Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.Y1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.22 K 0.13 F 0.12 Y 0.09 N 0.06 C 0.06 R 0.01 C Shift Assignments>> CA :: 55.16493079 CB :: 41.1309049 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 :: 7.197037025 HA :: 4.568839213 HB2 :: 2.90879657 HB3 :: 2.979076497 HD1 :: 6.969515671 HD2 :: 6.969515671 HE1 :: 6.813453241 HE2 :: 6.813453241 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 :: 120.1833084 Ave N Shift Values>> N :: 120.52(4.2) 1.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.35 R 0.13 A 0.04 G 0.02 C Shift Assignments>> CA :: 53.55112057 CB :: 34.02427485 CG :: 23.58607978 CD :: 28.38828656 CE :: 42.39182277 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 :: 8.544064792 HA :: 4.626170591 HB2 :: 1.737040362 HB3 :: 1.832652456 HG2 :: 1.287571037 HG3 :: 1.479923897 HD2 :: 1.644951239 HD3 :: 1.691274962 HE2 :: 3.135661788 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 :: 125.9967035 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.19 Q 0.17 L 0.15 C 0.13 K 0.12 H 0.12 E 0.08 C Shift Assignments>> CA :: 55.52036059 CB :: 27.87843681 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.821010321 HA :: 4.588484757 HB2 :: 2.771870474 HB3 :: 3.459013536 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 :: 131.2273295 Ave N Shift Values>> N :: 120.17(4.64) 1.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.25 Q 0.21 K 0.18 R 0.02 C Shift Assignments>> CA :: 54.92756888 CB :: 28.14816319 CG :: 35.45190458 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 :: 8.723326056 HA :: 4.160037592 HB2 :: 2.01818342 HB3 :: 2.062170374 HG2 :: 2.271834511 HG3 :: 2.299426879 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 :: 120.5969356 Ave N Shift Values>> N :: 120.67(3.48) 1.H5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.2 H 0.19 K 0.16 C 0.16 R 0.12 E 0.09 L 0.05 C Shift Assignments>> CA :: 53.69627325 CB :: 28.85102463 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 :: 8.179588696 HA :: 4.559759834 HB2 :: 3.020917143 HB3 :: 3.15347268 HD2 :: 7.08 HE1 :: 8.23 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 :: 123.5839791 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.18 Q 0.18 E 0.17 H 0.16 C 0.15 R 0.13 L 0.01 C Shift Assignments>> CA :: 57.27062639 CB :: 29.26375953 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.888552847 HA :: 4.855081486 HB2 :: 2.566986508 HB3 :: 3.210677485 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 :: 129.8091355 Ave N Shift Values>> N :: 120.17(4.64) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> CA :: 63.12294227 CB :: 31.09022455 CG :: 26.54902945 CD :: 49.80363247 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 :: 4.421418187 HB2 :: 1.937404069 HB3 :: 2.246919554 HG2 :: 1.862612956 HD2 :: 3.524431601 HD3 :: 3.697968701 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.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 K 0.31 Q 0.25 R 0.08 E 0.01 C Shift Assignments>> CA :: 58.17826317 CB :: 28.9529829 CG :: 32.9199498 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.140046308 HA :: 3.729069112 HB2 :: 2.000776995 HB3 :: 2.123823452 HG2 :: 2.367134379 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 :: 116.6502624 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 C 0.04 L 0.02 G 0.01 C Shift Assignments>> CA :: 49.48127851 CB :: 20.97377393 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.660401513 HA :: 4.724953901 HB1 :: 1.103989239 HB2 :: 1.103989239 HB3 :: 1.103989239 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.5860803 Ave N Shift Values>> N :: 123.23(3.54) 1.F10 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.3 D 0.19 R 0.17 K 0.13 F 0.06 C 0.04 Y 0.04 N 0.02 G 0.01 C Shift Assignments>> CA :: 54.63042181 CB :: 42.57404519 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 :: 8.501439539 HA :: 4.772033641 HB2 :: 2.684504659 HB3 :: 3.417264692 HD1 :: 6.829930728 HD2 :: 5.869533977(S) HE1 :: 6.052648661(S) HE2 :: 6.174424806 HZ :: 6.997258763 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 :: 124.1282989 Ave N Shift Values>> N :: 120.45(4.18) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 C Shift Assignments>> CA :: 45.36761409 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.214661541 HA2 :: 3.941822196 HA3 :: 4.217840976 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.4849373 Ave N Shift Values>> N :: 109.67(3.87) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.29 R 0.12 G 0.06 K 0.06 N 0.06 C 0.05 F 0.03 Y 0.01 C Shift Assignments>> CA :: 51.81708317 CB :: 42.66311652 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 :: 7.473970745 HA :: 4.507683108 HB2 :: 3.200243233 HB3 :: 2.779639659 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 :: 114.9631891 Ave N Shift Values>> N :: 120.65(3.86) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 E 0.22 Q 0.12 K 0.1 R 0.03 C Shift Assignments>> CA :: 58.81742979 CB :: 27.43766438 CG :: 35.49127002 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 :: 8.377403728 HA :: 4.390728626 HB2 :: 1.878154016 HB3 :: 1.953320133 HG2 :: 1.992412603 HG3 :: 2.238817835 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 :: 120.6060516 Ave N Shift Values>> N :: 120.67(3.48) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.57 K 0.32 P 0.07 L 0.03 C Shift Assignments>> CB :: 29.29470839 CG :: 26.48895959 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>> H :: 7.849379639 HA :: 4.622996603 HB2 :: 1.834575938 HG2 :: 1.60786225 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) N Shift Assignments>> N :: 120.1412772 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E15 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.2 H 0.18 C 0.18 E 0.17 K 0.12 Q 0.12 C Shift Assignments>> CA :: 56.98259901 CB :: 31.00478132 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 :: 9.518599445 HA :: 4.623152909 HB2 :: 2.39924582 HB3 :: 3.044895515(S) HG2 :: 2.925475202 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 :: 125.9505467 Ave N Shift Values>> N :: 120.67(3.48) 1.L16 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.65 A 0.33 C Shift Assignments>> CA :: 56.32060519 CB :: 41.44505655 CG :: 23.94490715 CD1 :: 17.04775086(S) CD2 :: 21.06951792 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 :: 11.07099507(S) HA :: 2.929970943 HB2 :: 1.364552699 HB3 :: 1.665674633 HG :: 1.394387476 HD11 :: 0.6264254542 HD12 :: 0.6264254542 HD13 :: 0.6264254542 HD21 :: 0.9275330008 HD22 :: 0.9275330008 HD23 :: 0.9275330008 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.Q17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 E 0.34 K 0.09 Q 0.05 C Shift Assignments>> CA :: 59.69883196 CB :: 28.35015218 CG :: 36.09717914 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.217071331 HA :: 4.40359762 HB2 :: 1.898515807 HB3 :: 1.981219315 HG2 :: 2.183250564 HG3 :: 2.393239649 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 :: 127.3051775 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.4 K 0.14 L 0.01 C Shift Assignments>> CA :: 57.35718328 CB :: 29.55072198 CG :: 26.93699675 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>> H :: 8.950595065 HA :: 4.076173433 HB2 :: 1.679896954 HB3 :: 1.934396247 HG2 :: 2.087207445 HG3 :: 2.129065864 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) N Shift Assignments>> N :: 118.7307364 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.H19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.19 K 0.19 H 0.16 E 0.14 C 0.14 R 0.12 L 0.03 C Shift Assignments>> CA :: 56.31522671 CB :: 28.84977484 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 :: 8.627891275 HA :: 4.846704671 HB2 :: 2.704276399 HB3 :: 3.443147579 HD2 :: 7.17 HE1 :: 8.08 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 :: 121.2850444 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.3 A 0.04 G 0.02 C Shift Assignments>> CA :: 55.65417192 CB :: 42.46187823 CG :: 25.95922984 CD1 :: 22.78467213 CD2 :: 23.4901294 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 :: 7.328068393 HA :: 4.038703243 HB2 :: 1.660688597 HB3 :: 1.202860943 HG :: 1.33321321 HD11 :: 0.7737141348 HD12 :: 0.7737141348 HD13 :: 0.7737141348 HD21 :: 0.8140517515 HD22 :: 0.8140517515 HD23 :: 0.8140517515 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 :: 119.6610793 Ave N Shift Values>> N :: 121.86(3.9) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.16 L 0.14 H 0.09 Q 0.09 R 0.08 N 0.07 K 0.07 A 0.06 C 0.06 E 0.05 F 0.04 Y 0.04 C Shift Assignments>> CA :: 55.05640007 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 :: 7.875245721 HA :: 4.342216198 HB2 :: 2.715194232 HB3 :: 2.566120434 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 :: 119.7754915 Ave N Shift Values>> N :: 120.65(3.86) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 L 0.35 A 0.06 C Shift Assignments>> CA :: 56.91555639 CB :: 39.9740205 CG :: 26.01983485 CD1 :: 22.68830941 CD2 :: 21.71469532 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 :: 6.93658775 HA :: 3.23025677 HB2 :: 1.227375097 HB3 :: 1.881887674 HG :: 1.44818311 HD11 :: 0.9801098747 HD12 :: 0.9801098747 HD13 :: 0.9801098747 HD21 :: 0.9104580477 HD22 :: 0.9104580477 HD23 :: 0.9104580477 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 :: 116.7269279 Ave N Shift Values>> N :: 121.86(3.9) 1.F23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.31 F 0.28 C 0.18 D 0.08 N 0.05 L 0.05 E 0.02 HN Overlap>> 1.H26 1.H26 C Shift Assignments>> CA :: 57.12700833 CB :: 38.89063708 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 :: 8.524859634 HA :: 4.52804879 HB2 :: 2.925530635 HB3 :: 2.727169619 HD1 :: 7.08 HD2 :: 7.33 HE1 :: 6.59 HE2 :: 7.70 HZ :: 6.83 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 :: 120.6087437 Ave N Shift Values>> N :: 120.45(4.18) 1.Q24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 K 0.29 Q 0.22 R 0.09 E 0.01 C Shift Assignments>> CA :: 59.01811725 CB :: 28.69773561 CG :: 33.05495068 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.203225909 HA :: 4.317783913 HB2 :: 1.582133519 HB3 :: 1.782976804 HG2 :: 2.178222057 HG3 :: 2.334388166 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 :: 122.1710621 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 L 0.2 R 0.08 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.66182839 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.089830742 HA2 :: 3.90020146 HA3 :: 3.931728752 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.8306211 Ave N Shift Values>> N :: 109.67(3.87) 1.H26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 H 0.17 K 0.16 E 0.16 R 0.14 C 0.14 HN Overlap>> 1.F23 1.F23 C Shift Assignments>> CA :: 56.50850325 CB :: 29.44410478 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 :: 8.540829381 HA :: 4.28748759 HB2 :: 3.605202288 HB3 :: 3.234755202 HD2 :: 6.88 HE1 :: 8.20 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 :: 120.6441505 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.9 K 0.05 R 0.04 C Shift Assignments>> CA :: 58.11675902 CB :: 32.32523912 CG :: 28.0803104 CD :: 28.87367363 CE :: 40.66462987 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 :: 8.338727843 HA :: 4.001221724 HB2 :: 1.731706132 HB3 :: 1.830234313 HG2 :: 1.616623475 HG3 :: 1.661931682 HD2 :: 1.43972824 HD3 :: 1.896074484 HE2 :: 2.683695607 HE3 :: 2.728062589 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 :: 118.6026459 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 24 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 26 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 27 #Suspicious: 0 C Shift Results: #Consistent: 73 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 169 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 25 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F10 HD2 = 5.869533977(S), Expected = 7.06, Std = 0.3100, ChiSquare = 1.2293e-04 1.F10 HE1 = 6.052648661(S), Expected = 7.08, Std = 0.3100, ChiSquare = 9.1959e-04 1.E15 HB3 = 3.044895515(S), Expected = 1.99, Std = 0.2300, ChiSquare = 4.5073e-06 1.L16 Typing: Mistyped 1.L16 CD1 = 17.04775086(S), Expected = 24.72, Std = 1.5900, ChiSquare = 1.3978e-06 1.L16 H = 11.07099507(S), Expected = 8.23, Std = 0.6500, ChiSquare = 1.2381e-05