============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. HIS 4 0.900 69.559 37.704 32.207 -99.200 -91.000 HIS 6 0.900 67.048 34.536 42.784 -99.200 -91.000 PHE 13 1.000 69.757 58.906 45.190 -99.200 -91.000 TYR 17 0.840 84.348 56.064 45.327 -99.200 -91.000 TYR 31 0.840 71.027 41.802 34.853 -99.200 -91.000 TRP 35 1.040 67.504 51.117 35.825 -99.200 -91.000 TRP6 35 1.020 65.228 50.673 36.282 -99.200 -91.000 TRP 37 1.040 68.376 61.321 40.998 -99.200 -91.000 TRP6 37 1.020 66.492 62.698 41.366 -99.200 -91.000 PHE 47 1.000 65.817 45.471 37.465 -99.200 -91.000 TYR 72 0.840 57.114 50.056 44.522 -99.200 -91.000 PHE 74 1.000 63.043 54.954 51.247 -99.200 -91.000 PHE 81 1.000 74.410 48.397 51.983 -99.200 -91.000 TYR 85 0.840 71.876 62.696 48.443 -99.200 -91.000 HIS 97 0.900 67.277 67.992 61.321 -99.200 -91.000 PHE 106 1.000 85.734 60.064 49.541 -99.200 -91.000 TYR 108 0.840 91.598 53.054 58.734 -99.200 -91.000 TRP 138 1.040 87.699 55.810 51.159 -99.200 -91.000 TRP6 138 1.020 89.833 56.509 51.900 -99.200 -91.000 HIS 141 0.900 79.751 63.199 58.411 -99.200 -91.000 PHE 152 1.000 65.586 53.046 59.451 -99.200 -91.000 PHE 163 1.000 72.381 58.973 64.689 -99.200 -91.000 PHE 173 1.000 63.117 49.937 54.258 -99.200 -91.000 TYR 174 0.840 69.871 45.895 56.448 -99.200 -91.000 PHE 178 1.000 80.744 51.466 56.366 -99.200 -91.000 HIS 179 0.900 81.734 55.829 49.204 -99.200 -91.000 HIS 184 0.900 91.612 52.943 50.174 -99.200 -91.000 PHE 195 1.000 71.088 44.880 50.265 -99.200 -91.000 TRP 206 1.040 76.183 38.568 35.760 -99.200 -91.000 TRP6 206 1.020 74.614 38.636 33.980 -99.200 -91.000 HIS 246 0.900 83.989 29.862 15.390 -99.200 -91.000 PHE 257 1.000 91.577 44.160 10.226 -99.200 -91.000 PHE 275 1.000 90.280 37.752 16.534 -99.200 -91.000 HIS 278 0.900 95.320 30.118 17.870 -99.200 -91.000 PHE 279 1.000 91.558 32.416 18.653 -99.200 -91.000 HIS 285 0.900 92.909 42.663 3.852 -99.200 -91.000 PHE 292 1.000 88.947 54.461 6.161 -99.200 -91.000 PHE 313 1.000 83.802 50.831 9.978 -99.200 -91.000 PHE 317 1.000 80.249 46.436 8.298 -99.200 -91.000 TRP 329 1.040 69.798 38.212 12.188 -99.200 -91.000 TRP6 329 1.020 68.175 39.312 13.512 -99.200 -91.000 TYR 336 0.840 74.395 48.140 32.298 -99.200 -91.000 PHE 354 1.000 78.988 47.487 34.749 -99.200 -91.000 TYR 369 0.840 96.186 38.806 31.645 -99.200 -91.000 TYR 373 0.840 92.887 41.254 31.674 -99.200 -91.000 HIS 375 0.900 97.924 50.476 28.702 -99.200 -91.000 PHE 377 1.000 94.815 52.060 17.809 -99.200 -91.000 TYR 394 0.840 103.251 64.051 8.081 -99.200 -91.000 PHE 405 1.000 105.559 55.342 25.605 -99.200 -91.000 TYR 415 0.840 100.673 47.656 27.917 -99.200 -91.000 PHE 422 1.000 97.744 58.438 23.883 -99.200 -91.000 PHE 425 1.000 104.469 63.383 12.485 -99.200 -91.000 TYR 440 0.840 116.713 72.109 9.909 -99.200 -91.000 TRP 442 1.040 108.591 65.182 10.041 -99.200 -91.000 TRP6 442 1.020 107.294 67.102 9.566 -99.200 -91.000 PHE 454 1.000 84.669 58.771 30.898 -99.200 -91.000 HIS 458 0.900 95.904 62.442 39.440 -99.200 -91.000 TRP 459 1.040 101.976 65.164 34.896 -99.200 -91.000 TRP6 459 1.020 104.266 64.683 35.227 -99.200 -91.000 HIS 461 0.900 104.434 62.195 38.888 -99.200 -91.000 TYR 464 0.840 113.173 62.017 36.907 -99.200 -91.000 PHE 466 1.000 109.926 53.501 29.811 -99.200 -91.000 TYR 486 0.840 105.823 61.677 30.195 -99.200 -91.000 TRP 498 1.040 98.565 65.463 22.942 -99.200 -91.000 TRP6 498 1.020 100.436 66.828 22.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gpmD1 GLU 3 HA -0.00 -0.06 0.20 -0.75 4.29 3.67 1gpmD1 GLU 3 HB2 0.00 -0.02 -0.06 -0.04 2.09 1.97 1gpmD1 GLU 3 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 1gpmD1 GLU 3 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1gpmD1 GLU 3 HG3 -0.01 -0.06 -0.12 -0.04 2.34 2.11 1gpmD1 ASN 4 H -0.01 0.16 0.07 -0.55 8.53 8.20 1gpmD1 ASN 4 HA 0.03 0.23 1.01 -0.75 4.76 5.28 1gpmD1 ASN 4 HB2 -0.00 0.10 0.01 -0.04 2.88 2.95 1gpmD1 ASN 4 HB3 -0.03 0.02 0.22 -0.04 2.79 2.95 1gpmD1 ASN 4 HD21 -0.02 0.10 -0.13 -0.04 7.03 6.93 1gpmD1 ASN 4 HD22 -0.04 0.06 -0.00 -0.04 7.74 7.72 1gpmD1 ILE 5 H 0.02 0.30 0.05 -0.55 8.25 8.07 1gpmD1 ILE 5 HA 0.05 0.10 0.31 -0.75 4.18 3.88 1gpmD1 ILE 5 HB 0.13 -0.01 -0.10 -0.04 1.89 1.88 1gpmD1 ILE 5 HG12 -0.08 0.01 0.02 -0.04 1.49 1.40 1gpmD1 ILE 5 HG13 -0.23 0.02 -0.25 -0.04 1.21 0.71 1gpmD1 ILE 5 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1gpmD1 ILE 5 HD13 -0.31 0.00 -0.14 -0.04 0.88 0.39 1gpmD1 HIS 6 H 0.09 0.01 -0.58 -0.55 8.41 7.38 1gpmD1 HIS 6 HA -0.15 0.18 0.72 -0.75 4.63 4.63 1gpmD1 HIS 6 HB2 -0.13 0.00 -0.09 -0.04 3.26 3.00 1gpmD1 HIS 6 HB3 -0.29 0.07 0.01 -0.04 3.20 2.94 1gpmD1 HIS 6 HD2 -1.53 0.01 -0.06 -0.04 6.97 5.35 1gpmD1 HIS 6 HE1 0.03 0.02 -0.06 -0.04 7.75 7.69 1gpmD1 LYS 7 H -0.03 0.32 -0.14 -0.55 8.42 8.01 1gpmD1 LYS 7 HA -0.11 0.05 0.37 -0.75 4.32 3.87 1gpmD1 LYS 7 HB2 -0.13 -0.06 0.19 -0.04 1.87 1.83 1gpmD1 LYS 7 HB3 -0.33 -0.03 0.15 -0.04 1.79 1.54 1gpmD1 LYS 7 HG2 -0.35 -0.04 0.01 -0.04 1.46 1.04 1gpmD1 LYS 7 HG3 -0.41 0.08 -0.21 -0.04 1.46 0.87 1gpmD1 LYS 7 HD2 -0.11 -0.01 0.07 -0.04 1.69 1.60 1gpmD1 LYS 7 HD3 -0.10 -0.06 0.04 -0.04 1.68 1.52 1gpmD1 LYS 7 HE2 -0.06 -0.04 0.03 -0.04 2.99 2.88 1gpmD1 LYS 7 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.87 1gpmD1 HIS 8 H -0.08 0.06 -0.13 -0.55 8.41 7.71 1gpmD1 HIS 8 HA -0.02 0.20 0.88 -0.75 4.63 4.93 1gpmD1 HIS 8 HB2 0.02 -0.05 0.21 -0.04 3.26 3.40 1gpmD1 HIS 8 HB3 -0.00 0.05 0.05 -0.04 3.20 3.26 1gpmD1 HIS 8 HD2 -0.02 0.11 0.04 -0.04 6.97 7.05 1gpmD1 HIS 8 HE1 0.00 -0.05 0.06 -0.04 7.75 7.72 1gpmD1 ARG 9 H 0.04 0.26 0.23 -0.55 8.46 8.44 1gpmD1 ARG 9 HA 0.07 0.22 0.78 -0.75 4.34 4.65 1gpmD1 ARG 9 HB2 0.15 -0.07 -0.17 -0.04 1.90 1.78 1gpmD1 ARG 9 HB3 0.31 -0.04 -0.10 -0.04 1.80 1.93 1gpmD1 ARG 9 HG2 -0.04 0.08 -0.17 -0.04 1.67 1.50 1gpmD1 ARG 9 HG3 -0.08 -0.04 -0.36 -0.04 1.67 1.15 1gpmD1 ARG 9 HD2 -0.44 -0.14 -0.05 -0.04 3.22 2.55 1gpmD1 ARG 9 HD3 -1.43 -0.16 -0.19 -0.04 3.22 1.40 1gpmD1 ILE 10 H 0.02 0.58 0.34 -0.55 8.25 8.64 1gpmD1 ILE 10 HA 0.09 0.18 0.90 -0.75 4.18 4.59 1gpmD1 ILE 10 HB 0.02 -0.03 0.03 -0.04 1.89 1.87 1gpmD1 ILE 10 HG12 0.04 0.03 -0.16 -0.04 1.49 1.36 1gpmD1 ILE 10 HG13 0.09 -0.05 -0.12 -0.04 1.21 1.09 1gpmD1 ILE 10 HG23 0.12 -0.03 -0.32 -0.04 0.93 0.66 1gpmD1 ILE 10 HD13 0.06 0.02 -0.18 -0.04 0.88 0.74 1gpmD1 LEU 11 H 0.05 0.67 0.41 -0.55 8.37 8.95 1gpmD1 LEU 11 HA -0.43 0.11 0.96 -0.75 4.35 4.23 1gpmD1 LEU 11 HB2 -0.19 0.08 0.03 -0.04 1.64 1.53 1gpmD1 LEU 11 HB3 -0.12 0.04 0.22 -0.04 1.64 1.74 1gpmD1 LEU 11 HG -0.43 -0.09 -0.25 -0.04 1.64 0.83 1gpmD1 LEU 11 HD13 -1.81 0.00 -0.04 -0.04 0.93 -0.96 1gpmD1 LEU 11 HD23 -0.45 0.01 -0.06 -0.04 0.89 0.34 1gpmD1 ILE 12 H -0.33 0.65 0.31 -0.55 8.25 8.34 1gpmD1 ILE 12 HA -0.06 0.19 1.09 -0.75 4.18 4.64 1gpmD1 ILE 12 HB -0.05 0.01 0.17 -0.04 1.89 1.98 1gpmD1 ILE 12 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.27 1gpmD1 ILE 12 HG13 -0.05 0.02 -0.47 -0.04 1.21 0.66 1gpmD1 ILE 12 HG23 0.01 -0.04 -0.19 -0.04 0.93 0.67 1gpmD1 ILE 12 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.63 1gpmD1 LEU 13 H -0.04 0.72 0.33 -0.55 8.37 8.82 1gpmD1 LEU 13 HA -0.04 0.25 0.82 -0.75 4.35 4.63 1gpmD1 LEU 13 HB2 -0.04 -0.03 0.19 -0.04 1.64 1.72 1gpmD1 LEU 13 HB3 -0.16 -0.02 -0.05 -0.04 1.64 1.36 1gpmD1 LEU 13 HG -0.09 0.02 -0.12 -0.04 1.64 1.40 1gpmD1 LEU 13 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1gpmD1 LEU 13 HD23 0.01 0.03 -0.22 -0.04 0.89 0.67 1gpmD1 ASP 14 H -0.02 0.92 0.39 -0.55 8.40 9.15 1gpmD1 ASP 14 HA 0.04 -0.04 0.74 -0.75 4.63 4.62 1gpmD1 ASP 14 HB2 0.03 0.11 0.03 -0.04 2.71 2.84 1gpmD1 ASP 14 HB3 0.03 0.01 0.12 -0.04 2.70 2.82 1gpmD1 PHE 15 H 0.19 0.19 0.20 -0.55 8.34 8.36 1gpmD1 PHE 15 HA 0.06 0.17 0.82 -0.75 4.62 4.92 1gpmD1 PHE 15 HB2 -0.04 0.23 -0.24 -0.04 3.15 3.06 1gpmD1 PHE 15 HB3 -0.36 -0.06 -0.01 -0.04 3.06 2.59 1gpmD1 PHE 15 HD2 -0.31 0.00 -0.08 -0.04 7.28 6.85 1gpmD1 PHE 15 HE2 -0.12 -0.02 -0.29 -0.04 7.38 6.91 1gpmD1 PHE 15 HZ 0.08 -0.02 -0.19 -0.04 7.32 7.15 1gpmD1 GLY 16 H 0.11 0.00 -0.08 -0.55 8.43 7.92 1gpmD1 GLY 16 HA2 0.07 0.07 0.27 -0.51 4.01 3.90 1gpmD1 GLY 16 HA3 0.05 0.20 0.73 -0.51 4.01 4.48 1gpmD1 SER 17 H 0.11 0.14 -0.05 -0.55 8.46 8.11 1gpmD1 SER 17 HA 0.10 0.18 0.55 -0.75 4.49 4.58 1gpmD1 SER 17 HB2 0.16 -0.05 -0.40 -0.04 3.95 3.62 1gpmD1 SER 17 HB3 0.17 -0.04 -0.01 -0.04 3.93 4.01 1gpmD1 GLN 18 H 0.07 0.21 0.19 -0.55 8.47 8.39 1gpmD1 GLN 18 HA -0.01 0.15 0.44 -0.75 4.36 4.18 1gpmD1 GLN 18 HB2 -0.15 0.03 0.12 -0.04 2.15 2.10 1gpmD1 GLN 18 HB3 -0.04 0.08 0.15 -0.04 2.02 2.17 1gpmD1 GLN 18 HG2 -0.04 -0.06 0.16 -0.04 2.40 2.41 1gpmD1 GLN 18 HG3 -0.77 -0.02 -0.03 -0.04 2.39 1.54 1gpmD1 GLN 18 HE21 0.03 0.08 0.01 -0.04 6.97 7.05 1gpmD1 GLN 18 HE22 0.14 -0.03 0.04 -0.04 7.69 7.79 1gpmD1 TYR 19 H 0.15 0.02 -0.16 -0.55 8.29 7.75 1gpmD1 TYR 19 HA 0.01 0.17 0.37 -0.75 4.56 4.35 1gpmD1 TYR 19 HB2 0.03 -0.05 -0.01 -0.04 3.06 2.99 1gpmD1 TYR 19 HB3 0.02 0.01 0.01 -0.04 2.98 2.98 1gpmD1 TYR 19 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.04 1gpmD1 TYR 19 HE2 0.22 0.06 -0.02 -0.04 6.85 7.07 1gpmD1 THR 20 H 0.11 0.36 -0.54 -0.55 8.28 7.66 1gpmD1 THR 20 HA 0.10 0.04 0.29 -0.75 4.39 4.06 1gpmD1 THR 20 HB 0.06 0.12 0.04 -0.04 4.32 4.50 1gpmD1 THR 20 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 1gpmD1 GLN 21 H 0.02 0.26 -0.18 -0.55 8.47 8.03 1gpmD1 GLN 21 HA 0.01 0.10 0.41 -0.75 4.36 4.13 1gpmD1 GLN 21 HB2 -0.01 0.06 0.11 -0.04 2.15 2.27 1gpmD1 GLN 21 HB3 -0.05 0.03 -0.06 -0.04 2.02 1.90 1gpmD1 GLN 21 HG2 0.18 0.00 0.06 -0.04 2.40 2.60 1gpmD1 GLN 21 HG3 0.04 0.04 0.01 -0.04 2.39 2.44 1gpmD1 GLN 21 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 1gpmD1 GLN 21 HE22 -0.05 0.04 0.00 -0.04 7.69 7.64 1gpmD1 LEU 22 H 0.01 0.15 -0.35 -0.55 8.37 7.64 1gpmD1 LEU 22 HA -0.07 0.05 0.40 -0.75 4.35 3.98 1gpmD1 LEU 22 HB2 0.04 -0.03 0.08 -0.04 1.64 1.68 1gpmD1 LEU 22 HB3 0.14 0.13 0.09 -0.04 1.64 1.96 1gpmD1 LEU 22 HG 0.06 0.06 -0.09 -0.04 1.64 1.62 1gpmD1 LEU 22 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1gpmD1 LEU 22 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 1gpmD1 VAL 23 H 0.05 0.35 -0.27 -0.55 8.24 7.81 1gpmD1 VAL 23 HA 0.05 0.02 0.36 -0.75 4.13 3.81 1gpmD1 VAL 23 HB 0.04 0.18 0.10 -0.04 2.12 2.39 1gpmD1 VAL 23 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 1gpmD1 VAL 23 HG23 0.08 0.03 -0.04 -0.04 0.95 0.99 1gpmD1 ALA 24 H -0.02 0.37 -0.13 -0.55 8.40 8.07 1gpmD1 ALA 24 HA 0.02 0.08 0.31 -0.75 4.34 3.99 1gpmD1 ALA 24 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 1gpmD1 ARG 25 H -0.29 0.47 -0.19 -0.55 8.46 7.90 1gpmD1 ARG 25 HA -0.21 -0.00 0.38 -0.75 4.34 3.75 1gpmD1 ARG 25 HB2 -0.19 0.12 0.17 -0.04 1.90 1.96 1gpmD1 ARG 25 HB3 -0.13 -0.02 0.03 -0.04 1.80 1.64 1gpmD1 ARG 25 HG2 -0.84 -0.08 0.06 -0.04 1.67 0.77 1gpmD1 ARG 25 HG3 -0.90 0.18 0.07 -0.04 1.67 0.99 1gpmD1 ARG 25 HD2 -0.12 0.04 0.01 -0.04 3.22 3.11 1gpmD1 ARG 25 HD3 -0.18 -0.18 0.03 -0.04 3.22 2.85 1gpmD1 ARG 26 H -0.03 0.43 -0.28 -0.55 8.46 8.03 1gpmD1 ARG 26 HA 0.03 0.01 0.38 -0.75 4.34 4.00 1gpmD1 ARG 26 HB2 0.05 0.14 0.12 -0.04 1.90 2.17 1gpmD1 ARG 26 HB3 0.06 -0.04 -0.02 -0.04 1.80 1.76 1gpmD1 ARG 26 HG2 0.02 0.37 0.15 -0.04 1.67 2.16 1gpmD1 ARG 26 HG3 0.05 -0.13 0.03 -0.04 1.67 1.59 1gpmD1 ARG 26 HD2 0.04 -0.03 0.01 -0.04 3.22 3.21 1gpmD1 ARG 26 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1gpmD1 VAL 27 H 0.03 0.44 -0.17 -0.55 8.24 7.99 1gpmD1 VAL 27 HA 0.07 0.02 0.39 -0.75 4.13 3.85 1gpmD1 VAL 27 HB 0.01 0.12 0.06 -0.04 2.12 2.28 1gpmD1 VAL 27 HG13 0.03 0.03 -0.17 -0.04 0.97 0.81 1gpmD1 VAL 27 HG23 0.08 0.03 -0.06 -0.04 0.95 0.96 1gpmD1 ARG 28 H 0.05 0.33 -0.28 -0.55 8.46 8.01 1gpmD1 ARG 28 HA 0.12 0.31 0.53 -0.75 4.34 4.55 1gpmD1 ARG 28 HB2 0.17 0.04 0.16 -0.04 1.90 2.24 1gpmD1 ARG 28 HB3 0.40 -0.08 0.05 -0.04 1.80 2.13 1gpmD1 ARG 28 HG2 0.06 0.15 0.03 -0.04 1.67 1.86 1gpmD1 ARG 28 HG3 0.35 -0.17 -0.00 -0.04 1.67 1.81 1gpmD1 ARG 28 HD2 0.11 -0.08 0.05 -0.04 3.22 3.26 1gpmD1 ARG 28 HD3 -0.46 0.32 0.15 -0.04 3.22 3.19 1gpmD1 GLU 29 H 0.09 0.45 -0.07 -0.55 8.60 8.53 1gpmD1 GLU 29 HA 0.12 -0.01 0.41 -0.75 4.29 4.06 1gpmD1 GLU 29 HB2 0.06 0.18 0.20 -0.04 2.09 2.50 1gpmD1 GLU 29 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.96 1gpmD1 GLU 29 HG2 0.07 -0.06 0.03 -0.04 2.34 2.35 1gpmD1 GLU 29 HG3 0.06 0.16 0.02 -0.04 2.34 2.54 1gpmD1 LEU 30 H 0.09 0.36 -0.39 -0.55 8.37 7.88 1gpmD1 LEU 30 HA 0.07 0.03 0.52 -0.75 4.35 4.21 1gpmD1 LEU 30 HB2 0.07 0.12 -0.02 -0.04 1.64 1.78 1gpmD1 LEU 30 HB3 0.06 -0.04 0.05 -0.04 1.64 1.66 1gpmD1 LEU 30 HG 0.07 0.26 0.01 -0.04 1.64 1.94 1gpmD1 LEU 30 HD13 0.07 -0.05 -0.22 -0.04 0.93 0.70 1gpmD1 LEU 30 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1gpmD1 GLY 31 H 0.17 0.34 -0.74 -0.55 8.43 7.64 1gpmD1 GLY 31 HA2 0.25 0.29 0.25 -0.51 4.01 4.29 1gpmD1 GLY 31 HA3 0.14 0.00 0.38 -0.51 4.01 4.02 1gpmD1 VAL 32 H 0.13 0.47 0.13 -0.55 8.24 8.42 1gpmD1 VAL 32 HA 0.14 0.13 1.01 -0.75 4.13 4.67 1gpmD1 VAL 32 HB 0.04 -0.05 -0.06 -0.04 2.12 2.01 1gpmD1 VAL 32 HG13 0.05 0.06 -0.06 -0.04 0.97 0.98 1gpmD1 VAL 32 HG23 0.06 0.05 -0.40 -0.04 0.95 0.62 1gpmD1 TYR 33 H 0.02 0.30 0.24 -0.55 8.29 8.30 1gpmD1 TYR 33 HA -1.10 0.03 0.72 -0.75 4.56 3.46 1gpmD1 TYR 33 HB2 -0.85 0.02 0.15 -0.04 3.06 2.34 1gpmD1 TYR 33 HB3 -0.27 0.17 0.19 -0.04 2.98 3.03 1gpmD1 TYR 33 HD2 -1.25 0.02 -0.08 -0.04 7.15 5.79 1gpmD1 TYR 33 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.69 1gpmD1 CYS 34 H -1.13 0.25 0.23 -0.55 8.50 7.31 1gpmD1 CYS 34 HA -0.26 0.25 0.71 -0.75 4.58 4.53 1gpmD1 CYS 34 HB2 -0.12 0.04 0.02 -0.04 2.97 2.88 1gpmD1 CYS 34 HB3 -0.12 0.03 -0.23 -0.04 2.97 2.61 1gpmD1 GLU 35 H -0.29 0.45 0.33 -0.55 8.60 8.55 1gpmD1 GLU 35 HA -0.08 0.17 0.96 -0.75 4.29 4.58 1gpmD1 GLU 35 HB2 -0.68 0.03 0.07 -0.04 2.09 1.46 1gpmD1 GLU 35 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 1gpmD1 GLU 35 HG2 -0.04 0.01 0.05 -0.04 2.34 2.32 1gpmD1 GLU 35 HG3 -0.13 0.01 -0.28 -0.04 2.34 1.90 1gpmD1 LEU 36 H 0.36 0.21 0.14 -0.55 8.37 8.54 1gpmD1 LEU 36 HA 0.00 0.24 0.95 -0.75 4.35 4.79 1gpmD1 LEU 36 HB2 0.21 -0.03 0.01 -0.04 1.64 1.78 1gpmD1 LEU 36 HB3 0.09 0.00 0.16 -0.04 1.64 1.85 1gpmD1 LEU 36 HG 0.06 0.01 -0.07 -0.04 1.64 1.60 1gpmD1 LEU 36 HD13 0.09 -0.04 -0.13 -0.04 0.93 0.82 1gpmD1 LEU 36 HD23 0.04 0.02 -0.23 -0.04 0.89 0.67 1gpmD1 TRP 37 H 0.05 0.71 0.34 -0.55 7.97 8.53 1gpmD1 TRP 37 HA -0.10 0.23 0.98 -0.75 4.62 4.98 1gpmD1 TRP 37 HB2 -0.13 -0.00 -0.07 -0.04 3.23 2.98 1gpmD1 TRP 37 HB3 -0.13 0.03 0.05 -0.04 3.23 3.14 1gpmD1 TRP 37 HD1 -0.09 0.19 -0.74 -0.04 7.22 6.54 1gpmD1 TRP 37 HE1 -0.20 0.02 -0.12 -0.04 10.20 9.86 1gpmD1 TRP 37 HE3 -0.12 -0.00 -0.11 -0.04 7.59 7.32 1gpmD1 TRP 37 HZ2 -0.22 0.06 -0.08 -0.04 7.44 7.15 1gpmD1 TRP 37 HZ3 -0.04 -0.11 -0.31 -0.04 7.13 6.63 1gpmD1 TRP 37 HH2 0.02 0.17 -0.15 -0.04 7.19 7.19 1gpmD1 ALA 38 H 0.00 0.18 0.16 -0.55 8.40 8.20 1gpmD1 ALA 38 HA -0.03 0.07 0.61 -0.75 4.34 4.25 1gpmD1 ALA 38 HB3 -0.21 0.03 0.11 -0.04 1.41 1.30 1gpmD1 TRP 39 H 0.02 0.42 0.27 -0.55 7.97 8.13 1gpmD1 TRP 39 HA -0.25 0.04 0.35 -0.75 4.62 4.01 1gpmD1 TRP 39 HB2 -0.48 0.05 -0.04 -0.04 3.23 2.71 1gpmD1 TRP 39 HB3 -1.26 0.02 -0.07 -0.04 3.23 1.88 1gpmD1 TRP 39 HD1 -0.19 0.22 0.26 -0.04 7.22 7.46 1gpmD1 TRP 39 HE1 -0.01 0.00 0.01 -0.04 10.20 10.16 1gpmD1 TRP 39 HE3 0.08 0.20 -0.22 -0.04 7.59 7.61 1gpmD1 TRP 39 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 1gpmD1 TRP 39 HZ3 0.08 0.06 -0.03 -0.04 7.13 7.20 1gpmD1 TRP 39 HH2 0.05 0.06 -0.09 -0.04 7.19 7.17 1gpmD1 ASP 40 H -1.07 0.00 -0.37 -0.55 8.40 6.42 1gpmD1 ASP 40 HA -0.51 0.20 0.52 -0.75 4.63 4.08 1gpmD1 ASP 40 HB2 -0.68 0.03 0.13 -0.04 2.71 2.15 1gpmD1 ASP 40 HB3 -2.13 -0.02 0.05 -0.04 2.70 0.56 1gpmD1 VAL 41 H -0.05 0.49 -0.03 -0.55 8.24 8.10 1gpmD1 VAL 41 HA -0.11 0.15 0.84 -0.75 4.13 4.26 1gpmD1 VAL 41 HB 0.06 -0.09 0.08 -0.04 2.12 2.13 1gpmD1 VAL 41 HG13 -0.04 0.04 -0.13 -0.04 0.97 0.79 1gpmD1 VAL 41 HG23 0.21 0.03 -0.10 -0.04 0.95 1.05 1gpmD1 THR 42 H -0.02 0.09 0.17 -0.55 8.28 7.97 1gpmD1 THR 42 HA 0.03 0.25 0.78 -0.75 4.39 4.70 1gpmD1 THR 42 HB -0.00 -0.08 0.17 -0.04 4.32 4.37 1gpmD1 THR 42 HG23 -0.03 0.05 0.01 -0.04 1.22 1.21 1gpmD1 GLU 43 H 0.01 0.20 0.18 -0.55 8.60 8.44 1gpmD1 GLU 43 HA 0.02 0.11 0.35 -0.75 4.29 4.02 1gpmD1 GLU 43 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1gpmD1 GLU 43 HB3 -0.07 -0.01 0.15 -0.04 1.99 2.02 1gpmD1 GLU 43 HG2 -0.31 0.03 -0.32 -0.04 2.34 1.70 1gpmD1 GLU 43 HG3 -1.03 0.03 -0.02 -0.04 2.34 1.27 1gpmD1 ALA 44 H -0.03 0.05 -0.11 -0.55 8.40 7.76 1gpmD1 ALA 44 HA -0.05 0.14 0.38 -0.75 4.34 4.06 1gpmD1 ALA 44 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1gpmD1 GLN 45 H 0.03 0.01 -0.32 -0.55 8.47 7.65 1gpmD1 GLN 45 HA 0.08 0.11 0.40 -0.75 4.36 4.19 1gpmD1 GLN 45 HB2 0.12 0.09 0.10 -0.04 2.15 2.42 1gpmD1 GLN 45 HB3 -0.05 0.07 -0.01 -0.04 2.02 1.99 1gpmD1 GLN 45 HG2 -0.07 0.07 0.01 -0.04 2.40 2.36 1gpmD1 GLN 45 HG3 -0.03 -0.15 0.07 -0.04 2.39 2.23 1gpmD1 GLN 45 HE21 -0.34 0.04 0.01 -0.04 6.97 6.64 1gpmD1 GLN 45 HE22 -0.38 0.05 -0.00 -0.04 7.69 7.31 1gpmD1 ILE 46 H 0.21 0.32 -0.13 -0.55 8.25 8.10 1gpmD1 ILE 46 HA 0.31 0.04 0.32 -0.75 4.18 4.09 1gpmD1 ILE 46 HB 0.30 0.03 0.08 -0.04 1.89 2.25 1gpmD1 ILE 46 HG12 0.17 -0.00 -0.05 -0.04 1.49 1.56 1gpmD1 ILE 46 HG13 0.26 0.05 -0.01 -0.04 1.21 1.47 1gpmD1 ILE 46 HG23 0.21 0.01 -0.14 -0.04 0.93 0.97 1gpmD1 ILE 46 HD13 0.19 -0.02 -0.13 -0.04 0.88 0.88 1gpmD1 ARG 47 H 0.07 0.55 -0.14 -0.55 8.46 8.38 1gpmD1 ARG 47 HA 0.17 0.06 0.35 -0.75 4.34 4.16 1gpmD1 ARG 47 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 1gpmD1 ARG 47 HB3 0.01 0.00 -0.03 -0.04 1.80 1.75 1gpmD1 ARG 47 HG2 -0.08 0.04 0.02 -0.04 1.67 1.61 1gpmD1 ARG 47 HG3 -0.49 0.08 0.03 -0.04 1.67 1.25 1gpmD1 ARG 47 HD2 -0.17 -0.10 -0.08 -0.04 3.22 2.83 1gpmD1 ARG 47 HD3 -0.07 0.03 -0.03 -0.04 3.22 3.12 1gpmD1 ASP 48 H 0.14 0.37 -0.28 -0.55 8.40 8.08 1gpmD1 ASP 48 HA 0.09 -0.00 0.35 -0.75 4.63 4.31 1gpmD1 ASP 48 HB2 0.17 0.10 0.17 -0.04 2.71 3.12 1gpmD1 ASP 48 HB3 0.13 -0.05 0.02 -0.04 2.70 2.76 1gpmD1 PHE 49 H 0.38 0.32 -0.36 -0.55 8.34 8.13 1gpmD1 PHE 49 HA 0.15 -0.00 0.36 -0.75 4.62 4.37 1gpmD1 PHE 49 HB2 0.36 -0.09 0.03 -0.04 3.15 3.40 1gpmD1 PHE 49 HB3 0.00 0.10 0.06 -0.04 3.06 3.18 1gpmD1 PHE 49 HD2 0.03 0.00 -0.13 -0.04 7.28 7.15 1gpmD1 PHE 49 HE2 0.01 -0.04 -0.30 -0.04 7.38 7.01 1gpmD1 PHE 49 HZ -0.09 -0.05 -0.18 -0.04 7.32 6.96 1gpmD1 ASN 50 H 0.16 0.30 -0.17 -0.55 8.53 8.27 1gpmD1 ASN 50 HA 0.06 -0.01 0.32 -0.75 4.76 4.37 1gpmD1 ASN 50 HB2 -0.00 0.05 -0.22 -0.04 2.88 2.66 1gpmD1 ASN 50 HB3 -0.11 0.10 0.11 -0.04 2.79 2.85 1gpmD1 ASN 50 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.93 1gpmD1 ASN 50 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.68 1gpmD1 PRO 51 HA -0.07 0.18 0.57 -0.51 4.44 4.61 1gpmD1 PRO 51 HB2 0.10 0.10 0.02 -0.04 2.28 2.46 1gpmD1 PRO 51 HB3 0.33 -0.09 0.01 -0.04 2.02 2.22 1gpmD1 PRO 51 HG2 0.08 0.06 -0.05 -0.04 2.03 2.07 1gpmD1 PRO 51 HG3 0.10 -0.10 -0.04 -0.04 2.03 1.95 1gpmD1 PRO 51 HD2 0.15 0.06 0.09 -0.04 3.68 3.94 1gpmD1 PRO 51 HD3 0.28 0.08 -0.03 -0.04 3.65 3.94 1gpmD1 SER 52 H 0.02 0.74 0.47 -0.55 8.46 9.14 1gpmD1 SER 52 HA 0.02 0.13 0.69 -0.75 4.49 4.57 1gpmD1 SER 52 HB2 0.02 -0.06 0.07 -0.04 3.95 3.94 1gpmD1 SER 52 HB3 -0.01 0.14 0.12 -0.04 3.93 4.14 1gpmD1 GLY 53 H 0.06 0.21 0.18 -0.55 8.43 8.33 1gpmD1 GLY 53 HA2 0.08 0.29 0.58 -0.51 4.01 4.44 1gpmD1 GLY 53 HA3 0.04 -0.04 0.21 -0.51 4.01 3.71 1gpmD1 ILE 54 H 0.27 0.66 0.29 -0.55 8.25 8.92 1gpmD1 ILE 54 HA 0.05 0.24 1.15 -0.75 4.18 4.87 1gpmD1 ILE 54 HB -0.02 0.04 0.11 -0.04 1.89 1.99 1gpmD1 ILE 54 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.34 1gpmD1 ILE 54 HG13 0.03 0.02 -0.48 -0.04 1.21 0.74 1gpmD1 ILE 54 HG23 -0.07 -0.04 -0.15 -0.04 0.93 0.63 1gpmD1 ILE 54 HD13 -0.08 0.02 -0.06 -0.04 0.88 0.72 1gpmD1 ILE 55 H 0.01 0.72 0.44 -0.55 8.25 8.87 1gpmD1 ILE 55 HA -0.04 0.25 1.10 -0.75 4.18 4.74 1gpmD1 ILE 55 HB 0.01 -0.07 0.11 -0.04 1.89 1.91 1gpmD1 ILE 55 HG12 0.02 0.06 -0.11 -0.04 1.49 1.41 1gpmD1 ILE 55 HG13 0.18 0.03 -0.26 -0.04 1.21 1.12 1gpmD1 ILE 55 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.62 1gpmD1 ILE 55 HD13 0.14 -0.02 -0.13 -0.04 0.88 0.83 1gpmD1 LEU 56 H -0.09 0.68 0.34 -0.55 8.37 8.76 1gpmD1 LEU 56 HA 0.17 0.16 0.96 -0.75 4.35 4.88 1gpmD1 LEU 56 HB2 -0.01 -0.14 0.20 -0.04 1.64 1.64 1gpmD1 LEU 56 HB3 0.27 0.02 0.10 -0.04 1.64 1.99 1gpmD1 LEU 56 HG -0.04 0.02 -0.24 -0.04 1.64 1.34 1gpmD1 LEU 56 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.79 1gpmD1 LEU 56 HD23 0.08 0.03 -0.11 -0.04 0.89 0.85 1gpmD1 SER 57 H 0.24 0.57 0.27 -0.55 8.46 8.99 1gpmD1 SER 57 HA 0.03 0.09 0.71 -0.75 4.49 4.57 1gpmD1 SER 57 HB2 0.12 -0.21 0.20 -0.04 3.95 4.02 1gpmD1 SER 57 HB3 0.09 0.12 0.10 -0.04 3.93 4.20 1gpmD1 GLY 58 H 0.13 -0.01 0.16 -0.55 8.43 8.16 1gpmD1 GLY 58 HA2 0.07 0.04 0.79 -0.51 4.01 4.40 1gpmD1 GLY 58 HA3 0.13 -0.01 0.39 -0.51 4.01 4.00 1gpmD1 GLY 59 H 0.03 0.23 0.11 -0.55 8.43 8.25 1gpmD1 GLY 59 HA2 0.00 -0.05 0.01 -0.51 4.01 3.46 1gpmD1 GLY 59 HA3 -0.17 0.38 0.19 -0.51 4.01 3.90 1gpmD1 PRO 60 HA -0.02 0.04 0.40 -0.51 4.44 4.34 1gpmD1 PRO 60 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1gpmD1 PRO 60 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 1gpmD1 PRO 60 HG2 -0.05 0.02 0.11 -0.04 2.03 2.07 1gpmD1 PRO 60 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1gpmD1 PRO 60 HD2 -0.03 0.15 0.15 -0.04 3.68 3.91 1gpmD1 PRO 60 HD3 0.02 0.09 0.05 -0.04 3.65 3.76 1gpmD1 GLU 61 H -0.25 0.05 -0.27 -0.55 8.60 7.58 1gpmD1 GLU 61 HA -0.09 0.06 0.28 -0.75 4.29 3.79 1gpmD1 GLU 61 HB2 -0.55 0.03 -0.02 -0.04 2.09 1.50 1gpmD1 GLU 61 HB3 -0.16 -0.03 0.09 -0.04 1.99 1.85 1gpmD1 GLU 61 HG2 -0.15 -0.03 0.04 -0.04 2.34 2.16 1gpmD1 GLU 61 HG3 -0.15 0.06 0.03 -0.04 2.34 2.25 1gpmD1 SER 62 H -0.01 0.22 0.16 -0.55 8.46 8.28 1gpmD1 SER 62 HA 0.12 0.14 0.86 -0.75 4.49 4.86 1gpmD1 SER 62 HB2 -0.02 -0.11 0.05 -0.04 3.95 3.83 1gpmD1 SER 62 HB3 -0.01 0.18 -0.02 -0.04 3.93 4.04 1gpmD1 THR 63 H -0.07 0.13 0.06 -0.55 8.28 7.85 1gpmD1 THR 63 HA -0.06 0.17 0.23 -0.75 4.39 3.98 1gpmD1 THR 63 HB -0.22 0.12 -0.01 -0.04 4.32 4.17 1gpmD1 THR 63 HG23 -0.59 0.02 -0.13 -0.04 1.22 0.48 1gpmD1 THR 64 H -0.06 -0.15 -0.67 -0.55 8.28 6.85 1gpmD1 THR 64 HA -0.07 0.17 0.43 -0.75 4.39 4.17 1gpmD1 THR 64 HB -0.04 0.05 -0.01 -0.04 4.32 4.27 1gpmD1 THR 64 HG23 -0.10 -0.11 -0.04 -0.04 1.22 0.93 1gpmD1 GLU 65 H -0.02 0.24 -0.07 -0.55 8.60 8.19 1gpmD1 GLU 65 HA -0.01 0.01 0.46 -0.75 4.29 4.00 1gpmD1 GLU 65 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.08 1gpmD1 GLU 65 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.96 1gpmD1 GLU 65 HG2 0.00 -0.04 -0.16 -0.04 2.34 2.11 1gpmD1 GLU 65 HG3 -0.00 -0.07 0.08 -0.04 2.34 2.31 1gpmD1 GLU 66 H -0.00 0.05 0.13 -0.55 8.60 8.23 1gpmD1 GLU 66 HA -0.00 0.16 0.39 -0.75 4.29 4.08 1gpmD1 GLU 66 HB2 0.00 0.02 0.16 -0.04 2.09 2.23 1gpmD1 GLU 66 HB3 0.01 -0.13 0.18 -0.04 1.99 2.01 1gpmD1 GLU 66 HG2 0.02 0.03 -0.24 -0.04 2.34 2.11 1gpmD1 GLU 66 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 1gpmD1 ASN 67 H 0.02 0.04 -0.07 -0.55 8.53 7.96 1gpmD1 ASN 67 HA 0.04 0.22 0.55 -0.75 4.76 4.81 1gpmD1 ASN 67 HB2 0.04 -0.06 0.11 -0.04 2.88 2.93 1gpmD1 ASN 67 HB3 0.08 0.02 0.16 -0.04 2.79 3.00 1gpmD1 ASN 67 HD21 0.03 0.02 -0.01 -0.04 7.03 7.02 1gpmD1 ASN 67 HD22 0.03 -0.03 0.02 -0.04 7.74 7.71 1gpmD1 SER 68 H -0.01 0.63 -0.50 -0.55 8.46 8.03 1gpmD1 SER 68 HA -0.06 0.00 0.46 -0.75 4.49 4.14 1gpmD1 SER 68 HB2 -0.03 0.18 -0.03 -0.04 3.95 4.03 1gpmD1 SER 68 HB3 0.01 -0.07 -0.18 -0.04 3.93 3.65 1gpmD1 PRO 69 HA -1.51 0.04 0.33 -0.51 4.44 2.78 1gpmD1 PRO 69 HB2 -0.48 -0.03 -0.01 -0.04 2.28 1.72 1gpmD1 PRO 69 HB3 -2.57 0.00 0.02 -0.04 2.02 -0.57 1gpmD1 PRO 69 HG2 -0.45 -0.01 0.05 -0.04 2.03 1.58 1gpmD1 PRO 69 HG3 -0.48 0.07 0.05 -0.04 2.03 1.63 1gpmD1 PRO 69 HD2 -0.26 0.01 0.08 -0.04 3.68 3.46 1gpmD1 PRO 69 HD3 -0.18 0.14 0.19 -0.04 3.65 3.75 1gpmD1 ARG 70 H -0.20 0.22 0.15 -0.55 8.46 8.08 1gpmD1 ARG 70 HA 0.00 0.08 0.72 -0.75 4.34 4.39 1gpmD1 ARG 70 HB2 0.15 -0.05 0.04 -0.04 1.90 2.00 1gpmD1 ARG 70 HB3 0.12 0.07 -0.00 -0.04 1.80 1.95 1gpmD1 ARG 70 HG2 -0.02 0.23 -0.26 -0.04 1.67 1.58 1gpmD1 ARG 70 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.60 1gpmD1 ARG 70 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.17 1gpmD1 ARG 70 HD3 -0.09 0.01 0.09 -0.04 3.22 3.19 1gpmD1 ALA 71 H 0.22 0.10 0.01 -0.55 8.40 8.18 1gpmD1 ALA 71 HA 0.43 0.09 0.46 -0.75 4.34 4.57 1gpmD1 ALA 71 HB3 0.18 0.00 0.00 -0.04 1.41 1.56 1gpmD1 PRO 72 HA 0.18 0.05 0.50 -0.51 4.44 4.66 1gpmD1 PRO 72 HB2 0.13 -0.13 0.02 -0.04 2.28 2.27 1gpmD1 PRO 72 HB3 0.14 -0.01 0.12 -0.04 2.02 2.22 1gpmD1 PRO 72 HG2 0.13 -0.03 0.11 -0.04 2.03 2.20 1gpmD1 PRO 72 HG3 0.17 0.17 0.26 -0.04 2.03 2.59 1gpmD1 PRO 72 HD2 0.11 -0.00 0.22 -0.04 3.68 3.96 1gpmD1 PRO 72 HD3 0.25 0.24 0.34 -0.04 3.65 4.45 1gpmD1 GLN 73 H 0.17 0.15 0.18 -0.55 8.47 8.42 1gpmD1 GLN 73 HA 0.30 0.14 0.33 -0.75 4.36 4.38 1gpmD1 GLN 73 HB2 0.15 0.05 0.15 -0.04 2.15 2.47 1gpmD1 GLN 73 HB3 0.16 -0.08 0.08 -0.04 2.02 2.14 1gpmD1 GLN 73 HG2 0.18 -0.00 -0.14 -0.04 2.40 2.39 1gpmD1 GLN 73 HG3 0.17 0.07 0.05 -0.04 2.39 2.64 1gpmD1 GLN 73 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.99 1gpmD1 GLN 73 HE22 0.11 0.01 -0.05 -0.04 7.69 7.73 1gpmD1 TYR 74 H 0.24 0.02 -0.30 -0.55 8.29 7.69 1gpmD1 TYR 74 HA 0.08 0.10 0.30 -0.75 4.56 4.29 1gpmD1 TYR 74 HB2 0.06 -0.08 0.05 -0.04 3.06 3.05 1gpmD1 TYR 74 HB3 0.04 0.01 -0.09 -0.04 2.98 2.90 1gpmD1 TYR 74 HD2 0.06 -0.03 -0.10 -0.04 7.15 7.04 1gpmD1 TYR 74 HE2 0.06 0.08 -0.12 -0.04 6.85 6.83 1gpmD1 VAL 75 H -0.04 0.44 -0.40 -0.55 8.24 7.69 1gpmD1 VAL 75 HA -0.25 0.03 0.30 -0.75 4.13 3.46 1gpmD1 VAL 75 HB -0.64 0.19 -0.01 -0.04 2.12 1.61 1gpmD1 VAL 75 HG13 -0.77 -0.01 -0.21 -0.04 0.97 -0.07 1gpmD1 VAL 75 HG23 -0.11 -0.04 -0.00 -0.04 0.95 0.76 1gpmD1 PHE 76 H -0.16 0.38 -0.35 -0.55 8.34 7.66 1gpmD1 PHE 76 HA -0.22 0.16 0.47 -0.75 4.62 4.27 1gpmD1 PHE 76 HB2 0.05 0.08 0.03 -0.04 3.15 3.27 1gpmD1 PHE 76 HB3 0.16 -0.03 0.11 -0.04 3.06 3.26 1gpmD1 PHE 76 HD2 -0.40 0.06 -0.05 -0.04 7.28 6.84 1gpmD1 PHE 76 HE2 -0.13 -0.01 -0.13 -0.04 7.38 7.07 1gpmD1 PHE 76 HZ -0.10 -0.07 -0.14 -0.04 7.32 6.96 1gpmD1 GLU 77 H -0.11 0.57 -0.36 -0.55 8.60 8.16 1gpmD1 GLU 77 HA 0.11 0.19 0.90 -0.75 4.29 4.73 1gpmD1 GLU 77 HB2 0.09 -0.03 0.03 -0.04 2.09 2.14 1gpmD1 GLU 77 HB3 0.11 -0.03 0.12 -0.04 1.99 2.16 1gpmD1 GLU 77 HG2 0.15 0.04 -0.16 -0.04 2.34 2.33 1gpmD1 GLU 77 HG3 0.18 0.01 -0.26 -0.04 2.34 2.23 1gpmD1 ALA 78 H -0.28 0.28 -0.07 -0.55 8.40 7.80 1gpmD1 ALA 78 HA -0.37 0.07 0.48 -0.75 4.34 3.76 1gpmD1 ALA 78 HB3 -0.43 0.02 0.02 -0.04 1.41 0.98 1gpmD1 GLY 79 H 0.03 0.10 -0.28 -0.55 8.43 7.74 1gpmD1 GLY 79 HA2 0.04 -0.02 0.24 -0.51 4.01 3.76 1gpmD1 GLY 79 HA3 0.03 0.10 0.51 -0.51 4.01 4.14 1gpmD1 VAL 80 H 0.04 -0.02 -0.25 -0.55 8.24 7.46 1gpmD1 VAL 80 HA 0.04 0.25 0.91 -0.75 4.13 4.58 1gpmD1 VAL 80 HB 0.04 0.24 -0.08 -0.04 2.12 2.28 1gpmD1 VAL 80 HG13 0.03 0.10 -0.11 -0.04 0.97 0.94 1gpmD1 VAL 80 HG23 0.02 -0.05 -0.24 -0.04 0.95 0.63 1gpmD1 PRO 81 HA 0.30 0.26 0.65 -0.51 4.44 5.15 1gpmD1 PRO 81 HB2 -0.07 -0.11 -0.01 -0.04 2.28 2.04 1gpmD1 PRO 81 HB3 0.30 -0.03 0.09 -0.04 2.02 2.34 1gpmD1 PRO 81 HG2 -0.10 0.12 -0.13 -0.04 2.03 1.88 1gpmD1 PRO 81 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 1gpmD1 PRO 81 HD2 -0.02 0.32 0.35 -0.04 3.68 4.29 1gpmD1 PRO 81 HD3 0.02 0.17 0.25 -0.04 3.65 4.04 1gpmD1 VAL 82 H 0.45 0.60 0.43 -0.55 8.24 9.16 1gpmD1 VAL 82 HA 0.22 0.26 1.02 -0.75 4.13 4.88 1gpmD1 VAL 82 HB -0.31 -0.10 0.09 -0.04 2.12 1.76 1gpmD1 VAL 82 HG13 -0.19 -0.05 -0.19 -0.04 0.97 0.50 1gpmD1 VAL 82 HG23 -0.19 0.06 -0.19 -0.04 0.95 0.59 1gpmD1 PHE 83 H 0.05 0.65 0.38 -0.55 8.34 8.86 1gpmD1 PHE 83 HA -0.07 0.22 1.01 -0.75 4.62 5.03 1gpmD1 PHE 83 HB2 -1.91 0.06 -0.14 -0.04 3.15 1.12 1gpmD1 PHE 83 HB3 -0.83 -0.04 0.15 -0.04 3.06 2.31 1gpmD1 PHE 83 HD2 -0.30 0.05 -0.09 -0.04 7.28 6.90 1gpmD1 PHE 83 HE2 -0.12 -0.05 -0.17 -0.04 7.38 7.00 1gpmD1 PHE 83 HZ -0.13 -0.05 -0.14 -0.04 7.32 6.96 1gpmD1 GLY 84 H -0.00 0.80 0.43 -0.55 8.43 9.11 1gpmD1 GLY 84 HA2 -0.21 0.16 0.96 -0.51 4.01 4.41 1gpmD1 GLY 84 HA3 -0.14 0.07 0.05 -0.51 4.01 3.48 1gpmD1 VAL 85 H -0.26 0.81 0.33 -0.55 8.24 8.57 1gpmD1 VAL 85 HA -0.46 0.23 1.02 -0.75 4.13 4.16 1gpmD1 VAL 85 HB -0.18 -0.12 0.17 -0.04 2.12 1.95 1gpmD1 VAL 85 HG13 -0.29 0.02 -0.05 -0.04 0.97 0.60 1gpmD1 VAL 85 HG23 -0.54 0.04 -0.08 -0.04 0.95 0.33 1gpmD1 CYS 86 H -0.33 0.73 0.37 -0.55 8.50 8.72 1gpmD1 CYS 86 HA -0.24 0.14 0.48 -0.75 4.58 4.21 1gpmD1 CYS 86 HB2 -0.14 -0.06 0.10 -0.04 2.97 2.83 1gpmD1 CYS 86 HB3 -0.16 0.07 0.25 -0.04 2.97 3.08 1gpmD1 TYR 87 H -0.01 0.08 0.33 -0.55 8.29 8.14 1gpmD1 TYR 87 HA -0.24 -0.01 0.44 -0.75 4.56 3.99 1gpmD1 TYR 87 HB2 -0.17 0.11 0.23 -0.04 3.06 3.19 1gpmD1 TYR 87 HB3 -0.21 0.02 0.09 -0.04 2.98 2.85 1gpmD1 TYR 87 HD2 -0.58 0.09 -0.18 -0.04 7.15 6.44 1gpmD1 TYR 87 HE2 -0.54 -0.06 -0.33 -0.04 6.85 5.87 1gpmD1 GLY 88 H -0.10 0.55 -0.47 -0.55 8.43 7.86 1gpmD1 GLY 88 HA2 -0.29 0.05 0.29 -0.51 4.01 3.55 1gpmD1 GLY 88 HA3 -0.12 0.10 0.10 -0.51 4.01 3.58 1gpmD1 MET 89 H -0.23 0.30 -0.76 -0.55 8.47 7.23 1gpmD1 MET 89 HA -0.14 0.09 0.42 -0.75 4.52 4.13 1gpmD1 MET 89 HB2 -0.19 0.04 -0.06 -0.04 2.15 1.90 1gpmD1 MET 89 HB3 -0.20 0.14 -0.00 -0.04 2.03 1.92 1gpmD1 MET 89 HG2 -0.10 -0.01 -0.09 -0.04 2.63 2.38 1gpmD1 MET 89 HG3 -0.08 -0.12 -0.44 -0.04 2.56 1.88 1gpmD1 MET 89 HE3 0.01 0.01 -0.27 -0.04 2.10 1.81 1gpmD1 GLN 90 H -0.31 0.48 -0.12 -0.55 8.47 7.98 1gpmD1 GLN 90 HA -0.29 0.04 0.25 -0.75 4.36 3.60 1gpmD1 GLN 90 HB2 -0.54 0.06 0.17 -0.04 2.15 1.80 1gpmD1 GLN 90 HB3 -0.45 -0.05 -0.05 -0.04 2.02 1.44 1gpmD1 GLN 90 HG2 -0.26 0.00 -0.08 -0.04 2.40 2.02 1gpmD1 GLN 90 HG3 -0.26 0.08 -0.06 -0.04 2.39 2.11 1gpmD1 GLN 90 HE21 -0.21 -0.32 0.16 -0.04 6.97 6.56 1gpmD1 GLN 90 HE22 -0.27 0.10 0.02 -0.04 7.69 7.50 1gpmD1 THR 91 H -0.67 0.72 -0.07 -0.55 8.28 7.71 1gpmD1 THR 91 HA -0.41 0.02 0.35 -0.75 4.39 3.60 1gpmD1 THR 91 HB -0.94 0.04 0.07 -0.04 4.32 3.45 1gpmD1 THR 91 HG23 -0.33 0.01 -0.15 -0.04 1.22 0.71 1gpmD1 MET 92 H -0.24 0.23 -0.77 -0.55 8.47 7.14 1gpmD1 MET 92 HA -0.08 0.03 0.33 -0.75 4.52 4.05 1gpmD1 MET 92 HB2 0.00 0.12 0.09 -0.04 2.15 2.32 1gpmD1 MET 92 HB3 -0.14 0.19 0.13 -0.04 2.03 2.17 1gpmD1 MET 92 HG2 -0.17 -0.03 -0.28 -0.04 2.63 2.11 1gpmD1 MET 92 HG3 0.18 0.00 -0.07 -0.04 2.56 2.63 1gpmD1 MET 92 HE3 0.08 0.04 -0.13 -0.04 2.10 2.04 1gpmD1 ALA 93 H -0.28 0.51 -0.10 -0.55 8.40 7.99 1gpmD1 ALA 93 HA -0.44 -0.02 0.34 -0.75 4.34 3.46 1gpmD1 ALA 93 HB3 -0.30 0.03 0.04 -0.04 1.41 1.14 1gpmD1 MET 94 H -0.28 0.58 -0.14 -0.55 8.47 8.08 1gpmD1 MET 94 HA -0.20 0.18 0.20 -0.75 4.52 3.94 1gpmD1 MET 94 HB2 -0.27 0.02 0.04 -0.04 2.15 1.90 1gpmD1 MET 94 HB3 -0.21 0.05 0.12 -0.04 2.03 1.95 1gpmD1 MET 94 HG2 -0.18 -0.01 -0.05 -0.04 2.63 2.35 1gpmD1 MET 94 HG3 -0.14 0.05 -0.09 -0.04 2.56 2.34 1gpmD1 MET 94 HE3 -0.09 0.01 0.03 -0.04 2.10 2.01 1gpmD1 GLN 95 H -0.22 0.66 -0.07 -0.55 8.47 8.29 1gpmD1 GLN 95 HA -0.13 0.02 0.28 -0.75 4.36 3.78 1gpmD1 GLN 95 HB2 -0.28 0.09 0.08 -0.04 2.15 2.00 1gpmD1 GLN 95 HB3 -0.15 -0.05 0.05 -0.04 2.02 1.83 1gpmD1 GLN 95 HG2 -0.02 -0.03 0.05 -0.04 2.40 2.36 1gpmD1 GLN 95 HG3 -0.09 0.03 0.13 -0.04 2.39 2.41 1gpmD1 GLN 95 HE21 0.36 0.32 -0.10 -0.04 6.97 7.51 1gpmD1 GLN 95 HE22 0.20 -0.05 -0.02 -0.04 7.69 7.78 1gpmD1 LEU 96 H -0.33 0.36 -0.48 -0.55 8.37 7.38 1gpmD1 LEU 96 HA -0.21 0.17 0.98 -0.75 4.35 4.54 1gpmD1 LEU 96 HB2 -0.39 0.10 0.08 -0.04 1.64 1.39 1gpmD1 LEU 96 HB3 -0.15 -0.13 0.15 -0.04 1.64 1.48 1gpmD1 LEU 96 HG -0.90 -0.01 -0.16 -0.04 1.64 0.52 1gpmD1 LEU 96 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1gpmD1 LEU 96 HD23 -0.20 0.01 0.02 -0.04 0.89 0.68 1gpmD1 GLY 97 H -0.19 0.52 -0.08 -0.55 8.43 8.13 1gpmD1 GLY 97 HA2 -0.09 -0.00 0.30 -0.51 4.01 3.70 1gpmD1 GLY 97 HA3 -0.11 0.06 0.96 -0.51 4.01 4.42 1gpmD1 GLY 98 H -0.25 0.53 0.03 -0.55 8.43 8.20 1gpmD1 GLY 98 HA2 -0.16 0.04 -0.01 -0.51 4.01 3.37 1gpmD1 GLY 98 HA3 -0.26 -0.01 0.03 -0.51 4.01 3.27 1gpmD1 HIS 99 H -0.09 0.16 0.01 -0.55 8.41 7.94 1gpmD1 HIS 99 HA -0.12 0.24 0.89 -0.75 4.63 4.89 1gpmD1 HIS 99 HB2 -0.08 0.08 -0.13 -0.04 3.26 3.09 1gpmD1 HIS 99 HB3 -0.07 -0.10 -0.07 -0.04 3.20 2.91 1gpmD1 HIS 99 HD2 -0.06 0.06 0.02 -0.04 6.97 6.94 1gpmD1 HIS 99 HE1 -0.03 -0.06 -0.05 -0.04 7.75 7.57 1gpmD1 VAL 100 H -0.62 0.34 0.19 -0.55 8.24 7.60 1gpmD1 VAL 100 HA -0.20 0.17 0.89 -0.75 4.13 4.24 1gpmD1 VAL 100 HB -0.28 0.03 -0.08 -0.04 2.12 1.74 1gpmD1 VAL 100 HG13 -0.21 -0.04 -0.24 -0.04 0.97 0.43 1gpmD1 VAL 100 HG23 -0.25 0.01 -0.26 -0.04 0.95 0.41 1gpmD1 GLU 101 H -0.14 0.39 0.19 -0.55 8.60 8.49 1gpmD1 GLU 101 HA -0.15 0.05 0.59 -0.75 4.29 4.03 1gpmD1 GLU 101 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1gpmD1 GLU 101 HB3 -0.05 0.10 -0.06 -0.04 1.99 1.94 1gpmD1 GLU 101 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1gpmD1 GLU 101 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1gpmD1 ALA 102 H -0.06 0.13 0.11 -0.55 8.40 8.03 1gpmD1 ALA 102 HA -0.05 -0.04 0.40 -0.75 4.34 3.89 1gpmD1 ALA 102 HB3 -0.03 0.02 0.05 -0.04 1.41 1.42 1gpmD1 SER 103 H -0.02 0.31 0.22 -0.55 8.46 8.43 1gpmD1 SER 103 HA 0.01 0.08 0.68 -0.75 4.49 4.51 1gpmD1 SER 103 HB2 0.02 -0.01 -0.07 -0.04 3.95 3.85 1gpmD1 SER 103 HB3 0.02 0.28 0.06 -0.04 3.93 4.26 1gpmD1 ASN 104 H 0.01 0.10 0.16 -0.55 8.53 8.25 1gpmD1 ASN 104 HA 0.01 0.10 0.60 -0.75 4.76 4.72 1gpmD1 ASN 104 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 1gpmD1 ASN 104 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 1gpmD1 ASN 104 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1gpmD1 ASN 104 HD22 0.01 0.01 0.06 -0.04 7.74 7.77 1gpmD1 GLU 105 H 0.02 -0.01 0.08 -0.55 8.60 8.15 1gpmD1 GLU 105 HA 0.02 0.14 0.69 -0.75 4.29 4.39 1gpmD1 GLU 105 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 1gpmD1 GLU 105 HB3 0.02 0.07 0.03 -0.04 1.99 2.06 1gpmD1 GLU 105 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1gpmD1 GLU 105 HG3 0.02 0.05 -0.00 -0.04 2.34 2.36 1gpmD1 ARG 106 H 0.03 0.16 0.20 -0.55 8.46 8.31 1gpmD1 ARG 106 HA 0.06 0.34 1.00 -0.75 4.34 4.98 1gpmD1 ARG 106 HB2 0.03 -0.08 0.05 -0.04 1.90 1.86 1gpmD1 ARG 106 HB3 -0.01 0.04 0.05 -0.04 1.80 1.84 1gpmD1 ARG 106 HG2 0.01 0.24 -0.03 -0.04 1.67 1.85 1gpmD1 ARG 106 HG3 0.02 0.02 -0.37 -0.04 1.67 1.29 1gpmD1 ARG 106 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1gpmD1 ARG 106 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.07 1gpmD1 GLU 107 H 0.05 0.83 0.36 -0.55 8.60 9.29 1gpmD1 GLU 107 HA -0.00 0.13 0.84 -0.75 4.29 4.50 1gpmD1 GLU 107 HB2 -0.09 0.06 0.04 -0.04 2.09 2.06 1gpmD1 GLU 107 HB3 -0.02 -0.12 0.17 -0.04 1.99 1.98 1gpmD1 GLU 107 HG2 -0.11 0.01 -0.36 -0.04 2.34 1.84 1gpmD1 GLU 107 HG3 -0.09 0.03 -0.06 -0.04 2.34 2.18 1gpmD1 PHE 108 H 0.01 0.23 0.03 -0.55 8.34 8.06 1gpmD1 PHE 108 HA -0.30 0.38 0.84 -0.75 4.62 4.79 1gpmD1 PHE 108 HB2 -0.01 -0.00 -0.26 -0.04 3.15 2.84 1gpmD1 PHE 108 HB3 -0.02 -0.01 0.13 -0.04 3.06 3.12 1gpmD1 PHE 108 HD2 -0.24 0.10 0.01 -0.04 7.28 7.10 1gpmD1 PHE 108 HE2 0.35 -0.05 -0.05 -0.04 7.38 7.59 1gpmD1 PHE 108 HZ 0.43 -0.11 -0.02 -0.04 7.32 7.58 1gpmD1 GLY 109 H -0.66 0.66 0.27 -0.55 8.43 8.15 1gpmD1 GLY 109 HA2 -1.47 0.03 0.36 -0.51 4.01 2.43 1gpmD1 GLY 109 HA3 -0.36 0.11 0.53 -0.51 4.01 3.78 1gpmD1 TYR 110 H 0.09 0.14 0.20 -0.55 8.29 8.17 1gpmD1 TYR 110 HA 0.14 0.21 0.78 -0.75 4.56 4.92 1gpmD1 TYR 110 HB2 0.32 -0.00 0.12 -0.04 3.06 3.45 1gpmD1 TYR 110 HB3 0.11 -0.02 0.17 -0.04 2.98 3.20 1gpmD1 TYR 110 HD2 0.11 0.02 -0.08 -0.04 7.15 7.16 1gpmD1 TYR 110 HE2 0.04 -0.04 -0.04 -0.04 6.85 6.76 1gpmD1 ALA 111 H -0.55 0.67 0.47 -0.55 8.40 8.44 1gpmD1 ALA 111 HA -0.39 0.14 0.71 -0.75 4.34 4.04 1gpmD1 ALA 111 HB3 -0.20 -0.00 -0.08 -0.04 1.41 1.09 1gpmD1 GLN 112 H -0.22 0.23 0.18 -0.55 8.47 8.11 1gpmD1 GLN 112 HA -0.22 0.40 1.04 -0.75 4.36 4.83 1gpmD1 GLN 112 HB2 -0.10 -0.03 0.11 -0.04 2.15 2.09 1gpmD1 GLN 112 HB3 -0.07 0.01 -0.07 -0.04 2.02 1.85 1gpmD1 GLN 112 HG2 -0.05 0.01 -0.11 -0.04 2.40 2.21 1gpmD1 GLN 112 HG3 -0.15 -0.03 -0.24 -0.04 2.39 1.93 1gpmD1 GLN 112 HE21 0.06 0.04 -0.11 -0.04 6.97 6.93 1gpmD1 GLN 112 HE22 0.08 -0.04 -0.16 -0.04 7.69 7.53 1gpmD1 VAL 113 H -0.14 0.47 0.28 -0.55 8.24 8.30 1gpmD1 VAL 113 HA -0.06 0.26 1.00 -0.75 4.13 4.58 1gpmD1 VAL 113 HB -0.01 0.03 -0.15 -0.04 2.12 1.95 1gpmD1 VAL 113 HG13 -0.07 -0.02 -0.30 -0.04 0.97 0.54 1gpmD1 VAL 113 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.68 1gpmD1 GLU 114 H -0.03 0.67 0.35 -0.55 8.60 9.05 1gpmD1 GLU 114 HA -0.02 0.30 0.90 -0.75 4.29 4.71 1gpmD1 GLU 114 HB2 -0.02 -0.07 0.03 -0.04 2.09 1.98 1gpmD1 GLU 114 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 1gpmD1 GLU 114 HG2 -0.00 0.13 -0.35 -0.04 2.34 2.08 1gpmD1 GLU 114 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.23 1gpmD1 VAL 115 H 0.00 0.67 0.31 -0.55 8.24 8.67 1gpmD1 VAL 115 HA 0.03 0.14 0.81 -0.75 4.13 4.36 1gpmD1 VAL 115 HB 0.01 -0.01 0.21 -0.04 2.12 2.30 1gpmD1 VAL 115 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1gpmD1 VAL 115 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1gpmD1 VAL 116 H 0.03 0.56 0.30 -0.55 8.24 8.58 1gpmD1 VAL 116 HA 0.01 0.14 0.83 -0.75 4.13 4.36 1gpmD1 VAL 116 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 1gpmD1 VAL 116 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 1gpmD1 VAL 116 HG23 0.03 0.03 -0.37 -0.04 0.95 0.60 1gpmD1 ASN 117 H 0.04 0.36 0.16 -0.55 8.53 8.54 1gpmD1 ASN 117 HA 0.03 0.10 0.70 -0.75 4.76 4.83 1gpmD1 ASN 117 HB2 0.06 0.10 0.09 -0.04 2.88 3.08 1gpmD1 ASN 117 HB3 0.04 0.04 -0.00 -0.04 2.79 2.83 1gpmD1 ASN 117 HD21 0.04 -0.09 -0.01 -0.04 7.03 6.93 1gpmD1 ASN 117 HD22 0.05 0.34 -0.05 -0.04 7.74 8.05 1gpmD1 ASP 118 H 0.03 0.13 0.13 -0.55 8.40 8.14 1gpmD1 ASP 118 HA 0.03 0.08 0.54 -0.75 4.63 4.53 1gpmD1 ASP 118 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 1gpmD1 ASP 118 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 1gpmD1 SER 119 H 0.03 0.29 0.18 -0.55 8.46 8.42 1gpmD1 SER 119 HA 0.07 0.15 0.59 -0.75 4.49 4.54 1gpmD1 SER 119 HB2 0.10 0.18 -0.16 -0.04 3.95 4.03 1gpmD1 SER 119 HB3 0.07 0.00 -0.10 -0.04 3.93 3.86 1gpmD1 ALA 120 H 0.10 0.21 0.13 -0.55 8.40 8.29 1gpmD1 ALA 120 HA -0.01 0.12 0.42 -0.75 4.34 4.12 1gpmD1 ALA 120 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 1gpmD1 LEU 121 H -0.10 -0.03 -0.27 -0.55 8.37 7.43 1gpmD1 LEU 121 HA -0.25 0.16 0.28 -0.75 4.35 3.78 1gpmD1 LEU 121 HB2 -0.71 0.01 -0.01 -0.04 1.64 0.89 1gpmD1 LEU 121 HB3 -0.09 -0.06 -0.06 -0.04 1.64 1.39 1gpmD1 LEU 121 HG -0.13 0.02 -0.15 -0.04 1.64 1.34 1gpmD1 LEU 121 HD13 -0.65 0.02 -0.05 -0.04 0.93 0.21 1gpmD1 LEU 121 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 1gpmD1 VAL 122 H -0.01 0.05 -0.29 -0.55 8.24 7.44 1gpmD1 VAL 122 HA 0.01 0.32 0.98 -0.75 4.13 4.68 1gpmD1 VAL 122 HB 0.04 0.07 0.10 -0.04 2.12 2.30 1gpmD1 VAL 122 HG13 0.09 -0.03 -0.28 -0.04 0.97 0.71 1gpmD1 VAL 122 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.84 1gpmD1 ARG 123 H -0.01 0.31 -0.10 -0.55 8.46 8.11 1gpmD1 ARG 123 HA 0.01 -0.07 0.41 -0.75 4.34 3.94 1gpmD1 ARG 123 HB2 0.00 0.10 0.13 -0.04 1.90 2.09 1gpmD1 ARG 123 HB3 -0.01 0.08 0.12 -0.04 1.80 1.95 1gpmD1 ARG 123 HG2 0.00 0.04 -0.14 -0.04 1.67 1.52 1gpmD1 ARG 123 HG3 0.01 -0.06 0.02 -0.04 1.67 1.59 1gpmD1 ARG 123 HD2 -0.00 0.05 -0.04 -0.04 3.22 3.19 1gpmD1 ARG 123 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 1gpmD1 GLY 124 H 0.01 0.10 0.19 -0.55 8.43 8.18 1gpmD1 GLY 124 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1gpmD1 GLY 124 HA3 0.00 0.13 0.48 -0.51 4.01 4.11 1gpmD1 ILE 125 H 0.01 0.56 -0.28 -0.55 8.25 7.99 1gpmD1 ILE 125 HA 0.01 0.15 0.88 -0.75 4.18 4.46 1gpmD1 ILE 125 HB 0.02 0.03 0.07 -0.04 1.89 1.97 1gpmD1 ILE 125 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.27 1gpmD1 ILE 125 HG13 0.01 0.12 -0.41 -0.04 1.21 0.88 1gpmD1 ILE 125 HG23 0.03 -0.04 -0.18 -0.04 0.93 0.71 1gpmD1 ILE 125 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1gpmD1 GLU 126 H 0.01 0.35 0.14 -0.55 8.60 8.56 1gpmD1 GLU 126 HA 0.01 0.06 0.58 -0.75 4.29 4.18 1gpmD1 GLU 126 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1gpmD1 GLU 126 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 1gpmD1 GLU 126 HG2 0.01 -0.03 -0.32 -0.04 2.34 1.96 1gpmD1 GLU 126 HG3 0.01 0.03 -0.08 -0.04 2.34 2.25 1gpmD1 ASP 127 H 0.01 0.57 0.44 -0.55 8.40 8.87 1gpmD1 ASP 127 HA 0.02 0.22 0.98 -0.75 4.63 5.10 1gpmD1 ASP 127 HB2 0.03 -0.05 0.15 -0.04 2.71 2.79 1gpmD1 ASP 127 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 1gpmD1 ALA 128 H 0.01 0.38 0.29 -0.55 8.40 8.54 1gpmD1 ALA 128 HA 0.02 0.23 0.81 -0.75 4.34 4.64 1gpmD1 ALA 128 HB3 0.03 -0.01 -0.08 -0.04 1.41 1.31 1gpmD1 LEU 129 H 0.01 0.23 0.16 -0.55 8.37 8.22 1gpmD1 LEU 129 HA 0.00 0.32 0.90 -0.75 4.35 4.82 1gpmD1 LEU 129 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 1gpmD1 LEU 129 HB3 0.00 0.00 -0.03 -0.04 1.64 1.58 1gpmD1 LEU 129 HG 0.01 -0.06 -0.32 -0.04 1.64 1.23 1gpmD1 LEU 129 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1gpmD1 LEU 129 HD23 0.01 0.05 -0.25 -0.04 0.89 0.66 1gpmD1 THR 130 H 0.00 0.52 0.21 -0.55 8.28 8.46 1gpmD1 THR 130 HA 0.00 0.11 0.45 -0.75 4.39 4.20 1gpmD1 THR 130 HB -0.00 -0.30 0.13 -0.04 4.32 4.11 1gpmD1 THR 130 HG23 -0.00 -0.12 0.07 -0.04 1.22 1.13 1gpmD1 ALA 131 H -0.00 0.16 0.15 -0.55 8.40 8.16 1gpmD1 ALA 131 HA 0.00 0.17 0.50 -0.75 4.34 4.25 1gpmD1 ALA 131 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1gpmD1 ASP 132 H -0.00 -0.02 -0.25 -0.55 8.40 7.59 1gpmD1 ASP 132 HA 0.00 0.18 0.46 -0.75 4.63 4.52 1gpmD1 ASP 132 HB2 -0.00 -0.04 -0.11 -0.04 2.71 2.52 1gpmD1 ASP 132 HB3 -0.00 0.07 0.10 -0.04 2.70 2.84 1gpmD1 GLY 133 H 0.00 0.39 -0.75 -0.55 8.43 7.52 1gpmD1 GLY 133 HA2 0.00 0.06 0.20 -0.51 4.01 3.77 1gpmD1 GLY 133 HA3 0.00 0.10 0.18 -0.51 4.01 3.78 1gpmD1 LYS 134 H 0.00 -0.14 -0.17 -0.55 8.42 7.56 1gpmD1 LYS 134 HA 0.00 0.27 0.75 -0.75 4.32 4.59 1gpmD1 LYS 134 HB2 -0.00 -0.20 0.03 -0.04 1.87 1.65 1gpmD1 LYS 134 HB3 -0.00 0.15 0.00 -0.04 1.79 1.90 1gpmD1 LYS 134 HG2 0.00 0.10 -0.01 -0.04 1.46 1.51 1gpmD1 LYS 134 HG3 0.00 0.10 -0.23 -0.04 1.46 1.30 1gpmD1 LYS 134 HD2 -0.00 -0.19 -0.08 -0.04 1.69 1.38 1gpmD1 LYS 134 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 1gpmD1 LYS 134 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.97 1gpmD1 LYS 134 HE3 -0.00 0.09 -0.05 -0.04 2.99 2.99 1gpmD1 PRO 135 HA 0.00 0.20 0.67 -0.51 4.44 4.80 1gpmD1 PRO 135 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 1gpmD1 PRO 135 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1gpmD1 PRO 135 HG2 0.01 0.07 0.25 -0.04 2.03 2.32 1gpmD1 PRO 135 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1gpmD1 PRO 135 HD2 0.00 0.11 0.28 -0.04 3.68 4.04 1gpmD1 PRO 135 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1gpmD1 LEU 136 H 0.00 0.58 0.37 -0.55 8.37 8.78 1gpmD1 LEU 136 HA -0.02 0.37 0.98 -0.75 4.35 4.92 1gpmD1 LEU 136 HB2 0.00 -0.12 -0.14 -0.04 1.64 1.35 1gpmD1 LEU 136 HB3 -0.02 -0.04 -0.14 -0.04 1.64 1.40 1gpmD1 LEU 136 HG -0.00 0.09 -0.40 -0.04 1.64 1.28 1gpmD1 LEU 136 HD13 0.00 -0.02 -0.29 -0.04 0.93 0.58 1gpmD1 LEU 136 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 1gpmD1 LEU 137 H -0.07 0.48 0.32 -0.55 8.37 8.55 1gpmD1 LEU 137 HA -0.03 0.04 0.92 -0.75 4.35 4.52 1gpmD1 LEU 137 HB2 -0.17 -0.06 0.04 -0.04 1.64 1.41 1gpmD1 LEU 137 HB3 -0.14 0.00 -0.10 -0.04 1.64 1.37 1gpmD1 LEU 137 HG -0.02 0.02 -0.25 -0.04 1.64 1.35 1gpmD1 LEU 137 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1gpmD1 LEU 137 HD23 0.00 0.05 -0.15 -0.04 0.89 0.76 1gpmD1 ASP 138 H 0.00 0.15 0.15 -0.55 8.40 8.16 1gpmD1 ASP 138 HA -0.13 0.27 0.90 -0.75 4.63 4.92 1gpmD1 ASP 138 HB2 0.17 -0.11 0.27 -0.04 2.71 3.01 1gpmD1 ASP 138 HB3 0.64 0.11 0.12 -0.04 2.70 3.53 1gpmD1 VAL 139 H -0.27 0.67 0.33 -0.55 8.24 8.42 1gpmD1 VAL 139 HA 0.00 0.16 1.00 -0.75 4.13 4.55 1gpmD1 VAL 139 HB -0.46 -0.06 -0.15 -0.04 2.12 1.40 1gpmD1 VAL 139 HG13 -1.01 0.02 -0.40 -0.04 0.97 -0.46 1gpmD1 VAL 139 HG23 -0.27 0.01 -0.27 -0.04 0.95 0.38 1gpmD1 TRP 140 H 0.39 0.16 -0.05 -0.55 7.97 7.93 1gpmD1 TRP 140 HA 0.17 0.20 0.65 -0.75 4.62 4.88 1gpmD1 TRP 140 HB2 0.28 -0.03 -0.15 -0.04 3.23 3.29 1gpmD1 TRP 140 HB3 0.26 -0.06 0.18 -0.04 3.23 3.57 1gpmD1 TRP 140 HD1 0.33 -0.10 -0.04 -0.04 7.22 7.38 1gpmD1 TRP 140 HE1 -0.17 0.01 -0.07 -0.04 10.20 9.93 1gpmD1 TRP 140 HE3 0.10 0.05 -0.17 -0.04 7.59 7.53 1gpmD1 TRP 140 HZ2 -0.24 0.05 -0.10 -0.04 7.44 7.11 1gpmD1 TRP 140 HZ3 -0.14 -0.00 0.01 -0.04 7.13 6.96 1gpmD1 TRP 140 HH2 -0.13 0.06 -0.00 -0.04 7.19 7.07 1gpmD1 MET 141 H -0.18 0.55 0.14 -0.55 8.47 8.44 1gpmD1 MET 141 HA 0.02 0.04 0.57 -0.75 4.52 4.40 1gpmD1 MET 141 HB2 -0.14 0.00 -0.00 -0.04 2.15 1.96 1gpmD1 MET 141 HB3 -0.19 -0.04 -0.03 -0.04 2.03 1.72 1gpmD1 MET 141 HG2 -0.09 -0.01 -0.13 -0.04 2.63 2.36 1gpmD1 MET 141 HG3 -0.04 0.03 -0.10 -0.04 2.56 2.42 1gpmD1 MET 141 HE3 0.05 0.01 -0.12 -0.04 2.10 2.00 1gpmD1 SER 142 H -0.12 0.48 0.12 -0.55 8.46 8.39 1gpmD1 SER 142 HA -0.44 0.47 0.81 -0.75 4.49 4.58 1gpmD1 SER 142 HB2 -0.18 -0.05 -0.12 -0.04 3.95 3.57 1gpmD1 SER 142 HB3 -0.31 -0.12 0.16 -0.04 3.93 3.62 1gpmD1 HIS 143 H -0.05 0.26 0.03 -0.55 8.41 8.10 1gpmD1 HIS 143 HA -0.12 0.06 0.89 -0.75 4.63 4.70 1gpmD1 HIS 143 HB2 -0.09 -0.01 0.04 -0.04 3.26 3.17 1gpmD1 HIS 143 HB3 -0.09 -0.08 0.16 -0.04 3.20 3.15 1gpmD1 HIS 143 HD2 -0.05 0.02 -0.26 -0.04 6.97 6.63 1gpmD1 HIS 143 HE1 -0.02 -0.09 0.04 -0.04 7.75 7.64 1gpmD1 GLY 144 H -0.25 0.07 0.14 -0.55 8.43 7.85 1gpmD1 GLY 144 HA2 -0.04 0.14 0.86 -0.51 4.01 4.46 1gpmD1 GLY 144 HA3 -0.10 -0.03 0.40 -0.51 4.01 3.78 1gpmD1 ASP 145 H -0.18 -0.01 0.14 -0.55 8.40 7.80 1gpmD1 ASP 145 HA -0.09 0.18 0.58 -0.75 4.63 4.55 1gpmD1 ASP 145 HB2 -0.16 -0.07 0.03 -0.04 2.71 2.47 1gpmD1 ASP 145 HB3 -0.14 -0.02 -0.13 -0.04 2.70 2.37 1gpmD1 LYS 146 H -0.09 0.69 0.18 -0.55 8.42 8.64 1gpmD1 LYS 146 HA -0.09 0.17 0.95 -0.75 4.32 4.61 1gpmD1 LYS 146 HB2 0.02 0.05 0.16 -0.04 1.87 2.06 1gpmD1 LYS 146 HB3 0.08 0.03 -0.09 -0.04 1.79 1.77 1gpmD1 LYS 146 HG2 0.29 0.04 -0.13 -0.04 1.46 1.61 1gpmD1 LYS 146 HG3 0.09 -0.00 -0.16 -0.04 1.46 1.34 1gpmD1 LYS 146 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 1gpmD1 LYS 146 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.64 1gpmD1 LYS 146 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1gpmD1 LYS 146 HE3 0.06 -0.01 -0.00 -0.04 2.99 2.99 1gpmD1 VAL 147 H -0.04 0.20 0.09 -0.55 8.24 7.94 1gpmD1 VAL 147 HA -0.11 0.11 0.77 -0.75 4.13 4.15 1gpmD1 VAL 147 HB 0.09 -0.03 0.15 -0.04 2.12 2.29 1gpmD1 VAL 147 HG13 -0.26 0.01 -0.10 -0.04 0.97 0.58 1gpmD1 VAL 147 HG23 -0.16 -0.01 -0.05 -0.04 0.95 0.69 1gpmD1 THR 148 H 0.00 0.35 0.19 -0.55 8.28 8.27 1gpmD1 THR 148 HA 0.21 0.13 0.73 -0.75 4.39 4.70 1gpmD1 THR 148 HB 0.13 -0.01 0.06 -0.04 4.32 4.45 1gpmD1 THR 148 HG23 0.09 0.02 -0.13 -0.04 1.22 1.16 1gpmD1 ALA 149 H -0.12 0.45 0.09 -0.55 8.40 8.27 1gpmD1 ALA 149 HA -0.20 0.12 0.47 -0.75 4.34 3.98 1gpmD1 ALA 149 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 1gpmD1 ILE 150 H -0.35 0.28 0.13 -0.55 8.25 7.76 1gpmD1 ILE 150 HA -0.42 0.14 0.87 -0.75 4.18 4.01 1gpmD1 ILE 150 HB -0.34 0.02 -0.01 -0.04 1.89 1.53 1gpmD1 ILE 150 HG12 -0.36 -0.08 -0.06 -0.04 1.49 0.94 1gpmD1 ILE 150 HG13 -0.13 0.21 -0.24 -0.04 1.21 1.02 1gpmD1 ILE 150 HG23 -0.96 -0.02 -0.26 -0.04 0.93 -0.35 1gpmD1 ILE 150 HD13 0.09 -0.02 -0.34 -0.04 0.88 0.56 1gpmD1 PRO 151 HA -0.14 0.13 0.30 -0.51 4.44 4.21 1gpmD1 PRO 151 HB2 -0.19 -0.09 -0.05 -0.04 2.28 1.91 1gpmD1 PRO 151 HB3 -0.11 0.20 0.03 -0.04 2.02 2.10 1gpmD1 PRO 151 HG2 -0.87 0.09 -0.04 -0.04 2.03 1.16 1gpmD1 PRO 151 HG3 -0.38 0.03 -0.18 -0.04 2.03 1.47 1gpmD1 PRO 151 HD2 -0.92 0.06 0.09 -0.04 3.68 2.87 1gpmD1 PRO 151 HD3 -0.50 0.08 0.18 -0.04 3.65 3.37 1gpmD1 SER 152 H -0.02 0.20 0.16 -0.55 8.46 8.25 1gpmD1 SER 152 HA 0.01 0.12 0.39 -0.75 4.49 4.26 1gpmD1 SER 152 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 1gpmD1 SER 152 HB3 -0.01 0.03 0.14 -0.04 3.93 4.05 1gpmD1 ASP 153 H 0.13 0.05 -0.22 -0.55 8.40 7.81 1gpmD1 ASP 153 HA 0.02 0.17 0.69 -0.75 4.63 4.76 1gpmD1 ASP 153 HB2 -0.06 -0.06 0.15 -0.04 2.71 2.70 1gpmD1 ASP 153 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 1gpmD1 PHE 154 H 0.29 0.45 -0.47 -0.55 8.34 8.06 1gpmD1 PHE 154 HA -0.03 0.21 0.93 -0.75 4.62 4.97 1gpmD1 PHE 154 HB2 -0.06 0.13 -0.06 -0.04 3.15 3.11 1gpmD1 PHE 154 HB3 -0.03 -0.06 -0.06 -0.04 3.06 2.88 1gpmD1 PHE 154 HD2 -0.03 -0.13 -0.32 -0.04 7.28 6.76 1gpmD1 PHE 154 HE2 0.04 0.01 -0.23 -0.04 7.38 7.16 1gpmD1 PHE 154 HZ 0.30 0.05 -0.14 -0.04 7.32 7.49 1gpmD1 ILE 155 H 0.10 0.52 0.40 -0.55 8.25 8.71 1gpmD1 ILE 155 HA 0.10 0.19 0.87 -0.75 4.18 4.59 1gpmD1 ILE 155 HB 0.06 0.05 0.08 -0.04 1.89 2.04 1gpmD1 ILE 155 HG12 0.03 0.03 0.09 -0.04 1.49 1.60 1gpmD1 ILE 155 HG13 0.08 -0.04 -0.41 -0.04 1.21 0.80 1gpmD1 ILE 155 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 1gpmD1 ILE 155 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.83 1gpmD1 THR 156 H 0.14 0.17 0.14 -0.55 8.28 8.18 1gpmD1 THR 156 HA 0.23 0.09 0.79 -0.75 4.39 4.75 1gpmD1 THR 156 HB 0.10 -0.02 0.11 -0.04 4.32 4.47 1gpmD1 THR 156 HG23 0.08 -0.02 0.03 -0.04 1.22 1.27 1gpmD1 VAL 157 H 0.15 0.69 0.37 -0.55 8.24 8.91 1gpmD1 VAL 157 HA 0.08 0.17 0.84 -0.75 4.13 4.48 1gpmD1 VAL 157 HB 0.15 -0.03 -0.18 -0.04 2.12 2.02 1gpmD1 VAL 157 HG13 0.10 0.02 -0.18 -0.04 0.97 0.88 1gpmD1 VAL 157 HG23 0.12 0.02 -0.29 -0.04 0.95 0.76 1gpmD1 ALA 158 H 0.11 0.32 0.34 -0.55 8.40 8.63 1gpmD1 ALA 158 HA 0.04 0.36 0.93 -0.75 4.34 4.91 1gpmD1 ALA 158 HB3 0.08 -0.03 -0.21 -0.04 1.41 1.21 1gpmD1 SER 159 H 0.00 0.54 0.35 -0.55 8.46 8.81 1gpmD1 SER 159 HA -0.02 0.07 0.78 -0.75 4.49 4.56 1gpmD1 SER 159 HB2 -0.05 -0.04 -0.02 -0.04 3.95 3.80 1gpmD1 SER 159 HB3 -0.10 0.04 0.13 -0.04 3.93 3.97 1gpmD1 THR 160 H -0.06 0.74 0.20 -0.55 8.28 8.62 1gpmD1 THR 160 HA -0.05 0.13 0.70 -0.75 4.39 4.40 1gpmD1 THR 160 HB -0.05 -0.03 -0.19 -0.04 4.32 4.02 1gpmD1 THR 160 HG23 -0.07 -0.02 -0.26 -0.04 1.22 0.84 1gpmD1 GLU 161 H -0.06 0.16 0.12 -0.55 8.60 8.28 1gpmD1 GLU 161 HA -0.06 0.13 0.42 -0.75 4.29 4.02 1gpmD1 GLU 161 HB2 -0.05 0.03 0.14 -0.04 2.09 2.17 1gpmD1 GLU 161 HB3 -0.06 -0.07 0.18 -0.04 1.99 2.00 1gpmD1 GLU 161 HG2 -0.05 0.03 -0.21 -0.04 2.34 2.07 1gpmD1 GLU 161 HG3 -0.05 0.03 0.02 -0.04 2.34 2.31 1gpmD1 SER 162 H -0.08 0.06 -0.08 -0.55 8.46 7.82 1gpmD1 SER 162 HA -0.10 0.16 0.32 -0.75 4.49 4.12 1gpmD1 SER 162 HB2 -0.14 -0.02 0.02 -0.04 3.95 3.77 1gpmD1 SER 162 HB3 -0.16 0.05 0.13 -0.04 3.93 3.91 1gpmD1 CYS 163 H -0.08 0.41 -1.16 -0.55 8.50 7.11 1gpmD1 CYS 163 HA -0.01 0.13 0.45 -0.75 4.58 4.40 1gpmD1 CYS 163 HB2 -0.08 0.20 -0.30 -0.04 2.97 2.74 1gpmD1 CYS 163 HB3 -0.02 -0.14 -0.12 -0.04 2.97 2.65 1gpmD1 PRO 164 HA -0.23 0.04 0.54 -0.51 4.44 4.28 1gpmD1 PRO 164 HB2 -0.92 0.04 -0.02 -0.04 2.28 1.34 1gpmD1 PRO 164 HB3 -0.29 0.04 0.13 -0.04 2.02 1.85 1gpmD1 PRO 164 HG2 -0.19 0.08 0.05 -0.04 2.03 1.93 1gpmD1 PRO 164 HG3 -0.13 0.08 0.05 -0.04 2.03 1.99 1gpmD1 PRO 164 HD2 -0.00 0.10 0.12 -0.04 3.68 3.86 1gpmD1 PRO 164 HD3 -0.09 0.22 0.11 -0.04 3.65 3.85 1gpmD1 PHE 165 H 0.01 0.12 -0.37 -0.55 8.34 7.55 1gpmD1 PHE 165 HA 0.03 0.25 0.92 -0.75 4.62 5.07 1gpmD1 PHE 165 HB2 -0.02 -0.01 0.06 -0.04 3.15 3.14 1gpmD1 PHE 165 HB3 -0.01 -0.02 -0.03 -0.04 3.06 2.96 1gpmD1 PHE 165 HD2 0.01 0.13 -0.09 -0.04 7.28 7.29 1gpmD1 PHE 165 HE2 0.01 0.05 -0.25 -0.04 7.38 7.15 1gpmD1 PHE 165 HZ -0.00 0.04 -0.11 -0.04 7.32 7.20 1gpmD1 ALA 166 H 0.07 0.43 -0.07 -0.55 8.40 8.28 1gpmD1 ALA 166 HA 0.12 0.01 0.48 -0.75 4.34 4.20 1gpmD1 ALA 166 HB3 0.12 0.01 -0.21 -0.04 1.41 1.28 1gpmD1 ILE 167 H 0.15 0.40 0.11 -0.55 8.25 8.37 1gpmD1 ILE 167 HA 0.12 0.37 0.90 -0.75 4.18 4.82 1gpmD1 ILE 167 HB 0.17 -0.16 0.03 -0.04 1.89 1.90 1gpmD1 ILE 167 HG12 0.32 0.05 -0.05 -0.04 1.49 1.77 1gpmD1 ILE 167 HG13 0.34 -0.15 -0.54 -0.04 1.21 0.82 1gpmD1 ILE 167 HG23 0.19 0.03 -0.10 -0.04 0.93 1.01 1gpmD1 ILE 167 HD13 0.31 0.01 -0.18 -0.04 0.88 0.97 1gpmD1 MET 168 H 0.16 0.61 0.35 -0.55 8.47 9.04 1gpmD1 MET 168 HA 0.20 0.25 1.02 -0.75 4.52 5.24 1gpmD1 MET 168 HB2 0.19 0.07 0.02 -0.04 2.15 2.39 1gpmD1 MET 168 HB3 0.12 -0.03 -0.15 -0.04 2.03 1.93 1gpmD1 MET 168 HG2 0.11 -0.06 -0.02 -0.04 2.63 2.63 1gpmD1 MET 168 HG3 0.41 0.02 -0.38 -0.04 2.56 2.58 1gpmD1 MET 168 HE3 -0.26 0.00 -0.18 -0.04 2.10 1.63 1gpmD1 ALA 169 H 0.19 0.54 0.35 -0.55 8.40 8.93 1gpmD1 ALA 169 HA 0.04 0.28 0.76 -0.75 4.34 4.67 1gpmD1 ALA 169 HB3 0.15 0.00 -0.02 -0.04 1.41 1.50 1gpmD1 ASN 170 H -0.50 0.65 0.11 -0.55 8.53 8.24 1gpmD1 ASN 170 HA -0.50 0.27 0.79 -0.75 4.76 4.57 1gpmD1 ASN 170 HB2 -2.36 0.06 -0.09 -0.04 2.88 0.45 1gpmD1 ASN 170 HB3 -0.91 -0.05 0.21 -0.04 2.79 2.00 1gpmD1 ASN 170 HD21 -0.27 0.03 0.00 -0.04 7.03 6.75 1gpmD1 ASN 170 HD22 -0.52 -0.00 -0.10 -0.04 7.74 7.07 1gpmD1 GLU 171 H -0.17 0.24 0.02 -0.55 8.60 8.16 1gpmD1 GLU 171 HA -0.08 0.06 0.50 -0.75 4.29 4.02 1gpmD1 GLU 171 HB2 -0.06 0.04 0.09 -0.04 2.09 2.12 1gpmD1 GLU 171 HB3 -0.01 0.07 0.06 -0.04 1.99 2.08 1gpmD1 GLU 171 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 1gpmD1 GLU 171 HG3 0.02 0.10 0.05 -0.04 2.34 2.46 1gpmD1 GLU 172 H -0.19 0.04 -0.22 -0.55 8.60 7.69 1gpmD1 GLU 172 HA -0.11 0.12 0.40 -0.75 4.29 3.95 1gpmD1 GLU 172 HB2 -0.13 -0.04 0.11 -0.04 2.09 1.99 1gpmD1 GLU 172 HB3 -0.19 -0.00 0.06 -0.04 1.99 1.82 1gpmD1 GLU 172 HG2 -0.08 0.03 0.06 -0.04 2.34 2.31 1gpmD1 GLU 172 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.22 1gpmD1 LYS 173 H -0.40 -0.00 -0.13 -0.55 8.42 7.34 1gpmD1 LYS 173 HA -0.31 0.21 0.60 -0.75 4.32 4.07 1gpmD1 LYS 173 HB2 -1.06 -0.08 0.04 -0.04 1.87 0.72 1gpmD1 LYS 173 HB3 -1.39 0.10 0.06 -0.04 1.79 0.52 1gpmD1 LYS 173 HG2 -0.34 -0.12 -0.02 -0.04 1.46 0.94 1gpmD1 LYS 173 HG3 -0.40 0.02 0.01 -0.04 1.46 1.06 1gpmD1 LYS 173 HD2 -0.22 0.08 0.00 -0.04 1.69 1.51 1gpmD1 LYS 173 HD3 -0.22 0.08 -0.20 -0.04 1.68 1.30 1gpmD1 LYS 173 HE2 -0.13 -0.07 -0.04 -0.04 2.99 2.71 1gpmD1 LYS 173 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.87 1gpmD1 ARG 174 H -0.31 0.15 -0.33 -0.55 8.46 7.42 1gpmD1 ARG 174 HA -0.25 -0.08 0.30 -0.75 4.34 3.55 1gpmD1 ARG 174 HB2 0.05 0.29 -0.10 -0.04 1.90 2.10 1gpmD1 ARG 174 HB3 0.20 -0.10 0.19 -0.04 1.80 2.05 1gpmD1 ARG 174 HG2 0.10 -0.11 0.02 -0.04 1.67 1.63 1gpmD1 ARG 174 HG3 -0.04 0.10 -0.27 -0.04 1.67 1.43 1gpmD1 ARG 174 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 1gpmD1 ARG 174 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1gpmD1 PHE 175 H -0.42 0.23 0.09 -0.55 8.34 7.68 1gpmD1 PHE 175 HA -0.03 0.33 0.96 -0.75 4.62 5.13 1gpmD1 PHE 175 HB2 -0.21 -0.15 0.05 -0.04 3.15 2.80 1gpmD1 PHE 175 HB3 0.22 -0.01 -0.03 -0.04 3.06 3.20 1gpmD1 PHE 175 HD2 0.18 0.03 -0.37 -0.04 7.28 7.07 1gpmD1 PHE 175 HE2 0.12 0.11 -0.01 -0.04 7.38 7.56 1gpmD1 PHE 175 HZ 0.13 0.28 0.07 -0.04 7.32 7.76 1gpmD1 TYR 176 H 0.27 0.68 0.42 -0.55 8.29 9.11 1gpmD1 TYR 176 HA 0.21 0.20 0.95 -0.75 4.56 5.17 1gpmD1 TYR 176 HB2 0.27 -0.03 0.03 -0.04 3.06 3.29 1gpmD1 TYR 176 HB3 0.17 -0.04 0.06 -0.04 2.98 3.13 1gpmD1 TYR 176 HD2 0.17 0.04 -0.10 -0.04 7.15 7.23 1gpmD1 TYR 176 HE2 0.12 -0.00 -0.09 -0.04 6.85 6.84 1gpmD1 GLY 177 H 0.26 0.56 0.35 -0.55 8.43 9.06 1gpmD1 GLY 177 HA2 -0.01 0.26 0.98 -0.51 4.01 4.73 1gpmD1 GLY 177 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 1gpmD1 VAL 178 H -0.25 0.64 0.45 -0.55 8.24 8.52 1gpmD1 VAL 178 HA -0.14 0.36 1.09 -0.75 4.13 4.68 1gpmD1 VAL 178 HB -1.48 -0.06 0.10 -0.04 2.12 0.65 1gpmD1 VAL 178 HG13 0.06 0.01 -0.17 -0.04 0.97 0.82 1gpmD1 VAL 178 HG23 -0.64 0.02 0.08 -0.04 0.95 0.37 1gpmD1 GLN 179 H -0.11 0.58 0.27 -0.55 8.47 8.66 1gpmD1 GLN 179 HA -0.21 0.06 1.02 -0.75 4.36 4.48 1gpmD1 GLN 179 HB2 0.06 -0.00 0.17 -0.04 2.15 2.33 1gpmD1 GLN 179 HB3 -0.03 -0.04 0.22 -0.04 2.02 2.12 1gpmD1 GLN 179 HG2 -0.11 -0.07 -0.19 -0.04 2.40 1.99 1gpmD1 GLN 179 HG3 0.02 0.35 0.09 -0.04 2.39 2.80 1gpmD1 GLN 179 HE21 -0.04 -0.13 0.03 -0.04 6.97 6.79 1gpmD1 GLN 179 HE22 0.06 0.40 0.02 -0.04 7.69 8.14 1gpmD1 PHE 180 H -0.66 0.22 -0.23 -0.55 8.34 7.12 1gpmD1 PHE 180 HA -0.15 0.13 0.74 -0.75 4.62 4.58 1gpmD1 PHE 180 HB2 0.05 -0.03 -0.23 -0.04 3.15 2.90 1gpmD1 PHE 180 HB3 -0.03 0.02 -0.28 -0.04 3.06 2.73 1gpmD1 PHE 180 HD2 0.04 -0.01 -0.38 -0.04 7.28 6.89 1gpmD1 PHE 180 HE2 0.07 0.04 -0.19 -0.04 7.38 7.26 1gpmD1 PHE 180 HZ 0.08 0.07 -0.15 -0.04 7.32 7.28 1gpmD1 HIS 181 H 0.37 0.57 0.17 -0.55 8.41 8.98 1gpmD1 HIS 181 HA -0.01 0.21 0.91 -0.75 4.63 4.99 1gpmD1 HIS 181 HB2 0.25 0.06 0.20 -0.04 3.26 3.73 1gpmD1 HIS 181 HB3 -0.06 -0.10 0.02 -0.04 3.20 3.01 1gpmD1 HIS 181 HD2 0.16 0.14 -0.09 -0.04 6.97 7.13 1gpmD1 HIS 181 HE1 -0.00 -0.12 -0.04 -0.04 7.75 7.54 1gpmD1 PRO 182 HA 0.29 0.09 0.48 -0.51 4.44 4.78 1gpmD1 PRO 182 HB2 0.21 0.14 -0.04 -0.04 2.28 2.56 1gpmD1 PRO 182 HB3 0.30 0.03 0.02 -0.04 2.02 2.34 1gpmD1 PRO 182 HG2 0.11 0.01 -0.02 -0.04 2.03 2.08 1gpmD1 PRO 182 HG3 0.13 0.11 -0.03 -0.04 2.03 2.20 1gpmD1 PRO 182 HD2 -0.06 0.04 0.26 -0.04 3.68 3.88 1gpmD1 PRO 182 HD3 -0.15 0.24 0.07 -0.04 3.65 3.78 1gpmD1 GLU 183 H 0.13 0.03 -0.29 -0.55 8.60 7.92 1gpmD1 GLU 183 HA 0.09 0.17 0.37 -0.75 4.29 4.16 1gpmD1 GLU 183 HB2 0.07 0.09 -0.12 -0.04 2.09 2.09 1gpmD1 GLU 183 HB3 0.09 0.00 -0.04 -0.04 1.99 2.00 1gpmD1 GLU 183 HG2 0.06 0.05 -0.38 -0.04 2.34 2.03 1gpmD1 GLU 183 HG3 0.14 0.00 -0.16 -0.04 2.34 2.28 1gpmD1 VAL 184 H 0.12 0.18 -0.44 -0.55 8.24 7.55 1gpmD1 VAL 184 HA -0.04 0.16 0.74 -0.75 4.13 4.24 1gpmD1 VAL 184 HB 0.11 0.11 0.10 -0.04 2.12 2.40 1gpmD1 VAL 184 HG13 -0.42 -0.16 -0.06 -0.04 0.97 0.29 1gpmD1 VAL 184 HG23 -0.11 -0.00 -0.05 -0.04 0.95 0.74 1gpmD1 THR 185 H -0.20 0.17 0.13 -0.55 8.28 7.82 1gpmD1 THR 185 HA -0.03 0.22 0.35 -0.75 4.39 4.17 1gpmD1 THR 185 HB -0.08 0.05 0.07 -0.04 4.32 4.32 1gpmD1 THR 185 HG23 -0.06 0.02 0.03 -0.04 1.22 1.17 1gpmD1 HIS 186 H -0.34 -0.01 -0.39 -0.55 8.41 7.13 1gpmD1 HIS 186 HA -0.03 0.11 0.31 -0.75 4.63 4.27 1gpmD1 HIS 186 HB2 -0.14 -0.06 -0.11 -0.04 3.26 2.92 1gpmD1 HIS 186 HB3 0.21 0.00 -0.07 -0.04 3.20 3.29 1gpmD1 HIS 186 HD2 -2.18 -0.02 -0.03 -0.04 6.97 4.69 1gpmD1 HIS 186 HE1 -0.28 0.05 -0.03 -0.04 7.75 7.45 1gpmD1 THR 187 H 0.15 0.38 -0.52 -0.55 8.28 7.74 1gpmD1 THR 187 HA 0.18 0.20 0.80 -0.75 4.39 4.82 1gpmD1 THR 187 HB 0.20 0.27 0.23 -0.04 4.32 4.98 1gpmD1 THR 187 HG23 0.15 -0.05 -0.12 -0.04 1.22 1.16 1gpmD1 ARG 188 H 0.13 0.34 0.04 -0.55 8.46 8.42 1gpmD1 ARG 188 HA 0.07 0.15 0.35 -0.75 4.34 4.15 1gpmD1 ARG 188 HB2 0.09 0.04 0.17 -0.04 1.90 2.15 1gpmD1 ARG 188 HB3 0.06 -0.16 0.19 -0.04 1.80 1.85 1gpmD1 ARG 188 HG2 0.04 -0.00 0.03 -0.04 1.67 1.70 1gpmD1 ARG 188 HG3 0.04 0.02 -0.27 -0.04 1.67 1.41 1gpmD1 ARG 188 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 1gpmD1 ARG 188 HD3 0.04 0.04 0.07 -0.04 3.22 3.33 1gpmD1 GLN 189 H 0.05 0.09 -0.11 -0.55 8.47 7.95 1gpmD1 GLN 189 HA 0.05 0.25 0.93 -0.75 4.36 4.83 1gpmD1 GLN 189 HB2 0.04 -0.02 0.02 -0.04 2.15 2.15 1gpmD1 GLN 189 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 1gpmD1 GLN 189 HG2 0.03 0.09 -0.10 -0.04 2.40 2.38 1gpmD1 GLN 189 HG3 0.03 -0.06 -0.13 -0.04 2.39 2.19 1gpmD1 GLN 189 HE21 0.02 0.05 0.05 -0.04 6.97 7.05 1gpmD1 GLN 189 HE22 0.02 -0.08 -0.27 -0.04 7.69 7.32 1gpmD1 GLY 190 H 0.09 0.64 -0.51 -0.55 8.43 8.11 1gpmD1 GLY 190 HA2 0.18 -0.07 0.32 -0.51 4.01 3.93 1gpmD1 GLY 190 HA3 0.15 0.35 0.40 -0.51 4.01 4.39 1gpmD1 MET 191 H 0.07 0.22 -0.12 -0.55 8.47 8.10 1gpmD1 MET 191 HA 0.08 0.06 0.30 -0.75 4.52 4.20 1gpmD1 MET 191 HB2 0.05 0.05 0.07 -0.04 2.15 2.28 1gpmD1 MET 191 HB3 0.05 0.02 -0.03 -0.04 2.03 2.03 1gpmD1 MET 191 HG2 0.04 0.04 -0.05 -0.04 2.63 2.63 1gpmD1 MET 191 HG3 0.05 -0.00 -0.07 -0.04 2.56 2.50 1gpmD1 MET 191 HE3 0.05 0.05 -0.03 -0.04 2.10 2.14 1gpmD1 ARG 192 H 0.05 0.12 -0.32 -0.55 8.46 7.75 1gpmD1 ARG 192 HA 0.03 0.08 0.48 -0.75 4.34 4.17 1gpmD1 ARG 192 HB2 0.03 -0.00 0.06 -0.04 1.90 1.94 1gpmD1 ARG 192 HB3 0.04 0.06 0.07 -0.04 1.80 1.92 1gpmD1 ARG 192 HG2 0.02 0.04 -0.18 -0.04 1.67 1.51 1gpmD1 ARG 192 HG3 0.01 -0.04 0.05 -0.04 1.67 1.66 1gpmD1 ARG 192 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 1gpmD1 ARG 192 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 1gpmD1 MET 193 H 0.07 0.39 -0.31 -0.55 8.47 8.07 1gpmD1 MET 193 HA 0.00 0.17 0.51 -0.75 4.52 4.45 1gpmD1 MET 193 HB2 0.14 0.11 0.19 -0.04 2.15 2.54 1gpmD1 MET 193 HB3 0.12 -0.08 -0.08 -0.04 2.03 1.94 1gpmD1 MET 193 HG2 0.06 0.06 -0.03 -0.04 2.63 2.67 1gpmD1 MET 193 HG3 0.09 0.04 -0.04 -0.04 2.56 2.60 1gpmD1 MET 193 HE3 0.09 -0.00 -0.24 -0.04 2.10 1.91 1gpmD1 LEU 194 H 0.09 0.50 -0.08 -0.55 8.37 8.33 1gpmD1 LEU 194 HA 0.10 -0.01 0.41 -0.75 4.35 4.09 1gpmD1 LEU 194 HB2 0.10 0.14 0.09 -0.04 1.64 1.93 1gpmD1 LEU 194 HB3 0.12 -0.00 -0.09 -0.04 1.64 1.63 1gpmD1 LEU 194 HG 0.18 0.01 -0.11 -0.04 1.64 1.68 1gpmD1 LEU 194 HD13 0.11 -0.02 -0.22 -0.04 0.93 0.75 1gpmD1 LEU 194 HD23 0.24 -0.02 -0.08 -0.04 0.89 0.98 1gpmD1 GLU 195 H 0.05 0.54 -0.18 -0.55 8.60 8.46 1gpmD1 GLU 195 HA 0.04 0.05 0.37 -0.75 4.29 3.99 1gpmD1 GLU 195 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 1gpmD1 GLU 195 HB3 0.02 0.06 0.11 -0.04 1.99 2.13 1gpmD1 GLU 195 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.13 1gpmD1 GLU 195 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1gpmD1 ARG 196 H -0.00 0.46 -0.35 -0.55 8.46 8.02 1gpmD1 ARG 196 HA -0.04 -0.01 0.41 -0.75 4.34 3.94 1gpmD1 ARG 196 HB2 -0.03 0.12 0.18 -0.04 1.90 2.13 1gpmD1 ARG 196 HB3 -0.08 0.12 0.21 -0.04 1.80 2.01 1gpmD1 ARG 196 HG2 -0.08 0.14 0.07 -0.04 1.67 1.76 1gpmD1 ARG 196 HG3 -0.11 -0.14 -0.14 -0.04 1.67 1.24 1gpmD1 ARG 196 HD2 -0.05 0.02 0.05 -0.04 3.22 3.19 1gpmD1 ARG 196 HD3 -0.05 -0.11 0.11 -0.04 3.22 3.12 1gpmD1 PHE 197 H 0.01 0.40 -0.28 -0.55 8.34 7.92 1gpmD1 PHE 197 HA -0.23 -0.01 0.32 -0.75 4.62 3.95 1gpmD1 PHE 197 HB2 -0.58 -0.01 0.04 -0.04 3.15 2.56 1gpmD1 PHE 197 HB3 -0.19 0.04 0.14 -0.04 3.06 3.00 1gpmD1 PHE 197 HD2 -0.15 -0.03 -0.16 -0.04 7.28 6.90 1gpmD1 PHE 197 HE2 0.19 0.02 -0.29 -0.04 7.38 7.25 1gpmD1 PHE 197 HZ 0.14 0.10 -0.38 -0.04 7.32 7.14 1gpmD1 VAL 198 H 0.14 0.59 0.01 -0.55 8.24 8.43 1gpmD1 VAL 198 HA -0.18 0.03 0.32 -0.75 4.13 3.54 1gpmD1 VAL 198 HB 0.05 0.04 0.04 -0.04 2.12 2.22 1gpmD1 VAL 198 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 1gpmD1 VAL 198 HG23 0.25 -0.01 -0.02 -0.04 0.95 1.12 1gpmD1 ARG 199 H -0.04 0.53 -0.16 -0.55 8.46 8.24 1gpmD1 ARG 199 HA -0.07 0.18 0.64 -0.75 4.34 4.33 1gpmD1 ARG 199 HB2 -0.01 -0.07 0.07 -0.04 1.90 1.85 1gpmD1 ARG 199 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.79 1gpmD1 ARG 199 HG2 -0.02 -0.11 -0.06 -0.04 1.67 1.45 1gpmD1 ARG 199 HG3 -0.04 0.11 0.04 -0.04 1.67 1.74 1gpmD1 ARG 199 HD2 0.00 -0.08 0.02 -0.04 3.22 3.12 1gpmD1 ARG 199 HD3 0.01 0.01 -0.12 -0.04 3.22 3.08 1gpmD1 ASP 200 H -0.08 0.32 0.04 -0.55 8.40 8.13 1gpmD1 ASP 200 HA -0.07 0.12 0.68 -0.75 4.63 4.61 1gpmD1 ASP 200 HB2 -0.07 0.16 0.27 -0.04 2.71 3.03 1gpmD1 ASP 200 HB3 -0.06 -0.05 0.05 -0.04 2.70 2.60 1gpmD1 ILE 201 H -0.15 0.55 0.21 -0.55 8.25 8.31 1gpmD1 ILE 201 HA -0.09 0.01 0.40 -0.75 4.18 3.75 1gpmD1 ILE 201 HB -0.31 0.09 0.19 -0.04 1.89 1.82 1gpmD1 ILE 201 HG12 -0.04 -0.07 -0.03 -0.04 1.49 1.31 1gpmD1 ILE 201 HG13 -0.11 0.03 -0.01 -0.04 1.21 1.07 1gpmD1 ILE 201 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 1gpmD1 ILE 201 HD13 -0.31 -0.05 -0.28 -0.04 0.88 0.21 1gpmD1 CYS 202 H -0.33 0.45 -0.22 -0.55 8.50 7.86 1gpmD1 CYS 202 HA -0.19 0.16 0.62 -0.75 4.58 4.42 1gpmD1 CYS 202 HB2 -0.28 0.24 0.06 -0.04 2.97 2.95 1gpmD1 CYS 202 HB3 -0.18 -0.05 -0.06 -0.04 2.97 2.64 1gpmD1 GLN 203 H -0.15 0.08 -0.78 -0.55 8.47 7.07 1gpmD1 GLN 203 HA -0.12 0.19 0.32 -0.75 4.36 4.00 1gpmD1 GLN 203 HB2 -0.12 0.21 -0.11 -0.04 2.15 2.10 1gpmD1 GLN 203 HB3 -0.13 -0.15 0.25 -0.04 2.02 1.95 1gpmD1 GLN 203 HG2 -0.07 -0.05 0.05 -0.04 2.40 2.29 1gpmD1 GLN 203 HG3 -0.08 0.16 -0.15 -0.04 2.39 2.28 1gpmD1 GLN 203 HE21 -0.03 -0.07 0.02 -0.04 6.97 6.85 1gpmD1 GLN 203 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.60 1gpmD1 CYS 204 H -0.16 0.28 0.00 -0.55 8.50 8.08 1gpmD1 CYS 204 HA -0.51 0.06 0.75 -0.75 4.58 4.13 1gpmD1 CYS 204 HB2 -0.08 0.15 -0.06 -0.04 2.97 2.95 1gpmD1 CYS 204 HB3 -0.01 0.01 -0.13 -0.04 2.97 2.80 1gpmD1 GLU 205 H -0.10 0.09 0.18 -0.55 8.60 8.23 1gpmD1 GLU 205 HA 0.00 0.09 0.53 -0.75 4.29 4.16 1gpmD1 GLU 205 HB2 0.22 -0.04 0.08 -0.04 2.09 2.30 1gpmD1 GLU 205 HB3 0.08 -0.02 -0.05 -0.04 1.99 1.96 1gpmD1 GLU 205 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 1gpmD1 GLU 205 HG3 0.03 0.09 0.03 -0.04 2.34 2.44 1gpmD1 ALA 206 H 0.05 0.11 0.07 -0.55 8.40 8.08 1gpmD1 ALA 206 HA 0.11 0.45 0.82 -0.75 4.34 4.96 1gpmD1 ALA 206 HB3 0.06 -0.01 0.16 -0.04 1.41 1.58 1gpmD1 LEU 207 H 0.15 0.38 0.05 -0.55 8.37 8.40 1gpmD1 LEU 207 HA 0.06 0.15 0.87 -0.75 4.35 4.67 1gpmD1 LEU 207 HB2 0.12 0.09 0.03 -0.04 1.64 1.83 1gpmD1 LEU 207 HB3 0.06 -0.08 0.06 -0.04 1.64 1.63 1gpmD1 LEU 207 HG 0.11 0.01 -0.20 -0.04 1.64 1.52 1gpmD1 LEU 207 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 1gpmD1 LEU 207 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 1gpmD1 TRP 208 H 0.31 0.55 0.03 -0.55 7.97 8.31 1gpmD1 TRP 208 HA -0.02 0.03 0.52 -0.75 4.62 4.40 1gpmD1 TRP 208 HB2 0.06 0.04 -0.10 -0.04 3.23 3.18 1gpmD1 TRP 208 HB3 0.06 -0.04 -0.38 -0.04 3.23 2.83 1gpmD1 TRP 208 HD1 0.08 0.10 -0.02 -0.04 7.22 7.34 1gpmD1 TRP 208 HE1 0.13 -0.12 -0.05 -0.04 10.20 10.12 1gpmD1 TRP 208 HE3 -0.19 0.15 -0.08 -0.04 7.59 7.43 1gpmD1 TRP 208 HZ2 0.13 -0.05 -0.13 -0.04 7.44 7.35 1gpmD1 TRP 208 HZ3 -0.93 -0.01 -0.13 -0.04 7.13 6.01 1gpmD1 TRP 208 HH2 0.06 -0.03 -0.08 -0.04 7.19 7.10 1gpmD1 THR 209 H -0.14 0.39 0.07 -0.55 8.28 8.05 1gpmD1 THR 209 HA -0.05 0.31 0.85 -0.75 4.39 4.75 1gpmD1 THR 209 HB -0.03 -0.03 0.05 -0.04 4.32 4.28 1gpmD1 THR 209 HG23 0.03 0.03 -0.29 -0.04 1.22 0.96 1gpmD1 PRO 210 HA -0.17 0.05 0.34 -0.51 4.44 4.15 1gpmD1 PRO 210 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 1gpmD1 PRO 210 HB3 -0.04 0.04 -0.07 -0.04 2.02 1.90 1gpmD1 PRO 210 HG2 0.00 0.08 0.05 -0.04 2.03 2.12 1gpmD1 PRO 210 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1gpmD1 PRO 210 HD2 -0.03 0.11 0.18 -0.04 3.68 3.91 1gpmD1 PRO 210 HD3 -0.02 0.26 0.21 -0.04 3.65 4.04 1gpmD1 ALA 211 H -0.07 0.13 -0.21 -0.55 8.40 7.71 1gpmD1 ALA 211 HA -0.06 0.14 0.44 -0.75 4.34 4.10 1gpmD1 ALA 211 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1gpmD1 LYS 212 H -0.11 0.11 -0.11 -0.55 8.42 7.77 1gpmD1 LYS 212 HA -0.08 0.07 0.48 -0.75 4.32 4.04 1gpmD1 LYS 212 HB2 -0.13 0.02 0.25 -0.04 1.87 1.97 1gpmD1 LYS 212 HB3 -0.09 0.02 0.11 -0.04 1.79 1.78 1gpmD1 LYS 212 HG2 -0.05 -0.11 0.07 -0.04 1.46 1.33 1gpmD1 LYS 212 HG3 -0.03 0.10 0.11 -0.04 1.46 1.60 1gpmD1 LYS 212 HD2 -0.04 0.03 0.05 -0.04 1.69 1.70 1gpmD1 LYS 212 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1gpmD1 LYS 212 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1gpmD1 LYS 212 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1gpmD1 ILE 213 H -0.29 0.62 -0.11 -0.55 8.25 7.92 1gpmD1 ILE 213 HA -0.43 0.03 0.40 -0.75 4.18 3.42 1gpmD1 ILE 213 HB -0.37 0.09 0.02 -0.04 1.89 1.59 1gpmD1 ILE 213 HG12 -1.95 -0.02 -0.08 -0.04 1.49 -0.60 1gpmD1 ILE 213 HG13 -0.83 0.07 -0.05 -0.04 1.21 0.35 1gpmD1 ILE 213 HG23 -0.37 -0.02 -0.15 -0.04 0.93 0.35 1gpmD1 ILE 213 HD13 -0.95 -0.03 -0.39 -0.04 0.88 -0.54 1gpmD1 ILE 214 H -0.15 0.41 -0.26 -0.55 8.25 7.69 1gpmD1 ILE 214 HA -0.09 -0.00 0.42 -0.75 4.18 3.75 1gpmD1 ILE 214 HB -0.07 0.15 0.20 -0.04 1.89 2.13 1gpmD1 ILE 214 HG12 -0.06 -0.06 0.02 -0.04 1.49 1.36 1gpmD1 ILE 214 HG13 -0.09 0.11 0.12 -0.04 1.21 1.30 1gpmD1 ILE 214 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.74 1gpmD1 ILE 214 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 1gpmD1 ASP 215 H -0.08 0.40 -0.12 -0.55 8.40 8.05 1gpmD1 ASP 215 HA -0.05 0.04 0.39 -0.75 4.63 4.26 1gpmD1 ASP 215 HB2 -0.06 0.08 0.19 -0.04 2.71 2.88 1gpmD1 ASP 215 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 1gpmD1 ASP 216 H -0.09 0.66 -0.07 -0.55 8.40 8.35 1gpmD1 ASP 216 HA -0.02 0.03 0.42 -0.75 4.63 4.30 1gpmD1 ASP 216 HB2 -0.06 0.02 0.15 -0.04 2.71 2.77 1gpmD1 ASP 216 HB3 -0.10 0.08 0.18 -0.04 2.70 2.81 1gpmD1 ALA 217 H -0.07 0.61 -0.21 -0.55 8.40 8.18 1gpmD1 ALA 217 HA -0.02 -0.03 0.40 -0.75 4.34 3.94 1gpmD1 ALA 217 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1gpmD1 VAL 218 H -0.05 0.67 0.01 -0.55 8.24 8.33 1gpmD1 VAL 218 HA -0.05 -0.02 0.37 -0.75 4.13 3.68 1gpmD1 VAL 218 HB -0.04 0.07 0.15 -0.04 2.12 2.27 1gpmD1 VAL 218 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1gpmD1 VAL 218 HG23 -0.04 0.06 0.04 -0.04 0.95 0.98 1gpmD1 ALA 219 H -0.04 0.55 -0.28 -0.55 8.40 8.09 1gpmD1 ALA 219 HA -0.03 0.02 0.38 -0.75 4.34 3.96 1gpmD1 ALA 219 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1gpmD1 ARG 220 H -0.03 0.53 -0.06 -0.55 8.46 8.33 1gpmD1 ARG 220 HA -0.05 0.03 0.46 -0.75 4.34 4.02 1gpmD1 ARG 220 HB2 -0.03 0.07 0.16 -0.04 1.90 2.05 1gpmD1 ARG 220 HB3 -0.05 -0.07 0.05 -0.04 1.80 1.69 1gpmD1 ARG 220 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.57 1gpmD1 ARG 220 HG3 -0.00 0.39 0.12 -0.04 1.67 2.14 1gpmD1 ARG 220 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1gpmD1 ARG 220 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1gpmD1 ILE 221 H -0.07 0.62 -0.09 -0.55 8.25 8.16 1gpmD1 ILE 221 HA -0.16 -0.03 0.33 -0.75 4.18 3.56 1gpmD1 ILE 221 HB -0.08 0.16 0.14 -0.04 1.89 2.08 1gpmD1 ILE 221 HG12 -0.10 -0.10 -0.04 -0.04 1.49 1.21 1gpmD1 ILE 221 HG13 -0.07 0.08 0.01 -0.04 1.21 1.19 1gpmD1 ILE 221 HG23 -0.12 -0.00 -0.22 -0.04 0.93 0.55 1gpmD1 ILE 221 HD13 -0.05 -0.02 -0.18 -0.04 0.88 0.59 1gpmD1 ARG 222 H -0.07 0.58 -0.08 -0.55 8.46 8.33 1gpmD1 ARG 222 HA -0.08 0.06 0.44 -0.75 4.34 4.02 1gpmD1 ARG 222 HB2 -0.04 0.08 0.19 -0.04 1.90 2.09 1gpmD1 ARG 222 HB3 -0.04 -0.07 0.08 -0.04 1.80 1.73 1gpmD1 ARG 222 HG2 -0.05 0.08 0.09 -0.04 1.67 1.75 1gpmD1 ARG 222 HG3 -0.05 0.12 0.17 -0.04 1.67 1.87 1gpmD1 ARG 222 HD2 -0.03 -0.08 0.00 -0.04 3.22 3.07 1gpmD1 ARG 222 HD3 -0.03 -0.09 0.06 -0.04 3.22 3.12 1gpmD1 GLU 223 H -0.06 0.48 -0.23 -0.55 8.60 8.24 1gpmD1 GLU 223 HA -0.03 -0.01 0.36 -0.75 4.29 3.86 1gpmD1 GLU 223 HB2 -0.05 0.08 0.18 -0.04 2.09 2.25 1gpmD1 GLU 223 HB3 -0.03 -0.08 0.02 -0.04 1.99 1.86 1gpmD1 GLU 223 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 1gpmD1 GLU 223 HG3 -0.03 0.08 0.09 -0.04 2.34 2.44 1gpmD1 GLN 224 H -0.14 0.41 -0.29 -0.55 8.47 7.90 1gpmD1 GLN 224 HA -0.11 0.05 0.65 -0.75 4.36 4.20 1gpmD1 GLN 224 HB2 -0.17 -0.04 0.08 -0.04 2.15 1.97 1gpmD1 GLN 224 HB3 -0.33 0.05 0.16 -0.04 2.02 1.86 1gpmD1 GLN 224 HG2 -1.05 0.02 -0.23 -0.04 2.40 1.10 1gpmD1 GLN 224 HG3 -0.25 -0.05 0.04 -0.04 2.39 2.09 1gpmD1 GLN 224 HE21 -0.07 0.16 0.19 -0.04 6.97 7.21 1gpmD1 GLN 224 HE22 -0.12 -0.06 -0.02 -0.04 7.69 7.46 1gpmD1 VAL 225 H -0.26 0.66 0.04 -0.55 8.24 8.13 1gpmD1 VAL 225 HA -0.40 0.08 0.67 -0.75 4.13 3.73 1gpmD1 VAL 225 HB -0.25 0.13 -0.02 -0.04 2.12 1.95 1gpmD1 VAL 225 HG13 -0.07 -0.03 -0.33 -0.04 0.97 0.50 1gpmD1 VAL 225 HG23 -0.98 -0.05 -0.15 -0.04 0.95 -0.26 1gpmD1 GLY 226 H -0.06 0.56 0.14 -0.55 8.43 8.52 1gpmD1 GLY 226 HA2 0.00 0.06 0.39 -0.51 4.01 3.96 1gpmD1 GLY 226 HA3 0.05 -0.06 0.48 -0.51 4.01 3.96 1gpmD1 ASP 227 H 0.07 0.07 0.26 -0.55 8.40 8.25 1gpmD1 ASP 227 HA 0.04 0.25 0.84 -0.75 4.63 5.00 1gpmD1 ASP 227 HB2 0.04 -0.06 0.10 -0.04 2.71 2.76 1gpmD1 ASP 227 HB3 0.04 -0.01 0.15 -0.04 2.70 2.83 1gpmD1 ASP 228 H 0.16 0.40 0.01 -0.55 8.40 8.43 1gpmD1 ASP 228 HA 0.14 -0.03 0.46 -0.75 4.63 4.44 1gpmD1 ASP 228 HB2 0.64 0.10 0.09 -0.04 2.71 3.50 1gpmD1 ASP 228 HB3 0.37 -0.05 0.11 -0.04 2.70 3.09 1gpmD1 LYS 229 H 0.13 0.17 0.33 -0.55 8.42 8.49 1gpmD1 LYS 229 HA 0.11 0.27 0.81 -0.75 4.32 4.76 1gpmD1 LYS 229 HB2 0.07 0.15 0.09 -0.04 1.87 2.13 1gpmD1 LYS 229 HB3 0.07 -0.00 0.01 -0.04 1.79 1.83 1gpmD1 LYS 229 HG2 0.06 0.02 0.06 -0.04 1.46 1.55 1gpmD1 LYS 229 HG3 0.06 -0.05 0.11 -0.04 1.46 1.54 1gpmD1 LYS 229 HD2 0.03 0.09 0.03 -0.04 1.69 1.80 1gpmD1 LYS 229 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1gpmD1 LYS 229 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1gpmD1 LYS 229 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1gpmD1 VAL 230 H 0.11 0.82 0.40 -0.55 8.24 9.02 1gpmD1 VAL 230 HA 0.24 0.13 1.05 -0.75 4.13 4.80 1gpmD1 VAL 230 HB 0.09 0.02 0.04 -0.04 2.12 2.22 1gpmD1 VAL 230 HG13 0.12 -0.04 -0.27 -0.04 0.97 0.74 1gpmD1 VAL 230 HG23 0.09 0.03 -0.27 -0.04 0.95 0.76 1gpmD1 ILE 231 H 0.18 0.76 0.41 -0.55 8.25 9.05 1gpmD1 ILE 231 HA 0.12 0.32 1.07 -0.75 4.18 4.93 1gpmD1 ILE 231 HB 0.08 0.03 0.00 -0.04 1.89 1.96 1gpmD1 ILE 231 HG12 0.27 -0.10 -0.14 -0.04 1.49 1.47 1gpmD1 ILE 231 HG13 0.03 0.06 0.00 -0.04 1.21 1.26 1gpmD1 ILE 231 HG23 0.23 0.04 0.02 -0.04 0.93 1.17 1gpmD1 ILE 231 HD13 -0.29 -0.00 -0.10 -0.04 0.88 0.45 1gpmD1 LEU 232 H 0.17 0.46 0.34 -0.55 8.37 8.80 1gpmD1 LEU 232 HA 0.17 0.20 0.97 -0.75 4.35 4.94 1gpmD1 LEU 232 HB2 0.09 0.05 -0.20 -0.04 1.64 1.54 1gpmD1 LEU 232 HB3 0.10 0.05 -0.02 -0.04 1.64 1.73 1gpmD1 LEU 232 HG 0.06 -0.05 -0.57 -0.04 1.64 1.03 1gpmD1 LEU 232 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 1gpmD1 LEU 232 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 1gpmD1 GLY 233 H 0.10 0.22 0.18 -0.55 8.43 8.39 1gpmD1 GLY 233 HA2 0.41 0.23 0.73 -0.51 4.01 4.88 1gpmD1 GLY 233 HA3 0.19 -0.02 0.38 -0.51 4.01 4.05 1gpmD1 LEU 234 H 0.22 0.59 0.19 -0.55 8.37 8.83 1gpmD1 LEU 234 HA 0.01 0.04 0.68 -0.75 4.35 4.32 1gpmD1 LEU 234 HB2 0.07 0.08 -0.11 -0.04 1.64 1.64 1gpmD1 LEU 234 HB3 0.13 -0.05 -0.07 -0.04 1.64 1.61 1gpmD1 LEU 234 HG -0.20 0.10 -0.16 -0.04 1.64 1.35 1gpmD1 LEU 234 HD13 -0.44 0.00 -0.19 -0.04 0.93 0.26 1gpmD1 LEU 234 HD23 -0.44 -0.04 -0.18 -0.04 0.89 0.19 1gpmD1 SER 235 H 0.04 0.08 0.12 -0.55 8.46 8.15 1gpmD1 SER 235 HA 0.20 0.25 0.78 -0.75 4.49 4.97 1gpmD1 SER 235 HB2 0.07 0.07 0.07 -0.04 3.95 4.11 1gpmD1 SER 235 HB3 0.02 0.09 0.01 -0.04 3.93 4.01 1gpmD1 GLY 236 H -0.01 0.09 -0.03 -0.55 8.43 7.94 1gpmD1 GLY 236 HA2 0.06 0.06 0.25 -0.51 4.01 3.88 1gpmD1 GLY 236 HA3 0.12 0.19 0.72 -0.51 4.01 4.53 1gpmD1 GLY 237 H 0.06 -0.08 -0.36 -0.55 8.43 7.50 1gpmD1 GLY 237 HA2 0.06 0.25 0.52 -0.51 4.01 4.33 1gpmD1 GLY 237 HA3 0.06 -0.00 0.23 -0.51 4.01 3.79 1gpmD1 VAL 238 H 0.03 0.23 0.13 -0.55 8.24 8.08 1gpmD1 VAL 238 HA 0.01 0.14 0.19 -0.75 4.13 3.72 1gpmD1 VAL 238 HB -0.00 -0.11 0.14 -0.04 2.12 2.11 1gpmD1 VAL 238 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 1gpmD1 VAL 238 HG23 -0.04 0.06 0.13 -0.04 0.95 1.06 1gpmD1 ASP 239 H 0.01 0.09 -0.06 -0.55 8.40 7.89 1gpmD1 ASP 239 HA 0.00 0.13 0.38 -0.75 4.63 4.38 1gpmD1 ASP 239 HB2 0.00 -0.08 0.07 -0.04 2.71 2.66 1gpmD1 ASP 239 HB3 0.01 0.26 0.08 -0.04 2.70 3.01 1gpmD1 SER 240 H -0.01 0.08 -0.13 -0.55 8.46 7.86 1gpmD1 SER 240 HA -0.02 0.11 0.49 -0.75 4.49 4.33 1gpmD1 SER 240 HB2 -0.03 0.19 0.16 -0.04 3.95 4.23 1gpmD1 SER 240 HB3 -0.01 0.03 0.15 -0.04 3.93 4.06 1gpmD1 SER 241 H -0.03 0.43 -0.24 -0.55 8.46 8.08 1gpmD1 SER 241 HA -0.23 0.03 0.33 -0.75 4.49 3.86 1gpmD1 SER 241 HB2 0.07 0.11 -0.04 -0.04 3.95 4.05 1gpmD1 SER 241 HB3 0.31 0.03 -0.10 -0.04 3.93 4.13 1gpmD1 VAL 242 H -0.00 0.51 -0.13 -0.55 8.24 8.07 1gpmD1 VAL 242 HA -0.01 0.10 0.43 -0.75 4.13 3.90 1gpmD1 VAL 242 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1gpmD1 VAL 242 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1gpmD1 VAL 242 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.94 1gpmD1 THR 243 H -0.01 0.39 -0.28 -0.55 8.28 7.84 1gpmD1 THR 243 HA -0.00 0.02 0.32 -0.75 4.39 3.97 1gpmD1 THR 243 HB -0.01 0.08 0.09 -0.04 4.32 4.44 1gpmD1 THR 243 HG23 0.01 -0.02 -0.24 -0.04 1.22 0.93 1gpmD1 ALA 244 H -0.03 0.50 -0.25 -0.55 8.40 8.07 1gpmD1 ALA 244 HA 0.02 0.04 0.30 -0.75 4.34 3.94 1gpmD1 ALA 244 HB3 -0.06 0.02 0.01 -0.04 1.41 1.34 1gpmD1 MET 245 H 0.01 0.44 -0.20 -0.55 8.47 8.17 1gpmD1 MET 245 HA 0.04 0.07 0.35 -0.75 4.52 4.23 1gpmD1 MET 245 HB2 -0.04 0.02 0.11 -0.04 2.15 2.20 1gpmD1 MET 245 HB3 -0.06 0.05 0.04 -0.04 2.03 2.01 1gpmD1 MET 245 HG2 0.01 0.15 0.06 -0.04 2.63 2.80 1gpmD1 MET 245 HG3 -0.24 0.00 -0.03 -0.04 2.56 2.25 1gpmD1 MET 245 HE3 -0.50 0.03 0.01 -0.04 2.10 1.59 1gpmD1 LEU 246 H 0.00 0.42 -0.34 -0.55 8.37 7.90 1gpmD1 LEU 246 HA -0.01 0.06 0.45 -0.75 4.35 4.10 1gpmD1 LEU 246 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 1gpmD1 LEU 246 HB3 -0.02 -0.03 -0.10 -0.04 1.64 1.45 1gpmD1 LEU 246 HG -0.02 0.06 -0.04 -0.04 1.64 1.60 1gpmD1 LEU 246 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.72 1gpmD1 LEU 246 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1gpmD1 LEU 247 H 0.02 0.64 -0.06 -0.55 8.37 8.42 1gpmD1 LEU 247 HA -0.01 -0.01 0.39 -0.75 4.35 3.97 1gpmD1 LEU 247 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 1gpmD1 LEU 247 HB3 0.03 0.01 -0.05 -0.04 1.64 1.58 1gpmD1 LEU 247 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 1gpmD1 LEU 247 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1gpmD1 LEU 247 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1gpmD1 HIS 248 H 0.13 0.61 -0.27 -0.55 8.41 8.33 1gpmD1 HIS 248 HA 0.02 0.03 0.31 -0.75 4.63 4.24 1gpmD1 HIS 248 HB2 0.04 -0.02 0.02 -0.04 3.26 3.26 1gpmD1 HIS 248 HB3 0.01 0.09 0.11 -0.04 3.20 3.38 1gpmD1 HIS 248 HD2 0.03 -0.00 -0.10 -0.04 6.97 6.86 1gpmD1 HIS 248 HE1 0.06 0.02 0.04 -0.04 7.75 7.82 1gpmD1 ARG 249 H 0.05 0.43 -0.26 -0.55 8.46 8.13 1gpmD1 ARG 249 HA -0.11 0.02 0.49 -0.75 4.34 3.99 1gpmD1 ARG 249 HB2 0.02 0.01 0.15 -0.04 1.90 2.03 1gpmD1 ARG 249 HB3 -0.01 0.14 0.21 -0.04 1.80 2.10 1gpmD1 ARG 249 HG2 -0.03 -0.01 -0.19 -0.04 1.67 1.40 1gpmD1 ARG 249 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.63 1gpmD1 ARG 249 HD2 -0.00 0.00 0.02 -0.04 3.22 3.19 1gpmD1 ARG 249 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1gpmD1 ALA 250 H -0.04 0.37 -0.19 -0.55 8.40 8.00 1gpmD1 ALA 250 HA -0.05 0.08 0.64 -0.75 4.34 4.26 1gpmD1 ALA 250 HB3 -0.05 -0.03 0.10 -0.04 1.41 1.39 1gpmD1 ILE 251 H -0.05 0.60 0.04 -0.55 8.25 8.29 1gpmD1 ILE 251 HA -0.04 0.21 0.96 -0.75 4.18 4.56 1gpmD1 ILE 251 HB -0.01 -0.01 0.07 -0.04 1.89 1.89 1gpmD1 ILE 251 HG12 -0.01 0.09 -0.02 -0.04 1.49 1.50 1gpmD1 ILE 251 HG13 0.01 0.10 -0.35 -0.04 1.21 0.94 1gpmD1 ILE 251 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.59 1gpmD1 ILE 251 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 1gpmD1 GLY 252 H -0.13 0.38 -0.02 -0.55 8.43 8.11 1gpmD1 GLY 252 HA2 -0.26 0.18 0.45 -0.51 4.01 3.87 1gpmD1 GLY 252 HA3 -0.09 -0.08 0.38 -0.51 4.01 3.71 1gpmD1 LYS 253 H 0.01 0.09 0.22 -0.55 8.42 8.18 1gpmD1 LYS 253 HA 0.07 0.04 0.34 -0.75 4.32 4.02 1gpmD1 LYS 253 HB2 0.03 0.03 0.09 -0.04 1.87 1.98 1gpmD1 LYS 253 HB3 0.04 -0.02 0.13 -0.04 1.79 1.90 1gpmD1 LYS 253 HG2 0.05 0.02 0.12 -0.04 1.46 1.61 1gpmD1 LYS 253 HG3 0.03 -0.01 0.16 -0.04 1.46 1.59 1gpmD1 LYS 253 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1gpmD1 LYS 253 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1gpmD1 LYS 253 HE2 0.04 0.02 0.04 -0.04 2.99 3.05 1gpmD1 LYS 253 HE3 0.03 0.00 0.04 -0.04 2.99 3.02 1gpmD1 ASN 254 H 0.03 0.51 -0.50 -0.55 8.53 8.02 1gpmD1 ASN 254 HA 0.05 0.03 0.56 -0.75 4.76 4.65 1gpmD1 ASN 254 HB2 0.03 0.10 0.03 -0.04 2.88 3.00 1gpmD1 ASN 254 HB3 0.06 0.01 0.14 -0.04 2.79 2.96 1gpmD1 ASN 254 HD21 0.03 -0.14 0.05 -0.04 7.03 6.93 1gpmD1 ASN 254 HD22 0.03 0.07 -0.01 -0.04 7.74 7.79 1gpmD1 LEU 255 H 0.07 0.34 -0.39 -0.55 8.37 7.84 1gpmD1 LEU 255 HA 0.08 0.25 1.01 -0.75 4.35 4.93 1gpmD1 LEU 255 HB2 0.06 -0.02 -0.15 -0.04 1.64 1.50 1gpmD1 LEU 255 HB3 0.10 0.06 -0.02 -0.04 1.64 1.75 1gpmD1 LEU 255 HG 0.08 -0.03 -0.53 -0.04 1.64 1.12 1gpmD1 LEU 255 HD13 0.07 0.03 -0.17 -0.04 0.93 0.82 1gpmD1 LEU 255 HD23 0.09 -0.06 -0.16 -0.04 0.89 0.72 1gpmD1 THR 256 H 0.08 0.63 0.31 -0.55 8.28 8.75 1gpmD1 THR 256 HA 0.07 0.25 0.92 -0.75 4.39 4.87 1gpmD1 THR 256 HB 0.05 -0.02 0.08 -0.04 4.32 4.38 1gpmD1 THR 256 HG23 0.03 -0.03 -0.19 -0.04 1.22 0.98 1gpmD1 CYS 257 H 0.07 0.82 0.30 -0.55 8.50 9.14 1gpmD1 CYS 257 HA 0.11 0.23 1.02 -0.75 4.58 5.18 1gpmD1 CYS 257 HB2 0.07 -0.02 -0.00 -0.04 2.97 2.97 1gpmD1 CYS 257 HB3 0.05 -0.10 -0.08 -0.04 2.97 2.81 1gpmD1 VAL 258 H 0.19 0.62 0.27 -0.55 8.24 8.77 1gpmD1 VAL 258 HA 0.10 0.22 1.02 -0.75 4.13 4.71 1gpmD1 VAL 258 HB 0.17 -0.07 0.08 -0.04 2.12 2.26 1gpmD1 VAL 258 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.64 1gpmD1 VAL 258 HG23 -0.15 0.03 -0.18 -0.04 0.95 0.61 1gpmD1 PHE 259 H 0.25 0.65 0.24 -0.55 8.34 8.93 1gpmD1 PHE 259 HA 0.13 0.23 1.00 -0.75 4.62 5.22 1gpmD1 PHE 259 HB2 0.08 0.01 -0.06 -0.04 3.15 3.14 1gpmD1 PHE 259 HB3 0.14 -0.02 0.10 -0.04 3.06 3.23 1gpmD1 PHE 259 HD2 0.17 0.23 -0.04 -0.04 7.28 7.59 1gpmD1 PHE 259 HE2 0.08 -0.03 -0.11 -0.04 7.38 7.28 1gpmD1 PHE 259 HZ 0.06 -0.15 -0.14 -0.04 7.32 7.05 1gpmD1 VAL 260 H -0.15 0.24 0.11 -0.55 8.24 7.89 1gpmD1 VAL 260 HA -0.14 0.22 0.90 -0.75 4.13 4.36 1gpmD1 VAL 260 HB 0.12 -0.02 0.11 -0.04 2.12 2.30 1gpmD1 VAL 260 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 1gpmD1 VAL 260 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.78 1gpmD1 ASP 261 H -0.18 0.74 0.27 -0.55 8.40 8.69 1gpmD1 ASP 261 HA -0.31 0.12 0.85 -0.75 4.63 4.54 1gpmD1 ASP 261 HB2 0.15 0.09 0.05 -0.04 2.71 2.96 1gpmD1 ASP 261 HB3 0.05 -0.05 0.29 -0.04 2.70 2.94 1gpmD1 ASN 262 H -0.30 0.26 0.04 -0.55 8.53 7.98 1gpmD1 ASN 262 HA -0.59 0.20 0.47 -0.75 4.76 4.09 1gpmD1 ASN 262 HB2 -1.91 0.07 0.07 -0.04 2.88 1.07 1gpmD1 ASN 262 HB3 -1.33 0.11 -0.05 -0.04 2.79 1.48 1gpmD1 ASN 262 HD21 -0.18 0.08 -0.10 -0.04 7.03 6.79 1gpmD1 ASN 262 HD22 -0.36 0.09 -0.04 -0.04 7.74 7.39 1gpmD1 GLY 263 H -0.12 0.04 -0.23 -0.55 8.43 7.57 1gpmD1 GLY 263 HA2 -0.03 0.01 0.28 -0.51 4.01 3.76 1gpmD1 GLY 263 HA3 -0.04 0.17 0.52 -0.51 4.01 4.15 1gpmD1 LEU 264 H -0.14 0.02 -0.47 -0.55 8.37 7.24 1gpmD1 LEU 264 HA -0.01 0.25 0.71 -0.75 4.35 4.54 1gpmD1 LEU 264 HB2 -0.10 0.03 -0.08 -0.04 1.64 1.45 1gpmD1 LEU 264 HB3 -0.04 -0.13 0.12 -0.04 1.64 1.55 1gpmD1 LEU 264 HG -0.08 0.06 -0.32 -0.04 1.64 1.26 1gpmD1 LEU 264 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.86 1gpmD1 LEU 264 HD23 -0.01 0.03 -0.24 -0.04 0.89 0.63 1gpmD1 LEU 265 H 0.02 -0.01 -0.33 -0.55 8.37 7.51 1gpmD1 LEU 265 HA 0.27 0.22 0.79 -0.75 4.35 4.87 1gpmD1 LEU 265 HB2 0.07 -0.06 0.02 -0.04 1.64 1.63 1gpmD1 LEU 265 HB3 0.09 0.01 0.13 -0.04 1.64 1.83 1gpmD1 LEU 265 HG -0.02 -0.26 -0.02 -0.04 1.64 1.30 1gpmD1 LEU 265 HD13 0.10 0.04 0.02 -0.04 0.93 1.05 1gpmD1 LEU 265 HD23 0.16 0.07 -0.06 -0.04 0.89 1.02 1gpmD1 ARG 266 H -0.07 0.13 0.11 -0.55 8.46 8.08 1gpmD1 ARG 266 HA 0.04 0.15 0.52 -0.75 4.34 4.30 1gpmD1 ARG 266 HB2 -0.18 0.01 0.05 -0.04 1.90 1.73 1gpmD1 ARG 266 HB3 -0.07 0.03 0.12 -0.04 1.80 1.85 1gpmD1 ARG 266 HG2 -0.03 0.02 -0.00 -0.04 1.67 1.62 1gpmD1 ARG 266 HG3 -0.80 -0.04 0.04 -0.04 1.67 0.83 1gpmD1 ARG 266 HD2 -0.18 0.03 0.00 -0.04 3.22 3.03 1gpmD1 ARG 266 HD3 -0.09 0.03 0.00 -0.04 3.22 3.13 1gpmD1 LEU 267 H 0.02 0.18 0.14 -0.55 8.37 8.15 1gpmD1 LEU 267 HA 0.02 0.00 0.42 -0.75 4.35 4.04 1gpmD1 LEU 267 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 1gpmD1 LEU 267 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 1gpmD1 LEU 267 HG 0.02 0.01 -0.14 -0.04 1.64 1.49 1gpmD1 LEU 267 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1gpmD1 LEU 267 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 1gpmD1 ASN 268 H 0.02 0.13 0.19 -0.55 8.53 8.32 1gpmD1 ASN 268 HA 0.02 -0.05 0.33 -0.75 4.76 4.31 1gpmD1 ASN 268 HB2 -0.00 0.22 -0.06 -0.04 2.88 3.01 1gpmD1 ASN 268 HB3 -0.00 -0.03 0.18 -0.04 2.79 2.89 1gpmD1 ASN 268 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 1gpmD1 ASN 268 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 1gpmD1 GLU 269 H 0.03 0.41 -0.41 -0.55 8.60 8.08 1gpmD1 GLU 269 HA 0.00 0.18 0.41 -0.75 4.29 4.12 1gpmD1 GLU 269 HB2 -0.03 0.03 -0.10 -0.04 2.09 1.95 1gpmD1 GLU 269 HB3 0.07 -0.07 0.06 -0.04 1.99 2.01 1gpmD1 GLU 269 HG2 0.14 0.01 -0.17 -0.04 2.34 2.28 1gpmD1 GLU 269 HG3 0.01 0.06 -0.00 -0.04 2.34 2.36 1gpmD1 ALA 270 H 0.12 0.10 -0.04 -0.55 8.40 8.03 1gpmD1 ALA 270 HA 0.28 0.12 0.28 -0.75 4.34 4.26 1gpmD1 ALA 270 HB3 0.25 0.00 0.02 -0.04 1.41 1.64 1gpmD1 GLU 271 H 0.02 0.02 -0.32 -0.55 8.60 7.77 1gpmD1 GLU 271 HA -0.06 0.08 0.40 -0.75 4.29 3.96 1gpmD1 GLU 271 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 1gpmD1 GLU 271 HB3 -0.01 0.08 0.07 -0.04 1.99 2.08 1gpmD1 GLU 271 HG2 -0.03 0.03 -0.19 -0.04 2.34 2.11 1gpmD1 GLU 271 HG3 -0.03 0.01 0.02 -0.04 2.34 2.29 1gpmD1 GLN 272 H -0.03 0.38 -0.25 -0.55 8.47 8.02 1gpmD1 GLN 272 HA -0.05 -0.01 0.29 -0.75 4.36 3.84 1gpmD1 GLN 272 HB2 -0.02 0.12 0.25 -0.04 2.15 2.45 1gpmD1 GLN 272 HB3 -0.03 -0.03 -0.00 -0.04 2.02 1.92 1gpmD1 GLN 272 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.31 1gpmD1 GLN 272 HG3 -0.02 0.00 0.13 -0.04 2.39 2.46 1gpmD1 GLN 272 HE21 -0.03 -0.02 -0.07 -0.04 6.97 6.82 1gpmD1 GLN 272 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1gpmD1 VAL 273 H -0.12 0.52 -0.16 -0.55 8.24 7.93 1gpmD1 VAL 273 HA 0.10 0.05 0.43 -0.75 4.13 3.96 1gpmD1 VAL 273 HB -0.85 0.03 0.05 -0.04 2.12 1.31 1gpmD1 VAL 273 HG13 -0.39 -0.00 -0.24 -0.04 0.97 0.30 1gpmD1 VAL 273 HG23 -0.04 0.07 -0.07 -0.04 0.95 0.87 1gpmD1 LEU 274 H -0.24 0.50 -0.06 -0.55 8.37 8.02 1gpmD1 LEU 274 HA -0.06 0.03 0.35 -0.75 4.35 3.92 1gpmD1 LEU 274 HB2 -0.11 0.06 0.17 -0.04 1.64 1.72 1gpmD1 LEU 274 HB3 -0.07 -0.00 0.02 -0.04 1.64 1.55 1gpmD1 LEU 274 HG -0.29 0.21 0.10 -0.04 1.64 1.62 1gpmD1 LEU 274 HD13 -0.27 -0.04 -0.07 -0.04 0.93 0.52 1gpmD1 LEU 274 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1gpmD1 ASP 275 H -0.07 0.76 -0.02 -0.55 8.40 8.53 1gpmD1 ASP 275 HA -0.04 -0.01 0.36 -0.75 4.63 4.19 1gpmD1 ASP 275 HB2 -0.06 0.07 0.07 -0.04 2.71 2.75 1gpmD1 ASP 275 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.62 1gpmD1 MET 276 H -0.07 0.48 -0.25 -0.55 8.47 8.08 1gpmD1 MET 276 HA -0.22 -0.01 0.34 -0.75 4.52 3.87 1gpmD1 MET 276 HB2 -0.18 -0.02 0.13 -0.04 2.15 2.04 1gpmD1 MET 276 HB3 -0.16 0.07 0.20 -0.04 2.03 2.10 1gpmD1 MET 276 HG2 -0.58 0.03 -0.39 -0.04 2.63 1.65 1gpmD1 MET 276 HG3 -0.41 -0.02 -0.02 -0.04 2.56 2.06 1gpmD1 MET 276 HE3 -0.11 -0.01 -0.02 -0.04 2.10 1.92 1gpmD1 PHE 277 H 0.13 0.67 0.05 -0.55 8.34 8.63 1gpmD1 PHE 277 HA 0.29 0.10 0.57 -0.75 4.62 4.82 1gpmD1 PHE 277 HB2 -0.01 0.07 0.02 -0.04 3.15 3.19 1gpmD1 PHE 277 HB3 0.05 -0.01 -0.08 -0.04 3.06 2.98 1gpmD1 PHE 277 HD2 -0.01 0.12 0.01 -0.04 7.28 7.36 1gpmD1 PHE 277 HE2 -0.06 0.03 -0.05 -0.04 7.38 7.26 1gpmD1 PHE 277 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 1gpmD1 GLY 278 H 0.08 0.48 -0.13 -0.55 8.43 8.31 1gpmD1 GLY 278 HA2 0.07 0.22 0.58 -0.51 4.01 4.37 1gpmD1 GLY 278 HA3 0.04 0.02 0.37 -0.51 4.01 3.93 1gpmD1 ASP 279 H -0.02 0.29 0.09 -0.55 8.40 8.22 1gpmD1 ASP 279 HA -0.03 0.10 0.49 -0.75 4.63 4.45 1gpmD1 ASP 279 HB2 -0.03 -0.09 0.14 -0.04 2.71 2.68 1gpmD1 ASP 279 HB3 -0.05 0.08 0.25 -0.04 2.70 2.94 1gpmD1 HIS 280 H -0.08 0.36 0.15 -0.55 8.41 8.30 1gpmD1 HIS 280 HA -0.25 -0.02 0.25 -0.75 4.63 3.86 1gpmD1 HIS 280 HB2 -0.37 -0.13 0.15 -0.04 3.26 2.89 1gpmD1 HIS 280 HB3 -0.79 0.31 0.24 -0.04 3.20 2.92 1gpmD1 HIS 280 HD2 -0.26 -0.07 0.01 -0.04 6.97 6.60 1gpmD1 HIS 280 HE1 -0.17 0.02 -0.03 -0.04 7.75 7.53 1gpmD1 PHE 281 H -0.12 0.30 -0.16 -0.55 8.34 7.80 1gpmD1 PHE 281 HA 0.01 0.17 0.79 -0.75 4.62 4.84 1gpmD1 PHE 281 HB2 -0.06 -0.01 0.08 -0.04 3.15 3.11 1gpmD1 PHE 281 HB3 -0.09 -0.01 0.06 -0.04 3.06 2.98 1gpmD1 PHE 281 HD2 -0.30 -0.01 -0.10 -0.04 7.28 6.82 1gpmD1 PHE 281 HE2 -0.29 -0.04 -0.09 -0.04 7.38 6.92 1gpmD1 PHE 281 HZ -0.28 0.03 -0.07 -0.04 7.32 6.96 1gpmD1 GLY 282 H 0.02 0.18 -0.53 -0.55 8.43 7.56 1gpmD1 GLY 282 HA2 0.03 0.15 0.37 -0.51 4.01 4.05 1gpmD1 GLY 282 HA3 0.03 -0.05 0.37 -0.51 4.01 3.85 1gpmD1 LEU 283 H 0.08 0.57 0.19 -0.55 8.37 8.67 1gpmD1 LEU 283 HA 0.05 0.17 0.76 -0.75 4.35 4.58 1gpmD1 LEU 283 HB2 0.16 0.12 -0.09 -0.04 1.64 1.79 1gpmD1 LEU 283 HB3 0.09 -0.08 -0.22 -0.04 1.64 1.39 1gpmD1 LEU 283 HG 0.04 0.03 -0.10 -0.04 1.64 1.57 1gpmD1 LEU 283 HD13 -0.22 0.03 -0.32 -0.04 0.93 0.38 1gpmD1 LEU 283 HD23 0.18 -0.05 -0.17 -0.04 0.89 0.81 1gpmD1 ASN 284 H 0.09 0.27 0.11 -0.55 8.53 8.45 1gpmD1 ASN 284 HA 0.06 0.06 0.65 -0.75 4.76 4.78 1gpmD1 ASN 284 HB2 0.07 0.03 0.13 -0.04 2.88 3.07 1gpmD1 ASN 284 HB3 0.07 0.27 0.34 -0.04 2.79 3.43 1gpmD1 ASN 284 HD21 0.04 -0.04 -0.07 -0.04 7.03 6.92 1gpmD1 ASN 284 HD22 0.05 -0.00 0.02 -0.04 7.74 7.77 1gpmD1 ILE 285 H 0.07 0.24 0.18 -0.55 8.25 8.19 1gpmD1 ILE 285 HA 0.09 0.36 1.08 -0.75 4.18 4.96 1gpmD1 ILE 285 HB 0.08 -0.03 0.03 -0.04 1.89 1.93 1gpmD1 ILE 285 HG12 0.07 0.00 -0.30 -0.04 1.49 1.22 1gpmD1 ILE 285 HG13 0.09 0.14 -0.57 -0.04 1.21 0.83 1gpmD1 ILE 285 HG23 0.13 -0.03 -0.27 -0.04 0.93 0.71 1gpmD1 ILE 285 HD13 0.10 -0.03 -0.22 -0.04 0.88 0.69 1gpmD1 VAL 286 H 0.09 0.73 0.33 -0.55 8.24 8.84 1gpmD1 VAL 286 HA 0.07 0.12 0.78 -0.75 4.13 4.34 1gpmD1 VAL 286 HB 0.02 -0.05 0.16 -0.04 2.12 2.21 1gpmD1 VAL 286 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1gpmD1 VAL 286 HG23 0.01 0.02 -0.12 -0.04 0.95 0.83 1gpmD1 HIS 287 H 0.17 0.20 0.09 -0.55 8.41 8.33 1gpmD1 HIS 287 HA 0.19 0.15 0.82 -0.75 4.63 5.03 1gpmD1 HIS 287 HB2 0.12 0.00 0.02 -0.04 3.26 3.37 1gpmD1 HIS 287 HB3 0.08 0.03 0.13 -0.04 3.20 3.39 1gpmD1 HIS 287 HD2 0.38 0.03 -0.07 -0.04 6.97 7.27 1gpmD1 HIS 287 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.69 1gpmD1 VAL 288 H -0.12 0.60 0.27 -0.55 8.24 8.45 1gpmD1 VAL 288 HA -0.24 0.29 0.98 -0.75 4.13 4.40 1gpmD1 VAL 288 HB -0.09 -0.10 0.11 -0.04 2.12 2.00 1gpmD1 VAL 288 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.66 1gpmD1 VAL 288 HG23 -0.08 0.04 -0.29 -0.04 0.95 0.58 1gpmD1 PRO 289 HA -0.06 -0.02 0.79 -0.51 4.44 4.64 1gpmD1 PRO 289 HB2 0.03 -0.04 0.12 -0.04 2.28 2.34 1gpmD1 PRO 289 HB3 0.10 0.01 0.10 -0.04 2.02 2.19 1gpmD1 PRO 289 HG2 -0.05 0.03 0.20 -0.04 2.03 2.17 1gpmD1 PRO 289 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1gpmD1 PRO 289 HD2 -0.19 0.19 0.19 -0.04 3.68 3.83 1gpmD1 PRO 289 HD3 -0.63 0.16 -0.10 -0.04 3.65 3.03 1gpmD1 ALA 290 H -0.02 0.66 0.34 -0.55 8.40 8.84 1gpmD1 ALA 290 HA 0.06 0.19 0.88 -0.75 4.34 4.72 1gpmD1 ALA 290 HB3 0.20 0.02 -0.02 -0.04 1.41 1.56 1gpmD1 GLU 291 H 0.04 0.13 -0.06 -0.55 8.60 8.17 1gpmD1 GLU 291 HA 0.03 0.17 -0.02 -0.75 4.29 3.72 1gpmD1 GLU 291 HB2 0.01 -0.03 0.02 -0.04 2.09 2.06 1gpmD1 GLU 291 HB3 0.03 -0.00 0.10 -0.04 1.99 2.08 1gpmD1 GLU 291 HG2 0.02 0.01 -0.16 -0.04 2.34 2.17 1gpmD1 GLU 291 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1gpmD1 ASP 292 H 0.05 0.14 -0.09 -0.55 8.40 7.94 1gpmD1 ASP 292 HA 0.03 0.03 0.34 -0.75 4.63 4.28 1gpmD1 ASP 292 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 1gpmD1 ASP 292 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 1gpmD1 ARG 293 H 0.08 0.10 -0.37 -0.55 8.46 7.72 1gpmD1 ARG 293 HA -0.02 0.07 0.42 -0.75 4.34 4.05 1gpmD1 ARG 293 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 1gpmD1 ARG 293 HB3 0.05 0.11 0.09 -0.04 1.80 2.00 1gpmD1 ARG 293 HG2 -0.25 0.01 -0.13 -0.04 1.67 1.27 1gpmD1 ARG 293 HG3 -0.10 -0.01 0.07 -0.04 1.67 1.59 1gpmD1 ARG 293 HD2 -0.05 -0.00 -0.00 -0.04 3.22 3.12 1gpmD1 ARG 293 HD3 -0.10 0.01 -0.01 -0.04 3.22 3.08 1gpmD1 PHE 294 H 0.33 0.45 -0.12 -0.55 8.34 8.44 1gpmD1 PHE 294 HA 0.00 0.07 0.53 -0.75 4.62 4.46 1gpmD1 PHE 294 HB2 -0.00 0.19 0.25 -0.04 3.15 3.54 1gpmD1 PHE 294 HB3 -0.00 -0.05 0.01 -0.04 3.06 2.98 1gpmD1 PHE 294 HD2 0.01 0.18 0.04 -0.04 7.28 7.47 1gpmD1 PHE 294 HE2 0.05 0.06 -0.04 -0.04 7.38 7.41 1gpmD1 PHE 294 HZ 0.18 -0.01 -0.14 -0.04 7.32 7.32 1gpmD1 LEU 295 H 0.13 0.60 0.11 -0.55 8.37 8.66 1gpmD1 LEU 295 HA 0.05 0.07 0.36 -0.75 4.35 4.07 1gpmD1 LEU 295 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1gpmD1 LEU 295 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.58 1gpmD1 LEU 295 HG 0.04 0.16 0.05 -0.04 1.64 1.84 1gpmD1 LEU 295 HD13 -0.02 -0.06 -0.02 -0.04 0.93 0.79 1gpmD1 LEU 295 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.69 1gpmD1 SER 296 H 0.02 0.53 -0.14 -0.55 8.46 8.32 1gpmD1 SER 296 HA -0.00 -0.02 0.42 -0.75 4.49 4.13 1gpmD1 SER 296 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 1gpmD1 SER 296 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.00 1gpmD1 ALA 297 H -0.02 0.32 -0.32 -0.55 8.40 7.84 1gpmD1 ALA 297 HA -0.03 0.04 0.48 -0.75 4.34 4.08 1gpmD1 ALA 297 HB3 -0.08 0.01 0.14 -0.04 1.41 1.44 1gpmD1 LEU 298 H 0.02 0.30 -0.39 -0.55 8.37 7.76 1gpmD1 LEU 298 HA 0.02 0.07 0.85 -0.75 4.35 4.53 1gpmD1 LEU 298 HB2 0.04 0.04 0.14 -0.04 1.64 1.82 1gpmD1 LEU 298 HB3 0.03 -0.09 0.10 -0.04 1.64 1.64 1gpmD1 LEU 298 HG 0.08 0.05 -0.09 -0.04 1.64 1.63 1gpmD1 LEU 298 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.84 1gpmD1 LEU 298 HD23 0.04 0.01 0.06 -0.04 0.89 0.96 1gpmD1 ALA 299 H 0.00 0.34 -0.08 -0.55 8.40 8.11 1gpmD1 ALA 299 HA 0.00 -0.03 0.46 -0.75 4.34 4.02 1gpmD1 ALA 299 HB3 -0.00 0.02 0.15 -0.04 1.41 1.53 1gpmD1 GLY 300 H 0.01 0.10 0.14 -0.55 8.43 8.13 1gpmD1 GLY 300 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 1gpmD1 GLY 300 HA3 0.01 0.11 0.51 -0.51 4.01 4.13 1gpmD1 GLU 301 H 0.01 0.46 -0.72 -0.55 8.60 7.81 1gpmD1 GLU 301 HA 0.02 -0.08 0.42 -0.75 4.29 3.90 1gpmD1 GLU 301 HB2 0.01 0.09 0.03 -0.04 2.09 2.19 1gpmD1 GLU 301 HB3 0.02 0.16 0.04 -0.04 1.99 2.16 1gpmD1 GLU 301 HG2 0.01 0.04 -0.10 -0.04 2.34 2.25 1gpmD1 GLU 301 HG3 0.02 -0.03 -0.19 -0.04 2.34 2.10 1gpmD1 ASN 302 H 0.03 -0.07 0.23 -0.55 8.53 8.16 1gpmD1 ASN 302 HA 0.04 0.29 0.65 -0.75 4.76 4.98 1gpmD1 ASN 302 HB2 0.05 -0.07 0.11 -0.04 2.88 2.93 1gpmD1 ASN 302 HB3 0.04 0.13 -0.09 -0.04 2.79 2.83 1gpmD1 ASN 302 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 1gpmD1 ASN 302 HD22 0.03 0.01 0.14 -0.04 7.74 7.88 1gpmD1 ASP 303 H 0.02 -0.02 0.16 -0.55 8.40 8.02 1gpmD1 ASP 303 HA 0.03 0.22 0.70 -0.75 4.63 4.83 1gpmD1 ASP 303 HB2 0.02 0.09 0.15 -0.04 2.71 2.93 1gpmD1 ASP 303 HB3 0.02 -0.02 0.22 -0.04 2.70 2.88 1gpmD1 PRO 304 HA 0.03 0.11 0.40 -0.51 4.44 4.46 1gpmD1 PRO 304 HB2 0.03 0.18 0.05 -0.04 2.28 2.49 1gpmD1 PRO 304 HB3 0.04 0.05 0.18 -0.04 2.02 2.25 1gpmD1 PRO 304 HG2 0.02 -0.08 0.17 -0.04 2.03 2.10 1gpmD1 PRO 304 HG3 0.04 0.11 0.16 -0.04 2.03 2.31 1gpmD1 PRO 304 HD2 0.03 0.04 0.36 -0.04 3.68 4.06 1gpmD1 PRO 304 HD3 0.04 0.28 0.34 -0.04 3.65 4.28 1gpmD1 GLU 305 H 0.02 0.14 -0.14 -0.55 8.60 8.07 1gpmD1 GLU 305 HA 0.01 0.09 0.35 -0.75 4.29 3.98 1gpmD1 GLU 305 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1gpmD1 GLU 305 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1gpmD1 GLU 305 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 1gpmD1 GLU 305 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1gpmD1 ALA 306 H 0.01 0.14 -0.35 -0.55 8.40 7.66 1gpmD1 ALA 306 HA 0.01 0.06 0.44 -0.75 4.34 4.09 1gpmD1 ALA 306 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1gpmD1 LYS 307 H 0.02 0.48 -0.05 -0.55 8.42 8.31 1gpmD1 LYS 307 HA 0.02 0.05 0.39 -0.75 4.32 4.02 1gpmD1 LYS 307 HB2 0.02 0.04 0.10 -0.04 1.87 1.98 1gpmD1 LYS 307 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 1gpmD1 LYS 307 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 1gpmD1 LYS 307 HG3 0.02 -0.01 -0.43 -0.04 1.46 1.00 1gpmD1 LYS 307 HD2 0.03 -0.09 0.02 -0.04 1.69 1.61 1gpmD1 LYS 307 HD3 0.03 0.21 -0.10 -0.04 1.68 1.78 1gpmD1 LYS 307 HE2 0.04 -0.17 -0.06 -0.04 2.99 2.75 1gpmD1 LYS 307 HE3 0.02 -0.13 0.00 -0.04 2.99 2.84 1gpmD1 ARG 308 H 0.01 0.64 -0.07 -0.55 8.46 8.49 1gpmD1 ARG 308 HA 0.00 -0.03 0.33 -0.75 4.34 3.90 1gpmD1 ARG 308 HB2 0.00 0.11 0.08 -0.04 1.90 2.05 1gpmD1 ARG 308 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.68 1gpmD1 ARG 308 HG2 -0.02 -0.10 0.00 -0.04 1.67 1.50 1gpmD1 ARG 308 HG3 -0.00 0.11 0.03 -0.04 1.67 1.76 1gpmD1 ARG 308 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.15 1gpmD1 ARG 308 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1gpmD1 LYS 309 H 0.01 0.33 -0.40 -0.55 8.42 7.81 1gpmD1 LYS 309 HA 0.01 -0.00 0.41 -0.75 4.32 3.98 1gpmD1 LYS 309 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1gpmD1 LYS 309 HB3 0.01 0.17 0.20 -0.04 1.79 2.12 1gpmD1 LYS 309 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.28 1gpmD1 LYS 309 HG3 0.00 -0.05 0.04 -0.04 1.46 1.42 1gpmD1 LYS 309 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1gpmD1 LYS 309 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1gpmD1 LYS 309 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1gpmD1 LYS 309 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1gpmD1 ILE 310 H 0.01 0.58 -0.03 -0.55 8.25 8.26 1gpmD1 ILE 310 HA -0.01 0.01 0.47 -0.75 4.18 3.89 1gpmD1 ILE 310 HB 0.02 0.07 0.21 -0.04 1.89 2.14 1gpmD1 ILE 310 HG12 -0.01 -0.07 0.07 -0.04 1.49 1.44 1gpmD1 ILE 310 HG13 0.00 0.23 0.11 -0.04 1.21 1.51 1gpmD1 ILE 310 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.75 1gpmD1 ILE 310 HD13 0.00 0.07 0.05 -0.04 0.88 0.97 1gpmD1 ILE 311 H 0.05 0.65 -0.03 -0.55 8.25 8.37 1gpmD1 ILE 311 HA 0.20 -0.02 0.29 -0.75 4.18 3.89 1gpmD1 ILE 311 HB 0.06 0.09 0.12 -0.04 1.89 2.12 1gpmD1 ILE 311 HG12 0.21 -0.06 0.02 -0.04 1.49 1.61 1gpmD1 ILE 311 HG13 0.08 0.21 0.09 -0.04 1.21 1.55 1gpmD1 ILE 311 HG23 0.17 -0.03 -0.06 -0.04 0.93 0.97 1gpmD1 ILE 311 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 1gpmD1 GLY 312 H 0.05 0.52 -0.27 -0.55 8.43 8.18 1gpmD1 GLY 312 HA2 0.08 -0.03 0.34 -0.51 4.01 3.89 1gpmD1 GLY 312 HA3 0.04 0.07 0.30 -0.51 4.01 3.90 1gpmD1 ARG 313 H 0.03 0.52 -0.20 -0.55 8.46 8.26 1gpmD1 ARG 313 HA 0.02 0.00 0.45 -0.75 4.34 4.07 1gpmD1 ARG 313 HB2 -0.00 0.07 0.18 -0.04 1.90 2.10 1gpmD1 ARG 313 HB3 -0.03 0.14 0.31 -0.04 1.80 2.18 1gpmD1 ARG 313 HG2 -0.04 -0.06 -0.22 -0.04 1.67 1.32 1gpmD1 ARG 313 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1gpmD1 ARG 313 HD2 -0.02 0.00 0.01 -0.04 3.22 3.18 1gpmD1 ARG 313 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 1gpmD1 VAL 314 H -0.08 0.75 0.10 -0.55 8.24 8.45 1gpmD1 VAL 314 HA -0.18 0.00 0.38 -0.75 4.13 3.57 1gpmD1 VAL 314 HB -0.74 0.06 0.04 -0.04 2.12 1.44 1gpmD1 VAL 314 HG13 -0.81 -0.02 -0.11 -0.04 0.97 -0.01 1gpmD1 VAL 314 HG23 -0.22 0.06 0.05 -0.04 0.95 0.79 1gpmD1 PHE 315 H 0.18 0.47 -0.45 -0.55 8.34 7.99 1gpmD1 PHE 315 HA 0.26 -0.03 0.45 -0.75 4.62 4.54 1gpmD1 PHE 315 HB2 0.29 0.00 0.07 -0.04 3.15 3.47 1gpmD1 PHE 315 HB3 0.09 0.17 0.11 -0.04 3.06 3.40 1gpmD1 PHE 315 HD2 0.07 0.03 -0.14 -0.04 7.28 7.20 1gpmD1 PHE 315 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.19 1gpmD1 PHE 315 HZ -0.12 -0.02 -0.01 -0.04 7.32 7.13 1gpmD1 VAL 316 H 0.18 0.52 -0.04 -0.55 8.24 8.34 1gpmD1 VAL 316 HA 0.04 0.00 0.51 -0.75 4.13 3.93 1gpmD1 VAL 316 HB 0.05 0.12 0.17 -0.04 2.12 2.42 1gpmD1 VAL 316 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.94 1gpmD1 VAL 316 HG23 0.14 0.09 0.11 -0.04 0.95 1.25 1gpmD1 GLU 317 H -0.03 0.49 -0.19 -0.55 8.60 8.32 1gpmD1 GLU 317 HA -0.04 0.04 0.33 -0.75 4.29 3.87 1gpmD1 GLU 317 HB2 -0.11 0.10 0.19 -0.04 2.09 2.22 1gpmD1 GLU 317 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 1gpmD1 GLU 317 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.23 1gpmD1 GLU 317 HG3 -0.04 0.24 -0.00 -0.04 2.34 2.50 1gpmD1 VAL 318 H -0.11 0.66 -0.02 -0.55 8.24 8.22 1gpmD1 VAL 318 HA -0.08 -0.00 0.32 -0.75 4.13 3.61 1gpmD1 VAL 318 HB -0.08 0.06 0.14 -0.04 2.12 2.21 1gpmD1 VAL 318 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 1gpmD1 VAL 318 HG23 -0.02 0.05 0.05 -0.04 0.95 0.99 1gpmD1 PHE 319 H -0.21 0.66 -0.17 -0.55 8.34 8.07 1gpmD1 PHE 319 HA -0.22 -0.03 0.37 -0.75 4.62 3.99 1gpmD1 PHE 319 HB2 -0.93 0.01 0.11 -0.04 3.15 2.29 1gpmD1 PHE 319 HB3 -0.33 0.07 0.12 -0.04 3.06 2.88 1gpmD1 PHE 319 HD2 -0.11 0.02 -0.16 -0.04 7.28 6.99 1gpmD1 PHE 319 HE2 0.04 0.01 -0.11 -0.04 7.38 7.28 1gpmD1 PHE 319 HZ 0.05 -0.01 -0.21 -0.04 7.32 7.11 1gpmD1 ASP 320 H 0.03 0.70 -0.10 -0.55 8.40 8.47 1gpmD1 ASP 320 HA 0.04 0.01 0.41 -0.75 4.63 4.34 1gpmD1 ASP 320 HB2 -0.00 0.12 0.16 -0.04 2.71 2.95 1gpmD1 ASP 320 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 1gpmD1 GLU 321 H -0.08 0.51 -0.22 -0.55 8.60 8.27 1gpmD1 GLU 321 HA -0.06 0.02 0.37 -0.75 4.29 3.86 1gpmD1 GLU 321 HB2 -0.09 0.17 0.18 -0.04 2.09 2.31 1gpmD1 GLU 321 HB3 -0.07 -0.06 -0.00 -0.04 1.99 1.82 1gpmD1 GLU 321 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.22 1gpmD1 GLU 321 HG3 -0.05 0.17 0.05 -0.04 2.34 2.47 1gpmD1 GLU 322 H -0.18 0.42 -0.15 -0.55 8.60 8.15 1gpmD1 GLU 322 HA -0.12 -0.00 0.34 -0.75 4.29 3.76 1gpmD1 GLU 322 HB2 -0.39 0.13 0.09 -0.04 2.09 1.88 1gpmD1 GLU 322 HB3 -0.21 -0.04 -0.03 -0.04 1.99 1.67 1gpmD1 GLU 322 HG2 -0.15 0.19 0.06 -0.04 2.34 2.40 1gpmD1 GLU 322 HG3 -0.16 -0.08 -0.08 -0.04 2.34 1.99 1gpmD1 ALA 323 H -0.28 0.51 -0.18 -0.55 8.40 7.90 1gpmD1 ALA 323 HA -0.17 -0.03 0.35 -0.75 4.34 3.74 1gpmD1 ALA 323 HB3 -0.09 0.03 0.06 -0.04 1.41 1.36 1gpmD1 LEU 324 H -0.08 0.47 -0.28 -0.55 8.37 7.93 1gpmD1 LEU 324 HA -0.04 0.06 0.45 -0.75 4.35 4.07 1gpmD1 LEU 324 HB2 -0.05 0.15 0.15 -0.04 1.64 1.85 1gpmD1 LEU 324 HB3 -0.03 -0.10 0.05 -0.04 1.64 1.51 1gpmD1 LEU 324 HG -0.03 0.12 0.05 -0.04 1.64 1.74 1gpmD1 LEU 324 HD13 -0.03 -0.05 -0.04 -0.04 0.93 0.77 1gpmD1 LEU 324 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1gpmD1 LYS 325 H -0.07 0.28 -0.26 -0.55 8.42 7.81 1gpmD1 LYS 325 HA -0.04 0.00 0.48 -0.75 4.32 4.01 1gpmD1 LYS 325 HB2 -0.06 0.13 0.09 -0.04 1.87 1.98 1gpmD1 LYS 325 HB3 -0.04 -0.10 0.04 -0.04 1.79 1.65 1gpmD1 LYS 325 HG2 -0.04 -0.06 -0.01 -0.04 1.46 1.31 1gpmD1 LYS 325 HG3 -0.06 0.28 -0.00 -0.04 1.46 1.63 1gpmD1 LYS 325 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 1gpmD1 LYS 325 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1gpmD1 LYS 325 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1gpmD1 LYS 325 HE3 -0.05 0.01 -0.16 -0.04 2.99 2.75 1gpmD1 LEU 326 H -0.06 0.35 -0.36 -0.55 8.37 7.76 1gpmD1 LEU 326 HA -0.02 0.00 0.72 -0.75 4.35 4.29 1gpmD1 LEU 326 HB2 -0.04 0.11 0.09 -0.04 1.64 1.76 1gpmD1 LEU 326 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.50 1gpmD1 LEU 326 HG -0.06 0.03 -0.09 -0.04 1.64 1.47 1gpmD1 LEU 326 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.63 1gpmD1 LEU 326 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1gpmD1 GLU 327 H -0.01 0.10 0.15 -0.55 8.60 8.30 1gpmD1 GLU 327 HA -0.01 0.13 0.65 -0.75 4.29 4.30 1gpmD1 GLU 327 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 1gpmD1 GLU 327 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1gpmD1 GLU 327 HG2 0.00 -0.01 0.13 -0.04 2.34 2.42 1gpmD1 GLU 327 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1gpmD1 ASP 328 H -0.01 0.15 0.17 -0.55 8.40 8.16 1gpmD1 ASP 328 HA -0.01 0.02 0.30 -0.75 4.63 4.18 1gpmD1 ASP 328 HB2 0.02 0.23 0.06 -0.04 2.71 2.98 1gpmD1 ASP 328 HB3 0.02 -0.04 0.23 -0.04 2.70 2.87 1gpmD1 VAL 329 H -0.01 0.22 -0.27 -0.55 8.24 7.63 1gpmD1 VAL 329 HA 0.05 0.12 0.55 -0.75 4.13 4.08 1gpmD1 VAL 329 HB -0.00 0.09 0.06 -0.04 2.12 2.22 1gpmD1 VAL 329 HG13 0.06 -0.04 -0.19 -0.04 0.97 0.77 1gpmD1 VAL 329 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.67 1gpmD1 LYS 330 H 0.04 0.52 0.34 -0.55 8.42 8.76 1gpmD1 LYS 330 HA -0.22 0.20 0.97 -0.75 4.32 4.52 1gpmD1 LYS 330 HB2 -0.28 0.06 0.12 -0.04 1.87 1.73 1gpmD1 LYS 330 HB3 -0.65 -0.06 0.16 -0.04 1.79 1.20 1gpmD1 LYS 330 HG2 -0.15 0.00 -0.09 -0.04 1.46 1.19 1gpmD1 LYS 330 HG3 -0.06 0.10 -0.13 -0.04 1.46 1.32 1gpmD1 LYS 330 HD2 -0.03 0.01 0.07 -0.04 1.69 1.70 1gpmD1 LYS 330 HD3 -0.16 -0.02 0.05 -0.04 1.68 1.50 1gpmD1 LYS 330 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 1gpmD1 LYS 330 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1gpmD1 TRP 331 H 0.17 0.31 0.24 -0.55 7.97 8.13 1gpmD1 TRP 331 HA 0.03 0.23 1.03 -0.75 4.62 5.15 1gpmD1 TRP 331 HB2 0.03 -0.02 -0.01 -0.04 3.23 3.18 1gpmD1 TRP 331 HB3 0.03 0.00 -0.15 -0.04 3.23 3.07 1gpmD1 TRP 331 HD1 0.02 0.09 -0.28 -0.04 7.22 7.01 1gpmD1 TRP 331 HE1 0.01 0.07 0.03 -0.04 10.20 10.26 1gpmD1 TRP 331 HE3 0.02 0.06 -0.42 -0.04 7.59 7.21 1gpmD1 TRP 331 HZ2 0.01 0.08 0.07 -0.04 7.44 7.56 1gpmD1 TRP 331 HZ3 0.01 -0.08 -0.05 -0.04 7.13 6.98 1gpmD1 TRP 331 HH2 0.01 -0.03 0.02 -0.04 7.19 7.14 1gpmD1 LEU 332 H 0.28 0.80 0.22 -0.55 8.37 9.12 1gpmD1 LEU 332 HA 0.20 0.22 0.97 -0.75 4.35 4.99 1gpmD1 LEU 332 HB2 0.15 -0.00 -0.03 -0.04 1.64 1.72 1gpmD1 LEU 332 HB3 0.13 0.02 0.06 -0.04 1.64 1.81 1gpmD1 LEU 332 HG 0.07 -0.05 -0.33 -0.04 1.64 1.29 1gpmD1 LEU 332 HD13 0.13 0.04 0.02 -0.04 0.93 1.08 1gpmD1 LEU 332 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1gpmD1 ALA 333 H 0.14 0.72 0.31 -0.55 8.40 9.02 1gpmD1 ALA 333 HA 0.07 0.15 1.02 -0.75 4.34 4.84 1gpmD1 ALA 333 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 1gpmD1 GLN 334 H 0.03 0.69 0.44 -0.55 8.47 9.08 1gpmD1 GLN 334 HA 0.01 0.15 0.93 -0.75 4.36 4.69 1gpmD1 GLN 334 HB2 0.02 -0.01 0.06 -0.04 2.15 2.18 1gpmD1 GLN 334 HB3 -0.00 -0.10 0.06 -0.04 2.02 1.94 1gpmD1 GLN 334 HG2 -0.01 0.08 -0.17 -0.04 2.40 2.26 1gpmD1 GLN 334 HG3 0.03 0.08 -0.24 -0.04 2.39 2.23 1gpmD1 GLN 334 HE21 0.01 0.02 -0.03 -0.04 6.97 6.92 1gpmD1 GLN 334 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.60 1gpmD1 GLY 335 H -0.00 0.14 0.07 -0.55 8.43 8.08 1gpmD1 GLY 335 HA2 0.01 0.19 0.47 -0.51 4.01 4.16 1gpmD1 GLY 335 HA3 0.00 -0.08 0.15 -0.51 4.01 3.56 1gpmD1 THR 336 H 0.01 0.14 -0.62 -0.55 8.28 7.26 1gpmD1 THR 336 HA 0.01 -0.04 0.25 -0.75 4.39 3.86 1gpmD1 THR 336 HB 0.02 0.02 -0.00 -0.04 4.32 4.32 1gpmD1 THR 336 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 1gpmD1 ILE 337 H 0.02 0.03 0.18 -0.55 8.25 7.93 1gpmD1 ILE 337 HA 0.05 0.41 0.70 -0.75 4.18 4.58 1gpmD1 ILE 337 HB 0.05 0.22 0.10 -0.04 1.89 2.22 1gpmD1 ILE 337 HG12 0.02 -0.03 0.06 -0.04 1.49 1.50 1gpmD1 ILE 337 HG13 0.01 -0.15 -0.16 -0.04 1.21 0.87 1gpmD1 ILE 337 HG23 0.03 0.05 -0.12 -0.04 0.93 0.85 1gpmD1 ILE 337 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 1gpmD1 TYR 338 H 0.08 0.52 0.10 -0.55 8.29 8.44 1gpmD1 TYR 338 HA -0.10 0.19 0.42 -0.75 4.56 4.31 1gpmD1 TYR 338 HB2 -0.22 -0.01 -0.40 -0.04 3.06 2.39 1gpmD1 TYR 338 HB3 -0.65 -0.09 -0.17 -0.04 2.98 2.03 1gpmD1 TYR 338 HD2 -0.80 0.00 0.02 -0.04 7.15 6.33 1gpmD1 TYR 338 HE2 -0.02 -0.01 0.03 -0.04 6.85 6.81 1gpmD1 PRO 339 HA -0.24 0.06 0.47 -0.51 4.44 4.21 1gpmD1 PRO 339 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 1gpmD1 PRO 339 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1gpmD1 PRO 339 HG2 0.15 -0.07 0.10 -0.04 2.03 2.17 1gpmD1 PRO 339 HG3 0.17 0.04 0.08 -0.04 2.03 2.27 1gpmD1 PRO 339 HD2 -0.00 0.06 -0.05 -0.04 3.68 3.64 1gpmD1 PRO 339 HD3 -0.19 0.21 0.13 -0.04 3.65 3.76 1gpmD1 ASP 340 H -0.05 0.43 -0.34 -0.55 8.40 7.89 1gpmD1 ASP 340 HA -0.05 0.02 0.47 -0.75 4.63 4.31 1gpmD1 ASP 340 HB2 -0.01 0.20 0.15 -0.04 2.71 3.01 1gpmD1 ASP 340 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 1gpmD1 VAL 341 H -0.04 0.30 -0.05 -0.55 8.24 7.90 1gpmD1 VAL 341 HA -0.03 0.04 0.38 -0.75 4.13 3.77 1gpmD1 VAL 341 HB 0.09 0.11 0.18 -0.04 2.12 2.45 1gpmD1 VAL 341 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.87 1gpmD1 VAL 341 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 1gpmD1 ILE 342 H -0.30 0.58 0.02 -0.55 8.25 7.99 1gpmD1 ILE 342 HA -0.17 0.05 0.39 -0.75 4.18 3.69 1gpmD1 ILE 342 HB -0.29 -0.02 0.07 -0.04 1.89 1.61 1gpmD1 ILE 342 HG12 -0.60 0.07 0.08 -0.04 1.49 1.01 1gpmD1 ILE 342 HG13 -1.22 0.18 0.05 -0.04 1.21 0.18 1gpmD1 ILE 342 HG23 -0.14 -0.02 -0.09 -0.04 0.93 0.64 1gpmD1 ILE 342 HD13 -0.71 -0.05 -0.05 -0.04 0.88 0.02 1gpmD1 GLU 343 H -0.14 0.33 -0.54 -0.55 8.60 7.70 1gpmD1 GLU 343 HA -0.10 0.01 0.37 -0.75 4.29 3.82 1gpmD1 GLU 343 HB2 -0.14 -0.07 0.07 -0.04 2.09 1.91 1gpmD1 GLU 343 HB3 -0.09 0.14 0.16 -0.04 1.99 2.16 1gpmD1 GLU 343 HG2 -0.07 -0.07 0.03 -0.04 2.34 2.19 1gpmD1 GLU 343 HG3 -0.06 0.02 0.05 -0.04 2.34 2.31 1gpmD1 MET 368 HA -0.04 -0.07 0.24 -0.75 4.52 3.90 1gpmD1 MET 368 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 1gpmD1 MET 368 HB3 -0.03 0.06 -0.07 -0.04 2.03 1.95 1gpmD1 MET 368 HG2 -0.02 -0.05 0.04 -0.04 2.63 2.55 1gpmD1 MET 368 HG3 -0.03 0.05 0.02 -0.04 2.56 2.56 1gpmD1 MET 368 HE3 -0.04 0.02 0.00 -0.04 2.10 2.04 1gpmD1 LYS 369 H -0.05 0.23 0.16 -0.55 8.42 8.21 1gpmD1 LYS 369 HA -0.02 0.13 0.80 -0.75 4.32 4.48 1gpmD1 LYS 369 HB2 -0.03 0.01 -0.13 -0.04 1.87 1.68 1gpmD1 LYS 369 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.65 1gpmD1 LYS 369 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.34 1gpmD1 LYS 369 HG3 -0.01 -0.02 0.12 -0.04 1.46 1.51 1gpmD1 LYS 369 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1gpmD1 LYS 369 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.62 1gpmD1 LYS 369 HE2 0.01 -0.05 0.12 -0.04 2.99 3.03 1gpmD1 LYS 369 HE3 0.00 0.31 0.17 -0.04 2.99 3.44 1gpmD1 MET 370 H -0.02 0.16 0.14 -0.55 8.47 8.20 1gpmD1 MET 370 HA -0.19 0.21 0.89 -0.75 4.52 4.67 1gpmD1 MET 370 HB2 -0.04 0.01 -0.30 -0.04 2.15 1.77 1gpmD1 MET 370 HB3 -0.11 0.12 -0.31 -0.04 2.03 1.68 1gpmD1 MET 370 HG2 -0.00 -0.09 -0.26 -0.04 2.63 2.23 1gpmD1 MET 370 HG3 0.04 -0.06 -0.12 -0.04 2.56 2.39 1gpmD1 MET 370 HE3 0.13 -0.02 -0.12 -0.04 2.10 2.05 1gpmD1 GLY 371 H -0.45 0.42 0.30 -0.55 8.43 8.16 1gpmD1 GLY 371 HA2 0.05 0.04 0.64 -0.51 4.01 4.24 1gpmD1 GLY 371 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1gpmD1 LEU 372 H 0.22 0.10 0.20 -0.55 8.37 8.33 1gpmD1 LEU 372 HA 0.20 0.42 0.96 -0.75 4.35 5.17 1gpmD1 LEU 372 HB2 0.10 -0.04 0.12 -0.04 1.64 1.79 1gpmD1 LEU 372 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.54 1gpmD1 LEU 372 HG 0.08 0.03 -0.02 -0.04 1.64 1.69 1gpmD1 LEU 372 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1gpmD1 LEU 372 HD23 0.06 0.03 -0.02 -0.04 0.89 0.92 1gpmD1 VAL 373 H 0.11 0.53 0.33 -0.55 8.24 8.65 1gpmD1 VAL 373 HA -0.06 0.16 0.78 -0.75 4.13 4.26 1gpmD1 VAL 373 HB 0.01 -0.08 0.11 -0.04 2.12 2.11 1gpmD1 VAL 373 HG13 -0.12 0.00 -0.09 -0.04 0.97 0.72 1gpmD1 VAL 373 HG23 -0.22 0.04 -0.28 -0.04 0.95 0.45 1gpmD1 GLU 374 H -0.01 0.25 -0.02 -0.55 8.60 8.28 1gpmD1 GLU 374 HA 0.01 0.33 0.97 -0.75 4.29 4.85 1gpmD1 GLU 374 HB2 0.02 0.04 0.15 -0.04 2.09 2.26 1gpmD1 GLU 374 HB3 0.03 -0.03 0.10 -0.04 1.99 2.04 1gpmD1 GLU 374 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 1gpmD1 GLU 374 HG3 0.04 -0.03 -0.43 -0.04 2.34 1.87 1gpmD1 PRO 375 HA -0.01 0.11 0.37 -0.51 4.44 4.41 1gpmD1 PRO 375 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 1gpmD1 PRO 375 HB3 -0.02 0.08 0.02 -0.04 2.02 2.05 1gpmD1 PRO 375 HG2 -0.01 0.08 -0.02 -0.04 2.03 2.04 1gpmD1 PRO 375 HG3 -0.04 0.05 -0.06 -0.04 2.03 1.94 1gpmD1 PRO 375 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 1gpmD1 PRO 375 HD3 -0.00 0.27 -0.31 -0.04 3.65 3.57 1gpmD1 LEU 376 H 0.02 0.18 -0.21 -0.55 8.37 7.82 1gpmD1 LEU 376 HA 0.04 0.17 0.74 -0.75 4.35 4.55 1gpmD1 LEU 376 HB2 0.03 0.24 -0.14 -0.04 1.64 1.73 1gpmD1 LEU 376 HB3 0.04 -0.11 0.09 -0.04 1.64 1.61 1gpmD1 LEU 376 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 1gpmD1 LEU 376 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 1gpmD1 LEU 376 HD23 0.00 0.02 -0.25 -0.04 0.89 0.62 1gpmD1 LYS 377 H 0.04 0.34 -0.32 -0.55 8.42 7.93 1gpmD1 LYS 377 HA 0.07 -0.02 0.01 -0.75 4.32 3.62 1gpmD1 LYS 377 HB2 0.07 -0.06 -0.04 -0.04 1.87 1.80 1gpmD1 LYS 377 HB3 0.04 0.01 0.02 -0.04 1.79 1.83 1gpmD1 LYS 377 HG2 0.06 -0.02 -0.15 -0.04 1.46 1.31 1gpmD1 LYS 377 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 1gpmD1 LYS 377 HD2 0.04 0.20 0.02 -0.04 1.69 1.91 1gpmD1 LYS 377 HD3 0.08 -0.25 -0.06 -0.04 1.68 1.40 1gpmD1 LYS 377 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1gpmD1 LYS 377 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.91 1gpmD1 GLU 378 H 0.11 0.17 -0.31 -0.55 8.60 8.03 1gpmD1 GLU 378 HA -0.16 0.15 0.65 -0.75 4.29 4.18 1gpmD1 GLU 378 HB2 0.37 0.02 -0.02 -0.04 2.09 2.42 1gpmD1 GLU 378 HB3 0.33 0.02 0.10 -0.04 1.99 2.39 1gpmD1 GLU 378 HG2 0.12 0.03 -0.06 -0.04 2.34 2.39 1gpmD1 GLU 378 HG3 0.12 -0.06 -0.09 -0.04 2.34 2.28 1gpmD1 LEU 379 H 0.10 0.46 -0.13 -0.55 8.37 8.25 1gpmD1 LEU 379 HA 0.23 0.18 0.75 -0.75 4.35 4.76 1gpmD1 LEU 379 HB2 0.10 0.10 0.10 -0.04 1.64 1.90 1gpmD1 LEU 379 HB3 0.15 -0.06 0.04 -0.04 1.64 1.73 1gpmD1 LEU 379 HG 0.15 -0.05 -0.07 -0.04 1.64 1.64 1gpmD1 LEU 379 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1gpmD1 LEU 379 HD23 0.26 0.02 -0.14 -0.04 0.89 0.99 1gpmD1 PHE 380 H 0.36 0.14 0.21 -0.55 8.34 8.49 1gpmD1 PHE 380 HA 0.15 0.16 0.74 -0.75 4.62 4.91 1gpmD1 PHE 380 HB2 0.14 0.03 0.14 -0.04 3.15 3.42 1gpmD1 PHE 380 HB3 0.10 -0.11 0.14 -0.04 3.06 3.15 1gpmD1 PHE 380 HD2 0.12 -0.01 0.05 -0.04 7.28 7.39 1gpmD1 PHE 380 HE2 0.06 0.04 -0.05 -0.04 7.38 7.39 1gpmD1 PHE 380 HZ 0.15 -0.01 -0.03 -0.04 7.32 7.39 1gpmD1 LYS 381 H 0.26 0.19 0.17 -0.55 8.42 8.49 1gpmD1 LYS 381 HA 0.08 0.10 0.39 -0.75 4.32 4.15 1gpmD1 LYS 381 HB2 0.10 0.01 0.16 -0.04 1.87 2.10 1gpmD1 LYS 381 HB3 0.09 0.02 0.10 -0.04 1.79 1.96 1gpmD1 LYS 381 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 1gpmD1 LYS 381 HG3 0.00 0.06 -0.08 -0.04 1.46 1.40 1gpmD1 LYS 381 HD2 0.02 -0.03 0.08 -0.04 1.69 1.71 1gpmD1 LYS 381 HD3 0.04 -0.02 0.03 -0.04 1.68 1.70 1gpmD1 LYS 381 HE2 -0.00 0.14 0.02 -0.04 2.99 3.10 1gpmD1 LYS 381 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.88 1gpmD1 ASP 382 H 0.14 0.09 -0.11 -0.55 8.40 7.97 1gpmD1 ASP 382 HA 0.03 0.16 0.44 -0.75 4.63 4.50 1gpmD1 ASP 382 HB2 0.09 0.08 0.06 -0.04 2.71 2.90 1gpmD1 ASP 382 HB3 0.07 0.02 0.07 -0.04 2.70 2.83 1gpmD1 GLU 383 H 0.18 0.11 -0.42 -0.55 8.60 7.92 1gpmD1 GLU 383 HA 0.10 0.13 0.49 -0.75 4.29 4.26 1gpmD1 GLU 383 HB2 0.20 0.06 0.13 -0.04 2.09 2.45 1gpmD1 GLU 383 HB3 0.14 0.07 0.01 -0.04 1.99 2.17 1gpmD1 GLU 383 HG2 0.25 0.11 -0.03 -0.04 2.34 2.62 1gpmD1 GLU 383 HG3 0.32 -0.16 0.04 -0.04 2.34 2.50 1gpmD1 VAL 384 H 0.08 0.40 -0.09 -0.55 8.24 8.08 1gpmD1 VAL 384 HA 0.01 0.05 0.30 -0.75 4.13 3.74 1gpmD1 VAL 384 HB 0.02 0.14 0.14 -0.04 2.12 2.38 1gpmD1 VAL 384 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1gpmD1 VAL 384 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 1gpmD1 ARG 385 H -0.03 0.31 -0.39 -0.55 8.46 7.80 1gpmD1 ARG 385 HA -0.12 0.04 0.37 -0.75 4.34 3.87 1gpmD1 ARG 385 HB2 -0.12 0.11 0.10 -0.04 1.90 1.95 1gpmD1 ARG 385 HB3 -0.42 -0.01 -0.06 -0.04 1.80 1.27 1gpmD1 ARG 385 HG2 -0.35 0.04 0.01 -0.04 1.67 1.34 1gpmD1 ARG 385 HG3 -0.16 0.10 0.05 -0.04 1.67 1.62 1gpmD1 ARG 385 HD2 -0.25 -0.11 -0.06 -0.04 3.22 2.75 1gpmD1 ARG 385 HD3 -1.29 -0.02 -0.08 -0.04 3.22 1.78 1gpmD1 LYS 386 H 0.03 0.37 -0.13 -0.55 8.42 8.14 1gpmD1 LYS 386 HA 0.08 0.04 0.45 -0.75 4.32 4.13 1gpmD1 LYS 386 HB2 0.04 0.08 0.19 -0.04 1.87 2.13 1gpmD1 LYS 386 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 1gpmD1 LYS 386 HG2 0.10 -0.03 0.05 -0.04 1.46 1.54 1gpmD1 LYS 386 HG3 0.09 0.14 0.13 -0.04 1.46 1.79 1gpmD1 LYS 386 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 1gpmD1 LYS 386 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 1gpmD1 LYS 386 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.03 1gpmD1 LYS 386 HE3 0.10 0.01 -0.05 -0.04 2.99 3.01 1gpmD1 ILE 387 H -0.00 0.55 -0.12 -0.55 8.25 8.13 1gpmD1 ILE 387 HA -0.02 0.03 0.39 -0.75 4.18 3.82 1gpmD1 ILE 387 HB -0.05 0.02 0.04 -0.04 1.89 1.86 1gpmD1 ILE 387 HG12 -0.02 0.06 0.09 -0.04 1.49 1.58 1gpmD1 ILE 387 HG13 -0.03 0.04 -0.22 -0.04 1.21 0.97 1gpmD1 ILE 387 HG23 -0.08 0.03 0.02 -0.04 0.93 0.86 1gpmD1 ILE 387 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.68 1gpmD1 GLY 388 H -0.02 0.38 -0.36 -0.55 8.43 7.88 1gpmD1 GLY 388 HA2 -0.03 0.02 0.34 -0.51 4.01 3.82 1gpmD1 GLY 388 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1gpmD1 LEU 389 H 0.02 0.50 -0.14 -0.55 8.37 8.20 1gpmD1 LEU 389 HA 0.05 0.12 0.35 -0.75 4.35 4.11 1gpmD1 LEU 389 HB2 0.07 0.15 0.15 -0.04 1.64 1.97 1gpmD1 LEU 389 HB3 0.08 -0.04 -0.04 -0.04 1.64 1.60 1gpmD1 LEU 389 HG 0.14 0.09 -0.00 -0.04 1.64 1.83 1gpmD1 LEU 389 HD13 0.21 -0.03 -0.02 -0.04 0.93 1.05 1gpmD1 LEU 389 HD23 0.19 0.00 -0.07 -0.04 0.89 0.97 1gpmD1 GLU 390 H 0.01 0.38 -0.30 -0.55 8.60 8.14 1gpmD1 GLU 390 HA 0.01 -0.00 0.45 -0.75 4.29 4.00 1gpmD1 GLU 390 HB2 -0.01 0.17 0.16 -0.04 2.09 2.37 1gpmD1 GLU 390 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 1gpmD1 GLU 390 HG2 0.00 0.17 0.00 -0.04 2.34 2.48 1gpmD1 GLU 390 HG3 -0.02 -0.13 -0.08 -0.04 2.34 2.07 1gpmD1 LEU 391 H -0.02 0.44 -0.25 -0.55 8.37 7.99 1gpmD1 LEU 391 HA -0.01 0.09 0.58 -0.75 4.35 4.25 1gpmD1 LEU 391 HB2 -0.06 0.00 0.09 -0.04 1.64 1.63 1gpmD1 LEU 391 HB3 -0.06 -0.03 0.14 -0.04 1.64 1.65 1gpmD1 LEU 391 HG -0.03 0.13 -0.01 -0.04 1.64 1.69 1gpmD1 LEU 391 HD13 -0.03 -0.06 -0.14 -0.04 0.93 0.66 1gpmD1 LEU 391 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1gpmD1 GLY 392 H 0.01 0.37 -0.74 -0.55 8.43 7.52 1gpmD1 GLY 392 HA2 0.05 -0.00 0.25 -0.51 4.01 3.80 1gpmD1 GLY 392 HA3 0.06 0.06 0.30 -0.51 4.01 3.91 1gpmD1 LEU 393 H -0.05 0.38 -0.21 -0.55 8.37 7.94 1gpmD1 LEU 393 HA -0.02 0.08 0.40 -0.75 4.35 4.06 1gpmD1 LEU 393 HB2 -0.03 -0.04 -0.19 -0.04 1.64 1.34 1gpmD1 LEU 393 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.46 1gpmD1 LEU 393 HG -0.23 0.13 -0.15 -0.04 1.64 1.35 1gpmD1 LEU 393 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1gpmD1 LEU 393 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.54 1gpmD1 PRO 394 HA 0.06 0.15 0.54 -0.51 4.44 4.69 1gpmD1 PRO 394 HB2 0.02 -0.20 -0.05 -0.04 2.28 2.01 1gpmD1 PRO 394 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1gpmD1 PRO 394 HG2 -0.05 0.01 0.04 -0.04 2.03 1.99 1gpmD1 PRO 394 HG3 -0.04 0.16 0.05 -0.04 2.03 2.15 1gpmD1 PRO 394 HD2 0.00 -0.00 0.12 -0.04 3.68 3.76 1gpmD1 PRO 394 HD3 0.05 0.21 0.18 -0.04 3.65 4.05 1gpmD1 TYR 395 H 0.19 0.19 0.14 -0.55 8.29 8.25 1gpmD1 TYR 395 HA 0.17 0.14 0.29 -0.75 4.56 4.40 1gpmD1 TYR 395 HB2 0.02 0.09 0.12 -0.04 3.06 3.25 1gpmD1 TYR 395 HB3 -0.00 -0.06 0.14 -0.04 2.98 3.01 1gpmD1 TYR 395 HD2 -0.04 0.00 -0.18 -0.04 7.15 6.89 1gpmD1 TYR 395 HE2 -0.33 0.02 -0.07 -0.04 6.85 6.43 1gpmD1 ASP 396 H 0.19 0.11 -0.08 -0.55 8.40 8.08 1gpmD1 ASP 396 HA 0.13 0.12 0.25 -0.75 4.63 4.37 1gpmD1 ASP 396 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 1gpmD1 ASP 396 HB3 -0.05 0.04 -0.02 -0.04 2.70 2.63 1gpmD1 MET 397 H 0.03 0.16 -0.50 -0.55 8.47 7.61 1gpmD1 MET 397 HA -0.00 0.10 0.50 -0.75 4.52 4.36 1gpmD1 MET 397 HB2 0.02 0.00 0.04 -0.04 2.15 2.17 1gpmD1 MET 397 HB3 0.00 -0.07 0.00 -0.04 2.03 1.92 1gpmD1 MET 397 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.56 1gpmD1 MET 397 HG3 0.01 0.15 -0.17 -0.04 2.56 2.51 1gpmD1 MET 397 HE3 0.07 -0.01 -0.20 -0.04 2.10 1.92 1gpmD1 LEU 398 H -0.02 0.39 -0.17 -0.55 8.37 8.01 1gpmD1 LEU 398 HA -0.11 -0.01 0.46 -0.75 4.35 3.94 1gpmD1 LEU 398 HB2 -0.13 0.13 0.07 -0.04 1.64 1.67 1gpmD1 LEU 398 HB3 -0.35 -0.09 0.00 -0.04 1.64 1.17 1gpmD1 LEU 398 HG -0.02 0.10 -0.17 -0.04 1.64 1.51 1gpmD1 LEU 398 HD13 -0.00 0.03 -0.25 -0.04 0.93 0.67 1gpmD1 LEU 398 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.68 1gpmD1 TYR 399 H -0.03 0.37 -0.24 -0.55 8.29 7.84 1gpmD1 TYR 399 HA -0.08 0.17 0.82 -0.75 4.56 4.71 1gpmD1 TYR 399 HB2 -0.36 0.00 -0.03 -0.04 3.06 2.63 1gpmD1 TYR 399 HB3 -0.08 -0.03 0.12 -0.04 2.98 2.95 1gpmD1 TYR 399 HD2 -0.55 0.13 -0.01 -0.04 7.15 6.68 1gpmD1 TYR 399 HE2 -0.18 -0.01 -0.07 -0.04 6.85 6.55 1gpmD1 ARG 400 H -0.00 0.14 -0.53 -0.55 8.46 7.52 1gpmD1 ARG 400 HA 0.13 0.07 0.68 -0.75 4.34 4.46 1gpmD1 ARG 400 HB2 0.11 -0.09 0.12 -0.04 1.90 2.00 1gpmD1 ARG 400 HB3 0.01 0.16 0.14 -0.04 1.80 2.07 1gpmD1 ARG 400 HG2 0.02 0.28 0.07 -0.04 1.67 2.00 1gpmD1 ARG 400 HG3 0.06 -0.03 -0.27 -0.04 1.67 1.40 1gpmD1 ARG 400 HD2 0.03 -0.11 -0.03 -0.04 3.22 3.07 1gpmD1 ARG 400 HD3 0.05 0.04 -0.03 -0.04 3.22 3.23 1gpmD1 HIS 401 H 0.04 0.04 0.13 -0.55 8.41 8.07 1gpmD1 HIS 401 HA 0.07 0.15 0.52 -0.75 4.63 4.61 1gpmD1 HIS 401 HB2 0.04 -0.08 0.11 -0.04 3.26 3.29 1gpmD1 HIS 401 HB3 0.05 0.03 0.17 -0.04 3.20 3.40 1gpmD1 HIS 401 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.92 1gpmD1 HIS 401 HE1 -0.84 -0.09 0.01 -0.04 7.75 6.78 1gpmD1 PRO 402 HA 0.12 -0.01 0.39 -0.51 4.44 4.44 1gpmD1 PRO 402 HB2 0.07 -0.03 -0.08 -0.04 2.28 2.21 1gpmD1 PRO 402 HB3 0.07 -0.04 0.03 -0.04 2.02 2.05 1gpmD1 PRO 402 HG2 0.08 -0.00 0.07 -0.04 2.03 2.13 1gpmD1 PRO 402 HG3 0.09 0.05 0.10 -0.04 2.03 2.22 1gpmD1 PRO 402 HD2 0.12 0.10 0.23 -0.04 3.68 4.09 1gpmD1 PRO 402 HD3 0.17 0.23 0.30 -0.04 3.65 4.31 1gpmD1 PHE 403 H 0.18 0.15 0.14 -0.55 8.34 8.25 1gpmD1 PHE 403 HA -0.03 0.21 0.83 -0.75 4.62 4.87 1gpmD1 PHE 403 HB2 0.03 0.09 -0.07 -0.04 3.15 3.16 1gpmD1 PHE 403 HB3 0.01 -0.07 0.08 -0.04 3.06 3.03 1gpmD1 PHE 403 HD2 -0.00 0.05 -0.01 -0.04 7.28 7.27 1gpmD1 PHE 403 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.31 1gpmD1 PHE 403 HZ -0.01 -0.03 0.01 -0.04 7.32 7.26 1gpmD1 PRO 404 HA -0.16 0.03 0.43 -0.51 4.44 4.23 1gpmD1 PRO 404 HB2 -0.39 -0.06 0.00 -0.04 2.28 1.79 1gpmD1 PRO 404 HB3 -0.21 0.04 0.06 -0.04 2.02 1.87 1gpmD1 PRO 404 HG2 -0.38 0.07 -0.01 -0.04 2.03 1.66 1gpmD1 PRO 404 HG3 -0.25 0.06 -0.00 -0.04 2.03 1.79 1gpmD1 PRO 404 HD2 -0.90 0.06 0.13 -0.04 3.68 2.93 1gpmD1 PRO 404 HD3 -0.21 0.27 0.18 -0.04 3.65 3.85 1gpmD1 GLY 405 H -0.13 0.13 0.18 -0.55 8.43 8.06 1gpmD1 GLY 405 HA2 -0.13 0.07 0.39 -0.51 4.01 3.83 1gpmD1 GLY 405 HA3 -0.13 0.04 0.32 -0.51 4.01 3.73 1gpmD1 PRO 406 HA -0.09 0.15 0.57 -0.51 4.44 4.56 1gpmD1 PRO 406 HB2 -0.11 -0.02 -0.11 -0.04 2.28 1.99 1gpmD1 PRO 406 HB3 -0.05 0.05 0.02 -0.04 2.02 1.99 1gpmD1 PRO 406 HG2 -0.07 0.05 -0.01 -0.04 2.03 1.96 1gpmD1 PRO 406 HG3 -0.07 0.10 -0.05 -0.04 2.03 1.97 1gpmD1 PRO 406 HD2 -0.17 0.05 -0.06 -0.04 3.68 3.45 1gpmD1 PRO 406 HD3 -0.12 0.01 0.09 -0.04 3.65 3.59 1gpmD1 GLY 407 H -0.41 0.45 -0.52 -0.55 8.43 7.40 1gpmD1 GLY 407 HA2 -1.07 0.07 0.28 -0.51 4.01 2.77 1gpmD1 GLY 407 HA3 -0.24 0.17 0.32 -0.51 4.01 3.75 1gpmD1 LEU 408 H 0.01 0.58 0.23 -0.55 8.37 8.64 1gpmD1 LEU 408 HA -0.03 0.04 0.27 -0.75 4.35 3.88 1gpmD1 LEU 408 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 1gpmD1 LEU 408 HB3 0.01 -0.01 0.05 -0.04 1.64 1.66 1gpmD1 LEU 408 HG 0.16 0.09 -0.19 -0.04 1.64 1.65 1gpmD1 LEU 408 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1gpmD1 LEU 408 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 1gpmD1 GLY 409 H -0.07 0.51 -0.57 -0.55 8.43 7.74 1gpmD1 GLY 409 HA2 -0.01 0.05 0.40 -0.51 4.01 3.94 1gpmD1 GLY 409 HA3 -0.02 0.09 0.25 -0.51 4.01 3.81 1gpmD1 VAL 410 H -0.08 0.40 -0.26 -0.55 8.24 7.75 1gpmD1 VAL 410 HA 0.00 0.26 0.74 -0.75 4.13 4.38 1gpmD1 VAL 410 HB -0.02 -0.21 0.16 -0.04 2.12 2.00 1gpmD1 VAL 410 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 1gpmD1 VAL 410 HG23 -0.13 0.01 -0.12 -0.04 0.95 0.67 1gpmD1 ARG 411 H -0.03 0.31 -0.70 -0.55 8.46 7.49 1gpmD1 ARG 411 HA -0.02 0.10 0.84 -0.75 4.34 4.50 1gpmD1 ARG 411 HB2 -0.01 -0.03 -0.02 -0.04 1.90 1.80 1gpmD1 ARG 411 HB3 0.01 0.11 0.19 -0.04 1.80 2.07 1gpmD1 ARG 411 HG2 -0.13 0.03 -0.36 -0.04 1.67 1.16 1gpmD1 ARG 411 HG3 -0.15 0.13 -0.31 -0.04 1.67 1.30 1gpmD1 ARG 411 HD2 -0.09 -0.04 -0.14 -0.04 3.22 2.92 1gpmD1 ARG 411 HD3 -0.04 0.10 -0.03 -0.04 3.22 3.20 1gpmD1 VAL 412 H 0.01 0.33 -0.29 -0.55 8.24 7.74 1gpmD1 VAL 412 HA 0.10 0.04 0.77 -0.75 4.13 4.28 1gpmD1 VAL 412 HB -0.01 0.09 0.14 -0.04 2.12 2.30 1gpmD1 VAL 412 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.75 1gpmD1 VAL 412 HG23 -0.06 -0.03 -0.11 -0.04 0.95 0.72 1gpmD1 LEU 413 H 0.07 0.40 0.02 -0.55 8.37 8.31 1gpmD1 LEU 413 HA 0.08 -0.03 0.47 -0.75 4.35 4.12 1gpmD1 LEU 413 HB2 0.06 0.03 0.18 -0.04 1.64 1.87 1gpmD1 LEU 413 HB3 0.11 -0.03 0.02 -0.04 1.64 1.70 1gpmD1 LEU 413 HG -0.03 0.16 -0.03 -0.04 1.64 1.70 1gpmD1 LEU 413 HD13 0.27 -0.02 -0.05 -0.04 0.93 1.08 1gpmD1 LEU 413 HD23 0.17 -0.02 -0.18 -0.04 0.89 0.82 1gpmD1 GLY 414 H 0.06 0.07 0.21 -0.55 8.43 8.23 1gpmD1 GLY 414 HA2 0.05 0.14 0.47 -0.51 4.01 4.16 1gpmD1 GLY 414 HA3 0.06 0.00 0.64 -0.51 4.01 4.20 1gpmD1 GLU 415 H 0.07 0.02 0.18 -0.55 8.60 8.32 1gpmD1 GLU 415 HA 0.05 0.36 0.55 -0.75 4.29 4.50 1gpmD1 GLU 415 HB2 0.06 0.03 -0.01 -0.04 2.09 2.13 1gpmD1 GLU 415 HB3 0.11 -0.08 0.06 -0.04 1.99 2.04 1gpmD1 GLU 415 HG2 0.03 0.05 -0.34 -0.04 2.34 2.04 1gpmD1 GLU 415 HG3 0.03 0.11 -0.00 -0.04 2.34 2.44 1gpmD1 VAL 416 H 0.03 0.26 0.15 -0.55 8.24 8.13 1gpmD1 VAL 416 HA 0.04 0.12 0.73 -0.75 4.13 4.27 1gpmD1 VAL 416 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 1gpmD1 VAL 416 HG13 -0.03 -0.05 -0.20 -0.04 0.97 0.65 1gpmD1 VAL 416 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 1gpmD1 LYS 417 H -0.13 0.24 0.17 -0.55 8.42 8.15 1gpmD1 LYS 417 HA -0.18 0.22 0.81 -0.75 4.32 4.42 1gpmD1 LYS 417 HB2 -1.34 -0.08 0.06 -0.04 1.87 0.48 1gpmD1 LYS 417 HB3 -0.49 -0.08 0.06 -0.04 1.79 1.24 1gpmD1 LYS 417 HG2 -0.18 0.07 -0.11 -0.04 1.46 1.20 1gpmD1 LYS 417 HG3 -0.18 0.10 -0.38 -0.04 1.46 0.96 1gpmD1 LYS 417 HD2 -0.90 -0.02 -0.04 -0.04 1.69 0.69 1gpmD1 LYS 417 HD3 -0.27 -0.02 -0.02 -0.04 1.68 1.34 1gpmD1 LYS 417 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1gpmD1 LYS 417 HE3 0.14 0.06 -0.08 -0.04 2.99 3.07 1gpmD1 LYS 418 H -0.15 0.24 0.12 -0.55 8.42 8.08 1gpmD1 LYS 418 HA -0.10 0.11 0.36 -0.75 4.32 3.94 1gpmD1 LYS 418 HB2 -0.06 0.04 0.13 -0.04 1.87 1.94 1gpmD1 LYS 418 HB3 -0.09 0.01 0.11 -0.04 1.79 1.79 1gpmD1 LYS 418 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.27 1gpmD1 LYS 418 HG3 -0.04 0.02 0.07 -0.04 1.46 1.47 1gpmD1 LYS 418 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 1gpmD1 LYS 418 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 1gpmD1 LYS 418 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1gpmD1 LYS 418 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1gpmD1 GLU 419 H -0.26 0.09 -0.22 -0.55 8.60 7.66 1gpmD1 GLU 419 HA -0.11 0.07 0.30 -0.75 4.29 3.80 1gpmD1 GLU 419 HB2 -0.21 -0.02 0.09 -0.04 2.09 1.91 1gpmD1 GLU 419 HB3 -0.51 0.02 0.01 -0.04 1.99 1.47 1gpmD1 GLU 419 HG2 0.01 0.04 -0.05 -0.04 2.34 2.31 1gpmD1 GLU 419 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1gpmD1 TYR 420 H -0.59 0.18 -0.27 -0.55 8.29 7.07 1gpmD1 TYR 420 HA -0.80 0.10 0.46 -0.75 4.56 3.56 1gpmD1 TYR 420 HB2 -0.57 0.01 0.15 -0.04 3.06 2.62 1gpmD1 TYR 420 HB3 -1.66 0.04 0.02 -0.04 2.98 1.34 1gpmD1 TYR 420 HD2 -0.57 0.07 -0.03 -0.04 7.15 6.59 1gpmD1 TYR 420 HE2 -0.31 0.05 -0.05 -0.04 6.85 6.51 1gpmD1 CYS 421 H -0.17 0.45 0.01 -0.55 8.50 8.24 1gpmD1 CYS 421 HA -0.07 0.04 0.43 -0.75 4.58 4.22 1gpmD1 CYS 421 HB2 -0.06 0.05 0.14 -0.04 2.97 3.06 1gpmD1 CYS 421 HB3 -0.03 0.00 0.06 -0.04 2.97 2.97 1gpmD1 ASP 422 H -0.08 0.69 -0.13 -0.55 8.40 8.33 1gpmD1 ASP 422 HA -0.00 -0.04 0.39 -0.75 4.63 4.22 1gpmD1 ASP 422 HB2 -0.03 0.16 0.13 -0.04 2.71 2.93 1gpmD1 ASP 422 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 1gpmD1 LEU 423 H -0.03 0.46 -0.11 -0.55 8.37 8.15 1gpmD1 LEU 423 HA 0.07 0.02 0.38 -0.75 4.35 4.07 1gpmD1 LEU 423 HB2 0.02 0.09 0.18 -0.04 1.64 1.89 1gpmD1 LEU 423 HB3 0.19 -0.03 -0.10 -0.04 1.64 1.66 1gpmD1 LEU 423 HG 0.10 0.05 0.08 -0.04 1.64 1.83 1gpmD1 LEU 423 HD13 0.32 -0.01 -0.04 -0.04 0.93 1.16 1gpmD1 LEU 423 HD23 0.15 0.02 -0.07 -0.04 0.89 0.95 1gpmD1 LEU 424 H -0.01 0.56 -0.23 -0.55 8.37 8.14 1gpmD1 LEU 424 HA 0.12 0.02 0.40 -0.75 4.35 4.14 1gpmD1 LEU 424 HB2 0.05 0.08 0.08 -0.04 1.64 1.80 1gpmD1 LEU 424 HB3 0.02 0.07 0.14 -0.04 1.64 1.83 1gpmD1 LEU 424 HG 0.10 -0.08 -0.19 -0.04 1.64 1.42 1gpmD1 LEU 424 HD13 0.11 0.01 -0.18 -0.04 0.93 0.82 1gpmD1 LEU 424 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1gpmD1 ARG 425 H 0.04 0.67 -0.04 -0.55 8.46 8.58 1gpmD1 ARG 425 HA 0.08 -0.03 0.41 -0.75 4.34 4.04 1gpmD1 ARG 425 HB2 0.04 0.16 0.16 -0.04 1.90 2.21 1gpmD1 ARG 425 HB3 0.04 -0.19 0.05 -0.04 1.80 1.66 1gpmD1 ARG 425 HG2 0.05 -0.12 0.08 -0.04 1.67 1.64 1gpmD1 ARG 425 HG3 0.04 0.31 0.09 -0.04 1.67 2.07 1gpmD1 ARG 425 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 1gpmD1 ARG 425 HD3 0.03 -0.18 -0.32 -0.04 3.22 2.70 1gpmD1 ARG 426 H 0.06 0.45 -0.17 -0.55 8.46 8.24 1gpmD1 ARG 426 HA 0.06 -0.01 0.47 -0.75 4.34 4.11 1gpmD1 ARG 426 HB2 0.06 0.17 0.13 -0.04 1.90 2.22 1gpmD1 ARG 426 HB3 0.05 -0.01 0.01 -0.04 1.80 1.82 1gpmD1 ARG 426 HG2 0.04 -0.07 0.04 -0.04 1.67 1.64 1gpmD1 ARG 426 HG3 0.04 0.13 0.12 -0.04 1.67 1.92 1gpmD1 ARG 426 HD2 0.05 0.05 -0.01 -0.04 3.22 3.27 1gpmD1 ARG 426 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 1gpmD1 ALA 427 H 0.08 0.52 -0.11 -0.55 8.40 8.34 1gpmD1 ALA 427 HA 0.08 0.01 0.40 -0.75 4.34 4.08 1gpmD1 ALA 427 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 1gpmD1 ASP 428 H 0.12 0.65 -0.16 -0.55 8.40 8.46 1gpmD1 ASP 428 HA 0.26 0.03 0.52 -0.75 4.63 4.68 1gpmD1 ASP 428 HB2 0.16 0.11 0.10 -0.04 2.71 3.05 1gpmD1 ASP 428 HB3 0.14 0.01 0.10 -0.04 2.70 2.91 1gpmD1 ALA 429 H 0.10 0.66 -0.06 -0.55 8.40 8.56 1gpmD1 ALA 429 HA 0.08 -0.02 0.41 -0.75 4.34 4.05 1gpmD1 ALA 429 HB3 0.06 0.03 0.16 -0.04 1.41 1.62 1gpmD1 ILE 430 H 0.11 0.54 -0.21 -0.55 8.25 8.13 1gpmD1 ILE 430 HA 0.09 0.01 0.35 -0.75 4.18 3.88 1gpmD1 ILE 430 HB 0.10 0.15 0.09 -0.04 1.89 2.18 1gpmD1 ILE 430 HG12 0.05 -0.05 -0.02 -0.04 1.49 1.43 1gpmD1 ILE 430 HG13 0.07 0.17 0.06 -0.04 1.21 1.46 1gpmD1 ILE 430 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.81 1gpmD1 ILE 430 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.70 1gpmD1 PHE 431 H 0.28 0.36 -0.29 -0.55 8.34 8.14 1gpmD1 PHE 431 HA 0.10 -0.01 0.37 -0.75 4.62 4.33 1gpmD1 PHE 431 HB2 0.08 0.09 0.10 -0.04 3.15 3.38 1gpmD1 PHE 431 HB3 0.12 0.11 0.15 -0.04 3.06 3.39 1gpmD1 PHE 431 HD2 0.15 -0.04 -0.11 -0.04 7.28 7.25 1gpmD1 PHE 431 HE2 0.28 0.03 -0.04 -0.04 7.38 7.60 1gpmD1 PHE 431 HZ 0.20 0.00 -0.11 -0.04 7.32 7.37 1gpmD1 ILE 432 H 0.14 0.64 -0.04 -0.55 8.25 8.44 1gpmD1 ILE 432 HA -0.05 0.01 0.45 -0.75 4.18 3.84 1gpmD1 ILE 432 HB 0.09 0.07 0.08 -0.04 1.89 2.10 1gpmD1 ILE 432 HG12 0.11 0.12 0.07 -0.04 1.49 1.75 1gpmD1 ILE 432 HG13 0.13 -0.03 0.03 -0.04 1.21 1.30 1gpmD1 ILE 432 HG23 0.23 -0.01 -0.03 -0.04 0.93 1.08 1gpmD1 ILE 432 HD13 -0.04 0.05 -0.02 -0.04 0.88 0.84 1gpmD1 GLU 433 H 0.10 0.54 -0.23 -0.55 8.60 8.46 1gpmD1 GLU 433 HA 0.05 -0.00 0.43 -0.75 4.29 4.01 1gpmD1 GLU 433 HB2 0.06 0.08 0.12 -0.04 2.09 2.31 1gpmD1 GLU 433 HB3 0.09 0.13 0.22 -0.04 1.99 2.39 1gpmD1 GLU 433 HG2 0.06 -0.03 -0.19 -0.04 2.34 2.14 1gpmD1 GLU 433 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 1gpmD1 GLU 434 H 0.16 0.60 -0.12 -0.55 8.60 8.69 1gpmD1 GLU 434 HA 0.17 0.02 0.38 -0.75 4.29 4.11 1gpmD1 GLU 434 HB2 0.28 0.14 0.13 -0.04 2.09 2.61 1gpmD1 GLU 434 HB3 0.35 -0.07 -0.02 -0.04 1.99 2.20 1gpmD1 GLU 434 HG2 0.10 0.13 0.06 -0.04 2.34 2.59 1gpmD1 GLU 434 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 1gpmD1 LEU 435 H 0.20 0.51 -0.15 -0.55 8.37 8.39 1gpmD1 LEU 435 HA -0.11 0.01 0.37 -0.75 4.35 3.86 1gpmD1 LEU 435 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 1gpmD1 LEU 435 HB3 0.01 -0.12 -0.12 -0.04 1.64 1.37 1gpmD1 LEU 435 HG -0.01 0.12 -0.00 -0.04 1.64 1.70 1gpmD1 LEU 435 HD13 -0.59 -0.00 -0.11 -0.04 0.93 0.19 1gpmD1 LEU 435 HD23 -0.33 -0.02 -0.13 -0.04 0.89 0.37 1gpmD1 ARG 436 H 0.10 0.62 -0.14 -0.55 8.46 8.48 1gpmD1 ARG 436 HA 0.02 -0.09 0.50 -0.75 4.34 4.02 1gpmD1 ARG 436 HB2 -0.00 0.21 0.21 -0.04 1.90 2.27 1gpmD1 ARG 436 HB3 -0.06 -0.02 -0.00 -0.04 1.80 1.68 1gpmD1 ARG 436 HG2 -0.32 -0.10 0.07 -0.04 1.67 1.28 1gpmD1 ARG 436 HG3 -0.18 0.06 0.04 -0.04 1.67 1.54 1gpmD1 ARG 436 HD2 -0.20 -0.00 -0.00 -0.04 3.22 2.97 1gpmD1 ARG 436 HD3 -0.23 -0.03 0.03 -0.04 3.22 2.95 1gpmD1 LYS 437 H 0.06 0.44 -0.15 -0.55 8.42 8.21 1gpmD1 LYS 437 HA 0.02 0.03 0.37 -0.75 4.32 3.99 1gpmD1 LYS 437 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 1gpmD1 LYS 437 HB3 0.10 0.09 0.19 -0.04 1.79 2.12 1gpmD1 LYS 437 HG2 0.06 0.01 -0.26 -0.04 1.46 1.23 1gpmD1 LYS 437 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 1gpmD1 LYS 437 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 1gpmD1 LYS 437 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 1gpmD1 LYS 437 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 1gpmD1 LYS 437 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 1gpmD1 ALA 438 H 0.08 0.56 -0.07 -0.55 8.40 8.43 1gpmD1 ALA 438 HA 0.04 0.05 0.37 -0.75 4.34 4.05 1gpmD1 ALA 438 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 1gpmD1 ASP 439 H 0.01 0.34 -0.85 -0.55 8.40 7.35 1gpmD1 ASP 439 HA 0.00 0.02 0.32 -0.75 4.63 4.22 1gpmD1 ASP 439 HB2 -0.01 0.06 -0.09 -0.04 2.71 2.63 1gpmD1 ASP 439 HB3 -0.01 0.13 0.18 -0.04 2.70 2.96 1gpmD1 LEU 440 H -0.03 0.52 0.01 -0.55 8.37 8.33 1gpmD1 LEU 440 HA -0.05 0.22 0.84 -0.75 4.35 4.60 1gpmD1 LEU 440 HB2 -0.29 0.01 0.01 -0.04 1.64 1.32 1gpmD1 LEU 440 HB3 -0.21 -0.04 -0.01 -0.04 1.64 1.34 1gpmD1 LEU 440 HG -0.18 0.17 -0.35 -0.04 1.64 1.25 1gpmD1 LEU 440 HD13 -0.66 -0.03 -0.04 -0.04 0.93 0.16 1gpmD1 LEU 440 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.73 1gpmD1 TYR 441 H 0.11 0.25 -0.04 -0.55 8.29 8.06 1gpmD1 TYR 441 HA 0.04 0.06 0.26 -0.75 4.56 4.17 1gpmD1 TYR 441 HB2 -0.05 -0.04 -0.20 -0.04 3.06 2.73 1gpmD1 TYR 441 HB3 -0.03 0.01 0.01 -0.04 2.98 2.92 1gpmD1 TYR 441 HD2 -0.11 0.02 -0.21 -0.04 7.15 6.81 1gpmD1 TYR 441 HE2 -0.30 0.07 0.04 -0.04 6.85 6.62 1gpmD1 ASP 442 H 0.16 0.09 -0.30 -0.55 8.40 7.80 1gpmD1 ASP 442 HA 0.23 0.22 0.59 -0.75 4.63 4.91 1gpmD1 ASP 442 HB2 0.11 0.02 0.09 -0.04 2.71 2.89 1gpmD1 ASP 442 HB3 0.15 -0.02 0.01 -0.04 2.70 2.80 1gpmD1 LYS 443 H 0.05 0.39 -0.68 -0.55 8.42 7.63 1gpmD1 LYS 443 HA 0.01 0.10 0.65 -0.75 4.32 4.32 1gpmD1 LYS 443 HB2 -0.03 0.11 0.08 -0.04 1.87 1.98 1gpmD1 LYS 443 HB3 -0.03 -0.08 0.11 -0.04 1.79 1.75 1gpmD1 LYS 443 HG2 -0.00 -0.19 -0.09 -0.04 1.46 1.13 1gpmD1 LYS 443 HG3 -0.03 0.02 0.14 -0.04 1.46 1.55 1gpmD1 LYS 443 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1gpmD1 LYS 443 HD3 0.01 0.00 -0.32 -0.04 1.68 1.33 1gpmD1 LYS 443 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.81 1gpmD1 LYS 443 HE3 -0.01 0.09 0.08 -0.04 2.99 3.11 1gpmD1 VAL 444 H 0.02 0.33 -0.23 -0.55 8.24 7.81 1gpmD1 VAL 444 HA -0.05 0.10 0.87 -0.75 4.13 4.30 1gpmD1 VAL 444 HB -0.10 0.10 0.10 -0.04 2.12 2.18 1gpmD1 VAL 444 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.63 1gpmD1 VAL 444 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 1gpmD1 SER 445 H -0.10 0.36 0.41 -0.55 8.46 8.58 1gpmD1 SER 445 HA -0.09 0.16 0.58 -0.75 4.49 4.38 1gpmD1 SER 445 HB2 -0.06 -0.04 0.02 -0.04 3.95 3.83 1gpmD1 SER 445 HB3 -0.03 0.02 0.08 -0.04 3.93 3.95 1gpmD1 GLN 446 H -0.21 0.31 0.17 -0.55 8.47 8.20 1gpmD1 GLN 446 HA -0.34 0.19 0.68 -0.75 4.36 4.15 1gpmD1 GLN 446 HB2 0.05 -0.11 -0.11 -0.04 2.15 1.93 1gpmD1 GLN 446 HB3 0.29 -0.00 -0.14 -0.04 2.02 2.12 1gpmD1 GLN 446 HG2 0.04 0.16 -0.01 -0.04 2.40 2.54 1gpmD1 GLN 446 HG3 0.15 -0.08 -0.09 -0.04 2.39 2.33 1gpmD1 GLN 446 HE21 0.03 0.15 0.00 -0.04 6.97 7.11 1gpmD1 GLN 446 HE22 0.01 -0.15 -0.09 -0.04 7.69 7.42 1gpmD1 ALA 447 H 0.18 0.25 0.05 -0.55 8.40 8.33 1gpmD1 ALA 447 HA 0.03 0.33 0.91 -0.75 4.34 4.86 1gpmD1 ALA 447 HB3 -0.17 0.01 -0.03 -0.04 1.41 1.18 1gpmD1 PHE 448 H -0.15 0.68 0.38 -0.55 8.34 8.69 1gpmD1 PHE 448 HA 0.28 0.11 0.64 -0.75 4.62 4.90 1gpmD1 PHE 448 HB2 0.13 0.01 0.14 -0.04 3.15 3.39 1gpmD1 PHE 448 HB3 0.16 0.09 -0.00 -0.04 3.06 3.27 1gpmD1 PHE 448 HD2 0.04 -0.00 -0.34 -0.04 7.28 6.93 1gpmD1 PHE 448 HE2 0.03 -0.05 -0.16 -0.04 7.38 7.17 1gpmD1 PHE 448 HZ 0.10 0.11 -0.38 -0.04 7.32 7.11 1gpmD1 THR 449 H 0.35 0.19 0.22 -0.55 8.28 8.48 1gpmD1 THR 449 HA -0.03 0.34 1.10 -0.75 4.39 5.05 1gpmD1 THR 449 HB 0.14 -0.06 0.04 -0.04 4.32 4.40 1gpmD1 THR 449 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.06 1gpmD1 VAL 450 H -0.20 0.63 0.38 -0.55 8.24 8.50 1gpmD1 VAL 450 HA -0.10 0.28 0.99 -0.75 4.13 4.55 1gpmD1 VAL 450 HB -0.88 -0.08 0.07 -0.04 2.12 1.20 1gpmD1 VAL 450 HG13 -0.62 0.01 -0.12 -0.04 0.97 0.20 1gpmD1 VAL 450 HG23 -0.69 0.01 -0.16 -0.04 0.95 0.06 1gpmD1 PHE 451 H 0.02 0.64 0.32 -0.55 8.34 8.76 1gpmD1 PHE 451 HA -0.13 0.15 0.99 -0.75 4.62 4.88 1gpmD1 PHE 451 HB2 -0.10 -0.01 0.09 -0.04 3.15 3.09 1gpmD1 PHE 451 HB3 -0.14 -0.07 0.30 -0.04 3.06 3.11 1gpmD1 PHE 451 HD2 -0.25 -0.02 -0.14 -0.04 7.28 6.82 1gpmD1 PHE 451 HE2 -0.93 -0.00 -0.08 -0.04 7.38 6.33 1gpmD1 PHE 451 HZ -2.39 -0.02 -0.03 -0.04 7.32 4.83 1gpmD1 LEU 452 H -0.60 0.65 0.39 -0.55 8.37 8.26 1gpmD1 LEU 452 HA -0.16 0.14 0.80 -0.75 4.35 4.38 1gpmD1 LEU 452 HB2 -0.18 0.05 0.13 -0.04 1.64 1.60 1gpmD1 LEU 452 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 1gpmD1 LEU 452 HG -0.26 -0.02 -0.20 -0.04 1.64 1.11 1gpmD1 LEU 452 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.61 1gpmD1 LEU 452 HD23 -0.13 0.01 -0.18 -0.04 0.89 0.55 1gpmD1 PRO 453 HA -0.19 0.10 0.57 -0.51 4.44 4.42 1gpmD1 PRO 453 HB2 0.09 -0.03 0.23 -0.04 2.28 2.53 1gpmD1 PRO 453 HB3 -0.14 0.08 0.12 -0.04 2.02 2.04 1gpmD1 PRO 453 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 1gpmD1 PRO 453 HG3 0.04 0.13 0.04 -0.04 2.03 2.19 1gpmD1 PRO 453 HD2 -0.00 0.01 0.20 -0.04 3.68 3.85 1gpmD1 PRO 453 HD3 -0.01 0.28 0.18 -0.04 3.65 4.06 1gpmD1 VAL 454 H 0.14 0.53 -0.30 -0.55 8.24 8.06 1gpmD1 VAL 454 HA 0.11 0.14 0.82 -0.75 4.13 4.45 1gpmD1 VAL 454 HB 0.02 0.06 0.02 -0.04 2.12 2.18 1gpmD1 VAL 454 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1gpmD1 VAL 454 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 1gpmD1 ARG 455 H -0.08 0.10 0.13 -0.55 8.46 8.05 1gpmD1 ARG 455 HA -0.19 0.36 1.05 -0.75 4.34 4.81 1gpmD1 ARG 455 HB2 -0.20 -0.07 0.01 -0.04 1.90 1.60 1gpmD1 ARG 455 HB3 -0.15 0.03 -0.02 -0.04 1.80 1.63 1gpmD1 ARG 455 HG2 -1.11 0.08 -0.30 -0.04 1.67 0.30 1gpmD1 ARG 455 HG3 -0.80 -0.10 -0.26 -0.04 1.67 0.47 1gpmD1 ARG 455 HD2 -0.37 -0.04 -0.07 -0.04 3.22 2.70 1gpmD1 ARG 455 HD3 -0.38 0.02 -0.11 -0.04 3.22 2.71 1gpmD1 SER 456 H -0.05 0.56 0.25 -0.55 8.46 8.67 1gpmD1 SER 456 HA 0.02 0.09 0.65 -0.75 4.49 4.50 1gpmD1 SER 456 HB2 -0.02 -0.03 -0.21 -0.04 3.95 3.65 1gpmD1 SER 456 HB3 -0.03 0.09 -0.06 -0.04 3.93 3.89 1gpmD1 VAL 457 H -0.05 0.08 0.13 -0.55 8.24 7.85 1gpmD1 VAL 457 HA -0.39 0.30 0.67 -0.75 4.13 3.96 1gpmD1 VAL 457 HB -0.09 -0.05 0.16 -0.04 2.12 2.10 1gpmD1 VAL 457 HG13 -0.17 0.04 -0.08 -0.04 0.97 0.73 1gpmD1 VAL 457 HG23 -0.15 -0.02 0.06 -0.04 0.95 0.81 1gpmD1 GLY 458 H -0.24 0.48 0.20 -0.55 8.43 8.32 1gpmD1 GLY 458 HA2 -0.07 0.07 0.47 -0.51 4.01 3.98 1gpmD1 GLY 458 HA3 -0.09 0.21 0.32 -0.51 4.01 3.94 1gpmD1 VAL 459 H -0.04 0.07 0.14 -0.55 8.24 7.86 1gpmD1 VAL 459 HA -0.03 0.01 0.38 -0.75 4.13 3.74 1gpmD1 VAL 459 HB -0.02 -0.22 0.18 -0.04 2.12 2.02 1gpmD1 VAL 459 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.90 1gpmD1 VAL 459 HG23 -0.01 0.03 0.10 -0.04 0.95 1.03 1gpmD1 MET 460 H -0.03 0.09 0.19 -0.55 8.47 8.17 1gpmD1 MET 460 HA -0.04 0.12 0.39 -0.75 4.52 4.23 1gpmD1 MET 460 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 1gpmD1 MET 460 HB3 -0.03 -0.02 0.08 -0.04 2.03 2.02 1gpmD1 MET 460 HG2 -0.04 0.03 0.10 -0.04 2.63 2.69 1gpmD1 MET 460 HG3 -0.03 -0.02 0.05 -0.04 2.56 2.52 1gpmD1 MET 460 HE3 -0.04 -0.03 0.03 -0.04 2.10 2.02 1gpmD1 GLY 461 H -0.03 0.15 0.11 -0.55 8.43 8.11 1gpmD1 GLY 461 HA2 -0.02 0.01 0.41 -0.51 4.01 3.91 1gpmD1 GLY 461 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 1gpmD1 ASP 462 H -0.01 0.38 0.21 -0.55 8.40 8.43 1gpmD1 ASP 462 HA -0.01 0.22 1.00 -0.75 4.63 5.09 1gpmD1 ASP 462 HB2 -0.00 0.01 0.02 -0.04 2.71 2.69 1gpmD1 ASP 462 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.75 1gpmD1 GLY 463 H -0.02 0.14 -0.30 -0.55 8.43 7.71 1gpmD1 GLY 463 HA2 -0.00 0.12 0.63 -0.51 4.01 4.25 1gpmD1 GLY 463 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 1gpmD1 ARG 464 H -0.01 0.07 0.14 -0.55 8.46 8.11 1gpmD1 ARG 464 HA -0.01 0.13 0.60 -0.75 4.34 4.31 1gpmD1 ARG 464 HB2 0.02 0.05 0.05 -0.04 1.90 1.98 1gpmD1 ARG 464 HB3 0.00 -0.03 0.02 -0.04 1.80 1.76 1gpmD1 ARG 464 HG2 0.02 0.07 -0.12 -0.04 1.67 1.61 1gpmD1 ARG 464 HG3 -0.01 -0.22 -0.25 -0.04 1.67 1.15 1gpmD1 ARG 464 HD2 0.01 -0.03 0.10 -0.04 3.22 3.26 1gpmD1 ARG 464 HD3 0.03 0.05 0.01 -0.04 3.22 3.26 1gpmD1 LYS 465 H -0.04 0.13 0.11 -0.55 8.42 8.07 1gpmD1 LYS 465 HA -0.20 0.16 0.47 -0.75 4.32 3.99 1gpmD1 LYS 465 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.86 1gpmD1 LYS 465 HB3 -0.36 0.00 -0.00 -0.04 1.79 1.38 1gpmD1 LYS 465 HG2 -0.11 0.03 -0.06 -0.04 1.46 1.28 1gpmD1 LYS 465 HG3 -0.05 0.06 -0.01 -0.04 1.46 1.41 1gpmD1 LYS 465 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1gpmD1 LYS 465 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1gpmD1 LYS 465 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1gpmD1 LYS 465 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.97 1gpmD1 TYR 466 H 0.01 0.09 -0.07 -0.55 8.29 7.77 1gpmD1 TYR 466 HA -0.11 0.44 0.98 -0.75 4.56 5.11 1gpmD1 TYR 466 HB2 -0.13 -0.06 0.11 -0.04 3.06 2.93 1gpmD1 TYR 466 HB3 -0.21 0.03 -0.02 -0.04 2.98 2.73 1gpmD1 TYR 466 HD2 -0.09 -0.02 -0.17 -0.04 7.15 6.83 1gpmD1 TYR 466 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 1gpmD1 ASP 467 H -0.07 0.39 0.05 -0.55 8.40 8.22 1gpmD1 ASP 467 HA -0.16 0.18 0.81 -0.75 4.63 4.71 1gpmD1 ASP 467 HB2 -0.01 0.03 -0.26 -0.04 2.71 2.43 1gpmD1 ASP 467 HB3 0.08 0.08 -0.52 -0.04 2.70 2.30 1gpmD1 TRP 468 H 0.25 0.63 0.31 -0.55 7.97 8.61 1gpmD1 TRP 468 HA -0.07 0.29 0.94 -0.75 4.62 5.03 1gpmD1 TRP 468 HB2 0.02 0.01 0.14 -0.04 3.23 3.35 1gpmD1 TRP 468 HB3 -0.42 0.11 0.27 -0.04 3.23 3.16 1gpmD1 TRP 468 HD1 0.20 0.18 0.15 -0.04 7.22 7.70 1gpmD1 TRP 468 HE1 0.24 -0.04 -0.01 -0.04 10.20 10.35 1gpmD1 TRP 468 HE3 -0.20 0.18 0.02 -0.04 7.59 7.55 1gpmD1 TRP 468 HZ2 0.25 -0.04 -0.05 -0.04 7.44 7.56 1gpmD1 TRP 468 HZ3 -0.03 0.14 -0.38 -0.04 7.13 6.81 1gpmD1 TRP 468 HH2 0.11 -0.01 -0.06 -0.04 7.19 7.19 1gpmD1 VAL 469 H 0.02 0.43 0.42 -0.55 8.24 8.56 1gpmD1 VAL 469 HA -0.02 0.17 1.09 -0.75 4.13 4.61 1gpmD1 VAL 469 HB -0.06 -0.05 0.07 -0.04 2.12 2.04 1gpmD1 VAL 469 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.77 1gpmD1 VAL 469 HG23 -0.01 0.03 -0.25 -0.04 0.95 0.68 1gpmD1 VAL 470 H -0.07 0.60 0.44 -0.55 8.24 8.67 1gpmD1 VAL 470 HA -0.20 0.15 1.07 -0.75 4.13 4.40 1gpmD1 VAL 470 HB -0.06 0.06 0.12 -0.04 2.12 2.19 1gpmD1 VAL 470 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.76 1gpmD1 VAL 470 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.83 1gpmD1 SER 471 H -0.25 0.46 0.36 -0.55 8.46 8.49 1gpmD1 SER 471 HA -0.10 0.23 1.18 -0.75 4.49 5.05 1gpmD1 SER 471 HB2 -0.13 -0.03 -0.07 -0.04 3.95 3.67 1gpmD1 SER 471 HB3 -0.56 -0.07 0.07 -0.04 3.93 3.32 1gpmD1 LEU 472 H -0.07 0.67 0.50 -0.55 8.37 8.92 1gpmD1 LEU 472 HA -0.28 0.17 0.87 -0.75 4.35 4.36 1gpmD1 LEU 472 HB2 0.18 -0.05 0.11 -0.04 1.64 1.83 1gpmD1 LEU 472 HB3 -0.60 0.01 0.08 -0.04 1.64 1.09 1gpmD1 LEU 472 HG -0.17 0.05 -0.03 -0.04 1.64 1.46 1gpmD1 LEU 472 HD13 -0.40 -0.01 -0.08 -0.04 0.93 0.40 1gpmD1 LEU 472 HD23 -0.54 -0.00 -0.16 -0.04 0.89 0.15 1gpmD1 ARG 473 H -0.06 0.56 0.33 -0.55 8.46 8.73 1gpmD1 ARG 473 HA -0.21 0.10 0.73 -0.75 4.34 4.20 1gpmD1 ARG 473 HB2 -0.27 0.02 -0.17 -0.04 1.90 1.45 1gpmD1 ARG 473 HB3 -1.02 -0.04 0.02 -0.04 1.80 0.71 1gpmD1 ARG 473 HG2 -0.30 0.14 -0.06 -0.04 1.67 1.41 1gpmD1 ARG 473 HG3 -0.62 -0.12 -0.26 -0.04 1.67 0.63 1gpmD1 ARG 473 HD2 -0.09 -0.10 -0.02 -0.04 3.22 2.97 1gpmD1 ARG 473 HD3 0.02 -0.04 0.08 -0.04 3.22 3.24 1gpmD1 ALA 474 H 0.00 0.30 0.10 -0.55 8.40 8.25 1gpmD1 ALA 474 HA 0.02 0.32 0.84 -0.75 4.34 4.76 1gpmD1 ALA 474 HB3 0.34 0.01 0.05 -0.04 1.41 1.77 1gpmD1 VAL 475 H 0.00 0.30 0.22 -0.55 8.24 8.21 1gpmD1 VAL 475 HA 0.11 0.18 1.15 -0.75 4.13 4.82 1gpmD1 VAL 475 HB 0.05 0.00 -0.12 -0.04 2.12 2.01 1gpmD1 VAL 475 HG13 0.09 0.00 -0.25 -0.04 0.97 0.77 1gpmD1 VAL 475 HG23 0.03 -0.04 -0.12 -0.04 0.95 0.79 1gpmD1 GLU 476 H 0.02 0.77 0.15 -0.55 8.60 8.99 1gpmD1 GLU 476 HA -0.05 0.00 0.90 -0.75 4.29 4.38 1gpmD1 GLU 476 HB2 -0.08 -0.02 0.13 -0.04 2.09 2.08 1gpmD1 GLU 476 HB3 -0.10 0.07 0.06 -0.04 1.99 1.98 1gpmD1 GLU 476 HG2 -0.05 0.24 0.13 -0.04 2.34 2.61 1gpmD1 GLU 476 HG3 -0.03 -0.11 -0.31 -0.04 2.34 1.85 1gpmD1 THR 477 H -0.05 0.11 0.06 -0.55 8.28 7.85 1gpmD1 THR 477 HA -0.05 0.03 0.74 -0.75 4.39 4.36 1gpmD1 THR 477 HB -0.03 0.01 0.10 -0.04 4.32 4.36 1gpmD1 THR 477 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 1gpmD1 ILE 478 H -0.11 0.61 0.56 -0.55 8.25 8.76 1gpmD1 ILE 478 HA -0.16 0.13 0.77 -0.75 4.18 4.16 1gpmD1 ILE 478 HB -0.19 0.05 0.03 -0.04 1.89 1.74 1gpmD1 ILE 478 HG12 -0.58 0.08 0.01 -0.04 1.49 0.96 1gpmD1 ILE 478 HG13 -1.55 -0.03 -0.01 -0.04 1.21 -0.42 1gpmD1 ILE 478 HG23 -0.14 -0.02 -0.03 -0.04 0.93 0.69 1gpmD1 ILE 478 HD13 -0.34 0.01 -0.05 -0.04 0.88 0.47 1gpmD1 ASP 479 H -0.05 0.68 0.37 -0.55 8.40 8.85 1gpmD1 ASP 479 HA -0.02 0.09 0.53 -0.75 4.63 4.48 1gpmD1 ASP 479 HB2 -0.04 0.16 -0.12 -0.04 2.71 2.66 1gpmD1 ASP 479 HB3 -0.00 0.01 -0.06 -0.04 2.70 2.61 1gpmD1 PHE 480 H 0.16 0.16 0.13 -0.55 8.34 8.24 1gpmD1 PHE 480 HA -0.01 0.10 0.37 -0.75 4.62 4.33 1gpmD1 PHE 480 HB2 -0.01 -0.01 0.13 -0.04 3.15 3.23 1gpmD1 PHE 480 HB3 -0.01 -0.00 0.07 -0.04 3.06 3.08 1gpmD1 PHE 480 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.18 1gpmD1 PHE 480 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 1gpmD1 PHE 480 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1gpmD1 MET 481 H 0.08 0.02 -0.30 -0.55 8.47 7.72 1gpmD1 MET 481 HA -0.10 0.24 0.81 -0.75 4.52 4.71 1gpmD1 MET 481 HB2 0.05 -0.02 0.03 -0.04 2.15 2.18 1gpmD1 MET 481 HB3 0.02 0.05 0.13 -0.04 2.03 2.19 1gpmD1 MET 481 HG2 0.21 -0.09 -0.10 -0.04 2.63 2.60 1gpmD1 MET 481 HG3 0.11 0.04 -0.03 -0.04 2.56 2.63 1gpmD1 MET 481 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1gpmD1 THR 482 H -0.03 0.51 -0.45 -0.55 8.28 7.76 1gpmD1 THR 482 HA 0.03 0.52 0.79 -0.75 4.39 4.98 1gpmD1 THR 482 HB 0.01 -0.18 0.02 -0.04 4.32 4.13 1gpmD1 THR 482 HG23 0.13 0.02 -0.06 -0.04 1.22 1.27 1gpmD1 ALA 483 H 0.07 0.66 0.28 -0.55 8.40 8.87 1gpmD1 ALA 483 HA -0.00 0.03 1.03 -0.75 4.34 4.64 1gpmD1 ALA 483 HB3 0.02 0.00 -0.11 -0.04 1.41 1.28 1gpmD1 HIS 484 H 0.03 0.52 0.26 -0.55 8.41 8.68 1gpmD1 HIS 484 HA -0.01 0.09 0.77 -0.75 4.63 4.73 1gpmD1 HIS 484 HB2 -0.14 0.02 0.12 -0.04 3.26 3.22 1gpmD1 HIS 484 HB3 -0.25 0.08 0.06 -0.04 3.20 3.05 1gpmD1 HIS 484 HD2 -0.16 0.01 0.01 -0.04 6.97 6.79 1gpmD1 HIS 484 HE1 -0.03 -0.00 -0.08 -0.04 7.75 7.60 1gpmD1 TRP 485 H 0.10 0.11 0.08 -0.55 7.97 7.72 1gpmD1 TRP 485 HA 0.04 0.09 0.68 -0.75 4.62 4.67 1gpmD1 TRP 485 HB2 -0.01 0.16 0.02 -0.04 3.23 3.36 1gpmD1 TRP 485 HB3 -0.01 0.06 -0.27 -0.04 3.23 2.97 1gpmD1 TRP 485 HD1 0.01 -0.09 -0.15 -0.04 7.22 6.95 1gpmD1 TRP 485 HE1 0.04 -0.01 0.03 -0.04 10.20 10.22 1gpmD1 TRP 485 HE3 0.40 0.23 -0.28 -0.04 7.59 7.90 1gpmD1 TRP 485 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 1gpmD1 TRP 485 HZ3 0.19 0.00 -0.06 -0.04 7.13 7.22 1gpmD1 TRP 485 HH2 -0.10 -0.03 -0.02 -0.04 7.19 7.00 1gpmD1 ALA 486 H 0.30 0.68 0.40 -0.55 8.40 9.24 1gpmD1 ALA 486 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1gpmD1 ALA 486 HB3 0.16 -0.00 -0.09 -0.04 1.41 1.44 1gpmD1 HIS 487 H -0.09 0.15 0.07 -0.55 8.41 8.00 1gpmD1 HIS 487 HA 0.01 0.13 0.51 -0.75 4.63 4.52 1gpmD1 HIS 487 HB2 -0.15 -0.02 0.17 -0.04 3.26 3.21 1gpmD1 HIS 487 HB3 -0.15 -0.02 0.14 -0.04 3.20 3.13 1gpmD1 HIS 487 HD2 -0.17 -0.03 0.03 -0.04 6.97 6.75 1gpmD1 HIS 487 HE1 -1.49 -0.02 -0.01 -0.04 7.75 6.19 1gpmD1 LEU 488 H 0.17 0.47 -0.35 -0.55 8.37 8.12 1gpmD1 LEU 488 HA -0.02 0.06 0.30 -0.75 4.35 3.94 1gpmD1 LEU 488 HB2 -0.13 -0.01 0.01 -0.04 1.64 1.47 1gpmD1 LEU 488 HB3 0.10 -0.01 -0.05 -0.04 1.64 1.63 1gpmD1 LEU 488 HG 0.19 0.07 -0.07 -0.04 1.64 1.79 1gpmD1 LEU 488 HD13 0.30 -0.01 -0.08 -0.04 0.93 1.10 1gpmD1 LEU 488 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.69 1gpmD1 PRO 489 HA -0.15 0.09 0.44 -0.51 4.44 4.31 1gpmD1 PRO 489 HB2 0.11 -0.20 0.08 -0.04 2.28 2.23 1gpmD1 PRO 489 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 1gpmD1 PRO 489 HG2 -0.02 0.09 0.09 -0.04 2.03 2.14 1gpmD1 PRO 489 HG3 -0.03 0.12 0.12 -0.04 2.03 2.20 1gpmD1 PRO 489 HD2 -0.08 0.04 0.16 -0.04 3.68 3.76 1gpmD1 PRO 489 HD3 -0.06 0.20 0.20 -0.04 3.65 3.95 1gpmD1 TYR 490 H -0.12 0.18 0.19 -0.55 8.29 8.00 1gpmD1 TYR 490 HA 0.03 0.15 0.41 -0.75 4.56 4.38 1gpmD1 TYR 490 HB2 0.03 -0.03 0.11 -0.04 3.06 3.13 1gpmD1 TYR 490 HB3 0.02 0.03 0.04 -0.04 2.98 3.03 1gpmD1 TYR 490 HD2 0.03 -0.02 0.05 -0.04 7.15 7.17 1gpmD1 TYR 490 HE2 0.04 0.01 0.01 -0.04 6.85 6.87 1gpmD1 ASP 491 H 0.16 0.09 -0.11 -0.55 8.40 7.99 1gpmD1 ASP 491 HA 0.09 0.10 0.35 -0.75 4.63 4.41 1gpmD1 ASP 491 HB2 0.12 -0.02 0.03 -0.04 2.71 2.79 1gpmD1 ASP 491 HB3 0.08 0.07 0.00 -0.04 2.70 2.81 1gpmD1 PHE 492 H 0.22 0.08 -0.29 -0.55 8.34 7.79 1gpmD1 PHE 492 HA 0.04 0.05 0.36 -0.75 4.62 4.32 1gpmD1 PHE 492 HB2 0.03 0.01 0.05 -0.04 3.15 3.20 1gpmD1 PHE 492 HB3 0.01 0.16 0.04 -0.04 3.06 3.23 1gpmD1 PHE 492 HD2 0.05 0.03 -0.13 -0.04 7.28 7.18 1gpmD1 PHE 492 HE2 0.25 0.01 -0.29 -0.04 7.38 7.31 1gpmD1 PHE 492 HZ 0.22 0.07 -0.10 -0.04 7.32 7.47 1gpmD1 LEU 493 H 0.13 0.57 -0.20 -0.55 8.37 8.33 1gpmD1 LEU 493 HA -0.17 -0.02 0.29 -0.75 4.35 3.70 1gpmD1 LEU 493 HB2 0.03 0.08 0.09 -0.04 1.64 1.79 1gpmD1 LEU 493 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.47 1gpmD1 LEU 493 HG 0.06 0.05 -0.12 -0.04 1.64 1.59 1gpmD1 LEU 493 HD13 -0.31 0.01 -0.11 -0.04 0.93 0.48 1gpmD1 LEU 493 HD23 -0.25 -0.02 -0.06 -0.04 0.89 0.52 1gpmD1 GLY 494 H 0.00 0.53 -0.30 -0.55 8.43 8.12 1gpmD1 GLY 494 HA2 -0.03 0.01 0.38 -0.51 4.01 3.86 1gpmD1 GLY 494 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1gpmD1 ARG 495 H -0.08 0.54 -0.06 -0.55 8.46 8.30 1gpmD1 ARG 495 HA -0.05 -0.02 0.35 -0.75 4.34 3.87 1gpmD1 ARG 495 HB2 -0.20 0.12 0.19 -0.04 1.90 1.96 1gpmD1 ARG 495 HB3 -0.07 -0.06 0.03 -0.04 1.80 1.67 1gpmD1 ARG 495 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1gpmD1 ARG 495 HG3 -0.01 0.36 0.14 -0.04 1.67 2.12 1gpmD1 ARG 495 HD2 0.07 -0.06 -0.09 -0.04 3.22 3.10 1gpmD1 ARG 495 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1gpmD1 VAL 496 H -0.34 0.62 -0.16 -0.55 8.24 7.80 1gpmD1 VAL 496 HA -0.13 -0.02 0.33 -0.75 4.13 3.56 1gpmD1 VAL 496 HB -0.29 0.11 0.06 -0.04 2.12 1.95 1gpmD1 VAL 496 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.68 1gpmD1 VAL 496 HG23 -0.78 0.07 -0.04 -0.04 0.95 0.16 1gpmD1 SER 497 H -0.12 0.61 -0.09 -0.55 8.46 8.31 1gpmD1 SER 497 HA -0.07 -0.05 0.33 -0.75 4.49 3.95 1gpmD1 SER 497 HB2 -0.04 -0.06 0.06 -0.04 3.95 3.87 1gpmD1 SER 497 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.92 1gpmD1 ASN 498 H -0.05 0.54 -0.27 -0.55 8.53 8.20 1gpmD1 ASN 498 HA -0.02 -0.01 0.35 -0.75 4.76 4.33 1gpmD1 ASN 498 HB2 -0.03 0.18 0.18 -0.04 2.88 3.17 1gpmD1 ASN 498 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.66 1gpmD1 ASN 498 HD21 -0.02 -0.09 -0.07 -0.04 7.03 6.81 1gpmD1 ASN 498 HD22 -0.03 -0.00 -0.16 -0.04 7.74 7.51 1gpmD1 ARG 499 H -0.03 0.54 -0.01 -0.55 8.46 8.41 1gpmD1 ARG 499 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 1gpmD1 ARG 499 HB2 -0.01 0.07 0.19 -0.04 1.90 2.12 1gpmD1 ARG 499 HB3 0.02 -0.06 0.01 -0.04 1.80 1.72 1gpmD1 ARG 499 HG2 -0.02 0.15 0.09 -0.04 1.67 1.86 1gpmD1 ARG 499 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1gpmD1 ARG 499 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1gpmD1 ARG 499 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 1gpmD1 ILE 500 H -0.01 0.55 -0.07 -0.55 8.25 8.17 1gpmD1 ILE 500 HA 0.03 -0.09 0.26 -0.75 4.18 3.63 1gpmD1 ILE 500 HB -0.02 0.10 0.04 -0.04 1.89 1.97 1gpmD1 ILE 500 HG12 0.04 -0.05 0.07 -0.04 1.49 1.50 1gpmD1 ILE 500 HG13 -0.00 0.14 0.06 -0.04 1.21 1.37 1gpmD1 ILE 500 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 1gpmD1 ILE 500 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 1gpmD1 ILE 501 H -0.01 0.54 -0.22 -0.55 8.25 8.01 1gpmD1 ILE 501 HA 0.02 0.03 0.26 -0.75 4.18 3.72 1gpmD1 ILE 501 HB -0.01 0.02 0.18 -0.04 1.89 2.04 1gpmD1 ILE 501 HG12 -0.00 -0.16 -0.45 -0.04 1.49 0.83 1gpmD1 ILE 501 HG13 -0.01 0.17 -0.01 -0.04 1.21 1.32 1gpmD1 ILE 501 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 1gpmD1 ILE 501 HD13 -0.02 -0.04 -0.02 -0.04 0.88 0.76 1gpmD1 ASN 502 H 0.00 0.50 0.11 -0.55 8.53 8.60 1gpmD1 ASN 502 HA 0.01 0.05 0.43 -0.75 4.76 4.49 1gpmD1 ASN 502 HB2 0.00 -0.06 0.07 -0.04 2.88 2.85 1gpmD1 ASN 502 HB3 -0.00 -0.07 0.10 -0.04 2.79 2.78 1gpmD1 ASN 502 HD21 -0.00 -0.09 -0.14 -0.04 7.03 6.76 1gpmD1 ASN 502 HD22 -0.00 -0.07 0.00 -0.04 7.74 7.63 1gpmD1 GLU 503 H 0.02 0.69 -0.12 -0.55 8.60 8.63 1gpmD1 GLU 503 HA 0.02 0.04 0.67 -0.75 4.29 4.27 1gpmD1 GLU 503 HB2 0.03 0.14 0.03 -0.04 2.09 2.25 1gpmD1 GLU 503 HB3 0.03 -0.11 -0.05 -0.04 1.99 1.82 1gpmD1 GLU 503 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 1gpmD1 GLU 503 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1gpmD1 VAL 504 H 0.04 0.42 -0.00 -0.55 8.24 8.14 1gpmD1 VAL 504 HA 0.05 -0.07 0.52 -0.75 4.13 3.88 1gpmD1 VAL 504 HB 0.06 0.31 0.22 -0.04 2.12 2.67 1gpmD1 VAL 504 HG13 0.09 -0.04 -0.18 -0.04 0.97 0.80 1gpmD1 VAL 504 HG23 0.06 -0.05 -0.06 -0.04 0.95 0.85 1gpmD1 ASN 505 H 0.06 0.13 0.25 -0.55 8.53 8.42 1gpmD1 ASN 505 HA 0.06 0.09 0.54 -0.75 4.76 4.69 1gpmD1 ASN 505 HB2 0.05 0.10 0.20 -0.04 2.88 3.19 1gpmD1 ASN 505 HB3 0.06 -0.07 0.22 -0.04 2.79 2.96 1gpmD1 ASN 505 HD21 0.04 -0.02 0.00 -0.04 7.03 7.02 1gpmD1 ASN 505 HD22 0.05 -0.04 0.01 -0.04 7.74 7.73 1gpmD1 GLY 506 H 0.09 0.25 0.29 -0.55 8.43 8.51 1gpmD1 GLY 506 HA2 0.17 -0.04 0.34 -0.51 4.01 3.97 1gpmD1 GLY 506 HA3 0.22 0.18 0.87 -0.51 4.01 4.77 1gpmD1 ILE 507 H 0.11 0.54 0.16 -0.55 8.25 8.50 1gpmD1 ILE 507 HA 0.16 0.14 0.90 -0.75 4.18 4.64 1gpmD1 ILE 507 HB 0.10 0.09 0.00 -0.04 1.89 2.04 1gpmD1 ILE 507 HG12 0.08 -0.04 -0.14 -0.04 1.49 1.35 1gpmD1 ILE 507 HG13 0.12 0.05 -0.14 -0.04 1.21 1.20 1gpmD1 ILE 507 HG23 0.04 -0.02 -0.34 -0.04 0.93 0.57 1gpmD1 ILE 507 HD13 0.23 -0.00 -0.28 -0.04 0.88 0.78 1gpmD1 SER 508 H 0.04 0.54 0.23 -0.55 8.46 8.73 1gpmD1 SER 508 HA 0.00 0.23 1.00 -0.75 4.49 4.97 1gpmD1 SER 508 HB2 -0.04 0.15 -0.15 -0.04 3.95 3.88 1gpmD1 SER 508 HB3 -0.02 -0.12 -0.23 -0.04 3.93 3.52 1gpmD1 ARG 509 H 0.00 0.22 0.23 -0.55 8.46 8.36 1gpmD1 ARG 509 HA -0.02 0.17 0.80 -0.75 4.34 4.54 1gpmD1 ARG 509 HB2 -0.02 0.06 -0.25 -0.04 1.90 1.65 1gpmD1 ARG 509 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.65 1gpmD1 ARG 509 HG2 -0.02 0.02 -0.24 -0.04 1.67 1.39 1gpmD1 ARG 509 HG3 -0.02 0.04 0.06 -0.04 1.67 1.71 1gpmD1 ARG 509 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.01 1gpmD1 ARG 509 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1gpmD1 VAL 510 H -0.02 0.24 0.18 -0.55 8.24 8.09 1gpmD1 VAL 510 HA -0.05 0.33 1.08 -0.75 4.13 4.74 1gpmD1 VAL 510 HB -0.05 -0.04 0.10 -0.04 2.12 2.10 1gpmD1 VAL 510 HG13 -0.09 0.00 -0.10 -0.04 0.97 0.74 1gpmD1 VAL 510 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 1gpmD1 VAL 511 H -0.04 0.55 0.45 -0.55 8.24 8.66 1gpmD1 VAL 511 HA 0.02 0.18 0.91 -0.75 4.13 4.49 1gpmD1 VAL 511 HB 0.02 0.00 0.05 -0.04 2.12 2.15 1gpmD1 VAL 511 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 1gpmD1 VAL 511 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 1gpmD1 TYR 512 H 0.09 0.21 0.15 -0.55 8.29 8.19 1gpmD1 TYR 512 HA -0.07 0.13 1.11 -0.75 4.56 4.98 1gpmD1 TYR 512 HB2 -0.03 -0.02 -0.05 -0.04 3.06 2.92 1gpmD1 TYR 512 HB3 -0.06 -0.01 0.08 -0.04 2.98 2.96 1gpmD1 TYR 512 HD2 -0.08 -0.08 -0.10 -0.04 7.15 6.86 1gpmD1 TYR 512 HE2 0.34 -0.02 -0.07 -0.04 6.85 7.06 1gpmD1 ASP 513 H -0.30 0.61 0.26 -0.55 8.40 8.42 1gpmD1 ASP 513 HA -0.12 -0.02 0.45 -0.75 4.63 4.18 1gpmD1 ASP 513 HB2 0.20 0.06 0.17 -0.04 2.71 3.09 1gpmD1 ASP 513 HB3 -0.20 -0.04 0.28 -0.04 2.70 2.70 1gpmD1 ILE 514 H -0.39 0.14 0.20 -0.55 8.25 7.65 1gpmD1 ILE 514 HA -1.44 0.22 0.83 -0.75 4.18 3.03 1gpmD1 ILE 514 HB -1.28 -0.02 0.21 -0.04 1.89 0.76 1gpmD1 ILE 514 HG12 -0.34 0.03 0.13 -0.04 1.49 1.28 1gpmD1 ILE 514 HG13 -0.37 -0.02 -0.02 -0.04 1.21 0.76 1gpmD1 ILE 514 HG23 -0.77 0.06 -0.09 -0.04 0.93 0.10 1gpmD1 ILE 514 HD13 -0.21 -0.01 0.04 -0.04 0.88 0.67 1gpmD1 SER 515 H -0.31 0.13 -0.29 -0.55 8.46 7.44 1gpmD1 SER 515 HA -0.13 0.13 0.93 -0.75 4.49 4.66 1gpmD1 SER 515 HB2 -0.20 0.01 0.08 -0.04 3.95 3.80 1gpmD1 SER 515 HB3 -0.14 0.07 0.02 -0.04 3.93 3.84 1gpmD1 GLY 516 H 0.14 0.11 0.13 -0.55 8.43 8.26 1gpmD1 GLY 516 HA2 0.21 0.08 0.51 -0.51 4.01 4.31 1gpmD1 GLY 516 HA3 0.19 0.01 0.35 -0.51 4.01 4.05 1gpmD1 LYS 517 H 0.09 0.59 0.21 -0.55 8.42 8.76 1gpmD1 LYS 517 HA 0.01 0.27 0.82 -0.75 4.32 4.66 1gpmD1 LYS 517 HB2 0.01 0.08 -0.22 -0.04 1.87 1.70 1gpmD1 LYS 517 HB3 0.03 -0.22 0.11 -0.04 1.79 1.67 1gpmD1 LYS 517 HG2 -0.01 0.02 -0.40 -0.04 1.46 1.03 1gpmD1 LYS 517 HG3 -0.02 0.12 -0.03 -0.04 1.46 1.49 1gpmD1 LYS 517 HD2 -0.03 -0.19 -0.01 -0.04 1.69 1.42 1gpmD1 LYS 517 HD3 -0.06 -0.06 -0.14 -0.04 1.68 1.38 1gpmD1 LYS 517 HE2 -0.12 -0.02 -0.07 -0.04 2.99 2.73 1gpmD1 LYS 517 HE3 -0.06 0.04 -0.06 -0.04 2.99 2.87 1gpmD1 PRO 518 HA -0.00 0.26 0.20 -0.51 4.44 4.39 1gpmD1 PRO 518 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1gpmD1 PRO 518 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1gpmD1 PRO 518 HG2 0.01 0.00 -0.05 -0.04 2.03 1.96 1gpmD1 PRO 518 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1gpmD1 PRO 518 HD2 0.03 0.05 0.51 -0.04 3.68 4.23 1gpmD1 PRO 518 HD3 0.02 0.22 0.15 -0.04 3.65 4.01 1gpmD1 PRO 519 HA -0.01 0.02 0.34 -0.51 4.44 4.28 1gpmD1 PRO 519 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.18 1gpmD1 PRO 519 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 1gpmD1 PRO 519 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 1gpmD1 PRO 519 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1gpmD1 PRO 519 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 1gpmD1 PRO 519 HD3 0.01 0.19 0.57 -0.04 3.65 4.38 1gpmD1 ALA 520 H -0.04 0.40 -0.01 -0.55 8.40 8.21 1gpmD1 ALA 520 HA -0.09 0.09 0.78 -0.75 4.34 4.37 1gpmD1 ALA 520 HB3 -0.15 0.03 0.02 -0.04 1.41 1.26 1gpmD1 THR 521 H -0.09 0.10 0.09 -0.55 8.28 7.83 1gpmD1 THR 521 HA -0.02 0.12 0.64 -0.75 4.39 4.37 1gpmD1 THR 521 HB 0.02 -0.23 0.08 -0.04 4.32 4.15 1gpmD1 THR 521 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.12 1gpmD1 ILE 522 H 0.03 0.04 0.07 -0.55 8.25 7.84 1gpmD1 ILE 522 HA 0.12 0.17 0.46 -0.75 4.18 4.19 1gpmD1 ILE 522 HB 0.08 -0.06 0.07 -0.04 1.89 1.94 1gpmD1 ILE 522 HG12 0.06 0.02 -0.12 -0.04 1.49 1.41 1gpmD1 ILE 522 HG13 0.01 0.00 -0.10 -0.04 1.21 1.09 1gpmD1 ILE 522 HG23 0.28 -0.01 -0.21 -0.04 0.93 0.95 1gpmD1 ILE 522 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.73 1gpmD1 GLU 523 H 0.14 -0.03 -0.02 -0.55 8.60 8.14 1gpmD1 GLU 523 HA 0.49 0.17 0.49 -0.75 4.29 4.68 1gpmD1 GLU 523 HB2 0.09 -0.02 -0.06 -0.04 2.09 2.06 1gpmD1 GLU 523 HB3 0.09 -0.07 0.08 -0.04 1.99 2.05 1gpmD1 GLU 523 HG2 0.04 -0.06 -0.06 -0.04 2.34 2.22 1gpmD1 GLU 523 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.22 1gpmD1 TRP 524 H 0.40 0.13 0.12 -0.55 7.97 8.08 1gpmD1 TRP 524 HA 0.03 0.24 0.80 -0.75 4.62 4.94 1gpmD1 TRP 524 HB2 0.06 0.02 0.03 -0.04 3.23 3.30 1gpmD1 TRP 524 HB3 0.02 0.01 -0.01 -0.04 3.23 3.22 1gpmD1 TRP 524 HD1 0.11 -0.09 -0.61 -0.04 7.22 6.60 1gpmD1 TRP 524 HE1 -0.05 0.05 -0.11 -0.04 10.20 10.04 1gpmD1 TRP 524 HE3 0.00 0.00 -0.07 -0.04 7.59 7.48 1gpmD1 TRP 524 HZ2 -0.11 -0.03 -0.06 -0.04 7.44 7.21 1gpmD1 TRP 524 HZ3 -0.03 0.00 -0.08 -0.04 7.13 6.98 1gpmD1 TRP 524 HH2 -0.07 -0.01 -0.09 -0.04 7.19 6.97 1gpmD1 GLU 525 H 0.18 0.07 0.02 -0.55 8.60 8.32 1gpmD1 GLU 525 HA 0.09 0.25 0.71 -0.75 4.29 4.58 1gpmD1 GLU 525 HB2 0.07 0.17 0.11 -0.04 2.09 2.40 1gpmD1 GLU 525 HB3 0.05 -0.05 0.10 -0.04 1.99 2.05 1gpmD1 GLU 525 HG2 0.10 0.03 0.02 -0.04 2.34 2.44 1gpmD1 GLU 525 HG3 0.16 -0.03 -0.31 -0.04 2.34 2.12