Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.312 CB :: 62.473 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 3.562 HB2 :: 3.809 HB3 :: 3.809 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.W2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.230 CB :: 31.145 CD1 :: 127.714 CE3 :: 120.211 CZ2 :: 115.086 CZ3 :: 122.613 CH2 :: 124.810 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.854 HA :: 5.173 HB2 :: 3.008 HB3 :: 2.986 HD1 :: 7.380 HE1 :: 10.264 HE3 :: 7.368 HZ2 :: 7.417 HZ3 :: 7.197 HH2 :: 7.278 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 123.118 NE1 :: 129.820 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.T3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CB :: 71.546 CG2 :: 20.947 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.449 HA :: 4.866 HB :: 4.000 HG21 :: 1.113 HG22 :: 1.113 HG23 :: 1.113 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.509 Ave N Shift Values>> N :: 115.42(4.75) 1.W4 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 1 C Shift Assignments>> CB :: 28.858 CD1 :: 127.231 CE3 :: 120.096 CZ2 :: 113.812 CZ3 :: 121.627 CH2 :: 124.721 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.779 HA :: 4.653 HB2 :: 2.951 HB3 :: 2.129 HD1 :: 6.849 HE1 :: 9.879 HE3 :: 5.825(S) HZ2 :: 7.215 HZ3 :: 6.590 HH2 :: 6.966 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 128.755 NE1 :: 128.291 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.54 E 0.45 C Shift Assignments>> CA :: 55.024 CB :: 31.287 CG :: 33.650 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.479 HA :: 4.385 HB2 :: 1.936 HB3 :: 1.788 HG2 :: 2.238 HG3 :: 2.191 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 126.710 Ave N Shift Values>> N :: 120.67(3.48) 1.N6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.82 E 0.16 K 0.01 C Shift Assignments>> CA :: 54.082 CB :: 37.522 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.105 HA :: 4.178 HB2 :: 2.908 HB3 :: 2.623 HD21 :: 7.571 HD22 :: 6.877 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 122.741 ND2 :: 113.192 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 45.809 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.556 HA2 :: 3.841 HA3 :: 3.250 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.000 Ave N Shift Values>> N :: 109.67(3.87) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.95 G 0.04 C Shift Assignments>> CA :: 54.623 CB :: 35.468 CG :: 23.626 CD :: 29.171 CE :: 42.274 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 6.905 HA :: 4.284 HB2 :: 1.712 HB3 :: 1.636 HG2 :: 1.264 HG3 :: 1.220 HD2 :: 1.636 HD3 :: 1.636 HE2 :: 3.002 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.670 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.365 CB :: 29.824 CD1 :: 127.867 CE3 :: 120.076 CZ2 :: 115.165 CZ3 :: 122.054 CH2 :: 124.639 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.650 HA :: 5.088 HB2 :: 3.233 HB3 :: 2.901 HD1 :: 7.233 HE1 :: 9.845 HE3 :: 7.173 HZ2 :: 7.253 HZ3 :: 7.056 HH2 :: 7.175 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 124.398 NE1 :: 129.356 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CB :: 71.903 CG2 :: 20.869 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.722 HA :: 4.868 HB :: 4.025 HG21 :: 1.179 HG22 :: 1.179 HG23 :: 1.179 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 122.020 Ave N Shift Values>> N :: 115.42(4.75) 1.W11 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.017 CB :: 28.640 CD1 :: 127.821 CE3 :: 120.835 CZ2 :: 114.714 CZ3 :: 120.489 CH2 :: 124.011 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.959 HA :: 4.235 HB2 :: 2.749 HB3 :: 2.061 HD1 :: 6.804 HE1 :: 9.996 HE3 :: 5.349(S) HZ2 :: 7.385 HZ3 :: 6.578 HH2 :: 7.094 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 129.087 NE1 :: 129.918 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.98 G 0.01 C Shift Assignments>> CA :: 54.282 CB :: 33.636 CG :: 24.447 CD :: 28.826 CE :: 42.021 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.599 HA :: 4.144 HB2 :: 1.469 HB3 :: 1.348 HG2 :: 1.207 HG3 :: 1.118 HD2 :: 1.508 HE2 :: 2.825 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 128.572 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.NH213 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 10 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 12 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 12 #Suspicious: 0 C Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 85 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.W4 HE3 = 5.825(S), Expected = 7.31, Std = 0.4100, ChiSquare = 2.9239e-04 1.W11 HE3 = 5.349(S), Expected = 7.31, Std = 0.4100, ChiSquare = 1.7276e-06