Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.MYR1 Overall Status: Residue type MYR not supported. 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 167.8243 CA :: 45.7657 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.0901 HA2 :: 3.9236 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.7472 Ave N Shift Values>> N :: 109.67(3.87) 1.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 D 0.22 K 0.19 F 0.1 Y 0.08 C 0.05 R 0.05 N 0.03 C Shift Assignments>> C :: 179.0533 CA :: 55.3636 CB :: 41.6497 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 :: 8.0693 HA :: 4.6230 HB2 :: 2.7935 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 :: 123.6238 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 174.4905 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 M 0.12 E 0.06 Q 0.04 HN Overlap>> 1.I64 1.I64 C Shift Assignments>> C :: 177.1547 CA :: 61.3074 CB :: 32.4673 CG :: 34.4413 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 :: 8.2857 HA :: 3.9728 HB2 :: 2.2426 HG2 :: 2.0046 HE21 :: 7.5488 HE22 :: 6.8904 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 :: 119.4843 NE2 :: 112.3735 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.8930 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 W 0.17 I 0.13 E 0.1 K 0.08 R 0.07 H 0.07 Q 0.06 V 0.04 M 0.01 C Shift Assignments>> C :: 176.6866 CA :: 60.2217 CB :: 29.5973 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 :: 8.4645 HA :: 4.1222 HB2 :: 2.2090 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 :: 120.7485 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.D8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.25 F 0.19 Y 0.14 L 0.13 R 0.1 C 0.08 D 0.05 I 0.03 C Shift Assignments>> C :: 175.1642 CA :: 58.2522 CB :: 41.9870 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 :: 8.2115 HA :: 4.1075 HB2 :: 2.2600 HB3 :: 1.4806(S) 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 :: 121.0404 Ave N Shift Values>> N :: 120.65(3.86) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 W 0.48 C Shift Assignments>> C :: 175.7207 CA :: 61.5371 CB :: 29.9681 CD1 :: 127.6089 CE3 :: 121.1533 CZ2 :: 115.4463 CZ3 :: 122.3977 CH2 :: 125.1761 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 :: 8.1982 HA :: 4.0625 HB2 :: 3.5700 HD1 :: 7.2503 HE1 :: 10.3010 HE3 :: 7.5717 HZ2 :: 7.4330 HZ3 :: 6.7149 HH2 :: 7.1687 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 :: 119.8248 NE1 :: 128.9714 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 R 0.2 P 0.13 K 0.07 C Shift Assignments>> C :: 174.8613 CA :: 61.0086 CB :: 30.1847 CG :: 26.0958 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 :: 7.3490 HA :: 4.0776 HB2 :: 1.9412 HG2 :: 1.5417 HG3 :: 0.8754 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 :: 120.2468 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 M 0.19 V 0.15 I 0.04 HN Overlap>> 1.Q59 1.Q59 C Shift Assignments>> C :: 175.5634 CA :: 59.8934 CB :: 31.9697 CE :: 18.4386 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 :: 7.8548 HA :: 4.0999 HB2 :: 2.2570 HE1 :: 2.0831 HE2 :: 2.0831 HE3 :: 2.0831 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 :: 117.4561 Ave N Shift Values>> N :: 120.09(3.57) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.42 A 0.37 C 0.07 I 0.05 V 0.04 L 0.02 C Shift Assignments>> C :: 182.6868 CA :: 56.0635 CB :: 19.2831 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.9803 HA :: 3.9771 HB1 :: 1.1600 HB2 :: 1.1600 HB3 :: 1.1600 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.6730 Ave N Shift Values>> N :: 123.23(3.54) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 176.8478 CA :: 65.2382 CB :: 37.7414 CG1 :: 29.8355 CG2 :: 18.4184 CD1 :: 13.4856 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 :: 8.4021 HA :: 3.5141 HB :: 2.1817 HG12 :: 1.3476 HG21 :: 1.1659 HG22 :: 1.1659 HG23 :: 1.1659 HD11 :: 0.9349 HD12 :: 0.9349 HD13 :: 0.9349 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 :: 117.6210 Ave N Shift Values>> N :: 121.46(4.28) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.35 R 0.12 G 0.01 C Shift Assignments>> C :: 176.3535 CA :: 60.7661 CB :: 32.2776 CG :: 25.4911 CD :: 29.5841 CE :: 42.3908 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 :: 8.1350 HA :: 4.1780 HB2 :: 2.1181 HG2 :: 1.6233 HD2 :: 1.8072 HE2 :: 3.0462 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 :: 122.1049 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 G 0.33 R 0.11 HN Overlap>> 1.I64 1.I64 C Shift Assignments>> C :: 176.8596 CA :: 60.5562 CB :: 31.7687 CG :: 25.7673 CD :: 44.4030 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 :: 8.1558 HA :: 4.1400 HB2 :: 1.9675 HG2 :: 1.6164 HD2 :: 3.2579 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 :: 119.4334 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.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.39 C 0.23 V 0.1 P 0.09 W 0.08 E 0.02 K 0.01 R 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 172.8207 CA :: 62.7722 CB :: 29.2945 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.7724 HA :: 4.0906 HB2 :: 3.1045 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 :: 115.9306 Ave N Shift Values>> N :: 120.17(4.64) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 170.8565 CA :: 61.1452 CB :: 63.6250 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.8990 HA :: 4.9493 HB2 :: 4.2470 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 :: 114.1757 Ave N Shift Values>> N :: 116.28(3.52) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.27 L 0.14 F 0.08 Y 0.07 C 0.06 K 0.01 C Shift Assignments>> C :: 172.0811 CA :: 53.5306 CB :: 40.2364 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 :: 7.5972 HA :: 5.0250 HB2 :: 2.9405 HB3 :: 2.7656 HD21 :: 7.6300 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 :: 116.2742 ND2 :: 113.8816 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 171.6916 CA :: 63.6639 CB :: 32.4537 CG1 :: 21.8964 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 :: 7.9310 HA :: 3.8534 HB :: 2.4597 HG11 :: 0.9791 HG12 :: 0.9791 HG13 :: 0.9791 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 :: 122.2313 Ave N Shift Values>> N :: 121.14(4.54) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 L 0.05 C 0.04 M 0.02 C Shift Assignments>> C :: 174.6935 CA :: 52.5129 CB :: 20.5980 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.1987 HA :: 4.8228 HB1 :: 1.5961 HB2 :: 1.5961 HB3 :: 1.5961 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.1559 Ave N Shift Values>> N :: 123.23(3.54) 1.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.8 C 0.18 C Shift Assignments>> C :: 173.5967 CA :: 64.2547 CB :: 32.3298 CG1 :: 20.7685 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 :: 8.3681 HA :: 3.7670 HB :: 1.6413 HG11 :: 0.2255 HG12 :: 0.2255 HG13 :: 0.2255 HG21 :: 0.2680 HG22 :: 0.2680 HG23 :: 0.2680 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 :: 119.8919 Ave N Shift Values>> N :: 121.14(4.54) 1.G22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 170.6354 CA :: 45.2316 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.2348 HA2 :: 4.2320 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.3831 Ave N Shift Values>> N :: 109.67(3.87) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.67 C 0.32 C Shift Assignments>> C :: 177.0435 CA :: 62.6215 CB :: 34.2841 CG1 :: 21.8147 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>> HA :: 4.2755 HB :: 2.1159 HG11 :: 0.9623 HG12 :: 0.9623 HG13 :: 0.9623 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) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 171.6899 CA :: 45.8123 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.2509 HA2 :: 4.0051 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.1729 Ave N Shift Values>> N :: 109.67(3.87) 1.G25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.21 C 0.2 M 0.19 K 0.17 E 0.04 R 0.04 H 0.04 W 0.02 V 0.02 Y 0.01 C Shift Assignments>> C :: 172.9658 CA :: 56.9379 CB :: 34.0369 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 :: 4.6292 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.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 K 0.46 C Shift Assignments>> C :: 174.7849 CA :: 55.0301 CB :: 35.1074 CG :: 25.8384 CD :: 29.4531 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 :: 8.4604 HA :: 4.9679 HB2 :: 2.3247 HB3 :: 2.1929 HG2 :: 1.4756 HD2 :: 1.6812 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 :: 121.1803 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.48 F 0.28 C 0.18 G 0.04 C Shift Assignments>> C :: 172.9645 CA :: 61.0326 CB :: 42.5831 CD1 :: 133.0021 CE1 :: 129.4726 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 :: 8.0612 HA :: 3.9426 HB2 :: 3.2340 HB3 :: 3.2226 HD1 :: 7.1086 HE1 :: 7.1548 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 :: 119.1022 Ave N Shift Values>> N :: 120.45(4.18) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 171.2130 CA :: 45.2215 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4099 HA2 :: 3.9535 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.0400 Ave N Shift Values>> N :: 109.67(3.87) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.49 E 0.25 I 0.2 M 0.02 K 0.01 C Shift Assignments>> CA :: 59.7215 CB :: 30.3076 CG :: 37.4753 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 :: 4.1550 HB2 :: 2.1029 HG2 :: 2.4067 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.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.64 P 0.1 C 0.1 A 0.06 L 0.03 N 0.02 C Shift Assignments>> C :: 174.3973 CA :: 47.8067 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 6.9173 HA2 :: 3.9804 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.5039 Ave N Shift Values>> N :: 109.67(3.87) 1.N34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> C :: 174.3852 CA :: 57.9808 CB :: 39.6246 CG :: 172.8467 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 :: 7.9395 HA :: 4.7061 HB2 :: 2.9845 HB3 :: 2.5423 HD22 :: 6.9851 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 :: 118.1171 ND2 :: 112.0366 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.53 F 0.23 C 0.23 C Shift Assignments>> C :: 174.0050 CA :: 62.6494 CB :: 39.9075 CD1 :: 133.2012 CE1 :: 131.9646 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 :: 7.2287 HA :: 4.1473 HB2 :: 3.0029 HD1 :: 7.1008 HE1 :: 7.4363 HZ :: 8.0457 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 :: 117.4528 Ave N Shift Values>> N :: 120.45(4.18) 1.R36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 G 0.15 R 0.11 K 0.05 C Shift Assignments>> C :: 175.8780 CA :: 60.0845 CB :: 30.3116 CG :: 29.7741 CD :: 43.5978 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 :: 8.2571 HA :: 3.9840 HB2 :: 1.9170 HG2 :: 1.8003 HD2 :: 3.2520 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 :: 117.9703 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.W37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 W 0.42 C Shift Assignments>> C :: 174.7445 CA :: 62.1675 CB :: 29.0821 CD1 :: 128.6001 CE3 :: 121.7440 CZ3 :: 120.3359 CH2 :: 125.1632 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 :: 8.1404 HA :: 4.1566 HB2 :: 3.5086 HD1 :: 7.3616 HE1 :: 10.3936 HE3 :: 7.8423 HZ2 :: 7.4544 HZ3 :: 6.7384 HH2 :: 7.6627 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 :: 118.9876 NE1 :: 130.7688 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.42 M 0.22 C 0.12 L 0.08 V 0.07 T 0.03 I 0.02 C Shift Assignments>> C :: 176.4812 CA :: 55.9761 CB :: 20.0650 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.3506 HA :: 3.1327 HB1 :: 1.6713 HB2 :: 1.6713 HB3 :: 1.6713 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.0195 Ave N Shift Values>> N :: 123.23(3.54) 1.I39 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> C :: 172.5328 CA :: 60.9832 CB :: 38.4140 CG2 :: 11.0706(S) CD1 :: 14.4827 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 :: 8.1739 HA :: 4.2920 HB :: 1.6756 HG21 :: 0.6583 HG22 :: 0.6583 HG23 :: 0.6583 HD11 :: 0.9192 HD12 :: 0.9192 HD13 :: 0.9192 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 :: 115.4117 Ave N Shift Values>> N :: 121.46(4.28) 1.R40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 R 0.21 K 0.19 G 0.03 C Shift Assignments>> C :: 175.4902 CA :: 61.0303 CB :: 29.8157 CG :: 25.8256 CD :: 42.6199 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 :: 7.0466 HA :: 4.1591 HB2 :: 1.7680 HG2 :: 1.5572 HD2 :: 3.0039 HD3 :: 3.1795 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 :: 124.0331 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.M41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 M 0.15 HN Overlap>> 1.V85 1.V85 C Shift Assignments>> C :: 176.6342 CA :: 57.6038 CB :: 31.5002 CG :: 32.5118 CE :: 13.4844 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 :: 7.8928 HA :: 4.0319 HB2 :: 1.1915 HG2 :: 2.1037 HE1 :: 1.7430 HE2 :: 1.7430 HE3 :: 1.7430 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 :: 117.6419 Ave N Shift Values>> N :: 120.09(3.57) 1.A42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.48 L 0.15 C 0.13 M 0.12 V 0.06 T 0.02 C Shift Assignments>> C :: 176.7238 CA :: 55.4940 CB :: 20.4819 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.6036 HA :: 3.8109 HB1 :: 1.3102 HB2 :: 1.3102 HB3 :: 1.3102 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.3472 Ave N Shift Values>> N :: 123.23(3.54) 1.N43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.23 F 0.22 C 0.15 N 0.12 D 0.12 L 0.06 I 0.04 E 0.01 C Shift Assignments>> C :: 175.1786 CA :: 56.1182 CB :: 38.9349 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 :: 8.5990 HA :: 4.3149 HB2 :: 2.9634 HB3 :: 2.8776 HD21 :: 7.1557 HD22 :: 6.2868 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 :: 119.4313 ND2 :: 108.5943 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 177.1582 CA :: 66.5916 CB :: 32.1900 CG1 :: 22.1954 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 :: 8.4627 HA :: 3.9489 HB :: 2.1890 HG11 :: 1.0871 HG12 :: 1.0871 HG13 :: 1.0871 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 :: 118.3850 Ave N Shift Values>> N :: 121.14(4.54) 1.S45 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>> C :: 171.3080 CA :: 61.7972 CB :: 64.2457 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.9932 HA :: 4.3706 HB2 :: 3.8676 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 :: 113.6901 Ave N Shift Values>> N :: 116.28(3.52) 1.T46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 171.7893 CA :: 61.2088 CB :: 70.3005 CG2 :: 22.3895 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 :: 7.5929 HA :: 4.6330 HB :: 4.5231 HG21 :: 1.1795 HG22 :: 1.1795 HG23 :: 1.1795 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 :: 106.5126 Ave N Shift Values>> N :: 115.42(4.75) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 171.7508 CA :: 46.9143 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.5754 HA2 :: 4.0914 HA3 :: 3.8702 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.2609 Ave N Shift Values>> N :: 109.67(3.87) 1.R48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 G 0.33 R 0.23 C Shift Assignments>> C :: 173.1959 CA :: 55.4683 CB :: 32.7179 CG :: 26.9811 CD :: 44.5616 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 :: 8.2613 HA :: 4.3223 HB2 :: 1.7480 HB3 :: 1.2896 HG2 :: 1.7119 HD2 :: 3.2083 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 :: 120.6419 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.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 E 0.27 I 0.06 M 0.04 K 0.01 C Shift Assignments>> C :: 173.9894 CA :: 55.5194 CB :: 30.0935 CG :: 38.1705 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 :: 8.7164 HA :: 4.3835 HB2 :: 1.8906 HG2 :: 2.3505 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 :: 122.5299 Ave N Shift Values>> N :: 120.67(3.48) 1.P50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.58 C 0.41 C Shift Assignments>> C :: 175.3821 CA :: 66.4275 CB :: 32.7665 CG :: 28.5987 CD :: 51.0829 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 :: 4.0079 HB2 :: 1.9527 HG2 :: 2.0554 HD2 :: 3.8116 HD3 :: 3.5811 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.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 171.1129 CA :: 45.5733 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3743 HA2 :: 4.0609 HA3 :: 3.5341 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.4026 Ave N Shift Values>> N :: 109.67(3.87) 1.D52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 D 0.23 K 0.18 F 0.1 Y 0.07 C 0.05 R 0.04 N 0.03 C Shift Assignments>> C :: 173.0358 CA :: 55.2461 CB :: 41.6396 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 :: 7.2584 HA :: 4.4233 HB2 :: 2.6455 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 :: 120.8961 Ave N Shift Values>> N :: 120.65(3.86) 1.I53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 I 0.44 A 0.06 C Shift Assignments>> C :: 171.7300 CA :: 57.4486 CB :: 39.3327 CG1 :: 27.3729 CG2 :: 18.0507 CD1 :: 11.7807 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 :: 8.2935 HA :: 4.6110 HB :: 1.9730 HG12 :: 1.4070 HG21 :: 0.9477 HG22 :: 0.9477 HG23 :: 0.9477 HD11 :: 0.6910 HD12 :: 0.6910 HD13 :: 0.6910 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 :: 127.7069 Ave N Shift Values>> N :: 121.46(4.28) 1.P54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.28 C Shift Assignments>> C :: 172.3932 CA :: 63.6119 CB :: 32.3039 CG :: 28.4865 CD :: 51.0998 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 :: 4.2827 HB2 :: 2.0996 HG2 :: 2.0402 HD2 :: 3.7975 HD3 :: 3.6604 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.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 E 0.13 M 0.09 C Shift Assignments>> C :: 173.9239 CA :: 57.6931 CB :: 32.9763 CG :: 37.7881 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 :: 8.6392 HA :: 4.5274 HB2 :: 2.1650 HG2 :: 2.4449 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 :: 117.2341 Ave N Shift Values>> N :: 120.67(3.48) 1.T56 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.87 A 0.07 T 0.04 C Shift Assignments>> C :: 171.8773 CA :: 57.1802 CB :: 73.9018 CG2 :: 22.4781 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 :: 7.3829 HA :: 4.5240 HB :: 2.5748(S) HG21 :: 1.2681 HG22 :: 1.2681 HG23 :: 1.2681 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 :: 104.7669 Ave N Shift Values>> N :: 115.42(4.75) 1.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.5 K 0.38 R 0.06 L 0.03 C Shift Assignments>> C :: 175.4460 CA :: 59.4071 CB :: 41.3109 CG :: 29.2599 CD1 :: 25.8864 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>> HA :: 4.2796 HB2 :: 2.6156 HG :: 1.9655 HD11 :: 0.9702 HD12 :: 0.9702 HD13 :: 0.9702 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.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.22 K 0.15 C 0.11 I 0.09 L 0.07 D 0.03 R 0.01 HN Overlap>> 1.A93 1.A93 C Shift Assignments>> C :: 175.6372 CA :: 59.0527 CB :: 41.2068 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 :: 8.6092 HA :: 4.3478 HB2 :: 2.7048 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 :: 118.7658 Ave N Shift Values>> N :: 120.65(3.86) 1.Q59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.21 Q 0.17 K 0.13 M 0.05 I 0.04 HN Overlap>> 1.M11 1.M11 C Shift Assignments>> C :: 176.6331 CA :: 59.5674 CB :: 30.0396 CG :: 34.7652 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 :: 7.8453 HA :: 4.0712 HB2 :: 2.2454 HG2 :: 2.4505 HE21 :: 7.2317 HE22 :: 7.4905 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 :: 117.5157 NE2 :: 111.6403 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.38 C Shift Assignments>> C :: 175.1337 CA :: 57.6164 CB :: 42.0887 CG :: 26.4418 CD1 :: 24.3266 CD2 :: 22.8536 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 :: 8.2097 HA :: 4.1076 HB2 :: 2.0091 HB3 :: 1.5267 HG :: 0.7878 HD11 :: 1.0170 HD12 :: 1.0170 HD13 :: 1.0170 HD21 :: 0.6153 HD22 :: 0.6153 HD23 :: 0.6153 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 :: 121.8077 Ave N Shift Values>> N :: 121.86(3.9) 1.R61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 R 0.22 G 0.2 K 0.02 C Shift Assignments>> C :: 176.4367 CA :: 59.9453 CB :: 32.2680 CG :: 26.2606 CD :: 44.0654 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 :: 9.1526 HA :: 4.1285 HB2 :: 2.0180 HG2 :: 1.5633 HD2 :: 3.2141 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 :: 118.1981 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.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 L 0.25 K 0.21 R 0.05 G 0.01 C Shift Assignments>> C :: 175.3543 CA :: 59.8235 CB :: 42.0872 CG :: 27.1930 CD1 :: 25.7572 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 :: 7.7897 HA :: 4.0222 HB2 :: 1.9567 HB3 :: 1.5841 HG :: 1.7744 HD11 :: 0.9340 HD12 :: 0.9340 HD13 :: 0.9340 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 :: 119.0092 Ave N Shift Values>> N :: 121.86(3.9) 1.V63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 175.1427 CA :: 66.9324 CB :: 32.4692 CG1 :: 22.9169 CG2 :: 22.6758 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 :: 7.4249 HA :: 3.6099 HB :: 2.3164 HG11 :: 1.1787 HG12 :: 1.1787 HG13 :: 1.1787 HG21 :: 0.8038 HG22 :: 0.8038 HG23 :: 0.8038 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 :: 119.0664 Ave N Shift Values>> N :: 121.14(4.54) 1.I64 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 HN Overlap>> 1.R15 1.Q5 1.R15 1.Q5 C Shift Assignments>> C :: 175.4891 CA :: 67.3866 CB :: 37.5417 CG1 :: 18.4852(S) CD1 :: 14.4674 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 :: 8.2171 HA :: 4.1182 HB :: 2.3484 HG12 :: 0.9180 HG13 :: 0.8792 HD11 :: 0.9295 HD12 :: 0.9295 HD13 :: 0.9295 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 :: 119.4651 Ave N Shift Values>> N :: 121.46(4.28) 1.C65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.53 I 0.36 C 0.08 C Shift Assignments>> C :: 174.8516 CA :: 64.2970 CB :: 27.0368 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.0564 HA :: 4.3544 HB2 :: 3.0676 HB3 :: 3.1756 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 :: 118.7421 Ave N Shift Values>> N :: 120.17(4.64) 1.D66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.22 K 0.13 C 0.11 L 0.09 I 0.08 D 0.05 R 0.01 C Shift Assignments>> C :: 176.6180 CA :: 58.5137 CB :: 40.9924 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 :: 8.5383 HA :: 4.3999 HB2 :: 2.7940 HB3 :: 2.7212 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 :: 120.9268 Ave N Shift Values>> N :: 120.65(3.86) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 L 0.4 G 0.05 C Shift Assignments>> C :: 175.8324 CA :: 58.1050 CB :: 42.7966 CG :: 26.0964 CD1 :: 22.2714 CD2 :: 22.5934 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 :: 8.6009 HA :: 4.0358 HB2 :: 1.7641 HB3 :: 1.7855 HG :: 0.9146 HD11 :: 1.1182 HD12 :: 1.1182 HD13 :: 1.1182 HD21 :: 0.5477 HD22 :: 0.5477 HD23 :: 0.5477 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 :: 122.6452 Ave N Shift Values>> N :: 121.86(3.9) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.42 C 0.36 E 0.17 K 0.02 C Shift Assignments>> C :: 176.0183 CA :: 61.1319 CB :: 28.8145 CG :: 36.4908 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 :: 8.9866 HA :: 4.0118 HB2 :: 2.3462 HB3 :: 1.7678 HG2 :: 2.7664 HG3 :: 2.3752 HE21 :: 7.6437 HE22 :: 7.6013 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 :: 119.4960 NE2 :: 111.5078 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 I 0.34 E 0.17 HN Overlap>> 1.M109 1.M109 C Shift Assignments>> C :: 176.3475 CA :: 61.0395 CB :: 30.0537 CG :: 37.3077 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 :: 8.4683 HA :: 4.1956 HB2 :: 2.1809 HG2 :: 2.3794 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 :: 120.3747 Ave N Shift Values>> N :: 120.67(3.48) 1.R70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 G 0.28 R 0.24 C Shift Assignments>> C :: 175.7275 CA :: 59.2265 CB :: 29.6985 CG :: 27.5106 CD :: 44.4791 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 :: 7.9277 HA :: 4.2522 HB2 :: 2.1460 HG2 :: 1.7835 HD2 :: 3.2086 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 :: 119.5471 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.R71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 G 0.36 R 0.15 C Shift Assignments>> C :: 175.8818 CA :: 59.6758 CB :: 30.1375 CG :: 27.5929 CD :: 44.7533 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 :: 8.2505 HA :: 4.1833 HB2 :: 2.0771 HB3 :: 1.7628 HG2 :: 1.7693 HD2 :: 3.1925 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 :: 120.1262 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.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.32 I 0.19 K 0.02 M 0.01 C Shift Assignments>> C :: 175.2527 CA :: 59.5792 CB :: 29.8957 CG :: 36.8688 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 :: 8.0148 HA :: 4.0838 HB2 :: 2.1639 HG2 :: 2.3853 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 :: 118.8859 Ave N Shift Values>> N :: 120.67(3.48) 1.K73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 G 0.35 R 0.06 C Shift Assignments>> C :: 175.2998 CA :: 59.7657 CB :: 34.2487 CG :: 25.7716 CD :: 27.6872 CE :: 44.5260 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 :: 7.8435 HA :: 4.0692 HB2 :: 1.3259 HB3 :: 1.2242 HG2 :: 0.9783 HG3 :: 0.9753 HD2 :: 1.7467 HE2 :: 3.2022 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 :: 117.1377 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.43 F 0.38 C 0.18 C Shift Assignments>> C :: 173.9096 CA :: 59.1838 CB :: 40.9755 CD1 :: 132.5954 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 :: 8.5331 HA :: 4.0888 HB2 :: 3.4457 HB3 :: 2.9902 HD1 :: 7.3800 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 :: 114.9073 Ave N Shift Values>> N :: 120.45(4.18) 1.G75 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 C Shift Assignments>> C :: 170.3300 CA :: 45.4308 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.7939 HA2 :: 4.5664 HA3 :: 3.9425 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.8880 Ave N Shift Values>> N :: 109.67(3.87) 1.S76 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>> C :: 171.6910 CA :: 57.6835 CB :: 65.3699 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.4000 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 :: 113.1099 Ave N Shift Values>> N :: 116.28(3.52) 1.S77 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>> C :: 172.5115 CA :: 57.6877 CB :: 65.5869 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.1565 HA :: 4.5737 HB2 :: 3.8987 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 :: 114.8708 Ave N Shift Values>> N :: 116.28(3.52) 1.K78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.28 V 0.25 K 0.1 W 0.08 R 0.05 M 0.05 Q 0.04 H 0.04 P 0.03 E 0.03 C Shift Assignments>> C :: 176.6330 CA :: 60.3251 CB :: 32.6842 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 :: 4.0264 HB2 :: 2.0119 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.E79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 I 0.45 E 0.07 C Shift Assignments>> C :: 175.7480 CA :: 61.8798 CB :: 30.1188 CG :: 37.7175 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 :: 8.8162 HA :: 4.3290 HB2 :: 2.2070 HG2 :: 2.3792 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 :: 117.9162 Ave N Shift Values>> N :: 120.67(3.48) 1.I80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 C Shift Assignments>> C :: 174.9253 CA :: 65.7849 CB :: 37.9288 CG2 :: 18.4065 CD1 :: 13.4523 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 :: 7.8753 HA :: 3.7368 HB :: 2.0056 HG21 :: 1.0521 HG22 :: 1.0521 HG23 :: 1.0521 HD11 :: 0.9249 HD12 :: 0.9249 HD13 :: 0.9249 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 :: 120.5974 Ave N Shift Values>> N :: 121.46(4.28) 1.D81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.29 Y 0.26 F 0.26 C 0.15 L 0.01 C Shift Assignments>> C :: 176.9146 CA :: 60.1966 CB :: 39.5895 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 :: 8.4149 HA :: 4.2622 HB2 :: 2.9056 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 :: 120.5396 Ave N Shift Values>> N :: 120.65(3.86) 1.M82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 M 0.47 A 0.03 HN Overlap>> 1.A91 1.A91 C Shift Assignments>> C :: 177.1098 CA :: 57.6012 CB :: 33.2849 CG :: 32.0184 CE :: 17.8891 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 :: 8.2452 HA :: 4.6271 HB2 :: 2.4139 HG2 :: 2.9823 HE1 :: 2.0017 HE2 :: 2.0017 HE3 :: 2.0017 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 :: 118.6281 Ave N Shift Values>> N :: 120.09(3.57) 1.A83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 I 0.27 A 0.05 C 0.04 V 0.02 C Shift Assignments>> C :: 175.9822 CA :: 57.6020 CB :: 17.9679 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.0031 HA :: 4.1446 HB1 :: 1.3873 HB2 :: 1.3873 HB3 :: 1.3873 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.4257 Ave N Shift Values>> N :: 123.23(3.54) 1.I84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.93 C 0.06 C Shift Assignments>> C :: 174.8200 CA :: 67.9215 CB :: 37.6423 CG2 :: 18.6899 CD1 :: 14.1207 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 :: 8.4345 HA :: 3.4005 HB :: 2.4098 HG21 :: 0.9693 HG22 :: 0.9693 HG23 :: 0.9693 HD11 :: 0.9214 HD12 :: 0.9214 HD13 :: 0.9214 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 :: 116.2860 Ave N Shift Values>> N :: 121.46(4.28) 1.V85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 HN Overlap>> 1.M41 1.M41 C Shift Assignments>> C :: 174.5542 CA :: 67.5471 CB :: 32.4512 CG1 :: 22.7801 CG2 :: 22.6875 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 :: 7.8380 HA :: 3.5929 HB :: 2.2882 HG11 :: 1.0904 HG12 :: 1.0904 HG13 :: 1.0904 HG21 :: 0.7807 HG22 :: 0.7807 HG23 :: 0.7807 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 :: 117.6716 Ave N Shift Values>> N :: 121.14(4.54) 1.T86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 176.3248 CA :: 68.3015 CB :: 69.3749 CG2 :: 20.0615 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 :: 8.2551 HA :: 3.6742 HB :: 4.3797 HG21 :: 1.6552 HG22 :: 1.6552 HG23 :: 1.6552 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 :: 116.7376 Ave N Shift Values>> N :: 115.42(4.75) 1.L87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 L 0.26 K 0.14 G 0.01 C Shift Assignments>> C :: 175.9490 CA :: 58.9101 CB :: 42.2037 CG :: 27.6275 CD1 :: 22.6563 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 :: 7.9705 HA :: 4.1794 HB2 :: 1.9686 HB3 :: 1.5871 HG :: 1.7644 HD11 :: 0.7086 HD12 :: 0.7086 HD13 :: 0.7086 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 :: 119.8074 Ave N Shift Values>> N :: 121.86(3.9) 1.K88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 K 0.33 V 0.1 R 0.01 Q 0.01 C Shift Assignments>> C :: 176.2940 CA :: 59.8413 CB :: 33.2311 CG :: 24.3403 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 :: 8.0842 HA :: 4.0976 HB2 :: 1.9290 HG2 :: 1.0279 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 :: 120.4049 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 174.4152 CA :: 67.6667 CB :: 32.7502 CG1 :: 23.3398 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 :: 8.3516 HA :: 3.5574 HB :: 2.2881 HG11 :: 1.0229 HG12 :: 1.0229 HG13 :: 1.0229 HG21 :: 0.9679 HG22 :: 0.9679 HG23 :: 0.9679 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 :: 118.9826 Ave N Shift Values>> N :: 121.14(4.54) 1.F90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.49 Y 0.32 C 0.18 C Shift Assignments>> C :: 174.9044 CA :: 62.8024 CB :: 39.6025 CD1 :: 131.7953 CE1 :: 131.2674 CZ :: 128.2200 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 :: 8.0367 HA :: 3.9037 HB2 :: 3.0728 HD1 :: 6.2676 HE1 :: 6.6197 HZ :: 6.8823 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 :: 119.2618 Ave N Shift Values>> N :: 120.45(4.18) 1.A91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 A 0.26 C 0.11 V 0.08 I 0.08 L 0.03 T 0.02 HN Overlap>> 1.M82 1.M82 C Shift Assignments>> C :: 174.6671 CA :: 56.6683 CB :: 19.4905 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2700 HA :: 3.8072 HB1 :: 1.6793 HB2 :: 1.6793 HB3 :: 1.6793 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.6148 Ave N Shift Values>> N :: 123.23(3.54) 1.V92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.8 C 0.18 C Shift Assignments>> C :: 172.6908 CA :: 67.3015 CB :: 33.7619 CG1 :: 23.7703 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 :: 8.1899 HA :: 3.5934 HB :: 2.0094 HG11 :: 1.1686 HG12 :: 1.1686 HG13 :: 1.1686 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 :: 113.4637 Ave N Shift Values>> N :: 121.14(4.54) 1.A93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.07 L 0.04 C 0.04 HN Overlap>> 1.D58 1.D58 C Shift Assignments>> C :: 175.7353 CA :: 53.5209 CB :: 20.1467 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.6059 HA :: 4.7251 HB1 :: 1.3396 HB2 :: 1.3396 HB3 :: 1.3396 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.7767 Ave N Shift Values>> N :: 123.23(3.54) 1.G94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 171.4467 CA :: 47.1858 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 6.9694 HA2 :: 3.8012 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.0795 Ave N Shift Values>> N :: 109.67(3.87) 1.L95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.3 K 0.21 C Shift Assignments>> C :: 176.5315 CA :: 57.8772 CB :: 41.9521 CG :: 27.8511 CD1 :: 22.8608 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 :: 7.7642 HA :: 4.1051 HB2 :: 2.1109 HB3 :: 1.5218 HG :: 1.2493 HD11 :: 0.5649 HD12 :: 0.5649 HD13 :: 0.5649 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 :: 120.7418 Ave N Shift Values>> N :: 121.86(3.9) 1.L96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.29 K 0.19 G 0.02 A 0.01 C Shift Assignments>> C :: 174.0608 CA :: 55.7615 CB :: 42.5859 CG :: 27.6529 CD1 :: 23.3221 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 :: 7.7466 HA :: 4.3585 HB2 :: 1.5574 HG :: 1.5849 HD11 :: 0.9034 HD12 :: 0.9034 HD13 :: 0.9034 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 :: 115.7195 Ave N Shift Values>> N :: 121.86(3.9) 1.N97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.31 C 0.16 Y 0.15 F 0.12 D 0.08 E 0.06 M 0.03 L 0.02 I 0.01 C Shift Assignments>> C :: 171.5298 CA :: 54.8298 CB :: 37.9889 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 :: 6.7074 HA :: 4.2765 HB2 :: 3.1733 HB3 :: 2.3437 HD21 :: 7.3299 HD22 :: 6.4703 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 :: 112.5459 ND2 :: 108.6089 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.36 I 0.04 C 0.03 C Shift Assignments>> C :: 173.9225 CA :: 55.3882 CE :: 18.2432 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 :: 8.2009 HA :: 4.6180 HE1 :: 2.1578 HE2 :: 2.1578 HE3 :: 2.1578 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 :: 116.3011 Ave N Shift Values>> N :: 120.09(3.57) 1.T99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 171.5181 CA :: 63.2681 CB :: 69.3868 CG2 :: 22.2433 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>> HA :: 4.2517 HB :: 4.1072 HG21 :: 1.1811 HG22 :: 1.1811 HG23 :: 1.1811 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) 1.V100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 V 0.21 C Shift Assignments>> C :: 172.5230 CA :: 60.1525 CB :: 35.5674 CG1 :: 23.6938 CG2 :: 20.8100 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 :: 7.9548 HA :: 4.6361 HB :: 2.1535 HG11 :: 0.9368 HG12 :: 0.9368 HG13 :: 0.9368 HG21 :: 0.9638 HG22 :: 0.9638 HG23 :: 0.9638 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 :: 121.1750 Ave N Shift Values>> N :: 121.14(4.54) 1.S101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 173.1813 CA :: 59.1621 CB :: 60.2148 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.0635 HA :: 4.2870 HB2 :: 4.1198 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.T102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.94 T 0.05 C Shift Assignments>> C :: 172.0073 CA :: 60.3059 CB :: 74.6836 CG2 :: 22.7360 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 :: 7.2798 HA :: 5.4863 HB :: 4.6558 HG21 :: 1.3101 HG22 :: 1.3101 HG23 :: 1.3101 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 :: 109.7245 Ave N Shift Values>> N :: 115.42(4.75) 1.A103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.44 M 0.39 C 0.06 I 0.04 V 0.02 L 0.01 C Shift Assignments>> C :: 175.9079 CA :: 55.6587 CB :: 19.2074 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.4682 HA :: 4.0016 HB1 :: 1.7389 HB2 :: 1.7389 HB3 :: 1.7389 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.9939 Ave N Shift Values>> N :: 123.23(3.54) 1.A104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.42 A 0.31 C 0.09 I 0.07 V 0.05 L 0.02 T 0.01 C Shift Assignments>> C :: 177.9654 CA :: 56.3317 CB :: 19.3215 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.4964 HA :: 4.3506 HB1 :: 1.5137 HB2 :: 1.5137 HB3 :: 1.5137 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.4878 Ave N Shift Values>> N :: 123.23(3.54) 1.A105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.39 C 0.05 I 0.03 V 0.01 L 0.01 C Shift Assignments>> C :: 178.4076 CA :: 55.5200 CB :: 19.1421 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0662 HA :: 4.3297 HB1 :: 1.5744 HB2 :: 1.5744 HB3 :: 1.5744 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.8562 Ave N Shift Values>> N :: 123.23(3.54) 1.A106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.32 A 0.25 C 0.13 V 0.11 I 0.07 L 0.05 T 0.04 C Shift Assignments>> C :: 175.9854 CA :: 56.7356 CB :: 19.7431 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.1073 HA :: 4.0873 HB1 :: 1.6193 HB2 :: 1.6193 HB3 :: 1.6193 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.5012 Ave N Shift Values>> N :: 123.23(3.54) 1.E107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 I 0.2 E 0.06 M 0.01 C Shift Assignments>> C :: 176.2288 CA :: 61.3714 CB :: 31.3883 CG :: 38.1880 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 :: 8.7279 HA :: 3.7992 HB2 :: 2.2644 HG2 :: 2.2827 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 :: 118.5072 Ave N Shift Values>> N :: 120.67(3.48) 1.N108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 N 0.01 C Shift Assignments>> C :: 174.9319 CA :: 57.3303 CB :: 39.3480 CG :: 172.8956 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 :: 8.0543 HA :: 4.3876 HB2 :: 2.9430 HD21 :: 7.7260 HD22 :: 6.9862 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 :: 118.2540 ND2 :: 112.5490 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M109 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 HN Overlap>> 1.E69 1.E69 C Shift Assignments>> C :: 174.2374 CA :: 59.3009 CB :: 33.4719 CG :: 37.1832(S) CE :: 18.5345 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 :: 8.4458 HA :: 4.1939 HB2 :: 2.1639 HG2 :: 2.3870 HE1 :: 1.0178 HE2 :: 1.0178 HE3 :: 1.0178 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 :: 120.2659 Ave N Shift Values>> N :: 120.09(3.57) 1.Y110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 174.0183 CA :: 63.6120 CB :: 39.7059 CD1 :: 134.0049 CE1 :: 118.5518 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 :: 8.6697 HA :: 3.7149 HB2 :: 3.3791 HB3 :: 2.9955 HD1 :: 7.0562 HE1 :: 6.4356 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 :: 120.6417 Ave N Shift Values>> N :: 120.52(4.2) 1.S111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.4401 CA :: 61.8567 CB :: 63.8781 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.4352 HA :: 4.5529 HB2 :: 4.1397 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 :: 110.6246 Ave N Shift Values>> N :: 116.28(3.52) 1.Q112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 Q 0.12 E 0.02 C Shift Assignments>> C :: 175.7049 CA :: 60.1150 CB :: 29.8294 CG :: 34.7777 CD :: 177.2162 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 :: 8.8186 HA :: 4.0512 HB2 :: 2.1985 HG2 :: 2.4239 HE21 :: 7.4981 HE22 :: 6.8045 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 :: 125.3371 NE2 :: 111.3403 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.39 A 0.06 C Shift Assignments>> C :: 173.2649 CA :: 57.0732 CB :: 34.3082 CG :: 33.5281 CE :: 17.8743 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 :: 8.0813 HA :: 4.3164 HB2 :: 2.1349 HG2 :: 2.6142 HE1 :: 2.1269 HE2 :: 2.1269 HE3 :: 2.1269 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 :: 114.5725 Ave N Shift Values>> N :: 120.09(3.57) 1.G114 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>> C :: 173.2218 CA :: 46.5740 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.0158 HA2 :: 3.9912 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.4227 Ave N Shift Values>> N :: 109.67(3.87) 1.L115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 L 0.32 C Shift Assignments>> C :: 174.6154 CA :: 56.2467 CB :: 39.1539 CG :: 27.2280 CD1 :: 26.9984 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 :: 7.5034 HA :: 3.9104 HB2 :: 0.5663 HG :: 0.9364 HD11 :: 0.5982 HD12 :: 0.5982 HD13 :: 0.5982 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 :: 115.0106 Ave N Shift Values>> N :: 121.86(3.9) 1.D116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.21 F 0.15 K 0.15 Y 0.12 C 0.07 N 0.04 R 0.01 I 0.01 C Shift Assignments>> C :: 173.0956 CA :: 55.8381 CB :: 41.1413 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 :: 8.5368 HA :: 4.4342 HB2 :: 2.7064 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 :: 116.6312 Ave N Shift Values>> N :: 120.65(3.86) 1.T117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 170.9154 CA :: 62.1966 CB :: 70.8265 CG2 :: 22.3006 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 :: 7.3011 HA :: 4.2333 HB :: 4.0575 HG21 :: 1.1693 HG22 :: 1.1693 HG23 :: 1.1693 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 :: 112.8356 Ave N Shift Values>> N :: 115.42(4.75) 1.R118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 R 0.3 K 0.29 L 0.01 C Shift Assignments>> C :: 172.5346 CA :: 56.0960 CB :: 30.2838 CG :: 26.0827 CD :: 42.0131 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 :: 8.7146 HA :: 4.5794 HB2 :: 1.6322 HG2 :: 0.9294 HD2 :: 2.8440 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 :: 125.4233 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.P119 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H120 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H121 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H122 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H123 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H124 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H125 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.MYR1 Overall Status: Residue type MYR not supported. ########################################################################### Overall Results: #Consistent: 119 #Clerical: 0 #Suspicious: 5 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 3 #Mistyped: 0 #Indeterminable: 11 Shift Relative Order (SRO) Results: #Consistent: 124 #Suspicious: 0 C Shift Results: #Consistent: 446 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 H Shift Results: #Consistent: 600 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 114 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D8 HB3 = 1.4806(S), Expected = 2.66, Std = 0.2800, ChiSquare = 2.5296e-05 1.I39 Typing: Suspicious 1.I39 CG2 = 11.0706(S), Expected = 17.53, Std = 1.3600, ChiSquare = 2.0386e-06 1.T56 HB = 2.5748(S), Expected = 4.17, Std = 0.3300, ChiSquare = 1.3386e-06 1.I64 Typing: Suspicious 1.I64 CG1 = 18.4852(S), Expected = 27.71, Std = 1.6800, ChiSquare = 3.9977e-08 1.M109 Typing: Suspicious 1.M109 CG = 37.1832(S), Expected = 32.01, Std = 1.2400, ChiSquare = 3.0202e-05