============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 4 0.840 21.930 12.338 16.702 -99.200 -91.000 TRP 13 1.040 12.876 1.023 20.017 -99.200 -91.000 TRP6 13 1.020 12.322 -1.100 19.107 -99.200 -91.000 TYR 19 0.840 14.222 -9.181 29.813 -99.200 -91.000 TRP 22 1.040 10.790 -10.924 24.825 -99.200 -91.000 TRP6 22 1.020 12.860 -11.789 25.558 -99.200 -91.000 TYR 33 0.840 -2.020 -23.410 25.217 -99.200 -91.000 PHE 58 1.000 13.104 -11.682 33.770 -99.200 -91.000 HIS 67 0.900 20.179 -21.324 24.634 -99.200 -91.000 PHE 72 1.000 9.956 -13.424 29.927 -99.200 -91.000 PHE 86 1.000 -1.505 -25.505 33.839 -99.200 -91.000 PHE 87 1.000 5.349 -17.688 31.369 -99.200 -91.000 HIS 88 0.900 8.239 -20.252 25.885 -99.200 -91.000 TYR 89 0.840 1.715 -27.407 27.286 -99.200 -91.000 PHE 119 1.000 7.729 17.804 8.547 -99.200 -91.000 TRP 124 1.040 -3.479 23.073 5.089 -99.200 -91.000 TRP6 124 1.020 -3.688 22.870 2.744 -99.200 -91.000 TYR 130 0.840 5.644 32.325 4.877 -99.200 -91.000 HIS 132 0.900 -2.234 33.901 -3.160 -99.200 -91.000 HIS 140 0.900 19.484 22.000 -14.766 -99.200 -91.000 HIS 143 0.900 18.046 33.435 -9.324 -99.200 -91.000 PHE 149 1.000 9.216 29.424 1.350 -99.200 -91.000 TRP 156 1.040 9.575 21.265 0.894 -99.200 -91.000 TRP6 156 1.020 10.188 23.010 2.364 -99.200 -91.000 TYR 157 0.840 -0.345 18.917 3.045 -99.200 -91.000 TYR 176 0.840 -0.212 -9.976 8.761 -99.200 -91.000 TYR 186 0.840 -0.240 -23.040 13.552 -99.200 -91.000 TYR 200 0.840 -7.123 -13.139 23.953 -99.200 -91.000 HIS 218 0.900 10.220 -8.547 10.357 -99.200 -91.000 PHE 220 1.000 5.914 -2.243 2.269 -99.200 -91.000 TYR 221 0.840 8.233 -0.519 10.687 -99.200 -91.000 HIS 241 0.900 21.188 23.960 -2.173 -99.200 -91.000 PHE 254 1.000 19.015 32.294 16.325 -99.200 -91.000 HIS 261 0.900 28.957 38.254 11.047 -99.200 -91.000 TYR 281 0.840 20.034 2.131 10.469 -99.200 -91.000 TRP 292 1.040 21.456 -20.312 4.774 -99.200 -91.000 TRP6 292 1.020 23.403 -21.556 5.289 -99.200 -91.000 HIS 293 0.900 17.317 -25.746 4.524 -99.200 -91.000 HIS 299 0.900 16.315 -13.198 12.381 -99.200 -91.000 TYR 305 0.840 24.567 -3.264 15.717 -99.200 -91.000 PHE 307 1.000 13.446 -5.302 13.730 -99.200 -91.000 TYR 315 0.840 9.390 10.647 18.301 -99.200 -91.000 TYR 316 0.840 17.185 14.523 16.579 -99.200 -91.000 PHE 347 1.000 9.859 38.891 -15.274 -99.200 -91.000 TYR 366 0.840 19.277 32.506 -28.712 -99.200 -91.000 TRP 377 1.040 26.004 37.760 -17.081 -99.200 -91.000 TRP6 377 1.020 24.453 36.621 -15.718 -99.200 -91.000 HIS 382 0.900 17.545 46.881 -13.227 -99.200 -91.000 PHE 383 1.000 15.743 41.068 -21.268 -99.200 -91.000 TYR 386 0.840 21.324 47.559 -21.628 -99.200 -91.000 PHE 406 1.000 10.672 42.813 -18.604 -99.200 -91.000 TYR 410 0.840 3.019 34.046 -18.318 -99.200 -91.000 TYR 411 0.840 6.639 33.862 -15.147 -99.200 -91.000 HIS 414 0.900 -3.334 28.414 -14.337 -99.200 -91.000 HIS 417 0.900 -6.578 23.731 -11.245 -99.200 -91.000 PHE 419 1.000 -1.232 26.460 -1.600 -99.200 -91.000 PHE 422 1.000 -1.991 19.019 -2.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c3cA1 VAL 2 HA -0.04 -0.08 0.20 -0.75 4.13 3.46 1c3cA1 VAL 2 HB 0.10 0.02 0.07 -0.04 2.12 2.27 1c3cA1 VAL 2 HG13 -0.28 -0.03 -0.11 -0.04 0.97 0.52 1c3cA1 VAL 2 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 1c3cA1 GLU 3 H -0.07 0.13 0.09 -0.55 8.60 8.21 1c3cA1 GLU 3 HA -0.03 0.06 0.11 -0.75 4.29 3.68 1c3cA1 ARG 4 H -0.21 0.00 -0.27 -0.55 8.46 7.42 1c3cA1 ARG 4 HA -0.17 0.06 0.41 -0.75 4.34 3.88 1c3cA1 ARG 4 HB2 -0.24 0.01 0.09 -0.04 1.90 1.73 1c3cA1 ARG 4 HB3 -0.29 -0.08 0.06 -0.04 1.80 1.45 1c3cA1 ARG 4 HG2 -1.26 -0.00 -0.14 -0.04 1.67 0.23 1c3cA1 ARG 4 HG3 -0.96 0.05 -0.24 -0.04 1.67 0.48 1c3cA1 ARG 4 HD2 -0.30 -0.02 -0.05 -0.04 3.22 2.81 1c3cA1 ARG 4 HD3 -0.24 0.01 -0.06 -0.04 3.22 2.88 1c3cA1 TYR 5 H -0.36 0.69 -0.16 -0.55 8.29 7.90 1c3cA1 TYR 5 HA -0.50 0.17 0.88 -0.75 4.56 4.35 1c3cA1 TYR 5 HB2 -0.19 0.04 0.02 -0.04 3.06 2.89 1c3cA1 TYR 5 HB3 -0.70 -0.04 0.14 -0.04 2.98 2.34 1c3cA1 TYR 5 HD2 -0.53 0.07 -0.06 -0.04 7.15 6.59 1c3cA1 TYR 5 HE2 -0.12 -0.01 -0.07 -0.04 6.85 6.61 1c3cA1 SER 6 H -0.00 0.68 -0.14 -0.55 8.46 8.45 1c3cA1 SER 6 HA 0.17 0.07 0.52 -0.75 4.49 4.50 1c3cA1 SER 6 HB2 0.10 -0.13 -0.01 -0.04 3.95 3.87 1c3cA1 SER 6 HB3 0.06 -0.01 -0.03 -0.04 3.93 3.91 1c3cA1 LEU 7 H 0.24 0.18 0.21 -0.55 8.37 8.45 1c3cA1 LEU 7 HA 0.16 0.16 0.90 -0.75 4.35 4.83 1c3cA1 LEU 7 HB2 0.48 -0.08 0.06 -0.04 1.64 2.06 1c3cA1 LEU 7 HB3 0.26 0.11 0.02 -0.04 1.64 1.99 1c3cA1 LEU 7 HG 0.35 0.10 -0.31 -0.04 1.64 1.75 1c3cA1 LEU 7 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1c3cA1 LEU 7 HD23 0.17 0.04 -0.05 -0.04 0.89 1.00 1c3cA1 SER 8 H 0.11 0.16 0.10 -0.55 8.46 8.28 1c3cA1 SER 8 HA 0.05 -0.15 0.58 -0.75 4.49 4.21 1c3cA1 SER 8 HB2 0.07 0.06 -0.02 -0.04 3.95 4.02 1c3cA1 SER 8 HB3 0.04 0.07 -0.06 -0.04 3.93 3.94 1c3cA1 PRO 9 HA -0.02 -0.04 0.40 -0.51 4.44 4.26 1c3cA1 PRO 9 HB2 -0.10 0.06 -0.05 -0.04 2.28 2.15 1c3cA1 PRO 9 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 1c3cA1 PRO 9 HG2 -0.20 0.04 0.04 -0.04 2.03 1.86 1c3cA1 PRO 9 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1c3cA1 PRO 9 HD2 0.08 0.27 0.54 -0.04 3.68 4.53 1c3cA1 PRO 9 HD3 0.02 0.08 0.13 -0.04 3.65 3.84 1c3cA1 MET 10 H -0.23 0.33 -0.19 -0.55 8.47 7.84 1c3cA1 MET 10 HA -0.13 0.09 0.24 -0.75 4.52 3.96 1c3cA1 MET 10 HB2 -0.71 0.02 0.07 -0.04 2.15 1.49 1c3cA1 MET 10 HB3 -0.02 0.13 0.16 -0.04 2.03 2.26 1c3cA1 MET 10 HG2 0.17 0.10 -0.13 -0.04 2.63 2.73 1c3cA1 MET 10 HG3 0.29 -0.03 -0.16 -0.04 2.56 2.62 1c3cA1 MET 10 HE3 0.01 0.08 0.03 -0.04 2.10 2.18 1c3cA1 LYS 11 H 0.07 0.41 -0.10 -0.55 8.42 8.26 1c3cA1 LYS 11 HA 0.21 0.13 0.31 -0.75 4.32 4.22 1c3cA1 LYS 11 HB2 0.10 0.03 -0.02 -0.04 1.87 1.94 1c3cA1 LYS 11 HB3 0.13 -0.03 -0.08 -0.04 1.79 1.76 1c3cA1 LYS 11 HG2 0.07 -0.09 -0.30 -0.04 1.46 1.10 1c3cA1 LYS 11 HG3 0.05 0.01 -0.32 -0.04 1.46 1.17 1c3cA1 LYS 11 HD2 0.05 0.01 -0.15 -0.04 1.69 1.56 1c3cA1 LYS 11 HD3 0.08 0.04 -0.35 -0.04 1.68 1.41 1c3cA1 LYS 11 HE2 0.05 0.11 -0.11 -0.04 2.99 3.00 1c3cA1 LYS 11 HE3 0.07 -0.15 -0.12 -0.04 2.99 2.75 1c3cA1 ASP 12 H 0.00 0.08 -0.43 -0.55 8.40 7.50 1c3cA1 ASP 12 HA -0.01 -0.01 0.31 -0.75 4.63 4.18 1c3cA1 ASP 12 HB2 -0.05 0.24 0.07 -0.04 2.71 2.93 1c3cA1 ASP 12 HB3 -0.04 -0.02 0.06 -0.04 2.70 2.66 1c3cA1 LEU 13 H -0.15 0.40 -0.36 -0.55 8.37 7.72 1c3cA1 LEU 13 HA -0.32 0.02 0.45 -0.75 4.35 3.75 1c3cA1 LEU 13 HB2 -0.35 0.01 0.10 -0.04 1.64 1.35 1c3cA1 LEU 13 HB3 -0.90 0.14 0.02 -0.04 1.64 0.85 1c3cA1 LEU 13 HG -1.46 -0.03 -0.09 -0.04 1.64 0.02 1c3cA1 LEU 13 HD13 -0.37 -0.01 0.04 -0.04 0.93 0.55 1c3cA1 LEU 13 HD23 -0.34 0.03 -0.02 -0.04 0.89 0.52 1c3cA1 TRP 14 H 0.03 0.42 -0.27 -0.55 7.97 7.60 1c3cA1 TRP 14 HA -0.04 0.18 0.73 -0.75 4.62 4.74 1c3cA1 TRP 14 HB2 -0.01 0.05 0.11 -0.04 3.23 3.35 1c3cA1 TRP 14 HB3 -0.02 -0.04 0.17 -0.04 3.23 3.30 1c3cA1 TRP 14 HD1 0.01 0.07 -0.01 -0.04 7.22 7.25 1c3cA1 TRP 14 HE1 0.02 -0.03 -0.04 -0.04 10.20 10.11 1c3cA1 TRP 14 HE3 0.00 -0.02 -0.02 -0.04 7.59 7.51 1c3cA1 TRP 14 HZ2 0.01 0.02 -0.14 -0.04 7.44 7.28 1c3cA1 TRP 14 HZ3 0.10 -0.04 -0.06 -0.04 7.13 7.09 1c3cA1 TRP 14 HH2 -0.02 -0.01 -0.13 -0.04 7.19 6.98 1c3cA1 THR 15 H -0.01 0.24 -0.29 -0.55 8.28 7.67 1c3cA1 THR 15 HA 0.04 0.19 0.67 -0.75 4.39 4.54 1c3cA1 THR 15 HB 0.00 -0.12 0.13 -0.04 4.32 4.29 1c3cA1 THR 15 HG23 0.02 0.06 0.00 -0.04 1.22 1.26 1c3cA1 GLU 16 H -0.01 0.19 0.16 -0.55 8.60 8.39 1c3cA1 GLU 16 HA -0.21 0.14 0.50 -0.75 4.29 3.96 1c3cA1 GLU 16 HB2 0.04 -0.04 0.13 -0.04 2.09 2.18 1c3cA1 GLU 16 HB3 0.05 -0.01 0.04 -0.04 1.99 2.03 1c3cA1 GLU 16 HG2 -0.04 0.03 0.09 -0.04 2.34 2.39 1c3cA1 GLU 16 HG3 0.01 0.04 0.06 -0.04 2.34 2.40 1c3cA1 GLU 17 H 0.01 0.11 -0.10 -0.55 8.60 8.08 1c3cA1 GLU 17 HA 0.15 0.02 0.34 -0.75 4.29 4.05 1c3cA1 GLU 17 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 1c3cA1 GLU 17 HB3 0.01 0.02 0.06 -0.04 1.99 2.03 1c3cA1 GLU 17 HG2 0.03 0.05 -0.22 -0.04 2.34 2.16 1c3cA1 GLU 17 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 1c3cA1 ALA 18 H -0.06 0.06 -0.35 -0.55 8.40 7.51 1c3cA1 ALA 18 HA -0.07 0.04 0.38 -0.75 4.34 3.94 1c3cA1 ALA 18 HB3 -0.14 0.09 0.05 -0.04 1.41 1.37 1c3cA1 LYS 19 H -0.23 0.44 -0.24 -0.55 8.42 7.84 1c3cA1 LYS 19 HA -0.32 0.09 0.45 -0.75 4.32 3.78 1c3cA1 LYS 19 HB2 -0.31 0.11 0.07 -0.04 1.87 1.70 1c3cA1 LYS 19 HB3 -0.74 0.06 0.16 -0.04 1.79 1.22 1c3cA1 LYS 19 HG2 -1.76 -0.08 -0.27 -0.04 1.46 -0.69 1c3cA1 LYS 19 HG3 -0.37 0.03 -0.01 -0.04 1.46 1.06 1c3cA1 LYS 19 HD2 -0.42 -0.08 -0.07 -0.04 1.69 1.08 1c3cA1 LYS 19 HD3 -0.22 0.06 -0.04 -0.04 1.68 1.44 1c3cA1 LYS 19 HE2 -0.48 0.03 -0.01 -0.04 2.99 2.49 1c3cA1 LYS 19 HE3 -1.40 0.04 -0.01 -0.04 2.99 1.58 1c3cA1 TYR 20 H -0.41 0.57 -0.06 -0.55 8.29 7.84 1c3cA1 TYR 20 HA -0.81 -0.02 0.46 -0.75 4.56 3.44 1c3cA1 TYR 20 HB2 0.01 0.09 0.10 -0.04 3.06 3.21 1c3cA1 TYR 20 HB3 0.20 -0.03 -0.02 -0.04 2.98 3.09 1c3cA1 TYR 20 HD2 -0.29 -0.02 -0.07 -0.04 7.15 6.73 1c3cA1 TYR 20 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1c3cA1 ARG 21 H 0.01 0.59 -0.20 -0.55 8.46 8.30 1c3cA1 ARG 21 HA 0.14 0.01 0.50 -0.75 4.34 4.24 1c3cA1 ARG 21 HB2 -0.00 0.11 0.14 -0.04 1.90 2.11 1c3cA1 ARG 21 HB3 0.04 -0.01 0.03 -0.04 1.80 1.83 1c3cA1 ARG 21 HG2 0.09 -0.05 0.03 -0.04 1.67 1.70 1c3cA1 ARG 21 HG3 0.07 0.16 0.05 -0.04 1.67 1.91 1c3cA1 ARG 21 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1c3cA1 ARG 21 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.13 1c3cA1 ARG 22 H -0.08 0.55 -0.14 -0.55 8.46 8.23 1c3cA1 ARG 22 HA 0.05 0.05 0.51 -0.75 4.34 4.20 1c3cA1 ARG 22 HB2 -0.04 0.12 0.22 -0.04 1.90 2.15 1c3cA1 ARG 22 HB3 0.08 -0.08 0.07 -0.04 1.80 1.83 1c3cA1 ARG 22 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 1c3cA1 ARG 22 HG3 -0.09 0.15 0.09 -0.04 1.67 1.77 1c3cA1 ARG 22 HD2 -0.04 0.09 0.08 -0.04 3.22 3.31 1c3cA1 ARG 22 HD3 -0.16 -0.01 -0.04 -0.04 3.22 2.97 1c3cA1 TRP 23 H 0.00 0.56 -0.05 -0.55 7.97 7.94 1c3cA1 TRP 23 HA -0.09 0.01 0.44 -0.75 4.62 4.22 1c3cA1 TRP 23 HB2 -0.74 0.12 0.13 -0.04 3.23 2.70 1c3cA1 TRP 23 HB3 -0.69 -0.09 -0.02 -0.04 3.23 2.39 1c3cA1 TRP 23 HD1 -0.11 -0.00 -0.10 -0.04 7.22 6.97 1c3cA1 TRP 23 HE1 -0.08 0.02 -0.05 -0.04 10.20 10.04 1c3cA1 TRP 23 HE3 -1.13 0.03 -0.03 -0.04 7.59 6.41 1c3cA1 TRP 23 HZ2 -0.11 0.02 -0.06 -0.04 7.44 7.25 1c3cA1 TRP 23 HZ3 0.12 0.10 -0.20 -0.04 7.13 7.11 1c3cA1 TRP 23 HH2 -0.04 -0.09 -0.15 -0.04 7.19 6.88 1c3cA1 LEU 24 H 0.27 0.65 -0.18 -0.55 8.37 8.57 1c3cA1 LEU 24 HA 0.58 -0.05 0.48 -0.75 4.35 4.61 1c3cA1 LEU 24 HB2 0.53 -0.03 0.04 -0.04 1.64 2.15 1c3cA1 LEU 24 HB3 0.27 0.15 0.12 -0.04 1.64 2.14 1c3cA1 LEU 24 HG 0.23 0.02 -0.23 -0.04 1.64 1.61 1c3cA1 LEU 24 HD13 0.33 -0.03 -0.04 -0.04 0.93 1.16 1c3cA1 LEU 24 HD23 0.19 0.01 -0.11 -0.04 0.89 0.94 1c3cA1 GLU 25 H 0.17 0.57 -0.15 -0.55 8.60 8.64 1c3cA1 GLU 25 HA 0.12 0.00 0.39 -0.75 4.29 4.05 1c3cA1 GLU 25 HB2 0.09 0.13 0.21 -0.04 2.09 2.49 1c3cA1 GLU 25 HB3 0.08 -0.01 -0.11 -0.04 1.99 1.90 1c3cA1 GLU 25 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 1c3cA1 GLU 25 HG3 0.07 0.11 0.03 -0.04 2.34 2.50 1c3cA1 VAL 26 H 0.14 0.59 -0.14 -0.55 8.24 8.28 1c3cA1 VAL 26 HA 0.08 0.07 0.55 -0.75 4.13 4.08 1c3cA1 VAL 26 HB 0.08 0.08 0.19 -0.04 2.12 2.44 1c3cA1 VAL 26 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.80 1c3cA1 VAL 26 HG23 0.07 0.06 0.01 -0.04 0.95 1.06 1c3cA1 GLU 27 H 0.16 0.61 -0.04 -0.55 8.60 8.78 1c3cA1 GLU 27 HA -0.02 -0.05 0.46 -0.75 4.29 3.92 1c3cA1 GLU 27 HB2 0.26 0.17 0.14 -0.04 2.09 2.62 1c3cA1 GLU 27 HB3 -0.44 -0.10 0.01 -0.04 1.99 1.42 1c3cA1 GLU 27 HG2 0.18 0.20 0.10 -0.04 2.34 2.78 1c3cA1 GLU 27 HG3 0.37 -0.01 -0.04 -0.04 2.34 2.62 1c3cA1 LEU 28 H 0.18 0.74 -0.15 -0.55 8.37 8.59 1c3cA1 LEU 28 HA 0.17 -0.03 0.59 -0.75 4.35 4.32 1c3cA1 LEU 28 HB2 0.13 0.15 0.09 -0.04 1.64 1.97 1c3cA1 LEU 28 HB3 0.09 -0.06 0.00 -0.04 1.64 1.64 1c3cA1 LEU 28 HG 0.25 0.03 -0.01 -0.04 1.64 1.87 1c3cA1 LEU 28 HD13 0.13 0.01 -0.08 -0.04 0.93 0.95 1c3cA1 LEU 28 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.95 1c3cA1 ALA 29 H 0.12 0.59 -0.15 -0.55 8.40 8.41 1c3cA1 ALA 29 HA 0.18 0.03 0.63 -0.75 4.34 4.42 1c3cA1 ALA 29 HB3 0.17 0.07 0.13 -0.04 1.41 1.74 1c3cA1 VAL 30 H 0.09 0.47 -0.20 -0.55 8.24 8.06 1c3cA1 VAL 30 HA 0.03 0.03 0.47 -0.75 4.13 3.91 1c3cA1 VAL 30 HB 0.06 0.12 0.19 -0.04 2.12 2.45 1c3cA1 VAL 30 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 1c3cA1 VAL 30 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1c3cA1 THR 31 H 0.14 0.57 0.02 -0.55 8.28 8.46 1c3cA1 THR 31 HA 0.27 0.08 0.49 -0.75 4.39 4.48 1c3cA1 THR 31 HB 0.14 -0.08 0.00 -0.04 4.32 4.34 1c3cA1 THR 31 HG23 0.23 0.11 0.07 -0.04 1.22 1.59 1c3cA1 ARG 32 H 0.11 0.60 -0.26 -0.55 8.46 8.34 1c3cA1 ARG 32 HA 0.03 -0.09 0.45 -0.75 4.34 3.97 1c3cA1 ARG 32 HB2 -0.07 0.03 0.14 -0.04 1.90 1.97 1c3cA1 ARG 32 HB3 -0.03 0.16 0.17 -0.04 1.80 2.05 1c3cA1 ARG 32 HG2 -0.25 0.00 -0.19 -0.04 1.67 1.19 1c3cA1 ARG 32 HG3 -0.15 -0.11 0.05 -0.04 1.67 1.42 1c3cA1 ARG 32 HD2 -0.34 -0.03 -0.00 -0.04 3.22 2.81 1c3cA1 ARG 32 HD3 -1.07 0.07 0.01 -0.04 3.22 2.18 1c3cA1 ALA 33 H 0.22 0.52 -0.22 -0.55 8.40 8.38 1c3cA1 ALA 33 HA 0.21 0.02 0.42 -0.75 4.34 4.24 1c3cA1 ALA 33 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 1c3cA1 TYR 34 H 0.15 0.66 -0.02 -0.55 8.29 8.53 1c3cA1 TYR 34 HA 0.03 0.01 0.41 -0.75 4.56 4.25 1c3cA1 TYR 34 HB2 0.03 0.11 0.18 -0.04 3.06 3.35 1c3cA1 TYR 34 HB3 -0.01 -0.06 -0.12 -0.04 2.98 2.74 1c3cA1 TYR 34 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.12 1c3cA1 TYR 34 HE2 0.14 -0.02 0.01 -0.04 6.85 6.94 1c3cA1 GLU 35 H 0.12 0.63 -0.24 -0.55 8.60 8.57 1c3cA1 GLU 35 HA -0.01 0.07 0.45 -0.75 4.29 4.05 1c3cA1 GLU 35 HB2 0.00 0.02 0.10 -0.04 2.09 2.18 1c3cA1 GLU 35 HB3 0.02 0.13 0.19 -0.04 1.99 2.29 1c3cA1 GLU 35 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.22 1c3cA1 GLU 35 HG3 -0.06 0.16 -0.12 -0.04 2.34 2.29 1c3cA1 GLU 36 H 0.07 0.63 -0.04 -0.55 8.60 8.71 1c3cA1 GLU 36 HA 0.02 0.00 0.40 -0.75 4.29 3.97 1c3cA1 GLU 36 HB2 0.11 0.06 0.15 -0.04 2.09 2.37 1c3cA1 GLU 36 HB3 0.07 -0.04 0.09 -0.04 1.99 2.07 1c3cA1 GLU 36 HG2 0.02 -0.08 0.04 -0.04 2.34 2.28 1c3cA1 GLU 36 HG3 0.04 0.24 0.11 -0.04 2.34 2.69 1c3cA1 LEU 37 H 0.05 0.40 -0.36 -0.55 8.37 7.92 1c3cA1 LEU 37 HA 0.02 0.09 0.65 -0.75 4.35 4.36 1c3cA1 LEU 37 HB2 0.05 0.17 0.14 -0.04 1.64 1.95 1c3cA1 LEU 37 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 1c3cA1 LEU 37 HG -0.00 -0.07 -0.00 -0.04 1.64 1.52 1c3cA1 LEU 37 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1c3cA1 LEU 37 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1c3cA1 GLY 38 H 0.02 0.47 -0.45 -0.55 8.43 7.93 1c3cA1 GLY 38 HA2 -0.01 0.04 0.32 -0.51 4.01 3.84 1c3cA1 GLY 38 HA3 0.00 -0.01 0.40 -0.51 4.01 3.89 1c3cA1 MET 39 H 0.05 0.59 -0.01 -0.55 8.47 8.55 1c3cA1 MET 39 HA 0.02 0.13 0.37 -0.75 4.52 4.28 1c3cA1 MET 39 HB2 0.23 -0.07 -0.11 -0.04 2.15 2.17 1c3cA1 MET 39 HB3 0.12 -0.04 0.05 -0.04 2.03 2.12 1c3cA1 MET 39 HG2 0.08 0.14 -0.20 -0.04 2.63 2.61 1c3cA1 MET 39 HG3 0.16 0.06 -0.01 -0.04 2.56 2.73 1c3cA1 MET 39 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1c3cA1 ILE 40 H -0.07 0.21 -0.11 -0.55 8.25 7.72 1c3cA1 ILE 40 HA -0.38 0.18 0.42 -0.75 4.18 3.63 1c3cA1 ILE 40 HB -1.06 -0.00 0.09 -0.04 1.89 0.88 1c3cA1 ILE 40 HG12 -0.06 -0.11 -0.30 -0.04 1.49 0.98 1c3cA1 ILE 40 HG13 -0.21 0.04 -0.29 -0.04 1.21 0.71 1c3cA1 ILE 40 HG23 -0.33 0.00 -0.07 -0.04 0.93 0.49 1c3cA1 ILE 40 HD13 -0.09 0.02 0.01 -0.04 0.88 0.78 1c3cA1 PRO 41 HA -0.13 0.06 0.23 -0.51 4.44 4.09 1c3cA1 PRO 41 HB2 -0.15 0.02 -0.03 -0.04 2.28 2.08 1c3cA1 PRO 41 HB3 -0.09 0.04 0.07 -0.04 2.02 2.00 1c3cA1 PRO 41 HG2 -0.19 0.02 0.04 -0.04 2.03 1.86 1c3cA1 PRO 41 HG3 -0.14 0.08 0.03 -0.04 2.03 1.95 1c3cA1 PRO 41 HD2 -1.36 0.06 0.13 -0.04 3.68 2.47 1c3cA1 PRO 41 HD3 -0.77 0.19 0.16 -0.04 3.65 3.20 1c3cA1 LYS 42 H -0.07 0.12 0.18 -0.55 8.42 8.10 1c3cA1 LYS 42 HA -0.05 0.03 0.55 -0.75 4.32 4.10 1c3cA1 GLY 43 H -0.03 0.11 0.19 -0.55 8.43 8.15 1c3cA1 GLY 43 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.81 1c3cA1 GLY 43 HA3 -0.02 0.23 0.61 -0.51 4.01 4.33 1c3cA1 VAL 44 H -0.06 0.49 -0.17 -0.55 8.24 7.95 1c3cA1 VAL 44 HA 0.02 0.07 0.25 -0.75 4.13 3.72 1c3cA1 VAL 44 HB -0.10 0.05 0.06 -0.04 2.12 2.09 1c3cA1 VAL 44 HG13 0.12 -0.00 -0.16 -0.04 0.97 0.88 1c3cA1 VAL 44 HG23 -0.25 0.04 -0.03 -0.04 0.95 0.67 1c3cA1 THR 45 H 0.00 0.11 -0.14 -0.55 8.28 7.70 1c3cA1 THR 45 HA 0.08 0.07 0.24 -0.75 4.39 4.03 1c3cA1 THR 45 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 1c3cA1 THR 45 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 1c3cA1 GLU 46 H 0.01 0.05 -0.26 -0.55 8.60 7.85 1c3cA1 GLU 46 HA 0.01 0.07 0.36 -0.75 4.29 3.97 1c3cA1 GLU 46 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 1c3cA1 GLU 46 HB3 0.00 0.08 0.09 -0.04 1.99 2.12 1c3cA1 ARG 47 H 0.02 0.41 -0.21 -0.55 8.46 8.13 1c3cA1 ARG 47 HA 0.01 0.05 0.43 -0.75 4.34 4.08 1c3cA1 ARG 47 HB2 0.03 0.07 0.12 -0.04 1.90 2.08 1c3cA1 ARG 47 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.74 1c3cA1 ARG 47 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1c3cA1 ARG 47 HG3 0.01 0.18 0.05 -0.04 1.67 1.88 1c3cA1 ARG 47 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 1c3cA1 ARG 47 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1c3cA1 ILE 48 H 0.05 0.59 -0.05 -0.55 8.25 8.30 1c3cA1 ILE 48 HA 0.00 0.04 0.50 -0.75 4.18 3.96 1c3cA1 ILE 48 HB 0.12 0.05 0.12 -0.04 1.89 2.14 1c3cA1 ILE 48 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 1c3cA1 ILE 48 HG13 0.09 0.12 0.05 -0.04 1.21 1.43 1c3cA1 ILE 48 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.82 1c3cA1 ILE 48 HD13 0.27 -0.01 -0.13 -0.04 0.88 0.97 1c3cA1 ARG 49 H 0.05 0.61 -0.10 -0.55 8.46 8.47 1c3cA1 ARG 49 HA 0.06 -0.01 0.37 -0.75 4.34 4.01 1c3cA1 ARG 49 HB2 0.05 -0.02 0.10 -0.04 1.90 1.99 1c3cA1 ARG 49 HB3 0.03 0.11 0.15 -0.04 1.80 2.05 1c3cA1 ARG 49 HG2 0.03 0.03 -0.15 -0.04 1.67 1.53 1c3cA1 ARG 49 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 1c3cA1 ARG 49 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1c3cA1 ARG 49 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1c3cA1 ASN 50 H 0.02 0.38 -0.29 -0.55 8.53 8.10 1c3cA1 ASN 50 HA 0.01 -0.00 0.35 -0.75 4.76 4.37 1c3cA1 ASN 50 HB2 0.01 0.10 0.16 -0.04 2.88 3.10 1c3cA1 ASN 50 HB3 0.00 -0.07 0.00 -0.04 2.79 2.69 1c3cA1 ASN 50 HD21 0.00 -0.09 -0.06 -0.04 7.03 6.85 1c3cA1 ASN 50 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 1c3cA1 ASN 51 H 0.00 0.34 -0.24 -0.55 8.53 8.09 1c3cA1 ASN 51 HA -0.01 0.06 0.56 -0.75 4.76 4.62 1c3cA1 ASN 51 HB2 -0.02 0.01 0.11 -0.04 2.88 2.93 1c3cA1 ASN 51 HB3 -0.04 0.15 -0.01 -0.04 2.79 2.85 1c3cA1 ASN 51 HD21 -0.00 -0.13 -0.02 -0.04 7.03 6.83 1c3cA1 ASN 51 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 1c3cA1 ALA 52 H 0.00 0.58 -0.06 -0.55 8.40 8.37 1c3cA1 ALA 52 HA -0.04 0.00 0.39 -0.75 4.34 3.93 1c3cA1 ALA 52 HB3 -0.00 -0.04 0.03 -0.04 1.41 1.35 1c3cA1 LYS 53 H 0.01 0.21 0.25 -0.55 8.42 8.33 1c3cA1 LYS 53 HA 0.05 0.20 0.88 -0.75 4.32 4.70 1c3cA1 LYS 53 HB2 -0.03 -0.08 -0.05 -0.04 1.87 1.67 1c3cA1 LYS 53 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 1c3cA1 LYS 53 HG2 -0.01 0.30 -0.08 -0.04 1.46 1.62 1c3cA1 LYS 53 HG3 -0.02 -0.07 -0.03 -0.04 1.46 1.30 1c3cA1 LYS 53 HD2 0.00 -0.10 -0.06 -0.04 1.69 1.49 1c3cA1 LYS 53 HD3 0.01 0.14 -0.49 -0.04 1.68 1.30 1c3cA1 LYS 53 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.97 1c3cA1 LYS 53 HE3 -0.01 -0.12 -0.02 -0.04 2.99 2.80 1c3cA1 ILE 54 H 0.07 0.19 0.08 -0.55 8.25 8.04 1c3cA1 ILE 54 HA 0.26 0.08 0.62 -0.75 4.18 4.39 1c3cA1 ILE 54 HB 0.08 0.02 0.15 -0.04 1.89 2.10 1c3cA1 ILE 54 HG12 0.16 0.08 -0.03 -0.04 1.49 1.65 1c3cA1 ILE 54 HG13 0.17 0.02 -0.07 -0.04 1.21 1.29 1c3cA1 ILE 54 HG23 0.19 -0.03 -0.11 -0.04 0.93 0.94 1c3cA1 ILE 54 HD13 0.41 0.01 -0.27 -0.04 0.88 0.99 1c3cA1 ASP 55 H -0.75 0.27 0.03 -0.55 8.40 7.41 1c3cA1 ASP 55 HA -0.24 0.15 0.77 -0.75 4.63 4.56 1c3cA1 ASP 55 HB2 -0.24 0.17 -0.11 -0.04 2.71 2.48 1c3cA1 ASP 55 HB3 -0.58 0.04 0.16 -0.04 2.70 2.27 1c3cA1 VAL 56 H -0.18 0.27 -0.02 -0.55 8.24 7.77 1c3cA1 VAL 56 HA -0.24 0.07 0.31 -0.75 4.13 3.52 1c3cA1 VAL 56 HB -0.02 0.02 0.08 -0.04 2.12 2.16 1c3cA1 VAL 56 HG13 0.16 0.01 -0.11 -0.04 0.97 0.99 1c3cA1 VAL 56 HG23 0.13 0.02 -0.07 -0.04 0.95 1.00 1c3cA1 GLU 57 H -0.13 0.12 -0.12 -0.55 8.60 7.92 1c3cA1 GLU 57 HA -0.04 0.08 0.43 -0.75 4.29 4.01 1c3cA1 LEU 58 H -0.25 0.09 -0.25 -0.55 8.37 7.42 1c3cA1 LEU 58 HA -0.07 0.08 0.53 -0.75 4.35 4.14 1c3cA1 LEU 58 HB2 -0.16 0.01 0.09 -0.04 1.64 1.53 1c3cA1 LEU 58 HB3 -0.42 0.09 0.13 -0.04 1.64 1.40 1c3cA1 LEU 58 HG 0.01 -0.03 -0.26 -0.04 1.64 1.31 1c3cA1 LEU 58 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 1c3cA1 LEU 58 HD23 -0.08 0.03 -0.00 -0.04 0.89 0.79 1c3cA1 PHE 59 H -0.50 0.48 -0.05 -0.55 8.34 7.71 1c3cA1 PHE 59 HA -0.01 0.08 0.34 -0.75 4.62 4.28 1c3cA1 PHE 59 HB2 -0.32 0.04 0.09 -0.04 3.15 2.92 1c3cA1 PHE 59 HB3 -0.02 -0.05 -0.03 -0.04 3.06 2.92 1c3cA1 PHE 59 HD2 -0.85 -0.02 -0.04 -0.04 7.28 6.33 1c3cA1 PHE 59 HE2 -0.14 0.00 -0.08 -0.04 7.38 7.11 1c3cA1 PHE 59 HZ -0.06 0.22 0.03 -0.04 7.32 7.48 1c3cA1 LYS 60 H 0.08 0.62 -0.12 -0.55 8.42 8.45 1c3cA1 LYS 60 HA 0.15 -0.02 0.40 -0.75 4.32 4.10 1c3cA1 LYS 60 HB2 0.04 0.10 0.13 -0.04 1.87 2.11 1c3cA1 LYS 60 HB3 0.06 -0.01 0.00 -0.04 1.79 1.81 1c3cA1 LYS 60 HG2 0.17 0.08 0.06 -0.04 1.46 1.72 1c3cA1 LYS 60 HG3 0.09 -0.04 -0.02 -0.04 1.46 1.44 1c3cA1 LYS 60 HD2 0.09 0.03 -0.01 -0.04 1.69 1.76 1c3cA1 LYS 60 HD3 0.16 -0.03 0.00 -0.04 1.68 1.77 1c3cA1 LYS 60 HE2 0.13 0.00 -0.03 -0.04 2.99 3.05 1c3cA1 LYS 60 HE3 0.35 -0.03 -0.04 -0.04 2.99 3.23 1c3cA1 LYS 61 H 0.03 0.46 -0.25 -0.55 8.42 8.12 1c3cA1 LYS 61 HA 0.03 0.03 0.40 -0.75 4.32 4.02 1c3cA1 ILE 62 H 0.08 0.58 -0.06 -0.55 8.25 8.29 1c3cA1 ILE 62 HA 0.05 0.04 0.54 -0.75 4.18 4.05 1c3cA1 ILE 62 HB 0.14 0.09 0.18 -0.04 1.89 2.25 1c3cA1 ILE 62 HG12 0.05 -0.03 0.03 -0.04 1.49 1.50 1c3cA1 ILE 62 HG13 0.06 0.09 0.09 -0.04 1.21 1.41 1c3cA1 ILE 62 HG23 0.08 -0.02 -0.00 -0.04 0.93 0.94 1c3cA1 ILE 62 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 1c3cA1 GLU 63 H 0.11 0.56 -0.23 -0.55 8.60 8.50 1c3cA1 GLU 63 HA 0.09 -0.12 0.28 -0.75 4.29 3.78 1c3cA1 GLU 63 HB2 0.18 0.05 0.04 -0.04 2.09 2.32 1c3cA1 GLU 63 HB3 0.11 0.17 0.07 -0.04 1.99 2.30 1c3cA1 GLU 63 HG2 0.07 0.03 -0.15 -0.04 2.34 2.25 1c3cA1 GLU 63 HG3 0.12 -0.16 -0.35 -0.04 2.34 1.91 1c3cA1 GLU 64 H 0.05 0.41 -0.32 -0.55 8.60 8.19 1c3cA1 GLU 64 HA 0.01 0.01 0.49 -0.75 4.29 4.05 1c3cA1 LYS 65 H 0.03 0.31 -0.18 -0.55 8.42 8.02 1c3cA1 LYS 65 HA 0.01 0.07 0.60 -0.75 4.32 4.25 1c3cA1 THR 66 H 0.03 0.59 0.10 -0.55 8.28 8.46 1c3cA1 THR 66 HA 0.03 0.04 0.30 -0.75 4.39 4.01 1c3cA1 THR 66 HB 0.06 -0.07 0.07 -0.04 4.32 4.35 1c3cA1 THR 66 HG23 0.17 -0.03 -0.10 -0.04 1.22 1.22 1c3cA1 ASN 67 H -0.03 0.79 -0.15 -0.55 8.53 8.59 1c3cA1 ASN 67 HA -0.07 0.07 0.29 -0.75 4.76 4.30 1c3cA1 HIS 68 H 0.02 0.14 -0.32 -0.55 8.41 7.71 1c3cA1 HIS 68 HA 0.04 0.21 0.91 -0.75 4.63 5.03 1c3cA1 HIS 68 HB2 0.03 -0.07 0.05 -0.04 3.26 3.23 1c3cA1 HIS 68 HB3 0.01 -0.16 0.02 -0.04 3.20 3.03 1c3cA1 HIS 68 HD2 0.00 -0.04 0.05 -0.04 6.97 6.93 1c3cA1 HIS 68 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1c3cA1 ASP 69 H 0.16 0.22 0.10 -0.55 8.40 8.33 1c3cA1 ASP 69 HA 0.26 0.12 0.19 -0.75 4.63 4.45 1c3cA1 ASP 69 HB2 0.52 0.05 -0.00 -0.04 2.71 3.24 1c3cA1 ASP 69 HB3 0.23 0.09 0.04 -0.04 2.70 3.02 1c3cA1 VAL 70 H 0.01 0.09 -0.02 -0.55 8.24 7.76 1c3cA1 VAL 70 HA -0.15 0.14 0.39 -0.75 4.13 3.76 1c3cA1 VAL 70 HB -0.20 -0.05 0.09 -0.04 2.12 1.92 1c3cA1 VAL 70 HG13 -0.32 0.03 -0.06 -0.04 0.97 0.58 1c3cA1 VAL 70 HG23 -0.94 0.02 0.04 -0.04 0.95 0.03 1c3cA1 VAL 71 H 0.03 0.05 -0.23 -0.55 8.24 7.54 1c3cA1 VAL 71 HA -0.05 0.09 0.44 -0.75 4.13 3.85 1c3cA1 VAL 71 HB 0.13 0.08 0.04 -0.04 2.12 2.33 1c3cA1 VAL 71 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 1c3cA1 VAL 71 HG23 -0.06 -0.00 0.02 -0.04 0.95 0.86 1c3cA1 ALA 72 H 0.15 0.44 -0.23 -0.55 8.40 8.21 1c3cA1 ALA 72 HA 0.10 0.05 0.40 -0.75 4.34 4.13 1c3cA1 ALA 72 HB3 0.18 0.03 0.00 -0.04 1.41 1.58 1c3cA1 PHE 73 H 0.32 0.47 -0.09 -0.55 8.34 8.49 1c3cA1 PHE 73 HA -0.63 -0.00 0.61 -0.75 4.62 3.85 1c3cA1 PHE 73 HB2 0.14 -0.03 0.11 -0.04 3.15 3.33 1c3cA1 PHE 73 HB3 0.22 0.10 0.21 -0.04 3.06 3.54 1c3cA1 PHE 73 HD2 -0.53 -0.01 -0.05 -0.04 7.28 6.65 1c3cA1 PHE 73 HE2 0.18 0.03 -0.12 -0.04 7.38 7.43 1c3cA1 PHE 73 HZ 0.32 0.02 -0.19 -0.04 7.32 7.43 1c3cA1 VAL 74 H 0.10 0.62 -0.09 -0.55 8.24 8.32 1c3cA1 VAL 74 HA -0.02 0.01 0.39 -0.75 4.13 3.75 1c3cA1 VAL 74 HB -0.08 0.06 0.13 -0.04 2.12 2.20 1c3cA1 VAL 74 HG13 0.10 0.01 -0.15 -0.04 0.97 0.89 1c3cA1 VAL 74 HG23 -0.32 0.03 -0.01 -0.04 0.95 0.60 1c3cA1 GLU 75 H 0.00 0.59 -0.11 -0.55 8.60 8.54 1c3cA1 GLU 75 HA -0.01 0.05 0.52 -0.75 4.29 4.09 1c3cA1 GLU 75 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 1c3cA1 GLU 75 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 1c3cA1 GLU 75 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 1c3cA1 GLU 75 HG3 0.02 0.24 0.09 -0.04 2.34 2.65 1c3cA1 GLY 76 H 0.00 0.55 -0.16 -0.55 8.43 8.28 1c3cA1 GLY 76 HA2 0.07 0.01 0.36 -0.51 4.01 3.94 1c3cA1 GLY 76 HA3 0.28 -0.01 0.29 -0.51 4.01 4.06 1c3cA1 ILE 77 H -0.30 0.67 -0.03 -0.55 8.25 8.04 1c3cA1 ILE 77 HA -0.15 0.05 0.51 -0.75 4.18 3.85 1c3cA1 ILE 77 HB -0.61 0.07 0.09 -0.04 1.89 1.39 1c3cA1 ILE 77 HG12 -0.96 0.12 0.06 -0.04 1.49 0.67 1c3cA1 ILE 77 HG13 -0.85 -0.06 -0.06 -0.04 1.21 0.20 1c3cA1 ILE 77 HG23 -0.72 -0.02 -0.13 -0.04 0.93 0.02 1c3cA1 ILE 77 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 1c3cA1 GLY 78 H -0.18 0.56 -0.27 -0.55 8.43 7.99 1c3cA1 GLY 78 HA2 -0.18 -0.05 0.31 -0.51 4.01 3.58 1c3cA1 GLY 78 HA3 -0.08 0.09 0.34 -0.51 4.01 3.84 1c3cA1 SER 79 H -0.06 0.42 -0.40 -0.55 8.46 7.88 1c3cA1 SER 79 HA -0.04 -0.01 0.35 -0.75 4.49 4.03 1c3cA1 SER 79 HB2 -0.02 -0.08 0.13 -0.04 3.95 3.93 1c3cA1 SER 79 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 1c3cA1 MET 80 H -0.09 0.59 -0.38 -0.55 8.47 8.04 1c3cA1 MET 80 HA -0.05 0.13 0.96 -0.75 4.52 4.81 1c3cA1 MET 80 HB2 -0.09 0.08 0.05 -0.04 2.15 2.15 1c3cA1 MET 80 HB3 -0.05 0.11 0.13 -0.04 2.03 2.18 1c3cA1 MET 80 HG2 -0.04 -0.05 0.02 -0.04 2.63 2.51 1c3cA1 MET 80 HG3 -0.04 0.12 0.00 -0.04 2.56 2.60 1c3cA1 MET 80 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.96 1c3cA1 ILE 81 H -0.10 0.36 -0.06 -0.55 8.25 7.91 1c3cA1 ILE 81 HA -0.05 0.26 0.88 -0.75 4.18 4.52 1c3cA1 ILE 81 HB -0.07 -0.12 0.00 -0.04 1.89 1.67 1c3cA1 ILE 81 HG12 -0.22 0.18 -0.09 -0.04 1.49 1.32 1c3cA1 ILE 81 HG13 -0.10 -0.00 -0.26 -0.04 1.21 0.80 1c3cA1 ILE 81 HG23 -0.17 0.03 -0.20 -0.04 0.93 0.55 1c3cA1 ILE 81 HD13 -0.32 -0.02 -0.27 -0.04 0.88 0.23 1c3cA1 GLY 82 H -0.05 0.20 -0.10 -0.55 8.43 7.94 1c3cA1 GLY 82 HA2 -0.03 0.08 0.29 -0.51 4.01 3.84 1c3cA1 GLY 82 HA3 -0.02 0.03 0.27 -0.51 4.01 3.78 1c3cA1 GLU 83 H -0.01 0.17 0.20 -0.55 8.60 8.41 1c3cA1 GLU 83 HA -0.05 0.09 0.29 -0.75 4.29 3.87 1c3cA1 GLU 83 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 1c3cA1 GLU 83 HB3 -0.04 0.02 0.13 -0.04 1.99 2.06 1c3cA1 GLU 83 HG2 -0.01 -0.06 0.11 -0.04 2.34 2.33 1c3cA1 GLU 83 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 1c3cA1 ASP 84 H 0.02 0.32 -0.24 -0.55 8.40 7.95 1c3cA1 ASP 84 HA 0.18 0.06 0.56 -0.75 4.63 4.67 1c3cA1 ASP 84 HB2 0.05 0.27 0.02 -0.04 2.71 3.01 1c3cA1 ASP 84 HB3 0.16 -0.06 0.04 -0.04 2.70 2.79 1c3cA1 SER 85 H -0.05 0.52 -0.44 -0.55 8.46 7.95 1c3cA1 SER 85 HA 0.03 0.01 0.38 -0.75 4.49 4.16 1c3cA1 SER 85 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 1c3cA1 SER 85 HB3 -0.06 0.10 0.11 -0.04 3.93 4.05 1c3cA1 ARG 86 H -0.25 0.37 -0.34 -0.55 8.46 7.69 1c3cA1 ARG 86 HA -0.15 0.04 0.28 -0.75 4.34 3.76 1c3cA1 ARG 86 HB2 -1.31 0.03 -0.03 -0.04 1.90 0.55 1c3cA1 ARG 86 HB3 -0.55 -0.02 0.03 -0.04 1.80 1.22 1c3cA1 ARG 86 HG2 -0.20 -0.05 0.04 -0.04 1.67 1.42 1c3cA1 ARG 86 HG3 -0.26 0.09 0.13 -0.04 1.67 1.58 1c3cA1 ARG 86 HD2 -0.34 -0.02 0.02 -0.04 3.22 2.84 1c3cA1 ARG 86 HD3 -0.16 -0.06 0.04 -0.04 3.22 3.00 1c3cA1 PHE 87 H -0.13 0.44 -0.43 -0.55 8.34 7.67 1c3cA1 PHE 87 HA -0.22 0.16 0.78 -0.75 4.62 4.58 1c3cA1 PHE 87 HB2 0.02 0.08 0.01 -0.04 3.15 3.21 1c3cA1 PHE 87 HB3 -0.08 -0.07 0.11 -0.04 3.06 2.98 1c3cA1 PHE 87 HD2 -0.19 0.03 0.01 -0.04 7.28 7.09 1c3cA1 PHE 87 HE2 -0.11 0.01 -0.02 -0.04 7.38 7.22 1c3cA1 PHE 87 HZ -0.07 -0.01 -0.01 -0.04 7.32 7.19 1c3cA1 PHE 88 H 0.25 0.44 -0.26 -0.55 8.34 8.21 1c3cA1 PHE 88 HA 0.17 0.05 0.62 -0.75 4.62 4.70 1c3cA1 PHE 88 HB2 0.09 0.05 -0.04 -0.04 3.15 3.20 1c3cA1 PHE 88 HB3 0.07 0.11 0.09 -0.04 3.06 3.28 1c3cA1 PHE 88 HD2 0.07 0.03 -0.13 -0.04 7.28 7.22 1c3cA1 PHE 88 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 1c3cA1 PHE 88 HZ 0.05 -0.02 -0.08 -0.04 7.32 7.24 1c3cA1 HIS 89 H -0.35 0.13 0.12 -0.55 8.41 7.77 1c3cA1 HIS 89 HA -0.16 -0.04 0.25 -0.75 4.63 3.93 1c3cA1 HIS 89 HB2 -0.22 -0.04 -0.18 -0.04 3.26 2.78 1c3cA1 HIS 89 HB3 0.03 0.20 0.12 -0.04 3.20 3.50 1c3cA1 HIS 89 HD2 -0.01 0.07 0.05 -0.04 6.97 7.02 1c3cA1 HIS 89 HE1 -0.11 -0.07 -0.24 -0.04 7.75 7.28 1c3cA1 TYR 90 H 0.18 0.14 -0.25 -0.55 8.29 7.80 1c3cA1 TYR 90 HA 0.01 0.13 0.16 -0.75 4.56 4.10 1c3cA1 TYR 90 HB2 -0.03 0.06 -0.28 -0.04 3.06 2.77 1c3cA1 TYR 90 HB3 -0.17 -0.04 0.06 -0.04 2.98 2.78 1c3cA1 TYR 90 HD2 -0.16 0.02 -0.04 -0.04 7.15 6.93 1c3cA1 TYR 90 HE2 -0.02 -0.02 0.01 -0.04 6.85 6.77 1c3cA1 GLY 91 H -0.34 0.20 0.20 -0.55 8.43 7.95 1c3cA1 GLY 91 HA2 -0.25 -0.03 0.31 -0.51 4.01 3.53 1c3cA1 GLY 91 HA3 -0.16 0.37 0.44 -0.51 4.01 4.15 1c3cA1 LEU 92 H -0.28 0.26 -0.60 -0.55 8.37 7.21 1c3cA1 LEU 92 HA -0.18 -0.03 0.30 -0.75 4.35 3.70 1c3cA1 LEU 92 HB2 -1.27 0.06 -0.16 -0.04 1.64 0.23 1c3cA1 LEU 92 HB3 -0.40 -0.01 -0.07 -0.04 1.64 1.11 1c3cA1 LEU 92 HG -0.24 0.00 -0.43 -0.04 1.64 0.94 1c3cA1 LEU 92 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.62 1c3cA1 LEU 92 HD23 -0.07 -0.00 -0.25 -0.04 0.89 0.53 1c3cA1 THR 93 H -0.13 0.02 0.15 -0.55 8.28 7.77 1c3cA1 THR 93 HA -0.04 0.26 0.79 -0.75 4.39 4.65 1c3cA1 THR 93 HB -0.07 -0.04 -0.10 -0.04 4.32 4.07 1c3cA1 THR 93 HG23 -0.07 -0.03 -0.13 -0.04 1.22 0.95 1c3cA1 SER 94 H -0.03 0.22 0.13 -0.55 8.46 8.24 1c3cA1 SER 94 HA -0.00 0.11 0.24 -0.75 4.49 4.08 1c3cA1 SER 94 HB2 -0.07 0.05 0.13 -0.04 3.95 4.02 1c3cA1 SER 94 HB3 -0.15 -0.04 0.06 -0.04 3.93 3.76 1c3cA1 SER 95 H -0.05 0.16 -0.16 -0.55 8.46 7.86 1c3cA1 SER 95 HA -0.07 -0.03 0.49 -0.75 4.49 4.13 1c3cA1 SER 95 HB2 -0.02 0.25 0.07 -0.04 3.95 4.20 1c3cA1 SER 95 HB3 -0.00 0.01 0.12 -0.04 3.93 4.01 1c3cA1 ASP 96 H -0.07 0.16 -0.30 -0.55 8.40 7.65 1c3cA1 ASP 96 HA -0.04 0.16 0.60 -0.75 4.63 4.59 1c3cA1 ASP 96 HB2 -0.10 0.15 0.12 -0.04 2.71 2.84 1c3cA1 ASP 96 HB3 -0.07 0.10 0.02 -0.04 2.70 2.71 1c3cA1 VAL 97 H -0.11 0.28 -0.12 -0.55 8.24 7.74 1c3cA1 VAL 97 HA -0.09 0.13 0.65 -0.75 4.13 4.06 1c3cA1 VAL 97 HB -0.37 0.08 0.20 -0.04 2.12 1.99 1c3cA1 VAL 97 HG13 -0.62 0.01 -0.05 -0.04 0.97 0.27 1c3cA1 VAL 97 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 1c3cA1 LEU 98 H -0.25 0.47 0.15 -0.55 8.37 8.20 1c3cA1 LEU 98 HA -0.13 0.05 0.28 -0.75 4.35 3.79 1c3cA1 LEU 98 HB2 -0.05 -0.05 0.14 -0.04 1.64 1.63 1c3cA1 LEU 98 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 1c3cA1 LEU 98 HG -0.41 0.07 0.04 -0.04 1.64 1.29 1c3cA1 LEU 98 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.69 1c3cA1 LEU 98 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1c3cA1 ASP 99 H -0.01 0.56 -0.07 -0.55 8.40 8.34 1c3cA1 ASP 99 HA 0.12 0.06 0.37 -0.75 4.63 4.43 1c3cA1 ASP 99 HB2 0.03 0.22 0.19 -0.04 2.71 3.10 1c3cA1 ASP 99 HB3 0.09 0.04 0.05 -0.04 2.70 2.85 1c3cA1 THR 100 H 0.02 0.34 -0.16 -0.55 8.28 7.94 1c3cA1 THR 100 HA 0.04 0.07 0.60 -0.75 4.39 4.34 1c3cA1 THR 100 HB 0.01 0.11 0.23 -0.04 4.32 4.63 1c3cA1 THR 100 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.14 1c3cA1 ALA 101 H 0.07 0.59 -0.17 -0.55 8.40 8.34 1c3cA1 ALA 101 HA 0.09 0.05 0.44 -0.75 4.34 4.17 1c3cA1 ALA 101 HB3 0.30 0.00 0.01 -0.04 1.41 1.69 1c3cA1 ASN 102 H 0.16 0.50 -0.10 -0.55 8.53 8.53 1c3cA1 ASN 102 HA 0.16 0.01 0.61 -0.75 4.76 4.79 1c3cA1 ASN 102 HB2 0.24 0.06 0.20 -0.04 2.88 3.34 1c3cA1 ASN 102 HB3 0.24 -0.02 0.04 -0.04 2.79 3.00 1c3cA1 ASN 102 HD21 0.30 -0.07 -0.03 -0.04 7.03 7.20 1c3cA1 ASN 102 HD22 0.32 -0.02 -0.02 -0.04 7.74 7.97 1c3cA1 SER 103 H 0.07 0.52 -0.16 -0.55 8.46 8.34 1c3cA1 SER 103 HA -0.06 0.02 0.63 -0.75 4.49 4.32 1c3cA1 SER 103 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 1c3cA1 SER 103 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 1c3cA1 LEU 104 H 0.01 0.59 -0.01 -0.55 8.37 8.41 1c3cA1 LEU 104 HA -0.03 0.07 0.47 -0.75 4.35 4.11 1c3cA1 LEU 104 HB2 -0.00 0.11 0.20 -0.04 1.64 1.91 1c3cA1 LEU 104 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.51 1c3cA1 LEU 104 HG 0.02 0.13 0.06 -0.04 1.64 1.81 1c3cA1 LEU 104 HD13 0.04 -0.04 -0.00 -0.04 0.93 0.88 1c3cA1 LEU 104 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1c3cA1 ALA 105 H -0.05 0.53 -0.20 -0.55 8.40 8.13 1c3cA1 ALA 105 HA -0.27 -0.01 0.45 -0.75 4.34 3.75 1c3cA1 ALA 105 HB3 -0.34 0.01 0.08 -0.04 1.41 1.13 1c3cA1 LEU 106 H -0.08 0.78 0.02 -0.55 8.37 8.54 1c3cA1 LEU 106 HA 0.02 -0.04 0.54 -0.75 4.35 4.13 1c3cA1 LEU 106 HB2 -0.33 0.16 0.17 -0.04 1.64 1.60 1c3cA1 LEU 106 HB3 -0.90 -0.06 0.04 -0.04 1.64 0.69 1c3cA1 LEU 106 HG -0.29 0.12 0.09 -0.04 1.64 1.52 1c3cA1 LEU 106 HD13 -0.92 -0.02 -0.01 -0.04 0.93 -0.06 1c3cA1 LEU 106 HD23 -0.33 -0.03 -0.01 -0.04 0.89 0.48 1c3cA1 VAL 107 H -0.06 0.75 -0.13 -0.55 8.24 8.25 1c3cA1 VAL 107 HA 0.06 0.01 0.60 -0.75 4.13 4.05 1c3cA1 VAL 107 HB -0.03 0.11 0.15 -0.04 2.12 2.31 1c3cA1 VAL 107 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1c3cA1 VAL 107 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.89 1c3cA1 GLU 108 H -0.05 0.67 -0.06 -0.55 8.60 8.62 1c3cA1 GLU 108 HA -0.03 0.00 0.46 -0.75 4.29 3.97 1c3cA1 GLU 108 HB2 -0.08 0.07 0.14 -0.04 2.09 2.18 1c3cA1 GLU 108 HB3 -0.14 0.08 0.19 -0.04 1.99 2.07 1c3cA1 GLU 108 HG2 -0.12 -0.01 -0.01 -0.04 2.34 2.16 1c3cA1 GLU 108 HG3 -0.11 -0.06 -0.17 -0.04 2.34 1.95 1c3cA1 ALA 109 H -0.01 0.78 -0.03 -0.55 8.40 8.59 1c3cA1 ALA 109 HA 0.02 -0.04 0.45 -0.75 4.34 4.01 1c3cA1 ALA 109 HB3 0.26 0.01 0.08 -0.04 1.41 1.72 1c3cA1 GLY 110 H 0.17 0.60 -0.28 -0.55 8.43 8.38 1c3cA1 GLY 110 HA2 0.11 -0.05 0.47 -0.51 4.01 4.04 1c3cA1 GLY 110 HA3 0.18 0.14 0.31 -0.51 4.01 4.13 1c3cA1 LYS 111 H 0.05 0.63 -0.10 -0.55 8.42 8.44 1c3cA1 LYS 111 HA 0.04 0.00 0.54 -0.75 4.32 4.15 1c3cA1 LYS 111 HB2 0.01 0.13 0.17 -0.04 1.87 2.13 1c3cA1 LYS 111 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 1c3cA1 LYS 111 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 1c3cA1 LYS 111 HG3 0.03 0.19 0.07 -0.04 1.46 1.71 1c3cA1 LYS 111 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1c3cA1 LYS 111 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 1c3cA1 LYS 111 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1c3cA1 LYS 111 HE3 0.01 0.05 -0.05 -0.04 2.99 2.95 1c3cA1 ILE 112 H 0.01 0.55 -0.14 -0.55 8.25 8.11 1c3cA1 ILE 112 HA 0.01 0.01 0.51 -0.75 4.18 3.95 1c3cA1 ILE 112 HB -0.07 0.13 0.19 -0.04 1.89 2.10 1c3cA1 ILE 112 HG12 -0.08 -0.06 0.02 -0.04 1.49 1.32 1c3cA1 ILE 112 HG13 -0.05 0.13 0.06 -0.04 1.21 1.30 1c3cA1 ILE 112 HG23 -0.33 -0.04 -0.11 -0.04 0.93 0.41 1c3cA1 ILE 112 HD13 -0.14 -0.04 -0.15 -0.04 0.88 0.51 1c3cA1 LEU 113 H 0.07 0.74 -0.04 -0.55 8.37 8.59 1c3cA1 LEU 113 HA 0.20 -0.03 0.48 -0.75 4.35 4.24 1c3cA1 LEU 113 HB2 0.08 0.20 0.27 -0.04 1.64 2.15 1c3cA1 LEU 113 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.59 1c3cA1 LEU 113 HG 0.08 -0.05 -0.01 -0.04 1.64 1.62 1c3cA1 LEU 113 HD13 0.21 -0.01 -0.03 -0.04 0.93 1.06 1c3cA1 LEU 113 HD23 0.08 0.00 -0.08 -0.04 0.89 0.85 1c3cA1 LEU 114 H 0.06 0.63 -0.19 -0.55 8.37 8.33 1c3cA1 LEU 114 HA 0.05 -0.02 0.40 -0.75 4.35 4.02 1c3cA1 LEU 114 HB2 0.04 0.08 0.08 -0.04 1.64 1.79 1c3cA1 LEU 114 HB3 0.04 0.08 0.20 -0.04 1.64 1.92 1c3cA1 LEU 114 HG 0.03 -0.04 -0.16 -0.04 1.64 1.43 1c3cA1 LEU 114 HD13 0.02 -0.03 0.06 -0.04 0.93 0.94 1c3cA1 LEU 114 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1c3cA1 GLU 115 H 0.06 0.63 -0.09 -0.55 8.60 8.65 1c3cA1 GLU 115 HA 0.05 0.00 0.49 -0.75 4.29 4.08 1c3cA1 SER 116 H 0.13 0.57 -0.13 -0.55 8.46 8.48 1c3cA1 SER 116 HA 0.09 0.01 0.55 -0.75 4.49 4.39 1c3cA1 SER 116 HB2 0.01 -0.07 0.04 -0.04 3.95 3.88 1c3cA1 SER 116 HB3 0.24 0.02 0.12 -0.04 3.93 4.28 1c3cA1 LEU 117 H 0.09 0.60 -0.16 -0.55 8.37 8.36 1c3cA1 LEU 117 HA 0.18 -0.01 0.54 -0.75 4.35 4.31 1c3cA1 LEU 117 HB2 0.08 0.07 0.10 -0.04 1.64 1.85 1c3cA1 LEU 117 HB3 0.06 0.09 0.16 -0.04 1.64 1.91 1c3cA1 LEU 117 HG 0.06 -0.01 -0.11 -0.04 1.64 1.54 1c3cA1 LEU 117 HD13 0.17 -0.02 0.04 -0.04 0.93 1.08 1c3cA1 LEU 117 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 1c3cA1 LYS 118 H 0.07 0.72 0.01 -0.55 8.42 8.67 1c3cA1 LYS 118 HA 0.05 0.01 0.58 -0.75 4.32 4.20 1c3cA1 LYS 118 HB2 0.05 0.12 0.18 -0.04 1.87 2.18 1c3cA1 LYS 118 HB3 0.04 -0.05 0.02 -0.04 1.79 1.76 1c3cA1 LYS 118 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 1c3cA1 LYS 118 HG3 0.03 0.15 0.11 -0.04 1.46 1.71 1c3cA1 LYS 118 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1c3cA1 LYS 118 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 1c3cA1 LYS 118 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1c3cA1 LYS 118 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1c3cA1 GLU 119 H 0.09 0.51 -0.21 -0.55 8.60 8.45 1c3cA1 GLU 119 HA 0.10 0.01 0.53 -0.75 4.29 4.17 1c3cA1 GLU 119 HB2 0.09 0.14 0.14 -0.04 2.09 2.42 1c3cA1 GLU 119 HB3 0.09 -0.06 -0.00 -0.04 1.99 1.98 1c3cA1 GLU 119 HG2 0.07 -0.06 0.05 -0.04 2.34 2.35 1c3cA1 GLU 119 HG3 0.07 0.23 0.12 -0.04 2.34 2.71 1c3cA1 PHE 120 H 0.23 0.56 -0.11 -0.55 8.34 8.46 1c3cA1 PHE 120 HA 0.05 0.01 0.59 -0.75 4.62 4.52 1c3cA1 PHE 120 HB2 0.01 0.09 0.16 -0.04 3.15 3.37 1c3cA1 PHE 120 HB3 0.02 0.12 0.18 -0.04 3.06 3.34 1c3cA1 PHE 120 HD2 0.02 -0.01 0.06 -0.04 7.28 7.31 1c3cA1 PHE 120 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.27 1c3cA1 PHE 120 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.11 1c3cA1 CYS 121 H 0.10 0.66 -0.07 -0.55 8.50 8.64 1c3cA1 CYS 121 HA 0.01 -0.04 0.47 -0.75 4.58 4.26 1c3cA1 CYS 121 HB2 0.05 0.20 0.21 -0.04 2.97 3.39 1c3cA1 CYS 121 HB3 0.08 -0.05 -0.01 -0.04 2.97 2.95 1c3cA1 ASP 122 H 0.13 0.52 -0.20 -0.55 8.40 8.30 1c3cA1 ASP 122 HA 0.18 -0.01 0.44 -0.75 4.63 4.49 1c3cA1 ASP 122 HB2 0.12 0.16 0.19 -0.04 2.71 3.14 1c3cA1 ASP 122 HB3 0.12 -0.06 0.03 -0.04 2.70 2.74 1c3cA1 VAL 123 H 0.16 0.53 -0.14 -0.55 8.24 8.23 1c3cA1 VAL 123 HA 0.12 0.00 0.50 -0.75 4.13 4.00 1c3cA1 VAL 123 HB 0.25 0.13 0.24 -0.04 2.12 2.70 1c3cA1 VAL 123 HG13 0.19 0.01 -0.12 -0.04 0.97 1.01 1c3cA1 VAL 123 HG23 0.13 0.02 0.06 -0.04 0.95 1.12 1c3cA1 LEU 124 H 0.08 0.64 -0.06 -0.55 8.37 8.49 1c3cA1 LEU 124 HA 0.10 -0.00 0.48 -0.75 4.35 4.17 1c3cA1 LEU 124 HB2 0.14 0.11 0.18 -0.04 1.64 2.02 1c3cA1 LEU 124 HB3 0.12 -0.08 0.01 -0.04 1.64 1.66 1c3cA1 LEU 124 HG -0.36 0.10 0.03 -0.04 1.64 1.36 1c3cA1 LEU 124 HD13 -0.79 -0.02 -0.22 -0.04 0.93 -0.15 1c3cA1 LEU 124 HD23 0.21 -0.02 -0.03 -0.04 0.89 1.01 1c3cA1 TRP 125 H 0.26 0.73 -0.11 -0.55 7.97 8.30 1c3cA1 TRP 125 HA -0.47 -0.02 0.42 -0.75 4.62 3.81 1c3cA1 TRP 125 HB2 -0.48 0.04 0.11 -0.04 3.23 2.86 1c3cA1 TRP 125 HB3 -0.11 0.13 0.16 -0.04 3.23 3.37 1c3cA1 TRP 125 HD1 -0.06 0.02 -0.10 -0.04 7.22 7.04 1c3cA1 TRP 125 HE1 -0.04 -0.04 -0.05 -0.04 10.20 10.04 1c3cA1 TRP 125 HE3 -1.32 -0.02 0.00 -0.04 7.59 6.21 1c3cA1 TRP 125 HZ2 0.02 -0.05 -0.07 -0.04 7.44 7.31 1c3cA1 TRP 125 HZ3 -0.43 -0.00 -0.02 -0.04 7.13 6.63 1c3cA1 TRP 125 HH2 0.14 0.08 -0.11 -0.04 7.19 7.26 1c3cA1 GLU 126 H 0.12 0.59 -0.11 -0.55 8.60 8.67 1c3cA1 GLU 126 HA -0.16 -0.02 0.45 -0.75 4.29 3.81 1c3cA1 GLU 126 HB2 0.07 0.05 0.15 -0.04 2.09 2.33 1c3cA1 GLU 126 HB3 0.04 0.15 0.17 -0.04 1.99 2.31 1c3cA1 GLU 126 HG2 -0.04 -0.02 -0.11 -0.04 2.34 2.13 1c3cA1 GLU 126 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.27 1c3cA1 VAL 127 H 0.01 0.60 -0.15 -0.55 8.24 8.15 1c3cA1 VAL 127 HA 0.01 0.02 0.42 -0.75 4.13 3.82 1c3cA1 VAL 127 HB 0.09 0.05 0.14 -0.04 2.12 2.36 1c3cA1 VAL 127 HG13 0.27 -0.03 -0.09 -0.04 0.97 1.08 1c3cA1 VAL 127 HG23 0.15 0.06 -0.01 -0.04 0.95 1.10 1c3cA1 ALA 128 H -0.14 0.73 -0.08 -0.55 8.40 8.37 1c3cA1 ALA 128 HA -0.15 -0.07 0.34 -0.75 4.34 3.71 1c3cA1 ALA 128 HB3 -0.23 0.02 0.01 -0.04 1.41 1.16 1c3cA1 ASN 129 H -0.46 0.67 -0.19 -0.55 8.53 8.01 1c3cA1 ASN 129 HA -0.57 -0.03 0.57 -0.75 4.76 3.98 1c3cA1 ASN 129 HB2 -0.57 0.17 0.14 -0.04 2.88 2.57 1c3cA1 ASN 129 HB3 -0.44 -0.07 -0.03 -0.04 2.79 2.22 1c3cA1 ASN 129 HD21 -3.15 -0.06 -0.02 -0.04 7.03 3.76 1c3cA1 ASN 129 HD22 -1.79 0.57 0.11 -0.04 7.74 6.59 1c3cA1 ARG 130 H -0.29 0.62 -0.10 -0.55 8.46 8.14 1c3cA1 ARG 130 HA -0.34 -0.02 0.57 -0.75 4.34 3.80 1c3cA1 ARG 130 HB2 -0.29 0.07 0.14 -0.04 1.90 1.78 1c3cA1 ARG 130 HB3 -0.52 0.12 0.14 -0.04 1.80 1.50 1c3cA1 ARG 130 HG2 -1.31 -0.05 -0.20 -0.04 1.67 0.07 1c3cA1 ARG 130 HG3 -0.41 -0.06 0.08 -0.04 1.67 1.23 1c3cA1 ARG 130 HD2 -0.24 0.05 0.00 -0.04 3.22 3.00 1c3cA1 ARG 130 HD3 -0.20 -0.05 0.01 -0.04 3.22 2.94 1c3cA1 TYR 131 H -0.16 0.53 -0.25 -0.55 8.29 7.86 1c3cA1 TYR 131 HA -0.03 0.14 0.82 -0.75 4.56 4.74 1c3cA1 TYR 131 HB2 0.06 0.09 -0.00 -0.04 3.06 3.17 1c3cA1 TYR 131 HB3 0.21 -0.17 0.15 -0.04 2.98 3.14 1c3cA1 TYR 131 HD2 0.07 0.05 -0.00 -0.04 7.15 7.23 1c3cA1 TYR 131 HE2 0.06 0.03 -0.01 -0.04 6.85 6.88 1c3cA1 LYS 132 H -0.31 0.51 -0.40 -0.55 8.42 7.67 1c3cA1 LYS 132 HA -0.33 0.01 0.23 -0.75 4.32 3.48 1c3cA1 LYS 132 HB2 -0.77 0.16 0.22 -0.04 1.87 1.44 1c3cA1 LYS 132 HB3 -0.74 -0.04 0.10 -0.04 1.79 1.07 1c3cA1 LYS 132 HG2 -1.24 -0.07 -0.25 -0.04 1.46 -0.14 1c3cA1 LYS 132 HG3 -1.75 -0.03 -0.02 -0.04 1.46 -0.37 1c3cA1 LYS 132 HD2 -0.97 0.06 0.02 -0.04 1.69 0.76 1c3cA1 LYS 132 HD3 -0.77 0.00 -0.02 -0.04 1.68 0.85 1c3cA1 LYS 132 HE2 -0.36 -0.06 -0.07 -0.04 2.99 2.46 1c3cA1 LYS 132 HE3 -0.92 -0.02 -0.07 -0.04 2.99 1.94 1c3cA1 HIS 133 H -0.14 0.15 -0.26 -0.55 8.41 7.61 1c3cA1 HIS 133 HA -0.02 0.18 0.86 -0.75 4.63 4.90 1c3cA1 HIS 133 HB2 -0.05 0.03 0.01 -0.04 3.26 3.22 1c3cA1 HIS 133 HB3 -0.02 -0.01 0.14 -0.04 3.20 3.27 1c3cA1 HIS 133 HD2 -0.05 0.05 -0.05 -0.04 6.97 6.88 1c3cA1 HIS 133 HE1 -0.12 0.01 -0.05 -0.04 7.75 7.56 1c3cA1 THR 134 H 0.09 0.39 -0.26 -0.55 8.28 7.95 1c3cA1 THR 134 HA 0.10 0.13 0.60 -0.75 4.39 4.47 1c3cA1 THR 134 HB 0.23 -0.11 0.23 -0.04 4.32 4.64 1c3cA1 THR 134 HG23 0.06 0.03 -0.09 -0.04 1.22 1.18 1c3cA1 PRO 135 HA 0.07 0.22 0.47 -0.51 4.44 4.69 1c3cA1 PRO 135 HB2 0.05 -0.00 0.01 -0.04 2.28 2.30 1c3cA1 PRO 135 HB3 0.07 0.00 0.10 -0.04 2.02 2.16 1c3cA1 PRO 135 HG2 0.06 -0.02 0.13 -0.04 2.03 2.16 1c3cA1 PRO 135 HG3 0.07 0.04 0.11 -0.04 2.03 2.21 1c3cA1 PRO 135 HD2 0.06 0.03 0.27 -0.04 3.68 4.00 1c3cA1 PRO 135 HD3 0.08 0.43 0.47 -0.04 3.65 4.58 1c3cA1 THR 136 H 0.03 0.69 0.37 -0.55 8.28 8.82 1c3cA1 THR 136 HA -0.03 0.21 0.44 -0.75 4.39 4.26 1c3cA1 THR 136 HB 0.04 0.04 -0.27 -0.04 4.32 4.08 1c3cA1 THR 136 HG23 0.08 -0.02 -0.50 -0.04 1.22 0.74 1c3cA1 ILE 137 H -0.11 0.22 0.07 -0.55 8.25 7.88 1c3cA1 ILE 137 HA -0.16 0.06 0.71 -0.75 4.18 4.03 1c3cA1 ILE 137 HB -0.29 -0.01 -0.05 -0.04 1.89 1.49 1c3cA1 ILE 137 HG12 -0.71 -0.02 -0.07 -0.04 1.49 0.65 1c3cA1 ILE 137 HG13 -0.30 0.22 -0.18 -0.04 1.21 0.90 1c3cA1 ILE 137 HG23 -0.59 0.01 -0.08 -0.04 0.93 0.23 1c3cA1 ILE 137 HD13 -0.23 0.00 -0.27 -0.04 0.88 0.34 1c3cA1 GLY 138 H -0.11 0.51 0.26 -0.55 8.43 8.54 1c3cA1 GLY 138 HA2 -0.04 0.05 0.59 -0.51 4.01 4.10 1c3cA1 GLY 138 HA3 -0.05 0.07 0.34 -0.51 4.01 3.86 1c3cA1 ARG 139 H -0.03 0.22 0.11 -0.55 8.46 8.20 1c3cA1 ARG 139 HA 0.00 0.31 0.85 -0.75 4.34 4.74 1c3cA1 ARG 139 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.82 1c3cA1 ARG 139 HB3 0.01 -0.09 -0.29 -0.04 1.80 1.39 1c3cA1 ARG 139 HG2 0.08 0.01 -0.41 -0.04 1.67 1.30 1c3cA1 ARG 139 HG3 -0.06 0.11 -0.61 -0.04 1.67 1.07 1c3cA1 ARG 139 HD2 0.00 -0.03 -0.12 -0.04 3.22 3.04 1c3cA1 ARG 139 HD3 0.02 -0.01 -0.19 -0.04 3.22 3.00 1c3cA1 THR 140 H -0.00 0.71 0.17 -0.55 8.28 8.60 1c3cA1 THR 140 HA -0.16 0.16 0.88 -0.75 4.39 4.52 1c3cA1 THR 140 HB -0.35 0.00 0.04 -0.04 4.32 3.96 1c3cA1 THR 140 HG23 -0.06 -0.00 -0.16 -0.04 1.22 0.96 1c3cA1 HIS 141 H -0.31 0.19 0.11 -0.55 8.41 7.85 1c3cA1 HIS 141 HA -0.00 0.04 0.33 -0.75 4.63 4.24 1c3cA1 HIS 141 HB2 -0.00 0.18 0.19 -0.04 3.26 3.59 1c3cA1 HIS 141 HB3 -0.00 0.00 0.18 -0.04 3.20 3.34 1c3cA1 HIS 141 HD2 -0.00 0.09 -0.21 -0.04 6.97 6.80 1c3cA1 HIS 141 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1c3cA1 GLY 142 H -0.03 0.03 -0.50 -0.55 8.43 7.39 1c3cA1 GLY 142 HA2 -0.05 0.00 0.12 -0.51 4.01 3.57 1c3cA1 GLY 142 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 1c3cA1 VAL 143 H 0.06 0.38 -0.50 -0.55 8.24 7.63 1c3cA1 VAL 143 HA 0.05 0.13 0.75 -0.75 4.13 4.31 1c3cA1 VAL 143 HB 0.08 0.12 0.05 -0.04 2.12 2.33 1c3cA1 VAL 143 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 1c3cA1 VAL 143 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 1c3cA1 HIS 144 H 0.10 0.12 0.11 -0.55 8.41 8.19 1c3cA1 HIS 144 HA -0.03 0.10 0.40 -0.75 4.63 4.35 1c3cA1 HIS 144 HB2 -0.00 -0.05 0.14 -0.04 3.26 3.31 1c3cA1 HIS 144 HB3 -0.06 0.03 -0.03 -0.04 3.20 3.10 1c3cA1 HIS 144 HD2 -0.02 -0.08 0.04 -0.04 6.97 6.86 1c3cA1 HIS 144 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.69 1c3cA1 ALA 145 H -0.04 0.61 0.19 -0.55 8.40 8.61 1c3cA1 ALA 145 HA -0.01 0.15 0.85 -0.75 4.34 4.57 1c3cA1 ALA 145 HB3 -0.02 -0.04 0.00 -0.04 1.41 1.31 1c3cA1 GLU 146 H -0.09 0.18 0.22 -0.55 8.60 8.36 1c3cA1 GLU 146 HA -0.36 0.29 1.00 -0.75 4.29 4.46 1c3cA1 GLU 146 HB2 -0.04 -0.06 0.06 -0.04 2.09 2.02 1c3cA1 GLU 146 HB3 -0.34 0.10 0.11 -0.04 1.99 1.82 1c3cA1 GLU 146 HG2 -0.08 0.13 0.01 -0.04 2.34 2.36 1c3cA1 GLU 146 HG3 -0.02 -0.11 -0.25 -0.04 2.34 1.92 1c3cA1 PRO 147 HA -0.15 0.13 0.77 -0.51 4.44 4.68 1c3cA1 PRO 147 HB2 -0.05 -0.01 0.03 -0.04 2.28 2.21 1c3cA1 PRO 147 HB3 -0.05 0.05 0.13 -0.04 2.02 2.10 1c3cA1 PRO 147 HG2 -0.35 0.02 0.05 -0.04 2.03 1.71 1c3cA1 PRO 147 HG3 -0.36 0.04 0.06 -0.04 2.03 1.73 1c3cA1 PRO 147 HD2 -1.80 0.10 0.23 -0.04 3.68 2.16 1c3cA1 PRO 147 HD3 -0.77 0.19 0.23 -0.04 3.65 3.27 1c3cA1 THR 148 H -0.02 0.77 0.42 -0.55 8.28 8.91 1c3cA1 THR 148 HA 0.08 0.14 0.43 -0.75 4.39 4.29 1c3cA1 THR 148 HB 0.02 0.10 -0.15 -0.04 4.32 4.25 1c3cA1 THR 148 HG23 -0.00 0.00 -0.21 -0.04 1.22 0.97 1c3cA1 SER 149 H 0.05 0.13 0.16 -0.55 8.46 8.26 1c3cA1 SER 149 HA 0.08 0.40 0.94 -0.75 4.49 5.17 1c3cA1 SER 149 HB2 0.10 0.08 -0.03 -0.04 3.95 4.06 1c3cA1 SER 149 HB3 0.09 -0.06 0.13 -0.04 3.93 4.05 1c3cA1 PHE 150 H 0.18 0.81 0.20 -0.55 8.34 8.98 1c3cA1 PHE 150 HA -0.11 0.02 0.39 -0.75 4.62 4.16 1c3cA1 PHE 150 HB2 -0.08 0.05 -0.01 -0.04 3.15 3.07 1c3cA1 PHE 150 HB3 -0.06 0.04 0.10 -0.04 3.06 3.11 1c3cA1 PHE 150 HD2 -0.23 0.00 -0.07 -0.04 7.28 6.94 1c3cA1 PHE 150 HE2 -0.19 0.04 -0.09 -0.04 7.38 7.09 1c3cA1 PHE 150 HZ -0.02 0.03 -0.09 -0.04 7.32 7.20 1c3cA1 GLY 151 H 0.07 0.44 -0.06 -0.55 8.43 8.33 1c3cA1 GLY 151 HA2 -0.17 0.04 0.40 -0.51 4.01 3.78 1c3cA1 GLY 151 HA3 0.02 0.19 -0.01 -0.51 4.01 3.69 1c3cA1 LEU 152 H 0.00 0.16 -0.29 -0.55 8.37 7.70 1c3cA1 LEU 152 HA -0.16 0.08 0.50 -0.75 4.35 4.02 1c3cA1 LEU 152 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 1c3cA1 LEU 152 HB3 -0.06 -0.00 -0.07 -0.04 1.64 1.47 1c3cA1 LEU 152 HG 0.15 0.02 0.09 -0.04 1.64 1.86 1c3cA1 LEU 152 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 1c3cA1 LEU 152 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1c3cA1 LYS 153 H -0.29 0.34 -0.22 -0.55 8.42 7.70 1c3cA1 LYS 153 HA -0.32 0.03 0.45 -0.75 4.32 3.73 1c3cA1 LYS 153 HB2 -0.22 -0.01 0.08 -0.04 1.87 1.68 1c3cA1 LYS 153 HB3 -0.72 0.20 0.17 -0.04 1.79 1.39 1c3cA1 LYS 153 HG2 -0.81 -0.01 -0.23 -0.04 1.46 0.37 1c3cA1 LYS 153 HG3 -0.16 -0.04 0.01 -0.04 1.46 1.23 1c3cA1 LYS 153 HD2 0.08 0.02 -0.05 -0.04 1.69 1.70 1c3cA1 LYS 153 HD3 0.21 -0.01 -0.06 -0.04 1.68 1.77 1c3cA1 LYS 153 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.92 1c3cA1 LYS 153 HE3 0.07 -0.00 -0.08 -0.04 2.99 2.94 1c3cA1 VAL 154 H -0.91 0.57 -0.06 -0.55 8.24 7.29 1c3cA1 VAL 154 HA -1.70 0.01 0.50 -0.75 4.13 2.19 1c3cA1 VAL 154 HB -0.48 0.08 0.07 -0.04 2.12 1.74 1c3cA1 VAL 154 HG13 -0.11 -0.01 -0.02 -0.04 0.97 0.78 1c3cA1 VAL 154 HG23 -1.20 0.06 -0.03 -0.04 0.95 -0.27 1c3cA1 LEU 155 H -0.41 0.61 -0.20 -0.55 8.37 7.81 1c3cA1 LEU 155 HA -0.28 -0.02 0.43 -0.75 4.35 3.74 1c3cA1 LEU 155 HB2 -0.70 0.10 0.10 -0.04 1.64 1.10 1c3cA1 LEU 155 HB3 -0.44 0.10 0.13 -0.04 1.64 1.38 1c3cA1 LEU 155 HG -0.57 -0.04 -0.15 -0.04 1.64 0.84 1c3cA1 LEU 155 HD13 -0.80 -0.00 0.00 -0.04 0.93 0.08 1c3cA1 LEU 155 HD23 -1.02 0.01 -0.12 -0.04 0.89 -0.28 1c3cA1 GLY 156 H -0.31 0.49 -0.31 -0.55 8.43 7.76 1c3cA1 GLY 156 HA2 -0.03 -0.00 0.51 -0.51 4.01 3.97 1c3cA1 GLY 156 HA3 -0.06 0.07 0.29 -0.51 4.01 3.80 1c3cA1 TRP 157 H -0.20 0.38 -0.17 -0.55 7.97 7.44 1c3cA1 TRP 157 HA -0.05 0.02 0.60 -0.75 4.62 4.44 1c3cA1 TRP 157 HB2 -0.09 0.17 0.15 -0.04 3.23 3.42 1c3cA1 TRP 157 HB3 -0.08 -0.06 0.01 -0.04 3.23 3.06 1c3cA1 TRP 157 HD1 -0.03 -0.06 -0.10 -0.04 7.22 7.00 1c3cA1 TRP 157 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.07 1c3cA1 TRP 157 HE3 -0.03 0.02 0.02 -0.04 7.59 7.56 1c3cA1 TRP 157 HZ2 0.06 -0.03 -0.06 -0.04 7.44 7.37 1c3cA1 TRP 157 HZ3 0.06 0.03 -0.04 -0.04 7.13 7.14 1c3cA1 TRP 157 HH2 0.13 -0.00 -0.08 -0.04 7.19 7.20 1c3cA1 TYR 158 H 0.13 0.62 -0.00 -0.55 8.29 8.48 1c3cA1 TYR 158 HA -0.09 -0.02 0.53 -0.75 4.56 4.22 1c3cA1 TYR 158 HB2 -0.07 0.00 -0.02 -0.04 3.06 2.93 1c3cA1 TYR 158 HB3 -0.23 0.17 0.18 -0.04 2.98 3.05 1c3cA1 TYR 158 HD2 -0.31 0.04 -0.01 -0.04 7.15 6.82 1c3cA1 TYR 158 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 1c3cA1 SER 159 H -0.02 0.72 -0.13 -0.55 8.46 8.49 1c3cA1 SER 159 HA -0.05 0.01 0.41 -0.75 4.49 4.10 1c3cA1 SER 159 HB2 0.06 0.09 0.13 -0.04 3.95 4.19 1c3cA1 SER 159 HB3 0.07 0.08 0.16 -0.04 3.93 4.19 1c3cA1 GLU 160 H 0.03 0.54 -0.18 -0.55 8.60 8.44 1c3cA1 GLU 160 HA 0.01 -0.01 0.51 -0.75 4.29 4.05 1c3cA1 GLU 160 HB2 0.06 0.07 0.17 -0.04 2.09 2.35 1c3cA1 GLU 160 HB3 0.04 0.13 0.19 -0.04 1.99 2.31 1c3cA1 GLU 160 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.15 1c3cA1 GLU 160 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 1c3cA1 MET 161 H -0.08 0.65 -0.06 -0.55 8.47 8.43 1c3cA1 MET 161 HA -0.03 -0.02 0.42 -0.75 4.52 4.14 1c3cA1 MET 161 HB2 -0.21 0.09 0.11 -0.04 2.15 2.10 1c3cA1 MET 161 HB3 -0.07 -0.04 0.05 -0.04 2.03 1.92 1c3cA1 MET 161 HG2 -0.08 0.14 0.02 -0.04 2.63 2.68 1c3cA1 MET 161 HG3 -0.41 -0.02 -0.06 -0.04 2.56 2.04 1c3cA1 MET 161 HE3 0.04 0.01 -0.16 -0.04 2.10 1.95 1c3cA1 LYS 162 H -0.29 0.69 -0.12 -0.55 8.42 8.15 1c3cA1 LYS 162 HA -0.16 -0.00 0.57 -0.75 4.32 3.96 1c3cA1 LYS 162 HB2 -0.21 0.14 0.15 -0.04 1.87 1.90 1c3cA1 LYS 162 HB3 -0.15 -0.05 0.04 -0.04 1.79 1.58 1c3cA1 LYS 162 HG2 -0.88 0.07 0.07 -0.04 1.46 0.68 1c3cA1 LYS 162 HG3 -1.05 0.00 -0.03 -0.04 1.46 0.34 1c3cA1 LYS 162 HD2 -0.19 -0.07 0.05 -0.04 1.69 1.45 1c3cA1 LYS 162 HD3 -0.28 -0.02 -0.01 -0.04 1.68 1.33 1c3cA1 LYS 162 HE2 -0.05 0.06 -0.00 -0.04 2.99 2.95 1c3cA1 LYS 162 HE3 -0.10 -0.01 0.01 -0.04 2.99 2.86 1c3cA1 ARG 163 H -0.06 0.57 -0.07 -0.55 8.46 8.35 1c3cA1 ARG 163 HA -0.02 0.00 0.52 -0.75 4.34 4.09 1c3cA1 ARG 163 HB2 -0.01 0.20 0.21 -0.04 1.90 2.25 1c3cA1 ARG 163 HB3 -0.01 -0.09 0.05 -0.04 1.80 1.71 1c3cA1 ARG 163 HG2 0.00 -0.06 0.06 -0.04 1.67 1.64 1c3cA1 ARG 163 HG3 0.00 0.26 0.11 -0.04 1.67 2.01 1c3cA1 ARG 163 HD2 0.01 -0.05 0.02 -0.04 3.22 3.15 1c3cA1 ARG 163 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 1c3cA1 ASN 164 H -0.03 0.49 -0.22 -0.55 8.53 8.23 1c3cA1 ASN 164 HA -0.02 -0.03 0.38 -0.75 4.76 4.34 1c3cA1 ASN 164 HB2 -0.01 0.13 0.21 -0.04 2.88 3.17 1c3cA1 ASN 164 HB3 -0.00 -0.07 0.06 -0.04 2.79 2.74 1c3cA1 ASN 164 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1c3cA1 ASN 164 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1c3cA1 VAL 165 H -0.03 0.53 -0.14 -0.55 8.24 8.04 1c3cA1 VAL 165 HA 0.00 -0.01 0.48 -0.75 4.13 3.84 1c3cA1 VAL 165 HB -0.04 0.19 0.21 -0.04 2.12 2.44 1c3cA1 VAL 165 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1c3cA1 VAL 165 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 1c3cA1 GLN 166 H -0.02 0.49 -0.12 -0.55 8.47 8.28 1c3cA1 GLN 166 HA 0.01 0.01 0.49 -0.75 4.36 4.12 1c3cA1 GLN 166 HB2 -0.00 0.16 0.17 -0.04 2.15 2.44 1c3cA1 GLN 166 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 1c3cA1 GLN 166 HG2 -0.02 0.18 0.11 -0.04 2.40 2.63 1c3cA1 GLN 166 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1c3cA1 GLN 166 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1c3cA1 GLN 166 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1c3cA1 ARG 167 H 0.00 0.55 -0.10 -0.55 8.46 8.35 1c3cA1 ARG 167 HA 0.05 -0.00 0.43 -0.75 4.34 4.07 1c3cA1 ARG 167 HB2 -0.02 0.08 0.14 -0.04 1.90 2.05 1c3cA1 ARG 167 HB3 -0.04 -0.07 0.02 -0.04 1.80 1.67 1c3cA1 ARG 167 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 1c3cA1 ARG 167 HG3 0.01 0.11 0.04 -0.04 1.67 1.79 1c3cA1 ARG 167 HD2 -0.02 -0.00 -0.18 -0.04 3.22 2.97 1c3cA1 ARG 167 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1c3cA1 LEU 168 H -0.00 0.66 -0.17 -0.55 8.37 8.31 1c3cA1 LEU 168 HA -0.04 -0.02 0.43 -0.75 4.35 3.96 1c3cA1 LEU 168 HB2 -0.02 0.04 0.10 -0.04 1.64 1.71 1c3cA1 LEU 168 HB3 0.00 0.11 0.16 -0.04 1.64 1.88 1c3cA1 LEU 168 HG 0.01 0.01 -0.12 -0.04 1.64 1.49 1c3cA1 LEU 168 HD13 -0.11 -0.03 0.04 -0.04 0.93 0.79 1c3cA1 LEU 168 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 1c3cA1 GLU 169 H 0.02 0.62 -0.06 -0.55 8.60 8.64 1c3cA1 GLU 169 HA 0.04 0.00 0.55 -0.75 4.29 4.12 1c3cA1 GLU 169 HB2 0.03 0.13 0.19 -0.04 2.09 2.40 1c3cA1 GLU 169 HB3 0.03 -0.05 0.04 -0.04 1.99 1.96 1c3cA1 GLU 169 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 1c3cA1 GLU 169 HG3 0.02 0.15 0.13 -0.04 2.34 2.60 1c3cA1 ARG 170 H 0.07 0.51 -0.20 -0.55 8.46 8.29 1c3cA1 ARG 170 HA 0.07 0.01 0.46 -0.75 4.34 4.13 1c3cA1 ARG 170 HB2 0.16 0.11 0.16 -0.04 1.90 2.29 1c3cA1 ARG 170 HB3 0.14 -0.06 0.01 -0.04 1.80 1.84 1c3cA1 ARG 170 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 1c3cA1 ARG 170 HG3 0.05 0.14 0.06 -0.04 1.67 1.88 1c3cA1 ARG 170 HD2 0.06 -0.04 -0.00 -0.04 3.22 3.19 1c3cA1 ARG 170 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.18 1c3cA1 ALA 171 H 0.16 0.58 -0.08 -0.55 8.40 8.51 1c3cA1 ALA 171 HA 0.45 -0.02 0.46 -0.75 4.34 4.48 1c3cA1 ALA 171 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1c3cA1 ILE 172 H 0.11 0.65 -0.12 -0.55 8.25 8.34 1c3cA1 ILE 172 HA 0.22 0.00 0.48 -0.75 4.18 4.12 1c3cA1 ILE 172 HB 0.07 0.15 0.17 -0.04 1.89 2.25 1c3cA1 ILE 172 HG12 0.14 -0.04 0.05 -0.04 1.49 1.59 1c3cA1 ILE 172 HG13 0.10 0.05 0.05 -0.04 1.21 1.37 1c3cA1 ILE 172 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1c3cA1 ILE 172 HD13 0.05 0.01 -0.22 -0.04 0.88 0.69 1c3cA1 GLU 173 H 0.08 0.47 -0.15 -0.55 8.60 8.46 1c3cA1 GLU 173 HA 0.04 0.03 0.41 -0.75 4.29 4.02 1c3cA1 GLU 173 HB2 0.05 0.14 0.18 -0.04 2.09 2.42 1c3cA1 GLU 173 HB3 0.06 -0.06 0.01 -0.04 1.99 1.96 1c3cA1 GLU 173 HG2 0.02 -0.04 0.04 -0.04 2.34 2.33 1c3cA1 GLU 173 HG3 0.04 0.14 0.10 -0.04 2.34 2.58 1c3cA1 GLU 174 H 0.10 0.49 -0.21 -0.55 8.60 8.44 1c3cA1 GLU 174 HA 0.04 -0.01 0.33 -0.75 4.29 3.89 1c3cA1 GLU 174 HB2 0.17 0.15 0.14 -0.04 2.09 2.50 1c3cA1 GLU 174 HB3 -0.02 -0.12 0.01 -0.04 1.99 1.82 1c3cA1 GLU 174 HG2 -0.19 0.02 0.04 -0.04 2.34 2.17 1c3cA1 GLU 174 HG3 -0.47 -0.02 -0.04 -0.04 2.34 1.77 1c3cA1 VAL 175 H 0.11 0.45 -0.34 -0.55 8.24 7.91 1c3cA1 VAL 175 HA -0.07 0.08 0.81 -0.75 4.13 4.19 1c3cA1 VAL 175 HB -0.22 -0.08 0.18 -0.04 2.12 1.96 1c3cA1 VAL 175 HG13 -0.27 -0.03 -0.12 -0.04 0.97 0.51 1c3cA1 VAL 175 HG23 -0.07 0.05 -0.08 -0.04 0.95 0.82 1c3cA1 SER 176 H 0.11 0.49 -0.42 -0.55 8.46 8.09 1c3cA1 SER 176 HA -0.04 0.08 0.46 -0.75 4.49 4.24 1c3cA1 SER 176 HB2 -0.12 0.13 0.19 -0.04 3.95 4.11 1c3cA1 SER 176 HB3 -0.16 -0.05 0.27 -0.04 3.93 3.95 1c3cA1 TYR 177 H 0.12 0.31 -0.72 -0.55 8.29 7.45 1c3cA1 TYR 177 HA -0.02 0.29 0.94 -0.75 4.56 5.01 1c3cA1 TYR 177 HB2 -0.05 -0.02 -0.02 -0.04 3.06 2.93 1c3cA1 TYR 177 HB3 -0.02 -0.06 -0.13 -0.04 2.98 2.73 1c3cA1 TYR 177 HD2 -0.03 0.03 -0.44 -0.04 7.15 6.67 1c3cA1 TYR 177 HE2 -0.03 0.05 -0.08 -0.04 6.85 6.75 1c3cA1 GLY 178 H 0.04 0.57 0.19 -0.55 8.43 8.69 1c3cA1 GLY 178 HA2 0.05 0.17 0.75 -0.51 4.01 4.47 1c3cA1 GLY 178 HA3 0.02 0.02 0.21 -0.51 4.01 3.75 1c3cA1 LYS 179 H 0.02 0.29 0.15 -0.55 8.42 8.33 1c3cA1 LYS 179 HA 0.04 0.18 0.68 -0.75 4.32 4.47 1c3cA1 LYS 179 HB2 -0.02 0.00 -0.01 -0.04 1.87 1.80 1c3cA1 LYS 179 HB3 0.02 0.11 -0.19 -0.04 1.79 1.69 1c3cA1 LYS 179 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1c3cA1 LYS 179 HG3 -0.02 -0.13 -0.09 -0.04 1.46 1.18 1c3cA1 LYS 179 HD2 -0.01 -0.08 -0.56 -0.04 1.69 1.01 1c3cA1 LYS 179 HD3 -0.02 0.03 -0.28 -0.04 1.68 1.37 1c3cA1 LYS 179 HE2 -0.07 -0.05 -0.22 -0.04 2.99 2.62 1c3cA1 LYS 179 HE3 -0.05 0.23 -0.62 -0.04 2.99 2.51 1c3cA1 ILE 180 H 0.05 0.28 -0.10 -0.55 8.25 7.93 1c3cA1 ILE 180 HA -0.03 0.05 0.52 -0.75 4.18 3.97 1c3cA1 ILE 180 HB 0.01 -0.02 0.17 -0.04 1.89 2.01 1c3cA1 ILE 180 HG12 -0.00 -0.06 -0.40 -0.04 1.49 0.99 1c3cA1 ILE 180 HG13 -0.02 0.05 -0.08 -0.04 1.21 1.11 1c3cA1 ILE 180 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1c3cA1 ILE 180 HD13 -0.02 0.07 -0.02 -0.04 0.88 0.87 1c3cA1 SER 181 H -0.09 0.03 -0.02 -0.55 8.46 7.84 1c3cA1 SER 181 HA -0.23 0.32 0.78 -0.75 4.49 4.61 1c3cA1 SER 181 HB2 -0.94 0.03 -0.10 -0.04 3.95 2.91 1c3cA1 SER 181 HB3 -0.38 0.06 -0.17 -0.04 3.93 3.40 1c3cA1 GLY 182 H -0.11 -0.09 0.05 -0.55 8.43 7.74 1c3cA1 GLY 182 HA2 -0.10 -0.03 0.33 -0.51 4.01 3.70 1c3cA1 GLY 182 HA3 -0.10 0.11 0.40 -0.51 4.01 3.92 1c3cA1 ALA 183 H -0.08 0.22 0.14 -0.55 8.40 8.14 1c3cA1 ALA 183 HA -0.06 -0.02 0.22 -0.75 4.34 3.73 1c3cA1 ALA 183 HB3 -0.05 0.02 0.07 -0.04 1.41 1.42 1c3cA1 VAL 184 H -0.07 -0.00 -0.06 -0.55 8.24 7.56 1c3cA1 VAL 184 HA -0.04 0.21 0.78 -0.75 4.13 4.33 1c3cA1 VAL 184 HB -0.03 0.05 0.21 -0.04 2.12 2.30 1c3cA1 VAL 184 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 1c3cA1 VAL 184 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.84 1c3cA1 GLY 185 H -0.14 0.16 -0.39 -0.55 8.43 7.51 1c3cA1 GLY 185 HA2 -0.24 -0.09 0.06 -0.51 4.01 3.24 1c3cA1 GLY 185 HA3 -0.14 0.33 0.06 -0.51 4.01 3.76 1c3cA1 ASN 186 H -0.17 -0.16 -0.18 -0.55 8.53 7.47 1c3cA1 ASN 186 HA -0.15 0.35 0.89 -0.75 4.76 5.09 1c3cA1 ASN 186 HB2 0.01 0.04 0.16 -0.04 2.88 3.04 1c3cA1 ASN 186 HB3 -0.04 0.11 -0.07 -0.04 2.79 2.75 1c3cA1 ASN 186 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.90 1c3cA1 ASN 186 HD22 -0.02 0.08 -0.02 -0.04 7.74 7.74 1c3cA1 TYR 187 H -0.39 0.38 0.06 -0.55 8.29 7.78 1c3cA1 TYR 187 HA -0.02 0.08 0.34 -0.75 4.56 4.21 1c3cA1 TYR 187 HB2 -0.01 0.14 0.08 -0.04 3.06 3.23 1c3cA1 TYR 187 HB3 -0.02 0.01 0.28 -0.04 2.98 3.21 1c3cA1 TYR 187 HD2 -0.03 0.14 -0.15 -0.04 7.15 7.07 1c3cA1 TYR 187 HE2 -0.03 0.05 -0.04 -0.04 6.85 6.79 1c3cA1 ALA 188 H -0.02 -0.08 -0.25 -0.55 8.40 7.50 1c3cA1 ALA 188 HA 0.03 0.16 0.27 -0.75 4.34 4.05 1c3cA1 ALA 188 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1c3cA1 ASN 189 H -0.01 -0.10 -0.22 -0.55 8.53 7.66 1c3cA1 ASN 189 HA -0.01 0.28 0.78 -0.75 4.76 5.05 1c3cA1 ASN 189 HB2 -0.07 0.09 0.05 -0.04 2.88 2.91 1c3cA1 ASN 189 HB3 -0.10 0.00 0.13 -0.04 2.79 2.78 1c3cA1 ASN 189 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.95 1c3cA1 ASN 189 HD22 -0.06 -0.14 0.04 -0.04 7.74 7.54 1c3cA1 VAL 190 H 0.06 0.10 -0.21 -0.55 8.24 7.65 1c3cA1 VAL 190 HA 0.16 0.22 0.61 -0.75 4.13 4.36 1c3cA1 VAL 190 HB 0.05 0.10 -0.23 -0.04 2.12 2.00 1c3cA1 VAL 190 HG13 0.01 -0.06 -0.36 -0.04 0.97 0.52 1c3cA1 VAL 190 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.76 1c3cA1 PRO 191 HA 0.04 0.27 0.36 -0.51 4.44 4.60 1c3cA1 PRO 191 HB2 -0.06 -0.25 -0.02 -0.04 2.28 1.91 1c3cA1 PRO 191 HB3 -0.00 0.11 0.09 -0.04 2.02 2.18 1c3cA1 PRO 191 HG2 0.04 0.04 0.06 -0.04 2.03 2.12 1c3cA1 PRO 191 HG3 0.11 0.13 0.02 -0.04 2.03 2.25 1c3cA1 PRO 191 HD2 -0.06 0.08 0.17 -0.04 3.68 3.83 1c3cA1 PRO 191 HD3 0.21 0.23 0.09 -0.04 3.65 4.13 1c3cA1 PRO 192 HA -0.54 0.09 0.44 -0.51 4.44 3.92 1c3cA1 PRO 192 HB2 -0.46 0.05 0.03 -0.04 2.28 1.87 1c3cA1 PRO 192 HB3 -1.49 0.09 0.12 -0.04 2.02 0.70 1c3cA1 PRO 192 HG2 -0.23 -0.01 0.12 -0.04 2.03 1.87 1c3cA1 PRO 192 HG3 -0.34 0.11 0.11 -0.04 2.03 1.87 1c3cA1 PRO 192 HD2 -0.11 0.09 0.25 -0.04 3.68 3.86 1c3cA1 PRO 192 HD3 -0.16 0.26 0.26 -0.04 3.65 3.97 1c3cA1 GLU 193 H -0.15 0.16 -0.10 -0.55 8.60 7.97 1c3cA1 GLU 193 HA -0.12 0.09 0.55 -0.75 4.29 4.05 1c3cA1 GLU 193 HB2 -0.07 -0.00 -0.00 -0.04 2.09 1.97 1c3cA1 GLU 193 HB3 -0.07 0.06 -0.01 -0.04 1.99 1.93 1c3cA1 GLU 193 HG2 -0.05 0.06 0.03 -0.04 2.34 2.33 1c3cA1 GLU 193 HG3 -0.09 0.01 0.03 -0.04 2.34 2.26 1c3cA1 VAL 194 H -0.14 0.18 -0.32 -0.55 8.24 7.41 1c3cA1 VAL 194 HA -0.17 0.06 0.53 -0.75 4.13 3.79 1c3cA1 VAL 194 HB -0.26 0.24 0.11 -0.04 2.12 2.17 1c3cA1 VAL 194 HG13 -0.54 -0.01 -0.09 -0.04 0.97 0.29 1c3cA1 VAL 194 HG23 -0.46 -0.01 -0.04 -0.04 0.95 0.40 1c3cA1 GLU 195 H -0.09 0.40 -0.05 -0.55 8.60 8.31 1c3cA1 GLU 195 HA -0.05 -0.03 0.35 -0.75 4.29 3.80 1c3cA1 GLU 195 HB2 0.13 0.31 0.14 -0.04 2.09 2.62 1c3cA1 GLU 195 HB3 -0.01 0.12 0.16 -0.04 1.99 2.22 1c3cA1 GLU 195 HG2 0.01 0.07 -0.41 -0.04 2.34 1.97 1c3cA1 GLU 195 HG3 0.04 -0.16 -0.09 -0.04 2.34 2.09 1c3cA1 GLU 196 H -0.12 0.56 -0.18 -0.55 8.60 8.32 1c3cA1 GLU 196 HA -0.09 0.03 0.33 -0.75 4.29 3.80 1c3cA1 GLU 196 HB2 -0.11 0.04 0.14 -0.04 2.09 2.11 1c3cA1 GLU 196 HB3 -0.10 -0.01 0.01 -0.04 1.99 1.85 1c3cA1 GLU 196 HG2 -0.08 -0.00 0.02 -0.04 2.34 2.24 1c3cA1 GLU 196 HG3 -0.11 0.02 0.07 -0.04 2.34 2.29 1c3cA1 LYS 197 H -0.16 0.45 -0.15 -0.55 8.42 8.01 1c3cA1 LYS 197 HA -0.32 0.05 0.52 -0.75 4.32 3.82 1c3cA1 LYS 197 HB2 -0.16 0.06 0.20 -0.04 1.87 1.93 1c3cA1 LYS 197 HB3 -0.30 -0.05 -0.04 -0.04 1.79 1.36 1c3cA1 LYS 197 HG2 -0.12 -0.03 0.05 -0.04 1.46 1.31 1c3cA1 LYS 197 HG3 -0.10 0.09 0.09 -0.04 1.46 1.50 1c3cA1 LYS 197 HD2 -0.02 0.04 0.00 -0.04 1.69 1.67 1c3cA1 LYS 197 HD3 0.06 -0.04 0.02 -0.04 1.68 1.68 1c3cA1 LYS 197 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1c3cA1 LYS 197 HE3 0.03 0.02 -0.10 -0.04 2.99 2.89 1c3cA1 ALA 198 H -0.19 0.69 -0.05 -0.55 8.40 8.31 1c3cA1 ALA 198 HA -0.09 0.06 0.32 -0.75 4.34 3.88 1c3cA1 ALA 198 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.23 1c3cA1 LEU 199 H -0.12 0.66 -0.20 -0.55 8.37 8.17 1c3cA1 LEU 199 HA -0.04 -0.03 0.32 -0.75 4.35 3.84 1c3cA1 LEU 199 HB2 -0.08 0.13 -0.07 -0.04 1.64 1.58 1c3cA1 LEU 199 HB3 -0.06 -0.01 -0.34 -0.04 1.64 1.18 1c3cA1 LEU 199 HG -0.04 0.08 -0.08 -0.04 1.64 1.56 1c3cA1 LEU 199 HD13 -0.00 -0.03 -0.46 -0.04 0.93 0.40 1c3cA1 LEU 199 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.62 1c3cA1 SER 200 H -0.21 0.44 -0.21 -0.55 8.46 7.93 1c3cA1 SER 200 HA -0.10 0.11 0.55 -0.75 4.49 4.29 1c3cA1 SER 200 HB2 -0.10 -0.08 0.10 -0.04 3.95 3.82 1c3cA1 SER 200 HB3 -0.15 0.09 0.19 -0.04 3.93 4.02 1c3cA1 TYR 201 H -0.40 0.45 -0.19 -0.55 8.29 7.61 1c3cA1 TYR 201 HA -0.01 0.01 0.41 -0.75 4.56 4.21 1c3cA1 TYR 201 HB2 0.00 0.11 0.07 -0.04 3.06 3.20 1c3cA1 TYR 201 HB3 0.01 -0.08 0.06 -0.04 2.98 2.93 1c3cA1 TYR 201 HD2 -0.00 -0.02 0.07 -0.04 7.15 7.15 1c3cA1 TYR 201 HE2 -0.01 -0.06 -0.09 -0.04 6.85 6.66 1c3cA1 LEU 202 H 0.04 0.31 -0.34 -0.55 8.37 7.83 1c3cA1 LEU 202 HA 0.05 0.08 0.68 -0.75 4.35 4.41 1c3cA1 LEU 202 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 1c3cA1 LEU 202 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1c3cA1 LEU 202 HG 0.09 0.13 -0.01 -0.04 1.64 1.81 1c3cA1 LEU 202 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1c3cA1 LEU 202 HD23 0.07 0.02 -0.13 -0.04 0.89 0.81 1c3cA1 GLY 203 H -0.00 0.39 -0.35 -0.55 8.43 7.93 1c3cA1 GLY 203 HA2 -0.02 0.02 0.26 -0.51 4.01 3.75 1c3cA1 GLY 203 HA3 -0.02 0.02 0.44 -0.51 4.01 3.94 1c3cA1 LEU 204 H -0.06 0.51 -0.03 -0.55 8.37 8.25 1c3cA1 LEU 204 HA -0.12 0.27 0.80 -0.75 4.35 4.54 1c3cA1 LEU 204 HB2 -0.05 -0.11 -0.14 -0.04 1.64 1.30 1c3cA1 LEU 204 HB3 -0.08 -0.03 -0.21 -0.04 1.64 1.28 1c3cA1 LEU 204 HG -0.03 0.10 -0.42 -0.04 1.64 1.25 1c3cA1 LEU 204 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 1c3cA1 LEU 204 HD23 -0.05 0.03 -0.26 -0.04 0.89 0.57 1c3cA1 LYS 205 H -0.34 0.74 0.35 -0.55 8.42 8.62 1c3cA1 LYS 205 HA -0.15 0.17 0.87 -0.75 4.32 4.46 1c3cA1 LYS 205 HB2 -1.02 0.04 0.05 -0.04 1.87 0.90 1c3cA1 LYS 205 HB3 -0.23 0.03 -0.02 -0.04 1.79 1.53 1c3cA1 LYS 205 HG2 -0.17 -0.01 -0.06 -0.04 1.46 1.18 1c3cA1 LYS 205 HG3 -0.29 0.04 -0.11 -0.04 1.46 1.05 1c3cA1 LYS 205 HD2 -0.17 -0.02 -0.03 -0.04 1.69 1.44 1c3cA1 LYS 205 HD3 -0.13 -0.05 -0.03 -0.04 1.68 1.43 1c3cA1 LYS 205 HE2 -1.28 0.03 -0.05 -0.04 2.99 1.64 1c3cA1 LYS 205 HE3 -0.18 -0.06 -0.02 -0.04 2.99 2.68 1c3cA1 PRO 206 HA 0.05 0.03 0.37 -0.51 4.44 4.38 1c3cA1 PRO 206 HB2 0.07 0.12 -0.18 -0.04 2.28 2.25 1c3cA1 PRO 206 HB3 0.03 -0.06 -0.07 -0.04 2.02 1.87 1c3cA1 PRO 206 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1c3cA1 PRO 206 HG3 -0.03 -0.00 0.02 -0.04 2.03 1.98 1c3cA1 PRO 206 HD2 -0.05 0.10 0.19 -0.04 3.68 3.89 1c3cA1 PRO 206 HD3 -0.06 0.19 0.15 -0.04 3.65 3.89 1c3cA1 GLU 207 H 0.12 0.49 0.27 -0.55 8.60 8.94 1c3cA1 GLU 207 HA 0.13 0.09 0.49 -0.75 4.29 4.25 1c3cA1 GLU 207 HB2 0.08 0.07 0.03 -0.04 2.09 2.23 1c3cA1 GLU 207 HB3 0.05 -0.11 0.01 -0.04 1.99 1.90 1c3cA1 GLU 207 HG2 -0.00 -0.07 -0.10 -0.04 2.34 2.13 1c3cA1 GLU 207 HG3 -0.00 -0.05 -0.50 -0.04 2.34 1.74 1c3cA1 PRO 208 HA 0.06 0.07 0.09 -0.51 4.44 4.14 1c3cA1 PRO 208 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1c3cA1 PRO 208 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1c3cA1 PRO 208 HG2 -0.06 -0.01 0.11 -0.04 2.03 2.03 1c3cA1 PRO 208 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1c3cA1 PRO 208 HD2 -0.12 0.03 0.22 -0.04 3.68 3.77 1c3cA1 PRO 208 HD3 0.12 0.35 0.27 -0.04 3.65 4.35 1c3cA1 VAL 209 H 0.00 0.17 -0.10 -0.55 8.24 7.76 1c3cA1 VAL 209 HA 0.05 0.28 0.84 -0.75 4.13 4.55 1c3cA1 VAL 209 HB -0.00 -0.05 -0.00 -0.04 2.12 2.02 1c3cA1 VAL 209 HG13 0.01 0.04 -0.00 -0.04 0.97 0.98 1c3cA1 VAL 209 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.87 1c3cA1 SER 210 H -0.02 0.23 0.10 -0.55 8.46 8.22 1c3cA1 SER 210 HA -0.02 0.15 0.91 -0.75 4.49 4.78 1c3cA1 SER 210 HB2 -0.03 0.11 -0.11 -0.04 3.95 3.88 1c3cA1 SER 210 HB3 -0.00 -0.05 -0.06 -0.04 3.93 3.77 1c3cA1 THR 211 H -0.02 0.29 0.10 -0.55 8.28 8.10 1c3cA1 THR 211 HA -0.04 0.33 0.72 -0.75 4.39 4.65 1c3cA1 THR 211 HB 0.00 -0.10 0.33 -0.04 4.32 4.51 1c3cA1 THR 211 HG23 0.01 0.03 -0.04 -0.04 1.22 1.17 1c3cA1 GLN 212 H -0.01 0.42 0.25 -0.55 8.47 8.58 1c3cA1 GLN 212 HA -0.05 0.10 0.58 -0.75 4.36 4.24 1c3cA1 GLN 212 HB2 -0.01 0.10 0.26 -0.04 2.15 2.46 1c3cA1 GLN 212 HB3 0.00 0.11 0.16 -0.04 2.02 2.25 1c3cA1 GLN 212 HG2 -0.01 -0.14 -0.05 -0.04 2.40 2.15 1c3cA1 GLN 212 HG3 -0.03 -0.08 0.12 -0.04 2.39 2.36 1c3cA1 GLN 212 HE21 -0.02 -0.06 0.05 -0.04 6.97 6.90 1c3cA1 GLN 212 HE22 -0.03 0.28 0.20 -0.04 7.69 8.09 1c3cA1 VAL 213 H -0.02 0.13 -0.22 -0.55 8.24 7.57 1c3cA1 VAL 213 HA -0.02 0.15 0.86 -0.75 4.13 4.37 1c3cA1 VAL 213 HB -0.09 0.07 0.05 -0.04 2.12 2.12 1c3cA1 VAL 213 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.76 1c3cA1 VAL 213 HG23 -0.07 0.01 -0.19 -0.04 0.95 0.65 1c3cA1 VAL 214 H 0.02 0.09 0.07 -0.55 8.24 7.87 1c3cA1 VAL 214 HA 0.03 0.14 0.58 -0.75 4.13 4.13 1c3cA1 VAL 214 HB 0.15 -0.09 0.10 -0.04 2.12 2.24 1c3cA1 VAL 214 HG13 0.11 0.07 -0.11 -0.04 0.97 0.99 1c3cA1 VAL 214 HG23 0.07 0.03 -0.13 -0.04 0.95 0.87 1c3cA1 PRO 215 HA 0.01 0.05 0.43 -0.51 4.44 4.42 1c3cA1 PRO 215 HB2 0.00 -0.10 0.08 -0.04 2.28 2.23 1c3cA1 PRO 215 HB3 -0.00 0.10 0.15 -0.04 2.02 2.23 1c3cA1 PRO 215 HG2 -0.04 -0.00 0.14 -0.04 2.03 2.08 1c3cA1 PRO 215 HG3 -0.04 0.14 0.13 -0.04 2.03 2.22 1c3cA1 PRO 215 HD2 0.00 0.11 0.22 -0.04 3.68 3.96 1c3cA1 PRO 215 HD3 -0.01 0.21 0.27 -0.04 3.65 4.08 1c3cA1 ARG 216 H 0.03 0.22 0.25 -0.55 8.46 8.41 1c3cA1 ARG 216 HA 0.41 0.09 0.37 -0.75 4.34 4.45 1c3cA1 ARG 216 HB2 -0.03 0.09 0.18 -0.04 1.90 2.10 1c3cA1 ARG 216 HB3 0.05 0.02 -0.11 -0.04 1.80 1.72 1c3cA1 ARG 216 HG2 -0.15 0.01 -0.00 -0.04 1.67 1.49 1c3cA1 ARG 216 HG3 -0.13 -0.07 0.05 -0.04 1.67 1.49 1c3cA1 ARG 216 HD2 -0.14 0.12 -0.17 -0.04 3.22 2.99 1c3cA1 ARG 216 HD3 -0.35 -0.00 0.03 -0.04 3.22 2.86 1c3cA1 ASP 217 H 0.07 0.12 -0.23 -0.55 8.40 7.80 1c3cA1 ASP 217 HA 0.11 0.09 0.54 -0.75 4.63 4.62 1c3cA1 ASP 217 HB2 0.06 0.04 0.05 -0.04 2.71 2.81 1c3cA1 ASP 217 HB3 0.05 0.02 0.09 -0.04 2.70 2.81 1c3cA1 ARG 218 H 0.04 0.33 -0.20 -0.55 8.46 8.08 1c3cA1 ARG 218 HA 0.01 0.08 0.49 -0.75 4.34 4.16 1c3cA1 ARG 218 HB2 -0.32 -0.01 0.07 -0.04 1.90 1.61 1c3cA1 ARG 218 HB3 -0.19 0.15 -0.09 -0.04 1.80 1.63 1c3cA1 ARG 218 HG2 -0.15 -0.01 0.06 -0.04 1.67 1.53 1c3cA1 ARG 218 HG3 -0.09 -0.09 0.07 -0.04 1.67 1.52 1c3cA1 ARG 218 HD2 -0.10 -0.05 0.04 -0.04 3.22 3.06 1c3cA1 ARG 218 HD3 -0.12 0.33 0.14 -0.04 3.22 3.54 1c3cA1 HIS 219 H 0.16 0.16 -0.17 -0.55 8.41 8.01 1c3cA1 HIS 219 HA 0.05 0.09 0.48 -0.75 4.63 4.49 1c3cA1 HIS 219 HB2 0.18 0.09 0.04 -0.04 3.26 3.53 1c3cA1 HIS 219 HB3 0.26 -0.03 0.03 -0.04 3.20 3.42 1c3cA1 HIS 219 HD2 -0.17 0.00 -0.02 -0.04 6.97 6.75 1c3cA1 HIS 219 HE1 0.02 0.08 -0.21 -0.04 7.75 7.59 1c3cA1 ALA 220 H 0.23 0.43 -0.24 -0.55 8.40 8.27 1c3cA1 ALA 220 HA 0.18 0.01 0.39 -0.75 4.34 4.16 1c3cA1 ALA 220 HB3 0.13 0.06 -0.02 -0.04 1.41 1.54 1c3cA1 PHE 221 H 0.28 0.57 -0.16 -0.55 8.34 8.48 1c3cA1 PHE 221 HA 0.06 -0.01 0.53 -0.75 4.62 4.44 1c3cA1 PHE 221 HB2 0.04 0.03 0.14 -0.04 3.15 3.31 1c3cA1 PHE 221 HB3 0.05 0.17 0.17 -0.04 3.06 3.41 1c3cA1 PHE 221 HD2 0.05 0.02 -0.10 -0.04 7.28 7.20 1c3cA1 PHE 221 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 1c3cA1 PHE 221 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 1c3cA1 TYR 222 H 0.35 0.52 -0.18 -0.55 8.29 8.43 1c3cA1 TYR 222 HA 0.05 0.01 0.43 -0.75 4.56 4.29 1c3cA1 TYR 222 HB2 0.08 0.11 0.11 -0.04 3.06 3.32 1c3cA1 TYR 222 HB3 0.06 0.11 0.16 -0.04 2.98 3.28 1c3cA1 TYR 222 HD2 0.04 0.10 -0.21 -0.04 7.15 7.04 1c3cA1 TYR 222 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 1c3cA1 LEU 223 H 0.25 0.56 -0.14 -0.55 8.37 8.49 1c3cA1 LEU 223 HA 0.13 0.01 0.37 -0.75 4.35 4.11 1c3cA1 LEU 223 HB2 0.18 0.05 0.10 -0.04 1.64 1.93 1c3cA1 LEU 223 HB3 0.16 -0.03 -0.05 -0.04 1.64 1.69 1c3cA1 LEU 223 HG 0.35 0.07 0.02 -0.04 1.64 2.05 1c3cA1 LEU 223 HD13 0.32 -0.01 -0.09 -0.04 0.93 1.11 1c3cA1 LEU 223 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.00 1c3cA1 SER 224 H 0.01 0.65 -0.16 -0.55 8.46 8.41 1c3cA1 SER 224 HA -0.02 -0.02 0.46 -0.75 4.49 4.16 1c3cA1 SER 224 HB2 -0.19 0.13 0.17 -0.04 3.95 4.02 1c3cA1 SER 224 HB3 -0.11 -0.07 -0.01 -0.04 3.93 3.70 1c3cA1 THR 225 H -0.26 0.62 -0.19 -0.55 8.28 7.90 1c3cA1 THR 225 HA -0.19 -0.02 0.47 -0.75 4.39 3.90 1c3cA1 THR 225 HB -0.25 0.18 0.18 -0.04 4.32 4.38 1c3cA1 THR 225 HG23 -0.13 -0.01 -0.22 -0.04 1.22 0.81 1c3cA1 LEU 226 H -0.14 0.57 -0.09 -0.55 8.37 8.16 1c3cA1 LEU 226 HA -0.08 -0.01 0.46 -0.75 4.35 3.96 1c3cA1 LEU 226 HB2 -0.02 0.12 0.16 -0.04 1.64 1.85 1c3cA1 LEU 226 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.50 1c3cA1 LEU 226 HG -0.05 -0.05 0.00 -0.04 1.64 1.51 1c3cA1 LEU 226 HD13 -0.37 0.04 -0.01 -0.04 0.93 0.55 1c3cA1 LEU 226 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1c3cA1 ALA 227 H -0.02 0.55 -0.27 -0.55 8.40 8.11 1c3cA1 ALA 227 HA 0.00 -0.03 0.41 -0.75 4.34 3.96 1c3cA1 ALA 227 HB3 0.00 0.06 0.01 -0.04 1.41 1.44 1c3cA1 ILE 228 H -0.05 0.52 -0.17 -0.55 8.25 8.00 1c3cA1 ILE 228 HA -0.03 -0.01 0.56 -0.75 4.18 3.95 1c3cA1 ILE 228 HB -0.06 0.16 0.15 -0.04 1.89 2.10 1c3cA1 ILE 228 HG12 -0.03 -0.07 0.02 -0.04 1.49 1.37 1c3cA1 ILE 228 HG13 -0.05 0.12 0.06 -0.04 1.21 1.30 1c3cA1 ILE 228 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1c3cA1 ILE 228 HD13 -0.07 -0.02 -0.05 -0.04 0.88 0.70 1c3cA1 VAL 229 H -0.04 0.55 -0.08 -0.55 8.24 8.13 1c3cA1 VAL 229 HA -0.01 0.02 0.54 -0.75 4.13 3.93 1c3cA1 VAL 229 HB -0.01 0.13 0.16 -0.04 2.12 2.35 1c3cA1 VAL 229 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1c3cA1 VAL 229 HG23 -0.03 0.08 0.05 -0.04 0.95 1.00 1c3cA1 ALA 230 H -0.01 0.59 -0.11 -0.55 8.40 8.32 1c3cA1 ALA 230 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 1c3cA1 ALA 230 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1c3cA1 ALA 231 H -0.02 0.55 -0.17 -0.55 8.40 8.21 1c3cA1 ALA 231 HA -0.03 -0.01 0.56 -0.75 4.34 4.10 1c3cA1 ALA 231 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1c3cA1 GLY 232 H -0.02 0.53 -0.20 -0.55 8.43 8.20 1c3cA1 GLY 232 HA2 -0.02 0.01 0.60 -0.51 4.01 4.08 1c3cA1 GLY 232 HA3 -0.01 0.10 0.28 -0.51 4.01 3.88 1c3cA1 ILE 233 H -0.02 0.49 -0.11 -0.55 8.25 8.06 1c3cA1 ILE 233 HA -0.04 0.02 0.52 -0.75 4.18 3.93 1c3cA1 ILE 233 HB -0.05 0.14 0.15 -0.04 1.89 2.10 1c3cA1 ILE 233 HG12 0.06 -0.03 0.00 -0.04 1.49 1.47 1c3cA1 ILE 233 HG13 0.04 0.11 0.03 -0.04 1.21 1.35 1c3cA1 ILE 233 HG23 -0.12 -0.02 -0.07 -0.04 0.93 0.68 1c3cA1 ILE 233 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.60 1c3cA1 GLU 234 H -0.06 0.59 -0.09 -0.55 8.60 8.50 1c3cA1 GLU 234 HA -0.08 -0.03 0.38 -0.75 4.29 3.81 1c3cA1 GLU 234 HB2 -0.05 0.06 0.16 -0.04 2.09 2.22 1c3cA1 GLU 234 HB3 -0.04 0.16 0.21 -0.04 1.99 2.28 1c3cA1 GLU 234 HG2 -0.04 -0.05 -0.14 -0.04 2.34 2.07 1c3cA1 GLU 234 HG3 -0.05 -0.05 0.08 -0.04 2.34 2.28 1c3cA1 ARG 235 H -0.07 0.53 -0.30 -0.55 8.46 8.07 1c3cA1 ARG 235 HA -0.03 -0.02 0.44 -0.75 4.34 3.98 1c3cA1 ARG 235 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 1c3cA1 ARG 235 HB3 -0.08 0.19 0.15 -0.04 1.80 2.02 1c3cA1 ARG 235 HG2 0.03 -0.02 -0.18 -0.04 1.67 1.47 1c3cA1 ARG 235 HG3 0.04 -0.06 0.05 -0.04 1.67 1.66 1c3cA1 ARG 235 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 1c3cA1 ARG 235 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 1c3cA1 ILE 236 H -0.28 0.44 -0.20 -0.55 8.25 7.67 1c3cA1 ILE 236 HA -0.90 0.02 0.51 -0.75 4.18 3.06 1c3cA1 ILE 236 HB -0.37 0.13 0.17 -0.04 1.89 1.78 1c3cA1 ILE 236 HG12 -1.96 -0.06 0.04 -0.04 1.49 -0.53 1c3cA1 ILE 236 HG13 -0.53 0.18 0.12 -0.04 1.21 0.94 1c3cA1 ILE 236 HG23 -1.10 -0.02 -0.11 -0.04 0.93 -0.34 1c3cA1 ILE 236 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.71 1c3cA1 ALA 237 H -0.19 0.69 -0.03 -0.55 8.40 8.32 1c3cA1 ALA 237 HA -0.12 -0.04 0.44 -0.75 4.34 3.87 1c3cA1 ALA 237 HB3 -0.09 0.04 0.11 -0.04 1.41 1.42 1c3cA1 VAL 238 H -0.08 0.69 -0.17 -0.55 8.24 8.12 1c3cA1 VAL 238 HA -0.11 -0.02 0.39 -0.75 4.13 3.63 1c3cA1 VAL 238 HB -0.01 0.13 0.16 -0.04 2.12 2.37 1c3cA1 VAL 238 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 1c3cA1 VAL 238 HG23 -0.06 0.01 0.03 -0.04 0.95 0.89 1c3cA1 GLU 239 H -0.00 0.48 -0.23 -0.55 8.60 8.31 1c3cA1 GLU 239 HA 0.27 -0.02 0.34 -0.75 4.29 4.13 1c3cA1 GLU 239 HB2 0.25 0.05 0.13 -0.04 2.09 2.48 1c3cA1 GLU 239 HB3 0.15 0.16 0.17 -0.04 1.99 2.44 1c3cA1 GLU 239 HG2 0.79 -0.00 -0.07 -0.04 2.34 3.02 1c3cA1 GLU 239 HG3 0.37 -0.05 -0.24 -0.04 2.34 2.38 1c3cA1 ILE 240 H 0.00 0.59 -0.13 -0.55 8.25 8.17 1c3cA1 ILE 240 HA 0.14 0.00 0.37 -0.75 4.18 3.94 1c3cA1 ILE 240 HB -0.01 0.08 0.13 -0.04 1.89 2.04 1c3cA1 ILE 240 HG12 0.22 -0.03 -0.07 -0.04 1.49 1.58 1c3cA1 ILE 240 HG13 0.05 0.11 0.02 -0.04 1.21 1.35 1c3cA1 ILE 240 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.78 1c3cA1 ILE 240 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1c3cA1 ARG 241 H -0.03 0.57 -0.16 -0.55 8.46 8.29 1c3cA1 ARG 241 HA -0.02 -0.04 0.45 -0.75 4.34 3.98 1c3cA1 ARG 241 HB2 -0.17 0.16 0.17 -0.04 1.90 2.02 1c3cA1 ARG 241 HB3 -0.14 -0.05 -0.04 -0.04 1.80 1.53 1c3cA1 ARG 241 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.55 1c3cA1 ARG 241 HG3 -0.05 0.06 0.03 -0.04 1.67 1.66 1c3cA1 ARG 241 HD2 -0.06 -0.05 -0.41 -0.04 3.22 2.66 1c3cA1 ARG 241 HD3 -0.10 0.02 -0.18 -0.04 3.22 2.92 1c3cA1 HIS 242 H -0.03 0.60 -0.09 -0.55 8.41 8.35 1c3cA1 HIS 242 HA 0.03 -0.00 0.57 -0.75 4.63 4.47 1c3cA1 HIS 242 HB2 0.07 0.18 0.16 -0.04 3.26 3.63 1c3cA1 HIS 242 HB3 0.05 -0.06 -0.04 -0.04 3.20 3.11 1c3cA1 HIS 242 HD2 0.05 -0.01 -0.17 -0.04 6.97 6.79 1c3cA1 HIS 242 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1c3cA1 LEU 243 H 0.15 0.57 -0.11 -0.55 8.37 8.43 1c3cA1 LEU 243 HA 0.08 0.04 0.48 -0.75 4.35 4.20 1c3cA1 LEU 243 HB2 0.11 0.08 0.05 -0.04 1.64 1.84 1c3cA1 LEU 243 HB3 0.04 -0.17 0.03 -0.04 1.64 1.50 1c3cA1 LEU 243 HG 0.19 0.25 0.04 -0.04 1.64 2.08 1c3cA1 LEU 243 HD13 0.23 -0.02 -0.11 -0.04 0.93 0.98 1c3cA1 LEU 243 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.86 1c3cA1 GLN 244 H 0.06 0.46 -0.26 -0.55 8.47 8.19 1c3cA1 GLN 244 HA 0.02 0.22 0.92 -0.75 4.36 4.77 1c3cA1 GLN 244 HB2 0.03 -0.03 0.09 -0.04 2.15 2.20 1c3cA1 GLN 244 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1c3cA1 GLN 244 HG2 0.01 0.04 0.12 -0.04 2.40 2.52 1c3cA1 GLN 244 HG3 0.02 0.10 0.25 -0.04 2.39 2.71 1c3cA1 GLN 244 HE21 0.02 -0.03 -0.40 -0.04 6.97 6.53 1c3cA1 GLN 244 HE22 -0.01 0.44 -0.37 -0.04 7.69 7.71 1c3cA1 ARG 245 H 0.06 0.34 -0.31 -0.55 8.46 7.99 1c3cA1 ARG 245 HA 0.02 0.07 0.44 -0.75 4.34 4.12 1c3cA1 ARG 245 HB2 0.04 -0.10 0.17 -0.04 1.90 1.97 1c3cA1 ARG 245 HB3 0.06 0.15 0.23 -0.04 1.80 2.20 1c3cA1 ARG 245 HG2 0.08 0.34 0.16 -0.04 1.67 2.20 1c3cA1 ARG 245 HG3 0.05 -0.29 -0.13 -0.04 1.67 1.26 1c3cA1 ARG 245 HD2 0.14 0.02 0.10 -0.04 3.22 3.43 1c3cA1 ARG 245 HD3 0.09 0.01 0.02 -0.04 3.22 3.30 1c3cA1 THR 246 H 0.02 0.11 0.21 -0.55 8.28 8.07 1c3cA1 THR 246 HA 0.02 0.16 0.25 -0.75 4.39 4.07 1c3cA1 THR 246 HB 0.02 -0.06 0.10 -0.04 4.32 4.34 1c3cA1 THR 246 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1c3cA1 GLU 247 H 0.02 0.01 -0.25 -0.55 8.60 7.84 1c3cA1 GLU 247 HA 0.01 0.14 0.55 -0.75 4.29 4.24 1c3cA1 GLU 247 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 1c3cA1 GLU 247 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1c3cA1 GLU 247 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1c3cA1 GLU 247 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 1c3cA1 VAL 248 H 0.03 0.43 -0.39 -0.55 8.24 7.76 1c3cA1 VAL 248 HA 0.04 0.15 0.81 -0.75 4.13 4.37 1c3cA1 VAL 248 HB 0.05 0.08 0.14 -0.04 2.12 2.34 1c3cA1 VAL 248 HG13 0.04 -0.04 -0.02 -0.04 0.97 0.90 1c3cA1 VAL 248 HG23 0.06 -0.03 -0.12 -0.04 0.95 0.82 1c3cA1 LEU 249 H 0.02 0.41 0.00 -0.55 8.37 8.26 1c3cA1 LEU 249 HA 0.01 0.10 0.32 -0.75 4.35 4.02 1c3cA1 LEU 249 HB2 0.00 0.10 -0.07 -0.04 1.64 1.63 1c3cA1 LEU 249 HB3 0.00 -0.10 0.17 -0.04 1.64 1.67 1c3cA1 LEU 249 HG 0.01 0.06 -0.25 -0.04 1.64 1.43 1c3cA1 LEU 249 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 1c3cA1 LEU 249 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1c3cA1 GLU 250 H -0.01 0.48 0.06 -0.55 8.60 8.58 1c3cA1 GLU 250 HA -0.08 0.11 0.74 -0.75 4.29 4.31 1c3cA1 GLU 250 HB2 -0.06 0.00 0.06 -0.04 2.09 2.05 1c3cA1 GLU 250 HB3 -0.20 -0.09 0.01 -0.04 1.99 1.67 1c3cA1 GLU 250 HG2 -0.08 -0.06 -0.13 -0.04 2.34 2.03 1c3cA1 GLU 250 HG3 -0.03 0.18 -0.26 -0.04 2.34 2.19 1c3cA1 VAL 251 H -0.02 0.41 0.02 -0.55 8.24 8.10 1c3cA1 VAL 251 HA -0.07 0.29 0.83 -0.75 4.13 4.42 1c3cA1 VAL 251 HB 0.04 -0.08 -0.13 -0.04 2.12 1.90 1c3cA1 VAL 251 HG13 0.09 0.02 -0.19 -0.04 0.97 0.84 1c3cA1 VAL 251 HG23 -0.12 -0.03 -0.21 -0.04 0.95 0.55 1c3cA1 GLU 252 H 0.03 0.57 0.19 -0.55 8.60 8.85 1c3cA1 GLU 252 HA 0.05 0.07 0.72 -0.75 4.29 4.38 1c3cA1 GLU 252 HB2 0.04 0.06 -0.21 -0.04 2.09 1.94 1c3cA1 GLU 252 HB3 0.08 -0.08 0.06 -0.04 1.99 2.01 1c3cA1 GLU 252 HG2 0.17 0.24 -0.18 -0.04 2.34 2.52 1c3cA1 GLU 252 HG3 0.05 -0.00 -0.01 -0.04 2.34 2.33 1c3cA1 GLU 253 H 0.07 0.06 0.03 -0.55 8.60 8.21 1c3cA1 GLU 253 HA 0.07 0.14 0.43 -0.75 4.29 4.17 1c3cA1 GLU 253 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 1c3cA1 GLU 253 HB3 0.04 -0.06 0.07 -0.04 1.99 2.00 1c3cA1 GLU 253 HG2 0.06 -0.03 -0.01 -0.04 2.34 2.32 1c3cA1 GLU 253 HG3 0.09 0.25 -0.16 -0.04 2.34 2.48 1c3cA1 PRO 254 HA -0.01 0.10 0.51 -0.51 4.44 4.53 1c3cA1 PRO 254 HB2 -0.03 -0.01 -0.09 -0.04 2.28 2.11 1c3cA1 PRO 254 HB3 -0.05 0.11 0.04 -0.04 2.02 2.09 1c3cA1 PRO 254 HG2 0.00 -0.04 -0.09 -0.04 2.03 1.87 1c3cA1 PRO 254 HG3 0.02 0.10 -0.07 -0.04 2.03 2.04 1c3cA1 PRO 254 HD2 0.04 -0.05 0.20 -0.04 3.68 3.82 1c3cA1 PRO 254 HD3 0.05 0.24 0.22 -0.04 3.65 4.12 1c3cA1 PHE 255 H -0.49 0.21 0.12 -0.55 8.34 7.63 1c3cA1 PHE 255 HA 0.01 0.17 0.71 -0.75 4.62 4.76 1c3cA1 PHE 255 HB2 0.00 -0.20 0.14 -0.04 3.15 3.04 1c3cA1 PHE 255 HB3 0.00 0.13 -0.17 -0.04 3.06 2.98 1c3cA1 PHE 255 HD2 0.01 0.05 -0.20 -0.04 7.28 7.09 1c3cA1 PHE 255 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 1c3cA1 PHE 255 HZ 0.01 0.01 -0.06 -0.04 7.32 7.23 1c3cA1 ARG 256 H 0.32 0.09 0.12 -0.55 8.46 8.43 1c3cA1 ARG 256 HA 0.09 0.02 0.29 -0.75 4.34 3.98 1c3cA1 LYS 257 H 0.23 0.15 0.02 -0.55 8.42 8.26 1c3cA1 LYS 257 HA -0.08 0.07 0.19 -0.75 4.32 3.74 1c3cA1 SER 263 HA 0.06 -0.06 -0.56 -0.75 4.49 3.18 1c3cA1 SER 263 HB2 0.07 -0.02 -0.05 -0.04 3.95 3.91 1c3cA1 SER 263 HB3 0.05 -0.04 0.06 -0.04 3.93 3.97 1c3cA1 ALA 264 H 0.08 0.04 -0.17 -0.55 8.40 7.80 1c3cA1 ALA 264 HA -0.04 0.04 0.39 -0.75 4.34 3.98 1c3cA1 ALA 264 HB3 -0.17 0.00 0.01 -0.04 1.41 1.21 1c3cA1 MET 265 H -0.10 0.08 0.15 -0.55 8.47 8.05 1c3cA1 MET 265 HA 0.01 0.21 0.61 -0.75 4.52 4.60 1c3cA1 MET 265 HB2 -0.23 -0.04 0.10 -0.04 2.15 1.94 1c3cA1 MET 265 HB3 -0.15 -0.08 -0.01 -0.04 2.03 1.75 1c3cA1 MET 265 HG2 -0.03 0.04 0.08 -0.04 2.63 2.67 1c3cA1 MET 265 HG3 -0.05 -0.01 0.04 -0.04 2.56 2.50 1c3cA1 MET 265 HE3 0.03 0.00 0.01 -0.04 2.10 2.11 1c3cA1 PRO 266 HA -0.02 0.12 0.19 -0.51 4.44 4.22 1c3cA1 PRO 266 HB2 0.05 0.05 -0.00 -0.04 2.28 2.34 1c3cA1 PRO 266 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 1c3cA1 PRO 266 HG2 0.16 -0.00 0.07 -0.04 2.03 2.22 1c3cA1 PRO 266 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 1c3cA1 PRO 266 HD2 0.22 0.04 0.19 -0.04 3.68 4.09 1c3cA1 PRO 266 HD3 0.06 0.27 0.25 -0.04 3.65 4.20 1c3cA1 HIS 267 H 0.35 0.08 -0.20 -0.55 8.41 8.09 1c3cA1 HIS 267 HA -0.03 0.23 0.62 -0.75 4.63 4.70 1c3cA1 HIS 267 HB2 -0.02 0.02 0.14 -0.04 3.26 3.36 1c3cA1 HIS 267 HB3 -0.02 0.01 0.05 -0.04 3.20 3.20 1c3cA1 HIS 267 HD2 -0.02 0.00 -0.05 -0.04 6.97 6.86 1c3cA1 HIS 267 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 1c3cA1 LYS 268 H -0.24 0.37 -0.42 -0.55 8.42 7.57 1c3cA1 LYS 268 HA -0.16 0.21 0.77 -0.75 4.32 4.39 1c3cA1 LYS 268 HB2 -0.31 -0.00 0.05 -0.04 1.87 1.56 1c3cA1 LYS 268 HB3 -0.19 -0.02 0.17 -0.04 1.79 1.71 1c3cA1 LYS 268 HG2 -0.24 0.05 -0.08 -0.04 1.46 1.15 1c3cA1 LYS 268 HG3 -0.89 -0.09 -0.41 -0.04 1.46 0.04 1c3cA1 LYS 268 HD2 -0.38 0.00 -0.05 -0.04 1.69 1.22 1c3cA1 LYS 268 HD3 -0.36 -0.03 -0.01 -0.04 1.68 1.24 1c3cA1 LYS 268 HE2 -0.11 -0.01 0.02 -0.04 2.99 2.85 1c3cA1 LYS 268 HE3 -0.12 0.01 0.01 -0.04 2.99 2.85 1c3cA1 LYS 269 H -0.11 0.24 -0.27 -0.55 8.42 7.72 1c3cA1 LYS 269 HA -0.19 0.06 0.81 -0.75 4.32 4.24 1c3cA1 LYS 269 HB2 -0.07 0.06 0.14 -0.04 1.87 1.96 1c3cA1 LYS 269 HB3 -0.11 -0.00 -0.03 -0.04 1.79 1.60 1c3cA1 LYS 269 HG2 -0.16 0.03 -0.07 -0.04 1.46 1.23 1c3cA1 LYS 269 HG3 -0.11 0.03 -0.02 -0.04 1.46 1.32 1c3cA1 LYS 269 HD2 -0.79 -0.01 -0.06 -0.04 1.69 0.79 1c3cA1 LYS 269 HD3 -0.50 -0.02 -0.10 -0.04 1.68 1.01 1c3cA1 LYS 269 HE2 -0.77 -0.09 -0.15 -0.04 2.99 1.94 1c3cA1 LYS 269 HE3 -0.25 0.09 -0.37 -0.04 2.99 2.41 1c3cA1 ASN 270 H -0.07 0.16 0.18 -0.55 8.53 8.24 1c3cA1 ASN 270 HA -0.03 0.24 0.53 -0.75 4.76 4.75 1c3cA1 ASN 270 HB2 -0.03 -0.07 0.09 -0.04 2.88 2.83 1c3cA1 ASN 270 HB3 -0.02 -0.01 -0.08 -0.04 2.79 2.63 1c3cA1 ASN 270 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.92 1c3cA1 ASN 270 HD22 -0.05 -0.05 0.03 -0.04 7.74 7.63 1c3cA1 PRO 271 HA 0.01 0.12 0.39 -0.51 4.44 4.45 1c3cA1 PRO 271 HB2 -0.01 -0.09 0.18 -0.04 2.28 2.32 1c3cA1 PRO 271 HB3 0.01 0.12 0.04 -0.04 2.02 2.15 1c3cA1 PRO 271 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 1c3cA1 PRO 271 HG3 -0.01 0.18 0.11 -0.04 2.03 2.27 1c3cA1 PRO 271 HD2 -0.01 0.08 0.16 -0.04 3.68 3.86 1c3cA1 PRO 271 HD3 -0.01 0.33 0.20 -0.04 3.65 4.14 1c3cA1 ILE 272 H 0.01 0.61 -0.05 -0.55 8.25 8.27 1c3cA1 ILE 272 HA 0.00 0.05 0.22 -0.75 4.18 3.70 1c3cA1 ILE 272 HB 0.03 0.03 0.12 -0.04 1.89 2.02 1c3cA1 ILE 272 HG12 -0.00 0.09 -0.06 -0.04 1.49 1.47 1c3cA1 ILE 272 HG13 0.00 0.04 0.03 -0.04 1.21 1.24 1c3cA1 ILE 272 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 1c3cA1 ILE 272 HD13 -0.00 -0.00 -0.07 -0.04 0.88 0.77 1c3cA1 THR 273 H 0.02 0.19 -0.05 -0.55 8.28 7.90 1c3cA1 THR 273 HA 0.03 0.09 0.48 -0.75 4.39 4.24 1c3cA1 THR 273 HB 0.00 -0.00 0.04 -0.04 4.32 4.31 1c3cA1 THR 273 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.10 1c3cA1 CYS 274 H -0.01 0.13 -0.25 -0.55 8.50 7.82 1c3cA1 CYS 274 HA -0.05 0.04 0.43 -0.75 4.58 4.24 1c3cA1 CYS 274 HB2 -0.03 0.08 0.10 -0.04 2.97 3.08 1c3cA1 CYS 274 HB3 -0.05 0.12 0.09 -0.04 2.97 3.08 1c3cA1 GLU 275 H -0.02 0.45 -0.13 -0.55 8.60 8.36 1c3cA1 GLU 275 HA -0.04 0.02 0.51 -0.75 4.29 4.03 1c3cA1 GLU 275 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 1c3cA1 GLU 275 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.90 1c3cA1 GLU 275 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 1c3cA1 GLU 275 HG3 -0.03 0.10 0.02 -0.04 2.34 2.39 1c3cA1 ARG 276 H -0.01 0.58 -0.15 -0.55 8.46 8.34 1c3cA1 ARG 276 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 1c3cA1 ARG 276 HB2 0.03 -0.00 0.11 -0.04 1.90 2.00 1c3cA1 ARG 276 HB3 0.03 0.15 0.19 -0.04 1.80 2.13 1c3cA1 ARG 276 HG2 -0.11 -0.02 -0.26 -0.04 1.67 1.24 1c3cA1 ARG 276 HG3 -0.08 -0.05 0.00 -0.04 1.67 1.50 1c3cA1 ARG 276 HD2 0.23 0.02 -0.03 -0.04 3.22 3.40 1c3cA1 ARG 276 HD3 0.06 0.00 -0.05 -0.04 3.22 3.18 1c3cA1 LEU 277 H -0.03 0.60 -0.08 -0.55 8.37 8.31 1c3cA1 LEU 277 HA -0.05 -0.00 0.51 -0.75 4.35 4.05 1c3cA1 LEU 277 HB2 -0.07 0.09 0.13 -0.04 1.64 1.75 1c3cA1 LEU 277 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.44 1c3cA1 LEU 277 HG -0.05 0.19 0.05 -0.04 1.64 1.78 1c3cA1 LEU 277 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.67 1c3cA1 LEU 277 HD23 -0.10 -0.01 0.04 -0.04 0.89 0.78 1c3cA1 THR 278 H -0.06 0.50 -0.26 -0.55 8.28 7.92 1c3cA1 THR 278 HA -0.06 -0.01 0.44 -0.75 4.39 4.01 1c3cA1 THR 278 HB -0.05 0.13 0.17 -0.04 4.32 4.53 1c3cA1 THR 278 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 1c3cA1 GLY 279 H -0.05 0.54 -0.08 -0.55 8.43 8.29 1c3cA1 GLY 279 HA2 -0.05 -0.02 0.43 -0.51 4.01 3.86 1c3cA1 GLY 279 HA3 -0.06 0.05 0.32 -0.51 4.01 3.81 1c3cA1 LEU 280 H -0.10 0.60 -0.11 -0.55 8.37 8.22 1c3cA1 LEU 280 HA -0.11 -0.03 0.43 -0.75 4.35 3.89 1c3cA1 LEU 280 HB2 -0.09 0.12 0.17 -0.04 1.64 1.79 1c3cA1 LEU 280 HB3 -0.09 -0.04 0.04 -0.04 1.64 1.51 1c3cA1 LEU 280 HG -0.30 0.15 0.04 -0.04 1.64 1.49 1c3cA1 LEU 280 HD13 -0.41 -0.00 -0.04 -0.04 0.93 0.44 1c3cA1 LEU 280 HD23 -0.44 -0.02 -0.01 -0.04 0.89 0.37 1c3cA1 SER 281 H -0.07 0.56 -0.21 -0.55 8.46 8.20 1c3cA1 SER 281 HA -0.05 -0.04 0.44 -0.75 4.49 4.09 1c3cA1 SER 281 HB2 -0.05 0.08 0.11 -0.04 3.95 4.04 1c3cA1 SER 281 HB3 -0.05 0.17 0.12 -0.04 3.93 4.13 1c3cA1 ARG 282 H -0.07 0.44 -0.19 -0.55 8.46 8.10 1c3cA1 ARG 282 HA -0.07 0.00 0.56 -0.75 4.34 4.08 1c3cA1 ARG 282 HB2 -0.07 0.20 0.14 -0.04 1.90 2.12 1c3cA1 ARG 282 HB3 -0.07 -0.08 0.02 -0.04 1.80 1.64 1c3cA1 ARG 282 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.57 1c3cA1 ARG 282 HG3 -0.05 0.22 0.11 -0.04 1.67 1.90 1c3cA1 ARG 282 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.17 1c3cA1 ARG 282 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.10 1c3cA1 MET 283 H -0.12 0.40 -0.17 -0.55 8.47 8.04 1c3cA1 MET 283 HA -0.30 0.02 0.55 -0.75 4.52 4.03 1c3cA1 MET 283 HB2 -0.12 0.16 0.14 -0.04 2.15 2.29 1c3cA1 MET 283 HB3 -0.31 -0.05 -0.02 -0.04 2.03 1.62 1c3cA1 MET 283 HG2 -0.09 0.09 0.02 -0.04 2.63 2.61 1c3cA1 MET 283 HG3 -0.05 -0.01 0.00 -0.04 2.56 2.46 1c3cA1 MET 283 HE3 -0.15 -0.01 -0.01 -0.04 2.10 1.89 1c3cA1 MET 284 H -0.11 0.49 -0.09 -0.55 8.47 8.21 1c3cA1 MET 284 HA 0.07 0.00 0.36 -0.75 4.52 4.21 1c3cA1 MET 284 HB2 -0.03 0.13 0.21 -0.04 2.15 2.42 1c3cA1 MET 284 HB3 0.03 -0.05 0.01 -0.04 2.03 1.99 1c3cA1 MET 284 HG2 0.01 0.20 0.01 -0.04 2.63 2.81 1c3cA1 MET 284 HG3 0.02 -0.04 -0.02 -0.04 2.56 2.47 1c3cA1 MET 284 HE3 0.09 0.02 -0.07 -0.04 2.10 2.10 1c3cA1 ARG 285 H -0.09 0.57 -0.13 -0.55 8.46 8.27 1c3cA1 ARG 285 HA -0.02 0.02 0.55 -0.75 4.34 4.14 1c3cA1 ARG 285 HB2 -0.03 -0.07 0.11 -0.04 1.90 1.87 1c3cA1 ARG 285 HB3 -0.04 0.05 0.11 -0.04 1.80 1.88 1c3cA1 ARG 285 HG2 -0.06 0.12 0.17 -0.04 1.67 1.86 1c3cA1 ARG 285 HG3 -0.06 0.01 -0.08 -0.04 1.67 1.50 1c3cA1 ARG 285 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.09 1c3cA1 ARG 285 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 1c3cA1 ALA 286 H -0.21 0.39 -0.37 -0.55 8.40 7.66 1c3cA1 ALA 286 HA -0.08 -0.04 0.37 -0.75 4.34 3.83 1c3cA1 ALA 286 HB3 -0.24 0.04 0.13 -0.04 1.41 1.31 1c3cA1 TYR 287 H -0.24 0.45 -0.37 -0.55 8.29 7.58 1c3cA1 TYR 287 HA -0.00 0.01 0.48 -0.75 4.56 4.28 1c3cA1 TYR 287 HB2 0.03 0.21 0.05 -0.04 3.06 3.31 1c3cA1 TYR 287 HB3 0.04 -0.12 0.06 -0.04 2.98 2.92 1c3cA1 TYR 287 HD2 0.01 -0.03 -0.02 -0.04 7.15 7.07 1c3cA1 TYR 287 HE2 0.00 -0.02 -0.19 -0.04 6.85 6.61 1c3cA1 VAL 288 H 0.06 0.52 -0.35 -0.55 8.24 7.92 1c3cA1 VAL 288 HA 0.09 0.01 0.34 -0.75 4.13 3.82 1c3cA1 VAL 288 HB 0.02 0.11 0.15 -0.04 2.12 2.36 1c3cA1 VAL 288 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1c3cA1 VAL 288 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 1c3cA1 ASP 289 H 0.03 0.29 -0.09 -0.55 8.40 8.09 1c3cA1 ASP 289 HA 0.03 0.00 0.26 -0.75 4.63 4.17 1c3cA1 ASP 289 HB2 0.01 0.15 0.14 -0.04 2.71 2.96 1c3cA1 ASP 289 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1c3cA1 PRO 290 HA 0.01 0.01 0.33 -0.51 4.44 4.28 1c3cA1 PRO 290 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.22 1c3cA1 PRO 290 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 1c3cA1 PRO 290 HG2 0.10 0.18 0.06 -0.04 2.03 2.32 1c3cA1 PRO 290 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 1c3cA1 PRO 290 HD2 0.06 0.09 -0.29 -0.04 3.68 3.49 1c3cA1 PRO 290 HD3 0.02 0.10 0.10 -0.04 3.65 3.83 1c3cA1 SER 291 H 0.08 0.48 -0.32 -0.55 8.46 8.15 1c3cA1 SER 291 HA 0.07 -0.04 0.36 -0.75 4.49 4.12 1c3cA1 SER 291 HB2 0.11 0.17 0.16 -0.04 3.95 4.35 1c3cA1 SER 291 HB3 0.15 -0.11 -0.01 -0.04 3.93 3.92 1c3cA1 LEU 292 H 0.06 0.57 -0.12 -0.55 8.37 8.34 1c3cA1 LEU 292 HA 0.07 0.01 0.50 -0.75 4.35 4.18 1c3cA1 LEU 292 HB2 0.04 0.12 0.12 -0.04 1.64 1.88 1c3cA1 LEU 292 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 1c3cA1 LEU 292 HG 0.06 0.07 -0.00 -0.04 1.64 1.73 1c3cA1 LEU 292 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.83 1c3cA1 LEU 292 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1c3cA1 GLU 293 H 0.04 0.59 -0.08 -0.55 8.60 8.60 1c3cA1 GLU 293 HA 0.04 0.02 0.49 -0.75 4.29 4.09 1c3cA1 GLU 293 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 1c3cA1 GLU 293 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 1c3cA1 GLU 293 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1c3cA1 GLU 293 HG3 0.02 0.18 0.01 -0.04 2.34 2.51 1c3cA1 ASN 294 H 0.04 0.39 -0.48 -0.55 8.53 7.94 1c3cA1 ASN 294 HA 0.03 -0.03 0.27 -0.75 4.76 4.28 1c3cA1 ASN 294 HB2 0.05 0.30 0.07 -0.04 2.88 3.25 1c3cA1 ASN 294 HB3 0.03 -0.13 0.03 -0.04 2.79 2.68 1c3cA1 ASN 294 HD21 -0.03 -0.08 -0.04 -0.04 7.03 6.84 1c3cA1 ASN 294 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1c3cA1 ILE 295 H 0.05 0.45 -0.53 -0.55 8.25 7.67 1c3cA1 ILE 295 HA 0.04 -0.10 0.51 -0.75 4.18 3.88 1c3cA1 ILE 295 HB 0.05 0.17 0.10 -0.04 1.89 2.16 1c3cA1 ILE 295 HG12 0.08 -0.21 -0.42 -0.04 1.49 0.90 1c3cA1 ILE 295 HG13 0.07 0.16 -0.01 -0.04 1.21 1.38 1c3cA1 ILE 295 HG23 0.04 -0.04 -0.07 -0.04 0.93 0.81 1c3cA1 ILE 295 HD13 0.07 0.01 0.05 -0.04 0.88 0.96 1c3cA1 ALA 296 H 0.05 0.31 -0.22 -0.55 8.40 7.99 1c3cA1 ALA 296 HA 0.06 0.13 0.42 -0.75 4.34 4.19 1c3cA1 ALA 296 HB3 0.07 0.01 0.11 -0.04 1.41 1.55 1c3cA1 LEU 297 H 0.06 0.48 -0.11 -0.55 8.37 8.26 1c3cA1 LEU 297 HA 0.08 -0.04 0.51 -0.75 4.35 4.16 1c3cA1 LEU 297 HB2 0.05 0.09 0.03 -0.04 1.64 1.77 1c3cA1 LEU 297 HB3 0.07 -0.24 0.02 -0.04 1.64 1.44 1c3cA1 LEU 297 HG -0.00 0.29 0.01 -0.04 1.64 1.90 1c3cA1 LEU 297 HD13 -0.15 -0.02 0.05 -0.04 0.93 0.77 1c3cA1 LEU 297 HD23 0.08 -0.03 0.01 -0.04 0.89 0.90 1c3cA1 TRP 298 H 0.21 -0.00 0.10 -0.55 7.97 7.73 1c3cA1 TRP 298 HA -0.16 0.11 0.46 -0.75 4.62 4.28 1c3cA1 TRP 298 HB2 -0.00 -0.07 0.08 -0.04 3.23 3.20 1c3cA1 TRP 298 HB3 -0.11 0.03 -0.03 -0.04 3.23 3.08 1c3cA1 TRP 298 HD1 -0.05 0.13 -0.14 -0.04 7.22 7.12 1c3cA1 TRP 298 HE1 -0.03 0.05 0.01 -0.04 10.20 10.20 1c3cA1 TRP 298 HE3 0.03 -0.01 0.02 -0.04 7.59 7.58 1c3cA1 TRP 298 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1c3cA1 TRP 298 HZ3 0.02 0.00 0.02 -0.04 7.13 7.13 1c3cA1 TRP 298 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1c3cA1 HIS 299 H -0.14 0.17 0.19 -0.55 8.41 8.08 1c3cA1 HIS 299 HA 0.04 0.08 0.36 -0.75 4.63 4.35 1c3cA1 HIS 299 HB2 0.10 0.09 -0.06 -0.04 3.26 3.35 1c3cA1 HIS 299 HB3 0.04 -0.02 0.22 -0.04 3.20 3.40 1c3cA1 HIS 299 HD2 0.12 0.01 -0.09 -0.04 6.97 6.98 1c3cA1 HIS 299 HE1 -0.07 0.03 0.02 -0.04 7.75 7.68 1c3cA1 GLU 300 H 0.18 0.11 0.23 -0.55 8.60 8.57 1c3cA1 GLU 300 HA 0.06 0.14 0.61 -0.75 4.29 4.35 1c3cA1 GLU 300 HB2 0.04 0.02 0.20 -0.04 2.09 2.31 1c3cA1 GLU 300 HB3 0.02 -0.13 0.28 -0.04 1.99 2.11 1c3cA1 GLU 300 HG2 0.00 0.03 0.12 -0.04 2.34 2.45 1c3cA1 GLU 300 HG3 0.02 0.07 0.10 -0.04 2.34 2.49 1c3cA1 ARG 301 H 0.14 0.40 -0.08 -0.55 8.46 8.36 1c3cA1 ARG 301 HA 0.07 0.03 -0.01 -0.75 4.34 3.67 1c3cA1 ARG 301 HB2 0.07 0.05 0.11 -0.04 1.90 2.09 1c3cA1 ARG 301 HB3 0.03 0.09 0.29 -0.04 1.80 2.17 1c3cA1 ARG 301 HG2 0.03 -0.05 -0.02 -0.04 1.67 1.59 1c3cA1 ARG 301 HG3 0.04 -0.06 -0.13 -0.04 1.67 1.49 1c3cA1 ARG 301 HD2 0.03 -0.05 -0.18 -0.04 3.22 2.98 1c3cA1 ARG 301 HD3 0.05 -0.08 -0.74 -0.04 3.22 2.41 1c3cA1 ASP 302 H 0.06 0.12 0.21 -0.55 8.40 8.25 1c3cA1 ASP 302 HA -0.00 0.22 0.41 -0.75 4.63 4.51 1c3cA1 ASP 302 HB2 -0.23 -0.00 0.25 -0.04 2.71 2.69 1c3cA1 ASP 302 HB3 -0.11 0.12 0.19 -0.04 2.70 2.86 1c3cA1 ILE 303 H -0.09 0.22 0.15 -0.55 8.25 7.98 1c3cA1 ILE 303 HA -0.19 0.19 0.77 -0.75 4.18 4.19 1c3cA1 ILE 303 HB -0.05 0.05 0.02 -0.04 1.89 1.86 1c3cA1 ILE 303 HG12 -0.18 -0.01 0.14 -0.04 1.49 1.40 1c3cA1 ILE 303 HG13 -0.33 -0.02 0.15 -0.04 1.21 0.97 1c3cA1 ILE 303 HG23 -0.09 0.02 0.04 -0.04 0.93 0.86 1c3cA1 ILE 303 HD13 -0.05 0.01 0.02 -0.04 0.88 0.82 1c3cA1 SER 304 H -0.12 0.12 -0.22 -0.55 8.46 7.69 1c3cA1 SER 304 HA -0.14 0.08 0.22 -0.75 4.49 3.89 1c3cA1 SER 304 HB2 -0.11 0.08 0.02 -0.04 3.95 3.90 1c3cA1 SER 304 HB3 -0.19 0.01 0.09 -0.04 3.93 3.80 1c3cA1 HIS 305 H 0.03 0.13 -0.23 -0.55 8.41 7.80 1c3cA1 HIS 305 HA -0.09 0.09 0.44 -0.75 4.63 4.32 1c3cA1 HIS 305 HB2 -0.11 0.04 0.07 -0.04 3.26 3.22 1c3cA1 HIS 305 HB3 -0.07 0.10 0.10 -0.04 3.20 3.30 1c3cA1 HIS 305 HD2 -0.06 0.04 0.06 -0.04 6.97 6.96 1c3cA1 HIS 305 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.58 1c3cA1 SER 306 H -0.66 0.51 -0.32 -0.55 8.46 7.44 1c3cA1 SER 306 HA -0.27 0.04 0.22 -0.75 4.49 3.73 1c3cA1 SER 306 HB2 -0.40 -0.05 0.10 -0.04 3.95 3.56 1c3cA1 SER 306 HB3 -0.28 0.15 0.18 -0.04 3.93 3.93 1c3cA1 SER 307 H -0.16 0.24 -0.06 -0.55 8.46 7.94 1c3cA1 SER 307 HA -0.05 0.06 0.46 -0.75 4.49 4.20 1c3cA1 SER 307 HB2 0.03 0.02 0.05 -0.04 3.95 4.02 1c3cA1 SER 307 HB3 -0.05 -0.02 0.11 -0.04 3.93 3.94 1c3cA1 VAL 308 H -0.08 0.25 -0.23 -0.55 8.24 7.62 1c3cA1 VAL 308 HA -0.00 0.05 0.41 -0.75 4.13 3.84 1c3cA1 VAL 308 HB -0.07 0.11 0.13 -0.04 2.12 2.25 1c3cA1 VAL 308 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.72 1c3cA1 VAL 308 HG23 -0.05 0.03 0.02 -0.04 0.95 0.90 1c3cA1 GLU 309 H -0.22 0.60 -0.08 -0.55 8.60 8.35 1c3cA1 GLU 309 HA -0.62 -0.06 0.33 -0.75 4.29 3.18 1c3cA1 GLU 309 HB2 -0.41 0.07 0.12 -0.04 2.09 1.83 1c3cA1 GLU 309 HB3 -1.49 -0.03 0.06 -0.04 1.99 0.49 1c3cA1 GLU 309 HG2 -0.92 -0.02 0.01 -0.04 2.34 1.36 1c3cA1 GLU 309 HG3 -0.30 0.06 0.06 -0.04 2.34 2.12 1c3cA1 ARG 310 H -0.16 0.40 -0.35 -0.55 8.46 7.80 1c3cA1 ARG 310 HA -0.17 0.01 0.43 -0.75 4.34 3.85 1c3cA1 ARG 310 HB2 -0.18 0.16 0.11 -0.04 1.90 1.95 1c3cA1 ARG 310 HB3 -0.24 -0.04 0.02 -0.04 1.80 1.50 1c3cA1 ARG 310 HG2 -0.08 -0.06 0.02 -0.04 1.67 1.51 1c3cA1 ARG 310 HG3 -0.10 0.23 0.05 -0.04 1.67 1.80 1c3cA1 ARG 310 HD2 -0.09 0.00 0.00 -0.04 3.22 3.09 1c3cA1 ARG 310 HD3 -0.10 -0.01 -0.00 -0.04 3.22 3.06 1c3cA1 TYR 311 H 0.07 0.36 -0.17 -0.55 8.29 8.01 1c3cA1 TYR 311 HA -0.15 0.10 0.77 -0.75 4.56 4.53 1c3cA1 TYR 311 HB2 -0.13 0.10 0.22 -0.04 3.06 3.21 1c3cA1 TYR 311 HB3 -0.10 -0.04 0.01 -0.04 2.98 2.81 1c3cA1 TYR 311 HD2 -0.06 0.13 0.08 -0.04 7.15 7.27 1c3cA1 TYR 311 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.73 1c3cA1 VAL 312 H -0.15 0.52 0.12 -0.55 8.24 8.19 1c3cA1 VAL 312 HA -0.62 0.01 0.13 -0.75 4.13 2.90 1c3cA1 VAL 312 HB -0.18 -0.02 0.07 -0.04 2.12 1.95 1c3cA1 VAL 312 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.80 1c3cA1 VAL 312 HG23 -0.11 0.02 0.03 -0.04 0.95 0.86 1c3cA1 PHE 313 H -0.25 0.49 0.02 -0.55 8.34 8.05 1c3cA1 PHE 313 HA -0.20 0.01 0.35 -0.75 4.62 4.02 1c3cA1 PHE 313 HB2 -0.33 0.18 0.14 -0.04 3.15 3.10 1c3cA1 PHE 313 HB3 -0.32 -0.02 -0.00 -0.04 3.06 2.67 1c3cA1 PHE 313 HD2 0.04 -0.02 -0.04 -0.04 7.28 7.21 1c3cA1 PHE 313 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.37 1c3cA1 PHE 313 HZ -0.16 -0.03 -0.01 -0.04 7.32 7.08 1c3cA1 PRO 314 HA -2.40 0.04 0.48 -0.51 4.44 2.05 1c3cA1 PRO 314 HB2 -0.43 0.03 -0.04 -0.04 2.28 1.81 1c3cA1 PRO 314 HB3 -0.80 -0.01 0.10 -0.04 2.02 1.27 1c3cA1 PRO 314 HG2 -0.33 0.23 0.09 -0.04 2.03 1.98 1c3cA1 PRO 314 HG3 -0.33 -0.02 0.08 -0.04 2.03 1.71 1c3cA1 PRO 314 HD2 -0.37 0.13 -0.42 -0.04 3.68 2.98 1c3cA1 PRO 314 HD3 -0.50 0.06 0.08 -0.04 3.65 3.26 1c3cA1 ASP 315 H -0.35 0.54 -0.22 -0.55 8.40 7.83 1c3cA1 ASP 315 HA -0.10 0.05 0.34 -0.75 4.63 4.16 1c3cA1 ASP 315 HB2 -0.31 0.09 0.05 -0.04 2.71 2.49 1c3cA1 ASP 315 HB3 0.05 -0.07 0.01 -0.04 2.70 2.64 1c3cA1 ALA 316 H -0.27 0.78 -0.01 -0.55 8.40 8.35 1c3cA1 ALA 316 HA 0.16 0.00 0.29 -0.75 4.34 4.04 1c3cA1 ALA 316 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1c3cA1 THR 317 H -0.04 0.41 -0.21 -0.55 8.28 7.89 1c3cA1 THR 317 HA 0.16 0.04 0.27 -0.75 4.39 4.11 1c3cA1 THR 317 HB 0.33 -0.06 0.01 -0.04 4.32 4.55 1c3cA1 THR 317 HG23 0.34 0.01 0.02 -0.04 1.22 1.55 1c3cA1 GLN 318 H 0.02 0.56 -0.16 -0.55 8.47 8.35 1c3cA1 GLN 318 HA 0.25 -0.03 0.47 -0.75 4.36 4.30 1c3cA1 GLN 318 HB2 0.06 0.15 0.11 -0.04 2.15 2.43 1c3cA1 GLN 318 HB3 0.16 -0.05 -0.05 -0.04 2.02 2.04 1c3cA1 GLN 318 HG2 0.28 -0.14 -0.11 -0.04 2.40 2.39 1c3cA1 GLN 318 HG3 0.13 0.14 0.07 -0.04 2.39 2.69 1c3cA1 GLN 318 HE21 0.04 -0.05 -0.07 -0.04 6.97 6.85 1c3cA1 GLN 318 HE22 -0.22 0.10 -0.05 -0.04 7.69 7.48 1c3cA1 THR 319 H 0.11 0.60 -0.17 -0.55 8.28 8.27 1c3cA1 THR 319 HA 0.13 0.03 0.41 -0.75 4.39 4.21 1c3cA1 THR 319 HB 0.15 0.07 0.13 -0.04 4.32 4.63 1c3cA1 THR 319 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1c3cA1 LEU 320 H 0.13 0.64 -0.10 -0.55 8.37 8.49 1c3cA1 LEU 320 HA 0.06 -0.01 0.46 -0.75 4.35 4.11 1c3cA1 LEU 320 HB2 0.08 0.18 0.17 -0.04 1.64 2.03 1c3cA1 LEU 320 HB3 0.11 0.04 0.04 -0.04 1.64 1.78 1c3cA1 LEU 320 HG 0.04 0.04 0.06 -0.04 1.64 1.73 1c3cA1 LEU 320 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1c3cA1 LEU 320 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 1c3cA1 TYR 321 H 0.26 0.52 -0.22 -0.55 8.29 8.30 1c3cA1 TYR 321 HA 0.04 -0.02 0.49 -0.75 4.56 4.32 1c3cA1 TYR 321 HB2 0.10 0.06 0.15 -0.04 3.06 3.33 1c3cA1 TYR 321 HB3 0.13 0.11 0.22 -0.04 2.98 3.39 1c3cA1 TYR 321 HD2 0.08 0.03 -0.01 -0.04 7.15 7.20 1c3cA1 TYR 321 HE2 0.05 0.09 -0.07 -0.04 6.85 6.88 1c3cA1 TYR 322 H 0.27 0.67 -0.05 -0.55 8.29 8.63 1c3cA1 TYR 322 HA -0.13 -0.03 0.44 -0.75 4.56 4.09 1c3cA1 TYR 322 HB2 0.11 0.29 0.23 -0.04 3.06 3.65 1c3cA1 TYR 322 HB3 0.02 0.08 0.23 -0.04 2.98 3.27 1c3cA1 TYR 322 HD2 -0.02 0.05 -0.11 -0.04 7.15 7.03 1c3cA1 TYR 322 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1c3cA1 MET 323 H 0.06 0.58 -0.19 -0.55 8.47 8.37 1c3cA1 MET 323 HA -0.14 -0.03 0.38 -0.75 4.52 3.98 1c3cA1 MET 323 HB2 -0.03 0.13 0.17 -0.04 2.15 2.39 1c3cA1 MET 323 HB3 -0.09 -0.08 -0.01 -0.04 2.03 1.81 1c3cA1 MET 323 HG2 -0.01 -0.07 0.04 -0.04 2.63 2.54 1c3cA1 MET 323 HG3 0.05 0.21 0.04 -0.04 2.56 2.83 1c3cA1 MET 323 HE3 -0.05 0.03 0.03 -0.04 2.10 2.07 1c3cA1 ILE 324 H -0.14 0.66 -0.06 -0.55 8.25 8.15 1c3cA1 ILE 324 HA -0.36 -0.00 0.45 -0.75 4.18 3.51 1c3cA1 ILE 324 HB -0.13 0.08 0.17 -0.04 1.89 1.97 1c3cA1 ILE 324 HG12 -0.02 -0.06 -0.00 -0.04 1.49 1.37 1c3cA1 ILE 324 HG13 -0.05 0.09 0.05 -0.04 1.21 1.26 1c3cA1 ILE 324 HG23 -0.08 -0.03 -0.29 -0.04 0.93 0.49 1c3cA1 ILE 324 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 1c3cA1 VAL 325 H -0.41 0.66 -0.01 -0.55 8.24 7.93 1c3cA1 VAL 325 HA -0.26 0.01 0.40 -0.75 4.13 3.52 1c3cA1 VAL 325 HB -0.47 0.11 0.14 -0.04 2.12 1.85 1c3cA1 VAL 325 HG13 -0.20 -0.02 -0.08 -0.04 0.97 0.63 1c3cA1 VAL 325 HG23 -0.65 0.01 0.06 -0.04 0.95 0.33 1c3cA1 THR 326 H -0.46 0.60 -0.20 -0.55 8.28 7.67 1c3cA1 THR 326 HA -0.28 0.00 0.40 -0.75 4.39 3.75 1c3cA1 THR 326 HB -0.45 0.07 0.18 -0.04 4.32 4.09 1c3cA1 THR 326 HG23 -0.20 -0.04 -0.08 -0.04 1.22 0.87 1c3cA1 ALA 327 H -0.37 0.75 -0.01 -0.55 8.40 8.22 1c3cA1 ALA 327 HA -0.21 -0.06 0.44 -0.75 4.34 3.75 1c3cA1 ALA 327 HB3 -0.52 0.01 0.10 -0.04 1.41 0.96 1c3cA1 THR 328 H -0.51 0.62 -0.24 -0.55 8.28 7.60 1c3cA1 THR 328 HA 0.06 -0.01 0.53 -0.75 4.39 4.22 1c3cA1 THR 328 HB -0.14 0.18 0.16 -0.04 4.32 4.47 1c3cA1 THR 328 HG23 0.11 -0.03 -0.08 -0.04 1.22 1.18 1c3cA1 ASN 329 H -0.14 0.50 -0.11 -0.55 8.53 8.24 1c3cA1 ASN 329 HA -0.00 0.02 0.47 -0.75 4.76 4.49 1c3cA1 ASN 329 HB2 -0.07 0.01 0.11 -0.04 2.88 2.89 1c3cA1 ASN 329 HB3 -0.09 0.09 0.14 -0.04 2.79 2.89 1c3cA1 ASN 329 HD21 -0.02 -0.02 -0.10 -0.04 7.03 6.85 1c3cA1 ASN 329 HD22 -0.03 0.00 -0.17 -0.04 7.74 7.50 1c3cA1 VAL 330 H -0.07 0.60 -0.05 -0.55 8.24 8.17 1c3cA1 VAL 330 HA 0.02 0.00 0.49 -0.75 4.13 3.88 1c3cA1 VAL 330 HB -0.04 0.12 0.18 -0.04 2.12 2.34 1c3cA1 VAL 330 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.81 1c3cA1 VAL 330 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 1c3cA1 VAL 331 H 0.10 0.57 -0.14 -0.55 8.24 8.23 1c3cA1 VAL 331 HA 0.21 -0.00 0.24 -0.75 4.13 3.82 1c3cA1 VAL 331 HB 0.35 0.08 0.13 -0.04 2.12 2.64 1c3cA1 VAL 331 HG13 0.31 -0.01 -0.12 -0.04 0.97 1.10 1c3cA1 VAL 331 HG23 0.31 0.00 0.01 -0.04 0.95 1.23 1c3cA1 ARG 332 H 0.12 0.59 -0.08 -0.55 8.46 8.54 1c3cA1 ARG 332 HA 0.12 -0.02 0.41 -0.75 4.34 4.09 1c3cA1 ARG 332 HB2 0.09 0.06 0.14 -0.04 1.90 2.15 1c3cA1 ARG 332 HB3 0.05 0.03 0.11 -0.04 1.80 1.95 1c3cA1 ARG 332 HG2 0.05 0.01 -0.09 -0.04 1.67 1.61 1c3cA1 ARG 332 HG3 0.07 -0.05 0.06 -0.04 1.67 1.70 1c3cA1 ARG 332 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 1c3cA1 ARG 332 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.14 1c3cA1 ASN 333 H 0.06 0.45 -0.26 -0.55 8.53 8.23 1c3cA1 ASN 333 HA 0.04 0.15 0.76 -0.75 4.76 4.96 1c3cA1 ASN 333 HB2 0.01 0.12 0.09 -0.04 2.88 3.05 1c3cA1 ASN 333 HB3 -0.01 -0.10 0.13 -0.04 2.79 2.76 1c3cA1 ASN 333 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.90 1c3cA1 ASN 333 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 1c3cA1 MET 334 H 0.10 0.32 -0.11 -0.55 8.47 8.22 1c3cA1 MET 334 HA 0.07 0.01 0.44 -0.75 4.52 4.28 1c3cA1 MET 334 HB2 0.09 -0.05 -0.09 -0.04 2.15 2.06 1c3cA1 MET 334 HB3 0.10 0.05 0.08 -0.04 2.03 2.22 1c3cA1 MET 334 HG2 0.17 0.23 0.06 -0.04 2.63 3.05 1c3cA1 MET 334 HG3 0.13 -0.07 -0.29 -0.04 2.56 2.29 1c3cA1 MET 334 HE3 0.40 0.01 -0.05 -0.04 2.10 2.41 1c3cA1 LYS 335 H 0.06 0.45 0.27 -0.55 8.42 8.64 1c3cA1 LYS 335 HA 0.05 0.13 0.81 -0.75 4.32 4.55 1c3cA1 VAL 336 H -0.00 0.21 0.14 -0.55 8.24 8.05 1c3cA1 VAL 336 HA -0.22 0.23 0.93 -0.75 4.13 4.31 1c3cA1 VAL 336 HB -0.29 -0.03 0.14 -0.04 2.12 1.91 1c3cA1 VAL 336 HG13 -0.95 -0.03 -0.12 -0.04 0.97 -0.17 1c3cA1 VAL 336 HG23 -0.19 0.04 -0.20 -0.04 0.95 0.56 1c3cA1 ASN 337 H -0.19 0.87 0.21 -0.55 8.53 8.88 1c3cA1 ASN 337 HA -0.05 0.05 0.66 -0.75 4.76 4.67 1c3cA1 ASN 337 HB2 -0.08 0.15 0.29 -0.04 2.88 3.20 1c3cA1 ASN 337 HB3 -0.04 -0.14 0.15 -0.04 2.79 2.71 1c3cA1 ASN 337 HD21 -0.00 -0.04 -0.27 -0.04 7.03 6.68 1c3cA1 ASN 337 HD22 -0.03 0.36 -0.29 -0.04 7.74 7.74 1c3cA1 GLU 338 H -0.04 0.31 0.18 -0.55 8.60 8.51 1c3cA1 GLU 338 HA -0.10 0.10 0.17 -0.75 4.29 3.70 1c3cA1 GLU 338 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 1c3cA1 GLU 338 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 1c3cA1 GLU 338 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1c3cA1 GLU 338 HG3 0.06 0.12 0.04 -0.04 2.34 2.53 1c3cA1 GLU 339 H -0.01 0.10 -0.05 -0.55 8.60 8.10 1c3cA1 GLU 339 HA 0.01 0.09 0.47 -0.75 4.29 4.10 1c3cA1 GLU 339 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1c3cA1 GLU 339 HB3 0.00 0.02 0.08 -0.04 1.99 2.04 1c3cA1 GLU 339 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1c3cA1 GLU 339 HG3 0.01 0.03 -0.13 -0.04 2.34 2.20 1c3cA1 ARG 340 H -0.02 0.09 -0.22 -0.55 8.46 7.76 1c3cA1 ARG 340 HA -0.01 0.02 0.56 -0.75 4.34 4.16 1c3cA1 ARG 340 HB2 -0.02 -0.07 0.12 -0.04 1.90 1.89 1c3cA1 ARG 340 HB3 -0.04 0.13 0.17 -0.04 1.80 2.02 1c3cA1 ARG 340 HG2 -0.02 0.33 -0.04 -0.04 1.67 1.90 1c3cA1 ARG 340 HG3 -0.02 -0.08 -0.19 -0.04 1.67 1.34 1c3cA1 ARG 340 HD2 0.00 -0.15 0.08 -0.04 3.22 3.11 1c3cA1 ARG 340 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.15 1c3cA1 MET 341 H -0.07 0.49 -0.06 -0.55 8.47 8.28 1c3cA1 MET 341 HA -0.06 -0.00 0.49 -0.75 4.52 4.19 1c3cA1 MET 341 HB2 -0.08 0.11 0.20 -0.04 2.15 2.33 1c3cA1 MET 341 HB3 -0.07 0.01 0.13 -0.04 2.03 2.05 1c3cA1 MET 341 HG2 -0.19 -0.07 0.05 -0.04 2.63 2.38 1c3cA1 MET 341 HG3 -0.20 0.20 0.09 -0.04 2.56 2.61 1c3cA1 MET 341 HE3 -1.27 0.04 -0.07 -0.04 2.10 0.77 1c3cA1 LYS 342 H -0.01 0.50 -0.13 -0.55 8.42 8.22 1c3cA1 LYS 342 HA 0.02 0.01 0.42 -0.75 4.32 4.02 1c3cA1 LYS 342 HB2 0.02 0.06 0.17 -0.04 1.87 2.08 1c3cA1 LYS 342 HB3 0.02 0.07 0.19 -0.04 1.79 2.02 1c3cA1 LYS 342 HG2 0.05 -0.03 -0.11 -0.04 1.46 1.33 1c3cA1 LYS 342 HG3 0.05 -0.04 0.07 -0.04 1.46 1.50 1c3cA1 LYS 342 HD2 0.04 0.01 0.05 -0.04 1.69 1.74 1c3cA1 LYS 342 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 1c3cA1 LYS 342 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 1c3cA1 LYS 342 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 1c3cA1 LYS 343 H 0.01 0.60 -0.06 -0.55 8.42 8.42 1c3cA1 LYS 343 HA 0.04 -0.03 0.44 -0.75 4.32 4.01 1c3cA1 LYS 343 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 1c3cA1 LYS 343 HB3 0.01 0.12 0.24 -0.04 1.79 2.12 1c3cA1 LYS 343 HG2 0.03 0.05 -0.15 -0.04 1.46 1.35 1c3cA1 LYS 343 HG3 0.04 -0.07 0.04 -0.04 1.46 1.42 1c3cA1 LYS 343 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 1c3cA1 LYS 343 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1c3cA1 ASN 344 H 0.01 0.66 -0.19 -0.55 8.53 8.46 1c3cA1 ASN 344 HA 0.06 0.02 0.27 -0.75 4.76 4.35 1c3cA1 ASN 344 HB2 -0.02 0.11 0.17 -0.04 2.88 3.10 1c3cA1 ASN 344 HB3 0.03 -0.10 0.08 -0.04 2.79 2.76 1c3cA1 ASN 344 HD21 0.01 0.37 0.07 -0.04 7.03 7.44 1c3cA1 ASN 344 HD22 -0.00 -0.14 -0.02 -0.04 7.74 7.54 1c3cA1 ILE 345 H -0.00 0.43 -0.39 -0.55 8.25 7.74 1c3cA1 ILE 345 HA -0.10 -0.03 0.43 -0.75 4.18 3.73 1c3cA1 ILE 345 HB 0.04 0.24 0.10 -0.04 1.89 2.24 1c3cA1 ILE 345 HG12 -0.10 -0.11 -0.23 -0.04 1.49 1.01 1c3cA1 ILE 345 HG13 -0.05 0.23 0.00 -0.04 1.21 1.35 1c3cA1 ILE 345 HG23 -0.02 -0.05 -0.06 -0.04 0.93 0.77 1c3cA1 ILE 345 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 1c3cA1 ASP 346 H 0.07 0.65 -0.30 -0.55 8.40 8.27 1c3cA1 ASP 346 HA 0.13 -0.07 0.54 -0.75 4.63 4.48 1c3cA1 ASP 346 HB2 0.14 0.01 0.06 -0.04 2.71 2.88 1c3cA1 ASP 346 HB3 0.11 0.16 0.12 -0.04 2.70 3.04 1c3cA1 LEU 347 H 0.11 0.56 -0.43 -0.55 8.37 8.06 1c3cA1 LEU 347 HA 0.00 0.08 0.44 -0.75 4.35 4.12 1c3cA1 LEU 347 HB2 0.11 0.06 0.18 -0.04 1.64 1.95 1c3cA1 LEU 347 HB3 0.13 -0.02 0.13 -0.04 1.64 1.84 1c3cA1 LEU 347 HG -0.10 -0.03 -0.07 -0.04 1.64 1.40 1c3cA1 LEU 347 HD13 -0.04 0.00 0.08 -0.04 0.93 0.94 1c3cA1 LEU 347 HD23 -0.05 -0.00 0.04 -0.04 0.89 0.84 1c3cA1 THR 348 H 0.08 0.14 -0.23 -0.55 8.28 7.72 1c3cA1 THR 348 HA -0.05 0.31 0.74 -0.75 4.39 4.63 1c3cA1 THR 348 HB 0.18 0.01 0.19 -0.04 4.32 4.67 1c3cA1 THR 348 HG23 0.09 0.04 -0.01 -0.04 1.22 1.29 1c3cA1 LYS 349 H -0.00 0.54 -0.50 -0.55 8.42 7.90 1c3cA1 LYS 349 HA -0.16 0.12 0.31 -0.75 4.32 3.83 1c3cA1 LYS 349 HB2 -0.10 0.13 -0.27 -0.04 1.87 1.59 1c3cA1 LYS 349 HB3 -0.60 -0.18 0.11 -0.04 1.79 1.08 1c3cA1 LYS 349 HG2 -0.34 0.06 0.00 -0.04 1.46 1.14 1c3cA1 LYS 349 HG3 -0.18 0.12 -0.17 -0.04 1.46 1.18 1c3cA1 LYS 349 HD2 -0.44 -0.08 -0.15 -0.04 1.69 0.98 1c3cA1 LYS 349 HD3 -0.15 0.01 -0.00 -0.04 1.68 1.50 1c3cA1 LYS 349 HE2 -0.06 -0.14 -0.20 -0.04 2.99 2.55 1c3cA1 LYS 349 HE3 -0.01 -0.12 -0.36 -0.04 2.99 2.45 1c3cA1 GLY 350 H 0.18 0.11 -0.17 -0.55 8.43 8.01 1c3cA1 GLY 350 HA2 0.64 0.06 0.34 -0.51 4.01 4.53 1c3cA1 GLY 350 HA3 0.64 0.09 0.92 -0.51 4.01 5.15 1c3cA1 LEU 351 H 0.06 0.49 -0.20 -0.55 8.37 8.18 1c3cA1 LEU 351 HA -0.47 0.03 0.25 -0.75 4.35 3.41 1c3cA1 LEU 351 HB2 -0.00 0.04 0.13 -0.04 1.64 1.76 1c3cA1 LEU 351 HB3 -0.17 -0.01 0.10 -0.04 1.64 1.51 1c3cA1 LEU 351 HG -0.07 0.16 0.07 -0.04 1.64 1.76 1c3cA1 LEU 351 HD13 0.16 0.02 0.06 -0.04 0.93 1.13 1c3cA1 LEU 351 HD23 -0.87 -0.03 0.01 -0.04 0.89 -0.03 1c3cA1 VAL 352 H -0.08 0.02 -0.34 -0.55 8.24 7.30 1c3cA1 VAL 352 HA -0.19 0.20 0.51 -0.75 4.13 3.90 1c3cA1 VAL 352 HB -0.45 -0.08 0.03 -0.04 2.12 1.58 1c3cA1 VAL 352 HG13 -0.72 0.04 -0.03 -0.04 0.97 0.21 1c3cA1 VAL 352 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.82 1c3cA1 PHE 353 H -0.04 0.46 -0.31 -0.55 8.34 7.91 1c3cA1 PHE 353 HA -0.03 0.15 0.86 -0.75 4.62 4.84 1c3cA1 PHE 353 HB2 -0.55 0.08 0.06 -0.04 3.15 2.70 1c3cA1 PHE 353 HB3 -0.50 0.06 0.16 -0.04 3.06 2.74 1c3cA1 PHE 353 HD2 0.13 0.05 0.08 -0.04 7.28 7.49 1c3cA1 PHE 353 HE2 0.23 -0.02 -0.14 -0.04 7.38 7.41 1c3cA1 PHE 353 HZ 0.10 -0.03 -0.13 -0.04 7.32 7.22 1c3cA1 SER 354 H -0.02 0.64 -0.30 -0.55 8.46 8.24 1c3cA1 SER 354 HA 0.36 0.00 0.26 -0.75 4.49 4.36 1c3cA1 SER 354 HB2 -0.02 -0.07 0.05 -0.04 3.95 3.87 1c3cA1 SER 354 HB3 -0.27 0.06 0.16 -0.04 3.93 3.83 1c3cA1 GLN 355 H 0.03 0.24 -0.19 -0.55 8.47 8.01 1c3cA1 GLN 355 HA 0.05 0.04 0.49 -0.75 4.36 4.18 1c3cA1 GLN 355 HB2 0.04 0.04 0.07 -0.04 2.15 2.26 1c3cA1 GLN 355 HB3 0.07 0.06 0.03 -0.04 2.02 2.14 1c3cA1 GLN 355 HG2 0.07 0.04 -0.02 -0.04 2.40 2.44 1c3cA1 GLN 355 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.28 1c3cA1 GLN 355 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.98 1c3cA1 GLN 355 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 1c3cA1 ARG 356 H 0.05 0.23 -0.20 -0.55 8.46 8.00 1c3cA1 ARG 356 HA -0.05 0.03 0.55 -0.75 4.34 4.13 1c3cA1 ARG 356 HB2 -0.06 0.19 0.15 -0.04 1.90 2.13 1c3cA1 ARG 356 HB3 -0.16 -0.03 0.06 -0.04 1.80 1.62 1c3cA1 ARG 356 HG2 -0.17 -0.06 0.03 -0.04 1.67 1.43 1c3cA1 ARG 356 HG3 0.08 0.01 0.11 -0.04 1.67 1.83 1c3cA1 ARG 356 HD2 -0.85 -0.02 0.04 -0.04 3.22 2.35 1c3cA1 ARG 356 HD3 -0.25 0.22 0.14 -0.04 3.22 3.29 1c3cA1 VAL 357 H 0.05 0.43 -0.15 -0.55 8.24 8.02 1c3cA1 VAL 357 HA 0.01 0.05 0.46 -0.75 4.13 3.89 1c3cA1 VAL 357 HB 0.17 0.10 0.11 -0.04 2.12 2.47 1c3cA1 VAL 357 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1c3cA1 VAL 357 HG23 0.00 0.04 -0.04 -0.04 0.95 0.91 1c3cA1 LEU 358 H 0.07 0.64 -0.06 -0.55 8.37 8.47 1c3cA1 LEU 358 HA 0.05 -0.02 0.29 -0.75 4.35 3.92 1c3cA1 LEU 358 HB2 0.05 0.12 0.11 -0.04 1.64 1.87 1c3cA1 LEU 358 HB3 0.05 0.07 0.07 -0.04 1.64 1.79 1c3cA1 LEU 358 HG 0.07 -0.05 -0.21 -0.04 1.64 1.42 1c3cA1 LEU 358 HD13 0.13 -0.00 -0.04 -0.04 0.93 0.97 1c3cA1 LEU 358 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.75 1c3cA1 LEU 359 H 0.03 0.58 -0.17 -0.55 8.37 8.26 1c3cA1 LEU 359 HA 0.03 -0.03 0.46 -0.75 4.35 4.06 1c3cA1 LEU 359 HB2 0.00 0.11 0.14 -0.04 1.64 1.85 1c3cA1 LEU 359 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 1c3cA1 LEU 359 HG 0.04 0.23 0.13 -0.04 1.64 1.99 1c3cA1 LEU 359 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1c3cA1 LEU 359 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1c3cA1 LYS 360 H 0.00 0.56 -0.19 -0.55 8.42 8.24 1c3cA1 LYS 360 HA 0.00 0.00 0.40 -0.75 4.32 3.97 1c3cA1 LYS 360 HB2 -0.01 0.05 0.11 -0.04 1.87 1.97 1c3cA1 LYS 360 HB3 0.00 0.09 0.14 -0.04 1.79 1.98 1c3cA1 LYS 360 HG2 -0.00 -0.01 -0.08 -0.04 1.46 1.32 1c3cA1 LYS 360 HG3 0.00 0.01 -0.24 -0.04 1.46 1.19 1c3cA1 LYS 360 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1c3cA1 LYS 360 HD3 0.00 -0.03 0.07 -0.04 1.68 1.68 1c3cA1 LYS 360 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1c3cA1 LYS 360 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1c3cA1 LEU 361 H 0.02 0.57 -0.14 -0.55 8.37 8.27 1c3cA1 LEU 361 HA 0.01 0.04 0.39 -0.75 4.35 4.04 1c3cA1 LEU 361 HB2 0.03 0.11 0.11 -0.04 1.64 1.85 1c3cA1 LEU 361 HB3 0.03 -0.10 -0.03 -0.04 1.64 1.49 1c3cA1 LEU 361 HG 0.02 0.14 0.01 -0.04 1.64 1.77 1c3cA1 LEU 361 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1c3cA1 LEU 361 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1c3cA1 ILE 362 H 0.03 0.47 -0.21 -0.55 8.25 7.99 1c3cA1 ILE 362 HA 0.02 0.19 0.39 -0.75 4.18 4.02 1c3cA1 ILE 362 HB 0.03 0.09 0.10 -0.04 1.89 2.06 1c3cA1 ILE 362 HG12 0.04 -0.10 -0.44 -0.04 1.49 0.94 1c3cA1 ILE 362 HG13 0.04 0.18 -0.05 -0.04 1.21 1.34 1c3cA1 ILE 362 HG23 0.02 0.03 -0.07 -0.04 0.93 0.87 1c3cA1 ILE 362 HD13 0.04 -0.04 -0.07 -0.04 0.88 0.77 1c3cA1 GLU 363 H 0.02 0.66 -0.03 -0.55 8.60 8.71 1c3cA1 GLU 363 HA 0.01 -0.02 0.46 -0.75 4.29 3.98 1c3cA1 GLU 363 HB2 0.01 0.05 0.14 -0.04 2.09 2.26 1c3cA1 GLU 363 HB3 0.01 0.12 0.15 -0.04 1.99 2.22 1c3cA1 GLU 363 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1c3cA1 GLU 363 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1c3cA1 LYS 364 H 0.01 0.49 -0.33 -0.55 8.42 8.04 1c3cA1 LYS 364 HA 0.01 0.07 0.61 -0.75 4.32 4.26 1c3cA1 LYS 364 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1c3cA1 LYS 364 HB3 0.01 -0.03 0.27 -0.04 1.79 2.00 1c3cA1 LYS 364 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.38 1c3cA1 LYS 364 HG3 0.00 0.10 0.04 -0.04 1.46 1.56 1c3cA1 LYS 364 HD2 0.00 0.04 0.12 -0.04 1.69 1.81 1c3cA1 LYS 364 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1c3cA1 LYS 364 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 1c3cA1 LYS 364 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1c3cA1 GLY 365 H 0.01 0.56 -0.67 -0.55 8.43 7.79 1c3cA1 GLY 365 HA2 0.01 -0.05 0.28 -0.51 4.01 3.74 1c3cA1 GLY 365 HA3 0.01 0.09 0.77 -0.51 4.01 4.36 1c3cA1 LEU 366 H 0.02 0.28 -0.15 -0.55 8.37 7.97 1c3cA1 LEU 366 HA 0.02 -0.06 0.13 -0.75 4.35 3.69 1c3cA1 LEU 366 HB2 0.03 0.04 -0.31 -0.04 1.64 1.35 1c3cA1 LEU 366 HB3 0.03 -0.18 -0.01 -0.04 1.64 1.44 1c3cA1 LEU 366 HG 0.02 0.18 -0.03 -0.04 1.64 1.77 1c3cA1 LEU 366 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 1c3cA1 LEU 366 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1c3cA1 THR 367 H 0.02 0.01 0.16 -0.55 8.28 7.92 1c3cA1 THR 367 HA 0.02 0.33 0.90 -0.75 4.39 4.88 1c3cA1 THR 367 HB 0.01 0.14 0.11 -0.04 4.32 4.55 1c3cA1 THR 367 HG23 0.02 -0.07 -0.02 -0.04 1.22 1.11 1c3cA1 ARG 368 H 0.02 0.22 0.16 -0.55 8.46 8.30 1c3cA1 ARG 368 HA 0.05 0.11 0.23 -0.75 4.34 3.98 1c3cA1 LYS 369 H 0.02 0.09 -0.13 -0.55 8.42 7.85 1c3cA1 LYS 369 HA 0.04 0.08 0.42 -0.75 4.32 4.11 1c3cA1 GLU 370 H 0.04 0.09 -0.12 -0.55 8.60 8.06 1c3cA1 GLU 370 HA 0.05 0.06 0.52 -0.75 4.29 4.16 1c3cA1 GLU 370 HB2 0.03 0.05 0.05 -0.04 2.09 2.18 1c3cA1 GLU 370 HB3 0.03 0.03 -0.01 -0.04 1.99 2.01 1c3cA1 GLU 370 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1c3cA1 GLU 370 HG3 0.02 -0.09 0.08 -0.04 2.34 2.32 1c3cA1 ALA 371 H 0.06 0.56 -0.21 -0.55 8.40 8.26 1c3cA1 ALA 371 HA 0.05 0.03 0.47 -0.75 4.34 4.13 1c3cA1 ALA 371 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 1c3cA1 TYR 372 H 0.17 0.67 -0.02 -0.55 8.29 8.56 1c3cA1 TYR 372 HA 0.03 -0.01 0.39 -0.75 4.56 4.21 1c3cA1 TYR 372 HB2 0.01 0.05 0.10 -0.04 3.06 3.18 1c3cA1 TYR 372 HB3 0.01 0.08 0.15 -0.04 2.98 3.17 1c3cA1 TYR 372 HD2 -0.00 0.02 -0.15 -0.04 7.15 6.98 1c3cA1 TYR 372 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 1c3cA1 ASP 373 H 0.16 0.57 -0.16 -0.55 8.40 8.42 1c3cA1 ASP 373 HA 0.11 0.00 0.40 -0.75 4.63 4.38 1c3cA1 ASP 373 HB2 0.07 0.09 0.16 -0.04 2.71 3.00 1c3cA1 ASP 373 HB3 0.06 -0.04 0.04 -0.04 2.70 2.71 1c3cA1 ILE 374 H 0.04 0.49 -0.15 -0.55 8.25 8.08 1c3cA1 ILE 374 HA 0.03 -0.00 0.44 -0.75 4.18 3.89 1c3cA1 ILE 374 HB 0.03 0.12 0.11 -0.04 1.89 2.11 1c3cA1 ILE 374 HG12 0.02 -0.10 0.01 -0.04 1.49 1.39 1c3cA1 ILE 374 HG13 0.03 0.02 0.07 -0.04 1.21 1.29 1c3cA1 ILE 374 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 1c3cA1 ILE 374 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.77 1c3cA1 VAL 375 H 0.00 0.67 -0.09 -0.55 8.24 8.26 1c3cA1 VAL 375 HA 0.15 0.01 0.45 -0.75 4.13 3.99 1c3cA1 VAL 375 HB -0.09 0.10 0.15 -0.04 2.12 2.24 1c3cA1 VAL 375 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.89 1c3cA1 VAL 375 HG23 0.08 0.01 -0.05 -0.04 0.95 0.96 1c3cA1 GLN 376 H -0.20 0.79 -0.00 -0.55 8.47 8.52 1c3cA1 GLN 376 HA -0.19 -0.01 0.44 -0.75 4.36 3.86 1c3cA1 GLN 376 HB2 -0.58 0.10 0.12 -0.04 2.15 1.75 1c3cA1 GLN 376 HB3 -0.10 0.04 0.10 -0.04 2.02 2.03 1c3cA1 GLN 376 HG2 -0.18 -0.03 0.05 -0.04 2.40 2.20 1c3cA1 GLN 376 HG3 -0.03 -0.01 -0.01 -0.04 2.39 2.30 1c3cA1 GLN 376 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.86 1c3cA1 GLN 376 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.58 1c3cA1 ARG 377 H -0.02 0.59 -0.12 -0.55 8.46 8.35 1c3cA1 ARG 377 HA -0.02 0.01 0.42 -0.75 4.34 4.00 1c3cA1 ASN 378 H 0.05 0.51 -0.14 -0.55 8.53 8.41 1c3cA1 ASN 378 HA -0.07 0.03 0.55 -0.75 4.76 4.51 1c3cA1 ASN 378 HB2 0.23 0.10 0.11 -0.04 2.88 3.28 1c3cA1 ASN 378 HB3 0.23 -0.06 -0.01 -0.04 2.79 2.90 1c3cA1 ASN 378 HD21 0.04 -0.12 0.00 -0.04 7.03 6.91 1c3cA1 ASN 378 HD22 0.05 0.46 0.10 -0.04 7.74 8.31 1c3cA1 ALA 379 H 0.06 0.61 -0.17 -0.55 8.40 8.36 1c3cA1 ALA 379 HA -0.08 -0.01 0.49 -0.75 4.34 3.98 1c3cA1 ALA 379 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 1c3cA1 LEU 380 H -0.05 0.67 -0.03 -0.55 8.37 8.40 1c3cA1 LEU 380 HA 0.02 0.02 0.53 -0.75 4.35 4.16 1c3cA1 LEU 380 HB2 -0.05 0.08 0.16 -0.04 1.64 1.78 1c3cA1 LEU 380 HB3 -0.03 0.06 0.12 -0.04 1.64 1.75 1c3cA1 LEU 380 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1c3cA1 LEU 380 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1c3cA1 LEU 380 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1c3cA1 LYS 381 H -0.13 0.44 -0.17 -0.55 8.42 8.01 1c3cA1 LYS 381 HA -0.11 0.02 0.37 -0.75 4.32 3.84 1c3cA1 LYS 381 HB2 -0.84 0.06 0.10 -0.04 1.87 1.16 1c3cA1 LYS 381 HB3 -0.88 -0.06 -0.03 -0.04 1.79 0.78 1c3cA1 LYS 381 HG2 -0.13 -0.06 0.02 -0.04 1.46 1.25 1c3cA1 LYS 381 HG3 -0.14 0.13 0.12 -0.04 1.46 1.52 1c3cA1 LYS 381 HD2 -0.09 0.01 -0.13 -0.04 1.69 1.44 1c3cA1 LYS 381 HD3 -0.32 -0.03 -0.02 -0.04 1.68 1.27 1c3cA1 LYS 381 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1c3cA1 LYS 381 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1c3cA1 THR 382 H -0.13 0.47 -0.21 -0.55 8.28 7.87 1c3cA1 THR 382 HA 0.26 0.12 0.36 -0.75 4.39 4.38 1c3cA1 THR 382 HB 0.12 0.10 0.15 -0.04 4.32 4.65 1c3cA1 THR 382 HG23 0.15 0.01 -0.06 -0.04 1.22 1.28 1c3cA1 TRP 383 H 0.22 0.56 -0.12 -0.55 7.97 8.08 1c3cA1 TRP 383 HA -0.05 -0.00 0.39 -0.75 4.62 4.20 1c3cA1 TRP 383 HB2 -0.08 0.04 0.15 -0.04 3.23 3.30 1c3cA1 TRP 383 HB3 -0.06 0.07 0.15 -0.04 3.23 3.34 1c3cA1 TRP 383 HD1 -0.04 -0.00 -0.11 -0.04 7.22 7.03 1c3cA1 TRP 383 HE1 -0.04 -0.04 -0.01 -0.04 10.20 10.08 1c3cA1 TRP 383 HE3 -0.09 0.02 0.05 -0.04 7.59 7.53 1c3cA1 TRP 383 HZ2 -0.06 -0.02 0.01 -0.04 7.44 7.33 1c3cA1 TRP 383 HZ3 -0.10 -0.06 0.04 -0.04 7.13 6.97 1c3cA1 TRP 383 HH2 -0.10 -0.02 0.02 -0.04 7.19 7.05 1c3cA1 ASN 384 H 0.13 0.43 -0.31 -0.55 8.53 8.24 1c3cA1 ASN 384 HA -0.01 0.10 0.71 -0.75 4.76 4.80 1c3cA1 ASN 384 HB2 0.06 0.07 0.09 -0.04 2.88 3.06 1c3cA1 ASN 384 HB3 0.05 -0.10 0.20 -0.04 2.79 2.90 1c3cA1 ASN 384 HD21 0.12 -0.09 -0.00 -0.04 7.03 7.01 1c3cA1 ASN 384 HD22 0.07 0.00 -0.04 -0.04 7.74 7.74 1c3cA1 SER 385 H 0.02 0.57 -0.37 -0.55 8.46 8.14 1c3cA1 SER 385 HA 0.03 0.09 0.70 -0.75 4.49 4.56 1c3cA1 SER 385 HB2 0.12 -0.27 0.23 -0.04 3.95 3.99 1c3cA1 SER 385 HB3 0.11 0.07 -0.09 -0.04 3.93 3.98 1c3cA1 GLU 386 H 0.06 0.05 0.17 -0.55 8.60 8.33 1c3cA1 GLU 386 HA 0.01 0.26 0.84 -0.75 4.29 4.65 1c3cA1 GLU 386 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 1c3cA1 GLU 386 HB3 0.04 -0.04 -0.08 -0.04 1.99 1.87 1c3cA1 GLU 386 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1c3cA1 GLU 386 HG3 0.03 0.05 0.15 -0.04 2.34 2.53 1c3cA1 LYS 387 H 0.15 0.06 -0.02 -0.55 8.42 8.05 1c3cA1 LYS 387 HA 0.11 0.09 0.61 -0.75 4.32 4.38 1c3cA1 HIS 388 H 0.25 0.03 0.19 -0.55 8.41 8.33 1c3cA1 HIS 388 HA 0.16 0.27 0.42 -0.75 4.63 4.72 1c3cA1 HIS 388 HB2 -0.00 -0.11 0.15 -0.04 3.26 3.26 1c3cA1 HIS 388 HB3 0.08 -0.06 0.10 -0.04 3.20 3.28 1c3cA1 HIS 388 HD2 0.08 -0.06 -0.01 -0.04 6.97 6.94 1c3cA1 HIS 388 HE1 0.02 0.06 0.06 -0.04 7.75 7.84 1c3cA1 PHE 389 H 0.38 0.71 0.33 -0.55 8.34 9.20 1c3cA1 PHE 389 HA 0.28 0.10 0.28 -0.75 4.62 4.52 1c3cA1 PHE 389 HB2 0.22 0.11 0.05 -0.04 3.15 3.49 1c3cA1 PHE 389 HB3 0.34 -0.06 0.11 -0.04 3.06 3.41 1c3cA1 PHE 389 HD2 0.34 0.08 -0.20 -0.04 7.28 7.47 1c3cA1 PHE 389 HE2 0.09 0.01 -0.17 -0.04 7.38 7.27 1c3cA1 PHE 389 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 1c3cA1 LEU 390 H 0.08 0.15 -0.09 -0.55 8.37 7.97 1c3cA1 LEU 390 HA -0.43 0.08 0.32 -0.75 4.35 3.56 1c3cA1 LEU 390 HB2 -0.78 0.03 0.11 -0.04 1.64 0.96 1c3cA1 LEU 390 HB3 -0.30 -0.03 0.05 -0.04 1.64 1.31 1c3cA1 LEU 390 HG -1.47 0.05 -0.03 -0.04 1.64 0.16 1c3cA1 LEU 390 HD13 -0.31 0.00 -0.04 -0.04 0.93 0.55 1c3cA1 LEU 390 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 1c3cA1 GLU 391 H -0.05 0.10 -0.26 -0.55 8.60 7.84 1c3cA1 GLU 391 HA -0.11 0.02 0.38 -0.75 4.29 3.82 1c3cA1 TYR 392 H 0.06 0.47 -0.13 -0.55 8.29 8.15 1c3cA1 TYR 392 HA 0.01 0.02 0.43 -0.75 4.56 4.27 1c3cA1 TYR 392 HB2 0.11 0.11 0.08 -0.04 3.06 3.31 1c3cA1 TYR 392 HB3 0.06 -0.06 -0.06 -0.04 2.98 2.89 1c3cA1 TYR 392 HD2 0.10 0.03 -0.17 -0.04 7.15 7.06 1c3cA1 TYR 392 HE2 0.06 0.11 -0.15 -0.04 6.85 6.83 1c3cA1 LEU 393 H -0.02 0.65 -0.14 -0.55 8.37 8.31 1c3cA1 LEU 393 HA -0.02 -0.02 0.56 -0.75 4.35 4.11 1c3cA1 LEU 393 HB2 -0.17 0.11 0.12 -0.04 1.64 1.66 1c3cA1 LEU 393 HB3 -0.11 -0.07 0.01 -0.04 1.64 1.43 1c3cA1 LEU 393 HG -0.48 0.14 0.01 -0.04 1.64 1.26 1c3cA1 LEU 393 HD13 -0.75 -0.03 -0.12 -0.04 0.93 -0.01 1c3cA1 LEU 393 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 1c3cA1 LEU 394 H -0.08 0.59 -0.04 -0.55 8.37 8.30 1c3cA1 LEU 394 HA -0.05 0.01 0.33 -0.75 4.35 3.89 1c3cA1 LEU 394 HB2 -0.08 0.08 0.14 -0.04 1.64 1.73 1c3cA1 LEU 394 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 1c3cA1 LEU 394 HG -0.12 0.07 -0.04 -0.04 1.64 1.51 1c3cA1 LEU 394 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 1c3cA1 LEU 394 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 1c3cA1 GLU 395 H -0.02 0.41 -0.30 -0.55 8.60 8.14 1c3cA1 GLU 395 HA -0.01 0.09 0.64 -0.75 4.29 4.25 1c3cA1 GLU 395 HB2 0.02 0.07 0.01 -0.04 2.09 2.15 1c3cA1 GLU 395 HB3 0.00 -0.08 0.13 -0.04 1.99 2.00 1c3cA1 GLU 395 HG2 -0.04 -0.06 -0.02 -0.04 2.34 2.18 1c3cA1 GLU 395 HG3 -0.06 0.19 0.05 -0.04 2.34 2.47 1c3cA1 ASP 396 H 0.01 0.44 -0.39 -0.55 8.40 7.91 1c3cA1 ASP 396 HA 0.03 0.05 0.82 -0.75 4.63 4.78 1c3cA1 ASP 396 HB2 0.05 0.23 0.15 -0.04 2.71 3.10 1c3cA1 ASP 396 HB3 0.01 0.04 0.21 -0.04 2.70 2.93 1c3cA1 GLU 397 H 0.02 0.17 0.18 -0.55 8.60 8.42 1c3cA1 GLU 397 HA 0.01 0.13 0.15 -0.75 4.29 3.82 1c3cA1 GLU 398 H 0.01 0.07 -0.04 -0.55 8.60 8.09 1c3cA1 GLU 398 HA 0.01 0.11 0.49 -0.75 4.29 4.15 1c3cA1 VAL 399 H 0.01 0.08 -0.28 -0.55 8.24 7.49 1c3cA1 VAL 399 HA 0.00 0.02 0.46 -0.75 4.13 3.86 1c3cA1 VAL 399 HB -0.01 0.34 0.18 -0.04 2.12 2.59 1c3cA1 VAL 399 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1c3cA1 VAL 399 HG23 -0.00 -0.05 0.03 -0.04 0.95 0.88 1c3cA1 LYS 400 H -0.00 0.50 -0.11 -0.55 8.42 8.26 1c3cA1 LYS 400 HA -0.01 0.06 0.17 -0.75 4.32 3.79 1c3cA1 LYS 401 H 0.00 0.31 -0.39 -0.55 8.42 7.79 1c3cA1 LYS 401 HA 0.00 0.04 0.64 -0.75 4.32 4.24 1c3cA1 LEU 402 H 0.00 0.61 -0.11 -0.55 8.37 8.32 1c3cA1 LEU 402 HA 0.00 0.19 1.02 -0.75 4.35 4.81 1c3cA1 LEU 402 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 1c3cA1 LEU 402 HB3 0.01 -0.04 0.05 -0.04 1.64 1.61 1c3cA1 LEU 402 HG 0.01 0.02 -0.12 -0.04 1.64 1.51 1c3cA1 LEU 402 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 1c3cA1 LEU 402 HD23 0.01 0.03 0.04 -0.04 0.89 0.93 1c3cA1 VAL 403 H -0.00 0.49 0.08 -0.55 8.24 8.26 1c3cA1 VAL 403 HA -0.00 0.07 0.77 -0.75 4.13 4.22 1c3cA1 VAL 403 HB 0.00 0.05 0.04 -0.04 2.12 2.17 1c3cA1 VAL 403 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1c3cA1 VAL 403 HG23 -0.00 -0.04 -0.16 -0.04 0.95 0.70 1c3cA1 THR 404 H -0.00 0.11 0.10 -0.55 8.28 7.93 1c3cA1 THR 404 HA -0.01 0.24 0.65 -0.75 4.39 4.51 1c3cA1 THR 404 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 1c3cA1 THR 404 HG23 -0.00 0.06 0.05 -0.04 1.22 1.28 1c3cA1 LYS 405 H -0.02 0.19 0.18 -0.55 8.42 8.21 1c3cA1 LYS 405 HA -0.03 0.16 0.37 -0.75 4.32 4.06 1c3cA1 LYS 405 HB2 -0.03 0.12 0.13 -0.04 1.87 2.05 1c3cA1 LYS 405 HB3 -0.02 -0.04 0.16 -0.04 1.79 1.84 1c3cA1 LYS 405 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.20 1c3cA1 LYS 405 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 1c3cA1 LYS 405 HD2 -0.05 0.05 0.01 -0.04 1.69 1.66 1c3cA1 LYS 405 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1c3cA1 LYS 405 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1c3cA1 LYS 405 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.83 1c3cA1 GLU 406 H -0.02 0.10 -0.04 -0.55 8.60 8.10 1c3cA1 GLU 406 HA -0.02 0.10 0.41 -0.75 4.29 4.03 1c3cA1 GLU 407 H -0.01 0.02 -0.41 -0.55 8.60 7.65 1c3cA1 GLU 407 HA -0.00 0.07 0.42 -0.75 4.29 4.03 1c3cA1 GLU 407 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 1c3cA1 GLU 407 HB3 -0.00 0.08 -0.09 -0.04 1.99 1.93 1c3cA1 GLU 407 HG2 -0.00 0.05 0.02 -0.04 2.34 2.36 1c3cA1 GLU 407 HG3 -0.00 -0.09 0.02 -0.04 2.34 2.22 1c3cA1 LEU 408 H 0.00 0.57 -0.16 -0.55 8.37 8.23 1c3cA1 LEU 408 HA 0.05 0.06 0.49 -0.75 4.35 4.19 1c3cA1 LEU 408 HB2 -0.01 0.11 0.11 -0.04 1.64 1.81 1c3cA1 LEU 408 HB3 -0.02 -0.01 -0.13 -0.04 1.64 1.43 1c3cA1 LEU 408 HG -0.01 0.08 -0.10 -0.04 1.64 1.58 1c3cA1 LEU 408 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 1c3cA1 LEU 408 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 1c3cA1 GLU 409 H -0.00 0.67 -0.09 -0.55 8.60 8.63 1c3cA1 GLU 409 HA -0.01 0.00 0.29 -0.75 4.29 3.83 1c3cA1 GLU 409 HB2 -0.02 0.06 0.12 -0.04 2.09 2.22 1c3cA1 GLU 409 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.86 1c3cA1 GLU 409 HG2 -0.12 -0.06 0.01 -0.04 2.34 2.13 1c3cA1 GLU 409 HG3 -0.07 0.11 0.05 -0.04 2.34 2.39 1c3cA1 GLU 410 H 0.02 0.44 -0.32 -0.55 8.60 8.19 1c3cA1 GLU 410 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1c3cA1 GLU 410 HB2 -0.00 -0.07 0.12 -0.04 2.09 2.09 1c3cA1 GLU 410 HB3 -0.00 0.06 0.11 -0.04 1.99 2.12 1c3cA1 GLU 410 HG2 -0.00 0.34 0.11 -0.04 2.34 2.75 1c3cA1 GLU 410 HG3 -0.02 -0.04 -0.14 -0.04 2.34 2.10 1c3cA1 LEU 411 H 0.05 0.43 -0.49 -0.55 8.37 7.82 1c3cA1 LEU 411 HA -0.16 0.04 0.48 -0.75 4.35 3.95 1c3cA1 LEU 411 HB2 -0.04 0.18 0.05 -0.04 1.64 1.78 1c3cA1 LEU 411 HB3 -0.21 -0.11 0.03 -0.04 1.64 1.32 1c3cA1 LEU 411 HG -0.01 0.27 0.12 -0.04 1.64 1.99 1c3cA1 LEU 411 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.74 1c3cA1 LEU 411 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.67 1c3cA1 PHE 412 H 0.08 0.48 -0.41 -0.55 8.34 7.94 1c3cA1 PHE 412 HA -1.63 0.10 0.68 -0.75 4.62 3.01 1c3cA1 PHE 412 HB2 -0.22 0.19 0.13 -0.04 3.15 3.20 1c3cA1 PHE 412 HB3 -0.36 -0.08 0.16 -0.04 3.06 2.74 1c3cA1 PHE 412 HD2 -0.05 0.09 0.02 -0.04 7.28 7.30 1c3cA1 PHE 412 HE2 0.20 -0.00 -0.02 -0.04 7.38 7.51 1c3cA1 PHE 412 HZ -0.17 -0.01 -0.16 -0.04 7.32 6.94 1c3cA1 ASP 413 H -0.14 0.36 -0.40 -0.55 8.40 7.67 1c3cA1 ASP 413 HA 0.02 0.03 0.63 -0.75 4.63 4.55 1c3cA1 ASP 413 HB2 -0.01 0.41 0.22 -0.04 2.71 3.29 1c3cA1 ASP 413 HB3 0.06 -0.16 0.12 -0.04 2.70 2.67 1c3cA1 ILE 414 H 0.15 0.21 0.21 -0.55 8.25 8.26 1c3cA1 ILE 414 HA 0.49 0.13 0.42 -0.75 4.18 4.47 1c3cA1 ILE 414 HB 0.15 -0.01 0.12 -0.04 1.89 2.11 1c3cA1 ILE 414 HG12 0.33 0.01 0.02 -0.04 1.49 1.82 1c3cA1 ILE 414 HG13 0.32 0.05 0.06 -0.04 1.21 1.60 1c3cA1 ILE 414 HG23 0.15 0.00 -0.03 -0.04 0.93 1.01 1c3cA1 ILE 414 HD13 0.16 0.01 0.03 -0.04 0.88 1.04 1c3cA1 SER 415 H 0.11 0.08 -0.22 -0.55 8.46 7.89 1c3cA1 SER 415 HA 0.06 0.05 0.35 -0.75 4.49 4.20 1c3cA1 SER 415 HB2 0.00 0.04 0.04 -0.04 3.95 4.00 1c3cA1 SER 415 HB3 0.04 -0.00 0.08 -0.04 3.93 4.00 1c3cA1 TYR 416 H 0.17 0.26 -0.29 -0.55 8.29 7.88 1c3cA1 TYR 416 HA -0.12 0.02 0.49 -0.75 4.56 4.20 1c3cA1 TYR 416 HB2 -0.12 -0.00 0.11 -0.04 3.06 3.00 1c3cA1 TYR 416 HB3 -0.25 0.16 0.07 -0.04 2.98 2.92 1c3cA1 TYR 416 HD2 -1.02 0.01 -0.11 -0.04 7.15 5.99 1c3cA1 TYR 416 HE2 -0.24 -0.01 -0.02 -0.04 6.85 6.53 1c3cA1 TYR 417 H 0.28 0.46 -0.30 -0.55 8.29 8.18 1c3cA1 TYR 417 HA 0.00 0.09 0.45 -0.75 4.56 4.34 1c3cA1 TYR 417 HB2 0.13 0.07 0.05 -0.04 3.06 3.27 1c3cA1 TYR 417 HB3 0.08 0.23 0.00 -0.04 2.98 3.25 1c3cA1 TYR 417 HD2 0.22 0.03 0.06 -0.04 7.15 7.42 1c3cA1 TYR 417 HE2 0.33 0.02 -0.00 -0.04 6.85 7.15 1c3cA1 LEU 418 H 0.08 0.31 -0.16 -0.55 8.37 8.05 1c3cA1 LEU 418 HA 0.09 0.16 0.82 -0.75 4.35 4.66 1c3cA1 LEU 418 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 1c3cA1 LEU 418 HB3 0.09 -0.06 0.15 -0.04 1.64 1.78 1c3cA1 LEU 418 HG 0.13 0.11 -0.12 -0.04 1.64 1.72 1c3cA1 LEU 418 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 1c3cA1 LEU 418 HD23 0.12 0.03 -0.44 -0.04 0.89 0.56 1c3cA1 LYS 419 H -0.13 0.33 -0.35 -0.55 8.42 7.71 1c3cA1 LYS 419 HA -0.13 0.04 0.18 -0.75 4.32 3.66 1c3cA1 LYS 419 HB2 -0.33 -0.05 0.08 -0.04 1.87 1.53 1c3cA1 LYS 419 HB3 -0.21 0.14 0.10 -0.04 1.79 1.78 1c3cA1 LYS 419 HG2 -0.35 0.20 0.02 -0.04 1.46 1.29 1c3cA1 LYS 419 HG3 -0.83 -0.06 -0.23 -0.04 1.46 0.31 1c3cA1 LYS 419 HD2 -0.34 -0.06 -0.02 -0.04 1.69 1.23 1c3cA1 LYS 419 HD3 -0.31 -0.00 0.05 -0.04 1.68 1.38 1c3cA1 LYS 419 HE2 -0.17 -0.04 -0.01 -0.04 2.99 2.73 1c3cA1 LYS 419 HE3 -0.16 -0.05 0.00 -0.04 2.99 2.73 1c3cA1 HIS 420 H -0.03 0.15 -0.38 -0.55 8.41 7.61 1c3cA1 HIS 420 HA 0.04 0.23 1.04 -0.75 4.63 5.19 1c3cA1 HIS 420 HB2 -0.01 0.06 0.03 -0.04 3.26 3.30 1c3cA1 HIS 420 HB3 -0.01 -0.04 0.16 -0.04 3.20 3.27 1c3cA1 HIS 420 HD2 -0.04 -0.05 0.08 -0.04 6.97 6.92 1c3cA1 HIS 420 HE1 -0.10 0.01 -0.04 -0.04 7.75 7.57 1c3cA1 VAL 421 H 0.11 0.45 -0.12 -0.55 8.24 8.13 1c3cA1 VAL 421 HA 0.21 0.04 0.47 -0.75 4.13 4.10 1c3cA1 VAL 421 HB 0.19 0.07 0.15 -0.04 2.12 2.48 1c3cA1 VAL 421 HG13 0.14 0.05 -0.10 -0.04 0.97 1.02 1c3cA1 VAL 421 HG23 0.14 -0.01 0.12 -0.04 0.95 1.16 1c3cA1 ASP 422 H 0.17 0.20 -0.20 -0.55 8.40 8.02 1c3cA1 ASP 422 HA 0.15 0.08 0.38 -0.75 4.63 4.47 1c3cA1 ASP 422 HB2 0.13 0.02 0.02 -0.04 2.71 2.84 1c3cA1 ASP 422 HB3 0.11 0.03 -0.03 -0.04 2.70 2.76 1c3cA1 HIS 423 H 0.28 0.13 -0.28 -0.55 8.41 7.99 1c3cA1 HIS 423 HA 0.11 0.04 0.44 -0.75 4.63 4.46 1c3cA1 HIS 423 HB2 0.15 -0.03 0.10 -0.04 3.26 3.45 1c3cA1 HIS 423 HB3 0.14 0.14 0.10 -0.04 3.20 3.54 1c3cA1 HIS 423 HD2 0.02 0.02 -0.25 -0.04 6.97 6.71 1c3cA1 HIS 423 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1c3cA1 ILE 424 H 0.28 0.39 -0.22 -0.55 8.25 8.15 1c3cA1 ILE 424 HA 0.18 0.04 0.45 -0.75 4.18 4.09 1c3cA1 ILE 424 HB 0.19 0.10 0.16 -0.04 1.89 2.30 1c3cA1 ILE 424 HG12 0.15 -0.02 0.00 -0.04 1.49 1.58 1c3cA1 ILE 424 HG13 0.21 0.09 0.04 -0.04 1.21 1.51 1c3cA1 ILE 424 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.90 1c3cA1 ILE 424 HD13 0.11 -0.03 -0.05 -0.04 0.88 0.87 1c3cA1 PHE 425 H 0.43 0.46 -0.05 -0.55 8.34 8.63 1c3cA1 PHE 425 HA 0.31 0.04 0.39 -0.75 4.62 4.60 1c3cA1 PHE 425 HB2 0.04 0.04 0.12 -0.04 3.15 3.31 1c3cA1 PHE 425 HB3 0.07 -0.02 -0.07 -0.04 3.06 2.99 1c3cA1 PHE 425 HD2 -0.25 0.11 -0.02 -0.04 7.28 7.09 1c3cA1 PHE 425 HE2 -0.40 -0.05 -0.21 -0.04 7.38 6.68 1c3cA1 PHE 425 HZ -0.30 0.05 -0.30 -0.04 7.32 6.73 1c3cA1 GLU 426 H 0.21 0.51 -0.23 -0.55 8.60 8.54 1c3cA1 GLU 426 HA 0.15 -0.05 0.52 -0.75 4.29 4.16 1c3cA1 GLU 426 HB2 0.08 0.08 0.15 -0.04 2.09 2.36 1c3cA1 GLU 426 HB3 -0.05 0.22 0.15 -0.04 1.99 2.27 1c3cA1 GLU 426 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.24 1c3cA1 GLU 426 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 1c3cA1 ARG 427 H 0.02 0.38 -0.35 -0.55 8.46 7.95 1c3cA1 ARG 427 HA -0.14 0.01 0.33 -0.75 4.34 3.78 1c3cA1 ARG 427 HB2 -0.31 0.17 0.08 -0.04 1.90 1.80 1c3cA1 ARG 427 HB3 -0.38 -0.06 0.07 -0.04 1.80 1.39 1c3cA1 ARG 427 HG2 -0.14 -0.07 0.05 -0.04 1.67 1.47 1c3cA1 ARG 427 HG3 -0.13 0.18 0.14 -0.04 1.67 1.81 1c3cA1 ARG 427 HD2 0.04 -0.01 0.09 -0.04 3.22 3.30 1c3cA1 ARG 427 HD3 -0.10 -0.03 0.03 -0.04 3.22 3.08 1c3cA1 PHE 428 H 0.25 0.41 -0.49 -0.55 8.34 7.96 1c3cA1 PHE 428 HA -0.00 0.16 0.75 -0.75 4.62 4.77 1c3cA1 PHE 428 HB2 0.27 0.12 0.03 -0.04 3.15 3.54 1c3cA1 PHE 428 HB3 -0.12 -0.08 0.09 -0.04 3.06 2.90 1c3cA1 PHE 428 HD2 0.11 0.07 0.02 -0.04 7.28 7.45 1c3cA1 PHE 428 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 1c3cA1 PHE 428 HZ 0.02 -0.05 -0.03 -0.04 7.32 7.22 1c3cA1 GLU 429 H 0.12 0.34 -0.17 -0.55 8.60 8.35 1c3cA1 GLU 429 HA 0.03 0.02 0.49 -0.75 4.29 4.08 1c3cA1 GLU 429 HB2 0.10 0.21 0.18 -0.04 2.09 2.53 1c3cA1 GLU 429 HB3 0.09 -0.10 0.12 -0.04 1.99 2.06 1c3cA1 GLU 429 HG2 0.35 0.15 -0.05 -0.04 2.34 2.76 1c3cA1 GLU 429 HG3 0.19 -0.07 0.00 -0.04 2.34 2.42 1c3cA1 LYS 430 H -0.03 0.07 0.04 -0.55 8.42 7.95 1c3cA1 LYS 430 HA -0.03 0.07 0.23 -0.75 4.32 3.84 1c3cA1 LYS 430 HB2 0.02 0.01 0.02 -0.04 1.87 1.87 1c3cA1 LYS 430 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 1c3cA1 LYS 430 HG2 -0.00 0.05 0.07 -0.04 1.46 1.54 1c3cA1 LYS 430 HG3 0.04 -0.07 0.14 -0.04 1.46 1.53 1c3cA1 LYS 430 HD2 0.05 -0.00 0.03 -0.04 1.69 1.73 1c3cA1 LYS 430 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 1c3cA1 LYS 430 HE2 0.03 0.00 0.01 -0.04 2.99 3.00 1c3cA1 LYS 430 HE3 0.06 0.02 0.02 -0.04 2.99 3.05