============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 3 0.840 64.489 17.000 32.733 -99.200 -91.000 PHE 8 1.000 57.932 20.848 34.010 -99.200 -91.000 PHE 14 1.000 48.099 28.224 39.401 -99.200 -91.000 TYR 23 0.840 39.456 28.346 54.400 -99.200 -91.000 HIS 24 0.900 41.537 22.660 50.485 -99.200 -91.000 TRP 35 1.040 54.836 25.554 73.088 -99.200 -91.000 TRP6 35 1.020 56.375 25.048 71.370 -99.200 -91.000 TRP 40 1.040 52.839 31.537 76.890 -99.200 -91.000 TRP6 40 1.020 54.006 33.506 77.459 -99.200 -91.000 TYR 49 0.840 48.479 30.561 59.184 -99.200 -91.000 PHE 52 1.000 48.742 34.376 47.609 -99.200 -91.000 TYR 55 0.840 43.481 37.723 55.843 -99.200 -91.000 TRP 57 1.040 31.451 35.584 54.600 -99.200 -91.000 TRP6 57 1.020 31.425 36.730 56.661 -99.200 -91.000 TYR 72 0.840 35.119 47.271 49.696 -99.200 -91.000 HIS 73 0.900 30.857 47.629 59.431 -99.200 -91.000 TRP 77 1.040 26.482 52.169 60.208 -99.200 -91.000 TRP6 77 1.020 24.687 50.695 60.688 -99.200 -91.000 TYR 90 0.840 40.105 32.750 42.857 -99.200 -91.000 TRP 97 1.040 32.565 40.285 53.985 -99.200 -91.000 TRP6 97 1.020 33.129 42.473 53.345 -99.200 -91.000 PHE 98 1.000 31.348 43.903 48.832 -99.200 -91.000 HIS 134 0.900 24.625 39.189 34.637 -99.200 -91.000 PHE 144 1.000 31.328 45.908 32.154 -99.200 -91.000 HIS 146 0.900 24.966 41.685 25.887 -99.200 -91.000 HIS 152 0.900 21.866 54.212 40.488 -99.200 -91.000 PHE 156 1.000 31.384 48.585 37.653 -99.200 -91.000 HIS 161 0.900 42.897 44.252 39.449 -99.200 -91.000 PHE 165 1.000 42.400 54.607 33.880 -99.200 -91.000 TRP 170 1.040 28.895 51.261 29.949 -99.200 -91.000 TRP6 170 1.020 28.074 50.526 32.034 -99.200 -91.000 HIS 174 0.900 26.248 55.467 28.307 -99.200 -91.000 TYR 181 0.840 31.919 55.556 47.807 -99.200 -91.000 PHE 182 1.000 34.907 52.347 38.101 -99.200 -91.000 TYR 190 0.840 51.058 46.813 42.239 -99.200 -91.000 TRP 191 1.040 47.410 49.989 36.206 -99.200 -91.000 TRP6 191 1.020 45.053 50.083 36.401 -99.200 -91.000 TYR 192 0.840 52.241 58.396 40.538 -99.200 -91.000 TYR 194 0.840 54.706 48.380 37.327 -99.200 -91.000 PHE 199 1.000 47.141 56.190 37.931 -99.200 -91.000 TYR 202 0.840 45.152 56.785 29.819 -99.200 -91.000 PHE 206 1.000 37.549 58.809 33.607 -99.200 -91.000 TYR 216 0.840 34.611 55.379 53.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2br5B1 ASN 2 HA 0.09 -0.06 0.20 -0.75 4.76 4.23 2br5B1 ASN 2 HB2 -0.17 0.04 0.11 -0.04 2.88 2.82 2br5B1 ASN 2 HB3 -0.51 -0.08 0.08 -0.04 2.79 2.24 2br5B1 ASN 2 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2br5B1 ASN 2 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 2br5B1 ASP 3 H 0.07 0.16 0.10 -0.55 8.40 8.17 2br5B1 ASP 3 HA -0.04 0.11 0.20 -0.75 4.63 4.15 2br5B1 ASP 3 HB2 0.09 -0.03 0.09 -0.04 2.71 2.82 2br5B1 ASP 3 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 2br5B1 TYR 4 H 0.18 0.04 -0.40 -0.55 8.29 7.56 2br5B1 TYR 4 HA 0.27 0.09 0.27 -0.75 4.56 4.44 2br5B1 TYR 4 HB2 0.34 0.04 0.02 -0.04 3.06 3.42 2br5B1 TYR 4 HB3 0.19 -0.03 0.04 -0.04 2.98 3.14 2br5B1 TYR 4 HD2 0.09 -0.02 -0.13 -0.04 7.15 7.06 2br5B1 TYR 4 HE2 0.04 0.02 -0.02 -0.04 6.85 6.84 2br5B1 SER 5 H -0.73 0.27 -0.18 -0.55 8.46 7.27 2br5B1 SER 5 HA -0.03 0.14 0.57 -0.75 4.49 4.42 2br5B1 SER 5 HB2 -0.14 0.00 0.10 -0.04 3.95 3.87 2br5B1 SER 5 HB3 -0.21 -0.04 0.08 -0.04 3.93 3.72 2br5B1 ARG 6 H -0.13 0.28 -0.45 -0.55 8.46 7.61 2br5B1 ARG 6 HA -0.08 0.12 0.76 -0.75 4.34 4.40 2br5B1 ARG 6 HB2 -0.07 0.08 0.09 -0.04 1.90 1.96 2br5B1 ARG 6 HB3 -0.06 -0.05 0.17 -0.04 1.80 1.82 2br5B1 ARG 6 HG2 -0.11 0.07 -0.08 -0.04 1.67 1.50 2br5B1 ARG 6 HG3 -0.06 -0.04 -0.03 -0.04 1.67 1.50 2br5B1 ARG 6 HD2 -0.06 0.05 -0.03 -0.04 3.22 3.13 2br5B1 ARG 6 HD3 -0.09 -0.01 -0.20 -0.04 3.22 2.89 2br5B1 GLN 7 H -0.12 0.32 -0.48 -0.55 8.47 7.65 2br5B1 GLN 7 HA -0.20 0.06 0.77 -0.75 4.36 4.23 2br5B1 GLN 7 HB2 -0.16 0.10 -0.24 -0.04 2.15 1.81 2br5B1 GLN 7 HB3 -0.29 0.16 0.10 -0.04 2.02 1.95 2br5B1 GLN 7 HG2 -0.68 -0.10 -0.15 -0.04 2.40 1.43 2br5B1 GLN 7 HG3 -1.06 0.03 -0.39 -0.04 2.39 0.93 2br5B1 GLN 7 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 2br5B1 GLN 7 HE22 0.00 -0.06 -0.08 -0.04 7.69 7.51 2br5B1 ASN 8 H -0.22 0.16 0.17 -0.55 8.53 8.09 2br5B1 ASN 8 HA -0.21 0.22 0.89 -0.75 4.76 4.91 2br5B1 ASN 8 HB2 -0.08 0.01 0.05 -0.04 2.88 2.81 2br5B1 ASN 8 HB3 -0.06 -0.03 -0.04 -0.04 2.79 2.62 2br5B1 ASN 8 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.00 2br5B1 ASN 8 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.59 2br5B1 PHE 9 H 0.12 0.20 0.08 -0.55 8.34 8.20 2br5B1 PHE 9 HA 0.04 0.14 0.82 -0.75 4.62 4.86 2br5B1 PHE 9 HB2 0.03 -0.03 0.17 -0.04 3.15 3.28 2br5B1 PHE 9 HB3 0.03 0.06 0.05 -0.04 3.06 3.17 2br5B1 PHE 9 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.26 2br5B1 PHE 9 HE2 0.09 0.03 -0.03 -0.04 7.38 7.42 2br5B1 PHE 9 HZ 0.15 -0.12 0.01 -0.04 7.32 7.32 2br5B1 GLN 10 H 0.10 0.17 0.10 -0.55 8.47 8.29 2br5B1 GLN 10 HA 0.05 0.05 0.53 -0.75 4.36 4.24 2br5B1 GLN 10 HB2 0.14 -0.00 0.01 -0.04 2.15 2.25 2br5B1 GLN 10 HB3 0.06 0.02 -0.07 -0.04 2.02 1.98 2br5B1 GLN 10 HG2 0.05 0.00 0.06 -0.04 2.40 2.47 2br5B1 GLN 10 HG3 0.08 0.04 0.05 -0.04 2.39 2.52 2br5B1 GLN 10 HE21 0.06 0.04 -0.01 -0.04 6.97 7.02 2br5B1 GLN 10 HE22 -0.02 -0.07 0.04 -0.04 7.69 7.59 2br5B1 ASP 11 H -0.03 0.16 0.14 -0.55 8.40 8.13 2br5B1 ASP 11 HA 0.01 0.18 0.72 -0.75 4.63 4.79 2br5B1 ASP 11 HB2 -0.01 0.11 0.07 -0.04 2.71 2.84 2br5B1 ASP 11 HB3 -0.06 0.01 0.20 -0.04 2.70 2.81 2br5B1 LEU 12 H 0.01 0.23 0.14 -0.55 8.37 8.21 2br5B1 LEU 12 HA 0.02 0.14 0.22 -0.75 4.35 3.97 2br5B1 LEU 12 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 2br5B1 LEU 12 HB3 0.10 0.01 -0.00 -0.04 1.64 1.71 2br5B1 LEU 12 HG 0.17 0.00 -0.01 -0.04 1.64 1.76 2br5B1 LEU 12 HD13 0.27 0.03 -0.18 -0.04 0.93 1.00 2br5B1 LEU 12 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 2br5B1 ASN 13 H -0.05 0.09 -0.22 -0.55 8.53 7.81 2br5B1 ASN 13 HA -0.02 0.09 0.46 -0.75 4.76 4.52 2br5B1 ASN 13 HB2 -0.05 0.00 0.02 -0.04 2.88 2.80 2br5B1 ASN 13 HB3 -0.04 0.05 0.03 -0.04 2.79 2.79 2br5B1 ASN 13 HD21 -0.02 0.04 0.01 -0.04 7.03 7.03 2br5B1 ASN 13 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.68 2br5B1 LEU 14 H -0.25 0.27 -0.32 -0.55 8.37 7.53 2br5B1 LEU 14 HA -0.13 0.06 0.40 -0.75 4.35 3.92 2br5B1 LEU 14 HB2 -0.52 0.19 0.11 -0.04 1.64 1.38 2br5B1 LEU 14 HB3 -0.50 0.05 -0.02 -0.04 1.64 1.12 2br5B1 LEU 14 HG -0.12 0.00 0.06 -0.04 1.64 1.55 2br5B1 LEU 14 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.79 2br5B1 LEU 14 HD23 -0.14 0.00 0.06 -0.04 0.89 0.77 2br5B1 PHE 15 H -0.11 0.33 -0.65 -0.55 8.34 7.36 2br5B1 PHE 15 HA 0.04 0.21 0.66 -0.75 4.62 4.77 2br5B1 PHE 15 HB2 -0.00 0.16 0.00 -0.04 3.15 3.27 2br5B1 PHE 15 HB3 0.02 -0.18 0.02 -0.04 3.06 2.88 2br5B1 PHE 15 HD2 0.05 0.09 -0.12 -0.04 7.28 7.25 2br5B1 PHE 15 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 2br5B1 PHE 15 HZ 0.05 0.00 -0.04 -0.04 7.32 7.28 2br5B1 ARG 16 H 0.03 0.49 -0.15 -0.55 8.46 8.28 2br5B1 ARG 16 HA 0.03 -0.03 0.45 -0.75 4.34 4.03 2br5B1 GLY 17 H 0.08 0.11 0.19 -0.55 8.43 8.26 2br5B1 GLY 17 HA2 0.18 -0.00 0.35 -0.51 4.01 4.03 2br5B1 GLY 17 HA3 0.05 0.08 0.36 -0.51 4.01 4.00 2br5B1 LEU 18 H 0.16 0.29 -0.66 -0.55 8.37 7.62 2br5B1 LEU 18 HA -0.11 0.13 0.82 -0.75 4.35 4.44 2br5B1 LEU 18 HB2 0.07 0.01 0.03 -0.04 1.64 1.70 2br5B1 LEU 18 HB3 -0.54 -0.04 -0.07 -0.04 1.64 0.95 2br5B1 LEU 18 HG -0.06 0.23 -0.19 -0.04 1.64 1.58 2br5B1 LEU 18 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 2br5B1 LEU 18 HD23 -0.39 0.00 -0.21 -0.04 0.89 0.25 2br5B1 GLY 19 H 0.25 0.17 0.14 -0.55 8.43 8.44 2br5B1 GLY 19 HA2 0.10 -0.02 0.33 -0.51 4.01 3.91 2br5B1 GLY 19 HA3 0.28 0.22 0.79 -0.51 4.01 4.80 2br5B1 GLU 20 H -0.15 0.13 0.13 -0.55 8.60 8.16 2br5B1 GLU 20 HA -1.11 0.04 0.24 -0.75 4.29 2.70 2br5B1 GLU 20 HB2 -0.16 0.05 0.03 -0.04 2.09 1.97 2br5B1 GLU 20 HB3 -0.31 0.01 0.05 -0.04 1.99 1.71 2br5B1 GLU 20 HG2 -0.66 -0.03 0.03 -0.04 2.34 1.64 2br5B1 GLU 20 HG3 -0.23 -0.02 0.10 -0.04 2.34 2.14 2br5B1 ASP 21 H 0.06 0.15 -0.30 -0.55 8.40 7.76 2br5B1 ASP 21 HA 0.07 0.18 0.87 -0.75 4.63 5.00 2br5B1 ASP 21 HB2 0.04 -0.05 -0.22 -0.04 2.71 2.43 2br5B1 ASP 21 HB3 0.09 0.08 0.04 -0.04 2.70 2.87 2br5B1 PRO 22 HA -0.13 0.07 0.58 -0.51 4.44 4.45 2br5B1 PRO 22 HB2 -0.19 0.14 -0.05 -0.04 2.28 2.14 2br5B1 PRO 22 HB3 -0.68 -0.07 0.03 -0.04 2.02 1.26 2br5B1 PRO 22 HG2 -0.04 0.06 0.05 -0.04 2.03 2.06 2br5B1 PRO 22 HG3 -0.01 -0.00 -0.01 -0.04 2.03 1.97 2br5B1 PRO 22 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 2br5B1 PRO 22 HD3 0.11 0.20 0.11 -0.04 3.65 4.03 2br5B1 ALA 23 H -0.01 0.04 -0.15 -0.55 8.40 7.73 2br5B1 ALA 23 HA -0.07 0.06 0.62 -0.75 4.34 4.20 2br5B1 ALA 23 HB3 -0.11 0.02 0.03 -0.04 1.41 1.30 2br5B1 TYR 24 H 0.00 0.17 0.16 -0.55 8.29 8.08 2br5B1 TYR 24 HA -0.08 0.10 0.56 -0.75 4.56 4.39 2br5B1 TYR 24 HB2 -0.05 -0.11 -0.30 -0.04 3.06 2.56 2br5B1 TYR 24 HB3 -0.10 0.26 -0.03 -0.04 2.98 3.07 2br5B1 TYR 24 HD2 -0.06 0.04 -0.16 -0.04 7.15 6.93 2br5B1 TYR 24 HE2 -0.06 0.04 -0.17 -0.04 6.85 6.62 2br5B1 HIS 25 H -0.44 0.26 0.08 -0.55 8.41 7.77 2br5B1 HIS 25 HA -0.45 0.16 0.63 -0.75 4.63 4.21 2br5B1 HIS 25 HB2 -0.20 -0.06 0.03 -0.04 3.26 2.99 2br5B1 HIS 25 HB3 -0.21 0.08 -0.02 -0.04 3.20 3.01 2br5B1 HIS 25 HD2 -0.11 -0.00 0.04 -0.04 6.97 6.85 2br5B1 HIS 25 HE1 -0.04 -0.06 -0.11 -0.04 7.75 7.49 2br5B1 PRO 26 HA -0.24 0.07 0.47 -0.51 4.44 4.24 2br5B1 PRO 26 HB2 -0.08 0.13 0.00 -0.04 2.28 2.30 2br5B1 PRO 26 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.03 2br5B1 PRO 26 HG2 -0.08 0.03 0.06 -0.04 2.03 2.00 2br5B1 PRO 26 HG3 -0.04 0.00 0.05 -0.04 2.03 2.00 2br5B1 PRO 26 HD2 -0.14 0.09 0.18 -0.04 3.68 3.77 2br5B1 PRO 26 HD3 -0.33 0.11 0.04 -0.04 3.65 3.42 2br5B1 PRO 27 HA -0.18 0.08 0.44 -0.51 4.44 4.27 2br5B1 PRO 27 HB2 -0.75 -0.00 -0.05 -0.04 2.28 1.44 2br5B1 PRO 27 HB3 -0.66 0.01 0.11 -0.04 2.02 1.45 2br5B1 PRO 27 HG2 -0.50 0.02 -0.01 -0.04 2.03 1.50 2br5B1 PRO 27 HG3 -0.95 0.05 0.05 -0.04 2.03 1.15 2br5B1 PRO 27 HD2 -0.14 0.05 0.21 -0.04 3.68 3.77 2br5B1 PRO 27 HD3 -0.18 0.20 0.22 -0.04 3.65 3.84 2br5B1 VAL 28 H -0.05 0.17 0.15 -0.55 8.24 7.96 2br5B1 VAL 28 HA -0.02 0.13 0.84 -0.75 4.13 4.33 2br5B1 VAL 28 HB -0.04 -0.05 -0.02 -0.04 2.12 1.96 2br5B1 VAL 28 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.68 2br5B1 VAL 28 HG23 -0.05 0.05 -0.18 -0.04 0.95 0.74 2br5B1 LEU 29 H 0.03 0.16 0.13 -0.55 8.37 8.15 2br5B1 LEU 29 HA 0.08 0.12 0.59 -0.75 4.35 4.39 2br5B1 LEU 29 HB2 0.06 -0.06 0.12 -0.04 1.64 1.72 2br5B1 LEU 29 HB3 0.07 0.14 -0.07 -0.04 1.64 1.75 2br5B1 LEU 29 HG 0.09 0.06 -0.11 -0.04 1.64 1.64 2br5B1 LEU 29 HD13 0.16 0.00 -0.20 -0.04 0.93 0.85 2br5B1 LEU 29 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2br5B1 THR 30 H 0.05 0.17 0.27 -0.55 8.28 8.22 2br5B1 THR 30 HA 0.02 0.16 0.63 -0.75 4.39 4.45 2br5B1 THR 30 HB 0.02 0.01 0.06 -0.04 4.32 4.37 2br5B1 THR 30 HG23 0.03 0.02 0.17 -0.04 1.22 1.40 2br5B1 ASP 31 H 0.04 0.07 0.08 -0.55 8.40 8.05 2br5B1 ASP 31 HA 0.04 0.20 0.63 -0.75 4.63 4.75 2br5B1 ASP 31 HB2 0.03 0.03 0.16 -0.04 2.71 2.89 2br5B1 ASP 31 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 2br5B1 ARG 32 H 0.07 0.27 -0.37 -0.55 8.46 7.88 2br5B1 ARG 32 HA 0.15 0.06 0.36 -0.75 4.34 4.16 2br5B1 ARG 32 HB2 0.27 0.17 -0.14 -0.04 1.90 2.16 2br5B1 ARG 32 HB3 0.31 0.07 0.19 -0.04 1.80 2.33 2br5B1 ARG 32 HG2 0.06 0.07 -0.28 -0.04 1.67 1.49 2br5B1 ARG 32 HG3 0.08 -0.40 -0.65 -0.04 1.67 0.67 2br5B1 ARG 32 HD2 0.06 -0.12 -0.12 -0.04 3.22 3.00 2br5B1 ARG 32 HD3 0.10 0.15 -0.19 -0.04 3.22 3.24 2br5B1 PRO 33 HA 0.05 0.05 0.43 -0.51 4.44 4.46 2br5B1 PRO 33 HB2 0.02 -0.02 -0.14 -0.04 2.28 2.11 2br5B1 PRO 33 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2br5B1 PRO 33 HG2 0.13 0.03 -0.19 -0.04 2.03 1.96 2br5B1 PRO 33 HG3 -0.22 0.05 0.01 -0.04 2.03 1.83 2br5B1 PRO 33 HD2 0.32 0.14 0.16 -0.04 3.68 4.26 2br5B1 PRO 33 HD3 0.01 0.12 0.11 -0.04 3.65 3.85 2br5B1 ARG 34 H 0.06 0.11 0.15 -0.55 8.46 8.23 2br5B1 ARG 34 HA 0.10 0.15 0.59 -0.75 4.34 4.42 2br5B1 ARG 34 HB2 0.05 0.02 0.14 -0.04 1.90 2.07 2br5B1 ARG 34 HB3 0.05 -0.05 0.11 -0.04 1.80 1.87 2br5B1 ARG 34 HG2 0.06 -0.02 -0.15 -0.04 1.67 1.52 2br5B1 ARG 34 HG3 0.07 0.03 0.09 -0.04 1.67 1.82 2br5B1 ARG 34 HD2 0.04 0.02 0.03 -0.04 3.22 3.26 2br5B1 ARG 34 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 2br5B1 ASP 35 H 0.06 0.03 -0.18 -0.55 8.40 7.77 2br5B1 ASP 35 HA 0.11 0.21 0.78 -0.75 4.63 4.98 2br5B1 ASP 35 HB2 0.02 -0.04 0.14 -0.04 2.71 2.80 2br5B1 ASP 35 HB3 0.05 0.03 -0.02 -0.04 2.70 2.71 2br5B1 TRP 36 H 0.31 0.28 -0.06 -0.55 7.97 7.94 2br5B1 TRP 36 HA 0.02 0.11 0.64 -0.75 4.62 4.63 2br5B1 TRP 36 HB2 0.01 0.08 0.01 -0.04 3.23 3.29 2br5B1 TRP 36 HB3 0.04 -0.03 0.01 -0.04 3.23 3.21 2br5B1 TRP 36 HD1 0.07 0.01 -0.45 -0.04 7.22 6.80 2br5B1 TRP 36 HE1 0.00 0.26 -0.17 -0.04 10.20 10.25 2br5B1 TRP 36 HE3 -0.01 0.05 -0.02 -0.04 7.59 7.58 2br5B1 TRP 36 HZ2 -0.03 -0.03 -0.20 -0.04 7.44 7.14 2br5B1 TRP 36 HZ3 -0.02 -0.01 0.06 -0.04 7.13 7.12 2br5B1 TRP 36 HH2 -0.03 -0.01 -0.00 -0.04 7.19 7.12 2br5B1 PRO 37 HA 0.06 0.09 0.42 -0.51 4.44 4.50 2br5B1 PRO 37 HB2 -0.04 -0.11 0.01 -0.04 2.28 2.09 2br5B1 PRO 37 HB3 -0.09 0.09 0.08 -0.04 2.02 2.06 2br5B1 PRO 37 HG2 -0.31 -0.07 0.08 -0.04 2.03 1.68 2br5B1 PRO 37 HG3 -0.32 0.07 0.08 -0.04 2.03 1.82 2br5B1 PRO 37 HD2 -1.53 0.11 0.18 -0.04 3.68 2.40 2br5B1 PRO 37 HD3 -0.46 0.26 0.26 -0.04 3.65 3.66 2br5B1 LEU 38 H 0.10 0.15 0.16 -0.55 8.37 8.24 2br5B1 LEU 38 HA 0.31 0.15 0.17 -0.75 4.35 4.24 2br5B1 LEU 38 HB2 0.08 -0.03 0.13 -0.04 1.64 1.78 2br5B1 LEU 38 HB3 0.07 0.02 0.00 -0.04 1.64 1.69 2br5B1 LEU 38 HG 0.06 0.02 0.04 -0.04 1.64 1.72 2br5B1 LEU 38 HD13 0.18 0.02 -0.02 -0.04 0.93 1.07 2br5B1 LEU 38 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 2br5B1 ASP 39 H 0.09 0.05 -0.19 -0.55 8.40 7.80 2br5B1 ASP 39 HA 0.09 0.12 0.59 -0.75 4.63 4.68 2br5B1 ASP 39 HB2 0.05 0.04 0.05 -0.04 2.71 2.81 2br5B1 ASP 39 HB3 0.04 0.00 0.09 -0.04 2.70 2.79 2br5B1 ARG 40 H 0.19 0.33 -0.33 -0.55 8.46 8.10 2br5B1 ARG 40 HA 0.21 0.16 0.78 -0.75 4.34 4.73 2br5B1 ARG 40 HB2 0.14 0.11 0.06 -0.04 1.90 2.16 2br5B1 ARG 40 HB3 0.32 -0.02 0.13 -0.04 1.80 2.19 2br5B1 ARG 40 HG2 0.08 0.05 -0.14 -0.04 1.67 1.62 2br5B1 ARG 40 HG3 0.02 -0.10 -0.16 -0.04 1.67 1.39 2br5B1 ARG 40 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.05 2br5B1 ARG 40 HD3 -0.04 0.04 -0.00 -0.04 3.22 3.17 2br5B1 TRP 41 H 0.42 0.34 -0.43 -0.55 7.97 7.76 2br5B1 TRP 41 HA 0.17 0.10 0.14 -0.75 4.62 4.28 2br5B1 TRP 41 HB2 0.11 -0.00 0.09 -0.04 3.23 3.38 2br5B1 TRP 41 HB3 0.06 0.01 0.08 -0.04 3.23 3.35 2br5B1 TRP 41 HD1 0.04 0.00 -0.02 -0.04 7.22 7.19 2br5B1 TRP 41 HE1 -0.02 -0.00 -0.02 -0.04 10.20 10.12 2br5B1 TRP 41 HE3 0.01 -0.05 -0.18 -0.04 7.59 7.33 2br5B1 TRP 41 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.34 2br5B1 TRP 41 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.01 2br5B1 TRP 41 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.09 2br5B1 ALA 42 H 0.31 0.07 -0.21 -0.55 8.40 8.03 2br5B1 ALA 42 HA -0.40 0.10 0.46 -0.75 4.34 3.75 2br5B1 ALA 42 HB3 0.12 -0.01 0.04 -0.04 1.41 1.53 2br5B1 GLU 43 H 0.09 0.19 -0.31 -0.55 8.60 8.02 2br5B1 GLU 43 HA -0.06 0.05 0.33 -0.75 4.29 3.87 2br5B1 GLU 43 HB2 0.39 0.10 0.02 -0.04 2.09 2.56 2br5B1 GLU 43 HB3 0.17 -0.04 0.11 -0.04 1.99 2.19 2br5B1 GLU 43 HG2 0.08 -0.01 -0.01 -0.04 2.34 2.36 2br5B1 GLU 43 HG3 0.12 -0.10 0.00 -0.04 2.34 2.33 2br5B1 ALA 44 H -0.53 0.25 -0.54 -0.55 8.40 7.03 2br5B1 ALA 44 HA -1.92 0.01 0.42 -0.75 4.34 2.10 2br5B1 ALA 44 HB3 -1.17 0.01 0.03 -0.04 1.41 0.24 2br5B1 PRO 45 HA -0.25 0.03 0.59 -0.51 4.44 4.30 2br5B1 PRO 45 HB2 -0.17 -0.07 -0.01 -0.04 2.28 1.99 2br5B1 PRO 45 HB3 -0.16 0.01 0.13 -0.04 2.02 1.96 2br5B1 PRO 45 HG2 -0.24 0.05 0.05 -0.04 2.03 1.85 2br5B1 PRO 45 HG3 -0.15 0.05 0.09 -0.04 2.03 1.99 2br5B1 PRO 45 HD2 -1.08 0.07 0.22 -0.04 3.68 2.84 2br5B1 PRO 45 HD3 -0.83 0.18 0.23 -0.04 3.65 3.20 2br5B1 ARG 46 H -0.18 0.04 0.18 -0.55 8.46 7.95 2br5B1 ARG 46 HA -0.20 0.25 0.66 -0.75 4.34 4.30 2br5B1 ARG 46 HB2 -0.13 -0.07 0.08 -0.04 1.90 1.73 2br5B1 ARG 46 HB3 -0.13 -0.03 0.11 -0.04 1.80 1.72 2br5B1 ARG 46 HG2 -0.27 0.17 -0.20 -0.04 1.67 1.33 2br5B1 ARG 46 HG3 -0.18 -0.02 0.02 -0.04 1.67 1.45 2br5B1 ARG 46 HD2 -0.16 -0.03 0.01 -0.04 3.22 3.00 2br5B1 ARG 46 HD3 -0.28 0.07 -0.03 -0.04 3.22 2.94 2br5B1 ASP 47 H -0.13 -0.03 -0.06 -0.55 8.40 7.63 2br5B1 ASP 47 HA -0.10 0.15 0.62 -0.75 4.63 4.55 2br5B1 ASP 47 HB2 -0.09 -0.07 0.14 -0.04 2.71 2.65 2br5B1 ASP 47 HB3 -0.08 0.01 0.08 -0.04 2.70 2.67 2br5B1 LEU 48 H -0.14 0.07 0.14 -0.55 8.37 7.89 2br5B1 LEU 48 HA -0.21 0.16 0.24 -0.75 4.35 3.79 2br5B1 LEU 48 HB2 -0.21 -0.01 0.14 -0.04 1.64 1.52 2br5B1 LEU 48 HB3 -0.32 0.02 0.14 -0.04 1.64 1.44 2br5B1 LEU 48 HG -1.37 -0.05 -0.11 -0.04 1.64 0.07 2br5B1 LEU 48 HD13 -0.21 0.02 0.02 -0.04 0.93 0.72 2br5B1 LEU 48 HD23 -0.31 0.04 -0.09 -0.04 0.89 0.49 2br5B1 GLY 49 H -0.15 0.00 -0.17 -0.55 8.43 7.56 2br5B1 GLY 49 HA2 -0.04 -0.04 0.24 -0.51 4.01 3.66 2br5B1 GLY 49 HA3 -0.03 0.23 0.51 -0.51 4.01 4.21 2br5B1 TYR 50 H -0.48 0.20 -0.39 -0.55 8.29 7.06 2br5B1 TYR 50 HA -0.01 0.13 0.54 -0.75 4.56 4.47 2br5B1 TYR 50 HB2 -0.01 -0.07 0.15 -0.04 3.06 3.09 2br5B1 TYR 50 HB3 -0.01 0.13 -0.08 -0.04 2.98 2.98 2br5B1 TYR 50 HD2 -0.02 0.15 -0.32 -0.04 7.15 6.93 2br5B1 TYR 50 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.71 2br5B1 SER 51 H 0.19 0.16 0.14 -0.55 8.46 8.41 2br5B1 SER 51 HA 0.05 0.06 0.43 -0.75 4.49 4.27 2br5B1 SER 51 HB2 0.08 0.06 0.12 -0.04 3.95 4.17 2br5B1 SER 51 HB3 0.13 0.04 0.13 -0.04 3.93 4.20 2br5B1 ASP 52 H 0.04 0.15 0.16 -0.55 8.40 8.19 2br5B1 ASP 52 HA 0.03 0.21 0.71 -0.75 4.63 4.82 2br5B1 ASP 52 HB2 -0.02 0.02 0.19 -0.04 2.71 2.86 2br5B1 ASP 52 HB3 -0.06 0.03 0.09 -0.04 2.70 2.72 2br5B1 PHE 53 H 0.19 0.05 -0.49 -0.55 8.34 7.54 2br5B1 PHE 53 HA 0.01 0.06 0.32 -0.75 4.62 4.26 2br5B1 PHE 53 HB2 0.01 -0.03 0.04 -0.04 3.15 3.13 2br5B1 PHE 53 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 2br5B1 PHE 53 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.20 2br5B1 PHE 53 HE2 0.02 0.00 -0.17 -0.04 7.38 7.19 2br5B1 PHE 53 HZ 0.01 -0.07 -0.54 -0.04 7.32 6.68 2br5B1 SER 54 H -0.18 0.10 -0.19 -0.55 8.46 7.64 2br5B1 SER 54 HA -0.31 0.16 0.52 -0.75 4.49 4.10 2br5B1 SER 54 HB2 -0.98 0.08 -0.08 -0.04 3.95 2.93 2br5B1 SER 54 HB3 -0.65 0.01 0.10 -0.04 3.93 3.35 2br5B1 PRO 55 HA -0.07 0.18 0.59 -0.51 4.44 4.62 2br5B1 PRO 55 HB2 -0.12 0.02 0.08 -0.04 2.28 2.22 2br5B1 PRO 55 HB3 -0.00 0.11 0.08 -0.04 2.02 2.17 2br5B1 PRO 55 HG2 -1.12 0.01 -0.10 -0.04 2.03 0.78 2br5B1 PRO 55 HG3 -0.26 0.00 -0.00 -0.04 2.03 1.73 2br5B1 PRO 55 HD2 -0.78 0.10 -0.01 -0.04 3.68 2.94 2br5B1 PRO 55 HD3 -0.26 0.10 -0.57 -0.04 3.65 2.88 2br5B1 TYR 56 H -0.16 0.10 -0.29 -0.55 8.29 7.39 2br5B1 TYR 56 HA -0.03 0.09 0.44 -0.75 4.56 4.30 2br5B1 TYR 56 HB2 -0.10 0.25 0.03 -0.04 3.06 3.21 2br5B1 TYR 56 HB3 -0.10 0.01 0.04 -0.04 2.98 2.89 2br5B1 TYR 56 HD2 -0.06 0.07 -0.04 -0.04 7.15 7.08 2br5B1 TYR 56 HE2 -0.02 0.02 0.02 -0.04 6.85 6.83 2br5B1 GLN 57 H 0.04 0.18 0.21 -0.55 8.47 8.35 2br5B1 GLN 57 HA -0.12 0.09 0.77 -0.75 4.36 4.34 2br5B1 GLN 57 HB2 -0.73 -0.02 0.00 -0.04 2.15 1.36 2br5B1 GLN 57 HB3 -0.95 0.10 -0.27 -0.04 2.02 0.86 2br5B1 GLN 57 HG2 -0.24 0.08 -0.05 -0.04 2.40 2.15 2br5B1 GLN 57 HG3 -0.16 -0.04 -0.18 -0.04 2.39 1.97 2br5B1 GLN 57 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 2br5B1 GLN 57 HE22 -0.02 0.06 -0.05 -0.04 7.69 7.64 2br5B1 TRP 58 H -0.05 0.69 0.09 -0.55 7.97 8.15 2br5B1 TRP 58 HA -0.07 0.07 0.55 -0.75 4.62 4.42 2br5B1 TRP 58 HB2 -0.09 0.07 -0.17 -0.04 3.23 3.00 2br5B1 TRP 58 HB3 -0.03 -0.01 -0.03 -0.04 3.23 3.11 2br5B1 TRP 58 HD1 0.06 -0.01 -0.16 -0.04 7.22 7.07 2br5B1 TRP 58 HE1 0.05 0.07 -0.18 -0.04 10.20 10.11 2br5B1 TRP 58 HE3 0.04 0.08 0.10 -0.04 7.59 7.77 2br5B1 TRP 58 HZ2 0.03 0.03 -0.04 -0.04 7.44 7.41 2br5B1 TRP 58 HZ3 0.14 -0.00 0.01 -0.04 7.13 7.23 2br5B1 TRP 58 HH2 0.09 0.03 -0.03 -0.04 7.19 7.24 2br5B1 ARG 59 H -0.57 0.18 0.08 -0.55 8.46 7.60 2br5B1 ARG 59 HA -0.35 0.05 0.33 -0.75 4.34 3.62 2br5B1 ARG 59 HB2 -0.22 0.13 0.10 -0.04 1.90 1.87 2br5B1 ARG 59 HB3 -0.24 0.03 0.20 -0.04 1.80 1.74 2br5B1 ARG 59 HG2 -1.30 -0.07 -0.05 -0.04 1.67 0.22 2br5B1 ARG 59 HG3 -0.87 0.04 -0.20 -0.04 1.67 0.60 2br5B1 ARG 59 HD2 -0.28 0.00 0.03 -0.04 3.22 2.93 2br5B1 ARG 59 HD3 -0.44 0.01 -0.01 -0.04 3.22 2.74 2br5B1 GLY 60 H -0.23 0.01 -0.30 -0.55 8.43 7.36 2br5B1 GLY 60 HA2 -0.05 -0.01 0.22 -0.51 4.01 3.66 2br5B1 GLY 60 HA3 -0.03 0.14 0.45 -0.51 4.01 4.06 2br5B1 LEU 61 H -0.05 0.48 -0.44 -0.55 8.37 7.81 2br5B1 LEU 61 HA 0.01 0.16 0.84 -0.75 4.35 4.60 2br5B1 LEU 61 HB2 0.11 0.06 0.05 -0.04 1.64 1.82 2br5B1 LEU 61 HB3 0.05 -0.09 -0.00 -0.04 1.64 1.55 2br5B1 LEU 61 HG 0.02 0.07 -0.12 -0.04 1.64 1.57 2br5B1 LEU 61 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.91 2br5B1 LEU 61 HD23 0.01 0.04 -0.14 -0.04 0.89 0.76 2br5B1 ARG 62 H 0.03 0.21 0.12 -0.55 8.46 8.27 2br5B1 ARG 62 HA -0.01 0.18 0.67 -0.75 4.34 4.43 2br5B1 ARG 62 HB2 0.07 -0.06 0.10 -0.04 1.90 1.96 2br5B1 ARG 62 HB3 0.11 0.03 -0.03 -0.04 1.80 1.87 2br5B1 ARG 62 HG2 0.24 -0.02 -0.08 -0.04 1.67 1.77 2br5B1 ARG 62 HG3 0.11 -0.02 -0.25 -0.04 1.67 1.47 2br5B1 ARG 62 HD2 0.11 0.22 -0.35 -0.04 3.22 3.16 2br5B1 ARG 62 HD3 0.12 -0.03 -0.09 -0.04 3.22 3.17 2br5B1 MET 63 H 0.01 0.74 0.09 -0.55 8.47 8.76 2br5B1 MET 63 HA -0.04 -0.04 0.77 -0.75 4.52 4.47 2br5B1 MET 63 HB2 -0.03 0.00 -0.45 -0.04 2.15 1.63 2br5B1 MET 63 HB3 -0.16 0.07 -0.21 -0.04 2.03 1.69 2br5B1 MET 63 HG2 -0.01 0.04 -0.42 -0.04 2.63 2.20 2br5B1 MET 63 HG3 -0.09 0.14 -0.41 -0.04 2.56 2.16 2br5B1 MET 63 HE3 -1.50 0.03 -0.09 -0.04 2.10 0.50 2br5B1 LEU 64 H -0.03 0.06 0.05 -0.55 8.37 7.91 2br5B1 LEU 64 HA -0.03 0.22 0.58 -0.75 4.35 4.37 2br5B1 LEU 64 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 2br5B1 LEU 64 HB3 -0.03 0.08 0.14 -0.04 1.64 1.79 2br5B1 LEU 64 HG 0.12 -0.11 -0.01 -0.04 1.64 1.60 2br5B1 LEU 64 HD13 -0.14 0.04 0.07 -0.04 0.93 0.85 2br5B1 LEU 64 HD23 0.08 -0.02 -0.23 -0.04 0.89 0.68 2br5B1 LYS 65 H -0.18 0.03 -0.19 -0.55 8.42 7.52 2br5B1 LYS 65 HA -0.11 0.08 0.79 -0.75 4.32 4.33 2br5B1 LYS 65 HB2 -0.51 0.02 0.04 -0.04 1.87 1.38 2br5B1 LYS 65 HB3 -0.24 -0.02 -0.07 -0.04 1.79 1.42 2br5B1 LYS 65 HG2 -0.07 0.05 -0.10 -0.04 1.46 1.30 2br5B1 LYS 65 HG3 -0.18 -0.09 -0.05 -0.04 1.46 1.10 2br5B1 LYS 65 HD2 -0.43 0.04 -0.08 -0.04 1.69 1.17 2br5B1 LYS 65 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 2br5B1 LYS 65 HE2 -0.06 -0.04 -0.07 -0.04 2.99 2.78 2br5B1 LYS 65 HE3 -0.09 0.04 -0.10 -0.04 2.99 2.81 2br5B1 ASP 66 H -0.14 0.06 0.13 -0.55 8.40 7.90 2br5B1 ASP 66 HA -0.70 0.23 0.34 -0.75 4.63 3.74 2br5B1 ASP 66 HB2 -0.37 0.06 0.18 -0.04 2.71 2.54 2br5B1 ASP 66 HB3 0.04 0.15 0.08 -0.04 2.70 2.93 2br5B1 PRO 67 HA -0.31 0.11 0.23 -0.51 4.44 3.96 2br5B1 PRO 67 HB2 -0.15 0.07 0.00 -0.04 2.28 2.17 2br5B1 PRO 67 HB3 -0.23 0.10 0.12 -0.04 2.02 1.96 2br5B1 PRO 67 HG2 -0.19 -0.03 0.11 -0.04 2.03 1.88 2br5B1 PRO 67 HG3 -0.21 0.12 0.09 -0.04 2.03 2.00 2br5B1 PRO 67 HD2 -0.74 0.09 0.22 -0.04 3.68 3.21 2br5B1 PRO 67 HD3 -1.66 0.20 0.20 -0.04 3.65 2.36 2br5B1 ASP 68 H -0.16 0.09 -0.20 -0.55 8.40 7.57 2br5B1 ASP 68 HA -0.07 0.17 0.53 -0.75 4.63 4.51 2br5B1 ASP 68 HB2 -0.07 -0.15 0.16 -0.04 2.71 2.61 2br5B1 ASP 68 HB3 -0.04 0.17 0.14 -0.04 2.70 2.92 2br5B1 THR 69 H -0.11 0.07 -0.07 -0.55 8.28 7.61 2br5B1 THR 69 HA -0.07 0.02 0.49 -0.75 4.39 4.08 2br5B1 THR 69 HB -0.14 0.25 0.01 -0.04 4.32 4.40 2br5B1 THR 69 HG23 0.13 0.01 -0.12 -0.04 1.22 1.21 2br5B1 GLN 70 H -0.22 0.38 -0.38 -0.55 8.47 7.71 2br5B1 GLN 70 HA -0.14 0.01 0.27 -0.75 4.36 3.75 2br5B1 GLN 70 HB2 -0.22 0.14 0.06 -0.04 2.15 2.10 2br5B1 GLN 70 HB3 -0.10 0.02 -0.03 -0.04 2.02 1.86 2br5B1 GLN 70 HG2 -1.72 -0.04 -0.09 -0.04 2.40 0.51 2br5B1 GLN 70 HG3 -0.65 0.04 -0.25 -0.04 2.39 1.48 2br5B1 GLN 70 HE21 -0.43 -0.05 -0.08 -0.04 6.97 6.37 2br5B1 GLN 70 HE22 -0.52 0.16 -0.34 -0.04 7.69 6.95 2br5B1 ALA 71 H -0.03 0.37 -0.30 -0.55 8.40 7.90 2br5B1 ALA 71 HA 0.05 0.05 0.42 -0.75 4.34 4.11 2br5B1 ALA 71 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 2br5B1 VAL 72 H -0.01 0.36 -0.16 -0.55 8.24 7.88 2br5B1 VAL 72 HA 0.00 0.07 0.54 -0.75 4.13 3.99 2br5B1 VAL 72 HB -0.19 0.05 0.17 -0.04 2.12 2.11 2br5B1 VAL 72 HG13 -0.25 -0.01 -0.09 -0.04 0.97 0.58 2br5B1 VAL 72 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 2br5B1 TYR 73 H 0.04 0.58 -0.01 -0.55 8.29 8.34 2br5B1 TYR 73 HA -0.02 -0.01 0.32 -0.75 4.56 4.10 2br5B1 TYR 73 HB2 0.46 0.08 0.05 -0.04 3.06 3.61 2br5B1 TYR 73 HB3 0.36 0.03 -0.04 -0.04 2.98 3.28 2br5B1 TYR 73 HD2 0.08 0.04 -0.09 -0.04 7.15 7.14 2br5B1 TYR 73 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 2br5B1 HIS 74 H 0.29 0.31 -0.62 -0.55 8.41 7.85 2br5B1 HIS 74 HA 0.01 0.06 0.42 -0.75 4.63 4.37 2br5B1 HIS 74 HB2 0.11 0.05 0.08 -0.04 3.26 3.46 2br5B1 HIS 74 HB3 0.06 0.13 0.17 -0.04 3.20 3.52 2br5B1 HIS 74 HD2 -0.03 -0.02 -0.02 -0.04 6.97 6.85 2br5B1 HIS 74 HE1 -0.39 0.00 -0.06 -0.04 7.75 7.26 2br5B1 ASP 75 H 0.20 0.51 -0.00 -0.55 8.40 8.56 2br5B1 ASP 75 HA 0.34 0.04 0.53 -0.75 4.63 4.78 2br5B1 ASP 75 HB2 0.10 0.12 0.25 -0.04 2.71 3.14 2br5B1 ASP 75 HB3 0.32 -0.06 0.00 -0.04 2.70 2.93 2br5B1 MET 76 H -0.17 0.57 -0.15 -0.55 8.47 8.17 2br5B1 MET 76 HA -0.26 0.01 0.38 -0.75 4.52 3.90 2br5B1 MET 76 HB2 -0.86 0.01 0.01 -0.04 2.15 1.26 2br5B1 MET 76 HB3 -0.25 0.07 0.04 -0.04 2.03 1.85 2br5B1 MET 76 HG2 -0.44 0.04 -0.12 -0.04 2.63 2.07 2br5B1 MET 76 HG3 -0.82 -0.03 -0.01 -0.04 2.56 1.66 2br5B1 MET 76 HE3 -0.59 -0.02 -0.11 -0.04 2.10 1.33 2br5B1 LEU 77 H -0.02 0.46 -0.28 -0.55 8.37 7.99 2br5B1 LEU 77 HA -0.04 0.01 0.46 -0.75 4.35 4.03 2br5B1 LEU 77 HB2 -0.08 0.14 0.19 -0.04 1.64 1.86 2br5B1 LEU 77 HB3 -0.06 0.03 -0.07 -0.04 1.64 1.49 2br5B1 LEU 77 HG -0.06 0.02 -0.01 -0.04 1.64 1.55 2br5B1 LEU 77 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 2br5B1 LEU 77 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.61 2br5B1 TRP 78 H 0.17 0.36 -0.28 -0.55 7.97 7.68 2br5B1 TRP 78 HA -0.08 0.07 0.34 -0.75 4.62 4.20 2br5B1 TRP 78 HB2 -0.13 0.06 0.14 -0.04 3.23 3.25 2br5B1 TRP 78 HB3 0.03 0.02 0.18 -0.04 3.23 3.42 2br5B1 TRP 78 HD1 0.07 -0.04 -0.05 -0.04 7.22 7.15 2br5B1 TRP 78 HE1 0.04 -0.05 -0.02 -0.04 10.20 10.12 2br5B1 TRP 78 HE3 -0.10 0.01 0.02 -0.04 7.59 7.48 2br5B1 TRP 78 HZ2 0.02 -0.05 0.00 -0.04 7.44 7.37 2br5B1 TRP 78 HZ3 -0.03 0.06 0.08 -0.04 7.13 7.20 2br5B1 TRP 78 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 2br5B1 GLU 79 H 0.16 0.41 -0.15 -0.55 8.60 8.47 2br5B1 GLU 79 HA -0.06 0.03 0.37 -0.75 4.29 3.87 2br5B1 GLU 79 HB2 0.20 -0.00 0.10 -0.04 2.09 2.34 2br5B1 GLU 79 HB3 0.15 -0.02 0.14 -0.04 1.99 2.22 2br5B1 GLU 79 HG2 0.08 0.07 -0.19 -0.04 2.34 2.25 2br5B1 GLU 79 HG3 0.10 -0.05 -0.01 -0.04 2.34 2.34 2br5B1 LEU 80 H 0.02 0.52 -0.02 -0.55 8.37 8.33 2br5B1 LEU 80 HA 0.04 0.02 0.34 -0.75 4.35 3.99 2br5B1 LEU 80 HB2 0.03 0.06 0.14 -0.04 1.64 1.83 2br5B1 LEU 80 HB3 0.01 -0.01 -0.10 -0.04 1.64 1.50 2br5B1 LEU 80 HG 0.31 -0.03 0.00 -0.04 1.64 1.88 2br5B1 LEU 80 HD13 0.11 -0.04 -0.17 -0.04 0.93 0.79 2br5B1 LEU 80 HD23 0.11 0.02 0.01 -0.04 0.89 0.98 2br5B1 ARG 81 H -0.06 0.40 -0.29 -0.55 8.46 7.96 2br5B1 ARG 81 HA -0.07 0.09 0.29 -0.75 4.34 3.90 2br5B1 ARG 81 HB2 -0.09 0.09 0.06 -0.04 1.90 1.92 2br5B1 ARG 81 HB3 -0.09 -0.09 0.10 -0.04 1.80 1.69 2br5B1 ARG 81 HG2 -0.21 -0.02 0.01 -0.04 1.67 1.40 2br5B1 ARG 81 HG3 -0.24 0.20 -0.21 -0.04 1.67 1.38 2br5B1 ARG 81 HD2 -0.40 -0.01 0.00 -0.04 3.22 2.78 2br5B1 ARG 81 HD3 -0.18 -0.05 -0.04 -0.04 3.22 2.91 2br5B1 PRO 82 HA -0.01 0.03 0.17 -0.51 4.44 4.12 2br5B1 PRO 82 HB2 -0.07 0.06 -0.23 -0.04 2.28 2.00 2br5B1 PRO 82 HB3 -0.03 -0.08 -0.14 -0.04 2.02 1.72 2br5B1 PRO 82 HG2 -0.08 0.03 -0.08 -0.04 2.03 1.86 2br5B1 PRO 82 HG3 -0.08 -0.06 -0.07 -0.04 2.03 1.78 2br5B1 PRO 82 HD2 -0.05 0.15 0.13 -0.04 3.68 3.87 2br5B1 PRO 82 HD3 -0.04 0.05 0.01 -0.04 3.65 3.62 2br5B1 ARG 83 H -0.01 0.36 0.07 -0.55 8.46 8.33 2br5B1 ARG 83 HA -0.02 0.23 0.69 -0.75 4.34 4.48 2br5B1 ARG 83 HB2 0.02 0.05 -0.45 -0.04 1.90 1.48 2br5B1 ARG 83 HB3 0.00 -0.15 -0.37 -0.04 1.80 1.24 2br5B1 ARG 83 HG2 0.02 -0.10 0.04 -0.04 1.67 1.60 2br5B1 ARG 83 HG3 0.00 0.02 0.13 -0.04 1.67 1.78 2br5B1 ARG 83 HD2 -0.01 0.07 -0.03 -0.04 3.22 3.20 2br5B1 ARG 83 HD3 0.00 0.10 -0.03 -0.04 3.22 3.25 2br5B1 THR 84 H -0.05 0.36 0.16 -0.55 8.28 8.19 2br5B1 THR 84 HA -0.06 0.24 0.86 -0.75 4.39 4.67 2br5B1 THR 84 HB -0.09 -0.06 0.04 -0.04 4.32 4.17 2br5B1 THR 84 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 2br5B1 ILE 85 H -0.12 0.75 0.33 -0.55 8.25 8.67 2br5B1 ILE 85 HA -0.21 0.19 0.91 -0.75 4.18 4.32 2br5B1 ILE 85 HB -0.30 0.00 0.06 -0.04 1.89 1.61 2br5B1 ILE 85 HG12 -0.41 -0.05 0.01 -0.04 1.49 1.01 2br5B1 ILE 85 HG13 -0.22 0.06 -0.45 -0.04 1.21 0.56 2br5B1 ILE 85 HG23 -0.88 -0.04 -0.20 -0.04 0.93 -0.23 2br5B1 ILE 85 HD13 -0.42 0.00 -0.13 -0.04 0.88 0.29 2br5B1 VAL 86 H -0.23 0.76 0.34 -0.55 8.24 8.56 2br5B1 VAL 86 HA -0.18 0.30 1.18 -0.75 4.13 4.67 2br5B1 VAL 86 HB -0.53 -0.14 0.23 -0.04 2.12 1.64 2br5B1 VAL 86 HG13 -0.34 -0.01 -0.18 -0.04 0.97 0.40 2br5B1 VAL 86 HG23 0.05 0.02 -0.19 -0.04 0.95 0.78 2br5B1 GLU 87 H -0.18 0.40 0.20 -0.55 8.60 8.48 2br5B1 GLU 87 HA -0.22 0.10 0.94 -0.75 4.29 4.35 2br5B1 GLU 87 HB2 -0.06 0.02 0.05 -0.04 2.09 2.06 2br5B1 GLU 87 HB3 -0.04 0.01 -0.21 -0.04 1.99 1.71 2br5B1 GLU 87 HG2 -0.04 0.03 -0.12 -0.04 2.34 2.17 2br5B1 GLU 87 HG3 0.09 -0.12 -0.13 -0.04 2.34 2.14 2br5B1 LEU 88 H -0.19 0.43 0.32 -0.55 8.37 8.39 2br5B1 LEU 88 HA -0.04 0.12 0.88 -0.75 4.35 4.55 2br5B1 LEU 88 HB2 -0.21 0.34 0.29 -0.04 1.64 2.02 2br5B1 LEU 88 HB3 -0.03 -0.30 0.24 -0.04 1.64 1.50 2br5B1 LEU 88 HG 0.07 0.12 -0.08 -0.04 1.64 1.72 2br5B1 LEU 88 HD13 0.28 -0.02 -0.06 -0.04 0.93 1.10 2br5B1 LEU 88 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.96 2br5B1 GLY 89 H 0.01 0.61 0.19 -0.55 8.43 8.70 2br5B1 GLY 89 HA2 0.04 -0.11 0.49 -0.51 4.01 3.92 2br5B1 GLY 89 HA3 0.00 0.16 0.73 -0.51 4.01 4.40 2br5B1 VAL 90 H 0.06 0.06 0.13 -0.55 8.24 7.94 2br5B1 VAL 90 HA 0.05 0.14 0.60 -0.75 4.13 4.17 2br5B1 VAL 90 HB 0.05 0.02 -0.07 -0.04 2.12 2.08 2br5B1 VAL 90 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.70 2br5B1 VAL 90 HG23 0.01 0.08 -0.21 -0.04 0.95 0.78 2br5B1 TYR 91 H 0.15 -0.01 0.04 -0.55 8.29 7.92 2br5B1 TYR 91 HA 0.04 0.08 0.33 -0.75 4.56 4.25 2br5B1 TYR 91 HB2 0.04 0.03 -0.11 -0.04 3.06 2.98 2br5B1 TYR 91 HB3 0.03 -0.03 0.16 -0.04 2.98 3.10 2br5B1 TYR 91 HD2 0.05 -0.09 0.02 -0.04 7.15 7.09 2br5B1 TYR 91 HE2 0.08 0.07 -0.06 -0.04 6.85 6.89 2br5B1 ASN 92 H 0.03 0.13 0.33 -0.55 8.53 8.48 2br5B1 ASN 92 HA -0.24 0.42 0.39 -0.75 4.76 4.58 2br5B1 ASN 92 HB2 -0.22 0.19 0.17 -0.04 2.88 2.98 2br5B1 ASN 92 HB3 -0.78 0.01 0.11 -0.04 2.79 2.09 2br5B1 ASN 92 HD21 0.03 0.50 0.14 -0.04 7.03 7.66 2br5B1 ASN 92 HD22 -0.03 0.02 0.10 -0.04 7.74 7.79 2br5B1 GLY 93 H 0.04 0.33 0.08 -0.55 8.43 8.33 2br5B1 GLY 93 HA2 0.03 -0.01 0.22 -0.51 4.01 3.75 2br5B1 GLY 93 HA3 0.02 0.17 0.61 -0.51 4.01 4.30 2br5B1 GLY 94 H 0.04 0.09 -0.02 -0.55 8.43 8.00 2br5B1 GLY 94 HA2 0.11 0.11 0.25 -0.51 4.01 3.98 2br5B1 GLY 94 HA3 0.05 0.47 0.38 -0.51 4.01 4.40 2br5B1 SER 95 H 0.02 0.08 -0.01 -0.55 8.46 8.00 2br5B1 SER 95 HA -0.06 0.12 0.36 -0.75 4.49 4.14 2br5B1 SER 95 HB2 -0.16 0.06 0.03 -0.04 3.95 3.84 2br5B1 SER 95 HB3 -0.11 -0.08 0.08 -0.04 3.93 3.79 2br5B1 LEU 96 H 0.08 0.03 -0.25 -0.55 8.37 7.67 2br5B1 LEU 96 HA 0.15 0.05 0.46 -0.75 4.35 4.26 2br5B1 LEU 96 HB2 0.05 0.03 0.05 -0.04 1.64 1.73 2br5B1 LEU 96 HB3 0.04 0.13 -0.14 -0.04 1.64 1.63 2br5B1 LEU 96 HG 0.01 0.06 -0.12 -0.04 1.64 1.54 2br5B1 LEU 96 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.83 2br5B1 LEU 96 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2br5B1 ALA 97 H 0.09 0.49 -0.12 -0.55 8.40 8.32 2br5B1 ALA 97 HA 0.09 0.11 0.42 -0.75 4.34 4.21 2br5B1 ALA 97 HB3 0.22 0.03 0.09 -0.04 1.41 1.71 2br5B1 TRP 98 H 0.05 0.44 -0.13 -0.55 7.97 7.78 2br5B1 TRP 98 HA -1.10 0.02 0.37 -0.75 4.62 3.15 2br5B1 TRP 98 HB2 -0.80 0.04 0.04 -0.04 3.23 2.47 2br5B1 TRP 98 HB3 -0.65 0.02 0.16 -0.04 3.23 2.72 2br5B1 TRP 98 HD1 -3.10 -0.01 0.01 -0.04 7.22 4.08 2br5B1 TRP 98 HE1 -0.72 0.01 -0.04 -0.04 10.20 9.41 2br5B1 TRP 98 HE3 -1.46 0.03 -0.09 -0.04 7.59 6.03 2br5B1 TRP 98 HZ2 -0.21 0.05 -0.05 -0.04 7.44 7.20 2br5B1 TRP 98 HZ3 -1.08 -0.04 -0.11 -0.04 7.13 5.87 2br5B1 TRP 98 HH2 -0.08 0.03 -0.03 -0.04 7.19 7.06 2br5B1 PHE 99 H -0.07 0.64 -0.12 -0.55 8.34 8.24 2br5B1 PHE 99 HA -0.69 0.00 0.34 -0.75 4.62 3.51 2br5B1 PHE 99 HB2 -0.14 0.09 0.12 -0.04 3.15 3.18 2br5B1 PHE 99 HB3 -0.20 0.02 -0.11 -0.04 3.06 2.73 2br5B1 PHE 99 HD2 -0.24 0.03 -0.12 -0.04 7.28 6.91 2br5B1 PHE 99 HE2 -0.23 -0.04 -0.10 -0.04 7.38 6.97 2br5B1 PHE 99 HZ -1.31 -0.06 -0.10 -0.04 7.32 5.81 2br5B1 ARG 100 H -0.02 0.44 -0.26 -0.55 8.46 8.08 2br5B1 ARG 100 HA -0.04 0.09 0.42 -0.75 4.34 4.06 2br5B1 ARG 100 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 2br5B1 ARG 100 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 2br5B1 ARG 100 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.68 2br5B1 ARG 100 HG3 0.00 0.19 -0.04 -0.04 1.67 1.78 2br5B1 ARG 100 HD2 0.01 -0.09 -0.31 -0.04 3.22 2.78 2br5B1 ARG 100 HD3 0.01 -0.02 -0.15 -0.04 3.22 3.02 2br5B1 ASP 101 H -0.06 0.61 -0.09 -0.55 8.40 8.31 2br5B1 ASP 101 HA 0.04 0.03 0.41 -0.75 4.63 4.35 2br5B1 ASP 101 HB2 0.15 0.09 0.18 -0.04 2.71 3.09 2br5B1 ASP 101 HB3 0.30 -0.07 0.02 -0.04 2.70 2.91 2br5B1 LEU 102 H -0.45 0.59 -0.10 -0.55 8.37 7.86 2br5B1 LEU 102 HA -0.20 -0.02 0.36 -0.75 4.35 3.74 2br5B1 LEU 102 HB2 -1.08 0.27 0.14 -0.04 1.64 0.93 2br5B1 LEU 102 HB3 -0.56 0.02 -0.08 -0.04 1.64 0.98 2br5B1 LEU 102 HG -0.37 -0.05 0.01 -0.04 1.64 1.19 2br5B1 LEU 102 HD13 -1.04 -0.02 -0.05 -0.04 0.93 -0.22 2br5B1 LEU 102 HD23 -0.22 -0.01 0.01 -0.04 0.89 0.63 2br5B1 THR 103 H -0.17 0.45 -0.28 -0.55 8.28 7.73 2br5B1 THR 103 HA -0.08 0.03 0.48 -0.75 4.39 4.07 2br5B1 THR 103 HB -0.06 0.08 0.02 -0.04 4.32 4.32 2br5B1 THR 103 HG23 -0.09 0.02 -0.03 -0.04 1.22 1.08 2br5B1 LYS 104 H -0.05 0.48 -0.17 -0.55 8.42 8.13 2br5B1 LYS 104 HA -0.01 0.05 0.43 -0.75 4.32 4.03 2br5B1 LYS 104 HB2 -0.01 0.29 0.25 -0.04 1.87 2.36 2br5B1 LYS 104 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2br5B1 LYS 104 HG2 0.00 -0.04 0.06 -0.04 1.46 1.45 2br5B1 LYS 104 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 2br5B1 LYS 104 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2br5B1 LYS 104 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2br5B1 LYS 104 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 2br5B1 LYS 104 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2br5B1 ILE 105 H -0.02 0.36 -0.27 -0.55 8.25 7.76 2br5B1 ILE 105 HA 0.03 0.05 0.33 -0.75 4.18 3.83 2br5B1 ILE 105 HB 0.01 0.05 -0.01 -0.04 1.89 1.89 2br5B1 ILE 105 HG12 0.06 -0.09 -0.01 -0.04 1.49 1.40 2br5B1 ILE 105 HG13 0.02 0.29 0.11 -0.04 1.21 1.59 2br5B1 ILE 105 HG23 0.04 -0.03 0.03 -0.04 0.93 0.93 2br5B1 ILE 105 HD13 0.05 -0.05 -0.09 -0.04 0.88 0.75 2br5B1 MET 106 H 0.02 0.38 -0.19 -0.55 8.47 8.13 2br5B1 MET 106 HA 0.24 0.05 0.63 -0.75 4.52 4.68 2br5B1 MET 106 HB2 0.07 0.07 0.07 -0.04 2.15 2.32 2br5B1 MET 106 HB3 0.34 -0.01 0.10 -0.04 2.03 2.42 2br5B1 MET 106 HG2 0.15 -0.07 0.00 -0.04 2.63 2.67 2br5B1 MET 106 HG3 -0.01 0.13 0.07 -0.04 2.56 2.71 2br5B1 MET 106 HE3 -0.66 -0.04 0.00 -0.04 2.10 1.36 2br5B1 GLY 107 H 0.04 0.27 -0.69 -0.55 8.43 7.51 2br5B1 GLY 107 HA2 0.02 0.04 0.25 -0.51 4.01 3.80 2br5B1 GLY 107 HA3 0.03 -0.02 0.39 -0.51 4.01 3.90 2br5B1 ILE 108 H -0.00 0.64 -0.08 -0.55 8.25 8.26 2br5B1 ILE 108 HA -0.03 0.11 0.75 -0.75 4.18 4.25 2br5B1 ILE 108 HB -0.04 -0.07 0.05 -0.04 1.89 1.80 2br5B1 ILE 108 HG12 -0.08 0.04 -0.10 -0.04 1.49 1.31 2br5B1 ILE 108 HG13 -0.03 0.06 -0.36 -0.04 1.21 0.83 2br5B1 ILE 108 HG23 -0.04 -0.02 -0.42 -0.04 0.93 0.40 2br5B1 ILE 108 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2br5B1 ASP 109 H -0.02 0.18 0.04 -0.55 8.40 8.05 2br5B1 ASP 109 HA -0.01 0.06 0.54 -0.75 4.63 4.47 2br5B1 ASP 109 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.69 2br5B1 ASP 109 HB3 -0.01 0.01 0.20 -0.04 2.70 2.85 2br5B1 CYS 110 H -0.03 0.30 0.13 -0.55 8.50 8.35 2br5B1 CYS 110 HA -0.03 0.33 0.80 -0.75 4.58 4.92 2br5B1 CYS 110 HB2 -0.05 0.14 -0.26 -0.04 2.97 2.75 2br5B1 CYS 110 HB3 -0.05 -0.08 -0.04 -0.04 2.97 2.76 2br5B1 GLN 111 H -0.03 0.63 0.28 -0.55 8.47 8.81 2br5B1 GLN 111 HA -0.03 0.17 0.90 -0.75 4.36 4.65 2br5B1 GLN 111 HB2 -0.01 0.08 0.22 -0.04 2.15 2.40 2br5B1 GLN 111 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 2br5B1 GLN 111 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 2br5B1 GLN 111 HG3 -0.02 0.02 -0.05 -0.04 2.39 2.30 2br5B1 GLN 111 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.88 2br5B1 GLN 111 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 2br5B1 VAL 112 H -0.04 0.67 0.34 -0.55 8.24 8.65 2br5B1 VAL 112 HA -0.10 0.12 0.94 -0.75 4.13 4.33 2br5B1 VAL 112 HB -0.02 0.08 0.22 -0.04 2.12 2.35 2br5B1 VAL 112 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.81 2br5B1 VAL 112 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 2br5B1 ILE 113 H -0.10 0.69 0.43 -0.55 8.25 8.72 2br5B1 ILE 113 HA -0.08 0.23 1.09 -0.75 4.18 4.67 2br5B1 ILE 113 HB -0.04 0.03 0.14 -0.04 1.89 1.99 2br5B1 ILE 113 HG12 -0.03 -0.00 -0.09 -0.04 1.49 1.33 2br5B1 ILE 113 HG13 -0.04 0.01 -0.53 -0.04 1.21 0.61 2br5B1 ILE 113 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 2br5B1 ILE 113 HD13 0.04 0.01 -0.11 -0.04 0.88 0.77 2br5B1 GLY 114 H -0.08 0.65 0.36 -0.55 8.43 8.81 2br5B1 GLY 114 HA2 -0.05 0.21 0.98 -0.51 4.01 4.64 2br5B1 GLY 114 HA3 -0.03 -0.10 0.32 -0.51 4.01 3.69 2br5B1 ILE 115 H -0.02 0.54 0.33 -0.55 8.25 8.55 2br5B1 ILE 115 HA 0.05 0.34 0.98 -0.75 4.18 4.79 2br5B1 ILE 115 HB 0.04 -0.05 0.14 -0.04 1.89 1.98 2br5B1 ILE 115 HG12 0.10 0.07 -0.11 -0.04 1.49 1.51 2br5B1 ILE 115 HG13 0.09 -0.00 -0.43 -0.04 1.21 0.82 2br5B1 ILE 115 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 2br5B1 ILE 115 HD13 0.20 0.00 -0.16 -0.04 0.88 0.88 2br5B1 ASP 116 H 0.01 0.71 0.33 -0.55 8.40 8.91 2br5B1 ASP 116 HA 0.03 -0.03 0.58 -0.75 4.63 4.44 2br5B1 ASP 116 HB2 0.03 0.05 -0.36 -0.04 2.71 2.38 2br5B1 ASP 116 HB3 0.03 0.00 -0.23 -0.04 2.70 2.47 2br5B1 ARG 117 H 0.03 0.10 0.22 -0.55 8.46 8.25 2br5B1 ARG 117 HA 0.01 0.06 0.54 -0.75 4.34 4.20 2br5B1 ARG 117 HB2 0.04 -0.05 0.23 -0.04 1.90 2.08 2br5B1 ARG 117 HB3 0.03 0.06 -0.06 -0.04 1.80 1.80 2br5B1 ARG 117 HG2 0.02 0.02 0.08 -0.04 1.67 1.74 2br5B1 ARG 117 HG3 0.03 -0.08 0.15 -0.04 1.67 1.73 2br5B1 ARG 117 HD2 0.04 0.02 0.08 -0.04 3.22 3.32 2br5B1 ARG 117 HD3 0.03 0.05 0.04 -0.04 3.22 3.30 2br5B1 ASP 118 H 0.04 0.07 -0.29 -0.55 8.40 7.66 2br5B1 ASP 118 HA 0.03 0.16 0.68 -0.75 4.63 4.74 2br5B1 ASP 118 HB2 0.04 0.09 -0.24 -0.04 2.71 2.55 2br5B1 ASP 118 HB3 0.06 -0.02 0.10 -0.04 2.70 2.80 2br5B1 LEU 119 H 0.02 0.28 0.12 -0.55 8.37 8.24 2br5B1 LEU 119 HA 0.02 0.13 0.57 -0.75 4.35 4.31 2br5B1 LEU 119 HB2 0.01 0.06 0.00 -0.04 1.64 1.67 2br5B1 LEU 119 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 2br5B1 LEU 119 HG 0.02 -0.07 -0.20 -0.04 1.64 1.35 2br5B1 LEU 119 HD13 0.02 0.01 -0.26 -0.04 0.93 0.66 2br5B1 LEU 119 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 2br5B1 SER 120 H 0.02 0.01 -0.26 -0.55 8.46 7.68 2br5B1 SER 120 HA 0.01 0.15 0.42 -0.75 4.49 4.30 2br5B1 SER 120 HB2 0.02 0.07 0.07 -0.04 3.95 4.07 2br5B1 SER 120 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 2br5B1 ARG 121 H 0.01 0.06 -0.46 -0.55 8.46 7.52 2br5B1 ARG 121 HA -0.03 0.14 0.51 -0.75 4.34 4.20 2br5B1 ARG 121 HB2 0.03 -0.01 0.05 -0.04 1.90 1.92 2br5B1 ARG 121 HB3 -0.17 -0.01 -0.12 -0.04 1.80 1.46 2br5B1 ARG 121 HG2 0.04 0.00 -0.03 -0.04 1.67 1.65 2br5B1 ARG 121 HG3 0.02 0.05 -0.06 -0.04 1.67 1.64 2br5B1 ARG 121 HD2 0.08 -0.01 -0.08 -0.04 3.22 3.17 2br5B1 ARG 121 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.21 2br5B1 CYS 122 H -0.02 0.22 -0.36 -0.55 8.50 7.79 2br5B1 CYS 122 HA -0.05 -0.01 0.33 -0.75 4.58 4.09 2br5B1 CYS 122 HB2 -0.01 -0.07 0.05 -0.04 2.97 2.90 2br5B1 CYS 122 HB3 -0.01 0.07 -0.00 -0.04 2.97 2.98 2br5B1 GLN 123 H -0.03 0.45 0.30 -0.55 8.47 8.64 2br5B1 GLN 123 HA -0.03 0.14 0.52 -0.75 4.36 4.24 2br5B1 GLN 123 HB2 -0.04 0.05 0.16 -0.04 2.15 2.28 2br5B1 GLN 123 HB3 -0.03 -0.05 0.17 -0.04 2.02 2.07 2br5B1 GLN 123 HG2 -0.09 0.28 -0.09 -0.04 2.40 2.45 2br5B1 GLN 123 HG3 -0.09 0.01 -0.05 -0.04 2.39 2.21 2br5B1 GLN 123 HE21 -0.03 -0.07 -0.06 -0.04 6.97 6.76 2br5B1 GLN 123 HE22 -0.05 0.18 -0.21 -0.04 7.69 7.57 2br5B1 ILE 124 H -0.00 0.02 -0.08 -0.55 8.25 7.63 2br5B1 ILE 124 HA 0.02 0.13 0.42 -0.75 4.18 4.00 2br5B1 ILE 124 HB 0.01 -0.04 0.00 -0.04 1.89 1.82 2br5B1 ILE 124 HG12 0.04 0.04 -0.03 -0.04 1.49 1.49 2br5B1 ILE 124 HG13 0.01 -0.13 0.09 -0.04 1.21 1.15 2br5B1 ILE 124 HG23 0.03 0.05 -0.15 -0.04 0.93 0.82 2br5B1 ILE 124 HD13 0.04 0.05 0.03 -0.04 0.88 0.95 2br5B1 PRO 125 HA -0.00 0.06 0.44 -0.51 4.44 4.42 2br5B1 PRO 125 HB2 0.00 -0.14 0.08 -0.04 2.28 2.18 2br5B1 PRO 125 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 2br5B1 PRO 125 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 2br5B1 PRO 125 HG3 -0.00 0.09 0.14 -0.04 2.03 2.22 2br5B1 PRO 125 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 2br5B1 PRO 125 HD3 0.00 0.34 0.32 -0.04 3.65 4.28 2br5B1 ALA 126 H -0.00 0.16 0.18 -0.55 8.40 8.19 2br5B1 ALA 126 HA 0.00 0.16 0.35 -0.75 4.34 4.10 2br5B1 ALA 126 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2br5B1 SER 127 H 0.00 -0.01 -0.47 -0.55 8.46 7.44 2br5B1 SER 127 HA 0.00 0.16 0.62 -0.75 4.49 4.52 2br5B1 SER 127 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2br5B1 SER 127 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 2br5B1 ASP 128 H 0.01 0.43 -0.35 -0.55 8.40 7.94 2br5B1 ASP 128 HA 0.01 0.13 0.59 -0.75 4.63 4.61 2br5B1 ASP 128 HB2 0.01 -0.08 0.02 -0.04 2.71 2.61 2br5B1 ASP 128 HB3 0.02 0.08 0.12 -0.04 2.70 2.88 2br5B1 MET 129 H 0.01 0.18 -0.55 -0.55 8.47 7.57 2br5B1 MET 129 HA 0.01 0.16 0.42 -0.75 4.52 4.35 2br5B1 MET 129 HB2 0.00 0.04 -0.21 -0.04 2.15 1.95 2br5B1 MET 129 HB3 0.00 0.04 -0.08 -0.04 2.03 1.96 2br5B1 MET 129 HG2 -0.01 -0.02 -0.03 -0.04 2.63 2.53 2br5B1 MET 129 HG3 -0.01 0.03 0.06 -0.04 2.56 2.60 2br5B1 MET 129 HE3 -0.02 -0.03 -0.13 -0.04 2.10 1.88 2br5B1 GLU 130 H 0.01 0.06 -0.12 -0.55 8.60 8.00 2br5B1 GLU 130 HA 0.00 0.02 0.45 -0.75 4.29 4.00 2br5B1 GLU 130 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2br5B1 GLU 130 HB3 0.01 0.05 -0.03 -0.04 1.99 1.99 2br5B1 GLU 130 HG2 0.00 -0.06 0.10 -0.04 2.34 2.33 2br5B1 GLU 130 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 2br5B1 ASN 131 H -0.00 0.08 0.19 -0.55 8.53 8.25 2br5B1 ASN 131 HA -0.01 -0.02 0.38 -0.75 4.76 4.36 2br5B1 ASN 131 HB2 -0.01 0.08 -0.26 -0.04 2.88 2.66 2br5B1 ASN 131 HB3 -0.02 0.06 0.36 -0.04 2.79 3.16 2br5B1 ASN 131 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2br5B1 ASN 131 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2br5B1 ILE 132 H -0.01 0.33 -0.26 -0.55 8.25 7.76 2br5B1 ILE 132 HA -0.03 0.31 1.03 -0.75 4.18 4.74 2br5B1 ILE 132 HB -0.01 0.08 -0.03 -0.04 1.89 1.89 2br5B1 ILE 132 HG12 0.00 -0.04 -0.11 -0.04 1.49 1.30 2br5B1 ILE 132 HG13 0.00 0.21 -0.50 -0.04 1.21 0.88 2br5B1 ILE 132 HG23 -0.02 -0.05 -0.14 -0.04 0.93 0.67 2br5B1 ILE 132 HD13 0.03 -0.05 -0.11 -0.04 0.88 0.70 2br5B1 THR 133 H -0.07 0.48 0.33 -0.55 8.28 8.48 2br5B1 THR 133 HA -0.10 0.11 0.85 -0.75 4.39 4.50 2br5B1 THR 133 HB -0.15 -0.03 0.09 -0.04 4.32 4.19 2br5B1 THR 133 HG23 -0.27 0.02 -0.04 -0.04 1.22 0.88 2br5B1 LEU 134 H -0.13 0.17 0.16 -0.55 8.37 8.02 2br5B1 LEU 134 HA -0.11 0.24 0.92 -0.75 4.35 4.64 2br5B1 LEU 134 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 2br5B1 LEU 134 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.44 2br5B1 LEU 134 HG -0.02 -0.07 -0.05 -0.04 1.64 1.45 2br5B1 LEU 134 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.70 2br5B1 LEU 134 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 2br5B1 HIS 135 H 0.00 0.35 0.25 -0.55 8.41 8.47 2br5B1 HIS 135 HA -0.01 0.12 0.78 -0.75 4.63 4.76 2br5B1 HIS 135 HB2 -0.03 -0.02 0.08 -0.04 3.26 3.26 2br5B1 HIS 135 HB3 -0.04 0.04 -0.05 -0.04 3.20 3.11 2br5B1 HIS 135 HD2 0.02 -0.02 -0.17 -0.04 6.97 6.76 2br5B1 HIS 135 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2br5B1 GLN 136 H 0.08 0.15 0.12 -0.55 8.47 8.28 2br5B1 GLN 136 HA 0.02 0.34 0.93 -0.75 4.36 4.90 2br5B1 GLN 136 HB2 0.03 -0.02 0.13 -0.04 2.15 2.24 2br5B1 GLN 136 HB3 0.01 0.01 0.00 -0.04 2.02 2.01 2br5B1 GLN 136 HG2 0.02 0.17 -0.23 -0.04 2.40 2.31 2br5B1 GLN 136 HG3 0.02 -0.14 -0.05 -0.04 2.39 2.18 2br5B1 GLN 136 HE21 0.01 -0.03 0.06 -0.04 6.97 6.97 2br5B1 GLN 136 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 2br5B1 GLY 137 H -0.02 0.42 0.24 -0.55 8.43 8.53 2br5B1 GLY 137 HA2 -0.07 -0.00 0.49 -0.51 4.01 3.92 2br5B1 GLY 137 HA3 -0.13 0.13 0.14 -0.51 4.01 3.65 2br5B1 ASP 138 H -0.09 0.20 0.14 -0.55 8.40 8.11 2br5B1 ASP 138 HA -0.02 0.09 0.87 -0.75 4.63 4.82 2br5B1 ASP 138 HB2 -0.03 0.07 0.11 -0.04 2.71 2.83 2br5B1 ASP 138 HB3 -0.03 -0.05 0.04 -0.04 2.70 2.63 2br5B1 CYS 139 H 0.03 0.14 0.09 -0.55 8.50 8.22 2br5B1 CYS 139 HA 0.12 0.15 0.36 -0.75 4.58 4.45 2br5B1 CYS 139 HB2 0.12 -0.07 -0.04 -0.04 2.97 2.93 2br5B1 CYS 139 HB3 0.22 0.19 -0.02 -0.04 2.97 3.32 2br5B1 SER 140 H 0.04 -0.01 -0.27 -0.55 8.46 7.67 2br5B1 SER 140 HA 0.07 0.02 0.22 -0.75 4.49 4.05 2br5B1 SER 140 HB2 0.03 0.06 -0.01 -0.04 3.95 3.99 2br5B1 SER 140 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 2br5B1 ASP 141 H -0.02 0.31 -0.53 -0.55 8.40 7.62 2br5B1 ASP 141 HA 0.01 0.17 0.80 -0.75 4.63 4.85 2br5B1 ASP 141 HB2 -0.02 0.09 0.05 -0.04 2.71 2.79 2br5B1 ASP 141 HB3 -0.03 -0.05 -0.07 -0.04 2.70 2.52 2br5B1 LEU 142 H -0.00 0.20 0.10 -0.55 8.37 8.12 2br5B1 LEU 142 HA 0.07 0.14 0.06 -0.75 4.35 3.86 2br5B1 LEU 142 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 2br5B1 LEU 142 HB3 -0.07 0.04 0.06 -0.04 1.64 1.63 2br5B1 LEU 142 HG 0.07 -0.02 0.01 -0.04 1.64 1.66 2br5B1 LEU 142 HD13 0.20 0.03 -0.03 -0.04 0.93 1.09 2br5B1 LEU 142 HD23 0.09 0.01 -0.17 -0.04 0.89 0.77 2br5B1 THR 143 H -0.15 0.09 -0.37 -0.55 8.28 7.30 2br5B1 THR 143 HA -0.26 0.06 0.37 -0.75 4.39 3.81 2br5B1 THR 143 HB -0.60 0.06 0.05 -0.04 4.32 3.80 2br5B1 THR 143 HG23 -0.09 0.01 0.01 -0.04 1.22 1.10 2br5B1 THR 144 H -0.38 0.35 -0.23 -0.55 8.28 7.47 2br5B1 THR 144 HA -0.39 0.07 0.44 -0.75 4.39 3.76 2br5B1 THR 144 HB -0.87 0.08 -0.07 -0.04 4.32 3.43 2br5B1 THR 144 HG23 -0.66 -0.00 -0.33 -0.04 1.22 0.19 2br5B1 PHE 145 H -0.49 0.51 -0.30 -0.55 8.34 7.50 2br5B1 PHE 145 HA -0.29 0.16 0.73 -0.75 4.62 4.47 2br5B1 PHE 145 HB2 -1.46 0.06 0.00 -0.04 3.15 1.71 2br5B1 PHE 145 HB3 -1.81 0.05 -0.03 -0.04 3.06 1.22 2br5B1 PHE 145 HD2 -0.29 0.05 -0.08 -0.04 7.28 6.91 2br5B1 PHE 145 HE2 0.01 0.03 -0.12 -0.04 7.38 7.26 2br5B1 PHE 145 HZ 0.05 -0.11 -0.12 -0.04 7.32 7.10 2br5B1 GLU 146 H -0.21 0.15 0.04 -0.55 8.60 8.03 2br5B1 GLU 146 HA 0.26 0.13 0.52 -0.75 4.29 4.45 2br5B1 GLU 146 HB2 -0.08 -0.12 0.15 -0.04 2.09 2.00 2br5B1 GLU 146 HB3 0.08 0.03 -0.05 -0.04 1.99 2.00 2br5B1 GLU 146 HG2 0.10 -0.00 -0.01 -0.04 2.34 2.38 2br5B1 GLU 146 HG3 0.29 0.07 -0.00 -0.04 2.34 2.66 2br5B1 HIS 147 H -0.10 0.34 -0.15 -0.55 8.41 7.95 2br5B1 HIS 147 HA -0.02 -0.03 0.24 -0.75 4.63 4.07 2br5B1 HIS 147 HB2 -0.15 0.08 0.03 -0.04 3.26 3.18 2br5B1 HIS 147 HB3 -0.12 -0.04 -0.07 -0.04 3.20 2.93 2br5B1 HIS 147 HD2 -0.03 -0.01 -0.05 -0.04 6.97 6.84 2br5B1 HIS 147 HE1 -0.06 -0.06 -0.04 -0.04 7.75 7.55 2br5B1 LEU 148 H 0.03 0.08 -0.42 -0.55 8.37 7.51 2br5B1 LEU 148 HA 0.02 0.05 0.54 -0.75 4.35 4.20 2br5B1 LEU 148 HB2 0.14 0.01 -0.01 -0.04 1.64 1.74 2br5B1 LEU 148 HB3 -0.13 -0.05 0.00 -0.04 1.64 1.42 2br5B1 LEU 148 HG 0.00 0.00 0.03 -0.04 1.64 1.64 2br5B1 LEU 148 HD13 0.28 0.00 -0.15 -0.04 0.93 1.02 2br5B1 LEU 148 HD23 0.08 -0.04 -0.07 -0.04 0.89 0.81 2br5B1 ARG 149 H 0.12 0.12 0.08 -0.55 8.46 8.23 2br5B1 ARG 149 HA 0.17 0.23 0.78 -0.75 4.34 4.76 2br5B1 ARG 149 HB2 0.09 0.05 -0.34 -0.04 1.90 1.66 2br5B1 ARG 149 HB3 0.08 -0.09 0.02 -0.04 1.80 1.77 2br5B1 ARG 149 HG2 0.11 0.19 -0.09 -0.04 1.67 1.84 2br5B1 ARG 149 HG3 0.08 -0.09 0.01 -0.04 1.67 1.63 2br5B1 ARG 149 HD2 0.10 -0.16 0.12 -0.04 3.22 3.24 2br5B1 ARG 149 HD3 0.15 0.09 0.16 -0.04 3.22 3.58 2br5B1 GLU 150 H 0.09 0.09 0.08 -0.55 8.60 8.32 2br5B1 GLU 150 HA 0.12 0.02 0.23 -0.75 4.29 3.90 2br5B1 GLU 150 HB2 0.07 -0.05 0.13 -0.04 2.09 2.19 2br5B1 GLU 150 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 2br5B1 GLU 150 HG2 0.08 0.06 0.05 -0.04 2.34 2.49 2br5B1 GLU 150 HG3 0.06 -0.03 0.06 -0.04 2.34 2.39 2br5B1 MET 151 H 0.13 0.12 -0.03 -0.55 8.47 8.14 2br5B1 MET 151 HA 0.05 0.11 0.85 -0.75 4.52 4.78 2br5B1 MET 151 HB2 -0.05 0.02 -0.06 -0.04 2.15 2.02 2br5B1 MET 151 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 2br5B1 MET 151 HG2 0.13 0.26 -0.25 -0.04 2.63 2.73 2br5B1 MET 151 HG3 0.16 -0.03 -0.11 -0.04 2.56 2.53 2br5B1 MET 151 HE3 0.33 -0.01 -0.15 -0.04 2.10 2.23 2br5B1 ALA 152 H 0.03 0.12 0.08 -0.55 8.40 8.08 2br5B1 ALA 152 HA 0.18 0.06 0.58 -0.75 4.34 4.41 2br5B1 ALA 152 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 2br5B1 HIS 153 H 0.21 0.18 0.19 -0.55 8.41 8.45 2br5B1 HIS 153 HA 0.03 0.14 0.51 -0.75 4.63 4.55 2br5B1 HIS 153 HB2 0.01 0.01 0.03 -0.04 3.26 3.28 2br5B1 HIS 153 HB3 0.02 -0.05 0.08 -0.04 3.20 3.21 2br5B1 HIS 153 HD2 0.03 -0.06 -0.12 -0.04 6.97 6.77 2br5B1 HIS 153 HE1 0.01 0.49 0.05 -0.04 7.75 8.27 2br5B1 PRO 154 HA 0.15 0.06 0.37 -0.51 4.44 4.52 2br5B1 PRO 154 HB2 0.05 -0.00 -0.14 -0.04 2.28 2.14 2br5B1 PRO 154 HB3 0.09 0.04 0.02 -0.04 2.02 2.14 2br5B1 PRO 154 HG2 0.04 0.29 0.07 -0.04 2.03 2.39 2br5B1 PRO 154 HG3 0.06 -0.01 0.06 -0.04 2.03 2.10 2br5B1 PRO 154 HD2 0.02 0.22 0.29 -0.04 3.68 4.17 2br5B1 PRO 154 HD3 0.04 0.13 0.38 -0.04 3.65 4.16 2br5B1 LEU 155 H 0.08 0.23 0.18 -0.55 8.37 8.31 2br5B1 LEU 155 HA -0.04 0.33 0.96 -0.75 4.35 4.85 2br5B1 LEU 155 HB2 -0.33 0.16 -0.17 -0.04 1.64 1.26 2br5B1 LEU 155 HB3 -0.04 -0.09 0.08 -0.04 1.64 1.55 2br5B1 LEU 155 HG -0.01 0.04 -0.20 -0.04 1.64 1.43 2br5B1 LEU 155 HD13 -0.13 0.04 -0.18 -0.04 0.93 0.61 2br5B1 LEU 155 HD23 0.18 -0.04 -0.38 -0.04 0.89 0.60 2br5B1 ILE 156 H -0.04 0.63 0.35 -0.55 8.25 8.64 2br5B1 ILE 156 HA 0.14 0.12 1.01 -0.75 4.18 4.69 2br5B1 ILE 156 HB -0.17 -0.01 0.20 -0.04 1.89 1.87 2br5B1 ILE 156 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 2br5B1 ILE 156 HG13 0.00 -0.02 -0.19 -0.04 1.21 0.97 2br5B1 ILE 156 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.68 2br5B1 ILE 156 HD13 -0.10 0.02 -0.10 -0.04 0.88 0.66 2br5B1 PHE 157 H 0.19 0.60 0.16 -0.55 8.34 8.74 2br5B1 PHE 157 HA -0.10 0.14 0.90 -0.75 4.62 4.80 2br5B1 PHE 157 HB2 0.05 0.06 0.01 -0.04 3.15 3.22 2br5B1 PHE 157 HB3 -0.12 -0.04 0.20 -0.04 3.06 3.06 2br5B1 PHE 157 HD2 -0.36 -0.02 -0.22 -0.04 7.28 6.64 2br5B1 PHE 157 HE2 -0.02 -0.03 -0.15 -0.04 7.38 7.14 2br5B1 PHE 157 HZ -0.34 -0.05 -0.13 -0.04 7.32 6.76 2br5B1 ILE 158 H -0.49 0.82 0.36 -0.55 8.25 8.39 2br5B1 ILE 158 HA -0.15 0.24 1.11 -0.75 4.18 4.63 2br5B1 ILE 158 HB -0.18 -0.02 0.13 -0.04 1.89 1.78 2br5B1 ILE 158 HG12 0.05 0.01 -0.22 -0.04 1.49 1.29 2br5B1 ILE 158 HG13 -0.18 0.02 -0.43 -0.04 1.21 0.57 2br5B1 ILE 158 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.68 2br5B1 ILE 158 HD13 -0.27 -0.01 -0.14 -0.04 0.88 0.43 2br5B1 ASP 159 H -0.15 0.80 0.42 -0.55 8.40 8.92 2br5B1 ASP 159 HA -0.12 0.09 1.05 -0.75 4.63 4.90 2br5B1 ASP 159 HB2 -0.00 0.09 0.06 -0.04 2.71 2.82 2br5B1 ASP 159 HB3 -0.01 0.04 0.34 -0.04 2.70 3.03 2br5B1 ASN 160 H -0.15 0.54 0.34 -0.55 8.53 8.72 2br5B1 ASN 160 HA -0.32 0.16 0.87 -0.75 4.76 4.71 2br5B1 ASN 160 HB2 -0.06 0.30 0.17 -0.04 2.88 3.24 2br5B1 ASN 160 HB3 -0.03 -0.03 0.15 -0.04 2.79 2.85 2br5B1 ASN 160 HD21 0.00 -0.03 -0.14 -0.04 7.03 6.83 2br5B1 ASN 160 HD22 -0.07 -0.02 -0.19 -0.04 7.74 7.42 2br5B1 ALA 161 H -0.21 -0.04 0.10 -0.55 8.40 7.71 2br5B1 ALA 161 HA -0.01 0.19 0.67 -0.75 4.34 4.43 2br5B1 ALA 161 HB3 0.04 -0.03 -0.04 -0.04 1.41 1.34 2br5B1 HIS 162 H -0.18 -0.03 -0.07 -0.55 8.41 7.59 2br5B1 HIS 162 HA 0.31 -0.03 0.23 -0.75 4.63 4.38 2br5B1 HIS 162 HB2 0.16 0.13 0.17 -0.04 3.26 3.68 2br5B1 HIS 162 HB3 0.23 -0.04 0.09 -0.04 3.20 3.44 2br5B1 HIS 162 HD2 -0.12 -0.07 0.01 -0.04 6.97 6.75 2br5B1 HIS 162 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.69 2br5B1 ALA 163 H 0.20 0.12 -0.14 -0.55 8.40 8.03 2br5B1 ALA 163 HA 0.21 0.15 0.80 -0.75 4.34 4.74 2br5B1 ALA 163 HB3 0.13 0.03 -0.12 -0.04 1.41 1.42 2br5B1 ASN 164 H 0.13 0.22 0.08 -0.55 8.53 8.41 2br5B1 ASN 164 HA 0.10 0.05 0.27 -0.75 4.76 4.43 2br5B1 ASN 164 HB2 0.10 -0.08 -0.34 -0.04 2.88 2.53 2br5B1 ASN 164 HB3 0.14 0.24 -0.06 -0.04 2.79 3.07 2br5B1 ASN 164 HD21 0.08 -0.04 -0.06 -0.04 7.03 6.97 2br5B1 ASN 164 HD22 0.11 0.42 -0.07 -0.04 7.74 8.16 2br5B1 THR 165 H 0.14 0.10 -0.29 -0.55 8.28 7.69 2br5B1 THR 165 HA 0.16 0.13 -0.05 -0.75 4.39 3.87 2br5B1 THR 165 HB 0.04 -0.01 -0.00 -0.04 4.32 4.31 2br5B1 THR 165 HG23 0.13 0.04 -0.20 -0.04 1.22 1.14 2br5B1 PHE 166 H 0.14 0.09 -0.10 -0.55 8.34 7.91 2br5B1 PHE 166 HA -0.07 0.14 0.47 -0.75 4.62 4.41 2br5B1 PHE 166 HB2 -0.10 -0.04 0.02 -0.04 3.15 3.00 2br5B1 PHE 166 HB3 -0.04 0.10 -0.05 -0.04 3.06 3.03 2br5B1 PHE 166 HD2 -0.11 -0.01 -0.05 -0.04 7.28 7.08 2br5B1 PHE 166 HE2 -0.14 0.04 -0.11 -0.04 7.38 7.13 2br5B1 PHE 166 HZ 0.16 0.05 -0.04 -0.04 7.32 7.45 2br5B1 ASN 167 H 0.13 0.13 -0.21 -0.55 8.53 8.03 2br5B1 ASN 167 HA 0.11 0.12 0.53 -0.75 4.76 4.76 2br5B1 ASN 167 HB2 0.09 0.08 0.08 -0.04 2.88 3.08 2br5B1 ASN 167 HB3 0.09 0.03 -0.03 -0.04 2.79 2.85 2br5B1 ASN 167 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2br5B1 ASN 167 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 2br5B1 ILE 168 H 0.09 0.41 -0.19 -0.55 8.25 8.00 2br5B1 ILE 168 HA 0.02 0.07 0.51 -0.75 4.18 4.02 2br5B1 ILE 168 HB 0.10 0.09 0.03 -0.04 1.89 2.07 2br5B1 ILE 168 HG12 -0.06 -0.02 -0.03 -0.04 1.49 1.33 2br5B1 ILE 168 HG13 0.11 0.08 -0.02 -0.04 1.21 1.34 2br5B1 ILE 168 HG23 -0.16 -0.01 -0.18 -0.04 0.93 0.54 2br5B1 ILE 168 HD13 0.24 0.00 -0.07 -0.04 0.88 1.02 2br5B1 MET 169 H -0.05 0.29 -0.25 -0.55 8.47 7.91 2br5B1 MET 169 HA -0.78 0.06 0.43 -0.75 4.52 3.47 2br5B1 MET 169 HB2 -0.49 0.08 0.12 -0.04 2.15 1.82 2br5B1 MET 169 HB3 -0.51 0.10 0.03 -0.04 2.03 1.61 2br5B1 MET 169 HG2 -1.03 0.02 -0.06 -0.04 2.63 1.52 2br5B1 MET 169 HG3 -2.45 -0.02 -0.01 -0.04 2.56 0.04 2br5B1 MET 169 HE3 -1.17 0.01 -0.07 -0.04 2.10 0.82 2br5B1 LYS 170 H 0.11 0.36 -0.26 -0.55 8.42 8.08 2br5B1 LYS 170 HA 0.19 0.07 0.49 -0.75 4.32 4.32 2br5B1 LYS 170 HB2 0.14 0.00 0.07 -0.04 1.87 2.04 2br5B1 LYS 170 HB3 0.13 0.05 0.17 -0.04 1.79 2.09 2br5B1 LYS 170 HG2 0.03 0.03 -0.32 -0.04 1.46 1.15 2br5B1 LYS 170 HG3 -0.06 -0.00 -0.02 -0.04 1.46 1.34 2br5B1 LYS 170 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.59 2br5B1 LYS 170 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 2br5B1 LYS 170 HE2 0.08 0.08 0.06 -0.04 2.99 3.17 2br5B1 LYS 170 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.99 2br5B1 TRP 171 H 0.21 0.31 -0.33 -0.55 7.97 7.63 2br5B1 TRP 171 HA 0.02 0.05 0.38 -0.75 4.62 4.31 2br5B1 TRP 171 HB2 0.03 -0.02 0.10 -0.04 3.23 3.31 2br5B1 TRP 171 HB3 -0.11 0.08 0.14 -0.04 3.23 3.30 2br5B1 TRP 171 HD1 0.18 -0.05 -0.04 -0.04 7.22 7.27 2br5B1 TRP 171 HE1 0.07 0.02 -0.13 -0.04 10.20 10.12 2br5B1 TRP 171 HE3 -0.31 0.08 -0.22 -0.04 7.59 7.09 2br5B1 TRP 171 HZ2 0.13 0.20 -0.15 -0.04 7.44 7.58 2br5B1 TRP 171 HZ3 -0.14 -0.04 -0.15 -0.04 7.13 6.76 2br5B1 TRP 171 HH2 0.15 0.06 -0.14 -0.04 7.19 7.22 2br5B1 ALA 172 H 0.05 0.38 -0.37 -0.55 8.40 7.92 2br5B1 ALA 172 HA -0.56 0.05 0.25 -0.75 4.34 3.34 2br5B1 ALA 172 HB3 -0.15 0.02 0.05 -0.04 1.41 1.29 2br5B1 VAL 173 H -0.17 0.46 -0.15 -0.55 8.24 7.83 2br5B1 VAL 173 HA -0.13 0.05 0.40 -0.75 4.13 3.69 2br5B1 VAL 173 HB -0.05 0.04 0.13 -0.04 2.12 2.20 2br5B1 VAL 173 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.73 2br5B1 VAL 173 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.90 2br5B1 ASP 174 H -0.36 0.40 -0.35 -0.55 8.40 7.55 2br5B1 ASP 174 HA -0.33 0.07 0.37 -0.75 4.63 3.98 2br5B1 ASP 174 HB2 -0.69 0.10 0.11 -0.04 2.71 2.19 2br5B1 ASP 174 HB3 -0.92 -0.06 0.03 -0.04 2.70 1.70 2br5B1 HIS 175 H -0.63 0.24 -0.29 -0.55 8.41 7.19 2br5B1 HIS 175 HA -0.28 0.17 0.82 -0.75 4.63 4.58 2br5B1 HIS 175 HB2 -1.54 0.10 -0.01 -0.04 3.26 1.77 2br5B1 HIS 175 HB3 -0.42 -0.03 0.09 -0.04 3.20 2.81 2br5B1 HIS 175 HD2 -0.31 -0.06 -0.03 -0.04 6.97 6.53 2br5B1 HIS 175 HE1 -0.06 -0.04 -0.05 -0.04 7.75 7.56 2br5B1 LEU 176 H -0.31 0.30 -0.06 -0.55 8.37 7.75 2br5B1 LEU 176 HA -0.03 0.12 0.78 -0.75 4.35 4.46 2br5B1 LEU 176 HB2 -0.41 0.06 -0.28 -0.04 1.64 0.96 2br5B1 LEU 176 HB3 -0.30 -0.07 0.08 -0.04 1.64 1.30 2br5B1 LEU 176 HG 0.09 0.00 -0.34 -0.04 1.64 1.35 2br5B1 LEU 176 HD13 0.24 0.01 -0.08 -0.04 0.93 1.05 2br5B1 LEU 176 HD23 0.33 -0.03 -0.12 -0.04 0.89 1.02 2br5B1 LEU 177 H -0.12 0.50 0.15 -0.55 8.37 8.35 2br5B1 LEU 177 HA 0.11 -0.04 0.27 -0.75 4.35 3.94 2br5B1 LEU 177 HB2 -0.04 0.02 0.03 -0.04 1.64 1.61 2br5B1 LEU 177 HB3 0.03 0.04 -0.04 -0.04 1.64 1.62 2br5B1 LEU 177 HG -0.06 -0.05 -0.23 -0.04 1.64 1.26 2br5B1 LEU 177 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.70 2br5B1 LEU 177 HD23 0.14 -0.00 -0.11 -0.04 0.89 0.87 2br5B1 GLU 178 H 0.23 0.06 0.22 -0.55 8.60 8.56 2br5B1 GLU 178 HA -0.03 0.19 0.83 -0.75 4.29 4.53 2br5B1 GLU 178 HB2 0.06 -0.05 0.09 -0.04 2.09 2.16 2br5B1 GLU 178 HB3 -0.07 -0.02 0.12 -0.04 1.99 1.99 2br5B1 GLU 178 HG2 -0.16 0.00 0.03 -0.04 2.34 2.16 2br5B1 GLU 178 HG3 -0.23 0.16 -0.06 -0.04 2.34 2.16 2br5B1 GLU 179 H -0.03 0.11 0.11 -0.55 8.60 8.24 2br5B1 GLU 179 HA -0.02 0.06 0.22 -0.75 4.29 3.80 2br5B1 GLU 179 HB2 -0.02 0.15 0.04 -0.04 2.09 2.21 2br5B1 GLU 179 HB3 -0.02 -0.08 0.12 -0.04 1.99 1.97 2br5B1 GLU 179 HG2 -0.01 -0.05 -0.30 -0.04 2.34 1.95 2br5B1 GLU 179 HG3 -0.02 0.06 -0.06 -0.04 2.34 2.27 2br5B1 GLY 180 H -0.04 0.50 0.28 -0.55 8.43 8.63 2br5B1 GLY 180 HA2 -0.07 -0.02 0.37 -0.51 4.01 3.79 2br5B1 GLY 180 HA3 0.01 0.12 0.63 -0.51 4.01 4.25 2br5B1 ASP 181 H 0.02 0.45 -0.02 -0.55 8.40 8.30 2br5B1 ASP 181 HA 0.14 0.04 0.67 -0.75 4.63 4.72 2br5B1 ASP 181 HB2 0.08 0.03 0.20 -0.04 2.71 2.98 2br5B1 ASP 181 HB3 0.12 0.11 0.15 -0.04 2.70 3.04 2br5B1 TYR 182 H 0.34 0.27 0.41 -0.55 8.29 8.77 2br5B1 TYR 182 HA 0.11 0.28 1.07 -0.75 4.56 5.27 2br5B1 TYR 182 HB2 0.06 -0.08 0.21 -0.04 3.06 3.21 2br5B1 TYR 182 HB3 0.09 -0.06 0.04 -0.04 2.98 3.01 2br5B1 TYR 182 HD2 0.08 -0.02 -0.03 -0.04 7.15 7.14 2br5B1 TYR 182 HE2 0.16 -0.02 -0.06 -0.04 6.85 6.89 2br5B1 PHE 183 H 0.26 0.78 0.28 -0.55 8.34 9.10 2br5B1 PHE 183 HA 0.20 0.21 0.60 -0.75 4.62 4.87 2br5B1 PHE 183 HB2 0.00 0.05 -0.01 -0.04 3.15 3.16 2br5B1 PHE 183 HB3 -0.00 -0.05 0.10 -0.04 3.06 3.07 2br5B1 PHE 183 HD2 -0.10 0.01 -0.17 -0.04 7.28 6.98 2br5B1 PHE 183 HE2 -0.34 -0.02 -0.17 -0.04 7.38 6.80 2br5B1 PHE 183 HZ -0.04 -0.04 -0.17 -0.04 7.32 7.02 2br5B1 ILE 184 H -0.10 0.75 0.35 -0.55 8.25 8.69 2br5B1 ILE 184 HA 0.16 0.28 1.07 -0.75 4.18 4.93 2br5B1 ILE 184 HB 0.09 -0.02 0.12 -0.04 1.89 2.04 2br5B1 ILE 184 HG12 0.17 -0.04 -0.04 -0.04 1.49 1.54 2br5B1 ILE 184 HG13 0.23 -0.04 -0.27 -0.04 1.21 1.09 2br5B1 ILE 184 HG23 0.13 -0.02 -0.26 -0.04 0.93 0.73 2br5B1 ILE 184 HD13 0.08 0.00 -0.11 -0.04 0.88 0.82 2br5B1 ILE 185 H 0.14 0.66 0.30 -0.55 8.25 8.80 2br5B1 ILE 185 HA 0.05 0.05 1.02 -0.75 4.18 4.54 2br5B1 ILE 185 HB 0.16 0.05 0.24 -0.04 1.89 2.31 2br5B1 ILE 185 HG12 0.30 -0.08 -0.04 -0.04 1.49 1.63 2br5B1 ILE 185 HG13 0.33 0.00 -0.26 -0.04 1.21 1.24 2br5B1 ILE 185 HG23 0.13 -0.04 -0.06 -0.04 0.93 0.92 2br5B1 ILE 185 HD13 0.17 0.01 -0.06 -0.04 0.88 0.96 2br5B1 GLU 186 H 0.04 0.46 0.23 -0.55 8.60 8.79 2br5B1 GLU 186 HA 0.08 0.16 0.58 -0.75 4.29 4.35 2br5B1 GLU 186 HB2 0.09 0.06 0.15 -0.04 2.09 2.35 2br5B1 GLU 186 HB3 0.10 -0.01 0.04 -0.04 1.99 2.08 2br5B1 GLU 186 HG2 0.14 -0.01 -0.16 -0.04 2.34 2.27 2br5B1 GLU 186 HG3 0.09 0.01 -0.13 -0.04 2.34 2.26 2br5B1 ASP 187 H 0.05 0.88 0.36 -0.55 8.40 9.14 2br5B1 ASP 187 HA 0.03 0.09 0.52 -0.75 4.63 4.52 2br5B1 ASP 187 HB2 -0.02 0.13 -0.08 -0.04 2.71 2.70 2br5B1 ASP 187 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2br5B1 MET 188 H -0.10 0.42 -0.30 -0.55 8.47 7.93 2br5B1 MET 188 HA -0.17 0.08 0.02 -0.75 4.52 3.69 2br5B1 MET 188 HB2 -0.45 0.15 0.11 -0.04 2.15 1.91 2br5B1 MET 188 HB3 -1.12 -0.02 -0.03 -0.04 2.03 0.81 2br5B1 MET 188 HG2 -0.67 -0.01 -0.00 -0.04 2.63 1.91 2br5B1 MET 188 HG3 -2.16 -0.10 0.02 -0.04 2.56 0.28 2br5B1 MET 188 HE3 -0.91 0.03 -0.05 -0.04 2.10 1.13 2br5B1 ILE 189 H -0.14 0.23 -0.13 -0.55 8.25 7.66 2br5B1 ILE 189 HA 0.04 -0.04 0.21 -0.75 4.18 3.64 2br5B1 ILE 189 HB 0.09 0.12 0.03 -0.04 1.89 2.09 2br5B1 ILE 189 HG12 0.87 -0.04 0.02 -0.04 1.49 2.30 2br5B1 ILE 189 HG13 0.35 -0.12 -0.02 -0.04 1.21 1.39 2br5B1 ILE 189 HG23 0.26 0.07 -0.17 -0.04 0.93 1.04 2br5B1 ILE 189 HD13 0.26 0.04 0.06 -0.04 0.88 1.21 2br5B1 PRO 190 HA -0.12 0.07 0.56 -0.51 4.44 4.43 2br5B1 PRO 190 HB2 -0.40 0.05 -0.02 -0.04 2.28 1.87 2br5B1 PRO 190 HB3 -0.19 0.00 0.04 -0.04 2.02 1.84 2br5B1 PRO 190 HG2 -0.12 0.09 0.00 -0.04 2.03 1.95 2br5B1 PRO 190 HG3 -0.08 0.06 -0.05 -0.04 2.03 1.93 2br5B1 PRO 190 HD2 -0.13 0.26 -0.24 -0.04 3.68 3.53 2br5B1 PRO 190 HD3 -0.05 0.14 -0.02 -0.04 3.65 3.68 2br5B1 TYR 191 H -0.12 0.33 -0.25 -0.55 8.29 7.70 2br5B1 TYR 191 HA -0.30 0.09 0.55 -0.75 4.56 4.14 2br5B1 TYR 191 HB2 -0.22 0.13 0.12 -0.04 3.06 3.05 2br5B1 TYR 191 HB3 0.14 -0.04 0.00 -0.04 2.98 3.04 2br5B1 TYR 191 HD2 -0.16 0.00 0.05 -0.04 7.15 7.00 2br5B1 TYR 191 HE2 -0.06 0.03 0.01 -0.04 6.85 6.79 2br5B1 TRP 192 H -0.01 0.49 -0.04 -0.55 7.97 7.86 2br5B1 TRP 192 HA 0.18 0.02 0.44 -0.75 4.62 4.50 2br5B1 TRP 192 HB2 -0.18 0.15 0.10 -0.04 3.23 3.26 2br5B1 TRP 192 HB3 0.22 -0.04 -0.00 -0.04 3.23 3.37 2br5B1 TRP 192 HD1 0.24 -0.01 -0.07 -0.04 7.22 7.34 2br5B1 TRP 192 HE1 0.15 0.02 -0.02 -0.04 10.20 10.32 2br5B1 TRP 192 HE3 0.62 0.06 -0.07 -0.04 7.59 8.16 2br5B1 TRP 192 HZ2 0.20 0.08 -0.04 -0.04 7.44 7.64 2br5B1 TRP 192 HZ3 0.03 0.02 -0.09 -0.04 7.13 7.05 2br5B1 TRP 192 HH2 0.14 -0.12 -0.08 -0.04 7.19 7.09 2br5B1 TYR 193 H -0.25 0.37 -0.37 -0.55 8.29 7.49 2br5B1 TYR 193 HA -0.20 0.01 0.35 -0.75 4.56 3.97 2br5B1 TYR 193 HB2 -0.56 0.04 0.06 -0.04 3.06 2.56 2br5B1 TYR 193 HB3 -0.24 0.15 0.06 -0.04 2.98 2.91 2br5B1 TYR 193 HD2 0.11 -0.00 -0.00 -0.04 7.15 7.21 2br5B1 TYR 193 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 2br5B1 ARG 194 H -0.15 0.27 -0.29 -0.55 8.46 7.74 2br5B1 ARG 194 HA -0.29 0.05 0.48 -0.75 4.34 3.82 2br5B1 ARG 194 HB2 -0.30 0.14 0.21 -0.04 1.90 1.91 2br5B1 ARG 194 HB3 -0.62 0.02 0.08 -0.04 1.80 1.25 2br5B1 ARG 194 HG2 -0.20 -0.01 0.08 -0.04 1.67 1.51 2br5B1 ARG 194 HG3 -0.18 -0.01 0.05 -0.04 1.67 1.49 2br5B1 ARG 194 HD2 -0.20 -0.01 0.01 -0.04 3.22 2.97 2br5B1 ARG 194 HD3 -0.35 -0.00 -0.00 -0.04 3.22 2.83 2br5B1 TYR 195 H -0.03 0.43 -0.15 -0.55 8.29 7.99 2br5B1 TYR 195 HA 0.02 0.07 0.41 -0.75 4.56 4.31 2br5B1 TYR 195 HB2 0.17 0.02 0.10 -0.04 3.06 3.31 2br5B1 TYR 195 HB3 0.09 -0.06 0.02 -0.04 2.98 2.99 2br5B1 TYR 195 HD2 0.15 -0.01 -0.10 -0.04 7.15 7.14 2br5B1 TYR 195 HE2 0.07 -0.03 -0.02 -0.04 6.85 6.84 2br5B1 ALA 196 H 0.12 0.43 -0.29 -0.55 8.40 8.13 2br5B1 ALA 196 HA 0.05 0.14 0.82 -0.75 4.34 4.60 2br5B1 ALA 196 HB3 0.08 -0.01 0.06 -0.04 1.41 1.51 2br5B1 PRO 197 HA 0.15 0.06 0.55 -0.51 4.44 4.69 2br5B1 PRO 197 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.20 2br5B1 PRO 197 HB3 -0.38 0.12 0.14 -0.04 2.02 1.86 2br5B1 PRO 197 HG2 -0.06 -0.08 0.09 -0.04 2.03 1.94 2br5B1 PRO 197 HG3 -0.17 0.12 0.07 -0.04 2.03 2.01 2br5B1 PRO 197 HD2 -0.01 0.14 -0.15 -0.04 3.68 3.62 2br5B1 PRO 197 HD3 -0.11 0.33 -0.41 -0.04 3.65 3.42 2br5B1 GLN 198 H 0.01 0.19 -0.06 -0.55 8.47 8.06 2br5B1 GLN 198 HA 0.03 0.09 0.34 -0.75 4.36 4.06 2br5B1 GLN 198 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 2br5B1 GLN 198 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 2br5B1 GLN 198 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 2br5B1 GLN 198 HG3 0.01 0.00 0.08 -0.04 2.39 2.44 2br5B1 GLN 198 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 2br5B1 GLN 198 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 2br5B1 LEU 199 H -0.05 0.11 -0.30 -0.55 8.37 7.58 2br5B1 LEU 199 HA -0.30 0.13 0.58 -0.75 4.35 4.01 2br5B1 LEU 199 HB2 -0.16 -0.00 0.09 -0.04 1.64 1.53 2br5B1 LEU 199 HB3 -0.54 0.02 -0.08 -0.04 1.64 1.00 2br5B1 LEU 199 HG -0.13 -0.00 -0.02 -0.04 1.64 1.44 2br5B1 LEU 199 HD13 -0.13 0.00 -0.01 -0.04 0.93 0.75 2br5B1 LEU 199 HD23 -0.37 0.01 0.02 -0.04 0.89 0.50 2br5B1 PHE 200 H 0.10 0.67 0.01 -0.55 8.34 8.57 2br5B1 PHE 200 HA -0.13 -0.04 0.41 -0.75 4.62 4.10 2br5B1 PHE 200 HB2 0.17 0.12 -0.02 -0.04 3.15 3.38 2br5B1 PHE 200 HB3 0.21 0.07 0.15 -0.04 3.06 3.46 2br5B1 PHE 200 HD2 0.40 -0.01 -0.08 -0.04 7.28 7.55 2br5B1 PHE 200 HE2 0.44 -0.02 -0.05 -0.04 7.38 7.71 2br5B1 PHE 200 HZ 0.26 0.03 -0.03 -0.04 7.32 7.54 2br5B1 SER 201 H 0.21 0.62 -0.02 -0.55 8.46 8.73 2br5B1 SER 201 HA -0.05 0.02 0.38 -0.75 4.49 4.08 2br5B1 SER 201 HB2 0.08 0.05 0.03 -0.04 3.95 4.08 2br5B1 SER 201 HB3 0.08 -0.02 -0.00 -0.04 3.93 3.94 2br5B1 GLU 202 H -0.07 0.28 -0.35 -0.55 8.60 7.92 2br5B1 GLU 202 HA -0.00 0.04 0.48 -0.75 4.29 4.05 2br5B1 GLU 202 HB2 -0.04 0.15 0.18 -0.04 2.09 2.34 2br5B1 GLU 202 HB3 -0.11 0.08 0.15 -0.04 1.99 2.06 2br5B1 GLU 202 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2br5B1 GLU 202 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2br5B1 TYR 203 H -0.16 0.52 -0.15 -0.55 8.29 7.94 2br5B1 TYR 203 HA -0.17 0.02 0.42 -0.75 4.56 4.07 2br5B1 TYR 203 HB2 -0.71 0.12 0.20 -0.04 3.06 2.63 2br5B1 TYR 203 HB3 -1.20 -0.09 -0.02 -0.04 2.98 1.63 2br5B1 TYR 203 HD2 -0.63 -0.06 -0.09 -0.04 7.15 6.32 2br5B1 TYR 203 HE2 -0.16 -0.03 -0.04 -0.04 6.85 6.59 2br5B1 LEU 204 H -0.19 0.66 0.05 -0.55 8.37 8.35 2br5B1 LEU 204 HA 0.17 -0.01 0.43 -0.75 4.35 4.19 2br5B1 LEU 204 HB2 -0.29 0.10 0.13 -0.04 1.64 1.55 2br5B1 LEU 204 HB3 -0.05 0.02 -0.09 -0.04 1.64 1.48 2br5B1 LEU 204 HG -0.41 -0.03 0.01 -0.04 1.64 1.17 2br5B1 LEU 204 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 2br5B1 LEU 204 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 2br5B1 GLY 205 H 0.01 0.49 -0.39 -0.55 8.43 7.99 2br5B1 GLY 205 HA2 0.03 -0.00 0.30 -0.51 4.01 3.83 2br5B1 GLY 205 HA3 0.02 0.08 0.31 -0.51 4.01 3.90 2br5B1 ALA 206 H 0.05 0.42 -0.28 -0.55 8.40 8.05 2br5B1 ALA 206 HA -0.09 -0.01 0.47 -0.75 4.34 3.95 2br5B1 ALA 206 HB3 -0.18 0.03 0.12 -0.04 1.41 1.34 2br5B1 PHE 207 H 0.27 0.52 -0.48 -0.55 8.34 8.09 2br5B1 PHE 207 HA -0.05 0.09 0.76 -0.75 4.62 4.67 2br5B1 PHE 207 HB2 -0.01 0.21 0.11 -0.04 3.15 3.43 2br5B1 PHE 207 HB3 -0.05 -0.15 0.18 -0.04 3.06 3.01 2br5B1 PHE 207 HD2 -0.03 0.16 0.00 -0.04 7.28 7.37 2br5B1 PHE 207 HE2 -0.02 -0.02 -0.19 -0.04 7.38 7.11 2br5B1 PHE 207 HZ -0.00 0.03 -0.05 -0.04 7.32 7.25 2br5B1 ARG 208 H 0.02 0.57 -0.33 -0.55 8.46 8.17 2br5B1 ARG 208 HA 0.04 0.07 0.31 -0.75 4.34 4.01 2br5B1 ARG 208 HB2 0.01 -0.07 0.10 -0.04 1.90 1.90 2br5B1 ARG 208 HB3 0.01 0.13 0.23 -0.04 1.80 2.13 2br5B1 ARG 208 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.65 2br5B1 ARG 208 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.40 2br5B1 ARG 208 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.10 2br5B1 ARG 208 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.12 2br5B1 ASP 209 H -0.02 0.10 -0.29 -0.55 8.40 7.65 2br5B1 ASP 209 HA -0.01 0.16 0.68 -0.75 4.63 4.70 2br5B1 ASP 209 HB2 -0.05 0.02 0.02 -0.04 2.71 2.66 2br5B1 ASP 209 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.70 2br5B1 VAL 210 H 0.03 0.31 -0.17 -0.55 8.24 7.86 2br5B1 VAL 210 HA -0.01 0.19 1.04 -0.75 4.13 4.59 2br5B1 VAL 210 HB -0.01 -0.01 -0.00 -0.04 2.12 2.06 2br5B1 VAL 210 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 2br5B1 VAL 210 HG23 0.11 -0.01 0.00 -0.04 0.95 1.01 2br5B1 LEU 211 H 0.07 0.48 0.21 -0.55 8.37 8.58 2br5B1 LEU 211 HA -0.01 0.37 0.95 -0.75 4.35 4.91 2br5B1 LEU 211 HB2 0.02 0.01 0.04 -0.04 1.64 1.68 2br5B1 LEU 211 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.50 2br5B1 LEU 211 HG 0.02 -0.07 -0.20 -0.04 1.64 1.35 2br5B1 LEU 211 HD13 -0.32 -0.01 -0.08 -0.04 0.93 0.48 2br5B1 LEU 211 HD23 -0.04 0.03 -0.30 -0.04 0.89 0.54 2br5B1 SER 212 H -0.01 0.52 0.31 -0.55 8.46 8.73 2br5B1 SER 212 HA 0.02 0.16 0.71 -0.75 4.49 4.62 2br5B1 SER 212 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2br5B1 SER 212 HB3 -0.00 0.06 -0.08 -0.04 3.93 3.86 2br5B1 MET 213 H 0.02 0.15 0.13 -0.55 8.47 8.22 2br5B1 MET 213 HA 0.06 0.23 0.72 -0.75 4.52 4.78 2br5B1 MET 213 HB2 0.05 0.04 0.00 -0.04 2.15 2.20 2br5B1 MET 213 HB3 0.03 -0.03 0.07 -0.04 2.03 2.06 2br5B1 MET 213 HG2 0.06 -0.08 -0.27 -0.04 2.63 2.29 2br5B1 MET 213 HG3 0.08 0.03 -0.12 -0.04 2.56 2.51 2br5B1 MET 213 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 2br5B1 ASP 214 H 0.10 0.71 0.30 -0.55 8.40 8.96 2br5B1 ASP 214 HA 0.04 0.14 0.63 -0.75 4.63 4.68 2br5B1 ASP 214 HB2 0.10 0.14 -0.04 -0.04 2.71 2.86 2br5B1 ASP 214 HB3 0.28 -0.01 0.14 -0.04 2.70 3.07 2br5B1 MET 215 H 0.00 0.34 0.17 -0.55 8.47 8.44 2br5B1 MET 215 HA 0.01 -0.02 0.13 -0.75 4.52 3.90 2br5B1 MET 215 HB2 -0.01 0.05 0.07 -0.04 2.15 2.22 2br5B1 MET 215 HB3 -0.01 0.03 0.11 -0.04 2.03 2.12 2br5B1 MET 215 HG2 0.01 0.14 0.02 -0.04 2.63 2.76 2br5B1 MET 215 HG3 0.00 0.04 0.02 -0.04 2.56 2.59 2br5B1 MET 215 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 2br5B1 LEU 216 H -0.09 0.07 -0.54 -0.55 8.37 7.26 2br5B1 LEU 216 HA -0.12 0.19 0.71 -0.75 4.35 4.37 2br5B1 LEU 216 HB2 -0.18 0.00 0.00 -0.04 1.64 1.42 2br5B1 LEU 216 HB3 -0.51 -0.00 -0.04 -0.04 1.64 1.04 2br5B1 LEU 216 HG -0.36 0.01 -0.04 -0.04 1.64 1.20 2br5B1 LEU 216 HD13 -0.10 0.01 0.00 -0.04 0.93 0.80 2br5B1 LEU 216 HD23 -0.46 0.01 -0.08 -0.04 0.89 0.32 2br5B1 TYR 217 H -0.06 0.25 0.05 -0.55 8.29 7.97 2br5B1 TYR 217 HA -0.00 0.24 0.84 -0.75 4.56 4.88 2br5B1 TYR 217 HB2 0.04 0.05 0.03 -0.04 3.06 3.13 2br5B1 TYR 217 HB3 -0.06 -0.05 0.05 -0.04 2.98 2.88 2br5B1 TYR 217 HD2 0.07 0.01 -0.03 -0.04 7.15 7.17 2br5B1 TYR 217 HE2 0.09 0.05 -0.09 -0.04 6.85 6.86 2br5B1 ALA 218 H 0.06 0.25 0.02 -0.55 8.40 8.19 2br5B1 ALA 218 HA 0.08 0.04 0.12 -0.75 4.34 3.82 2br5B1 ALA 218 HB3 0.06 0.02 -0.02 -0.04 1.41 1.42 2br5B1 ASN 219 H 0.03 0.19 -0.39 -0.55 8.53 7.81 2br5B1 ASN 219 HA 0.01 0.14 0.82 -0.75 4.76 4.97 2br5B1 ASN 219 HB2 0.00 0.09 0.00 -0.04 2.88 2.94 2br5B1 ASN 219 HB3 0.00 0.03 0.13 -0.04 2.79 2.92 2br5B1 ASN 219 HD21 0.00 0.01 -0.06 -0.04 7.03 6.95 2br5B1 ASN 219 HD22 0.00 0.09 -0.03 -0.04 7.74 7.76 2br5B1 ALA 220 H 0.03 0.31 -0.39 -0.55 8.40 7.80 2br5B1 ALA 220 HA 0.01 0.21 0.46 -0.75 4.34 4.26 2br5B1 ALA 220 HB3 0.05 0.05 -0.00 -0.04 1.41 1.47 2br5B1 SER 221 H -0.00 0.23 -0.12 -0.55 8.46 8.02 2br5B1 SER 221 HA -0.02 0.16 0.34 -0.75 4.49 4.21 2br5B1 SER 221 HB2 -0.04 -0.08 0.04 -0.04 3.95 3.83 2br5B1 SER 221 HB3 -0.04 0.22 -0.31 -0.04 3.93 3.76 2br5B1 SER 222 H -0.02 0.20 0.10 -0.55 8.46 8.20 2br5B1 SER 222 HA -0.02 0.14 0.51 -0.75 4.49 4.37 2br5B1 SER 222 HB2 -0.02 0.08 0.13 -0.04 3.95 4.11 2br5B1 SER 222 HB3 -0.01 -0.05 0.18 -0.04 3.93 4.01 2br5B1 GLN 223 H -0.01 -0.02 -0.21 -0.55 8.47 7.68 2br5B1 GLN 223 HA 0.01 0.21 0.54 -0.75 4.36 4.36 2br5B1 GLN 223 HB2 0.00 -0.08 0.11 -0.04 2.15 2.15 2br5B1 GLN 223 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 2br5B1 GLN 223 HG2 0.02 0.12 0.07 -0.04 2.40 2.56 2br5B1 GLN 223 HG3 -0.00 -0.10 0.08 -0.04 2.39 2.33 2br5B1 GLN 223 HE21 -0.02 0.52 0.31 -0.04 6.97 7.75 2br5B1 GLN 223 HE22 0.01 0.02 0.12 -0.04 7.69 7.80 2br5B1 LEU 224 H -0.01 0.04 -0.13 -0.55 8.37 7.73 2br5B1 LEU 224 HA 0.03 0.12 0.56 -0.75 4.35 4.31 2br5B1 LEU 224 HB2 -0.03 0.04 -0.05 -0.04 1.64 1.57 2br5B1 LEU 224 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 2br5B1 LEU 224 HG -0.05 -0.16 -0.02 -0.04 1.64 1.37 2br5B1 LEU 224 HD13 -0.29 0.03 -0.04 -0.04 0.93 0.59 2br5B1 LEU 224 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 2br5B1 ASP 225 H -0.00 0.15 -0.45 -0.55 8.40 7.56 2br5B1 ASP 225 HA 0.00 0.10 0.46 -0.75 4.63 4.44 2br5B1 ASP 225 HB2 -0.02 0.01 0.17 -0.04 2.71 2.83 2br5B1 ASP 225 HB3 -0.03 0.08 0.07 -0.04 2.70 2.78 2br5B1 ARG 226 H 0.03 0.58 0.31 -0.55 8.46 8.82 2br5B1 ARG 226 HA 0.05 -0.07 0.32 -0.75 4.34 3.89 2br5B1 ARG 226 HB2 0.02 0.10 -0.24 -0.04 1.90 1.73 2br5B1 ARG 226 HB3 0.05 -0.01 0.18 -0.04 1.80 1.98 2br5B1 ARG 226 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 2br5B1 ARG 226 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.59 2br5B1 ARG 226 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.12 2br5B1 ARG 226 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 2br5B1 GLY 227 H 0.07 0.47 -0.04 -0.55 8.43 8.38 2br5B1 GLY 227 HA2 0.14 0.12 0.79 -0.51 4.01 4.54 2br5B1 GLY 227 HA3 0.09 0.16 0.28 -0.51 4.01 4.04 2br5B1 VAL 228 H 0.11 0.06 -0.01 -0.55 8.24 7.84 2br5B1 VAL 228 HA 0.17 0.13 0.68 -0.75 4.13 4.36 2br5B1 VAL 228 HB 0.17 -0.08 0.15 -0.04 2.12 2.32 2br5B1 VAL 228 HG13 0.34 0.01 -0.13 -0.04 0.97 1.14 2br5B1 VAL 228 HG23 0.06 0.03 -0.13 -0.04 0.95 0.87 2br5B1 LEU 229 H 0.22 0.47 0.36 -0.55 8.37 8.87 2br5B1 LEU 229 HA 0.07 0.24 1.02 -0.75 4.35 4.93 2br5B1 LEU 229 HB2 0.15 0.09 0.12 -0.04 1.64 1.96 2br5B1 LEU 229 HB3 0.04 -0.00 -0.01 -0.04 1.64 1.63 2br5B1 LEU 229 HG 0.15 0.02 -0.29 -0.04 1.64 1.47 2br5B1 LEU 229 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2br5B1 LEU 229 HD23 0.08 0.01 -0.37 -0.04 0.89 0.58 2br5B1 ARG 230 H -0.04 0.51 0.39 -0.55 8.46 8.77 2br5B1 ARG 230 HA -0.11 0.22 0.83 -0.75 4.34 4.52 2br5B1 ARG 230 HB2 -0.43 0.11 -0.09 -0.04 1.90 1.44 2br5B1 ARG 230 HB3 -0.84 -0.06 -0.23 -0.04 1.80 0.63 2br5B1 ARG 230 HG2 -0.15 -0.06 -0.07 -0.04 1.67 1.35 2br5B1 ARG 230 HG3 -0.15 0.08 -0.21 -0.04 1.67 1.35 2br5B1 ARG 230 HD2 -0.31 0.11 -0.08 -0.04 3.22 2.90 2br5B1 ARG 230 HD3 -0.33 -0.09 -0.12 -0.04 3.22 2.64 2br5B1 ARG 231 H -0.08 0.46 0.25 -0.55 8.46 8.54 2br5B1 ARG 231 HA -0.03 0.24 0.51 -0.75 4.34 4.31 2br5B1 ARG 231 HB2 -0.01 0.02 0.09 -0.04 1.90 1.95 2br5B1 ARG 231 HB3 -0.02 -0.09 -0.12 -0.04 1.80 1.53 2br5B1 ARG 231 HG2 -0.03 0.01 0.03 -0.04 1.67 1.64 2br5B1 ARG 231 HG3 -0.03 -0.03 -0.12 -0.04 1.67 1.45 2br5B1 ARG 231 HD2 -0.04 0.18 -0.19 -0.04 3.22 3.13 2br5B1 ARG 231 HD3 -0.03 -0.02 -0.23 -0.04 3.22 2.90 2br5B1 VAL 232 H -0.03 0.43 0.30 -0.55 8.24 8.40 2br5B1 VAL 232 HA -0.03 0.14 0.84 -0.75 4.13 4.33 2br5B1 VAL 232 HB -0.02 0.05 0.05 -0.04 2.12 2.16 2br5B1 VAL 232 HG13 -0.02 -0.03 0.03 -0.04 0.97 0.91 2br5B1 VAL 232 HG23 -0.02 0.10 -0.34 -0.04 0.95 0.64 2br5B1 ALA 233 H -0.02 0.07 0.06 -0.55 8.40 7.97 2br5B1 ALA 233 HA -0.02 0.02 0.23 -0.75 4.34 3.81 2br5B1 ALA 233 HB3 -0.03 0.07 0.01 -0.04 1.41 1.42