============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. HIS 7 0.900 -6.912 95.948 38.627 -99.200 -91.000 PHE 10 1.000 7.254 99.242 35.435 -99.200 -91.000 TRP 12 1.040 3.673 98.145 29.066 -99.200 -91.000 TRP6 12 1.020 1.663 96.911 29.276 -99.200 -91.000 TYR 21 0.840 15.460 94.357 20.147 -99.200 -91.000 HIS 31 0.900 -1.456 81.971 20.671 -99.200 -91.000 TYR 37 0.840 7.090 83.443 31.597 -99.200 -91.000 TYR 38 0.840 5.932 79.576 28.734 -99.200 -91.000 HIS 43 0.900 13.830 77.141 25.079 -99.200 -91.000 TRP 55 1.040 -5.394 98.938 21.470 -99.200 -91.000 TRP6 55 1.020 -6.577 97.503 22.936 -99.200 -91.000 TYR 72 0.840 -9.370 71.280 21.612 -99.200 -91.000 TRP 74 1.040 -8.137 64.134 15.342 -99.200 -91.000 TRP6 74 1.020 -8.584 61.858 14.860 -99.200 -91.000 TYR 81 0.840 -5.939 72.998 22.025 -99.200 -91.000 TRP 88 1.040 -4.126 78.203 30.434 -99.200 -91.000 TRP6 88 1.020 -4.405 80.543 30.661 -99.200 -91.000 TYR 97 0.840 -1.467 90.569 36.639 -99.200 -91.000 PHE 99 1.000 -3.194 84.480 35.199 -99.200 -91.000 PHE 101 1.000 -6.563 78.274 35.461 -99.200 -91.000 HIS 111 0.900 -28.315 70.028 23.014 -99.200 -91.000 PHE 128 1.000 -7.383 53.834 27.132 -99.200 -91.000 TRP 135 1.040 -22.168 59.913 28.801 -99.200 -91.000 TRP6 135 1.020 -22.757 61.604 27.247 -99.200 -91.000 TYR 156 0.840 -32.757 70.065 17.552 -99.200 -91.000 TYR 163 0.840 -17.743 68.762 35.018 -99.200 -91.000 HIS 172 0.900 -10.133 89.408 27.851 -99.200 -91.000 HIS 174 0.900 -6.428 92.327 34.976 -99.200 -91.000 TRP 177 1.040 -2.810 94.239 30.322 -99.200 -91.000 TRP6 177 1.020 -4.593 95.195 31.551 -99.200 -91.000 PHE 179 1.000 2.025 84.274 29.619 -99.200 -91.000 PHE 199 1.000 8.485 89.977 7.618 -99.200 -91.000 HIS 228 0.900 -4.385 92.211 11.324 -99.200 -91.000 PHE 238 1.000 5.594 82.289 5.487 -99.200 -91.000 HIS 245 0.900 -13.750 82.903 7.607 -99.200 -91.000 PHE 255 1.000 -28.157 90.301 35.501 -99.200 -91.000 HIS 259 0.900 -23.363 79.017 33.493 -99.200 -91.000 HIS 267 0.900 -28.200 69.385 17.160 -99.200 -91.000 HIS 269 0.900 -24.980 76.412 15.913 -99.200 -91.000 TYR 271 0.840 -20.213 77.618 21.349 -99.200 -91.000 HIS 276 0.900 -14.440 87.327 41.217 -99.200 -91.000 TYR 289 0.840 -19.194 88.124 6.457 -99.200 -91.000 TYR 292 0.840 -8.201 90.668 7.076 -99.200 -91.000 PHE 298 1.000 -28.569 92.024 17.356 -99.200 -91.000 HIS 299 0.900 -27.399 86.774 10.338 -99.200 -91.000 PHE 312 1.000 -27.417 78.050 30.159 -99.200 -91.000 PHE 315 1.000 -28.002 82.555 31.598 -99.200 -91.000 HIS 319 0.900 -32.014 93.587 30.950 -99.200 -91.000 TRP 324 1.040 -15.939 91.504 21.951 -99.200 -91.000 TRP6 324 1.020 -17.067 91.146 24.005 -99.200 -91.000 TYR 347 0.840 12.209 79.692 13.730 -99.200 -91.000 TRP 352 1.040 -2.567 78.693 17.967 -99.200 -91.000 TRP6 352 1.020 -2.658 76.949 19.563 -99.200 -91.000 PHE 357 1.000 -7.756 83.261 27.342 -99.200 -91.000 TYR 365 0.840 6.956 74.281 27.402 -99.200 -91.000 HIS 369 0.900 11.651 72.542 21.849 -99.200 -91.000 HIS 373 0.900 15.559 72.703 21.399 -99.200 -91.000 HIS 377 0.900 7.922 70.163 23.172 -99.200 -91.000 PHE 383 1.000 -1.044 70.646 16.441 -99.200 -91.000 PHE 388 1.000 -2.826 72.531 6.587 -99.200 -91.000 HIS 392 0.900 -1.085 63.062 10.678 -99.200 -91.000 HIS 397 0.900 -13.689 71.171 10.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x31B1 ALA 1 HA -0.02 -0.02 0.14 -0.75 4.34 3.69 1x31B1 ALA 1 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 1x31B1 ASP 2 H -0.03 0.19 0.12 -0.55 8.40 8.14 1x31B1 ASP 2 HA -0.02 0.19 0.86 -0.75 4.63 4.91 1x31B1 ASP 2 HB2 -0.06 -0.01 0.03 -0.04 2.71 2.63 1x31B1 ASP 2 HB3 -0.05 -0.17 -0.01 -0.04 2.70 2.43 1x31B1 LEU 3 H -0.02 0.20 0.09 -0.55 8.37 8.10 1x31B1 LEU 3 HA -0.02 0.18 0.74 -0.75 4.35 4.49 1x31B1 LEU 3 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 1x31B1 LEU 3 HB3 -0.01 0.00 0.16 -0.04 1.64 1.75 1x31B1 LEU 3 HG -0.01 -0.03 -0.19 -0.04 1.64 1.37 1x31B1 LEU 3 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.86 1x31B1 LEU 3 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1x31B1 LEU 4 H -0.04 -0.05 -0.29 -0.55 8.37 7.44 1x31B1 LEU 4 HA -0.04 0.18 0.56 -0.75 4.35 4.30 1x31B1 LEU 4 HB2 -0.06 -0.09 -0.15 -0.04 1.64 1.30 1x31B1 LEU 4 HB3 -0.05 0.15 -0.24 -0.04 1.64 1.46 1x31B1 LEU 4 HG -0.03 -0.17 -0.06 -0.04 1.64 1.34 1x31B1 LEU 4 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 1x31B1 LEU 4 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.81 1x31B1 PRO 5 HA -0.10 0.06 0.46 -0.51 4.44 4.35 1x31B1 PRO 5 HB2 -0.19 -0.06 -0.09 -0.04 2.28 1.90 1x31B1 PRO 5 HB3 -0.08 0.04 0.08 -0.04 2.02 2.01 1x31B1 PRO 5 HG2 -0.28 0.05 0.13 -0.04 2.03 1.90 1x31B1 PRO 5 HG3 -0.10 0.07 0.13 -0.04 2.03 2.08 1x31B1 PRO 5 HD2 -0.07 0.20 0.15 -0.04 3.68 3.92 1x31B1 PRO 5 HD3 -0.06 0.14 0.21 -0.04 3.65 3.90 1x31B1 GLU 6 H -0.11 0.00 0.18 -0.55 8.60 8.12 1x31B1 GLU 6 HA -0.26 0.29 0.88 -0.75 4.29 4.45 1x31B1 GLU 6 HB2 -0.06 -0.04 0.07 -0.04 2.09 2.02 1x31B1 GLU 6 HB3 -0.31 -0.02 0.09 -0.04 1.99 1.70 1x31B1 GLU 6 HG2 -0.12 0.13 0.02 -0.04 2.34 2.32 1x31B1 GLU 6 HG3 -0.09 0.02 -0.09 -0.04 2.34 2.14 1x31B1 HIS 7 H -0.04 -0.08 0.02 -0.55 8.41 7.76 1x31B1 HIS 7 HA 0.16 0.22 0.76 -0.75 4.63 5.02 1x31B1 HIS 7 HB2 0.02 -0.06 0.12 -0.04 3.26 3.30 1x31B1 HIS 7 HB3 0.05 0.06 0.07 -0.04 3.20 3.34 1x31B1 HIS 7 HD2 0.33 0.02 -0.00 -0.04 6.97 7.26 1x31B1 HIS 7 HE1 0.11 -0.02 -0.06 -0.04 7.75 7.74 1x31B1 PRO 8 HA -0.04 -0.02 0.42 -0.51 4.44 4.29 1x31B1 PRO 8 HB2 0.01 0.06 -0.07 -0.04 2.28 2.23 1x31B1 PRO 8 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 1x31B1 PRO 8 HG2 -0.17 0.12 -0.04 -0.04 2.03 1.89 1x31B1 PRO 8 HG3 -0.31 0.04 -0.03 -0.04 2.03 1.69 1x31B1 PRO 8 HD2 0.05 0.12 -0.05 -0.04 3.68 3.76 1x31B1 PRO 8 HD3 -0.50 0.06 -0.59 -0.04 3.65 2.58 1x31B1 GLU 9 H 0.01 0.12 0.19 -0.55 8.60 8.38 1x31B1 GLU 9 HA -0.01 0.12 0.47 -0.75 4.29 4.11 1x31B1 GLU 9 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 1x31B1 GLU 9 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1x31B1 GLU 9 HG2 0.01 -0.00 0.11 -0.04 2.34 2.42 1x31B1 GLU 9 HG3 -0.00 0.01 0.10 -0.04 2.34 2.40 1x31B1 PHE 10 H 0.07 0.12 -0.31 -0.55 8.34 7.67 1x31B1 PHE 10 HA -0.14 0.13 0.75 -0.75 4.62 4.61 1x31B1 PHE 10 HB2 -0.05 0.01 -0.17 -0.04 3.15 2.91 1x31B1 PHE 10 HB3 -0.03 0.00 -0.02 -0.04 3.06 2.98 1x31B1 PHE 10 HD2 -0.03 0.04 -0.12 -0.04 7.28 7.13 1x31B1 PHE 10 HE2 0.01 0.04 -0.15 -0.04 7.38 7.24 1x31B1 PHE 10 HZ 0.05 -0.04 -0.30 -0.04 7.32 6.98 1x31B1 LEU 11 H -0.99 0.07 0.07 -0.55 8.37 6.98 1x31B1 LEU 11 HA -0.22 0.26 1.02 -0.75 4.35 4.66 1x31B1 LEU 11 HB2 -1.43 -0.05 0.09 -0.04 1.64 0.21 1x31B1 LEU 11 HB3 -0.72 -0.00 -0.05 -0.04 1.64 0.83 1x31B1 LEU 11 HG -0.43 0.04 -0.31 -0.04 1.64 0.89 1x31B1 LEU 11 HD13 -0.95 -0.02 -0.07 -0.04 0.93 -0.16 1x31B1 LEU 11 HD23 0.12 0.03 -0.09 -0.04 0.89 0.92 1x31B1 TRP 12 H -1.19 0.15 0.19 -0.55 7.97 6.57 1x31B1 TRP 12 HA -0.27 0.17 0.58 -0.75 4.62 4.35 1x31B1 TRP 12 HB2 -0.06 0.07 0.14 -0.04 3.23 3.34 1x31B1 TRP 12 HB3 -0.10 0.17 -0.26 -0.04 3.23 2.99 1x31B1 TRP 12 HD1 -0.08 0.12 -0.55 -0.04 7.22 6.67 1x31B1 TRP 12 HE1 -0.08 -0.03 -0.10 -0.04 10.20 9.96 1x31B1 TRP 12 HE3 -0.06 0.14 -0.30 -0.04 7.59 7.32 1x31B1 TRP 12 HZ2 -0.12 -0.03 -0.05 -0.04 7.44 7.20 1x31B1 TRP 12 HZ3 -0.09 -0.02 -0.07 -0.04 7.13 6.90 1x31B1 TRP 12 HH2 -0.46 0.00 -0.08 -0.04 7.19 6.61 1x31B1 ASN 13 H 0.30 0.21 0.20 -0.55 8.53 8.70 1x31B1 ASN 13 HA 0.24 0.10 0.77 -0.75 4.76 5.12 1x31B1 ASN 13 HB2 0.20 0.06 0.10 -0.04 2.88 3.20 1x31B1 ASN 13 HB3 0.18 -0.03 0.04 -0.04 2.79 2.94 1x31B1 ASN 13 HD21 0.24 0.02 -0.06 -0.04 7.03 7.18 1x31B1 ASN 13 HD22 0.25 -0.02 0.00 -0.04 7.74 7.93 1x31B1 ASN 14 H 0.16 0.12 0.07 -0.55 8.53 8.33 1x31B1 ASN 14 HA 0.13 0.29 0.92 -0.75 4.76 5.35 1x31B1 ASN 14 HB2 0.11 -0.04 0.22 -0.04 2.88 3.13 1x31B1 ASN 14 HB3 0.11 0.01 0.13 -0.04 2.79 2.99 1x31B1 ASN 14 HD21 0.66 -0.05 -0.16 -0.04 7.03 7.44 1x31B1 ASN 14 HD22 0.22 0.12 -0.06 -0.04 7.74 7.97 1x31B1 PRO 15 HA 0.07 0.06 0.61 -0.51 4.44 4.66 1x31B1 PRO 15 HB2 0.08 0.15 0.01 -0.04 2.28 2.48 1x31B1 PRO 15 HB3 0.08 -0.03 0.03 -0.04 2.02 2.06 1x31B1 PRO 15 HG2 0.07 0.03 -0.15 -0.04 2.03 1.94 1x31B1 PRO 15 HG3 0.09 0.04 -0.02 -0.04 2.03 2.10 1x31B1 PRO 15 HD2 0.07 0.32 0.11 -0.04 3.68 4.14 1x31B1 PRO 15 HD3 0.12 -0.03 -0.44 -0.04 3.65 3.26 1x31B1 GLU 16 H 0.05 0.05 0.14 -0.55 8.60 8.29 1x31B1 GLU 16 HA 0.04 0.12 0.53 -0.75 4.29 4.22 1x31B1 GLU 16 HB2 0.04 -0.05 0.06 -0.04 2.09 2.09 1x31B1 GLU 16 HB3 0.03 0.11 0.06 -0.04 1.99 2.15 1x31B1 GLU 16 HG2 0.03 -0.06 0.08 -0.04 2.34 2.35 1x31B1 GLU 16 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 1x31B1 PRO 17 HA 0.16 0.00 0.40 -0.51 4.44 4.50 1x31B1 PRO 17 HB2 0.11 0.14 -0.12 -0.04 2.28 2.36 1x31B1 PRO 17 HB3 0.06 -0.06 -0.02 -0.04 2.02 1.96 1x31B1 PRO 17 HG2 0.04 0.06 0.02 -0.04 2.03 2.11 1x31B1 PRO 17 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 1x31B1 PRO 17 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 1x31B1 PRO 17 HD3 0.03 0.13 0.14 -0.04 3.65 3.91 1x31B1 LYS 18 H 0.32 0.06 0.08 -0.55 8.42 8.32 1x31B1 LYS 18 HA -0.02 0.13 0.58 -0.75 4.32 4.26 1x31B1 LYS 18 HB2 -0.73 0.06 0.06 -0.04 1.87 1.22 1x31B1 LYS 18 HB3 -0.29 -0.13 0.16 -0.04 1.79 1.50 1x31B1 LYS 18 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.38 1x31B1 LYS 18 HG3 0.05 0.05 0.01 -0.04 1.46 1.53 1x31B1 LYS 18 HD2 -0.27 0.04 0.04 -0.04 1.69 1.46 1x31B1 LYS 18 HD3 -0.20 -0.04 0.05 -0.04 1.68 1.46 1x31B1 LYS 18 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1x31B1 LYS 18 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.91 1x31B1 LYS 19 H -0.09 0.10 0.15 -0.55 8.42 8.03 1x31B1 LYS 19 HA -0.01 0.14 0.42 -0.75 4.32 4.12 1x31B1 LYS 19 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.93 1x31B1 LYS 19 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.76 1x31B1 LYS 19 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.30 1x31B1 LYS 19 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 1x31B1 LYS 19 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1x31B1 LYS 19 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 1x31B1 LYS 19 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1x31B1 LYS 19 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1x31B1 SER 20 H -0.24 0.14 -0.10 -0.55 8.46 7.72 1x31B1 SER 20 HA 0.03 0.25 0.54 -0.75 4.49 4.55 1x31B1 SER 20 HB2 -0.00 0.06 -0.06 -0.04 3.95 3.91 1x31B1 SER 20 HB3 -0.02 0.02 -0.20 -0.04 3.93 3.69 1x31B1 TYR 21 H 0.12 0.62 0.23 -0.55 8.29 8.70 1x31B1 TYR 21 HA 0.01 0.11 0.60 -0.75 4.56 4.52 1x31B1 TYR 21 HB2 0.02 -0.01 -0.23 -0.04 3.06 2.79 1x31B1 TYR 21 HB3 0.02 0.05 -0.09 -0.04 2.98 2.92 1x31B1 TYR 21 HD2 0.01 -0.01 -0.37 -0.04 7.15 6.74 1x31B1 TYR 21 HE2 0.01 0.06 -0.07 -0.04 6.85 6.80 1x31B1 ASP 22 H 0.13 0.39 0.23 -0.55 8.40 8.60 1x31B1 ASP 22 HA 0.06 0.02 0.61 -0.75 4.63 4.56 1x31B1 ASP 22 HB2 0.06 0.14 0.16 -0.04 2.71 3.02 1x31B1 ASP 22 HB3 0.04 0.01 0.09 -0.04 2.70 2.79 1x31B1 VAL 23 H 0.11 0.34 0.08 -0.55 8.24 8.22 1x31B1 VAL 23 HA 0.07 0.35 0.92 -0.75 4.13 4.72 1x31B1 VAL 23 HB 0.03 -0.04 -0.03 -0.04 2.12 2.04 1x31B1 VAL 23 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 1x31B1 VAL 23 HG23 0.03 0.00 -0.30 -0.04 0.95 0.64 1x31B1 VAL 24 H 0.07 0.68 0.30 -0.55 8.24 8.74 1x31B1 VAL 24 HA -0.07 0.18 1.01 -0.75 4.13 4.50 1x31B1 VAL 24 HB 0.06 -0.00 0.05 -0.04 2.12 2.19 1x31B1 VAL 24 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.61 1x31B1 VAL 24 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 1x31B1 ILE 25 H -0.06 0.86 0.34 -0.55 8.25 8.84 1x31B1 ILE 25 HA 0.03 0.17 0.99 -0.75 4.18 4.61 1x31B1 ILE 25 HB -0.04 0.01 0.16 -0.04 1.89 1.98 1x31B1 ILE 25 HG12 0.02 -0.02 -0.17 -0.04 1.49 1.27 1x31B1 ILE 25 HG13 -0.01 -0.01 -0.29 -0.04 1.21 0.86 1x31B1 ILE 25 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1x31B1 ILE 25 HD13 -0.02 0.03 -0.18 -0.04 0.88 0.67 1x31B1 VAL 26 H 0.06 0.85 0.35 -0.55 8.24 8.96 1x31B1 VAL 26 HA -0.01 0.13 0.86 -0.75 4.13 4.36 1x31B1 VAL 26 HB 0.11 -0.12 0.26 -0.04 2.12 2.33 1x31B1 VAL 26 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1x31B1 VAL 26 HG23 0.11 0.05 -0.11 -0.04 0.95 0.96 1x31B1 GLY 27 H -0.05 0.76 0.22 -0.55 8.43 8.81 1x31B1 GLY 27 HA2 -0.07 -0.14 0.45 -0.51 4.01 3.74 1x31B1 GLY 27 HA3 -0.03 0.31 0.85 -0.51 4.01 4.63 1x31B1 GLY 28 H -0.11 0.07 0.11 -0.55 8.43 7.95 1x31B1 GLY 28 HA2 -0.11 0.28 0.59 -0.51 4.01 4.26 1x31B1 GLY 28 HA3 -0.14 0.04 0.28 -0.51 4.01 3.68 1x31B1 GLY 29 H -0.10 0.18 -0.44 -0.55 8.43 7.52 1x31B1 GLY 29 HA2 -0.13 0.13 0.69 -0.51 4.01 4.19 1x31B1 GLY 29 HA3 -0.13 -0.06 0.33 -0.51 4.01 3.64 1x31B1 GLY 30 H -0.10 0.07 0.12 -0.55 8.43 7.97 1x31B1 GLY 30 HA2 -0.09 0.20 0.35 -0.51 4.01 3.95 1x31B1 GLY 30 HA3 -0.03 0.09 0.29 -0.51 4.01 3.85 1x31B1 HIS 31 H -0.06 -0.03 -0.16 -0.55 8.41 7.61 1x31B1 HIS 31 HA -0.29 0.21 0.45 -0.75 4.63 4.24 1x31B1 HIS 31 HB2 -0.14 -0.09 0.01 -0.04 3.26 3.01 1x31B1 HIS 31 HB3 -0.16 0.11 -0.10 -0.04 3.20 3.01 1x31B1 HIS 31 HD2 -0.32 -0.10 -0.20 -0.04 6.97 6.30 1x31B1 HIS 31 HE1 -2.47 -0.03 -0.09 -0.04 7.75 5.11 1x31B1 GLY 32 H -0.04 -0.07 -0.26 -0.55 8.43 7.52 1x31B1 GLY 32 HA2 -0.02 0.06 0.31 -0.51 4.01 3.86 1x31B1 GLY 32 HA3 -0.05 0.37 0.28 -0.51 4.01 4.10 1x31B1 LEU 33 H -0.11 0.46 -0.24 -0.55 8.37 7.93 1x31B1 LEU 33 HA -0.07 0.07 0.27 -0.75 4.35 3.87 1x31B1 LEU 33 HB2 -0.13 0.02 0.01 -0.04 1.64 1.50 1x31B1 LEU 33 HB3 -0.03 0.02 -0.16 -0.04 1.64 1.44 1x31B1 LEU 33 HG -0.10 -0.07 -0.16 -0.04 1.64 1.27 1x31B1 LEU 33 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.69 1x31B1 LEU 33 HD23 -0.11 0.00 -0.10 -0.04 0.89 0.64 1x31B1 ALA 34 H -0.35 0.42 -0.30 -0.55 8.40 7.62 1x31B1 ALA 34 HA -0.90 0.06 0.41 -0.75 4.34 3.16 1x31B1 ALA 34 HB3 -0.70 -0.01 0.08 -0.04 1.41 0.74 1x31B1 THR 35 H -0.11 0.57 -0.23 -0.55 8.28 7.95 1x31B1 THR 35 HA 0.05 0.09 0.42 -0.75 4.39 4.20 1x31B1 THR 35 HB -0.02 0.15 0.09 -0.04 4.32 4.50 1x31B1 THR 35 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 1x31B1 ALA 36 H -0.03 0.43 -0.27 -0.55 8.40 7.99 1x31B1 ALA 36 HA 0.01 0.03 0.29 -0.75 4.34 3.91 1x31B1 ALA 36 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.37 1x31B1 TYR 37 H 0.09 0.40 -0.26 -0.55 8.29 7.96 1x31B1 TYR 37 HA -0.03 0.07 0.39 -0.75 4.56 4.25 1x31B1 TYR 37 HB2 0.10 0.06 0.12 -0.04 3.06 3.30 1x31B1 TYR 37 HB3 -0.16 0.08 0.19 -0.04 2.98 3.05 1x31B1 TYR 37 HD2 -0.68 -0.01 -0.09 -0.04 7.15 6.32 1x31B1 TYR 37 HE2 -0.27 0.03 -0.08 -0.04 6.85 6.49 1x31B1 TYR 38 H 0.10 0.60 -0.09 -0.55 8.29 8.35 1x31B1 TYR 38 HA -0.24 -0.00 0.49 -0.75 4.56 4.06 1x31B1 TYR 38 HB2 -0.01 0.16 -0.07 -0.04 3.06 3.10 1x31B1 TYR 38 HB3 -0.10 -0.04 0.03 -0.04 2.98 2.84 1x31B1 TYR 38 HD2 0.02 0.02 -0.12 -0.04 7.15 7.04 1x31B1 TYR 38 HE2 0.13 -0.03 -0.01 -0.04 6.85 6.91 1x31B1 LEU 39 H 0.04 0.38 -0.50 -0.55 8.37 7.74 1x31B1 LEU 39 HA 0.17 -0.02 0.42 -0.75 4.35 4.17 1x31B1 LEU 39 HB2 0.03 0.25 0.15 -0.04 1.64 2.04 1x31B1 LEU 39 HB3 0.02 0.19 -0.00 -0.04 1.64 1.81 1x31B1 LEU 39 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 1x31B1 LEU 39 HD13 -0.00 -0.04 0.02 -0.04 0.93 0.87 1x31B1 LEU 39 HD23 0.00 -0.03 -0.19 -0.04 0.89 0.63 1x31B1 ALA 40 H -0.07 0.34 -0.19 -0.55 8.40 7.93 1x31B1 ALA 40 HA -0.03 0.07 0.30 -0.75 4.34 3.93 1x31B1 ALA 40 HB3 -0.05 0.03 0.05 -0.04 1.41 1.39 1x31B1 LYS 41 H -0.30 0.54 0.06 -0.55 8.42 8.16 1x31B1 LYS 41 HA -0.19 0.11 0.48 -0.75 4.32 3.96 1x31B1 LYS 41 HB2 -0.95 0.09 0.08 -0.04 1.87 1.05 1x31B1 LYS 41 HB3 -0.44 -0.12 0.10 -0.04 1.79 1.28 1x31B1 LYS 41 HG2 -0.22 -0.05 -0.07 -0.04 1.46 1.07 1x31B1 LYS 41 HG3 -0.11 -0.01 -0.19 -0.04 1.46 1.12 1x31B1 LYS 41 HD2 -0.12 0.02 0.05 -0.04 1.69 1.60 1x31B1 LYS 41 HD3 -0.22 0.03 -0.01 -0.04 1.68 1.43 1x31B1 LYS 41 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 1x31B1 LYS 41 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1x31B1 ASN 42 H -0.17 0.40 -0.03 -0.55 8.53 8.19 1x31B1 ASN 42 HA -0.18 0.17 0.75 -0.75 4.76 4.75 1x31B1 ASN 42 HB2 -0.61 0.18 0.08 -0.04 2.88 2.49 1x31B1 ASN 42 HB3 -0.56 -0.05 0.05 -0.04 2.79 2.19 1x31B1 ASN 42 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 1x31B1 ASN 42 HD22 -0.75 -0.00 0.01 -0.04 7.74 6.96 1x31B1 HIS 43 H -0.12 0.19 -0.29 -0.55 8.41 7.64 1x31B1 HIS 43 HA -0.05 0.23 1.00 -0.75 4.63 5.05 1x31B1 HIS 43 HB2 -0.06 0.16 0.12 -0.04 3.26 3.45 1x31B1 HIS 43 HB3 -0.08 -0.04 0.14 -0.04 3.20 3.18 1x31B1 HIS 43 HD2 -0.05 0.03 -0.17 -0.04 6.97 6.74 1x31B1 HIS 43 HE1 0.07 -0.05 -0.06 -0.04 7.75 7.66 1x31B1 GLY 44 H -0.03 0.21 -0.26 -0.55 8.43 7.80 1x31B1 GLY 44 HA2 -0.02 0.13 0.31 -0.51 4.01 3.92 1x31B1 GLY 44 HA3 -0.00 0.03 0.43 -0.51 4.01 3.96 1x31B1 ILE 45 H 0.04 0.23 -0.56 -0.55 8.25 7.41 1x31B1 ILE 45 HA 0.01 -0.03 0.48 -0.75 4.18 3.89 1x31B1 ILE 45 HB 0.02 0.04 0.01 -0.04 1.89 1.92 1x31B1 ILE 45 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.37 1x31B1 ILE 45 HG13 0.03 0.13 -0.09 -0.04 1.21 1.24 1x31B1 ILE 45 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 1x31B1 ILE 45 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.73 1x31B1 THR 46 H 0.02 0.08 0.22 -0.55 8.28 8.06 1x31B1 THR 46 HA 0.02 0.22 0.86 -0.75 4.39 4.74 1x31B1 THR 46 HB 0.01 0.06 -0.04 -0.04 4.32 4.31 1x31B1 THR 46 HG23 0.02 0.00 0.06 -0.04 1.22 1.26 1x31B1 ASN 47 H 0.04 0.02 0.07 -0.55 8.53 8.12 1x31B1 ASN 47 HA 0.12 0.21 0.58 -0.75 4.76 4.92 1x31B1 ASN 47 HB2 0.04 0.06 0.17 -0.04 2.88 3.11 1x31B1 ASN 47 HB3 0.06 -0.08 0.28 -0.04 2.79 3.01 1x31B1 ASN 47 HD21 -0.02 0.09 -0.02 -0.04 7.03 7.04 1x31B1 ASN 47 HD22 0.03 0.01 0.08 -0.04 7.74 7.82 1x31B1 VAL 48 H 0.10 0.65 0.18 -0.55 8.24 8.61 1x31B1 VAL 48 HA 0.05 0.20 0.98 -0.75 4.13 4.60 1x31B1 VAL 48 HB -0.00 0.02 -0.13 -0.04 2.12 1.97 1x31B1 VAL 48 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.77 1x31B1 VAL 48 HG23 0.03 -0.02 -0.56 -0.04 0.95 0.36 1x31B1 ALA 49 H -0.21 0.50 0.36 -0.55 8.40 8.50 1x31B1 ALA 49 HA -0.33 0.30 0.98 -0.75 4.34 4.54 1x31B1 ALA 49 HB3 -1.22 -0.01 -0.03 -0.04 1.41 0.12 1x31B1 VAL 50 H -0.17 0.76 0.35 -0.55 8.24 8.63 1x31B1 VAL 50 HA -0.10 0.20 0.99 -0.75 4.13 4.47 1x31B1 VAL 50 HB -0.12 -0.02 0.09 -0.04 2.12 2.03 1x31B1 VAL 50 HG13 -0.10 -0.03 -0.30 -0.04 0.97 0.50 1x31B1 VAL 50 HG23 -0.07 0.01 -0.24 -0.04 0.95 0.60 1x31B1 LEU 51 H -0.08 0.72 0.30 -0.55 8.37 8.76 1x31B1 LEU 51 HA -0.09 0.36 1.02 -0.75 4.35 4.89 1x31B1 LEU 51 HB2 -0.06 -0.16 0.11 -0.04 1.64 1.48 1x31B1 LEU 51 HB3 -0.07 0.10 -0.05 -0.04 1.64 1.59 1x31B1 LEU 51 HG -0.09 0.03 -0.21 -0.04 1.64 1.34 1x31B1 LEU 51 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.64 1x31B1 LEU 51 HD23 -0.10 0.03 -0.29 -0.04 0.89 0.49 1x31B1 GLU 52 H -0.08 0.86 0.33 -0.55 8.60 9.16 1x31B1 GLU 52 HA -0.10 -0.12 0.89 -0.75 4.29 4.20 1x31B1 GLU 52 HB2 -0.13 -0.07 -0.10 -0.04 2.09 1.75 1x31B1 GLU 52 HB3 -0.11 0.21 0.06 -0.04 1.99 2.11 1x31B1 GLU 52 HG2 -0.15 -0.01 -0.44 -0.04 2.34 1.69 1x31B1 GLU 52 HG3 -0.10 0.15 -0.60 -0.04 2.34 1.75 1x31B1 LYS 53 H -0.11 0.05 0.07 -0.55 8.42 7.88 1x31B1 LYS 53 HA -0.06 0.04 -0.14 -0.75 4.32 3.41 1x31B1 LYS 53 HB2 -0.08 0.07 -0.05 -0.04 1.87 1.78 1x31B1 LYS 53 HB3 -0.10 -0.02 0.04 -0.04 1.79 1.68 1x31B1 LYS 53 HG2 -0.17 -0.14 0.07 -0.04 1.46 1.17 1x31B1 LYS 53 HG3 -0.13 0.05 -0.16 -0.04 1.46 1.19 1x31B1 LYS 53 HD2 -0.15 0.08 -0.05 -0.04 1.69 1.53 1x31B1 LYS 53 HD3 -0.23 0.00 0.01 -0.04 1.68 1.42 1x31B1 LYS 53 HE2 -0.72 0.03 -0.01 -0.04 2.99 2.25 1x31B1 LYS 53 HE3 -0.46 -0.10 -0.00 -0.04 2.99 2.39 1x31B1 GLY 54 H -0.11 -0.07 -0.29 -0.55 8.43 7.42 1x31B1 GLY 54 HA2 0.06 0.30 0.86 -0.51 4.01 4.72 1x31B1 GLY 54 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 1x31B1 TRP 55 H 0.07 0.15 0.10 -0.55 7.97 7.75 1x31B1 TRP 55 HA -0.00 0.18 0.74 -0.75 4.62 4.78 1x31B1 TRP 55 HB2 0.06 0.12 -0.01 -0.04 3.23 3.36 1x31B1 TRP 55 HB3 0.03 0.06 0.05 -0.04 3.23 3.33 1x31B1 TRP 55 HD1 0.01 -0.03 0.08 -0.04 7.22 7.23 1x31B1 TRP 55 HE1 0.01 0.04 0.04 -0.04 10.20 10.25 1x31B1 TRP 55 HE3 0.13 0.17 -0.22 -0.04 7.59 7.62 1x31B1 TRP 55 HZ2 -0.01 0.05 0.06 -0.04 7.44 7.50 1x31B1 TRP 55 HZ3 0.09 0.05 -0.12 -0.04 7.13 7.11 1x31B1 TRP 55 HH2 -0.05 0.05 0.02 -0.04 7.19 7.18 1x31B1 LEU 56 H 0.12 0.21 0.10 -0.55 8.37 8.25 1x31B1 LEU 56 HA -0.14 -0.08 0.34 -0.75 4.35 3.71 1x31B1 LEU 56 HB2 -0.31 0.05 0.08 -0.04 1.64 1.42 1x31B1 LEU 56 HB3 -0.16 0.04 0.03 -0.04 1.64 1.52 1x31B1 LEU 56 HG -0.20 0.01 -0.16 -0.04 1.64 1.26 1x31B1 LEU 56 HD13 -0.26 -0.02 -0.00 -0.04 0.93 0.61 1x31B1 LEU 56 HD23 -1.19 0.03 -0.09 -0.04 0.89 -0.40 1x31B1 ALA 57 H -0.17 0.32 0.20 -0.55 8.40 8.20 1x31B1 ALA 57 HA -0.17 -0.20 0.36 -0.75 4.34 3.57 1x31B1 ALA 57 HB3 0.05 0.08 -0.03 -0.04 1.41 1.48 1x31B1 GLY 58 H -0.67 0.30 -0.20 -0.55 8.43 7.31 1x31B1 GLY 58 HA2 -1.81 0.22 0.53 -0.51 4.01 2.44 1x31B1 GLY 58 HA3 -2.74 0.05 0.26 -0.51 4.01 1.07 1x31B1 GLY 59 H -0.38 -0.10 -0.34 -0.55 8.43 7.06 1x31B1 GLY 59 HA2 -0.18 0.29 0.61 -0.51 4.01 4.22 1x31B1 GLY 59 HA3 -0.17 -0.12 0.37 -0.51 4.01 3.59 1x31B1 ASN 60 H -0.07 0.11 0.15 -0.55 8.53 8.17 1x31B1 ASN 60 HA -0.01 0.21 0.37 -0.75 4.76 4.58 1x31B1 ASN 60 HB2 -0.05 -0.08 0.07 -0.04 2.88 2.77 1x31B1 ASN 60 HB3 0.01 0.07 0.02 -0.04 2.79 2.84 1x31B1 ASN 60 HD21 0.01 0.58 0.16 -0.04 7.03 7.74 1x31B1 ASN 60 HD22 -0.01 -0.09 0.08 -0.04 7.74 7.68 1x31B1 MET 61 H -0.13 -0.06 -0.40 -0.55 8.47 7.33 1x31B1 MET 61 HA -0.04 0.04 0.35 -0.75 4.52 4.11 1x31B1 MET 61 HB2 -0.10 -0.37 0.13 -0.04 2.15 1.77 1x31B1 MET 61 HB3 -0.16 0.20 -0.02 -0.04 2.03 2.00 1x31B1 MET 61 HG2 -0.05 0.01 -0.00 -0.04 2.63 2.55 1x31B1 MET 61 HG3 -0.09 0.18 -0.07 -0.04 2.56 2.54 1x31B1 MET 61 HE3 0.17 0.09 -0.01 -0.04 2.10 2.31 1x31B1 ALA 62 H -0.23 0.37 -0.51 -0.55 8.40 7.48 1x31B1 ALA 62 HA -0.81 0.08 0.72 -0.75 4.34 3.57 1x31B1 ALA 62 HB3 -0.14 0.11 0.08 -0.04 1.41 1.42 1x31B1 ARG 63 H -0.12 0.29 -0.37 -0.55 8.46 7.71 1x31B1 ARG 63 HA 0.10 0.30 0.93 -0.75 4.34 4.91 1x31B1 ARG 63 HB2 0.14 -0.17 -0.04 -0.04 1.90 1.78 1x31B1 ARG 63 HB3 0.51 -0.00 -0.10 -0.04 1.80 2.17 1x31B1 ARG 63 HG2 0.08 0.09 -0.13 -0.04 1.67 1.67 1x31B1 ARG 63 HG3 -0.06 -0.09 -0.55 -0.04 1.67 0.94 1x31B1 ARG 63 HD2 0.03 -0.31 -0.34 -0.04 3.22 2.56 1x31B1 ARG 63 HD3 0.14 0.17 0.11 -0.04 3.22 3.60 1x31B1 ASN 64 H 0.04 0.11 -0.03 -0.55 8.53 8.10 1x31B1 ASN 64 HA 0.13 0.16 0.48 -0.75 4.76 4.77 1x31B1 ASN 64 HB2 -0.01 -0.08 0.11 -0.04 2.88 2.86 1x31B1 ASN 64 HB3 0.03 -0.00 0.06 -0.04 2.79 2.83 1x31B1 ASN 64 HD21 -0.28 0.11 0.06 -0.04 7.03 6.88 1x31B1 ASN 64 HD22 -0.07 0.13 0.08 -0.04 7.74 7.84 1x31B1 THR 65 H 0.04 0.13 0.09 -0.55 8.28 7.99 1x31B1 THR 65 HA 0.10 0.28 0.69 -0.75 4.39 4.71 1x31B1 THR 65 HB 0.05 0.09 0.06 -0.04 4.32 4.49 1x31B1 THR 65 HG23 0.03 0.01 -0.21 -0.04 1.22 1.01 1x31B1 THR 66 H -0.23 -0.04 -0.49 -0.55 8.28 6.98 1x31B1 THR 66 HA -0.68 -0.07 0.18 -0.75 4.39 3.06 1x31B1 THR 66 HB -0.07 -0.08 0.29 -0.04 4.32 4.42 1x31B1 THR 66 HG23 -0.35 -0.02 -0.12 -0.04 1.22 0.69 1x31B1 ILE 67 H 0.08 -0.04 -0.46 -0.55 8.25 7.28 1x31B1 ILE 67 HA 0.06 0.32 0.60 -0.75 4.18 4.40 1x31B1 ILE 67 HB 0.08 -0.13 0.03 -0.04 1.89 1.83 1x31B1 ILE 67 HG12 0.06 0.09 -0.08 -0.04 1.49 1.53 1x31B1 ILE 67 HG13 0.06 0.09 -0.12 -0.04 1.21 1.20 1x31B1 ILE 67 HG23 0.05 0.01 -0.22 -0.04 0.93 0.72 1x31B1 ILE 67 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.81 1x31B1 ILE 68 H 0.01 0.90 0.39 -0.55 8.25 9.00 1x31B1 ILE 68 HA -0.01 0.02 0.89 -0.75 4.18 4.33 1x31B1 ILE 68 HB -0.17 0.01 -0.05 -0.04 1.89 1.63 1x31B1 ILE 68 HG12 -0.73 -0.07 -0.23 -0.04 1.49 0.42 1x31B1 ILE 68 HG13 -0.10 0.14 -0.38 -0.04 1.21 0.83 1x31B1 ILE 68 HG23 -0.54 0.00 -0.14 -0.04 0.93 0.21 1x31B1 ILE 68 HD13 -1.43 -0.00 -0.24 -0.04 0.88 -0.84 1x31B1 ARG 69 H 0.09 0.31 0.17 -0.55 8.46 8.48 1x31B1 ARG 69 HA 0.04 0.12 0.50 -0.75 4.34 4.25 1x31B1 ARG 69 HB2 0.00 -0.13 0.08 -0.04 1.90 1.81 1x31B1 ARG 69 HB3 0.01 0.16 -0.19 -0.04 1.80 1.74 1x31B1 ARG 69 HG2 0.05 -0.04 -0.27 -0.04 1.67 1.37 1x31B1 ARG 69 HG3 -0.00 -0.03 -0.34 -0.04 1.67 1.25 1x31B1 ARG 69 HD2 -0.07 0.02 -0.15 -0.04 3.22 2.98 1x31B1 ARG 69 HD3 0.00 0.03 -0.22 -0.04 3.22 3.00 1x31B1 SER 70 H 0.07 0.15 0.06 -0.55 8.46 8.19 1x31B1 SER 70 HA 0.29 0.15 0.60 -0.75 4.49 4.78 1x31B1 SER 70 HB2 0.23 -0.04 -0.12 -0.04 3.95 3.98 1x31B1 SER 70 HB3 0.21 0.13 -0.43 -0.04 3.93 3.79 1x31B1 ASN 71 H -0.01 0.07 -0.07 -0.55 8.53 7.98 1x31B1 ASN 71 HA 0.03 0.23 0.54 -0.75 4.76 4.81 1x31B1 ASN 71 HB2 -0.04 0.05 0.04 -0.04 2.88 2.89 1x31B1 ASN 71 HB3 -0.02 0.02 0.03 -0.04 2.79 2.77 1x31B1 ASN 71 HD21 -0.08 0.04 -0.05 -0.04 7.03 6.90 1x31B1 ASN 71 HD22 -0.05 -0.00 -0.01 -0.04 7.74 7.63 1x31B1 TYR 72 H 0.24 0.47 -0.15 -0.55 8.29 8.30 1x31B1 TYR 72 HA -0.03 0.12 0.73 -0.75 4.56 4.63 1x31B1 TYR 72 HB2 0.14 0.06 -0.22 -0.04 3.06 3.00 1x31B1 TYR 72 HB3 0.12 -0.12 -0.08 -0.04 2.98 2.86 1x31B1 TYR 72 HD2 -0.08 -0.07 -0.27 -0.04 7.15 6.68 1x31B1 TYR 72 HE2 -0.34 0.04 -0.21 -0.04 6.85 6.31 1x31B1 LEU 73 H -0.01 0.02 0.11 -0.55 8.37 7.95 1x31B1 LEU 73 HA -0.12 0.21 0.46 -0.75 4.35 4.15 1x31B1 LEU 73 HB2 -0.29 0.01 0.08 -0.04 1.64 1.41 1x31B1 LEU 73 HB3 -0.55 -0.08 0.16 -0.04 1.64 1.12 1x31B1 LEU 73 HG -1.18 -0.00 -0.33 -0.04 1.64 0.08 1x31B1 LEU 73 HD13 -0.29 0.02 -0.07 -0.04 0.93 0.55 1x31B1 LEU 73 HD23 -0.73 0.00 -0.01 -0.04 0.89 0.11 1x31B1 TRP 74 H 0.00 0.01 0.01 -0.55 7.97 7.45 1x31B1 TRP 74 HA 0.06 0.19 0.54 -0.75 4.62 4.66 1x31B1 TRP 74 HB2 0.10 -0.08 0.04 -0.04 3.23 3.25 1x31B1 TRP 74 HB3 0.05 -0.01 0.06 -0.04 3.23 3.28 1x31B1 TRP 74 HD1 0.07 -0.03 -0.33 -0.04 7.22 6.89 1x31B1 TRP 74 HE1 0.01 0.27 0.12 -0.04 10.20 10.56 1x31B1 TRP 74 HE3 0.02 -0.03 0.05 -0.04 7.59 7.59 1x31B1 TRP 74 HZ2 -0.00 -0.00 0.04 -0.04 7.44 7.43 1x31B1 TRP 74 HZ3 -0.00 0.04 0.00 -0.04 7.13 7.13 1x31B1 TRP 74 HH2 -0.01 0.02 0.01 -0.04 7.19 7.16 1x31B1 ASP 75 H 0.36 0.20 0.17 -0.55 8.40 8.59 1x31B1 ASP 75 HA 0.17 0.18 0.34 -0.75 4.63 4.57 1x31B1 ASP 75 HB2 0.12 -0.03 0.05 -0.04 2.71 2.81 1x31B1 ASP 75 HB3 0.11 0.10 0.06 -0.04 2.70 2.93 1x31B1 GLU 76 H 0.17 0.05 -0.23 -0.55 8.60 8.04 1x31B1 GLU 76 HA 0.04 0.16 0.43 -0.75 4.29 4.17 1x31B1 GLU 76 HB2 -0.05 -0.07 -0.03 -0.04 2.09 1.90 1x31B1 GLU 76 HB3 -0.35 0.09 -0.02 -0.04 1.99 1.67 1x31B1 GLU 76 HG2 -0.27 0.07 -0.01 -0.04 2.34 2.10 1x31B1 GLU 76 HG3 -0.09 0.05 -0.01 -0.04 2.34 2.25 1x31B1 SER 77 H 0.31 0.08 -0.35 -0.55 8.46 7.96 1x31B1 SER 77 HA 0.33 0.08 0.45 -0.75 4.49 4.60 1x31B1 SER 77 HB2 0.37 0.08 -0.00 -0.04 3.95 4.36 1x31B1 SER 77 HB3 0.30 -0.00 -0.05 -0.04 3.93 4.14 1x31B1 ALA 78 H 0.26 0.65 -0.10 -0.55 8.40 8.67 1x31B1 ALA 78 HA 0.27 -0.01 0.35 -0.75 4.34 4.20 1x31B1 ALA 78 HB3 0.16 0.07 0.00 -0.04 1.41 1.61 1x31B1 GLY 79 H 0.16 0.28 -0.65 -0.55 8.43 7.67 1x31B1 GLY 79 HA2 0.08 0.09 0.41 -0.51 4.01 4.08 1x31B1 GLY 79 HA3 0.09 0.08 0.30 -0.51 4.01 3.97 1x31B1 ILE 80 H 0.10 0.45 -0.01 -0.55 8.25 8.24 1x31B1 ILE 80 HA -0.05 0.04 0.50 -0.75 4.18 3.91 1x31B1 ILE 80 HB 0.07 0.18 0.09 -0.04 1.89 2.19 1x31B1 ILE 80 HG12 -0.11 -0.08 -0.16 -0.04 1.49 1.10 1x31B1 ILE 80 HG13 -0.10 -0.05 0.01 -0.04 1.21 1.03 1x31B1 ILE 80 HG23 -0.45 0.03 0.04 -0.04 0.93 0.50 1x31B1 ILE 80 HD13 -0.11 0.01 -0.19 -0.04 0.88 0.55 1x31B1 TYR 81 H 0.10 0.69 -0.03 -0.55 8.29 8.50 1x31B1 TYR 81 HA 0.07 0.01 0.49 -0.75 4.56 4.37 1x31B1 TYR 81 HB2 0.08 0.11 0.05 -0.04 3.06 3.26 1x31B1 TYR 81 HB3 0.15 0.02 0.06 -0.04 2.98 3.18 1x31B1 TYR 81 HD2 -0.13 0.04 -0.10 -0.04 7.15 6.92 1x31B1 TYR 81 HE2 -0.20 0.00 -0.03 -0.04 6.85 6.58 1x31B1 GLU 82 H 0.18 0.61 -0.13 -0.55 8.60 8.71 1x31B1 GLU 82 HA 0.14 -0.04 0.44 -0.75 4.29 4.08 1x31B1 GLU 82 HB2 0.12 -0.02 0.10 -0.04 2.09 2.26 1x31B1 GLU 82 HB3 0.09 0.26 0.17 -0.04 1.99 2.47 1x31B1 GLU 82 HG2 0.07 0.16 -0.07 -0.04 2.34 2.46 1x31B1 GLU 82 HG3 0.05 -0.06 -0.28 -0.04 2.34 2.01 1x31B1 LYS 83 H 0.02 0.43 -0.26 -0.55 8.42 8.05 1x31B1 LYS 83 HA -0.07 0.06 0.43 -0.75 4.32 3.98 1x31B1 LYS 83 HB2 -0.11 0.09 0.13 -0.04 1.87 1.94 1x31B1 LYS 83 HB3 -0.13 0.10 0.17 -0.04 1.79 1.89 1x31B1 LYS 83 HG2 -0.42 -0.05 -0.03 -0.04 1.46 0.92 1x31B1 LYS 83 HG3 -0.42 -0.06 -0.30 -0.04 1.46 0.65 1x31B1 LYS 83 HD2 -0.25 -0.03 0.07 -0.04 1.69 1.44 1x31B1 LYS 83 HD3 -0.22 0.03 0.02 -0.04 1.68 1.46 1x31B1 LYS 83 HE2 -1.12 -0.03 -0.04 -0.04 2.99 1.76 1x31B1 LYS 83 HE3 -1.07 -0.03 -0.07 -0.04 2.99 1.77 1x31B1 SER 84 H -0.01 0.43 -0.30 -0.55 8.46 8.02 1x31B1 SER 84 HA -0.17 -0.08 0.38 -0.75 4.49 3.87 1x31B1 SER 84 HB2 -0.04 0.12 0.23 -0.04 3.95 4.21 1x31B1 SER 84 HB3 0.18 0.24 0.17 -0.04 3.93 4.48 1x31B1 LEU 85 H 0.17 0.55 -0.17 -0.55 8.37 8.37 1x31B1 LEU 85 HA 0.45 -0.01 0.36 -0.75 4.35 4.39 1x31B1 LEU 85 HB2 0.20 -0.01 -0.04 -0.04 1.64 1.75 1x31B1 LEU 85 HB3 0.15 0.14 0.11 -0.04 1.64 2.00 1x31B1 LEU 85 HG 0.17 0.03 -0.20 -0.04 1.64 1.60 1x31B1 LEU 85 HD13 0.21 0.02 -0.08 -0.04 0.93 1.04 1x31B1 LEU 85 HD23 0.10 -0.04 -0.18 -0.04 0.89 0.73 1x31B1 LYS 86 H 0.07 0.58 -0.21 -0.55 8.42 8.31 1x31B1 LYS 86 HA 0.09 0.02 0.45 -0.75 4.32 4.12 1x31B1 LYS 86 HB2 -0.02 0.11 0.17 -0.04 1.87 2.09 1x31B1 LYS 86 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 1x31B1 LYS 86 HG2 0.05 -0.05 0.04 -0.04 1.46 1.46 1x31B1 LYS 86 HG3 0.04 0.14 0.04 -0.04 1.46 1.64 1x31B1 LYS 86 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1x31B1 LYS 86 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 1x31B1 LYS 86 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1x31B1 LYS 86 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 1x31B1 LEU 87 H -0.04 0.43 -0.28 -0.55 8.37 7.93 1x31B1 LEU 87 HA -0.01 0.05 0.45 -0.75 4.35 4.09 1x31B1 LEU 87 HB2 -0.21 0.10 0.14 -0.04 1.64 1.63 1x31B1 LEU 87 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.44 1x31B1 LEU 87 HG -0.25 0.19 0.00 -0.04 1.64 1.54 1x31B1 LEU 87 HD13 -0.50 -0.05 -0.20 -0.04 0.93 0.14 1x31B1 LEU 87 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 1x31B1 TRP 88 H 0.09 0.53 -0.12 -0.55 7.97 7.93 1x31B1 TRP 88 HA -0.25 -0.05 0.38 -0.75 4.62 3.95 1x31B1 TRP 88 HB2 -0.18 0.20 0.20 -0.04 3.23 3.41 1x31B1 TRP 88 HB3 -1.04 -0.02 -0.08 -0.04 3.23 2.06 1x31B1 TRP 88 HD1 -0.08 0.00 -0.35 -0.04 7.22 6.75 1x31B1 TRP 88 HE1 -0.20 0.38 0.11 -0.04 10.20 10.44 1x31B1 TRP 88 HE3 -0.48 0.02 -0.01 -0.04 7.59 7.08 1x31B1 TRP 88 HZ2 -0.87 0.14 -0.04 -0.04 7.44 6.63 1x31B1 TRP 88 HZ3 -0.49 -0.03 -0.09 -0.04 7.13 6.48 1x31B1 TRP 88 HH2 -0.54 -0.08 -0.11 -0.04 7.19 6.42 1x31B1 GLU 89 H 0.18 0.48 -0.19 -0.55 8.60 8.51 1x31B1 GLU 89 HA 0.42 0.01 0.35 -0.75 4.29 4.32 1x31B1 GLU 89 HB2 0.14 0.14 0.09 -0.04 2.09 2.41 1x31B1 GLU 89 HB3 0.19 -0.04 0.08 -0.04 1.99 2.17 1x31B1 GLU 89 HG2 0.38 -0.03 0.04 -0.04 2.34 2.70 1x31B1 GLU 89 HG3 0.29 0.23 0.11 -0.04 2.34 2.93 1x31B1 GLU 90 H 0.07 0.33 -0.47 -0.55 8.60 7.98 1x31B1 GLU 90 HA 0.07 0.17 0.95 -0.75 4.29 4.72 1x31B1 GLU 90 HB2 0.05 0.08 0.06 -0.04 2.09 2.24 1x31B1 GLU 90 HB3 0.05 -0.08 0.12 -0.04 1.99 2.05 1x31B1 GLU 90 HG2 0.07 0.07 -0.10 -0.04 2.34 2.34 1x31B1 GLU 90 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.32 1x31B1 LEU 91 H 0.04 0.40 -0.07 -0.55 8.37 8.18 1x31B1 LEU 91 HA -0.03 -0.02 0.38 -0.75 4.35 3.92 1x31B1 LEU 91 HB2 -0.08 0.16 0.17 -0.04 1.64 1.85 1x31B1 LEU 91 HB3 0.29 0.02 0.08 -0.04 1.64 1.99 1x31B1 LEU 91 HG -0.32 -0.04 -0.06 -0.04 1.64 1.18 1x31B1 LEU 91 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.58 1x31B1 LEU 91 HD23 -0.74 -0.03 -0.07 -0.04 0.89 0.01 1x31B1 PRO 92 HA -0.37 0.17 0.50 -0.51 4.44 4.24 1x31B1 PRO 92 HB2 -0.10 0.04 0.02 -0.04 2.28 2.21 1x31B1 PRO 92 HB3 -0.35 -0.02 0.09 -0.04 2.02 1.70 1x31B1 PRO 92 HG2 0.03 0.09 0.05 -0.04 2.03 2.17 1x31B1 PRO 92 HG3 -0.60 -0.09 0.07 -0.04 2.03 1.37 1x31B1 PRO 92 HD2 0.06 0.18 -0.23 -0.04 3.68 3.64 1x31B1 PRO 92 HD3 0.13 0.31 0.14 -0.04 3.65 4.18 1x31B1 GLU 93 H -0.01 0.24 -0.22 -0.55 8.60 8.06 1x31B1 GLU 93 HA -0.01 0.03 0.48 -0.75 4.29 4.04 1x31B1 GLU 93 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 1x31B1 GLU 93 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 1x31B1 GLU 93 HG2 0.01 0.02 0.06 -0.04 2.34 2.38 1x31B1 GLU 93 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1x31B1 GLU 94 H 0.01 0.54 0.03 -0.55 8.60 8.64 1x31B1 GLU 94 HA 0.05 0.01 0.36 -0.75 4.29 3.94 1x31B1 GLU 94 HB2 -0.02 0.00 0.13 -0.04 2.09 2.17 1x31B1 GLU 94 HB3 0.06 -0.04 -0.04 -0.04 1.99 1.93 1x31B1 GLU 94 HG2 0.05 0.04 0.05 -0.04 2.34 2.44 1x31B1 GLU 94 HG3 0.07 -0.06 -0.12 -0.04 2.34 2.19 1x31B1 LEU 95 H -0.04 0.61 -0.26 -0.55 8.37 8.13 1x31B1 LEU 95 HA -0.05 0.13 0.70 -0.75 4.35 4.37 1x31B1 LEU 95 HB2 0.00 0.04 0.00 -0.04 1.64 1.64 1x31B1 LEU 95 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.49 1x31B1 LEU 95 HG -0.43 0.03 -0.05 -0.04 1.64 1.16 1x31B1 LEU 95 HD13 -1.03 -0.06 -0.16 -0.04 0.93 -0.35 1x31B1 LEU 95 HD23 -0.91 0.02 -0.12 -0.04 0.89 -0.16 1x31B1 GLU 96 H 0.02 0.28 -0.43 -0.55 8.60 7.92 1x31B1 GLU 96 HA 0.02 -0.05 0.38 -0.75 4.29 3.89 1x31B1 GLU 96 HB2 0.06 0.13 0.05 -0.04 2.09 2.29 1x31B1 GLU 96 HB3 0.03 -0.13 0.21 -0.04 1.99 2.06 1x31B1 GLU 96 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 1x31B1 GLU 96 HG3 0.04 0.12 -0.27 -0.04 2.34 2.19 1x31B1 TYR 97 H 0.06 0.52 -0.02 -0.55 8.29 8.29 1x31B1 TYR 97 HA -0.00 0.16 0.73 -0.75 4.56 4.69 1x31B1 TYR 97 HB2 0.07 0.24 -0.36 -0.04 3.06 2.98 1x31B1 TYR 97 HB3 0.17 -0.14 -0.06 -0.04 2.98 2.92 1x31B1 TYR 97 HD2 0.13 -0.01 -0.40 -0.04 7.15 6.82 1x31B1 TYR 97 HE2 0.20 -0.01 -0.13 -0.04 6.85 6.87 1x31B1 ASP 98 H -0.06 0.78 0.01 -0.55 8.40 8.58 1x31B1 ASP 98 HA -0.22 0.05 0.77 -0.75 4.63 4.47 1x31B1 ASP 98 HB2 -0.09 -0.06 -0.07 -0.04 2.71 2.46 1x31B1 ASP 98 HB3 -0.09 0.15 -0.06 -0.04 2.70 2.66 1x31B1 PHE 99 H -0.78 0.29 0.02 -0.55 8.34 7.32 1x31B1 PHE 99 HA 0.08 0.23 0.76 -0.75 4.62 4.95 1x31B1 PHE 99 HB2 0.11 -0.09 0.07 -0.04 3.15 3.19 1x31B1 PHE 99 HB3 -0.03 0.11 -0.26 -0.04 3.06 2.84 1x31B1 PHE 99 HD2 0.01 -0.02 -0.20 -0.04 7.28 7.03 1x31B1 PHE 99 HE2 0.02 0.05 -0.10 -0.04 7.38 7.31 1x31B1 PHE 99 HZ -0.07 -0.02 -0.16 -0.04 7.32 7.03 1x31B1 LEU 100 H -0.04 0.13 -0.53 -0.55 8.37 7.38 1x31B1 LEU 100 HA -0.03 0.10 0.22 -0.75 4.35 3.88 1x31B1 LEU 100 HB2 0.04 -0.02 -0.19 -0.04 1.64 1.43 1x31B1 LEU 100 HB3 -0.03 0.02 0.13 -0.04 1.64 1.72 1x31B1 LEU 100 HG -0.12 0.05 -0.13 -0.04 1.64 1.40 1x31B1 LEU 100 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.60 1x31B1 LEU 100 HD23 -0.26 0.02 -0.03 -0.04 0.89 0.58 1x31B1 PHE 101 H 0.16 0.02 -0.10 -0.55 8.34 7.87 1x31B1 PHE 101 HA 0.10 0.16 0.62 -0.75 4.62 4.75 1x31B1 PHE 101 HB2 0.43 -0.06 0.03 -0.04 3.15 3.52 1x31B1 PHE 101 HB3 0.05 -0.01 0.12 -0.04 3.06 3.18 1x31B1 PHE 101 HD2 -0.02 0.03 -0.09 -0.04 7.28 7.16 1x31B1 PHE 101 HE2 -0.15 -0.04 -0.17 -0.04 7.38 6.98 1x31B1 PHE 101 HZ 0.00 0.05 -0.12 -0.04 7.32 7.21 1x31B1 SER 102 H -0.15 0.76 0.42 -0.55 8.46 8.94 1x31B1 SER 102 HA -0.25 0.15 0.95 -0.75 4.49 4.59 1x31B1 SER 102 HB2 -0.05 0.02 -0.09 -0.04 3.95 3.79 1x31B1 SER 102 HB3 -0.07 -0.05 0.18 -0.04 3.93 3.95 1x31B1 GLN 103 H -0.35 0.20 0.06 -0.55 8.47 7.83 1x31B1 GLN 103 HA -0.31 0.21 0.72 -0.75 4.36 4.23 1x31B1 GLN 103 HB2 -0.21 -0.06 0.22 -0.04 2.15 2.06 1x31B1 GLN 103 HB3 -0.15 0.07 0.18 -0.04 2.02 2.08 1x31B1 GLN 103 HG2 -0.35 0.20 -0.08 -0.04 2.40 2.13 1x31B1 GLN 103 HG3 -1.06 -0.12 -0.15 -0.04 2.39 1.02 1x31B1 GLN 103 HE21 0.14 -0.10 0.04 -0.04 6.97 7.01 1x31B1 GLN 103 HE22 0.10 0.45 0.15 -0.04 7.69 8.34 1x31B1 ARG 104 H -0.13 0.23 0.20 -0.55 8.46 8.21 1x31B1 ARG 104 HA -0.04 0.13 0.83 -0.75 4.34 4.50 1x31B1 ARG 104 HB2 -0.04 0.33 0.38 -0.04 1.90 2.53 1x31B1 ARG 104 HB3 -0.06 -0.10 0.04 -0.04 1.80 1.65 1x31B1 ARG 104 HG2 -0.08 -0.01 0.12 -0.04 1.67 1.65 1x31B1 ARG 104 HG3 -0.05 0.05 -0.06 -0.04 1.67 1.56 1x31B1 ARG 104 HD2 -0.06 -0.11 -0.13 -0.04 3.22 2.87 1x31B1 ARG 104 HD3 -0.09 0.20 -0.15 -0.04 3.22 3.13 1x31B1 GLY 105 H -0.09 0.56 -0.10 -0.55 8.43 8.26 1x31B1 GLY 105 HA2 -0.15 0.12 0.35 -0.51 4.01 3.82 1x31B1 GLY 105 HA3 -0.02 0.00 0.37 -0.51 4.01 3.84 1x31B1 VAL 106 H -0.08 0.19 0.19 -0.55 8.24 7.98 1x31B1 VAL 106 HA 0.10 0.24 0.92 -0.75 4.13 4.63 1x31B1 VAL 106 HB 0.02 0.04 -0.15 -0.04 2.12 1.99 1x31B1 VAL 106 HG13 -0.01 -0.03 0.01 -0.04 0.97 0.91 1x31B1 VAL 106 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.73 1x31B1 LEU 107 H 0.14 0.93 0.38 -0.55 8.37 9.28 1x31B1 LEU 107 HA 0.17 0.31 1.07 -0.75 4.35 5.14 1x31B1 LEU 107 HB2 0.10 0.01 0.25 -0.04 1.64 1.96 1x31B1 LEU 107 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 1x31B1 LEU 107 HG 0.08 -0.00 -0.17 -0.04 1.64 1.50 1x31B1 LEU 107 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1x31B1 LEU 107 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.58 1x31B1 ASN 108 H 0.08 0.56 0.23 -0.55 8.53 8.86 1x31B1 ASN 108 HA 0.10 0.29 1.03 -0.75 4.76 5.42 1x31B1 ASN 108 HB2 0.07 -0.11 0.24 -0.04 2.88 3.03 1x31B1 ASN 108 HB3 0.07 0.02 0.09 -0.04 2.79 2.93 1x31B1 ASN 108 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.90 1x31B1 ASN 108 HD22 0.07 0.00 -0.04 -0.04 7.74 7.73 1x31B1 LEU 109 H 0.07 0.55 0.26 -0.55 8.37 8.70 1x31B1 LEU 109 HA -0.06 0.16 0.66 -0.75 4.35 4.35 1x31B1 LEU 109 HB2 0.13 -0.14 0.07 -0.04 1.64 1.67 1x31B1 LEU 109 HB3 -0.26 0.04 0.11 -0.04 1.64 1.49 1x31B1 LEU 109 HG 0.04 0.12 0.02 -0.04 1.64 1.78 1x31B1 LEU 109 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 1x31B1 LEU 109 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.69 1x31B1 ALA 110 H -0.14 0.62 0.34 -0.55 8.40 8.67 1x31B1 ALA 110 HA 0.05 0.06 0.86 -0.75 4.34 4.56 1x31B1 ALA 110 HB3 0.20 -0.01 -0.16 -0.04 1.41 1.41 1x31B1 HIS 111 H 0.02 0.03 0.18 -0.55 8.41 8.09 1x31B1 HIS 111 HA -0.05 0.37 1.05 -0.75 4.63 5.24 1x31B1 HIS 111 HB2 -0.41 -0.13 0.01 -0.04 3.26 2.70 1x31B1 HIS 111 HB3 -0.08 0.13 0.07 -0.04 3.20 3.27 1x31B1 HIS 111 HD2 -0.03 -0.11 -0.22 -0.04 6.97 6.57 1x31B1 HIS 111 HE1 -0.07 0.06 -0.08 -0.04 7.75 7.62 1x31B1 THR 112 H -0.08 -0.01 0.17 -0.55 8.28 7.80 1x31B1 THR 112 HA -0.07 0.38 0.84 -0.75 4.39 4.78 1x31B1 THR 112 HB -0.10 -0.01 0.18 -0.04 4.32 4.36 1x31B1 THR 112 HG23 -0.52 0.05 -0.18 -0.04 1.22 0.54 1x31B1 LEU 113 H -0.03 0.28 0.18 -0.55 8.37 8.25 1x31B1 LEU 113 HA -0.03 0.14 0.44 -0.75 4.35 4.14 1x31B1 LEU 113 HB2 -0.03 -0.00 0.13 -0.04 1.64 1.70 1x31B1 LEU 113 HB3 -0.03 0.06 0.07 -0.04 1.64 1.69 1x31B1 LEU 113 HG -0.01 -0.01 0.11 -0.04 1.64 1.69 1x31B1 LEU 113 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1x31B1 LEU 113 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1x31B1 GLY 114 H -0.04 0.11 -0.13 -0.55 8.43 7.81 1x31B1 GLY 114 HA2 -0.05 0.13 0.44 -0.51 4.01 4.02 1x31B1 GLY 114 HA3 -0.03 0.10 0.26 -0.51 4.01 3.83 1x31B1 ASP 115 H -0.06 0.00 -0.30 -0.55 8.40 7.50 1x31B1 ASP 115 HA -0.02 0.10 0.39 -0.75 4.63 4.35 1x31B1 ASP 115 HB2 -0.04 -0.03 0.28 -0.04 2.71 2.88 1x31B1 ASP 115 HB3 0.03 0.08 0.10 -0.04 2.70 2.86 1x31B1 VAL 116 H -0.05 0.47 -0.19 -0.55 8.24 7.91 1x31B1 VAL 116 HA -0.27 0.03 0.32 -0.75 4.13 3.45 1x31B1 VAL 116 HB -0.13 0.13 0.17 -0.04 2.12 2.25 1x31B1 VAL 116 HG13 -0.51 0.00 -0.12 -0.04 0.97 0.30 1x31B1 VAL 116 HG23 0.12 0.05 -0.07 -0.04 0.95 1.01 1x31B1 ARG 117 H -0.13 0.52 -0.10 -0.55 8.46 8.20 1x31B1 ARG 117 HA -0.19 0.02 0.39 -0.75 4.34 3.80 1x31B1 ARG 117 HB2 -0.10 0.03 0.14 -0.04 1.90 1.93 1x31B1 ARG 117 HB3 -0.08 0.07 0.20 -0.04 1.80 1.95 1x31B1 ARG 117 HG2 -0.08 -0.01 -0.24 -0.04 1.67 1.30 1x31B1 ARG 117 HG3 -0.09 -0.01 0.03 -0.04 1.67 1.55 1x31B1 ARG 117 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 1x31B1 ARG 117 HD3 -0.05 0.00 0.00 -0.04 3.22 3.13 1x31B1 GLU 118 H -0.09 0.61 -0.08 -0.55 8.60 8.49 1x31B1 GLU 118 HA -0.10 0.00 0.43 -0.75 4.29 3.87 1x31B1 GLU 118 HB2 -0.05 0.09 0.09 -0.04 2.09 2.18 1x31B1 GLU 118 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.86 1x31B1 GLU 118 HG2 -0.05 0.22 0.08 -0.04 2.34 2.56 1x31B1 GLU 118 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.22 1x31B1 SER 119 H -0.14 0.52 -0.28 -0.55 8.46 8.02 1x31B1 SER 119 HA -0.01 0.02 0.44 -0.75 4.49 4.19 1x31B1 SER 119 HB2 -0.36 0.10 0.16 -0.04 3.95 3.81 1x31B1 SER 119 HB3 0.23 -0.08 -0.04 -0.04 3.93 4.00 1x31B1 ILE 120 H -0.39 0.72 0.03 -0.55 8.25 8.07 1x31B1 ILE 120 HA -0.25 -0.01 0.40 -0.75 4.18 3.57 1x31B1 ILE 120 HB -0.27 0.11 0.15 -0.04 1.89 1.84 1x31B1 ILE 120 HG12 -0.84 0.27 0.09 -0.04 1.49 0.97 1x31B1 ILE 120 HG13 -0.53 -0.04 -0.01 -0.04 1.21 0.59 1x31B1 ILE 120 HG23 -0.18 -0.01 -0.08 -0.04 0.93 0.61 1x31B1 ILE 120 HD13 -1.12 -0.02 -0.01 -0.04 0.88 -0.31 1x31B1 ARG 121 H -0.15 0.56 -0.16 -0.55 8.46 8.17 1x31B1 ARG 121 HA -0.07 0.01 0.36 -0.75 4.34 3.88 1x31B1 ARG 121 HB2 -0.10 0.02 0.10 -0.04 1.90 1.89 1x31B1 ARG 121 HB3 -0.12 0.09 0.13 -0.04 1.80 1.87 1x31B1 ARG 121 HG2 -0.13 0.00 -0.27 -0.04 1.67 1.24 1x31B1 ARG 121 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.56 1x31B1 ARG 121 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1x31B1 ARG 121 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.97 1x31B1 ARG 122 H -0.09 0.50 -0.24 -0.55 8.46 8.07 1x31B1 ARG 122 HA -0.09 0.03 0.40 -0.75 4.34 3.93 1x31B1 ARG 122 HB2 -0.10 0.02 0.09 -0.04 1.90 1.87 1x31B1 ARG 122 HB3 -0.04 0.10 0.08 -0.04 1.80 1.90 1x31B1 ARG 122 HG2 -0.04 0.00 -0.31 -0.04 1.67 1.28 1x31B1 ARG 122 HG3 -0.08 -0.06 -0.30 -0.04 1.67 1.18 1x31B1 ARG 122 HD2 -0.13 0.28 -0.15 -0.04 3.22 3.18 1x31B1 ARG 122 HD3 -0.11 -0.14 -0.09 -0.04 3.22 2.84 1x31B1 VAL 123 H -0.02 0.59 -0.12 -0.55 8.24 8.14 1x31B1 VAL 123 HA 0.02 0.02 0.39 -0.75 4.13 3.81 1x31B1 VAL 123 HB 0.02 0.08 0.14 -0.04 2.12 2.32 1x31B1 VAL 123 HG13 0.06 -0.05 -0.29 -0.04 0.97 0.65 1x31B1 VAL 123 HG23 0.15 0.05 -0.07 -0.04 0.95 1.04 1x31B1 GLU 124 H -0.03 0.68 -0.01 -0.55 8.60 8.69 1x31B1 GLU 124 HA -0.08 0.02 0.43 -0.75 4.29 3.90 1x31B1 GLU 124 HB2 0.00 0.09 0.11 -0.04 2.09 2.24 1x31B1 GLU 124 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1x31B1 GLU 124 HG2 -0.05 0.16 0.10 -0.04 2.34 2.51 1x31B1 GLU 124 HG3 -0.03 -0.05 0.00 -0.04 2.34 2.22 1x31B1 ALA 125 H 0.00 0.50 -0.25 -0.55 8.40 8.11 1x31B1 ALA 125 HA 0.16 -0.00 0.48 -0.75 4.34 4.23 1x31B1 ALA 125 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 1x31B1 ASN 126 H 0.01 0.49 -0.26 -0.55 8.53 8.23 1x31B1 ASN 126 HA 0.06 0.00 0.40 -0.75 4.76 4.46 1x31B1 ASN 126 HB2 0.01 0.15 0.25 -0.04 2.88 3.25 1x31B1 ASN 126 HB3 0.02 0.07 -0.10 -0.04 2.79 2.74 1x31B1 ASN 126 HD21 0.00 -0.16 -0.15 -0.04 7.03 6.68 1x31B1 ASN 126 HD22 0.01 -0.02 -0.12 -0.04 7.74 7.57 1x31B1 LYS 127 H -0.05 0.48 -0.11 -0.55 8.42 8.18 1x31B1 LYS 127 HA -0.05 0.08 0.43 -0.75 4.32 4.02 1x31B1 LYS 127 HB2 -0.32 0.11 0.15 -0.04 1.87 1.76 1x31B1 LYS 127 HB3 -0.26 -0.06 0.04 -0.04 1.79 1.48 1x31B1 LYS 127 HG2 -0.07 -0.05 0.12 -0.04 1.46 1.42 1x31B1 LYS 127 HG3 -0.07 0.22 0.13 -0.04 1.46 1.70 1x31B1 LYS 127 HD2 -0.15 -0.03 0.02 -0.04 1.69 1.49 1x31B1 LYS 127 HD3 -0.14 -0.04 0.04 -0.04 1.68 1.50 1x31B1 LYS 127 HE2 -0.02 0.07 0.10 -0.04 2.99 3.10 1x31B1 LYS 127 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1x31B1 PHE 128 H 0.01 0.37 -0.23 -0.55 8.34 7.94 1x31B1 PHE 128 HA 0.03 0.06 0.56 -0.75 4.62 4.51 1x31B1 PHE 128 HB2 0.02 0.09 0.13 -0.04 3.15 3.36 1x31B1 PHE 128 HB3 0.03 -0.05 0.11 -0.04 3.06 3.11 1x31B1 PHE 128 HD2 0.02 0.04 0.04 -0.04 7.28 7.33 1x31B1 PHE 128 HE2 0.01 -0.03 -0.00 -0.04 7.38 7.32 1x31B1 PHE 128 HZ 0.01 -0.04 0.00 -0.04 7.32 7.26 1x31B1 ASN 129 H 0.11 0.33 -0.58 -0.55 8.53 7.84 1x31B1 ASN 129 HA 0.12 0.12 0.86 -0.75 4.76 5.11 1x31B1 ASN 129 HB2 0.10 0.12 0.13 -0.04 2.88 3.19 1x31B1 ASN 129 HB3 0.11 -0.10 0.09 -0.04 2.79 2.84 1x31B1 ASN 129 HD21 0.12 -0.14 -0.01 -0.04 7.03 6.96 1x31B1 ASN 129 HD22 0.11 0.07 0.04 -0.04 7.74 7.92 1x31B1 GLY 130 H 0.07 0.30 -0.22 -0.55 8.43 8.02 1x31B1 GLY 130 HA2 0.05 0.00 0.26 -0.51 4.01 3.80 1x31B1 GLY 130 HA3 0.06 0.09 0.58 -0.51 4.01 4.23 1x31B1 VAL 131 H 0.04 0.56 0.00 -0.55 8.24 8.30 1x31B1 VAL 131 HA 0.04 0.16 1.02 -0.75 4.13 4.60 1x31B1 VAL 131 HB 0.06 -0.08 -0.06 -0.04 2.12 1.99 1x31B1 VAL 131 HG13 0.10 0.04 -0.19 -0.04 0.97 0.87 1x31B1 VAL 131 HG23 0.05 0.04 -0.09 -0.04 0.95 0.92 1x31B1 ASP 132 H 0.01 0.11 0.09 -0.55 8.40 8.07 1x31B1 ASP 132 HA -0.01 0.07 0.45 -0.75 4.63 4.39 1x31B1 ASP 132 HB2 -0.03 0.04 0.04 -0.04 2.71 2.71 1x31B1 ASP 132 HB3 -0.01 0.06 0.11 -0.04 2.70 2.82 1x31B1 ALA 133 H -0.01 0.26 0.29 -0.55 8.40 8.39 1x31B1 ALA 133 HA -0.01 0.22 0.78 -0.75 4.34 4.58 1x31B1 ALA 133 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 1x31B1 GLU 134 H 0.08 0.30 0.34 -0.55 8.60 8.78 1x31B1 GLU 134 HA 0.09 0.11 0.82 -0.75 4.29 4.56 1x31B1 GLU 134 HB2 0.15 0.02 0.03 -0.04 2.09 2.25 1x31B1 GLU 134 HB3 0.08 0.06 -0.04 -0.04 1.99 2.05 1x31B1 GLU 134 HG2 0.05 -0.00 0.03 -0.04 2.34 2.37 1x31B1 GLU 134 HG3 0.04 0.20 -0.38 -0.04 2.34 2.15 1x31B1 TRP 135 H 0.23 0.17 0.19 -0.55 7.97 8.01 1x31B1 TRP 135 HA 0.00 0.18 0.86 -0.75 4.62 4.91 1x31B1 TRP 135 HB2 -0.02 -0.02 0.04 -0.04 3.23 3.19 1x31B1 TRP 135 HB3 -0.01 -0.01 0.14 -0.04 3.23 3.30 1x31B1 TRP 135 HD1 -0.02 -0.02 -0.12 -0.04 7.22 7.01 1x31B1 TRP 135 HE1 -0.03 -0.01 -0.09 -0.04 10.20 10.02 1x31B1 TRP 135 HE3 -0.02 0.03 -0.20 -0.04 7.59 7.36 1x31B1 TRP 135 HZ2 -0.05 0.12 -0.03 -0.04 7.44 7.44 1x31B1 TRP 135 HZ3 -0.04 -0.01 -0.19 -0.04 7.13 6.85 1x31B1 TRP 135 HH2 -0.07 -0.07 -0.26 -0.04 7.19 6.75 1x31B1 LEU 136 H -0.97 0.58 0.34 -0.55 8.37 7.77 1x31B1 LEU 136 HA -0.41 0.15 0.98 -0.75 4.35 4.32 1x31B1 LEU 136 HB2 -0.44 0.00 -0.05 -0.04 1.64 1.12 1x31B1 LEU 136 HB3 -0.32 -0.07 -0.09 -0.04 1.64 1.11 1x31B1 LEU 136 HG -0.13 0.06 -0.39 -0.04 1.64 1.14 1x31B1 LEU 136 HD13 -0.35 0.01 -0.25 -0.04 0.93 0.30 1x31B1 LEU 136 HD23 -0.10 0.04 -0.21 -0.04 0.89 0.58 1x31B1 THR 137 H -0.32 0.10 0.15 -0.55 8.28 7.66 1x31B1 THR 137 HA -0.34 0.27 0.62 -0.75 4.39 4.19 1x31B1 THR 137 HB -0.09 0.09 0.17 -0.04 4.32 4.45 1x31B1 THR 137 HG23 -0.05 0.03 0.05 -0.04 1.22 1.21 1x31B1 PRO 138 HA -0.19 0.07 0.33 -0.51 4.44 4.15 1x31B1 PRO 138 HB2 -0.09 -0.05 0.08 -0.04 2.28 2.18 1x31B1 PRO 138 HB3 -0.11 0.21 0.09 -0.04 2.02 2.18 1x31B1 PRO 138 HG2 -0.06 0.09 0.08 -0.04 2.03 2.10 1x31B1 PRO 138 HG3 -0.11 -0.02 -0.38 -0.04 2.03 1.48 1x31B1 PRO 138 HD2 -0.08 0.04 0.19 -0.04 3.68 3.79 1x31B1 PRO 138 HD3 -0.10 0.34 0.12 -0.04 3.65 3.97 1x31B1 GLU 139 H -0.11 0.13 -0.17 -0.55 8.60 7.91 1x31B1 GLU 139 HA -0.09 0.13 0.35 -0.75 4.29 3.92 1x31B1 GLU 139 HB2 -0.08 -0.07 0.03 -0.04 2.09 1.93 1x31B1 GLU 139 HB3 -0.07 0.06 -0.04 -0.04 1.99 1.90 1x31B1 GLU 139 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 1x31B1 GLU 139 HG3 -0.06 0.05 0.01 -0.04 2.34 2.30 1x31B1 GLN 140 H -0.15 0.04 -0.33 -0.55 8.47 7.48 1x31B1 GLN 140 HA -0.12 0.10 0.43 -0.75 4.36 4.01 1x31B1 GLN 140 HB2 -0.23 -0.00 0.08 -0.04 2.15 1.96 1x31B1 GLN 140 HB3 -0.17 0.07 0.01 -0.04 2.02 1.89 1x31B1 GLN 140 HG2 -0.10 0.08 0.01 -0.04 2.40 2.34 1x31B1 GLN 140 HG3 -0.12 -0.10 0.04 -0.04 2.39 2.17 1x31B1 GLN 140 HE21 -0.05 0.05 0.04 -0.04 6.97 6.97 1x31B1 GLN 140 HE22 -0.06 0.03 0.01 -0.04 7.69 7.63 1x31B1 VAL 141 H -0.21 0.47 -0.29 -0.55 8.24 7.66 1x31B1 VAL 141 HA -0.23 0.02 0.31 -0.75 4.13 3.46 1x31B1 VAL 141 HB -0.19 0.18 0.08 -0.04 2.12 2.15 1x31B1 VAL 141 HG13 -0.15 0.00 -0.19 -0.04 0.97 0.59 1x31B1 VAL 141 HG23 -0.28 0.03 -0.27 -0.04 0.95 0.39 1x31B1 LYS 142 H -0.13 0.42 -0.27 -0.55 8.42 7.88 1x31B1 LYS 142 HA -0.09 0.16 0.24 -0.75 4.32 3.87 1x31B1 LYS 142 HB2 -0.10 -0.02 0.09 -0.04 1.87 1.80 1x31B1 LYS 142 HB3 -0.08 0.13 0.07 -0.04 1.79 1.86 1x31B1 LYS 142 HG2 -0.06 -0.09 -0.01 -0.04 1.46 1.25 1x31B1 LYS 142 HG3 -0.06 0.00 -0.07 -0.04 1.46 1.29 1x31B1 LYS 142 HD2 -0.08 0.12 0.10 -0.04 1.69 1.78 1x31B1 LYS 142 HD3 -0.09 -0.19 0.06 -0.04 1.68 1.43 1x31B1 LYS 142 HE2 -0.05 0.09 0.15 -0.04 2.99 3.13 1x31B1 LYS 142 HE3 -0.07 0.17 0.09 -0.04 2.99 3.14 1x31B1 GLU 143 H -0.11 0.21 -0.44 -0.55 8.60 7.72 1x31B1 GLU 143 HA -0.06 0.03 0.37 -0.75 4.29 3.87 1x31B1 GLU 143 HB2 -0.11 0.12 0.09 -0.04 2.09 2.15 1x31B1 GLU 143 HB3 -0.07 -0.04 -0.01 -0.04 1.99 1.83 1x31B1 GLU 143 HG2 -0.08 0.20 0.05 -0.04 2.34 2.47 1x31B1 GLU 143 HG3 -0.07 -0.09 -0.01 -0.04 2.34 2.13 1x31B1 VAL 144 H -0.16 0.33 -0.29 -0.55 8.24 7.57 1x31B1 VAL 144 HA -0.12 0.05 0.48 -0.75 4.13 3.79 1x31B1 VAL 144 HB -0.27 0.07 0.06 -0.04 2.12 1.93 1x31B1 VAL 144 HG13 -0.33 -0.03 -0.14 -0.04 0.97 0.44 1x31B1 VAL 144 HG23 -0.47 0.02 -0.05 -0.04 0.95 0.41 1x31B1 CYS 145 H -0.08 0.51 -0.21 -0.55 8.50 8.18 1x31B1 CYS 145 HA 0.04 0.18 0.79 -0.75 4.58 4.83 1x31B1 CYS 145 HB2 0.08 0.01 -0.18 -0.04 2.97 2.84 1x31B1 CYS 145 HB3 0.04 -0.02 0.10 -0.04 2.97 3.05 1x31B1 PRO 146 HA -0.04 0.17 0.51 -0.51 4.44 4.58 1x31B1 PRO 146 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.26 1x31B1 PRO 146 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.02 1x31B1 PRO 146 HG2 -0.01 -0.02 0.03 -0.04 2.03 2.00 1x31B1 PRO 146 HG3 -0.03 0.14 0.03 -0.04 2.03 2.13 1x31B1 PRO 146 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 1x31B1 PRO 146 HD3 -0.01 0.27 -0.35 -0.04 3.65 3.52 1x31B1 ILE 147 H 0.04 0.09 -0.27 -0.55 8.25 7.55 1x31B1 ILE 147 HA -0.04 0.14 0.60 -0.75 4.18 4.13 1x31B1 ILE 147 HB -0.09 -0.12 0.07 -0.04 1.89 1.70 1x31B1 ILE 147 HG12 0.09 0.02 0.04 -0.04 1.49 1.60 1x31B1 ILE 147 HG13 0.16 0.01 -0.20 -0.04 1.21 1.14 1x31B1 ILE 147 HG23 -0.01 0.01 0.00 -0.04 0.93 0.89 1x31B1 ILE 147 HD13 -0.24 -0.00 -0.15 -0.04 0.88 0.44 1x31B1 ILE 148 H -0.03 0.31 -0.27 -0.55 8.25 7.71 1x31B1 ILE 148 HA -0.44 0.21 0.54 -0.75 4.18 3.75 1x31B1 ILE 148 HB -0.13 0.06 -0.02 -0.04 1.89 1.75 1x31B1 ILE 148 HG12 -0.28 -0.01 -0.08 -0.04 1.49 1.08 1x31B1 ILE 148 HG13 0.08 -0.03 -0.02 -0.04 1.21 1.20 1x31B1 ILE 148 HG23 -0.32 -0.03 -0.22 -0.04 0.93 0.33 1x31B1 ILE 148 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1x31B1 ASN 149 H -0.31 0.64 0.32 -0.55 8.53 8.63 1x31B1 ASN 149 HA -0.12 0.06 0.69 -0.75 4.76 4.63 1x31B1 ASN 149 HB2 -0.14 0.11 0.13 -0.04 2.88 2.94 1x31B1 ASN 149 HB3 -0.15 0.04 0.29 -0.04 2.79 2.93 1x31B1 ASN 149 HD21 -0.06 -0.14 -0.09 -0.04 7.03 6.70 1x31B1 ASN 149 HD22 -0.08 0.24 0.02 -0.04 7.74 7.88 1x31B1 THR 150 H -0.10 0.31 0.14 -0.55 8.28 8.07 1x31B1 THR 150 HA -0.11 0.11 0.70 -0.75 4.39 4.33 1x31B1 THR 150 HB -0.11 -0.09 0.10 -0.04 4.32 4.19 1x31B1 THR 150 HG23 -0.13 0.04 -0.11 -0.04 1.22 0.98 1x31B1 GLY 151 H -0.08 0.02 -0.27 -0.55 8.43 7.55 1x31B1 GLY 151 HA2 -0.05 0.11 0.42 -0.51 4.01 3.98 1x31B1 GLY 151 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.75 1x31B1 ASP 152 H -0.04 0.13 0.13 -0.55 8.40 8.07 1x31B1 ASP 152 HA -0.03 0.26 0.87 -0.75 4.63 4.98 1x31B1 ASP 152 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.71 1x31B1 ASP 152 HB3 -0.02 0.04 0.19 -0.04 2.70 2.87 1x31B1 ASN 153 H -0.04 0.03 -0.25 -0.55 8.53 7.72 1x31B1 ASN 153 HA -0.04 0.19 0.61 -0.75 4.76 4.77 1x31B1 ASN 153 HB2 -0.04 0.04 0.16 -0.04 2.88 2.99 1x31B1 ASN 153 HB3 -0.04 -0.03 0.06 -0.04 2.79 2.74 1x31B1 ASN 153 HD21 -0.05 0.03 -0.00 -0.04 7.03 6.97 1x31B1 ASN 153 HD22 -0.04 0.00 0.01 -0.04 7.74 7.68 1x31B1 ILE 154 H -0.04 0.14 -0.57 -0.55 8.25 7.23 1x31B1 ILE 154 HA -0.05 0.22 0.89 -0.75 4.18 4.47 1x31B1 ILE 154 HB -0.03 -0.09 -0.05 -0.04 1.89 1.67 1x31B1 ILE 154 HG12 -0.02 0.05 -0.17 -0.04 1.49 1.30 1x31B1 ILE 154 HG13 0.01 -0.10 -0.66 -0.04 1.21 0.43 1x31B1 ILE 154 HG23 -0.06 0.01 -0.20 -0.04 0.93 0.64 1x31B1 ILE 154 HD13 0.03 0.01 -0.14 -0.04 0.88 0.73 1x31B1 ARG 155 H -0.10 0.13 0.05 -0.55 8.46 8.00 1x31B1 ARG 155 HA -0.21 0.07 0.32 -0.75 4.34 3.77 1x31B1 ARG 155 HB2 -0.20 0.01 0.10 -0.04 1.90 1.77 1x31B1 ARG 155 HB3 -0.26 -0.03 0.06 -0.04 1.80 1.54 1x31B1 ARG 155 HG2 -0.49 -0.02 -0.03 -0.04 1.67 1.09 1x31B1 ARG 155 HG3 -1.41 0.03 -0.24 -0.04 1.67 0.01 1x31B1 ARG 155 HD2 -0.29 0.04 0.09 -0.04 3.22 3.02 1x31B1 ARG 155 HD3 -0.21 -0.01 0.02 -0.04 3.22 2.99 1x31B1 TYR 156 H 0.01 0.05 -0.36 -0.55 8.29 7.44 1x31B1 TYR 156 HA 0.03 0.24 0.89 -0.75 4.56 4.96 1x31B1 TYR 156 HB2 0.02 -0.07 0.08 -0.04 3.06 3.04 1x31B1 TYR 156 HB3 0.08 0.03 0.08 -0.04 2.98 3.12 1x31B1 TYR 156 HD2 0.01 0.04 -0.02 -0.04 7.15 7.14 1x31B1 TYR 156 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1x31B1 PRO 157 HA 0.03 0.04 0.37 -0.51 4.44 4.37 1x31B1 PRO 157 HB2 0.01 -0.05 -0.03 -0.04 2.28 2.16 1x31B1 PRO 157 HB3 -0.02 0.14 0.08 -0.04 2.02 2.18 1x31B1 PRO 157 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1x31B1 PRO 157 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 1x31B1 PRO 157 HD2 0.05 0.02 0.12 -0.04 3.68 3.83 1x31B1 PRO 157 HD3 -0.01 0.33 -0.34 -0.04 3.65 3.59 1x31B1 VAL 158 H -0.06 0.21 0.19 -0.55 8.24 8.03 1x31B1 VAL 158 HA -0.39 0.09 0.65 -0.75 4.13 3.72 1x31B1 VAL 158 HB -0.14 0.03 0.23 -0.04 2.12 2.19 1x31B1 VAL 158 HG13 -0.24 -0.04 -0.00 -0.04 0.97 0.65 1x31B1 VAL 158 HG23 -0.17 0.01 0.07 -0.04 0.95 0.82 1x31B1 MET 159 H -0.16 0.66 0.42 -0.55 8.47 8.85 1x31B1 MET 159 HA -0.02 0.17 0.77 -0.75 4.52 4.69 1x31B1 MET 159 HB2 0.08 -0.09 -0.15 -0.04 2.15 1.95 1x31B1 MET 159 HB3 0.09 -0.06 0.03 -0.04 2.03 2.04 1x31B1 MET 159 HG2 0.00 0.08 -0.21 -0.04 2.63 2.46 1x31B1 MET 159 HG3 -0.02 0.15 -0.25 -0.04 2.56 2.40 1x31B1 MET 159 HE3 0.01 0.01 -0.07 -0.04 2.10 2.02 1x31B1 GLY 160 H -0.16 0.23 0.16 -0.55 8.43 8.11 1x31B1 GLY 160 HA2 -0.44 -0.00 0.08 -0.51 4.01 3.15 1x31B1 GLY 160 HA3 -0.70 0.16 0.74 -0.51 4.01 3.69 1x31B1 ALA 161 H -1.43 0.42 0.29 -0.55 8.40 7.14 1x31B1 ALA 161 HA 0.01 0.11 0.50 -0.75 4.34 4.21 1x31B1 ALA 161 HB3 -0.15 0.02 -0.16 -0.04 1.41 1.09 1x31B1 THR 162 H 0.13 0.46 0.33 -0.55 8.28 8.65 1x31B1 THR 162 HA 0.23 0.20 0.85 -0.75 4.39 4.92 1x31B1 THR 162 HB 0.11 -0.00 0.10 -0.04 4.32 4.49 1x31B1 THR 162 HG23 0.22 0.00 0.04 -0.04 1.22 1.44 1x31B1 TYR 163 H 0.14 0.30 0.36 -0.55 8.29 8.54 1x31B1 TYR 163 HA -0.01 0.37 0.94 -0.75 4.56 5.11 1x31B1 TYR 163 HB2 -0.06 0.03 -0.28 -0.04 3.06 2.70 1x31B1 TYR 163 HB3 -0.04 -0.03 0.00 -0.04 2.98 2.88 1x31B1 TYR 163 HD2 -0.02 0.05 -0.19 -0.04 7.15 6.94 1x31B1 TYR 163 HE2 -0.02 0.04 -0.15 -0.04 6.85 6.68 1x31B1 GLN 164 H -0.22 0.41 0.22 -0.55 8.47 8.33 1x31B1 GLN 164 HA -0.21 0.29 0.90 -0.75 4.36 4.59 1x31B1 GLN 164 HB2 -0.06 0.08 0.07 -0.04 2.15 2.19 1x31B1 GLN 164 HB3 -0.10 -0.05 0.24 -0.04 2.02 2.07 1x31B1 GLN 164 HG2 -0.09 -0.27 -0.10 -0.04 2.40 1.89 1x31B1 GLN 164 HG3 -0.07 0.22 0.07 -0.04 2.39 2.57 1x31B1 GLN 164 HE21 0.06 -0.07 -0.12 -0.04 6.97 6.80 1x31B1 GLN 164 HE22 0.02 0.09 -0.02 -0.04 7.69 7.73 1x31B1 PRO 165 HA -0.48 0.12 0.37 -0.51 4.44 3.94 1x31B1 PRO 165 HB2 -0.12 0.00 0.02 -0.04 2.28 2.15 1x31B1 PRO 165 HB3 -0.10 0.10 0.03 -0.04 2.02 2.01 1x31B1 PRO 165 HG2 -0.08 0.05 -0.02 -0.04 2.03 1.93 1x31B1 PRO 165 HG3 -0.27 0.06 -0.05 -0.04 2.03 1.73 1x31B1 PRO 165 HD2 -0.18 0.07 0.07 -0.04 3.68 3.61 1x31B1 PRO 165 HD3 -0.36 0.28 -0.14 -0.04 3.65 3.38 1x31B1 ARG 166 H -0.12 0.04 -0.19 -0.55 8.46 7.64 1x31B1 ARG 166 HA -0.06 0.20 0.52 -0.75 4.34 4.24 1x31B1 ARG 166 HB2 -0.01 -0.08 0.04 -0.04 1.90 1.81 1x31B1 ARG 166 HB3 0.04 0.03 0.04 -0.04 1.80 1.87 1x31B1 ARG 166 HG2 0.01 0.07 0.02 -0.04 1.67 1.74 1x31B1 ARG 166 HG3 -0.03 -0.06 -0.01 -0.04 1.67 1.53 1x31B1 ARG 166 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 1x31B1 ARG 166 HD3 0.01 -0.08 0.04 -0.04 3.22 3.15 1x31B1 ALA 167 H -0.11 0.20 -0.32 -0.55 8.40 7.63 1x31B1 ALA 167 HA -0.01 0.05 0.46 -0.75 4.34 4.09 1x31B1 ALA 167 HB3 -0.04 -0.01 0.16 -0.04 1.41 1.48 1x31B1 GLY 168 H -0.04 0.61 0.36 -0.55 8.43 8.81 1x31B1 GLY 168 HA2 -0.08 0.04 0.44 -0.51 4.01 3.90 1x31B1 GLY 168 HA3 -0.18 0.33 0.77 -0.51 4.01 4.43 1x31B1 ILE 169 H -0.11 0.55 0.44 -0.55 8.25 8.58 1x31B1 ILE 169 HA 0.03 0.37 0.95 -0.75 4.18 4.77 1x31B1 ILE 169 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 1x31B1 ILE 169 HG12 -0.04 0.02 0.05 -0.04 1.49 1.48 1x31B1 ILE 169 HG13 0.00 0.01 -0.13 -0.04 1.21 1.05 1x31B1 ILE 169 HG23 0.01 -0.02 -0.29 -0.04 0.93 0.59 1x31B1 ILE 169 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 1x31B1 ALA 170 H 0.09 0.32 0.29 -0.55 8.40 8.55 1x31B1 ALA 170 HA 0.20 0.38 0.49 -0.75 4.34 4.65 1x31B1 ALA 170 HB3 0.28 0.00 -0.13 -0.04 1.41 1.52 1x31B1 LYS 171 H 0.24 0.71 0.15 -0.55 8.42 8.96 1x31B1 LYS 171 HA -0.09 0.11 0.77 -0.75 4.32 4.35 1x31B1 LYS 171 HB2 0.21 0.02 0.21 -0.04 1.87 2.26 1x31B1 LYS 171 HB3 0.17 -0.07 0.08 -0.04 1.79 1.93 1x31B1 LYS 171 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.40 1x31B1 LYS 171 HG3 0.08 0.11 -0.08 -0.04 1.46 1.53 1x31B1 LYS 171 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.56 1x31B1 LYS 171 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.48 1x31B1 LYS 171 HE2 0.29 -0.08 0.00 -0.04 2.99 3.16 1x31B1 LYS 171 HE3 0.10 -0.03 -0.01 -0.04 2.99 3.00 1x31B1 HIS 172 H -0.38 0.29 0.08 -0.55 8.41 7.85 1x31B1 HIS 172 HA 0.16 0.01 0.25 -0.75 4.63 4.30 1x31B1 HIS 172 HB2 -0.17 0.19 0.11 -0.04 3.26 3.35 1x31B1 HIS 172 HB3 -0.66 -0.06 0.09 -0.04 3.20 2.52 1x31B1 HIS 172 HD2 -0.21 -0.05 -0.11 -0.04 6.97 6.56 1x31B1 HIS 172 HE1 -0.15 0.03 0.03 -0.04 7.75 7.62 1x31B1 ASP 173 H 0.64 0.15 -0.09 -0.55 8.40 8.55 1x31B1 ASP 173 HA -0.53 0.07 0.37 -0.75 4.63 3.78 1x31B1 ASP 173 HB2 -0.82 -0.01 0.05 -0.04 2.71 1.90 1x31B1 ASP 173 HB3 -1.58 0.05 -0.00 -0.04 2.70 1.13 1x31B1 HIS 174 H -0.30 0.16 -0.20 -0.55 8.41 7.53 1x31B1 HIS 174 HA -0.26 0.07 0.42 -0.75 4.63 4.10 1x31B1 HIS 174 HB2 0.04 0.10 0.14 -0.04 3.26 3.50 1x31B1 HIS 174 HB3 0.13 0.05 0.02 -0.04 3.20 3.36 1x31B1 HIS 174 HD2 -0.03 -0.09 0.02 -0.04 6.97 6.82 1x31B1 HIS 174 HE1 0.05 0.02 0.03 -0.04 7.75 7.80 1x31B1 VAL 175 H -0.09 0.36 -0.25 -0.55 8.24 7.71 1x31B1 VAL 175 HA -0.70 0.09 0.41 -0.75 4.13 3.18 1x31B1 VAL 175 HB 0.12 0.08 0.10 -0.04 2.12 2.37 1x31B1 VAL 175 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.61 1x31B1 VAL 175 HG23 -0.19 0.05 -0.13 -0.04 0.95 0.63 1x31B1 ALA 176 H -0.14 0.53 -0.10 -0.55 8.40 8.14 1x31B1 ALA 176 HA 0.08 -0.03 0.36 -0.75 4.34 4.00 1x31B1 ALA 176 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1x31B1 TRP 177 H -0.11 0.59 -0.07 -0.55 7.97 7.82 1x31B1 TRP 177 HA 0.32 -0.01 0.35 -0.75 4.62 4.53 1x31B1 TRP 177 HB2 0.06 0.08 0.03 -0.04 3.23 3.37 1x31B1 TRP 177 HB3 0.28 0.01 -0.01 -0.04 3.23 3.47 1x31B1 TRP 177 HD1 0.29 -0.11 -0.18 -0.04 7.22 7.19 1x31B1 TRP 177 HE1 0.28 0.02 -0.07 -0.04 10.20 10.39 1x31B1 TRP 177 HE3 0.11 0.08 -0.07 -0.04 7.59 7.67 1x31B1 TRP 177 HZ2 0.11 -0.01 -0.05 -0.04 7.44 7.45 1x31B1 TRP 177 HZ3 -0.08 0.04 -0.05 -0.04 7.13 7.00 1x31B1 TRP 177 HH2 -0.00 -0.00 -0.05 -0.04 7.19 7.10 1x31B1 ALA 178 H -0.17 0.41 -0.46 -0.55 8.40 7.64 1x31B1 ALA 178 HA 0.02 0.10 0.43 -0.75 4.34 4.14 1x31B1 ALA 178 HB3 -0.44 0.04 0.06 -0.04 1.41 1.03 1x31B1 PHE 179 H -0.02 0.46 -0.13 -0.55 8.34 8.09 1x31B1 PHE 179 HA -0.26 0.07 0.42 -0.75 4.62 4.09 1x31B1 PHE 179 HB2 -0.14 0.08 0.10 -0.04 3.15 3.16 1x31B1 PHE 179 HB3 -0.12 -0.04 -0.25 -0.04 3.06 2.61 1x31B1 PHE 179 HD2 -0.41 0.05 -0.04 -0.04 7.28 6.83 1x31B1 PHE 179 HE2 -0.65 -0.02 -0.07 -0.04 7.38 6.59 1x31B1 PHE 179 HZ -0.40 -0.03 -0.08 -0.04 7.32 6.77 1x31B1 ALA 180 H 0.20 0.53 -0.20 -0.55 8.40 8.38 1x31B1 ALA 180 HA 0.09 -0.02 0.38 -0.75 4.34 4.02 1x31B1 ALA 180 HB3 0.10 -0.01 0.01 -0.04 1.41 1.48 1x31B1 ARG 181 H 0.25 0.50 -0.25 -0.55 8.46 8.40 1x31B1 ARG 181 HA 0.24 0.31 0.62 -0.75 4.34 4.76 1x31B1 ARG 181 HB2 0.26 -0.03 0.21 -0.04 1.90 2.30 1x31B1 ARG 181 HB3 0.24 0.07 0.20 -0.04 1.80 2.26 1x31B1 ARG 181 HG2 0.18 -0.06 -0.15 -0.04 1.67 1.60 1x31B1 ARG 181 HG3 0.15 0.08 0.14 -0.04 1.67 2.00 1x31B1 ARG 181 HD2 0.16 -0.07 0.06 -0.04 3.22 3.32 1x31B1 ARG 181 HD3 0.17 -0.03 0.12 -0.04 3.22 3.44 1x31B1 LYS 182 H 0.12 0.49 -0.06 -0.55 8.42 8.42 1x31B1 LYS 182 HA 0.15 0.07 0.50 -0.75 4.32 4.28 1x31B1 LYS 182 HB2 0.01 0.07 0.20 -0.04 1.87 2.12 1x31B1 LYS 182 HB3 0.32 -0.05 -0.02 -0.04 1.79 1.99 1x31B1 LYS 182 HG2 0.07 0.11 0.10 -0.04 1.46 1.71 1x31B1 LYS 182 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 1x31B1 LYS 182 HD2 0.17 -0.04 0.04 -0.04 1.69 1.82 1x31B1 LYS 182 HD3 0.13 -0.06 0.08 -0.04 1.68 1.79 1x31B1 LYS 182 HE2 0.09 0.17 0.03 -0.04 2.99 3.25 1x31B1 LYS 182 HE3 0.09 -0.08 -0.00 -0.04 2.99 2.96 1x31B1 ALA 183 H 0.18 0.61 -0.10 -0.55 8.40 8.54 1x31B1 ALA 183 HA 0.15 0.03 0.37 -0.75 4.34 4.13 1x31B1 ALA 183 HB3 0.12 -0.01 0.00 -0.04 1.41 1.47 1x31B1 ASN 184 H 0.15 0.52 -0.23 -0.55 8.53 8.42 1x31B1 ASN 184 HA 0.11 0.23 0.46 -0.75 4.76 4.81 1x31B1 ASN 184 HB2 0.18 -0.01 0.24 -0.04 2.88 3.25 1x31B1 ASN 184 HB3 0.21 0.23 0.26 -0.04 2.79 3.44 1x31B1 ASN 184 HD21 0.36 -0.12 -0.07 -0.04 7.03 7.16 1x31B1 ASN 184 HD22 0.31 0.16 -0.23 -0.04 7.74 7.94 1x31B1 GLU 185 H 0.16 0.41 -0.33 -0.55 8.60 8.29 1x31B1 GLU 185 HA 0.14 -0.02 0.47 -0.75 4.29 4.13 1x31B1 GLU 185 HB2 0.16 0.08 0.15 -0.04 2.09 2.44 1x31B1 GLU 185 HB3 0.13 0.16 0.19 -0.04 1.99 2.42 1x31B1 GLU 185 HG2 0.08 -0.01 -0.13 -0.04 2.34 2.25 1x31B1 GLU 185 HG3 0.09 -0.07 0.08 -0.04 2.34 2.40 1x31B1 MET 186 H 0.10 0.42 -0.18 -0.55 8.47 8.27 1x31B1 MET 186 HA 0.05 0.06 0.54 -0.75 4.52 4.42 1x31B1 MET 186 HB2 0.05 0.04 0.12 -0.04 2.15 2.32 1x31B1 MET 186 HB3 0.02 -0.06 0.16 -0.04 2.03 2.11 1x31B1 MET 186 HG2 0.04 -0.04 -0.01 -0.04 2.63 2.58 1x31B1 MET 186 HG3 0.08 0.21 0.06 -0.04 2.56 2.87 1x31B1 MET 186 HE3 -0.08 0.02 -0.06 -0.04 2.10 1.93 1x31B1 GLY 187 H 0.08 0.35 -0.73 -0.55 8.43 7.58 1x31B1 GLY 187 HA2 0.07 -0.03 0.27 -0.51 4.01 3.82 1x31B1 GLY 187 HA3 0.06 0.10 0.78 -0.51 4.01 4.44 1x31B1 VAL 188 H 0.07 0.39 -0.06 -0.55 8.24 8.08 1x31B1 VAL 188 HA 0.05 0.14 0.53 -0.75 4.13 4.09 1x31B1 VAL 188 HB 0.05 -0.05 -0.32 -0.04 2.12 1.76 1x31B1 VAL 188 HG13 -0.03 -0.05 -0.39 -0.04 0.97 0.47 1x31B1 VAL 188 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.88 1x31B1 ASP 189 H -0.01 0.54 0.39 -0.55 8.40 8.77 1x31B1 ASP 189 HA 0.05 0.14 0.80 -0.75 4.63 4.87 1x31B1 ASP 189 HB2 0.03 0.05 0.25 -0.04 2.71 3.00 1x31B1 ASP 189 HB3 0.02 -0.06 -0.05 -0.04 2.70 2.57 1x31B1 ILE 190 H -0.02 0.29 0.16 -0.55 8.25 8.13 1x31B1 ILE 190 HA -0.13 0.05 0.87 -0.75 4.18 4.22 1x31B1 ILE 190 HB -0.22 0.10 0.20 -0.04 1.89 1.94 1x31B1 ILE 190 HG12 -0.13 -0.07 -0.13 -0.04 1.49 1.11 1x31B1 ILE 190 HG13 -0.06 0.10 -0.18 -0.04 1.21 1.03 1x31B1 ILE 190 HG23 -0.39 -0.04 -0.15 -0.04 0.93 0.30 1x31B1 ILE 190 HD13 -0.18 -0.00 0.01 -0.04 0.88 0.67 1x31B1 ILE 191 H -0.11 0.75 0.32 -0.55 8.25 8.65 1x31B1 ILE 191 HA -0.04 0.25 0.92 -0.75 4.18 4.56 1x31B1 ILE 191 HB -0.07 -0.14 0.11 -0.04 1.89 1.75 1x31B1 ILE 191 HG12 -0.10 0.01 -0.22 -0.04 1.49 1.14 1x31B1 ILE 191 HG13 -0.03 -0.05 -0.15 -0.04 1.21 0.94 1x31B1 ILE 191 HG23 -0.01 0.05 -0.12 -0.04 0.93 0.81 1x31B1 ILE 191 HD13 0.03 0.05 -0.43 -0.04 0.88 0.49 1x31B1 GLN 192 H -0.03 0.23 0.14 -0.55 8.47 8.27 1x31B1 GLN 192 HA -0.06 0.13 0.96 -0.75 4.36 4.64 1x31B1 GLN 192 HB2 0.02 0.04 0.04 -0.04 2.15 2.22 1x31B1 GLN 192 HB3 0.03 0.09 0.16 -0.04 2.02 2.26 1x31B1 GLN 192 HG2 -0.12 -0.11 -0.07 -0.04 2.40 2.07 1x31B1 GLN 192 HG3 -0.15 0.07 -0.21 -0.04 2.39 2.06 1x31B1 GLN 192 HE21 0.28 0.01 -0.03 -0.04 6.97 7.18 1x31B1 GLN 192 HE22 -0.13 0.14 -0.05 -0.04 7.69 7.61 1x31B1 ASN 193 H 0.01 0.38 0.03 -0.55 8.53 8.40 1x31B1 ASN 193 HA 0.01 0.25 0.30 -0.75 4.76 4.57 1x31B1 ASN 193 HB2 0.02 0.17 -0.08 -0.04 2.88 2.95 1x31B1 ASN 193 HB3 0.02 -0.04 0.22 -0.04 2.79 2.95 1x31B1 ASN 193 HD21 0.07 -0.04 -0.08 -0.04 7.03 6.93 1x31B1 ASN 193 HD22 0.04 0.07 -0.16 -0.04 7.74 7.65 1x31B1 CYS 194 H -0.03 0.54 -0.36 -0.55 8.50 8.10 1x31B1 CYS 194 HA -0.03 0.10 0.71 -0.75 4.58 4.62 1x31B1 CYS 194 HB2 -0.02 0.20 -0.30 -0.04 2.97 2.81 1x31B1 CYS 194 HB3 -0.04 -0.02 -0.17 -0.04 2.97 2.69 1x31B1 GLU 195 H -0.04 0.21 0.01 -0.55 8.60 8.23 1x31B1 GLU 195 HA -0.07 0.03 0.71 -0.75 4.29 4.20 1x31B1 GLU 195 HB2 -0.05 0.03 0.00 -0.04 2.09 2.04 1x31B1 GLU 195 HB3 -0.04 0.01 0.08 -0.04 1.99 1.99 1x31B1 GLU 195 HG2 -0.07 0.17 -0.44 -0.04 2.34 1.96 1x31B1 GLU 195 HG3 -0.08 -0.09 -0.04 -0.04 2.34 2.08 1x31B1 VAL 196 H -0.09 0.08 0.10 -0.55 8.24 7.79 1x31B1 VAL 196 HA -0.15 0.21 0.57 -0.75 4.13 4.01 1x31B1 VAL 196 HB -0.12 -0.10 0.14 -0.04 2.12 2.00 1x31B1 VAL 196 HG13 -0.50 0.02 -0.08 -0.04 0.97 0.36 1x31B1 VAL 196 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.75 1x31B1 THR 197 H -0.14 0.65 0.38 -0.55 8.28 8.62 1x31B1 THR 197 HA -0.08 0.15 0.86 -0.75 4.39 4.56 1x31B1 THR 197 HB -0.05 -0.01 0.08 -0.04 4.32 4.30 1x31B1 THR 197 HG23 -0.05 0.04 -0.18 -0.04 1.22 0.98 1x31B1 GLY 198 H -0.31 0.28 0.16 -0.55 8.43 8.01 1x31B1 GLY 198 HA2 -0.05 0.13 0.38 -0.51 4.01 3.96 1x31B1 GLY 198 HA3 -0.07 0.09 0.37 -0.51 4.01 3.89 1x31B1 PHE 199 H 0.15 0.34 0.17 -0.55 8.34 8.45 1x31B1 PHE 199 HA 0.02 0.14 1.05 -0.75 4.62 5.07 1x31B1 PHE 199 HB2 0.03 0.11 -0.03 -0.04 3.15 3.21 1x31B1 PHE 199 HB3 0.02 0.07 0.06 -0.04 3.06 3.17 1x31B1 PHE 199 HD2 0.02 0.10 -0.25 -0.04 7.28 7.11 1x31B1 PHE 199 HE2 0.03 0.00 -0.12 -0.04 7.38 7.25 1x31B1 PHE 199 HZ 0.04 -0.12 -0.12 -0.04 7.32 7.08 1x31B1 LEU 200 H 0.17 0.58 0.22 -0.55 8.37 8.79 1x31B1 LEU 200 HA 0.07 0.19 0.85 -0.75 4.35 4.70 1x31B1 LEU 200 HB2 0.06 -0.10 -0.11 -0.04 1.64 1.45 1x31B1 LEU 200 HB3 0.04 0.09 -0.09 -0.04 1.64 1.64 1x31B1 LEU 200 HG 0.03 -0.09 -0.47 -0.04 1.64 1.06 1x31B1 LEU 200 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 1x31B1 LEU 200 HD23 0.02 0.04 -0.17 -0.04 0.89 0.74 1x31B1 LYS 201 H 0.04 0.28 0.17 -0.55 8.42 8.35 1x31B1 LYS 201 HA 0.03 0.34 0.93 -0.75 4.32 4.86 1x31B1 LYS 201 HB2 0.03 0.05 -0.11 -0.04 1.87 1.79 1x31B1 LYS 201 HB3 0.01 -0.23 -0.15 -0.04 1.79 1.38 1x31B1 LYS 201 HG2 0.02 0.01 -0.35 -0.04 1.46 1.09 1x31B1 LYS 201 HG3 0.06 -0.06 -0.56 -0.04 1.46 0.86 1x31B1 LYS 201 HD2 0.03 0.01 -0.13 -0.04 1.69 1.56 1x31B1 LYS 201 HD3 0.00 -0.02 -0.20 -0.04 1.68 1.43 1x31B1 LYS 201 HE2 -0.02 -0.10 -0.12 -0.04 2.99 2.70 1x31B1 LYS 201 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.89 1x31B1 ASP 202 H 0.01 0.25 0.25 -0.55 8.40 8.36 1x31B1 ASP 202 HA 0.01 0.19 0.81 -0.75 4.63 4.88 1x31B1 ASP 202 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 1x31B1 ASP 202 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1x31B1 GLY 203 H 0.00 -0.14 0.04 -0.55 8.43 7.78 1x31B1 GLY 203 HA2 0.00 0.15 0.43 -0.51 4.01 4.08 1x31B1 GLY 203 HA3 -0.00 0.06 0.39 -0.51 4.01 3.94 1x31B1 GLU 204 H -0.01 0.13 0.19 -0.55 8.60 8.35 1x31B1 GLU 204 HA -0.02 0.26 0.80 -0.75 4.29 4.58 1x31B1 GLU 204 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.10 1x31B1 GLU 204 HB3 -0.03 0.08 0.28 -0.04 1.99 2.28 1x31B1 GLU 204 HG2 -0.01 -0.08 -0.34 -0.04 2.34 1.87 1x31B1 GLU 204 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 1x31B1 LYS 205 H -0.02 -0.16 0.17 -0.55 8.42 7.86 1x31B1 LYS 205 HA -0.06 0.31 1.06 -0.75 4.32 4.87 1x31B1 LYS 205 HB2 -0.03 -0.05 0.00 -0.04 1.87 1.75 1x31B1 LYS 205 HB3 -0.02 -0.13 0.13 -0.04 1.79 1.73 1x31B1 LYS 205 HG2 -0.02 0.33 -0.13 -0.04 1.46 1.59 1x31B1 LYS 205 HG3 -0.05 0.02 -0.07 -0.04 1.46 1.33 1x31B1 LYS 205 HD2 -0.01 0.09 0.00 -0.04 1.69 1.73 1x31B1 LYS 205 HD3 -0.02 -0.09 -0.00 -0.04 1.68 1.53 1x31B1 LYS 205 HE2 -0.01 -0.16 -0.01 -0.04 2.99 2.78 1x31B1 LYS 205 HE3 -0.00 0.12 -0.04 -0.04 2.99 3.03 1x31B1 VAL 206 H -0.06 0.44 0.16 -0.55 8.24 8.22 1x31B1 VAL 206 HA 0.02 0.15 0.64 -0.75 4.13 4.19 1x31B1 VAL 206 HB -0.06 -0.04 0.04 -0.04 2.12 2.02 1x31B1 VAL 206 HG13 -0.05 0.05 -0.12 -0.04 0.97 0.82 1x31B1 VAL 206 HG23 0.13 -0.03 0.02 -0.04 0.95 1.03 1x31B1 THR 207 H 0.06 0.63 0.37 -0.55 8.28 8.79 1x31B1 THR 207 HA 0.03 0.42 0.96 -0.75 4.39 5.05 1x31B1 THR 207 HB 0.03 -0.04 0.08 -0.04 4.32 4.34 1x31B1 THR 207 HG23 0.02 0.03 -0.24 -0.04 1.22 0.99 1x31B1 GLY 208 H 0.10 0.21 0.28 -0.55 8.43 8.48 1x31B1 GLY 208 HA2 0.08 0.11 0.39 -0.51 4.01 4.07 1x31B1 GLY 208 HA3 0.05 0.08 0.56 -0.51 4.01 4.20 1x31B1 VAL 209 H 0.02 0.73 0.31 -0.55 8.24 8.75 1x31B1 VAL 209 HA -0.11 0.14 1.03 -0.75 4.13 4.44 1x31B1 VAL 209 HB -0.28 0.04 0.03 -0.04 2.12 1.87 1x31B1 VAL 209 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1x31B1 VAL 209 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 1x31B1 LYS 210 H -0.21 0.59 0.09 -0.55 8.42 8.34 1x31B1 LYS 210 HA -0.05 0.12 0.73 -0.75 4.32 4.37 1x31B1 LYS 210 HB2 -0.05 0.02 -0.16 -0.04 1.87 1.64 1x31B1 LYS 210 HB3 -0.09 -0.08 -0.07 -0.04 1.79 1.50 1x31B1 LYS 210 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.26 1x31B1 LYS 210 HG3 -0.05 0.07 -0.20 -0.04 1.46 1.24 1x31B1 LYS 210 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1x31B1 LYS 210 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 1x31B1 LYS 210 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1x31B1 LYS 210 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1x31B1 THR 211 H -0.05 0.36 0.03 -0.55 8.28 8.08 1x31B1 THR 211 HA -0.08 0.23 0.99 -0.75 4.39 4.78 1x31B1 THR 211 HB -0.06 -0.09 -0.27 -0.04 4.32 3.87 1x31B1 THR 211 HG23 -0.07 0.04 -0.44 -0.04 1.22 0.71 1x31B1 THR 212 H -0.04 0.25 0.18 -0.55 8.28 8.12 1x31B1 THR 212 HA -0.02 0.11 0.50 -0.75 4.39 4.23 1x31B1 THR 212 HB -0.01 0.07 0.18 -0.04 4.32 4.51 1x31B1 THR 212 HG23 -0.03 0.03 0.05 -0.04 1.22 1.24 1x31B1 ARG 213 H -0.02 -0.01 -0.52 -0.55 8.46 7.35 1x31B1 ARG 213 HA -0.00 0.23 0.88 -0.75 4.34 4.70 1x31B1 ARG 213 HB2 -0.00 -0.04 -0.04 -0.04 1.90 1.77 1x31B1 ARG 213 HB3 0.01 0.04 0.14 -0.04 1.80 1.95 1x31B1 ARG 213 HG2 0.00 0.06 -0.04 -0.04 1.67 1.65 1x31B1 ARG 213 HG3 -0.01 -0.15 -0.13 -0.04 1.67 1.34 1x31B1 ARG 213 HD2 0.00 0.26 -0.17 -0.04 3.22 3.27 1x31B1 ARG 213 HD3 -0.00 -0.09 -0.13 -0.04 3.22 2.95 1x31B1 GLY 214 H -0.01 0.25 -0.24 -0.55 8.43 7.88 1x31B1 GLY 214 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.76 1x31B1 GLY 214 HA3 0.00 0.30 0.86 -0.51 4.01 4.66 1x31B1 THR 215 H 0.00 0.11 0.15 -0.55 8.28 7.98 1x31B1 THR 215 HA -0.01 0.13 0.76 -0.75 4.39 4.51 1x31B1 THR 215 HB 0.00 0.01 0.07 -0.04 4.32 4.36 1x31B1 THR 215 HG23 0.01 0.01 -0.19 -0.04 1.22 1.00 1x31B1 ILE 216 H 0.01 0.58 0.27 -0.55 8.25 8.55 1x31B1 ILE 216 HA 0.06 0.33 0.82 -0.75 4.18 4.64 1x31B1 ILE 216 HB 0.04 -0.14 0.03 -0.04 1.89 1.78 1x31B1 ILE 216 HG12 0.10 0.26 -0.24 -0.04 1.49 1.57 1x31B1 ILE 216 HG13 0.03 -0.02 -0.78 -0.04 1.21 0.41 1x31B1 ILE 216 HG23 0.20 0.02 -0.29 -0.04 0.93 0.81 1x31B1 ILE 216 HD13 0.04 -0.05 -0.22 -0.04 0.88 0.62 1x31B1 LEU 217 H 0.04 0.58 0.29 -0.55 8.37 8.73 1x31B1 LEU 217 HA 0.05 0.08 0.77 -0.75 4.35 4.49 1x31B1 LEU 217 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1x31B1 LEU 217 HB3 0.03 0.08 0.11 -0.04 1.64 1.82 1x31B1 LEU 217 HG 0.01 0.09 0.07 -0.04 1.64 1.77 1x31B1 LEU 217 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 1x31B1 LEU 217 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1x31B1 ALA 218 H 0.06 0.79 0.11 -0.55 8.40 8.82 1x31B1 ALA 218 HA 0.09 0.33 0.75 -0.75 4.34 4.76 1x31B1 ALA 218 HB3 0.09 -0.01 -0.32 -0.04 1.41 1.14 1x31B1 GLY 219 H 0.07 0.31 0.23 -0.55 8.43 8.49 1x31B1 GLY 219 HA2 0.03 0.05 0.63 -0.51 4.01 4.22 1x31B1 GLY 219 HA3 0.04 -0.00 0.44 -0.51 4.01 3.98 1x31B1 LYS 220 H 0.07 0.31 0.17 -0.55 8.42 8.43 1x31B1 LYS 220 HA 0.06 0.29 0.83 -0.75 4.32 4.75 1x31B1 LYS 220 HB2 0.11 -0.03 0.08 -0.04 1.87 1.99 1x31B1 LYS 220 HB3 0.29 -0.04 0.02 -0.04 1.79 2.02 1x31B1 LYS 220 HG2 0.15 0.01 0.11 -0.04 1.46 1.68 1x31B1 LYS 220 HG3 0.08 -0.05 -0.42 -0.04 1.46 1.03 1x31B1 LYS 220 HD2 0.06 -0.05 -0.08 -0.04 1.69 1.58 1x31B1 LYS 220 HD3 0.26 -0.01 0.00 -0.04 1.68 1.88 1x31B1 LYS 220 HE2 0.14 -0.09 0.03 -0.04 2.99 3.04 1x31B1 LYS 220 HE3 0.05 -0.06 -0.02 -0.04 2.99 2.92 1x31B1 VAL 221 H 0.06 0.67 0.34 -0.55 8.24 8.76 1x31B1 VAL 221 HA 0.10 0.23 1.08 -0.75 4.13 4.79 1x31B1 VAL 221 HB 0.08 -0.02 0.09 -0.04 2.12 2.23 1x31B1 VAL 221 HG13 0.24 -0.01 -0.17 -0.04 0.97 0.99 1x31B1 VAL 221 HG23 0.13 0.01 -0.31 -0.04 0.95 0.74 1x31B1 ALA 222 H 0.10 0.71 0.37 -0.55 8.40 9.04 1x31B1 ALA 222 HA 0.17 0.22 1.00 -0.75 4.34 4.97 1x31B1 ALA 222 HB3 0.10 -0.01 -0.08 -0.04 1.41 1.38 1x31B1 LEU 223 H 0.13 0.69 0.29 -0.55 8.37 8.94 1x31B1 LEU 223 HA 0.12 0.11 0.97 -0.75 4.35 4.81 1x31B1 LEU 223 HB2 0.16 -0.03 0.28 -0.04 1.64 2.01 1x31B1 LEU 223 HB3 0.15 -0.13 0.08 -0.04 1.64 1.69 1x31B1 LEU 223 HG 0.10 0.17 -0.08 -0.04 1.64 1.80 1x31B1 LEU 223 HD13 0.16 -0.01 -0.14 -0.04 0.93 0.89 1x31B1 LEU 223 HD23 0.28 0.01 -0.13 -0.04 0.89 1.01 1x31B1 ALA 224 H 0.07 0.82 0.24 -0.55 8.40 8.98 1x31B1 ALA 224 HA 0.10 0.28 0.87 -0.75 4.34 4.84 1x31B1 ALA 224 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 1x31B1 GLY 225 H 0.09 0.22 -0.01 -0.55 8.43 8.18 1x31B1 GLY 225 HA2 0.02 0.12 0.73 -0.51 4.01 4.38 1x31B1 GLY 225 HA3 0.08 0.08 0.24 -0.51 4.01 3.89 1x31B1 ALA 226 H 0.07 0.22 -0.16 -0.55 8.40 7.98 1x31B1 ALA 226 HA 0.08 0.03 0.41 -0.75 4.34 4.10 1x31B1 ALA 226 HB3 -0.01 0.04 0.07 -0.04 1.41 1.48 1x31B1 GLY 227 H 0.05 0.12 0.32 -0.55 8.43 8.37 1x31B1 GLY 227 HA2 -0.05 -0.02 0.29 -0.51 4.01 3.73 1x31B1 GLY 227 HA3 -0.03 0.14 0.40 -0.51 4.01 4.01 1x31B1 HIS 228 H 0.25 0.60 -0.24 -0.55 8.41 8.48 1x31B1 HIS 228 HA 0.19 0.20 0.80 -0.75 4.63 5.06 1x31B1 HIS 228 HB2 0.04 0.04 0.09 -0.04 3.26 3.38 1x31B1 HIS 228 HB3 0.04 -0.01 0.17 -0.04 3.20 3.35 1x31B1 HIS 228 HD2 -0.02 0.04 0.01 -0.04 6.97 6.95 1x31B1 HIS 228 HE1 0.05 0.01 -0.01 -0.04 7.75 7.76 1x31B1 SER 229 H 0.09 0.64 -0.40 -0.55 8.46 8.24 1x31B1 SER 229 HA 0.09 -0.00 0.27 -0.75 4.49 4.10 1x31B1 SER 229 HB2 0.05 0.03 -0.00 -0.04 3.95 3.99 1x31B1 SER 229 HB3 0.07 0.05 -0.08 -0.04 3.93 3.92 1x31B1 SER 230 H 0.04 0.17 -0.26 -0.55 8.46 7.86 1x31B1 SER 230 HA -0.07 0.09 0.40 -0.75 4.49 4.15 1x31B1 SER 230 HB2 0.05 -0.00 0.01 -0.04 3.95 3.96 1x31B1 SER 230 HB3 -0.01 0.08 -0.00 -0.04 3.93 3.95 1x31B1 VAL 231 H 0.05 0.15 -0.29 -0.55 8.24 7.60 1x31B1 VAL 231 HA -0.01 0.10 0.41 -0.75 4.13 3.88 1x31B1 VAL 231 HB 0.09 0.11 0.12 -0.04 2.12 2.39 1x31B1 VAL 231 HG13 0.02 0.02 -0.12 -0.04 0.97 0.84 1x31B1 VAL 231 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.89 1x31B1 LEU 232 H 0.06 0.28 -0.17 -0.55 8.37 8.00 1x31B1 LEU 232 HA 0.19 0.12 0.39 -0.75 4.35 4.30 1x31B1 LEU 232 HB2 0.10 0.02 0.12 -0.04 1.64 1.84 1x31B1 LEU 232 HB3 0.24 0.02 -0.06 -0.04 1.64 1.80 1x31B1 LEU 232 HG 0.10 0.04 -0.01 -0.04 1.64 1.74 1x31B1 LEU 232 HD13 0.11 -0.05 -0.06 -0.04 0.93 0.90 1x31B1 LEU 232 HD23 0.15 0.02 -0.04 -0.04 0.89 0.98 1x31B1 ALA 233 H -0.11 0.64 -0.02 -0.55 8.40 8.36 1x31B1 ALA 233 HA -0.69 0.01 0.30 -0.75 4.34 3.20 1x31B1 ALA 233 HB3 -0.71 0.03 -0.03 -0.04 1.41 0.66 1x31B1 GLU 234 H -0.14 0.46 -0.30 -0.55 8.60 8.08 1x31B1 GLU 234 HA -0.12 0.03 0.41 -0.75 4.29 3.85 1x31B1 GLU 234 HB2 -0.07 0.00 0.13 -0.04 2.09 2.11 1x31B1 GLU 234 HB3 -0.04 0.12 0.11 -0.04 1.99 2.15 1x31B1 GLU 234 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.15 1x31B1 GLU 234 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 1x31B1 LEU 235 H 0.03 0.30 -0.37 -0.55 8.37 7.78 1x31B1 LEU 235 HA 0.08 0.04 0.46 -0.75 4.35 4.18 1x31B1 LEU 235 HB2 0.37 0.10 0.11 -0.04 1.64 2.18 1x31B1 LEU 235 HB3 0.29 -0.13 -0.07 -0.04 1.64 1.69 1x31B1 LEU 235 HG 0.06 0.25 0.06 -0.04 1.64 1.97 1x31B1 LEU 235 HD13 0.03 -0.07 -0.27 -0.04 0.93 0.58 1x31B1 LEU 235 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1x31B1 ALA 236 H -0.06 0.43 -0.18 -0.55 8.40 8.05 1x31B1 ALA 236 HA -0.18 0.02 0.44 -0.75 4.34 3.86 1x31B1 ALA 236 HB3 -0.38 -0.03 -0.02 -0.04 1.41 0.94 1x31B1 GLY 237 H -0.07 0.36 -0.23 -0.55 8.43 7.95 1x31B1 GLY 237 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 1x31B1 GLY 237 HA3 0.04 0.13 0.67 -0.51 4.01 4.33 1x31B1 PHE 238 H -0.24 0.46 0.08 -0.55 8.34 8.10 1x31B1 PHE 238 HA -0.03 0.14 0.59 -0.75 4.62 4.57 1x31B1 PHE 238 HB2 -0.04 -0.06 0.12 -0.04 3.15 3.14 1x31B1 PHE 238 HB3 -0.06 0.10 -0.24 -0.04 3.06 2.83 1x31B1 PHE 238 HD2 -0.08 0.15 -0.26 -0.04 7.28 7.05 1x31B1 PHE 238 HE2 -0.10 -0.01 -0.17 -0.04 7.38 7.06 1x31B1 PHE 238 HZ -0.04 -0.06 -0.16 -0.04 7.32 7.01 1x31B1 GLU 239 H 0.18 0.14 0.10 -0.55 8.60 8.48 1x31B1 GLU 239 HA -0.10 0.17 0.80 -0.75 4.29 4.40 1x31B1 GLU 239 HB2 0.05 0.00 0.04 -0.04 2.09 2.14 1x31B1 GLU 239 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 1x31B1 GLU 239 HG2 -0.02 0.04 -0.09 -0.04 2.34 2.22 1x31B1 GLU 239 HG3 0.02 -0.00 -0.11 -0.04 2.34 2.20 1x31B1 LEU 240 H -0.07 0.24 0.11 -0.55 8.37 8.10 1x31B1 LEU 240 HA 0.04 0.23 0.75 -0.75 4.35 4.62 1x31B1 LEU 240 HB2 -0.08 -0.02 0.02 -0.04 1.64 1.51 1x31B1 LEU 240 HB3 -0.01 -0.07 -0.16 -0.04 1.64 1.36 1x31B1 LEU 240 HG -0.13 0.07 -0.39 -0.04 1.64 1.15 1x31B1 LEU 240 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.61 1x31B1 LEU 240 HD23 0.23 0.03 -0.09 -0.04 0.89 1.02 1x31B1 PRO 241 HA -0.14 0.16 0.55 -0.51 4.44 4.49 1x31B1 PRO 241 HB2 -0.61 -0.05 0.21 -0.04 2.28 1.79 1x31B1 PRO 241 HB3 -0.36 0.07 0.07 -0.04 2.02 1.76 1x31B1 PRO 241 HG2 -0.53 -0.02 0.05 -0.04 2.03 1.49 1x31B1 PRO 241 HG3 -0.82 0.08 0.06 -0.04 2.03 1.32 1x31B1 PRO 241 HD2 -0.03 0.08 0.08 -0.04 3.68 3.77 1x31B1 PRO 241 HD3 -0.07 0.18 0.02 -0.04 3.65 3.75 1x31B1 ILE 242 H -0.07 0.56 -0.01 -0.55 8.25 8.19 1x31B1 ILE 242 HA -0.04 0.37 0.98 -0.75 4.18 4.74 1x31B1 ILE 242 HB -0.01 -0.08 -0.10 -0.04 1.89 1.66 1x31B1 ILE 242 HG12 -0.03 0.05 -0.20 -0.04 1.49 1.27 1x31B1 ILE 242 HG13 -0.03 0.04 -0.29 -0.04 1.21 0.89 1x31B1 ILE 242 HG23 -0.00 -0.04 -0.43 -0.04 0.93 0.43 1x31B1 ILE 242 HD13 0.01 -0.05 -0.17 -0.04 0.88 0.63 1x31B1 GLN 243 H -0.02 0.44 0.31 -0.55 8.47 8.66 1x31B1 GLN 243 HA -0.12 0.14 0.82 -0.75 4.36 4.44 1x31B1 GLN 243 HB2 0.05 -0.01 0.03 -0.04 2.15 2.18 1x31B1 GLN 243 HB3 -0.27 0.05 -0.01 -0.04 2.02 1.75 1x31B1 GLN 243 HG2 -0.01 -0.05 -0.51 -0.04 2.40 1.79 1x31B1 GLN 243 HG3 0.05 0.01 -0.11 -0.04 2.39 2.31 1x31B1 GLN 243 HE21 -0.03 -0.05 0.07 -0.04 6.97 6.92 1x31B1 GLN 243 HE22 -0.04 0.39 0.05 -0.04 7.69 8.05 1x31B1 SER 244 H -0.30 0.18 0.16 -0.55 8.46 7.96 1x31B1 SER 244 HA -0.24 0.25 0.94 -0.75 4.49 4.68 1x31B1 SER 244 HB2 -0.76 -0.05 0.14 -0.04 3.95 3.24 1x31B1 SER 244 HB3 -0.74 0.05 -0.03 -0.04 3.93 3.18 1x31B1 HIS 245 H -0.11 0.60 0.39 -0.55 8.41 8.75 1x31B1 HIS 245 HA -0.19 0.16 1.16 -0.75 4.63 5.01 1x31B1 HIS 245 HB2 -0.11 -0.16 0.06 -0.04 3.26 3.01 1x31B1 HIS 245 HB3 -0.18 0.36 0.16 -0.04 3.20 3.49 1x31B1 HIS 245 HD2 -0.05 -0.07 -0.12 -0.04 6.97 6.68 1x31B1 HIS 245 HE1 -0.03 0.06 -0.14 -0.04 7.75 7.59 1x31B1 PRO 246 HA -0.05 0.28 0.75 -0.51 4.44 4.91 1x31B1 PRO 246 HB2 -0.11 -0.08 -0.00 -0.04 2.28 2.05 1x31B1 PRO 246 HB3 -0.01 0.05 0.07 -0.04 2.02 2.08 1x31B1 PRO 246 HG2 -0.12 0.02 0.09 -0.04 2.03 1.98 1x31B1 PRO 246 HG3 -0.02 -0.13 0.03 -0.04 2.03 1.86 1x31B1 PRO 246 HD2 -0.36 0.13 0.29 -0.04 3.68 3.71 1x31B1 PRO 246 HD3 -0.17 0.19 0.31 -0.04 3.65 3.94 1x31B1 LEU 247 H -0.02 0.29 0.23 -0.55 8.37 8.31 1x31B1 LEU 247 HA -0.07 0.12 0.78 -0.75 4.35 4.42 1x31B1 LEU 247 HB2 -0.02 -0.00 -0.12 -0.04 1.64 1.45 1x31B1 LEU 247 HB3 -0.01 -0.12 0.01 -0.04 1.64 1.47 1x31B1 LEU 247 HG -0.05 0.12 -0.20 -0.04 1.64 1.46 1x31B1 LEU 247 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 1x31B1 LEU 247 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 1x31B1 GLN 248 H -0.10 0.23 0.13 -0.55 8.47 8.18 1x31B1 GLN 248 HA -0.20 0.30 1.18 -0.75 4.36 4.89 1x31B1 GLN 248 HB2 -0.14 -0.03 0.01 -0.04 2.15 1.94 1x31B1 GLN 248 HB3 -0.18 0.13 0.13 -0.04 2.02 2.06 1x31B1 GLN 248 HG2 -0.05 0.02 -0.20 -0.04 2.40 2.12 1x31B1 GLN 248 HG3 -0.08 -0.13 -0.22 -0.04 2.39 1.92 1x31B1 GLN 248 HE21 -0.12 0.36 -0.12 -0.04 6.97 7.05 1x31B1 GLN 248 HE22 -0.09 -0.05 -0.10 -0.04 7.69 7.40 1x31B1 ALA 249 H -0.69 0.56 0.42 -0.55 8.40 8.15 1x31B1 ALA 249 HA -0.38 0.18 0.87 -0.75 4.34 4.25 1x31B1 ALA 249 HB3 -0.78 -0.00 -0.01 -0.04 1.41 0.57 1x31B1 LEU 250 H -0.45 0.67 0.49 -0.55 8.37 8.53 1x31B1 LEU 250 HA -0.42 0.17 0.88 -0.75 4.35 4.23 1x31B1 LEU 250 HB2 -0.02 0.04 0.18 -0.04 1.64 1.80 1x31B1 LEU 250 HB3 -0.17 -0.03 -0.11 -0.04 1.64 1.29 1x31B1 LEU 250 HG -0.13 0.04 -0.03 -0.04 1.64 1.48 1x31B1 LEU 250 HD13 -0.02 0.00 -0.40 -0.04 0.93 0.48 1x31B1 LEU 250 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 1x31B1 VAL 251 H 0.19 0.50 0.48 -0.55 8.24 8.86 1x31B1 VAL 251 HA 0.11 0.38 1.12 -0.75 4.13 4.98 1x31B1 VAL 251 HB 0.15 0.11 0.18 -0.04 2.12 2.52 1x31B1 VAL 251 HG13 0.43 -0.02 -0.07 -0.04 0.97 1.27 1x31B1 VAL 251 HG23 0.29 -0.02 0.04 -0.04 0.95 1.21 1x31B1 SER 252 H 0.06 0.30 0.34 -0.55 8.46 8.62 1x31B1 SER 252 HA 0.10 0.31 1.02 -0.75 4.49 5.17 1x31B1 SER 252 HB2 0.21 -0.06 0.28 -0.04 3.95 4.33 1x31B1 SER 252 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 1x31B1 GLU 253 H 0.13 0.12 0.21 -0.55 8.60 8.52 1x31B1 GLU 253 HA -0.03 0.11 0.62 -0.75 4.29 4.23 1x31B1 GLU 253 HB2 -0.15 -0.04 0.17 -0.04 2.09 2.02 1x31B1 GLU 253 HB3 -0.03 0.01 0.09 -0.04 1.99 2.01 1x31B1 GLU 253 HG2 -0.88 0.11 -0.27 -0.04 2.34 1.26 1x31B1 GLU 253 HG3 -0.32 0.03 0.01 -0.04 2.34 2.02 1x31B1 LEU 254 H -0.19 0.08 0.10 -0.55 8.37 7.81 1x31B1 LEU 254 HA -0.08 0.08 0.21 -0.75 4.35 3.81 1x31B1 LEU 254 HB2 -0.13 -0.05 0.08 -0.04 1.64 1.49 1x31B1 LEU 254 HB3 -0.07 0.16 -0.03 -0.04 1.64 1.66 1x31B1 LEU 254 HG -0.06 -0.08 0.01 -0.04 1.64 1.48 1x31B1 LEU 254 HD13 -0.02 0.03 -0.00 -0.04 0.93 0.89 1x31B1 LEU 254 HD23 -0.01 0.05 -0.30 -0.04 0.89 0.59 1x31B1 PHE 255 H 0.06 0.57 0.19 -0.55 8.34 8.61 1x31B1 PHE 255 HA 0.01 0.07 0.80 -0.75 4.62 4.74 1x31B1 PHE 255 HB2 -0.02 0.06 0.05 -0.04 3.15 3.21 1x31B1 PHE 255 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 1x31B1 PHE 255 HD2 -0.01 0.00 0.01 -0.04 7.28 7.24 1x31B1 PHE 255 HE2 0.03 -0.12 0.04 -0.04 7.38 7.30 1x31B1 PHE 255 HZ 0.13 0.02 0.08 -0.04 7.32 7.51 1x31B1 GLU 256 H 0.20 0.05 0.12 -0.55 8.60 8.42 1x31B1 GLU 256 HA 0.04 0.09 0.46 -0.75 4.29 4.14 1x31B1 GLU 256 HB2 0.09 -0.04 0.07 -0.04 2.09 2.16 1x31B1 GLU 256 HB3 0.04 0.09 0.03 -0.04 1.99 2.11 1x31B1 GLU 256 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1x31B1 GLU 256 HG3 0.06 -0.05 0.05 -0.04 2.34 2.36 1x31B1 PRO 257 HA 0.04 -0.02 0.35 -0.51 4.44 4.31 1x31B1 PRO 257 HB2 0.01 -0.00 0.07 -0.04 2.28 2.32 1x31B1 PRO 257 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 1x31B1 PRO 257 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 1x31B1 PRO 257 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 1x31B1 PRO 257 HD2 0.02 0.06 0.15 -0.04 3.68 3.87 1x31B1 PRO 257 HD3 0.00 0.11 0.25 -0.04 3.65 3.97 1x31B1 VAL 258 H 0.08 -0.12 0.19 -0.55 8.24 7.85 1x31B1 VAL 258 HA 0.05 0.18 0.74 -0.75 4.13 4.35 1x31B1 VAL 258 HB 0.06 -0.06 0.04 -0.04 2.12 2.12 1x31B1 VAL 258 HG13 0.04 0.07 -0.21 -0.04 0.97 0.82 1x31B1 VAL 258 HG23 0.14 0.01 -0.12 -0.04 0.95 0.94 1x31B1 HIS 259 H 0.15 -0.04 0.10 -0.55 8.41 8.07 1x31B1 HIS 259 HA 0.04 0.19 0.87 -0.75 4.63 4.98 1x31B1 HIS 259 HB2 0.13 -0.00 -0.11 -0.04 3.26 3.24 1x31B1 HIS 259 HB3 0.04 -0.04 0.14 -0.04 3.20 3.30 1x31B1 HIS 259 HD2 -0.02 -0.16 -0.24 -0.04 6.97 6.50 1x31B1 HIS 259 HE1 0.15 -0.06 -0.21 -0.04 7.75 7.59 1x31B1 PRO 260 HA -0.05 0.08 0.53 -0.51 4.44 4.49 1x31B1 PRO 260 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 1x31B1 PRO 260 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1x31B1 PRO 260 HG2 0.01 0.12 0.09 -0.04 2.03 2.21 1x31B1 PRO 260 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1x31B1 PRO 260 HD2 0.18 0.03 0.24 -0.04 3.68 4.09 1x31B1 PRO 260 HD3 0.08 0.19 -0.06 -0.04 3.65 3.83 1x31B1 THR 261 H -0.32 0.02 -0.14 -0.55 8.28 7.29 1x31B1 THR 261 HA -0.09 0.28 0.92 -0.75 4.39 4.75 1x31B1 THR 261 HB 0.03 0.11 -0.10 -0.04 4.32 4.31 1x31B1 THR 261 HG23 0.05 -0.04 -0.24 -0.04 1.22 0.95 1x31B1 VAL 262 H 0.02 0.46 0.15 -0.55 8.24 8.32 1x31B1 VAL 262 HA 0.03 0.25 1.02 -0.75 4.13 4.68 1x31B1 VAL 262 HB 0.06 -0.10 0.24 -0.04 2.12 2.28 1x31B1 VAL 262 HG13 0.10 -0.02 -0.14 -0.04 0.97 0.87 1x31B1 VAL 262 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.86 1x31B1 VAL 263 H 0.28 0.69 0.36 -0.55 8.24 9.02 1x31B1 VAL 263 HA 0.19 0.18 1.14 -0.75 4.13 4.88 1x31B1 VAL 263 HB 0.48 0.01 0.10 -0.04 2.12 2.66 1x31B1 VAL 263 HG13 0.22 -0.01 -0.18 -0.04 0.97 0.95 1x31B1 VAL 263 HG23 0.43 0.00 -0.22 -0.04 0.95 1.12 1x31B1 MET 264 H 0.15 0.79 0.45 -0.55 8.47 9.31 1x31B1 MET 264 HA 0.23 0.31 1.14 -0.75 4.52 5.45 1x31B1 MET 264 HB2 0.18 -0.00 0.12 -0.04 2.15 2.40 1x31B1 MET 264 HB3 0.41 -0.03 0.02 -0.04 2.03 2.39 1x31B1 MET 264 HG2 0.33 0.02 -0.07 -0.04 2.63 2.87 1x31B1 MET 264 HG3 0.18 -0.04 -0.41 -0.04 2.56 2.25 1x31B1 MET 264 HE3 -0.05 -0.00 -0.10 -0.04 2.10 1.91 1x31B1 SER 265 H -0.20 0.61 0.25 -0.55 8.46 8.57 1x31B1 SER 265 HA 0.10 0.15 0.87 -0.75 4.49 4.85 1x31B1 SER 265 HB2 0.11 0.11 -0.12 -0.04 3.95 4.00 1x31B1 SER 265 HB3 -0.08 0.05 0.05 -0.04 3.93 3.91 1x31B1 ASN 266 H 0.10 0.26 0.13 -0.55 8.53 8.48 1x31B1 ASN 266 HA 0.15 0.16 0.55 -0.75 4.76 4.86 1x31B1 ASN 266 HB2 0.09 -0.06 0.15 -0.04 2.88 3.02 1x31B1 ASN 266 HB3 0.09 0.02 0.02 -0.04 2.79 2.88 1x31B1 ASN 266 HD21 0.08 0.50 0.12 -0.04 7.03 7.69 1x31B1 ASN 266 HD22 0.08 -0.16 0.08 -0.04 7.74 7.70 1x31B1 HIS 267 H 0.05 0.08 -0.00 -0.55 8.41 7.99 1x31B1 HIS 267 HA -0.29 0.10 0.36 -0.75 4.63 4.04 1x31B1 HIS 267 HB2 -0.10 -0.11 0.11 -0.04 3.26 3.13 1x31B1 HIS 267 HB3 -0.46 0.07 -0.03 -0.04 3.20 2.74 1x31B1 HIS 267 HD2 -0.79 0.07 -0.14 -0.04 6.97 6.06 1x31B1 HIS 267 HE1 -0.30 -0.01 -0.01 -0.04 7.75 7.38 1x31B1 ILE 268 H -0.34 0.02 -0.37 -0.55 8.25 7.01 1x31B1 ILE 268 HA -0.39 0.26 0.91 -0.75 4.18 4.20 1x31B1 ILE 268 HB -0.15 0.02 0.10 -0.04 1.89 1.82 1x31B1 ILE 268 HG12 -0.37 -0.16 -0.10 -0.04 1.49 0.82 1x31B1 ILE 268 HG13 -0.18 0.05 -0.28 -0.04 1.21 0.75 1x31B1 ILE 268 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.51 1x31B1 ILE 268 HD13 -0.13 0.04 -0.07 -0.04 0.88 0.67 1x31B1 HIS 269 H -0.47 0.15 -0.49 -0.55 8.41 7.06 1x31B1 HIS 269 HA -0.25 0.07 0.39 -0.75 4.63 4.08 1x31B1 HIS 269 HB2 -0.09 0.09 0.04 -0.04 3.26 3.26 1x31B1 HIS 269 HB3 -0.04 -0.17 0.15 -0.04 3.20 3.09 1x31B1 HIS 269 HD2 -0.08 -0.01 -0.15 -0.04 6.97 6.69 1x31B1 HIS 269 HE1 -0.05 -0.08 0.01 -0.04 7.75 7.59 1x31B1 VAL 270 H -0.51 0.37 0.12 -0.55 8.24 7.67 1x31B1 VAL 270 HA -0.20 0.21 0.96 -0.75 4.13 4.35 1x31B1 VAL 270 HB -0.07 -0.11 -0.06 -0.04 2.12 1.84 1x31B1 VAL 270 HG13 0.15 0.01 -0.16 -0.04 0.97 0.92 1x31B1 VAL 270 HG23 -0.06 0.06 -0.42 -0.04 0.95 0.49 1x31B1 TYR 271 H -0.02 0.37 0.22 -0.55 8.29 8.30 1x31B1 TYR 271 HA 0.10 0.31 1.04 -0.75 4.56 5.26 1x31B1 TYR 271 HB2 0.03 -0.05 0.18 -0.04 3.06 3.18 1x31B1 TYR 271 HB3 0.06 -0.01 0.08 -0.04 2.98 3.06 1x31B1 TYR 271 HD2 0.04 0.10 -0.19 -0.04 7.15 7.07 1x31B1 TYR 271 HE2 0.05 -0.07 -0.26 -0.04 6.85 6.54 1x31B1 VAL 272 H 0.21 0.64 0.38 -0.55 8.24 8.92 1x31B1 VAL 272 HA 0.10 0.37 1.06 -0.75 4.13 4.90 1x31B1 VAL 272 HB 0.05 -0.02 -0.21 -0.04 2.12 1.90 1x31B1 VAL 272 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.84 1x31B1 VAL 272 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 1x31B1 SER 273 H 0.08 0.50 0.46 -0.55 8.46 8.96 1x31B1 SER 273 HA 0.05 0.28 0.67 -0.75 4.49 4.74 1x31B1 SER 273 HB2 -0.02 0.07 0.01 -0.04 3.95 3.97 1x31B1 SER 273 HB3 0.05 -0.02 -0.09 -0.04 3.93 3.82 1x31B1 GLN 274 H -0.03 0.38 0.13 -0.55 8.47 8.40 1x31B1 GLN 274 HA 0.03 0.14 0.97 -0.75 4.36 4.74 1x31B1 GLN 274 HB2 0.10 -0.10 -0.01 -0.04 2.15 2.10 1x31B1 GLN 274 HB3 0.04 0.17 0.20 -0.04 2.02 2.38 1x31B1 GLN 274 HG2 0.03 0.16 -0.29 -0.04 2.40 2.26 1x31B1 GLN 274 HG3 0.05 0.02 -0.43 -0.04 2.39 1.99 1x31B1 GLN 274 HE21 0.11 0.22 -0.37 -0.04 6.97 6.89 1x31B1 GLN 274 HE22 0.12 0.41 -0.04 -0.04 7.69 8.13 1x31B1 ALA 275 H 0.03 0.61 0.19 -0.55 8.40 8.69 1x31B1 ALA 275 HA 0.03 0.08 0.37 -0.75 4.34 4.06 1x31B1 ALA 275 HB3 0.04 -0.04 0.10 -0.04 1.41 1.46 1x31B1 HIS 276 H 0.13 0.13 0.14 -0.55 8.41 8.27 1x31B1 HIS 276 HA 0.01 0.18 0.39 -0.75 4.63 4.46 1x31B1 HIS 276 HB2 0.00 0.07 0.11 -0.04 3.26 3.40 1x31B1 HIS 276 HB3 0.01 -0.09 0.09 -0.04 3.20 3.17 1x31B1 HIS 276 HD2 -0.00 0.03 0.01 -0.04 6.97 6.97 1x31B1 HIS 276 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1x31B1 LYS 277 H 0.11 -0.02 -0.22 -0.55 8.42 7.73 1x31B1 LYS 277 HA 0.07 0.10 0.36 -0.75 4.32 4.10 1x31B1 LYS 277 HB2 0.10 -0.03 0.06 -0.04 1.87 1.95 1x31B1 LYS 277 HB3 0.05 -0.08 -0.03 -0.04 1.79 1.69 1x31B1 LYS 277 HG2 0.03 0.01 -0.03 -0.04 1.46 1.44 1x31B1 LYS 277 HG3 0.07 0.04 0.05 -0.04 1.46 1.58 1x31B1 LYS 277 HD2 0.06 0.02 -0.01 -0.04 1.69 1.71 1x31B1 LYS 277 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 1x31B1 LYS 277 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.91 1x31B1 LYS 277 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 1x31B1 GLY 278 H 0.01 0.20 -0.61 -0.55 8.43 7.49 1x31B1 GLY 278 HA2 0.01 0.16 0.21 -0.51 4.01 3.87 1x31B1 GLY 278 HA3 -0.00 0.17 0.91 -0.51 4.01 4.58 1x31B1 GLU 279 H 0.03 -0.05 -0.07 -0.55 8.60 7.96 1x31B1 GLU 279 HA 0.07 0.37 0.70 -0.75 4.29 4.68 1x31B1 GLU 279 HB2 0.06 0.23 -0.04 -0.04 2.09 2.30 1x31B1 GLU 279 HB3 0.03 -0.07 -0.15 -0.04 1.99 1.76 1x31B1 GLU 279 HG2 0.06 -0.03 -0.38 -0.04 2.34 1.95 1x31B1 GLU 279 HG3 0.08 0.05 -0.05 -0.04 2.34 2.38 1x31B1 LEU 280 H 0.04 0.13 0.23 -0.55 8.37 8.22 1x31B1 LEU 280 HA -0.03 0.21 0.81 -0.75 4.35 4.59 1x31B1 LEU 280 HB2 -0.15 -0.11 0.13 -0.04 1.64 1.47 1x31B1 LEU 280 HB3 -0.25 0.05 0.03 -0.04 1.64 1.43 1x31B1 LEU 280 HG -0.18 0.03 0.06 -0.04 1.64 1.51 1x31B1 LEU 280 HD13 -1.00 -0.00 -0.04 -0.04 0.93 -0.14 1x31B1 LEU 280 HD23 -0.33 0.01 -0.09 -0.04 0.89 0.43 1x31B1 VAL 281 H 0.02 0.78 0.47 -0.55 8.24 8.96 1x31B1 VAL 281 HA 0.09 0.21 1.06 -0.75 4.13 4.74 1x31B1 VAL 281 HB 0.05 -0.01 0.19 -0.04 2.12 2.31 1x31B1 VAL 281 HG13 0.13 -0.01 -0.05 -0.04 0.97 1.01 1x31B1 VAL 281 HG23 0.07 -0.00 -0.10 -0.04 0.95 0.88 1x31B1 MET 282 H -0.02 0.71 0.41 -0.55 8.47 9.03 1x31B1 MET 282 HA 0.04 0.39 1.28 -0.75 4.52 5.47 1x31B1 MET 282 HB2 -0.04 -0.06 -0.16 -0.04 2.15 1.84 1x31B1 MET 282 HB3 -0.06 -0.07 0.02 -0.04 2.03 1.89 1x31B1 MET 282 HG2 -0.01 0.00 -0.10 -0.04 2.63 2.49 1x31B1 MET 282 HG3 0.03 0.12 0.09 -0.04 2.56 2.75 1x31B1 MET 282 HE3 -0.04 -0.00 -0.12 -0.04 2.10 1.89 1x31B1 GLY 283 H 0.10 0.58 0.45 -0.55 8.43 9.02 1x31B1 GLY 283 HA2 -0.09 0.15 0.91 -0.51 4.01 4.47 1x31B1 GLY 283 HA3 0.00 -0.02 0.42 -0.51 4.01 3.91 1x31B1 ALA 284 H 0.02 0.31 0.18 -0.55 8.40 8.36 1x31B1 ALA 284 HA 0.50 0.10 0.45 -0.75 4.34 4.64 1x31B1 ALA 284 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1x31B1 GLY 285 H 0.01 0.14 0.12 -0.55 8.43 8.16 1x31B1 GLY 285 HA2 -0.00 0.00 0.39 -0.51 4.01 3.89 1x31B1 GLY 285 HA3 -0.11 0.04 0.33 -0.51 4.01 3.77 1x31B1 ILE 286 H -0.08 -0.02 0.20 -0.55 8.25 7.80 1x31B1 ILE 286 HA -0.09 0.09 0.68 -0.75 4.18 4.09 1x31B1 ILE 286 HB -0.07 -0.02 0.11 -0.04 1.89 1.87 1x31B1 ILE 286 HG12 -0.18 0.26 -0.10 -0.04 1.49 1.43 1x31B1 ILE 286 HG13 -0.07 0.08 0.04 -0.04 1.21 1.22 1x31B1 ILE 286 HG23 -0.16 -0.04 -0.09 -0.04 0.93 0.60 1x31B1 ILE 286 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 1x31B1 ASP 287 H -0.16 0.61 0.27 -0.55 8.40 8.57 1x31B1 ASP 287 HA -0.18 -0.00 0.63 -0.75 4.63 4.32 1x31B1 ASP 287 HB2 -0.32 0.15 0.24 -0.04 2.71 2.74 1x31B1 ASP 287 HB3 -0.86 -0.05 0.09 -0.04 2.70 1.83 1x31B1 SER 288 H -0.12 0.09 0.18 -0.55 8.46 8.07 1x31B1 SER 288 HA -0.28 0.09 0.31 -0.75 4.49 3.85 1x31B1 SER 288 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 1x31B1 SER 288 HB3 -0.06 0.03 0.12 -0.04 3.93 3.97 1x31B1 TYR 289 H -0.35 -0.04 -0.17 -0.55 8.29 7.18 1x31B1 TYR 289 HA 0.11 0.13 0.68 -0.75 4.56 4.73 1x31B1 TYR 289 HB2 0.05 0.05 0.11 -0.04 3.06 3.23 1x31B1 TYR 289 HB3 0.05 -0.02 0.07 -0.04 2.98 3.03 1x31B1 TYR 289 HD2 0.04 0.14 -0.16 -0.04 7.15 7.13 1x31B1 TYR 289 HE2 0.04 -0.04 0.00 -0.04 6.85 6.81 1x31B1 ASN 290 H 0.17 0.07 0.18 -0.55 8.53 8.40 1x31B1 ASN 290 HA -0.28 0.30 0.69 -0.75 4.76 4.72 1x31B1 ASN 290 HB2 0.04 -0.05 0.19 -0.04 2.88 3.02 1x31B1 ASN 290 HB3 -0.06 -0.01 0.09 -0.04 2.79 2.76 1x31B1 ASN 290 HD21 -0.06 0.02 0.06 -0.04 7.03 7.01 1x31B1 ASN 290 HD22 -0.02 -0.00 0.07 -0.04 7.74 7.74 1x31B1 GLY 291 H -0.25 0.59 0.33 -0.55 8.43 8.56 1x31B1 GLY 291 HA2 0.11 0.06 0.67 -0.51 4.01 4.34 1x31B1 GLY 291 HA3 0.08 0.04 0.30 -0.51 4.01 3.92 1x31B1 TYR 292 H 0.21 0.20 0.13 -0.55 8.29 8.28 1x31B1 TYR 292 HA -0.05 0.17 0.80 -0.75 4.56 4.72 1x31B1 TYR 292 HB2 -0.01 0.04 0.03 -0.04 3.06 3.08 1x31B1 TYR 292 HB3 -0.04 0.02 0.13 -0.04 2.98 3.05 1x31B1 TYR 292 HD2 -0.22 -0.02 -0.07 -0.04 7.15 6.79 1x31B1 TYR 292 HE2 -0.20 0.04 -0.03 -0.04 6.85 6.62 1x31B1 GLY 293 H 0.11 0.07 -0.05 -0.55 8.43 8.02 1x31B1 GLY 293 HA2 0.11 0.16 0.43 -0.51 4.01 4.21 1x31B1 GLY 293 HA3 0.11 0.04 0.28 -0.51 4.01 3.92 1x31B1 GLN 294 H 0.07 0.05 -0.44 -0.55 8.47 7.61 1x31B1 GLN 294 HA 0.07 0.08 -0.00 -0.75 4.36 3.76 1x31B1 GLN 294 HB2 0.12 0.19 0.08 -0.04 2.15 2.50 1x31B1 GLN 294 HB3 0.13 0.16 -0.01 -0.04 2.02 2.26 1x31B1 GLN 294 HG2 0.09 -0.10 -0.30 -0.04 2.40 2.05 1x31B1 GLN 294 HG3 0.11 0.11 -0.41 -0.04 2.39 2.16 1x31B1 GLN 294 HE21 0.09 -0.00 0.00 -0.04 6.97 7.02 1x31B1 GLN 294 HE22 0.12 0.05 -0.05 -0.04 7.69 7.76 1x31B1 ARG 295 H 0.08 0.13 -0.22 -0.55 8.46 7.90 1x31B1 ARG 295 HA 0.08 0.13 0.45 -0.75 4.34 4.24 1x31B1 ARG 295 HB2 0.09 0.00 0.03 -0.04 1.90 1.98 1x31B1 ARG 295 HB3 0.10 0.20 -0.30 -0.04 1.80 1.76 1x31B1 ARG 295 HG2 0.10 -0.18 -0.26 -0.04 1.67 1.28 1x31B1 ARG 295 HG3 0.10 -0.04 -0.36 -0.04 1.67 1.32 1x31B1 ARG 295 HD2 0.08 0.01 -0.09 -0.04 3.22 3.18 1x31B1 ARG 295 HD3 0.08 0.13 -0.09 -0.04 3.22 3.30 1x31B1 GLY 296 H 0.06 0.34 0.09 -0.55 8.43 8.37 1x31B1 GLY 296 HA2 0.14 0.11 0.57 -0.51 4.01 4.33 1x31B1 GLY 296 HA3 0.02 0.03 0.25 -0.51 4.01 3.81 1x31B1 ALA 297 H 0.06 0.10 0.13 -0.55 8.40 8.15 1x31B1 ALA 297 HA 0.07 0.13 0.48 -0.75 4.34 4.27 1x31B1 ALA 297 HB3 -0.06 0.01 0.12 -0.04 1.41 1.43 1x31B1 PHE 298 H 0.18 0.19 0.20 -0.55 8.34 8.36 1x31B1 PHE 298 HA -0.05 0.18 0.49 -0.75 4.62 4.48 1x31B1 PHE 298 HB2 0.01 0.08 0.14 -0.04 3.15 3.34 1x31B1 PHE 298 HB3 0.03 0.01 0.08 -0.04 3.06 3.14 1x31B1 PHE 298 HD2 0.01 0.02 -0.03 -0.04 7.28 7.24 1x31B1 PHE 298 HE2 0.02 0.05 -0.03 -0.04 7.38 7.37 1x31B1 PHE 298 HZ 0.02 0.07 -0.05 -0.04 7.32 7.33 1x31B1 HIS 299 H 0.01 0.10 -0.11 -0.55 8.41 7.87 1x31B1 HIS 299 HA -0.08 0.09 0.38 -0.75 4.63 4.26 1x31B1 HIS 299 HB2 -0.01 0.07 0.07 -0.04 3.26 3.35 1x31B1 HIS 299 HB3 0.03 0.03 0.09 -0.04 3.20 3.32 1x31B1 HIS 299 HD2 0.05 -0.01 0.03 -0.04 6.97 7.00 1x31B1 HIS 299 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 1x31B1 VAL 300 H -0.49 0.20 -0.54 -0.55 8.24 6.85 1x31B1 VAL 300 HA -0.10 0.08 0.38 -0.75 4.13 3.73 1x31B1 VAL 300 HB -0.22 0.13 0.01 -0.04 2.12 2.00 1x31B1 VAL 300 HG13 -0.13 0.02 -0.16 -0.04 0.97 0.66 1x31B1 VAL 300 HG23 -0.28 -0.03 -0.04 -0.04 0.95 0.56 1x31B1 ILE 301 H -0.37 0.28 -0.20 -0.55 8.25 7.40 1x31B1 ILE 301 HA -0.20 0.11 0.48 -0.75 4.18 3.81 1x31B1 ILE 301 HB -0.91 0.11 0.14 -0.04 1.89 1.18 1x31B1 ILE 301 HG12 -0.17 0.04 -0.10 -0.04 1.49 1.22 1x31B1 ILE 301 HG13 -0.21 -0.08 -0.07 -0.04 1.21 0.81 1x31B1 ILE 301 HG23 -0.23 0.00 -0.16 -0.04 0.93 0.51 1x31B1 ILE 301 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 1x31B1 GLU 302 H -0.45 0.33 -0.08 -0.55 8.60 7.85 1x31B1 GLU 302 HA -0.16 0.08 0.41 -0.75 4.29 3.85 1x31B1 GLU 302 HB2 -0.07 0.03 0.12 -0.04 2.09 2.13 1x31B1 GLU 302 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1x31B1 GLU 302 HG2 0.00 0.04 0.00 -0.04 2.34 2.34 1x31B1 GLU 302 HG3 -0.57 0.07 -0.03 -0.04 2.34 1.77 1x31B1 GLU 303 H -0.08 0.43 -0.28 -0.55 8.60 8.12 1x31B1 GLU 303 HA -0.01 0.02 0.45 -0.75 4.29 3.99 1x31B1 GLU 303 HB2 -0.02 0.12 0.14 -0.04 2.09 2.28 1x31B1 GLU 303 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1x31B1 GLU 303 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1x31B1 GLU 303 HG3 0.03 0.09 0.10 -0.04 2.34 2.52 1x31B1 GLN 304 H -0.07 0.30 -0.20 -0.55 8.47 7.95 1x31B1 GLN 304 HA -0.01 0.20 0.59 -0.75 4.36 4.38 1x31B1 GLN 304 HB2 -0.02 0.01 0.16 -0.04 2.15 2.26 1x31B1 GLN 304 HB3 -0.03 -0.01 0.17 -0.04 2.02 2.11 1x31B1 GLN 304 HG2 -0.10 0.04 0.21 -0.04 2.40 2.51 1x31B1 GLN 304 HG3 -0.06 -0.00 -0.15 -0.04 2.39 2.14 1x31B1 GLN 304 HE21 -0.10 -0.05 -0.25 -0.04 6.97 6.52 1x31B1 GLN 304 HE22 -0.12 0.04 -0.25 -0.04 7.69 7.31 1x31B1 MET 305 H -0.06 0.38 -0.33 -0.55 8.47 7.92 1x31B1 MET 305 HA 0.01 0.04 0.42 -0.75 4.52 4.23 1x31B1 MET 305 HB2 -0.03 0.12 0.18 -0.04 2.15 2.38 1x31B1 MET 305 HB3 0.01 -0.01 -0.03 -0.04 2.03 1.96 1x31B1 MET 305 HG2 -0.07 0.19 0.00 -0.04 2.63 2.71 1x31B1 MET 305 HG3 -0.02 -0.08 -0.06 -0.04 2.56 2.36 1x31B1 MET 305 HE3 -0.02 -0.00 -0.14 -0.04 2.10 1.89 1x31B1 ALA 306 H -0.01 0.45 -0.12 -0.55 8.40 8.18 1x31B1 ALA 306 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1x31B1 ALA 306 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1x31B1 ALA 307 H -0.00 0.40 -0.21 -0.55 8.40 8.04 1x31B1 ALA 307 HA -0.02 -0.03 0.42 -0.75 4.34 3.96 1x31B1 ALA 307 HB3 -0.04 0.00 0.09 -0.04 1.41 1.43 1x31B1 ALA 308 H 0.04 0.56 -0.23 -0.55 8.40 8.22 1x31B1 ALA 308 HA 0.20 -0.02 0.40 -0.75 4.34 4.17 1x31B1 ALA 308 HB3 0.16 0.01 0.05 -0.04 1.41 1.60 1x31B1 VAL 309 H 0.06 0.57 -0.19 -0.55 8.24 8.13 1x31B1 VAL 309 HA 0.08 0.15 0.34 -0.75 4.13 3.94 1x31B1 VAL 309 HB 0.02 0.05 0.06 -0.04 2.12 2.22 1x31B1 VAL 309 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1x31B1 VAL 309 HG23 0.05 0.04 -0.07 -0.04 0.95 0.94 1x31B1 GLU 310 H -0.01 0.37 -0.27 -0.55 8.60 8.15 1x31B1 GLU 310 HA -0.05 0.03 0.38 -0.75 4.29 3.90 1x31B1 GLU 310 HB2 -0.04 0.09 0.16 -0.04 2.09 2.27 1x31B1 GLU 310 HB3 -0.05 -0.10 -0.02 -0.04 1.99 1.78 1x31B1 GLU 310 HG2 -0.02 0.17 0.08 -0.04 2.34 2.53 1x31B1 GLU 310 HG3 -0.03 -0.10 0.00 -0.04 2.34 2.18 1x31B1 LEU 311 H -0.09 0.50 -0.17 -0.55 8.37 8.06 1x31B1 LEU 311 HA -0.25 0.03 0.50 -0.75 4.35 3.87 1x31B1 LEU 311 HB2 -0.17 0.05 0.09 -0.04 1.64 1.57 1x31B1 LEU 311 HB3 -0.37 0.07 0.03 -0.04 1.64 1.33 1x31B1 LEU 311 HG -0.94 -0.03 -0.08 -0.04 1.64 0.55 1x31B1 LEU 311 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.76 1x31B1 LEU 311 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.57 1x31B1 PHE 312 H -0.07 0.50 -0.37 -0.55 8.34 7.85 1x31B1 PHE 312 HA -0.34 0.31 0.90 -0.75 4.62 4.74 1x31B1 PHE 312 HB2 -0.63 0.13 0.17 -0.04 3.15 2.77 1x31B1 PHE 312 HB3 -1.44 -0.13 0.03 -0.04 3.06 1.47 1x31B1 PHE 312 HD2 -0.32 0.08 -0.14 -0.04 7.28 6.86 1x31B1 PHE 312 HE2 -0.15 -0.03 -0.15 -0.04 7.38 7.01 1x31B1 PHE 312 HZ -0.06 -0.04 -0.11 -0.04 7.32 7.06 1x31B1 PRO 313 HA -0.04 0.17 0.46 -0.51 4.44 4.52 1x31B1 PRO 313 HB2 -0.07 -0.01 0.03 -0.04 2.28 2.19 1x31B1 PRO 313 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.99 1x31B1 PRO 313 HG2 -0.08 -0.04 0.04 -0.04 2.03 1.91 1x31B1 PRO 313 HG3 -0.08 0.13 0.05 -0.04 2.03 2.09 1x31B1 PRO 313 HD2 -0.13 0.21 0.14 -0.04 3.68 3.86 1x31B1 PRO 313 HD3 -0.16 0.21 -0.38 -0.04 3.65 3.28 1x31B1 ILE 314 H -0.14 0.19 -0.34 -0.55 8.25 7.41 1x31B1 ILE 314 HA -0.04 0.07 0.40 -0.75 4.18 3.86 1x31B1 ILE 314 HB -0.08 0.03 0.06 -0.04 1.89 1.86 1x31B1 ILE 314 HG12 -0.02 -0.01 0.00 -0.04 1.49 1.43 1x31B1 ILE 314 HG13 -0.03 -0.02 0.07 -0.04 1.21 1.18 1x31B1 ILE 314 HG23 -0.19 0.01 -0.15 -0.04 0.93 0.57 1x31B1 ILE 314 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.81 1x31B1 PHE 315 H -0.07 0.58 -0.34 -0.55 8.34 7.96 1x31B1 PHE 315 HA -0.18 0.06 0.46 -0.75 4.62 4.21 1x31B1 PHE 315 HB2 -0.02 0.24 -0.04 -0.04 3.15 3.30 1x31B1 PHE 315 HB3 -0.09 -0.08 -0.01 -0.04 3.06 2.85 1x31B1 PHE 315 HD2 -0.18 0.02 -0.23 -0.04 7.28 6.85 1x31B1 PHE 315 HE2 -0.68 -0.01 -0.14 -0.04 7.38 6.51 1x31B1 PHE 315 HZ -0.78 -0.01 -0.13 -0.04 7.32 6.35 1x31B1 ALA 316 H 0.03 0.43 -0.37 -0.55 8.40 7.94 1x31B1 ALA 316 HA 0.02 -0.01 0.33 -0.75 4.34 3.92 1x31B1 ALA 316 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1x31B1 ARG 317 H -0.06 0.15 -0.29 -0.55 8.46 7.70 1x31B1 ARG 317 HA -0.19 0.31 1.09 -0.75 4.34 4.80 1x31B1 ARG 317 HB2 -0.05 -0.01 0.06 -0.04 1.90 1.86 1x31B1 ARG 317 HB3 -0.06 -0.04 0.16 -0.04 1.80 1.82 1x31B1 ARG 317 HG2 -0.03 0.11 -0.18 -0.04 1.67 1.53 1x31B1 ARG 317 HG3 -0.02 -0.04 -0.15 -0.04 1.67 1.42 1x31B1 ARG 317 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1x31B1 ARG 317 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.21 1x31B1 ALA 318 H -0.15 0.62 -0.29 -0.55 8.40 8.02 1x31B1 ALA 318 HA -0.20 0.03 0.56 -0.75 4.34 3.98 1x31B1 ALA 318 HB3 -0.23 -0.00 0.06 -0.04 1.41 1.20 1x31B1 HIS 319 H 0.34 0.07 0.15 -0.55 8.41 8.42 1x31B1 HIS 319 HA 0.08 0.27 1.01 -0.75 4.63 5.23 1x31B1 HIS 319 HB2 0.10 -0.09 0.00 -0.04 3.26 3.23 1x31B1 HIS 319 HB3 0.07 0.07 -0.00 -0.04 3.20 3.30 1x31B1 HIS 319 HD2 0.06 -0.03 -0.04 -0.04 6.97 6.92 1x31B1 HIS 319 HE1 0.13 -0.02 0.01 -0.04 7.75 7.83 1x31B1 VAL 320 H 0.14 0.16 0.11 -0.55 8.24 8.10 1x31B1 VAL 320 HA 0.09 0.11 0.52 -0.75 4.13 4.09 1x31B1 VAL 320 HB 0.13 -0.01 0.11 -0.04 2.12 2.31 1x31B1 VAL 320 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.86 1x31B1 VAL 320 HG23 0.08 0.01 -0.05 -0.04 0.95 0.95 1x31B1 LEU 321 H 0.11 0.75 0.51 -0.55 8.37 9.20 1x31B1 LEU 321 HA 0.08 0.14 0.84 -0.75 4.35 4.65 1x31B1 LEU 321 HB2 0.07 -0.08 -0.22 -0.04 1.64 1.37 1x31B1 LEU 321 HB3 0.10 0.14 -0.12 -0.04 1.64 1.72 1x31B1 LEU 321 HG 0.07 -0.01 -0.27 -0.04 1.64 1.39 1x31B1 LEU 321 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1x31B1 LEU 321 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.79 1x31B1 ARG 322 H 0.16 0.32 0.30 -0.55 8.46 8.68 1x31B1 ARG 322 HA 0.15 0.09 0.69 -0.75 4.34 4.51 1x31B1 ARG 322 HB2 0.13 0.11 -0.22 -0.04 1.90 1.88 1x31B1 ARG 322 HB3 0.24 -0.05 0.00 -0.04 1.80 1.95 1x31B1 ARG 322 HG2 0.38 0.05 -0.19 -0.04 1.67 1.87 1x31B1 ARG 322 HG3 0.17 0.01 0.11 -0.04 1.67 1.92 1x31B1 ARG 322 HD2 0.07 0.00 -0.02 -0.04 3.22 3.23 1x31B1 ARG 322 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.15 1x31B1 THR 323 H 0.20 0.22 0.25 -0.55 8.28 8.41 1x31B1 THR 323 HA 0.01 0.26 1.20 -0.75 4.39 5.10 1x31B1 THR 323 HB 0.00 0.06 0.18 -0.04 4.32 4.51 1x31B1 THR 323 HG23 0.15 -0.01 -0.10 -0.04 1.22 1.21 1x31B1 TRP 324 H -0.33 0.61 0.45 -0.55 7.97 8.15 1x31B1 TRP 324 HA 0.06 0.11 0.64 -0.75 4.62 4.67 1x31B1 TRP 324 HB2 0.06 -0.00 0.24 -0.04 3.23 3.49 1x31B1 TRP 324 HB3 0.06 0.07 -0.20 -0.04 3.23 3.12 1x31B1 TRP 324 HD1 0.04 0.07 -0.14 -0.04 7.22 7.14 1x31B1 TRP 324 HE1 0.03 0.33 0.06 -0.04 10.20 10.58 1x31B1 TRP 324 HE3 0.06 -0.06 -0.45 -0.04 7.59 7.10 1x31B1 TRP 324 HZ2 0.05 0.09 -0.21 -0.04 7.44 7.33 1x31B1 TRP 324 HZ3 0.04 -0.01 -0.16 -0.04 7.13 6.97 1x31B1 TRP 324 HH2 0.04 0.01 -0.18 -0.04 7.19 7.02 1x31B1 GLY 325 H 0.39 0.35 0.32 -0.55 8.43 8.94 1x31B1 GLY 325 HA2 -0.01 0.24 0.86 -0.51 4.01 4.59 1x31B1 GLY 325 HA3 0.07 -0.10 0.09 -0.51 4.01 3.57 1x31B1 GLY 326 H 0.06 0.34 0.30 -0.55 8.43 8.58 1x31B1 GLY 326 HA2 0.11 0.21 0.74 -0.51 4.01 4.56 1x31B1 GLY 326 HA3 0.09 -0.03 0.30 -0.51 4.01 3.87 1x31B1 ILE 327 H 0.02 0.10 0.10 -0.55 8.25 7.92 1x31B1 ILE 327 HA -0.07 0.37 0.98 -0.75 4.18 4.70 1x31B1 ILE 327 HB -0.03 -0.17 0.23 -0.04 1.89 1.88 1x31B1 ILE 327 HG12 -0.03 0.02 -0.16 -0.04 1.49 1.28 1x31B1 ILE 327 HG13 0.04 -0.10 -0.37 -0.04 1.21 0.74 1x31B1 ILE 327 HG23 -0.32 0.06 -0.04 -0.04 0.93 0.59 1x31B1 ILE 327 HD13 0.11 0.05 -0.02 -0.04 0.88 0.99 1x31B1 VAL 328 H -0.04 0.76 0.23 -0.55 8.24 8.64 1x31B1 VAL 328 HA 0.01 0.04 0.97 -0.75 4.13 4.40 1x31B1 VAL 328 HB 0.05 -0.10 -0.29 -0.04 2.12 1.74 1x31B1 VAL 328 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 1x31B1 VAL 328 HG23 0.03 0.06 -0.06 -0.04 0.95 0.94 1x31B1 ASP 329 H 0.03 0.06 0.14 -0.55 8.40 8.08 1x31B1 ASP 329 HA -0.03 0.38 0.74 -0.75 4.63 4.97 1x31B1 ASP 329 HB2 0.03 0.02 -0.04 -0.04 2.71 2.69 1x31B1 ASP 329 HB3 -0.00 0.14 -0.12 -0.04 2.70 2.67 1x31B1 THR 330 H 0.06 0.73 0.35 -0.55 8.28 8.87 1x31B1 THR 330 HA 0.08 0.11 0.90 -0.75 4.39 4.72 1x31B1 THR 330 HB 0.10 0.07 0.02 -0.04 4.32 4.47 1x31B1 THR 330 HG23 0.09 -0.01 -0.19 -0.04 1.22 1.06 1x31B1 THR 331 H 0.08 0.13 0.16 -0.55 8.28 8.10 1x31B1 THR 331 HA 0.00 0.40 0.98 -0.75 4.39 5.02 1x31B1 THR 331 HB 0.18 -0.03 0.17 -0.04 4.32 4.60 1x31B1 THR 331 HG23 0.07 0.05 -0.06 -0.04 1.22 1.24 1x31B1 MET 332 H 0.02 0.29 0.18 -0.55 8.47 8.41 1x31B1 MET 332 HA 0.12 0.11 0.38 -0.75 4.52 4.38 1x31B1 MET 332 HB2 0.20 -0.01 0.10 -0.04 2.15 2.40 1x31B1 MET 332 HB3 0.13 0.04 0.04 -0.04 2.03 2.20 1x31B1 MET 332 HG2 -0.04 0.01 0.06 -0.04 2.63 2.62 1x31B1 MET 332 HG3 -0.01 0.05 0.04 -0.04 2.56 2.60 1x31B1 MET 332 HE3 0.06 -0.01 -0.11 -0.04 2.10 1.99 1x31B1 ASP 333 H 0.20 0.07 -0.24 -0.55 8.40 7.88 1x31B1 ASP 333 HA -0.09 0.26 0.90 -0.75 4.63 4.94 1x31B1 ASP 333 HB2 -0.01 -0.04 -0.35 -0.04 2.71 2.27 1x31B1 ASP 333 HB3 0.06 0.05 -0.15 -0.04 2.70 2.63 1x31B1 ALA 334 H 0.06 0.30 -0.34 -0.55 8.40 7.88 1x31B1 ALA 334 HA 0.08 -0.02 0.25 -0.75 4.34 3.89 1x31B1 ALA 334 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 1x31B1 SER 335 H 0.07 -0.04 -0.27 -0.55 8.46 7.68 1x31B1 SER 335 HA -0.04 0.18 0.87 -0.75 4.49 4.74 1x31B1 SER 335 HB2 0.11 -0.16 -0.01 -0.04 3.95 3.85 1x31B1 SER 335 HB3 0.26 0.12 -0.02 -0.04 3.93 4.25 1x31B1 PRO 336 HA -0.37 0.06 0.20 -0.51 4.44 3.82 1x31B1 PRO 336 HB2 -1.53 0.04 -0.10 -0.04 2.28 0.65 1x31B1 PRO 336 HB3 -2.26 -0.12 -0.14 -0.04 2.02 -0.54 1x31B1 PRO 336 HG2 -1.62 0.07 -0.10 -0.04 2.03 0.35 1x31B1 PRO 336 HG3 -2.48 0.01 -0.04 -0.04 2.03 -0.52 1x31B1 PRO 336 HD2 -0.75 0.09 0.14 -0.04 3.68 3.11 1x31B1 PRO 336 HD3 -0.72 0.12 0.10 -0.04 3.65 3.11 1x31B1 ILE 337 H -0.20 0.75 0.24 -0.55 8.25 8.49 1x31B1 ILE 337 HA 0.06 0.38 0.78 -0.75 4.18 4.65 1x31B1 ILE 337 HB 0.08 -0.19 -0.04 -0.04 1.89 1.70 1x31B1 ILE 337 HG12 0.28 0.13 -0.20 -0.04 1.49 1.67 1x31B1 ILE 337 HG13 0.12 -0.01 -0.43 -0.04 1.21 0.84 1x31B1 ILE 337 HG23 0.13 0.01 -0.19 -0.04 0.93 0.83 1x31B1 ILE 337 HD13 0.10 -0.03 -0.16 -0.04 0.88 0.75 1x31B1 ILE 338 H 0.06 0.68 0.06 -0.55 8.25 8.50 1x31B1 ILE 338 HA 0.11 0.23 1.05 -0.75 4.18 4.81 1x31B1 ILE 338 HB 0.07 0.02 0.19 -0.04 1.89 2.13 1x31B1 ILE 338 HG12 0.17 -0.05 -0.19 -0.04 1.49 1.38 1x31B1 ILE 338 HG13 -0.19 -0.04 -0.36 -0.04 1.21 0.57 1x31B1 ILE 338 HG23 0.11 -0.02 -0.05 -0.04 0.93 0.94 1x31B1 ILE 338 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.70 1x31B1 SER 339 H 0.10 0.50 0.21 -0.55 8.46 8.71 1x31B1 SER 339 HA 0.08 0.12 0.51 -0.75 4.49 4.45 1x31B1 SER 339 HB2 0.04 -0.09 0.27 -0.04 3.95 4.13 1x31B1 SER 339 HB3 0.06 0.17 -0.25 -0.04 3.93 3.87 1x31B1 LYS 340 H 0.06 0.09 0.18 -0.55 8.42 8.20 1x31B1 LYS 340 HA 0.08 0.15 0.63 -0.75 4.32 4.42 1x31B1 LYS 340 HB2 0.00 -0.06 0.06 -0.04 1.87 1.83 1x31B1 LYS 340 HB3 -0.03 0.12 0.13 -0.04 1.79 1.98 1x31B1 LYS 340 HG2 0.31 0.07 -0.10 -0.04 1.46 1.70 1x31B1 LYS 340 HG3 0.13 -0.15 -0.01 -0.04 1.46 1.39 1x31B1 LYS 340 HD2 0.08 0.04 -0.09 -0.04 1.69 1.67 1x31B1 LYS 340 HD3 0.04 -0.09 0.03 -0.04 1.68 1.62 1x31B1 LYS 340 HE2 0.02 -0.05 0.04 -0.04 2.99 2.95 1x31B1 LYS 340 HE3 0.12 0.04 0.03 -0.04 2.99 3.14 1x31B1 THR 341 H -0.26 0.43 0.33 -0.55 8.28 8.22 1x31B1 THR 341 HA -0.27 0.14 0.92 -0.75 4.39 4.42 1x31B1 THR 341 HB -1.24 -0.02 0.09 -0.04 4.32 3.10 1x31B1 THR 341 HG23 -0.49 0.01 -0.24 -0.04 1.22 0.45 1x31B1 PRO 342 HA -0.10 0.06 0.41 -0.51 4.44 4.31 1x31B1 PRO 342 HB2 -0.05 0.08 0.03 -0.04 2.28 2.30 1x31B1 PRO 342 HB3 -0.04 0.02 0.14 -0.04 2.02 2.11 1x31B1 PRO 342 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 1x31B1 PRO 342 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 1x31B1 PRO 342 HD2 -0.38 0.10 0.17 -0.04 3.68 3.53 1x31B1 PRO 342 HD3 -0.19 0.10 0.20 -0.04 3.65 3.71 1x31B1 ILE 343 H -0.31 -0.05 -0.65 -0.55 8.25 6.69 1x31B1 ILE 343 HA -0.11 0.25 0.86 -0.75 4.18 4.42 1x31B1 ILE 343 HB -0.26 -0.10 0.01 -0.04 1.89 1.51 1x31B1 ILE 343 HG12 -0.14 -0.15 -0.18 -0.04 1.49 0.98 1x31B1 ILE 343 HG13 -0.05 0.07 -0.14 -0.04 1.21 1.05 1x31B1 ILE 343 HG23 -0.11 0.04 -0.17 -0.04 0.93 0.65 1x31B1 ILE 343 HD13 -0.03 0.04 -0.12 -0.04 0.88 0.73 1x31B1 GLN 344 H -0.10 0.56 0.42 -0.55 8.47 8.80 1x31B1 GLN 344 HA -0.14 0.06 0.56 -0.75 4.36 4.08 1x31B1 GLN 344 HB2 -0.06 0.02 0.16 -0.04 2.15 2.23 1x31B1 GLN 344 HB3 -0.06 -0.08 0.20 -0.04 2.02 2.03 1x31B1 GLN 344 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.32 1x31B1 GLN 344 HG3 -0.06 0.07 -0.13 -0.04 2.39 2.23 1x31B1 GLN 344 HE21 -0.00 0.05 0.08 -0.04 6.97 7.06 1x31B1 GLN 344 HE22 -0.01 0.03 0.06 -0.04 7.69 7.73 1x31B1 ASN 345 H -0.22 0.15 0.26 -0.55 8.53 8.17 1x31B1 ASN 345 HA -0.26 0.04 0.41 -0.75 4.76 4.19 1x31B1 ASN 345 HB2 -0.07 0.15 -0.01 -0.04 2.88 2.90 1x31B1 ASN 345 HB3 -0.04 0.06 0.42 -0.04 2.79 3.20 1x31B1 ASN 345 HD21 0.02 -0.13 0.08 -0.04 7.03 6.95 1x31B1 ASN 345 HD22 0.02 0.83 0.32 -0.04 7.74 8.87 1x31B1 LEU 346 H -0.47 0.38 -0.28 -0.55 8.37 7.46 1x31B1 LEU 346 HA -0.24 0.24 1.03 -0.75 4.35 4.63 1x31B1 LEU 346 HB2 -0.21 -0.01 -0.09 -0.04 1.64 1.29 1x31B1 LEU 346 HB3 -0.33 0.03 0.07 -0.04 1.64 1.37 1x31B1 LEU 346 HG -0.23 -0.03 -0.27 -0.04 1.64 1.07 1x31B1 LEU 346 HD13 -0.13 0.03 -0.03 -0.04 0.93 0.76 1x31B1 LEU 346 HD23 -0.19 -0.03 -0.11 -0.04 0.89 0.52 1x31B1 TYR 347 H -0.04 0.65 0.37 -0.55 8.29 8.73 1x31B1 TYR 347 HA -0.06 0.21 0.99 -0.75 4.56 4.94 1x31B1 TYR 347 HB2 0.01 -0.08 -0.00 -0.04 3.06 2.94 1x31B1 TYR 347 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 1x31B1 TYR 347 HD2 -0.01 -0.01 -0.22 -0.04 7.15 6.86 1x31B1 TYR 347 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 1x31B1 VAL 348 H 0.12 0.70 0.29 -0.55 8.24 8.80 1x31B1 VAL 348 HA 0.14 0.10 1.07 -0.75 4.13 4.69 1x31B1 VAL 348 HB 0.17 0.04 -0.23 -0.04 2.12 2.07 1x31B1 VAL 348 HG13 0.11 0.03 -0.12 -0.04 0.97 0.94 1x31B1 VAL 348 HG23 0.21 -0.03 -0.16 -0.04 0.95 0.92 1x31B1 ASN 349 H 0.15 0.69 0.34 -0.55 8.53 9.18 1x31B1 ASN 349 HA 0.19 0.42 1.14 -0.75 4.76 5.76 1x31B1 ASN 349 HB2 0.17 0.05 -0.03 -0.04 2.88 3.04 1x31B1 ASN 349 HB3 0.17 -0.01 0.19 -0.04 2.79 3.10 1x31B1 ASN 349 HD21 0.68 -0.08 -0.12 -0.04 7.03 7.46 1x31B1 ASN 349 HD22 0.24 -0.11 -0.04 -0.04 7.74 7.80 1x31B1 CYS 350 H 0.17 0.84 0.36 -0.55 8.50 9.33 1x31B1 CYS 350 HA 0.27 -0.07 0.48 -0.75 4.58 4.51 1x31B1 CYS 350 HB2 0.11 -0.14 0.18 -0.04 2.97 3.07 1x31B1 CYS 350 HB3 0.14 0.11 -0.11 -0.04 2.97 3.07 1x31B1 GLY 351 H 0.11 0.13 0.11 -0.55 8.43 8.23 1x31B1 GLY 351 HA2 0.06 0.14 0.18 -0.51 4.01 3.88 1x31B1 GLY 351 HA3 0.01 0.19 0.34 -0.51 4.01 4.04 1x31B1 TRP 352 H 0.35 -0.01 -0.37 -0.55 7.97 7.38 1x31B1 TRP 352 HA 0.05 0.20 0.32 -0.75 4.62 4.43 1x31B1 TRP 352 HB2 0.05 -0.09 -0.07 -0.04 3.23 3.09 1x31B1 TRP 352 HB3 0.12 -0.08 -0.15 -0.04 3.23 3.08 1x31B1 TRP 352 HD1 0.11 -0.12 -0.18 -0.04 7.22 6.99 1x31B1 TRP 352 HE1 0.01 0.06 -0.09 -0.04 10.20 10.13 1x31B1 TRP 352 HE3 0.10 0.01 -0.18 -0.04 7.59 7.48 1x31B1 TRP 352 HZ2 -0.30 0.04 -0.09 -0.04 7.44 7.05 1x31B1 TRP 352 HZ3 -0.62 0.04 -0.05 -0.04 7.13 6.47 1x31B1 TRP 352 HH2 -0.53 0.04 -0.11 -0.04 7.19 6.54 1x31B1 GLY 353 H 0.18 0.15 -0.31 -0.55 8.43 7.90 1x31B1 GLY 353 HA2 0.11 -0.03 -0.08 -0.51 4.01 3.50 1x31B1 GLY 353 HA3 0.12 0.04 0.12 -0.51 4.01 3.77 1x31B1 THR 354 H 0.12 0.19 0.10 -0.55 8.28 8.14 1x31B1 THR 354 HA 0.08 0.10 0.60 -0.75 4.39 4.42 1x31B1 THR 354 HB 0.01 0.09 0.13 -0.04 4.32 4.51 1x31B1 THR 354 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 1x31B1 GLY 355 H 0.25 0.56 -0.18 -0.55 8.43 8.51 1x31B1 GLY 355 HA2 0.22 0.21 0.92 -0.51 4.01 4.84 1x31B1 GLY 355 HA3 0.29 0.08 0.29 -0.51 4.01 4.16 1x31B1 GLY 356 H 0.25 0.20 -0.26 -0.55 8.43 8.07 1x31B1 GLY 356 HA2 0.21 0.19 0.44 -0.51 4.01 4.34 1x31B1 GLY 356 HA3 0.08 -0.03 0.14 -0.51 4.01 3.70 1x31B1 PHE 357 H 0.29 0.14 -0.21 -0.55 8.34 8.02 1x31B1 PHE 357 HA 0.09 0.02 0.31 -0.75 4.62 4.28 1x31B1 PHE 357 HB2 0.09 -0.05 0.01 -0.04 3.15 3.16 1x31B1 PHE 357 HB3 0.11 0.07 -0.01 -0.04 3.06 3.18 1x31B1 PHE 357 HD2 0.08 0.02 -0.23 -0.04 7.28 7.10 1x31B1 PHE 357 HE2 0.02 0.14 -0.11 -0.04 7.38 7.40 1x31B1 PHE 357 HZ 0.08 0.02 -0.23 -0.04 7.32 7.15 1x31B1 LYS 358 H 0.27 0.15 -0.23 -0.55 8.42 8.06 1x31B1 LYS 358 HA 0.05 0.10 0.34 -0.75 4.32 4.06 1x31B1 LYS 358 HB2 0.18 -0.05 0.18 -0.04 1.87 2.14 1x31B1 LYS 358 HB3 0.17 0.26 0.24 -0.04 1.79 2.42 1x31B1 LYS 358 HG2 0.35 0.05 -0.01 -0.04 1.46 1.81 1x31B1 LYS 358 HG3 0.53 0.01 -0.25 -0.04 1.46 1.70 1x31B1 LYS 358 HD2 -0.14 -0.03 -0.06 -0.04 1.69 1.43 1x31B1 LYS 358 HD3 0.17 0.25 0.06 -0.04 1.68 2.11 1x31B1 LYS 358 HE2 0.12 -0.02 -0.13 -0.04 2.99 2.92 1x31B1 LYS 358 HE3 0.15 0.15 -0.02 -0.04 2.99 3.24 1x31B1 GLY 359 H 0.07 0.07 -0.67 -0.55 8.43 7.35 1x31B1 GLY 359 HA2 -0.08 0.13 0.58 -0.51 4.01 4.14 1x31B1 GLY 359 HA3 -0.55 0.01 0.24 -0.51 4.01 3.20 1x31B1 THR 360 H -0.17 0.52 -0.50 -0.55 8.28 7.59 1x31B1 THR 360 HA -0.65 -0.10 0.26 -0.75 4.39 3.15 1x31B1 THR 360 HB -0.38 0.14 0.05 -0.04 4.32 4.09 1x31B1 THR 360 HG23 -0.37 -0.03 -0.28 -0.04 1.22 0.49 1x31B1 PRO 361 HA -0.14 0.09 0.43 -0.51 4.44 4.31 1x31B1 PRO 361 HB2 -0.43 0.04 0.09 -0.04 2.28 1.94 1x31B1 PRO 361 HB3 -0.29 0.07 0.00 -0.04 2.02 1.77 1x31B1 PRO 361 HG2 -2.25 0.14 0.01 -0.04 2.03 -0.12 1x31B1 PRO 361 HG3 -1.21 0.04 -0.03 -0.04 2.03 0.78 1x31B1 PRO 361 HD2 -0.44 0.22 -0.06 -0.04 3.68 3.37 1x31B1 PRO 361 HD3 -0.76 0.09 0.03 -0.04 3.65 2.98 1x31B1 GLY 362 H -0.31 0.18 -0.19 -0.55 8.43 7.57 1x31B1 GLY 362 HA2 -0.29 0.06 0.33 -0.51 4.01 3.60 1x31B1 GLY 362 HA3 -0.21 0.13 0.26 -0.51 4.01 3.68 1x31B1 ALA 363 H -0.52 0.70 -0.23 -0.55 8.40 7.81 1x31B1 ALA 363 HA -0.05 0.02 0.40 -0.75 4.34 3.96 1x31B1 ALA 363 HB3 -1.11 -0.01 0.03 -0.04 1.41 0.27 1x31B1 GLY 364 H -0.34 0.55 -0.14 -0.55 8.43 7.95 1x31B1 GLY 364 HA2 -0.08 0.01 0.33 -0.51 4.01 3.76 1x31B1 GLY 364 HA3 -0.05 0.06 -0.01 -0.51 4.01 3.50 1x31B1 TYR 365 H -0.24 0.55 -0.21 -0.55 8.29 7.84 1x31B1 TYR 365 HA -0.49 0.06 0.38 -0.75 4.56 3.76 1x31B1 TYR 365 HB2 -0.94 0.14 0.08 -0.04 3.06 2.29 1x31B1 TYR 365 HB3 -0.42 -0.02 0.13 -0.04 2.98 2.63 1x31B1 TYR 365 HD2 -0.61 -0.02 -0.15 -0.04 7.15 6.33 1x31B1 TYR 365 HE2 -0.16 -0.01 -0.04 -0.04 6.85 6.60 1x31B1 THR 366 H -0.04 0.64 -0.10 -0.55 8.28 8.23 1x31B1 THR 366 HA -0.04 0.02 0.45 -0.75 4.39 4.06 1x31B1 THR 366 HB -0.00 -0.13 0.02 -0.04 4.32 4.17 1x31B1 THR 366 HG23 -0.17 0.01 0.01 -0.04 1.22 1.02 1x31B1 LEU 367 H -0.02 0.56 -0.24 -0.55 8.37 8.12 1x31B1 LEU 367 HA 0.00 0.03 0.43 -0.75 4.35 4.06 1x31B1 LEU 367 HB2 0.04 -0.01 0.04 -0.04 1.64 1.66 1x31B1 LEU 367 HB3 -0.01 0.07 0.06 -0.04 1.64 1.72 1x31B1 LEU 367 HG -0.01 0.03 -0.32 -0.04 1.64 1.31 1x31B1 LEU 367 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.77 1x31B1 LEU 367 HD23 0.06 -0.03 -0.20 -0.04 0.89 0.68 1x31B1 ALA 368 H -0.00 0.58 -0.22 -0.55 8.40 8.21 1x31B1 ALA 368 HA -0.03 0.02 0.36 -0.75 4.34 3.94 1x31B1 ALA 368 HB3 0.12 0.06 -0.03 -0.04 1.41 1.52 1x31B1 HIS 369 H 0.09 0.37 -0.29 -0.55 8.41 8.03 1x31B1 HIS 369 HA -0.25 0.08 0.39 -0.75 4.63 4.10 1x31B1 HIS 369 HB2 0.02 0.09 0.10 -0.04 3.26 3.43 1x31B1 HIS 369 HB3 0.01 0.01 0.16 -0.04 3.20 3.34 1x31B1 HIS 369 HD2 0.10 0.04 -0.00 -0.04 6.97 7.07 1x31B1 HIS 369 HE1 -0.51 0.10 -0.22 -0.04 7.75 7.07 1x31B1 THR 370 H 0.04 0.42 -0.25 -0.55 8.28 7.94 1x31B1 THR 370 HA 0.02 0.36 0.28 -0.75 4.39 4.30 1x31B1 THR 370 HB -0.09 0.08 0.02 -0.04 4.32 4.28 1x31B1 THR 370 HG23 -0.05 -0.03 -0.37 -0.04 1.22 0.72 1x31B1 ILE 371 H -0.26 0.45 -0.41 -0.55 8.25 7.48 1x31B1 ILE 371 HA -1.19 0.01 0.36 -0.75 4.18 2.61 1x31B1 ILE 371 HB -0.21 0.13 0.08 -0.04 1.89 1.86 1x31B1 ILE 371 HG12 -0.41 -0.08 -0.14 -0.04 1.49 0.82 1x31B1 ILE 371 HG13 -0.27 0.25 -0.04 -0.04 1.21 1.10 1x31B1 ILE 371 HG23 -0.10 -0.01 -0.24 -0.04 0.93 0.54 1x31B1 ILE 371 HD13 -0.02 -0.04 -0.21 -0.04 0.88 0.57 1x31B1 ALA 372 H -0.32 0.50 -0.10 -0.55 8.40 7.94 1x31B1 ALA 372 HA -0.22 0.03 0.40 -0.75 4.34 3.80 1x31B1 ALA 372 HB3 -0.57 0.00 0.10 -0.04 1.41 0.90 1x31B1 HIS 373 H -0.13 0.58 -0.09 -0.55 8.41 8.22 1x31B1 HIS 373 HA -0.17 0.12 0.62 -0.75 4.63 4.45 1x31B1 HIS 373 HB2 -0.23 0.17 0.06 -0.04 3.26 3.22 1x31B1 HIS 373 HB3 -0.13 -0.07 0.04 -0.04 3.20 2.99 1x31B1 HIS 373 HD2 -0.87 0.13 0.11 -0.04 6.97 6.30 1x31B1 HIS 373 HE1 -0.08 -0.04 -0.02 -0.04 7.75 7.57 1x31B1 ASP 374 H -0.11 0.28 -0.48 -0.55 8.40 7.54 1x31B1 ASP 374 HA 0.11 0.03 0.30 -0.75 4.63 4.32 1x31B1 ASP 374 HB2 0.06 0.04 -0.14 -0.04 2.71 2.63 1x31B1 ASP 374 HB3 0.04 0.17 0.15 -0.04 2.70 3.02 1x31B1 GLU 375 H 0.02 0.24 -0.30 -0.55 8.60 8.02 1x31B1 GLU 375 HA 0.05 0.06 0.57 -0.75 4.29 4.21 1x31B1 GLU 375 HB2 0.04 0.13 -0.26 -0.04 2.09 1.96 1x31B1 GLU 375 HB3 0.05 -0.05 -0.15 -0.04 1.99 1.80 1x31B1 GLU 375 HG2 0.01 0.11 -0.07 -0.04 2.34 2.35 1x31B1 GLU 375 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1x31B1 PRO 376 HA 0.07 0.01 0.49 -0.51 4.44 4.51 1x31B1 PRO 376 HB2 0.03 0.04 -0.15 -0.04 2.28 2.15 1x31B1 PRO 376 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 1x31B1 PRO 376 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1x31B1 PRO 376 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1x31B1 PRO 376 HD2 0.02 0.13 0.20 -0.04 3.68 3.98 1x31B1 PRO 376 HD3 0.04 0.06 0.12 -0.04 3.65 3.83 1x31B1 HIS 377 H 0.08 0.09 0.13 -0.55 8.41 8.17 1x31B1 HIS 377 HA -0.53 0.18 0.43 -0.75 4.63 3.96 1x31B1 HIS 377 HB2 -0.60 0.14 0.15 -0.04 3.26 2.91 1x31B1 HIS 377 HB3 -0.18 -0.17 0.11 -0.04 3.20 2.93 1x31B1 HIS 377 HD2 -0.62 0.10 0.01 -0.04 6.97 6.42 1x31B1 HIS 377 HE1 -0.04 0.09 0.02 -0.04 7.75 7.77 1x31B1 LYS 378 H -0.66 0.20 0.15 -0.55 8.42 7.54 1x31B1 LYS 378 HA -0.06 0.13 0.38 -0.75 4.32 4.02 1x31B1 LYS 378 HB2 -0.15 0.06 0.12 -0.04 1.87 1.86 1x31B1 LYS 378 HB3 -0.06 -0.03 0.11 -0.04 1.79 1.76 1x31B1 LYS 378 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 1x31B1 LYS 378 HG3 0.02 0.00 -0.25 -0.04 1.46 1.19 1x31B1 LYS 378 HD2 -0.05 -0.01 0.10 -0.04 1.69 1.69 1x31B1 LYS 378 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1x31B1 LYS 378 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1x31B1 LYS 378 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1x31B1 LEU 379 H 0.70 0.03 -0.26 -0.55 8.37 8.29 1x31B1 LEU 379 HA 0.08 0.16 0.46 -0.75 4.35 4.29 1x31B1 LEU 379 HB2 -0.16 -0.05 0.01 -0.04 1.64 1.40 1x31B1 LEU 379 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 1x31B1 LEU 379 HG 0.13 -0.07 -0.02 -0.04 1.64 1.64 1x31B1 LEU 379 HD13 -0.23 0.02 -0.03 -0.04 0.93 0.65 1x31B1 LEU 379 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1x31B1 ASN 380 H 0.09 0.10 -0.24 -0.55 8.53 7.94 1x31B1 ASN 380 HA 0.40 0.20 0.86 -0.75 4.76 5.47 1x31B1 ASN 380 HB2 0.11 0.09 0.12 -0.04 2.88 3.17 1x31B1 ASN 380 HB3 0.07 -0.06 -0.03 -0.04 2.79 2.73 1x31B1 ASN 380 HD21 0.06 -0.09 -0.04 -0.04 7.03 6.91 1x31B1 ASN 380 HD22 0.07 0.40 -0.04 -0.04 7.74 8.13 1x31B1 ALA 381 H 0.02 0.30 -0.33 -0.55 8.40 7.84 1x31B1 ALA 381 HA -0.02 -0.00 0.33 -0.75 4.34 3.89 1x31B1 ALA 381 HB3 -0.07 0.06 -0.01 -0.04 1.41 1.36 1x31B1 PRO 382 HA -0.35 0.07 0.45 -0.51 4.44 4.10 1x31B1 PRO 382 HB2 -0.93 0.01 -0.09 -0.04 2.28 1.23 1x31B1 PRO 382 HB3 -0.47 -0.02 0.06 -0.04 2.02 1.55 1x31B1 PRO 382 HG2 -0.24 0.03 0.02 -0.04 2.03 1.80 1x31B1 PRO 382 HG3 -0.23 0.02 -0.01 -0.04 2.03 1.76 1x31B1 PRO 382 HD2 -0.16 0.23 -0.37 -0.04 3.68 3.33 1x31B1 PRO 382 HD3 -0.11 0.22 -0.04 -0.04 3.65 3.68 1x31B1 PHE 383 H -0.12 0.46 -0.73 -0.55 8.34 7.40 1x31B1 PHE 383 HA -0.14 0.17 0.76 -0.75 4.62 4.65 1x31B1 PHE 383 HB2 -0.12 0.12 0.12 -0.04 3.15 3.23 1x31B1 PHE 383 HB3 -0.17 -0.02 0.03 -0.04 3.06 2.86 1x31B1 PHE 383 HD2 -0.16 0.08 0.01 -0.04 7.28 7.17 1x31B1 PHE 383 HE2 -0.12 0.07 -0.02 -0.04 7.38 7.27 1x31B1 PHE 383 HZ -0.09 -0.10 -0.33 -0.04 7.32 6.76 1x31B1 ALA 384 H -0.09 0.23 -0.36 -0.55 8.40 7.63 1x31B1 ALA 384 HA 0.04 0.12 0.56 -0.75 4.34 4.31 1x31B1 ALA 384 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1x31B1 LEU 385 H 0.05 0.24 0.14 -0.55 8.37 8.26 1x31B1 LEU 385 HA 0.24 0.08 0.39 -0.75 4.35 4.31 1x31B1 LEU 385 HB2 0.05 0.05 0.15 -0.04 1.64 1.86 1x31B1 LEU 385 HB3 0.11 0.01 -0.01 -0.04 1.64 1.71 1x31B1 LEU 385 HG 0.10 -0.01 0.02 -0.04 1.64 1.71 1x31B1 LEU 385 HD13 0.06 0.05 0.05 -0.04 0.93 1.04 1x31B1 LEU 385 HD23 0.17 -0.01 0.03 -0.04 0.89 1.03 1x31B1 GLU 386 H 0.02 0.11 -0.20 -0.55 8.60 7.98 1x31B1 GLU 386 HA 0.04 0.07 0.34 -0.75 4.29 3.99 1x31B1 GLU 386 HB2 -0.03 0.05 -0.01 -0.04 2.09 2.06 1x31B1 GLU 386 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 1x31B1 GLU 386 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 1x31B1 GLU 386 HG3 0.00 0.02 0.01 -0.04 2.34 2.34 1x31B1 ARG 387 H -0.10 0.42 -0.49 -0.55 8.46 7.74 1x31B1 ARG 387 HA -0.13 -0.03 0.32 -0.75 4.34 3.75 1x31B1 ARG 387 HB2 -0.28 0.27 0.05 -0.04 1.90 1.91 1x31B1 ARG 387 HB3 -0.24 0.03 0.10 -0.04 1.80 1.66 1x31B1 ARG 387 HG2 -0.47 0.08 -0.01 -0.04 1.67 1.24 1x31B1 ARG 387 HG3 -1.01 -0.16 -0.20 -0.04 1.67 0.26 1x31B1 ARG 387 HD2 -0.30 0.11 0.14 -0.04 3.22 3.13 1x31B1 ARG 387 HD3 -0.19 -0.06 0.03 -0.04 3.22 2.96 1x31B1 PHE 388 H 0.01 0.43 -0.36 -0.55 8.34 7.86 1x31B1 PHE 388 HA -0.00 0.05 0.43 -0.75 4.62 4.35 1x31B1 PHE 388 HB2 0.01 0.12 0.06 -0.04 3.15 3.30 1x31B1 PHE 388 HB3 0.01 -0.02 0.04 -0.04 3.06 3.05 1x31B1 PHE 388 HD2 0.01 0.13 0.05 -0.04 7.28 7.43 1x31B1 PHE 388 HE2 0.01 -0.07 -0.04 -0.04 7.38 7.25 1x31B1 PHE 388 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.25 1x31B1 GLU 389 H 0.07 0.38 -0.21 -0.55 8.60 8.30 1x31B1 GLU 389 HA 0.06 0.12 0.61 -0.75 4.29 4.32 1x31B1 GLU 389 HB2 0.06 -0.06 0.07 -0.04 2.09 2.12 1x31B1 GLU 389 HB3 0.02 0.07 0.14 -0.04 1.99 2.19 1x31B1 GLU 389 HG2 0.02 0.02 -0.10 -0.04 2.34 2.24 1x31B1 GLU 389 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1x31B1 THR 390 H -0.01 0.39 0.05 -0.55 8.28 8.16 1x31B1 THR 390 HA -0.01 0.10 0.45 -0.75 4.39 4.17 1x31B1 THR 390 HB -0.03 0.01 0.05 -0.04 4.32 4.31 1x31B1 THR 390 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.17 1x31B1 GLY 391 H -0.03 0.27 -0.42 -0.55 8.43 7.71 1x31B1 GLY 391 HA2 -0.02 0.02 0.19 -0.51 4.01 3.69 1x31B1 GLY 391 HA3 -0.03 0.16 0.65 -0.51 4.01 4.28 1x31B1 HIS 392 H -0.02 0.08 -0.14 -0.55 8.41 7.78 1x31B1 HIS 392 HA -0.18 0.14 0.69 -0.75 4.63 4.53 1x31B1 HIS 392 HB2 -0.15 0.01 0.02 -0.04 3.26 3.10 1x31B1 HIS 392 HB3 -0.19 -0.04 0.20 -0.04 3.20 3.12 1x31B1 HIS 392 HD2 -0.15 0.00 -0.01 -0.04 6.97 6.77 1x31B1 HIS 392 HE1 -0.32 -0.10 -0.07 -0.04 7.75 7.21 1x31B1 LEU 393 H -0.22 0.36 -0.02 -0.55 8.37 7.94 1x31B1 LEU 393 HA -0.27 0.12 0.53 -0.75 4.35 3.97 1x31B1 LEU 393 HB2 -0.12 0.08 0.04 -0.04 1.64 1.60 1x31B1 LEU 393 HB3 -0.10 -0.10 -0.12 -0.04 1.64 1.29 1x31B1 LEU 393 HG -0.16 -0.07 -0.10 -0.04 1.64 1.27 1x31B1 LEU 393 HD13 -0.10 0.05 -0.27 -0.04 0.93 0.56 1x31B1 LEU 393 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.87 1x31B1 ILE 394 H -0.14 0.16 -0.00 -0.55 8.25 7.72 1x31B1 ILE 394 HA -0.46 0.16 0.80 -0.75 4.18 3.93 1x31B1 ILE 394 HB 0.05 -0.00 0.13 -0.04 1.89 2.02 1x31B1 ILE 394 HG12 -0.20 0.02 -0.20 -0.04 1.49 1.07 1x31B1 ILE 394 HG13 -0.19 0.05 -0.23 -0.04 1.21 0.80 1x31B1 ILE 394 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 1x31B1 ILE 394 HD13 -0.57 0.01 -0.12 -0.04 0.88 0.16 1x31B1 ASP 395 H -0.05 0.23 -0.07 -0.55 8.40 7.96 1x31B1 ASP 395 HA 0.01 0.30 0.65 -0.75 4.63 4.84 1x31B1 ASP 395 HB2 0.08 0.04 0.08 -0.04 2.71 2.87 1x31B1 ASP 395 HB3 0.33 -0.00 0.19 -0.04 2.70 3.17 1x31B1 GLU 396 H 0.05 0.72 0.26 -0.55 8.60 9.08 1x31B1 GLU 396 HA 0.19 0.08 0.89 -0.75 4.29 4.71 1x31B1 GLU 396 HB2 0.22 0.28 0.07 -0.04 2.09 2.61 1x31B1 GLU 396 HB3 0.35 -0.09 0.19 -0.04 1.99 2.40 1x31B1 GLU 396 HG2 0.43 0.09 -0.27 -0.04 2.34 2.55 1x31B1 GLU 396 HG3 0.36 0.04 -0.03 -0.04 2.34 2.67 1x31B1 HIS 397 H 0.05 0.15 -0.26 -0.55 8.41 7.80 1x31B1 HIS 397 HA 0.09 0.06 0.33 -0.75 4.63 4.36 1x31B1 HIS 397 HB2 0.09 -0.03 0.04 -0.04 3.26 3.32 1x31B1 HIS 397 HB3 0.06 0.06 -0.08 -0.04 3.20 3.20 1x31B1 HIS 397 HD2 0.07 -0.04 -0.10 -0.04 6.97 6.86 1x31B1 HIS 397 HE1 0.07 0.14 0.05 -0.04 7.75 7.97 1x31B1 GLY 398 H 0.12 0.05 -0.16 -0.55 8.43 7.89 1x31B1 GLY 398 HA2 0.06 0.07 0.34 -0.51 4.01 3.97 1x31B1 GLY 398 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 1x31B1 ALA 399 H -0.01 -0.07 -0.17 -0.55 8.40 7.61 1x31B1 ALA 399 HA -0.15 0.10 0.38 -0.75 4.34 3.91 1x31B1 ALA 399 HB3 -0.31 -0.02 0.09 -0.04 1.41 1.13 1x31B1 ALA 400 H 0.07 0.33 -0.32 -0.55 8.40 7.94 1x31B1 ALA 400 HA 0.03 0.02 0.40 -0.75 4.34 4.04 1x31B1 ALA 400 HB3 0.16 -0.03 0.02 -0.04 1.41 1.51 1x31B1 ALA 401 H -0.02 0.07 -0.04 -0.55 8.40 7.86 1x31B1 ALA 401 HA 0.00 0.25 0.81 -0.75 4.34 4.64 1x31B1 ALA 401 HB3 -0.64 0.01 0.01 -0.04 1.41 0.75 1x31B1 VAL 402 H 0.07 0.28 -0.23 -0.55 8.24 7.81 1x31B1 VAL 402 HA -0.00 0.17 0.56 -0.75 4.13 4.10 1x31B1 VAL 402 HB 0.08 -0.02 -0.08 -0.04 2.12 2.06 1x31B1 VAL 402 HG13 0.02 0.04 -0.01 -0.04 0.97 0.98 1x31B1 VAL 402 HG23 -0.03 0.00 0.00 -0.04 0.95 0.88