============================================================================= 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 0.650 49.292 98.669 -99.200 -91.000 PHE 8 1.000 0.092 57.612 97.791 -99.200 -91.000 PHE 14 1.000 3.002 69.815 94.862 -99.200 -91.000 TYR 23 0.840 17.249 79.483 93.519 -99.200 -91.000 HIS 24 0.900 15.279 74.833 98.629 -99.200 -91.000 TRP 35 1.040 35.233 66.909 83.194 -99.200 -91.000 TRP6 35 1.020 33.631 65.225 83.590 -99.200 -91.000 TRP 40 1.040 37.138 71.588 78.122 -99.200 -91.000 TRP6 40 1.020 36.903 71.551 75.785 -99.200 -91.000 TYR 49 0.840 20.660 72.566 86.254 -99.200 -91.000 PHE 52 1.000 8.658 73.533 86.306 -99.200 -91.000 TYR 55 0.840 15.448 79.967 83.464 -99.200 -91.000 TRP 57 1.040 15.116 90.011 90.744 -99.200 -91.000 TRP6 57 1.020 16.499 90.694 88.969 -99.200 -91.000 TYR 72 0.840 6.168 90.797 81.022 -99.200 -91.000 HIS 73 0.900 15.326 96.069 79.742 -99.200 -91.000 TRP 77 1.040 14.540 102.153 77.748 -99.200 -91.000 TRP6 77 1.020 15.513 103.210 79.622 -99.200 -91.000 TYR 90 0.840 4.570 79.119 93.089 -99.200 -91.000 TRP 97 1.040 12.672 90.839 86.702 -99.200 -91.000 TRP6 97 1.020 11.239 91.051 84.850 -99.200 -91.000 PHE 98 1.000 6.612 92.539 85.811 -99.200 -91.000 HIS 134 0.900 -5.416 94.980 96.912 -99.200 -91.000 PHE 144 1.000 -10.092 91.156 89.142 -99.200 -91.000 HIS 146 0.900 -14.106 98.012 97.144 -99.200 -91.000 HIS 152 0.900 -4.661 103.971 83.789 -99.200 -91.000 PHE 156 1.000 -5.611 92.834 84.952 -99.200 -91.000 HIS 161 0.900 -3.206 81.807 83.210 -99.200 -91.000 PHE 165 1.000 -11.128 85.309 76.026 -99.200 -91.000 TRP 170 1.040 -14.142 95.189 86.211 -99.200 -91.000 TRP6 170 1.020 -11.966 95.948 86.726 -99.200 -91.000 HIS 174 0.900 -16.315 98.620 84.677 -99.200 -91.000 TYR 181 0.840 1.592 96.810 75.982 -99.200 -91.000 PHE 182 1.000 -6.566 91.494 80.291 -99.200 -91.000 TYR 190 0.840 -0.834 74.894 76.035 -99.200 -91.000 TRP 191 1.040 -7.816 79.016 77.321 -99.200 -91.000 TRP6 191 1.020 -7.515 81.154 78.287 -99.200 -91.000 TYR 192 0.840 -6.303 78.931 66.816 -99.200 -91.000 TYR 194 0.840 -6.132 71.640 74.455 -99.200 -91.000 PHE 199 1.000 -8.193 82.470 71.503 -99.200 -91.000 TYR 202 0.840 -15.938 83.282 74.227 -99.200 -91.000 PHE 206 1.000 -12.671 91.416 74.831 -99.200 -91.000 TYR 216 0.840 7.175 95.082 73.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2br3D1 ASN 2 HA 0.10 -0.02 0.19 -0.75 4.76 4.28 2br3D1 ASN 2 HB2 0.01 0.03 0.05 -0.04 2.88 2.93 2br3D1 ASN 2 HB3 -0.06 -0.01 0.01 -0.04 2.79 2.69 2br3D1 ASN 2 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2br3D1 ASN 2 HD22 -0.06 0.00 0.03 -0.04 7.74 7.67 2br3D1 ASP 3 H 0.07 0.29 0.10 -0.55 8.40 8.31 2br3D1 ASP 3 HA -0.03 0.05 0.27 -0.75 4.63 4.16 2br3D1 ASP 3 HB2 0.07 0.02 0.08 -0.04 2.71 2.84 2br3D1 ASP 3 HB3 0.04 0.01 0.08 -0.04 2.70 2.78 2br3D1 TYR 4 H 0.21 0.08 -0.56 -0.55 8.29 7.46 2br3D1 TYR 4 HA 0.21 0.09 0.45 -0.75 4.56 4.55 2br3D1 TYR 4 HB2 0.21 0.03 0.02 -0.04 3.06 3.29 2br3D1 TYR 4 HB3 0.11 -0.03 0.03 -0.04 2.98 3.06 2br3D1 TYR 4 HD2 0.07 -0.00 -0.13 -0.04 7.15 7.05 2br3D1 TYR 4 HE2 0.03 0.01 -0.01 -0.04 6.85 6.85 2br3D1 SER 5 H -0.72 0.28 -0.07 -0.55 8.46 7.41 2br3D1 SER 5 HA -0.10 0.10 0.41 -0.75 4.49 4.15 2br3D1 SER 5 HB2 -0.17 0.01 0.02 -0.04 3.95 3.76 2br3D1 SER 5 HB3 -0.47 -0.04 0.09 -0.04 3.93 3.47 2br3D1 ARG 6 H -0.16 0.09 -0.09 -0.55 8.46 7.75 2br3D1 ARG 6 HA -0.09 0.06 0.33 -0.75 4.34 3.89 2br3D1 ARG 6 HB2 -0.07 -0.01 0.07 -0.04 1.90 1.85 2br3D1 ARG 6 HB3 -0.08 -0.04 0.06 -0.04 1.80 1.70 2br3D1 ARG 6 HG2 -0.08 -0.01 0.01 -0.04 1.67 1.55 2br3D1 ARG 6 HG3 -0.07 0.04 -0.18 -0.04 1.67 1.43 2br3D1 ARG 6 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 2br3D1 ARG 6 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.10 2br3D1 GLN 7 H -0.14 0.18 -0.45 -0.55 8.47 7.51 2br3D1 GLN 7 HA -0.18 0.06 0.77 -0.75 4.36 4.26 2br3D1 GLN 7 HB2 -0.11 0.02 0.07 -0.04 2.15 2.09 2br3D1 GLN 7 HB3 -0.35 0.05 0.02 -0.04 2.02 1.69 2br3D1 GLN 7 HG2 -0.46 0.00 -0.13 -0.04 2.40 1.77 2br3D1 GLN 7 HG3 -0.16 -0.03 0.09 -0.04 2.39 2.25 2br3D1 GLN 7 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.92 2br3D1 GLN 7 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 2br3D1 ASN 8 H -0.25 0.16 0.17 -0.55 8.53 8.07 2br3D1 ASN 8 HA -0.53 0.22 0.66 -0.75 4.76 4.35 2br3D1 ASN 8 HB2 -0.12 0.08 -0.04 -0.04 2.88 2.75 2br3D1 ASN 8 HB3 -0.10 -0.05 -0.01 -0.04 2.79 2.59 2br3D1 ASN 8 HD21 0.02 -0.04 0.04 -0.04 7.03 7.00 2br3D1 ASN 8 HD22 -0.05 0.12 0.05 -0.04 7.74 7.82 2br3D1 PHE 9 H 0.01 0.18 0.09 -0.55 8.34 8.07 2br3D1 PHE 9 HA 0.04 0.05 0.25 -0.75 4.62 4.20 2br3D1 PHE 9 HB2 0.02 -0.03 0.13 -0.04 3.15 3.23 2br3D1 PHE 9 HB3 0.03 0.08 0.03 -0.04 3.06 3.16 2br3D1 PHE 9 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.25 2br3D1 PHE 9 HE2 0.07 0.01 -0.02 -0.04 7.38 7.39 2br3D1 PHE 9 HZ 0.11 -0.03 0.04 -0.04 7.32 7.40 2br3D1 LEU 10 H 0.13 0.14 0.22 -0.55 8.37 8.32 2br3D1 LEU 10 HA 0.05 0.06 0.58 -0.75 4.35 4.28 2br3D1 LEU 10 HB2 0.17 -0.02 -0.01 -0.04 1.64 1.74 2br3D1 LEU 10 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 2br3D1 LEU 10 HG 0.09 0.03 0.13 -0.04 1.64 1.84 2br3D1 LEU 10 HD13 0.20 0.01 0.03 -0.04 0.93 1.13 2br3D1 LEU 10 HD23 0.07 0.01 0.04 -0.04 0.89 0.96 2br3D1 ASP 11 H -0.04 0.14 0.15 -0.55 8.40 8.10 2br3D1 ASP 11 HA 0.00 0.18 0.81 -0.75 4.63 4.86 2br3D1 ASP 11 HB2 -0.02 0.10 0.13 -0.04 2.71 2.87 2br3D1 ASP 11 HB3 -0.09 -0.06 0.15 -0.04 2.70 2.66 2br3D1 LEU 12 H -0.00 0.24 0.13 -0.55 8.37 8.19 2br3D1 LEU 12 HA 0.02 0.11 0.29 -0.75 4.35 4.02 2br3D1 LEU 12 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 2br3D1 LEU 12 HB3 0.07 0.02 -0.01 -0.04 1.64 1.68 2br3D1 LEU 12 HG 0.17 0.01 0.00 -0.04 1.64 1.78 2br3D1 LEU 12 HD13 0.21 0.04 -0.12 -0.04 0.93 1.02 2br3D1 LEU 12 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 2br3D1 ASN 13 H -0.06 0.06 -0.23 -0.55 8.53 7.75 2br3D1 ASN 13 HA -0.04 0.08 0.41 -0.75 4.76 4.46 2br3D1 ASN 13 HB2 -0.06 -0.02 -0.02 -0.04 2.88 2.74 2br3D1 ASN 13 HB3 -0.04 0.05 -0.00 -0.04 2.79 2.76 2br3D1 ASN 13 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 2br3D1 ASN 13 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 2br3D1 LEU 14 H -0.24 0.32 -0.35 -0.55 8.37 7.54 2br3D1 LEU 14 HA -0.13 0.05 0.51 -0.75 4.35 4.02 2br3D1 LEU 14 HB2 -0.52 0.25 0.15 -0.04 1.64 1.49 2br3D1 LEU 14 HB3 -0.47 0.03 -0.05 -0.04 1.64 1.11 2br3D1 LEU 14 HG -0.13 0.00 0.04 -0.04 1.64 1.51 2br3D1 LEU 14 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 2br3D1 LEU 14 HD23 -0.14 -0.02 0.08 -0.04 0.89 0.77 2br3D1 PHE 15 H -0.37 0.29 -0.30 -0.55 8.34 7.41 2br3D1 PHE 15 HA 0.01 0.22 0.64 -0.75 4.62 4.74 2br3D1 PHE 15 HB2 -0.02 0.05 0.06 -0.04 3.15 3.19 2br3D1 PHE 15 HB3 0.00 -0.15 -0.08 -0.04 3.06 2.78 2br3D1 PHE 15 HD2 0.04 0.07 -0.05 -0.04 7.28 7.30 2br3D1 PHE 15 HE2 0.05 -0.00 -0.07 -0.04 7.38 7.31 2br3D1 PHE 15 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 2br3D1 ARG 16 H -0.00 0.39 -0.62 -0.55 8.46 7.67 2br3D1 ARG 16 HA -0.02 -0.01 0.36 -0.75 4.34 3.92 2br3D1 ARG 16 HB2 -0.02 0.00 0.14 -0.04 1.90 1.97 2br3D1 ARG 16 HB3 -0.02 0.00 0.15 -0.04 1.80 1.89 2br3D1 ARG 16 HG2 -0.03 0.00 -0.05 -0.04 1.67 1.56 2br3D1 ARG 16 HG3 -0.03 0.00 -0.19 -0.04 1.67 1.41 2br3D1 ARG 16 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2br3D1 ARG 16 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.12 2br3D1 GLY 17 H -0.05 0.13 0.21 -0.55 8.43 8.17 2br3D1 GLY 17 HA2 0.10 0.00 0.31 -0.51 4.01 3.91 2br3D1 GLY 17 HA3 0.04 0.08 0.47 -0.51 4.01 4.09 2br3D1 LEU 18 H 0.06 0.10 -0.39 -0.55 8.37 7.60 2br3D1 LEU 18 HA -0.07 0.15 0.81 -0.75 4.35 4.48 2br3D1 LEU 18 HB2 -0.06 0.01 -0.16 -0.04 1.64 1.39 2br3D1 LEU 18 HB3 -0.72 -0.05 -0.13 -0.04 1.64 0.71 2br3D1 LEU 18 HG -0.13 0.13 -0.56 -0.04 1.64 1.04 2br3D1 LEU 18 HD13 -0.14 -0.00 -0.04 -0.04 0.93 0.71 2br3D1 LEU 18 HD23 -0.59 -0.01 -0.04 -0.04 0.89 0.21 2br3D1 GLY 19 H 0.13 0.26 0.07 -0.55 8.43 8.33 2br3D1 GLY 19 HA2 0.05 0.01 0.33 -0.51 4.01 3.89 2br3D1 GLY 19 HA3 0.25 0.23 0.83 -0.51 4.01 4.81 2br3D1 GLU 20 H -0.07 0.16 0.15 -0.55 8.60 8.29 2br3D1 GLU 20 HA -1.19 0.08 0.37 -0.75 4.29 2.80 2br3D1 GLU 20 HB2 -0.19 0.04 0.07 -0.04 2.09 1.97 2br3D1 GLU 20 HB3 -0.42 0.02 0.09 -0.04 1.99 1.63 2br3D1 GLU 20 HG2 -0.63 0.00 0.02 -0.04 2.34 1.68 2br3D1 GLU 20 HG3 -0.29 -0.09 0.05 -0.04 2.34 1.98 2br3D1 ASP 21 H 0.09 0.16 -0.36 -0.55 8.40 7.74 2br3D1 ASP 21 HA 0.07 0.16 0.80 -0.75 4.63 4.90 2br3D1 ASP 21 HB2 -0.01 -0.02 -0.41 -0.04 2.71 2.24 2br3D1 ASP 21 HB3 0.08 0.04 0.01 -0.04 2.70 2.79 2br3D1 PRO 22 HA -0.04 0.06 0.43 -0.51 4.44 4.38 2br3D1 PRO 22 HB2 -0.28 0.17 0.02 -0.04 2.28 2.15 2br3D1 PRO 22 HB3 -0.62 -0.09 0.02 -0.04 2.02 1.30 2br3D1 PRO 22 HG2 -0.05 0.06 0.03 -0.04 2.03 2.03 2br3D1 PRO 22 HG3 -0.06 0.00 0.05 -0.04 2.03 1.98 2br3D1 PRO 22 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 2br3D1 PRO 22 HD3 0.11 0.13 0.08 -0.04 3.65 3.92 2br3D1 ALA 23 H 0.01 0.02 -0.23 -0.55 8.40 7.64 2br3D1 ALA 23 HA -0.05 0.08 0.66 -0.75 4.34 4.28 2br3D1 ALA 23 HB3 -0.08 0.02 0.03 -0.04 1.41 1.33 2br3D1 TYR 24 H 0.01 0.18 0.20 -0.55 8.29 8.12 2br3D1 TYR 24 HA -0.08 0.11 0.63 -0.75 4.56 4.46 2br3D1 TYR 24 HB2 -0.06 -0.21 -0.14 -0.04 3.06 2.61 2br3D1 TYR 24 HB3 -0.12 0.18 0.02 -0.04 2.98 3.02 2br3D1 TYR 24 HD2 -0.06 0.02 -0.19 -0.04 7.15 6.89 2br3D1 TYR 24 HE2 -0.05 0.05 -0.23 -0.04 6.85 6.58 2br3D1 HIS 25 H -0.49 0.25 0.11 -0.55 8.41 7.73 2br3D1 HIS 25 HA -0.38 0.16 0.49 -0.75 4.63 4.14 2br3D1 HIS 25 HB2 -0.22 -0.06 0.02 -0.04 3.26 2.97 2br3D1 HIS 25 HB3 -0.20 0.07 0.01 -0.04 3.20 3.03 2br3D1 HIS 25 HD2 -0.08 0.03 -0.22 -0.04 6.97 6.66 2br3D1 HIS 25 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.59 2br3D1 PRO 26 HA -0.28 0.07 0.40 -0.51 4.44 4.12 2br3D1 PRO 26 HB2 -0.08 0.10 -0.02 -0.04 2.28 2.24 2br3D1 PRO 26 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 2br3D1 PRO 26 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2br3D1 PRO 26 HG3 0.11 -0.00 0.01 -0.04 2.03 2.11 2br3D1 PRO 26 HD2 -0.07 0.10 0.13 -0.04 3.68 3.79 2br3D1 PRO 26 HD3 -0.16 0.14 0.10 -0.04 3.65 3.68 2br3D1 PRO 27 HA -0.29 0.01 0.47 -0.51 4.44 4.13 2br3D1 PRO 27 HB2 -0.69 0.02 -0.07 -0.04 2.28 1.49 2br3D1 PRO 27 HB3 -1.40 -0.02 0.04 -0.04 2.02 0.60 2br3D1 PRO 27 HG2 -0.65 0.04 0.06 -0.04 2.03 1.43 2br3D1 PRO 27 HG3 -0.55 0.04 0.10 -0.04 2.03 1.58 2br3D1 PRO 27 HD2 -0.16 0.07 0.19 -0.04 3.68 3.74 2br3D1 PRO 27 HD3 -0.15 0.16 0.21 -0.04 3.65 3.83 2br3D1 VAL 28 H -0.13 0.16 0.17 -0.55 8.24 7.89 2br3D1 VAL 28 HA -0.05 0.13 0.77 -0.75 4.13 4.23 2br3D1 VAL 28 HB -0.06 -0.06 0.05 -0.04 2.12 2.01 2br3D1 VAL 28 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2br3D1 VAL 28 HG23 -0.06 0.05 -0.18 -0.04 0.95 0.71 2br3D1 LEU 29 H 0.01 0.14 0.11 -0.55 8.37 8.09 2br3D1 LEU 29 HA 0.08 0.16 0.70 -0.75 4.35 4.53 2br3D1 LEU 29 HB2 0.05 -0.05 0.12 -0.04 1.64 1.72 2br3D1 LEU 29 HB3 0.07 0.09 -0.01 -0.04 1.64 1.74 2br3D1 LEU 29 HG 0.10 0.07 -0.08 -0.04 1.64 1.68 2br3D1 LEU 29 HD13 0.17 0.01 -0.09 -0.04 0.93 0.97 2br3D1 LEU 29 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2br3D1 THR 30 H 0.05 0.08 0.25 -0.55 8.28 8.11 2br3D1 THR 30 HA 0.02 0.23 0.93 -0.75 4.39 4.82 2br3D1 THR 30 HB 0.02 -0.00 0.02 -0.04 4.32 4.31 2br3D1 THR 30 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 2br3D1 ASP 31 H 0.05 0.05 0.13 -0.55 8.40 8.07 2br3D1 ASP 31 HA 0.04 0.23 0.80 -0.75 4.63 4.95 2br3D1 ASP 31 HB2 0.03 0.03 0.17 -0.04 2.71 2.90 2br3D1 ASP 31 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 2br3D1 ARG 32 H 0.07 0.19 -0.29 -0.55 8.46 7.88 2br3D1 ARG 32 HA 0.16 0.10 0.44 -0.75 4.34 4.29 2br3D1 ARG 32 HB2 0.35 0.13 -0.03 -0.04 1.90 2.31 2br3D1 ARG 32 HB3 0.19 0.12 -0.03 -0.04 1.80 2.04 2br3D1 ARG 32 HG2 0.08 -0.19 -0.24 -0.04 1.67 1.28 2br3D1 ARG 32 HG3 0.11 -0.05 -0.15 -0.04 1.67 1.54 2br3D1 ARG 32 HD2 0.08 0.04 -0.13 -0.04 3.22 3.17 2br3D1 ARG 32 HD3 0.06 0.07 -0.10 -0.04 3.22 3.21 2br3D1 PRO 33 HA 0.05 0.04 0.38 -0.51 4.44 4.40 2br3D1 PRO 33 HB2 -0.01 -0.01 -0.12 -0.04 2.28 2.10 2br3D1 PRO 33 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 2br3D1 PRO 33 HG2 0.01 0.05 -0.12 -0.04 2.03 1.93 2br3D1 PRO 33 HG3 -0.30 0.05 0.01 -0.04 2.03 1.75 2br3D1 PRO 33 HD2 0.33 0.14 0.15 -0.04 3.68 4.27 2br3D1 PRO 33 HD3 0.01 0.12 0.10 -0.04 3.65 3.84 2br3D1 ARG 34 H 0.05 0.11 0.15 -0.55 8.46 8.22 2br3D1 ARG 34 HA 0.10 0.14 0.50 -0.75 4.34 4.33 2br3D1 ARG 34 HB2 0.04 -0.02 0.17 -0.04 1.90 2.05 2br3D1 ARG 34 HB3 0.05 -0.00 0.00 -0.04 1.80 1.81 2br3D1 ARG 34 HG2 0.07 0.05 0.10 -0.04 1.67 1.85 2br3D1 ARG 34 HG3 0.04 -0.01 0.05 -0.04 1.67 1.72 2br3D1 ARG 34 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 2br3D1 ARG 34 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 2br3D1 ASP 35 H 0.06 0.03 -0.25 -0.55 8.40 7.69 2br3D1 ASP 35 HA 0.12 0.19 0.68 -0.75 4.63 4.86 2br3D1 ASP 35 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 2br3D1 ASP 35 HB3 0.05 0.03 -0.03 -0.04 2.70 2.71 2br3D1 TRP 36 H 0.32 0.25 0.03 -0.55 7.97 8.02 2br3D1 TRP 36 HA 0.02 0.10 0.47 -0.75 4.62 4.46 2br3D1 TRP 36 HB2 0.01 0.08 0.01 -0.04 3.23 3.29 2br3D1 TRP 36 HB3 0.05 -0.04 0.01 -0.04 3.23 3.21 2br3D1 TRP 36 HD1 0.07 0.01 -0.38 -0.04 7.22 6.87 2br3D1 TRP 36 HE1 -0.01 0.48 0.03 -0.04 10.20 10.67 2br3D1 TRP 36 HE3 -0.01 0.08 -0.06 -0.04 7.59 7.56 2br3D1 TRP 36 HZ2 -0.03 -0.02 -0.19 -0.04 7.44 7.16 2br3D1 TRP 36 HZ3 -0.02 -0.03 0.05 -0.04 7.13 7.09 2br3D1 TRP 36 HH2 -0.03 -0.01 0.01 -0.04 7.19 7.13 2br3D1 PRO 37 HA 0.06 0.08 0.55 -0.51 4.44 4.61 2br3D1 PRO 37 HB2 -0.04 -0.13 0.00 -0.04 2.28 2.07 2br3D1 PRO 37 HB3 -0.08 0.08 0.09 -0.04 2.02 2.06 2br3D1 PRO 37 HG2 -0.34 -0.02 0.08 -0.04 2.03 1.70 2br3D1 PRO 37 HG3 -0.31 0.07 0.08 -0.04 2.03 1.83 2br3D1 PRO 37 HD2 -1.60 0.12 0.18 -0.04 3.68 2.34 2br3D1 PRO 37 HD3 -0.51 0.26 0.25 -0.04 3.65 3.61 2br3D1 LEU 38 H 0.12 0.15 0.16 -0.55 8.37 8.25 2br3D1 LEU 38 HA 0.38 0.15 0.17 -0.75 4.35 4.30 2br3D1 LEU 38 HB2 0.09 -0.03 0.14 -0.04 1.64 1.80 2br3D1 LEU 38 HB3 0.07 0.02 -0.01 -0.04 1.64 1.67 2br3D1 LEU 38 HG 0.03 0.01 0.03 -0.04 1.64 1.67 2br3D1 LEU 38 HD13 0.26 0.03 -0.03 -0.04 0.93 1.15 2br3D1 LEU 38 HD23 0.04 0.00 0.02 -0.04 0.89 0.91 2br3D1 ASP 39 H 0.10 0.05 -0.18 -0.55 8.40 7.82 2br3D1 ASP 39 HA 0.10 0.12 0.55 -0.75 4.63 4.64 2br3D1 ASP 39 HB2 0.05 0.04 0.08 -0.04 2.71 2.84 2br3D1 ASP 39 HB3 0.04 -0.01 0.08 -0.04 2.70 2.78 2br3D1 ARG 40 H 0.17 0.22 -0.40 -0.55 8.46 7.90 2br3D1 ARG 40 HA 0.20 0.16 0.74 -0.75 4.34 4.69 2br3D1 ARG 40 HB2 0.18 0.09 0.12 -0.04 1.90 2.26 2br3D1 ARG 40 HB3 0.21 -0.02 0.14 -0.04 1.80 2.09 2br3D1 ARG 40 HG2 0.07 0.05 -0.17 -0.04 1.67 1.58 2br3D1 ARG 40 HG3 0.02 -0.08 -0.11 -0.04 1.67 1.46 2br3D1 ARG 40 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 2br3D1 ARG 40 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 2br3D1 TRP 41 H 0.42 0.37 -0.36 -0.55 7.97 7.86 2br3D1 TRP 41 HA 0.25 0.12 0.25 -0.75 4.62 4.49 2br3D1 TRP 41 HB2 0.11 -0.01 0.17 -0.04 3.23 3.46 2br3D1 TRP 41 HB3 0.07 -0.01 0.13 -0.04 3.23 3.38 2br3D1 TRP 41 HD1 0.06 -0.00 -0.02 -0.04 7.22 7.21 2br3D1 TRP 41 HE1 -0.01 0.00 -0.02 -0.04 10.20 10.13 2br3D1 TRP 41 HE3 0.02 -0.05 -0.13 -0.04 7.59 7.38 2br3D1 TRP 41 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.35 2br3D1 TRP 41 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.03 2br3D1 TRP 41 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.09 2br3D1 ALA 42 H 0.31 0.08 -0.18 -0.55 8.40 8.06 2br3D1 ALA 42 HA -0.56 0.17 0.44 -0.75 4.34 3.64 2br3D1 ALA 42 HB3 0.17 0.00 0.04 -0.04 1.41 1.58 2br3D1 GLU 43 H 0.10 0.17 -0.47 -0.55 8.60 7.86 2br3D1 GLU 43 HA -0.03 0.09 0.63 -0.75 4.29 4.23 2br3D1 GLU 43 HB2 0.38 0.14 -0.01 -0.04 2.09 2.56 2br3D1 GLU 43 HB3 0.18 -0.03 0.09 -0.04 1.99 2.18 2br3D1 GLU 43 HG2 0.09 -0.00 -0.03 -0.04 2.34 2.35 2br3D1 GLU 43 HG3 0.14 -0.10 -0.05 -0.04 2.34 2.30 2br3D1 ALA 44 H -0.50 0.25 -0.41 -0.55 8.40 7.20 2br3D1 ALA 44 HA -1.72 0.03 0.31 -0.75 4.34 2.20 2br3D1 ALA 44 HB3 -1.57 0.02 0.05 -0.04 1.41 -0.13 2br3D1 PRO 45 HA -0.24 -0.01 0.44 -0.51 4.44 4.11 2br3D1 PRO 45 HB2 -0.17 -0.03 -0.04 -0.04 2.28 2.00 2br3D1 PRO 45 HB3 -0.14 -0.00 0.12 -0.04 2.02 1.96 2br3D1 PRO 45 HG2 -0.28 0.06 0.04 -0.04 2.03 1.82 2br3D1 PRO 45 HG3 -0.11 0.04 0.07 -0.04 2.03 1.99 2br3D1 PRO 45 HD2 -1.43 0.06 0.20 -0.04 3.68 2.48 2br3D1 PRO 45 HD3 -0.45 0.17 0.22 -0.04 3.65 3.54 2br3D1 ARG 46 H -0.18 -0.01 0.20 -0.55 8.46 7.92 2br3D1 ARG 46 HA -0.22 0.22 0.55 -0.75 4.34 4.14 2br3D1 ARG 46 HB2 -0.13 -0.08 0.05 -0.04 1.90 1.70 2br3D1 ARG 46 HB3 -0.14 -0.01 0.08 -0.04 1.80 1.68 2br3D1 ARG 46 HG2 -0.24 0.14 0.00 -0.04 1.67 1.53 2br3D1 ARG 46 HG3 -0.15 -0.05 0.03 -0.04 1.67 1.46 2br3D1 ARG 46 HD2 -0.30 0.10 -0.04 -0.04 3.22 2.93 2br3D1 ARG 46 HD3 -0.21 -0.01 -0.01 -0.04 3.22 2.95 2br3D1 ASP 47 H -0.13 -0.07 0.02 -0.55 8.40 7.68 2br3D1 ASP 47 HA -0.10 0.11 0.55 -0.75 4.63 4.43 2br3D1 ASP 47 HB2 -0.09 -0.07 0.14 -0.04 2.71 2.65 2br3D1 ASP 47 HB3 -0.08 0.02 0.11 -0.04 2.70 2.70 2br3D1 LEU 48 H -0.14 0.04 0.15 -0.55 8.37 7.87 2br3D1 LEU 48 HA -0.19 0.20 0.12 -0.75 4.35 3.73 2br3D1 LEU 48 HB2 -0.20 0.01 0.11 -0.04 1.64 1.53 2br3D1 LEU 48 HB3 -0.29 -0.05 0.13 -0.04 1.64 1.39 2br3D1 LEU 48 HG -1.12 -0.02 -0.17 -0.04 1.64 0.29 2br3D1 LEU 48 HD13 -0.18 0.02 0.01 -0.04 0.93 0.73 2br3D1 LEU 48 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 2br3D1 GLY 49 H -0.16 -0.01 -0.07 -0.55 8.43 7.65 2br3D1 GLY 49 HA2 -0.03 -0.04 0.20 -0.51 4.01 3.63 2br3D1 GLY 49 HA3 -0.01 0.22 0.40 -0.51 4.01 4.10 2br3D1 TYR 50 H -0.37 0.17 -0.16 -0.55 8.29 7.38 2br3D1 TYR 50 HA -0.01 0.07 0.30 -0.75 4.56 4.16 2br3D1 TYR 50 HB2 -0.02 -0.09 0.17 -0.04 3.06 3.08 2br3D1 TYR 50 HB3 -0.01 0.24 0.08 -0.04 2.98 3.24 2br3D1 TYR 50 HD2 -0.03 0.12 -0.34 -0.04 7.15 6.86 2br3D1 TYR 50 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.70 2br3D1 SER 51 H 0.18 0.16 0.12 -0.55 8.46 8.38 2br3D1 SER 51 HA 0.06 0.04 0.54 -0.75 4.49 4.37 2br3D1 SER 51 HB2 0.09 0.06 0.15 -0.04 3.95 4.20 2br3D1 SER 51 HB3 0.13 0.05 0.17 -0.04 3.93 4.25 2br3D1 ASP 52 H 0.02 0.14 0.19 -0.55 8.40 8.21 2br3D1 ASP 52 HA -0.00 0.19 0.64 -0.75 4.63 4.70 2br3D1 ASP 52 HB2 0.00 0.02 0.19 -0.04 2.71 2.88 2br3D1 ASP 52 HB3 -0.05 0.01 0.13 -0.04 2.70 2.75 2br3D1 PHE 53 H 0.18 0.06 -0.65 -0.55 8.34 7.37 2br3D1 PHE 53 HA 0.02 0.05 0.18 -0.75 4.62 4.12 2br3D1 PHE 53 HB2 0.01 -0.03 0.02 -0.04 3.15 3.11 2br3D1 PHE 53 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 2br3D1 PHE 53 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.18 2br3D1 PHE 53 HE2 0.01 0.05 -0.23 -0.04 7.38 7.17 2br3D1 PHE 53 HZ -0.01 -0.00 -0.58 -0.04 7.32 6.69 2br3D1 SER 54 H -0.31 0.09 -0.14 -0.55 8.46 7.55 2br3D1 SER 54 HA -0.31 0.18 0.62 -0.75 4.49 4.22 2br3D1 SER 54 HB2 -1.16 0.07 -0.09 -0.04 3.95 2.72 2br3D1 SER 54 HB3 -1.12 -0.03 0.05 -0.04 3.93 2.79 2br3D1 PRO 55 HA -0.10 0.16 0.45 -0.51 4.44 4.43 2br3D1 PRO 55 HB2 -0.12 0.02 0.12 -0.04 2.28 2.27 2br3D1 PRO 55 HB3 -0.02 0.08 0.06 -0.04 2.02 2.10 2br3D1 PRO 55 HG2 -1.05 0.02 -0.15 -0.04 2.03 0.80 2br3D1 PRO 55 HG3 -0.24 0.02 -0.05 -0.04 2.03 1.73 2br3D1 PRO 55 HD2 -0.70 0.13 -0.11 -0.04 3.68 2.96 2br3D1 PRO 55 HD3 -0.23 0.03 -0.60 -0.04 3.65 2.81 2br3D1 TYR 56 H -0.09 0.15 -0.50 -0.55 8.29 7.29 2br3D1 TYR 56 HA 0.01 0.11 0.61 -0.75 4.56 4.54 2br3D1 TYR 56 HB2 -0.09 0.22 0.01 -0.04 3.06 3.16 2br3D1 TYR 56 HB3 -0.07 0.01 0.05 -0.04 2.98 2.93 2br3D1 TYR 56 HD2 -0.05 0.07 -0.05 -0.04 7.15 7.08 2br3D1 TYR 56 HE2 -0.02 0.04 -0.00 -0.04 6.85 6.82 2br3D1 GLN 57 H 0.07 0.21 0.19 -0.55 8.47 8.40 2br3D1 GLN 57 HA -0.05 0.17 0.62 -0.75 4.36 4.35 2br3D1 GLN 57 HB2 -0.56 -0.15 -0.18 -0.04 2.15 1.22 2br3D1 GLN 57 HB3 -0.84 0.10 -0.31 -0.04 2.02 0.94 2br3D1 GLN 57 HG2 -0.26 0.10 -0.11 -0.04 2.40 2.09 2br3D1 GLN 57 HG3 -0.16 -0.01 -0.14 -0.04 2.39 2.04 2br3D1 GLN 57 HE21 -0.15 0.02 -0.07 -0.04 6.97 6.73 2br3D1 GLN 57 HE22 -0.11 0.06 -0.06 -0.04 7.69 7.54 2br3D1 TRP 58 H 0.03 0.64 0.08 -0.55 7.97 8.17 2br3D1 TRP 58 HA -0.07 0.10 0.56 -0.75 4.62 4.46 2br3D1 TRP 58 HB2 -0.10 0.03 -0.08 -0.04 3.23 3.04 2br3D1 TRP 58 HB3 -0.03 0.04 0.10 -0.04 3.23 3.30 2br3D1 TRP 58 HD1 0.07 -0.01 -0.20 -0.04 7.22 7.04 2br3D1 TRP 58 HE1 0.07 0.07 -0.09 -0.04 10.20 10.21 2br3D1 TRP 58 HE3 0.02 0.07 0.10 -0.04 7.59 7.74 2br3D1 TRP 58 HZ2 0.05 0.04 -0.03 -0.04 7.44 7.45 2br3D1 TRP 58 HZ3 0.16 -0.01 0.00 -0.04 7.13 7.25 2br3D1 TRP 58 HH2 0.12 0.02 -0.02 -0.04 7.19 7.27 2br3D1 ARG 59 H -0.52 0.18 0.04 -0.55 8.46 7.60 2br3D1 ARG 59 HA -0.31 0.04 0.32 -0.75 4.34 3.64 2br3D1 ARG 59 HB2 -0.20 0.15 -0.19 -0.04 1.90 1.62 2br3D1 ARG 59 HB3 -0.18 0.04 0.21 -0.04 1.80 1.83 2br3D1 ARG 59 HG2 -0.54 -0.00 0.04 -0.04 1.67 1.13 2br3D1 ARG 59 HG3 -1.21 -0.03 -0.12 -0.04 1.67 0.26 2br3D1 ARG 59 HD2 -0.15 0.00 0.02 -0.04 3.22 3.05 2br3D1 ARG 59 HD3 -0.21 0.02 -0.01 -0.04 3.22 2.98 2br3D1 GLY 60 H -0.28 0.01 -0.32 -0.55 8.43 7.30 2br3D1 GLY 60 HA2 -0.25 -0.01 0.19 -0.51 4.01 3.43 2br3D1 GLY 60 HA3 -0.09 0.14 0.34 -0.51 4.01 3.89 2br3D1 LEU 61 H -0.08 0.34 -0.43 -0.55 8.37 7.65 2br3D1 LEU 61 HA 0.01 0.14 0.89 -0.75 4.35 4.64 2br3D1 LEU 61 HB2 0.10 0.08 0.13 -0.04 1.64 1.91 2br3D1 LEU 61 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.57 2br3D1 LEU 61 HG 0.02 0.12 -0.21 -0.04 1.64 1.53 2br3D1 LEU 61 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 2br3D1 LEU 61 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 2br3D1 ARG 62 H 0.08 0.19 0.06 -0.55 8.46 8.24 2br3D1 ARG 62 HA 0.10 0.18 0.51 -0.75 4.34 4.37 2br3D1 ARG 62 HB2 0.10 -0.01 0.07 -0.04 1.90 2.02 2br3D1 ARG 62 HB3 0.13 0.02 -0.06 -0.04 1.80 1.86 2br3D1 ARG 62 HG2 0.28 -0.02 -0.01 -0.04 1.67 1.88 2br3D1 ARG 62 HG3 0.14 -0.05 -0.35 -0.04 1.67 1.37 2br3D1 ARG 62 HD2 0.10 0.08 -0.06 -0.04 3.22 3.31 2br3D1 ARG 62 HD3 0.14 0.03 -0.12 -0.04 3.22 3.24 2br3D1 MET 63 H 0.05 0.66 0.07 -0.55 8.47 8.70 2br3D1 MET 63 HA -0.04 -0.00 0.78 -0.75 4.52 4.50 2br3D1 MET 63 HB2 -0.01 -0.04 -0.36 -0.04 2.15 1.70 2br3D1 MET 63 HB3 -0.18 0.09 -0.19 -0.04 2.03 1.71 2br3D1 MET 63 HG2 0.01 0.10 -0.38 -0.04 2.63 2.32 2br3D1 MET 63 HG3 -0.09 0.09 -0.42 -0.04 2.56 2.10 2br3D1 MET 63 HE3 -0.93 -0.01 -0.09 -0.04 2.10 1.03 2br3D1 LEU 64 H -0.02 0.08 0.04 -0.55 8.37 7.92 2br3D1 LEU 64 HA -0.05 0.19 0.53 -0.75 4.35 4.27 2br3D1 LEU 64 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.58 2br3D1 LEU 64 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 2br3D1 LEU 64 HG 0.12 -0.10 0.00 -0.04 1.64 1.63 2br3D1 LEU 64 HD13 -0.07 0.03 0.03 -0.04 0.93 0.87 2br3D1 LEU 64 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 2br3D1 LYS 65 H -0.18 0.02 -0.17 -0.55 8.42 7.54 2br3D1 LYS 65 HA -0.11 0.05 0.65 -0.75 4.32 4.16 2br3D1 LYS 65 HB2 -0.49 0.01 0.01 -0.04 1.87 1.37 2br3D1 LYS 65 HB3 -0.24 -0.02 -0.11 -0.04 1.79 1.37 2br3D1 LYS 65 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.35 2br3D1 LYS 65 HG3 -0.14 -0.08 -0.04 -0.04 1.46 1.16 2br3D1 LYS 65 HD2 -0.50 0.02 -0.07 -0.04 1.69 1.10 2br3D1 LYS 65 HD3 -0.07 0.01 -0.11 -0.04 1.68 1.47 2br3D1 LYS 65 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.79 2br3D1 LYS 65 HE3 -0.07 0.06 -0.08 -0.04 2.99 2.85 2br3D1 ASP 66 H -0.14 0.03 0.17 -0.55 8.40 7.91 2br3D1 ASP 66 HA -0.54 0.26 0.33 -0.75 4.63 3.93 2br3D1 ASP 66 HB2 -0.40 0.08 0.17 -0.04 2.71 2.51 2br3D1 ASP 66 HB3 -0.06 0.17 0.08 -0.04 2.70 2.85 2br3D1 PRO 67 HA -0.28 0.11 0.27 -0.51 4.44 4.03 2br3D1 PRO 67 HB2 -0.18 0.02 0.05 -0.04 2.28 2.13 2br3D1 PRO 67 HB3 -0.16 0.09 0.10 -0.04 2.02 2.00 2br3D1 PRO 67 HG2 -0.36 0.09 0.09 -0.04 2.03 1.81 2br3D1 PRO 67 HG3 -0.59 0.10 0.10 -0.04 2.03 1.59 2br3D1 PRO 67 HD2 -0.56 0.09 0.19 -0.04 3.68 3.36 2br3D1 PRO 67 HD3 -1.91 0.18 0.22 -0.04 3.65 2.10 2br3D1 ASP 68 H -0.16 0.10 -0.20 -0.55 8.40 7.59 2br3D1 ASP 68 HA -0.06 0.17 0.60 -0.75 4.63 4.59 2br3D1 ASP 68 HB2 -0.07 -0.11 0.13 -0.04 2.71 2.62 2br3D1 ASP 68 HB3 -0.04 0.12 0.11 -0.04 2.70 2.85 2br3D1 THR 69 H -0.11 0.15 -0.11 -0.55 8.28 7.67 2br3D1 THR 69 HA -0.05 0.05 0.50 -0.75 4.39 4.14 2br3D1 THR 69 HB -0.10 0.17 0.01 -0.04 4.32 4.36 2br3D1 THR 69 HG23 0.14 0.02 -0.10 -0.04 1.22 1.23 2br3D1 GLN 70 H -0.18 0.41 -0.30 -0.55 8.47 7.85 2br3D1 GLN 70 HA -0.07 0.03 0.37 -0.75 4.36 3.93 2br3D1 GLN 70 HB2 -0.17 0.14 0.05 -0.04 2.15 2.12 2br3D1 GLN 70 HB3 -0.06 0.01 -0.06 -0.04 2.02 1.88 2br3D1 GLN 70 HG2 -1.58 -0.04 -0.10 -0.04 2.40 0.64 2br3D1 GLN 70 HG3 -0.57 0.08 -0.28 -0.04 2.39 1.58 2br3D1 GLN 70 HE21 -0.33 -0.03 -0.08 -0.04 6.97 6.49 2br3D1 GLN 70 HE22 -0.47 0.29 -0.22 -0.04 7.69 7.25 2br3D1 ALA 71 H -0.01 0.37 -0.25 -0.55 8.40 7.97 2br3D1 ALA 71 HA 0.06 0.04 0.37 -0.75 4.34 4.06 2br3D1 ALA 71 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 2br3D1 VAL 72 H 0.02 0.36 -0.24 -0.55 8.24 7.82 2br3D1 VAL 72 HA 0.03 0.06 0.39 -0.75 4.13 3.86 2br3D1 VAL 72 HB -0.14 0.07 0.15 -0.04 2.12 2.16 2br3D1 VAL 72 HG13 -0.30 -0.01 -0.16 -0.04 0.97 0.46 2br3D1 VAL 72 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 2br3D1 TYR 73 H 0.16 0.52 -0.12 -0.55 8.29 8.30 2br3D1 TYR 73 HA -0.04 0.01 0.37 -0.75 4.56 4.14 2br3D1 TYR 73 HB2 0.46 0.09 0.11 -0.04 3.06 3.68 2br3D1 TYR 73 HB3 0.38 0.01 -0.07 -0.04 2.98 3.26 2br3D1 TYR 73 HD2 0.08 0.05 -0.08 -0.04 7.15 7.16 2br3D1 TYR 73 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.71 2br3D1 HIS 74 H 0.35 0.58 -0.26 -0.55 8.41 8.53 2br3D1 HIS 74 HA 0.00 0.02 0.39 -0.75 4.63 4.29 2br3D1 HIS 74 HB2 0.12 -0.01 0.06 -0.04 3.26 3.40 2br3D1 HIS 74 HB3 0.08 0.16 0.14 -0.04 3.20 3.55 2br3D1 HIS 74 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.86 2br3D1 HIS 74 HE1 -0.31 0.00 -0.07 -0.04 7.75 7.33 2br3D1 ASP 75 H 0.20 0.45 -0.21 -0.55 8.40 8.29 2br3D1 ASP 75 HA 0.33 0.05 0.49 -0.75 4.63 4.75 2br3D1 ASP 75 HB2 0.15 0.14 0.12 -0.04 2.71 3.08 2br3D1 ASP 75 HB3 0.31 -0.05 0.00 -0.04 2.70 2.92 2br3D1 MET 76 H -0.12 0.37 -0.22 -0.55 8.47 7.96 2br3D1 MET 76 HA -0.21 0.02 0.41 -0.75 4.52 3.98 2br3D1 MET 76 HB2 -0.66 0.05 0.08 -0.04 2.15 1.58 2br3D1 MET 76 HB3 -0.18 0.10 0.10 -0.04 2.03 2.01 2br3D1 MET 76 HG2 -0.43 0.03 -0.06 -0.04 2.63 2.13 2br3D1 MET 76 HG3 -0.75 -0.04 0.00 -0.04 2.56 1.72 2br3D1 MET 76 HE3 -0.62 -0.02 -0.07 -0.04 2.10 1.34 2br3D1 LEU 77 H -0.02 0.50 -0.21 -0.55 8.37 8.10 2br3D1 LEU 77 HA -0.05 0.03 0.31 -0.75 4.35 3.89 2br3D1 LEU 77 HB2 -0.09 0.10 0.13 -0.04 1.64 1.75 2br3D1 LEU 77 HB3 -0.07 0.03 -0.10 -0.04 1.64 1.47 2br3D1 LEU 77 HG -0.08 0.04 -0.04 -0.04 1.64 1.51 2br3D1 LEU 77 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.81 2br3D1 LEU 77 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.62 2br3D1 TRP 78 H 0.13 0.38 -0.19 -0.55 7.97 7.75 2br3D1 TRP 78 HA -0.08 0.07 0.39 -0.75 4.62 4.25 2br3D1 TRP 78 HB2 -0.19 0.05 0.14 -0.04 3.23 3.18 2br3D1 TRP 78 HB3 0.00 0.01 0.13 -0.04 3.23 3.34 2br3D1 TRP 78 HD1 0.06 -0.02 -0.09 -0.04 7.22 7.12 2br3D1 TRP 78 HE1 0.04 -0.05 -0.02 -0.04 10.20 10.13 2br3D1 TRP 78 HE3 -0.10 -0.01 0.02 -0.04 7.59 7.47 2br3D1 TRP 78 HZ2 0.02 -0.05 0.01 -0.04 7.44 7.38 2br3D1 TRP 78 HZ3 -0.02 0.08 0.08 -0.04 7.13 7.23 2br3D1 TRP 78 HH2 0.01 -0.00 0.03 -0.04 7.19 7.18 2br3D1 GLU 79 H 0.14 0.38 -0.32 -0.55 8.60 8.25 2br3D1 GLU 79 HA -0.04 0.06 0.43 -0.75 4.29 3.99 2br3D1 GLU 79 HB2 0.21 -0.04 0.08 -0.04 2.09 2.29 2br3D1 GLU 79 HB3 0.18 0.05 0.13 -0.04 1.99 2.30 2br3D1 GLU 79 HG2 0.10 0.05 -0.28 -0.04 2.34 2.17 2br3D1 GLU 79 HG3 0.09 -0.04 0.02 -0.04 2.34 2.37 2br3D1 LEU 80 H 0.01 0.46 -0.06 -0.55 8.37 8.23 2br3D1 LEU 80 HA 0.04 0.06 0.52 -0.75 4.35 4.21 2br3D1 LEU 80 HB2 0.09 -0.06 0.08 -0.04 1.64 1.71 2br3D1 LEU 80 HB3 0.01 0.05 -0.01 -0.04 1.64 1.65 2br3D1 LEU 80 HG 0.31 -0.04 0.01 -0.04 1.64 1.88 2br3D1 LEU 80 HD13 0.07 -0.03 -0.21 -0.04 0.93 0.72 2br3D1 LEU 80 HD23 0.11 0.01 0.04 -0.04 0.89 1.01 2br3D1 ARG 81 H -0.07 0.38 -0.17 -0.55 8.46 8.05 2br3D1 ARG 81 HA -0.09 0.10 0.29 -0.75 4.34 3.89 2br3D1 ARG 81 HB2 -0.09 0.04 -0.12 -0.04 1.90 1.70 2br3D1 ARG 81 HB3 -0.10 -0.07 0.09 -0.04 1.80 1.68 2br3D1 ARG 81 HG2 -0.27 0.05 -0.00 -0.04 1.67 1.41 2br3D1 ARG 81 HG3 -0.22 0.06 -0.30 -0.04 1.67 1.16 2br3D1 ARG 81 HD2 -0.35 -0.01 -0.02 -0.04 3.22 2.80 2br3D1 ARG 81 HD3 -0.17 -0.06 -0.06 -0.04 3.22 2.90 2br3D1 PRO 82 HA -0.01 0.04 0.11 -0.51 4.44 4.07 2br3D1 PRO 82 HB2 -0.07 0.01 -0.24 -0.04 2.28 1.94 2br3D1 PRO 82 HB3 -0.03 -0.06 -0.21 -0.04 2.02 1.68 2br3D1 PRO 82 HG2 -0.09 0.02 -0.11 -0.04 2.03 1.81 2br3D1 PRO 82 HG3 -0.09 -0.06 -0.11 -0.04 2.03 1.73 2br3D1 PRO 82 HD2 -0.06 0.12 0.09 -0.04 3.68 3.79 2br3D1 PRO 82 HD3 -0.04 0.04 -0.08 -0.04 3.65 3.53 2br3D1 ARG 83 H -0.01 0.31 0.13 -0.55 8.46 8.33 2br3D1 ARG 83 HA -0.03 0.25 0.78 -0.75 4.34 4.59 2br3D1 ARG 83 HB2 0.00 0.05 -0.46 -0.04 1.90 1.45 2br3D1 ARG 83 HB3 0.00 -0.14 -0.02 -0.04 1.80 1.60 2br3D1 ARG 83 HG2 0.00 0.07 -0.15 -0.04 1.67 1.55 2br3D1 ARG 83 HG3 0.02 0.05 -0.10 -0.04 1.67 1.60 2br3D1 ARG 83 HD2 -0.01 0.21 0.15 -0.04 3.22 3.53 2br3D1 ARG 83 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 2br3D1 THR 84 H -0.06 0.36 0.16 -0.55 8.28 8.19 2br3D1 THR 84 HA -0.06 0.26 0.98 -0.75 4.39 4.81 2br3D1 THR 84 HB -0.10 -0.08 0.08 -0.04 4.32 4.17 2br3D1 THR 84 HG23 -0.04 -0.03 -0.14 -0.04 1.22 0.98 2br3D1 ILE 85 H -0.11 0.65 0.26 -0.55 8.25 8.50 2br3D1 ILE 85 HA -0.21 0.16 1.07 -0.75 4.18 4.45 2br3D1 ILE 85 HB -0.29 -0.03 0.12 -0.04 1.89 1.65 2br3D1 ILE 85 HG12 -0.33 -0.01 -0.07 -0.04 1.49 1.04 2br3D1 ILE 85 HG13 -0.20 0.02 -0.44 -0.04 1.21 0.54 2br3D1 ILE 85 HG23 -0.91 -0.02 -0.14 -0.04 0.93 -0.18 2br3D1 ILE 85 HD13 -0.44 0.00 -0.12 -0.04 0.88 0.28 2br3D1 VAL 86 H -0.16 0.58 0.29 -0.55 8.24 8.40 2br3D1 VAL 86 HA -0.14 0.19 1.00 -0.75 4.13 4.42 2br3D1 VAL 86 HB -0.32 -0.11 0.17 -0.04 2.12 1.81 2br3D1 VAL 86 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.56 2br3D1 VAL 86 HG23 0.04 0.03 -0.12 -0.04 0.95 0.86 2br3D1 GLU 87 H -0.15 0.83 0.38 -0.55 8.60 9.12 2br3D1 GLU 87 HA -0.21 0.13 1.00 -0.75 4.29 4.45 2br3D1 GLU 87 HB2 -0.05 0.11 0.14 -0.04 2.09 2.25 2br3D1 GLU 87 HB3 -0.02 0.02 0.01 -0.04 1.99 1.95 2br3D1 GLU 87 HG2 -0.12 0.05 -0.18 -0.04 2.34 2.05 2br3D1 GLU 87 HG3 0.13 -0.08 -0.15 -0.04 2.34 2.20 2br3D1 LEU 88 H -0.25 0.73 0.37 -0.55 8.37 8.68 2br3D1 LEU 88 HA -0.04 0.10 0.80 -0.75 4.35 4.45 2br3D1 LEU 88 HB2 -0.31 0.11 0.13 -0.04 1.64 1.54 2br3D1 LEU 88 HB3 -0.02 -0.30 0.28 -0.04 1.64 1.55 2br3D1 LEU 88 HG 0.26 0.09 -0.04 -0.04 1.64 1.91 2br3D1 LEU 88 HD13 0.30 -0.02 -0.03 -0.04 0.93 1.13 2br3D1 LEU 88 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 2br3D1 GLY 89 H 0.00 0.62 0.31 -0.55 8.43 8.82 2br3D1 GLY 89 HA2 0.01 -0.13 0.47 -0.51 4.01 3.85 2br3D1 GLY 89 HA3 -0.03 0.12 0.57 -0.51 4.01 4.16 2br3D1 VAL 90 H 0.05 -0.02 0.11 -0.55 8.24 7.83 2br3D1 VAL 90 HA 0.05 0.23 0.73 -0.75 4.13 4.39 2br3D1 VAL 90 HB 0.04 -0.03 -0.03 -0.04 2.12 2.06 2br3D1 VAL 90 HG13 0.03 0.04 -0.25 -0.04 0.97 0.75 2br3D1 VAL 90 HG23 0.02 0.05 -0.28 -0.04 0.95 0.70 2br3D1 TYR 91 H 0.14 0.01 0.10 -0.55 8.29 8.00 2br3D1 TYR 91 HA 0.03 0.06 0.30 -0.75 4.56 4.20 2br3D1 TYR 91 HB2 0.03 0.03 -0.07 -0.04 3.06 3.01 2br3D1 TYR 91 HB3 0.03 0.04 0.21 -0.04 2.98 3.21 2br3D1 TYR 91 HD2 0.05 -0.08 0.04 -0.04 7.15 7.12 2br3D1 TYR 91 HE2 0.09 0.06 -0.08 -0.04 6.85 6.88 2br3D1 ASN 92 H -0.06 0.15 0.20 -0.55 8.53 8.27 2br3D1 ASN 92 HA -0.27 0.36 0.26 -0.75 4.76 4.35 2br3D1 ASN 92 HB2 -0.15 0.11 0.22 -0.04 2.88 3.02 2br3D1 ASN 92 HB3 -0.52 0.03 0.16 -0.04 2.79 2.42 2br3D1 ASN 92 HD21 0.04 0.76 0.03 -0.04 7.03 7.82 2br3D1 ASN 92 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.74 2br3D1 GLY 93 H 0.03 0.32 -0.25 -0.55 8.43 7.97 2br3D1 GLY 93 HA2 0.03 0.03 0.23 -0.51 4.01 3.80 2br3D1 GLY 93 HA3 0.02 0.14 0.51 -0.51 4.01 4.17 2br3D1 GLY 94 H 0.03 0.14 -0.21 -0.55 8.43 7.84 2br3D1 GLY 94 HA2 0.08 0.12 0.28 -0.51 4.01 3.99 2br3D1 GLY 94 HA3 0.04 0.36 0.26 -0.51 4.01 4.16 2br3D1 SER 95 H 0.02 0.08 -0.16 -0.55 8.46 7.85 2br3D1 SER 95 HA -0.13 0.09 0.49 -0.75 4.49 4.19 2br3D1 SER 95 HB2 0.05 0.01 0.05 -0.04 3.95 4.02 2br3D1 SER 95 HB3 0.11 0.08 -0.11 -0.04 3.93 3.97 2br3D1 LEU 96 H 0.07 0.08 -0.28 -0.55 8.37 7.70 2br3D1 LEU 96 HA 0.16 0.07 0.38 -0.75 4.35 4.21 2br3D1 LEU 96 HB2 0.06 0.14 0.11 -0.04 1.64 1.91 2br3D1 LEU 96 HB3 0.06 0.08 -0.12 -0.04 1.64 1.62 2br3D1 LEU 96 HG 0.04 0.05 -0.17 -0.04 1.64 1.52 2br3D1 LEU 96 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 2br3D1 LEU 96 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.80 2br3D1 ALA 97 H 0.08 0.38 -0.16 -0.55 8.40 8.16 2br3D1 ALA 97 HA 0.09 0.13 0.36 -0.75 4.34 4.16 2br3D1 ALA 97 HB3 0.17 0.02 0.04 -0.04 1.41 1.61 2br3D1 TRP 98 H 0.04 0.31 -0.34 -0.55 7.97 7.44 2br3D1 TRP 98 HA -0.94 0.04 0.46 -0.75 4.62 3.41 2br3D1 TRP 98 HB2 -0.81 0.07 0.10 -0.04 3.23 2.56 2br3D1 TRP 98 HB3 -0.66 0.03 0.18 -0.04 3.23 2.74 2br3D1 TRP 98 HD1 -3.43 -0.01 -0.00 -0.04 7.22 3.74 2br3D1 TRP 98 HE1 -0.75 0.00 -0.05 -0.04 10.20 9.36 2br3D1 TRP 98 HE3 -1.52 0.05 -0.04 -0.04 7.59 6.04 2br3D1 TRP 98 HZ2 -0.19 0.04 -0.05 -0.04 7.44 7.19 2br3D1 TRP 98 HZ3 -1.14 -0.02 -0.09 -0.04 7.13 5.85 2br3D1 TRP 98 HH2 -0.06 0.00 0.00 -0.04 7.19 7.09 2br3D1 PHE 99 H -0.10 0.62 -0.03 -0.55 8.34 8.28 2br3D1 PHE 99 HA -0.66 -0.02 0.34 -0.75 4.62 3.53 2br3D1 PHE 99 HB2 -0.11 0.10 0.12 -0.04 3.15 3.22 2br3D1 PHE 99 HB3 -0.19 0.02 -0.07 -0.04 3.06 2.78 2br3D1 PHE 99 HD2 -0.25 0.01 -0.10 -0.04 7.28 6.90 2br3D1 PHE 99 HE2 -0.27 -0.04 -0.09 -0.04 7.38 6.94 2br3D1 PHE 99 HZ -1.33 -0.06 -0.08 -0.04 7.32 5.81 2br3D1 ARG 100 H -0.00 0.37 -0.41 -0.55 8.46 7.87 2br3D1 ARG 100 HA -0.03 0.10 0.48 -0.75 4.34 4.14 2br3D1 ARG 100 HB2 0.02 0.03 0.05 -0.04 1.90 1.96 2br3D1 ARG 100 HB3 0.03 0.02 0.08 -0.04 1.80 1.89 2br3D1 ARG 100 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 2br3D1 ARG 100 HG3 0.02 0.13 -0.08 -0.04 1.67 1.70 2br3D1 ARG 100 HD2 0.02 -0.11 -0.37 -0.04 3.22 2.72 2br3D1 ARG 100 HD3 0.02 0.06 -0.06 -0.04 3.22 3.20 2br3D1 ASP 101 H -0.04 0.56 -0.05 -0.55 8.40 8.32 2br3D1 ASP 101 HA 0.05 0.03 0.46 -0.75 4.63 4.42 2br3D1 ASP 101 HB2 0.15 0.07 0.21 -0.04 2.71 3.10 2br3D1 ASP 101 HB3 0.32 -0.09 0.05 -0.04 2.70 2.94 2br3D1 LEU 102 H -0.37 0.50 -0.28 -0.55 8.37 7.67 2br3D1 LEU 102 HA -0.18 0.00 0.30 -0.75 4.35 3.72 2br3D1 LEU 102 HB2 -0.81 0.13 0.08 -0.04 1.64 1.00 2br3D1 LEU 102 HB3 -0.44 0.01 -0.11 -0.04 1.64 1.05 2br3D1 LEU 102 HG -1.18 0.01 -0.03 -0.04 1.64 0.39 2br3D1 LEU 102 HD13 -1.00 -0.02 -0.08 -0.04 0.93 -0.22 2br3D1 LEU 102 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.72 2br3D1 THR 103 H -0.17 0.45 -0.13 -0.55 8.28 7.89 2br3D1 THR 103 HA -0.06 -0.01 0.44 -0.75 4.39 4.01 2br3D1 THR 103 HB -0.05 0.04 -0.02 -0.04 4.32 4.24 2br3D1 THR 103 HG23 -0.10 0.01 -0.03 -0.04 1.22 1.07 2br3D1 LYS 104 H -0.04 0.27 -0.56 -0.55 8.42 7.54 2br3D1 LYS 104 HA 0.00 0.13 0.51 -0.75 4.32 4.21 2br3D1 LYS 104 HB2 0.00 0.26 0.18 -0.04 1.87 2.28 2br3D1 LYS 104 HB3 0.02 -0.04 0.06 -0.04 1.79 1.80 2br3D1 LYS 104 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2br3D1 LYS 104 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 2br3D1 LYS 104 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2br3D1 LYS 104 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 2br3D1 LYS 104 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2br3D1 LYS 104 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2br3D1 ILE 105 H 0.01 0.47 0.06 -0.55 8.25 8.24 2br3D1 ILE 105 HA 0.04 0.04 0.51 -0.75 4.18 4.01 2br3D1 ILE 105 HB 0.04 -0.04 0.00 -0.04 1.89 1.86 2br3D1 ILE 105 HG12 0.00 0.22 0.23 -0.04 1.49 1.89 2br3D1 ILE 105 HG13 0.03 -0.06 -0.02 -0.04 1.21 1.12 2br3D1 ILE 105 HG23 0.05 -0.02 0.06 -0.04 0.93 0.98 2br3D1 ILE 105 HD13 0.08 -0.02 -0.02 -0.04 0.88 0.89 2br3D1 MET 106 H 0.03 0.37 -0.38 -0.55 8.47 7.94 2br3D1 MET 106 HA 0.26 0.03 0.48 -0.75 4.52 4.54 2br3D1 MET 106 HB2 0.06 0.05 0.08 -0.04 2.15 2.30 2br3D1 MET 106 HB3 0.22 -0.02 0.03 -0.04 2.03 2.21 2br3D1 MET 106 HG2 0.32 -0.06 0.00 -0.04 2.63 2.85 2br3D1 MET 106 HG3 0.03 0.10 0.03 -0.04 2.56 2.67 2br3D1 MET 106 HE3 -0.52 -0.02 0.00 -0.04 2.10 1.52 2br3D1 GLY 107 H 0.04 0.35 -0.47 -0.55 8.43 7.80 2br3D1 GLY 107 HA2 0.02 0.01 0.27 -0.51 4.01 3.81 2br3D1 GLY 107 HA3 0.03 0.03 0.51 -0.51 4.01 4.08 2br3D1 ILE 108 H 0.00 0.14 -0.23 -0.55 8.25 7.61 2br3D1 ILE 108 HA -0.04 0.03 0.51 -0.75 4.18 3.94 2br3D1 ILE 108 HB -0.04 -0.05 0.05 -0.04 1.89 1.81 2br3D1 ILE 108 HG12 -0.09 0.03 -0.08 -0.04 1.49 1.31 2br3D1 ILE 108 HG13 -0.06 0.02 -0.20 -0.04 1.21 0.92 2br3D1 ILE 108 HG23 -0.05 -0.02 -0.36 -0.04 0.93 0.46 2br3D1 ILE 108 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 2br3D1 ASP 109 H -0.03 0.15 0.09 -0.55 8.40 8.06 2br3D1 ASP 109 HA -0.01 0.10 0.71 -0.75 4.63 4.67 2br3D1 ASP 109 HB2 -0.01 0.01 0.08 -0.04 2.71 2.75 2br3D1 ASP 109 HB3 -0.01 -0.01 0.23 -0.04 2.70 2.87 2br3D1 CYS 110 H -0.02 0.27 0.03 -0.55 8.50 8.23 2br3D1 CYS 110 HA -0.03 0.43 0.93 -0.75 4.58 5.15 2br3D1 CYS 110 HB2 -0.05 0.08 -0.29 -0.04 2.97 2.67 2br3D1 CYS 110 HB3 -0.05 -0.07 -0.10 -0.04 2.97 2.70 2br3D1 GLN 111 H -0.03 0.58 0.32 -0.55 8.47 8.79 2br3D1 GLN 111 HA -0.01 0.18 0.95 -0.75 4.36 4.73 2br3D1 GLN 111 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.24 2br3D1 GLN 111 HB3 0.00 0.00 -0.03 -0.04 2.02 1.95 2br3D1 GLN 111 HG2 -0.00 0.06 -0.05 -0.04 2.40 2.37 2br3D1 GLN 111 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 2br3D1 GLN 111 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.84 2br3D1 GLN 111 HE22 0.00 0.03 -0.11 -0.04 7.69 7.57 2br3D1 VAL 112 H -0.01 0.71 0.29 -0.55 8.24 8.67 2br3D1 VAL 112 HA -0.07 0.18 0.99 -0.75 4.13 4.47 2br3D1 VAL 112 HB 0.01 0.03 0.19 -0.04 2.12 2.31 2br3D1 VAL 112 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 2br3D1 VAL 112 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2br3D1 ILE 113 H -0.06 0.69 0.43 -0.55 8.25 8.75 2br3D1 ILE 113 HA 0.03 0.23 0.99 -0.75 4.18 4.67 2br3D1 ILE 113 HB -0.04 -0.02 0.09 -0.04 1.89 1.87 2br3D1 ILE 113 HG12 0.04 0.01 -0.08 -0.04 1.49 1.42 2br3D1 ILE 113 HG13 0.01 0.07 -0.56 -0.04 1.21 0.69 2br3D1 ILE 113 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.64 2br3D1 ILE 113 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 2br3D1 GLY 114 H 0.04 0.68 0.32 -0.55 8.43 8.92 2br3D1 GLY 114 HA2 -0.01 0.28 1.03 -0.51 4.01 4.80 2br3D1 GLY 114 HA3 0.02 -0.08 0.33 -0.51 4.01 3.78 2br3D1 ILE 115 H -0.02 0.57 0.28 -0.55 8.25 8.54 2br3D1 ILE 115 HA 0.05 0.39 0.99 -0.75 4.18 4.86 2br3D1 ILE 115 HB 0.03 -0.09 0.10 -0.04 1.89 1.88 2br3D1 ILE 115 HG12 -0.05 0.10 -0.15 -0.04 1.49 1.34 2br3D1 ILE 115 HG13 -0.02 -0.06 -0.34 -0.04 1.21 0.75 2br3D1 ILE 115 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.56 2br3D1 ILE 115 HD13 0.10 0.01 -0.16 -0.04 0.88 0.78 2br3D1 ASP 116 H 0.01 0.66 0.37 -0.55 8.40 8.89 2br3D1 ASP 116 HA 0.01 -0.02 0.48 -0.75 4.63 4.35 2br3D1 ASP 116 HB2 0.02 0.09 -0.16 -0.04 2.71 2.62 2br3D1 ASP 116 HB3 0.02 0.07 -0.21 -0.04 2.70 2.54 2br3D1 ARG 117 H 0.01 0.06 0.22 -0.55 8.46 8.20 2br3D1 ARG 117 HA -0.01 0.17 0.71 -0.75 4.34 4.45 2br3D1 ARG 117 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 2br3D1 ARG 117 HB3 -0.01 0.10 0.20 -0.04 1.80 2.05 2br3D1 ARG 117 HG2 0.01 -0.06 0.20 -0.04 1.67 1.78 2br3D1 ARG 117 HG3 0.02 -0.07 0.15 -0.04 1.67 1.73 2br3D1 ARG 117 HD2 0.01 0.04 0.01 -0.04 3.22 3.25 2br3D1 ARG 117 HD3 0.01 -0.06 0.07 -0.04 3.22 3.20 2br3D1 ASP 118 H 0.02 0.07 0.02 -0.55 8.40 7.97 2br3D1 ASP 118 HA 0.01 0.21 0.94 -0.75 4.63 5.04 2br3D1 ASP 118 HB2 0.02 0.06 0.05 -0.04 2.71 2.81 2br3D1 ASP 118 HB3 0.04 -0.01 0.22 -0.04 2.70 2.90 2br3D1 LEU 119 H 0.01 0.30 -0.01 -0.55 8.37 8.12 2br3D1 LEU 119 HA 0.02 0.12 0.69 -0.75 4.35 4.43 2br3D1 LEU 119 HB2 0.00 0.05 0.01 -0.04 1.64 1.65 2br3D1 LEU 119 HB3 0.00 0.06 0.09 -0.04 1.64 1.75 2br3D1 LEU 119 HG 0.01 0.06 -0.20 -0.04 1.64 1.47 2br3D1 LEU 119 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.72 2br3D1 LEU 119 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2br3D1 SER 120 H 0.01 0.04 -0.22 -0.55 8.46 7.75 2br3D1 SER 120 HA 0.00 0.15 0.29 -0.75 4.49 4.18 2br3D1 SER 120 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 2br3D1 SER 120 HB3 0.01 -0.02 0.07 -0.04 3.93 3.96 2br3D1 ARG 121 H 0.00 0.00 -0.43 -0.55 8.46 7.48 2br3D1 ARG 121 HA -0.04 0.13 0.41 -0.75 4.34 4.08 2br3D1 ARG 121 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.77 2br3D1 ARG 121 HB3 -0.28 -0.02 -0.20 -0.04 1.80 1.26 2br3D1 ARG 121 HG2 0.07 0.01 -0.05 -0.04 1.67 1.66 2br3D1 ARG 121 HG3 0.03 0.05 -0.06 -0.04 1.67 1.64 2br3D1 ARG 121 HD2 0.08 0.00 -0.06 -0.04 3.22 3.20 2br3D1 ARG 121 HD3 0.08 -0.05 -0.04 -0.04 3.22 3.17 2br3D1 CYS 122 H -0.03 0.20 -0.40 -0.55 8.50 7.72 2br3D1 CYS 122 HA -0.07 -0.01 0.28 -0.75 4.58 4.02 2br3D1 CYS 122 HB2 -0.01 -0.07 0.02 -0.04 2.97 2.87 2br3D1 CYS 122 HB3 -0.01 0.08 0.04 -0.04 2.97 3.04 2br3D1 GLN 123 H -0.04 0.59 0.28 -0.55 8.47 8.76 2br3D1 GLN 123 HA -0.02 0.19 0.63 -0.75 4.36 4.40 2br3D1 GLN 123 HB2 -0.03 0.01 0.12 -0.04 2.15 2.21 2br3D1 GLN 123 HB3 -0.02 -0.05 0.15 -0.04 2.02 2.06 2br3D1 GLN 123 HG2 -0.10 0.12 0.04 -0.04 2.40 2.43 2br3D1 GLN 123 HG3 -0.06 0.01 -0.09 -0.04 2.39 2.20 2br3D1 GLN 123 HE21 -0.04 -0.09 -0.12 -0.04 6.97 6.69 2br3D1 GLN 123 HE22 -0.09 0.54 -0.12 -0.04 7.69 7.97 2br3D1 ILE 124 H -0.00 0.01 -0.10 -0.55 8.25 7.61 2br3D1 ILE 124 HA 0.02 0.12 0.45 -0.75 4.18 4.02 2br3D1 ILE 124 HB 0.02 -0.06 -0.01 -0.04 1.89 1.80 2br3D1 ILE 124 HG12 0.05 0.05 -0.05 -0.04 1.49 1.50 2br3D1 ILE 124 HG13 0.02 -0.07 0.04 -0.04 1.21 1.16 2br3D1 ILE 124 HG23 0.03 0.05 -0.20 -0.04 0.93 0.78 2br3D1 ILE 124 HD13 0.04 0.04 -0.00 -0.04 0.88 0.91 2br3D1 PRO 125 HA 0.00 0.08 0.47 -0.51 4.44 4.48 2br3D1 PRO 125 HB2 0.00 -0.14 0.02 -0.04 2.28 2.12 2br3D1 PRO 125 HB3 0.00 0.09 0.11 -0.04 2.02 2.19 2br3D1 PRO 125 HG2 0.01 -0.05 0.04 -0.04 2.03 1.98 2br3D1 PRO 125 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2br3D1 PRO 125 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2br3D1 PRO 125 HD3 0.01 0.32 0.28 -0.04 3.65 4.22 2br3D1 ALA 126 H 0.00 0.16 0.15 -0.55 8.40 8.17 2br3D1 ALA 126 HA 0.01 0.11 0.32 -0.75 4.34 4.03 2br3D1 ALA 126 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 2br3D1 SER 127 H 0.01 0.03 -0.43 -0.55 8.46 7.52 2br3D1 SER 127 HA 0.01 0.07 0.23 -0.75 4.49 4.04 2br3D1 SER 127 HB2 0.00 0.02 0.10 -0.04 3.95 4.04 2br3D1 SER 127 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2br3D1 ASP 128 H 0.01 0.52 -0.62 -0.55 8.40 7.77 2br3D1 ASP 128 HA 0.02 0.15 0.81 -0.75 4.63 4.86 2br3D1 ASP 128 HB2 0.02 -0.07 -0.15 -0.04 2.71 2.47 2br3D1 ASP 128 HB3 0.03 0.08 0.04 -0.04 2.70 2.80 2br3D1 MET 129 H 0.02 0.27 -0.13 -0.55 8.47 8.08 2br3D1 MET 129 HA 0.03 0.18 0.55 -0.75 4.52 4.52 2br3D1 MET 129 HB2 0.01 0.13 0.12 -0.04 2.15 2.37 2br3D1 MET 129 HB3 0.02 0.05 0.20 -0.04 2.03 2.25 2br3D1 MET 129 HG2 0.02 0.07 -0.27 -0.04 2.63 2.40 2br3D1 MET 129 HG3 0.01 -0.06 -0.06 -0.04 2.56 2.41 2br3D1 MET 129 HE3 0.02 0.04 -0.13 -0.04 2.10 1.98 2br3D1 GLU 130 H 0.02 0.10 -0.32 -0.55 8.60 7.86 2br3D1 GLU 130 HA 0.01 -0.01 0.46 -0.75 4.29 4.00 2br3D1 GLU 130 HB2 0.01 -0.02 0.06 -0.04 2.09 2.11 2br3D1 GLU 130 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 2br3D1 GLU 130 HG2 0.01 0.07 -0.19 -0.04 2.34 2.20 2br3D1 GLU 130 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 2br3D1 ASN 131 H 0.01 0.08 0.23 -0.55 8.53 8.31 2br3D1 ASN 131 HA 0.01 -0.02 0.37 -0.75 4.76 4.36 2br3D1 ASN 131 HB2 0.01 0.21 0.31 -0.04 2.88 3.36 2br3D1 ASN 131 HB3 0.00 0.11 0.44 -0.04 2.79 3.30 2br3D1 ASN 131 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 2br3D1 ASN 131 HD22 0.00 0.08 -0.04 -0.04 7.74 7.75 2br3D1 ILE 132 H 0.02 0.52 -0.04 -0.55 8.25 8.20 2br3D1 ILE 132 HA 0.02 0.33 0.89 -0.75 4.18 4.66 2br3D1 ILE 132 HB 0.03 -0.02 -0.03 -0.04 1.89 1.82 2br3D1 ILE 132 HG12 0.03 0.05 -0.23 -0.04 1.49 1.31 2br3D1 ILE 132 HG13 0.03 0.10 -0.70 -0.04 1.21 0.59 2br3D1 ILE 132 HG23 0.03 -0.04 -0.19 -0.04 0.93 0.68 2br3D1 ILE 132 HD13 0.04 -0.03 -0.18 -0.04 0.88 0.68 2br3D1 THR 133 H 0.04 0.49 0.26 -0.55 8.28 8.52 2br3D1 THR 133 HA 0.03 0.11 0.94 -0.75 4.39 4.72 2br3D1 THR 133 HB 0.12 -0.04 0.10 -0.04 4.32 4.45 2br3D1 THR 133 HG23 0.07 0.04 0.02 -0.04 1.22 1.31 2br3D1 LEU 134 H 0.01 0.14 0.16 -0.55 8.37 8.13 2br3D1 LEU 134 HA 0.06 0.22 0.93 -0.75 4.35 4.80 2br3D1 LEU 134 HB2 -0.01 0.00 0.10 -0.04 1.64 1.70 2br3D1 LEU 134 HB3 0.00 -0.05 -0.00 -0.04 1.64 1.55 2br3D1 LEU 134 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 2br3D1 LEU 134 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2br3D1 LEU 134 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2br3D1 HIS 135 H 0.08 0.32 0.23 -0.55 8.41 8.49 2br3D1 HIS 135 HA -0.01 0.10 0.76 -0.75 4.63 4.73 2br3D1 HIS 135 HB2 -0.01 0.06 -0.16 -0.04 3.26 3.11 2br3D1 HIS 135 HB3 -0.03 -0.09 -0.07 -0.04 3.20 2.96 2br3D1 HIS 135 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.84 2br3D1 HIS 135 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.63 2br3D1 GLN 136 H -0.04 0.19 0.13 -0.55 8.47 8.20 2br3D1 GLN 136 HA 0.00 0.35 0.97 -0.75 4.36 4.93 2br3D1 GLN 136 HB2 -0.02 -0.05 0.11 -0.04 2.15 2.15 2br3D1 GLN 136 HB3 -0.02 -0.01 0.19 -0.04 2.02 2.14 2br3D1 GLN 136 HG2 -0.01 -0.07 -0.03 -0.04 2.40 2.25 2br3D1 GLN 136 HG3 -0.01 0.16 0.22 -0.04 2.39 2.73 2br3D1 GLN 136 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 2br3D1 GLN 136 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 2br3D1 GLY 137 H -0.03 0.25 0.04 -0.55 8.43 8.14 2br3D1 GLY 137 HA2 -0.07 0.14 0.56 -0.51 4.01 4.14 2br3D1 GLY 137 HA3 -0.13 0.08 0.23 -0.51 4.01 3.68 2br3D1 ASP 138 H -0.13 0.20 0.13 -0.55 8.40 8.05 2br3D1 ASP 138 HA -0.04 0.11 0.92 -0.75 4.63 4.86 2br3D1 ASP 138 HB2 -0.04 0.08 0.03 -0.04 2.71 2.73 2br3D1 ASP 138 HB3 -0.06 -0.02 0.00 -0.04 2.70 2.58 2br3D1 CYS 139 H 0.02 0.11 0.11 -0.55 8.50 8.19 2br3D1 CYS 139 HA 0.19 0.17 0.55 -0.75 4.58 4.74 2br3D1 CYS 139 HB2 0.09 -0.09 0.13 -0.04 2.97 3.05 2br3D1 CYS 139 HB3 0.15 0.15 -0.12 -0.04 2.97 3.10 2br3D1 SER 140 H 0.05 0.04 -0.03 -0.55 8.46 7.97 2br3D1 SER 140 HA 0.07 0.04 0.11 -0.75 4.49 3.96 2br3D1 SER 140 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 2br3D1 SER 140 HB3 0.03 0.07 -0.06 -0.04 3.93 3.93 2br3D1 ASP 141 H -0.01 0.09 -0.66 -0.55 8.40 7.27 2br3D1 ASP 141 HA 0.01 0.17 0.74 -0.75 4.63 4.80 2br3D1 ASP 141 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 2br3D1 ASP 141 HB3 -0.02 0.01 -0.06 -0.04 2.70 2.60 2br3D1 LEU 142 H 0.00 0.19 0.09 -0.55 8.37 8.10 2br3D1 LEU 142 HA 0.06 0.19 0.35 -0.75 4.35 4.20 2br3D1 LEU 142 HB2 -0.00 0.02 0.02 -0.04 1.64 1.64 2br3D1 LEU 142 HB3 -0.45 0.04 0.10 -0.04 1.64 1.30 2br3D1 LEU 142 HG 0.05 -0.03 -0.01 -0.04 1.64 1.61 2br3D1 LEU 142 HD13 0.23 0.01 -0.02 -0.04 0.93 1.10 2br3D1 LEU 142 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2br3D1 THR 143 H -0.10 0.05 -0.38 -0.55 8.28 7.30 2br3D1 THR 143 HA -0.12 0.09 0.41 -0.75 4.39 4.01 2br3D1 THR 143 HB -0.14 0.02 -0.06 -0.04 4.32 4.10 2br3D1 THR 143 HG23 -0.20 0.02 -0.01 -0.04 1.22 0.99 2br3D1 THR 144 H -0.29 0.20 -0.23 -0.55 8.28 7.42 2br3D1 THR 144 HA -0.24 0.03 0.33 -0.75 4.39 3.76 2br3D1 THR 144 HB -1.08 0.07 0.06 -0.04 4.32 3.34 2br3D1 THR 144 HG23 -0.52 -0.01 -0.28 -0.04 1.22 0.37 2br3D1 PHE 145 H -0.54 0.13 -0.39 -0.55 8.34 6.98 2br3D1 PHE 145 HA -0.15 0.13 0.28 -0.75 4.62 4.14 2br3D1 PHE 145 HB2 -1.67 0.04 -0.06 -0.04 3.15 1.42 2br3D1 PHE 145 HB3 -0.53 0.04 -0.08 -0.04 3.06 2.44 2br3D1 PHE 145 HD2 -0.37 0.06 -0.04 -0.04 7.28 6.89 2br3D1 PHE 145 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 2br3D1 PHE 145 HZ 0.01 -0.12 -0.04 -0.04 7.32 7.13 2br3D1 GLU 146 H -0.12 0.21 -0.13 -0.55 8.60 8.01 2br3D1 GLU 146 HA 0.65 0.00 0.20 -0.75 4.29 4.39 2br3D1 GLU 146 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 2br3D1 GLU 146 HB3 0.05 -0.03 0.03 -0.04 1.99 2.00 2br3D1 GLU 146 HG2 0.15 -0.01 -0.04 -0.04 2.34 2.39 2br3D1 GLU 146 HG3 0.44 0.04 -0.01 -0.04 2.34 2.77 2br3D1 HIS 147 H 0.02 0.21 -0.22 -0.55 8.41 7.88 2br3D1 HIS 147 HA 0.08 -0.12 0.29 -0.75 4.63 4.13 2br3D1 HIS 147 HB2 0.04 0.11 0.02 -0.04 3.26 3.40 2br3D1 HIS 147 HB3 0.07 -0.02 -0.03 -0.04 3.20 3.18 2br3D1 HIS 147 HD2 0.06 -0.01 -0.09 -0.04 6.97 6.89 2br3D1 HIS 147 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 2br3D1 LEU 148 H 0.13 -0.02 0.15 -0.55 8.37 8.08 2br3D1 LEU 148 HA 0.10 -0.12 0.37 -0.75 4.35 3.94 2br3D1 LEU 148 HB2 0.06 0.10 -0.12 -0.04 1.64 1.64 2br3D1 LEU 148 HB3 0.05 0.01 0.19 -0.04 1.64 1.85 2br3D1 LEU 148 HG 0.07 -0.02 0.02 -0.04 1.64 1.67 2br3D1 LEU 148 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2br3D1 LEU 148 HD23 0.09 0.00 -0.04 -0.04 0.89 0.90 2br3D1 ARG 149 H 0.17 0.11 0.02 -0.55 8.46 8.21 2br3D1 ARG 149 HA 0.20 0.15 0.42 -0.75 4.34 4.35 2br3D1 ARG 149 HB2 0.15 0.06 0.15 -0.04 1.90 2.22 2br3D1 ARG 149 HB3 0.36 0.10 0.04 -0.04 1.80 2.26 2br3D1 ARG 149 HG2 0.17 0.01 0.04 -0.04 1.67 1.85 2br3D1 ARG 149 HG3 0.09 -0.03 0.06 -0.04 1.67 1.75 2br3D1 ARG 149 HD2 -0.03 0.21 -0.03 -0.04 3.22 3.33 2br3D1 ARG 149 HD3 0.19 -0.06 -0.05 -0.04 3.22 3.26 2br3D1 GLU 150 H 0.10 0.04 -0.25 -0.55 8.60 7.94 2br3D1 GLU 150 HA 0.09 0.26 0.60 -0.75 4.29 4.49 2br3D1 GLU 150 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 2br3D1 GLU 150 HB3 0.06 0.04 0.08 -0.04 1.99 2.12 2br3D1 GLU 150 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 2br3D1 GLU 150 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 2br3D1 MET 151 H 0.12 0.20 -0.28 -0.55 8.47 7.96 2br3D1 MET 151 HA 0.06 0.12 0.80 -0.75 4.52 4.74 2br3D1 MET 151 HB2 0.03 0.01 -0.05 -0.04 2.15 2.10 2br3D1 MET 151 HB3 0.00 0.09 -0.03 -0.04 2.03 2.05 2br3D1 MET 151 HG2 0.06 -0.12 -0.28 -0.04 2.63 2.25 2br3D1 MET 151 HG3 0.04 0.04 -0.09 -0.04 2.56 2.51 2br3D1 MET 151 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.05 2br3D1 ALA 152 H 0.04 0.10 0.05 -0.55 8.40 8.05 2br3D1 ALA 152 HA 0.17 0.06 0.41 -0.75 4.34 4.22 2br3D1 ALA 152 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2br3D1 HIS 153 H 0.22 0.14 0.19 -0.55 8.41 8.41 2br3D1 HIS 153 HA 0.02 0.15 0.52 -0.75 4.63 4.57 2br3D1 HIS 153 HB2 0.01 0.00 0.05 -0.04 3.26 3.29 2br3D1 HIS 153 HB3 0.02 -0.08 0.08 -0.04 3.20 3.18 2br3D1 HIS 153 HD2 0.02 0.00 -0.17 -0.04 6.97 6.78 2br3D1 HIS 153 HE1 0.02 0.45 -0.00 -0.04 7.75 8.18 2br3D1 PRO 154 HA 0.14 0.03 0.37 -0.51 4.44 4.47 2br3D1 PRO 154 HB2 0.05 0.01 -0.11 -0.04 2.28 2.19 2br3D1 PRO 154 HB3 0.09 0.04 0.01 -0.04 2.02 2.12 2br3D1 PRO 154 HG2 0.03 0.38 0.07 -0.04 2.03 2.47 2br3D1 PRO 154 HG3 0.05 -0.02 0.07 -0.04 2.03 2.09 2br3D1 PRO 154 HD2 0.02 0.16 0.18 -0.04 3.68 3.99 2br3D1 PRO 154 HD3 0.03 0.15 0.55 -0.04 3.65 4.34 2br3D1 LEU 155 H 0.05 0.20 0.25 -0.55 8.37 8.32 2br3D1 LEU 155 HA -0.07 0.38 1.05 -0.75 4.35 4.95 2br3D1 LEU 155 HB2 -0.38 0.17 -0.10 -0.04 1.64 1.29 2br3D1 LEU 155 HB3 -0.19 -0.09 0.06 -0.04 1.64 1.38 2br3D1 LEU 155 HG -0.03 0.04 -0.12 -0.04 1.64 1.49 2br3D1 LEU 155 HD13 -0.10 0.02 -0.15 -0.04 0.93 0.67 2br3D1 LEU 155 HD23 0.16 -0.04 -0.35 -0.04 0.89 0.61 2br3D1 ILE 156 H -0.05 0.62 0.40 -0.55 8.25 8.66 2br3D1 ILE 156 HA 0.14 0.07 1.02 -0.75 4.18 4.66 2br3D1 ILE 156 HB -0.15 -0.00 0.19 -0.04 1.89 1.88 2br3D1 ILE 156 HG12 0.04 0.00 -0.00 -0.04 1.49 1.49 2br3D1 ILE 156 HG13 -0.01 0.00 -0.29 -0.04 1.21 0.87 2br3D1 ILE 156 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 2br3D1 ILE 156 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.61 2br3D1 PHE 157 H 0.21 0.64 0.23 -0.55 8.34 8.87 2br3D1 PHE 157 HA -0.09 0.15 0.91 -0.75 4.62 4.84 2br3D1 PHE 157 HB2 0.04 0.07 0.07 -0.04 3.15 3.29 2br3D1 PHE 157 HB3 -0.17 -0.06 0.23 -0.04 3.06 3.01 2br3D1 PHE 157 HD2 -0.43 -0.03 -0.17 -0.04 7.28 6.61 2br3D1 PHE 157 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.18 2br3D1 PHE 157 HZ -0.27 -0.04 -0.10 -0.04 7.32 6.87 2br3D1 ILE 158 H -0.55 0.47 0.27 -0.55 8.25 7.89 2br3D1 ILE 158 HA -0.10 0.17 1.15 -0.75 4.18 4.65 2br3D1 ILE 158 HB -0.15 -0.00 0.24 -0.04 1.89 1.94 2br3D1 ILE 158 HG12 0.08 -0.00 -0.16 -0.04 1.49 1.36 2br3D1 ILE 158 HG13 -0.14 0.02 -0.54 -0.04 1.21 0.50 2br3D1 ILE 158 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 2br3D1 ILE 158 HD13 -0.26 -0.01 -0.12 -0.04 0.88 0.45 2br3D1 ASP 159 H -0.09 0.66 0.32 -0.55 8.40 8.75 2br3D1 ASP 159 HA -0.01 0.03 0.93 -0.75 4.63 4.83 2br3D1 ASP 159 HB2 0.12 0.04 0.08 -0.04 2.71 2.91 2br3D1 ASP 159 HB3 0.11 0.08 0.27 -0.04 2.70 3.13 2br3D1 ASP 160 H -0.04 0.63 0.43 -0.55 8.40 8.88 2br3D1 ASP 160 HA 0.14 0.14 0.77 -0.75 4.63 4.93 2br3D1 ASP 160 HB2 -0.02 0.32 0.16 -0.04 2.71 3.13 2br3D1 ASP 160 HB3 -0.03 -0.07 0.16 -0.04 2.70 2.72 2br3D1 ALA 161 H -0.13 -0.07 0.09 -0.55 8.40 7.74 2br3D1 ALA 161 HA -0.25 0.24 0.84 -0.75 4.34 4.42 2br3D1 ALA 161 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.34 2br3D1 HIS 162 H 0.17 0.02 0.04 -0.55 8.41 8.10 2br3D1 HIS 162 HA 0.34 -0.03 0.23 -0.75 4.63 4.41 2br3D1 HIS 162 HB2 0.15 0.19 -0.01 -0.04 3.26 3.55 2br3D1 HIS 162 HB3 0.24 -0.04 0.08 -0.04 3.20 3.43 2br3D1 HIS 162 HD2 -0.03 0.03 -0.16 -0.04 6.97 6.76 2br3D1 HIS 162 HE1 0.01 0.32 -0.02 -0.04 7.75 8.02 2br3D1 ALA 163 H 0.20 0.09 -0.23 -0.55 8.40 7.91 2br3D1 ALA 163 HA 0.21 0.20 0.89 -0.75 4.34 4.88 2br3D1 ALA 163 HB3 0.12 0.02 0.00 -0.04 1.41 1.51 2br3D1 ASN 164 H 0.13 0.22 0.08 -0.55 8.53 8.42 2br3D1 ASN 164 HA 0.10 0.03 0.29 -0.75 4.76 4.43 2br3D1 ASN 164 HB2 0.10 -0.07 -0.36 -0.04 2.88 2.52 2br3D1 ASN 164 HB3 0.13 0.15 -0.06 -0.04 2.79 2.97 2br3D1 ASN 164 HD21 0.07 0.06 -0.06 -0.04 7.03 7.06 2br3D1 ASN 164 HD22 0.10 0.13 -0.16 -0.04 7.74 7.77 2br3D1 THR 165 H 0.14 0.12 -0.28 -0.55 8.28 7.71 2br3D1 THR 165 HA 0.19 0.14 0.10 -0.75 4.39 4.06 2br3D1 THR 165 HB -0.04 -0.00 -0.00 -0.04 4.32 4.24 2br3D1 THR 165 HG23 0.25 0.02 -0.14 -0.04 1.22 1.31 2br3D1 PHE 166 H 0.15 0.08 -0.09 -0.55 8.34 7.92 2br3D1 PHE 166 HA -0.05 0.15 0.37 -0.75 4.62 4.34 2br3D1 PHE 166 HB2 -0.11 -0.05 0.05 -0.04 3.15 3.01 2br3D1 PHE 166 HB3 -0.10 0.11 -0.04 -0.04 3.06 2.99 2br3D1 PHE 166 HD2 -0.14 -0.01 -0.04 -0.04 7.28 7.05 2br3D1 PHE 166 HE2 -0.12 0.04 -0.10 -0.04 7.38 7.16 2br3D1 PHE 166 HZ 0.12 0.05 -0.05 -0.04 7.32 7.39 2br3D1 ASN 167 H 0.12 0.04 -0.26 -0.55 8.53 7.87 2br3D1 ASN 167 HA 0.09 0.11 0.54 -0.75 4.76 4.75 2br3D1 ASN 167 HB2 0.08 0.05 0.02 -0.04 2.88 3.00 2br3D1 ASN 167 HB3 0.09 0.05 -0.07 -0.04 2.79 2.81 2br3D1 ASN 167 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 2br3D1 ASN 167 HD22 0.06 0.01 -0.00 -0.04 7.74 7.77 2br3D1 ILE 168 H 0.07 0.39 -0.25 -0.55 8.25 7.91 2br3D1 ILE 168 HA -0.02 0.04 0.38 -0.75 4.18 3.82 2br3D1 ILE 168 HB 0.11 0.09 0.11 -0.04 1.89 2.15 2br3D1 ILE 168 HG12 -0.27 -0.01 -0.01 -0.04 1.49 1.16 2br3D1 ILE 168 HG13 0.05 -0.02 0.00 -0.04 1.21 1.21 2br3D1 ILE 168 HG23 -0.15 -0.01 -0.14 -0.04 0.93 0.58 2br3D1 ILE 168 HD13 0.20 -0.03 -0.09 -0.04 0.88 0.92 2br3D1 MET 169 H -0.06 0.33 -0.29 -0.55 8.47 7.89 2br3D1 MET 169 HA -0.87 0.05 0.48 -0.75 4.52 3.43 2br3D1 MET 169 HB2 -0.60 0.03 0.06 -0.04 2.15 1.61 2br3D1 MET 169 HB3 -0.44 0.10 0.05 -0.04 2.03 1.70 2br3D1 MET 169 HG2 -0.92 0.03 -0.08 -0.04 2.63 1.62 2br3D1 MET 169 HG3 -2.21 -0.02 0.00 -0.04 2.56 0.28 2br3D1 MET 169 HE3 -1.12 -0.00 -0.06 -0.04 2.10 0.88 2br3D1 LYS 170 H 0.12 0.37 -0.21 -0.55 8.42 8.14 2br3D1 LYS 170 HA 0.16 0.06 0.44 -0.75 4.32 4.23 2br3D1 LYS 170 HB2 0.08 0.01 0.10 -0.04 1.87 2.02 2br3D1 LYS 170 HB3 0.11 0.06 0.26 -0.04 1.79 2.18 2br3D1 LYS 170 HG2 0.02 0.01 -0.24 -0.04 1.46 1.22 2br3D1 LYS 170 HG3 -0.09 0.01 -0.07 -0.04 1.46 1.28 2br3D1 LYS 170 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.57 2br3D1 LYS 170 HD3 0.02 -0.05 0.02 -0.04 1.68 1.62 2br3D1 LYS 170 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2br3D1 LYS 170 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 2br3D1 TRP 171 H 0.23 0.59 0.02 -0.55 7.97 8.25 2br3D1 TRP 171 HA -0.03 0.01 0.38 -0.75 4.62 4.23 2br3D1 TRP 171 HB2 0.04 -0.04 0.09 -0.04 3.23 3.28 2br3D1 TRP 171 HB3 -0.08 0.10 0.08 -0.04 3.23 3.29 2br3D1 TRP 171 HD1 0.23 -0.05 -0.01 -0.04 7.22 7.35 2br3D1 TRP 171 HE1 0.03 -0.01 -0.05 -0.04 10.20 10.12 2br3D1 TRP 171 HE3 -0.21 0.11 -0.29 -0.04 7.59 7.16 2br3D1 TRP 171 HZ2 0.11 0.04 -0.26 -0.04 7.44 7.30 2br3D1 TRP 171 HZ3 -0.03 -0.00 -0.12 -0.04 7.13 6.94 2br3D1 TRP 171 HH2 0.16 0.21 -0.26 -0.04 7.19 7.26 2br3D1 ALA 172 H 0.09 0.30 -0.63 -0.55 8.40 7.62 2br3D1 ALA 172 HA -0.14 -0.02 0.38 -0.75 4.34 3.81 2br3D1 ALA 172 HB3 -0.15 0.04 0.11 -0.04 1.41 1.36 2br3D1 VAL 173 H -0.13 0.54 -0.02 -0.55 8.24 8.09 2br3D1 VAL 173 HA -0.11 0.05 0.41 -0.75 4.13 3.73 2br3D1 VAL 173 HB -0.05 0.04 0.13 -0.04 2.12 2.20 2br3D1 VAL 173 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 2br3D1 VAL 173 HG23 0.01 0.02 -0.02 -0.04 0.95 0.93 2br3D1 ASP 174 H -0.34 0.39 -0.27 -0.55 8.40 7.63 2br3D1 ASP 174 HA -0.30 0.06 0.34 -0.75 4.63 3.98 2br3D1 ASP 174 HB2 -0.80 0.03 0.05 -0.04 2.71 1.95 2br3D1 ASP 174 HB3 -0.92 -0.05 -0.04 -0.04 2.70 1.64 2br3D1 HIS 175 H -0.57 0.16 -0.24 -0.55 8.41 7.22 2br3D1 HIS 175 HA -0.30 0.17 0.89 -0.75 4.63 4.63 2br3D1 HIS 175 HB2 -1.79 0.08 0.04 -0.04 3.26 1.55 2br3D1 HIS 175 HB3 -0.60 -0.04 -0.01 -0.04 3.20 2.51 2br3D1 HIS 175 HD2 -0.20 0.13 -0.10 -0.04 6.97 6.76 2br3D1 HIS 175 HE1 0.00 -0.08 -0.05 -0.04 7.75 7.57 2br3D1 LEU 176 H -0.45 0.24 0.19 -0.55 8.37 7.82 2br3D1 LEU 176 HA -0.02 0.21 0.92 -0.75 4.35 4.70 2br3D1 LEU 176 HB2 -0.22 -0.07 0.03 -0.04 1.64 1.34 2br3D1 LEU 176 HB3 -0.04 -0.04 0.18 -0.04 1.64 1.70 2br3D1 LEU 176 HG 0.15 -0.05 -0.15 -0.04 1.64 1.54 2br3D1 LEU 176 HD13 0.18 0.01 0.00 -0.04 0.93 1.08 2br3D1 LEU 176 HD23 0.47 -0.02 -0.06 -0.04 0.89 1.24 2br3D1 LEU 177 H -0.07 0.50 0.18 -0.55 8.37 8.43 2br3D1 LEU 177 HA 0.15 -0.05 0.15 -0.75 4.35 3.84 2br3D1 LEU 177 HB2 -0.02 0.07 -0.03 -0.04 1.64 1.62 2br3D1 LEU 177 HB3 0.05 0.04 -0.01 -0.04 1.64 1.68 2br3D1 LEU 177 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 2br3D1 LEU 177 HD13 0.06 -0.02 -0.22 -0.04 0.93 0.71 2br3D1 LEU 177 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.84 2br3D1 GLU 178 H 0.15 0.02 0.20 -0.55 8.60 8.42 2br3D1 GLU 178 HA -0.03 0.20 0.74 -0.75 4.29 4.45 2br3D1 GLU 178 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 2br3D1 GLU 178 HB3 -0.07 -0.09 0.18 -0.04 1.99 1.98 2br3D1 GLU 178 HG2 -0.15 0.10 -0.11 -0.04 2.34 2.14 2br3D1 GLU 178 HG3 -0.15 0.10 -0.25 -0.04 2.34 1.99 2br3D1 GLU 179 H -0.02 0.12 0.17 -0.55 8.60 8.33 2br3D1 GLU 179 HA -0.02 0.05 0.47 -0.75 4.29 4.04 2br3D1 GLU 179 HB2 -0.02 0.02 0.19 -0.04 2.09 2.23 2br3D1 GLU 179 HB3 -0.01 0.02 0.10 -0.04 1.99 2.05 2br3D1 GLU 179 HG2 -0.02 -0.05 0.07 -0.04 2.34 2.30 2br3D1 GLU 179 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 2br3D1 GLY 180 H -0.04 0.07 0.24 -0.55 8.43 8.16 2br3D1 GLY 180 HA2 -0.05 -0.04 0.37 -0.51 4.01 3.79 2br3D1 GLY 180 HA3 0.02 0.16 0.56 -0.51 4.01 4.23 2br3D1 ASP 181 H 0.03 0.39 -0.30 -0.55 8.40 7.98 2br3D1 ASP 181 HA 0.14 0.14 0.76 -0.75 4.63 4.92 2br3D1 ASP 181 HB2 0.09 0.11 0.18 -0.04 2.71 3.04 2br3D1 ASP 181 HB3 0.12 0.09 0.14 -0.04 2.70 3.00 2br3D1 TYR 182 H 0.28 0.44 0.49 -0.55 8.29 8.95 2br3D1 TYR 182 HA 0.11 0.20 1.14 -0.75 4.56 5.26 2br3D1 TYR 182 HB2 0.06 -0.05 0.23 -0.04 3.06 3.26 2br3D1 TYR 182 HB3 0.09 -0.02 0.06 -0.04 2.98 3.07 2br3D1 TYR 182 HD2 0.07 0.03 -0.03 -0.04 7.15 7.18 2br3D1 TYR 182 HE2 0.14 -0.01 -0.06 -0.04 6.85 6.87 2br3D1 PHE 183 H 0.27 0.60 0.22 -0.55 8.34 8.88 2br3D1 PHE 183 HA 0.21 0.14 0.68 -0.75 4.62 4.90 2br3D1 PHE 183 HB2 0.00 0.06 -0.05 -0.04 3.15 3.13 2br3D1 PHE 183 HB3 -0.00 -0.05 0.09 -0.04 3.06 3.06 2br3D1 PHE 183 HD2 -0.13 0.02 -0.16 -0.04 7.28 6.98 2br3D1 PHE 183 HE2 -0.41 -0.00 -0.15 -0.04 7.38 6.77 2br3D1 PHE 183 HZ -0.03 -0.04 -0.18 -0.04 7.32 7.02 2br3D1 ILE 184 H -0.16 0.48 0.25 -0.55 8.25 8.27 2br3D1 ILE 184 HA 0.15 0.32 1.16 -0.75 4.18 5.06 2br3D1 ILE 184 HB 0.09 0.04 0.20 -0.04 1.89 2.18 2br3D1 ILE 184 HG12 0.14 -0.05 0.00 -0.04 1.49 1.55 2br3D1 ILE 184 HG13 0.22 -0.03 -0.32 -0.04 1.21 1.04 2br3D1 ILE 184 HG23 0.11 -0.02 -0.24 -0.04 0.93 0.74 2br3D1 ILE 184 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 2br3D1 ILE 185 H 0.13 0.62 0.31 -0.55 8.25 8.77 2br3D1 ILE 185 HA 0.09 0.11 1.01 -0.75 4.18 4.63 2br3D1 ILE 185 HB 0.14 0.02 0.21 -0.04 1.89 2.21 2br3D1 ILE 185 HG12 0.31 -0.04 -0.11 -0.04 1.49 1.61 2br3D1 ILE 185 HG13 0.29 0.06 -0.10 -0.04 1.21 1.42 2br3D1 ILE 185 HG23 0.09 -0.04 -0.07 -0.04 0.93 0.87 2br3D1 ILE 185 HD13 0.13 -0.00 -0.06 -0.04 0.88 0.91 2br3D1 GLU 186 H 0.09 0.45 0.24 -0.55 8.60 8.83 2br3D1 GLU 186 HA 0.02 0.14 0.57 -0.75 4.29 4.27 2br3D1 GLU 186 HB2 0.13 0.07 0.20 -0.04 2.09 2.45 2br3D1 GLU 186 HB3 0.07 -0.01 0.05 -0.04 1.99 2.06 2br3D1 GLU 186 HG2 0.13 -0.03 -0.14 -0.04 2.34 2.25 2br3D1 GLU 186 HG3 0.13 0.07 -0.06 -0.04 2.34 2.44 2br3D1 ASP 187 H -0.04 0.56 0.29 -0.55 8.40 8.66 2br3D1 ASP 187 HA -0.02 0.07 0.46 -0.75 4.63 4.39 2br3D1 ASP 187 HB2 -0.15 0.19 -0.18 -0.04 2.71 2.53 2br3D1 ASP 187 HB3 -0.04 -0.02 -0.01 -0.04 2.70 2.59 2br3D1 MET 188 H -0.42 0.38 -0.27 -0.55 8.47 7.61 2br3D1 MET 188 HA -0.42 0.08 0.09 -0.75 4.52 3.51 2br3D1 MET 188 HB2 -1.17 0.02 0.02 -0.04 2.15 0.98 2br3D1 MET 188 HB3 -2.50 -0.07 -0.01 -0.04 2.03 -0.60 2br3D1 MET 188 HG2 -1.13 0.18 0.07 -0.04 2.63 1.71 2br3D1 MET 188 HG3 -1.05 -0.07 -0.00 -0.04 2.56 1.40 2br3D1 MET 188 HE3 -0.22 -0.00 -0.11 -0.04 2.10 1.73 2br3D1 ILE 189 H -0.21 0.20 -0.17 -0.55 8.25 7.53 2br3D1 ILE 189 HA 0.04 -0.06 0.21 -0.75 4.18 3.62 2br3D1 ILE 189 HB 0.03 0.14 0.00 -0.04 1.89 2.03 2br3D1 ILE 189 HG12 0.72 -0.04 0.01 -0.04 1.49 2.13 2br3D1 ILE 189 HG13 0.30 -0.14 -0.01 -0.04 1.21 1.33 2br3D1 ILE 189 HG23 0.07 0.06 -0.13 -0.04 0.93 0.89 2br3D1 ILE 189 HD13 0.25 0.07 0.08 -0.04 0.88 1.24 2br3D1 PRO 190 HA -0.10 0.04 0.46 -0.51 4.44 4.33 2br3D1 PRO 190 HB2 -0.47 0.06 -0.05 -0.04 2.28 1.78 2br3D1 PRO 190 HB3 -0.22 0.01 0.07 -0.04 2.02 1.84 2br3D1 PRO 190 HG2 -0.14 0.07 0.04 -0.04 2.03 1.96 2br3D1 PRO 190 HG3 -0.09 0.06 0.02 -0.04 2.03 1.97 2br3D1 PRO 190 HD2 -0.13 0.23 -0.25 -0.04 3.68 3.50 2br3D1 PRO 190 HD3 -0.07 0.22 0.03 -0.04 3.65 3.79 2br3D1 TYR 191 H -0.12 0.37 -0.35 -0.55 8.29 7.64 2br3D1 TYR 191 HA -0.32 0.11 0.77 -0.75 4.56 4.36 2br3D1 TYR 191 HB2 -0.24 0.16 0.16 -0.04 3.06 3.10 2br3D1 TYR 191 HB3 0.09 -0.05 0.01 -0.04 2.98 2.99 2br3D1 TYR 191 HD2 -0.14 0.08 0.04 -0.04 7.15 7.09 2br3D1 TYR 191 HE2 -0.04 0.02 0.00 -0.04 6.85 6.79 2br3D1 TRP 192 H 0.00 0.57 0.11 -0.55 7.97 8.11 2br3D1 TRP 192 HA 0.15 0.01 0.46 -0.75 4.62 4.48 2br3D1 TRP 192 HB2 -0.13 0.09 0.08 -0.04 3.23 3.24 2br3D1 TRP 192 HB3 0.14 -0.04 -0.02 -0.04 3.23 3.27 2br3D1 TRP 192 HD1 0.20 0.00 -0.03 -0.04 7.22 7.35 2br3D1 TRP 192 HE1 0.15 0.03 -0.00 -0.04 10.20 10.33 2br3D1 TRP 192 HE3 0.41 0.05 -0.10 -0.04 7.59 7.91 2br3D1 TRP 192 HZ2 0.16 0.13 0.02 -0.04 7.44 7.71 2br3D1 TRP 192 HZ3 0.01 0.02 -0.08 -0.04 7.13 7.04 2br3D1 TRP 192 HH2 0.11 -0.10 -0.06 -0.04 7.19 7.09 2br3D1 TYR 193 H -0.14 0.57 -0.21 -0.55 8.29 7.97 2br3D1 TYR 193 HA -0.19 0.03 0.35 -0.75 4.56 4.00 2br3D1 TYR 193 HB2 -0.60 0.00 0.01 -0.04 3.06 2.43 2br3D1 TYR 193 HB3 -0.25 0.06 0.04 -0.04 2.98 2.80 2br3D1 TYR 193 HD2 0.04 -0.01 -0.01 -0.04 7.15 7.13 2br3D1 TYR 193 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 2br3D1 ARG 194 H -0.19 0.27 -0.31 -0.55 8.46 7.67 2br3D1 ARG 194 HA -0.39 0.01 0.39 -0.75 4.34 3.59 2br3D1 ARG 194 HB2 -0.34 0.07 0.20 -0.04 1.90 1.78 2br3D1 ARG 194 HB3 -0.58 0.07 0.25 -0.04 1.80 1.50 2br3D1 ARG 194 HG2 -0.84 -0.02 -0.12 -0.04 1.67 0.65 2br3D1 ARG 194 HG3 -0.28 -0.02 -0.01 -0.04 1.67 1.31 2br3D1 ARG 194 HD2 -0.25 0.00 0.05 -0.04 3.22 2.98 2br3D1 ARG 194 HD3 -0.33 -0.02 0.02 -0.04 3.22 2.86 2br3D1 TYR 195 H -0.02 0.33 -0.35 -0.55 8.29 7.70 2br3D1 TYR 195 HA 0.01 0.10 0.49 -0.75 4.56 4.40 2br3D1 TYR 195 HB2 0.15 0.02 0.10 -0.04 3.06 3.28 2br3D1 TYR 195 HB3 0.08 -0.06 0.01 -0.04 2.98 2.97 2br3D1 TYR 195 HD2 0.12 -0.00 -0.08 -0.04 7.15 7.14 2br3D1 TYR 195 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.86 2br3D1 ALA 196 H 0.16 0.50 -0.12 -0.55 8.40 8.39 2br3D1 ALA 196 HA 0.06 0.16 0.86 -0.75 4.34 4.66 2br3D1 ALA 196 HB3 0.07 -0.02 0.10 -0.04 1.41 1.52 2br3D1 PRO 197 HA 0.27 0.05 0.45 -0.51 4.44 4.69 2br3D1 PRO 197 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.21 2br3D1 PRO 197 HB3 -0.36 0.18 0.10 -0.04 2.02 1.90 2br3D1 PRO 197 HG2 -0.02 -0.10 0.08 -0.04 2.03 1.95 2br3D1 PRO 197 HG3 -0.13 0.13 0.03 -0.04 2.03 2.03 2br3D1 PRO 197 HD2 0.01 0.08 0.01 -0.04 3.68 3.73 2br3D1 PRO 197 HD3 -0.05 0.29 -0.53 -0.04 3.65 3.32 2br3D1 GLN 198 H 0.03 0.18 -0.04 -0.55 8.47 8.09 2br3D1 GLN 198 HA 0.04 0.09 0.41 -0.75 4.36 4.15 2br3D1 GLN 198 HB2 0.01 0.04 0.14 -0.04 2.15 2.29 2br3D1 GLN 198 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 2br3D1 GLN 198 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 2br3D1 GLN 198 HG3 0.01 0.03 0.04 -0.04 2.39 2.42 2br3D1 GLN 198 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 2br3D1 GLN 198 HE22 -0.04 -0.02 -0.14 -0.04 7.69 7.45 2br3D1 LEU 199 H -0.05 0.10 -0.19 -0.55 8.37 7.68 2br3D1 LEU 199 HA -0.28 0.05 0.24 -0.75 4.35 3.61 2br3D1 LEU 199 HB2 -0.15 -0.00 0.09 -0.04 1.64 1.53 2br3D1 LEU 199 HB3 -0.46 0.04 -0.10 -0.04 1.64 1.08 2br3D1 LEU 199 HG -0.14 0.00 0.02 -0.04 1.64 1.48 2br3D1 LEU 199 HD13 -0.19 0.00 -0.01 -0.04 0.93 0.69 2br3D1 LEU 199 HD23 -0.41 -0.00 0.01 -0.04 0.89 0.45 2br3D1 PHE 200 H 0.10 0.56 -0.16 -0.55 8.34 8.29 2br3D1 PHE 200 HA -0.21 -0.03 0.44 -0.75 4.62 4.07 2br3D1 PHE 200 HB2 0.13 0.09 -0.02 -0.04 3.15 3.30 2br3D1 PHE 200 HB3 0.18 0.09 0.10 -0.04 3.06 3.39 2br3D1 PHE 200 HD2 0.27 0.00 -0.12 -0.04 7.28 7.39 2br3D1 PHE 200 HE2 0.34 -0.01 -0.07 -0.04 7.38 7.61 2br3D1 PHE 200 HZ 0.23 0.06 -0.04 -0.04 7.32 7.53 2br3D1 SER 201 H 0.21 0.61 -0.00 -0.55 8.46 8.73 2br3D1 SER 201 HA -0.04 -0.00 0.44 -0.75 4.49 4.14 2br3D1 SER 201 HB2 0.06 0.15 0.20 -0.04 3.95 4.32 2br3D1 SER 201 HB3 0.05 -0.05 0.02 -0.04 3.93 3.90 2br3D1 GLU 202 H -0.06 0.48 -0.16 -0.55 8.60 8.31 2br3D1 GLU 202 HA -0.01 0.04 0.31 -0.75 4.29 3.87 2br3D1 GLU 202 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2br3D1 GLU 202 HB3 -0.08 0.10 0.10 -0.04 1.99 2.07 2br3D1 GLU 202 HG2 0.16 0.05 -0.37 -0.04 2.34 2.13 2br3D1 GLU 202 HG3 0.04 -0.03 -0.11 -0.04 2.34 2.20 2br3D1 TYR 203 H -0.13 0.39 -0.29 -0.55 8.29 7.72 2br3D1 TYR 203 HA -0.18 0.02 0.36 -0.75 4.56 4.02 2br3D1 TYR 203 HB2 -0.63 0.14 0.24 -0.04 3.06 2.77 2br3D1 TYR 203 HB3 -1.04 -0.09 -0.04 -0.04 2.98 1.77 2br3D1 TYR 203 HD2 -0.60 -0.05 -0.06 -0.04 7.15 6.39 2br3D1 TYR 203 HE2 -0.15 -0.04 -0.03 -0.04 6.85 6.59 2br3D1 LEU 204 H -0.26 0.66 -0.03 -0.55 8.37 8.19 2br3D1 LEU 204 HA 0.11 0.01 0.41 -0.75 4.35 4.13 2br3D1 LEU 204 HB2 -0.54 0.18 0.14 -0.04 1.64 1.38 2br3D1 LEU 204 HB3 -0.13 0.03 -0.07 -0.04 1.64 1.43 2br3D1 LEU 204 HG -0.20 -0.05 -0.00 -0.04 1.64 1.34 2br3D1 LEU 204 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 2br3D1 LEU 204 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2br3D1 GLY 205 H -0.03 0.54 -0.20 -0.55 8.43 8.20 2br3D1 GLY 205 HA2 0.03 0.04 0.49 -0.51 4.01 4.06 2br3D1 GLY 205 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 2br3D1 ALA 206 H 0.05 0.33 -0.46 -0.55 8.40 7.78 2br3D1 ALA 206 HA -0.08 0.02 0.58 -0.75 4.34 4.12 2br3D1 ALA 206 HB3 -0.13 0.06 0.12 -0.04 1.41 1.42 2br3D1 PHE 207 H 0.27 0.37 -0.47 -0.55 8.34 7.97 2br3D1 PHE 207 HA -0.05 0.14 0.71 -0.75 4.62 4.67 2br3D1 PHE 207 HB2 -0.02 0.24 0.11 -0.04 3.15 3.44 2br3D1 PHE 207 HB3 -0.05 -0.11 0.15 -0.04 3.06 3.01 2br3D1 PHE 207 HD2 -0.05 0.13 0.01 -0.04 7.28 7.34 2br3D1 PHE 207 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.11 2br3D1 PHE 207 HZ -0.03 0.02 -0.06 -0.04 7.32 7.20 2br3D1 ARG 208 H 0.03 0.42 -0.42 -0.55 8.46 7.94 2br3D1 ARG 208 HA 0.04 0.12 0.27 -0.75 4.34 4.01 2br3D1 ARG 208 HB2 0.01 -0.05 0.13 -0.04 1.90 1.95 2br3D1 ARG 208 HB3 0.01 0.14 0.20 -0.04 1.80 2.11 2br3D1 ARG 208 HG2 -0.02 0.03 0.03 -0.04 1.67 1.68 2br3D1 ARG 208 HG3 -0.01 0.02 -0.30 -0.04 1.67 1.34 2br3D1 ARG 208 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2br3D1 ARG 208 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 2br3D1 ASP 209 H -0.02 0.11 -0.28 -0.55 8.40 7.67 2br3D1 ASP 209 HA -0.01 0.13 0.60 -0.75 4.63 4.59 2br3D1 ASP 209 HB2 -0.05 0.02 -0.02 -0.04 2.71 2.62 2br3D1 ASP 209 HB3 -0.03 0.00 0.11 -0.04 2.70 2.74 2br3D1 VAL 210 H 0.02 0.35 -0.22 -0.55 8.24 7.84 2br3D1 VAL 210 HA -0.01 0.21 1.00 -0.75 4.13 4.57 2br3D1 VAL 210 HB 0.01 0.02 -0.03 -0.04 2.12 2.07 2br3D1 VAL 210 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.69 2br3D1 VAL 210 HG23 0.09 -0.03 0.01 -0.04 0.95 0.98 2br3D1 LEU 211 H 0.06 0.53 0.23 -0.55 8.37 8.64 2br3D1 LEU 211 HA -0.00 0.28 0.91 -0.75 4.35 4.79 2br3D1 LEU 211 HB2 0.05 0.02 0.02 -0.04 1.64 1.69 2br3D1 LEU 211 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 2br3D1 LEU 211 HG 0.06 -0.03 -0.30 -0.04 1.64 1.33 2br3D1 LEU 211 HD13 -0.30 -0.02 -0.08 -0.04 0.93 0.49 2br3D1 LEU 211 HD23 -0.02 0.01 -0.22 -0.04 0.89 0.62 2br3D1 SER 212 H -0.01 0.29 0.34 -0.55 8.46 8.54 2br3D1 SER 212 HA 0.01 0.12 0.67 -0.75 4.49 4.54 2br3D1 SER 212 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2br3D1 SER 212 HB3 -0.00 0.11 -0.21 -0.04 3.93 3.78 2br3D1 MET 213 H 0.02 0.16 0.13 -0.55 8.47 8.24 2br3D1 MET 213 HA 0.06 0.22 0.81 -0.75 4.52 4.85 2br3D1 MET 213 HB2 0.05 0.03 0.05 -0.04 2.15 2.23 2br3D1 MET 213 HB3 0.03 -0.03 0.11 -0.04 2.03 2.10 2br3D1 MET 213 HG2 0.05 -0.08 -0.27 -0.04 2.63 2.29 2br3D1 MET 213 HG3 0.07 0.12 -0.02 -0.04 2.56 2.69 2br3D1 MET 213 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.06 2br3D1 ASP 214 H 0.10 0.62 0.30 -0.55 8.40 8.87 2br3D1 ASP 214 HA 0.04 0.11 0.69 -0.75 4.63 4.71 2br3D1 ASP 214 HB2 0.13 0.11 0.00 -0.04 2.71 2.91 2br3D1 ASP 214 HB3 0.29 -0.01 0.16 -0.04 2.70 3.09 2br3D1 MET 215 H 0.00 0.30 0.18 -0.55 8.47 8.40 2br3D1 MET 215 HA 0.01 0.03 0.35 -0.75 4.52 4.16 2br3D1 MET 215 HB2 -0.01 0.04 0.05 -0.04 2.15 2.19 2br3D1 MET 215 HB3 -0.01 0.02 0.09 -0.04 2.03 2.09 2br3D1 MET 215 HG2 0.01 0.15 0.06 -0.04 2.63 2.81 2br3D1 MET 215 HG3 0.00 0.03 0.02 -0.04 2.56 2.57 2br3D1 MET 215 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 2br3D1 LEU 216 H -0.10 0.09 -0.24 -0.55 8.37 7.57 2br3D1 LEU 216 HA -0.13 0.18 0.65 -0.75 4.35 4.29 2br3D1 LEU 216 HB2 -0.21 0.00 0.05 -0.04 1.64 1.45 2br3D1 LEU 216 HB3 -0.61 0.00 -0.01 -0.04 1.64 0.98 2br3D1 LEU 216 HG -0.45 0.01 -0.04 -0.04 1.64 1.11 2br3D1 LEU 216 HD13 -0.10 0.01 0.03 -0.04 0.93 0.83 2br3D1 LEU 216 HD23 -0.31 0.02 -0.05 -0.04 0.89 0.50 2br3D1 TYR 217 H -0.03 0.17 -0.18 -0.55 8.29 7.71 2br3D1 TYR 217 HA -0.00 0.25 0.91 -0.75 4.56 4.96 2br3D1 TYR 217 HB2 0.03 0.04 0.02 -0.04 3.06 3.11 2br3D1 TYR 217 HB3 -0.06 -0.04 0.04 -0.04 2.98 2.88 2br3D1 TYR 217 HD2 0.06 0.01 -0.06 -0.04 7.15 7.12 2br3D1 TYR 217 HE2 0.08 0.04 -0.09 -0.04 6.85 6.84 2br3D1 ALA 218 H 0.07 0.26 0.05 -0.55 8.40 8.23 2br3D1 ALA 218 HA 0.07 0.07 0.20 -0.75 4.34 3.93 2br3D1 ALA 218 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 2br3D1 ASN 219 H 0.03 0.17 -0.47 -0.55 8.53 7.72 2br3D1 ASN 219 HA 0.01 0.17 0.87 -0.75 4.76 5.06 2br3D1 ASN 219 HB2 0.01 0.08 -0.01 -0.04 2.88 2.92 2br3D1 ASN 219 HB3 0.00 0.01 0.14 -0.04 2.79 2.90 2br3D1 ASN 219 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 2br3D1 ASN 219 HD22 0.00 0.06 -0.03 -0.04 7.74 7.74 2br3D1 ALA 220 H 0.03 0.38 -0.20 -0.55 8.40 8.07 2br3D1 ALA 220 HA 0.02 0.18 0.46 -0.75 4.34 4.25 2br3D1 ALA 220 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 2br3D1 SER 221 H -0.00 0.25 -0.22 -0.55 8.46 7.95 2br3D1 SER 221 HA -0.02 0.12 0.57 -0.75 4.49 4.41 2br3D1 SER 221 HB2 -0.04 0.20 -0.29 -0.04 3.95 3.78 2br3D1 SER 221 HB3 -0.04 0.07 -0.17 -0.04 3.93 3.76 2br3D1 SER 222 H -0.02 0.18 0.11 -0.55 8.46 8.19 2br3D1 SER 222 HA -0.02 0.17 0.43 -0.75 4.49 4.32 2br3D1 SER 222 HB2 -0.01 0.08 0.10 -0.04 3.95 4.08 2br3D1 SER 222 HB3 -0.01 0.04 0.10 -0.04 3.93 4.03 2br3D1 GLN 223 H -0.01 -0.00 -0.12 -0.55 8.47 7.79 2br3D1 GLN 223 HA 0.01 0.19 0.67 -0.75 4.36 4.47 2br3D1 GLN 223 HB2 -0.01 -0.10 0.09 -0.04 2.15 2.09 2br3D1 GLN 223 HB3 0.02 0.05 0.00 -0.04 2.02 2.05 2br3D1 GLN 223 HG2 0.02 0.09 0.08 -0.04 2.40 2.56 2br3D1 GLN 223 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 2br3D1 GLN 223 HE21 -0.03 0.49 0.29 -0.04 6.97 7.68 2br3D1 GLN 223 HE22 0.01 0.03 0.09 -0.04 7.69 7.78 2br3D1 LEU 224 H -0.02 0.07 -0.34 -0.55 8.37 7.55 2br3D1 LEU 224 HA 0.00 0.18 0.70 -0.75 4.35 4.49 2br3D1 LEU 224 HB2 -0.04 0.06 -0.02 -0.04 1.64 1.59 2br3D1 LEU 224 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 2br3D1 LEU 224 HG -0.06 -0.16 -0.11 -0.04 1.64 1.28 2br3D1 LEU 224 HD13 -0.38 0.03 -0.06 -0.04 0.93 0.48 2br3D1 LEU 224 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 2br3D1 ASP 225 H -0.01 0.13 -0.64 -0.55 8.40 7.33 2br3D1 ASP 225 HA 0.00 0.13 0.35 -0.75 4.63 4.36 2br3D1 ASP 225 HB2 -0.02 -0.02 0.18 -0.04 2.71 2.80 2br3D1 ASP 225 HB3 -0.04 0.02 0.15 -0.04 2.70 2.78 2br3D1 ARG 226 H 0.02 0.61 0.43 -0.55 8.46 8.97 2br3D1 ARG 226 HA 0.05 -0.02 0.39 -0.75 4.34 3.99 2br3D1 ARG 226 HB2 0.01 0.15 -0.13 -0.04 1.90 1.89 2br3D1 ARG 226 HB3 0.05 -0.03 0.19 -0.04 1.80 1.97 2br3D1 ARG 226 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 2br3D1 ARG 226 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.56 2br3D1 ARG 226 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2br3D1 ARG 226 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2br3D1 GLY 227 H 0.06 0.45 -0.08 -0.55 8.43 8.32 2br3D1 GLY 227 HA2 0.13 0.15 0.85 -0.51 4.01 4.62 2br3D1 GLY 227 HA3 0.08 0.19 0.26 -0.51 4.01 4.02 2br3D1 VAL 228 H 0.10 0.09 0.04 -0.55 8.24 7.92 2br3D1 VAL 228 HA 0.16 0.14 0.79 -0.75 4.13 4.47 2br3D1 VAL 228 HB 0.17 -0.05 0.21 -0.04 2.12 2.40 2br3D1 VAL 228 HG13 0.27 0.01 -0.07 -0.04 0.97 1.14 2br3D1 VAL 228 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 2br3D1 LEU 229 H 0.21 0.52 0.34 -0.55 8.37 8.89 2br3D1 LEU 229 HA 0.08 0.24 1.08 -0.75 4.35 4.99 2br3D1 LEU 229 HB2 0.13 0.05 0.12 -0.04 1.64 1.91 2br3D1 LEU 229 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 2br3D1 LEU 229 HG 0.15 0.05 -0.15 -0.04 1.64 1.64 2br3D1 LEU 229 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2br3D1 LEU 229 HD23 0.08 0.01 -0.39 -0.04 0.89 0.55 2br3D1 ARG 230 H -0.04 0.43 0.40 -0.55 8.46 8.70 2br3D1 ARG 230 HA -0.13 0.13 0.66 -0.75 4.34 4.25 2br3D1 ARG 230 HB2 -0.62 0.17 0.00 -0.04 1.90 1.42 2br3D1 ARG 230 HB3 -1.08 -0.02 -0.17 -0.04 1.80 0.50 2br3D1 ARG 230 HG2 -0.19 -0.09 -0.11 -0.04 1.67 1.25 2br3D1 ARG 230 HG3 -0.17 -0.00 -0.20 -0.04 1.67 1.25 2br3D1 ARG 230 HD2 -0.27 0.05 -0.07 -0.04 3.22 2.90 2br3D1 ARG 230 HD3 -0.47 -0.00 -0.09 -0.04 3.22 2.62 2br3D1 ARG 231 H -0.10 0.74 0.19 -0.55 8.46 8.73 2br3D1 ARG 231 HA -0.04 -0.05 0.33 -0.75 4.34 3.82 2br3D1 ARG 231 HB2 -0.04 -0.16 0.11 -0.04 1.90 1.77 2br3D1 ARG 231 HB3 -0.07 -0.05 -0.35 -0.04 1.80 1.29 2br3D1 ARG 231 HG2 -0.03 0.36 0.17 -0.04 1.67 2.13 2br3D1 ARG 231 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 2br3D1 ARG 231 HD2 -0.04 -0.09 -0.11 -0.04 3.22 2.94 2br3D1 ARG 231 HD3 -0.02 0.03 -0.21 -0.04 3.22 2.98