============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 5 0.900 43.926 1.311 -1.078 -99.200 -91.000 TYR 9 0.840 50.175 -11.302 4.908 -99.200 -91.000 TRP 22 1.040 46.070 -10.151 15.885 -99.200 -91.000 TRP6 22 1.020 47.646 -11.224 17.289 -99.200 -91.000 HIS 27 0.900 45.451 -13.142 7.502 -99.200 -91.000 TRP 30 1.040 53.497 -8.391 8.388 -99.200 -91.000 TRP6 30 1.020 51.771 -7.288 9.575 -99.200 -91.000 PHE 32 1.000 51.898 -15.504 15.718 -99.200 -91.000 HIS 34 0.900 56.498 -7.297 10.679 -99.200 -91.000 HIS 50 0.900 70.008 13.922 35.216 -99.200 -91.000 TYR 73 0.840 54.158 23.458 29.013 -99.200 -91.000 PHE 77 1.000 67.297 24.156 21.178 -99.200 -91.000 TYR 89 0.840 66.126 21.339 28.028 -99.200 -91.000 TYR 90 0.840 68.293 15.522 24.092 -99.200 -91.000 PHE 94 1.000 62.357 12.865 24.425 -99.200 -91.000 HIS 100 0.900 58.084 15.116 21.005 -99.200 -91.000 TYR 132 0.840 50.566 10.559 -10.843 -99.200 -91.000 TYR 141 0.840 42.139 15.942 -1.856 -99.200 -91.000 TYR 158 0.840 40.378 18.207 7.190 -99.200 -91.000 TYR 162 0.840 45.180 21.056 14.282 -99.200 -91.000 HIS 172 0.900 42.926 13.139 8.175 -99.200 -91.000 TRP 178 1.040 46.861 9.593 15.131 -99.200 -91.000 TRP6 178 1.020 47.869 11.719 15.370 -99.200 -91.000 HIS 183 0.900 26.430 2.710 13.277 -99.200 -91.000 TYR 190 0.840 44.299 3.670 1.465 -99.200 -91.000 PHE 192 1.000 38.544 12.300 6.477 -99.200 -91.000 PHE 205 1.000 48.668 27.582 3.628 -99.200 -91.000 TYR 207 0.840 48.578 22.564 7.754 -99.200 -91.000 TRP 217 1.040 45.196 6.274 -2.460 -99.200 -91.000 TRP6 217 1.020 42.949 6.933 -2.138 -99.200 -91.000 TYR 227 0.840 54.074 7.851 3.668 -99.200 -91.000 TYR 234 0.840 61.267 5.802 -3.309 -99.200 -91.000 TRP 236 1.040 64.407 6.828 9.584 -99.200 -91.000 TRP6 236 1.020 64.062 9.061 10.288 -99.200 -91.000 PHE 254 1.000 47.552 6.015 3.802 -99.200 -91.000 PHE 256 1.000 46.915 10.673 11.146 -99.200 -91.000 TRP 291 1.040 61.441 18.533 -3.508 -99.200 -91.000 TRP6 291 1.020 59.422 18.154 -4.684 -99.200 -91.000 HIS 301 0.900 56.461 35.744 -1.405 -99.200 -91.000 PHE 309 1.000 54.152 31.245 7.801 -99.200 -91.000 PHE 313 1.000 57.711 33.741 10.455 -99.200 -91.000 TYR 318 0.840 52.631 24.373 3.218 -99.200 -91.000 TRP 322 1.040 60.011 21.266 3.374 -99.200 -91.000 TRP6 322 1.020 61.491 21.104 5.213 -99.200 -91.000 TRP 323 1.040 54.024 25.538 7.757 -99.200 -91.000 TRP6 323 1.020 52.114 26.933 7.680 -99.200 -91.000 HIS 338 0.900 49.437 19.934 21.210 -99.200 -91.000 TRP 343 1.040 64.632 27.937 12.292 -99.200 -91.000 TRP6 343 1.020 62.776 29.402 12.203 -99.200 -91.000 TRP 358 1.040 54.230 24.836 22.227 -99.200 -91.000 TRP6 358 1.020 53.432 25.781 20.212 -99.200 -91.000 HIS 365 0.900 51.485 32.571 25.778 -99.200 -91.000 TRP 366 1.040 51.152 27.608 23.973 -99.200 -91.000 TRP6 366 1.020 52.458 27.863 25.932 -99.200 -91.000 HIS 367 0.900 52.544 28.667 16.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcfA1 SER 5 HA 0.04 -0.12 0.21 -0.75 4.49 3.86 2dcfA1 SER 5 HB2 0.01 -0.11 -0.01 -0.04 3.95 3.80 2dcfA1 SER 5 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 2dcfA1 THR 6 H 0.06 0.06 0.07 -0.55 8.28 7.92 2dcfA1 THR 6 HA 0.25 0.30 0.85 -0.75 4.39 5.04 2dcfA1 THR 6 HB 0.19 -0.02 0.03 -0.04 4.32 4.48 2dcfA1 THR 6 HG23 0.14 -0.02 -0.30 -0.04 1.22 1.00 2dcfA1 GLY 7 H -0.02 -0.03 -0.08 -0.55 8.43 7.75 2dcfA1 GLY 7 HA2 -0.09 0.01 0.25 -0.51 4.01 3.67 2dcfA1 GLY 7 HA3 -0.08 0.12 0.29 -0.51 4.01 3.83 2dcfA1 GLN 8 H -0.15 0.12 0.14 -0.55 8.47 8.02 2dcfA1 GLN 8 HA -0.22 -0.01 0.39 -0.75 4.36 3.77 2dcfA1 GLN 8 HB2 -0.09 -0.05 0.10 -0.04 2.15 2.08 2dcfA1 GLN 8 HB3 -0.09 0.04 0.12 -0.04 2.02 2.06 2dcfA1 GLN 8 HG2 -0.05 0.05 -0.29 -0.04 2.40 2.06 2dcfA1 GLN 8 HG3 -0.07 -0.03 0.01 -0.04 2.39 2.27 2dcfA1 GLN 8 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.89 2dcfA1 GLN 8 HE22 -0.01 0.02 -0.09 -0.04 7.69 7.57 2dcfA1 HIS 9 H -0.15 0.15 0.19 -0.55 8.41 8.05 2dcfA1 HIS 9 HA -0.09 0.22 0.74 -0.75 4.63 4.74 2dcfA1 HIS 9 HB2 -0.12 -0.06 -0.03 -0.04 3.26 3.02 2dcfA1 HIS 9 HB3 -0.12 0.01 0.03 -0.04 3.20 3.08 2dcfA1 HIS 9 HD2 -0.23 -0.08 -0.08 -0.04 6.97 6.53 2dcfA1 HIS 9 HE1 -1.34 0.01 -0.09 -0.04 7.75 6.28 2dcfA1 PRO 10 HA 0.02 0.06 0.41 -0.51 4.44 4.42 2dcfA1 PRO 10 HB2 0.07 -0.07 -0.10 -0.04 2.28 2.14 2dcfA1 PRO 10 HB3 0.06 0.18 -0.19 -0.04 2.02 2.02 2dcfA1 PRO 10 HG2 0.17 0.01 -0.36 -0.04 2.03 1.81 2dcfA1 PRO 10 HG3 0.11 0.14 -0.36 -0.04 2.03 1.88 2dcfA1 PRO 10 HD2 0.19 -0.01 0.10 -0.04 3.68 3.92 2dcfA1 PRO 10 HD3 0.16 0.18 0.08 -0.04 3.65 4.03 2dcfA1 ALA 11 H -0.05 0.08 0.16 -0.55 8.40 8.04 2dcfA1 ALA 11 HA -0.14 0.05 0.40 -0.75 4.34 3.89 2dcfA1 ALA 11 HB3 -0.20 -0.01 0.13 -0.04 1.41 1.29 2dcfA1 ARG 12 H -0.33 0.19 0.20 -0.55 8.46 7.97 2dcfA1 ARG 12 HA -0.30 0.03 0.42 -0.75 4.34 3.75 2dcfA1 ARG 12 HB2 -0.35 0.08 0.12 -0.04 1.90 1.71 2dcfA1 ARG 12 HB3 -0.62 0.03 0.21 -0.04 1.80 1.38 2dcfA1 ARG 12 HG2 -1.22 -0.00 -0.01 -0.04 1.67 0.39 2dcfA1 ARG 12 HG3 -1.63 -0.06 -0.02 -0.04 1.67 -0.08 2dcfA1 ARG 12 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.06 2dcfA1 ARG 12 HD3 -0.18 0.00 0.03 -0.04 3.22 3.03 2dcfA1 TYR 13 H -0.77 0.12 -0.06 -0.55 8.29 7.03 2dcfA1 TYR 13 HA -0.25 0.19 0.45 -0.75 4.56 4.20 2dcfA1 TYR 13 HB2 -0.08 0.04 0.09 -0.04 3.06 3.07 2dcfA1 TYR 13 HB3 -0.86 0.07 -0.06 -0.04 2.98 2.08 2dcfA1 TYR 13 HD2 -0.38 0.15 -0.27 -0.04 7.15 6.61 2dcfA1 TYR 13 HE2 0.07 0.02 -0.22 -0.04 6.85 6.67 2dcfA1 PRO 14 HA -0.01 0.00 0.45 -0.51 4.44 4.38 2dcfA1 PRO 14 HB2 0.11 0.02 0.11 -0.04 2.28 2.48 2dcfA1 PRO 14 HB3 0.05 0.04 0.08 -0.04 2.02 2.16 2dcfA1 PRO 14 HG2 0.10 0.04 0.08 -0.04 2.03 2.22 2dcfA1 PRO 14 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 2dcfA1 PRO 14 HD2 0.22 0.10 0.16 -0.04 3.68 4.12 2dcfA1 PRO 14 HD3 0.11 0.17 0.18 -0.04 3.65 4.07 2dcfA1 GLY 15 H -0.06 0.15 0.24 -0.55 8.43 8.21 2dcfA1 GLY 15 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.81 2dcfA1 GLY 15 HA3 0.03 0.11 0.57 -0.51 4.01 4.22 2dcfA1 ALA 16 H -0.42 0.45 -0.14 -0.55 8.40 7.74 2dcfA1 ALA 16 HA -0.33 -0.02 0.36 -0.75 4.34 3.60 2dcfA1 ALA 16 HB3 -1.22 -0.00 0.09 -0.04 1.41 0.23 2dcfA1 ALA 17 H -0.03 0.05 0.16 -0.55 8.40 8.04 2dcfA1 ALA 17 HA -0.05 0.10 0.59 -0.75 4.34 4.23 2dcfA1 ALA 17 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 2dcfA1 ALA 18 H -0.03 0.10 0.14 -0.55 8.40 8.06 2dcfA1 ALA 18 HA -0.03 0.06 0.41 -0.75 4.34 4.03 2dcfA1 ALA 18 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2dcfA1 GLY 19 H -0.03 0.17 0.19 -0.55 8.43 8.21 2dcfA1 GLY 19 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 2dcfA1 GLY 19 HA3 -0.01 0.02 0.32 -0.51 4.01 3.84 2dcfA1 GLU 20 H -0.09 0.43 -0.33 -0.55 8.60 8.06 2dcfA1 GLU 20 HA -0.11 0.02 0.66 -0.75 4.29 4.11 2dcfA1 GLU 20 HB2 -0.04 0.03 0.02 -0.04 2.09 2.06 2dcfA1 GLU 20 HB3 -0.17 -0.04 -0.04 -0.04 1.99 1.70 2dcfA1 GLU 20 HG2 -0.01 0.15 -0.32 -0.04 2.34 2.11 2dcfA1 GLU 20 HG3 0.10 -0.07 -0.07 -0.04 2.34 2.26 2dcfA1 PRO 21 HA -0.32 -0.04 0.35 -0.51 4.44 3.92 2dcfA1 PRO 21 HB2 0.21 0.06 -0.06 -0.04 2.28 2.45 2dcfA1 PRO 21 HB3 -0.08 -0.01 -0.03 -0.04 2.02 1.86 2dcfA1 PRO 21 HG2 0.36 0.08 -0.06 -0.04 2.03 2.37 2dcfA1 PRO 21 HG3 0.56 0.03 0.00 -0.04 2.03 2.58 2dcfA1 PRO 21 HD2 -0.19 0.14 0.26 -0.04 3.68 3.85 2dcfA1 PRO 21 HD3 0.16 0.04 0.10 -0.04 3.65 3.91 2dcfA1 THR 22 H -0.01 -0.04 0.16 -0.55 8.28 7.84 2dcfA1 THR 22 HA 0.07 0.42 0.94 -0.75 4.39 5.07 2dcfA1 THR 22 HB 0.06 -0.02 0.24 -0.04 4.32 4.57 2dcfA1 THR 22 HG23 0.01 0.06 0.03 -0.04 1.22 1.27 2dcfA1 LEU 23 H 0.13 0.24 0.20 -0.55 8.37 8.39 2dcfA1 LEU 23 HA 0.39 0.15 0.45 -0.75 4.35 4.59 2dcfA1 LEU 23 HB2 0.12 0.10 0.19 -0.04 1.64 2.00 2dcfA1 LEU 23 HB3 0.13 -0.05 0.10 -0.04 1.64 1.78 2dcfA1 LEU 23 HG 0.23 -0.04 0.02 -0.04 1.64 1.80 2dcfA1 LEU 23 HD13 0.15 0.05 0.06 -0.04 0.93 1.15 2dcfA1 LEU 23 HD23 0.08 0.01 0.04 -0.04 0.89 0.98 2dcfA1 ASP 24 H 0.13 -0.00 -0.35 -0.55 8.40 7.63 2dcfA1 ASP 24 HA 0.05 0.25 0.71 -0.75 4.63 4.89 2dcfA1 ASP 24 HB2 0.05 -0.02 0.02 -0.04 2.71 2.72 2dcfA1 ASP 24 HB3 0.03 0.04 0.10 -0.04 2.70 2.82 2dcfA1 SER 25 H 0.12 0.27 -0.20 -0.55 8.46 8.10 2dcfA1 SER 25 HA -0.00 0.30 1.05 -0.75 4.49 5.08 2dcfA1 SER 25 HB2 0.08 0.06 0.12 -0.04 3.95 4.16 2dcfA1 SER 25 HB3 0.02 0.02 -0.07 -0.04 3.93 3.87 2dcfA1 TRP 26 H 0.21 0.30 -0.06 -0.55 7.97 7.87 2dcfA1 TRP 26 HA 0.14 0.03 0.14 -0.75 4.62 4.17 2dcfA1 TRP 26 HB2 0.20 -0.02 -0.00 -0.04 3.23 3.37 2dcfA1 TRP 26 HB3 0.15 0.11 0.01 -0.04 3.23 3.46 2dcfA1 TRP 26 HD1 0.08 0.01 0.07 -0.04 7.22 7.34 2dcfA1 TRP 26 HE1 0.06 0.07 0.04 -0.04 10.20 10.33 2dcfA1 TRP 26 HE3 0.29 -0.05 -0.36 -0.04 7.59 7.42 2dcfA1 TRP 26 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.41 2dcfA1 TRP 26 HZ3 0.27 -0.00 -0.13 -0.04 7.13 7.22 2dcfA1 TRP 26 HH2 0.02 -0.01 -0.06 -0.04 7.19 7.10 2dcfA1 GLN 27 H -0.53 0.07 -0.49 -0.55 8.47 6.97 2dcfA1 GLN 27 HA -0.04 0.13 0.58 -0.75 4.36 4.27 2dcfA1 GLN 27 HB2 -0.42 0.02 -0.06 -0.04 2.15 1.65 2dcfA1 GLN 27 HB3 -0.23 0.00 0.06 -0.04 2.02 1.81 2dcfA1 GLN 27 HG2 -1.52 0.03 -0.09 -0.04 2.40 0.78 2dcfA1 GLN 27 HG3 -2.30 -0.04 -0.10 -0.04 2.39 -0.09 2dcfA1 GLN 27 HE21 -0.24 -0.01 -0.02 -0.04 6.97 6.66 2dcfA1 GLN 27 HE22 -0.69 0.03 -0.04 -0.04 7.69 6.95 2dcfA1 GLU 28 H 0.05 0.47 -0.26 -0.55 8.60 8.31 2dcfA1 GLU 28 HA -0.02 0.17 0.71 -0.75 4.29 4.39 2dcfA1 GLU 28 HB2 0.18 0.04 0.08 -0.04 2.09 2.35 2dcfA1 GLU 28 HB3 0.02 0.08 0.12 -0.04 1.99 2.16 2dcfA1 GLU 28 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 2dcfA1 GLU 28 HG3 -0.02 -0.11 -0.03 -0.04 2.34 2.13 2dcfA1 PRO 29 HA -0.14 -0.08 0.50 -0.51 4.44 4.21 2dcfA1 PRO 29 HB2 -0.08 0.06 0.03 -0.04 2.28 2.25 2dcfA1 PRO 29 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 2dcfA1 PRO 29 HG2 -0.05 0.04 0.08 -0.04 2.03 2.07 2dcfA1 PRO 29 HG3 -0.04 0.05 0.08 -0.04 2.03 2.09 2dcfA1 PRO 29 HD2 -0.03 0.09 0.25 -0.04 3.68 3.95 2dcfA1 PRO 29 HD3 -0.03 0.19 0.20 -0.04 3.65 3.97 2dcfA1 PRO 30 HA -0.14 0.02 0.36 -0.51 4.44 4.17 2dcfA1 PRO 30 HB2 -0.06 0.06 0.06 -0.04 2.28 2.29 2dcfA1 PRO 30 HB3 -0.06 0.04 0.08 -0.04 2.02 2.04 2dcfA1 PRO 30 HG2 0.02 0.03 -0.06 -0.04 2.03 1.98 2dcfA1 PRO 30 HG3 -0.01 0.07 0.04 -0.04 2.03 2.08 2dcfA1 PRO 30 HD2 -0.56 0.08 0.28 -0.04 3.68 3.44 2dcfA1 PRO 30 HD3 -0.16 0.12 0.15 -0.04 3.65 3.72 2dcfA1 HIS 31 H -0.54 0.30 -0.16 -0.55 8.41 7.47 2dcfA1 HIS 31 HA -0.26 0.03 0.22 -0.75 4.63 3.87 2dcfA1 HIS 31 HB2 0.15 0.22 -0.00 -0.04 3.26 3.59 2dcfA1 HIS 31 HB3 0.29 -0.06 0.02 -0.04 3.20 3.41 2dcfA1 HIS 31 HD2 0.08 0.25 -0.04 -0.04 6.97 7.21 2dcfA1 HIS 31 HE1 0.10 -0.04 -0.03 -0.04 7.75 7.74 2dcfA1 ASN 32 H -0.10 0.22 -0.29 -0.55 8.53 7.82 2dcfA1 ASN 32 HA -0.13 0.17 0.16 -0.75 4.76 4.21 2dcfA1 ASN 32 HB2 -1.53 -0.05 -0.03 -0.04 2.88 1.23 2dcfA1 ASN 32 HB3 -0.25 0.08 -0.25 -0.04 2.79 2.34 2dcfA1 ASN 32 HD21 -0.08 -0.08 -0.14 -0.04 7.03 6.68 2dcfA1 ASN 32 HD22 -0.09 0.37 -0.16 -0.04 7.74 7.82 2dcfA1 ARG 33 H -0.20 0.20 -0.32 -0.55 8.46 7.59 2dcfA1 ARG 33 HA -0.13 0.05 0.42 -0.75 4.34 3.93 2dcfA1 ARG 33 HB2 -0.09 0.06 0.07 -0.04 1.90 1.90 2dcfA1 ARG 33 HB3 -0.02 0.01 0.00 -0.04 1.80 1.75 2dcfA1 ARG 33 HG2 -0.09 -0.03 -0.00 -0.04 1.67 1.51 2dcfA1 ARG 33 HG3 -0.10 0.02 0.03 -0.04 1.67 1.58 2dcfA1 ARG 33 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2dcfA1 ARG 33 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 2dcfA1 TRP 34 H 0.01 0.25 -0.12 -0.55 7.97 7.56 2dcfA1 TRP 34 HA 0.08 0.07 0.51 -0.75 4.62 4.53 2dcfA1 TRP 34 HB2 -0.22 -0.04 0.06 -0.04 3.23 2.99 2dcfA1 TRP 34 HB3 -0.27 0.12 0.13 -0.04 3.23 3.16 2dcfA1 TRP 34 HD1 -0.07 -0.04 0.03 -0.04 7.22 7.09 2dcfA1 TRP 34 HE1 -0.60 -0.01 0.01 -0.04 10.20 9.55 2dcfA1 TRP 34 HE3 0.12 0.02 -0.13 -0.04 7.59 7.57 2dcfA1 TRP 34 HZ2 -0.12 -0.03 -0.02 -0.04 7.44 7.24 2dcfA1 TRP 34 HZ3 0.08 -0.02 -0.12 -0.04 7.13 7.03 2dcfA1 TRP 34 HH2 0.01 0.02 -0.11 -0.04 7.19 7.07 2dcfA1 ALA 35 H 0.24 0.55 -0.03 -0.55 8.40 8.61 2dcfA1 ALA 35 HA -0.48 0.04 0.14 -0.75 4.34 3.28 2dcfA1 ALA 35 HB3 0.42 0.01 -0.02 -0.04 1.41 1.78 2dcfA1 PHE 36 H 0.05 0.66 -0.24 -0.55 8.34 8.26 2dcfA1 PHE 36 HA 0.00 -0.01 0.36 -0.75 4.62 4.21 2dcfA1 PHE 36 HB2 0.02 0.14 0.07 -0.04 3.15 3.33 2dcfA1 PHE 36 HB3 0.00 -0.07 0.06 -0.04 3.06 3.01 2dcfA1 PHE 36 HD2 0.18 -0.06 -0.11 -0.04 7.28 7.26 2dcfA1 PHE 36 HE2 0.18 -0.04 -0.05 -0.04 7.38 7.43 2dcfA1 PHE 36 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 2dcfA1 ALA 37 H -0.11 0.41 -0.55 -0.55 8.40 7.60 2dcfA1 ALA 37 HA -0.21 0.12 0.84 -0.75 4.34 4.34 2dcfA1 ALA 37 HB3 -0.25 0.01 0.11 -0.04 1.41 1.24 2dcfA1 HIS 38 H -0.37 0.48 -0.29 -0.55 8.41 7.68 2dcfA1 HIS 38 HA -0.32 0.10 0.78 -0.75 4.63 4.44 2dcfA1 HIS 38 HB2 -1.85 0.07 -0.02 -0.04 3.26 1.42 2dcfA1 HIS 38 HB3 -0.62 -0.10 0.15 -0.04 3.20 2.59 2dcfA1 HIS 38 HD2 -0.09 -0.07 0.01 -0.04 6.97 6.78 2dcfA1 HIS 38 HE1 -0.06 -0.04 -0.01 -0.04 7.75 7.59 2dcfA1 LEU 39 H -0.25 0.20 -0.02 -0.55 8.37 7.76 2dcfA1 LEU 39 HA -0.40 0.10 0.18 -0.75 4.35 3.47 2dcfA1 LEU 39 HB2 -0.25 0.12 0.10 -0.04 1.64 1.57 2dcfA1 LEU 39 HB3 -0.23 -0.01 0.04 -0.04 1.64 1.40 2dcfA1 LEU 39 HG -0.41 -0.01 -0.04 -0.04 1.64 1.13 2dcfA1 LEU 39 HD13 -1.33 -0.01 -0.02 -0.04 0.93 -0.47 2dcfA1 LEU 39 HD23 -0.22 0.00 -0.04 -0.04 0.89 0.60 2dcfA1 GLY 40 H -0.17 0.08 -0.29 -0.55 8.43 7.51 2dcfA1 GLY 40 HA2 -0.13 0.28 0.40 -0.51 4.01 4.06 2dcfA1 GLY 40 HA3 -0.10 -0.01 0.23 -0.51 4.01 3.62 2dcfA1 GLU 41 H -0.11 0.45 -0.38 -0.55 8.60 8.01 2dcfA1 GLU 41 HA 0.02 0.05 0.51 -0.75 4.29 4.11 2dcfA1 GLU 41 HB2 0.07 0.22 0.05 -0.04 2.09 2.39 2dcfA1 GLU 41 HB3 0.25 -0.03 0.03 -0.04 1.99 2.19 2dcfA1 GLU 41 HG2 0.08 -0.04 -0.01 -0.04 2.34 2.33 2dcfA1 GLU 41 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 2dcfA1 MET 42 H -0.16 0.42 -0.33 -0.55 8.47 7.85 2dcfA1 MET 42 HA -0.02 0.16 0.82 -0.75 4.52 4.72 2dcfA1 MET 42 HB2 -0.54 0.09 0.08 -0.04 2.15 1.74 2dcfA1 MET 42 HB3 -0.34 -0.10 -0.04 -0.04 2.03 1.51 2dcfA1 MET 42 HG2 -0.07 0.03 -0.18 -0.04 2.63 2.37 2dcfA1 MET 42 HG3 -0.15 -0.08 -0.11 -0.04 2.56 2.18 2dcfA1 MET 42 HE3 0.15 -0.01 -0.37 -0.04 2.10 1.83 2dcfA1 VAL 43 H -0.19 0.46 0.14 -0.55 8.24 8.10 2dcfA1 VAL 43 HA -0.07 0.19 0.95 -0.75 4.13 4.44 2dcfA1 VAL 43 HB -0.19 -0.03 -0.00 -0.04 2.12 1.86 2dcfA1 VAL 43 HG13 -0.04 0.05 -0.05 -0.04 0.97 0.89 2dcfA1 VAL 43 HG23 -0.22 -0.02 -0.17 -0.04 0.95 0.50 2dcfA1 PRO 44 HA -0.07 0.05 0.44 -0.51 4.44 4.35 2dcfA1 PRO 44 HB2 -0.05 -0.02 0.03 -0.04 2.28 2.19 2dcfA1 PRO 44 HB3 -0.07 0.01 0.07 -0.04 2.02 2.00 2dcfA1 PRO 44 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 2dcfA1 PRO 44 HG3 -0.05 0.08 0.06 -0.04 2.03 2.08 2dcfA1 PRO 44 HD2 -0.03 0.05 0.20 -0.04 3.68 3.86 2dcfA1 PRO 44 HD3 -0.04 0.21 0.20 -0.04 3.65 3.98 2dcfA1 SER 45 H -0.07 0.22 0.23 -0.55 8.46 8.28 2dcfA1 SER 45 HA -0.07 0.12 0.85 -0.75 4.49 4.64 2dcfA1 SER 45 HB2 -0.08 -0.06 0.01 -0.04 3.95 3.78 2dcfA1 SER 45 HB3 -0.08 0.00 -0.03 -0.04 3.93 3.78 2dcfA1 ALA 46 H -0.06 0.18 0.14 -0.55 8.40 8.12 2dcfA1 ALA 46 HA -0.06 0.15 0.91 -0.75 4.34 4.58 2dcfA1 ALA 46 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 2dcfA1 ALA 47 H -0.06 0.12 0.14 -0.55 8.40 8.05 2dcfA1 ALA 47 HA -0.06 0.10 0.62 -0.75 4.34 4.25 2dcfA1 ALA 47 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2dcfA1 VAL 48 H -0.05 0.20 0.11 -0.55 8.24 7.96 2dcfA1 VAL 48 HA -0.04 0.14 0.83 -0.75 4.13 4.30 2dcfA1 VAL 48 HB -0.04 -0.02 0.16 -0.04 2.12 2.18 2dcfA1 VAL 48 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.82 2dcfA1 VAL 48 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 2dcfA1 SER 49 H -0.04 0.16 0.04 -0.55 8.46 8.08 2dcfA1 SER 49 HA -0.05 -0.02 0.11 -0.75 4.49 3.78 2dcfA1 SER 49 HB2 -0.05 0.02 0.06 -0.04 3.95 3.94 2dcfA1 SER 49 HB3 -0.04 0.08 0.12 -0.04 3.93 4.06 2dcfA1 ARG 50 H -0.04 0.11 0.17 -0.55 8.46 8.15 2dcfA1 ARG 50 HA -0.03 0.16 0.67 -0.75 4.34 4.38 2dcfA1 ARG 50 HB2 -0.03 0.01 0.14 -0.04 1.90 1.97 2dcfA1 ARG 50 HB3 -0.03 0.03 0.13 -0.04 1.80 1.88 2dcfA1 ARG 50 HG2 -0.04 -0.07 0.07 -0.04 1.67 1.59 2dcfA1 ARG 50 HG3 -0.03 0.03 -0.24 -0.04 1.67 1.39 2dcfA1 ARG 50 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.15 2dcfA1 ARG 50 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 2dcfA1 ARG 51 H -0.04 -0.03 -0.23 -0.55 8.46 7.61 2dcfA1 ARG 51 HA -0.03 0.22 0.78 -0.75 4.34 4.56 2dcfA1 ARG 51 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.81 2dcfA1 ARG 51 HB3 -0.03 0.12 -0.03 -0.04 1.80 1.82 2dcfA1 ARG 51 HG2 -0.03 0.06 -0.06 -0.04 1.67 1.60 2dcfA1 ARG 51 HG3 -0.04 -0.13 -0.10 -0.04 1.67 1.37 2dcfA1 ARG 51 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 2dcfA1 ARG 51 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.14 2dcfA1 PRO 52 HA -0.02 0.14 0.23 -0.51 4.44 4.28 2dcfA1 PRO 52 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 2dcfA1 PRO 52 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2dcfA1 PRO 52 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 2dcfA1 PRO 52 HG3 -0.02 0.07 0.01 -0.04 2.03 2.06 2dcfA1 PRO 52 HD2 -0.02 0.06 0.16 -0.04 3.68 3.85 2dcfA1 PRO 52 HD3 -0.02 0.31 0.27 -0.04 3.65 4.16 2dcfA1 GLY 57 HA2 0.03 -0.02 0.18 -0.51 4.01 3.69 2dcfA1 GLY 57 HA3 0.07 -0.01 0.16 -0.51 4.01 3.73 2dcfA1 HIS 58 H -0.16 0.34 0.17 -0.55 8.41 8.22 2dcfA1 HIS 58 HA 0.01 0.09 0.80 -0.75 4.63 4.78 2dcfA1 HIS 58 HB2 0.01 -0.01 0.10 -0.04 3.26 3.33 2dcfA1 HIS 58 HB3 0.01 0.02 -0.12 -0.04 3.20 3.06 2dcfA1 HIS 58 HD2 0.01 0.20 -0.12 -0.04 6.97 7.01 2dcfA1 HIS 58 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2dcfA1 ALA 59 H 0.08 0.07 0.16 -0.55 8.40 8.16 2dcfA1 ALA 59 HA -0.12 0.26 0.29 -0.75 4.34 4.01 2dcfA1 ALA 59 HB3 -0.00 -0.03 0.07 -0.04 1.41 1.40 2dcfA1 LEU 60 H -0.17 0.66 0.30 -0.55 8.37 8.62 2dcfA1 LEU 60 HA 0.06 0.14 0.92 -0.75 4.35 4.71 2dcfA1 LEU 60 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 2dcfA1 LEU 60 HB3 0.12 -0.03 0.21 -0.04 1.64 1.91 2dcfA1 LEU 60 HG 0.14 -0.06 -0.29 -0.04 1.64 1.38 2dcfA1 LEU 60 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 2dcfA1 LEU 60 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.93 2dcfA1 ALA 61 H 0.10 0.26 0.07 -0.55 8.40 8.28 2dcfA1 ALA 61 HA 0.21 0.21 1.06 -0.75 4.34 5.06 2dcfA1 ALA 61 HB3 0.19 -0.00 0.04 -0.04 1.41 1.59 2dcfA1 ARG 62 H 0.13 0.79 0.16 -0.55 8.46 8.99 2dcfA1 ARG 62 HA 0.08 0.15 0.87 -0.75 4.34 4.68 2dcfA1 ARG 62 HB2 0.10 -0.01 0.19 -0.04 1.90 2.14 2dcfA1 ARG 62 HB3 0.07 0.01 0.15 -0.04 1.80 2.00 2dcfA1 ARG 62 HG2 0.08 0.07 -0.06 -0.04 1.67 1.72 2dcfA1 ARG 62 HG3 0.10 -0.08 -0.38 -0.04 1.67 1.28 2dcfA1 ARG 62 HD2 0.08 0.01 -0.06 -0.04 3.22 3.21 2dcfA1 ARG 62 HD3 0.10 -0.01 -0.05 -0.04 3.22 3.22 2dcfA1 LEU 63 H 0.08 0.20 -0.06 -0.55 8.37 8.04 2dcfA1 LEU 63 HA 0.12 0.04 0.40 -0.75 4.35 4.16 2dcfA1 LEU 63 HB2 0.04 0.05 -0.00 -0.04 1.64 1.69 2dcfA1 LEU 63 HB3 0.05 0.01 -0.00 -0.04 1.64 1.65 2dcfA1 LEU 63 HG 0.09 -0.05 -0.05 -0.04 1.64 1.59 2dcfA1 LEU 63 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.77 2dcfA1 LEU 63 HD23 0.10 0.02 -0.21 -0.04 0.89 0.75 2dcfA1 GLY 64 H 0.06 -0.01 -0.30 -0.55 8.43 7.63 2dcfA1 GLY 64 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 2dcfA1 GLY 64 HA3 0.05 0.26 0.30 -0.51 4.01 4.11 2dcfA1 ALA 65 H 0.04 0.27 0.27 -0.55 8.40 8.43 2dcfA1 ALA 65 HA 0.02 0.07 0.41 -0.75 4.34 4.09 2dcfA1 ALA 65 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 2dcfA1 ILE 66 H 0.04 0.25 0.06 -0.55 8.25 8.05 2dcfA1 ILE 66 HA 0.03 0.11 0.29 -0.75 4.18 3.85 2dcfA1 ILE 66 HB 0.04 -0.02 0.05 -0.04 1.89 1.92 2dcfA1 ILE 66 HG12 0.07 0.26 0.08 -0.04 1.49 1.87 2dcfA1 ILE 66 HG13 0.05 -0.04 -0.31 -0.04 1.21 0.87 2dcfA1 ILE 66 HG23 0.05 0.03 -0.04 -0.04 0.93 0.93 2dcfA1 ILE 66 HD13 0.16 -0.03 -0.09 -0.04 0.88 0.88 2dcfA1 ALA 67 H 0.03 0.28 -0.99 -0.55 8.40 7.18 2dcfA1 ALA 67 HA 0.00 0.09 0.24 -0.75 4.34 3.91 2dcfA1 ALA 67 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 2dcfA1 ALA 68 H 0.01 0.54 -0.19 -0.55 8.40 8.21 2dcfA1 ALA 68 HA 0.01 0.05 0.41 -0.75 4.34 4.04 2dcfA1 ALA 68 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 2dcfA1 GLN 69 H 0.01 0.17 -0.27 -0.55 8.47 7.84 2dcfA1 GLN 69 HA 0.00 0.10 0.64 -0.75 4.36 4.34 2dcfA1 GLN 69 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 2dcfA1 GLN 69 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 2dcfA1 GLN 69 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 2dcfA1 GLN 69 HG3 0.01 -0.08 -0.04 -0.04 2.39 2.24 2dcfA1 GLN 69 HE21 0.02 0.27 0.08 -0.04 6.97 7.30 2dcfA1 GLN 69 HE22 0.02 -0.09 0.01 -0.04 7.69 7.58 2dcfA1 LEU 70 H -0.00 0.44 -0.28 -0.55 8.37 7.98 2dcfA1 LEU 70 HA -0.02 0.14 0.75 -0.75 4.35 4.46 2dcfA1 LEU 70 HB2 -0.03 0.00 0.12 -0.04 1.64 1.69 2dcfA1 LEU 70 HB3 -0.05 -0.13 0.03 -0.04 1.64 1.46 2dcfA1 LEU 70 HG 0.00 0.02 -0.28 -0.04 1.64 1.33 2dcfA1 LEU 70 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2dcfA1 LEU 70 HD23 -0.02 0.08 -0.12 -0.04 0.89 0.79 2dcfA1 PRO 71 HA -0.02 0.23 0.51 -0.51 4.44 4.65 2dcfA1 PRO 71 HB2 -0.01 -0.04 -0.02 -0.04 2.28 2.16 2dcfA1 PRO 71 HB3 -0.01 0.09 0.10 -0.04 2.02 2.15 2dcfA1 PRO 71 HG2 -0.02 -0.07 0.03 -0.04 2.03 1.93 2dcfA1 PRO 71 HG3 -0.01 0.08 0.01 -0.04 2.03 2.07 2dcfA1 PRO 71 HD2 -0.02 0.11 -0.01 -0.04 3.68 3.73 2dcfA1 PRO 71 HD3 -0.01 0.30 -0.40 -0.04 3.65 3.50 2dcfA1 ASP 72 H -0.04 0.17 -0.28 -0.55 8.40 7.71 2dcfA1 ASP 72 HA -0.05 0.17 0.70 -0.75 4.63 4.70 2dcfA1 ASP 72 HB2 -0.05 0.06 0.00 -0.04 2.71 2.68 2dcfA1 ASP 72 HB3 -0.05 -0.06 0.13 -0.04 2.70 2.68 2dcfA1 LEU 73 H -0.07 0.53 -0.49 -0.55 8.37 7.79 2dcfA1 LEU 73 HA -0.14 0.04 0.19 -0.75 4.35 3.68 2dcfA1 LEU 73 HB2 -0.09 0.17 0.06 -0.04 1.64 1.73 2dcfA1 LEU 73 HB3 -0.11 0.00 0.04 -0.04 1.64 1.53 2dcfA1 LEU 73 HG -0.34 -0.06 -0.28 -0.04 1.64 0.92 2dcfA1 LEU 73 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.56 2dcfA1 LEU 73 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 2dcfA1 GLU 74 H -0.12 0.22 -0.17 -0.55 8.60 7.98 2dcfA1 GLU 74 HA -0.40 0.07 0.30 -0.75 4.29 3.50 2dcfA1 GLU 74 HB2 -0.07 0.02 0.06 -0.04 2.09 2.05 2dcfA1 GLU 74 HB3 -0.07 0.02 0.04 -0.04 1.99 1.94 2dcfA1 GLU 74 HG2 -0.05 0.01 -0.24 -0.04 2.34 2.02 2dcfA1 GLU 74 HG3 -0.18 -0.01 -0.02 -0.04 2.34 2.09 2dcfA1 GLN 75 H -0.10 0.15 -0.28 -0.55 8.47 7.70 2dcfA1 GLN 75 HA -0.09 0.04 0.43 -0.75 4.36 3.99 2dcfA1 GLN 75 HB2 -0.05 -0.02 0.08 -0.04 2.15 2.12 2dcfA1 GLN 75 HB3 -0.07 0.17 0.08 -0.04 2.02 2.16 2dcfA1 GLN 75 HG2 -0.05 0.00 -0.18 -0.04 2.40 2.13 2dcfA1 GLN 75 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.33 2dcfA1 GLN 75 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 2dcfA1 GLN 75 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2dcfA1 ARG 76 H -0.14 0.44 -0.23 -0.55 8.46 7.99 2dcfA1 ARG 76 HA -0.08 0.02 0.39 -0.75 4.34 3.91 2dcfA1 ARG 76 HB2 -0.16 0.12 0.07 -0.04 1.90 1.89 2dcfA1 ARG 76 HB3 -0.11 -0.02 -0.03 -0.04 1.80 1.59 2dcfA1 ARG 76 HG2 -0.07 -0.03 -0.04 -0.04 1.67 1.48 2dcfA1 ARG 76 HG3 -0.09 0.18 -0.04 -0.04 1.67 1.68 2dcfA1 ARG 76 HD2 -0.07 -0.04 -0.14 -0.04 3.22 2.94 2dcfA1 ARG 76 HD3 -0.10 -0.03 -0.18 -0.04 3.22 2.88 2dcfA1 LEU 77 H -0.29 0.55 -0.18 -0.55 8.37 7.91 2dcfA1 LEU 77 HA -0.23 0.05 0.43 -0.75 4.35 3.84 2dcfA1 LEU 77 HB2 -0.69 0.12 0.09 -0.04 1.64 1.11 2dcfA1 LEU 77 HB3 -0.56 -0.04 -0.09 -0.04 1.64 0.91 2dcfA1 LEU 77 HG -0.53 0.21 -0.06 -0.04 1.64 1.22 2dcfA1 LEU 77 HD13 -0.87 -0.03 -0.17 -0.04 0.93 -0.17 2dcfA1 LEU 77 HD23 -0.68 -0.01 -0.12 -0.04 0.89 0.04 2dcfA1 GLU 78 H -0.22 0.55 -0.12 -0.55 8.60 8.26 2dcfA1 GLU 78 HA -0.10 0.03 0.42 -0.75 4.29 3.88 2dcfA1 GLU 78 HB2 -0.09 0.13 0.18 -0.04 2.09 2.26 2dcfA1 GLU 78 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.84 2dcfA1 GLU 78 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2dcfA1 GLU 78 HG3 -0.13 0.22 0.05 -0.04 2.34 2.43 2dcfA1 GLN 79 H -0.08 0.52 -0.23 -0.55 8.47 8.13 2dcfA1 GLN 79 HA -0.01 0.01 0.34 -0.75 4.36 3.95 2dcfA1 GLN 79 HB2 -0.00 0.12 0.09 -0.04 2.15 2.32 2dcfA1 GLN 79 HB3 0.08 -0.08 0.04 -0.04 2.02 2.02 2dcfA1 GLN 79 HG2 0.00 -0.07 0.02 -0.04 2.40 2.32 2dcfA1 GLN 79 HG3 -0.04 0.27 0.09 -0.04 2.39 2.67 2dcfA1 GLN 79 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.80 2dcfA1 GLN 79 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.56 2dcfA1 THR 80 H -0.00 0.33 -0.57 -0.55 8.28 7.48 2dcfA1 THR 80 HA 0.14 0.11 0.84 -0.75 4.39 4.73 2dcfA1 THR 80 HB 0.27 -0.07 0.12 -0.04 4.32 4.59 2dcfA1 THR 80 HG23 0.08 -0.01 -0.16 -0.04 1.22 1.09 2dcfA1 TYR 81 H -0.07 0.48 -0.41 -0.55 8.29 7.74 2dcfA1 TYR 81 HA 0.00 0.08 0.28 -0.75 4.56 4.17 2dcfA1 TYR 81 HB2 0.00 -0.01 -0.59 -0.04 3.06 2.42 2dcfA1 TYR 81 HB3 -0.02 -0.04 -0.08 -0.04 2.98 2.80 2dcfA1 TYR 81 HD2 -0.18 0.00 -0.10 -0.04 7.15 6.83 2dcfA1 TYR 81 HE2 0.12 -0.02 0.03 -0.04 6.85 6.93 2dcfA1 THR 82 H 0.01 0.40 -0.12 -0.55 8.28 8.02 2dcfA1 THR 82 HA 0.01 0.08 0.44 -0.75 4.39 4.17 2dcfA1 THR 82 HB -0.04 -0.10 -0.15 -0.04 4.32 4.00 2dcfA1 THR 82 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.91 2dcfA1 ASP 83 H -0.10 0.66 0.55 -0.55 8.40 8.96 2dcfA1 ASP 83 HA -0.08 0.08 0.84 -0.75 4.63 4.72 2dcfA1 ASP 83 HB2 -0.37 0.06 0.00 -0.04 2.71 2.37 2dcfA1 ASP 83 HB3 -0.51 -0.05 -0.03 -0.04 2.70 2.07 2dcfA1 ALA 84 H -0.23 0.57 0.39 -0.55 8.40 8.58 2dcfA1 ALA 84 HA -0.12 0.31 0.94 -0.75 4.34 4.71 2dcfA1 ALA 84 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.33 2dcfA1 PHE 85 H -0.23 0.62 0.37 -0.55 8.34 8.54 2dcfA1 PHE 85 HA -0.08 0.35 0.98 -0.75 4.62 5.12 2dcfA1 PHE 85 HB2 -0.05 0.02 -0.13 -0.04 3.15 2.95 2dcfA1 PHE 85 HB3 -0.00 -0.07 0.05 -0.04 3.06 3.00 2dcfA1 PHE 85 HD2 -0.05 -0.04 -0.18 -0.04 7.28 6.97 2dcfA1 PHE 85 HE2 -0.06 -0.02 -0.21 -0.04 7.38 7.04 2dcfA1 PHE 85 HZ -0.06 0.01 -0.17 -0.04 7.32 7.06 2dcfA1 LEU 86 H -0.52 0.66 0.35 -0.55 8.37 8.31 2dcfA1 LEU 86 HA -0.27 0.27 0.95 -0.75 4.35 4.55 2dcfA1 LEU 86 HB2 -0.04 -0.03 -0.19 -0.04 1.64 1.34 2dcfA1 LEU 86 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 2dcfA1 LEU 86 HG -0.03 0.13 0.08 -0.04 1.64 1.78 2dcfA1 LEU 86 HD13 0.11 -0.03 -0.07 -0.04 0.93 0.90 2dcfA1 LEU 86 HD23 -0.02 -0.00 -0.35 -0.04 0.89 0.49 2dcfA1 VAL 87 H -0.18 0.66 0.34 -0.55 8.24 8.51 2dcfA1 VAL 87 HA -0.15 0.32 1.16 -0.75 4.13 4.71 2dcfA1 VAL 87 HB -0.05 -0.12 0.14 -0.04 2.12 2.04 2dcfA1 VAL 87 HG13 0.00 0.02 -0.21 -0.04 0.97 0.74 2dcfA1 VAL 87 HG23 -0.26 -0.00 -0.17 -0.04 0.95 0.47 2dcfA1 LEU 88 H -0.02 0.74 0.31 -0.55 8.37 8.86 2dcfA1 LEU 88 HA 0.00 0.22 0.91 -0.75 4.35 4.73 2dcfA1 LEU 88 HB2 0.01 -0.09 -0.07 -0.04 1.64 1.45 2dcfA1 LEU 88 HB3 0.02 -0.07 0.18 -0.04 1.64 1.73 2dcfA1 LEU 88 HG 0.01 0.21 -0.46 -0.04 1.64 1.37 2dcfA1 LEU 88 HD13 0.01 0.00 -0.49 -0.04 0.93 0.42 2dcfA1 LEU 88 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.72 2dcfA1 ARG 89 H 0.01 0.52 0.20 -0.55 8.46 8.65 2dcfA1 ARG 89 HA 0.03 0.17 0.89 -0.75 4.34 4.67 2dcfA1 ARG 89 HB2 0.03 -0.06 0.01 -0.04 1.90 1.83 2dcfA1 ARG 89 HB3 0.02 -0.06 0.17 -0.04 1.80 1.89 2dcfA1 ARG 89 HG2 0.02 0.08 -0.14 -0.04 1.67 1.59 2dcfA1 ARG 89 HG3 0.03 0.08 0.02 -0.04 1.67 1.75 2dcfA1 ARG 89 HD2 0.02 -0.09 -0.02 -0.04 3.22 3.09 2dcfA1 ARG 89 HD3 0.02 0.02 -0.02 -0.04 3.22 3.21 2dcfA1 GLY 90 H 0.02 0.68 0.22 -0.55 8.43 8.81 2dcfA1 GLY 90 HA2 0.01 0.11 0.40 -0.51 4.01 4.02 2dcfA1 GLY 90 HA3 0.01 -0.06 0.68 -0.51 4.01 4.13 2dcfA1 THR 91 H 0.01 0.11 0.21 -0.55 8.28 8.06 2dcfA1 THR 91 HA 0.00 0.22 0.76 -0.75 4.39 4.62 2dcfA1 THR 91 HB 0.00 -0.01 0.14 -0.04 4.32 4.41 2dcfA1 THR 91 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 2dcfA1 GLU 92 H 0.01 0.55 -0.12 -0.55 8.60 8.49 2dcfA1 GLU 92 HA 0.01 0.12 0.76 -0.75 4.29 4.43 2dcfA1 GLU 92 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 2dcfA1 GLU 92 HB3 0.01 0.12 0.15 -0.04 1.99 2.23 2dcfA1 GLU 92 HG2 0.02 0.04 -0.50 -0.04 2.34 1.86 2dcfA1 GLU 92 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.29 2dcfA1 VAL 93 H 0.02 0.16 0.17 -0.55 8.24 8.04 2dcfA1 VAL 93 HA 0.01 0.20 0.87 -0.75 4.13 4.46 2dcfA1 VAL 93 HB 0.03 -0.02 0.19 -0.04 2.12 2.29 2dcfA1 VAL 93 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 2dcfA1 VAL 93 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2dcfA1 VAL 94 H 0.01 0.58 0.39 -0.55 8.24 8.67 2dcfA1 VAL 94 HA 0.03 0.18 0.84 -0.75 4.13 4.42 2dcfA1 VAL 94 HB 0.03 -0.10 0.13 -0.04 2.12 2.14 2dcfA1 VAL 94 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 2dcfA1 VAL 94 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 2dcfA1 ALA 95 H 0.01 0.27 0.21 -0.55 8.40 8.34 2dcfA1 ALA 95 HA 0.07 0.32 0.54 -0.75 4.34 4.52 2dcfA1 ALA 95 HB3 0.11 0.00 -0.02 -0.04 1.41 1.46 2dcfA1 GLU 96 H 0.11 0.56 0.11 -0.55 8.60 8.83 2dcfA1 GLU 96 HA -0.03 0.30 0.95 -0.75 4.29 4.76 2dcfA1 GLU 96 HB2 0.12 -0.05 0.03 -0.04 2.09 2.15 2dcfA1 GLU 96 HB3 0.09 0.03 0.02 -0.04 1.99 2.09 2dcfA1 GLU 96 HG2 0.07 0.04 0.07 -0.04 2.34 2.49 2dcfA1 GLU 96 HG3 0.07 -0.05 -0.40 -0.04 2.34 1.92 2dcfA1 TYR 97 H -0.21 0.72 0.37 -0.55 8.29 8.62 2dcfA1 TYR 97 HA -0.06 0.32 0.69 -0.75 4.56 4.75 2dcfA1 TYR 97 HB2 -0.01 -0.04 -0.01 -0.04 3.06 2.96 2dcfA1 TYR 97 HB3 0.02 -0.05 -0.03 -0.04 2.98 2.88 2dcfA1 TYR 97 HD2 -0.05 -0.08 -0.27 -0.04 7.15 6.71 2dcfA1 TYR 97 HE2 -0.04 0.07 -0.25 -0.04 6.85 6.59 2dcfA1 TYR 98 H -0.51 0.58 0.32 -0.55 8.29 8.13 2dcfA1 TYR 98 HA -0.18 0.29 0.85 -0.75 4.56 4.76 2dcfA1 TYR 98 HB2 -0.09 -0.10 0.18 -0.04 3.06 3.01 2dcfA1 TYR 98 HB3 0.14 0.28 0.09 -0.04 2.98 3.45 2dcfA1 TYR 98 HD2 0.11 0.06 -0.01 -0.04 7.15 7.27 2dcfA1 TYR 98 HE2 0.10 -0.06 0.01 -0.04 6.85 6.86 2dcfA1 ARG 99 H -0.07 0.50 0.19 -0.55 8.46 8.54 2dcfA1 ARG 99 HA -0.16 -0.07 0.39 -0.75 4.34 3.76 2dcfA1 ARG 99 HB2 0.06 -0.06 0.12 -0.04 1.90 1.97 2dcfA1 ARG 99 HB3 0.09 0.26 0.19 -0.04 1.80 2.30 2dcfA1 ARG 99 HG2 0.03 0.02 0.15 -0.04 1.67 1.83 2dcfA1 ARG 99 HG3 0.12 -0.04 -0.35 -0.04 1.67 1.35 2dcfA1 ARG 99 HD2 0.07 0.05 -0.05 -0.04 3.22 3.25 2dcfA1 ARG 99 HD3 0.06 0.05 -0.05 -0.04 3.22 3.23 2dcfA1 ALA 100 H 0.01 0.04 0.09 -0.55 8.40 7.99 2dcfA1 ALA 100 HA -0.04 0.17 0.03 -0.75 4.34 3.74 2dcfA1 ALA 100 HB3 0.03 -0.00 -0.12 -0.04 1.41 1.28 2dcfA1 GLY 101 H -0.03 0.24 0.05 -0.55 8.43 8.14 2dcfA1 GLY 101 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 2dcfA1 GLY 101 HA3 0.04 0.13 0.53 -0.51 4.01 4.20 2dcfA1 PHE 102 H 0.12 0.54 -0.39 -0.55 8.34 8.06 2dcfA1 PHE 102 HA -0.02 0.09 0.90 -0.75 4.62 4.83 2dcfA1 PHE 102 HB2 0.04 -0.01 -0.14 -0.04 3.15 3.00 2dcfA1 PHE 102 HB3 0.05 0.06 0.08 -0.04 3.06 3.21 2dcfA1 PHE 102 HD2 0.11 -0.03 -0.20 -0.04 7.28 7.11 2dcfA1 PHE 102 HE2 0.14 -0.00 -0.14 -0.04 7.38 7.33 2dcfA1 PHE 102 HZ 0.15 -0.02 -0.48 -0.04 7.32 6.93 2dcfA1 ALA 103 H -0.45 0.11 0.07 -0.55 8.40 7.58 2dcfA1 ALA 103 HA -0.20 0.22 0.54 -0.75 4.34 4.15 2dcfA1 ALA 103 HB3 -0.23 0.00 0.04 -0.04 1.41 1.18 2dcfA1 PRO 104 HA -1.42 0.09 0.43 -0.51 4.44 3.03 2dcfA1 PRO 104 HB2 -0.26 0.02 0.03 -0.04 2.28 2.03 2dcfA1 PRO 104 HB3 -0.50 0.02 0.10 -0.04 2.02 1.59 2dcfA1 PRO 104 HG2 -0.19 0.05 0.08 -0.04 2.03 1.93 2dcfA1 PRO 104 HG3 -0.47 0.07 0.09 -0.04 2.03 1.68 2dcfA1 PRO 104 HD2 -0.23 0.07 0.20 -0.04 3.68 3.68 2dcfA1 PRO 104 HD3 -0.26 0.23 0.25 -0.04 3.65 3.83 2dcfA1 ASP 105 H -0.22 0.08 -0.32 -0.55 8.40 7.38 2dcfA1 ASP 105 HA -0.06 0.13 0.77 -0.75 4.63 4.72 2dcfA1 ASP 105 HB2 -0.05 0.01 0.09 -0.04 2.71 2.73 2dcfA1 ASP 105 HB3 -0.07 -0.00 -0.02 -0.04 2.70 2.56 2dcfA1 ASP 106 H -0.36 0.43 -0.36 -0.55 8.40 7.56 2dcfA1 ASP 106 HA -0.23 0.05 0.62 -0.75 4.63 4.32 2dcfA1 ASP 106 HB2 -1.53 0.20 0.08 -0.04 2.71 1.42 2dcfA1 ASP 106 HB3 -0.83 0.13 0.00 -0.04 2.70 1.95 2dcfA1 ARG 107 H -0.08 0.10 0.08 -0.55 8.46 8.00 2dcfA1 ARG 107 HA 0.15 0.18 0.32 -0.75 4.34 4.24 2dcfA1 ARG 107 HB2 -0.00 -0.00 -0.07 -0.04 1.90 1.78 2dcfA1 ARG 107 HB3 0.04 -0.07 -0.28 -0.04 1.80 1.45 2dcfA1 ARG 107 HG2 0.06 -0.13 -0.29 -0.04 1.67 1.28 2dcfA1 ARG 107 HG3 -0.00 0.04 -0.15 -0.04 1.67 1.52 2dcfA1 ARG 107 HD2 -0.04 -0.01 -0.25 -0.04 3.22 2.89 2dcfA1 ARG 107 HD3 0.00 0.29 -0.05 -0.04 3.22 3.43 2dcfA1 HIS 108 H 0.23 0.47 0.22 -0.55 8.41 8.77 2dcfA1 HIS 108 HA 0.14 0.13 0.80 -0.75 4.63 4.94 2dcfA1 HIS 108 HB2 0.26 0.01 -0.24 -0.04 3.26 3.25 2dcfA1 HIS 108 HB3 0.09 -0.01 -0.01 -0.04 3.20 3.22 2dcfA1 HIS 108 HD2 -0.37 -0.01 -0.12 -0.04 6.97 6.43 2dcfA1 HIS 108 HE1 -0.12 0.17 0.04 -0.04 7.75 7.80 2dcfA1 LEU 109 H -0.24 0.15 0.11 -0.55 8.37 7.85 2dcfA1 LEU 109 HA 0.04 0.12 0.57 -0.75 4.35 4.33 2dcfA1 LEU 109 HB2 -0.13 0.02 0.11 -0.04 1.64 1.60 2dcfA1 LEU 109 HB3 -0.15 0.05 0.12 -0.04 1.64 1.62 2dcfA1 LEU 109 HG 0.08 -0.22 -0.08 -0.04 1.64 1.38 2dcfA1 LEU 109 HD13 0.15 0.08 0.04 -0.04 0.93 1.16 2dcfA1 LEU 109 HD23 -0.18 0.01 0.00 -0.04 0.89 0.69 2dcfA1 LEU 110 H 0.10 0.66 0.37 -0.55 8.37 8.95 2dcfA1 LEU 110 HA 0.09 0.17 0.65 -0.75 4.35 4.51 2dcfA1 LEU 110 HB2 0.07 0.03 0.02 -0.04 1.64 1.72 2dcfA1 LEU 110 HB3 0.06 -0.18 -0.05 -0.04 1.64 1.42 2dcfA1 LEU 110 HG 0.06 0.11 -0.18 -0.04 1.64 1.58 2dcfA1 LEU 110 HD13 0.06 -0.03 -0.21 -0.04 0.93 0.70 2dcfA1 LEU 110 HD23 0.10 0.01 -0.19 -0.04 0.89 0.76 2dcfA1 MET 111 H 0.15 0.13 0.00 -0.55 8.47 8.21 2dcfA1 MET 111 HA 0.24 0.20 0.47 -0.75 4.52 4.67 2dcfA1 MET 111 HB2 0.04 0.14 -0.00 -0.04 2.15 2.29 2dcfA1 MET 111 HB3 0.07 -0.30 0.39 -0.04 2.03 2.16 2dcfA1 MET 111 HG2 0.08 0.05 -0.12 -0.04 2.63 2.59 2dcfA1 MET 111 HG3 0.07 0.21 -0.03 -0.04 2.56 2.76 2dcfA1 MET 111 HE3 0.04 0.02 -0.03 -0.04 2.10 2.09 2dcfA1 ALA 112 H 0.08 -0.02 0.42 -0.55 8.40 8.34 2dcfA1 ALA 112 HA 0.07 0.29 0.45 -0.75 4.34 4.39 2dcfA1 ALA 112 HB3 0.25 0.02 0.33 -0.04 1.41 1.98 2dcfA1 VAL 113 H 0.05 0.45 -0.43 -0.55 8.24 7.76 2dcfA1 VAL 113 HA -0.02 -0.02 0.54 -0.75 4.13 3.87 2dcfA1 VAL 113 HB 0.04 0.12 -0.07 -0.04 2.12 2.17 2dcfA1 VAL 113 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 2dcfA1 VAL 113 HG23 0.03 -0.03 -0.41 -0.04 0.95 0.50 2dcfA1 SER 114 H 0.04 0.62 -0.28 -0.55 8.46 8.29 2dcfA1 SER 114 HA 0.02 0.00 0.33 -0.75 4.49 4.10 2dcfA1 SER 114 HB2 -0.00 0.07 -0.35 -0.04 3.95 3.63 2dcfA1 SER 114 HB3 0.02 0.03 -0.09 -0.04 3.93 3.85 2dcfA1 LYS 115 H 0.00 0.40 -0.34 -0.55 8.42 7.94 2dcfA1 LYS 115 HA -0.04 -0.00 0.39 -0.75 4.32 3.91 2dcfA1 LYS 115 HB2 0.04 0.23 0.22 -0.04 1.87 2.31 2dcfA1 LYS 115 HB3 0.00 -0.07 0.09 -0.04 1.79 1.76 2dcfA1 LYS 115 HG2 -0.06 -0.16 0.14 -0.04 1.46 1.34 2dcfA1 LYS 115 HG3 0.04 0.15 0.27 -0.04 1.46 1.87 2dcfA1 LYS 115 HD2 0.24 0.06 0.10 -0.04 1.69 2.05 2dcfA1 LYS 115 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.63 2dcfA1 LYS 115 HE2 -0.46 -0.08 -0.06 -0.04 2.99 2.35 2dcfA1 LYS 115 HE3 -0.16 -0.09 0.11 -0.04 2.99 2.81 2dcfA1 SER 116 H -0.19 0.31 -0.16 -0.55 8.46 7.88 2dcfA1 SER 116 HA -0.46 0.14 0.44 -0.75 4.49 3.86 2dcfA1 SER 116 HB2 -0.61 0.07 0.16 -0.04 3.95 3.53 2dcfA1 SER 116 HB3 -1.81 -0.02 0.06 -0.04 3.93 2.11 2dcfA1 LEU 117 H -0.05 0.29 -0.29 -0.55 8.37 7.77 2dcfA1 LEU 117 HA 0.12 0.08 0.50 -0.75 4.35 4.30 2dcfA1 LEU 117 HB2 0.08 0.15 0.10 -0.04 1.64 1.93 2dcfA1 LEU 117 HB3 0.14 -0.04 -0.00 -0.04 1.64 1.70 2dcfA1 LEU 117 HG 0.04 0.12 -0.01 -0.04 1.64 1.75 2dcfA1 LEU 117 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 2dcfA1 LEU 117 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 2dcfA1 CYS 118 H 0.06 0.49 -0.10 -0.55 8.50 8.40 2dcfA1 CYS 118 HA 0.23 -0.00 0.40 -0.75 4.58 4.45 2dcfA1 CYS 118 HB2 0.04 0.04 0.07 -0.04 2.97 3.08 2dcfA1 CYS 118 HB3 0.00 0.13 0.14 -0.04 2.97 3.21 2dcfA1 GLY 119 H 0.07 0.69 -0.09 -0.55 8.43 8.55 2dcfA1 GLY 119 HA2 0.18 -0.08 0.34 -0.51 4.01 3.94 2dcfA1 GLY 119 HA3 0.24 0.22 0.23 -0.51 4.01 4.19 2dcfA1 THR 120 H 0.18 0.36 -0.51 -0.55 8.28 7.76 2dcfA1 THR 120 HA 0.12 -0.00 0.41 -0.75 4.39 4.16 2dcfA1 THR 120 HB 0.15 0.17 0.13 -0.04 4.32 4.73 2dcfA1 THR 120 HG23 0.11 -0.01 -0.14 -0.04 1.22 1.14 2dcfA1 VAL 121 H 0.07 0.44 -0.13 -0.55 8.24 8.07 2dcfA1 VAL 121 HA -0.03 0.11 0.40 -0.75 4.13 3.86 2dcfA1 VAL 121 HB 0.11 0.08 0.10 -0.04 2.12 2.37 2dcfA1 VAL 121 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.67 2dcfA1 VAL 121 HG23 0.08 0.04 -0.06 -0.04 0.95 0.97 2dcfA1 VAL 122 H -0.03 0.54 -0.17 -0.55 8.24 8.04 2dcfA1 VAL 122 HA -0.17 0.01 0.40 -0.75 4.13 3.62 2dcfA1 VAL 122 HB 0.04 0.16 0.12 -0.04 2.12 2.40 2dcfA1 VAL 122 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 2dcfA1 VAL 122 HG23 0.00 0.03 -0.05 -0.04 0.95 0.90 2dcfA1 GLY 123 H -0.52 0.66 -0.17 -0.55 8.43 7.86 2dcfA1 GLY 123 HA2 -2.07 -0.08 0.39 -0.51 4.01 1.75 2dcfA1 GLY 123 HA3 -2.26 0.08 0.33 -0.51 4.01 1.65 2dcfA1 ALA 124 H -0.37 0.51 -0.24 -0.55 8.40 7.75 2dcfA1 ALA 124 HA -0.18 0.06 0.57 -0.75 4.34 4.03 2dcfA1 ALA 124 HB3 -0.04 0.06 0.19 -0.04 1.41 1.57 2dcfA1 LEU 125 H -0.32 0.45 -0.18 -0.55 8.37 7.77 2dcfA1 LEU 125 HA -0.18 0.07 0.47 -0.75 4.35 3.96 2dcfA1 LEU 125 HB2 -0.26 0.10 0.10 -0.04 1.64 1.55 2dcfA1 LEU 125 HB3 -0.20 -0.08 -0.06 -0.04 1.64 1.26 2dcfA1 LEU 125 HG -0.64 0.11 0.02 -0.04 1.64 1.08 2dcfA1 LEU 125 HD13 -0.27 -0.02 -0.07 -0.04 0.93 0.53 2dcfA1 LEU 125 HD23 -0.41 0.00 -0.06 -0.04 0.89 0.39 2dcfA1 VAL 126 H -0.28 0.52 -0.12 -0.55 8.24 7.81 2dcfA1 VAL 126 HA -0.06 0.18 0.69 -0.75 4.13 4.19 2dcfA1 VAL 126 HB -0.25 0.11 0.20 -0.04 2.12 2.14 2dcfA1 VAL 126 HG13 0.15 -0.01 -0.02 -0.04 0.97 1.05 2dcfA1 VAL 126 HG23 -0.00 0.06 -0.05 -0.04 0.95 0.92 2dcfA1 ASP 127 H -0.16 0.54 -0.12 -0.55 8.40 8.11 2dcfA1 ASP 127 HA -0.00 -0.04 0.43 -0.75 4.63 4.27 2dcfA1 ASP 127 HB2 -0.09 -0.07 0.20 -0.04 2.71 2.72 2dcfA1 ASP 127 HB3 -0.05 0.26 0.12 -0.04 2.70 2.99 2dcfA1 GLU 128 H -0.05 0.29 -0.29 -0.55 8.60 8.00 2dcfA1 GLU 128 HA 0.01 0.07 0.55 -0.75 4.29 4.17 2dcfA1 GLU 128 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 2dcfA1 GLU 128 HB3 0.02 -0.03 0.10 -0.04 1.99 2.04 2dcfA1 GLU 128 HG2 0.04 -0.04 0.01 -0.04 2.34 2.32 2dcfA1 GLU 128 HG3 0.03 0.25 0.07 -0.04 2.34 2.65 2dcfA1 GLY 129 H -0.02 0.30 -0.61 -0.55 8.43 7.56 2dcfA1 GLY 129 HA2 0.01 0.04 0.29 -0.51 4.01 3.85 2dcfA1 GLY 129 HA3 0.01 0.05 0.49 -0.51 4.01 4.05 2dcfA1 ARG 130 H -0.03 0.49 -0.03 -0.55 8.46 8.34 2dcfA1 ARG 130 HA 0.02 0.15 0.64 -0.75 4.34 4.40 2dcfA1 ARG 130 HB2 -0.07 -0.04 0.01 -0.04 1.90 1.75 2dcfA1 ARG 130 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 2dcfA1 ARG 130 HG2 0.01 0.03 -0.13 -0.04 1.67 1.55 2dcfA1 ARG 130 HG3 -0.00 -0.01 -0.19 -0.04 1.67 1.43 2dcfA1 ARG 130 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2dcfA1 ARG 130 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2dcfA1 ILE 131 H -0.06 0.28 -0.13 -0.55 8.25 7.79 2dcfA1 ILE 131 HA -0.15 0.19 0.65 -0.75 4.18 4.11 2dcfA1 ILE 131 HB -0.15 -0.03 -0.15 -0.04 1.89 1.52 2dcfA1 ILE 131 HG12 -0.60 0.09 -0.09 -0.04 1.49 0.85 2dcfA1 ILE 131 HG13 -0.24 -0.01 -0.50 -0.04 1.21 0.43 2dcfA1 ILE 131 HG23 -0.21 -0.03 -0.31 -0.04 0.93 0.34 2dcfA1 ILE 131 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.47 2dcfA1 ASP 132 H 0.25 0.23 -0.02 -0.55 8.40 8.31 2dcfA1 ASP 132 HA 0.08 0.25 0.84 -0.75 4.63 5.05 2dcfA1 ASP 132 HB2 0.09 0.15 -0.01 -0.04 2.71 2.90 2dcfA1 ASP 132 HB3 0.15 -0.01 0.16 -0.04 2.70 2.95 2dcfA1 PRO 133 HA 0.09 0.03 0.33 -0.51 4.44 4.39 2dcfA1 PRO 133 HB2 0.09 0.05 -0.02 -0.04 2.28 2.35 2dcfA1 PRO 133 HB3 0.12 -0.03 0.02 -0.04 2.02 2.09 2dcfA1 PRO 133 HG2 0.22 0.08 0.02 -0.04 2.03 2.30 2dcfA1 PRO 133 HG3 0.22 0.06 -0.05 -0.04 2.03 2.22 2dcfA1 PRO 133 HD2 0.10 0.11 0.17 -0.04 3.68 4.02 2dcfA1 PRO 133 HD3 0.10 0.41 0.06 -0.04 3.65 4.18 2dcfA1 ALA 134 H 0.07 0.11 -0.45 -0.55 8.40 7.58 2dcfA1 ALA 134 HA 0.04 0.04 0.52 -0.75 4.34 4.19 2dcfA1 ALA 134 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 2dcfA1 GLN 135 H 0.10 0.41 -0.18 -0.55 8.47 8.25 2dcfA1 GLN 135 HA 0.00 0.11 0.50 -0.75 4.36 4.23 2dcfA1 GLN 135 HB2 0.20 0.10 0.12 -0.04 2.15 2.52 2dcfA1 GLN 135 HB3 -0.09 0.07 0.06 -0.04 2.02 2.01 2dcfA1 GLN 135 HG2 0.05 -0.13 0.03 -0.04 2.40 2.32 2dcfA1 GLN 135 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2dcfA1 GLN 135 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2dcfA1 GLN 135 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.57 2dcfA1 PRO 136 HA 0.01 0.24 0.50 -0.51 4.44 4.68 2dcfA1 PRO 136 HB2 -0.04 -0.16 0.01 -0.04 2.28 2.05 2dcfA1 PRO 136 HB3 -0.02 0.18 0.06 -0.04 2.02 2.19 2dcfA1 PRO 136 HG2 -0.10 -0.09 0.03 -0.04 2.03 1.83 2dcfA1 PRO 136 HG3 -0.06 0.10 0.06 -0.04 2.03 2.09 2dcfA1 PRO 136 HD2 -0.08 0.08 0.22 -0.04 3.68 3.86 2dcfA1 PRO 136 HD3 -0.03 0.20 0.20 -0.04 3.65 3.98 2dcfA1 VAL 137 H 0.02 0.61 0.17 -0.55 8.24 8.49 2dcfA1 VAL 137 HA 0.08 0.03 0.38 -0.75 4.13 3.87 2dcfA1 VAL 137 HB 0.01 0.28 0.12 -0.04 2.12 2.49 2dcfA1 VAL 137 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.65 2dcfA1 VAL 137 HG23 0.05 0.01 -0.12 -0.04 0.95 0.85 2dcfA1 THR 138 H -0.05 0.10 -0.33 -0.55 8.28 7.45 2dcfA1 THR 138 HA -0.14 0.19 -0.09 -0.75 4.39 3.60 2dcfA1 THR 138 HB -0.09 0.04 -0.01 -0.04 4.32 4.21 2dcfA1 THR 138 HG23 -0.07 0.03 -0.09 -0.04 1.22 1.05 2dcfA1 GLU 139 H -0.17 0.38 -0.54 -0.55 8.60 7.73 2dcfA1 GLU 139 HA -0.24 0.05 0.49 -0.75 4.29 3.84 2dcfA1 GLU 139 HB2 -0.28 -0.08 0.08 -0.04 2.09 1.77 2dcfA1 GLU 139 HB3 -0.57 0.19 0.01 -0.04 1.99 1.58 2dcfA1 GLU 139 HG2 -0.59 -0.06 -0.03 -0.04 2.34 1.62 2dcfA1 GLU 139 HG3 -1.09 0.07 -0.26 -0.04 2.34 1.01 2dcfA1 TYR 140 H -0.14 0.37 -0.24 -0.55 8.29 7.73 2dcfA1 TYR 140 HA -0.08 0.21 0.79 -0.75 4.56 4.73 2dcfA1 TYR 140 HB2 -0.12 0.01 0.08 -0.04 3.06 2.98 2dcfA1 TYR 140 HB3 -0.09 0.01 0.04 -0.04 2.98 2.90 2dcfA1 TYR 140 HD2 -0.05 0.05 -0.03 -0.04 7.15 7.08 2dcfA1 TYR 140 HE2 -0.02 0.08 -0.04 -0.04 6.85 6.83 2dcfA1 VAL 141 H -0.14 0.44 0.03 -0.55 8.24 8.03 2dcfA1 VAL 141 HA -0.31 0.26 0.85 -0.75 4.13 4.17 2dcfA1 VAL 141 HB -0.56 -0.04 0.06 -0.04 2.12 1.54 2dcfA1 VAL 141 HG13 -1.54 -0.04 -0.08 -0.04 0.97 -0.73 2dcfA1 VAL 141 HG23 -0.64 0.01 -0.25 -0.04 0.95 0.03 2dcfA1 PRO 142 HA -0.12 0.06 0.44 -0.51 4.44 4.32 2dcfA1 PRO 142 HB2 -0.08 -0.01 -0.04 -0.04 2.28 2.11 2dcfA1 PRO 142 HB3 -0.08 0.01 0.08 -0.04 2.02 1.98 2dcfA1 PRO 142 HG2 -0.08 0.01 -0.01 -0.04 2.03 1.90 2dcfA1 PRO 142 HG3 -0.11 0.19 -0.04 -0.04 2.03 2.04 2dcfA1 PRO 142 HD2 -0.13 0.07 0.04 -0.04 3.68 3.62 2dcfA1 PRO 142 HD3 -0.13 0.24 -0.65 -0.04 3.65 3.06 2dcfA1 GLU 143 H -0.18 0.12 -0.44 -0.55 8.60 7.56 2dcfA1 GLU 143 HA -0.04 0.11 0.33 -0.75 4.29 3.93 2dcfA1 GLU 143 HB2 -0.04 0.00 -0.08 -0.04 2.09 1.93 2dcfA1 GLU 143 HB3 0.10 0.14 0.09 -0.04 1.99 2.27 2dcfA1 GLU 143 HG2 0.05 -0.14 -0.48 -0.04 2.34 1.74 2dcfA1 GLU 143 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.20 2dcfA1 LEU 144 H -0.24 0.42 -0.54 -0.55 8.37 7.47 2dcfA1 LEU 144 HA -0.05 0.19 0.67 -0.75 4.35 4.41 2dcfA1 LEU 144 HB2 -0.24 0.19 -0.05 -0.04 1.64 1.49 2dcfA1 LEU 144 HB3 -0.05 -0.14 -0.08 -0.04 1.64 1.33 2dcfA1 LEU 144 HG -0.70 -0.00 -0.16 -0.04 1.64 0.74 2dcfA1 LEU 144 HD13 -0.40 -0.03 -0.07 -0.04 0.93 0.39 2dcfA1 LEU 144 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.83 2dcfA1 ALA 145 H -0.07 0.47 -0.28 -0.55 8.40 7.97 2dcfA1 ALA 145 HA -0.04 -0.09 0.51 -0.75 4.34 3.97 2dcfA1 ALA 145 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 2dcfA1 GLY 146 H -0.03 0.08 0.19 -0.55 8.43 8.13 2dcfA1 GLY 146 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.80 2dcfA1 GLY 146 HA3 -0.01 0.13 0.54 -0.51 4.01 4.15 2dcfA1 SER 147 H -0.01 0.30 -0.37 -0.55 8.46 7.84 2dcfA1 SER 147 HA -0.03 0.30 0.92 -0.75 4.49 4.93 2dcfA1 SER 147 HB2 0.03 0.08 0.19 -0.04 3.95 4.21 2dcfA1 SER 147 HB3 0.03 0.15 0.02 -0.04 3.93 4.09 2dcfA1 VAL 148 H -0.12 0.61 0.17 -0.55 8.24 8.36 2dcfA1 VAL 148 HA -0.15 0.09 0.38 -0.75 4.13 3.70 2dcfA1 VAL 148 HB -0.20 -0.13 -0.27 -0.04 2.12 1.49 2dcfA1 VAL 148 HG13 -0.72 0.01 -0.28 -0.04 0.97 -0.06 2dcfA1 VAL 148 HG23 -0.25 -0.03 -0.09 -0.04 0.95 0.55 2dcfA1 TYR 149 H -0.03 0.13 -0.48 -0.55 8.29 7.36 2dcfA1 TYR 149 HA -0.06 0.12 0.56 -0.75 4.56 4.42 2dcfA1 TYR 149 HB2 -0.08 0.10 -0.05 -0.04 3.06 2.99 2dcfA1 TYR 149 HB3 -0.08 -0.06 0.06 -0.04 2.98 2.86 2dcfA1 TYR 149 HD2 -0.06 0.08 -0.07 -0.04 7.15 7.06 2dcfA1 TYR 149 HE2 -0.09 -0.00 -0.09 -0.04 6.85 6.63 2dcfA1 ASP 150 H -0.03 0.56 -0.47 -0.55 8.40 7.91 2dcfA1 ASP 150 HA -0.02 -0.02 0.71 -0.75 4.63 4.55 2dcfA1 ASP 150 HB2 -0.02 0.04 0.22 -0.04 2.71 2.90 2dcfA1 ASP 150 HB3 -0.03 0.18 0.23 -0.04 2.70 3.04 2dcfA1 GLY 151 H -0.02 0.09 -0.01 -0.55 8.43 7.94 2dcfA1 GLY 151 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 2dcfA1 GLY 151 HA3 -0.03 0.25 0.81 -0.51 4.01 4.53 2dcfA1 PRO 152 HA -0.00 0.02 0.41 -0.51 4.44 4.36 2dcfA1 PRO 152 HB2 0.05 -0.01 -0.09 -0.04 2.28 2.19 2dcfA1 PRO 152 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.95 2dcfA1 PRO 152 HG2 -0.08 0.14 -0.00 -0.04 2.03 2.04 2dcfA1 PRO 152 HG3 -0.05 0.05 -0.04 -0.04 2.03 1.95 2dcfA1 PRO 152 HD2 -0.01 -0.02 -0.59 -0.04 3.68 3.02 2dcfA1 PRO 152 HD3 -0.04 0.31 -0.37 -0.04 3.65 3.51 2dcfA1 SER 153 H 0.02 0.05 0.16 -0.55 8.46 8.14 2dcfA1 SER 153 HA 0.03 0.22 0.57 -0.75 4.49 4.56 2dcfA1 SER 153 HB2 0.04 0.25 0.08 -0.04 3.95 4.28 2dcfA1 SER 153 HB3 0.02 0.11 0.06 -0.04 3.93 4.08 2dcfA1 VAL 154 H 0.08 0.74 0.15 -0.55 8.24 8.65 2dcfA1 VAL 154 HA 0.05 0.03 0.46 -0.75 4.13 3.91 2dcfA1 VAL 154 HB 0.09 0.02 0.09 -0.04 2.12 2.28 2dcfA1 VAL 154 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 2dcfA1 VAL 154 HG23 0.13 0.07 -0.12 -0.04 0.95 0.99 2dcfA1 LEU 155 H 0.06 0.66 0.02 -0.55 8.37 8.57 2dcfA1 LEU 155 HA 0.06 0.05 0.42 -0.75 4.35 4.12 2dcfA1 LEU 155 HB2 0.05 0.01 0.02 -0.04 1.64 1.67 2dcfA1 LEU 155 HB3 0.03 0.02 0.01 -0.04 1.64 1.65 2dcfA1 LEU 155 HG 0.01 -0.03 -0.19 -0.04 1.64 1.39 2dcfA1 LEU 155 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 2dcfA1 LEU 155 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.80 2dcfA1 GLN 156 H 0.03 0.15 -0.35 -0.55 8.47 7.76 2dcfA1 GLN 156 HA 0.02 0.06 0.37 -0.75 4.36 4.06 2dcfA1 GLN 156 HB2 0.02 0.11 0.07 -0.04 2.15 2.31 2dcfA1 GLN 156 HB3 0.01 0.04 -0.10 -0.04 2.02 1.92 2dcfA1 GLN 156 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 2dcfA1 GLN 156 HG3 0.02 -0.03 0.01 -0.04 2.39 2.34 2dcfA1 GLN 156 HE21 -0.00 0.06 0.00 -0.04 6.97 6.98 2dcfA1 GLN 156 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 2dcfA1 VAL 157 H 0.05 0.41 -0.34 -0.55 8.24 7.81 2dcfA1 VAL 157 HA 0.04 0.01 0.54 -0.75 4.13 3.97 2dcfA1 VAL 157 HB 0.03 0.18 0.14 -0.04 2.12 2.42 2dcfA1 VAL 157 HG13 -0.02 -0.05 -0.10 -0.04 0.97 0.77 2dcfA1 VAL 157 HG23 0.10 0.06 -0.05 -0.04 0.95 1.02 2dcfA1 LEU 158 H 0.06 0.64 -0.03 -0.55 8.37 8.49 2dcfA1 LEU 158 HA 0.08 0.02 0.35 -0.75 4.35 4.05 2dcfA1 LEU 158 HB2 0.07 0.11 0.22 -0.04 1.64 2.00 2dcfA1 LEU 158 HB3 0.08 -0.14 0.02 -0.04 1.64 1.56 2dcfA1 LEU 158 HG 0.11 0.04 0.00 -0.04 1.64 1.76 2dcfA1 LEU 158 HD13 0.25 -0.01 -0.10 -0.04 0.93 1.02 2dcfA1 LEU 158 HD23 0.25 -0.00 -0.02 -0.04 0.89 1.08 2dcfA1 ASP 159 H 0.06 0.48 -0.35 -0.55 8.40 8.05 2dcfA1 ASP 159 HA 0.24 -0.04 0.55 -0.75 4.63 4.63 2dcfA1 ASP 159 HB2 0.06 0.03 0.03 -0.04 2.71 2.78 2dcfA1 ASP 159 HB3 0.10 0.04 0.10 -0.04 2.70 2.90 2dcfA1 MET 160 H 0.01 0.39 -0.50 -0.55 8.47 7.83 2dcfA1 MET 160 HA -0.17 0.03 0.37 -0.75 4.52 4.00 2dcfA1 MET 160 HB2 -0.36 0.16 -0.10 -0.04 2.15 1.81 2dcfA1 MET 160 HB3 -0.64 0.05 0.08 -0.04 2.03 1.48 2dcfA1 MET 160 HG2 -0.14 0.10 -0.24 -0.04 2.63 2.30 2dcfA1 MET 160 HG3 -0.86 -0.06 -0.12 -0.04 2.56 1.48 2dcfA1 MET 160 HE3 -0.48 -0.00 -0.03 -0.04 2.10 1.54 2dcfA1 GLN 161 H -0.02 0.61 -0.09 -0.55 8.47 8.42 2dcfA1 GLN 161 HA -0.03 0.40 0.70 -0.75 4.36 4.67 2dcfA1 GLN 161 HB2 0.02 -0.03 0.04 -0.04 2.15 2.13 2dcfA1 GLN 161 HB3 0.01 -0.28 0.08 -0.04 2.02 1.79 2dcfA1 GLN 161 HG2 0.09 0.01 -0.47 -0.04 2.40 1.99 2dcfA1 GLN 161 HG3 0.09 0.24 -0.49 -0.04 2.39 2.19 2dcfA1 GLN 161 HE21 0.05 -0.11 0.06 -0.04 6.97 6.93 2dcfA1 GLN 161 HE22 0.09 0.11 0.00 -0.04 7.69 7.85 2dcfA1 ILE 162 H -0.12 0.26 -0.24 -0.55 8.25 7.60 2dcfA1 ILE 162 HA -0.07 0.16 0.95 -0.75 4.18 4.47 2dcfA1 ILE 162 HB -0.13 -0.06 -0.06 -0.04 1.89 1.59 2dcfA1 ILE 162 HG12 -0.04 0.06 -0.17 -0.04 1.49 1.30 2dcfA1 ILE 162 HG13 -0.03 -0.12 -0.60 -0.04 1.21 0.42 2dcfA1 ILE 162 HG23 -0.20 0.05 -0.21 -0.04 0.93 0.53 2dcfA1 ILE 162 HD13 0.04 0.00 -0.22 -0.04 0.88 0.66 2dcfA1 SER 163 H -0.08 0.58 0.18 -0.55 8.46 8.60 2dcfA1 SER 163 HA -0.08 0.08 0.59 -0.75 4.49 4.33 2dcfA1 SER 163 HB2 -0.04 0.03 -0.01 -0.04 3.95 3.89 2dcfA1 SER 163 HB3 -0.06 -0.07 0.17 -0.04 3.93 3.94 2dcfA1 ILE 164 H -0.08 0.25 0.23 -0.55 8.25 8.10 2dcfA1 ILE 164 HA -0.11 0.20 0.96 -0.75 4.18 4.47 2dcfA1 ILE 164 HB -0.10 -0.04 -0.02 -0.04 1.89 1.70 2dcfA1 ILE 164 HG12 -0.31 0.07 -0.38 -0.04 1.49 0.84 2dcfA1 ILE 164 HG13 -0.19 0.09 -0.79 -0.04 1.21 0.29 2dcfA1 ILE 164 HG23 -0.07 -0.01 -0.25 -0.04 0.93 0.56 2dcfA1 ILE 164 HD13 -0.23 -0.02 -0.15 -0.04 0.88 0.43 2dcfA1 ASP 165 H -0.04 0.88 0.42 -0.55 8.40 9.12 2dcfA1 ASP 165 HA 0.02 0.04 0.72 -0.75 4.63 4.66 2dcfA1 ASP 165 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.72 2dcfA1 ASP 165 HB3 -0.01 0.04 0.30 -0.04 2.70 2.99 2dcfA1 TYR 166 H 0.11 0.47 0.00 -0.55 8.29 8.32 2dcfA1 TYR 166 HA 0.03 0.05 0.67 -0.75 4.56 4.56 2dcfA1 TYR 166 HB2 -0.01 0.12 -0.29 -0.04 3.06 2.85 2dcfA1 TYR 166 HB3 -0.01 0.05 -0.02 -0.04 2.98 2.95 2dcfA1 TYR 166 HD2 0.06 0.06 -0.35 -0.04 7.15 6.88 2dcfA1 TYR 166 HE2 0.25 0.03 -0.14 -0.04 6.85 6.94 2dcfA1 ASN 167 H -0.06 0.09 0.16 -0.55 8.53 8.18 2dcfA1 ASN 167 HA 0.07 0.21 0.70 -0.75 4.76 4.99 2dcfA1 ASN 167 HB2 0.01 0.12 0.13 -0.04 2.88 3.10 2dcfA1 ASN 167 HB3 -0.03 -0.17 0.33 -0.04 2.79 2.87 2dcfA1 ASN 167 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 2dcfA1 ASN 167 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 2dcfA1 GLU 168 H 0.13 0.36 0.18 -0.55 8.60 8.72 2dcfA1 GLU 168 HA 0.12 0.03 0.50 -0.75 4.29 4.19 2dcfA1 GLU 168 HB2 0.22 0.07 0.14 -0.04 2.09 2.48 2dcfA1 GLU 168 HB3 0.09 0.06 0.26 -0.04 1.99 2.36 2dcfA1 GLU 168 HG2 0.24 0.04 0.07 -0.04 2.34 2.64 2dcfA1 GLU 168 HG3 -0.39 -0.02 0.01 -0.04 2.34 1.91 2dcfA1 ASP 169 H -0.07 0.47 -0.24 -0.55 8.40 8.01 2dcfA1 ASP 169 HA -0.15 0.18 0.91 -0.75 4.63 4.82 2dcfA1 ASP 169 HB2 -0.01 0.05 -0.00 -0.04 2.71 2.71 2dcfA1 ASP 169 HB3 -0.01 -0.00 0.19 -0.04 2.70 2.84 2dcfA1 TYR 170 H -0.02 0.22 0.12 -0.55 8.29 8.06 2dcfA1 TYR 170 HA 0.13 0.11 0.22 -0.75 4.56 4.26 2dcfA1 TYR 170 HB2 0.11 -0.01 0.06 -0.04 3.06 3.18 2dcfA1 TYR 170 HB3 0.16 0.09 0.10 -0.04 2.98 3.29 2dcfA1 TYR 170 HD2 0.15 0.02 -0.03 -0.04 7.15 7.24 2dcfA1 TYR 170 HE2 0.16 -0.00 -0.03 -0.04 6.85 6.94 2dcfA1 VAL 171 H 0.12 -0.08 -0.28 -0.55 8.24 7.45 2dcfA1 VAL 171 HA 0.13 0.32 0.95 -0.75 4.13 4.77 2dcfA1 VAL 171 HB 0.09 0.07 0.09 -0.04 2.12 2.33 2dcfA1 VAL 171 HG13 0.15 -0.00 -0.08 -0.04 0.97 0.99 2dcfA1 VAL 171 HG23 0.08 -0.02 -0.08 -0.04 0.95 0.89 2dcfA1 ASP 172 H 0.06 0.01 -0.13 -0.55 8.40 7.79 2dcfA1 ASP 172 HA 0.04 0.23 0.62 -0.75 4.63 4.77 2dcfA1 ASP 172 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 2dcfA1 ASP 172 HB3 0.02 -0.02 0.22 -0.04 2.70 2.87 2dcfA1 PRO 173 HA 0.04 0.10 0.40 -0.51 4.44 4.47 2dcfA1 PRO 173 HB2 0.03 0.05 0.04 -0.04 2.28 2.35 2dcfA1 PRO 173 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2dcfA1 PRO 173 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 2dcfA1 PRO 173 HG3 0.03 0.08 0.10 -0.04 2.03 2.19 2dcfA1 PRO 173 HD2 0.03 0.00 0.29 -0.04 3.68 3.96 2dcfA1 PRO 173 HD3 0.04 0.41 0.34 -0.04 3.65 4.40 2dcfA1 ALA 174 H 0.02 0.00 -0.42 -0.55 8.40 7.46 2dcfA1 ALA 174 HA 0.01 0.24 0.74 -0.75 4.34 4.58 2dcfA1 ALA 174 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 2dcfA1 SER 175 H 0.01 0.39 -0.20 -0.55 8.46 8.12 2dcfA1 SER 175 HA -0.03 0.06 0.42 -0.75 4.49 4.19 2dcfA1 SER 175 HB2 -0.06 0.14 0.36 -0.04 3.95 4.36 2dcfA1 SER 175 HB3 -0.01 -0.05 0.25 -0.04 3.93 4.07 2dcfA1 GLU 176 H -0.16 0.06 0.29 -0.55 8.60 8.24 2dcfA1 GLU 176 HA -0.09 0.18 0.53 -0.75 4.29 4.15 2dcfA1 GLU 176 HB2 -0.70 -0.20 0.17 -0.04 2.09 1.32 2dcfA1 GLU 176 HB3 -0.83 0.03 0.02 -0.04 1.99 1.17 2dcfA1 GLU 176 HG2 -0.08 0.19 0.19 -0.04 2.34 2.61 2dcfA1 GLU 176 HG3 -0.02 0.09 0.11 -0.04 2.34 2.49 2dcfA1 VAL 177 H -0.20 0.23 -0.17 -0.55 8.24 7.54 2dcfA1 VAL 177 HA 0.12 -0.00 0.36 -0.75 4.13 3.84 2dcfA1 VAL 177 HB 0.04 0.13 0.02 -0.04 2.12 2.27 2dcfA1 VAL 177 HG13 0.28 0.00 -0.23 -0.04 0.97 0.98 2dcfA1 VAL 177 HG23 0.03 0.04 -0.02 -0.04 0.95 0.96 2dcfA1 GLN 178 H -0.00 0.27 -0.31 -0.55 8.47 7.88 2dcfA1 GLN 178 HA 0.06 0.04 0.30 -0.75 4.36 4.00 2dcfA1 GLN 178 HB2 0.01 0.20 -0.02 -0.04 2.15 2.30 2dcfA1 GLN 178 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 2dcfA1 GLN 178 HG2 0.07 -0.14 -0.08 -0.04 2.40 2.20 2dcfA1 GLN 178 HG3 0.03 0.11 0.06 -0.04 2.39 2.55 2dcfA1 GLN 178 HE21 0.08 0.03 -0.19 -0.04 6.97 6.85 2dcfA1 GLN 178 HE22 0.10 -0.01 -0.41 -0.04 7.69 7.32 2dcfA1 THR 179 H -0.05 0.28 -0.22 -0.55 8.28 7.75 2dcfA1 THR 179 HA -0.05 0.08 0.40 -0.75 4.39 4.06 2dcfA1 THR 179 HB 0.02 0.02 0.12 -0.04 4.32 4.44 2dcfA1 THR 179 HG23 0.08 0.00 -0.05 -0.04 1.22 1.20 2dcfA1 HIS 180 H -0.22 0.64 -0.20 -0.55 8.41 8.08 2dcfA1 HIS 180 HA -1.38 0.01 0.39 -0.75 4.63 2.90 2dcfA1 HIS 180 HB2 -0.19 0.07 0.07 -0.04 3.26 3.18 2dcfA1 HIS 180 HB3 -0.05 0.16 0.11 -0.04 3.20 3.38 2dcfA1 HIS 180 HD2 -0.07 -0.01 -0.05 -0.04 6.97 6.80 2dcfA1 HIS 180 HE1 -0.07 -0.01 -0.48 -0.04 7.75 7.15 2dcfA1 ASP 181 H -0.01 0.58 -0.18 -0.55 8.40 8.24 2dcfA1 ASP 181 HA -0.13 -0.05 0.33 -0.75 4.63 4.03 2dcfA1 ASP 181 HB2 0.07 0.17 0.11 -0.04 2.71 3.02 2dcfA1 ASP 181 HB3 0.15 -0.06 -0.18 -0.04 2.70 2.56 2dcfA1 ARG 182 H -0.04 0.63 -0.20 -0.55 8.46 8.30 2dcfA1 ARG 182 HA 0.00 0.12 0.26 -0.75 4.34 3.98 2dcfA1 ARG 182 HB2 -0.03 0.06 0.10 -0.04 1.90 1.99 2dcfA1 ARG 182 HB3 -0.00 -0.09 -0.08 -0.04 1.80 1.59 2dcfA1 ARG 182 HG2 0.02 -0.05 -0.27 -0.04 1.67 1.33 2dcfA1 ARG 182 HG3 0.01 0.20 -0.06 -0.04 1.67 1.78 2dcfA1 ARG 182 HD2 0.02 0.15 0.00 -0.04 3.22 3.35 2dcfA1 ARG 182 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.07 2dcfA1 SER 183 H -0.11 0.53 -0.23 -0.55 8.46 8.10 2dcfA1 SER 183 HA -0.02 0.21 0.29 -0.75 4.49 4.22 2dcfA1 SER 183 HB2 -0.15 0.05 0.01 -0.04 3.95 3.81 2dcfA1 SER 183 HB3 0.01 -0.11 -0.27 -0.04 3.93 3.53 2dcfA1 ALA 184 H -0.05 0.29 -0.51 -0.55 8.40 7.58 2dcfA1 ALA 184 HA -0.01 -0.02 0.69 -0.75 4.34 4.26 2dcfA1 ALA 184 HB3 -0.10 -0.03 -0.01 -0.04 1.41 1.24 2dcfA1 GLY 185 H -0.02 0.32 -0.11 -0.55 8.43 8.06 2dcfA1 GLY 185 HA2 0.01 0.10 0.31 -0.51 4.01 3.92 2dcfA1 GLY 185 HA3 0.01 0.17 0.69 -0.51 4.01 4.37 2dcfA1 TRP 186 H 0.06 0.30 0.02 -0.55 7.97 7.81 2dcfA1 TRP 186 HA -0.20 0.14 0.60 -0.75 4.62 4.40 2dcfA1 TRP 186 HB2 -0.33 -0.04 0.09 -0.04 3.23 2.90 2dcfA1 TRP 186 HB3 -0.18 -0.02 -0.05 -0.04 3.23 2.94 2dcfA1 TRP 186 HD1 -0.48 0.10 -0.31 -0.04 7.22 6.49 2dcfA1 TRP 186 HE1 -0.35 -0.04 -0.06 -0.04 10.20 9.70 2dcfA1 TRP 186 HE3 -0.04 0.01 -0.06 -0.04 7.59 7.46 2dcfA1 TRP 186 HZ2 0.09 -0.02 -0.20 -0.04 7.44 7.27 2dcfA1 TRP 186 HZ3 0.07 -0.03 -0.04 -0.04 7.13 7.09 2dcfA1 TRP 186 HH2 0.09 0.06 -0.03 -0.04 7.19 7.27 2dcfA1 ARG 187 H 0.06 0.26 -0.25 -0.55 8.46 7.98 2dcfA1 ARG 187 HA 0.01 0.16 0.59 -0.75 4.34 4.36 2dcfA1 ARG 187 HB2 0.04 -0.05 -0.24 -0.04 1.90 1.61 2dcfA1 ARG 187 HB3 0.03 0.03 -0.00 -0.04 1.80 1.82 2dcfA1 ARG 187 HG2 0.05 0.08 -0.04 -0.04 1.67 1.72 2dcfA1 ARG 187 HG3 0.13 -0.09 -0.54 -0.04 1.67 1.13 2dcfA1 ARG 187 HD2 0.07 -0.00 -0.05 -0.04 3.22 3.20 2dcfA1 ARG 187 HD3 0.06 0.03 -0.05 -0.04 3.22 3.22 2dcfA1 THR 188 H 0.01 0.10 0.06 -0.55 8.28 7.90 2dcfA1 THR 188 HA 0.01 0.06 0.44 -0.75 4.39 4.15 2dcfA1 THR 188 HB 0.01 -0.04 0.08 -0.04 4.32 4.34 2dcfA1 THR 188 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 2dcfA1 ARG 189 H 0.02 0.09 0.19 -0.55 8.46 8.20 2dcfA1 ARG 189 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2dcfA1 ARG 189 HB2 0.02 -0.08 0.08 -0.04 1.90 1.88 2dcfA1 ARG 189 HB3 0.02 0.07 -0.01 -0.04 1.80 1.84 2dcfA1 ARG 189 HG2 0.01 0.21 0.06 -0.04 1.67 1.90 2dcfA1 ARG 189 HG3 0.01 -0.04 0.14 -0.04 1.67 1.75 2dcfA1 ARG 189 HD2 0.01 0.06 0.05 -0.04 3.22 3.30 2dcfA1 ARG 189 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 2dcfA1 ARG 190 H 0.02 0.12 0.15 -0.55 8.46 8.20 2dcfA1 ARG 190 HA 0.05 0.16 0.83 -0.75 4.34 4.63 2dcfA1 ARG 190 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.86 2dcfA1 ARG 190 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 2dcfA1 ARG 190 HG2 0.03 0.02 -0.03 -0.04 1.67 1.65 2dcfA1 ARG 190 HG3 0.02 0.05 -0.09 -0.04 1.67 1.61 2dcfA1 ARG 190 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 2dcfA1 ARG 190 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2dcfA1 HIS 191 H 0.14 0.12 0.10 -0.55 8.41 8.23 2dcfA1 HIS 191 HA 0.02 0.04 0.51 -0.75 4.63 4.44 2dcfA1 HIS 191 HB2 0.01 0.02 0.12 -0.04 3.26 3.37 2dcfA1 HIS 191 HB3 0.01 -0.00 0.13 -0.04 3.20 3.30 2dcfA1 HIS 191 HD2 0.01 -0.00 -0.11 -0.04 6.97 6.82 2dcfA1 HIS 191 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 2dcfA1 GLY 192 H -0.34 0.15 0.19 -0.55 8.43 7.88 2dcfA1 GLY 192 HA2 -0.25 -0.01 0.31 -0.51 4.01 3.55 2dcfA1 GLY 192 HA3 -0.16 0.12 0.58 -0.51 4.01 4.04 2dcfA1 ASP 193 H -0.04 0.32 -0.18 -0.55 8.40 7.94 2dcfA1 ASP 193 HA 0.02 0.07 0.48 -0.75 4.63 4.45 2dcfA1 ASP 193 HB2 0.00 0.08 0.10 -0.04 2.71 2.85 2dcfA1 ASP 193 HB3 0.01 0.13 -0.03 -0.04 2.70 2.77 2dcfA1 PRO 194 HA 0.04 0.06 0.41 -0.51 4.44 4.44 2dcfA1 PRO 194 HB2 0.12 0.03 -0.01 -0.04 2.28 2.38 2dcfA1 PRO 194 HB3 0.11 -0.03 -0.08 -0.04 2.02 1.97 2dcfA1 PRO 194 HG2 0.35 -0.02 0.04 -0.04 2.03 2.37 2dcfA1 PRO 194 HG3 0.13 0.12 0.02 -0.04 2.03 2.26 2dcfA1 PRO 194 HD2 0.07 0.07 0.16 -0.04 3.68 3.95 2dcfA1 PRO 194 HD3 0.08 0.16 0.20 -0.04 3.65 4.05 2dcfA1 ALA 195 H 0.02 0.07 0.17 -0.55 8.40 8.12 2dcfA1 ALA 195 HA 0.01 0.17 0.38 -0.75 4.34 4.15 2dcfA1 ALA 195 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2dcfA1 ASP 196 H 0.01 0.05 -0.03 -0.55 8.40 7.88 2dcfA1 ASP 196 HA -0.04 0.44 0.73 -0.75 4.63 5.01 2dcfA1 ASP 196 HB2 -0.20 -0.18 0.17 -0.04 2.71 2.46 2dcfA1 ASP 196 HB3 -0.05 0.18 -0.08 -0.04 2.70 2.70 2dcfA1 THR 197 H -0.20 0.15 0.13 -0.55 8.28 7.81 2dcfA1 THR 197 HA 0.05 0.13 0.28 -0.75 4.39 4.10 2dcfA1 THR 197 HB -0.37 -0.01 0.05 -0.04 4.32 3.95 2dcfA1 THR 197 HG23 0.18 0.00 -0.09 -0.04 1.22 1.27 2dcfA1 TYR 198 H -0.79 0.08 -0.11 -0.55 8.29 6.93 2dcfA1 TYR 198 HA -0.80 0.09 0.30 -0.75 4.56 3.40 2dcfA1 TYR 198 HB2 -0.54 -0.05 -0.01 -0.04 3.06 2.42 2dcfA1 TYR 198 HB3 -1.18 0.15 -0.03 -0.04 2.98 1.88 2dcfA1 TYR 198 HD2 -1.64 -0.00 -0.02 -0.04 7.15 5.45 2dcfA1 TYR 198 HE2 -1.14 0.03 -0.02 -0.04 6.85 5.68 2dcfA1 GLU 199 H -0.03 0.01 -0.34 -0.55 8.60 7.69 2dcfA1 GLU 199 HA 0.08 0.16 0.30 -0.75 4.29 4.08 2dcfA1 GLU 199 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 2dcfA1 GLU 199 HB3 0.05 -0.05 0.10 -0.04 1.99 2.05 2dcfA1 GLU 199 HG2 0.06 0.07 -0.17 -0.04 2.34 2.25 2dcfA1 GLU 199 HG3 0.05 0.11 0.01 -0.04 2.34 2.47 2dcfA1 PHE 200 H 0.15 0.36 -0.19 -0.55 8.34 8.11 2dcfA1 PHE 200 HA 0.01 0.05 0.37 -0.75 4.62 4.29 2dcfA1 PHE 200 HB2 -0.00 0.03 0.06 -0.04 3.15 3.20 2dcfA1 PHE 200 HB3 -0.04 0.08 0.15 -0.04 3.06 3.20 2dcfA1 PHE 200 HD2 -0.13 0.04 -0.07 -0.04 7.28 7.08 2dcfA1 PHE 200 HE2 -0.24 -0.06 -0.07 -0.04 7.38 6.96 2dcfA1 PHE 200 HZ 0.01 -0.07 -0.06 -0.04 7.32 7.16 2dcfA1 LEU 201 H 0.07 0.52 -0.21 -0.55 8.37 8.19 2dcfA1 LEU 201 HA -0.25 -0.07 0.34 -0.75 4.35 3.62 2dcfA1 LEU 201 HB2 0.29 0.20 0.10 -0.04 1.64 2.18 2dcfA1 LEU 201 HB3 0.13 -0.06 -0.00 -0.04 1.64 1.67 2dcfA1 LEU 201 HG 0.09 0.21 0.01 -0.04 1.64 1.91 2dcfA1 LEU 201 HD13 0.15 -0.04 -0.19 -0.04 0.93 0.80 2dcfA1 LEU 201 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 2dcfA1 THR 202 H 0.10 0.40 -0.26 -0.55 8.28 7.97 2dcfA1 THR 202 HA 0.10 0.01 0.37 -0.75 4.39 4.11 2dcfA1 THR 202 HB 0.08 0.07 0.10 -0.04 4.32 4.52 2dcfA1 THR 202 HG23 0.28 0.05 -0.02 -0.04 1.22 1.49 2dcfA1 THR 203 H -0.11 0.36 -0.50 -0.55 8.28 7.48 2dcfA1 THR 203 HA -0.03 0.13 0.57 -0.75 4.39 4.31 2dcfA1 THR 203 HB -0.04 -0.08 0.13 -0.04 4.32 4.29 2dcfA1 THR 203 HG23 0.01 0.05 0.01 -0.04 1.22 1.26 2dcfA1 LEU 204 H -0.11 0.38 -0.25 -0.55 8.37 7.83 2dcfA1 LEU 204 HA -0.11 0.05 0.47 -0.75 4.35 4.01 2dcfA1 LEU 204 HB2 -0.03 0.09 0.15 -0.04 1.64 1.81 2dcfA1 LEU 204 HB3 -0.09 -0.08 0.01 -0.04 1.64 1.45 2dcfA1 LEU 204 HG -0.50 0.20 0.07 -0.04 1.64 1.38 2dcfA1 LEU 204 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 2dcfA1 LEU 204 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.67 2dcfA1 ARG 205 H -0.06 0.19 0.32 -0.55 8.46 8.36 2dcfA1 ARG 205 HA -0.09 0.16 0.95 -0.75 4.34 4.61 2dcfA1 ARG 205 HB2 -0.04 -0.06 0.09 -0.04 1.90 1.85 2dcfA1 ARG 205 HB3 -0.04 0.02 0.13 -0.04 1.80 1.86 2dcfA1 ARG 205 HG2 -0.04 0.16 -0.31 -0.04 1.67 1.44 2dcfA1 ARG 205 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.56 2dcfA1 ARG 205 HD2 -0.04 -0.06 0.05 -0.04 3.22 3.14 2dcfA1 ARG 205 HD3 -0.05 0.05 0.06 -0.04 3.22 3.25 2dcfA1 GLY 206 H -0.08 0.41 0.26 -0.55 8.43 8.48 2dcfA1 GLY 206 HA2 -0.06 -0.01 0.50 -0.51 4.01 3.94 2dcfA1 GLY 206 HA3 -0.09 0.29 0.48 -0.51 4.01 4.17 2dcfA1 ASP 207 H -0.05 0.14 0.09 -0.55 8.40 8.03 2dcfA1 ASP 207 HA -0.03 0.19 0.49 -0.75 4.63 4.52 2dcfA1 ASP 207 HB2 -0.02 0.06 0.16 -0.04 2.71 2.86 2dcfA1 ASP 207 HB3 -0.02 -0.00 0.08 -0.04 2.70 2.71 2dcfA1 GLY 208 H -0.06 0.09 -0.26 -0.55 8.43 7.66 2dcfA1 GLY 208 HA2 -0.06 0.09 0.26 -0.51 4.01 3.80 2dcfA1 GLY 208 HA3 -0.04 0.19 0.61 -0.51 4.01 4.26 2dcfA1 SER 209 H -0.04 -0.05 -0.25 -0.55 8.46 7.58 2dcfA1 SER 209 HA -0.02 0.14 0.51 -0.75 4.49 4.36 2dcfA1 SER 209 HB2 -0.02 0.08 0.07 -0.04 3.95 4.05 2dcfA1 SER 209 HB3 -0.02 0.04 0.04 -0.04 3.93 3.94 2dcfA1 THR 210 H -0.02 0.25 0.26 -0.55 8.28 8.23 2dcfA1 THR 210 HA -0.03 0.10 0.81 -0.75 4.39 4.51 2dcfA1 THR 210 HB -0.02 0.06 0.24 -0.04 4.32 4.56 2dcfA1 THR 210 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 2dcfA1 GLY 211 H -0.01 0.62 0.22 -0.55 8.43 8.71 2dcfA1 GLY 211 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 2dcfA1 GLY 211 HA3 0.01 0.16 0.63 -0.51 4.01 4.30 2dcfA1 GLU 212 H 0.01 0.08 -0.40 -0.55 8.60 7.74 2dcfA1 GLU 212 HA 0.07 0.22 1.01 -0.75 4.29 4.83 2dcfA1 GLU 212 HB2 0.03 -0.00 -0.05 -0.04 2.09 2.03 2dcfA1 GLU 212 HB3 0.01 -0.08 -0.09 -0.04 1.99 1.79 2dcfA1 GLU 212 HG2 0.07 0.17 -0.12 -0.04 2.34 2.42 2dcfA1 GLU 212 HG3 0.08 0.11 0.12 -0.04 2.34 2.61 2dcfA1 PHE 213 H 0.20 0.67 0.27 -0.55 8.34 8.93 2dcfA1 PHE 213 HA -0.09 0.31 0.50 -0.75 4.62 4.59 2dcfA1 PHE 213 HB2 -0.04 0.01 -0.06 -0.04 3.15 3.02 2dcfA1 PHE 213 HB3 -0.00 -0.13 0.24 -0.04 3.06 3.13 2dcfA1 PHE 213 HD2 -0.14 0.07 -0.02 -0.04 7.28 7.15 2dcfA1 PHE 213 HE2 -0.83 -0.04 -0.08 -0.04 7.38 6.39 2dcfA1 PHE 213 HZ -0.79 -0.04 -0.06 -0.04 7.32 6.39 2dcfA1 GLN 214 H -0.47 0.78 0.35 -0.55 8.47 8.58 2dcfA1 GLN 214 HA -0.39 0.01 0.48 -0.75 4.36 3.71 2dcfA1 GLN 214 HB2 -0.14 0.03 -0.03 -0.04 2.15 1.97 2dcfA1 GLN 214 HB3 -0.22 0.12 0.15 -0.04 2.02 2.03 2dcfA1 GLN 214 HG2 -0.16 0.06 -0.21 -0.04 2.40 2.04 2dcfA1 GLN 214 HG3 -0.09 -0.04 0.10 -0.04 2.39 2.32 2dcfA1 GLN 214 HE21 -0.02 0.36 0.27 -0.04 6.97 7.54 2dcfA1 GLN 214 HE22 -0.04 0.02 0.08 -0.04 7.69 7.70 2dcfA1 TYR 215 H -0.52 0.09 0.07 -0.55 8.29 7.39 2dcfA1 TYR 215 HA -0.65 0.08 0.50 -0.75 4.56 3.74 2dcfA1 TYR 215 HB2 -0.16 0.03 0.11 -0.04 3.06 3.00 2dcfA1 TYR 215 HB3 -0.03 -0.03 0.16 -0.04 2.98 3.04 2dcfA1 TYR 215 HD2 -0.06 -0.00 -0.11 -0.04 7.15 6.94 2dcfA1 TYR 215 HE2 0.30 0.01 -0.03 -0.04 6.85 7.08 2dcfA1 CYS 216 H -0.64 0.25 0.22 -0.55 8.50 7.78 2dcfA1 CYS 216 HA -0.34 0.09 0.77 -0.75 4.58 4.34 2dcfA1 CYS 216 HB2 -0.30 0.20 -0.17 -0.04 2.97 2.66 2dcfA1 CYS 216 HB3 -0.31 0.03 0.13 -0.04 2.97 2.79 2dcfA1 SER 217 H -0.24 0.21 0.08 -0.55 8.46 7.97 2dcfA1 SER 217 HA -0.24 0.12 0.36 -0.75 4.49 3.98 2dcfA1 SER 217 HB2 0.15 0.01 0.05 -0.04 3.95 4.11 2dcfA1 SER 217 HB3 -0.10 -0.01 0.00 -0.04 3.93 3.78 2dcfA1 ALA 218 H -0.39 0.10 -0.33 -0.55 8.40 7.24 2dcfA1 ALA 218 HA 0.05 0.05 0.40 -0.75 4.34 4.09 2dcfA1 ALA 218 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.38 2dcfA1 ASN 219 H -0.15 0.42 -0.28 -0.55 8.53 7.97 2dcfA1 ASN 219 HA -0.06 0.06 0.32 -0.75 4.76 4.32 2dcfA1 ASN 219 HB2 -0.17 0.14 0.19 -0.04 2.88 3.00 2dcfA1 ASN 219 HB3 -0.06 0.11 0.01 -0.04 2.79 2.81 2dcfA1 ASN 219 HD21 -0.07 -0.02 0.05 -0.04 7.03 6.96 2dcfA1 ASN 219 HD22 -0.07 0.19 0.20 -0.04 7.74 8.01 2dcfA1 THR 220 H -0.13 0.25 -0.23 -0.55 8.28 7.62 2dcfA1 THR 220 HA -0.08 0.11 0.33 -0.75 4.39 4.00 2dcfA1 THR 220 HB -0.16 -0.02 0.01 -0.04 4.32 4.11 2dcfA1 THR 220 HG23 -0.11 0.01 -0.15 -0.04 1.22 0.93 2dcfA1 ASP 221 H -0.07 0.30 -0.23 -0.55 8.40 7.86 2dcfA1 ASP 221 HA -0.03 -0.01 0.50 -0.75 4.63 4.34 2dcfA1 ASP 221 HB2 0.07 0.14 0.11 -0.04 2.71 2.99 2dcfA1 ASP 221 HB3 0.22 0.01 -0.00 -0.04 2.70 2.90 2dcfA1 VAL 222 H -0.08 0.49 -0.19 -0.55 8.24 7.91 2dcfA1 VAL 222 HA 0.13 0.05 0.54 -0.75 4.13 4.09 2dcfA1 VAL 222 HB -0.33 0.17 0.14 -0.04 2.12 2.06 2dcfA1 VAL 222 HG13 -0.33 -0.00 -0.12 -0.04 0.97 0.47 2dcfA1 VAL 222 HG23 -0.90 0.03 -0.02 -0.04 0.95 0.02 2dcfA1 LEU 223 H -0.06 0.45 -0.18 -0.55 8.37 8.03 2dcfA1 LEU 223 HA -0.03 0.03 0.41 -0.75 4.35 4.02 2dcfA1 LEU 223 HB2 -0.05 0.16 0.12 -0.04 1.64 1.84 2dcfA1 LEU 223 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 2dcfA1 LEU 223 HG -0.03 0.18 -0.04 -0.04 1.64 1.70 2dcfA1 LEU 223 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2dcfA1 LEU 223 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 2dcfA1 ALA 224 H -0.05 0.43 -0.18 -0.55 8.40 8.05 2dcfA1 ALA 224 HA -0.09 0.04 0.41 -0.75 4.34 3.95 2dcfA1 ALA 224 HB3 -0.49 0.00 0.12 -0.04 1.41 0.99 2dcfA1 TRP 225 H 0.36 0.48 -0.23 -0.55 7.97 8.02 2dcfA1 TRP 225 HA 0.20 -0.02 0.47 -0.75 4.62 4.51 2dcfA1 TRP 225 HB2 0.02 0.02 0.15 -0.04 3.23 3.38 2dcfA1 TRP 225 HB3 -0.01 0.14 0.16 -0.04 3.23 3.48 2dcfA1 TRP 225 HD1 0.03 -0.06 0.09 -0.04 7.22 7.24 2dcfA1 TRP 225 HE1 -0.13 0.16 -0.01 -0.04 10.20 10.18 2dcfA1 TRP 225 HE3 -0.05 -0.04 -0.04 -0.04 7.59 7.42 2dcfA1 TRP 225 HZ2 -0.06 0.38 0.05 -0.04 7.44 7.77 2dcfA1 TRP 225 HZ3 -0.01 0.02 -0.04 -0.04 7.13 7.06 2dcfA1 TRP 225 HH2 0.01 0.08 -0.10 -0.04 7.19 7.14 2dcfA1 ILE 226 H 0.12 0.57 -0.13 -0.55 8.25 8.25 2dcfA1 ILE 226 HA -0.03 0.05 0.37 -0.75 4.18 3.82 2dcfA1 ILE 226 HB -0.06 0.12 0.16 -0.04 1.89 2.07 2dcfA1 ILE 226 HG12 -0.06 -0.02 0.00 -0.04 1.49 1.38 2dcfA1 ILE 226 HG13 -0.09 0.15 0.05 -0.04 1.21 1.27 2dcfA1 ILE 226 HG23 -0.31 -0.01 -0.15 -0.04 0.93 0.41 2dcfA1 ILE 226 HD13 -0.05 -0.04 -0.06 -0.04 0.88 0.69 2dcfA1 VAL 227 H 0.07 0.54 -0.17 -0.55 8.24 8.13 2dcfA1 VAL 227 HA -0.04 0.03 0.36 -0.75 4.13 3.72 2dcfA1 VAL 227 HB 0.21 0.12 0.16 -0.04 2.12 2.57 2dcfA1 VAL 227 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.84 2dcfA1 VAL 227 HG23 0.02 0.05 -0.06 -0.04 0.95 0.92 2dcfA1 GLU 228 H 0.25 0.46 -0.19 -0.55 8.60 8.58 2dcfA1 GLU 228 HA 0.18 0.11 0.47 -0.75 4.29 4.29 2dcfA1 GLU 228 HB2 0.37 0.15 0.22 -0.04 2.09 2.79 2dcfA1 GLU 228 HB3 0.24 -0.04 0.01 -0.04 1.99 2.17 2dcfA1 GLU 228 HG2 0.29 0.19 0.14 -0.04 2.34 2.91 2dcfA1 GLU 228 HG3 0.40 0.18 0.13 -0.04 2.34 3.01 2dcfA1 ARG 229 H 0.19 0.51 -0.07 -0.55 8.46 8.53 2dcfA1 ARG 229 HA 0.10 0.01 0.43 -0.75 4.34 4.13 2dcfA1 ARG 229 HB2 0.06 0.01 0.16 -0.04 1.90 2.08 2dcfA1 ARG 229 HB3 0.05 0.05 0.10 -0.04 1.80 1.96 2dcfA1 ARG 229 HG2 0.26 -0.02 0.07 -0.04 1.67 1.94 2dcfA1 ARG 229 HG3 -0.06 0.01 0.08 -0.04 1.67 1.66 2dcfA1 ARG 229 HD2 0.07 -0.04 0.05 -0.04 3.22 3.26 2dcfA1 ARG 229 HD3 0.09 0.10 0.08 -0.04 3.22 3.45 2dcfA1 VAL 230 H 0.03 0.46 -0.20 -0.55 8.24 7.98 2dcfA1 VAL 230 HA 0.05 0.10 0.56 -0.75 4.13 4.09 2dcfA1 VAL 230 HB -0.08 0.01 0.07 -0.04 2.12 2.09 2dcfA1 VAL 230 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 2dcfA1 VAL 230 HG23 -0.13 0.00 0.00 -0.04 0.95 0.78 2dcfA1 THR 231 H 0.05 0.33 -0.12 -0.55 8.28 8.00 2dcfA1 THR 231 HA 0.06 0.22 0.85 -0.75 4.39 4.76 2dcfA1 THR 231 HB 0.15 -0.05 0.05 -0.04 4.32 4.42 2dcfA1 THR 231 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.12 2dcfA1 GLY 232 H 0.08 0.61 0.02 -0.55 8.43 8.59 2dcfA1 GLY 232 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 2dcfA1 GLY 232 HA3 0.05 0.06 0.59 -0.51 4.01 4.20 2dcfA1 LEU 233 H 0.10 0.06 -0.30 -0.55 8.37 7.69 2dcfA1 LEU 233 HA 0.07 0.15 0.77 -0.75 4.35 4.59 2dcfA1 LEU 233 HB2 0.13 -0.04 -0.07 -0.04 1.64 1.62 2dcfA1 LEU 233 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.58 2dcfA1 LEU 233 HG 0.11 0.14 -0.20 -0.04 1.64 1.65 2dcfA1 LEU 233 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.91 2dcfA1 LEU 233 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 2dcfA1 ARG 234 H 0.07 0.21 0.11 -0.55 8.46 8.29 2dcfA1 ARG 234 HA 0.16 0.12 0.58 -0.75 4.34 4.44 2dcfA1 ARG 234 HB2 0.06 -0.13 0.11 -0.04 1.90 1.89 2dcfA1 ARG 234 HB3 0.09 -0.06 0.08 -0.04 1.80 1.87 2dcfA1 ARG 234 HG2 0.05 0.12 -0.07 -0.04 1.67 1.72 2dcfA1 ARG 234 HG3 0.03 0.04 0.01 -0.04 1.67 1.70 2dcfA1 ARG 234 HD2 -0.07 0.25 0.03 -0.04 3.22 3.39 2dcfA1 ARG 234 HD3 0.02 -0.09 0.04 -0.04 3.22 3.15 2dcfA1 TYR 235 H 0.30 0.18 0.19 -0.55 8.29 8.40 2dcfA1 TYR 235 HA 0.07 0.14 0.35 -0.75 4.56 4.37 2dcfA1 TYR 235 HB2 0.09 0.13 0.14 -0.04 3.06 3.38 2dcfA1 TYR 235 HB3 -0.15 -0.14 0.15 -0.04 2.98 2.80 2dcfA1 TYR 235 HD2 -0.09 0.02 -0.07 -0.04 7.15 6.97 2dcfA1 TYR 235 HE2 -0.05 0.03 -0.11 -0.04 6.85 6.68 2dcfA1 VAL 236 H 0.05 0.13 -0.20 -0.55 8.24 7.67 2dcfA1 VAL 236 HA -0.17 0.04 0.33 -0.75 4.13 3.58 2dcfA1 VAL 236 HB 0.03 0.03 0.02 -0.04 2.12 2.16 2dcfA1 VAL 236 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 2dcfA1 VAL 236 HG23 0.02 -0.00 0.01 -0.04 0.95 0.94 2dcfA1 GLU 237 H 0.01 0.17 -0.34 -0.55 8.60 7.89 2dcfA1 GLU 237 HA 0.01 0.08 0.47 -0.75 4.29 4.10 2dcfA1 GLU 237 HB2 0.04 0.02 0.07 -0.04 2.09 2.18 2dcfA1 GLU 237 HB3 0.05 0.06 0.08 -0.04 1.99 2.14 2dcfA1 GLU 237 HG2 0.04 0.00 -0.22 -0.04 2.34 2.12 2dcfA1 GLU 237 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 2dcfA1 ALA 238 H 0.01 0.57 -0.12 -0.55 8.40 8.32 2dcfA1 ALA 238 HA 0.21 0.05 0.40 -0.75 4.34 4.25 2dcfA1 ALA 238 HB3 0.10 0.02 -0.03 -0.04 1.41 1.47 2dcfA1 LEU 239 H -0.32 0.67 -0.24 -0.55 8.37 7.94 2dcfA1 LEU 239 HA -0.08 0.04 0.35 -0.75 4.35 3.91 2dcfA1 LEU 239 HB2 -0.82 -0.00 0.02 -0.04 1.64 0.80 2dcfA1 LEU 239 HB3 -0.30 0.15 0.04 -0.04 1.64 1.48 2dcfA1 LEU 239 HG -0.05 -0.04 -0.19 -0.04 1.64 1.33 2dcfA1 LEU 239 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2dcfA1 LEU 239 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.57 2dcfA1 SER 240 H -0.03 0.36 -0.34 -0.55 8.46 7.90 2dcfA1 SER 240 HA 0.20 -0.10 0.63 -0.75 4.49 4.47 2dcfA1 SER 240 HB2 0.05 0.01 0.11 -0.04 3.95 4.07 2dcfA1 SER 240 HB3 0.03 0.17 0.21 -0.04 3.93 4.30 2dcfA1 THR 241 H 0.02 0.70 0.06 -0.55 8.28 8.50 2dcfA1 THR 241 HA -0.07 0.02 0.21 -0.75 4.39 3.79 2dcfA1 THR 241 HB -0.15 -0.01 0.11 -0.04 4.32 4.23 2dcfA1 THR 241 HG23 -0.45 0.01 -0.13 -0.04 1.22 0.61 2dcfA1 TYR 242 H 0.13 0.57 -0.14 -0.55 8.29 8.31 2dcfA1 TYR 242 HA -0.00 0.20 0.60 -0.75 4.56 4.60 2dcfA1 TYR 242 HB2 -0.01 0.05 0.05 -0.04 3.06 3.11 2dcfA1 TYR 242 HB3 -0.03 0.01 0.09 -0.04 2.98 3.01 2dcfA1 TYR 242 HD2 -0.02 0.07 0.04 -0.04 7.15 7.20 2dcfA1 TYR 242 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 2dcfA1 LEU 243 H 0.12 0.11 -0.45 -0.55 8.37 7.60 2dcfA1 LEU 243 HA 0.08 0.23 0.81 -0.75 4.35 4.71 2dcfA1 LEU 243 HB2 0.14 0.02 -0.19 -0.04 1.64 1.57 2dcfA1 LEU 243 HB3 0.19 0.12 0.15 -0.04 1.64 2.05 2dcfA1 LEU 243 HG 0.27 -0.04 -0.26 -0.04 1.64 1.56 2dcfA1 LEU 243 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.92 2dcfA1 LEU 243 HD23 0.23 -0.02 -0.03 -0.04 0.89 1.03 2dcfA1 TRP 244 H 0.30 0.59 0.35 -0.55 7.97 8.66 2dcfA1 TRP 244 HA 0.02 0.02 0.10 -0.75 4.62 4.01 2dcfA1 TRP 244 HB2 -0.00 0.05 0.08 -0.04 3.23 3.32 2dcfA1 TRP 244 HB3 -0.01 -0.00 0.11 -0.04 3.23 3.29 2dcfA1 TRP 244 HD1 0.01 0.04 -0.07 -0.04 7.22 7.15 2dcfA1 TRP 244 HE1 0.01 0.49 0.11 -0.04 10.20 10.77 2dcfA1 TRP 244 HE3 0.03 0.03 -0.07 -0.04 7.59 7.54 2dcfA1 TRP 244 HZ2 0.03 -0.04 -0.08 -0.04 7.44 7.31 2dcfA1 TRP 244 HZ3 0.05 0.00 -0.12 -0.04 7.13 7.02 2dcfA1 TRP 244 HH2 0.05 -0.07 -0.25 -0.04 7.19 6.87 2dcfA1 ALA 245 H 0.12 0.73 0.00 -0.55 8.40 8.71 2dcfA1 ALA 245 HA 0.02 -0.00 0.39 -0.75 4.34 3.99 2dcfA1 ALA 245 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 2dcfA1 LYS 246 H -0.05 0.48 -0.58 -0.55 8.42 7.72 2dcfA1 LYS 246 HA -0.05 0.16 0.73 -0.75 4.32 4.40 2dcfA1 LYS 246 HB2 -0.03 0.16 -0.13 -0.04 1.87 1.83 2dcfA1 LYS 246 HB3 -0.04 -0.09 -0.13 -0.04 1.79 1.49 2dcfA1 LYS 246 HG2 -0.04 0.03 -0.23 -0.04 1.46 1.18 2dcfA1 LYS 246 HG3 -0.03 -0.00 -0.31 -0.04 1.46 1.07 2dcfA1 LYS 246 HD2 -0.00 0.07 -0.24 -0.04 1.69 1.48 2dcfA1 LYS 246 HD3 -0.02 -0.03 -0.42 -0.04 1.68 1.16 2dcfA1 LYS 246 HE2 -0.06 -0.07 -0.08 -0.04 2.99 2.74 2dcfA1 LYS 246 HE3 -0.09 0.19 0.01 -0.04 2.99 3.07 2dcfA1 LEU 247 H -0.23 0.40 -0.19 -0.55 8.37 7.81 2dcfA1 LEU 247 HA -0.15 0.12 0.38 -0.75 4.35 3.95 2dcfA1 LEU 247 HB2 -0.65 0.04 0.04 -0.04 1.64 1.03 2dcfA1 LEU 247 HB3 -0.39 -0.05 -0.02 -0.04 1.64 1.15 2dcfA1 LEU 247 HG -0.27 0.23 -0.11 -0.04 1.64 1.45 2dcfA1 LEU 247 HD13 -0.89 -0.03 -0.11 -0.04 0.93 -0.13 2dcfA1 LEU 247 HD23 -0.11 -0.01 -0.23 -0.04 0.89 0.50 2dcfA1 ASP 248 H -0.14 0.15 -0.41 -0.55 8.40 7.46 2dcfA1 ASP 248 HA -0.08 0.05 0.21 -0.75 4.63 4.05 2dcfA1 ASP 248 HB2 -0.06 -0.02 -0.08 -0.04 2.71 2.50 2dcfA1 ASP 248 HB3 -0.07 0.17 0.29 -0.04 2.70 3.05 2dcfA1 ALA 249 H -0.25 0.07 -0.13 -0.55 8.40 7.55 2dcfA1 ALA 249 HA -0.17 0.08 0.36 -0.75 4.34 3.85 2dcfA1 ALA 249 HB3 -0.38 -0.01 0.01 -0.04 1.41 0.99 2dcfA1 ASP 250 H 0.01 0.03 0.12 -0.55 8.40 8.01 2dcfA1 ASP 250 HA 0.01 0.15 0.51 -0.75 4.63 4.55 2dcfA1 ASP 250 HB2 0.05 -0.11 0.09 -0.04 2.71 2.70 2dcfA1 ASP 250 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 2dcfA1 ARG 251 H 0.16 0.04 -0.03 -0.55 8.46 8.08 2dcfA1 ARG 251 HA 0.10 0.20 0.85 -0.75 4.34 4.74 2dcfA1 ARG 251 HB2 0.14 -0.10 -0.02 -0.04 1.90 1.88 2dcfA1 ARG 251 HB3 0.07 0.08 0.06 -0.04 1.80 1.98 2dcfA1 ARG 251 HG2 0.03 0.12 -0.18 -0.04 1.67 1.61 2dcfA1 ARG 251 HG3 0.05 -0.15 -0.25 -0.04 1.67 1.28 2dcfA1 ARG 251 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 2dcfA1 ARG 251 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 2dcfA1 ASP 252 H 0.11 0.11 0.09 -0.55 8.40 8.16 2dcfA1 ASP 252 HA 0.27 0.02 0.55 -0.75 4.63 4.72 2dcfA1 ASP 252 HB2 0.02 -0.06 0.05 -0.04 2.71 2.68 2dcfA1 ASP 252 HB3 -0.03 0.24 0.07 -0.04 2.70 2.95 2dcfA1 ALA 253 H -0.73 0.05 0.14 -0.55 8.40 7.31 2dcfA1 ALA 253 HA -0.33 0.17 0.86 -0.75 4.34 4.29 2dcfA1 ALA 253 HB3 -1.37 -0.01 0.09 -0.04 1.41 0.08 2dcfA1 THR 254 H -0.20 0.54 0.33 -0.55 8.28 8.39 2dcfA1 THR 254 HA -0.12 0.21 0.66 -0.75 4.39 4.38 2dcfA1 THR 254 HB -0.06 0.03 0.02 -0.04 4.32 4.28 2dcfA1 THR 254 HG23 -0.07 0.02 -0.23 -0.04 1.22 0.90 2dcfA1 ILE 255 H -0.04 0.33 0.09 -0.55 8.25 8.09 2dcfA1 ILE 255 HA 0.03 0.34 0.61 -0.75 4.18 4.40 2dcfA1 ILE 255 HB -0.05 0.02 -0.24 -0.04 1.89 1.58 2dcfA1 ILE 255 HG12 0.07 0.16 -0.14 -0.04 1.49 1.54 2dcfA1 ILE 255 HG13 0.08 -0.08 -0.33 -0.04 1.21 0.84 2dcfA1 ILE 255 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.75 2dcfA1 ILE 255 HD13 0.11 -0.03 -0.35 -0.04 0.88 0.57 2dcfA1 THR 256 H 0.15 0.30 0.18 -0.55 8.28 8.36 2dcfA1 THR 256 HA 0.05 0.15 0.56 -0.75 4.39 4.40 2dcfA1 THR 256 HB 0.15 0.16 0.05 -0.04 4.32 4.63 2dcfA1 THR 256 HG23 0.09 0.04 0.04 -0.04 1.22 1.35 2dcfA1 VAL 257 H 0.04 0.31 0.20 -0.55 8.24 8.25 2dcfA1 VAL 257 HA 0.02 0.15 0.79 -0.75 4.13 4.34 2dcfA1 VAL 257 HB 0.05 -0.15 -0.22 -0.04 2.12 1.76 2dcfA1 VAL 257 HG13 0.04 0.00 -0.32 -0.04 0.97 0.65 2dcfA1 VAL 257 HG23 0.06 0.03 0.02 -0.04 0.95 1.02 2dcfA1 ASP 258 H 0.04 0.31 0.19 -0.55 8.40 8.39 2dcfA1 ASP 258 HA 0.01 0.45 0.79 -0.75 4.63 5.12 2dcfA1 ASP 258 HB2 -0.01 0.11 0.33 -0.04 2.71 3.10 2dcfA1 ASP 258 HB3 0.03 0.03 0.23 -0.04 2.70 2.95 2dcfA1 THR 259 H -0.00 0.23 0.22 -0.55 8.28 8.19 2dcfA1 THR 259 HA 0.03 0.21 0.29 -0.75 4.39 4.17 2dcfA1 THR 259 HB 0.02 -0.01 0.20 -0.04 4.32 4.49 2dcfA1 THR 259 HG23 0.02 0.02 0.11 -0.04 1.22 1.33 2dcfA1 THR 260 H -0.02 -0.12 -0.32 -0.55 8.28 7.28 2dcfA1 THR 260 HA -0.01 0.31 0.85 -0.75 4.39 4.79 2dcfA1 THR 260 HB 0.02 0.06 0.12 -0.04 4.32 4.47 2dcfA1 THR 260 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.12 2dcfA1 GLY 261 H 0.03 0.58 -0.23 -0.55 8.43 8.27 2dcfA1 GLY 261 HA2 0.07 0.15 0.25 -0.51 4.01 3.96 2dcfA1 GLY 261 HA3 0.03 0.19 0.65 -0.51 4.01 4.37 2dcfA1 PHE 262 H 0.09 -0.07 -0.17 -0.55 8.34 7.65 2dcfA1 PHE 262 HA -0.02 0.05 0.55 -0.75 4.62 4.45 2dcfA1 PHE 262 HB2 -0.40 0.08 0.03 -0.04 3.15 2.81 2dcfA1 PHE 262 HB3 -0.36 -0.15 0.13 -0.04 3.06 2.64 2dcfA1 PHE 262 HD2 -0.17 -0.06 -0.02 -0.04 7.28 6.99 2dcfA1 PHE 262 HE2 -0.09 -0.02 -0.11 -0.04 7.38 7.12 2dcfA1 PHE 262 HZ -0.13 0.12 0.06 -0.04 7.32 7.34 2dcfA1 GLY 263 H -0.23 0.01 0.20 -0.55 8.43 7.85 2dcfA1 GLY 263 HA2 -0.06 0.38 0.48 -0.51 4.01 4.31 2dcfA1 GLY 263 HA3 -0.03 -0.02 0.23 -0.51 4.01 3.67 2dcfA1 PHE 264 H 0.08 0.69 0.14 -0.55 8.34 8.70 2dcfA1 PHE 264 HA -0.29 0.05 0.43 -0.75 4.62 4.05 2dcfA1 PHE 264 HB2 -0.14 0.20 -0.01 -0.04 3.15 3.16 2dcfA1 PHE 264 HB3 -0.12 -0.11 0.21 -0.04 3.06 3.00 2dcfA1 PHE 264 HD2 -0.47 -0.01 -0.11 -0.04 7.28 6.65 2dcfA1 PHE 264 HE2 -1.42 0.06 -0.16 -0.04 7.38 5.82 2dcfA1 PHE 264 HZ -1.01 0.01 -0.17 -0.04 7.32 6.11 2dcfA1 ALA 265 H -0.47 0.39 0.15 -0.55 8.40 7.93 2dcfA1 ALA 265 HA -0.10 0.08 -0.01 -0.75 4.34 3.55 2dcfA1 ALA 265 HB3 -0.65 0.02 -0.04 -0.04 1.41 0.70 2dcfA1 ASN 266 H -0.56 0.05 -0.35 -0.55 8.53 7.12 2dcfA1 ASN 266 HA -0.20 0.11 0.29 -0.75 4.76 4.20 2dcfA1 ASN 266 HB2 -0.24 -0.04 0.13 -0.04 2.88 2.69 2dcfA1 ASN 266 HB3 -0.31 0.02 0.08 -0.04 2.79 2.54 2dcfA1 ASN 266 HD21 -2.86 0.06 -0.15 -0.04 7.03 4.04 2dcfA1 ASN 266 HD22 -0.93 -0.05 -0.09 -0.04 7.74 6.63 2dcfA1 GLY 267 H -0.36 0.24 -0.30 -0.55 8.43 7.46 2dcfA1 GLY 267 HA2 0.02 0.22 0.44 -0.51 4.01 4.18 2dcfA1 GLY 267 HA3 -0.10 -0.03 0.06 -0.51 4.01 3.44 2dcfA1 GLY 268 H 0.10 0.47 0.15 -0.55 8.43 8.61 2dcfA1 GLY 268 HA2 0.70 0.18 0.32 -0.51 4.01 4.70 2dcfA1 GLY 268 HA3 0.45 -0.03 0.37 -0.51 4.01 4.29 2dcfA1 VAL 269 H 0.10 0.06 -0.10 -0.55 8.24 7.76 2dcfA1 VAL 269 HA -0.01 0.36 0.88 -0.75 4.13 4.61 2dcfA1 VAL 269 HB 0.01 -0.08 0.04 -0.04 2.12 2.04 2dcfA1 VAL 269 HG13 -0.18 0.02 -0.14 -0.04 0.97 0.63 2dcfA1 VAL 269 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 2dcfA1 SER 270 H -0.07 0.62 0.35 -0.55 8.46 8.80 2dcfA1 SER 270 HA 0.03 0.33 0.75 -0.75 4.49 4.85 2dcfA1 SER 270 HB2 -0.04 -0.04 -0.06 -0.04 3.95 3.77 2dcfA1 SER 270 HB3 0.01 -0.04 -0.33 -0.04 3.93 3.53 2dcfA1 CYS 271 H 0.09 0.54 0.24 -0.55 8.50 8.82 2dcfA1 CYS 271 HA 0.02 0.15 0.46 -0.75 4.58 4.47 2dcfA1 CYS 271 HB2 0.27 -0.05 0.11 -0.04 2.97 3.26 2dcfA1 CYS 271 HB3 -0.27 0.06 -0.15 -0.04 2.97 2.58 2dcfA1 THR 272 H 0.22 0.12 0.09 -0.55 8.28 8.16 2dcfA1 THR 272 HA 0.21 0.42 0.63 -0.75 4.39 4.89 2dcfA1 THR 272 HB 0.13 0.15 0.15 -0.04 4.32 4.71 2dcfA1 THR 272 HG23 0.08 0.05 -0.18 -0.04 1.22 1.13 2dcfA1 ALA 273 H 0.26 0.35 0.17 -0.55 8.40 8.63 2dcfA1 ALA 273 HA 0.13 0.10 0.39 -0.75 4.34 4.20 2dcfA1 ALA 273 HB3 0.19 0.04 0.01 -0.04 1.41 1.61 2dcfA1 ARG 274 H 0.16 0.19 -0.06 -0.55 8.46 8.20 2dcfA1 ARG 274 HA 0.08 0.10 0.33 -0.75 4.34 4.10 2dcfA1 ARG 274 HB2 0.11 0.05 0.08 -0.04 1.90 2.09 2dcfA1 ARG 274 HB3 0.08 -0.04 0.05 -0.04 1.80 1.85 2dcfA1 ARG 274 HG2 0.04 0.03 -0.04 -0.04 1.67 1.66 2dcfA1 ARG 274 HG3 0.03 0.02 -0.25 -0.04 1.67 1.43 2dcfA1 ARG 274 HD2 0.04 -0.04 0.04 -0.04 3.22 3.23 2dcfA1 ARG 274 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.22 2dcfA1 ASP 275 H 0.14 0.05 -0.36 -0.55 8.40 7.69 2dcfA1 ASP 275 HA -0.01 0.15 0.46 -0.75 4.63 4.47 2dcfA1 ASP 275 HB2 0.33 -0.03 0.09 -0.04 2.71 3.06 2dcfA1 ASP 275 HB3 0.23 0.08 -0.02 -0.04 2.70 2.95 2dcfA1 LEU 276 H 0.21 0.51 -0.21 -0.55 8.37 8.33 2dcfA1 LEU 276 HA 0.28 0.02 0.37 -0.75 4.35 4.27 2dcfA1 LEU 276 HB2 0.20 0.03 -0.00 -0.04 1.64 1.84 2dcfA1 LEU 276 HB3 0.14 0.13 0.07 -0.04 1.64 1.94 2dcfA1 LEU 276 HG 0.14 -0.03 -0.17 -0.04 1.64 1.54 2dcfA1 LEU 276 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.01 2dcfA1 LEU 276 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 2dcfA1 ALA 277 H 0.09 0.44 -0.36 -0.55 8.40 8.02 2dcfA1 ALA 277 HA 0.08 -0.03 0.32 -0.75 4.34 3.96 2dcfA1 ALA 277 HB3 0.04 0.07 0.02 -0.04 1.41 1.49 2dcfA1 ARG 278 H 0.00 0.35 -0.47 -0.55 8.46 7.78 2dcfA1 ARG 278 HA -0.02 0.05 0.41 -0.75 4.34 4.02 2dcfA1 ARG 278 HB2 -0.19 0.12 0.09 -0.04 1.90 1.88 2dcfA1 ARG 278 HB3 -0.13 0.05 0.07 -0.04 1.80 1.75 2dcfA1 ARG 278 HG2 -0.05 0.00 0.02 -0.04 1.67 1.59 2dcfA1 ARG 278 HG3 -0.05 0.12 0.13 -0.04 1.67 1.83 2dcfA1 ARG 278 HD2 -0.24 -0.13 -0.06 -0.04 3.22 2.75 2dcfA1 ARG 278 HD3 -0.14 0.35 -0.16 -0.04 3.22 3.22 2dcfA1 VAL 279 H 0.05 0.39 -0.31 -0.55 8.24 7.82 2dcfA1 VAL 279 HA 0.07 0.08 0.45 -0.75 4.13 3.97 2dcfA1 VAL 279 HB 0.19 0.14 0.10 -0.04 2.12 2.51 2dcfA1 VAL 279 HG13 0.27 -0.02 -0.14 -0.04 0.97 1.04 2dcfA1 VAL 279 HG23 0.17 0.00 -0.01 -0.04 0.95 1.08 2dcfA1 GLY 280 H 0.13 0.29 -0.17 -0.55 8.43 8.14 2dcfA1 GLY 280 HA2 0.17 0.01 0.37 -0.51 4.01 4.05 2dcfA1 GLY 280 HA3 0.13 0.04 0.22 -0.51 4.01 3.89 2dcfA1 ARG 281 H 0.05 0.56 -0.18 -0.55 8.46 8.33 2dcfA1 ARG 281 HA 0.02 0.04 0.32 -0.75 4.34 3.96 2dcfA1 ARG 281 HB2 0.01 0.02 0.05 -0.04 1.90 1.95 2dcfA1 ARG 281 HB3 0.00 0.12 0.11 -0.04 1.80 1.99 2dcfA1 ARG 281 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.56 2dcfA1 ARG 281 HG3 -0.00 0.00 -0.17 -0.04 1.67 1.46 2dcfA1 ARG 281 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 2dcfA1 ARG 281 HD3 0.00 -0.03 -0.13 -0.04 3.22 3.02 2dcfA1 MET 282 H 0.03 0.45 -0.34 -0.55 8.47 8.06 2dcfA1 MET 282 HA 0.01 0.26 0.36 -0.75 4.52 4.39 2dcfA1 MET 282 HB2 0.01 0.05 0.01 -0.04 2.15 2.17 2dcfA1 MET 282 HB3 0.06 0.13 0.09 -0.04 2.03 2.27 2dcfA1 MET 282 HG2 0.02 -0.07 -0.61 -0.04 2.63 1.93 2dcfA1 MET 282 HG3 0.02 0.01 -0.25 -0.04 2.56 2.30 2dcfA1 MET 282 HE3 0.15 0.04 -0.06 -0.04 2.10 2.18 2dcfA1 MET 283 H 0.05 0.44 -0.26 -0.55 8.47 8.16 2dcfA1 MET 283 HA -0.01 -0.04 0.38 -0.75 4.52 4.11 2dcfA1 MET 283 HB2 -0.06 0.14 0.12 -0.04 2.15 2.32 2dcfA1 MET 283 HB3 -0.22 -0.05 -0.02 -0.04 2.03 1.70 2dcfA1 MET 283 HG2 0.15 0.19 0.01 -0.04 2.63 2.93 2dcfA1 MET 283 HG3 -0.07 -0.06 -0.06 -0.04 2.56 2.33 2dcfA1 MET 283 HE3 -0.57 -0.00 -0.04 -0.04 2.10 1.44 2dcfA1 LEU 284 H -0.02 0.56 -0.21 -0.55 8.37 8.16 2dcfA1 LEU 284 HA -0.05 0.03 0.48 -0.75 4.35 4.06 2dcfA1 LEU 284 HB2 -0.01 0.12 0.01 -0.04 1.64 1.73 2dcfA1 LEU 284 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 2dcfA1 LEU 284 HG -0.03 0.12 -0.07 -0.04 1.64 1.62 2dcfA1 LEU 284 HD13 -0.00 -0.01 -0.31 -0.04 0.93 0.56 2dcfA1 LEU 284 HD23 -0.08 -0.03 -0.09 -0.04 0.89 0.65 2dcfA1 ASP 285 H -0.01 0.32 -0.57 -0.55 8.40 7.59 2dcfA1 ASP 285 HA -0.01 0.13 0.84 -0.75 4.63 4.84 2dcfA1 ASP 285 HB2 -0.00 0.18 0.19 -0.04 2.71 3.04 2dcfA1 ASP 285 HB3 -0.00 -0.11 0.22 -0.04 2.70 2.76 2dcfA1 GLY 286 H -0.02 0.35 -0.39 -0.55 8.43 7.82 2dcfA1 GLY 286 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 2dcfA1 GLY 286 HA3 -0.00 0.01 0.29 -0.51 4.01 3.79 2dcfA1 GLY 287 H 0.01 0.57 -0.22 -0.55 8.43 8.25 2dcfA1 GLY 287 HA2 0.04 -0.07 0.16 -0.51 4.01 3.63 2dcfA1 GLY 287 HA3 0.04 0.26 0.58 -0.51 4.01 4.38 2dcfA1 VAL 288 H 0.01 0.34 -0.20 -0.55 8.24 7.83 2dcfA1 VAL 288 HA 0.00 0.02 0.90 -0.75 4.13 4.29 2dcfA1 VAL 288 HB -0.00 0.09 0.06 -0.04 2.12 2.23 2dcfA1 VAL 288 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 2dcfA1 VAL 288 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 2dcfA1 ALA 289 H -0.01 0.61 0.22 -0.55 8.40 8.68 2dcfA1 ALA 289 HA -0.02 0.17 0.80 -0.75 4.34 4.53 2dcfA1 ALA 289 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 2dcfA1 PRO 290 HA -0.02 0.03 0.39 -0.51 4.44 4.33 2dcfA1 PRO 290 HB2 -0.05 0.01 -0.11 -0.04 2.28 2.10 2dcfA1 PRO 290 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 2dcfA1 PRO 290 HG2 -0.06 0.17 -0.02 -0.04 2.03 2.08 2dcfA1 PRO 290 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.98 2dcfA1 PRO 290 HD2 -0.07 0.17 0.20 -0.04 3.68 3.94 2dcfA1 PRO 290 HD3 -0.04 0.10 0.18 -0.04 3.65 3.85 2dcfA1 GLY 291 H -0.05 0.63 -0.16 -0.55 8.43 8.31 2dcfA1 GLY 291 HA2 -0.03 0.06 0.54 -0.51 4.01 4.07 2dcfA1 GLY 291 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.77 2dcfA1 GLY 292 H -0.02 0.48 -0.38 -0.55 8.43 7.96 2dcfA1 GLY 292 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 2dcfA1 GLY 292 HA3 -0.02 0.21 0.84 -0.51 4.01 4.53 2dcfA1 ARG 293 H -0.00 0.08 0.13 -0.55 8.46 8.12 2dcfA1 ARG 293 HA 0.00 0.01 0.66 -0.75 4.34 4.26 2dcfA1 ARG 293 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 2dcfA1 ARG 293 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 2dcfA1 ARG 293 HG2 0.00 -0.02 -0.48 -0.04 1.67 1.13 2dcfA1 ARG 293 HG3 0.01 0.19 -0.08 -0.04 1.67 1.74 2dcfA1 ARG 293 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 2dcfA1 ARG 293 HD3 0.01 -0.11 -0.21 -0.04 3.22 2.87 2dcfA1 VAL 294 H 0.01 0.70 0.47 -0.55 8.24 8.87 2dcfA1 VAL 294 HA 0.02 0.20 0.80 -0.75 4.13 4.39 2dcfA1 VAL 294 HB 0.03 0.00 0.13 -0.04 2.12 2.24 2dcfA1 VAL 294 HG13 0.04 0.04 -0.08 -0.04 0.97 0.93 2dcfA1 VAL 294 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 2dcfA1 VAL 295 H 0.01 0.39 0.30 -0.55 8.24 8.39 2dcfA1 VAL 295 HA -0.11 0.19 0.69 -0.75 4.13 4.14 2dcfA1 VAL 295 HB -0.17 -0.14 0.06 -0.04 2.12 1.82 2dcfA1 VAL 295 HG13 -0.29 -0.02 -0.20 -0.04 0.97 0.42 2dcfA1 VAL 295 HG23 0.12 0.02 -0.10 -0.04 0.95 0.94 2dcfA1 SER 296 H 0.01 0.09 0.13 -0.55 8.46 8.14 2dcfA1 SER 296 HA 0.04 0.20 0.49 -0.75 4.49 4.46 2dcfA1 SER 296 HB2 0.06 -0.02 0.18 -0.04 3.95 4.14 2dcfA1 SER 296 HB3 0.05 0.15 0.16 -0.04 3.93 4.24 2dcfA1 GLU 297 H 0.04 0.17 0.23 -0.55 8.60 8.49 2dcfA1 GLU 297 HA 0.04 0.29 0.56 -0.75 4.29 4.43 2dcfA1 GLU 297 HB2 0.02 -0.08 0.14 -0.04 2.09 2.13 2dcfA1 GLU 297 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2dcfA1 GLU 297 HG2 0.02 0.00 0.19 -0.04 2.34 2.51 2dcfA1 GLU 297 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 2dcfA1 ASP 298 H 0.07 0.08 -0.13 -0.55 8.40 7.88 2dcfA1 ASP 298 HA 0.02 0.11 0.34 -0.75 4.63 4.34 2dcfA1 ASP 298 HB2 0.04 0.03 0.08 -0.04 2.71 2.83 2dcfA1 ASP 298 HB3 0.10 -0.02 0.04 -0.04 2.70 2.78 2dcfA1 TRP 299 H 0.26 0.08 -0.32 -0.55 7.97 7.44 2dcfA1 TRP 299 HA -0.02 0.04 0.35 -0.75 4.62 4.23 2dcfA1 TRP 299 HB2 -0.00 -0.06 0.10 -0.04 3.23 3.23 2dcfA1 TRP 299 HB3 -0.01 0.16 0.05 -0.04 3.23 3.40 2dcfA1 TRP 299 HD1 0.01 0.05 -0.27 -0.04 7.22 6.97 2dcfA1 TRP 299 HE1 0.13 0.07 -0.14 -0.04 10.20 10.22 2dcfA1 TRP 299 HE3 0.00 -0.02 0.01 -0.04 7.59 7.55 2dcfA1 TRP 299 HZ2 0.07 0.08 -0.00 -0.04 7.44 7.54 2dcfA1 TRP 299 HZ3 0.00 -0.02 -0.03 -0.04 7.13 7.04 2dcfA1 TRP 299 HH2 0.01 -0.06 -0.08 -0.04 7.19 7.03 2dcfA1 VAL 300 H 0.18 0.44 -0.24 -0.55 8.24 8.07 2dcfA1 VAL 300 HA -0.05 0.02 0.37 -0.75 4.13 3.72 2dcfA1 VAL 300 HB 0.01 0.11 0.07 -0.04 2.12 2.27 2dcfA1 VAL 300 HG13 -0.10 0.03 -0.04 -0.04 0.97 0.82 2dcfA1 VAL 300 HG23 0.08 0.01 -0.15 -0.04 0.95 0.85 2dcfA1 ARG 301 H -0.03 0.51 -0.19 -0.55 8.46 8.20 2dcfA1 ARG 301 HA -0.09 0.03 0.36 -0.75 4.34 3.89 2dcfA1 ARG 301 HB2 -0.03 0.07 0.10 -0.04 1.90 2.00 2dcfA1 ARG 301 HB3 -0.04 0.05 0.11 -0.04 1.80 1.88 2dcfA1 ARG 301 HG2 -0.06 -0.01 -0.10 -0.04 1.67 1.47 2dcfA1 ARG 301 HG3 -0.05 0.00 0.02 -0.04 1.67 1.60 2dcfA1 ARG 301 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2dcfA1 ARG 301 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.10 2dcfA1 ARG 302 H -0.14 0.52 -0.22 -0.55 8.46 8.07 2dcfA1 ARG 302 HA -0.14 0.04 0.41 -0.75 4.34 3.89 2dcfA1 ARG 302 HB2 -0.37 0.10 0.11 -0.04 1.90 1.70 2dcfA1 ARG 302 HB3 -0.28 -0.06 -0.04 -0.04 1.80 1.38 2dcfA1 ARG 302 HG2 -0.11 -0.03 -0.01 -0.04 1.67 1.48 2dcfA1 ARG 302 HG3 -0.10 0.18 0.04 -0.04 1.67 1.75 2dcfA1 ARG 302 HD2 -0.18 -0.03 -0.07 -0.04 3.22 2.90 2dcfA1 ARG 302 HD3 -0.15 -0.04 -0.04 -0.04 3.22 2.94 2dcfA1 VAL 303 H -0.34 0.49 -0.17 -0.55 8.24 7.67 2dcfA1 VAL 303 HA -0.31 -0.02 0.37 -0.75 4.13 3.42 2dcfA1 VAL 303 HB -0.42 0.14 0.14 -0.04 2.12 1.94 2dcfA1 VAL 303 HG13 -0.91 -0.02 -0.20 -0.04 0.97 -0.20 2dcfA1 VAL 303 HG23 -0.42 0.03 -0.05 -0.04 0.95 0.48 2dcfA1 LEU 304 H -0.24 0.58 -0.12 -0.55 8.37 8.04 2dcfA1 LEU 304 HA -0.22 0.00 0.35 -0.75 4.35 3.73 2dcfA1 LEU 304 HB2 -0.14 0.07 0.10 -0.04 1.64 1.63 2dcfA1 LEU 304 HB3 -0.14 -0.03 0.03 -0.04 1.64 1.46 2dcfA1 LEU 304 HG -0.24 0.09 0.02 -0.04 1.64 1.47 2dcfA1 LEU 304 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.70 2dcfA1 LEU 304 HD23 -0.24 -0.02 -0.02 -0.04 0.89 0.57 2dcfA1 ALA 305 H -0.14 0.33 -0.42 -0.55 8.40 7.62 2dcfA1 ALA 305 HA -0.06 -0.01 0.42 -0.75 4.34 3.93 2dcfA1 ALA 305 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 2dcfA1 GLY 306 H -0.12 0.33 -0.33 -0.55 8.43 7.77 2dcfA1 GLY 306 HA2 -0.07 -0.06 0.18 -0.51 4.01 3.55 2dcfA1 GLY 306 HA3 0.01 0.16 0.60 -0.51 4.01 4.27 2dcfA1 GLY 307 H -0.00 -0.04 -0.12 -0.55 8.43 7.73 2dcfA1 GLY 307 HA2 -0.02 0.17 0.77 -0.51 4.01 4.42 2dcfA1 GLY 307 HA3 0.01 0.13 0.29 -0.51 4.01 3.93 2dcfA1 SER 308 H 0.04 0.10 0.14 -0.55 8.46 8.19 2dcfA1 SER 308 HA 0.04 0.11 0.50 -0.75 4.49 4.39 2dcfA1 SER 308 HB2 0.02 0.07 0.15 -0.04 3.95 4.14 2dcfA1 SER 308 HB3 0.05 -0.00 0.19 -0.04 3.93 4.12 2dcfA1 HIS 309 H 0.10 0.17 0.23 -0.55 8.41 8.37 2dcfA1 HIS 309 HA 0.04 0.25 0.42 -0.75 4.63 4.58 2dcfA1 HIS 309 HB2 0.02 -0.12 0.14 -0.04 3.26 3.26 2dcfA1 HIS 309 HB3 0.04 0.10 0.07 -0.04 3.20 3.37 2dcfA1 HIS 309 HD2 0.02 -0.07 0.06 -0.04 6.97 6.94 2dcfA1 HIS 309 HE1 -0.00 0.06 0.03 -0.04 7.75 7.79 2dcfA1 GLU 310 H 0.09 0.01 -0.11 -0.55 8.60 8.05 2dcfA1 GLU 310 HA 0.08 0.17 0.31 -0.75 4.29 4.10 2dcfA1 GLU 310 HB2 0.04 -0.05 0.05 -0.04 2.09 2.09 2dcfA1 GLU 310 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 2dcfA1 GLU 310 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 2dcfA1 GLU 310 HG3 0.05 0.06 0.01 -0.04 2.34 2.42 2dcfA1 ALA 311 H 0.08 0.09 -0.41 -0.55 8.40 7.61 2dcfA1 ALA 311 HA 0.08 0.11 0.64 -0.75 4.34 4.41 2dcfA1 ALA 311 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 2dcfA1 MET 312 H 0.08 0.43 -0.37 -0.55 8.47 8.06 2dcfA1 MET 312 HA 0.05 -0.11 0.54 -0.75 4.52 4.24 2dcfA1 MET 312 HB2 -0.05 -0.13 0.11 -0.04 2.15 2.04 2dcfA1 MET 312 HB3 0.07 0.39 0.29 -0.04 2.03 2.74 2dcfA1 MET 312 HG2 0.21 0.09 -0.32 -0.04 2.63 2.56 2dcfA1 MET 312 HG3 0.17 0.01 -0.16 -0.04 2.56 2.53 2dcfA1 MET 312 HE3 -1.05 0.01 -0.17 -0.04 2.10 0.85 2dcfA1 THR 313 H 0.20 0.20 0.27 -0.55 8.28 8.40 2dcfA1 THR 313 HA 0.11 0.29 0.82 -0.75 4.39 4.86 2dcfA1 THR 313 HB 0.09 -0.07 0.16 -0.04 4.32 4.46 2dcfA1 THR 313 HG23 0.08 0.04 -0.15 -0.04 1.22 1.14 2dcfA1 ASP 314 H 0.24 0.11 -0.08 -0.55 8.40 8.11 2dcfA1 ASP 314 HA 0.21 0.06 0.58 -0.75 4.63 4.73 2dcfA1 ASP 314 HB2 0.49 0.08 0.11 -0.04 2.71 3.36 2dcfA1 ASP 314 HB3 0.35 0.05 0.14 -0.04 2.70 3.20 2dcfA1 LYS 315 H 0.13 0.24 0.26 -0.55 8.42 8.49 2dcfA1 LYS 315 HA 0.09 0.15 0.22 -0.75 4.32 4.03 2dcfA1 LYS 315 HB2 0.07 -0.08 0.11 -0.04 1.87 1.94 2dcfA1 LYS 315 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 2dcfA1 LYS 315 HG2 0.06 0.07 0.03 -0.04 1.46 1.57 2dcfA1 LYS 315 HG3 0.08 0.11 0.15 -0.04 1.46 1.75 2dcfA1 LYS 315 HD2 0.05 -0.05 0.04 -0.04 1.69 1.69 2dcfA1 LYS 315 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 2dcfA1 LYS 315 HE2 0.04 0.04 0.02 -0.04 2.99 3.05 2dcfA1 LYS 315 HE3 0.05 0.03 0.05 -0.04 2.99 3.07 2dcfA1 GLY 316 H 0.13 0.04 -0.22 -0.55 8.43 7.84 2dcfA1 GLY 316 HA2 0.05 0.08 0.37 -0.51 4.01 4.00 2dcfA1 GLY 316 HA3 0.09 -0.00 0.22 -0.51 4.01 3.81 2dcfA1 PHE 317 H 0.30 0.11 -0.29 -0.55 8.34 7.91 2dcfA1 PHE 317 HA 0.06 0.06 0.41 -0.75 4.62 4.39 2dcfA1 PHE 317 HB2 0.22 -0.11 0.03 -0.04 3.15 3.25 2dcfA1 PHE 317 HB3 0.21 0.13 0.03 -0.04 3.06 3.39 2dcfA1 PHE 317 HD2 0.07 0.00 -0.12 -0.04 7.28 7.20 2dcfA1 PHE 317 HE2 0.07 0.04 -0.03 -0.04 7.38 7.42 2dcfA1 PHE 317 HZ 0.01 -0.05 -0.38 -0.04 7.32 6.86 2dcfA1 THR 318 H 0.19 0.47 -0.12 -0.55 8.28 8.27 2dcfA1 THR 318 HA -0.02 0.32 0.05 -0.75 4.39 3.99 2dcfA1 THR 318 HB 0.05 0.04 -0.02 -0.04 4.32 4.35 2dcfA1 THR 318 HG23 0.17 0.05 -0.09 -0.04 1.22 1.31 2dcfA1 ASN 319 H -0.00 0.37 -0.43 -0.55 8.53 7.92 2dcfA1 ASN 319 HA -0.04 0.04 0.45 -0.75 4.76 4.46 2dcfA1 ASN 319 HB2 -0.04 0.09 0.06 -0.04 2.88 2.95 2dcfA1 ASN 319 HB3 -0.06 -0.07 -0.04 -0.04 2.79 2.59 2dcfA1 ASN 319 HD21 0.01 -0.10 -0.07 -0.04 7.03 6.82 2dcfA1 ASN 319 HD22 -0.00 -0.08 -0.06 -0.04 7.74 7.56 2dcfA1 THR 320 H -0.23 0.23 -0.35 -0.55 8.28 7.38 2dcfA1 THR 320 HA -0.33 0.11 0.72 -0.75 4.39 4.14 2dcfA1 THR 320 HB -0.83 0.10 0.09 -0.04 4.32 3.64 2dcfA1 THR 320 HG23 -1.10 -0.02 -0.09 -0.04 1.22 -0.03 2dcfA1 PHE 321 H -0.33 0.48 0.01 -0.55 8.34 7.95 2dcfA1 PHE 321 HA -0.14 0.14 0.84 -0.75 4.62 4.71 2dcfA1 PHE 321 HB2 -0.83 -0.03 0.16 -0.04 3.15 2.41 2dcfA1 PHE 321 HB3 -0.28 0.39 0.20 -0.04 3.06 3.33 2dcfA1 PHE 321 HD2 -0.72 0.04 -0.02 -0.04 7.28 6.54 2dcfA1 PHE 321 HE2 0.09 -0.04 -0.06 -0.04 7.38 7.32 2dcfA1 PHE 321 HZ 0.26 -0.03 -0.07 -0.04 7.32 7.44 2dcfA1 PRO 322 HA 0.01 0.11 0.46 -0.51 4.44 4.50 2dcfA1 PRO 322 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.23 2dcfA1 PRO 322 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2dcfA1 PRO 322 HG2 0.01 -0.02 0.05 -0.04 2.03 2.04 2dcfA1 PRO 322 HG3 -0.01 0.01 0.03 -0.04 2.03 2.03 2dcfA1 PRO 322 HD2 0.01 0.08 0.15 -0.04 3.68 3.87 2dcfA1 PRO 322 HD3 -0.07 0.22 -0.26 -0.04 3.65 3.50 2dcfA1 ASP 323 H 0.01 0.11 -0.28 -0.55 8.40 7.69 2dcfA1 ASP 323 HA -0.06 0.16 0.81 -0.75 4.63 4.78 2dcfA1 ASP 323 HB2 -0.01 0.17 0.11 -0.04 2.71 2.94 2dcfA1 ASP 323 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.85 2dcfA1 GLY 324 H -0.02 0.39 -0.39 -0.55 8.43 7.86 2dcfA1 GLY 324 HA2 -0.03 0.04 0.09 -0.51 4.01 3.60 2dcfA1 GLY 324 HA3 0.13 -0.04 0.29 -0.51 4.01 3.89 2dcfA1 SER 325 H 0.24 0.69 0.37 -0.55 8.46 9.21 2dcfA1 SER 325 HA -0.00 0.08 0.55 -0.75 4.49 4.36 2dcfA1 SER 325 HB2 0.04 -0.17 -0.13 -0.04 3.95 3.65 2dcfA1 SER 325 HB3 -0.00 0.22 -0.40 -0.04 3.93 3.71 2dcfA1 TYR 326 H -0.03 0.29 0.16 -0.55 8.29 8.15 2dcfA1 TYR 326 HA -0.26 0.24 0.97 -0.75 4.56 4.76 2dcfA1 TYR 326 HB2 -1.02 -0.04 -0.16 -0.04 3.06 1.80 2dcfA1 TYR 326 HB3 -0.49 0.03 0.05 -0.04 2.98 2.53 2dcfA1 TYR 326 HD2 -1.15 -0.02 -0.25 -0.04 7.15 5.69 2dcfA1 TYR 326 HE2 -0.56 0.06 -0.16 -0.04 6.85 6.15 2dcfA1 THR 327 H -0.39 0.61 0.23 -0.55 8.28 8.18 2dcfA1 THR 327 HA -0.01 0.04 0.45 -0.75 4.39 4.12 2dcfA1 THR 327 HB -0.07 -0.00 -0.22 -0.04 4.32 3.98 2dcfA1 THR 327 HG23 -0.17 0.06 -0.23 -0.04 1.22 0.84 2dcfA1 ARG 328 H -0.03 0.14 -0.14 -0.55 8.46 7.88 2dcfA1 ARG 328 HA 0.06 -0.01 0.26 -0.75 4.34 3.89 2dcfA1 ARG 328 HB2 -0.22 0.14 -0.40 -0.04 1.90 1.38 2dcfA1 ARG 328 HB3 -0.02 0.03 0.09 -0.04 1.80 1.85 2dcfA1 ARG 328 HG2 -0.53 -0.01 -0.03 -0.04 1.67 1.05 2dcfA1 ARG 328 HG3 -0.28 -0.08 -0.09 -0.04 1.67 1.18 2dcfA1 ARG 328 HD2 -0.72 0.07 -0.24 -0.04 3.22 2.29 2dcfA1 ARG 328 HD3 -2.01 0.01 -0.07 -0.04 3.22 1.11 2dcfA1 GLN 329 H -0.08 0.22 -0.22 -0.55 8.47 7.84 2dcfA1 GLN 329 HA -0.02 -0.03 0.20 -0.75 4.36 3.75 2dcfA1 GLN 329 HB2 -0.01 0.22 0.07 -0.04 2.15 2.39 2dcfA1 GLN 329 HB3 -0.06 -0.13 -0.14 -0.04 2.02 1.64 2dcfA1 GLN 329 HG2 0.11 -0.07 -0.30 -0.04 2.40 2.09 2dcfA1 GLN 329 HG3 0.07 -0.04 -0.08 -0.04 2.39 2.31 2dcfA1 GLN 329 HE21 0.03 -0.07 -0.04 -0.04 6.97 6.84 2dcfA1 GLN 329 HE22 0.14 0.43 0.13 -0.04 7.69 8.36 2dcfA1 TRP 330 H -0.33 0.47 -0.32 -0.55 7.97 7.24 2dcfA1 TRP 330 HA -0.13 0.12 0.90 -0.75 4.62 4.76 2dcfA1 TRP 330 HB2 -0.24 0.12 0.01 -0.04 3.23 3.08 2dcfA1 TRP 330 HB3 -0.12 0.02 -0.10 -0.04 3.23 2.99 2dcfA1 TRP 330 HD1 -0.05 0.25 -0.16 -0.04 7.22 7.22 2dcfA1 TRP 330 HE1 0.14 0.02 -0.06 -0.04 10.20 10.26 2dcfA1 TRP 330 HE3 0.01 -0.03 -0.35 -0.04 7.59 7.19 2dcfA1 TRP 330 HZ2 0.09 0.02 -0.11 -0.04 7.44 7.41 2dcfA1 TRP 330 HZ3 0.05 0.09 -0.01 -0.04 7.13 7.22 2dcfA1 TRP 330 HH2 0.07 -0.03 -0.12 -0.04 7.19 7.07 2dcfA1 TRP 331 H 0.40 0.55 0.31 -0.55 7.97 8.68 2dcfA1 TRP 331 HA -0.13 0.11 0.94 -0.75 4.62 4.79 2dcfA1 TRP 331 HB2 0.07 0.10 0.19 -0.04 3.23 3.54 2dcfA1 TRP 331 HB3 -0.14 0.01 -0.00 -0.04 3.23 3.05 2dcfA1 TRP 331 HD1 0.09 0.05 0.09 -0.04 7.22 7.41 2dcfA1 TRP 331 HE1 0.23 0.00 -0.01 -0.04 10.20 10.38 2dcfA1 TRP 331 HE3 -1.89 0.12 -0.03 -0.04 7.59 5.75 2dcfA1 TRP 331 HZ2 -0.46 -0.05 -0.04 -0.04 7.44 6.85 2dcfA1 TRP 331 HZ3 -0.67 -0.04 -0.05 -0.04 7.13 6.33 2dcfA1 TRP 331 HH2 0.07 -0.08 -0.03 -0.04 7.19 7.11 2dcfA1 CYS 332 H 0.13 0.75 0.35 -0.55 8.50 9.18 2dcfA1 CYS 332 HA -0.02 0.18 1.04 -0.75 4.58 5.03 2dcfA1 CYS 332 HB2 0.00 -0.13 0.03 -0.04 2.97 2.83 2dcfA1 CYS 332 HB3 -0.05 0.13 -0.03 -0.04 2.97 2.98 2dcfA1 THR 333 H -0.19 0.67 0.26 -0.55 8.28 8.47 2dcfA1 THR 333 HA -0.49 0.05 0.30 -0.75 4.39 3.49 2dcfA1 THR 333 HB -0.80 -0.02 0.03 -0.04 4.32 3.49 2dcfA1 THR 333 HG23 -0.80 0.02 -0.11 -0.04 1.22 0.29 2dcfA1 GLY 334 H -0.10 0.18 -0.21 -0.55 8.43 7.75 2dcfA1 GLY 334 HA2 -0.04 0.10 0.23 -0.51 4.01 3.78 2dcfA1 GLY 334 HA3 -0.08 0.30 0.25 -0.51 4.01 3.97 2dcfA1 ASN 335 H -0.06 -0.07 -0.33 -0.55 8.53 7.51 2dcfA1 ASN 335 HA 0.06 0.24 0.55 -0.75 4.76 4.86 2dcfA1 ASN 335 HB2 0.13 -0.02 0.17 -0.04 2.88 3.12 2dcfA1 ASN 335 HB3 0.20 0.13 0.02 -0.04 2.79 3.10 2dcfA1 ASN 335 HD21 0.17 0.03 -0.01 -0.04 7.03 7.18 2dcfA1 ASN 335 HD22 0.30 0.12 0.00 -0.04 7.74 8.12 2dcfA1 GLU 336 H 0.06 0.17 0.15 -0.55 8.60 8.43 2dcfA1 GLU 336 HA 0.02 0.17 0.32 -0.75 4.29 4.04 2dcfA1 GLU 336 HB2 0.03 0.05 0.11 -0.04 2.09 2.23 2dcfA1 GLU 336 HB3 0.03 0.02 0.13 -0.04 1.99 2.14 2dcfA1 GLU 336 HG2 0.06 -0.13 0.08 -0.04 2.34 2.31 2dcfA1 GLU 336 HG3 0.05 0.05 -0.20 -0.04 2.34 2.20 2dcfA1 ARG 337 H 0.04 -0.07 -0.42 -0.55 8.46 7.45 2dcfA1 ARG 337 HA 0.02 0.24 0.72 -0.75 4.34 4.56 2dcfA1 ARG 337 HB2 0.05 -0.10 -0.02 -0.04 1.90 1.79 2dcfA1 ARG 337 HB3 0.04 0.01 0.06 -0.04 1.80 1.87 2dcfA1 ARG 337 HG2 0.06 0.09 -0.09 -0.04 1.67 1.69 2dcfA1 ARG 337 HG3 0.09 -0.09 -0.05 -0.04 1.67 1.57 2dcfA1 ARG 337 HD2 0.12 0.04 -0.04 -0.04 3.22 3.30 2dcfA1 ARG 337 HD3 0.20 -0.03 -0.03 -0.04 3.22 3.33 2dcfA1 GLY 338 H -0.03 0.40 -0.33 -0.55 8.43 7.92 2dcfA1 GLY 338 HA2 -0.08 0.07 0.25 -0.51 4.01 3.74 2dcfA1 GLY 338 HA3 -0.07 0.13 0.46 -0.51 4.01 4.01 2dcfA1 ASN 339 H -0.15 -0.15 -0.19 -0.55 8.53 7.50 2dcfA1 ASN 339 HA -0.42 0.31 0.49 -0.75 4.76 4.39 2dcfA1 ASN 339 HB2 -0.44 -0.17 0.07 -0.04 2.88 2.31 2dcfA1 ASN 339 HB3 -1.52 0.06 -0.01 -0.04 2.79 1.27 2dcfA1 ASN 339 HD21 0.14 -0.08 -0.00 -0.04 7.03 7.05 2dcfA1 ASN 339 HD22 -0.46 0.57 0.23 -0.04 7.74 8.04 2dcfA1 VAL 340 H -0.48 0.41 0.43 -0.55 8.24 8.05 2dcfA1 VAL 340 HA -0.16 0.11 0.95 -0.75 4.13 4.27 2dcfA1 VAL 340 HB -0.28 -0.05 0.10 -0.04 2.12 1.84 2dcfA1 VAL 340 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 2dcfA1 VAL 340 HG23 -0.20 0.04 -0.12 -0.04 0.95 0.64 2dcfA1 SER 341 H 0.23 0.73 0.37 -0.55 8.46 9.25 2dcfA1 SER 341 HA 0.36 0.31 1.10 -0.75 4.49 5.51 2dcfA1 SER 341 HB2 0.11 -0.05 -0.30 -0.04 3.95 3.68 2dcfA1 SER 341 HB3 0.28 -0.08 -0.08 -0.04 3.93 4.01 2dcfA1 GLY 342 H 0.29 0.54 0.39 -0.55 8.43 9.11 2dcfA1 GLY 342 HA2 -0.00 0.13 0.95 -0.51 4.01 4.58 2dcfA1 GLY 342 HA3 -0.18 0.02 0.48 -0.51 4.01 3.81 2dcfA1 ILE 343 H 0.24 0.27 0.11 -0.55 8.25 8.32 2dcfA1 ILE 343 HA 0.07 0.42 1.03 -0.75 4.18 4.94 2dcfA1 ILE 343 HB -0.19 -0.07 0.01 -0.04 1.89 1.60 2dcfA1 ILE 343 HG12 0.10 0.11 -0.18 -0.04 1.49 1.48 2dcfA1 ILE 343 HG13 0.10 -0.02 -0.63 -0.04 1.21 0.63 2dcfA1 ILE 343 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2dcfA1 ILE 343 HD13 -0.61 -0.02 -0.10 -0.04 0.88 0.12 2dcfA1 GLY 344 H -0.03 0.81 0.36 -0.55 8.43 9.02 2dcfA1 GLY 344 HA2 0.05 0.00 0.90 -0.51 4.01 4.45 2dcfA1 GLY 344 HA3 0.01 0.15 0.49 -0.51 4.01 4.15 2dcfA1 ILE 345 H -0.06 -0.00 0.23 -0.55 8.25 7.86 2dcfA1 ILE 345 HA -0.21 0.10 0.45 -0.75 4.18 3.76 2dcfA1 ILE 345 HB -0.34 0.02 0.17 -0.04 1.89 1.71 2dcfA1 ILE 345 HG12 -0.10 -0.14 0.18 -0.04 1.49 1.39 2dcfA1 ILE 345 HG13 0.11 0.11 -0.05 -0.04 1.21 1.34 2dcfA1 ILE 345 HG23 -0.46 -0.01 0.05 -0.04 0.93 0.47 2dcfA1 ILE 345 HD13 -0.32 0.01 0.01 -0.04 0.88 0.54 2dcfA1 HIS 346 H -0.48 0.58 0.38 -0.55 8.41 8.35 2dcfA1 HIS 346 HA -0.40 0.13 0.33 -0.75 4.63 3.94 2dcfA1 HIS 346 HB2 -0.27 0.23 0.11 -0.04 3.26 3.29 2dcfA1 HIS 346 HB3 -0.29 -0.02 0.13 -0.04 3.20 2.98 2dcfA1 HIS 346 HD2 -0.12 -0.07 -0.29 -0.04 6.97 6.45 2dcfA1 HIS 346 HE1 0.01 0.11 -0.21 -0.04 7.75 7.62 2dcfA1 GLY 347 H -1.26 0.11 -0.21 -0.55 8.43 6.53 2dcfA1 GLY 347 HA2 -1.34 -0.05 0.18 -0.51 4.01 2.29 2dcfA1 GLY 347 HA3 -1.62 0.13 0.39 -0.51 4.01 2.40 2dcfA1 GLN 348 H -0.36 0.46 0.12 -0.55 8.47 8.14 2dcfA1 GLN 348 HA -0.15 0.39 1.13 -0.75 4.36 4.98 2dcfA1 GLN 348 HB2 -0.04 -0.22 0.11 -0.04 2.15 1.95 2dcfA1 GLN 348 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2dcfA1 GLN 348 HG2 -0.13 0.06 -0.23 -0.04 2.40 2.06 2dcfA1 GLN 348 HG3 -0.00 -0.03 -0.29 -0.04 2.39 2.02 2dcfA1 GLN 348 HE21 -0.07 0.57 -0.07 -0.04 6.97 7.36 2dcfA1 GLN 348 HE22 -0.12 0.24 -0.13 -0.04 7.69 7.64 2dcfA1 ASN 349 H -0.01 0.75 0.40 -0.55 8.53 9.13 2dcfA1 ASN 349 HA 0.12 0.33 0.89 -0.75 4.76 5.34 2dcfA1 ASN 349 HB2 0.11 -0.04 0.10 -0.04 2.88 3.00 2dcfA1 ASN 349 HB3 0.29 -0.00 -0.04 -0.04 2.79 3.00 2dcfA1 ASN 349 HD21 0.28 -0.08 -0.08 -0.04 7.03 7.11 2dcfA1 ASN 349 HD22 0.41 0.05 -0.04 -0.04 7.74 8.12 2dcfA1 LEU 350 H 0.16 0.39 0.18 -0.55 8.37 8.55 2dcfA1 LEU 350 HA 0.19 0.20 0.77 -0.75 4.35 4.76 2dcfA1 LEU 350 HB2 0.12 0.01 0.08 -0.04 1.64 1.81 2dcfA1 LEU 350 HB3 0.10 -0.13 0.28 -0.04 1.64 1.86 2dcfA1 LEU 350 HG 0.42 -0.00 -0.14 -0.04 1.64 1.87 2dcfA1 LEU 350 HD13 0.19 0.00 -0.11 -0.04 0.93 0.97 2dcfA1 LEU 350 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.98 2dcfA1 TRP 351 H 0.35 0.75 0.20 -0.55 7.97 8.72 2dcfA1 TRP 351 HA 0.17 0.16 0.79 -0.75 4.62 4.98 2dcfA1 TRP 351 HB2 0.11 -0.06 -0.03 -0.04 3.23 3.21 2dcfA1 TRP 351 HB3 0.08 0.07 0.20 -0.04 3.23 3.54 2dcfA1 TRP 351 HD1 0.06 -0.09 -0.33 -0.04 7.22 6.82 2dcfA1 TRP 351 HE1 0.06 -0.01 -0.17 -0.04 10.20 10.04 2dcfA1 TRP 351 HE3 0.12 -0.01 -0.12 -0.04 7.59 7.54 2dcfA1 TRP 351 HZ2 0.08 -0.02 -0.14 -0.04 7.44 7.32 2dcfA1 TRP 351 HZ3 0.12 -0.02 -0.11 -0.04 7.13 7.08 2dcfA1 TRP 351 HH2 0.16 -0.01 -0.08 -0.04 7.19 7.22 2dcfA1 LEU 352 H -0.22 0.80 0.50 -0.55 8.37 8.91 2dcfA1 LEU 352 HA 0.03 0.17 0.99 -0.75 4.35 4.78 2dcfA1 LEU 352 HB2 -0.23 -0.04 0.23 -0.04 1.64 1.56 2dcfA1 LEU 352 HB3 -0.13 0.04 0.04 -0.04 1.64 1.55 2dcfA1 LEU 352 HG 0.04 0.04 -0.02 -0.04 1.64 1.67 2dcfA1 LEU 352 HD13 -0.45 0.00 -0.07 -0.04 0.93 0.38 2dcfA1 LEU 352 HD23 0.11 0.01 -0.19 -0.04 0.89 0.78 2dcfA1 ASP 353 H 0.04 0.79 0.23 -0.55 8.40 8.91 2dcfA1 ASP 353 HA -0.06 0.16 0.82 -0.75 4.63 4.80 2dcfA1 ASP 353 HB2 0.30 0.01 -0.10 -0.04 2.71 2.88 2dcfA1 ASP 353 HB3 0.13 -0.03 0.17 -0.04 2.70 2.93 2dcfA1 PRO 354 HA -0.03 0.05 0.44 -0.51 4.44 4.39 2dcfA1 PRO 354 HB2 -0.05 0.06 -0.01 -0.04 2.28 2.23 2dcfA1 PRO 354 HB3 -0.08 0.04 0.09 -0.04 2.02 2.03 2dcfA1 PRO 354 HG2 -0.08 0.14 0.07 -0.04 2.03 2.12 2dcfA1 PRO 354 HG3 -0.12 0.12 0.04 -0.04 2.03 2.03 2dcfA1 PRO 354 HD2 -0.13 0.15 -0.01 -0.04 3.68 3.66 2dcfA1 PRO 354 HD3 -0.14 0.07 -0.23 -0.04 3.65 3.31 2dcfA1 LEU 355 H -0.01 0.16 -0.25 -0.55 8.37 7.73 2dcfA1 LEU 355 HA -0.00 0.08 0.36 -0.75 4.35 4.04 2dcfA1 LEU 355 HB2 0.03 -0.07 0.05 -0.04 1.64 1.62 2dcfA1 LEU 355 HB3 0.02 0.02 -0.05 -0.04 1.64 1.60 2dcfA1 LEU 355 HG -0.00 0.13 0.09 -0.04 1.64 1.82 2dcfA1 LEU 355 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 2dcfA1 LEU 355 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 2dcfA1 THR 356 H 0.03 0.21 -0.22 -0.55 8.28 7.75 2dcfA1 THR 356 HA 0.02 0.19 0.76 -0.75 4.39 4.61 2dcfA1 THR 356 HB 0.04 0.05 0.09 -0.04 4.32 4.46 2dcfA1 THR 356 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.98 2dcfA1 ASP 357 H 0.01 0.34 -0.36 -0.55 8.40 7.84 2dcfA1 ASP 357 HA 0.00 0.04 0.33 -0.75 4.63 4.25 2dcfA1 ASP 357 HB2 0.01 0.03 -0.11 -0.04 2.71 2.60 2dcfA1 ASP 357 HB3 0.01 0.05 0.17 -0.04 2.70 2.89 2dcfA1 SER 358 H 0.04 0.37 -0.07 -0.55 8.46 8.24 2dcfA1 SER 358 HA 0.04 0.37 1.15 -0.75 4.49 5.29 2dcfA1 SER 358 HB2 0.08 -0.10 -0.04 -0.04 3.95 3.86 2dcfA1 SER 358 HB3 0.06 -0.01 -0.09 -0.04 3.93 3.85 2dcfA1 VAL 359 H 0.05 0.70 0.38 -0.55 8.24 8.82 2dcfA1 VAL 359 HA 0.13 0.23 1.00 -0.75 4.13 4.74 2dcfA1 VAL 359 HB 0.05 -0.05 0.13 -0.04 2.12 2.22 2dcfA1 VAL 359 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.90 2dcfA1 VAL 359 HG23 0.05 0.02 -0.29 -0.04 0.95 0.69 2dcfA1 ILE 360 H 0.26 0.74 0.31 -0.55 8.25 9.01 2dcfA1 ILE 360 HA -0.08 0.27 1.16 -0.75 4.18 4.79 2dcfA1 ILE 360 HB 0.14 -0.06 0.11 -0.04 1.89 2.03 2dcfA1 ILE 360 HG12 -0.00 0.02 -0.13 -0.04 1.49 1.34 2dcfA1 ILE 360 HG13 0.20 -0.03 -0.31 -0.04 1.21 1.03 2dcfA1 ILE 360 HG23 -0.14 -0.01 -0.22 -0.04 0.93 0.51 2dcfA1 ILE 360 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2dcfA1 VAL 361 H -0.15 0.72 0.33 -0.55 8.24 8.60 2dcfA1 VAL 361 HA 0.06 0.30 1.09 -0.75 4.13 4.82 2dcfA1 VAL 361 HB -0.04 -0.06 0.18 -0.04 2.12 2.16 2dcfA1 VAL 361 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 2dcfA1 VAL 361 HG23 0.07 0.02 -0.09 -0.04 0.95 0.90 2dcfA1 LYS 362 H 0.04 0.54 0.31 -0.55 8.42 8.76 2dcfA1 LYS 362 HA 0.08 0.24 0.98 -0.75 4.32 4.86 2dcfA1 LYS 362 HB2 0.18 -0.04 -0.06 -0.04 1.87 1.90 2dcfA1 LYS 362 HB3 0.05 -0.06 0.14 -0.04 1.79 1.88 2dcfA1 LYS 362 HG2 0.02 0.11 -0.16 -0.04 1.46 1.39 2dcfA1 LYS 362 HG3 0.15 0.01 0.06 -0.04 1.46 1.64 2dcfA1 LYS 362 HD2 0.09 -0.05 -0.07 -0.04 1.69 1.62 2dcfA1 LYS 362 HD3 0.07 -0.04 -0.06 -0.04 1.68 1.61 2dcfA1 LYS 362 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.77 2dcfA1 LYS 362 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2dcfA1 LEU 363 H -0.11 0.78 0.38 -0.55 8.37 8.87 2dcfA1 LEU 363 HA -0.29 0.14 1.00 -0.75 4.35 4.45 2dcfA1 LEU 363 HB2 -0.49 -0.09 0.17 -0.04 1.64 1.19 2dcfA1 LEU 363 HB3 -1.19 0.08 0.03 -0.04 1.64 0.52 2dcfA1 LEU 363 HG -0.10 -0.10 -0.33 -0.04 1.64 1.07 2dcfA1 LEU 363 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 2dcfA1 LEU 363 HD23 -0.07 0.05 -0.04 -0.04 0.89 0.79 2dcfA1 SER 364 H -0.27 0.25 0.09 -0.55 8.46 7.98 2dcfA1 SER 364 HA -0.08 0.01 1.08 -0.75 4.49 4.74 2dcfA1 SER 364 HB2 -0.44 0.08 0.17 -0.04 3.95 3.72 2dcfA1 SER 364 HB3 -0.02 0.19 0.04 -0.04 3.93 4.10 2dcfA1 SER 365 H 0.04 0.59 0.18 -0.55 8.46 8.74 2dcfA1 SER 365 HA -0.11 0.14 0.65 -0.75 4.49 4.41 2dcfA1 SER 365 HB2 -0.05 -0.03 0.15 -0.04 3.95 3.97 2dcfA1 SER 365 HB3 -0.05 0.00 0.06 -0.04 3.93 3.90 2dcfA1 TRP 366 H -0.28 0.47 0.05 -0.55 7.97 7.66 2dcfA1 TRP 366 HA -1.07 0.07 0.41 -0.75 4.62 3.27 2dcfA1 TRP 366 HB2 -0.49 0.09 -0.00 -0.04 3.23 2.79 2dcfA1 TRP 366 HB3 -1.61 -0.16 0.05 -0.04 3.23 1.47 2dcfA1 TRP 366 HD1 -0.42 0.18 -0.14 -0.04 7.22 6.80 2dcfA1 TRP 366 HE1 -0.13 0.08 -0.03 -0.04 10.20 10.08 2dcfA1 TRP 366 HE3 -0.26 0.25 -0.12 -0.04 7.59 7.42 2dcfA1 TRP 366 HZ2 -0.12 0.05 -0.13 -0.04 7.44 7.21 2dcfA1 TRP 366 HZ3 -0.34 -0.07 0.02 -0.04 7.13 6.71 2dcfA1 TRP 366 HH2 -0.97 -0.00 -0.11 -0.04 7.19 6.06 2dcfA1 PRO 367 HA -0.09 0.14 0.42 -0.51 4.44 4.40 2dcfA1 PRO 367 HB2 0.09 -0.07 0.03 -0.04 2.28 2.29 2dcfA1 PRO 367 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2dcfA1 PRO 367 HG2 -0.07 -0.00 0.09 -0.04 2.03 2.01 2dcfA1 PRO 367 HG3 -0.57 0.11 0.09 -0.04 2.03 1.62 2dcfA1 PRO 367 HD2 -0.90 -0.01 0.21 -0.04 3.68 2.93 2dcfA1 PRO 367 HD3 -2.02 0.21 0.22 -0.04 3.65 2.01 2dcfA1 ASP 368 H 0.05 0.06 -0.24 -0.55 8.40 7.72 2dcfA1 ASP 368 HA 0.16 0.26 0.75 -0.75 4.63 5.04 2dcfA1 ASP 368 HB2 0.53 -0.11 -0.08 -0.04 2.71 3.01 2dcfA1 ASP 368 HB3 0.23 -0.03 -0.04 -0.04 2.70 2.82 2dcfA1 PRO 369 HA -1.23 0.10 0.47 -0.51 4.44 3.26 2dcfA1 PRO 369 HB2 -0.06 -0.04 0.01 -0.04 2.28 2.15 2dcfA1 PRO 369 HB3 -0.23 0.11 0.07 -0.04 2.02 1.93 2dcfA1 PRO 369 HG2 0.17 -0.04 0.08 -0.04 2.03 2.20 2dcfA1 PRO 369 HG3 0.18 0.09 -0.01 -0.04 2.03 2.25 2dcfA1 PRO 369 HD2 0.12 0.06 0.17 -0.04 3.68 3.99 2dcfA1 PRO 369 HD3 0.11 0.30 0.15 -0.04 3.65 4.17 2dcfA1 ASP 370 H 0.21 0.15 -0.27 -0.55 8.40 7.94 2dcfA1 ASP 370 HA 0.48 0.11 0.74 -0.75 4.63 5.21 2dcfA1 ASP 370 HB2 0.26 0.09 -0.33 -0.04 2.71 2.69 2dcfA1 ASP 370 HB3 0.30 -0.05 0.02 -0.04 2.70 2.93 2dcfA1 THR 371 H 0.31 0.24 0.12 -0.55 8.28 8.40 2dcfA1 THR 371 HA 0.15 0.26 0.80 -0.75 4.39 4.85 2dcfA1 THR 371 HB -0.02 -0.00 0.14 -0.04 4.32 4.40 2dcfA1 THR 371 HG23 0.15 0.03 -0.18 -0.04 1.22 1.17 2dcfA1 GLU 372 H 0.05 0.24 0.14 -0.55 8.60 8.48 2dcfA1 GLU 372 HA 0.08 0.12 0.42 -0.75 4.29 4.15 2dcfA1 GLU 372 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.12 2dcfA1 GLU 372 HB3 -0.02 0.10 0.03 -0.04 1.99 2.07 2dcfA1 GLU 372 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 2dcfA1 GLU 372 HG3 0.03 -0.06 0.10 -0.04 2.34 2.38 2dcfA1 HIS 373 H -0.07 0.05 -0.18 -0.55 8.41 7.66 2dcfA1 HIS 373 HA -0.27 0.13 0.34 -0.75 4.63 4.08 2dcfA1 HIS 373 HB2 -0.38 0.04 0.08 -0.04 3.26 2.96 2dcfA1 HIS 373 HB3 -0.70 -0.10 0.07 -0.04 3.20 2.43 2dcfA1 HIS 373 HD2 -2.94 -0.03 -0.11 -0.04 6.97 3.84 2dcfA1 HIS 373 HE1 -0.31 0.04 -0.02 -0.04 7.75 7.41 2dcfA1 TRP 374 H -0.42 0.02 -0.19 -0.55 7.97 6.84 2dcfA1 TRP 374 HA -0.81 0.14 0.38 -0.75 4.62 3.58 2dcfA1 TRP 374 HB2 -1.48 -0.08 0.08 -0.04 3.23 1.71 2dcfA1 TRP 374 HB3 -3.53 0.09 -0.01 -0.04 3.23 -0.27 2dcfA1 TRP 374 HD1 -0.21 -0.11 -0.06 -0.04 7.22 6.80 2dcfA1 TRP 374 HE1 -0.07 -0.03 0.01 -0.04 10.20 10.06 2dcfA1 TRP 374 HE3 -0.63 -0.03 0.03 -0.04 7.59 6.92 2dcfA1 TRP 374 HZ2 -0.05 -0.00 0.04 -0.04 7.44 7.39 2dcfA1 TRP 374 HZ3 0.01 0.30 0.10 -0.04 7.13 7.50 2dcfA1 TRP 374 HH2 0.25 0.06 0.05 -0.04 7.19 7.52 2dcfA1 HIS 375 H -0.10 0.41 -0.12 -0.55 8.41 8.06 2dcfA1 HIS 375 HA 0.18 0.03 0.40 -0.75 4.63 4.49 2dcfA1 HIS 375 HB2 0.03 0.05 0.11 -0.04 3.26 3.41 2dcfA1 HIS 375 HB3 0.08 0.04 -0.04 -0.04 3.20 3.23 2dcfA1 HIS 375 HD2 0.18 -0.00 -0.16 -0.04 6.97 6.95 2dcfA1 HIS 375 HE1 0.10 0.03 -0.06 -0.04 7.75 7.78 2dcfA1 ARG 376 H -0.06 0.60 -0.17 -0.55 8.46 8.27 2dcfA1 ARG 376 HA -0.05 0.03 0.41 -0.75 4.34 3.98 2dcfA1 ARG 376 HB2 -0.09 0.01 0.10 -0.04 1.90 1.88 2dcfA1 ARG 376 HB3 -0.18 0.11 0.15 -0.04 1.80 1.83 2dcfA1 ARG 376 HG2 -0.11 -0.00 -0.24 -0.04 1.67 1.29 2dcfA1 ARG 376 HG3 -0.08 -0.01 0.01 -0.04 1.67 1.55 2dcfA1 ARG 376 HD2 -0.08 0.00 -0.04 -0.04 3.22 3.07 2dcfA1 ARG 376 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 2dcfA1 LEU 377 H -0.22 0.39 -0.15 -0.55 8.37 7.85 2dcfA1 LEU 377 HA -0.10 0.03 0.40 -0.75 4.35 3.92 2dcfA1 LEU 377 HB2 -0.13 0.08 0.15 -0.04 1.64 1.70 2dcfA1 LEU 377 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.51 2dcfA1 LEU 377 HG -0.44 0.07 0.07 -0.04 1.64 1.31 2dcfA1 LEU 377 HD13 -0.31 -0.01 -0.05 -0.04 0.93 0.51 2dcfA1 LEU 377 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.68 2dcfA1 GLN 378 H -0.00 0.62 -0.07 -0.55 8.47 8.47 2dcfA1 GLN 378 HA 0.06 0.05 0.34 -0.75 4.36 4.05 2dcfA1 GLN 378 HB2 0.42 0.05 0.07 -0.04 2.15 2.65 2dcfA1 GLN 378 HB3 0.29 -0.01 0.11 -0.04 2.02 2.36 2dcfA1 GLN 378 HG2 0.25 -0.03 -0.16 -0.04 2.40 2.42 2dcfA1 GLN 378 HG3 0.10 -0.07 -0.10 -0.04 2.39 2.28 2dcfA1 GLN 378 HE21 -0.04 0.45 -0.12 -0.04 6.97 7.22 2dcfA1 GLN 378 HE22 0.06 -0.07 -0.25 -0.04 7.69 7.39 2dcfA1 ASN 379 H 0.08 0.73 -0.05 -0.55 8.53 8.74 2dcfA1 ASN 379 HA -0.06 -0.02 0.42 -0.75 4.76 4.35 2dcfA1 ASN 379 HB2 0.06 0.19 0.13 -0.04 2.88 3.22 2dcfA1 ASN 379 HB3 0.13 -0.04 -0.02 -0.04 2.79 2.83 2dcfA1 ASN 379 HD21 0.36 -0.07 -0.05 -0.04 7.03 7.23 2dcfA1 ASN 379 HD22 0.11 0.03 -0.09 -0.04 7.74 7.75 2dcfA1 GLY 380 H -0.03 0.51 -0.31 -0.55 8.43 8.05 2dcfA1 GLY 380 HA2 -0.03 -0.00 0.45 -0.51 4.01 3.92 2dcfA1 GLY 380 HA3 -0.05 0.10 0.30 -0.51 4.01 3.85 2dcfA1 ILE 381 H -0.07 0.48 -0.23 -0.55 8.25 7.88 2dcfA1 ILE 381 HA -0.09 0.01 0.44 -0.75 4.18 3.79 2dcfA1 ILE 381 HB -0.09 0.17 0.13 -0.04 1.89 2.06 2dcfA1 ILE 381 HG12 -0.12 -0.09 -0.07 -0.04 1.49 1.17 2dcfA1 ILE 381 HG13 -0.08 0.16 0.03 -0.04 1.21 1.28 2dcfA1 ILE 381 HG23 -0.17 -0.02 -0.21 -0.04 0.93 0.49 2dcfA1 ILE 381 HD13 -0.09 -0.01 -0.19 -0.04 0.88 0.55 2dcfA1 LEU 382 H -0.23 0.56 -0.06 -0.55 8.37 8.09 2dcfA1 LEU 382 HA -0.37 0.01 0.30 -0.75 4.35 3.55 2dcfA1 LEU 382 HB2 -0.99 0.06 0.09 -0.04 1.64 0.76 2dcfA1 LEU 382 HB3 -2.25 -0.04 -0.04 -0.04 1.64 -0.73 2dcfA1 LEU 382 HG -0.26 0.18 0.02 -0.04 1.64 1.54 2dcfA1 LEU 382 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.49 2dcfA1 LEU 382 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.47 2dcfA1 LEU 383 H -0.18 0.62 -0.21 -0.55 8.37 8.05 2dcfA1 LEU 383 HA 0.15 0.00 0.45 -0.75 4.35 4.20 2dcfA1 LEU 383 HB2 0.03 0.13 0.14 -0.04 1.64 1.89 2dcfA1 LEU 383 HB3 0.10 -0.05 -0.00 -0.04 1.64 1.65 2dcfA1 LEU 383 HG 0.18 0.03 0.03 -0.04 1.64 1.84 2dcfA1 LEU 383 HD13 0.18 -0.00 -0.07 -0.04 0.93 1.00 2dcfA1 LEU 383 HD23 0.45 -0.03 -0.01 -0.04 0.89 1.26 2dcfA1 ASP 384 H -0.04 0.55 -0.17 -0.55 8.40 8.20 2dcfA1 ASP 384 HA 0.01 0.01 0.42 -0.75 4.63 4.33 2dcfA1 ASP 384 HB2 -0.04 0.10 0.18 -0.04 2.71 2.91 2dcfA1 ASP 384 HB3 -0.02 -0.05 -0.04 -0.04 2.70 2.56 2dcfA1 VAL 385 H -0.03 0.65 -0.18 -0.55 8.24 8.13 2dcfA1 VAL 385 HA 0.04 0.02 0.39 -0.75 4.13 3.83 2dcfA1 VAL 385 HB 0.02 0.09 0.04 -0.04 2.12 2.23 2dcfA1 VAL 385 HG13 0.14 -0.02 -0.20 -0.04 0.97 0.85 2dcfA1 VAL 385 HG23 0.09 0.03 -0.05 -0.04 0.95 0.98 2dcfA1 SER 386 H 0.05 0.51 -0.23 -0.55 8.46 8.24 2dcfA1 SER 386 HA 0.14 0.01 0.35 -0.75 4.49 4.24 2dcfA1 SER 386 HB2 0.22 0.10 0.16 -0.04 3.95 4.39 2dcfA1 SER 386 HB3 0.25 -0.09 -0.01 -0.04 3.93 4.04 2dcfA1 ARG 387 H 0.08 0.59 -0.16 -0.55 8.46 8.41 2dcfA1 ARG 387 HA 0.07 -0.00 0.37 -0.75 4.34 4.02 2dcfA1 ARG 387 HB2 0.04 0.11 0.13 -0.04 1.90 2.15 2dcfA1 ARG 387 HB3 0.04 -0.03 0.01 -0.04 1.80 1.78 2dcfA1 ARG 387 HG2 0.07 -0.06 0.02 -0.04 1.67 1.65 2dcfA1 ARG 387 HG3 0.09 0.13 0.06 -0.04 1.67 1.91 2dcfA1 ARG 387 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 2dcfA1 ARG 387 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.15 2dcfA1 ALA 388 H 0.04 0.43 -0.34 -0.55 8.40 7.99 2dcfA1 ALA 388 HA 0.03 0.02 0.40 -0.75 4.34 4.03 2dcfA1 ALA 388 HB3 0.03 0.00 0.08 -0.04 1.41 1.49 2dcfA1 LEU 389 H 0.06 0.39 -0.60 -0.55 8.37 7.67 2dcfA1 LEU 389 HA 0.04 0.04 0.60 -0.75 4.35 4.28 2dcfA1 LEU 389 HB2 0.07 0.17 0.07 -0.04 1.64 1.91 2dcfA1 LEU 389 HB3 0.05 -0.07 0.08 -0.04 1.64 1.66 2dcfA1 LEU 389 HG 0.06 0.24 -0.04 -0.04 1.64 1.86 2dcfA1 LEU 389 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.81 2dcfA1 LEU 389 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.78 2dcfA1 ASP 390 H 0.04 0.38 -0.30 -0.55 8.40 7.97 2dcfA1 ASP 390 HA 0.03 -0.04 0.44 -0.75 4.63 4.30 2dcfA1 ASP 390 HB2 0.03 0.18 0.11 -0.04 2.71 2.99 2dcfA1 ASP 390 HB3 0.03 0.05 0.00 -0.04 2.70 2.74 2dcfA1 ALA 391 H 0.02 0.05 0.16 -0.55 8.40 8.08 2dcfA1 ALA 391 HA 0.02 0.05 0.51 -0.75 4.34 4.16 2dcfA1 ALA 391 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2dcfA1 VAL 392 H 0.01 0.19 0.07 -0.55 8.24 7.96 2dcfA1 VAL 392 HA 0.01 0.22 0.59 -0.75 4.13 4.20 2dcfA1 VAL 392 HB 0.02 0.17 -0.19 -0.04 2.12 2.08 2dcfA1 VAL 392 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 2dcfA1 VAL 392 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93