Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.59 G 0.22 D 0.11 K 0.04 I 0.01 C Shift Assignments>> CA :: 43.577 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.5985 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.98 C Shift Assignments>> CA :: 58.382 CB :: 40.924 CG1 :: 24.272 CD1 :: 13.662 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 :: 9.007 HA :: 4.06891666667 HB :: 1.77233333333 HG12 :: 1.207 HG21 :: 1.453 HG22 :: 1.453 HG23 :: 1.453 HD11 :: 0.955666666667 HD12 :: 0.955666666667 HD13 :: 0.955666666667 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 :: 119.303 Ave N Shift Values>> N :: 121.46(4.28) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 G 0.36 K 0.22 A 0.01 C Shift Assignments>> CA :: 55.2 CB :: 43.4475 CG :: 24.534 CD1 :: 26.908 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 :: 8.14116666667 HA :: 3.8995 HB2 :: 1.743 HG :: 0.992333333333 HD11 :: 0.834 HD12 :: 0.834 HD13 :: 0.834 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 :: 118.553 Ave N Shift Values>> N :: 121.86(3.9) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 D 0.31 K 0.14 I 0.14 N 0.06 C Shift Assignments>> CA :: 57.314 CB :: 40.401 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 :: 7.85175 HA :: 4.31475 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 :: 120.688 Ave N Shift Values>> N :: 120.65(3.86) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 I 0.04 L 0.02 C Shift Assignments>> CA :: 55.159 CB :: 19.178 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.84425 HA :: 4.20225 HB1 :: 1.58275 HB2 :: 1.58275 HB3 :: 1.58275 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.018 Ave N Shift Values>> N :: 123.23(3.54) 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 65.363 CB :: 37.549 CG1 :: 29.219 CG2 :: 17.501 CD1 :: 13.614 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 :: 8.2285 HA :: 3.68114285714 HB :: 2.05483333333 HG12 :: 1.154 HG21 :: 0.92 HG22 :: 0.92 HG23 :: 0.92 HD11 :: 1.014375 HD12 :: 1.014375 HD13 :: 1.014375 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 :: 117.386 Ave N Shift Values>> N :: 121.46(4.28) 1.K7 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.94 G 0.05 C Shift Assignments>> CA :: 60.753 CB :: 29.819 CG :: 26.204 CD :: 29.23 CE :: 41.965 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 :: 8.32275 HA :: 3.8738 HB2 :: 1.9335 HG2 :: 1.40176923077 HD2 :: 1.6508 HE2 :: 1.418(S) HZ1 :: 7.57125(U) HZ2 :: 7.57125(U) HZ3 :: 7.57125(U) 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 :: 117.897 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (HE2 > HB2 : 0.9970) (HE2 > HD2 : 0.9981) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 I 0.02 C Shift Assignments>> CA :: 54.152 CB :: 18.224 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.81675 HA :: 4.1625 HB1 :: 1.553 HB2 :: 1.553 HB3 :: 1.553 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.44 Ave N Shift Values>> N :: 123.23(3.54) 1.I9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 G 0.19 A 0.05 C Shift Assignments>> CA :: 64.935 CB :: 38.058 CG1 :: 17.761(S) CD1 :: 12.856 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 :: 8.1484 HA :: 3.75657142857 HB :: 1.9965 HG12 :: 0.941 HG21 :: 0.95475 HG22 :: 0.95475 HG23 :: 0.95475 HD11 :: 0.883 HD12 :: 0.883 HD13 :: 0.883 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 :: 117.545 Ave N Shift Values>> N :: 121.46(4.28) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 I 0.05 L 0.02 C Shift Assignments>> CA :: 55.261 CB :: 19.032 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.397 HA :: 3.97725 HB1 :: 1.47425 HB2 :: 1.47425 HB3 :: 1.47425 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.493 Ave N Shift Values>> N :: 123.23(3.54) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.97 I 0.02 C Shift Assignments>> CA :: 59.002 CB :: 32.5205 CG :: 26.208 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 :: 8.07 HA :: 4.02758333333 HB2 :: 1.93625 HG2 :: 1.6195 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 :: 119.236 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 I 0.01 C Shift Assignments>> CA :: 53.698 CB :: 18.538 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.824 HA :: 4.21025 HB1 :: 1.547 HB2 :: 1.547 HB3 :: 1.547 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.286 Ave N Shift Values>> N :: 123.23(3.54) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 I 0.07 C Shift Assignments>> CA :: 55.186 CB :: 18.516 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.16025 HA :: 4.1745 HB1 :: 1.44725 HB2 :: 1.44725 HB3 :: 1.44725 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.831 Ave N Shift Values>> N :: 123.23(3.54) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.15 D 0.01 C Shift Assignments>> CA :: 45.038 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA3 :: 3.898 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.071 Ave N Shift Values>> N :: 109.67(3.87) 1.NH215 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 13 #Suspicious: 1 C Shift Results: #Consistent: 38 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 75 #Duplicate: 0 #Unknown: 3 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 13 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K7 HE2 = 1.418(S), Expected = 2.92, Std = 0.1900, ChiSquare = 2.6737e-15 1.K7 HZ1 = 7.57125(U) 1.K7 HZ2 = 7.57125(U) 1.K7 HZ3 = 7.57125(U) 1.K7 SRO Rule Break>> HE2 > HB2 : 0.997029997029997 1.K7 SRO Rule Break>> HE2 > HD2 : 0.998085513720485 1.I9 CG1 = 17.761(S), Expected = 27.71, Std = 1.6800, ChiSquare = 3.1800e-09