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 0.81 K 0.18 C Shift Assignments>> CA :: 55.3242 CB :: 31.1143 CG :: 26.2247 CD :: 43.3409 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 :: 3.9455 HB2 :: 1.8198 HB3 :: 1.8198 HG2 :: 1.5554 HG3 :: 1.5554 HD2 :: 3.0322 HD3 :: 3.0322 HE :: 7.3737 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.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.66 L 0.24 R 0.09 C Shift Assignments>> CA :: 56.2118 CG :: 24.7342 CD :: 29.0220 CE :: 41.9703 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>> HA :: 4.2998 HG2 :: 1.2603 HG3 :: 1.2603 HD2 :: 1.5103 HD3 :: 1.5103 HE2 :: 2.7899 HE3 :: 2.7899 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) 1.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 61.2067 CB :: 38.0454 CG1 :: 27.4551 CG2 :: 17.2378 CD1 :: 13.1697 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 :: 8.2939 HA :: 3.9574 HB :: 1.5915 HG12 :: 1.2569 HG13 :: 1.0109 HG21 :: 0.4665 HG22 :: 0.4665 HG23 :: 0.4665 HD11 :: 0.7011 HD12 :: 0.7011 HD13 :: 0.7011 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 :: 122.1996 Ave N Shift Values>> N :: 121.46(4.28) 1.W4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.6664 CB :: 28.8478 CD1 :: 127.3444 CE3 :: 120.7918 CZ2 :: 114.7707 CZ3 :: 121.6733 CH2 :: 124.1182 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 :: 7.8155 HA :: 4.4138 HB2 :: 3.1471 HB3 :: 2.9992 HD1 :: 7.1385 HE1 :: 10.6687 HE3 :: 7.4040 HZ2 :: 7.4710 HZ3 :: 7.0090 HH2 :: 7.0190 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 :: 122.4362 NE1 :: 131.0490 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.W5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 57.3412 CB :: 28.6631 CD1 :: 127.2939 CE3 :: 120.9582 CZ2 :: 114.7022 CZ3 :: 121.7205 CH2 :: 124.2634 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 :: 6.9627 HA :: 4.2498 HB2 :: 2.9024 HB3 :: 2.5818 HD1 :: 6.8515 HE1 :: 10.5204 HE3 :: 7.1990 HZ2 :: 7.4380 HZ3 :: 6.9850 HH2 :: 7.1140 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 :: 118.2002 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.W6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 58.0934 CB :: 28.7205 CD1 :: 127.2572 CE3 :: 120.8324 CZ2 :: 114.7185 CZ3 :: 118.3595 CH2 :: 124.1484 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 :: 7.3920 HA :: 4.1970 HB2 :: 3.0102 HB3 :: 2.8821 HD1 :: 6.9160 HE1 :: 10.4023 HE3 :: 7.3570 HZ2 :: 7.3680 HZ3 :: 6.9200 HH2 :: 7.0790 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 :: 120.1857 NE1 :: 130.6645 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.W7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 58.0934 CB :: 29.0669 CD1 :: 126.9789 CE3 :: 120.7532 CZ2 :: 114.5301 CZ3 :: 121.7277 CH2 :: 124.3566 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 :: 7.0617 HA :: 4.1735 HB2 :: 2.9917 HB3 :: 2.7308 HD1 :: 6.7720 HE1 :: 10.2595 HE3 :: 7.2820 HZ2 :: 7.3350 HZ3 :: 6.9310 HH2 :: 7.0970 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 :: 119.5034 NE1 :: 130.1081 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.84 R 0.15 C Shift Assignments>> CA :: 55.1723 CB :: 42.5530 CG :: 27.1865 CD1 :: 25.6538 CD2 :: 23.7515 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 :: 7.1477 HA :: 4.0250 HB2 :: 1.4598 HB3 :: 1.4043 HG :: 1.2879 HD11 :: 0.7873 HD12 :: 0.7873 HD13 :: 0.7873 HD21 :: 0.7527 HD22 :: 0.7527 HD23 :: 0.7527 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 :: 120.0907 Ave N Shift Values>> N :: 121.86(3.9) 1.NH29 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 8 #Clerical: 0 #Suspicious: 0 #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: 77 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 9 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0