============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 2 1.000 13.062 -28.347 77.065 -99.200 -91.000 PHE 7 1.000 5.445 -21.949 83.858 -99.200 -91.000 TYR 9 0.840 -4.144 -16.219 83.287 -99.200 -91.000 TYR 20 0.840 -2.064 -12.083 90.273 -99.200 -91.000 PHE 35 1.000 1.264 -17.533 83.964 -99.200 -91.000 HIS 38 0.900 15.629 -20.743 79.788 -99.200 -91.000 TRP 42 1.040 9.884 -13.012 84.771 -99.200 -91.000 TRP6 42 1.020 8.501 -13.682 86.572 -99.200 -91.000 PHE 50 1.000 -0.550 -3.396 82.242 -99.200 -91.000 TYR 71 0.840 -8.672 -7.432 63.883 -99.200 -91.000 TYR 72 0.840 -6.901 -0.051 66.153 -99.200 -91.000 TYR 76 0.840 -5.725 -11.275 71.301 -99.200 -91.000 TYR 86 0.840 0.060 -13.642 74.807 -99.200 -91.000 PHE 94 1.000 10.326 -17.321 74.097 -99.200 -91.000 TYR 98 0.840 16.473 -24.636 73.634 -99.200 -91.000 PHE 116 1.000 27.806 -2.042 83.643 -99.200 -91.000 TRP 117 1.040 23.449 -4.914 88.212 -99.200 -91.000 TRP6 117 1.020 23.494 -5.335 90.541 -99.200 -91.000 TYR 143 0.840 4.119 -3.994 95.055 -99.200 -91.000 PHE 162 1.000 2.464 -9.126 66.318 -99.200 -91.000 PHE 167 1.000 9.284 0.605 81.258 -99.200 -91.000 HIS 169 0.900 19.696 6.559 83.561 -99.200 -91.000 TYR 179 0.840 25.983 1.518 80.860 -99.200 -91.000 TYR 184 0.840 8.874 -4.546 79.976 -99.200 -91.000 PHE 187 1.000 4.476 -13.102 68.826 -99.200 -91.000 PHE 191 1.000 -5.369 -11.736 66.542 -99.200 -91.000 PHE 193 1.000 1.269 -9.244 60.357 -99.200 -91.000 PHE 195 1.000 3.944 -14.709 52.579 -99.200 -91.000 PHE 212 1.000 2.019 -19.744 49.448 -99.200 -91.000 HIS 222 0.900 11.826 -8.481 62.309 -99.200 -91.000 HIS 226 0.900 14.270 -5.154 65.735 -99.200 -91.000 HIS 229 0.900 20.211 -6.297 66.485 -99.200 -91.000 TYR 232 0.840 24.612 -9.420 74.532 -99.200 -91.000 PHE 242 1.000 22.467 2.386 55.685 -99.200 -91.000 TYR 249 0.840 14.748 12.336 42.060 -99.200 -91.000 TYR 250 0.840 19.808 13.924 47.982 -99.200 -91.000 PHE 259 1.000 23.457 0.012 60.011 -99.200 -91.000 PHE 265 1.000 13.990 -10.020 55.220 -99.200 -91.000 HIS 268 0.900 19.459 -12.113 47.731 -99.200 -91.000 PHE 272 1.000 19.134 -3.211 48.640 -99.200 -91.000 PHE 281 1.000 26.181 3.134 63.776 -99.200 -91.000 TYR 284 0.840 29.139 4.914 69.383 -99.200 -91.000 TYR 285 0.840 26.866 0.261 69.190 -99.200 -91.000 TYR 286 0.840 37.565 -2.774 70.608 -99.200 -91.000 PHE 289 1.000 30.147 -4.803 73.882 -99.200 -91.000 TYR 311 0.840 26.746 -13.657 91.341 -99.200 -91.000 PHE 316 1.000 26.935 -6.717 84.572 -99.200 -91.000 TYR 320 0.840 28.858 -6.035 78.426 -99.200 -91.000 PHE 330 1.000 36.631 -8.434 84.849 -99.200 -91.000 PHE 337 1.000 33.188 -6.044 69.760 -99.200 -91.000 TYR 341 0.840 29.025 -5.292 66.079 -99.200 -91.000 TYR 348 0.840 22.242 -14.795 67.327 -99.200 -91.000 PHE 353 1.000 16.070 -17.314 64.214 -99.200 -91.000 PHE 356 1.000 19.667 -22.879 61.133 -99.200 -91.000 PHE 357 1.000 11.948 -21.062 62.738 -99.200 -91.000 PHE 365 1.000 11.471 -4.644 56.917 -99.200 -91.000 PHE 368 1.000 4.309 -3.206 49.111 -99.200 -91.000 PHE 373 1.000 -5.547 -15.189 56.154 -99.200 -91.000 TYR 383 0.840 3.195 -23.398 64.507 -99.200 -91.000 TYR 386 0.840 11.844 -31.119 65.942 -99.200 -91.000 PHE 389 1.000 0.268 -22.102 60.742 -99.200 -91.000 PHE 400 1.000 7.779 -23.619 51.217 -99.200 -91.000 PHE 412 1.000 -3.049 -20.288 57.914 -99.200 -91.000 PHE 418 1.000 -3.504 -5.960 56.715 -99.200 -91.000 HIS 422 0.900 -0.902 0.726 50.643 -99.200 -91.000 HIS 423 0.900 0.140 1.092 53.688 -99.200 -91.000 HIS 424 0.900 6.909 -2.958 55.654 -99.200 -91.000 HIS 425 0.900 2.631 -3.895 61.072 -99.200 -91.000 HIS 426 0.900 8.198 -0.556 58.643 -99.200 -91.000 HIS 427 0.900 9.202 -3.888 64.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtfA1 PRO 2 HA -0.09 -0.05 0.05 -0.51 4.44 3.84 1xtfA1 PRO 2 HB2 -0.71 0.07 -0.01 -0.04 2.28 1.59 1xtfA1 PRO 2 HB3 -0.41 -0.06 0.06 -0.04 2.02 1.57 1xtfA1 PRO 2 HG2 -1.13 0.01 -0.06 -0.04 2.03 0.81 1xtfA1 PRO 2 HG3 -0.27 -0.03 -0.05 -0.04 2.03 1.63 1xtfA1 PRO 2 HD2 -1.01 -0.03 -0.10 -0.04 3.68 2.49 1xtfA1 PRO 2 HD3 -0.36 0.01 -0.07 -0.04 3.65 3.18 1xtfA1 PHE 3 H -1.24 0.06 0.02 -0.55 8.34 6.63 1xtfA1 PHE 3 HA -0.23 -0.01 0.32 -0.75 4.62 3.95 1xtfA1 PHE 3 HB2 -0.87 0.01 0.08 -0.04 3.15 2.33 1xtfA1 PHE 3 HB3 -0.28 -0.02 0.03 -0.04 3.06 2.74 1xtfA1 PHE 3 HD2 0.07 -0.03 -0.22 -0.04 7.28 7.05 1xtfA1 PHE 3 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.29 1xtfA1 PHE 3 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.25 1xtfA1 VAL 4 H -0.55 0.11 0.14 -0.55 8.24 7.39 1xtfA1 VAL 4 HA -0.04 0.33 0.86 -0.75 4.13 4.52 1xtfA1 VAL 4 HB -0.18 -0.09 0.18 -0.04 2.12 1.99 1xtfA1 VAL 4 HG13 0.08 0.03 0.05 -0.04 0.97 1.09 1xtfA1 VAL 4 HG23 -0.13 0.03 0.04 -0.04 0.95 0.84 1xtfA1 ASN 5 H 0.03 0.22 0.09 -0.55 8.53 8.32 1xtfA1 ASN 5 HA 0.15 0.07 0.41 -0.75 4.76 4.64 1xtfA1 ASN 5 HB2 0.01 -0.00 0.10 -0.04 2.88 2.95 1xtfA1 ASN 5 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.77 1xtfA1 ASN 5 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 1xtfA1 ASN 5 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1xtfA1 LYS 6 H -0.12 0.12 -0.08 -0.55 8.42 7.79 1xtfA1 LYS 6 HA -0.15 0.21 1.00 -0.75 4.32 4.63 1xtfA1 LYS 6 HB2 -0.38 0.03 -0.05 -0.04 1.87 1.43 1xtfA1 LYS 6 HB3 -0.21 -0.01 -0.07 -0.04 1.79 1.46 1xtfA1 LYS 6 HG2 -0.27 -0.03 0.01 -0.04 1.46 1.13 1xtfA1 LYS 6 HG3 -1.24 0.01 -0.15 -0.04 1.46 0.05 1xtfA1 LYS 6 HD2 -0.50 0.03 -0.08 -0.04 1.69 1.10 1xtfA1 LYS 6 HD3 -0.58 0.01 -0.12 -0.04 1.68 0.95 1xtfA1 LYS 6 HE2 -0.17 0.00 -0.05 -0.04 2.99 2.73 1xtfA1 LYS 6 HE3 -0.12 -0.00 -0.04 -0.04 2.99 2.78 1xtfA1 GLN 7 H -0.18 0.13 0.10 -0.55 8.47 7.98 1xtfA1 GLN 7 HA -0.08 0.12 0.61 -0.75 4.36 4.25 1xtfA1 GLN 7 HB2 -0.07 -0.04 0.11 -0.04 2.15 2.10 1xtfA1 GLN 7 HB3 -0.04 0.03 0.02 -0.04 2.02 1.99 1xtfA1 GLN 7 HG2 -0.08 -0.03 0.10 -0.04 2.40 2.35 1xtfA1 GLN 7 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.32 1xtfA1 GLN 7 HE21 -0.05 0.03 -0.03 -0.04 6.97 6.88 1xtfA1 GLN 7 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 1xtfA1 PHE 8 H 0.13 0.20 0.14 -0.55 8.34 8.26 1xtfA1 PHE 8 HA 0.02 0.12 0.65 -0.75 4.62 4.65 1xtfA1 PHE 8 HB2 -0.10 -0.01 0.03 -0.04 3.15 3.03 1xtfA1 PHE 8 HB3 -0.05 0.02 -0.14 -0.04 3.06 2.85 1xtfA1 PHE 8 HD2 0.08 0.01 -0.04 -0.04 7.28 7.30 1xtfA1 PHE 8 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.20 1xtfA1 PHE 8 HZ -0.11 0.10 -0.01 -0.04 7.32 7.26 1xtfA1 ASN 9 H 0.18 0.26 0.17 -0.55 8.53 8.60 1xtfA1 ASN 9 HA 0.05 0.19 0.84 -0.75 4.76 5.08 1xtfA1 ASN 9 HB2 0.08 -0.06 0.11 -0.04 2.88 2.97 1xtfA1 ASN 9 HB3 0.07 -0.07 0.07 -0.04 2.79 2.83 1xtfA1 ASN 9 HD21 0.01 0.05 -0.10 -0.04 7.03 6.94 1xtfA1 ASN 9 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 1xtfA1 TYR 10 H 0.13 0.16 0.12 -0.55 8.29 8.15 1xtfA1 TYR 10 HA 0.03 0.14 0.28 -0.75 4.56 4.26 1xtfA1 TYR 10 HB2 -0.06 -0.01 0.01 -0.04 3.06 2.95 1xtfA1 TYR 10 HB3 0.04 -0.03 0.06 -0.04 2.98 3.01 1xtfA1 TYR 10 HD2 0.04 -0.02 -0.10 -0.04 7.15 7.04 1xtfA1 TYR 10 HE2 0.18 0.04 -0.01 -0.04 6.85 7.03 1xtfA1 LYS 11 H 0.14 -0.09 -0.45 -0.55 8.42 7.47 1xtfA1 LYS 11 HA 0.06 0.10 0.42 -0.75 4.32 4.14 1xtfA1 LYS 11 HB2 0.08 -0.04 -0.04 -0.04 1.87 1.83 1xtfA1 LYS 11 HB3 0.07 0.03 -0.05 -0.04 1.79 1.79 1xtfA1 LYS 11 HG2 0.14 -0.09 -0.03 -0.04 1.46 1.44 1xtfA1 LYS 11 HG3 0.08 0.01 -0.03 -0.04 1.46 1.49 1xtfA1 LYS 11 HD2 0.10 0.05 -0.01 -0.04 1.69 1.78 1xtfA1 LYS 11 HD3 0.18 0.02 -0.09 -0.04 1.68 1.75 1xtfA1 LYS 11 HE2 0.11 -0.05 -0.07 -0.04 2.99 2.95 1xtfA1 LYS 11 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 1xtfA1 ASP 12 H 0.11 0.04 -0.17 -0.55 8.40 7.83 1xtfA1 ASP 12 HA 0.06 -0.01 0.35 -0.75 4.63 4.27 1xtfA1 ASP 12 HB2 0.22 0.08 0.03 -0.04 2.71 3.00 1xtfA1 ASP 12 HB3 0.10 0.07 0.03 -0.04 2.70 2.86 1xtfA1 PRO 13 HA 0.02 0.09 0.59 -0.51 4.44 4.63 1xtfA1 PRO 13 HB2 0.02 0.10 0.03 -0.04 2.28 2.39 1xtfA1 PRO 13 HB3 0.02 -0.01 0.12 -0.04 2.02 2.12 1xtfA1 PRO 13 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1xtfA1 PRO 13 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 1xtfA1 PRO 13 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 1xtfA1 PRO 13 HD3 0.03 0.10 0.17 -0.04 3.65 3.90 1xtfA1 VAL 14 H 0.04 0.07 0.15 -0.55 8.24 7.95 1xtfA1 VAL 14 HA -0.03 0.13 0.37 -0.75 4.13 3.85 1xtfA1 VAL 14 HB 0.07 -0.01 0.15 -0.04 2.12 2.29 1xtfA1 VAL 14 HG13 0.06 0.02 0.03 -0.04 0.97 1.04 1xtfA1 VAL 14 HG23 0.13 0.00 -0.05 -0.04 0.95 1.00 1xtfA1 ASN 15 H 0.01 0.49 0.40 -0.55 8.53 8.88 1xtfA1 ASN 15 HA 0.02 0.21 0.81 -0.75 4.76 5.05 1xtfA1 ASN 15 HB2 0.02 -0.01 0.21 -0.04 2.88 3.06 1xtfA1 ASN 15 HB3 0.02 0.15 -0.05 -0.04 2.79 2.87 1xtfA1 ASN 15 HD21 0.06 -0.05 -0.04 -0.04 7.03 6.96 1xtfA1 ASN 15 HD22 0.03 0.12 -0.02 -0.04 7.74 7.82 1xtfA1 GLY 16 H 0.04 0.21 0.18 -0.55 8.43 8.31 1xtfA1 GLY 16 HA2 0.07 0.07 0.30 -0.51 4.01 3.95 1xtfA1 GLY 16 HA3 0.05 0.07 0.30 -0.51 4.01 3.92 1xtfA1 VAL 17 H 0.05 -0.05 -0.99 -0.55 8.24 6.69 1xtfA1 VAL 17 HA 0.08 0.22 0.78 -0.75 4.13 4.46 1xtfA1 VAL 17 HB 0.02 -0.25 0.17 -0.04 2.12 2.01 1xtfA1 VAL 17 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1xtfA1 VAL 17 HG23 0.02 0.14 0.03 -0.04 0.95 1.10 1xtfA1 ASP 18 H 0.01 0.11 0.06 -0.55 8.40 8.03 1xtfA1 ASP 18 HA -0.36 0.28 0.93 -0.75 4.63 4.73 1xtfA1 ASP 18 HB2 -0.03 0.20 0.25 -0.04 2.71 3.09 1xtfA1 ASP 18 HB3 -0.09 0.02 0.01 -0.04 2.70 2.60 1xtfA1 ILE 19 H 0.01 -0.00 -0.22 -0.55 8.25 7.49 1xtfA1 ILE 19 HA -0.32 0.38 0.84 -0.75 4.18 4.33 1xtfA1 ILE 19 HB -0.01 -0.13 0.12 -0.04 1.89 1.82 1xtfA1 ILE 19 HG12 0.17 0.10 -0.02 -0.04 1.49 1.70 1xtfA1 ILE 19 HG13 0.27 -0.16 -0.50 -0.04 1.21 0.77 1xtfA1 ILE 19 HG23 -0.36 0.03 -0.27 -0.04 0.93 0.28 1xtfA1 ILE 19 HD13 0.28 0.03 -0.13 -0.04 0.88 1.02 1xtfA1 ALA 20 H -0.17 0.72 0.26 -0.55 8.40 8.66 1xtfA1 ALA 20 HA -0.04 0.03 0.69 -0.75 4.34 4.26 1xtfA1 ALA 20 HB3 0.10 0.02 -0.17 -0.04 1.41 1.31 1xtfA1 TYR 21 H 0.15 0.20 0.21 -0.55 8.29 8.30 1xtfA1 TYR 21 HA -0.05 0.29 0.70 -0.75 4.56 4.74 1xtfA1 TYR 21 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.11 1xtfA1 TYR 21 HB3 -0.01 0.03 -0.07 -0.04 2.98 2.89 1xtfA1 TYR 21 HD2 -0.03 -0.02 -0.24 -0.04 7.15 6.82 1xtfA1 TYR 21 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 1xtfA1 ILE 22 H -0.01 0.52 0.35 -0.55 8.25 8.56 1xtfA1 ILE 22 HA -0.01 0.31 1.05 -0.75 4.18 4.77 1xtfA1 ILE 22 HB -0.23 0.01 -0.15 -0.04 1.89 1.48 1xtfA1 ILE 22 HG12 -0.13 0.12 -0.11 -0.04 1.49 1.33 1xtfA1 ILE 22 HG13 -0.14 -0.06 -0.57 -0.04 1.21 0.40 1xtfA1 ILE 22 HG23 -0.32 0.00 -0.47 -0.04 0.93 0.11 1xtfA1 ILE 22 HD13 -0.23 -0.00 -0.29 -0.04 0.88 0.32 1xtfA1 LYS 23 H -0.14 0.48 0.24 -0.55 8.42 8.45 1xtfA1 LYS 23 HA -0.18 0.14 0.73 -0.75 4.32 4.25 1xtfA1 LYS 23 HB2 -0.34 -0.05 0.02 -0.04 1.87 1.46 1xtfA1 LYS 23 HB3 -0.23 0.06 -0.10 -0.04 1.79 1.47 1xtfA1 LYS 23 HG2 -0.09 0.07 -0.27 -0.04 1.46 1.13 1xtfA1 LYS 23 HG3 -0.01 -0.07 -0.32 -0.04 1.46 1.02 1xtfA1 LYS 23 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 1xtfA1 LYS 23 HD3 -0.67 -0.07 -0.10 -0.04 1.68 0.81 1xtfA1 LYS 23 HE2 -0.22 -0.06 -0.09 -0.04 2.99 2.59 1xtfA1 LYS 23 HE3 -0.10 0.36 -0.11 -0.04 2.99 3.09 1xtfA1 ILE 24 H -0.18 0.14 0.01 -0.55 8.25 7.68 1xtfA1 ILE 24 HA -0.04 0.19 0.59 -0.75 4.18 4.16 1xtfA1 ILE 24 HB -0.01 -0.07 -0.02 -0.04 1.89 1.75 1xtfA1 ILE 24 HG12 0.25 0.09 -0.15 -0.04 1.49 1.64 1xtfA1 ILE 24 HG13 -0.05 -0.08 -0.19 -0.04 1.21 0.85 1xtfA1 ILE 24 HG23 0.08 0.02 -0.30 -0.04 0.93 0.69 1xtfA1 ILE 24 HD13 0.19 -0.01 -0.14 -0.04 0.88 0.89 1xtfA1 PRO 25 HA -0.24 -0.02 0.35 -0.51 4.44 4.03 1xtfA1 PRO 25 HB2 -0.27 -0.07 -0.01 -0.04 2.28 1.89 1xtfA1 PRO 25 HB3 -0.18 -0.02 0.01 -0.04 2.02 1.79 1xtfA1 PRO 25 HG2 -0.31 -0.03 0.20 -0.04 2.03 1.85 1xtfA1 PRO 25 HG3 -0.08 0.54 0.25 -0.04 2.03 2.70 1xtfA1 PRO 25 HD2 0.01 0.02 0.19 -0.04 3.68 3.85 1xtfA1 PRO 25 HD3 -0.09 0.08 0.39 -0.04 3.65 3.99 1xtfA1 ASN 26 H -0.23 0.13 0.18 -0.55 8.53 8.06 1xtfA1 ASN 26 HA -0.54 0.20 0.92 -0.75 4.76 4.58 1xtfA1 ASN 26 HB2 -0.11 0.05 -0.08 -0.04 2.88 2.70 1xtfA1 ASN 26 HB3 -0.21 -0.03 -0.51 -0.04 2.79 2.01 1xtfA1 ASN 26 HD21 0.10 -0.14 -0.14 -0.04 7.03 6.80 1xtfA1 ASN 26 HD22 0.22 0.04 -0.18 -0.04 7.74 7.79 1xtfA1 ALA 27 H -0.07 0.12 0.08 -0.55 8.40 7.98 1xtfA1 ALA 27 HA -0.05 0.13 0.73 -0.75 4.34 4.40 1xtfA1 ALA 27 HB3 0.01 0.01 -0.05 -0.04 1.41 1.33 1xtfA1 GLY 28 H 0.01 0.09 0.12 -0.55 8.43 8.11 1xtfA1 GLY 28 HA2 -0.01 0.16 0.53 -0.51 4.01 4.18 1xtfA1 GLY 28 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 1xtfA1 GLN 29 H 0.00 0.14 0.06 -0.55 8.47 8.12 1xtfA1 GLN 29 HA -0.03 0.20 0.73 -0.75 4.36 4.51 1xtfA1 GLN 29 HB2 0.01 -0.03 0.19 -0.04 2.15 2.27 1xtfA1 GLN 29 HB3 0.00 0.06 0.14 -0.04 2.02 2.17 1xtfA1 GLN 29 HG2 -0.02 0.06 -0.05 -0.04 2.40 2.36 1xtfA1 GLN 29 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.25 1xtfA1 GLN 29 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 1xtfA1 GLN 29 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1xtfA1 MET 30 H -0.02 0.17 -0.37 -0.55 8.47 7.70 1xtfA1 MET 30 HA 0.06 0.01 0.34 -0.75 4.52 4.17 1xtfA1 MET 30 HB2 0.07 0.05 0.07 -0.04 2.15 2.29 1xtfA1 MET 30 HB3 0.04 -0.06 0.04 -0.04 2.03 2.01 1xtfA1 MET 30 HG2 -0.12 -0.04 -0.10 -0.04 2.63 2.33 1xtfA1 MET 30 HG3 -0.17 0.17 -0.59 -0.04 2.56 1.93 1xtfA1 MET 30 HE3 -0.72 0.04 -0.07 -0.04 2.10 1.30 1xtfA1 GLN 31 H 0.05 0.08 0.18 -0.55 8.47 8.24 1xtfA1 GLN 31 HA 0.02 0.16 0.75 -0.75 4.36 4.53 1xtfA1 GLN 31 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 1xtfA1 GLN 31 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 1xtfA1 GLN 31 HG2 0.10 -0.09 0.16 -0.04 2.40 2.53 1xtfA1 GLN 31 HG3 0.08 0.11 0.05 -0.04 2.39 2.59 1xtfA1 GLN 31 HE21 0.06 -0.03 0.03 -0.04 6.97 7.00 1xtfA1 GLN 31 HE22 0.09 -0.01 0.05 -0.04 7.69 7.77 1xtfA1 PRO 32 HA -0.03 0.28 0.37 -0.51 4.44 4.55 1xtfA1 PRO 32 HB2 0.23 -0.08 -0.07 -0.04 2.28 2.32 1xtfA1 PRO 32 HB3 0.12 0.01 -0.10 -0.04 2.02 2.02 1xtfA1 PRO 32 HG2 0.01 -0.00 -0.05 -0.04 2.03 1.94 1xtfA1 PRO 32 HG3 0.02 0.03 -0.00 -0.04 2.03 2.03 1xtfA1 PRO 32 HD2 0.02 0.04 0.17 -0.04 3.68 3.88 1xtfA1 PRO 32 HD3 0.05 0.17 0.18 -0.04 3.65 4.01 1xtfA1 VAL 33 H 0.03 0.41 0.38 -0.55 8.24 8.50 1xtfA1 VAL 33 HA 0.18 0.11 0.74 -0.75 4.13 4.41 1xtfA1 VAL 33 HB 0.08 0.01 0.02 -0.04 2.12 2.19 1xtfA1 VAL 33 HG13 0.02 0.04 -0.14 -0.04 0.97 0.84 1xtfA1 VAL 33 HG23 -0.12 0.00 -0.12 -0.04 0.95 0.68 1xtfA1 LYS 34 H -0.05 0.13 0.13 -0.55 8.42 8.07 1xtfA1 LYS 34 HA -0.83 0.15 0.55 -0.75 4.32 3.43 1xtfA1 LYS 34 HB2 -0.68 -0.05 0.08 -0.04 1.87 1.18 1xtfA1 LYS 34 HB3 -0.07 -0.01 0.11 -0.04 1.79 1.78 1xtfA1 LYS 34 HG2 -0.76 0.02 -0.17 -0.04 1.46 0.50 1xtfA1 LYS 34 HG3 -0.82 -0.04 -0.07 -0.04 1.46 0.49 1xtfA1 LYS 34 HD2 -0.36 -0.09 -0.03 -0.04 1.69 1.17 1xtfA1 LYS 34 HD3 -0.72 -0.00 0.01 -0.04 1.68 0.92 1xtfA1 LYS 34 HE2 -0.31 -0.02 -0.08 -0.04 2.99 2.54 1xtfA1 LYS 34 HE3 -0.34 -0.15 -0.14 -0.04 2.99 2.32 1xtfA1 ALA 35 H -0.38 0.77 0.46 -0.55 8.40 8.71 1xtfA1 ALA 35 HA 0.17 0.26 1.03 -0.75 4.34 5.05 1xtfA1 ALA 35 HB3 0.15 -0.02 -0.16 -0.04 1.41 1.34 1xtfA1 PHE 36 H 0.40 0.61 0.32 -0.55 8.34 9.12 1xtfA1 PHE 36 HA -0.26 0.28 1.09 -0.75 4.62 4.97 1xtfA1 PHE 36 HB2 -0.39 -0.05 0.12 -0.04 3.15 2.80 1xtfA1 PHE 36 HB3 -1.06 0.05 -0.01 -0.04 3.06 2.00 1xtfA1 PHE 36 HD2 -0.05 0.10 -0.02 -0.04 7.28 7.27 1xtfA1 PHE 36 HE2 0.06 0.11 -0.16 -0.04 7.38 7.35 1xtfA1 PHE 36 HZ -0.52 0.11 -0.03 -0.04 7.32 6.84 1xtfA1 LYS 37 H -0.71 0.70 0.21 -0.55 8.42 8.06 1xtfA1 LYS 37 HA -1.17 0.20 0.79 -0.75 4.32 3.39 1xtfA1 LYS 37 HB2 -3.12 0.01 0.00 -0.04 1.87 -1.28 1xtfA1 LYS 37 HB3 -0.86 -0.11 0.27 -0.04 1.79 1.05 1xtfA1 LYS 37 HG2 -0.50 -0.08 -0.20 -0.04 1.46 0.64 1xtfA1 LYS 37 HG3 -1.00 0.13 -0.07 -0.04 1.46 0.48 1xtfA1 LYS 37 HD2 -0.26 0.03 -0.06 -0.04 1.69 1.36 1xtfA1 LYS 37 HD3 -0.35 0.05 -0.07 -0.04 1.68 1.27 1xtfA1 LYS 37 HE2 -0.17 -0.04 -0.14 -0.04 2.99 2.60 1xtfA1 LYS 37 HE3 -0.10 -0.16 -0.01 -0.04 2.99 2.67 1xtfA1 ILE 38 H -0.39 0.38 0.27 -0.55 8.25 7.96 1xtfA1 ILE 38 HA -0.05 0.08 0.64 -0.75 4.18 4.10 1xtfA1 ILE 38 HB -0.13 -0.03 0.11 -0.04 1.89 1.80 1xtfA1 ILE 38 HG12 -0.32 0.05 -0.06 -0.04 1.49 1.12 1xtfA1 ILE 38 HG13 -0.33 0.09 -0.28 -0.04 1.21 0.65 1xtfA1 ILE 38 HG23 -0.33 0.01 -0.07 -0.04 0.93 0.50 1xtfA1 ILE 38 HD13 -0.69 -0.01 -0.12 -0.04 0.88 0.02 1xtfA1 HIS 39 H -0.24 0.35 -0.09 -0.55 8.41 7.89 1xtfA1 HIS 39 HA -0.11 -0.00 0.50 -0.75 4.63 4.26 1xtfA1 HIS 39 HB2 -0.22 0.22 -0.41 -0.04 3.26 2.81 1xtfA1 HIS 39 HB3 -0.21 -0.01 -0.16 -0.04 3.20 2.78 1xtfA1 HIS 39 HD2 -0.06 0.25 -0.07 -0.04 6.97 7.04 1xtfA1 HIS 39 HE1 -0.05 -0.07 0.00 -0.04 7.75 7.59 1xtfA1 ASN 40 H -0.52 0.12 0.10 -0.55 8.53 7.68 1xtfA1 ASN 40 HA -0.08 -0.02 0.39 -0.75 4.76 4.30 1xtfA1 ASN 40 HB2 -0.15 -0.03 0.14 -0.04 2.88 2.80 1xtfA1 ASN 40 HB3 0.03 0.05 0.10 -0.04 2.79 2.94 1xtfA1 ASN 40 HD21 0.02 0.00 -0.03 -0.04 7.03 6.99 1xtfA1 ASN 40 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1xtfA1 LYS 41 H 0.05 0.09 0.20 -0.55 8.42 8.21 1xtfA1 LYS 41 HA 0.19 0.04 0.46 -0.75 4.32 4.25 1xtfA1 LYS 41 HB2 0.08 0.33 -0.07 -0.04 1.87 2.18 1xtfA1 LYS 41 HB3 0.10 -0.18 0.22 -0.04 1.79 1.89 1xtfA1 LYS 41 HG2 0.07 -0.13 -0.22 -0.04 1.46 1.13 1xtfA1 LYS 41 HG3 0.06 0.21 -0.05 -0.04 1.46 1.64 1xtfA1 LYS 41 HD2 0.12 -0.11 -0.02 -0.04 1.69 1.65 1xtfA1 LYS 41 HD3 0.13 0.00 0.07 -0.04 1.68 1.84 1xtfA1 LYS 41 HE2 0.07 0.07 -0.08 -0.04 2.99 3.01 1xtfA1 LYS 41 HE3 0.12 -0.04 -0.10 -0.04 2.99 2.93 1xtfA1 ILE 42 H -0.05 0.62 -0.40 -0.55 8.25 7.87 1xtfA1 ILE 42 HA 0.10 0.26 1.14 -0.75 4.18 4.93 1xtfA1 ILE 42 HB -0.13 -0.03 -0.02 -0.04 1.89 1.66 1xtfA1 ILE 42 HG12 0.02 -0.00 -0.18 -0.04 1.49 1.29 1xtfA1 ILE 42 HG13 0.02 0.16 -0.31 -0.04 1.21 1.04 1xtfA1 ILE 42 HG23 -0.23 -0.03 -0.23 -0.04 0.93 0.40 1xtfA1 ILE 42 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 1xtfA1 TRP 43 H 0.26 0.77 0.36 -0.55 7.97 8.81 1xtfA1 TRP 43 HA -0.07 0.23 1.19 -0.75 4.62 5.21 1xtfA1 TRP 43 HB2 -0.05 0.03 -0.00 -0.04 3.23 3.17 1xtfA1 TRP 43 HB3 -0.02 -0.04 -0.13 -0.04 3.23 2.99 1xtfA1 TRP 43 HD1 -0.03 0.06 -0.37 -0.04 7.22 6.83 1xtfA1 TRP 43 HE1 -0.01 0.02 -0.17 -0.04 10.20 9.99 1xtfA1 TRP 43 HE3 -0.08 -0.05 -0.48 -0.04 7.59 6.94 1xtfA1 TRP 43 HZ2 -0.02 0.03 -0.10 -0.04 7.44 7.31 1xtfA1 TRP 43 HZ3 -0.15 -0.01 -0.43 -0.04 7.13 6.50 1xtfA1 TRP 43 HH2 -0.05 0.09 -0.26 -0.04 7.19 6.93 1xtfA1 VAL 44 H 0.20 0.58 0.34 -0.55 8.24 8.80 1xtfA1 VAL 44 HA 0.21 0.21 1.07 -0.75 4.13 4.86 1xtfA1 VAL 44 HB 0.09 -0.03 0.20 -0.04 2.12 2.34 1xtfA1 VAL 44 HG13 0.24 -0.00 -0.15 -0.04 0.97 1.02 1xtfA1 VAL 44 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 1xtfA1 ILE 45 H 0.25 0.82 0.27 -0.55 8.25 9.05 1xtfA1 ILE 45 HA 0.26 0.25 0.93 -0.75 4.18 4.87 1xtfA1 ILE 45 HB 0.20 -0.03 0.17 -0.04 1.89 2.19 1xtfA1 ILE 45 HG12 0.14 0.04 -0.23 -0.04 1.49 1.40 1xtfA1 ILE 45 HG13 0.18 -0.05 -0.30 -0.04 1.21 1.00 1xtfA1 ILE 45 HG23 0.16 0.00 -0.17 -0.04 0.93 0.88 1xtfA1 ILE 45 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.74 1xtfA1 PRO 46 HA -0.48 0.10 0.62 -0.51 4.44 4.17 1xtfA1 PRO 46 HB2 -0.07 -0.09 0.27 -0.04 2.28 2.34 1xtfA1 PRO 46 HB3 0.35 -0.03 0.09 -0.04 2.02 2.39 1xtfA1 PRO 46 HG2 0.35 0.01 0.12 -0.04 2.03 2.47 1xtfA1 PRO 46 HG3 0.26 -0.01 0.04 -0.04 2.03 2.27 1xtfA1 PRO 46 HD2 0.46 0.35 0.23 -0.04 3.68 4.67 1xtfA1 PRO 46 HD3 0.37 0.13 -0.11 -0.04 3.65 4.00 1xtfA1 GLU 47 H -0.10 0.57 0.23 -0.55 8.60 8.76 1xtfA1 GLU 47 HA -0.08 0.18 0.75 -0.75 4.29 4.39 1xtfA1 GLU 47 HB2 0.23 -0.02 -0.13 -0.04 2.09 2.13 1xtfA1 GLU 47 HB3 0.20 0.05 0.06 -0.04 1.99 2.26 1xtfA1 GLU 47 HG2 0.14 -0.04 -0.61 -0.04 2.34 1.79 1xtfA1 GLU 47 HG3 0.19 -0.03 -0.12 -0.04 2.34 2.34 1xtfA1 ARG 48 H -0.05 0.14 0.14 -0.55 8.46 8.15 1xtfA1 ARG 48 HA -0.04 0.16 0.44 -0.75 4.34 4.15 1xtfA1 ARG 48 HB2 -0.07 -0.10 0.03 -0.04 1.90 1.72 1xtfA1 ARG 48 HB3 -0.04 0.09 -0.09 -0.04 1.80 1.71 1xtfA1 ARG 48 HG2 -0.12 -0.03 -0.01 -0.04 1.67 1.47 1xtfA1 ARG 48 HG3 -0.03 0.03 -0.06 -0.04 1.67 1.56 1xtfA1 ARG 48 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.07 1xtfA1 ARG 48 HD3 -0.02 -0.03 -0.18 -0.04 3.22 2.94 1xtfA1 ASP 49 H -0.01 0.49 -0.27 -0.55 8.40 8.06 1xtfA1 ASP 49 HA -0.20 0.04 0.67 -0.75 4.63 4.39 1xtfA1 ASP 49 HB2 0.10 0.17 -0.01 -0.04 2.71 2.92 1xtfA1 ASP 49 HB3 0.04 -0.00 0.06 -0.04 2.70 2.75 1xtfA1 THR 50 H -1.11 0.29 0.14 -0.55 8.28 7.05 1xtfA1 THR 50 HA -0.19 0.47 0.84 -0.75 4.39 4.75 1xtfA1 THR 50 HB -0.19 0.09 0.10 -0.04 4.32 4.28 1xtfA1 THR 50 HG23 -0.15 -0.01 -0.41 -0.04 1.22 0.61 1xtfA1 PHE 51 H -0.27 -0.04 -0.13 -0.55 8.34 7.35 1xtfA1 PHE 51 HA 0.03 0.23 0.88 -0.75 4.62 5.01 1xtfA1 PHE 51 HB2 0.06 0.01 -0.07 -0.04 3.15 3.12 1xtfA1 PHE 51 HB3 0.04 -0.00 -0.04 -0.04 3.06 3.02 1xtfA1 PHE 51 HD2 0.06 0.02 -0.10 -0.04 7.28 7.21 1xtfA1 PHE 51 HE2 0.05 0.02 -0.06 -0.04 7.38 7.35 1xtfA1 PHE 51 HZ 0.05 0.02 -0.02 -0.04 7.32 7.33 1xtfA1 THR 52 H 0.11 0.04 -0.05 -0.55 8.28 7.83 1xtfA1 THR 52 HA 0.14 0.12 0.28 -0.75 4.39 4.18 1xtfA1 THR 52 HB -0.03 -0.00 -0.03 -0.04 4.32 4.22 1xtfA1 THR 52 HG23 -0.37 0.01 -0.15 -0.04 1.22 0.66 1xtfA1 ASN 53 H 0.02 0.13 -0.61 -0.55 8.53 7.53 1xtfA1 ASN 53 HA 0.03 0.26 0.79 -0.75 4.76 5.09 1xtfA1 ASN 53 HB2 -0.02 0.07 -0.27 -0.04 2.88 2.63 1xtfA1 ASN 53 HB3 0.00 0.01 -0.06 -0.04 2.79 2.70 1xtfA1 ASN 53 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1xtfA1 ASN 53 HD22 0.00 0.04 -0.11 -0.04 7.74 7.63 1xtfA1 PRO 54 HA 0.03 0.13 0.37 -0.51 4.44 4.45 1xtfA1 PRO 54 HB2 0.02 0.03 -0.00 -0.04 2.28 2.28 1xtfA1 PRO 54 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1xtfA1 PRO 54 HG2 0.02 -0.00 0.01 -0.04 2.03 2.02 1xtfA1 PRO 54 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 1xtfA1 PRO 54 HD2 0.04 0.12 0.18 -0.04 3.68 3.98 1xtfA1 PRO 54 HD3 0.07 0.23 0.04 -0.04 3.65 3.95 1xtfA1 GLU 55 H 0.02 0.12 -0.38 -0.55 8.60 7.81 1xtfA1 GLU 55 HA 0.01 0.13 0.54 -0.75 4.29 4.21 1xtfA1 GLU 55 HB2 0.01 0.01 -0.04 -0.04 2.09 2.03 1xtfA1 GLU 55 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 1xtfA1 GLU 55 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1xtfA1 GLU 55 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1xtfA1 GLU 56 H 0.00 0.39 -0.75 -0.55 8.60 7.70 1xtfA1 GLU 56 HA -0.00 0.12 0.70 -0.75 4.29 4.36 1xtfA1 GLU 56 HB2 -0.01 0.02 0.07 -0.04 2.09 2.14 1xtfA1 GLU 56 HB3 -0.01 -0.00 0.20 -0.04 1.99 2.14 1xtfA1 GLU 56 HG2 0.01 0.13 -0.08 -0.04 2.34 2.37 1xtfA1 GLU 56 HG3 0.01 -0.15 -0.54 -0.04 2.34 1.62 1xtfA1 GLY 57 H -0.00 0.16 -0.09 -0.55 8.43 7.95 1xtfA1 GLY 57 HA2 -0.03 0.30 0.58 -0.51 4.01 4.34 1xtfA1 GLY 57 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1xtfA1 ASP 58 H -0.02 0.10 -0.22 -0.55 8.40 7.72 1xtfA1 ASP 58 HA -0.03 0.25 0.80 -0.75 4.63 4.90 1xtfA1 ASP 58 HB2 -0.01 -0.11 0.13 -0.04 2.71 2.68 1xtfA1 ASP 58 HB3 -0.01 0.09 -0.10 -0.04 2.70 2.64 1xtfA1 LEU 59 H -0.00 0.15 0.08 -0.55 8.37 8.05 1xtfA1 LEU 59 HA 0.03 0.19 0.75 -0.75 4.35 4.57 1xtfA1 LEU 59 HB2 0.02 -0.02 0.10 -0.04 1.64 1.69 1xtfA1 LEU 59 HB3 0.04 0.01 0.12 -0.04 1.64 1.76 1xtfA1 LEU 59 HG -0.02 -0.09 -0.21 -0.04 1.64 1.28 1xtfA1 LEU 59 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.87 1xtfA1 LEU 59 HD23 -0.01 0.07 -0.38 -0.04 0.89 0.52 1xtfA1 ASN 60 H 0.00 0.03 -0.29 -0.55 8.53 7.73 1xtfA1 ASN 60 HA -0.02 0.08 0.47 -0.75 4.76 4.54 1xtfA1 ASN 60 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.84 1xtfA1 ASN 60 HB3 -0.04 0.10 -0.06 -0.04 2.79 2.76 1xtfA1 ASN 60 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1xtfA1 ASN 60 HD22 -0.02 0.08 0.00 -0.04 7.74 7.76 1xtfA1 PRO 61 HA -0.40 0.09 0.44 -0.51 4.44 4.06 1xtfA1 PRO 61 HB2 -0.60 0.11 -0.04 -0.04 2.28 1.71 1xtfA1 PRO 61 HB3 -0.24 -0.05 0.05 -0.04 2.02 1.74 1xtfA1 PRO 61 HG2 -0.16 0.04 0.04 -0.04 2.03 1.90 1xtfA1 PRO 61 HG3 -0.10 -0.04 0.05 -0.04 2.03 1.90 1xtfA1 PRO 61 HD2 -0.06 0.01 0.22 -0.04 3.68 3.81 1xtfA1 PRO 61 HD3 -0.03 0.21 0.31 -0.04 3.65 4.11 1xtfA1 PRO 62 HA -0.13 0.08 0.40 -0.51 4.44 4.28 1xtfA1 PRO 62 HB2 -0.10 0.06 -0.07 -0.04 2.28 2.13 1xtfA1 PRO 62 HB3 -0.09 0.00 0.04 -0.04 2.02 1.94 1xtfA1 PRO 62 HG2 -0.30 0.04 -0.16 -0.04 2.03 1.57 1xtfA1 PRO 62 HG3 -0.10 0.02 -0.05 -0.04 2.03 1.86 1xtfA1 PRO 62 HD2 -1.42 0.02 0.10 -0.04 3.68 2.34 1xtfA1 PRO 62 HD3 -0.25 0.14 0.12 -0.04 3.65 3.62 1xtfA1 PRO 63 HA -0.08 0.08 0.42 -0.51 4.44 4.35 1xtfA1 PRO 63 HB2 -0.05 -0.08 0.01 -0.04 2.28 2.12 1xtfA1 PRO 63 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1xtfA1 PRO 63 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1xtfA1 PRO 63 HG3 -0.05 0.08 0.07 -0.04 2.03 2.08 1xtfA1 PRO 63 HD2 -0.06 0.09 0.15 -0.04 3.68 3.82 1xtfA1 PRO 63 HD3 -0.07 0.16 0.16 -0.04 3.65 3.87 1xtfA1 GLU 64 H -0.06 0.12 0.16 -0.55 8.60 8.27 1xtfA1 GLU 64 HA -0.06 0.16 0.32 -0.75 4.29 3.95 1xtfA1 GLU 64 HB2 -0.03 -0.07 0.13 -0.04 2.09 2.08 1xtfA1 GLU 64 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 1xtfA1 GLU 64 HG2 -0.05 0.07 0.06 -0.04 2.34 2.37 1xtfA1 GLU 64 HG3 -0.05 -0.04 0.10 -0.04 2.34 2.32 1xtfA1 ALA 65 H -0.03 0.03 -0.16 -0.55 8.40 7.70 1xtfA1 ALA 65 HA -0.01 0.11 0.37 -0.75 4.34 4.06 1xtfA1 ALA 65 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1xtfA1 LYS 66 H -0.04 0.22 -0.62 -0.55 8.42 7.43 1xtfA1 LYS 66 HA -0.02 0.16 0.66 -0.75 4.32 4.37 1xtfA1 LYS 66 HB2 -0.04 -0.05 -0.00 -0.04 1.87 1.73 1xtfA1 LYS 66 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 1xtfA1 LYS 66 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.36 1xtfA1 LYS 66 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1xtfA1 LYS 66 HD2 -0.02 0.09 -0.27 -0.04 1.69 1.45 1xtfA1 LYS 66 HD3 -0.02 -0.08 -0.13 -0.04 1.68 1.40 1xtfA1 LYS 66 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1xtfA1 LYS 66 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1xtfA1 GLN 67 H -0.03 0.34 -0.34 -0.55 8.47 7.90 1xtfA1 GLN 67 HA 0.01 -0.01 0.54 -0.75 4.36 4.14 1xtfA1 GLN 67 HB2 0.01 0.08 0.03 -0.04 2.15 2.24 1xtfA1 GLN 67 HB3 0.11 -0.01 -0.10 -0.04 2.02 1.98 1xtfA1 GLN 67 HG2 -0.25 -0.08 -0.17 -0.04 2.40 1.86 1xtfA1 GLN 67 HG3 -0.12 0.24 -0.25 -0.04 2.39 2.22 1xtfA1 GLN 67 HE21 -0.23 -0.13 -0.10 -0.04 6.97 6.46 1xtfA1 GLN 67 HE22 -0.33 0.72 -0.21 -0.04 7.69 7.83 1xtfA1 VAL 68 H 0.04 0.04 0.08 -0.55 8.24 7.85 1xtfA1 VAL 68 HA -0.04 0.09 0.34 -0.75 4.13 3.77 1xtfA1 VAL 68 HB -0.03 -0.03 -0.07 -0.04 2.12 1.94 1xtfA1 VAL 68 HG13 -0.19 -0.08 -0.11 -0.04 0.97 0.55 1xtfA1 VAL 68 HG23 -0.05 0.01 0.04 -0.04 0.95 0.90 1xtfA1 PRO 69 HA 0.10 0.08 0.40 -0.51 4.44 4.50 1xtfA1 PRO 69 HB2 0.40 0.01 0.06 -0.04 2.28 2.70 1xtfA1 PRO 69 HB3 0.26 0.02 0.07 -0.04 2.02 2.33 1xtfA1 PRO 69 HG2 0.50 -0.02 0.07 -0.04 2.03 2.54 1xtfA1 PRO 69 HG3 0.16 0.07 0.09 -0.04 2.03 2.31 1xtfA1 PRO 69 HD2 -0.18 0.05 0.18 -0.04 3.68 3.69 1xtfA1 PRO 69 HD3 -0.00 0.18 0.20 -0.04 3.65 3.98 1xtfA1 VAL 70 H -0.18 0.11 -0.24 -0.55 8.24 7.37 1xtfA1 VAL 70 HA -1.04 0.15 0.68 -0.75 4.13 3.17 1xtfA1 VAL 70 HB -0.32 0.02 0.21 -0.04 2.12 1.99 1xtfA1 VAL 70 HG13 -0.78 -0.03 -0.08 -0.04 0.97 0.04 1xtfA1 VAL 70 HG23 -0.36 -0.01 -0.12 -0.04 0.95 0.42 1xtfA1 SER 71 H -0.08 0.54 0.00 -0.55 8.46 8.37 1xtfA1 SER 71 HA -0.21 0.01 0.45 -0.75 4.49 3.98 1xtfA1 SER 71 HB2 -0.14 -0.12 -0.02 -0.04 3.95 3.63 1xtfA1 SER 71 HB3 -0.04 0.02 -0.27 -0.04 3.93 3.60 1xtfA1 TYR 72 H -0.34 0.12 0.09 -0.55 8.29 7.60 1xtfA1 TYR 72 HA -0.07 0.20 0.66 -0.75 4.56 4.59 1xtfA1 TYR 72 HB2 -0.16 0.09 -0.20 -0.04 3.06 2.74 1xtfA1 TYR 72 HB3 -0.38 -0.14 -0.00 -0.04 2.98 2.42 1xtfA1 TYR 72 HD2 -0.26 0.00 -0.09 -0.04 7.15 6.75 1xtfA1 TYR 72 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.74 1xtfA1 TYR 73 H -0.41 0.25 0.15 -0.55 8.29 7.73 1xtfA1 TYR 73 HA -0.20 0.30 1.09 -0.75 4.56 5.00 1xtfA1 TYR 73 HB2 -0.19 0.00 0.06 -0.04 3.06 2.89 1xtfA1 TYR 73 HB3 -0.13 0.02 0.02 -0.04 2.98 2.85 1xtfA1 TYR 73 HD2 -0.09 0.06 -0.19 -0.04 7.15 6.89 1xtfA1 TYR 73 HE2 -0.04 0.01 -0.19 -0.04 6.85 6.59 1xtfA1 ASP 74 H -0.01 0.36 -0.02 -0.55 8.40 8.17 1xtfA1 ASP 74 HA -0.03 0.06 0.50 -0.75 4.63 4.41 1xtfA1 ASP 74 HB2 -0.10 0.23 0.06 -0.04 2.71 2.86 1xtfA1 ASP 74 HB3 0.08 0.01 0.04 -0.04 2.70 2.79 1xtfA1 SER 75 H 0.03 0.20 0.14 -0.55 8.46 8.27 1xtfA1 SER 75 HA 0.05 0.15 0.42 -0.75 4.49 4.36 1xtfA1 SER 75 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 1xtfA1 SER 75 HB3 0.02 0.13 0.12 -0.04 3.93 4.17 1xtfA1 THR 76 H 0.07 -0.08 -0.59 -0.55 8.28 7.13 1xtfA1 THR 76 HA 0.04 0.17 0.55 -0.75 4.39 4.40 1xtfA1 THR 76 HB 0.08 -0.02 -0.00 -0.04 4.32 4.34 1xtfA1 THR 76 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 1xtfA1 TYR 77 H 0.23 0.36 -0.12 -0.55 8.29 8.21 1xtfA1 TYR 77 HA 0.10 -0.08 0.42 -0.75 4.56 4.25 1xtfA1 TYR 77 HB2 0.25 -0.04 0.08 -0.04 3.06 3.31 1xtfA1 TYR 77 HB3 0.12 0.17 0.09 -0.04 2.98 3.32 1xtfA1 TYR 77 HD2 0.14 0.02 -0.04 -0.04 7.15 7.23 1xtfA1 TYR 77 HE2 0.14 0.03 -0.02 -0.04 6.85 6.95 1xtfA1 LEU 78 H -0.35 0.03 0.18 -0.55 8.37 7.68 1xtfA1 LEU 78 HA -0.39 -0.13 0.32 -0.75 4.35 3.40 1xtfA1 LEU 78 HB2 -0.88 0.11 -0.50 -0.04 1.64 0.32 1xtfA1 LEU 78 HB3 -0.38 0.03 0.18 -0.04 1.64 1.42 1xtfA1 LEU 78 HG -0.90 -0.04 -0.08 -0.04 1.64 0.57 1xtfA1 LEU 78 HD13 -0.62 0.01 -0.19 -0.04 0.93 0.09 1xtfA1 LEU 78 HD23 -0.32 -0.01 -0.16 -0.04 0.89 0.37 1xtfA1 SER 79 H -0.09 0.11 -0.03 -0.55 8.46 7.91 1xtfA1 SER 79 HA -0.07 0.29 1.04 -0.75 4.49 5.01 1xtfA1 SER 79 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1xtfA1 SER 79 HB3 -0.02 0.16 -0.06 -0.04 3.93 3.97 1xtfA1 THR 80 H -0.07 -0.03 0.10 -0.55 8.28 7.73 1xtfA1 THR 80 HA -0.02 0.34 1.02 -0.75 4.39 4.98 1xtfA1 THR 80 HB -0.00 -0.00 0.14 -0.04 4.32 4.41 1xtfA1 THR 80 HG23 0.00 0.05 -0.04 -0.04 1.22 1.20 1xtfA1 ASP 81 H 0.00 0.25 0.17 -0.55 8.40 8.27 1xtfA1 ASP 81 HA -0.26 0.15 0.34 -0.75 4.63 4.11 1xtfA1 ASP 81 HB2 0.07 -0.02 0.10 -0.04 2.71 2.82 1xtfA1 ASP 81 HB3 0.19 0.02 0.01 -0.04 2.70 2.88 1xtfA1 ASN 82 H -0.01 0.08 -0.24 -0.55 8.53 7.81 1xtfA1 ASN 82 HA 0.00 0.11 0.46 -0.75 4.76 4.58 1xtfA1 ASN 82 HB2 -0.00 -0.03 0.05 -0.04 2.88 2.86 1xtfA1 ASN 82 HB3 0.01 0.07 0.01 -0.04 2.79 2.84 1xtfA1 ASN 82 HD21 0.03 0.07 0.01 -0.04 7.03 7.10 1xtfA1 ASN 82 HD22 0.02 -0.06 0.04 -0.04 7.74 7.70 1xtfA1 GLU 83 H -0.06 0.13 -0.19 -0.55 8.60 7.94 1xtfA1 GLU 83 HA -0.01 0.12 0.53 -0.75 4.29 4.17 1xtfA1 GLU 83 HB2 -0.12 0.10 0.20 -0.04 2.09 2.22 1xtfA1 GLU 83 HB3 -0.11 0.02 0.09 -0.04 1.99 1.95 1xtfA1 GLU 83 HG2 0.03 0.10 0.08 -0.04 2.34 2.51 1xtfA1 GLU 83 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.33 1xtfA1 LYS 84 H -0.22 0.53 -0.04 -0.55 8.42 8.14 1xtfA1 LYS 84 HA -0.17 0.06 0.40 -0.75 4.32 3.85 1xtfA1 LYS 84 HB2 -0.96 -0.01 0.13 -0.04 1.87 0.98 1xtfA1 LYS 84 HB3 -0.79 0.05 0.10 -0.04 1.79 1.11 1xtfA1 LYS 84 HG2 -0.30 0.21 0.06 -0.04 1.46 1.39 1xtfA1 LYS 84 HG3 -0.30 -0.01 -0.11 -0.04 1.46 1.00 1xtfA1 LYS 84 HD2 -0.46 -0.15 -0.15 -0.04 1.69 0.88 1xtfA1 LYS 84 HD3 -0.33 0.08 0.04 -0.04 1.68 1.43 1xtfA1 LYS 84 HE2 -0.11 0.15 0.09 -0.04 2.99 3.08 1xtfA1 LYS 84 HE3 -0.13 -0.13 -0.35 -0.04 2.99 2.34 1xtfA1 ASP 85 H -0.13 0.50 -0.25 -0.55 8.40 7.97 1xtfA1 ASP 85 HA 0.03 -0.00 0.46 -0.75 4.63 4.36 1xtfA1 ASP 85 HB2 0.09 0.03 0.17 -0.04 2.71 2.96 1xtfA1 ASP 85 HB3 0.02 0.15 0.12 -0.04 2.70 2.94 1xtfA1 ASN 86 H -0.01 0.37 -0.28 -0.55 8.53 8.06 1xtfA1 ASN 86 HA -0.01 0.04 0.61 -0.75 4.76 4.65 1xtfA1 ASN 86 HB2 0.00 0.05 0.16 -0.04 2.88 3.06 1xtfA1 ASN 86 HB3 0.02 0.08 0.20 -0.04 2.79 3.05 1xtfA1 ASN 86 HD21 -0.04 -0.07 0.03 -0.04 7.03 6.91 1xtfA1 ASN 86 HD22 0.00 0.04 -0.07 -0.04 7.74 7.68 1xtfA1 TYR 87 H 0.10 0.55 -0.09 -0.55 8.29 8.30 1xtfA1 TYR 87 HA 0.01 -0.02 0.42 -0.75 4.56 4.22 1xtfA1 TYR 87 HB2 -0.05 -0.01 0.08 -0.04 3.06 3.04 1xtfA1 TYR 87 HB3 -0.06 0.17 0.25 -0.04 2.98 3.30 1xtfA1 TYR 87 HD2 0.07 -0.03 -0.07 -0.04 7.15 7.08 1xtfA1 TYR 87 HE2 0.11 0.08 -0.04 -0.04 6.85 6.96 1xtfA1 LEU 88 H 0.10 0.66 -0.01 -0.55 8.37 8.57 1xtfA1 LEU 88 HA -0.02 0.03 0.35 -0.75 4.35 3.95 1xtfA1 LEU 88 HB2 -0.11 0.09 0.12 -0.04 1.64 1.70 1xtfA1 LEU 88 HB3 -0.11 0.04 0.12 -0.04 1.64 1.65 1xtfA1 LEU 88 HG -0.23 0.01 -0.19 -0.04 1.64 1.19 1xtfA1 LEU 88 HD13 -0.28 0.00 -0.01 -0.04 0.93 0.60 1xtfA1 LEU 88 HD23 -1.12 -0.02 -0.20 -0.04 0.89 -0.50 1xtfA1 LYS 89 H -0.04 0.43 -0.20 -0.55 8.42 8.06 1xtfA1 LYS 89 HA -0.03 0.04 0.44 -0.75 4.32 4.02 1xtfA1 LYS 89 HB2 -0.02 0.04 0.12 -0.04 1.87 1.96 1xtfA1 LYS 89 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1xtfA1 LYS 89 HG2 -0.01 0.02 0.08 -0.04 1.46 1.51 1xtfA1 LYS 89 HG3 -0.02 0.12 0.16 -0.04 1.46 1.68 1xtfA1 LYS 89 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1xtfA1 LYS 89 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1xtfA1 LYS 89 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1xtfA1 LYS 89 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1xtfA1 GLY 90 H -0.08 0.50 -0.35 -0.55 8.43 7.96 1xtfA1 GLY 90 HA2 -0.09 0.01 0.43 -0.51 4.01 3.84 1xtfA1 GLY 90 HA3 -0.12 0.04 0.32 -0.51 4.01 3.73 1xtfA1 VAL 91 H -0.19 0.72 -0.01 -0.55 8.24 8.21 1xtfA1 VAL 91 HA -0.02 -0.02 0.32 -0.75 4.13 3.66 1xtfA1 VAL 91 HB -0.07 0.10 0.09 -0.04 2.12 2.20 1xtfA1 VAL 91 HG13 0.21 -0.01 -0.16 -0.04 0.97 0.97 1xtfA1 VAL 91 HG23 -0.35 0.04 -0.05 -0.04 0.95 0.55 1xtfA1 THR 92 H -0.01 0.56 -0.17 -0.55 8.28 8.11 1xtfA1 THR 92 HA 0.08 0.05 0.39 -0.75 4.39 4.15 1xtfA1 THR 92 HB -0.01 0.05 0.16 -0.04 4.32 4.49 1xtfA1 THR 92 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.05 1xtfA1 LYS 93 H -0.00 0.56 -0.24 -0.55 8.42 8.18 1xtfA1 LYS 93 HA 0.02 -0.01 0.44 -0.75 4.32 4.02 1xtfA1 LYS 93 HB2 -0.00 0.13 0.14 -0.04 1.87 2.09 1xtfA1 LYS 93 HB3 -0.02 0.09 0.04 -0.04 1.79 1.87 1xtfA1 LYS 93 HG2 0.11 -0.09 -0.12 -0.04 1.46 1.31 1xtfA1 LYS 93 HG3 0.05 -0.09 0.05 -0.04 1.46 1.43 1xtfA1 LYS 93 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1xtfA1 LYS 93 HD3 0.08 0.04 -0.13 -0.04 1.68 1.63 1xtfA1 LYS 93 HE2 0.14 -0.19 -0.08 -0.04 2.99 2.81 1xtfA1 LYS 93 HE3 0.06 -0.16 0.05 -0.04 2.99 2.89 1xtfA1 LEU 94 H -0.01 0.46 -0.29 -0.55 8.37 7.98 1xtfA1 LEU 94 HA -0.02 -0.00 0.45 -0.75 4.35 4.02 1xtfA1 LEU 94 HB2 -0.16 0.14 0.07 -0.04 1.64 1.66 1xtfA1 LEU 94 HB3 -0.19 -0.10 -0.03 -0.04 1.64 1.28 1xtfA1 LEU 94 HG -0.09 0.23 -0.04 -0.04 1.64 1.70 1xtfA1 LEU 94 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.82 1xtfA1 LEU 94 HD23 -0.13 -0.03 -0.16 -0.04 0.89 0.53 1xtfA1 PHE 95 H 0.13 0.58 -0.15 -0.55 8.34 8.35 1xtfA1 PHE 95 HA -0.05 -0.02 0.34 -0.75 4.62 4.13 1xtfA1 PHE 95 HB2 -0.07 0.12 0.15 -0.04 3.15 3.31 1xtfA1 PHE 95 HB3 -0.07 0.09 -0.11 -0.04 3.06 2.93 1xtfA1 PHE 95 HD2 -0.09 0.05 -0.10 -0.04 7.28 7.10 1xtfA1 PHE 95 HE2 -0.09 -0.02 -0.11 -0.04 7.38 7.11 1xtfA1 PHE 95 HZ -0.08 -0.01 -0.13 -0.04 7.32 7.05 1xtfA1 GLU 96 H 0.11 0.50 -0.25 -0.55 8.60 8.41 1xtfA1 GLU 96 HA 0.17 -0.01 0.30 -0.75 4.29 3.99 1xtfA1 GLU 96 HB2 0.05 0.11 0.11 -0.04 2.09 2.32 1xtfA1 GLU 96 HB3 0.07 -0.07 0.01 -0.04 1.99 1.96 1xtfA1 GLU 96 HG2 -0.02 0.39 0.09 -0.04 2.34 2.76 1xtfA1 GLU 96 HG3 -0.08 -0.05 0.01 -0.04 2.34 2.17 1xtfA1 ARG 97 H 0.06 0.45 -0.27 -0.55 8.46 8.15 1xtfA1 ARG 97 HA 0.02 0.12 0.49 -0.75 4.34 4.20 1xtfA1 ARG 97 HB2 0.02 -0.01 0.14 -0.04 1.90 2.01 1xtfA1 ARG 97 HB3 -0.03 0.04 0.16 -0.04 1.80 1.92 1xtfA1 ARG 97 HG2 -0.37 -0.10 -0.16 -0.04 1.67 1.00 1xtfA1 ARG 97 HG3 -0.10 0.31 0.12 -0.04 1.67 1.96 1xtfA1 ARG 97 HD2 -0.24 0.09 0.00 -0.04 3.22 3.04 1xtfA1 ARG 97 HD3 0.01 -0.09 -0.04 -0.04 3.22 3.06 1xtfA1 ILE 98 H 0.07 0.63 -0.12 -0.55 8.25 8.27 1xtfA1 ILE 98 HA 0.40 -0.02 0.42 -0.75 4.18 4.22 1xtfA1 ILE 98 HB -0.02 0.14 0.15 -0.04 1.89 2.12 1xtfA1 ILE 98 HG12 -0.08 -0.07 0.01 -0.04 1.49 1.32 1xtfA1 ILE 98 HG13 0.02 -0.02 0.04 -0.04 1.21 1.20 1xtfA1 ILE 98 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.70 1xtfA1 ILE 98 HD13 -0.39 -0.01 -0.14 -0.04 0.88 0.30 1xtfA1 TYR 99 H 0.24 0.88 -0.07 -0.55 8.29 8.79 1xtfA1 TYR 99 HA 0.05 -0.05 0.08 -0.75 4.56 3.89 1xtfA1 TYR 99 HB2 0.11 0.05 -0.03 -0.04 3.06 3.14 1xtfA1 TYR 99 HB3 0.12 0.08 -0.01 -0.04 2.98 3.13 1xtfA1 TYR 99 HD2 0.15 0.07 -0.06 -0.04 7.15 7.27 1xtfA1 TYR 99 HE2 0.06 0.04 0.01 -0.04 6.85 6.92 1xtfA1 SER 100 H 0.12 0.36 -0.69 -0.55 8.46 7.71 1xtfA1 SER 100 HA -0.03 -0.01 0.41 -0.75 4.49 4.10 1xtfA1 SER 100 HB2 -0.32 -0.16 0.09 -0.04 3.95 3.53 1xtfA1 SER 100 HB3 -0.02 0.17 0.11 -0.04 3.93 4.15 1xtfA1 THR 101 H -0.01 0.47 -0.34 -0.55 8.28 7.85 1xtfA1 THR 101 HA 0.04 0.19 0.88 -0.75 4.39 4.74 1xtfA1 THR 101 HB -0.02 -0.15 0.14 -0.04 4.32 4.25 1xtfA1 THR 101 HG23 0.04 0.08 -0.07 -0.04 1.22 1.23 1xtfA1 ASP 102 H 0.13 0.18 0.16 -0.55 8.40 8.33 1xtfA1 ASP 102 HA -0.09 0.13 0.44 -0.75 4.63 4.35 1xtfA1 ASP 102 HB2 0.23 -0.04 0.15 -0.04 2.71 3.01 1xtfA1 ASP 102 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1xtfA1 LEU 103 H -0.90 0.08 -0.11 -0.55 8.37 6.89 1xtfA1 LEU 103 HA -0.40 0.10 0.40 -0.75 4.35 3.69 1xtfA1 LEU 103 HB2 -1.80 0.01 0.08 -0.04 1.64 -0.12 1xtfA1 LEU 103 HB3 -1.39 -0.01 0.05 -0.04 1.64 0.25 1xtfA1 LEU 103 HG -0.92 -0.00 -0.19 -0.04 1.64 0.49 1xtfA1 LEU 103 HD13 -0.32 0.03 -0.05 -0.04 0.93 0.55 1xtfA1 LEU 103 HD23 -1.58 0.01 -0.11 -0.04 0.89 -0.83 1xtfA1 GLY 104 H -0.28 0.12 -0.20 -0.55 8.43 7.52 1xtfA1 GLY 104 HA2 0.17 -0.00 0.33 -0.51 4.01 4.00 1xtfA1 GLY 104 HA3 0.12 0.34 0.17 -0.51 4.01 4.13 1xtfA1 ARG 105 H -0.15 0.47 -0.25 -0.55 8.46 7.97 1xtfA1 ARG 105 HA -0.03 -0.00 0.45 -0.75 4.34 4.01 1xtfA1 ARG 105 HB2 -0.47 0.31 0.16 -0.04 1.90 1.86 1xtfA1 ARG 105 HB3 -0.19 0.04 0.14 -0.04 1.80 1.75 1xtfA1 ARG 105 HG2 -0.07 -0.04 -0.16 -0.04 1.67 1.35 1xtfA1 ARG 105 HG3 -0.37 -0.05 0.05 -0.04 1.67 1.26 1xtfA1 ARG 105 HD2 -0.30 0.05 -0.01 -0.04 3.22 2.92 1xtfA1 ARG 105 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.01 1xtfA1 MET 106 H -0.10 0.38 -0.25 -0.55 8.47 7.95 1xtfA1 MET 106 HA 0.01 0.03 0.43 -0.75 4.52 4.23 1xtfA1 MET 106 HB2 0.01 0.15 0.18 -0.04 2.15 2.45 1xtfA1 MET 106 HB3 0.17 -0.03 -0.02 -0.04 2.03 2.11 1xtfA1 MET 106 HG2 -0.05 0.13 0.08 -0.04 2.63 2.75 1xtfA1 MET 106 HG3 -0.01 -0.06 0.01 -0.04 2.56 2.46 1xtfA1 MET 106 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.93 1xtfA1 LEU 107 H -0.24 0.48 -0.10 -0.55 8.37 7.96 1xtfA1 LEU 107 HA -0.81 0.05 0.37 -0.75 4.35 3.21 1xtfA1 LEU 107 HB2 -0.95 0.00 0.05 -0.04 1.64 0.71 1xtfA1 LEU 107 HB3 -0.22 0.04 0.11 -0.04 1.64 1.53 1xtfA1 LEU 107 HG -0.22 0.00 -0.34 -0.04 1.64 1.04 1xtfA1 LEU 107 HD13 -0.47 0.02 -0.03 -0.04 0.93 0.41 1xtfA1 LEU 107 HD23 -0.20 -0.03 -0.16 -0.04 0.89 0.46 1xtfA1 LEU 108 H -0.05 0.63 -0.16 -0.55 8.37 8.25 1xtfA1 LEU 108 HA -0.01 0.02 0.37 -0.75 4.35 3.98 1xtfA1 LEU 108 HB2 0.13 0.08 0.12 -0.04 1.64 1.93 1xtfA1 LEU 108 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.60 1xtfA1 LEU 108 HG 0.03 0.06 0.02 -0.04 1.64 1.71 1xtfA1 LEU 108 HD13 0.24 -0.02 -0.06 -0.04 0.93 1.04 1xtfA1 LEU 108 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 1xtfA1 THR 109 H 0.02 0.42 -0.38 -0.55 8.28 7.79 1xtfA1 THR 109 HA 0.05 -0.01 0.39 -0.75 4.39 4.07 1xtfA1 THR 109 HB 0.04 0.14 0.15 -0.04 4.32 4.61 1xtfA1 THR 109 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.15 1xtfA1 SER 110 H 0.03 0.55 -0.10 -0.55 8.46 8.40 1xtfA1 SER 110 HA 0.13 0.02 0.37 -0.75 4.49 4.26 1xtfA1 SER 110 HB2 0.06 0.08 0.13 -0.04 3.95 4.18 1xtfA1 SER 110 HB3 0.05 -0.01 0.03 -0.04 3.93 3.96 1xtfA1 ILE 111 H 0.04 0.52 -0.23 -0.55 8.25 8.03 1xtfA1 ILE 111 HA 0.15 0.06 0.39 -0.75 4.18 4.03 1xtfA1 ILE 111 HB 0.02 0.05 0.11 -0.04 1.89 2.03 1xtfA1 ILE 111 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 1xtfA1 ILE 111 HG13 -0.00 0.05 -0.02 -0.04 1.21 1.19 1xtfA1 ILE 111 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.72 1xtfA1 ILE 111 HD13 -0.04 0.00 -0.10 -0.04 0.88 0.70 1xtfA1 VAL 112 H 0.04 0.51 -0.16 -0.55 8.24 8.08 1xtfA1 VAL 112 HA 0.05 0.04 0.36 -0.75 4.13 3.83 1xtfA1 VAL 112 HB 0.06 0.05 0.12 -0.04 2.12 2.31 1xtfA1 VAL 112 HG13 0.10 -0.03 -0.13 -0.04 0.97 0.87 1xtfA1 VAL 112 HG23 -0.00 0.04 0.00 -0.04 0.95 0.95 1xtfA1 ARG 113 H 0.07 0.48 -0.23 -0.55 8.46 8.23 1xtfA1 ARG 113 HA -0.02 -0.01 0.56 -0.75 4.34 4.12 1xtfA1 ARG 113 HB2 0.11 0.12 0.07 -0.04 1.90 2.15 1xtfA1 ARG 113 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1xtfA1 ARG 113 HG2 0.01 -0.10 -0.01 -0.04 1.67 1.53 1xtfA1 ARG 113 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 1xtfA1 ARG 113 HD2 0.05 -0.09 -0.07 -0.04 3.22 3.06 1xtfA1 ARG 113 HD3 0.07 0.05 -0.08 -0.04 3.22 3.22 1xtfA1 GLY 114 H 0.03 0.25 -0.62 -0.55 8.43 7.55 1xtfA1 GLY 114 HA2 -0.57 0.04 0.24 -0.51 4.01 3.22 1xtfA1 GLY 114 HA3 -0.27 -0.00 0.28 -0.51 4.01 3.51 1xtfA1 ILE 115 H -0.10 0.37 -0.34 -0.55 8.25 7.63 1xtfA1 ILE 115 HA 0.05 0.01 0.26 -0.75 4.18 3.74 1xtfA1 ILE 115 HB -0.08 -0.05 -0.00 -0.04 1.89 1.72 1xtfA1 ILE 115 HG12 -0.10 0.16 -0.02 -0.04 1.49 1.49 1xtfA1 ILE 115 HG13 -0.13 -0.14 -0.02 -0.04 1.21 0.88 1xtfA1 ILE 115 HG23 0.17 0.02 -0.15 -0.04 0.93 0.93 1xtfA1 ILE 115 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 1xtfA1 PRO 116 HA 0.18 0.31 0.47 -0.51 4.44 4.89 1xtfA1 PRO 116 HB2 0.19 -0.13 0.06 -0.04 2.28 2.35 1xtfA1 PRO 116 HB3 0.17 0.12 -0.15 -0.04 2.02 2.13 1xtfA1 PRO 116 HG2 0.14 -0.05 0.08 -0.04 2.03 2.16 1xtfA1 PRO 116 HG3 0.12 0.11 -0.13 -0.04 2.03 2.09 1xtfA1 PRO 116 HD2 0.17 -0.04 0.15 -0.04 3.68 3.91 1xtfA1 PRO 116 HD3 0.10 0.18 0.16 -0.04 3.65 4.04 1xtfA1 PHE 117 H 0.28 0.73 0.29 -0.55 8.34 9.09 1xtfA1 PHE 117 HA -0.34 0.04 0.32 -0.75 4.62 3.88 1xtfA1 PHE 117 HB2 -0.22 0.25 0.23 -0.04 3.15 3.37 1xtfA1 PHE 117 HB3 -0.55 -0.14 0.11 -0.04 3.06 2.44 1xtfA1 PHE 117 HD2 -1.66 0.02 -0.07 -0.04 7.28 5.53 1xtfA1 PHE 117 HE2 -0.52 -0.00 -0.10 -0.04 7.38 6.72 1xtfA1 PHE 117 HZ -0.24 0.01 -0.11 -0.04 7.32 6.94 1xtfA1 TRP 118 H -1.65 0.16 0.05 -0.55 7.97 5.97 1xtfA1 TRP 118 HA -0.30 0.10 0.60 -0.75 4.62 4.27 1xtfA1 TRP 118 HB2 -0.54 0.04 0.11 -0.04 3.23 2.80 1xtfA1 TRP 118 HB3 -0.28 -0.20 -0.03 -0.04 3.23 2.68 1xtfA1 TRP 118 HD1 0.14 0.30 -0.28 -0.04 7.22 7.34 1xtfA1 TRP 118 HE1 0.09 0.07 -0.06 -0.04 10.20 10.26 1xtfA1 TRP 118 HE3 -0.02 -0.05 -0.33 -0.04 7.59 7.16 1xtfA1 TRP 118 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 1xtfA1 TRP 118 HZ3 0.03 0.19 0.00 -0.04 7.13 7.31 1xtfA1 TRP 118 HH2 0.03 -0.08 0.02 -0.04 7.19 7.13 1xtfA1 GLY 119 H -0.21 0.40 -0.27 -0.55 8.43 7.80 1xtfA1 GLY 119 HA2 -0.08 0.22 0.90 -0.51 4.01 4.54 1xtfA1 GLY 119 HA3 0.06 0.01 0.29 -0.51 4.01 3.86 1xtfA1 GLY 120 H -0.11 0.70 -0.19 -0.55 8.43 8.28 1xtfA1 GLY 120 HA2 0.04 0.12 0.73 -0.51 4.01 4.39 1xtfA1 GLY 120 HA3 -0.03 0.04 0.19 -0.51 4.01 3.70 1xtfA1 SER 121 H 0.02 0.18 -0.23 -0.55 8.46 7.88 1xtfA1 SER 121 HA 0.02 0.14 0.88 -0.75 4.49 4.77 1xtfA1 SER 121 HB2 0.01 -0.06 -0.15 -0.04 3.95 3.71 1xtfA1 SER 121 HB3 0.03 0.35 0.01 -0.04 3.93 4.28 1xtfA1 THR 122 H 0.03 0.09 0.13 -0.55 8.28 7.98 1xtfA1 THR 122 HA 0.05 0.17 0.54 -0.75 4.39 4.39 1xtfA1 THR 122 HB 0.03 0.01 0.06 -0.04 4.32 4.38 1xtfA1 THR 122 HG23 0.03 0.01 0.00 -0.04 1.22 1.23 1xtfA1 ILE 123 H 0.03 0.00 -0.09 -0.55 8.25 7.64 1xtfA1 ILE 123 HA 0.03 0.09 0.54 -0.75 4.18 4.08 1xtfA1 ILE 123 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 1xtfA1 ILE 123 HG12 0.02 0.06 -0.01 -0.04 1.49 1.51 1xtfA1 ILE 123 HG13 0.02 -0.10 0.01 -0.04 1.21 1.10 1xtfA1 ILE 123 HG23 0.03 -0.07 -0.10 -0.04 0.93 0.74 1xtfA1 ILE 123 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1xtfA1 ASP 124 H 0.03 0.15 0.16 -0.55 8.40 8.20 1xtfA1 ASP 124 HA 0.05 0.18 0.23 -0.75 4.63 4.34 1xtfA1 ASP 124 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 1xtfA1 ASP 124 HB3 0.03 0.02 0.13 -0.04 2.70 2.84 1xtfA1 THR 125 H 0.03 -0.04 -0.46 -0.55 8.28 7.27 1xtfA1 THR 125 HA 0.04 0.40 0.93 -0.75 4.39 5.02 1xtfA1 THR 125 HB 0.03 -0.06 0.33 -0.04 4.32 4.58 1xtfA1 THR 125 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 1xtfA1 GLU 126 H 0.05 0.49 -0.18 -0.55 8.60 8.41 1xtfA1 GLU 126 HA 0.06 0.22 0.92 -0.75 4.29 4.74 1xtfA1 GLU 126 HB2 0.04 -0.08 -0.13 -0.04 2.09 1.87 1xtfA1 GLU 126 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 1xtfA1 GLU 126 HG2 0.05 0.04 -0.47 -0.04 2.34 1.92 1xtfA1 GLU 126 HG3 0.06 -0.02 -0.29 -0.04 2.34 2.05 1xtfA1 LEU 127 H 0.10 0.52 0.33 -0.55 8.37 8.78 1xtfA1 LEU 127 HA 0.06 0.28 0.84 -0.75 4.35 4.77 1xtfA1 LEU 127 HB2 0.20 -0.06 0.22 -0.04 1.64 1.96 1xtfA1 LEU 127 HB3 0.31 -0.02 0.03 -0.04 1.64 1.92 1xtfA1 LEU 127 HG 0.09 0.03 -0.02 -0.04 1.64 1.71 1xtfA1 LEU 127 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.90 1xtfA1 LEU 127 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.78 1xtfA1 LYS 128 H 0.02 0.45 0.11 -0.55 8.42 8.45 1xtfA1 LYS 128 HA -0.14 0.10 0.72 -0.75 4.32 4.24 1xtfA1 LYS 128 HB2 -0.02 -0.01 -0.30 -0.04 1.87 1.49 1xtfA1 LYS 128 HB3 -0.07 -0.07 -0.25 -0.04 1.79 1.37 1xtfA1 LYS 128 HG2 -0.22 0.28 -0.23 -0.04 1.46 1.25 1xtfA1 LYS 128 HG3 -0.13 -0.07 -0.01 -0.04 1.46 1.20 1xtfA1 LYS 128 HD2 -0.04 -0.09 -0.11 -0.04 1.69 1.41 1xtfA1 LYS 128 HD3 -0.05 0.15 -0.28 -0.04 1.68 1.45 1xtfA1 LYS 128 HE2 -0.09 0.06 -0.04 -0.04 2.99 2.88 1xtfA1 LYS 128 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.77 1xtfA1 VAL 129 H -1.13 0.13 0.07 -0.55 8.24 6.77 1xtfA1 VAL 129 HA -1.15 0.11 0.33 -0.75 4.13 2.67 1xtfA1 VAL 129 HB -1.78 0.00 0.06 -0.04 2.12 0.36 1xtfA1 VAL 129 HG13 -0.42 -0.02 -0.20 -0.04 0.97 0.28 1xtfA1 VAL 129 HG23 -0.37 0.07 -0.08 -0.04 0.95 0.53 1xtfA1 ILE 130 H -0.24 0.29 0.15 -0.55 8.25 7.90 1xtfA1 ILE 130 HA -0.06 0.13 0.81 -0.75 4.18 4.31 1xtfA1 ILE 130 HB 0.02 0.11 0.14 -0.04 1.89 2.13 1xtfA1 ILE 130 HG12 0.07 0.00 -0.03 -0.04 1.49 1.49 1xtfA1 ILE 130 HG13 -0.05 -0.05 -0.19 -0.04 1.21 0.88 1xtfA1 ILE 130 HG23 0.14 -0.05 -0.09 -0.04 0.93 0.88 1xtfA1 ILE 130 HD13 0.07 0.06 -0.12 -0.04 0.88 0.86 1xtfA1 ASP 131 H -0.06 0.19 0.07 -0.55 8.40 8.05 1xtfA1 ASP 131 HA -0.10 0.05 0.26 -0.75 4.63 4.09 1xtfA1 ASP 131 HB2 -0.10 0.03 0.01 -0.04 2.71 2.61 1xtfA1 ASP 131 HB3 -0.08 0.01 0.09 -0.04 2.70 2.67 1xtfA1 THR 132 H -0.01 0.06 -0.24 -0.55 8.28 7.54 1xtfA1 THR 132 HA -0.12 0.21 0.56 -0.75 4.39 4.28 1xtfA1 THR 132 HB 0.11 0.01 0.21 -0.04 4.32 4.61 1xtfA1 THR 132 HG23 -0.17 0.03 0.01 -0.04 1.22 1.06 1xtfA1 ASN 133 H 0.02 0.39 -0.51 -0.55 8.53 7.89 1xtfA1 ASN 133 HA 0.15 0.11 0.91 -0.75 4.76 5.19 1xtfA1 ASN 133 HB2 0.03 0.10 0.16 -0.04 2.88 3.13 1xtfA1 ASN 133 HB3 0.11 0.05 0.27 -0.04 2.79 3.18 1xtfA1 ASN 133 HD21 0.15 0.09 0.07 -0.04 7.03 7.30 1xtfA1 ASN 133 HD22 0.08 -0.02 0.05 -0.04 7.74 7.82 1xtfA1 CYS 134 H 0.00 0.33 -0.12 -0.55 8.50 8.16 1xtfA1 CYS 134 HA -0.00 0.19 1.04 -0.75 4.58 5.05 1xtfA1 CYS 134 HB2 -0.07 0.03 -0.05 -0.04 2.97 2.85 1xtfA1 CYS 134 HB3 -0.05 -0.03 -0.02 -0.04 2.97 2.83 1xtfA1 ILE 135 H -0.11 0.65 0.38 -0.55 8.25 8.62 1xtfA1 ILE 135 HA -0.12 0.21 0.81 -0.75 4.18 4.32 1xtfA1 ILE 135 HB -0.28 -0.03 -0.10 -0.04 1.89 1.44 1xtfA1 ILE 135 HG12 -0.37 0.10 -0.09 -0.04 1.49 1.10 1xtfA1 ILE 135 HG13 -0.36 -0.09 -0.18 -0.04 1.21 0.55 1xtfA1 ILE 135 HG23 -0.14 -0.00 -0.23 -0.04 0.93 0.52 1xtfA1 ILE 135 HD13 -1.25 -0.01 -0.25 -0.04 0.88 -0.67 1xtfA1 ASN 136 H -0.17 0.57 0.19 -0.55 8.53 8.58 1xtfA1 ASN 136 HA -0.07 0.15 0.80 -0.75 4.76 4.89 1xtfA1 ASN 136 HB2 -0.29 0.02 0.13 -0.04 2.88 2.70 1xtfA1 ASN 136 HB3 -0.15 -0.03 -0.12 -0.04 2.79 2.45 1xtfA1 ASN 136 HD21 -0.20 -0.01 -0.13 -0.04 7.03 6.65 1xtfA1 ASN 136 HD22 -0.35 0.01 -0.13 -0.04 7.74 7.23 1xtfA1 VAL 137 H -0.03 0.73 0.21 -0.55 8.24 8.60 1xtfA1 VAL 137 HA -0.05 0.12 0.71 -0.75 4.13 4.15 1xtfA1 VAL 137 HB 0.01 0.06 0.18 -0.04 2.12 2.32 1xtfA1 VAL 137 HG13 0.05 0.03 -0.19 -0.04 0.97 0.83 1xtfA1 VAL 137 HG23 -0.16 0.00 -0.12 -0.04 0.95 0.64 1xtfA1 ILE 138 H 0.08 0.71 0.35 -0.55 8.25 8.84 1xtfA1 ILE 138 HA -0.00 0.08 0.46 -0.75 4.18 3.96 1xtfA1 ILE 138 HB 0.09 -0.01 0.16 -0.04 1.89 2.10 1xtfA1 ILE 138 HG12 -0.22 0.06 -0.15 -0.04 1.49 1.15 1xtfA1 ILE 138 HG13 0.30 -0.00 -0.13 -0.04 1.21 1.33 1xtfA1 ILE 138 HG23 -0.08 -0.03 -0.25 -0.04 0.93 0.53 1xtfA1 ILE 138 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.80 1xtfA1 GLN 139 H -0.09 0.92 0.26 -0.55 8.47 9.02 1xtfA1 GLN 139 HA -0.01 0.15 0.58 -0.75 4.36 4.34 1xtfA1 GLN 139 HB2 -0.06 -0.08 0.02 -0.04 2.15 1.98 1xtfA1 GLN 139 HB3 -0.03 -0.08 0.08 -0.04 2.02 1.95 1xtfA1 GLN 139 HG2 -0.01 0.14 -0.09 -0.04 2.40 2.40 1xtfA1 GLN 139 HG3 -0.01 -0.07 -0.13 -0.04 2.39 2.14 1xtfA1 GLN 139 HE21 0.03 0.06 -0.10 -0.04 6.97 6.92 1xtfA1 GLN 139 HE22 0.03 0.20 -0.29 -0.04 7.69 7.58 1xtfA1 PRO 140 HA -0.02 0.10 0.42 -0.51 4.44 4.43 1xtfA1 PRO 140 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.26 1xtfA1 PRO 140 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1xtfA1 PRO 140 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 1xtfA1 PRO 140 HG3 0.00 0.07 0.05 -0.04 2.03 2.10 1xtfA1 PRO 140 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1xtfA1 PRO 140 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 1xtfA1 ASP 141 H -0.04 0.08 -0.34 -0.55 8.40 7.55 1xtfA1 ASP 141 HA -0.05 0.19 0.59 -0.75 4.63 4.61 1xtfA1 ASP 141 HB2 -0.04 0.03 0.18 -0.04 2.71 2.84 1xtfA1 ASP 141 HB3 -0.03 0.02 0.05 -0.04 2.70 2.69 1xtfA1 GLY 142 H -0.09 0.52 -0.61 -0.55 8.43 7.70 1xtfA1 GLY 142 HA2 -0.17 0.05 0.27 -0.51 4.01 3.65 1xtfA1 GLY 142 HA3 -0.14 0.04 0.32 -0.51 4.01 3.73 1xtfA1 SER 143 H -0.13 -0.03 -0.73 -0.55 8.46 7.03 1xtfA1 SER 143 HA -0.25 0.12 0.53 -0.75 4.49 4.13 1xtfA1 SER 143 HB2 -0.06 0.03 0.05 -0.04 3.95 3.93 1xtfA1 SER 143 HB3 -0.08 0.05 0.02 -0.04 3.93 3.88 1xtfA1 TYR 144 H -0.04 0.13 0.13 -0.55 8.29 7.96 1xtfA1 TYR 144 HA -0.03 0.25 0.69 -0.75 4.56 4.71 1xtfA1 TYR 144 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 1xtfA1 TYR 144 HB3 -0.05 -0.02 -0.18 -0.04 2.98 2.69 1xtfA1 TYR 144 HD2 -0.04 -0.01 -0.19 -0.04 7.15 6.87 1xtfA1 TYR 144 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 1xtfA1 ARG 145 H 0.08 0.91 0.22 -0.55 8.46 9.12 1xtfA1 ARG 145 HA 0.03 0.08 0.88 -0.75 4.34 4.58 1xtfA1 ARG 145 HB2 0.02 -0.05 0.00 -0.04 1.90 1.83 1xtfA1 ARG 145 HB3 0.03 0.11 0.17 -0.04 1.80 2.07 1xtfA1 ARG 145 HG2 0.03 0.07 -0.32 -0.04 1.67 1.41 1xtfA1 ARG 145 HG3 0.02 -0.05 0.01 -0.04 1.67 1.62 1xtfA1 ARG 145 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 1xtfA1 ARG 145 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.14 1xtfA1 SER 146 H 0.01 0.11 0.09 -0.55 8.46 8.13 1xtfA1 SER 146 HA -0.04 0.19 0.64 -0.75 4.49 4.54 1xtfA1 SER 146 HB2 -0.04 0.00 0.02 -0.04 3.95 3.89 1xtfA1 SER 146 HB3 -0.02 -0.06 0.14 -0.04 3.93 3.94 1xtfA1 GLU 147 H -0.06 0.73 0.44 -0.55 8.60 9.16 1xtfA1 GLU 147 HA 0.04 0.09 0.92 -0.75 4.29 4.59 1xtfA1 GLU 147 HB2 0.04 0.03 -0.12 -0.04 2.09 2.00 1xtfA1 GLU 147 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.93 1xtfA1 GLU 147 HG2 0.14 0.23 -0.18 -0.04 2.34 2.49 1xtfA1 GLU 147 HG3 0.12 -0.08 0.11 -0.04 2.34 2.45 1xtfA1 GLU 148 H 0.10 0.08 0.17 -0.55 8.60 8.41 1xtfA1 GLU 148 HA 0.06 0.23 0.74 -0.75 4.29 4.57 1xtfA1 GLU 148 HB2 0.17 -0.09 0.14 -0.04 2.09 2.26 1xtfA1 GLU 148 HB3 0.17 0.12 -0.02 -0.04 1.99 2.22 1xtfA1 GLU 148 HG2 0.12 0.13 -0.01 -0.04 2.34 2.54 1xtfA1 GLU 148 HG3 0.10 -0.12 -0.04 -0.04 2.34 2.23 1xtfA1 LEU 149 H 0.08 0.62 0.37 -0.55 8.37 8.90 1xtfA1 LEU 149 HA 0.17 0.03 0.74 -0.75 4.35 4.53 1xtfA1 LEU 149 HB2 0.28 0.08 -0.03 -0.04 1.64 1.93 1xtfA1 LEU 149 HB3 0.14 -0.01 -0.35 -0.04 1.64 1.38 1xtfA1 LEU 149 HG -0.01 0.03 -0.46 -0.04 1.64 1.16 1xtfA1 LEU 149 HD13 -0.30 -0.01 -0.26 -0.04 0.93 0.31 1xtfA1 LEU 149 HD23 -0.03 0.07 -0.21 -0.04 0.89 0.67 1xtfA1 ASN 150 H 0.12 0.44 0.36 -0.55 8.53 8.91 1xtfA1 ASN 150 HA 0.08 0.15 0.86 -0.75 4.76 5.10 1xtfA1 ASN 150 HB2 0.07 0.00 0.11 -0.04 2.88 3.02 1xtfA1 ASN 150 HB3 0.06 0.05 -0.01 -0.04 2.79 2.85 1xtfA1 ASN 150 HD21 0.02 0.03 -0.29 -0.04 7.03 6.76 1xtfA1 ASN 150 HD22 0.04 0.21 0.05 -0.04 7.74 8.00 1xtfA1 LEU 151 H 0.09 0.46 0.35 -0.55 8.37 8.72 1xtfA1 LEU 151 HA -0.01 0.32 1.07 -0.75 4.35 4.98 1xtfA1 LEU 151 HB2 0.05 0.05 -0.17 -0.04 1.64 1.54 1xtfA1 LEU 151 HB3 0.06 -0.04 0.06 -0.04 1.64 1.68 1xtfA1 LEU 151 HG 0.09 -0.02 -0.27 -0.04 1.64 1.39 1xtfA1 LEU 151 HD13 0.04 0.04 -0.02 -0.04 0.93 0.95 1xtfA1 LEU 151 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 1xtfA1 VAL 152 H -0.10 0.73 0.41 -0.55 8.24 8.73 1xtfA1 VAL 152 HA 0.07 0.24 0.95 -0.75 4.13 4.63 1xtfA1 VAL 152 HB -0.64 -0.03 0.05 -0.04 2.12 1.46 1xtfA1 VAL 152 HG13 0.07 -0.03 -0.30 -0.04 0.97 0.67 1xtfA1 VAL 152 HG23 -0.34 -0.01 -0.30 -0.04 0.95 0.26 1xtfA1 ILE 153 H 0.15 0.74 0.42 -0.55 8.25 9.01 1xtfA1 ILE 153 HA 0.17 0.20 1.03 -0.75 4.18 4.83 1xtfA1 ILE 153 HB 0.22 -0.09 0.20 -0.04 1.89 2.18 1xtfA1 ILE 153 HG12 0.21 0.05 -0.14 -0.04 1.49 1.56 1xtfA1 ILE 153 HG13 0.44 -0.03 -0.09 -0.04 1.21 1.49 1xtfA1 ILE 153 HG23 0.24 0.00 -0.11 -0.04 0.93 1.02 1xtfA1 ILE 153 HD13 0.10 0.02 -0.11 -0.04 0.88 0.86 1xtfA1 ILE 154 H 0.24 0.72 0.31 -0.55 8.25 8.97 1xtfA1 ILE 154 HA 0.23 0.29 1.08 -0.75 4.18 5.02 1xtfA1 ILE 154 HB 0.26 -0.10 -0.21 -0.04 1.89 1.79 1xtfA1 ILE 154 HG12 0.16 0.20 0.01 -0.04 1.49 1.82 1xtfA1 ILE 154 HG13 0.19 0.12 0.19 -0.04 1.21 1.67 1xtfA1 ILE 154 HG23 0.23 0.04 -0.23 -0.04 0.93 0.93 1xtfA1 ILE 154 HD13 0.35 -0.05 -0.13 -0.04 0.88 1.01 1xtfA1 GLY 155 H -0.01 0.36 0.40 -0.55 8.43 8.62 1xtfA1 GLY 155 HA2 0.14 0.17 0.57 -0.51 4.01 4.38 1xtfA1 GLY 155 HA3 -0.12 0.06 0.38 -0.51 4.01 3.82 1xtfA1 PRO 156 HA 0.17 0.03 0.47 -0.51 4.44 4.61 1xtfA1 PRO 156 HB2 0.13 0.19 0.00 -0.04 2.28 2.55 1xtfA1 PRO 156 HB3 0.32 0.02 -0.03 -0.04 2.02 2.28 1xtfA1 PRO 156 HG2 0.24 0.02 -0.03 -0.04 2.03 2.22 1xtfA1 PRO 156 HG3 0.26 0.08 0.05 -0.04 2.03 2.39 1xtfA1 PRO 156 HD2 0.30 0.00 0.15 -0.04 3.68 4.10 1xtfA1 PRO 156 HD3 0.30 0.15 -0.08 -0.04 3.65 3.98 1xtfA1 SER 157 H 0.08 0.12 0.09 -0.55 8.46 8.20 1xtfA1 SER 157 HA -0.00 0.17 0.51 -0.75 4.49 4.41 1xtfA1 SER 157 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 1xtfA1 SER 157 HB3 0.03 -0.07 0.11 -0.04 3.93 3.96 1xtfA1 ALA 158 H 0.03 0.18 0.06 -0.55 8.40 8.13 1xtfA1 ALA 158 HA 0.07 0.03 0.24 -0.75 4.34 3.93 1xtfA1 ALA 158 HB3 0.19 0.01 -0.05 -0.04 1.41 1.51 1xtfA1 ASP 159 H -0.04 0.06 -0.21 -0.55 8.40 7.66 1xtfA1 ASP 159 HA -0.96 0.16 0.63 -0.75 4.63 3.71 1xtfA1 ASP 159 HB2 -0.29 0.03 0.04 -0.04 2.71 2.45 1xtfA1 ASP 159 HB3 -0.12 0.01 0.11 -0.04 2.70 2.66 1xtfA1 ILE 160 H -0.33 0.69 0.35 -0.55 8.25 8.40 1xtfA1 ILE 160 HA -0.05 0.16 0.31 -0.75 4.18 3.85 1xtfA1 ILE 160 HB -0.27 -0.02 0.03 -0.04 1.89 1.59 1xtfA1 ILE 160 HG12 0.06 0.05 -0.06 -0.04 1.49 1.50 1xtfA1 ILE 160 HG13 -0.11 0.16 0.06 -0.04 1.21 1.29 1xtfA1 ILE 160 HG23 -0.88 -0.02 -0.21 -0.04 0.93 -0.22 1xtfA1 ILE 160 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 1xtfA1 ILE 161 H -0.29 0.03 -0.21 -0.55 8.25 7.24 1xtfA1 ILE 161 HA -0.63 0.24 0.71 -0.75 4.18 3.75 1xtfA1 ILE 161 HB -0.46 0.01 0.07 -0.04 1.89 1.46 1xtfA1 ILE 161 HG12 -0.28 -0.14 -0.10 -0.04 1.49 0.94 1xtfA1 ILE 161 HG13 -0.35 0.09 -0.29 -0.04 1.21 0.61 1xtfA1 ILE 161 HG23 -0.59 -0.00 -0.17 -0.04 0.93 0.12 1xtfA1 ILE 161 HD13 -0.19 0.00 -0.31 -0.04 0.88 0.34 1xtfA1 GLN 162 H -0.08 0.35 -0.55 -0.55 8.47 7.63 1xtfA1 GLN 162 HA 0.26 0.13 0.75 -0.75 4.36 4.74 1xtfA1 GLN 162 HB2 0.05 -0.05 0.01 -0.04 2.15 2.12 1xtfA1 GLN 162 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 1xtfA1 GLN 162 HG2 0.13 -0.01 -0.17 -0.04 2.40 2.31 1xtfA1 GLN 162 HG3 0.12 0.04 -0.11 -0.04 2.39 2.41 1xtfA1 GLN 162 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1xtfA1 GLN 162 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 1xtfA1 PHE 163 H 0.15 0.21 -0.01 -0.55 8.34 8.14 1xtfA1 PHE 163 HA 0.19 0.26 0.73 -0.75 4.62 5.05 1xtfA1 PHE 163 HB2 0.29 -0.10 0.05 -0.04 3.15 3.34 1xtfA1 PHE 163 HB3 0.31 0.12 0.12 -0.04 3.06 3.56 1xtfA1 PHE 163 HD2 0.29 0.05 -0.24 -0.04 7.28 7.33 1xtfA1 PHE 163 HE2 0.17 0.11 -0.00 -0.04 7.38 7.62 1xtfA1 PHE 163 HZ -0.08 0.04 0.01 -0.04 7.32 7.26 1xtfA1 GLU 164 H 0.25 0.45 0.36 -0.55 8.60 9.11 1xtfA1 GLU 164 HA -0.17 0.03 0.48 -0.75 4.29 3.88 1xtfA1 GLU 164 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 1xtfA1 GLU 164 HB3 0.20 0.15 -0.22 -0.04 1.99 2.08 1xtfA1 GLU 164 HG2 0.14 0.00 -0.17 -0.04 2.34 2.27 1xtfA1 GLU 164 HG3 0.08 0.01 -0.36 -0.04 2.34 2.03 1xtfA1 CYS 165 H -0.11 0.17 0.15 -0.55 8.50 8.17 1xtfA1 CYS 165 HA 0.06 0.21 0.83 -0.75 4.58 4.93 1xtfA1 CYS 165 HB2 0.01 -0.02 0.05 -0.04 2.97 2.96 1xtfA1 CYS 165 HB3 -0.04 -0.04 0.16 -0.04 2.97 3.00 1xtfA1 LYS 166 H 0.08 0.77 0.35 -0.55 8.42 9.07 1xtfA1 LYS 166 HA 0.00 0.16 0.95 -0.75 4.32 4.67 1xtfA1 LYS 166 HB2 -0.08 -0.02 0.08 -0.04 1.87 1.81 1xtfA1 LYS 166 HB3 0.00 -0.05 -0.12 -0.04 1.79 1.58 1xtfA1 LYS 166 HG2 0.07 0.31 0.18 -0.04 1.46 1.98 1xtfA1 LYS 166 HG3 -0.14 -0.03 -0.16 -0.04 1.46 1.09 1xtfA1 LYS 166 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.59 1xtfA1 LYS 166 HD3 0.05 -0.03 -0.08 -0.04 1.68 1.58 1xtfA1 LYS 166 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 1xtfA1 LYS 166 HE3 -0.09 0.00 -0.15 -0.04 2.99 2.71 1xtfA1 SER 167 H -0.09 0.26 0.21 -0.55 8.46 8.29 1xtfA1 SER 167 HA -0.10 0.13 0.67 -0.75 4.49 4.44 1xtfA1 SER 167 HB2 0.12 0.12 0.03 -0.04 3.95 4.19 1xtfA1 SER 167 HB3 0.10 0.11 -0.19 -0.04 3.93 3.91 1xtfA1 PHE 168 H 0.06 0.27 0.19 -0.55 8.34 8.31 1xtfA1 PHE 168 HA 0.00 0.03 0.67 -0.75 4.62 4.57 1xtfA1 PHE 168 HB2 0.04 0.05 0.20 -0.04 3.15 3.40 1xtfA1 PHE 168 HB3 0.01 0.03 0.13 -0.04 3.06 3.19 1xtfA1 PHE 168 HD2 -0.02 0.06 0.13 -0.04 7.28 7.40 1xtfA1 PHE 168 HE2 -0.40 -0.00 -0.04 -0.04 7.38 6.90 1xtfA1 PHE 168 HZ -0.27 -0.12 -0.18 -0.04 7.32 6.70 1xtfA1 GLY 169 H 0.16 0.09 0.21 -0.55 8.43 8.34 1xtfA1 GLY 169 HA2 0.13 0.09 0.71 -0.51 4.01 4.43 1xtfA1 GLY 169 HA3 0.10 0.04 0.37 -0.51 4.01 4.01 1xtfA1 HIS 170 H 0.18 0.22 0.23 -0.55 8.41 8.49 1xtfA1 HIS 170 HA 0.05 0.18 0.82 -0.75 4.63 4.92 1xtfA1 HIS 170 HB2 0.07 0.06 0.05 -0.04 3.26 3.40 1xtfA1 HIS 170 HB3 0.05 0.19 0.16 -0.04 3.20 3.55 1xtfA1 HIS 170 HD2 0.05 0.05 0.04 -0.04 6.97 7.07 1xtfA1 HIS 170 HE1 0.04 0.09 0.03 -0.04 7.75 7.86 1xtfA1 GLU 171 H -0.70 0.13 0.17 -0.55 8.60 7.65 1xtfA1 GLU 171 HA -0.03 0.17 0.50 -0.75 4.29 4.17 1xtfA1 GLU 171 HB2 -0.10 -0.01 0.04 -0.04 2.09 1.98 1xtfA1 GLU 171 HB3 -0.05 0.03 0.11 -0.04 1.99 2.04 1xtfA1 GLU 171 HG2 -0.12 0.02 0.04 -0.04 2.34 2.24 1xtfA1 GLU 171 HG3 -0.14 0.05 -0.01 -0.04 2.34 2.20 1xtfA1 VAL 172 H 0.40 -0.17 -0.10 -0.55 8.24 7.82 1xtfA1 VAL 172 HA 0.08 0.25 0.85 -0.75 4.13 4.55 1xtfA1 VAL 172 HB 0.08 0.04 -0.15 -0.04 2.12 2.05 1xtfA1 VAL 172 HG13 0.20 -0.01 -0.03 -0.04 0.97 1.09 1xtfA1 VAL 172 HG23 0.05 0.00 -0.06 -0.04 0.95 0.91 1xtfA1 LEU 173 H 0.36 -0.10 0.08 -0.55 8.37 8.16 1xtfA1 LEU 173 HA -0.04 0.15 0.54 -0.75 4.35 4.24 1xtfA1 LEU 173 HB2 -0.29 -0.07 0.10 -0.04 1.64 1.34 1xtfA1 LEU 173 HB3 -0.22 0.05 -0.05 -0.04 1.64 1.37 1xtfA1 LEU 173 HG -0.13 -0.10 0.02 -0.04 1.64 1.39 1xtfA1 LEU 173 HD13 -0.46 0.03 0.03 -0.04 0.93 0.49 1xtfA1 LEU 173 HD23 -0.23 0.03 -0.01 -0.04 0.89 0.63 1xtfA1 ASN 174 H -0.02 0.24 0.05 -0.55 8.53 8.25 1xtfA1 ASN 174 HA 0.07 0.15 0.72 -0.75 4.76 4.94 1xtfA1 ASN 174 HB2 0.07 0.03 0.15 -0.04 2.88 3.09 1xtfA1 ASN 174 HB3 0.08 -0.02 0.06 -0.04 2.79 2.87 1xtfA1 ASN 174 HD21 0.05 0.03 -0.04 -0.04 7.03 7.03 1xtfA1 ASN 174 HD22 0.06 -0.04 -0.02 -0.04 7.74 7.71 1xtfA1 LEU 175 H 0.08 0.31 -0.16 -0.55 8.37 8.05 1xtfA1 LEU 175 HA 0.06 0.01 0.23 -0.75 4.35 3.90 1xtfA1 LEU 175 HB2 0.14 0.05 -0.07 -0.04 1.64 1.71 1xtfA1 LEU 175 HB3 0.18 0.27 -0.19 -0.04 1.64 1.85 1xtfA1 LEU 175 HG 0.12 -0.04 -0.04 -0.04 1.64 1.63 1xtfA1 LEU 175 HD13 0.18 0.07 -0.07 -0.04 0.93 1.07 1xtfA1 LEU 175 HD23 0.08 -0.00 -0.08 -0.04 0.89 0.84 1xtfA1 THR 176 H 0.11 0.08 -0.26 -0.55 8.28 7.66 1xtfA1 THR 176 HA 0.13 0.28 0.61 -0.75 4.39 4.66 1xtfA1 THR 176 HB 0.09 -0.00 0.08 -0.04 4.32 4.45 1xtfA1 THR 176 HG23 0.09 0.03 -0.06 -0.04 1.22 1.24 1xtfA1 ARG 177 H 0.13 0.39 -0.36 -0.55 8.46 8.07 1xtfA1 ARG 177 HA 0.25 0.31 0.80 -0.75 4.34 4.95 1xtfA1 ARG 177 HB2 0.17 -0.07 -0.03 -0.04 1.90 1.92 1xtfA1 ARG 177 HB3 0.32 -0.01 0.15 -0.04 1.80 2.22 1xtfA1 ARG 177 HG2 0.17 0.62 -0.19 -0.04 1.67 2.23 1xtfA1 ARG 177 HG3 0.11 -0.14 -0.57 -0.04 1.67 1.03 1xtfA1 ARG 177 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.26 1xtfA1 ARG 177 HD3 0.08 -0.16 -0.20 -0.04 3.22 2.90 1xtfA1 ASN 178 H 0.16 0.08 0.04 -0.55 8.53 8.27 1xtfA1 ASN 178 HA 0.20 0.22 0.97 -0.75 4.76 5.39 1xtfA1 ASN 178 HB2 -0.14 0.01 0.20 -0.04 2.88 2.90 1xtfA1 ASN 178 HB3 -0.03 -0.04 0.00 -0.04 2.79 2.68 1xtfA1 ASN 178 HD21 -0.82 -0.01 -0.14 -0.04 7.03 6.03 1xtfA1 ASN 178 HD22 -0.43 -0.04 -0.04 -0.04 7.74 7.19 1xtfA1 GLY 179 H 0.31 0.44 0.09 -0.55 8.43 8.72 1xtfA1 GLY 179 HA2 0.49 0.35 0.29 -0.51 4.01 4.64 1xtfA1 GLY 179 HA3 0.36 0.03 0.42 -0.51 4.01 4.31 1xtfA1 TYR 180 H 0.31 -0.11 -0.38 -0.55 8.29 7.56 1xtfA1 TYR 180 HA 0.12 0.07 0.50 -0.75 4.56 4.50 1xtfA1 TYR 180 HB2 0.11 -0.13 0.13 -0.04 3.06 3.13 1xtfA1 TYR 180 HB3 0.17 0.11 -0.01 -0.04 2.98 3.21 1xtfA1 TYR 180 HD2 -0.00 0.03 -0.14 -0.04 7.15 7.00 1xtfA1 TYR 180 HE2 -0.06 0.06 -0.00 -0.04 6.85 6.80 1xtfA1 GLY 181 H 0.26 0.34 0.12 -0.55 8.43 8.61 1xtfA1 GLY 181 HA2 0.17 0.23 0.37 -0.51 4.01 4.27 1xtfA1 GLY 181 HA3 0.15 0.61 0.53 -0.51 4.01 4.78 1xtfA1 SER 182 H 0.14 0.39 0.14 -0.55 8.46 8.58 1xtfA1 SER 182 HA 0.16 0.07 0.64 -0.75 4.49 4.61 1xtfA1 SER 182 HB2 0.18 0.05 0.06 -0.04 3.95 4.20 1xtfA1 SER 182 HB3 0.17 -0.06 -0.17 -0.04 3.93 3.83 1xtfA1 THR 183 H 0.17 0.05 0.22 -0.55 8.28 8.17 1xtfA1 THR 183 HA 0.11 0.25 0.59 -0.75 4.39 4.59 1xtfA1 THR 183 HB 0.29 -0.01 0.22 -0.04 4.32 4.79 1xtfA1 THR 183 HG23 -0.01 -0.04 -0.38 -0.04 1.22 0.75 1xtfA1 GLN 184 H 0.06 0.67 0.46 -0.55 8.47 9.12 1xtfA1 GLN 184 HA 0.16 0.20 0.97 -0.75 4.36 4.94 1xtfA1 GLN 184 HB2 0.06 -0.00 0.23 -0.04 2.15 2.39 1xtfA1 GLN 184 HB3 0.07 -0.10 -0.01 -0.04 2.02 1.94 1xtfA1 GLN 184 HG2 0.09 0.23 0.06 -0.04 2.40 2.74 1xtfA1 GLN 184 HG3 0.08 -0.10 0.07 -0.04 2.39 2.39 1xtfA1 GLN 184 HE21 0.11 -0.19 -0.24 -0.04 6.97 6.61 1xtfA1 GLN 184 HE22 0.12 0.65 -0.23 -0.04 7.69 8.19 1xtfA1 TYR 185 H 0.27 0.89 0.36 -0.55 8.29 9.26 1xtfA1 TYR 185 HA 0.09 0.19 0.93 -0.75 4.56 5.02 1xtfA1 TYR 185 HB2 -0.03 -0.00 0.10 -0.04 3.06 3.08 1xtfA1 TYR 185 HB3 0.06 -0.05 -0.07 -0.04 2.98 2.88 1xtfA1 TYR 185 HD2 0.07 0.04 -0.16 -0.04 7.15 7.07 1xtfA1 TYR 185 HE2 0.20 0.03 -0.15 -0.04 6.85 6.89 1xtfA1 ILE 186 H 0.11 0.68 0.33 -0.55 8.25 8.82 1xtfA1 ILE 186 HA 0.11 0.27 1.10 -0.75 4.18 4.91 1xtfA1 ILE 186 HB 0.07 -0.01 0.18 -0.04 1.89 2.09 1xtfA1 ILE 186 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.34 1xtfA1 ILE 186 HG13 0.05 0.00 -0.17 -0.04 1.21 1.06 1xtfA1 ILE 186 HG23 0.05 -0.02 -0.28 -0.04 0.93 0.64 1xtfA1 ILE 186 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.59 1xtfA1 ARG 187 H 0.17 0.51 0.36 -0.55 8.46 8.95 1xtfA1 ARG 187 HA 0.22 0.27 0.53 -0.75 4.34 4.60 1xtfA1 ARG 187 HB2 0.20 -0.08 0.28 -0.04 1.90 2.27 1xtfA1 ARG 187 HB3 0.25 0.03 0.04 -0.04 1.80 2.08 1xtfA1 ARG 187 HG2 0.14 0.16 -0.02 -0.04 1.67 1.92 1xtfA1 ARG 187 HG3 0.14 -0.03 -0.05 -0.04 1.67 1.69 1xtfA1 ARG 187 HD2 0.11 -0.01 -0.00 -0.04 3.22 3.28 1xtfA1 ARG 187 HD3 0.12 -0.08 0.07 -0.04 3.22 3.29 1xtfA1 PHE 188 H 0.27 0.69 0.30 -0.55 8.34 9.05 1xtfA1 PHE 188 HA -0.63 0.04 0.64 -0.75 4.62 3.91 1xtfA1 PHE 188 HB2 -0.16 0.05 -0.38 -0.04 3.15 2.62 1xtfA1 PHE 188 HB3 -0.04 0.04 -0.18 -0.04 3.06 2.83 1xtfA1 PHE 188 HD2 -0.43 0.01 -0.20 -0.04 7.28 6.62 1xtfA1 PHE 188 HE2 -0.17 -0.06 -0.21 -0.04 7.38 6.90 1xtfA1 PHE 188 HZ -0.13 -0.01 -0.12 -0.04 7.32 7.02 1xtfA1 SER 189 H -1.99 0.22 0.10 -0.55 8.46 6.24 1xtfA1 SER 189 HA -0.02 0.24 0.86 -0.75 4.49 4.82 1xtfA1 SER 189 HB2 0.36 0.13 -0.02 -0.04 3.95 4.37 1xtfA1 SER 189 HB3 0.25 0.05 0.07 -0.04 3.93 4.25 1xtfA1 PRO 190 HA -0.18 0.18 0.62 -0.51 4.44 4.55 1xtfA1 PRO 190 HB2 -0.11 -0.00 -0.00 -0.04 2.28 2.12 1xtfA1 PRO 190 HB3 0.05 0.05 -0.12 -0.04 2.02 1.96 1xtfA1 PRO 190 HG2 -0.14 0.02 -0.02 -0.04 2.03 1.85 1xtfA1 PRO 190 HG3 -0.34 0.11 0.06 -0.04 2.03 1.82 1xtfA1 PRO 190 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 1xtfA1 PRO 190 HD3 -0.41 0.19 0.01 -0.04 3.65 3.40 1xtfA1 ASP 191 H 0.00 0.03 -0.29 -0.55 8.40 7.59 1xtfA1 ASP 191 HA -0.18 0.20 0.64 -0.75 4.63 4.54 1xtfA1 ASP 191 HB2 -0.27 -0.01 0.02 -0.04 2.71 2.41 1xtfA1 ASP 191 HB3 -0.40 0.04 0.17 -0.04 2.70 2.47 1xtfA1 PHE 192 H 0.09 0.27 -0.23 -0.55 8.34 7.91 1xtfA1 PHE 192 HA -0.06 0.29 0.96 -0.75 4.62 5.06 1xtfA1 PHE 192 HB2 -0.13 -0.02 -0.09 -0.04 3.15 2.87 1xtfA1 PHE 192 HB3 -0.25 0.00 0.04 -0.04 3.06 2.82 1xtfA1 PHE 192 HD2 -0.27 -0.02 -0.17 -0.04 7.28 6.78 1xtfA1 PHE 192 HE2 -1.01 -0.01 -0.09 -0.04 7.38 6.22 1xtfA1 PHE 192 HZ -0.61 -0.05 -0.06 -0.04 7.32 6.55 1xtfA1 THR 193 H 0.14 0.49 0.34 -0.55 8.28 8.70 1xtfA1 THR 193 HA 0.24 0.11 0.55 -0.75 4.39 4.53 1xtfA1 THR 193 HB 0.30 0.05 -0.21 -0.04 4.32 4.43 1xtfA1 THR 193 HG23 0.36 0.01 -0.24 -0.04 1.22 1.30 1xtfA1 PHE 194 H 0.64 0.14 0.21 -0.55 8.34 8.77 1xtfA1 PHE 194 HA 0.17 0.30 1.11 -0.75 4.62 5.43 1xtfA1 PHE 194 HB2 0.23 -0.08 0.06 -0.04 3.15 3.32 1xtfA1 PHE 194 HB3 0.23 0.06 0.07 -0.04 3.06 3.38 1xtfA1 PHE 194 HD2 0.21 -0.03 0.02 -0.04 7.28 7.44 1xtfA1 PHE 194 HE2 -0.12 0.02 -0.03 -0.04 7.38 7.21 1xtfA1 PHE 194 HZ -0.34 0.18 0.05 -0.04 7.32 7.18 1xtfA1 GLY 195 H 0.21 0.68 0.42 -0.55 8.43 9.19 1xtfA1 GLY 195 HA2 0.22 0.35 1.07 -0.51 4.01 5.15 1xtfA1 GLY 195 HA3 0.33 -0.01 0.36 -0.51 4.01 4.18 1xtfA1 PHE 196 H -0.17 0.66 0.32 -0.55 8.34 8.60 1xtfA1 PHE 196 HA 0.12 0.12 0.80 -0.75 4.62 4.90 1xtfA1 PHE 196 HB2 0.07 0.04 0.11 -0.04 3.15 3.34 1xtfA1 PHE 196 HB3 0.10 0.01 -0.16 -0.04 3.06 2.96 1xtfA1 PHE 196 HD2 0.10 0.15 -0.30 -0.04 7.28 7.18 1xtfA1 PHE 196 HE2 -0.02 0.01 -0.52 -0.04 7.38 6.81 1xtfA1 PHE 196 HZ -0.11 0.08 -0.54 -0.04 7.32 6.71 1xtfA1 GLU 197 H 0.30 0.23 0.21 -0.55 8.60 8.79 1xtfA1 GLU 197 HA 0.08 0.42 1.08 -0.75 4.29 5.12 1xtfA1 GLU 197 HB2 0.13 -0.03 0.09 -0.04 2.09 2.23 1xtfA1 GLU 197 HB3 0.10 -0.04 -0.01 -0.04 1.99 2.00 1xtfA1 GLU 197 HG2 0.03 0.15 -0.10 -0.04 2.34 2.38 1xtfA1 GLU 197 HG3 0.06 -0.07 -0.20 -0.04 2.34 2.08 1xtfA1 GLU 198 H 0.20 0.60 0.28 -0.55 8.60 9.13 1xtfA1 GLU 198 HA 0.13 0.04 0.36 -0.75 4.29 4.07 1xtfA1 GLU 198 HB2 0.29 0.32 -0.06 -0.04 2.09 2.61 1xtfA1 GLU 198 HB3 0.11 -0.02 -0.31 -0.04 1.99 1.74 1xtfA1 GLU 198 HG2 0.07 0.05 -0.03 -0.04 2.34 2.38 1xtfA1 GLU 198 HG3 0.03 -0.14 0.00 -0.04 2.34 2.20 1xtfA1 SER 199 H 0.08 0.14 -0.07 -0.55 8.46 8.06 1xtfA1 SER 199 HA 0.15 0.05 0.32 -0.75 4.49 4.25 1xtfA1 SER 199 HB2 0.19 0.08 0.47 -0.04 3.95 4.65 1xtfA1 SER 199 HB3 0.10 -0.04 -0.01 -0.04 3.93 3.94 1xtfA1 LEU 200 H 0.06 0.13 0.09 -0.55 8.37 8.11 1xtfA1 LEU 200 HA 0.05 0.00 0.48 -0.75 4.35 4.13 1xtfA1 LEU 200 HB2 0.09 -0.01 0.15 -0.04 1.64 1.83 1xtfA1 LEU 200 HB3 0.06 0.10 0.05 -0.04 1.64 1.81 1xtfA1 LEU 200 HG 0.02 -0.09 0.07 -0.04 1.64 1.60 1xtfA1 LEU 200 HD13 0.08 0.02 0.01 -0.04 0.93 1.00 1xtfA1 LEU 200 HD23 0.03 0.01 0.01 -0.04 0.89 0.91 1xtfA1 GLU 201 H 0.04 0.10 0.18 -0.55 8.60 8.38 1xtfA1 GLU 201 HA 0.04 0.18 0.73 -0.75 4.29 4.48 1xtfA1 GLU 201 HB2 0.03 0.04 -0.04 -0.04 2.09 2.08 1xtfA1 GLU 201 HB3 0.03 -0.23 0.06 -0.04 1.99 1.81 1xtfA1 GLU 201 HG2 0.05 0.39 -0.13 -0.04 2.34 2.61 1xtfA1 GLU 201 HG3 0.04 -0.06 -0.14 -0.04 2.34 2.13 1xtfA1 VAL 202 H 0.03 0.01 0.00 -0.55 8.24 7.73 1xtfA1 VAL 202 HA 0.02 0.28 1.01 -0.75 4.13 4.68 1xtfA1 VAL 202 HB 0.02 -0.17 0.15 -0.04 2.12 2.07 1xtfA1 VAL 202 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1xtfA1 VAL 202 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 1xtfA1 ASP 203 H 0.02 0.01 0.09 -0.55 8.40 7.97 1xtfA1 ASP 203 HA 0.01 0.32 1.11 -0.75 4.63 5.31 1xtfA1 ASP 203 HB2 0.01 -0.07 0.14 -0.04 2.71 2.75 1xtfA1 ASP 203 HB3 0.01 0.05 0.01 -0.04 2.70 2.72 1xtfA1 THR 204 H 0.01 0.12 0.09 -0.55 8.28 7.96 1xtfA1 THR 204 HA 0.01 0.22 0.98 -0.75 4.39 4.85 1xtfA1 THR 204 HB 0.01 0.03 0.06 -0.04 4.32 4.38 1xtfA1 THR 204 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 1xtfA1 ASN 205 H 0.02 0.17 -0.02 -0.55 8.53 8.15 1xtfA1 ASN 205 HA 0.01 0.09 0.30 -0.75 4.76 4.41 1xtfA1 ASN 205 HB2 0.01 0.31 0.00 -0.04 2.88 3.17 1xtfA1 ASN 205 HB3 0.02 -0.08 -0.02 -0.04 2.79 2.68 1xtfA1 ASN 205 HD21 0.02 0.02 0.06 -0.04 7.03 7.09 1xtfA1 ASN 205 HD22 0.02 -0.01 0.09 -0.04 7.74 7.80 1xtfA1 PRO 206 HA 0.02 0.34 1.06 -0.51 4.44 5.35 1xtfA1 PRO 206 HB2 0.02 -0.01 0.15 -0.04 2.28 2.40 1xtfA1 PRO 206 HB3 0.03 0.06 -0.04 -0.04 2.02 2.03 1xtfA1 PRO 206 HG2 0.02 0.07 -0.00 -0.04 2.03 2.07 1xtfA1 PRO 206 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 1xtfA1 PRO 206 HD2 0.01 0.14 0.09 -0.04 3.68 3.88 1xtfA1 PRO 206 HD3 0.02 -0.02 0.00 -0.04 3.65 3.61 1xtfA1 LEU 207 H 0.01 0.15 -0.37 -0.55 8.37 7.61 1xtfA1 LEU 207 HA 0.01 0.07 0.33 -0.75 4.35 4.01 1xtfA1 LEU 207 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 1xtfA1 LEU 207 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 1xtfA1 LEU 207 HG 0.00 0.05 -0.15 -0.04 1.64 1.50 1xtfA1 LEU 207 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1xtfA1 LEU 207 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1xtfA1 LEU 208 H 0.01 0.07 -0.22 -0.55 8.37 7.68 1xtfA1 LEU 208 HA -0.00 0.13 0.60 -0.75 4.35 4.32 1xtfA1 LEU 208 HB2 0.00 0.04 -0.00 -0.04 1.64 1.64 1xtfA1 LEU 208 HB3 -0.01 0.03 0.10 -0.04 1.64 1.72 1xtfA1 LEU 208 HG 0.00 -0.09 -0.03 -0.04 1.64 1.49 1xtfA1 LEU 208 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.88 1xtfA1 LEU 208 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1xtfA1 GLY 209 H 0.01 0.30 -0.48 -0.55 8.43 7.72 1xtfA1 GLY 209 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 1xtfA1 GLY 209 HA3 0.01 0.14 0.51 -0.51 4.01 4.16 1xtfA1 ALA 210 H 0.03 0.06 0.10 -0.55 8.40 8.05 1xtfA1 ALA 210 HA 0.06 0.03 0.41 -0.75 4.34 4.09 1xtfA1 ALA 210 HB3 0.07 -0.03 0.06 -0.04 1.41 1.47 1xtfA1 GLY 211 H 0.15 0.33 0.33 -0.55 8.43 8.70 1xtfA1 GLY 211 HA2 -0.15 0.08 0.54 -0.51 4.01 3.97 1xtfA1 GLY 211 HA3 -0.12 -0.00 0.37 -0.51 4.01 3.75 1xtfA1 LYS 212 H -0.45 0.11 0.19 -0.55 8.42 7.72 1xtfA1 LYS 212 HA -0.17 0.29 0.96 -0.75 4.32 4.64 1xtfA1 LYS 212 HB2 -0.24 -0.13 0.16 -0.04 1.87 1.62 1xtfA1 LYS 212 HB3 -0.12 0.05 0.02 -0.04 1.79 1.70 1xtfA1 LYS 212 HG2 -0.07 0.05 -0.11 -0.04 1.46 1.30 1xtfA1 LYS 212 HG3 -0.13 0.02 -0.05 -0.04 1.46 1.26 1xtfA1 LYS 212 HD2 -0.09 -0.05 -0.02 -0.04 1.69 1.49 1xtfA1 LYS 212 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.55 1xtfA1 LYS 212 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.92 1xtfA1 LYS 212 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1xtfA1 PHE 213 H -0.31 0.69 0.27 -0.55 8.34 8.44 1xtfA1 PHE 213 HA -0.44 0.23 1.10 -0.75 4.62 4.75 1xtfA1 PHE 213 HB2 -1.28 -0.06 -0.19 -0.04 3.15 1.59 1xtfA1 PHE 213 HB3 -0.43 0.05 -0.04 -0.04 3.06 2.60 1xtfA1 PHE 213 HD2 -0.21 0.05 -0.36 -0.04 7.28 6.72 1xtfA1 PHE 213 HE2 0.02 0.21 -0.13 -0.04 7.38 7.44 1xtfA1 PHE 213 HZ 0.04 -0.00 -0.07 -0.04 7.32 7.25 1xtfA1 ALA 214 H -0.24 0.43 0.25 -0.55 8.40 8.29 1xtfA1 ALA 214 HA 0.00 0.23 1.02 -0.75 4.34 4.85 1xtfA1 ALA 214 HB3 -0.71 0.01 -0.10 -0.04 1.41 0.57 1xtfA1 THR 215 H 0.40 0.53 0.25 -0.55 8.28 8.91 1xtfA1 THR 215 HA 0.43 0.09 0.60 -0.75 4.39 4.75 1xtfA1 THR 215 HB 0.44 -0.12 0.19 -0.04 4.32 4.79 1xtfA1 THR 215 HG23 0.24 -0.00 -0.20 -0.04 1.22 1.22 1xtfA1 ASP 216 H 0.29 0.18 0.20 -0.55 8.40 8.52 1xtfA1 ASP 216 HA 0.50 0.21 0.52 -0.75 4.63 5.10 1xtfA1 ASP 216 HB2 0.27 0.09 0.15 -0.04 2.71 3.18 1xtfA1 ASP 216 HB3 0.16 -0.08 0.15 -0.04 2.70 2.89 1xtfA1 PRO 217 HA 0.29 0.05 0.37 -0.51 4.44 4.64 1xtfA1 PRO 217 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.20 1xtfA1 PRO 217 HB3 0.17 0.10 0.11 -0.04 2.02 2.36 1xtfA1 PRO 217 HG2 -0.09 0.08 0.03 -0.04 2.03 2.02 1xtfA1 PRO 217 HG3 0.23 0.14 0.08 -0.04 2.03 2.44 1xtfA1 PRO 217 HD2 0.08 0.05 0.16 -0.04 3.68 3.92 1xtfA1 PRO 217 HD3 0.52 0.27 0.29 -0.04 3.65 4.70 1xtfA1 ALA 218 H 0.02 0.14 -0.37 -0.55 8.40 7.65 1xtfA1 ALA 218 HA -0.14 0.10 0.42 -0.75 4.34 3.96 1xtfA1 ALA 218 HB3 -0.41 0.04 -0.03 -0.04 1.41 0.97 1xtfA1 VAL 219 H 0.05 0.40 -0.24 -0.55 8.24 7.90 1xtfA1 VAL 219 HA 0.18 0.09 0.46 -0.75 4.13 4.11 1xtfA1 VAL 219 HB 0.17 0.14 0.10 -0.04 2.12 2.49 1xtfA1 VAL 219 HG13 0.15 -0.00 -0.11 -0.04 0.97 0.97 1xtfA1 VAL 219 HG23 0.28 -0.00 -0.07 -0.04 0.95 1.12 1xtfA1 THR 220 H 0.17 0.26 -0.14 -0.55 8.28 8.03 1xtfA1 THR 220 HA 0.19 0.02 0.32 -0.75 4.39 4.16 1xtfA1 THR 220 HB 0.44 0.16 0.09 -0.04 4.32 4.96 1xtfA1 THR 220 HG23 0.67 -0.00 -0.03 -0.04 1.22 1.82 1xtfA1 LEU 221 H -0.09 0.47 -0.30 -0.55 8.37 7.91 1xtfA1 LEU 221 HA -0.60 0.06 0.50 -0.75 4.35 3.55 1xtfA1 LEU 221 HB2 -0.97 0.02 0.01 -0.04 1.64 0.66 1xtfA1 LEU 221 HB3 -0.44 0.06 0.05 -0.04 1.64 1.27 1xtfA1 LEU 221 HG -0.67 -0.00 -0.24 -0.04 1.64 0.68 1xtfA1 LEU 221 HD13 -0.96 -0.01 -0.07 -0.04 0.93 -0.15 1xtfA1 LEU 221 HD23 -0.79 0.00 -0.14 -0.04 0.89 -0.08 1xtfA1 ALA 222 H -0.22 0.49 -0.24 -0.55 8.40 7.88 1xtfA1 ALA 222 HA -0.49 0.01 0.24 -0.75 4.34 3.34 1xtfA1 ALA 222 HB3 -0.89 0.02 0.08 -0.04 1.41 0.59 1xtfA1 HIS 223 H 0.01 0.61 -0.29 -0.55 8.41 8.20 1xtfA1 HIS 223 HA -0.09 0.02 0.34 -0.75 4.63 4.14 1xtfA1 HIS 223 HB2 0.07 0.04 0.07 -0.04 3.26 3.40 1xtfA1 HIS 223 HB3 0.08 0.14 0.10 -0.04 3.20 3.48 1xtfA1 HIS 223 HD2 0.22 0.03 -0.21 -0.04 6.97 6.97 1xtfA1 HIS 223 HE1 0.27 -0.00 -0.03 -0.04 7.75 7.94 1xtfA1 GLN 224 H 0.06 0.41 -0.18 -0.55 8.47 8.21 1xtfA1 GLN 224 HA 0.13 -0.04 0.39 -0.75 4.36 4.09 1xtfA1 GLN 224 HB2 -0.12 0.15 0.06 -0.04 2.15 2.20 1xtfA1 GLN 224 HB3 -0.00 -0.05 -0.07 -0.04 2.02 1.86 1xtfA1 GLN 224 HG2 0.16 0.19 0.09 -0.04 2.40 2.80 1xtfA1 GLN 224 HG3 0.11 0.03 -0.05 -0.04 2.39 2.44 1xtfA1 GLN 224 HE21 -0.49 0.01 -0.14 -0.04 6.97 6.30 1xtfA1 GLN 224 HE22 0.27 0.01 -0.10 -0.04 7.69 7.83 1xtfA1 LEU 225 H -0.20 0.54 -0.28 -0.55 8.37 7.88 1xtfA1 LEU 225 HA -0.10 0.03 0.40 -0.75 4.35 3.92 1xtfA1 LEU 225 HB2 -0.29 0.11 0.05 -0.04 1.64 1.46 1xtfA1 LEU 225 HB3 -0.18 -0.03 -0.06 -0.04 1.64 1.33 1xtfA1 LEU 225 HG -0.33 0.09 -0.10 -0.04 1.64 1.26 1xtfA1 LEU 225 HD13 -0.46 -0.02 -0.15 -0.04 0.93 0.26 1xtfA1 LEU 225 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.68 1xtfA1 ILE 226 H -0.26 0.53 -0.24 -0.55 8.25 7.74 1xtfA1 ILE 226 HA -0.25 0.04 0.46 -0.75 4.18 3.68 1xtfA1 ILE 226 HB -0.42 0.13 0.18 -0.04 1.89 1.74 1xtfA1 ILE 226 HG12 -0.02 -0.05 -0.11 -0.04 1.49 1.27 1xtfA1 ILE 226 HG13 -0.20 0.19 -0.03 -0.04 1.21 1.13 1xtfA1 ILE 226 HG23 -0.34 0.02 0.00 -0.04 0.93 0.57 1xtfA1 ILE 226 HD13 0.05 0.00 -0.38 -0.04 0.88 0.51 1xtfA1 HIS 227 H -0.32 0.36 -0.16 -0.55 8.41 7.74 1xtfA1 HIS 227 HA -0.24 0.01 0.39 -0.75 4.63 4.04 1xtfA1 HIS 227 HB2 -0.11 0.22 0.18 -0.04 3.26 3.51 1xtfA1 HIS 227 HB3 -0.04 -0.04 -0.02 -0.04 3.20 3.06 1xtfA1 HIS 227 HD2 -0.12 -0.03 -0.05 -0.04 6.97 6.73 1xtfA1 HIS 227 HE1 0.06 -0.08 -0.15 -0.04 7.75 7.54 1xtfA1 ALA 228 H -0.04 0.35 -0.34 -0.55 8.40 7.82 1xtfA1 ALA 228 HA 0.06 -0.02 0.38 -0.75 4.34 4.00 1xtfA1 ALA 228 HB3 0.01 0.05 0.08 -0.04 1.41 1.50 1xtfA1 GLY 229 H -0.10 0.59 -0.13 -0.55 8.43 8.25 1xtfA1 GLY 229 HA2 0.14 0.03 0.39 -0.51 4.01 4.06 1xtfA1 GLY 229 HA3 -0.01 0.07 0.31 -0.51 4.01 3.88 1xtfA1 HIS 230 H -0.23 0.48 -0.14 -0.55 8.41 7.98 1xtfA1 HIS 230 HA 0.00 0.04 0.26 -0.75 4.63 4.18 1xtfA1 HIS 230 HB2 0.02 0.13 0.10 -0.04 3.26 3.47 1xtfA1 HIS 230 HB3 -0.06 -0.12 -0.18 -0.04 3.20 2.80 1xtfA1 HIS 230 HD2 -0.11 -0.07 -0.11 -0.04 6.97 6.64 1xtfA1 HIS 230 HE1 -0.16 -0.08 -0.05 -0.04 7.75 7.41 1xtfA1 ARG 231 H 0.14 0.50 -0.20 -0.55 8.46 8.35 1xtfA1 ARG 231 HA 0.13 -0.02 0.67 -0.75 4.34 4.38 1xtfA1 ARG 231 HB2 0.10 0.14 0.10 -0.04 1.90 2.20 1xtfA1 ARG 231 HB3 0.11 -0.09 0.02 -0.04 1.80 1.80 1xtfA1 ARG 231 HG2 0.10 -0.13 0.01 -0.04 1.67 1.61 1xtfA1 ARG 231 HG3 0.13 0.12 0.06 -0.04 1.67 1.94 1xtfA1 ARG 231 HD2 0.08 0.00 -0.16 -0.04 3.22 3.10 1xtfA1 ARG 231 HD3 0.07 0.01 -0.14 -0.04 3.22 3.12 1xtfA1 LEU 232 H 0.16 0.70 -0.01 -0.55 8.37 8.67 1xtfA1 LEU 232 HA 0.08 -0.04 0.55 -0.75 4.35 4.19 1xtfA1 LEU 232 HB2 0.16 0.04 0.17 -0.04 1.64 1.97 1xtfA1 LEU 232 HB3 -0.06 0.18 0.10 -0.04 1.64 1.82 1xtfA1 LEU 232 HG 0.08 -0.04 0.10 -0.04 1.64 1.74 1xtfA1 LEU 232 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1xtfA1 LEU 232 HD23 0.06 0.09 0.10 -0.04 0.89 1.09 1xtfA1 TYR 233 H 0.34 0.31 -0.38 -0.55 8.29 8.01 1xtfA1 TYR 233 HA 0.15 0.26 0.52 -0.75 4.56 4.73 1xtfA1 TYR 233 HB2 0.15 0.07 0.02 -0.04 3.06 3.25 1xtfA1 TYR 233 HB3 0.33 -0.09 0.05 -0.04 2.98 3.24 1xtfA1 TYR 233 HD2 0.10 0.10 -0.02 -0.04 7.15 7.29 1xtfA1 TYR 233 HE2 -0.02 0.13 -0.10 -0.04 6.85 6.82 1xtfA1 GLY 234 H 0.20 0.29 -0.62 -0.55 8.43 7.75 1xtfA1 GLY 234 HA2 0.17 0.03 0.19 -0.51 4.01 3.89 1xtfA1 GLY 234 HA3 0.25 -0.29 0.17 -0.51 4.01 3.63 1xtfA1 ILE 235 H 0.05 0.64 -0.08 -0.55 8.25 8.31 1xtfA1 ILE 235 HA -1.27 0.17 1.01 -0.75 4.18 3.34 1xtfA1 ILE 235 HB -0.53 -0.11 0.13 -0.04 1.89 1.34 1xtfA1 ILE 235 HG12 0.08 0.12 -0.08 -0.04 1.49 1.57 1xtfA1 ILE 235 HG13 -0.18 -0.06 -0.16 -0.04 1.21 0.76 1xtfA1 ILE 235 HG23 0.13 0.06 -0.20 -0.04 0.93 0.88 1xtfA1 ILE 235 HD13 -0.21 -0.02 -0.07 -0.04 0.88 0.53 1xtfA1 ALA 236 H -0.05 0.47 -0.00 -0.55 8.40 8.27 1xtfA1 ALA 236 HA -0.14 0.04 0.41 -0.75 4.34 3.89 1xtfA1 ALA 236 HB3 0.05 -0.01 -0.07 -0.04 1.41 1.33 1xtfA1 ILE 237 H -0.19 0.11 0.13 -0.55 8.25 7.75 1xtfA1 ILE 237 HA -0.27 0.20 0.82 -0.75 4.18 4.18 1xtfA1 ILE 237 HB -0.40 -0.13 0.03 -0.04 1.89 1.36 1xtfA1 ILE 237 HG12 -0.68 0.06 -0.05 -0.04 1.49 0.77 1xtfA1 ILE 237 HG13 -1.63 -0.05 -0.08 -0.04 1.21 -0.58 1xtfA1 ILE 237 HG23 -0.53 0.04 -0.03 -0.04 0.93 0.36 1xtfA1 ILE 237 HD13 -1.20 0.05 -0.15 -0.04 0.88 -0.47 1xtfA1 ASN 238 H -0.03 0.15 0.12 -0.55 8.53 8.23 1xtfA1 ASN 238 HA 0.02 0.13 0.37 -0.75 4.76 4.53 1xtfA1 ASN 238 HB2 0.05 0.09 0.15 -0.04 2.88 3.13 1xtfA1 ASN 238 HB3 0.04 -0.08 0.13 -0.04 2.79 2.84 1xtfA1 ASN 238 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1xtfA1 ASN 238 HD22 0.04 0.04 0.03 -0.04 7.74 7.81 1xtfA1 PRO 239 HA 0.00 0.06 0.54 -0.51 4.44 4.54 1xtfA1 PRO 239 HB2 0.02 0.04 0.08 -0.04 2.28 2.37 1xtfA1 PRO 239 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 1xtfA1 PRO 239 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1xtfA1 PRO 239 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1xtfA1 PRO 239 HD2 0.02 0.05 0.23 -0.04 3.68 3.93 1xtfA1 PRO 239 HD3 0.01 0.23 0.19 -0.04 3.65 4.04 1xtfA1 ASN 240 H 0.01 0.05 -0.43 -0.55 8.53 7.62 1xtfA1 ASN 240 HA 0.00 0.15 0.48 -0.75 4.76 4.63 1xtfA1 ASN 240 HB2 -0.00 0.02 0.09 -0.04 2.88 2.95 1xtfA1 ASN 240 HB3 0.01 0.00 0.04 -0.04 2.79 2.80 1xtfA1 ASN 240 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 1xtfA1 ASN 240 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1xtfA1 ARG 241 H 0.00 0.38 -0.36 -0.55 8.46 7.93 1xtfA1 ARG 241 HA -0.05 0.07 0.62 -0.75 4.34 4.23 1xtfA1 ARG 241 HB2 0.04 0.08 0.17 -0.04 1.90 2.16 1xtfA1 ARG 241 HB3 0.08 -0.02 0.04 -0.04 1.80 1.86 1xtfA1 ARG 241 HG2 0.06 -0.09 -0.01 -0.04 1.67 1.59 1xtfA1 ARG 241 HG3 0.22 -0.02 0.05 -0.04 1.67 1.88 1xtfA1 ARG 241 HD2 0.02 0.05 -0.10 -0.04 3.22 3.15 1xtfA1 ARG 241 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.22 1xtfA1 VAL 242 H -0.16 0.25 0.18 -0.55 8.24 7.96 1xtfA1 VAL 242 HA -0.14 0.02 0.91 -0.75 4.13 4.17 1xtfA1 VAL 242 HB -0.01 0.04 -0.50 -0.04 2.12 1.61 1xtfA1 VAL 242 HG13 -0.02 0.04 -0.43 -0.04 0.97 0.53 1xtfA1 VAL 242 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.62 1xtfA1 PHE 243 H 0.07 0.80 0.19 -0.55 8.34 8.84 1xtfA1 PHE 243 HA 0.01 0.09 0.94 -0.75 4.62 4.91 1xtfA1 PHE 243 HB2 -0.00 0.01 0.01 -0.04 3.15 3.13 1xtfA1 PHE 243 HB3 0.00 0.17 0.09 -0.04 3.06 3.28 1xtfA1 PHE 243 HD2 -0.06 0.04 -0.01 -0.04 7.28 7.21 1xtfA1 PHE 243 HE2 -0.77 -0.01 0.00 -0.04 7.38 6.56 1xtfA1 PHE 243 HZ -0.59 0.02 -0.06 -0.04 7.32 6.66 1xtfA1 LYS 244 H 0.16 0.08 0.18 -0.55 8.42 8.29 1xtfA1 LYS 244 HA 0.04 0.34 0.89 -0.75 4.32 4.83 1xtfA1 LYS 244 HB2 0.07 -0.06 0.03 -0.04 1.87 1.87 1xtfA1 LYS 244 HB3 0.08 -0.04 0.15 -0.04 1.79 1.93 1xtfA1 LYS 244 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.31 1xtfA1 LYS 244 HG3 -0.02 -0.14 -0.29 -0.04 1.46 0.96 1xtfA1 LYS 244 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 1xtfA1 LYS 244 HD3 -0.01 0.62 0.23 -0.04 1.68 2.48 1xtfA1 LYS 244 HE2 0.05 -0.04 -0.17 -0.04 2.99 2.79 1xtfA1 LYS 244 HE3 0.03 0.01 -0.32 -0.04 2.99 2.66 1xtfA1 VAL 245 H -0.06 0.69 0.26 -0.55 8.24 8.57 1xtfA1 VAL 245 HA -0.42 0.27 1.03 -0.75 4.13 4.26 1xtfA1 VAL 245 HB -0.45 -0.01 0.22 -0.04 2.12 1.84 1xtfA1 VAL 245 HG13 -0.14 0.00 -0.11 -0.04 0.97 0.68 1xtfA1 VAL 245 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1xtfA1 ASN 246 H -0.12 0.06 -0.21 -0.55 8.53 7.72 1xtfA1 ASN 246 HA -0.17 0.44 1.41 -0.75 4.76 5.69 1xtfA1 ASN 246 HB2 -0.08 0.06 -0.07 -0.04 2.88 2.75 1xtfA1 ASN 246 HB3 -0.08 0.08 0.12 -0.04 2.79 2.87 1xtfA1 ASN 246 HD21 -0.06 -0.10 -0.69 -0.04 7.03 6.14 1xtfA1 ASN 246 HD22 -0.09 0.28 -0.61 -0.04 7.74 7.29 1xtfA1 THR 247 H -0.07 0.51 0.15 -0.55 8.28 8.33 1xtfA1 THR 247 HA -0.03 0.06 0.32 -0.75 4.39 3.99 1xtfA1 THR 247 HB -0.02 -0.10 0.21 -0.04 4.32 4.37 1xtfA1 THR 247 HG23 -0.00 0.15 0.14 -0.04 1.22 1.47 1xtfA1 ASN 248 H -0.04 0.14 0.11 -0.55 8.53 8.19 1xtfA1 ASN 248 HA -0.09 0.00 0.34 -0.75 4.76 4.25 1xtfA1 ASN 248 HB2 -0.06 -0.00 0.05 -0.04 2.88 2.83 1xtfA1 ASN 248 HB3 -0.08 0.04 0.22 -0.04 2.79 2.92 1xtfA1 ASN 248 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 1xtfA1 ASN 248 HD22 -0.04 0.02 0.05 -0.04 7.74 7.72 1xtfA1 ALA 249 H -0.19 0.20 -0.00 -0.55 8.40 7.87 1xtfA1 ALA 249 HA -0.52 0.03 0.56 -0.75 4.34 3.65 1xtfA1 ALA 249 HB3 -0.13 0.02 0.07 -0.04 1.41 1.33 1xtfA1 TYR 250 H -0.29 0.16 0.19 -0.55 8.29 7.81 1xtfA1 TYR 250 HA -0.16 0.18 0.94 -0.75 4.56 4.77 1xtfA1 TYR 250 HB2 -0.03 0.06 -0.01 -0.04 3.06 3.03 1xtfA1 TYR 250 HB3 -0.24 -0.04 0.07 -0.04 2.98 2.73 1xtfA1 TYR 250 HD2 -0.08 0.06 -0.09 -0.04 7.15 6.99 1xtfA1 TYR 250 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.73 1xtfA1 TYR 251 H -0.30 0.11 0.10 -0.55 8.29 7.64 1xtfA1 TYR 251 HA 0.05 0.09 0.34 -0.75 4.56 4.29 1xtfA1 TYR 251 HB2 0.04 -0.08 0.24 -0.04 3.06 3.21 1xtfA1 TYR 251 HB3 0.05 0.08 0.14 -0.04 2.98 3.21 1xtfA1 TYR 251 HD2 0.05 0.05 -0.09 -0.04 7.15 7.12 1xtfA1 TYR 251 HE2 0.01 0.03 -0.00 -0.04 6.85 6.85 1xtfA1 GLU 252 H 0.07 0.16 0.10 -0.55 8.60 8.39 1xtfA1 GLU 252 HA -0.03 0.03 0.31 -0.75 4.29 3.86 1xtfA1 GLU 252 HB2 0.21 0.14 -0.42 -0.04 2.09 1.98 1xtfA1 GLU 252 HB3 0.09 0.06 -0.01 -0.04 1.99 2.09 1xtfA1 GLU 252 HG2 0.09 0.02 -0.05 -0.04 2.34 2.36 1xtfA1 GLU 252 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1xtfA1 MET 253 H 0.13 -0.20 -1.27 -0.55 8.47 6.59 1xtfA1 MET 253 HA 0.06 -0.03 0.11 -0.75 4.52 3.90 1xtfA1 MET 253 HB2 0.01 0.24 0.07 -0.04 2.15 2.44 1xtfA1 MET 253 HB3 0.02 0.04 0.04 -0.04 2.03 2.08 1xtfA1 MET 253 HG2 0.02 -0.01 -0.14 -0.04 2.63 2.45 1xtfA1 MET 253 HG3 0.01 -0.19 -0.32 -0.04 2.56 2.02 1xtfA1 MET 253 HE3 -0.06 -0.01 0.03 -0.04 2.10 2.03 1xtfA1 SER 254 H 0.06 0.09 -0.20 -0.55 8.46 7.87 1xtfA1 SER 254 HA 0.03 0.16 0.45 -0.75 4.49 4.37 1xtfA1 SER 254 HB2 0.06 0.01 0.05 -0.04 3.95 4.03 1xtfA1 SER 254 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1xtfA1 GLY 255 H 0.02 0.11 0.10 -0.55 8.43 8.11 1xtfA1 GLY 255 HA2 -0.00 0.04 0.39 -0.51 4.01 3.93 1xtfA1 GLY 255 HA3 -0.02 -0.04 0.40 -0.51 4.01 3.85 1xtfA1 LEU 256 H -0.00 -0.03 0.04 -0.55 8.37 7.83 1xtfA1 LEU 256 HA 0.02 0.23 1.04 -0.75 4.35 4.88 1xtfA1 LEU 256 HB2 -0.02 -0.09 -0.04 -0.04 1.64 1.45 1xtfA1 LEU 256 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1xtfA1 LEU 256 HG 0.03 0.05 -0.32 -0.04 1.64 1.36 1xtfA1 LEU 256 HD13 0.02 0.00 -0.07 -0.04 0.93 0.85 1xtfA1 LEU 256 HD23 0.06 0.02 0.02 -0.04 0.89 0.95 1xtfA1 GLU 257 H 0.03 0.35 0.00 -0.55 8.60 8.44 1xtfA1 GLU 257 HA 0.04 0.32 0.98 -0.75 4.29 4.88 1xtfA1 GLU 257 HB2 0.02 0.01 -0.22 -0.04 2.09 1.86 1xtfA1 GLU 257 HB3 0.04 -0.10 -0.33 -0.04 1.99 1.55 1xtfA1 GLU 257 HG2 0.04 -0.26 -0.18 -0.04 2.34 1.90 1xtfA1 GLU 257 HG3 0.03 0.09 -0.37 -0.04 2.34 2.06 1xtfA1 VAL 258 H 0.06 0.37 0.17 -0.55 8.24 8.29 1xtfA1 VAL 258 HA 0.06 0.11 0.74 -0.75 4.13 4.29 1xtfA1 VAL 258 HB 0.07 0.02 0.05 -0.04 2.12 2.23 1xtfA1 VAL 258 HG13 -0.06 0.04 -0.04 -0.04 0.97 0.87 1xtfA1 VAL 258 HG23 0.08 0.00 -0.08 -0.04 0.95 0.91 1xtfA1 SER 259 H 0.02 0.12 0.18 -0.55 8.46 8.24 1xtfA1 SER 259 HA 0.02 0.17 0.55 -0.75 4.49 4.48 1xtfA1 SER 259 HB2 0.03 0.09 0.19 -0.04 3.95 4.22 1xtfA1 SER 259 HB3 0.03 0.15 0.18 -0.04 3.93 4.25 1xtfA1 PHE 260 H 0.13 0.73 0.33 -0.55 8.34 8.97 1xtfA1 PHE 260 HA 0.31 0.04 0.39 -0.75 4.62 4.60 1xtfA1 PHE 260 HB2 -0.16 0.03 -0.01 -0.04 3.15 2.98 1xtfA1 PHE 260 HB3 -0.06 0.02 0.08 -0.04 3.06 3.06 1xtfA1 PHE 260 HD2 0.12 -0.05 -0.01 -0.04 7.28 7.29 1xtfA1 PHE 260 HE2 0.29 0.04 -0.12 -0.04 7.38 7.55 1xtfA1 PHE 260 HZ 0.20 0.02 -0.06 -0.04 7.32 7.43 1xtfA1 GLU 261 H 0.06 0.17 -0.12 -0.55 8.60 8.17 1xtfA1 GLU 261 HA -0.07 0.11 0.37 -0.75 4.29 3.95 1xtfA1 GLU 261 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 1xtfA1 GLU 261 HB3 0.14 0.03 -0.04 -0.04 1.99 2.07 1xtfA1 GLU 261 HG2 -0.10 -0.01 0.14 -0.04 2.34 2.33 1xtfA1 GLU 261 HG3 0.03 0.08 0.07 -0.04 2.34 2.48 1xtfA1 GLU 262 H 0.03 0.10 -0.26 -0.55 8.60 7.92 1xtfA1 GLU 262 HA -0.00 0.08 0.46 -0.75 4.29 4.07 1xtfA1 GLU 262 HB2 -0.25 0.09 0.09 -0.04 2.09 1.98 1xtfA1 GLU 262 HB3 -0.97 -0.00 -0.07 -0.04 1.99 0.90 1xtfA1 GLU 262 HG2 -0.07 -0.02 0.08 -0.04 2.34 2.28 1xtfA1 GLU 262 HG3 -0.33 0.02 0.07 -0.04 2.34 2.06 1xtfA1 LEU 263 H 0.03 0.50 -0.10 -0.55 8.37 8.25 1xtfA1 LEU 263 HA -0.03 -0.02 0.40 -0.75 4.35 3.95 1xtfA1 LEU 263 HB2 0.19 0.06 0.06 -0.04 1.64 1.91 1xtfA1 LEU 263 HB3 0.11 0.08 -0.04 -0.04 1.64 1.74 1xtfA1 LEU 263 HG 0.06 0.03 -0.09 -0.04 1.64 1.60 1xtfA1 LEU 263 HD13 0.24 -0.02 -0.16 -0.04 0.93 0.96 1xtfA1 LEU 263 HD23 0.11 0.02 -0.01 -0.04 0.89 0.97 1xtfA1 ARG 264 H 0.16 0.49 -0.24 -0.55 8.46 8.32 1xtfA1 ARG 264 HA 0.09 0.02 0.49 -0.75 4.34 4.18 1xtfA1 ARG 264 HB2 0.17 -0.07 0.09 -0.04 1.90 2.05 1xtfA1 ARG 264 HB3 0.10 0.13 0.15 -0.04 1.80 2.13 1xtfA1 ARG 264 HG2 0.03 0.04 -0.37 -0.04 1.67 1.33 1xtfA1 ARG 264 HG3 -0.04 0.29 0.05 -0.04 1.67 1.93 1xtfA1 ARG 264 HD2 -0.38 -0.09 0.01 -0.04 3.22 2.72 1xtfA1 ARG 264 HD3 -0.66 0.05 0.00 -0.04 3.22 2.57 1xtfA1 THR 265 H 0.02 0.30 -0.13 -0.55 8.28 7.91 1xtfA1 THR 265 HA -0.06 0.19 0.49 -0.75 4.39 4.26 1xtfA1 THR 265 HB -0.15 -0.04 0.21 -0.04 4.32 4.30 1xtfA1 THR 265 HG23 -0.85 -0.03 -0.04 -0.04 1.22 0.25 1xtfA1 PHE 266 H 0.11 0.63 -0.06 -0.55 8.34 8.47 1xtfA1 PHE 266 HA 0.13 -0.09 0.52 -0.75 4.62 4.42 1xtfA1 PHE 266 HB2 0.07 0.00 0.10 -0.04 3.15 3.28 1xtfA1 PHE 266 HB3 0.01 0.09 0.10 -0.04 3.06 3.22 1xtfA1 PHE 266 HD2 0.22 0.21 -0.19 -0.04 7.28 7.48 1xtfA1 PHE 266 HE2 0.09 0.02 -0.14 -0.04 7.38 7.31 1xtfA1 PHE 266 HZ 0.06 0.26 -0.38 -0.04 7.32 7.22 1xtfA1 GLY 267 H 0.17 0.53 -0.20 -0.55 8.43 8.38 1xtfA1 GLY 267 HA2 0.06 0.14 0.33 -0.51 4.01 4.03 1xtfA1 GLY 267 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1xtfA1 GLY 268 H -0.04 0.17 0.18 -0.55 8.43 8.18 1xtfA1 GLY 268 HA2 -0.10 0.08 0.36 -0.51 4.01 3.84 1xtfA1 GLY 268 HA3 0.03 0.06 0.42 -0.51 4.01 4.01 1xtfA1 HIS 269 H 0.05 0.20 0.21 -0.55 8.41 8.32 1xtfA1 HIS 269 HA -0.06 0.07 0.39 -0.75 4.63 4.27 1xtfA1 HIS 269 HB2 0.08 0.06 0.14 -0.04 3.26 3.50 1xtfA1 HIS 269 HB3 -0.00 0.02 0.08 -0.04 3.20 3.25 1xtfA1 HIS 269 HD2 0.05 0.04 0.06 -0.04 6.97 7.07 1xtfA1 HIS 269 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 1xtfA1 ASP 270 H 0.23 0.35 -0.38 -0.55 8.40 8.05 1xtfA1 ASP 270 HA 0.15 0.12 0.70 -0.75 4.63 4.85 1xtfA1 ASP 270 HB2 0.24 0.24 0.06 -0.04 2.71 3.21 1xtfA1 ASP 270 HB3 0.18 -0.04 0.12 -0.04 2.70 2.92 1xtfA1 ALA 271 H 0.02 0.65 -0.36 -0.55 8.40 8.17 1xtfA1 ALA 271 HA 0.01 0.10 0.53 -0.75 4.34 4.23 1xtfA1 ALA 271 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1xtfA1 LYS 272 H -0.30 0.22 -0.64 -0.55 8.42 7.14 1xtfA1 LYS 272 HA -0.18 0.19 0.71 -0.75 4.32 4.29 1xtfA1 LYS 272 HB2 -0.42 0.17 0.03 -0.04 1.87 1.61 1xtfA1 LYS 272 HB3 -0.33 -0.02 0.03 -0.04 1.79 1.43 1xtfA1 LYS 272 HG2 -0.13 0.01 -0.13 -0.04 1.46 1.16 1xtfA1 LYS 272 HG3 -0.12 -0.02 -0.01 -0.04 1.46 1.27 1xtfA1 LYS 272 HD2 -0.11 -0.04 0.04 -0.04 1.69 1.55 1xtfA1 LYS 272 HD3 -0.12 0.09 0.04 -0.04 1.68 1.64 1xtfA1 LYS 272 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1xtfA1 LYS 272 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.85 1xtfA1 PHE 273 H -0.19 0.26 -0.32 -0.55 8.34 7.54 1xtfA1 PHE 273 HA -0.12 0.13 0.58 -0.75 4.62 4.45 1xtfA1 PHE 273 HB2 -0.07 0.09 0.00 -0.04 3.15 3.14 1xtfA1 PHE 273 HB3 -0.06 0.03 0.09 -0.04 3.06 3.08 1xtfA1 PHE 273 HD2 -0.02 0.05 0.03 -0.04 7.28 7.29 1xtfA1 PHE 273 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.28 1xtfA1 PHE 273 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 1xtfA1 ILE 274 H -0.23 0.20 -0.61 -0.55 8.25 7.06 1xtfA1 ILE 274 HA -1.53 0.07 0.68 -0.75 4.18 2.64 1xtfA1 ILE 274 HB -0.25 0.18 0.01 -0.04 1.89 1.78 1xtfA1 ILE 274 HG12 -0.35 -0.03 -0.09 -0.04 1.49 0.97 1xtfA1 ILE 274 HG13 -0.13 -0.03 -0.15 -0.04 1.21 0.86 1xtfA1 ILE 274 HG23 -0.62 -0.01 -0.27 -0.04 0.93 -0.01 1xtfA1 ILE 274 HD13 0.19 -0.00 -0.08 -0.04 0.88 0.95 1xtfA1 ASP 275 H -1.43 0.15 0.10 -0.55 8.40 6.67 1xtfA1 ASP 275 HA -0.18 0.05 0.34 -0.75 4.63 4.09 1xtfA1 ASP 275 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 1xtfA1 ASP 275 HB3 0.10 -0.03 0.13 -0.04 2.70 2.86 1xtfA1 SER 276 H -0.07 0.16 0.20 -0.55 8.46 8.20 1xtfA1 SER 276 HA -0.02 0.19 0.41 -0.75 4.49 4.31 1xtfA1 SER 276 HB2 -0.02 -0.08 0.16 -0.04 3.95 3.97 1xtfA1 SER 276 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 1xtfA1 LEU 277 H 0.01 0.10 -0.05 -0.55 8.37 7.88 1xtfA1 LEU 277 HA 0.03 0.11 0.41 -0.75 4.35 4.14 1xtfA1 LEU 277 HB2 0.03 -0.06 0.11 -0.04 1.64 1.68 1xtfA1 LEU 277 HB3 0.02 0.06 -0.01 -0.04 1.64 1.67 1xtfA1 LEU 277 HG 0.01 -0.04 0.07 -0.04 1.64 1.64 1xtfA1 LEU 277 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1xtfA1 LEU 277 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1xtfA1 GLN 278 H 0.08 0.08 -0.16 -0.55 8.47 7.93 1xtfA1 GLN 278 HA 0.08 0.03 0.36 -0.75 4.36 4.07 1xtfA1 GLN 278 HB2 0.23 0.08 0.03 -0.04 2.15 2.45 1xtfA1 GLN 278 HB3 0.39 0.05 -0.03 -0.04 2.02 2.39 1xtfA1 GLN 278 HG2 0.10 0.02 0.05 -0.04 2.40 2.53 1xtfA1 GLN 278 HG3 0.13 -0.08 0.06 -0.04 2.39 2.45 1xtfA1 GLN 278 HE21 0.24 0.06 0.04 -0.04 6.97 7.27 1xtfA1 GLN 278 HE22 0.19 -0.05 0.04 -0.04 7.69 7.83 1xtfA1 GLU 279 H 0.14 0.38 -0.55 -0.55 8.60 8.03 1xtfA1 GLU 279 HA 0.65 0.01 0.39 -0.75 4.29 4.59 1xtfA1 GLU 279 HB2 0.11 0.11 0.01 -0.04 2.09 2.28 1xtfA1 GLU 279 HB3 0.13 0.18 0.16 -0.04 1.99 2.41 1xtfA1 GLU 279 HG2 0.24 -0.04 -0.12 -0.04 2.34 2.38 1xtfA1 GLU 279 HG3 0.42 -0.02 0.00 -0.04 2.34 2.70 1xtfA1 ASN 280 H 0.12 0.50 -0.02 -0.55 8.53 8.57 1xtfA1 ASN 280 HA 0.09 0.01 0.42 -0.75 4.76 4.54 1xtfA1 ASN 280 HB2 0.05 0.05 0.15 -0.04 2.88 3.09 1xtfA1 ASN 280 HB3 0.04 0.02 0.16 -0.04 2.79 2.97 1xtfA1 ASN 280 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1xtfA1 ASN 280 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1xtfA1 GLU 281 H 0.06 0.60 -0.06 -0.55 8.60 8.65 1xtfA1 GLU 281 HA -0.02 0.00 0.43 -0.75 4.29 3.95 1xtfA1 GLU 281 HB2 -0.10 0.09 0.16 -0.04 2.09 2.20 1xtfA1 GLU 281 HB3 -0.22 -0.02 -0.01 -0.04 1.99 1.70 1xtfA1 GLU 281 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.24 1xtfA1 GLU 281 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1xtfA1 PHE 282 H 0.20 0.53 -0.15 -0.55 8.34 8.36 1xtfA1 PHE 282 HA -0.01 -0.01 0.46 -0.75 4.62 4.31 1xtfA1 PHE 282 HB2 0.25 0.15 0.18 -0.04 3.15 3.68 1xtfA1 PHE 282 HB3 0.30 0.05 -0.01 -0.04 3.06 3.37 1xtfA1 PHE 282 HD2 0.14 0.08 0.01 -0.04 7.28 7.48 1xtfA1 PHE 282 HE2 0.03 -0.03 0.01 -0.04 7.38 7.35 1xtfA1 PHE 282 HZ -0.02 -0.06 0.03 -0.04 7.32 7.23 1xtfA1 ARG 283 H 0.23 0.46 -0.15 -0.55 8.46 8.45 1xtfA1 ARG 283 HA -0.34 0.06 0.39 -0.75 4.34 3.70 1xtfA1 ARG 283 HB2 -0.05 0.05 0.10 -0.04 1.90 1.96 1xtfA1 ARG 283 HB3 -0.01 0.12 0.14 -0.04 1.80 2.01 1xtfA1 ARG 283 HG2 -0.08 -0.03 -0.20 -0.04 1.67 1.32 1xtfA1 ARG 283 HG3 -0.63 -0.01 0.04 -0.04 1.67 1.02 1xtfA1 ARG 283 HD2 -0.10 0.01 -0.02 -0.04 3.22 3.07 1xtfA1 ARG 283 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1xtfA1 LEU 284 H 0.03 0.40 -0.32 -0.55 8.37 7.93 1xtfA1 LEU 284 HA -0.03 0.01 0.45 -0.75 4.35 4.03 1xtfA1 LEU 284 HB2 -0.01 0.13 0.16 -0.04 1.64 1.87 1xtfA1 LEU 284 HB3 0.01 0.06 0.09 -0.04 1.64 1.75 1xtfA1 LEU 284 HG -0.02 -0.03 0.00 -0.04 1.64 1.55 1xtfA1 LEU 284 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1xtfA1 LEU 284 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.75 1xtfA1 TYR 285 H 0.08 0.66 0.07 -0.55 8.29 8.55 1xtfA1 TYR 285 HA -0.11 -0.03 0.47 -0.75 4.56 4.13 1xtfA1 TYR 285 HB2 -0.21 -0.03 0.14 -0.04 3.06 2.93 1xtfA1 TYR 285 HB3 -0.26 0.12 0.26 -0.04 2.98 3.05 1xtfA1 TYR 285 HD2 -0.68 0.02 -0.04 -0.04 7.15 6.41 1xtfA1 TYR 285 HE2 -0.10 0.11 0.05 -0.04 6.85 6.87 1xtfA1 TYR 286 H 0.09 0.75 -0.09 -0.55 8.29 8.48 1xtfA1 TYR 286 HA 0.05 0.05 0.45 -0.75 4.56 4.36 1xtfA1 TYR 286 HB2 0.18 0.05 0.09 -0.04 3.06 3.34 1xtfA1 TYR 286 HB3 0.10 0.02 -0.02 -0.04 2.98 3.04 1xtfA1 TYR 286 HD2 0.34 -0.04 -0.06 -0.04 7.15 7.34 1xtfA1 TYR 286 HE2 0.20 0.06 -0.07 -0.04 6.85 7.01 1xtfA1 TYR 287 H 0.02 0.50 -0.21 -0.55 8.29 8.05 1xtfA1 TYR 287 HA -1.17 0.02 0.42 -0.75 4.56 3.08 1xtfA1 TYR 287 HB2 -0.72 0.03 0.15 -0.04 3.06 2.48 1xtfA1 TYR 287 HB3 -0.30 0.14 0.23 -0.04 2.98 3.01 1xtfA1 TYR 287 HD2 -0.74 0.05 -0.04 -0.04 7.15 6.38 1xtfA1 TYR 287 HE2 -0.15 -0.02 -0.04 -0.04 6.85 6.60 1xtfA1 ASN 288 H -0.12 0.50 -0.32 -0.55 8.53 8.05 1xtfA1 ASN 288 HA -0.35 -0.02 0.52 -0.75 4.76 4.16 1xtfA1 ASN 288 HB2 -0.21 0.24 0.23 -0.04 2.88 3.10 1xtfA1 ASN 288 HB3 -0.19 -0.07 0.02 -0.04 2.79 2.51 1xtfA1 ASN 288 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.90 1xtfA1 ASN 288 HD22 -0.07 -0.00 0.01 -0.04 7.74 7.63 1xtfA1 LYS 289 H -0.17 0.47 -0.05 -0.55 8.42 8.11 1xtfA1 LYS 289 HA -0.10 -0.04 0.46 -0.75 4.32 3.88 1xtfA1 LYS 289 HB2 0.25 0.17 0.12 -0.04 1.87 2.36 1xtfA1 LYS 289 HB3 0.17 0.17 -0.19 -0.04 1.79 1.90 1xtfA1 LYS 289 HG2 -0.49 0.12 0.07 -0.04 1.46 1.12 1xtfA1 LYS 289 HG3 0.06 0.04 -0.02 -0.04 1.46 1.50 1xtfA1 LYS 289 HD2 -0.07 0.06 0.14 -0.04 1.69 1.78 1xtfA1 LYS 289 HD3 -0.18 -0.09 0.07 -0.04 1.68 1.45 1xtfA1 LYS 289 HE2 -0.65 -0.03 0.04 -0.04 2.99 2.32 1xtfA1 LYS 289 HE3 -0.21 0.07 0.09 -0.04 2.99 2.90 1xtfA1 PHE 290 H 0.13 0.52 -0.32 -0.55 8.34 8.12 1xtfA1 PHE 290 HA -0.29 0.09 0.43 -0.75 4.62 4.09 1xtfA1 PHE 290 HB2 -0.26 0.13 0.16 -0.04 3.15 3.13 1xtfA1 PHE 290 HB3 -0.13 -0.09 0.01 -0.04 3.06 2.81 1xtfA1 PHE 290 HD2 0.27 -0.08 -0.04 -0.04 7.28 7.39 1xtfA1 PHE 290 HE2 0.45 0.05 -0.02 -0.04 7.38 7.82 1xtfA1 PHE 290 HZ 0.50 0.04 -0.03 -0.04 7.32 7.79 1xtfA1 LYS 291 H -0.24 0.37 -0.29 -0.55 8.42 7.71 1xtfA1 LYS 291 HA -0.19 -0.04 0.52 -0.75 4.32 3.86 1xtfA1 LYS 291 HB2 -0.30 0.19 0.27 -0.04 1.87 1.98 1xtfA1 LYS 291 HB3 -0.20 -0.08 0.05 -0.04 1.79 1.52 1xtfA1 LYS 291 HG2 -0.35 -0.13 0.10 -0.04 1.46 1.03 1xtfA1 LYS 291 HG3 -0.83 0.18 0.10 -0.04 1.46 0.87 1xtfA1 LYS 291 HD2 -0.76 -0.05 0.01 -0.04 1.69 0.85 1xtfA1 LYS 291 HD3 -0.70 0.02 -0.04 -0.04 1.68 0.92 1xtfA1 LYS 291 HE2 -0.17 0.03 0.03 -0.04 2.99 2.84 1xtfA1 LYS 291 HE3 -0.13 -0.05 0.03 -0.04 2.99 2.81 1xtfA1 ASP 292 H -0.14 0.58 -0.09 -0.55 8.40 8.20 1xtfA1 ASP 292 HA -0.09 -0.02 0.44 -0.75 4.63 4.21 1xtfA1 ASP 292 HB2 -0.09 0.25 0.19 -0.04 2.71 3.01 1xtfA1 ASP 292 HB3 -0.06 -0.07 0.05 -0.04 2.70 2.58 1xtfA1 ILE 293 H -0.22 0.50 -0.21 -0.55 8.25 7.76 1xtfA1 ILE 293 HA -0.41 -0.01 0.43 -0.75 4.18 3.44 1xtfA1 ILE 293 HB -0.67 0.15 0.15 -0.04 1.89 1.47 1xtfA1 ILE 293 HG12 -0.77 -0.12 -0.01 -0.04 1.49 0.55 1xtfA1 ILE 293 HG13 -0.29 0.18 0.08 -0.04 1.21 1.14 1xtfA1 ILE 293 HG23 -1.13 -0.01 -0.12 -0.04 0.93 -0.37 1xtfA1 ILE 293 HD13 -0.71 -0.02 -0.15 -0.04 0.88 -0.05 1xtfA1 ALA 294 H -0.20 0.52 -0.22 -0.55 8.40 7.96 1xtfA1 ALA 294 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1xtfA1 ALA 294 HB3 -0.02 0.06 0.00 -0.04 1.41 1.41 1xtfA1 SER 295 H -0.07 0.46 -0.24 -0.55 8.46 8.07 1xtfA1 SER 295 HA -0.00 0.00 0.48 -0.75 4.49 4.22 1xtfA1 SER 295 HB2 -0.02 -0.08 0.07 -0.04 3.95 3.88 1xtfA1 SER 295 HB3 -0.04 0.01 0.13 -0.04 3.93 3.99 1xtfA1 THR 296 H -0.05 0.60 -0.08 -0.55 8.28 8.20 1xtfA1 THR 296 HA 0.04 0.01 0.39 -0.75 4.39 4.08 1xtfA1 THR 296 HB -0.04 0.13 0.18 -0.04 4.32 4.55 1xtfA1 THR 296 HG23 0.18 -0.01 -0.09 -0.04 1.22 1.26 1xtfA1 LEU 297 H 0.04 0.60 -0.15 -0.55 8.37 8.31 1xtfA1 LEU 297 HA 0.16 -0.02 0.36 -0.75 4.35 4.10 1xtfA1 LEU 297 HB2 0.30 0.12 0.14 -0.04 1.64 2.15 1xtfA1 LEU 297 HB3 0.40 -0.07 0.02 -0.04 1.64 1.95 1xtfA1 LEU 297 HG 0.08 0.16 0.01 -0.04 1.64 1.85 1xtfA1 LEU 297 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.94 1xtfA1 LEU 297 HD23 0.34 -0.03 -0.03 -0.04 0.89 1.12 1xtfA1 ASN 298 H 0.05 0.47 -0.19 -0.55 8.53 8.31 1xtfA1 ASN 298 HA -0.10 -0.02 0.46 -0.75 4.76 4.35 1xtfA1 ASN 298 HB2 -0.00 0.10 0.26 -0.04 2.88 3.20 1xtfA1 ASN 298 HB3 -0.03 -0.09 0.06 -0.04 2.79 2.68 1xtfA1 ASN 298 HD21 0.04 0.31 0.13 -0.04 7.03 7.47 1xtfA1 ASN 298 HD22 0.00 -0.07 0.01 -0.04 7.74 7.64 1xtfA1 LYS 299 H 0.02 0.58 -0.19 -0.55 8.42 8.27 1xtfA1 LYS 299 HA -0.00 0.07 0.68 -0.75 4.32 4.31 1xtfA1 LYS 299 HB2 0.02 0.14 0.10 -0.04 1.87 2.09 1xtfA1 LYS 299 HB3 0.01 -0.12 0.12 -0.04 1.79 1.76 1xtfA1 LYS 299 HG2 0.00 -0.08 0.01 -0.04 1.46 1.35 1xtfA1 LYS 299 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.30 1xtfA1 LYS 299 HD2 0.00 0.07 -0.09 -0.04 1.69 1.64 1xtfA1 LYS 299 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.55 1xtfA1 LYS 299 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1xtfA1 LYS 299 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xtfA1 ALA 300 H 0.03 0.36 -0.43 -0.55 8.40 7.81 1xtfA1 ALA 300 HA 0.04 -0.02 0.49 -0.75 4.34 4.10 1xtfA1 ALA 300 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1xtfA1 LYS 301 H 0.03 0.60 0.50 -0.55 8.42 9.00 1xtfA1 LYS 301 HA 0.02 0.17 0.94 -0.75 4.32 4.69 1xtfA1 LYS 301 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1xtfA1 LYS 301 HB3 0.02 -0.09 0.10 -0.04 1.79 1.77 1xtfA1 LYS 301 HG2 0.01 0.26 -0.09 -0.04 1.46 1.61 1xtfA1 LYS 301 HG3 0.01 -0.10 0.02 -0.04 1.46 1.35 1xtfA1 LYS 301 HD2 0.01 -0.11 0.03 -0.04 1.69 1.58 1xtfA1 LYS 301 HD3 0.00 0.16 -0.04 -0.04 1.68 1.76 1xtfA1 LYS 301 HE2 -0.00 0.13 -0.13 -0.04 2.99 2.95 1xtfA1 LYS 301 HE3 0.00 -0.10 -0.02 -0.04 2.99 2.83 1xtfA1 SER 302 H 0.04 0.46 0.40 -0.55 8.46 8.82 1xtfA1 SER 302 HA 0.04 0.18 0.88 -0.75 4.49 4.84 1xtfA1 SER 302 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 1xtfA1 SER 302 HB3 0.03 0.06 -0.13 -0.04 3.93 3.85 1xtfA1 ILE 303 H 0.07 0.25 0.22 -0.55 8.25 8.24 1xtfA1 ILE 303 HA 0.14 0.21 0.88 -0.75 4.18 4.66 1xtfA1 ILE 303 HB 0.11 -0.01 -0.22 -0.04 1.89 1.72 1xtfA1 ILE 303 HG12 0.35 0.16 -0.18 -0.04 1.49 1.78 1xtfA1 ILE 303 HG13 0.38 0.10 0.10 -0.04 1.21 1.74 1xtfA1 ILE 303 HG23 0.09 -0.03 -0.06 -0.04 0.93 0.89 1xtfA1 ILE 303 HD13 0.07 -0.01 -0.30 -0.04 0.88 0.60 1xtfA1 VAL 304 H 0.17 0.58 0.34 -0.55 8.24 8.78 1xtfA1 VAL 304 HA 0.06 0.13 0.88 -0.75 4.13 4.45 1xtfA1 VAL 304 HB -0.03 -0.04 0.17 -0.04 2.12 2.18 1xtfA1 VAL 304 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.86 1xtfA1 VAL 304 HG23 0.02 0.01 -0.08 -0.04 0.95 0.85 1xtfA1 GLY 305 H 0.05 0.15 0.17 -0.55 8.43 8.25 1xtfA1 GLY 305 HA2 0.04 -0.02 0.37 -0.51 4.01 3.88 1xtfA1 GLY 305 HA3 0.15 0.20 0.86 -0.51 4.01 4.71 1xtfA1 THR 306 H 0.06 0.04 0.18 -0.55 8.28 8.00 1xtfA1 THR 306 HA 0.04 0.32 1.04 -0.75 4.39 5.03 1xtfA1 THR 306 HB 0.02 0.05 0.04 -0.04 4.32 4.38 1xtfA1 THR 306 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.14 1xtfA1 THR 307 H 0.05 -0.03 0.13 -0.55 8.28 7.88 1xtfA1 THR 307 HA -0.01 0.20 0.70 -0.75 4.39 4.52 1xtfA1 THR 307 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 1xtfA1 THR 307 HG23 -0.09 0.01 -0.17 -0.04 1.22 0.92 1xtfA1 ALA 308 H 0.07 -0.01 -0.03 -0.55 8.40 7.89 1xtfA1 ALA 308 HA -0.19 0.09 0.60 -0.75 4.34 4.10 1xtfA1 ALA 308 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1xtfA1 SER 309 H -0.05 0.10 0.17 -0.55 8.46 8.14 1xtfA1 SER 309 HA 0.04 0.23 0.61 -0.75 4.49 4.61 1xtfA1 SER 309 HB2 0.03 0.04 0.10 -0.04 3.95 4.07 1xtfA1 SER 309 HB3 0.00 0.13 0.09 -0.04 3.93 4.12 1xtfA1 LEU 310 H 0.05 0.22 0.10 -0.55 8.37 8.19 1xtfA1 LEU 310 HA 0.03 0.10 0.28 -0.75 4.35 4.02 1xtfA1 LEU 310 HB2 0.05 0.03 -0.03 -0.04 1.64 1.65 1xtfA1 LEU 310 HB3 0.04 -0.06 0.10 -0.04 1.64 1.68 1xtfA1 LEU 310 HG 0.04 0.00 -0.31 -0.04 1.64 1.34 1xtfA1 LEU 310 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1xtfA1 LEU 310 HD23 0.03 0.06 -0.31 -0.04 0.89 0.63 1xtfA1 GLN 311 H 0.04 0.12 -0.06 -0.55 8.47 8.03 1xtfA1 GLN 311 HA 0.05 0.14 0.38 -0.75 4.36 4.17 1xtfA1 GLN 311 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 1xtfA1 GLN 311 HB3 0.05 -0.05 0.00 -0.04 2.02 1.98 1xtfA1 GLN 311 HG2 0.04 0.00 -0.15 -0.04 2.40 2.25 1xtfA1 GLN 311 HG3 0.04 0.05 0.04 -0.04 2.39 2.48 1xtfA1 GLN 311 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 1xtfA1 GLN 311 HE22 0.00 0.05 0.00 -0.04 7.69 7.71 1xtfA1 TYR 312 H 0.13 0.01 -0.51 -0.55 8.29 7.37 1xtfA1 TYR 312 HA -0.05 0.06 0.40 -0.75 4.56 4.21 1xtfA1 TYR 312 HB2 -0.05 -0.06 0.10 -0.04 3.06 3.01 1xtfA1 TYR 312 HB3 -0.09 0.21 0.18 -0.04 2.98 3.23 1xtfA1 TYR 312 HD2 -0.13 0.00 -0.08 -0.04 7.15 6.90 1xtfA1 TYR 312 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.69 1xtfA1 MET 313 H -0.01 0.51 -0.03 -0.55 8.47 8.40 1xtfA1 MET 313 HA -0.46 0.02 0.39 -0.75 4.52 3.71 1xtfA1 MET 313 HB2 -0.17 0.09 0.11 -0.04 2.15 2.13 1xtfA1 MET 313 HB3 -0.27 -0.00 -0.04 -0.04 2.03 1.67 1xtfA1 MET 313 HG2 -0.41 -0.03 -0.08 -0.04 2.63 2.07 1xtfA1 MET 313 HG3 -1.37 -0.00 -0.08 -0.04 2.56 1.08 1xtfA1 MET 313 HE3 -0.05 -0.01 -0.10 -0.04 2.10 1.89 1xtfA1 LYS 314 H 0.02 0.70 -0.08 -0.55 8.42 8.51 1xtfA1 LYS 314 HA 0.28 0.02 0.37 -0.75 4.32 4.23 1xtfA1 LYS 314 HB2 0.16 0.04 0.11 -0.04 1.87 2.14 1xtfA1 LYS 314 HB3 0.55 -0.02 -0.01 -0.04 1.79 2.27 1xtfA1 LYS 314 HG2 0.23 -0.00 0.04 -0.04 1.46 1.68 1xtfA1 LYS 314 HG3 0.12 0.02 -0.01 -0.04 1.46 1.54 1xtfA1 LYS 314 HD2 0.04 0.09 -0.04 -0.04 1.69 1.74 1xtfA1 LYS 314 HD3 0.04 -0.13 -0.11 -0.04 1.68 1.44 1xtfA1 LYS 314 HE2 -0.15 -0.06 -0.03 -0.04 2.99 2.70 1xtfA1 LYS 314 HE3 -0.04 0.04 -0.08 -0.04 2.99 2.87 1xtfA1 ASN 315 H -0.07 0.52 -0.30 -0.55 8.53 8.14 1xtfA1 ASN 315 HA -0.04 0.01 0.46 -0.75 4.76 4.43 1xtfA1 ASN 315 HB2 -0.03 0.01 0.11 -0.04 2.88 2.92 1xtfA1 ASN 315 HB3 -0.24 0.13 0.15 -0.04 2.79 2.78 1xtfA1 ASN 315 HD21 -0.04 -0.02 -0.00 -0.04 7.03 6.93 1xtfA1 ASN 315 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1xtfA1 VAL 316 H -0.43 0.42 -0.13 -0.55 8.24 7.56 1xtfA1 VAL 316 HA -0.39 0.00 0.45 -0.75 4.13 3.44 1xtfA1 VAL 316 HB -0.87 0.12 0.22 -0.04 2.12 1.54 1xtfA1 VAL 316 HG13 -0.71 0.00 -0.11 -0.04 0.97 0.11 1xtfA1 VAL 316 HG23 -0.64 0.02 0.02 -0.04 0.95 0.31 1xtfA1 PHE 317 H -0.34 0.54 -0.10 -0.55 8.34 7.89 1xtfA1 PHE 317 HA -0.06 0.11 0.53 -0.75 4.62 4.45 1xtfA1 PHE 317 HB2 0.07 0.06 0.10 -0.04 3.15 3.34 1xtfA1 PHE 317 HB3 0.24 -0.03 0.03 -0.04 3.06 3.26 1xtfA1 PHE 317 HD2 0.05 0.04 -0.06 -0.04 7.28 7.26 1xtfA1 PHE 317 HE2 -0.29 0.14 -0.21 -0.04 7.38 6.98 1xtfA1 PHE 317 HZ -0.12 0.09 -0.10 -0.04 7.32 7.15 1xtfA1 LYS 318 H -0.14 0.50 -0.22 -0.55 8.42 8.01 1xtfA1 LYS 318 HA -0.34 -0.06 0.37 -0.75 4.32 3.53 1xtfA1 LYS 318 HB2 -1.00 0.01 0.06 -0.04 1.87 0.90 1xtfA1 LYS 318 HB3 -0.24 0.10 0.19 -0.04 1.79 1.80 1xtfA1 LYS 318 HG2 -0.17 0.02 -0.27 -0.04 1.46 1.01 1xtfA1 LYS 318 HG3 -0.43 -0.05 -0.10 -0.04 1.46 0.83 1xtfA1 LYS 318 HD2 0.06 -0.03 -0.10 -0.04 1.69 1.59 1xtfA1 LYS 318 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 1xtfA1 LYS 318 HE2 0.07 -0.05 -0.05 -0.04 2.99 2.93 1xtfA1 LYS 318 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 1xtfA1 GLU 319 H -0.15 0.52 -0.25 -0.55 8.60 8.17 1xtfA1 GLU 319 HA -0.05 -0.02 0.46 -0.75 4.29 3.92 1xtfA1 GLU 319 HB2 -0.13 0.18 0.15 -0.04 2.09 2.25 1xtfA1 GLU 319 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 1xtfA1 GLU 319 HG2 -0.07 -0.10 0.02 -0.04 2.34 2.15 1xtfA1 GLU 319 HG3 -0.12 0.26 0.11 -0.04 2.34 2.55 1xtfA1 LYS 320 H -0.12 0.34 -0.11 -0.55 8.42 7.98 1xtfA1 LYS 320 HA -0.07 0.05 0.40 -0.75 4.32 3.96 1xtfA1 LYS 320 HB2 -0.23 0.09 0.17 -0.04 1.87 1.86 1xtfA1 LYS 320 HB3 -0.30 -0.07 0.21 -0.04 1.79 1.59 1xtfA1 LYS 320 HG2 -0.90 -0.05 -0.36 -0.04 1.46 0.10 1xtfA1 LYS 320 HG3 -0.43 -0.00 -0.09 -0.04 1.46 0.89 1xtfA1 LYS 320 HD2 -0.26 0.05 -0.04 -0.04 1.69 1.40 1xtfA1 LYS 320 HD3 -0.54 -0.11 -0.03 -0.04 1.68 0.96 1xtfA1 LYS 320 HE2 -0.95 -0.10 -0.12 -0.04 2.99 1.78 1xtfA1 LYS 320 HE3 -1.05 -0.12 -0.22 -0.04 2.99 1.56 1xtfA1 TYR 321 H 0.01 0.58 -0.01 -0.55 8.29 8.32 1xtfA1 TYR 321 HA 0.13 0.16 0.60 -0.75 4.56 4.69 1xtfA1 TYR 321 HB2 -0.10 -0.01 0.03 -0.04 3.06 2.94 1xtfA1 TYR 321 HB3 -0.12 -0.10 0.12 -0.04 2.98 2.83 1xtfA1 TYR 321 HD2 -0.77 0.02 0.02 -0.04 7.15 6.38 1xtfA1 TYR 321 HE2 -0.27 0.05 0.03 -0.04 6.85 6.62 1xtfA1 LEU 322 H 0.06 0.26 -0.82 -0.55 8.37 7.33 1xtfA1 LEU 322 HA 0.04 0.10 0.32 -0.75 4.35 4.05 1xtfA1 LEU 322 HB2 0.18 0.01 -0.08 -0.04 1.64 1.71 1xtfA1 LEU 322 HB3 0.09 -0.15 0.13 -0.04 1.64 1.67 1xtfA1 LEU 322 HG 0.12 0.21 -0.24 -0.04 1.64 1.69 1xtfA1 LEU 322 HD13 0.08 -0.04 -0.05 -0.04 0.93 0.88 1xtfA1 LEU 322 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 1xtfA1 LEU 323 H -0.03 0.35 -0.04 -0.55 8.37 8.11 1xtfA1 LEU 323 HA 0.06 -0.02 0.66 -0.75 4.35 4.30 1xtfA1 LEU 323 HB2 -0.32 -0.05 -0.04 -0.04 1.64 1.19 1xtfA1 LEU 323 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 1xtfA1 LEU 323 HG -0.02 0.06 -0.12 -0.04 1.64 1.52 1xtfA1 LEU 323 HD13 -0.23 -0.02 -0.13 -0.04 0.93 0.51 1xtfA1 LEU 323 HD23 0.04 0.01 -0.21 -0.04 0.89 0.68 1xtfA1 SER 324 H 0.07 0.99 0.48 -0.55 8.46 9.46 1xtfA1 SER 324 HA 0.07 0.15 0.77 -0.75 4.49 4.72 1xtfA1 SER 324 HB2 0.08 -0.07 0.04 -0.04 3.95 3.96 1xtfA1 SER 324 HB3 0.07 -0.02 -0.01 -0.04 3.93 3.94 1xtfA1 GLU 325 H 0.11 0.20 0.05 -0.55 8.60 8.41 1xtfA1 GLU 325 HA 0.30 0.24 0.66 -0.75 4.29 4.74 1xtfA1 GLU 325 HB2 0.30 0.03 -0.09 -0.04 2.09 2.30 1xtfA1 GLU 325 HB3 0.14 -0.03 0.15 -0.04 1.99 2.21 1xtfA1 GLU 325 HG2 0.08 -0.01 -0.16 -0.04 2.34 2.20 1xtfA1 GLU 325 HG3 0.19 0.11 -0.19 -0.04 2.34 2.41 1xtfA1 ASP 326 H 0.08 0.63 0.04 -0.55 8.40 8.61 1xtfA1 ASP 326 HA 0.04 0.07 0.28 -0.75 4.63 4.27 1xtfA1 ASP 326 HB2 0.03 -0.03 0.15 -0.04 2.71 2.82 1xtfA1 ASP 326 HB3 0.04 0.19 0.10 -0.04 2.70 2.99 1xtfA1 THR 327 H 0.02 0.13 0.16 -0.55 8.28 8.04 1xtfA1 THR 327 HA 0.02 0.14 0.40 -0.75 4.39 4.19 1xtfA1 THR 327 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 1xtfA1 THR 327 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1xtfA1 SER 328 H 0.00 -0.07 -0.44 -0.55 8.46 7.40 1xtfA1 SER 328 HA -0.01 0.25 0.83 -0.75 4.49 4.81 1xtfA1 SER 328 HB2 -0.02 0.07 0.10 -0.04 3.95 4.05 1xtfA1 SER 328 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 1xtfA1 GLY 329 H -0.01 0.41 -0.30 -0.55 8.43 7.98 1xtfA1 GLY 329 HA2 -0.05 0.06 0.19 -0.51 4.01 3.70 1xtfA1 GLY 329 HA3 -0.08 0.19 0.71 -0.51 4.01 4.32 1xtfA1 LYS 330 H -0.05 -0.11 -0.25 -0.55 8.42 7.46 1xtfA1 LYS 330 HA -0.18 0.17 0.56 -0.75 4.32 4.12 1xtfA1 LYS 330 HB2 -0.05 0.04 -0.01 -0.04 1.87 1.81 1xtfA1 LYS 330 HB3 -0.02 -0.17 0.05 -0.04 1.79 1.62 1xtfA1 LYS 330 HG2 0.00 0.18 -0.20 -0.04 1.46 1.40 1xtfA1 LYS 330 HG3 -0.04 0.06 0.03 -0.04 1.46 1.47 1xtfA1 LYS 330 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1xtfA1 LYS 330 HD3 -0.00 -0.10 -0.06 -0.04 1.68 1.48 1xtfA1 LYS 330 HE2 0.00 0.08 -0.04 -0.04 2.99 2.99 1xtfA1 LYS 330 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1xtfA1 PHE 331 H -0.11 0.18 0.19 -0.55 8.34 8.04 1xtfA1 PHE 331 HA 0.02 0.32 0.78 -0.75 4.62 4.98 1xtfA1 PHE 331 HB2 0.00 0.04 0.13 -0.04 3.15 3.28 1xtfA1 PHE 331 HB3 0.01 -0.02 -0.02 -0.04 3.06 2.99 1xtfA1 PHE 331 HD2 0.03 0.01 -0.11 -0.04 7.28 7.16 1xtfA1 PHE 331 HE2 0.03 -0.05 -0.08 -0.04 7.38 7.24 1xtfA1 PHE 331 HZ 0.01 -0.06 -0.18 -0.04 7.32 7.05 1xtfA1 SER 332 H 0.17 0.67 0.44 -0.55 8.46 9.19 1xtfA1 SER 332 HA 0.05 0.17 0.80 -0.75 4.49 4.76 1xtfA1 SER 332 HB2 0.05 0.06 -0.15 -0.04 3.95 3.88 1xtfA1 SER 332 HB3 0.07 -0.06 -0.03 -0.04 3.93 3.88 1xtfA1 VAL 333 H -0.00 0.17 0.13 -0.55 8.24 7.99 1xtfA1 VAL 333 HA 0.09 0.18 0.63 -0.75 4.13 4.28 1xtfA1 VAL 333 HB -0.13 -0.06 0.16 -0.04 2.12 2.05 1xtfA1 VAL 333 HG13 0.05 0.02 -0.24 -0.04 0.97 0.76 1xtfA1 VAL 333 HG23 -0.10 0.03 -0.14 -0.04 0.95 0.70 1xtfA1 ASP 334 H 0.13 0.41 0.27 -0.55 8.40 8.67 1xtfA1 ASP 334 HA 0.11 -0.01 0.50 -0.75 4.63 4.48 1xtfA1 ASP 334 HB2 0.09 0.11 0.15 -0.04 2.71 3.02 1xtfA1 ASP 334 HB3 0.14 0.21 0.31 -0.04 2.70 3.31 1xtfA1 LYS 335 H 0.12 0.23 0.28 -0.55 8.42 8.50 1xtfA1 LYS 335 HA 0.21 0.10 0.36 -0.75 4.32 4.24 1xtfA1 LYS 335 HB2 0.05 -0.05 0.14 -0.04 1.87 1.98 1xtfA1 LYS 335 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1xtfA1 LYS 335 HG2 -0.08 0.03 0.07 -0.04 1.46 1.44 1xtfA1 LYS 335 HG3 0.15 0.15 0.16 -0.04 1.46 1.87 1xtfA1 LYS 335 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 1xtfA1 LYS 335 HD3 -0.06 -0.00 0.04 -0.04 1.68 1.62 1xtfA1 LYS 335 HE2 0.11 0.02 0.04 -0.04 2.99 3.12 1xtfA1 LYS 335 HE3 0.11 0.04 0.07 -0.04 2.99 3.16 1xtfA1 LEU 336 H 0.09 0.05 -0.19 -0.55 8.37 7.77 1xtfA1 LEU 336 HA 0.05 0.09 0.42 -0.75 4.35 4.16 1xtfA1 LEU 336 HB2 0.05 -0.04 0.11 -0.04 1.64 1.72 1xtfA1 LEU 336 HB3 0.05 0.05 0.02 -0.04 1.64 1.72 1xtfA1 LEU 336 HG 0.02 0.02 0.00 -0.04 1.64 1.64 1xtfA1 LEU 336 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1xtfA1 LEU 336 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1xtfA1 LYS 337 H 0.10 0.04 -0.12 -0.55 8.42 7.88 1xtfA1 LYS 337 HA 0.06 0.03 0.46 -0.75 4.32 4.11 1xtfA1 LYS 337 HB2 0.13 0.09 0.18 -0.04 1.87 2.23 1xtfA1 LYS 337 HB3 0.10 0.10 0.06 -0.04 1.79 2.02 1xtfA1 LYS 337 HG2 0.05 -0.00 0.03 -0.04 1.46 1.50 1xtfA1 LYS 337 HG3 0.06 -0.16 0.04 -0.04 1.46 1.36 1xtfA1 LYS 337 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1xtfA1 LYS 337 HD3 0.06 0.12 0.04 -0.04 1.68 1.86 1xtfA1 LYS 337 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.98 1xtfA1 LYS 337 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.90 1xtfA1 PHE 338 H 0.29 0.72 -0.12 -0.55 8.34 8.68 1xtfA1 PHE 338 HA 0.17 0.13 0.39 -0.75 4.62 4.55 1xtfA1 PHE 338 HB2 0.21 0.05 -0.02 -0.04 3.15 3.35 1xtfA1 PHE 338 HB3 0.12 -0.06 0.11 -0.04 3.06 3.19 1xtfA1 PHE 338 HD2 0.08 0.03 -0.05 -0.04 7.28 7.31 1xtfA1 PHE 338 HE2 -0.71 0.04 -0.08 -0.04 7.38 6.59 1xtfA1 PHE 338 HZ -0.42 0.04 -0.06 -0.04 7.32 6.84 1xtfA1 ASP 339 H 0.21 0.54 -0.03 -0.55 8.40 8.57 1xtfA1 ASP 339 HA -0.16 -0.01 0.35 -0.75 4.63 4.05 1xtfA1 ASP 339 HB2 0.03 0.14 0.18 -0.04 2.71 3.03 1xtfA1 ASP 339 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.57 1xtfA1 LYS 340 H -0.02 0.40 -0.30 -0.55 8.42 7.95 1xtfA1 LYS 340 HA -0.07 -0.03 0.42 -0.75 4.32 3.89 1xtfA1 LYS 340 HB2 -0.01 0.11 0.14 -0.04 1.87 2.06 1xtfA1 LYS 340 HB3 -0.03 0.13 0.07 -0.04 1.79 1.92 1xtfA1 LYS 340 HG2 -0.05 0.01 -0.05 -0.04 1.46 1.33 1xtfA1 LYS 340 HG3 -0.05 -0.06 0.05 -0.04 1.46 1.36 1xtfA1 LYS 340 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1xtfA1 LYS 340 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1xtfA1 LYS 340 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1xtfA1 LYS 340 HE3 -0.01 0.12 0.02 -0.04 2.99 3.08 1xtfA1 LEU 341 H -0.08 0.57 -0.07 -0.55 8.37 8.24 1xtfA1 LEU 341 HA -0.13 -0.02 0.40 -0.75 4.35 3.85 1xtfA1 LEU 341 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 1xtfA1 LEU 341 HB3 -0.06 0.10 0.22 -0.04 1.64 1.86 1xtfA1 LEU 341 HG -0.13 -0.05 -0.31 -0.04 1.64 1.11 1xtfA1 LEU 341 HD13 -0.21 -0.02 0.03 -0.04 0.93 0.69 1xtfA1 LEU 341 HD23 0.26 0.02 -0.04 -0.04 0.89 1.09 1xtfA1 TYR 342 H -0.32 0.71 -0.04 -0.55 8.29 8.10 1xtfA1 TYR 342 HA -0.29 0.07 0.37 -0.75 4.56 3.95 1xtfA1 TYR 342 HB2 -1.11 0.06 0.04 -0.04 3.06 2.01 1xtfA1 TYR 342 HB3 -0.42 0.03 0.09 -0.04 2.98 2.64 1xtfA1 TYR 342 HD2 -0.17 0.02 -0.10 -0.04 7.15 6.86 1xtfA1 TYR 342 HE2 0.08 0.02 -0.05 -0.04 6.85 6.85 1xtfA1 LYS 343 H -0.09 0.67 -0.10 -0.55 8.42 8.35 1xtfA1 LYS 343 HA -0.10 -0.02 0.35 -0.75 4.32 3.80 1xtfA1 LYS 343 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 1xtfA1 LYS 343 HB3 -0.11 0.11 0.15 -0.04 1.79 1.90 1xtfA1 LYS 343 HG2 -0.12 -0.06 -0.21 -0.04 1.46 1.04 1xtfA1 LYS 343 HG3 -0.06 -0.03 -0.01 -0.04 1.46 1.32 1xtfA1 LYS 343 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 1xtfA1 LYS 343 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.53 1xtfA1 LYS 343 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1xtfA1 LYS 343 HE3 -0.07 -0.00 -0.08 -0.04 2.99 2.80 1xtfA1 MET 344 H -0.23 0.72 -0.11 -0.55 8.47 8.31 1xtfA1 MET 344 HA -0.44 -0.12 0.44 -0.75 4.52 3.65 1xtfA1 MET 344 HB2 -0.26 0.08 0.15 -0.04 2.15 2.08 1xtfA1 MET 344 HB3 -0.34 0.21 0.19 -0.04 2.03 2.04 1xtfA1 MET 344 HG2 -0.27 0.04 -0.04 -0.04 2.63 2.32 1xtfA1 MET 344 HG3 -1.44 -0.05 -0.10 -0.04 2.56 0.93 1xtfA1 MET 344 HE3 -0.12 0.01 -0.02 -0.04 2.10 1.93 1xtfA1 LEU 345 H -0.34 0.66 -0.11 -0.55 8.37 8.04 1xtfA1 LEU 345 HA -0.10 -0.01 0.38 -0.75 4.35 3.86 1xtfA1 LEU 345 HB2 -0.29 0.08 0.14 -0.04 1.64 1.53 1xtfA1 LEU 345 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.45 1xtfA1 LEU 345 HG -0.26 0.02 0.03 -0.04 1.64 1.40 1xtfA1 LEU 345 HD13 -0.49 -0.00 -0.11 -0.04 0.93 0.29 1xtfA1 LEU 345 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.69 1xtfA1 THR 346 H -0.34 0.54 -0.11 -0.55 8.28 7.82 1xtfA1 THR 346 HA -0.08 0.25 0.96 -0.75 4.39 4.77 1xtfA1 THR 346 HB -0.28 -0.09 0.05 -0.04 4.32 3.96 1xtfA1 THR 346 HG23 -0.81 0.01 -0.06 -0.04 1.22 0.32 1xtfA1 GLU 347 H -0.20 0.63 0.11 -0.55 8.60 8.60 1xtfA1 GLU 347 HA -0.07 0.26 0.81 -0.75 4.29 4.54 1xtfA1 GLU 347 HB2 -0.06 -0.10 0.10 -0.04 2.09 1.99 1xtfA1 GLU 347 HB3 -0.05 0.02 -0.10 -0.04 1.99 1.82 1xtfA1 GLU 347 HG2 -0.10 0.07 0.07 -0.04 2.34 2.34 1xtfA1 GLU 347 HG3 -0.10 -0.01 -0.13 -0.04 2.34 2.05 1xtfA1 ILE 348 H -0.26 0.34 0.19 -0.55 8.25 7.97 1xtfA1 ILE 348 HA -0.14 0.08 0.82 -0.75 4.18 4.17 1xtfA1 ILE 348 HB -0.47 0.13 0.22 -0.04 1.89 1.73 1xtfA1 ILE 348 HG12 -0.14 -0.02 -0.07 -0.04 1.49 1.22 1xtfA1 ILE 348 HG13 -0.20 0.04 -0.19 -0.04 1.21 0.82 1xtfA1 ILE 348 HG23 -0.17 -0.03 -0.01 -0.04 0.93 0.67 1xtfA1 ILE 348 HD13 -0.17 -0.01 -0.04 -0.04 0.88 0.62 1xtfA1 TYR 349 H -0.27 0.51 0.05 -0.55 8.29 8.02 1xtfA1 TYR 349 HA -0.16 -0.02 0.51 -0.75 4.56 4.14 1xtfA1 TYR 349 HB2 -0.08 0.21 0.23 -0.04 3.06 3.38 1xtfA1 TYR 349 HB3 -0.03 -0.07 0.06 -0.04 2.98 2.91 1xtfA1 TYR 349 HD2 -0.15 0.01 -0.06 -0.04 7.15 6.90 1xtfA1 TYR 349 HE2 -0.13 -0.00 -0.08 -0.04 6.85 6.59 1xtfA1 THR 350 H -0.04 0.23 0.14 -0.55 8.28 8.07 1xtfA1 THR 350 HA -0.00 0.43 0.82 -0.75 4.39 4.88 1xtfA1 THR 350 HB -0.07 0.05 -0.30 -0.04 4.32 3.95 1xtfA1 THR 350 HG23 -0.04 0.05 -0.46 -0.04 1.22 0.74 1xtfA1 GLU 351 H -0.06 0.67 0.29 -0.55 8.60 8.95 1xtfA1 GLU 351 HA 0.10 0.02 0.41 -0.75 4.29 4.06 1xtfA1 GLU 351 HB2 0.17 0.04 0.10 -0.04 2.09 2.35 1xtfA1 GLU 351 HB3 -0.41 0.06 0.20 -0.04 1.99 1.79 1xtfA1 GLU 351 HG2 -0.14 -0.00 -0.21 -0.04 2.34 1.95 1xtfA1 GLU 351 HG3 0.09 -0.04 0.01 -0.04 2.34 2.35 1xtfA1 ASP 352 H -0.38 0.64 -0.01 -0.55 8.40 8.10 1xtfA1 ASP 352 HA -0.26 0.04 0.35 -0.75 4.63 4.00 1xtfA1 ASP 352 HB2 -0.33 0.13 -0.01 -0.04 2.71 2.45 1xtfA1 ASP 352 HB3 -0.16 -0.06 0.10 -0.04 2.70 2.54 1xtfA1 ASN 353 H -0.11 0.16 -0.27 -0.55 8.53 7.77 1xtfA1 ASN 353 HA -0.05 0.03 0.58 -0.75 4.76 4.57 1xtfA1 ASN 353 HB2 -0.18 0.07 0.22 -0.04 2.88 2.95 1xtfA1 ASN 353 HB3 -0.20 -0.04 0.10 -0.04 2.79 2.61 1xtfA1 ASN 353 HD21 -0.09 -0.01 0.13 -0.04 7.03 7.02 1xtfA1 ASN 353 HD22 -0.11 0.40 0.14 -0.04 7.74 8.13 1xtfA1 PHE 354 H -0.01 0.57 -0.11 -0.55 8.34 8.23 1xtfA1 PHE 354 HA -0.35 -0.03 0.41 -0.75 4.62 3.90 1xtfA1 PHE 354 HB2 -0.09 0.13 0.17 -0.04 3.15 3.32 1xtfA1 PHE 354 HB3 -0.12 -0.06 -0.07 -0.04 3.06 2.77 1xtfA1 PHE 354 HD2 -0.50 0.09 -0.10 -0.04 7.28 6.73 1xtfA1 PHE 354 HE2 -0.25 0.01 -0.09 -0.04 7.38 7.02 1xtfA1 PHE 354 HZ -0.30 0.03 -0.19 -0.04 7.32 6.82 1xtfA1 VAL 355 H 0.07 0.62 -0.16 -0.55 8.24 8.22 1xtfA1 VAL 355 HA 0.23 -0.05 0.35 -0.75 4.13 3.91 1xtfA1 VAL 355 HB 0.00 0.18 0.13 -0.04 2.12 2.40 1xtfA1 VAL 355 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 1xtfA1 VAL 355 HG23 0.06 0.02 -0.07 -0.04 0.95 0.92 1xtfA1 LYS 356 H 0.03 0.35 -0.33 -0.55 8.42 7.91 1xtfA1 LYS 356 HA 0.03 0.03 0.48 -0.75 4.32 4.10 1xtfA1 LYS 356 HB2 0.03 0.17 0.25 -0.04 1.87 2.29 1xtfA1 LYS 356 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.66 1xtfA1 LYS 356 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.41 1xtfA1 LYS 356 HG3 -0.01 0.10 0.09 -0.04 1.46 1.61 1xtfA1 LYS 356 HD2 -0.02 0.01 0.07 -0.04 1.69 1.71 1xtfA1 LYS 356 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.60 1xtfA1 LYS 356 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1xtfA1 LYS 356 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 1xtfA1 PHE 357 H 0.21 0.42 0.04 -0.55 8.34 8.46 1xtfA1 PHE 357 HA -0.09 0.01 0.42 -0.75 4.62 4.20 1xtfA1 PHE 357 HB2 -0.46 0.07 0.21 -0.04 3.15 2.93 1xtfA1 PHE 357 HB3 -0.29 -0.01 0.04 -0.04 3.06 2.76 1xtfA1 PHE 357 HD2 -0.21 0.15 0.15 -0.04 7.28 7.33 1xtfA1 PHE 357 HE2 -0.15 -0.01 0.08 -0.04 7.38 7.26 1xtfA1 PHE 357 HZ -0.13 0.03 0.02 -0.04 7.32 7.20 1xtfA1 PHE 358 H 0.05 0.57 -0.21 -0.55 8.34 8.20 1xtfA1 PHE 358 HA 0.10 0.11 0.45 -0.75 4.62 4.53 1xtfA1 PHE 358 HB2 0.13 0.01 0.01 -0.04 3.15 3.27 1xtfA1 PHE 358 HB3 0.11 -0.08 -0.07 -0.04 3.06 2.98 1xtfA1 PHE 358 HD2 0.11 0.02 -0.16 -0.04 7.28 7.21 1xtfA1 PHE 358 HE2 0.02 0.14 -0.23 -0.04 7.38 7.26 1xtfA1 PHE 358 HZ -0.01 -0.02 -0.13 -0.04 7.32 7.12 1xtfA1 LYS 359 H 0.17 0.38 -0.36 -0.55 8.42 8.06 1xtfA1 LYS 359 HA 0.17 0.00 0.36 -0.75 4.32 4.11 1xtfA1 LYS 359 HB2 0.15 0.23 -0.18 -0.04 1.87 2.03 1xtfA1 LYS 359 HB3 0.16 -0.13 0.29 -0.04 1.79 2.07 1xtfA1 LYS 359 HG2 0.06 -0.11 0.05 -0.04 1.46 1.42 1xtfA1 LYS 359 HG3 0.07 -0.04 0.09 -0.04 1.46 1.53 1xtfA1 LYS 359 HD2 -0.02 -0.13 0.04 -0.04 1.69 1.53 1xtfA1 LYS 359 HD3 0.05 0.20 -0.20 -0.04 1.68 1.69 1xtfA1 LYS 359 HE2 0.04 0.06 0.08 -0.04 2.99 3.13 1xtfA1 LYS 359 HE3 0.11 0.07 -0.11 -0.04 2.99 3.02 1xtfA1 VAL 360 H 0.20 0.29 -0.03 -0.55 8.24 8.15 1xtfA1 VAL 360 HA 0.28 0.21 0.98 -0.75 4.13 4.84 1xtfA1 VAL 360 HB 0.14 0.02 0.07 -0.04 2.12 2.30 1xtfA1 VAL 360 HG13 0.18 0.02 -0.15 -0.04 0.97 0.98 1xtfA1 VAL 360 HG23 0.23 -0.03 -0.14 -0.04 0.95 0.97 1xtfA1 LEU 361 H -0.22 0.13 0.15 -0.55 8.37 7.89 1xtfA1 LEU 361 HA -0.57 0.12 0.65 -0.75 4.35 3.80 1xtfA1 LEU 361 HB2 -1.52 -0.01 0.01 -0.04 1.64 0.08 1xtfA1 LEU 361 HB3 -0.37 0.01 0.05 -0.04 1.64 1.28 1xtfA1 LEU 361 HG -0.11 0.02 -0.28 -0.04 1.64 1.23 1xtfA1 LEU 361 HD13 -0.43 -0.01 -0.02 -0.04 0.93 0.42 1xtfA1 LEU 361 HD23 -1.31 -0.01 -0.19 -0.04 0.89 -0.66 1xtfA1 ASN 362 H -0.11 0.34 0.11 -0.55 8.53 8.32 1xtfA1 ASN 362 HA -0.14 0.07 0.55 -0.75 4.76 4.48 1xtfA1 ASN 362 HB2 0.04 0.00 -0.34 -0.04 2.88 2.55 1xtfA1 ASN 362 HB3 0.00 0.08 -0.13 -0.04 2.79 2.70 1xtfA1 ASN 362 HD21 0.17 -0.05 -0.11 -0.04 7.03 7.00 1xtfA1 ASN 362 HD22 0.11 0.23 -0.18 -0.04 7.74 7.86 1xtfA1 ARG 363 H -0.48 0.10 -0.01 -0.55 8.46 7.52 1xtfA1 ARG 363 HA -0.32 0.01 0.32 -0.75 4.34 3.60 1xtfA1 ARG 363 HB2 -0.18 0.07 -0.06 -0.04 1.90 1.68 1xtfA1 ARG 363 HB3 -0.39 0.02 -0.01 -0.04 1.80 1.39 1xtfA1 ARG 363 HG2 0.01 -0.09 -0.05 -0.04 1.67 1.49 1xtfA1 ARG 363 HG3 0.20 -0.02 -0.44 -0.04 1.67 1.37 1xtfA1 ARG 363 HD2 -0.16 0.09 -0.13 -0.04 3.22 2.97 1xtfA1 ARG 363 HD3 -0.15 0.02 -0.09 -0.04 3.22 2.96 1xtfA1 LYS 364 H -0.04 0.07 0.16 -0.55 8.42 8.06 1xtfA1 LYS 364 HA 0.13 0.16 0.52 -0.75 4.32 4.38 1xtfA1 LYS 364 HB2 0.02 -0.03 0.07 -0.04 1.87 1.90 1xtfA1 LYS 364 HB3 0.08 -0.00 0.06 -0.04 1.79 1.88 1xtfA1 LYS 364 HG2 0.01 -0.03 0.12 -0.04 1.46 1.51 1xtfA1 LYS 364 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1xtfA1 LYS 364 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1xtfA1 LYS 364 HD3 0.03 0.14 -0.07 -0.04 1.68 1.73 1xtfA1 LYS 364 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1xtfA1 LYS 364 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.88 1xtfA1 THR 365 H -0.06 0.11 -0.03 -0.55 8.28 7.74 1xtfA1 THR 365 HA -0.14 0.24 0.92 -0.75 4.39 4.65 1xtfA1 THR 365 HB -0.11 0.04 -0.09 -0.04 4.32 4.12 1xtfA1 THR 365 HG23 -0.04 -0.25 -0.06 -0.04 1.22 0.82 1xtfA1 PHE 366 H -0.86 0.21 0.05 -0.55 8.34 7.19 1xtfA1 PHE 366 HA -0.55 0.10 0.28 -0.75 4.62 3.70 1xtfA1 PHE 366 HB2 -0.93 0.03 0.07 -0.04 3.15 2.28 1xtfA1 PHE 366 HB3 -0.36 -0.02 0.01 -0.04 3.06 2.65 1xtfA1 PHE 366 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 1xtfA1 PHE 366 HE2 -0.29 -0.01 -0.05 -0.04 7.38 7.00 1xtfA1 PHE 366 HZ -0.68 -0.12 0.02 -0.04 7.32 6.50 1xtfA1 LEU 367 H -0.15 -0.10 -0.79 -0.55 8.37 6.78 1xtfA1 LEU 367 HA -0.09 0.19 0.54 -0.75 4.35 4.24 1xtfA1 LEU 367 HB2 -0.10 -0.06 0.01 -0.04 1.64 1.46 1xtfA1 LEU 367 HB3 -0.09 0.06 0.14 -0.04 1.64 1.70 1xtfA1 LEU 367 HG 0.04 -0.12 -0.09 -0.04 1.64 1.43 1xtfA1 LEU 367 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 1xtfA1 LEU 367 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 1xtfA1 ASN 368 H -0.27 0.29 -0.51 -0.55 8.53 7.48 1xtfA1 ASN 368 HA -0.51 0.12 0.79 -0.75 4.76 4.41 1xtfA1 ASN 368 HB2 -0.23 0.06 0.02 -0.04 2.88 2.69 1xtfA1 ASN 368 HB3 -0.17 0.02 -0.01 -0.04 2.79 2.60 1xtfA1 ASN 368 HD21 -0.10 -0.06 0.03 -0.04 7.03 6.85 1xtfA1 ASN 368 HD22 -0.21 0.08 0.09 -0.04 7.74 7.67 1xtfA1 PHE 369 H -0.24 0.11 0.15 -0.55 8.34 7.80 1xtfA1 PHE 369 HA -0.12 0.22 1.02 -0.75 4.62 4.98 1xtfA1 PHE 369 HB2 0.04 -0.07 0.06 -0.04 3.15 3.14 1xtfA1 PHE 369 HB3 0.05 0.09 -0.00 -0.04 3.06 3.16 1xtfA1 PHE 369 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 1xtfA1 PHE 369 HE2 0.05 -0.07 -0.08 -0.04 7.38 7.24 1xtfA1 PHE 369 HZ 0.04 -0.04 0.02 -0.04 7.32 7.29 1xtfA1 ASP 370 H 0.12 0.14 0.13 -0.55 8.40 8.24 1xtfA1 ASP 370 HA 0.27 0.10 0.66 -0.75 4.63 4.91 1xtfA1 ASP 370 HB2 0.29 -0.01 0.06 -0.04 2.71 3.01 1xtfA1 ASP 370 HB3 0.53 0.01 0.07 -0.04 2.70 3.27 1xtfA1 LYS 371 H 0.22 0.73 0.41 -0.55 8.42 9.23 1xtfA1 LYS 371 HA 0.16 0.27 0.95 -0.75 4.32 4.93 1xtfA1 LYS 371 HB2 0.04 -0.03 -0.05 -0.04 1.87 1.79 1xtfA1 LYS 371 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 1xtfA1 LYS 371 HG2 0.16 0.03 -0.12 -0.04 1.46 1.49 1xtfA1 LYS 371 HG3 0.09 -0.05 -0.12 -0.04 1.46 1.33 1xtfA1 LYS 371 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.63 1xtfA1 LYS 371 HD3 0.09 0.12 -0.05 -0.04 1.68 1.80 1xtfA1 LYS 371 HE2 0.11 -0.07 -0.04 -0.04 2.99 2.95 1xtfA1 LYS 371 HE3 0.10 -0.01 -0.04 -0.04 2.99 2.99 1xtfA1 ALA 372 H -0.09 0.21 0.31 -0.55 8.40 8.28 1xtfA1 ALA 372 HA -1.44 0.14 0.59 -0.75 4.34 2.87 1xtfA1 ALA 372 HB3 -0.59 0.04 0.03 -0.04 1.41 0.85 1xtfA1 VAL 373 H -0.76 0.57 0.35 -0.55 8.24 7.86 1xtfA1 VAL 373 HA -0.31 0.22 1.00 -0.75 4.13 4.29 1xtfA1 VAL 373 HB -0.45 -0.09 0.08 -0.04 2.12 1.62 1xtfA1 VAL 373 HG13 -0.41 0.01 -0.11 -0.04 0.97 0.42 1xtfA1 VAL 373 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 1xtfA1 PHE 374 H -0.00 0.64 0.33 -0.55 8.34 8.76 1xtfA1 PHE 374 HA -0.06 0.18 0.87 -0.75 4.62 4.85 1xtfA1 PHE 374 HB2 0.07 0.00 -0.08 -0.04 3.15 3.11 1xtfA1 PHE 374 HB3 0.16 0.09 -0.22 -0.04 3.06 3.05 1xtfA1 PHE 374 HD2 -0.03 -0.03 -0.54 -0.04 7.28 6.64 1xtfA1 PHE 374 HE2 -0.11 -0.02 -0.14 -0.04 7.38 7.07 1xtfA1 PHE 374 HZ -0.14 -0.01 -0.15 -0.04 7.32 6.98 1xtfA1 LYS 375 H 0.09 0.82 0.32 -0.55 8.42 9.10 1xtfA1 LYS 375 HA -0.22 0.13 0.80 -0.75 4.32 4.27 1xtfA1 LYS 375 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.85 1xtfA1 LYS 375 HB3 -0.04 -0.04 0.17 -0.04 1.79 1.85 1xtfA1 LYS 375 HG2 -0.11 -0.08 -0.01 -0.04 1.46 1.22 1xtfA1 LYS 375 HG3 -0.22 0.16 -0.01 -0.04 1.46 1.35 1xtfA1 LYS 375 HD2 -0.93 0.10 0.12 -0.04 1.69 0.94 1xtfA1 LYS 375 HD3 -0.18 -0.08 0.03 -0.04 1.68 1.41 1xtfA1 LYS 375 HE2 -0.33 -0.12 0.03 -0.04 2.99 2.53 1xtfA1 LYS 375 HE3 -0.13 -0.07 0.02 -0.04 2.99 2.77 1xtfA1 ILE 376 H -0.23 0.65 0.31 -0.55 8.25 8.43 1xtfA1 ILE 376 HA -0.11 0.30 0.79 -0.75 4.18 4.40 1xtfA1 ILE 376 HB 0.01 0.01 0.02 -0.04 1.89 1.88 1xtfA1 ILE 376 HG12 -0.05 -0.02 -0.49 -0.04 1.49 0.88 1xtfA1 ILE 376 HG13 -0.05 -0.08 -0.38 -0.04 1.21 0.65 1xtfA1 ILE 376 HG23 0.13 0.04 -0.37 -0.04 0.93 0.69 1xtfA1 ILE 376 HD13 0.20 0.01 -0.23 -0.04 0.88 0.81 1xtfA1 ASN 377 H -0.07 0.33 0.03 -0.55 8.53 8.27 1xtfA1 ASN 377 HA -0.09 0.10 0.76 -0.75 4.76 4.77 1xtfA1 ASN 377 HB2 -0.07 0.06 -0.09 -0.04 2.88 2.74 1xtfA1 ASN 377 HB3 -0.05 0.04 0.15 -0.04 2.79 2.88 1xtfA1 ASN 377 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 1xtfA1 ASN 377 HD22 -0.03 0.03 0.00 -0.04 7.74 7.70 1xtfA1 ILE 378 H -0.14 0.20 0.03 -0.55 8.25 7.78 1xtfA1 ILE 378 HA -0.15 0.18 0.47 -0.75 4.18 3.93 1xtfA1 ILE 378 HB -0.31 0.02 0.04 -0.04 1.89 1.60 1xtfA1 ILE 378 HG12 -0.96 0.04 -0.12 -0.04 1.49 0.41 1xtfA1 ILE 378 HG13 -0.29 -0.02 -0.15 -0.04 1.21 0.71 1xtfA1 ILE 378 HG23 -0.52 0.00 -0.16 -0.04 0.93 0.21 1xtfA1 ILE 378 HD13 -1.00 0.01 -0.04 -0.04 0.88 -0.19 1xtfA1 VAL 379 H -0.07 -0.01 -0.18 -0.55 8.24 7.43 1xtfA1 VAL 379 HA -0.03 0.10 0.32 -0.75 4.13 3.77 1xtfA1 VAL 379 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 1xtfA1 VAL 379 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 1xtfA1 VAL 379 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.79 1xtfA1 PRO 380 HA 0.00 -0.02 0.41 -0.51 4.44 4.32 1xtfA1 PRO 380 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 1xtfA1 PRO 380 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1xtfA1 PRO 380 HG2 -0.01 0.09 0.03 -0.04 2.03 2.10 1xtfA1 PRO 380 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1xtfA1 PRO 380 HD2 -0.02 0.29 -0.20 -0.04 3.68 3.71 1xtfA1 PRO 380 HD3 -0.02 0.00 0.06 -0.04 3.65 3.65 1xtfA1 LYS 381 H 0.01 0.09 0.23 -0.55 8.42 8.20 1xtfA1 LYS 381 HA 0.03 0.38 0.48 -0.75 4.32 4.46 1xtfA1 LYS 381 HB2 0.02 0.03 0.18 -0.04 1.87 2.06 1xtfA1 LYS 381 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1xtfA1 LYS 381 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 1xtfA1 LYS 381 HG3 0.02 0.04 0.13 -0.04 1.46 1.62 1xtfA1 LYS 381 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 1xtfA1 LYS 381 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1xtfA1 LYS 381 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1xtfA1 LYS 381 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 1xtfA1 VAL 382 H 0.02 -0.02 -0.35 -0.55 8.24 7.34 1xtfA1 VAL 382 HA 0.02 0.14 0.57 -0.75 4.13 4.10 1xtfA1 VAL 382 HB 0.01 0.03 0.05 -0.04 2.12 2.18 1xtfA1 VAL 382 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1xtfA1 VAL 382 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1xtfA1 ASN 383 H 0.03 0.30 -0.36 -0.55 8.53 7.96 1xtfA1 ASN 383 HA 0.07 0.11 0.75 -0.75 4.76 4.94 1xtfA1 ASN 383 HB2 0.04 0.15 0.10 -0.04 2.88 3.12 1xtfA1 ASN 383 HB3 0.07 -0.01 0.02 -0.04 2.79 2.84 1xtfA1 ASN 383 HD21 -0.02 -0.10 0.02 -0.04 7.03 6.89 1xtfA1 ASN 383 HD22 -0.02 0.43 0.15 -0.04 7.74 8.26 1xtfA1 TYR 384 H 0.08 0.35 -0.00 -0.55 8.29 8.17 1xtfA1 TYR 384 HA -0.12 0.37 0.72 -0.75 4.56 4.77 1xtfA1 TYR 384 HB2 -0.38 0.02 -0.43 -0.04 3.06 2.23 1xtfA1 TYR 384 HB3 -0.19 0.17 0.01 -0.04 2.98 2.93 1xtfA1 TYR 384 HD2 -1.10 0.06 -0.33 -0.04 7.15 5.75 1xtfA1 TYR 384 HE2 -0.36 -0.04 -0.13 -0.04 6.85 6.28 1xtfA1 THR 385 H -0.44 0.47 0.22 -0.55 8.28 7.99 1xtfA1 THR 385 HA -0.01 0.37 1.19 -0.75 4.39 5.18 1xtfA1 THR 385 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 1xtfA1 THR 385 HG23 -0.01 0.05 -0.15 -0.04 1.22 1.07 1xtfA1 ILE 386 H 0.04 0.19 0.17 -0.55 8.25 8.11 1xtfA1 ILE 386 HA -0.01 0.11 0.36 -0.75 4.18 3.89 1xtfA1 ILE 386 HB 0.19 -0.07 0.10 -0.04 1.89 2.08 1xtfA1 ILE 386 HG12 0.06 0.10 0.03 -0.04 1.49 1.64 1xtfA1 ILE 386 HG13 0.07 -0.03 0.10 -0.04 1.21 1.31 1xtfA1 ILE 386 HG23 0.02 0.01 -0.28 -0.04 0.93 0.64 1xtfA1 ILE 386 HD13 0.08 0.01 -0.01 -0.04 0.88 0.92 1xtfA1 TYR 387 H 0.20 -0.03 -0.15 -0.55 8.29 7.76 1xtfA1 TYR 387 HA 0.04 0.31 0.83 -0.75 4.56 4.98 1xtfA1 TYR 387 HB2 0.00 -0.09 0.06 -0.04 3.06 2.98 1xtfA1 TYR 387 HB3 0.01 0.04 -0.04 -0.04 2.98 2.96 1xtfA1 TYR 387 HD2 0.04 -0.06 -0.02 -0.04 7.15 7.07 1xtfA1 TYR 387 HE2 0.06 -0.01 -0.00 -0.04 6.85 6.86 1xtfA1 ASP 388 H -0.04 -0.06 -0.19 -0.55 8.40 7.56 1xtfA1 ASP 388 HA 0.02 0.40 1.06 -0.75 4.63 5.37 1xtfA1 ASP 388 HB2 -0.03 -0.06 -0.27 -0.04 2.71 2.31 1xtfA1 ASP 388 HB3 0.01 0.19 -0.29 -0.04 2.70 2.58 1xtfA1 GLY 389 H -0.42 0.53 0.00 -0.55 8.43 7.99 1xtfA1 GLY 389 HA2 -1.85 0.11 0.33 -0.51 4.01 2.09 1xtfA1 GLY 389 HA3 -0.46 -0.00 0.44 -0.51 4.01 3.47 1xtfA1 PHE 390 H 0.10 0.10 0.21 -0.55 8.34 8.20 1xtfA1 PHE 390 HA 0.08 0.35 0.79 -0.75 4.62 5.08 1xtfA1 PHE 390 HB2 0.23 -0.11 -0.09 -0.04 3.15 3.14 1xtfA1 PHE 390 HB3 0.22 0.14 -0.10 -0.04 3.06 3.27 1xtfA1 PHE 390 HD2 0.21 0.05 0.01 -0.04 7.28 7.52 1xtfA1 PHE 390 HE2 0.06 0.00 -0.09 -0.04 7.38 7.31 1xtfA1 PHE 390 HZ -0.00 -0.03 -0.12 -0.04 7.32 7.13 1xtfA1 ASN 391 H 0.15 0.31 -0.00 -0.55 8.53 8.44 1xtfA1 ASN 391 HA 0.14 0.12 0.53 -0.75 4.76 4.81 1xtfA1 ASN 391 HB2 0.12 0.17 0.24 -0.04 2.88 3.37 1xtfA1 ASN 391 HB3 0.09 0.00 0.22 -0.04 2.79 3.06 1xtfA1 ASN 391 HD21 0.43 -0.12 0.12 -0.04 7.03 7.42 1xtfA1 ASN 391 HD22 0.27 0.26 0.15 -0.04 7.74 8.39 1xtfA1 LEU 392 H 0.08 0.50 -0.34 -0.55 8.37 8.07 1xtfA1 LEU 392 HA 0.02 -0.07 0.15 -0.75 4.35 3.69 1xtfA1 LEU 392 HB2 0.04 -0.12 -0.02 -0.04 1.64 1.50 1xtfA1 LEU 392 HB3 0.02 0.05 -0.09 -0.04 1.64 1.59 1xtfA1 LEU 392 HG 0.07 0.20 -0.15 -0.04 1.64 1.72 1xtfA1 LEU 392 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 1xtfA1 LEU 392 HD23 -0.01 -0.03 -0.28 -0.04 0.89 0.53 1xtfA1 ARG 393 H 0.02 0.06 0.10 -0.55 8.46 8.08 1xtfA1 ARG 393 HA 0.01 0.06 0.56 -0.75 4.34 4.22 1xtfA1 ARG 393 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 1xtfA1 ARG 393 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 1xtfA1 ARG 393 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1xtfA1 ARG 393 HG3 -0.00 0.02 -0.18 -0.04 1.67 1.46 1xtfA1 ARG 393 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1xtfA1 ARG 393 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 1xtfA1 ASN 394 H 0.00 0.11 0.18 -0.55 8.53 8.28 1xtfA1 ASN 394 HA 0.00 -0.00 0.35 -0.75 4.76 4.36 1xtfA1 ASN 394 HB2 0.00 0.19 -0.04 -0.04 2.88 2.99 1xtfA1 ASN 394 HB3 0.00 -0.02 0.18 -0.04 2.79 2.91 1xtfA1 ASN 394 HD21 -0.01 -0.00 -0.07 -0.04 7.03 6.91 1xtfA1 ASN 394 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.62 1xtfA1 THR 395 H 0.01 0.23 -0.15 -0.55 8.28 7.82 1xtfA1 THR 395 HA 0.01 0.19 0.65 -0.75 4.39 4.48 1xtfA1 THR 395 HB 0.02 -0.03 0.11 -0.04 4.32 4.37 1xtfA1 THR 395 HG23 0.02 0.12 -0.29 -0.04 1.22 1.02 1xtfA1 ASN 396 H 0.01 0.24 0.08 -0.55 8.53 8.32 1xtfA1 ASN 396 HA 0.01 0.12 0.60 -0.75 4.76 4.74 1xtfA1 ASN 396 HB2 0.01 0.02 0.16 -0.04 2.88 3.02 1xtfA1 ASN 396 HB3 0.01 0.01 0.10 -0.04 2.79 2.87 1xtfA1 ASN 396 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 1xtfA1 ASN 396 HD22 0.01 -0.01 0.06 -0.04 7.74 7.75 1xtfA1 LEU 397 H 0.03 0.09 -0.85 -0.55 8.37 7.09 1xtfA1 LEU 397 HA 0.06 0.14 0.62 -0.75 4.35 4.41 1xtfA1 LEU 397 HB2 0.05 0.00 -0.02 -0.04 1.64 1.63 1xtfA1 LEU 397 HB3 0.09 0.01 0.05 -0.04 1.64 1.75 1xtfA1 LEU 397 HG 0.10 0.01 -0.09 -0.04 1.64 1.61 1xtfA1 LEU 397 HD13 0.04 -0.00 -0.26 -0.04 0.93 0.66 1xtfA1 LEU 397 HD23 0.07 0.05 0.04 -0.04 0.89 1.02 1xtfA1 ALA 398 H 0.02 0.22 -0.14 -0.55 8.40 7.95 1xtfA1 ALA 398 HA 0.03 0.22 0.48 -0.75 4.34 4.31 1xtfA1 ALA 398 HB3 0.01 0.07 0.03 -0.04 1.41 1.47 1xtfA1 ALA 399 H -0.01 0.13 -0.26 -0.55 8.40 7.72 1xtfA1 ALA 399 HA -0.11 0.22 0.92 -0.75 4.34 4.62 1xtfA1 ALA 399 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 1xtfA1 ASN 400 H -0.22 0.20 0.15 -0.55 8.53 8.10 1xtfA1 ASN 400 HA -0.24 0.06 0.31 -0.75 4.76 4.13 1xtfA1 ASN 400 HB2 0.05 0.13 -0.11 -0.04 2.88 2.91 1xtfA1 ASN 400 HB3 0.10 0.02 0.14 -0.04 2.79 3.01 1xtfA1 ASN 400 HD21 0.01 0.01 -0.04 -0.04 7.03 6.96 1xtfA1 ASN 400 HD22 0.03 0.03 -0.07 -0.04 7.74 7.69 1xtfA1 PHE 401 H -0.47 0.15 -0.42 -0.55 8.34 7.05 1xtfA1 PHE 401 HA 0.10 0.09 0.24 -0.75 4.62 4.31 1xtfA1 PHE 401 HB2 0.06 0.12 -0.03 -0.04 3.15 3.26 1xtfA1 PHE 401 HB3 0.08 -0.06 0.16 -0.04 3.06 3.20 1xtfA1 PHE 401 HD2 0.01 0.07 -0.14 -0.04 7.28 7.18 1xtfA1 PHE 401 HE2 0.02 0.11 -0.21 -0.04 7.38 7.26 1xtfA1 PHE 401 HZ 0.02 0.04 -0.13 -0.04 7.32 7.20 1xtfA1 ASN 402 H 0.09 0.48 -0.43 -0.55 8.53 8.12 1xtfA1 ASN 402 HA 0.14 0.02 0.43 -0.75 4.76 4.59 1xtfA1 ASN 402 HB2 0.06 -0.06 0.11 -0.04 2.88 2.95 1xtfA1 ASN 402 HB3 0.05 -0.05 0.10 -0.04 2.79 2.85 1xtfA1 ASN 402 HD21 0.02 -0.13 0.01 -0.04 7.03 6.89 1xtfA1 ASN 402 HD22 0.02 0.34 0.14 -0.04 7.74 8.20 1xtfA1 GLY 403 H 0.17 0.29 -0.22 -0.55 8.43 8.11 1xtfA1 GLY 403 HA2 0.15 0.06 0.38 -0.51 4.01 4.10 1xtfA1 GLY 403 HA3 0.22 0.11 -0.05 -0.51 4.01 3.78 1xtfA1 GLN 404 H 0.27 0.21 -0.35 -0.55 8.47 8.05 1xtfA1 GLN 404 HA 0.01 0.16 0.66 -0.75 4.36 4.43 1xtfA1 GLN 404 HB2 0.31 0.09 0.11 -0.04 2.15 2.62 1xtfA1 GLN 404 HB3 0.13 0.00 0.20 -0.04 2.02 2.31 1xtfA1 GLN 404 HG2 0.37 0.01 -0.02 -0.04 2.40 2.72 1xtfA1 GLN 404 HG3 0.33 -0.08 0.02 -0.04 2.39 2.62 1xtfA1 GLN 404 HE21 0.19 0.31 0.24 -0.04 6.97 7.66 1xtfA1 GLN 404 HE22 0.25 0.53 0.25 -0.04 7.69 8.67 1xtfA1 ASN 405 H 0.10 0.25 -0.33 -0.55 8.53 8.01 1xtfA1 ASN 405 HA -0.59 0.09 0.58 -0.75 4.76 4.09 1xtfA1 ASN 405 HB2 -0.11 0.10 0.16 -0.04 2.88 2.99 1xtfA1 ASN 405 HB3 -0.10 0.07 0.29 -0.04 2.79 3.01 1xtfA1 ASN 405 HD21 -0.33 -0.03 0.07 -0.04 7.03 6.71 1xtfA1 ASN 405 HD22 -0.30 0.10 0.05 -0.04 7.74 7.55 1xtfA1 THR 406 H -0.54 0.68 0.37 -0.55 8.28 8.25 1xtfA1 THR 406 HA -0.43 0.18 0.21 -0.75 4.39 3.59 1xtfA1 THR 406 HB -0.42 0.01 -0.08 -0.04 4.32 3.78 1xtfA1 THR 406 HG23 -0.42 -0.00 -0.10 -0.04 1.22 0.65 1xtfA1 GLU 407 H -0.25 0.00 -0.24 -0.55 8.60 7.56 1xtfA1 GLU 407 HA -0.09 0.18 0.66 -0.75 4.29 4.28 1xtfA1 GLU 407 HB2 -0.12 -0.06 0.09 -0.04 2.09 1.96 1xtfA1 GLU 407 HB3 -0.08 0.03 0.05 -0.04 1.99 1.95 1xtfA1 GLU 407 HG2 -0.22 -0.05 0.07 -0.04 2.34 2.10 1xtfA1 GLU 407 HG3 -0.17 -0.00 0.08 -0.04 2.34 2.20 1xtfA1 ILE 408 H -0.13 -0.01 -0.03 -0.55 8.25 7.53 1xtfA1 ILE 408 HA -0.04 0.04 0.40 -0.75 4.18 3.83 1xtfA1 ILE 408 HB -0.05 0.11 0.23 -0.04 1.89 2.14 1xtfA1 ILE 408 HG12 -0.04 -0.00 0.06 -0.04 1.49 1.47 1xtfA1 ILE 408 HG13 -0.09 -0.09 0.11 -0.04 1.21 1.10 1xtfA1 ILE 408 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 1xtfA1 ILE 408 HD13 -0.01 0.01 0.07 -0.04 0.88 0.91 1xtfA1 ASN 409 H -0.02 0.51 0.01 -0.55 8.53 8.48 1xtfA1 ASN 409 HA 0.02 0.01 0.47 -0.75 4.76 4.50 1xtfA1 ASN 409 HB2 0.07 -0.02 0.12 -0.04 2.88 3.01 1xtfA1 ASN 409 HB3 0.16 0.24 0.10 -0.04 2.79 3.25 1xtfA1 ASN 409 HD21 0.07 0.01 0.14 -0.04 7.03 7.21 1xtfA1 ASN 409 HD22 0.16 0.50 0.25 -0.04 7.74 8.62 1xtfA1 ASN 410 H -0.01 0.57 -0.81 -0.55 8.53 7.73 1xtfA1 ASN 410 HA 0.01 0.14 0.26 -0.75 4.76 4.42 1xtfA1 ASN 410 HB2 -0.01 -0.08 0.11 -0.04 2.88 2.86 1xtfA1 ASN 410 HB3 -0.03 0.22 0.13 -0.04 2.79 3.07 1xtfA1 ASN 410 HD21 -0.01 -0.17 0.12 -0.04 7.03 6.93 1xtfA1 ASN 410 HD22 -0.02 0.54 0.23 -0.04 7.74 8.45 1xtfA1 MET 411 H -0.02 0.09 -0.37 -0.55 8.47 7.62 1xtfA1 MET 411 HA -0.03 0.11 0.51 -0.75 4.52 4.35 1xtfA1 MET 411 HB2 -0.03 0.01 0.01 -0.04 2.15 2.10 1xtfA1 MET 411 HB3 -0.03 -0.01 0.05 -0.04 2.03 2.00 1xtfA1 MET 411 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 1xtfA1 MET 411 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.49 1xtfA1 MET 411 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.91 1xtfA1 ASN 412 H -0.14 0.52 -0.24 -0.55 8.53 8.13 1xtfA1 ASN 412 HA -0.24 0.13 0.87 -0.75 4.76 4.76 1xtfA1 ASN 412 HB2 -0.39 0.17 0.13 -0.04 2.88 2.74 1xtfA1 ASN 412 HB3 -0.95 -0.04 0.07 -0.04 2.79 1.83 1xtfA1 ASN 412 HD21 0.03 0.01 0.07 -0.04 7.03 7.10 1xtfA1 ASN 412 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.73 1xtfA1 PHE 413 H -0.12 0.32 -0.27 -0.55 8.34 7.72 1xtfA1 PHE 413 HA -0.13 0.27 0.90 -0.75 4.62 4.91 1xtfA1 PHE 413 HB2 -0.56 0.04 0.01 -0.04 3.15 2.60 1xtfA1 PHE 413 HB3 -1.00 -0.10 -0.17 -0.04 3.06 1.75 1xtfA1 PHE 413 HD2 -0.34 0.04 -0.23 -0.04 7.28 6.71 1xtfA1 PHE 413 HE2 -0.51 0.09 -0.15 -0.04 7.38 6.78 1xtfA1 PHE 413 HZ -1.60 -0.03 -0.06 -0.04 7.32 5.58 1xtfA1 THR 414 H 0.14 0.59 0.18 -0.55 8.28 8.64 1xtfA1 THR 414 HA 0.13 0.20 0.95 -0.75 4.39 4.92 1xtfA1 THR 414 HB 0.04 -0.11 0.18 -0.04 4.32 4.39 1xtfA1 THR 414 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 1xtfA1 LYS 415 H 0.22 0.19 0.11 -0.55 8.42 8.39 1xtfA1 LYS 415 HA -0.33 0.13 0.53 -0.75 4.32 3.90 1xtfA1 LYS 415 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 1xtfA1 LYS 415 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.78 1xtfA1 LYS 415 HG2 -0.31 -0.12 -0.15 -0.04 1.46 0.85 1xtfA1 LYS 415 HG3 -0.72 0.04 -0.02 -0.04 1.46 0.73 1xtfA1 LYS 415 HD2 -0.13 -0.00 -0.13 -0.04 1.69 1.39 1xtfA1 LYS 415 HD3 -0.24 -0.03 -0.21 -0.04 1.68 1.16 1xtfA1 LYS 415 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 1xtfA1 LYS 415 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.79 1xtfA1 LEU 416 H -0.32 0.54 0.44 -0.55 8.37 8.48 1xtfA1 LEU 416 HA -0.05 0.18 0.95 -0.75 4.35 4.68 1xtfA1 LEU 416 HB2 -0.40 0.00 0.03 -0.04 1.64 1.23 1xtfA1 LEU 416 HB3 -0.20 -0.03 0.04 -0.04 1.64 1.41 1xtfA1 LEU 416 HG -0.07 0.11 -0.09 -0.04 1.64 1.55 1xtfA1 LEU 416 HD13 -0.18 -0.02 -0.11 -0.04 0.93 0.58 1xtfA1 LEU 416 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 1xtfA1 LYS 417 H -0.33 0.18 0.26 -0.55 8.42 7.98 1xtfA1 LYS 417 HA -0.10 0.04 0.50 -0.75 4.32 4.00 1xtfA1 LYS 417 HB2 0.08 0.22 0.14 -0.04 1.87 2.27 1xtfA1 LYS 417 HB3 -0.05 -0.13 -0.14 -0.04 1.79 1.44 1xtfA1 LYS 417 HG2 -0.04 0.12 -0.30 -0.04 1.46 1.21 1xtfA1 LYS 417 HG3 0.04 -0.04 0.17 -0.04 1.46 1.58 1xtfA1 LYS 417 HD2 0.20 -0.08 0.08 -0.04 1.69 1.85 1xtfA1 LYS 417 HD3 0.29 -0.03 0.05 -0.04 1.68 1.95 1xtfA1 LYS 417 HE2 0.32 0.09 0.12 -0.04 2.99 3.48 1xtfA1 LYS 417 HE3 0.14 -0.08 0.12 -0.04 2.99 3.12 1xtfA1 ASN 418 H -0.13 0.14 0.21 -0.55 8.53 8.21 1xtfA1 ASN 418 HA -0.41 0.16 0.92 -0.75 4.76 4.68 1xtfA1 ASN 418 HB2 -0.09 -0.05 0.05 -0.04 2.88 2.76 1xtfA1 ASN 418 HB3 -0.12 0.13 0.02 -0.04 2.79 2.78 1xtfA1 ASN 418 HD21 -0.13 -0.03 -0.06 -0.04 7.03 6.77 1xtfA1 ASN 418 HD22 -0.17 0.11 -0.02 -0.04 7.74 7.62 1xtfA1 PHE 419 H -0.23 0.79 0.23 -0.55 8.34 8.58 1xtfA1 PHE 419 HA 0.01 0.15 0.77 -0.75 4.62 4.80 1xtfA1 PHE 419 HB2 0.03 0.09 0.12 -0.04 3.15 3.35 1xtfA1 PHE 419 HB3 0.09 -0.03 -0.07 -0.04 3.06 3.01 1xtfA1 PHE 419 HD2 0.04 0.20 -0.30 -0.04 7.28 7.18 1xtfA1 PHE 419 HE2 0.05 0.01 -0.18 -0.04 7.38 7.22 1xtfA1 PHE 419 HZ -0.15 -0.04 -0.27 -0.04 7.32 6.82 1xtfA1 THR 420 H 0.11 0.19 0.03 -0.55 8.28 8.06 1xtfA1 THR 420 HA -0.01 -0.02 0.25 -0.75 4.39 3.85 1xtfA1 THR 420 HB 0.03 0.03 0.12 -0.04 4.32 4.46 1xtfA1 THR 420 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1xtfA1 PRO 421 HA -0.30 0.07 0.63 -0.51 4.44 4.34 1xtfA1 PRO 421 HB2 0.27 -0.03 -0.03 -0.04 2.28 2.44 1xtfA1 PRO 421 HB3 -0.21 0.01 0.06 -0.04 2.02 1.84 1xtfA1 PRO 421 HG2 0.15 0.05 0.04 -0.04 2.03 2.23 1xtfA1 PRO 421 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 1xtfA1 PRO 421 HD2 0.14 0.08 0.03 -0.04 3.68 3.89 1xtfA1 PRO 421 HD3 0.06 0.05 0.12 -0.04 3.65 3.83 1xtfA1 GLY 422 H -0.63 0.16 0.15 -0.55 8.43 7.57 1xtfA1 GLY 422 HA2 -0.38 0.20 0.80 -0.51 4.01 4.11 1xtfA1 GLY 422 HA3 -0.28 0.00 0.32 -0.51 4.01 3.54 1xtfA1 HIS 423 H -0.25 0.20 -0.02 -0.55 8.41 7.79 1xtfA1 HIS 423 HA -0.50 0.04 0.56 -0.75 4.63 3.98 1xtfA1 HIS 423 HB2 -0.25 -0.01 -0.13 -0.04 3.26 2.83 1xtfA1 HIS 423 HB3 -0.25 0.21 -0.08 -0.04 3.20 3.04 1xtfA1 HIS 423 HD2 -0.23 0.03 -0.12 -0.04 6.97 6.61 1xtfA1 HIS 423 HE1 -0.64 0.24 -0.22 -0.04 7.75 7.09 1xtfA1 HIS 424 H -1.65 0.08 -0.01 -0.55 8.41 6.28 1xtfA1 HIS 424 HA -0.16 0.17 0.52 -0.75 4.63 4.40 1xtfA1 HIS 424 HB2 -0.23 -0.15 0.20 -0.04 3.26 3.04 1xtfA1 HIS 424 HB3 -0.39 0.01 0.04 -0.04 3.20 2.81 1xtfA1 HIS 424 HD2 -0.50 -0.01 -0.00 -0.04 6.97 6.42 1xtfA1 HIS 424 HE1 -0.11 -0.02 -0.06 -0.04 7.75 7.52 1xtfA1 HIS 425 H 0.03 0.14 0.10 -0.55 8.41 8.13 1xtfA1 HIS 425 HA 0.18 0.25 0.85 -0.75 4.63 5.15 1xtfA1 HIS 425 HB2 0.09 -0.01 -0.14 -0.04 3.26 3.17 1xtfA1 HIS 425 HB3 -0.11 0.21 -0.01 -0.04 3.20 3.25 1xtfA1 HIS 425 HD2 0.02 0.01 -0.09 -0.04 6.97 6.87 1xtfA1 HIS 425 HE1 -0.63 0.05 -0.10 -0.04 7.75 7.03 1xtfA1 HIS 426 H 0.37 0.17 -0.13 -0.55 8.41 8.27 1xtfA1 HIS 426 HA -0.17 0.13 0.57 -0.75 4.63 4.42 1xtfA1 HIS 426 HB2 -0.19 0.07 0.06 -0.04 3.26 3.17 1xtfA1 HIS 426 HB3 -0.17 0.02 0.20 -0.04 3.20 3.21 1xtfA1 HIS 426 HD2 -0.35 0.06 0.12 -0.04 6.97 6.76 1xtfA1 HIS 426 HE1 -0.05 -0.11 -0.02 -0.04 7.75 7.53 1xtfA1 HIS 427 H -0.10 0.36 0.25 -0.55 8.41 8.38 1xtfA1 HIS 427 HA 0.05 0.07 0.25 -0.75 4.63 4.24 1xtfA1 HIS 427 HB2 -0.30 0.04 -0.18 -0.04 3.26 2.78 1xtfA1 HIS 427 HB3 -0.46 -0.17 0.23 -0.04 3.20 2.76 1xtfA1 HIS 427 HD2 -0.13 -0.04 0.11 -0.04 6.97 6.86 1xtfA1 HIS 427 HE1 -0.39 -0.02 -0.02 -0.04 7.75 7.27 1xtfA1 HIS 428 H -0.26 0.10 0.09 -0.55 8.41 7.80 1xtfA1 HIS 428 HA 0.20 0.03 0.19 -0.75 4.63 4.30 1xtfA1 HIS 428 HB2 0.09 0.11 -0.01 -0.04 3.26 3.41 1xtfA1 HIS 428 HB3 0.10 0.00 0.05 -0.04 3.20 3.30 1xtfA1 HIS 428 HD2 0.66 -0.01 0.04 -0.04 6.97 7.61 1xtfA1 HIS 428 HE1 0.03 -0.00 0.07 -0.04 7.75 7.80