Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.W1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.2218 CB :: 32.0444 CD1 :: 127.5395 CE3 :: 121.1824 CZ2 :: 114.7493 CZ3 :: 121.3796 CH2 :: 124.0601 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>> HA :: 3.5887 HB2 :: 2.4901 HB3 :: 2.8285 HD1 :: 7.3610 HE1 :: 10.7497 HE3 :: 7.2320 HZ2 :: 7.4805 HZ3 :: 6.9695 HH2 :: 7.0750 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>> NE1 :: 131.1013 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 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 :: 59.3027 CB :: 28.3175 CD1 :: 128.3566 CE3 :: 120.8729 CZ2 :: 115.2332 CZ3 :: 121.8557 CH2 :: 124.6161 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>> HA :: 4.3027 HB2 :: 3.3565 HB3 :: 3.3914 HD1 :: 7.5273 HE1 :: 10.9549 HE3 :: 7.4085 HZ2 :: 7.5728 HZ3 :: 7.0515 HH2 :: 7.2030 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>> NE1 :: 131.9467 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.W3 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.1829 CB :: 27.6919 CD1 :: 127.2193 CE3 :: 120.7767 CZ2 :: 114.7721 CZ3 :: 121.7382 CH2 :: 124.1556 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 :: 6.6149 HA :: 3.9303 HB2 :: 1.9836(S) HB3 :: 2.9064 HD1 :: 6.4907 HE1 :: 10.4270 HE3 :: 7.0720 HZ2 :: 7.0104 HZ3 :: 6.8225 HH2 :: 6.8425 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 :: 119.0160 NE1 :: 131.2832 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.97 K 0.01 C Shift Assignments>> CA :: 57.1662 CB :: 41.9176 CD1 :: 24.7559 CD2 :: 25.2393 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 :: 6.8911 HA :: 3.9720 HB2 :: 1.2640 HB3 :: 1.4390 HD11 :: 0.7670 HD12 :: 0.7670 HD13 :: 0.7670 HD21 :: 0.8590 HD22 :: 0.8590 HD23 :: 0.8590 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 :: 121.2910 Ave N Shift Values>> N :: 121.86(3.9) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.89 K 0.1 C Shift Assignments>> CA :: 58.1798 CB :: 30.0806 CG :: 27.7459 CD :: 43.4806 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 :: 7.6024 HA :: 4.0050 HB2 :: 1.8290 HB3 :: 1.9060 HG2 :: 1.6585 HG3 :: 1.6585 HD2 :: 3.1650 HD3 :: 3.1650 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 :: 116.4023 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.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.75 R 0.24 C Shift Assignments>> CA :: 57.6041 CB :: 32.4357 CG :: 25.0450 CD :: 28.9688 CE :: 42.0750 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 :: 7.7287 HA :: 4.1090 HB2 :: 1.8730 HB3 :: 1.8730 HG2 :: 1.4655 HG3 :: 1.4655 HD2 :: 1.7390 HD3 :: 1.7390 HE2 :: 2.9880 HE3 :: 2.9880 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 :: 117.4544 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 63.1688 CB :: 38.6928 CG1 :: 27.5902 CG2 :: 17.8126 CD1 :: 13.8873 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 :: 7.4775 HA :: 3.9740 HB :: 1.9150 HG12 :: 1.2435 HG13 :: 1.6130 HG21 :: 0.7865 HG22 :: 0.7865 HG23 :: 0.7865 HD11 :: 0.8970 HD12 :: 0.8970 HD13 :: 0.8970 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 :: 116.0646 Ave N Shift Values>> N :: 121.46(4.28) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.8159 CB :: 30.5187 CD1 :: 127.2991 CE3 :: 120.7457 CZ2 :: 114.7185 CZ3 :: 121.5091 CH2 :: 124.0080 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 :: 7.5899 HA :: 4.5730 HB2 :: 3.1471 HB3 :: 3.2581 HD1 :: 7.2407 HE1 :: 10.5545 HE3 :: 7.5050 HZ2 :: 7.4389 HZ3 :: 6.9700 HH2 :: 7.0610 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 :: 119.0111 NE1 :: 130.1639 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.NH29 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 7 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 8 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 8 #Suspicious: 0 C Shift Results: #Consistent: 46 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 76 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 10 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.W3 HB2 = 1.9836(S), Expected = 3.19, Std = 0.3500, ChiSquare = 5.6715e-04