============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 1 0.900 39.824 16.429 79.251 -99.200 -91.000 HIS 14 0.900 34.623 41.428 55.276 -99.200 -91.000 HIS 27 0.900 27.811 49.297 47.450 -99.200 -91.000 PHE 32 1.000 30.310 39.810 59.119 -99.200 -91.000 TYR 34 0.840 27.148 30.282 67.845 -99.200 -91.000 HIS 39 0.900 32.210 15.787 66.407 -99.200 -91.000 PHE 41 1.000 38.634 24.622 67.790 -99.200 -91.000 HIS 45 0.900 42.425 22.893 63.264 -99.200 -91.000 PHE 48 1.000 34.901 30.071 63.688 -99.200 -91.000 HIS 55 0.900 32.450 33.221 50.823 -99.200 -91.000 PHE 64 1.000 24.620 35.829 56.409 -99.200 -91.000 HIS 80 0.900 23.873 32.172 65.383 -99.200 -91.000 PHE 84 1.000 23.017 45.258 57.713 -99.200 -91.000 TYR 86 0.840 18.553 48.973 54.803 -99.200 -91.000 PHE 87 1.000 22.606 55.392 57.175 -99.200 -91.000 TYR 103 0.840 14.980 52.626 60.112 -99.200 -91.000 PHE 107 1.000 19.959 41.142 56.553 -99.200 -91.000 HIS 113 0.900 18.872 18.640 63.509 -99.200 -91.000 TYR 117 0.840 20.432 29.753 55.332 -99.200 -91.000 PHE 119 1.000 18.068 36.139 56.429 -99.200 -91.000 TYR 139 0.840 -2.099 72.635 81.455 -99.200 -91.000 HIS 142 0.900 5.896 60.694 80.248 -99.200 -91.000 HIS 147 0.900 16.216 52.484 70.481 -99.200 -91.000 PHE 157 1.000 13.640 39.568 49.606 -99.200 -91.000 TRP 159 1.040 11.728 43.984 49.282 -99.200 -91.000 TRP6 159 1.020 13.955 44.180 48.502 -99.200 -91.000 TYR 176 0.840 8.314 61.165 59.247 -99.200 -91.000 TYR 186 0.840 0.872 63.928 60.347 -99.200 -91.000 TYR 192 0.840 -2.795 65.152 73.409 -99.200 -91.000 PHE 197 1.000 0.110 52.933 79.592 -99.200 -91.000 HIS 211 0.900 -3.495 36.983 62.107 -99.200 -91.000 TYR 218 0.840 5.539 36.919 66.784 -99.200 -91.000 PHE 225 1.000 16.164 53.777 75.043 -99.200 -91.000 HIS 229 0.900 9.240 57.586 86.278 -99.200 -91.000 HIS 231 0.900 12.461 53.529 85.475 -99.200 -91.000 TYR 234 0.840 12.426 44.436 79.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5rA1 HIS 20 HA 0.01 -0.04 0.20 -0.75 4.63 4.05 2r5rA1 HIS 20 HB2 0.01 -0.01 -0.07 -0.04 3.26 3.15 2r5rA1 HIS 20 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 2r5rA1 HIS 20 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2r5rA1 HIS 20 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2r5rA1 ILE 21 H -0.04 0.20 0.09 -0.55 8.25 7.95 2r5rA1 ILE 21 HA 0.05 0.14 0.95 -0.75 4.18 4.57 2r5rA1 ILE 21 HB 0.08 -0.01 0.01 -0.04 1.89 1.94 2r5rA1 ILE 21 HG12 0.09 0.02 -0.09 -0.04 1.49 1.47 2r5rA1 ILE 21 HG13 0.31 -0.10 -0.19 -0.04 1.21 1.19 2r5rA1 ILE 21 HG23 0.03 0.03 -0.00 -0.04 0.93 0.95 2r5rA1 ILE 21 HD13 0.12 -0.00 -0.02 -0.04 0.88 0.93 2r5rA1 ALA 22 H 0.00 0.11 0.11 -0.55 8.40 8.07 2r5rA1 ALA 22 HA -0.04 0.08 0.47 -0.75 4.34 4.11 2r5rA1 ALA 22 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 2r5rA1 ILE 23 H -0.04 0.19 0.19 -0.55 8.25 8.04 2r5rA1 ILE 23 HA -0.03 0.03 0.70 -0.75 4.18 4.12 2r5rA1 ILE 23 HB -0.03 0.04 0.17 -0.04 1.89 2.04 2r5rA1 ILE 23 HG12 0.01 0.01 0.01 -0.04 1.49 1.47 2r5rA1 ILE 23 HG13 -0.02 -0.03 0.06 -0.04 1.21 1.19 2r5rA1 ILE 23 HG23 -0.12 0.01 -0.27 -0.04 0.93 0.51 2r5rA1 ILE 23 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 2r5rA1 ASP 24 H -0.05 0.13 0.19 -0.55 8.40 8.12 2r5rA1 ASP 24 HA -0.05 0.06 0.49 -0.75 4.63 4.38 2r5rA1 ASP 24 HB2 -0.06 -0.02 0.16 -0.04 2.71 2.74 2r5rA1 ASP 24 HB3 -0.06 0.01 0.02 -0.04 2.70 2.64 2r5rA1 ARG 25 H -0.09 0.14 0.09 -0.55 8.46 8.04 2r5rA1 ARG 25 HA -0.06 0.31 0.40 -0.75 4.34 4.23 2r5rA1 ARG 25 HB2 -0.08 0.08 -0.07 -0.04 1.90 1.79 2r5rA1 ARG 25 HB3 -0.08 0.06 -0.02 -0.04 1.80 1.72 2r5rA1 ARG 25 HG2 -0.23 -0.08 -0.16 -0.04 1.67 1.17 2r5rA1 ARG 25 HG3 -0.22 -0.04 -0.13 -0.04 1.67 1.24 2r5rA1 ARG 25 HD2 -0.68 -0.01 -0.22 -0.04 3.22 2.27 2r5rA1 ARG 25 HD3 -1.10 0.07 -0.21 -0.04 3.22 1.94 2r5rA1 VAL 26 H -0.06 0.56 0.27 -0.55 8.24 8.47 2r5rA1 VAL 26 HA -0.09 0.11 0.72 -0.75 4.13 4.12 2r5rA1 VAL 26 HB -0.20 0.02 0.01 -0.04 2.12 1.91 2r5rA1 VAL 26 HG13 -0.31 -0.01 -0.08 -0.04 0.97 0.53 2r5rA1 VAL 26 HG23 -0.64 0.01 -0.01 -0.04 0.95 0.27 2r5rA1 GLY 27 H -0.07 0.29 0.19 -0.55 8.43 8.30 2r5rA1 GLY 27 HA2 -0.74 0.09 0.42 -0.51 4.01 3.27 2r5rA1 GLY 27 HA3 -0.21 0.14 0.43 -0.51 4.01 3.86 2r5rA1 ILE 28 H -0.67 0.24 0.20 -0.55 8.25 7.48 2r5rA1 ILE 28 HA -0.09 0.17 0.89 -0.75 4.18 4.40 2r5rA1 ILE 28 HB -0.02 0.05 0.12 -0.04 1.89 2.00 2r5rA1 ILE 28 HG12 -0.03 0.09 -0.47 -0.04 1.49 1.04 2r5rA1 ILE 28 HG13 0.01 -0.01 -0.13 -0.04 1.21 1.05 2r5rA1 ILE 28 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.71 2r5rA1 ILE 28 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.60 2r5rA1 LYS 29 H -0.02 0.23 0.16 -0.55 8.42 8.24 2r5rA1 LYS 29 HA 0.03 0.26 0.68 -0.75 4.32 4.54 2r5rA1 LYS 29 HB2 0.02 -0.06 0.16 -0.04 1.87 1.95 2r5rA1 LYS 29 HB3 0.00 0.06 -0.06 -0.04 1.79 1.75 2r5rA1 LYS 29 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.28 2r5rA1 LYS 29 HG3 0.00 0.02 -0.15 -0.04 1.46 1.29 2r5rA1 LYS 29 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 2r5rA1 LYS 29 HD3 -0.03 0.02 -0.12 -0.04 1.68 1.51 2r5rA1 LYS 29 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2r5rA1 LYS 29 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2r5rA1 ALA 30 H 0.05 0.22 0.17 -0.55 8.40 8.29 2r5rA1 ALA 30 HA 0.06 -0.02 0.37 -0.75 4.34 3.99 2r5rA1 ALA 30 HB3 0.03 0.02 0.05 -0.04 1.41 1.48 2r5rA1 ILE 31 H 0.14 0.11 0.06 -0.55 8.25 8.01 2r5rA1 ILE 31 HA 0.10 0.08 0.78 -0.75 4.18 4.38 2r5rA1 ILE 31 HB 0.07 0.10 -0.16 -0.04 1.89 1.86 2r5rA1 ILE 31 HG12 0.08 0.04 -0.20 -0.04 1.49 1.37 2r5rA1 ILE 31 HG13 0.10 0.05 -0.03 -0.04 1.21 1.29 2r5rA1 ILE 31 HG23 0.12 -0.03 -0.23 -0.04 0.93 0.75 2r5rA1 ILE 31 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 2r5rA1 ARG 32 H 0.12 0.08 0.11 -0.55 8.46 8.22 2r5rA1 ARG 32 HA 0.24 0.32 0.68 -0.75 4.34 4.83 2r5rA1 ARG 32 HB2 0.10 -0.03 0.07 -0.04 1.90 1.99 2r5rA1 ARG 32 HB3 0.12 -0.01 -0.00 -0.04 1.80 1.87 2r5rA1 ARG 32 HG2 0.11 0.01 -0.07 -0.04 1.67 1.68 2r5rA1 ARG 32 HG3 0.08 -0.03 0.01 -0.04 1.67 1.69 2r5rA1 ARG 32 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 2r5rA1 ARG 32 HD3 0.08 0.03 -0.09 -0.04 3.22 3.20 2r5rA1 HIS 33 H 0.32 0.37 0.26 -0.55 8.41 8.81 2r5rA1 HIS 33 HA 0.10 0.05 0.52 -0.75 4.63 4.56 2r5rA1 HIS 33 HB2 -0.01 0.10 -0.25 -0.04 3.26 3.06 2r5rA1 HIS 33 HB3 0.21 -0.04 0.01 -0.04 3.20 3.33 2r5rA1 HIS 33 HD2 -0.06 -0.07 -0.02 -0.04 6.97 6.79 2r5rA1 HIS 33 HE1 0.05 0.07 -0.07 -0.04 7.75 7.75 2r5rA1 PRO 34 HA 0.14 0.07 0.78 -0.51 4.44 4.92 2r5rA1 PRO 34 HB2 0.06 0.10 0.14 -0.04 2.28 2.54 2r5rA1 PRO 34 HB3 0.06 0.01 0.14 -0.04 2.02 2.20 2r5rA1 PRO 34 HG2 -0.08 0.04 0.11 -0.04 2.03 2.06 2r5rA1 PRO 34 HG3 -0.01 -0.03 0.10 -0.04 2.03 2.05 2r5rA1 PRO 34 HD2 -0.66 0.25 0.30 -0.04 3.68 3.53 2r5rA1 PRO 34 HD3 -0.17 0.07 0.20 -0.04 3.65 3.71 2r5rA1 VAL 35 H 0.12 0.65 0.38 -0.55 8.24 8.84 2r5rA1 VAL 35 HA 0.18 0.11 0.90 -0.75 4.13 4.57 2r5rA1 VAL 35 HB -0.02 0.01 0.03 -0.04 2.12 2.10 2r5rA1 VAL 35 HG13 0.30 0.05 -0.16 -0.04 0.97 1.13 2r5rA1 VAL 35 HG23 -0.12 -0.05 -0.26 -0.04 0.95 0.48 2r5rA1 VAL 36 H 0.06 0.63 0.17 -0.55 8.24 8.55 2r5rA1 VAL 36 HA -0.04 0.37 0.99 -0.75 4.13 4.70 2r5rA1 VAL 36 HB 0.13 0.02 -0.16 -0.04 2.12 2.08 2r5rA1 VAL 36 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 2r5rA1 VAL 36 HG23 -0.10 -0.01 -0.16 -0.04 0.95 0.64 2r5rA1 VAL 37 H -0.05 0.60 0.32 -0.55 8.24 8.55 2r5rA1 VAL 37 HA 0.10 0.10 0.98 -0.75 4.13 4.55 2r5rA1 VAL 37 HB 0.19 -0.06 0.05 -0.04 2.12 2.26 2r5rA1 VAL 37 HG13 0.31 0.03 -0.04 -0.04 0.97 1.22 2r5rA1 VAL 37 HG23 -0.55 0.04 -0.25 -0.04 0.95 0.15 2r5rA1 ALA 38 H 0.22 0.12 0.18 -0.55 8.40 8.37 2r5rA1 ALA 38 HA 0.16 0.13 0.78 -0.75 4.34 4.66 2r5rA1 ALA 38 HB3 0.31 0.02 0.13 -0.04 1.41 1.83 2r5rA1 ASP 39 H 0.13 0.17 -0.32 -0.55 8.40 7.83 2r5rA1 ASP 39 HA 0.22 0.05 0.58 -0.75 4.63 4.72 2r5rA1 ASP 39 HB2 -0.00 0.06 -0.38 -0.04 2.71 2.35 2r5rA1 ASP 39 HB3 -0.05 -0.06 -0.18 -0.04 2.70 2.37 2r5rA1 LYS 40 H -0.26 0.09 0.08 -0.55 8.42 7.77 2r5rA1 LYS 40 HA -2.60 0.11 0.52 -0.75 4.32 1.60 2r5rA1 LYS 40 HB2 -0.76 -0.11 0.12 -0.04 1.87 1.09 2r5rA1 LYS 40 HB3 -0.45 -0.01 0.09 -0.04 1.79 1.38 2r5rA1 LYS 40 HG2 -0.67 0.06 -0.13 -0.04 1.46 0.68 2r5rA1 LYS 40 HG3 -2.08 -0.01 0.04 -0.04 1.46 -0.62 2r5rA1 LYS 40 HD2 -0.24 -0.11 -0.03 -0.04 1.69 1.27 2r5rA1 LYS 40 HD3 -0.23 0.06 -0.06 -0.04 1.68 1.41 2r5rA1 LYS 40 HE2 -0.10 0.05 -0.02 -0.04 2.99 2.88 2r5rA1 LYS 40 HE3 0.02 -0.05 0.00 -0.04 2.99 2.91 2r5rA1 GLY 41 H -0.23 0.05 -0.08 -0.55 8.43 7.62 2r5rA1 GLY 41 HA2 -0.14 0.08 0.58 -0.51 4.01 4.02 2r5rA1 GLY 41 HA3 -0.11 0.03 0.31 -0.51 4.01 3.73 2r5rA1 GLY 42 H -0.11 0.25 0.10 -0.55 8.43 8.13 2r5rA1 GLY 42 HA2 0.00 0.03 0.29 -0.51 4.01 3.83 2r5rA1 GLY 42 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 2r5rA1 GLY 43 H 0.06 0.26 0.17 -0.55 8.43 8.37 2r5rA1 GLY 43 HA2 0.03 0.03 0.31 -0.51 4.01 3.88 2r5rA1 GLY 43 HA3 0.02 0.18 0.76 -0.51 4.01 4.45 2r5rA1 SER 44 H -0.00 0.34 0.22 -0.55 8.46 8.47 2r5rA1 SER 44 HA 0.05 -0.04 0.62 -0.75 4.49 4.36 2r5rA1 SER 44 HB2 -0.08 0.02 -0.14 -0.04 3.95 3.71 2r5rA1 SER 44 HB3 0.03 0.11 -0.01 -0.04 3.93 4.02 2r5rA1 GLN 45 H -0.00 0.94 0.40 -0.55 8.47 9.27 2r5rA1 GLN 45 HA -0.09 0.13 0.93 -0.75 4.36 4.57 2r5rA1 GLN 45 HB2 0.06 0.01 0.16 -0.04 2.15 2.34 2r5rA1 GLN 45 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 2r5rA1 GLN 45 HG2 -0.04 0.04 0.04 -0.04 2.40 2.40 2r5rA1 GLN 45 HG3 -0.06 -0.07 -0.08 -0.04 2.39 2.14 2r5rA1 GLN 45 HE21 -1.19 0.14 0.15 -0.04 6.97 6.03 2r5rA1 GLN 45 HE22 -0.37 -0.07 0.02 -0.04 7.69 7.23 2r5rA1 HIS 46 H 0.03 0.19 0.17 -0.55 8.41 8.25 2r5rA1 HIS 46 HA 0.03 0.27 1.05 -0.75 4.63 5.23 2r5rA1 HIS 46 HB2 0.02 -0.03 0.24 -0.04 3.26 3.45 2r5rA1 HIS 46 HB3 0.03 0.06 0.10 -0.04 3.20 3.34 2r5rA1 HIS 46 HD2 0.02 0.00 0.06 -0.04 6.97 7.00 2r5rA1 HIS 46 HE1 0.04 -0.02 -0.09 -0.04 7.75 7.63 2r5rA1 THR 47 H 0.06 0.50 0.19 -0.55 8.28 8.48 2r5rA1 THR 47 HA 0.11 0.16 0.87 -0.75 4.39 4.78 2r5rA1 THR 47 HB 0.15 -0.04 -0.15 -0.04 4.32 4.24 2r5rA1 THR 47 HG23 0.01 0.05 -0.13 -0.04 1.22 1.11 2r5rA1 VAL 48 H 0.13 0.24 0.21 -0.55 8.24 8.27 2r5rA1 VAL 48 HA 0.14 0.12 0.99 -0.75 4.13 4.62 2r5rA1 VAL 48 HB 0.09 0.02 -0.13 -0.04 2.12 2.07 2r5rA1 VAL 48 HG13 0.10 -0.01 0.05 -0.04 0.97 1.07 2r5rA1 VAL 48 HG23 0.12 0.00 -0.22 -0.04 0.95 0.81 2r5rA1 ALA 49 H 0.22 0.60 0.27 -0.55 8.40 8.95 2r5rA1 ALA 49 HA 0.13 0.31 1.11 -0.75 4.34 5.13 2r5rA1 ALA 49 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.31 2r5rA1 GLN 50 H 0.01 0.72 0.43 -0.55 8.47 9.08 2r5rA1 GLN 50 HA 0.15 0.00 0.65 -0.75 4.36 4.41 2r5rA1 GLN 50 HB2 0.04 -0.02 0.12 -0.04 2.15 2.25 2r5rA1 GLN 50 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 2r5rA1 GLN 50 HG2 0.04 -0.02 -0.04 -0.04 2.40 2.34 2r5rA1 GLN 50 HG3 0.08 -0.09 0.02 -0.04 2.39 2.35 2r5rA1 GLN 50 HE21 0.06 0.02 -0.09 -0.04 6.97 6.92 2r5rA1 GLN 50 HE22 0.07 -0.15 -0.05 -0.04 7.69 7.52 2r5rA1 PHE 51 H 0.28 0.08 0.20 -0.55 8.34 8.34 2r5rA1 PHE 51 HA 0.07 0.48 1.14 -0.75 4.62 5.56 2r5rA1 PHE 51 HB2 0.05 0.10 0.11 -0.04 3.15 3.37 2r5rA1 PHE 51 HB3 0.02 -0.07 0.01 -0.04 3.06 2.98 2r5rA1 PHE 51 HD2 0.06 0.08 -0.01 -0.04 7.28 7.36 2r5rA1 PHE 51 HE2 0.12 -0.00 -0.06 -0.04 7.38 7.40 2r5rA1 PHE 51 HZ 0.11 -0.08 -0.10 -0.04 7.32 7.20 2r5rA1 ASN 52 H 0.16 0.44 0.19 -0.55 8.53 8.78 2r5rA1 ASN 52 HA 0.07 0.23 0.60 -0.75 4.76 4.90 2r5rA1 ASN 52 HB2 0.07 -0.05 -0.16 -0.04 2.88 2.70 2r5rA1 ASN 52 HB3 0.11 0.00 0.01 -0.04 2.79 2.87 2r5rA1 ASN 52 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.90 2r5rA1 ASN 52 HD22 0.03 -0.06 -0.05 -0.04 7.74 7.63 2r5rA1 TYR 54 HA -0.18 -0.05 0.46 -0.75 4.56 4.04 2r5rA1 TYR 54 HB2 -0.08 0.01 -0.18 -0.04 3.06 2.76 2r5rA1 TYR 54 HB3 -0.15 -0.11 -0.07 -0.04 2.98 2.61 2r5rA1 TYR 54 HD2 -0.07 -0.00 -0.42 -0.04 7.15 6.61 2r5rA1 TYR 54 HE2 -0.33 -0.02 -0.20 -0.04 6.85 6.26 2r5rA1 VAL 55 H 0.27 0.51 0.33 -0.55 8.24 8.80 2r5rA1 VAL 55 HA 0.13 0.19 1.09 -0.75 4.13 4.78 2r5rA1 VAL 55 HB 0.07 0.06 -0.02 -0.04 2.12 2.19 2r5rA1 VAL 55 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.92 2r5rA1 VAL 55 HG23 0.15 -0.03 0.03 -0.04 0.95 1.06 2r5rA1 ASN 56 H 0.10 0.63 0.32 -0.55 8.53 9.03 2r5rA1 ASN 56 HA 0.03 0.24 0.99 -0.75 4.76 5.26 2r5rA1 ASN 56 HB2 0.05 -0.07 0.15 -0.04 2.88 2.97 2r5rA1 ASN 56 HB3 0.02 -0.01 0.11 -0.04 2.79 2.87 2r5rA1 ASN 56 HD21 0.21 -0.01 -0.12 -0.04 7.03 7.07 2r5rA1 ASN 56 HD22 0.08 -0.05 -0.05 -0.04 7.74 7.68 2r5rA1 LEU 57 H -0.04 0.65 0.30 -0.55 8.37 8.74 2r5rA1 LEU 57 HA -0.10 0.31 0.44 -0.75 4.35 4.24 2r5rA1 LEU 57 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.54 2r5rA1 LEU 57 HB3 -0.15 -0.05 0.17 -0.04 1.64 1.57 2r5rA1 LEU 57 HG -0.05 0.05 0.07 -0.04 1.64 1.67 2r5rA1 LEU 57 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2r5rA1 LEU 57 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2r5rA1 PRO 58 HA 0.02 0.23 0.50 -0.51 4.44 4.68 2r5rA1 PRO 58 HB2 0.04 -0.02 -0.08 -0.04 2.28 2.19 2r5rA1 PRO 58 HB3 -0.06 0.08 -0.02 -0.04 2.02 1.98 2r5rA1 PRO 58 HG2 -0.14 -0.10 0.02 -0.04 2.03 1.77 2r5rA1 PRO 58 HG3 -0.34 -0.03 -0.04 -0.04 2.03 1.58 2r5rA1 PRO 58 HD2 -0.11 0.26 0.05 -0.04 3.68 3.84 2r5rA1 PRO 58 HD3 -0.08 0.19 -0.24 -0.04 3.65 3.48 2r5rA1 HIS 59 H 0.19 0.51 0.26 -0.55 8.41 8.82 2r5rA1 HIS 59 HA 0.05 0.04 0.81 -0.75 4.63 4.78 2r5rA1 HIS 59 HB2 0.03 0.10 0.20 -0.04 3.26 3.55 2r5rA1 HIS 59 HB3 0.03 -0.11 0.06 -0.04 3.20 3.14 2r5rA1 HIS 59 HD2 0.02 -0.08 0.02 -0.04 6.97 6.89 2r5rA1 HIS 59 HE1 0.02 -0.08 0.09 -0.04 7.75 7.74 2r5rA1 ASN 60 H 0.12 0.12 0.13 -0.55 8.53 8.36 2r5rA1 ASN 60 HA 0.08 0.01 0.26 -0.75 4.76 4.35 2r5rA1 ASN 60 HB2 0.06 -0.03 0.10 -0.04 2.88 2.96 2r5rA1 ASN 60 HB3 0.09 -0.04 -0.09 -0.04 2.79 2.71 2r5rA1 ASN 60 HD21 0.07 -0.06 -0.04 -0.04 7.03 6.96 2r5rA1 ASN 60 HD22 0.12 0.38 -0.28 -0.04 7.74 7.92 2r5rA1 PHE 61 H 0.22 0.10 -0.43 -0.55 8.34 7.68 2r5rA1 PHE 61 HA 0.16 0.11 0.30 -0.75 4.62 4.43 2r5rA1 PHE 61 HB2 0.05 0.10 -0.16 -0.04 3.15 3.10 2r5rA1 PHE 61 HB3 0.03 -0.06 0.01 -0.04 3.06 3.00 2r5rA1 PHE 61 HD2 0.07 0.01 -0.10 -0.04 7.28 7.21 2r5rA1 PHE 61 HE2 0.07 -0.00 -0.09 -0.04 7.38 7.32 2r5rA1 PHE 61 HZ 0.13 -0.00 -0.12 -0.04 7.32 7.28 2r5rA1 LYS 62 H -0.14 0.23 0.28 -0.55 8.42 8.24 2r5rA1 LYS 62 HA -0.30 0.11 0.80 -0.75 4.32 4.18 2r5rA1 LYS 62 HB2 -1.01 0.04 0.20 -0.04 1.87 1.06 2r5rA1 LYS 62 HB3 -0.49 -0.14 0.06 -0.04 1.79 1.18 2r5rA1 LYS 62 HG2 -0.17 -0.04 0.05 -0.04 1.46 1.25 2r5rA1 LYS 62 HG3 -0.14 0.02 0.02 -0.04 1.46 1.31 2r5rA1 LYS 62 HD2 0.01 0.37 0.06 -0.04 1.69 2.09 2r5rA1 LYS 62 HD3 0.10 -0.02 0.10 -0.04 1.68 1.81 2r5rA1 LYS 62 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.88 2r5rA1 LYS 62 HE3 0.04 0.04 0.03 -0.04 2.99 3.06 2r5rA1 GLY 63 H -0.28 0.18 0.14 -0.55 8.43 7.92 2r5rA1 GLY 63 HA2 -0.26 0.10 0.26 -0.51 4.01 3.60 2r5rA1 GLY 63 HA3 -0.13 0.03 0.31 -0.51 4.01 3.71 2r5rA1 THR 64 H -0.36 -0.01 -0.47 -0.55 8.28 6.89 2r5rA1 THR 64 HA -0.09 0.09 0.47 -0.75 4.39 4.10 2r5rA1 THR 64 HB -0.10 0.03 0.02 -0.04 4.32 4.23 2r5rA1 THR 64 HG23 -0.12 -0.02 0.01 -0.04 1.22 1.05 2r5rA1 HIS 65 H -0.53 0.51 -0.19 -0.55 8.41 7.65 2r5rA1 HIS 65 HA -0.06 0.05 0.19 -0.75 4.63 4.06 2r5rA1 HIS 65 HB2 -0.38 0.12 0.13 -0.04 3.26 3.10 2r5rA1 HIS 65 HB3 -0.00 0.02 0.13 -0.04 3.20 3.30 2r5rA1 HIS 65 HD2 -0.21 -0.06 0.17 -0.04 6.97 6.82 2r5rA1 HIS 65 HE1 -0.06 -0.03 0.01 -0.04 7.75 7.63 2r5rA1 SER 67 HA 0.13 -0.10 0.30 -0.75 4.49 4.06 2r5rA1 SER 67 HB2 0.06 -0.05 0.11 -0.04 3.95 4.03 2r5rA1 SER 67 HB3 0.07 0.00 0.13 -0.04 3.93 4.09 2r5rA1 ARG 68 H 0.06 0.62 0.35 -0.55 8.46 8.94 2r5rA1 ARG 68 HA -0.01 0.03 0.59 -0.75 4.34 4.20 2r5rA1 ARG 68 HB2 -0.16 0.19 0.16 -0.04 1.90 2.06 2r5rA1 ARG 68 HB3 -0.13 -0.04 0.03 -0.04 1.80 1.61 2r5rA1 ARG 68 HG2 -0.02 -0.09 -0.02 -0.04 1.67 1.50 2r5rA1 ARG 68 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 2r5rA1 ARG 68 HD2 -0.14 0.11 0.05 -0.04 3.22 3.20 2r5rA1 ARG 68 HD3 -0.13 -0.02 0.05 -0.04 3.22 3.07 2r5rA1 PHE 69 H 0.07 0.21 -0.00 -0.55 8.34 8.06 2r5rA1 PHE 69 HA 0.01 0.13 0.44 -0.75 4.62 4.45 2r5rA1 PHE 69 HB2 0.05 -0.04 0.03 -0.04 3.15 3.15 2r5rA1 PHE 69 HB3 0.02 0.04 -0.08 -0.04 3.06 2.99 2r5rA1 PHE 69 HD2 0.05 0.02 -0.08 -0.04 7.28 7.23 2r5rA1 PHE 69 HE2 0.02 0.06 -0.16 -0.04 7.38 7.27 2r5rA1 PHE 69 HZ 0.00 0.11 -0.03 -0.04 7.32 7.36 2r5rA1 VAL 70 H 0.17 0.12 -0.29 -0.55 8.24 7.70 2r5rA1 VAL 70 HA 0.06 0.07 0.29 -0.75 4.13 3.80 2r5rA1 VAL 70 HB 0.07 0.14 0.01 -0.04 2.12 2.30 2r5rA1 VAL 70 HG13 0.06 0.00 -0.03 -0.04 0.97 0.96 2r5rA1 VAL 70 HG23 0.10 -0.01 0.02 -0.04 0.95 1.02 2r5rA1 GLU 71 H 0.05 0.33 -0.34 -0.55 8.60 8.09 2r5rA1 GLU 71 HA 0.03 0.01 0.40 -0.75 4.29 3.98 2r5rA1 GLU 71 HB2 0.01 0.20 0.23 -0.04 2.09 2.49 2r5rA1 GLU 71 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.90 2r5rA1 GLU 71 HG2 0.02 -0.06 0.03 -0.04 2.34 2.28 2r5rA1 GLU 71 HG3 0.03 0.23 0.08 -0.04 2.34 2.64 2r5rA1 ILE 72 H 0.02 0.61 -0.09 -0.55 8.25 8.24 2r5rA1 ILE 72 HA 0.05 -0.03 0.32 -0.75 4.18 3.77 2r5rA1 ILE 72 HB 0.03 0.12 0.13 -0.04 1.89 2.13 2r5rA1 ILE 72 HG12 -0.01 -0.09 0.05 -0.04 1.49 1.40 2r5rA1 ILE 72 HG13 -0.02 0.14 0.14 -0.04 1.21 1.42 2r5rA1 ILE 72 HG23 0.03 0.00 -0.05 -0.04 0.93 0.88 2r5rA1 ILE 72 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 2r5rA1 LEU 73 H 0.00 0.49 -0.29 -0.55 8.37 8.02 2r5rA1 LEU 73 HA -0.19 -0.02 0.35 -0.75 4.35 3.74 2r5rA1 LEU 73 HB2 -0.12 0.07 0.04 -0.04 1.64 1.60 2r5rA1 LEU 73 HB3 -0.09 0.08 0.01 -0.04 1.64 1.60 2r5rA1 LEU 73 HG -0.68 0.01 -0.04 -0.04 1.64 0.89 2r5rA1 LEU 73 HD13 -0.89 -0.01 -0.03 -0.04 0.93 -0.05 2r5rA1 LEU 73 HD23 -0.31 -0.00 -0.10 -0.04 0.89 0.44 2r5rA1 ASN 74 H 0.02 0.44 -0.27 -0.55 8.53 8.17 2r5rA1 ASN 74 HA 0.13 0.15 0.70 -0.75 4.76 4.98 2r5rA1 ASN 74 HB2 0.05 0.12 0.12 -0.04 2.88 3.13 2r5rA1 ASN 74 HB3 0.06 -0.09 0.02 -0.04 2.79 2.74 2r5rA1 ASN 74 HD21 0.08 -0.10 -0.03 -0.04 7.03 6.95 2r5rA1 ASN 74 HD22 0.05 0.58 0.08 -0.04 7.74 8.41 2r5rA1 SER 75 H 0.06 0.39 -0.14 -0.55 8.46 8.22 2r5rA1 SER 75 HA 0.01 0.01 0.34 -0.75 4.49 4.09 2r5rA1 SER 75 HB2 -0.06 -0.11 0.06 -0.04 3.95 3.81 2r5rA1 SER 75 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 2r5rA1 HIS 76 H 0.18 0.17 -0.54 -0.55 8.41 7.69 2r5rA1 HIS 76 HA 0.01 0.08 0.68 -0.75 4.63 4.64 2r5rA1 HIS 76 HB2 -0.01 0.18 0.08 -0.04 3.26 3.47 2r5rA1 HIS 76 HB3 0.03 -0.23 0.18 -0.04 3.20 3.13 2r5rA1 HIS 76 HD2 0.02 -0.09 0.02 -0.04 6.97 6.87 2r5rA1 HIS 76 HE1 -0.02 0.02 -0.13 -0.04 7.75 7.58 2r5rA1 GLU 77 H 0.19 0.02 0.02 -0.55 8.60 8.29 2r5rA1 GLU 77 HA 0.09 0.20 0.67 -0.75 4.29 4.50 2r5rA1 GLU 77 HB2 0.13 0.12 -0.06 -0.04 2.09 2.24 2r5rA1 GLU 77 HB3 0.10 -0.16 0.12 -0.04 1.99 2.00 2r5rA1 GLU 77 HG2 0.11 -0.06 -0.03 -0.04 2.34 2.32 2r5rA1 GLU 77 HG3 0.08 -0.02 0.03 -0.04 2.34 2.39 2r5rA1 ARG 78 H 0.08 0.06 0.12 -0.55 8.46 8.17 2r5rA1 ARG 78 HA 0.08 0.16 0.57 -0.75 4.34 4.40 2r5rA1 ARG 78 HB2 0.04 0.03 0.12 -0.04 1.90 2.04 2r5rA1 ARG 78 HB3 0.05 -0.09 0.14 -0.04 1.80 1.85 2r5rA1 ARG 78 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.58 2r5rA1 ARG 78 HG3 0.03 0.01 -0.27 -0.04 1.67 1.40 2r5rA1 ARG 78 HD2 -0.04 0.09 0.12 -0.04 3.22 3.35 2r5rA1 ARG 78 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 2r5rA1 GLU 79 H 0.11 0.01 -0.09 -0.55 8.60 8.09 2r5rA1 GLU 79 HA 0.19 0.41 0.62 -0.75 4.29 4.76 2r5rA1 GLU 79 HB2 0.13 -0.10 -0.01 -0.04 2.09 2.07 2r5rA1 GLU 79 HB3 0.15 -0.01 -0.37 -0.04 1.99 1.73 2r5rA1 GLU 79 HG2 0.11 0.09 -0.18 -0.04 2.34 2.31 2r5rA1 GLU 79 HG3 0.08 -0.08 -0.24 -0.04 2.34 2.05 2r5rA1 ILE 80 H 0.27 0.70 0.19 -0.55 8.25 8.86 2r5rA1 ILE 80 HA 0.12 -0.06 0.53 -0.75 4.18 4.02 2r5rA1 ILE 80 HB 0.24 0.07 0.13 -0.04 1.89 2.29 2r5rA1 ILE 80 HG12 -0.05 -0.13 0.02 -0.04 1.49 1.29 2r5rA1 ILE 80 HG13 0.01 0.11 -0.06 -0.04 1.21 1.24 2r5rA1 ILE 80 HG23 0.17 -0.02 -0.11 -0.04 0.93 0.93 2r5rA1 ILE 80 HD13 -0.66 0.09 0.03 -0.04 0.88 0.30 2r5rA1 SER 81 H 0.11 0.08 0.25 -0.55 8.46 8.36 2r5rA1 SER 81 HA 0.07 0.32 0.90 -0.75 4.49 5.02 2r5rA1 SER 81 HB2 0.07 0.13 0.11 -0.04 3.95 4.21 2r5rA1 SER 81 HB3 0.06 -0.08 0.14 -0.04 3.93 4.01 2r5rA1 VAL 82 H 0.00 0.24 0.24 -0.55 8.24 8.17 2r5rA1 VAL 82 HA -0.34 0.18 0.49 -0.75 4.13 3.71 2r5rA1 VAL 82 HB -0.24 -0.03 0.04 -0.04 2.12 1.86 2r5rA1 VAL 82 HG13 -0.70 0.02 0.03 -0.04 0.97 0.28 2r5rA1 VAL 82 HG23 0.08 0.03 0.15 -0.04 0.95 1.17 2r5rA1 GLU 83 H -0.04 0.05 -0.11 -0.55 8.60 7.95 2r5rA1 GLU 83 HA -0.09 0.10 0.40 -0.75 4.29 3.95 2r5rA1 GLU 83 HB2 0.01 0.02 -0.01 -0.04 2.09 2.06 2r5rA1 GLU 83 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 2r5rA1 GLU 83 HG2 -0.02 -0.13 0.11 -0.04 2.34 2.26 2r5rA1 GLU 83 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 2r5rA1 SER 84 H 0.06 0.19 -0.44 -0.55 8.46 7.73 2r5rA1 SER 84 HA 0.04 0.02 0.32 -0.75 4.49 4.12 2r5rA1 SER 84 HB2 0.04 0.22 0.04 -0.04 3.95 4.21 2r5rA1 SER 84 HB3 -0.28 0.02 0.09 -0.04 3.93 3.72 2r5rA1 PHE 85 H 0.32 0.38 -0.47 -0.55 8.34 8.02 2r5rA1 PHE 85 HA -0.02 0.02 0.24 -0.75 4.62 4.12 2r5rA1 PHE 85 HB2 0.00 0.24 0.09 -0.04 3.15 3.43 2r5rA1 PHE 85 HB3 0.11 -0.02 -0.05 -0.04 3.06 3.06 2r5rA1 PHE 85 HD2 0.20 -0.05 -0.05 -0.04 7.28 7.35 2r5rA1 PHE 85 HE2 0.23 0.03 -0.25 -0.04 7.38 7.34 2r5rA1 PHE 85 HZ 0.22 0.08 -0.11 -0.04 7.32 7.48 2r5rA1 GLU 86 H -0.04 0.28 -0.47 -0.55 8.60 7.82 2r5rA1 GLU 86 HA -0.34 0.10 0.47 -0.75 4.29 3.76 2r5rA1 GLU 86 HB2 -0.19 0.05 0.12 -0.04 2.09 2.03 2r5rA1 GLU 86 HB3 -0.08 -0.07 0.13 -0.04 1.99 1.92 2r5rA1 GLU 86 HG2 -0.11 -0.02 0.00 -0.04 2.34 2.17 2r5rA1 GLU 86 HG3 -0.12 0.02 -0.08 -0.04 2.34 2.12 2r5rA1 GLU 87 H -0.00 0.16 0.06 -0.55 8.60 8.27 2r5rA1 GLU 87 HA 0.01 0.07 0.40 -0.75 4.29 4.02 2r5rA1 GLU 87 HB2 0.28 0.06 0.05 -0.04 2.09 2.44 2r5rA1 GLU 87 HB3 0.10 0.02 0.04 -0.04 1.99 2.10 2r5rA1 GLU 87 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 2r5rA1 GLU 87 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2r5rA1 ILE 88 H -0.06 0.53 -0.13 -0.55 8.25 8.03 2r5rA1 ILE 88 HA -0.01 0.03 0.28 -0.75 4.18 3.73 2r5rA1 ILE 88 HB -0.17 -0.02 -0.07 -0.04 1.89 1.59 2r5rA1 ILE 88 HG12 -0.69 0.04 -0.06 -0.04 1.49 0.74 2r5rA1 ILE 88 HG13 -0.42 0.19 -0.05 -0.04 1.21 0.89 2r5rA1 ILE 88 HG23 -0.14 0.02 -0.21 -0.04 0.93 0.56 2r5rA1 ILE 88 HD13 -0.21 -0.03 -0.18 -0.04 0.88 0.41 2r5rA1 LEU 89 H -0.06 0.34 -0.30 -0.55 8.37 7.80 2r5rA1 LEU 89 HA -0.02 0.07 0.34 -0.75 4.35 3.98 2r5rA1 LEU 89 HB2 -0.00 0.17 0.08 -0.04 1.64 1.85 2r5rA1 LEU 89 HB3 0.03 -0.02 -0.14 -0.04 1.64 1.47 2r5rA1 LEU 89 HG -0.10 -0.06 -0.08 -0.04 1.64 1.36 2r5rA1 LEU 89 HD13 0.20 -0.01 -0.20 -0.04 0.93 0.88 2r5rA1 LEU 89 HD23 -0.05 -0.01 -0.31 -0.04 0.89 0.47 2r5rA1 ARG 90 H -0.02 0.26 -0.30 -0.55 8.46 7.85 2r5rA1 ARG 90 HA 0.00 0.07 0.44 -0.75 4.34 4.09 2r5rA1 ARG 90 HB2 -0.02 0.13 0.14 -0.04 1.90 2.11 2r5rA1 ARG 90 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 2r5rA1 ARG 90 HG2 -0.00 -0.05 -0.07 -0.04 1.67 1.51 2r5rA1 ARG 90 HG3 0.00 0.05 0.04 -0.04 1.67 1.72 2r5rA1 ARG 90 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.07 2r5rA1 ARG 90 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2r5rA1 SER 91 H 0.01 0.87 -0.05 -0.55 8.46 8.74 2r5rA1 SER 91 HA -0.01 -0.06 0.32 -0.75 4.49 4.00 2r5rA1 SER 91 HB2 0.03 0.19 0.13 -0.04 3.95 4.25 2r5rA1 SER 91 HB3 0.01 -0.10 0.10 -0.04 3.93 3.89 2r5rA1 VAL 93 HA 0.01 -0.14 0.20 -0.75 4.13 3.45 2r5rA1 VAL 93 HB 0.02 0.28 -0.04 -0.04 2.12 2.34 2r5rA1 VAL 93 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 2r5rA1 VAL 93 HG23 0.01 0.09 0.01 -0.04 0.95 1.03 2r5rA1 SER 94 H -0.01 0.52 -0.94 -0.55 8.46 7.48 2r5rA1 SER 94 HA -0.01 0.04 0.65 -0.75 4.49 4.42 2r5rA1 SER 94 HB2 -0.01 -0.12 0.08 -0.04 3.95 3.85 2r5rA1 SER 94 HB3 -0.01 0.14 0.11 -0.04 3.93 4.14 2r5rA1 ARG 95 H -0.04 0.87 0.33 -0.55 8.46 9.06 2r5rA1 ARG 95 HA -0.07 -0.02 0.38 -0.75 4.34 3.88 2r5rA1 ARG 95 HB2 -0.09 0.15 0.06 -0.04 1.90 1.97 2r5rA1 ARG 95 HB3 -0.11 -0.08 0.08 -0.04 1.80 1.65 2r5rA1 ARG 95 HG2 -0.04 0.01 0.13 -0.04 1.67 1.72 2r5rA1 ARG 95 HG3 -0.05 -0.04 0.07 -0.04 1.67 1.61 2r5rA1 ARG 95 HD2 -0.07 -0.00 0.07 -0.04 3.22 3.18 2r5rA1 ARG 95 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.12 2r5rA1 LEU 96 H -0.05 0.13 -0.83 -0.55 8.37 7.08 2r5rA1 LEU 96 HA -0.02 0.16 0.80 -0.75 4.35 4.54 2r5rA1 LEU 96 HB2 -0.07 0.06 -0.13 -0.04 1.64 1.46 2r5rA1 LEU 96 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.61 2r5rA1 LEU 96 HG -0.19 0.02 -0.51 -0.04 1.64 0.92 2r5rA1 LEU 96 HD13 -0.67 -0.00 -0.19 -0.04 0.93 0.02 2r5rA1 LEU 96 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 2r5rA1 GLU 97 H -0.00 0.41 -0.14 -0.55 8.60 8.32 2r5rA1 GLU 97 HA 0.03 0.08 0.46 -0.75 4.29 4.11 2r5rA1 GLU 97 HB2 0.10 0.13 -0.17 -0.04 2.09 2.11 2r5rA1 GLU 97 HB3 0.10 -0.12 0.25 -0.04 1.99 2.18 2r5rA1 GLU 97 HG2 0.01 -0.02 0.07 -0.04 2.34 2.36 2r5rA1 GLU 97 HG3 -0.00 0.07 -0.06 -0.04 2.34 2.30 2r5rA1 SER 98 H 0.05 0.57 0.06 -0.55 8.46 8.59 2r5rA1 SER 98 HA 0.16 0.18 0.84 -0.75 4.49 4.91 2r5rA1 SER 98 HB2 0.05 0.29 0.13 -0.04 3.95 4.38 2r5rA1 SER 98 HB3 0.04 -0.02 -0.25 -0.04 3.93 3.66 2r5rA1 ASP 99 H 0.07 0.19 0.17 -0.55 8.40 8.28 2r5rA1 ASP 99 HA 0.03 0.34 0.94 -0.75 4.63 5.18 2r5rA1 ASP 99 HB2 0.04 -0.31 0.19 -0.04 2.71 2.59 2r5rA1 ASP 99 HB3 0.05 0.07 -0.02 -0.04 2.70 2.76 2r5rA1 SER 100 H 0.03 0.23 0.05 -0.55 8.46 8.22 2r5rA1 SER 100 HA -0.00 0.51 0.76 -0.75 4.49 5.00 2r5rA1 SER 100 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 2r5rA1 SER 100 HB3 -0.07 -0.14 0.13 -0.04 3.93 3.81 2r5rA1 GLY 101 H 0.01 0.50 0.35 -0.55 8.43 8.74 2r5rA1 GLY 101 HA2 -0.00 0.21 1.06 -0.51 4.01 4.76 2r5rA1 GLY 101 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 2r5rA1 HIS 102 H -0.15 0.58 0.31 -0.55 8.41 8.61 2r5rA1 HIS 102 HA -0.19 0.17 0.92 -0.75 4.63 4.77 2r5rA1 HIS 102 HB2 -0.52 -0.06 -0.27 -0.04 3.26 2.36 2r5rA1 HIS 102 HB3 -1.70 0.04 0.03 -0.04 3.20 1.52 2r5rA1 HIS 102 HD2 -0.20 0.04 -0.43 -0.04 6.97 6.34 2r5rA1 HIS 102 HE1 0.01 -0.10 -0.08 -0.04 7.75 7.53 2r5rA1 ILE 103 H -0.37 0.38 0.32 -0.55 8.25 8.03 2r5rA1 ILE 103 HA -0.05 0.41 0.97 -0.75 4.18 4.76 2r5rA1 ILE 103 HB -0.20 0.05 -0.08 -0.04 1.89 1.61 2r5rA1 ILE 103 HG12 -0.12 -0.01 0.04 -0.04 1.49 1.36 2r5rA1 ILE 103 HG13 0.05 0.07 0.16 -0.04 1.21 1.44 2r5rA1 ILE 103 HG23 -0.65 -0.05 -0.02 -0.04 0.93 0.17 2r5rA1 ILE 103 HD13 -0.21 -0.01 -0.07 -0.04 0.88 0.55 2r5rA1 GLU 104 H 0.07 0.26 0.22 -0.55 8.60 8.60 2r5rA1 GLU 104 HA 0.07 0.31 0.87 -0.75 4.29 4.78 2r5rA1 GLU 104 HB2 0.17 0.09 -0.25 -0.04 2.09 2.05 2r5rA1 GLU 104 HB3 0.07 -0.12 0.06 -0.04 1.99 1.96 2r5rA1 GLU 104 HG2 0.04 -0.01 -0.05 -0.04 2.34 2.27 2r5rA1 GLU 104 HG3 0.06 0.07 0.02 -0.04 2.34 2.46 2r5rA1 ALA 106 HA -0.30 0.08 0.58 -0.75 4.34 3.94 2r5rA1 ALA 106 HB3 -0.10 -0.04 0.03 -0.04 1.41 1.26 2r5rA1 PHE 107 H -0.68 0.79 0.40 -0.55 8.34 8.30 2r5rA1 PHE 107 HA -0.03 0.19 0.94 -0.75 4.62 4.97 2r5rA1 PHE 107 HB2 0.01 0.02 -0.01 -0.04 3.15 3.12 2r5rA1 PHE 107 HB3 -0.05 0.02 -0.29 -0.04 3.06 2.70 2r5rA1 PHE 107 HD2 -0.07 0.18 -0.34 -0.04 7.28 7.00 2r5rA1 PHE 107 HE2 -0.41 -0.07 -0.11 -0.04 7.38 6.75 2r5rA1 PHE 107 HZ -1.06 -0.07 -0.10 -0.04 7.32 6.05 2r5rA1 PRO 108 HA -0.08 0.22 0.86 -0.51 4.44 4.94 2r5rA1 PRO 108 HB2 -0.18 -0.03 -0.03 -0.04 2.28 1.99 2r5rA1 PRO 108 HB3 -0.07 0.01 0.09 -0.04 2.02 2.02 2r5rA1 PRO 108 HG2 0.19 -0.05 0.17 -0.04 2.03 2.30 2r5rA1 PRO 108 HG3 0.11 0.03 0.12 -0.04 2.03 2.25 2r5rA1 PRO 108 HD2 0.19 0.28 0.39 -0.04 3.68 4.50 2r5rA1 PRO 108 HD3 0.07 0.13 0.19 -0.04 3.65 4.00 2r5rA1 TYR 109 H -0.06 0.56 0.45 -0.55 8.29 8.69 2r5rA1 TYR 109 HA 0.15 0.12 0.85 -0.75 4.56 4.93 2r5rA1 TYR 109 HB2 0.19 0.07 -0.11 -0.04 3.06 3.18 2r5rA1 TYR 109 HB3 0.06 -0.02 0.09 -0.04 2.98 3.07 2r5rA1 TYR 109 HD2 0.19 0.03 -0.15 -0.04 7.15 7.18 2r5rA1 TYR 109 HE2 0.11 -0.05 -0.15 -0.04 6.85 6.73 2r5rA1 PHE 110 H -0.31 0.16 0.14 -0.55 8.34 7.78 2r5rA1 PHE 110 HA 0.01 0.42 1.03 -0.75 4.62 5.32 2r5rA1 PHE 110 HB2 -0.14 -0.03 0.06 -0.04 3.15 3.01 2r5rA1 PHE 110 HB3 -0.06 -0.01 -0.10 -0.04 3.06 2.84 2r5rA1 PHE 110 HD2 -0.04 -0.01 -0.20 -0.04 7.28 6.99 2r5rA1 PHE 110 HE2 0.00 0.03 -0.13 -0.04 7.38 7.25 2r5rA1 PHE 110 HZ 0.01 0.03 -0.08 -0.04 7.32 7.23 2r5rA1 ILE 111 H 0.20 0.65 0.38 -0.55 8.25 8.93 2r5rA1 ILE 111 HA 0.06 0.12 0.82 -0.75 4.18 4.44 2r5rA1 ILE 111 HB 0.31 0.05 0.10 -0.04 1.89 2.31 2r5rA1 ILE 111 HG12 0.16 -0.02 -0.02 -0.04 1.49 1.57 2r5rA1 ILE 111 HG13 0.30 -0.00 -0.32 -0.04 1.21 1.15 2r5rA1 ILE 111 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.77 2r5rA1 ILE 111 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 2r5rA1 ASN 112 H 0.04 0.16 0.05 -0.55 8.53 8.23 2r5rA1 ASN 112 HA 0.06 0.15 0.67 -0.75 4.76 4.89 2r5rA1 ASN 112 HB2 0.02 -0.03 0.03 -0.04 2.88 2.86 2r5rA1 ASN 112 HB3 0.02 0.01 0.15 -0.04 2.79 2.92 2r5rA1 ASN 112 HD21 0.00 0.01 -0.11 -0.04 7.03 6.89 2r5rA1 ASN 112 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 2r5rA1 LYS 113 H 0.08 0.63 0.29 -0.55 8.42 8.87 2r5rA1 LYS 113 HA 0.09 0.04 0.44 -0.75 4.32 4.14 2r5rA1 LYS 113 HB2 0.16 0.08 0.06 -0.04 1.87 2.13 2r5rA1 LYS 113 HB3 0.14 0.00 -0.00 -0.04 1.79 1.89 2r5rA1 LYS 113 HG2 0.09 -0.04 -0.13 -0.04 1.46 1.34 2r5rA1 LYS 113 HG3 0.02 0.07 0.04 -0.04 1.46 1.55 2r5rA1 LYS 113 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 2r5rA1 LYS 113 HD3 0.13 -0.08 -0.07 -0.04 1.68 1.61 2r5rA1 LYS 113 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 2r5rA1 LYS 113 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 2r5rA1 SER 114 H 0.14 0.16 0.09 -0.55 8.46 8.30 2r5rA1 SER 114 HA 0.06 0.16 0.50 -0.75 4.49 4.45 2r5rA1 SER 114 HB2 0.05 -0.02 0.06 -0.04 3.95 4.00 2r5rA1 SER 114 HB3 0.01 0.01 -0.07 -0.04 3.93 3.84 2r5rA1 ALA 115 H 0.00 0.52 -0.16 -0.55 8.40 8.22 2r5rA1 ALA 115 HA -0.42 0.14 0.42 -0.75 4.34 3.73 2r5rA1 ALA 115 HB3 -0.10 -0.06 0.20 -0.04 1.41 1.41 2r5rA1 PRO 116 HA -0.18 0.19 0.20 -0.51 4.44 4.14 2r5rA1 PRO 116 HB2 -0.60 0.05 -0.01 -0.04 2.28 1.68 2r5rA1 PRO 116 HB3 -0.12 0.10 0.11 -0.04 2.02 2.07 2r5rA1 PRO 116 HG2 -0.20 -0.09 0.13 -0.04 2.03 1.83 2r5rA1 PRO 116 HG3 -0.17 0.10 0.09 -0.04 2.03 2.00 2r5rA1 PRO 116 HD2 -0.54 -0.05 0.22 -0.04 3.68 3.26 2r5rA1 PRO 116 HD3 -1.93 0.24 0.19 -0.04 3.65 2.10 2r5rA1 VAL 117 H -0.22 -0.16 -0.21 -0.55 8.24 7.10 2r5rA1 VAL 117 HA -0.19 0.32 0.92 -0.75 4.13 4.43 2r5rA1 VAL 117 HB -0.11 -0.21 -0.11 -0.04 2.12 1.64 2r5rA1 VAL 117 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.72 2r5rA1 VAL 117 HG23 -0.27 0.04 -0.12 -0.04 0.95 0.55 2r5rA1 SER 118 H -0.11 -0.13 -0.01 -0.55 8.46 7.66 2r5rA1 SER 118 HA -0.05 0.18 0.43 -0.75 4.49 4.29 2r5rA1 SER 118 HB2 -0.06 -0.12 0.12 -0.04 3.95 3.86 2r5rA1 SER 118 HB3 -0.04 0.10 0.06 -0.04 3.93 4.02 2r5rA1 GLY 119 H -0.08 0.34 -0.17 -0.55 8.43 7.98 2r5rA1 GLY 119 HA2 -0.03 0.13 0.15 -0.51 4.01 3.75 2r5rA1 GLY 119 HA3 -0.03 0.16 0.56 -0.51 4.01 4.19 2r5rA1 VAL 120 H -0.04 -0.11 -0.24 -0.55 8.24 7.30 2r5rA1 VAL 120 HA -0.01 0.09 0.40 -0.75 4.13 3.86 2r5rA1 VAL 120 HB -0.02 -0.12 0.10 -0.04 2.12 2.04 2r5rA1 VAL 120 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 2r5rA1 VAL 120 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 2r5rA1 LYS 121 H 0.01 0.10 0.24 -0.55 8.42 8.22 2r5rA1 LYS 121 HA 0.04 0.42 0.59 -0.75 4.32 4.63 2r5rA1 LYS 121 HB2 0.01 -0.06 0.15 -0.04 1.87 1.92 2r5rA1 LYS 121 HB3 0.02 -0.05 -0.10 -0.04 1.79 1.62 2r5rA1 LYS 121 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.29 2r5rA1 LYS 121 HG3 0.04 0.10 -0.37 -0.04 1.46 1.19 2r5rA1 LYS 121 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2r5rA1 LYS 121 HD3 0.01 0.21 0.10 -0.04 1.68 1.96 2r5rA1 LYS 121 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 2r5rA1 LYS 121 HE3 0.00 -0.06 0.04 -0.04 2.99 2.94 2r5rA1 SER 122 H 0.07 0.63 0.35 -0.55 8.46 8.96 2r5rA1 SER 122 HA 0.03 0.02 0.49 -0.75 4.49 4.28 2r5rA1 SER 122 HB2 0.04 -0.01 0.08 -0.04 3.95 4.01 2r5rA1 SER 122 HB3 0.04 0.03 -0.10 -0.04 3.93 3.86 2r5rA1 LEU 123 H 0.03 0.09 0.15 -0.55 8.37 8.09 2r5rA1 LEU 123 HA 0.08 0.16 0.62 -0.75 4.35 4.45 2r5rA1 LEU 123 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 2r5rA1 LEU 123 HB3 0.21 0.02 -0.09 -0.04 1.64 1.74 2r5rA1 LEU 123 HG 0.03 -0.01 -0.15 -0.04 1.64 1.47 2r5rA1 LEU 123 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2r5rA1 LEU 123 HD23 -0.29 0.00 -0.06 -0.04 0.89 0.50 2r5rA1 LEU 124 H 0.10 0.51 0.40 -0.55 8.37 8.84 2r5rA1 LEU 124 HA -0.06 0.10 0.70 -0.75 4.35 4.34 2r5rA1 LEU 124 HB2 -0.06 0.10 -0.07 -0.04 1.64 1.57 2r5rA1 LEU 124 HB3 -0.12 -0.05 0.14 -0.04 1.64 1.57 2r5rA1 LEU 124 HG -0.66 0.10 -0.11 -0.04 1.64 0.93 2r5rA1 LEU 124 HD13 -0.14 -0.04 -0.03 -0.04 0.93 0.68 2r5rA1 LEU 124 HD23 -0.17 0.03 -0.05 -0.04 0.89 0.66 2r5rA1 ASP 125 H -0.25 0.16 0.15 -0.55 8.40 7.91 2r5rA1 ASP 125 HA -0.59 0.33 0.95 -0.75 4.63 4.56 2r5rA1 ASP 125 HB2 -0.56 0.01 -0.01 -0.04 2.71 2.11 2r5rA1 ASP 125 HB3 -0.66 -0.04 -0.05 -0.04 2.70 1.91 2r5rA1 TYR 126 H -0.11 0.60 0.47 -0.55 8.29 8.69 2r5rA1 TYR 126 HA -0.13 0.24 0.95 -0.75 4.56 4.86 2r5rA1 TYR 126 HB2 -0.03 -0.07 0.02 -0.04 3.06 2.95 2r5rA1 TYR 126 HB3 -0.09 0.04 -0.05 -0.04 2.98 2.83 2r5rA1 TYR 126 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.16 2r5rA1 TYR 126 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.75 2r5rA1 GLU 127 H -0.05 0.36 0.20 -0.55 8.60 8.57 2r5rA1 GLU 127 HA -0.15 0.19 0.87 -0.75 4.29 4.45 2r5rA1 GLU 127 HB2 -0.07 0.00 0.21 -0.04 2.09 2.19 2r5rA1 GLU 127 HB3 -0.10 0.03 0.04 -0.04 1.99 1.92 2r5rA1 GLU 127 HG2 -0.07 -0.06 -0.07 -0.04 2.34 2.10 2r5rA1 GLU 127 HG3 -0.05 -0.01 -0.04 -0.04 2.34 2.20 2r5rA1 VAL 128 H -0.42 0.56 0.37 -0.55 8.24 8.20 2r5rA1 VAL 128 HA -0.34 0.27 0.98 -0.75 4.13 4.28 2r5rA1 VAL 128 HB -1.23 0.01 0.08 -0.04 2.12 0.94 2r5rA1 VAL 128 HG13 -0.64 0.00 -0.09 -0.04 0.97 0.20 2r5rA1 VAL 128 HG23 -0.24 -0.02 -0.10 -0.04 0.95 0.54 2r5rA1 THR 129 H -0.33 0.86 0.38 -0.55 8.28 8.64 2r5rA1 THR 129 HA -0.45 0.06 0.86 -0.75 4.39 4.11 2r5rA1 THR 129 HB -0.19 0.04 0.13 -0.04 4.32 4.26 2r5rA1 THR 129 HG23 -0.14 -0.02 -0.16 -0.04 1.22 0.86 2r5rA1 PHE 130 H -0.07 0.14 0.18 -0.55 8.34 8.05 2r5rA1 PHE 130 HA -0.19 0.26 1.01 -0.75 4.62 4.94 2r5rA1 PHE 130 HB2 0.16 -0.02 0.10 -0.04 3.15 3.35 2r5rA1 PHE 130 HB3 0.14 -0.00 0.01 -0.04 3.06 3.17 2r5rA1 PHE 130 HD2 -0.02 0.12 -0.11 -0.04 7.28 7.23 2r5rA1 PHE 130 HE2 0.04 -0.04 -0.04 -0.04 7.38 7.30 2r5rA1 PHE 130 HZ 0.08 -0.10 -0.01 -0.04 7.32 7.25 2r5rA1 ILE 131 H -0.23 0.78 0.36 -0.55 8.25 8.61 2r5rA1 ILE 131 HA 0.05 0.28 1.13 -0.75 4.18 4.89 2r5rA1 ILE 131 HB -0.15 -0.07 0.17 -0.04 1.89 1.80 2r5rA1 ILE 131 HG12 0.04 0.03 -0.07 -0.04 1.49 1.45 2r5rA1 ILE 131 HG13 -0.01 -0.04 -0.51 -0.04 1.21 0.60 2r5rA1 ILE 131 HG23 -0.22 0.02 -0.09 -0.04 0.93 0.60 2r5rA1 ILE 131 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.68 2r5rA1 GLY 132 H -0.01 0.46 0.28 -0.55 8.43 8.61 2r5rA1 GLY 132 HA2 0.19 0.14 0.97 -0.51 4.01 4.81 2r5rA1 GLY 132 HA3 0.22 -0.04 0.37 -0.51 4.01 4.05 2r5rA1 GLU 133 H -0.08 0.27 0.33 -0.55 8.60 8.57 2r5rA1 GLU 133 HA -0.09 0.28 0.94 -0.75 4.29 4.67 2r5rA1 GLU 133 HB2 -0.13 0.03 0.12 -0.04 2.09 2.08 2r5rA1 GLU 133 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.87 2r5rA1 GLU 133 HG2 -0.22 0.08 -0.55 -0.04 2.34 1.62 2r5rA1 GLU 133 HG3 -0.07 -0.07 -0.16 -0.04 2.34 1.99 2r5rA1 ILE 134 H 0.01 0.60 0.24 -0.55 8.25 8.55 2r5rA1 ILE 134 HA 0.09 0.27 0.60 -0.75 4.18 4.38 2r5rA1 ILE 134 HB 0.16 -0.04 -0.19 -0.04 1.89 1.78 2r5rA1 ILE 134 HG12 0.06 0.14 -0.41 -0.04 1.49 1.23 2r5rA1 ILE 134 HG13 0.10 -0.06 -0.55 -0.04 1.21 0.67 2r5rA1 ILE 134 HG23 0.03 0.01 -0.11 -0.04 0.93 0.83 2r5rA1 ILE 134 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.76 2r5rA1 LYS 135 H 0.04 0.62 0.14 -0.55 8.42 8.66 2r5rA1 LYS 135 HA -0.08 0.22 1.03 -0.75 4.32 4.74 2r5rA1 LYS 135 HB2 -0.00 0.05 0.03 -0.04 1.87 1.91 2r5rA1 LYS 135 HB3 -0.36 -0.12 0.13 -0.04 1.79 1.40 2r5rA1 LYS 135 HG2 -0.07 0.04 -0.05 -0.04 1.46 1.34 2r5rA1 LYS 135 HG3 -0.02 -0.01 -0.29 -0.04 1.46 1.10 2r5rA1 LYS 135 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2r5rA1 LYS 135 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 2r5rA1 LYS 135 HE2 -0.32 -0.04 0.02 -0.04 2.99 2.61 2r5rA1 LYS 135 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 2r5rA1 HIS 136 H -0.44 0.11 0.14 -0.55 8.41 7.67 2r5rA1 HIS 136 HA 0.03 0.02 0.39 -0.75 4.63 4.31 2r5rA1 HIS 136 HB2 0.02 0.00 0.04 -0.04 3.26 3.29 2r5rA1 HIS 136 HB3 0.02 0.01 0.18 -0.04 3.20 3.36 2r5rA1 HIS 136 HD2 0.02 0.02 0.06 -0.04 6.97 7.02 2r5rA1 HIS 136 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 2r5rA1 GLY 137 H 0.04 0.36 -0.11 -0.55 8.43 8.17 2r5rA1 GLY 137 HA2 0.04 0.02 0.38 -0.51 4.01 3.94 2r5rA1 GLY 137 HA3 0.05 0.02 0.53 -0.51 4.01 4.11 2r5rA1 ASN 138 H 0.07 0.34 0.12 -0.55 8.53 8.52 2r5rA1 ASN 138 HA 0.05 0.24 0.87 -0.75 4.76 5.17 2r5rA1 ASN 138 HB2 0.04 -0.04 0.12 -0.04 2.88 2.95 2r5rA1 ASN 138 HB3 0.03 0.00 -0.15 -0.04 2.79 2.63 2r5rA1 ASN 138 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 2r5rA1 ASN 138 HD22 0.03 -0.02 0.00 -0.04 7.74 7.70 2r5rA1 GLN 139 H 0.09 0.51 0.05 -0.55 8.47 8.57 2r5rA1 GLN 139 HA 0.09 0.04 0.62 -0.75 4.36 4.36 2r5rA1 GLN 139 HB2 0.12 -0.03 0.08 -0.04 2.15 2.28 2r5rA1 GLN 139 HB3 0.08 0.04 0.02 -0.04 2.02 2.12 2r5rA1 GLN 139 HG2 0.06 -0.00 0.01 -0.04 2.40 2.43 2r5rA1 GLN 139 HG3 0.09 0.05 0.07 -0.04 2.39 2.56 2r5rA1 GLN 139 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 2r5rA1 GLN 139 HE22 0.06 0.08 0.06 -0.04 7.69 7.84 2r5rA1 TYR 140 H 0.19 0.13 0.31 -0.55 8.29 8.38 2r5rA1 TYR 140 HA 0.03 0.33 0.77 -0.75 4.56 4.94 2r5rA1 TYR 140 HB2 0.03 0.05 0.10 -0.04 3.06 3.20 2r5rA1 TYR 140 HB3 0.03 -0.07 0.16 -0.04 2.98 3.06 2r5rA1 TYR 140 HD2 0.04 0.06 -0.03 -0.04 7.15 7.17 2r5rA1 TYR 140 HE2 0.09 -0.05 -0.05 -0.04 6.85 6.79 2r5rA1 SER 141 H -0.65 0.52 0.36 -0.55 8.46 8.15 2r5rA1 SER 141 HA -0.32 0.04 0.53 -0.75 4.49 3.98 2r5rA1 SER 141 HB2 -0.12 0.01 0.05 -0.04 3.95 3.86 2r5rA1 SER 141 HB3 -0.09 0.09 -0.12 -0.04 3.93 3.76 2r5rA1 PHE 142 H -0.12 0.23 0.23 -0.55 8.34 8.13 2r5rA1 PHE 142 HA -0.23 0.27 0.98 -0.75 4.62 4.89 2r5rA1 PHE 142 HB2 -0.14 -0.04 0.04 -0.04 3.15 2.96 2r5rA1 PHE 142 HB3 -0.15 0.02 0.14 -0.04 3.06 3.03 2r5rA1 PHE 142 HD2 -0.07 0.01 -0.02 -0.04 7.28 7.16 2r5rA1 PHE 142 HE2 -0.46 -0.03 -0.02 -0.04 7.38 6.83 2r5rA1 PHE 142 HZ -1.61 -0.04 0.01 -0.04 7.32 5.63 2r5rA1 THR 143 H -0.79 0.62 0.38 -0.55 8.28 7.94 2r5rA1 THR 143 HA -0.32 0.29 0.90 -0.75 4.39 4.51 2r5rA1 THR 143 HB -0.21 0.04 0.10 -0.04 4.32 4.22 2r5rA1 THR 143 HG23 -0.12 0.01 -0.16 -0.04 1.22 0.91 2r5rA1 LYS 145 HA -0.06 0.12 0.61 -0.75 4.32 4.23 2r5rA1 LYS 145 HB2 -0.06 -0.10 0.06 -0.04 1.87 1.74 2r5rA1 LYS 145 HB3 -0.08 0.07 0.15 -0.04 1.79 1.89 2r5rA1 LYS 145 HG2 -0.08 -0.01 -0.34 -0.04 1.46 0.99 2r5rA1 LYS 145 HG3 -0.05 -0.04 -0.19 -0.04 1.46 1.15 2r5rA1 LYS 145 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.48 2r5rA1 LYS 145 HD3 -0.05 0.03 -0.09 -0.04 1.68 1.53 2r5rA1 LYS 145 HE2 -0.05 0.01 -0.16 -0.04 2.99 2.75 2r5rA1 LYS 145 HE3 -0.03 -0.03 -0.17 -0.04 2.99 2.73 2r5rA1 VAL 146 H -0.06 0.51 0.33 -0.55 8.24 8.47 2r5rA1 VAL 146 HA -0.13 0.25 1.00 -0.75 4.13 4.49 2r5rA1 VAL 146 HB -0.08 -0.04 0.07 -0.04 2.12 2.02 2r5rA1 VAL 146 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.59 2r5rA1 VAL 146 HG23 -0.10 0.02 -0.13 -0.04 0.95 0.70 2r5rA1 ILE 147 H -0.07 0.56 0.16 -0.55 8.25 8.34 2r5rA1 ILE 147 HA -0.03 0.21 0.96 -0.75 4.18 4.56 2r5rA1 ILE 147 HB -0.06 -0.09 0.23 -0.04 1.89 1.93 2r5rA1 ILE 147 HG12 -0.01 -0.01 -0.11 -0.04 1.49 1.32 2r5rA1 ILE 147 HG13 -0.06 0.09 -0.11 -0.04 1.21 1.09 2r5rA1 ILE 147 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2r5rA1 ILE 147 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 2r5rA1 VAL 148 H -0.02 0.70 0.13 -0.55 8.24 8.51 2r5rA1 VAL 148 HA 0.19 0.16 0.82 -0.75 4.13 4.54 2r5rA1 VAL 148 HB 0.08 -0.05 0.02 -0.04 2.12 2.13 2r5rA1 VAL 148 HG13 -0.03 0.03 0.05 -0.04 0.97 0.98 2r5rA1 VAL 148 HG23 0.09 0.01 -0.17 -0.04 0.95 0.83 2r5rA1 PRO 149 HA -0.04 0.29 0.91 -0.51 4.44 5.09 2r5rA1 PRO 149 HB2 -0.03 -0.05 0.06 -0.04 2.28 2.23 2r5rA1 PRO 149 HB3 -0.14 0.02 0.12 -0.04 2.02 1.98 2r5rA1 PRO 149 HG2 -0.18 -0.04 0.17 -0.04 2.03 1.94 2r5rA1 PRO 149 HG3 -0.21 0.10 0.19 -0.04 2.03 2.07 2r5rA1 PRO 149 HD2 0.02 0.04 0.26 -0.04 3.68 3.96 2r5rA1 PRO 149 HD3 -0.05 0.23 0.42 -0.04 3.65 4.21 2r5rA1 VAL 150 H 0.09 0.67 0.44 -0.55 8.24 8.89 2r5rA1 VAL 150 HA 0.02 0.08 0.90 -0.75 4.13 4.38 2r5rA1 VAL 150 HB 0.02 0.22 0.17 -0.04 2.12 2.49 2r5rA1 VAL 150 HG13 0.02 0.01 -0.25 -0.04 0.97 0.71 2r5rA1 VAL 150 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.75 2r5rA1 THR 151 H 0.03 0.43 0.20 -0.55 8.28 8.39 2r5rA1 THR 151 HA 0.05 0.25 1.07 -0.75 4.39 5.01 2r5rA1 THR 151 HB 0.04 -0.05 -0.02 -0.04 4.32 4.26 2r5rA1 THR 151 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 2r5rA1 SER 152 H 0.01 0.57 0.28 -0.55 8.46 8.76 2r5rA1 SER 152 HA -0.03 0.16 0.99 -0.75 4.49 4.85 2r5rA1 SER 152 HB2 -0.03 0.14 -0.01 -0.04 3.95 4.01 2r5rA1 SER 152 HB3 -0.00 0.02 -0.18 -0.04 3.93 3.72 2r5rA1 LEU 153 H -0.08 0.30 0.19 -0.55 8.37 8.23 2r5rA1 LEU 153 HA -0.17 0.14 0.88 -0.75 4.35 4.46 2r5rA1 LEU 153 HB2 -0.07 -0.03 -0.11 -0.04 1.64 1.40 2r5rA1 LEU 153 HB3 -0.13 0.11 0.01 -0.04 1.64 1.59 2r5rA1 LEU 153 HG -0.15 0.00 -0.19 -0.04 1.64 1.27 2r5rA1 LEU 153 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.65 2r5rA1 LEU 153 HD23 -0.21 -0.00 -0.16 -0.04 0.89 0.48 2r5rA1 CYS 154 H -0.28 0.27 0.17 -0.55 8.50 8.11 2r5rA1 CYS 154 HA -0.40 0.31 0.70 -0.75 4.58 4.44 2r5rA1 CYS 154 HB2 -0.42 -0.06 0.05 -0.04 2.97 2.50 2r5rA1 CYS 154 HB3 -0.08 0.03 0.04 -0.04 2.97 2.92 2r5rA1 PRO 155 HA -0.28 0.14 0.14 -0.51 4.44 3.93 2r5rA1 PRO 155 HB2 -0.21 0.05 -0.01 -0.04 2.28 2.08 2r5rA1 PRO 155 HB3 -0.25 0.21 -0.00 -0.04 2.02 1.94 2r5rA1 PRO 155 HG2 -0.92 -0.01 -0.05 -0.04 2.03 1.01 2r5rA1 PRO 155 HG3 -0.38 0.11 -0.05 -0.04 2.03 1.67 2r5rA1 PRO 155 HD2 -1.74 -0.03 -0.02 -0.04 3.68 1.85 2r5rA1 PRO 155 HD3 -0.52 0.21 -0.24 -0.04 3.65 3.06 2r5rA1 CYS 156 H -0.39 -0.01 -0.72 -0.55 8.50 6.83 2r5rA1 CYS 156 HA 0.06 0.13 0.49 -0.75 4.58 4.52 2r5rA1 CYS 156 HB2 0.48 -0.02 0.04 -0.04 2.97 3.44 2r5rA1 CYS 156 HB3 0.15 -0.07 0.08 -0.04 2.97 3.10 2r5rA1 SER 157 H 0.01 0.18 0.06 -0.55 8.46 8.17 2r5rA1 SER 157 HA 0.04 0.02 0.47 -0.75 4.49 4.26 2r5rA1 SER 157 HB2 0.03 0.12 0.21 -0.04 3.95 4.28 2r5rA1 SER 157 HB3 0.07 0.04 0.12 -0.04 3.93 4.12 2r5rA1 LYS 158 H -0.12 0.12 -0.26 -0.55 8.42 7.61 2r5rA1 LYS 158 HA -0.12 0.06 0.26 -0.75 4.32 3.77 2r5rA1 LYS 158 HB2 -0.35 -0.03 -0.02 -0.04 1.87 1.42 2r5rA1 LYS 158 HB3 -0.21 -0.08 -0.02 -0.04 1.79 1.44 2r5rA1 LYS 158 HG2 -0.26 -0.01 -0.05 -0.04 1.46 1.10 2r5rA1 LYS 158 HG3 -0.17 0.06 -0.36 -0.04 1.46 0.94 2r5rA1 LYS 158 HD2 -0.54 -0.02 -0.01 -0.04 1.69 1.08 2r5rA1 LYS 158 HD3 -1.02 0.10 0.01 -0.04 1.68 0.73 2r5rA1 LYS 158 HE2 -0.13 -0.03 -0.06 -0.04 2.99 2.73 2r5rA1 LYS 158 HE3 -0.17 -0.05 -0.03 -0.04 2.99 2.69 2r5rA1 LYS 159 H -0.06 0.21 -0.45 -0.55 8.42 7.56 2r5rA1 LYS 159 HA -0.03 0.05 0.41 -0.75 4.32 4.00 2r5rA1 LYS 159 HB2 -0.03 0.05 0.13 -0.04 1.87 1.98 2r5rA1 LYS 159 HB3 -0.00 0.02 0.22 -0.04 1.79 1.98 2r5rA1 LYS 159 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.26 2r5rA1 LYS 159 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.42 2r5rA1 LYS 159 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 2r5rA1 LYS 159 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2r5rA1 LYS 159 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 2r5rA1 LYS 159 HE3 0.04 0.02 0.04 -0.04 2.99 3.05 2r5rA1 ILE 160 H -0.00 0.32 0.07 -0.55 8.25 8.09 2r5rA1 ILE 160 HA -0.01 0.05 0.30 -0.75 4.18 3.77 2r5rA1 ILE 160 HB -0.01 -0.05 -0.02 -0.04 1.89 1.77 2r5rA1 ILE 160 HG12 0.02 0.14 0.04 -0.04 1.49 1.65 2r5rA1 ILE 160 HG13 -0.00 -0.08 0.20 -0.04 1.21 1.28 2r5rA1 ILE 160 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 2r5rA1 ILE 160 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.79 2r5rA1 SER 161 H -0.02 0.25 0.07 -0.55 8.46 8.21 2r5rA1 SER 161 HA -0.11 -0.04 0.63 -0.75 4.49 4.22 2r5rA1 SER 161 HB2 -0.16 0.00 0.05 -0.04 3.95 3.80 2r5rA1 SER 161 HB3 -0.07 -0.14 0.11 -0.04 3.93 3.79 2r5rA1 ASP 162 H -0.26 0.02 0.19 -0.55 8.40 7.80 2r5rA1 ASP 162 HA -0.01 0.17 0.32 -0.75 4.63 4.36 2r5rA1 ASP 162 HB2 -0.24 -0.07 0.11 -0.04 2.71 2.48 2r5rA1 ASP 162 HB3 0.09 -0.02 0.06 -0.04 2.70 2.78 2r5rA1 TYR 163 H -0.55 0.12 -0.05 -0.55 8.29 7.25 2r5rA1 TYR 163 HA 0.03 0.15 0.77 -0.75 4.56 4.76 2r5rA1 TYR 163 HB2 -0.01 -0.03 -0.04 -0.04 3.06 2.95 2r5rA1 TYR 163 HB3 -0.00 0.06 -0.06 -0.04 2.98 2.94 2r5rA1 TYR 163 HD2 0.01 0.04 -0.12 -0.04 7.15 7.03 2r5rA1 TYR 163 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 2r5rA1 GLY 164 H 0.11 0.11 0.01 -0.55 8.43 8.12 2r5rA1 GLY 164 HA2 0.10 -0.03 0.35 -0.51 4.01 3.92 2r5rA1 GLY 164 HA3 0.11 0.06 0.40 -0.51 4.01 4.07 2r5rA1 ALA 165 H 0.19 0.20 0.08 -0.55 8.40 8.32 2r5rA1 ALA 165 HA 0.08 0.15 0.65 -0.75 4.34 4.47 2r5rA1 ALA 165 HB3 0.02 0.03 -0.14 -0.04 1.41 1.28 2r5rA1 HIS 166 H 0.17 0.08 0.10 -0.55 8.41 8.22 2r5rA1 HIS 166 HA 0.02 0.10 0.51 -0.75 4.63 4.51 2r5rA1 HIS 166 HB2 -0.00 0.07 0.08 -0.04 3.26 3.37 2r5rA1 HIS 166 HB3 -0.01 0.02 0.11 -0.04 3.20 3.28 2r5rA1 HIS 166 HD2 -0.00 0.06 -0.10 -0.04 6.97 6.88 2r5rA1 HIS 166 HE1 0.06 -0.02 0.02 -0.04 7.75 7.76 2r5rA1 ASN 167 H 0.02 0.19 0.27 -0.55 8.53 8.46 2r5rA1 ASN 167 HA -0.22 0.19 1.01 -0.75 4.76 4.99 2r5rA1 ASN 167 HB2 -0.03 0.01 -0.09 -0.04 2.88 2.73 2r5rA1 ASN 167 HB3 -0.05 0.01 -0.12 -0.04 2.79 2.60 2r5rA1 ASN 167 HD21 0.03 -0.02 -0.10 -0.04 7.03 6.90 2r5rA1 ASN 167 HD22 0.02 -0.00 -0.15 -0.04 7.74 7.56 2r5rA1 GLN 168 H -0.03 0.54 0.34 -0.55 8.47 8.77 2r5rA1 GLN 168 HA 0.06 0.16 0.73 -0.75 4.36 4.56 2r5rA1 GLN 168 HB2 0.10 0.14 0.09 -0.04 2.15 2.44 2r5rA1 GLN 168 HB3 0.09 -0.10 -0.04 -0.04 2.02 1.93 2r5rA1 GLN 168 HG2 0.01 0.05 -0.07 -0.04 2.40 2.34 2r5rA1 GLN 168 HG3 0.03 -0.10 -0.13 -0.04 2.39 2.15 2r5rA1 GLN 168 HE21 -0.19 -0.05 -0.03 -0.04 6.97 6.65 2r5rA1 GLN 168 HE22 -0.06 0.07 -0.07 -0.04 7.69 7.58 2r5rA1 ARG 169 H 0.13 0.18 0.22 -0.55 8.46 8.43 2r5rA1 ARG 169 HA 0.12 0.21 0.94 -0.75 4.34 4.85 2r5rA1 ARG 169 HB2 0.11 -0.03 0.16 -0.04 1.90 2.10 2r5rA1 ARG 169 HB3 0.25 -0.02 0.13 -0.04 1.80 2.12 2r5rA1 ARG 169 HG2 0.25 0.14 0.11 -0.04 1.67 2.12 2r5rA1 ARG 169 HG3 0.12 -0.03 0.04 -0.04 1.67 1.75 2r5rA1 ARG 169 HD2 0.12 -0.02 -0.03 -0.04 3.22 3.24 2r5rA1 ARG 169 HD3 0.29 0.03 -0.03 -0.04 3.22 3.48 2r5rA1 SER 170 H 0.15 0.97 0.49 -0.55 8.46 9.53 2r5rA1 SER 170 HA -0.01 0.28 1.00 -0.75 4.49 5.01 2r5rA1 SER 170 HB2 0.05 0.03 -0.12 -0.04 3.95 3.87 2r5rA1 SER 170 HB3 0.02 -0.05 -0.10 -0.04 3.93 3.76 2r5rA1 HIS 171 H 0.04 0.36 0.26 -0.55 8.41 8.52 2r5rA1 HIS 171 HA 0.07 0.29 0.93 -0.75 4.63 5.16 2r5rA1 HIS 171 HB2 0.02 -0.02 0.15 -0.04 3.26 3.37 2r5rA1 HIS 171 HB3 0.06 0.03 -0.06 -0.04 3.20 3.19 2r5rA1 HIS 171 HD2 0.14 0.00 -0.08 -0.04 6.97 6.98 2r5rA1 HIS 171 HE1 0.09 -0.03 -0.08 -0.04 7.75 7.69 2r5rA1 VAL 172 H 0.04 0.61 0.20 -0.55 8.24 8.54 2r5rA1 VAL 172 HA 0.03 0.18 1.07 -0.75 4.13 4.66 2r5rA1 VAL 172 HB 0.01 0.02 0.15 -0.04 2.12 2.27 2r5rA1 VAL 172 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2r5rA1 VAL 172 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 2r5rA1 THR 173 H 0.03 0.98 0.44 -0.55 8.28 9.18 2r5rA1 THR 173 HA -0.01 0.37 1.16 -0.75 4.39 5.16 2r5rA1 THR 173 HB 0.01 -0.08 0.14 -0.04 4.32 4.35 2r5rA1 THR 173 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 2r5rA1 ILE 174 H -0.02 0.57 0.34 -0.55 8.25 8.58 2r5rA1 ILE 174 HA 0.01 0.32 1.12 -0.75 4.18 4.89 2r5rA1 ILE 174 HB -0.04 -0.05 0.16 -0.04 1.89 1.92 2r5rA1 ILE 174 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.36 2r5rA1 ILE 174 HG13 -0.01 -0.05 -0.42 -0.04 1.21 0.69 2r5rA1 ILE 174 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2r5rA1 ILE 174 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.72 2r5rA1 SER 175 H 0.02 0.60 0.33 -0.55 8.46 8.87 2r5rA1 SER 175 HA -0.04 0.21 0.99 -0.75 4.49 4.90 2r5rA1 SER 175 HB2 -0.03 0.00 -0.03 -0.04 3.95 3.85 2r5rA1 SER 175 HB3 -0.04 0.09 0.09 -0.04 3.93 4.03 2r5rA1 VAL 176 H -0.06 0.28 0.20 -0.55 8.24 8.11 2r5rA1 VAL 176 HA 0.04 0.26 1.06 -0.75 4.13 4.72 2r5rA1 VAL 176 HB -0.04 -0.02 0.03 -0.04 2.12 2.05 2r5rA1 VAL 176 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 2r5rA1 VAL 176 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.68 2r5rA1 ARG 177 H 0.00 0.70 0.32 -0.55 8.46 8.94 2r5rA1 ARG 177 HA -0.08 0.18 0.95 -0.75 4.34 4.64 2r5rA1 ARG 177 HB2 -0.01 -0.11 0.29 -0.04 1.90 2.02 2r5rA1 ARG 177 HB3 -0.03 0.05 0.07 -0.04 1.80 1.84 2r5rA1 ARG 177 HG2 -0.07 0.07 -0.02 -0.04 1.67 1.61 2r5rA1 ARG 177 HG3 -0.04 -0.05 -0.07 -0.04 1.67 1.48 2r5rA1 ARG 177 HD2 -0.03 0.02 -0.09 -0.04 3.22 3.08 2r5rA1 ARG 177 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2r5rA1 THR 178 H -0.05 0.49 0.38 -0.55 8.28 8.55 2r5rA1 THR 178 HA -0.01 0.19 0.77 -0.75 4.39 4.59 2r5rA1 THR 178 HB -0.01 -0.01 0.05 -0.04 4.32 4.30 2r5rA1 THR 178 HG23 0.19 -0.00 -0.04 -0.04 1.22 1.32 2r5rA1 ASN 179 H -0.00 0.66 0.38 -0.55 8.53 9.02 2r5rA1 ASN 179 HA 0.01 0.19 0.96 -0.75 4.76 5.16 2r5rA1 ASN 179 HB2 0.01 -0.04 0.16 -0.04 2.88 2.97 2r5rA1 ASN 179 HB3 0.00 -0.01 -0.05 -0.04 2.79 2.70 2r5rA1 ASN 179 HD21 0.01 0.43 -0.19 -0.04 7.03 7.24 2r5rA1 ASN 179 HD22 0.01 -0.08 -0.32 -0.04 7.74 7.31 2r5rA1 SER 180 H -0.01 0.18 0.20 -0.55 8.46 8.29 2r5rA1 SER 180 HA 0.01 0.15 0.52 -0.75 4.49 4.42 2r5rA1 SER 180 HB2 0.01 -0.01 0.00 -0.04 3.95 3.90 2r5rA1 SER 180 HB3 0.02 -0.09 0.19 -0.04 3.93 4.01 2r5rA1 PHE 181 H 0.08 0.12 0.12 -0.55 8.34 8.11 2r5rA1 PHE 181 HA -0.21 0.11 0.59 -0.75 4.62 4.36 2r5rA1 PHE 181 HB2 -0.23 0.03 0.08 -0.04 3.15 2.98 2r5rA1 PHE 181 HB3 -0.22 -0.01 0.11 -0.04 3.06 2.91 2r5rA1 PHE 181 HD2 -0.43 0.00 -0.16 -0.04 7.28 6.65 2r5rA1 PHE 181 HE2 -1.63 -0.04 -0.09 -0.04 7.38 5.57 2r5rA1 PHE 181 HZ -2.34 -0.02 -0.09 -0.04 7.32 4.83 2r5rA1 ILE 182 H -0.79 0.28 0.16 -0.55 8.25 7.35 2r5rA1 ILE 182 HA -0.25 0.12 0.64 -0.75 4.18 3.93 2r5rA1 ILE 182 HB -0.20 0.01 -0.01 -0.04 1.89 1.65 2r5rA1 ILE 182 HG12 -0.07 0.05 -0.14 -0.04 1.49 1.28 2r5rA1 ILE 182 HG13 -0.12 0.06 -0.44 -0.04 1.21 0.66 2r5rA1 ILE 182 HG23 -0.05 0.05 -0.08 -0.04 0.93 0.82 2r5rA1 ILE 182 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 2r5rA1 TRP 183 H -0.05 0.15 0.07 -0.55 7.97 7.60 2r5rA1 TRP 183 HA -0.18 0.14 0.63 -0.75 4.62 4.45 2r5rA1 TRP 183 HB2 0.02 0.00 0.14 -0.04 3.23 3.36 2r5rA1 TRP 183 HB3 0.03 -0.16 0.05 -0.04 3.23 3.12 2r5rA1 TRP 183 HD1 0.15 0.02 0.03 -0.04 7.22 7.38 2r5rA1 TRP 183 HE1 0.13 0.06 0.01 -0.04 10.20 10.36 2r5rA1 TRP 183 HE3 0.15 -0.10 0.02 -0.04 7.59 7.62 2r5rA1 TRP 183 HZ2 0.01 0.02 0.03 -0.04 7.44 7.46 2r5rA1 TRP 183 HZ3 0.20 0.14 -0.40 -0.04 7.13 7.04 2r5rA1 TRP 183 HH2 0.08 0.03 -0.08 -0.04 7.19 7.18 2r5rA1 ILE 184 H 0.21 0.23 0.18 -0.55 8.25 8.32 2r5rA1 ILE 184 HA -0.01 0.16 0.41 -0.75 4.18 3.99 2r5rA1 ILE 184 HB 0.09 0.08 0.11 -0.04 1.89 2.13 2r5rA1 ILE 184 HG12 -0.22 0.05 -0.04 -0.04 1.49 1.24 2r5rA1 ILE 184 HG13 -0.17 -0.06 -0.03 -0.04 1.21 0.91 2r5rA1 ILE 184 HG23 -0.39 -0.00 -0.06 -0.04 0.93 0.44 2r5rA1 ILE 184 HD13 0.07 0.04 -0.04 -0.04 0.88 0.90 2r5rA1 GLU 185 H 0.17 0.04 -0.22 -0.55 8.60 8.04 2r5rA1 GLU 185 HA -0.03 0.12 0.35 -0.75 4.29 3.97 2r5rA1 GLU 185 HB2 0.04 -0.05 0.03 -0.04 2.09 2.06 2r5rA1 GLU 185 HB3 -0.00 0.08 -0.03 -0.04 1.99 2.00 2r5rA1 GLU 185 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 2r5rA1 GLU 185 HG3 0.17 0.08 -0.01 -0.04 2.34 2.54 2r5rA1 ASP 186 H 0.13 0.19 -0.37 -0.55 8.40 7.80 2r5rA1 ASP 186 HA 0.03 0.07 0.40 -0.75 4.63 4.38 2r5rA1 ASP 186 HB2 0.08 0.20 0.10 -0.04 2.71 3.04 2r5rA1 ASP 186 HB3 0.05 0.05 -0.04 -0.04 2.70 2.72 2r5rA1 ILE 187 H -0.01 0.30 -0.19 -0.55 8.25 7.79 2r5rA1 ILE 187 HA -0.04 0.06 0.39 -0.75 4.18 3.84 2r5rA1 ILE 187 HB -0.05 0.10 0.08 -0.04 1.89 1.97 2r5rA1 ILE 187 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.36 2r5rA1 ILE 187 HG13 -0.03 -0.08 -0.06 -0.04 1.21 0.99 2r5rA1 ILE 187 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 2r5rA1 ILE 187 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.73 2r5rA1 ILE 188 H -0.10 0.40 -0.22 -0.55 8.25 7.78 2r5rA1 ILE 188 HA -0.16 0.05 0.43 -0.75 4.18 3.74 2r5rA1 ILE 188 HB -0.20 0.09 0.14 -0.04 1.89 1.88 2r5rA1 ILE 188 HG12 -0.62 -0.01 -0.05 -0.04 1.49 0.77 2r5rA1 ILE 188 HG13 -0.26 0.08 -0.01 -0.04 1.21 0.98 2r5rA1 ILE 188 HG23 -0.39 -0.01 -0.16 -0.04 0.93 0.33 2r5rA1 ILE 188 HD13 -0.49 -0.04 -0.18 -0.04 0.88 0.14 2r5rA1 ARG 189 H -0.05 0.49 -0.21 -0.55 8.46 8.14 2r5rA1 ARG 189 HA -0.02 -0.01 0.33 -0.75 4.34 3.88 2r5rA1 ARG 189 HB2 -0.01 0.12 0.16 -0.04 1.90 2.14 2r5rA1 ARG 189 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.73 2r5rA1 ARG 189 HG2 -0.01 0.13 0.01 -0.04 1.67 1.75 2r5rA1 ARG 189 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.58 2r5rA1 ARG 189 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.02 2r5rA1 ARG 189 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 2r5rA1 ILE 190 H -0.03 0.51 -0.13 -0.55 8.25 8.05 2r5rA1 ILE 190 HA -0.01 0.01 0.34 -0.75 4.18 3.76 2r5rA1 ILE 190 HB -0.04 0.14 0.10 -0.04 1.89 2.05 2r5rA1 ILE 190 HG12 -0.02 -0.02 -0.00 -0.04 1.49 1.40 2r5rA1 ILE 190 HG13 -0.02 0.18 0.07 -0.04 1.21 1.39 2r5rA1 ILE 190 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2r5rA1 ILE 190 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 2r5rA1 ALA 191 H -0.04 0.41 -0.33 -0.55 8.40 7.90 2r5rA1 ALA 191 HA -0.01 0.01 0.40 -0.75 4.34 3.98 2r5rA1 ALA 191 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2r5rA1 GLU 192 H -0.02 0.52 -0.03 -0.55 8.60 8.52 2r5rA1 GLU 192 HA 0.01 -0.01 0.32 -0.75 4.29 3.85 2r5rA1 GLU 192 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2r5rA1 GLU 192 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.87 2r5rA1 GLU 192 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2r5rA1 GLU 192 HG3 -0.01 0.18 -0.02 -0.04 2.34 2.45 2r5rA1 GLU 193 H 0.00 0.83 -0.07 -0.55 8.60 8.82 2r5rA1 GLU 193 HA 0.03 -0.00 0.40 -0.75 4.29 3.96 2r5rA1 GLU 193 HB2 0.01 0.11 0.04 -0.04 2.09 2.20 2r5rA1 GLU 193 HB3 0.02 -0.03 -0.06 -0.04 1.99 1.88 2r5rA1 GLU 193 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 2r5rA1 GLU 193 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.30 2r5rA1 GLN 194 H 0.00 0.24 -0.49 -0.55 8.47 7.68 2r5rA1 GLN 194 HA 0.00 0.08 0.35 -0.75 4.36 4.03 2r5rA1 GLN 194 HB2 -0.01 0.34 0.11 -0.04 2.15 2.56 2r5rA1 GLN 194 HB3 -0.00 -0.08 -0.07 -0.04 2.02 1.82 2r5rA1 GLN 194 HG2 -0.01 -0.09 -0.41 -0.04 2.40 1.85 2r5rA1 GLN 194 HG3 -0.00 -0.06 -0.02 -0.04 2.39 2.27 2r5rA1 GLN 194 HE21 0.00 -0.07 -0.08 -0.04 6.97 6.78 2r5rA1 GLN 194 HE22 -0.01 0.16 -0.03 -0.04 7.69 7.77 2r5rA1 ALA 195 H 0.01 0.20 -0.46 -0.55 8.40 7.60 2r5rA1 ALA 195 HA 0.00 -0.06 0.44 -0.75 4.34 3.97 2r5rA1 ALA 195 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 2r5rA1 SER 196 H -0.01 -0.02 0.22 -0.55 8.46 8.10 2r5rA1 SER 196 HA -0.03 0.37 0.64 -0.75 4.49 4.72 2r5rA1 SER 196 HB2 -0.02 0.11 0.41 -0.04 3.95 4.41 2r5rA1 SER 196 HB3 -0.04 0.02 0.14 -0.04 3.93 4.01 2r5rA1 CYS 197 H 0.01 0.40 0.14 -0.55 8.50 8.50 2r5rA1 CYS 197 HA 0.03 0.19 0.40 -0.75 4.58 4.44 2r5rA1 CYS 197 HB2 -0.00 0.06 -0.25 -0.04 2.97 2.74 2r5rA1 CYS 197 HB3 0.03 -0.12 -0.07 -0.04 2.97 2.77 2r5rA1 GLU 198 H 0.09 0.13 0.12 -0.55 8.60 8.39 2r5rA1 GLU 198 HA -0.01 0.12 0.93 -0.75 4.29 4.58 2r5rA1 GLU 198 HB2 -0.17 0.06 0.10 -0.04 2.09 2.04 2r5rA1 GLU 198 HB3 -0.03 0.10 0.08 -0.04 1.99 2.10 2r5rA1 GLU 198 HG2 0.09 0.03 0.05 -0.04 2.34 2.47 2r5rA1 GLU 198 HG3 -0.12 -0.07 -0.07 -0.04 2.34 2.04 2r5rA1 LEU 199 H -0.07 0.27 0.23 -0.55 8.37 8.25 2r5rA1 LEU 199 HA 0.04 0.05 0.68 -0.75 4.35 4.37 2r5rA1 LEU 199 HB2 -0.04 0.23 0.12 -0.04 1.64 1.91 2r5rA1 LEU 199 HB3 -0.05 -0.01 -0.08 -0.04 1.64 1.46 2r5rA1 LEU 199 HG 0.03 -0.08 -0.01 -0.04 1.64 1.54 2r5rA1 LEU 199 HD13 0.04 -0.00 -0.29 -0.04 0.93 0.64 2r5rA1 LEU 199 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2r5rA1 TYR 200 H 0.14 -0.04 0.12 -0.55 8.29 7.96 2r5rA1 TYR 200 HA 0.03 0.29 0.94 -0.75 4.56 5.07 2r5rA1 TYR 200 HB2 0.04 -0.07 -0.05 -0.04 3.06 2.94 2r5rA1 TYR 200 HB3 0.03 0.04 -0.11 -0.04 2.98 2.90 2r5rA1 TYR 200 HD2 0.05 -0.00 -0.23 -0.04 7.15 6.93 2r5rA1 TYR 200 HE2 0.08 0.07 -0.09 -0.04 6.85 6.87 2r5rA1 GLY 201 H 0.11 -0.01 0.03 -0.55 8.43 8.02 2r5rA1 GLY 201 HA2 0.04 0.00 0.37 -0.51 4.01 3.91 2r5rA1 GLY 201 HA3 0.05 0.31 0.61 -0.51 4.01 4.47 2r5rA1 LEU 202 H 0.11 0.35 -0.50 -0.55 8.37 7.77 2r5rA1 LEU 202 HA 0.04 0.13 0.68 -0.75 4.35 4.45 2r5rA1 LEU 202 HB2 0.03 0.05 -0.10 -0.04 1.64 1.59 2r5rA1 LEU 202 HB3 0.04 0.07 -0.04 -0.04 1.64 1.67 2r5rA1 LEU 202 HG 0.01 -0.10 -0.27 -0.04 1.64 1.24 2r5rA1 LEU 202 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2r5rA1 LEU 202 HD23 0.01 0.02 -0.07 -0.04 0.89 0.82 2r5rA1 LEU 203 H 0.03 0.28 0.05 -0.55 8.37 8.18 2r5rA1 LEU 203 HA -0.02 0.07 0.94 -0.75 4.35 4.59 2r5rA1 LEU 203 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 2r5rA1 LEU 203 HB3 0.01 0.08 -0.06 -0.04 1.64 1.64 2r5rA1 LEU 203 HG 0.01 -0.07 -0.22 -0.04 1.64 1.32 2r5rA1 LEU 203 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 2r5rA1 LEU 203 HD23 0.07 0.02 -0.09 -0.04 0.89 0.86 2r5rA1 LYS 204 H -0.03 0.03 0.16 -0.55 8.42 8.02 2r5rA1 LYS 204 HA -0.01 0.24 0.69 -0.75 4.32 4.49 2r5rA1 LYS 204 HB2 -0.03 -0.00 0.16 -0.04 1.87 1.96 2r5rA1 LYS 204 HB3 -0.02 -0.10 0.08 -0.04 1.79 1.71 2r5rA1 LYS 204 HG2 -0.02 0.04 0.10 -0.04 1.46 1.55 2r5rA1 LYS 204 HG3 -0.01 0.03 0.17 -0.04 1.46 1.60 2r5rA1 LYS 204 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 2r5rA1 LYS 204 HD3 -0.01 0.07 0.03 -0.04 1.68 1.73 2r5rA1 LYS 204 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 2r5rA1 LYS 204 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 2r5rA1 ARG 205 H -0.01 0.20 0.16 -0.55 8.46 8.25 2r5rA1 ARG 205 HA 0.00 0.12 0.47 -0.75 4.34 4.17 2r5rA1 ARG 205 HB2 -0.00 0.04 0.14 -0.04 1.90 2.04 2r5rA1 ARG 205 HB3 -0.00 0.03 0.15 -0.04 1.80 1.93 2r5rA1 ARG 205 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.48 2r5rA1 ARG 205 HG3 -0.00 -0.00 0.04 -0.04 1.67 1.66 2r5rA1 ARG 205 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2r5rA1 ARG 205 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 2r5rA1 PRO 206 HA 0.01 0.16 0.48 -0.51 4.44 4.58 2r5rA1 PRO 206 HB2 -0.03 -0.04 -0.09 -0.04 2.28 2.08 2r5rA1 PRO 206 HB3 -0.01 0.13 0.04 -0.04 2.02 2.14 2r5rA1 PRO 206 HG2 -0.02 0.10 0.03 -0.04 2.03 2.09 2r5rA1 PRO 206 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 2r5rA1 PRO 206 HD2 -0.02 -0.04 0.04 -0.04 3.68 3.62 2r5rA1 PRO 206 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 2r5rA1 ASP 207 H -0.02 0.07 -0.41 -0.55 8.40 7.49 2r5rA1 ASP 207 HA -0.02 0.07 0.46 -0.75 4.63 4.39 2r5rA1 ASP 207 HB2 -0.03 0.12 0.19 -0.04 2.71 2.95 2r5rA1 ASP 207 HB3 -0.09 0.11 0.07 -0.04 2.70 2.76 2r5rA1 GLU 208 H 0.01 0.54 -0.10 -0.55 8.60 8.51 2r5rA1 GLU 208 HA 0.04 0.01 0.38 -0.75 4.29 3.97 2r5rA1 GLU 208 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 2r5rA1 GLU 208 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 2r5rA1 GLU 208 HG2 0.02 0.02 -0.11 -0.04 2.34 2.22 2r5rA1 GLU 208 HG3 0.03 -0.04 0.03 -0.04 2.34 2.31 2r5rA1 LYS 209 H 0.03 0.34 -0.29 -0.55 8.42 7.95 2r5rA1 LYS 209 HA 0.01 0.04 0.45 -0.75 4.32 4.07 2r5rA1 LYS 209 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 2r5rA1 LYS 209 HB3 0.04 0.12 0.09 -0.04 1.79 2.00 2r5rA1 LYS 209 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 2r5rA1 LYS 209 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 2r5rA1 LYS 209 HD2 0.04 0.00 -0.08 -0.04 1.69 1.61 2r5rA1 LYS 209 HD3 0.03 0.00 -0.25 -0.04 1.68 1.43 2r5rA1 LYS 209 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2r5rA1 LYS 209 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2r5rA1 TYR 210 H 0.14 0.32 -0.28 -0.55 8.29 7.92 2r5rA1 TYR 210 HA -0.00 0.06 0.43 -0.75 4.56 4.30 2r5rA1 TYR 210 HB2 -0.02 0.02 0.11 -0.04 3.06 3.12 2r5rA1 TYR 210 HB3 -0.04 0.08 0.27 -0.04 2.98 3.25 2r5rA1 TYR 210 HD2 -0.02 -0.02 -0.00 -0.04 7.15 7.06 2r5rA1 TYR 210 HE2 0.03 0.02 -0.03 -0.04 6.85 6.84 2r5rA1 VAL 211 H 0.12 0.57 0.10 -0.55 8.24 8.48 2r5rA1 VAL 211 HA -0.22 0.06 0.24 -0.75 4.13 3.45 2r5rA1 VAL 211 HB 0.09 0.03 0.02 -0.04 2.12 2.22 2r5rA1 VAL 211 HG13 0.22 0.02 0.05 -0.04 0.97 1.22 2r5rA1 VAL 211 HG23 0.07 0.02 -0.01 -0.04 0.95 0.99 2r5rA1 THR 212 H -0.01 0.43 -0.30 -0.55 8.28 7.85 2r5rA1 THR 212 HA 0.01 0.03 0.45 -0.75 4.39 4.12 2r5rA1 THR 212 HB -0.02 0.08 0.05 -0.04 4.32 4.39 2r5rA1 THR 212 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 2r5rA1 GLU 213 H -0.06 0.40 -0.13 -0.55 8.60 8.26 2r5rA1 GLU 213 HA -0.01 0.04 0.61 -0.75 4.29 4.18 2r5rA1 GLU 213 HB2 -0.06 0.16 0.22 -0.04 2.09 2.36 2r5rA1 GLU 213 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 2r5rA1 GLU 213 HG2 -0.08 -0.05 0.03 -0.04 2.34 2.21 2r5rA1 GLU 213 HG3 -0.05 0.01 0.07 -0.04 2.34 2.34 2r5rA1 ARG 214 H -0.25 0.76 0.06 -0.55 8.46 8.47 2r5rA1 ARG 214 HA -0.16 0.03 0.42 -0.75 4.34 3.87 2r5rA1 ARG 214 HB2 -0.85 -0.06 0.02 -0.04 1.90 0.97 2r5rA1 ARG 214 HB3 -0.49 -0.05 0.06 -0.04 1.80 1.27 2r5rA1 ARG 214 HG2 -0.17 -0.12 -0.02 -0.04 1.67 1.33 2r5rA1 ARG 214 HG3 -0.11 0.20 -0.34 -0.04 1.67 1.38 2r5rA1 ARG 214 HD2 -0.11 -0.03 0.03 -0.04 3.22 3.07 2r5rA1 ARG 214 HD3 -0.02 -0.09 -0.01 -0.04 3.22 3.06 2r5rA1 ALA 215 H -0.06 0.41 -0.31 -0.55 8.40 7.89 2r5rA1 ALA 215 HA -0.03 0.31 0.34 -0.75 4.34 4.21 2r5rA1 ALA 215 HB3 -0.00 -0.04 -0.07 -0.04 1.41 1.26 2r5rA1 TYR 216 H 0.10 0.33 -0.29 -0.55 8.29 7.88 2r5rA1 TYR 216 HA -0.05 -0.04 0.39 -0.75 4.56 4.11 2r5rA1 TYR 216 HB2 -0.03 0.07 0.16 -0.04 3.06 3.22 2r5rA1 TYR 216 HB3 -0.04 0.09 0.15 -0.04 2.98 3.14 2r5rA1 TYR 216 HD2 -0.02 0.00 -0.11 -0.04 7.15 6.98 2r5rA1 TYR 216 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.66 2r5rA1 ASN 217 H 0.06 0.49 -0.29 -0.55 8.53 8.24 2r5rA1 ASN 217 HA -0.01 0.06 0.61 -0.75 4.76 4.66 2r5rA1 ASN 217 HB2 0.00 0.09 0.06 -0.04 2.88 2.99 2r5rA1 ASN 217 HB3 0.01 -0.07 0.13 -0.04 2.79 2.82 2r5rA1 ASN 217 HD21 0.04 -0.12 -0.04 -0.04 7.03 6.87 2r5rA1 ASN 217 HD22 0.01 -0.02 -0.11 -0.04 7.74 7.58 2r5rA1 ASN 218 H -0.05 0.18 -0.75 -0.55 8.53 7.36 2r5rA1 ASN 218 HA -0.05 0.10 0.73 -0.75 4.76 4.78 2r5rA1 ASN 218 HB2 -0.03 -0.05 -0.07 -0.04 2.88 2.69 2r5rA1 ASN 218 HB3 -0.03 0.17 0.30 -0.04 2.79 3.18 2r5rA1 ASN 218 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 2r5rA1 ASN 218 HD22 -0.01 0.28 0.17 -0.04 7.74 8.14 2r5rA1 PRO 219 HA -0.14 0.09 0.67 -0.51 4.44 4.56 2r5rA1 PRO 219 HB2 -0.25 -0.19 -0.19 -0.04 2.28 1.60 2r5rA1 PRO 219 HB3 -0.23 0.00 -0.12 -0.04 2.02 1.63 2r5rA1 PRO 219 HG2 -0.17 -0.07 0.04 -0.04 2.03 1.79 2r5rA1 PRO 219 HG3 -0.24 0.07 -0.00 -0.04 2.03 1.82 2r5rA1 PRO 219 HD2 -0.11 0.08 -0.04 -0.04 3.68 3.57 2r5rA1 PRO 219 HD3 -0.15 0.23 -0.33 -0.04 3.65 3.36 2r5rA1 LYS 220 H -0.14 0.45 0.38 -0.55 8.42 8.56 2r5rA1 LYS 220 HA -0.10 0.08 0.84 -0.75 4.32 4.38 2r5rA1 LYS 220 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.80 2r5rA1 LYS 220 HB3 -0.01 -0.10 -0.04 -0.04 1.79 1.60 2r5rA1 LYS 220 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.30 2r5rA1 LYS 220 HG3 -0.04 0.14 -0.53 -0.04 1.46 0.98 2r5rA1 LYS 220 HD2 -0.01 0.10 -0.11 -0.04 1.69 1.63 2r5rA1 LYS 220 HD3 -0.00 -0.13 -0.20 -0.04 1.68 1.30 2r5rA1 LYS 220 HE2 -0.01 -0.11 -0.09 -0.04 2.99 2.75 2r5rA1 LYS 220 HE3 -0.01 0.10 -0.16 -0.04 2.99 2.87 2r5rA1 PHE 221 H 0.02 0.15 0.16 -0.55 8.34 8.13 2r5rA1 PHE 221 HA -0.03 0.12 0.69 -0.75 4.62 4.65 2r5rA1 PHE 221 HB2 -0.02 0.06 0.15 -0.04 3.15 3.30 2r5rA1 PHE 221 HB3 -0.02 -0.14 0.11 -0.04 3.06 2.97 2r5rA1 PHE 221 HD2 -0.01 0.01 0.07 -0.04 7.28 7.31 2r5rA1 PHE 221 HE2 0.00 0.06 -0.02 -0.04 7.38 7.38 2r5rA1 PHE 221 HZ 0.00 0.04 -0.03 -0.04 7.32 7.29 2r5rA1 VAL 222 H 0.22 0.17 0.12 -0.55 8.24 8.21 2r5rA1 VAL 222 HA 0.05 0.14 0.31 -0.75 4.13 3.87 2r5rA1 VAL 222 HB 0.02 0.02 -0.06 -0.04 2.12 2.07 2r5rA1 VAL 222 HG13 0.02 0.00 -0.11 -0.04 0.97 0.85 2r5rA1 VAL 222 HG23 0.08 0.00 0.02 -0.04 0.95 1.01 2r5rA1 GLU 223 H 0.06 0.06 -0.21 -0.55 8.60 7.96 2r5rA1 GLU 223 HA 0.02 0.11 0.46 -0.75 4.29 4.13 2r5rA1 GLU 223 HB2 0.01 0.06 -0.10 -0.04 2.09 2.01 2r5rA1 GLU 223 HB3 -0.01 0.08 0.05 -0.04 1.99 2.07 2r5rA1 GLU 223 HG2 -0.08 0.10 0.01 -0.04 2.34 2.33 2r5rA1 GLU 223 HG3 -0.05 -0.04 -0.01 -0.04 2.34 2.20 2r5rA1 ASP 224 H 0.11 0.05 -0.37 -0.55 8.40 7.64 2r5rA1 ASP 224 HA 0.04 0.09 0.43 -0.75 4.63 4.44 2r5rA1 ASP 224 HB2 0.06 0.08 0.15 -0.04 2.71 2.96 2r5rA1 ASP 224 HB3 0.03 0.15 0.05 -0.04 2.70 2.89 2r5rA1 ILE 225 H 0.04 0.36 -0.24 -0.55 8.25 7.87 2r5rA1 ILE 225 HA 0.01 0.23 0.38 -0.75 4.18 4.05 2r5rA1 ILE 225 HB 0.02 -0.01 0.03 -0.04 1.89 1.89 2r5rA1 ILE 225 HG12 0.00 0.14 -0.05 -0.04 1.49 1.54 2r5rA1 ILE 225 HG13 0.02 0.08 -0.09 -0.04 1.21 1.18 2r5rA1 ILE 225 HG23 0.01 0.03 -0.21 -0.04 0.93 0.72 2r5rA1 ILE 225 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.69 2r5rA1 VAL 226 H 0.03 0.32 -0.18 -0.55 8.24 7.86 2r5rA1 VAL 226 HA 0.03 0.04 0.18 -0.75 4.13 3.63 2r5rA1 VAL 226 HB 0.05 0.01 -0.08 -0.04 2.12 2.05 2r5rA1 VAL 226 HG13 0.04 0.07 -0.11 -0.04 0.97 0.94 2r5rA1 VAL 226 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 2r5rA1 ARG 227 H 0.02 0.34 -0.51 -0.55 8.46 7.76 2r5rA1 ARG 227 HA 0.03 0.02 0.45 -0.75 4.34 4.08 2r5rA1 ARG 227 HB2 0.02 0.16 0.12 -0.04 1.90 2.16 2r5rA1 ARG 227 HB3 0.02 0.10 0.10 -0.04 1.80 1.98 2r5rA1 ARG 227 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 2r5rA1 ARG 227 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 2r5rA1 ARG 227 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2r5rA1 ARG 227 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2r5rA1 ASP 228 H 0.01 0.53 -0.10 -0.55 8.40 8.29 2r5rA1 ASP 228 HA 0.00 0.00 0.40 -0.75 4.63 4.28 2r5rA1 ASP 228 HB2 0.00 0.13 0.15 -0.04 2.71 2.96 2r5rA1 ASP 228 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 2r5rA1 VAL 229 H -0.01 0.47 -0.27 -0.55 8.24 7.89 2r5rA1 VAL 229 HA -0.04 0.10 0.51 -0.75 4.13 3.95 2r5rA1 VAL 229 HB -0.01 0.01 0.02 -0.04 2.12 2.10 2r5rA1 VAL 229 HG13 -0.06 -0.02 -0.22 -0.04 0.97 0.64 2r5rA1 VAL 229 HG23 -0.01 0.07 -0.11 -0.04 0.95 0.85 2r5rA1 ALA 230 H -0.01 0.57 -0.11 -0.55 8.40 8.30 2r5rA1 ALA 230 HA -0.27 -0.02 0.27 -0.75 4.34 3.56 2r5rA1 ALA 230 HB3 0.12 0.03 0.07 -0.04 1.41 1.60 2r5rA1 GLU 231 H -0.04 0.45 -0.42 -0.55 8.60 8.03 2r5rA1 GLU 231 HA -0.12 0.00 0.30 -0.75 4.29 3.72 2r5rA1 GLU 231 HB2 -0.01 0.16 0.09 -0.04 2.09 2.30 2r5rA1 GLU 231 HB3 -0.01 0.10 0.01 -0.04 1.99 2.05 2r5rA1 GLU 231 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2r5rA1 GLU 231 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 2r5rA1 VAL 232 H -0.07 0.38 -0.26 -0.55 8.24 7.74 2r5rA1 VAL 232 HA 0.00 0.02 0.49 -0.75 4.13 3.89 2r5rA1 VAL 232 HB -0.07 0.14 0.13 -0.04 2.12 2.28 2r5rA1 VAL 232 HG13 -0.03 -0.04 -0.07 -0.04 0.97 0.80 2r5rA1 VAL 232 HG23 -0.01 0.07 0.07 -0.04 0.95 1.04 2r5rA1 LEU 233 H -0.25 0.46 -0.27 -0.55 8.37 7.75 2r5rA1 LEU 233 HA -0.19 -0.01 0.35 -0.75 4.35 3.75 2r5rA1 LEU 233 HB2 -0.95 0.09 -0.01 -0.04 1.64 0.72 2r5rA1 LEU 233 HB3 -0.57 -0.04 -0.04 -0.04 1.64 0.94 2r5rA1 LEU 233 HG -0.25 0.20 -0.10 -0.04 1.64 1.44 2r5rA1 LEU 233 HD13 -0.29 -0.02 -0.17 -0.04 0.93 0.41 2r5rA1 LEU 233 HD23 -0.13 -0.02 -0.12 -0.04 0.89 0.57 2r5rA1 ASN 234 H -0.31 0.44 -0.22 -0.55 8.53 7.89 2r5rA1 ASN 234 HA -0.08 0.04 0.38 -0.75 4.76 4.34 2r5rA1 ASN 234 HB2 -0.55 0.15 0.08 -0.04 2.88 2.52 2r5rA1 ASN 234 HB3 -0.38 -0.06 -0.04 -0.04 2.79 2.26 2r5rA1 ASN 234 HD21 0.05 -0.10 -0.17 -0.04 7.03 6.77 2r5rA1 ASN 234 HD22 -0.12 -0.03 -0.14 -0.04 7.74 7.41 2r5rA1 HIS 235 H -0.16 0.25 -0.49 -0.55 8.41 7.46 2r5rA1 HIS 235 HA -0.00 0.17 0.59 -0.75 4.63 4.63 2r5rA1 HIS 235 HB2 -0.02 0.09 0.03 -0.04 3.26 3.32 2r5rA1 HIS 235 HB3 -0.01 -0.08 0.07 -0.04 3.20 3.14 2r5rA1 HIS 235 HD2 -0.01 0.04 -0.00 -0.04 6.97 6.95 2r5rA1 HIS 235 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.61 2r5rA1 ASP 236 H -0.02 0.23 -0.21 -0.55 8.40 7.85 2r5rA1 ASP 236 HA 0.03 0.00 0.64 -0.75 4.63 4.55 2r5rA1 ASP 236 HB2 -0.02 0.12 0.10 -0.04 2.71 2.86 2r5rA1 ASP 236 HB3 -0.03 0.07 0.12 -0.04 2.70 2.82 2r5rA1 ASP 237 H 0.02 0.14 0.18 -0.55 8.40 8.19 2r5rA1 ASP 237 HA 0.02 0.25 0.39 -0.75 4.63 4.54 2r5rA1 ASP 237 HB2 0.02 0.01 0.11 -0.04 2.71 2.82 2r5rA1 ASP 237 HB3 0.03 0.07 0.09 -0.04 2.70 2.84 2r5rA1 ARG 238 H 0.01 0.03 -0.37 -0.55 8.46 7.57 2r5rA1 ARG 238 HA 0.01 0.15 0.58 -0.75 4.34 4.32 2r5rA1 ARG 238 HB2 -0.01 0.02 -0.07 -0.04 1.90 1.81 2r5rA1 ARG 238 HB3 -0.01 -0.08 0.01 -0.04 1.80 1.68 2r5rA1 ARG 238 HG2 0.01 0.01 -0.06 -0.04 1.67 1.58 2r5rA1 ARG 238 HG3 0.01 -0.06 -0.08 -0.04 1.67 1.50 2r5rA1 ARG 238 HD2 0.00 0.17 -0.08 -0.04 3.22 3.28 2r5rA1 ARG 238 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2r5rA1 ILE 239 H 0.01 0.39 -0.43 -0.55 8.25 7.67 2r5rA1 ILE 239 HA 0.01 0.16 0.87 -0.75 4.18 4.46 2r5rA1 ILE 239 HB -0.01 0.24 0.08 -0.04 1.89 2.15 2r5rA1 ILE 239 HG12 -0.02 0.01 -0.18 -0.04 1.49 1.25 2r5rA1 ILE 239 HG13 -0.02 -0.21 -0.41 -0.04 1.21 0.53 2r5rA1 ILE 239 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.70 2r5rA1 ILE 239 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.69 2r5rA1 ASP 240 H 0.02 0.73 0.33 -0.55 8.40 8.92 2r5rA1 ASP 240 HA 0.03 0.10 0.67 -0.75 4.63 4.67 2r5rA1 ASP 240 HB2 0.00 0.10 0.07 -0.04 2.71 2.85 2r5rA1 ASP 240 HB3 0.00 -0.06 -0.00 -0.04 2.70 2.60 2r5rA1 ALA 241 H 0.04 0.31 0.28 -0.55 8.40 8.49 2r5rA1 ALA 241 HA -0.00 0.25 0.73 -0.75 4.34 4.56 2r5rA1 ALA 241 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 2r5rA1 TYR 242 H -0.27 0.54 0.36 -0.55 8.29 8.37 2r5rA1 TYR 242 HA -0.04 0.21 0.94 -0.75 4.56 4.91 2r5rA1 TYR 242 HB2 -0.03 0.07 0.05 -0.04 3.06 3.10 2r5rA1 TYR 242 HB3 -0.04 0.01 -0.19 -0.04 2.98 2.73 2r5rA1 TYR 242 HD2 -0.03 0.01 -0.35 -0.04 7.15 6.74 2r5rA1 TYR 242 HE2 -0.04 0.01 -0.19 -0.04 6.85 6.59 2r5rA1 ILE 243 H 0.08 0.69 0.39 -0.55 8.25 8.86 2r5rA1 ILE 243 HA -0.03 0.24 0.97 -0.75 4.18 4.61 2r5rA1 ILE 243 HB 0.00 -0.08 0.15 -0.04 1.89 1.92 2r5rA1 ILE 243 HG12 -0.03 -0.00 -0.05 -0.04 1.49 1.37 2r5rA1 ILE 243 HG13 -0.07 0.09 -0.03 -0.04 1.21 1.16 2r5rA1 ILE 243 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 2r5rA1 ILE 243 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 2r5rA1 VAL 244 H 0.09 0.78 0.36 -0.55 8.24 8.92 2r5rA1 VAL 244 HA 0.06 0.35 1.18 -0.75 4.13 4.96 2r5rA1 VAL 244 HB 0.11 -0.08 0.17 -0.04 2.12 2.28 2r5rA1 VAL 244 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2r5rA1 VAL 244 HG23 0.16 -0.01 -0.18 -0.04 0.95 0.88 2r5rA1 GLU 245 H 0.03 0.83 0.38 -0.55 8.60 9.30 2r5rA1 GLU 245 HA 0.06 0.25 1.06 -0.75 4.29 4.90 2r5rA1 GLU 245 HB2 0.02 -0.02 -0.08 -0.04 2.09 1.96 2r5rA1 GLU 245 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 2r5rA1 GLU 245 HG2 0.05 0.03 -0.10 -0.04 2.34 2.29 2r5rA1 GLU 245 HG3 0.10 0.05 0.03 -0.04 2.34 2.48 2r5rA1 SER 246 H 0.06 0.35 0.34 -0.55 8.46 8.67 2r5rA1 SER 246 HA 0.03 0.50 1.04 -0.75 4.49 5.31 2r5rA1 SER 246 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.89 2r5rA1 SER 246 HB3 0.03 0.01 -0.02 -0.04 3.93 3.90 2r5rA1 GLU 247 H -0.04 0.28 0.24 -0.55 8.60 8.53 2r5rA1 GLU 247 HA -0.03 0.17 0.98 -0.75 4.29 4.65 2r5rA1 GLU 247 HB2 -0.13 0.10 -0.00 -0.04 2.09 2.01 2r5rA1 GLU 247 HB3 -0.01 0.01 -0.11 -0.04 1.99 1.83 2r5rA1 GLU 247 HG2 -0.12 0.05 -0.00 -0.04 2.34 2.23 2r5rA1 GLU 247 HG3 -0.62 -0.09 -0.01 -0.04 2.34 1.59 2r5rA1 ASN 248 H -0.10 0.41 0.32 -0.55 8.53 8.62 2r5rA1 ASN 248 HA -0.17 0.20 0.80 -0.75 4.76 4.84 2r5rA1 ASN 248 HB2 -0.02 -0.09 0.22 -0.04 2.88 2.95 2r5rA1 ASN 248 HB3 0.00 -0.03 -0.02 -0.04 2.79 2.70 2r5rA1 ASN 248 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 2r5rA1 ASN 248 HD22 0.06 -0.04 -0.01 -0.04 7.74 7.72 2r5rA1 PHE 249 H -0.06 0.58 0.25 -0.55 8.34 8.55 2r5rA1 PHE 249 HA -0.01 0.19 0.87 -0.75 4.62 4.91 2r5rA1 PHE 249 HB2 -0.02 -0.04 0.26 -0.04 3.15 3.31 2r5rA1 PHE 249 HB3 -0.03 0.03 0.11 -0.04 3.06 3.13 2r5rA1 PHE 249 HD2 -0.06 0.04 -0.08 -0.04 7.28 7.13 2r5rA1 PHE 249 HE2 -0.56 -0.01 -0.15 -0.04 7.38 6.62 2r5rA1 PHE 249 HZ -0.62 0.01 -0.09 -0.04 7.32 6.58 2r5rA1 GLU 250 H 0.02 0.33 -0.15 -0.55 8.60 8.25 2r5rA1 GLU 250 HA 0.10 -0.08 0.24 -0.75 4.29 3.79 2r5rA1 GLU 250 HB2 -0.11 -0.00 0.14 -0.04 2.09 2.07 2r5rA1 GLU 250 HB3 0.03 -0.11 -0.02 -0.04 1.99 1.84 2r5rA1 GLU 250 HG2 -0.04 0.07 0.05 -0.04 2.34 2.38 2r5rA1 GLU 250 HG3 -0.42 -0.00 -0.16 -0.04 2.34 1.71 2r5rA1 SER 251 H 0.17 0.10 0.10 -0.55 8.46 8.28 2r5rA1 SER 251 HA 0.06 0.18 0.60 -0.75 4.49 4.57 2r5rA1 SER 251 HB2 0.37 -0.09 0.09 -0.04 3.95 4.29 2r5rA1 SER 251 HB3 0.11 -0.00 0.08 -0.04 3.93 4.07 2r5rA1 ILE 252 H -0.11 -0.02 -0.21 -0.55 8.25 7.36 2r5rA1 ILE 252 HA -0.17 0.30 0.93 -0.75 4.18 4.50 2r5rA1 ILE 252 HB -0.41 0.05 0.19 -0.04 1.89 1.67 2r5rA1 ILE 252 HG12 -0.90 -0.10 -0.02 -0.04 1.49 0.43 2r5rA1 ILE 252 HG13 -0.65 0.01 -0.07 -0.04 1.21 0.45 2r5rA1 ILE 252 HG23 -0.21 0.01 -0.11 -0.04 0.93 0.57 2r5rA1 ILE 252 HD13 -0.57 0.01 0.01 -0.04 0.88 0.28 2r5rA1 HIS 253 H -0.07 0.14 -0.19 -0.55 8.41 7.76 2r5rA1 HIS 253 HA -0.04 0.26 0.89 -0.75 4.63 4.98 2r5rA1 HIS 253 HB2 -0.36 -0.10 -0.08 -0.04 3.26 2.68 2r5rA1 HIS 253 HB3 -0.62 0.00 -0.03 -0.04 3.20 2.51 2r5rA1 HIS 253 HD2 -0.04 -0.11 -0.12 -0.04 6.97 6.66 2r5rA1 HIS 253 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2r5rA1 ASN 254 H -0.01 0.19 0.10 -0.55 8.53 8.26 2r5rA1 ASN 254 HA 0.03 0.08 0.32 -0.75 4.76 4.44 2r5rA1 ASN 254 HB2 0.04 -0.05 -0.22 -0.04 2.88 2.60 2r5rA1 ASN 254 HB3 0.08 0.19 0.13 -0.04 2.79 3.15 2r5rA1 ASN 254 HD21 0.04 -0.02 0.04 -0.04 7.03 7.04 2r5rA1 ASN 254 HD22 0.06 0.02 0.02 -0.04 7.74 7.80 2r5rA1 HIS 255 H -0.27 -0.06 -0.47 -0.55 8.41 7.06 2r5rA1 HIS 255 HA 0.06 0.24 0.74 -0.75 4.63 4.92 2r5rA1 HIS 255 HB2 0.03 -0.05 0.15 -0.04 3.26 3.36 2r5rA1 HIS 255 HB3 0.03 0.09 -0.03 -0.04 3.20 3.26 2r5rA1 HIS 255 HD2 0.03 0.20 -0.07 -0.04 6.97 7.07 2r5rA1 HIS 255 HE1 -0.14 -0.05 -0.11 -0.04 7.75 7.40 2r5rA1 SER 256 H 0.24 0.24 0.15 -0.55 8.46 8.54 2r5rA1 SER 256 HA 0.05 0.19 1.06 -0.75 4.49 5.03 2r5rA1 SER 256 HB2 0.11 -0.04 0.07 -0.04 3.95 4.05 2r5rA1 SER 256 HB3 0.01 0.02 -0.08 -0.04 3.93 3.85 2r5rA1 ALA 257 H 0.04 0.16 0.26 -0.55 8.40 8.32 2r5rA1 ALA 257 HA 0.05 0.21 0.94 -0.75 4.34 4.78 2r5rA1 ALA 257 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 2r5rA1 TYR 258 H -0.22 0.28 0.24 -0.55 8.29 8.03 2r5rA1 TYR 258 HA -0.04 0.18 0.93 -0.75 4.56 4.88 2r5rA1 TYR 258 HB2 -0.04 0.15 0.09 -0.04 3.06 3.23 2r5rA1 TYR 258 HB3 -0.06 -0.02 -0.14 -0.04 2.98 2.72 2r5rA1 TYR 258 HD2 -0.02 0.03 -0.24 -0.04 7.15 6.87 2r5rA1 TYR 258 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.75 2r5rA1 ALA 259 H 0.09 0.52 0.36 -0.55 8.40 8.83 2r5rA1 ALA 259 HA -0.06 0.17 0.78 -0.75 4.34 4.48 2r5rA1 ALA 259 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 2r5rA1 LEU 260 H 0.03 0.25 0.20 -0.55 8.37 8.30 2r5rA1 LEU 260 HA 0.07 0.34 1.08 -0.75 4.35 5.09 2r5rA1 LEU 260 HB2 0.17 -0.01 -0.28 -0.04 1.64 1.49 2r5rA1 LEU 260 HB3 0.10 -0.05 0.00 -0.04 1.64 1.65 2r5rA1 LEU 260 HG 0.04 0.17 0.01 -0.04 1.64 1.82 2r5rA1 LEU 260 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.81 2r5rA1 LEU 260 HD23 0.02 -0.02 -0.28 -0.04 0.89 0.56 2r5rA1 ILE 261 H 0.05 0.70 0.42 -0.55 8.25 8.88 2r5rA1 ILE 261 HA 0.00 0.15 0.81 -0.75 4.18 4.39 2r5rA1 ILE 261 HB 0.09 0.00 0.07 -0.04 1.89 2.02 2r5rA1 ILE 261 HG12 0.02 0.04 0.06 -0.04 1.49 1.56 2r5rA1 ILE 261 HG13 0.03 -0.04 -0.41 -0.04 1.21 0.75 2r5rA1 ILE 261 HG23 0.07 0.00 -0.11 -0.04 0.93 0.85 2r5rA1 ILE 261 HD13 0.04 -0.00 -0.22 -0.04 0.88 0.66 2r5rA1 GLU 262 H -0.08 0.29 0.19 -0.55 8.60 8.45 2r5rA1 GLU 262 HA -0.29 0.31 0.88 -0.75 4.29 4.43 2r5rA1 GLU 262 HB2 -0.07 0.00 -0.06 -0.04 2.09 1.92 2r5rA1 GLU 262 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.85 2r5rA1 GLU 262 HG2 -0.15 0.00 -0.25 -0.04 2.34 1.90 2r5rA1 GLU 262 HG3 -0.13 0.09 0.04 -0.04 2.34 2.30 2r5rA1 ARG 263 H -0.70 0.51 0.34 -0.55 8.46 8.05 2r5rA1 ARG 263 HA -0.19 0.11 0.78 -0.75 4.34 4.29 2r5rA1 ARG 263 HB2 -0.28 -0.05 -0.25 -0.04 1.90 1.28 2r5rA1 ARG 263 HB3 -0.43 0.01 -0.07 -0.04 1.80 1.27 2r5rA1 ARG 263 HG2 -0.08 0.08 0.12 -0.04 1.67 1.76 2r5rA1 ARG 263 HG3 -0.06 -0.02 0.08 -0.04 1.67 1.62 2r5rA1 ARG 263 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.11 2r5rA1 ARG 263 HD3 0.07 0.01 -0.15 -0.04 3.22 3.12 2r5rA1 ASP 264 H -0.10 0.20 0.21 -0.55 8.40 8.17 2r5rA1 ASP 264 HA -0.06 0.17 1.01 -0.75 4.63 4.99 2r5rA1 ASP 264 HB2 -0.06 -0.07 0.01 -0.04 2.71 2.56 2r5rA1 ASP 264 HB3 -0.04 0.00 0.06 -0.04 2.70 2.69 2r5rA1 LYS 265 H -0.00 0.54 0.24 -0.55 8.42 8.65 2r5rA1 LYS 265 HA 0.01 0.18 0.78 -0.75 4.32 4.53 2r5rA1 LYS 265 HB2 0.03 0.16 0.17 -0.04 1.87 2.19 2r5rA1 LYS 265 HB3 0.03 -0.03 0.09 -0.04 1.79 1.83 2r5rA1 LYS 265 HG2 0.05 -0.02 -0.08 -0.04 1.46 1.37 2r5rA1 LYS 265 HG3 0.05 -0.16 -0.52 -0.04 1.46 0.79 2r5rA1 LYS 265 HD2 0.18 -0.11 -0.21 -0.04 1.69 1.51 2r5rA1 LYS 265 HD3 0.09 0.07 -0.23 -0.04 1.68 1.57 2r5rA1 LYS 265 HE2 0.04 -0.10 0.03 -0.04 2.99 2.92 2r5rA1 LYS 265 HE3 0.04 0.03 0.03 -0.04 2.99 3.05