Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.N1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.5 D 0.22 C 0.09 Y 0.09 L 0.06 C Shift Assignments>> CA :: 53.4791 CB :: 39.0592 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 :: 5.0897 HB3 :: 3.0268 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.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.79 C 0.2 C Shift Assignments>> C :: 177.0374 CA :: 63.8123 CB :: 32.0896 CD :: 50.6819 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>> HD2 :: 4.0792 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.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.18 C 0.11 Y 0.09 L 0.05 HN Overlap>> 1.E37 1.E37 C Shift Assignments>> C :: 175.1897 CA :: 53.4778 CB :: 38.7208 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 :: 8.4910 HA :: 4.8352 HB2 :: 3.0189 HB3 :: 2.8773 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 :: 119.7540 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.02 L 0.01 HN Overlap>> 1.A31 1.A31 C Shift Assignments>> C :: 177.6219 CA :: 53.0628 CB :: 19.4908 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.1309 HA :: 4.4133 HB1 :: 1.5449 HB2 :: 1.5449 HB3 :: 1.5449 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.2714 Ave N Shift Values>> N :: 123.23(3.54) 1.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.26 C 0.25 E 0.12 R 0.02 HN Overlap>> 1.D34 1.D34 C Shift Assignments>> C :: 175.9011 CA :: 56.0084 CB :: 29.4004 CG :: 34.2120 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 :: 8.4091 HA :: 4.4418 HG2 :: 2.4358 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 :: 121.2714 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.72 C 0.22 G 0.02 A 0.01 C Shift Assignments>> C :: 177.0939 CA :: 55.4541 CB :: 42.4514 CD1 :: 24.8771 CD2 :: 23.4658 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 :: 8.3350 HA :: 4.5021 HB2 :: 1.7792 HB3 :: 1.7284 HD11 :: 1.0638 HD12 :: 1.0638 HD13 :: 1.0638 HD21 :: 1.0036 HD22 :: 1.0036 HD23 :: 1.0036 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 :: 125.8192 Ave N Shift Values>> N :: 121.86(3.9) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 176.1334 CA :: 60.9846 CB :: 38.8898 CG1 :: 27.4666 CG2 :: 17.7510 CD1 :: 13.6814 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 :: 8.2646 HA :: 4.3160 HB :: 1.9915 HG12 :: 1.5974 HG13 :: 1.3195 HG21 :: 1.0319 HG22 :: 1.0319 HG23 :: 1.0319 HD11 :: 0.9942 HD12 :: 0.9942 HD13 :: 0.9942 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 :: 124.6278 Ave N Shift Values>> N :: 121.46(4.28) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 C 0.44 Q 0.03 K 0.02 I 0.02 C Shift Assignments>> C :: 175.8409 CA :: 56.3548 CB :: 30.8974 CG :: 36.5984 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 :: 8.5780 HA :: 4.4234 HB2 :: 2.1327 HB3 :: 2.0279 HG2 :: 2.3628 HG3 :: 2.3600 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 :: 127.7215 Ave N Shift Values>> N :: 120.67(3.48) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 L 0.24 N 0.15 K 0.08 C 0.05 Y 0.03 R 0.02 C Shift Assignments>> C :: 174.4445 CA :: 52.3435 CB :: 41.6260 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 :: 8.6144 HA :: 5.0073 HB2 :: 2.9204 HB3 :: 2.6602 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 :: 126.1389 Ave N Shift Values>> N :: 120.65(3.86) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 177.4782 CA :: 63.7275 CB :: 32.3348 CG :: 27.8093 CD :: 51.0706 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 :: 4.5455 HB3 :: 2.0997 HG2 :: 2.2204 HG3 :: 2.0283 HD2 :: 4.0028 HD3 :: 3.9444 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.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.31 R 0.05 C Shift Assignments>> C :: 177.6286 CA :: 55.6949 CB :: 42.0892 CG :: 27.2423 CD1 :: 25.1613 CD2 :: 23.7127 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 :: 8.5266 HA :: 4.4075 HB2 :: 1.8534 HB3 :: 1.7022 HG :: 1.7177 HD11 :: 1.0739 HD12 :: 1.0739 HD13 :: 1.0739 HD21 :: 1.0077 HD22 :: 1.0077 HD23 :: 1.0077 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 :: 122.7157 Ave N Shift Values>> N :: 121.86(3.9) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 C 0.19 Y 0.14 D 0.08 E 0.08 L 0.02 I 0.01 C Shift Assignments>> C :: 175.7807 CA :: 54.4163 CB :: 37.7757 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 :: 8.2339 HA :: 4.7375 HB2 :: 2.8206 HB3 :: 2.7607 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 :: 122.2873 Ave N Shift Values>> N :: 120.65(3.86) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.33 R 0.32 C 0.32 G 0.01 C Shift Assignments>> CA :: 54.4378 CB :: 32.9693 CG :: 24.7081 CD :: 27.2847 CE :: 42.4040 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 :: 8.0469 HA :: 4.7252 HB2 :: 1.9371 HB3 :: 1.8541 HG2 :: 1.6126 HG3 :: 1.5603 HD2 :: 1.7155 HE2 :: 3.2100 HE3 :: 3.1370 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 :: 124.0704 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.57 P 0.42 C Shift Assignments>> C :: 177.1068 CA :: 63.2345 CB :: 32.2363 CG :: 29.6256 CD :: 50.7932 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 :: 4.5859 HB2 :: 2.4389 HB3 :: 1.9883 HG2 :: 2.3279 HG3 :: 2.1219 HD2 :: 3.9203 HD3 :: 3.7425 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.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 176.1741 CA :: 61.5764 CB :: 38.9625 CG1 :: 27.5669 CG2 :: 17.7601 CD1 :: 13.0814 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 :: 8.3868 HA :: 4.1822 HB :: 1.8982 HG12 :: 1.6485 HG13 :: 1.3163 HG21 :: 0.8636 HG22 :: 0.8636 HG23 :: 0.8636 HD11 :: 0.9948 HD12 :: 0.9948 HD13 :: 0.9948 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 :: 124.0899 Ave N Shift Values>> N :: 121.46(4.28) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.37 C 0.32 E 0.14 K 0.14 C Shift Assignments>> C :: 174.9625 CA :: 55.5808 CB :: 30.7261 CG :: 34.1627 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 :: 8.4274 HA :: 4.5629 HB2 :: 2.1808 HB3 :: 2.0480 HG2 :: 2.4942 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 :: 125.9630 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.39 C 0.22 I 0.1 D 0.1 L 0.07 N 0.06 E 0.02 C Shift Assignments>> C :: 175.5918 CA :: 57.1696 CB :: 39.0269 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 :: 8.3665 HA :: 5.1749 HB3 :: 2.8798 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 :: 122.4422 Ave N Shift Values>> N :: 120.52(4.2) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.27 G 0.13 K 0.12 C Shift Assignments>> C :: 174.9355 CA :: 55.2070 CB :: 33.5481 CD :: 43.5539 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 :: 9.2220 HA :: 4.7377 HB2 :: 1.8929 HB3 :: 1.8307 HD2 :: 3.3663 HD3 :: 3.3253 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 :: 123.3799 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.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 176.3544 CA :: 62.0346 CB :: 32.9713 CG1 :: 21.5571 CG2 :: 21.2372 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 :: 8.6441 HA :: 4.3060 HB :: 1.9371 HG11 :: 0.9680 HG12 :: 0.9680 HG13 :: 0.9680 HG21 :: 0.8086 HG22 :: 0.8086 HG23 :: 0.8086 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 :: 124.7344 Ave N Shift Values>> N :: 121.14(4.54) 1.C20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 V 0.16 E 0.11 R 0.1 H 0.08 I 0.08 Q 0.05 K 0.05 P 0.04 HN Overlap>> 1.A41 1.A41 C Shift Assignments>> C :: 177.8630 CA :: 60.5546 CB :: 30.6448 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.7411 HA :: 4.3160 HB2 :: 3.3968 HB3 :: 2.7213 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 :: 132.1485 Ave N Shift Values>> N :: 120.17(4.64) 1.E21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> C 0.4 E 0.37 I 0.15 K 0.04 Q 0.01 C Shift Assignments>> C :: 176.7349 CA :: 59.0150 CB :: 29.7577 CG :: 36.6441 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 :: 9.5114 HA :: 4.2646 HB2 :: 2.2987 HB3 :: 2.2314 HG2 :: 2.5384 HG3 :: 2.5217 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 :: 133.4212(S) Ave N Shift Values>> N :: 120.67(3.48) 1.K22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.32 R 0.27 G 0.01 C Shift Assignments>> C :: 177.6842 CA :: 58.0193 CB :: 33.8424 CG :: 26.0575 CD :: 29.4636 CE :: 42.4299 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 :: 9.4324 HA :: 4.5442 HB2 :: 2.1433 HB3 :: 1.8374 HG2 :: 1.6255 HG3 :: 1.5467 HD2 :: 1.8748 HE2 :: 3.1875 HE3 :: 3.1237 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 :: 123.4120 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 K 0.21 Q 0.16 V 0.12 R 0.08 H 0.06 E 0.04 C Shift Assignments>> C :: 177.1198 CA :: 58.7026 CB :: 33.2011 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.2991 HA :: 5.1485 HB2 :: 3.4775 HB3 :: 3.0021 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 :: 118.3548 Ave N Shift Values>> N :: 120.17(4.64) 1.G24 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 :: 173.7688 CA :: 46.4990 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.1869 HA2 :: 4.2797 HA3 :: 3.8841 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.0114 Ave N Shift Values>> N :: 109.67(3.87) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.3 K 0.28 G 0.01 C Shift Assignments>> C :: 174.6087 CA :: 56.2809 CB :: 33.2941 CG :: 25.7150 CD :: 27.3271 CE :: 42.5746 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 :: 8.3543 HA :: 4.7411 HB2 :: 1.9552 HG2 :: 1.7775 HD3 :: 1.7814 HE2 :: 3.2178 HE3 :: 3.1537 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 :: 125.2618 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.66 C 0.33 C Shift Assignments>> C :: 176.6385 CA :: 62.5147 CB :: 31.7049 CD :: 50.8750 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 :: 4.8050 HB2 :: 2.0836 HB3 :: 1.7531 HG3 :: 1.7503 HD2 :: 3.9179 HD3 :: 3.7488 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.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 L 0.29 C 0.11 A 0.02 C Shift Assignments>> C :: 175.9244 CA :: 53.1926 CB :: 45.2165 CG :: 26.8113 CD1 :: 25.9593 CD2 :: 23.5397 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 :: 8.9738 HA :: 4.7107 HB2 :: 1.6876 HB3 :: 1.4575 HG :: 1.5725 HD11 :: 0.6475 HD12 :: 0.6475 HD13 :: 0.6475 HD21 :: 0.4080 HD22 :: 0.4080 HD23 :: 0.4080 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 :: 127.3321 Ave N Shift Values>> N :: 121.86(3.9) 1.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.01 C Shift Assignments>> C :: 179.6663 CA :: 52.2054 CB :: 18.8522 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.6719 HA :: 4.5675 HB1 :: 1.4709 HB2 :: 1.4709 HB3 :: 1.4709 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.4966 Ave N Shift Values>> N :: 123.23(3.54) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.41 R 0.02 C Shift Assignments>> C :: 179.3318 CA :: 58.1176 CB :: 41.7107 CG :: 27.0971 CD1 :: 25.0030 CD2 :: 23.7456 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 :: 8.5256 HA :: 4.1152 HB2 :: 1.8359 HB3 :: 1.7877 HG :: 1.7934 HD11 :: 1.0356 HD12 :: 1.0356 HD13 :: 1.0356 HD21 :: 0.9686 HD22 :: 0.9686 HD23 :: 0.9686 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 :: 123.8946 Ave N Shift Values>> N :: 121.86(3.9) 1.T30 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>> C :: 174.9897 CA :: 62.6290 CB :: 69.1413 CG2 :: 22.3157 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 :: 7.6564 HA :: 4.3418 HB :: 4.5982 HG21 :: 1.4259 HG22 :: 1.4259 HG23 :: 1.4259 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 :: 107.5869 Ave N Shift Values>> N :: 115.42(4.75) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 L 0.14 C 0.06 HN Overlap>> 1.A4 1.A4 C Shift Assignments>> C :: 178.6202 CA :: 52.1915 CB :: 21.2999 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.1438 HA :: 4.4060 HB1 :: 1.7054 HB2 :: 1.7054 HB3 :: 1.7054 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.3193 Ave N Shift Values>> N :: 123.23(3.54) 1.I32 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 :: 176.4774 CA :: 65.1268 CB :: 36.3727 CG1 :: 29.2821 CG2 :: 17.7470 CD1 :: 14.0149 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 :: 7.5262 HA :: 3.9988 HB :: 1.9915 HG12 :: 1.8294 HG13 :: 1.3896 HG21 :: 1.1844 HG22 :: 1.1844 HG23 :: 1.1844 HD11 :: 1.0785 HD12 :: 1.0785 HD13 :: 1.0785 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 :: 122.3316 Ave N Shift Values>> N :: 121.46(4.28) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 178.3657 CA :: 67.4178 CB :: 31.2871 CG1 :: 23.0117 CG2 :: 21.1713 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 :: 8.2947 HA :: 3.8498 HB :: 2.1764 HG11 :: 1.2114 HG12 :: 1.2114 HG13 :: 1.2114 HG21 :: 1.0880 HG22 :: 1.0880 HG23 :: 1.0880 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 :: 123.6282 Ave N Shift Values>> N :: 121.14(4.54) 1.D34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.26 L 0.22 R 0.19 Y 0.11 D 0.09 C 0.07 I 0.01 HN Overlap>> 1.Q5 1.Q5 C Shift Assignments>> CA :: 57.2874 CB :: 42.3361 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 :: 8.4140 HA :: 4.5583 HB2 :: 2.9458 HB3 :: 2.7623 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 :: 121.3744 Ave N Shift Values>> N :: 120.65(3.86) 1.H35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.28 C 0.26 K 0.1 E 0.09 H 0.06 Q 0.06 R 0.06 V 0.03 P 0.02 C Shift Assignments>> C :: 177.2967 CA :: 60.5845 CB :: 28.9108 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 :: 8.3976 HA :: 4.3094 HB2 :: 3.7477 HB3 :: 3.4044 HD1 :: 7.1472 HE1 :: 8.0013 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 :: 119.9599 ND1 :: 218.4424 NE2 :: 172.4578 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 C 0.38 R 0.14 G 0.01 C Shift Assignments>> C :: 179.8979 CA :: 58.1176 CB :: 42.4565 CG :: 27.3271 CD1 :: 26.0922 CD2 :: 24.2041 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 :: 8.7431 HA :: 4.1152 HB2 :: 2.1414 HB3 :: 1.7108 HG :: 1.7814 HD11 :: 1.1427 HD12 :: 1.1427 HD13 :: 1.1427 HD21 :: 1.2437 HD22 :: 1.2437 HD23 :: 1.2437 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 :: 121.8214 Ave N Shift Values>> N :: 121.86(3.9) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 E 0.39 I 0.09 K 0.02 Q 0.01 HN Overlap>> 1.N3 1.N3 C Shift Assignments>> CA :: 59.0978 CB :: 30.6067 CG :: 36.6345 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 :: 8.4260 HA :: 4.1904 HB2 :: 2.1618 HB3 :: 2.0770 HG2 :: 2.5248 HG3 :: 2.3393 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 :: 119.7790 Ave N Shift Values>> N :: 120.67(3.48) 1.N38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.26 K 0.13 N 0.1 Y 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 176.8308 CA :: 54.0687 CB :: 41.3740 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 :: 7.8582 HB3 :: 2.4086 HD21 :: 7.7901 HD22 :: 7.2324 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 :: 113.8674 ND2 :: 118.7732 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.23 C 0.21 R 0.16 H 0.15 Q 0.11 E 0.08 V 0.02 C Shift Assignments>> C :: 174.1976 CA :: 56.2962 CB :: 32.3667 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 :: 8.0939 HA :: 4.9795 HB2 :: 3.5094 HB3 :: 3.0118 HD2 :: 7.1684 HE1 :: 8.1905 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 :: 118.3938 ND1 :: 194.4283 NE2 :: 175.0535 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 I 0.29 V 0.1 E 0.06 K 0.05 R 0.05 H 0.04 P 0.04 Q 0.03 C Shift Assignments>> C :: 176.0377 CA :: 61.5304 CB :: 29.5522 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.0116 HA :: 3.8537 HB2 :: 2.8579 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 :: 124.4024 Ave N Shift Values>> N :: 120.17(4.64) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.02 L 0.01 HN Overlap>> 1.C20 1.C20 C Shift Assignments>> C :: 178.3633 CA :: 53.0102 CB :: 19.5139 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.8249 HA :: 4.5209 HB1 :: 1.6009 HB2 :: 1.6009 HB3 :: 1.6009 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 132.2163 Ave N Shift Values>> N :: 123.23(3.54) 1.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.13 C 0.03 R 0.02 C Shift Assignments>> C :: 173.2343 CA :: 45.0716 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.8793 HA2 :: 4.0320 HA3 :: 3.9922 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.3881 Ave N Shift Values>> N :: 109.67(3.87) 1.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.02 L 0.02 C Shift Assignments>> C :: 177.1649 CA :: 52.6254 CB :: 19.9636 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.1999 HA :: 4.5675 HB1 :: 1.5663 HB2 :: 1.5663 HB3 :: 1.5663 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.7891 Ave N Shift Values>> N :: 123.23(3.54) 1.S44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 178.9531 CA :: 60.2508 CB :: 64.1255 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.1312 HA :: 4.4194 HB3 :: 3.9882 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 :: 123.2298 Ave N Shift Values>> N :: 116.28(3.52) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 43 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 44 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 44 #Suspicious: 0 C Shift Results: #Consistent: 175 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 270 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 43 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.E21 N = 133.4212(S), Expected = 120.67, Std = 3.4800, ChiSquare = 2.4817e-04