============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 1.897 19.568 24.603 -99.200 -91.000 TRP 5 1.040 -2.753 22.846 19.239 -99.200 -91.000 TRP6 5 1.020 -3.083 21.029 20.686 -99.200 -91.000 HIS 18 0.900 3.239 36.631 10.808 -99.200 -91.000 TRP 21 1.040 -5.448 31.956 13.747 -99.200 -91.000 TRP6 21 1.020 -4.450 29.878 13.296 -99.200 -91.000 HIS 22 0.900 -6.127 40.158 15.157 -99.200 -91.000 HIS 28 0.900 -10.941 39.245 23.557 -99.200 -91.000 TYR 29 0.840 -10.653 28.812 25.605 -99.200 -91.000 PHE 30 1.000 -1.820 32.317 24.708 -99.200 -91.000 TYR 46 0.840 8.671 36.762 26.979 -99.200 -91.000 PHE 49 1.000 3.144 35.160 23.888 -99.200 -91.000 HIS 64 0.900 18.784 24.950 23.811 -99.200 -91.000 TYR 68 0.840 15.560 36.002 25.677 -99.200 -91.000 HIS 77 0.900 19.423 29.500 30.333 -99.200 -91.000 PHE 83 1.000 7.876 18.780 33.939 -99.200 -91.000 TYR 85 0.840 8.862 29.249 38.842 -99.200 -91.000 HIS 89 0.900 6.030 29.484 42.761 -99.200 -91.000 PHE 103 1.000 2.443 23.503 21.588 -99.200 -91.000 PHE 106 1.000 7.881 21.458 29.004 -99.200 -91.000 PHE 122 1.000 -6.790 31.104 8.227 -99.200 -91.000 TRP 133 1.040 -4.811 13.968 17.596 -99.200 -91.000 TRP6 133 1.020 -5.577 15.837 18.809 -99.200 -91.000 PHE 136 1.000 -3.734 13.017 25.218 -99.200 -91.000 HIS 153 0.900 -13.344 30.443 17.598 -99.200 -91.000 TYR 155 0.840 -12.711 28.665 22.286 -99.200 -91.000 TRP 158 1.040 -9.435 16.431 22.193 -99.200 -91.000 TRP6 158 1.020 -9.740 14.444 20.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1disA1 THR 1 HA 0.08 0.11 0.34 -0.75 4.39 4.17 1disA1 THR 1 HB 0.16 0.17 0.07 -0.04 4.32 4.68 1disA1 THR 1 HG23 0.10 -0.04 -0.22 -0.04 1.22 1.03 1disA1 ALA 2 H 0.09 0.59 0.33 -0.55 8.40 8.87 1disA1 ALA 2 HA 0.15 0.21 0.97 -0.75 4.34 4.91 1disA1 ALA 2 HB3 0.13 0.00 -0.02 -0.04 1.41 1.48 1disA1 PHE 3 H 0.30 0.56 0.34 -0.55 8.34 8.99 1disA1 PHE 3 HA 0.28 0.21 0.95 -0.75 4.62 5.31 1disA1 PHE 3 HB2 0.24 -0.03 0.19 -0.04 3.15 3.50 1disA1 PHE 3 HB3 0.09 -0.00 -0.07 -0.04 3.06 3.03 1disA1 PHE 3 HD2 -0.29 -0.00 -0.14 -0.04 7.28 6.81 1disA1 PHE 3 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 1disA1 PHE 3 HZ 0.12 0.09 -0.33 -0.04 7.32 7.17 1disA1 LEU 4 H 0.46 0.74 0.20 -0.55 8.37 9.23 1disA1 LEU 4 HA 0.37 0.20 0.92 -0.75 4.35 5.10 1disA1 LEU 4 HB2 0.19 -0.01 -0.07 -0.04 1.64 1.71 1disA1 LEU 4 HB3 0.28 -0.04 -0.02 -0.04 1.64 1.82 1disA1 LEU 4 HG 0.52 -0.03 -0.15 -0.04 1.64 1.93 1disA1 LEU 4 HD13 0.24 0.02 -0.01 -0.04 0.93 1.14 1disA1 LEU 4 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 1disA1 TRP 5 H 0.38 0.69 0.31 -0.55 7.97 8.81 1disA1 TRP 5 HA 0.30 0.12 0.45 -0.75 4.62 4.73 1disA1 TRP 5 HB2 0.20 -0.05 0.10 -0.04 3.23 3.44 1disA1 TRP 5 HB3 0.05 0.07 -0.27 -0.04 3.23 3.04 1disA1 TRP 5 HD1 0.11 0.05 -0.35 -0.04 7.22 6.99 1disA1 TRP 5 HE1 0.09 0.00 -0.14 -0.04 10.20 10.11 1disA1 TRP 5 HE3 0.03 0.01 -0.46 -0.04 7.59 7.12 1disA1 TRP 5 HZ2 0.23 0.01 -0.12 -0.04 7.44 7.53 1disA1 TRP 5 HZ3 -0.03 -0.01 -0.07 -0.04 7.13 6.99 1disA1 TRP 5 HH2 -0.44 0.00 -0.13 -0.04 7.19 6.58 1disA1 ALA 6 H 0.52 0.23 0.16 -0.55 8.40 8.76 1disA1 ALA 6 HA -0.03 0.15 0.76 -0.75 4.34 4.46 1disA1 ALA 6 HB3 0.24 0.00 0.02 -0.04 1.41 1.63 1disA1 GLN 7 H -0.03 0.75 0.34 -0.55 8.47 8.99 1disA1 GLN 7 HA 0.49 0.33 0.83 -0.75 4.36 5.26 1disA1 GLN 7 HB2 0.30 -0.13 -0.01 -0.04 2.15 2.27 1disA1 GLN 7 HB3 0.59 -0.05 -0.18 -0.04 2.02 2.34 1disA1 GLN 7 HG2 0.06 0.04 0.01 -0.04 2.40 2.47 1disA1 GLN 7 HG3 0.08 0.04 -0.07 -0.04 2.39 2.40 1disA1 GLN 7 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 1disA1 GLN 7 HE22 0.14 -0.00 -0.07 -0.04 7.69 7.71 1disA1 ASP 8 H 0.27 0.44 0.28 -0.55 8.40 8.85 1disA1 ASP 8 HA -0.11 0.22 0.87 -0.75 4.63 4.86 1disA1 ASP 8 HB2 0.26 0.23 0.16 -0.04 2.71 3.32 1disA1 ASP 8 HB3 0.39 0.03 0.09 -0.04 2.70 3.17 1disA1 ARG 9 H 0.03 0.60 0.26 -0.55 8.46 8.80 1disA1 ARG 9 HA -0.01 0.08 0.44 -0.75 4.34 4.09 1disA1 ARG 9 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 1disA1 ARG 9 HB3 -0.02 0.24 0.07 -0.04 1.80 2.05 1disA1 ARG 9 HG2 0.02 -0.07 -0.03 -0.04 1.67 1.54 1disA1 ARG 9 HG3 0.01 -0.03 -0.16 -0.04 1.67 1.45 1disA1 ARG 9 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1disA1 ARG 9 HD3 -0.02 0.15 -0.08 -0.04 3.22 3.23 1disA1 ASP 10 H 0.07 0.03 -0.19 -0.55 8.40 7.76 1disA1 ASP 10 HA 0.04 0.18 0.51 -0.75 4.63 4.61 1disA1 ASP 10 HB2 0.08 -0.07 0.05 -0.04 2.71 2.72 1disA1 ASP 10 HB3 0.06 0.04 0.11 -0.04 2.70 2.87 1disA1 GLY 11 H 0.11 0.42 -0.44 -0.55 8.43 7.97 1disA1 GLY 11 HA2 0.21 0.08 0.28 -0.51 4.01 4.07 1disA1 GLY 11 HA3 0.15 0.16 0.76 -0.51 4.01 4.57 1disA1 LEU 12 H 0.18 -0.01 -0.09 -0.55 8.37 7.90 1disA1 LEU 12 HA 0.14 0.15 0.76 -0.75 4.35 4.64 1disA1 LEU 12 HB2 0.17 0.03 0.02 -0.04 1.64 1.82 1disA1 LEU 12 HB3 0.31 -0.09 0.04 -0.04 1.64 1.87 1disA1 LEU 12 HG 0.11 -0.02 -0.06 -0.04 1.64 1.63 1disA1 LEU 12 HD13 0.07 -0.03 -0.20 -0.04 0.93 0.73 1disA1 LEU 12 HD23 0.19 0.05 -0.44 -0.04 0.89 0.65 1disA1 ILE 13 H 0.12 0.56 0.41 -0.55 8.25 8.78 1disA1 ILE 13 HA 0.35 0.28 0.95 -0.75 4.18 5.00 1disA1 ILE 13 HB 0.22 0.05 0.05 -0.04 1.89 2.17 1disA1 ILE 13 HG12 0.08 -0.05 -0.56 -0.04 1.49 0.91 1disA1 ILE 13 HG13 0.05 -0.05 -0.29 -0.04 1.21 0.88 1disA1 ILE 13 HG23 0.32 0.04 -0.23 -0.04 0.93 1.02 1disA1 ILE 13 HD13 0.15 -0.04 -0.14 -0.04 0.88 0.81 1disA1 GLY 14 H -0.01 0.33 0.31 -0.55 8.43 8.51 1disA1 GLY 14 HA2 -0.26 0.32 0.89 -0.51 4.01 4.45 1disA1 GLY 14 HA3 -0.14 -0.04 0.28 -0.51 4.01 3.61 1disA1 LYS 15 H -0.31 0.97 0.30 -0.55 8.42 8.82 1disA1 LYS 15 HA -0.16 -0.14 0.82 -0.75 4.32 4.08 1disA1 LYS 15 HB2 -0.14 0.08 -0.01 -0.04 1.87 1.76 1disA1 LYS 15 HB3 -0.34 0.13 -0.13 -0.04 1.79 1.41 1disA1 LYS 15 HG2 -0.24 0.02 -0.30 -0.04 1.46 0.90 1disA1 LYS 15 HG3 -0.09 -0.12 -0.01 -0.04 1.46 1.20 1disA1 LYS 15 HD2 0.01 0.27 0.04 -0.04 1.69 1.97 1disA1 LYS 15 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 1disA1 LYS 15 HE2 0.06 0.01 -0.04 -0.04 2.99 2.99 1disA1 LYS 15 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.89 1disA1 ASP 16 H -0.17 0.12 0.11 -0.55 8.40 7.91 1disA1 ASP 16 HA -0.11 0.04 0.30 -0.75 4.63 4.11 1disA1 ASP 16 HB2 -0.22 0.12 -0.09 -0.04 2.71 2.48 1disA1 ASP 16 HB3 -0.01 0.06 0.16 -0.04 2.70 2.87 1disA1 GLY 17 H -0.17 -0.06 -0.36 -0.55 8.43 7.30 1disA1 GLY 17 HA2 -0.11 -0.10 0.23 -0.51 4.01 3.52 1disA1 GLY 17 HA3 -0.06 0.14 0.65 -0.51 4.01 4.24 1disA1 HIS 18 H -0.40 0.52 -0.16 -0.55 8.41 7.83 1disA1 HIS 18 HA -0.14 0.16 0.66 -0.75 4.63 4.55 1disA1 HIS 18 HB2 -0.12 -0.04 0.15 -0.04 3.26 3.21 1disA1 HIS 18 HB3 -0.10 0.08 -0.06 -0.04 3.20 3.08 1disA1 HIS 18 HD2 -0.07 0.08 -0.11 -0.04 6.97 6.84 1disA1 HIS 18 HE1 -0.06 -0.06 -0.09 -0.04 7.75 7.50 1disA1 LEU 19 H -0.07 0.17 0.17 -0.55 8.37 8.09 1disA1 LEU 19 HA -0.49 0.16 0.69 -0.75 4.35 3.96 1disA1 LEU 19 HB2 -0.28 0.05 0.19 -0.04 1.64 1.55 1disA1 LEU 19 HB3 -0.91 -0.04 0.07 -0.04 1.64 0.72 1disA1 LEU 19 HG -0.21 -0.01 0.09 -0.04 1.64 1.46 1disA1 LEU 19 HD13 -0.13 -0.02 0.03 -0.04 0.93 0.77 1disA1 LEU 19 HD23 -0.37 0.02 0.07 -0.04 0.89 0.57 1disA1 PRO 20 HA -0.17 0.12 0.42 -0.51 4.44 4.30 1disA1 PRO 20 HB2 -0.04 -0.03 -0.19 -0.04 2.28 1.97 1disA1 PRO 20 HB3 -0.01 0.19 -0.09 -0.04 2.02 2.07 1disA1 PRO 20 HG2 -0.24 0.02 -0.36 -0.04 2.03 1.40 1disA1 PRO 20 HG3 -0.25 -0.12 -0.37 -0.04 2.03 1.25 1disA1 PRO 20 HD2 -2.31 0.12 0.03 -0.04 3.68 1.48 1disA1 PRO 20 HD3 -0.72 0.31 0.10 -0.04 3.65 3.30 1disA1 TRP 21 H -0.97 0.15 -0.43 -0.55 7.97 6.18 1disA1 TRP 21 HA -0.20 0.15 0.57 -0.75 4.62 4.39 1disA1 TRP 21 HB2 -0.47 -0.02 -0.13 -0.04 3.23 2.57 1disA1 TRP 21 HB3 -1.50 0.04 -0.24 -0.04 3.23 1.49 1disA1 TRP 21 HD1 -0.18 -0.15 -0.43 -0.04 7.22 6.41 1disA1 TRP 21 HE1 -0.13 0.02 -0.11 -0.04 10.20 9.94 1disA1 TRP 21 HE3 -0.77 -0.03 -0.27 -0.04 7.59 6.48 1disA1 TRP 21 HZ2 -0.02 0.08 -0.15 -0.04 7.44 7.31 1disA1 TRP 21 HZ3 0.01 -0.05 -0.15 -0.04 7.13 6.89 1disA1 TRP 21 HH2 0.05 0.20 0.11 -0.04 7.19 7.51 1disA1 HIS 22 H 0.23 0.22 -0.00 -0.55 8.41 8.31 1disA1 HIS 22 HA 0.05 0.12 0.60 -0.75 4.63 4.63 1disA1 HIS 22 HB2 -0.00 0.09 -0.02 -0.04 3.26 3.28 1disA1 HIS 22 HB3 0.04 -0.01 0.13 -0.04 3.20 3.32 1disA1 HIS 22 HD2 0.02 -0.02 -0.03 -0.04 6.97 6.90 1disA1 HIS 22 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.70 1disA1 LEU 23 H 0.05 0.26 -0.10 -0.55 8.37 8.03 1disA1 LEU 23 HA -0.10 0.20 0.75 -0.75 4.35 4.44 1disA1 LEU 23 HB2 -0.10 0.05 -0.16 -0.04 1.64 1.38 1disA1 LEU 23 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 1disA1 LEU 23 HG -0.33 -0.31 -0.05 -0.04 1.64 0.91 1disA1 LEU 23 HD13 -0.11 0.02 0.02 -0.04 0.93 0.82 1disA1 LEU 23 HD23 -0.76 0.04 -0.06 -0.04 0.89 0.06 1disA1 PRO 24 HA -0.35 0.11 0.43 -0.51 4.44 4.12 1disA1 PRO 24 HB2 -0.12 0.03 0.03 -0.04 2.28 2.18 1disA1 PRO 24 HB3 -0.26 0.09 0.06 -0.04 2.02 1.87 1disA1 PRO 24 HG2 -0.10 0.08 0.03 -0.04 2.03 2.00 1disA1 PRO 24 HG3 -0.46 0.07 -0.01 -0.04 2.03 1.60 1disA1 PRO 24 HD2 -0.14 0.12 0.13 -0.04 3.68 3.75 1disA1 PRO 24 HD3 -0.51 0.16 -0.31 -0.04 3.65 2.96 1disA1 ASP 25 H -0.06 0.15 -0.14 -0.55 8.40 7.80 1disA1 ASP 25 HA 0.19 0.13 0.44 -0.75 4.63 4.63 1disA1 ASP 25 HB2 0.14 0.02 0.07 -0.04 2.71 2.90 1disA1 ASP 25 HB3 0.21 0.02 0.01 -0.04 2.70 2.91 1disA1 ASP 26 H -0.09 0.11 -0.26 -0.55 8.40 7.61 1disA1 ASP 26 HA 0.27 0.12 0.45 -0.75 4.63 4.71 1disA1 ASP 26 HB2 -0.39 -0.00 0.02 -0.04 2.71 2.29 1disA1 ASP 26 HB3 -0.09 0.14 0.04 -0.04 2.70 2.76 1disA1 LEU 27 H -0.03 0.24 -0.22 -0.55 8.37 7.82 1disA1 LEU 27 HA 0.15 0.11 0.64 -0.75 4.35 4.49 1disA1 LEU 27 HB2 -0.11 0.03 0.10 -0.04 1.64 1.61 1disA1 LEU 27 HB3 0.00 0.04 0.03 -0.04 1.64 1.67 1disA1 LEU 27 HG -0.07 0.03 0.02 -0.04 1.64 1.58 1disA1 LEU 27 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 1disA1 LEU 27 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1disA1 HIS 28 H -0.03 0.32 -0.14 -0.55 8.41 8.02 1disA1 HIS 28 HA 0.08 0.09 0.64 -0.75 4.63 4.69 1disA1 HIS 28 HB2 0.11 0.12 0.12 -0.04 3.26 3.58 1disA1 HIS 28 HB3 0.08 -0.00 0.03 -0.04 3.20 3.26 1disA1 HIS 28 HD2 0.07 -0.06 -0.07 -0.04 6.97 6.86 1disA1 HIS 28 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 1disA1 TYR 29 H 0.31 0.23 -0.28 -0.55 8.29 8.00 1disA1 TYR 29 HA 0.01 0.05 0.55 -0.75 4.56 4.42 1disA1 TYR 29 HB2 -0.05 0.04 0.08 -0.04 3.06 3.10 1disA1 TYR 29 HB3 0.09 0.08 0.12 -0.04 2.98 3.23 1disA1 TYR 29 HD2 -0.14 0.03 -0.11 -0.04 7.15 6.90 1disA1 TYR 29 HE2 -0.16 0.02 -0.09 -0.04 6.85 6.57 1disA1 PHE 30 H 0.34 0.16 -0.29 -0.55 8.34 8.00 1disA1 PHE 30 HA 0.05 0.07 0.49 -0.75 4.62 4.47 1disA1 PHE 30 HB2 0.13 0.06 0.13 -0.04 3.15 3.43 1disA1 PHE 30 HB3 0.06 0.08 0.14 -0.04 3.06 3.29 1disA1 PHE 30 HD2 0.04 0.00 -0.09 -0.04 7.28 7.19 1disA1 PHE 30 HE2 -0.14 0.04 -0.05 -0.04 7.38 7.18 1disA1 PHE 30 HZ 0.27 -0.01 -0.06 -0.04 7.32 7.48 1disA1 ARG 31 H 0.18 0.37 -0.23 -0.55 8.46 8.23 1disA1 ARG 31 HA -0.05 0.08 0.34 -0.75 4.34 3.95 1disA1 ARG 31 HB2 0.10 0.06 0.14 -0.04 1.90 2.16 1disA1 ARG 31 HB3 0.07 0.17 0.09 -0.04 1.80 2.09 1disA1 ARG 31 HG2 -0.01 -0.00 -0.22 -0.04 1.67 1.40 1disA1 ARG 31 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 1disA1 ARG 31 HD2 0.07 -0.02 0.00 -0.04 3.22 3.23 1disA1 ARG 31 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1disA1 ALA 32 H -0.02 0.28 -0.28 -0.55 8.40 7.84 1disA1 ALA 32 HA -0.07 0.11 0.47 -0.75 4.34 4.10 1disA1 ALA 32 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 1disA1 GLN 33 H -0.22 0.40 -0.07 -0.55 8.47 8.03 1disA1 GLN 33 HA -0.22 0.07 0.65 -0.75 4.36 4.11 1disA1 GLN 33 HB2 -0.29 0.11 0.05 -0.04 2.15 1.98 1disA1 GLN 33 HB3 -0.22 -0.05 -0.00 -0.04 2.02 1.70 1disA1 GLN 33 HG2 -1.29 0.01 0.06 -0.04 2.40 1.14 1disA1 GLN 33 HG3 -1.00 -0.05 -0.03 -0.04 2.39 1.26 1disA1 GLN 33 HE21 -0.43 -0.02 -0.06 -0.04 6.97 6.41 1disA1 GLN 33 HE22 -0.18 -0.02 -0.03 -0.04 7.69 7.42 1disA1 THR 34 H -0.20 0.13 -0.58 -0.55 8.28 7.09 1disA1 THR 34 HA -0.13 0.11 0.42 -0.75 4.39 4.04 1disA1 THR 34 HB -0.20 -0.07 0.06 -0.04 4.32 4.07 1disA1 THR 34 HG23 -0.19 -0.03 -0.20 -0.04 1.22 0.76 1disA1 VAL 35 H -0.11 0.02 -0.14 -0.55 8.24 7.47 1disA1 VAL 35 HA -0.07 0.09 0.54 -0.75 4.13 3.94 1disA1 VAL 35 HB -0.04 -0.00 0.01 -0.04 2.12 2.05 1disA1 VAL 35 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.74 1disA1 VAL 35 HG23 -0.05 0.00 0.09 -0.04 0.95 0.96 1disA1 GLY 36 H -0.05 0.33 0.22 -0.55 8.43 8.38 1disA1 GLY 36 HA2 -0.03 0.02 0.46 -0.51 4.01 3.95 1disA1 GLY 36 HA3 -0.03 0.09 0.71 -0.51 4.01 4.26 1disA1 LYS 37 H -0.06 0.28 -0.24 -0.55 8.42 7.84 1disA1 LYS 37 HA -0.03 0.08 0.60 -0.75 4.32 4.22 1disA1 LYS 37 HB2 -0.07 -0.00 -0.10 -0.04 1.87 1.66 1disA1 LYS 37 HB3 -0.04 0.20 0.04 -0.04 1.79 1.95 1disA1 LYS 37 HG2 -0.03 -0.10 -0.09 -0.04 1.46 1.21 1disA1 LYS 37 HG3 -0.05 0.03 -0.34 -0.04 1.46 1.06 1disA1 LYS 37 HD2 -0.06 0.21 -0.02 -0.04 1.69 1.78 1disA1 LYS 37 HD3 -0.02 -0.08 -0.13 -0.04 1.68 1.40 1disA1 LYS 37 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1disA1 LYS 37 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.81 1disA1 ILE 38 H -0.03 0.70 0.21 -0.55 8.25 8.59 1disA1 ILE 38 HA -0.03 0.12 0.94 -0.75 4.18 4.45 1disA1 ILE 38 HB 0.00 0.01 0.11 -0.04 1.89 1.98 1disA1 ILE 38 HG12 0.09 -0.03 -0.05 -0.04 1.49 1.45 1disA1 ILE 38 HG13 -0.00 -0.02 -0.13 -0.04 1.21 1.01 1disA1 ILE 38 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 1disA1 ILE 38 HD13 0.06 0.03 -0.05 -0.04 0.88 0.88 1disA1 MET 39 H -0.06 0.70 0.30 -0.55 8.47 8.86 1disA1 MET 39 HA -0.07 0.19 0.83 -0.75 4.52 4.71 1disA1 MET 39 HB2 -0.12 0.05 0.00 -0.04 2.15 2.04 1disA1 MET 39 HB3 -0.07 0.03 0.17 -0.04 2.03 2.12 1disA1 MET 39 HG2 0.00 -0.06 -0.19 -0.04 2.63 2.35 1disA1 MET 39 HG3 -0.12 -0.01 -0.02 -0.04 2.56 2.36 1disA1 MET 39 HE3 0.09 -0.03 -0.11 -0.04 2.10 2.01 1disA1 VAL 40 H -0.09 0.75 0.50 -0.55 8.24 8.84 1disA1 VAL 40 HA -0.10 0.25 0.91 -0.75 4.13 4.44 1disA1 VAL 40 HB -0.30 -0.10 0.09 -0.04 2.12 1.77 1disA1 VAL 40 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 1disA1 VAL 40 HG23 -0.27 0.04 -0.15 -0.04 0.95 0.53 1disA1 VAL 41 H -0.06 0.73 0.40 -0.55 8.24 8.77 1disA1 VAL 41 HA -0.07 0.19 0.88 -0.75 4.13 4.38 1disA1 VAL 41 HB 0.03 -0.03 -0.07 -0.04 2.12 2.01 1disA1 VAL 41 HG13 0.35 0.02 -0.27 -0.04 0.97 1.04 1disA1 VAL 41 HG23 0.24 0.00 -0.14 -0.04 0.95 1.02 1disA1 GLY 42 H -0.14 0.66 0.37 -0.55 8.43 8.78 1disA1 GLY 42 HA2 -0.12 0.18 0.77 -0.51 4.01 4.33 1disA1 GLY 42 HA3 -0.13 -0.15 0.41 -0.51 4.01 3.63 1disA1 ARG 43 H -0.15 0.50 0.31 -0.55 8.46 8.57 1disA1 ARG 43 HA -0.13 0.11 0.32 -0.75 4.34 3.89 1disA1 ARG 43 HB2 -0.32 0.21 0.16 -0.04 1.90 1.91 1disA1 ARG 43 HB3 -0.20 -0.10 0.17 -0.04 1.80 1.63 1disA1 ARG 43 HG2 -0.63 0.06 0.00 -0.04 1.67 1.06 1disA1 ARG 43 HG3 -0.95 -0.02 -0.01 -0.04 1.67 0.65 1disA1 ARG 43 HD2 -0.11 0.01 -0.33 -0.04 3.22 2.75 1disA1 ARG 43 HD3 -0.14 0.06 -0.06 -0.04 3.22 3.03 1disA1 ARG 44 H -0.10 -0.01 -0.21 -0.55 8.46 7.59 1disA1 ARG 44 HA -0.06 0.17 0.55 -0.75 4.34 4.24 1disA1 ARG 44 HB2 -0.07 -0.01 0.10 -0.04 1.90 1.88 1disA1 ARG 44 HB3 -0.10 -0.12 0.10 -0.04 1.80 1.64 1disA1 ARG 44 HG2 -0.09 0.11 -0.12 -0.04 1.67 1.53 1disA1 ARG 44 HG3 -0.06 0.07 0.04 -0.04 1.67 1.69 1disA1 ARG 44 HD2 -0.08 -0.09 -0.01 -0.04 3.22 3.00 1disA1 ARG 44 HD3 -0.07 0.04 -0.01 -0.04 3.22 3.14 1disA1 THR 45 H -0.15 -0.05 -0.06 -0.55 8.28 7.48 1disA1 THR 45 HA -0.31 0.11 0.41 -0.75 4.39 3.85 1disA1 THR 45 HB -0.19 0.08 0.06 -0.04 4.32 4.24 1disA1 THR 45 HG23 -0.28 0.05 -0.20 -0.04 1.22 0.75 1disA1 TYR 46 H -0.07 0.39 -0.30 -0.55 8.29 7.76 1disA1 TYR 46 HA -0.27 0.08 0.46 -0.75 4.56 4.08 1disA1 TYR 46 HB2 -0.01 -0.03 -0.11 -0.04 3.06 2.87 1disA1 TYR 46 HB3 -0.02 0.04 0.00 -0.04 2.98 2.96 1disA1 TYR 46 HD2 0.23 0.01 -0.12 -0.04 7.15 7.23 1disA1 TYR 46 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.84 1disA1 GLU 47 H 0.00 0.34 -0.12 -0.55 8.60 8.28 1disA1 GLU 47 HA -0.06 0.05 0.39 -0.75 4.29 3.91 1disA1 GLU 47 HB2 -0.02 0.06 0.18 -0.04 2.09 2.27 1disA1 GLU 47 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 1disA1 GLU 47 HG2 0.18 -0.01 0.04 -0.04 2.34 2.51 1disA1 GLU 47 HG3 0.19 0.11 0.11 -0.04 2.34 2.70 1disA1 SER 48 H -0.20 0.29 -0.27 -0.55 8.46 7.73 1disA1 SER 48 HA -0.08 0.06 0.53 -0.75 4.49 4.25 1disA1 SER 48 HB2 -0.08 -0.09 0.22 -0.04 3.95 3.96 1disA1 SER 48 HB3 -0.10 0.01 0.14 -0.04 3.93 3.94 1disA1 PHE 49 H -0.25 0.30 -0.44 -0.55 8.34 7.39 1disA1 PHE 49 HA -0.05 -0.01 0.59 -0.75 4.62 4.40 1disA1 PHE 49 HB2 -0.19 0.13 0.12 -0.04 3.15 3.18 1disA1 PHE 49 HB3 -0.04 -0.03 0.05 -0.04 3.06 2.99 1disA1 PHE 49 HD2 -0.05 -0.02 0.04 -0.04 7.28 7.21 1disA1 PHE 49 HE2 0.06 -0.07 -0.09 -0.04 7.38 7.24 1disA1 PHE 49 HZ 0.32 -0.04 -0.13 -0.04 7.32 7.43 1disA1 PRO 50 HA 0.01 0.06 0.31 -0.51 4.44 4.31 1disA1 PRO 50 HB2 0.03 -0.04 0.08 -0.04 2.28 2.30 1disA1 PRO 50 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1disA1 PRO 50 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 1disA1 PRO 50 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 1disA1 PRO 50 HD2 0.11 0.04 0.21 -0.04 3.68 3.99 1disA1 PRO 50 HD3 0.10 0.24 0.30 -0.04 3.65 4.26 1disA1 LYS 51 H 0.02 0.07 -0.12 -0.55 8.42 7.83 1disA1 LYS 51 HA -0.01 0.10 0.67 -0.75 4.32 4.32 1disA1 LYS 51 HB2 0.00 -0.06 -0.00 -0.04 1.87 1.77 1disA1 LYS 51 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.66 1disA1 LYS 51 HG2 -0.00 0.27 -0.30 -0.04 1.46 1.39 1disA1 LYS 51 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1disA1 LYS 51 HD2 0.00 -0.07 -0.01 -0.04 1.69 1.57 1disA1 LYS 51 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.59 1disA1 LYS 51 HE2 0.00 0.19 -0.01 -0.04 2.99 3.13 1disA1 LYS 51 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.90 1disA1 ARG 52 H -0.02 0.18 -0.02 -0.55 8.46 8.05 1disA1 ARG 52 HA -0.18 0.07 0.68 -0.75 4.34 4.15 1disA1 ARG 52 HB2 -0.07 -0.03 0.06 -0.04 1.90 1.81 1disA1 ARG 52 HB3 -0.12 -0.06 -0.03 -0.04 1.80 1.54 1disA1 ARG 52 HG2 -0.65 -0.04 -0.08 -0.04 1.67 0.86 1disA1 ARG 52 HG3 -0.18 0.28 -0.34 -0.04 1.67 1.38 1disA1 ARG 52 HD2 -0.08 -0.16 -0.01 -0.04 3.22 2.92 1disA1 ARG 52 HD3 -0.14 0.02 0.07 -0.04 3.22 3.13 1disA1 PRO 53 HA 0.15 0.04 0.30 -0.51 4.44 4.42 1disA1 PRO 53 HB2 0.11 0.18 -0.16 -0.04 2.28 2.37 1disA1 PRO 53 HB3 0.28 -0.04 -0.04 -0.04 2.02 2.17 1disA1 PRO 53 HG2 0.05 -0.02 -0.05 -0.04 2.03 1.97 1disA1 PRO 53 HG3 0.08 0.02 -0.09 -0.04 2.03 1.99 1disA1 PRO 53 HD2 0.06 0.08 0.50 -0.04 3.68 4.28 1disA1 PRO 53 HD3 0.14 0.16 0.04 -0.04 3.65 3.95 1disA1 LEU 54 H 0.01 0.09 0.02 -0.55 8.37 7.95 1disA1 LEU 54 HA -0.03 0.08 0.61 -0.75 4.35 4.26 1disA1 LEU 54 HB2 -0.09 0.02 0.04 -0.04 1.64 1.57 1disA1 LEU 54 HB3 -0.15 0.01 0.07 -0.04 1.64 1.54 1disA1 LEU 54 HG -0.17 0.06 -0.08 -0.04 1.64 1.41 1disA1 LEU 54 HD13 -0.27 -0.01 -0.06 -0.04 0.93 0.55 1disA1 LEU 54 HD23 -0.44 -0.02 0.04 -0.04 0.89 0.43 1disA1 PRO 55 HA -0.01 0.12 0.09 -0.51 4.44 4.13 1disA1 PRO 55 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 1disA1 PRO 55 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 1disA1 PRO 55 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.98 1disA1 PRO 55 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 1disA1 PRO 55 HD2 -0.02 0.07 0.13 -0.04 3.68 3.81 1disA1 PRO 55 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 1disA1 GLU 56 H -0.02 0.12 0.12 -0.55 8.60 8.28 1disA1 GLU 56 HA -0.02 0.00 0.33 -0.75 4.29 3.85 1disA1 GLU 56 HB2 -0.03 0.17 -0.08 -0.04 2.09 2.11 1disA1 GLU 56 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.04 1disA1 GLU 56 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1disA1 GLU 56 HG3 -0.02 -0.08 -0.18 -0.04 2.34 2.03 1disA1 ARG 57 H -0.04 0.20 -0.39 -0.55 8.46 7.68 1disA1 ARG 57 HA -0.05 0.07 0.81 -0.75 4.34 4.41 1disA1 ARG 57 HB2 -0.08 0.10 0.13 -0.04 1.90 2.01 1disA1 ARG 57 HB3 -0.09 0.08 0.00 -0.04 1.80 1.75 1disA1 ARG 57 HG2 -0.07 0.05 -0.20 -0.04 1.67 1.41 1disA1 ARG 57 HG3 -0.08 -0.03 -0.32 -0.04 1.67 1.20 1disA1 ARG 57 HD2 -0.17 -0.12 -0.13 -0.04 3.22 2.76 1disA1 ARG 57 HD3 -0.20 0.02 -0.08 -0.04 3.22 2.92 1disA1 THR 58 H -0.05 0.65 0.24 -0.55 8.28 8.57 1disA1 THR 58 HA -0.05 0.13 0.90 -0.75 4.39 4.61 1disA1 THR 58 HB -0.03 -0.04 0.17 -0.04 4.32 4.38 1disA1 THR 58 HG23 -0.12 -0.00 -0.10 -0.04 1.22 0.96 1disA1 ASN 59 H -0.05 0.24 0.13 -0.55 8.53 8.30 1disA1 ASN 59 HA -0.03 0.26 0.90 -0.75 4.76 5.14 1disA1 ASN 59 HB2 0.06 0.01 0.11 -0.04 2.88 3.02 1disA1 ASN 59 HB3 0.03 -0.06 -0.08 -0.04 2.79 2.64 1disA1 ASN 59 HD21 0.02 0.02 -0.13 -0.04 7.03 6.90 1disA1 ASN 59 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.66 1disA1 VAL 60 H -0.09 0.85 0.35 -0.55 8.24 8.81 1disA1 VAL 60 HA -0.22 0.24 0.98 -0.75 4.13 4.38 1disA1 VAL 60 HB -0.14 -0.05 0.05 -0.04 2.12 1.94 1disA1 VAL 60 HG13 -0.17 -0.02 -0.15 -0.04 0.97 0.59 1disA1 VAL 60 HG23 -0.25 0.01 -0.16 -0.04 0.95 0.51 1disA1 VAL 61 H -0.22 0.75 0.26 -0.55 8.24 8.48 1disA1 VAL 61 HA -0.17 0.26 0.75 -0.75 4.13 4.22 1disA1 VAL 61 HB -0.25 -0.01 -0.03 -0.04 2.12 1.79 1disA1 VAL 61 HG13 -0.20 -0.02 -0.23 -0.04 0.97 0.49 1disA1 VAL 61 HG23 -0.87 0.02 -0.28 -0.04 0.95 -0.22 1disA1 LEU 62 H -0.14 0.58 0.33 -0.55 8.37 8.59 1disA1 LEU 62 HA -0.19 0.31 0.76 -0.75 4.35 4.48 1disA1 LEU 62 HB2 -0.09 -0.01 0.05 -0.04 1.64 1.55 1disA1 LEU 62 HB3 -0.15 -0.05 -0.11 -0.04 1.64 1.28 1disA1 LEU 62 HG -0.04 0.05 -0.23 -0.04 1.64 1.38 1disA1 LEU 62 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.80 1disA1 LEU 62 HD23 -0.11 0.04 -0.43 -0.04 0.89 0.34 1disA1 THR 63 H -0.23 0.72 0.33 -0.55 8.28 8.55 1disA1 THR 63 HA -0.21 -0.02 0.77 -0.75 4.39 4.18 1disA1 THR 63 HB -0.46 0.03 -0.23 -0.04 4.32 3.62 1disA1 THR 63 HG23 -0.06 0.10 -0.11 -0.04 1.22 1.11 1disA1 HIS 64 H 0.01 0.08 0.15 -0.55 8.41 8.10 1disA1 HIS 64 HA 0.07 0.25 0.76 -0.75 4.63 4.95 1disA1 HIS 64 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.28 1disA1 HIS 64 HB3 -0.01 0.03 0.16 -0.04 3.20 3.33 1disA1 HIS 64 HD2 -0.04 -0.05 0.03 -0.04 6.97 6.87 1disA1 HIS 64 HE1 -0.02 -0.00 0.03 -0.04 7.75 7.72 1disA1 GLN 65 H 0.06 -0.04 -0.24 -0.55 8.47 7.70 1disA1 GLN 65 HA 0.05 0.08 0.43 -0.75 4.36 4.18 1disA1 GLN 65 HB2 0.09 0.01 0.11 -0.04 2.15 2.33 1disA1 GLN 65 HB3 0.13 -0.01 0.02 -0.04 2.02 2.12 1disA1 GLN 65 HG2 0.05 0.05 -0.00 -0.04 2.40 2.46 1disA1 GLN 65 HG3 0.03 -0.08 0.01 -0.04 2.39 2.32 1disA1 GLN 65 HE21 -0.02 -0.07 0.01 -0.04 6.97 6.85 1disA1 GLN 65 HE22 0.15 0.07 -0.01 -0.04 7.69 7.86 1disA1 GLU 66 H -0.04 0.21 0.22 -0.55 8.60 8.45 1disA1 GLU 66 HA -0.52 0.10 0.34 -0.75 4.29 3.46 1disA1 GLU 66 HB2 -0.06 -0.06 0.09 -0.04 2.09 2.02 1disA1 GLU 66 HB3 -0.11 0.05 -0.00 -0.04 1.99 1.89 1disA1 GLU 66 HG2 -0.28 0.02 0.06 -0.04 2.34 2.11 1disA1 GLU 66 HG3 -0.13 0.04 0.13 -0.04 2.34 2.35 1disA1 ASP 67 H 0.04 -0.02 -0.29 -0.55 8.40 7.58 1disA1 ASP 67 HA 0.05 0.17 0.46 -0.75 4.63 4.55 1disA1 ASP 67 HB2 0.04 -0.05 -0.02 -0.04 2.71 2.65 1disA1 ASP 67 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 1disA1 TYR 68 H 0.22 0.29 -0.39 -0.55 8.29 7.86 1disA1 TYR 68 HA 0.03 -0.05 0.12 -0.75 4.56 3.90 1disA1 TYR 68 HB2 0.05 -0.11 0.05 -0.04 3.06 3.01 1disA1 TYR 68 HB3 0.04 0.10 -0.00 -0.04 2.98 3.08 1disA1 TYR 68 HD2 -0.01 -0.02 -0.19 -0.04 7.15 6.89 1disA1 TYR 68 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.67 1disA1 GLN 69 H -0.48 0.10 0.13 -0.55 8.47 7.68 1disA1 GLN 69 HA -0.11 0.16 0.72 -0.75 4.36 4.38 1disA1 GLN 69 HB2 -0.17 -0.03 0.13 -0.04 2.15 2.04 1disA1 GLN 69 HB3 -0.10 -0.03 -0.04 -0.04 2.02 1.81 1disA1 GLN 69 HG2 -0.06 0.16 -0.03 -0.04 2.40 2.44 1disA1 GLN 69 HG3 -0.05 -0.05 -0.00 -0.04 2.39 2.25 1disA1 GLN 69 HE21 0.00 0.29 -0.25 -0.04 6.97 6.98 1disA1 GLN 69 HE22 0.00 -0.05 -0.06 -0.04 7.69 7.54 1disA1 ALA 70 H -0.09 0.28 0.01 -0.55 8.40 8.05 1disA1 ALA 70 HA -0.02 0.13 0.49 -0.75 4.34 4.19 1disA1 ALA 70 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 1disA1 GLN 71 H -0.00 0.17 0.01 -0.55 8.47 8.10 1disA1 GLN 71 HA -0.01 0.05 0.53 -0.75 4.36 4.18 1disA1 GLN 71 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 1disA1 GLN 71 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 1disA1 GLN 71 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 1disA1 GLN 71 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.27 1disA1 GLN 71 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 1disA1 GLN 71 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 1disA1 GLY 72 H -0.00 0.14 0.20 -0.55 8.43 8.22 1disA1 GLY 72 HA2 0.00 -0.01 0.39 -0.51 4.01 3.89 1disA1 GLY 72 HA3 0.02 0.15 0.67 -0.51 4.01 4.34 1disA1 ALA 73 H -0.02 0.20 -0.49 -0.55 8.40 7.55 1disA1 ALA 73 HA -0.08 0.20 0.80 -0.75 4.34 4.51 1disA1 ALA 73 HB3 -0.19 -0.01 -0.12 -0.04 1.41 1.06 1disA1 VAL 74 H -0.19 0.75 0.35 -0.55 8.24 8.60 1disA1 VAL 74 HA -0.17 0.09 0.68 -0.75 4.13 3.97 1disA1 VAL 74 HB -0.41 -0.01 0.17 -0.04 2.12 1.83 1disA1 VAL 74 HG13 -0.60 -0.01 -0.11 -0.04 0.97 0.21 1disA1 VAL 74 HG23 -0.42 0.02 -0.05 -0.04 0.95 0.46 1disA1 VAL 75 H -0.13 0.25 0.18 -0.55 8.24 7.99 1disA1 VAL 75 HA -0.18 0.17 0.66 -0.75 4.13 4.03 1disA1 VAL 75 HB -0.05 0.01 0.14 -0.04 2.12 2.18 1disA1 VAL 75 HG13 0.01 0.04 -0.14 -0.04 0.97 0.83 1disA1 VAL 75 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.76 1disA1 VAL 76 H -0.27 0.63 0.37 -0.55 8.24 8.43 1disA1 VAL 76 HA -0.39 0.16 0.76 -0.75 4.13 3.90 1disA1 VAL 76 HB -0.10 -0.20 0.05 -0.04 2.12 1.83 1disA1 VAL 76 HG13 -0.09 0.05 -0.26 -0.04 0.97 0.62 1disA1 VAL 76 HG23 -0.12 0.01 -0.24 -0.04 0.95 0.56 1disA1 HIS 77 H -0.15 0.12 0.18 -0.55 8.41 8.01 1disA1 HIS 77 HA -0.14 0.35 0.83 -0.75 4.63 4.92 1disA1 HIS 77 HB2 -0.02 -0.04 0.05 -0.04 3.26 3.22 1disA1 HIS 77 HB3 -0.04 -0.00 0.12 -0.04 3.20 3.23 1disA1 HIS 77 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.89 1disA1 HIS 77 HE1 0.02 0.15 -0.16 -0.04 7.75 7.72 1disA1 ASP 78 H -0.04 0.17 0.12 -0.55 8.40 8.10 1disA1 ASP 78 HA -0.07 0.19 0.65 -0.75 4.63 4.64 1disA1 ASP 78 HB2 0.01 -0.04 0.11 -0.04 2.71 2.74 1disA1 ASP 78 HB3 0.03 0.20 -0.09 -0.04 2.70 2.80 1disA1 VAL 79 H -0.08 0.23 0.14 -0.55 8.24 7.99 1disA1 VAL 79 HA -0.11 0.10 0.41 -0.75 4.13 3.78 1disA1 VAL 79 HB -0.11 -0.01 0.17 -0.04 2.12 2.13 1disA1 VAL 79 HG13 -0.08 0.05 -0.05 -0.04 0.97 0.85 1disA1 VAL 79 HG23 -0.60 0.07 0.01 -0.04 0.95 0.40 1disA1 ALA 80 H 0.05 0.10 -0.07 -0.55 8.40 7.94 1disA1 ALA 80 HA 0.19 0.11 0.46 -0.75 4.34 4.35 1disA1 ALA 80 HB3 0.06 0.04 0.05 -0.04 1.41 1.53 1disA1 ALA 81 H 0.05 0.10 -0.45 -0.55 8.40 7.55 1disA1 ALA 81 HA 0.08 0.14 0.66 -0.75 4.34 4.47 1disA1 ALA 81 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1disA1 VAL 82 H 0.05 0.27 -0.12 -0.55 8.24 7.90 1disA1 VAL 82 HA 0.03 0.10 0.57 -0.75 4.13 4.09 1disA1 VAL 82 HB 0.09 0.09 0.15 -0.04 2.12 2.40 1disA1 VAL 82 HG13 -0.17 0.01 -0.13 -0.04 0.97 0.64 1disA1 VAL 82 HG23 0.07 0.01 -0.10 -0.04 0.95 0.89 1disA1 PHE 83 H 0.11 0.46 0.02 -0.55 8.34 8.39 1disA1 PHE 83 HA 0.12 0.11 0.47 -0.75 4.62 4.56 1disA1 PHE 83 HB2 0.08 -0.01 0.10 -0.04 3.15 3.28 1disA1 PHE 83 HB3 0.08 0.05 0.01 -0.04 3.06 3.16 1disA1 PHE 83 HD2 0.10 -0.01 -0.05 -0.04 7.28 7.28 1disA1 PHE 83 HE2 0.16 0.03 -0.02 -0.04 7.38 7.51 1disA1 PHE 83 HZ 0.32 0.04 -0.03 -0.04 7.32 7.61 1disA1 ALA 84 H 0.19 0.32 -0.22 -0.55 8.40 8.14 1disA1 ALA 84 HA 0.10 0.04 0.42 -0.75 4.34 4.14 1disA1 ALA 84 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 1disA1 TYR 85 H 0.19 0.22 -0.55 -0.55 8.29 7.60 1disA1 TYR 85 HA 0.08 0.06 0.69 -0.75 4.56 4.63 1disA1 TYR 85 HB2 0.02 0.02 0.11 -0.04 3.06 3.18 1disA1 TYR 85 HB3 0.01 0.09 0.16 -0.04 2.98 3.20 1disA1 TYR 85 HD2 0.02 0.01 -0.08 -0.04 7.15 7.06 1disA1 TYR 85 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71 1disA1 ALA 86 H 0.15 0.56 0.07 -0.55 8.40 8.64 1disA1 ALA 86 HA 0.05 0.07 0.40 -0.75 4.34 4.10 1disA1 ALA 86 HB3 0.11 -0.00 0.09 -0.04 1.41 1.57 1disA1 LYS 87 H 0.09 0.52 -0.24 -0.55 8.42 8.24 1disA1 LYS 87 HA 0.04 0.04 0.41 -0.75 4.32 4.04 1disA1 LYS 87 HB2 0.04 0.09 0.04 -0.04 1.87 2.00 1disA1 LYS 87 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.67 1disA1 LYS 87 HG2 0.06 -0.02 -0.02 -0.04 1.46 1.43 1disA1 LYS 87 HG3 0.13 0.16 -0.06 -0.04 1.46 1.65 1disA1 LYS 87 HD2 0.07 -0.07 -0.13 -0.04 1.69 1.52 1disA1 LYS 87 HD3 0.08 -0.03 -0.15 -0.04 1.68 1.54 1disA1 LYS 87 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 1disA1 LYS 87 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1disA1 GLN 88 H -0.06 0.27 -0.32 -0.55 8.47 7.81 1disA1 GLN 88 HA -0.13 -0.01 0.47 -0.75 4.36 3.93 1disA1 GLN 88 HB2 -0.11 0.05 0.19 -0.04 2.15 2.24 1disA1 GLN 88 HB3 -0.29 0.17 0.15 -0.04 2.02 2.01 1disA1 GLN 88 HG2 -0.41 -0.02 -0.02 -0.04 2.40 1.91 1disA1 GLN 88 HG3 -0.16 -0.05 0.09 -0.04 2.39 2.22 1disA1 GLN 88 HE21 -0.04 -0.01 0.03 -0.04 6.97 6.91 1disA1 GLN 88 HE22 0.03 -0.05 0.01 -0.04 7.69 7.64 1disA1 HIS 89 H -0.08 0.28 -0.49 -0.55 8.41 7.57 1disA1 HIS 89 HA -0.08 0.11 0.76 -0.75 4.63 4.67 1disA1 HIS 89 HB2 -0.17 0.07 0.13 -0.04 3.26 3.25 1disA1 HIS 89 HB3 -0.07 -0.09 0.10 -0.04 3.20 3.10 1disA1 HIS 89 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1disA1 HIS 89 HE1 -0.15 -0.04 -0.05 -0.04 7.75 7.47 1disA1 PRO 90 HA 0.02 0.21 0.56 -0.51 4.44 4.72 1disA1 PRO 90 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 1disA1 PRO 90 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 1disA1 PRO 90 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 1disA1 PRO 90 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 1disA1 PRO 90 HD2 -0.06 0.04 0.18 -0.04 3.68 3.80 1disA1 PRO 90 HD3 -0.07 0.30 -0.24 -0.04 3.65 3.59 1disA1 ASP 91 H 0.03 0.04 -0.39 -0.55 8.40 7.54 1disA1 ASP 91 HA 0.02 0.12 0.61 -0.75 4.63 4.63 1disA1 ASP 91 HB2 0.02 -0.00 0.08 -0.04 2.71 2.76 1disA1 ASP 91 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 1disA1 GLN 92 H 0.05 0.23 -0.21 -0.55 8.47 8.00 1disA1 GLN 92 HA 0.01 0.13 0.77 -0.75 4.36 4.51 1disA1 GLN 92 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 1disA1 GLN 92 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.95 1disA1 GLN 92 HG2 -0.01 0.20 0.03 -0.04 2.40 2.58 1disA1 GLN 92 HG3 0.03 -0.14 -0.08 -0.04 2.39 2.16 1disA1 GLN 92 HE21 -0.04 0.36 -0.16 -0.04 6.97 7.09 1disA1 GLN 92 HE22 -0.08 -0.10 -0.14 -0.04 7.69 7.33 1disA1 GLU 93 H 0.00 0.14 0.13 -0.55 8.60 8.33 1disA1 GLU 93 HA 0.03 0.11 0.47 -0.75 4.29 4.14 1disA1 GLU 93 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 1disA1 GLU 93 HB3 0.02 0.05 0.00 -0.04 1.99 2.02 1disA1 GLU 93 HG2 0.02 0.03 -0.01 -0.04 2.34 2.35 1disA1 GLU 93 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1disA1 LEU 94 H 0.03 0.18 0.22 -0.55 8.37 8.26 1disA1 LEU 94 HA -0.03 0.24 0.89 -0.75 4.35 4.70 1disA1 LEU 94 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 1disA1 LEU 94 HB3 0.02 -0.00 0.16 -0.04 1.64 1.78 1disA1 LEU 94 HG -0.21 -0.02 -0.16 -0.04 1.64 1.21 1disA1 LEU 94 HD13 -0.12 0.02 -0.04 -0.04 0.93 0.76 1disA1 LEU 94 HD23 -0.27 -0.02 -0.08 -0.04 0.89 0.48 1disA1 VAL 95 H -0.05 0.78 0.39 -0.55 8.24 8.81 1disA1 VAL 95 HA 0.06 0.20 0.91 -0.75 4.13 4.54 1disA1 VAL 95 HB -0.04 -0.00 -0.01 -0.04 2.12 2.03 1disA1 VAL 95 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.74 1disA1 VAL 95 HG23 -0.01 0.04 -0.27 -0.04 0.95 0.68 1disA1 ILE 96 H 0.13 0.83 0.36 -0.55 8.25 9.03 1disA1 ILE 96 HA -0.15 0.08 0.85 -0.75 4.18 4.21 1disA1 ILE 96 HB 0.21 0.01 0.20 -0.04 1.89 2.27 1disA1 ILE 96 HG12 0.03 0.15 -0.12 -0.04 1.49 1.52 1disA1 ILE 96 HG13 -0.04 -0.01 -0.12 -0.04 1.21 1.00 1disA1 ILE 96 HG23 -0.23 -0.05 -0.16 -0.04 0.93 0.44 1disA1 ILE 96 HD13 -0.99 -0.00 -0.21 -0.04 0.88 -0.37 1disA1 ALA 97 H -0.03 0.70 0.41 -0.55 8.40 8.93 1disA1 ALA 97 HA 0.34 0.33 0.83 -0.75 4.34 5.08 1disA1 ALA 97 HB3 0.31 0.02 0.07 -0.04 1.41 1.76 1disA1 GLY 98 H -0.48 0.03 -0.07 -0.55 8.43 7.37 1disA1 GLY 98 HA2 -1.75 0.11 0.32 -0.51 4.01 2.18 1disA1 GLY 98 HA3 -0.69 0.17 0.67 -0.51 4.01 3.64 1disA1 GLY 99 H -0.22 -0.07 0.17 -0.55 8.43 7.76 1disA1 GLY 99 HA2 -0.24 0.30 0.33 -0.51 4.01 3.89 1disA1 GLY 99 HA3 -0.16 0.06 0.38 -0.51 4.01 3.78 1disA1 ALA 100 H -0.06 0.21 0.14 -0.55 8.40 8.14 1disA1 ALA 100 HA 0.14 0.14 0.44 -0.75 4.34 4.30 1disA1 ALA 100 HB3 0.01 0.09 0.13 -0.04 1.41 1.59 1disA1 GLN 101 H -0.07 0.05 -0.07 -0.55 8.47 7.83 1disA1 GLN 101 HA -0.03 0.19 0.61 -0.75 4.36 4.37 1disA1 GLN 101 HB2 -0.06 -0.07 0.05 -0.04 2.15 2.02 1disA1 GLN 101 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 1disA1 GLN 101 HG2 -0.02 0.09 0.05 -0.04 2.40 2.47 1disA1 GLN 101 HG3 -0.04 -0.05 0.05 -0.04 2.39 2.31 1disA1 GLN 101 HE21 -0.01 0.03 0.02 -0.04 6.97 6.98 1disA1 GLN 101 HE22 -0.01 0.02 0.01 -0.04 7.69 7.68 1disA1 ILE 102 H -0.17 0.05 -0.34 -0.55 8.25 7.24 1disA1 ILE 102 HA -0.04 0.14 0.73 -0.75 4.18 4.26 1disA1 ILE 102 HB -0.21 -0.10 -0.14 -0.04 1.89 1.40 1disA1 ILE 102 HG12 -0.06 0.08 -0.24 -0.04 1.49 1.22 1disA1 ILE 102 HG13 0.02 0.05 -0.09 -0.04 1.21 1.15 1disA1 ILE 102 HG23 -0.15 0.03 -0.24 -0.04 0.93 0.53 1disA1 ILE 102 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.58 1disA1 PHE 103 H -0.29 0.38 -0.03 -0.55 8.34 7.85 1disA1 PHE 103 HA -0.52 0.11 0.43 -0.75 4.62 3.88 1disA1 PHE 103 HB2 -0.31 0.01 0.05 -0.04 3.15 2.86 1disA1 PHE 103 HB3 -0.60 0.07 -0.01 -0.04 3.06 2.48 1disA1 PHE 103 HD2 -1.01 -0.05 -0.15 -0.04 7.28 6.03 1disA1 PHE 103 HE2 -0.17 0.13 -0.11 -0.04 7.38 7.18 1disA1 PHE 103 HZ 0.09 0.33 -0.17 -0.04 7.32 7.53 1disA1 THR 104 H 0.03 0.17 -0.41 -0.55 8.28 7.52 1disA1 THR 104 HA 0.07 0.12 0.67 -0.75 4.39 4.50 1disA1 THR 104 HB 0.00 0.05 0.13 -0.04 4.32 4.46 1disA1 THR 104 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1disA1 ALA 105 H -0.00 0.24 -0.18 -0.55 8.40 7.91 1disA1 ALA 105 HA -0.07 0.04 0.36 -0.75 4.34 3.90 1disA1 ALA 105 HB3 -0.16 0.00 0.13 -0.04 1.41 1.34 1disA1 PHE 106 H 0.23 0.31 -0.41 -0.55 8.34 7.91 1disA1 PHE 106 HA 0.20 0.09 0.62 -0.75 4.62 4.78 1disA1 PHE 106 HB2 0.35 0.05 -0.04 -0.04 3.15 3.47 1disA1 PHE 106 HB3 0.34 0.01 0.04 -0.04 3.06 3.41 1disA1 PHE 106 HD2 0.08 0.10 -0.08 -0.04 7.28 7.33 1disA1 PHE 106 HE2 -0.42 -0.03 -0.10 -0.04 7.38 6.78 1disA1 PHE 106 HZ -0.19 -0.05 -0.08 -0.04 7.32 6.97 1disA1 LYS 107 H 0.23 0.37 -0.28 -0.55 8.42 8.19 1disA1 LYS 107 HA 0.28 0.06 0.40 -0.75 4.32 4.31 1disA1 LYS 107 HB2 0.14 0.08 0.28 -0.04 1.87 2.33 1disA1 LYS 107 HB3 0.08 -0.04 0.12 -0.04 1.79 1.91 1disA1 LYS 107 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 1disA1 LYS 107 HG3 0.04 0.00 0.05 -0.04 1.46 1.51 1disA1 LYS 107 HD2 0.03 -0.03 0.05 -0.04 1.69 1.69 1disA1 LYS 107 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 1disA1 LYS 107 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.88 1disA1 LYS 107 HE3 -0.03 0.18 0.08 -0.04 2.99 3.18 1disA1 ASP 108 H 0.11 0.07 -0.32 -0.55 8.40 7.71 1disA1 ASP 108 HA 0.03 0.14 0.52 -0.75 4.63 4.56 1disA1 ASP 108 HB2 0.04 -0.02 -0.00 -0.04 2.71 2.69 1disA1 ASP 108 HB3 0.02 0.04 0.01 -0.04 2.70 2.72 1disA1 ASP 109 H 0.18 0.17 -0.26 -0.55 8.40 7.94 1disA1 ASP 109 HA 0.07 0.17 0.60 -0.75 4.63 4.71 1disA1 ASP 109 HB2 0.50 -0.01 0.04 -0.04 2.71 3.21 1disA1 ASP 109 HB3 0.28 0.03 0.11 -0.04 2.70 3.08 1disA1 VAL 110 H 0.01 0.18 -0.31 -0.55 8.24 7.57 1disA1 VAL 110 HA 0.01 0.09 0.45 -0.75 4.13 3.93 1disA1 VAL 110 HB -0.82 -0.03 -0.06 -0.04 2.12 1.17 1disA1 VAL 110 HG13 -0.53 0.04 -0.05 -0.04 0.97 0.39 1disA1 VAL 110 HG23 -0.39 -0.05 -0.07 -0.04 0.95 0.39 1disA1 ASP 111 H 0.07 0.55 0.38 -0.55 8.40 8.85 1disA1 ASP 111 HA 0.05 0.11 0.78 -0.75 4.63 4.81 1disA1 ASP 111 HB2 0.03 -0.09 0.17 -0.04 2.71 2.78 1disA1 ASP 111 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 1disA1 THR 112 H 0.13 0.34 0.38 -0.55 8.28 8.58 1disA1 THR 112 HA 0.29 0.26 1.00 -0.75 4.39 5.19 1disA1 THR 112 HB 0.13 -0.03 0.05 -0.04 4.32 4.44 1disA1 THR 112 HG23 0.15 0.00 -0.05 -0.04 1.22 1.28 1disA1 LEU 113 H 0.24 0.69 0.32 -0.55 8.37 9.08 1disA1 LEU 113 HA 0.26 0.14 0.99 -0.75 4.35 4.99 1disA1 LEU 113 HB2 0.00 -0.06 0.09 -0.04 1.64 1.64 1disA1 LEU 113 HB3 0.10 0.01 -0.05 -0.04 1.64 1.66 1disA1 LEU 113 HG -0.71 -0.01 -0.35 -0.04 1.64 0.53 1disA1 LEU 113 HD13 -1.39 -0.01 -0.18 -0.04 0.93 -0.70 1disA1 LEU 113 HD23 -0.37 0.04 -0.18 -0.04 0.89 0.34 1disA1 LEU 114 H 0.26 0.69 0.26 -0.55 8.37 9.04 1disA1 LEU 114 HA 0.15 0.22 0.98 -0.75 4.35 4.94 1disA1 LEU 114 HB2 0.20 0.01 0.27 -0.04 1.64 2.08 1disA1 LEU 114 HB3 0.18 -0.01 0.11 -0.04 1.64 1.87 1disA1 LEU 114 HG 0.15 -0.06 -0.17 -0.04 1.64 1.52 1disA1 LEU 114 HD13 0.05 0.00 -0.09 -0.04 0.93 0.86 1disA1 LEU 114 HD23 0.11 0.01 -0.03 -0.04 0.89 0.93 1disA1 VAL 115 H -0.02 0.64 0.22 -0.55 8.24 8.53 1disA1 VAL 115 HA -0.97 0.20 0.85 -0.75 4.13 3.46 1disA1 VAL 115 HB -1.53 -0.03 -0.13 -0.04 2.12 0.38 1disA1 VAL 115 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1disA1 VAL 115 HG23 -0.70 -0.02 -0.21 -0.04 0.95 -0.01 1disA1 THR 116 H -0.32 0.36 0.33 -0.55 8.28 8.10 1disA1 THR 116 HA -0.07 0.30 0.91 -0.75 4.39 4.77 1disA1 THR 116 HB -0.06 -0.09 0.20 -0.04 4.32 4.33 1disA1 THR 116 HG23 -0.34 -0.02 -0.17 -0.04 1.22 0.65 1disA1 ARG 117 H -0.14 0.70 0.24 -0.55 8.46 8.71 1disA1 ARG 117 HA -0.13 0.17 0.75 -0.75 4.34 4.38 1disA1 ARG 117 HB2 -0.08 -0.04 0.12 -0.04 1.90 1.86 1disA1 ARG 117 HB3 -0.08 0.06 -0.11 -0.04 1.80 1.62 1disA1 ARG 117 HG2 -0.09 0.04 -0.16 -0.04 1.67 1.42 1disA1 ARG 117 HG3 -0.08 -0.01 -0.25 -0.04 1.67 1.28 1disA1 ARG 117 HD2 -0.04 -0.02 -0.09 -0.04 3.22 3.03 1disA1 ARG 117 HD3 -0.10 0.03 -0.09 -0.04 3.22 3.03 1disA1 LEU 118 H -0.21 0.60 0.27 -0.55 8.37 8.48 1disA1 LEU 118 HA -0.18 0.16 0.76 -0.75 4.35 4.34 1disA1 LEU 118 HB2 -0.39 -0.09 0.19 -0.04 1.64 1.32 1disA1 LEU 118 HB3 -0.16 0.14 0.10 -0.04 1.64 1.68 1disA1 LEU 118 HG -0.51 0.05 -0.10 -0.04 1.64 1.04 1disA1 LEU 118 HD13 -1.03 -0.03 -0.25 -0.04 0.93 -0.41 1disA1 LEU 118 HD23 -1.14 -0.03 -0.12 -0.04 0.89 -0.44 1disA1 ALA 119 H -0.07 0.77 0.27 -0.55 8.40 8.83 1disA1 ALA 119 HA -0.05 0.02 0.39 -0.75 4.34 3.94 1disA1 ALA 119 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 1disA1 GLY 120 H -0.00 0.32 -0.16 -0.55 8.43 8.04 1disA1 GLY 120 HA2 -0.07 0.12 0.64 -0.51 4.01 4.19 1disA1 GLY 120 HA3 -0.10 -0.05 0.41 -0.51 4.01 3.75 1disA1 SER 121 H -0.22 0.18 0.17 -0.55 8.46 8.04 1disA1 SER 121 HA 0.06 0.02 0.89 -0.75 4.49 4.70 1disA1 SER 121 HB2 -0.02 0.05 -0.04 -0.04 3.95 3.90 1disA1 SER 121 HB3 -0.07 0.01 0.11 -0.04 3.93 3.94 1disA1 PHE 122 H 0.25 0.13 0.15 -0.55 8.34 8.31 1disA1 PHE 122 HA 0.10 0.17 0.75 -0.75 4.62 4.89 1disA1 PHE 122 HB2 0.33 -0.05 -0.09 -0.04 3.15 3.29 1disA1 PHE 122 HB3 0.20 0.17 -0.05 -0.04 3.06 3.34 1disA1 PHE 122 HD2 0.16 0.04 -0.13 -0.04 7.28 7.32 1disA1 PHE 122 HE2 0.04 0.09 -0.13 -0.04 7.38 7.34 1disA1 PHE 122 HZ 0.07 -0.07 -0.24 -0.04 7.32 7.03 1disA1 GLU 123 H 0.21 0.20 0.16 -0.55 8.60 8.63 1disA1 GLU 123 HA 0.08 0.12 0.80 -0.75 4.29 4.54 1disA1 GLU 123 HB2 0.06 0.01 0.08 -0.04 2.09 2.20 1disA1 GLU 123 HB3 0.08 0.02 0.11 -0.04 1.99 2.16 1disA1 GLU 123 HG2 0.03 0.01 -0.07 -0.04 2.34 2.27 1disA1 GLU 123 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 1disA1 GLY 124 H 0.05 0.30 0.21 -0.55 8.43 8.44 1disA1 GLY 124 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 1disA1 GLY 124 HA3 -0.01 0.12 0.47 -0.51 4.01 4.08 1disA1 ASP 125 H -0.05 0.40 0.51 -0.55 8.40 8.71 1disA1 ASP 125 HA -0.00 0.20 0.81 -0.75 4.63 4.88 1disA1 ASP 125 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 1disA1 ASP 125 HB3 -0.02 0.08 -0.05 -0.04 2.70 2.66 1disA1 THR 126 H -0.02 0.48 0.35 -0.55 8.28 8.55 1disA1 THR 126 HA -0.01 0.19 0.92 -0.75 4.39 4.75 1disA1 THR 126 HB -0.04 -0.09 0.12 -0.04 4.32 4.27 1disA1 THR 126 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 1disA1 LYS 127 H 0.02 0.21 0.18 -0.55 8.42 8.28 1disA1 LYS 127 HA 0.08 0.08 1.01 -0.75 4.32 4.74 1disA1 LYS 127 HB2 0.03 -0.05 0.01 -0.04 1.87 1.82 1disA1 LYS 127 HB3 0.05 0.28 0.07 -0.04 1.79 2.16 1disA1 LYS 127 HG2 0.09 -0.03 -0.30 -0.04 1.46 1.18 1disA1 LYS 127 HG3 0.05 -0.11 -0.26 -0.04 1.46 1.10 1disA1 LYS 127 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.59 1disA1 LYS 127 HD3 0.06 0.14 -0.04 -0.04 1.68 1.81 1disA1 LYS 127 HE2 0.07 -0.06 -0.21 -0.04 2.99 2.75 1disA1 LYS 127 HE3 0.05 -0.06 -0.11 -0.04 2.99 2.82 1disA1 MET 128 H 0.08 0.74 0.28 -0.55 8.47 9.02 1disA1 MET 128 HA -0.18 -0.07 0.69 -0.75 4.52 4.21 1disA1 MET 128 HB2 -0.06 -0.04 0.03 -0.04 2.15 2.04 1disA1 MET 128 HB3 0.05 0.05 0.05 -0.04 2.03 2.14 1disA1 MET 128 HG2 -0.60 -0.01 -0.08 -0.04 2.63 1.90 1disA1 MET 128 HG3 -0.51 0.29 -0.10 -0.04 2.56 2.20 1disA1 MET 128 HE3 -1.99 0.02 -0.10 -0.04 2.10 -0.01 1disA1 ILE 129 H -0.22 0.01 0.10 -0.55 8.25 7.59 1disA1 ILE 129 HA -0.04 0.08 0.44 -0.75 4.18 3.90 1disA1 ILE 129 HB -0.03 0.10 0.01 -0.04 1.89 1.93 1disA1 ILE 129 HG12 -0.18 -0.11 -0.12 -0.04 1.49 1.03 1disA1 ILE 129 HG13 -0.20 -0.01 -0.25 -0.04 1.21 0.71 1disA1 ILE 129 HG23 0.00 -0.05 0.02 -0.04 0.93 0.87 1disA1 ILE 129 HD13 0.09 0.04 -0.18 -0.04 0.88 0.80 1disA1 PRO 130 HA 0.02 0.09 0.43 -0.51 4.44 4.47 1disA1 PRO 130 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 1disA1 PRO 130 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 1disA1 PRO 130 HG2 -0.01 0.02 0.10 -0.04 2.03 2.11 1disA1 PRO 130 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1disA1 PRO 130 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 1disA1 PRO 130 HD3 -0.00 0.15 0.18 -0.04 3.65 3.93 1disA1 LEU 131 H -0.12 0.18 0.18 -0.55 8.37 8.06 1disA1 LEU 131 HA -0.19 0.20 0.77 -0.75 4.35 4.38 1disA1 LEU 131 HB2 -1.06 -0.03 -0.08 -0.04 1.64 0.43 1disA1 LEU 131 HB3 -0.70 0.02 -0.17 -0.04 1.64 0.75 1disA1 LEU 131 HG -0.33 0.07 -0.51 -0.04 1.64 0.83 1disA1 LEU 131 HD13 -0.65 -0.01 -0.14 -0.04 0.93 0.09 1disA1 LEU 131 HD23 -0.18 0.03 -0.06 -0.04 0.89 0.63 1disA1 ASN 132 H -0.10 0.25 0.03 -0.55 8.53 8.16 1disA1 ASN 132 HA 0.03 0.11 0.61 -0.75 4.76 4.75 1disA1 ASN 132 HB2 0.02 0.06 0.09 -0.04 2.88 3.00 1disA1 ASN 132 HB3 0.05 0.07 0.19 -0.04 2.79 3.07 1disA1 ASN 132 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 1disA1 ASN 132 HD22 0.05 0.02 -0.01 -0.04 7.74 7.76 1disA1 TRP 133 H 0.06 0.45 0.13 -0.55 7.97 8.07 1disA1 TRP 133 HA -0.10 0.08 0.33 -0.75 4.62 4.17 1disA1 TRP 133 HB2 -0.03 -0.01 0.05 -0.04 3.23 3.20 1disA1 TRP 133 HB3 -0.18 0.04 0.01 -0.04 3.23 3.06 1disA1 TRP 133 HD1 -0.06 0.02 0.10 -0.04 7.22 7.24 1disA1 TRP 133 HE1 -0.06 -0.00 0.01 -0.04 10.20 10.10 1disA1 TRP 133 HE3 -1.94 0.01 -0.07 -0.04 7.59 5.55 1disA1 TRP 133 HZ2 0.12 0.01 -0.08 -0.04 7.44 7.45 1disA1 TRP 133 HZ3 -1.98 0.00 -0.12 -0.04 7.13 4.99 1disA1 TRP 133 HH2 -0.18 -0.01 -0.12 -0.04 7.19 6.84 1disA1 ASP 134 H 0.25 0.00 -0.34 -0.55 8.40 7.77 1disA1 ASP 134 HA 0.25 0.14 0.54 -0.75 4.63 4.80 1disA1 ASP 134 HB2 0.13 -0.02 0.01 -0.04 2.71 2.78 1disA1 ASP 134 HB3 0.12 0.04 0.01 -0.04 2.70 2.84 1disA1 ASP 135 H 0.19 0.28 -0.26 -0.55 8.40 8.06 1disA1 ASP 135 HA 0.02 0.06 0.57 -0.75 4.63 4.53 1disA1 ASP 135 HB2 0.01 0.16 0.10 -0.04 2.71 2.93 1disA1 ASP 135 HB3 -0.21 0.02 0.15 -0.04 2.70 2.61 1disA1 PHE 136 H 0.43 0.27 -0.54 -0.55 8.34 7.95 1disA1 PHE 136 HA 0.18 0.13 0.70 -0.75 4.62 4.89 1disA1 PHE 136 HB2 0.38 0.02 -0.12 -0.04 3.15 3.39 1disA1 PHE 136 HB3 0.47 -0.05 -0.26 -0.04 3.06 3.17 1disA1 PHE 136 HD2 0.04 0.02 -0.35 -0.04 7.28 6.94 1disA1 PHE 136 HE2 -0.12 -0.04 -0.38 -0.04 7.38 6.79 1disA1 PHE 136 HZ -0.19 0.12 -0.21 -0.04 7.32 6.99 1disA1 THR 137 H 0.35 0.63 0.24 -0.55 8.28 8.95 1disA1 THR 137 HA 0.15 0.15 0.84 -0.75 4.39 4.77 1disA1 THR 137 HB 0.08 0.02 0.06 -0.04 4.32 4.43 1disA1 THR 137 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.07 1disA1 LYS 138 H -0.47 0.18 0.12 -0.55 8.42 7.70 1disA1 LYS 138 HA -1.01 0.12 0.74 -0.75 4.32 3.42 1disA1 LYS 138 HB2 -2.37 -0.01 0.05 -0.04 1.87 -0.51 1disA1 LYS 138 HB3 -0.72 -0.01 0.11 -0.04 1.79 1.13 1disA1 LYS 138 HG2 -0.43 -0.00 -0.33 -0.04 1.46 0.65 1disA1 LYS 138 HG3 -0.85 0.05 -0.08 -0.04 1.46 0.54 1disA1 LYS 138 HD2 -0.20 -0.01 -0.12 -0.04 1.69 1.31 1disA1 LYS 138 HD3 -0.39 -0.01 -0.09 -0.04 1.68 1.16 1disA1 LYS 138 HE2 -0.32 0.00 -0.05 -0.04 2.99 2.58 1disA1 LYS 138 HE3 -0.21 0.00 -0.10 -0.04 2.99 2.65 1disA1 VAL 139 H -0.18 0.57 0.42 -0.55 8.24 8.49 1disA1 VAL 139 HA -0.08 0.11 0.69 -0.75 4.13 4.09 1disA1 VAL 139 HB 0.01 0.01 0.11 -0.04 2.12 2.21 1disA1 VAL 139 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 1disA1 VAL 139 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1disA1 SER 140 H -0.09 0.31 0.28 -0.55 8.46 8.42 1disA1 SER 140 HA -0.04 0.18 0.84 -0.75 4.49 4.71 1disA1 SER 140 HB2 0.00 0.03 -0.09 -0.04 3.95 3.85 1disA1 SER 140 HB3 0.03 -0.03 0.10 -0.04 3.93 3.98 1disA1 SER 141 H -0.03 0.22 0.15 -0.55 8.46 8.25 1disA1 SER 141 HA -0.01 0.35 0.95 -0.75 4.49 5.03 1disA1 SER 141 HB2 -0.10 0.01 -0.18 -0.04 3.95 3.64 1disA1 SER 141 HB3 -0.07 -0.01 0.07 -0.04 3.93 3.88 1disA1 ARG 142 H 0.03 0.66 0.28 -0.55 8.46 8.88 1disA1 ARG 142 HA -0.01 0.12 0.88 -0.75 4.34 4.58 1disA1 ARG 142 HB2 0.05 0.01 -0.08 -0.04 1.90 1.84 1disA1 ARG 142 HB3 0.13 -0.02 0.14 -0.04 1.80 2.01 1disA1 ARG 142 HG2 0.04 0.04 -0.17 -0.04 1.67 1.53 1disA1 ARG 142 HG3 0.01 0.01 0.06 -0.04 1.67 1.72 1disA1 ARG 142 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 1disA1 ARG 142 HD3 0.04 0.00 -0.02 -0.04 3.22 3.21 1disA1 THR 143 H -0.06 0.17 0.17 -0.55 8.28 8.01 1disA1 THR 143 HA -0.21 0.23 0.92 -0.75 4.39 4.58 1disA1 THR 143 HB -0.09 -0.01 0.05 -0.04 4.32 4.23 1disA1 THR 143 HG23 -0.13 -0.00 -0.17 -0.04 1.22 0.88 1disA1 VAL 144 H -0.40 0.81 0.42 -0.55 8.24 8.51 1disA1 VAL 144 HA -0.20 0.09 0.80 -0.75 4.13 4.06 1disA1 VAL 144 HB -1.38 -0.00 0.12 -0.04 2.12 0.82 1disA1 VAL 144 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.66 1disA1 VAL 144 HG23 -0.18 0.02 -0.17 -0.04 0.95 0.58 1disA1 GLU 145 H -0.13 0.18 0.13 -0.55 8.60 8.24 1disA1 GLU 145 HA -0.10 0.07 0.77 -0.75 4.29 4.27 1disA1 GLU 145 HB2 -0.05 0.01 0.08 -0.04 2.09 2.09 1disA1 GLU 145 HB3 -0.05 0.05 -0.05 -0.04 1.99 1.91 1disA1 GLU 145 HG2 -0.07 0.03 -0.04 -0.04 2.34 2.22 1disA1 GLU 145 HG3 -0.08 -0.02 -0.10 -0.04 2.34 2.10 1disA1 ASP 146 H -0.04 0.17 0.19 -0.55 8.40 8.18 1disA1 ASP 146 HA 0.00 0.16 0.79 -0.75 4.63 4.83 1disA1 ASP 146 HB2 0.05 0.11 -0.29 -0.04 2.71 2.54 1disA1 ASP 146 HB3 0.03 0.06 -0.13 -0.04 2.70 2.62 1disA1 THR 147 H 0.02 0.15 0.10 -0.55 8.28 8.00 1disA1 THR 147 HA 0.00 0.11 0.35 -0.75 4.39 4.10 1disA1 THR 147 HB 0.01 0.03 0.09 -0.04 4.32 4.42 1disA1 THR 147 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1disA1 ASN 148 H 0.03 0.03 -0.32 -0.55 8.53 7.72 1disA1 ASN 148 HA 0.03 0.23 0.75 -0.75 4.76 5.02 1disA1 ASN 148 HB2 0.06 0.06 0.11 -0.04 2.88 3.07 1disA1 ASN 148 HB3 0.07 -0.05 0.12 -0.04 2.79 2.89 1disA1 ASN 148 HD21 0.14 0.03 0.02 -0.04 7.03 7.18 1disA1 ASN 148 HD22 0.15 0.03 -0.01 -0.04 7.74 7.88 1disA1 PRO 149 HA -0.01 0.18 0.45 -0.51 4.44 4.55 1disA1 PRO 149 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 1disA1 PRO 149 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 1disA1 PRO 149 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 1disA1 PRO 149 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1disA1 PRO 149 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1disA1 PRO 149 HD3 0.00 0.35 0.12 -0.04 3.65 4.08 1disA1 ALA 150 H 0.00 0.13 -0.20 -0.55 8.40 7.78 1disA1 ALA 150 HA -0.03 0.08 0.49 -0.75 4.34 4.13 1disA1 ALA 150 HB3 -0.12 0.02 0.02 -0.04 1.41 1.29 1disA1 LEU 151 H 0.06 0.21 -0.48 -0.55 8.37 7.60 1disA1 LEU 151 HA -0.04 0.10 0.54 -0.75 4.35 4.20 1disA1 LEU 151 HB2 0.05 0.14 0.08 -0.04 1.64 1.87 1disA1 LEU 151 HB3 0.01 -0.04 0.07 -0.04 1.64 1.63 1disA1 LEU 151 HG 0.20 -0.07 -0.10 -0.04 1.64 1.63 1disA1 LEU 151 HD13 0.09 0.00 0.05 -0.04 0.93 1.03 1disA1 LEU 151 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.73 1disA1 THR 152 H -0.00 0.17 -0.08 -0.55 8.28 7.82 1disA1 THR 152 HA -0.06 0.07 0.76 -0.75 4.39 4.41 1disA1 THR 152 HB -0.04 0.16 0.24 -0.04 4.32 4.64 1disA1 THR 152 HG23 -0.08 0.01 -0.05 -0.04 1.22 1.05 1disA1 HIS 153 H -0.26 0.61 0.46 -0.55 8.41 8.67 1disA1 HIS 153 HA -0.22 0.36 1.04 -0.75 4.63 5.06 1disA1 HIS 153 HB2 -0.38 -0.02 -0.12 -0.04 3.26 2.70 1disA1 HIS 153 HB3 -0.31 0.05 -0.23 -0.04 3.20 2.67 1disA1 HIS 153 HD2 -1.28 0.03 -0.23 -0.04 6.97 5.45 1disA1 HIS 153 HE1 -0.12 -0.10 -0.06 -0.04 7.75 7.42 1disA1 THR 154 H -0.13 0.62 0.35 -0.55 8.28 8.56 1disA1 THR 154 HA -0.21 0.23 0.99 -0.75 4.39 4.64 1disA1 THR 154 HB -0.08 -0.00 0.06 -0.04 4.32 4.26 1disA1 THR 154 HG23 -0.05 0.00 -0.27 -0.04 1.22 0.85 1disA1 TYR 155 H -0.12 0.77 0.35 -0.55 8.29 8.74 1disA1 TYR 155 HA -0.08 0.21 0.88 -0.75 4.56 4.81 1disA1 TYR 155 HB2 -0.12 -0.04 0.19 -0.04 3.06 3.05 1disA1 TYR 155 HB3 -0.12 0.05 -0.01 -0.04 2.98 2.85 1disA1 TYR 155 HD2 -0.28 0.05 -0.03 -0.04 7.15 6.85 1disA1 TYR 155 HE2 -0.22 -0.02 -0.08 -0.04 6.85 6.50 1disA1 GLU 156 H 0.13 0.80 0.40 -0.55 8.60 9.39 1disA1 GLU 156 HA 0.07 0.36 1.10 -0.75 4.29 5.05 1disA1 GLU 156 HB2 0.36 -0.03 0.03 -0.04 2.09 2.41 1disA1 GLU 156 HB3 0.16 0.00 -0.04 -0.04 1.99 2.07 1disA1 GLU 156 HG2 0.02 -0.01 -0.17 -0.04 2.34 2.14 1disA1 GLU 156 HG3 0.06 -0.00 -0.41 -0.04 2.34 1.94 1disA1 VAL 157 H 0.04 0.63 0.41 -0.55 8.24 8.77 1disA1 VAL 157 HA 0.22 0.29 0.99 -0.75 4.13 4.87 1disA1 VAL 157 HB 0.06 -0.16 0.24 -0.04 2.12 2.22 1disA1 VAL 157 HG13 0.11 0.01 -0.07 -0.04 0.97 0.98 1disA1 VAL 157 HG23 0.11 0.01 -0.07 -0.04 0.95 0.97 1disA1 TRP 158 H 0.40 0.61 0.42 -0.55 7.97 8.85 1disA1 TRP 158 HA 0.15 0.25 1.12 -0.75 4.62 5.39 1disA1 TRP 158 HB2 0.09 -0.07 0.02 -0.04 3.23 3.23 1disA1 TRP 158 HB3 0.26 0.03 -0.16 -0.04 3.23 3.32 1disA1 TRP 158 HD1 0.11 0.10 -0.38 -0.04 7.22 7.01 1disA1 TRP 158 HE1 0.02 -0.01 -0.14 -0.04 10.20 10.03 1disA1 TRP 158 HE3 0.35 0.00 -0.55 -0.04 7.59 7.36 1disA1 TRP 158 HZ2 -0.17 -0.01 -0.08 -0.04 7.44 7.13 1disA1 TRP 158 HZ3 0.28 0.24 -0.01 -0.04 7.13 7.60 1disA1 TRP 158 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.08 1disA1 GLN 159 H 0.36 0.65 0.34 -0.55 8.47 9.26 1disA1 GLN 159 HA 0.30 0.24 1.04 -0.75 4.36 5.20 1disA1 GLN 159 HB2 0.12 -0.05 0.07 -0.04 2.15 2.25 1disA1 GLN 159 HB3 0.11 0.12 0.04 -0.04 2.02 2.24 1disA1 GLN 159 HG2 0.14 0.07 0.02 -0.04 2.40 2.59 1disA1 GLN 159 HG3 0.15 -0.11 -0.35 -0.04 2.39 2.03 1disA1 GLN 159 HE21 0.07 -0.05 -0.08 -0.04 6.97 6.86 1disA1 GLN 159 HE22 0.05 0.00 -0.04 -0.04 7.69 7.66 1disA1 LYS 160 H 0.12 0.59 0.33 -0.55 8.42 8.90 1disA1 LYS 160 HA -0.59 0.02 0.38 -0.75 4.32 3.38 1disA1 LYS 160 HB2 -0.36 0.12 0.23 -0.04 1.87 1.81 1disA1 LYS 160 HB3 -0.21 -0.02 0.14 -0.04 1.79 1.66 1disA1 LYS 160 HG2 -0.43 0.11 0.10 -0.04 1.46 1.20 1disA1 LYS 160 HG3 -1.50 -0.07 -0.01 -0.04 1.46 -0.16 1disA1 LYS 160 HD2 -0.42 0.13 0.06 -0.04 1.69 1.43 1disA1 LYS 160 HD3 -0.24 -0.01 0.06 -0.04 1.68 1.45 1disA1 LYS 160 HE2 -0.26 -0.03 0.04 -0.04 2.99 2.70 1disA1 LYS 160 HE3 -0.48 -0.10 -0.02 -0.04 2.99 2.36 1disA1 LYS 161 H -0.16 0.67 0.44 -0.55 8.42 8.81 1disA1 LYS 161 HA -0.01 0.02 0.37 -0.75 4.32 3.95 1disA1 LYS 161 HB2 -0.03 0.05 0.10 -0.04 1.87 1.94 1disA1 LYS 161 HB3 -0.00 -0.11 0.03 -0.04 1.79 1.66 1disA1 LYS 161 HG2 0.05 -0.04 -0.05 -0.04 1.46 1.38 1disA1 LYS 161 HG3 0.06 0.03 -0.25 -0.04 1.46 1.26 1disA1 LYS 161 HD2 0.06 0.07 -0.03 -0.04 1.69 1.75 1disA1 LYS 161 HD3 0.04 -0.09 -0.03 -0.04 1.68 1.56 1disA1 LYS 161 HE2 0.09 -0.09 -0.11 -0.04 2.99 2.84 1disA1 LYS 161 HE3 0.16 0.13 -0.30 -0.04 2.99 2.94 1disA1 ALA 162 H -0.01 0.08 0.09 -0.55 8.40 8.01 1disA1 ALA 162 HA -0.03 0.14 0.28 -0.75 4.34 3.98 1disA1 ALA 162 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45