Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.F1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.95 W 0.04 C Shift Assignments>> CD1 :: 129.6661 CD2 :: 129.3643 CE1 :: 129.6180 CE2 :: 129.0984 CZ :: 128.2026 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> HD1 :: 7.3390 HD2 :: 7.3406 HE1 :: 7.3985 HE2 :: 7.3976 HZ :: 7.3677 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.4 E 0.25 I 0.21 N 0.06 D 0.04 L 0.02 C Shift Assignments>> CA :: 57.5769 CB :: 37.8127 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 :: 8.8040 HA :: 4.2878 HB :: 1.7832 HG13 :: 1.1088 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) 1.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.89 D 0.05 F 0.02 C Shift Assignments>> CA :: 50.1867 CB :: 37.5379 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.6565 HA :: 4.6976 HB2 :: 2.5240 HB3 :: 2.7980 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.6212 Ave N Shift Values>> N :: 120.65(3.86) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 1 C Shift Assignments>> CA :: 60.8638 CB :: 66.8254 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 :: 8.3341 HA :: 4.2178 HB :: 4.3828 HG21 :: 1.2778 HG22 :: 1.2778 HG23 :: 1.2778 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 :: 118.8709 Ave N Shift Values>> N :: 115.42(4.75) 1.N5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 G 0.28 H 0.09 W 0.04 E 0.03 F 0.01 C Shift Assignments>> CA :: 49.3790 CB :: 34.6352 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 :: 8.0283 HA :: 4.9463 HB2 :: 2.8502 HB3 :: 3.2229 HD21 :: 7.0252 HD22 :: 8.3172 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>> ND2 :: 117.3265 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.61 N 0.19 H 0.08 F 0.05 W 0.03 I 0.01 C Shift Assignments>> CA :: 54.5665 CB :: 35.1357 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 :: 8.0410 HA :: 4.3510 HB2 :: 2.5615 HB3 :: 2.9988 HD21 :: 6.7765 HD22 :: 7.5770 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 :: 116.1381 ND2 :: 112.6753 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.81 D 0.12 F 0.03 L 0.02 C Shift Assignments>> CA :: 50.5709 CB :: 38.5584 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.1060 HA :: 4.7164 HB2 :: 2.5510 HB3 :: 3.0292 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 115.9048 Ave N Shift Values>> N :: 120.65(3.86) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.59 D 0.19 F 0.14 I 0.03 G 0.02 N 0.01 C Shift Assignments>> CA :: 42.6099 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.9931 HA2 :: 3.5293 HA3 :: 3.9520 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 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 :: 52.6938 CB :: 29.6773 CD1 :: 125.1758 CE3 :: 118.3814 CZ2 :: 111.7406 CZ3 :: 119.1950 CH2 :: 121.7413 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 :: 8.3889 HA :: 5.0412 HB2 :: 3.0747 HB3 :: 3.1984 HD1 :: 7.1133 HE1 :: 10.0055 HE3 :: 7.6474 HZ2 :: 7.4773 HZ3 :: 7.1497 HH2 :: 7.2271 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 :: 128.8981 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.0070 HA :: 4.8980 HB :: 1.8408 HG12 :: 1.2406 HG13 :: 1.3298 HG21 :: 0.6399 HG22 :: 0.6399 HG23 :: 0.6399 HD11 :: 0.5521 HD12 :: 0.5521 HD13 :: 0.5521 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) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.39 N 0.3 D 0.14 L 0.07 H 0.04 W 0.02 F 0.01 C Shift Assignments>> CA :: 52.3485 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 :: 8.7767 HA :: 4.6541 HB2 :: 1.9453 HB3 :: 2.0056 HG2 :: 2.2483 HG3 :: 2.3428 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 :: 126.4664 Ave N Shift Values>> N :: 120.67(3.48) 1.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 L 0.36 F 0.04 D 0.04 C Shift Assignments>> CA :: 44.2934 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.7773 HA2 :: 3.7240 HA3 :: 3.9585 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.4961 Ave N Shift Values>> N :: 109.67(3.87) 1.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.7 E 0.12 F 0.08 D 0.06 L 0.01 C Shift Assignments>> CA :: 53.4699 CB :: 37.2300 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.1936 HA :: 4.4041 HB2 :: 2.7352 HB3 :: 2.7844 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.55 W 0.3 E 0.1 N 0.01 C Shift Assignments>> CA :: 54.7318 CG :: 33.4992 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 :: 8.2203 HA :: 4.2652 HB2 :: 2.2893 HB3 :: 2.3545 HG2 :: 2.7279 HG3 :: 2.7279 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 :: 119.0664 Ave N Shift Values>> N :: 120.67(3.48) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.37 N 0.29 D 0.15 L 0.07 H 0.04 W 0.02 F 0.01 E 0.01 C Shift Assignments>> CA :: 52.7919 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 :: 7.3259 HA :: 3.7501 HB2 :: 1.4532 HB3 :: 1.5661 HG :: 1.1541 HD11 :: 0.8308 HD12 :: 0.8308 HD13 :: 0.8308 HD21 :: 0.5015 HD22 :: 0.5015 HD23 :: 0.5015 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) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.39 N 0.3 D 0.14 L 0.07 H 0.04 W 0.02 F 0.01 E 0.01 C Shift Assignments>> CA :: 52.3954 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 :: 7.2890 HA :: 4.3226 HB2 :: 1.6324 HB3 :: 1.7677 HG :: 1.4649 HD11 :: 0.9462 HD12 :: 0.9462 HD13 :: 0.9462 HD21 :: 0.8582 HD22 :: 0.8582 HD23 :: 0.8582 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) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 N 0.27 D 0.09 L 0.03 H 0.02 W 0.01 C Shift Assignments>> CA :: 49.7204 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7879 HA :: 4.3170 HB1 :: 1.4641 HB2 :: 1.4641 HB3 :: 1.4641 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.6324 Ave N Shift Values>> N :: 123.23(3.54) 1.NH218 Overall Status: Residue type NH2 not supported. 2.LA1 Overall Status: Residue type LA not supported. ########################################################################### Overall Results: #Consistent: 17 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 16 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 17 #Suspicious: 0 C Shift Results: #Consistent: 34 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 105 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 11 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0