============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 2 1.000 3.502 -0.039 31.077 -99.200 -91.000 TYR 6 0.840 -1.326 0.169 25.349 -99.200 -91.000 PHE 11 1.000 -5.790 -15.097 11.228 -99.200 -91.000 TYR 21 0.840 -8.805 -12.183 6.646 -99.200 -91.000 PHE 24 1.000 -6.848 -10.899 12.873 -99.200 -91.000 HIS 40 0.900 -21.674 12.466 5.020 -99.200 -91.000 PHE 57 1.000 0.430 2.689 20.677 -99.200 -91.000 HIS 65 0.900 -0.296 -25.147 10.086 -99.200 -91.000 TYR 80 0.840 2.224 3.684 9.859 -99.200 -91.000 TYR 84 0.840 8.716 -7.697 14.667 -99.200 -91.000 TYR 91 0.840 13.644 -6.539 16.510 -99.200 -91.000 PHE 92 1.000 8.500 -0.546 19.713 -99.200 -91.000 PHE 93 1.000 7.825 -0.508 10.371 -99.200 -91.000 HIS 94 0.900 13.633 7.756 13.347 -99.200 -91.000 HIS 106 0.900 3.986 5.784 27.571 -99.200 -91.000 PHE 108 1.000 5.023 -4.703 21.455 -99.200 -91.000 TYR 115 0.840 17.231 -4.722 19.269 -99.200 -91.000 PHE 117 1.000 12.973 -2.399 12.418 -99.200 -91.000 PHE 119 1.000 13.864 -0.095 8.269 -99.200 -91.000 TYR 123 0.840 1.583 -0.095 2.134 -99.200 -91.000 TYR 152 0.840 10.122 -17.046 16.785 -99.200 -91.000 TYR 153 0.840 13.002 -18.720 12.579 -99.200 -91.000 TYR 154 0.840 15.259 -8.019 11.819 -99.200 -91.000 PHE 168 1.000 7.705 -5.133 10.021 -99.200 -91.000 PHE 181 1.000 -9.875 1.477 1.929 -99.200 -91.000 TYR 183 0.840 -12.008 -3.961 -3.742 -99.200 -91.000 TYR 194 0.840 -12.381 -19.632 -4.697 -99.200 -91.000 TRP 211 1.040 -8.410 4.782 5.158 -99.200 -91.000 TRP6 211 1.020 -7.215 5.152 7.248 -99.200 -91.000 PHE 226 1.000 -16.858 11.399 -2.188 -99.200 -91.000 PHE 240 1.000 -13.769 3.300 -10.449 -99.200 -91.000 TYR 243 0.840 -18.711 12.503 -10.632 -99.200 -91.000 TYR 257 0.840 -11.321 14.197 14.345 -99.200 -91.000 PHE 267 1.000 -30.805 12.024 16.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1br5A1 ILE 1 HA 0.07 -0.08 0.13 -0.75 4.18 3.54 1br5A1 ILE 1 HB 0.04 0.01 0.04 -0.04 1.89 1.93 1br5A1 ILE 1 HG12 0.01 -0.05 -0.03 -0.04 1.49 1.37 1br5A1 ILE 1 HG13 0.01 0.03 -0.32 -0.04 1.21 0.89 1br5A1 ILE 1 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 1br5A1 ILE 1 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 1br5A1 PHE 2 H 0.19 0.01 0.02 -0.55 8.34 8.01 1br5A1 PHE 2 HA -0.01 0.16 0.63 -0.75 4.62 4.65 1br5A1 PHE 2 HB2 0.01 -0.08 0.02 -0.04 3.15 3.06 1br5A1 PHE 2 HB3 -0.02 0.02 -0.06 -0.04 3.06 2.95 1br5A1 PHE 2 HD2 -0.01 0.01 0.02 -0.04 7.28 7.25 1br5A1 PHE 2 HE2 0.06 0.05 0.08 -0.04 7.38 7.52 1br5A1 PHE 2 HZ 0.07 -0.05 0.06 -0.04 7.32 7.36 1br5A1 PRO 3 HA -0.20 -0.02 0.53 -0.51 4.44 4.24 1br5A1 PRO 3 HB2 -0.28 -0.01 0.11 -0.04 2.28 2.06 1br5A1 PRO 3 HB3 -0.22 -0.00 0.09 -0.04 2.02 1.85 1br5A1 PRO 3 HG2 -0.91 0.05 0.15 -0.04 2.03 1.28 1br5A1 PRO 3 HG3 -0.38 -0.00 0.09 -0.04 2.03 1.70 1br5A1 PRO 3 HD2 -1.30 0.08 0.21 -0.04 3.68 2.63 1br5A1 PRO 3 HD3 -0.27 0.15 0.08 -0.04 3.65 3.57 1br5A1 LYS 4 H -0.14 0.18 0.17 -0.55 8.42 8.08 1br5A1 LYS 4 HA -0.10 -0.07 0.35 -0.75 4.32 3.74 1br5A1 LYS 4 HB2 -0.22 0.16 0.27 -0.04 1.87 2.03 1br5A1 LYS 4 HB3 -0.26 0.08 -0.02 -0.04 1.79 1.55 1br5A1 LYS 4 HG2 -0.09 0.05 0.02 -0.04 1.46 1.39 1br5A1 LYS 4 HG3 -0.08 0.03 0.03 -0.04 1.46 1.40 1br5A1 LYS 4 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1br5A1 LYS 4 HD3 -0.08 -0.04 0.01 -0.04 1.68 1.53 1br5A1 LYS 4 HE2 -0.14 0.08 -0.28 -0.04 2.99 2.61 1br5A1 LYS 4 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.79 1br5A1 GLN 5 H -0.04 0.09 0.09 -0.55 8.47 8.06 1br5A1 GLN 5 HA 0.04 0.07 0.66 -0.75 4.36 4.37 1br5A1 GLN 5 HB2 0.03 -0.06 0.16 -0.04 2.15 2.24 1br5A1 GLN 5 HB3 0.08 0.12 -0.02 -0.04 2.02 2.16 1br5A1 GLN 5 HG2 0.06 -0.03 0.03 -0.04 2.40 2.42 1br5A1 GLN 5 HG3 0.10 0.00 0.03 -0.04 2.39 2.48 1br5A1 GLN 5 HE21 0.03 0.40 0.01 -0.04 6.97 7.36 1br5A1 GLN 5 HE22 0.01 -0.07 0.05 -0.04 7.69 7.64 1br5A1 TYR 6 H 0.07 0.08 -0.01 -0.55 8.29 7.88 1br5A1 TYR 6 HA 0.07 0.16 0.44 -0.75 4.56 4.48 1br5A1 TYR 6 HB2 0.11 -0.15 -0.07 -0.04 3.06 2.91 1br5A1 TYR 6 HB3 0.13 0.32 -0.02 -0.04 2.98 3.36 1br5A1 TYR 6 HD2 0.09 0.02 -0.03 -0.04 7.15 7.19 1br5A1 TYR 6 HE2 0.14 0.17 0.03 -0.04 6.85 7.14 1br5A1 PRO 7 HA 0.11 0.01 0.58 -0.51 4.44 4.63 1br5A1 PRO 7 HB2 0.08 0.01 -0.04 -0.04 2.28 2.29 1br5A1 PRO 7 HB3 0.08 0.02 0.13 -0.04 2.02 2.20 1br5A1 PRO 7 HG2 0.12 -0.07 0.19 -0.04 2.03 2.22 1br5A1 PRO 7 HG3 0.09 0.11 0.10 -0.04 2.03 2.28 1br5A1 PRO 7 HD2 0.25 0.24 0.30 -0.04 3.68 4.43 1br5A1 PRO 7 HD3 0.12 0.14 0.20 -0.04 3.65 4.07 1br5A1 ILE 8 H 0.10 0.22 0.24 -0.55 8.25 8.25 1br5A1 ILE 8 HA 0.14 0.31 0.86 -0.75 4.18 4.74 1br5A1 ILE 8 HB 0.10 -0.07 -0.09 -0.04 1.89 1.80 1br5A1 ILE 8 HG12 0.11 -0.01 0.06 -0.04 1.49 1.61 1br5A1 ILE 8 HG13 0.10 -0.05 -0.04 -0.04 1.21 1.18 1br5A1 ILE 8 HG23 0.14 -0.04 -0.14 -0.04 0.93 0.85 1br5A1 ILE 8 HD13 0.16 0.02 -0.21 -0.04 0.88 0.80 1br5A1 ILE 9 H 0.16 0.52 0.38 -0.55 8.25 8.75 1br5A1 ILE 9 HA 0.13 0.08 0.78 -0.75 4.18 4.42 1br5A1 ILE 9 HB 0.15 -0.01 0.12 -0.04 1.89 2.11 1br5A1 ILE 9 HG12 0.05 0.01 -0.12 -0.04 1.49 1.39 1br5A1 ILE 9 HG13 0.08 0.01 -0.73 -0.04 1.21 0.54 1br5A1 ILE 9 HG23 0.16 0.01 -0.01 -0.04 0.93 1.04 1br5A1 ILE 9 HD13 0.02 0.01 -0.17 -0.04 0.88 0.69 1br5A1 ASN 10 H 0.15 0.16 0.16 -0.55 8.53 8.46 1br5A1 ASN 10 HA 0.12 0.30 1.01 -0.75 4.76 5.44 1br5A1 ASN 10 HB2 0.08 -0.02 0.08 -0.04 2.88 2.98 1br5A1 ASN 10 HB3 0.04 -0.02 0.04 -0.04 2.79 2.80 1br5A1 ASN 10 HD21 0.07 0.04 -0.14 -0.04 7.03 6.96 1br5A1 ASN 10 HD22 0.09 -0.03 -0.23 -0.04 7.74 7.53 1br5A1 PHE 11 H 0.02 0.55 0.40 -0.55 8.34 8.76 1br5A1 PHE 11 HA -0.18 0.10 0.67 -0.75 4.62 4.45 1br5A1 PHE 11 HB2 -1.50 0.11 -0.15 -0.04 3.15 1.57 1br5A1 PHE 11 HB3 -0.65 -0.00 0.00 -0.04 3.06 2.37 1br5A1 PHE 11 HD2 -0.29 0.03 -0.04 -0.04 7.28 6.95 1br5A1 PHE 11 HE2 0.00 -0.05 -0.20 -0.04 7.38 7.09 1br5A1 PHE 11 HZ 0.11 -0.05 -0.09 -0.04 7.32 7.24 1br5A1 THR 12 H -0.96 0.24 0.13 -0.55 8.28 7.14 1br5A1 THR 12 HA -0.48 0.22 0.78 -0.75 4.39 4.16 1br5A1 THR 12 HB -0.25 0.09 -0.21 -0.04 4.32 3.91 1br5A1 THR 12 HG23 -0.26 -0.02 -0.08 -0.04 1.22 0.82 1br5A1 THR 13 H -0.32 0.35 0.12 -0.55 8.28 7.88 1br5A1 THR 13 HA -0.21 0.11 0.54 -0.75 4.39 4.08 1br5A1 THR 13 HB -0.01 0.05 0.11 -0.04 4.32 4.43 1br5A1 THR 13 HG23 0.03 0.02 -0.06 -0.04 1.22 1.16 1br5A1 ALA 14 H -0.33 -0.03 -0.28 -0.55 8.40 7.22 1br5A1 ALA 14 HA -1.11 0.07 0.30 -0.75 4.34 2.85 1br5A1 ALA 14 HB3 -0.39 0.01 -0.07 -0.04 1.41 0.92 1br5A1 GLY 15 H -0.19 0.08 -0.23 -0.55 8.43 7.54 1br5A1 GLY 15 HA2 -0.02 0.28 0.80 -0.51 4.01 4.56 1br5A1 GLY 15 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.77 1br5A1 ALA 16 H -0.07 0.28 -0.25 -0.55 8.40 7.82 1br5A1 ALA 16 HA -0.02 -0.04 0.33 -0.75 4.34 3.86 1br5A1 ALA 16 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1br5A1 THR 17 H 0.10 0.11 0.26 -0.55 8.28 8.20 1br5A1 THR 17 HA 0.03 0.33 0.74 -0.75 4.39 4.74 1br5A1 THR 17 HB 0.03 -0.05 0.16 -0.04 4.32 4.41 1br5A1 THR 17 HG23 0.02 0.10 -0.08 -0.04 1.22 1.21 1br5A1 VAL 18 H 0.02 0.27 0.16 -0.55 8.24 8.14 1br5A1 VAL 18 HA 0.10 0.09 0.30 -0.75 4.13 3.86 1br5A1 VAL 18 HB 0.01 -0.00 0.18 -0.04 2.12 2.26 1br5A1 VAL 18 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 1br5A1 VAL 18 HG23 -0.06 0.05 0.11 -0.04 0.95 1.01 1br5A1 GLN 19 H 0.06 0.09 -0.14 -0.55 8.47 7.93 1br5A1 GLN 19 HA 0.06 0.10 0.37 -0.75 4.36 4.15 1br5A1 GLN 19 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 1br5A1 GLN 19 HB3 0.05 -0.03 0.11 -0.04 2.02 2.11 1br5A1 GLN 19 HG2 0.05 -0.01 -0.03 -0.04 2.40 2.37 1br5A1 GLN 19 HG3 0.03 0.04 0.02 -0.04 2.39 2.44 1br5A1 GLN 19 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1br5A1 GLN 19 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 1br5A1 SER 20 H 0.11 0.08 -0.10 -0.55 8.46 8.01 1br5A1 SER 20 HA 0.13 0.11 0.55 -0.75 4.49 4.53 1br5A1 SER 20 HB2 0.14 0.03 0.13 -0.04 3.95 4.20 1br5A1 SER 20 HB3 0.08 0.04 0.10 -0.04 3.93 4.10 1br5A1 TYR 21 H 0.29 0.45 -0.19 -0.55 8.29 8.28 1br5A1 TYR 21 HA 0.14 0.06 0.52 -0.75 4.56 4.53 1br5A1 TYR 21 HB2 0.16 -0.05 0.02 -0.04 3.06 3.15 1br5A1 TYR 21 HB3 0.07 0.06 0.08 -0.04 2.98 3.15 1br5A1 TYR 21 HD2 -0.11 -0.01 -0.09 -0.04 7.15 6.90 1br5A1 TYR 21 HE2 -0.04 0.08 0.04 -0.04 6.85 6.89 1br5A1 THR 22 H 0.14 0.50 -0.01 -0.55 8.28 8.37 1br5A1 THR 22 HA -0.05 0.06 0.45 -0.75 4.39 4.09 1br5A1 THR 22 HB 0.05 0.02 0.19 -0.04 4.32 4.53 1br5A1 THR 22 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 1br5A1 ASN 23 H 0.06 0.49 -0.03 -0.55 8.53 8.50 1br5A1 ASN 23 HA 0.01 0.01 0.34 -0.75 4.76 4.37 1br5A1 ASN 23 HB2 0.11 0.05 0.21 -0.04 2.88 3.20 1br5A1 ASN 23 HB3 0.08 -0.00 0.05 -0.04 2.79 2.87 1br5A1 ASN 23 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.96 1br5A1 ASN 23 HD22 0.07 -0.04 -0.00 -0.04 7.74 7.72 1br5A1 PHE 24 H 0.15 0.42 -0.23 -0.55 8.34 8.13 1br5A1 PHE 24 HA -0.03 0.01 0.36 -0.75 4.62 4.20 1br5A1 PHE 24 HB2 0.11 -0.01 0.19 -0.04 3.15 3.39 1br5A1 PHE 24 HB3 -0.32 0.10 0.23 -0.04 3.06 3.03 1br5A1 PHE 24 HD2 -0.42 0.08 -0.03 -0.04 7.28 6.86 1br5A1 PHE 24 HE2 -0.16 0.04 -0.13 -0.04 7.38 7.09 1br5A1 PHE 24 HZ -0.07 -0.03 -0.12 -0.04 7.32 7.07 1br5A1 ILE 25 H -0.34 0.53 -0.10 -0.55 8.25 7.78 1br5A1 ILE 25 HA -0.61 -0.02 0.36 -0.75 4.18 3.16 1br5A1 ILE 25 HB -0.33 0.07 0.18 -0.04 1.89 1.77 1br5A1 ILE 25 HG12 -0.86 0.05 0.08 -0.04 1.49 0.73 1br5A1 ILE 25 HG13 -0.62 -0.07 -0.00 -0.04 1.21 0.47 1br5A1 ILE 25 HG23 -0.17 -0.01 -0.19 -0.04 0.93 0.52 1br5A1 ILE 25 HD13 -0.33 0.02 -0.04 -0.04 0.88 0.49 1br5A1 ARG 26 H -0.14 0.66 -0.08 -0.55 8.46 8.35 1br5A1 ARG 26 HA -0.08 0.03 0.41 -0.75 4.34 3.95 1br5A1 ARG 26 HB2 -0.04 0.12 0.17 -0.04 1.90 2.10 1br5A1 ARG 26 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 1br5A1 ARG 26 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 1br5A1 ARG 26 HG3 -0.04 0.07 -0.08 -0.04 1.67 1.58 1br5A1 ARG 26 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1br5A1 ARG 26 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1br5A1 ALA 27 H -0.10 0.63 -0.04 -0.55 8.40 8.34 1br5A1 ALA 27 HA -0.04 0.00 0.32 -0.75 4.34 3.87 1br5A1 ALA 27 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1br5A1 VAL 28 H -0.31 0.55 -0.07 -0.55 8.24 7.87 1br5A1 VAL 28 HA -0.12 -0.01 0.30 -0.75 4.13 3.54 1br5A1 VAL 28 HB -0.47 0.12 0.15 -0.04 2.12 1.87 1br5A1 VAL 28 HG13 -0.19 -0.01 -0.17 -0.04 0.97 0.56 1br5A1 VAL 28 HG23 -0.44 -0.02 -0.03 -0.04 0.95 0.42 1br5A1 ARG 29 H -0.15 0.55 -0.21 -0.55 8.46 8.10 1br5A1 ARG 29 HA -0.06 -0.02 0.35 -0.75 4.34 3.85 1br5A1 ARG 29 HB2 -0.07 0.13 0.22 -0.04 1.90 2.14 1br5A1 ARG 29 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 1br5A1 ARG 29 HG2 -0.08 -0.06 0.07 -0.04 1.67 1.56 1br5A1 ARG 29 HG3 -0.12 0.24 0.09 -0.04 1.67 1.84 1br5A1 ARG 29 HD2 -0.04 -0.07 -0.00 -0.04 3.22 3.06 1br5A1 ARG 29 HD3 -0.03 0.02 0.00 -0.04 3.22 3.18 1br5A1 GLY 30 H -0.05 0.61 -0.10 -0.55 8.43 8.34 1br5A1 GLY 30 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.79 1br5A1 GLY 30 HA3 -0.02 -0.03 0.29 -0.51 4.01 3.74 1br5A1 ARG 31 H -0.03 0.37 -0.31 -0.55 8.46 7.94 1br5A1 ARG 31 HA 0.01 0.04 0.65 -0.75 4.34 4.28 1br5A1 ARG 31 HB2 -0.01 0.10 0.08 -0.04 1.90 2.02 1br5A1 ARG 31 HB3 0.00 -0.00 -0.07 -0.04 1.80 1.69 1br5A1 ARG 31 HG2 0.04 -0.09 -0.09 -0.04 1.67 1.49 1br5A1 ARG 31 HG3 0.04 0.02 0.01 -0.04 1.67 1.70 1br5A1 ARG 31 HD2 0.02 0.04 -0.06 -0.04 3.22 3.17 1br5A1 ARG 31 HD3 0.04 -0.08 -0.07 -0.04 3.22 3.06 1br5A1 LEU 32 H -0.02 0.35 -0.09 -0.55 8.37 8.07 1br5A1 LEU 32 HA 0.00 0.02 0.59 -0.75 4.35 4.22 1br5A1 LEU 32 HB2 -0.00 0.08 0.13 -0.04 1.64 1.81 1br5A1 LEU 32 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1br5A1 LEU 32 HG -0.02 0.26 0.02 -0.04 1.64 1.85 1br5A1 LEU 32 HD13 -0.04 -0.05 -0.14 -0.04 0.93 0.67 1br5A1 LEU 32 HD23 0.01 -0.04 -0.10 -0.04 0.89 0.72 1br5A1 THR 33 H 0.00 0.42 0.03 -0.55 8.28 8.19 1br5A1 THR 33 HA 0.02 0.07 0.46 -0.75 4.39 4.20 1br5A1 THR 33 HB 0.02 -0.02 -0.05 -0.04 4.32 4.22 1br5A1 THR 33 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1br5A1 THR 34 H 0.02 0.29 0.18 -0.55 8.28 8.21 1br5A1 THR 34 HA -0.00 0.05 0.25 -0.75 4.39 3.93 1br5A1 THR 34 HB 0.00 -0.02 -0.09 -0.04 4.32 4.17 1br5A1 THR 34 HG23 -0.01 -0.04 0.04 -0.04 1.22 1.17 1br5A1 GLY 35 H 0.01 0.14 -0.75 -0.55 8.43 7.28 1br5A1 GLY 35 HA2 0.01 0.02 0.29 -0.51 4.01 3.81 1br5A1 GLY 35 HA3 0.01 0.06 0.77 -0.51 4.01 4.34 1br5A1 ALA 36 H 0.01 0.19 -0.29 -0.55 8.40 7.76 1br5A1 ALA 36 HA 0.00 0.05 0.27 -0.75 4.34 3.91 1br5A1 ALA 36 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 1br5A1 ASP 37 H -0.01 0.04 0.07 -0.55 8.40 7.96 1br5A1 ASP 37 HA -0.01 0.01 0.34 -0.75 4.63 4.22 1br5A1 ASP 37 HB2 0.03 -0.04 -0.00 -0.04 2.71 2.65 1br5A1 ASP 37 HB3 0.03 0.16 0.47 -0.04 2.70 3.32 1br5A1 VAL 38 H -0.03 0.17 0.06 -0.55 8.24 7.88 1br5A1 VAL 38 HA -0.01 0.38 0.58 -0.75 4.13 4.33 1br5A1 VAL 38 HB -0.01 -0.02 -0.19 -0.04 2.12 1.87 1br5A1 VAL 38 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.65 1br5A1 VAL 38 HG23 -0.03 -0.04 0.05 -0.04 0.95 0.89 1br5A1 ARG 39 H -0.03 0.71 0.07 -0.55 8.46 8.66 1br5A1 ARG 39 HA -0.18 0.13 0.86 -0.75 4.34 4.40 1br5A1 ARG 39 HB2 -0.04 0.02 0.04 -0.04 1.90 1.89 1br5A1 ARG 39 HB3 -0.18 0.07 -0.04 -0.04 1.80 1.61 1br5A1 ARG 39 HG2 -0.07 -0.03 -0.19 -0.04 1.67 1.34 1br5A1 ARG 39 HG3 -0.10 -0.01 -0.08 -0.04 1.67 1.44 1br5A1 ARG 39 HD2 -0.14 0.08 -0.02 -0.04 3.22 3.10 1br5A1 ARG 39 HD3 -0.13 0.01 -0.05 -0.04 3.22 3.01 1br5A1 HIS 40 H -0.23 0.20 0.06 -0.55 8.41 7.89 1br5A1 HIS 40 HA -0.00 0.02 0.29 -0.75 4.63 4.18 1br5A1 HIS 40 HB2 0.02 0.06 0.09 -0.04 3.26 3.39 1br5A1 HIS 40 HB3 0.01 -0.05 0.16 -0.04 3.20 3.28 1br5A1 HIS 40 HD2 0.03 -0.02 -0.21 -0.04 6.97 6.73 1br5A1 HIS 40 HE1 0.00 -0.03 -0.18 -0.04 7.75 7.50 1br5A1 GLU 41 H 0.02 0.06 -0.47 -0.55 8.60 7.66 1br5A1 GLU 41 HA 0.02 -0.04 0.12 -0.75 4.29 3.65 1br5A1 GLU 41 HB2 0.06 0.27 0.27 -0.04 2.09 2.64 1br5A1 GLU 41 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1br5A1 GLU 41 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.31 1br5A1 GLU 41 HG3 0.04 -0.10 -0.26 -0.04 2.34 1.98 1br5A1 ILE 42 H 0.05 0.57 -0.30 -0.55 8.25 8.02 1br5A1 ILE 42 HA 0.04 0.23 0.68 -0.75 4.18 4.38 1br5A1 ILE 42 HB 0.05 -0.03 0.01 -0.04 1.89 1.89 1br5A1 ILE 42 HG12 0.08 0.10 -0.11 -0.04 1.49 1.52 1br5A1 ILE 42 HG13 0.07 -0.01 -0.28 -0.04 1.21 0.94 1br5A1 ILE 42 HG23 0.05 0.05 -0.29 -0.04 0.93 0.69 1br5A1 ILE 42 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.85 1br5A1 PRO 43 HA 0.02 0.23 0.67 -0.51 4.44 4.84 1br5A1 PRO 43 HB2 0.03 -0.05 0.03 -0.04 2.28 2.26 1br5A1 PRO 43 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 1br5A1 PRO 43 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 1br5A1 PRO 43 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 1br5A1 PRO 43 HD2 0.04 0.36 0.37 -0.04 3.68 4.40 1br5A1 PRO 43 HD3 0.03 0.20 0.35 -0.04 3.65 4.19 1br5A1 VAL 44 H 0.02 0.68 0.31 -0.55 8.24 8.70 1br5A1 VAL 44 HA 0.02 0.12 0.89 -0.75 4.13 4.40 1br5A1 VAL 44 HB 0.07 -0.03 0.01 -0.04 2.12 2.13 1br5A1 VAL 44 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.67 1br5A1 VAL 44 HG23 -0.02 0.07 -0.18 -0.04 0.95 0.78 1br5A1 LEU 45 H 0.06 0.57 0.28 -0.55 8.37 8.73 1br5A1 LEU 45 HA 0.06 0.16 0.57 -0.75 4.35 4.39 1br5A1 LEU 45 HB2 0.12 0.15 0.21 -0.04 1.64 2.08 1br5A1 LEU 45 HB3 0.10 -0.02 0.01 -0.04 1.64 1.70 1br5A1 LEU 45 HG 0.09 0.36 0.06 -0.04 1.64 2.11 1br5A1 LEU 45 HD13 0.09 -0.01 -0.21 -0.04 0.93 0.77 1br5A1 LEU 45 HD23 0.33 -0.06 -0.32 -0.04 0.89 0.79 1br5A1 PRO 46 HA -0.05 -0.02 0.46 -0.51 4.44 4.32 1br5A1 PRO 46 HB2 -0.07 0.05 -0.10 -0.04 2.28 2.11 1br5A1 PRO 46 HB3 -0.04 0.02 0.09 -0.04 2.02 2.04 1br5A1 PRO 46 HG2 -0.04 -0.09 -0.04 -0.04 2.03 1.82 1br5A1 PRO 46 HG3 -0.03 0.14 0.03 -0.04 2.03 2.14 1br5A1 PRO 46 HD2 0.02 0.21 0.21 -0.04 3.68 4.07 1br5A1 PRO 46 HD3 0.01 0.09 0.27 -0.04 3.65 3.97 1br5A1 ASN 47 H -0.30 0.10 0.13 -0.55 8.53 7.91 1br5A1 ASN 47 HA -0.30 0.07 0.34 -0.75 4.76 4.11 1br5A1 ASN 47 HB2 -1.19 0.09 0.10 -0.04 2.88 1.85 1br5A1 ASN 47 HB3 -0.39 -0.05 0.05 -0.04 2.79 2.36 1br5A1 ASN 47 HD21 -0.15 0.02 -0.03 -0.04 7.03 6.83 1br5A1 ASN 47 HD22 -0.47 0.06 -0.03 -0.04 7.74 7.26 1br5A1 ARG 48 H -0.11 0.15 0.19 -0.55 8.46 8.14 1br5A1 ARG 48 HA -0.09 0.16 0.37 -0.75 4.34 4.02 1br5A1 ARG 48 HB2 -0.06 -0.01 0.00 -0.04 1.90 1.79 1br5A1 ARG 48 HB3 -0.05 0.03 0.11 -0.04 1.80 1.84 1br5A1 ARG 48 HG2 -0.03 0.08 0.12 -0.04 1.67 1.79 1br5A1 ARG 48 HG3 -0.05 -0.08 0.05 -0.04 1.67 1.55 1br5A1 ARG 48 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1br5A1 ARG 48 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 1br5A1 VAL 49 H -0.13 0.01 -0.28 -0.55 8.24 7.29 1br5A1 VAL 49 HA -0.06 0.07 0.40 -0.75 4.13 3.78 1br5A1 VAL 49 HB -0.11 -0.04 0.06 -0.04 2.12 1.99 1br5A1 VAL 49 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 1br5A1 VAL 49 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 1br5A1 GLY 50 H -0.12 0.10 -0.13 -0.55 8.43 7.74 1br5A1 GLY 50 HA2 -0.06 0.14 0.55 -0.51 4.01 4.12 1br5A1 GLY 50 HA3 -0.07 -0.04 0.32 -0.51 4.01 3.71 1br5A1 LEU 51 H -0.08 0.34 -0.83 -0.55 8.37 7.25 1br5A1 LEU 51 HA -0.07 0.19 0.84 -0.75 4.35 4.55 1br5A1 LEU 51 HB2 -0.10 0.19 -0.12 -0.04 1.64 1.57 1br5A1 LEU 51 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.50 1br5A1 LEU 51 HG -0.09 0.07 -0.29 -0.04 1.64 1.29 1br5A1 LEU 51 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 1br5A1 LEU 51 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 1br5A1 PRO 52 HA -0.06 0.05 0.61 -0.51 4.44 4.53 1br5A1 PRO 52 HB2 -0.05 -0.09 -0.01 -0.04 2.28 2.10 1br5A1 PRO 52 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 1br5A1 PRO 52 HG2 -0.04 0.01 0.04 -0.04 2.03 2.00 1br5A1 PRO 52 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 1br5A1 PRO 52 HD2 -0.05 0.15 0.26 -0.04 3.68 3.99 1br5A1 PRO 52 HD3 -0.05 0.21 0.01 -0.04 3.65 3.78 1br5A1 ILE 53 H -0.08 0.15 0.17 -0.55 8.25 7.94 1br5A1 ILE 53 HA -0.04 0.08 0.30 -0.75 4.18 3.76 1br5A1 ILE 53 HB -0.21 0.02 0.13 -0.04 1.89 1.79 1br5A1 ILE 53 HG12 -0.12 0.00 0.09 -0.04 1.49 1.43 1br5A1 ILE 53 HG13 -0.12 -0.03 0.16 -0.04 1.21 1.18 1br5A1 ILE 53 HG23 -0.14 0.01 0.07 -0.04 0.93 0.83 1br5A1 ILE 53 HD13 -0.41 0.01 0.03 -0.04 0.88 0.48 1br5A1 ASN 54 H -0.04 0.04 -0.28 -0.55 8.53 7.70 1br5A1 ASN 54 HA -0.03 0.17 0.30 -0.75 4.76 4.45 1br5A1 ASN 54 HB2 -0.13 0.06 0.16 -0.04 2.88 2.93 1br5A1 ASN 54 HB3 -0.12 0.03 0.10 -0.04 2.79 2.75 1br5A1 ASN 54 HD21 -0.05 -0.04 -0.08 -0.04 7.03 6.83 1br5A1 ASN 54 HD22 -0.05 0.04 -0.12 -0.04 7.74 7.57 1br5A1 GLN 55 H 0.04 0.39 -0.72 -0.55 8.47 7.64 1br5A1 GLN 55 HA 0.09 0.16 0.72 -0.75 4.36 4.57 1br5A1 GLN 55 HB2 -0.02 -0.03 -0.00 -0.04 2.15 2.06 1br5A1 GLN 55 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 1br5A1 GLN 55 HG2 -0.01 0.01 0.04 -0.04 2.40 2.40 1br5A1 GLN 55 HG3 0.02 0.07 0.08 -0.04 2.39 2.51 1br5A1 GLN 55 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.84 1br5A1 GLN 55 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1br5A1 ARG 56 H 0.14 0.56 0.05 -0.55 8.46 8.66 1br5A1 ARG 56 HA -0.31 0.12 0.36 -0.75 4.34 3.75 1br5A1 ARG 56 HB2 -0.22 0.24 0.23 -0.04 1.90 2.11 1br5A1 ARG 56 HB3 -1.62 -0.09 -0.04 -0.04 1.80 -0.00 1br5A1 ARG 56 HG2 -0.18 0.12 -0.27 -0.04 1.67 1.29 1br5A1 ARG 56 HG3 -0.22 -0.07 -0.04 -0.04 1.67 1.30 1br5A1 ARG 56 HD2 -0.49 -0.03 0.18 -0.04 3.22 2.85 1br5A1 ARG 56 HD3 -0.22 0.06 -0.06 -0.04 3.22 2.96 1br5A1 PHE 57 H -0.26 0.22 -0.05 -0.55 8.34 7.70 1br5A1 PHE 57 HA -0.13 0.29 1.21 -0.75 4.62 5.23 1br5A1 PHE 57 HB2 -1.08 -0.01 -0.05 -0.04 3.15 1.97 1br5A1 PHE 57 HB3 -0.29 0.02 0.02 -0.04 3.06 2.77 1br5A1 PHE 57 HD2 -0.42 0.09 -0.25 -0.04 7.28 6.66 1br5A1 PHE 57 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.16 1br5A1 PHE 57 HZ -0.03 -0.08 -0.19 -0.04 7.32 6.97 1br5A1 ILE 58 H 0.13 0.47 0.37 -0.55 8.25 8.67 1br5A1 ILE 58 HA 0.12 0.25 0.70 -0.75 4.18 4.50 1br5A1 ILE 58 HB 0.07 -0.07 0.01 -0.04 1.89 1.85 1br5A1 ILE 58 HG12 0.03 0.01 -0.22 -0.04 1.49 1.28 1br5A1 ILE 58 HG13 0.06 0.00 -0.04 -0.04 1.21 1.20 1br5A1 ILE 58 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.76 1br5A1 ILE 58 HD13 0.06 0.09 -0.25 -0.04 0.88 0.74 1br5A1 LEU 59 H 0.15 0.82 0.34 -0.55 8.37 9.13 1br5A1 LEU 59 HA 0.19 0.37 1.06 -0.75 4.35 5.22 1br5A1 LEU 59 HB2 0.19 0.14 -0.07 -0.04 1.64 1.86 1br5A1 LEU 59 HB3 0.23 -0.10 -0.07 -0.04 1.64 1.65 1br5A1 LEU 59 HG 0.34 -0.06 -0.15 -0.04 1.64 1.74 1br5A1 LEU 59 HD13 -0.01 0.03 -0.32 -0.04 0.93 0.58 1br5A1 LEU 59 HD23 0.23 0.01 -0.18 -0.04 0.89 0.91 1br5A1 VAL 60 H 0.20 0.50 0.28 -0.55 8.24 8.67 1br5A1 VAL 60 HA 0.21 0.26 1.11 -0.75 4.13 4.95 1br5A1 VAL 60 HB 0.20 -0.09 0.13 -0.04 2.12 2.31 1br5A1 VAL 60 HG13 0.34 -0.00 -0.20 -0.04 0.97 1.07 1br5A1 VAL 60 HG23 0.17 0.01 -0.20 -0.04 0.95 0.89 1br5A1 GLU 61 H 0.16 0.60 0.26 -0.55 8.60 9.07 1br5A1 GLU 61 HA 0.09 0.21 0.91 -0.75 4.29 4.75 1br5A1 GLU 61 HB2 0.11 0.01 0.02 -0.04 2.09 2.18 1br5A1 GLU 61 HB3 0.08 -0.12 0.17 -0.04 1.99 2.07 1br5A1 GLU 61 HG2 0.07 0.08 -0.03 -0.04 2.34 2.41 1br5A1 GLU 61 HG3 0.07 0.01 -0.07 -0.04 2.34 2.31 1br5A1 LEU 62 H 0.07 0.82 0.44 -0.55 8.37 9.15 1br5A1 LEU 62 HA 0.03 0.08 0.83 -0.75 4.35 4.54 1br5A1 LEU 62 HB2 0.07 0.11 0.18 -0.04 1.64 1.97 1br5A1 LEU 62 HB3 0.03 -0.06 0.19 -0.04 1.64 1.76 1br5A1 LEU 62 HG 0.08 -0.03 -0.00 -0.04 1.64 1.65 1br5A1 LEU 62 HD13 0.08 0.01 -0.13 -0.04 0.93 0.84 1br5A1 LEU 62 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.88 1br5A1 SER 63 H -0.07 0.58 0.40 -0.55 8.46 8.82 1br5A1 SER 63 HA -0.07 0.23 0.94 -0.75 4.49 4.83 1br5A1 SER 63 HB2 -0.14 -0.05 0.11 -0.04 3.95 3.84 1br5A1 SER 63 HB3 -0.10 -0.06 0.15 -0.04 3.93 3.88 1br5A1 ASN 64 H -0.12 0.23 0.31 -0.55 8.53 8.41 1br5A1 ASN 64 HA -0.12 0.01 1.01 -0.75 4.76 4.90 1br5A1 ASN 64 HB2 -0.07 0.21 -0.44 -0.04 2.88 2.54 1br5A1 ASN 64 HB3 -0.09 -0.17 -0.02 -0.04 2.79 2.47 1br5A1 ASN 64 HD21 0.03 0.13 -0.02 -0.04 7.03 7.12 1br5A1 ASN 64 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.52 1br5A1 HIS 65 H -0.01 0.21 0.16 -0.55 8.41 8.22 1br5A1 HIS 65 HA -0.06 0.06 0.40 -0.75 4.63 4.28 1br5A1 HIS 65 HB2 -0.05 -0.02 0.10 -0.04 3.26 3.25 1br5A1 HIS 65 HB3 -0.03 0.08 -0.07 -0.04 3.20 3.13 1br5A1 HIS 65 HD2 -0.05 0.03 -0.07 -0.04 6.97 6.84 1br5A1 HIS 65 HE1 -0.03 -0.01 0.07 -0.04 7.75 7.74 1br5A1 ALA 66 H -0.01 0.00 -0.49 -0.55 8.40 7.36 1br5A1 ALA 66 HA 0.02 0.24 0.75 -0.75 4.34 4.60 1br5A1 ALA 66 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1br5A1 GLU 67 H -0.06 0.43 -0.00 -0.55 8.60 8.42 1br5A1 GLU 67 HA -0.10 -0.01 0.38 -0.75 4.29 3.81 1br5A1 GLU 67 HB2 -0.05 -0.02 -0.10 -0.04 2.09 1.88 1br5A1 GLU 67 HB3 -0.06 0.13 0.13 -0.04 1.99 2.15 1br5A1 GLU 67 HG2 -0.04 0.01 0.05 -0.04 2.34 2.31 1br5A1 GLU 67 HG3 -0.07 -0.01 0.03 -0.04 2.34 2.25 1br5A1 LEU 68 H -0.16 0.05 0.00 -0.55 8.37 7.72 1br5A1 LEU 68 HA -0.54 0.23 0.85 -0.75 4.35 4.13 1br5A1 LEU 68 HB2 -0.32 -0.07 -0.12 -0.04 1.64 1.09 1br5A1 LEU 68 HB3 -1.18 0.06 0.01 -0.04 1.64 0.49 1br5A1 LEU 68 HG -0.15 -0.18 -0.29 -0.04 1.64 0.97 1br5A1 LEU 68 HD13 -0.11 0.00 -0.07 -0.04 0.93 0.71 1br5A1 LEU 68 HD23 -0.27 0.07 -0.28 -0.04 0.89 0.37 1br5A1 SER 69 H -0.31 0.22 0.18 -0.55 8.46 8.00 1br5A1 SER 69 HA -0.08 0.33 0.99 -0.75 4.49 4.97 1br5A1 SER 69 HB2 -0.06 -0.05 -0.04 -0.04 3.95 3.77 1br5A1 SER 69 HB3 -0.01 0.05 -0.08 -0.04 3.93 3.84 1br5A1 VAL 70 H 0.02 0.63 0.40 -0.55 8.24 8.73 1br5A1 VAL 70 HA 0.12 0.30 0.89 -0.75 4.13 4.69 1br5A1 VAL 70 HB 0.04 0.00 0.13 -0.04 2.12 2.25 1br5A1 VAL 70 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.88 1br5A1 VAL 70 HG23 0.17 0.01 -0.22 -0.04 0.95 0.87 1br5A1 THR 71 H 0.03 0.66 0.38 -0.55 8.28 8.80 1br5A1 THR 71 HA 0.12 0.33 0.98 -0.75 4.39 5.06 1br5A1 THR 71 HB -0.08 -0.01 0.15 -0.04 4.32 4.33 1br5A1 THR 71 HG23 0.29 -0.01 -0.18 -0.04 1.22 1.28 1br5A1 LEU 72 H 0.18 0.58 0.32 -0.55 8.37 8.90 1br5A1 LEU 72 HA 0.28 0.20 1.15 -0.75 4.35 5.23 1br5A1 LEU 72 HB2 0.19 -0.01 0.15 -0.04 1.64 1.93 1br5A1 LEU 72 HB3 0.21 0.05 -0.05 -0.04 1.64 1.82 1br5A1 LEU 72 HG 0.23 0.05 0.03 -0.04 1.64 1.91 1br5A1 LEU 72 HD13 0.10 -0.02 -0.16 -0.04 0.93 0.82 1br5A1 LEU 72 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 1br5A1 ALA 73 H 0.31 0.57 0.33 -0.55 8.40 9.06 1br5A1 ALA 73 HA 0.17 0.34 1.03 -0.75 4.34 5.12 1br5A1 ALA 73 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 1br5A1 LEU 74 H 0.19 0.78 0.31 -0.55 8.37 9.10 1br5A1 LEU 74 HA 0.20 0.24 0.82 -0.75 4.35 4.85 1br5A1 LEU 74 HB2 0.12 0.02 0.01 -0.04 1.64 1.74 1br5A1 LEU 74 HB3 0.10 0.03 -0.25 -0.04 1.64 1.48 1br5A1 LEU 74 HG 0.06 0.02 -0.18 -0.04 1.64 1.50 1br5A1 LEU 74 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 1br5A1 LEU 74 HD23 0.14 -0.00 -0.33 -0.04 0.89 0.65 1br5A1 ASP 75 H 0.22 0.52 0.11 -0.55 8.40 8.71 1br5A1 ASP 75 HA -0.04 0.29 0.78 -0.75 4.63 4.91 1br5A1 ASP 75 HB2 0.26 0.03 0.06 -0.04 2.71 3.02 1br5A1 ASP 75 HB3 0.14 -0.21 0.11 -0.04 2.70 2.70 1br5A1 VAL 76 H -0.17 0.68 0.29 -0.55 8.24 8.50 1br5A1 VAL 76 HA 0.00 0.03 0.37 -0.75 4.13 3.79 1br5A1 VAL 76 HB -0.15 0.07 0.21 -0.04 2.12 2.21 1br5A1 VAL 76 HG13 -0.04 0.06 0.01 -0.04 0.97 0.96 1br5A1 VAL 76 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.76 1br5A1 THR 77 H -0.06 0.09 -0.13 -0.55 8.28 7.63 1br5A1 THR 77 HA 0.02 0.21 0.21 -0.75 4.39 4.08 1br5A1 THR 77 HB -0.01 -0.05 0.13 -0.04 4.32 4.35 1br5A1 THR 77 HG23 -0.08 0.08 -0.04 -0.04 1.22 1.14 1br5A1 ASN 78 H 0.11 0.25 -0.42 -0.55 8.53 7.93 1br5A1 ASN 78 HA 0.46 0.12 0.30 -0.75 4.76 4.89 1br5A1 ASN 78 HB2 0.44 -0.04 0.16 -0.04 2.88 3.40 1br5A1 ASN 78 HB3 0.21 0.15 0.01 -0.04 2.79 3.12 1br5A1 ASN 78 HD21 -0.09 -0.04 -0.06 -0.04 7.03 6.79 1br5A1 ASN 78 HD22 0.07 0.02 -0.04 -0.04 7.74 7.76 1br5A1 ALA 79 H 0.11 0.38 0.12 -0.55 8.40 8.46 1br5A1 ALA 79 HA 0.05 0.08 0.20 -0.75 4.34 3.92 1br5A1 ALA 79 HB3 -0.10 0.04 0.07 -0.04 1.41 1.38 1br5A1 TYR 80 H 0.24 0.01 -0.42 -0.55 8.29 7.57 1br5A1 TYR 80 HA -0.01 0.07 0.41 -0.75 4.56 4.28 1br5A1 TYR 80 HB2 0.06 0.02 -0.00 -0.04 3.06 3.10 1br5A1 TYR 80 HB3 0.09 -0.06 -0.07 -0.04 2.98 2.89 1br5A1 TYR 80 HD2 0.05 0.04 -0.30 -0.04 7.15 6.90 1br5A1 TYR 80 HE2 -0.09 -0.04 -0.04 -0.04 6.85 6.64 1br5A1 VAL 81 H -0.22 0.11 0.18 -0.55 8.24 7.76 1br5A1 VAL 81 HA 0.19 0.29 0.73 -0.75 4.13 4.59 1br5A1 VAL 81 HB 0.03 -0.06 0.21 -0.04 2.12 2.26 1br5A1 VAL 81 HG13 0.30 -0.01 -0.02 -0.04 0.97 1.20 1br5A1 VAL 81 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 1br5A1 VAL 82 H 0.30 0.57 0.29 -0.55 8.24 8.85 1br5A1 VAL 82 HA 0.52 0.06 0.67 -0.75 4.13 4.63 1br5A1 VAL 82 HB 0.28 -0.05 0.06 -0.04 2.12 2.38 1br5A1 VAL 82 HG13 0.37 0.03 -0.12 -0.04 0.97 1.20 1br5A1 VAL 82 HG23 0.14 0.02 -0.14 -0.04 0.95 0.92 1br5A1 GLY 83 H 0.26 0.30 0.18 -0.55 8.43 8.63 1br5A1 GLY 83 HA2 -0.06 -0.01 0.47 -0.51 4.01 3.90 1br5A1 GLY 83 HA3 -0.09 0.14 0.61 -0.51 4.01 4.16 1br5A1 TYR 84 H -0.19 0.71 0.48 -0.55 8.29 8.74 1br5A1 TYR 84 HA -0.02 0.15 0.92 -0.75 4.56 4.85 1br5A1 TYR 84 HB2 0.01 0.06 0.09 -0.04 3.06 3.19 1br5A1 TYR 84 HB3 0.17 -0.04 -0.35 -0.04 2.98 2.73 1br5A1 TYR 84 HD2 0.09 -0.02 -0.14 -0.04 7.15 7.04 1br5A1 TYR 84 HE2 0.03 0.05 -0.22 -0.04 6.85 6.67 1br5A1 ARG 85 H -0.24 0.55 0.43 -0.55 8.46 8.65 1br5A1 ARG 85 HA -0.61 0.28 1.06 -0.75 4.34 4.32 1br5A1 ARG 85 HB2 -1.98 -0.05 -0.13 -0.04 1.90 -0.31 1br5A1 ARG 85 HB3 -0.76 -0.08 0.12 -0.04 1.80 1.04 1br5A1 ARG 85 HG2 -0.33 0.21 -0.04 -0.04 1.67 1.47 1br5A1 ARG 85 HG3 -0.44 -0.04 -0.10 -0.04 1.67 1.05 1br5A1 ARG 85 HD2 -0.13 -0.06 -0.11 -0.04 3.22 2.88 1br5A1 ARG 85 HD3 -0.17 -0.10 -0.18 -0.04 3.22 2.73 1br5A1 ALA 86 H -0.23 0.62 0.19 -0.55 8.40 8.44 1br5A1 ALA 86 HA 0.06 0.18 0.92 -0.75 4.34 4.75 1br5A1 ALA 86 HB3 0.12 -0.01 0.01 -0.04 1.41 1.49 1br5A1 GLY 87 H 0.10 0.20 0.20 -0.55 8.43 8.38 1br5A1 GLY 87 HA2 0.05 0.04 0.40 -0.51 4.01 3.99 1br5A1 GLY 87 HA3 -0.03 0.00 0.57 -0.51 4.01 4.04 1br5A1 ASN 88 H -0.05 0.12 0.28 -0.55 8.53 8.33 1br5A1 ASN 88 HA -0.05 0.31 1.02 -0.75 4.76 5.28 1br5A1 ASN 88 HB2 -0.03 -0.03 0.12 -0.04 2.88 2.90 1br5A1 ASN 88 HB3 -0.04 -0.03 0.17 -0.04 2.79 2.84 1br5A1 ASN 88 HD21 -0.02 0.09 0.05 -0.04 7.03 7.11 1br5A1 ASN 88 HD22 -0.04 0.01 0.19 -0.04 7.74 7.85 1br5A1 SER 89 H -0.09 0.41 0.04 -0.55 8.46 8.27 1br5A1 SER 89 HA -0.17 0.31 1.05 -0.75 4.49 4.92 1br5A1 SER 89 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 1br5A1 SER 89 HB3 -0.32 0.06 0.06 -0.04 3.93 3.69 1br5A1 ALA 90 H -0.39 0.73 0.45 -0.55 8.40 8.64 1br5A1 ALA 90 HA -0.52 0.22 1.05 -0.75 4.34 4.33 1br5A1 ALA 90 HB3 -0.14 -0.01 0.03 -0.04 1.41 1.24 1br5A1 TYR 91 H -0.54 0.63 0.41 -0.55 8.29 8.24 1br5A1 TYR 91 HA -0.29 0.34 0.95 -0.75 4.56 4.81 1br5A1 TYR 91 HB2 -0.20 -0.06 0.04 -0.04 3.06 2.81 1br5A1 TYR 91 HB3 -0.94 -0.02 -0.01 -0.04 2.98 1.96 1br5A1 TYR 91 HD2 -0.48 0.00 -0.15 -0.04 7.15 6.48 1br5A1 TYR 91 HE2 -0.33 0.01 -0.14 -0.04 6.85 6.35 1br5A1 PHE 92 H -0.19 0.41 0.39 -0.55 8.34 8.40 1br5A1 PHE 92 HA -0.04 0.10 1.19 -0.75 4.62 5.11 1br5A1 PHE 92 HB2 -0.06 -0.02 0.15 -0.04 3.15 3.17 1br5A1 PHE 92 HB3 0.01 0.09 0.17 -0.04 3.06 3.29 1br5A1 PHE 92 HD2 -0.06 0.09 -0.11 -0.04 7.28 7.16 1br5A1 PHE 92 HE2 -0.11 -0.03 -0.13 -0.04 7.38 7.07 1br5A1 PHE 92 HZ 0.19 -0.08 -0.12 -0.04 7.32 7.28 1br5A1 PHE 93 H 0.20 0.45 0.24 -0.55 8.34 8.68 1br5A1 PHE 93 HA 0.25 0.06 0.61 -0.75 4.62 4.79 1br5A1 PHE 93 HB2 0.16 0.04 0.08 -0.04 3.15 3.38 1br5A1 PHE 93 HB3 0.11 -0.14 0.13 -0.04 3.06 3.12 1br5A1 PHE 93 HD2 -0.01 0.12 -0.19 -0.04 7.28 7.16 1br5A1 PHE 93 HE2 -0.32 0.01 -0.13 -0.04 7.38 6.91 1br5A1 PHE 93 HZ -1.52 -0.03 -0.08 -0.04 7.32 5.66 1br5A1 HIS 94 H 0.29 0.55 -0.03 -0.55 8.41 8.68 1br5A1 HIS 94 HA 0.09 0.14 0.56 -0.75 4.63 4.66 1br5A1 HIS 94 HB2 0.08 0.15 -0.38 -0.04 3.26 3.07 1br5A1 HIS 94 HB3 0.10 -0.22 -0.27 -0.04 3.20 2.77 1br5A1 HIS 94 HD2 0.06 -0.09 -0.15 -0.04 6.97 6.75 1br5A1 HIS 94 HE1 0.04 -0.06 -0.03 -0.04 7.75 7.65 1br5A1 PRO 95 HA -0.02 -0.02 0.44 -0.51 4.44 4.33 1br5A1 PRO 95 HB2 -0.09 -0.06 0.04 -0.04 2.28 2.13 1br5A1 PRO 95 HB3 -0.06 0.06 -0.04 -0.04 2.02 1.95 1br5A1 PRO 95 HG2 -0.34 -0.00 0.02 -0.04 2.03 1.67 1br5A1 PRO 95 HG3 -0.15 0.05 0.07 -0.04 2.03 1.96 1br5A1 PRO 95 HD2 -0.29 0.11 0.23 -0.04 3.68 3.69 1br5A1 PRO 95 HD3 -0.07 0.24 0.15 -0.04 3.65 3.94 1br5A1 ASP 96 H -0.05 0.09 0.16 -0.55 8.40 8.06 1br5A1 ASP 96 HA 0.02 0.24 0.63 -0.75 4.63 4.77 1br5A1 ASP 96 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.71 1br5A1 ASP 96 HB3 -0.03 0.01 0.03 -0.04 2.70 2.66 1br5A1 ASN 97 H -0.05 0.22 -0.12 -0.55 8.53 8.04 1br5A1 ASN 97 HA -0.01 0.13 0.44 -0.75 4.76 4.57 1br5A1 ASN 97 HB2 -0.01 0.10 0.18 -0.04 2.88 3.12 1br5A1 ASN 97 HB3 -0.02 0.09 -0.56 -0.04 2.79 2.26 1br5A1 ASN 97 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.02 1br5A1 ASN 97 HD22 -0.01 0.12 0.02 -0.04 7.74 7.83 1br5A1 GLN 98 H -0.01 0.24 0.13 -0.55 8.47 8.28 1br5A1 GLN 98 HA -0.02 0.13 0.50 -0.75 4.36 4.21 1br5A1 GLN 98 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 1br5A1 GLN 98 HB3 -0.01 -0.03 0.17 -0.04 2.02 2.10 1br5A1 GLN 98 HG2 -0.01 0.02 -0.11 -0.04 2.40 2.27 1br5A1 GLN 98 HG3 -0.00 0.05 -0.02 -0.04 2.39 2.38 1br5A1 GLN 98 HE21 -0.00 0.04 -0.08 -0.04 6.97 6.89 1br5A1 GLN 98 HE22 0.00 0.03 -0.13 -0.04 7.69 7.55 1br5A1 GLU 99 H -0.01 0.12 -0.10 -0.55 8.60 8.06 1br5A1 GLU 99 HA -0.00 0.12 0.35 -0.75 4.29 4.01 1br5A1 GLU 99 HB2 -0.01 -0.03 0.00 -0.04 2.09 2.01 1br5A1 GLU 99 HB3 -0.01 0.12 0.03 -0.04 1.99 2.08 1br5A1 GLU 99 HG2 -0.01 0.05 0.03 -0.04 2.34 2.38 1br5A1 GLU 99 HG3 -0.01 -0.11 0.07 -0.04 2.34 2.24 1br5A1 ASP 100 H -0.02 0.05 -0.36 -0.55 8.40 7.52 1br5A1 ASP 100 HA 0.03 0.12 0.42 -0.75 4.63 4.45 1br5A1 ASP 100 HB2 -0.03 -0.02 0.16 -0.04 2.71 2.78 1br5A1 ASP 100 HB3 -0.00 0.05 0.05 -0.04 2.70 2.75 1br5A1 ALA 101 H -0.04 0.49 0.02 -0.55 8.40 8.32 1br5A1 ALA 101 HA -0.09 0.02 0.32 -0.75 4.34 3.84 1br5A1 ALA 101 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1br5A1 GLU 102 H -0.01 0.40 -0.40 -0.55 8.60 8.05 1br5A1 GLU 102 HA -0.00 0.03 0.41 -0.75 4.29 3.98 1br5A1 GLU 102 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1br5A1 GLU 102 HB3 0.03 0.18 0.17 -0.04 1.99 2.32 1br5A1 GLU 102 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.32 1br5A1 GLU 102 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.26 1br5A1 ALA 103 H 0.07 0.47 0.03 -0.55 8.40 8.42 1br5A1 ALA 103 HA 0.27 0.03 0.45 -0.75 4.34 4.33 1br5A1 ALA 103 HB3 0.17 0.00 0.13 -0.04 1.41 1.68 1br5A1 ILE 104 H 0.02 0.57 -0.14 -0.55 8.25 8.14 1br5A1 ILE 104 HA -0.30 -0.03 0.33 -0.75 4.18 3.43 1br5A1 ILE 104 HB -0.11 0.20 0.06 -0.04 1.89 2.00 1br5A1 ILE 104 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1br5A1 ILE 104 HG13 -0.19 -0.03 0.01 -0.04 1.21 0.95 1br5A1 ILE 104 HG23 -0.49 0.01 -0.06 -0.04 0.93 0.34 1br5A1 ILE 104 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 1br5A1 THR 105 H -0.10 0.43 -0.55 -0.55 8.28 7.51 1br5A1 THR 105 HA -0.31 0.02 0.25 -0.75 4.39 3.59 1br5A1 THR 105 HB -0.25 -0.06 0.07 -0.04 4.32 4.04 1br5A1 THR 105 HG23 -0.16 0.01 0.04 -0.04 1.22 1.08 1br5A1 HIS 106 H 0.09 0.53 -0.31 -0.55 8.41 8.18 1br5A1 HIS 106 HA 0.14 0.13 0.80 -0.75 4.63 4.94 1br5A1 HIS 106 HB2 0.27 0.07 0.06 -0.04 3.26 3.61 1br5A1 HIS 106 HB3 0.40 -0.02 0.15 -0.04 3.20 3.68 1br5A1 HIS 106 HD2 0.08 0.21 0.21 -0.04 6.97 7.42 1br5A1 HIS 106 HE1 0.06 -0.05 -0.01 -0.04 7.75 7.70 1br5A1 LEU 107 H -0.20 0.30 -0.47 -0.55 8.37 7.45 1br5A1 LEU 107 HA -0.23 0.11 0.53 -0.75 4.35 4.01 1br5A1 LEU 107 HB2 -0.33 0.33 0.08 -0.04 1.64 1.68 1br5A1 LEU 107 HB3 -0.51 -0.31 0.12 -0.04 1.64 0.90 1br5A1 LEU 107 HG -0.43 -0.07 -0.05 -0.04 1.64 1.05 1br5A1 LEU 107 HD13 -0.93 0.00 -0.08 -0.04 0.93 -0.12 1br5A1 LEU 107 HD23 -1.03 -0.01 -0.17 -0.04 0.89 -0.35 1br5A1 PHE 108 H -0.67 0.09 -0.03 -0.55 8.34 7.17 1br5A1 PHE 108 HA -0.01 0.00 0.15 -0.75 4.62 4.01 1br5A1 PHE 108 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 1br5A1 PHE 108 HB3 -0.02 0.00 -0.00 -0.04 3.06 3.00 1br5A1 PHE 108 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1br5A1 PHE 108 HE2 -0.10 -0.02 -0.21 -0.04 7.38 7.01 1br5A1 PHE 108 HZ 0.02 -0.03 -0.38 -0.04 7.32 6.89 1br5A1 THR 109 H -0.23 0.30 0.28 -0.55 8.28 8.08 1br5A1 THR 109 HA -0.15 0.09 0.20 -0.75 4.39 3.77 1br5A1 THR 109 HB -0.38 -0.05 0.06 -0.04 4.32 3.91 1br5A1 THR 109 HG23 -0.42 0.09 -0.01 -0.04 1.22 0.85 1br5A1 ASP 110 H -0.08 -0.01 -0.29 -0.55 8.40 7.47 1br5A1 ASP 110 HA -0.06 0.16 0.55 -0.75 4.63 4.53 1br5A1 ASP 110 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.70 1br5A1 ASP 110 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.60 1br5A1 VAL 111 H -0.02 0.36 -0.43 -0.55 8.24 7.60 1br5A1 VAL 111 HA -0.04 0.01 0.40 -0.75 4.13 3.74 1br5A1 VAL 111 HB -0.10 0.12 -0.14 -0.04 2.12 1.96 1br5A1 VAL 111 HG13 -0.06 -0.03 -0.25 -0.04 0.97 0.60 1br5A1 VAL 111 HG23 -0.04 0.13 -0.26 -0.04 0.95 0.75 1br5A1 GLN 112 H -0.06 0.19 0.25 -0.55 8.47 8.30 1br5A1 GLN 112 HA -0.07 0.10 0.64 -0.75 4.36 4.28 1br5A1 GLN 112 HB2 -0.05 0.02 0.27 -0.04 2.15 2.34 1br5A1 GLN 112 HB3 -0.06 -0.05 0.07 -0.04 2.02 1.95 1br5A1 GLN 112 HG2 -0.03 -0.06 0.06 -0.04 2.40 2.33 1br5A1 GLN 112 HG3 -0.04 0.04 0.06 -0.04 2.39 2.41 1br5A1 GLN 112 HE21 -0.02 -0.00 0.03 -0.04 6.97 6.93 1br5A1 GLN 112 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.61 1br5A1 ASN 113 H -0.12 0.48 0.24 -0.55 8.53 8.58 1br5A1 ASN 113 HA -0.28 0.22 0.83 -0.75 4.76 4.77 1br5A1 ASN 113 HB2 -0.06 -0.09 0.17 -0.04 2.88 2.85 1br5A1 ASN 113 HB3 -0.34 0.04 -0.02 -0.04 2.79 2.43 1br5A1 ASN 113 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 1br5A1 ASN 113 HD22 0.12 0.02 -0.02 -0.04 7.74 7.81 1br5A1 ARG 114 H -0.42 0.24 0.21 -0.55 8.46 7.94 1br5A1 ARG 114 HA -0.24 0.22 1.02 -0.75 4.34 4.58 1br5A1 ARG 114 HB2 -0.19 -0.02 0.05 -0.04 1.90 1.70 1br5A1 ARG 114 HB3 -0.06 -0.02 -0.10 -0.04 1.80 1.58 1br5A1 ARG 114 HG2 0.12 -0.03 -0.11 -0.04 1.67 1.61 1br5A1 ARG 114 HG3 -0.08 0.06 -0.26 -0.04 1.67 1.35 1br5A1 ARG 114 HD2 -0.11 0.02 -0.09 -0.04 3.22 2.99 1br5A1 ARG 114 HD3 -0.12 -0.06 -0.13 -0.04 3.22 2.87 1br5A1 TYR 115 H -0.12 0.55 0.32 -0.55 8.29 8.49 1br5A1 TYR 115 HA -0.08 0.12 0.75 -0.75 4.56 4.59 1br5A1 TYR 115 HB2 -0.27 -0.05 0.11 -0.04 3.06 2.80 1br5A1 TYR 115 HB3 -0.04 -0.02 -0.00 -0.04 2.98 2.88 1br5A1 TYR 115 HD2 -0.60 0.07 -0.07 -0.04 7.15 6.51 1br5A1 TYR 115 HE2 -0.21 -0.03 -0.06 -0.04 6.85 6.51 1br5A1 THR 116 H 0.06 0.26 0.13 -0.55 8.28 8.18 1br5A1 THR 116 HA 0.04 0.13 0.88 -0.75 4.39 4.67 1br5A1 THR 116 HB 0.06 -0.05 0.09 -0.04 4.32 4.38 1br5A1 THR 116 HG23 0.09 0.10 -0.09 -0.04 1.22 1.27 1br5A1 PHE 117 H -0.15 0.79 0.21 -0.55 8.34 8.64 1br5A1 PHE 117 HA -0.02 0.02 0.49 -0.75 4.62 4.36 1br5A1 PHE 117 HB2 -0.47 0.10 0.15 -0.04 3.15 2.89 1br5A1 PHE 117 HB3 -1.25 -0.24 0.14 -0.04 3.06 1.67 1br5A1 PHE 117 HD2 -0.24 -0.02 -0.15 -0.04 7.28 6.83 1br5A1 PHE 117 HE2 -0.12 0.01 -0.18 -0.04 7.38 7.04 1br5A1 PHE 117 HZ -0.10 0.02 -0.14 -0.04 7.32 7.06 1br5A1 ALA 118 H 0.16 0.09 0.19 -0.55 8.40 8.30 1br5A1 ALA 118 HA 0.04 0.16 0.56 -0.75 4.34 4.35 1br5A1 ALA 118 HB3 0.19 0.00 0.12 -0.04 1.41 1.68 1br5A1 PHE 119 H -0.41 0.02 -0.08 -0.55 8.34 7.33 1br5A1 PHE 119 HA 0.10 0.16 0.79 -0.75 4.62 4.90 1br5A1 PHE 119 HB2 0.06 0.04 0.09 -0.04 3.15 3.30 1br5A1 PHE 119 HB3 0.06 0.01 -0.04 -0.04 3.06 3.06 1br5A1 PHE 119 HD2 0.09 0.12 -0.10 -0.04 7.28 7.35 1br5A1 PHE 119 HE2 -0.09 0.02 -0.06 -0.04 7.38 7.21 1br5A1 PHE 119 HZ -0.88 0.02 -0.07 -0.04 7.32 6.36 1br5A1 GLY 120 H 0.24 0.10 0.18 -0.55 8.43 8.40 1br5A1 GLY 120 HA2 0.22 0.20 0.69 -0.51 4.01 4.60 1br5A1 GLY 120 HA3 0.13 0.03 0.35 -0.51 4.01 4.02 1br5A1 GLY 121 H -0.11 0.19 0.10 -0.55 8.43 8.07 1br5A1 GLY 121 HA2 -1.13 0.18 0.46 -0.51 4.01 3.01 1br5A1 GLY 121 HA3 -1.81 0.12 0.29 -0.51 4.01 2.10 1br5A1 ASN 122 H -0.06 0.06 -0.17 -0.55 8.53 7.82 1br5A1 ASN 122 HA -0.24 0.17 0.64 -0.75 4.76 4.58 1br5A1 ASN 122 HB2 0.02 -0.12 0.02 -0.04 2.88 2.76 1br5A1 ASN 122 HB3 0.04 0.11 0.11 -0.04 2.79 3.02 1br5A1 ASN 122 HD21 0.05 0.06 0.03 -0.04 7.03 7.13 1br5A1 ASN 122 HD22 0.08 0.07 0.03 -0.04 7.74 7.88 1br5A1 TYR 123 H -0.36 0.24 0.18 -0.55 8.29 7.80 1br5A1 TYR 123 HA -0.05 0.10 0.38 -0.75 4.56 4.24 1br5A1 TYR 123 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 1br5A1 TYR 123 HB3 -0.01 0.00 -0.01 -0.04 2.98 2.91 1br5A1 TYR 123 HD2 -0.02 -0.00 0.04 -0.04 7.15 7.13 1br5A1 TYR 123 HE2 -0.02 0.06 0.02 -0.04 6.85 6.87 1br5A1 ASP 124 H 0.10 0.10 -0.28 -0.55 8.40 7.76 1br5A1 ASP 124 HA 0.05 0.06 0.35 -0.75 4.63 4.34 1br5A1 ASP 124 HB2 0.03 0.07 -0.02 -0.04 2.71 2.75 1br5A1 ASP 124 HB3 0.05 0.03 0.06 -0.04 2.70 2.80 1br5A1 ARG 125 H 0.03 0.23 -0.10 -0.55 8.46 8.07 1br5A1 ARG 125 HA 0.01 0.06 0.38 -0.75 4.34 4.03 1br5A1 ARG 125 HB2 0.06 -0.08 0.10 -0.04 1.90 1.94 1br5A1 ARG 125 HB3 0.04 0.16 0.10 -0.04 1.80 2.05 1br5A1 ARG 125 HG2 0.24 -0.02 0.07 -0.04 1.67 1.93 1br5A1 ARG 125 HG3 -0.00 0.00 -0.12 -0.04 1.67 1.50 1br5A1 ARG 125 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 1br5A1 ARG 125 HD3 0.10 -0.01 0.05 -0.04 3.22 3.31 1br5A1 LEU 126 H 0.01 0.46 -0.21 -0.55 8.37 8.08 1br5A1 LEU 126 HA -0.04 -0.00 0.25 -0.75 4.35 3.80 1br5A1 LEU 126 HB2 0.01 0.05 -0.19 -0.04 1.64 1.48 1br5A1 LEU 126 HB3 0.09 0.03 -0.06 -0.04 1.64 1.65 1br5A1 LEU 126 HG 0.14 0.05 0.04 -0.04 1.64 1.82 1br5A1 LEU 126 HD13 0.13 0.00 -0.09 -0.04 0.93 0.94 1br5A1 LEU 126 HD23 -0.12 0.03 -0.16 -0.04 0.89 0.60 1br5A1 GLU 127 H 0.03 0.62 -0.15 -0.55 8.60 8.56 1br5A1 GLU 127 HA 0.00 0.13 0.44 -0.75 4.29 4.11 1br5A1 GLU 127 HB2 0.01 0.07 0.11 -0.04 2.09 2.25 1br5A1 GLU 127 HB3 -0.01 -0.06 -0.05 -0.04 1.99 1.82 1br5A1 GLU 127 HG2 -0.02 -0.04 0.10 -0.04 2.34 2.34 1br5A1 GLU 127 HG3 0.04 0.17 0.06 -0.04 2.34 2.57 1br5A1 GLN 128 H -0.01 0.45 -0.15 -0.55 8.47 8.22 1br5A1 GLN 128 HA -0.02 0.01 0.38 -0.75 4.36 3.97 1br5A1 GLN 128 HB2 -0.04 0.18 0.12 -0.04 2.15 2.37 1br5A1 GLN 128 HB3 -0.03 -0.04 -0.04 -0.04 2.02 1.86 1br5A1 GLN 128 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 1br5A1 GLN 128 HG3 -0.00 0.18 0.11 -0.04 2.39 2.64 1br5A1 GLN 128 HE21 0.01 -0.08 -0.11 -0.04 6.97 6.75 1br5A1 GLN 128 HE22 0.01 0.19 -0.52 -0.04 7.69 7.33 1br5A1 LEU 129 H -0.08 0.40 -0.19 -0.55 8.37 7.96 1br5A1 LEU 129 HA -0.12 0.07 0.61 -0.75 4.35 4.15 1br5A1 LEU 129 HB2 -0.15 0.08 0.10 -0.04 1.64 1.63 1br5A1 LEU 129 HB3 -0.19 -0.03 -0.15 -0.04 1.64 1.22 1br5A1 LEU 129 HG -0.32 0.02 -0.04 -0.04 1.64 1.26 1br5A1 LEU 129 HD13 -0.83 -0.02 -0.17 -0.04 0.93 -0.13 1br5A1 LEU 129 HD23 -0.42 -0.02 -0.05 -0.04 0.89 0.36 1br5A1 ALA 130 H -0.05 0.61 -0.01 -0.55 8.40 8.41 1br5A1 ALA 130 HA -0.03 0.06 0.61 -0.75 4.34 4.22 1br5A1 ALA 130 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1br5A1 GLY 131 H -0.03 0.19 -0.61 -0.55 8.43 7.42 1br5A1 GLY 131 HA2 -0.02 0.01 0.19 -0.51 4.01 3.68 1br5A1 GLY 131 HA3 -0.02 0.00 0.24 -0.51 4.01 3.72 1br5A1 ASN 132 H -0.02 0.49 -0.13 -0.55 8.53 8.32 1br5A1 ASN 132 HA -0.02 0.03 0.66 -0.75 4.76 4.68 1br5A1 ASN 132 HB2 -0.02 0.19 -0.50 -0.04 2.88 2.51 1br5A1 ASN 132 HB3 -0.02 -0.05 -0.23 -0.04 2.79 2.45 1br5A1 ASN 132 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.92 1br5A1 ASN 132 HD22 -0.02 0.00 -0.10 -0.04 7.74 7.59 1br5A1 LEU 133 H -0.02 0.14 0.06 -0.55 8.37 8.00 1br5A1 LEU 133 HA -0.03 0.15 0.68 -0.75 4.35 4.39 1br5A1 LEU 133 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 1br5A1 LEU 133 HB3 -0.03 -0.12 -0.05 -0.04 1.64 1.40 1br5A1 LEU 133 HG -0.02 -0.02 0.01 -0.04 1.64 1.56 1br5A1 LEU 133 HD13 -0.01 0.03 -0.18 -0.04 0.93 0.73 1br5A1 LEU 133 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1br5A1 ARG 134 H -0.08 0.14 0.11 -0.55 8.46 8.07 1br5A1 ARG 134 HA -0.09 0.11 0.32 -0.75 4.34 3.94 1br5A1 ARG 134 HB2 -0.15 -0.05 0.12 -0.04 1.90 1.77 1br5A1 ARG 134 HB3 -0.16 0.05 -0.04 -0.04 1.80 1.61 1br5A1 ARG 134 HG2 -0.29 0.06 0.03 -0.04 1.67 1.42 1br5A1 ARG 134 HG3 -0.25 -0.01 0.06 -0.04 1.67 1.43 1br5A1 ARG 134 HD2 -0.43 0.01 -0.01 -0.04 3.22 2.75 1br5A1 ARG 134 HD3 -1.36 0.01 0.01 -0.04 3.22 1.84 1br5A1 GLU 135 H -0.05 0.03 -0.26 -0.55 8.60 7.78 1br5A1 GLU 135 HA -0.04 0.22 0.46 -0.75 4.29 4.17 1br5A1 GLU 135 HB2 -0.02 0.06 0.12 -0.04 2.09 2.20 1br5A1 GLU 135 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.90 1br5A1 GLU 135 HG2 -0.03 -0.02 -0.13 -0.04 2.34 2.12 1br5A1 GLU 135 HG3 -0.02 0.04 -0.06 -0.04 2.34 2.25 1br5A1 ASN 136 H -0.03 0.55 -0.50 -0.55 8.53 8.00 1br5A1 ASN 136 HA -0.02 0.19 0.91 -0.75 4.76 5.09 1br5A1 ASN 136 HB2 -0.02 0.01 0.01 -0.04 2.88 2.83 1br5A1 ASN 136 HB3 -0.02 0.00 0.14 -0.04 2.79 2.88 1br5A1 ASN 136 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.83 1br5A1 ASN 136 HD22 -0.02 0.10 -0.00 -0.04 7.74 7.78 1br5A1 ILE 137 H -0.03 0.39 -0.09 -0.55 8.25 7.97 1br5A1 ILE 137 HA -0.02 0.09 0.72 -0.75 4.18 4.21 1br5A1 ILE 137 HB -0.03 0.03 0.07 -0.04 1.89 1.91 1br5A1 ILE 137 HG12 -0.02 0.04 -0.15 -0.04 1.49 1.32 1br5A1 ILE 137 HG13 -0.02 -0.01 -0.50 -0.04 1.21 0.64 1br5A1 ILE 137 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1br5A1 ILE 137 HD13 -0.02 -0.02 -0.26 -0.04 0.88 0.54 1br5A1 GLU 138 H -0.01 0.13 0.03 -0.55 8.60 8.20 1br5A1 GLU 138 HA -0.02 0.12 0.34 -0.75 4.29 3.98 1br5A1 GLU 138 HB2 -0.01 -0.02 -0.03 -0.04 2.09 1.99 1br5A1 GLU 138 HB3 -0.01 -0.02 -0.24 -0.04 1.99 1.68 1br5A1 GLU 138 HG2 -0.01 -0.04 -0.27 -0.04 2.34 1.97 1br5A1 GLU 138 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 1br5A1 LEU 139 H -0.02 0.60 0.11 -0.55 8.37 8.52 1br5A1 LEU 139 HA -0.01 0.15 0.84 -0.75 4.35 4.57 1br5A1 LEU 139 HB2 -0.02 0.09 0.08 -0.04 1.64 1.75 1br5A1 LEU 139 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.59 1br5A1 LEU 139 HG -0.02 0.10 -0.22 -0.04 1.64 1.46 1br5A1 LEU 139 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 1br5A1 LEU 139 HD23 -0.00 0.06 -0.06 -0.04 0.89 0.84 1br5A1 GLY 140 H -0.02 0.19 0.17 -0.55 8.43 8.22 1br5A1 GLY 140 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 1br5A1 GLY 140 HA3 -0.03 0.37 0.91 -0.51 4.01 4.76 1br5A1 ASN 141 H -0.02 0.27 0.12 -0.55 8.53 8.35 1br5A1 ASN 141 HA 0.04 0.04 0.27 -0.75 4.76 4.35 1br5A1 ASN 141 HB2 0.01 0.02 0.13 -0.04 2.88 2.99 1br5A1 ASN 141 HB3 0.01 0.08 0.10 -0.04 2.79 2.94 1br5A1 ASN 141 HD21 0.03 0.31 0.16 -0.04 7.03 7.49 1br5A1 ASN 141 HD22 0.04 0.02 -0.05 -0.04 7.74 7.71 1br5A1 GLY 142 H 0.00 0.17 -0.12 -0.55 8.43 7.94 1br5A1 GLY 142 HA2 0.01 0.06 0.46 -0.51 4.01 4.03 1br5A1 GLY 142 HA3 -0.00 0.12 0.23 -0.51 4.01 3.84 1br5A1 PRO 143 HA -0.00 0.05 0.48 -0.51 4.44 4.46 1br5A1 PRO 143 HB2 -0.00 -0.00 -0.05 -0.04 2.28 2.19 1br5A1 PRO 143 HB3 -0.00 0.16 -0.00 -0.04 2.02 2.13 1br5A1 PRO 143 HG2 -0.01 0.02 -0.60 -0.04 2.03 1.40 1br5A1 PRO 143 HG3 -0.01 0.03 -0.19 -0.04 2.03 1.82 1br5A1 PRO 143 HD2 -0.00 -0.00 -0.48 -0.04 3.68 3.15 1br5A1 PRO 143 HD3 -0.00 0.10 -0.11 -0.04 3.65 3.59 1br5A1 LEU 144 H 0.02 0.49 -0.21 -0.55 8.37 8.12 1br5A1 LEU 144 HA 0.02 0.03 0.48 -0.75 4.35 4.12 1br5A1 LEU 144 HB2 0.06 0.05 0.06 -0.04 1.64 1.76 1br5A1 LEU 144 HB3 0.08 0.07 0.10 -0.04 1.64 1.85 1br5A1 LEU 144 HG 0.10 -0.04 -0.09 -0.04 1.64 1.57 1br5A1 LEU 144 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.92 1br5A1 LEU 144 HD23 0.22 0.00 -0.07 -0.04 0.89 0.99 1br5A1 GLU 145 H 0.03 0.65 -0.04 -0.55 8.60 8.69 1br5A1 GLU 145 HA 0.02 -0.08 0.47 -0.75 4.29 3.94 1br5A1 GLU 145 HB2 0.02 0.16 0.30 -0.04 2.09 2.53 1br5A1 GLU 145 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 1br5A1 GLU 145 HG2 0.06 -0.19 0.10 -0.04 2.34 2.27 1br5A1 GLU 145 HG3 0.04 -0.00 0.11 -0.04 2.34 2.45 1br5A1 GLU 146 H 0.01 0.45 -0.31 -0.55 8.60 8.20 1br5A1 GLU 146 HA 0.02 0.01 0.41 -0.75 4.29 3.98 1br5A1 GLU 146 HB2 -0.00 0.13 0.15 -0.04 2.09 2.33 1br5A1 GLU 146 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.93 1br5A1 GLU 146 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1br5A1 GLU 146 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 1br5A1 ALA 147 H -0.01 0.42 -0.18 -0.55 8.40 8.09 1br5A1 ALA 147 HA -0.06 0.03 0.38 -0.75 4.34 3.94 1br5A1 ALA 147 HB3 -0.05 0.03 0.15 -0.04 1.41 1.51 1br5A1 ILE 148 H -0.01 0.52 -0.04 -0.55 8.25 8.16 1br5A1 ILE 148 HA -0.05 -0.00 0.27 -0.75 4.18 3.64 1br5A1 ILE 148 HB -0.01 0.08 0.07 -0.04 1.89 1.99 1br5A1 ILE 148 HG12 0.00 -0.03 0.00 -0.04 1.49 1.42 1br5A1 ILE 148 HG13 -0.00 -0.04 0.05 -0.04 1.21 1.18 1br5A1 ILE 148 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.61 1br5A1 ILE 148 HD13 0.03 0.03 -0.07 -0.04 0.88 0.83 1br5A1 SER 149 H 0.03 0.35 -0.39 -0.55 8.46 7.90 1br5A1 SER 149 HA 0.10 -0.03 0.30 -0.75 4.49 4.10 1br5A1 SER 149 HB2 0.08 0.17 0.12 -0.04 3.95 4.28 1br5A1 SER 149 HB3 0.18 0.04 -0.06 -0.04 3.93 4.05 1br5A1 ALA 150 H 0.04 0.41 -0.21 -0.55 8.40 8.09 1br5A1 ALA 150 HA 0.14 0.08 0.27 -0.75 4.34 4.08 1br5A1 ALA 150 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1br5A1 LEU 151 H -0.10 0.54 -0.10 -0.55 8.37 8.16 1br5A1 LEU 151 HA -0.21 -0.01 0.27 -0.75 4.35 3.65 1br5A1 LEU 151 HB2 -0.16 0.12 0.02 -0.04 1.64 1.58 1br5A1 LEU 151 HB3 -0.46 -0.05 -0.12 -0.04 1.64 0.96 1br5A1 LEU 151 HG -0.45 0.12 -0.05 -0.04 1.64 1.21 1br5A1 LEU 151 HD13 -0.50 -0.02 -0.17 -0.04 0.93 0.20 1br5A1 LEU 151 HD23 -1.52 -0.02 -0.11 -0.04 0.89 -0.80 1br5A1 TYR 152 H 0.13 0.50 -0.25 -0.55 8.29 8.12 1br5A1 TYR 152 HA 0.01 -0.01 0.57 -0.75 4.56 4.38 1br5A1 TYR 152 HB2 -0.08 0.02 -0.01 -0.04 3.06 2.94 1br5A1 TYR 152 HB3 -0.21 0.16 0.10 -0.04 2.98 3.00 1br5A1 TYR 152 HD2 -0.55 0.10 -0.01 -0.04 7.15 6.65 1br5A1 TYR 152 HE2 -0.24 -0.02 0.04 -0.04 6.85 6.59 1br5A1 TYR 153 H 0.13 0.57 -0.15 -0.55 8.29 8.29 1br5A1 TYR 153 HA -0.12 -0.03 0.52 -0.75 4.56 4.18 1br5A1 TYR 153 HB2 0.05 0.18 0.11 -0.04 3.06 3.36 1br5A1 TYR 153 HB3 0.02 -0.12 0.05 -0.04 2.98 2.88 1br5A1 TYR 153 HD2 0.05 0.08 0.01 -0.04 7.15 7.25 1br5A1 TYR 153 HE2 0.09 -0.04 -0.01 -0.04 6.85 6.85 1br5A1 TYR 154 H 0.18 0.35 -0.44 -0.55 8.29 7.83 1br5A1 TYR 154 HA -0.01 -0.04 0.16 -0.75 4.56 3.91 1br5A1 TYR 154 HB2 -0.05 0.11 -0.00 -0.04 3.06 3.08 1br5A1 TYR 154 HB3 -0.08 0.11 -0.05 -0.04 2.98 2.92 1br5A1 TYR 154 HD2 -0.50 0.04 -0.16 -0.04 7.15 6.49 1br5A1 TYR 154 HE2 -0.03 -0.07 -0.12 -0.04 6.85 6.58 1br5A1 SER 155 H 0.00 0.30 -0.39 -0.55 8.46 7.82 1br5A1 SER 155 HA 0.06 0.01 0.36 -0.75 4.49 4.17 1br5A1 SER 155 HB2 -0.17 -0.03 -0.00 -0.04 3.95 3.71 1br5A1 SER 155 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1br5A1 THR 156 H -0.14 0.21 -0.19 -0.55 8.28 7.61 1br5A1 THR 156 HA -0.04 0.13 0.82 -0.75 4.39 4.54 1br5A1 THR 156 HB 0.04 -0.02 0.17 -0.04 4.32 4.47 1br5A1 THR 156 HG23 -0.07 -0.01 -0.02 -0.04 1.22 1.07 1br5A1 GLY 157 H -0.09 0.39 -0.42 -0.55 8.43 7.75 1br5A1 GLY 157 HA2 -0.10 -0.01 0.28 -0.51 4.01 3.67 1br5A1 GLY 157 HA3 -0.04 -0.04 0.14 -0.51 4.01 3.57 1br5A1 GLY 158 H 0.09 0.55 -0.18 -0.55 8.43 8.34 1br5A1 GLY 158 HA2 -0.00 -0.03 0.60 -0.51 4.01 4.06 1br5A1 GLY 158 HA3 -0.00 -0.05 0.32 -0.51 4.01 3.77 1br5A1 THR 159 H 0.01 0.51 -0.48 -0.55 8.28 7.77 1br5A1 THR 159 HA 0.32 0.06 0.22 -0.75 4.39 4.24 1br5A1 THR 159 HB -0.01 0.07 0.05 -0.04 4.32 4.38 1br5A1 THR 159 HG23 0.08 -0.08 0.02 -0.04 1.22 1.20 1br5A1 GLN 160 H 0.07 0.10 0.02 -0.55 8.47 8.12 1br5A1 GLN 160 HA 0.05 -0.03 0.39 -0.75 4.36 4.01 1br5A1 GLN 160 HB2 0.03 0.32 0.46 -0.04 2.15 2.92 1br5A1 GLN 160 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 1br5A1 GLN 160 HG2 0.02 -0.04 -0.05 -0.04 2.40 2.29 1br5A1 GLN 160 HG3 0.01 0.06 -0.04 -0.04 2.39 2.38 1br5A1 GLN 160 HE21 0.01 0.02 0.05 -0.04 6.97 7.00 1br5A1 GLN 160 HE22 0.02 -0.03 0.08 -0.04 7.69 7.72 1br5A1 LEU 161 H 0.07 0.14 0.08 -0.55 8.37 8.11 1br5A1 LEU 161 HA 0.00 0.07 0.50 -0.75 4.35 4.16 1br5A1 LEU 161 HB2 0.02 0.02 0.15 -0.04 1.64 1.79 1br5A1 LEU 161 HB3 -0.08 0.06 -0.05 -0.04 1.64 1.53 1br5A1 LEU 161 HG 0.21 0.01 0.01 -0.04 1.64 1.83 1br5A1 LEU 161 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 1br5A1 LEU 161 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.74 1br5A1 PRO 162 HA -0.05 0.16 0.25 -0.51 4.44 4.29 1br5A1 PRO 162 HB2 -0.02 -0.03 0.02 -0.04 2.28 2.21 1br5A1 PRO 162 HB3 -0.03 0.22 0.06 -0.04 2.02 2.23 1br5A1 PRO 162 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 1br5A1 PRO 162 HG3 -0.03 0.19 0.07 -0.04 2.03 2.21 1br5A1 PRO 162 HD2 -0.00 0.01 -0.06 -0.04 3.68 3.58 1br5A1 PRO 162 HD3 -0.01 0.04 0.11 -0.04 3.65 3.74 1br5A1 THR 163 H -0.01 0.14 -0.33 -0.55 8.28 7.53 1br5A1 THR 163 HA -0.02 0.03 0.41 -0.75 4.39 4.05 1br5A1 THR 163 HB 0.00 0.31 0.04 -0.04 4.32 4.63 1br5A1 THR 163 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1br5A1 LEU 164 H -0.05 0.38 -0.26 -0.55 8.37 7.89 1br5A1 LEU 164 HA -0.21 0.02 0.41 -0.75 4.35 3.82 1br5A1 LEU 164 HB2 -0.13 0.16 -0.06 -0.04 1.64 1.57 1br5A1 LEU 164 HB3 -0.18 0.03 0.12 -0.04 1.64 1.56 1br5A1 LEU 164 HG -1.38 -0.02 -0.11 -0.04 1.64 0.08 1br5A1 LEU 164 HD13 -0.24 -0.02 -0.18 -0.04 0.93 0.45 1br5A1 LEU 164 HD23 -0.48 0.02 -0.13 -0.04 0.89 0.26 1br5A1 ALA 165 H -0.05 0.70 -0.05 -0.55 8.40 8.45 1br5A1 ALA 165 HA 0.24 -0.03 0.34 -0.75 4.34 4.14 1br5A1 ALA 165 HB3 -0.04 0.04 0.04 -0.04 1.41 1.40 1br5A1 ARG 166 H -0.01 0.61 -0.16 -0.55 8.46 8.35 1br5A1 ARG 166 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 1br5A1 ARG 166 HB2 -0.02 0.22 0.15 -0.04 1.90 2.21 1br5A1 ARG 166 HB3 -0.02 0.11 0.08 -0.04 1.80 1.93 1br5A1 ARG 166 HG2 -0.01 -0.07 -0.10 -0.04 1.67 1.45 1br5A1 ARG 166 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 1br5A1 ARG 166 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 1br5A1 ARG 166 HD3 -0.02 0.08 -0.05 -0.04 3.22 3.20 1br5A1 SER 167 H -0.07 0.53 -0.26 -0.55 8.46 8.12 1br5A1 SER 167 HA -0.06 -0.03 0.43 -0.75 4.49 4.08 1br5A1 SER 167 HB2 -0.29 0.14 0.18 -0.04 3.95 3.94 1br5A1 SER 167 HB3 -0.22 -0.09 0.10 -0.04 3.93 3.68 1br5A1 PHE 168 H 0.03 0.52 -0.17 -0.55 8.34 8.16 1br5A1 PHE 168 HA -0.00 0.02 0.42 -0.75 4.62 4.30 1br5A1 PHE 168 HB2 0.10 0.12 0.15 -0.04 3.15 3.47 1br5A1 PHE 168 HB3 0.17 -0.05 -0.05 -0.04 3.06 3.08 1br5A1 PHE 168 HD2 0.04 -0.02 -0.11 -0.04 7.28 7.15 1br5A1 PHE 168 HE2 -0.23 -0.01 -0.16 -0.04 7.38 6.93 1br5A1 PHE 168 HZ -0.20 0.00 -0.16 -0.04 7.32 6.93 1br5A1 ILE 169 H 0.18 0.60 -0.07 -0.55 8.25 8.41 1br5A1 ILE 169 HA 0.25 -0.06 0.38 -0.75 4.18 4.00 1br5A1 ILE 169 HB 0.07 0.21 0.15 -0.04 1.89 2.28 1br5A1 ILE 169 HG12 0.28 -0.13 0.01 -0.04 1.49 1.61 1br5A1 ILE 169 HG13 0.17 0.06 0.03 -0.04 1.21 1.42 1br5A1 ILE 169 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1br5A1 ILE 169 HD13 0.05 -0.03 -0.26 -0.04 0.88 0.61 1br5A1 ILE 170 H 0.05 0.61 -0.14 -0.55 8.25 8.21 1br5A1 ILE 170 HA 0.03 -0.02 0.41 -0.75 4.18 3.85 1br5A1 ILE 170 HB 0.00 0.13 0.12 -0.04 1.89 2.10 1br5A1 ILE 170 HG12 0.00 0.06 -0.03 -0.04 1.49 1.48 1br5A1 ILE 170 HG13 0.01 0.07 0.04 -0.04 1.21 1.28 1br5A1 ILE 170 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.64 1br5A1 ILE 170 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1br5A1 CYS 171 H 0.05 0.56 -0.18 -0.55 8.50 8.38 1br5A1 CYS 171 HA 0.07 -0.03 0.34 -0.75 4.58 4.21 1br5A1 CYS 171 HB2 0.06 0.18 0.19 -0.04 2.97 3.36 1br5A1 CYS 171 HB3 0.09 -0.06 -0.03 -0.04 2.97 2.93 1br5A1 ILE 172 H 0.13 0.67 -0.04 -0.55 8.25 8.46 1br5A1 ILE 172 HA 0.05 -0.04 0.43 -0.75 4.18 3.87 1br5A1 ILE 172 HB 0.18 0.10 0.18 -0.04 1.89 2.31 1br5A1 ILE 172 HG12 -0.07 -0.09 0.08 -0.04 1.49 1.37 1br5A1 ILE 172 HG13 0.15 0.16 0.07 -0.04 1.21 1.55 1br5A1 ILE 172 HG23 -0.13 -0.03 -0.01 -0.04 0.93 0.71 1br5A1 ILE 172 HD13 -0.07 -0.03 -0.15 -0.04 0.88 0.58 1br5A1 GLN 173 H 0.11 0.54 -0.14 -0.55 8.47 8.44 1br5A1 GLN 173 HA 0.09 -0.06 0.50 -0.75 4.36 4.13 1br5A1 GLN 173 HB2 0.04 0.16 0.17 -0.04 2.15 2.48 1br5A1 GLN 173 HB3 0.03 -0.07 0.02 -0.04 2.02 1.96 1br5A1 GLN 173 HG2 0.04 -0.09 0.02 -0.04 2.40 2.34 1br5A1 GLN 173 HG3 0.12 0.10 0.11 -0.04 2.39 2.69 1br5A1 GLN 173 HE21 -0.05 0.00 -0.12 -0.04 6.97 6.77 1br5A1 GLN 173 HE22 0.01 0.18 -0.23 -0.04 7.69 7.61 1br5A1 MET 174 H 0.07 0.56 -0.01 -0.55 8.47 8.55 1br5A1 MET 174 HA 0.12 0.02 0.37 -0.75 4.52 4.29 1br5A1 MET 174 HB2 0.09 0.10 0.04 -0.04 2.15 2.34 1br5A1 MET 174 HB3 0.14 -0.04 0.09 -0.04 2.03 2.18 1br5A1 MET 174 HG2 0.01 -0.05 0.01 -0.04 2.63 2.55 1br5A1 MET 174 HG3 0.04 0.14 0.09 -0.04 2.56 2.79 1br5A1 MET 174 HE3 -0.07 -0.02 -0.07 -0.04 2.10 1.90 1br5A1 ILE 175 H 0.08 0.18 -0.68 -0.55 8.25 7.29 1br5A1 ILE 175 HA 0.06 0.16 0.79 -0.75 4.18 4.43 1br5A1 ILE 175 HB 0.09 0.07 0.15 -0.04 1.89 2.16 1br5A1 ILE 175 HG12 0.31 -0.00 -0.09 -0.04 1.49 1.66 1br5A1 ILE 175 HG13 0.15 -0.11 -0.48 -0.04 1.21 0.73 1br5A1 ILE 175 HG23 0.07 -0.00 -0.11 -0.04 0.93 0.84 1br5A1 ILE 175 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.91 1br5A1 SER 176 H 0.01 0.29 0.23 -0.55 8.46 8.45 1br5A1 SER 176 HA -0.09 0.07 0.26 -0.75 4.49 3.99 1br5A1 SER 176 HB2 -0.08 -0.03 0.22 -0.04 3.95 4.02 1br5A1 SER 176 HB3 -0.13 0.09 0.14 -0.04 3.93 3.98 1br5A1 GLU 177 H 0.01 0.40 0.11 -0.55 8.60 8.57 1br5A1 GLU 177 HA -0.04 0.05 0.61 -0.75 4.29 4.15 1br5A1 GLU 177 HB2 0.07 0.23 0.25 -0.04 2.09 2.59 1br5A1 GLU 177 HB3 0.11 -0.08 0.06 -0.04 1.99 2.04 1br5A1 GLU 177 HG2 0.09 0.09 -0.06 -0.04 2.34 2.42 1br5A1 GLU 177 HG3 0.12 -0.06 0.02 -0.04 2.34 2.38 1br5A1 ALA 178 H 0.04 0.35 -0.19 -0.55 8.40 8.06 1br5A1 ALA 178 HA 0.09 -0.10 0.40 -0.75 4.34 3.97 1br5A1 ALA 178 HB3 0.09 0.04 -0.08 -0.04 1.41 1.42 1br5A1 ALA 179 H -0.07 0.36 -0.35 -0.55 8.40 7.79 1br5A1 ALA 179 HA -0.09 0.08 0.52 -0.75 4.34 4.10 1br5A1 ALA 179 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.24 1br5A1 ARG 180 H -0.20 0.40 -0.05 -0.55 8.46 8.06 1br5A1 ARG 180 HA -0.30 0.06 0.55 -0.75 4.34 3.90 1br5A1 ARG 180 HB2 -0.41 -0.00 0.22 -0.04 1.90 1.66 1br5A1 ARG 180 HB3 -1.42 -0.07 0.06 -0.04 1.80 0.33 1br5A1 ARG 180 HG2 -1.31 -0.01 -0.01 -0.04 1.67 0.29 1br5A1 ARG 180 HG3 -0.59 0.27 0.13 -0.04 1.67 1.44 1br5A1 ARG 180 HD2 -0.62 -0.09 -0.05 -0.04 3.22 2.41 1br5A1 ARG 180 HD3 -2.15 -0.09 0.01 -0.04 3.22 0.95 1br5A1 PHE 181 H 0.07 0.60 -0.13 -0.55 8.34 8.33 1br5A1 PHE 181 HA 0.09 0.03 1.21 -0.75 4.62 5.20 1br5A1 PHE 181 HB2 0.08 -0.06 0.15 -0.04 3.15 3.27 1br5A1 PHE 181 HB3 0.16 -0.09 0.03 -0.04 3.06 3.13 1br5A1 PHE 181 HD2 0.04 0.04 -0.10 -0.04 7.28 7.21 1br5A1 PHE 181 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.32 1br5A1 PHE 181 HZ 0.42 -0.01 0.01 -0.04 7.32 7.69 1br5A1 GLN 182 H 0.17 0.37 0.14 -0.55 8.47 8.60 1br5A1 GLN 182 HA 0.09 0.06 0.43 -0.75 4.36 4.19 1br5A1 GLN 182 HB2 0.15 0.22 -0.01 -0.04 2.15 2.47 1br5A1 GLN 182 HB3 0.10 -0.07 0.03 -0.04 2.02 2.04 1br5A1 GLN 182 HG2 0.06 -0.07 0.01 -0.04 2.40 2.36 1br5A1 GLN 182 HG3 0.07 -0.03 -0.03 -0.04 2.39 2.36 1br5A1 GLN 182 HE21 0.09 0.38 -0.23 -0.04 6.97 7.17 1br5A1 GLN 182 HE22 0.13 -0.11 -1.03 -0.04 7.69 6.64 1br5A1 TYR 183 H 0.34 0.40 -0.05 -0.55 8.29 8.43 1br5A1 TYR 183 HA 0.08 0.06 0.39 -0.75 4.56 4.33 1br5A1 TYR 183 HB2 0.10 0.07 0.11 -0.04 3.06 3.30 1br5A1 TYR 183 HB3 0.07 -0.04 0.04 -0.04 2.98 3.02 1br5A1 TYR 183 HD2 -0.01 0.05 -0.10 -0.04 7.15 7.05 1br5A1 TYR 183 HE2 0.00 -0.06 -0.13 -0.04 6.85 6.63 1br5A1 ILE 184 H 0.26 0.24 -0.19 -0.55 8.25 8.01 1br5A1 ILE 184 HA -0.09 -0.06 0.38 -0.75 4.18 3.66 1br5A1 ILE 184 HB 0.16 0.28 -0.10 -0.04 1.89 2.19 1br5A1 ILE 184 HG12 0.10 -0.09 -0.02 -0.04 1.49 1.44 1br5A1 ILE 184 HG13 0.16 -0.05 -0.00 -0.04 1.21 1.28 1br5A1 ILE 184 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 1br5A1 ILE 184 HD13 0.02 0.02 -0.01 -0.04 0.88 0.88 1br5A1 GLU 185 H 0.10 0.66 0.04 -0.55 8.60 8.85 1br5A1 GLU 185 HA 0.19 -0.05 0.48 -0.75 4.29 4.16 1br5A1 GLU 185 HB2 0.06 0.22 0.17 -0.04 2.09 2.50 1br5A1 GLU 185 HB3 0.07 0.15 0.18 -0.04 1.99 2.35 1br5A1 GLU 185 HG2 0.18 -0.12 -0.14 -0.04 2.34 2.21 1br5A1 GLU 185 HG3 0.10 -0.02 0.01 -0.04 2.34 2.39 1br5A1 GLY 186 H -0.00 0.56 -0.27 -0.55 8.43 8.17 1br5A1 GLY 186 HA2 -0.01 -0.04 0.47 -0.51 4.01 3.92 1br5A1 GLY 186 HA3 -0.08 0.11 0.32 -0.51 4.01 3.86 1br5A1 GLU 187 H -0.20 0.43 -0.00 -0.55 8.60 8.28 1br5A1 GLU 187 HA -0.12 0.02 0.53 -0.75 4.29 3.96 1br5A1 GLU 187 HB2 -0.12 0.16 0.18 -0.04 2.09 2.26 1br5A1 GLU 187 HB3 -0.09 -0.04 -0.02 -0.04 1.99 1.80 1br5A1 GLU 187 HG2 -0.55 0.14 0.04 -0.04 2.34 1.94 1br5A1 GLU 187 HG3 -0.16 -0.10 0.03 -0.04 2.34 2.06 1br5A1 MET 188 H -0.07 0.50 -0.15 -0.55 8.47 8.20 1br5A1 MET 188 HA -0.14 -0.01 0.46 -0.75 4.52 4.08 1br5A1 MET 188 HB2 -0.15 0.19 0.13 -0.04 2.15 2.28 1br5A1 MET 188 HB3 -0.44 -0.08 0.03 -0.04 2.03 1.50 1br5A1 MET 188 HG2 -0.00 0.24 0.02 -0.04 2.63 2.84 1br5A1 MET 188 HG3 0.07 0.04 -0.03 -0.04 2.56 2.60 1br5A1 MET 188 HE3 -0.03 -0.01 -0.16 -0.04 2.10 1.85 1br5A1 ARG 189 H -0.07 0.65 -0.04 -0.55 8.46 8.45 1br5A1 ARG 189 HA -0.15 -0.03 0.46 -0.75 4.34 3.86 1br5A1 ARG 189 HB2 -0.02 0.16 0.21 -0.04 1.90 2.22 1br5A1 ARG 189 HB3 -0.03 -0.08 0.03 -0.04 1.80 1.69 1br5A1 ARG 189 HG2 0.14 -0.11 0.09 -0.04 1.67 1.74 1br5A1 ARG 189 HG3 0.15 0.04 0.07 -0.04 1.67 1.89 1br5A1 ARG 189 HD2 0.17 -0.02 -0.05 -0.04 3.22 3.28 1br5A1 ARG 189 HD3 0.09 0.10 -0.23 -0.04 3.22 3.14 1br5A1 THR 190 H -0.08 0.49 -0.20 -0.55 8.28 7.94 1br5A1 THR 190 HA -0.19 0.00 0.47 -0.75 4.39 3.91 1br5A1 THR 190 HB -0.02 0.14 0.13 -0.04 4.32 4.53 1br5A1 THR 190 HG23 0.17 -0.02 -0.05 -0.04 1.22 1.28 1br5A1 ARG 191 H -0.07 0.45 -0.16 -0.55 8.46 8.13 1br5A1 ARG 191 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 1br5A1 ARG 191 HB2 -0.08 0.06 0.16 -0.04 1.90 2.00 1br5A1 ARG 191 HB3 -0.04 0.09 0.04 -0.04 1.80 1.85 1br5A1 ARG 191 HG2 -0.01 -0.09 -0.09 -0.04 1.67 1.45 1br5A1 ARG 191 HG3 -0.02 0.11 0.04 -0.04 1.67 1.76 1br5A1 ARG 191 HD2 -0.06 0.00 -0.20 -0.04 3.22 2.92 1br5A1 ARG 191 HD3 -0.04 -0.01 -0.36 -0.04 3.22 2.77 1br5A1 ILE 192 H -0.14 0.58 -0.19 -0.55 8.25 7.96 1br5A1 ILE 192 HA -0.06 -0.03 0.52 -0.75 4.18 3.86 1br5A1 ILE 192 HB -0.16 0.12 0.15 -0.04 1.89 1.97 1br5A1 ILE 192 HG12 -0.09 -0.14 0.03 -0.04 1.49 1.25 1br5A1 ILE 192 HG13 -0.22 0.12 0.05 -0.04 1.21 1.13 1br5A1 ILE 192 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 1br5A1 ILE 192 HD13 -0.38 -0.01 -0.10 -0.04 0.88 0.35 1br5A1 ARG 193 H -0.18 0.73 0.08 -0.55 8.46 8.53 1br5A1 ARG 193 HA -0.17 -0.08 0.45 -0.75 4.34 3.79 1br5A1 ARG 193 HB2 -0.28 -0.02 0.16 -0.04 1.90 1.71 1br5A1 ARG 193 HB3 -0.66 0.08 0.24 -0.04 1.80 1.42 1br5A1 ARG 193 HG2 -0.84 -0.02 0.00 -0.04 1.67 0.78 1br5A1 ARG 193 HG3 -0.75 0.04 -0.15 -0.04 1.67 0.78 1br5A1 ARG 193 HD2 -0.17 -0.04 0.05 -0.04 3.22 3.02 1br5A1 ARG 193 HD3 -0.15 -0.00 0.02 -0.04 3.22 3.04 1br5A1 TYR 194 H -0.18 0.51 -0.14 -0.55 8.29 7.93 1br5A1 TYR 194 HA -0.01 0.13 0.63 -0.75 4.56 4.57 1br5A1 TYR 194 HB2 -0.02 0.03 -0.01 -0.04 3.06 3.02 1br5A1 TYR 194 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.96 1br5A1 TYR 194 HD2 -0.01 0.04 -0.04 -0.04 7.15 7.11 1br5A1 TYR 194 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1br5A1 ASN 195 H 0.01 0.22 -0.33 -0.55 8.53 7.88 1br5A1 ASN 195 HA 0.01 -0.03 0.44 -0.75 4.76 4.43 1br5A1 ASN 195 HB2 0.02 0.06 -0.11 -0.04 2.88 2.81 1br5A1 ASN 195 HB3 0.04 0.13 0.05 -0.04 2.79 2.96 1br5A1 ASN 195 HD21 0.00 -0.06 0.04 -0.04 7.03 6.97 1br5A1 ASN 195 HD22 0.01 0.03 0.07 -0.04 7.74 7.82 1br5A1 ARG 196 H 0.03 0.58 0.24 -0.55 8.46 8.76 1br5A1 ARG 196 HA 0.03 0.12 0.61 -0.75 4.34 4.34 1br5A1 ARG 196 HB2 0.11 0.03 -0.11 -0.04 1.90 1.88 1br5A1 ARG 196 HB3 0.04 -0.09 0.08 -0.04 1.80 1.78 1br5A1 ARG 196 HG2 0.02 -0.03 -0.18 -0.04 1.67 1.43 1br5A1 ARG 196 HG3 0.02 0.04 -0.01 -0.04 1.67 1.68 1br5A1 ARG 196 HD2 0.05 -0.04 -0.10 -0.04 3.22 3.09 1br5A1 ARG 196 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 1br5A1 ARG 197 H 0.00 0.31 0.06 -0.55 8.46 8.29 1br5A1 ARG 197 HA -0.01 0.48 0.60 -0.75 4.34 4.66 1br5A1 ARG 197 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.78 1br5A1 ARG 197 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 1br5A1 ARG 197 HG2 -0.00 -0.00 -0.09 -0.04 1.67 1.54 1br5A1 ARG 197 HG3 -0.01 0.00 0.07 -0.04 1.67 1.69 1br5A1 ARG 197 HD2 -0.00 -0.05 -0.12 -0.04 3.22 3.00 1br5A1 ARG 197 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 1br5A1 SER 198 H -0.01 0.44 0.19 -0.55 8.46 8.53 1br5A1 SER 198 HA -0.01 0.14 0.79 -0.75 4.49 4.66 1br5A1 SER 198 HB2 -0.01 0.19 -0.04 -0.04 3.95 4.05 1br5A1 SER 198 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 1br5A1 ALA 199 H -0.01 0.12 0.07 -0.55 8.40 8.03 1br5A1 ALA 199 HA -0.02 0.33 0.74 -0.75 4.34 4.64 1br5A1 ALA 199 HB3 -0.02 -0.03 -0.06 -0.04 1.41 1.26 1br5A1 PRO 200 HA -0.01 -0.02 0.62 -0.51 4.44 4.52 1br5A1 PRO 200 HB2 -0.03 -0.06 -0.06 -0.04 2.28 2.09 1br5A1 PRO 200 HB3 -0.02 0.01 0.08 -0.04 2.02 2.04 1br5A1 PRO 200 HG2 -0.05 -0.03 -0.07 -0.04 2.03 1.84 1br5A1 PRO 200 HG3 -0.06 -0.01 -0.01 -0.04 2.03 1.91 1br5A1 PRO 200 HD2 -0.03 0.38 0.35 -0.04 3.68 4.34 1br5A1 PRO 200 HD3 -0.03 0.07 0.15 -0.04 3.65 3.80 1br5A1 ASP 201 H 0.02 0.02 0.15 -0.55 8.40 8.04 1br5A1 ASP 201 HA 0.00 0.30 0.75 -0.75 4.63 4.93 1br5A1 ASP 201 HB2 0.03 0.15 0.20 -0.04 2.71 3.05 1br5A1 ASP 201 HB3 0.02 0.12 0.09 -0.04 2.70 2.88 1br5A1 PRO 202 HA -0.01 0.01 0.31 -0.51 4.44 4.24 1br5A1 PRO 202 HB2 0.02 0.18 -0.07 -0.04 2.28 2.37 1br5A1 PRO 202 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1br5A1 PRO 202 HG2 0.03 0.12 -0.08 -0.04 2.03 2.05 1br5A1 PRO 202 HG3 0.01 0.10 -0.12 -0.04 2.03 1.98 1br5A1 PRO 202 HD2 0.01 0.19 0.25 -0.04 3.68 4.09 1br5A1 PRO 202 HD3 0.00 0.16 0.07 -0.04 3.65 3.84 1br5A1 SER 203 H 0.05 0.07 -0.35 -0.55 8.46 7.68 1br5A1 SER 203 HA -0.02 0.29 0.38 -0.75 4.49 4.39 1br5A1 SER 203 HB2 -0.13 0.07 0.03 -0.04 3.95 3.87 1br5A1 SER 203 HB3 0.06 -0.14 -0.11 -0.04 3.93 3.69 1br5A1 VAL 204 H 0.10 0.13 -0.22 -0.55 8.24 7.70 1br5A1 VAL 204 HA 0.13 0.05 0.34 -0.75 4.13 3.91 1br5A1 VAL 204 HB 0.03 0.15 0.16 -0.04 2.12 2.42 1br5A1 VAL 204 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1br5A1 VAL 204 HG23 0.12 -0.01 0.04 -0.04 0.95 1.07 1br5A1 ILE 205 H -0.02 0.46 -0.10 -0.55 8.25 8.04 1br5A1 ILE 205 HA -0.07 0.01 0.30 -0.75 4.18 3.66 1br5A1 ILE 205 HB -0.03 0.05 -0.03 -0.04 1.89 1.83 1br5A1 ILE 205 HG12 -0.04 0.12 -0.26 -0.04 1.49 1.27 1br5A1 ILE 205 HG13 -0.05 0.00 -0.21 -0.04 1.21 0.92 1br5A1 ILE 205 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1br5A1 ILE 205 HD13 -0.10 0.00 -0.17 -0.04 0.88 0.57 1br5A1 THR 206 H -0.05 0.57 -0.20 -0.55 8.28 8.05 1br5A1 THR 206 HA -0.04 0.02 0.43 -0.75 4.39 4.05 1br5A1 THR 206 HB -0.09 0.06 0.13 -0.04 4.32 4.38 1br5A1 THR 206 HG23 -0.09 -0.02 -0.02 -0.04 1.22 1.05 1br5A1 LEU 207 H -0.15 0.42 -0.23 -0.55 8.37 7.87 1br5A1 LEU 207 HA -0.21 0.03 0.40 -0.75 4.35 3.82 1br5A1 LEU 207 HB2 -0.38 0.15 0.22 -0.04 1.64 1.58 1br5A1 LEU 207 HB3 -1.39 -0.02 0.03 -0.04 1.64 0.21 1br5A1 LEU 207 HG -0.27 0.03 0.06 -0.04 1.64 1.42 1br5A1 LEU 207 HD13 -0.41 -0.02 -0.06 -0.04 0.93 0.40 1br5A1 LEU 207 HD23 -0.30 -0.01 -0.02 -0.04 0.89 0.52 1br5A1 GLU 208 H -0.10 0.39 -0.09 -0.55 8.60 8.26 1br5A1 GLU 208 HA 0.16 0.03 0.37 -0.75 4.29 4.10 1br5A1 GLU 208 HB2 0.01 0.20 0.16 -0.04 2.09 2.42 1br5A1 GLU 208 HB3 0.19 -0.07 -0.02 -0.04 1.99 2.05 1br5A1 GLU 208 HG2 0.11 -0.02 0.04 -0.04 2.34 2.42 1br5A1 GLU 208 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 1br5A1 ASN 209 H 0.04 0.41 -0.22 -0.55 8.53 8.22 1br5A1 ASN 209 HA 0.14 0.04 0.59 -0.75 4.76 4.79 1br5A1 ASN 209 HB2 0.02 0.09 0.08 -0.04 2.88 3.04 1br5A1 ASN 209 HB3 0.05 -0.05 0.05 -0.04 2.79 2.80 1br5A1 ASN 209 HD21 -0.01 -0.09 -0.07 -0.04 7.03 6.82 1br5A1 ASN 209 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.61 1br5A1 SER 210 H 0.10 0.43 -0.27 -0.55 8.46 8.17 1br5A1 SER 210 HA 0.07 0.07 0.81 -0.75 4.49 4.69 1br5A1 SER 210 HB2 0.04 0.08 0.10 -0.04 3.95 4.14 1br5A1 SER 210 HB3 0.01 -0.10 0.15 -0.04 3.93 3.95 1br5A1 TRP 211 H 0.46 0.37 -0.11 -0.55 7.97 8.14 1br5A1 TRP 211 HA 0.24 0.04 0.40 -0.75 4.62 4.54 1br5A1 TRP 211 HB2 0.45 0.14 0.17 -0.04 3.23 3.95 1br5A1 TRP 211 HB3 0.16 -0.01 0.13 -0.04 3.23 3.47 1br5A1 TRP 211 HD1 -0.37 -0.04 0.09 -0.04 7.22 6.87 1br5A1 TRP 211 HE1 -0.33 0.66 0.23 -0.04 10.20 10.71 1br5A1 TRP 211 HE3 0.06 -0.06 -0.02 -0.04 7.59 7.53 1br5A1 TRP 211 HZ2 -0.08 0.06 -0.42 -0.04 7.44 6.96 1br5A1 TRP 211 HZ3 0.04 -0.02 0.06 -0.04 7.13 7.18 1br5A1 TRP 211 HH2 -0.00 0.00 -0.18 -0.04 7.19 6.97 1br5A1 GLY 212 H 0.18 0.16 -0.16 -0.55 8.43 8.06 1br5A1 GLY 212 HA2 -0.35 0.10 0.44 -0.51 4.01 3.69 1br5A1 GLY 212 HA3 -0.05 0.05 0.33 -0.51 4.01 3.83 1br5A1 ARG 213 H -0.02 0.10 -0.17 -0.55 8.46 7.82 1br5A1 ARG 213 HA -0.10 0.03 0.32 -0.75 4.34 3.83 1br5A1 ARG 213 HB2 -0.03 -0.03 0.13 -0.04 1.90 1.93 1br5A1 ARG 213 HB3 -0.04 0.19 0.16 -0.04 1.80 2.08 1br5A1 ARG 213 HG2 -0.12 0.00 -0.11 -0.04 1.67 1.40 1br5A1 ARG 213 HG3 -0.08 -0.02 0.03 -0.04 1.67 1.56 1br5A1 ARG 213 HD2 -0.04 -0.01 0.05 -0.04 3.22 3.18 1br5A1 ARG 213 HD3 -0.06 0.03 0.03 -0.04 3.22 3.18 1br5A1 LEU 214 H -0.04 0.62 -0.06 -0.55 8.37 8.34 1br5A1 LEU 214 HA -0.20 -0.02 0.40 -0.75 4.35 3.77 1br5A1 LEU 214 HB2 0.04 0.11 0.13 -0.04 1.64 1.87 1br5A1 LEU 214 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.60 1br5A1 LEU 214 HG 0.12 0.23 -0.10 -0.04 1.64 1.85 1br5A1 LEU 214 HD13 0.37 -0.01 -0.04 -0.04 0.93 1.21 1br5A1 LEU 214 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 1br5A1 SER 215 H -0.31 0.62 -0.06 -0.55 8.46 8.16 1br5A1 SER 215 HA -0.21 0.00 0.38 -0.75 4.49 3.91 1br5A1 SER 215 HB2 -0.44 0.13 0.26 -0.04 3.95 3.86 1br5A1 SER 215 HB3 -0.37 0.21 0.14 -0.04 3.93 3.86 1br5A1 THR 216 H -0.20 0.55 -0.12 -0.55 8.28 7.96 1br5A1 THR 216 HA -0.15 -0.01 0.34 -0.75 4.39 3.82 1br5A1 THR 216 HB -0.13 0.09 0.12 -0.04 4.32 4.36 1br5A1 THR 216 HG23 -0.09 -0.02 -0.09 -0.04 1.22 0.98 1br5A1 ALA 217 H -0.21 0.59 -0.07 -0.55 8.40 8.16 1br5A1 ALA 217 HA -0.15 0.00 0.31 -0.75 4.34 3.75 1br5A1 ALA 217 HB3 -0.56 -0.01 0.08 -0.04 1.41 0.88 1br5A1 ILE 218 H -0.13 0.64 -0.06 -0.55 8.25 8.15 1br5A1 ILE 218 HA 0.25 -0.04 0.40 -0.75 4.18 4.04 1br5A1 ILE 218 HB 0.02 0.11 0.06 -0.04 1.89 2.05 1br5A1 ILE 218 HG12 0.38 -0.10 -0.02 -0.04 1.49 1.71 1br5A1 ILE 218 HG13 0.04 -0.00 0.01 -0.04 1.21 1.22 1br5A1 ILE 218 HG23 0.20 -0.01 -0.16 -0.04 0.93 0.93 1br5A1 ILE 218 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.85 1br5A1 GLN 219 H -0.05 0.54 -0.16 -0.55 8.47 8.25 1br5A1 GLN 219 HA -0.00 0.05 0.47 -0.75 4.36 4.13 1br5A1 GLN 219 HB2 -0.12 0.15 0.15 -0.04 2.15 2.28 1br5A1 GLN 219 HB3 -0.14 -0.12 -0.01 -0.04 2.02 1.72 1br5A1 GLN 219 HG2 -0.13 -0.02 -0.01 -0.04 2.40 2.20 1br5A1 GLN 219 HG3 -0.08 0.01 -0.02 -0.04 2.39 2.25 1br5A1 GLN 219 HE21 -0.23 0.42 0.09 -0.04 6.97 7.21 1br5A1 GLN 219 HE22 -0.18 0.09 0.04 -0.04 7.69 7.60 1br5A1 GLU 220 H -0.03 0.54 -0.15 -0.55 8.60 8.42 1br5A1 GLU 220 HA 0.00 0.16 0.82 -0.75 4.29 4.52 1br5A1 GLU 220 HB2 -0.02 -0.09 0.13 -0.04 2.09 2.07 1br5A1 GLU 220 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.86 1br5A1 GLU 220 HG2 -0.06 0.40 -0.04 -0.04 2.34 2.60 1br5A1 GLU 220 HG3 -0.02 -0.02 -0.17 -0.04 2.34 2.09 1br5A1 SER 221 H 0.13 0.28 -0.50 -0.55 8.46 7.81 1br5A1 SER 221 HA 0.11 -0.05 0.72 -0.75 4.49 4.52 1br5A1 SER 221 HB2 0.04 -0.11 -0.71 -0.04 3.95 3.13 1br5A1 SER 221 HB3 0.33 -0.00 -0.17 -0.04 3.93 4.04 1br5A1 ASN 222 H 0.05 0.37 0.20 -0.55 8.53 8.61 1br5A1 ASN 222 HA 0.05 0.10 0.53 -0.75 4.76 4.69 1br5A1 ASN 222 HB2 0.02 -0.04 0.07 -0.04 2.88 2.88 1br5A1 ASN 222 HB3 0.03 0.05 0.11 -0.04 2.79 2.94 1br5A1 ASN 222 HD21 0.04 0.00 -0.11 -0.04 7.03 6.92 1br5A1 ASN 222 HD22 0.04 0.02 0.07 -0.04 7.74 7.82 1br5A1 GLN 223 H 0.07 0.22 0.08 -0.55 8.47 8.30 1br5A1 GLN 223 HA 0.06 0.04 0.38 -0.75 4.36 4.09 1br5A1 GLN 223 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.22 1br5A1 GLN 223 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 1br5A1 GLN 223 HG2 0.01 0.01 -0.01 -0.04 2.40 2.38 1br5A1 GLN 223 HG3 0.02 -0.03 -0.12 -0.04 2.39 2.22 1br5A1 GLN 223 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1br5A1 GLN 223 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 1br5A1 GLY 224 H -0.06 0.05 0.46 -0.55 8.43 8.33 1br5A1 GLY 224 HA2 -0.42 0.17 0.23 -0.51 4.01 3.48 1br5A1 GLY 224 HA3 -0.17 -0.06 0.44 -0.51 4.01 3.71 1br5A1 ALA 225 H -0.06 0.32 0.32 -0.55 8.40 8.43 1br5A1 ALA 225 HA -0.17 0.07 0.73 -0.75 4.34 4.21 1br5A1 ALA 225 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 1br5A1 PHE 226 H -0.12 0.48 0.30 -0.55 8.34 8.45 1br5A1 PHE 226 HA -0.02 0.14 0.49 -0.75 4.62 4.48 1br5A1 PHE 226 HB2 0.00 -0.00 0.05 -0.04 3.15 3.16 1br5A1 PHE 226 HB3 -0.03 0.12 0.04 -0.04 3.06 3.15 1br5A1 PHE 226 HD2 -0.04 0.13 -0.27 -0.04 7.28 7.07 1br5A1 PHE 226 HE2 -0.02 0.00 -0.20 -0.04 7.38 7.12 1br5A1 PHE 226 HZ 0.01 0.01 -0.17 -0.04 7.32 7.13 1br5A1 ALA 227 H 0.10 0.23 0.19 -0.55 8.40 8.37 1br5A1 ALA 227 HA 0.06 0.06 0.49 -0.75 4.34 4.20 1br5A1 ALA 227 HB3 0.03 0.01 0.16 -0.04 1.41 1.56 1br5A1 SER 228 H 0.08 0.22 -0.53 -0.55 8.46 7.69 1br5A1 SER 228 HA 0.02 0.06 0.34 -0.75 4.49 4.16 1br5A1 SER 228 HB2 -0.00 0.12 -0.09 -0.04 3.95 3.94 1br5A1 SER 228 HB3 -0.03 -0.07 -0.11 -0.04 3.93 3.68 1br5A1 PRO 229 HA -0.17 0.16 0.56 -0.51 4.44 4.48 1br5A1 PRO 229 HB2 -0.26 -0.03 -0.08 -0.04 2.28 1.88 1br5A1 PRO 229 HB3 -0.83 -0.01 -0.08 -0.04 2.02 1.06 1br5A1 PRO 229 HG2 -0.12 0.01 0.02 -0.04 2.03 1.90 1br5A1 PRO 229 HG3 -0.26 0.04 0.01 -0.04 2.03 1.78 1br5A1 PRO 229 HD2 -0.06 0.09 0.17 -0.04 3.68 3.84 1br5A1 PRO 229 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 1br5A1 ILE 230 H -0.06 0.60 0.38 -0.55 8.25 8.62 1br5A1 ILE 230 HA -0.12 0.14 0.79 -0.75 4.18 4.23 1br5A1 ILE 230 HB -0.07 -0.06 0.11 -0.04 1.89 1.83 1br5A1 ILE 230 HG12 -0.19 0.02 -0.08 -0.04 1.49 1.20 1br5A1 ILE 230 HG13 -0.23 0.10 -0.11 -0.04 1.21 0.94 1br5A1 ILE 230 HG23 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1br5A1 ILE 230 HD13 -0.52 -0.01 -0.08 -0.04 0.88 0.22 1br5A1 GLN 231 H -0.13 0.18 0.18 -0.55 8.47 8.16 1br5A1 GLN 231 HA -0.22 0.32 1.11 -0.75 4.36 4.81 1br5A1 GLN 231 HB2 -0.12 -0.04 0.12 -0.04 2.15 2.08 1br5A1 GLN 231 HB3 -0.15 0.04 0.05 -0.04 2.02 1.92 1br5A1 GLN 231 HG2 -0.11 -0.02 -0.28 -0.04 2.40 1.95 1br5A1 GLN 231 HG3 -0.10 0.02 -0.17 -0.04 2.39 2.09 1br5A1 GLN 231 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 1br5A1 GLN 231 HE22 -0.05 -0.03 -0.21 -0.04 7.69 7.36 1br5A1 LEU 232 H -0.68 0.46 0.31 -0.55 8.37 7.91 1br5A1 LEU 232 HA -0.25 0.20 0.78 -0.75 4.35 4.33 1br5A1 LEU 232 HB2 -0.89 -0.03 -0.02 -0.04 1.64 0.66 1br5A1 LEU 232 HB3 -0.35 0.01 0.10 -0.04 1.64 1.36 1br5A1 LEU 232 HG -0.13 0.00 -0.05 -0.04 1.64 1.43 1br5A1 LEU 232 HD13 -0.12 0.02 -0.19 -0.04 0.93 0.61 1br5A1 LEU 232 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 1br5A1 GLN 233 H -0.16 0.19 0.12 -0.55 8.47 8.07 1br5A1 GLN 233 HA -0.06 0.34 1.13 -0.75 4.36 5.01 1br5A1 GLN 233 HB2 -0.05 -0.02 -0.03 -0.04 2.15 2.01 1br5A1 GLN 233 HB3 0.01 0.01 -0.27 -0.04 2.02 1.73 1br5A1 GLN 233 HG2 -0.01 0.13 -0.27 -0.04 2.40 2.21 1br5A1 GLN 233 HG3 -0.05 -0.02 -0.21 -0.04 2.39 2.07 1br5A1 GLN 233 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1br5A1 GLN 233 HE22 -0.00 0.24 -0.00 -0.04 7.69 7.88 1br5A1 ARG 234 H 0.19 0.84 0.17 -0.55 8.46 9.11 1br5A1 ARG 234 HA 0.24 0.14 0.54 -0.75 4.34 4.52 1br5A1 ARG 234 HB2 0.10 -0.22 0.05 -0.04 1.90 1.79 1br5A1 ARG 234 HB3 0.05 -0.06 0.10 -0.04 1.80 1.84 1br5A1 ARG 234 HG2 0.35 0.05 -0.13 -0.04 1.67 1.90 1br5A1 ARG 234 HG3 0.12 -0.00 -0.08 -0.04 1.67 1.67 1br5A1 ARG 234 HD2 -0.07 -0.00 -0.02 -0.04 3.22 3.08 1br5A1 ARG 234 HD3 -0.20 -0.01 -0.01 -0.04 3.22 2.96 1br5A1 ARG 235 H 0.06 0.25 0.15 -0.55 8.46 8.36 1br5A1 ARG 235 HA 0.06 -0.18 0.41 -0.75 4.34 3.88 1br5A1 ARG 235 HB2 0.09 0.03 0.15 -0.04 1.90 2.13 1br5A1 ARG 235 HB3 0.05 0.06 0.08 -0.04 1.80 1.94 1br5A1 ARG 235 HG2 0.04 0.07 0.05 -0.04 1.67 1.78 1br5A1 ARG 235 HG3 0.07 -0.09 0.10 -0.04 1.67 1.71 1br5A1 ARG 235 HD2 0.04 0.03 -0.00 -0.04 3.22 3.24 1br5A1 ARG 235 HD3 0.04 0.05 0.01 -0.04 3.22 3.29 1br5A1 ASN 236 H 0.04 -0.00 -0.40 -0.55 8.53 7.62 1br5A1 ASN 236 HA 0.02 0.25 0.85 -0.75 4.76 5.13 1br5A1 ASN 236 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 1br5A1 ASN 236 HB3 0.02 0.02 0.01 -0.04 2.79 2.80 1br5A1 ASN 236 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1br5A1 ASN 236 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1br5A1 GLY 237 H 0.04 0.55 -0.24 -0.55 8.43 8.23 1br5A1 GLY 237 HA2 0.02 0.00 0.26 -0.51 4.01 3.79 1br5A1 GLY 237 HA3 0.02 0.18 0.69 -0.51 4.01 4.38 1br5A1 SER 238 H 0.06 -0.08 -0.25 -0.55 8.46 7.64 1br5A1 SER 238 HA 0.05 0.12 0.48 -0.75 4.49 4.38 1br5A1 SER 238 HB2 0.10 -0.15 0.01 -0.04 3.95 3.87 1br5A1 SER 238 HB3 0.08 0.16 0.00 -0.04 3.93 4.14 1br5A1 LYS 239 H 0.04 0.14 0.21 -0.55 8.42 8.27 1br5A1 LYS 239 HA -0.03 0.29 1.06 -0.75 4.32 4.89 1br5A1 LYS 239 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.84 1br5A1 LYS 239 HB3 -0.08 0.07 0.10 -0.04 1.79 1.83 1br5A1 LYS 239 HG2 -0.05 -0.00 -0.03 -0.04 1.46 1.34 1br5A1 LYS 239 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 1br5A1 LYS 239 HD2 0.00 -0.07 0.10 -0.04 1.69 1.69 1br5A1 LYS 239 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1br5A1 LYS 239 HE2 -0.00 0.18 0.03 -0.04 2.99 3.16 1br5A1 LYS 239 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1br5A1 PHE 240 H -0.37 0.44 0.21 -0.55 8.34 8.07 1br5A1 PHE 240 HA 0.01 0.14 0.45 -0.75 4.62 4.46 1br5A1 PHE 240 HB2 0.03 0.03 0.06 -0.04 3.15 3.22 1br5A1 PHE 240 HB3 0.01 0.04 -0.08 -0.04 3.06 2.99 1br5A1 PHE 240 HD2 0.01 0.04 -0.35 -0.04 7.28 6.95 1br5A1 PHE 240 HE2 -0.02 0.00 -0.47 -0.04 7.38 6.85 1br5A1 PHE 240 HZ -0.07 0.04 -0.17 -0.04 7.32 7.08 1br5A1 SER 241 H 0.19 0.20 0.12 -0.55 8.46 8.42 1br5A1 SER 241 HA -0.14 0.37 1.13 -0.75 4.49 5.09 1br5A1 SER 241 HB2 -0.07 -0.04 0.02 -0.04 3.95 3.81 1br5A1 SER 241 HB3 -0.41 0.05 -0.16 -0.04 3.93 3.37 1br5A1 VAL 242 H -0.05 0.85 0.37 -0.55 8.24 8.86 1br5A1 VAL 242 HA 0.23 0.05 0.81 -0.75 4.13 4.46 1br5A1 VAL 242 HB 0.14 0.08 0.14 -0.04 2.12 2.45 1br5A1 VAL 242 HG13 0.24 -0.02 -0.03 -0.04 0.97 1.12 1br5A1 VAL 242 HG23 0.21 -0.00 -0.13 -0.04 0.95 0.99 1br5A1 TYR 243 H 0.33 0.13 0.19 -0.55 8.29 8.39 1br5A1 TYR 243 HA 0.13 0.22 0.86 -0.75 4.56 5.02 1br5A1 TYR 243 HB2 -0.05 -0.00 0.06 -0.04 3.06 3.03 1br5A1 TYR 243 HB3 -0.02 0.05 0.14 -0.04 2.98 3.12 1br5A1 TYR 243 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 1br5A1 TYR 243 HE2 0.03 0.05 -0.04 -0.04 6.85 6.84 1br5A1 ASP 244 H -0.30 0.15 0.12 -0.55 8.40 7.82 1br5A1 ASP 244 HA -0.64 0.28 0.94 -0.75 4.63 4.46 1br5A1 ASP 244 HB2 -0.13 -0.02 -0.30 -0.04 2.71 2.23 1br5A1 ASP 244 HB3 -0.15 -0.10 0.01 -0.04 2.70 2.42 1br5A1 VAL 245 H -0.49 0.70 0.28 -0.55 8.24 8.18 1br5A1 VAL 245 HA -0.07 0.02 0.39 -0.75 4.13 3.70 1br5A1 VAL 245 HB -0.20 0.13 0.17 -0.04 2.12 2.18 1br5A1 VAL 245 HG13 -0.19 0.01 0.08 -0.04 0.97 0.82 1br5A1 VAL 245 HG23 0.08 0.02 0.03 -0.04 0.95 1.04 1br5A1 SER 246 H -0.12 0.08 -0.21 -0.55 8.46 7.66 1br5A1 SER 246 HA -0.01 0.13 0.31 -0.75 4.49 4.17 1br5A1 SER 246 HB2 -0.02 0.05 -0.00 -0.04 3.95 3.94 1br5A1 SER 246 HB3 -0.04 0.04 0.07 -0.04 3.93 3.96 1br5A1 ILE 247 H -0.04 0.19 -0.18 -0.55 8.25 7.68 1br5A1 ILE 247 HA 0.03 0.07 0.51 -0.75 4.18 4.03 1br5A1 ILE 247 HB 0.03 0.13 0.18 -0.04 1.89 2.19 1br5A1 ILE 247 HG12 0.07 -0.06 0.09 -0.04 1.49 1.54 1br5A1 ILE 247 HG13 0.04 0.03 0.06 -0.04 1.21 1.30 1br5A1 ILE 247 HG23 0.12 -0.00 -0.11 -0.04 0.93 0.89 1br5A1 ILE 247 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.80 1br5A1 LEU 248 H 0.06 0.22 -0.21 -0.55 8.37 7.90 1br5A1 LEU 248 HA 0.13 0.03 0.43 -0.75 4.35 4.19 1br5A1 LEU 248 HB2 0.18 0.17 0.15 -0.04 1.64 2.09 1br5A1 LEU 248 HB3 0.19 -0.04 0.09 -0.04 1.64 1.84 1br5A1 LEU 248 HG 0.21 -0.07 -0.04 -0.04 1.64 1.70 1br5A1 LEU 248 HD13 0.34 0.01 -0.04 -0.04 0.93 1.19 1br5A1 LEU 248 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 1br5A1 ILE 249 H 0.06 0.23 -0.15 -0.55 8.25 7.84 1br5A1 ILE 249 HA 0.09 0.11 0.38 -0.75 4.18 4.00 1br5A1 ILE 249 HB 0.05 0.09 0.12 -0.04 1.89 2.11 1br5A1 ILE 249 HG12 0.06 0.09 0.02 -0.04 1.49 1.63 1br5A1 ILE 249 HG13 0.06 0.05 -0.02 -0.04 1.21 1.26 1br5A1 ILE 249 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.84 1br5A1 ILE 249 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.80 1br5A1 PRO 250 HA 0.09 0.17 0.72 -0.51 4.44 4.90 1br5A1 PRO 250 HB2 0.09 -0.05 0.07 -0.04 2.28 2.35 1br5A1 PRO 250 HB3 0.07 -0.01 0.09 -0.04 2.02 2.13 1br5A1 PRO 250 HG2 0.08 0.07 -0.01 -0.04 2.03 2.13 1br5A1 PRO 250 HG3 0.06 -0.03 0.04 -0.04 2.03 2.05 1br5A1 PRO 250 HD2 0.06 0.23 -0.01 -0.04 3.68 3.92 1br5A1 PRO 250 HD3 0.05 0.06 -0.00 -0.04 3.65 3.72 1br5A1 ILE 251 H 0.14 0.62 -0.45 -0.55 8.25 8.01 1br5A1 ILE 251 HA 0.24 -0.03 0.74 -0.75 4.18 4.37 1br5A1 ILE 251 HB 0.18 0.12 0.23 -0.04 1.89 2.38 1br5A1 ILE 251 HG12 0.12 0.13 -0.10 -0.04 1.49 1.59 1br5A1 ILE 251 HG13 0.09 -0.06 -0.05 -0.04 1.21 1.15 1br5A1 ILE 251 HG23 0.17 -0.04 -0.06 -0.04 0.93 0.95 1br5A1 ILE 251 HD13 0.13 0.01 -0.16 -0.04 0.88 0.81 1br5A1 ILE 252 H 0.21 0.44 0.20 -0.55 8.25 8.56 1br5A1 ILE 252 HA 0.22 -0.02 0.70 -0.75 4.18 4.32 1br5A1 ILE 252 HB 0.33 -0.13 0.09 -0.04 1.89 2.14 1br5A1 ILE 252 HG12 0.05 0.06 -0.23 -0.04 1.49 1.33 1br5A1 ILE 252 HG13 -0.26 0.05 0.17 -0.04 1.21 1.13 1br5A1 ILE 252 HG23 0.14 0.05 -0.02 -0.04 0.93 1.06 1br5A1 ILE 252 HD13 0.11 -0.01 -0.03 -0.04 0.88 0.91 1br5A1 ALA 253 H -0.05 0.51 0.46 -0.55 8.40 8.77 1br5A1 ALA 253 HA 0.05 0.14 0.78 -0.75 4.34 4.56 1br5A1 ALA 253 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 1br5A1 LEU 254 H -0.00 0.37 0.31 -0.55 8.37 8.50 1br5A1 LEU 254 HA 0.07 0.26 0.65 -0.75 4.35 4.58 1br5A1 LEU 254 HB2 0.16 -0.01 0.01 -0.04 1.64 1.76 1br5A1 LEU 254 HB3 0.06 0.09 0.01 -0.04 1.64 1.77 1br5A1 LEU 254 HG -0.01 0.09 -0.04 -0.04 1.64 1.64 1br5A1 LEU 254 HD13 0.14 -0.04 -0.22 -0.04 0.93 0.77 1br5A1 LEU 254 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 1br5A1 MET 255 H 0.08 0.55 0.27 -0.55 8.47 8.82 1br5A1 MET 255 HA -0.21 0.12 0.96 -0.75 4.52 4.64 1br5A1 MET 255 HB2 -0.07 0.04 -0.05 -0.04 2.15 2.02 1br5A1 MET 255 HB3 -0.23 0.06 0.02 -0.04 2.03 1.84 1br5A1 MET 255 HG2 -0.12 -0.07 -0.08 -0.04 2.63 2.33 1br5A1 MET 255 HG3 -0.00 0.02 -0.32 -0.04 2.56 2.21 1br5A1 MET 255 HE3 -0.02 0.04 -0.18 -0.04 2.10 1.89 1br5A1 VAL 256 H -1.00 0.09 0.16 -0.55 8.24 6.95 1br5A1 VAL 256 HA -0.11 0.15 0.66 -0.75 4.13 4.08 1br5A1 VAL 256 HB -1.29 -0.02 0.09 -0.04 2.12 0.87 1br5A1 VAL 256 HG13 -0.63 -0.02 0.02 -0.04 0.97 0.30 1br5A1 VAL 256 HG23 -0.06 0.08 0.11 -0.04 0.95 1.05 1br5A1 TYR 257 H 0.07 0.23 0.14 -0.55 8.29 8.18 1br5A1 TYR 257 HA -0.09 0.02 0.49 -0.75 4.56 4.23 1br5A1 TYR 257 HB2 -0.05 0.47 0.09 -0.04 3.06 3.52 1br5A1 TYR 257 HB3 -0.06 -0.11 0.05 -0.04 2.98 2.82 1br5A1 TYR 257 HD2 -0.05 0.02 -0.19 -0.04 7.15 6.89 1br5A1 TYR 257 HE2 -0.04 -0.02 -0.13 -0.04 6.85 6.62 1br5A1 ARG 258 H -0.57 0.07 0.21 -0.55 8.46 7.62 1br5A1 ARG 258 HA -0.15 0.22 1.09 -0.75 4.34 4.75 1br5A1 ARG 258 HB2 -0.24 0.06 -0.02 -0.04 1.90 1.66 1br5A1 ARG 258 HB3 -0.18 -0.01 -0.15 -0.04 1.80 1.42 1br5A1 ARG 258 HG2 -0.14 -0.06 -0.05 -0.04 1.67 1.37 1br5A1 ARG 258 HG3 -0.12 -0.01 0.02 -0.04 1.67 1.52 1br5A1 ARG 258 HD2 -0.20 0.08 -0.68 -0.04 3.22 2.38 1br5A1 ARG 258 HD3 -0.23 0.06 -0.29 -0.04 3.22 2.71 1br5A1 CYS 259 H -0.63 0.13 0.17 -0.55 8.50 7.63 1br5A1 CYS 259 HA -0.18 0.17 0.87 -0.75 4.58 4.68 1br5A1 CYS 259 HB2 -0.18 0.13 -0.13 -0.04 2.97 2.74 1br5A1 CYS 259 HB3 -0.12 -0.04 0.07 -0.04 2.97 2.84 1br5A1 ALA 260 H -0.08 0.09 0.11 -0.55 8.40 7.98 1br5A1 ALA 260 HA 0.08 0.05 0.32 -0.75 4.34 4.04 1br5A1 ALA 260 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1br5A1 PRO 261 HA -0.03 0.11 0.55 -0.51 4.44 4.55 1br5A1 PRO 261 HB2 0.02 -0.06 0.14 -0.04 2.28 2.34 1br5A1 PRO 261 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 1br5A1 PRO 261 HG2 0.12 -0.01 0.08 -0.04 2.03 2.18 1br5A1 PRO 261 HG3 0.14 0.08 0.07 -0.04 2.03 2.27 1br5A1 PRO 261 HD2 0.12 0.03 0.20 -0.04 3.68 3.99 1br5A1 PRO 261 HD3 0.29 0.20 0.20 -0.04 3.65 4.30 1br5A1 PRO 262 HA -0.07 0.24 0.19 -0.51 4.44 4.30 1br5A1 PRO 262 HB2 -0.08 0.38 0.19 -0.04 2.28 2.73 1br5A1 PRO 262 HB3 -0.09 -0.04 0.12 -0.04 2.02 1.97 1br5A1 PRO 262 HG2 -0.13 -0.00 0.01 -0.04 2.03 1.86 1br5A1 PRO 262 HG3 -0.14 0.00 0.10 -0.04 2.03 1.95 1br5A1 PRO 262 HD2 -0.08 0.28 -0.45 -0.04 3.68 3.39 1br5A1 PRO 262 HD3 -0.08 -0.00 0.01 -0.04 3.65 3.54 1br5A1 PRO 263 HA -0.03 0.14 -0.00 -0.51 4.44 4.04 1br5A1 PRO 263 HB2 -0.04 -0.04 0.10 -0.04 2.28 2.26 1br5A1 PRO 263 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 1br5A1 PRO 263 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.04 1br5A1 PRO 263 HG3 -0.02 0.05 0.13 -0.04 2.03 2.14 1br5A1 PRO 263 HD2 -0.04 0.05 0.10 -0.04 3.68 3.75 1br5A1 PRO 263 HD3 -0.03 0.14 -0.37 -0.04 3.65 3.35 1br5A1 SER 264 H -0.04 0.16 0.04 -0.55 8.46 8.08 1br5A1 SER 264 HA -0.06 0.03 0.29 -0.75 4.49 3.99 1br5A1 SER 264 HB2 -0.07 -0.06 -0.00 -0.04 3.95 3.78 1br5A1 SER 264 HB3 -0.09 0.09 0.03 -0.04 3.93 3.92 1br5A1 SER 265 H -0.18 0.07 0.09 -0.55 8.46 7.88 1br5A1 SER 265 HA -0.35 -0.05 0.36 -0.75 4.49 3.70 1br5A1 SER 265 HB2 -0.14 0.15 -0.08 -0.04 3.95 3.84 1br5A1 SER 265 HB3 -0.15 -0.08 0.17 -0.04 3.93 3.83 1br5A1 GLN 266 H -0.18 0.38 -0.47 -0.55 8.47 7.66 1br5A1 GLN 266 HA -0.12 0.12 0.80 -0.75 4.36 4.40 1br5A1 GLN 266 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 1br5A1 GLN 266 HB3 -0.05 -0.00 0.12 -0.04 2.02 2.05 1br5A1 GLN 266 HG2 -0.06 -0.02 0.06 -0.04 2.40 2.34 1br5A1 GLN 266 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.29 1br5A1 GLN 266 HE21 -0.03 -0.07 -0.00 -0.04 6.97 6.83 1br5A1 GLN 266 HE22 -0.04 -0.10 0.06 -0.04 7.69 7.57 1br5A1 PHE 267 H 0.07 0.37 0.03 -0.55 8.34 8.27 1br5A1 PHE 267 HA -0.00 0.08 0.01 -0.75 4.62 3.95 1br5A1 PHE 267 HB2 -0.00 -0.01 0.06 -0.04 3.15 3.16 1br5A1 PHE 267 HB3 -0.00 0.15 0.23 -0.04 3.06 3.39 1br5A1 PHE 267 HD2 -0.00 -0.00 -0.05 -0.04 7.28 7.19 1br5A1 PHE 267 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 1br5A1 PHE 267 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23