Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.41 L 0.3 G 0.08 D 0.06 F 0.05 K 0.03 Y 0.03 C Shift Assignments>> CA :: 43.419 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.000 HA3 :: 4.000 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.576 CA :: 63.501 CB :: 32.242 CG :: 27.107 CD :: 49.689 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 :: 4.492 HB2 :: 2.007 HB3 :: 2.314 HG2 :: 2.050 HG3 :: 2.050 HD2 :: 3.584 HD3 :: 3.614 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.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.09 R 0.01 C Shift Assignments>> C :: 174.481 CA :: 45.364 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.715 HA2 :: 4.008 HA3 :: 4.008 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.100 Ave N Shift Values>> N :: 109.67(3.87) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.722 CA :: 58.686 CB :: 63.694 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.273 HA :: 4.440 HB2 :: 3.887 HB3 :: 3.914 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 :: 116.059 Ave N Shift Values>> N :: 116.28(3.52) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C Shift Assignments>> C :: 178.561 CA :: 53.225 CB :: 19.080 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.515 HA :: 4.332 HB1 :: 1.417 HB2 :: 1.417 HB3 :: 1.417 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.171 Ave N Shift Values>> N :: 123.23(3.54) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.08 C Shift Assignments>> C :: 175.121 CA :: 45.650 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.421 HA2 :: 4.014 HA3 :: 4.014 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.186 Ave N Shift Values>> N :: 109.67(3.87) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.81 G 0.12 K 0.05 C Shift Assignments>> C :: 177.753 CA :: 57.582 CB :: 30.383 CG :: 27.024 CD :: 43.443 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 :: 8.334 HA :: 4.313 HB2 :: 1.833 HB3 :: 1.976 HG2 :: 1.697 HG3 :: 1.697 HD2 :: 3.169 HD3 :: 3.313 HE :: 7.436 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 :: 121.249 NE :: 84.831 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.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.29 I 0.13 R 0.11 E 0.09 P 0.03 C Shift Assignments>> C :: 178.127 CA :: 60.106 CB :: 27.883 CG :: 34.062 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 :: 8.581 HA :: 3.723 HB2 :: 2.061 HB3 :: 2.089 HG2 :: 2.275 HG3 :: 2.352 HE21 :: 7.568 HE22 :: 6.678 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 :: 118.908 NE2 :: 110.710 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.44 E 0.43 K 0.08 Q 0.02 C Shift Assignments>> C :: 178.592 CA :: 59.628 CB :: 28.699 CG :: 36.598 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 :: 8.523 HA :: 4.090 HB2 :: 2.056 HB3 :: 2.094 HG2 :: 2.338 HG3 :: 2.385 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 :: 119.776 Ave N Shift Values>> N :: 120.67(3.48) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.59 I 0.21 K 0.12 Q 0.07 C Shift Assignments>> C :: 179.341 CA :: 59.182 CB :: 29.663 CG :: 36.153 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 :: 7.943 HA :: 4.127 HB2 :: 2.219 HB3 :: 2.219 HG2 :: 2.263 HG3 :: 2.451 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.124 Ave N Shift Values>> N :: 120.67(3.48) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.A80 1.A80 C Shift Assignments>> C :: 177.846 CA :: 64.400 CB :: 38.065 CG1 :: 28.874 CG2 :: 17.222 CD1 :: 13.753 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 :: 8.131 HA :: 3.997 HB :: 1.662 HG12 :: 0.812 HG13 :: 1.607 HG21 :: 0.596 HG22 :: 0.596 HG23 :: 0.596 HD11 :: 0.487 HD12 :: 0.487 HD13 :: 0.487 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 :: 120.628 Ave N Shift Values>> N :: 121.46(4.28) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 I 0.32 V 0.01 C Shift Assignments>> C :: 180.651 CA :: 56.122 CB :: 17.697 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.250 HA :: 3.884 HB1 :: 1.519 HB2 :: 1.519 HB3 :: 1.519 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.630 Ave N Shift Values>> N :: 123.23(3.54) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 I 0.22 K 0.15 Q 0.09 C Shift Assignments>> C :: 179.018 CA :: 59.304 CB :: 29.318 CG :: 35.940 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 :: 8.020 HA :: 4.123 HB2 :: 2.204 HB3 :: 2.204 HG2 :: 2.351 HG3 :: 2.527 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 :: 118.502 Ave N Shift Values>> N :: 120.67(3.48) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 Q 0.29 K 0.28 I 0.07 R 0.01 C Shift Assignments>> C :: 179.349 CA :: 58.975 CB :: 29.424 CG :: 34.815 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 :: 8.182 HA :: 4.393 HB2 :: 2.335 HB3 :: 2.409 HG2 :: 2.384 HG3 :: 2.538 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 :: 122.012 Ave N Shift Values>> N :: 120.67(3.48) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.523 CA :: 67.933 CB :: 31.577 CG1 :: 21.773 CG2 :: 24.843 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 :: 9.248 HA :: 3.778 HB :: 2.440 HG11 :: 1.377 HG12 :: 1.377 HG13 :: 1.377 HG21 :: 1.252 HG22 :: 1.252 HG23 :: 1.252 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 :: 119.759 Ave N Shift Values>> N :: 121.14(4.54) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 I 0.22 V 0.01 C Shift Assignments>> C :: 179.278 CA :: 55.830 CB :: 17.791 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.926 HA :: 3.980 HB1 :: 1.579 HB2 :: 1.579 HB3 :: 1.579 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.944 Ave N Shift Values>> N :: 123.23(3.54) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.65 K 0.17 G 0.16 C Shift Assignments>> C :: 180.298 CA :: 60.507 CB :: 30.494 CG :: 28.390 CD :: 43.233 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 :: 8.135 HA :: 3.921 HB2 :: 2.073 HB3 :: 2.073 HG2 :: 1.548 HG3 :: 1.800 HD2 :: 3.226 HD3 :: 3.318 HE :: 7.903 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 :: 119.238 NE :: 83.580 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.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.83 R 0.13 G 0.02 A 0.01 C Shift Assignments>> C :: 180.595 CA :: 57.470 CB :: 42.404 CG :: 26.593 CD1 :: 25.935 CD2 :: 22.765 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 :: 8.872 HA :: 4.226 HB2 :: 1.410 HB3 :: 2.313 HG :: 2.128 HD11 :: 0.849 HD12 :: 0.849 HD13 :: 0.849 HD21 :: 0.904 HD22 :: 0.904 HD23 :: 0.904 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 :: 121.270 Ave N Shift Values>> N :: 121.86(3.9) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 A 0.28 R 0.08 C Shift Assignments>> C :: 177.998 CA :: 57.315 CB :: 40.674 CG :: 26.092 CD1 :: 21.440 CD2 :: 27.130 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 :: 8.578 HA :: 3.893 HB2 :: 1.333 HB3 :: 1.746 HG :: 1.336 HD11 :: 0.141 HD12 :: 0.141 HD13 :: 0.141 HD21 :: 0.567 HD22 :: 0.567 HD23 :: 0.567 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 :: 120.853 Ave N Shift Values>> N :: 121.86(3.9) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 I 0.26 C Shift Assignments>> C :: 179.544 CA :: 55.769 CB :: 17.186 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.637 HA :: 3.753 HB1 :: 1.479 HB2 :: 1.479 HB3 :: 1.479 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.164 Ave N Shift Values>> N :: 123.23(3.54) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 L 0.05 C Shift Assignments>> C :: 176.611 CA :: 46.771 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.777 HA2 :: 3.896 HA3 :: 3.896 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.407 Ave N Shift Values>> N :: 109.67(3.87) 1.V22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.495 CA :: 64.469 CB :: 32.027 CG1 :: 22.053 CG2 :: 21.845 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 :: 7.412 HA :: 3.921 HB :: 2.313 HG11 :: 1.033 HG12 :: 1.033 HG13 :: 1.033 HG21 :: 1.129 HG22 :: 1.129 HG23 :: 1.129 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 :: 119.562 Ave N Shift Values>> N :: 121.14(4.54) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 A 0.11 G 0.1 R 0.09 HN Overlap>> 1.H69 1.H69 C Shift Assignments>> C :: 175.830 CA :: 54.572 CB :: 43.262 CG :: 26.346 CD1 :: 26.090 CD2 :: 22.460 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 :: 7.563 HA :: 4.250 HB2 :: 1.548 HB3 :: 1.606 HG :: 1.565 HD11 :: 0.680 HD12 :: 0.680 HD13 :: 0.680 HD21 :: 0.738 HD22 :: 0.738 HD23 :: 0.738 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.682 Ave N Shift Values>> N :: 121.86(3.9) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.89 H 0.1 C Shift Assignments>> C :: 175.008 CA :: 59.235 CB :: 34.815 CD1 :: 133.291 CD2 :: 133.334 CE1 :: 118.322 CE2 :: 118.314 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.619 HA :: 4.091 HB2 :: 3.207 HB3 :: 3.207 HD1 :: 7.118 HD2 :: 7.118 HE1 :: 6.874 HE2 :: 6.874 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.055 Ave N Shift Values>> N :: 120.52(4.2) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 L 0.31 A 0.03 C Shift Assignments>> C :: 176.540 CA :: 52.945 CB :: 45.965 CG :: 26.148 CD1 :: 25.438 CD2 :: 23.792 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 :: 8.173 HA :: 4.682 HB2 :: 1.280 HB3 :: 1.494 HG :: 1.622 HD11 :: 0.836 HD12 :: 0.836 HD13 :: 0.836 HD21 :: 0.855 HD22 :: 0.855 HD23 :: 0.855 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.985 Ave N Shift Values>> N :: 121.86(3.9) 1.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.65 K 0.18 Q 0.11 I 0.03 C Shift Assignments>> CA :: 54.605 CB :: 29.220 CG :: 36.313 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 :: 8.317 HA :: 4.519 HB2 :: 1.813 HB3 :: 2.146 HG2 :: 2.364 HG3 :: 2.364 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 :: 122.432 Ave N Shift Values>> N :: 120.67(3.48) 1.P27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.635 CA :: 65.690 CB :: 31.653 CG :: 27.808 CD :: 50.476 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.960 HB2 :: 2.040 HB3 :: 2.185 HG2 :: 1.961 HG3 :: 2.183 HD2 :: 3.850 HD3 :: 3.891 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.D28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 N 0.21 F 0.18 Y 0.17 L 0.12 I 0.01 C Shift Assignments>> C :: 176.728 CA :: 55.136 CB :: 39.625 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 :: 8.410 HA :: 4.465 HB2 :: 2.672 HB3 :: 2.730 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 :: 113.689 Ave N Shift Values>> N :: 120.65(3.86) 1.R29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.82 K 0.09 G 0.07 C Shift Assignments>> C :: 175.640 CA :: 55.038 CB :: 30.445 CG :: 27.035 CD :: 43.021 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 :: 7.896 HA :: 4.374 HB2 :: 1.823 HB3 :: 2.079 HG2 :: 1.585 HG3 :: 1.712 HD2 :: 3.198 HD3 :: 3.198 HE :: 7.274 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 :: 117.229 NE :: 84.911 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.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.74 R 0.2 G 0.05 C Shift Assignments>> C :: 174.667 CA :: 54.724 CB :: 42.881 CG :: 27.339 CD1 :: 25.927 CD2 :: 25.070 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 :: 7.316 HA :: 4.173 HB2 :: 1.387 HB3 :: 1.729 HG :: 1.486 HD11 :: 0.749 HD12 :: 0.749 HD13 :: 0.749 HD21 :: 0.728 HD22 :: 0.728 HD23 :: 0.728 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 :: 122.030 Ave N Shift Values>> N :: 121.86(3.9) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.41 N 0.26 L 0.18 K 0.04 F 0.03 Y 0.02 G 0.01 R 0.01 C Shift Assignments>> CA :: 50.333 CB :: 41.495 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 :: 8.190 HA :: 4.961 HB2 :: 2.552 HB3 :: 2.961 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 :: 127.866 Ave N Shift Values>> N :: 120.65(3.86) 1.P32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 175.562 CA :: 63.413 CB :: 32.565 CG :: 27.172 CD :: 50.694 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 :: 4.070 HB2 :: 2.014 HB3 :: 2.077 HG2 :: 1.980 HG3 :: 1.980 HD2 :: 3.951 HD3 :: 4.122 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.E33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.59 K 0.2 Q 0.15 I 0.03 C Shift Assignments>> C :: 177.386 CA :: 55.390 CB :: 29.264 CG :: 36.042 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 :: 8.146 HA :: 4.351 HB2 :: 1.864 HB3 :: 2.217 HG2 :: 2.072 HG3 :: 2.314 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 :: 115.146 Ave N Shift Values>> N :: 120.67(3.48) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.74 Q 0.13 K 0.09 I 0.01 C Shift Assignments>> C :: 174.546 CA :: 55.199 CB :: 30.544 CG :: 36.111 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 :: 7.411 HA :: 4.368 HB2 :: 1.937 HB3 :: 1.937 HG2 :: 2.262 HG3 :: 2.478 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.440 Ave N Shift Values>> N :: 120.67(3.48) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.564 CA :: 60.540 CB :: 70.555 CG2 :: 22.024 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 :: 8.489 HA :: 4.565 HB :: 4.857 HG21 :: 1.308 HG22 :: 1.308 HG23 :: 1.308 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 :: 107.759 Ave N Shift Values>> N :: 115.42(4.75) 1.F36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 177.923 CA :: 62.600 CB :: 38.036 CD1 :: 130.975 CD2 :: 130.950 CE1 :: 131.886 CE2 :: 131.799 CZ :: 128.413 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 :: 8.103 HA :: 4.008 HB2 :: 2.957 HB3 :: 2.957 HD1 :: 7.031 HD2 :: 7.031 HE1 :: 7.301 HE2 :: 7.301 HZ :: 6.675 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 :: 117.601 Ave N Shift Values>> N :: 120.45(4.18) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.95 R 0.03 G 0.01 C Shift Assignments>> C :: 180.891 CA :: 58.444 CB :: 41.936 CG :: 27.282 CD1 :: 24.617 CD2 :: 24.104 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 :: 8.110 HA :: 4.152 HB2 :: 1.642 HB3 :: 1.706 HG :: 1.676 HD11 :: 0.986 HD12 :: 0.986 HD13 :: 0.986 HD21 :: 0.938 HD22 :: 0.938 HD23 :: 0.938 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 :: 117.111 Ave N Shift Values>> N :: 121.86(3.9) 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.478 CA :: 66.405 CB :: 68.244 CG2 :: 22.400 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 :: 8.147 HA :: 3.866 HB :: 4.340 HG21 :: 1.200 HG22 :: 1.200 HG23 :: 1.200 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 :: 120.415 Ave N Shift Values>> N :: 115.42(4.75) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.75 R 0.15 G 0.05 A 0.02 C Shift Assignments>> C :: 175.983 CA :: 56.317 CB :: 42.911 CG :: 26.388 CD1 :: 26.332 CD2 :: 22.968 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 :: 8.119 HA :: 4.057 HB2 :: 1.372 HB3 :: 1.890 HG :: 1.597 HD11 :: 0.477 HD12 :: 0.477 HD13 :: 0.477 HD21 :: 0.828 HD22 :: 0.828 HD23 :: 0.828 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 :: 120.852 Ave N Shift Values>> N :: 121.86(3.9) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.15 R 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.740 CA :: 44.975 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.554 HA2 :: 3.672 HA3 :: 4.270 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.648 Ave N Shift Values>> N :: 109.67(3.87) 1.V41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 173.815 CA :: 63.609 CB :: 30.610 CG1 :: 21.213 CG2 :: 23.266 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 :: 8.112 HA :: 3.621 HB :: 2.021 HG11 :: 0.609 HG12 :: 0.609 HG13 :: 0.609 HG21 :: 0.862 HG22 :: 0.862 HG23 :: 0.862 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 :: 121.128 Ave N Shift Values>> N :: 121.14(4.54) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 L 0.23 N 0.17 K 0.08 F 0.05 Y 0.03 R 0.02 C Shift Assignments>> C :: 176.939 CA :: 52.409 CB :: 41.461 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 :: 7.102 HA :: 4.731 HB2 :: 2.716 HB3 :: 3.233 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 :: 128.480 Ave N Shift Values>> N :: 120.65(3.86) 1.S43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.83 T 0.16 C Shift Assignments>> C :: 175.360 CA :: 60.413 CB :: 65.927 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.817 HA :: 4.287 HB2 :: 4.159 HB3 :: 4.212 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 :: 113.155 Ave N Shift Values>> N :: 116.28(3.52) 1.I44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 178.903 CA :: 64.301 CB :: 37.696 CG1 :: 28.636 CG2 :: 17.380 CD1 :: 12.482 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 :: 7.611 HA :: 3.877 HB :: 2.122 HG12 :: 1.220 HG13 :: 1.627 HG21 :: 0.957 HG22 :: 0.957 HG23 :: 0.957 HD11 :: 0.905 HD12 :: 0.905 HD13 :: 0.905 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 :: 123.258 Ave N Shift Values>> N :: 121.46(4.28) 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.75 R 0.21 G 0.02 C Shift Assignments>> C :: 179.801 CA :: 57.506 CB :: 42.439 CG :: 27.278 CD1 :: 25.908 CD2 :: 23.235 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 :: 8.875 HA :: 4.144 HB2 :: 1.290 HB3 :: 1.730 HG :: 1.934 HD11 :: 1.009 HD12 :: 1.009 HD13 :: 1.009 HD21 :: 0.919 HD22 :: 0.919 HD23 :: 0.919 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 :: 122.424 Ave N Shift Values>> N :: 121.86(3.9) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 P 0.1 A 0.06 L 0.03 N 0.02 C Shift Assignments>> C :: 175.285 CA :: 47.766 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.731 HA2 :: 3.359 HA3 :: 3.700 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.343 Ave N Shift Values>> N :: 109.67(3.87) 1.V47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 178.870 CA :: 66.849 CB :: 31.929 CG1 :: 21.325 CG2 :: 23.096 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 :: 7.326 HA :: 3.643 HB :: 2.262 HG11 :: 1.005 HG12 :: 1.005 HG13 :: 1.005 HG21 :: 1.150 HG22 :: 1.150 HG23 :: 1.150 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 :: 120.962 Ave N Shift Values>> N :: 121.14(4.54) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 K 0.17 Q 0.14 I 0.14 C Shift Assignments>> C :: 179.682 CA :: 59.227 CB :: 29.706 CG :: 35.603 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 :: 7.427 HA :: 4.130 HB2 :: 2.229 HB3 :: 2.229 HG2 :: 2.313 HG3 :: 2.515 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 :: 120.882 Ave N Shift Values>> N :: 120.67(3.48) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 176.142 CA :: 59.881 CB :: 39.012 CD1 :: 131.127 CD2 :: 131.154 CE1 :: 131.341 CE2 :: 131.439 CZ :: 128.764 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 :: 8.763 HA :: 4.404 HB2 :: 3.058 HB3 :: 3.109 HD1 :: 6.777 HD2 :: 6.777 HE1 :: 6.697 HE2 :: 6.697 HZ :: 7.003 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.515 Ave N Shift Values>> N :: 120.45(4.18) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.192 CA :: 67.259 CB :: 31.120 CG1 :: 22.291 CG2 :: 23.525 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 :: 8.492 HA :: 3.079 HB :: 2.060 HG11 :: 0.778 HG12 :: 0.778 HG13 :: 0.778 HG21 :: 0.923 HG22 :: 0.923 HG23 :: 0.923 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 :: 118.167 Ave N Shift Values>> N :: 121.14(4.54) 1.A51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 I 0.12 C Shift Assignments>> C :: 180.706 CA :: 55.296 CB :: 17.612 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.923 HA :: 4.199 HB1 :: 1.512 HB2 :: 1.512 HB3 :: 1.512 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.538 Ave N Shift Values>> N :: 123.23(3.54) 1.A52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 I 0.07 C Shift Assignments>> C :: 181.001 CA :: 54.935 CB :: 17.875 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.712 HA :: 4.170 HB1 :: 1.606 HB2 :: 1.606 HB3 :: 1.606 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.211 Ave N Shift Values>> N :: 123.23(3.54) 1.V53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.173 CA :: 67.062 CB :: 31.471 CG1 :: 21.849 CG2 :: 23.904 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 :: 8.268 HA :: 3.460 HB :: 1.985 HG11 :: 0.967 HG12 :: 0.967 HG13 :: 0.967 HG21 :: 0.534 HG22 :: 0.534 HG23 :: 0.534 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 :: 120.635 Ave N Shift Values>> N :: 121.14(4.54) 1.N54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.38 D 0.18 Y 0.16 F 0.15 L 0.06 E 0.01 I 0.01 C Shift Assignments>> C :: 177.291 CA :: 54.646 CB :: 38.700 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 :: 8.455 HA :: 5.127 HB2 :: 2.702 HB3 :: 2.819 HD21 :: 7.720 HD22 :: 7.043 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 :: 117.032 ND2 :: 110.827 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 HN Overlap>> 1.L83 1.L83 C Shift Assignments>> C :: 178.313 CA :: 53.349 CB :: 18.276 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.526 HA :: 4.246 HB1 :: 1.454 HB2 :: 1.454 HB3 :: 1.454 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.485 Ave N Shift Values>> N :: 123.23(3.54) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 L 0.05 C Shift Assignments>> C :: 177.294 CA :: 53.654 CB :: 20.097 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.352 HA :: 4.036 HB1 :: 1.098 HB2 :: 1.098 HB3 :: 1.098 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.608 Ave N Shift Values>> N :: 123.23(3.54) 1.Y57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 54.518 CB :: 41.521 CD1 :: 133.613 CD2 :: 133.638 CE1 :: 117.545 CE2 :: 117.535 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 :: 8.567 HA :: 4.993 HB2 :: 2.717 HB3 :: 2.717 HD1 :: 7.039 HD2 :: 7.039 HE1 :: 6.571 HE2 :: 6.571 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 :: 116.150 Ave N Shift Values>> N :: 120.52(4.2) 1.P58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.98 C Shift Assignments>> C :: 176.620 CA :: 62.612 CB :: 28.063 CG :: 27.593 CD :: 50.340 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 :: 5.020 HB2 :: 1.875 HB3 :: 2.368 HG2 :: 1.875 HG3 :: 2.102 HD2 :: 3.647 HD3 :: 3.647 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.V59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.475 CA :: 61.002 CB :: 33.163 CG1 :: 22.381 CG2 :: 19.444 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 :: 8.699 HA :: 4.359 HB :: 2.088 HG11 :: 0.753 HG12 :: 0.753 HG13 :: 0.753 HG21 :: 0.879 HG22 :: 0.879 HG23 :: 0.879 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 :: 116.665 Ave N Shift Values>> N :: 121.14(4.54) 1.G60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 P 0.06 A 0.05 L 0.04 N 0.01 C Shift Assignments>> C :: 175.972 CA :: 47.655 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.589 HA2 :: 3.674 HA3 :: 3.713 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.492 Ave N Shift Values>> N :: 109.67(3.87) 1.V61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.785 CA :: 62.001 CB :: 32.856 CG1 :: 21.442 CG2 :: 21.387 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 :: 8.997 HA :: 4.209 HB :: 2.088 HG11 :: 0.964 HG12 :: 0.964 HG13 :: 0.964 HG21 :: 1.051 HG22 :: 1.051 HG23 :: 1.051 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 :: 119.282 Ave N Shift Values>> N :: 121.14(4.54) 1.K62 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Anomalous PRTL>> K 0.7 R 0.26 G 0.02 C Shift Assignments>> C :: 177.867 CA :: 54.620 CB :: 35.116 CG :: 25.248 CD :: 28.910 CE :: 42.330 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 :: 8.545 HA :: 4.666 HB2 :: 1.823 HB3 :: 2.115 HG2 :: 1.511 HG3 :: 1.608 HD2 :: 1.711 HD3 :: 1.711 HE2 :: 3.038 HE3 :: 3.038 HZ1 :: 6.934(U) HZ2 :: 6.934(U) HZ3 :: 6.934(U) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.598 NZ :: 27.636(A) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 I 0.14 V 0.01 C Shift Assignments>> C :: 179.143 CA :: 55.534 CB :: 17.951 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.056 HA :: 3.979 HB1 :: 1.451 HB2 :: 1.451 HB3 :: 1.451 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.881 Ave N Shift Values>> N :: 123.23(3.54) 1.T64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.714 CA :: 63.754 CB :: 68.171 CG2 :: 22.689 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 :: 7.324 HA :: 3.971 HB :: 4.431 HG21 :: 1.322 HG22 :: 1.322 HG23 :: 1.322 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 :: 106.322 Ave N Shift Values>> N :: 115.42(4.75) 1.A65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 I 0.02 L 0.02 V 0.01 C Shift Assignments>> C :: 178.961 CA :: 54.961 CB :: 19.238 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.322 HA :: 4.395 HB1 :: 1.715 HB2 :: 1.715 HB3 :: 1.715 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.872 Ave N Shift Values>> N :: 123.23(3.54) 1.L66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.96 A 0.02 C Shift Assignments>> C :: 177.525 CA :: 56.979 CB :: 40.529 CG :: 27.299 CD1 :: 25.341 CD2 :: 22.670 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 :: 7.477 HA :: 3.997 HB2 :: 0.965 HB3 :: 1.381 HG :: 1.174 HD11 :: 0.500 HD12 :: 0.500 HD13 :: 0.500 HD21 :: -0.257(S) HD22 :: -0.257(S) HD23 :: -0.257(S) 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 :: 114.957 Ave N Shift Values>> N :: 121.86(3.9) 1.Y67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 177.304 CA :: 59.019 CB :: 38.123 CD1 :: 133.112 CD2 :: 133.115 CE1 :: 118.276 CE2 :: 118.276 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.286 HA :: 4.428 HB2 :: 3.012 HB3 :: 3.149 HD1 :: 7.147 HD2 :: 7.147 HE1 :: 6.805 HE2 :: 6.805 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 :: 116.068 Ave N Shift Values>> N :: 120.52(4.2) 1.D68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.22 F 0.16 K 0.14 Y 0.13 N 0.05 R 0.01 I 0.01 C Shift Assignments>> C :: 175.898 CA :: 55.807 CB :: 41.048 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 :: 7.425 HA :: 4.233 HB2 :: 2.087 HB3 :: 2.192 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 :: 117.482 Ave N Shift Values>> N :: 120.65(3.86) 1.H69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.99 HN Overlap>> 1.L23 1.L23 C Shift Assignments>> CA :: 52.228 CB :: 28.833 CD2 :: 121.015 CE1 :: 137.863 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 :: 7.505 HA :: 5.107 HB2 :: 2.558 HB3 :: 3.576 HD2 :: 6.717 HE1 :: 7.995 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 :: 116.609 ND1 :: 205.881 NE2 :: 176.712 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.P70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.553 CA :: 66.640 CB :: 32.368 CG :: 26.757 CD :: 50.189 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 :: 5.198 HB2 :: 2.251 HB3 :: 2.425 HG2 :: 1.866 HG3 :: 2.036 HD2 :: 3.354 HD3 :: 3.623 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.T71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 A 0.15 C Shift Assignments>> CA :: 57.119 CB :: 70.234 CG2 :: 21.597 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 :: 7.332 HA :: 4.431 HB :: 4.356 HG21 :: 0.850 HG22 :: 0.850 HG23 :: 0.850 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 :: 111.113 Ave N Shift Values>> N :: 115.42(4.75) 1.P72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.036 CA :: 66.285 CB :: 30.991 CG :: 28.013 CD :: 50.568 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 :: 4.079 HB2 :: 1.999 HB3 :: 1.999 HG2 :: 1.246 HG3 :: 1.616 HD2 :: 2.613 HD3 :: 4.023 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.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 I 0.07 V 0.02 L 0.01 C Shift Assignments>> C :: 180.583 CA :: 55.389 CB :: 18.785 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.684 HA :: 4.111 HB1 :: 1.251 HB2 :: 1.251 HB3 :: 1.251 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.745 Ave N Shift Values>> N :: 123.23(3.54) 1.A74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 I 0.05 C Shift Assignments>> C :: 181.180 CA :: 54.805 CB :: 18.253 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.445 HA :: 4.157 HB1 :: 1.616 HB2 :: 1.616 HB3 :: 1.616 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.527 Ave N Shift Values>> N :: 123.23(3.54) 1.F75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 177.181 CA :: 62.193 CB :: 40.236 CD1 :: 131.424 CD2 :: 131.414 CE1 :: 131.424 CE2 :: 131.380 CZ :: 128.595 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 :: 9.469 HA :: 4.083 HB2 :: 3.529 HB3 :: 3.983 HD1 :: 7.413 HD2 :: 7.413 HE1 :: 7.122 HE2 :: 7.122 HZ :: 6.934 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 :: 122.908 Ave N Shift Values>> N :: 120.45(4.18) 1.A76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 I 0.14 V 0.01 C Shift Assignments>> C :: 179.241 CA :: 55.612 CB :: 18.153 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.245 HA :: 3.893 HB1 :: 1.573 HB2 :: 1.573 HB3 :: 1.573 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.107 Ave N Shift Values>> N :: 123.23(3.54) 1.R77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.75 G 0.16 K 0.07 C Shift Assignments>> C :: 177.901 CA :: 59.584 CB :: 29.799 CG :: 27.911 CD :: 43.431 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 :: 7.686 HA :: 4.016 HB2 :: 1.931 HB3 :: 1.931 HG2 :: 1.558 HG3 :: 1.768 HD2 :: 3.194 HD3 :: 3.261 HE :: 7.397 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 :: 117.941 NE :: 84.449 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.H78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.99 C Shift Assignments>> C :: 177.873 CA :: 58.829 CB :: 27.757 CD2 :: 121.237 CE1 :: 139.247 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 :: 7.593 HA :: 4.256 HB2 :: 2.066 HB3 :: 2.950 HD2 :: 6.048 HE1 :: 7.874 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 :: 118.697 ND1 :: 191.790 NE2 :: 204.565 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.239 CA :: 63.462 CB :: 35.690 CG1 :: 26.985 CG2 :: 17.113 CD1 :: 11.463 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 :: 7.936 HA :: 3.096 HB :: 1.781 HG12 :: 0.919 HG13 :: 0.995 HG21 :: 0.253 HG22 :: 0.253 HG23 :: 0.253 HD11 :: 0.311 HD12 :: 0.311 HD13 :: 0.311 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 :: 120.319 Ave N Shift Values>> N :: 121.46(4.28) 1.A80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 I 0.14 V 0.01 HN Overlap>> 1.I11 1.I11 C Shift Assignments>> C :: 180.043 CA :: 55.568 CB :: 18.062 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.044 HA :: 3.697 HB1 :: 1.370 HB2 :: 1.370 HB3 :: 1.370 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.568 Ave N Shift Values>> N :: 123.23(3.54) 1.E81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.6 I 0.24 K 0.1 Q 0.04 C Shift Assignments>> C :: 179.544 CA :: 58.815 CB :: 29.495 CG :: 36.508 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 :: 8.210 HA :: 4.014 HB2 :: 1.998 HB3 :: 2.056 HG2 :: 2.252 HG3 :: 2.415 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 :: 117.362 Ave N Shift Values>> N :: 120.67(3.48) 1.S82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.977 CA :: 61.036 CB :: 63.048 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.749 HA :: 4.178 HB2 :: 3.681 HB3 :: 3.732 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.951 Ave N Shift Values>> N :: 116.28(3.52) 1.L83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.81 R 0.09 G 0.04 A 0.03 HN Overlap>> 1.A55 1.A55 C Shift Assignments>> C :: 177.620 CA :: 55.331 CB :: 42.775 CG :: 26.172 CD1 :: 26.117 CD2 :: 23.167 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 :: 7.513 HA :: 4.174 HB2 :: 1.543 HB3 :: 1.543 HG :: 1.546 HD11 :: 0.622 HD12 :: 0.622 HD13 :: 0.622 HD21 :: 0.753 HD22 :: 0.753 HD23 :: 0.753 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 :: 120.588 Ave N Shift Values>> N :: 121.86(3.9) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 L 0.3 G 0.09 D 0.06 F 0.05 Y 0.03 K 0.02 C Shift Assignments>> C :: 173.290 CA :: 43.510 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.779 HA2 :: 3.906 HA3 :: 3.906 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.334 Ave N Shift Values>> N :: 109.67(3.87) 1.A85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 L 0.04 C Shift Assignments>> CA :: 53.601 CB :: 20.087 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.793 HA :: 4.109 HB1 :: 1.256 HB2 :: 1.256 HB3 :: 1.256 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.734 Ave N Shift Values>> N :: 123.23(3.54) 2.PNS1 Overall Status: Residue type PNS not supported. ########################################################################### Overall Results: #Consistent: 83 #Clerical: 0 #Suspicious: 1 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 85 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 85 #Suspicious: 0 C Shift Results: #Consistent: 363 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 581 #Duplicate: 0 #Unknown: 3 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 88 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.K62 HZ1 = 6.934(U) 1.K62 HZ2 = 6.934(U) 1.K62 HZ3 = 6.934(U) 1.K62 NZ = 27.636(A), Expected = 33.81, Std = 2.8100, ChiSquare = 2.8010e-02 1.L66 HD21 = -0.257(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6541e-04 1.L66 HD22 = -0.257(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6541e-04 1.L66 HD23 = -0.257(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.6541e-04