============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. HIS 4 0.900 82.378 31.531 2.176 -99.200 -91.000 TYR 10 0.840 77.050 35.674 -3.449 -99.200 -91.000 HIS 11 0.900 74.637 34.608 2.163 -99.200 -91.000 TYR 13 0.840 69.115 42.089 -2.779 -99.200 -91.000 TYR 25 0.840 54.262 15.160 0.875 -99.200 -91.000 TRP 27 1.040 55.873 17.698 -7.590 -99.200 -91.000 TRP6 27 1.020 55.055 19.689 -6.628 -99.200 -91.000 TYR 28 0.840 47.278 15.577 -7.419 -99.200 -91.000 TYR 38 0.840 52.170 18.483 -12.936 -99.200 -91.000 PHE 51 1.000 55.262 5.557 -6.082 -99.200 -91.000 PHE 53 1.000 48.225 10.331 -6.626 -99.200 -91.000 PHE 74 1.000 67.251 16.089 -3.552 -99.200 -91.000 TYR 85 0.840 62.214 11.124 -6.507 -99.200 -91.000 PHE 92 1.000 56.120 25.771 -12.964 -99.200 -91.000 HIS 93 0.900 57.884 23.464 -5.522 -99.200 -91.000 TYR 99 0.840 59.995 34.518 -11.204 -99.200 -91.000 TYR 105 0.840 70.523 35.629 -13.856 -99.200 -91.000 TYR 107 0.840 74.918 27.794 -13.099 -99.200 -91.000 PHE 111 1.000 70.633 23.629 -20.218 -99.200 -91.000 PHE 118 1.000 58.102 40.390 -18.042 -99.200 -91.000 TYR 124 0.840 71.608 41.790 -13.218 -99.200 -91.000 PHE 132 1.000 78.519 36.441 -9.534 -99.200 -91.000 HIS 143 0.900 74.760 37.699 -11.855 -99.200 -91.000 PHE 145 1.000 77.226 40.556 -13.162 -99.200 -91.000 TYR 152 0.840 88.166 37.044 -19.720 -99.200 -91.000 TYR 184 0.840 81.835 38.941 -15.014 -99.200 -91.000 PHE 206 1.000 68.404 56.394 -34.576 -99.200 -91.000 PHE 220 1.000 68.982 46.051 -34.382 -99.200 -91.000 PHE 223 1.000 78.239 36.573 -33.058 -99.200 -91.000 PHE 228 1.000 87.756 39.385 -24.152 -99.200 -91.000 PHE 233 1.000 94.921 43.687 -19.854 -99.200 -91.000 TYR 242 0.840 72.690 38.678 -37.942 -99.200 -91.000 PHE 251 1.000 51.263 47.137 -40.361 -99.200 -91.000 TYR 259 0.840 62.282 50.948 -35.732 -99.200 -91.000 HIS 260 0.900 60.905 52.219 -28.226 -99.200 -91.000 PHE 262 1.000 60.283 56.616 -36.907 -99.200 -91.000 TYR 263 0.840 56.377 56.387 -31.043 -99.200 -91.000 HIS 278 0.900 60.002 72.421 -42.072 -99.200 -91.000 PHE 285 1.000 55.003 64.135 -37.884 -99.200 -91.000 TYR 287 0.840 55.305 56.501 -42.473 -99.200 -91.000 PHE 305 1.000 66.045 63.991 -29.351 -99.200 -91.000 PHE 317 1.000 77.176 58.040 -34.827 -99.200 -91.000 PHE 326 1.000 68.944 62.400 -33.508 -99.200 -91.000 HIS 334 0.900 58.262 66.437 -42.324 -99.200 -91.000 PHE 340 1.000 51.315 59.697 -53.575 -99.200 -91.000 PHE 363 1.000 64.577 62.882 -46.566 -99.200 -91.000 HIS 389 0.900 52.073 59.625 -66.551 -99.200 -91.000 TYR 407 0.840 64.244 53.527 -39.359 -99.200 -91.000 PHE 411 1.000 69.768 49.060 -36.937 -99.200 -91.000 TRP 413 1.040 76.199 56.166 -42.127 -99.200 -91.000 TRP6 413 1.020 75.863 57.974 -40.675 -99.200 -91.000 TYR 428 0.840 92.966 33.914 -28.761 -99.200 -91.000 PHE 429 1.000 84.732 35.197 -32.141 -99.200 -91.000 PHE 438 1.000 57.931 30.682 -32.496 -99.200 -91.000 PHE 441 1.000 53.716 39.889 -33.077 -99.200 -91.000 PHE 446 1.000 60.292 36.654 -46.387 -99.200 -91.000 TYR 453 0.840 65.382 30.012 -41.617 -99.200 -91.000 PHE 461 1.000 75.622 26.006 -32.467 -99.200 -91.000 PHE 462 1.000 70.166 23.173 -25.469 -99.200 -91.000 HIS 464 0.900 75.207 19.700 -34.298 -99.200 -91.000 HIS 465 0.900 77.752 22.503 -26.841 -99.200 -91.000 PHE 493 1.000 56.795 33.993 -63.693 -99.200 -91.000 HIS 506 0.900 48.132 26.339 -49.085 -99.200 -91.000 HIS 508 0.900 56.539 22.780 -54.928 -99.200 -91.000 PHE 509 1.000 56.494 22.964 -49.152 -99.200 -91.000 TYR 516 0.840 52.581 24.084 -46.377 -99.200 -91.000 PHE 521 1.000 36.736 27.652 -46.369 -99.200 -91.000 PHE 526 1.000 53.288 29.738 -45.376 -99.200 -91.000 HIS 530 0.900 58.480 27.755 -37.027 -99.200 -91.000 TYR 531 0.840 61.434 21.753 -30.018 -99.200 -91.000 TYR 537 0.840 54.862 31.911 -40.372 -99.200 -91.000 TRP 542 1.040 55.093 36.417 -46.939 -99.200 -91.000 TRP6 542 1.020 55.750 34.248 -46.317 -99.200 -91.000 PHE 558 1.000 65.607 61.001 -51.379 -99.200 -91.000 PHE 570 1.000 69.205 57.019 -50.800 -99.200 -91.000 PHE 579 1.000 67.600 40.041 -61.623 -99.200 -91.000 TYR 586 0.840 67.910 35.996 -41.678 -99.200 -91.000 HIS 603 0.900 80.584 29.398 -23.040 -99.200 -91.000 PHE 604 1.000 73.890 26.343 -26.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mndA1 ASN 2 HA -0.02 0.00 0.23 -0.75 4.76 4.23 1mndA1 ASN 2 HB2 0.01 0.05 0.03 -0.04 2.88 2.94 1mndA1 ASN 2 HB3 0.08 0.01 0.03 -0.04 2.79 2.87 1mndA1 ASN 2 HD21 -0.02 0.07 -0.05 -0.04 7.03 6.99 1mndA1 ASN 2 HD22 0.21 0.07 -0.04 -0.04 7.74 7.94 1mndA1 PRO 3 HA 0.03 0.03 0.41 -0.51 4.44 4.40 1mndA1 PRO 3 HB2 -0.14 0.07 -0.01 -0.04 2.28 2.16 1mndA1 PRO 3 HB3 0.02 -0.09 0.11 -0.04 2.02 2.03 1mndA1 PRO 3 HG2 -0.09 0.10 0.06 -0.04 2.03 2.06 1mndA1 PRO 3 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 1mndA1 PRO 3 HD2 -0.06 0.15 0.15 -0.04 3.68 3.88 1mndA1 PRO 3 HD3 -0.02 0.20 0.15 -0.04 3.65 3.94 1mndA1 ILE 4 H -0.27 0.13 -0.21 -0.55 8.25 7.36 1mndA1 ILE 4 HA -0.75 0.05 0.33 -0.75 4.18 3.06 1mndA1 ILE 4 HB -0.33 -0.08 0.03 -0.04 1.89 1.47 1mndA1 ILE 4 HG12 -0.67 -0.01 0.03 -0.04 1.49 0.79 1mndA1 ILE 4 HG13 -0.50 -0.02 -0.00 -0.04 1.21 0.65 1mndA1 ILE 4 HG23 -1.07 0.02 -0.21 -0.04 0.93 -0.37 1mndA1 ILE 4 HD13 -0.23 0.03 -0.06 -0.04 0.88 0.58 1mndA1 HIS 5 H 0.02 0.20 -0.29 -0.55 8.41 7.80 1mndA1 HIS 5 HA 0.13 0.28 0.96 -0.75 4.63 5.25 1mndA1 HIS 5 HB2 -0.02 -0.00 0.09 -0.04 3.26 3.29 1mndA1 HIS 5 HB3 0.01 -0.02 0.14 -0.04 3.20 3.28 1mndA1 HIS 5 HD2 0.02 0.02 -0.05 -0.04 6.97 6.92 1mndA1 HIS 5 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 1mndA1 ASP 6 H 0.05 0.30 -0.37 -0.55 8.40 7.84 1mndA1 ASP 6 HA -0.06 0.11 0.82 -0.75 4.63 4.75 1mndA1 ASP 6 HB2 0.01 0.13 -0.39 -0.04 2.71 2.42 1mndA1 ASP 6 HB3 0.00 -0.23 0.07 -0.04 2.70 2.50 1mndA1 ARG 7 H -0.22 0.27 -0.00 -0.55 8.46 7.96 1mndA1 ARG 7 HA -1.21 0.15 0.22 -0.75 4.34 2.74 1mndA1 ARG 7 HB2 -0.20 0.05 0.07 -0.04 1.90 1.78 1mndA1 ARG 7 HB3 -0.14 -0.05 0.02 -0.04 1.80 1.60 1mndA1 ARG 7 HG2 -0.07 -0.04 -0.04 -0.04 1.67 1.49 1mndA1 ARG 7 HG3 -0.09 0.05 0.16 -0.04 1.67 1.76 1mndA1 ARG 7 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.12 1mndA1 ARG 7 HD3 -0.01 0.02 0.02 -0.04 3.22 3.22 1mndA1 THR 8 H -0.11 -0.09 -1.26 -0.55 8.28 6.27 1mndA1 THR 8 HA -0.03 0.23 0.67 -0.75 4.39 4.50 1mndA1 THR 8 HB -0.01 -0.02 -0.07 -0.04 4.32 4.18 1mndA1 THR 8 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.03 1mndA1 SER 9 H 0.06 0.59 0.00 -0.55 8.46 8.56 1mndA1 SER 9 HA 0.06 0.13 0.77 -0.75 4.49 4.70 1mndA1 SER 9 HB2 0.14 -0.17 0.16 -0.04 3.95 4.04 1mndA1 SER 9 HB3 0.07 0.02 0.15 -0.04 3.93 4.13 1mndA1 ASP 10 H 0.11 0.15 0.16 -0.55 8.40 8.27 1mndA1 ASP 10 HA -0.13 0.17 0.51 -0.75 4.63 4.42 1mndA1 ASP 10 HB2 0.24 -0.09 0.16 -0.04 2.71 2.97 1mndA1 ASP 10 HB3 0.54 0.09 0.03 -0.04 2.70 3.32 1mndA1 TYR 11 H 0.25 0.06 -0.08 -0.55 8.29 7.97 1mndA1 TYR 11 HA 0.10 0.07 0.20 -0.75 4.56 4.18 1mndA1 TYR 11 HB2 0.04 -0.05 0.02 -0.04 3.06 3.03 1mndA1 TYR 11 HB3 0.04 -0.04 -0.06 -0.04 2.98 2.88 1mndA1 TYR 11 HD2 -0.02 0.06 -0.19 -0.04 7.15 6.96 1mndA1 TYR 11 HE2 -0.26 0.10 -0.03 -0.04 6.85 6.61 1mndA1 HIS 12 H 0.24 -0.12 -0.94 -0.55 8.41 7.04 1mndA1 HIS 12 HA -0.04 0.07 0.34 -0.75 4.63 4.24 1mndA1 HIS 12 HB2 0.07 -0.20 0.06 -0.04 3.26 3.15 1mndA1 HIS 12 HB3 -0.02 0.10 -0.21 -0.04 3.20 3.02 1mndA1 HIS 12 HD2 0.20 0.20 -0.13 -0.04 6.97 7.19 1mndA1 HIS 12 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 1mndA1 LYS 13 H -0.04 0.83 0.11 -0.55 8.42 8.77 1mndA1 LYS 13 HA -0.20 -0.01 0.47 -0.75 4.32 3.83 1mndA1 LYS 13 HB2 -0.31 -0.01 0.08 -0.04 1.87 1.59 1mndA1 LYS 13 HB3 -0.73 -0.17 0.43 -0.04 1.79 1.27 1mndA1 LYS 13 HG2 -2.42 -0.02 -0.02 -0.04 1.46 -1.04 1mndA1 LYS 13 HG3 -0.53 0.05 0.04 -0.04 1.46 0.99 1mndA1 LYS 13 HD2 -0.25 0.02 -0.00 -0.04 1.69 1.42 1mndA1 LYS 13 HD3 -0.46 -0.12 0.02 -0.04 1.68 1.09 1mndA1 LYS 13 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1mndA1 LYS 13 HE3 -0.12 0.04 0.01 -0.04 2.99 2.88 1mndA1 TYR 14 H -0.33 0.79 0.02 -0.55 8.29 8.22 1mndA1 TYR 14 HA -0.08 0.24 0.18 -0.75 4.56 4.15 1mndA1 TYR 14 HB2 -0.06 -0.11 -0.23 -0.04 3.06 2.62 1mndA1 TYR 14 HB3 -0.09 0.04 -0.02 -0.04 2.98 2.87 1mndA1 TYR 14 HD2 -0.02 0.04 -0.11 -0.04 7.15 7.03 1mndA1 TYR 14 HE2 0.01 -0.04 0.02 -0.04 6.85 6.79 1mndA1 LEU 15 H -0.23 0.47 -0.14 -0.55 8.37 7.92 1mndA1 LEU 15 HA -0.11 0.19 1.11 -0.75 4.35 4.79 1mndA1 LEU 15 HB2 -0.83 0.13 0.06 -0.04 1.64 0.97 1mndA1 LEU 15 HB3 -0.20 -0.03 0.08 -0.04 1.64 1.44 1mndA1 LEU 15 HG -0.03 -0.16 -0.19 -0.04 1.64 1.21 1mndA1 LEU 15 HD13 0.26 -0.04 -0.02 -0.04 0.93 1.09 1mndA1 LEU 15 HD23 0.00 0.08 0.00 -0.04 0.89 0.93 1mndA1 LYS 16 H -0.29 0.25 -0.08 -0.55 8.42 7.75 1mndA1 LYS 16 HA -0.21 0.04 1.01 -0.75 4.32 4.41 1mndA1 LYS 16 HB2 -0.46 0.26 0.18 -0.04 1.87 1.82 1mndA1 LYS 16 HB3 -0.34 -0.07 0.09 -0.04 1.79 1.43 1mndA1 LYS 16 HG2 -0.76 0.22 0.01 -0.04 1.46 0.88 1mndA1 LYS 16 HG3 -1.13 -0.08 -0.05 -0.04 1.46 0.15 1mndA1 LYS 16 HD2 -0.33 0.11 -0.18 -0.04 1.69 1.25 1mndA1 LYS 16 HD3 -0.35 -0.11 -0.10 -0.04 1.68 1.08 1mndA1 LYS 16 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 1mndA1 LYS 16 HE3 -0.20 0.02 0.02 -0.04 2.99 2.79 1mndA1 VAL 17 H -0.09 0.09 0.11 -0.55 8.24 7.80 1mndA1 VAL 17 HA -0.06 0.10 0.64 -0.75 4.13 4.06 1mndA1 VAL 17 HB -0.04 -0.05 0.14 -0.04 2.12 2.13 1mndA1 VAL 17 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.69 1mndA1 VAL 17 HG23 -0.05 0.02 0.01 -0.04 0.95 0.89 1mndA1 LYS 18 H -0.04 0.18 0.15 -0.55 8.42 8.16 1mndA1 LYS 18 HA 0.01 0.10 0.55 -0.75 4.32 4.22 1mndA1 LYS 18 HB2 -0.02 0.10 0.11 -0.04 1.87 2.03 1mndA1 LYS 18 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1mndA1 LYS 18 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 1mndA1 LYS 18 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 1mndA1 LYS 18 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 1mndA1 LYS 18 HD3 0.04 0.06 0.07 -0.04 1.68 1.81 1mndA1 LYS 18 HE2 0.05 0.08 -0.12 -0.04 2.99 2.96 1mndA1 LYS 18 HE3 0.11 0.03 -0.03 -0.04 2.99 3.07 1mndA1 GLN 19 H 0.01 0.11 0.10 -0.55 8.47 8.15 1mndA1 GLN 19 HA -0.01 0.18 0.35 -0.75 4.36 4.13 1mndA1 THR 28 HA -0.00 -0.02 0.08 -0.75 4.39 3.70 1mndA1 THR 28 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 1mndA1 THR 28 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 1mndA1 VAL 29 H -0.00 0.15 0.05 -0.55 8.24 7.89 1mndA1 VAL 29 HA 0.00 -0.01 0.24 -0.75 4.13 3.62 1mndA1 VAL 29 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 1mndA1 VAL 29 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1mndA1 VAL 29 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1mndA1 SER 30 H 0.02 0.25 0.41 -0.55 8.46 8.59 1mndA1 SER 30 HA 0.03 0.08 0.89 -0.75 4.49 4.73 1mndA1 SER 30 HB2 0.03 0.05 0.02 -0.04 3.95 4.02 1mndA1 SER 30 HB3 0.05 0.06 0.15 -0.04 3.93 4.15 1mndA1 ASP 31 H 0.03 0.13 0.16 -0.55 8.40 8.18 1mndA1 ASP 31 HA 0.04 0.14 0.56 -0.75 4.63 4.62 1mndA1 LYS 32 H 0.06 -0.04 -0.04 -0.55 8.42 7.85 1mndA1 LYS 32 HA -0.02 0.04 0.32 -0.75 4.32 3.90 1mndA1 LYS 32 HB2 0.16 -0.05 0.11 -0.04 1.87 2.04 1mndA1 LYS 32 HB3 0.19 0.06 -0.05 -0.04 1.79 1.95 1mndA1 LYS 32 HG2 0.04 -0.06 0.07 -0.04 1.46 1.47 1mndA1 LYS 32 HG3 0.04 0.02 0.01 -0.04 1.46 1.50 1mndA1 LYS 32 HD2 -0.09 0.09 0.02 -0.04 1.69 1.67 1mndA1 LYS 32 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 1mndA1 LYS 32 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1mndA1 LYS 32 HE3 -0.03 0.04 0.02 -0.04 2.99 2.98 1mndA1 ARG 33 H -0.10 0.15 0.27 -0.55 8.46 8.23 1mndA1 ARG 33 HA 0.15 0.15 0.79 -0.75 4.34 4.67 1mndA1 ARG 33 HB2 -0.04 0.02 0.18 -0.04 1.90 2.01 1mndA1 ARG 33 HB3 -0.06 -0.01 0.05 -0.04 1.80 1.73 1mndA1 ARG 33 HG2 0.08 0.04 -0.01 -0.04 1.67 1.74 1mndA1 ARG 33 HG3 0.05 0.08 0.06 -0.04 1.67 1.81 1mndA1 ARG 33 HD2 0.08 -0.02 0.05 -0.04 3.22 3.29 1mndA1 ARG 33 HD3 0.10 -0.01 0.02 -0.04 3.22 3.30 1mndA1 TYR 34 H 0.09 0.14 0.21 -0.55 8.29 8.18 1mndA1 TYR 34 HA -0.19 0.19 1.31 -0.75 4.56 5.12 1mndA1 TYR 34 HB2 -0.26 -0.03 0.07 -0.04 3.06 2.79 1mndA1 TYR 34 HB3 -0.40 -0.08 0.22 -0.04 2.98 2.68 1mndA1 TYR 34 HD2 -0.15 -0.01 -0.31 -0.04 7.15 6.64 1mndA1 TYR 34 HE2 -0.06 0.13 -0.20 -0.04 6.85 6.67 1mndA1 ILE 35 H -0.20 0.57 0.32 -0.55 8.25 8.39 1mndA1 ILE 35 HA -0.32 -0.09 0.37 -0.75 4.18 3.39 1mndA1 ILE 35 HB -0.42 -0.04 -0.32 -0.04 1.89 1.06 1mndA1 ILE 35 HG12 -0.51 0.05 0.20 -0.04 1.49 1.19 1mndA1 ILE 35 HG13 -0.50 -0.00 -0.19 -0.04 1.21 0.48 1mndA1 ILE 35 HG23 -0.62 0.00 -0.56 -0.04 0.93 -0.29 1mndA1 ILE 35 HD13 -0.58 -0.02 -0.16 -0.04 0.88 0.08 1mndA1 TRP 36 H -0.00 0.70 0.20 -0.55 7.97 8.32 1mndA1 TRP 36 HA 0.05 0.22 0.93 -0.75 4.62 5.07 1mndA1 TRP 36 HB2 -0.19 0.18 0.14 -0.04 3.23 3.32 1mndA1 TRP 36 HB3 -0.29 -0.03 0.02 -0.04 3.23 2.89 1mndA1 TRP 36 HD1 -0.12 0.24 -0.43 -0.04 7.22 6.88 1mndA1 TRP 36 HE1 -0.02 -0.11 0.04 -0.04 10.20 10.07 1mndA1 TRP 36 HE3 -0.05 0.11 -0.30 -0.04 7.59 7.31 1mndA1 TRP 36 HZ2 -0.25 0.02 -0.03 -0.04 7.44 7.14 1mndA1 TRP 36 HZ3 -0.17 0.01 -0.16 -0.04 7.13 6.77 1mndA1 TRP 36 HH2 -0.91 0.04 -0.03 -0.04 7.19 6.24 1mndA1 TYR 37 H 0.24 0.52 0.31 -0.55 8.29 8.81 1mndA1 TYR 37 HA 0.26 0.18 0.66 -0.75 4.56 4.90 1mndA1 TYR 37 HB2 0.19 -0.02 -0.05 -0.04 3.06 3.14 1mndA1 TYR 37 HB3 -0.20 0.01 -0.39 -0.04 2.98 2.35 1mndA1 TYR 37 HD2 0.13 0.12 -0.44 -0.04 7.15 6.92 1mndA1 TYR 37 HE2 0.12 0.03 -0.46 -0.04 6.85 6.50 1mndA1 ASN 38 H 0.24 0.15 0.05 -0.55 8.53 8.43 1mndA1 ASN 38 HA -0.28 0.44 0.72 -0.75 4.76 4.89 1mndA1 ASN 38 HB2 0.01 -0.07 -0.02 -0.04 2.88 2.75 1mndA1 ASN 38 HB3 -0.08 0.11 -0.44 -0.04 2.79 2.34 1mndA1 ASN 38 HD21 -1.01 -0.01 -0.42 -0.04 7.03 5.55 1mndA1 ASN 38 HD22 -0.43 0.58 0.10 -0.04 7.74 7.95 1mndA1 PRO 39 HA 0.28 0.06 0.49 -0.51 4.44 4.76 1mndA1 PRO 39 HB2 0.01 -0.00 0.12 -0.04 2.28 2.36 1mndA1 PRO 39 HB3 0.12 -0.00 0.08 -0.04 2.02 2.18 1mndA1 PRO 39 HG2 -0.11 0.05 -0.08 -0.04 2.03 1.85 1mndA1 PRO 39 HG3 -0.32 -0.04 -0.00 -0.04 2.03 1.62 1mndA1 PRO 39 HD2 -0.23 0.47 0.27 -0.04 3.68 4.15 1mndA1 PRO 39 HD3 -0.61 0.51 0.62 -0.04 3.65 4.13 1mndA1 ASP 40 H -0.04 0.21 0.01 -0.55 8.40 8.03 1mndA1 ASP 40 HA 0.01 0.22 0.69 -0.75 4.63 4.80 1mndA1 ASP 40 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 1mndA1 ASP 40 HB3 -0.04 0.02 0.18 -0.04 2.70 2.82 1mndA1 PRO 41 HA 0.01 0.10 0.13 -0.51 4.44 4.17 1mndA1 PRO 41 HB2 0.01 0.01 -0.15 -0.04 2.28 2.11 1mndA1 PRO 41 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 1mndA1 PRO 41 HG2 0.02 -0.01 0.03 -0.04 2.03 2.02 1mndA1 PRO 41 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 1mndA1 PRO 41 HD2 0.01 -0.02 0.18 -0.04 3.68 3.82 1mndA1 PRO 41 HD3 0.04 0.47 0.35 -0.04 3.65 4.46 1mndA1 ASP 42 H -0.01 -0.02 -0.63 -0.55 8.40 7.19 1mndA1 GLU 43 H -0.04 0.12 -0.15 -0.55 8.60 7.98 1mndA1 GLU 43 HA -0.06 0.11 0.83 -0.75 4.29 4.42 1mndA1 ARG 44 H -0.08 0.23 0.02 -0.55 8.46 8.08 1mndA1 ARG 44 HA -0.18 0.15 0.25 -0.75 4.34 3.81 1mndA1 ASP 45 H -0.14 0.02 -0.42 -0.55 8.40 7.32 1mndA1 ASP 45 HA -0.08 0.20 0.68 -0.75 4.63 4.67 1mndA1 ASP 45 HB2 -0.10 -0.09 -0.00 -0.04 2.71 2.48 1mndA1 ASP 45 HB3 -0.12 0.16 0.18 -0.04 2.70 2.88 1mndA1 SER 46 H -0.33 0.38 -0.41 -0.55 8.46 7.55 1mndA1 SER 46 HA -0.05 0.17 0.93 -0.75 4.49 4.80 1mndA1 SER 46 HB2 -0.12 0.06 0.12 -0.04 3.95 3.97 1mndA1 SER 46 HB3 -0.09 -0.04 0.00 -0.04 3.93 3.76 1mndA1 TYR 47 H 0.21 0.19 0.04 -0.55 8.29 8.18 1mndA1 TYR 47 HA -0.17 0.49 1.30 -0.75 4.56 5.42 1mndA1 TYR 47 HB2 0.12 -0.06 -0.08 -0.04 3.06 3.00 1mndA1 TYR 47 HB3 0.12 -0.06 0.16 -0.04 2.98 3.16 1mndA1 TYR 47 HD2 0.02 -0.03 -0.29 -0.04 7.15 6.81 1mndA1 TYR 47 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 1mndA1 GLU 48 H -0.47 0.63 0.37 -0.55 8.60 8.59 1mndA1 GLU 48 HA 0.11 0.13 0.73 -0.75 4.29 4.50 1mndA1 GLU 48 HB2 -0.28 -0.01 0.02 -0.04 2.09 1.78 1mndA1 GLU 48 HB3 -0.32 -0.03 -0.04 -0.04 1.99 1.56 1mndA1 GLU 48 HG2 0.15 -0.05 0.02 -0.04 2.34 2.42 1mndA1 GLU 48 HG3 0.21 0.07 0.03 -0.04 2.34 2.60 1mndA1 CYS 49 H 0.12 0.18 0.13 -0.55 8.50 8.37 1mndA1 CYS 49 HA -0.25 0.24 1.19 -0.75 4.58 5.01 1mndA1 CYS 49 HB2 -1.43 -0.02 0.07 -0.04 2.97 1.54 1mndA1 CYS 49 HB3 -0.28 -0.01 0.15 -0.04 2.97 2.79 1mndA1 GLY 50 H 0.05 0.86 0.27 -0.55 8.43 9.07 1mndA1 GLY 50 HA2 0.11 0.25 0.68 -0.51 4.01 4.54 1mndA1 GLY 50 HA3 0.07 -0.06 0.04 -0.51 4.01 3.56 1mndA1 GLU 51 H -0.06 0.26 0.13 -0.55 8.60 8.38 1mndA1 GLU 51 HA -0.70 0.24 0.92 -0.75 4.29 3.99 1mndA1 ILE 52 H -0.31 0.42 0.08 -0.55 8.25 7.89 1mndA1 ILE 52 HA 0.00 0.08 0.60 -0.75 4.18 4.12 1mndA1 ILE 52 HB 0.02 -0.08 -0.01 -0.04 1.89 1.78 1mndA1 ILE 52 HG12 -0.01 -0.03 -0.19 -0.04 1.49 1.23 1mndA1 ILE 52 HG13 0.07 0.08 -0.24 -0.04 1.21 1.08 1mndA1 ILE 52 HG23 -0.31 -0.02 -0.15 -0.04 0.93 0.40 1mndA1 ILE 52 HD13 0.31 -0.04 -0.09 -0.04 0.88 1.01 1mndA1 VAL 53 H 0.01 0.48 0.50 -0.55 8.24 8.68 1mndA1 VAL 53 HA -0.04 0.12 0.87 -0.75 4.13 4.32 1mndA1 SER 54 H 0.03 0.23 0.26 -0.55 8.46 8.43 1mndA1 SER 54 HA 0.03 0.23 0.81 -0.75 4.49 4.79 1mndA1 SER 54 HB2 0.01 0.06 0.05 -0.04 3.95 4.02 1mndA1 SER 54 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.81 1mndA1 GLU 55 H 0.02 0.27 0.16 -0.55 8.60 8.51 1mndA1 GLU 55 HA 0.03 0.00 0.68 -0.75 4.29 4.25 1mndA1 GLU 55 HB2 0.00 0.07 0.23 -0.04 2.09 2.35 1mndA1 GLU 55 HB3 0.14 -0.06 -0.28 -0.04 1.99 1.75 1mndA1 GLU 55 HG2 0.00 -0.11 -0.06 -0.04 2.34 2.13 1mndA1 GLU 55 HG3 -0.09 0.26 -0.39 -0.04 2.34 2.08 1mndA1 THR 56 H -0.07 0.38 0.22 -0.55 8.28 8.27 1mndA1 THR 56 HA -0.03 0.17 0.73 -0.75 4.39 4.51 1mndA1 SER 57 H -0.04 0.16 0.18 -0.55 8.46 8.22 1mndA1 SER 57 HA -0.05 0.14 0.37 -0.75 4.49 4.19 1mndA1 ASP 58 H -0.07 -0.08 -0.33 -0.55 8.40 7.37 1mndA1 ASP 58 HA -0.08 0.27 0.89 -0.75 4.63 4.95 1mndA1 ASP 58 HB2 -0.04 0.01 0.11 -0.04 2.71 2.75 1mndA1 ASP 58 HB3 -0.04 0.01 -0.01 -0.04 2.70 2.62 1mndA1 SER 59 H -0.15 0.15 -0.15 -0.55 8.46 7.77 1mndA1 SER 59 HA -0.21 -0.02 1.29 -0.75 4.49 4.80 1mndA1 SER 59 HB2 -0.02 0.00 -0.14 -0.04 3.95 3.76 1mndA1 SER 59 HB3 -0.05 -0.13 -0.11 -0.04 3.93 3.60 1mndA1 PHE 60 H 0.03 0.67 0.34 -0.55 8.34 8.83 1mndA1 PHE 60 HA 0.03 0.22 1.09 -0.75 4.62 5.20 1mndA1 PHE 60 HB2 0.06 0.01 0.05 -0.04 3.15 3.23 1mndA1 PHE 60 HB3 0.07 0.03 0.01 -0.04 3.06 3.13 1mndA1 PHE 60 HD2 -0.01 0.05 -0.00 -0.04 7.28 7.27 1mndA1 PHE 60 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 1mndA1 PHE 60 HZ -0.03 0.03 -0.05 -0.04 7.32 7.24 1mndA1 THR 61 H 0.25 0.59 0.34 -0.55 8.28 8.91 1mndA1 THR 61 HA 0.07 0.15 0.93 -0.75 4.39 4.79 1mndA1 THR 61 HB 0.04 -0.18 0.14 -0.04 4.32 4.28 1mndA1 THR 61 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.02 1mndA1 PHE 62 H -0.39 0.91 0.26 -0.55 8.34 8.57 1mndA1 PHE 62 HA -0.11 0.25 1.11 -0.75 4.62 5.12 1mndA1 PHE 62 HB2 -0.19 -0.05 -0.40 -0.04 3.15 2.47 1mndA1 PHE 62 HB3 -0.14 0.01 -0.53 -0.04 3.06 2.36 1mndA1 PHE 62 HD2 -0.26 -0.05 -0.44 -0.04 7.28 6.49 1mndA1 PHE 62 HE2 -0.35 -0.00 -0.39 -0.04 7.38 6.59 1mndA1 PHE 62 HZ 0.00 0.06 -0.23 -0.04 7.32 7.11 1mndA1 LYS 63 H -0.01 0.55 0.24 -0.55 8.42 8.64 1mndA1 LYS 63 HA -0.12 0.08 0.69 -0.75 4.32 4.21 1mndA1 LYS 63 HB2 -0.06 -0.01 0.26 -0.04 1.87 2.02 1mndA1 LYS 63 HB3 -0.03 0.12 0.06 -0.04 1.79 1.90 1mndA1 LYS 63 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 1mndA1 LYS 63 HG3 -0.06 0.05 0.07 -0.04 1.46 1.48 1mndA1 LYS 63 HD2 -0.06 -0.06 -0.02 -0.04 1.69 1.51 1mndA1 LYS 63 HD3 -0.06 0.06 0.05 -0.04 1.68 1.68 1mndA1 LYS 63 HE2 -0.04 0.01 0.01 -0.04 2.99 2.92 1mndA1 LYS 63 HE3 -0.03 0.02 0.01 -0.04 2.99 2.94 1mndA1 THR 64 H -0.19 0.06 0.03 -0.55 8.28 7.63 1mndA1 THR 64 HA -0.19 -0.04 0.15 -0.75 4.39 3.55 1mndA1 THR 64 HB -0.08 0.04 -0.22 -0.04 4.32 4.01 1mndA1 THR 64 HG23 0.06 -0.04 -0.25 -0.04 1.22 0.94 1mndA1 VAL 65 H 0.22 0.07 0.03 -0.55 8.24 8.02 1mndA1 VAL 65 HA 0.07 0.24 0.51 -0.75 4.13 4.20 1mndA1 GLN 68 HA -0.05 -0.08 0.23 -0.75 4.36 3.70 1mndA1 ASP 69 H -0.12 0.14 0.09 -0.55 8.40 7.95 1mndA1 ASP 69 HA -0.21 -0.09 0.82 -0.75 4.63 4.40 1mndA1 ASP 69 HB2 -0.09 0.03 -0.19 -0.04 2.71 2.42 1mndA1 ASP 69 HB3 -0.12 -0.04 0.17 -0.04 2.70 2.67 1mndA1 ARG 70 H -0.64 0.22 0.24 -0.55 8.46 7.73 1mndA1 ARG 70 HA -0.32 0.18 0.51 -0.75 4.34 3.96 1mndA1 GLN 71 H -0.24 0.24 0.21 -0.55 8.47 8.13 1mndA1 GLN 71 HA -0.00 0.19 0.88 -0.75 4.36 4.68 1mndA1 GLN 71 HB2 -0.07 0.02 -0.04 -0.04 2.15 2.02 1mndA1 GLN 71 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.05 1mndA1 GLN 71 HG2 0.03 -0.04 -0.18 -0.04 2.40 2.17 1mndA1 GLN 71 HG3 0.01 0.06 -0.01 -0.04 2.39 2.41 1mndA1 GLN 71 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1mndA1 GLN 71 HE22 -0.00 -0.04 -0.08 -0.04 7.69 7.53 1mndA1 VAL 72 H 0.25 0.78 0.29 -0.55 8.24 9.01 1mndA1 VAL 72 HA 0.18 0.15 0.87 -0.75 4.13 4.58 1mndA1 VAL 72 HB 0.37 0.03 -0.16 -0.04 2.12 2.32 1mndA1 VAL 72 HG13 0.31 -0.05 -0.16 -0.04 0.97 1.03 1mndA1 VAL 72 HG23 0.15 0.06 -0.40 -0.04 0.95 0.71 1mndA1 LYS 73 H 0.09 0.18 0.10 -0.55 8.42 8.24 1mndA1 LYS 73 HA 0.02 0.03 0.40 -0.75 4.32 4.02 1mndA1 LYS 73 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1mndA1 LYS 73 HB3 0.05 0.04 0.14 -0.04 1.79 1.99 1mndA1 LYS 73 HG2 0.04 0.13 -0.11 -0.04 1.46 1.47 1mndA1 LYS 73 HG3 0.05 -0.50 -0.79 -0.04 1.46 0.18 1mndA1 LYS 73 HD2 0.01 -0.19 0.00 -0.04 1.69 1.47 1mndA1 LYS 73 HD3 -0.02 0.18 0.10 -0.04 1.68 1.91 1mndA1 LYS 73 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1mndA1 LYS 73 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1mndA1 LYS 74 H -0.09 0.47 0.48 -0.55 8.42 8.72 1mndA1 LYS 74 HA 0.17 0.05 0.40 -0.75 4.32 4.19 1mndA1 LYS 74 HB2 -0.15 0.01 0.18 -0.04 1.87 1.87 1mndA1 LYS 74 HB3 -0.20 0.05 0.05 -0.04 1.79 1.65 1mndA1 LYS 74 HG2 -1.84 0.00 -0.22 -0.04 1.46 -0.63 1mndA1 LYS 74 HG3 -0.45 -0.16 -0.11 -0.04 1.46 0.70 1mndA1 LYS 74 HD2 -0.29 -0.23 -0.81 -0.04 1.69 0.31 1mndA1 LYS 74 HD3 -0.30 0.03 -0.16 -0.04 1.68 1.21 1mndA1 LYS 74 HE2 -0.66 -0.05 -0.13 -0.04 2.99 2.11 1mndA1 LYS 74 HE3 -0.70 0.08 -0.21 -0.04 2.99 2.12 1mndA1 ASP 75 H -0.00 0.15 0.04 -0.55 8.40 8.04 1mndA1 ASP 75 HA 0.05 0.07 0.18 -0.75 4.63 4.17 1mndA1 ASP 75 HB2 0.02 -0.04 -0.02 -0.04 2.71 2.63 1mndA1 ASP 75 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 1mndA1 ASP 76 H 0.07 0.08 -1.00 -0.55 8.40 7.00 1mndA1 ASP 76 HA 0.06 0.27 0.91 -0.75 4.63 5.11 1mndA1 ASP 76 HB2 0.05 0.01 0.21 -0.04 2.71 2.95 1mndA1 ASP 76 HB3 0.05 -0.05 -0.11 -0.04 2.70 2.54 1mndA1 ALA 77 H 0.12 1.33 0.38 -0.55 8.40 9.68 1mndA1 ALA 77 HA 0.07 -0.02 0.43 -0.75 4.34 4.06 1mndA1 ALA 77 HB3 0.20 -0.04 0.04 -0.04 1.41 1.57 1mndA1 ASN 78 H -0.06 0.13 0.05 -0.55 8.53 8.11 1mndA1 ASN 78 HA -0.03 0.18 0.76 -0.75 4.76 4.92 1mndA1 ASN 78 HB2 0.08 0.06 0.08 -0.04 2.88 3.06 1mndA1 ASN 78 HB3 0.07 -0.09 0.22 -0.04 2.79 2.95 1mndA1 ASN 78 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 1mndA1 ASN 78 HD22 0.02 0.36 0.14 -0.04 7.74 8.21 1mndA1 GLN 79 H -0.25 0.21 -0.09 -0.55 8.47 7.79 1mndA1 GLN 79 HA -0.30 -0.02 0.31 -0.75 4.36 3.59 1mndA1 GLN 79 HB2 -1.04 -0.01 -0.07 -0.04 2.15 0.98 1mndA1 GLN 79 HB3 -0.58 0.15 -0.08 -0.04 2.02 1.47 1mndA1 GLN 79 HG2 -0.66 0.11 0.03 -0.04 2.40 1.85 1mndA1 GLN 79 HG3 -0.53 -0.12 -0.02 -0.04 2.39 1.68 1mndA1 GLN 79 HE21 -0.09 0.03 -0.07 -0.04 6.97 6.80 1mndA1 GLN 79 HE22 -0.26 0.00 -0.10 -0.04 7.69 7.29 1mndA1 ARG 80 H -0.23 0.08 -0.19 -0.55 8.46 7.57 1mndA1 ARG 80 HA 0.45 0.07 0.53 -0.75 4.34 4.63 1mndA1 ARG 80 HB2 -0.98 -0.05 -0.06 -0.04 1.90 0.77 1mndA1 ARG 80 HB3 -0.21 -0.05 -0.03 -0.04 1.80 1.47 1mndA1 ARG 80 HG2 0.02 0.30 -0.11 -0.04 1.67 1.84 1mndA1 ARG 80 HG3 -0.13 -0.03 0.01 -0.04 1.67 1.47 1mndA1 ARG 80 HD2 -1.05 -0.04 -0.04 -0.04 3.22 2.05 1mndA1 ARG 80 HD3 -0.53 -0.00 -0.06 -0.04 3.22 2.59 1mndA1 ASN 81 H 0.41 0.11 0.11 -0.55 8.53 8.62 1mndA1 ASN 81 HA 0.36 0.14 0.62 -0.75 4.76 5.13 1mndA1 ASN 81 HB2 0.20 -0.02 0.09 -0.04 2.88 3.11 1mndA1 ASN 81 HB3 0.07 0.08 -0.02 -0.04 2.79 2.88 1mndA1 ASN 81 HD21 -0.07 0.33 0.07 -0.04 7.03 7.32 1mndA1 ASN 81 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.72 1mndA1 PRO 82 HA 0.12 0.02 0.56 -0.51 4.44 4.63 1mndA1 PRO 82 HB2 0.13 -0.05 0.07 -0.04 2.28 2.39 1mndA1 PRO 82 HB3 0.13 0.13 0.13 -0.04 2.02 2.36 1mndA1 PRO 82 HG2 0.40 0.04 0.13 -0.04 2.03 2.56 1mndA1 PRO 82 HG3 0.21 0.10 0.11 -0.04 2.03 2.41 1mndA1 PRO 82 HD2 0.20 0.02 0.26 -0.04 3.68 4.13 1mndA1 PRO 82 HD3 0.30 0.28 0.25 -0.04 3.65 4.43 1mndA1 ILE 83 H 0.05 0.20 0.21 -0.55 8.25 8.16 1mndA1 ILE 83 HA 0.10 0.07 0.33 -0.75 4.18 3.93 1mndA1 ILE 83 HB -0.01 -0.04 0.14 -0.04 1.89 1.95 1mndA1 ILE 83 HG12 -0.05 -0.01 0.09 -0.04 1.49 1.47 1mndA1 ILE 83 HG13 -0.04 0.03 0.04 -0.04 1.21 1.20 1mndA1 ILE 83 HG23 -0.00 0.03 -0.20 -0.04 0.93 0.72 1mndA1 ILE 83 HD13 0.08 0.01 0.06 -0.04 0.88 0.99 1mndA1 LYS 84 H 0.00 0.03 -0.57 -0.55 8.42 7.33 1mndA1 LYS 84 HA -0.05 0.11 0.40 -0.75 4.32 4.02 1mndA1 LYS 84 HB2 -0.12 0.02 0.03 -0.04 1.87 1.76 1mndA1 LYS 84 HB3 -0.13 -0.08 0.00 -0.04 1.79 1.54 1mndA1 LYS 84 HG2 -0.58 0.11 -0.55 -0.04 1.46 0.40 1mndA1 LYS 84 HG3 -0.29 0.01 -0.18 -0.04 1.46 0.96 1mndA1 LYS 84 HD2 -0.26 -0.02 -0.04 -0.04 1.69 1.33 1mndA1 LYS 84 HD3 -0.62 -0.02 -0.04 -0.04 1.68 0.95 1mndA1 LYS 84 HE2 -0.81 0.03 -0.09 -0.04 2.99 2.08 1mndA1 LYS 84 HE3 -0.30 -0.00 -0.06 -0.04 2.99 2.59 1mndA1 PHE 85 H 0.10 0.79 0.00 -0.55 8.34 8.68 1mndA1 PHE 85 HA -0.00 0.05 0.33 -0.75 4.62 4.25 1mndA1 PHE 85 HB2 0.04 0.26 -0.03 -0.04 3.15 3.37 1mndA1 PHE 85 HB3 0.02 -0.09 -0.11 -0.04 3.06 2.84 1mndA1 PHE 85 HD2 -0.01 0.03 0.02 -0.04 7.28 7.29 1mndA1 PHE 85 HE2 -0.06 0.13 0.04 -0.04 7.38 7.45 1mndA1 PHE 85 HZ -0.07 0.04 0.02 -0.04 7.32 7.27 1mndA1 ASP 86 H 0.14 0.07 -0.43 -0.55 8.40 7.63 1mndA1 ASP 86 HA 0.03 -0.06 0.29 -0.75 4.63 4.14 1mndA1 ASP 86 HB2 0.05 0.29 0.22 -0.04 2.71 3.22 1mndA1 ASP 86 HB3 -0.07 -0.00 0.05 -0.04 2.70 2.63 1mndA1 GLY 87 H 0.01 0.19 0.33 -0.55 8.43 8.41 1mndA1 GLY 87 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 1mndA1 GLY 87 HA3 -0.02 0.15 0.58 -0.51 4.01 4.21 1mndA1 VAL 88 H 0.05 0.42 0.10 -0.55 8.24 8.27 1mndA1 VAL 88 HA 0.04 0.02 0.39 -0.75 4.13 3.82 1mndA1 VAL 88 HB 0.07 -0.07 0.04 -0.04 2.12 2.13 1mndA1 VAL 88 HG13 0.12 0.06 0.07 -0.04 0.97 1.19 1mndA1 VAL 88 HG23 0.10 0.01 -0.11 -0.04 0.95 0.90 1mndA1 GLU 89 H 0.06 0.14 0.23 -0.55 8.60 8.48 1mndA1 GLU 89 HA 0.04 0.19 0.49 -0.75 4.29 4.25 1mndA1 GLU 89 HB2 0.14 0.00 0.05 -0.04 2.09 2.24 1mndA1 GLU 89 HB3 0.09 0.03 0.25 -0.04 1.99 2.32 1mndA1 GLU 89 HG2 0.02 0.14 0.10 -0.04 2.34 2.55 1mndA1 GLU 89 HG3 0.03 -0.10 0.13 -0.04 2.34 2.36 1mndA1 ASP 90 H 0.07 0.03 -0.37 -0.55 8.40 7.59 1mndA1 ASP 90 HA 0.12 0.49 0.82 -0.75 4.63 5.30 1mndA1 ASP 90 HB2 0.09 0.09 -0.06 -0.04 2.71 2.80 1mndA1 ASP 90 HB3 0.05 -0.02 0.15 -0.04 2.70 2.83 1mndA1 MET 91 H 0.03 0.60 0.15 -0.55 8.47 8.70 1mndA1 MET 91 HA 0.01 0.05 0.30 -0.75 4.52 4.13 1mndA1 MET 91 HB2 0.01 0.10 0.12 -0.04 2.15 2.34 1mndA1 MET 91 HB3 -0.01 0.03 -0.05 -0.04 2.03 1.97 1mndA1 MET 91 HG2 -0.00 -0.04 0.04 -0.04 2.63 2.58 1mndA1 MET 91 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 1mndA1 MET 91 HE3 0.03 0.01 -0.09 -0.04 2.10 2.01 1mndA1 SER 92 H -0.01 0.04 -0.64 -0.55 8.46 7.31 1mndA1 SER 92 HA -0.03 0.08 0.25 -0.75 4.49 4.04 1mndA1 SER 92 HB2 -0.02 0.01 -0.07 -0.04 3.95 3.83 1mndA1 SER 92 HB3 -0.02 0.09 0.01 -0.04 3.93 3.97 1mndA1 GLU 93 H 0.02 0.25 -0.67 -0.55 8.60 7.65 1mndA1 GLU 93 HA 0.04 0.15 0.55 -0.75 4.29 4.28 1mndA1 GLU 93 HB2 0.08 0.17 0.07 -0.04 2.09 2.37 1mndA1 GLU 93 HB3 0.19 -0.07 -0.07 -0.04 1.99 2.00 1mndA1 GLU 93 HG2 0.07 -0.00 0.00 -0.04 2.34 2.37 1mndA1 GLU 93 HG3 0.04 -0.02 -0.10 -0.04 2.34 2.21 1mndA1 LEU 94 H -0.06 0.34 -0.11 -0.55 8.37 8.00 1mndA1 LEU 94 HA -0.73 -0.05 0.47 -0.75 4.35 3.29 1mndA1 LEU 94 HB2 -0.13 0.04 -0.23 -0.04 1.64 1.28 1mndA1 LEU 94 HB3 -0.23 -0.11 -0.02 -0.04 1.64 1.23 1mndA1 LEU 94 HG -0.04 0.23 0.19 -0.04 1.64 1.97 1mndA1 LEU 94 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1mndA1 LEU 94 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1mndA1 SER 95 H -1.28 0.04 0.16 -0.55 8.46 6.84 1mndA1 SER 95 HA -0.32 0.23 0.53 -0.75 4.49 4.18 1mndA1 SER 95 HB2 -0.80 -0.02 0.06 -0.04 3.95 3.15 1mndA1 SER 95 HB3 -0.29 0.05 0.10 -0.04 3.93 3.75 1mndA1 TYR 96 H -0.29 0.02 -0.18 -0.55 8.29 7.29 1mndA1 TYR 96 HA -0.05 0.21 0.74 -0.75 4.56 4.71 1mndA1 TYR 96 HB2 -0.03 -0.09 -0.03 -0.04 3.06 2.87 1mndA1 TYR 96 HB3 -0.00 0.05 -0.16 -0.04 2.98 2.82 1mndA1 TYR 96 HD2 -0.01 0.03 -0.29 -0.04 7.15 6.84 1mndA1 TYR 96 HE2 0.02 0.05 -0.05 -0.04 6.85 6.83 1mndA1 LEU 97 H 0.07 0.26 0.02 -0.55 8.37 8.17 1mndA1 LEU 97 HA 0.01 0.18 1.17 -0.75 4.35 4.96 1mndA1 ASN 98 H -0.02 0.15 0.15 -0.55 8.53 8.26 1mndA1 ASN 98 HA -0.01 0.19 0.31 -0.75 4.76 4.49 1mndA1 ASN 98 HB2 -0.03 -0.06 0.17 -0.04 2.88 2.91 1mndA1 ASN 98 HB3 0.00 0.24 0.07 -0.04 2.79 3.07 1mndA1 ASN 98 HD21 0.00 0.07 -0.21 -0.04 7.03 6.85 1mndA1 ASN 98 HD22 0.01 0.14 -0.16 -0.04 7.74 7.69 1mndA1 GLU 99 H -0.05 0.22 0.09 -0.55 8.60 8.31 1mndA1 GLU 99 HA -0.06 0.10 0.48 -0.75 4.29 4.05 1mndA1 GLU 99 HB2 -0.03 0.02 0.13 -0.04 2.09 2.16 1mndA1 GLU 99 HB3 -0.07 0.01 -0.13 -0.04 1.99 1.77 1mndA1 GLU 99 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 1mndA1 GLU 99 HG3 -0.05 0.01 0.01 -0.04 2.34 2.26 1mndA1 PRO 100 HA -0.47 0.12 0.31 -0.51 4.44 3.89 1mndA1 PRO 100 HB2 -1.29 0.06 -0.04 -0.04 2.28 0.97 1mndA1 PRO 100 HB3 -1.96 0.07 0.01 -0.04 2.02 0.11 1mndA1 PRO 100 HG2 -0.33 -0.05 -0.01 -0.04 2.03 1.60 1mndA1 PRO 100 HG3 -0.48 0.17 0.00 -0.04 2.03 1.67 1mndA1 PRO 100 HD2 -0.17 -0.10 -0.00 -0.04 3.68 3.36 1mndA1 PRO 100 HD3 -0.25 0.20 0.10 -0.04 3.65 3.66 1mndA1 ALA 101 H -0.34 0.11 -0.24 -0.55 8.40 7.39 1mndA1 ALA 101 HA -0.22 -0.01 0.31 -0.75 4.34 3.66 1mndA1 ALA 101 HB3 0.03 -0.01 0.09 -0.04 1.41 1.49 1mndA1 VAL 102 H -0.08 0.79 -0.06 -0.55 8.24 8.34 1mndA1 VAL 102 HA -0.03 0.01 0.40 -0.75 4.13 3.76 1mndA1 VAL 102 HB -0.01 0.04 0.10 -0.04 2.12 2.21 1mndA1 VAL 102 HG13 0.02 0.00 -0.03 -0.04 0.97 0.91 1mndA1 VAL 102 HG23 -0.01 0.01 0.04 -0.04 0.95 0.96 1mndA1 PHE 103 H -0.02 0.74 -0.20 -0.55 8.34 8.32 1mndA1 PHE 103 HA -0.12 -0.04 0.30 -0.75 4.62 4.01 1mndA1 PHE 103 HB2 -0.16 -0.01 0.05 -0.04 3.15 2.98 1mndA1 PHE 103 HB3 -0.30 0.05 0.17 -0.04 3.06 2.95 1mndA1 PHE 103 HD2 -0.14 -0.01 0.00 -0.04 7.28 7.10 1mndA1 PHE 103 HE2 -0.07 -0.00 -0.01 -0.04 7.38 7.26 1mndA1 PHE 103 HZ -0.05 0.08 -0.06 -0.04 7.32 7.25 1mndA1 HIS 104 H -0.25 0.74 -0.02 -0.55 8.41 8.33 1mndA1 HIS 104 HA -0.55 -0.00 0.45 -0.75 4.63 3.77 1mndA1 HIS 104 HB2 -0.80 -0.02 0.04 -0.04 3.26 2.44 1mndA1 HIS 104 HB3 -0.16 0.06 0.12 -0.04 3.20 3.18 1mndA1 HIS 104 HD2 0.38 -0.01 -0.03 -0.04 6.97 7.27 1mndA1 HIS 104 HE1 0.07 0.02 -0.00 -0.04 7.75 7.79 1mndA1 ASN 105 H -0.12 0.45 -0.10 -0.55 8.53 8.22 1mndA1 ASN 105 HA -0.21 -0.04 0.28 -0.75 4.76 4.03 1mndA1 ASN 105 HB2 -0.05 0.02 0.10 -0.04 2.88 2.91 1mndA1 ASN 105 HB3 -0.05 0.11 -0.02 -0.04 2.79 2.79 1mndA1 ASN 105 HD21 0.02 0.01 0.00 -0.04 7.03 7.03 1mndA1 ASN 105 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.64 1mndA1 LEU 106 H -0.11 0.39 -0.24 -0.55 8.37 7.87 1mndA1 LEU 106 HA -0.04 0.09 0.43 -0.75 4.35 4.08 1mndA1 LEU 106 HB2 -0.01 0.12 0.13 -0.04 1.64 1.84 1mndA1 LEU 106 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 1mndA1 LEU 106 HG -0.00 -0.07 -0.06 -0.04 1.64 1.47 1mndA1 LEU 106 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1mndA1 LEU 106 HD23 0.04 0.04 -0.06 -0.04 0.89 0.87 1mndA1 ARG 107 H -0.28 0.38 -0.39 -0.55 8.46 7.62 1mndA1 ARG 107 HA -0.10 -0.03 0.16 -0.75 4.34 3.62 1mndA1 ARG 107 HB2 -0.69 0.11 0.19 -0.04 1.90 1.47 1mndA1 ARG 107 HB3 -0.22 0.11 0.27 -0.04 1.80 1.92 1mndA1 ARG 107 HG2 -0.07 -0.03 -0.04 -0.04 1.67 1.49 1mndA1 ARG 107 HG3 -0.29 -0.03 0.03 -0.04 1.67 1.35 1mndA1 ARG 107 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 1mndA1 ARG 107 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 1mndA1 VAL 108 H -0.26 0.71 0.09 -0.55 8.24 8.23 1mndA1 VAL 108 HA -0.10 -0.03 0.36 -0.75 4.13 3.61 1mndA1 VAL 108 HB -0.20 0.11 0.10 -0.04 2.12 2.09 1mndA1 VAL 108 HG13 -0.09 0.03 -0.33 -0.04 0.97 0.55 1mndA1 VAL 108 HG23 -0.43 -0.01 -0.04 -0.04 0.95 0.42 1mndA1 ARG 109 H -0.09 0.53 -0.19 -0.55 8.46 8.16 1mndA1 ARG 109 HA -0.06 -0.01 0.33 -0.75 4.34 3.84 1mndA1 ARG 109 HB2 -0.02 0.04 0.17 -0.04 1.90 2.05 1mndA1 ARG 109 HB3 -0.04 0.08 0.14 -0.04 1.80 1.95 1mndA1 ARG 109 HG2 -0.05 -0.15 0.08 -0.04 1.67 1.50 1mndA1 ARG 109 HG3 -0.06 0.43 0.13 -0.04 1.67 2.13 1mndA1 ARG 109 HD2 -0.02 0.09 -0.10 -0.04 3.22 3.14 1mndA1 ARG 109 HD3 -0.02 -0.08 -0.01 -0.04 3.22 3.07 1mndA1 TYR 110 H 0.06 1.09 -0.06 -0.55 8.29 8.83 1mndA1 TYR 110 HA -0.08 -0.09 0.11 -0.75 4.56 3.75 1mndA1 TYR 110 HB2 -0.08 0.11 -0.04 -0.04 3.06 3.01 1mndA1 TYR 110 HB3 -0.07 0.08 0.03 -0.04 2.98 2.98 1mndA1 TYR 110 HD2 -0.06 0.01 -0.16 -0.04 7.15 6.90 1mndA1 TYR 110 HE2 -0.05 -0.04 -0.34 -0.04 6.85 6.38 1mndA1 ASN 111 H -0.02 0.76 -0.09 -0.55 8.53 8.64 1mndA1 ASN 111 HA -0.14 -0.03 0.50 -0.75 4.76 4.33 1mndA1 ASN 111 HB2 -0.03 0.13 0.13 -0.04 2.88 3.06 1mndA1 ASN 111 HB3 -0.03 -0.11 0.12 -0.04 2.79 2.72 1mndA1 ASN 111 HD21 0.01 -0.13 -0.09 -0.04 7.03 6.78 1mndA1 ASN 111 HD22 -0.01 0.00 -0.14 -0.04 7.74 7.55 1mndA1 GLN 112 H -0.10 0.45 -0.39 -0.55 8.47 7.88 1mndA1 GLN 112 HA -0.07 0.02 0.65 -0.75 4.36 4.21 1mndA1 GLN 112 HB2 -0.07 0.14 0.11 -0.04 2.15 2.29 1mndA1 GLN 112 HB3 -0.06 0.01 -0.00 -0.04 2.02 1.92 1mndA1 GLN 112 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.28 1mndA1 GLN 112 HG3 -0.05 0.04 -0.03 -0.04 2.39 2.31 1mndA1 GLN 112 HE21 -0.05 -0.27 0.25 -0.04 6.97 6.86 1mndA1 GLN 112 HE22 -0.05 0.08 0.12 -0.04 7.69 7.79 1mndA1 ASP 113 H -0.23 0.37 -0.37 -0.55 8.40 7.62 1mndA1 ASP 113 HA -0.31 0.00 0.29 -0.75 4.63 3.86 1mndA1 ASP 113 HB2 -0.07 0.24 -0.27 -0.04 2.71 2.57 1mndA1 ASP 113 HB3 -0.10 -0.12 0.21 -0.04 2.70 2.65 1mndA1 LEU 114 H -0.12 0.67 -0.14 -0.55 8.37 8.24 1mndA1 LEU 114 HA -0.09 0.18 0.81 -0.75 4.35 4.50 1mndA1 LEU 114 HB2 -0.06 -0.07 0.17 -0.04 1.64 1.63 1mndA1 LEU 114 HB3 -0.06 0.04 0.06 -0.04 1.64 1.64 1mndA1 LEU 114 HG -0.07 0.03 -0.28 -0.04 1.64 1.28 1mndA1 LEU 114 HD13 -0.07 -0.02 -0.25 -0.04 0.93 0.55 1mndA1 LEU 114 HD23 -0.07 0.02 -0.21 -0.04 0.89 0.59 1mndA1 ILE 115 H -0.17 0.18 -0.21 -0.55 8.25 7.51 1mndA1 ILE 115 HA 0.01 0.07 0.31 -0.75 4.18 3.82 1mndA1 ILE 115 HB -0.32 0.02 -0.07 -0.04 1.89 1.48 1mndA1 ILE 115 HG12 -0.30 0.10 0.03 -0.04 1.49 1.28 1mndA1 ILE 115 HG13 -0.81 -0.08 -0.05 -0.04 1.21 0.22 1mndA1 ILE 115 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1mndA1 ILE 115 HD13 -0.53 -0.03 -0.04 -0.04 0.88 0.25 1mndA1 TYR 116 H -0.19 0.08 -0.07 -0.55 8.29 7.56 1mndA1 TYR 116 HA -0.14 0.32 0.90 -0.75 4.56 4.89 1mndA1 TYR 116 HB2 -0.22 0.29 -0.22 -0.04 3.06 2.86 1mndA1 TYR 116 HB3 -0.26 -0.10 -0.28 -0.04 2.98 2.31 1mndA1 TYR 116 HD2 -0.31 0.16 -0.05 -0.04 7.15 6.91 1mndA1 TYR 116 HE2 -0.30 0.02 -0.03 -0.04 6.85 6.49 1mndA1 THR 117 H -0.05 0.42 0.23 -0.55 8.28 8.33 1mndA1 THR 117 HA -0.07 0.13 0.56 -0.75 4.39 4.25 1mndA1 THR 117 HB -0.02 -0.08 -0.01 -0.04 4.32 4.17 1mndA1 THR 117 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1mndA1 TYR 118 H 0.04 0.92 0.37 -0.55 8.29 9.07 1mndA1 TYR 118 HA 0.03 0.04 0.97 -0.75 4.56 4.84 1mndA1 TYR 118 HB2 -0.02 -0.07 0.30 -0.04 3.06 3.23 1mndA1 TYR 118 HB3 -0.06 0.23 -0.03 -0.04 2.98 3.08 1mndA1 TYR 118 HD2 0.03 0.18 -0.12 -0.04 7.15 7.19 1mndA1 TYR 118 HE2 0.05 0.03 -0.08 -0.04 6.85 6.81 1mndA1 SER 119 H -0.04 0.40 0.08 -0.55 8.46 8.35 1mndA1 SER 119 HA -0.08 -0.02 0.95 -0.75 4.49 4.58 1mndA1 SER 119 HB2 -0.08 0.13 0.12 -0.04 3.95 4.07 1mndA1 SER 119 HB3 0.03 -0.02 0.04 -0.04 3.93 3.93 1mndA1 GLY 120 H -0.12 0.05 -0.11 -0.55 8.43 7.71 1mndA1 GLY 120 HA2 -0.14 0.05 0.29 -0.51 4.01 3.70 1mndA1 GLY 120 HA3 -0.30 0.10 0.51 -0.51 4.01 3.81 1mndA1 LEU 121 H -0.17 0.16 0.21 -0.55 8.37 8.02 1mndA1 LEU 121 HA -0.03 0.06 0.24 -0.75 4.35 3.86 1mndA1 LEU 121 HB2 0.09 0.01 0.07 -0.04 1.64 1.77 1mndA1 LEU 121 HB3 0.05 0.01 0.13 -0.04 1.64 1.78 1mndA1 LEU 121 HG 0.01 0.01 0.12 -0.04 1.64 1.74 1mndA1 LEU 121 HD13 0.04 0.02 0.02 -0.04 0.93 0.96 1mndA1 LEU 121 HD23 -0.04 -0.05 0.04 -0.04 0.89 0.80 1mndA1 PHE 122 H -0.39 0.14 -0.30 -0.55 8.34 7.24 1mndA1 PHE 122 HA 0.22 0.06 0.75 -0.75 4.62 4.90 1mndA1 PHE 122 HB2 0.25 0.26 0.16 -0.04 3.15 3.78 1mndA1 PHE 122 HB3 0.34 -0.11 0.11 -0.04 3.06 3.36 1mndA1 PHE 122 HD2 0.12 -0.09 -0.15 -0.04 7.28 7.11 1mndA1 PHE 122 HE2 0.15 -0.05 -0.02 -0.04 7.38 7.41 1mndA1 PHE 122 HZ 0.12 0.04 -0.15 -0.04 7.32 7.29 1mndA1 LEU 123 H 0.39 0.35 0.15 -0.55 8.37 8.72 1mndA1 LEU 123 HA 0.07 0.13 0.77 -0.75 4.35 4.56 1mndA1 LEU 123 HB2 0.08 0.03 -0.10 -0.04 1.64 1.61 1mndA1 LEU 123 HB3 0.15 -0.07 0.02 -0.04 1.64 1.70 1mndA1 LEU 123 HG 0.07 0.04 -0.55 -0.04 1.64 1.17 1mndA1 LEU 123 HD13 -0.43 0.01 -0.21 -0.04 0.93 0.26 1mndA1 LEU 123 HD23 -0.07 -0.03 -0.21 -0.04 0.89 0.54 1mndA1 VAL 124 H 0.03 1.02 0.45 -0.55 8.24 9.19 1mndA1 VAL 124 HA 0.09 0.22 1.00 -0.75 4.13 4.69 1mndA1 VAL 124 HB 0.04 0.06 0.13 -0.04 2.12 2.30 1mndA1 VAL 124 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1mndA1 VAL 124 HG23 0.17 -0.02 -0.07 -0.04 0.95 0.99 1mndA1 ALA 125 H -0.02 0.46 0.12 -0.55 8.40 8.41 1mndA1 ALA 125 HA -0.20 0.43 0.95 -0.75 4.34 4.77 1mndA1 ALA 125 HB3 -0.10 -0.04 -0.12 -0.04 1.41 1.11 1mndA1 VAL 126 H -0.16 0.48 0.07 -0.55 8.24 8.09 1mndA1 VAL 126 HA -0.18 0.09 0.60 -0.75 4.13 3.89 1mndA1 VAL 126 HB -0.20 0.05 0.03 -0.04 2.12 1.96 1mndA1 VAL 126 HG13 -0.44 0.01 -0.12 -0.04 0.97 0.37 1mndA1 VAL 126 HG23 -0.11 0.00 -0.12 -0.04 0.95 0.68 1mndA1 ASN 127 H -0.22 0.50 0.33 -0.55 8.53 8.60 1mndA1 ASN 127 HA -0.24 0.10 0.68 -0.75 4.76 4.54 1mndA1 ASN 127 HB2 -0.35 0.38 0.25 -0.04 2.88 3.12 1mndA1 ASN 127 HB3 -0.58 -0.13 0.17 -0.04 2.79 2.22 1mndA1 ASN 127 HD21 -0.85 -0.19 -0.03 -0.04 7.03 5.92 1mndA1 ASN 127 HD22 -0.66 0.33 0.04 -0.04 7.74 7.41 1mndA1 PRO 128 HA 0.17 0.14 0.49 -0.51 4.44 4.73 1mndA1 PRO 128 HB2 -0.02 0.08 0.08 -0.04 2.28 2.38 1mndA1 PRO 128 HB3 -0.05 0.05 0.04 -0.04 2.02 2.01 1mndA1 PRO 128 HG2 -0.07 -0.07 0.15 -0.04 2.03 2.00 1mndA1 PRO 128 HG3 -0.09 0.03 0.08 -0.04 2.03 2.01 1mndA1 PRO 128 HD2 -0.20 -0.04 0.26 -0.04 3.68 3.66 1mndA1 PRO 128 HD3 -0.15 0.41 0.26 -0.04 3.65 4.13 1mndA1 PHE 129 H -0.19 0.09 -0.01 -0.55 8.34 7.67 1mndA1 PHE 129 HA 0.01 -0.05 0.19 -0.75 4.62 4.03 1mndA1 PHE 129 HB2 0.05 0.47 -0.37 -0.04 3.15 3.27 1mndA1 PHE 129 HB3 0.02 -0.08 0.02 -0.04 3.06 2.98 1mndA1 PHE 129 HD2 0.01 0.13 -0.11 -0.04 7.28 7.28 1mndA1 PHE 129 HE2 -0.01 -0.08 0.03 -0.04 7.38 7.28 1mndA1 PHE 129 HZ -0.01 0.05 0.02 -0.04 7.32 7.34 1mndA1 LYS 130 H 0.05 0.19 -0.01 -0.55 8.42 8.09 1mndA1 LYS 130 HA 0.05 -0.00 0.47 -0.75 4.32 4.09 1mndA1 LYS 130 HB2 0.05 0.13 -0.13 -0.04 1.87 1.88 1mndA1 LYS 130 HB3 0.02 -0.01 -0.43 -0.04 1.79 1.33 1mndA1 LYS 130 HG2 -0.02 0.33 -0.37 -0.04 1.46 1.35 1mndA1 LYS 130 HG3 -0.00 -0.11 0.03 -0.04 1.46 1.34 1mndA1 LYS 130 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.51 1mndA1 LYS 130 HD3 -0.06 0.01 -0.12 -0.04 1.68 1.47 1mndA1 LYS 130 HE2 -0.04 0.10 0.02 -0.04 2.99 3.02 1mndA1 LYS 130 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 1mndA1 ARG 131 H 0.01 0.11 0.11 -0.55 8.46 8.14 1mndA1 ARG 131 HA 0.02 0.06 0.51 -0.75 4.34 4.18 1mndA1 ILE 132 H -0.00 0.16 0.14 -0.55 8.25 7.99 1mndA1 ILE 132 HA -0.19 0.20 0.62 -0.75 4.18 4.05 1mndA1 ILE 132 HB -0.13 -0.08 0.09 -0.04 1.89 1.72 1mndA1 ILE 132 HG12 -0.11 0.07 0.10 -0.04 1.49 1.50 1mndA1 ILE 132 HG13 -0.09 -0.02 -0.52 -0.04 1.21 0.54 1mndA1 ILE 132 HG23 -0.22 0.01 -0.13 -0.04 0.93 0.56 1mndA1 ILE 132 HD13 -0.13 0.05 0.03 -0.04 0.88 0.79 1mndA1 PRO 133 HA -0.09 0.03 0.07 -0.51 4.44 3.94 1mndA1 PRO 133 HB2 -0.31 0.00 0.21 -0.04 2.28 2.15 1mndA1 PRO 133 HB3 -0.12 -0.01 0.11 -0.04 2.02 1.96 1mndA1 PRO 133 HG2 -0.76 0.08 0.07 -0.04 2.03 1.37 1mndA1 PRO 133 HG3 -0.25 0.03 0.04 -0.04 2.03 1.81 1mndA1 PRO 133 HD2 -0.97 0.23 0.09 -0.04 3.68 2.98 1mndA1 PRO 133 HD3 -0.34 0.18 0.14 -0.04 3.65 3.59 1mndA1 ILE 134 H -0.40 0.78 0.21 -0.55 8.25 8.30 1mndA1 ILE 134 HA -0.00 0.11 0.69 -0.75 4.18 4.22 1mndA1 ILE 134 HB -0.30 -0.03 0.19 -0.04 1.89 1.70 1mndA1 ILE 134 HG12 -0.43 0.04 -0.07 -0.04 1.49 0.99 1mndA1 ILE 134 HG13 -1.48 -0.01 0.03 -0.04 1.21 -0.29 1mndA1 ILE 134 HG23 -0.06 0.03 -0.19 -0.04 0.93 0.66 1mndA1 ILE 134 HD13 -0.41 -0.00 0.04 -0.04 0.88 0.47 1mndA1 TYR 135 H 0.09 0.09 -0.48 -0.55 8.29 7.44 1mndA1 TYR 135 HA 0.48 0.25 0.84 -0.75 4.56 5.37 1mndA1 TYR 135 HB2 0.13 -0.02 0.09 -0.04 3.06 3.22 1mndA1 TYR 135 HB3 0.31 0.03 0.10 -0.04 2.98 3.38 1mndA1 TYR 135 HD2 -0.31 -0.00 -0.02 -0.04 7.15 6.78 1mndA1 TYR 135 HE2 -0.21 -0.06 0.01 -0.04 6.85 6.55 1mndA1 THR 136 H 0.28 0.08 -0.02 -0.55 8.28 8.07 1mndA1 THR 136 HA 0.18 0.41 1.17 -0.75 4.39 5.40 1mndA1 THR 136 HB 0.13 -0.18 0.07 -0.04 4.32 4.30 1mndA1 THR 136 HG23 0.09 -0.02 0.14 -0.04 1.22 1.39 1mndA1 GLN 137 H 0.09 0.22 0.12 -0.55 8.47 8.35 1mndA1 GLN 137 HA 0.02 0.15 0.41 -0.75 4.36 4.19 1mndA1 GLN 137 HB2 0.04 0.04 0.19 -0.04 2.15 2.38 1mndA1 GLN 137 HB3 0.04 -0.04 0.15 -0.04 2.02 2.13 1mndA1 GLN 137 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 1mndA1 GLN 137 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 1mndA1 GLN 137 HE21 -0.05 0.06 0.06 -0.04 6.97 7.00 1mndA1 GLN 137 HE22 -0.01 -0.08 0.09 -0.04 7.69 7.65 1mndA1 GLU 138 H 0.08 0.07 -0.15 -0.55 8.60 8.05 1mndA1 GLU 138 HA 0.05 0.12 0.08 -0.75 4.29 3.79 1mndA1 GLU 138 HB2 0.06 0.01 0.11 -0.04 2.09 2.22 1mndA1 GLU 138 HB3 0.09 -0.01 0.10 -0.04 1.99 2.13 1mndA1 GLU 138 HG2 0.04 0.04 0.02 -0.04 2.34 2.39 1mndA1 GLU 138 HG3 0.06 0.01 0.01 -0.04 2.34 2.37 1mndA1 MET 139 H 0.18 -0.10 -0.20 -0.55 8.47 7.80 1mndA1 MET 139 HA 0.25 0.02 0.09 -0.75 4.52 4.12 1mndA1 MET 139 HB2 0.28 -0.14 0.05 -0.04 2.15 2.30 1mndA1 MET 139 HB3 0.49 0.08 -0.15 -0.04 2.03 2.41 1mndA1 MET 139 HG2 0.46 0.19 -0.06 -0.04 2.63 3.18 1mndA1 MET 139 HG3 0.62 0.02 0.08 -0.04 2.56 3.24 1mndA1 MET 139 HE3 0.22 -0.04 0.05 -0.04 2.10 2.28 1mndA1 VAL 140 H 0.09 0.68 -0.40 -0.55 8.24 8.06 1mndA1 VAL 140 HA -0.46 -0.02 0.42 -0.75 4.13 3.32 1mndA1 VAL 140 HB -0.06 0.13 0.28 -0.04 2.12 2.42 1mndA1 VAL 140 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1mndA1 VAL 140 HG23 -0.46 0.03 -0.15 -0.04 0.95 0.33 1mndA1 ASP 141 H 0.02 0.67 0.14 -0.55 8.40 8.68 1mndA1 ASP 141 HA 0.01 -0.02 0.32 -0.75 4.63 4.18 1mndA1 ASP 141 HB2 0.02 0.09 0.04 -0.04 2.71 2.82 1mndA1 ASP 141 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 1mndA1 ILE 142 H 0.08 0.31 -0.84 -0.55 8.25 7.25 1mndA1 ILE 142 HA -0.11 -0.05 0.33 -0.75 4.18 3.60 1mndA1 ILE 142 HB 0.06 0.42 0.15 -0.04 1.89 2.48 1mndA1 ILE 142 HG12 0.06 0.39 -0.08 -0.04 1.49 1.81 1mndA1 ILE 142 HG13 0.16 -0.19 -0.05 -0.04 1.21 1.09 1mndA1 ILE 142 HG23 -0.48 -0.05 -0.11 -0.04 0.93 0.26 1mndA1 ILE 142 HD13 -0.07 -0.05 -0.06 -0.04 0.88 0.66 1mndA1 PHE 143 H 0.32 0.75 0.07 -0.55 8.34 8.93 1mndA1 PHE 143 HA 0.04 0.05 0.35 -0.75 4.62 4.30 1mndA1 PHE 143 HB2 -0.05 0.08 0.12 -0.04 3.15 3.25 1mndA1 PHE 143 HB3 -0.04 -0.07 -0.07 -0.04 3.06 2.84 1mndA1 PHE 143 HD2 0.06 0.29 0.08 -0.04 7.28 7.67 1mndA1 PHE 143 HE2 0.15 0.12 -0.04 -0.04 7.38 7.57 1mndA1 PHE 143 HZ 0.22 0.09 -0.08 -0.04 7.32 7.50 1mndA1 LYS 144 H 0.15 0.27 -0.35 -0.55 8.42 7.94 1mndA1 LYS 144 HA 0.20 -0.05 0.33 -0.75 4.32 4.05 1mndA1 LYS 144 HB2 -0.01 -0.08 0.03 -0.04 1.87 1.78 1mndA1 LYS 144 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1mndA1 LYS 144 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 1mndA1 LYS 144 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 1mndA1 LYS 144 HD2 -0.06 0.01 0.02 -0.04 1.69 1.61 1mndA1 LYS 144 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1mndA1 LYS 144 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1mndA1 LYS 144 HE3 -0.04 0.13 0.03 -0.04 2.99 3.08 1mndA1 GLY 145 H 0.09 0.11 0.20 -0.55 8.43 8.29 1mndA1 GLY 145 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1mndA1 GLY 145 HA3 -0.00 0.08 0.51 -0.51 4.01 4.08 1mndA1 ARG 146 H 0.06 0.45 -0.38 -0.55 8.46 8.04 1mndA1 ARG 146 HA -0.01 0.01 0.37 -0.75 4.34 3.97 1mndA1 ARG 146 HB2 -0.01 -0.02 -0.09 -0.04 1.90 1.74 1mndA1 ARG 146 HB3 -0.06 -0.06 -0.01 -0.04 1.80 1.63 1mndA1 ARG 146 HG2 -0.01 0.07 -0.04 -0.04 1.67 1.64 1mndA1 ARG 146 HG3 -0.21 -0.03 -0.02 -0.04 1.67 1.37 1mndA1 ARG 146 HD2 -0.03 -0.18 -0.30 -0.04 3.22 2.67 1mndA1 ARG 146 HD3 -0.06 0.29 -0.15 -0.04 3.22 3.26 1mndA1 ARG 147 H 0.00 0.08 0.17 -0.55 8.46 8.16 1mndA1 ARG 147 HA 0.01 0.15 0.54 -0.75 4.34 4.28 1mndA1 ARG 147 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.86 1mndA1 ARG 147 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.79 1mndA1 ARG 147 HG2 -0.01 0.08 0.00 -0.04 1.67 1.70 1mndA1 ARG 147 HG3 -0.01 0.05 0.08 -0.04 1.67 1.76 1mndA1 ARG 147 HD2 -0.01 0.04 0.01 -0.04 3.22 3.21 1mndA1 ARG 147 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1mndA1 ARG 148 H -0.02 0.19 0.13 -0.55 8.46 8.21 1mndA1 ARG 148 HA 0.04 0.14 0.32 -0.75 4.34 4.08 1mndA1 ARG 148 HB2 -0.16 0.02 0.04 -0.04 1.90 1.76 1mndA1 ARG 148 HB3 -0.09 -0.02 0.13 -0.04 1.80 1.78 1mndA1 ARG 148 HG2 -0.20 0.00 -0.07 -0.04 1.67 1.36 1mndA1 ARG 148 HG3 -0.20 0.08 -0.66 -0.04 1.67 0.85 1mndA1 ARG 148 HD2 -1.01 0.02 -0.10 -0.04 3.22 2.08 1mndA1 ARG 148 HD3 -0.98 -0.02 -0.06 -0.04 3.22 2.11 1mndA1 ASN 149 H -0.04 0.04 -0.16 -0.55 8.53 7.82 1mndA1 ASN 149 HA -0.04 0.14 0.40 -0.75 4.76 4.51 1mndA1 ASN 149 HB2 -0.01 0.02 -0.10 -0.04 2.88 2.74 1mndA1 ASN 149 HB3 -0.03 0.03 0.07 -0.04 2.79 2.83 1mndA1 ASN 149 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 1mndA1 ASN 149 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.69 1mndA1 GLU 150 H 0.00 0.13 -0.88 -0.55 8.60 7.30 1mndA1 GLU 150 HA 0.01 0.09 0.49 -0.75 4.29 4.12 1mndA1 GLU 150 HB2 -0.00 -0.21 0.04 -0.04 2.09 1.87 1mndA1 GLU 150 HB3 -0.01 0.10 -0.02 -0.04 1.99 2.01 1mndA1 GLU 150 HG2 -0.00 0.04 0.02 -0.04 2.34 2.35 1mndA1 GLU 150 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.24 1mndA1 VAL 151 H 0.05 0.30 0.01 -0.55 8.24 8.05 1mndA1 VAL 151 HA 0.06 0.15 0.84 -0.75 4.13 4.43 1mndA1 VAL 151 HB -0.05 -0.07 0.05 -0.04 2.12 2.00 1mndA1 VAL 151 HG13 -0.11 0.02 -0.20 -0.04 0.97 0.64 1mndA1 VAL 151 HG23 0.24 0.06 -0.24 -0.04 0.95 0.97 1mndA1 ALA 152 H 0.26 0.05 0.07 -0.55 8.40 8.24 1mndA1 ALA 152 HA 0.13 0.11 0.39 -0.75 4.34 4.22 1mndA1 ALA 152 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1mndA1 PRO 153 HA 0.05 -0.06 0.39 -0.51 4.44 4.31 1mndA1 PRO 153 HB2 -0.12 0.01 -0.43 -0.04 2.28 1.70 1mndA1 PRO 153 HB3 -0.65 -0.05 -0.03 -0.04 2.02 1.24 1mndA1 PRO 153 HG2 0.00 0.22 0.15 -0.04 2.03 2.37 1mndA1 PRO 153 HG3 0.11 0.08 0.22 -0.04 2.03 2.40 1mndA1 PRO 153 HD2 0.06 0.18 0.25 -0.04 3.68 4.13 1mndA1 PRO 153 HD3 0.18 0.14 0.24 -0.04 3.65 4.17 1mndA1 HIS 154 H -0.12 0.23 0.16 -0.55 8.41 8.14 1mndA1 HIS 154 HA -0.87 0.09 0.54 -0.75 4.63 3.65 1mndA1 HIS 154 HB2 -0.12 0.29 -0.29 -0.04 3.26 3.10 1mndA1 HIS 154 HB3 -0.85 -0.18 -0.04 -0.04 3.20 2.09 1mndA1 HIS 154 HD2 -0.13 0.05 0.06 -0.04 6.97 6.90 1mndA1 HIS 154 HE1 -1.37 -0.03 0.07 -0.04 7.75 6.38 1mndA1 ILE 155 H -1.54 0.22 0.08 -0.55 8.25 6.46 1mndA1 ILE 155 HA -0.30 0.10 0.43 -0.75 4.18 3.66 1mndA1 ILE 155 HB -0.35 0.05 0.11 -0.04 1.89 1.65 1mndA1 ILE 155 HG12 -0.02 0.06 0.00 -0.04 1.49 1.49 1mndA1 ILE 155 HG13 -0.03 -0.03 -0.12 -0.04 1.21 0.99 1mndA1 ILE 155 HG23 -0.25 0.03 0.06 -0.04 0.93 0.72 1mndA1 ILE 155 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1mndA1 PHE 156 H -0.23 0.12 -0.16 -0.55 8.34 7.52 1mndA1 PHE 156 HA -0.76 -0.01 0.11 -0.75 4.62 3.21 1mndA1 PHE 156 HB2 -1.97 0.05 0.02 -0.04 3.15 1.20 1mndA1 PHE 156 HB3 -1.56 0.06 -0.02 -0.04 3.06 1.50 1mndA1 PHE 156 HD2 -0.74 0.03 -0.05 -0.04 7.28 6.47 1mndA1 PHE 156 HE2 0.03 -0.03 -0.11 -0.04 7.38 7.23 1mndA1 PHE 156 HZ 0.25 -0.07 -0.03 -0.04 7.32 7.42 1mndA1 ALA 157 H -0.41 0.12 -0.29 -0.55 8.40 7.29 1mndA1 ALA 157 HA 0.13 0.13 0.39 -0.75 4.34 4.23 1mndA1 ALA 157 HB3 0.19 0.07 0.07 -0.04 1.41 1.70 1mndA1 ILE 158 H 0.04 0.32 -0.01 -0.55 8.25 8.05 1mndA1 ILE 158 HA 0.01 0.02 0.21 -0.75 4.18 3.67 1mndA1 ILE 158 HB 0.13 0.03 0.09 -0.04 1.89 2.10 1mndA1 ILE 158 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 1mndA1 ILE 158 HG13 0.07 0.04 0.02 -0.04 1.21 1.30 1mndA1 ILE 158 HG23 0.02 0.10 -0.04 -0.04 0.93 0.97 1mndA1 ILE 158 HD13 0.24 0.01 -0.08 -0.04 0.88 1.00 1mndA1 SER 159 H -0.02 0.38 -0.47 -0.55 8.46 7.81 1mndA1 SER 159 HA 0.08 -0.02 0.28 -0.75 4.49 4.08 1mndA1 SER 159 HB2 -0.06 0.14 0.01 -0.04 3.95 4.00 1mndA1 SER 159 HB3 0.42 0.02 0.03 -0.04 3.93 4.37 1mndA1 ASP 160 H 0.12 0.79 0.03 -0.55 8.40 8.79 1mndA1 ASP 160 HA 0.40 -0.10 0.13 -0.75 4.63 4.31 1mndA1 ASP 160 HB2 0.79 -0.10 0.07 -0.04 2.71 3.43 1mndA1 ASP 160 HB3 0.20 0.17 0.28 -0.04 2.70 3.31 1mndA1 VAL 161 H 0.05 0.63 -0.12 -0.55 8.24 8.25 1mndA1 VAL 161 HA 0.01 -0.03 0.25 -0.75 4.13 3.61 1mndA1 VAL 161 HB -0.09 0.16 0.03 -0.04 2.12 2.18 1mndA1 VAL 161 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.66 1mndA1 VAL 161 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 1mndA1 ALA 162 H -0.13 0.79 0.03 -0.55 8.40 8.54 1mndA1 ALA 162 HA -0.02 0.02 0.63 -0.75 4.34 4.21 1mndA1 ALA 162 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 1mndA1 TYR 163 H 0.16 0.61 -0.19 -0.55 8.29 8.31 1mndA1 TYR 163 HA -0.13 -0.02 0.22 -0.75 4.56 3.88 1mndA1 TYR 163 HB2 -0.01 -0.09 -0.10 -0.04 3.06 2.81 1mndA1 TYR 163 HB3 -0.02 0.17 0.11 -0.04 2.98 3.20 1mndA1 TYR 163 HD2 -0.27 -0.06 -0.01 -0.04 7.15 6.78 1mndA1 TYR 163 HE2 -0.49 0.02 -0.12 -0.04 6.85 6.22 1mndA1 ARG 164 H 0.02 1.00 0.16 -0.55 8.46 9.08 1mndA1 ARG 164 HA -0.35 0.00 0.53 -0.75 4.34 3.76 1mndA1 ARG 164 HB2 -0.04 0.06 0.08 -0.04 1.90 1.96 1mndA1 ARG 164 HB3 -0.09 -0.04 0.01 -0.04 1.80 1.65 1mndA1 ARG 164 HG2 -0.06 -0.01 -0.04 -0.04 1.67 1.52 1mndA1 ARG 164 HG3 -0.17 -0.02 0.05 -0.04 1.67 1.48 1mndA1 ARG 164 HD2 -0.36 -0.04 -0.09 -0.04 3.22 2.69 1mndA1 ARG 164 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 1mndA1 SER 165 H -0.02 0.52 -0.49 -0.55 8.46 7.93 1mndA1 SER 165 HA -0.05 -0.01 0.31 -0.75 4.49 3.98 1mndA1 SER 165 HB2 0.04 0.28 0.20 -0.04 3.95 4.43 1mndA1 SER 165 HB3 0.06 -0.00 -0.00 -0.04 3.93 3.95 1mndA1 MET 166 H -0.01 0.64 -0.01 -0.55 8.47 8.54 1mndA1 MET 166 HA -0.11 0.11 0.53 -0.75 4.52 4.30 1mndA1 MET 166 HB2 0.01 0.03 0.13 -0.04 2.15 2.29 1mndA1 MET 166 HB3 -0.08 -0.05 0.17 -0.04 2.03 2.03 1mndA1 MET 166 HG2 -0.28 0.01 -0.14 -0.04 2.63 2.17 1mndA1 MET 166 HG3 -0.04 0.02 0.05 -0.04 2.56 2.55 1mndA1 MET 166 HE3 -0.13 0.01 -0.11 -0.04 2.10 1.83 1mndA1 LEU 167 H -0.21 0.41 -0.02 -0.55 8.37 8.01 1mndA1 LEU 167 HA -0.23 0.07 0.42 -0.75 4.35 3.86 1mndA1 LEU 167 HB2 -0.32 0.09 0.16 -0.04 1.64 1.53 1mndA1 LEU 167 HB3 -0.21 -0.04 0.06 -0.04 1.64 1.41 1mndA1 LEU 167 HG -0.65 0.14 0.10 -0.04 1.64 1.19 1mndA1 LEU 167 HD13 -0.56 -0.03 0.01 -0.04 0.93 0.31 1mndA1 LEU 167 HD23 -0.08 0.02 0.14 -0.04 0.89 0.93 1mndA1 ASP 168 H -0.15 0.48 -0.19 -0.55 8.40 8.00 1mndA1 ASP 168 HA -0.10 0.07 0.36 -0.75 4.63 4.21 1mndA1 ASP 168 HB2 -0.07 0.01 0.03 -0.04 2.71 2.63 1mndA1 ASP 168 HB3 -0.06 -0.08 0.08 -0.04 2.70 2.59 1mndA1 ASP 169 H -0.12 0.48 -0.23 -0.55 8.40 7.98 1mndA1 ASP 169 HA -0.07 0.01 0.35 -0.75 4.63 4.16 1mndA1 ASP 169 HB2 -0.04 -0.08 0.26 -0.04 2.71 2.81 1mndA1 ASP 169 HB3 -0.05 0.21 -0.03 -0.04 2.70 2.79 1mndA1 ARG 170 H -0.21 0.79 0.06 -0.55 8.46 8.54 1mndA1 ARG 170 HA -0.62 0.08 0.34 -0.75 4.34 3.38 1mndA1 ARG 170 HB2 0.00 0.01 0.21 -0.04 1.90 2.08 1mndA1 ARG 170 HB3 -0.02 -0.07 0.16 -0.04 1.80 1.83 1mndA1 ARG 170 HG2 -0.11 0.04 -0.52 -0.04 1.67 1.04 1mndA1 ARG 170 HG3 -0.02 -0.07 -0.20 -0.04 1.67 1.34 1mndA1 ARG 170 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1mndA1 ARG 170 HD3 0.05 -0.12 0.02 -0.04 3.22 3.13 1mndA1 GLN 171 H -0.13 0.08 -0.16 -0.55 8.47 7.72 1mndA1 GLN 171 HA 0.02 0.12 0.72 -0.75 4.36 4.46 1mndA1 GLN 171 HB2 -0.03 0.06 -0.07 -0.04 2.15 2.07 1mndA1 GLN 171 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.94 1mndA1 GLN 171 HG2 0.00 -0.01 0.14 -0.04 2.40 2.49 1mndA1 GLN 171 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 1mndA1 GLN 171 HE21 -0.02 0.02 -0.33 -0.04 6.97 6.60 1mndA1 GLN 171 HE22 -0.01 -0.02 -0.09 -0.04 7.69 7.54 1mndA1 ASN 172 H -0.03 0.17 0.20 -0.55 8.53 8.32 1mndA1 ASN 172 HA -0.19 0.15 0.92 -0.75 4.76 4.88 1mndA1 ASN 172 HB2 -0.12 0.15 0.27 -0.04 2.88 3.14 1mndA1 ASN 172 HB3 -0.60 0.01 0.12 -0.04 2.79 2.27 1mndA1 ASN 172 HD21 0.04 -0.04 0.00 -0.04 7.03 6.99 1mndA1 ASN 172 HD22 0.05 0.05 0.03 -0.04 7.74 7.84 1mndA1 GLN 173 H -0.19 0.40 0.38 -0.55 8.47 8.52 1mndA1 GLN 173 HA -0.02 0.33 1.45 -0.75 4.36 5.36 1mndA1 GLN 173 HB2 0.15 -0.10 0.05 -0.04 2.15 2.20 1mndA1 GLN 173 HB3 0.24 -0.04 0.04 -0.04 2.02 2.22 1mndA1 GLN 173 HG2 0.06 0.01 -0.06 -0.04 2.40 2.37 1mndA1 GLN 173 HG3 0.24 0.05 0.07 -0.04 2.39 2.71 1mndA1 GLN 173 HE21 -0.02 -0.06 -0.27 -0.04 6.97 6.58 1mndA1 GLN 173 HE22 -0.04 0.07 -0.95 -0.04 7.69 6.73 1mndA1 SER 174 H -0.10 0.67 0.44 -0.55 8.46 8.93 1mndA1 SER 174 HA 0.24 0.21 1.15 -0.75 4.49 5.34 1mndA1 SER 174 HB2 0.21 -0.07 -0.08 -0.04 3.95 3.97 1mndA1 SER 174 HB3 0.31 0.03 -0.14 -0.04 3.93 4.08 1mndA1 LEU 175 H 0.19 0.96 0.46 -0.55 8.37 9.43 1mndA1 LEU 175 HA 0.16 0.24 1.14 -0.75 4.35 5.14 1mndA1 LEU 175 HB2 0.13 -0.07 0.21 -0.04 1.64 1.87 1mndA1 LEU 175 HB3 0.12 -0.05 0.09 -0.04 1.64 1.76 1mndA1 LEU 175 HG 0.23 -0.00 -0.23 -0.04 1.64 1.60 1mndA1 LEU 175 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 1mndA1 LEU 175 HD23 0.16 0.04 -0.09 -0.04 0.89 0.96 1mndA1 LEU 176 H -0.00 0.93 0.30 -0.55 8.37 9.05 1mndA1 LEU 176 HA 0.15 0.16 1.15 -0.75 4.35 5.06 1mndA1 LEU 176 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 1mndA1 LEU 176 HB3 0.32 -0.02 -0.08 -0.04 1.64 1.82 1mndA1 LEU 176 HG 0.26 -0.04 -0.04 -0.04 1.64 1.78 1mndA1 LEU 176 HD13 0.19 -0.02 -0.29 -0.04 0.93 0.76 1mndA1 LEU 176 HD23 0.28 -0.00 -0.11 -0.04 0.89 1.02 1mndA1 ILE 177 H 0.12 0.39 0.17 -0.55 8.25 8.38 1mndA1 ILE 177 HA 0.12 0.29 0.81 -0.75 4.18 4.64 1mndA1 ILE 177 HB 0.06 0.01 0.28 -0.04 1.89 2.21 1mndA1 ILE 177 HG12 0.10 -0.01 -0.03 -0.04 1.49 1.50 1mndA1 ILE 177 HG13 0.07 0.00 0.04 -0.04 1.21 1.28 1mndA1 ILE 177 HG23 0.05 0.01 0.09 -0.04 0.93 1.04 1mndA1 ILE 177 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.85 1mndA1 THR 178 H 0.08 0.44 0.33 -0.55 8.28 8.58 1mndA1 THR 178 HA 0.04 0.17 0.94 -0.75 4.39 4.78 1mndA1 THR 178 HB -0.01 -0.08 0.14 -0.04 4.32 4.34 1mndA1 THR 178 HG23 0.08 0.08 -0.04 -0.04 1.22 1.29 1mndA1 GLY 179 H -0.02 0.09 0.11 -0.55 8.43 8.07 1mndA1 GLY 179 HA2 -0.05 0.10 0.32 -0.51 4.01 3.87 1mndA1 GLY 179 HA3 -0.02 0.11 0.70 -0.51 4.01 4.29 1mndA1 GLU 180 H -0.03 0.13 0.09 -0.55 8.60 8.25 1mndA1 GLU 180 HA 0.08 0.05 0.31 -0.75 4.29 3.97 1mndA1 GLU 180 HB2 0.08 0.10 0.15 -0.04 2.09 2.38 1mndA1 GLU 180 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 1mndA1 GLU 180 HG2 -0.01 -0.13 -0.15 -0.04 2.34 2.01 1mndA1 GLU 180 HG3 0.01 0.21 -0.29 -0.04 2.34 2.24 1mndA1 SER 181 H 0.02 0.45 0.15 -0.55 8.46 8.54 1mndA1 SER 181 HA 0.01 -0.07 0.45 -0.75 4.49 4.13 1mndA1 SER 181 HB2 -0.03 0.26 0.02 -0.04 3.95 4.16 1mndA1 SER 181 HB3 -0.04 -0.01 0.18 -0.04 3.93 4.03 1mndA1 GLY 182 H 0.02 0.06 0.19 -0.55 8.43 8.15 1mndA1 GLY 182 HA2 0.07 -0.08 0.30 -0.51 4.01 3.78 1mndA1 GLY 182 HA3 0.12 0.37 0.59 -0.51 4.01 4.58 1mndA1 ALA 183 H -0.00 0.33 -0.30 -0.55 8.40 7.88 1mndA1 ALA 183 HA -0.07 0.09 0.03 -0.75 4.34 3.63 1mndA1 ALA 183 HB3 -0.04 -0.02 -0.21 -0.04 1.41 1.10 1mndA1 GLY 184 H -0.04 -0.19 -0.10 -0.55 8.43 7.55 1mndA1 GLY 184 HA2 -0.07 -0.05 0.18 -0.51 4.01 3.55 1mndA1 GLY 184 HA3 -0.11 0.34 0.84 -0.51 4.01 4.57 1mndA1 LYS 185 H -0.02 -0.06 0.09 -0.55 8.42 7.87 1mndA1 LYS 185 HA 0.01 0.18 0.40 -0.75 4.32 4.15 1mndA1 LYS 185 HB2 -0.01 -0.13 0.09 -0.04 1.87 1.78 1mndA1 LYS 185 HB3 0.01 0.12 -0.08 -0.04 1.79 1.80 1mndA1 LYS 185 HG2 0.01 0.13 -0.25 -0.04 1.46 1.31 1mndA1 LYS 185 HG3 -0.01 -0.11 -0.17 -0.04 1.46 1.14 1mndA1 LYS 185 HD2 0.01 0.05 -0.12 -0.04 1.69 1.59 1mndA1 LYS 185 HD3 0.02 0.06 -0.39 -0.04 1.68 1.33 1mndA1 LYS 185 HE2 0.01 -0.10 -0.14 -0.04 2.99 2.71 1mndA1 LYS 185 HE3 0.00 0.03 -0.24 -0.04 2.99 2.74 1mndA1 THR 186 H -0.01 0.01 -0.03 -0.55 8.28 7.70 1mndA1 THR 186 HA -0.00 0.19 0.38 -0.75 4.39 4.20 1mndA1 THR 186 HB -0.00 -0.13 0.11 -0.04 4.32 4.25 1mndA1 THR 186 HG23 0.01 0.04 -0.19 -0.04 1.22 1.04 1mndA1 GLU 187 H -0.02 0.04 -0.17 -0.55 8.60 7.90 1mndA1 GLU 187 HA -0.04 0.09 0.24 -0.75 4.29 3.83 1mndA1 GLU 187 HB2 -0.05 -0.02 0.01 -0.04 2.09 1.99 1mndA1 GLU 187 HB3 -0.07 0.09 -0.09 -0.04 1.99 1.88 1mndA1 GLU 187 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.19 1mndA1 GLU 187 HG3 -0.03 0.05 -0.03 -0.04 2.34 2.30 1mndA1 ASN 188 H -0.02 0.36 -0.43 -0.55 8.53 7.89 1mndA1 ASN 188 HA -0.03 0.02 0.41 -0.75 4.76 4.40 1mndA1 ASN 188 HB2 0.02 0.22 0.20 -0.04 2.88 3.27 1mndA1 ASN 188 HB3 0.04 -0.04 -0.02 -0.04 2.79 2.73 1mndA1 ASN 188 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 1mndA1 ASN 188 HD22 -0.00 0.22 -0.00 -0.04 7.74 7.91 1mndA1 THR 189 H 0.01 0.66 -0.13 -0.55 8.28 8.27 1mndA1 THR 189 HA 0.03 -0.04 0.38 -0.75 4.39 4.01 1mndA1 THR 189 HB 0.01 0.09 0.39 -0.04 4.32 4.77 1mndA1 THR 189 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 1mndA1 LYS 190 H -0.01 0.54 -0.53 -0.55 8.42 7.86 1mndA1 LYS 190 HA 0.01 0.03 0.37 -0.75 4.32 3.97 1mndA1 LYS 190 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 1mndA1 LYS 190 HB3 0.00 0.15 -0.07 -0.04 1.79 1.83 1mndA1 LYS 190 HG2 -0.03 -0.00 -0.05 -0.04 1.46 1.33 1mndA1 LYS 190 HG3 -0.02 0.00 -0.08 -0.04 1.46 1.32 1mndA1 LYS 190 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 1mndA1 LYS 190 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.57 1mndA1 LYS 190 HE2 0.01 -0.07 -0.21 -0.04 2.99 2.68 1mndA1 LYS 190 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 1mndA1 LYS 191 H -0.01 0.44 -0.67 -0.55 8.42 7.63 1mndA1 LYS 191 HA 0.03 0.13 0.75 -0.75 4.32 4.49 1mndA1 LYS 191 HB2 -0.13 0.22 0.23 -0.04 1.87 2.15 1mndA1 LYS 191 HB3 -0.06 -0.12 0.05 -0.04 1.79 1.62 1mndA1 LYS 191 HG2 -0.87 -0.03 -0.03 -0.04 1.46 0.49 1mndA1 LYS 191 HG3 -0.43 -0.05 0.01 -0.04 1.46 0.95 1mndA1 LYS 191 HD2 -0.18 -0.02 -0.07 -0.04 1.69 1.38 1mndA1 LYS 191 HD3 -0.13 0.01 -0.47 -0.04 1.68 1.05 1mndA1 LYS 191 HE2 -0.37 0.01 -0.12 -0.04 2.99 2.47 1mndA1 LYS 191 HE3 -0.44 -0.05 -0.07 -0.04 2.99 2.39 1mndA1 VAL 192 H 0.04 0.40 0.01 -0.55 8.24 8.14 1mndA1 VAL 192 HA 0.14 -0.00 0.27 -0.75 4.13 3.78 1mndA1 VAL 192 HB 0.06 0.26 0.26 -0.04 2.12 2.65 1mndA1 VAL 192 HG13 0.09 0.01 -0.26 -0.04 0.97 0.76 1mndA1 VAL 192 HG23 0.07 0.01 -0.02 -0.04 0.95 0.97 1mndA1 ILE 193 H 0.05 0.47 -0.02 -0.55 8.25 8.20 1mndA1 ILE 193 HA 0.03 0.04 0.41 -0.75 4.18 3.90 1mndA1 ILE 193 HB -0.01 0.01 0.03 -0.04 1.89 1.87 1mndA1 ILE 193 HG12 0.01 0.05 -0.71 -0.04 1.49 0.80 1mndA1 ILE 193 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 1mndA1 ILE 193 HG23 0.01 0.01 0.03 -0.04 0.93 0.95 1mndA1 ILE 193 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 1mndA1 GLN 194 H 0.09 0.11 -1.34 -0.55 8.47 6.78 1mndA1 GLN 194 HA 0.03 0.11 0.48 -0.75 4.36 4.23 1mndA1 GLN 194 HB2 0.07 0.22 0.11 -0.04 2.15 2.50 1mndA1 GLN 194 HB3 0.16 0.03 0.06 -0.04 2.02 2.24 1mndA1 GLN 194 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 1mndA1 GLN 194 HG3 0.05 0.04 0.03 -0.04 2.39 2.46 1mndA1 GLN 194 HE21 0.08 -0.07 -0.06 -0.04 6.97 6.88 1mndA1 GLN 194 HE22 0.05 0.00 -0.02 -0.04 7.69 7.68 1mndA1 TYR 195 H 0.22 0.49 0.08 -0.55 8.29 8.54 1mndA1 TYR 195 HA -0.19 0.04 0.64 -0.75 4.56 4.30 1mndA1 TYR 195 HB2 -0.22 -0.03 0.07 -0.04 3.06 2.84 1mndA1 TYR 195 HB3 0.06 0.06 0.16 -0.04 2.98 3.22 1mndA1 TYR 195 HD2 -0.36 -0.03 -0.05 -0.04 7.15 6.67 1mndA1 TYR 195 HE2 -0.02 0.04 -0.07 -0.04 6.85 6.77 1mndA1 LEU 196 H 0.13 0.68 0.07 -0.55 8.37 8.70 1mndA1 LEU 196 HA -0.14 0.03 0.24 -0.75 4.35 3.72 1mndA1 LEU 196 HB2 0.06 0.17 0.09 -0.04 1.64 1.92 1mndA1 LEU 196 HB3 0.02 0.03 -0.12 -0.04 1.64 1.53 1mndA1 LEU 196 HG 0.02 0.04 -0.07 -0.04 1.64 1.59 1mndA1 LEU 196 HD13 0.15 -0.00 -0.09 -0.04 0.93 0.95 1mndA1 LEU 196 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.84 1mndA1 ALA 197 H -0.04 0.28 -0.50 -0.55 8.40 7.60 1mndA1 ALA 197 HA -0.08 0.04 0.20 -0.75 4.34 3.75 1mndA1 ALA 197 HB3 -0.05 0.02 -0.08 -0.04 1.41 1.27 1mndA1 SER 198 H -0.12 0.20 -0.44 -0.55 8.46 7.55 1mndA1 SER 198 HA -0.11 -0.02 0.42 -0.75 4.49 4.02 1mndA1 SER 198 HB2 -0.10 0.04 0.13 -0.04 3.95 3.99 1mndA1 SER 198 HB3 -0.22 0.04 0.19 -0.04 3.93 3.90 1mndA1 VAL 199 H -0.43 0.58 -0.04 -0.55 8.24 7.80 1mndA1 VAL 199 HA -0.20 -0.04 0.21 -0.75 4.13 3.34 1mndA1 VAL 199 HB -0.14 -0.06 0.03 -0.04 2.12 1.90 1mndA1 VAL 199 HG13 -1.08 0.09 -0.06 -0.04 0.97 -0.12 1mndA1 VAL 199 HG23 -0.07 0.05 -0.31 -0.04 0.95 0.58 1mndA1 ALA 200 H -0.17 0.35 -0.71 -0.55 8.40 7.33 1mndA1 ALA 200 HA -0.16 0.12 0.89 -0.75 4.34 4.44 1mndA1 ALA 200 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 1mndA1 GLY 201 H -0.22 0.24 -0.11 -0.55 8.43 7.79 1mndA1 GLY 201 HA2 -0.09 0.13 0.71 -0.51 4.01 4.24 1mndA1 GLY 201 HA3 -0.12 0.03 0.27 -0.51 4.01 3.69 1mndA1 VAL 210 HA -0.01 0.10 0.13 -0.75 4.13 3.59 1mndA1 VAL 210 HB -0.01 -0.10 0.56 -0.04 2.12 2.53 1mndA1 VAL 210 HG13 -0.00 -0.18 0.24 -0.04 0.97 0.99 1mndA1 VAL 210 HG23 -0.00 0.03 0.03 -0.04 0.95 0.96 1mndA1 LEU 211 H -0.01 0.21 0.15 -0.55 8.37 8.17 1mndA1 LEU 211 HA -0.03 0.16 0.49 -0.75 4.35 4.22 1mndA1 LEU 211 HB2 -0.01 0.05 0.19 -0.04 1.64 1.82 1mndA1 LEU 211 HB3 -0.03 -0.07 0.04 -0.04 1.64 1.55 1mndA1 LEU 211 HG -0.03 0.17 -0.02 -0.04 1.64 1.72 1mndA1 LEU 211 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.65 1mndA1 LEU 211 HD23 -0.04 -0.01 0.09 -0.04 0.89 0.89 1mndA1 GLU 212 H -0.02 0.10 -0.29 -0.55 8.60 7.84 1mndA1 GLU 212 HA -0.03 0.07 0.10 -0.75 4.29 3.67 1mndA1 GLU 212 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 1mndA1 GLU 212 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 1mndA1 GLU 212 HG2 -0.04 0.05 -0.08 -0.04 2.34 2.23 1mndA1 GLU 212 HG3 -0.04 0.04 -0.09 -0.04 2.34 2.20 1mndA1 GLN 213 H -0.01 0.08 -0.43 -0.55 8.47 7.56 1mndA1 GLN 213 HA -0.00 -0.04 0.20 -0.75 4.36 3.76 1mndA1 GLN 213 HB2 -0.00 0.11 0.13 -0.04 2.15 2.35 1mndA1 GLN 213 HB3 -0.00 0.12 0.05 -0.04 2.02 2.15 1mndA1 GLN 213 HG2 0.01 -0.01 0.02 -0.04 2.40 2.37 1mndA1 GLN 213 HG3 0.01 -0.03 0.00 -0.04 2.39 2.33 1mndA1 GLN 213 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1mndA1 GLN 213 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 1mndA1 GLN 214 H -0.01 0.78 0.00 -0.55 8.47 8.69 1mndA1 GLN 214 HA 0.00 -0.01 0.37 -0.75 4.36 3.96 1mndA1 GLN 214 HB2 -0.02 -0.05 0.03 -0.04 2.15 2.07 1mndA1 GLN 214 HB3 -0.01 0.12 0.10 -0.04 2.02 2.18 1mndA1 GLN 214 HG2 -0.02 0.37 0.24 -0.04 2.40 2.95 1mndA1 GLN 214 HG3 -0.03 -0.06 0.15 -0.04 2.39 2.41 1mndA1 GLN 214 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.85 1mndA1 GLN 214 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.54 1mndA1 ILE 215 H -0.02 1.06 -0.03 -0.55 8.25 8.70 1mndA1 ILE 215 HA -0.02 -0.03 0.32 -0.75 4.18 3.69 1mndA1 ILE 215 HB -0.03 0.15 -0.08 -0.04 1.89 1.89 1mndA1 ILE 215 HG12 -0.05 -0.02 -0.00 -0.04 1.49 1.38 1mndA1 ILE 215 HG13 -0.05 -0.01 -0.13 -0.04 1.21 0.98 1mndA1 ILE 215 HG23 -0.03 -0.02 -0.31 -0.04 0.93 0.53 1mndA1 ILE 215 HD13 -0.07 -0.02 -0.14 -0.04 0.88 0.61 1mndA1 LEU 216 H -0.01 0.50 -0.41 -0.55 8.37 7.91 1mndA1 LEU 216 HA 0.01 -0.02 0.44 -0.75 4.35 4.02 1mndA1 LEU 216 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 1mndA1 LEU 216 HB3 0.01 -0.12 0.04 -0.04 1.64 1.53 1mndA1 LEU 216 HG -0.01 0.29 0.05 -0.04 1.64 1.93 1mndA1 LEU 216 HD13 0.00 -0.05 -0.09 -0.04 0.93 0.76 1mndA1 LEU 216 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 1mndA1 GLN 217 H 0.02 0.62 0.02 -0.55 8.47 8.58 1mndA1 GLN 217 HA 0.03 -0.07 0.13 -0.75 4.36 3.70 1mndA1 GLN 217 HB2 0.03 0.13 -0.01 -0.04 2.15 2.26 1mndA1 GLN 217 HB3 0.04 -0.17 0.06 -0.04 2.02 1.91 1mndA1 GLN 217 HG2 0.02 -0.06 0.04 -0.04 2.40 2.36 1mndA1 GLN 217 HG3 0.02 0.08 -0.04 -0.04 2.39 2.41 1mndA1 GLN 217 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.82 1mndA1 GLN 217 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 1mndA1 ALA 218 H 0.02 0.43 -0.74 -0.55 8.40 7.57 1mndA1 ALA 218 HA 0.03 -0.02 0.42 -0.75 4.34 4.01 1mndA1 ALA 218 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1mndA1 ASN 219 H 0.05 0.39 -0.02 -0.55 8.53 8.40 1mndA1 ASN 219 HA 0.11 -0.07 0.11 -0.75 4.76 4.16 1mndA1 ASN 219 HB2 0.06 0.08 0.03 -0.04 2.88 3.01 1mndA1 ASN 219 HB3 0.09 -0.10 -0.07 -0.04 2.79 2.66 1mndA1 ASN 219 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1mndA1 ASN 219 HD22 0.03 0.11 0.06 -0.04 7.74 7.91 1mndA1 PRO 220 HA 0.09 -0.06 0.28 -0.51 4.44 4.23 1mndA1 PRO 220 HB2 0.05 0.04 -0.11 -0.04 2.28 2.22 1mndA1 PRO 220 HB3 0.05 -0.07 0.01 -0.04 2.02 1.98 1mndA1 PRO 220 HG2 0.05 0.25 -0.08 -0.04 2.03 2.21 1mndA1 PRO 220 HG3 0.04 -0.02 -0.10 -0.04 2.03 1.91 1mndA1 PRO 220 HD2 0.05 0.17 -1.14 -0.04 3.68 2.73 1mndA1 PRO 220 HD3 0.05 0.10 -0.04 -0.04 3.65 3.72 1mndA1 ILE 221 H 0.10 0.63 -0.66 -0.55 8.25 7.77 1mndA1 ILE 221 HA 0.14 0.07 0.81 -0.75 4.18 4.45 1mndA1 ILE 221 HB 0.05 0.28 0.14 -0.04 1.89 2.32 1mndA1 ILE 221 HG12 0.05 -0.09 -0.10 -0.04 1.49 1.31 1mndA1 ILE 221 HG13 0.05 0.21 -0.11 -0.04 1.21 1.32 1mndA1 ILE 221 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.74 1mndA1 ILE 221 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 1mndA1 LEU 222 H 0.14 0.36 0.03 -0.55 8.37 8.36 1mndA1 LEU 222 HA 0.21 0.08 0.47 -0.75 4.35 4.36 1mndA1 LEU 222 HB2 0.27 0.05 -0.09 -0.04 1.64 1.83 1mndA1 LEU 222 HB3 0.77 -0.02 -0.02 -0.04 1.64 2.33 1mndA1 LEU 222 HG -0.28 0.00 -0.06 -0.04 1.64 1.26 1mndA1 LEU 222 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1mndA1 LEU 222 HD23 0.21 0.00 -0.12 -0.04 0.89 0.94 1mndA1 GLU 223 H 0.22 0.16 -0.74 -0.55 8.60 7.69 1mndA1 GLU 223 HA 0.29 0.19 0.83 -0.75 4.29 4.85 1mndA1 GLU 223 HB2 0.15 0.17 -0.14 -0.04 2.09 2.23 1mndA1 GLU 223 HB3 0.16 -0.05 -0.16 -0.04 1.99 1.90 1mndA1 GLU 223 HG2 0.14 -0.01 -0.13 -0.04 2.34 2.29 1mndA1 GLU 223 HG3 0.15 0.06 -0.26 -0.04 2.34 2.25 1mndA1 ALA 224 H 0.12 0.39 -0.18 -0.55 8.40 8.19 1mndA1 ALA 224 HA 0.10 -0.06 0.33 -0.75 4.34 3.96 1mndA1 ALA 224 HB3 -0.27 0.06 0.13 -0.04 1.41 1.29 1mndA1 PHE 225 H 0.33 0.14 -0.68 -0.55 8.34 7.57 1mndA1 PHE 225 HA 0.00 0.10 0.65 -0.75 4.62 4.62 1mndA1 PHE 225 HB2 0.14 0.09 0.00 -0.04 3.15 3.35 1mndA1 PHE 225 HB3 -0.07 0.01 0.03 -0.04 3.06 3.00 1mndA1 PHE 225 HD2 -0.07 0.25 0.01 -0.04 7.28 7.42 1mndA1 PHE 225 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 1mndA1 PHE 225 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.22 1mndA1 GLY 226 H 0.51 0.11 -0.52 -0.55 8.43 7.99 1mndA1 GLY 226 HA2 0.39 0.23 0.89 -0.51 4.01 5.01 1mndA1 GLY 226 HA3 0.90 0.07 0.27 -0.51 4.01 4.74 1mndA1 ASN 227 H 0.36 0.28 -0.14 -0.55 8.53 8.49 1mndA1 ASN 227 HA 0.05 0.51 1.33 -0.75 4.76 5.89 1mndA1 ASN 227 HB2 0.12 0.13 0.06 -0.04 2.88 3.15 1mndA1 ASN 227 HB3 -0.03 -0.15 -0.14 -0.04 2.79 2.42 1mndA1 ASN 227 HD21 0.03 -0.03 -0.25 -0.04 7.03 6.73 1mndA1 ASN 227 HD22 0.08 -0.06 -0.25 -0.04 7.74 7.46 1mndA1 ALA 228 H -0.12 0.41 0.28 -0.55 8.40 8.42 1mndA1 ALA 228 HA -0.50 -0.05 0.44 -0.75 4.34 3.47 1mndA1 ALA 228 HB3 -0.33 0.09 -0.25 -0.04 1.41 0.89 1mndA1 LYS 229 H 0.19 0.13 -0.01 -0.55 8.42 8.17 1mndA1 LYS 229 HA 0.06 -0.03 0.35 -0.75 4.32 3.95 1mndA1 LYS 229 HB2 0.05 0.03 0.04 -0.04 1.87 1.94 1mndA1 LYS 229 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.75 1mndA1 LYS 229 HG2 -0.02 0.03 -0.51 -0.04 1.46 0.91 1mndA1 LYS 229 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.34 1mndA1 LYS 229 HD2 -0.08 -0.04 -0.15 -0.04 1.69 1.38 1mndA1 LYS 229 HD3 -0.07 -0.04 -0.24 -0.04 1.68 1.28 1mndA1 LYS 229 HE2 -0.05 0.33 -0.07 -0.04 2.99 3.17 1mndA1 LYS 229 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.78 1mndA1 THR 230 H 0.03 0.85 0.57 -0.55 8.28 9.18 1mndA1 THR 230 HA -0.04 0.22 0.97 -0.75 4.39 4.79 1mndA1 THR 230 HB -0.05 -0.04 0.16 -0.04 4.32 4.35 1mndA1 THR 230 HG23 -0.04 0.09 -0.20 -0.04 1.22 1.04 1mndA1 THR 231 H 0.06 0.14 0.12 -0.55 8.28 8.05 1mndA1 THR 231 HA 0.03 0.18 0.43 -0.75 4.39 4.27 1mndA1 THR 231 HB 0.06 0.06 0.21 -0.04 4.32 4.61 1mndA1 THR 231 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 1mndA1 ARG 232 H 0.12 -0.15 -0.92 -0.55 8.46 6.96 1mndA1 ARG 232 HA 0.03 0.31 0.75 -0.75 4.34 4.68 1mndA1 ARG 232 HB2 0.05 -0.10 -0.02 -0.04 1.90 1.79 1mndA1 ARG 232 HB3 -0.00 0.13 0.11 -0.04 1.80 2.00 1mndA1 ARG 232 HG2 -0.02 0.21 -0.05 -0.04 1.67 1.77 1mndA1 ARG 232 HG3 -0.03 -0.12 -0.14 -0.04 1.67 1.34 1mndA1 ARG 232 HD2 -0.33 -0.10 0.11 -0.04 3.22 2.86 1mndA1 ARG 232 HD3 -0.11 0.07 0.13 -0.04 3.22 3.27 1mndA1 ASN 233 H 0.07 0.25 0.12 -0.55 8.53 8.42 1mndA1 ASN 233 HA 0.07 0.17 0.50 -0.75 4.76 4.75 1mndA1 ASN 233 HB2 0.08 0.23 -0.21 -0.04 2.88 2.94 1mndA1 ASN 233 HB3 0.06 -0.08 -0.14 -0.04 2.79 2.59 1mndA1 ASN 233 HD21 0.07 0.05 -0.01 -0.04 7.03 7.09 1mndA1 ASN 233 HD22 0.08 -0.09 0.07 -0.04 7.74 7.75 1mndA1 ASN 234 H 0.07 0.25 0.07 -0.55 8.53 8.37 1mndA1 ASN 234 HA 0.04 0.13 0.64 -0.75 4.76 4.82 1mndA1 ASN 234 HB2 0.05 0.03 0.02 -0.04 2.88 2.94 1mndA1 ASN 234 HB3 0.02 -0.00 0.01 -0.04 2.79 2.78 1mndA1 ASN 234 HD21 -0.02 0.06 -0.07 -0.04 7.03 6.95 1mndA1 ASN 234 HD22 0.01 -0.01 -0.33 -0.04 7.74 7.37 1mndA1 ASN 235 H 0.08 0.03 -0.61 -0.55 8.53 7.49 1mndA1 ASN 235 HA 0.23 0.13 0.39 -0.75 4.76 4.76 1mndA1 ASN 235 HB2 0.13 0.10 -0.29 -0.04 2.88 2.78 1mndA1 ASN 235 HB3 0.09 -0.05 0.03 -0.04 2.79 2.83 1mndA1 ASN 235 HD21 0.09 0.02 -0.11 -0.04 7.03 7.00 1mndA1 ASN 235 HD22 0.07 -0.04 -0.05 -0.04 7.74 7.68 1mndA1 SER 236 H 0.03 0.45 -0.21 -0.55 8.46 8.18 1mndA1 SER 236 HA 0.02 0.07 0.90 -0.75 4.49 4.72 1mndA1 SER 236 HB2 0.03 -0.07 0.09 -0.04 3.95 3.96 1mndA1 SER 236 HB3 -0.01 0.19 0.08 -0.04 3.93 4.14 1mndA1 SER 237 H -0.02 0.08 0.15 -0.55 8.46 8.12 1mndA1 SER 237 HA -0.08 0.23 0.60 -0.75 4.49 4.48 1mndA1 SER 237 HB2 -0.14 -0.02 0.21 -0.04 3.95 3.96 1mndA1 SER 237 HB3 -0.25 0.16 0.07 -0.04 3.93 3.88 1mndA1 ARG 238 H 0.05 0.94 0.50 -0.55 8.46 9.40 1mndA1 ARG 238 HA 0.02 -0.07 0.33 -0.75 4.34 3.87 1mndA1 ARG 238 HB2 0.22 0.18 -0.06 -0.04 1.90 2.20 1mndA1 ARG 238 HB3 0.03 -0.05 0.15 -0.04 1.80 1.89 1mndA1 ARG 238 HG2 -0.05 0.13 -0.21 -0.04 1.67 1.49 1mndA1 ARG 238 HG3 -0.26 0.02 -0.29 -0.04 1.67 1.10 1mndA1 ARG 238 HD2 -0.18 0.05 -0.13 -0.04 3.22 2.93 1mndA1 ARG 238 HD3 -0.10 -0.06 -0.03 -0.04 3.22 2.99 1mndA1 PHE 239 H -0.12 0.22 -0.94 -0.55 8.34 6.95 1mndA1 PHE 239 HA 0.01 0.23 0.29 -0.75 4.62 4.40 1mndA1 PHE 239 HB2 0.02 0.12 -0.13 -0.04 3.15 3.11 1mndA1 PHE 239 HB3 -0.18 0.07 -0.02 -0.04 3.06 2.88 1mndA1 PHE 239 HD2 0.14 0.01 -0.09 -0.04 7.28 7.30 1mndA1 PHE 239 HE2 0.33 0.07 0.01 -0.04 7.38 7.76 1mndA1 PHE 239 HZ 0.35 -0.05 -0.05 -0.04 7.32 7.53 1mndA1 GLY 240 H 0.15 0.08 -0.04 -0.55 8.43 8.07 1mndA1 GLY 240 HA2 -0.08 0.15 0.35 -0.51 4.01 3.91 1mndA1 GLY 240 HA3 -0.03 -0.07 0.32 -0.51 4.01 3.72 1mndA1 LYS 241 H -0.04 0.25 0.07 -0.55 8.42 8.15 1mndA1 LYS 241 HA 0.55 0.22 0.39 -0.75 4.32 4.73 1mndA1 LYS 241 HB2 0.30 -0.05 -0.10 -0.04 1.87 1.98 1mndA1 LYS 241 HB3 0.36 0.24 -0.05 -0.04 1.79 2.31 1mndA1 LYS 241 HG2 0.01 0.10 0.00 -0.04 1.46 1.54 1mndA1 LYS 241 HG3 0.09 -0.04 -0.24 -0.04 1.46 1.23 1mndA1 LYS 241 HD2 0.08 -0.06 -0.15 -0.04 1.69 1.52 1mndA1 LYS 241 HD3 -0.42 0.14 -0.21 -0.04 1.68 1.14 1mndA1 LYS 241 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.78 1mndA1 LYS 241 HE3 -0.14 -0.08 -0.09 -0.04 2.99 2.64 1mndA1 PHE 242 H 0.48 0.60 0.23 -0.55 8.34 9.10 1mndA1 PHE 242 HA 0.06 0.25 0.85 -0.75 4.62 5.02 1mndA1 PHE 242 HB2 0.14 -0.06 -0.05 -0.04 3.15 3.14 1mndA1 PHE 242 HB3 0.21 0.05 0.09 -0.04 3.06 3.37 1mndA1 PHE 242 HD2 0.02 -0.04 -0.24 -0.04 7.28 6.98 1mndA1 PHE 242 HE2 -0.09 0.03 -0.26 -0.04 7.38 7.02 1mndA1 PHE 242 HZ 0.06 0.08 -0.13 -0.04 7.32 7.29 1mndA1 ILE 243 H -0.45 0.51 0.27 -0.55 8.25 8.03 1mndA1 ILE 243 HA -0.17 0.27 1.10 -0.75 4.18 4.63 1mndA1 ILE 243 HB -0.14 -0.07 0.18 -0.04 1.89 1.82 1mndA1 ILE 243 HG12 -0.00 -0.11 -0.46 -0.04 1.49 0.88 1mndA1 ILE 243 HG13 -0.01 -0.01 -0.09 -0.04 1.21 1.06 1mndA1 ILE 243 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.67 1mndA1 ILE 243 HD13 0.02 0.00 -0.14 -0.04 0.88 0.73 1mndA1 GLU 244 H -0.22 0.83 0.33 -0.55 8.60 9.00 1mndA1 GLU 244 HA -0.27 0.23 1.08 -0.75 4.29 4.58 1mndA1 GLU 244 HB2 -0.20 0.06 0.14 -0.04 2.09 2.05 1mndA1 GLU 244 HB3 -0.14 0.01 -0.06 -0.04 1.99 1.76 1mndA1 GLU 244 HG2 -0.83 0.04 -0.11 -0.04 2.34 1.40 1mndA1 GLU 244 HG3 -0.49 -0.06 -0.14 -0.04 2.34 1.62 1mndA1 ILE 245 H 0.00 0.74 0.33 -0.55 8.25 8.78 1mndA1 ILE 245 HA -0.16 0.15 1.01 -0.75 4.18 4.42 1mndA1 ILE 245 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 1mndA1 ILE 245 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.40 1mndA1 ILE 245 HG13 -0.00 -0.06 -0.05 -0.04 1.21 1.06 1mndA1 ILE 245 HG23 -0.31 0.01 -0.05 -0.04 0.93 0.53 1mndA1 ILE 245 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.65 1mndA1 GLN 246 H -0.24 0.77 0.44 -0.55 8.47 8.91 1mndA1 GLN 246 HA -0.05 0.18 1.32 -0.75 4.36 5.06 1mndA1 GLN 246 HB2 -0.08 0.09 -0.10 -0.04 2.15 2.02 1mndA1 GLN 246 HB3 -0.01 -0.02 -0.07 -0.04 2.02 1.88 1mndA1 GLN 246 HG2 0.06 -0.02 -0.24 -0.04 2.40 2.16 1mndA1 GLN 246 HG3 -0.04 -0.11 -0.52 -0.04 2.39 1.68 1mndA1 GLN 246 HE21 -0.03 -0.01 -0.21 -0.04 6.97 6.68 1mndA1 GLN 246 HE22 -0.00 -0.02 -0.20 -0.04 7.69 7.42 1mndA1 PHE 247 H 0.05 0.62 0.45 -0.55 8.34 8.90 1mndA1 PHE 247 HA 0.11 0.30 0.86 -0.75 4.62 5.13 1mndA1 PHE 247 HB2 0.19 0.09 -0.04 -0.04 3.15 3.36 1mndA1 PHE 247 HB3 0.21 0.03 -0.08 -0.04 3.06 3.17 1mndA1 PHE 247 HD2 0.09 0.03 -0.38 -0.04 7.28 6.98 1mndA1 PHE 247 HE2 -0.15 0.01 -0.15 -0.04 7.38 7.05 1mndA1 PHE 247 HZ -0.38 -0.04 -0.16 -0.04 7.32 6.69 1mndA1 ASN 248 H 0.34 0.24 0.28 -0.55 8.53 8.84 1mndA1 ASN 248 HA 0.13 0.11 0.81 -0.75 4.76 5.06 1mndA1 ASN 248 HB2 0.07 -0.09 0.25 -0.04 2.88 3.07 1mndA1 ASN 248 HB3 0.10 0.18 0.14 -0.04 2.79 3.17 1mndA1 ASN 248 HD21 -0.01 -0.00 0.07 -0.04 7.03 7.05 1mndA1 ASN 248 HD22 0.08 0.17 0.02 -0.04 7.74 7.97 1mndA1 ASN 249 H 0.09 0.14 0.14 -0.55 8.53 8.36 1mndA1 ASN 249 HA 0.26 0.17 0.45 -0.75 4.76 4.89 1mndA1 ASN 249 HB2 0.06 0.04 -0.00 -0.04 2.88 2.94 1mndA1 ASN 249 HB3 0.05 0.06 0.11 -0.04 2.79 2.97 1mndA1 ASN 249 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 1mndA1 ASN 249 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 1mndA1 ALA 250 H 0.10 -0.12 -0.23 -0.55 8.40 7.60 1mndA1 ALA 250 HA 0.06 0.16 0.50 -0.75 4.34 4.30 1mndA1 ALA 250 HB3 -0.02 -0.04 0.09 -0.04 1.41 1.39 1mndA1 GLY 251 H 0.29 -0.41 0.13 -0.55 8.43 7.90 1mndA1 GLY 251 HA2 0.21 0.14 0.29 -0.51 4.01 4.14 1mndA1 GLY 251 HA3 0.19 0.11 0.35 -0.51 4.01 4.16 1mndA1 PHE 252 H 0.45 -0.31 0.22 -0.55 8.34 8.15 1mndA1 PHE 252 HA 0.19 0.36 0.97 -0.75 4.62 5.38 1mndA1 PHE 252 HB2 0.09 -0.18 0.10 -0.04 3.15 3.12 1mndA1 PHE 252 HB3 0.08 0.18 -0.00 -0.04 3.06 3.27 1mndA1 PHE 252 HD2 0.06 -0.06 -0.18 -0.04 7.28 7.06 1mndA1 PHE 252 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 1mndA1 PHE 252 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 1mndA1 ILE 253 H 0.14 0.57 0.31 -0.55 8.25 8.72 1mndA1 ILE 253 HA -0.12 0.16 0.94 -0.75 4.18 4.41 1mndA1 ILE 253 HB -0.04 0.06 0.25 -0.04 1.89 2.11 1mndA1 ILE 253 HG12 0.20 0.07 -0.13 -0.04 1.49 1.59 1mndA1 ILE 253 HG13 -0.11 -0.05 -0.12 -0.04 1.21 0.89 1mndA1 ILE 253 HG23 -0.16 -0.03 -0.09 -0.04 0.93 0.61 1mndA1 ILE 253 HD13 -1.07 0.01 -0.22 -0.04 0.88 -0.44 1mndA1 SER 254 H -0.04 0.71 0.57 -0.55 8.46 9.16 1mndA1 SER 254 HA 0.02 -0.01 0.66 -0.75 4.49 4.41 1mndA1 SER 254 HB2 0.01 0.05 0.13 -0.04 3.95 4.11 1mndA1 SER 254 HB3 0.05 -0.16 0.06 -0.04 3.93 3.83 1mndA1 GLY 255 H -0.13 0.19 0.19 -0.55 8.43 8.13 1mndA1 GLY 255 HA2 -0.08 -0.11 0.30 -0.51 4.01 3.61 1mndA1 GLY 255 HA3 -0.06 0.37 0.85 -0.51 4.01 4.66 1mndA1 ALA 256 H -0.07 0.67 0.42 -0.55 8.40 8.87 1mndA1 ALA 256 HA -0.10 0.16 0.92 -0.75 4.34 4.56 1mndA1 ALA 256 HB3 -0.10 -0.04 0.02 -0.04 1.41 1.25 1mndA1 SER 257 H -0.09 0.50 0.34 -0.55 8.46 8.66 1mndA1 SER 257 HA -0.06 0.16 0.82 -0.75 4.49 4.65 1mndA1 SER 257 HB2 -0.05 0.04 0.02 -0.04 3.95 3.91 1mndA1 SER 257 HB3 -0.06 0.06 -0.14 -0.04 3.93 3.74 1mndA1 ILE 258 H -0.04 0.21 0.21 -0.55 8.25 8.07 1mndA1 ILE 258 HA -0.02 0.30 1.26 -0.75 4.18 4.97 1mndA1 ILE 258 HB 0.01 -0.02 -0.01 -0.04 1.89 1.82 1mndA1 ILE 258 HG12 0.00 0.01 -0.13 -0.04 1.49 1.33 1mndA1 ILE 258 HG13 -0.03 -0.07 -0.25 -0.04 1.21 0.82 1mndA1 ILE 258 HG23 0.12 -0.02 -0.12 -0.04 0.93 0.86 1mndA1 ILE 258 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1mndA1 GLN 259 H 0.15 0.55 0.22 -0.55 8.47 8.85 1mndA1 GLN 259 HA 0.02 0.08 0.81 -0.75 4.36 4.52 1mndA1 GLN 259 HB2 0.02 0.06 0.01 -0.04 2.15 2.20 1mndA1 GLN 259 HB3 0.17 0.00 -0.12 -0.04 2.02 2.03 1mndA1 GLN 259 HG2 0.20 -0.05 -0.01 -0.04 2.40 2.50 1mndA1 GLN 259 HG3 0.23 -0.10 0.07 -0.04 2.39 2.55 1mndA1 GLN 259 HE21 -0.34 -0.03 0.01 -0.04 6.97 6.56 1mndA1 GLN 259 HE22 -0.23 -0.05 -0.00 -0.04 7.69 7.36 1mndA1 SER 260 H 0.08 0.13 0.04 -0.55 8.46 8.17 1mndA1 SER 260 HA 0.57 0.19 0.52 -0.75 4.49 5.02 1mndA1 SER 260 HB2 0.48 0.03 0.06 -0.04 3.95 4.48 1mndA1 SER 260 HB3 0.10 -0.03 0.07 -0.04 3.93 4.03 1mndA1 TYR 261 H 0.66 0.32 0.03 -0.55 8.29 8.74 1mndA1 TYR 261 HA 0.18 0.22 0.67 -0.75 4.56 4.88 1mndA1 TYR 261 HB2 0.18 -0.12 -0.07 -0.04 3.06 3.00 1mndA1 TYR 261 HB3 0.18 -0.22 0.13 -0.04 2.98 3.03 1mndA1 TYR 261 HD2 0.30 -0.06 -0.37 -0.04 7.15 6.97 1mndA1 TYR 261 HE2 0.09 0.20 0.08 -0.04 6.85 7.19 1mndA1 LEU 262 H 0.21 0.12 0.08 -0.55 8.37 8.23 1mndA1 LEU 262 HA 0.05 0.09 0.36 -0.75 4.35 4.09 1mndA1 LEU 262 HB2 -0.17 -0.05 0.02 -0.04 1.64 1.39 1mndA1 LEU 262 HB3 -0.15 0.06 0.05 -0.04 1.64 1.55 1mndA1 LEU 262 HG -0.18 0.02 0.13 -0.04 1.64 1.57 1mndA1 LEU 262 HD13 -0.22 -0.03 0.05 -0.04 0.93 0.69 1mndA1 LEU 262 HD23 -1.90 0.01 -0.04 -0.04 0.89 -1.08 1mndA1 LEU 263 H 0.04 0.22 0.30 -0.55 8.37 8.39 1mndA1 LEU 263 HA 0.12 0.28 1.03 -0.75 4.35 5.03 1mndA1 LEU 263 HB2 -0.36 0.02 0.14 -0.04 1.64 1.40 1mndA1 LEU 263 HB3 -0.11 -0.03 0.27 -0.04 1.64 1.73 1mndA1 LEU 263 HG 0.04 -0.03 -0.50 -0.04 1.64 1.11 1mndA1 LEU 263 HD13 -0.36 0.07 -0.04 -0.04 0.93 0.56 1mndA1 LEU 263 HD23 -0.23 -0.02 0.00 -0.04 0.89 0.60 1mndA1 GLU 264 H 0.07 0.44 0.22 -0.55 8.60 8.79 1mndA1 GLU 264 HA 0.03 -0.12 0.44 -0.75 4.29 3.88 1mndA1 GLU 264 HB2 0.01 -0.06 0.11 -0.04 2.09 2.10 1mndA1 GLU 264 HB3 0.03 0.18 0.24 -0.04 1.99 2.39 1mndA1 GLU 264 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1mndA1 GLU 264 HG3 0.03 -0.15 -0.00 -0.04 2.34 2.18 1mndA1 LYS 265 H 0.06 0.14 0.36 -0.55 8.42 8.42 1mndA1 LYS 265 HA 0.13 0.22 0.60 -0.75 4.32 4.52 1mndA1 LYS 265 HB2 0.06 -0.03 -0.04 -0.04 1.87 1.82 1mndA1 LYS 265 HB3 0.13 0.04 0.17 -0.04 1.79 2.08 1mndA1 LYS 265 HG2 0.07 0.45 0.31 -0.04 1.46 2.24 1mndA1 LYS 265 HG3 0.06 -0.08 0.13 -0.04 1.46 1.52 1mndA1 LYS 265 HD2 0.10 -0.00 0.13 -0.04 1.69 1.88 1mndA1 LYS 265 HD3 0.06 0.04 0.13 -0.04 1.68 1.87 1mndA1 LYS 265 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.92 1mndA1 LYS 265 HE3 0.04 0.09 -0.04 -0.04 2.99 3.03 1mndA1 SER 266 H 0.06 0.00 -0.01 -0.55 8.46 7.96 1mndA1 SER 266 HA 0.05 0.10 0.38 -0.75 4.49 4.26 1mndA1 SER 266 HB2 0.16 0.08 0.03 -0.04 3.95 4.19 1mndA1 SER 266 HB3 0.12 0.03 0.08 -0.04 3.93 4.11 1mndA1 ARG 267 H 0.01 0.06 -0.39 -0.55 8.46 7.58 1mndA1 ARG 267 HA -0.12 0.43 0.27 -0.75 4.34 4.17 1mndA1 ARG 267 HB2 -0.12 0.04 0.01 -0.04 1.90 1.79 1mndA1 ARG 267 HB3 -0.21 0.10 -0.24 -0.04 1.80 1.41 1mndA1 ARG 267 HG2 -0.25 0.17 0.09 -0.04 1.67 1.63 1mndA1 ARG 267 HG3 -0.22 -0.11 0.09 -0.04 1.67 1.39 1mndA1 ARG 267 HD2 -0.27 0.03 0.00 -0.04 3.22 2.95 1mndA1 ARG 267 HD3 -0.36 0.12 -0.03 -0.04 3.22 2.91 1mndA1 VAL 268 H -0.04 0.41 -0.46 -0.55 8.24 7.59 1mndA1 VAL 268 HA -0.19 -0.01 0.46 -0.75 4.13 3.64 1mndA1 VAL 268 HB -0.19 0.04 0.01 -0.04 2.12 1.95 1mndA1 VAL 268 HG13 -0.10 -0.02 -0.01 -0.04 0.97 0.80 1mndA1 VAL 268 HG23 -0.27 0.00 0.07 -0.04 0.95 0.71 1mndA1 VAL 269 H -0.18 0.80 -0.03 -0.55 8.24 8.28 1mndA1 VAL 269 HA -1.27 0.18 0.93 -0.75 4.13 3.21 1mndA1 VAL 269 HB -0.07 -0.06 0.15 -0.04 2.12 2.09 1mndA1 VAL 269 HG13 -0.31 -0.03 0.01 -0.04 0.97 0.60 1mndA1 VAL 269 HG23 -0.06 0.00 0.07 -0.04 0.95 0.92 1mndA1 PHE 270 H -0.07 0.29 -0.21 -0.55 8.34 7.80 1mndA1 PHE 270 HA -0.04 0.08 0.35 -0.75 4.62 4.26 1mndA1 PHE 270 HB2 -0.01 0.10 0.10 -0.04 3.15 3.30 1mndA1 PHE 270 HB3 -0.05 -0.09 -0.48 -0.04 3.06 2.41 1mndA1 PHE 270 HD2 -0.03 0.02 -0.19 -0.04 7.28 7.04 1mndA1 PHE 270 HE2 -0.03 -0.05 -0.17 -0.04 7.38 7.08 1mndA1 PHE 270 HZ -0.04 -0.08 -0.14 -0.04 7.32 7.01 1mndA1 GLN 271 H -0.47 0.34 0.07 -0.55 8.47 7.87 1mndA1 GLN 271 HA -0.97 -0.04 0.52 -0.75 4.36 3.12 1mndA1 GLN 271 HB2 -0.30 -0.09 -0.07 -0.04 2.15 1.66 1mndA1 GLN 271 HB3 -0.30 0.16 -0.17 -0.04 2.02 1.66 1mndA1 GLN 271 HG2 -0.18 0.07 -0.23 -0.04 2.40 2.02 1mndA1 GLN 271 HG3 -0.10 -0.05 -0.47 -0.04 2.39 1.73 1mndA1 GLN 271 HE21 -0.02 0.31 -0.38 -0.04 6.97 6.84 1mndA1 GLN 271 HE22 -0.02 -0.09 -0.23 -0.04 7.69 7.31 1mndA1 SER 272 H -0.49 0.03 0.05 -0.55 8.46 7.51 1mndA1 SER 272 HA -0.15 0.10 0.27 -0.75 4.49 3.96 1mndA1 SER 272 HB2 -0.26 0.01 0.10 -0.04 3.95 3.76 1mndA1 SER 272 HB3 -0.12 -0.16 0.18 -0.04 3.93 3.80 1mndA1 GLU 273 H -0.06 0.00 0.14 -0.55 8.60 8.15 1mndA1 GLU 273 HA -0.03 0.10 0.36 -0.75 4.29 3.97 1mndA1 GLU 273 HB2 -0.03 -0.13 0.20 -0.04 2.09 2.10 1mndA1 GLU 273 HB3 -0.02 0.10 0.06 -0.04 1.99 2.09 1mndA1 GLU 273 HG2 -0.00 -0.02 0.12 -0.04 2.34 2.39 1mndA1 GLU 273 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 1mndA1 THR 274 H -0.05 -0.06 -0.08 -0.55 8.28 7.55 1mndA1 THR 274 HA -0.04 0.51 0.87 -0.75 4.39 4.98 1mndA1 THR 274 HB -0.03 0.02 0.00 -0.04 4.32 4.27 1mndA1 THR 274 HG23 -0.03 -0.05 0.09 -0.04 1.22 1.20 1mndA1 GLU 275 H -0.08 0.40 -0.16 -0.55 8.60 8.21 1mndA1 GLU 275 HA -0.07 0.15 0.73 -0.75 4.29 4.35 1mndA1 GLU 275 HB2 -0.16 -0.01 -0.18 -0.04 2.09 1.69 1mndA1 GLU 275 HB3 -0.13 0.12 0.11 -0.04 1.99 2.04 1mndA1 GLU 275 HG2 -0.12 0.45 0.41 -0.04 2.34 3.04 1mndA1 GLU 275 HG3 -0.09 0.01 -0.12 -0.04 2.34 2.10 1mndA1 ARG 276 H -0.05 0.39 0.22 -0.55 8.46 8.47 1mndA1 ARG 276 HA 0.17 0.25 0.74 -0.75 4.34 4.74 1mndA1 ARG 276 HB2 -0.00 -0.16 -0.06 -0.04 1.90 1.63 1mndA1 ARG 276 HB3 -0.10 -0.09 -0.04 -0.04 1.80 1.53 1mndA1 ARG 276 HG2 -0.24 0.61 -0.10 -0.04 1.67 1.89 1mndA1 ARG 276 HG3 -0.19 -0.05 -0.43 -0.04 1.67 0.96 1mndA1 ARG 276 HD2 -1.37 0.02 -0.26 -0.04 3.22 1.57 1mndA1 ARG 276 HD3 -0.42 -0.08 -0.50 -0.04 3.22 2.17 1mndA1 ASN 277 H 0.50 0.10 0.12 -0.55 8.53 8.70 1mndA1 ASN 277 HA -0.07 0.19 0.38 -0.75 4.76 4.51 1mndA1 ASN 277 HB2 -0.21 0.20 0.18 -0.04 2.88 3.02 1mndA1 ASN 277 HB3 0.05 -0.33 0.24 -0.04 2.79 2.71 1mndA1 ASN 277 HD21 -0.94 0.02 0.14 -0.04 7.03 6.21 1mndA1 ASN 277 HD22 -1.84 -0.11 0.02 -0.04 7.74 5.77 1mndA1 TYR 278 H 0.53 0.18 0.12 -0.55 8.29 8.57 1mndA1 TYR 278 HA 0.13 0.32 0.62 -0.75 4.56 4.87 1mndA1 TYR 278 HB2 0.45 -0.06 -0.04 -0.04 3.06 3.37 1mndA1 TYR 278 HB3 0.02 -0.04 0.03 -0.04 2.98 2.95 1mndA1 TYR 278 HD2 0.09 -0.05 -0.19 -0.04 7.15 6.96 1mndA1 TYR 278 HE2 -0.03 -0.21 -0.20 -0.04 6.85 6.37 1mndA1 HIS 279 H 0.15 0.49 0.17 -0.55 8.41 8.68 1mndA1 HIS 279 HA 0.35 -0.03 0.36 -0.75 4.63 4.56 1mndA1 HIS 279 HB2 0.13 0.15 0.15 -0.04 3.26 3.65 1mndA1 HIS 279 HB3 0.10 -0.07 0.01 -0.04 3.20 3.19 1mndA1 HIS 279 HD2 0.08 -0.00 -0.15 -0.04 6.97 6.85 1mndA1 HIS 279 HE1 -0.00 -0.21 -0.04 -0.04 7.75 7.45 1mndA1 ILE 280 H 0.06 0.78 0.04 -0.55 8.25 8.57 1mndA1 ILE 280 HA -0.11 -0.04 0.30 -0.75 4.18 3.58 1mndA1 ILE 280 HB -0.26 0.01 -0.13 -0.04 1.89 1.47 1mndA1 ILE 280 HG12 -0.46 -0.03 -0.30 -0.04 1.49 0.66 1mndA1 ILE 280 HG13 -0.11 0.22 0.06 -0.04 1.21 1.34 1mndA1 ILE 280 HG23 -1.23 -0.03 -0.07 -0.04 0.93 -0.44 1mndA1 ILE 280 HD13 -0.51 -0.02 -0.07 -0.04 0.88 0.25 1mndA1 PHE 281 H -0.13 0.23 -0.32 -0.55 8.34 7.57 1mndA1 PHE 281 HA -0.10 0.03 0.32 -0.75 4.62 4.12 1mndA1 PHE 281 HB2 -0.40 0.12 0.21 -0.04 3.15 3.04 1mndA1 PHE 281 HB3 -0.38 -0.01 -0.03 -0.04 3.06 2.60 1mndA1 PHE 281 HD2 -0.00 -0.11 0.06 -0.04 7.28 7.19 1mndA1 PHE 281 HE2 0.06 0.07 -0.06 -0.04 7.38 7.41 1mndA1 PHE 281 HZ -0.24 0.03 -0.01 -0.04 7.32 7.05 1mndA1 TYR 282 H 0.07 0.32 -0.08 -0.55 8.29 8.05 1mndA1 TYR 282 HA 0.05 0.01 0.48 -0.75 4.56 4.35 1mndA1 TYR 282 HB2 0.06 0.07 0.22 -0.04 3.06 3.37 1mndA1 TYR 282 HB3 0.01 -0.04 0.10 -0.04 2.98 3.01 1mndA1 TYR 282 HD2 0.15 0.00 -0.11 -0.04 7.15 7.15 1mndA1 TYR 282 HE2 0.09 -0.04 -0.01 -0.04 6.85 6.85 1mndA1 GLN 283 H 0.08 1.00 0.04 -0.55 8.47 9.04 1mndA1 GLN 283 HA -0.05 0.01 0.25 -0.75 4.36 3.81 1mndA1 GLN 283 HB2 -0.08 0.01 0.11 -0.04 2.15 2.15 1mndA1 GLN 283 HB3 0.01 -0.10 0.01 -0.04 2.02 1.90 1mndA1 GLN 283 HG2 0.05 -0.06 0.05 -0.04 2.40 2.39 1mndA1 GLN 283 HG3 0.09 0.12 -0.18 -0.04 2.39 2.38 1mndA1 GLN 283 HE21 0.08 0.05 -0.11 -0.04 6.97 6.96 1mndA1 GLN 283 HE22 0.16 -0.05 -0.15 -0.04 7.69 7.61 1mndA1 LEU 284 H -0.32 1.01 -0.01 -0.55 8.37 8.50 1mndA1 LEU 284 HA -1.67 -0.05 0.27 -0.75 4.35 2.16 1mndA1 LEU 284 HB2 -0.30 -0.01 0.06 -0.04 1.64 1.35 1mndA1 LEU 284 HB3 -0.20 0.09 0.11 -0.04 1.64 1.61 1mndA1 LEU 284 HG -0.22 0.01 -0.24 -0.04 1.64 1.15 1mndA1 LEU 284 HD13 -0.48 -0.03 -0.01 -0.04 0.93 0.37 1mndA1 LEU 284 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1mndA1 LEU 285 H -0.16 0.40 -0.15 -0.55 8.37 7.91 1mndA1 LEU 285 HA -0.07 -0.00 0.27 -0.75 4.35 3.79 1mndA1 LEU 285 HB2 0.01 0.06 0.19 -0.04 1.64 1.87 1mndA1 LEU 285 HB3 0.03 -0.07 -0.04 -0.04 1.64 1.53 1mndA1 LEU 285 HG -0.02 0.09 0.09 -0.04 1.64 1.77 1mndA1 LEU 285 HD13 0.21 0.03 -0.06 -0.04 0.93 1.07 1mndA1 LEU 285 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 1mndA1 ALA 286 H -0.05 0.60 0.03 -0.55 8.40 8.43 1mndA1 ALA 286 HA -0.01 -0.06 0.38 -0.75 4.34 3.89 1mndA1 ALA 286 HB3 -0.01 -0.03 -0.18 -0.04 1.41 1.15 1mndA1 GLY 287 H -0.21 0.81 -0.06 -0.55 8.43 8.43 1mndA1 GLY 287 HA2 0.08 0.08 0.80 -0.51 4.01 4.45 1mndA1 GLY 287 HA3 0.25 -0.04 0.39 -0.51 4.01 4.10 1mndA1 ALA 288 H -0.12 0.50 -0.19 -0.55 8.40 8.04 1mndA1 ALA 288 HA 0.31 -0.01 0.69 -0.75 4.34 4.58 1mndA1 ALA 288 HB3 -0.08 -0.03 0.04 -0.04 1.41 1.30 1mndA1 THR 289 H 0.12 0.09 0.20 -0.55 8.28 8.14 1mndA1 THR 289 HA 0.05 0.16 0.42 -0.75 4.39 4.26 1mndA1 THR 289 HB 0.03 -0.05 0.17 -0.04 4.32 4.44 1mndA1 THR 289 HG23 0.04 0.05 0.10 -0.04 1.22 1.38 1mndA1 ALA 290 H 0.03 0.18 0.17 -0.55 8.40 8.23 1mndA1 ALA 290 HA 0.02 0.16 0.37 -0.75 4.34 4.14 1mndA1 ALA 290 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 1mndA1 GLU 291 H 0.03 -0.00 -0.40 -0.55 8.60 7.68 1mndA1 GLU 291 HA 0.02 0.10 0.01 -0.75 4.29 3.67 1mndA1 GLU 291 HB2 0.03 -0.05 0.01 -0.04 2.09 2.04 1mndA1 GLU 291 HB3 0.02 0.06 -0.07 -0.04 1.99 1.96 1mndA1 GLU 291 HG2 0.02 0.06 -0.00 -0.04 2.34 2.37 1mndA1 GLU 291 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.29 1mndA1 GLU 292 H 0.04 0.01 -0.07 -0.55 8.60 8.04 1mndA1 GLU 292 HA 0.03 0.06 0.49 -0.75 4.29 4.12 1mndA1 GLU 292 HB2 0.08 0.09 0.01 -0.04 2.09 2.22 1mndA1 GLU 292 HB3 0.08 0.02 0.12 -0.04 1.99 2.17 1mndA1 GLU 292 HG2 0.06 -0.12 0.19 -0.04 2.34 2.42 1mndA1 GLU 292 HG3 0.09 0.05 0.12 -0.04 2.34 2.55 1mndA1 LYS 293 H 0.03 0.56 -0.22 -0.55 8.42 8.24 1mndA1 LYS 293 HA 0.02 -0.04 0.12 -0.75 4.32 3.67 1mndA1 LYS 293 HB2 0.02 0.18 -0.18 -0.04 1.87 1.85 1mndA1 LYS 293 HB3 0.03 0.02 -0.11 -0.04 1.79 1.69 1mndA1 LYS 293 HG2 0.02 -0.10 -0.11 -0.04 1.46 1.23 1mndA1 LYS 293 HG3 -0.01 0.06 -0.08 -0.04 1.46 1.38 1mndA1 LYS 293 HD2 0.02 -0.06 -0.19 -0.04 1.69 1.42 1mndA1 LYS 293 HD3 0.00 0.16 -0.07 -0.04 1.68 1.73 1mndA1 LYS 293 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.85 1mndA1 LYS 293 HE3 0.02 0.04 -0.17 -0.04 2.99 2.84 1mndA1 LYS 294 H 0.01 0.26 -0.79 -0.55 8.42 7.35 1mndA1 LYS 294 HA 0.03 0.00 0.55 -0.75 4.32 4.14 1mndA1 LYS 294 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1mndA1 LYS 294 HB3 0.01 0.22 0.34 -0.04 1.79 2.32 1mndA1 LYS 294 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 1mndA1 LYS 294 HG3 0.02 -0.09 0.01 -0.04 1.46 1.36 1mndA1 LYS 294 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1mndA1 LYS 294 HD3 -0.01 0.01 -0.33 -0.04 1.68 1.30 1mndA1 LYS 294 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 1mndA1 LYS 294 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1mndA1 ALA 295 H -0.02 0.89 0.36 -0.55 8.40 9.08 1mndA1 ALA 295 HA -0.14 -0.02 0.47 -0.75 4.34 3.89 1mndA1 ALA 295 HB3 -0.03 -0.05 0.16 -0.04 1.41 1.46 1mndA1 LEU 296 H -0.07 0.37 -0.58 -0.55 8.37 7.55 1mndA1 LEU 296 HA -0.10 0.20 0.84 -0.75 4.35 4.53 1mndA1 LEU 296 HB2 0.02 -0.01 -0.18 -0.04 1.64 1.42 1mndA1 LEU 296 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 1mndA1 LEU 296 HG 0.04 0.00 -0.04 -0.04 1.64 1.60 1mndA1 LEU 296 HD13 0.01 0.03 -0.21 -0.04 0.93 0.72 1mndA1 LEU 296 HD23 0.07 -0.04 -0.21 -0.04 0.89 0.67 1mndA1 HIS 297 H -0.20 0.51 -0.19 -0.55 8.41 7.99 1mndA1 HIS 297 HA 0.09 0.04 0.38 -0.75 4.63 4.39 1mndA1 HIS 297 HB2 0.27 0.08 0.04 -0.04 3.26 3.61 1mndA1 HIS 297 HB3 0.12 -0.11 0.16 -0.04 3.20 3.33 1mndA1 HIS 297 HD2 0.03 -0.02 0.05 -0.04 6.97 6.98 1mndA1 HIS 297 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 1mndA1 LEU 298 H 0.11 0.32 -0.28 -0.55 8.37 7.98 1mndA1 LEU 298 HA 0.35 0.05 0.48 -0.75 4.35 4.47 1mndA1 LEU 298 HB2 0.06 -0.03 0.00 -0.04 1.64 1.64 1mndA1 LEU 298 HB3 0.09 -0.01 -0.15 -0.04 1.64 1.53 1mndA1 LEU 298 HG 0.04 0.00 -0.03 -0.04 1.64 1.61 1mndA1 LEU 298 HD13 -0.11 0.05 -0.03 -0.04 0.93 0.81 1mndA1 LEU 298 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.70 1mndA1 ALA 299 H 0.28 0.21 0.18 -0.55 8.40 8.52 1mndA1 ALA 299 HA 0.01 0.17 0.75 -0.75 4.34 4.52 1mndA1 ALA 299 HB3 -0.16 -0.02 0.02 -0.04 1.41 1.21 1mndA1 GLY 300 H -0.05 0.10 0.13 -0.55 8.43 8.06 1mndA1 GLY 300 HA2 0.00 0.14 0.43 -0.51 4.01 4.07 1mndA1 GLY 300 HA3 -0.04 -0.02 0.35 -0.51 4.01 3.79 1mndA1 PRO 301 HA 0.16 0.16 0.52 -0.51 4.44 4.78 1mndA1 PRO 301 HB2 0.13 0.03 -0.09 -0.04 2.28 2.30 1mndA1 PRO 301 HB3 0.17 0.06 0.13 -0.04 2.02 2.34 1mndA1 PRO 301 HG2 0.08 0.02 0.09 -0.04 2.03 2.17 1mndA1 PRO 301 HG3 0.14 0.09 0.13 -0.04 2.03 2.35 1mndA1 PRO 301 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 1mndA1 PRO 301 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 1mndA1 GLU 302 H -0.04 0.05 -0.33 -0.55 8.60 7.73 1mndA1 GLU 302 HA -0.03 0.11 0.37 -0.75 4.29 3.99 1mndA1 GLU 302 HB2 -0.08 0.05 -0.14 -0.04 2.09 1.87 1mndA1 GLU 302 HB3 -0.04 0.05 0.03 -0.04 1.99 1.99 1mndA1 GLU 302 HG2 -0.04 -0.15 0.03 -0.04 2.34 2.14 1mndA1 GLU 302 HG3 -0.04 0.04 0.00 -0.04 2.34 2.30 1mndA1 SER 303 H -0.27 0.14 -0.41 -0.55 8.46 7.38 1mndA1 SER 303 HA -0.27 0.03 0.32 -0.75 4.49 3.81 1mndA1 SER 303 HB2 -1.41 0.04 -0.09 -0.04 3.95 2.45 1mndA1 SER 303 HB3 -0.45 -0.05 0.04 -0.04 3.93 3.43 1mndA1 PHE 304 H -0.30 0.18 -0.52 -0.55 8.34 7.16 1mndA1 PHE 304 HA -0.13 0.16 0.62 -0.75 4.62 4.52 1mndA1 PHE 304 HB2 -0.13 0.02 0.02 -0.04 3.15 3.02 1mndA1 PHE 304 HB3 -0.19 -0.02 -0.07 -0.04 3.06 2.74 1mndA1 PHE 304 HD2 -0.14 0.02 -0.10 -0.04 7.28 7.02 1mndA1 PHE 304 HE2 -0.20 0.09 0.01 -0.04 7.38 7.24 1mndA1 PHE 304 HZ -0.16 0.04 0.13 -0.04 7.32 7.28 1mndA1 ASN 305 H -0.03 0.25 0.13 -0.55 8.53 8.33 1mndA1 ASN 305 HA 0.01 0.09 0.19 -0.75 4.76 4.30 1mndA1 ASN 305 HB2 -0.16 0.12 0.02 -0.04 2.88 2.82 1mndA1 ASN 305 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1mndA1 ASN 305 HD21 -0.06 -0.06 0.15 -0.04 7.03 7.02 1mndA1 ASN 305 HD22 -0.11 0.54 0.30 -0.04 7.74 8.44 1mndA1 TYR 306 H -0.07 0.09 -0.17 -0.55 8.29 7.59 1mndA1 TYR 306 HA -0.08 0.15 0.33 -0.75 4.56 4.21 1mndA1 TYR 306 HB2 -0.30 -0.11 0.04 -0.04 3.06 2.65 1mndA1 TYR 306 HB3 -0.38 0.11 0.15 -0.04 2.98 2.82 1mndA1 TYR 306 HD2 -0.13 -0.04 -0.06 -0.04 7.15 6.88 1mndA1 TYR 306 HE2 0.01 0.03 0.11 -0.04 6.85 6.96 1mndA1 LEU 307 H 0.05 0.17 -0.70 -0.55 8.37 7.34 1mndA1 LEU 307 HA 0.02 0.13 0.94 -0.75 4.35 4.68 1mndA1 LEU 307 HB2 0.07 0.44 0.16 -0.04 1.64 2.27 1mndA1 LEU 307 HB3 0.11 -0.13 0.04 -0.04 1.64 1.62 1mndA1 LEU 307 HG -0.02 -0.09 -0.16 -0.04 1.64 1.33 1mndA1 LEU 307 HD13 0.09 0.00 0.06 -0.04 0.93 1.03 1mndA1 LEU 307 HD23 -0.54 0.03 -0.15 -0.04 0.89 0.19 1mndA1 ASN 308 H 0.04 0.56 0.14 -0.55 8.53 8.73 1mndA1 ASN 308 HA 0.04 -0.06 0.34 -0.75 4.76 4.33 1mndA1 ASN 308 HB2 -0.00 -0.10 0.23 -0.04 2.88 2.97 1mndA1 ASN 308 HB3 0.00 -0.02 0.17 -0.04 2.79 2.89 1mndA1 ASN 308 HD21 -0.03 -0.18 -0.72 -0.04 7.03 6.06 1mndA1 ASN 308 HD22 -0.05 0.33 -0.39 -0.04 7.74 7.60 1mndA1 GLN 309 H 0.03 0.35 -0.29 -0.55 8.47 8.01 1mndA1 GLN 309 HA 0.02 0.18 0.97 -0.75 4.36 4.77 1mndA1 SER 310 H 0.01 -0.06 0.17 -0.55 8.46 8.02 1mndA1 SER 310 HA -0.03 0.28 0.99 -0.75 4.49 4.97 1mndA1 SER 310 HB2 -0.06 -0.43 0.03 -0.04 3.95 3.44 1mndA1 SER 310 HB3 -0.06 -0.01 -0.13 -0.04 3.93 3.68 1mndA1 GLY 311 H 0.00 -0.10 0.08 -0.55 8.43 7.85 1mndA1 GLY 311 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.73 1mndA1 GLY 311 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 1mndA1 CYS 312 H -0.00 0.11 -0.07 -0.55 8.50 7.99 1mndA1 CYS 312 HA -0.04 -0.02 0.58 -0.75 4.58 4.35 1mndA1 VAL 313 H -0.05 0.14 0.08 -0.55 8.24 7.86 1mndA1 VAL 313 HA -0.10 0.23 0.82 -0.75 4.13 4.32 1mndA1 VAL 313 HB 0.09 -0.01 0.19 -0.04 2.12 2.34 1mndA1 VAL 313 HG13 0.09 -0.00 -0.16 -0.04 0.97 0.86 1mndA1 VAL 313 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.83 1mndA1 ASP 314 H -0.14 0.23 -0.01 -0.55 8.40 7.93 1mndA1 ASP 314 HA -0.20 0.12 0.54 -0.75 4.63 4.34 1mndA1 ASP 314 HB2 -0.08 0.02 -0.04 -0.04 2.71 2.57 1mndA1 ASP 314 HB3 -0.07 0.08 0.08 -0.04 2.70 2.75 1mndA1 ILE 315 H -0.12 0.26 0.15 -0.55 8.25 7.99 1mndA1 ILE 315 HA -0.08 0.16 0.76 -0.75 4.18 4.26 1mndA1 ILE 315 HB -0.13 -0.06 0.03 -0.04 1.89 1.69 1mndA1 ILE 315 HG12 -0.09 0.07 -0.10 -0.04 1.49 1.32 1mndA1 ILE 315 HG13 -0.19 -0.12 -0.62 -0.04 1.21 0.25 1mndA1 ILE 315 HG23 -0.05 0.07 -0.08 -0.04 0.93 0.83 1mndA1 ILE 315 HD13 -0.27 0.02 -0.07 -0.04 0.88 0.51 1mndA1 LYS 316 H -0.05 0.20 0.11 -0.55 8.42 8.12 1mndA1 LYS 316 HA -0.03 -0.03 0.41 -0.75 4.32 3.91 1mndA1 LYS 316 HB2 -0.03 0.04 0.17 -0.04 1.87 2.00 1mndA1 LYS 316 HB3 -0.02 0.06 -0.00 -0.04 1.79 1.78 1mndA1 LYS 316 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 1mndA1 LYS 316 HG3 -0.04 0.02 0.07 -0.04 1.46 1.47 1mndA1 LYS 316 HD2 -0.03 0.04 0.02 -0.04 1.69 1.69 1mndA1 LYS 316 HD3 -0.03 0.03 0.01 -0.04 1.68 1.66 1mndA1 LYS 316 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 1mndA1 LYS 316 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1mndA1 GLY 317 H -0.02 0.11 0.24 -0.55 8.43 8.21 1mndA1 GLY 317 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 1mndA1 GLY 317 HA3 -0.01 0.15 0.49 -0.51 4.01 4.14 1mndA1 VAL 318 H -0.04 0.40 0.04 -0.55 8.24 8.09 1mndA1 VAL 318 HA -0.03 0.15 0.94 -0.75 4.13 4.44 1mndA1 VAL 318 HB -0.09 0.18 0.04 -0.04 2.12 2.21 1mndA1 VAL 318 HG13 -0.12 -0.05 -0.29 -0.04 0.97 0.47 1mndA1 VAL 318 HG23 -0.06 0.03 -0.25 -0.04 0.95 0.64 1mndA1 SER 319 H -0.01 0.25 0.09 -0.55 8.46 8.24 1mndA1 SER 319 HA -0.02 0.23 0.93 -0.75 4.49 4.88 1mndA1 SER 319 HB2 -0.00 0.13 0.03 -0.04 3.95 4.07 1mndA1 SER 319 HB3 0.00 0.06 0.19 -0.04 3.93 4.15 1mndA1 ASP 320 H -0.02 0.36 0.13 -0.55 8.40 8.33 1mndA1 ASP 320 HA -0.00 0.05 0.36 -0.75 4.63 4.28 1mndA1 ASP 320 HB2 0.01 0.08 0.06 -0.04 2.71 2.82 1mndA1 ASP 320 HB3 0.03 0.05 -0.18 -0.04 2.70 2.57 1mndA1 GLU 321 H 0.01 0.05 -0.39 -0.55 8.60 7.72 1mndA1 GLU 321 HA 0.05 0.22 0.51 -0.75 4.29 4.31 1mndA1 ASP 322 H 0.03 0.15 -0.23 -0.55 8.40 7.80 1mndA1 ASP 322 HA 0.03 0.18 0.68 -0.75 4.63 4.78 1mndA1 ASP 322 HB2 0.02 -0.02 0.19 -0.04 2.71 2.86 1mndA1 ASP 322 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1mndA1 GLU 323 H 0.03 0.59 0.09 -0.55 8.60 8.77 1mndA1 GLU 323 HA 0.04 0.09 0.30 -0.75 4.29 3.97 1mndA1 GLU 323 HB2 0.05 0.04 -0.06 -0.04 2.09 2.07 1mndA1 GLU 323 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 1mndA1 GLU 323 HG2 0.01 0.08 0.07 -0.04 2.34 2.46 1mndA1 GLU 323 HG3 -0.01 -0.05 -0.18 -0.04 2.34 2.06 1mndA1 PHE 324 H 0.15 0.35 -0.40 -0.55 8.34 7.88 1mndA1 PHE 324 HA -0.10 0.01 0.37 -0.75 4.62 4.13 1mndA1 PHE 324 HB2 -0.09 0.09 0.05 -0.04 3.15 3.15 1mndA1 PHE 324 HB3 -0.07 0.15 -0.02 -0.04 3.06 3.07 1mndA1 PHE 324 HD2 -0.22 0.02 -0.09 -0.04 7.28 6.95 1mndA1 PHE 324 HE2 -0.88 -0.02 -0.13 -0.04 7.38 6.31 1mndA1 PHE 324 HZ -0.43 -0.05 -0.04 -0.04 7.32 6.76 1mndA1 LYS 325 H 0.05 0.33 -0.85 -0.55 8.42 7.39 1mndA1 LYS 325 HA -0.15 0.10 0.51 -0.75 4.32 4.03 1mndA1 LYS 325 HB2 0.00 0.13 0.09 -0.04 1.87 2.05 1mndA1 LYS 325 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 1mndA1 LYS 325 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.33 1mndA1 LYS 325 HG3 0.03 0.11 -0.02 -0.04 1.46 1.54 1mndA1 LYS 325 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1mndA1 LYS 325 HD3 0.02 -0.06 0.08 -0.04 1.68 1.68 1mndA1 LYS 325 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1mndA1 LYS 325 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1mndA1 ILE 326 H 0.02 0.27 -0.08 -0.55 8.25 7.90 1mndA1 ILE 326 HA 0.00 0.10 0.53 -0.75 4.18 4.07 1mndA1 ILE 326 HB 0.02 0.00 0.12 -0.04 1.89 1.99 1mndA1 ILE 326 HG12 0.04 -0.07 0.10 -0.04 1.49 1.52 1mndA1 ILE 326 HG13 0.03 0.10 0.02 -0.04 1.21 1.32 1mndA1 ILE 326 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 1mndA1 ILE 326 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.84 1mndA1 THR 327 H 0.01 0.46 -0.23 -0.55 8.28 7.97 1mndA1 THR 327 HA 0.03 0.06 0.00 -0.75 4.39 3.73 1mndA1 THR 327 HB 0.02 -0.00 0.13 -0.04 4.32 4.43 1mndA1 THR 327 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.15 1mndA1 ARG 328 H -0.13 0.46 -0.08 -0.55 8.46 8.16 1mndA1 ARG 328 HA 0.05 0.03 0.50 -0.75 4.34 4.16 1mndA1 ARG 328 HB2 -0.16 0.05 0.10 -0.04 1.90 1.86 1mndA1 ARG 328 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 1mndA1 ARG 328 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.56 1mndA1 ARG 328 HG3 -0.64 0.27 0.14 -0.04 1.67 1.39 1mndA1 ARG 328 HD2 -0.31 -0.00 0.02 -0.04 3.22 2.88 1mndA1 ARG 328 HD3 -0.14 -0.05 -0.01 -0.04 3.22 2.98 1mndA1 GLN 329 H -0.04 0.42 -0.18 -0.55 8.47 8.12 1mndA1 GLN 329 HA -0.00 -0.06 0.32 -0.75 4.36 3.86 1mndA1 GLN 329 HB2 -0.01 -0.09 0.15 -0.04 2.15 2.17 1mndA1 GLN 329 HB3 -0.01 0.33 0.26 -0.04 2.02 2.56 1mndA1 GLN 329 HG2 0.01 -0.04 -0.18 -0.04 2.40 2.16 1mndA1 GLN 329 HG3 0.01 -0.08 0.02 -0.04 2.39 2.30 1mndA1 GLN 329 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 1mndA1 GLN 329 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1mndA1 ALA 330 H 0.02 0.31 -0.72 -0.55 8.40 7.47 1mndA1 ALA 330 HA 0.03 0.01 0.12 -0.75 4.34 3.75 1mndA1 ALA 330 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 1mndA1 MET 331 H 0.04 0.42 0.12 -0.55 8.47 8.50 1mndA1 MET 331 HA 0.05 0.00 0.25 -0.75 4.52 4.07 1mndA1 MET 331 HB2 0.04 0.08 0.23 -0.04 2.15 2.46 1mndA1 MET 331 HB3 0.04 -0.03 0.08 -0.04 2.03 2.08 1mndA1 MET 331 HG2 -0.49 -0.05 -0.00 -0.04 2.63 2.04 1mndA1 MET 331 HG3 -0.40 0.03 0.02 -0.04 2.56 2.16 1mndA1 MET 331 HE3 0.26 0.02 -0.04 -0.04 2.10 2.30 1mndA1 ASP 332 H 0.06 0.86 -0.07 -0.55 8.40 8.70 1mndA1 ASP 332 HA 0.08 0.10 0.40 -0.75 4.63 4.46 1mndA1 ASP 332 HB2 0.03 0.13 0.03 -0.04 2.71 2.86 1mndA1 ASP 332 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.65 1mndA1 ILE 333 H 0.04 0.63 0.03 -0.55 8.25 8.40 1mndA1 ILE 333 HA 0.02 -0.06 0.31 -0.75 4.18 3.70 1mndA1 ILE 333 HB 0.02 -0.07 0.09 -0.04 1.89 1.88 1mndA1 ILE 333 HG12 0.02 -0.13 -0.08 -0.04 1.49 1.27 1mndA1 ILE 333 HG13 0.04 0.25 0.11 -0.04 1.21 1.57 1mndA1 ILE 333 HG23 0.02 0.15 0.08 -0.04 0.93 1.14 1mndA1 ILE 333 HD13 0.02 -0.03 -0.40 -0.04 0.88 0.44 1mndA1 VAL 334 H 0.10 0.63 -0.37 -0.55 8.24 8.05 1mndA1 VAL 334 HA 0.03 0.08 0.75 -0.75 4.13 4.23 1mndA1 VAL 334 HB 0.28 -0.10 -0.06 -0.04 2.12 2.20 1mndA1 VAL 334 HG13 0.03 -0.01 0.04 -0.04 0.97 0.98 1mndA1 VAL 334 HG23 0.13 -0.03 -0.25 -0.04 0.95 0.76 1mndA1 GLY 335 H 0.05 0.73 -0.20 -0.55 8.43 8.47 1mndA1 GLY 335 HA2 -0.04 -0.06 0.29 -0.51 4.01 3.69 1mndA1 GLY 335 HA3 -0.15 0.20 0.89 -0.51 4.01 4.45 1mndA1 PHE 336 H 0.30 0.34 -0.07 -0.55 8.34 8.36 1mndA1 PHE 336 HA -0.05 -0.04 0.35 -0.75 4.62 4.12 1mndA1 PHE 336 HB2 -0.02 0.00 -0.07 -0.04 3.15 3.02 1mndA1 PHE 336 HB3 -0.02 -0.09 -0.21 -0.04 3.06 2.70 1mndA1 PHE 336 HD2 -0.07 0.07 -0.05 -0.04 7.28 7.19 1mndA1 PHE 336 HE2 -0.52 0.02 -0.05 -0.04 7.38 6.78 1mndA1 PHE 336 HZ -0.39 0.10 0.04 -0.04 7.32 7.04 1mndA1 SER 337 H 0.07 0.08 0.21 -0.55 8.46 8.27 1mndA1 SER 337 HA 0.06 0.20 0.41 -0.75 4.49 4.40 1mndA1 SER 337 HB2 0.05 -0.11 0.11 -0.04 3.95 3.97 1mndA1 SER 337 HB3 0.04 0.24 0.17 -0.04 3.93 4.34 1mndA1 GLN 338 H 0.06 0.21 0.21 -0.55 8.47 8.41 1mndA1 GLN 338 HA 0.08 0.16 0.28 -0.75 4.36 4.13 1mndA1 GLN 338 HB2 0.04 -0.01 0.14 -0.04 2.15 2.29 1mndA1 GLN 338 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 1mndA1 GLN 338 HG2 0.04 0.05 0.07 -0.04 2.40 2.52 1mndA1 GLN 338 HG3 0.03 0.03 0.05 -0.04 2.39 2.46 1mndA1 GLN 338 HE21 0.04 0.01 0.02 -0.04 6.97 6.99 1mndA1 GLN 338 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 1mndA1 GLU 339 H 0.06 0.08 -0.11 -0.55 8.60 8.08 1mndA1 GLU 339 HA 0.06 0.26 1.07 -0.75 4.29 4.93 1mndA1 GLU 339 HB2 0.04 0.01 0.08 -0.04 2.09 2.19 1mndA1 GLU 339 HB3 0.05 0.04 -0.00 -0.04 1.99 2.04 1mndA1 GLU 339 HG2 0.04 0.03 0.04 -0.04 2.34 2.42 1mndA1 GLU 339 HG3 0.04 0.05 0.03 -0.04 2.34 2.42 1mndA1 GLU 340 H 0.10 0.08 -0.16 -0.55 8.60 8.08 1mndA1 GLU 340 HA 0.12 0.17 0.81 -0.75 4.29 4.63 1mndA1 GLU 340 HB2 0.28 0.03 0.12 -0.04 2.09 2.48 1mndA1 GLU 340 HB3 0.16 -0.03 0.08 -0.04 1.99 2.16 1mndA1 GLU 340 HG2 0.31 0.02 -0.10 -0.04 2.34 2.53 1mndA1 GLU 340 HG3 0.64 0.06 -0.01 -0.04 2.34 2.98 1mndA1 GLN 341 H 0.10 0.17 -0.54 -0.55 8.47 7.65 1mndA1 GLN 341 HA -0.12 0.11 0.57 -0.75 4.36 4.17 1mndA1 GLN 341 HB2 0.10 0.55 0.04 -0.04 2.15 2.80 1mndA1 GLN 341 HB3 0.10 -0.01 -0.09 -0.04 2.02 1.97 1mndA1 GLN 341 HG2 -0.02 -0.08 -0.03 -0.04 2.40 2.24 1mndA1 GLN 341 HG3 -0.00 0.02 -0.12 -0.04 2.39 2.25 1mndA1 GLN 341 HE21 0.07 -0.01 -0.09 -0.04 6.97 6.90 1mndA1 GLN 341 HE22 0.14 -0.04 -0.08 -0.04 7.69 7.68 1mndA1 MET 342 H 0.06 0.09 -0.34 -0.55 8.47 7.74 1mndA1 MET 342 HA 0.17 0.03 0.32 -0.75 4.52 4.30 1mndA1 MET 342 HB2 0.08 0.39 0.50 -0.04 2.15 3.07 1mndA1 MET 342 HB3 0.06 0.02 0.12 -0.04 2.03 2.19 1mndA1 MET 342 HG2 0.13 -0.04 0.11 -0.04 2.63 2.79 1mndA1 MET 342 HG3 0.07 -0.02 0.09 -0.04 2.56 2.67 1mndA1 MET 342 HE3 0.04 -0.00 0.01 -0.04 2.10 2.12 1mndA1 SER 343 H 0.02 0.21 -0.53 -0.55 8.46 7.61 1mndA1 SER 343 HA 0.02 0.13 0.47 -0.75 4.49 4.36 1mndA1 SER 343 HB2 -0.03 0.08 0.02 -0.04 3.95 3.98 1mndA1 SER 343 HB3 -0.06 -0.02 -0.08 -0.04 3.93 3.74 1mndA1 ILE 344 H -0.12 0.25 -0.25 -0.55 8.25 7.58 1mndA1 ILE 344 HA -0.16 0.06 0.33 -0.75 4.18 3.65 1mndA1 ILE 344 HB -0.88 0.01 0.11 -0.04 1.89 1.09 1mndA1 ILE 344 HG12 -0.03 0.06 0.19 -0.04 1.49 1.66 1mndA1 ILE 344 HG13 -0.36 -0.04 0.27 -0.04 1.21 1.04 1mndA1 ILE 344 HG23 -0.35 -0.00 -0.03 -0.04 0.93 0.51 1mndA1 ILE 344 HD13 -0.26 -0.00 0.03 -0.04 0.88 0.60 1mndA1 PHE 345 H -0.40 0.50 -0.23 -0.55 8.34 7.66 1mndA1 PHE 345 HA 0.11 -0.02 0.28 -0.75 4.62 4.25 1mndA1 PHE 345 HB2 0.12 0.08 0.06 -0.04 3.15 3.37 1mndA1 PHE 345 HB3 0.14 -0.04 0.03 -0.04 3.06 3.15 1mndA1 PHE 345 HD2 0.17 -0.02 -0.12 -0.04 7.28 7.27 1mndA1 PHE 345 HE2 0.10 -0.03 -0.06 -0.04 7.38 7.35 1mndA1 PHE 345 HZ 0.09 -0.00 -0.07 -0.04 7.32 7.30 1mndA1 LYS 346 H 0.10 0.32 -0.20 -0.55 8.42 8.09 1mndA1 LYS 346 HA 0.05 -0.08 0.18 -0.75 4.32 3.72 1mndA1 LYS 346 HB2 0.01 0.31 0.24 -0.04 1.87 2.39 1mndA1 LYS 346 HB3 0.04 -0.08 0.16 -0.04 1.79 1.87 1mndA1 LYS 346 HG2 0.06 0.36 0.12 -0.04 1.46 1.96 1mndA1 LYS 346 HG3 0.04 -0.07 0.35 -0.04 1.46 1.73 1mndA1 LYS 346 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 1mndA1 LYS 346 HD3 0.04 0.06 -0.00 -0.04 1.68 1.73 1mndA1 LYS 346 HE2 0.05 -0.00 -0.17 -0.04 2.99 2.83 1mndA1 LYS 346 HE3 0.04 -0.11 -0.07 -0.04 2.99 2.81 1mndA1 ILE 347 H 0.03 0.93 -0.10 -0.55 8.25 8.57 1mndA1 ILE 347 HA 0.00 0.02 0.17 -0.75 4.18 3.63 1mndA1 ILE 347 HB 0.35 -0.05 0.08 -0.04 1.89 2.23 1mndA1 ILE 347 HG12 -0.06 -0.09 -0.01 -0.04 1.49 1.30 1mndA1 ILE 347 HG13 -0.00 0.24 0.13 -0.04 1.21 1.53 1mndA1 ILE 347 HG23 0.09 0.03 -0.06 -0.04 0.93 0.95 1mndA1 ILE 347 HD13 0.07 -0.02 -0.28 -0.04 0.88 0.62 1mndA1 ILE 348 H 0.11 0.63 -0.08 -0.55 8.25 8.36 1mndA1 ILE 348 HA 0.18 -0.03 0.33 -0.75 4.18 3.91 1mndA1 ILE 348 HB 0.16 0.06 0.16 -0.04 1.89 2.23 1mndA1 ILE 348 HG12 0.20 0.50 0.01 -0.04 1.49 2.16 1mndA1 ILE 348 HG13 0.48 -0.14 -0.14 -0.04 1.21 1.36 1mndA1 ILE 348 HG23 0.01 -0.04 -0.11 -0.04 0.93 0.74 1mndA1 ILE 348 HD13 0.18 -0.04 -0.08 -0.04 0.88 0.91 1mndA1 ALA 349 H 0.04 0.50 -0.03 -0.55 8.40 8.37 1mndA1 ALA 349 HA -0.16 -0.07 0.32 -0.75 4.34 3.68 1mndA1 ALA 349 HB3 0.05 0.06 0.11 -0.04 1.41 1.59 1mndA1 GLY 350 H -0.18 0.59 -0.18 -0.55 8.43 8.12 1mndA1 GLY 350 HA2 -0.20 -0.07 0.19 -0.51 4.01 3.42 1mndA1 GLY 350 HA3 -1.04 0.12 0.28 -0.51 4.01 2.86 1mndA1 ILE 351 H 0.08 0.60 -0.28 -0.55 8.25 8.10 1mndA1 ILE 351 HA 0.26 -0.06 0.29 -0.75 4.18 3.92 1mndA1 ILE 351 HB 0.35 0.20 0.16 -0.04 1.89 2.56 1mndA1 ILE 351 HG12 0.32 -0.09 0.02 -0.04 1.49 1.70 1mndA1 ILE 351 HG13 0.30 0.22 0.01 -0.04 1.21 1.70 1mndA1 ILE 351 HG23 0.33 -0.04 -0.11 -0.04 0.93 1.07 1mndA1 ILE 351 HD13 0.44 -0.03 -0.06 -0.04 0.88 1.19 1mndA1 LEU 352 H -0.06 0.54 -0.11 -0.55 8.37 8.20 1mndA1 LEU 352 HA -0.30 -0.06 0.44 -0.75 4.35 3.66 1mndA1 LEU 352 HB2 -0.59 0.22 0.31 -0.04 1.64 1.54 1mndA1 LEU 352 HB3 -1.54 -0.09 0.09 -0.04 1.64 0.06 1mndA1 LEU 352 HG -0.94 -0.12 0.02 -0.04 1.64 0.56 1mndA1 LEU 352 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 1mndA1 LEU 352 HD23 -1.09 -0.02 -0.00 -0.04 0.89 -0.26 1mndA1 HIS 353 H -0.43 0.43 -0.05 -0.55 8.41 7.81 1mndA1 HIS 353 HA 0.01 -0.07 0.22 -0.75 4.63 4.04 1mndA1 HIS 353 HB2 -0.02 0.10 -0.04 -0.04 3.26 3.26 1mndA1 HIS 353 HB3 0.01 -0.10 -0.07 -0.04 3.20 2.99 1mndA1 HIS 353 HD2 0.12 -0.12 -0.00 -0.04 6.97 6.93 1mndA1 HIS 353 HE1 0.02 0.16 -0.10 -0.04 7.75 7.78 1mndA1 LEU 354 H 0.12 0.73 -0.22 -0.55 8.37 8.45 1mndA1 LEU 354 HA 0.11 -0.12 0.35 -0.75 4.35 3.93 1mndA1 LEU 354 HB2 0.21 0.20 0.18 -0.04 1.64 2.20 1mndA1 LEU 354 HB3 0.20 0.05 0.18 -0.04 1.64 2.03 1mndA1 LEU 354 HG 0.20 -0.04 0.06 -0.04 1.64 1.82 1mndA1 LEU 354 HD13 0.27 -0.02 -0.03 -0.04 0.93 1.12 1mndA1 LEU 354 HD23 0.33 -0.00 -0.11 -0.04 0.89 1.07 1mndA1 GLY 355 H -0.20 0.54 -0.08 -0.55 8.43 8.14 1mndA1 GLY 355 HA2 -0.15 -0.01 0.16 -0.51 4.01 3.50 1mndA1 GLY 355 HA3 -1.39 0.04 0.35 -0.51 4.01 2.50 1mndA1 ASN 356 H -0.12 0.95 -0.29 -0.55 8.53 8.52 1mndA1 ASN 356 HA -0.11 0.06 0.85 -0.75 4.76 4.81 1mndA1 ASN 356 HB2 0.06 0.07 0.11 -0.04 2.88 3.07 1mndA1 ASN 356 HB3 0.00 -0.12 0.06 -0.04 2.79 2.69 1mndA1 ASN 356 HD21 0.22 -0.04 -0.25 -0.04 7.03 6.92 1mndA1 ASN 356 HD22 0.18 -0.05 -0.05 -0.04 7.74 7.77 1mndA1 ILE 357 H -0.09 0.58 0.12 -0.55 8.25 8.31 1mndA1 ILE 357 HA -0.12 -0.20 0.51 -0.75 4.18 3.61 1mndA1 ILE 357 HB -0.18 0.35 0.26 -0.04 1.89 2.29 1mndA1 ILE 357 HG12 -0.06 -0.36 0.03 -0.04 1.49 1.06 1mndA1 ILE 357 HG13 -0.02 0.33 0.08 -0.04 1.21 1.56 1mndA1 ILE 357 HG23 -0.50 -0.06 -0.23 -0.04 0.93 0.09 1mndA1 ILE 357 HD13 -0.01 -0.03 0.00 -0.04 0.88 0.80 1mndA1 LYS 358 H -0.15 0.04 0.25 -0.55 8.42 8.01 1mndA1 LYS 358 HA -0.20 0.27 1.18 -0.75 4.32 4.82 1mndA1 LYS 358 HB2 -0.07 0.16 -0.02 -0.04 1.87 1.91 1mndA1 LYS 358 HB3 -0.06 -0.11 0.20 -0.04 1.79 1.78 1mndA1 LYS 358 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.28 1mndA1 LYS 358 HG3 -0.00 0.02 -0.41 -0.04 1.46 1.03 1mndA1 LYS 358 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1mndA1 LYS 358 HD3 -0.02 0.08 -0.00 -0.04 1.68 1.70 1mndA1 LYS 358 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1mndA1 LYS 358 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1mndA1 PHE 359 H -0.12 0.26 0.21 -0.55 8.34 8.14 1mndA1 PHE 359 HA 0.01 0.23 0.84 -0.75 4.62 4.94 1mndA1 PHE 359 HB2 0.02 0.01 0.18 -0.04 3.15 3.32 1mndA1 PHE 359 HB3 0.01 -0.07 0.04 -0.04 3.06 3.00 1mndA1 PHE 359 HD2 0.02 0.09 -0.02 -0.04 7.28 7.33 1mndA1 PHE 359 HE2 0.03 0.01 -0.28 -0.04 7.38 7.10 1mndA1 PHE 359 HZ 0.04 0.02 -0.17 -0.04 7.32 7.17 1mndA1 GLU 360 H 0.15 0.39 0.39 -0.55 8.60 8.98 1mndA1 GLU 360 HA 0.07 0.19 0.91 -0.75 4.29 4.71 1mndA1 GLU 360 HB2 0.05 -0.05 0.12 -0.04 2.09 2.16 1mndA1 GLU 360 HB3 0.04 0.04 0.06 -0.04 1.99 2.08 1mndA1 GLU 360 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 1mndA1 GLU 360 HG3 0.05 0.10 -0.31 -0.04 2.34 2.14 1mndA1 LYS 361 H 0.04 0.23 0.13 -0.55 8.42 8.26 1mndA1 LYS 361 HA 0.01 0.17 0.45 -0.75 4.32 4.20 1mndA1 GLY 362 H 0.03 0.31 -1.26 -0.55 8.43 6.97 1mndA1 GLY 362 HA2 0.02 0.04 0.14 -0.51 4.01 3.70 1mndA1 GLY 362 HA3 0.01 -0.05 0.25 -0.51 4.01 3.71 1mndA1 ALA 363 H 0.00 0.08 -0.05 -0.55 8.40 7.89 1mndA1 ALA 363 HA 0.00 0.06 0.25 -0.75 4.34 3.90 1mndA1 ALA 363 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.37 1mndA1 GLY 364 H 0.01 0.28 -1.09 -0.55 8.43 7.08 1mndA1 GLY 364 HA2 0.01 0.06 0.24 -0.51 4.01 3.80 1mndA1 GLY 364 HA3 0.01 0.07 1.08 -0.51 4.01 4.66 1mndA1 GLU 365 H 0.01 -0.00 0.07 -0.55 8.60 8.13 1mndA1 GLU 365 HA 0.01 0.19 0.84 -0.75 4.29 4.56 1mndA1 GLY 366 H 0.02 -0.07 -0.02 -0.55 8.43 7.81 1mndA1 GLY 366 HA2 0.01 0.11 0.24 -0.51 4.01 3.85 1mndA1 GLY 366 HA3 -0.00 0.05 0.19 -0.51 4.01 3.73 1mndA1 ALA 367 H -0.05 0.23 0.11 -0.55 8.40 8.14 1mndA1 ALA 367 HA -0.01 0.22 0.93 -0.75 4.34 4.73 1mndA1 ALA 367 HB3 -0.14 -0.03 0.01 -0.04 1.41 1.21 1mndA1 VAL 368 H 0.06 0.49 0.37 -0.55 8.24 8.61 1mndA1 VAL 368 HA 0.04 0.21 0.73 -0.75 4.13 4.35 1mndA1 VAL 368 HB 0.00 0.10 0.04 -0.04 2.12 2.22 1mndA1 VAL 368 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1mndA1 VAL 368 HG23 0.03 -0.03 -0.14 -0.04 0.95 0.76 1mndA1 LEU 369 H 0.06 0.24 0.11 -0.55 8.37 8.23 1mndA1 LEU 369 HA 0.08 0.27 1.02 -0.75 4.35 4.97 1mndA1 LEU 369 HB2 0.07 -0.02 0.06 -0.04 1.64 1.71 1mndA1 LEU 369 HB3 0.02 -0.02 -0.16 -0.04 1.64 1.44 1mndA1 LEU 369 HG -0.05 0.09 0.00 -0.04 1.64 1.64 1mndA1 LEU 369 HD13 0.16 0.04 -0.19 -0.04 0.93 0.91 1mndA1 LEU 369 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1mndA1 LYS 370 H 0.02 0.26 0.14 -0.55 8.42 8.28 1mndA1 LYS 370 HA 0.01 0.17 0.70 -0.75 4.32 4.44 1mndA1 ASP 371 H -0.01 0.14 0.14 -0.55 8.40 8.12 1mndA1 ASP 371 HA -0.02 0.18 0.87 -0.75 4.63 4.91 1mndA1 ASP 371 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 1mndA1 ASP 371 HB3 -0.03 -0.00 0.20 -0.04 2.70 2.83 1mndA1 LYS 372 H -0.02 0.25 0.12 -0.55 8.42 8.21 1mndA1 LYS 372 HA -0.03 0.23 0.90 -0.75 4.32 4.67 1mndA1 LYS 372 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 1mndA1 LYS 372 HB3 -0.01 0.02 0.05 -0.04 1.79 1.82 1mndA1 LYS 372 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 1mndA1 LYS 372 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1mndA1 LYS 372 HD2 -0.00 0.08 -0.03 -0.04 1.69 1.70 1mndA1 LYS 372 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1mndA1 LYS 372 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 1mndA1 LYS 372 HE3 0.01 -0.04 -0.16 -0.04 2.99 2.75 1mndA1 THR 373 H -0.03 0.12 -0.23 -0.55 8.28 7.59 1mndA1 THR 373 HA -0.06 0.10 0.24 -0.75 4.39 3.91 1mndA1 THR 373 HB -0.03 0.11 -0.07 -0.04 4.32 4.29 1mndA1 THR 373 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 1mndA1 ALA 374 H -0.02 0.11 -0.10 -0.55 8.40 7.85 1mndA1 ALA 374 HA 0.07 0.16 0.43 -0.75 4.34 4.25 1mndA1 ALA 374 HB3 0.02 0.06 -0.01 -0.04 1.41 1.43 1mndA1 LEU 375 H -0.03 0.05 -0.23 -0.55 8.37 7.63 1mndA1 LEU 375 HA 0.03 0.10 0.26 -0.75 4.35 4.00 1mndA1 LEU 375 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 1mndA1 LEU 375 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.67 1mndA1 LEU 375 HG 0.02 -0.02 -0.26 -0.04 1.64 1.33 1mndA1 LEU 375 HD13 0.05 0.01 -0.02 -0.04 0.93 0.92 1mndA1 LEU 375 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85 1mndA1 ASN 376 H -0.04 0.76 -0.08 -0.55 8.53 8.62 1mndA1 ASN 376 HA -0.03 -0.06 0.38 -0.75 4.76 4.29 1mndA1 ASN 376 HB2 -0.07 0.06 0.18 -0.04 2.88 3.01 1mndA1 ASN 376 HB3 -0.08 0.01 -0.06 -0.04 2.79 2.61 1mndA1 ASN 376 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.89 1mndA1 ASN 376 HD22 -0.04 -0.03 -0.12 -0.04 7.74 7.50 1mndA1 ALA 377 H -0.15 0.83 -0.06 -0.55 8.40 8.48 1mndA1 ALA 377 HA -0.32 -0.02 0.46 -0.75 4.34 3.71 1mndA1 ALA 377 HB3 -0.42 0.04 0.13 -0.04 1.41 1.12 1mndA1 ALA 378 H -0.18 0.65 -0.20 -0.55 8.40 8.12 1mndA1 ALA 378 HA -0.20 0.04 0.48 -0.75 4.34 3.91 1mndA1 ALA 378 HB3 0.12 0.01 -0.00 -0.04 1.41 1.49 1mndA1 SER 379 H 0.04 0.95 0.22 -0.55 8.46 9.11 1mndA1 SER 379 HA 0.19 -0.01 0.45 -0.75 4.49 4.38 1mndA1 SER 379 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1mndA1 SER 379 HB3 0.01 0.16 -0.09 -0.04 3.93 3.96 1mndA1 THR 380 H 0.00 0.55 -0.40 -0.55 8.28 7.88 1mndA1 THR 380 HA 0.04 -0.02 0.35 -0.75 4.39 4.00 1mndA1 THR 380 HB 0.04 0.25 0.15 -0.04 4.32 4.72 1mndA1 THR 380 HG23 0.09 -0.03 -0.02 -0.04 1.22 1.22 1mndA1 VAL 381 H -0.00 0.38 -0.17 -0.55 8.24 7.89 1mndA1 VAL 381 HA 0.03 0.11 0.70 -0.75 4.13 4.21 1mndA1 VAL 381 HB 0.01 0.04 0.08 -0.04 2.12 2.21 1mndA1 VAL 381 HG13 -0.17 0.04 0.05 -0.04 0.97 0.85 1mndA1 VAL 381 HG23 -0.03 -0.03 0.20 -0.04 0.95 1.05 1mndA1 PHE 382 H 0.17 0.06 -0.46 -0.55 8.34 7.56 1mndA1 PHE 382 HA 0.08 0.13 0.73 -0.75 4.62 4.80 1mndA1 PHE 382 HB2 0.10 0.39 0.09 -0.04 3.15 3.68 1mndA1 PHE 382 HB3 0.17 -0.08 -0.18 -0.04 3.06 2.94 1mndA1 PHE 382 HD2 0.15 -0.02 -0.06 -0.04 7.28 7.31 1mndA1 PHE 382 HE2 0.08 -0.02 -0.08 -0.04 7.38 7.31 1mndA1 PHE 382 HZ 0.03 0.02 -0.11 -0.04 7.32 7.23 1mndA1 GLY 383 H 0.16 0.17 0.04 -0.55 8.43 8.26 1mndA1 GLY 383 HA2 0.05 0.08 0.28 -0.51 4.01 3.91 1mndA1 GLY 383 HA3 0.06 -0.03 0.51 -0.51 4.01 4.05 1mndA1 VAL 384 H 0.05 0.45 0.21 -0.55 8.24 8.40 1mndA1 VAL 384 HA -0.14 0.27 0.89 -0.75 4.13 4.40 1mndA1 VAL 384 HB -0.40 -0.03 0.06 -0.04 2.12 1.71 1mndA1 VAL 384 HG13 -0.55 0.02 -0.33 -0.04 0.97 0.08 1mndA1 VAL 384 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.64 1mndA1 ASN 385 H -0.15 0.23 0.13 -0.55 8.53 8.20 1mndA1 ASN 385 HA -0.05 0.27 0.86 -0.75 4.76 5.09 1mndA1 ASN 385 HB2 -0.06 0.14 0.09 -0.04 2.88 3.00 1mndA1 ASN 385 HB3 -0.07 -0.14 0.15 -0.04 2.79 2.69 1mndA1 ASN 385 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 1mndA1 ASN 385 HD22 -0.03 0.13 0.04 -0.04 7.74 7.84 1mndA1 PRO 386 HA -0.01 0.09 0.23 -0.51 4.44 4.23 1mndA1 PRO 386 HB2 -0.02 0.02 0.07 -0.04 2.28 2.32 1mndA1 PRO 386 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1mndA1 PRO 386 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1mndA1 PRO 386 HG3 -0.02 0.14 0.11 -0.04 2.03 2.22 1mndA1 PRO 386 HD2 -0.03 0.06 0.17 -0.04 3.68 3.84 1mndA1 PRO 386 HD3 -0.02 0.47 0.37 -0.04 3.65 4.42 1mndA1 SER 387 H -0.03 0.14 -0.23 -0.55 8.46 7.79 1mndA1 SER 387 HA -0.01 0.04 0.11 -0.75 4.49 3.87 1mndA1 SER 387 HB2 -0.02 0.07 -0.03 -0.04 3.95 3.93 1mndA1 SER 387 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 1mndA1 VAL 388 H -0.05 0.08 -0.20 -0.55 8.24 7.52 1mndA1 VAL 388 HA -0.04 0.05 0.43 -0.75 4.13 3.80 1mndA1 VAL 388 HB -0.10 0.09 0.22 -0.04 2.12 2.30 1mndA1 VAL 388 HG13 -0.13 0.02 -0.16 -0.04 0.97 0.67 1mndA1 VAL 388 HG23 -0.06 -0.01 0.03 -0.04 0.95 0.88 1mndA1 LEU 389 H -0.08 0.67 -0.08 -0.55 8.37 8.33 1mndA1 LEU 389 HA -0.08 0.06 0.26 -0.75 4.35 3.83 1mndA1 LEU 389 HB2 -0.12 0.03 -0.07 -0.04 1.64 1.44 1mndA1 LEU 389 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 1mndA1 LEU 389 HG 0.07 -0.04 -0.46 -0.04 1.64 1.16 1mndA1 LEU 389 HD13 0.09 0.00 -0.08 -0.04 0.93 0.90 1mndA1 LEU 389 HD23 0.13 -0.00 -0.11 -0.04 0.89 0.87 1mndA1 GLU 390 H 0.01 0.71 -0.01 -0.55 8.60 8.76 1mndA1 GLU 390 HA 0.09 -0.01 0.27 -0.75 4.29 3.88 1mndA1 GLU 390 HB2 0.08 -0.06 0.02 -0.04 2.09 2.08 1mndA1 GLU 390 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 1mndA1 GLU 390 HG2 0.01 0.01 -0.06 -0.04 2.34 2.25 1mndA1 GLU 390 HG3 0.01 0.12 -0.02 -0.04 2.34 2.41 1mndA1 LYS 391 H 0.00 0.56 -0.30 -0.55 8.42 8.12 1mndA1 LYS 391 HA 0.00 -0.07 0.26 -0.75 4.32 3.76 1mndA1 LYS 391 HB2 -0.01 0.26 0.21 -0.04 1.87 2.29 1mndA1 LYS 391 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 1mndA1 LYS 391 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1mndA1 LYS 391 HG3 -0.01 -0.07 0.10 -0.04 1.46 1.45 1mndA1 LYS 391 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1mndA1 LYS 391 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1mndA1 LYS 391 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.89 1mndA1 LYS 391 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1mndA1 ALA 392 H 0.00 0.58 -0.29 -0.55 8.40 8.14 1mndA1 ALA 392 HA 0.01 -0.05 0.00 -0.75 4.34 3.55 1mndA1 ALA 392 HB3 -0.00 -0.01 -0.11 -0.04 1.41 1.25 1mndA1 LEU 393 H 0.06 0.66 -0.12 -0.55 8.37 8.42 1mndA1 LEU 393 HA 0.10 -0.08 0.32 -0.75 4.35 3.94 1mndA1 LEU 393 HB2 0.12 0.07 0.18 -0.04 1.64 1.97 1mndA1 LEU 393 HB3 0.20 -0.05 0.07 -0.04 1.64 1.82 1mndA1 LEU 393 HG 0.43 -0.04 -0.06 -0.04 1.64 1.94 1mndA1 LEU 393 HD13 0.18 -0.01 -0.03 -0.04 0.93 1.03 1mndA1 LEU 393 HD23 0.14 -0.01 -0.19 -0.04 0.89 0.79 1mndA1 MET 394 H 0.03 0.57 -0.08 -0.55 8.47 8.45 1mndA1 MET 394 HA -0.13 0.00 0.34 -0.75 4.52 3.98 1mndA1 MET 394 HB2 -0.06 0.04 -0.03 -0.04 2.15 2.06 1mndA1 MET 394 HB3 -0.14 -0.07 -0.02 -0.04 2.03 1.76 1mndA1 MET 394 HG2 0.06 -0.12 -0.08 -0.04 2.63 2.45 1mndA1 MET 394 HG3 0.05 0.29 0.03 -0.04 2.56 2.89 1mndA1 MET 394 HE3 0.13 -0.03 -0.11 -0.04 2.10 2.05 1mndA1 GLU 395 H 0.00 0.54 0.11 -0.55 8.60 8.71 1mndA1 GLU 395 HA 0.08 0.26 1.05 -0.75 4.29 4.93 1mndA1 GLU 395 HB2 0.02 -0.07 0.25 -0.04 2.09 2.26 1mndA1 GLU 395 HB3 0.19 0.02 0.22 -0.04 1.99 2.38 1mndA1 GLU 395 HG2 -0.05 -0.01 0.13 -0.04 2.34 2.37 1mndA1 GLU 395 HG3 -0.08 -0.16 -0.23 -0.04 2.34 1.83 1mndA1 PRO 396 HA 0.02 -0.00 0.29 -0.51 4.44 4.23 1mndA1 PRO 396 HB2 0.02 -0.07 -0.19 -0.04 2.28 1.99 1mndA1 PRO 396 HB3 0.02 -0.05 0.08 -0.04 2.02 2.03 1mndA1 PRO 396 HG2 0.01 -0.11 -0.04 -0.04 2.03 1.85 1mndA1 PRO 396 HG3 0.01 0.13 0.01 -0.04 2.03 2.14 1mndA1 PRO 396 HD2 0.03 0.01 -0.11 -0.04 3.68 3.57 1mndA1 PRO 396 HD3 0.01 0.13 -1.06 -0.04 3.65 2.69 1mndA1 ARG 397 H 0.01 0.08 0.19 -0.55 8.46 8.18 1mndA1 ARG 397 HA 0.00 0.23 1.29 -0.75 4.34 5.11 1mndA1 ARG 397 HB2 -0.00 0.00 -0.17 -0.04 1.90 1.69 1mndA1 ARG 397 HB3 0.00 0.00 -0.14 -0.04 1.80 1.62 1mndA1 ARG 397 HG2 0.01 0.07 -0.03 -0.04 1.67 1.68 1mndA1 ARG 397 HG3 0.00 -0.05 0.07 -0.04 1.67 1.65 1mndA1 ARG 397 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.09 1mndA1 ARG 397 HD3 0.01 0.02 -0.06 -0.04 3.22 3.14 1mndA1 ILE 398 H -0.01 0.56 0.29 -0.55 8.25 8.54 1mndA1 ILE 398 HA -0.01 0.22 1.01 -0.75 4.18 4.64 1mndA1 ILE 398 HB -0.00 -0.03 -0.10 -0.04 1.89 1.73 1mndA1 ILE 398 HG12 -0.00 0.03 0.07 -0.04 1.49 1.54 1mndA1 ILE 398 HG13 -0.01 0.15 0.15 -0.04 1.21 1.45 1mndA1 ILE 398 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.84 1mndA1 ILE 398 HD13 -0.01 0.04 0.14 -0.04 0.88 1.01 1mndA1 LEU 399 H -0.01 0.18 0.15 -0.55 8.37 8.15 1mndA1 LEU 399 HA -0.01 0.37 0.94 -0.75 4.35 4.89 1mndA1 LEU 399 HB2 -0.02 0.03 -0.02 -0.04 1.64 1.60 1mndA1 LEU 399 HB3 -0.01 -0.17 -0.28 -0.04 1.64 1.13 1mndA1 LEU 399 HG -0.02 -0.02 -0.12 -0.04 1.64 1.44 1mndA1 LEU 399 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 1mndA1 LEU 399 HD23 -0.01 0.02 -0.35 -0.04 0.89 0.51 1mndA1 ALA 400 H -0.01 0.85 0.31 -0.55 8.40 9.00 1mndA1 ALA 400 HA -0.01 0.17 0.61 -0.75 4.34 4.36 1mndA1 ALA 400 HB3 -0.01 0.02 0.14 -0.04 1.41 1.51 1mndA1 GLY 401 H -0.01 0.38 -0.02 -0.55 8.43 8.23 1mndA1 GLY 401 HA2 -0.01 0.07 0.37 -0.51 4.01 3.94 1mndA1 GLY 401 HA3 -0.01 0.16 0.64 -0.51 4.01 4.29 1mndA1 ARG 402 H -0.01 -0.17 -0.68 -0.55 8.46 7.05 1mndA1 ASP 403 H -0.01 -0.21 -0.14 -0.55 8.40 7.49 1mndA1 ASP 403 HA -0.01 0.20 0.82 -0.75 4.63 4.88 1mndA1 ASP 403 HB2 -0.01 0.07 0.00 -0.04 2.71 2.73 1mndA1 ASP 403 HB3 -0.01 0.00 0.18 -0.04 2.70 2.83 1mndA1 LEU 404 H -0.01 0.20 0.12 -0.55 8.37 8.13 1mndA1 LEU 404 HA -0.01 0.26 0.59 -0.75 4.35 4.44 1mndA1 LEU 404 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 1mndA1 LEU 404 HB3 -0.01 0.01 0.03 -0.04 1.64 1.64 1mndA1 LEU 404 HG -0.01 0.01 -0.05 -0.04 1.64 1.55 1mndA1 LEU 404 HD13 -0.01 0.04 -0.23 -0.04 0.93 0.69 1mndA1 LEU 404 HD23 -0.01 -0.03 -0.18 -0.04 0.89 0.64 1mndA1 VAL 405 H -0.01 0.64 0.42 -0.55 8.24 8.73 1mndA1 VAL 405 HA -0.03 0.09 0.82 -0.75 4.13 4.25 1mndA1 VAL 405 HB -0.04 0.07 -0.03 -0.04 2.12 2.08 1mndA1 VAL 405 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 1mndA1 VAL 405 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 1mndA1 ALA 406 H -0.03 0.14 0.11 -0.55 8.40 8.08 1mndA1 ALA 406 HA 0.00 0.07 0.63 -0.75 4.34 4.29 1mndA1 ALA 406 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1mndA1 GLN 407 H 0.01 0.91 0.35 -0.55 8.47 9.19 1mndA1 GLN 407 HA -0.06 0.02 0.66 -0.75 4.36 4.22 1mndA1 GLN 407 HB2 0.01 0.25 0.12 -0.04 2.15 2.49 1mndA1 GLN 407 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.91 1mndA1 GLN 407 HG2 -0.02 0.02 -0.08 -0.04 2.40 2.28 1mndA1 GLN 407 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.26 1mndA1 GLN 407 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1mndA1 GLN 407 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1mndA1 HIS 408 H -0.01 0.18 0.07 -0.55 8.41 8.11 1mndA1 HIS 408 HA -0.03 0.29 0.69 -0.75 4.63 4.83 1mndA1 HIS 408 HB2 -0.02 -0.07 0.16 -0.04 3.26 3.29 1mndA1 HIS 408 HB3 -0.03 -0.07 0.09 -0.04 3.20 3.15 1mndA1 HIS 408 HD2 -0.01 -0.08 -0.01 -0.04 6.97 6.83 1mndA1 HIS 408 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 1mndA1 LEU 409 H 0.00 0.67 0.17 -0.55 8.37 8.67 1mndA1 LEU 409 HA -0.01 0.14 1.01 -0.75 4.35 4.74 1mndA1 LEU 409 HB2 -0.10 0.04 0.00 -0.04 1.64 1.54 1mndA1 LEU 409 HB3 -0.05 -0.17 0.06 -0.04 1.64 1.44 1mndA1 LEU 409 HG -0.00 0.12 -0.07 -0.04 1.64 1.64 1mndA1 LEU 409 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.85 1mndA1 LEU 409 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1mndA1 ASN 410 H -0.03 0.11 0.20 -0.55 8.53 8.26 1mndA1 ASN 410 HA -0.05 0.29 0.41 -0.75 4.76 4.66 1mndA1 ASN 410 HB2 -0.02 0.03 0.13 -0.04 2.88 2.99 1mndA1 ASN 410 HB3 -0.02 0.14 0.15 -0.04 2.79 3.02 1mndA1 ASN 410 HD21 -0.01 0.04 0.05 -0.04 7.03 7.06 1mndA1 ASN 410 HD22 -0.01 0.12 0.08 -0.04 7.74 7.89 1mndA1 VAL 411 H -0.05 0.28 0.11 -0.55 8.24 8.04 1mndA1 VAL 411 HA -0.24 0.07 0.19 -0.75 4.13 3.39 1mndA1 VAL 411 HB 0.02 0.02 -0.15 -0.04 2.12 1.97 1mndA1 VAL 411 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 1mndA1 VAL 411 HG23 0.18 -0.02 -0.14 -0.04 0.95 0.93 1mndA1 GLU 412 H -0.03 -0.04 -0.63 -0.55 8.60 7.36 1mndA1 GLU 412 HA 0.05 0.16 0.43 -0.75 4.29 4.17 1mndA1 GLU 412 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1mndA1 GLU 412 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1mndA1 GLU 412 HG2 0.00 0.01 -0.51 -0.04 2.34 1.81 1mndA1 GLU 412 HG3 0.02 0.03 -0.13 -0.04 2.34 2.21 1mndA1 LYS 413 H -0.04 0.05 0.03 -0.55 8.42 7.91 1mndA1 LYS 413 HA -0.01 0.07 0.72 -0.75 4.32 4.35 1mndA1 LYS 413 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 1mndA1 LYS 413 HB3 -0.02 0.05 0.13 -0.04 1.79 1.91 1mndA1 LYS 413 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 1mndA1 LYS 413 HG3 -0.02 -0.09 0.13 -0.04 1.46 1.43 1mndA1 LYS 413 HD2 -0.01 0.06 0.07 -0.04 1.69 1.77 1mndA1 LYS 413 HD3 -0.01 0.03 0.07 -0.04 1.68 1.73 1mndA1 LYS 413 HE2 -0.02 -0.12 0.18 -0.04 2.99 2.99 1mndA1 LYS 413 HE3 -0.02 -0.01 0.19 -0.04 2.99 3.10 1mndA1 SER 414 H -0.20 0.69 -0.30 -0.55 8.46 8.10 1mndA1 SER 414 HA -0.20 0.16 0.23 -0.75 4.49 3.93 1mndA1 SER 414 HB2 -1.32 0.14 -0.00 -0.04 3.95 2.73 1mndA1 SER 414 HB3 -1.85 -0.03 -0.17 -0.04 3.93 1.84 1mndA1 SER 415 H 0.03 0.44 -0.07 -0.55 8.46 8.31 1mndA1 SER 415 HA 0.48 0.03 0.35 -0.75 4.49 4.60 1mndA1 SER 415 HB2 0.36 0.01 0.16 -0.04 3.95 4.43 1mndA1 SER 415 HB3 0.17 0.01 0.18 -0.04 3.93 4.24 1mndA1 SER 416 H 0.06 0.31 -0.67 -0.55 8.46 7.61 1mndA1 SER 416 HA 0.08 0.09 0.66 -0.75 4.49 4.56 1mndA1 SER 416 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 1mndA1 SER 416 HB3 0.04 -0.07 0.12 -0.04 3.93 3.98 1mndA1 SER 417 H 0.06 0.60 0.08 -0.55 8.46 8.65 1mndA1 SER 417 HA 0.07 0.02 0.30 -0.75 4.49 4.13 1mndA1 SER 417 HB2 0.04 0.08 0.19 -0.04 3.95 4.23 1mndA1 SER 417 HB3 0.08 0.12 0.13 -0.04 3.93 4.23 1mndA1 ARG 418 H 0.18 0.72 -0.01 -0.55 8.46 8.79 1mndA1 ARG 418 HA 0.17 -0.02 0.20 -0.75 4.34 3.93 1mndA1 ARG 418 HB2 0.20 -0.04 0.05 -0.04 1.90 2.06 1mndA1 ARG 418 HB3 0.34 0.04 0.03 -0.04 1.80 2.16 1mndA1 ARG 418 HG2 0.23 -0.04 -0.05 -0.04 1.67 1.77 1mndA1 ARG 418 HG3 0.21 0.19 -0.22 -0.04 1.67 1.81 1mndA1 ARG 418 HD2 0.24 0.02 -0.32 -0.04 3.22 3.13 1mndA1 ARG 418 HD3 0.19 -0.12 -0.26 -0.04 3.22 2.99 1mndA1 ASP 419 H 0.14 0.21 -1.04 -0.55 8.40 7.16 1mndA1 ASP 419 HA 0.16 0.09 0.72 -0.75 4.63 4.84 1mndA1 ASP 419 HB2 0.09 0.21 0.21 -0.04 2.71 3.18 1mndA1 ASP 419 HB3 0.06 -0.11 -0.01 -0.04 2.70 2.61 1mndA1 ALA 420 H 0.09 0.56 0.21 -0.55 8.40 8.71 1mndA1 ALA 420 HA 0.06 -0.02 0.38 -0.75 4.34 4.01 1mndA1 ALA 420 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 1mndA1 LEU 421 H 0.10 0.62 -0.34 -0.55 8.37 8.21 1mndA1 LEU 421 HA 0.07 0.05 0.35 -0.75 4.35 4.07 1mndA1 LEU 421 HB2 0.10 -0.07 -0.02 -0.04 1.64 1.61 1mndA1 LEU 421 HB3 0.12 0.06 0.01 -0.04 1.64 1.78 1mndA1 LEU 421 HG 0.02 0.06 -0.26 -0.04 1.64 1.43 1mndA1 LEU 421 HD13 -0.40 -0.01 -0.11 -0.04 0.93 0.37 1mndA1 LEU 421 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.98 1mndA1 VAL 422 H 0.13 0.31 -0.27 -0.55 8.24 7.86 1mndA1 VAL 422 HA 0.17 -0.01 0.26 -0.75 4.13 3.80 1mndA1 VAL 422 HB 0.17 0.12 0.35 -0.04 2.12 2.72 1mndA1 VAL 422 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.90 1mndA1 VAL 422 HG23 0.31 -0.02 0.13 -0.04 0.95 1.33 1mndA1 LYS 423 H 0.07 0.84 0.02 -0.55 8.42 8.80 1mndA1 LYS 423 HA 0.11 -0.04 0.34 -0.75 4.32 3.98 1mndA1 LYS 423 HB2 0.06 0.09 0.08 -0.04 1.87 2.05 1mndA1 LYS 423 HB3 0.06 -0.14 0.04 -0.04 1.79 1.71 1mndA1 LYS 423 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.40 1mndA1 LYS 423 HG3 0.03 0.21 -0.05 -0.04 1.46 1.61 1mndA1 LYS 423 HD2 0.03 -0.13 -0.54 -0.04 1.69 1.00 1mndA1 LYS 423 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 1mndA1 LYS 423 HE2 0.04 0.10 -0.09 -0.04 2.99 3.00 1mndA1 LYS 423 HE3 0.05 -0.05 -0.07 -0.04 2.99 2.88 1mndA1 ALA 424 H 0.06 0.90 -0.19 -0.55 8.40 8.63 1mndA1 ALA 424 HA 0.01 -0.06 0.36 -0.75 4.34 3.90 1mndA1 ALA 424 HB3 0.03 -0.03 0.13 -0.04 1.41 1.50 1mndA1 LEU 425 H 0.05 1.37 0.09 -0.55 8.37 9.34 1mndA1 LEU 425 HA -0.03 -0.04 0.19 -0.75 4.35 3.71 1mndA1 LEU 425 HB2 0.04 0.17 0.08 -0.04 1.64 1.89 1mndA1 LEU 425 HB3 0.14 -0.03 0.01 -0.04 1.64 1.72 1mndA1 LEU 425 HG 0.05 -0.05 -0.03 -0.04 1.64 1.57 1mndA1 LEU 425 HD13 -0.20 -0.01 -0.07 -0.04 0.93 0.61 1mndA1 LEU 425 HD23 -0.40 -0.03 -0.13 -0.04 0.89 0.29 1mndA1 TYR 426 H 0.16 0.59 -0.28 -0.55 8.29 8.22 1mndA1 TYR 426 HA -0.01 0.00 0.26 -0.75 4.56 4.07 1mndA1 TYR 426 HB2 0.10 0.01 0.03 -0.04 3.06 3.15 1mndA1 TYR 426 HB3 0.04 0.01 0.14 -0.04 2.98 3.13 1mndA1 TYR 426 HD2 0.01 0.02 -0.11 -0.04 7.15 7.03 1mndA1 TYR 426 HE2 -0.49 -0.00 -0.03 -0.04 6.85 6.28 1mndA1 GLY 427 H 0.14 0.94 0.26 -0.55 8.43 9.22 1mndA1 GLY 427 HA2 0.04 -0.04 0.40 -0.51 4.01 3.90 1mndA1 GLY 427 HA3 0.05 0.07 0.39 -0.51 4.01 4.01 1mndA1 ARG 428 H -0.08 0.45 -0.57 -0.55 8.46 7.70 1mndA1 ARG 428 HA -0.06 0.03 0.64 -0.75 4.34 4.20 1mndA1 ARG 428 HB2 -0.16 0.05 0.18 -0.04 1.90 1.93 1mndA1 ARG 428 HB3 -0.14 -0.01 0.04 -0.04 1.80 1.64 1mndA1 ARG 428 HG2 -0.28 0.35 -0.00 -0.04 1.67 1.69 1mndA1 ARG 428 HG3 -0.31 -0.11 -0.12 -0.04 1.67 1.08 1mndA1 ARG 428 HD2 -1.18 -0.13 -0.15 -0.04 3.22 1.73 1mndA1 ARG 428 HD3 -0.46 0.18 0.05 -0.04 3.22 2.95 1mndA1 LEU 429 H -0.19 0.46 -0.11 -0.55 8.37 7.98 1mndA1 LEU 429 HA -0.11 0.04 0.63 -0.75 4.35 4.15 1mndA1 LEU 429 HB2 -0.21 0.10 0.14 -0.04 1.64 1.63 1mndA1 LEU 429 HB3 -0.41 0.23 0.27 -0.04 1.64 1.69 1mndA1 LEU 429 HG -0.50 -0.04 -0.20 -0.04 1.64 0.86 1mndA1 LEU 429 HD13 -0.12 -0.04 0.06 -0.04 0.93 0.80 1mndA1 LEU 429 HD23 -0.27 -0.02 -0.01 -0.04 0.89 0.54 1mndA1 PHE 430 H -0.19 0.48 -0.03 -0.55 8.34 8.04 1mndA1 PHE 430 HA -0.40 -0.01 0.30 -0.75 4.62 3.75 1mndA1 PHE 430 HB2 -0.41 0.07 0.09 -0.04 3.15 2.86 1mndA1 PHE 430 HB3 -0.24 0.16 0.15 -0.04 3.06 3.08 1mndA1 PHE 430 HD2 -0.28 0.02 -0.12 -0.04 7.28 6.86 1mndA1 PHE 430 HE2 -0.50 -0.06 -0.09 -0.04 7.38 6.68 1mndA1 PHE 430 HZ -4.81 0.04 -0.05 -0.04 7.32 2.46 1mndA1 LEU 431 H 0.05 0.41 -0.16 -0.55 8.37 8.12 1mndA1 LEU 431 HA -0.06 -0.01 0.32 -0.75 4.35 3.85 1mndA1 LEU 431 HB2 -0.00 0.05 0.12 -0.04 1.64 1.77 1mndA1 LEU 431 HB3 0.00 0.02 0.00 -0.04 1.64 1.63 1mndA1 LEU 431 HG 0.04 0.19 0.11 -0.04 1.64 1.94 1mndA1 LEU 431 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 1mndA1 LEU 431 HD23 0.06 -0.05 0.01 -0.04 0.89 0.87 1mndA1 TRP 432 H 0.13 0.32 -0.51 -0.55 7.97 7.36 1mndA1 TRP 432 HA -0.12 -0.05 0.39 -0.75 4.62 4.09 1mndA1 TRP 432 HB2 -0.14 0.22 0.20 -0.04 3.23 3.47 1mndA1 TRP 432 HB3 -0.18 0.26 0.17 -0.04 3.23 3.44 1mndA1 TRP 432 HD1 -0.08 0.01 0.01 -0.04 7.22 7.12 1mndA1 TRP 432 HE1 -0.05 -0.01 -0.01 -0.04 10.20 10.09 1mndA1 TRP 432 HE3 -0.16 0.09 -0.04 -0.04 7.59 7.44 1mndA1 TRP 432 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.35 1mndA1 TRP 432 HZ3 -0.05 0.00 0.01 -0.04 7.13 7.06 1mndA1 TRP 432 HH2 0.08 -0.05 0.03 -0.04 7.19 7.21 1mndA1 LEU 433 H -0.08 0.59 -0.06 -0.55 8.37 8.28 1mndA1 LEU 433 HA -0.29 -0.03 0.43 -0.75 4.35 3.70 1mndA1 LEU 433 HB2 -0.48 0.20 0.19 -0.04 1.64 1.50 1mndA1 LEU 433 HB3 -0.32 -0.07 0.01 -0.04 1.64 1.22 1mndA1 LEU 433 HG -0.25 0.25 0.02 -0.04 1.64 1.62 1mndA1 LEU 433 HD13 -0.90 -0.03 -0.06 -0.04 0.93 -0.09 1mndA1 LEU 433 HD23 -0.36 -0.03 0.00 -0.04 0.89 0.46 1mndA1 VAL 434 H -0.37 0.53 -0.30 -0.55 8.24 7.54 1mndA1 VAL 434 HA -0.23 -0.05 0.25 -0.75 4.13 3.35 1mndA1 VAL 434 HB -0.20 0.13 0.06 -0.04 2.12 2.07 1mndA1 VAL 434 HG13 -0.13 -0.05 -0.04 -0.04 0.97 0.72 1mndA1 VAL 434 HG23 -0.61 0.08 -0.03 -0.04 0.95 0.35 1mndA1 LYS 435 H -0.24 0.36 -0.04 -0.55 8.42 7.95 1mndA1 LYS 435 HA -0.15 0.06 0.52 -0.75 4.32 4.00 1mndA1 LYS 435 HB2 -0.13 -0.01 0.07 -0.04 1.87 1.76 1mndA1 LYS 435 HB3 -0.11 0.01 0.10 -0.04 1.79 1.75 1mndA1 LYS 435 HG2 -0.12 0.03 0.11 -0.04 1.46 1.44 1mndA1 LYS 435 HG3 -0.39 -0.20 0.25 -0.04 1.46 1.08 1mndA1 LYS 435 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1mndA1 LYS 435 HD3 -0.12 0.01 -0.04 -0.04 1.68 1.49 1mndA1 LYS 435 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.91 1mndA1 LYS 435 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1mndA1 LYS 436 H -0.50 0.48 0.02 -0.55 8.42 7.86 1mndA1 LYS 436 HA -0.45 -0.03 0.24 -0.75 4.32 3.32 1mndA1 LYS 436 HB2 -0.90 0.46 0.21 -0.04 1.87 1.59 1mndA1 LYS 436 HB3 -0.66 0.01 0.10 -0.04 1.79 1.20 1mndA1 LYS 436 HG2 -1.15 -0.04 0.04 -0.04 1.46 0.27 1mndA1 LYS 436 HG3 -1.57 -0.08 -0.01 -0.04 1.46 -0.23 1mndA1 LYS 436 HD2 -0.47 0.02 0.05 -0.04 1.69 1.24 1mndA1 LYS 436 HD3 -0.43 -0.09 0.00 -0.04 1.68 1.13 1mndA1 LYS 436 HE2 -0.96 -0.12 -0.06 -0.04 2.99 1.80 1mndA1 LYS 436 HE3 -1.63 0.06 -0.06 -0.04 2.99 1.32 1mndA1 ILE 437 H -0.24 0.35 -0.48 -0.55 8.25 7.34 1mndA1 ILE 437 HA -0.13 0.04 0.28 -0.75 4.18 3.61 1mndA1 ILE 437 HB -0.14 0.07 0.20 -0.04 1.89 1.99 1mndA1 ILE 437 HG12 0.09 0.06 -0.00 -0.04 1.49 1.59 1mndA1 ILE 437 HG13 -0.06 -0.13 -0.14 -0.04 1.21 0.85 1mndA1 ILE 437 HG23 -0.06 -0.03 -0.08 -0.04 0.93 0.72 1mndA1 ILE 437 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 1mndA1 ASN 438 H -0.13 0.69 0.24 -0.55 8.53 8.78 1mndA1 ASN 438 HA -0.08 -0.05 0.45 -0.75 4.76 4.33 1mndA1 ASN 438 HB2 -0.11 0.14 0.32 -0.04 2.88 3.19 1mndA1 ASN 438 HB3 -0.08 -0.02 -0.01 -0.04 2.79 2.64 1mndA1 ASN 438 HD21 -0.05 -0.10 0.28 -0.04 7.03 7.12 1mndA1 ASN 438 HD22 -0.10 0.37 0.22 -0.04 7.74 8.19 1mndA1 ASN 439 H -0.16 1.12 -0.36 -0.55 8.53 8.59 1mndA1 ASN 439 HA -0.10 -0.06 0.32 -0.75 4.76 4.17 1mndA1 ASN 439 HB2 -0.21 0.15 -0.13 -0.04 2.88 2.65 1mndA1 ASN 439 HB3 -0.16 -0.07 -0.02 -0.04 2.79 2.51 1mndA1 ASN 439 HD21 -0.09 -0.08 -0.06 -0.04 7.03 6.76 1mndA1 ASN 439 HD22 -0.14 -0.02 -0.08 -0.04 7.74 7.46 1mndA1 VAL 440 H -0.14 1.04 -0.06 -0.55 8.24 8.54 1mndA1 VAL 440 HA -0.09 0.09 0.84 -0.75 4.13 4.22 1mndA1 VAL 440 HB -0.13 0.18 0.30 -0.04 2.12 2.43 1mndA1 VAL 440 HG13 -0.07 -0.04 -0.12 -0.04 0.97 0.71 1mndA1 VAL 440 HG23 -0.13 -0.01 0.06 -0.04 0.95 0.83 1mndA1 LEU 441 H -0.08 0.34 0.15 -0.55 8.37 8.23 1mndA1 LEU 441 HA -0.06 -0.08 0.42 -0.75 4.35 3.88 1mndA1 LEU 441 HB2 -0.07 0.03 0.11 -0.04 1.64 1.67 1mndA1 LEU 441 HB3 -0.06 -0.04 0.25 -0.04 1.64 1.75 1mndA1 LEU 441 HG -0.05 -0.09 -0.00 -0.04 1.64 1.46 1mndA1 LEU 441 HD13 -0.05 0.03 -0.12 -0.04 0.93 0.75 1mndA1 LEU 441 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 1mndA1 CYS 442 H -0.07 0.26 -1.05 -0.55 8.50 7.09 1mndA1 CYS 442 HA -0.05 0.16 0.28 -0.75 4.58 4.22 1mndA1 CYS 442 HB2 -0.04 -0.10 -0.03 -0.04 2.97 2.76 1mndA1 CYS 442 HB3 -0.05 0.15 -0.12 -0.04 2.97 2.91 1mndA1 SER 443 H -0.03 0.29 0.04 -0.55 8.46 8.21 1mndA1 SER 443 HA -0.03 0.04 0.25 -0.75 4.49 3.99 1mndA1 ARG 445 HA -0.01 -0.06 0.12 -0.75 4.34 3.63 1mndA1 ALA 446 H -0.01 0.20 0.08 -0.55 8.40 8.13 1mndA1 ALA 446 HA 0.02 0.15 0.69 -0.75 4.34 4.45 1mndA1 ALA 446 HB3 0.04 0.02 -0.16 -0.04 1.41 1.26 1mndA1 ALA 447 H 0.03 0.40 0.22 -0.55 8.40 8.51 1mndA1 ALA 447 HA -0.24 0.11 0.69 -0.75 4.34 4.14 1mndA1 ALA 447 HB3 -0.06 -0.00 -0.32 -0.04 1.41 1.00 1mndA1 TYR 448 H 0.15 0.65 0.21 -0.55 8.29 8.75 1mndA1 TYR 448 HA 0.05 0.08 0.58 -0.75 4.56 4.52 1mndA1 TYR 448 HB2 0.19 -0.05 -0.15 -0.04 3.06 3.01 1mndA1 TYR 448 HB3 0.04 0.04 -0.04 -0.04 2.98 2.99 1mndA1 TYR 448 HD2 0.03 0.06 -0.23 -0.04 7.15 6.96 1mndA1 TYR 448 HE2 0.02 0.06 -0.02 -0.04 6.85 6.87 1mndA1 PHE 449 H -0.07 0.21 0.19 -0.55 8.34 8.12 1mndA1 PHE 449 HA 0.14 0.47 1.21 -0.75 4.62 5.69 1mndA1 PHE 449 HB2 0.04 -0.02 -0.08 -0.04 3.15 3.04 1mndA1 PHE 449 HB3 0.07 -0.04 -0.15 -0.04 3.06 2.90 1mndA1 PHE 449 HD2 0.10 -0.04 -0.61 -0.04 7.28 6.69 1mndA1 PHE 449 HE2 0.18 0.03 -0.07 -0.04 7.38 7.47 1mndA1 PHE 449 HZ 0.16 0.12 -0.14 -0.04 7.32 7.42 1mndA1 ILE 450 H 0.33 0.44 0.37 -0.55 8.25 8.85 1mndA1 ILE 450 HA 0.19 0.21 1.05 -0.75 4.18 4.89 1mndA1 ILE 450 HB 0.33 -0.09 0.12 -0.04 1.89 2.22 1mndA1 ILE 450 HG12 0.18 0.08 -0.04 -0.04 1.49 1.67 1mndA1 ILE 450 HG13 0.45 -0.01 -0.23 -0.04 1.21 1.38 1mndA1 ILE 450 HG23 0.21 -0.03 -0.23 -0.04 0.93 0.85 1mndA1 ILE 450 HD13 0.15 -0.00 -0.20 -0.04 0.88 0.78 1mndA1 GLY 451 H 0.45 1.39 0.47 -0.55 8.43 10.20 1mndA1 GLY 451 HA2 -0.15 0.21 1.10 -0.51 4.01 4.66 1mndA1 GLY 451 HA3 0.44 0.04 0.36 -0.51 4.01 4.34 1mndA1 VAL 452 H -0.37 0.80 0.36 -0.55 8.24 8.47 1mndA1 VAL 452 HA 0.11 0.25 1.25 -0.75 4.13 4.99 1mndA1 VAL 452 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 1mndA1 VAL 452 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1mndA1 VAL 452 HG23 -0.03 -0.01 0.06 -0.04 0.95 0.93 1mndA1 LEU 453 H 0.22 0.72 0.39 -0.55 8.37 9.15 1mndA1 LEU 453 HA 0.41 0.08 0.81 -0.75 4.35 4.90 1mndA1 LEU 453 HB2 0.32 0.04 0.03 -0.04 1.64 1.99 1mndA1 LEU 453 HB3 0.19 -0.01 0.25 -0.04 1.64 2.02 1mndA1 LEU 453 HG 0.06 -0.12 -0.24 -0.04 1.64 1.30 1mndA1 LEU 453 HD13 0.01 0.01 -0.10 -0.04 0.93 0.82 1mndA1 LEU 453 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1mndA1 ASP 454 H 0.10 0.74 0.27 -0.55 8.40 8.97 1mndA1 ASP 454 HA 0.04 0.16 0.97 -0.75 4.63 5.05 1mndA1 ASP 454 HB2 0.03 -0.00 -0.06 -0.04 2.71 2.64 1mndA1 ASP 454 HB3 0.03 0.08 0.07 -0.04 2.70 2.83 1mndA1 ILE 455 H 0.01 0.20 -0.04 -0.55 8.25 7.86 1mndA1 ILE 455 HA -0.09 -0.05 0.56 -0.75 4.18 3.84 1mndA1 ILE 455 HB -0.01 0.06 0.10 -0.04 1.89 2.00 1mndA1 ILE 455 HG12 -0.07 -0.02 -0.05 -0.04 1.49 1.32 1mndA1 ILE 455 HG13 -0.13 -0.04 0.06 -0.04 1.21 1.06 1mndA1 ILE 455 HG23 -0.01 0.04 -0.15 -0.04 0.93 0.77 1mndA1 ILE 455 HD13 -0.10 0.02 -0.09 -0.04 0.88 0.66 1mndA1 SER 456 H -0.06 0.08 0.13 -0.55 8.46 8.06 1mndA1 SER 456 HA -0.04 0.11 0.75 -0.75 4.49 4.55 1mndA1 SER 456 HB2 -0.05 -0.10 0.16 -0.04 3.95 3.92 1mndA1 SER 456 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 1mndA1 GLY 457 H -0.01 0.10 0.02 -0.55 8.43 7.99 1mndA1 GLY 457 HA2 0.03 0.04 0.48 -0.51 4.01 4.05 1mndA1 GLY 457 HA3 0.02 0.11 0.06 -0.51 4.01 3.69 1mndA1 PHE 458 H 0.16 0.13 0.06 -0.55 8.34 8.14 1mndA1 PHE 458 HA -0.05 -0.01 0.25 -0.75 4.62 4.05 1mndA1 PHE 458 HB2 -0.06 0.01 0.10 -0.04 3.15 3.16 1mndA1 PHE 458 HB3 -0.06 -0.07 0.10 -0.04 3.06 3.00 1mndA1 PHE 458 HD2 -0.10 -0.05 -0.09 -0.04 7.28 7.01 1mndA1 PHE 458 HE2 -0.13 0.04 -0.06 -0.04 7.38 7.19 1mndA1 PHE 458 HZ 0.17 0.40 -0.10 -0.04 7.32 7.74 1mndA1 GLU 459 H -0.48 0.22 0.26 -0.55 8.60 8.05 1mndA1 GLU 459 HA -0.24 0.14 0.49 -0.75 4.29 3.92 1mndA1 GLU 459 HB2 -0.87 0.01 -0.02 -0.04 2.09 1.18 1mndA1 GLU 459 HB3 -0.23 0.09 0.08 -0.04 1.99 1.89 1mndA1 GLU 459 HG2 -0.21 -0.06 0.10 -0.04 2.34 2.14 1mndA1 GLU 459 HG3 -0.30 -0.06 -0.27 -0.04 2.34 1.68 1mndA1 ILE 460 H -0.46 0.30 0.15 -0.55 8.25 7.68 1mndA1 ILE 460 HA -0.31 0.10 0.86 -0.75 4.18 4.09 1mndA1 ILE 460 HB -0.14 -0.02 0.13 -0.04 1.89 1.81 1mndA1 ILE 460 HG12 -0.27 0.05 -0.21 -0.04 1.49 1.03 1mndA1 ILE 460 HG13 0.01 -0.09 -0.18 -0.04 1.21 0.90 1mndA1 ILE 460 HG23 -0.10 0.02 0.01 -0.04 0.93 0.82 1mndA1 ILE 460 HD13 0.12 0.06 0.01 -0.04 0.88 1.03 1mndA1 PHE 461 H -0.03 0.16 0.06 -0.55 8.34 7.98 1mndA1 PHE 461 HA -0.03 0.24 0.71 -0.75 4.62 4.79 1mndA1 PHE 461 HB2 -0.01 0.44 0.09 -0.04 3.15 3.63 1mndA1 PHE 461 HB3 -0.01 -0.23 0.23 -0.04 3.06 3.01 1mndA1 PHE 461 HD2 -0.02 0.01 0.04 -0.04 7.28 7.27 1mndA1 PHE 461 HE2 -0.03 -0.05 -0.08 -0.04 7.38 7.18 1mndA1 PHE 461 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 1mndA1 LYS 462 H 0.19 0.08 0.14 -0.55 8.42 8.27 1mndA1 LYS 462 HA 0.03 0.15 0.42 -0.75 4.32 4.17 1mndA1 LYS 462 HB2 0.06 -0.05 0.21 -0.04 1.87 2.05 1mndA1 LYS 462 HB3 0.03 0.02 0.11 -0.04 1.79 1.92 1mndA1 LYS 462 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1mndA1 LYS 462 HG3 0.01 0.02 0.06 -0.04 1.46 1.52 1mndA1 LYS 462 HD2 0.01 0.07 -0.13 -0.04 1.69 1.60 1mndA1 LYS 462 HD3 0.04 -0.03 -0.13 -0.04 1.68 1.51 1mndA1 LYS 462 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1mndA1 LYS 462 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1mndA1 VAL 463 H 0.10 0.00 0.07 -0.55 8.24 7.86 1mndA1 VAL 463 HA 0.04 0.22 0.82 -0.75 4.13 4.46 1mndA1 VAL 463 HB 0.06 -0.01 0.02 -0.04 2.12 2.15 1mndA1 VAL 463 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.92 1mndA1 VAL 463 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 1mndA1 ASN 464 H 0.06 0.29 0.18 -0.55 8.53 8.52 1mndA1 ASN 464 HA 0.22 0.06 0.89 -0.75 4.76 5.18 1mndA1 ASN 464 HB2 -0.06 0.25 0.32 -0.04 2.88 3.35 1mndA1 ASN 464 HB3 0.16 -0.04 0.05 -0.04 2.79 2.92 1mndA1 ASN 464 HD21 -0.14 0.02 0.10 -0.04 7.03 6.97 1mndA1 ASN 464 HD22 -0.33 0.19 0.10 -0.04 7.74 7.67 1mndA1 SER 465 H 0.27 0.03 0.10 -0.55 8.46 8.31 1mndA1 SER 465 HA 0.56 0.43 1.14 -0.75 4.49 5.87 1mndA1 SER 465 HB2 0.23 0.01 0.00 -0.04 3.95 4.15 1mndA1 SER 465 HB3 0.29 -0.15 0.21 -0.04 3.93 4.24 1mndA1 PHE 466 H 0.39 0.24 0.12 -0.55 8.34 8.54 1mndA1 PHE 466 HA -0.93 0.14 0.57 -0.75 4.62 3.65 1mndA1 PHE 466 HB2 -0.95 0.07 0.14 -0.04 3.15 2.36 1mndA1 PHE 466 HB3 -0.31 -0.03 0.11 -0.04 3.06 2.79 1mndA1 PHE 466 HD2 -1.18 0.01 -0.03 -0.04 7.28 6.04 1mndA1 PHE 466 HE2 -0.35 0.01 -0.09 -0.04 7.38 6.91 1mndA1 PHE 466 HZ -0.19 0.00 -0.04 -0.04 7.32 7.05 1mndA1 GLU 467 H 0.01 0.12 -0.07 -0.55 8.60 8.12 1mndA1 GLU 467 HA -0.27 0.10 0.29 -0.75 4.29 3.65 1mndA1 GLU 467 HB2 0.04 -0.08 0.02 -0.04 2.09 2.03 1mndA1 GLU 467 HB3 -0.04 0.10 -0.05 -0.04 1.99 1.96 1mndA1 GLU 467 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1mndA1 GLU 467 HG3 -0.06 0.08 0.03 -0.04 2.34 2.35 1mndA1 GLN 468 H 0.13 -0.04 -0.29 -0.55 8.47 7.72 1mndA1 GLN 468 HA 0.06 0.06 0.48 -0.75 4.36 4.21 1mndA1 GLN 468 HB2 0.30 -0.11 0.16 -0.04 2.15 2.46 1mndA1 GLN 468 HB3 0.21 0.15 0.13 -0.04 2.02 2.46 1mndA1 GLN 468 HG2 0.46 0.07 0.03 -0.04 2.40 2.92 1mndA1 GLN 468 HG3 0.21 0.05 -0.01 -0.04 2.39 2.61 1mndA1 GLN 468 HE21 0.07 0.01 -0.02 -0.04 6.97 6.98 1mndA1 GLN 468 HE22 0.22 0.08 -0.04 -0.04 7.69 7.91 1mndA1 LEU 469 H 0.01 0.40 -0.36 -0.55 8.37 7.88 1mndA1 LEU 469 HA -0.35 0.02 0.32 -0.75 4.35 3.59 1mndA1 LEU 469 HB2 -0.38 -0.04 0.04 -0.04 1.64 1.23 1mndA1 LEU 469 HB3 -0.38 0.16 0.11 -0.04 1.64 1.48 1mndA1 LEU 469 HG -0.16 -0.03 -0.09 -0.04 1.64 1.32 1mndA1 LEU 469 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1mndA1 LEU 469 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1mndA1 CYS 470 H -0.37 0.40 -0.03 -0.55 8.50 7.95 1mndA1 CYS 470 HA -0.04 0.09 0.61 -0.75 4.58 4.49 1mndA1 CYS 470 HB2 -0.41 -0.00 0.01 -0.04 2.97 2.53 1mndA1 CYS 470 HB3 -0.42 -0.02 -0.01 -0.04 2.97 2.48 1mndA1 ILE 471 H -0.12 0.83 -0.02 -0.55 8.25 8.39 1mndA1 ILE 471 HA -0.07 0.02 0.49 -0.75 4.18 3.87 1mndA1 ILE 471 HB -0.05 0.05 0.15 -0.04 1.89 2.00 1mndA1 ILE 471 HG12 -0.02 -0.07 -0.12 -0.04 1.49 1.24 1mndA1 ILE 471 HG13 -0.04 -0.01 -0.05 -0.04 1.21 1.07 1mndA1 ILE 471 HG23 -0.04 0.04 -0.40 -0.04 0.93 0.50 1mndA1 ILE 471 HD13 -0.12 0.13 -0.01 -0.04 0.88 0.84 1mndA1 ASN 472 H -0.05 0.62 -0.02 -0.55 8.53 8.53 1mndA1 ASN 472 HA 0.07 -0.10 0.09 -0.75 4.76 4.06 1mndA1 ASN 472 HB2 0.01 0.08 0.08 -0.04 2.88 3.00 1mndA1 ASN 472 HB3 -0.17 -0.05 0.06 -0.04 2.79 2.59 1mndA1 ASN 472 HD21 -0.54 0.28 0.15 -0.04 7.03 6.89 1mndA1 ASN 472 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1mndA1 TYR 473 H 0.12 0.23 -0.88 -0.55 8.29 7.20 1mndA1 TYR 473 HA 0.03 -0.01 0.30 -0.75 4.56 4.12 1mndA1 TYR 473 HB2 0.00 0.13 0.18 -0.04 3.06 3.34 1mndA1 TYR 473 HB3 0.01 0.13 0.27 -0.04 2.98 3.35 1mndA1 TYR 473 HD2 0.14 -0.03 0.02 -0.04 7.15 7.24 1mndA1 TYR 473 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 1mndA1 THR 474 H 0.05 0.69 0.09 -0.55 8.28 8.56 1mndA1 THR 474 HA -0.37 0.04 0.35 -0.75 4.39 3.65 1mndA1 THR 474 HB -0.07 -0.09 -0.08 -0.04 4.32 4.04 1mndA1 THR 474 HG23 0.04 -0.00 0.03 -0.04 1.22 1.25 1mndA1 ASN 475 H 0.00 0.51 -0.06 -0.55 8.53 8.44 1mndA1 ASN 475 HA 0.00 -0.01 0.41 -0.75 4.76 4.41 1mndA1 ASN 475 HB2 0.13 0.08 0.01 -0.04 2.88 3.06 1mndA1 ASN 475 HB3 0.04 -0.06 0.09 -0.04 2.79 2.82 1mndA1 ASN 475 HD21 0.01 0.40 0.01 -0.04 7.03 7.42 1mndA1 ASN 475 HD22 0.02 0.14 0.07 -0.04 7.74 7.92 1mndA1 GLU 476 H -0.01 0.47 -0.67 -0.55 8.60 7.85 1mndA1 GLU 476 HA 0.01 -0.03 0.44 -0.75 4.29 3.95 1mndA1 GLU 476 HB2 0.01 -0.10 0.08 -0.04 2.09 2.04 1mndA1 GLU 476 HB3 0.09 0.23 0.15 -0.04 1.99 2.42 1mndA1 GLU 476 HG2 0.21 0.01 -0.05 -0.04 2.34 2.47 1mndA1 GLU 476 HG3 0.07 0.00 0.16 -0.04 2.34 2.53 1mndA1 LYS 477 H -0.08 0.85 -0.35 -0.55 8.42 8.28 1mndA1 LYS 477 HA -0.04 0.08 0.69 -0.75 4.32 4.30 1mndA1 LYS 477 HB2 -0.23 0.13 0.24 -0.04 1.87 1.98 1mndA1 LYS 477 HB3 -0.13 -0.04 -0.07 -0.04 1.79 1.50 1mndA1 LYS 477 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.27 1mndA1 LYS 477 HG3 -0.41 0.05 -0.04 -0.04 1.46 1.02 1mndA1 LYS 477 HD2 -0.23 -0.01 -0.06 -0.04 1.69 1.35 1mndA1 LYS 477 HD3 -0.15 -0.00 -0.06 -0.04 1.68 1.43 1mndA1 LYS 477 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1mndA1 LYS 477 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1mndA1 LEU 478 H -0.02 0.42 0.11 -0.55 8.37 8.34 1mndA1 LEU 478 HA 0.14 0.06 0.35 -0.75 4.35 4.15 1mndA1 LEU 478 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 1mndA1 LEU 478 HB3 0.06 0.05 0.13 -0.04 1.64 1.84 1mndA1 LEU 478 HG 0.22 0.02 -0.06 -0.04 1.64 1.78 1mndA1 LEU 478 HD13 0.19 -0.00 -0.01 -0.04 0.93 1.06 1mndA1 LEU 478 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 1mndA1 GLN 479 H 0.03 0.30 -0.67 -0.55 8.47 7.59 1mndA1 GLN 479 HA 0.02 0.04 0.07 -0.75 4.36 3.73 1mndA1 GLN 479 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1mndA1 GLN 479 HB3 -0.01 0.09 0.05 -0.04 2.02 2.10 1mndA1 GLN 479 HG2 0.06 -0.04 0.01 -0.04 2.40 2.39 1mndA1 GLN 479 HG3 -0.13 -0.02 -0.19 -0.04 2.39 2.00 1mndA1 GLN 479 HE21 -0.34 0.08 0.04 -0.04 6.97 6.71 1mndA1 GLN 479 HE22 -0.10 -0.09 0.01 -0.04 7.69 7.47 1mndA1 GLN 480 H 0.03 0.34 -0.07 -0.55 8.47 8.23 1mndA1 GLN 480 HA 0.02 -0.02 0.43 -0.75 4.36 4.03 1mndA1 GLN 480 HB2 0.01 0.11 0.18 -0.04 2.15 2.40 1mndA1 GLN 480 HB3 0.06 0.07 0.02 -0.04 2.02 2.13 1mndA1 GLN 480 HG2 0.01 0.03 -0.04 -0.04 2.40 2.36 1mndA1 GLN 480 HG3 -0.02 -0.12 -0.04 -0.04 2.39 2.17 1mndA1 GLN 480 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.85 1mndA1 GLN 480 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.53 1mndA1 PHE 481 H 0.26 0.61 -0.24 -0.55 8.34 8.42 1mndA1 PHE 481 HA 0.19 0.02 0.41 -0.75 4.62 4.49 1mndA1 PHE 481 HB2 0.10 -0.02 0.06 -0.04 3.15 3.25 1mndA1 PHE 481 HB3 0.20 0.18 0.15 -0.04 3.06 3.54 1mndA1 PHE 481 HD2 0.23 -0.05 -0.02 -0.04 7.28 7.40 1mndA1 PHE 481 HE2 0.11 0.01 -0.08 -0.04 7.38 7.38 1mndA1 PHE 481 HZ 0.06 0.18 -0.17 -0.04 7.32 7.35 1mndA1 PHE 482 H 0.23 0.54 -0.06 -0.55 8.34 8.51 1mndA1 PHE 482 HA -0.58 -0.03 0.36 -0.75 4.62 3.61 1mndA1 PHE 482 HB2 -0.56 -0.07 0.06 -0.04 3.15 2.55 1mndA1 PHE 482 HB3 -0.26 0.15 0.16 -0.04 3.06 3.06 1mndA1 PHE 482 HD2 -0.88 -0.01 -0.32 -0.04 7.28 6.03 1mndA1 PHE 482 HE2 -0.69 -0.03 -0.04 -0.04 7.38 6.57 1mndA1 PHE 482 HZ -0.48 0.05 -0.07 -0.04 7.32 6.78 1mndA1 ASN 483 H 0.15 0.74 0.10 -0.55 8.53 8.97 1mndA1 ASN 483 HA 0.19 -0.03 0.38 -0.75 4.76 4.54 1mndA1 ASN 483 HB2 0.04 0.02 0.13 -0.04 2.88 3.04 1mndA1 ASN 483 HB3 0.04 -0.08 0.13 -0.04 2.79 2.84 1mndA1 ASN 483 HD21 -0.05 -0.02 -0.11 -0.04 7.03 6.81 1mndA1 ASN 483 HD22 0.14 0.01 -0.04 -0.04 7.74 7.81 1mndA1 HIS 484 H 0.14 0.33 -0.81 -0.55 8.41 7.52 1mndA1 HIS 484 HA 0.02 -0.04 0.43 -0.75 4.63 4.28 1mndA1 HIS 484 HB2 0.11 -0.03 0.00 -0.04 3.26 3.31 1mndA1 HIS 484 HB3 0.12 0.07 0.27 -0.04 3.20 3.61 1mndA1 HIS 484 HD2 0.32 -0.02 -0.04 -0.04 6.97 7.18 1mndA1 HIS 484 HE1 0.04 -0.05 -0.01 -0.04 7.75 7.69 1mndA1 HIS 485 H -0.17 0.65 0.20 -0.55 8.41 8.55 1mndA1 HIS 485 HA -0.32 0.02 0.49 -0.75 4.63 4.08 1mndA1 HIS 485 HB2 -0.47 -0.01 0.11 -0.04 3.26 2.85 1mndA1 HIS 485 HB3 -0.29 -0.03 0.17 -0.04 3.20 3.00 1mndA1 HIS 485 HD2 -0.14 0.07 -0.75 -0.04 6.97 6.11 1mndA1 HIS 485 HE1 -0.05 0.05 0.04 -0.04 7.75 7.75 1mndA1 MET 486 H -0.45 0.30 -0.05 -0.55 8.47 7.72 1mndA1 MET 486 HA -0.29 -0.04 0.10 -0.75 4.52 3.54 1mndA1 MET 486 HB2 -1.19 -0.05 0.04 -0.04 2.15 0.92 1mndA1 MET 486 HB3 -0.28 0.20 0.01 -0.04 2.03 1.92 1mndA1 MET 486 HG2 -0.01 -0.02 0.05 -0.04 2.63 2.61 1mndA1 MET 486 HG3 0.01 -0.03 0.05 -0.04 2.56 2.55 1mndA1 MET 486 HE3 0.08 0.03 0.08 -0.04 2.10 2.25 1mndA1 ASP 509 HA -0.02 0.03 0.24 -0.75 4.63 4.13 1mndA1 ASP 509 HB2 -0.02 0.02 0.17 -0.04 2.71 2.85 1mndA1 ASP 509 HB3 0.00 0.08 0.12 -0.04 2.70 2.86 1mndA1 SER 510 H -0.09 0.22 0.11 -0.55 8.46 8.15 1mndA1 SER 510 HA -0.04 0.03 0.28 -0.75 4.49 3.99 1mndA1 SER 510 HB2 -0.33 0.05 0.14 -0.04 3.95 3.77 1mndA1 SER 510 HB3 -0.13 0.05 0.06 -0.04 3.93 3.87 1mndA1 GLN 511 H -0.01 0.14 -1.12 -0.55 8.47 6.93 1mndA1 GLN 511 HA 0.01 0.07 0.49 -0.75 4.36 4.18 1mndA1 GLN 511 HB2 0.01 0.13 0.10 -0.04 2.15 2.35 1mndA1 GLN 511 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.95 1mndA1 GLN 511 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.28 1mndA1 GLN 511 HG3 -0.00 0.06 -0.01 -0.04 2.39 2.40 1mndA1 GLN 511 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1mndA1 GLN 511 HE22 0.01 -0.08 0.04 -0.04 7.69 7.62 1mndA1 ALA 512 H 0.02 0.64 0.10 -0.55 8.40 8.61 1mndA1 ALA 512 HA 0.03 0.03 0.32 -0.75 4.34 3.97 1mndA1 ALA 512 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1mndA1 THR 513 H 0.05 0.18 -0.27 -0.55 8.28 7.70 1mndA1 THR 513 HA 0.07 0.05 0.42 -0.75 4.39 4.17 1mndA1 THR 513 HB 0.13 0.04 0.10 -0.04 4.32 4.55 1mndA1 THR 513 HG23 0.27 -0.04 -0.16 -0.04 1.22 1.25 1mndA1 ILE 514 H 0.09 0.36 -0.26 -0.55 8.25 7.89 1mndA1 ILE 514 HA 0.21 0.01 0.38 -0.75 4.18 4.03 1mndA1 ILE 514 HB 0.07 0.13 0.22 -0.04 1.89 2.27 1mndA1 ILE 514 HG12 0.16 -0.04 -0.05 -0.04 1.49 1.52 1mndA1 ILE 514 HG13 0.16 -0.09 -0.06 -0.04 1.21 1.18 1mndA1 ILE 514 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.84 1mndA1 ILE 514 HD13 0.02 0.09 -0.09 -0.04 0.88 0.86 1mndA1 ASP 515 H 0.06 1.12 0.16 -0.55 8.40 9.19 1mndA1 ASP 515 HA 0.05 -0.04 0.59 -0.75 4.63 4.48 1mndA1 ASP 515 HB2 0.03 0.01 0.08 -0.04 2.71 2.80 1mndA1 ASP 515 HB3 0.04 -0.01 0.03 -0.04 2.70 2.71 1mndA1 LEU 516 H 0.02 0.74 -0.12 -0.55 8.37 8.46 1mndA1 LEU 516 HA -0.10 0.05 0.20 -0.75 4.35 3.74 1mndA1 LEU 516 HB2 -0.05 0.10 0.12 -0.04 1.64 1.77 1mndA1 LEU 516 HB3 -0.03 0.09 0.04 -0.04 1.64 1.70 1mndA1 LEU 516 HG -0.65 0.03 0.01 -0.04 1.64 0.99 1mndA1 LEU 516 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1mndA1 LEU 516 HD23 -0.39 -0.04 -0.18 -0.04 0.89 0.24 1mndA1 ILE 517 H 0.02 0.36 -0.36 -0.55 8.25 7.72 1mndA1 ILE 517 HA -0.04 -0.08 0.75 -0.75 4.18 4.05 1mndA1 ILE 517 HB -0.09 0.11 0.13 -0.04 1.89 2.00 1mndA1 ILE 517 HG12 0.10 -0.12 -0.03 -0.04 1.49 1.39 1mndA1 ILE 517 HG13 0.09 0.30 0.09 -0.04 1.21 1.65 1mndA1 ILE 517 HG23 -0.35 -0.03 -0.04 -0.04 0.93 0.47 1mndA1 ILE 517 HD13 0.33 -0.02 -0.07 -0.04 0.88 1.08 1mndA1 ASP 518 H 0.01 0.47 0.06 -0.55 8.40 8.39 1mndA1 ASP 518 HA -0.05 0.10 1.00 -0.75 4.63 4.93 1mndA1 ASP 518 HB2 0.06 -0.03 -0.01 -0.04 2.71 2.69 1mndA1 ASP 518 HB3 0.05 -0.07 0.01 -0.04 2.70 2.65 1mndA1 GLY 519 H 0.03 0.42 0.24 -0.55 8.43 8.58 1mndA1 GLY 519 HA2 0.04 -0.15 0.34 -0.51 4.01 3.72 1mndA1 GLY 519 HA3 0.05 0.09 0.23 -0.51 4.01 3.86 1mndA1 ARG 520 H 0.03 -0.03 0.11 -0.55 8.46 8.02 1mndA1 ARG 520 HA 0.03 0.15 0.60 -0.75 4.34 4.37 1mndA1 ARG 520 HB2 0.02 -0.03 0.10 -0.04 1.90 1.94 1mndA1 ARG 520 HB3 0.02 -0.02 0.02 -0.04 1.80 1.77 1mndA1 ARG 520 HG2 0.02 0.02 0.05 -0.04 1.67 1.72 1mndA1 ARG 520 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 1mndA1 ARG 520 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 1mndA1 ARG 520 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1mndA1 GLN 521 H 0.03 -0.00 -0.04 -0.55 8.47 7.91 1mndA1 GLN 521 HA 0.02 0.01 -0.14 -0.75 4.36 3.50 1mndA1 PRO 522 HA 0.01 0.08 0.55 -0.51 4.44 4.58 1mndA1 PRO 522 HB2 0.07 0.09 -0.02 -0.04 2.28 2.38 1mndA1 PRO 522 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1mndA1 PRO 522 HG2 0.04 -0.01 0.02 -0.04 2.03 2.04 1mndA1 PRO 522 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1mndA1 PRO 522 HD2 0.03 -0.17 0.16 -0.04 3.68 3.66 1mndA1 PRO 522 HD3 0.02 0.12 0.13 -0.04 3.65 3.87 1mndA1 PRO 523 HA 0.08 0.14 0.20 -0.51 4.44 4.35 1mndA1 PRO 523 HB2 0.19 -0.04 -0.07 -0.04 2.28 2.32 1mndA1 PRO 523 HB3 0.08 -0.03 0.08 -0.04 2.02 2.11 1mndA1 PRO 523 HG2 0.15 -0.02 0.06 -0.04 2.03 2.18 1mndA1 PRO 523 HG3 0.09 0.00 0.11 -0.04 2.03 2.19 1mndA1 PRO 523 HD2 -0.04 -0.00 0.22 -0.04 3.68 3.82 1mndA1 PRO 523 HD3 0.02 0.26 0.39 -0.04 3.65 4.28 1mndA1 GLY 524 H 0.11 0.01 0.13 -0.55 8.43 8.13 1mndA1 GLY 524 HA2 0.31 0.21 0.71 -0.51 4.01 4.74 1mndA1 GLY 524 HA3 0.10 0.18 0.12 -0.51 4.01 3.90 1mndA1 ILE 525 H 0.02 0.66 0.27 -0.55 8.25 8.65 1mndA1 ILE 525 HA 0.15 0.02 0.37 -0.75 4.18 3.96 1mndA1 ILE 525 HB 0.03 0.07 0.29 -0.04 1.89 2.25 1mndA1 ILE 525 HG12 -0.07 -0.05 0.01 -0.04 1.49 1.34 1mndA1 ILE 525 HG13 -0.26 0.21 0.02 -0.04 1.21 1.13 1mndA1 ILE 525 HG23 0.21 -0.02 -0.16 -0.04 0.93 0.91 1mndA1 ILE 525 HD13 0.30 -0.02 -0.08 -0.04 0.88 1.04 1mndA1 LEU 526 H 0.03 0.54 0.11 -0.55 8.37 8.49 1mndA1 LEU 526 HA 0.06 -0.03 0.40 -0.75 4.35 4.03 1mndA1 LEU 526 HB2 -0.02 0.26 0.24 -0.04 1.64 2.08 1mndA1 LEU 526 HB3 0.02 0.00 0.03 -0.04 1.64 1.66 1mndA1 LEU 526 HG -0.02 -0.11 0.09 -0.04 1.64 1.57 1mndA1 LEU 526 HD13 -0.33 0.10 -0.11 -0.04 0.93 0.54 1mndA1 LEU 526 HD23 0.09 -0.02 0.02 -0.04 0.89 0.93 1mndA1 ALA 527 H 0.04 0.20 -0.41 -0.55 8.40 7.68 1mndA1 ALA 527 HA 0.01 0.07 0.41 -0.75 4.34 4.07 1mndA1 ALA 527 HB3 0.04 0.05 0.04 -0.04 1.41 1.50 1mndA1 LEU 528 H 0.02 0.77 0.01 -0.55 8.37 8.63 1mndA1 LEU 528 HA -0.07 -0.00 0.58 -0.75 4.35 4.11 1mndA1 LEU 528 HB2 -0.07 0.06 0.06 -0.04 1.64 1.65 1mndA1 LEU 528 HB3 -0.21 -0.09 0.03 -0.04 1.64 1.32 1mndA1 LEU 528 HG -0.03 0.07 -0.01 -0.04 1.64 1.63 1mndA1 LEU 528 HD13 -0.24 0.01 -0.27 -0.04 0.93 0.38 1mndA1 LEU 528 HD23 -0.34 -0.01 -0.02 -0.04 0.89 0.48 1mndA1 LEU 529 H 0.01 0.42 -0.44 -0.55 8.37 7.82 1mndA1 LEU 529 HA 0.00 -0.09 0.17 -0.75 4.35 3.68 1mndA1 LEU 529 HB2 0.11 -0.05 0.04 -0.04 1.64 1.69 1mndA1 LEU 529 HB3 0.02 0.08 0.31 -0.04 1.64 2.01 1mndA1 LEU 529 HG -0.13 0.07 -0.07 -0.04 1.64 1.47 1mndA1 LEU 529 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.79 1mndA1 LEU 529 HD23 -0.60 -0.03 -0.01 -0.04 0.89 0.21 1mndA1 ASP 530 H -0.01 0.17 -0.24 -0.55 8.40 7.77 1mndA1 ASP 530 HA -0.02 -0.04 0.12 -0.75 4.63 3.93 1mndA1 ASP 530 HB2 -0.01 0.09 0.22 -0.04 2.71 2.97 1mndA1 ASP 530 HB3 -0.02 -0.00 -0.01 -0.04 2.70 2.62 1mndA1 GLU 531 H -0.01 0.55 0.07 -0.55 8.60 8.66 1mndA1 GLU 531 HA 0.01 0.02 0.43 -0.75 4.29 4.00 1mndA1 GLU 531 HB2 -0.01 0.03 0.24 -0.04 2.09 2.30 1mndA1 GLU 531 HB3 0.05 -0.02 0.08 -0.04 1.99 2.07 1mndA1 GLU 531 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 1mndA1 GLU 531 HG3 -0.00 0.06 0.11 -0.04 2.34 2.46 1mndA1 GLN 532 H -0.01 0.27 -0.05 -0.55 8.47 8.14 1mndA1 GLN 532 HA -0.04 -0.09 0.29 -0.75 4.36 3.77 1mndA1 GLN 532 HB2 -0.06 0.09 0.09 -0.04 2.15 2.23 1mndA1 GLN 532 HB3 -0.05 0.15 0.00 -0.04 2.02 2.09 1mndA1 GLN 532 HG2 -0.09 -0.07 -0.10 -0.04 2.40 2.10 1mndA1 GLN 532 HG3 -0.12 -0.07 -0.09 -0.04 2.39 2.07 1mndA1 GLN 532 HE21 -0.18 0.01 0.04 -0.04 6.97 6.80 1mndA1 GLN 532 HE22 -0.16 -0.15 0.06 -0.04 7.69 7.39 1mndA1 SER 533 H -0.01 0.44 -0.39 -0.55 8.46 7.95 1mndA1 SER 533 HA -0.01 -0.18 0.31 -0.75 4.49 3.86 1mndA1 SER 533 HB2 -0.02 0.13 0.07 -0.04 3.95 4.09 1mndA1 SER 533 HB3 -0.01 -0.13 0.02 -0.04 3.93 3.76 1mndA1 VAL 534 H 0.06 0.87 -0.04 -0.55 8.24 8.58 1mndA1 VAL 534 HA 0.27 0.07 0.36 -0.75 4.13 4.08 1mndA1 VAL 534 HB 0.01 -0.10 0.15 -0.04 2.12 2.14 1mndA1 VAL 534 HG13 -0.10 0.02 -0.01 -0.04 0.97 0.83 1mndA1 VAL 534 HG23 -0.00 -0.02 0.12 -0.04 0.95 1.01 1mndA1 PHE 535 H 0.44 0.30 -0.07 -0.55 8.34 8.46 1mndA1 PHE 535 HA 0.02 0.27 0.92 -0.75 4.62 5.07 1mndA1 PHE 535 HB2 0.00 -0.18 0.07 -0.04 3.15 3.01 1mndA1 PHE 535 HB3 0.01 0.12 -0.00 -0.04 3.06 3.14 1mndA1 PHE 535 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.21 1mndA1 PHE 535 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.24 1mndA1 PHE 535 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 1mndA1 PRO 536 HA -0.07 0.18 0.68 -0.51 4.44 4.72 1mndA1 PRO 536 HB2 0.01 -0.00 0.12 -0.04 2.28 2.37 1mndA1 PRO 536 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.08 1mndA1 PRO 536 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 1mndA1 PRO 536 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 1mndA1 PRO 536 HD2 0.12 0.10 0.21 -0.04 3.68 4.07 1mndA1 PRO 536 HD3 0.10 0.36 -0.01 -0.04 3.65 4.05 1mndA1 ASN 537 H 0.01 -0.00 -0.66 -0.55 8.53 7.33 1mndA1 ASN 537 HA -0.02 0.07 0.58 -0.75 4.76 4.64 1mndA1 ASN 537 HB2 0.32 -0.01 0.05 -0.04 2.88 3.19 1mndA1 ASN 537 HB3 -0.05 0.04 -0.10 -0.04 2.79 2.63 1mndA1 ASN 537 HD21 0.08 -0.01 0.03 -0.04 7.03 7.09 1mndA1 ASN 537 HD22 0.08 0.01 0.06 -0.04 7.74 7.85 1mndA1 ALA 538 H -0.45 0.41 -0.19 -0.55 8.40 7.62 1mndA1 ALA 538 HA -0.35 0.04 0.65 -0.75 4.34 3.93 1mndA1 ALA 538 HB3 -0.46 0.02 0.15 -0.04 1.41 1.08 1mndA1 THR 539 H -0.16 0.25 0.17 -0.55 8.28 7.99 1mndA1 THR 539 HA -0.08 0.17 0.70 -0.75 4.39 4.43 1mndA1 THR 539 HB -0.06 -0.14 0.06 -0.04 4.32 4.14 1mndA1 THR 539 HG23 -0.07 0.08 -0.40 -0.04 1.22 0.78 1mndA1 ASP 540 H -0.05 0.22 0.14 -0.55 8.40 8.15 1mndA1 ASP 540 HA -0.06 0.13 0.52 -0.75 4.63 4.46 1mndA1 ASP 540 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 1mndA1 ASP 540 HB3 -0.07 0.13 0.06 -0.04 2.70 2.78 1mndA1 ASN 541 H -0.06 0.10 -0.21 -0.55 8.53 7.82 1mndA1 ASN 541 HA -0.06 0.04 -0.14 -0.75 4.76 3.84 1mndA1 ASN 541 HB2 -0.04 -0.02 0.06 -0.04 2.88 2.83 1mndA1 ASN 541 HB3 -0.04 0.10 0.01 -0.04 2.79 2.81 1mndA1 ASN 541 HD21 -0.02 0.07 -0.01 -0.04 7.03 7.03 1mndA1 ASN 541 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.68 1mndA1 THR 542 H -0.08 -0.04 -0.20 -0.55 8.28 7.42 1mndA1 THR 542 HA -0.07 0.07 0.18 -0.75 4.39 3.81 1mndA1 THR 542 HB -0.12 0.08 0.16 -0.04 4.32 4.39 1mndA1 THR 542 HG23 -0.09 0.03 0.06 -0.04 1.22 1.18 1mndA1 LEU 543 H -0.10 0.46 -0.59 -0.55 8.37 7.61 1mndA1 LEU 543 HA -0.11 -0.00 -0.03 -0.75 4.35 3.45 1mndA1 LEU 543 HB2 -0.08 -0.03 0.02 -0.04 1.64 1.51 1mndA1 LEU 543 HB3 -0.10 0.05 0.24 -0.04 1.64 1.79 1mndA1 LEU 543 HG -0.12 -0.05 -0.24 -0.04 1.64 1.19 1mndA1 LEU 543 HD13 -0.09 0.00 -0.16 -0.04 0.93 0.64 1mndA1 LEU 543 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.79 1mndA1 ILE 544 H -0.13 0.47 0.10 -0.55 8.25 8.14 1mndA1 ILE 544 HA -0.28 -0.01 0.41 -0.75 4.18 3.54 1mndA1 ILE 544 HB -0.14 -0.08 0.12 -0.04 1.89 1.74 1mndA1 ILE 544 HG12 -0.10 -0.16 0.01 -0.04 1.49 1.19 1mndA1 ILE 544 HG13 -0.10 0.20 0.11 -0.04 1.21 1.39 1mndA1 ILE 544 HG23 -0.05 0.09 0.10 -0.04 0.93 1.03 1mndA1 ILE 544 HD13 -0.57 -0.00 0.04 -0.04 0.88 0.31 1mndA1 THR 545 H -0.09 0.46 -0.22 -0.55 8.28 7.88 1mndA1 THR 545 HA 0.02 -0.05 0.06 -0.75 4.39 3.67 1mndA1 THR 545 HB -0.05 0.19 0.07 -0.04 4.32 4.48 1mndA1 THR 545 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 1mndA1 LYS 546 H -0.13 0.48 -0.16 -0.55 8.42 8.05 1mndA1 LYS 546 HA -0.17 -0.00 0.38 -0.75 4.32 3.76 1mndA1 LYS 546 HB2 -0.16 0.07 0.17 -0.04 1.87 1.91 1mndA1 LYS 546 HB3 -0.23 -0.03 0.10 -0.04 1.79 1.59 1mndA1 LYS 546 HG2 -0.28 -0.05 0.02 -0.04 1.46 1.11 1mndA1 LYS 546 HG3 -0.41 0.00 0.05 -0.04 1.46 1.07 1mndA1 LYS 546 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.55 1mndA1 LYS 546 HD3 -0.12 -0.00 -0.00 -0.04 1.68 1.51 1mndA1 LYS 546 HE2 -0.10 -0.01 0.06 -0.04 2.99 2.89 1mndA1 LYS 546 HE3 -0.07 0.02 0.02 -0.04 2.99 2.91 1mndA1 LEU 547 H -0.20 0.47 0.03 -0.55 8.37 8.12 1mndA1 LEU 547 HA -0.21 0.01 0.29 -0.75 4.35 3.68 1mndA1 LEU 547 HB2 -0.28 0.16 0.29 -0.04 1.64 1.77 1mndA1 LEU 547 HB3 -0.07 -0.09 0.06 -0.04 1.64 1.51 1mndA1 LEU 547 HG -0.20 0.13 0.05 -0.04 1.64 1.57 1mndA1 LEU 547 HD13 -0.57 -0.04 -0.06 -0.04 0.93 0.22 1mndA1 LEU 547 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1mndA1 HIS 548 H -0.13 0.73 -0.08 -0.55 8.41 8.38 1mndA1 HIS 548 HA 0.24 -0.11 -0.02 -0.75 4.63 3.98 1mndA1 HIS 548 HB2 0.05 0.03 -0.00 -0.04 3.26 3.30 1mndA1 HIS 548 HB3 0.11 -0.02 0.04 -0.04 3.20 3.29 1mndA1 HIS 548 HD2 0.04 -0.01 -0.04 -0.04 6.97 6.91 1mndA1 HIS 548 HE1 0.13 0.10 0.25 -0.04 7.75 8.19 1mndA1 SER 549 H 0.01 0.92 -0.23 -0.55 8.46 8.61 1mndA1 SER 549 HA 0.03 -0.04 0.43 -0.75 4.49 4.16 1mndA1 SER 549 HB2 0.02 -0.09 0.11 -0.04 3.95 3.95 1mndA1 SER 549 HB3 0.02 0.08 0.17 -0.04 3.93 4.16 1mndA1 HIS 550 H -0.15 0.64 -0.08 -0.55 8.41 8.27 1mndA1 HIS 550 HA -0.38 0.07 0.53 -0.75 4.63 4.09 1mndA1 HIS 550 HB2 -0.90 0.06 0.10 -0.04 3.26 2.48 1mndA1 HIS 550 HB3 -1.74 -0.05 -0.07 -0.04 3.20 1.30 1mndA1 HIS 550 HD2 -0.21 -0.05 -0.24 -0.04 6.97 6.43 1mndA1 HIS 550 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.57 1mndA1 PHE 551 H -0.23 0.29 -0.03 -0.55 8.34 7.82 1mndA1 PHE 551 HA -0.10 0.25 1.02 -0.75 4.62 5.05 1mndA1 PHE 551 HB2 -1.76 -0.03 -0.09 -0.04 3.15 1.22 1mndA1 PHE 551 HB3 -0.29 -0.13 0.09 -0.04 3.06 2.69 1mndA1 PHE 551 HD2 -0.62 -0.03 -0.10 -0.04 7.28 6.49 1mndA1 PHE 551 HE2 -0.13 0.06 -0.10 -0.04 7.38 7.17 1mndA1 PHE 551 HZ -0.03 -0.10 -0.31 -0.04 7.32 6.84 1mndA1 SER 552 H 0.12 0.48 0.06 -0.55 8.46 8.58 1mndA1 SER 552 HA 0.31 -0.10 0.39 -0.75 4.49 4.34 1mndA1 SER 552 HB2 0.20 -0.05 0.18 -0.04 3.95 4.23 1mndA1 SER 552 HB3 0.10 0.16 0.22 -0.04 3.93 4.37 1mndA1 LYS 553 H 0.18 0.20 0.31 -0.55 8.42 8.55 1mndA1 LYS 553 HA 0.09 0.03 0.29 -0.75 4.32 3.98 1mndA1 LYS 553 HB2 0.06 0.02 -0.22 -0.04 1.87 1.68 1mndA1 LYS 553 HB3 0.05 0.04 0.19 -0.04 1.79 2.03 1mndA1 LYS 553 HG2 0.04 0.00 0.08 -0.04 1.46 1.54 1mndA1 LYS 553 HG3 0.06 -0.01 0.08 -0.04 1.46 1.54 1mndA1 LYS 553 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1mndA1 LYS 553 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1mndA1 LYS 553 HE2 0.04 0.03 -0.11 -0.04 2.99 2.91 1mndA1 LYS 553 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1mndA1 LYS 554 H 0.14 0.37 -0.57 -0.55 8.42 7.81 1mndA1 LYS 554 HA 0.06 0.11 0.59 -0.75 4.32 4.32 1mndA1 LYS 554 HB2 0.07 -0.15 -0.52 -0.04 1.87 1.23 1mndA1 LYS 554 HB3 0.12 0.00 0.00 -0.04 1.79 1.87 1mndA1 LYS 554 HG2 -0.04 0.14 -0.05 -0.04 1.46 1.47 1mndA1 LYS 554 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.35 1mndA1 LYS 554 HD2 -0.02 -0.08 -0.08 -0.04 1.69 1.48 1mndA1 LYS 554 HD3 0.02 0.06 -0.29 -0.04 1.68 1.42 1mndA1 LYS 554 HE2 -0.12 0.09 -0.11 -0.04 2.99 2.81 1mndA1 LYS 554 HE3 -0.05 -0.08 -0.03 -0.04 2.99 2.79 1mndA1 ASN 555 H 0.21 0.54 0.26 -0.55 8.53 8.99 1mndA1 ASN 555 HA 0.11 0.15 0.81 -0.75 4.76 5.07 1mndA1 ASN 555 HB2 0.23 0.08 0.22 -0.04 2.88 3.37 1mndA1 ASN 555 HB3 0.15 -0.23 0.02 -0.04 2.79 2.69 1mndA1 ASN 555 HD21 0.17 0.06 -0.04 -0.04 7.03 7.18 1mndA1 ASN 555 HD22 0.21 0.00 -0.16 -0.04 7.74 7.75 1mndA1 ALA 556 H 0.08 0.24 0.18 -0.55 8.40 8.35 1mndA1 ALA 556 HA 0.07 0.12 0.40 -0.75 4.34 4.18 1mndA1 ALA 556 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1mndA1 LYS 557 H 0.09 -0.02 -0.41 -0.55 8.42 7.53 1mndA1 LYS 557 HA 0.06 0.18 0.61 -0.75 4.32 4.42 1mndA1 LYS 557 HB2 0.05 -0.03 -0.04 -0.04 1.87 1.82 1mndA1 LYS 557 HB3 0.05 0.00 -0.01 -0.04 1.79 1.80 1mndA1 LYS 557 HG2 0.05 -0.09 -0.20 -0.04 1.46 1.18 1mndA1 LYS 557 HG3 0.06 0.01 -0.08 -0.04 1.46 1.41 1mndA1 LYS 557 HD2 0.05 0.11 0.03 -0.04 1.69 1.84 1mndA1 LYS 557 HD3 0.05 0.00 -0.40 -0.04 1.68 1.29 1mndA1 LYS 557 HE2 0.05 0.04 -0.09 -0.04 2.99 2.96 1mndA1 LYS 557 HE3 0.05 -0.03 -0.11 -0.04 2.99 2.86 1mndA1 TYR 558 H 0.19 0.54 -0.32 -0.55 8.29 8.15 1mndA1 TYR 558 HA 0.08 0.29 1.04 -0.75 4.56 5.22 1mndA1 TYR 558 HB2 -0.08 -0.03 -0.13 -0.04 3.06 2.79 1mndA1 TYR 558 HB3 0.13 0.03 0.10 -0.04 2.98 3.20 1mndA1 TYR 558 HD2 0.13 0.02 -0.31 -0.04 7.15 6.95 1mndA1 TYR 558 HE2 0.21 -0.04 -0.17 -0.04 6.85 6.82 1mndA1 GLU 559 H -0.38 0.44 0.25 -0.55 8.60 8.37 1mndA1 GLU 559 HA 0.02 0.16 0.93 -0.75 4.29 4.65 1mndA1 GLU 559 HB2 -0.02 0.09 -0.11 -0.04 2.09 2.01 1mndA1 GLU 559 HB3 -0.09 -0.05 0.03 -0.04 1.99 1.84 1mndA1 GLU 559 HG2 -0.07 -0.12 -0.56 -0.04 2.34 1.55 1mndA1 GLU 559 HG3 -0.03 0.12 -0.16 -0.04 2.34 2.23 1mndA1 GLU 560 H 0.02 0.16 0.09 -0.55 8.60 8.33 1mndA1 GLU 560 HA -0.08 0.10 0.58 -0.75 4.29 4.15 1mndA1 GLU 560 HB2 0.00 -0.04 0.09 -0.04 2.09 2.11 1mndA1 GLU 560 HB3 -0.07 -0.01 0.07 -0.04 1.99 1.94 1mndA1 GLU 560 HG2 -0.33 0.13 -0.21 -0.04 2.34 1.89 1mndA1 GLU 560 HG3 -1.51 0.01 0.05 -0.04 2.34 0.85 1mndA1 PRO 561 HA -0.03 -0.08 0.26 -0.51 4.44 4.08 1mndA1 PRO 561 HB2 -0.03 -0.08 -0.06 -0.04 2.28 2.07 1mndA1 PRO 561 HB3 -0.03 -0.02 -0.08 -0.04 2.02 1.85 1mndA1 PRO 561 HG2 0.10 -0.08 0.18 -0.04 2.03 2.19 1mndA1 PRO 561 HG3 0.06 -0.07 -0.17 -0.04 2.03 1.80 1mndA1 PRO 561 HD2 -0.01 0.02 0.30 -0.04 3.68 3.95 1mndA1 PRO 561 HD3 0.20 0.03 0.46 -0.04 3.65 4.30 1mndA1 ARG 562 H -0.00 0.08 0.13 -0.55 8.46 8.12 1mndA1 ARG 562 HA 0.03 0.09 0.34 -0.75 4.34 4.05 1mndA1 ARG 562 HB2 0.04 -0.07 0.07 -0.04 1.90 1.90 1mndA1 ARG 562 HB3 0.05 0.02 -0.05 -0.04 1.80 1.78 1mndA1 ARG 562 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 1mndA1 ARG 562 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 1mndA1 ARG 562 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1mndA1 ARG 562 HD3 0.02 0.01 0.09 -0.04 3.22 3.31 1mndA1 PHE 563 H 0.08 0.01 -0.58 -0.55 8.34 7.30 1mndA1 PHE 563 HA -0.02 0.10 0.35 -0.75 4.62 4.29 1mndA1 PHE 563 HB2 -0.02 0.11 -0.21 -0.04 3.15 2.99 1mndA1 PHE 563 HB3 -0.01 -0.05 0.08 -0.04 3.06 3.03 1mndA1 PHE 563 HD2 -0.01 0.08 0.03 -0.04 7.28 7.34 1mndA1 PHE 563 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 1mndA1 PHE 563 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1mndA1 SER 564 H -0.27 0.44 -0.07 -0.55 8.46 8.01 1mndA1 SER 564 HA -0.20 0.03 0.42 -0.75 4.49 3.99 1mndA1 SER 564 HB2 -0.05 0.12 0.02 -0.04 3.95 3.99 1mndA1 SER 564 HB3 -0.05 -0.02 -0.19 -0.04 3.93 3.62 1mndA1 LYS 565 H -0.19 0.12 0.07 -0.55 8.42 7.87 1mndA1 LYS 565 HA -0.12 0.20 0.60 -0.75 4.32 4.25 1mndA1 LYS 565 HB2 -0.12 -0.01 0.16 -0.04 1.87 1.85 1mndA1 LYS 565 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.66 1mndA1 LYS 565 HG2 -0.08 0.00 0.03 -0.04 1.46 1.37 1mndA1 LYS 565 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 1mndA1 LYS 565 HD2 -0.06 0.02 0.02 -0.04 1.69 1.64 1mndA1 LYS 565 HD3 -0.13 0.08 0.03 -0.04 1.68 1.62 1mndA1 LYS 565 HE2 -0.31 -0.06 -0.06 -0.04 2.99 2.52 1mndA1 LYS 565 HE3 -0.10 -0.00 -0.01 -0.04 2.99 2.84 1mndA1 THR 566 H -0.06 0.07 -0.12 -0.55 8.28 7.63 1mndA1 THR 566 HA -0.03 0.20 0.76 -0.75 4.39 4.56 1mndA1 THR 566 HB -0.07 -0.13 0.11 -0.04 4.32 4.19 1mndA1 THR 566 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.05 1mndA1 GLU 567 H 0.07 0.41 -0.04 -0.55 8.60 8.49 1mndA1 GLU 567 HA -0.07 0.24 0.81 -0.75 4.29 4.52 1mndA1 GLU 567 HB2 -0.05 -0.12 -0.48 -0.04 2.09 1.39 1mndA1 GLU 567 HB3 -0.03 -0.02 -0.08 -0.04 1.99 1.82 1mndA1 GLU 567 HG2 -0.13 -0.01 -0.13 -0.04 2.34 2.03 1mndA1 GLU 567 HG3 -0.12 0.10 -0.10 -0.04 2.34 2.18 1mndA1 PHE 568 H -0.33 0.46 0.36 -0.55 8.34 8.27 1mndA1 PHE 568 HA 0.02 0.32 0.92 -0.75 4.62 5.12 1mndA1 PHE 568 HB2 -0.34 0.04 0.17 -0.04 3.15 2.99 1mndA1 PHE 568 HB3 0.04 -0.00 0.11 -0.04 3.06 3.16 1mndA1 PHE 568 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.10 1mndA1 PHE 568 HE2 -0.34 -0.01 -0.16 -0.04 7.38 6.82 1mndA1 PHE 568 HZ 0.57 -0.00 -0.11 -0.04 7.32 7.74 1mndA1 GLY 569 H -0.20 0.62 0.31 -0.55 8.43 8.61 1mndA1 GLY 569 HA2 -0.25 0.29 1.15 -0.51 4.01 4.68 1mndA1 GLY 569 HA3 -0.15 -0.01 0.35 -0.51 4.01 3.69 1mndA1 VAL 570 H -0.08 0.85 0.33 -0.55 8.24 8.80 1mndA1 VAL 570 HA 0.02 0.36 1.28 -0.75 4.13 5.04 1mndA1 VAL 570 HB 0.17 -0.05 0.02 -0.04 2.12 2.22 1mndA1 VAL 570 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.81 1mndA1 VAL 570 HG23 0.40 0.00 -0.23 -0.04 0.95 1.09 1mndA1 THR 571 H -0.03 0.54 0.14 -0.55 8.28 8.38 1mndA1 THR 571 HA -0.02 -0.14 0.28 -0.75 4.39 3.75 1mndA1 THR 571 HB 0.02 0.04 0.24 -0.04 4.32 4.57 1mndA1 THR 571 HG23 0.03 0.01 -0.06 -0.04 1.22 1.17 1mndA1 HIS 572 H 0.09 0.15 -0.32 -0.55 8.41 7.78 1mndA1 HIS 572 HA 0.15 0.16 0.38 -0.75 4.63 4.57 1mndA1 HIS 572 HB2 0.22 0.34 -0.15 -0.04 3.26 3.63 1mndA1 HIS 572 HB3 0.09 -0.31 0.12 -0.04 3.20 3.07 1mndA1 HIS 572 HD2 0.47 0.08 -0.07 -0.04 6.97 7.41 1mndA1 HIS 572 HE1 0.22 0.02 -0.18 -0.04 7.75 7.77 1mndA1 TYR 573 H 0.20 0.14 0.11 -0.55 8.29 8.20 1mndA1 TYR 573 HA -0.04 0.21 0.79 -0.75 4.56 4.78 1mndA1 TYR 573 HB2 -0.05 -0.00 0.15 -0.04 3.06 3.12 1mndA1 TYR 573 HB3 -0.16 0.02 0.05 -0.04 2.98 2.85 1mndA1 TYR 573 HD2 -0.08 0.06 0.12 -0.04 7.15 7.21 1mndA1 TYR 573 HE2 -0.07 0.02 -0.02 -0.04 6.85 6.74 1mndA1 ALA 574 H -0.39 0.06 -0.06 -0.55 8.40 7.47 1mndA1 ALA 574 HA -0.37 0.14 0.54 -0.75 4.34 3.89 1mndA1 ALA 574 HB3 -1.38 -0.00 0.06 -0.04 1.41 0.05 1mndA1 GLY 575 H -0.10 0.07 -1.79 -0.55 8.43 6.07 1mndA1 GLY 575 HA2 0.01 0.14 0.13 -0.51 4.01 3.78 1mndA1 GLY 575 HA3 -0.01 0.07 -0.07 -0.51 4.01 3.48 1mndA1 GLN 576 H 0.03 0.11 0.06 -0.55 8.47 8.12 1mndA1 GLN 576 HA 0.01 0.01 0.18 -0.75 4.36 3.80 1mndA1 GLN 576 HB2 -0.01 0.03 0.01 -0.04 2.15 2.14 1mndA1 GLN 576 HB3 -0.02 0.02 -0.05 -0.04 2.02 1.92 1mndA1 GLN 576 HG2 -0.01 0.07 -0.01 -0.04 2.40 2.41 1mndA1 GLN 576 HG3 0.01 -0.04 0.08 -0.04 2.39 2.40 1mndA1 GLN 576 HE21 -0.03 0.06 -0.03 -0.04 6.97 6.93 1mndA1 GLN 576 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 1mndA1 VAL 577 H -0.07 0.22 0.01 -0.55 8.24 7.85 1mndA1 VAL 577 HA -0.16 0.13 0.74 -0.75 4.13 4.09 1mndA1 VAL 577 HB 0.05 -0.00 0.07 -0.04 2.12 2.20 1mndA1 VAL 577 HG13 -0.58 -0.01 -0.05 -0.04 0.97 0.29 1mndA1 VAL 577 HG23 0.23 0.03 -0.18 -0.04 0.95 0.98 1mndA1 MET 578 H -0.38 0.25 0.14 -0.55 8.47 7.93 1mndA1 MET 578 HA -0.40 0.28 1.15 -0.75 4.52 4.79 1mndA1 MET 578 HB2 -0.19 0.00 0.15 -0.04 2.15 2.07 1mndA1 MET 578 HB3 -0.20 0.02 -0.01 -0.04 2.03 1.80 1mndA1 MET 578 HG2 -0.15 -0.06 -0.19 -0.04 2.63 2.19 1mndA1 MET 578 HG3 -0.11 -0.00 -0.08 -0.04 2.56 2.33 1mndA1 MET 578 HE3 -0.11 0.00 -0.14 -0.04 2.10 1.81 1mndA1 TYR 579 H -0.66 0.73 0.40 -0.55 8.29 8.21 1mndA1 TYR 579 HA -0.10 0.19 0.98 -0.75 4.56 4.87 1mndA1 TYR 579 HB2 -0.83 -0.04 -0.02 -0.04 3.06 2.13 1mndA1 TYR 579 HB3 0.24 0.03 -0.04 -0.04 2.98 3.16 1mndA1 TYR 579 HD2 -0.22 0.01 -0.13 -0.04 7.15 6.76 1mndA1 TYR 579 HE2 0.03 -0.00 -0.20 -0.04 6.85 6.64 1mndA1 GLU 580 H 0.10 0.53 0.29 -0.55 8.60 8.97 1mndA1 GLU 580 HA -0.13 0.17 0.91 -0.75 4.29 4.49 1mndA1 GLU 580 HB2 0.03 0.06 0.25 -0.04 2.09 2.38 1mndA1 GLU 580 HB3 -0.04 -0.04 0.15 -0.04 1.99 2.02 1mndA1 GLU 580 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.34 1mndA1 GLU 580 HG3 -0.08 0.08 -0.13 -0.04 2.34 2.17 1mndA1 ILE 581 H -0.21 0.26 0.01 -0.55 8.25 7.75 1mndA1 ILE 581 HA -1.20 0.14 0.23 -0.75 4.18 2.60 1mndA1 ILE 581 HB -0.26 0.04 -0.02 -0.04 1.89 1.61 1mndA1 ILE 581 HG12 -0.27 0.01 -0.04 -0.04 1.49 1.15 1mndA1 ILE 581 HG13 -0.48 -0.07 0.04 -0.04 1.21 0.66 1mndA1 ILE 581 HG23 -0.15 -0.04 -0.14 -0.04 0.93 0.56 1mndA1 ILE 581 HD13 -0.74 0.03 -0.14 -0.04 0.88 -0.02 1mndA1 GLN 582 H -0.11 0.10 -0.23 -0.55 8.47 7.69 1mndA1 GLN 582 HA -0.04 -0.07 0.50 -0.75 4.36 4.00 1mndA1 GLN 582 HB2 -0.04 0.02 0.11 -0.04 2.15 2.20 1mndA1 GLN 582 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 1mndA1 GLN 582 HG2 -0.00 0.03 -0.15 -0.04 2.40 2.24 1mndA1 GLN 582 HG3 -0.02 -0.07 0.09 -0.04 2.39 2.35 1mndA1 GLN 582 HE21 -0.04 0.05 -0.01 -0.04 6.97 6.93 1mndA1 GLN 582 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.60 1mndA1 ASP 583 H 0.02 0.05 0.26 -0.55 8.40 8.18 1mndA1 ASP 583 HA 0.05 -0.05 0.39 -0.75 4.63 4.27 1mndA1 ASP 583 HB2 0.14 0.18 -0.10 -0.04 2.71 2.89 1mndA1 ASP 583 HB3 0.07 -0.02 0.14 -0.04 2.70 2.84 1mndA1 TRP 584 H 0.22 0.41 -0.17 -0.55 7.97 7.88 1mndA1 TRP 584 HA -0.13 0.06 0.41 -0.75 4.62 4.21 1mndA1 TRP 584 HB2 -0.07 0.04 0.10 -0.04 3.23 3.26 1mndA1 TRP 584 HB3 -0.23 0.05 -0.00 -0.04 3.23 3.00 1mndA1 TRP 584 HD1 0.05 0.11 -0.15 -0.04 7.22 7.18 1mndA1 TRP 584 HE1 0.22 -0.18 -0.31 -0.04 10.20 9.89 1mndA1 TRP 584 HE3 -0.07 0.04 -0.07 -0.04 7.59 7.45 1mndA1 TRP 584 HZ2 0.26 0.08 -0.26 -0.04 7.44 7.48 1mndA1 TRP 584 HZ3 0.16 0.04 -0.11 -0.04 7.13 7.19 1mndA1 TRP 584 HH2 0.49 0.03 -0.10 -0.04 7.19 7.57 1mndA1 LEU 585 H 0.07 -0.01 -0.28 -0.55 8.37 7.61 1mndA1 LEU 585 HA -0.04 0.22 0.43 -0.75 4.35 4.21 1mndA1 LEU 585 HB2 0.00 -0.17 0.07 -0.04 1.64 1.50 1mndA1 LEU 585 HB3 -0.01 0.14 -0.08 -0.04 1.64 1.65 1mndA1 LEU 585 HG -0.03 0.20 -0.17 -0.04 1.64 1.60 1mndA1 LEU 585 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1mndA1 LEU 585 HD23 -0.06 -0.01 -0.27 -0.04 0.89 0.51 1mndA1 GLU 586 H 0.02 0.04 -0.02 -0.55 8.60 8.09 1mndA1 GLU 586 HA 0.02 0.10 0.34 -0.75 4.29 4.00 1mndA1 GLU 586 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1mndA1 GLU 586 HB3 0.03 0.09 0.06 -0.04 1.99 2.12 1mndA1 GLU 586 HG2 0.01 -0.11 0.09 -0.04 2.34 2.29 1mndA1 GLU 586 HG3 0.02 0.02 0.06 -0.04 2.34 2.39 1mndA1 LYS 587 H -0.00 0.11 -0.93 -0.55 8.42 7.05 1mndA1 LYS 587 HA 0.03 0.08 0.55 -0.75 4.32 4.23 1mndA1 LYS 587 HB2 -0.08 0.09 0.16 -0.04 1.87 2.00 1mndA1 LYS 587 HB3 -0.01 -0.09 -0.02 -0.04 1.79 1.63 1mndA1 LYS 587 HG2 0.07 0.00 0.02 -0.04 1.46 1.51 1mndA1 LYS 587 HG3 0.10 0.19 0.04 -0.04 1.46 1.75 1mndA1 LYS 587 HD2 0.12 -0.10 0.05 -0.04 1.69 1.72 1mndA1 LYS 587 HD3 0.13 -0.05 0.04 -0.04 1.68 1.76 1mndA1 LYS 587 HE2 0.21 0.13 -0.04 -0.04 2.99 3.25 1mndA1 LYS 587 HE3 0.19 -0.23 0.06 -0.04 2.99 2.97 1mndA1 ASN 588 H -0.15 0.38 0.01 -0.55 8.53 8.22 1mndA1 ASN 588 HA -0.08 -0.10 0.49 -0.75 4.76 4.31 1mndA1 ASN 588 HB2 -0.43 0.18 0.24 -0.04 2.88 2.83 1mndA1 ASN 588 HB3 -0.13 0.08 0.15 -0.04 2.79 2.86 1mndA1 ASN 588 HD21 -0.05 -0.04 -0.13 -0.04 7.03 6.77 1mndA1 ASN 588 HD22 -0.07 0.15 -0.14 -0.04 7.74 7.63 1mndA1 LYS 589 H -0.01 0.54 -0.08 -0.55 8.42 8.31 1mndA1 LYS 589 HA 0.04 0.14 0.63 -0.75 4.32 4.37 1mndA1 LYS 589 HB2 0.06 0.03 -0.05 -0.04 1.87 1.86 1mndA1 LYS 589 HB3 0.03 0.02 -0.04 -0.04 1.79 1.76 1mndA1 LYS 589 HG2 0.01 0.06 -0.17 -0.04 1.46 1.32 1mndA1 LYS 589 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 1mndA1 LYS 589 HD2 0.02 -0.18 -0.15 -0.04 1.69 1.34 1mndA1 LYS 589 HD3 0.04 0.01 -0.08 -0.04 1.68 1.61 1mndA1 LYS 589 HE2 0.05 0.14 -0.06 -0.04 2.99 3.07 1mndA1 LYS 589 HE3 0.01 -0.13 -0.14 -0.04 2.99 2.70 1mndA1 ASP 590 H 0.03 0.21 -0.12 -0.55 8.40 7.98 1mndA1 ASP 590 HA 0.04 0.04 0.34 -0.75 4.63 4.29 1mndA1 ASP 590 HB2 0.05 -0.07 -0.51 -0.04 2.71 2.14 1mndA1 ASP 590 HB3 0.05 0.21 0.07 -0.04 2.70 2.99 1mndA1 PRO 591 HA 0.04 0.15 0.33 -0.51 4.44 4.45 1mndA1 PRO 591 HB2 0.04 -0.07 -0.07 -0.04 2.28 2.13 1mndA1 PRO 591 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1mndA1 PRO 591 HG2 0.03 -0.04 -0.01 -0.04 2.03 1.97 1mndA1 PRO 591 HG3 0.04 0.04 -0.03 -0.04 2.03 2.05 1mndA1 PRO 591 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 1mndA1 PRO 591 HD3 0.04 0.02 -0.16 -0.04 3.65 3.51 1mndA1 LEU 592 H 0.04 0.15 -0.04 -0.55 8.37 7.98 1mndA1 LEU 592 HA 0.06 0.02 0.45 -0.75 4.35 4.14 1mndA1 LEU 592 HB2 0.06 0.27 -0.17 -0.04 1.64 1.76 1mndA1 LEU 592 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 1mndA1 LEU 592 HG 0.11 -0.02 -0.19 -0.04 1.64 1.50 1mndA1 LEU 592 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 1mndA1 LEU 592 HD23 0.13 0.04 -0.10 -0.04 0.89 0.92 1mndA1 GLN 593 H 0.06 0.13 0.07 -0.55 8.47 8.18 1mndA1 GLN 593 HA 0.03 0.04 0.38 -0.75 4.36 4.06 1mndA1 GLN 593 HB2 0.05 0.09 0.17 -0.04 2.15 2.42 1mndA1 GLN 593 HB3 0.05 -0.16 0.04 -0.04 2.02 1.90 1mndA1 GLN 593 HG2 0.03 0.23 0.05 -0.04 2.40 2.67 1mndA1 GLN 593 HG3 0.02 -0.17 0.06 -0.04 2.39 2.27 1mndA1 GLN 593 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1mndA1 GLN 593 HE22 0.02 0.10 -0.01 -0.04 7.69 7.75 1mndA1 GLN 594 H 0.03 0.13 0.27 -0.55 8.47 8.35 1mndA1 GLN 594 HA 0.05 0.16 0.50 -0.75 4.36 4.31 1mndA1 GLN 594 HB2 0.01 -0.01 0.14 -0.04 2.15 2.24 1mndA1 GLN 594 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 1mndA1 GLN 594 HG2 0.01 -0.01 0.13 -0.04 2.40 2.48 1mndA1 GLN 594 HG3 -0.00 0.01 0.07 -0.04 2.39 2.43 1mndA1 GLN 594 HE21 0.03 0.09 0.03 -0.04 6.97 7.08 1mndA1 GLN 594 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 1mndA1 ASP 595 H 0.02 0.07 -0.22 -0.55 8.40 7.72 1mndA1 ASP 595 HA 0.00 0.11 0.41 -0.75 4.63 4.40 1mndA1 ASP 595 HB2 0.01 -0.06 0.13 -0.04 2.71 2.75 1mndA1 ASP 595 HB3 0.02 0.12 -0.13 -0.04 2.70 2.66 1mndA1 LEU 596 H 0.05 0.20 -0.68 -0.55 8.37 7.39 1mndA1 LEU 596 HA 0.06 0.05 0.29 -0.75 4.35 4.00 1mndA1 LEU 596 HB2 0.09 0.51 0.08 -0.04 1.64 2.28 1mndA1 LEU 596 HB3 0.14 0.03 -0.01 -0.04 1.64 1.76 1mndA1 LEU 596 HG 0.07 -0.04 -0.12 -0.04 1.64 1.51 1mndA1 LEU 596 HD13 0.11 -0.04 -0.09 -0.04 0.93 0.87 1mndA1 LEU 596 HD23 0.13 0.00 -0.12 -0.04 0.89 0.86 1mndA1 GLU 597 H 0.08 0.27 -0.23 -0.55 8.60 8.17 1mndA1 GLU 597 HA 0.16 0.04 0.02 -0.75 4.29 3.77 1mndA1 GLU 597 HB2 0.10 -0.02 0.17 -0.04 2.09 2.30 1mndA1 GLU 597 HB3 0.09 0.08 0.09 -0.04 1.99 2.21 1mndA1 GLU 597 HG2 0.28 0.05 0.02 -0.04 2.34 2.65 1mndA1 GLU 597 HG3 0.29 -0.01 -0.01 -0.04 2.34 2.57 1mndA1 LEU 598 H 0.02 0.66 -0.07 -0.55 8.37 8.43 1mndA1 LEU 598 HA -0.00 0.03 0.40 -0.75 4.35 4.03 1mndA1 LEU 598 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 1mndA1 LEU 598 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 1mndA1 LEU 598 HG 0.00 0.11 0.04 -0.04 1.64 1.75 1mndA1 LEU 598 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.83 1mndA1 LEU 598 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1mndA1 CYS 599 H -0.07 0.41 -0.49 -0.55 8.50 7.81 1mndA1 CYS 599 HA -0.20 -0.06 0.18 -0.75 4.58 3.74 1mndA1 CYS 599 HB2 -0.15 -0.01 0.04 -0.04 2.97 2.81 1mndA1 CYS 599 HB3 -0.20 0.30 0.15 -0.04 2.97 3.17 1mndA1 PHE 600 H -0.16 0.46 -0.46 -0.55 8.34 7.63 1mndA1 PHE 600 HA -0.39 0.23 1.04 -0.75 4.62 4.75 1mndA1 PHE 600 HB2 -1.35 0.07 -0.08 -0.04 3.15 1.75 1mndA1 PHE 600 HB3 -1.73 0.02 -0.10 -0.04 3.06 1.21 1mndA1 PHE 600 HD2 -0.48 0.04 -0.18 -0.04 7.28 6.63 1mndA1 PHE 600 HE2 -0.63 -0.04 -0.15 -0.04 7.38 6.52 1mndA1 PHE 600 HZ -0.35 -0.04 -0.15 -0.04 7.32 6.73 1mndA1 LYS 601 H -0.08 0.45 0.03 -0.55 8.42 8.27 1mndA1 LYS 601 HA 0.06 0.06 0.42 -0.75 4.32 4.10 1mndA1 LYS 601 HB2 0.02 -0.07 0.10 -0.04 1.87 1.89 1mndA1 LYS 601 HB3 0.09 0.05 -0.05 -0.04 1.79 1.85 1mndA1 LYS 601 HG2 0.06 0.16 0.12 -0.04 1.46 1.76 1mndA1 LYS 601 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 1mndA1 LYS 601 HD2 0.05 -0.10 0.01 -0.04 1.69 1.60 1mndA1 LYS 601 HD3 0.12 0.41 0.04 -0.04 1.68 2.21 1mndA1 LYS 601 HE2 0.04 -0.10 -0.06 -0.04 2.99 2.83 1mndA1 LYS 601 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.94 1mndA1 ASP 602 H -0.13 0.04 -1.38 -0.55 8.40 6.38 1mndA1 ASP 602 HA -0.05 0.11 0.60 -0.75 4.63 4.53 1mndA1 ASP 602 HB2 -0.13 0.15 -0.11 -0.04 2.71 2.58 1mndA1 ASP 602 HB3 -0.14 -0.02 0.07 -0.04 2.70 2.57 1mndA1 SER 603 H -0.05 0.26 -0.29 -0.55 8.46 7.83 1mndA1 SER 603 HA -0.06 0.57 2.12 -0.75 4.49 6.36 1mndA1 SER 603 HB2 0.02 -0.15 0.00 -0.04 3.95 3.79 1mndA1 SER 603 HB3 -0.06 0.11 -0.22 -0.04 3.93 3.72 1mndA1 SER 604 H -0.01 0.57 0.33 -0.55 8.46 8.81 1mndA1 SER 604 HA 0.00 0.04 0.27 -0.75 4.49 4.05 1mndA1 SER 604 HB2 0.02 -0.03 0.14 -0.04 3.95 4.04 1mndA1 SER 604 HB3 0.01 -0.04 0.19 -0.04 3.93 4.04 1mndA1 ASP 605 H 0.01 0.32 -1.25 -0.55 8.40 6.93 1mndA1 ASP 605 HA 0.02 0.13 1.00 -0.75 4.63 5.02 1mndA1 ASP 605 HB2 0.07 0.18 -0.22 -0.04 2.71 2.70 1mndA1 ASP 605 HB3 0.05 -0.02 0.10 -0.04 2.70 2.80 1mndA1 ASN 606 H 0.00 0.21 0.06 -0.55 8.53 8.26 1mndA1 ASN 606 HA -0.01 0.13 0.23 -0.75 4.76 4.35 1mndA1 ASN 606 HB2 0.01 0.01 0.13 -0.04 2.88 2.99 1mndA1 ASN 606 HB3 0.00 -0.02 0.01 -0.04 2.79 2.75 1mndA1 ASN 606 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1mndA1 ASN 606 HD22 0.03 -0.05 -0.01 -0.04 7.74 7.67 1mndA1 VAL 607 H -0.07 0.03 -0.23 -0.55 8.24 7.42 1mndA1 VAL 607 HA -0.41 0.11 0.43 -0.75 4.13 3.51 1mndA1 VAL 607 HB -0.20 -0.01 0.07 -0.04 2.12 1.93 1mndA1 VAL 607 HG13 -0.89 0.02 -0.02 -0.04 0.97 0.04 1mndA1 VAL 607 HG23 -0.06 -0.02 0.06 -0.04 0.95 0.89 1mndA1 VAL 608 H -0.07 0.01 -0.15 -0.55 8.24 7.48 1mndA1 VAL 608 HA -0.06 0.02 0.06 -0.75 4.13 3.40 1mndA1 VAL 608 HB 0.05 0.07 0.10 -0.04 2.12 2.30 1mndA1 VAL 608 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 1mndA1 VAL 608 HG23 0.13 0.00 0.06 -0.04 0.95 1.10 1mndA1 THR 609 H -0.01 0.94 -0.11 -0.55 8.28 8.55 1mndA1 THR 609 HA 0.08 0.08 0.29 -0.75 4.39 4.09 1mndA1 THR 609 HB -0.00 0.00 -0.06 -0.04 4.32 4.22 1mndA1 THR 609 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1mndA1 LYS 610 H -0.09 0.52 -0.20 -0.55 8.42 8.10 1mndA1 LYS 610 HA -0.03 -0.04 0.54 -0.75 4.32 4.04 1mndA1 LYS 610 HB2 -0.14 0.31 0.33 -0.04 1.87 2.33 1mndA1 LYS 610 HB3 -0.41 0.02 0.20 -0.04 1.79 1.56 1mndA1 LYS 610 HG2 0.10 -0.05 0.01 -0.04 1.46 1.48 1mndA1 LYS 610 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 1mndA1 LYS 610 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 1mndA1 LYS 610 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 1mndA1 LYS 610 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.05 1mndA1 LYS 610 HE3 0.12 -0.02 -0.00 -0.04 2.99 3.05 1mndA1 LEU 611 H -0.22 0.48 -0.14 -0.55 8.37 7.93 1mndA1 LEU 611 HA -0.25 -0.02 0.23 -0.75 4.35 3.55 1mndA1 LEU 611 HB2 -0.06 0.26 0.01 -0.04 1.64 1.81 1mndA1 LEU 611 HB3 -0.56 -0.00 -0.13 -0.04 1.64 0.91 1mndA1 LEU 611 HG -0.29 0.09 -0.21 -0.04 1.64 1.18 1mndA1 LEU 611 HD13 -0.62 -0.01 -0.13 -0.04 0.93 0.13 1mndA1 LEU 611 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.60 1mndA1 PHE 612 H 0.12 0.21 -0.81 -0.55 8.34 7.31 1mndA1 PHE 612 HA -0.04 0.23 0.98 -0.75 4.62 5.04 1mndA1 PHE 612 HB2 -0.01 0.05 -0.15 -0.04 3.15 2.99 1mndA1 PHE 612 HB3 0.00 -0.07 0.01 -0.04 3.06 2.97 1mndA1 PHE 612 HD2 -0.06 0.20 -0.08 -0.04 7.28 7.30 1mndA1 PHE 612 HE2 -0.22 -0.06 -0.12 -0.04 7.38 6.94 1mndA1 PHE 612 HZ -0.37 -0.04 -0.16 -0.04 7.32 6.71 1mndA1 ASN 613 H 0.04 0.46 0.08 -0.55 8.53 8.56 1mndA1 ASN 613 HA 0.02 0.00 0.51 -0.75 4.76 4.54 1mndA1 ASN 613 HB2 0.02 -0.10 0.17 -0.04 2.88 2.93 1mndA1 ASN 613 HB3 0.04 0.11 0.21 -0.04 2.79 3.12 1mndA1 ASN 613 HD21 0.03 0.09 0.05 -0.04 7.03 7.16 1mndA1 ASN 613 HD22 0.04 -0.03 0.00 -0.04 7.74 7.71 1mndA1 ASP 614 H -0.03 0.47 -0.04 -0.55 8.40 8.25 1mndA1 ASP 614 HA 0.01 0.19 0.88 -0.75 4.63 4.95 1mndA1 ASP 614 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 1mndA1 ASP 614 HB3 -0.02 0.05 0.17 -0.04 2.70 2.86 1mndA1 PRO 615 HA -0.00 0.12 0.20 -0.51 4.44 4.25 1mndA1 PRO 615 HB2 -0.00 0.03 -0.08 -0.04 2.28 2.19 1mndA1 PRO 615 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1mndA1 PRO 615 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1mndA1 PRO 615 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 1mndA1 PRO 615 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 1mndA1 PRO 615 HD3 0.01 0.54 0.20 -0.04 3.65 4.35 1mndA1 ASN 616 H -0.01 0.09 -0.32 -0.55 8.53 7.75 1mndA1 ASN 616 HA -0.01 0.27 0.82 -0.75 4.76 5.09 1mndA1 ASN 616 HB2 -0.01 0.04 0.03 -0.04 2.88 2.90 1mndA1 ASN 616 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 1mndA1 ASN 616 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 1mndA1 ASN 616 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 1mndA1 ILE 617 H -0.02 -0.09 -0.40 -0.55 8.25 7.19 1mndA1 ILE 617 HA -0.04 0.11 0.73 -0.75 4.18 4.23 1mndA1 ALA 618 H -0.05 2.47 0.47 -0.55 8.40 10.75 1mndA1 ALA 618 HA -0.19 0.27 0.83 -0.75 4.34 4.50 1mndA1 ALA 618 HB3 -0.05 -0.07 -0.34 -0.04 1.41 0.90 1mndA1 SER 619 H -0.03 0.10 -0.48 -0.55 8.46 7.50 1mndA1 SER 619 HA -0.01 0.23 1.04 -0.75 4.49 5.00 1mndA1 ARG 620 H 0.01 0.05 0.07 -0.55 8.46 8.03 1mndA1 ARG 620 HA 0.01 0.16 0.35 -0.75 4.34 4.10 1mndA1 PHE 627 HA 0.01 -0.07 0.12 -0.75 4.62 3.93 1mndA1 PHE 627 HB2 0.02 0.04 0.00 -0.04 3.15 3.16 1mndA1 PHE 627 HB3 0.01 -0.03 0.07 -0.04 3.06 3.08 1mndA1 PHE 627 HD2 0.01 0.01 0.04 -0.04 7.28 7.30 1mndA1 PHE 627 HE2 0.01 0.00 0.02 -0.04 7.38 7.38 1mndA1 PHE 627 HZ 0.00 -0.02 0.02 -0.04 7.32 7.28 1mndA1 ILE 628 H 0.11 0.14 -0.56 -0.55 8.25 7.39 1mndA1 ILE 628 HA 0.03 0.05 0.69 -0.75 4.18 4.19 1mndA1 THR 629 H 0.02 0.08 0.20 -0.55 8.28 8.03 1mndA1 THR 629 HA 0.04 0.41 0.78 -0.75 4.39 4.87 1mndA1 THR 629 HB 0.02 -0.12 0.13 -0.04 4.32 4.30 1mndA1 THR 629 HG23 -0.01 0.07 -0.04 -0.04 1.22 1.19 1mndA1 VAL 630 H 0.06 0.77 0.31 -0.55 8.24 8.83 1mndA1 VAL 630 HA 0.10 0.12 0.49 -0.75 4.13 4.08 1mndA1 VAL 630 HB 0.19 -0.03 0.18 -0.04 2.12 2.42 1mndA1 VAL 630 HG13 0.14 -0.03 -0.12 -0.04 0.97 0.92 1mndA1 VAL 630 HG23 0.08 0.08 0.03 -0.04 0.95 1.10 1mndA1 ALA 631 H 0.13 0.20 -0.20 -0.55 8.40 7.98 1mndA1 ALA 631 HA 0.22 0.03 0.35 -0.75 4.34 4.18 1mndA1 ALA 631 HB3 0.19 0.02 -0.04 -0.04 1.41 1.54 1mndA1 ALA 632 H 0.08 0.16 -0.94 -0.55 8.40 7.15 1mndA1 ALA 632 HA 0.04 0.14 0.70 -0.75 4.34 4.46 1mndA1 ALA 632 HB3 0.03 0.12 0.16 -0.04 1.41 1.67 1mndA1 GLN 633 H 0.07 0.55 0.05 -0.55 8.47 8.59 1mndA1 GLN 633 HA 0.04 0.03 0.39 -0.75 4.36 4.07 1mndA1 GLN 633 HB2 0.12 -0.01 0.10 -0.04 2.15 2.32 1mndA1 GLN 633 HB3 0.06 0.02 0.07 -0.04 2.02 2.14 1mndA1 GLN 633 HG2 0.06 -0.04 0.03 -0.04 2.40 2.41 1mndA1 GLN 633 HG3 0.09 0.11 0.28 -0.04 2.39 2.82 1mndA1 GLN 633 HE21 0.05 0.05 -0.12 -0.04 6.97 6.91 1mndA1 GLN 633 HE22 0.06 0.10 -0.40 -0.04 7.69 7.40 1mndA1 TYR 634 H 0.20 0.72 -0.04 -0.55 8.29 8.61 1mndA1 TYR 634 HA 0.06 -0.00 0.05 -0.75 4.56 3.92 1mndA1 TYR 634 HB2 0.02 0.07 0.07 -0.04 3.06 3.18 1mndA1 TYR 634 HB3 0.05 -0.03 0.02 -0.04 2.98 2.98 1mndA1 TYR 634 HD2 0.14 0.02 -0.09 -0.04 7.15 7.17 1mndA1 TYR 634 HE2 0.20 0.04 -0.05 -0.04 6.85 6.99 1mndA1 LYS 635 H 0.10 0.20 -0.33 -0.55 8.42 7.83 1mndA1 LYS 635 HA -0.01 -0.02 0.28 -0.75 4.32 3.81 1mndA1 LYS 635 HB2 0.08 -0.06 0.10 -0.04 1.87 1.96 1mndA1 LYS 635 HB3 0.05 0.28 0.06 -0.04 1.79 2.14 1mndA1 LYS 635 HG2 0.02 0.04 -0.05 -0.04 1.46 1.43 1mndA1 LYS 635 HG3 0.05 -0.08 0.06 -0.04 1.46 1.45 1mndA1 LYS 635 HD2 0.03 -0.07 0.05 -0.04 1.69 1.67 1mndA1 LYS 635 HD3 0.03 0.05 0.05 -0.04 1.68 1.77 1mndA1 LYS 635 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1mndA1 LYS 635 HE3 0.05 -0.08 -0.04 -0.04 2.99 2.88 1mndA1 GLU 636 H -0.03 0.53 -0.68 -0.55 8.60 7.87 1mndA1 GLU 636 HA -0.05 0.01 0.27 -0.75 4.29 3.77 1mndA1 GLU 636 HB2 -0.01 0.13 0.27 -0.04 2.09 2.44 1mndA1 GLU 636 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 1mndA1 GLU 636 HG2 0.00 0.00 -0.07 -0.04 2.34 2.23 1mndA1 GLU 636 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.21 1mndA1 GLN 637 H -0.03 0.53 0.15 -0.55 8.47 8.58 1mndA1 GLN 637 HA -0.05 -0.02 0.14 -0.75 4.36 3.68 1mndA1 GLN 637 HB2 -0.09 0.00 0.10 -0.04 2.15 2.13 1mndA1 GLN 637 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 1mndA1 GLN 637 HG2 0.05 0.17 -0.22 -0.04 2.40 2.36 1mndA1 GLN 637 HG3 0.21 -0.06 -0.15 -0.04 2.39 2.35 1mndA1 GLN 637 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 1mndA1 GLN 637 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.60 1mndA1 LEU 638 H -0.24 0.23 -1.50 -0.55 8.37 6.31 1mndA1 LEU 638 HA -0.06 0.09 0.93 -0.75 4.35 4.55 1mndA1 LEU 638 HB2 -0.89 -0.14 -0.04 -0.04 1.64 0.52 1mndA1 LEU 638 HB3 -0.65 0.26 -0.04 -0.04 1.64 1.17 1mndA1 LEU 638 HG -0.22 0.12 -1.55 -0.04 1.64 -0.05 1mndA1 LEU 638 HD13 -0.28 -0.04 -0.09 -0.04 0.93 0.48 1mndA1 LEU 638 HD23 -0.22 0.03 -0.04 -0.04 0.89 0.62 1mndA1 ALA 639 H -0.16 0.67 0.31 -0.55 8.40 8.67 1mndA1 ALA 639 HA -0.11 -0.06 0.37 -0.75 4.34 3.78 1mndA1 ALA 639 HB3 -0.05 -0.02 0.18 -0.04 1.41 1.48 1mndA1 SER 640 H -0.08 0.61 -0.48 -0.55 8.46 7.96 1mndA1 SER 640 HA -0.05 0.07 0.45 -0.75 4.49 4.20 1mndA1 SER 640 HB2 -0.05 -0.11 -0.02 -0.04 3.95 3.73 1mndA1 SER 640 HB3 -0.04 0.00 -0.08 -0.04 3.93 3.77 1mndA1 LEU 641 H -0.06 0.24 -0.13 -0.55 8.37 7.87 1mndA1 LEU 641 HA -0.18 0.02 0.23 -0.75 4.35 3.67 1mndA1 LEU 641 HB2 -0.00 0.05 0.08 -0.04 1.64 1.72 1mndA1 LEU 641 HB3 -0.06 0.18 0.14 -0.04 1.64 1.87 1mndA1 LEU 641 HG -0.33 0.01 -0.48 -0.04 1.64 0.80 1mndA1 LEU 641 HD13 -0.77 -0.00 -0.10 -0.04 0.93 0.02 1mndA1 LEU 641 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.53 1mndA1 MET 642 H -0.16 0.46 -0.41 -0.55 8.47 7.81 1mndA1 MET 642 HA -0.33 -0.02 0.29 -0.75 4.52 3.71 1mndA1 MET 642 HB2 -0.15 0.13 -0.01 -0.04 2.15 2.08 1mndA1 MET 642 HB3 -0.19 0.02 -0.09 -0.04 2.03 1.73 1mndA1 MET 642 HG2 -0.19 0.05 -0.09 -0.04 2.63 2.36 1mndA1 MET 642 HG3 -0.17 -0.02 -0.07 -0.04 2.56 2.26 1mndA1 MET 642 HE3 -0.17 -0.03 -0.11 -0.04 2.10 1.75 1mndA1 ALA 643 H -0.11 0.45 -0.14 -0.55 8.40 8.05 1mndA1 ALA 643 HA -0.06 -0.02 0.41 -0.75 4.34 3.92 1mndA1 ALA 643 HB3 -0.04 0.01 0.16 -0.04 1.41 1.50 1mndA1 THR 644 H -0.08 0.41 -0.21 -0.55 8.28 7.84 1mndA1 THR 644 HA 0.01 -0.01 0.24 -0.75 4.39 3.88 1mndA1 THR 644 HB -0.15 0.04 0.04 -0.04 4.32 4.20 1mndA1 THR 644 HG23 -0.05 -0.01 -0.41 -0.04 1.22 0.71 1mndA1 LEU 645 H -0.16 0.97 -0.24 -0.55 8.37 8.39 1mndA1 LEU 645 HA 0.04 -0.03 0.56 -0.75 4.35 4.16 1mndA1 LEU 645 HB2 -0.31 0.06 0.14 -0.04 1.64 1.49 1mndA1 LEU 645 HB3 -0.40 -0.04 -0.10 -0.04 1.64 1.06 1mndA1 LEU 645 HG 0.00 -0.06 -0.09 -0.04 1.64 1.45 1mndA1 LEU 645 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1mndA1 LEU 645 HD23 -0.31 -0.04 -0.21 -0.04 0.89 0.29 1mndA1 GLU 646 H -0.10 0.60 -0.02 -0.55 8.60 8.53 1mndA1 GLU 646 HA 0.18 0.01 0.39 -0.75 4.29 4.11 1mndA1 GLU 646 HB2 0.12 -0.07 0.17 -0.04 2.09 2.27 1mndA1 GLU 646 HB3 0.04 -0.08 0.09 -0.04 1.99 1.99 1mndA1 GLU 646 HG2 -0.01 0.45 0.36 -0.04 2.34 3.10 1mndA1 GLU 646 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.27 1mndA1 THR 647 H 0.08 0.27 -1.26 -0.55 8.28 6.82 1mndA1 THR 647 HA 0.07 0.11 0.77 -0.75 4.39 4.58 1mndA1 THR 647 HB 0.10 -0.10 0.17 -0.04 4.32 4.44 1mndA1 THR 647 HG23 0.06 0.01 -0.09 -0.04 1.22 1.15 1mndA1 THR 648 H 0.11 0.49 -0.21 -0.55 8.28 8.13 1mndA1 THR 648 HA 0.02 0.15 0.91 -0.75 4.39 4.72 1mndA1 THR 648 HB 0.06 -0.01 -0.35 -0.04 4.32 3.98 1mndA1 THR 648 HG23 0.22 -0.04 -0.33 -0.04 1.22 1.03 1mndA1 ASN 649 H -0.04 0.67 0.35 -0.55 8.53 8.97 1mndA1 ASN 649 HA -0.09 0.20 0.95 -0.75 4.76 5.07 1mndA1 ASN 649 HB2 -0.05 -0.01 0.14 -0.04 2.88 2.91 1mndA1 ASN 649 HB3 -0.07 -0.06 0.17 -0.04 2.79 2.79 1mndA1 ASN 649 HD21 -0.02 -0.04 0.07 -0.04 7.03 7.01 1mndA1 ASN 649 HD22 -0.10 0.00 0.09 -0.04 7.74 7.70 1mndA1 PRO 650 HA -0.26 0.15 0.86 -0.51 4.44 4.68 1mndA1 PRO 650 HB2 -0.71 -0.06 -0.14 -0.04 2.28 1.33 1mndA1 PRO 650 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.92 1mndA1 PRO 650 HG2 0.39 -0.02 0.02 -0.04 2.03 2.38 1mndA1 PRO 650 HG3 -0.02 0.09 -0.02 -0.04 2.03 2.04 1mndA1 PRO 650 HD2 -0.08 0.07 0.28 -0.04 3.68 3.90 1mndA1 PRO 650 HD3 -0.03 0.59 0.10 -0.04 3.65 4.27 1mndA1 HIS 651 H -0.33 0.13 0.23 -0.55 8.41 7.90 1mndA1 HIS 651 HA -0.23 0.16 0.92 -0.75 4.63 4.73 1mndA1 HIS 651 HB2 0.01 -0.14 0.02 -0.04 3.26 3.11 1mndA1 HIS 651 HB3 0.03 -0.01 -0.00 -0.04 3.20 3.17 1mndA1 HIS 651 HD2 0.05 -0.09 -0.25 -0.04 6.97 6.64 1mndA1 HIS 651 HE1 0.03 0.01 -0.06 -0.04 7.75 7.68 1mndA1 PHE 652 H 0.20 0.24 0.14 -0.55 8.34 8.37 1mndA1 PHE 652 HA 0.14 0.42 0.41 -0.75 4.62 4.84 1mndA1 PHE 652 HB2 0.19 -0.02 0.17 -0.04 3.15 3.46 1mndA1 PHE 652 HB3 0.13 0.03 -0.07 -0.04 3.06 3.11 1mndA1 PHE 652 HD2 -0.05 0.12 -0.06 -0.04 7.28 7.25 1mndA1 PHE 652 HE2 -0.34 0.02 -0.08 -0.04 7.38 6.93 1mndA1 PHE 652 HZ -0.44 0.04 -0.17 -0.04 7.32 6.71 1mndA1 VAL 653 H 0.19 0.20 0.16 -0.55 8.24 8.23 1mndA1 VAL 653 HA 0.19 0.29 0.96 -0.75 4.13 4.81 1mndA1 VAL 653 HB 0.12 0.04 0.02 -0.04 2.12 2.26 1mndA1 VAL 653 HG13 0.11 0.00 -0.02 -0.04 0.97 1.03 1mndA1 VAL 653 HG23 0.09 -0.04 -0.03 -0.04 0.95 0.93 1mndA1 ARG 654 H 0.13 0.73 0.27 -0.55 8.46 9.04 1mndA1 ARG 654 HA -0.03 0.01 0.77 -0.75 4.34 4.33 1mndA1 ARG 654 HB2 0.02 -0.02 0.17 -0.04 1.90 2.02 1mndA1 ARG 654 HB3 -0.15 -0.00 0.00 -0.04 1.80 1.60 1mndA1 ARG 654 HG2 -0.02 0.14 -0.08 -0.04 1.67 1.67 1mndA1 ARG 654 HG3 -0.60 0.03 -0.08 -0.04 1.67 0.98 1mndA1 ARG 654 HD2 -0.14 -0.07 0.03 -0.04 3.22 2.99 1mndA1 ARG 654 HD3 -0.05 0.01 -0.26 -0.04 3.22 2.87 1mndA1 CYS 655 H -0.00 0.21 -0.10 -0.55 8.50 8.06 1mndA1 CYS 655 HA -0.04 0.16 0.53 -0.75 4.58 4.48 1mndA1 CYS 655 HB2 -0.01 0.55 0.14 -0.04 2.97 3.61 1mndA1 CYS 655 HB3 -0.04 -0.16 -0.24 -0.04 2.97 2.48 1mndA1 ILE 656 H -0.10 0.68 0.21 -0.55 8.25 8.50 1mndA1 ILE 656 HA -0.08 0.02 0.94 -0.75 4.18 4.30 1mndA1 ILE 656 HB -0.11 0.01 -0.26 -0.04 1.89 1.50 1mndA1 ILE 656 HG12 -0.08 0.42 -0.96 -0.04 1.49 0.83 1mndA1 ILE 656 HG13 -0.06 0.10 -0.45 -0.04 1.21 0.76 1mndA1 ILE 656 HG23 -0.10 -0.03 -0.32 -0.04 0.93 0.44 1mndA1 ILE 656 HD13 -0.09 -0.02 -0.23 -0.04 0.88 0.50 1mndA1 ILE 657 H -0.07 0.09 0.06 -0.55 8.25 7.78 1mndA1 ILE 657 HA -0.07 0.34 1.04 -0.75 4.18 4.74 1mndA1 ILE 657 HB -0.02 -0.15 -0.19 -0.04 1.89 1.49 1mndA1 ILE 657 HG12 0.26 -0.04 0.15 -0.04 1.49 1.82 1mndA1 ILE 657 HG13 -0.02 0.11 -0.09 -0.04 1.21 1.18 1mndA1 ILE 657 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.84 1mndA1 ILE 657 HD13 0.23 -0.02 -0.11 -0.04 0.88 0.93 1mndA1 PRO 658 HA -0.12 0.06 0.60 -0.51 4.44 4.46 1mndA1 PRO 658 HB2 0.04 0.18 -0.01 -0.04 2.28 2.46 1mndA1 PRO 658 HB3 -0.27 0.07 0.05 -0.04 2.02 1.82 1mndA1 PRO 658 HG2 0.46 -0.06 0.11 -0.04 2.03 2.49 1mndA1 PRO 658 HG3 0.07 0.51 0.06 -0.04 2.03 2.63 1mndA1 PRO 658 HD2 0.13 0.04 0.29 -0.04 3.68 4.10 1mndA1 PRO 658 HD3 -0.16 0.13 0.43 -0.04 3.65 4.01 1mndA1 ASN 659 H 0.12 0.28 0.04 -0.55 8.53 8.42 1mndA1 ASN 659 HA -0.00 0.05 0.78 -0.75 4.76 4.84 1mndA1 ASN 659 HB2 0.00 -0.18 0.07 -0.04 2.88 2.73 1mndA1 ASN 659 HB3 0.03 0.33 -0.33 -0.04 2.79 2.79 1mndA1 ASN 659 HD21 0.05 0.07 0.08 -0.04 7.03 7.19 1mndA1 ASN 659 HD22 0.08 0.50 0.04 -0.04 7.74 8.33 1mndA1 ASN 660 H -0.02 0.11 0.20 -0.55 8.53 8.28 1mndA1 ASN 660 HA -0.01 0.27 0.50 -0.75 4.76 4.76 1mndA1 ASN 660 HB2 -0.03 -0.00 0.10 -0.04 2.88 2.91 1mndA1 ASN 660 HB3 -0.02 0.08 0.13 -0.04 2.79 2.94 1mndA1 ASN 660 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.92 1mndA1 ASN 660 HD22 -0.02 0.09 -0.02 -0.04 7.74 7.75 1mndA1 LYS 661 H -0.05 0.02 0.00 -0.55 8.42 7.84 1mndA1 LYS 661 HA -0.08 0.14 0.39 -0.75 4.32 4.01 1mndA1 LYS 661 HB2 -0.08 0.05 -0.06 -0.04 1.87 1.75 1mndA1 LYS 661 HB3 -0.06 0.04 0.10 -0.04 1.79 1.83 1mndA1 LYS 661 HG2 -0.04 -0.11 0.10 -0.04 1.46 1.38 1mndA1 LYS 661 HG3 -0.03 0.05 0.03 -0.04 1.46 1.46 1mndA1 LYS 661 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.67 1mndA1 LYS 661 HD3 -0.04 -0.01 -0.18 -0.04 1.68 1.41 1mndA1 LYS 661 HE2 -0.02 0.04 0.03 -0.04 2.99 2.99 1mndA1 LYS 661 HE3 -0.02 0.05 0.00 -0.04 2.99 2.98 1mndA1 GLN 662 H -0.20 0.06 -0.77 -0.55 8.47 7.01 1mndA1 GLN 662 HA -1.10 0.05 0.25 -0.75 4.36 2.80 1mndA1 GLN 662 HB2 -0.30 0.15 -0.00 -0.04 2.15 1.96 1mndA1 GLN 662 HB3 -0.67 -0.07 0.18 -0.04 2.02 1.42 1mndA1 GLN 662 HG2 -0.16 0.02 0.03 -0.04 2.40 2.24 1mndA1 GLN 662 HG3 -0.13 0.13 -0.12 -0.04 2.39 2.23 1mndA1 GLN 662 HE21 -0.03 -0.11 -0.24 -0.04 6.97 6.56 1mndA1 GLN 662 HE22 -0.07 0.10 -0.23 -0.04 7.69 7.46 1mndA1 LEU 663 H -0.30 0.13 0.02 -0.55 8.37 7.67 1mndA1 LEU 663 HA -0.16 0.19 0.90 -0.75 4.35 4.53 1mndA1 LEU 663 HB2 -0.01 -0.02 -0.17 -0.04 1.64 1.39 1mndA1 LEU 663 HB3 -0.02 0.02 0.01 -0.04 1.64 1.62 1mndA1 LEU 663 HG -0.16 0.02 -0.97 -0.04 1.64 0.50 1mndA1 LEU 663 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.69 1mndA1 LEU 663 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.76 1mndA1 PRO 664 HA 0.21 0.43 0.41 -0.51 4.44 4.98 1mndA1 PRO 664 HB2 0.05 -0.05 0.05 -0.04 2.28 2.29 1mndA1 PRO 664 HB3 0.06 0.07 0.07 -0.04 2.02 2.18 1mndA1 PRO 664 HG2 0.04 -0.07 0.10 -0.04 2.03 2.05 1mndA1 PRO 664 HG3 0.07 0.22 0.13 -0.04 2.03 2.41 1mndA1 PRO 664 HD2 0.01 0.01 0.26 -0.04 3.68 3.92 1mndA1 PRO 664 HD3 0.09 0.28 0.29 -0.04 3.65 4.26 1mndA1 ALA 665 H 0.07 0.23 0.09 -0.55 8.40 8.25 1mndA1 ALA 665 HA 0.07 0.10 0.38 -0.75 4.34 4.13 1mndA1 ALA 665 HB3 0.04 0.00 -0.14 -0.04 1.41 1.27 1mndA1 LYS 666 H 0.09 1.33 0.88 -0.55 8.42 10.16 1mndA1 LYS 666 HA 0.07 -0.02 0.53 -0.75 4.32 4.15 1mndA1 LYS 666 HB2 0.05 0.16 0.12 -0.04 1.87 2.16 1mndA1 LYS 666 HB3 0.04 -0.17 0.03 -0.04 1.79 1.64 1mndA1 LYS 666 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1mndA1 LYS 666 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 1mndA1 LYS 666 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 1mndA1 LYS 666 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 1mndA1 LYS 666 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1mndA1 LYS 666 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1mndA1 LEU 667 H 0.11 0.36 0.29 -0.55 8.37 8.58 1mndA1 LEU 667 HA 0.04 0.26 1.00 -0.75 4.35 4.90 1mndA1 LEU 667 HB2 0.16 0.11 -0.05 -0.04 1.64 1.83 1mndA1 LEU 667 HB3 0.11 -0.05 0.19 -0.04 1.64 1.85 1mndA1 LEU 667 HG 0.11 -0.03 -0.26 -0.04 1.64 1.42 1mndA1 LEU 667 HD13 -0.44 0.02 -0.08 -0.04 0.93 0.39 1mndA1 LEU 667 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.87 1mndA1 GLU 668 H 0.03 0.36 -0.08 -0.55 8.60 8.37 1mndA1 GLU 668 HA 0.04 0.04 0.44 -0.75 4.29 4.06 1mndA1 GLU 668 HB2 -0.02 -0.03 0.36 -0.04 2.09 2.35 1mndA1 GLU 668 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 1mndA1 GLU 668 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1mndA1 GLU 668 HG3 0.02 0.17 -0.02 -0.04 2.34 2.47 1mndA1 ASP 669 H 0.10 0.26 0.30 -0.55 8.40 8.51 1mndA1 ASP 669 HA -0.38 0.09 0.31 -0.75 4.63 3.90 1mndA1 ASP 669 HB2 -0.05 0.19 0.09 -0.04 2.71 2.89 1mndA1 ASP 669 HB3 0.33 0.02 0.21 -0.04 2.70 3.21 1mndA1 LYS 670 H -0.12 0.12 -0.68 -0.55 8.42 7.19 1mndA1 LYS 670 HA -0.19 0.23 0.89 -0.75 4.32 4.50 1mndA1 VAL 671 H -0.09 0.14 0.16 -0.55 8.24 7.90 1mndA1 VAL 671 HA -0.09 0.08 0.56 -0.75 4.13 3.93 1mndA1 VAL 671 HB -0.06 0.01 0.12 -0.04 2.12 2.15 1mndA1 VAL 671 HG13 -0.05 -0.02 0.15 -0.04 0.97 1.01 1mndA1 VAL 671 HG23 -0.05 0.04 -0.18 -0.04 0.95 0.72 1mndA1 VAL 672 H -0.16 0.31 -0.14 -0.55 8.24 7.70 1mndA1 VAL 672 HA -0.13 0.14 0.23 -0.75 4.13 3.62 1mndA1 VAL 672 HB -0.30 -0.04 -0.00 -0.04 2.12 1.74 1mndA1 VAL 672 HG13 -0.12 0.01 -0.29 -0.04 0.97 0.52 1mndA1 VAL 672 HG23 -0.05 0.07 -0.01 -0.04 0.95 0.91 1mndA1 LEU 673 H -0.37 0.14 -0.37 -0.55 8.37 7.22 1mndA1 LEU 673 HA -0.24 0.05 0.36 -0.75 4.35 3.77 1mndA1 LEU 673 HB2 -0.38 0.20 0.04 -0.04 1.64 1.46 1mndA1 LEU 673 HB3 -0.19 -0.01 -0.03 -0.04 1.64 1.36 1mndA1 LEU 673 HG -0.55 0.00 -0.03 -0.04 1.64 1.02 1mndA1 LEU 673 HD13 -0.18 0.05 -0.02 -0.04 0.93 0.73 1mndA1 LEU 673 HD23 -0.12 -0.03 -0.00 -0.04 0.89 0.70 1mndA1 ASP 674 H -0.17 0.35 -0.73 -0.55 8.40 7.31 1mndA1 ASP 674 HA -0.15 0.08 0.48 -0.75 4.63 4.29 1mndA1 ASP 674 HB2 -0.13 0.28 0.20 -0.04 2.71 3.02 1mndA1 ASP 674 HB3 -0.14 -0.04 -0.00 -0.04 2.70 2.47 1mndA1 GLN 675 H -0.14 0.42 0.05 -0.55 8.47 8.25 1mndA1 GLN 675 HA -0.19 0.01 0.36 -0.75 4.36 3.79 1mndA1 GLN 675 HB2 -0.13 0.04 0.00 -0.04 2.15 2.03 1mndA1 GLN 675 HB3 -0.13 -0.08 0.09 -0.04 2.02 1.87 1mndA1 GLN 675 HG2 -0.12 0.26 0.28 -0.04 2.40 2.77 1mndA1 GLN 675 HG3 -0.12 0.27 0.21 -0.04 2.39 2.71 1mndA1 GLN 675 HE21 -0.06 -0.01 0.11 -0.04 6.97 6.96 1mndA1 GLN 675 HE22 -0.09 -0.09 -0.56 -0.04 7.69 6.91 1mndA1 LEU 676 H -0.14 0.57 -0.28 -0.55 8.37 7.97 1mndA1 LEU 676 HA -0.10 0.04 0.24 -0.75 4.35 3.78 1mndA1 LEU 676 HB2 -0.13 0.15 0.05 -0.04 1.64 1.66 1mndA1 LEU 676 HB3 -0.10 0.06 0.01 -0.04 1.64 1.56 1mndA1 LEU 676 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 1mndA1 LEU 676 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.73 1mndA1 LEU 676 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.67 1mndA1 ARG 677 H -0.15 0.20 -0.81 -0.55 8.46 7.15 1mndA1 ARG 677 HA -0.09 -0.04 0.06 -0.75 4.34 3.51 1mndA1 ARG 677 HB2 -0.13 0.61 0.32 -0.04 1.90 2.67 1mndA1 ARG 677 HB3 -0.15 -0.01 0.12 -0.04 1.80 1.71 1mndA1 ARG 677 HG2 -0.07 -0.05 0.04 -0.04 1.67 1.55 1mndA1 ARG 677 HG3 -0.07 -0.06 -0.01 -0.04 1.67 1.49 1mndA1 ARG 677 HD2 -0.09 -0.00 -0.02 -0.04 3.22 3.07 1mndA1 ARG 677 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.08 1mndA1 CYS 678 H -0.24 0.92 0.21 -0.55 8.50 8.84 1mndA1 CYS 678 HA -0.59 0.15 0.86 -0.75 4.58 4.25 1mndA1 CYS 678 HB2 -1.19 0.03 0.10 -0.04 2.97 1.87 1mndA1 CYS 678 HB3 -0.48 0.01 0.07 -0.04 2.97 2.52 1mndA1 ASN 679 H -0.19 0.47 -0.42 -0.55 8.53 7.85 1mndA1 ASN 679 HA -0.22 0.14 0.90 -0.75 4.76 4.82 1mndA1 ASN 679 HB2 -0.23 0.09 0.01 -0.04 2.88 2.72 1mndA1 ASN 679 HB3 -0.42 -0.05 0.04 -0.04 2.79 2.32 1mndA1 ASN 679 HD21 -0.14 -0.05 -0.10 -0.04 7.03 6.70 1mndA1 ASN 679 HD22 -0.19 0.02 -0.14 -0.04 7.74 7.39 1mndA1 GLY 680 H -0.10 0.22 -0.33 -0.55 8.43 7.67 1mndA1 GLY 680 HA2 -0.00 0.02 0.25 -0.51 4.01 3.76 1mndA1 GLY 680 HA3 -0.07 0.10 0.38 -0.51 4.01 3.91 1mndA1 VAL 681 H -0.10 0.32 -0.12 -0.55 8.24 7.80 1mndA1 VAL 681 HA 0.20 0.16 0.07 -0.75 4.13 3.81 1mndA1 VAL 681 HB -0.01 0.03 0.06 -0.04 2.12 2.16 1mndA1 VAL 681 HG13 0.20 -0.01 0.02 -0.04 0.97 1.14 1mndA1 VAL 681 HG23 -0.16 -0.01 -0.13 -0.04 0.95 0.60 1mndA1 LEU 682 H 0.07 -0.22 -0.67 -0.55 8.37 7.00 1mndA1 LEU 682 HA 0.08 0.22 0.79 -0.75 4.35 4.69 1mndA1 GLU 683 H 0.09 -0.08 -0.15 -0.55 8.60 7.91 1mndA1 GLU 683 HA 0.07 0.11 0.66 -0.75 4.29 4.37 1mndA1 ILE 685 HA -0.02 -0.12 0.14 -0.75 4.18 3.42 1mndA1 ILE 685 HB 0.03 -0.01 0.12 -0.04 1.89 1.98 1mndA1 ILE 685 HG12 -0.09 -0.16 -0.19 -0.04 1.49 1.00 1mndA1 ILE 685 HG13 0.06 0.21 -0.08 -0.04 1.21 1.36 1mndA1 ILE 685 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 1mndA1 ILE 685 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 1mndA1 ARG 686 H 0.05 0.77 0.18 -0.55 8.46 8.91 1mndA1 ARG 686 HA 0.02 0.01 0.40 -0.75 4.34 4.01 1mndA1 ILE 687 H 0.06 0.26 -0.32 -0.55 8.25 7.70 1mndA1 ILE 687 HA 0.03 0.01 0.35 -0.75 4.18 3.81 1mndA1 THR 688 H 0.03 0.14 -0.49 -0.55 8.28 7.42 1mndA1 THR 688 HA 0.00 0.04 0.29 -0.75 4.39 3.96 1mndA1 THR 688 HB -0.03 0.13 0.02 -0.04 4.32 4.39 1mndA1 THR 688 HG23 -0.05 -0.04 0.01 -0.04 1.22 1.09 1mndA1 ARG 689 H 0.01 0.23 -0.62 -0.55 8.46 7.53 1mndA1 ARG 689 HA -0.00 0.16 0.94 -0.75 4.34 4.69 1mndA1 ARG 689 HB2 0.00 0.06 0.01 -0.04 1.90 1.93 1mndA1 ARG 689 HB3 0.00 -0.07 -0.11 -0.04 1.80 1.58 1mndA1 ARG 689 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 1mndA1 ARG 689 HG3 -0.01 -0.05 -0.15 -0.04 1.67 1.41 1mndA1 ARG 689 HD2 -0.02 0.30 0.00 -0.04 3.22 3.46 1mndA1 ARG 689 HD3 -0.01 -0.11 -0.13 -0.04 3.22 2.93 1mndA1 LYS 690 H 0.01 0.58 0.08 -0.55 8.42 8.54 1mndA1 LYS 690 HA 0.01 0.08 0.50 -0.75 4.32 4.16