============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 13 1.000 17.077 -12.324 -53.943 -99.200 -91.000 PHE 15 1.000 17.802 -1.115 -53.679 -99.200 -91.000 HIS 16 0.900 21.558 -5.259 -53.060 -99.200 -91.000 HIS 25 0.900 2.910 -5.847 -50.759 -99.200 -91.000 PHE 32 1.000 8.333 -15.648 -47.617 -99.200 -91.000 TRP 45 1.040 12.143 -1.924 -44.531 -99.200 -91.000 TRP6 45 1.020 13.973 -1.310 -43.159 -99.200 -91.000 PHE 46 1.000 12.432 -1.001 -53.193 -99.200 -91.000 PHE 49 1.000 16.497 -1.666 -48.465 -99.200 -91.000 PHE 54 1.000 25.154 -4.293 -44.881 -99.200 -91.000 HIS 61 0.900 11.363 0.509 -30.589 -99.200 -91.000 TYR 68 0.840 18.304 7.965 -9.794 -99.200 -91.000 TRP 115 1.040 37.757 -4.115 12.342 -99.200 -91.000 TRP6 115 1.020 36.356 -2.595 13.466 -99.200 -91.000 HIS 118 0.900 43.714 4.859 20.331 -99.200 -91.000 TYR 139 0.840 66.460 5.254 5.063 -99.200 -91.000 PHE 144 1.000 68.037 4.629 11.258 -99.200 -91.000 HIS 146 0.900 71.577 -1.544 5.696 -99.200 -91.000 TRP 155 1.040 48.022 -12.124 24.951 -99.200 -91.000 TRP6 155 1.020 48.685 -13.325 26.865 -99.200 -91.000 PHE 157 1.000 43.155 -16.306 22.481 -99.200 -91.000 PHE 158 1.000 48.188 -23.570 24.663 -99.200 -91.000 TYR 167 0.840 32.702 -22.029 -3.330 -99.200 -91.000 PHE 183 1.000 36.417 -14.785 29.449 -99.200 -91.000 TRP 192 1.040 63.087 -8.374 21.942 -99.200 -91.000 TRP6 192 1.020 62.360 -9.904 23.589 -99.200 -91.000 TRP 193 1.040 61.535 -9.346 14.250 -99.200 -91.000 TRP6 193 1.020 61.397 -8.421 12.093 -99.200 -91.000 TYR 200 0.840 66.071 -14.784 24.260 -99.200 -91.000 TYR 201 0.840 61.230 -18.721 20.284 -99.200 -91.000 TYR 215 0.840 61.267 -5.405 27.712 -99.200 -91.000 TYR 233 0.840 74.229 -5.673 15.088 -99.200 -91.000 HIS 235 0.900 78.249 0.416 11.342 -99.200 -91.000 PHE 239 1.000 65.294 -3.259 22.162 -99.200 -91.000 HIS 241 0.900 61.711 -0.798 23.939 -99.200 -91.000 HIS 247 0.900 58.222 -3.213 25.956 -99.200 -91.000 TRP 261 1.040 71.772 -2.873 22.985 -99.200 -91.000 TRP6 261 1.020 70.154 -4.458 23.595 -99.200 -91.000 HIS 266 0.900 56.913 2.825 18.180 -99.200 -91.000 TYR 269 0.840 47.219 4.781 22.195 -99.200 -91.000 TYR 278 0.840 55.536 -2.960 9.459 -99.200 -91.000 HIS 279 0.900 57.539 -8.903 6.922 -99.200 -91.000 PHE 281 1.000 54.230 -10.454 16.707 -99.200 -91.000 HIS 286 0.900 47.527 -13.968 6.293 -99.200 -91.000 PHE 293 1.000 49.948 -23.989 18.183 -99.200 -91.000 TYR 296 0.840 55.801 -23.820 26.930 -99.200 -91.000 TRP 302 1.040 52.966 -24.365 13.966 -99.200 -91.000 TRP6 302 1.020 53.010 -22.110 13.294 -99.200 -91.000 TRP 306 1.040 55.785 -19.547 10.564 -99.200 -91.000 TRP6 306 1.020 55.956 -17.276 11.159 -99.200 -91.000 PHE 307 1.000 60.061 -17.436 15.079 -99.200 -91.000 PHE 314 1.000 58.682 -13.192 6.838 -99.200 -91.000 TYR 315 0.840 62.860 -13.485 9.813 -99.200 -91.000 TRP 316 1.040 67.298 -6.457 3.560 -99.200 -91.000 TRP6 316 1.020 66.357 -5.612 1.566 -99.200 -91.000 HIS 320 0.900 66.600 -2.596 4.141 -99.200 -91.000 TRP 326 1.040 59.566 5.207 9.767 -99.200 -91.000 TRP6 326 1.020 61.896 5.072 9.490 -99.200 -91.000 TYR 336 0.840 46.068 4.523 13.188 -99.200 -91.000 PHE 337 1.000 51.005 4.095 6.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hotA1 VAL 5 HA -0.04 0.02 0.25 -0.75 4.13 3.61 3hotA1 VAL 5 HB -0.03 -0.06 0.05 -0.04 2.12 2.04 3hotA1 VAL 5 HG13 -0.03 0.01 0.00 -0.04 0.97 0.91 3hotA1 VAL 5 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 3hotA1 PRO 6 HA -0.43 0.14 0.62 -0.51 4.44 4.26 3hotA1 PRO 6 HB2 -0.27 -0.12 0.02 -0.04 2.28 1.87 3hotA1 PRO 6 HB3 -0.89 0.07 -0.01 -0.04 2.02 1.15 3hotA1 PRO 6 HG2 -0.10 -0.04 -0.05 -0.04 2.03 1.79 3hotA1 PRO 6 HG3 -0.13 0.18 0.03 -0.04 2.03 2.07 3hotA1 PRO 6 HD2 -0.09 0.03 0.15 -0.04 3.68 3.73 3hotA1 PRO 6 HD3 -0.09 0.20 0.19 -0.04 3.65 3.91 3hotA1 ASN 7 H -0.16 0.17 0.19 -0.55 8.53 8.18 3hotA1 ASN 7 HA -0.04 0.18 0.55 -0.75 4.76 4.70 3hotA1 ASN 7 HB2 -0.04 0.20 0.14 -0.04 2.88 3.14 3hotA1 ASN 7 HB3 -0.06 0.05 -0.06 -0.04 2.79 2.68 3hotA1 ASN 7 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 3hotA1 ASN 7 HD22 -0.01 0.14 0.07 -0.04 7.74 7.90 3hotA1 LYS 8 H 0.01 0.26 0.15 -0.55 8.42 8.28 3hotA1 LYS 8 HA 0.05 0.07 0.20 -0.75 4.32 3.89 3hotA1 LYS 8 HB2 0.06 0.03 0.10 -0.04 1.87 2.02 3hotA1 LYS 8 HB3 0.10 0.05 0.13 -0.04 1.79 2.03 3hotA1 LYS 8 HG2 0.03 0.00 0.06 -0.04 1.46 1.51 3hotA1 LYS 8 HG3 0.05 0.05 0.04 -0.04 1.46 1.56 3hotA1 LYS 8 HD2 0.09 0.00 0.03 -0.04 1.69 1.77 3hotA1 LYS 8 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.66 3hotA1 LYS 8 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 3hotA1 LYS 8 HE3 0.03 0.04 -0.07 -0.04 2.99 2.95 3hotA1 GLU 9 H 0.02 0.00 -0.32 -0.55 8.60 7.75 3hotA1 GLU 9 HA 0.04 0.24 0.88 -0.75 4.29 4.70 3hotA1 GLU 9 HB2 0.04 0.08 0.07 -0.04 2.09 2.23 3hotA1 GLU 9 HB3 0.01 -0.08 0.11 -0.04 1.99 2.00 3hotA1 GLU 9 HG2 0.00 -0.02 -0.27 -0.04 2.34 2.01 3hotA1 GLU 9 HG3 0.02 0.07 -0.00 -0.04 2.34 2.38 3hotA1 GLN 10 H -0.02 0.04 0.01 -0.55 8.47 7.96 3hotA1 GLN 10 HA -0.02 0.06 0.45 -0.75 4.36 4.10 3hotA1 GLN 10 HB2 -0.07 -0.05 0.23 -0.04 2.15 2.21 3hotA1 GLN 10 HB3 -0.06 0.07 0.05 -0.04 2.02 2.04 3hotA1 GLN 10 HG2 -0.03 0.07 0.06 -0.04 2.40 2.45 3hotA1 GLN 10 HG3 -0.02 -0.07 0.08 -0.04 2.39 2.33 3hotA1 GLN 10 HE21 -0.09 0.15 -0.14 -0.04 6.97 6.85 3hotA1 GLN 10 HE22 -0.13 0.00 0.03 -0.04 7.69 7.56 3hotA1 THR 11 H -0.02 0.94 0.02 -0.55 8.28 8.67 3hotA1 THR 11 HA 0.04 0.04 0.41 -0.75 4.39 4.12 3hotA1 THR 11 HB 0.05 -0.05 -0.01 -0.04 4.32 4.27 3hotA1 THR 11 HG23 0.11 0.00 -0.20 -0.04 1.22 1.09 3hotA1 ARG 12 H -0.02 0.21 -0.35 -0.55 8.46 7.75 3hotA1 ARG 12 HA -0.35 -0.02 0.36 -0.75 4.34 3.58 3hotA1 ARG 12 HB2 -0.36 -0.01 0.12 -0.04 1.90 1.61 3hotA1 ARG 12 HB3 -0.15 0.16 0.17 -0.04 1.80 1.94 3hotA1 ARG 12 HG2 -0.64 -0.06 -0.10 -0.04 1.67 0.83 3hotA1 ARG 12 HG3 -1.46 -0.01 -0.01 -0.04 1.67 0.15 3hotA1 ARG 12 HD2 -0.13 0.00 -0.21 -0.04 3.22 2.84 3hotA1 ARG 12 HD3 -0.20 -0.09 -0.15 -0.04 3.22 2.74 3hotA1 THR 13 H -0.05 0.47 -0.24 -0.55 8.28 7.92 3hotA1 THR 13 HA -0.01 -0.01 0.39 -0.75 4.39 4.01 3hotA1 THR 13 HB 0.00 0.21 0.25 -0.04 4.32 4.74 3hotA1 THR 13 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 3hotA1 VAL 14 H 0.04 0.62 0.06 -0.55 8.24 8.41 3hotA1 VAL 14 HA 0.11 -0.02 0.41 -0.75 4.13 3.88 3hotA1 VAL 14 HB 0.14 0.16 0.18 -0.04 2.12 2.55 3hotA1 VAL 14 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.01 3hotA1 VAL 14 HG23 0.18 0.03 0.05 -0.04 0.95 1.17 3hotA1 LEU 15 H 0.05 0.49 -0.33 -0.55 8.37 8.03 3hotA1 LEU 15 HA 0.15 -0.05 0.27 -0.75 4.35 3.96 3hotA1 LEU 15 HB2 0.03 0.17 0.10 -0.04 1.64 1.89 3hotA1 LEU 15 HB3 0.26 -0.03 -0.05 -0.04 1.64 1.78 3hotA1 LEU 15 HG 0.15 -0.03 -0.07 -0.04 1.64 1.65 3hotA1 LEU 15 HD13 0.17 0.02 -0.12 -0.04 0.93 0.95 3hotA1 LEU 15 HD23 0.24 -0.01 -0.05 -0.04 0.89 1.03 3hotA1 ILE 16 H -0.06 0.53 -0.17 -0.55 8.25 7.99 3hotA1 ILE 16 HA -0.73 0.02 0.56 -0.75 4.18 3.27 3hotA1 ILE 16 HB 0.01 0.20 0.23 -0.04 1.89 2.28 3hotA1 ILE 16 HG12 -0.20 -0.01 0.08 -0.04 1.49 1.32 3hotA1 ILE 16 HG13 -0.14 0.12 0.06 -0.04 1.21 1.20 3hotA1 ILE 16 HG23 0.10 -0.02 -0.08 -0.04 0.93 0.89 3hotA1 ILE 16 HD13 0.03 -0.05 -0.02 -0.04 0.88 0.80 3hotA1 PHE 17 H 0.20 0.46 -0.05 -0.55 8.34 8.40 3hotA1 PHE 17 HA 0.08 0.01 0.48 -0.75 4.62 4.44 3hotA1 PHE 17 HB2 0.03 -0.04 0.11 -0.04 3.15 3.21 3hotA1 PHE 17 HB3 0.03 0.29 0.33 -0.04 3.06 3.66 3hotA1 PHE 17 HD2 0.03 -0.00 -0.00 -0.04 7.28 7.26 3hotA1 PHE 17 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 3hotA1 PHE 17 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 3hotA1 CYS 18 H 0.22 0.79 0.14 -0.55 8.50 9.10 3hotA1 CYS 18 HA -0.16 -0.01 0.23 -0.75 4.58 3.90 3hotA1 CYS 18 HB2 0.16 0.01 0.01 -0.04 2.97 3.12 3hotA1 CYS 18 HB3 0.15 -0.03 -0.05 -0.04 2.97 3.00 3hotA1 PHE 19 H 0.00 0.25 -0.95 -0.55 8.34 7.10 3hotA1 PHE 19 HA -0.24 0.05 0.62 -0.75 4.62 4.30 3hotA1 PHE 19 HB2 -0.58 0.10 0.15 -0.04 3.15 2.78 3hotA1 PHE 19 HB3 -0.74 0.22 0.24 -0.04 3.06 2.74 3hotA1 PHE 19 HD2 -1.04 0.03 0.04 -0.04 7.28 6.27 3hotA1 PHE 19 HE2 -0.36 -0.00 -0.05 -0.04 7.38 6.93 3hotA1 PHE 19 HZ -0.17 0.01 -0.14 -0.04 7.32 6.98 3hotA1 HIS 20 H -0.24 0.60 0.15 -0.55 8.41 8.38 3hotA1 HIS 20 HA -0.43 -0.01 0.42 -0.75 4.63 3.86 3hotA1 HIS 20 HB2 -0.15 0.09 0.21 -0.04 3.26 3.38 3hotA1 HIS 20 HB3 -0.15 -0.08 0.18 -0.04 3.20 3.11 3hotA1 HIS 20 HD2 -0.22 -0.03 0.06 -0.04 6.97 6.74 3hotA1 HIS 20 HE1 -0.07 -0.05 0.03 -0.04 7.75 7.61 3hotA1 LEU 21 H -0.24 0.21 -1.02 -0.55 8.37 6.77 3hotA1 LEU 21 HA -0.18 0.13 0.76 -0.75 4.35 4.31 3hotA1 LEU 21 HB2 -0.29 0.07 -0.10 -0.04 1.64 1.28 3hotA1 LEU 21 HB3 -0.17 -0.05 0.05 -0.04 1.64 1.43 3hotA1 LEU 21 HG -0.24 0.00 -0.02 -0.04 1.64 1.34 3hotA1 LEU 21 HD13 -0.95 -0.02 -0.30 -0.04 0.93 -0.38 3hotA1 LEU 21 HD23 -0.26 -0.02 -0.06 -0.04 0.89 0.50 3hotA1 LYS 22 H -0.29 0.42 -0.07 -0.55 8.42 7.93 3hotA1 LYS 22 HA -0.23 0.04 0.34 -0.75 4.32 3.72 3hotA1 LYS 22 HB2 -0.11 0.01 -0.37 -0.04 1.87 1.35 3hotA1 LYS 22 HB3 -0.08 -0.05 0.29 -0.04 1.79 1.92 3hotA1 LYS 22 HG2 -0.13 -0.02 0.03 -0.04 1.46 1.30 3hotA1 LYS 22 HG3 -0.15 0.02 -0.02 -0.04 1.46 1.27 3hotA1 LYS 22 HD2 -0.06 0.01 0.00 -0.04 1.69 1.59 3hotA1 LYS 22 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 3hotA1 LYS 22 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.86 3hotA1 LYS 22 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.88 3hotA1 LYS 23 H -0.03 0.36 0.06 -0.55 8.42 8.25 3hotA1 LYS 23 HA 0.05 0.10 0.96 -0.75 4.32 4.67 3hotA1 LYS 23 HB2 0.07 0.35 0.06 -0.04 1.87 2.31 3hotA1 LYS 23 HB3 0.08 -0.13 -0.11 -0.04 1.79 1.58 3hotA1 LYS 23 HG2 -0.00 -0.04 -0.10 -0.04 1.46 1.28 3hotA1 LYS 23 HG3 -0.05 0.16 -0.47 -0.04 1.46 1.06 3hotA1 LYS 23 HD2 -0.05 -0.00 -0.06 -0.04 1.69 1.53 3hotA1 LYS 23 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 3hotA1 LYS 23 HE2 0.01 -0.08 -0.09 -0.04 2.99 2.79 3hotA1 LYS 23 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 3hotA1 THR 24 H 0.11 0.09 0.09 -0.55 8.28 8.01 3hotA1 THR 24 HA 0.33 0.15 0.34 -0.75 4.39 4.46 3hotA1 THR 24 HB 0.07 -0.17 0.07 -0.04 4.32 4.24 3hotA1 THR 24 HG23 0.08 0.06 0.06 -0.04 1.22 1.38 3hotA1 ALA 25 H 0.00 0.17 0.13 -0.55 8.40 8.15 3hotA1 ALA 25 HA -0.83 0.19 0.40 -0.75 4.34 3.34 3hotA1 ALA 25 HB3 -0.32 0.01 0.07 -0.04 1.41 1.12 3hotA1 ALA 26 H -0.04 0.11 -0.06 -0.55 8.40 7.87 3hotA1 ALA 26 HA 0.01 0.05 0.39 -0.75 4.34 4.04 3hotA1 ALA 26 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 3hotA1 GLU 27 H 0.03 0.07 -0.13 -0.55 8.60 8.02 3hotA1 GLU 27 HA 0.03 0.04 0.24 -0.75 4.29 3.84 3hotA1 GLU 27 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 3hotA1 GLU 27 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 3hotA1 GLU 27 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 3hotA1 GLU 27 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 3hotA1 SER 28 H 0.03 0.28 -0.85 -0.55 8.46 7.37 3hotA1 SER 28 HA 0.06 0.07 0.65 -0.75 4.49 4.52 3hotA1 SER 28 HB2 -0.04 0.18 0.13 -0.04 3.95 4.19 3hotA1 SER 28 HB3 0.05 -0.10 -0.11 -0.04 3.93 3.73 3hotA1 HIS 29 H 0.10 0.65 0.20 -0.55 8.41 8.81 3hotA1 HIS 29 HA 0.03 0.03 0.42 -0.75 4.63 4.36 3hotA1 HIS 29 HB2 -0.02 -0.05 0.13 -0.04 3.26 3.28 3hotA1 HIS 29 HB3 -0.02 0.06 0.24 -0.04 3.20 3.44 3hotA1 HIS 29 HD2 0.01 0.00 -0.12 -0.04 6.97 6.82 3hotA1 HIS 29 HE1 0.03 0.39 0.07 -0.04 7.75 8.20 3hotA1 ARG 30 H 0.07 0.49 -0.11 -0.55 8.46 8.35 3hotA1 ARG 30 HA -0.11 0.03 0.30 -0.75 4.34 3.81 3hotA1 ARG 30 HB2 0.02 0.05 -0.05 -0.04 1.90 1.88 3hotA1 ARG 30 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 3hotA1 ARG 30 HG2 0.11 -0.01 -0.04 -0.04 1.67 1.68 3hotA1 ARG 30 HG3 0.11 0.04 -0.02 -0.04 1.67 1.76 3hotA1 ARG 30 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 3hotA1 ARG 30 HD3 0.05 -0.05 -0.05 -0.04 3.22 3.14 3hotA1 MET 31 H -0.01 0.24 -0.58 -0.55 8.47 7.58 3hotA1 MET 31 HA -0.03 0.05 0.49 -0.75 4.52 4.27 3hotA1 MET 31 HB2 0.02 0.16 0.19 -0.04 2.15 2.48 3hotA1 MET 31 HB3 -0.00 -0.05 0.01 -0.04 2.03 1.95 3hotA1 MET 31 HG2 0.01 0.20 0.19 -0.04 2.63 3.00 3hotA1 MET 31 HG3 0.04 -0.04 0.20 -0.04 2.56 2.72 3hotA1 MET 31 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.10 3hotA1 LEU 32 H -0.03 0.44 -0.07 -0.55 8.37 8.17 3hotA1 LEU 32 HA -0.01 -0.01 0.28 -0.75 4.35 3.86 3hotA1 LEU 32 HB2 -0.01 0.12 0.20 -0.04 1.64 1.91 3hotA1 LEU 32 HB3 -0.04 0.06 -0.00 -0.04 1.64 1.62 3hotA1 LEU 32 HG 0.22 -0.02 -0.04 -0.04 1.64 1.76 3hotA1 LEU 32 HD13 0.21 -0.00 0.00 -0.04 0.93 1.09 3hotA1 LEU 32 HD23 0.13 0.00 -0.08 -0.04 0.89 0.90 3hotA1 VAL 33 H -0.18 0.43 -0.26 -0.55 8.24 7.68 3hotA1 VAL 33 HA -0.03 0.14 0.11 -0.75 4.13 3.59 3hotA1 VAL 33 HB -0.31 0.06 -0.00 -0.04 2.12 1.83 3hotA1 VAL 33 HG13 -0.06 0.03 -0.13 -0.04 0.97 0.77 3hotA1 VAL 33 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.74 3hotA1 GLU 34 H -0.08 0.48 -0.37 -0.55 8.60 8.08 3hotA1 GLU 34 HA -0.04 0.04 0.59 -0.75 4.29 4.13 3hotA1 GLU 34 HB2 -0.04 -0.08 0.09 -0.04 2.09 2.01 3hotA1 GLU 34 HB3 -0.04 0.05 0.12 -0.04 1.99 2.07 3hotA1 GLU 34 HG2 -0.06 0.07 0.20 -0.04 2.34 2.51 3hotA1 GLU 34 HG3 -0.09 0.04 -0.23 -0.04 2.34 2.02 3hotA1 ALA 35 H -0.17 0.47 -0.07 -0.55 8.40 8.08 3hotA1 ALA 35 HA -0.21 0.04 0.46 -0.75 4.34 3.87 3hotA1 ALA 35 HB3 -0.61 -0.02 0.03 -0.04 1.41 0.77 3hotA1 PHE 36 H -0.10 0.57 0.04 -0.55 8.34 8.29 3hotA1 PHE 36 HA -0.00 0.21 0.74 -0.75 4.62 4.81 3hotA1 PHE 36 HB2 -0.01 0.07 0.02 -0.04 3.15 3.19 3hotA1 PHE 36 HB3 -0.00 -0.03 -0.01 -0.04 3.06 2.98 3hotA1 PHE 36 HD2 -0.00 0.08 -0.07 -0.04 7.28 7.25 3hotA1 PHE 36 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.25 3hotA1 PHE 36 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.16 3hotA1 GLY 37 H 0.06 0.16 -0.09 -0.55 8.43 8.01 3hotA1 GLY 37 HA2 0.03 0.12 0.38 -0.51 4.01 4.02 3hotA1 GLY 37 HA3 0.06 0.12 0.82 -0.51 4.01 4.49 3hotA1 GLU 38 H 0.03 0.12 0.12 -0.55 8.60 8.32 3hotA1 GLU 38 HA 0.03 0.04 0.15 -0.75 4.29 3.76 3hotA1 GLU 38 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 3hotA1 GLU 38 HB3 0.03 0.00 -0.00 -0.04 1.99 1.98 3hotA1 GLU 38 HG2 0.03 -0.01 0.02 -0.04 2.34 2.33 3hotA1 GLU 38 HG3 0.04 -0.01 0.07 -0.04 2.34 2.40 3hotA1 GLN 39 H 0.04 0.11 -0.33 -0.55 8.47 7.74 3hotA1 GLN 39 HA 0.04 0.05 0.75 -0.75 4.36 4.45 3hotA1 GLN 39 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 3hotA1 GLN 39 HB3 0.02 -0.03 0.02 -0.04 2.02 1.98 3hotA1 GLN 39 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.35 3hotA1 GLN 39 HG3 0.02 -0.07 -0.07 -0.04 2.39 2.23 3hotA1 GLN 39 HE21 0.02 0.05 0.01 -0.04 6.97 7.01 3hotA1 GLN 39 HE22 0.03 -0.11 -0.01 -0.04 7.69 7.55 3hotA1 VAL 40 H 0.06 0.32 0.06 -0.55 8.24 8.13 3hotA1 VAL 40 HA 0.06 -0.00 0.43 -0.75 4.13 3.86 3hotA1 VAL 40 HB 0.08 0.27 -0.40 -0.04 2.12 2.04 3hotA1 VAL 40 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.67 3hotA1 VAL 40 HG23 0.11 -0.04 -0.07 -0.04 0.95 0.92 3hotA1 PRO 41 HA 0.09 -0.01 0.24 -0.51 4.44 4.25 3hotA1 PRO 41 HB2 0.17 0.06 -0.11 -0.04 2.28 2.36 3hotA1 PRO 41 HB3 0.13 -0.04 0.08 -0.04 2.02 2.16 3hotA1 PRO 41 HG2 0.15 0.04 -0.02 -0.04 2.03 2.16 3hotA1 PRO 41 HG3 0.11 0.03 0.05 -0.04 2.03 2.19 3hotA1 PRO 41 HD2 0.10 0.14 0.08 -0.04 3.68 3.95 3hotA1 PRO 41 HD3 0.07 0.12 0.09 -0.04 3.65 3.90 3hotA1 THR 42 H 0.06 0.05 0.16 -0.55 8.28 8.00 3hotA1 THR 42 HA 0.02 0.25 0.48 -0.75 4.39 4.38 3hotA1 THR 42 HB -0.04 -0.30 0.05 -0.04 4.32 3.99 3hotA1 THR 42 HG23 -0.05 0.02 0.12 -0.04 1.22 1.26 3hotA1 VAL 43 H -0.50 0.25 0.20 -0.55 8.24 7.65 3hotA1 VAL 43 HA -0.31 0.13 0.55 -0.75 4.13 3.75 3hotA1 VAL 43 HB -0.70 0.11 0.16 -0.04 2.12 1.65 3hotA1 VAL 43 HG13 -0.18 0.02 0.09 -0.04 0.97 0.86 3hotA1 VAL 43 HG23 -0.14 0.01 -0.07 -0.04 0.95 0.71 3hotA1 LYS 44 H -0.11 0.15 -0.11 -0.55 8.42 7.79 3hotA1 LYS 44 HA -0.07 0.07 0.37 -0.75 4.32 3.93 3hotA1 LYS 44 HB2 -0.06 0.04 0.09 -0.04 1.87 1.90 3hotA1 LYS 44 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.70 3hotA1 LYS 44 HG2 -0.05 0.04 -0.06 -0.04 1.46 1.35 3hotA1 LYS 44 HG3 -0.06 0.01 -0.19 -0.04 1.46 1.17 3hotA1 LYS 44 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.61 3hotA1 LYS 44 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.64 3hotA1 LYS 44 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.90 3hotA1 LYS 44 HE3 -0.05 -0.06 0.03 -0.04 2.99 2.87 3hotA1 THR 45 H -0.03 0.11 -0.38 -0.55 8.28 7.43 3hotA1 THR 45 HA -0.08 0.10 0.60 -0.75 4.39 4.26 3hotA1 THR 45 HB 0.04 -0.12 0.15 -0.04 4.32 4.36 3hotA1 THR 45 HG23 0.16 0.02 -0.11 -0.04 1.22 1.26 3hotA1 CYS 46 H 0.01 0.42 -0.23 -0.55 8.50 8.16 3hotA1 CYS 46 HA 0.25 0.10 0.58 -0.75 4.58 4.75 3hotA1 CYS 46 HB2 -0.06 0.08 0.25 -0.04 2.97 3.20 3hotA1 CYS 46 HB3 -0.16 -0.02 0.01 -0.04 2.97 2.76 3hotA1 GLU 47 H -0.08 0.63 0.09 -0.55 8.60 8.70 3hotA1 GLU 47 HA -0.06 -0.02 0.43 -0.75 4.29 3.89 3hotA1 GLU 47 HB2 -0.05 0.12 0.08 -0.04 2.09 2.20 3hotA1 GLU 47 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 3hotA1 GLU 47 HG2 -0.07 -0.08 0.03 -0.04 2.34 2.18 3hotA1 GLU 47 HG3 -0.10 0.16 -0.01 -0.04 2.34 2.35 3hotA1 ARG 48 H -0.04 0.27 -0.60 -0.55 8.46 7.54 3hotA1 ARG 48 HA -0.09 0.02 0.36 -0.75 4.34 3.87 3hotA1 ARG 48 HB2 -0.14 0.16 0.24 -0.04 1.90 2.12 3hotA1 ARG 48 HB3 -0.37 0.08 0.08 -0.04 1.80 1.55 3hotA1 ARG 48 HG2 -0.32 0.00 -0.02 -0.04 1.67 1.29 3hotA1 ARG 48 HG3 -0.16 -0.03 0.04 -0.04 1.67 1.48 3hotA1 ARG 48 HD2 -0.14 0.01 -0.04 -0.04 3.22 3.01 3hotA1 ARG 48 HD3 -0.20 -0.02 -0.01 -0.04 3.22 2.96 3hotA1 TRP 49 H 0.07 0.44 -0.07 -0.55 7.97 7.86 3hotA1 TRP 49 HA -0.30 -0.00 0.38 -0.75 4.62 3.94 3hotA1 TRP 49 HB2 0.08 0.12 0.23 -0.04 3.23 3.62 3hotA1 TRP 49 HB3 -0.04 -0.00 -0.04 -0.04 3.23 3.10 3hotA1 TRP 49 HD1 0.05 0.03 -0.01 -0.04 7.22 7.25 3hotA1 TRP 49 HE1 0.03 -0.04 0.01 -0.04 10.20 10.16 3hotA1 TRP 49 HE3 -0.62 -0.03 0.05 -0.04 7.59 6.94 3hotA1 TRP 49 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 3hotA1 TRP 49 HZ3 -0.17 -0.02 -0.02 -0.04 7.13 6.87 3hotA1 TRP 49 HH2 -0.03 0.07 -0.02 -0.04 7.19 7.18 3hotA1 PHE 50 H 0.39 0.56 -0.29 -0.55 8.34 8.44 3hotA1 PHE 50 HA 0.19 0.03 0.37 -0.75 4.62 4.46 3hotA1 PHE 50 HB2 0.08 0.04 0.17 -0.04 3.15 3.40 3hotA1 PHE 50 HB3 0.06 -0.02 0.00 -0.04 3.06 3.06 3hotA1 PHE 50 HD2 0.23 -0.05 -0.04 -0.04 7.28 7.38 3hotA1 PHE 50 HE2 0.14 0.00 -0.04 -0.04 7.38 7.44 3hotA1 PHE 50 HZ 0.16 0.26 -0.20 -0.04 7.32 7.49 3hotA1 GLN 51 H 0.11 0.48 -0.05 -0.55 8.47 8.47 3hotA1 GLN 51 HA 0.03 -0.02 0.40 -0.75 4.36 4.02 3hotA1 GLN 51 HB2 -0.03 0.20 0.17 -0.04 2.15 2.45 3hotA1 GLN 51 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 3hotA1 GLN 51 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 3hotA1 GLN 51 HG3 0.05 0.03 0.11 -0.04 2.39 2.54 3hotA1 GLN 51 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.86 3hotA1 GLN 51 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 3hotA1 ARG 52 H -0.11 0.34 -0.29 -0.55 8.46 7.85 3hotA1 ARG 52 HA -0.08 0.02 0.43 -0.75 4.34 3.96 3hotA1 ARG 52 HB2 -0.14 0.07 0.14 -0.04 1.90 1.93 3hotA1 ARG 52 HB3 -0.12 -0.02 -0.07 -0.04 1.80 1.54 3hotA1 ARG 52 HG2 -0.04 -0.01 0.01 -0.04 1.67 1.59 3hotA1 ARG 52 HG3 -0.11 -0.02 -0.01 -0.04 1.67 1.50 3hotA1 ARG 52 HD2 -0.27 0.01 -0.02 -0.04 3.22 2.89 3hotA1 ARG 52 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3hotA1 PHE 53 H -0.30 0.53 -0.11 -0.55 8.34 7.91 3hotA1 PHE 53 HA -0.21 -0.03 0.59 -0.75 4.62 4.21 3hotA1 PHE 53 HB2 -1.07 0.13 0.19 -0.04 3.15 2.35 3hotA1 PHE 53 HB3 -1.37 -0.04 0.07 -0.04 3.06 1.68 3hotA1 PHE 53 HD2 -0.32 -0.05 -0.05 -0.04 7.28 6.81 3hotA1 PHE 53 HE2 -0.07 -0.05 -0.11 -0.04 7.38 7.11 3hotA1 PHE 53 HZ -0.50 0.01 -0.09 -0.04 7.32 6.70 3hotA1 LYS 54 H -0.07 0.45 -0.12 -0.55 8.42 8.12 3hotA1 LYS 54 HA 0.10 0.05 0.38 -0.75 4.32 4.09 3hotA1 LYS 54 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 3hotA1 LYS 54 HB3 0.05 -0.05 0.10 -0.04 1.79 1.85 3hotA1 LYS 54 HG2 0.12 -0.03 -0.01 -0.04 1.46 1.50 3hotA1 LYS 54 HG3 -0.05 0.15 0.01 -0.04 1.46 1.53 3hotA1 LYS 54 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 3hotA1 LYS 54 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.67 3hotA1 LYS 54 HE2 0.12 0.01 -0.05 -0.04 2.99 3.03 3hotA1 LYS 54 HE3 0.13 -0.04 -0.15 -0.04 2.99 2.88 3hotA1 SER 55 H -0.01 0.19 -0.46 -0.55 8.46 7.63 3hotA1 SER 55 HA 0.02 0.05 0.77 -0.75 4.49 4.57 3hotA1 SER 55 HB2 -0.01 0.16 0.07 -0.04 3.95 4.13 3hotA1 SER 55 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 3hotA1 GLY 56 H 0.02 0.16 -0.19 -0.55 8.43 7.87 3hotA1 GLY 56 HA2 0.05 0.03 0.48 -0.51 4.01 4.06 3hotA1 GLY 56 HA3 0.03 0.07 0.63 -0.51 4.01 4.22 3hotA1 ASP 57 H -0.01 0.25 0.21 -0.55 8.40 8.29 3hotA1 ASP 57 HA -0.04 0.02 0.18 -0.75 4.63 4.04 3hotA1 ASP 57 HB2 0.09 -0.05 -0.02 -0.04 2.71 2.69 3hotA1 ASP 57 HB3 0.04 0.37 0.23 -0.04 2.70 3.30 3hotA1 PHE 58 H 0.24 0.22 0.07 -0.55 8.34 8.33 3hotA1 PHE 58 HA 0.07 0.18 0.61 -0.75 4.62 4.73 3hotA1 PHE 58 HB2 0.04 -0.04 0.22 -0.04 3.15 3.34 3hotA1 PHE 58 HB3 0.04 0.03 0.06 -0.04 3.06 3.15 3hotA1 PHE 58 HD2 0.04 -0.00 0.04 -0.04 7.28 7.32 3hotA1 PHE 58 HE2 0.04 0.02 -0.02 -0.04 7.38 7.37 3hotA1 PHE 58 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 3hotA1 ASP 59 H 0.11 0.23 -0.20 -0.55 8.40 7.99 3hotA1 ASP 59 HA 0.15 0.13 0.67 -0.75 4.63 4.83 3hotA1 ASP 59 HB2 0.31 -0.01 0.06 -0.04 2.71 3.03 3hotA1 ASP 59 HB3 0.41 0.02 0.10 -0.04 2.70 3.19 3hotA1 VAL 60 H 0.14 0.49 -0.21 -0.55 8.24 8.11 3hotA1 VAL 60 HA 0.08 -0.00 0.24 -0.75 4.13 3.69 3hotA1 VAL 60 HB 0.03 -0.01 0.02 -0.04 2.12 2.12 3hotA1 VAL 60 HG13 0.05 0.02 0.02 -0.04 0.97 1.02 3hotA1 VAL 60 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 3hotA1 ASP 61 H 0.07 0.10 -0.19 -0.55 8.40 7.83 3hotA1 ASP 61 HA 0.06 0.14 0.87 -0.75 4.63 4.95 3hotA1 ASP 61 HB2 0.03 -0.08 -0.03 -0.04 2.71 2.59 3hotA1 ASP 61 HB3 0.01 0.34 0.00 -0.04 2.70 3.01 3hotA1 ASP 62 H 0.03 0.08 0.10 -0.55 8.40 8.06 3hotA1 ASP 62 HA -0.00 0.06 0.63 -0.75 4.63 4.57 3hotA1 ASP 62 HB2 -0.21 0.00 -0.05 -0.04 2.71 2.41 3hotA1 ASP 62 HB3 -0.18 0.05 0.07 -0.04 2.70 2.60 3hotA1 LYS 63 H -0.07 0.08 0.07 -0.55 8.42 7.95 3hotA1 LYS 63 HA -0.05 0.08 0.62 -0.75 4.32 4.22 3hotA1 LYS 63 HB2 -0.04 -0.00 0.09 -0.04 1.87 1.88 3hotA1 LYS 63 HB3 -0.06 0.02 0.02 -0.04 1.79 1.72 3hotA1 LYS 63 HG2 -0.04 0.12 -0.01 -0.04 1.46 1.49 3hotA1 LYS 63 HG3 -0.03 -0.06 0.11 -0.04 1.46 1.44 3hotA1 LYS 63 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 3hotA1 LYS 63 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 3hotA1 LYS 63 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3hotA1 LYS 63 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 3hotA1 GLU 64 H -0.05 0.07 0.09 -0.55 8.60 8.16 3hotA1 GLU 64 HA -0.08 -0.04 0.28 -0.75 4.29 3.69 3hotA1 GLU 64 HB2 -0.02 -0.06 0.16 -0.04 2.09 2.13 3hotA1 GLU 64 HB3 -0.02 0.07 0.07 -0.04 1.99 2.07 3hotA1 GLU 64 HG2 0.01 0.06 -0.02 -0.04 2.34 2.34 3hotA1 GLU 64 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 3hotA1 HIS 65 H -0.07 0.00 0.13 -0.55 8.41 7.92 3hotA1 HIS 65 HA -0.01 0.07 0.47 -0.75 4.63 4.41 3hotA1 HIS 65 HB2 -0.00 0.02 0.10 -0.04 3.26 3.33 3hotA1 HIS 65 HB3 -0.01 -0.10 0.23 -0.04 3.20 3.28 3hotA1 HIS 65 HD2 -0.01 -0.02 0.05 -0.04 6.97 6.95 3hotA1 HIS 65 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 3hotA1 GLY 66 H 0.12 0.04 0.14 -0.55 8.43 8.18 3hotA1 GLY 66 HA2 0.03 0.13 0.63 -0.51 4.01 4.29 3hotA1 GLY 66 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 3hotA1 LYS 67 H 0.01 0.27 0.15 -0.55 8.42 8.30 3hotA1 LYS 67 HA 0.01 0.10 0.65 -0.75 4.32 4.33 3hotA1 LYS 67 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 3hotA1 LYS 67 HB3 0.02 0.04 -0.35 -0.04 1.79 1.46 3hotA1 LYS 67 HG2 0.00 -0.08 -0.00 -0.04 1.46 1.33 3hotA1 LYS 67 HG3 -0.01 0.17 -0.17 -0.04 1.46 1.41 3hotA1 LYS 67 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.55 3hotA1 LYS 67 HD3 0.01 0.08 -0.11 -0.04 1.68 1.61 3hotA1 LYS 67 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3hotA1 LYS 67 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 3hotA1 PRO 68 HA -0.01 0.08 0.47 -0.51 4.44 4.47 3hotA1 PRO 68 HB2 -0.02 -0.01 -0.07 -0.04 2.28 2.13 3hotA1 PRO 68 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 3hotA1 PRO 68 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 3hotA1 PRO 68 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 3hotA1 PRO 68 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 3hotA1 PRO 68 HD3 -0.00 0.12 0.10 -0.04 3.65 3.83 3hotA1 PRO 69 HA -0.02 0.09 0.73 -0.51 4.44 4.73 3hotA1 PRO 69 HB2 -0.01 0.12 -0.03 -0.04 2.28 2.31 3hotA1 PRO 69 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 3hotA1 PRO 69 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 3hotA1 PRO 69 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 3hotA1 PRO 69 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 3hotA1 PRO 69 HD3 -0.01 0.07 0.23 -0.04 3.65 3.90 3hotA1 LYS 70 H -0.05 0.08 0.10 -0.55 8.42 7.99 3hotA1 LYS 70 HA -0.10 0.04 0.38 -0.75 4.32 3.88 3hotA1 LYS 70 HB2 -0.10 -0.05 -0.13 -0.04 1.87 1.54 3hotA1 LYS 70 HB3 -0.21 0.06 -0.01 -0.04 1.79 1.59 3hotA1 LYS 70 HG2 -0.08 0.08 0.02 -0.04 1.46 1.44 3hotA1 LYS 70 HG3 -0.06 -0.01 0.11 -0.04 1.46 1.46 3hotA1 LYS 70 HD2 -0.05 0.03 0.03 -0.04 1.69 1.65 3hotA1 LYS 70 HD3 -0.09 -0.10 0.02 -0.04 1.68 1.47 3hotA1 LYS 70 HE2 -0.16 0.04 0.03 -0.04 2.99 2.86 3hotA1 LYS 70 HE3 -0.08 0.05 0.01 -0.04 2.99 2.94 3hotA1 ARG 71 H -0.11 0.08 0.15 -0.55 8.46 8.03 3hotA1 ARG 71 HA 0.01 0.16 0.60 -0.75 4.34 4.36 3hotA1 ARG 71 HB2 0.08 -0.06 0.10 -0.04 1.90 1.98 3hotA1 ARG 71 HB3 0.10 0.06 0.02 -0.04 1.80 1.95 3hotA1 ARG 71 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 3hotA1 ARG 71 HG3 0.01 0.09 -0.03 -0.04 1.67 1.69 3hotA1 ARG 71 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 3hotA1 ARG 71 HD3 0.05 0.00 -0.00 -0.04 3.22 3.24 3hotA1 TYR 72 H -0.30 0.14 -0.00 -0.55 8.29 7.57 3hotA1 TYR 72 HA -0.00 0.12 0.47 -0.75 4.56 4.39 3hotA1 TYR 72 HB2 -0.00 0.00 0.06 -0.04 3.06 3.08 3hotA1 TYR 72 HB3 -0.00 0.17 -0.01 -0.04 2.98 3.10 3hotA1 TYR 72 HD2 -0.00 0.07 -0.16 -0.04 7.15 7.02 3hotA1 TYR 72 HE2 -0.00 -0.04 -0.06 -0.04 6.85 6.70 3hotA1 GLU 73 H 0.04 0.15 0.01 -0.55 8.60 8.26 3hotA1 GLU 73 HA -0.13 0.22 0.81 -0.75 4.29 4.43 3hotA1 GLU 73 HB2 -0.01 -0.10 0.11 -0.04 2.09 2.04 3hotA1 GLU 73 HB3 -0.05 0.08 0.07 -0.04 1.99 2.05 3hotA1 GLU 73 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 3hotA1 GLU 73 HG3 -0.00 0.07 -0.03 -0.04 2.34 2.34 3hotA1 ASP 74 H -0.01 0.18 0.14 -0.55 8.40 8.17 3hotA1 ASP 74 HA 0.09 0.11 0.27 -0.75 4.63 4.34 3hotA1 ASP 74 HB2 0.01 -0.05 0.21 -0.04 2.71 2.85 3hotA1 ASP 74 HB3 0.03 0.05 0.07 -0.04 2.70 2.81 3hotA1 ALA 75 H 0.03 0.14 0.00 -0.55 8.40 8.02 3hotA1 ALA 75 HA 0.03 0.04 0.19 -0.75 4.34 3.84 3hotA1 ALA 75 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3hotA1 GLU 76 H 0.07 0.27 -0.85 -0.55 8.60 7.55 3hotA1 GLU 76 HA 0.03 0.11 0.62 -0.75 4.29 4.29 3hotA1 GLU 76 HB2 0.07 -0.08 0.03 -0.04 2.09 2.06 3hotA1 GLU 76 HB3 0.14 0.17 0.10 -0.04 1.99 2.36 3hotA1 GLU 76 HG2 0.02 0.03 -0.23 -0.04 2.34 2.12 3hotA1 GLU 76 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 3hotA1 LEU 77 H 0.11 0.44 0.20 -0.55 8.37 8.58 3hotA1 LEU 77 HA -0.04 0.09 0.50 -0.75 4.35 4.15 3hotA1 LEU 77 HB2 -0.04 0.03 0.07 -0.04 1.64 1.67 3hotA1 LEU 77 HB3 0.10 0.07 0.14 -0.04 1.64 1.91 3hotA1 LEU 77 HG -0.03 0.00 -0.05 -0.04 1.64 1.52 3hotA1 LEU 77 HD13 0.04 0.00 -0.22 -0.04 0.93 0.71 3hotA1 LEU 77 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 3hotA1 GLN 78 H 0.04 0.41 -0.17 -0.55 8.47 8.20 3hotA1 GLN 78 HA 0.01 0.05 0.36 -0.75 4.36 4.03 3hotA1 GLN 78 HB2 0.03 -0.04 -0.13 -0.04 2.15 1.96 3hotA1 GLN 78 HB3 0.02 0.11 -0.12 -0.04 2.02 1.99 3hotA1 GLN 78 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.34 3hotA1 GLN 78 HG3 0.01 -0.00 -0.05 -0.04 2.39 2.32 3hotA1 GLN 78 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 3hotA1 GLN 78 HE22 0.01 0.01 -0.10 -0.04 7.69 7.57 3hotA1 ALA 79 H 0.01 0.27 -0.57 -0.55 8.40 7.57 3hotA1 ALA 79 HA 0.00 0.03 0.42 -0.75 4.34 4.04 3hotA1 ALA 79 HB3 0.01 0.07 0.12 -0.04 1.41 1.57 3hotA1 LEU 80 H -0.01 0.37 -0.49 -0.55 8.37 7.70 3hotA1 LEU 80 HA -0.01 0.08 0.64 -0.75 4.35 4.30 3hotA1 LEU 80 HB2 -0.03 0.12 0.20 -0.04 1.64 1.89 3hotA1 LEU 80 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 3hotA1 LEU 80 HG -0.03 -0.05 0.05 -0.04 1.64 1.58 3hotA1 LEU 80 HD13 -0.02 0.04 -0.05 -0.04 0.93 0.86 3hotA1 LEU 80 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 3hotA1 LEU 81 H -0.01 0.32 -0.09 -0.55 8.37 8.05 3hotA1 LEU 81 HA -0.01 0.24 0.31 -0.75 4.35 4.13 3hotA1 LEU 81 HB2 -0.00 0.07 0.03 -0.04 1.64 1.69 3hotA1 LEU 81 HB3 -0.01 0.03 0.02 -0.04 1.64 1.64 3hotA1 LEU 81 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 3hotA1 LEU 81 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 3hotA1 LEU 81 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 3hotA1 ASP 82 H -0.00 0.28 -0.34 -0.55 8.40 7.79 3hotA1 ASP 82 HA -0.00 0.03 0.37 -0.75 4.63 4.28 3hotA1 ASP 82 HB2 -0.00 0.07 0.06 -0.04 2.71 2.80 3hotA1 ASP 82 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.60 3hotA1 GLU 83 H -0.01 0.23 -0.45 -0.55 8.60 7.83 3hotA1 GLU 83 HA -0.01 0.00 0.54 -0.75 4.29 4.07 3hotA1 GLU 83 HB2 -0.01 0.26 0.23 -0.04 2.09 2.52 3hotA1 GLU 83 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 3hotA1 GLU 83 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.29 3hotA1 GLU 83 HG3 -0.01 0.13 0.10 -0.04 2.34 2.52 3hotA1 ASP 84 H -0.01 0.44 -0.00 -0.55 8.40 8.28 3hotA1 ASP 84 HA -0.01 0.15 0.89 -0.75 4.63 4.91 3hotA1 ASP 84 HB2 -0.01 0.03 -0.06 -0.04 2.71 2.63 3hotA1 ASP 84 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 3hotA1 ASP 85 H -0.01 0.16 0.04 -0.55 8.40 8.04 3hotA1 ASP 85 HA -0.01 0.12 0.37 -0.75 4.63 4.35 3hotA1 ASP 85 HB2 -0.01 0.06 0.14 -0.04 2.71 2.85 3hotA1 ASP 85 HB3 -0.02 -0.07 0.09 -0.04 2.70 2.66 3hotA1 ALA 86 H -0.02 0.07 -0.31 -0.55 8.40 7.59 3hotA1 ALA 86 HA -0.03 0.24 0.94 -0.75 4.34 4.74 3hotA1 ALA 86 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 3hotA1 GLN 87 H -0.02 0.30 0.06 -0.55 8.47 8.26 3hotA1 GLN 87 HA -0.02 0.13 0.73 -0.75 4.36 4.44 3hotA1 GLN 87 HB2 -0.03 0.00 -0.08 -0.04 2.15 2.01 3hotA1 GLN 87 HB3 -0.03 -0.09 0.03 -0.04 2.02 1.89 3hotA1 GLN 87 HG2 -0.02 -0.01 -0.10 -0.04 2.40 2.22 3hotA1 GLN 87 HG3 -0.02 0.15 -0.23 -0.04 2.39 2.25 3hotA1 GLN 87 HE21 -0.02 -0.00 0.03 -0.04 6.97 6.93 3hotA1 GLN 87 HE22 -0.02 0.12 0.07 -0.04 7.69 7.82 3hotA1 THR 88 H -0.02 0.12 0.10 -0.55 8.28 7.93 3hotA1 THR 88 HA -0.02 0.26 0.71 -0.75 4.39 4.58 3hotA1 THR 88 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 3hotA1 THR 88 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.14 3hotA1 GLN 89 H -0.02 0.23 0.13 -0.55 8.47 8.27 3hotA1 GLN 89 HA -0.03 0.13 0.33 -0.75 4.36 4.04 3hotA1 GLN 89 HB2 -0.01 -0.00 0.15 -0.04 2.15 2.25 3hotA1 GLN 89 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 3hotA1 GLN 89 HG2 -0.01 0.03 -0.09 -0.04 2.40 2.29 3hotA1 GLN 89 HG3 -0.01 0.06 0.02 -0.04 2.39 2.41 3hotA1 GLN 89 HE21 -0.00 0.05 0.02 -0.04 6.97 6.99 3hotA1 GLN 89 HE22 -0.01 0.07 -0.04 -0.04 7.69 7.68 3hotA1 LYS 90 H -0.02 0.14 -0.12 -0.55 8.42 7.87 3hotA1 LYS 90 HA -0.02 0.01 0.27 -0.75 4.32 3.83 3hotA1 LYS 90 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 3hotA1 LYS 90 HB3 -0.02 0.05 -0.04 -0.04 1.79 1.74 3hotA1 LYS 90 HG2 -0.01 -0.01 0.13 -0.04 1.46 1.53 3hotA1 LYS 90 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 3hotA1 LYS 90 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.54 3hotA1 LYS 90 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 3hotA1 LYS 90 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3hotA1 LYS 90 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3hotA1 GLN 91 H -0.03 0.43 -1.03 -0.55 8.47 7.30 3hotA1 GLN 91 HA -0.03 0.12 0.38 -0.75 4.36 4.09 3hotA1 GLN 91 HB2 -0.02 -0.09 -0.07 -0.04 2.15 1.93 3hotA1 GLN 91 HB3 -0.03 0.14 0.12 -0.04 2.02 2.21 3hotA1 GLN 91 HG2 -0.02 0.05 -0.05 -0.04 2.40 2.33 3hotA1 GLN 91 HG3 -0.02 0.02 0.00 -0.04 2.39 2.35 3hotA1 GLN 91 HE21 -0.02 0.07 0.04 -0.04 6.97 7.02 3hotA1 GLN 91 HE22 -0.02 0.06 -0.04 -0.04 7.69 7.65 3hotA1 LEU 92 H -0.04 0.38 0.14 -0.55 8.37 8.31 3hotA1 LEU 92 HA -0.06 0.13 0.67 -0.75 4.35 4.34 3hotA1 LEU 92 HB2 -0.08 0.00 -0.08 -0.04 1.64 1.45 3hotA1 LEU 92 HB3 -0.07 0.03 0.03 -0.04 1.64 1.59 3hotA1 LEU 92 HG -0.04 -0.06 -0.15 -0.04 1.64 1.35 3hotA1 LEU 92 HD13 -0.04 0.01 -0.22 -0.04 0.93 0.64 3hotA1 LEU 92 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 3hotA1 ALA 93 H -0.05 0.47 -0.16 -0.55 8.40 8.11 3hotA1 ALA 93 HA -0.09 0.04 0.28 -0.75 4.34 3.81 3hotA1 ALA 93 HB3 -0.03 0.08 -0.17 -0.04 1.41 1.25 3hotA1 GLU 94 H -0.04 0.23 -0.21 -0.55 8.60 8.04 3hotA1 GLU 94 HA -0.03 0.05 0.27 -0.75 4.29 3.83 3hotA1 GLU 94 HB2 -0.03 0.07 0.14 -0.04 2.09 2.23 3hotA1 GLU 94 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 3hotA1 GLU 94 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 3hotA1 GLU 94 HG3 -0.02 0.06 0.09 -0.04 2.34 2.43 3hotA1 GLN 95 H -0.05 0.23 -0.40 -0.55 8.47 7.71 3hotA1 GLN 95 HA -0.03 0.04 0.41 -0.75 4.36 4.02 3hotA1 GLN 95 HB2 -0.06 0.06 0.10 -0.04 2.15 2.22 3hotA1 GLN 95 HB3 -0.05 -0.02 0.04 -0.04 2.02 1.96 3hotA1 GLN 95 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.37 3hotA1 GLN 95 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.34 3hotA1 GLN 95 HE21 -0.03 -0.07 -0.04 -0.04 6.97 6.79 3hotA1 GLN 95 HE22 -0.04 0.34 0.14 -0.04 7.69 8.10 3hotA1 LEU 96 H -0.09 0.53 -0.50 -0.55 8.37 7.77 3hotA1 LEU 96 HA -0.09 0.19 0.91 -0.75 4.35 4.60 3hotA1 LEU 96 HB2 -0.25 0.25 0.05 -0.04 1.64 1.65 3hotA1 LEU 96 HB3 -0.40 -0.14 0.12 -0.04 1.64 1.18 3hotA1 LEU 96 HG -0.46 -0.07 0.02 -0.04 1.64 1.09 3hotA1 LEU 96 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.67 3hotA1 LEU 96 HD23 -0.44 -0.03 -0.07 -0.04 0.89 0.31 3hotA1 GLU 97 H -0.04 0.36 -0.16 -0.55 8.60 8.22 3hotA1 GLU 97 HA -0.01 0.02 0.32 -0.75 4.29 3.86 3hotA1 GLU 97 HB2 0.03 0.15 0.04 -0.04 2.09 2.26 3hotA1 GLU 97 HB3 0.01 -0.08 0.11 -0.04 1.99 1.99 3hotA1 GLU 97 HG2 -0.01 -0.02 -0.39 -0.04 2.34 1.89 3hotA1 GLU 97 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 3hotA1 VAL 98 H -0.05 0.10 -0.85 -0.55 8.24 6.89 3hotA1 VAL 98 HA 0.04 0.08 0.46 -0.75 4.13 3.95 3hotA1 VAL 98 HB 0.08 0.21 -0.02 -0.04 2.12 2.36 3hotA1 VAL 98 HG13 -0.04 0.05 -0.18 -0.04 0.97 0.76 3hotA1 VAL 98 HG23 0.17 -0.07 0.03 -0.04 0.95 1.04 3hotA1 SER 99 H 0.03 0.06 0.10 -0.55 8.46 8.11 3hotA1 SER 99 HA 0.00 0.20 0.46 -0.75 4.49 4.40 3hotA1 SER 99 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 3hotA1 SER 99 HB3 0.01 0.13 0.13 -0.04 3.93 4.16 3hotA1 GLN 100 H 0.00 0.16 0.14 -0.55 8.47 8.23 3hotA1 GLN 100 HA -0.01 0.20 0.46 -0.75 4.36 4.25 3hotA1 GLN 100 HB2 -0.01 0.08 0.05 -0.04 2.15 2.23 3hotA1 GLN 100 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.11 3hotA1 GLN 100 HG2 -0.01 -0.07 -0.12 -0.04 2.40 2.16 3hotA1 GLN 100 HG3 -0.01 -0.02 -0.05 -0.04 2.39 2.27 3hotA1 GLN 100 HE21 -0.00 0.09 -0.10 -0.04 6.97 6.92 3hotA1 GLN 100 HE22 -0.00 -0.09 -0.18 -0.04 7.69 7.38 3hotA1 GLN 101 H 0.01 0.16 0.08 -0.55 8.47 8.17 3hotA1 GLN 101 HA 0.01 0.08 0.36 -0.75 4.36 4.06 3hotA1 GLN 101 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 3hotA1 GLN 101 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 3hotA1 GLN 101 HG2 0.00 0.10 0.05 -0.04 2.40 2.51 3hotA1 GLN 101 HG3 0.00 0.02 0.07 -0.04 2.39 2.44 3hotA1 GLN 101 HE21 0.00 0.02 0.05 -0.04 6.97 7.00 3hotA1 GLN 101 HE22 0.00 0.07 0.03 -0.04 7.69 7.76 3hotA1 ALA 102 H 0.03 -0.05 -0.66 -0.55 8.40 7.17 3hotA1 ALA 102 HA 0.06 0.07 0.28 -0.75 4.34 3.99 3hotA1 ALA 102 HB3 0.08 0.10 -0.07 -0.04 1.41 1.48 3hotA1 VAL 103 H 0.02 0.35 -0.27 -0.55 8.24 7.79 3hotA1 VAL 103 HA 0.08 0.06 0.34 -0.75 4.13 3.86 3hotA1 VAL 103 HB -0.01 -0.07 0.06 -0.04 2.12 2.06 3hotA1 VAL 103 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.78 3hotA1 VAL 103 HG23 -0.06 0.06 -0.00 -0.04 0.95 0.90 3hotA1 SER 104 H 0.02 0.45 -0.03 -0.55 8.46 8.35 3hotA1 SER 104 HA 0.01 -0.00 0.38 -0.75 4.49 4.13 3hotA1 SER 104 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 3hotA1 SER 104 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 3hotA1 ASN 105 H 0.03 0.49 -0.17 -0.55 8.53 8.33 3hotA1 ASN 105 HA 0.02 0.02 0.33 -0.75 4.76 4.37 3hotA1 ASN 105 HB2 0.04 0.14 0.09 -0.04 2.88 3.11 3hotA1 ASN 105 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.72 3hotA1 ASN 105 HD21 0.02 -0.09 -0.11 -0.04 7.03 6.80 3hotA1 ASN 105 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 3hotA1 ARG 106 H 0.08 0.38 -0.12 -0.55 8.46 8.25 3hotA1 ARG 106 HA 0.03 0.05 0.46 -0.75 4.34 4.13 3hotA1 ARG 106 HB2 0.13 0.05 0.12 -0.04 1.90 2.16 3hotA1 ARG 106 HB3 0.18 0.03 0.03 -0.04 1.80 2.00 3hotA1 ARG 106 HG2 0.05 -0.06 0.11 -0.04 1.67 1.72 3hotA1 ARG 106 HG3 -0.01 0.00 0.06 -0.04 1.67 1.69 3hotA1 ARG 106 HD2 0.24 0.02 -0.07 -0.04 3.22 3.36 3hotA1 ARG 106 HD3 0.04 -0.13 -0.01 -0.04 3.22 3.07 3hotA1 LEU 107 H 0.05 0.52 -0.14 -0.55 8.37 8.25 3hotA1 LEU 107 HA 0.03 -0.07 0.43 -0.75 4.35 3.98 3hotA1 LEU 107 HB2 0.02 0.17 0.16 -0.04 1.64 1.94 3hotA1 LEU 107 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.51 3hotA1 LEU 107 HG 0.03 -0.03 -0.02 -0.04 1.64 1.57 3hotA1 LEU 107 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.71 3hotA1 LEU 107 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 3hotA1 ARG 108 H 0.02 0.51 -0.06 -0.55 8.46 8.37 3hotA1 ARG 108 HA 0.01 0.10 0.44 -0.75 4.34 4.14 3hotA1 ARG 108 HB2 0.01 -0.10 0.06 -0.04 1.90 1.83 3hotA1 ARG 108 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 3hotA1 ARG 108 HG2 0.01 0.07 -0.37 -0.04 1.67 1.34 3hotA1 ARG 108 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.61 3hotA1 ARG 108 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 3hotA1 ARG 108 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 3hotA1 GLU 109 H 0.02 0.51 -0.06 -0.55 8.60 8.53 3hotA1 GLU 109 HA 0.01 -0.04 0.43 -0.75 4.29 3.93 3hotA1 GLU 109 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 3hotA1 GLU 109 HB3 0.01 -0.04 0.25 -0.04 1.99 2.17 3hotA1 GLU 109 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 3hotA1 GLU 109 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.23 3hotA1 MET 110 H 0.02 0.81 0.09 -0.55 8.47 8.85 3hotA1 MET 110 HA 0.01 -0.04 0.57 -0.75 4.52 4.31 3hotA1 MET 110 HB2 0.02 0.11 0.14 -0.04 2.15 2.38 3hotA1 MET 110 HB3 0.02 -0.15 0.16 -0.04 2.03 2.01 3hotA1 MET 110 HG2 0.02 -0.09 0.06 -0.04 2.63 2.58 3hotA1 MET 110 HG3 0.02 -0.01 0.07 -0.04 2.56 2.60 3hotA1 MET 110 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 3hotA1 GLY 111 H 0.01 -0.01 0.13 -0.55 8.43 8.02 3hotA1 GLY 111 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 3hotA1 GLY 111 HA3 0.01 -0.09 0.36 -0.51 4.01 3.77 3hotA1 LYS 112 H 0.01 0.24 -0.71 -0.55 8.42 7.41 3hotA1 LYS 112 HA 0.00 -0.02 0.02 -0.75 4.32 3.57 3hotA1 LYS 112 HB2 0.01 0.12 -0.02 -0.04 1.87 1.93 3hotA1 LYS 112 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 3hotA1 LYS 112 HG2 0.01 -0.11 -0.03 -0.04 1.46 1.29 3hotA1 LYS 112 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 3hotA1 LYS 112 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 3hotA1 LYS 112 HD3 0.00 0.04 -0.07 -0.04 1.68 1.61 3hotA1 LYS 112 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.86 3hotA1 LYS 112 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 3hotA1 ILE 113 H -0.00 0.25 0.17 -0.55 8.25 8.12 3hotA1 ILE 113 HA -0.00 0.08 0.55 -0.75 4.18 4.06 3hotA1 ILE 113 HB -0.01 0.02 -0.09 -0.04 1.89 1.77 3hotA1 ILE 113 HG12 -0.00 0.16 -0.15 -0.04 1.49 1.46 3hotA1 ILE 113 HG13 -0.00 -0.08 -0.02 -0.04 1.21 1.06 3hotA1 ILE 113 HG23 -0.00 0.05 -0.02 -0.04 0.93 0.92 3hotA1 ILE 113 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 3hotA1 GLN 114 H -0.01 0.14 0.13 -0.55 8.47 8.19 3hotA1 GLN 114 HA -0.02 0.17 0.78 -0.75 4.36 4.54 3hotA1 GLN 114 HB2 -0.03 0.03 -0.04 -0.04 2.15 2.07 3hotA1 GLN 114 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 3hotA1 GLN 114 HG2 -0.02 -0.01 0.06 -0.04 2.40 2.39 3hotA1 GLN 114 HG3 -0.02 0.02 0.10 -0.04 2.39 2.45 3hotA1 GLN 114 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 3hotA1 GLN 114 HE22 -0.02 0.01 0.00 -0.04 7.69 7.65 3hotA1 LYS 115 H -0.03 0.26 0.17 -0.55 8.42 8.27 3hotA1 LYS 115 HA -0.03 0.14 0.78 -0.75 4.32 4.45 3hotA1 LYS 115 HB2 -0.03 0.07 -0.13 -0.04 1.87 1.75 3hotA1 LYS 115 HB3 -0.02 0.05 -0.02 -0.04 1.79 1.76 3hotA1 LYS 115 HG2 -0.02 0.05 -0.24 -0.04 1.46 1.21 3hotA1 LYS 115 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 3hotA1 LYS 115 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 3hotA1 LYS 115 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.52 3hotA1 LYS 115 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 3hotA1 LYS 115 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.88 3hotA1 VAL 116 H -0.05 0.15 0.09 -0.55 8.24 7.88 3hotA1 VAL 116 HA -0.10 0.01 0.47 -0.75 4.13 3.76 3hotA1 VAL 116 HB -0.12 0.12 -0.04 -0.04 2.12 2.04 3hotA1 VAL 116 HG13 -0.10 -0.01 0.01 -0.04 0.97 0.83 3hotA1 VAL 116 HG23 -0.05 -0.00 0.09 -0.04 0.95 0.95 3hotA1 GLY 117 H -0.14 0.05 0.18 -0.55 8.43 7.97 3hotA1 GLY 117 HA2 -0.09 0.05 0.26 -0.51 4.01 3.72 3hotA1 GLY 117 HA3 -0.14 0.02 0.32 -0.51 4.01 3.69 3hotA1 ARG 118 H -0.08 0.07 0.12 -0.55 8.46 8.01 3hotA1 ARG 118 HA -0.09 0.10 0.44 -0.75 4.34 4.04 3hotA1 ARG 118 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.83 3hotA1 ARG 118 HB3 0.00 0.12 0.01 -0.04 1.80 1.88 3hotA1 ARG 118 HG2 -0.02 0.05 -0.02 -0.04 1.67 1.63 3hotA1 ARG 118 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 3hotA1 ARG 118 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 3hotA1 ARG 118 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3hotA1 TRP 119 H 0.11 0.12 0.15 -0.55 7.97 7.80 3hotA1 TRP 119 HA -0.05 0.10 0.73 -0.75 4.62 4.64 3hotA1 TRP 119 HB2 -0.04 -0.03 0.11 -0.04 3.23 3.23 3hotA1 TRP 119 HB3 -0.05 0.06 -0.11 -0.04 3.23 3.08 3hotA1 TRP 119 HD1 -0.04 -0.00 -0.00 -0.04 7.22 7.14 3hotA1 TRP 119 HE1 -0.04 -0.01 -0.02 -0.04 10.20 10.09 3hotA1 TRP 119 HE3 -0.04 -0.03 0.09 -0.04 7.59 7.57 3hotA1 TRP 119 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.34 3hotA1 TRP 119 HZ3 -0.02 -0.02 0.00 -0.04 7.13 7.04 3hotA1 TRP 119 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.09 3hotA1 VAL 120 H 0.31 0.16 0.12 -0.55 8.24 8.28 3hotA1 VAL 120 HA -0.18 0.21 0.78 -0.75 4.13 4.19 3hotA1 VAL 120 HB 0.03 0.00 0.02 -0.04 2.12 2.13 3hotA1 VAL 120 HG13 -0.13 -0.03 -0.11 -0.04 0.97 0.65 3hotA1 VAL 120 HG23 -0.16 0.01 -0.03 -0.04 0.95 0.73 3hotA1 PRO 121 HA -0.06 0.04 0.32 -0.51 4.44 4.23 3hotA1 PRO 121 HB2 0.03 0.09 0.10 -0.04 2.28 2.46 3hotA1 PRO 121 HB3 0.06 -0.05 0.04 -0.04 2.02 2.03 3hotA1 PRO 121 HG2 -0.27 0.01 0.10 -0.04 2.03 1.83 3hotA1 PRO 121 HG3 -0.13 0.01 0.07 -0.04 2.03 1.94 3hotA1 PRO 121 HD2 -1.68 0.12 0.21 -0.04 3.68 2.29 3hotA1 PRO 121 HD3 -0.42 0.19 0.20 -0.04 3.65 3.57 3hotA1 HIS 122 H 0.02 0.27 -0.14 -0.55 8.41 8.01 3hotA1 HIS 122 HA 0.04 0.08 0.61 -0.75 4.63 4.61 3hotA1 HIS 122 HB2 0.17 0.15 -0.23 -0.04 3.26 3.31 3hotA1 HIS 122 HB3 0.26 -0.03 -0.27 -0.04 3.20 3.12 3hotA1 HIS 122 HD2 0.03 0.02 0.08 -0.04 6.97 7.05 3hotA1 HIS 122 HE1 -0.70 -0.06 -0.04 -0.04 7.75 6.90 3hotA1 GLU 123 H -0.53 0.14 0.10 -0.55 8.60 7.76 3hotA1 GLU 123 HA -0.10 0.09 0.71 -0.75 4.29 4.24 3hotA1 GLU 123 HB2 -0.25 -0.04 0.19 -0.04 2.09 1.94 3hotA1 GLU 123 HB3 -0.19 0.03 0.03 -0.04 1.99 1.82 3hotA1 GLU 123 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 3hotA1 GLU 123 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 3hotA1 LEU 124 H -0.02 0.17 0.19 -0.55 8.37 8.16 3hotA1 LEU 124 HA -0.09 0.05 0.36 -0.75 4.35 3.93 3hotA1 LEU 124 HB2 -0.07 -0.00 0.07 -0.04 1.64 1.60 3hotA1 LEU 124 HB3 -0.09 0.02 -0.11 -0.04 1.64 1.42 3hotA1 LEU 124 HG -0.03 0.05 0.00 -0.04 1.64 1.62 3hotA1 LEU 124 HD13 -0.52 0.01 -0.09 -0.04 0.93 0.29 3hotA1 LEU 124 HD23 0.12 0.01 -0.13 -0.04 0.89 0.85 3hotA1 ASN 125 H -0.05 0.11 0.14 -0.55 8.53 8.19 3hotA1 ASN 125 HA -0.04 0.25 0.82 -0.75 4.76 5.03 3hotA1 ASN 125 HB2 -0.05 0.14 0.06 -0.04 2.88 2.99 3hotA1 ASN 125 HB3 -0.02 -0.20 0.14 -0.04 2.79 2.67 3hotA1 ASN 125 HD21 -0.01 0.06 0.03 -0.04 7.03 7.07 3hotA1 ASN 125 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 3hotA1 GLU 126 H -0.02 0.21 0.17 -0.55 8.60 8.41 3hotA1 GLU 126 HA -0.02 0.15 0.19 -0.75 4.29 3.85 3hotA1 GLU 126 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 3hotA1 GLU 126 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 3hotA1 GLU 126 HG2 -0.01 0.02 0.12 -0.04 2.34 2.42 3hotA1 GLU 126 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 3hotA1 ARG 127 H -0.01 0.04 -0.18 -0.55 8.46 7.76 3hotA1 ARG 127 HA -0.00 0.13 0.67 -0.75 4.34 4.38 3hotA1 ARG 127 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 3hotA1 ARG 127 HB3 0.00 -0.08 0.11 -0.04 1.80 1.79 3hotA1 ARG 127 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 3hotA1 ARG 127 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 3hotA1 ARG 127 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 3hotA1 ARG 127 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.06 3hotA1 GLN 128 H -0.01 -0.01 -0.04 -0.55 8.47 7.87 3hotA1 GLN 128 HA 0.02 -0.02 0.28 -0.75 4.36 3.88 3hotA1 GLN 128 HB2 -0.02 -0.12 0.25 -0.04 2.15 2.21 3hotA1 GLN 128 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 3hotA1 GLN 128 HG2 0.05 0.02 0.06 -0.04 2.40 2.49 3hotA1 GLN 128 HG3 0.00 -0.05 0.11 -0.04 2.39 2.41 3hotA1 GLN 128 HE21 -0.76 0.05 -0.04 -0.04 6.97 6.18 3hotA1 GLN 128 HE22 0.07 -0.03 -0.04 -0.04 7.69 7.64 3hotA1 MET 129 H -0.02 0.33 -0.80 -0.55 8.47 7.43 3hotA1 MET 129 HA -0.05 0.17 0.73 -0.75 4.52 4.61 3hotA1 MET 129 HB2 -0.03 0.06 0.11 -0.04 2.15 2.26 3hotA1 MET 129 HB3 -0.03 0.17 0.08 -0.04 2.03 2.20 3hotA1 MET 129 HG2 -0.08 0.18 -0.01 -0.04 2.63 2.68 3hotA1 MET 129 HG3 -0.05 -0.11 -0.35 -0.04 2.56 2.01 3hotA1 MET 129 HE3 -0.02 0.03 -0.18 -0.04 2.10 1.89 3hotA1 GLU 130 H -0.01 0.44 0.20 -0.55 8.60 8.68 3hotA1 GLU 130 HA -0.01 0.01 0.40 -0.75 4.29 3.93 3hotA1 GLU 130 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 3hotA1 GLU 130 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 3hotA1 GLU 130 HG2 -0.01 -0.03 0.10 -0.04 2.34 2.36 3hotA1 GLU 130 HG3 -0.01 0.19 0.25 -0.04 2.34 2.73 3hotA1 ARG 131 H -0.01 0.43 -0.63 -0.55 8.46 7.70 3hotA1 ARG 131 HA -0.01 0.03 0.36 -0.75 4.34 3.96 3hotA1 ARG 131 HB2 0.00 0.01 -0.16 -0.04 1.90 1.71 3hotA1 ARG 131 HB3 0.00 0.13 -0.04 -0.04 1.80 1.86 3hotA1 ARG 131 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 3hotA1 ARG 131 HG3 0.02 -0.05 -0.04 -0.04 1.67 1.55 3hotA1 ARG 131 HD2 0.02 -0.09 0.01 -0.04 3.22 3.11 3hotA1 ARG 131 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 3hotA1 ARG 132 H -0.02 0.46 -0.11 -0.55 8.46 8.23 3hotA1 ARG 132 HA -0.04 -0.01 0.55 -0.75 4.34 4.08 3hotA1 ARG 132 HB2 -0.03 0.09 0.25 -0.04 1.90 2.16 3hotA1 ARG 132 HB3 -0.01 -0.06 -0.00 -0.04 1.80 1.69 3hotA1 ARG 132 HG2 -0.03 -0.10 -0.01 -0.04 1.67 1.49 3hotA1 ARG 132 HG3 -0.03 0.33 0.19 -0.04 1.67 2.13 3hotA1 ARG 132 HD2 -0.10 -0.02 -0.07 -0.04 3.22 2.98 3hotA1 ARG 132 HD3 -0.14 0.10 -0.05 -0.04 3.22 3.09 3hotA1 LYS 133 H -0.02 0.63 0.06 -0.55 8.42 8.54 3hotA1 LYS 133 HA -0.00 -0.03 0.24 -0.75 4.32 3.77 3hotA1 LYS 133 HB2 -0.01 0.10 -0.16 -0.04 1.87 1.76 3hotA1 LYS 133 HB3 -0.01 0.09 0.00 -0.04 1.79 1.83 3hotA1 LYS 133 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.38 3hotA1 LYS 133 HG3 0.00 -0.11 0.08 -0.04 1.46 1.39 3hotA1 LYS 133 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 3hotA1 LYS 133 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 3hotA1 LYS 133 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 3hotA1 LYS 133 HE3 0.00 0.08 0.06 -0.04 2.99 3.09 3hotA1 ASN 134 H -0.03 0.42 -0.55 -0.55 8.53 7.83 3hotA1 ASN 134 HA -0.04 -0.00 0.34 -0.75 4.76 4.30 3hotA1 ASN 134 HB2 -0.03 0.21 0.15 -0.04 2.88 3.18 3hotA1 ASN 134 HB3 -0.04 -0.03 -0.07 -0.04 2.79 2.61 3hotA1 ASN 134 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.90 3hotA1 ASN 134 HD22 -0.02 0.39 0.06 -0.04 7.74 8.13 3hotA1 THR 135 H -0.06 0.43 -0.05 -0.55 8.28 8.05 3hotA1 THR 135 HA -0.11 -0.02 0.41 -0.75 4.39 3.91 3hotA1 THR 135 HB -0.12 0.01 0.09 -0.04 4.32 4.26 3hotA1 THR 135 HG23 -0.11 -0.04 -0.21 -0.04 1.22 0.81 3hotA1 CYS 136 H -0.12 0.59 -0.15 -0.55 8.50 8.27 3hotA1 CYS 136 HA -0.51 -0.00 0.38 -0.75 4.58 3.69 3hotA1 CYS 136 HB2 -0.02 0.12 0.03 -0.04 2.97 3.05 3hotA1 CYS 136 HB3 0.04 -0.05 -0.01 -0.04 2.97 2.91 3hotA1 GLU 137 H -0.08 0.83 -0.03 -0.55 8.60 8.77 3hotA1 GLU 137 HA -0.04 -0.07 0.30 -0.75 4.29 3.74 3hotA1 GLU 137 HB2 -0.04 0.23 0.23 -0.04 2.09 2.47 3hotA1 GLU 137 HB3 -0.04 -0.02 0.08 -0.04 1.99 1.97 3hotA1 GLU 137 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 3hotA1 GLU 137 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 3hotA1 ILE 138 H -0.10 0.97 0.02 -0.55 8.25 8.59 3hotA1 ILE 138 HA -0.05 -0.04 0.47 -0.75 4.18 3.80 3hotA1 ILE 138 HB -0.09 0.15 0.16 -0.04 1.89 2.06 3hotA1 ILE 138 HG12 -0.04 -0.03 0.00 -0.04 1.49 1.38 3hotA1 ILE 138 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.14 3hotA1 ILE 138 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 3hotA1 ILE 138 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.75 3hotA1 LEU 139 H -0.30 0.88 0.13 -0.55 8.37 8.53 3hotA1 LEU 139 HA -0.17 -0.02 0.35 -0.75 4.35 3.75 3hotA1 LEU 139 HB2 -0.98 0.17 0.14 -0.04 1.64 0.93 3hotA1 LEU 139 HB3 -1.59 -0.06 -0.04 -0.04 1.64 -0.10 3hotA1 LEU 139 HG -0.25 -0.06 0.08 -0.04 1.64 1.37 3hotA1 LEU 139 HD13 -0.34 0.05 -0.06 -0.04 0.93 0.53 3hotA1 LEU 139 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 3hotA1 LEU 140 H -0.24 0.55 -0.42 -0.55 8.37 7.71 3hotA1 LEU 140 HA 0.23 -0.01 0.42 -0.75 4.35 4.23 3hotA1 LEU 140 HB2 0.01 0.24 0.08 -0.04 1.64 1.94 3hotA1 LEU 140 HB3 0.03 0.09 0.06 -0.04 1.64 1.78 3hotA1 LEU 140 HG 0.10 -0.03 -0.05 -0.04 1.64 1.62 3hotA1 LEU 140 HD13 0.32 -0.02 0.07 -0.04 0.93 1.26 3hotA1 LEU 140 HD23 0.10 -0.03 -0.11 -0.04 0.89 0.80 3hotA1 SER 141 H 0.00 0.50 0.00 -0.55 8.46 8.42 3hotA1 SER 141 HA 0.07 0.00 0.54 -0.75 4.49 4.34 3hotA1 SER 141 HB2 0.02 -0.05 0.14 -0.04 3.95 4.03 3hotA1 SER 141 HB3 0.00 0.22 0.32 -0.04 3.93 4.43 3hotA1 ARG 142 H 0.05 0.54 0.04 -0.55 8.46 8.55 3hotA1 ARG 142 HA 0.10 -0.03 0.37 -0.75 4.34 4.03 3hotA1 ARG 142 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 3hotA1 ARG 142 HB3 0.18 0.11 -0.01 -0.04 1.80 2.04 3hotA1 ARG 142 HG2 0.13 0.03 -0.00 -0.04 1.67 1.79 3hotA1 ARG 142 HG3 0.06 -0.04 0.07 -0.04 1.67 1.71 3hotA1 ARG 142 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 3hotA1 ARG 142 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.10 3hotA1 TYR 143 H 0.27 0.20 -0.87 -0.55 8.29 7.33 3hotA1 TYR 143 HA -0.09 0.05 0.55 -0.75 4.56 4.32 3hotA1 TYR 143 HB2 0.17 0.04 0.13 -0.04 3.06 3.36 3hotA1 TYR 143 HB3 0.13 0.32 0.25 -0.04 2.98 3.63 3hotA1 TYR 143 HD2 -0.24 0.02 -0.03 -0.04 7.15 6.86 3hotA1 TYR 143 HE2 -0.20 -0.05 0.02 -0.04 6.85 6.58 3hotA1 LYS 144 H 0.22 0.49 0.07 -0.55 8.42 8.64 3hotA1 LYS 144 HA -0.08 -0.01 0.33 -0.75 4.32 3.80 3hotA1 LYS 144 HB2 0.20 -0.01 0.14 -0.04 1.87 2.16 3hotA1 LYS 144 HB3 0.10 0.08 0.15 -0.04 1.79 2.08 3hotA1 LYS 144 HG2 0.04 0.00 -0.09 -0.04 1.46 1.38 3hotA1 LYS 144 HG3 0.05 -0.03 0.10 -0.04 1.46 1.53 3hotA1 LYS 144 HD2 0.10 -0.03 0.02 -0.04 1.69 1.74 3hotA1 LYS 144 HD3 0.07 0.00 0.02 -0.04 1.68 1.73 3hotA1 LYS 144 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 3hotA1 LYS 144 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 3hotA1 ARG 145 H 0.05 0.30 -0.29 -0.55 8.46 7.96 3hotA1 ARG 145 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 3hotA1 ARG 145 HB2 0.05 0.11 -0.03 -0.04 1.90 1.99 3hotA1 ARG 145 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 3hotA1 ARG 145 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.64 3hotA1 ARG 145 HG3 0.07 0.03 -0.02 -0.04 1.67 1.71 3hotA1 ARG 145 HD2 0.04 -0.05 -0.09 -0.04 3.22 3.08 3hotA1 ARG 145 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 3hotA1 LYS 146 H -0.03 0.37 -0.45 -0.55 8.42 7.75 3hotA1 LYS 146 HA -0.05 -0.03 0.50 -0.75 4.32 3.98 3hotA1 LYS 146 HB2 0.02 0.11 -0.05 -0.04 1.87 1.91 3hotA1 LYS 146 HB3 0.06 -0.05 -0.08 -0.04 1.79 1.68 3hotA1 LYS 146 HG2 0.06 -0.06 -0.04 -0.04 1.46 1.38 3hotA1 LYS 146 HG3 0.03 0.19 -0.21 -0.04 1.46 1.44 3hotA1 LYS 146 HD2 0.01 -0.04 0.05 -0.04 1.69 1.68 3hotA1 LYS 146 HD3 0.02 0.03 0.08 -0.04 1.68 1.76 3hotA1 LYS 146 HE2 0.07 -0.04 0.02 -0.04 2.99 2.99 3hotA1 LYS 146 HE3 0.07 -0.02 0.01 -0.04 2.99 3.00 3hotA1 SER 147 H -0.17 0.05 0.13 -0.55 8.46 7.92 3hotA1 SER 147 HA -0.65 0.09 0.54 -0.75 4.49 3.72 3hotA1 SER 147 HB2 -0.29 0.06 0.16 -0.04 3.95 3.84 3hotA1 SER 147 HB3 0.02 0.01 0.15 -0.04 3.93 4.07 3hotA1 PHE 148 H -0.52 0.04 0.28 -0.55 8.34 7.59 3hotA1 PHE 148 HA 0.04 0.22 0.93 -0.75 4.62 5.06 3hotA1 PHE 148 HB2 -0.00 -0.03 0.15 -0.04 3.15 3.23 3hotA1 PHE 148 HB3 0.00 0.20 -0.10 -0.04 3.06 3.12 3hotA1 PHE 148 HD2 0.04 0.10 -0.18 -0.04 7.28 7.19 3hotA1 PHE 148 HE2 0.17 0.00 -0.22 -0.04 7.38 7.29 3hotA1 PHE 148 HZ 0.13 0.02 -0.03 -0.04 7.32 7.39 3hotA1 LEU 149 H -0.28 0.08 0.16 -0.55 8.37 7.79 3hotA1 LEU 149 HA -0.04 0.12 0.51 -0.75 4.35 4.19 3hotA1 LEU 149 HB2 -0.76 -0.00 0.03 -0.04 1.64 0.86 3hotA1 LEU 149 HB3 -0.46 0.07 0.04 -0.04 1.64 1.25 3hotA1 LEU 149 HG -0.83 0.13 0.02 -0.04 1.64 0.91 3hotA1 LEU 149 HD13 -0.35 -0.01 0.05 -0.04 0.93 0.58 3hotA1 LEU 149 HD23 -0.35 -0.03 0.11 -0.04 0.89 0.58 3hotA1 HIS 150 H -0.48 0.06 -0.18 -0.55 8.41 7.27 3hotA1 HIS 150 HA 0.18 0.02 0.34 -0.75 4.63 4.43 3hotA1 HIS 150 HB2 0.06 0.09 -0.07 -0.04 3.26 3.30 3hotA1 HIS 150 HB3 0.13 0.04 0.04 -0.04 3.20 3.36 3hotA1 HIS 150 HD2 0.02 0.08 -0.27 -0.04 6.97 6.76 3hotA1 HIS 150 HE1 0.42 0.02 -0.01 -0.04 7.75 8.14 3hotA1 ARG 151 H 0.14 0.25 -0.71 -0.55 8.46 7.58 3hotA1 ARG 151 HA 0.30 0.11 0.58 -0.75 4.34 4.58 3hotA1 ARG 151 HB2 0.08 0.23 0.14 -0.04 1.90 2.30 3hotA1 ARG 151 HB3 -0.07 -0.11 0.01 -0.04 1.80 1.59 3hotA1 ARG 151 HG2 0.09 0.03 -0.13 -0.04 1.67 1.62 3hotA1 ARG 151 HG3 -0.04 -0.10 -0.07 -0.04 1.67 1.42 3hotA1 ARG 151 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 3hotA1 ARG 151 HD3 -0.03 0.49 0.06 -0.04 3.22 3.69 3hotA1 ILE 152 H 0.02 0.54 0.04 -0.55 8.25 8.30 3hotA1 ILE 152 HA -0.14 0.09 0.36 -0.75 4.18 3.74 3hotA1 ILE 152 HB 0.11 0.04 0.19 -0.04 1.89 2.18 3hotA1 ILE 152 HG12 -0.08 0.22 0.01 -0.04 1.49 1.60 3hotA1 ILE 152 HG13 0.09 -0.07 -0.04 -0.04 1.21 1.16 3hotA1 ILE 152 HG23 -0.11 0.04 0.17 -0.04 0.93 0.98 3hotA1 ILE 152 HD13 -0.17 -0.04 -0.19 -0.04 0.88 0.44 3hotA1 VAL 153 H -0.27 0.52 0.41 -0.55 8.24 8.35 3hotA1 VAL 153 HA -0.25 0.18 1.16 -0.75 4.13 4.47 3hotA1 VAL 153 HB -0.28 0.06 0.06 -0.04 2.12 1.93 3hotA1 VAL 153 HG13 -0.37 -0.01 -0.04 -0.04 0.97 0.50 3hotA1 VAL 153 HG23 -0.07 -0.02 -0.14 -0.04 0.95 0.68 3hotA1 THR 154 H -0.48 0.66 0.45 -0.55 8.28 8.36 3hotA1 THR 154 HA -0.50 0.23 1.15 -0.75 4.39 4.52 3hotA1 THR 154 HB -0.47 0.01 -0.07 -0.04 4.32 3.75 3hotA1 THR 154 HG23 -1.02 -0.01 -0.10 -0.04 1.22 0.04 3hotA1 GLY 155 H -0.24 0.50 0.42 -0.55 8.43 8.57 3hotA1 GLY 155 HA2 -0.16 0.08 0.77 -0.51 4.01 4.20 3hotA1 GLY 155 HA3 -0.59 0.06 0.50 -0.51 4.01 3.47 3hotA1 ASP 156 H -0.19 0.40 0.30 -0.55 8.40 8.37 3hotA1 ASP 156 HA 0.03 0.09 0.50 -0.75 4.63 4.49 3hotA1 ASP 156 HB2 0.11 -0.01 -0.08 -0.04 2.71 2.69 3hotA1 ASP 156 HB3 0.39 0.04 0.03 -0.04 2.70 3.11 3hotA1 GLU 157 H 0.12 0.25 0.18 -0.55 8.60 8.60 3hotA1 GLU 157 HA -0.03 0.36 1.04 -0.75 4.29 4.90 3hotA1 GLU 157 HB2 -0.18 0.03 -0.10 -0.04 2.09 1.80 3hotA1 GLU 157 HB3 -0.06 0.03 -0.08 -0.04 1.99 1.83 3hotA1 GLU 157 HG2 0.03 -0.11 0.09 -0.04 2.34 2.30 3hotA1 GLU 157 HG3 -0.08 0.01 -0.02 -0.04 2.34 2.22 3hotA1 LYS 158 H -0.23 0.67 0.34 -0.55 8.42 8.65 3hotA1 LYS 158 HA -0.33 0.09 0.84 -0.75 4.32 4.17 3hotA1 LYS 158 HB2 -1.17 -0.02 -0.07 -0.04 1.87 0.57 3hotA1 LYS 158 HB3 -1.09 -0.02 -0.00 -0.04 1.79 0.64 3hotA1 LYS 158 HG2 -0.20 0.35 -0.21 -0.04 1.46 1.35 3hotA1 LYS 158 HG3 -0.32 -0.05 0.05 -0.04 1.46 1.10 3hotA1 LYS 158 HD2 -0.57 -0.06 -0.04 -0.04 1.69 0.98 3hotA1 LYS 158 HD3 -0.52 -0.06 -0.09 -0.04 1.68 0.96 3hotA1 LYS 158 HE2 -0.14 -0.04 -0.08 -0.04 2.99 2.70 3hotA1 LYS 158 HE3 -0.11 0.22 0.00 -0.04 2.99 3.06 3hotA1 TRP 159 H 0.07 0.11 0.16 -0.55 7.97 7.76 3hotA1 TRP 159 HA 0.00 0.11 0.65 -0.75 4.62 4.62 3hotA1 TRP 159 HB2 0.10 -0.02 0.11 -0.04 3.23 3.38 3hotA1 TRP 159 HB3 0.14 0.06 -0.03 -0.04 3.23 3.36 3hotA1 TRP 159 HD1 0.02 -0.01 0.04 -0.04 7.22 7.23 3hotA1 TRP 159 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.14 3hotA1 TRP 159 HE3 0.01 0.47 -0.06 -0.04 7.59 7.96 3hotA1 TRP 159 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.35 3hotA1 TRP 159 HZ3 0.01 -0.02 -0.23 -0.04 7.13 6.85 3hotA1 TRP 159 HH2 0.02 0.10 -0.02 -0.04 7.19 7.24 3hotA1 ILE 160 H 0.29 0.43 0.04 -0.55 8.25 8.47 3hotA1 ILE 160 HA 0.11 0.21 0.81 -0.75 4.18 4.56 3hotA1 ILE 160 HB -0.01 -0.15 0.04 -0.04 1.89 1.74 3hotA1 ILE 160 HG12 -0.08 0.11 -0.02 -0.04 1.49 1.46 3hotA1 ILE 160 HG13 -0.04 -0.05 -0.31 -0.04 1.21 0.77 3hotA1 ILE 160 HG23 -0.10 0.02 -0.15 -0.04 0.93 0.66 3hotA1 ILE 160 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 3hotA1 PHE 161 H 0.41 0.15 -0.08 -0.55 8.34 8.27 3hotA1 PHE 161 HA 0.14 0.05 0.56 -0.75 4.62 4.61 3hotA1 PHE 161 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 3hotA1 PHE 161 HB3 -0.01 0.18 0.01 -0.04 3.06 3.19 3hotA1 PHE 161 HD2 -0.02 -0.03 -0.02 -0.04 7.28 7.17 3hotA1 PHE 161 HE2 -0.21 0.05 0.02 -0.04 7.38 7.19 3hotA1 PHE 161 HZ -0.26 0.05 0.07 -0.04 7.32 7.13 3hotA1 PHE 162 H 0.28 0.37 0.29 -0.55 8.34 8.72 3hotA1 PHE 162 HA 0.21 0.06 0.51 -0.75 4.62 4.65 3hotA1 PHE 162 HB2 -0.01 0.17 0.14 -0.04 3.15 3.41 3hotA1 PHE 162 HB3 0.04 0.02 -0.03 -0.04 3.06 3.04 3hotA1 PHE 162 HD2 0.05 0.10 -0.12 -0.04 7.28 7.27 3hotA1 PHE 162 HE2 0.08 -0.13 -0.31 -0.04 7.38 6.98 3hotA1 PHE 162 HZ 0.13 -0.10 -0.12 -0.04 7.32 7.19 3hotA1 VAL 163 H 0.18 0.10 0.05 -0.55 8.24 8.01 3hotA1 VAL 163 HA -0.09 0.27 0.73 -0.75 4.13 4.28 3hotA1 VAL 163 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 3hotA1 VAL 163 HG13 0.06 -0.03 0.06 -0.04 0.97 1.02 3hotA1 VAL 163 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 3hotA1 ASN 164 H -0.14 0.50 -0.01 -0.55 8.53 8.33 3hotA1 ASN 164 HA -0.08 0.19 0.94 -0.75 4.76 5.04 3hotA1 ASN 164 HB2 -0.18 0.07 0.22 -0.04 2.88 2.95 3hotA1 ASN 164 HB3 -0.15 -0.05 0.03 -0.04 2.79 2.59 3hotA1 ASN 164 HD21 -0.08 0.08 -0.22 -0.04 7.03 6.77 3hotA1 ASN 164 HD22 -0.29 0.21 -0.12 -0.04 7.74 7.50 3hotA1 PRO 165 HA -0.07 0.11 0.68 -0.51 4.44 4.65 3hotA1 PRO 165 HB2 -0.05 0.02 -0.17 -0.04 2.28 2.04 3hotA1 PRO 165 HB3 -0.05 0.02 -0.01 -0.04 2.02 1.94 3hotA1 PRO 165 HG2 -0.05 0.02 -0.08 -0.04 2.03 1.89 3hotA1 PRO 165 HG3 -0.04 0.01 -0.10 -0.04 2.03 1.86 3hotA1 PRO 165 HD2 -0.08 0.08 0.13 -0.04 3.68 3.77 3hotA1 PRO 165 HD3 -0.04 0.18 -0.37 -0.04 3.65 3.37 3hotA1 LYS 166 H -0.06 0.33 0.16 -0.55 8.42 8.30 3hotA1 LYS 166 HA -0.06 0.06 0.53 -0.75 4.32 4.09 3hotA1 LYS 166 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.82 3hotA1 LYS 166 HB3 -0.08 0.11 -0.13 -0.04 1.79 1.65 3hotA1 LYS 166 HG2 -0.05 0.06 -0.17 -0.04 1.46 1.26 3hotA1 LYS 166 HG3 -0.06 0.03 -0.07 -0.04 1.46 1.31 3hotA1 LYS 166 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.58 3hotA1 LYS 166 HD3 -0.08 0.06 -0.18 -0.04 1.68 1.44 3hotA1 LYS 166 HE2 -0.05 -0.02 0.20 -0.04 2.99 3.08 3hotA1 LYS 166 HE3 -0.05 0.04 0.02 -0.04 2.99 2.97 3hotA1 ARG 167 H -0.04 0.11 0.10 -0.55 8.46 8.07 3hotA1 ARG 167 HA -0.03 -0.00 0.27 -0.75 4.34 3.82 3hotA1 ARG 167 HB2 -0.03 -0.03 0.14 -0.04 1.90 1.93 3hotA1 ARG 167 HB3 -0.03 0.02 -0.00 -0.04 1.80 1.75 3hotA1 ARG 167 HG2 -0.03 0.08 -0.00 -0.04 1.67 1.68 3hotA1 ARG 167 HG3 -0.03 -0.04 0.11 -0.04 1.67 1.67 3hotA1 ARG 167 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 3hotA1 ARG 167 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 3hotA1 LYS 168 H -0.03 0.11 0.19 -0.55 8.42 8.14 3hotA1 LYS 168 HA -0.02 0.11 0.65 -0.75 4.32 4.31 3hotA1 LYS 168 HB2 -0.02 0.08 0.09 -0.04 1.87 1.98 3hotA1 LYS 168 HB3 -0.01 -0.02 -0.07 -0.04 1.79 1.65 3hotA1 LYS 168 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 3hotA1 LYS 168 HG3 -0.02 0.04 0.00 -0.04 1.46 1.44 3hotA1 LYS 168 HD2 -0.03 0.02 0.04 -0.04 1.69 1.68 3hotA1 LYS 168 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.51 3hotA1 LYS 168 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 3hotA1 LYS 168 HE3 -0.03 0.10 0.02 -0.04 2.99 3.04 3hotA1 LYS 169 H -0.02 0.17 0.15 -0.55 8.42 8.18 3hotA1 LYS 169 HA -0.05 0.17 0.93 -0.75 4.32 4.61 3hotA1 LYS 169 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.81 3hotA1 LYS 169 HB3 -0.10 0.01 0.01 -0.04 1.79 1.66 3hotA1 LYS 169 HG2 -0.05 -0.00 -0.07 -0.04 1.46 1.30 3hotA1 LYS 169 HG3 -0.03 0.03 -0.18 -0.04 1.46 1.23 3hotA1 LYS 169 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3hotA1 LYS 169 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 3hotA1 LYS 169 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 3hotA1 LYS 169 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 3hotA1 SER 170 H -0.08 0.18 0.14 -0.55 8.46 8.16 3hotA1 SER 170 HA 0.02 0.20 0.89 -0.75 4.49 4.84 3hotA1 SER 170 HB2 -0.02 0.03 -0.00 -0.04 3.95 3.92 3hotA1 SER 170 HB3 0.01 0.08 0.00 -0.04 3.93 3.98 3hotA1 TYR 171 H 0.18 0.18 0.13 -0.55 8.29 8.24 3hotA1 TYR 171 HA -0.00 0.12 0.76 -0.75 4.56 4.68 3hotA1 TYR 171 HB2 -0.00 -0.02 0.20 -0.04 3.06 3.20 3hotA1 TYR 171 HB3 -0.00 0.02 0.01 -0.04 2.98 2.96 3hotA1 TYR 171 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 3hotA1 TYR 171 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 3hotA1 VAL 172 H 0.02 0.30 0.13 -0.55 8.24 8.14 3hotA1 VAL 172 HA 0.05 0.12 0.71 -0.75 4.13 4.25 3hotA1 VAL 172 HB 0.02 -0.06 -0.45 -0.04 2.12 1.58 3hotA1 VAL 172 HG13 -0.01 0.07 -0.32 -0.04 0.97 0.67 3hotA1 VAL 172 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 3hotA1 ASP 173 H 0.02 0.09 0.07 -0.55 8.40 8.03 3hotA1 ASP 173 HA 0.02 0.10 0.53 -0.75 4.63 4.52 3hotA1 ASP 173 HB2 0.01 0.13 -0.09 -0.04 2.71 2.72 3hotA1 ASP 173 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 3hotA1 PRO 174 HA -0.00 -0.01 0.23 -0.51 4.44 4.14 3hotA1 PRO 174 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 3hotA1 PRO 174 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 3hotA1 PRO 174 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 3hotA1 PRO 174 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 3hotA1 PRO 174 HD2 0.01 0.09 0.16 -0.04 3.68 3.89 3hotA1 PRO 174 HD3 0.01 0.12 0.24 -0.04 3.65 3.98 3hotA1 GLY 175 H -0.01 0.05 0.13 -0.55 8.43 8.06 3hotA1 GLY 175 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 3hotA1 GLY 175 HA3 -0.00 0.04 0.53 -0.51 4.01 4.07 3hotA1 GLN 176 H -0.01 0.23 0.11 -0.55 8.47 8.25 3hotA1 GLN 176 HA -0.00 0.11 0.38 -0.75 4.36 4.10 3hotA1 GLN 176 HB2 -0.00 -0.04 -0.13 -0.04 2.15 1.94 3hotA1 GLN 176 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 3hotA1 GLN 176 HG2 0.00 0.22 -0.53 -0.04 2.40 2.04 3hotA1 GLN 176 HG3 0.01 -0.19 -0.06 -0.04 2.39 2.11 3hotA1 GLN 176 HE21 0.00 -0.09 0.04 -0.04 6.97 6.88 3hotA1 GLN 176 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 3hotA1 PRO 177 HA -0.01 0.03 0.61 -0.51 4.44 4.56 3hotA1 PRO 177 HB2 -0.01 0.03 -0.09 -0.04 2.28 2.17 3hotA1 PRO 177 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 3hotA1 PRO 177 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 3hotA1 PRO 177 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 3hotA1 PRO 177 HD2 -0.00 0.14 0.20 -0.04 3.68 3.97 3hotA1 PRO 177 HD3 -0.00 0.12 0.05 -0.04 3.65 3.77 3hotA1 ALA 178 H -0.02 0.14 0.19 -0.55 8.40 8.16 3hotA1 ALA 178 HA -0.01 0.12 0.80 -0.75 4.34 4.50 3hotA1 ALA 178 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 3hotA1 THR 179 H -0.01 0.09 0.01 -0.55 8.28 7.82 3hotA1 THR 179 HA -0.01 -0.03 0.25 -0.75 4.39 3.85 3hotA1 THR 179 HB -0.01 -0.03 0.02 -0.04 4.32 4.27 3hotA1 THR 179 HG23 -0.01 0.00 -0.18 -0.04 1.22 1.00 3hotA1 SER 180 H -0.01 0.06 0.17 -0.55 8.46 8.14 3hotA1 SER 180 HA -0.02 0.17 0.71 -0.75 4.49 4.60 3hotA1 SER 180 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.92 3hotA1 SER 180 HB3 -0.01 0.08 0.07 -0.04 3.93 4.03 3hotA1 THR 181 H -0.02 0.19 0.18 -0.55 8.28 8.08 3hotA1 THR 181 HA -0.02 0.19 1.05 -0.75 4.39 4.86 3hotA1 THR 181 HB -0.03 0.08 -0.13 -0.04 4.32 4.19 3hotA1 THR 181 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 3hotA1 ALA 182 H -0.02 0.14 0.11 -0.55 8.40 8.09 3hotA1 ALA 182 HA -0.02 -0.00 0.34 -0.75 4.34 3.91 3hotA1 ALA 182 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3hotA1 ARG 183 H -0.02 0.03 0.14 -0.55 8.46 8.06 3hotA1 ARG 183 HA -0.04 0.10 0.24 -0.75 4.34 3.89 3hotA1 ARG 183 HB2 -0.02 -0.09 0.09 -0.04 1.90 1.83 3hotA1 ARG 183 HB3 -0.04 0.11 -0.13 -0.04 1.80 1.71 3hotA1 ARG 183 HG2 -0.04 0.00 0.05 -0.04 1.67 1.64 3hotA1 ARG 183 HG3 -0.03 0.02 0.07 -0.04 1.67 1.69 3hotA1 ARG 183 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 3hotA1 ARG 183 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 3hotA1 PRO 184 HA -0.02 0.06 0.69 -0.51 4.44 4.67 3hotA1 PRO 184 HB2 -0.07 0.06 -0.04 -0.04 2.28 2.19 3hotA1 PRO 184 HB3 -0.06 0.09 0.11 -0.04 2.02 2.12 3hotA1 PRO 184 HG2 -0.11 -0.02 0.07 -0.04 2.03 1.93 3hotA1 PRO 184 HG3 -0.10 0.12 0.05 -0.04 2.03 2.06 3hotA1 PRO 184 HD2 -0.06 0.02 0.18 -0.04 3.68 3.78 3hotA1 PRO 184 HD3 -0.06 0.14 0.08 -0.04 3.65 3.77 3hotA1 ASN 185 H 0.00 0.13 0.12 -0.55 8.53 8.24 3hotA1 ASN 185 HA -0.06 0.06 0.61 -0.75 4.76 4.62 3hotA1 ASN 185 HB2 0.00 0.07 0.07 -0.04 2.88 2.98 3hotA1 ASN 185 HB3 0.00 -0.02 0.07 -0.04 2.79 2.81 3hotA1 ASN 185 HD21 0.18 0.01 -0.01 -0.04 7.03 7.17 3hotA1 ASN 185 HD22 0.03 0.06 0.02 -0.04 7.74 7.81 3hotA1 ARG 186 H -0.32 0.13 0.15 -0.55 8.46 7.87 3hotA1 ARG 186 HA -0.15 0.15 0.45 -0.75 4.34 4.03 3hotA1 ARG 186 HB2 -0.45 0.04 0.13 -0.04 1.90 1.57 3hotA1 ARG 186 HB3 -1.59 -0.03 0.07 -0.04 1.80 0.21 3hotA1 ARG 186 HG2 -0.37 0.01 0.03 -0.04 1.67 1.30 3hotA1 ARG 186 HG3 -0.25 0.03 0.06 -0.04 1.67 1.46 3hotA1 ARG 186 HD2 -0.24 0.00 0.01 -0.04 3.22 2.96 3hotA1 ARG 186 HD3 -0.31 -0.02 -0.03 -0.04 3.22 2.82 3hotA1 PHE 187 H -0.39 0.03 -0.22 -0.55 8.34 7.22 3hotA1 PHE 187 HA -0.13 0.22 0.71 -0.75 4.62 4.66 3hotA1 PHE 187 HB2 -0.06 -0.01 0.16 -0.04 3.15 3.19 3hotA1 PHE 187 HB3 -0.08 0.03 0.11 -0.04 3.06 3.08 3hotA1 PHE 187 HD2 -0.05 0.04 -0.04 -0.04 7.28 7.19 3hotA1 PHE 187 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 3hotA1 PHE 187 HZ -0.03 0.02 -0.01 -0.04 7.32 7.27 3hotA1 GLY 188 H -0.17 0.32 -0.48 -0.55 8.43 7.55 3hotA1 GLY 188 HA2 -0.07 0.11 0.70 -0.51 4.01 4.23 3hotA1 GLY 188 HA3 -0.10 0.07 0.25 -0.51 4.01 3.72 3hotA1 LYS 189 H -0.17 0.08 0.15 -0.55 8.42 7.93 3hotA1 LYS 189 HA -0.31 0.03 0.48 -0.75 4.32 3.77 3hotA1 LYS 189 HB2 -0.29 0.01 0.18 -0.04 1.87 1.73 3hotA1 LYS 189 HB3 -0.49 -0.01 0.12 -0.04 1.79 1.37 3hotA1 LYS 189 HG2 -1.48 -0.02 -0.08 -0.04 1.46 -0.15 3hotA1 LYS 189 HG3 -0.46 0.01 0.06 -0.04 1.46 1.02 3hotA1 LYS 189 HD2 -0.29 0.01 0.04 -0.04 1.69 1.40 3hotA1 LYS 189 HD3 -0.81 0.04 -0.03 -0.04 1.68 0.84 3hotA1 LYS 189 HE2 -0.26 -0.08 -0.00 -0.04 2.99 2.61 3hotA1 LYS 189 HE3 -0.26 -0.00 0.02 -0.04 2.99 2.71 3hotA1 LYS 190 H -0.22 0.18 0.24 -0.55 8.42 8.07 3hotA1 LYS 190 HA 0.47 0.10 0.54 -0.75 4.32 4.68 3hotA1 LYS 190 HB2 -0.06 0.06 -0.12 -0.04 1.87 1.71 3hotA1 LYS 190 HB3 -0.71 0.05 -0.11 -0.04 1.79 0.98 3hotA1 LYS 190 HG2 -0.40 -0.07 0.09 -0.04 1.46 1.04 3hotA1 LYS 190 HG3 -0.37 0.00 -0.12 -0.04 1.46 0.93 3hotA1 LYS 190 HD2 -1.31 -0.03 -0.06 -0.04 1.69 0.24 3hotA1 LYS 190 HD3 -0.94 0.14 -0.04 -0.04 1.68 0.81 3hotA1 LYS 190 HE2 -2.73 -0.04 -0.03 -0.04 2.99 0.14 3hotA1 LYS 190 HE3 -1.14 0.00 0.00 -0.04 2.99 1.82 3hotA1 THR 191 H 0.46 0.32 0.13 -0.55 8.28 8.65 3hotA1 THR 191 HA 0.35 0.18 0.81 -0.75 4.39 4.98 3hotA1 THR 191 HB 0.16 -0.05 -0.04 -0.04 4.32 4.35 3hotA1 THR 191 HG23 0.42 -0.01 -0.05 -0.04 1.22 1.54 3hotA1 MET 192 H 0.12 0.39 -0.00 -0.55 8.47 8.43 3hotA1 MET 192 HA -0.19 0.12 0.82 -0.75 4.52 4.51 3hotA1 MET 192 HB2 -0.37 0.04 -0.26 -0.04 2.15 1.51 3hotA1 MET 192 HB3 -0.22 -0.09 -0.01 -0.04 2.03 1.66 3hotA1 MET 192 HG2 -1.22 0.03 -0.20 -0.04 2.63 1.20 3hotA1 MET 192 HG3 -2.07 0.02 -0.15 -0.04 2.56 0.32 3hotA1 MET 192 HE3 -0.40 -0.00 -0.14 -0.04 2.10 1.52 3hotA1 LEU 193 H -0.11 0.56 0.21 -0.55 8.37 8.49 3hotA1 LEU 193 HA 0.07 0.18 0.87 -0.75 4.35 4.72 3hotA1 LEU 193 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.60 3hotA1 LEU 193 HB3 -0.01 0.12 0.15 -0.04 1.64 1.86 3hotA1 LEU 193 HG 0.20 -0.08 -0.26 -0.04 1.64 1.46 3hotA1 LEU 193 HD13 0.27 0.05 -0.11 -0.04 0.93 1.10 3hotA1 LEU 193 HD23 0.15 0.00 -0.10 -0.04 0.89 0.90 3hotA1 CYS 194 H 0.08 0.63 0.37 -0.55 8.50 9.02 3hotA1 CYS 194 HA -0.11 0.21 0.77 -0.75 4.58 4.70 3hotA1 CYS 194 HB2 -0.49 0.00 -0.02 -0.04 2.97 2.42 3hotA1 CYS 194 HB3 -0.15 0.01 0.13 -0.04 2.97 2.92 3hotA1 VAL 195 H -0.36 0.50 0.29 -0.55 8.24 8.13 3hotA1 VAL 195 HA 0.16 0.20 1.07 -0.75 4.13 4.81 3hotA1 VAL 195 HB 0.17 0.01 -0.17 -0.04 2.12 2.09 3hotA1 VAL 195 HG13 0.18 -0.03 -0.09 -0.04 0.97 0.99 3hotA1 VAL 195 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 3hotA1 TRP 196 H 0.55 0.70 0.43 -0.55 7.97 9.09 3hotA1 TRP 196 HA 0.15 0.20 1.08 -0.75 4.62 5.30 3hotA1 TRP 196 HB2 0.22 0.02 0.15 -0.04 3.23 3.59 3hotA1 TRP 196 HB3 0.09 0.06 -0.01 -0.04 3.23 3.33 3hotA1 TRP 196 HD1 -0.01 0.04 -0.25 -0.04 7.22 6.96 3hotA1 TRP 196 HE1 0.38 -0.01 -0.15 -0.04 10.20 10.38 3hotA1 TRP 196 HE3 0.26 0.24 -0.06 -0.04 7.59 7.99 3hotA1 TRP 196 HZ2 0.43 -0.05 -0.15 -0.04 7.44 7.63 3hotA1 TRP 196 HZ3 0.16 -0.03 -0.16 -0.04 7.13 7.06 3hotA1 TRP 196 HH2 0.23 -0.06 -0.13 -0.04 7.19 7.19 3hotA1 TRP 197 H -0.02 0.89 0.50 -0.55 7.97 8.79 3hotA1 TRP 197 HA 0.04 -0.18 0.99 -0.75 4.62 4.72 3hotA1 TRP 197 HB2 0.02 0.28 0.04 -0.04 3.23 3.53 3hotA1 TRP 197 HB3 0.01 -0.07 -0.05 -0.04 3.23 3.07 3hotA1 TRP 197 HD1 -0.06 -0.05 -0.22 -0.04 7.22 6.85 3hotA1 TRP 197 HE1 -0.20 -0.17 -0.10 -0.04 10.20 9.69 3hotA1 TRP 197 HE3 0.26 0.28 -0.31 -0.04 7.59 7.77 3hotA1 TRP 197 HZ2 -0.19 -0.18 -0.65 -0.04 7.44 6.38 3hotA1 TRP 197 HZ3 0.00 0.12 -0.16 -0.04 7.13 7.05 3hotA1 TRP 197 HH2 -0.22 -0.02 -0.20 -0.04 7.19 6.70 3hotA1 ASP 198 H 0.19 0.59 0.36 -0.55 8.40 9.00 3hotA1 ASP 198 HA -0.18 0.26 0.98 -0.75 4.63 4.94 3hotA1 ASP 198 HB2 0.04 0.23 0.15 -0.04 2.71 3.08 3hotA1 ASP 198 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.64 3hotA1 GLN 199 H 0.06 0.34 0.12 -0.55 8.47 8.45 3hotA1 GLN 199 HA 0.24 0.01 0.03 -0.75 4.36 3.89 3hotA1 GLN 199 HB2 0.15 -0.04 0.03 -0.04 2.15 2.26 3hotA1 GLN 199 HB3 0.11 0.15 0.08 -0.04 2.02 2.31 3hotA1 GLN 199 HG2 0.25 0.02 -0.09 -0.04 2.40 2.54 3hotA1 GLN 199 HG3 0.49 -0.04 -0.25 -0.04 2.39 2.56 3hotA1 GLN 199 HE21 0.64 -0.05 -0.01 -0.04 6.97 7.51 3hotA1 GLN 199 HE22 0.34 0.02 -0.04 -0.04 7.69 7.97 3hotA1 SER 200 H 0.15 0.00 -0.43 -0.55 8.46 7.64 3hotA1 SER 200 HA 0.15 0.05 0.49 -0.75 4.49 4.43 3hotA1 SER 200 HB2 0.04 -0.01 0.03 -0.04 3.95 3.97 3hotA1 SER 200 HB3 0.05 0.01 0.03 -0.04 3.93 3.97 3hotA1 GLY 201 H 0.01 0.04 0.03 -0.55 8.43 7.96 3hotA1 GLY 201 HA2 -0.77 0.18 0.53 -0.51 4.01 3.45 3hotA1 GLY 201 HA3 -0.25 0.06 0.36 -0.51 4.01 3.67 3hotA1 VAL 202 H -0.40 0.23 0.13 -0.55 8.24 7.65 3hotA1 VAL 202 HA 0.06 0.02 0.98 -0.75 4.13 4.44 3hotA1 VAL 202 HB -0.35 -0.02 0.02 -0.04 2.12 1.74 3hotA1 VAL 202 HG13 -0.36 0.02 0.07 -0.04 0.97 0.65 3hotA1 VAL 202 HG23 -0.40 0.02 -0.23 -0.04 0.95 0.30 3hotA1 ILE 203 H 0.18 0.24 0.36 -0.55 8.25 8.49 3hotA1 ILE 203 HA 0.11 0.09 0.33 -0.75 4.18 3.95 3hotA1 ILE 203 HB 0.25 0.02 0.03 -0.04 1.89 2.15 3hotA1 ILE 203 HG12 0.14 -0.12 -0.01 -0.04 1.49 1.46 3hotA1 ILE 203 HG13 0.10 0.02 -0.11 -0.04 1.21 1.17 3hotA1 ILE 203 HG23 0.14 0.01 -0.21 -0.04 0.93 0.82 3hotA1 ILE 203 HD13 0.10 0.01 -0.12 -0.04 0.88 0.83 3hotA1 TYR 204 H 0.35 0.39 0.21 -0.55 8.29 8.69 3hotA1 TYR 204 HA 0.17 0.10 0.59 -0.75 4.56 4.68 3hotA1 TYR 204 HB2 0.09 0.19 -0.07 -0.04 3.06 3.23 3hotA1 TYR 204 HB3 0.15 -0.07 -0.09 -0.04 2.98 2.93 3hotA1 TYR 204 HD2 0.09 -0.00 -0.09 -0.04 7.15 7.10 3hotA1 TYR 204 HE2 -0.00 -0.04 -0.12 -0.04 6.85 6.65 3hotA1 TYR 205 H -0.28 0.27 0.17 -0.55 8.29 7.90 3hotA1 TYR 205 HA 0.02 0.16 0.92 -0.75 4.56 4.90 3hotA1 TYR 205 HB2 0.04 0.09 0.00 -0.04 3.06 3.15 3hotA1 TYR 205 HB3 -0.05 -0.04 -0.16 -0.04 2.98 2.69 3hotA1 TYR 205 HD2 0.02 0.04 -0.22 -0.04 7.15 6.94 3hotA1 TYR 205 HE2 0.09 0.00 -0.11 -0.04 6.85 6.79 3hotA1 GLU 206 H 0.11 0.66 0.38 -0.55 8.60 9.21 3hotA1 GLU 206 HA -0.22 0.17 0.92 -0.75 4.29 4.40 3hotA1 GLU 206 HB2 0.23 0.01 0.13 -0.04 2.09 2.42 3hotA1 GLU 206 HB3 0.12 -0.06 -0.03 -0.04 1.99 1.97 3hotA1 GLU 206 HG2 0.08 0.02 0.01 -0.04 2.34 2.40 3hotA1 GLU 206 HG3 0.03 0.04 -0.15 -0.04 2.34 2.22 3hotA1 LEU 207 H 0.03 0.18 0.06 -0.55 8.37 8.10 3hotA1 LEU 207 HA 0.10 0.24 0.95 -0.75 4.35 4.89 3hotA1 LEU 207 HB2 0.14 0.04 -0.11 -0.04 1.64 1.67 3hotA1 LEU 207 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 3hotA1 LEU 207 HG -0.01 -0.02 -0.23 -0.04 1.64 1.34 3hotA1 LEU 207 HD13 0.01 0.04 -0.26 -0.04 0.93 0.68 3hotA1 LEU 207 HD23 -0.48 -0.00 -0.08 -0.04 0.89 0.28 3hotA1 LEU 208 H 0.09 0.43 0.08 -0.55 8.37 8.43 3hotA1 LEU 208 HA 0.14 -0.06 0.31 -0.75 4.35 3.99 3hotA1 LEU 208 HB2 0.03 0.14 0.13 -0.04 1.64 1.90 3hotA1 LEU 208 HB3 0.08 0.02 -0.11 -0.04 1.64 1.59 3hotA1 LEU 208 HG 0.10 -0.00 -0.03 -0.04 1.64 1.67 3hotA1 LEU 208 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 3hotA1 LEU 208 HD23 0.05 -0.02 -0.31 -0.04 0.89 0.57 3hotA1 LYS 209 H 0.14 0.03 0.18 -0.55 8.42 8.22 3hotA1 LYS 209 HA 0.32 0.06 0.24 -0.75 4.32 4.18 3hotA1 LYS 209 HB2 0.03 -0.01 0.07 -0.04 1.87 1.93 3hotA1 LYS 209 HB3 -0.03 0.04 0.10 -0.04 1.79 1.86 3hotA1 LYS 209 HG2 -0.08 0.07 0.11 -0.04 1.46 1.52 3hotA1 LYS 209 HG3 0.01 -0.04 0.11 -0.04 1.46 1.50 3hotA1 LYS 209 HD2 -0.38 -0.02 0.05 -0.04 1.69 1.30 3hotA1 LYS 209 HD3 -0.25 -0.01 0.04 -0.04 1.68 1.42 3hotA1 LYS 209 HE2 -0.06 0.04 0.02 -0.04 2.99 2.95 3hotA1 LYS 209 HE3 -0.10 -0.01 0.02 -0.04 2.99 2.86 3hotA1 PRO 210 HA 0.16 0.18 0.44 -0.51 4.44 4.71 3hotA1 PRO 210 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 3hotA1 PRO 210 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.97 3hotA1 PRO 210 HG2 0.07 0.00 0.07 -0.04 2.03 2.13 3hotA1 PRO 210 HG3 0.16 0.02 0.00 -0.04 2.03 2.17 3hotA1 PRO 210 HD2 0.09 0.07 0.19 -0.04 3.68 3.98 3hotA1 PRO 210 HD3 0.45 0.10 0.16 -0.04 3.65 4.32 3hotA1 GLY 211 H 0.13 0.23 0.26 -0.55 8.43 8.51 3hotA1 GLY 211 HA2 0.08 0.01 0.35 -0.51 4.01 3.93 3hotA1 GLY 211 HA3 0.04 0.03 0.52 -0.51 4.01 4.09 3hotA1 GLU 212 H 0.27 0.06 0.02 -0.55 8.60 8.40 3hotA1 GLU 212 HA 0.11 0.14 0.65 -0.75 4.29 4.43 3hotA1 GLU 212 HB2 0.14 1.04 -0.20 -0.04 2.09 3.03 3hotA1 GLU 212 HB3 0.12 -0.11 -0.21 -0.04 1.99 1.74 3hotA1 GLU 212 HG2 0.10 -0.22 -0.07 -0.04 2.34 2.11 3hotA1 GLU 212 HG3 0.09 -0.01 0.01 -0.04 2.34 2.39 3hotA1 THR 213 H 0.09 0.19 0.15 -0.55 8.28 8.16 3hotA1 THR 213 HA 0.10 0.19 0.86 -0.75 4.39 4.78 3hotA1 THR 213 HB 0.09 0.09 -0.17 -0.04 4.32 4.28 3hotA1 THR 213 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.06 3hotA1 VAL 214 H 0.06 0.23 0.06 -0.55 8.24 8.03 3hotA1 VAL 214 HA 0.11 0.12 0.84 -0.75 4.13 4.45 3hotA1 VAL 214 HB 0.04 0.02 0.05 -0.04 2.12 2.20 3hotA1 VAL 214 HG13 0.14 -0.02 -0.15 -0.04 0.97 0.90 3hotA1 VAL 214 HG23 0.15 0.02 -0.18 -0.04 0.95 0.90 3hotA1 ASN 215 H 0.10 0.15 0.07 -0.55 8.53 8.30 3hotA1 ASN 215 HA 0.06 0.27 0.90 -0.75 4.76 5.24 3hotA1 ASN 215 HB2 0.05 -0.03 0.09 -0.04 2.88 2.95 3hotA1 ASN 215 HB3 0.05 0.13 -0.03 -0.04 2.79 2.90 3hotA1 ASN 215 HD21 0.06 0.09 -0.02 -0.04 7.03 7.12 3hotA1 ASN 215 HD22 0.06 0.06 -0.11 -0.04 7.74 7.71 3hotA1 ALA 216 H 0.06 0.23 0.13 -0.55 8.40 8.27 3hotA1 ALA 216 HA 0.12 0.11 0.26 -0.75 4.34 4.07 3hotA1 ALA 216 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 3hotA1 ALA 217 H 0.07 0.03 -0.31 -0.55 8.40 7.64 3hotA1 ALA 217 HA 0.05 0.10 0.43 -0.75 4.34 4.16 3hotA1 ALA 217 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3hotA1 ARG 218 H 0.09 -0.01 -0.05 -0.55 8.46 7.94 3hotA1 ARG 218 HA 0.09 0.05 0.32 -0.75 4.34 4.04 3hotA1 ARG 218 HB2 0.10 0.05 0.16 -0.04 1.90 2.17 3hotA1 ARG 218 HB3 0.14 -0.22 0.24 -0.04 1.80 1.92 3hotA1 ARG 218 HG2 0.14 0.12 0.14 -0.04 1.67 2.03 3hotA1 ARG 218 HG3 0.21 0.02 -0.33 -0.04 1.67 1.53 3hotA1 ARG 218 HD2 0.15 0.00 -0.02 -0.04 3.22 3.31 3hotA1 ARG 218 HD3 0.11 -0.04 0.08 -0.04 3.22 3.34 3hotA1 TYR 219 H 0.27 0.44 -0.36 -0.55 8.29 8.09 3hotA1 TYR 219 HA 0.17 0.01 0.27 -0.75 4.56 4.27 3hotA1 TYR 219 HB2 0.19 -0.07 -0.16 -0.04 3.06 2.99 3hotA1 TYR 219 HB3 0.13 0.13 -0.09 -0.04 2.98 3.10 3hotA1 TYR 219 HD2 0.27 0.01 -0.14 -0.04 7.15 7.24 3hotA1 TYR 219 HE2 0.47 0.06 -0.11 -0.04 6.85 7.22 3hotA1 GLN 220 H 0.11 0.40 -0.16 -0.55 8.47 8.28 3hotA1 GLN 220 HA -0.14 0.02 0.34 -0.75 4.36 3.84 3hotA1 GLN 220 HB2 0.00 0.15 0.19 -0.04 2.15 2.45 3hotA1 GLN 220 HB3 -0.06 -0.00 -0.01 -0.04 2.02 1.91 3hotA1 GLN 220 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 3hotA1 GLN 220 HG3 0.07 0.13 0.05 -0.04 2.39 2.60 3hotA1 GLN 220 HE21 0.00 -0.01 -0.16 -0.04 6.97 6.76 3hotA1 GLN 220 HE22 0.02 -0.08 -0.72 -0.04 7.69 6.86 3hotA1 GLN 221 H 0.00 0.36 -0.13 -0.55 8.47 8.16 3hotA1 GLN 221 HA -0.06 0.01 0.36 -0.75 4.36 3.92 3hotA1 GLN 221 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 3hotA1 GLN 221 HB3 0.04 0.16 0.14 -0.04 2.02 2.32 3hotA1 GLN 221 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.35 3hotA1 GLN 221 HG3 0.02 0.01 -0.15 -0.04 2.39 2.23 3hotA1 GLN 221 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 3hotA1 GLN 221 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 3hotA1 GLN 222 H 0.00 0.41 -0.19 -0.55 8.47 8.14 3hotA1 GLN 222 HA 0.01 -0.02 0.32 -0.75 4.36 3.92 3hotA1 GLN 222 HB2 -0.13 0.14 0.12 -0.04 2.15 2.24 3hotA1 GLN 222 HB3 -0.02 -0.04 -0.05 -0.04 2.02 1.87 3hotA1 GLN 222 HG2 0.22 -0.05 -0.02 -0.04 2.40 2.51 3hotA1 GLN 222 HG3 0.18 0.30 0.04 -0.04 2.39 2.87 3hotA1 GLN 222 HE21 0.47 -0.02 -0.07 -0.04 6.97 7.31 3hotA1 GLN 222 HE22 0.45 -0.00 -0.05 -0.04 7.69 8.05 3hotA1 LEU 223 H -0.40 0.81 0.03 -0.55 8.37 8.27 3hotA1 LEU 223 HA -0.54 -0.03 0.35 -0.75 4.35 3.38 3hotA1 LEU 223 HB2 -0.40 0.06 0.17 -0.04 1.64 1.43 3hotA1 LEU 223 HB3 -0.42 0.04 -0.03 -0.04 1.64 1.19 3hotA1 LEU 223 HG -0.51 0.05 -0.08 -0.04 1.64 1.05 3hotA1 LEU 223 HD13 -0.64 -0.01 -0.06 -0.04 0.93 0.17 3hotA1 LEU 223 HD23 -0.40 -0.02 -0.17 -0.04 0.89 0.26 3hotA1 ILE 224 H -0.26 0.74 -0.06 -0.55 8.25 8.12 3hotA1 ILE 224 HA -0.28 0.02 0.38 -0.75 4.18 3.55 3hotA1 ILE 224 HB -0.15 0.08 0.12 -0.04 1.89 1.90 3hotA1 ILE 224 HG12 -0.24 0.02 0.02 -0.04 1.49 1.25 3hotA1 ILE 224 HG13 -0.21 0.11 0.03 -0.04 1.21 1.11 3hotA1 ILE 224 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.66 3hotA1 ILE 224 HD13 -0.12 -0.03 -0.05 -0.04 0.88 0.64 3hotA1 ASN 225 H -0.21 0.73 -0.02 -0.55 8.53 8.48 3hotA1 ASN 225 HA -0.23 -0.03 0.49 -0.75 4.76 4.23 3hotA1 ASN 225 HB2 -0.20 0.10 0.17 -0.04 2.88 2.90 3hotA1 ASN 225 HB3 -0.49 -0.06 -0.07 -0.04 2.79 2.12 3hotA1 ASN 225 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 3hotA1 ASN 225 HD22 -0.12 -0.00 0.04 -0.04 7.74 7.62 3hotA1 LEU 226 H -0.43 0.87 -0.10 -0.55 8.37 8.16 3hotA1 LEU 226 HA -0.55 -0.04 0.42 -0.75 4.35 3.44 3hotA1 LEU 226 HB2 -0.54 -0.09 0.00 -0.04 1.64 0.97 3hotA1 LEU 226 HB3 -0.32 0.28 0.21 -0.04 1.64 1.77 3hotA1 LEU 226 HG 0.01 0.04 -0.30 -0.04 1.64 1.35 3hotA1 LEU 226 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 3hotA1 LEU 226 HD23 -0.41 -0.02 -0.10 -0.04 0.89 0.33 3hotA1 ASN 227 H -0.12 0.56 -0.05 -0.55 8.53 8.37 3hotA1 ASN 227 HA 0.17 0.01 0.37 -0.75 4.76 4.56 3hotA1 ASN 227 HB2 -0.07 0.02 0.11 -0.04 2.88 2.90 3hotA1 ASN 227 HB3 -0.14 0.09 0.17 -0.04 2.79 2.87 3hotA1 ASN 227 HD21 -0.05 0.04 -0.02 -0.04 7.03 6.96 3hotA1 ASN 227 HD22 -0.15 -0.03 -0.02 -0.04 7.74 7.51 3hotA1 ARG 228 H -0.14 0.68 -0.01 -0.55 8.46 8.44 3hotA1 ARG 228 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 3hotA1 ARG 228 HB2 -0.12 0.06 0.14 -0.04 1.90 1.94 3hotA1 ARG 228 HB3 -0.15 0.11 0.16 -0.04 1.80 1.88 3hotA1 ARG 228 HG2 -0.06 -0.01 -0.05 -0.04 1.67 1.51 3hotA1 ARG 228 HG3 -0.05 -0.02 0.06 -0.04 1.67 1.61 3hotA1 ARG 228 HD2 -0.07 -0.03 -0.00 -0.04 3.22 3.08 3hotA1 ARG 228 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 3hotA1 ALA 229 H -0.20 0.55 -0.26 -0.55 8.40 7.95 3hotA1 ALA 229 HA -0.02 -0.04 0.37 -0.75 4.34 3.89 3hotA1 ALA 229 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 3hotA1 LEU 230 H -0.01 0.42 -0.21 -0.55 8.37 8.03 3hotA1 LEU 230 HA 0.07 -0.07 0.35 -0.75 4.35 3.95 3hotA1 LEU 230 HB2 0.07 0.04 0.03 -0.04 1.64 1.73 3hotA1 LEU 230 HB3 0.12 0.07 0.14 -0.04 1.64 1.92 3hotA1 LEU 230 HG 0.12 -0.09 0.05 -0.04 1.64 1.68 3hotA1 LEU 230 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.72 3hotA1 LEU 230 HD23 0.25 0.02 -0.11 -0.04 0.89 1.00 3hotA1 GLN 231 H 0.04 0.62 -0.04 -0.55 8.47 8.54 3hotA1 GLN 231 HA 0.07 0.04 0.25 -0.75 4.36 3.96 3hotA1 GLN 231 HB2 0.01 -0.00 0.12 -0.04 2.15 2.24 3hotA1 GLN 231 HB3 0.02 -0.03 0.02 -0.04 2.02 2.00 3hotA1 GLN 231 HG2 0.02 0.32 0.07 -0.04 2.40 2.76 3hotA1 GLN 231 HG3 -0.00 -0.10 0.02 -0.04 2.39 2.27 3hotA1 GLN 231 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 3hotA1 GLN 231 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.59 3hotA1 ARG 232 H 0.02 0.22 -0.20 -0.55 8.46 7.94 3hotA1 ARG 232 HA 0.01 0.09 0.44 -0.75 4.34 4.13 3hotA1 ARG 232 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 3hotA1 ARG 232 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 3hotA1 ARG 232 HG2 0.01 0.10 0.08 -0.04 1.67 1.82 3hotA1 ARG 232 HG3 0.02 0.12 -0.02 -0.04 1.67 1.75 3hotA1 ARG 232 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 3hotA1 ARG 232 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3hotA1 LYS 233 H 0.04 0.37 -0.19 -0.55 8.42 8.08 3hotA1 LYS 233 HA 0.02 0.03 0.55 -0.75 4.32 4.17 3hotA1 LYS 233 HB2 0.06 0.07 0.15 -0.04 1.87 2.11 3hotA1 LYS 233 HB3 0.05 -0.10 -0.00 -0.04 1.79 1.69 3hotA1 LYS 233 HG2 0.04 -0.10 0.01 -0.04 1.46 1.37 3hotA1 LYS 233 HG3 0.07 0.08 0.08 -0.04 1.46 1.66 3hotA1 LYS 233 HD2 0.04 -0.03 0.05 -0.04 1.69 1.71 3hotA1 LYS 233 HD3 0.04 -0.07 0.04 -0.04 1.68 1.65 3hotA1 LYS 233 HE2 0.09 -0.01 0.09 -0.04 2.99 3.12 3hotA1 LYS 233 HE3 0.08 0.15 0.11 -0.04 2.99 3.30 3hotA1 ARG 234 H 0.06 0.62 0.04 -0.55 8.46 8.62 3hotA1 ARG 234 HA -0.04 0.14 0.83 -0.75 4.34 4.52 3hotA1 ARG 234 HB2 0.15 0.04 0.17 -0.04 1.90 2.23 3hotA1 ARG 234 HB3 -0.28 -0.06 0.06 -0.04 1.80 1.48 3hotA1 ARG 234 HG2 0.09 -0.02 -0.14 -0.04 1.67 1.56 3hotA1 ARG 234 HG3 0.24 -0.04 -0.01 -0.04 1.67 1.82 3hotA1 ARG 234 HD2 -0.07 -0.02 0.00 -0.04 3.22 3.09 3hotA1 ARG 234 HD3 -0.03 0.17 0.06 -0.04 3.22 3.38 3hotA1 PRO 235 HA 0.00 0.27 0.04 -0.51 4.44 4.24 3hotA1 PRO 235 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.17 3hotA1 PRO 235 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 3hotA1 PRO 235 HG2 -0.03 -0.05 0.04 -0.04 2.03 1.95 3hotA1 PRO 235 HG3 -0.01 0.13 0.03 -0.04 2.03 2.14 3hotA1 PRO 235 HD2 -0.07 0.00 0.01 -0.04 3.68 3.58 3hotA1 PRO 235 HD3 -0.04 0.30 0.11 -0.04 3.65 3.98 3hotA1 GLU 236 H -0.08 0.02 -0.48 -0.55 8.60 7.50 3hotA1 GLU 236 HA 0.02 0.24 0.86 -0.75 4.29 4.66 3hotA1 GLU 236 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.10 3hotA1 GLU 236 HB3 -0.01 0.04 -0.13 -0.04 1.99 1.85 3hotA1 GLU 236 HG2 -0.03 -0.03 -0.07 -0.04 2.34 2.16 3hotA1 GLU 236 HG3 -0.03 -0.05 -0.22 -0.04 2.34 2.00 3hotA1 TYR 237 H 0.09 0.36 0.03 -0.55 8.29 8.21 3hotA1 TYR 237 HA 0.06 0.15 0.69 -0.75 4.56 4.71 3hotA1 TYR 237 HB2 0.03 0.06 0.13 -0.04 3.06 3.24 3hotA1 TYR 237 HB3 0.04 -0.02 0.14 -0.04 2.98 3.10 3hotA1 TYR 237 HD2 0.03 0.14 0.11 -0.04 7.15 7.39 3hotA1 TYR 237 HE2 0.01 -0.07 0.02 -0.04 6.85 6.78 3hotA1 GLN 241 HA -0.04 -0.07 0.27 -0.75 4.36 3.77 3hotA1 GLN 241 HB2 -0.04 0.05 0.10 -0.04 2.15 2.22 3hotA1 GLN 241 HB3 -0.18 -0.05 -0.03 -0.04 2.02 1.73 3hotA1 GLN 241 HG2 -0.05 -0.05 0.06 -0.04 2.40 2.32 3hotA1 GLN 241 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 3hotA1 GLN 241 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 3hotA1 GLN 241 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 3hotA1 HIS 242 H 0.16 0.25 0.23 -0.55 8.41 8.52 3hotA1 HIS 242 HA 0.08 0.13 0.98 -0.75 4.63 5.07 3hotA1 HIS 242 HB2 0.15 0.01 0.13 -0.04 3.26 3.51 3hotA1 HIS 242 HB3 0.19 0.01 0.01 -0.04 3.20 3.37 3hotA1 HIS 242 HD2 0.07 -0.02 -0.05 -0.04 6.97 6.92 3hotA1 HIS 242 HE1 0.05 -0.02 0.00 -0.04 7.75 7.74 3hotA1 ARG 243 H 0.16 0.14 0.06 -0.55 8.46 8.27 3hotA1 ARG 243 HA 0.09 0.04 0.44 -0.75 4.34 4.16 3hotA1 ARG 243 HB2 0.07 0.03 0.06 -0.04 1.90 2.02 3hotA1 ARG 243 HB3 0.06 -0.04 0.09 -0.04 1.80 1.87 3hotA1 ARG 243 HG2 0.03 -0.07 -0.28 -0.04 1.67 1.32 3hotA1 ARG 243 HG3 0.08 0.04 0.01 -0.04 1.67 1.76 3hotA1 ARG 243 HD2 0.08 0.19 -0.04 -0.04 3.22 3.41 3hotA1 ARG 243 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.13 3hotA1 VAL 244 H -0.04 0.15 0.24 -0.55 8.24 8.04 3hotA1 VAL 244 HA -0.41 0.14 0.43 -0.75 4.13 3.54 3hotA1 VAL 244 HB -0.33 0.04 0.23 -0.04 2.12 2.01 3hotA1 VAL 244 HG13 -1.16 -0.03 -0.16 -0.04 0.97 -0.42 3hotA1 VAL 244 HG23 -0.91 0.04 0.11 -0.04 0.95 0.15 3hotA1 ILE 245 H -0.29 0.28 0.15 -0.55 8.25 7.84 3hotA1 ILE 245 HA -0.09 0.17 0.82 -0.75 4.18 4.32 3hotA1 ILE 245 HB -0.11 -0.09 0.09 -0.04 1.89 1.74 3hotA1 ILE 245 HG12 -0.11 0.06 0.02 -0.04 1.49 1.42 3hotA1 ILE 245 HG13 -0.16 -0.01 -0.01 -0.04 1.21 0.98 3hotA1 ILE 245 HG23 -0.18 -0.01 -0.17 -0.04 0.93 0.52 3hotA1 ILE 245 HD13 -0.11 0.00 -0.23 -0.04 0.88 0.50 3hotA1 PHE 246 H 0.05 1.14 0.45 -0.55 8.34 9.44 3hotA1 PHE 246 HA -0.25 0.36 0.82 -0.75 4.62 4.80 3hotA1 PHE 246 HB2 -0.21 0.00 -0.07 -0.04 3.15 2.83 3hotA1 PHE 246 HB3 -0.07 -0.05 0.07 -0.04 3.06 2.97 3hotA1 PHE 246 HD2 -0.64 -0.01 -0.16 -0.04 7.28 6.43 3hotA1 PHE 246 HE2 -0.38 -0.05 -0.15 -0.04 7.38 6.75 3hotA1 PHE 246 HZ 0.20 -0.07 -0.13 -0.04 7.32 7.28 3hotA1 LEU 247 H -0.56 0.55 0.39 -0.55 8.37 8.21 3hotA1 LEU 247 HA -0.03 0.19 0.97 -0.75 4.35 4.72 3hotA1 LEU 247 HB2 -0.05 0.04 -0.05 -0.04 1.64 1.53 3hotA1 LEU 247 HB3 -0.22 -0.02 0.16 -0.04 1.64 1.52 3hotA1 LEU 247 HG -0.12 -0.10 -0.24 -0.04 1.64 1.13 3hotA1 LEU 247 HD13 0.11 0.02 -0.07 -0.04 0.93 0.95 3hotA1 LEU 247 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 3hotA1 HIS 248 H 0.22 0.38 0.20 -0.55 8.41 8.67 3hotA1 HIS 248 HA -0.12 0.11 0.79 -0.75 4.63 4.66 3hotA1 HIS 248 HB2 0.12 -0.06 0.11 -0.04 3.26 3.39 3hotA1 HIS 248 HB3 -0.10 0.06 -0.17 -0.04 3.20 2.94 3hotA1 HIS 248 HD2 0.18 0.02 0.08 -0.04 6.97 7.21 3hotA1 HIS 248 HE1 0.39 0.02 -0.06 -0.04 7.75 8.06 3hotA1 ASP 249 H 0.08 0.12 0.20 -0.55 8.40 8.25 3hotA1 ASP 249 HA -0.10 0.14 0.35 -0.75 4.63 4.27 3hotA1 ASP 249 HB2 0.01 -0.03 0.05 -0.04 2.71 2.69 3hotA1 ASP 249 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 3hotA1 ASN 250 H 0.04 0.13 0.03 -0.55 8.53 8.18 3hotA1 ASN 250 HA -0.08 0.20 0.35 -0.75 4.76 4.48 3hotA1 ASN 250 HB2 -0.03 -0.08 0.13 -0.04 2.88 2.87 3hotA1 ASN 250 HB3 -0.00 0.06 0.08 -0.04 2.79 2.88 3hotA1 ASN 250 HD21 0.12 0.11 -0.64 -0.04 7.03 6.57 3hotA1 ASN 250 HD22 0.04 -0.13 -0.18 -0.04 7.74 7.43 3hotA1 ALA 251 H -0.29 0.43 -0.54 -0.55 8.40 7.46 3hotA1 ALA 251 HA -0.23 0.11 0.39 -0.75 4.34 3.86 3hotA1 ALA 251 HB3 -0.81 -0.03 0.07 -0.04 1.41 0.60 3hotA1 PRO 252 HA -0.06 0.16 0.37 -0.51 4.44 4.40 3hotA1 PRO 252 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 3hotA1 PRO 252 HB3 -0.04 0.08 0.14 -0.04 2.02 2.15 3hotA1 PRO 252 HG2 -0.08 -0.02 0.08 -0.04 2.03 1.97 3hotA1 PRO 252 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 3hotA1 PRO 252 HD2 -0.20 0.05 0.21 -0.04 3.68 3.70 3hotA1 PRO 252 HD3 -0.12 0.19 0.22 -0.04 3.65 3.91 3hotA1 SER 253 H -0.19 0.09 -0.29 -0.55 8.46 7.52 3hotA1 SER 253 HA -0.01 0.04 0.48 -0.75 4.49 4.25 3hotA1 SER 253 HB2 -0.08 0.09 0.02 -0.04 3.95 3.94 3hotA1 SER 253 HB3 -0.19 0.00 -0.03 -0.04 3.93 3.67 3hotA1 HIS 254 H -0.40 0.04 -0.15 -0.55 8.41 7.35 3hotA1 HIS 254 HA 0.04 0.03 0.24 -0.75 4.63 4.19 3hotA1 HIS 254 HB2 -0.29 0.15 -0.02 -0.04 3.26 3.07 3hotA1 HIS 254 HB3 -0.12 0.05 0.01 -0.04 3.20 3.10 3hotA1 HIS 254 HD2 -1.14 -0.10 -0.13 -0.04 6.97 5.55 3hotA1 HIS 254 HE1 0.01 -0.04 0.02 -0.04 7.75 7.71 3hotA1 THR 255 H -0.02 0.20 -0.74 -0.55 8.28 7.18 3hotA1 THR 255 HA 0.06 0.13 0.40 -0.75 4.39 4.23 3hotA1 THR 255 HB -0.03 0.16 -0.14 -0.04 4.32 4.27 3hotA1 THR 255 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 3hotA1 ALA 256 H 0.05 0.25 -0.32 -0.55 8.40 7.84 3hotA1 ALA 256 HA 0.04 0.06 0.40 -0.75 4.34 4.09 3hotA1 ALA 256 HB3 0.05 0.02 0.17 -0.04 1.41 1.60 3hotA1 ARG 257 H 0.03 0.13 0.19 -0.55 8.46 8.26 3hotA1 ARG 257 HA 0.04 0.17 0.40 -0.75 4.34 4.20 3hotA1 ARG 257 HB2 0.02 0.06 0.14 -0.04 1.90 2.08 3hotA1 ARG 257 HB3 0.02 -0.03 0.10 -0.04 1.80 1.84 3hotA1 ARG 257 HG2 0.01 -0.00 -0.06 -0.04 1.67 1.58 3hotA1 ARG 257 HG3 0.02 0.02 0.08 -0.04 1.67 1.75 3hotA1 ARG 257 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 3hotA1 ARG 257 HD3 0.01 -0.02 0.02 -0.04 3.22 3.20 3hotA1 ALA 258 H 0.03 0.05 -0.06 -0.55 8.40 7.87 3hotA1 ALA 258 HA 0.01 0.10 0.43 -0.75 4.34 4.13 3hotA1 ALA 258 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 3hotA1 VAL 259 H 0.08 0.13 -0.32 -0.55 8.24 7.58 3hotA1 VAL 259 HA 0.04 0.01 0.30 -0.75 4.13 3.73 3hotA1 VAL 259 HB 0.18 0.25 -0.01 -0.04 2.12 2.49 3hotA1 VAL 259 HG13 0.28 -0.01 -0.17 -0.04 0.97 1.04 3hotA1 VAL 259 HG23 0.24 -0.05 -0.05 -0.04 0.95 1.05 3hotA1 ARG 260 H 0.07 0.43 -0.13 -0.55 8.46 8.28 3hotA1 ARG 260 HA 0.06 0.05 0.41 -0.75 4.34 4.10 3hotA1 ARG 260 HB2 0.04 -0.02 0.20 -0.04 1.90 2.08 3hotA1 ARG 260 HB3 0.03 -0.01 -0.02 -0.04 1.80 1.75 3hotA1 ARG 260 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 3hotA1 ARG 260 HG3 0.09 0.02 0.04 -0.04 1.67 1.78 3hotA1 ARG 260 HD2 0.07 0.01 -0.03 -0.04 3.22 3.22 3hotA1 ARG 260 HD3 0.07 0.20 -0.32 -0.04 3.22 3.12 3hotA1 ASP 261 H -0.00 0.50 -0.29 -0.55 8.40 8.06 3hotA1 ASP 261 HA -0.04 0.03 0.46 -0.75 4.63 4.32 3hotA1 ASP 261 HB2 -0.03 0.17 0.16 -0.04 2.71 2.97 3hotA1 ASP 261 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.60 3hotA1 THR 262 H -0.06 0.33 -0.02 -0.55 8.28 7.99 3hotA1 THR 262 HA -0.15 0.02 0.41 -0.75 4.39 3.91 3hotA1 THR 262 HB -0.12 0.08 0.08 -0.04 4.32 4.31 3hotA1 THR 262 HG23 -0.23 -0.02 -0.01 -0.04 1.22 0.93 3hotA1 LEU 263 H -0.11 0.50 -0.35 -0.55 8.37 7.85 3hotA1 LEU 263 HA -0.43 0.07 0.65 -0.75 4.35 3.89 3hotA1 LEU 263 HB2 -0.04 0.12 0.15 -0.04 1.64 1.83 3hotA1 LEU 263 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.50 3hotA1 LEU 263 HG -0.14 -0.03 -0.12 -0.04 1.64 1.31 3hotA1 LEU 263 HD13 0.12 -0.02 -0.13 -0.04 0.93 0.86 3hotA1 LEU 263 HD23 -0.38 -0.01 -0.09 -0.04 0.89 0.37 3hotA1 GLU 264 H -0.08 0.60 0.13 -0.55 8.60 8.69 3hotA1 GLU 264 HA -0.07 0.07 0.38 -0.75 4.29 3.92 3hotA1 GLU 264 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.10 3hotA1 GLU 264 HB3 -0.03 0.02 0.17 -0.04 1.99 2.11 3hotA1 GLU 264 HG2 -0.06 0.13 0.26 -0.04 2.34 2.63 3hotA1 GLU 264 HG3 -0.06 -0.01 -0.14 -0.04 2.34 2.09 3hotA1 THR 265 H -0.16 0.36 -0.42 -0.55 8.28 7.52 3hotA1 THR 265 HA -0.11 0.09 0.62 -0.75 4.39 4.23 3hotA1 THR 265 HB -0.13 -0.04 0.01 -0.04 4.32 4.12 3hotA1 THR 265 HG23 -0.08 -0.01 0.00 -0.04 1.22 1.10 3hotA1 LEU 266 H -0.38 0.32 -0.25 -0.55 8.37 7.51 3hotA1 LEU 266 HA -0.36 0.03 0.54 -0.75 4.35 3.81 3hotA1 LEU 266 HB2 -1.10 0.14 0.05 -0.04 1.64 0.68 3hotA1 LEU 266 HB3 -1.33 -0.04 0.03 -0.04 1.64 0.26 3hotA1 LEU 266 HG -0.58 0.02 0.08 -0.04 1.64 1.11 3hotA1 LEU 266 HD13 -1.41 -0.05 0.05 -0.04 0.93 -0.52 3hotA1 LEU 266 HD23 -0.72 -0.03 0.00 -0.04 0.89 0.10 3hotA1 ASN 267 H -0.18 0.11 -1.05 -0.55 8.53 6.87 3hotA1 ASN 267 HA -0.07 0.06 0.24 -0.75 4.76 4.23 3hotA1 ASN 267 HB2 -0.04 0.03 0.08 -0.04 2.88 2.91 3hotA1 ASN 267 HB3 -0.01 0.01 0.22 -0.04 2.79 2.98 3hotA1 ASN 267 HD21 0.02 -0.09 -0.13 -0.04 7.03 6.78 3hotA1 ASN 267 HD22 -0.01 0.09 0.01 -0.04 7.74 7.78 3hotA1 TRP 268 H -0.04 0.28 -0.08 -0.55 7.97 7.59 3hotA1 TRP 268 HA -0.08 0.24 0.73 -0.75 4.62 4.75 3hotA1 TRP 268 HB2 -0.19 -0.09 -0.06 -0.04 3.23 2.84 3hotA1 TRP 268 HB3 -0.10 0.05 -0.09 -0.04 3.23 3.05 3hotA1 TRP 268 HD1 -0.10 0.25 -0.00 -0.04 7.22 7.33 3hotA1 TRP 268 HE1 -0.12 0.02 -0.02 -0.04 10.20 10.04 3hotA1 TRP 268 HE3 -0.84 -0.04 -0.10 -0.04 7.59 6.57 3hotA1 TRP 268 HZ2 -0.18 -0.01 -0.03 -0.04 7.44 7.18 3hotA1 TRP 268 HZ3 -0.98 -0.08 -0.08 -0.04 7.13 5.95 3hotA1 TRP 268 HH2 -0.36 -0.02 -0.05 -0.04 7.19 6.72 3hotA1 GLU 269 H 0.09 0.63 0.21 -0.55 8.60 8.99 3hotA1 GLU 269 HA 0.06 0.10 0.82 -0.75 4.29 4.52 3hotA1 GLU 269 HB2 0.00 0.02 -0.02 -0.04 2.09 2.06 3hotA1 GLU 269 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.96 3hotA1 GLU 269 HG2 -0.03 0.01 -0.45 -0.04 2.34 1.82 3hotA1 GLU 269 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 3hotA1 VAL 270 H 0.08 0.16 0.12 -0.55 8.24 8.05 3hotA1 VAL 270 HA 0.16 0.24 0.99 -0.75 4.13 4.78 3hotA1 VAL 270 HB 0.19 0.05 -0.04 -0.04 2.12 2.28 3hotA1 VAL 270 HG13 0.24 0.01 -0.02 -0.04 0.97 1.16 3hotA1 VAL 270 HG23 0.10 -0.00 0.09 -0.04 0.95 1.10 3hotA1 LEU 271 H 0.07 0.52 0.14 -0.55 8.37 8.55 3hotA1 LEU 271 HA -0.03 0.08 0.46 -0.75 4.35 4.10 3hotA1 LEU 271 HB2 0.03 0.00 -0.10 -0.04 1.64 1.54 3hotA1 LEU 271 HB3 0.08 0.08 -0.17 -0.04 1.64 1.58 3hotA1 LEU 271 HG -0.07 -0.04 -0.17 -0.04 1.64 1.32 3hotA1 LEU 271 HD13 0.18 -0.01 -0.09 -0.04 0.93 0.97 3hotA1 LEU 271 HD23 -0.18 0.01 -0.02 -0.04 0.89 0.65 3hotA1 PRO 272 HA 0.07 0.03 0.31 -0.51 4.44 4.34 3hotA1 PRO 272 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.18 3hotA1 PRO 272 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 3hotA1 PRO 272 HG2 -0.07 0.01 0.08 -0.04 2.03 2.01 3hotA1 PRO 272 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 3hotA1 PRO 272 HD2 -0.06 0.07 0.16 -0.04 3.68 3.81 3hotA1 PRO 272 HD3 -0.06 0.13 0.23 -0.04 3.65 3.92 3hotA1 HIS 273 H 0.13 0.15 0.20 -0.55 8.41 8.35 3hotA1 HIS 273 HA 0.04 0.22 0.89 -0.75 4.63 5.02 3hotA1 HIS 273 HB2 0.09 0.15 -0.13 -0.04 3.26 3.33 3hotA1 HIS 273 HB3 0.06 -0.07 -0.03 -0.04 3.20 3.12 3hotA1 HIS 273 HD2 0.12 0.13 -0.01 -0.04 6.97 7.17 3hotA1 HIS 273 HE1 0.10 -0.14 -0.14 -0.04 7.75 7.52 3hotA1 ALA 274 H -0.78 0.18 0.11 -0.55 8.40 7.36 3hotA1 ALA 274 HA -0.06 0.12 0.80 -0.75 4.34 4.45 3hotA1 ALA 274 HB3 -0.12 0.04 0.02 -0.04 1.41 1.31 3hotA1 ALA 275 H 0.02 0.13 0.13 -0.55 8.40 8.14 3hotA1 ALA 275 HA -0.02 -0.02 0.52 -0.75 4.34 4.06 3hotA1 ALA 275 HB3 0.17 0.02 0.09 -0.04 1.41 1.65 3hotA1 TYR 276 H -0.33 0.08 0.13 -0.55 8.29 7.61 3hotA1 TYR 276 HA 0.05 -0.01 0.30 -0.75 4.56 4.14 3hotA1 TYR 276 HB2 0.09 0.13 -0.28 -0.04 3.06 2.96 3hotA1 TYR 276 HB3 0.18 0.01 0.07 -0.04 2.98 3.20 3hotA1 TYR 276 HD2 -0.25 -0.01 -0.14 -0.04 7.15 6.71 3hotA1 TYR 276 HE2 -0.27 0.02 -0.01 -0.04 6.85 6.55 3hotA1 SER 277 H 0.13 0.04 -0.22 -0.55 8.46 7.87 3hotA1 SER 277 HA 0.25 0.21 0.87 -0.75 4.49 5.06 3hotA1 SER 277 HB2 -0.06 0.20 -0.09 -0.04 3.95 3.96 3hotA1 SER 277 HB3 0.08 -0.09 0.11 -0.04 3.93 3.98 3hotA1 PRO 278 HA 0.24 0.06 0.46 -0.51 4.44 4.68 3hotA1 PRO 278 HB2 0.17 0.08 -0.06 -0.04 2.28 2.43 3hotA1 PRO 278 HB3 0.14 0.01 0.09 -0.04 2.02 2.22 3hotA1 PRO 278 HG2 0.12 0.07 0.03 -0.04 2.03 2.21 3hotA1 PRO 278 HG3 0.11 0.09 0.01 -0.04 2.03 2.20 3hotA1 PRO 278 HD2 0.26 0.31 -0.08 -0.04 3.68 4.13 3hotA1 PRO 278 HD3 0.17 0.01 -0.16 -0.04 3.65 3.63 3hotA1 ASP 279 H 0.20 0.17 -0.17 -0.55 8.40 8.05 3hotA1 ASP 279 HA 0.19 0.09 0.50 -0.75 4.63 4.65 3hotA1 ASP 279 HB2 -0.10 0.08 0.12 -0.04 2.71 2.76 3hotA1 ASP 279 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 3hotA1 LEU 280 H 0.28 0.41 -0.58 -0.55 8.37 7.94 3hotA1 LEU 280 HA 0.20 0.25 0.83 -0.75 4.35 4.87 3hotA1 LEU 280 HB2 0.26 0.12 0.07 -0.04 1.64 2.05 3hotA1 LEU 280 HB3 0.40 -0.03 0.11 -0.04 1.64 2.08 3hotA1 LEU 280 HG 0.30 -0.04 0.01 -0.04 1.64 1.87 3hotA1 LEU 280 HD13 0.38 0.02 -0.06 -0.04 0.93 1.23 3hotA1 LEU 280 HD23 0.18 -0.03 -0.08 -0.04 0.89 0.91 3hotA1 ALA 281 H 0.44 0.51 -0.19 -0.55 8.40 8.62 3hotA1 ALA 281 HA 0.26 0.32 0.98 -0.75 4.34 5.14 3hotA1 ALA 281 HB3 0.17 -0.01 0.07 -0.04 1.41 1.59 3hotA1 PRO 282 HA -1.03 0.10 0.16 -0.51 4.44 3.15 3hotA1 PRO 282 HB2 -0.22 -0.03 -0.01 -0.04 2.28 1.98 3hotA1 PRO 282 HB3 -0.06 0.08 -0.11 -0.04 2.02 1.89 3hotA1 PRO 282 HG2 -0.19 0.08 0.05 -0.04 2.03 1.93 3hotA1 PRO 282 HG3 0.02 0.14 0.03 -0.04 2.03 2.18 3hotA1 PRO 282 HD2 -0.00 0.06 0.17 -0.04 3.68 3.86 3hotA1 PRO 282 HD3 0.22 0.46 0.24 -0.04 3.65 4.54 3hotA1 SER 283 H 0.05 0.16 -0.25 -0.55 8.46 7.87 3hotA1 SER 283 HA 0.21 0.04 0.32 -0.75 4.49 4.32 3hotA1 SER 283 HB2 0.03 0.00 -0.09 -0.04 3.95 3.85 3hotA1 SER 283 HB3 -0.12 0.03 -0.01 -0.04 3.93 3.78 3hotA1 ASP 284 H 0.08 0.32 -0.18 -0.55 8.40 8.08 3hotA1 ASP 284 HA 0.47 0.02 0.51 -0.75 4.63 4.88 3hotA1 ASP 284 HB2 0.23 0.31 0.26 -0.04 2.71 3.46 3hotA1 ASP 284 HB3 0.22 -0.01 -0.04 -0.04 2.70 2.84 3hotA1 TYR 285 H 0.04 0.43 -0.01 -0.55 8.29 8.20 3hotA1 TYR 285 HA 0.12 0.08 0.26 -0.75 4.56 4.27 3hotA1 TYR 285 HB2 0.11 0.01 0.04 -0.04 3.06 3.18 3hotA1 TYR 285 HB3 0.12 -0.02 0.03 -0.04 2.98 3.07 3hotA1 TYR 285 HD2 0.13 0.00 -0.42 -0.04 7.15 6.82 3hotA1 TYR 285 HE2 0.04 0.03 -0.44 -0.04 6.85 6.45 3hotA1 HIS 286 H -0.38 0.42 -0.24 -0.55 8.41 7.67 3hotA1 HIS 286 HA -0.02 0.28 1.08 -0.75 4.63 5.22 3hotA1 HIS 286 HB2 -0.10 0.04 -0.04 -0.04 3.26 3.12 3hotA1 HIS 286 HB3 -0.32 0.02 0.05 -0.04 3.20 2.91 3hotA1 HIS 286 HD2 -0.69 -0.05 -0.34 -0.04 6.97 5.85 3hotA1 HIS 286 HE1 -0.62 -0.04 0.01 -0.04 7.75 7.06 3hotA1 LEU 287 H -0.12 0.33 0.06 -0.55 8.37 8.10 3hotA1 LEU 287 HA -0.13 0.12 0.41 -0.75 4.35 3.99 3hotA1 LEU 287 HB2 -1.00 0.01 -0.01 -0.04 1.64 0.60 3hotA1 LEU 287 HB3 -0.48 0.00 0.20 -0.04 1.64 1.31 3hotA1 LEU 287 HG -0.21 0.01 -0.32 -0.04 1.64 1.08 3hotA1 LEU 287 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 3hotA1 LEU 287 HD23 -0.73 -0.01 -0.11 -0.04 0.89 -0.01 3hotA1 PHE 288 H -0.26 0.79 0.19 -0.55 8.34 8.51 3hotA1 PHE 288 HA 0.04 0.01 0.44 -0.75 4.62 4.36 3hotA1 PHE 288 HB2 0.04 0.17 0.18 -0.04 3.15 3.50 3hotA1 PHE 288 HB3 0.02 -0.03 -0.00 -0.04 3.06 3.00 3hotA1 PHE 288 HD2 0.04 -0.01 -0.11 -0.04 7.28 7.16 3hotA1 PHE 288 HE2 0.04 -0.06 -0.17 -0.04 7.38 7.15 3hotA1 PHE 288 HZ -0.02 -0.04 -0.32 -0.04 7.32 6.91 3hotA1 ALA 289 H 0.14 0.22 -0.50 -0.55 8.40 7.71 3hotA1 ALA 289 HA 0.14 -0.02 0.19 -0.75 4.34 3.90 3hotA1 ALA 289 HB3 0.11 0.04 -0.09 -0.04 1.41 1.43 3hotA1 SER 290 H 0.09 0.38 -0.45 -0.55 8.46 7.93 3hotA1 SER 290 HA 0.17 0.01 0.48 -0.75 4.49 4.40 3hotA1 SER 290 HB2 0.21 0.07 0.12 -0.04 3.95 4.30 3hotA1 SER 290 HB3 0.52 0.14 0.12 -0.04 3.93 4.66 3hotA1 MET 291 H 0.21 0.35 -0.12 -0.55 8.47 8.35 3hotA1 MET 291 HA -0.63 -0.01 0.25 -0.75 4.52 3.38 3hotA1 MET 291 HB2 -0.12 0.05 0.13 -0.04 2.15 2.17 3hotA1 MET 291 HB3 -0.06 0.02 0.07 -0.04 2.03 2.01 3hotA1 MET 291 HG2 -0.43 -0.01 -0.10 -0.04 2.63 2.05 3hotA1 MET 291 HG3 -1.44 0.00 -0.02 -0.04 2.56 1.06 3hotA1 MET 291 HE3 -0.06 -0.00 -0.10 -0.04 2.10 1.89 3hotA1 GLY 292 H 0.05 0.65 -0.20 -0.55 8.43 8.38 3hotA1 GLY 292 HA2 -0.10 -0.03 0.29 -0.51 4.01 3.67 3hotA1 GLY 292 HA3 -0.05 0.04 0.23 -0.51 4.01 3.73 3hotA1 HIS 293 H 0.20 0.38 -0.14 -0.55 8.41 8.31 3hotA1 HIS 293 HA -0.01 -0.00 0.54 -0.75 4.63 4.40 3hotA1 HIS 293 HB2 0.06 0.18 0.15 -0.04 3.26 3.61 3hotA1 HIS 293 HB3 0.04 -0.05 0.02 -0.04 3.20 3.17 3hotA1 HIS 293 HD2 0.03 -0.02 0.02 -0.04 6.97 6.95 3hotA1 HIS 293 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 3hotA1 ALA 294 H 0.08 0.35 -0.22 -0.55 8.40 8.06 3hotA1 ALA 294 HA 0.15 0.03 0.33 -0.75 4.34 4.09 3hotA1 ALA 294 HB3 0.10 -0.01 0.06 -0.04 1.41 1.52 3hotA1 LEU 295 H -0.15 0.34 -0.32 -0.55 8.37 7.70 3hotA1 LEU 295 HA -0.55 0.07 0.60 -0.75 4.35 3.72 3hotA1 LEU 295 HB2 -0.22 0.07 -0.01 -0.04 1.64 1.44 3hotA1 LEU 295 HB3 -0.30 -0.08 0.03 -0.04 1.64 1.25 3hotA1 LEU 295 HG -0.34 0.20 -0.17 -0.04 1.64 1.29 3hotA1 LEU 295 HD13 -0.17 -0.04 -0.09 -0.04 0.93 0.60 3hotA1 LEU 295 HD23 -0.68 -0.02 -0.11 -0.04 0.89 0.04 3hotA1 ALA 296 H -0.11 0.32 -0.26 -0.55 8.40 7.81 3hotA1 ALA 296 HA -0.15 0.04 0.44 -0.75 4.34 3.91 3hotA1 ALA 296 HB3 -0.09 0.02 0.09 -0.04 1.41 1.40 3hotA1 GLU 297 H -0.12 0.39 0.25 -0.55 8.60 8.58 3hotA1 GLU 297 HA -0.10 -0.00 0.35 -0.75 4.29 3.79 3hotA1 GLU 297 HB2 -0.06 -0.05 -0.23 -0.04 2.09 1.71 3hotA1 GLU 297 HB3 -0.06 0.09 0.03 -0.04 1.99 2.01 3hotA1 GLU 297 HG2 -0.05 -0.04 0.08 -0.04 2.34 2.30 3hotA1 GLU 297 HG3 -0.06 -0.03 0.10 -0.04 2.34 2.31 3hotA1 GLN 298 H -0.24 0.29 -0.73 -0.55 8.47 7.25 3hotA1 GLN 298 HA -0.27 0.04 0.56 -0.75 4.36 3.94 3hotA1 GLN 298 HB2 -0.36 0.21 -0.16 -0.04 2.15 1.79 3hotA1 GLN 298 HB3 -0.70 0.03 -0.04 -0.04 2.02 1.27 3hotA1 GLN 298 HG2 -1.10 -0.07 -0.08 -0.04 2.40 1.11 3hotA1 GLN 298 HG3 -0.57 -0.17 -0.01 -0.04 2.39 1.60 3hotA1 GLN 298 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.90 3hotA1 GLN 298 HE22 -0.13 0.01 -0.10 -0.04 7.69 7.44 3hotA1 ARG 299 H -0.38 0.14 0.05 -0.55 8.46 7.72 3hotA1 ARG 299 HA -0.55 0.30 0.50 -0.75 4.34 3.83 3hotA1 ARG 299 HB2 -0.09 0.02 0.04 -0.04 1.90 1.83 3hotA1 ARG 299 HB3 -0.15 -0.05 0.14 -0.04 1.80 1.70 3hotA1 ARG 299 HG2 -0.12 0.06 -0.16 -0.04 1.67 1.42 3hotA1 ARG 299 HG3 -0.11 -0.04 0.12 -0.04 1.67 1.59 3hotA1 ARG 299 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 3hotA1 ARG 299 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 3hotA1 PHE 300 H -1.36 0.23 0.07 -0.55 8.34 6.73 3hotA1 PHE 300 HA -0.07 0.03 0.68 -0.75 4.62 4.51 3hotA1 PHE 300 HB2 -0.31 -0.02 -0.11 -0.04 3.15 2.66 3hotA1 PHE 300 HB3 -0.13 -0.08 -0.06 -0.04 3.06 2.74 3hotA1 PHE 300 HD2 -0.40 0.01 -0.04 -0.04 7.28 6.81 3hotA1 PHE 300 HE2 -1.01 0.13 -0.07 -0.04 7.38 6.39 3hotA1 PHE 300 HZ -0.90 0.05 -0.07 -0.04 7.32 6.37 3hotA1 ASP 301 H 0.13 0.10 0.19 -0.55 8.40 8.28 3hotA1 ASP 301 HA 0.27 0.22 0.61 -0.75 4.63 4.97 3hotA1 ASP 301 HB2 0.11 -0.00 0.11 -0.04 2.71 2.89 3hotA1 ASP 301 HB3 0.08 0.10 0.04 -0.04 2.70 2.88 3hotA1 SER 302 H 0.17 0.06 -0.01 -0.55 8.46 8.14 3hotA1 SER 302 HA 0.28 0.27 0.92 -0.75 4.49 5.21 3hotA1 SER 302 HB2 0.15 0.07 0.11 -0.04 3.95 4.24 3hotA1 SER 302 HB3 0.13 0.10 -0.01 -0.04 3.93 4.11 3hotA1 TYR 303 H 0.40 0.25 0.13 -0.55 8.29 8.52 3hotA1 TYR 303 HA 0.12 0.12 0.35 -0.75 4.56 4.39 3hotA1 TYR 303 HB2 0.26 0.07 0.12 -0.04 3.06 3.47 3hotA1 TYR 303 HB3 0.14 -0.01 0.16 -0.04 2.98 3.22 3hotA1 TYR 303 HD2 0.11 -0.03 -0.16 -0.04 7.15 7.03 3hotA1 TYR 303 HE2 0.07 0.15 -0.04 -0.04 6.85 6.99 3hotA1 GLU 304 H 0.27 0.09 -0.24 -0.55 8.60 8.17 3hotA1 GLU 304 HA 0.04 0.13 0.54 -0.75 4.29 4.25 3hotA1 GLU 304 HB2 0.11 0.06 -0.02 -0.04 2.09 2.20 3hotA1 GLU 304 HB3 0.22 0.08 0.07 -0.04 1.99 2.32 3hotA1 GLU 304 HG2 0.15 -0.12 0.01 -0.04 2.34 2.34 3hotA1 GLU 304 HG3 0.12 0.10 -0.00 -0.04 2.34 2.51 3hotA1 SER 305 H 0.07 0.13 -0.19 -0.55 8.46 7.92 3hotA1 SER 305 HA 0.08 0.08 0.54 -0.75 4.49 4.43 3hotA1 SER 305 HB2 0.10 -0.03 0.22 -0.04 3.95 4.20 3hotA1 SER 305 HB3 0.18 0.05 0.00 -0.04 3.93 4.12 3hotA1 VAL 306 H -0.31 0.33 -0.28 -0.55 8.24 7.42 3hotA1 VAL 306 HA -1.16 0.09 0.46 -0.75 4.13 2.77 3hotA1 VAL 306 HB -0.54 0.26 0.12 -0.04 2.12 1.92 3hotA1 VAL 306 HG13 -0.55 -0.01 -0.09 -0.04 0.97 0.28 3hotA1 VAL 306 HG23 -1.02 0.01 -0.03 -0.04 0.95 -0.13 3hotA1 LYS 307 H -0.20 0.18 -0.23 -0.55 8.42 7.61 3hotA1 LYS 307 HA 0.02 0.03 0.40 -0.75 4.32 4.02 3hotA1 LYS 307 HB2 -0.15 0.01 0.14 -0.04 1.87 1.82 3hotA1 LYS 307 HB3 0.03 0.07 0.15 -0.04 1.79 2.00 3hotA1 LYS 307 HG2 0.12 0.02 -0.07 -0.04 1.46 1.50 3hotA1 LYS 307 HG3 0.20 -0.02 0.05 -0.04 1.46 1.65 3hotA1 LYS 307 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 3hotA1 LYS 307 HD3 0.11 -0.01 0.01 -0.04 1.68 1.75 3hotA1 LYS 307 HE2 0.05 0.03 -0.00 -0.04 2.99 3.03 3hotA1 LYS 307 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 3hotA1 LYS 308 H 0.03 0.71 0.06 -0.55 8.42 8.66 3hotA1 LYS 308 HA 0.06 0.02 0.44 -0.75 4.32 4.10 3hotA1 LYS 308 HB2 0.07 -0.01 0.13 -0.04 1.87 2.02 3hotA1 LYS 308 HB3 0.10 0.07 0.08 -0.04 1.79 2.00 3hotA1 LYS 308 HG2 0.06 0.03 -0.04 -0.04 1.46 1.46 3hotA1 LYS 308 HG3 0.05 -0.01 0.08 -0.04 1.46 1.54 3hotA1 LYS 308 HD2 0.06 -0.04 0.00 -0.04 1.69 1.68 3hotA1 LYS 308 HD3 0.06 0.00 -0.01 -0.04 1.68 1.70 3hotA1 LYS 308 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 3hotA1 LYS 308 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 3hotA1 TRP 309 H 0.16 0.36 -0.49 -0.55 7.97 7.44 3hotA1 TRP 309 HA 0.01 0.04 0.37 -0.75 4.62 4.29 3hotA1 TRP 309 HB2 -0.01 0.13 0.13 -0.04 3.23 3.43 3hotA1 TRP 309 HB3 -0.25 0.04 0.12 -0.04 3.23 3.09 3hotA1 TRP 309 HD1 0.12 -0.05 -0.03 -0.04 7.22 7.22 3hotA1 TRP 309 HE1 0.01 0.03 -0.03 -0.04 10.20 10.17 3hotA1 TRP 309 HE3 -0.27 -0.01 -0.37 -0.04 7.59 6.91 3hotA1 TRP 309 HZ2 -0.14 0.18 -0.02 -0.04 7.44 7.42 3hotA1 TRP 309 HZ3 -0.98 -0.05 -0.12 -0.04 7.13 5.94 3hotA1 TRP 309 HH2 -0.90 -0.03 -0.16 -0.04 7.19 6.06 3hotA1 LEU 310 H 0.14 0.72 0.06 -0.55 8.37 8.75 3hotA1 LEU 310 HA -0.09 0.02 0.46 -0.75 4.35 3.98 3hotA1 LEU 310 HB2 0.04 0.11 0.18 -0.04 1.64 1.93 3hotA1 LEU 310 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.42 3hotA1 LEU 310 HG -0.13 -0.03 -0.05 -0.04 1.64 1.39 3hotA1 LEU 310 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 3hotA1 LEU 310 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3hotA1 ASP 311 H 0.09 0.74 -0.08 -0.55 8.40 8.60 3hotA1 ASP 311 HA 0.21 -0.01 0.34 -0.75 4.63 4.41 3hotA1 ASP 311 HB2 0.09 0.09 0.16 -0.04 2.71 3.02 3hotA1 ASP 311 HB3 0.10 -0.03 0.00 -0.04 2.70 2.73 3hotA1 GLU 312 H -0.06 0.59 -0.19 -0.55 8.60 8.40 3hotA1 GLU 312 HA -0.07 -0.00 0.39 -0.75 4.29 3.85 3hotA1 GLU 312 HB2 -0.19 0.17 0.17 -0.04 2.09 2.20 3hotA1 GLU 312 HB3 -0.18 -0.04 0.01 -0.04 1.99 1.74 3hotA1 GLU 312 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 3hotA1 GLU 312 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.32 3hotA1 TRP 313 H -0.25 0.49 -0.29 -0.55 7.97 7.37 3hotA1 TRP 313 HA -0.56 0.03 0.44 -0.75 4.62 3.77 3hotA1 TRP 313 HB2 -1.37 0.11 0.08 -0.04 3.23 2.02 3hotA1 TRP 313 HB3 -0.79 -0.01 0.16 -0.04 3.23 2.55 3hotA1 TRP 313 HD1 -0.62 0.01 -0.02 -0.04 7.22 6.55 3hotA1 TRP 313 HE1 -0.15 0.00 -0.07 -0.04 10.20 9.93 3hotA1 TRP 313 HE3 -1.01 0.00 -0.09 -0.04 7.59 6.46 3hotA1 TRP 313 HZ2 -0.13 -0.01 -0.25 -0.04 7.44 7.01 3hotA1 TRP 313 HZ3 -0.11 -0.05 -0.10 -0.04 7.13 6.83 3hotA1 TRP 313 HH2 -0.08 0.14 -0.00 -0.04 7.19 7.21 3hotA1 PHE 314 H -0.21 0.62 0.06 -0.55 8.34 8.26 3hotA1 PHE 314 HA -0.38 -0.01 0.37 -0.75 4.62 3.86 3hotA1 PHE 314 HB2 -0.07 0.11 0.09 -0.04 3.15 3.24 3hotA1 PHE 314 HB3 -0.06 -0.04 -0.01 -0.04 3.06 2.91 3hotA1 PHE 314 HD2 -0.14 0.02 -0.11 -0.04 7.28 7.01 3hotA1 PHE 314 HE2 -0.36 -0.05 -0.12 -0.04 7.38 6.81 3hotA1 PHE 314 HZ -0.03 -0.06 -0.12 -0.04 7.32 7.07 3hotA1 ALA 315 H -0.01 0.39 -0.29 -0.55 8.40 7.95 3hotA1 ALA 315 HA -0.01 0.03 0.47 -0.75 4.34 4.07 3hotA1 ALA 315 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 3hotA1 ALA 316 H -0.19 0.47 -0.15 -0.55 8.40 7.99 3hotA1 ALA 316 HA -0.13 0.04 0.65 -0.75 4.34 4.15 3hotA1 ALA 316 HB3 -0.18 -0.03 0.13 -0.04 1.41 1.29 3hotA1 LYS 317 H -0.35 0.21 -0.47 -0.55 8.42 7.24 3hotA1 LYS 317 HA -0.54 -0.07 0.62 -0.75 4.32 3.57 3hotA1 LYS 317 HB2 -0.32 0.22 0.18 -0.04 1.87 1.91 3hotA1 LYS 317 HB3 -0.36 0.03 0.03 -0.04 1.79 1.45 3hotA1 LYS 317 HG2 -1.67 0.11 -0.04 -0.04 1.46 -0.18 3hotA1 LYS 317 HG3 -1.43 -0.09 -0.02 -0.04 1.46 -0.13 3hotA1 LYS 317 HD2 -2.67 -0.08 0.00 -0.04 1.69 -1.10 3hotA1 LYS 317 HD3 -0.97 -0.03 0.11 -0.04 1.68 0.75 3hotA1 LYS 317 HE2 -1.54 0.05 -0.06 -0.04 2.99 1.39 3hotA1 LYS 317 HE3 -1.44 -0.03 -0.05 -0.04 2.99 1.43 3hotA1 ASP 318 H -0.24 -0.01 0.14 -0.55 8.40 7.75 3hotA1 ASP 318 HA -0.03 0.16 0.53 -0.75 4.63 4.55 3hotA1 ASP 318 HB2 -0.03 0.10 0.16 -0.04 2.71 2.90 3hotA1 ASP 318 HB3 0.09 -0.21 0.05 -0.04 2.70 2.58 3hotA1 ASP 319 H 0.06 0.06 0.20 -0.55 8.40 8.17 3hotA1 ASP 319 HA 0.16 0.33 0.86 -0.75 4.63 5.22 3hotA1 ASP 319 HB2 0.03 -0.10 0.22 -0.04 2.71 2.82 3hotA1 ASP 319 HB3 0.05 0.04 0.06 -0.04 2.70 2.81 3hotA1 GLU 320 H 0.09 0.06 0.14 -0.55 8.60 8.35 3hotA1 GLU 320 HA 0.18 0.12 0.41 -0.75 4.29 4.25 3hotA1 GLU 320 HB2 0.02 0.00 0.16 -0.04 2.09 2.23 3hotA1 GLU 320 HB3 0.10 0.03 -0.02 -0.04 1.99 2.06 3hotA1 GLU 320 HG2 0.11 -0.04 0.09 -0.04 2.34 2.46 3hotA1 GLU 320 HG3 -0.17 0.04 0.05 -0.04 2.34 2.22 3hotA1 PHE 321 H 0.27 0.04 -0.51 -0.55 8.34 7.59 3hotA1 PHE 321 HA 0.06 0.02 0.29 -0.75 4.62 4.24 3hotA1 PHE 321 HB2 -0.08 -0.04 0.04 -0.04 3.15 3.03 3hotA1 PHE 321 HB3 -0.13 0.13 -0.09 -0.04 3.06 2.93 3hotA1 PHE 321 HD2 -0.73 0.02 -0.18 -0.04 7.28 6.35 3hotA1 PHE 321 HE2 -0.60 -0.01 -0.07 -0.04 7.38 6.65 3hotA1 PHE 321 HZ -0.39 0.07 0.00 -0.04 7.32 6.96 3hotA1 TYR 322 H 0.53 0.39 -0.36 -0.55 8.29 8.30 3hotA1 TYR 322 HA -0.05 -0.02 0.42 -0.75 4.56 4.14 3hotA1 TYR 322 HB2 0.25 0.31 -0.06 -0.04 3.06 3.52 3hotA1 TYR 322 HB3 0.45 0.01 -0.22 -0.04 2.98 3.17 3hotA1 TYR 322 HD2 -0.01 0.07 -0.08 -0.04 7.15 7.09 3hotA1 TYR 322 HE2 -0.19 0.09 -0.06 -0.04 6.85 6.65 3hotA1 TRP 323 H 0.46 0.30 0.03 -0.55 7.97 8.22 3hotA1 TRP 323 HA 0.13 -0.05 0.40 -0.75 4.62 4.35 3hotA1 TRP 323 HB2 0.06 0.12 0.16 -0.04 3.23 3.52 3hotA1 TRP 323 HB3 0.00 0.03 0.17 -0.04 3.23 3.40 3hotA1 TRP 323 HD1 0.02 0.02 -0.03 -0.04 7.22 7.18 3hotA1 TRP 323 HE1 -0.33 -0.02 -0.03 -0.04 10.20 9.77 3hotA1 TRP 323 HE3 -0.08 0.03 -0.15 -0.04 7.59 7.35 3hotA1 TRP 323 HZ2 -0.48 -0.01 -0.02 -0.04 7.44 6.89 3hotA1 TRP 323 HZ3 -0.08 -0.01 -0.06 -0.04 7.13 6.94 3hotA1 TRP 323 HH2 -0.13 0.00 -0.03 -0.04 7.19 6.99 3hotA1 ARG 324 H 0.25 0.69 -0.20 -0.55 8.46 8.65 3hotA1 ARG 324 HA -0.10 -0.03 0.29 -0.75 4.34 3.75 3hotA1 ARG 324 HB2 -0.10 0.14 0.08 -0.04 1.90 1.97 3hotA1 ARG 324 HB3 -0.05 -0.03 -0.05 -0.04 1.80 1.63 3hotA1 ARG 324 HG2 0.15 -0.03 -0.03 -0.04 1.67 1.72 3hotA1 ARG 324 HG3 0.36 -0.02 -0.02 -0.04 1.67 1.96 3hotA1 ARG 324 HD2 0.14 -0.08 -0.16 -0.04 3.22 3.07 3hotA1 ARG 324 HD3 0.12 0.01 -0.27 -0.04 3.22 3.03 3hotA1 GLY 325 H -0.67 0.45 -0.15 -0.55 8.43 7.52 3hotA1 GLY 325 HA2 -0.72 -0.04 0.30 -0.51 4.01 3.04 3hotA1 GLY 325 HA3 -0.87 0.03 0.29 -0.51 4.01 2.95 3hotA1 ILE 326 H -0.05 0.59 -0.14 -0.55 8.25 8.10 3hotA1 ILE 326 HA -0.19 -0.07 0.27 -0.75 4.18 3.44 3hotA1 ILE 326 HB -0.14 0.13 0.08 -0.04 1.89 1.92 3hotA1 ILE 326 HG12 0.16 0.10 -0.14 -0.04 1.49 1.57 3hotA1 ILE 326 HG13 -0.09 -0.06 -0.17 -0.04 1.21 0.84 3hotA1 ILE 326 HG23 -0.28 -0.01 -0.07 -0.04 0.93 0.52 3hotA1 ILE 326 HD13 -0.76 -0.02 -0.08 -0.04 0.88 -0.02 3hotA1 HIS 327 H -0.38 0.76 -0.12 -0.55 8.41 8.12 3hotA1 HIS 327 HA -0.54 -0.03 0.43 -0.75 4.63 3.73 3hotA1 HIS 327 HB2 -1.41 0.20 0.07 -0.04 3.26 2.08 3hotA1 HIS 327 HB3 -0.87 -0.07 0.04 -0.04 3.20 2.26 3hotA1 HIS 327 HD2 -1.03 0.06 -0.03 -0.04 6.97 5.92 3hotA1 HIS 327 HE1 0.10 -0.02 0.01 -0.04 7.75 7.79 3hotA1 LYS 328 H -0.25 0.58 -0.27 -0.55 8.42 7.92 3hotA1 LYS 328 HA -0.22 -0.03 0.52 -0.75 4.32 3.83 3hotA1 LYS 328 HB2 -0.00 0.39 0.15 -0.04 1.87 2.37 3hotA1 LYS 328 HB3 -0.10 -0.10 -0.06 -0.04 1.79 1.48 3hotA1 LYS 328 HG2 -0.08 -0.09 0.00 -0.04 1.46 1.25 3hotA1 LYS 328 HG3 -0.09 0.13 -0.08 -0.04 1.46 1.39 3hotA1 LYS 328 HD2 0.14 -0.01 -0.07 -0.04 1.69 1.72 3hotA1 LYS 328 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 3hotA1 LYS 328 HE2 0.04 -0.05 -0.16 -0.04 2.99 2.78 3hotA1 LYS 328 HE3 0.06 0.01 -0.11 -0.04 2.99 2.91 3hotA1 LEU 329 H -0.35 0.39 -0.22 -0.55 8.37 7.64 3hotA1 LEU 329 HA -0.66 -0.02 0.23 -0.75 4.35 3.14 3hotA1 LEU 329 HB2 -0.65 0.24 0.17 -0.04 1.64 1.35 3hotA1 LEU 329 HB3 -1.56 -0.07 -0.06 -0.04 1.64 -0.09 3hotA1 LEU 329 HG -0.17 -0.03 0.07 -0.04 1.64 1.47 3hotA1 LEU 329 HD13 0.12 -0.02 0.04 -0.04 0.93 1.03 3hotA1 LEU 329 HD23 -0.05 0.03 0.09 -0.04 0.89 0.91 3hotA1 PRO 330 HA -1.07 0.07 0.31 -0.51 4.44 3.23 3hotA1 PRO 330 HB2 -0.56 -0.00 0.14 -0.04 2.28 1.81 3hotA1 PRO 330 HB3 -1.33 0.03 0.11 -0.04 2.02 0.79 3hotA1 PRO 330 HG2 -0.51 0.07 0.12 -0.04 2.03 1.66 3hotA1 PRO 330 HG3 -0.91 -0.04 0.09 -0.04 2.03 1.13 3hotA1 PRO 330 HD2 -0.50 0.26 -0.18 -0.04 3.68 3.22 3hotA1 PRO 330 HD3 -0.68 0.08 -0.23 -0.04 3.65 2.78 3hotA1 GLU 331 H -0.37 0.32 0.11 -0.55 8.60 8.11 3hotA1 GLU 331 HA -0.18 -0.00 0.46 -0.75 4.29 3.82 3hotA1 GLU 331 HB2 -0.15 -0.01 0.06 -0.04 2.09 1.95 3hotA1 GLU 331 HB3 -0.15 -0.00 0.11 -0.04 1.99 1.91 3hotA1 GLU 331 HG2 -0.14 -0.01 0.05 -0.04 2.34 2.20 3hotA1 GLU 331 HG3 -0.25 0.15 0.16 -0.04 2.34 2.35 3hotA1 ARG 332 H -0.43 0.43 -0.50 -0.55 8.46 7.41 3hotA1 ARG 332 HA -0.39 0.01 0.42 -0.75 4.34 3.62 3hotA1 ARG 332 HB2 -0.43 0.33 -0.35 -0.04 1.90 1.41 3hotA1 ARG 332 HB3 -0.46 0.06 -0.12 -0.04 1.80 1.23 3hotA1 ARG 332 HG2 -0.24 -0.05 -0.03 -0.04 1.67 1.30 3hotA1 ARG 332 HG3 -0.39 -0.03 -0.18 -0.04 1.67 1.02 3hotA1 ARG 332 HD2 -0.42 -0.03 -0.10 -0.04 3.22 2.63 3hotA1 ARG 332 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 3hotA1 TRP 333 H -0.41 0.63 -0.06 -0.55 7.97 7.58 3hotA1 TRP 333 HA -0.12 0.02 0.78 -0.75 4.62 4.55 3hotA1 TRP 333 HB2 -0.14 0.12 0.21 -0.04 3.23 3.38 3hotA1 TRP 333 HB3 -0.07 -0.12 0.05 -0.04 3.23 3.04 3hotA1 TRP 333 HD1 -0.01 -0.07 0.00 -0.04 7.22 7.10 3hotA1 TRP 333 HE1 0.05 0.02 0.01 -0.04 10.20 10.24 3hotA1 TRP 333 HE3 -0.20 -0.00 0.01 -0.04 7.59 7.35 3hotA1 TRP 333 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.41 3hotA1 TRP 333 HZ3 -0.25 0.01 -0.07 -0.04 7.13 6.77 3hotA1 TRP 333 HH2 0.01 -0.03 -0.06 -0.04 7.19 7.06 3hotA1 GLU 334 H -0.01 0.63 0.16 -0.55 8.60 8.84 3hotA1 GLU 334 HA 0.01 -0.02 0.29 -0.75 4.29 3.81 3hotA1 GLU 334 HB2 -0.11 0.02 0.20 -0.04 2.09 2.16 3hotA1 GLU 334 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.90 3hotA1 GLU 334 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 3hotA1 GLU 334 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 3hotA1 LYS 335 H -0.27 0.29 -0.94 -0.55 8.42 6.95 3hotA1 LYS 335 HA -0.19 0.06 0.58 -0.75 4.32 4.02 3hotA1 LYS 335 HB2 -0.92 0.18 0.08 -0.04 1.87 1.17 3hotA1 LYS 335 HB3 -0.98 -0.09 -0.07 -0.04 1.79 0.60 3hotA1 LYS 335 HG2 -0.20 -0.06 -0.02 -0.04 1.46 1.14 3hotA1 LYS 335 HG3 -0.28 0.19 -0.02 -0.04 1.46 1.31 3hotA1 LYS 335 HD2 -0.43 0.02 -0.05 -0.04 1.69 1.19 3hotA1 LYS 335 HD3 -0.15 -0.05 -0.06 -0.04 1.68 1.37 3hotA1 LYS 335 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.79 3hotA1 LYS 335 HE3 -0.12 -0.00 -0.09 -0.04 2.99 2.73 3hotA1 CYS 336 H -0.34 0.38 0.03 -0.55 8.50 8.02 3hotA1 CYS 336 HA 0.31 0.00 0.42 -0.75 4.58 4.56 3hotA1 CYS 336 HB2 0.45 0.03 0.16 -0.04 2.97 3.57 3hotA1 CYS 336 HB3 0.13 0.13 0.29 -0.04 2.97 3.49 3hotA1 VAL 337 H 0.00 0.57 -0.33 -0.55 8.24 7.93 3hotA1 VAL 337 HA 0.01 -0.04 0.47 -0.75 4.13 3.82 3hotA1 VAL 337 HB 0.01 -0.00 -0.06 -0.04 2.12 2.04 3hotA1 VAL 337 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 3hotA1 VAL 337 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.91 3hotA1 ALA 338 H -0.02 0.39 -0.26 -0.55 8.40 7.96 3hotA1 ALA 338 HA 0.00 0.02 0.48 -0.75 4.34 4.09 3hotA1 ALA 338 HB3 -0.02 0.04 0.17 -0.04 1.41 1.57 3hotA1 SER 339 H 0.04 0.24 -0.63 -0.55 8.46 7.56 3hotA1 SER 339 HA 0.05 0.17 0.68 -0.75 4.49 4.63 3hotA1 SER 339 HB2 0.13 0.13 0.04 -0.04 3.95 4.20 3hotA1 SER 339 HB3 0.08 -0.10 -0.04 -0.04 3.93 3.83 3hotA1 ASP 340 H 0.02 0.44 -0.38 -0.55 8.40 7.93 3hotA1 ASP 340 HA 0.01 0.04 0.35 -0.75 4.63 4.27 3hotA1 ASP 340 HB2 0.01 0.15 0.04 -0.04 2.71 2.87 3hotA1 ASP 340 HB3 0.00 -0.08 0.17 -0.04 2.70 2.76 3hotA1 GLY 341 H 0.03 0.42 0.05 -0.55 8.43 8.38 3hotA1 GLY 341 HA2 0.00 -0.02 0.28 -0.51 4.01 3.76 3hotA1 GLY 341 HA3 -0.02 0.07 0.31 -0.51 4.01 3.86 3hotA1 LYS 342 H 0.04 0.03 -0.26 -0.55 8.42 7.68 3hotA1 LYS 342 HA -0.08 0.13 0.73 -0.75 4.32 4.34 3hotA1 LYS 342 HB2 0.03 0.27 -0.08 -0.04 1.87 2.05 3hotA1 LYS 342 HB3 0.07 -0.01 -0.24 -0.04 1.79 1.57 3hotA1 LYS 342 HG2 0.06 0.04 0.02 -0.04 1.46 1.54 3hotA1 LYS 342 HG3 0.00 -0.07 0.07 -0.04 1.46 1.42 3hotA1 LYS 342 HD2 0.02 0.19 -0.03 -0.04 1.69 1.82 3hotA1 LYS 342 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 3hotA1 LYS 342 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 3hotA1 LYS 342 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3hotA1 TYR 343 H 0.01 0.13 0.08 -0.55 8.29 7.96 3hotA1 TYR 343 HA -0.16 0.16 0.92 -0.75 4.56 4.73 3hotA1 TYR 343 HB2 -0.04 -0.05 0.17 -0.04 3.06 3.10 3hotA1 TYR 343 HB3 -0.16 0.11 0.01 -0.04 2.98 2.90 3hotA1 TYR 343 HD2 -0.07 0.02 0.09 -0.04 7.15 7.15 3hotA1 TYR 343 HE2 0.05 0.12 0.13 -0.04 6.85 7.11 3hotA1 PHE 344 H 0.17 0.20 -0.13 -0.55 8.34 8.03 3hotA1 PHE 344 HA 0.06 0.10 0.57 -0.75 4.62 4.59 3hotA1 PHE 344 HB2 0.03 0.04 -0.05 -0.04 3.15 3.13 3hotA1 PHE 344 HB3 0.03 0.06 -0.10 -0.04 3.06 3.01 3hotA1 PHE 344 HD2 0.03 0.04 -0.21 -0.04 7.28 7.09 3hotA1 PHE 344 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 3hotA1 PHE 344 HZ -0.05 0.14 0.01 -0.04 7.32 7.38 3hotA1 GLU 345 H 0.15 0.19 -0.05 -0.55 8.60 8.34 3hotA1 GLU 345 HA -0.12 0.31 0.81 -0.75 4.29 4.53 3hotA1 GLU 345 HB2 0.03 -0.01 -0.00 -0.04 2.09 2.07 3hotA1 GLU 345 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 3hotA1 GLU 345 HG2 -0.04 0.04 -0.11 -0.04 2.34 2.18 3hotA1 GLU 345 HG3 -0.05 0.06 -0.56 -0.04 2.34 1.74