============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 7 1.000 31.866 22.381 -3.946 -99.200 -91.000 PHE 10 1.000 34.688 20.513 1.369 -99.200 -91.000 PHE 26 1.000 26.021 23.106 10.808 -99.200 -91.000 HIS 28 0.900 36.005 27.939 5.204 -99.200 -91.000 PHE 45 1.000 16.912 5.289 12.462 -99.200 -91.000 PHE 64 1.000 27.816 -4.330 24.677 -99.200 -91.000 TYR 69 0.840 19.011 -4.342 27.549 -99.200 -91.000 TYR 72 0.840 22.798 -7.599 16.977 -99.200 -91.000 HIS 73 0.900 29.182 -1.391 15.125 -99.200 -91.000 PHE 75 1.000 27.980 -1.578 8.518 -99.200 -91.000 TYR 89 0.840 31.117 27.572 -5.961 -99.200 -91.000 HIS 95 0.900 26.774 33.189 2.686 -99.200 -91.000 TYR 99 0.840 25.557 27.988 7.670 -99.200 -91.000 TYR 114 0.840 17.369 48.244 30.193 -99.200 -91.000 HIS 121 0.900 25.200 48.348 21.523 -99.200 -91.000 TRP 131 1.040 9.872 42.871 12.167 -99.200 -91.000 TRP6 131 1.020 8.902 41.024 13.297 -99.200 -91.000 TYR 133 0.840 5.371 49.540 15.828 -99.200 -91.000 PHE 147 1.000 -7.598 34.896 21.334 -99.200 -91.000 PHE 156 1.000 -3.108 37.585 23.616 -99.200 -91.000 TRP 164 1.040 4.048 23.730 14.797 -99.200 -91.000 TRP6 164 1.020 2.101 24.610 15.793 -99.200 -91.000 TYR 173 0.840 9.071 28.479 18.952 -99.200 -91.000 HIS 179 0.900 -3.356 44.540 18.876 -99.200 -91.000 HIS 193 0.900 3.942 47.440 31.178 -99.200 -91.000 HIS 202 0.900 -4.812 33.536 33.561 -99.200 -91.000 TYR 212 0.840 -2.755 25.053 17.259 -99.200 -91.000 HIS 218 0.900 -0.536 18.078 27.748 -99.200 -91.000 TYR 222 0.840 9.896 30.031 26.368 -99.200 -91.000 HIS 224 0.900 14.086 33.063 24.329 -99.200 -91.000 TYR 225 0.840 17.042 41.594 29.252 -99.200 -91.000 TYR 229 0.840 10.430 40.607 17.699 -99.200 -91.000 TYR 230 0.840 16.016 44.690 22.169 -99.200 -91.000 HIS 231 0.900 5.594 45.368 20.082 -99.200 -91.000 HIS 233 0.900 9.573 38.931 20.981 -99.200 -91.000 HIS 235 0.900 9.693 32.782 22.210 -99.200 -91.000 PHE 236 1.000 1.360 31.638 24.680 -99.200 -91.000 PHE 241 1.000 10.408 22.808 19.040 -99.200 -91.000 HIS 244 0.900 14.118 35.910 32.637 -99.200 -91.000 HIS 259 0.900 12.204 40.584 40.247 -99.200 -91.000 TYR 260 0.840 11.049 41.050 35.745 -99.200 -91.000 PHE 267 1.000 22.108 39.895 29.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmlA1 ALA 38 HA -0.02 -0.02 0.17 -0.75 4.34 3.72 1xmlA1 ALA 38 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.31 1xmlA1 PRO 39 HA -0.03 0.12 0.66 -0.51 4.44 4.69 1xmlA1 PRO 39 HB2 -0.02 0.03 0.18 -0.04 2.28 2.42 1xmlA1 PRO 39 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 1xmlA1 PRO 39 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 1xmlA1 PRO 39 HG3 -0.02 0.00 0.07 -0.04 2.03 2.04 1xmlA1 PRO 39 HD2 -0.02 0.07 0.08 -0.04 3.68 3.77 1xmlA1 PRO 39 HD3 -0.02 0.10 0.11 -0.04 3.65 3.80 1xmlA1 VAL 40 H -0.03 0.40 -0.07 -0.55 8.24 7.99 1xmlA1 VAL 40 HA -0.04 -0.02 0.22 -0.75 4.13 3.53 1xmlA1 VAL 40 HB -0.04 0.01 0.08 -0.04 2.12 2.13 1xmlA1 VAL 40 HG13 -0.06 -0.04 -0.08 -0.04 0.97 0.75 1xmlA1 VAL 40 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.87 1xmlA1 ARG 41 H -0.07 0.10 0.14 -0.55 8.46 8.09 1xmlA1 ARG 41 HA -0.09 0.16 0.83 -0.75 4.34 4.48 1xmlA1 ARG 41 HB2 -0.08 0.01 0.04 -0.04 1.90 1.83 1xmlA1 ARG 41 HB3 -0.10 -0.01 0.14 -0.04 1.80 1.79 1xmlA1 ARG 41 HG2 -0.05 0.11 -0.24 -0.04 1.67 1.45 1xmlA1 ARG 41 HG3 -0.05 -0.03 -0.01 -0.04 1.67 1.54 1xmlA1 ARG 41 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 1xmlA1 ARG 41 HD3 -0.06 -0.02 0.06 -0.04 3.22 3.17 1xmlA1 LEU 42 H -0.20 0.07 0.12 -0.55 8.37 7.81 1xmlA1 LEU 42 HA -0.35 0.11 0.52 -0.75 4.35 3.88 1xmlA1 LEU 42 HB2 -0.50 0.07 0.09 -0.04 1.64 1.27 1xmlA1 LEU 42 HB3 -1.38 -0.05 0.02 -0.04 1.64 0.19 1xmlA1 LEU 42 HG -0.22 -0.01 0.02 -0.04 1.64 1.38 1xmlA1 LEU 42 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 1xmlA1 LEU 42 HD23 -0.26 0.01 -0.06 -0.04 0.89 0.54 1xmlA1 PRO 43 HA -0.16 0.11 0.38 -0.51 4.44 4.26 1xmlA1 PRO 43 HB2 0.00 0.02 0.03 -0.04 2.28 2.30 1xmlA1 PRO 43 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 1xmlA1 PRO 43 HG2 -0.24 -0.00 -0.08 -0.04 2.03 1.67 1xmlA1 PRO 43 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 1xmlA1 PRO 43 HD2 -0.79 0.03 0.13 -0.04 3.68 3.01 1xmlA1 PRO 43 HD3 -0.27 0.17 0.19 -0.04 3.65 3.71 1xmlA1 PHE 44 H -0.97 0.05 -0.56 -0.55 8.34 6.30 1xmlA1 PHE 44 HA -0.21 0.18 0.69 -0.75 4.62 4.52 1xmlA1 PHE 44 HB2 -0.21 -0.03 -0.04 -0.04 3.15 2.83 1xmlA1 PHE 44 HB3 -0.84 0.07 -0.16 -0.04 3.06 2.08 1xmlA1 PHE 44 HD2 -0.39 0.01 -0.48 -0.04 7.28 6.38 1xmlA1 PHE 44 HE2 -0.01 -0.03 -0.23 -0.04 7.38 7.07 1xmlA1 PHE 44 HZ -0.11 -0.01 -0.19 -0.04 7.32 6.97 1xmlA1 SER 45 H 0.15 0.17 0.14 -0.55 8.46 8.37 1xmlA1 SER 45 HA 0.11 0.16 0.88 -0.75 4.49 4.89 1xmlA1 SER 45 HB2 0.05 -0.01 -0.02 -0.04 3.95 3.93 1xmlA1 SER 45 HB3 0.03 0.08 -0.06 -0.04 3.93 3.94 1xmlA1 GLY 46 H 0.12 0.12 0.06 -0.55 8.43 8.19 1xmlA1 GLY 46 HA2 0.09 -0.02 0.38 -0.51 4.01 3.95 1xmlA1 GLY 46 HA3 0.05 0.07 0.39 -0.51 4.01 4.01 1xmlA1 PHE 47 H 0.18 0.14 0.02 -0.55 8.34 8.13 1xmlA1 PHE 47 HA -0.10 0.39 0.88 -0.75 4.62 5.04 1xmlA1 PHE 47 HB2 0.09 -0.01 -0.22 -0.04 3.15 2.97 1xmlA1 PHE 47 HB3 0.03 -0.03 0.08 -0.04 3.06 3.11 1xmlA1 PHE 47 HD2 -0.18 0.01 -0.21 -0.04 7.28 6.87 1xmlA1 PHE 47 HE2 -0.05 0.01 -0.21 -0.04 7.38 7.08 1xmlA1 PHE 47 HZ 0.01 -0.06 -0.41 -0.04 7.32 6.82 1xmlA1 ARG 48 H -0.29 0.55 0.11 -0.55 8.46 8.27 1xmlA1 ARG 48 HA -0.13 0.09 0.85 -0.75 4.34 4.40 1xmlA1 ARG 48 HB2 -0.11 -0.03 0.04 -0.04 1.90 1.76 1xmlA1 ARG 48 HB3 -0.19 -0.01 0.16 -0.04 1.80 1.72 1xmlA1 ARG 48 HG2 -0.14 0.17 -0.22 -0.04 1.67 1.43 1xmlA1 ARG 48 HG3 -0.08 -0.02 0.03 -0.04 1.67 1.56 1xmlA1 ARG 48 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 1xmlA1 ARG 48 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1xmlA1 LEU 49 H -0.14 0.16 0.12 -0.55 8.37 7.96 1xmlA1 LEU 49 HA -0.34 0.11 0.61 -0.75 4.35 3.98 1xmlA1 LEU 49 HB2 0.05 0.02 0.08 -0.04 1.64 1.74 1xmlA1 LEU 49 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.67 1xmlA1 LEU 49 HG -0.02 -0.03 -0.28 -0.04 1.64 1.26 1xmlA1 LEU 49 HD13 0.11 0.06 -0.03 -0.04 0.93 1.03 1xmlA1 LEU 49 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1xmlA1 GLN 50 H -0.26 0.44 0.45 -0.55 8.47 8.55 1xmlA1 GLN 50 HA -0.13 0.18 0.89 -0.75 4.36 4.55 1xmlA1 GLN 50 HB2 -0.45 0.00 0.05 -0.04 2.15 1.71 1xmlA1 GLN 50 HB3 -0.20 -0.02 0.00 -0.04 2.02 1.77 1xmlA1 GLN 50 HG2 -0.23 0.04 -0.16 -0.04 2.40 2.01 1xmlA1 GLN 50 HG3 -0.25 -0.02 -0.03 -0.04 2.39 2.05 1xmlA1 GLN 50 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 1xmlA1 GLN 50 HE22 -0.11 -0.01 -0.01 -0.04 7.69 7.52 1xmlA1 LYS 51 H -0.07 0.35 0.31 -0.55 8.42 8.45 1xmlA1 LYS 51 HA 0.01 0.11 0.55 -0.75 4.32 4.24 1xmlA1 LYS 51 HB2 0.03 0.08 -0.28 -0.04 1.87 1.66 1xmlA1 LYS 51 HB3 0.13 -0.07 -0.02 -0.04 1.79 1.79 1xmlA1 LYS 51 HG2 0.08 0.02 -0.28 -0.04 1.46 1.24 1xmlA1 LYS 51 HG3 0.04 0.00 0.06 -0.04 1.46 1.53 1xmlA1 LYS 51 HD2 0.04 0.02 -0.02 -0.04 1.69 1.70 1xmlA1 LYS 51 HD3 0.09 -0.05 -0.07 -0.04 1.68 1.62 1xmlA1 LYS 51 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.96 1xmlA1 LYS 51 HE3 0.04 0.05 -0.03 -0.04 2.99 3.01 1xmlA1 VAL 52 H 0.05 0.21 0.08 -0.55 8.24 8.03 1xmlA1 VAL 52 HA 0.11 0.12 0.94 -0.75 4.13 4.54 1xmlA1 VAL 52 HB 0.05 0.00 0.18 -0.04 2.12 2.31 1xmlA1 VAL 52 HG13 0.08 0.00 -0.15 -0.04 0.97 0.86 1xmlA1 VAL 52 HG23 0.06 -0.00 -0.02 -0.04 0.95 0.94 1xmlA1 LEU 53 H 0.15 0.25 0.15 -0.55 8.37 8.37 1xmlA1 LEU 53 HA 0.09 -0.01 0.26 -0.75 4.35 3.93 1xmlA1 LEU 53 HB2 0.19 0.02 -0.04 -0.04 1.64 1.78 1xmlA1 LEU 53 HB3 0.10 0.02 -0.27 -0.04 1.64 1.45 1xmlA1 LEU 53 HG 0.20 -0.03 -0.13 -0.04 1.64 1.63 1xmlA1 LEU 53 HD13 0.16 -0.00 -0.14 -0.04 0.93 0.90 1xmlA1 LEU 53 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1xmlA1 ARG 54 H 0.18 0.31 0.14 -0.55 8.46 8.53 1xmlA1 ARG 54 HA 0.02 0.12 0.83 -0.75 4.34 4.56 1xmlA1 ARG 54 HB2 -0.18 0.18 -0.12 -0.04 1.90 1.74 1xmlA1 ARG 54 HB3 -0.41 -0.05 0.01 -0.04 1.80 1.31 1xmlA1 ARG 54 HG2 -0.03 -0.05 -0.27 -0.04 1.67 1.28 1xmlA1 ARG 54 HG3 -0.10 -0.03 0.04 -0.04 1.67 1.54 1xmlA1 ARG 54 HD2 -1.18 -0.03 -0.12 -0.04 3.22 1.86 1xmlA1 ARG 54 HD3 -0.22 -0.05 -0.09 -0.04 3.22 2.81 1xmlA1 GLU 55 H 0.06 0.28 0.20 -0.55 8.60 8.59 1xmlA1 GLU 55 HA 0.16 0.21 0.80 -0.75 4.29 4.71 1xmlA1 GLU 55 HB2 0.08 0.00 -0.23 -0.04 2.09 1.90 1xmlA1 GLU 55 HB3 0.06 -0.02 0.00 -0.04 1.99 1.99 1xmlA1 GLU 55 HG2 0.06 -0.04 -0.04 -0.04 2.34 2.28 1xmlA1 GLU 55 HG3 0.07 0.06 0.18 -0.04 2.34 2.61 1xmlA1 SER 56 H 0.09 0.66 0.24 -0.55 8.46 8.91 1xmlA1 SER 56 HA 0.04 0.12 0.88 -0.75 4.49 4.78 1xmlA1 SER 56 HB2 0.07 0.13 -0.13 -0.04 3.95 3.98 1xmlA1 SER 56 HB3 0.09 0.02 0.11 -0.04 3.93 4.10 1xmlA1 ALA 57 H 0.03 0.21 0.17 -0.55 8.40 8.26 1xmlA1 ALA 57 HA 0.03 0.16 0.64 -0.75 4.34 4.42 1xmlA1 ALA 57 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1xmlA1 ARG 58 H 0.03 0.02 0.01 -0.55 8.46 7.96 1xmlA1 ARG 58 HA 0.03 0.13 0.44 -0.75 4.34 4.19 1xmlA1 ARG 58 HB2 0.02 -0.03 0.13 -0.04 1.90 1.98 1xmlA1 ARG 58 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1xmlA1 ARG 58 HG2 0.02 0.06 -0.07 -0.04 1.67 1.64 1xmlA1 ARG 58 HG3 0.02 0.00 0.04 -0.04 1.67 1.69 1xmlA1 ARG 58 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1xmlA1 ARG 58 HD3 0.01 -0.03 0.00 -0.04 3.22 3.17 1xmlA1 ASP 59 H 0.04 -0.05 -0.27 -0.55 8.40 7.57 1xmlA1 ASP 59 HA 0.03 0.20 0.54 -0.75 4.63 4.65 1xmlA1 ASP 59 HB2 0.06 -0.09 0.01 -0.04 2.71 2.65 1xmlA1 ASP 59 HB3 0.05 0.07 -0.02 -0.04 2.70 2.76 1xmlA1 LYS 60 H 0.03 0.08 -0.43 -0.55 8.42 7.54 1xmlA1 LYS 60 HA 0.01 0.03 0.37 -0.75 4.32 3.98 1xmlA1 LYS 60 HB2 -0.01 0.18 -0.00 -0.04 1.87 2.00 1xmlA1 LYS 60 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.86 1xmlA1 LYS 60 HG2 0.00 -0.05 0.00 -0.04 1.46 1.38 1xmlA1 LYS 60 HG3 0.02 0.09 0.04 -0.04 1.46 1.56 1xmlA1 LYS 60 HD2 0.02 -0.01 -0.53 -0.04 1.69 1.13 1xmlA1 LYS 60 HD3 0.02 -0.01 -0.18 -0.04 1.68 1.47 1xmlA1 LYS 60 HE2 0.05 -0.08 -0.01 -0.04 2.99 2.91 1xmlA1 LYS 60 HE3 0.03 -0.01 0.02 -0.04 2.99 3.00 1xmlA1 ILE 61 H 0.04 0.26 0.12 -0.55 8.25 8.12 1xmlA1 ILE 61 HA -0.07 0.36 0.91 -0.75 4.18 4.63 1xmlA1 ILE 61 HB 0.14 -0.14 -0.08 -0.04 1.89 1.77 1xmlA1 ILE 61 HG12 -0.03 0.08 -0.04 -0.04 1.49 1.45 1xmlA1 ILE 61 HG13 0.02 0.06 -0.76 -0.04 1.21 0.49 1xmlA1 ILE 61 HG23 -0.32 0.01 -0.10 -0.04 0.93 0.48 1xmlA1 ILE 61 HD13 0.08 -0.03 -0.09 -0.04 0.88 0.80 1xmlA1 ILE 62 H -0.16 0.62 0.35 -0.55 8.25 8.50 1xmlA1 ILE 62 HA 0.16 0.15 0.73 -0.75 4.18 4.47 1xmlA1 ILE 62 HB 0.02 0.01 -0.06 -0.04 1.89 1.82 1xmlA1 ILE 62 HG12 0.08 -0.00 -0.13 -0.04 1.49 1.40 1xmlA1 ILE 62 HG13 0.10 0.07 0.18 -0.04 1.21 1.52 1xmlA1 ILE 62 HG23 -0.04 0.01 -0.03 -0.04 0.93 0.83 1xmlA1 ILE 62 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 1xmlA1 PHE 63 H 0.33 0.71 0.35 -0.55 8.34 9.17 1xmlA1 PHE 63 HA -0.04 0.20 1.03 -0.75 4.62 5.06 1xmlA1 PHE 63 HB2 0.04 -0.18 0.21 -0.04 3.15 3.18 1xmlA1 PHE 63 HB3 -0.01 0.02 -0.01 -0.04 3.06 3.02 1xmlA1 PHE 63 HD2 -0.14 0.03 -0.17 -0.04 7.28 6.96 1xmlA1 PHE 63 HE2 0.03 -0.02 -0.16 -0.04 7.38 7.19 1xmlA1 PHE 63 HZ 0.05 0.01 -0.12 -0.04 7.32 7.22 1xmlA1 LEU 64 H 0.07 0.74 0.39 -0.55 8.37 9.03 1xmlA1 LEU 64 HA 0.18 0.10 1.01 -0.75 4.35 4.89 1xmlA1 LEU 64 HB2 0.15 -0.02 0.15 -0.04 1.64 1.88 1xmlA1 LEU 64 HB3 0.34 0.01 -0.00 -0.04 1.64 1.95 1xmlA1 LEU 64 HG 0.03 0.06 -0.15 -0.04 1.64 1.54 1xmlA1 LEU 64 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.84 1xmlA1 LEU 64 HD23 0.10 0.01 -0.18 -0.04 0.89 0.79 1xmlA1 HIS 65 H 0.22 0.55 0.45 -0.55 8.41 9.09 1xmlA1 HIS 65 HA 0.12 0.31 1.06 -0.75 4.63 5.37 1xmlA1 HIS 65 HB2 0.09 -0.01 0.09 -0.04 3.26 3.39 1xmlA1 HIS 65 HB3 0.04 -0.02 0.26 -0.04 3.20 3.43 1xmlA1 HIS 65 HD2 0.02 0.13 0.19 -0.04 6.97 7.26 1xmlA1 HIS 65 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.64 1xmlA1 GLY 66 H 0.20 0.62 0.33 -0.55 8.43 9.04 1xmlA1 GLY 66 HA2 -0.55 0.06 0.95 -0.51 4.01 3.96 1xmlA1 GLY 66 HA3 -1.39 0.00 0.17 -0.51 4.01 2.28 1xmlA1 LYS 67 H -0.42 0.44 0.28 -0.55 8.42 8.17 1xmlA1 LYS 67 HA -0.14 0.34 0.92 -0.75 4.32 4.68 1xmlA1 LYS 67 HB2 -0.20 -0.04 0.18 -0.04 1.87 1.76 1xmlA1 LYS 67 HB3 -0.12 0.01 0.02 -0.04 1.79 1.66 1xmlA1 LYS 67 HG2 -0.18 -0.09 -0.05 -0.04 1.46 1.10 1xmlA1 LYS 67 HG3 -0.12 -0.05 0.01 -0.04 1.46 1.26 1xmlA1 LYS 67 HD2 -0.05 -0.06 -0.00 -0.04 1.69 1.54 1xmlA1 LYS 67 HD3 -0.05 0.28 0.08 -0.04 1.68 1.95 1xmlA1 LYS 67 HE2 0.00 -0.02 -0.18 -0.04 2.99 2.76 1xmlA1 LYS 67 HE3 -0.02 -0.08 -0.07 -0.04 2.99 2.78 1xmlA1 VAL 68 H -0.09 0.80 0.31 -0.55 8.24 8.71 1xmlA1 VAL 68 HA -0.11 0.32 0.86 -0.75 4.13 4.45 1xmlA1 VAL 68 HB -0.22 -0.10 -0.05 -0.04 2.12 1.71 1xmlA1 VAL 68 HG13 -0.79 0.01 -0.41 -0.04 0.97 -0.26 1xmlA1 VAL 68 HG23 -0.19 0.03 -0.27 -0.04 0.95 0.47 1xmlA1 ASN 69 H 0.02 0.47 0.20 -0.55 8.53 8.67 1xmlA1 ASN 69 HA 0.04 -0.01 0.33 -0.75 4.76 4.36 1xmlA1 ASN 69 HB2 0.09 0.25 0.09 -0.04 2.88 3.27 1xmlA1 ASN 69 HB3 0.07 -0.02 0.30 -0.04 2.79 3.09 1xmlA1 ASN 69 HD21 0.06 0.04 0.01 -0.04 7.03 7.10 1xmlA1 ASN 69 HD22 0.27 0.06 -0.04 -0.04 7.74 7.98 1xmlA1 GLU 70 H -0.01 0.01 -0.49 -0.55 8.60 7.57 1xmlA1 GLU 70 HA 0.00 0.25 0.84 -0.75 4.29 4.63 1xmlA1 GLU 70 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1xmlA1 GLU 70 HB3 -0.03 0.09 0.08 -0.04 1.99 2.10 1xmlA1 GLU 70 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.22 1xmlA1 GLU 70 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 1xmlA1 GLU 78 HA 0.04 -0.11 0.27 -0.75 4.29 3.74 1xmlA1 GLU 78 HB2 0.24 0.03 0.03 -0.04 2.09 2.34 1xmlA1 GLU 78 HB3 0.15 0.01 0.07 -0.04 1.99 2.18 1xmlA1 GLU 78 HG2 0.03 -0.05 0.09 -0.04 2.34 2.37 1xmlA1 GLU 78 HG3 0.07 0.02 0.11 -0.04 2.34 2.50 1xmlA1 ASP 79 H 0.05 0.07 0.20 -0.55 8.40 8.18 1xmlA1 ASP 79 HA 0.11 0.24 0.85 -0.75 4.63 5.07 1xmlA1 ASP 79 HB2 0.05 0.18 0.14 -0.04 2.71 3.05 1xmlA1 ASP 79 HB3 0.14 -0.05 0.05 -0.04 2.70 2.80 1xmlA1 ALA 80 H 0.19 0.38 0.35 -0.55 8.40 8.78 1xmlA1 ALA 80 HA 0.16 0.24 0.71 -0.75 4.34 4.69 1xmlA1 ALA 80 HB3 -0.03 0.01 -0.12 -0.04 1.41 1.23 1xmlA1 VAL 81 H 0.13 0.46 0.28 -0.55 8.24 8.56 1xmlA1 VAL 81 HA 0.17 0.40 1.15 -0.75 4.13 5.10 1xmlA1 VAL 81 HB 0.07 -0.06 0.14 -0.04 2.12 2.23 1xmlA1 VAL 81 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1xmlA1 VAL 81 HG23 0.14 -0.01 -0.11 -0.04 0.95 0.93 1xmlA1 VAL 82 H 0.11 0.47 0.25 -0.55 8.24 8.51 1xmlA1 VAL 82 HA -0.04 0.32 1.01 -0.75 4.13 4.66 1xmlA1 VAL 82 HB -0.23 -0.06 0.04 -0.04 2.12 1.83 1xmlA1 VAL 82 HG13 -0.18 0.01 -0.18 -0.04 0.97 0.58 1xmlA1 VAL 82 HG23 -0.17 -0.01 -0.24 -0.04 0.95 0.50 1xmlA1 ILE 83 H -0.14 0.57 0.28 -0.55 8.25 8.40 1xmlA1 ILE 83 HA -0.35 0.27 1.12 -0.75 4.18 4.47 1xmlA1 ILE 83 HB -0.27 -0.09 0.21 -0.04 1.89 1.70 1xmlA1 ILE 83 HG12 -0.45 -0.01 -0.08 -0.04 1.49 0.92 1xmlA1 ILE 83 HG13 -0.27 -0.09 -0.42 -0.04 1.21 0.40 1xmlA1 ILE 83 HG23 -0.81 0.02 -0.14 -0.04 0.93 -0.04 1xmlA1 ILE 83 HD13 -0.53 -0.00 -0.10 -0.04 0.88 0.20 1xmlA1 LEU 84 H -0.23 0.41 0.31 -0.55 8.37 8.31 1xmlA1 LEU 84 HA -0.14 0.35 1.04 -0.75 4.35 4.85 1xmlA1 LEU 84 HB2 -0.10 -0.06 0.10 -0.04 1.64 1.53 1xmlA1 LEU 84 HB3 -0.09 0.05 -0.06 -0.04 1.64 1.49 1xmlA1 LEU 84 HG -0.12 0.04 -0.25 -0.04 1.64 1.28 1xmlA1 LEU 84 HD13 -0.12 -0.03 -0.19 -0.04 0.93 0.55 1xmlA1 LEU 84 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 1xmlA1 GLU 85 H -0.11 0.65 0.25 -0.55 8.60 8.85 1xmlA1 GLU 85 HA -0.09 0.23 1.06 -0.75 4.29 4.74 1xmlA1 GLU 85 HB2 -0.12 -0.09 -0.04 -0.04 2.09 1.80 1xmlA1 GLU 85 HB3 -0.09 -0.05 0.12 -0.04 1.99 1.94 1xmlA1 GLU 85 HG2 -0.05 0.15 -0.14 -0.04 2.34 2.26 1xmlA1 GLU 85 HG3 -0.04 0.17 0.09 -0.04 2.34 2.52 1xmlA1 LYS 86 H -0.06 0.46 0.29 -0.55 8.42 8.56 1xmlA1 LYS 86 HA -0.08 0.05 0.65 -0.75 4.32 4.18 1xmlA1 LYS 86 HB2 -0.07 0.03 0.12 -0.04 1.87 1.92 1xmlA1 LYS 86 HB3 -0.11 0.05 0.10 -0.04 1.79 1.79 1xmlA1 LYS 86 HG2 -0.05 -0.00 0.10 -0.04 1.46 1.47 1xmlA1 LYS 86 HG3 -0.04 -0.05 0.07 -0.04 1.46 1.40 1xmlA1 LYS 86 HD2 -0.07 0.04 0.04 -0.04 1.69 1.65 1xmlA1 LYS 86 HD3 -0.06 0.01 0.00 -0.04 1.68 1.59 1xmlA1 LYS 86 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1xmlA1 LYS 86 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1xmlA1 THR 87 H -0.13 0.26 0.24 -0.55 8.28 8.11 1xmlA1 THR 87 HA -0.07 0.13 0.74 -0.75 4.39 4.43 1xmlA1 THR 87 HB -0.08 0.03 0.08 -0.04 4.32 4.31 1xmlA1 THR 87 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.04 1xmlA1 PRO 88 HA -0.07 0.04 0.57 -0.51 4.44 4.47 1xmlA1 PRO 88 HB2 0.02 0.04 -0.05 -0.04 2.28 2.25 1xmlA1 PRO 88 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 1xmlA1 PRO 88 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1xmlA1 PRO 88 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1xmlA1 PRO 88 HD2 -0.04 0.05 0.21 -0.04 3.68 3.86 1xmlA1 PRO 88 HD3 -0.04 0.23 0.23 -0.04 3.65 4.03 1xmlA1 PHE 89 H 0.17 0.07 0.16 -0.55 8.34 8.19 1xmlA1 PHE 89 HA -0.00 0.12 0.53 -0.75 4.62 4.51 1xmlA1 PHE 89 HB2 0.00 -0.04 0.07 -0.04 3.15 3.15 1xmlA1 PHE 89 HB3 -0.00 -0.02 -0.04 -0.04 3.06 2.96 1xmlA1 PHE 89 HD2 -0.00 -0.05 0.07 -0.04 7.28 7.26 1xmlA1 PHE 89 HE2 -0.01 0.00 0.02 -0.04 7.38 7.35 1xmlA1 PHE 89 HZ -0.01 0.01 0.02 -0.04 7.32 7.29 1xmlA1 GLN 90 H 0.13 0.18 0.19 -0.55 8.47 8.42 1xmlA1 GLN 90 HA 0.07 0.20 0.84 -0.75 4.36 4.71 1xmlA1 GLN 90 HB2 0.05 -0.11 0.12 -0.04 2.15 2.17 1xmlA1 GLN 90 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 1xmlA1 GLN 90 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 1xmlA1 GLN 90 HG3 0.03 0.14 -0.19 -0.04 2.39 2.32 1xmlA1 GLN 90 HE21 -0.00 0.05 0.02 -0.04 6.97 7.00 1xmlA1 GLN 90 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1xmlA1 VAL 91 H 0.04 0.22 0.12 -0.55 8.24 8.08 1xmlA1 VAL 91 HA 0.03 0.11 0.22 -0.75 4.13 3.73 1xmlA1 VAL 91 HB 0.02 0.01 0.07 -0.04 2.12 2.18 1xmlA1 VAL 91 HG13 0.00 0.02 -0.00 -0.04 0.97 0.94 1xmlA1 VAL 91 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 1xmlA1 GLU 92 H 0.02 0.09 -0.10 -0.55 8.60 8.06 1xmlA1 GLU 92 HA 0.01 0.10 0.34 -0.75 4.29 3.99 1xmlA1 GLU 92 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1xmlA1 GLU 92 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1xmlA1 GLU 92 HG2 0.02 -0.07 0.08 -0.04 2.34 2.32 1xmlA1 GLU 92 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 1xmlA1 GLN 93 H 0.03 0.11 -0.20 -0.55 8.47 7.87 1xmlA1 GLN 93 HA 0.02 0.09 0.44 -0.75 4.36 4.15 1xmlA1 GLN 93 HB2 0.04 0.02 -0.02 -0.04 2.15 2.14 1xmlA1 GLN 93 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 1xmlA1 GLN 93 HG2 0.04 0.05 0.02 -0.04 2.40 2.47 1xmlA1 GLN 93 HG3 0.06 -0.02 0.07 -0.04 2.39 2.45 1xmlA1 GLN 93 HE21 0.10 0.12 0.08 -0.04 6.97 7.23 1xmlA1 GLN 93 HE22 0.04 0.07 0.07 -0.04 7.69 7.83 1xmlA1 VAL 94 H 0.04 0.34 -0.18 -0.55 8.24 7.90 1xmlA1 VAL 94 HA 0.03 0.06 0.47 -0.75 4.13 3.94 1xmlA1 VAL 94 HB -0.01 0.06 0.12 -0.04 2.12 2.25 1xmlA1 VAL 94 HG13 -0.10 0.00 -0.11 -0.04 0.97 0.72 1xmlA1 VAL 94 HG23 0.06 0.05 0.03 -0.04 0.95 1.04 1xmlA1 ALA 95 H -0.00 0.45 -0.08 -0.55 8.40 8.22 1xmlA1 ALA 95 HA -0.02 0.05 0.39 -0.75 4.34 4.00 1xmlA1 ALA 95 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1xmlA1 GLN 96 H 0.00 0.33 -0.25 -0.55 8.47 8.01 1xmlA1 GLN 96 HA -0.00 0.04 0.43 -0.75 4.36 4.08 1xmlA1 GLN 96 HB2 0.00 0.08 0.13 -0.04 2.15 2.32 1xmlA1 GLN 96 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 1xmlA1 GLN 96 HG2 0.00 -0.02 -0.08 -0.04 2.40 2.26 1xmlA1 GLN 96 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1xmlA1 GLN 96 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1xmlA1 GLN 96 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1xmlA1 LEU 97 H 0.00 0.42 -0.22 -0.55 8.37 8.03 1xmlA1 LEU 97 HA 0.00 0.01 0.38 -0.75 4.35 3.98 1xmlA1 LEU 97 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 1xmlA1 LEU 97 HB3 0.01 0.13 0.17 -0.04 1.64 1.91 1xmlA1 LEU 97 HG -0.00 0.03 -0.25 -0.04 1.64 1.37 1xmlA1 LEU 97 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1xmlA1 LEU 97 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1xmlA1 LEU 98 H -0.02 0.39 -0.13 -0.55 8.37 8.06 1xmlA1 LEU 98 HA -0.04 0.06 0.38 -0.75 4.35 4.00 1xmlA1 LEU 98 HB2 -0.04 0.04 0.06 -0.04 1.64 1.66 1xmlA1 LEU 98 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.56 1xmlA1 LEU 98 HG -0.04 0.15 0.06 -0.04 1.64 1.77 1xmlA1 LEU 98 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 1xmlA1 LEU 98 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1xmlA1 THR 99 H -0.02 0.26 -0.32 -0.55 8.28 7.66 1xmlA1 THR 99 HA -0.02 0.05 0.56 -0.75 4.39 4.22 1xmlA1 THR 99 HB -0.01 0.17 0.15 -0.04 4.32 4.59 1xmlA1 THR 99 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 1xmlA1 GLY 100 H -0.01 0.16 -0.46 -0.55 8.43 7.57 1xmlA1 GLY 100 HA2 -0.01 0.07 0.66 -0.51 4.01 4.22 1xmlA1 GLY 100 HA3 -0.01 -0.08 0.34 -0.51 4.01 3.75 1xmlA1 SER 101 H -0.01 0.07 0.02 -0.55 8.46 8.00 1xmlA1 SER 101 HA -0.03 0.25 0.85 -0.75 4.49 4.81 1xmlA1 SER 101 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.99 1xmlA1 SER 101 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 1xmlA1 PRO 102 HA 0.00 0.02 0.43 -0.51 4.44 4.39 1xmlA1 PRO 102 HB2 -0.04 -0.00 -0.22 -0.04 2.28 1.98 1xmlA1 PRO 102 HB3 -0.01 -0.03 -0.04 -0.04 2.02 1.90 1xmlA1 PRO 102 HG2 -0.08 -0.01 -0.05 -0.04 2.03 1.84 1xmlA1 PRO 102 HG3 -0.04 0.13 -0.14 -0.04 2.03 1.94 1xmlA1 PRO 102 HD2 -0.06 0.06 0.10 -0.04 3.68 3.73 1xmlA1 PRO 102 HD3 -0.04 0.34 -0.29 -0.04 3.65 3.63 1xmlA1 GLU 103 H 0.05 0.17 0.14 -0.55 8.60 8.41 1xmlA1 GLU 103 HA 0.03 0.09 0.65 -0.75 4.29 4.31 1xmlA1 GLU 103 HB2 0.05 0.00 0.18 -0.04 2.09 2.28 1xmlA1 GLU 103 HB3 0.15 0.06 0.29 -0.04 1.99 2.45 1xmlA1 GLU 103 HG2 0.03 -0.00 -0.09 -0.04 2.34 2.24 1xmlA1 GLU 103 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 1xmlA1 LEU 104 H 0.04 0.25 0.20 -0.55 8.37 8.32 1xmlA1 LEU 104 HA 0.18 0.36 1.00 -0.75 4.35 5.14 1xmlA1 LEU 104 HB2 -0.06 -0.07 -0.12 -0.04 1.64 1.35 1xmlA1 LEU 104 HB3 -0.09 0.01 -0.24 -0.04 1.64 1.28 1xmlA1 LEU 104 HG -0.08 0.09 -0.07 -0.04 1.64 1.55 1xmlA1 LEU 104 HD13 -0.19 -0.02 -0.19 -0.04 0.93 0.49 1xmlA1 LEU 104 HD23 -0.36 -0.01 -0.17 -0.04 0.89 0.31 1xmlA1 GLN 105 H 0.25 0.49 0.25 -0.55 8.47 8.90 1xmlA1 GLN 105 HA 0.15 0.13 0.82 -0.75 4.36 4.71 1xmlA1 GLN 105 HB2 0.23 0.03 -0.08 -0.04 2.15 2.29 1xmlA1 GLN 105 HB3 0.34 -0.09 0.13 -0.04 2.02 2.36 1xmlA1 GLN 105 HG2 0.13 0.04 0.01 -0.04 2.40 2.53 1xmlA1 GLN 105 HG3 0.13 -0.00 -0.01 -0.04 2.39 2.46 1xmlA1 GLN 105 HE21 0.17 -0.04 -0.14 -0.04 6.97 6.92 1xmlA1 GLN 105 HE22 0.11 0.28 -0.39 -0.04 7.69 7.65 1xmlA1 LEU 106 H 0.15 0.17 0.07 -0.55 8.37 8.21 1xmlA1 LEU 106 HA -0.14 0.09 0.62 -0.75 4.35 4.17 1xmlA1 LEU 106 HB2 0.09 -0.00 0.02 -0.04 1.64 1.71 1xmlA1 LEU 106 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 1xmlA1 LEU 106 HG -0.18 0.01 -0.49 -0.04 1.64 0.93 1xmlA1 LEU 106 HD13 -0.69 0.04 -0.15 -0.04 0.93 0.09 1xmlA1 LEU 106 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 1xmlA1 GLN 107 H -0.25 0.34 0.42 -0.55 8.47 8.43 1xmlA1 GLN 107 HA 0.01 0.07 0.67 -0.75 4.36 4.35 1xmlA1 GLN 107 HB2 -0.29 -0.02 0.02 -0.04 2.15 1.82 1xmlA1 GLN 107 HB3 -0.25 0.01 0.06 -0.04 2.02 1.80 1xmlA1 GLN 107 HG2 0.30 -0.04 -0.07 -0.04 2.40 2.56 1xmlA1 GLN 107 HG3 0.28 0.02 -0.22 -0.04 2.39 2.42 1xmlA1 GLN 107 HE21 0.15 -0.00 -0.03 -0.04 6.97 7.04 1xmlA1 GLN 107 HE22 0.21 -0.01 -0.05 -0.04 7.69 7.79 1xmlA1 PHE 108 H -0.38 0.28 0.23 -0.55 8.34 7.92 1xmlA1 PHE 108 HA -0.07 0.15 0.56 -0.75 4.62 4.50 1xmlA1 PHE 108 HB2 -0.04 0.02 0.08 -0.04 3.15 3.16 1xmlA1 PHE 108 HB3 -0.04 0.09 -0.26 -0.04 3.06 2.80 1xmlA1 PHE 108 HD2 -0.05 0.03 -0.32 -0.04 7.28 6.90 1xmlA1 PHE 108 HE2 -0.04 0.00 -0.13 -0.04 7.38 7.17 1xmlA1 PHE 108 HZ -0.04 0.01 -0.09 -0.04 7.32 7.16 1xmlA1 SER 109 H 0.14 0.24 0.17 -0.55 8.46 8.46 1xmlA1 SER 109 HA -0.12 0.17 0.94 -0.75 4.49 4.73 1xmlA1 SER 109 HB2 -0.04 0.17 0.08 -0.04 3.95 4.12 1xmlA1 SER 109 HB3 -0.06 -0.04 -0.06 -0.04 3.93 3.73 1xmlA1 ASN 110 H 0.08 0.41 -0.03 -0.55 8.53 8.45 1xmlA1 ASN 110 HA 0.08 0.10 0.34 -0.75 4.76 4.53 1xmlA1 ASN 110 HB2 0.06 -0.03 0.07 -0.04 2.88 2.94 1xmlA1 ASN 110 HB3 0.09 0.07 0.15 -0.04 2.79 3.06 1xmlA1 ASN 110 HD21 0.25 0.00 -0.08 -0.04 7.03 7.16 1xmlA1 ASN 110 HD22 0.11 0.03 -0.07 -0.04 7.74 7.77 1xmlA1 ASP 111 H 0.05 0.15 -0.07 -0.55 8.40 7.98 1xmlA1 ASP 111 HA 0.04 0.05 0.33 -0.75 4.63 4.29 1xmlA1 ASP 111 HB2 0.06 0.05 -0.04 -0.04 2.71 2.74 1xmlA1 ASP 111 HB3 0.04 0.03 0.13 -0.04 2.70 2.86 1xmlA1 ILE 112 H 0.10 0.11 0.29 -0.55 8.25 8.19 1xmlA1 ILE 112 HA 0.01 0.10 0.44 -0.75 4.18 3.99 1xmlA1 ILE 112 HB -0.03 0.02 0.10 -0.04 1.89 1.93 1xmlA1 ILE 112 HG12 0.20 -0.02 0.15 -0.04 1.49 1.79 1xmlA1 ILE 112 HG13 0.09 0.04 -0.16 -0.04 1.21 1.14 1xmlA1 ILE 112 HG23 0.03 -0.01 0.05 -0.04 0.93 0.96 1xmlA1 ILE 112 HD13 0.10 -0.00 0.01 -0.04 0.88 0.95 1xmlA1 TYR 113 H 0.26 0.33 -0.06 -0.55 8.29 8.27 1xmlA1 TYR 113 HA -0.04 0.13 0.72 -0.75 4.56 4.62 1xmlA1 TYR 113 HB2 -0.00 0.07 0.13 -0.04 3.06 3.21 1xmlA1 TYR 113 HB3 -0.06 -0.01 -0.08 -0.04 2.98 2.79 1xmlA1 TYR 113 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.08 1xmlA1 TYR 113 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.80 1xmlA1 SER 114 H -0.07 0.31 0.19 -0.55 8.46 8.35 1xmlA1 SER 114 HA -0.29 0.12 0.71 -0.75 4.49 4.28 1xmlA1 SER 114 HB2 -0.47 -0.00 -0.03 -0.04 3.95 3.41 1xmlA1 SER 114 HB3 -0.11 0.09 -0.15 -0.04 3.93 3.72 1xmlA1 THR 115 H -0.68 0.66 0.34 -0.55 8.28 8.05 1xmlA1 THR 115 HA -0.27 0.18 0.96 -0.75 4.39 4.50 1xmlA1 THR 115 HB -0.88 -0.11 0.16 -0.04 4.32 3.45 1xmlA1 THR 115 HG23 -0.18 0.02 -0.01 -0.04 1.22 1.01 1xmlA1 TYR 116 H -0.05 0.28 0.22 -0.55 8.29 8.20 1xmlA1 TYR 116 HA -0.19 0.11 1.06 -0.75 4.56 4.79 1xmlA1 TYR 116 HB2 -0.06 -0.00 -0.16 -0.04 3.06 2.79 1xmlA1 TYR 116 HB3 -0.03 0.04 -0.14 -0.04 2.98 2.80 1xmlA1 TYR 116 HD2 -0.05 -0.01 -0.32 -0.04 7.15 6.72 1xmlA1 TYR 116 HE2 -0.05 0.03 -0.16 -0.04 6.85 6.63 1xmlA1 HIS 117 H -0.01 0.55 0.31 -0.55 8.41 8.72 1xmlA1 HIS 117 HA -0.03 0.15 0.85 -0.75 4.63 4.85 1xmlA1 HIS 117 HB2 0.24 -0.05 0.13 -0.04 3.26 3.54 1xmlA1 HIS 117 HB3 -0.16 0.07 0.02 -0.04 3.20 3.08 1xmlA1 HIS 117 HD2 0.14 0.00 -0.03 -0.04 6.97 7.04 1xmlA1 HIS 117 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.71 1xmlA1 LEU 118 H -0.04 0.22 0.10 -0.55 8.37 8.10 1xmlA1 LEU 118 HA 0.09 0.31 0.92 -0.75 4.35 4.91 1xmlA1 LEU 118 HB2 -0.01 -0.03 -0.08 -0.04 1.64 1.49 1xmlA1 LEU 118 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.67 1xmlA1 LEU 118 HG 0.02 -0.01 -0.27 -0.04 1.64 1.34 1xmlA1 LEU 118 HD13 0.03 0.02 -0.13 -0.04 0.93 0.81 1xmlA1 LEU 118 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1xmlA1 PHE 119 H 0.29 0.63 0.16 -0.55 8.34 8.86 1xmlA1 PHE 119 HA 0.04 0.17 0.83 -0.75 4.62 4.90 1xmlA1 PHE 119 HB2 0.02 -0.04 0.16 -0.04 3.15 3.26 1xmlA1 PHE 119 HB3 0.02 0.02 0.06 -0.04 3.06 3.12 1xmlA1 PHE 119 HD2 0.04 0.06 -0.15 -0.04 7.28 7.19 1xmlA1 PHE 119 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.26 1xmlA1 PHE 119 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.14 1xmlA1 PRO 120 HA 0.06 0.06 0.45 -0.51 4.44 4.51 1xmlA1 PRO 120 HB2 0.04 0.06 -0.05 -0.04 2.28 2.29 1xmlA1 PRO 120 HB3 0.06 -0.02 0.05 -0.04 2.02 2.06 1xmlA1 PRO 120 HG2 0.03 0.07 -0.09 -0.04 2.03 2.01 1xmlA1 PRO 120 HG3 0.06 0.02 -0.06 -0.04 2.03 2.01 1xmlA1 PRO 120 HD2 0.03 0.09 0.08 -0.04 3.68 3.84 1xmlA1 PRO 120 HD3 -0.04 0.37 -0.02 -0.04 3.65 3.92 1xmlA1 PRO 121 HA 0.03 0.15 0.55 -0.51 4.44 4.66 1xmlA1 PRO 121 HB2 0.02 -0.08 0.06 -0.04 2.28 2.23 1xmlA1 PRO 121 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 1xmlA1 PRO 121 HG2 0.02 -0.06 0.05 -0.04 2.03 2.00 1xmlA1 PRO 121 HG3 0.02 0.10 0.08 -0.04 2.03 2.18 1xmlA1 PRO 121 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 1xmlA1 PRO 121 HD3 0.03 0.18 0.19 -0.04 3.65 4.01 1xmlA1 ARG 122 H 0.01 0.15 0.14 -0.55 8.46 8.21 1xmlA1 ARG 122 HA 0.01 0.12 0.25 -0.75 4.34 3.97 1xmlA1 ARG 122 HB2 0.00 -0.05 0.14 -0.04 1.90 1.95 1xmlA1 ARG 122 HB3 -0.00 0.05 -0.06 -0.04 1.80 1.75 1xmlA1 ARG 122 HG2 0.00 0.04 0.05 -0.04 1.67 1.72 1xmlA1 ARG 122 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 1xmlA1 ARG 122 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1xmlA1 ARG 122 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.19 1xmlA1 GLN 123 H 0.01 0.04 -0.35 -0.55 8.47 7.62 1xmlA1 GLN 123 HA -0.00 0.08 0.24 -0.75 4.36 3.92 1xmlA1 GLN 123 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 1xmlA1 GLN 123 HB3 0.01 0.01 -0.01 -0.04 2.02 2.00 1xmlA1 GLN 123 HG2 -0.00 0.03 0.08 -0.04 2.40 2.47 1xmlA1 GLN 123 HG3 0.00 0.00 0.01 -0.04 2.39 2.36 1xmlA1 GLN 123 HE21 0.02 -0.10 -0.08 -0.04 6.97 6.77 1xmlA1 GLN 123 HE22 0.00 0.07 -0.28 -0.04 7.69 7.44 1xmlA1 LEU 124 H 0.01 0.37 -0.21 -0.55 8.37 7.99 1xmlA1 LEU 124 HA -0.01 0.09 0.60 -0.75 4.35 4.27 1xmlA1 LEU 124 HB2 0.03 0.10 -0.02 -0.04 1.64 1.71 1xmlA1 LEU 124 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 1xmlA1 LEU 124 HG 0.06 -0.07 -0.07 -0.04 1.64 1.52 1xmlA1 LEU 124 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1xmlA1 LEU 124 HD23 0.12 0.01 -0.05 -0.04 0.89 0.93 1xmlA1 ASN 125 H -0.02 0.42 -0.33 -0.55 8.53 8.05 1xmlA1 ASN 125 HA -0.05 0.15 0.54 -0.75 4.76 4.65 1xmlA1 ASN 125 HB2 -0.01 0.08 0.02 -0.04 2.88 2.92 1xmlA1 ASN 125 HB3 -0.01 -0.05 0.09 -0.04 2.79 2.77 1xmlA1 ASN 125 HD21 0.05 0.26 -0.24 -0.04 7.03 7.06 1xmlA1 ASN 125 HD22 0.02 -0.10 -0.13 -0.04 7.74 7.50 1xmlA1 ASP 126 H -0.05 0.13 -0.35 -0.55 8.40 7.58 1xmlA1 ASP 126 HA -0.04 -0.02 0.28 -0.75 4.63 4.10 1xmlA1 ASP 126 HB2 -0.03 0.03 0.07 -0.04 2.71 2.74 1xmlA1 ASP 126 HB3 -0.05 0.01 0.06 -0.04 2.70 2.67 1xmlA1 VAL 127 H -0.05 0.14 0.18 -0.55 8.24 7.96 1xmlA1 VAL 127 HA -0.07 0.24 0.97 -0.75 4.13 4.51 1xmlA1 VAL 127 HB -0.06 -0.07 0.13 -0.04 2.12 2.08 1xmlA1 VAL 127 HG13 -0.07 -0.00 -0.27 -0.04 0.97 0.58 1xmlA1 VAL 127 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.80 1xmlA1 LYS 128 H -0.06 0.39 0.14 -0.55 8.42 8.34 1xmlA1 LYS 128 HA -0.05 0.01 0.60 -0.75 4.32 4.12 1xmlA1 LYS 128 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 1xmlA1 LYS 128 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1xmlA1 LYS 128 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 1xmlA1 LYS 128 HG3 -0.04 0.08 -0.00 -0.04 1.46 1.45 1xmlA1 LYS 128 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1xmlA1 LYS 128 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 1xmlA1 LYS 128 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1xmlA1 LYS 128 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xmlA1 THR 129 H -0.06 0.17 0.21 -0.55 8.28 8.05 1xmlA1 THR 129 HA -0.10 0.44 1.05 -0.75 4.39 5.02 1xmlA1 THR 129 HB -0.07 -0.03 0.16 -0.04 4.32 4.34 1xmlA1 THR 129 HG23 -0.10 -0.03 -0.17 -0.04 1.22 0.88 1xmlA1 THR 130 H -0.12 0.60 0.35 -0.55 8.28 8.56 1xmlA1 THR 130 HA -0.04 0.15 0.95 -0.75 4.39 4.70 1xmlA1 THR 130 HB -0.11 -0.04 0.14 -0.04 4.32 4.26 1xmlA1 THR 130 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 1xmlA1 VAL 131 H -0.00 0.24 0.19 -0.55 8.24 8.12 1xmlA1 VAL 131 HA 0.04 0.29 1.06 -0.75 4.13 4.77 1xmlA1 VAL 131 HB 0.01 0.01 0.11 -0.04 2.12 2.21 1xmlA1 VAL 131 HG13 0.20 -0.02 -0.19 -0.04 0.97 0.92 1xmlA1 VAL 131 HG23 -0.04 0.00 -0.17 -0.04 0.95 0.70 1xmlA1 VAL 132 H 0.12 0.64 0.26 -0.55 8.24 8.70 1xmlA1 VAL 132 HA 0.08 0.19 0.88 -0.75 4.13 4.52 1xmlA1 VAL 132 HB 0.09 -0.14 0.23 -0.04 2.12 2.26 1xmlA1 VAL 132 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.75 1xmlA1 VAL 132 HG23 0.15 0.03 -0.19 -0.04 0.95 0.90 1xmlA1 TYR 133 H 0.16 0.34 0.01 -0.55 8.29 8.25 1xmlA1 TYR 133 HA 0.04 0.03 0.75 -0.75 4.56 4.63 1xmlA1 TYR 133 HB2 0.29 0.00 -0.12 -0.04 3.06 3.18 1xmlA1 TYR 133 HB3 0.21 -0.02 -0.06 -0.04 2.98 3.07 1xmlA1 TYR 133 HD2 0.09 0.06 -0.09 -0.04 7.15 7.17 1xmlA1 TYR 133 HE2 0.07 0.04 -0.09 -0.04 6.85 6.83 1xmlA1 PRO 134 HA -0.30 0.21 0.48 -0.51 4.44 4.32 1xmlA1 PRO 134 HB2 -0.20 -0.01 -0.06 -0.04 2.28 1.96 1xmlA1 PRO 134 HB3 -0.35 0.06 0.12 -0.04 2.02 1.82 1xmlA1 PRO 134 HG2 -0.24 -0.00 0.09 -0.04 2.03 1.84 1xmlA1 PRO 134 HG3 -0.61 0.06 0.07 -0.04 2.03 1.51 1xmlA1 PRO 134 HD2 -0.22 0.02 0.26 -0.04 3.68 3.71 1xmlA1 PRO 134 HD3 -0.37 0.17 0.36 -0.04 3.65 3.76 1xmlA1 ALA 135 H -0.01 0.51 0.08 -0.55 8.40 8.43 1xmlA1 ALA 135 HA -0.28 0.06 0.63 -0.75 4.34 3.99 1xmlA1 ALA 135 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 1xmlA1 THR 136 H 0.03 0.07 0.15 -0.55 8.28 7.99 1xmlA1 THR 136 HA 0.03 0.28 0.83 -0.75 4.39 4.78 1xmlA1 THR 136 HB 0.07 -0.08 0.19 -0.04 4.32 4.46 1xmlA1 THR 136 HG23 0.03 0.07 -0.08 -0.04 1.22 1.20 1xmlA1 GLU 137 H 0.04 0.23 0.15 -0.55 8.60 8.47 1xmlA1 GLU 137 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1xmlA1 GLU 137 HB2 0.02 0.06 0.13 -0.04 2.09 2.25 1xmlA1 GLU 137 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 1xmlA1 GLU 137 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1xmlA1 GLU 137 HG3 0.00 0.00 -0.13 -0.04 2.34 2.18 1xmlA1 LYS 138 H 0.04 0.07 -0.20 -0.55 8.42 7.77 1xmlA1 LYS 138 HA -0.04 0.14 0.47 -0.75 4.32 4.14 1xmlA1 LYS 138 HB2 -0.06 -0.04 0.04 -0.04 1.87 1.77 1xmlA1 LYS 138 HB3 -0.13 0.08 -0.04 -0.04 1.79 1.67 1xmlA1 LYS 138 HG2 -0.04 0.06 -0.00 -0.04 1.46 1.44 1xmlA1 LYS 138 HG3 -0.01 -0.08 0.01 -0.04 1.46 1.34 1xmlA1 LYS 138 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1xmlA1 LYS 138 HD3 -0.06 0.04 -0.01 -0.04 1.68 1.61 1xmlA1 LYS 138 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1xmlA1 LYS 138 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1xmlA1 HIS 139 H 0.16 0.05 -0.22 -0.55 8.41 7.86 1xmlA1 HIS 139 HA -0.05 0.11 0.45 -0.75 4.63 4.39 1xmlA1 HIS 139 HB2 0.03 0.07 0.13 -0.04 3.26 3.45 1xmlA1 HIS 139 HB3 0.14 0.05 0.00 -0.04 3.20 3.36 1xmlA1 HIS 139 HD2 0.15 0.04 -0.01 -0.04 6.97 7.11 1xmlA1 HIS 139 HE1 0.01 0.04 0.00 -0.04 7.75 7.76 1xmlA1 LEU 140 H 0.05 0.27 -0.34 -0.55 8.37 7.80 1xmlA1 LEU 140 HA 0.04 0.07 0.36 -0.75 4.35 4.07 1xmlA1 LEU 140 HB2 -0.04 0.10 0.06 -0.04 1.64 1.72 1xmlA1 LEU 140 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.46 1xmlA1 LEU 140 HG -0.07 0.22 -0.08 -0.04 1.64 1.68 1xmlA1 LEU 140 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.60 1xmlA1 LEU 140 HD23 -0.41 -0.02 -0.14 -0.04 0.89 0.28 1xmlA1 GLN 141 H -0.02 0.36 -0.12 -0.55 8.47 8.15 1xmlA1 GLN 141 HA -0.02 0.10 0.57 -0.75 4.36 4.26 1xmlA1 GLN 141 HB2 -0.04 0.04 0.04 -0.04 2.15 2.15 1xmlA1 GLN 141 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 1xmlA1 GLN 141 HG2 -0.01 0.22 0.10 -0.04 2.40 2.67 1xmlA1 GLN 141 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1xmlA1 GLN 141 HE21 0.02 0.01 -0.09 -0.04 6.97 6.87 1xmlA1 GLN 141 HE22 0.00 0.01 -0.03 -0.04 7.69 7.62 1xmlA1 LYS 142 H -0.10 0.15 -0.56 -0.55 8.42 7.36 1xmlA1 LYS 142 HA -0.17 0.07 0.58 -0.75 4.32 4.05 1xmlA1 LYS 142 HB2 -0.25 -0.05 0.05 -0.04 1.87 1.58 1xmlA1 LYS 142 HB3 -0.30 0.06 0.16 -0.04 1.79 1.66 1xmlA1 LYS 142 HG2 -0.70 -0.06 -0.06 -0.04 1.46 0.60 1xmlA1 LYS 142 HG3 -1.04 0.05 -0.46 -0.04 1.46 -0.03 1xmlA1 LYS 142 HD2 -0.26 0.02 -0.01 -0.04 1.69 1.40 1xmlA1 LYS 142 HD3 -0.24 -0.03 -0.02 -0.04 1.68 1.35 1xmlA1 LYS 142 HE2 -0.29 0.01 -0.09 -0.04 2.99 2.58 1xmlA1 LYS 142 HE3 -0.13 -0.02 -0.04 -0.04 2.99 2.75 1xmlA1 TYR 143 H -0.02 0.21 -0.17 -0.55 8.29 7.75 1xmlA1 TYR 143 HA -0.15 0.15 0.61 -0.75 4.56 4.42 1xmlA1 TYR 143 HB2 0.06 0.04 0.02 -0.04 3.06 3.14 1xmlA1 TYR 143 HB3 0.06 -0.08 -0.03 -0.04 2.98 2.88 1xmlA1 TYR 143 HD2 0.08 0.06 -0.04 -0.04 7.15 7.21 1xmlA1 TYR 143 HE2 0.19 -0.03 -0.07 -0.04 6.85 6.90 1xmlA1 LEU 144 H 0.02 0.19 -0.22 -0.55 8.37 7.81 1xmlA1 LEU 144 HA 0.02 -0.05 0.33 -0.75 4.35 3.89 1xmlA1 LEU 144 HB2 0.02 0.13 0.15 -0.04 1.64 1.90 1xmlA1 LEU 144 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.60 1xmlA1 LEU 144 HG 0.00 0.17 -0.10 -0.04 1.64 1.67 1xmlA1 LEU 144 HD13 0.04 0.00 0.07 -0.04 0.93 1.00 1xmlA1 LEU 144 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.79 1xmlA1 ARG 145 H -0.02 0.38 0.18 -0.55 8.46 8.46 1xmlA1 ARG 145 HA -0.08 -0.03 0.36 -0.75 4.34 3.85 1xmlA1 ARG 145 HB2 -0.02 0.03 0.32 -0.04 1.90 2.19 1xmlA1 ARG 145 HB3 -0.01 -0.03 0.16 -0.04 1.80 1.88 1xmlA1 ARG 145 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.62 1xmlA1 ARG 145 HG3 -0.03 0.17 -0.03 -0.04 1.67 1.74 1xmlA1 ARG 145 HD2 -0.04 -0.03 0.09 -0.04 3.22 3.20 1xmlA1 ARG 145 HD3 -0.03 -0.07 0.14 -0.04 3.22 3.22 1xmlA1 GLN 146 H -0.05 0.06 0.16 -0.55 8.47 8.09 1xmlA1 GLN 146 HA -0.03 0.06 0.41 -0.75 4.36 4.05 1xmlA1 GLN 146 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.14 1xmlA1 GLN 146 HB3 -0.03 -0.06 -0.08 -0.04 2.02 1.81 1xmlA1 GLN 146 HG2 -0.05 0.09 0.06 -0.04 2.40 2.45 1xmlA1 GLN 146 HG3 -0.04 -0.02 0.01 -0.04 2.39 2.29 1xmlA1 GLN 146 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1xmlA1 GLN 146 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.55 1xmlA1 ASP 147 H -0.02 0.13 0.17 -0.55 8.40 8.13 1xmlA1 ASP 147 HA -0.01 0.18 0.86 -0.75 4.63 4.91 1xmlA1 ASP 147 HB2 -0.01 0.11 0.08 -0.04 2.71 2.86 1xmlA1 ASP 147 HB3 -0.01 -0.13 0.26 -0.04 2.70 2.78 1xmlA1 LEU 148 H -0.01 0.22 0.02 -0.55 8.37 8.05 1xmlA1 LEU 148 HA -0.01 0.22 0.63 -0.75 4.35 4.45 1xmlA1 LEU 148 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.59 1xmlA1 LEU 148 HB3 -0.01 0.00 -0.08 -0.04 1.64 1.51 1xmlA1 LEU 148 HG -0.02 -0.04 -0.28 -0.04 1.64 1.26 1xmlA1 LEU 148 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 1xmlA1 LEU 148 HD23 -0.01 0.00 -0.35 -0.04 0.89 0.50 1xmlA1 ARG 149 H -0.01 0.66 0.33 -0.55 8.46 8.88 1xmlA1 ARG 149 HA -0.02 0.12 0.78 -0.75 4.34 4.46 1xmlA1 ARG 149 HB2 -0.02 -0.03 0.00 -0.04 1.90 1.81 1xmlA1 ARG 149 HB3 -0.03 0.07 0.03 -0.04 1.80 1.83 1xmlA1 ARG 149 HG2 -0.01 -0.04 -0.25 -0.04 1.67 1.32 1xmlA1 ARG 149 HG3 -0.02 0.01 -0.06 -0.04 1.67 1.56 1xmlA1 ARG 149 HD2 -0.02 0.15 0.12 -0.04 3.22 3.43 1xmlA1 ARG 149 HD3 -0.01 -0.04 -0.24 -0.04 3.22 2.89 1xmlA1 LEU 150 H -0.04 0.13 0.13 -0.55 8.37 8.04 1xmlA1 LEU 150 HA -0.07 0.19 0.70 -0.75 4.35 4.41 1xmlA1 LEU 150 HB2 -0.04 -0.04 0.10 -0.04 1.64 1.61 1xmlA1 LEU 150 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.51 1xmlA1 LEU 150 HG -0.06 0.06 -0.06 -0.04 1.64 1.54 1xmlA1 LEU 150 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.66 1xmlA1 LEU 150 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 1xmlA1 ILE 151 H -0.26 0.77 0.44 -0.55 8.25 8.65 1xmlA1 ILE 151 HA -0.14 0.13 0.60 -0.75 4.18 4.02 1xmlA1 ILE 151 HB -0.16 0.04 -0.12 -0.04 1.89 1.60 1xmlA1 ILE 151 HG12 -0.17 -0.02 -0.26 -0.04 1.49 1.01 1xmlA1 ILE 151 HG13 -0.11 -0.05 0.08 -0.04 1.21 1.09 1xmlA1 ILE 151 HG23 -0.68 0.01 -0.13 -0.04 0.93 0.09 1xmlA1 ILE 151 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.68 1xmlA1 ARG 152 H -0.11 0.21 0.08 -0.55 8.46 8.09 1xmlA1 ARG 152 HA -0.09 0.31 1.00 -0.75 4.34 4.80 1xmlA1 ARG 152 HB2 -0.04 -0.01 0.13 -0.04 1.90 1.94 1xmlA1 ARG 152 HB3 -0.02 0.01 -0.07 -0.04 1.80 1.68 1xmlA1 ARG 152 HG2 -0.05 0.06 -0.26 -0.04 1.67 1.38 1xmlA1 ARG 152 HG3 -0.05 -0.02 -0.14 -0.04 1.67 1.42 1xmlA1 ARG 152 HD2 -0.02 -0.00 -0.09 -0.04 3.22 3.07 1xmlA1 ARG 152 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.10 1xmlA1 GLU 153 H 0.03 0.80 0.24 -0.55 8.60 9.12 1xmlA1 GLU 153 HA 0.08 0.05 0.74 -0.75 4.29 4.41 1xmlA1 GLU 153 HB2 0.27 -0.01 -0.05 -0.04 2.09 2.25 1xmlA1 GLU 153 HB3 0.46 0.04 0.14 -0.04 1.99 2.59 1xmlA1 GLU 153 HG2 0.26 0.21 -0.22 -0.04 2.34 2.55 1xmlA1 GLU 153 HG3 0.30 -0.06 -0.14 -0.04 2.34 2.40 1xmlA1 THR 154 H 0.06 0.16 0.17 -0.55 8.28 8.12 1xmlA1 THR 154 HA 0.04 0.15 0.56 -0.75 4.39 4.39 1xmlA1 THR 154 HB 0.02 0.03 0.17 -0.04 4.32 4.50 1xmlA1 THR 154 HG23 0.02 0.05 0.05 -0.04 1.22 1.29 1xmlA1 GLY 155 H 0.02 0.31 0.01 -0.55 8.43 8.23 1xmlA1 GLY 155 HA2 0.09 0.13 0.40 -0.51 4.01 4.12 1xmlA1 GLY 155 HA3 0.04 0.27 0.35 -0.51 4.01 4.16 1xmlA1 ASP 156 H 0.05 0.09 -0.12 -0.55 8.40 7.87 1xmlA1 ASP 156 HA 0.05 0.12 0.45 -0.75 4.63 4.50 1xmlA1 ASP 156 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 1xmlA1 ASP 156 HB3 0.03 0.05 -0.03 -0.04 2.70 2.71 1xmlA1 ASP 157 H 0.07 0.05 -0.28 -0.55 8.40 7.69 1xmlA1 ASP 157 HA 0.05 0.10 0.43 -0.75 4.63 4.46 1xmlA1 ASP 157 HB2 0.12 0.13 0.10 -0.04 2.71 3.02 1xmlA1 ASP 157 HB3 0.10 -0.01 0.02 -0.04 2.70 2.77 1xmlA1 TYR 158 H 0.23 0.55 -0.27 -0.55 8.29 8.24 1xmlA1 TYR 158 HA 0.12 -0.10 0.45 -0.75 4.56 4.27 1xmlA1 TYR 158 HB2 0.13 0.02 0.06 -0.04 3.06 3.22 1xmlA1 TYR 158 HB3 0.06 0.25 0.18 -0.04 2.98 3.43 1xmlA1 TYR 158 HD2 0.12 0.03 -0.03 -0.04 7.15 7.23 1xmlA1 TYR 158 HE2 0.08 0.02 -0.09 -0.04 6.85 6.81 1xmlA1 ARG 159 H 0.11 0.48 -0.09 -0.55 8.46 8.40 1xmlA1 ARG 159 HA -0.19 0.01 0.35 -0.75 4.34 3.77 1xmlA1 ARG 159 HB2 0.04 0.05 0.19 -0.04 1.90 2.14 1xmlA1 ARG 159 HB3 -0.00 -0.02 -0.00 -0.04 1.80 1.73 1xmlA1 ARG 159 HG2 0.06 -0.04 0.05 -0.04 1.67 1.70 1xmlA1 ARG 159 HG3 0.16 0.11 0.09 -0.04 1.67 2.00 1xmlA1 ARG 159 HD2 0.03 -0.03 0.00 -0.04 3.22 3.19 1xmlA1 ARG 159 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 1xmlA1 ASN 160 H -0.00 0.43 -0.22 -0.55 8.53 8.19 1xmlA1 ASN 160 HA -0.02 0.09 0.41 -0.75 4.76 4.48 1xmlA1 ASN 160 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 1xmlA1 ASN 160 HB3 -0.00 -0.04 0.03 -0.04 2.79 2.74 1xmlA1 ASN 160 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 1xmlA1 ASN 160 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.61 1xmlA1 ILE 161 H -0.02 0.32 -0.14 -0.55 8.25 7.85 1xmlA1 ILE 161 HA -0.00 0.18 0.86 -0.75 4.18 4.47 1xmlA1 ILE 161 HB 0.04 0.11 0.17 -0.04 1.89 2.17 1xmlA1 ILE 161 HG12 0.00 0.04 -0.10 -0.04 1.49 1.40 1xmlA1 ILE 161 HG13 0.01 -0.09 -0.47 -0.04 1.21 0.62 1xmlA1 ILE 161 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.64 1xmlA1 ILE 161 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 1xmlA1 THR 162 H 0.03 0.40 0.23 -0.55 8.28 8.38 1xmlA1 THR 162 HA 0.10 0.00 0.32 -0.75 4.39 4.06 1xmlA1 THR 162 HB 0.11 0.07 0.23 -0.04 4.32 4.68 1xmlA1 THR 162 HG23 0.23 -0.01 -0.08 -0.04 1.22 1.31 1xmlA1 LEU 163 H -0.34 0.64 0.03 -0.55 8.37 8.16 1xmlA1 LEU 163 HA -0.22 -0.03 0.33 -0.75 4.35 3.67 1xmlA1 LEU 163 HB2 -0.83 0.15 0.09 -0.04 1.64 1.01 1xmlA1 LEU 163 HB3 -0.26 0.13 0.02 -0.04 1.64 1.49 1xmlA1 LEU 163 HG -0.30 -0.05 -0.02 -0.04 1.64 1.22 1xmlA1 LEU 163 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 1xmlA1 LEU 163 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.73 1xmlA1 PRO 164 HA -0.05 0.02 0.45 -0.51 4.44 4.36 1xmlA1 PRO 164 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.28 1xmlA1 PRO 164 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.99 1xmlA1 PRO 164 HG2 -0.04 0.29 -0.22 -0.04 2.03 2.02 1xmlA1 PRO 164 HG3 -0.05 0.01 -0.00 -0.04 2.03 1.95 1xmlA1 PRO 164 HD2 -0.08 -0.03 -0.76 -0.04 3.68 2.77 1xmlA1 PRO 164 HD3 -0.16 0.24 -0.10 -0.04 3.65 3.58 1xmlA1 HIS 165 H 0.06 0.48 -0.38 -0.55 8.41 8.04 1xmlA1 HIS 165 HA -0.03 0.01 0.45 -0.75 4.63 4.30 1xmlA1 HIS 165 HB2 -0.01 0.04 0.08 -0.04 3.26 3.33 1xmlA1 HIS 165 HB3 -0.02 0.13 0.17 -0.04 3.20 3.44 1xmlA1 HIS 165 HD2 0.01 -0.00 -0.06 -0.04 6.97 6.88 1xmlA1 HIS 165 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.67 1xmlA1 LEU 166 H -0.08 0.60 0.04 -0.55 8.37 8.38 1xmlA1 LEU 166 HA -0.29 -0.06 0.44 -0.75 4.35 3.69 1xmlA1 LEU 166 HB2 -0.25 -0.01 0.13 -0.04 1.64 1.47 1xmlA1 LEU 166 HB3 -0.19 0.16 0.20 -0.04 1.64 1.77 1xmlA1 LEU 166 HG -0.63 -0.05 0.03 -0.04 1.64 0.94 1xmlA1 LEU 166 HD13 -0.77 -0.03 -0.04 -0.04 0.93 0.05 1xmlA1 LEU 166 HD23 -0.18 0.01 -0.19 -0.04 0.89 0.49 1xmlA1 GLU 167 H -0.11 0.53 -0.14 -0.55 8.60 8.34 1xmlA1 GLU 167 HA -0.07 0.03 0.43 -0.75 4.29 3.93 1xmlA1 GLU 167 HB2 -0.05 0.08 0.13 -0.04 2.09 2.21 1xmlA1 GLU 167 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.86 1xmlA1 GLU 167 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.22 1xmlA1 GLU 167 HG3 -0.08 0.04 0.03 -0.04 2.34 2.29 1xmlA1 SER 168 H -0.07 0.42 -0.18 -0.55 8.46 8.07 1xmlA1 SER 168 HA -0.03 -0.02 0.42 -0.75 4.49 4.11 1xmlA1 SER 168 HB2 -0.00 -0.12 0.08 -0.04 3.95 3.87 1xmlA1 SER 168 HB3 -0.00 0.04 0.12 -0.04 3.93 4.05 1xmlA1 GLN 169 H -0.16 0.38 -0.23 -0.55 8.47 7.91 1xmlA1 GLN 169 HA -0.05 -0.01 0.74 -0.75 4.36 4.28 1xmlA1 GLN 169 HB2 -0.13 0.11 0.17 -0.04 2.15 2.26 1xmlA1 GLN 169 HB3 -0.06 -0.12 0.08 -0.04 2.02 1.89 1xmlA1 GLN 169 HG2 -0.13 -0.06 0.02 -0.04 2.40 2.19 1xmlA1 GLN 169 HG3 -0.37 0.21 0.05 -0.04 2.39 2.24 1xmlA1 GLN 169 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.88 1xmlA1 GLN 169 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 1xmlA1 SER 170 H -0.01 0.08 0.01 -0.55 8.46 7.99 1xmlA1 SER 170 HA -0.01 0.33 0.86 -0.75 4.49 4.92 1xmlA1 SER 170 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 1xmlA1 SER 170 HB3 0.01 -0.09 0.18 -0.04 3.93 3.98 1xmlA1 LEU 171 H 0.01 0.37 -0.39 -0.55 8.37 7.81 1xmlA1 LEU 171 HA 0.05 -0.04 0.24 -0.75 4.35 3.85 1xmlA1 LEU 171 HB2 0.10 0.02 0.08 -0.04 1.64 1.80 1xmlA1 LEU 171 HB3 0.12 0.02 -0.01 -0.04 1.64 1.73 1xmlA1 LEU 171 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1xmlA1 LEU 171 HD13 0.11 0.02 0.01 -0.04 0.93 1.02 1xmlA1 LEU 171 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.89 1xmlA1 SER 172 H 0.06 0.09 0.24 -0.55 8.46 8.30 1xmlA1 SER 172 HA 0.00 0.09 0.48 -0.75 4.49 4.31 1xmlA1 SER 172 HB2 0.03 0.13 0.16 -0.04 3.95 4.23 1xmlA1 SER 172 HB3 0.06 0.02 0.20 -0.04 3.93 4.18 1xmlA1 ILE 173 H -0.14 0.22 0.20 -0.55 8.25 7.99 1xmlA1 ILE 173 HA -0.46 0.16 0.72 -0.75 4.18 3.86 1xmlA1 ILE 173 HB -0.41 0.04 0.06 -0.04 1.89 1.54 1xmlA1 ILE 173 HG12 -0.01 0.18 -0.13 -0.04 1.49 1.48 1xmlA1 ILE 173 HG13 0.02 0.14 -0.10 -0.04 1.21 1.23 1xmlA1 ILE 173 HG23 -0.67 -0.01 0.05 -0.04 0.93 0.26 1xmlA1 ILE 173 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1xmlA1 GLN 174 H -0.15 0.12 -0.03 -0.55 8.47 7.87 1xmlA1 GLN 174 HA -0.24 0.09 0.36 -0.75 4.36 3.82 1xmlA1 GLN 174 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 1xmlA1 GLN 174 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1xmlA1 GLN 174 HG2 0.04 0.05 -0.02 -0.04 2.40 2.43 1xmlA1 GLN 174 HG3 0.04 -0.00 -0.15 -0.04 2.39 2.23 1xmlA1 GLN 174 HE21 0.12 0.05 -0.04 -0.04 6.97 7.06 1xmlA1 GLN 174 HE22 0.07 -0.00 -0.05 -0.04 7.69 7.67 1xmlA1 TRP 175 H 0.06 0.13 -0.35 -0.55 7.97 7.27 1xmlA1 TRP 175 HA -0.09 0.06 0.31 -0.75 4.62 4.15 1xmlA1 TRP 175 HB2 -0.12 0.04 -0.02 -0.04 3.23 3.10 1xmlA1 TRP 175 HB3 -0.11 0.01 0.01 -0.04 3.23 3.10 1xmlA1 TRP 175 HD1 -0.15 0.02 -0.06 -0.04 7.22 6.98 1xmlA1 TRP 175 HE1 -0.27 0.08 0.01 -0.04 10.20 9.97 1xmlA1 TRP 175 HE3 -0.18 -0.02 -0.32 -0.04 7.59 7.02 1xmlA1 TRP 175 HZ2 -1.52 0.00 -0.06 -0.04 7.44 5.81 1xmlA1 TRP 175 HZ3 -0.23 0.03 -0.10 -0.04 7.13 6.79 1xmlA1 TRP 175 HH2 -0.74 0.01 -0.07 -0.04 7.19 6.36 1xmlA1 VAL 176 H -1.32 0.23 -0.31 -0.55 8.24 6.29 1xmlA1 VAL 176 HA -0.81 0.07 0.49 -0.75 4.13 3.13 1xmlA1 VAL 176 HB -0.98 0.12 0.12 -0.04 2.12 1.34 1xmlA1 VAL 176 HG13 -0.81 0.01 -0.12 -0.04 0.97 0.02 1xmlA1 VAL 176 HG23 -2.02 -0.02 -0.00 -0.04 0.95 -1.13 1xmlA1 TYR 177 H -0.51 0.33 -0.07 -0.55 8.29 7.49 1xmlA1 TYR 177 HA -0.15 0.08 0.41 -0.75 4.56 4.15 1xmlA1 TYR 177 HB2 -0.08 0.07 0.12 -0.04 3.06 3.14 1xmlA1 TYR 177 HB3 -0.05 -0.00 0.03 -0.04 2.98 2.91 1xmlA1 TYR 177 HD2 -0.11 0.00 -0.07 -0.04 7.15 6.93 1xmlA1 TYR 177 HE2 0.07 0.01 -0.03 -0.04 6.85 6.85 1xmlA1 ASN 178 H -0.00 0.52 -0.22 -0.55 8.53 8.27 1xmlA1 ASN 178 HA 0.04 0.02 0.36 -0.75 4.76 4.43 1xmlA1 ASN 178 HB2 0.07 0.14 0.03 -0.04 2.88 3.07 1xmlA1 ASN 178 HB3 0.05 -0.05 -0.16 -0.04 2.79 2.58 1xmlA1 ASN 178 HD21 0.05 -0.04 -0.13 -0.04 7.03 6.87 1xmlA1 ASN 178 HD22 0.08 -0.01 -0.11 -0.04 7.74 7.66 1xmlA1 ILE 179 H -0.02 0.39 -0.29 -0.55 8.25 7.79 1xmlA1 ILE 179 HA 0.02 0.21 0.62 -0.75 4.18 4.28 1xmlA1 ILE 179 HB -0.06 0.15 0.17 -0.04 1.89 2.11 1xmlA1 ILE 179 HG12 0.08 0.04 -0.10 -0.04 1.49 1.47 1xmlA1 ILE 179 HG13 0.12 0.03 -0.01 -0.04 1.21 1.31 1xmlA1 ILE 179 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 1xmlA1 ILE 179 HD13 0.23 -0.03 -0.07 -0.04 0.88 0.97 1xmlA1 LEU 180 H -0.05 0.47 -0.07 -0.55 8.37 8.18 1xmlA1 LEU 180 HA -0.09 0.05 0.38 -0.75 4.35 3.94 1xmlA1 LEU 180 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1xmlA1 LEU 180 HB3 0.00 -0.02 0.01 -0.04 1.64 1.60 1xmlA1 LEU 180 HG -0.17 0.05 -0.03 -0.04 1.64 1.45 1xmlA1 LEU 180 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1xmlA1 LEU 180 HD23 -0.41 -0.02 -0.19 -0.04 0.89 0.23 1xmlA1 ASP 181 H 0.02 0.39 -0.31 -0.55 8.40 7.96 1xmlA1 ASP 181 HA 0.04 0.12 0.62 -0.75 4.63 4.65 1xmlA1 ASP 181 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 1xmlA1 ASP 181 HB3 0.02 -0.06 0.10 -0.04 2.70 2.72 1xmlA1 LYS 182 H 0.02 0.35 -0.54 -0.55 8.42 7.69 1xmlA1 LYS 182 HA 0.01 0.08 0.29 -0.75 4.32 3.94 1xmlA1 LYS 182 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 1xmlA1 LYS 182 HB3 0.00 -0.10 0.15 -0.04 1.79 1.80 1xmlA1 LYS 182 HG2 0.02 0.03 -0.54 -0.04 1.46 0.92 1xmlA1 LYS 182 HG3 -0.00 -0.06 -0.10 -0.04 1.46 1.26 1xmlA1 LYS 182 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1xmlA1 LYS 182 HD3 0.02 0.18 -0.08 -0.04 1.68 1.76 1xmlA1 LYS 182 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.93 1xmlA1 LYS 182 HE3 0.06 0.09 -0.06 -0.04 2.99 3.04 1xmlA1 LYS 183 H 0.02 0.39 -0.16 -0.55 8.42 8.12 1xmlA1 LYS 183 HA 0.01 0.13 0.72 -0.75 4.32 4.42 1xmlA1 LYS 183 HB2 0.03 0.00 0.08 -0.04 1.87 1.94 1xmlA1 LYS 183 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 1xmlA1 LYS 183 HG2 0.02 0.13 -0.16 -0.04 1.46 1.40 1xmlA1 LYS 183 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 1xmlA1 LYS 183 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 1xmlA1 LYS 183 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1xmlA1 LYS 183 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1xmlA1 LYS 183 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.91 1xmlA1 ALA 184 H 0.02 0.35 -0.13 -0.55 8.40 8.09 1xmlA1 ALA 184 HA 0.02 0.07 0.61 -0.75 4.34 4.29 1xmlA1 ALA 184 HB3 0.05 0.02 -0.20 -0.04 1.41 1.23 1xmlA1 GLU 185 H 0.02 0.17 0.09 -0.55 8.60 8.33 1xmlA1 GLU 185 HA 0.02 0.01 0.31 -0.75 4.29 3.88 1xmlA1 GLU 185 HB2 0.05 0.18 -0.06 -0.04 2.09 2.22 1xmlA1 GLU 185 HB3 0.04 0.01 0.15 -0.04 1.99 2.15 1xmlA1 GLU 185 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 1xmlA1 GLU 185 HG3 0.04 -0.10 -0.19 -0.04 2.34 2.04 1xmlA1 ALA 186 H 0.01 0.08 -0.40 -0.55 8.40 7.54 1xmlA1 ALA 186 HA 0.01 0.16 0.35 -0.75 4.34 4.10 1xmlA1 ALA 186 HB3 0.00 0.02 0.00 -0.04 1.41 1.40 1xmlA1 ASP 187 H 0.01 -0.01 -0.21 -0.55 8.40 7.64 1xmlA1 ASP 187 HA -0.00 0.16 0.50 -0.75 4.63 4.54 1xmlA1 ASP 187 HB2 -0.00 0.05 0.07 -0.04 2.71 2.79 1xmlA1 ASP 187 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.67 1xmlA1 ARG 188 H 0.02 0.18 -0.47 -0.55 8.46 7.63 1xmlA1 ARG 188 HA 0.02 0.14 0.66 -0.75 4.34 4.41 1xmlA1 ARG 188 HB2 0.04 0.13 0.08 -0.04 1.90 2.11 1xmlA1 ARG 188 HB3 0.04 0.02 0.09 -0.04 1.80 1.91 1xmlA1 ARG 188 HG2 0.01 0.05 -0.06 -0.04 1.67 1.63 1xmlA1 ARG 188 HG3 0.02 -0.17 -0.05 -0.04 1.67 1.43 1xmlA1 ARG 188 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 1xmlA1 ARG 188 HD3 0.02 -0.09 0.01 -0.04 3.22 3.12 1xmlA1 ILE 189 H 0.02 0.21 -0.23 -0.55 8.25 7.69 1xmlA1 ILE 189 HA 0.04 0.03 0.54 -0.75 4.18 4.04 1xmlA1 ILE 189 HB -0.01 0.15 0.11 -0.04 1.89 2.10 1xmlA1 ILE 189 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.36 1xmlA1 ILE 189 HG13 0.01 0.07 0.08 -0.04 1.21 1.33 1xmlA1 ILE 189 HG23 -0.03 -0.04 -0.18 -0.04 0.93 0.65 1xmlA1 ILE 189 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1xmlA1 VAL 190 H 0.08 0.66 0.50 -0.55 8.24 8.93 1xmlA1 VAL 190 HA 0.05 0.15 0.68 -0.75 4.13 4.25 1xmlA1 VAL 190 HB 0.14 0.09 0.12 -0.04 2.12 2.42 1xmlA1 VAL 190 HG13 0.13 -0.04 -0.16 -0.04 0.97 0.85 1xmlA1 VAL 190 HG23 0.14 0.02 -0.00 -0.04 0.95 1.07 1xmlA1 PHE 191 H 0.10 0.24 0.26 -0.55 8.34 8.39 1xmlA1 PHE 191 HA -0.05 0.14 0.59 -0.75 4.62 4.54 1xmlA1 PHE 191 HB2 -0.03 0.15 -0.15 -0.04 3.15 3.08 1xmlA1 PHE 191 HB3 -0.02 -0.09 -0.05 -0.04 3.06 2.85 1xmlA1 PHE 191 HD2 -0.14 0.00 -0.15 -0.04 7.28 6.96 1xmlA1 PHE 191 HE2 -0.19 -0.05 -0.14 -0.04 7.38 6.96 1xmlA1 PHE 191 HZ -0.04 -0.06 -0.09 -0.04 7.32 7.10 1xmlA1 GLU 192 H -0.97 0.26 0.14 -0.55 8.60 7.49 1xmlA1 GLU 192 HA -0.54 0.27 0.94 -0.75 4.29 4.21 1xmlA1 GLU 192 HB2 -0.19 0.02 -0.06 -0.04 2.09 1.82 1xmlA1 GLU 192 HB3 -0.29 -0.03 0.06 -0.04 1.99 1.69 1xmlA1 GLU 192 HG2 -0.19 -0.16 -0.54 -0.04 2.34 1.41 1xmlA1 GLU 192 HG3 -0.02 0.18 -0.14 -0.04 2.34 2.32 1xmlA1 ASN 193 H -0.81 0.40 0.20 -0.55 8.53 7.77 1xmlA1 ASN 193 HA -0.28 0.19 0.72 -0.75 4.76 4.64 1xmlA1 ASN 193 HB2 -0.05 0.05 0.12 -0.04 2.88 2.96 1xmlA1 ASN 193 HB3 -0.32 -0.09 0.28 -0.04 2.79 2.61 1xmlA1 ASN 193 HD21 0.12 -0.02 -0.07 -0.04 7.03 7.02 1xmlA1 ASN 193 HD22 0.25 0.03 0.01 -0.04 7.74 7.98 1xmlA1 PRO 194 HA -0.27 0.17 0.21 -0.51 4.44 4.04 1xmlA1 PRO 194 HB2 -0.16 0.02 0.02 -0.04 2.28 2.12 1xmlA1 PRO 194 HB3 -0.15 0.07 0.02 -0.04 2.02 1.91 1xmlA1 PRO 194 HG2 -0.10 -0.01 -0.08 -0.04 2.03 1.80 1xmlA1 PRO 194 HG3 -0.11 0.06 0.01 -0.04 2.03 1.95 1xmlA1 PRO 194 HD2 -0.12 0.04 0.13 -0.04 3.68 3.69 1xmlA1 PRO 194 HD3 -0.21 0.30 0.02 -0.04 3.65 3.73 1xmlA1 ASP 195 H -0.07 0.02 -0.49 -0.55 8.40 7.31 1xmlA1 ASP 195 HA -0.07 0.13 0.37 -0.75 4.63 4.31 1xmlA1 ASP 195 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 1xmlA1 ASP 195 HB3 0.04 -0.08 -0.07 -0.04 2.70 2.55 1xmlA1 PRO 196 HA -0.08 0.16 0.37 -0.51 4.44 4.39 1xmlA1 PRO 196 HB2 -0.02 -0.03 0.02 -0.04 2.28 2.20 1xmlA1 PRO 196 HB3 -0.04 0.07 0.07 -0.04 2.02 2.09 1xmlA1 PRO 196 HG2 -0.05 0.01 0.09 -0.04 2.03 2.04 1xmlA1 PRO 196 HG3 -0.09 0.13 0.11 -0.04 2.03 2.14 1xmlA1 PRO 196 HD2 -0.04 -0.00 0.22 -0.04 3.68 3.81 1xmlA1 PRO 196 HD3 -0.09 0.25 0.25 -0.04 3.65 4.01 1xmlA1 SER 197 H 0.02 0.00 -0.21 -0.55 8.46 7.72 1xmlA1 SER 197 HA 0.06 0.22 0.77 -0.75 4.49 4.79 1xmlA1 SER 197 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1xmlA1 SER 197 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1xmlA1 ASP 198 H 0.06 -0.02 -0.08 -0.55 8.40 7.82 1xmlA1 ASP 198 HA 0.11 0.20 0.83 -0.75 4.63 5.02 1xmlA1 ASP 198 HB2 0.08 -0.01 -0.04 -0.04 2.71 2.70 1xmlA1 ASP 198 HB3 0.10 0.03 -0.07 -0.04 2.70 2.72 1xmlA1 GLY 199 H 0.13 0.25 -0.19 -0.55 8.43 8.08 1xmlA1 GLY 199 HA2 0.24 0.03 0.69 -0.51 4.01 4.46 1xmlA1 GLY 199 HA3 0.13 0.24 0.32 -0.51 4.01 4.19 1xmlA1 PHE 200 H -0.04 0.41 0.38 -0.55 8.34 8.54 1xmlA1 PHE 200 HA 0.03 0.11 0.62 -0.75 4.62 4.61 1xmlA1 PHE 200 HB2 0.07 0.05 -0.16 -0.04 3.15 3.06 1xmlA1 PHE 200 HB3 0.10 0.06 -0.33 -0.04 3.06 2.85 1xmlA1 PHE 200 HD2 0.12 0.08 -0.36 -0.04 7.28 7.07 1xmlA1 PHE 200 HE2 0.16 0.01 -0.25 -0.04 7.38 7.26 1xmlA1 PHE 200 HZ 0.15 -0.04 -0.37 -0.04 7.32 7.02 1xmlA1 VAL 201 H 0.12 0.62 0.32 -0.55 8.24 8.76 1xmlA1 VAL 201 HA -0.11 0.22 1.02 -0.75 4.13 4.51 1xmlA1 VAL 201 HB -0.08 0.01 0.11 -0.04 2.12 2.12 1xmlA1 VAL 201 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1xmlA1 VAL 201 HG23 -0.15 0.00 -0.12 -0.04 0.95 0.64 1xmlA1 LEU 202 H 0.08 0.67 0.37 -0.55 8.37 8.95 1xmlA1 LEU 202 HA 0.15 0.28 1.06 -0.75 4.35 5.10 1xmlA1 LEU 202 HB2 0.36 -0.04 -0.05 -0.04 1.64 1.86 1xmlA1 LEU 202 HB3 0.21 -0.08 0.19 -0.04 1.64 1.91 1xmlA1 LEU 202 HG 0.04 0.01 -0.23 -0.04 1.64 1.42 1xmlA1 LEU 202 HD13 -0.31 0.02 -0.25 -0.04 0.93 0.35 1xmlA1 LEU 202 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 1xmlA1 ILE 203 H 0.09 0.69 0.37 -0.55 8.25 8.85 1xmlA1 ILE 203 HA 0.10 0.26 1.00 -0.75 4.18 4.79 1xmlA1 ILE 203 HB 0.09 -0.07 0.03 -0.04 1.89 1.90 1xmlA1 ILE 203 HG12 0.06 0.05 -0.25 -0.04 1.49 1.30 1xmlA1 ILE 203 HG13 0.06 -0.11 -0.45 -0.04 1.21 0.68 1xmlA1 ILE 203 HG23 0.08 0.10 -0.12 -0.04 0.93 0.95 1xmlA1 ILE 203 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.78 1xmlA1 PRO 204 HA 0.32 0.02 0.75 -0.51 4.44 5.02 1xmlA1 PRO 204 HB2 0.18 0.14 -0.03 -0.04 2.28 2.54 1xmlA1 PRO 204 HB3 0.43 -0.05 0.12 -0.04 2.02 2.48 1xmlA1 PRO 204 HG2 0.09 0.08 0.09 -0.04 2.03 2.25 1xmlA1 PRO 204 HG3 0.25 -0.02 0.08 -0.04 2.03 2.30 1xmlA1 PRO 204 HD2 0.11 0.15 0.26 -0.04 3.68 4.15 1xmlA1 PRO 204 HD3 0.14 0.16 0.31 -0.04 3.65 4.22 1xmlA1 ASP 205 H 0.29 0.58 0.40 -0.55 8.40 9.13 1xmlA1 ASP 205 HA 0.17 0.03 0.61 -0.75 4.63 4.68 1xmlA1 ASP 205 HB2 0.25 0.07 0.09 -0.04 2.71 3.08 1xmlA1 ASP 205 HB3 0.49 -0.10 0.14 -0.04 2.70 3.18 1xmlA1 MET 206 H 0.14 0.08 0.17 -0.55 8.47 8.31 1xmlA1 MET 206 HA 0.09 0.18 0.36 -0.75 4.52 4.39 1xmlA1 MET 206 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 1xmlA1 MET 206 HB3 0.06 -0.06 0.07 -0.04 2.03 2.06 1xmlA1 MET 206 HG2 0.02 -0.03 -0.06 -0.04 2.63 2.53 1xmlA1 MET 206 HG3 0.04 0.07 0.03 -0.04 2.56 2.66 1xmlA1 MET 206 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1xmlA1 LYS 207 H 0.19 -0.03 -0.16 -0.55 8.42 7.87 1xmlA1 LYS 207 HA 0.12 0.08 0.39 -0.75 4.32 4.15 1xmlA1 LYS 207 HB2 0.23 -0.04 0.02 -0.04 1.87 2.04 1xmlA1 LYS 207 HB3 0.16 0.03 -0.00 -0.04 1.79 1.93 1xmlA1 LYS 207 HG2 0.11 0.04 0.00 -0.04 1.46 1.57 1xmlA1 LYS 207 HG3 0.12 -0.06 0.00 -0.04 1.46 1.48 1xmlA1 LYS 207 HD2 0.20 0.01 0.00 -0.04 1.69 1.86 1xmlA1 LYS 207 HD3 0.12 0.03 -0.01 -0.04 1.68 1.78 1xmlA1 LYS 207 HE2 0.10 0.03 -0.01 -0.04 2.99 3.06 1xmlA1 LYS 207 HE3 0.14 -0.09 0.03 -0.04 2.99 3.03 1xmlA1 TRP 208 H 0.39 0.04 -0.33 -0.55 7.97 7.51 1xmlA1 TRP 208 HA 0.01 -0.00 0.60 -0.75 4.62 4.47 1xmlA1 TRP 208 HB2 0.11 -0.00 0.18 -0.04 3.23 3.48 1xmlA1 TRP 208 HB3 0.07 0.19 0.17 -0.04 3.23 3.63 1xmlA1 TRP 208 HD1 -0.09 0.02 0.09 -0.04 7.22 7.20 1xmlA1 TRP 208 HE1 -0.11 0.22 -0.04 -0.04 10.20 10.23 1xmlA1 TRP 208 HE3 0.01 0.14 0.12 -0.04 7.59 7.82 1xmlA1 TRP 208 HZ2 -0.26 0.05 -0.17 -0.04 7.44 7.01 1xmlA1 TRP 208 HZ3 -0.21 0.05 -0.05 -0.04 7.13 6.88 1xmlA1 TRP 208 HH2 -1.46 0.07 -0.06 -0.04 7.19 5.70 1xmlA1 ASN 209 H -0.16 0.02 0.19 -0.55 8.53 8.03 1xmlA1 ASN 209 HA -0.24 0.33 0.79 -0.75 4.76 4.89 1xmlA1 ASN 209 HB2 -0.12 0.00 0.16 -0.04 2.88 2.89 1xmlA1 ASN 209 HB3 -0.06 0.12 -0.00 -0.04 2.79 2.81 1xmlA1 ASN 209 HD21 0.05 -0.03 0.06 -0.04 7.03 7.07 1xmlA1 ASN 209 HD22 0.05 0.21 0.12 -0.04 7.74 8.08 1xmlA1 GLN 210 H -2.25 0.05 -0.08 -0.55 8.47 5.64 1xmlA1 GLN 210 HA -1.80 -0.02 0.22 -0.75 4.36 2.01 1xmlA1 GLN 210 HB2 -0.43 0.19 -0.25 -0.04 2.15 1.62 1xmlA1 GLN 210 HB3 -0.34 0.02 0.13 -0.04 2.02 1.78 1xmlA1 GLN 210 HG2 -1.61 -0.06 -0.04 -0.04 2.40 0.65 1xmlA1 GLN 210 HG3 -0.90 0.04 -0.24 -0.04 2.39 1.26 1xmlA1 GLN 210 HE21 -0.04 0.05 -0.02 -0.04 6.97 6.91 1xmlA1 GLN 210 HE22 -0.17 0.04 -0.08 -0.04 7.69 7.44 1xmlA1 GLN 211 H -0.24 -0.07 -0.38 -0.55 8.47 7.23 1xmlA1 GLN 211 HA -0.05 0.23 0.68 -0.75 4.36 4.46 1xmlA1 GLN 211 HB2 -0.05 -0.07 0.02 -0.04 2.15 2.00 1xmlA1 GLN 211 HB3 -0.01 -0.03 -0.04 -0.04 2.02 1.90 1xmlA1 GLN 211 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.34 1xmlA1 GLN 211 HG3 -0.08 0.12 -0.05 -0.04 2.39 2.34 1xmlA1 GLN 211 HE21 -0.05 -0.03 0.02 -0.04 6.97 6.87 1xmlA1 GLN 211 HE22 -0.08 0.13 0.02 -0.04 7.69 7.72 1xmlA1 GLN 212 H 0.15 0.06 0.02 -0.55 8.47 8.15 1xmlA1 GLN 212 HA 0.11 0.25 0.75 -0.75 4.36 4.71 1xmlA1 GLN 212 HB2 0.07 -0.04 0.09 -0.04 2.15 2.22 1xmlA1 GLN 212 HB3 0.06 0.12 -0.12 -0.04 2.02 2.04 1xmlA1 GLN 212 HG2 0.11 -0.16 -0.12 -0.04 2.40 2.18 1xmlA1 GLN 212 HG3 0.05 0.07 -0.04 -0.04 2.39 2.43 1xmlA1 GLN 212 HE21 0.11 0.05 0.03 -0.04 6.97 7.11 1xmlA1 GLN 212 HE22 0.28 -0.06 0.04 -0.04 7.69 7.91 1xmlA1 LEU 213 H 0.11 0.24 0.11 -0.55 8.37 8.28 1xmlA1 LEU 213 HA 0.13 0.12 0.33 -0.75 4.35 4.18 1xmlA1 LEU 213 HB2 0.08 0.01 0.05 -0.04 1.64 1.74 1xmlA1 LEU 213 HB3 0.06 0.01 0.08 -0.04 1.64 1.76 1xmlA1 LEU 213 HG 0.13 -0.02 0.02 -0.04 1.64 1.73 1xmlA1 LEU 213 HD13 0.11 0.05 -0.02 -0.04 0.93 1.03 1xmlA1 LEU 213 HD23 0.22 0.00 -0.15 -0.04 0.89 0.91 1xmlA1 ASP 214 H 0.03 0.07 -0.25 -0.55 8.40 7.70 1xmlA1 ASP 214 HA -0.02 0.06 0.36 -0.75 4.63 4.28 1xmlA1 ASP 214 HB2 0.00 -0.05 0.01 -0.04 2.71 2.63 1xmlA1 ASP 214 HB3 -0.03 0.10 -0.13 -0.04 2.70 2.60 1xmlA1 ASP 215 H -0.16 0.16 -0.38 -0.55 8.40 7.47 1xmlA1 ASP 215 HA -1.01 0.25 0.81 -0.75 4.63 3.92 1xmlA1 ASP 215 HB2 -1.08 0.02 0.13 -0.04 2.71 1.74 1xmlA1 ASP 215 HB3 -0.71 0.05 -0.06 -0.04 2.70 1.94 1xmlA1 LEU 216 H -0.44 0.35 -0.31 -0.55 8.37 7.43 1xmlA1 LEU 216 HA -2.63 -0.00 0.46 -0.75 4.35 1.42 1xmlA1 LEU 216 HB2 -0.40 0.05 0.14 -0.04 1.64 1.38 1xmlA1 LEU 216 HB3 -0.32 -0.09 0.11 -0.04 1.64 1.30 1xmlA1 LEU 216 HG -1.08 -0.02 -0.09 -0.04 1.64 0.42 1xmlA1 LEU 216 HD13 -0.26 0.01 -0.07 -0.04 0.93 0.57 1xmlA1 LEU 216 HD23 -0.12 0.01 -0.35 -0.04 0.89 0.39 1xmlA1 TYR 217 H -1.56 0.15 0.18 -0.55 8.29 6.51 1xmlA1 TYR 217 HA -0.11 0.28 0.94 -0.75 4.56 4.91 1xmlA1 TYR 217 HB2 -0.12 0.15 -0.21 -0.04 3.06 2.85 1xmlA1 TYR 217 HB3 -0.01 -0.12 0.23 -0.04 2.98 3.04 1xmlA1 TYR 217 HD2 0.19 -0.02 0.07 -0.04 7.15 7.34 1xmlA1 TYR 217 HE2 0.15 -0.03 -0.04 -0.04 6.85 6.89 1xmlA1 LEU 218 H -0.06 0.73 0.40 -0.55 8.37 8.90 1xmlA1 LEU 218 HA 0.06 0.13 1.01 -0.75 4.35 4.80 1xmlA1 LEU 218 HB2 0.01 -0.04 0.01 -0.04 1.64 1.58 1xmlA1 LEU 218 HB3 0.04 0.05 -0.07 -0.04 1.64 1.61 1xmlA1 LEU 218 HG 0.28 0.04 -0.17 -0.04 1.64 1.75 1xmlA1 LEU 218 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1xmlA1 LEU 218 HD23 0.31 0.01 -0.21 -0.04 0.89 0.96 1xmlA1 ILE 219 H 0.03 0.76 0.34 -0.55 8.25 8.84 1xmlA1 ILE 219 HA -0.04 0.32 1.08 -0.75 4.18 4.79 1xmlA1 ILE 219 HB -0.11 -0.06 -0.08 -0.04 1.89 1.60 1xmlA1 ILE 219 HG12 0.04 0.03 -0.27 -0.04 1.49 1.25 1xmlA1 ILE 219 HG13 -0.18 0.08 -0.05 -0.04 1.21 1.02 1xmlA1 ILE 219 HG23 0.07 0.04 -0.03 -0.04 0.93 0.96 1xmlA1 ILE 219 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.71 1xmlA1 ALA 220 H 0.11 0.65 0.36 -0.55 8.40 8.98 1xmlA1 ALA 220 HA 0.19 0.40 1.08 -0.75 4.34 5.26 1xmlA1 ALA 220 HB3 0.09 -0.04 0.03 -0.04 1.41 1.46 1xmlA1 ILE 221 H 0.15 0.64 0.33 -0.55 8.25 8.82 1xmlA1 ILE 221 HA 0.15 0.23 1.03 -0.75 4.18 4.85 1xmlA1 ILE 221 HB -0.00 -0.04 0.13 -0.04 1.89 1.94 1xmlA1 ILE 221 HG12 0.10 0.04 -0.06 -0.04 1.49 1.53 1xmlA1 ILE 221 HG13 0.09 -0.09 -0.35 -0.04 1.21 0.82 1xmlA1 ILE 221 HG23 -0.07 0.07 -0.11 -0.04 0.93 0.78 1xmlA1 ILE 221 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1xmlA1 CYS 222 H 0.18 0.34 0.15 -0.55 8.50 8.62 1xmlA1 CYS 222 HA 0.22 0.08 0.67 -0.75 4.58 4.80 1xmlA1 CYS 222 HB2 0.12 0.01 0.11 -0.04 2.97 3.17 1xmlA1 CYS 222 HB3 0.07 -0.07 0.04 -0.04 2.97 2.97 1xmlA1 HIS 223 H 0.25 0.45 0.05 -0.55 8.41 8.62 1xmlA1 HIS 223 HA 0.10 0.06 0.50 -0.75 4.63 4.53 1xmlA1 HIS 223 HB2 0.07 0.02 -0.09 -0.04 3.26 3.21 1xmlA1 HIS 223 HB3 0.03 0.02 -0.06 -0.04 3.20 3.15 1xmlA1 HIS 223 HD2 -0.02 -0.01 -0.25 -0.04 6.97 6.65 1xmlA1 HIS 223 HE1 -0.03 0.23 0.03 -0.04 7.75 7.94 1xmlA1 ARG 224 H 0.16 0.02 -0.11 -0.55 8.46 7.98 1xmlA1 ARG 224 HA 0.08 0.07 0.46 -0.75 4.34 4.19 1xmlA1 ARG 224 HB2 0.09 0.14 0.23 -0.04 1.90 2.32 1xmlA1 ARG 224 HB3 0.06 -0.10 0.07 -0.04 1.80 1.79 1xmlA1 ARG 224 HG2 0.05 0.08 -0.16 -0.04 1.67 1.60 1xmlA1 ARG 224 HG3 0.05 -0.05 0.13 -0.04 1.67 1.76 1xmlA1 ARG 224 HD2 0.08 -0.02 0.10 -0.04 3.22 3.34 1xmlA1 ARG 224 HD3 0.16 -0.05 0.02 -0.04 3.22 3.31 1xmlA1 ARG 225 H 0.04 0.09 0.21 -0.55 8.46 8.24 1xmlA1 ARG 225 HA 0.11 0.16 0.78 -0.75 4.34 4.64 1xmlA1 ARG 225 HB2 -0.02 -0.02 0.12 -0.04 1.90 1.94 1xmlA1 ARG 225 HB3 0.03 -0.04 0.07 -0.04 1.80 1.82 1xmlA1 ARG 225 HG2 -0.27 -0.05 0.00 -0.04 1.67 1.30 1xmlA1 ARG 225 HG3 0.04 0.23 -0.13 -0.04 1.67 1.78 1xmlA1 ARG 225 HD2 -0.11 0.03 0.04 -0.04 3.22 3.14 1xmlA1 ARG 225 HD3 -0.26 -0.06 0.02 -0.04 3.22 2.88 1xmlA1 GLY 226 H 0.07 0.18 0.12 -0.55 8.43 8.25 1xmlA1 GLY 226 HA2 0.06 0.03 0.27 -0.51 4.01 3.87 1xmlA1 GLY 226 HA3 0.04 0.14 0.37 -0.51 4.01 4.04 1xmlA1 ILE 227 H -0.14 0.19 -0.34 -0.55 8.25 7.42 1xmlA1 ILE 227 HA -0.08 0.14 0.74 -0.75 4.18 4.22 1xmlA1 ILE 227 HB -0.24 -0.04 0.09 -0.04 1.89 1.66 1xmlA1 ILE 227 HG12 -0.21 0.04 -0.12 -0.04 1.49 1.16 1xmlA1 ILE 227 HG13 -0.08 0.06 -0.26 -0.04 1.21 0.88 1xmlA1 ILE 227 HG23 -0.31 -0.01 -0.16 -0.04 0.93 0.42 1xmlA1 ILE 227 HD13 -0.17 0.01 -0.06 -0.04 0.88 0.61 1xmlA1 ARG 228 H 0.01 0.23 0.07 -0.55 8.46 8.22 1xmlA1 ARG 228 HA 0.11 0.28 0.07 -0.75 4.34 4.05 1xmlA1 ARG 228 HB2 0.13 -0.04 0.08 -0.04 1.90 2.03 1xmlA1 ARG 228 HB3 0.29 -0.02 -0.08 -0.04 1.80 1.95 1xmlA1 ARG 228 HG2 0.13 0.04 0.02 -0.04 1.67 1.83 1xmlA1 ARG 228 HG3 0.09 0.01 -0.07 -0.04 1.67 1.66 1xmlA1 ARG 228 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 1xmlA1 ARG 228 HD3 0.04 0.03 -0.01 -0.04 3.22 3.23 1xmlA1 SER 229 H -0.03 0.19 -0.04 -0.55 8.46 8.03 1xmlA1 SER 229 HA -0.10 0.17 0.48 -0.75 4.49 4.29 1xmlA1 SER 229 HB2 0.16 0.02 0.19 -0.04 3.95 4.27 1xmlA1 SER 229 HB3 0.22 0.22 -0.28 -0.04 3.93 4.05 1xmlA1 LEU 230 H -0.14 0.29 0.13 -0.55 8.37 8.10 1xmlA1 LEU 230 HA -0.40 0.05 0.41 -0.75 4.35 3.66 1xmlA1 LEU 230 HB2 -0.31 0.05 0.08 -0.04 1.64 1.43 1xmlA1 LEU 230 HB3 -0.54 0.02 0.04 -0.04 1.64 1.11 1xmlA1 LEU 230 HG -0.89 0.04 -0.13 -0.04 1.64 0.63 1xmlA1 LEU 230 HD13 -0.86 -0.01 -0.00 -0.04 0.93 0.01 1xmlA1 LEU 230 HD23 -0.69 0.01 -0.10 -0.04 0.89 0.07 1xmlA1 ARG 231 H -0.34 0.03 -0.36 -0.55 8.46 7.23 1xmlA1 ARG 231 HA -0.32 0.25 0.35 -0.75 4.34 3.87 1xmlA1 ARG 231 HB2 -0.45 -0.11 -0.02 -0.04 1.90 1.28 1xmlA1 ARG 231 HB3 -0.91 0.06 -0.05 -0.04 1.80 0.86 1xmlA1 ARG 231 HG2 -1.00 -0.08 -0.01 -0.04 1.67 0.53 1xmlA1 ARG 231 HG3 -1.09 -0.04 -0.02 -0.04 1.67 0.49 1xmlA1 ARG 231 HD2 -0.73 -0.02 0.09 -0.04 3.22 2.52 1xmlA1 ARG 231 HD3 -0.38 0.31 0.13 -0.04 3.22 3.24 1xmlA1 ASP 232 H -0.14 0.31 -0.34 -0.55 8.40 7.67 1xmlA1 ASP 232 HA 0.00 0.20 0.73 -0.75 4.63 4.81 1xmlA1 ASP 232 HB2 -0.09 -0.02 0.10 -0.04 2.71 2.65 1xmlA1 ASP 232 HB3 -0.04 0.02 0.12 -0.04 2.70 2.76 1xmlA1 LEU 233 H -0.15 0.44 -0.27 -0.55 8.37 7.83 1xmlA1 LEU 233 HA -0.07 -0.02 0.48 -0.75 4.35 3.99 1xmlA1 LEU 233 HB2 -0.24 0.11 0.13 -0.04 1.64 1.60 1xmlA1 LEU 233 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.47 1xmlA1 LEU 233 HG -0.29 0.01 0.00 -0.04 1.64 1.33 1xmlA1 LEU 233 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.49 1xmlA1 LEU 233 HD23 -0.35 -0.01 -0.10 -0.04 0.89 0.40 1xmlA1 THR 234 H 0.57 0.08 0.24 -0.55 8.28 8.62 1xmlA1 THR 234 HA 0.11 0.33 0.78 -0.75 4.39 4.85 1xmlA1 THR 234 HB 0.04 0.07 0.20 -0.04 4.32 4.59 1xmlA1 THR 234 HG23 0.11 0.08 -0.16 -0.04 1.22 1.20 1xmlA1 PRO 235 HA 0.03 0.08 0.45 -0.51 4.44 4.48 1xmlA1 PRO 235 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1xmlA1 PRO 235 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1xmlA1 PRO 235 HG2 0.01 0.02 0.15 -0.04 2.03 2.17 1xmlA1 PRO 235 HG3 0.03 0.19 0.16 -0.04 2.03 2.36 1xmlA1 PRO 235 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 1xmlA1 PRO 235 HD3 0.05 0.43 0.36 -0.04 3.65 4.45 1xmlA1 GLU 236 H -0.09 0.13 -0.28 -0.55 8.60 7.81 1xmlA1 GLU 236 HA -0.08 0.10 0.45 -0.75 4.29 4.01 1xmlA1 GLU 236 HB2 -0.14 0.02 0.12 -0.04 2.09 2.05 1xmlA1 GLU 236 HB3 -0.13 0.00 0.09 -0.04 1.99 1.91 1xmlA1 GLU 236 HG2 -0.52 -0.04 -0.04 -0.04 2.34 1.70 1xmlA1 GLU 236 HG3 -0.63 0.03 -0.27 -0.04 2.34 1.43 1xmlA1 HIS 237 H -0.09 0.43 -0.35 -0.55 8.41 7.85 1xmlA1 HIS 237 HA -0.00 0.14 0.70 -0.75 4.63 4.71 1xmlA1 HIS 237 HB2 -0.03 0.15 0.08 -0.04 3.26 3.43 1xmlA1 HIS 237 HB3 -0.03 -0.05 0.11 -0.04 3.20 3.18 1xmlA1 HIS 237 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.93 1xmlA1 HIS 237 HE1 -0.01 0.15 0.02 -0.04 7.75 7.87 1xmlA1 LEU 238 H 0.02 0.53 -0.29 -0.55 8.37 8.08 1xmlA1 LEU 238 HA 0.03 -0.02 0.35 -0.75 4.35 3.95 1xmlA1 LEU 238 HB2 0.02 0.22 0.17 -0.04 1.64 2.01 1xmlA1 LEU 238 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 1xmlA1 LEU 238 HG 0.03 -0.03 0.04 -0.04 1.64 1.65 1xmlA1 LEU 238 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 1xmlA1 LEU 238 HD23 0.02 -0.00 0.02 -0.04 0.89 0.88 1xmlA1 PRO 239 HA 0.05 0.04 0.49 -0.51 4.44 4.52 1xmlA1 PRO 239 HB2 0.05 0.03 0.02 -0.04 2.28 2.33 1xmlA1 PRO 239 HB3 0.05 0.02 0.06 -0.04 2.02 2.10 1xmlA1 PRO 239 HG2 0.01 0.08 0.04 -0.04 2.03 2.13 1xmlA1 PRO 239 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1xmlA1 PRO 239 HD2 0.01 0.27 -0.17 -0.04 3.68 3.75 1xmlA1 PRO 239 HD3 0.01 0.14 0.07 -0.04 3.65 3.84 1xmlA1 LEU 240 H 0.07 0.21 -0.24 -0.55 8.37 7.87 1xmlA1 LEU 240 HA 0.10 0.17 0.47 -0.75 4.35 4.34 1xmlA1 LEU 240 HB2 0.10 0.08 0.20 -0.04 1.64 1.97 1xmlA1 LEU 240 HB3 0.10 0.10 0.18 -0.04 1.64 1.98 1xmlA1 LEU 240 HG 0.02 -0.06 -0.29 -0.04 1.64 1.27 1xmlA1 LEU 240 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.88 1xmlA1 LEU 240 HD23 0.06 0.03 0.02 -0.04 0.89 0.95 1xmlA1 LEU 241 H 0.03 0.57 -0.08 -0.55 8.37 8.33 1xmlA1 LEU 241 HA -0.07 0.01 0.30 -0.75 4.35 3.84 1xmlA1 LEU 241 HB2 -0.02 0.07 0.08 -0.04 1.64 1.73 1xmlA1 LEU 241 HB3 -0.07 -0.07 -0.03 -0.04 1.64 1.43 1xmlA1 LEU 241 HG 0.00 0.20 0.02 -0.04 1.64 1.82 1xmlA1 LEU 241 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1xmlA1 LEU 241 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 1xmlA1 ARG 242 H 0.01 0.67 -0.05 -0.55 8.46 8.54 1xmlA1 ARG 242 HA -0.11 -0.03 0.49 -0.75 4.34 3.94 1xmlA1 ARG 242 HB2 0.07 0.14 0.13 -0.04 1.90 2.20 1xmlA1 ARG 242 HB3 0.16 -0.07 0.00 -0.04 1.80 1.86 1xmlA1 ARG 242 HG2 0.03 -0.07 0.03 -0.04 1.67 1.62 1xmlA1 ARG 242 HG3 0.02 0.14 0.08 -0.04 1.67 1.87 1xmlA1 ARG 242 HD2 0.06 0.00 -0.13 -0.04 3.22 3.10 1xmlA1 ARG 242 HD3 0.09 -0.03 -0.03 -0.04 3.22 3.21 1xmlA1 ASN 243 H 0.06 0.57 -0.24 -0.55 8.53 8.37 1xmlA1 ASN 243 HA 0.18 -0.05 0.49 -0.75 4.76 4.62 1xmlA1 ASN 243 HB2 0.16 0.25 0.25 -0.04 2.88 3.50 1xmlA1 ASN 243 HB3 0.37 -0.08 0.00 -0.04 2.79 3.04 1xmlA1 ASN 243 HD21 0.12 -0.14 -0.04 -0.04 7.03 6.93 1xmlA1 ASN 243 HD22 0.18 0.48 0.05 -0.04 7.74 8.41 1xmlA1 ILE 244 H -0.11 0.63 -0.08 -0.55 8.25 8.14 1xmlA1 ILE 244 HA -1.07 0.00 0.32 -0.75 4.18 2.67 1xmlA1 ILE 244 HB -0.20 0.10 0.10 -0.04 1.89 1.85 1xmlA1 ILE 244 HG12 -0.72 -0.06 -0.13 -0.04 1.49 0.53 1xmlA1 ILE 244 HG13 -0.29 0.15 -0.04 -0.04 1.21 1.00 1xmlA1 ILE 244 HG23 -0.15 -0.02 -0.20 -0.04 0.93 0.52 1xmlA1 ILE 244 HD13 -0.09 -0.02 -0.17 -0.04 0.88 0.55 1xmlA1 LEU 245 H -0.14 0.55 -0.22 -0.55 8.37 8.02 1xmlA1 LEU 245 HA -0.07 -0.00 0.29 -0.75 4.35 3.81 1xmlA1 LEU 245 HB2 -0.20 0.01 0.05 -0.04 1.64 1.46 1xmlA1 LEU 245 HB3 -0.39 0.10 0.17 -0.04 1.64 1.48 1xmlA1 LEU 245 HG -0.28 0.02 -0.20 -0.04 1.64 1.13 1xmlA1 LEU 245 HD13 -0.12 -0.03 0.00 -0.04 0.93 0.74 1xmlA1 LEU 245 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.53 1xmlA1 HIS 246 H -0.07 0.66 -0.05 -0.55 8.41 8.40 1xmlA1 HIS 246 HA 0.04 0.03 0.41 -0.75 4.63 4.36 1xmlA1 HIS 246 HB2 0.05 0.10 0.17 -0.04 3.26 3.55 1xmlA1 HIS 246 HB3 0.04 -0.04 -0.01 -0.04 3.20 3.15 1xmlA1 HIS 246 HD2 0.03 -0.02 -0.04 -0.04 6.97 6.89 1xmlA1 HIS 246 HE1 0.02 -0.01 0.00 -0.04 7.75 7.71 1xmlA1 GLN 247 H 0.19 0.62 0.13 -0.55 8.47 8.85 1xmlA1 GLN 247 HA 0.04 0.01 0.43 -0.75 4.36 4.09 1xmlA1 GLN 247 HB2 0.52 0.15 0.03 -0.04 2.15 2.81 1xmlA1 GLN 247 HB3 0.19 -0.03 0.03 -0.04 2.02 2.17 1xmlA1 GLN 247 HG2 0.16 -0.02 0.02 -0.04 2.40 2.51 1xmlA1 GLN 247 HG3 0.22 -0.02 0.12 -0.04 2.39 2.66 1xmlA1 GLN 247 HE21 0.15 -0.02 0.00 -0.04 6.97 7.06 1xmlA1 GLN 247 HE22 0.15 -0.01 0.00 -0.04 7.69 7.79 1xmlA1 GLY 248 H 0.10 0.42 -0.30 -0.55 8.43 8.11 1xmlA1 GLY 248 HA2 -0.07 -0.00 0.43 -0.51 4.01 3.86 1xmlA1 GLY 248 HA3 -0.11 0.23 0.24 -0.51 4.01 3.85 1xmlA1 GLN 249 H 0.13 0.48 -0.20 -0.55 8.47 8.33 1xmlA1 GLN 249 HA 0.11 0.03 0.40 -0.75 4.36 4.15 1xmlA1 GLN 249 HB2 0.12 0.12 0.20 -0.04 2.15 2.55 1xmlA1 GLN 249 HB3 0.10 -0.13 0.03 -0.04 2.02 1.98 1xmlA1 GLN 249 HG2 0.21 -0.05 0.00 -0.04 2.40 2.52 1xmlA1 GLN 249 HG3 0.27 0.16 0.10 -0.04 2.39 2.88 1xmlA1 GLN 249 HE21 0.03 -0.10 -0.03 -0.04 6.97 6.83 1xmlA1 GLN 249 HE22 0.03 0.30 -0.02 -0.04 7.69 7.97 1xmlA1 GLU 250 H 0.01 0.58 -0.14 -0.55 8.60 8.50 1xmlA1 GLU 250 HA -0.01 -0.01 0.41 -0.75 4.29 3.92 1xmlA1 GLU 250 HB2 -0.04 0.10 0.15 -0.04 2.09 2.27 1xmlA1 GLU 250 HB3 -0.06 -0.01 -0.00 -0.04 1.99 1.88 1xmlA1 GLU 250 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 1xmlA1 GLU 250 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1xmlA1 ALA 251 H -0.24 0.46 -0.35 -0.55 8.40 7.73 1xmlA1 ALA 251 HA -0.24 0.03 0.48 -0.75 4.34 3.85 1xmlA1 ALA 251 HB3 -0.62 0.04 0.05 -0.04 1.41 0.84 1xmlA1 ILE 252 H -0.07 0.45 -0.23 -0.55 8.25 7.84 1xmlA1 ILE 252 HA 0.16 0.02 0.48 -0.75 4.18 4.09 1xmlA1 ILE 252 HB 0.05 0.15 0.12 -0.04 1.89 2.17 1xmlA1 ILE 252 HG12 0.19 -0.05 -0.07 -0.04 1.49 1.52 1xmlA1 ILE 252 HG13 -0.04 0.03 -0.05 -0.04 1.21 1.11 1xmlA1 ILE 252 HG23 0.19 0.00 -0.18 -0.04 0.93 0.89 1xmlA1 ILE 252 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.54 1xmlA1 LEU 253 H 0.00 0.50 -0.14 -0.55 8.37 8.19 1xmlA1 LEU 253 HA 0.03 0.00 0.38 -0.75 4.35 4.00 1xmlA1 LEU 253 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 1xmlA1 LEU 253 HB3 -0.01 0.15 0.13 -0.04 1.64 1.87 1xmlA1 LEU 253 HG -0.01 0.03 -0.25 -0.04 1.64 1.38 1xmlA1 LEU 253 HD13 -0.01 -0.05 -0.20 -0.04 0.93 0.63 1xmlA1 LEU 253 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1xmlA1 GLN 254 H -0.04 0.38 -0.32 -0.55 8.47 7.94 1xmlA1 GLN 254 HA -0.03 0.02 0.40 -0.75 4.36 4.00 1xmlA1 GLN 254 HB2 -0.04 0.05 0.14 -0.04 2.15 2.25 1xmlA1 GLN 254 HB3 -0.06 0.11 0.16 -0.04 2.02 2.20 1xmlA1 GLN 254 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.34 1xmlA1 GLN 254 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.31 1xmlA1 GLN 254 HE21 -0.03 0.00 -0.05 -0.04 6.97 6.85 1xmlA1 GLN 254 HE22 -0.02 -0.05 0.00 -0.04 7.69 7.58 1xmlA1 ARG 255 H -0.11 0.47 -0.05 -0.55 8.46 8.22 1xmlA1 ARG 255 HA -0.19 0.06 0.37 -0.75 4.34 3.82 1xmlA1 ARG 255 HB2 -0.23 0.03 0.12 -0.04 1.90 1.78 1xmlA1 ARG 255 HB3 -0.45 -0.01 0.16 -0.04 1.80 1.45 1xmlA1 ARG 255 HG2 -0.64 -0.03 -0.02 -0.04 1.67 0.94 1xmlA1 ARG 255 HG3 -1.65 -0.02 -0.22 -0.04 1.67 -0.25 1xmlA1 ARG 255 HD2 -0.26 -0.00 0.11 -0.04 3.22 3.02 1xmlA1 ARG 255 HD3 -0.19 0.03 0.05 -0.04 3.22 3.07 1xmlA1 TYR 256 H -0.01 0.52 -0.04 -0.55 8.29 8.21 1xmlA1 TYR 256 HA 0.06 0.23 0.85 -0.75 4.56 4.95 1xmlA1 TYR 256 HB2 0.10 0.03 0.02 -0.04 3.06 3.17 1xmlA1 TYR 256 HB3 0.15 -0.08 0.06 -0.04 2.98 3.07 1xmlA1 TYR 256 HD2 0.13 0.03 -0.03 -0.04 7.15 7.24 1xmlA1 TYR 256 HE2 0.07 0.02 -0.06 -0.04 6.85 6.83 1xmlA1 ARG 257 H 0.04 0.32 -0.28 -0.55 8.46 7.99 1xmlA1 ARG 257 HA 0.02 0.22 0.33 -0.75 4.34 4.16 1xmlA1 ARG 257 HB2 0.06 0.13 0.04 -0.04 1.90 2.08 1xmlA1 ARG 257 HB3 0.02 -0.11 0.20 -0.04 1.80 1.87 1xmlA1 ARG 257 HG2 0.02 0.09 -0.23 -0.04 1.67 1.51 1xmlA1 ARG 257 HG3 0.03 -0.05 -0.09 -0.04 1.67 1.52 1xmlA1 ARG 257 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1xmlA1 ARG 257 HD3 0.01 -0.10 0.03 -0.04 3.22 3.12 1xmlA1 MET 258 H 0.09 0.24 -0.30 -0.55 8.47 7.96 1xmlA1 MET 258 HA -0.09 0.10 0.76 -0.75 4.52 4.53 1xmlA1 MET 258 HB2 0.08 0.06 -0.13 -0.04 2.15 2.12 1xmlA1 MET 258 HB3 0.11 -0.02 -0.11 -0.04 2.03 1.98 1xmlA1 MET 258 HG2 0.06 -0.03 -0.30 -0.04 2.63 2.32 1xmlA1 MET 258 HG3 -0.02 0.02 -0.12 -0.04 2.56 2.39 1xmlA1 MET 258 HE3 0.10 0.00 -0.02 -0.04 2.10 2.15 1xmlA1 LYS 259 H -0.36 0.15 0.08 -0.55 8.42 7.74 1xmlA1 LYS 259 HA -0.04 0.14 0.51 -0.75 4.32 4.17 1xmlA1 LYS 259 HB2 -0.32 0.03 0.07 -0.04 1.87 1.61 1xmlA1 LYS 259 HB3 -0.01 -0.15 0.00 -0.04 1.79 1.59 1xmlA1 LYS 259 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 1xmlA1 LYS 259 HG3 -0.09 0.08 0.00 -0.04 1.46 1.42 1xmlA1 LYS 259 HD2 0.01 0.05 -0.00 -0.04 1.69 1.70 1xmlA1 LYS 259 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1xmlA1 LYS 259 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1xmlA1 LYS 259 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 1xmlA1 GLY 260 H 0.04 0.16 0.14 -0.55 8.43 8.22 1xmlA1 GLY 260 HA2 0.09 0.13 0.25 -0.51 4.01 3.97 1xmlA1 GLY 260 HA3 0.07 0.06 0.31 -0.51 4.01 3.95 1xmlA1 ASP 261 H 0.11 0.05 -0.18 -0.55 8.40 7.83 1xmlA1 ASP 261 HA 0.09 0.19 0.57 -0.75 4.63 4.72 1xmlA1 ASP 261 HB2 0.07 0.05 0.15 -0.04 2.71 2.93 1xmlA1 ASP 261 HB3 0.08 -0.02 0.07 -0.04 2.70 2.79 1xmlA1 HIS 262 H 0.27 0.38 -0.56 -0.55 8.41 7.95 1xmlA1 HIS 262 HA 0.03 0.14 0.82 -0.75 4.63 4.86 1xmlA1 HIS 262 HB2 0.04 0.23 -0.00 -0.04 3.26 3.50 1xmlA1 HIS 262 HB3 0.03 -0.09 0.14 -0.04 3.20 3.24 1xmlA1 HIS 262 HD2 0.03 0.00 0.03 -0.04 6.97 6.99 1xmlA1 HIS 262 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.67 1xmlA1 LEU 263 H 0.12 0.48 -0.16 -0.55 8.37 8.26 1xmlA1 LEU 263 HA 0.10 0.19 0.77 -0.75 4.35 4.66 1xmlA1 LEU 263 HB2 0.11 0.12 0.06 -0.04 1.64 1.88 1xmlA1 LEU 263 HB3 0.12 -0.02 -0.17 -0.04 1.64 1.53 1xmlA1 LEU 263 HG 0.11 0.03 -0.31 -0.04 1.64 1.43 1xmlA1 LEU 263 HD13 0.18 -0.02 -0.16 -0.04 0.93 0.89 1xmlA1 LEU 263 HD23 0.10 -0.00 -0.32 -0.04 0.89 0.63 1xmlA1 ARG 264 H 0.11 0.79 0.27 -0.55 8.46 9.07 1xmlA1 ARG 264 HA 0.06 0.05 0.75 -0.75 4.34 4.45 1xmlA1 ARG 264 HB2 0.10 0.16 0.02 -0.04 1.90 2.14 1xmlA1 ARG 264 HB3 0.30 -0.06 0.03 -0.04 1.80 2.04 1xmlA1 ARG 264 HG2 0.01 -0.09 -0.05 -0.04 1.67 1.51 1xmlA1 ARG 264 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.62 1xmlA1 ARG 264 HD2 -0.13 0.01 -0.09 -0.04 3.22 2.97 1xmlA1 ARG 264 HD3 -0.30 -0.06 -0.09 -0.04 3.22 2.73 1xmlA1 VAL 265 H 0.00 0.15 0.12 -0.55 8.24 7.96 1xmlA1 VAL 265 HA -0.43 0.53 1.14 -0.75 4.13 4.62 1xmlA1 VAL 265 HB -0.22 -0.16 0.19 -0.04 2.12 1.89 1xmlA1 VAL 265 HG13 -0.89 0.01 -0.10 -0.04 0.97 -0.05 1xmlA1 VAL 265 HG23 -0.22 0.03 -0.16 -0.04 0.95 0.56 1xmlA1 TYR 266 H -0.57 0.67 0.34 -0.55 8.29 8.18 1xmlA1 TYR 266 HA -0.12 0.02 1.00 -0.75 4.56 4.71 1xmlA1 TYR 266 HB2 -0.05 -0.01 -0.17 -0.04 3.06 2.79 1xmlA1 TYR 266 HB3 -0.08 -0.05 -0.45 -0.04 2.98 2.36 1xmlA1 TYR 266 HD2 -0.14 -0.03 -0.48 -0.04 7.15 6.45 1xmlA1 TYR 266 HE2 -0.38 0.04 -0.16 -0.04 6.85 6.31 1xmlA1 LEU 267 H 0.11 0.62 0.38 -0.55 8.37 8.94 1xmlA1 LEU 267 HA -0.10 0.20 1.10 -0.75 4.35 4.80 1xmlA1 LEU 267 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.64 1xmlA1 LEU 267 HB3 -0.11 0.08 0.13 -0.04 1.64 1.70 1xmlA1 LEU 267 HG -0.20 0.04 -0.10 -0.04 1.64 1.34 1xmlA1 LEU 267 HD13 -0.14 -0.02 -0.06 -0.04 0.93 0.67 1xmlA1 LEU 267 HD23 -0.22 0.00 -0.05 -0.04 0.89 0.58 1xmlA1 HIS 268 H 0.00 0.19 0.24 -0.55 8.41 8.30 1xmlA1 HIS 268 HA 0.14 0.35 0.91 -0.75 4.63 5.28 1xmlA1 HIS 268 HB2 0.05 -0.11 0.10 -0.04 3.26 3.25 1xmlA1 HIS 268 HB3 0.01 0.21 -0.14 -0.04 3.20 3.24 1xmlA1 HIS 268 HD2 0.09 0.06 -0.34 -0.04 6.97 6.73 1xmlA1 HIS 268 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.61 1xmlA1 TYR 269 H 0.26 0.76 0.15 -0.55 8.29 8.91 1xmlA1 TYR 269 HA -0.09 -0.04 0.45 -0.75 4.56 4.12 1xmlA1 TYR 269 HB2 -0.08 -0.08 -0.07 -0.04 3.06 2.79 1xmlA1 TYR 269 HB3 0.11 0.10 0.06 -0.04 2.98 3.20 1xmlA1 TYR 269 HD2 -0.03 -0.00 -0.04 -0.04 7.15 7.04 1xmlA1 TYR 269 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1xmlA1 LEU 270 H -0.59 0.07 0.09 -0.55 8.37 7.39 1xmlA1 LEU 270 HA -0.92 0.01 0.35 -0.75 4.35 3.04 1xmlA1 LEU 270 HB2 -0.42 0.01 0.12 -0.04 1.64 1.30 1xmlA1 LEU 270 HB3 -0.24 0.21 -0.13 -0.04 1.64 1.43 1xmlA1 LEU 270 HG -0.19 0.05 -0.00 -0.04 1.64 1.46 1xmlA1 LEU 270 HD13 -1.57 -0.02 -0.05 -0.04 0.93 -0.74 1xmlA1 LEU 270 HD23 -0.16 -0.00 -0.04 -0.04 0.89 0.65 1xmlA1 PRO 271 HA -0.03 0.06 0.58 -0.51 4.44 4.54 1xmlA1 PRO 271 HB2 -0.30 0.07 0.19 -0.04 2.28 2.20 1xmlA1 PRO 271 HB3 -0.28 0.07 0.21 -0.04 2.02 1.98 1xmlA1 PRO 271 HG2 -1.03 0.05 -0.12 -0.04 2.03 0.89 1xmlA1 PRO 271 HG3 -0.31 0.02 0.14 -0.04 2.03 1.84 1xmlA1 PRO 271 HD2 -0.30 0.07 0.14 -0.04 3.68 3.56 1xmlA1 PRO 271 HD3 -0.12 0.04 0.22 -0.04 3.65 3.75 1xmlA1 SER 272 H 0.06 0.10 0.16 -0.55 8.46 8.24 1xmlA1 SER 272 HA 0.03 0.13 0.56 -0.75 4.49 4.46 1xmlA1 SER 272 HB2 0.14 0.01 0.08 -0.04 3.95 4.14 1xmlA1 SER 272 HB3 0.13 0.01 0.09 -0.04 3.93 4.12 1xmlA1 TYR 273 H -0.21 0.13 0.02 -0.55 8.29 7.68 1xmlA1 TYR 273 HA 0.02 0.18 0.33 -0.75 4.56 4.33 1xmlA1 TYR 273 HB2 0.14 -0.05 0.07 -0.04 3.06 3.18 1xmlA1 TYR 273 HB3 0.22 0.10 -0.02 -0.04 2.98 3.23 1xmlA1 TYR 273 HD2 0.03 -0.04 -0.20 -0.04 7.15 6.90 1xmlA1 TYR 273 HE2 -0.20 0.05 -0.05 -0.04 6.85 6.62 1xmlA1 TYR 274 H 0.35 0.16 -0.01 -0.55 8.29 8.24 1xmlA1 TYR 274 HA 0.06 0.39 0.65 -0.75 4.56 4.91 1xmlA1 TYR 274 HB2 0.08 0.01 0.12 -0.04 3.06 3.23 1xmlA1 TYR 274 HB3 0.07 -0.05 0.15 -0.04 2.98 3.11 1xmlA1 TYR 274 HD2 0.07 -0.01 -0.13 -0.04 7.15 7.04 1xmlA1 TYR 274 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 1xmlA1 HIS 275 H 0.18 0.30 -0.20 -0.55 8.41 8.14 1xmlA1 HIS 275 HA 0.08 0.17 0.42 -0.75 4.63 4.54 1xmlA1 HIS 275 HB2 0.02 -0.02 0.04 -0.04 3.26 3.27 1xmlA1 HIS 275 HB3 0.12 -0.08 0.04 -0.04 3.20 3.23 1xmlA1 HIS 275 HD2 0.07 0.13 -0.40 -0.04 6.97 6.73 1xmlA1 HIS 275 HE1 0.13 0.05 -0.18 -0.04 7.75 7.71 1xmlA1 LEU 276 H -0.24 0.46 0.10 -0.55 8.37 8.15 1xmlA1 LEU 276 HA -0.16 -0.05 0.16 -0.75 4.35 3.55 1xmlA1 LEU 276 HB2 -0.19 0.02 -0.04 -0.04 1.64 1.38 1xmlA1 LEU 276 HB3 -0.15 -0.01 0.08 -0.04 1.64 1.52 1xmlA1 LEU 276 HG -0.15 0.04 -0.27 -0.04 1.64 1.22 1xmlA1 LEU 276 HD13 -0.22 -0.01 -0.18 -0.04 0.93 0.48 1xmlA1 LEU 276 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 1xmlA1 HIS 277 H -0.45 0.17 0.27 -0.55 8.41 7.86 1xmlA1 HIS 277 HA -0.05 0.29 0.96 -0.75 4.63 5.07 1xmlA1 HIS 277 HB2 -0.11 -0.01 0.05 -0.04 3.26 3.15 1xmlA1 HIS 277 HB3 0.04 0.09 0.04 -0.04 3.20 3.32 1xmlA1 HIS 277 HD2 -0.37 -0.00 -0.08 -0.04 6.97 6.47 1xmlA1 HIS 277 HE1 -1.03 0.17 0.15 -0.04 7.75 7.00 1xmlA1 VAL 278 H -0.05 0.64 0.39 -0.55 8.24 8.67 1xmlA1 VAL 278 HA -0.30 0.18 0.96 -0.75 4.13 4.21 1xmlA1 VAL 278 HB -0.08 -0.03 0.09 -0.04 2.12 2.06 1xmlA1 VAL 278 HG13 -0.45 0.01 -0.20 -0.04 0.97 0.29 1xmlA1 VAL 278 HG23 -0.17 -0.01 -0.19 -0.04 0.95 0.53 1xmlA1 HIS 279 H -0.46 0.74 0.45 -0.55 8.41 8.60 1xmlA1 HIS 279 HA -0.25 0.25 0.93 -0.75 4.63 4.80 1xmlA1 HIS 279 HB2 -1.71 -0.05 0.15 -0.04 3.26 1.62 1xmlA1 HIS 279 HB3 -0.57 0.04 -0.01 -0.04 3.20 2.61 1xmlA1 HIS 279 HD2 -0.57 0.01 0.07 -0.04 6.97 6.45 1xmlA1 HIS 279 HE1 0.11 -0.02 -0.04 -0.04 7.75 7.76 1xmlA1 PHE 280 H 0.09 0.76 0.37 -0.55 8.34 9.00 1xmlA1 PHE 280 HA -0.06 0.22 0.89 -0.75 4.62 4.93 1xmlA1 PHE 280 HB2 -0.06 -0.08 0.11 -0.04 3.15 3.08 1xmlA1 PHE 280 HB3 -0.03 0.00 -0.07 -0.04 3.06 2.93 1xmlA1 PHE 280 HD2 -0.07 0.04 -0.24 -0.04 7.28 6.97 1xmlA1 PHE 280 HE2 -0.10 -0.01 -0.16 -0.04 7.38 7.07 1xmlA1 PHE 280 HZ -0.20 0.16 -0.16 -0.04 7.32 7.08 1xmlA1 THR 281 H 0.13 0.60 0.27 -0.55 8.28 8.73 1xmlA1 THR 281 HA 0.15 0.33 0.98 -0.75 4.39 5.09 1xmlA1 THR 281 HB 0.49 0.10 0.16 -0.04 4.32 5.02 1xmlA1 THR 281 HG23 0.39 0.01 -0.28 -0.04 1.22 1.30 1xmlA1 ALA 282 H 0.01 0.51 0.20 -0.55 8.40 8.57 1xmlA1 ALA 282 HA 0.06 0.15 0.57 -0.75 4.34 4.36 1xmlA1 ALA 282 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 1xmlA1 LEU 283 H 0.06 0.60 0.32 -0.55 8.37 8.81 1xmlA1 LEU 283 HA 0.04 0.08 0.50 -0.75 4.35 4.21 1xmlA1 LEU 283 HB2 0.02 0.15 0.06 -0.04 1.64 1.82 1xmlA1 LEU 283 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1xmlA1 LEU 283 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 1xmlA1 LEU 283 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1xmlA1 LEU 283 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.77 1xmlA1 GLY 284 H 0.04 0.07 -0.12 -0.55 8.43 7.88 1xmlA1 GLY 284 HA2 0.03 0.07 0.36 -0.51 4.01 3.97 1xmlA1 GLY 284 HA3 0.03 -0.03 0.31 -0.51 4.01 3.82 1xmlA1 PHE 285 H 0.16 0.32 -0.75 -0.55 8.34 7.52 1xmlA1 PHE 285 HA -0.04 0.12 0.33 -0.75 4.62 4.28 1xmlA1 PHE 285 HB2 -0.08 0.00 0.06 -0.04 3.15 3.10 1xmlA1 PHE 285 HB3 -0.05 0.07 0.04 -0.04 3.06 3.08 1xmlA1 PHE 285 HD2 -0.11 0.04 0.01 -0.04 7.28 7.18 1xmlA1 PHE 285 HE2 -0.38 -0.03 -0.02 -0.04 7.38 6.91 1xmlA1 PHE 285 HZ -0.18 -0.03 -0.02 -0.04 7.32 7.04 1xmlA1 ARG 294 HA -0.06 -0.03 0.27 -0.75 4.34 3.77 1xmlA1 ARG 294 HB2 -0.08 -0.02 0.12 -0.04 1.90 1.88 1xmlA1 ARG 294 HB3 -0.09 -0.10 0.24 -0.04 1.80 1.81 1xmlA1 ARG 294 HG2 -0.12 -0.03 0.51 -0.04 1.67 1.99 1xmlA1 ARG 294 HG3 -0.32 0.00 0.01 -0.04 1.67 1.32 1xmlA1 ARG 294 HD2 -0.16 -0.01 0.02 -0.04 3.22 3.03 1xmlA1 ARG 294 HD3 -0.12 0.00 -0.08 -0.04 3.22 2.97 1xmlA1 ALA 295 H -0.10 0.08 0.16 -0.55 8.40 7.99 1xmlA1 ALA 295 HA 0.28 0.26 0.55 -0.75 4.34 4.68 1xmlA1 ALA 295 HB3 -0.19 -0.03 -0.11 -0.04 1.41 1.04 1xmlA1 HIS 296 H 0.21 0.50 0.30 -0.55 8.41 8.88 1xmlA1 HIS 296 HA 0.04 0.13 0.86 -0.75 4.63 4.91 1xmlA1 HIS 296 HB2 0.01 -0.07 0.08 -0.04 3.26 3.25 1xmlA1 HIS 296 HB3 0.03 -0.02 -0.05 -0.04 3.20 3.11 1xmlA1 HIS 296 HD2 0.13 0.02 -0.20 -0.04 6.97 6.88 1xmlA1 HIS 296 HE1 0.14 -0.03 -0.02 -0.04 7.75 7.80 1xmlA1 LEU 297 H 0.05 0.19 0.13 -0.55 8.37 8.19 1xmlA1 LEU 297 HA 0.07 0.20 0.51 -0.75 4.35 4.38 1xmlA1 LEU 297 HB2 0.02 -0.05 0.19 -0.04 1.64 1.76 1xmlA1 LEU 297 HB3 0.00 -0.05 0.12 -0.04 1.64 1.67 1xmlA1 LEU 297 HG -0.02 0.02 0.05 -0.04 1.64 1.65 1xmlA1 LEU 297 HD13 -0.01 0.02 0.04 -0.04 0.93 0.93 1xmlA1 LEU 297 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1xmlA1 LEU 298 H -0.04 0.76 0.47 -0.55 8.37 9.01 1xmlA1 LEU 298 HA -0.08 0.06 0.34 -0.75 4.35 3.92 1xmlA1 LEU 298 HB2 -0.18 0.09 -0.05 -0.04 1.64 1.47 1xmlA1 LEU 298 HB3 -0.15 -0.00 0.02 -0.04 1.64 1.47 1xmlA1 LEU 298 HG -0.18 0.01 -0.07 -0.04 1.64 1.37 1xmlA1 LEU 298 HD13 -0.20 0.02 -0.09 -0.04 0.93 0.61 1xmlA1 LEU 298 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.69 1xmlA1 ALA 299 H -0.05 0.16 -0.06 -0.55 8.40 7.90 1xmlA1 ALA 299 HA -0.06 0.09 0.43 -0.75 4.34 4.05 1xmlA1 ALA 299 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1xmlA1 GLU 300 H -0.00 0.13 -0.30 -0.55 8.60 7.88 1xmlA1 GLU 300 HA -0.01 0.09 0.61 -0.75 4.29 4.22 1xmlA1 GLU 300 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 1xmlA1 GLU 300 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 1xmlA1 GLU 300 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 1xmlA1 GLU 300 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1xmlA1 VAL 301 H 0.01 0.52 -0.07 -0.55 8.24 8.14 1xmlA1 VAL 301 HA 0.13 0.04 0.42 -0.75 4.13 3.97 1xmlA1 VAL 301 HB -0.07 0.11 0.13 -0.04 2.12 2.25 1xmlA1 VAL 301 HG13 -0.22 -0.01 -0.16 -0.04 0.97 0.55 1xmlA1 VAL 301 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.75 1xmlA1 ILE 302 H -0.03 0.50 -0.24 -0.55 8.25 7.94 1xmlA1 ILE 302 HA -0.00 0.02 0.33 -0.75 4.18 3.77 1xmlA1 ILE 302 HB -0.03 0.13 0.14 -0.04 1.89 2.09 1xmlA1 ILE 302 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1xmlA1 ILE 302 HG13 -0.06 0.06 -0.01 -0.04 1.21 1.16 1xmlA1 ILE 302 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1xmlA1 ILE 302 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.52 1xmlA1 GLU 303 H -0.01 0.39 -0.15 -0.55 8.60 8.28 1xmlA1 GLU 303 HA -0.01 0.02 0.39 -0.75 4.29 3.94 1xmlA1 GLU 303 HB2 -0.01 0.05 0.18 -0.04 2.09 2.26 1xmlA1 GLU 303 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.94 1xmlA1 GLU 303 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1xmlA1 GLU 303 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1xmlA1 ASN 304 H -0.06 0.61 -0.21 -0.55 8.53 8.33 1xmlA1 ASN 304 HA -0.16 0.00 0.48 -0.75 4.76 4.32 1xmlA1 ASN 304 HB2 -0.18 0.15 0.14 -0.04 2.88 2.95 1xmlA1 ASN 304 HB3 -1.00 -0.06 -0.01 -0.04 2.79 1.67 1xmlA1 ASN 304 HD21 -0.08 -0.06 -0.09 -0.04 7.03 6.76 1xmlA1 ASN 304 HD22 -0.11 -0.02 -0.09 -0.04 7.74 7.48 1xmlA1 LEU 305 H 0.00 0.47 -0.23 -0.55 8.37 8.07 1xmlA1 LEU 305 HA 0.03 0.13 0.32 -0.75 4.35 4.07 1xmlA1 LEU 305 HB2 0.03 0.14 0.09 -0.04 1.64 1.86 1xmlA1 LEU 305 HB3 0.05 -0.10 -0.12 -0.04 1.64 1.42 1xmlA1 LEU 305 HG 0.19 0.09 -0.04 -0.04 1.64 1.84 1xmlA1 LEU 305 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.68 1xmlA1 LEU 305 HD23 0.16 -0.02 -0.20 -0.04 0.89 0.80 1xmlA1 GLU 306 H -0.00 0.44 -0.16 -0.55 8.60 8.33 1xmlA1 GLU 306 HA 0.01 0.01 0.45 -0.75 4.29 4.00 1xmlA1 GLU 306 HB2 -0.00 0.09 0.12 -0.04 2.09 2.26 1xmlA1 GLU 306 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 1xmlA1 GLU 306 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1xmlA1 GLU 306 HG3 0.01 0.09 0.02 -0.04 2.34 2.41 1xmlA1 CYS 307 H -0.01 0.36 -0.34 -0.55 8.50 7.95 1xmlA1 CYS 307 HA 0.00 0.05 0.55 -0.75 4.58 4.43 1xmlA1 CYS 307 HB2 -0.02 0.08 0.13 -0.04 2.97 3.12 1xmlA1 CYS 307 HB3 0.00 -0.08 0.01 -0.04 2.97 2.86 1xmlA1 ASP 308 H -0.00 0.57 -0.16 -0.55 8.40 8.26 1xmlA1 ASP 308 HA 0.01 0.13 0.80 -0.75 4.63 4.82 1xmlA1 ASP 308 HB2 0.04 0.05 -0.14 -0.04 2.71 2.62 1xmlA1 ASP 308 HB3 0.09 0.05 0.17 -0.04 2.70 2.97 1xmlA1 PRO 309 HA 0.03 0.16 0.50 -0.51 4.44 4.63 1xmlA1 PRO 309 HB2 0.02 -0.02 0.07 -0.04 2.28 2.30 1xmlA1 PRO 309 HB3 0.02 -0.01 0.15 -0.04 2.02 2.13 1xmlA1 PRO 309 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1xmlA1 PRO 309 HG3 0.01 0.12 0.07 -0.04 2.03 2.19 1xmlA1 PRO 309 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1xmlA1 PRO 309 HD3 0.01 0.28 -0.10 -0.04 3.65 3.81 1xmlA1 ARG 310 H 0.02 0.12 -0.28 -0.55 8.46 7.76 1xmlA1 ARG 310 HA 0.03 0.22 0.70 -0.75 4.34 4.54 1xmlA1 ARG 310 HB2 -0.01 0.02 0.03 -0.04 1.90 1.91 1xmlA1 ARG 310 HB3 0.00 -0.01 0.13 -0.04 1.80 1.89 1xmlA1 ARG 310 HG2 0.02 0.02 -0.17 -0.04 1.67 1.50 1xmlA1 ARG 310 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 1xmlA1 ARG 310 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1xmlA1 ARG 310 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1xmlA1 HIS 311 H 0.06 0.59 -0.37 -0.55 8.41 8.15 1xmlA1 HIS 311 HA -0.16 -0.03 0.24 -0.75 4.63 3.92 1xmlA1 HIS 311 HB2 -0.18 0.22 0.11 -0.04 3.26 3.37 1xmlA1 HIS 311 HB3 -0.36 0.00 0.01 -0.04 3.20 2.81 1xmlA1 HIS 311 HD2 -1.73 0.02 -0.35 -0.04 6.97 4.87 1xmlA1 HIS 311 HE1 -0.13 -0.00 -0.02 -0.04 7.75 7.55 1xmlA1 TYR 312 H 0.10 0.23 -0.14 -0.55 8.29 7.93 1xmlA1 TYR 312 HA -0.04 0.08 0.40 -0.75 4.56 4.24 1xmlA1 TYR 312 HB2 -0.06 0.21 0.09 -0.04 3.06 3.25 1xmlA1 TYR 312 HB3 -0.17 0.02 0.05 -0.04 2.98 2.84 1xmlA1 TYR 312 HD2 -0.10 0.05 -0.08 -0.04 7.15 6.97 1xmlA1 TYR 312 HE2 -0.17 0.05 -0.05 -0.04 6.85 6.64 1xmlA1 GLN 313 H 0.02 0.19 -0.26 -0.55 8.47 7.87 1xmlA1 GLN 313 HA -0.00 0.21 0.99 -0.75 4.36 4.81 1xmlA1 GLN 313 HB2 0.02 0.00 0.10 -0.04 2.15 2.24 1xmlA1 GLN 313 HB3 0.04 -0.06 0.07 -0.04 2.02 2.03 1xmlA1 GLN 313 HG2 0.05 -0.07 0.01 -0.04 2.40 2.35 1xmlA1 GLN 313 HG3 0.04 0.15 0.03 -0.04 2.39 2.57 1xmlA1 GLN 313 HE21 0.08 0.35 -0.36 -0.04 6.97 7.00 1xmlA1 GLN 313 HE22 0.02 0.50 -0.15 -0.04 7.69 8.02 1xmlA1 GLN 314 H -0.07 0.34 -0.01 -0.55 8.47 8.18 1xmlA1 GLN 314 HA -0.02 0.09 0.76 -0.75 4.36 4.43 1xmlA1 GLN 314 HB2 -0.09 0.03 0.02 -0.04 2.15 2.07 1xmlA1 GLN 314 HB3 -0.06 -0.06 0.01 -0.04 2.02 1.87 1xmlA1 GLN 314 HG2 -0.01 0.00 -0.08 -0.04 2.40 2.27 1xmlA1 GLN 314 HG3 -0.02 0.07 -0.03 -0.04 2.39 2.37 1xmlA1 GLN 314 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1xmlA1 GLN 314 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 1xmlA1 ARG 315 H -0.21 0.54 0.16 -0.55 8.46 8.39 1xmlA1 ARG 315 HA -0.15 0.01 0.39 -0.75 4.34 3.84 1xmlA1 ARG 315 HB2 -0.51 0.14 0.06 -0.04 1.90 1.55 1xmlA1 ARG 315 HB3 -0.31 -0.01 0.06 -0.04 1.80 1.50 1xmlA1 ARG 315 HG2 -0.52 -0.02 0.11 -0.04 1.67 1.20 1xmlA1 ARG 315 HG3 -1.16 -0.03 0.03 -0.04 1.67 0.48 1xmlA1 ARG 315 HD2 -0.18 -0.00 -0.00 -0.04 3.22 2.99 1xmlA1 ARG 315 HD3 -0.20 -0.03 -0.05 -0.04 3.22 2.90 1xmlA1 THR 316 H -0.07 0.09 0.16 -0.55 8.28 7.91 1xmlA1 THR 316 HA 0.02 0.22 0.64 -0.75 4.39 4.52 1xmlA1 THR 316 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 1xmlA1 THR 316 HG23 0.02 -0.00 -0.42 -0.04 1.22 0.78 1xmlA1 MET 317 H 0.12 0.65 0.28 -0.55 8.47 8.97 1xmlA1 MET 317 HA 0.17 0.15 0.85 -0.75 4.52 4.93 1xmlA1 MET 317 HB2 0.38 -0.03 0.06 -0.04 2.15 2.51 1xmlA1 MET 317 HB3 0.43 0.05 -0.05 -0.04 2.03 2.42 1xmlA1 MET 317 HG2 -0.02 0.10 -0.23 -0.04 2.63 2.45 1xmlA1 MET 317 HG3 -0.32 -0.05 -0.08 -0.04 2.56 2.07 1xmlA1 MET 317 HE3 -0.30 -0.01 -0.07 -0.04 2.10 1.68 1xmlA1 THR 318 H 0.26 0.24 0.17 -0.55 8.28 8.40 1xmlA1 THR 318 HA -0.04 0.29 1.16 -0.75 4.39 5.05 1xmlA1 THR 318 HB 0.08 0.01 0.12 -0.04 4.32 4.48 1xmlA1 THR 318 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.03 1xmlA1 PHE 319 H -0.41 0.57 0.39 -0.55 8.34 8.33 1xmlA1 PHE 319 HA 0.02 0.21 0.64 -0.75 4.62 4.74 1xmlA1 PHE 319 HB2 -0.02 -0.02 0.27 -0.04 3.15 3.33 1xmlA1 PHE 319 HB3 0.08 0.35 0.06 -0.04 3.06 3.52 1xmlA1 PHE 319 HD2 0.11 0.08 -0.45 -0.04 7.28 6.97 1xmlA1 PHE 319 HE2 0.15 -0.03 -0.16 -0.04 7.38 7.30 1xmlA1 PHE 319 HZ 0.09 -0.04 -0.13 -0.04 7.32 7.20 1xmlA1 ALA 320 H 0.15 0.22 0.22 -0.55 8.40 8.44 1xmlA1 ALA 320 HA -0.00 0.29 0.93 -0.75 4.34 4.80 1xmlA1 ALA 320 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1xmlA1 LEU 321 H 0.02 0.66 0.34 -0.55 8.37 8.84 1xmlA1 LEU 321 HA 0.08 0.13 0.67 -0.75 4.35 4.47 1xmlA1 LEU 321 HB2 0.04 0.05 0.03 -0.04 1.64 1.73 1xmlA1 LEU 321 HB3 0.07 -0.03 0.09 -0.04 1.64 1.73 1xmlA1 LEU 321 HG 0.28 0.02 -0.39 -0.04 1.64 1.51 1xmlA1 LEU 321 HD13 0.17 -0.03 -0.15 -0.04 0.93 0.87 1xmlA1 LEU 321 HD23 0.18 0.01 0.03 -0.04 0.89 1.07 1xmlA1 ARG 322 H 0.03 0.12 0.13 -0.55 8.46 8.18 1xmlA1 ARG 322 HA 0.00 0.21 0.61 -0.75 4.34 4.41 1xmlA1 ARG 322 HB2 0.01 -0.08 0.09 -0.04 1.90 1.88 1xmlA1 ARG 322 HB3 -0.00 -0.00 0.10 -0.04 1.80 1.86 1xmlA1 ARG 322 HG2 -0.01 0.04 0.03 -0.04 1.67 1.68 1xmlA1 ARG 322 HG3 0.01 -0.02 0.08 -0.04 1.67 1.69 1xmlA1 ARG 322 HD2 -0.02 0.09 0.01 -0.04 3.22 3.27 1xmlA1 ARG 322 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 1xmlA1 ALA 323 H -0.00 0.54 0.34 -0.55 8.40 8.74 1xmlA1 ALA 323 HA -0.00 0.07 0.28 -0.75 4.34 3.94 1xmlA1 ALA 323 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1xmlA1 ASP 324 H 0.00 0.02 -0.27 -0.55 8.40 7.61 1xmlA1 ASP 324 HA -0.00 0.21 0.69 -0.75 4.63 4.78 1xmlA1 ASP 324 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 1xmlA1 ASP 324 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 1xmlA1 ASP 325 H 0.01 0.44 -0.39 -0.55 8.40 7.91 1xmlA1 ASP 325 HA 0.03 0.12 0.48 -0.75 4.63 4.51 1xmlA1 ASP 325 HB2 0.04 -0.03 0.15 -0.04 2.71 2.83 1xmlA1 ASP 325 HB3 0.03 -0.02 0.12 -0.04 2.70 2.79 1xmlA1 PRO 326 HA -0.04 0.10 0.44 -0.51 4.44 4.42 1xmlA1 PRO 326 HB2 -0.09 0.02 0.04 -0.04 2.28 2.21 1xmlA1 PRO 326 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 1xmlA1 PRO 326 HG2 0.08 0.05 0.10 -0.04 2.03 2.22 1xmlA1 PRO 326 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 1xmlA1 PRO 326 HD2 0.07 0.04 0.23 -0.04 3.68 3.99 1xmlA1 PRO 326 HD3 0.03 0.27 0.31 -0.04 3.65 4.22 1xmlA1 LEU 327 H -0.07 0.14 -0.20 -0.55 8.37 7.70 1xmlA1 LEU 327 HA -0.28 0.09 0.39 -0.75 4.35 3.80 1xmlA1 LEU 327 HB2 0.07 0.05 0.04 -0.04 1.64 1.77 1xmlA1 LEU 327 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.63 1xmlA1 LEU 327 HG 0.12 -0.00 -0.32 -0.04 1.64 1.40 1xmlA1 LEU 327 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.92 1xmlA1 LEU 327 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 1xmlA1 LEU 328 H 0.00 0.21 -0.34 -0.55 8.37 7.69 1xmlA1 LEU 328 HA 0.01 0.01 0.33 -0.75 4.35 3.95 1xmlA1 LEU 328 HB2 0.02 -0.05 0.04 -0.04 1.64 1.60 1xmlA1 LEU 328 HB3 -0.00 0.22 0.05 -0.04 1.64 1.87 1xmlA1 LEU 328 HG -0.02 -0.02 -0.26 -0.04 1.64 1.31 1xmlA1 LEU 328 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1xmlA1 LEU 328 HD23 -0.01 0.06 -0.10 -0.04 0.89 0.80 1xmlA1 LYS 329 H -0.03 0.38 -0.17 -0.55 8.42 8.05 1xmlA1 LYS 329 HA -0.02 0.02 0.43 -0.75 4.32 4.00 1xmlA1 LYS 329 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 1xmlA1 LYS 329 HB3 -0.04 0.13 0.12 -0.04 1.79 1.97 1xmlA1 LYS 329 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.37 1xmlA1 LYS 329 HG3 -0.02 -0.03 -0.15 -0.04 1.46 1.22 1xmlA1 LYS 329 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.63 1xmlA1 LYS 329 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1xmlA1 LYS 329 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1xmlA1 LYS 329 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xmlA1 LEU 330 H -0.07 0.46 -0.20 -0.55 8.37 8.01 1xmlA1 LEU 330 HA -0.04 0.02 0.34 -0.75 4.35 3.91 1xmlA1 LEU 330 HB2 -0.11 0.07 0.12 -0.04 1.64 1.68 1xmlA1 LEU 330 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.50 1xmlA1 LEU 330 HG -0.13 0.11 0.01 -0.04 1.64 1.59 1xmlA1 LEU 330 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.52 1xmlA1 LEU 330 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1xmlA1 LEU 331 H -0.02 0.54 -0.19 -0.55 8.37 8.16 1xmlA1 LEU 331 HA 0.01 0.02 0.46 -0.75 4.35 4.09 1xmlA1 LEU 331 HB2 0.00 0.11 0.09 -0.04 1.64 1.81 1xmlA1 LEU 331 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.52 1xmlA1 LEU 331 HG 0.05 0.06 -0.04 -0.04 1.64 1.67 1xmlA1 LEU 331 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 1xmlA1 LEU 331 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 1xmlA1 GLN 332 H -0.02 0.61 -0.06 -0.55 8.47 8.46 1xmlA1 GLN 332 HA -0.02 0.02 0.50 -0.75 4.36 4.11 1xmlA1 GLN 332 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 1xmlA1 GLN 332 HB3 -0.02 -0.05 -0.00 -0.04 2.02 1.91 1xmlA1 GLN 332 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.32 1xmlA1 GLN 332 HG3 -0.03 0.07 0.05 -0.04 2.39 2.44 1xmlA1 GLN 332 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1xmlA1 GLN 332 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 1xmlA1 GLU 333 H -0.01 0.54 -0.16 -0.55 8.60 8.42 1xmlA1 GLU 333 HA -0.01 -0.01 0.40 -0.75 4.29 3.92 1xmlA1 GLU 333 HB2 -0.01 0.10 0.12 -0.04 2.09 2.26 1xmlA1 GLU 333 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1xmlA1 GLU 333 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 1xmlA1 GLU 333 HG3 -0.02 0.15 0.08 -0.04 2.34 2.52 1xmlA1 ALA 334 H -0.01 0.39 -0.18 -0.55 8.40 8.06 1xmlA1 ALA 334 HA -0.00 0.03 0.47 -0.75 4.34 4.08 1xmlA1 ALA 334 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1xmlA1 GLN 335 H -0.00 0.31 -0.37 -0.55 8.47 7.86 1xmlA1 GLN 335 HA -0.00 0.04 0.52 -0.75 4.36 4.17 1xmlA1 GLN 335 HB2 -0.01 0.07 0.14 -0.04 2.15 2.31 1xmlA1 GLN 335 HB3 -0.01 -0.09 0.10 -0.04 2.02 1.98 1xmlA1 GLN 335 HG2 0.00 -0.10 0.04 -0.04 2.40 2.31 1xmlA1 GLN 335 HG3 0.00 0.09 0.07 -0.04 2.39 2.52 1xmlA1 GLN 335 HE21 -0.02 0.17 0.08 -0.04 6.97 7.16 1xmlA1 GLN 335 HE22 0.01 -0.19 0.11 -0.04 7.69 7.59 1xmlA1 GLN 336 H -0.01 0.24 -0.36 -0.55 8.47 7.80 1xmlA1 GLN 336 HA -0.01 0.11 0.52 -0.75 4.36 4.23 1xmlA1 GLN 336 HB2 -0.01 -0.08 0.05 -0.04 2.15 2.07 1xmlA1 GLN 336 HB3 -0.01 0.15 0.05 -0.04 2.02 2.16 1xmlA1 GLN 336 HG2 -0.01 0.21 0.14 -0.04 2.40 2.70 1xmlA1 GLN 336 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.33 1xmlA1 GLN 336 HE21 -0.01 -0.07 -0.12 -0.04 6.97 6.73 1xmlA1 GLN 336 HE22 -0.01 0.23 -0.41 -0.04 7.69 7.46