Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.2KT1 Overall Status: Residue type 2KT not supported. 1.DBU2 Overall Status: Residue type DBU not supported. 1.P3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.63 C 0.36 C Shift Assignments>> C :: 174.347 CA :: 63.093 CB :: 30.498 CG :: 25.875 CD :: 50.633 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 :: 4.434 HB2 :: 2.368 HB3 :: 1.980 HG2 :: 2.039 HG3 :: 1.958 HD2 :: 3.724 HD3 :: 3.636 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.DBU4 Overall Status: Residue type DBU not supported. 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 C 0.23 L 0.23 C Shift Assignments>> C :: 174.867 CA :: 54.427 CB :: 40.397 CD1 :: 23.069 CD2 :: 20.904 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 :: 8.005 HA :: 4.346 HB2 :: 1.774 HB3 :: 1.620 HD11 :: 0.904 HD12 :: 0.904 HD13 :: 0.904 HD21 :: 0.869 HD22 :: 0.869 HD23 :: 0.869 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 :: 116.000 Ave N Shift Values>> N :: 121.86(3.9) 1.DAL6 Overall Status: Residue type DAL not supported. 1.DBU7 Overall Status: Residue type DBU not supported. 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.02 C Shift Assignments>> C :: 177.688 CA :: 53.565 CB :: 16.595 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.986 HA :: 4.079 HB1 :: 1.499 HB2 :: 1.499 HB3 :: 1.499 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.427 Ave N Shift Values>> N :: 123.23(3.54) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.51 C 0.48 C Shift Assignments>> C :: 175.839 CA :: 64.537 CB :: 29.917 CG1 :: 19.099 CG2 :: 20.283 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.682 HA :: 3.755 HB :: 2.367 HG11 :: 1.044 HG12 :: 1.044 HG13 :: 1.044 HG21 :: 1.127 HG22 :: 1.127 HG23 :: 1.127 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 116.269 Ave N Shift Values>> N :: 121.14(4.54) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 V 0.26 W 0.14 K 0.12 E 0.07 P 0.04 C Shift Assignments>> C :: 174.112 CA :: 60.154 CB :: 32.034 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.691 HA :: 4.018 HB2 :: 2.986 HB3 :: 2.947 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 :: 119.878 Ave N Shift Values>> N :: 120.17(4.64) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.03 C Shift Assignments>> C :: 176.905 CA :: 53.878 CB :: 16.102 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.217 HA :: 3.927 HB1 :: 1.436 HB2 :: 1.436 HB3 :: 1.436 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.263 Ave N Shift Values>> N :: 123.23(3.54) 1.DAL12 Overall Status: Residue type DAL not supported. 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.03 C Shift Assignments>> C :: 177.385 CA :: 53.954 CB :: 16.360 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.092 HA :: 4.073 HB1 :: 1.519 HB2 :: 1.519 HB3 :: 1.519 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.935 Ave N Shift Values>> N :: 123.23(3.54) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 174.551 CA :: 64.788 CB :: 30.124 CG1 :: 19.181 CG2 :: 20.716 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.910 HA :: 3.507 HB :: 2.178 HG11 :: 0.924 HG12 :: 0.924 HG13 :: 0.924 HG21 :: 1.050 HG22 :: 1.050 HG23 :: 1.050 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.259 Ave N Shift Values>> N :: 121.14(4.54) 1.DAL15 Overall Status: Residue type DAL not supported. 1.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 C 0.31 C Shift Assignments>> C :: 175.942 CA :: 65.691 CB :: 30.044 CG1 :: 19.178 CG2 :: 20.873 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.590 HA :: 3.736 HB :: 2.377 HG11 :: 1.050 HG12 :: 1.050 HG13 :: 1.050 HG21 :: 1.170 HG22 :: 1.170 HG23 :: 1.170 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.775 Ave N Shift Values>> N :: 121.14(4.54) 1.DBU17 Overall Status: Residue type DBU not supported. 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.27 C Shift Assignments>> C :: 175.098 CA :: 65.313 CB :: 30.005 CG1 :: 19.621 CG2 :: 21.078 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.535 HA :: 3.902 HB :: 2.351 HG11 :: 1.058 HG12 :: 1.058 HG13 :: 1.058 HG21 :: 1.119 HG22 :: 1.119 HG23 :: 1.119 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.616 Ave N Shift Values>> N :: 121.14(4.54) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.04 C Shift Assignments>> C :: 177.116 CA :: 54.163 CB :: 15.829 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.307 HA :: 4.175 HB1 :: 1.703 HB2 :: 1.703 HB3 :: 1.703 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.585 Ave N Shift Values>> N :: 123.23(3.54) 1.DBB20 Overall Status: Residue type DBB not supported. 1.W21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 W 0.19 C Shift Assignments>> C :: 176.231 CA :: 59.786 CB :: 27.685 CG :: 109.553 CD1 :: 124.662 CD2 :: 128.353 CE2 :: 137.674 CE3 :: 118.638 CZ2 :: 111.918 CZ3 :: 119.335 CH2 :: 121.827 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 :: 8.187 HA :: 4.367 HB2 :: 3.420 HB3 :: 3.511 HD1 :: 6.934 HE1 :: 10.271 HE3 :: 7.573 HZ2 :: 7.296 HZ3 :: 6.968 HH2 :: 7.060 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 :: 123.797 NE1 :: 127.808 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Y22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 Y 0.23 C Shift Assignments>> C :: 174.987 CA :: 60.488 CB :: 37.356 CG :: 128.536 CD1 :: 130.774 CD2 :: 130.774 CE1 :: 115.808 CE2 :: 115.808 CZ :: 156.795 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.771 HA :: 3.748 HB2 :: 2.877 HB3 :: 2.627 HD1 :: 6.612 HD2 :: 6.612 HE1 :: 6.562 HE2 :: 6.562 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.390 Ave N Shift Values>> N :: 120.52(4.2) 1.Y23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.79 Y 0.2 C Shift Assignments>> C :: 174.378 CA :: 56.656 CB :: 36.386 CG :: 129.999 CD1 :: 131.003 CD2 :: 131.003 CE1 :: 115.617 CE2 :: 115.676 CZ :: 157.065 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.391 HA :: 4.495 HB2 :: 2.704 HB3 :: 3.209 HD1 :: 7.279 HD2 :: 7.279 HE1 :: 6.749 HE2 :: 6.749 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 111.144 Ave N Shift Values>> N :: 120.52(4.2) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 170.213 CA :: 45.797 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.775 HA2 :: 3.913 HA3 :: 3.913 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.988 Ave N Shift Values>> N :: 109.67(3.87) 1.TEE25 Overall Status: Residue type TEE not supported. ########################################################################### Overall Results: #Consistent: 15 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 15 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 15 #Suspicious: 0 C Shift Results: #Consistent: 76 #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: 15 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0