Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.R1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.43 C 0.33 K 0.19 G 0.03 C Shift Assignments>> CA :: 55.403 CB :: 31.160 CG :: 26.126 CD :: 42.915 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> HA :: 3.817 HB2 :: 1.693 HB3 :: 1.693 HG2 :: 1.428 HG3 :: 1.428 HD2 :: 2.980 HD3 :: 2.980 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.36 C 0.33 K 0.28 R 0.01 C Shift Assignments>> CA :: 55.505 CB :: 40.615 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> HA :: 4.465 HB2 :: 2.808 HB3 :: 3.098 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 C 0.41 R 0.04 C Shift Assignments>> CA :: 55.709 CB :: 34.528 CG :: 24.398 CD :: 29.194 CE :: 41.845 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 :: 8.369 HA :: 4.442 HB2 :: 1.492 HB3 :: 1.464 HG2 :: 1.153 HG3 :: 1.106 HD2 :: 1.356 HD3 :: 1.473 HE2 :: 2.694 HE3 :: 2.694 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 :: 122.509 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> CA :: 61.425 CB :: 69.799 CG2 :: 21.219 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 :: 8.469 HA :: 4.183 HB :: 3.809 HG21 :: 0.957 HG22 :: 0.957 HG23 :: 0.957 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 :: 117.614 Ave N Shift Values>> N :: 115.42(4.75) 1.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 C 0.06 R 0.04 C Shift Assignments>> CA :: 55.300 CB :: 45.223 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.642 HA :: 4.968 HB2 :: 2.827 HB3 :: 2.734 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.221 Ave N Shift Values>> N :: 120.17(4.64) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.243 CB :: 63.814 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.530 HA :: 4.249 HB2 :: 3.611 HB3 :: 3.554 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) N Shift Assignments>> N :: 118.392 Ave N Shift Values>> N :: 116.28(3.52) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.38 R 0.18 C Shift Assignments>> CA :: 56.749 CB :: 30.797 CG :: 24.654 CD :: 28.899 CE :: 41.941 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 :: 8.702 HA :: 3.873 HB2 :: 1.690 HB3 :: 1.601 HG2 :: 1.188 HG3 :: 1.149 HD2 :: 1.435 HD3 :: 1.435 HE2 :: 2.736 HE3 :: 2.736 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 :: 123.016 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 C 0.03 R 0.02 C Shift Assignments>> CA :: 45.119 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.447 HA2 :: 3.889 HA3 :: 3.447 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.178 Ave N Shift Values>> N :: 109.67(3.87) 1.R9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 C 0.34 G 0.06 K 0.05 C Shift Assignments>> CA :: 55.237 CB :: 30.955 CG :: 26.875 CD :: 43.300 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.833 HA :: 4.290 HB2 :: 1.627 HB3 :: 1.573 HG2 :: 1.404 HG3 :: 1.326 HD2 :: 2.958 HD3 :: 2.958 HE :: 7.002 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.407 NE :: 84.311 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 R 0.28 C 0.09 C Shift Assignments>> CA :: 55.015 CB :: 44.477 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.518 HA :: 4.936 HB2 :: 2.780 HB3 :: 2.674 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.295 Ave N Shift Values>> N :: 120.17(4.64) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.51 C 0.29 K 0.1 G 0.08 C Shift Assignments>> CA :: 53.377 CB :: 30.693 CG :: 26.146 CD :: 43.107 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.626 HA :: 4.543 HB2 :: 1.610 HB3 :: 1.500 HG2 :: 1.412 HG3 :: 1.412 HD2 :: 2.965 HD3 :: 2.965 HE :: 7.037 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.138 NE :: 84.365 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.P12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> CA :: 62.926 CB :: 32.063 CG :: 27.268 CD :: 50.526 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.276 HB2 :: 2.060 HB3 :: 1.616 HG2 :: 1.744 HG3 :: 1.832 HD2 :: 3.414 HD3 :: 3.581 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.39 R 0.08 C Shift Assignments>> CA :: 55.898 CB :: 33.269 CG :: 24.880 CD :: 29.354 CE :: 41.861 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 :: 7.975 HA :: 4.409 HB2 :: 1.568 HB3 :: 1.368 HG2 :: 1.197 HG3 :: 1.197 HD2 :: 1.433 HD3 :: 1.433 HE2 :: 2.743 HE3 :: 2.743 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 :: 123.183 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.79 C 0.2 C Shift Assignments>> CA :: 63.719 CB :: 31.930 CG :: 27.216 CD :: 50.475 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.101 HB2 :: 2.056 HB3 :: 1.662 HG2 :: 1.816 HG3 :: 1.767 HD2 :: 3.570 HD3 :: 3.459 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.78 C 0.2 C Shift Assignments>> CA :: 53.351 CB :: 37.761 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 :: 8.329 HA :: 4.334 HB2 :: 2.634 HB3 :: 2.584 HD21 :: 6.741 HD22 :: 7.456 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 :: 115.148 ND2 :: 113.390 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.66 C 0.19 K 0.13 C Shift Assignments>> CA :: 53.632 CB :: 40.643 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.037 HA :: 4.421 HB2 :: 2.989 HB3 :: 2.741 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.344 Ave N Shift Values>> N :: 120.17(4.64) 1.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 R 0.05 C 0.04 C Shift Assignments>> CA :: 44.918 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.399 HA2 :: 3.687 HA3 :: 3.687 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.340 Ave N Shift Values>> N :: 109.67(3.87) 1.NH218 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 17 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 17 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 17 #Suspicious: 0 C Shift Results: #Consistent: 52 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 106 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0