Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.I1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.9660 HA :: 4.7710 HB :: 1.8770 HG12 :: 1.4560 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.7500 Ave N Shift Values>> N :: 121.46(4.28) 1.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.95 L 0.03 C Shift Assignments>> CA :: 51.8950 CB :: 38.5090 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 :: 8.3590 HA :: 4.9560 HB2 :: 3.1090 HB3 :: 2.8010 HD21 :: 7.5200 HD22 :: 6.9290 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 :: 123.7750 ND2 :: 112.3360 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.58 L 0.34 I 0.07 C Shift Assignments>> CA :: 58.0450 CB :: 41.9620 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.4950 HA :: 4.0170 HB2 :: 1.8800 HB3 :: 1.7950 HG :: 1.5460 HD11 :: 0.9820 HD12 :: 0.9820 HD13 :: 0.9820 HD21 :: 0.8610 HD22 :: 0.8610 HD23 :: 0.8610 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.4140 Ave N Shift Values>> N :: 121.86(3.9) 1.K4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> I 0.6 K 0.19 H 0.15 L 0.04 C Shift Assignments>> CA :: 59.9500 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 :: 8.1230 HA :: 3.9490 HB2 :: 1.8690 HB3 :: 1.7530 HG3 :: 1.6120 HD2 :: 1.4120 HD3 :: 1.4500 HE2 :: 3.0040 HE3 :: 3.0120 HZ1 :: 7.4120(U) HZ2 :: 7.4120(U) HZ3 :: 7.4120(U) 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 :: 118.0190 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 N 0.23 A 0.18 H 0.17 K 0.12 C Shift Assignments>> CA :: 54.6700 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.6970 HA :: 4.1540 HB1 :: 1.4580 HB2 :: 1.4580 HB3 :: 1.4580 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.2700 Ave N Shift Values>> N :: 123.23(3.54) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 H 0.32 L 0.17 I 0.08 N 0.01 A 0.01 C Shift Assignments>> CA :: 57.8260 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.7230 HA :: 4.0920 HB2 :: 1.8210 HB3 :: 1.8210 HG :: 1.6600 HD11 :: 0.8960 HD12 :: 0.8960 HD13 :: 0.8960 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.5740 Ave N Shift Values>> N :: 121.86(3.9) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 H 0.23 K 0.17 N 0.12 A 0.1 C Shift Assignments>> CA :: 55.3500 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2910 HA :: 3.9400 HB1 :: 1.4900 HB2 :: 1.4900 HB3 :: 1.4900 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.9460 Ave N Shift Values>> N :: 123.23(3.54) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 H 0.22 K 0.16 N 0.15 A 0.12 C Shift Assignments>> CA :: 55.1470 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7080 HA :: 4.0330 HB1 :: 1.4790 HB2 :: 1.4790 HB3 :: 1.4790 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.7100 Ave N Shift Values>> N :: 123.23(3.54) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 H 0.32 L 0.16 I 0.09 N 0.01 C Shift Assignments>> CA :: 57.8620 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.7120 HA :: 4.1010 HB2 :: 1.8380 HB3 :: 1.7590 HG :: 1.6600 HD11 :: 0.9220 HD12 :: 0.9220 HD13 :: 0.9220 HD21 :: 0.8780 HD22 :: 0.8780 HD23 :: 0.8780 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.0330 Ave N Shift Values>> N :: 121.86(3.9) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 H 0.23 K 0.18 N 0.12 A 0.09 C Shift Assignments>> CA :: 55.3920 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.3460 HA :: 3.9000 HB1 :: 1.4530 HB2 :: 1.4530 HB3 :: 1.4530 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.7140 Ave N Shift Values>> N :: 123.23(3.54) 1.K11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.98 I 0.01 C Shift Assignments>> CA :: 59.2100 CB :: 32.2450 CG :: 25.8300 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 :: 7.9480 HA :: 3.9140 HB2 :: 1.9140 HB3 :: 1.8280 HG2 :: 1.6640 HG3 :: 1.6570 HE2 :: 2.9480 HE3 :: 2.9320 HZ1 :: 7.4340(U) HZ2 :: 7.4340(U) HZ3 :: 7.4340(U) 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 :: 114.3400 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.71 H 0.27 C Shift Assignments>> CA :: 58.3400 CB :: 32.9420 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 :: 7.5370 HA :: 4.1460 HB2 :: 2.0160 HB3 :: 1.6880 HG2 :: 1.6420 HG3 :: 1.6420 HD2 :: 1.4560 HD3 :: 1.4640 HE2 :: 2.9910 HE3 :: 2.9730 HZ1 :: 7.4660(U) HZ2 :: 7.4660(U) HZ3 :: 7.4660(U) 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 :: 117.1550 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.96 K 0.01 H 0.01 C Shift Assignments>> CA :: 62.3730 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.6370 HA :: 4.1590 HB :: 1.9070 HG12 :: 1.3340 HG13 :: 1.5600 HG21 :: 0.9330 HG22 :: 0.9330 HG23 :: 0.9330 HD11 :: 0.8580 HD12 :: 0.8580 HD13 :: 0.8580 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 115.3200 Ave N Shift Values>> N :: 121.46(4.28) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.77 K 0.21 I 0.01 C Shift Assignments>> CA :: 53.9500 CB :: 41.9880 CG :: 27.2880 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> HA :: 4.3990 HB2 :: 1.8010 HB3 :: 1.6060 HG :: 1.8010 HD11 :: 0.8950 HD12 :: 0.8950 HD13 :: 0.8950 HD21 :: 0.8820 HD22 :: 0.8820 HD23 :: 0.8820 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.6370 Ave N Shift Values>> N :: 121.86(3.9) 1.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 11 #Clerical: 3 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 13 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 14 #Suspicious: 0 C Shift Results: #Consistent: 20 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 108 #Duplicate: 0 #Unknown: 9 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 15 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K4 HZ1 = 7.4120(U) 1.K4 HZ2 = 7.4120(U) 1.K4 HZ3 = 7.4120(U) 1.K11 HZ1 = 7.4340(U) 1.K11 HZ2 = 7.4340(U) 1.K11 HZ3 = 7.4340(U) 1.K12 HZ1 = 7.4660(U) 1.K12 HZ2 = 7.4660(U) 1.K12 HZ3 = 7.4660(U)