Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.E1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.32 C 0.3 M 0.24 Q 0.09 K 0.02 C Shift Assignments>> CA :: 55.7232781 CB :: 31.15354405 CG :: 35.69787331 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>> HA :: 3.863450688 HB2 :: 1.975998777 HB3 :: 1.975998777 HG2 :: 2.218713498 HG3 :: 2.218713498 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) 1.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.48 C 0.4 R 0.09 C Shift Assignments>> CA :: 56.35624442 CB :: 33.06742544 CG :: 24.58675983 CD :: 29.2411108 CE :: 42.09874312 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>> HA :: 4.328586868 HB2 :: 1.765466477 HB3 :: 1.765466477 HG2 :: 1.390974866 HG3 :: 1.390974866 HD2 :: 1.643670633 HD3 :: 1.643670633 HE2 :: 2.95005251 HE3 :: 2.95005251 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) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.95 G 0.04 C Shift Assignments>> CB :: 42.45366036 CG :: 26.99532487 CD1 :: 23.573152 CD2 :: 26.32170736 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 :: 8.533269792 HA :: 4.564605014 HB2 :: 1.354856152 HB3 :: 1.751783539 HG :: 1.75389028 HD11 :: 0.7247008435 HD12 :: 0.7247008435 HD13 :: 0.7247008435 HD21 :: 0.9933839437 HD22 :: 0.9933839437 HD23 :: 0.9933839437 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 :: 125.8377374 Ave N Shift Values>> N :: 121.86(3.9) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.11 R 0.1 C Shift Assignments>> CB :: 29.76836964 CG :: 27.58094215 CD :: 50.43129753 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 :: 4.130219675 HB2 :: 2.53405461 HB3 :: 1.930479587 HG2 :: 1.580861519 HG3 :: 1.734461937 HD2 :: 2.947635844 HD3 :: 3.620645342 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.P5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> CA :: 64.26325967 CB :: 31.96470928 CG :: 27.78178311 CD :: 50.46253776 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 :: 4.298212113 HB2 :: 1.814142888 HB3 :: 2.291110416 HG3 :: 2.099605479 HD2 :: 3.574739345 HD3 :: 3.847048482 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.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.13 C 0.03 R 0.03 F 0.01 C Shift Assignments>> CA :: 45.04426222 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.665999501 HA2 :: 3.256610587 HA3 :: 3.964476498 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.1497876 Ave N Shift Values>> N :: 109.67(3.87) 1.W7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.17 C 0.17 M 0.15 R 0.11 H 0.1 W 0.09 Q 0.07 E 0.07 V 0.03 C Shift Assignments>> CA :: 57.23317351 CB :: 32.35770355 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 :: 7.313588112 HA :: 5.218090445 HB2 :: 2.614070957 HB3 :: 3.168979332 HD1 :: 6.922389877 HE1 :: 10.46337986 HE3 :: 7.31822826 HZ2 :: 7.373006681 HZ3 :: 6.838132075 HH2 :: 6.921949391 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 :: 117.8562638 NE1 :: 130.1278798 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.57 M 0.37 Q 0.02 I 0.02 C Shift Assignments>> CB :: 31.97994232 CG :: 36.30184565 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 :: 9.755205684 HA :: 4.769916293 HB2 :: 2.143220765 HB3 :: 2.173703615 HG2 :: 2.230247467 HG3 :: 2.418704285 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 :: 121.4805776 Ave N Shift Values>> N :: 120.67(3.48) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 Q 0.08 R 0.04 P 0.03 V 0.03 I 0.02 C Shift Assignments>> CB :: 34.01944507 CG :: 25.1762008 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 :: 8.755722634 HA :: 4.430617008 HB2 :: 1.536827542 HB3 :: 1.633241459 HG2 :: 1.088970656 HG3 :: 1.088970656 HE2 :: 2.880961974 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 :: 125.3260994 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R10 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.49 K 0.37 G 0.13 C Shift Assignments>> CB :: 33.99578244 CG :: 27.60551476 CD :: 43.06687546 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 :: 8.633278213 HA :: 4.25029998 HB2 :: -0.02732153774(S) HB3 :: 1.08116748 HG2 :: 1.068901819 HG3 :: 1.198917067 HD2 :: 2.458358066 HD3 :: 2.549616996 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 :: 126.6953509 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.M11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.65 Q 0.24 E 0.08 K 0.01 C Shift Assignments>> CB :: 33.99937584 CG :: 31.84540393 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.057605786 HA :: 4.807418624 HB3 :: 1.750142982 HG2 :: 2.218754406 HG3 :: 2.370517634 HE1 :: 1.906515745 HE2 :: 1.906515745 HE3 :: 1.906515745 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.7434295 Ave N Shift Values>> N :: 120.09(3.57) 1.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.73937512 CB :: 62.04683164 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.0248569 HA :: 5.008541578 HB3 :: 4.300786641 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 :: 121.6637336 Ave N Shift Values>> N :: 116.28(3.52) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.45 C 0.44 G 0.05 K 0.04 C Shift Assignments>> CA :: 58.48837999 CB :: 30.38747119 CG :: 27.21509743 CD :: 43.30160522 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>> HA :: 4.051523357 HB2 :: 1.918722388 HB3 :: 1.918722388 HG2 :: 1.760062513 HG3 :: 1.760062513 HD2 :: 3.132768155 HD3 :: 3.132768155 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) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 60.34524757 CB :: 63.3784257 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.306631055 HB2 :: 3.849548969 HB3 :: 3.849548969 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) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.35 T 0.21 I 0.15 S 0.15 P 0.08 C 0.03 C Shift Assignments>> CB :: 66.5105216 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.677258682 HB2 :: 3.776550648 HB3 :: 3.887789025 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) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> CA :: 46.50828181 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.932037594 HA2 :: 4.046049564 HA3 :: 3.882317551 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.7472653 Ave N Shift Values>> N :: 109.67(3.87) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.41 G 0.08 K 0.07 C Shift Assignments>> CA :: 55.89620041 CB :: 33.02798137 CG :: 27.09886582 CD :: 43.45047349 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 :: 7.460038522 HA :: 4.437833897 HB2 :: 1.699302836 HB3 :: 1.912771834 HG2 :: 1.699099091 HG3 :: 1.577535658 HD2 :: 2.496323487 HD3 :: 2.746240612 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 :: 119.5272478 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.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.32 C Shift Assignments>> CA :: 62.32605823 CB :: 31.9164753 CG1 :: 21.75516767 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 :: 8.387602997 HA :: 4.630172463 HB :: 1.901357305 HG11 :: 0.7213573848 HG12 :: 0.7213573848 HG13 :: 0.7213573848 HG21 :: 0.939966534 HG22 :: 0.939966534 HG23 :: 0.939966534 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 :: 124.2191022 Ave N Shift Values>> N :: 121.14(4.54) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.25 I 0.17 N 0.15 C 0.06 L 0.05 C Shift Assignments>> CB :: 39.79510045 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 :: 8.617964549 HA :: 4.819572078 HB2 :: 2.371360164 HB3 :: 2.65309233 HD1 :: 6.7463474 HD2 :: 6.7463474 HE1 :: 6.358160743 HE2 :: 6.358160743 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 :: 121.5383445 Ave N Shift Values>> N :: 120.52(4.2) 1.Y20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.25 F 0.2 L 0.19 Y 0.16 C 0.08 R 0.04 I 0.02 N 0.01 C Shift Assignments>> CA :: 57.23317351 CB :: 41.52334543 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 :: 8.871114349 HA :: 5.20563922 HB2 :: 2.877156267 HB3 :: 2.607143662 HD1 :: 6.749315594 HD2 :: 6.749315594 HE1 :: 6.684762674 HE2 :: 6.684762674 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 :: 117.2389467 Ave N Shift Values>> N :: 120.52(4.2) 1.F21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 9.396918704 HA :: 5.500657713 HB2 :: 2.555764238 HB3 :: 2.849773208 HD1 :: 6.832998276 HD2 :: 6.832998276 HE1 :: 6.880441278 HE2 :: 6.880441278 HZ :: 7.132354933 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 :: 125.4769233 Ave N Shift Values>> N :: 120.45(4.18) 1.N22 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Indeterminable PRTL>> N 0.65 C 0.12 Y 0.07 F 0.06 L 0.02 E 0.01 M 0.01 C Shift Assignments>> CA :: 52.95287903 CB :: 38.13994621 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 :: 8.066892809 HA :: 4.317452403 HB2 :: 1.919354503 HB3 :: -0.7043832108(A) HD21 :: 4.130900276(S) HD22 :: 6.434898897 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) SRO Rule Breaks>> (HD21 > HA : 0.9966) 1.H23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.16 R 0.14 Q 0.14 W 0.12 C 0.11 E 0.11 K 0.08 M 0.07 C Shift Assignments>> CA :: 55.03662478 CB :: 30.00682669 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 :: 8.144627823 HA :: 4.024570682 HB2 :: 3.190747839 HB3 :: 2.995151971 HD2 :: 6.931526476 HE1 :: 7.795594814 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 :: 121.6787353 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.79 C 0.2 C Shift Assignments>> CA :: 63.42966987 CB :: 37.17081834 CG1 :: 27.98112371 CG2 :: 17.05197512 CD1 :: 12.12511326 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 :: 8.2152586 HA :: 3.774284218 HB :: 1.914506947 HG12 :: 1.23145098 HG13 :: 0.9251623616 HG21 :: 0.7072536743 HG22 :: 0.7072536743 HG23 :: 0.7072536743 HD11 :: 0.6589932831 HD12 :: 0.6589932831 HD13 :: 0.6589932831 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 :: 121.9346767 Ave N Shift Values>> N :: 121.46(4.28) 1.T25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> CA :: 61.26600657 CB :: 70.00866868 CG2 :: 21.22246377 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 :: 7.257528943 HA :: 4.013149554 HB :: 4.148883138 HG21 :: 0.8595082755 HG22 :: 0.8595082755 HG23 :: 0.8595082755 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 :: 108.2047339 Ave N Shift Values>> N :: 115.42(4.75) 1.N26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 Y 0.22 E 0.19 F 0.15 I 0.09 M 0.03 N 0.02 K 0.01 C Shift Assignments>> CA :: 57.72165929 CB :: 37.36767912 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 :: 7.934728902 HA :: 4.032806746 HB2 :: 2.830039544 HB3 :: 2.962043087 HD21 :: 6.649256813 HD22 :: 7.231374737 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 :: 118.4835337 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 L 0.06 C 0.04 M 0.01 C Shift Assignments>> CA :: 52.05742176 CB :: 20.83094737 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.008735417 HA :: 4.339403014 HB1 :: 1.146484003 HB2 :: 1.146484003 HB3 :: 1.146484003 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.8537509 Ave N Shift Values>> N :: 123.23(3.54) 1.S28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.8 T 0.19 C Shift Assignments>> CA :: 56.37426251 CB :: 66.81849098 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.123917933 HA :: 5.870673354(S) HB2 :: 3.743690821 HB3 :: 3.847280325 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 :: 112.6831791 Ave N Shift Values>> N :: 116.28(3.52) 1.Q29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 Q 0.19 E 0.19 K 0.01 C Shift Assignments>> CB :: 31.8716411 CG :: 34.609375 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 :: 9.342056868 HA :: 4.823450189 HB2 :: 2.445713789 HB3 :: 2.654950967 HG2 :: 2.175894173 HG3 :: 2.175894173 HE21 :: 6.596128831 HE22 :: 7.396457259 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 :: 117.120884 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.W30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 H 0.14 C 0.13 W 0.12 E 0.12 Q 0.07 P 0.06 M 0.05 V 0.04 K 0.04 I 0.01 C Shift Assignments>> CB :: 30.73645038 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 :: 8.72703508 HA :: 4.826211256 HB2 :: 3.091772467 HB3 :: 3.52345245 HD1 :: 7.395188876 HE1 :: 9.646226912 HE3 :: 8.142736737 HZ2 :: 7.271760579 HZ3 :: 6.886476972 HH2 :: 7.061377481 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 :: 121.8930037 NE1 :: 129.497583 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 C 0.35 M 0.07 K 0.06 Q 0.04 I 0.03 C Shift Assignments>> CA :: 56.37945937 CB :: 30.05019036 CG :: 36.52774811 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 :: 8.12433101 HA :: 4.287157867 HB2 :: 1.785145054 HB3 :: 1.85131555 HG2 :: 2.198405055 HG3 :: 2.296592615 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 :: 117.3874712 Ave N Shift Values>> N :: 120.67(3.48) 1.R32 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.54 C 0.29 G 0.11 K 0.03 L 0.01 C Shift Assignments>> CA :: 54.2018201 CB :: 29.97288314 CG :: 26.9665235 CD :: 43.51299148 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 :: 8.397130814 HA :: 2.662037757(S) HB2 :: 1.314721687 HG2 :: 0.8723005731 HG3 :: 1.145857137 HD2 :: 2.948313772 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 :: 125.6015172 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) SRO Rule Breaks>> (HA > HD2 : 0.9912) 1.P33 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.51 C 0.47 C Shift Assignments>> CA :: 62.00005054 CB :: 31.22173059 CG :: 25.72133437 CD :: 49.99499089 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 :: 3.795871378 HB2 :: 0.6070485699(S) HB3 :: 0.7576853436(S) HG2 :: -0.1741265102(S) HG3 :: 0.4606659838(S) HD2 :: 2.363930156(S) HD3 :: 2.188799167(S) 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.S34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.68420855 CB :: 64.59288213 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.036593258 HA :: 4.249946789 HB2 :: 3.638156828 HB3 :: 3.730426583 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 :: 115.796391 Ave N Shift Values>> N :: 116.28(3.52) 1.G35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> CA :: 45.34689421 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.401376594 HA2 :: 3.903879019 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.1170684 Ave N Shift Values>> N :: 109.67(3.87) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.27 F 0.21 I 0.2 N 0.19 C 0.07 L 0.03 C Shift Assignments>> CB :: 39.35641294 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>> HA :: 4.739011184 HB2 :: 2.646722181 HB3 :: 2.792251583 HD21 :: 6.838486109 HD22 :: 7.537748087 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) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> CA :: 60.19212873 CB :: 64.87519567 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.867435595 HA :: 4.199145736 HB3 :: 3.786774078 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 :: 121.7818723 Ave N Shift Values>> N :: 116.28(3.52) 2.ACE1 Overall Status: Residue type ACE not supported. 2.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> CA :: 45.33062734 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.208144654 HA2 :: 3.793369323 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 2.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.74 C 0.2 G 0.02 A 0.02 C Shift Assignments>> CA :: 55.20433921 CB :: 42.49558746 CD1 :: 24.72188759 CD2 :: 23.45584106 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 :: 8.03111012 HA :: 4.166825746 HB2 :: 1.295658474 HB3 :: 1.374853322 HD11 :: 0.7223383453 HD12 :: 0.7223383453 HD13 :: 0.7223383453 HD21 :: 0.7928881823 HD22 :: 0.7928881823 HD23 :: 0.7928881823 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) 2.Y4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.31 F 0.26 C 0.19 I 0.12 E 0.03 L 0.02 N 0.02 M 0.01 C Shift Assignments>> CA :: 57.779251 CB :: 38.62945679 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 :: 8.014419923 HA :: 4.310350646 HB2 :: 2.830305008 HB3 :: 2.830305008 HD1 :: 6.945276016 HD2 :: 6.945276016 HE1 :: 6.739941174 HE2 :: 6.761876893 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) 2.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.44 R 0.38 K 0.12 Q 0.03 C Shift Assignments>> CB :: 31.73610371 CG :: 26.63070754 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 :: 7.713226519 HA :: 4.252278248 HB2 :: 1.471945687 HB3 :: 1.471945687 HG2 :: 1.472914414 HG3 :: 1.472914414 HD2 :: 3.08720749 HD3 :: 3.08720749 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) 2.SEP6 Overall Status: Residue type SEP not supported. 2.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.24 T 0.19 V 0.18 C 0.08 P 0.05 F 0.04 S 0.04 Y 0.04 W 0.03 E 0.01 R 0.01 K 0.01 C Shift Assignments>> CA :: 61.47234891 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 :: 4.48722314 HB2 :: 2.862493019 HB3 :: 2.160851691 HG3 :: 1.696832462 HD3 :: 3.455379208 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) 2.P8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> CA :: 62.67079143 CB :: 31.95712408 CG :: 27.37545541 CD :: 50.39130367 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 :: 4.354526785 HB2 :: 1.806908392 HB3 :: 2.181809934 HG2 :: 1.924702723 HD2 :: 3.670335914 HD3 :: 3.526730715 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) 2.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.73 C 0.18 A 0.04 R 0.01 C Shift Assignments>> CA :: 53.09942831 CB :: 41.73286655 CG :: 27.04352673 CD1 :: 23.47937274 CD2 :: 25.16099862 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 :: 8.33334496 HA :: 4.530117412 HB2 :: 1.48167289 HB3 :: 1.526817979 HG :: 1.641309853 HD11 :: 0.8048014341 HD12 :: 0.8048014341 HD13 :: 0.8048014341 HD21 :: 0.8485733537 HD22 :: 0.8485733537 HD23 :: 0.8485733537 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 :: 124.3888527 Ave N Shift Values>> N :: 121.86(3.9) 2.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> CA :: 63.5517894 CB :: 31.88893751 CG :: 27.46860504 CD :: 50.55463788 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 :: 4.338443016 HB2 :: 1.857575539 HB3 :: 2.225398952 HG3 :: 1.967594424 HD2 :: 3.747384039 HD3 :: 3.549064296 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) 2.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.75 L 0.14 R 0.03 C 0.03 F 0.01 C Shift Assignments>> CA :: 44.98944473 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.418690804 HA2 :: 3.823898398 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 2.NH212 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 41 #Clerical: 0 #Suspicious: 4 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 45 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 44 #Suspicious: 2 C Shift Results: #Consistent: 113 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 283 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 1 N Shift Results: #Consistent: 30 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R10 HB2 = -0.02732153774(S), Expected = 1.79, Std = 0.2700, ChiSquare = 1.6871e-11 1.N22 HB3 = -0.7043832108(A), Expected = 2.75, Std = 0.3300, ChiSquare = 1.2140e-25 1.N22 HD21 = 4.130900276(S), Expected = 7.35, Std = 0.4800, ChiSquare = 1.9941e-11 1.N22 SRO Rule Break>> HD21 > HA : 0.996566944580677 1.S28 HA = 5.870673354(S), Expected = 4.48, Std = 0.4000, ChiSquare = 5.0766e-04 1.R32 HA = 2.662037757(S), Expected = 4.30, Std = 0.4600, ChiSquare = 3.6974e-04 1.R32 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.P33 HB2 = 0.6070485699(S), Expected = 2.08, Std = 0.3500, ChiSquare = 2.5715e-05 1.P33 HB3 = 0.7576853436(S), Expected = 2.00, Std = 0.3600, ChiSquare = 5.5877e-04 1.P33 HG2 = -0.1741265102(S), Expected = 1.93, Std = 0.3100, ChiSquare = 1.1409e-11 1.P33 HG3 = 0.4606659838(S), Expected = 1.90, Std = 0.3300, ChiSquare = 1.2910e-05 1.P33 HD2 = 2.363930156(S), Expected = 3.65, Std = 0.3500, ChiSquare = 2.3833e-04 1.P33 HD3 = 2.188799167(S), Expected = 3.61, Std = 0.3900, ChiSquare = 2.6832e-04