Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.0238 HA :: 4.0510 HB1 :: 1.1448 HB2 :: 1.1448 HB3 :: 1.1448 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 116.9638 Ave N Shift Values>> N :: 123.23(3.54) 1.F2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.5 Y 0.49 C Shift Assignments>> CB :: 39.8325 CD2 :: 131.8458 CE2 :: 131.6231 CZ :: 130.0700 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>> H :: 8.6275 HA :: 4.6047 HB2 :: 3.0366 HB3 :: 2.3461 HD2 :: 7.2332 HE2 :: 7.3442 HZ :: 7.2965 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) N Shift Assignments>> N :: 120.3495 Ave N Shift Values>> N :: 120.45(4.18) 1.Q3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.2509 HA :: 4.6024 HB2 :: 2.3076 HG2 :: 1.9864 HG3 :: 1.8523 HE21 :: 7.4719 HE22 :: 6.8568 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 123.8396 NE2 :: 112.3450 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.HYP4 Overall Status: Residue type HYP not supported. 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.46 V 0.46 A 0.07 C Shift Assignments>> CG2 :: 21.7655 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 :: 8.4452 HA :: 4.3455 HB :: 4.1863 HG21 :: 1.2067 HG22 :: 1.2067 HG23 :: 1.2067 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 :: 115.9803 Ave N Shift Values>> N :: 115.42(4.75) 1.T6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 57.9705 CB :: 70.0896 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 :: 8.2373 HA :: 4.6072 HB :: 4.1278 HG21 :: 1.2144 HG22 :: 1.2144 HG23 :: 1.2144 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 :: 118.7700 Ave N Shift Values>> N :: 115.42(4.75) 1.P7 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 63.3487 CB :: 32.1774 CD :: 58.3642(A) 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 :: 4.4013 HB2 :: 2.2750 HB3 :: 1.9052 HG2 :: 2.0735 HG3 :: 2.0166 HD2 :: 3.7528 HD3 :: 3.8579 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.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.97 F 0.01 C Shift Assignments>> CA :: 45.1722 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.5365 HA2 :: 3.9513 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.8721 Ave N Shift Values>> N :: 109.67(3.87) 1.N9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.2648 HA :: 4.7621 HB2 :: 2.7871 HB3 :: 2.7204 HD21 :: 7.5386 HD22 :: 6.8910 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 :: 118.5538 ND2 :: 112.7534 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 54.9909 CB :: 63.2284 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3164 HA :: 4.7302 HB2 :: 3.8263 HB3 :: 3.7786 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.1950 Ave N Shift Values>> N :: 116.28(3.52) 1.HYP11 Overall Status: Residue type HYP not supported. 1.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.97 F 0.01 C Shift Assignments>> CA :: 45.1522 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.5088 HA2 :: 3.8932 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.5638 Ave N Shift Values>> N :: 109.67(3.87) 1.V13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.52 T 0.47 C Shift Assignments>> CA :: 62.4350 CG1 :: 20.7363 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 :: 7.9837 HA :: 4.1238 HB :: 2.0810 HG11 :: 0.8895 HG12 :: 0.8895 HG13 :: 0.8895 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 :: 119.2529 Ave N Shift Values>> N :: 121.14(4.54) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.97 F 0.01 C Shift Assignments>> CA :: 45.1722 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4372 HA2 :: 3.9341 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.1268 Ave N Shift Values>> N :: 109.67(3.87) 1.H15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.99 C Shift Assignments>> CA :: 56.2802 CB :: 29.7363 CD2 :: 119.7593 CE1 :: 136.3429 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.0047 HA :: 4.5126 HB2 :: 3.0945 HB3 :: 3.2512 HD2 :: 7.1956 HE1 :: 8.5549 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.5006 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 9 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 0 C Shift Results: #Consistent: 20 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 66 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 14 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P7 Typing: Mistyped 1.P7 CD = 58.3642(A), Expected = 50.32, Std = 0.9900, ChiSquare = 4.4569e-16