============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. PHE 6 1.000 7.273 -24.622 48.535 -99.200 -91.000 PHE 20 1.000 8.473 -19.980 46.519 -99.200 -91.000 TYR 21 0.840 12.344 -16.750 39.696 -99.200 -91.000 PHE 31 1.000 18.028 -7.532 42.458 -99.200 -91.000 HIS 40 0.900 23.769 -23.567 48.024 -99.200 -91.000 TYR 42 0.840 26.346 -15.229 55.504 -99.200 -91.000 TYR 54 0.840 8.169 -25.276 42.579 -99.200 -91.000 PHE 72 1.000 7.284 -15.468 49.530 -99.200 -91.000 TYR 77 0.840 6.830 -5.199 35.669 -99.200 -91.000 PHE 89 1.000 2.776 -15.884 46.978 -99.200 -91.000 TYR 90 0.840 -2.326 -9.642 44.385 -99.200 -91.000 TRP 92 1.040 -3.053 -19.863 48.491 -99.200 -91.000 TRP6 92 1.020 -1.181 -19.212 49.790 -99.200 -91.000 PHE 105 1.000 7.060 -12.696 56.257 -99.200 -91.000 PHE 108 1.000 15.403 -5.886 47.273 -99.200 -91.000 TYR 115 0.840 6.510 3.108 36.574 -99.200 -91.000 HIS 117 0.900 -1.140 2.204 42.414 -99.200 -91.000 PHE 118 1.000 9.132 2.689 46.045 -99.200 -91.000 TYR 124 0.840 -1.758 -8.590 49.327 -99.200 -91.000 PHE 138 1.000 16.924 -7.372 57.280 -99.200 -91.000 PHE 153 1.000 19.954 -8.310 46.182 -99.200 -91.000 TRP 156 1.040 16.277 -6.420 52.661 -99.200 -91.000 TRP6 156 1.020 16.136 -8.647 51.867 -99.200 -91.000 PHE 160 1.000 17.781 -12.500 54.300 -99.200 -91.000 TRP 161 1.040 22.556 -13.647 52.976 -99.200 -91.000 TRP6 161 1.020 21.188 -15.547 53.262 -99.200 -91.000 PHE 167 1.000 14.505 -16.394 64.696 -99.200 -91.000 PHE 168 1.000 16.536 -19.610 60.905 -99.200 -91.000 TYR 175 0.840 24.314 -22.695 35.512 -99.200 -91.000 HIS 180 0.900 28.293 -30.960 24.397 -99.200 -91.000 TYR 189 0.840 17.750 -25.182 22.133 -99.200 -91.000 TYR 199 0.840 13.454 -17.828 17.040 -99.200 -91.000 PHE 206 1.000 3.611 -19.064 16.076 -99.200 -91.000 PHE 212 1.000 4.191 -15.619 12.874 -99.200 -91.000 HIS 229 0.900 15.773 6.291 12.060 -99.200 -91.000 HIS 232 0.900 4.435 2.946 10.850 -99.200 -91.000 TYR 244 0.840 -3.279 -5.979 16.476 -99.200 -91.000 HIS 249 0.900 1.715 -2.571 26.661 -99.200 -91.000 TYR 253 0.840 11.845 -13.212 23.277 -99.200 -91.000 HIS 289 0.900 21.465 -27.243 29.706 -99.200 -91.000 PHE 291 1.000 23.986 -19.659 27.655 -99.200 -91.000 TYR 297 0.840 32.101 -20.656 24.788 -99.200 -91.000 TYR 303 0.840 20.645 -14.663 17.588 -99.200 -91.000 TYR 304 0.840 19.828 -18.458 23.317 -99.200 -91.000 TYR 317 0.840 33.763 -9.655 45.815 -99.200 -91.000 TYR 322 0.840 38.160 -15.402 36.099 -99.200 -91.000 HIS 331 0.900 40.737 0.608 41.466 -99.200 -91.000 HIS 333 0.900 37.829 -9.293 45.021 -99.200 -91.000 TYR 346 0.840 27.666 -0.785 40.497 -99.200 -91.000 TRP 349 1.040 35.901 3.454 35.568 -99.200 -91.000 TRP6 349 1.020 36.225 1.171 35.081 -99.200 -91.000 HIS 356 0.900 29.816 -1.772 26.269 -99.200 -91.000 TYR 364 0.840 39.209 -1.764 36.037 -99.200 -91.000 HIS 373 0.900 33.293 -17.659 36.642 -99.200 -91.000 TYR 385 0.840 7.187 -6.518 27.312 -99.200 -91.000 TYR 386 0.840 9.697 -1.566 20.926 -99.200 -91.000 HIS 395 0.900 -3.637 -1.094 9.318 -99.200 -91.000 HIS 400 0.900 0.766 -0.425 11.169 -99.200 -91.000 TYR 408 0.840 23.327 6.312 25.627 -99.200 -91.000 TRP 423 1.040 17.269 -7.303 15.754 -99.200 -91.000 TRP6 423 1.020 15.094 -7.963 16.404 -99.200 -91.000 PHE 435 1.000 6.436 -12.088 24.205 -99.200 -91.000 PHE 441 1.000 -3.301 3.461 27.005 -99.200 -91.000 PHE 445 1.000 -15.934 -2.762 27.130 -99.200 -91.000 PHE 463 1.000 -2.840 8.139 23.176 -99.200 -91.000 PHE 466 1.000 -6.607 3.788 22.488 -99.200 -91.000 TRP 472 1.040 -13.502 -0.519 10.977 -99.200 -91.000 TRP6 472 1.020 -14.746 -1.619 12.654 -99.200 -91.000 TYR 486 0.840 -5.854 18.176 24.513 -99.200 -91.000 TYR 487 0.840 2.529 14.491 18.114 -99.200 -91.000 TYR 496 0.840 2.475 17.201 13.380 -99.200 -91.000 TYR 498 0.840 2.730 7.630 13.196 -99.200 -91.000 PHE 505 1.000 -6.682 8.569 11.010 -99.200 -91.000 HIS 506 0.900 -8.840 18.604 12.696 -99.200 -91.000 PHE 518 1.000 4.001 21.947 16.202 -99.200 -91.000 HIS 524 0.900 6.266 30.586 25.019 -99.200 -91.000 TYR 527 0.840 7.268 21.033 28.115 -99.200 -91.000 HIS 530 0.900 2.654 24.783 29.156 -99.200 -91.000 HIS 538 0.900 -15.190 20.643 24.815 -99.200 -91.000 TRP 540 1.040 -15.829 20.628 35.215 -99.200 -91.000 TRP6 540 1.020 -14.920 19.182 36.851 -99.200 -91.000 HIS 544 0.900 -19.203 17.478 36.914 -99.200 -91.000 HIS 549 0.900 -13.338 5.466 29.733 -99.200 -91.000 TYR 551 0.840 -8.083 6.163 26.760 -99.200 -91.000 PHE 567 1.000 -6.305 15.710 32.456 -99.200 -91.000 TYR 568 0.840 -3.714 15.433 40.957 -99.200 -91.000 PHE 574 1.000 -12.960 25.266 34.553 -99.200 -91.000 HIS 579 0.900 -3.387 19.724 45.302 -99.200 -91.000 TYR 585 0.840 -13.707 14.374 39.683 -99.200 -91.000 TYR 595 0.840 -5.343 10.283 34.427 -99.200 -91.000 TRP 600 1.040 8.255 4.293 27.339 -99.200 -91.000 TRP6 600 1.020 6.248 4.572 26.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amoA1 VAL 64 HA -0.02 -0.11 0.22 -0.75 4.13 3.47 1amoA1 VAL 64 HB -0.01 -0.03 0.06 -0.04 2.12 2.09 1amoA1 VAL 64 HG13 -0.02 -0.01 0.08 -0.04 0.97 0.97 1amoA1 VAL 64 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.78 1amoA1 LYS 65 H -0.03 0.01 0.07 -0.55 8.42 7.91 1amoA1 LYS 65 HA -0.10 0.17 0.80 -0.75 4.32 4.44 1amoA1 LYS 65 HB2 -0.03 -0.06 -0.02 -0.04 1.87 1.71 1amoA1 LYS 65 HB3 -0.08 0.06 -0.13 -0.04 1.79 1.60 1amoA1 LYS 65 HG2 -0.05 0.10 -0.09 -0.04 1.46 1.39 1amoA1 LYS 65 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.31 1amoA1 LYS 65 HD2 -0.01 -0.07 -0.20 -0.04 1.69 1.36 1amoA1 LYS 65 HD3 -0.01 -0.06 -0.52 -0.04 1.68 1.05 1amoA1 LYS 65 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1amoA1 LYS 65 HE3 -0.00 -0.09 -0.09 -0.04 2.99 2.77 1amoA1 GLU 66 H -0.24 0.64 0.31 -0.55 8.60 8.76 1amoA1 GLU 66 HA -0.07 0.12 0.65 -0.75 4.29 4.23 1amoA1 GLU 66 HB2 -0.61 0.05 0.12 -0.04 2.09 1.61 1amoA1 GLU 66 HB3 -0.05 -0.03 0.13 -0.04 1.99 2.00 1amoA1 GLU 66 HG2 -0.25 0.03 0.05 -0.04 2.34 2.13 1amoA1 GLU 66 HG3 -0.35 -0.06 0.05 -0.04 2.34 1.94 1amoA1 SER 67 H 0.03 0.12 0.13 -0.55 8.46 8.20 1amoA1 SER 67 HA 0.03 0.07 0.49 -0.75 4.49 4.33 1amoA1 SER 67 HB2 0.05 0.03 0.04 -0.04 3.95 4.02 1amoA1 SER 67 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 1amoA1 SER 68 H 0.01 0.13 0.15 -0.55 8.46 8.21 1amoA1 SER 68 HA -0.01 -0.00 0.39 -0.75 4.49 4.11 1amoA1 SER 68 HB2 -0.10 0.10 0.18 -0.04 3.95 4.09 1amoA1 SER 68 HB3 -0.08 0.04 0.17 -0.04 3.93 4.02 1amoA1 PHE 69 H -0.05 0.14 0.14 -0.55 8.34 8.02 1amoA1 PHE 69 HA -0.07 0.16 0.45 -0.75 4.62 4.41 1amoA1 PHE 69 HB2 -0.35 0.07 -0.02 -0.04 3.15 2.81 1amoA1 PHE 69 HB3 -0.81 0.04 0.02 -0.04 3.06 2.27 1amoA1 PHE 69 HD2 -0.08 0.02 -0.20 -0.04 7.28 6.98 1amoA1 PHE 69 HE2 -0.02 0.07 -0.19 -0.04 7.38 7.20 1amoA1 PHE 69 HZ 0.01 0.01 -0.30 -0.04 7.32 6.99 1amoA1 VAL 70 H -0.68 -0.00 -0.33 -0.55 8.24 6.67 1amoA1 VAL 70 HA -0.12 0.17 0.31 -0.75 4.13 3.74 1amoA1 VAL 70 HB -0.24 -0.08 -0.03 -0.04 2.12 1.73 1amoA1 VAL 70 HG13 -0.08 0.06 -0.15 -0.04 0.97 0.75 1amoA1 VAL 70 HG23 -0.57 -0.02 -0.09 -0.04 0.95 0.23 1amoA1 GLU 71 H -0.11 0.12 -0.27 -0.55 8.60 7.79 1amoA1 GLU 71 HA -0.04 0.12 0.43 -0.75 4.29 4.05 1amoA1 GLU 71 HB2 -0.03 0.11 0.06 -0.04 2.09 2.19 1amoA1 GLU 71 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.93 1amoA1 GLU 71 HG2 -0.03 0.06 0.00 -0.04 2.34 2.33 1amoA1 GLU 71 HG3 -0.06 -0.08 -0.01 -0.04 2.34 2.15 1amoA1 LYS 72 H 0.00 0.30 -0.26 -0.55 8.42 7.91 1amoA1 LYS 72 HA 0.02 0.06 0.33 -0.75 4.32 3.97 1amoA1 LYS 72 HB2 0.09 0.03 0.04 -0.04 1.87 2.00 1amoA1 LYS 72 HB3 0.06 0.06 0.08 -0.04 1.79 1.94 1amoA1 LYS 72 HG2 0.04 0.02 -0.08 -0.04 1.46 1.40 1amoA1 LYS 72 HG3 0.04 0.03 0.06 -0.04 1.46 1.56 1amoA1 LYS 72 HD2 0.14 -0.02 -0.02 -0.04 1.69 1.75 1amoA1 LYS 72 HD3 0.17 -0.06 -0.03 -0.04 1.68 1.72 1amoA1 LYS 72 HE2 0.06 -0.01 0.04 -0.04 2.99 3.04 1amoA1 LYS 72 HE3 0.05 0.14 0.05 -0.04 2.99 3.19 1amoA1 MET 73 H 0.00 0.31 -0.52 -0.55 8.47 7.71 1amoA1 MET 73 HA 0.01 0.02 0.31 -0.75 4.52 4.11 1amoA1 MET 73 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 1amoA1 MET 73 HB3 0.01 0.22 -0.13 -0.04 2.03 2.09 1amoA1 MET 73 HG2 0.01 -0.05 -0.20 -0.04 2.63 2.35 1amoA1 MET 73 HG3 0.06 0.09 -0.09 -0.04 2.56 2.58 1amoA1 MET 73 HE3 0.29 -0.03 -0.25 -0.04 2.10 2.07 1amoA1 LYS 74 H -0.01 0.48 -0.02 -0.55 8.42 8.32 1amoA1 LYS 74 HA -0.01 0.09 0.47 -0.75 4.32 4.11 1amoA1 LYS 74 HB2 -0.02 -0.02 0.19 -0.04 1.87 1.98 1amoA1 LYS 74 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 1amoA1 LYS 74 HG2 -0.01 0.02 0.04 -0.04 1.46 1.46 1amoA1 LYS 74 HG3 -0.02 0.09 0.05 -0.04 1.46 1.54 1amoA1 LYS 74 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1amoA1 LYS 74 HD3 -0.02 0.05 -0.09 -0.04 1.68 1.58 1amoA1 LYS 74 HE2 -0.04 0.03 -0.25 -0.04 2.99 2.69 1amoA1 LYS 74 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.81 1amoA1 LYS 75 H -0.01 0.56 -0.24 -0.55 8.42 8.18 1amoA1 LYS 75 HA -0.01 0.03 0.44 -0.75 4.32 4.03 1amoA1 LYS 75 HB2 -0.00 -0.06 0.06 -0.04 1.87 1.82 1amoA1 LYS 75 HB3 0.00 0.08 0.06 -0.04 1.79 1.89 1amoA1 LYS 75 HG2 -0.00 0.04 -0.15 -0.04 1.46 1.30 1amoA1 LYS 75 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.40 1amoA1 LYS 75 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1amoA1 LYS 75 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 1amoA1 LYS 75 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.85 1amoA1 LYS 75 HE3 0.01 0.05 -0.03 -0.04 2.99 2.97 1amoA1 THR 76 H -0.00 0.27 -0.36 -0.55 8.28 7.64 1amoA1 THR 76 HA -0.01 0.13 0.81 -0.75 4.39 4.57 1amoA1 THR 76 HB 0.00 -0.07 0.11 -0.04 4.32 4.31 1amoA1 THR 76 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.15 1amoA1 GLY 77 H -0.02 0.26 -0.31 -0.55 8.43 7.82 1amoA1 GLY 77 HA2 -0.03 0.02 0.27 -0.51 4.01 3.76 1amoA1 GLY 77 HA3 -0.03 -0.00 0.34 -0.51 4.01 3.80 1amoA1 ARG 78 H -0.02 0.32 -0.06 -0.55 8.46 8.15 1amoA1 ARG 78 HA -0.04 0.21 0.85 -0.75 4.34 4.60 1amoA1 ARG 78 HB2 0.00 -0.12 -0.07 -0.04 1.90 1.67 1amoA1 ARG 78 HB3 0.01 -0.01 0.05 -0.04 1.80 1.82 1amoA1 ARG 78 HG2 0.00 0.00 -0.30 -0.04 1.67 1.33 1amoA1 ARG 78 HG3 -0.01 0.11 -0.38 -0.04 1.67 1.34 1amoA1 ARG 78 HD2 0.02 -0.12 -0.22 -0.04 3.22 2.85 1amoA1 ARG 78 HD3 0.08 0.23 -0.28 -0.04 3.22 3.20 1amoA1 ASN 79 H -0.01 0.32 0.36 -0.55 8.53 8.65 1amoA1 ASN 79 HA -0.01 0.15 0.80 -0.75 4.76 4.95 1amoA1 ASN 79 HB2 -0.09 0.11 -0.11 -0.04 2.88 2.75 1amoA1 ASN 79 HB3 -0.06 0.07 -0.17 -0.04 2.79 2.59 1amoA1 ASN 79 HD21 -0.10 -0.16 -0.01 -0.04 7.03 6.72 1amoA1 ASN 79 HD22 -0.22 0.46 0.03 -0.04 7.74 7.96 1amoA1 ILE 80 H 0.03 0.20 0.24 -0.55 8.25 8.18 1amoA1 ILE 80 HA 0.07 0.43 1.06 -0.75 4.18 4.98 1amoA1 ILE 80 HB 0.15 -0.10 0.00 -0.04 1.89 1.90 1amoA1 ILE 80 HG12 0.16 0.11 -0.10 -0.04 1.49 1.62 1amoA1 ILE 80 HG13 0.08 -0.04 -0.13 -0.04 1.21 1.08 1amoA1 ILE 80 HG23 0.26 -0.01 -0.25 -0.04 0.93 0.88 1amoA1 ILE 80 HD13 0.41 -0.01 -0.13 -0.04 0.88 1.11 1amoA1 ILE 81 H -0.02 0.58 0.40 -0.55 8.25 8.66 1amoA1 ILE 81 HA -0.16 0.25 1.10 -0.75 4.18 4.61 1amoA1 ILE 81 HB -0.15 0.07 -0.16 -0.04 1.89 1.61 1amoA1 ILE 81 HG12 -1.06 -0.11 -0.21 -0.04 1.49 0.08 1amoA1 ILE 81 HG13 -0.42 0.16 -0.00 -0.04 1.21 0.90 1amoA1 ILE 81 HG23 -0.28 -0.01 0.00 -0.04 0.93 0.60 1amoA1 ILE 81 HD13 -0.77 -0.02 -0.16 -0.04 0.88 -0.11 1amoA1 VAL 82 H -0.24 0.76 0.36 -0.55 8.24 8.57 1amoA1 VAL 82 HA -0.19 0.28 1.24 -0.75 4.13 4.70 1amoA1 VAL 82 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 1amoA1 VAL 82 HG13 0.09 -0.00 -0.10 -0.04 0.97 0.92 1amoA1 VAL 82 HG23 0.08 -0.00 -0.24 -0.04 0.95 0.75 1amoA1 PHE 83 H -0.24 0.38 0.31 -0.55 8.34 8.23 1amoA1 PHE 83 HA -0.21 0.41 0.83 -0.75 4.62 4.90 1amoA1 PHE 83 HB2 -0.23 -0.04 0.09 -0.04 3.15 2.94 1amoA1 PHE 83 HB3 -0.13 -0.06 0.06 -0.04 3.06 2.88 1amoA1 PHE 83 HD2 -0.65 0.03 -0.17 -0.04 7.28 6.44 1amoA1 PHE 83 HE2 -0.67 0.03 -0.18 -0.04 7.38 6.52 1amoA1 PHE 83 HZ -2.20 -0.02 -0.16 -0.04 7.32 4.90 1amoA1 TYR 84 H -0.23 0.36 0.30 -0.55 8.29 8.17 1amoA1 TYR 84 HA 0.16 0.26 1.03 -0.75 4.56 5.25 1amoA1 TYR 84 HB2 0.07 -0.20 -0.34 -0.04 3.06 2.54 1amoA1 TYR 84 HB3 0.07 0.13 -0.20 -0.04 2.98 2.94 1amoA1 TYR 84 HD2 0.04 -0.04 -0.13 -0.04 7.15 6.98 1amoA1 TYR 84 HE2 0.04 0.07 -0.18 -0.04 6.85 6.73 1amoA1 GLY 85 H 0.24 0.62 0.25 -0.55 8.43 9.00 1amoA1 GLY 85 HA2 0.15 0.15 0.88 -0.51 4.01 4.67 1amoA1 GLY 85 HA3 0.16 -0.02 0.47 -0.51 4.01 4.12 1amoA1 SER 86 H 0.19 0.39 0.08 -0.55 8.46 8.57 1amoA1 SER 86 HA 0.09 0.10 0.95 -0.75 4.49 4.87 1amoA1 SER 86 HB2 0.08 -0.05 -0.18 -0.04 3.95 3.76 1amoA1 SER 86 HB3 0.18 0.24 -0.06 -0.04 3.93 4.25 1amoA1 GLN 87 H 0.02 -0.03 0.20 -0.55 8.47 8.11 1amoA1 GLN 87 HA -0.09 0.25 0.97 -0.75 4.36 4.73 1amoA1 GLN 87 HB2 -0.59 -0.09 0.15 -0.04 2.15 1.58 1amoA1 GLN 87 HB3 -0.40 0.14 -0.00 -0.04 2.02 1.72 1amoA1 GLN 87 HG2 -0.51 -0.13 -0.09 -0.04 2.40 1.64 1amoA1 GLN 87 HG3 -1.62 0.07 -0.01 -0.04 2.39 0.78 1amoA1 GLN 87 HE21 -0.04 0.08 0.06 -0.04 6.97 7.03 1amoA1 GLN 87 HE22 -0.17 0.02 0.02 -0.04 7.69 7.52 1amoA1 THR 88 H 0.06 -0.05 0.16 -0.55 8.28 7.91 1amoA1 THR 88 HA 0.07 0.38 0.95 -0.75 4.39 5.03 1amoA1 THR 88 HB 0.06 0.09 0.25 -0.04 4.32 4.69 1amoA1 THR 88 HG23 0.14 0.03 0.00 -0.04 1.22 1.34 1amoA1 GLY 89 H 0.01 0.03 -0.39 -0.55 8.43 7.53 1amoA1 GLY 89 HA2 -0.07 -0.00 0.22 -0.51 4.01 3.64 1amoA1 GLY 89 HA3 -0.04 0.30 0.29 -0.51 4.01 4.05 1amoA1 THR 90 H -0.08 -0.06 -0.14 -0.55 8.28 7.45 1amoA1 THR 90 HA -0.33 0.31 0.66 -0.75 4.39 4.27 1amoA1 THR 90 HB -0.17 -0.10 0.06 -0.04 4.32 4.06 1amoA1 THR 90 HG23 -0.56 0.02 -0.08 -0.04 1.22 0.56 1amoA1 ALA 91 H -0.12 -0.02 0.03 -0.55 8.40 7.75 1amoA1 ALA 91 HA -0.10 0.12 0.34 -0.75 4.34 3.95 1amoA1 ALA 91 HB3 0.10 0.05 -0.06 -0.04 1.41 1.46 1amoA1 GLU 92 H -0.19 -0.07 -0.53 -0.55 8.60 7.27 1amoA1 GLU 92 HA -0.52 0.11 0.35 -0.75 4.29 3.48 1amoA1 GLU 92 HB2 -0.59 -0.10 -0.03 -0.04 2.09 1.33 1amoA1 GLU 92 HB3 -0.30 0.11 -0.03 -0.04 1.99 1.74 1amoA1 GLU 92 HG2 -0.41 0.05 -0.23 -0.04 2.34 1.71 1amoA1 GLU 92 HG3 -1.52 -0.01 -0.06 -0.04 2.34 0.72 1amoA1 GLU 93 H -0.25 0.27 -0.24 -0.55 8.60 7.84 1amoA1 GLU 93 HA -0.07 0.12 0.32 -0.75 4.29 3.91 1amoA1 GLU 93 HB2 -0.13 0.11 0.19 -0.04 2.09 2.22 1amoA1 GLU 93 HB3 -0.36 0.05 0.16 -0.04 1.99 1.80 1amoA1 GLU 93 HG2 -0.00 -0.08 -0.01 -0.04 2.34 2.21 1amoA1 GLU 93 HG3 0.06 -0.03 -0.11 -0.04 2.34 2.22 1amoA1 PHE 94 H -0.26 0.23 -0.55 -0.55 8.34 7.20 1amoA1 PHE 94 HA -0.42 0.08 0.53 -0.75 4.62 4.05 1amoA1 PHE 94 HB2 -0.19 0.06 0.11 -0.04 3.15 3.08 1amoA1 PHE 94 HB3 -0.65 -0.01 -0.04 -0.04 3.06 2.32 1amoA1 PHE 94 HD2 -0.26 0.02 -0.19 -0.04 7.28 6.81 1amoA1 PHE 94 HE2 0.02 -0.05 -0.10 -0.04 7.38 7.21 1amoA1 PHE 94 HZ 0.02 -0.11 -0.19 -0.04 7.32 7.00 1amoA1 ALA 95 H 0.08 0.62 0.04 -0.55 8.40 8.59 1amoA1 ALA 95 HA 0.17 -0.03 0.29 -0.75 4.34 4.02 1amoA1 ALA 95 HB3 0.17 0.03 0.03 -0.04 1.41 1.60 1amoA1 ASN 96 H 0.02 0.66 -0.30 -0.55 8.53 8.36 1amoA1 ASN 96 HA 0.05 -0.00 0.29 -0.75 4.76 4.35 1amoA1 ASN 96 HB2 -0.00 0.07 0.01 -0.04 2.88 2.92 1amoA1 ASN 96 HB3 0.05 0.06 -0.15 -0.04 2.79 2.71 1amoA1 ASN 96 HD21 0.03 0.02 -0.03 -0.04 7.03 7.02 1amoA1 ASN 96 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1amoA1 ARG 97 H 0.13 0.32 -0.25 -0.55 8.46 8.11 1amoA1 ARG 97 HA 0.13 0.10 0.42 -0.75 4.34 4.24 1amoA1 ARG 97 HB2 0.29 0.03 0.15 -0.04 1.90 2.33 1amoA1 ARG 97 HB3 0.26 -0.04 0.01 -0.04 1.80 1.98 1amoA1 ARG 97 HG2 0.15 -0.04 0.02 -0.04 1.67 1.76 1amoA1 ARG 97 HG3 0.13 0.19 0.13 -0.04 1.67 2.07 1amoA1 ARG 97 HD2 0.16 -0.07 -0.04 -0.04 3.22 3.23 1amoA1 ARG 97 HD3 0.15 -0.06 -0.02 -0.04 3.22 3.26 1amoA1 LEU 98 H 0.26 0.59 -0.20 -0.55 8.37 8.48 1amoA1 LEU 98 HA 0.50 0.06 0.36 -0.75 4.35 4.51 1amoA1 LEU 98 HB2 0.32 0.11 0.01 -0.04 1.64 2.04 1amoA1 LEU 98 HB3 0.25 0.05 -0.05 -0.04 1.64 1.86 1amoA1 LEU 98 HG 0.09 0.01 -0.11 -0.04 1.64 1.58 1amoA1 LEU 98 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 1amoA1 LEU 98 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.81 1amoA1 SER 99 H 0.17 0.51 -0.20 -0.55 8.46 8.40 1amoA1 SER 99 HA 0.24 0.02 0.40 -0.75 4.49 4.39 1amoA1 SER 99 HB2 0.06 -0.08 -0.23 -0.04 3.95 3.65 1amoA1 SER 99 HB3 0.09 -0.01 -0.15 -0.04 3.93 3.82 1amoA1 LYS 100 H 0.09 0.24 -0.72 -0.55 8.42 7.47 1amoA1 LYS 100 HA -0.23 0.13 0.65 -0.75 4.32 4.12 1amoA1 LYS 100 HB2 -0.03 0.12 0.04 -0.04 1.87 1.96 1amoA1 LYS 100 HB3 0.04 0.08 0.03 -0.04 1.79 1.90 1amoA1 LYS 100 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1amoA1 LYS 100 HG3 -0.08 0.04 0.04 -0.04 1.46 1.41 1amoA1 LYS 100 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.58 1amoA1 LYS 100 HD3 0.06 -0.06 -0.07 -0.04 1.68 1.57 1amoA1 LYS 100 HE2 0.10 -0.07 -0.10 -0.04 2.99 2.88 1amoA1 LYS 100 HE3 0.06 -0.00 -0.05 -0.04 2.99 2.95 1amoA1 ASP 101 H 0.09 0.18 -0.39 -0.55 8.40 7.73 1amoA1 ASP 101 HA -0.11 0.14 0.50 -0.75 4.63 4.41 1amoA1 ASP 101 HB2 -0.02 0.13 0.09 -0.04 2.71 2.87 1amoA1 ASP 101 HB3 -0.82 -0.03 -0.06 -0.04 2.70 1.75 1amoA1 ALA 102 H -0.18 0.15 -0.27 -0.55 8.40 7.56 1amoA1 ALA 102 HA -0.78 0.08 0.16 -0.75 4.34 3.05 1amoA1 ALA 102 HB3 0.02 -0.02 -0.20 -0.04 1.41 1.17 1amoA1 HIS 103 H 0.18 0.07 -0.63 -0.55 8.41 7.48 1amoA1 HIS 103 HA -0.06 0.20 0.29 -0.75 4.63 4.31 1amoA1 HIS 103 HB2 -0.05 0.12 -0.09 -0.04 3.26 3.21 1amoA1 HIS 103 HB3 -0.04 0.02 -0.05 -0.04 3.20 3.08 1amoA1 HIS 103 HD2 -0.03 -0.23 0.07 -0.04 6.97 6.74 1amoA1 HIS 103 HE1 -0.03 -0.01 0.04 -0.04 7.75 7.71 1amoA1 ARG 104 H -0.03 0.25 -0.89 -0.55 8.46 7.24 1amoA1 ARG 104 HA -0.06 0.07 0.72 -0.75 4.34 4.33 1amoA1 ARG 104 HB2 -0.02 0.01 -0.46 -0.04 1.90 1.39 1amoA1 ARG 104 HB3 -0.07 -0.03 0.44 -0.04 1.80 2.10 1amoA1 ARG 104 HG2 -0.02 -0.02 0.34 -0.04 1.67 1.93 1amoA1 ARG 104 HG3 -0.05 -0.07 0.13 -0.04 1.67 1.64 1amoA1 ARG 104 HD2 -0.03 -0.09 0.09 -0.04 3.22 3.15 1amoA1 ARG 104 HD3 -0.05 0.00 0.26 -0.04 3.22 3.40 1amoA1 TYR 105 H -0.05 0.11 -0.11 -0.55 8.29 7.68 1amoA1 TYR 105 HA -0.17 0.04 0.48 -0.75 4.56 4.16 1amoA1 TYR 105 HB2 -0.46 0.46 -0.33 -0.04 3.06 2.68 1amoA1 TYR 105 HB3 -0.49 -0.14 -0.06 -0.04 2.98 2.25 1amoA1 TYR 105 HD2 -0.32 0.04 0.05 -0.04 7.15 6.88 1amoA1 TYR 105 HE2 -0.09 -0.03 -0.06 -0.04 6.85 6.64 1amoA1 GLY 106 H -0.05 0.04 0.03 -0.55 8.43 7.90 1amoA1 GLY 106 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 1amoA1 GLY 106 HA3 0.01 0.09 0.53 -0.51 4.01 4.12 1amoA1 MET 107 H -0.04 0.15 -0.15 -0.55 8.47 7.88 1amoA1 MET 107 HA -0.07 0.18 0.41 -0.75 4.52 4.28 1amoA1 MET 107 HB2 -0.02 -0.04 -0.03 -0.04 2.15 2.02 1amoA1 MET 107 HB3 -0.03 -0.19 0.12 -0.04 2.03 1.88 1amoA1 MET 107 HG2 -0.08 0.09 -0.02 -0.04 2.63 2.58 1amoA1 MET 107 HG3 -0.02 -0.07 -0.05 -0.04 2.56 2.38 1amoA1 MET 107 HE3 0.11 -0.01 -0.05 -0.04 2.10 2.11 1amoA1 ARG 108 H -0.06 0.11 0.07 -0.55 8.46 8.03 1amoA1 ARG 108 HA -0.39 0.03 0.48 -0.75 4.34 3.71 1amoA1 ARG 108 HB2 -0.37 0.18 -0.14 -0.04 1.90 1.53 1amoA1 ARG 108 HB3 -0.17 0.05 0.09 -0.04 1.80 1.72 1amoA1 ARG 108 HG2 -0.13 -0.05 -0.23 -0.04 1.67 1.22 1amoA1 ARG 108 HG3 -0.99 -0.01 0.03 -0.04 1.67 0.66 1amoA1 ARG 108 HD2 -0.26 -0.01 0.00 -0.04 3.22 2.90 1amoA1 ARG 108 HD3 -0.14 0.13 -0.06 -0.04 3.22 3.11 1amoA1 GLY 109 H 0.44 0.24 0.14 -0.55 8.43 8.70 1amoA1 GLY 109 HA2 0.08 0.20 1.14 -0.51 4.01 4.92 1amoA1 GLY 109 HA3 0.14 -0.09 0.42 -0.51 4.01 3.97 1amoA1 MET 110 H 0.01 0.35 0.32 -0.55 8.47 8.60 1amoA1 MET 110 HA -0.00 0.13 0.58 -0.75 4.52 4.47 1amoA1 MET 110 HB2 -0.03 0.00 0.00 -0.04 2.15 2.09 1amoA1 MET 110 HB3 0.01 0.17 -0.21 -0.04 2.03 1.96 1amoA1 MET 110 HG2 -0.07 0.06 -0.05 -0.04 2.63 2.53 1amoA1 MET 110 HG3 -0.17 -0.14 -0.24 -0.04 2.56 1.96 1amoA1 MET 110 HE3 -0.04 -0.02 -0.14 -0.04 2.10 1.86 1amoA1 SER 111 H 0.00 0.23 0.12 -0.55 8.46 8.26 1amoA1 SER 111 HA -0.06 0.24 0.99 -0.75 4.49 4.91 1amoA1 SER 111 HB2 0.20 -0.01 -0.06 -0.04 3.95 4.04 1amoA1 SER 111 HB3 0.07 0.04 -0.19 -0.04 3.93 3.81 1amoA1 ALA 112 H -0.29 0.48 0.14 -0.55 8.40 8.18 1amoA1 ALA 112 HA 0.01 0.21 0.95 -0.75 4.34 4.76 1amoA1 ALA 112 HB3 -0.52 0.01 -0.17 -0.04 1.41 0.70 1amoA1 ASP 113 H 0.07 0.24 0.13 -0.55 8.40 8.30 1amoA1 ASP 113 HA -0.74 0.14 0.78 -0.75 4.63 4.05 1amoA1 ASP 113 HB2 -0.03 0.08 0.11 -0.04 2.71 2.83 1amoA1 ASP 113 HB3 0.01 0.03 0.21 -0.04 2.70 2.91 1amoA1 PRO 114 HA 0.02 0.07 0.33 -0.51 4.44 4.34 1amoA1 PRO 114 HB2 -0.15 0.01 0.06 -0.04 2.28 2.16 1amoA1 PRO 114 HB3 -0.41 0.01 0.07 -0.04 2.02 1.65 1amoA1 PRO 114 HG2 0.02 0.20 0.02 -0.04 2.03 2.22 1amoA1 PRO 114 HG3 0.06 -0.05 -0.06 -0.04 2.03 1.94 1amoA1 PRO 114 HD2 -0.26 0.19 0.36 -0.04 3.68 3.92 1amoA1 PRO 114 HD3 -0.02 0.05 0.30 -0.04 3.65 3.93 1amoA1 GLU 115 H -0.00 0.02 -0.35 -0.55 8.60 7.73 1amoA1 GLU 115 HA 0.03 0.05 0.52 -0.75 4.29 4.14 1amoA1 GLU 115 HB2 0.03 0.04 0.29 -0.04 2.09 2.41 1amoA1 GLU 115 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 1amoA1 GLU 115 HG2 0.01 0.08 0.08 -0.04 2.34 2.48 1amoA1 GLU 115 HG3 0.03 -0.05 0.15 -0.04 2.34 2.43 1amoA1 GLU 116 H -0.00 0.33 -0.26 -0.55 8.60 8.12 1amoA1 GLU 116 HA -0.10 0.29 0.97 -0.75 4.29 4.70 1amoA1 GLU 116 HB2 -0.30 -0.02 0.24 -0.04 2.09 1.97 1amoA1 GLU 116 HB3 -0.12 0.05 0.01 -0.04 1.99 1.89 1amoA1 GLU 116 HG2 -0.07 0.07 0.11 -0.04 2.34 2.41 1amoA1 GLU 116 HG3 -0.58 -0.02 -0.01 -0.04 2.34 1.69 1amoA1 TYR 117 H 0.07 0.41 -0.16 -0.55 8.29 8.06 1amoA1 TYR 117 HA 0.05 0.23 0.80 -0.75 4.56 4.88 1amoA1 TYR 117 HB2 0.05 -0.03 -0.12 -0.04 3.06 2.92 1amoA1 TYR 117 HB3 0.29 -0.09 -0.08 -0.04 2.98 3.05 1amoA1 TYR 117 HD2 0.13 0.07 -0.18 -0.04 7.15 7.13 1amoA1 TYR 117 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.79 1amoA1 ASP 118 H 0.18 0.19 0.06 -0.55 8.40 8.28 1amoA1 ASP 118 HA -0.10 0.19 0.74 -0.75 4.63 4.71 1amoA1 ASP 118 HB2 -0.02 0.13 0.07 -0.04 2.71 2.85 1amoA1 ASP 118 HB3 -0.03 -0.06 0.22 -0.04 2.70 2.78 1amoA1 LEU 119 H -0.34 0.34 0.10 -0.55 8.37 7.92 1amoA1 LEU 119 HA -0.18 0.07 0.32 -0.75 4.35 3.81 1amoA1 LEU 119 HB2 -0.51 0.05 0.10 -0.04 1.64 1.24 1amoA1 LEU 119 HB3 -0.70 0.06 0.04 -0.04 1.64 0.99 1amoA1 LEU 119 HG -1.43 -0.02 0.01 -0.04 1.64 0.17 1amoA1 LEU 119 HD13 -0.87 0.00 -0.02 -0.04 0.93 -0.00 1amoA1 LEU 119 HD23 -0.66 0.02 -0.13 -0.04 0.89 0.09 1amoA1 ALA 120 H -0.59 0.07 -0.57 -0.55 8.40 6.77 1amoA1 ALA 120 HA -0.36 0.14 0.46 -0.75 4.34 3.83 1amoA1 ALA 120 HB3 -0.16 0.03 0.05 -0.04 1.41 1.28 1amoA1 ASP 121 H -0.13 0.47 -0.24 -0.55 8.40 7.95 1amoA1 ASP 121 HA -0.09 0.09 0.28 -0.75 4.63 4.15 1amoA1 ASP 121 HB2 -0.33 0.10 0.08 -0.04 2.71 2.52 1amoA1 ASP 121 HB3 -0.51 -0.07 0.12 -0.04 2.70 2.20 1amoA1 LEU 122 H 0.04 0.39 -0.87 -0.55 8.37 7.39 1amoA1 LEU 122 HA 0.28 0.02 0.38 -0.75 4.35 4.29 1amoA1 LEU 122 HB2 0.23 0.09 0.04 -0.04 1.64 1.96 1amoA1 LEU 122 HB3 0.23 0.03 -0.03 -0.04 1.64 1.83 1amoA1 LEU 122 HG 0.08 0.08 0.08 -0.04 1.64 1.84 1amoA1 LEU 122 HD13 0.36 -0.01 -0.03 -0.04 0.93 1.21 1amoA1 LEU 122 HD23 0.29 -0.02 -0.04 -0.04 0.89 1.08 1amoA1 SER 123 H 0.10 0.38 -0.17 -0.55 8.46 8.23 1amoA1 SER 123 HA 0.11 0.15 0.38 -0.75 4.49 4.37 1amoA1 SER 123 HB2 0.08 0.07 0.02 -0.04 3.95 4.08 1amoA1 SER 123 HB3 0.13 -0.02 -0.01 -0.04 3.93 3.99 1amoA1 SER 124 H -0.00 0.19 -0.51 -0.55 8.46 7.60 1amoA1 SER 124 HA 0.01 0.16 0.58 -0.75 4.49 4.49 1amoA1 SER 124 HB2 -0.11 0.05 0.03 -0.04 3.95 3.87 1amoA1 SER 124 HB3 -0.05 -0.02 0.08 -0.04 3.93 3.90 1amoA1 LEU 125 H 0.05 0.33 -0.48 -0.55 8.37 7.73 1amoA1 LEU 125 HA 0.03 -0.04 0.37 -0.75 4.35 3.96 1amoA1 LEU 125 HB2 0.19 -0.14 0.14 -0.04 1.64 1.78 1amoA1 LEU 125 HB3 0.14 0.25 0.15 -0.04 1.64 2.14 1amoA1 LEU 125 HG 0.13 0.05 -0.23 -0.04 1.64 1.55 1amoA1 LEU 125 HD13 0.17 -0.02 -0.04 -0.04 0.93 1.00 1amoA1 LEU 125 HD23 0.21 -0.03 -0.08 -0.04 0.89 0.95 1amoA1 PRO 126 HA 0.08 0.13 0.33 -0.51 4.44 4.48 1amoA1 PRO 126 HB2 0.07 -0.01 -0.01 -0.04 2.28 2.30 1amoA1 PRO 126 HB3 0.10 0.05 -0.08 -0.04 2.02 2.05 1amoA1 PRO 126 HG2 0.06 0.05 -0.10 -0.04 2.03 2.00 1amoA1 PRO 126 HG3 0.08 0.14 -0.03 -0.04 2.03 2.19 1amoA1 PRO 126 HD2 0.08 0.00 -0.39 -0.04 3.68 3.33 1amoA1 PRO 126 HD3 0.11 0.07 -0.03 -0.04 3.65 3.76 1amoA1 GLU 127 H 0.03 0.32 -0.89 -0.55 8.60 7.51 1amoA1 GLU 127 HA 0.02 0.01 0.40 -0.75 4.29 3.96 1amoA1 GLU 127 HB2 -0.00 0.13 0.05 -0.04 2.09 2.23 1amoA1 GLU 127 HB3 -0.00 -0.10 0.06 -0.04 1.99 1.92 1amoA1 GLU 127 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 1amoA1 GLU 127 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 1amoA1 ILE 128 H 0.02 0.54 -0.16 -0.55 8.25 8.10 1amoA1 ILE 128 HA -0.00 0.04 0.70 -0.75 4.18 4.16 1amoA1 ILE 128 HB 0.02 0.01 0.11 -0.04 1.89 1.99 1amoA1 ILE 128 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.39 1amoA1 ILE 128 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.14 1amoA1 ILE 128 HG23 -0.02 0.06 -0.05 -0.04 0.93 0.88 1amoA1 ILE 128 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1amoA1 ASP 129 H -0.01 0.10 0.10 -0.55 8.40 8.05 1amoA1 ASP 129 HA 0.02 0.07 0.52 -0.75 4.63 4.49 1amoA1 ASP 129 HB2 -0.00 0.01 0.11 -0.04 2.71 2.79 1amoA1 ASP 129 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 1amoA1 LYS 130 H 0.01 0.12 0.19 -0.55 8.42 8.19 1amoA1 LYS 130 HA -0.33 0.02 0.33 -0.75 4.32 3.58 1amoA1 LYS 130 HB2 -0.21 0.17 -0.21 -0.04 1.87 1.58 1amoA1 LYS 130 HB3 -0.65 -0.05 0.20 -0.04 1.79 1.24 1amoA1 LYS 130 HG2 -0.12 0.02 0.08 -0.04 1.46 1.40 1amoA1 LYS 130 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.28 1amoA1 LYS 130 HD2 -0.08 -0.00 -0.08 -0.04 1.69 1.49 1amoA1 LYS 130 HD3 -0.10 -0.04 0.00 -0.04 1.68 1.51 1amoA1 LYS 130 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1amoA1 LYS 130 HE3 0.07 0.30 0.13 -0.04 2.99 3.45 1amoA1 SER 131 H -0.00 0.16 -0.17 -0.55 8.46 7.90 1amoA1 SER 131 HA -0.04 0.23 0.57 -0.75 4.49 4.50 1amoA1 SER 131 HB2 0.08 -0.10 -0.04 -0.04 3.95 3.85 1amoA1 SER 131 HB3 0.03 0.06 -0.02 -0.04 3.93 3.95 1amoA1 LEU 132 H 0.07 0.60 0.33 -0.55 8.37 8.83 1amoA1 LEU 132 HA 0.23 0.18 0.77 -0.75 4.35 4.77 1amoA1 LEU 132 HB2 0.37 0.10 -0.19 -0.04 1.64 1.88 1amoA1 LEU 132 HB3 0.18 -0.05 -0.00 -0.04 1.64 1.73 1amoA1 LEU 132 HG 0.23 -0.04 -0.42 -0.04 1.64 1.37 1amoA1 LEU 132 HD13 0.21 0.01 -0.21 -0.04 0.93 0.90 1amoA1 LEU 132 HD23 0.27 -0.02 -0.16 -0.04 0.89 0.94 1amoA1 VAL 133 H 0.22 0.63 0.35 -0.55 8.24 8.89 1amoA1 VAL 133 HA -0.01 0.25 1.13 -0.75 4.13 4.74 1amoA1 VAL 133 HB 0.12 0.01 0.04 -0.04 2.12 2.24 1amoA1 VAL 133 HG13 0.32 0.05 0.07 -0.04 0.97 1.35 1amoA1 VAL 133 HG23 -0.30 -0.03 -0.05 -0.04 0.95 0.53 1amoA1 VAL 134 H -0.13 0.65 0.46 -0.55 8.24 8.66 1amoA1 VAL 134 HA 0.18 0.24 1.17 -0.75 4.13 4.97 1amoA1 VAL 134 HB 0.03 -0.06 0.03 -0.04 2.12 2.08 1amoA1 VAL 134 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 1amoA1 VAL 134 HG23 0.11 0.01 -0.27 -0.04 0.95 0.76 1amoA1 PHE 135 H 0.40 0.56 0.36 -0.55 8.34 9.10 1amoA1 PHE 135 HA 0.21 0.24 1.06 -0.75 4.62 5.38 1amoA1 PHE 135 HB2 0.22 -0.02 0.13 -0.04 3.15 3.44 1amoA1 PHE 135 HB3 0.21 -0.08 -0.03 -0.04 3.06 3.12 1amoA1 PHE 135 HD2 0.21 -0.02 -0.12 -0.04 7.28 7.31 1amoA1 PHE 135 HE2 -0.40 0.03 -0.11 -0.04 7.38 6.86 1amoA1 PHE 135 HZ -0.11 0.05 -0.08 -0.04 7.32 7.13 1amoA1 CYS 136 H 0.28 0.68 0.24 -0.55 8.50 9.15 1amoA1 CYS 136 HA 0.24 0.24 0.97 -0.75 4.58 5.27 1amoA1 CYS 136 HB2 0.24 0.05 0.31 -0.04 2.97 3.54 1amoA1 CYS 136 HB3 0.28 -0.10 0.16 -0.04 2.97 3.28 1amoA1 MET 137 H 0.14 0.40 0.08 -0.55 8.47 8.54 1amoA1 MET 137 HA 0.16 0.05 1.18 -0.75 4.52 5.17 1amoA1 MET 137 HB2 0.07 -0.04 -0.03 -0.04 2.15 2.11 1amoA1 MET 137 HB3 0.10 0.04 -0.05 -0.04 2.03 2.08 1amoA1 MET 137 HG2 0.27 0.00 -0.25 -0.04 2.63 2.60 1amoA1 MET 137 HG3 0.17 0.09 -0.12 -0.04 2.56 2.66 1amoA1 MET 137 HE3 0.31 0.02 -0.03 -0.04 2.10 2.35 1amoA1 ALA 138 H 0.10 0.36 0.39 -0.55 8.40 8.70 1amoA1 ALA 138 HA -0.01 0.22 1.01 -0.75 4.34 4.81 1amoA1 ALA 138 HB3 0.14 -0.03 0.14 -0.04 1.41 1.62 1amoA1 THR 139 H -0.09 0.39 0.35 -0.55 8.28 8.37 1amoA1 THR 139 HA -0.02 0.32 0.94 -0.75 4.39 4.87 1amoA1 THR 139 HB -0.08 -0.29 0.02 -0.04 4.32 3.92 1amoA1 THR 139 HG23 -0.15 0.01 0.25 -0.04 1.22 1.28 1amoA1 TYR 140 H 0.02 0.97 0.23 -0.55 8.29 8.96 1amoA1 TYR 140 HA -0.18 0.14 0.96 -0.75 4.56 4.73 1amoA1 TYR 140 HB2 -0.11 0.08 -0.18 -0.04 3.06 2.81 1amoA1 TYR 140 HB3 -0.12 0.06 -0.10 -0.04 2.98 2.77 1amoA1 TYR 140 HD2 -0.13 0.00 -0.27 -0.04 7.15 6.71 1amoA1 TYR 140 HE2 -0.12 -0.04 -0.01 -0.04 6.85 6.63 1amoA1 GLY 141 H -0.11 0.16 0.15 -0.55 8.43 8.09 1amoA1 GLY 141 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 1amoA1 GLY 141 HA3 0.00 0.11 0.52 -0.51 4.01 4.12 1amoA1 GLU 142 H -0.07 0.25 0.21 -0.55 8.60 8.44 1amoA1 GLU 142 HA -0.14 0.11 0.76 -0.75 4.29 4.26 1amoA1 GLU 142 HB2 -0.11 0.04 0.15 -0.04 2.09 2.12 1amoA1 GLU 142 HB3 -0.25 0.09 0.21 -0.04 1.99 2.00 1amoA1 GLU 142 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1amoA1 GLU 142 HG3 0.02 -0.12 -0.08 -0.04 2.34 2.13 1amoA1 GLY 143 H -0.13 0.08 -0.54 -0.55 8.43 7.29 1amoA1 GLY 143 HA2 -0.08 -0.10 0.22 -0.51 4.01 3.54 1amoA1 GLY 143 HA3 -0.17 0.15 0.53 -0.51 4.01 4.00 1amoA1 ASP 144 H -0.12 0.31 0.08 -0.55 8.40 8.12 1amoA1 ASP 144 HA -0.30 0.24 0.75 -0.75 4.63 4.57 1amoA1 ASP 144 HB2 -0.08 0.01 0.14 -0.04 2.71 2.74 1amoA1 ASP 144 HB3 -0.14 0.09 0.10 -0.04 2.70 2.72 1amoA1 PRO 145 HA -0.12 0.07 0.61 -0.51 4.44 4.49 1amoA1 PRO 145 HB2 -0.07 -0.00 -0.11 -0.04 2.28 2.05 1amoA1 PRO 145 HB3 -0.33 0.04 0.06 -0.04 2.02 1.75 1amoA1 PRO 145 HG2 -0.14 0.03 -0.09 -0.04 2.03 1.78 1amoA1 PRO 145 HG3 -0.34 0.09 0.03 -0.04 2.03 1.77 1amoA1 PRO 145 HD2 -0.36 0.12 0.20 -0.04 3.68 3.60 1amoA1 PRO 145 HD3 -1.11 0.20 0.15 -0.04 3.65 2.85 1amoA1 THR 146 H 0.01 0.09 0.12 -0.55 8.28 7.95 1amoA1 THR 146 HA -0.12 0.15 0.49 -0.75 4.39 4.16 1amoA1 THR 146 HB -0.08 0.07 -0.15 -0.04 4.32 4.11 1amoA1 THR 146 HG23 -0.02 0.04 -0.23 -0.04 1.22 0.97 1amoA1 ASP 147 H -0.10 0.16 0.13 -0.55 8.40 8.04 1amoA1 ASP 147 HA -0.00 0.14 0.36 -0.75 4.63 4.38 1amoA1 ASP 147 HB2 -0.01 -0.04 0.21 -0.04 2.71 2.82 1amoA1 ASP 147 HB3 0.02 0.10 0.06 -0.04 2.70 2.84 1amoA1 ASN 148 H 0.02 0.12 -0.08 -0.55 8.53 8.04 1amoA1 ASN 148 HA 0.04 0.17 0.40 -0.75 4.76 4.62 1amoA1 ASN 148 HB2 0.04 -0.01 0.17 -0.04 2.88 3.04 1amoA1 ASN 148 HB3 0.06 0.07 0.18 -0.04 2.79 3.06 1amoA1 ASN 148 HD21 0.06 0.33 0.34 -0.04 7.03 7.72 1amoA1 ASN 148 HD22 -0.01 -0.14 0.03 -0.04 7.74 7.57 1amoA1 ALA 149 H 0.06 0.33 -0.42 -0.55 8.40 7.82 1amoA1 ALA 149 HA 0.16 0.17 0.85 -0.75 4.34 4.77 1amoA1 ALA 149 HB3 0.16 -0.03 0.11 -0.04 1.41 1.62 1amoA1 GLN 150 H 0.07 0.50 -0.19 -0.55 8.47 8.30 1amoA1 GLN 150 HA 0.09 0.02 0.36 -0.75 4.36 4.07 1amoA1 GLN 150 HB2 0.04 0.05 0.12 -0.04 2.15 2.31 1amoA1 GLN 150 HB3 0.06 0.04 0.17 -0.04 2.02 2.25 1amoA1 GLN 150 HG2 0.05 0.04 -0.02 -0.04 2.40 2.43 1amoA1 GLN 150 HG3 0.09 -0.01 -0.24 -0.04 2.39 2.19 1amoA1 GLN 150 HE21 0.15 0.03 0.01 -0.04 6.97 7.12 1amoA1 GLN 150 HE22 0.16 -0.06 0.01 -0.04 7.69 7.76 1amoA1 ASP 151 H 0.11 0.21 -0.10 -0.55 8.40 8.08 1amoA1 ASP 151 HA 0.13 0.09 0.40 -0.75 4.63 4.51 1amoA1 ASP 151 HB2 0.09 0.05 0.06 -0.04 2.71 2.87 1amoA1 ASP 151 HB3 0.10 0.03 0.01 -0.04 2.70 2.80 1amoA1 PHE 152 H 0.28 0.11 -0.46 -0.55 8.34 7.71 1amoA1 PHE 152 HA 0.17 0.05 0.48 -0.75 4.62 4.56 1amoA1 PHE 152 HB2 0.00 0.03 0.06 -0.04 3.15 3.21 1amoA1 PHE 152 HB3 0.08 0.08 0.12 -0.04 3.06 3.30 1amoA1 PHE 152 HD2 0.19 -0.05 0.03 -0.04 7.28 7.41 1amoA1 PHE 152 HE2 0.08 0.00 -0.06 -0.04 7.38 7.36 1amoA1 PHE 152 HZ -0.55 0.05 -0.06 -0.04 7.32 6.72 1amoA1 TYR 153 H 0.22 0.49 -0.08 -0.55 8.29 8.38 1amoA1 TYR 153 HA -0.27 -0.01 0.31 -0.75 4.56 3.84 1amoA1 TYR 153 HB2 -0.05 -0.05 0.13 -0.04 3.06 3.05 1amoA1 TYR 153 HB3 -0.02 0.19 0.22 -0.04 2.98 3.33 1amoA1 TYR 153 HD2 -0.04 -0.02 -0.03 -0.04 7.15 7.02 1amoA1 TYR 153 HE2 -0.42 0.01 -0.03 -0.04 6.85 6.37 1amoA1 ASP 154 H 0.15 0.48 -0.08 -0.55 8.40 8.40 1amoA1 ASP 154 HA -0.18 0.06 0.40 -0.75 4.63 4.16 1amoA1 ASP 154 HB2 0.10 0.02 0.07 -0.04 2.71 2.86 1amoA1 ASP 154 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 1amoA1 TRP 155 H 0.26 0.34 -0.34 -0.55 7.97 7.69 1amoA1 TRP 155 HA -0.01 0.05 0.37 -0.75 4.62 4.28 1amoA1 TRP 155 HB2 0.06 -0.00 0.11 -0.04 3.23 3.35 1amoA1 TRP 155 HB3 0.10 0.09 0.22 -0.04 3.23 3.59 1amoA1 TRP 155 HD1 0.03 0.03 -0.00 -0.04 7.22 7.24 1amoA1 TRP 155 HE1 0.03 -0.03 -0.01 -0.04 10.20 10.16 1amoA1 TRP 155 HE3 0.29 0.10 0.00 -0.04 7.59 7.94 1amoA1 TRP 155 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 1amoA1 TRP 155 HZ3 0.42 -0.02 -0.07 -0.04 7.13 7.42 1amoA1 TRP 155 HH2 0.09 0.05 -0.06 -0.04 7.19 7.23 1amoA1 LEU 156 H 0.07 0.69 -0.04 -0.55 8.37 8.55 1amoA1 LEU 156 HA -1.08 -0.03 0.30 -0.75 4.35 2.79 1amoA1 LEU 156 HB2 -0.41 0.04 0.08 -0.04 1.64 1.32 1amoA1 LEU 156 HB3 -0.35 0.11 0.10 -0.04 1.64 1.45 1amoA1 LEU 156 HG -0.48 0.04 -0.13 -0.04 1.64 1.03 1amoA1 LEU 156 HD13 -0.27 -0.01 -0.04 -0.04 0.93 0.58 1amoA1 LEU 156 HD23 -0.70 -0.04 -0.06 -0.04 0.89 0.06 1amoA1 GLN 157 H -0.32 0.46 -0.31 -0.55 8.47 7.76 1amoA1 GLN 157 HA -0.11 -0.03 0.29 -0.75 4.36 3.76 1amoA1 GLN 157 HB2 -0.58 0.12 0.11 -0.04 2.15 1.75 1amoA1 GLN 157 HB3 -0.27 0.09 0.05 -0.04 2.02 1.86 1amoA1 GLN 157 HG2 -0.20 0.02 -0.04 -0.04 2.40 2.14 1amoA1 GLN 157 HG3 -0.37 -0.05 0.04 -0.04 2.39 1.97 1amoA1 GLN 157 HE21 -0.12 -0.03 -0.02 -0.04 6.97 6.76 1amoA1 GLN 157 HE22 -0.16 0.01 -0.02 -0.04 7.69 7.48 1amoA1 GLU 158 H -0.27 0.36 -0.30 -0.55 8.60 7.85 1amoA1 GLU 158 HA -0.17 0.22 0.85 -0.75 4.29 4.43 1amoA1 GLU 158 HB2 -0.11 -0.00 0.08 -0.04 2.09 2.03 1amoA1 GLU 158 HB3 -0.09 -0.06 0.20 -0.04 1.99 2.00 1amoA1 GLU 158 HG2 -0.09 0.04 0.03 -0.04 2.34 2.28 1amoA1 GLU 158 HG3 -0.13 -0.03 -0.51 -0.04 2.34 1.63 1amoA1 THR 159 H -0.42 0.31 -0.05 -0.55 8.28 7.57 1amoA1 THR 159 HA -0.22 0.09 0.81 -0.75 4.39 4.31 1amoA1 THR 159 HB -1.28 0.13 0.02 -0.04 4.32 3.15 1amoA1 THR 159 HG23 -1.05 0.06 -0.06 -0.04 1.22 0.13 1amoA1 ASP 160 H -0.08 0.03 0.17 -0.55 8.40 7.97 1amoA1 ASP 160 HA -0.10 0.27 0.69 -0.75 4.63 4.73 1amoA1 ASP 160 HB2 -0.04 0.01 0.14 -0.04 2.71 2.79 1amoA1 ASP 160 HB3 -0.06 0.07 -0.16 -0.04 2.70 2.51 1amoA1 VAL 161 H -0.04 -0.01 0.08 -0.55 8.24 7.72 1amoA1 VAL 161 HA 0.06 0.03 0.47 -0.75 4.13 3.94 1amoA1 VAL 161 HB 0.22 -0.07 0.14 -0.04 2.12 2.37 1amoA1 VAL 161 HG13 0.34 -0.00 0.04 -0.04 0.97 1.31 1amoA1 VAL 161 HG23 0.17 0.03 -0.07 -0.04 0.95 1.04 1amoA1 ASP 162 H 0.05 0.09 0.24 -0.55 8.40 8.23 1amoA1 ASP 162 HA 0.03 0.26 0.63 -0.75 4.63 4.80 1amoA1 ASP 162 HB2 0.02 0.04 0.18 -0.04 2.71 2.92 1amoA1 ASP 162 HB3 0.04 -0.05 0.28 -0.04 2.70 2.93 1amoA1 LEU 163 H 0.05 0.80 0.35 -0.55 8.37 9.03 1amoA1 LEU 163 HA 0.10 0.11 0.54 -0.75 4.35 4.36 1amoA1 LEU 163 HB2 0.07 -0.00 -0.05 -0.04 1.64 1.62 1amoA1 LEU 163 HB3 0.13 -0.08 0.04 -0.04 1.64 1.69 1amoA1 LEU 163 HG 0.10 0.31 0.04 -0.04 1.64 2.05 1amoA1 LEU 163 HD13 0.15 -0.03 -0.04 -0.04 0.93 0.98 1amoA1 LEU 163 HD23 0.25 -0.04 -0.23 -0.04 0.89 0.83 1amoA1 THR 164 H 0.06 0.08 -0.51 -0.55 8.28 7.36 1amoA1 THR 164 HA 0.08 0.36 0.33 -0.75 4.39 4.41 1amoA1 THR 164 HB 0.06 -0.02 0.07 -0.04 4.32 4.39 1amoA1 THR 164 HG23 0.06 -0.00 -0.08 -0.04 1.22 1.16 1amoA1 GLY 165 H 0.11 0.19 0.16 -0.55 8.43 8.34 1amoA1 GLY 165 HA2 0.12 -0.03 0.36 -0.51 4.01 3.95 1amoA1 GLY 165 HA3 0.10 0.18 0.74 -0.51 4.01 4.51 1amoA1 VAL 166 H 0.13 0.57 -0.35 -0.55 8.24 8.04 1amoA1 VAL 166 HA 0.17 0.04 0.48 -0.75 4.13 4.07 1amoA1 VAL 166 HB 0.15 0.09 0.12 -0.04 2.12 2.44 1amoA1 VAL 166 HG13 0.23 -0.05 -0.18 -0.04 0.97 0.92 1amoA1 VAL 166 HG23 0.15 -0.02 -0.07 -0.04 0.95 0.97 1amoA1 LYS 167 H 0.22 0.20 0.23 -0.55 8.42 8.53 1amoA1 LYS 167 HA 0.20 0.28 0.96 -0.75 4.32 5.01 1amoA1 LYS 167 HB2 0.27 0.24 0.28 -0.04 1.87 2.62 1amoA1 LYS 167 HB3 0.11 -0.09 0.04 -0.04 1.79 1.82 1amoA1 LYS 167 HG2 -0.12 -0.05 -0.01 -0.04 1.46 1.24 1amoA1 LYS 167 HG3 0.11 -0.01 -0.09 -0.04 1.46 1.42 1amoA1 LYS 167 HD2 0.27 0.13 0.10 -0.04 1.69 2.15 1amoA1 LYS 167 HD3 0.54 0.06 0.05 -0.04 1.68 2.29 1amoA1 LYS 167 HE2 0.39 -0.03 0.05 -0.04 2.99 3.35 1amoA1 LYS 167 HE3 0.59 -0.04 -0.01 -0.04 2.99 3.50 1amoA1 PHE 168 H 0.13 0.56 0.40 -0.55 8.34 8.89 1amoA1 PHE 168 HA 0.20 0.34 0.94 -0.75 4.62 5.34 1amoA1 PHE 168 HB2 0.36 -0.07 0.07 -0.04 3.15 3.47 1amoA1 PHE 168 HB3 0.26 0.03 -0.36 -0.04 3.06 2.95 1amoA1 PHE 168 HD2 0.19 0.04 -0.32 -0.04 7.28 7.16 1amoA1 PHE 168 HE2 0.06 -0.00 -0.36 -0.04 7.38 7.04 1amoA1 PHE 168 HZ 0.03 0.13 -0.06 -0.04 7.32 7.39 1amoA1 ALA 169 H 0.43 0.42 0.34 -0.55 8.40 9.04 1amoA1 ALA 169 HA 0.08 0.14 0.69 -0.75 4.34 4.50 1amoA1 ALA 169 HB3 0.36 0.02 -0.02 -0.04 1.41 1.73 1amoA1 VAL 170 H 0.28 0.26 0.16 -0.55 8.24 8.40 1amoA1 VAL 170 HA 0.28 0.26 1.23 -0.75 4.13 5.15 1amoA1 VAL 170 HB 0.16 -0.01 0.08 -0.04 2.12 2.31 1amoA1 VAL 170 HG13 0.12 0.01 -0.06 -0.04 0.97 0.99 1amoA1 VAL 170 HG23 0.47 -0.00 -0.19 -0.04 0.95 1.18 1amoA1 PHE 171 H 0.05 0.74 0.43 -0.55 8.34 9.00 1amoA1 PHE 171 HA -0.72 0.15 1.05 -0.75 4.62 4.35 1amoA1 PHE 171 HB2 -1.68 0.06 -0.03 -0.04 3.15 1.46 1amoA1 PHE 171 HB3 -0.34 -0.04 0.19 -0.04 3.06 2.83 1amoA1 PHE 171 HD2 -0.69 -0.02 -0.05 -0.04 7.28 6.47 1amoA1 PHE 171 HE2 0.07 -0.01 -0.17 -0.04 7.38 7.22 1amoA1 PHE 171 HZ 0.07 -0.05 -0.06 -0.04 7.32 7.23 1amoA1 GLY 172 H -0.56 0.82 0.24 -0.55 8.43 8.38 1amoA1 GLY 172 HA2 -0.21 0.23 0.93 -0.51 4.01 4.46 1amoA1 GLY 172 HA3 -0.33 -0.00 0.41 -0.51 4.01 3.58 1amoA1 LEU 173 H -0.15 0.60 0.38 -0.55 8.37 8.65 1amoA1 LEU 173 HA -0.16 0.11 0.82 -0.75 4.35 4.36 1amoA1 LEU 173 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 1amoA1 LEU 173 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1amoA1 LEU 173 HG 0.38 0.03 -0.11 -0.04 1.64 1.91 1amoA1 LEU 173 HD13 0.30 0.01 -0.36 -0.04 0.93 0.84 1amoA1 LEU 173 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.58 1amoA1 GLY 174 H -0.09 0.35 0.08 -0.55 8.43 8.23 1amoA1 GLY 174 HA2 -0.14 0.18 0.76 -0.51 4.01 4.30 1amoA1 GLY 174 HA3 -0.23 -0.03 0.39 -0.51 4.01 3.63 1amoA1 ASN 175 H 0.27 0.30 0.10 -0.55 8.53 8.66 1amoA1 ASN 175 HA 0.24 -0.18 0.71 -0.75 4.76 4.78 1amoA1 ASN 175 HB2 0.13 0.10 -0.22 -0.04 2.88 2.85 1amoA1 ASN 175 HB3 0.47 0.06 0.04 -0.04 2.79 3.32 1amoA1 ASN 175 HD21 0.16 0.08 -0.10 -0.04 7.03 7.12 1amoA1 ASN 175 HD22 0.29 0.04 -0.09 -0.04 7.74 7.93 1amoA1 LYS 176 H 0.03 0.05 0.14 -0.55 8.42 8.08 1amoA1 LYS 176 HA -0.19 0.16 0.39 -0.75 4.32 3.93 1amoA1 LYS 176 HB2 -0.17 -0.08 0.11 -0.04 1.87 1.69 1amoA1 LYS 176 HB3 -0.24 0.14 0.05 -0.04 1.79 1.70 1amoA1 LYS 176 HG2 -1.30 0.10 0.03 -0.04 1.46 0.24 1amoA1 LYS 176 HG3 -0.82 -0.16 0.04 -0.04 1.46 0.48 1amoA1 LYS 176 HD2 -0.23 -0.04 0.01 -0.04 1.69 1.39 1amoA1 LYS 176 HD3 -0.31 0.09 0.01 -0.04 1.68 1.42 1amoA1 LYS 176 HE2 -0.30 -0.08 -0.02 -0.04 2.99 2.56 1amoA1 LYS 176 HE3 -0.17 0.05 -0.01 -0.04 2.99 2.82 1amoA1 THR 177 H 0.01 -0.09 -0.29 -0.55 8.28 7.36 1amoA1 THR 177 HA -0.12 0.14 0.32 -0.75 4.39 3.99 1amoA1 THR 177 HB -0.26 0.10 -0.10 -0.04 4.32 4.03 1amoA1 THR 177 HG23 -0.07 -0.02 0.03 -0.04 1.22 1.11 1amoA1 TYR 178 H 0.19 0.28 -0.56 -0.55 8.29 7.66 1amoA1 TYR 178 HA 0.02 0.14 0.75 -0.75 4.56 4.72 1amoA1 TYR 178 HB2 0.06 0.03 -0.02 -0.04 3.06 3.09 1amoA1 TYR 178 HB3 0.05 -0.03 0.03 -0.04 2.98 3.00 1amoA1 TYR 178 HD2 0.02 0.04 -0.02 -0.04 7.15 7.15 1amoA1 TYR 178 HE2 0.00 0.03 -0.08 -0.04 6.85 6.75 1amoA1 GLU 179 H 0.17 0.12 0.10 -0.55 8.60 8.45 1amoA1 GLU 179 HA -0.00 0.19 0.50 -0.75 4.29 4.22 1amoA1 GLU 179 HB2 0.07 -0.04 0.13 -0.04 2.09 2.20 1amoA1 GLU 179 HB3 -0.28 0.06 -0.04 -0.04 1.99 1.69 1amoA1 GLU 179 HG2 -0.03 0.04 0.01 -0.04 2.34 2.31 1amoA1 GLU 179 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1amoA1 HIS 180 H 0.31 0.06 -0.12 -0.55 8.41 8.11 1amoA1 HIS 180 HA 0.06 0.26 0.59 -0.75 4.63 4.78 1amoA1 HIS 180 HB2 0.01 -0.16 0.02 -0.04 3.26 3.08 1amoA1 HIS 180 HB3 0.00 0.06 0.04 -0.04 3.20 3.26 1amoA1 HIS 180 HD2 0.00 0.04 -0.05 -0.04 6.97 6.92 1amoA1 HIS 180 HE1 0.01 0.04 -0.01 -0.04 7.75 7.73 1amoA1 PHE 181 H 0.21 0.54 -0.31 -0.55 8.34 8.22 1amoA1 PHE 181 HA 0.02 -0.15 0.23 -0.75 4.62 3.97 1amoA1 PHE 181 HB2 0.02 0.18 0.00 -0.04 3.15 3.31 1amoA1 PHE 181 HB3 -0.00 0.09 0.07 -0.04 3.06 3.18 1amoA1 PHE 181 HD2 0.01 -0.03 -0.27 -0.04 7.28 6.95 1amoA1 PHE 181 HE2 -0.01 -0.08 -0.15 -0.04 7.38 7.10 1amoA1 PHE 181 HZ -0.02 0.10 -0.28 -0.04 7.32 7.08 1amoA1 ASN 182 H -0.26 0.02 0.19 -0.55 8.53 7.93 1amoA1 ASN 182 HA -0.28 -0.05 0.28 -0.75 4.76 3.95 1amoA1 ASN 182 HB2 -0.82 0.21 -0.35 -0.04 2.88 1.88 1amoA1 ASN 182 HB3 -0.35 -0.04 0.17 -0.04 2.79 2.52 1amoA1 ASN 182 HD21 -0.54 0.29 -0.35 -0.04 7.03 6.38 1amoA1 ASN 182 HD22 -0.85 0.08 -0.19 -0.04 7.74 6.74 1amoA1 ALA 183 H -0.04 0.42 -0.28 -0.55 8.40 7.95 1amoA1 ALA 183 HA 0.01 0.15 0.24 -0.75 4.34 3.99 1amoA1 ALA 183 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 1amoA1 MET 184 H -0.07 -0.03 -0.28 -0.55 8.47 7.54 1amoA1 MET 184 HA -0.01 0.19 0.26 -0.75 4.52 4.21 1amoA1 MET 184 HB2 -0.08 0.06 -0.13 -0.04 2.15 1.95 1amoA1 MET 184 HB3 -0.04 -0.13 -0.27 -0.04 2.03 1.54 1amoA1 MET 184 HG2 -0.02 0.06 -0.04 -0.04 2.63 2.59 1amoA1 MET 184 HG3 0.02 -0.05 -0.27 -0.04 2.56 2.23 1amoA1 MET 184 HE3 0.17 -0.01 -0.04 -0.04 2.10 2.18 1amoA1 GLY 185 H -0.07 0.02 -0.22 -0.55 8.43 7.61 1amoA1 GLY 185 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.75 1amoA1 GLY 185 HA3 -0.09 0.03 0.27 -0.51 4.01 3.71 1amoA1 LYS 186 H -0.05 0.56 -0.28 -0.55 8.42 8.09 1amoA1 LYS 186 HA -0.00 -0.02 0.29 -0.75 4.32 3.84 1amoA1 LYS 186 HB2 0.03 0.13 0.03 -0.04 1.87 2.01 1amoA1 LYS 186 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1amoA1 LYS 186 HG2 -0.03 -0.07 -0.01 -0.04 1.46 1.31 1amoA1 LYS 186 HG3 -0.09 0.16 0.06 -0.04 1.46 1.56 1amoA1 LYS 186 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 1amoA1 LYS 186 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.59 1amoA1 LYS 186 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 1amoA1 LYS 186 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.83 1amoA1 TYR 187 H 0.13 0.41 -0.38 -0.55 8.29 7.90 1amoA1 TYR 187 HA -0.02 0.07 0.54 -0.75 4.56 4.40 1amoA1 TYR 187 HB2 0.04 0.09 0.11 -0.04 3.06 3.27 1amoA1 TYR 187 HB3 0.03 0.01 0.17 -0.04 2.98 3.15 1amoA1 TYR 187 HD2 0.04 -0.04 -0.04 -0.04 7.15 7.07 1amoA1 TYR 187 HE2 -0.29 0.04 -0.06 -0.04 6.85 6.50 1amoA1 VAL 188 H 0.02 0.43 0.01 -0.55 8.24 8.14 1amoA1 VAL 188 HA -0.37 0.04 0.36 -0.75 4.13 3.41 1amoA1 VAL 188 HB -0.04 0.06 0.09 -0.04 2.12 2.19 1amoA1 VAL 188 HG13 -0.40 -0.01 -0.12 -0.04 0.97 0.39 1amoA1 VAL 188 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 1amoA1 ASP 189 H -0.01 0.48 -0.24 -0.55 8.40 8.08 1amoA1 ASP 189 HA 0.31 -0.02 0.26 -0.75 4.63 4.43 1amoA1 ASP 189 HB2 0.12 -0.07 0.05 -0.04 2.71 2.77 1amoA1 ASP 189 HB3 0.05 0.11 0.09 -0.04 2.70 2.90 1amoA1 GLN 190 H -0.05 0.48 -0.11 -0.55 8.47 8.25 1amoA1 GLN 190 HA 0.01 0.01 0.45 -0.75 4.36 4.07 1amoA1 GLN 190 HB2 -0.09 0.06 0.15 -0.04 2.15 2.23 1amoA1 GLN 190 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.95 1amoA1 GLN 190 HG2 0.01 0.39 0.20 -0.04 2.40 2.96 1amoA1 GLN 190 HG3 0.02 -0.06 0.04 -0.04 2.39 2.35 1amoA1 GLN 190 HE21 0.02 -0.02 0.00 -0.04 6.97 6.92 1amoA1 GLN 190 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1amoA1 ARG 191 H -0.37 0.66 -0.12 -0.55 8.46 8.08 1amoA1 ARG 191 HA -0.28 0.04 0.39 -0.75 4.34 3.73 1amoA1 ARG 191 HB2 -1.10 0.05 0.07 -0.04 1.90 0.87 1amoA1 ARG 191 HB3 -0.60 -0.05 0.11 -0.04 1.80 1.22 1amoA1 ARG 191 HG2 -0.59 -0.05 -0.17 -0.04 1.67 0.82 1amoA1 ARG 191 HG3 -0.41 -0.03 -0.22 -0.04 1.67 0.97 1amoA1 ARG 191 HD2 -0.26 -0.07 0.04 -0.04 3.22 2.88 1amoA1 ARG 191 HD3 -0.34 -0.05 -0.02 -0.04 3.22 2.78 1amoA1 LEU 192 H -0.35 0.58 -0.03 -0.55 8.37 8.02 1amoA1 LEU 192 HA -0.24 0.02 0.31 -0.75 4.35 3.67 1amoA1 LEU 192 HB2 -1.11 0.07 0.00 -0.04 1.64 0.56 1amoA1 LEU 192 HB3 -0.77 -0.02 -0.12 -0.04 1.64 0.69 1amoA1 LEU 192 HG -0.40 0.12 0.07 -0.04 1.64 1.38 1amoA1 LEU 192 HD13 -0.58 -0.03 -0.15 -0.04 0.93 0.13 1amoA1 LEU 192 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 1amoA1 GLU 193 H -0.09 0.30 -0.33 -0.55 8.60 7.94 1amoA1 GLU 193 HA 0.11 0.31 0.34 -0.75 4.29 4.29 1amoA1 GLU 193 HB2 0.26 -0.05 0.07 -0.04 2.09 2.33 1amoA1 GLU 193 HB3 0.06 0.13 0.07 -0.04 1.99 2.21 1amoA1 GLU 193 HG2 0.06 -0.02 -0.12 -0.04 2.34 2.22 1amoA1 GLU 193 HG3 0.13 0.11 0.10 -0.04 2.34 2.63 1amoA1 GLN 194 H -0.08 0.39 -0.24 -0.55 8.47 7.99 1amoA1 GLN 194 HA -0.03 0.00 0.47 -0.75 4.36 4.05 1amoA1 GLN 194 HB2 -0.12 0.17 0.13 -0.04 2.15 2.29 1amoA1 GLN 194 HB3 -0.07 -0.07 0.09 -0.04 2.02 1.93 1amoA1 GLN 194 HG2 -0.03 -0.09 0.04 -0.04 2.40 2.27 1amoA1 GLN 194 HG3 -0.08 0.44 0.14 -0.04 2.39 2.84 1amoA1 GLN 194 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1amoA1 GLN 194 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1amoA1 LEU 195 H -0.09 0.38 -0.39 -0.55 8.37 7.71 1amoA1 LEU 195 HA -0.06 0.11 0.56 -0.75 4.35 4.21 1amoA1 LEU 195 HB2 -0.09 0.10 0.14 -0.04 1.64 1.75 1amoA1 LEU 195 HB3 -0.04 0.01 0.24 -0.04 1.64 1.81 1amoA1 LEU 195 HG -0.19 0.10 -0.09 -0.04 1.64 1.42 1amoA1 LEU 195 HD13 -0.27 -0.03 -0.06 -0.04 0.93 0.54 1amoA1 LEU 195 HD23 -0.15 0.04 -0.18 -0.04 0.89 0.56 1amoA1 GLY 196 H -0.00 0.50 -0.60 -0.55 8.43 7.79 1amoA1 GLY 196 HA2 0.04 0.03 0.26 -0.51 4.01 3.82 1amoA1 GLY 196 HA3 0.04 -0.03 0.54 -0.51 4.01 4.05 1amoA1 ALA 197 H 0.03 0.29 -0.26 -0.55 8.40 7.92 1amoA1 ALA 197 HA 0.14 0.15 0.54 -0.75 4.34 4.42 1amoA1 ALA 197 HB3 0.07 -0.02 -0.16 -0.04 1.41 1.26 1amoA1 GLN 198 H 0.24 0.72 0.29 -0.55 8.47 9.17 1amoA1 GLN 198 HA 0.17 0.14 0.97 -0.75 4.36 4.89 1amoA1 GLN 198 HB2 0.10 0.00 -0.01 -0.04 2.15 2.20 1amoA1 GLN 198 HB3 0.08 0.01 0.06 -0.04 2.02 2.13 1amoA1 GLN 198 HG2 -0.07 0.21 -0.24 -0.04 2.40 2.27 1amoA1 GLN 198 HG3 0.03 -0.06 0.06 -0.04 2.39 2.37 1amoA1 GLN 198 HE21 0.19 -0.01 -0.03 -0.04 6.97 7.08 1amoA1 GLN 198 HE22 -0.13 -0.02 -0.10 -0.04 7.69 7.40 1amoA1 ARG 199 H -0.01 0.15 0.15 -0.55 8.46 8.19 1amoA1 ARG 199 HA -1.05 0.13 0.63 -0.75 4.34 3.30 1amoA1 ARG 199 HB2 -0.18 0.00 0.10 -0.04 1.90 1.79 1amoA1 ARG 199 HB3 -0.19 -0.01 -0.03 -0.04 1.80 1.53 1amoA1 ARG 199 HG2 -0.37 0.17 0.07 -0.04 1.67 1.50 1amoA1 ARG 199 HG3 -0.91 -0.06 -0.00 -0.04 1.67 0.66 1amoA1 ARG 199 HD2 -0.12 -0.06 -0.14 -0.04 3.22 2.87 1amoA1 ARG 199 HD3 -0.06 -0.11 0.01 -0.04 3.22 3.01 1amoA1 ILE 200 H -0.28 0.70 0.45 -0.55 8.25 8.57 1amoA1 ILE 200 HA -0.36 0.17 0.78 -0.75 4.18 4.02 1amoA1 ILE 200 HB -0.15 0.02 0.07 -0.04 1.89 1.79 1amoA1 ILE 200 HG12 -0.56 0.02 -0.04 -0.04 1.49 0.87 1amoA1 ILE 200 HG13 -0.90 -0.01 0.03 -0.04 1.21 0.30 1amoA1 ILE 200 HG23 -0.15 -0.02 -0.22 -0.04 0.93 0.50 1amoA1 ILE 200 HD13 -0.81 0.03 -0.12 -0.04 0.88 -0.05 1amoA1 PHE 201 H -0.02 0.19 0.24 -0.55 8.34 8.20 1amoA1 PHE 201 HA -0.10 0.17 0.74 -0.75 4.62 4.67 1amoA1 PHE 201 HB2 -0.13 0.07 -0.19 -0.04 3.15 2.86 1amoA1 PHE 201 HB3 0.08 -0.06 -0.00 -0.04 3.06 3.04 1amoA1 PHE 201 HD2 -0.34 0.05 0.02 -0.04 7.28 6.97 1amoA1 PHE 201 HE2 -0.73 -0.03 -0.02 -0.04 7.38 6.57 1amoA1 PHE 201 HZ -0.19 -0.03 -0.04 -0.04 7.32 7.02 1amoA1 GLU 202 H -1.10 0.13 0.10 -0.55 8.60 7.18 1amoA1 GLU 202 HA -0.17 0.04 0.39 -0.75 4.29 3.80 1amoA1 GLU 202 HB2 -0.16 0.04 0.01 -0.04 2.09 1.95 1amoA1 GLU 202 HB3 -0.30 0.04 0.09 -0.04 1.99 1.78 1amoA1 GLU 202 HG2 -1.44 0.01 0.07 -0.04 2.34 0.94 1amoA1 GLU 202 HG3 -0.62 -0.03 -0.12 -0.04 2.34 1.52 1amoA1 LEU 203 H -0.00 0.10 0.17 -0.55 8.37 8.09 1amoA1 LEU 203 HA 0.14 0.21 0.69 -0.75 4.35 4.63 1amoA1 LEU 203 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 1amoA1 LEU 203 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 1amoA1 LEU 203 HG -0.07 -0.03 -0.42 -0.04 1.64 1.08 1amoA1 LEU 203 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 1amoA1 LEU 203 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 1amoA1 GLY 204 H -0.27 0.49 0.46 -0.55 8.43 8.56 1amoA1 GLY 204 HA2 0.02 0.10 0.59 -0.51 4.01 4.21 1amoA1 GLY 204 HA3 -0.66 -0.02 0.41 -0.51 4.01 3.23 1amoA1 LEU 205 H -0.07 0.20 0.05 -0.55 8.37 8.00 1amoA1 LEU 205 HA -0.38 0.09 0.88 -0.75 4.35 4.19 1amoA1 LEU 205 HB2 0.02 0.01 0.15 -0.04 1.64 1.77 1amoA1 LEU 205 HB3 -0.13 -0.04 0.04 -0.04 1.64 1.47 1amoA1 LEU 205 HG -0.09 0.11 -0.39 -0.04 1.64 1.23 1amoA1 LEU 205 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 1amoA1 LEU 205 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.57 1amoA1 GLY 206 H -0.80 0.49 0.05 -0.55 8.43 7.62 1amoA1 GLY 206 HA2 0.05 0.02 0.48 -0.51 4.01 4.04 1amoA1 GLY 206 HA3 -0.17 0.04 0.36 -0.51 4.01 3.72 1amoA1 ASP 207 H 0.16 0.19 0.13 -0.55 8.40 8.32 1amoA1 ASP 207 HA 0.30 0.14 0.87 -0.75 4.63 5.19 1amoA1 ASP 207 HB2 0.34 0.24 -0.11 -0.04 2.71 3.14 1amoA1 ASP 207 HB3 0.15 0.02 0.14 -0.04 2.70 2.96 1amoA1 ASP 208 H 0.16 0.81 0.34 -0.55 8.40 9.16 1amoA1 ASP 208 HA 0.12 -0.06 0.40 -0.75 4.63 4.33 1amoA1 ASP 208 HB2 0.08 0.13 0.20 -0.04 2.71 3.07 1amoA1 ASP 208 HB3 0.10 -0.05 0.08 -0.04 2.70 2.79 1amoA1 ASP 209 H 0.11 -0.11 -0.17 -0.55 8.40 7.68 1amoA1 ASP 209 HA 0.05 0.12 0.51 -0.75 4.63 4.55 1amoA1 ASP 209 HB2 0.03 -0.24 0.14 -0.04 2.71 2.60 1amoA1 ASP 209 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 1amoA1 GLY 210 H 0.07 -0.03 -0.26 -0.55 8.43 7.67 1amoA1 GLY 210 HA2 0.04 0.19 0.66 -0.51 4.01 4.39 1amoA1 GLY 210 HA3 0.06 -0.03 0.34 -0.51 4.01 3.87 1amoA1 ASN 211 H 0.11 0.13 0.05 -0.55 8.53 8.28 1amoA1 ASN 211 HA 0.12 0.19 0.66 -0.75 4.76 4.98 1amoA1 ASN 211 HB2 0.10 0.18 -0.14 -0.04 2.88 2.98 1amoA1 ASN 211 HB3 0.14 -0.04 0.18 -0.04 2.79 3.02 1amoA1 ASN 211 HD21 0.11 0.05 0.05 -0.04 7.03 7.20 1amoA1 ASN 211 HD22 0.08 0.20 0.15 -0.04 7.74 8.12 1amoA1 LEU 212 H 0.17 0.28 0.03 -0.55 8.37 8.30 1amoA1 LEU 212 HA 0.24 -0.08 0.34 -0.75 4.35 4.10 1amoA1 LEU 212 HB2 0.19 0.00 -0.07 -0.04 1.64 1.72 1amoA1 LEU 212 HB3 0.27 0.08 0.03 -0.04 1.64 1.98 1amoA1 LEU 212 HG 0.63 0.06 -0.13 -0.04 1.64 2.17 1amoA1 LEU 212 HD13 0.22 -0.02 -0.06 -0.04 0.93 1.04 1amoA1 LEU 212 HD23 0.18 0.01 -0.05 -0.04 0.89 0.99 1amoA1 GLU 213 H 0.25 0.13 -0.27 -0.55 8.60 8.16 1amoA1 GLU 213 HA 0.24 0.08 0.40 -0.75 4.29 4.25 1amoA1 GLU 213 HB2 0.30 0.04 0.09 -0.04 2.09 2.48 1amoA1 GLU 213 HB3 0.33 0.01 0.07 -0.04 1.99 2.37 1amoA1 GLU 213 HG2 0.34 0.09 0.02 -0.04 2.34 2.74 1amoA1 GLU 213 HG3 0.20 0.09 -0.23 -0.04 2.34 2.35 1amoA1 GLU 214 H 0.22 0.18 -0.14 -0.55 8.60 8.32 1amoA1 GLU 214 HA 0.16 0.14 0.48 -0.75 4.29 4.31 1amoA1 GLU 214 HB2 0.17 0.02 0.12 -0.04 2.09 2.36 1amoA1 GLU 214 HB3 0.15 0.06 0.06 -0.04 1.99 2.22 1amoA1 GLU 214 HG2 0.29 -0.11 0.03 -0.04 2.34 2.51 1amoA1 GLU 214 HG3 0.20 0.03 0.03 -0.04 2.34 2.55 1amoA1 ASP 215 H 0.22 0.27 -0.21 -0.55 8.40 8.13 1amoA1 ASP 215 HA 0.20 0.13 0.53 -0.75 4.63 4.73 1amoA1 ASP 215 HB2 0.29 0.04 0.22 -0.04 2.71 3.22 1amoA1 ASP 215 HB3 0.26 -0.00 0.04 -0.04 2.70 2.96 1amoA1 PHE 216 H 0.28 0.45 -0.11 -0.55 8.34 8.41 1amoA1 PHE 216 HA -0.36 -0.00 0.41 -0.75 4.62 3.91 1amoA1 PHE 216 HB2 -0.68 -0.04 0.10 -0.04 3.15 2.48 1amoA1 PHE 216 HB3 -0.42 0.14 0.19 -0.04 3.06 2.94 1amoA1 PHE 216 HD2 -1.21 -0.01 -0.07 -0.04 7.28 5.95 1amoA1 PHE 216 HE2 -0.24 0.04 -0.09 -0.04 7.38 7.05 1amoA1 PHE 216 HZ -0.04 0.10 -0.07 -0.04 7.32 7.27 1amoA1 ILE 217 H 0.10 0.58 0.05 -0.55 8.25 8.43 1amoA1 ILE 217 HA -0.16 0.04 0.35 -0.75 4.18 3.66 1amoA1 ILE 217 HB 0.06 0.02 0.07 -0.04 1.89 2.00 1amoA1 ILE 217 HG12 0.06 -0.05 0.04 -0.04 1.49 1.50 1amoA1 ILE 217 HG13 0.12 0.33 0.18 -0.04 1.21 1.80 1amoA1 ILE 217 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.79 1amoA1 ILE 217 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.73 1amoA1 THR 218 H 0.06 0.25 -0.58 -0.55 8.28 7.46 1amoA1 THR 218 HA 0.04 0.08 0.48 -0.75 4.39 4.23 1amoA1 THR 218 HB 0.16 0.08 0.19 -0.04 4.32 4.70 1amoA1 THR 218 HG23 0.11 -0.02 -0.06 -0.04 1.22 1.21 1amoA1 TRP 219 H 0.24 0.47 0.07 -0.55 7.97 8.20 1amoA1 TRP 219 HA 0.13 0.05 0.46 -0.75 4.62 4.50 1amoA1 TRP 219 HB2 0.19 -0.00 0.17 -0.04 3.23 3.54 1amoA1 TRP 219 HB3 -0.20 0.02 0.19 -0.04 3.23 3.21 1amoA1 TRP 219 HD1 0.23 -0.01 -0.03 -0.04 7.22 7.37 1amoA1 TRP 219 HE1 0.16 0.70 0.09 -0.04 10.20 11.12 1amoA1 TRP 219 HE3 -0.64 0.04 -0.14 -0.04 7.59 6.80 1amoA1 TRP 219 HZ2 0.06 0.01 -0.18 -0.04 7.44 7.30 1amoA1 TRP 219 HZ3 -0.64 0.01 -0.14 -0.04 7.13 6.32 1amoA1 TRP 219 HH2 -0.66 0.02 -0.25 -0.04 7.19 6.26 1amoA1 ARG 220 H -0.25 0.77 -0.04 -0.55 8.46 8.39 1amoA1 ARG 220 HA -0.53 -0.04 0.34 -0.75 4.34 3.36 1amoA1 ARG 220 HB2 -1.13 -0.05 0.04 -0.04 1.90 0.72 1amoA1 ARG 220 HB3 -0.44 0.12 0.01 -0.04 1.80 1.45 1amoA1 ARG 220 HG2 0.05 0.03 -0.09 -0.04 1.67 1.63 1amoA1 ARG 220 HG3 -0.14 -0.06 -0.01 -0.04 1.67 1.42 1amoA1 ARG 220 HD2 0.17 0.04 -0.13 -0.04 3.22 3.26 1amoA1 ARG 220 HD3 -0.37 -0.09 -0.11 -0.04 3.22 2.61 1amoA1 GLU 221 H -0.14 0.26 -0.62 -0.55 8.60 7.56 1amoA1 GLU 221 HA -0.03 0.05 0.48 -0.75 4.29 4.04 1amoA1 GLU 221 HB2 -0.04 0.29 0.24 -0.04 2.09 2.54 1amoA1 GLU 221 HB3 -0.03 0.10 0.14 -0.04 1.99 2.17 1amoA1 GLU 221 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1amoA1 GLU 221 HG3 -0.00 -0.00 0.09 -0.04 2.34 2.39 1amoA1 GLN 222 H -0.22 0.33 -0.16 -0.55 8.47 7.87 1amoA1 GLN 222 HA -0.16 0.15 0.80 -0.75 4.36 4.39 1amoA1 GLN 222 HB2 0.01 0.04 0.13 -0.04 2.15 2.29 1amoA1 GLN 222 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 1amoA1 GLN 222 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.36 1amoA1 GLN 222 HG3 0.02 0.10 -0.01 -0.04 2.39 2.46 1amoA1 GLN 222 HE21 0.15 -0.07 -0.04 -0.04 6.97 6.97 1amoA1 GLN 222 HE22 0.14 0.10 -0.10 -0.04 7.69 7.80 1amoA1 PHE 223 H -0.77 0.50 0.02 -0.55 8.34 7.55 1amoA1 PHE 223 HA -2.15 0.00 0.39 -0.75 4.62 2.10 1amoA1 PHE 223 HB2 -2.28 -0.00 0.01 -0.04 3.15 0.84 1amoA1 PHE 223 HB3 -1.35 0.04 0.15 -0.04 3.06 1.86 1amoA1 PHE 223 HD2 -1.68 0.01 -0.08 -0.04 7.28 5.50 1amoA1 PHE 223 HE2 -1.25 0.01 -0.15 -0.04 7.38 5.94 1amoA1 PHE 223 HZ -0.40 0.02 -0.18 -0.04 7.32 6.72 1amoA1 TRP 224 H -0.52 0.38 -0.06 -0.55 7.97 7.22 1amoA1 TRP 224 HA -0.85 -0.01 0.36 -0.75 4.62 3.37 1amoA1 TRP 224 HB2 -0.43 0.13 0.06 -0.04 3.23 2.95 1amoA1 TRP 224 HB3 -1.45 0.03 -0.06 -0.04 3.23 1.71 1amoA1 TRP 224 HD1 -0.17 0.11 0.01 -0.04 7.22 7.13 1amoA1 TRP 224 HE1 -0.01 -0.04 -0.01 -0.04 10.20 10.11 1amoA1 TRP 224 HE3 -0.61 -0.03 -0.02 -0.04 7.59 6.88 1amoA1 TRP 224 HZ2 0.11 0.40 0.05 -0.04 7.44 7.96 1amoA1 TRP 224 HZ3 -0.13 0.02 -0.11 -0.04 7.13 6.87 1amoA1 TRP 224 HH2 0.11 -0.04 -0.13 -0.04 7.19 7.08 1amoA1 PRO 225 HA 0.07 0.05 0.48 -0.51 4.44 4.53 1amoA1 PRO 225 HB2 -0.09 0.09 0.04 -0.04 2.28 2.27 1amoA1 PRO 225 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 1amoA1 PRO 225 HG2 -0.01 0.19 0.13 -0.04 2.03 2.30 1amoA1 PRO 225 HG3 0.11 -0.00 0.04 -0.04 2.03 2.13 1amoA1 PRO 225 HD2 -0.23 0.04 -0.62 -0.04 3.68 2.82 1amoA1 PRO 225 HD3 0.04 0.08 -0.06 -0.04 3.65 3.67 1amoA1 ALA 226 H -0.39 0.44 -0.36 -0.55 8.40 7.54 1amoA1 ALA 226 HA -0.11 0.01 0.50 -0.75 4.34 3.98 1amoA1 ALA 226 HB3 -0.32 0.06 0.14 -0.04 1.41 1.25 1amoA1 VAL 227 H -0.51 0.46 -0.04 -0.55 8.24 7.59 1amoA1 VAL 227 HA -0.23 0.03 0.42 -0.75 4.13 3.59 1amoA1 VAL 227 HB -0.17 0.11 0.10 -0.04 2.12 2.13 1amoA1 VAL 227 HG13 0.31 -0.01 -0.11 -0.04 0.97 1.12 1amoA1 VAL 227 HG23 -1.24 0.04 -0.09 -0.04 0.95 -0.38 1amoA1 CYS 228 H -0.02 0.43 -0.32 -0.55 8.50 8.03 1amoA1 CYS 228 HA 0.14 0.01 0.37 -0.75 4.58 4.35 1amoA1 CYS 228 HB2 0.09 0.14 0.12 -0.04 2.97 3.28 1amoA1 CYS 228 HB3 0.11 -0.12 0.00 -0.04 2.97 2.92 1amoA1 GLU 229 H -0.00 0.37 -0.18 -0.55 8.60 8.25 1amoA1 GLU 229 HA 0.01 0.06 0.49 -0.75 4.29 4.10 1amoA1 GLU 229 HB2 -0.00 0.09 0.22 -0.04 2.09 2.35 1amoA1 GLU 229 HB3 0.01 -0.03 0.01 -0.04 1.99 1.93 1amoA1 GLU 229 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1amoA1 GLU 229 HG3 -0.00 0.16 0.09 -0.04 2.34 2.55 1amoA1 PHE 230 H 0.05 0.45 -0.04 -0.55 8.34 8.25 1amoA1 PHE 230 HA -0.13 0.02 0.40 -0.75 4.62 4.15 1amoA1 PHE 230 HB2 -0.25 0.04 0.15 -0.04 3.15 3.05 1amoA1 PHE 230 HB3 -0.56 0.03 0.10 -0.04 3.06 2.59 1amoA1 PHE 230 HD2 -0.77 0.01 -0.09 -0.04 7.28 6.38 1amoA1 PHE 230 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.22 1amoA1 PHE 230 HZ -0.04 -0.02 -0.01 -0.04 7.32 7.21 1amoA1 PHE 231 H 0.08 0.35 -0.27 -0.55 8.34 7.95 1amoA1 PHE 231 HA 0.03 0.14 0.73 -0.75 4.62 4.77 1amoA1 PHE 231 HB2 0.08 0.16 0.05 -0.04 3.15 3.40 1amoA1 PHE 231 HB3 0.06 -0.07 0.05 -0.04 3.06 3.07 1amoA1 PHE 231 HD2 0.11 0.03 0.01 -0.04 7.28 7.40 1amoA1 PHE 231 HE2 0.16 -0.06 -0.08 -0.04 7.38 7.36 1amoA1 PHE 231 HZ 0.11 0.13 -0.16 -0.04 7.32 7.36 1amoA1 GLY 232 H 0.11 0.37 -0.24 -0.55 8.43 8.12 1amoA1 GLY 232 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 1amoA1 GLY 232 HA3 0.02 -0.02 0.01 -0.51 4.01 3.52 1amoA1 VAL 233 H 0.11 0.26 -0.41 -0.55 8.24 7.66 1amoA1 VAL 233 HA 0.03 0.01 0.30 -0.75 4.13 3.72 1amoA1 VAL 233 HB 0.05 0.07 0.05 -0.04 2.12 2.24 1amoA1 VAL 233 HG13 0.12 -0.05 -0.04 -0.04 0.97 0.95 1amoA1 VAL 233 HG23 0.01 -0.03 -0.23 -0.04 0.95 0.67 1amoA1 GLU 234 H 0.07 0.01 -0.28 -0.55 8.60 7.85 1amoA1 GLU 234 HA 0.03 -0.09 0.23 -0.75 4.29 3.70 1amoA1 GLU 234 HB2 0.01 0.29 -0.10 -0.04 2.09 2.25 1amoA1 GLU 234 HB3 0.00 0.18 -0.05 -0.04 1.99 2.08 1amoA1 GLU 234 HG2 -0.01 -0.05 -0.05 -0.04 2.34 2.19 1amoA1 GLU 234 HG3 -0.00 -0.07 -0.06 -0.04 2.34 2.17 1amoA1 ALA 235 H -0.00 0.08 -0.07 -0.55 8.40 7.86 1amoA1 ALA 235 HA -0.05 0.52 1.56 -0.75 4.34 5.62 1amoA1 ALA 235 HB3 -0.05 0.02 -0.34 -0.04 1.41 1.01 1amoA1 ARG 243 HA 0.06 -0.05 0.08 -0.75 4.34 3.68 1amoA1 ARG 243 HB2 -0.02 0.03 0.05 -0.04 1.90 1.93 1amoA1 ARG 243 HB3 0.01 -0.21 0.22 -0.04 1.80 1.78 1amoA1 ARG 243 HG2 -0.07 0.02 0.06 -0.04 1.67 1.63 1amoA1 ARG 243 HG3 -0.07 0.00 0.06 -0.04 1.67 1.62 1amoA1 ARG 243 HD2 -0.32 0.02 0.03 -0.04 3.22 2.90 1amoA1 ARG 243 HD3 -0.50 -0.02 0.02 -0.04 3.22 2.68 1amoA1 GLN 244 H 0.05 -0.12 0.17 -0.55 8.47 8.03 1amoA1 GLN 244 HA -0.16 0.16 0.28 -0.75 4.36 3.89 1amoA1 GLN 244 HB2 -0.04 0.12 -0.13 -0.04 2.15 2.06 1amoA1 GLN 244 HB3 -0.04 -0.02 -0.08 -0.04 2.02 1.83 1amoA1 GLN 244 HG2 -0.59 -0.05 0.08 -0.04 2.40 1.81 1amoA1 GLN 244 HG3 -0.23 0.04 0.09 -0.04 2.39 2.25 1amoA1 GLN 244 HE21 -0.06 -0.03 -0.05 -0.04 6.97 6.78 1amoA1 GLN 244 HE22 -0.15 0.07 -0.01 -0.04 7.69 7.56 1amoA1 TYR 245 H 0.06 0.03 0.21 -0.55 8.29 8.03 1amoA1 TYR 245 HA -0.01 0.23 0.65 -0.75 4.56 4.67 1amoA1 TYR 245 HB2 0.02 -0.06 -0.14 -0.04 3.06 2.84 1amoA1 TYR 245 HB3 -0.01 -0.03 -0.23 -0.04 2.98 2.68 1amoA1 TYR 245 HD2 -0.00 -0.06 -0.41 -0.04 7.15 6.64 1amoA1 TYR 245 HE2 -0.03 0.01 -0.24 -0.04 6.85 6.54 1amoA1 GLU 246 H 0.13 0.61 0.23 -0.55 8.60 9.02 1amoA1 GLU 246 HA 0.05 0.15 0.96 -0.75 4.29 4.69 1amoA1 GLU 246 HB2 0.02 0.03 -0.02 -0.04 2.09 2.09 1amoA1 GLU 246 HB3 0.04 0.01 0.10 -0.04 1.99 2.11 1amoA1 GLU 246 HG2 0.03 0.04 -0.27 -0.04 2.34 2.10 1amoA1 GLU 246 HG3 0.02 -0.02 0.06 -0.04 2.34 2.37 1amoA1 LEU 247 H 0.04 0.16 0.18 -0.55 8.37 8.20 1amoA1 LEU 247 HA 0.02 0.34 0.95 -0.75 4.35 4.90 1amoA1 LEU 247 HB2 0.07 -0.01 0.00 -0.04 1.64 1.67 1amoA1 LEU 247 HB3 0.04 0.00 0.16 -0.04 1.64 1.80 1amoA1 LEU 247 HG 0.01 -0.06 -0.34 -0.04 1.64 1.21 1amoA1 LEU 247 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 1amoA1 LEU 247 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 1amoA1 VAL 248 H -0.08 0.57 0.28 -0.55 8.24 8.46 1amoA1 VAL 248 HA -0.05 0.18 0.99 -0.75 4.13 4.50 1amoA1 VAL 248 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 1amoA1 VAL 248 HG13 0.10 0.01 -0.11 -0.04 0.97 0.94 1amoA1 VAL 248 HG23 0.05 0.03 -0.24 -0.04 0.95 0.75 1amoA1 VAL 249 H -0.09 0.16 0.04 -0.55 8.24 7.80 1amoA1 VAL 249 HA -0.25 0.08 0.57 -0.75 4.13 3.77 1amoA1 VAL 249 HB -0.04 -0.02 0.12 -0.04 2.12 2.15 1amoA1 VAL 249 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.77 1amoA1 VAL 249 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.90 1amoA1 HIS 250 H -0.18 0.58 0.14 -0.55 8.41 8.41 1amoA1 HIS 250 HA -0.00 0.15 0.89 -0.75 4.63 4.91 1amoA1 HIS 250 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.15 1amoA1 HIS 250 HB3 -0.01 0.04 -0.12 -0.04 3.20 3.07 1amoA1 HIS 250 HD2 -0.03 -0.07 -0.20 -0.04 6.97 6.62 1amoA1 HIS 250 HE1 0.00 -0.06 -0.08 -0.04 7.75 7.57 1amoA1 GLU 251 H 0.05 0.21 -0.13 -0.55 8.60 8.18 1amoA1 GLU 251 HA 0.03 0.04 0.37 -0.75 4.29 3.97 1amoA1 GLU 251 HB2 0.02 0.01 0.00 -0.04 2.09 2.08 1amoA1 GLU 251 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 1amoA1 GLU 251 HG2 0.03 0.06 0.05 -0.04 2.34 2.44 1amoA1 GLU 251 HG3 0.05 -0.08 0.14 -0.04 2.34 2.40 1amoA1 ASP 252 H 0.04 0.10 -0.10 -0.55 8.40 7.89 1amoA1 ASP 252 HA 0.02 0.10 0.66 -0.75 4.63 4.65 1amoA1 ASP 252 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 1amoA1 ASP 252 HB3 0.02 0.01 0.15 -0.04 2.70 2.83 1amoA1 MET 253 H 0.01 0.27 0.07 -0.55 8.47 8.28 1amoA1 MET 253 HA -0.01 -0.02 0.29 -0.75 4.52 4.02 1amoA1 MET 253 HB2 -0.00 0.14 -0.13 -0.04 2.15 2.12 1amoA1 MET 253 HB3 0.03 0.04 -0.16 -0.04 2.03 1.89 1amoA1 MET 253 HG2 -0.03 0.14 -0.26 -0.04 2.63 2.43 1amoA1 MET 253 HG3 -0.06 -0.07 0.05 -0.04 2.56 2.43 1amoA1 MET 253 HE3 -0.02 0.03 -0.20 -0.04 2.10 1.88 1amoA1 ASP 254 H -0.02 0.14 0.07 -0.55 8.40 8.04 1amoA1 ASP 254 HA -0.01 0.04 0.46 -0.75 4.63 4.37 1amoA1 ASP 254 HB2 -0.02 -0.09 0.02 -0.04 2.71 2.58 1amoA1 ASP 254 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 1amoA1 VAL 255 H -0.01 0.15 0.21 -0.55 8.24 8.04 1amoA1 VAL 255 HA -0.01 0.16 0.43 -0.75 4.13 3.95 1amoA1 VAL 255 HB -0.01 0.04 0.09 -0.04 2.12 2.19 1amoA1 VAL 255 HG13 -0.00 0.02 0.09 -0.04 0.97 1.04 1amoA1 VAL 255 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 1amoA1 ALA 256 H -0.03 0.06 -0.27 -0.55 8.40 7.62 1amoA1 ALA 256 HA -0.05 0.16 0.51 -0.75 4.34 4.21 1amoA1 ALA 256 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 1amoA1 LYS 257 H -0.04 0.23 -0.79 -0.55 8.42 7.27 1amoA1 LYS 257 HA -0.07 0.14 0.70 -0.75 4.32 4.34 1amoA1 LYS 257 HB2 -0.04 -0.14 -0.11 -0.04 1.87 1.54 1amoA1 LYS 257 HB3 -0.04 0.13 -0.03 -0.04 1.79 1.81 1amoA1 LYS 257 HG2 -0.04 0.03 0.11 -0.04 1.46 1.52 1amoA1 LYS 257 HG3 -0.04 0.01 0.08 -0.04 1.46 1.46 1amoA1 LYS 257 HD2 -0.04 -0.06 -0.01 -0.04 1.69 1.53 1amoA1 LYS 257 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 1amoA1 LYS 257 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 1amoA1 LYS 257 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1amoA1 VAL 258 H -0.05 0.33 -0.18 -0.55 8.24 7.79 1amoA1 VAL 258 HA 0.05 0.29 0.81 -0.75 4.13 4.54 1amoA1 VAL 258 HB -0.00 0.08 0.13 -0.04 2.12 2.28 1amoA1 VAL 258 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 1amoA1 VAL 258 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.75 1amoA1 TYR 259 H 0.27 0.73 0.22 -0.55 8.29 8.97 1amoA1 TYR 259 HA -0.04 -0.05 0.59 -0.75 4.56 4.30 1amoA1 TYR 259 HB2 0.04 0.20 -0.04 -0.04 3.06 3.22 1amoA1 TYR 259 HB3 0.10 -0.16 -0.08 -0.04 2.98 2.80 1amoA1 TYR 259 HD2 -0.04 -0.01 -0.22 -0.04 7.15 6.84 1amoA1 TYR 259 HE2 -0.07 0.23 -0.23 -0.04 6.85 6.74 1amoA1 THR 260 H -0.05 0.08 0.07 -0.55 8.28 7.83 1amoA1 THR 260 HA -0.07 0.16 0.85 -0.75 4.39 4.58 1amoA1 THR 260 HB -0.11 0.03 0.15 -0.04 4.32 4.36 1amoA1 THR 260 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 1amoA1 GLY 261 H 0.05 -0.04 -0.17 -0.55 8.43 7.72 1amoA1 GLY 261 HA2 -0.65 0.12 0.14 -0.51 4.01 3.11 1amoA1 GLY 261 HA3 -0.84 0.16 0.19 -0.51 4.01 3.00 1amoA1 GLU 262 H -0.02 -0.11 0.04 -0.55 8.60 7.96 1amoA1 GLU 262 HA -1.75 0.23 0.69 -0.75 4.29 2.71 1amoA1 GLU 262 HB2 -0.49 -0.01 0.10 -0.04 2.09 1.65 1amoA1 GLU 262 HB3 -0.76 -0.08 0.02 -0.04 1.99 1.13 1amoA1 GLU 262 HG2 0.10 0.12 -0.19 -0.04 2.34 2.32 1amoA1 GLU 262 HG3 -0.14 0.32 -0.06 -0.04 2.34 2.42 1amoA1 MET 263 H -0.19 -0.01 0.16 -0.55 8.47 7.88 1amoA1 MET 263 HA -0.07 0.30 1.25 -0.75 4.52 5.24 1amoA1 MET 263 HB2 -0.21 -0.06 -0.02 -0.04 2.15 1.82 1amoA1 MET 263 HB3 -0.11 0.05 0.05 -0.04 2.03 1.97 1amoA1 MET 263 HG2 -0.51 -0.03 0.01 -0.04 2.63 2.07 1amoA1 MET 263 HG3 -0.15 -0.04 0.09 -0.04 2.56 2.42 1amoA1 MET 263 HE3 -0.33 0.01 -0.13 -0.04 2.10 1.61 1amoA1 GLY 264 H -0.03 -0.19 0.21 -0.55 8.43 7.87 1amoA1 GLY 264 HA2 0.00 0.10 0.57 -0.51 4.01 4.17 1amoA1 GLY 264 HA3 0.02 0.02 0.46 -0.51 4.01 4.00 1amoA1 ARG 265 H 0.03 0.11 0.12 -0.55 8.46 8.16 1amoA1 ARG 265 HA 0.14 0.17 0.60 -0.75 4.34 4.48 1amoA1 ARG 265 HB2 -0.01 0.02 0.10 -0.04 1.90 1.96 1amoA1 ARG 265 HB3 0.02 0.02 0.09 -0.04 1.80 1.88 1amoA1 ARG 265 HG2 0.01 -0.06 0.08 -0.04 1.67 1.66 1amoA1 ARG 265 HG3 -0.01 0.04 -0.16 -0.04 1.67 1.50 1amoA1 ARG 265 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1amoA1 ARG 265 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 1amoA1 LEU 266 H -0.12 0.14 0.08 -0.55 8.37 7.92 1amoA1 LEU 266 HA -0.73 -0.04 0.34 -0.75 4.35 3.17 1amoA1 LEU 266 HB2 -0.23 0.00 0.10 -0.04 1.64 1.47 1amoA1 LEU 266 HB3 -0.25 0.07 -0.13 -0.04 1.64 1.29 1amoA1 LEU 266 HG -1.09 0.03 -0.11 -0.04 1.64 0.43 1amoA1 LEU 266 HD13 -0.16 0.09 -0.14 -0.04 0.93 0.68 1amoA1 LEU 266 HD23 -0.59 -0.04 -0.38 -0.04 0.89 -0.16 1amoA1 LYS 267 H -0.26 0.10 0.13 -0.55 8.42 7.82 1amoA1 LYS 267 HA -0.09 -0.03 0.34 -0.75 4.32 3.78 1amoA1 LYS 267 HB2 -0.09 0.18 -0.29 -0.04 1.87 1.63 1amoA1 LYS 267 HB3 -0.04 -0.06 0.25 -0.04 1.79 1.89 1amoA1 LYS 267 HG2 -0.06 0.03 0.00 -0.04 1.46 1.40 1amoA1 LYS 267 HG3 -0.06 -0.03 0.05 -0.04 1.46 1.38 1amoA1 LYS 267 HD2 -0.16 -0.09 -0.18 -0.04 1.69 1.22 1amoA1 LYS 267 HD3 -0.09 0.11 -0.01 -0.04 1.68 1.65 1amoA1 LYS 267 HE2 -0.14 -0.14 0.07 -0.04 2.99 2.75 1amoA1 LYS 267 HE3 -0.16 0.19 -0.04 -0.04 2.99 2.94 1amoA1 SER 268 H -0.09 0.17 -0.16 -0.55 8.46 7.82 1amoA1 SER 268 HA 0.03 0.28 0.56 -0.75 4.49 4.61 1amoA1 SER 268 HB2 0.08 0.04 0.05 -0.04 3.95 4.07 1amoA1 SER 268 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 1amoA1 TYR 269 H 0.06 -0.02 -0.09 -0.55 8.29 7.69 1amoA1 TYR 269 HA -0.00 0.21 0.44 -0.75 4.56 4.46 1amoA1 TYR 269 HB2 -0.04 -0.13 -0.04 -0.04 3.06 2.82 1amoA1 TYR 269 HB3 -0.03 0.06 -0.06 -0.04 2.98 2.91 1amoA1 TYR 269 HD2 -0.02 0.02 -0.14 -0.04 7.15 6.97 1amoA1 TYR 269 HE2 0.01 0.09 0.02 -0.04 6.85 6.93 1amoA1 GLU 270 H 0.07 -0.08 -0.73 -0.55 8.60 7.31 1amoA1 GLU 270 HA 0.02 0.19 0.75 -0.75 4.29 4.50 1amoA1 GLU 270 HB2 0.00 -0.01 0.05 -0.04 2.09 2.10 1amoA1 GLU 270 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 1amoA1 GLU 270 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.25 1amoA1 GLU 270 HG3 0.01 0.07 -0.07 -0.04 2.34 2.31 1amoA1 ASN 271 H 0.02 0.53 -0.02 -0.55 8.53 8.52 1amoA1 ASN 271 HA 0.03 0.10 0.62 -0.75 4.76 4.76 1amoA1 ASN 271 HB2 0.01 0.14 0.26 -0.04 2.88 3.25 1amoA1 ASN 271 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 1amoA1 ASN 271 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.88 1amoA1 ASN 271 HD22 0.01 0.08 -0.06 -0.04 7.74 7.72 1amoA1 GLN 272 H 0.06 0.33 -0.43 -0.55 8.47 7.89 1amoA1 GLN 272 HA 0.22 0.13 0.37 -0.75 4.36 4.32 1amoA1 GLN 272 HB2 0.07 -0.03 0.07 -0.04 2.15 2.23 1amoA1 GLN 272 HB3 0.30 -0.04 -0.09 -0.04 2.02 2.15 1amoA1 GLN 272 HG2 0.07 0.09 -0.26 -0.04 2.40 2.27 1amoA1 GLN 272 HG3 -0.09 0.05 -0.10 -0.04 2.39 2.21 1amoA1 GLN 272 HE21 -0.21 -0.01 0.12 -0.04 6.97 6.83 1amoA1 GLN 272 HE22 0.18 0.16 -0.02 -0.04 7.69 7.96 1amoA1 LYS 273 H 0.05 0.21 0.17 -0.55 8.42 8.30 1amoA1 LYS 273 HA 0.03 0.18 0.97 -0.75 4.32 4.75 1amoA1 LYS 273 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.85 1amoA1 LYS 273 HB3 -0.06 0.06 0.01 -0.04 1.79 1.76 1amoA1 LYS 273 HG2 0.02 0.01 -0.12 -0.04 1.46 1.32 1amoA1 LYS 273 HG3 0.02 0.15 -0.34 -0.04 1.46 1.25 1amoA1 LYS 273 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1amoA1 LYS 273 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 1amoA1 LYS 273 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1amoA1 LYS 273 HE3 -0.01 -0.07 -0.00 -0.04 2.99 2.86 1amoA1 PRO 274 HA -1.01 -0.03 0.31 -0.51 4.44 3.20 1amoA1 PRO 274 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1amoA1 PRO 274 HB3 0.17 0.10 0.05 -0.04 2.02 2.31 1amoA1 PRO 274 HG2 -0.01 0.01 0.04 -0.04 2.03 2.02 1amoA1 PRO 274 HG3 0.09 0.02 0.01 -0.04 2.03 2.12 1amoA1 PRO 274 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1amoA1 PRO 274 HD3 0.22 0.16 0.07 -0.04 3.65 4.06 1amoA1 PRO 275 HA -0.08 0.06 0.42 -0.51 4.44 4.34 1amoA1 PRO 275 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 1amoA1 PRO 275 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1amoA1 PRO 275 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.04 1amoA1 PRO 275 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 1amoA1 PRO 275 HD2 -0.08 0.03 0.30 -0.04 3.68 3.88 1amoA1 PRO 275 HD3 -0.07 0.18 0.35 -0.04 3.65 4.07 1amoA1 PHE 276 H 0.26 0.12 0.20 -0.55 8.34 8.37 1amoA1 PHE 276 HA 0.12 0.35 1.00 -0.75 4.62 5.34 1amoA1 PHE 276 HB2 0.20 -0.12 0.18 -0.04 3.15 3.38 1amoA1 PHE 276 HB3 0.24 0.03 0.22 -0.04 3.06 3.51 1amoA1 PHE 276 HD2 0.18 0.16 -0.12 -0.04 7.28 7.47 1amoA1 PHE 276 HE2 0.18 0.03 -0.08 -0.04 7.38 7.47 1amoA1 PHE 276 HZ 0.16 0.07 -0.39 -0.04 7.32 7.12 1amoA1 ASP 277 H 0.20 0.43 -0.01 -0.55 8.40 8.47 1amoA1 ASP 277 HA 0.10 0.08 0.47 -0.75 4.63 4.52 1amoA1 ASP 277 HB2 -0.05 -0.18 0.19 -0.04 2.71 2.63 1amoA1 ASP 277 HB3 0.05 0.24 -0.12 -0.04 2.70 2.83 1amoA1 ALA 278 H -0.44 0.17 0.10 -0.55 8.40 7.68 1amoA1 ALA 278 HA -1.30 0.07 0.24 -0.75 4.34 2.59 1amoA1 ALA 278 HB3 -0.35 0.00 0.07 -0.04 1.41 1.09 1amoA1 LYS 279 H -0.08 -0.03 -0.35 -0.55 8.42 7.41 1amoA1 LYS 279 HA -0.01 0.19 0.59 -0.75 4.32 4.34 1amoA1 LYS 279 HB2 -0.01 0.03 -0.04 -0.04 1.87 1.80 1amoA1 LYS 279 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 1amoA1 LYS 279 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 1amoA1 LYS 279 HG3 -0.02 0.01 -0.11 -0.04 1.46 1.30 1amoA1 LYS 279 HD2 -0.07 -0.23 0.00 -0.04 1.69 1.36 1amoA1 LYS 279 HD3 -0.02 0.09 -0.02 -0.04 1.68 1.68 1amoA1 LYS 279 HE2 -0.01 0.07 -0.02 -0.04 2.99 3.00 1amoA1 LYS 279 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1amoA1 ASN 280 H 0.04 -0.09 -0.30 -0.55 8.53 7.63 1amoA1 ASN 280 HA 0.15 0.14 0.83 -0.75 4.76 5.13 1amoA1 ASN 280 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.79 1amoA1 ASN 280 HB3 0.05 -0.05 0.25 -0.04 2.79 3.00 1amoA1 ASN 280 HD21 -0.29 0.07 0.03 -0.04 7.03 6.80 1amoA1 ASN 280 HD22 -0.27 0.29 0.14 -0.04 7.74 7.86 1amoA1 PRO 281 HA 0.39 -0.03 0.42 -0.51 4.44 4.71 1amoA1 PRO 281 HB2 0.42 0.02 -0.21 -0.04 2.28 2.47 1amoA1 PRO 281 HB3 0.62 -0.05 -0.21 -0.04 2.02 2.34 1amoA1 PRO 281 HG2 0.60 -0.01 -0.01 -0.04 2.03 2.57 1amoA1 PRO 281 HG3 0.41 0.06 -0.07 -0.04 2.03 2.39 1amoA1 PRO 281 HD2 0.23 0.02 -0.08 -0.04 3.68 3.80 1amoA1 PRO 281 HD3 0.23 0.21 -0.39 -0.04 3.65 3.65 1amoA1 PHE 282 H 0.32 0.26 0.31 -0.55 8.34 8.68 1amoA1 PHE 282 HA -0.65 0.11 0.50 -0.75 4.62 3.83 1amoA1 PHE 282 HB2 -0.63 -0.02 0.14 -0.04 3.15 2.60 1amoA1 PHE 282 HB3 -0.19 -0.01 0.06 -0.04 3.06 2.88 1amoA1 PHE 282 HD2 -1.33 -0.00 -0.26 -0.04 7.28 5.64 1amoA1 PHE 282 HE2 -0.15 0.12 -0.12 -0.04 7.38 7.19 1amoA1 PHE 282 HZ -0.10 -0.08 -0.12 -0.04 7.32 6.98 1amoA1 LEU 283 H -1.35 0.18 0.06 -0.55 8.37 6.71 1amoA1 LEU 283 HA -0.17 0.22 0.76 -0.75 4.35 4.40 1amoA1 LEU 283 HB2 -0.46 0.02 0.14 -0.04 1.64 1.30 1amoA1 LEU 283 HB3 -0.28 -0.03 0.01 -0.04 1.64 1.30 1amoA1 LEU 283 HG -0.36 -0.01 -0.18 -0.04 1.64 1.05 1amoA1 LEU 283 HD13 -0.62 0.01 -0.33 -0.04 0.93 -0.05 1amoA1 LEU 283 HD23 -0.33 0.04 -0.01 -0.04 0.89 0.55 1amoA1 ALA 284 H 0.09 0.57 0.13 -0.55 8.40 8.64 1amoA1 ALA 284 HA 0.27 0.16 0.81 -0.75 4.34 4.83 1amoA1 ALA 284 HB3 0.08 -0.03 -0.03 -0.04 1.41 1.40 1amoA1 ALA 285 H 0.04 0.15 0.26 -0.55 8.40 8.30 1amoA1 ALA 285 HA -0.06 0.30 0.81 -0.75 4.34 4.63 1amoA1 ALA 285 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1amoA1 VAL 286 H -0.10 0.70 0.22 -0.55 8.24 8.50 1amoA1 VAL 286 HA -0.11 -0.04 0.54 -0.75 4.13 3.76 1amoA1 VAL 286 HB -0.13 0.11 -0.09 -0.04 2.12 1.97 1amoA1 VAL 286 HG13 -0.14 0.01 -0.31 -0.04 0.97 0.49 1amoA1 VAL 286 HG23 -0.22 0.02 -0.14 -0.04 0.95 0.57 1amoA1 THR 287 H -0.08 0.52 0.48 -0.55 8.28 8.64 1amoA1 THR 287 HA -0.04 0.07 0.62 -0.75 4.39 4.29 1amoA1 THR 287 HB -0.07 0.05 0.17 -0.04 4.32 4.44 1amoA1 THR 287 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 1amoA1 ALA 288 H -0.12 0.25 0.25 -0.55 8.40 8.23 1amoA1 ALA 288 HA -0.06 0.21 0.82 -0.75 4.34 4.55 1amoA1 ALA 288 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.25 1amoA1 ASN 289 H -0.05 0.24 0.03 -0.55 8.53 8.20 1amoA1 ASN 289 HA -0.09 0.15 0.75 -0.75 4.76 4.82 1amoA1 ASN 289 HB2 -0.11 0.07 -0.13 -0.04 2.88 2.67 1amoA1 ASN 289 HB3 -0.07 0.01 0.15 -0.04 2.79 2.84 1amoA1 ASN 289 HD21 -0.09 0.07 -0.06 -0.04 7.03 6.90 1amoA1 ASN 289 HD22 -0.12 0.47 -0.10 -0.04 7.74 7.95 1amoA1 ARG 290 H 0.02 0.62 0.26 -0.55 8.46 8.81 1amoA1 ARG 290 HA 0.00 0.25 1.01 -0.75 4.34 4.85 1amoA1 ARG 290 HB2 -0.01 0.05 0.05 -0.04 1.90 1.95 1amoA1 ARG 290 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 1amoA1 ARG 290 HG2 0.15 0.05 0.00 -0.04 1.67 1.83 1amoA1 ARG 290 HG3 0.05 -0.10 -0.12 -0.04 1.67 1.46 1amoA1 ARG 290 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.06 1amoA1 ARG 290 HD3 0.01 0.04 -0.05 -0.04 3.22 3.17 1amoA1 LYS 291 H -0.03 0.22 0.15 -0.55 8.42 8.21 1amoA1 LYS 291 HA -0.20 0.08 0.77 -0.75 4.32 4.22 1amoA1 LYS 291 HB2 -0.07 0.03 0.12 -0.04 1.87 1.91 1amoA1 LYS 291 HB3 -0.07 0.04 0.22 -0.04 1.79 1.93 1amoA1 LYS 291 HG2 -0.20 0.08 -0.06 -0.04 1.46 1.24 1amoA1 LYS 291 HG3 -0.66 -0.11 0.08 -0.04 1.46 0.72 1amoA1 LYS 291 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 1amoA1 LYS 291 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 1amoA1 LYS 291 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.99 1amoA1 LYS 291 HE3 -0.07 0.09 -0.17 -0.04 2.99 2.80 1amoA1 LEU 292 H -0.14 0.35 0.29 -0.55 8.37 8.32 1amoA1 LEU 292 HA -0.14 0.09 0.52 -0.75 4.35 4.06 1amoA1 LEU 292 HB2 -0.17 -0.04 -0.09 -0.04 1.64 1.30 1amoA1 LEU 292 HB3 -0.29 -0.18 -0.04 -0.04 1.64 1.09 1amoA1 LEU 292 HG -0.11 0.09 -0.20 -0.04 1.64 1.37 1amoA1 LEU 292 HD13 -0.47 -0.02 -0.12 -0.04 0.93 0.27 1amoA1 LEU 292 HD23 -0.39 -0.02 -0.06 -0.04 0.89 0.39 1amoA1 ASN 293 H -0.16 0.27 0.06 -0.55 8.53 8.14 1amoA1 ASN 293 HA -0.04 -0.13 0.40 -0.75 4.76 4.24 1amoA1 ASN 293 HB2 -0.15 -0.47 0.23 -0.04 2.88 2.45 1amoA1 ASN 293 HB3 -0.17 0.18 0.09 -0.04 2.79 2.84 1amoA1 ASN 293 HD21 0.02 -0.14 -0.12 -0.04 7.03 6.75 1amoA1 ASN 293 HD22 -0.00 -0.09 -0.04 -0.04 7.74 7.57 1amoA1 GLN 294 H 0.01 0.06 0.18 -0.55 8.47 8.18 1amoA1 GLN 294 HA -0.02 0.21 0.79 -0.75 4.36 4.58 1amoA1 GLN 294 HB2 0.03 -0.20 -0.19 -0.04 2.15 1.74 1amoA1 GLN 294 HB3 0.01 0.06 0.00 -0.04 2.02 2.05 1amoA1 GLN 294 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 1amoA1 GLN 294 HG3 -0.02 0.16 -0.10 -0.04 2.39 2.39 1amoA1 GLN 294 HE21 -0.02 0.01 0.09 -0.04 6.97 7.00 1amoA1 GLN 294 HE22 -0.04 -0.01 0.04 -0.04 7.69 7.64 1amoA1 GLY 295 H 0.01 0.31 0.21 -0.55 8.43 8.41 1amoA1 GLY 295 HA2 0.01 0.19 0.58 -0.51 4.01 4.28 1amoA1 GLY 295 HA3 0.02 -0.25 0.53 -0.51 4.01 3.80 1amoA1 THR 296 H 0.02 -0.33 0.27 -0.55 8.28 7.70 1amoA1 THR 296 HA 0.03 0.26 0.65 -0.75 4.39 4.58 1amoA1 THR 296 HB 0.02 -0.07 -0.03 -0.04 4.32 4.19 1amoA1 THR 296 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 1amoA1 GLU 297 H 0.03 -0.22 0.23 -0.55 8.60 8.09 1amoA1 GLU 297 HA 0.03 0.13 0.42 -0.75 4.29 4.12 1amoA1 GLU 297 HB2 0.03 -0.13 0.14 -0.04 2.09 2.09 1amoA1 GLU 297 HB3 0.03 0.05 0.06 -0.04 1.99 2.10 1amoA1 GLU 297 HG2 0.02 -0.09 0.14 -0.04 2.34 2.37 1amoA1 GLU 297 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1amoA1 ARG 298 H 0.04 -0.05 -0.14 -0.55 8.46 7.76 1amoA1 ARG 298 HA 0.07 0.32 0.82 -0.75 4.34 4.79 1amoA1 ARG 298 HB2 0.05 -0.12 -0.03 -0.04 1.90 1.75 1amoA1 ARG 298 HB3 0.07 -0.06 0.03 -0.04 1.80 1.80 1amoA1 ARG 298 HG2 0.06 0.17 0.02 -0.04 1.67 1.89 1amoA1 ARG 298 HG3 0.05 -0.04 -0.23 -0.04 1.67 1.41 1amoA1 ARG 298 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.21 1amoA1 ARG 298 HD3 0.05 0.04 -0.01 -0.04 3.22 3.25 1amoA1 HIS 299 H 0.13 0.22 0.09 -0.55 8.41 8.30 1amoA1 HIS 299 HA 0.02 0.18 0.81 -0.75 4.63 4.88 1amoA1 HIS 299 HB2 0.01 0.13 -0.13 -0.04 3.26 3.24 1amoA1 HIS 299 HB3 0.02 -0.03 0.13 -0.04 3.20 3.28 1amoA1 HIS 299 HD2 -0.00 0.06 -0.03 -0.04 6.97 6.96 1amoA1 HIS 299 HE1 -0.02 0.04 -0.19 -0.04 7.75 7.53 1amoA1 LEU 300 H -0.19 0.18 0.15 -0.55 8.37 7.97 1amoA1 LEU 300 HA 0.04 0.24 1.08 -0.75 4.35 4.96 1amoA1 LEU 300 HB2 -0.05 -0.10 0.10 -0.04 1.64 1.55 1amoA1 LEU 300 HB3 -0.01 0.08 0.01 -0.04 1.64 1.68 1amoA1 LEU 300 HG 0.06 0.04 -0.12 -0.04 1.64 1.57 1amoA1 LEU 300 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1amoA1 LEU 300 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 1amoA1 MET 301 H 0.03 0.69 0.40 -0.55 8.47 9.04 1amoA1 MET 301 HA -0.06 0.14 1.19 -0.75 4.52 5.04 1amoA1 MET 301 HB2 0.04 0.09 -0.08 -0.04 2.15 2.15 1amoA1 MET 301 HB3 0.20 0.02 -0.16 -0.04 2.03 2.05 1amoA1 MET 301 HG2 0.05 0.06 0.08 -0.04 2.63 2.78 1amoA1 MET 301 HG3 -0.03 -0.02 -0.25 -0.04 2.56 2.22 1amoA1 MET 301 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.87 1amoA1 HIS 302 H 0.04 0.66 0.29 -0.55 8.41 8.86 1amoA1 HIS 302 HA -0.02 0.33 1.08 -0.75 4.63 5.26 1amoA1 HIS 302 HB2 -0.02 -0.10 -0.09 -0.04 3.26 3.02 1amoA1 HIS 302 HB3 -0.04 0.00 0.13 -0.04 3.20 3.26 1amoA1 HIS 302 HD2 -0.07 -0.06 -0.18 -0.04 6.97 6.62 1amoA1 HIS 302 HE1 0.18 0.01 -0.13 -0.04 7.75 7.77 1amoA1 LEU 303 H -0.30 0.39 0.28 -0.55 8.37 8.19 1amoA1 LEU 303 HA -0.25 0.45 1.08 -0.75 4.35 4.87 1amoA1 LEU 303 HB2 -0.25 -0.12 0.05 -0.04 1.64 1.28 1amoA1 LEU 303 HB3 -0.22 0.10 0.02 -0.04 1.64 1.49 1amoA1 LEU 303 HG -0.15 0.10 -0.11 -0.04 1.64 1.43 1amoA1 LEU 303 HD13 -0.16 -0.08 -0.26 -0.04 0.93 0.39 1amoA1 LEU 303 HD23 -0.23 0.02 -0.11 -0.04 0.89 0.53 1amoA1 GLU 304 H -0.25 0.64 0.29 -0.55 8.60 8.73 1amoA1 GLU 304 HA -0.38 0.16 0.89 -0.75 4.29 4.21 1amoA1 GLU 304 HB2 -0.22 -0.08 0.17 -0.04 2.09 1.91 1amoA1 GLU 304 HB3 -0.25 0.05 -0.03 -0.04 1.99 1.71 1amoA1 GLU 304 HG2 -1.52 0.02 -0.17 -0.04 2.34 0.62 1amoA1 GLU 304 HG3 -0.63 -0.03 -0.45 -0.04 2.34 1.19 1amoA1 LEU 305 H -0.12 0.65 0.17 -0.55 8.37 8.53 1amoA1 LEU 305 HA -0.09 0.18 0.80 -0.75 4.35 4.49 1amoA1 LEU 305 HB2 -0.09 0.07 0.09 -0.04 1.64 1.67 1amoA1 LEU 305 HB3 -0.05 0.02 -0.17 -0.04 1.64 1.40 1amoA1 LEU 305 HG -0.09 0.10 -0.20 -0.04 1.64 1.40 1amoA1 LEU 305 HD13 -0.17 0.00 -0.30 -0.04 0.93 0.42 1amoA1 LEU 305 HD23 -0.10 -0.00 -0.16 -0.04 0.89 0.59 1amoA1 ASP 306 H -0.02 0.55 0.25 -0.55 8.40 8.63 1amoA1 ASP 306 HA -0.00 0.22 0.81 -0.75 4.63 4.91 1amoA1 ASP 306 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 1amoA1 ASP 306 HB3 0.02 -0.04 0.27 -0.04 2.70 2.92 1amoA1 ILE 307 H -0.03 0.50 -0.10 -0.55 8.25 8.06 1amoA1 ILE 307 HA -0.36 0.17 0.76 -0.75 4.18 4.00 1amoA1 ILE 307 HB -0.31 -0.08 0.06 -0.04 1.89 1.52 1amoA1 ILE 307 HG12 -0.01 -0.05 -0.40 -0.04 1.49 0.99 1amoA1 ILE 307 HG13 -0.03 0.05 -0.02 -0.04 1.21 1.17 1amoA1 ILE 307 HG23 -0.16 0.01 -0.31 -0.04 0.93 0.43 1amoA1 ILE 307 HD13 0.08 0.03 -0.15 -0.04 0.88 0.80 1amoA1 SER 308 H -0.02 0.15 -0.23 -0.55 8.46 7.81 1amoA1 SER 308 HA -0.01 0.09 0.41 -0.75 4.49 4.23 1amoA1 SER 308 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 1amoA1 SER 308 HB3 0.03 0.05 -0.03 -0.04 3.93 3.94 1amoA1 ASP 309 H 0.05 0.14 -0.10 -0.55 8.40 7.95 1amoA1 ASP 309 HA 0.04 0.22 0.90 -0.75 4.63 5.03 1amoA1 ASP 309 HB2 0.13 0.03 0.14 -0.04 2.71 2.97 1amoA1 ASP 309 HB3 0.10 0.05 0.15 -0.04 2.70 2.95 1amoA1 SER 310 H -0.15 0.30 -0.36 -0.55 8.46 7.70 1amoA1 SER 310 HA 0.18 0.24 0.72 -0.75 4.49 4.87 1amoA1 SER 310 HB2 -0.60 0.00 0.07 -0.04 3.95 3.38 1amoA1 SER 310 HB3 -2.06 0.01 -0.05 -0.04 3.93 1.78 1amoA1 LYS 311 H 0.00 0.14 -0.05 -0.55 8.42 7.96 1amoA1 LYS 311 HA 0.04 0.06 0.26 -0.75 4.32 3.92 1amoA1 LYS 311 HB2 0.13 0.29 0.26 -0.04 1.87 2.51 1amoA1 LYS 311 HB3 0.06 -0.03 0.16 -0.04 1.79 1.94 1amoA1 LYS 311 HG2 0.11 -0.02 -0.39 -0.04 1.46 1.12 1amoA1 LYS 311 HG3 0.08 0.02 -0.10 -0.04 1.46 1.41 1amoA1 LYS 311 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 1amoA1 LYS 311 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1amoA1 LYS 311 HE2 0.05 0.02 -0.04 -0.04 2.99 2.97 1amoA1 LYS 311 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1amoA1 ILE 312 H -0.02 -0.11 -0.60 -0.55 8.25 6.97 1amoA1 ILE 312 HA 0.08 0.04 0.38 -0.75 4.18 3.93 1amoA1 ILE 312 HB -0.05 -0.00 -0.00 -0.04 1.89 1.79 1amoA1 ILE 312 HG12 0.14 0.05 0.02 -0.04 1.49 1.65 1amoA1 ILE 312 HG13 0.00 0.01 -0.08 -0.04 1.21 1.10 1amoA1 ILE 312 HG23 0.09 -0.01 -0.25 -0.04 0.93 0.71 1amoA1 ILE 312 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 1amoA1 ARG 313 H 0.07 0.17 0.22 -0.55 8.46 8.36 1amoA1 ARG 313 HA -0.00 0.19 0.86 -0.75 4.34 4.64 1amoA1 ARG 313 HB2 0.04 -0.05 0.16 -0.04 1.90 2.01 1amoA1 ARG 313 HB3 -0.01 -0.01 -0.00 -0.04 1.80 1.75 1amoA1 ARG 313 HG2 -0.02 0.00 0.00 -0.04 1.67 1.62 1amoA1 ARG 313 HG3 0.01 0.15 -0.17 -0.04 1.67 1.62 1amoA1 ARG 313 HD2 0.02 0.02 0.03 -0.04 3.22 3.26 1amoA1 ARG 313 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1amoA1 TYR 314 H -0.15 0.32 0.19 -0.55 8.29 8.09 1amoA1 TYR 314 HA 0.00 0.14 0.72 -0.75 4.56 4.67 1amoA1 TYR 314 HB2 -0.01 -0.04 0.04 -0.04 3.06 3.01 1amoA1 TYR 314 HB3 -0.01 0.03 -0.32 -0.04 2.98 2.64 1amoA1 TYR 314 HD2 -0.04 0.06 -0.27 -0.04 7.15 6.86 1amoA1 TYR 314 HE2 -0.05 0.09 -0.27 -0.04 6.85 6.58 1amoA1 GLU 315 H 0.18 0.23 0.17 -0.55 8.60 8.64 1amoA1 GLU 315 HA -0.18 0.07 0.84 -0.75 4.29 4.27 1amoA1 GLU 315 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 1amoA1 GLU 315 HB3 -0.05 0.09 0.04 -0.04 1.99 2.03 1amoA1 GLU 315 HG2 -0.06 -0.03 -0.42 -0.04 2.34 1.79 1amoA1 GLU 315 HG3 -0.04 0.05 -0.08 -0.04 2.34 2.23 1amoA1 SER 316 H -0.03 0.08 0.18 -0.55 8.46 8.14 1amoA1 SER 316 HA 0.16 0.10 0.51 -0.75 4.49 4.51 1amoA1 SER 316 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 1amoA1 SER 316 HB3 0.34 0.04 -0.08 -0.04 3.93 4.19 1amoA1 GLY 317 H 0.12 0.17 0.29 -0.55 8.43 8.46 1amoA1 GLY 317 HA2 0.23 -0.10 0.38 -0.51 4.01 4.01 1amoA1 GLY 317 HA3 0.33 0.58 0.87 -0.51 4.01 5.29 1amoA1 ASP 318 H 0.06 0.43 0.06 -0.55 8.40 8.40 1amoA1 ASP 318 HA -0.12 0.01 0.68 -0.75 4.63 4.44 1amoA1 ASP 318 HB2 0.09 0.03 0.14 -0.04 2.71 2.92 1amoA1 ASP 318 HB3 0.04 0.09 0.01 -0.04 2.70 2.81 1amoA1 HIS 319 H -0.00 0.54 0.33 -0.55 8.41 8.73 1amoA1 HIS 319 HA -0.03 0.20 0.87 -0.75 4.63 4.91 1amoA1 HIS 319 HB2 0.01 0.04 0.09 -0.04 3.26 3.36 1amoA1 HIS 319 HB3 0.03 -0.09 -0.01 -0.04 3.20 3.08 1amoA1 HIS 319 HD2 -0.13 -0.05 -0.27 -0.04 6.97 6.47 1amoA1 HIS 319 HE1 -0.06 -0.04 0.05 -0.04 7.75 7.66 1amoA1 VAL 320 H 0.06 0.39 0.28 -0.55 8.24 8.43 1amoA1 VAL 320 HA -0.11 0.17 1.07 -0.75 4.13 4.52 1amoA1 VAL 320 HB -0.10 -0.02 0.00 -0.04 2.12 1.96 1amoA1 VAL 320 HG13 -0.02 -0.00 0.03 -0.04 0.97 0.94 1amoA1 VAL 320 HG23 -0.10 0.08 -0.10 -0.04 0.95 0.79 1amoA1 ALA 321 H -0.65 0.16 0.03 -0.55 8.40 7.39 1amoA1 ALA 321 HA -0.74 0.22 0.68 -0.75 4.34 3.75 1amoA1 ALA 321 HB3 -1.75 -0.03 -0.10 -0.04 1.41 -0.51 1amoA1 VAL 322 H -0.43 0.29 0.20 -0.55 8.24 7.76 1amoA1 VAL 322 HA -0.04 0.33 0.86 -0.75 4.13 4.52 1amoA1 VAL 322 HB 0.14 0.00 -0.10 -0.04 2.12 2.12 1amoA1 VAL 322 HG13 0.38 -0.03 -0.21 -0.04 0.97 1.07 1amoA1 VAL 322 HG23 0.13 0.04 -0.18 -0.04 0.95 0.89 1amoA1 TYR 323 H 0.17 0.68 0.22 -0.55 8.29 8.80 1amoA1 TYR 323 HA -0.08 0.10 0.86 -0.75 4.56 4.69 1amoA1 TYR 323 HB2 0.12 0.02 0.21 -0.04 3.06 3.37 1amoA1 TYR 323 HB3 0.04 0.15 0.06 -0.04 2.98 3.18 1amoA1 TYR 323 HD2 0.16 0.07 -0.12 -0.04 7.15 7.21 1amoA1 TYR 323 HE2 0.15 -0.01 -0.08 -0.04 6.85 6.87 1amoA1 PRO 324 HA -2.38 0.11 0.53 -0.51 4.44 2.20 1amoA1 PRO 324 HB2 -0.40 -0.01 -0.17 -0.04 2.28 1.66 1amoA1 PRO 324 HB3 -0.25 -0.13 0.02 -0.04 2.02 1.62 1amoA1 PRO 324 HG2 -0.20 0.10 -0.08 -0.04 2.03 1.81 1amoA1 PRO 324 HG3 -0.12 -0.15 0.05 -0.04 2.03 1.77 1amoA1 PRO 324 HD2 -0.03 0.23 0.29 -0.04 3.68 4.13 1amoA1 PRO 324 HD3 -0.12 0.16 0.27 -0.04 3.65 3.92 1amoA1 ALA 325 H -1.29 0.12 0.11 -0.55 8.40 6.80 1amoA1 ALA 325 HA -0.56 0.37 0.98 -0.75 4.34 4.38 1amoA1 ALA 325 HB3 -0.53 0.00 0.03 -0.04 1.41 0.87 1amoA1 ASN 326 H -0.33 0.58 0.24 -0.55 8.53 8.47 1amoA1 ASN 326 HA -0.15 -0.10 0.37 -0.75 4.76 4.11 1amoA1 ASN 326 HB2 -0.19 0.09 0.17 -0.04 2.88 2.91 1amoA1 ASN 326 HB3 -0.14 -0.10 0.04 -0.04 2.79 2.54 1amoA1 ASN 326 HD21 -0.12 0.30 0.08 -0.04 7.03 7.25 1amoA1 ASN 326 HD22 -0.19 0.05 0.00 -0.04 7.74 7.56 1amoA1 ASP 327 H -0.09 0.06 0.17 -0.55 8.40 7.99 1amoA1 ASP 327 HA -0.04 0.13 0.54 -0.75 4.63 4.50 1amoA1 ASP 327 HB2 -0.03 0.11 0.16 -0.04 2.71 2.91 1amoA1 ASP 327 HB3 -0.07 -0.04 0.21 -0.04 2.70 2.76 1amoA1 SER 328 H -0.05 0.27 0.24 -0.55 8.46 8.37 1amoA1 SER 328 HA -0.08 0.10 0.34 -0.75 4.49 4.10 1amoA1 SER 328 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1amoA1 SER 328 HB3 -0.04 0.14 0.14 -0.04 3.93 4.12 1amoA1 ALA 329 H -0.04 0.10 -0.30 -0.55 8.40 7.62 1amoA1 ALA 329 HA -0.03 0.09 0.41 -0.75 4.34 4.05 1amoA1 ALA 329 HB3 -0.03 0.03 0.03 -0.04 1.41 1.39 1amoA1 LEU 330 H -0.07 0.27 -0.22 -0.55 8.37 7.81 1amoA1 LEU 330 HA -0.08 0.07 0.45 -0.75 4.35 4.03 1amoA1 LEU 330 HB2 -0.11 0.20 0.13 -0.04 1.64 1.81 1amoA1 LEU 330 HB3 -0.16 0.01 -0.06 -0.04 1.64 1.38 1amoA1 LEU 330 HG -0.08 -0.04 0.03 -0.04 1.64 1.51 1amoA1 LEU 330 HD13 -0.18 -0.00 0.03 -0.04 0.93 0.74 1amoA1 LEU 330 HD23 -0.16 0.01 0.02 -0.04 0.89 0.71 1amoA1 VAL 331 H -0.08 0.31 -0.29 -0.55 8.24 7.63 1amoA1 VAL 331 HA -0.07 0.07 0.41 -0.75 4.13 3.77 1amoA1 VAL 331 HB -0.06 0.14 0.13 -0.04 2.12 2.29 1amoA1 VAL 331 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 1amoA1 VAL 331 HG23 -0.11 0.03 -0.24 -0.04 0.95 0.60 1amoA1 ASN 332 H -0.04 0.58 -0.04 -0.55 8.53 8.49 1amoA1 ASN 332 HA -0.02 0.00 0.43 -0.75 4.76 4.42 1amoA1 ASN 332 HB2 -0.02 0.09 0.09 -0.04 2.88 3.00 1amoA1 ASN 332 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.78 1amoA1 ASN 332 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1amoA1 ASN 332 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1amoA1 GLN 333 H -0.04 0.34 -0.40 -0.55 8.47 7.82 1amoA1 GLN 333 HA -0.02 0.04 0.48 -0.75 4.36 4.11 1amoA1 GLN 333 HB2 -0.04 0.10 0.11 -0.04 2.15 2.28 1amoA1 GLN 333 HB3 -0.02 -0.01 -0.02 -0.04 2.02 1.93 1amoA1 GLN 333 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 1amoA1 GLN 333 HG3 -0.03 0.22 0.09 -0.04 2.39 2.63 1amoA1 GLN 333 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 1amoA1 GLN 333 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1amoA1 ILE 334 H -0.05 0.38 -0.24 -0.55 8.25 7.79 1amoA1 ILE 334 HA -0.04 0.05 0.39 -0.75 4.18 3.83 1amoA1 ILE 334 HB -0.05 0.14 0.10 -0.04 1.89 2.04 1amoA1 ILE 334 HG12 -0.06 -0.09 0.02 -0.04 1.49 1.31 1amoA1 ILE 334 HG13 -0.08 0.36 0.16 -0.04 1.21 1.62 1amoA1 ILE 334 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1amoA1 ILE 334 HD13 -0.09 -0.03 -0.03 -0.04 0.88 0.68 1amoA1 GLY 335 H -0.03 0.27 -0.34 -0.55 8.43 7.78 1amoA1 GLY 335 HA2 -0.05 -0.00 0.37 -0.51 4.01 3.82 1amoA1 GLY 335 HA3 -0.03 0.00 0.26 -0.51 4.01 3.73 1amoA1 GLU 336 H -0.02 0.44 -0.10 -0.55 8.60 8.37 1amoA1 GLU 336 HA -0.01 -0.00 0.31 -0.75 4.29 3.83 1amoA1 GLU 336 HB2 -0.01 0.06 0.29 -0.04 2.09 2.39 1amoA1 GLU 336 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 1amoA1 GLU 336 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.29 1amoA1 GLU 336 HG3 -0.01 0.22 0.10 -0.04 2.34 2.60 1amoA1 ILE 337 H -0.01 0.57 0.05 -0.55 8.25 8.30 1amoA1 ILE 337 HA -0.00 0.01 0.37 -0.75 4.18 3.80 1amoA1 ILE 337 HB -0.00 -0.07 0.11 -0.04 1.89 1.88 1amoA1 ILE 337 HG12 0.02 0.11 -0.05 -0.04 1.49 1.53 1amoA1 ILE 337 HG13 0.01 -0.06 0.06 -0.04 1.21 1.18 1amoA1 ILE 337 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 1amoA1 ILE 337 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 1amoA1 LEU 338 H -0.03 0.26 -0.53 -0.55 8.37 7.52 1amoA1 LEU 338 HA -0.03 0.16 0.57 -0.75 4.35 4.30 1amoA1 LEU 338 HB2 -0.05 0.43 0.16 -0.04 1.64 2.14 1amoA1 LEU 338 HB3 -0.07 -0.19 0.03 -0.04 1.64 1.36 1amoA1 LEU 338 HG -0.08 0.23 0.01 -0.04 1.64 1.75 1amoA1 LEU 338 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1amoA1 LEU 338 HD23 -0.08 -0.07 -0.12 -0.04 0.89 0.58 1amoA1 GLY 339 H -0.02 0.53 -0.35 -0.55 8.43 8.04 1amoA1 GLY 339 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.80 1amoA1 GLY 339 HA3 -0.02 -0.02 0.38 -0.51 4.01 3.85 1amoA1 ALA 340 H -0.05 0.41 -0.23 -0.55 8.40 7.99 1amoA1 ALA 340 HA -0.05 0.13 0.81 -0.75 4.34 4.47 1amoA1 ALA 340 HB3 -0.15 0.00 -0.04 -0.04 1.41 1.18 1amoA1 ASP 341 H -0.01 0.18 0.12 -0.55 8.40 8.14 1amoA1 ASP 341 HA 0.02 0.09 0.62 -0.75 4.63 4.62 1amoA1 ASP 341 HB2 0.03 0.10 0.06 -0.04 2.71 2.85 1amoA1 ASP 341 HB3 0.07 -0.00 0.09 -0.04 2.70 2.82 1amoA1 LEU 342 H 0.04 0.21 0.12 -0.55 8.37 8.19 1amoA1 LEU 342 HA 0.19 0.16 0.58 -0.75 4.35 4.53 1amoA1 LEU 342 HB2 0.04 0.06 0.10 -0.04 1.64 1.79 1amoA1 LEU 342 HB3 0.06 -0.12 -0.04 -0.04 1.64 1.50 1amoA1 LEU 342 HG 0.05 -0.01 -0.21 -0.04 1.64 1.43 1amoA1 LEU 342 HD13 -0.02 0.07 -0.28 -0.04 0.93 0.67 1amoA1 LEU 342 HD23 -0.01 0.05 -0.10 -0.04 0.89 0.80 1amoA1 ASP 343 H 0.06 0.14 -0.08 -0.55 8.40 7.98 1amoA1 ASP 343 HA 0.04 0.04 0.55 -0.75 4.63 4.50 1amoA1 ASP 343 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 1amoA1 ASP 343 HB3 0.03 0.07 0.18 -0.04 2.70 2.93 1amoA1 VAL 344 H 0.07 0.30 -0.37 -0.55 8.24 7.68 1amoA1 VAL 344 HA 0.01 0.21 0.91 -0.75 4.13 4.50 1amoA1 VAL 344 HB 0.17 0.00 0.05 -0.04 2.12 2.29 1amoA1 VAL 344 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 1amoA1 VAL 344 HG23 0.12 -0.02 -0.19 -0.04 0.95 0.82 1amoA1 ILE 345 H -0.02 0.21 0.01 -0.55 8.25 7.90 1amoA1 ILE 345 HA -0.05 -0.02 0.14 -0.75 4.18 3.50 1amoA1 ILE 345 HB 0.02 0.13 0.09 -0.04 1.89 2.10 1amoA1 ILE 345 HG12 0.01 -0.07 -0.08 -0.04 1.49 1.31 1amoA1 ILE 345 HG13 0.00 -0.05 0.01 -0.04 1.21 1.14 1amoA1 ILE 345 HG23 0.08 0.00 -0.19 -0.04 0.93 0.78 1amoA1 ILE 345 HD13 0.02 0.03 -0.03 -0.04 0.88 0.85 1amoA1 MET 346 H -0.12 0.58 0.33 -0.55 8.47 8.72 1amoA1 MET 346 HA -0.37 0.11 0.69 -0.75 4.52 4.20 1amoA1 MET 346 HB2 -0.22 -0.13 -0.02 -0.04 2.15 1.73 1amoA1 MET 346 HB3 -0.26 -0.01 -0.28 -0.04 2.03 1.44 1amoA1 MET 346 HG2 -1.15 -0.09 -0.11 -0.04 2.63 1.24 1amoA1 MET 346 HG3 -0.52 0.24 0.08 -0.04 2.56 2.32 1amoA1 MET 346 HE3 0.03 -0.02 -0.17 -0.04 2.10 1.90 1amoA1 SER 347 H -0.23 0.17 0.12 -0.55 8.46 7.97 1amoA1 SER 347 HA -0.15 0.12 0.72 -0.75 4.49 4.43 1amoA1 SER 347 HB2 0.20 0.06 -0.02 -0.04 3.95 4.14 1amoA1 SER 347 HB3 0.06 0.04 -0.12 -0.04 3.93 3.87 1amoA1 LEU 348 H -0.17 0.25 0.08 -0.55 8.37 7.99 1amoA1 LEU 348 HA 0.04 0.45 0.93 -0.75 4.35 5.02 1amoA1 LEU 348 HB2 -0.36 0.01 0.18 -0.04 1.64 1.43 1amoA1 LEU 348 HB3 -0.10 0.01 -0.05 -0.04 1.64 1.46 1amoA1 LEU 348 HG -0.08 -0.09 -0.22 -0.04 1.64 1.20 1amoA1 LEU 348 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 1amoA1 LEU 348 HD23 0.07 0.01 -0.24 -0.04 0.89 0.70 1amoA1 ASN 349 H 0.12 0.49 0.19 -0.55 8.53 8.78 1amoA1 ASN 349 HA 0.10 0.34 0.91 -0.75 4.76 5.36 1amoA1 ASN 349 HB2 0.07 -0.08 0.08 -0.04 2.88 2.91 1amoA1 ASN 349 HB3 0.02 0.07 -0.02 -0.04 2.79 2.83 1amoA1 ASN 349 HD21 0.15 -0.02 -0.12 -0.04 7.03 7.00 1amoA1 ASN 349 HD22 0.09 0.05 -0.09 -0.04 7.74 7.75 1amoA1 ASN 350 H 0.02 0.84 0.34 -0.55 8.53 9.18 1amoA1 ASN 350 HA -0.45 0.24 0.60 -0.75 4.76 4.40 1amoA1 ASN 350 HB2 -0.04 0.03 0.04 -0.04 2.88 2.87 1amoA1 ASN 350 HB3 -0.09 -0.09 0.22 -0.04 2.79 2.78 1amoA1 ASN 350 HD21 -0.12 -0.11 -0.05 -0.04 7.03 6.71 1amoA1 ASN 350 HD22 -0.08 0.35 -0.02 -0.04 7.74 7.95 1amoA1 LEU 351 H -0.14 0.14 -0.16 -0.55 8.37 7.67 1amoA1 LEU 351 HA -0.06 0.34 1.12 -0.75 4.35 5.00 1amoA1 LEU 351 HB2 -0.02 0.01 -0.00 -0.04 1.64 1.58 1amoA1 LEU 351 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1amoA1 LEU 351 HG -0.01 0.05 -0.70 -0.04 1.64 0.94 1amoA1 LEU 351 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1amoA1 LEU 351 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 1amoA1 ASP 352 H -0.07 0.48 -0.33 -0.55 8.40 7.92 1amoA1 ASP 352 HA -0.03 0.10 0.44 -0.75 4.63 4.39 1amoA1 ASP 352 HB2 -0.05 0.12 -0.02 -0.04 2.71 2.73 1amoA1 ASP 352 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.58 1amoA1 GLU 353 H -0.03 0.19 -0.04 -0.55 8.60 8.18 1amoA1 GLU 353 HA -0.03 0.10 0.30 -0.75 4.29 3.91 1amoA1 GLU 353 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.10 1amoA1 GLU 353 HB3 -0.01 0.05 -0.11 -0.04 1.99 1.88 1amoA1 GLU 353 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 1amoA1 GLU 353 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 1amoA1 GLU 354 H -0.02 0.06 -0.61 -0.55 8.60 7.49 1amoA1 GLU 354 HA -0.01 0.12 0.53 -0.75 4.29 4.17 1amoA1 GLU 354 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 1amoA1 GLU 354 HB3 0.00 0.00 0.14 -0.04 1.99 2.09 1amoA1 GLU 354 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.28 1amoA1 GLU 354 HG3 -0.01 -0.05 -0.11 -0.04 2.34 2.13 1amoA1 SER 355 H -0.03 0.30 -0.20 -0.55 8.46 7.99 1amoA1 SER 355 HA 0.01 0.10 0.71 -0.75 4.49 4.55 1amoA1 SER 355 HB2 -0.05 0.11 -0.06 -0.04 3.95 3.91 1amoA1 SER 355 HB3 -0.02 -0.20 0.02 -0.04 3.93 3.69 1amoA1 ASN 356 H 0.02 0.13 0.16 -0.55 8.53 8.30 1amoA1 ASN 356 HA -0.01 0.19 0.57 -0.75 4.76 4.76 1amoA1 ASN 356 HB2 0.01 0.01 0.16 -0.04 2.88 3.01 1amoA1 ASN 356 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 1amoA1 ASN 356 HD21 0.10 -0.06 0.01 -0.04 7.03 7.03 1amoA1 ASN 356 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 1amoA1 LYS 357 H 0.00 0.07 -0.23 -0.55 8.42 7.71 1amoA1 LYS 357 HA 0.01 0.13 0.63 -0.75 4.32 4.33 1amoA1 LYS 357 HB2 0.06 0.08 0.07 -0.04 1.87 2.05 1amoA1 LYS 357 HB3 0.05 -0.03 0.02 -0.04 1.79 1.80 1amoA1 LYS 357 HG2 0.02 -0.16 0.09 -0.04 1.46 1.37 1amoA1 LYS 357 HG3 -0.01 0.08 0.07 -0.04 1.46 1.55 1amoA1 LYS 357 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 1amoA1 LYS 357 HD3 0.06 -0.00 0.04 -0.04 1.68 1.74 1amoA1 LYS 357 HE2 0.01 -0.03 0.05 -0.04 2.99 2.99 1amoA1 LYS 357 HE3 -0.02 0.07 0.03 -0.04 2.99 3.02 1amoA1 LYS 358 H -0.07 0.29 -0.07 -0.55 8.42 8.01 1amoA1 LYS 358 HA -0.15 0.11 0.45 -0.75 4.32 3.97 1amoA1 LYS 358 HB2 -0.19 0.02 0.09 -0.04 1.87 1.74 1amoA1 LYS 358 HB3 -0.69 -0.02 -0.05 -0.04 1.79 0.99 1amoA1 LYS 358 HG2 -0.10 0.12 -0.05 -0.04 1.46 1.38 1amoA1 LYS 358 HG3 -0.13 -0.03 0.01 -0.04 1.46 1.28 1amoA1 LYS 358 HD2 -0.24 -0.09 0.05 -0.04 1.69 1.37 1amoA1 LYS 358 HD3 -0.14 0.07 0.05 -0.04 1.68 1.61 1amoA1 LYS 358 HE2 -0.06 0.14 0.01 -0.04 2.99 3.04 1amoA1 LYS 358 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 1amoA1 HIS 359 H -0.06 0.15 -0.06 -0.55 8.41 7.90 1amoA1 HIS 359 HA -0.07 0.35 0.83 -0.75 4.63 4.98 1amoA1 HIS 359 HB2 -0.22 -0.08 -0.09 -0.04 3.26 2.84 1amoA1 HIS 359 HB3 -0.39 0.09 0.10 -0.04 3.20 2.97 1amoA1 HIS 359 HD2 -0.09 0.45 -0.17 -0.04 6.97 7.12 1amoA1 HIS 359 HE1 -0.03 0.01 -0.07 -0.04 7.75 7.61 1amoA1 PRO 360 HA -0.16 0.05 0.50 -0.51 4.44 4.32 1amoA1 PRO 360 HB2 -0.13 0.12 -0.01 -0.04 2.28 2.22 1amoA1 PRO 360 HB3 -0.70 0.02 0.06 -0.04 2.02 1.36 1amoA1 PRO 360 HG2 -1.52 0.01 0.06 -0.04 2.03 0.54 1amoA1 PRO 360 HG3 -0.75 0.00 -0.00 -0.04 2.03 1.24 1amoA1 PRO 360 HD2 -0.48 0.19 0.32 -0.04 3.68 3.67 1amoA1 PRO 360 HD3 -1.18 0.12 0.07 -0.04 3.65 2.63 1amoA1 PHE 361 H -0.70 0.28 -0.09 -0.55 8.34 7.27 1amoA1 PHE 361 HA -0.31 0.13 0.46 -0.75 4.62 4.15 1amoA1 PHE 361 HB2 -0.57 0.02 0.00 -0.04 3.15 2.57 1amoA1 PHE 361 HB3 -0.18 0.13 -0.11 -0.04 3.06 2.85 1amoA1 PHE 361 HD2 -0.15 0.17 -0.36 -0.04 7.28 6.90 1amoA1 PHE 361 HE2 -0.04 0.15 -0.12 -0.04 7.38 7.33 1amoA1 PHE 361 HZ 0.01 -0.08 -0.12 -0.04 7.32 7.09 1amoA1 PRO 362 HA -0.63 -0.02 0.39 -0.51 4.44 3.67 1amoA1 PRO 362 HB2 -0.73 -0.08 0.05 -0.04 2.28 1.48 1amoA1 PRO 362 HB3 -1.52 0.00 -0.02 -0.04 2.02 0.44 1amoA1 PRO 362 HG2 -0.58 0.15 0.08 -0.04 2.03 1.65 1amoA1 PRO 362 HG3 -0.49 0.13 0.08 -0.04 2.03 1.71 1amoA1 PRO 362 HD2 -1.08 0.09 0.17 -0.04 3.68 2.82 1amoA1 PRO 362 HD3 -0.39 0.14 0.16 -0.04 3.65 3.52 1amoA1 CYS 363 H -0.54 0.20 0.22 -0.55 8.50 7.84 1amoA1 CYS 363 HA -0.15 0.08 0.64 -0.75 4.58 4.39 1amoA1 CYS 363 HB2 -1.17 0.00 0.09 -0.04 2.97 1.86 1amoA1 CYS 363 HB3 -0.40 -0.03 0.17 -0.04 2.97 2.68 1amoA1 PRO 364 HA -0.03 0.24 0.56 -0.51 4.44 4.70 1amoA1 PRO 364 HB2 0.07 -0.03 -0.04 -0.04 2.28 2.25 1amoA1 PRO 364 HB3 0.24 0.02 -0.02 -0.04 2.02 2.22 1amoA1 PRO 364 HG2 -0.07 0.03 0.06 -0.04 2.03 2.01 1amoA1 PRO 364 HG3 -0.01 -0.01 0.01 -0.04 2.03 1.98 1amoA1 PRO 364 HD2 0.08 0.25 0.35 -0.04 3.68 4.32 1amoA1 PRO 364 HD3 0.01 0.16 0.59 -0.04 3.65 4.37 1amoA1 THR 365 H 0.01 0.65 0.46 -0.55 8.28 8.85 1amoA1 THR 365 HA 0.07 0.04 0.59 -0.75 4.39 4.33 1amoA1 THR 365 HB 0.17 0.10 -0.17 -0.04 4.32 4.38 1amoA1 THR 365 HG23 0.25 0.04 -0.13 -0.04 1.22 1.35 1amoA1 THR 366 H 0.02 0.12 0.14 -0.55 8.28 8.02 1amoA1 THR 366 HA -0.13 0.43 0.41 -0.75 4.39 4.34 1amoA1 THR 366 HB 0.01 0.04 0.22 -0.04 4.32 4.56 1amoA1 THR 366 HG23 -0.00 0.02 -0.20 -0.04 1.22 1.00 1amoA1 TYR 367 H -0.04 0.28 0.32 -0.55 8.29 8.31 1amoA1 TYR 367 HA 0.03 0.13 0.53 -0.75 4.56 4.49 1amoA1 TYR 367 HB2 0.01 0.02 0.33 -0.04 3.06 3.37 1amoA1 TYR 367 HB3 -0.00 -0.02 0.03 -0.04 2.98 2.94 1amoA1 TYR 367 HD2 0.03 0.09 0.04 -0.04 7.15 7.27 1amoA1 TYR 367 HE2 0.03 -0.00 -0.09 -0.04 6.85 6.74 1amoA1 ARG 368 H 0.09 0.41 -0.02 -0.55 8.46 8.40 1amoA1 ARG 368 HA 0.03 0.08 0.26 -0.75 4.34 3.96 1amoA1 ARG 368 HB2 0.04 -0.09 -0.11 -0.04 1.90 1.70 1amoA1 ARG 368 HB3 0.04 -0.04 -0.03 -0.04 1.80 1.73 1amoA1 ARG 368 HG2 0.03 0.06 -0.32 -0.04 1.67 1.40 1amoA1 ARG 368 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1amoA1 ARG 368 HD2 0.03 0.02 -0.09 -0.04 3.22 3.15 1amoA1 ARG 368 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 1amoA1 THR 369 H 0.03 0.04 -0.24 -0.55 8.28 7.56 1amoA1 THR 369 HA 0.11 0.07 0.25 -0.75 4.39 4.07 1amoA1 THR 369 HB 0.03 0.06 0.03 -0.04 4.32 4.40 1amoA1 THR 369 HG23 -0.18 0.06 -0.18 -0.04 1.22 0.87 1amoA1 ALA 370 H -0.00 0.28 -0.59 -0.55 8.40 7.54 1amoA1 ALA 370 HA -0.10 0.07 0.34 -0.75 4.34 3.90 1amoA1 ALA 370 HB3 -0.31 0.07 0.06 -0.04 1.41 1.19 1amoA1 LEU 371 H -0.07 0.55 0.03 -0.55 8.37 8.34 1amoA1 LEU 371 HA -0.11 -0.00 0.30 -0.75 4.35 3.77 1amoA1 LEU 371 HB2 -0.04 0.15 0.11 -0.04 1.64 1.83 1amoA1 LEU 371 HB3 -0.08 -0.06 -0.09 -0.04 1.64 1.38 1amoA1 LEU 371 HG -0.06 -0.05 -0.04 -0.04 1.64 1.45 1amoA1 LEU 371 HD13 -0.05 0.00 -0.08 -0.04 0.93 0.77 1amoA1 LEU 371 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.75 1amoA1 THR 372 H -0.10 0.33 -0.56 -0.55 8.28 7.40 1amoA1 THR 372 HA -0.24 0.01 0.65 -0.75 4.39 4.06 1amoA1 THR 372 HB -0.10 0.06 0.01 -0.04 4.32 4.25 1amoA1 THR 372 HG23 -0.68 0.02 -0.09 -0.04 1.22 0.42 1amoA1 TYR 373 H -0.12 0.44 0.11 -0.55 8.29 8.18 1amoA1 TYR 373 HA -0.24 0.23 1.20 -0.75 4.56 5.01 1amoA1 TYR 373 HB2 -0.79 -0.00 0.02 -0.04 3.06 2.24 1amoA1 TYR 373 HB3 -0.34 0.07 0.13 -0.04 2.98 2.79 1amoA1 TYR 373 HD2 -0.19 0.13 0.01 -0.04 7.15 7.06 1amoA1 TYR 373 HE2 -0.02 -0.06 -0.05 -0.04 6.85 6.68 1amoA1 TYR 374 H -0.14 0.48 0.29 -0.55 8.29 8.37 1amoA1 TYR 374 HA -0.07 0.26 1.11 -0.75 4.56 5.11 1amoA1 TYR 374 HB2 -0.42 0.00 0.12 -0.04 3.06 2.72 1amoA1 TYR 374 HB3 -0.19 -0.02 0.03 -0.04 2.98 2.75 1amoA1 TYR 374 HD2 -0.12 0.04 -0.09 -0.04 7.15 6.94 1amoA1 TYR 374 HE2 -0.07 0.14 -0.11 -0.04 6.85 6.77 1amoA1 LEU 375 H -0.10 0.30 0.08 -0.55 8.37 8.10 1amoA1 LEU 375 HA -0.04 0.26 1.03 -0.75 4.35 4.85 1amoA1 LEU 375 HB2 -0.12 -0.09 -0.12 -0.04 1.64 1.27 1amoA1 LEU 375 HB3 -0.06 0.04 -0.11 -0.04 1.64 1.46 1amoA1 LEU 375 HG -0.39 -0.10 -0.41 -0.04 1.64 0.70 1amoA1 LEU 375 HD13 -0.20 -0.03 -0.17 -0.04 0.93 0.49 1amoA1 LEU 375 HD23 -0.00 0.05 -0.22 -0.04 0.89 0.68 1amoA1 ASP 376 H -0.01 0.83 0.12 -0.55 8.40 8.79 1amoA1 ASP 376 HA -0.03 -0.00 0.66 -0.75 4.63 4.50 1amoA1 ASP 376 HB2 0.00 0.07 -0.39 -0.04 2.71 2.35 1amoA1 ASP 376 HB3 0.01 0.11 0.04 -0.04 2.70 2.82 1amoA1 ILE 377 H -0.06 0.19 0.11 -0.55 8.25 7.94 1amoA1 ILE 377 HA -0.03 0.28 0.92 -0.75 4.18 4.59 1amoA1 ILE 377 HB -0.11 -0.07 0.13 -0.04 1.89 1.80 1amoA1 ILE 377 HG12 -0.10 0.05 0.05 -0.04 1.49 1.45 1amoA1 ILE 377 HG13 -0.14 -0.08 -0.16 -0.04 1.21 0.79 1amoA1 ILE 377 HG23 -0.07 0.05 -0.23 -0.04 0.93 0.64 1amoA1 ILE 377 HD13 -0.12 0.03 -0.11 -0.04 0.88 0.63 1amoA1 THR 378 H -0.01 -0.02 -0.08 -0.55 8.28 7.62 1amoA1 THR 378 HA 0.02 0.22 1.08 -0.75 4.39 4.97 1amoA1 THR 378 HB 0.06 0.04 0.01 -0.04 4.32 4.38 1amoA1 THR 378 HG23 -0.06 -0.00 -0.08 -0.04 1.22 1.03 1amoA1 ASN 379 H 0.04 -0.05 0.03 -0.55 8.53 8.00 1amoA1 ASN 379 HA 0.07 0.08 0.35 -0.75 4.76 4.50 1amoA1 ASN 379 HB2 0.05 -0.01 0.02 -0.04 2.88 2.90 1amoA1 ASN 379 HB3 0.06 0.11 0.01 -0.04 2.79 2.93 1amoA1 ASN 379 HD21 0.04 -0.05 0.02 -0.04 7.03 7.00 1amoA1 ASN 379 HD22 0.05 0.03 0.01 -0.04 7.74 7.79 1amoA1 PRO 380 HA 0.06 0.30 0.39 -0.51 4.44 4.68 1amoA1 PRO 380 HB2 0.04 -0.11 -0.03 -0.04 2.28 2.14 1amoA1 PRO 380 HB3 0.00 0.08 -0.17 -0.04 2.02 1.89 1amoA1 PRO 380 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1amoA1 PRO 380 HG3 -0.00 0.04 -0.05 -0.04 2.03 1.97 1amoA1 PRO 380 HD2 0.05 -0.01 0.15 -0.04 3.68 3.84 1amoA1 PRO 380 HD3 0.05 0.05 0.16 -0.04 3.65 3.88 1amoA1 PRO 381 HA 0.13 0.01 0.37 -0.51 4.44 4.44 1amoA1 PRO 381 HB2 0.19 0.01 -0.07 -0.04 2.28 2.37 1amoA1 PRO 381 HB3 0.13 -0.00 0.02 -0.04 2.02 2.13 1amoA1 PRO 381 HG2 0.12 0.05 -0.09 -0.04 2.03 2.07 1amoA1 PRO 381 HG3 0.10 0.01 -0.00 -0.04 2.03 2.09 1amoA1 PRO 381 HD2 0.12 0.12 0.12 -0.04 3.68 4.00 1amoA1 PRO 381 HD3 0.09 0.16 0.21 -0.04 3.65 4.06 1amoA1 ARG 382 H 0.15 0.10 0.15 -0.55 8.46 8.30 1amoA1 ARG 382 HA 0.28 0.17 0.70 -0.75 4.34 4.74 1amoA1 ARG 382 HB2 0.14 0.03 0.09 -0.04 1.90 2.12 1amoA1 ARG 382 HB3 0.17 -0.10 0.13 -0.04 1.80 1.96 1amoA1 ARG 382 HG2 0.23 -0.02 -0.01 -0.04 1.67 1.83 1amoA1 ARG 382 HG3 0.15 0.10 -0.02 -0.04 1.67 1.86 1amoA1 ARG 382 HD2 0.12 0.08 0.01 -0.04 3.22 3.39 1amoA1 ARG 382 HD3 0.26 -0.05 -0.00 -0.04 3.22 3.39 1amoA1 THR 383 H -0.01 0.11 0.10 -0.55 8.28 7.93 1amoA1 THR 383 HA -0.11 0.13 0.27 -0.75 4.39 3.93 1amoA1 THR 383 HB 0.01 -0.09 0.10 -0.04 4.32 4.30 1amoA1 THR 383 HG23 0.00 0.04 -0.19 -0.04 1.22 1.03 1amoA1 ASN 384 H 0.10 0.05 -0.15 -0.55 8.53 7.99 1amoA1 ASN 384 HA 0.12 0.14 0.44 -0.75 4.76 4.71 1amoA1 ASN 384 HB2 0.12 0.12 -0.00 -0.04 2.88 3.07 1amoA1 ASN 384 HB3 0.13 -0.01 0.06 -0.04 2.79 2.93 1amoA1 ASN 384 HD21 0.10 0.07 -0.04 -0.04 7.03 7.13 1amoA1 ASN 384 HD22 0.11 0.08 -0.13 -0.04 7.74 7.76 1amoA1 VAL 385 H 0.11 0.11 -0.22 -0.55 8.24 7.69 1amoA1 VAL 385 HA 0.08 0.13 0.46 -0.75 4.13 4.05 1amoA1 VAL 385 HB 0.06 0.06 -0.02 -0.04 2.12 2.18 1amoA1 VAL 385 HG13 0.10 0.02 0.02 -0.04 0.97 1.07 1amoA1 VAL 385 HG23 0.09 0.01 -0.20 -0.04 0.95 0.81 1amoA1 LEU 386 H 0.12 0.32 -0.23 -0.55 8.37 8.04 1amoA1 LEU 386 HA 0.12 0.03 0.29 -0.75 4.35 4.04 1amoA1 LEU 386 HB2 0.12 0.07 0.01 -0.04 1.64 1.80 1amoA1 LEU 386 HB3 0.15 0.04 -0.04 -0.04 1.64 1.75 1amoA1 LEU 386 HG 0.19 0.02 -0.18 -0.04 1.64 1.62 1amoA1 LEU 386 HD13 0.29 -0.01 -0.15 -0.04 0.93 1.02 1amoA1 LEU 386 HD23 0.23 -0.00 -0.10 -0.04 0.89 0.97 1amoA1 TYR 387 H 0.22 0.32 -0.35 -0.55 8.29 7.93 1amoA1 TYR 387 HA 0.05 0.11 0.31 -0.75 4.56 4.27 1amoA1 TYR 387 HB2 0.07 0.09 0.10 -0.04 3.06 3.28 1amoA1 TYR 387 HB3 0.08 0.07 0.05 -0.04 2.98 3.14 1amoA1 TYR 387 HD2 0.12 -0.00 -0.08 -0.04 7.15 7.15 1amoA1 TYR 387 HE2 0.05 0.10 0.04 -0.04 6.85 7.01 1amoA1 GLU 388 H 0.16 0.37 -0.19 -0.55 8.60 8.40 1amoA1 GLU 388 HA 0.14 0.08 0.47 -0.75 4.29 4.23 1amoA1 GLU 388 HB2 0.04 0.03 0.12 -0.04 2.09 2.23 1amoA1 GLU 388 HB3 0.07 -0.03 0.00 -0.04 1.99 2.00 1amoA1 GLU 388 HG2 0.16 0.33 0.12 -0.04 2.34 2.91 1amoA1 GLU 388 HG3 0.13 -0.04 -0.02 -0.04 2.34 2.36 1amoA1 LEU 389 H 0.05 0.52 -0.17 -0.55 8.37 8.22 1amoA1 LEU 389 HA 0.38 0.04 0.44 -0.75 4.35 4.46 1amoA1 LEU 389 HB2 0.08 0.11 0.01 -0.04 1.64 1.80 1amoA1 LEU 389 HB3 0.14 -0.05 0.01 -0.04 1.64 1.70 1amoA1 LEU 389 HG 0.03 0.12 0.02 -0.04 1.64 1.76 1amoA1 LEU 389 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.81 1amoA1 LEU 389 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1amoA1 ALA 390 H -0.15 0.29 -0.74 -0.55 8.40 7.26 1amoA1 ALA 390 HA -0.23 -0.02 0.34 -0.75 4.34 3.68 1amoA1 ALA 390 HB3 -0.83 0.08 0.02 -0.04 1.41 0.64 1amoA1 GLN 391 H -0.26 0.35 -0.38 -0.55 8.47 7.62 1amoA1 GLN 391 HA -0.18 0.06 0.42 -0.75 4.36 3.91 1amoA1 GLN 391 HB2 -0.29 -0.04 0.06 -0.04 2.15 1.84 1amoA1 GLN 391 HB3 -0.18 0.00 0.08 -0.04 2.02 1.88 1amoA1 GLN 391 HG2 -0.54 0.34 0.13 -0.04 2.40 2.28 1amoA1 GLN 391 HG3 -1.64 -0.05 -0.17 -0.04 2.39 0.49 1amoA1 GLN 391 HE21 0.23 -0.07 0.02 -0.04 6.97 7.12 1amoA1 GLN 391 HE22 0.09 0.30 0.08 -0.04 7.69 8.12 1amoA1 TYR 392 H -0.17 0.39 -0.48 -0.55 8.29 7.48 1amoA1 TYR 392 HA -0.00 0.13 0.49 -0.75 4.56 4.42 1amoA1 TYR 392 HB2 -0.01 0.18 0.03 -0.04 3.06 3.23 1amoA1 TYR 392 HB3 0.01 -0.08 -0.11 -0.04 2.98 2.76 1amoA1 TYR 392 HD2 0.01 0.03 0.02 -0.04 7.15 7.17 1amoA1 TYR 392 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.82 1amoA1 ALA 393 H -0.06 0.38 -0.51 -0.55 8.40 7.66 1amoA1 ALA 393 HA 0.01 0.03 0.36 -0.75 4.34 3.98 1amoA1 ALA 393 HB3 -0.11 0.00 -0.05 -0.04 1.41 1.21 1amoA1 SER 394 H 0.00 0.20 0.12 -0.55 8.46 8.24 1amoA1 SER 394 HA -0.01 0.17 0.49 -0.75 4.49 4.38 1amoA1 SER 394 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 1amoA1 SER 394 HB3 0.01 0.12 0.10 -0.04 3.93 4.12 1amoA1 GLU 395 H -0.03 0.01 -0.02 -0.55 8.60 8.02 1amoA1 GLU 395 HA -0.04 0.19 0.57 -0.75 4.29 4.26 1amoA1 GLU 395 HB2 -0.05 -0.08 0.13 -0.04 2.09 2.05 1amoA1 GLU 395 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 1amoA1 GLU 395 HG2 -0.01 0.01 0.04 -0.04 2.34 2.35 1amoA1 GLU 395 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1amoA1 PRO 396 HA -0.08 0.17 0.37 -0.51 4.44 4.38 1amoA1 PRO 396 HB2 -0.07 0.02 -0.02 -0.04 2.28 2.17 1amoA1 PRO 396 HB3 -0.05 0.12 0.12 -0.04 2.02 2.17 1amoA1 PRO 396 HG2 -0.06 -0.12 0.12 -0.04 2.03 1.93 1amoA1 PRO 396 HG3 -0.04 0.09 0.10 -0.04 2.03 2.14 1amoA1 PRO 396 HD2 -0.04 0.03 0.29 -0.04 3.68 3.91 1amoA1 PRO 396 HD3 -0.04 0.33 0.29 -0.04 3.65 4.19 1amoA1 SER 397 H -0.10 0.14 -0.16 -0.55 8.46 7.79 1amoA1 SER 397 HA -0.23 0.09 0.40 -0.75 4.49 4.00 1amoA1 SER 397 HB2 -0.14 0.06 -0.04 -0.04 3.95 3.79 1amoA1 SER 397 HB3 -0.10 0.04 0.07 -0.04 3.93 3.90 1amoA1 GLU 398 H -0.18 0.14 -0.25 -0.55 8.60 7.76 1amoA1 GLU 398 HA -0.42 0.09 0.50 -0.75 4.29 3.70 1amoA1 GLU 398 HB2 -0.23 0.08 0.05 -0.04 2.09 1.95 1amoA1 GLU 398 HB3 -0.68 0.06 0.02 -0.04 1.99 1.35 1amoA1 GLU 398 HG2 -0.13 0.07 0.02 -0.04 2.34 2.26 1amoA1 GLU 398 HG3 -0.10 -0.10 0.02 -0.04 2.34 2.13 1amoA1 GLN 399 H -0.20 0.45 -0.14 -0.55 8.47 8.03 1amoA1 GLN 399 HA -0.24 0.09 0.43 -0.75 4.36 3.88 1amoA1 GLN 399 HB2 -0.13 0.16 -0.03 -0.04 2.15 2.11 1amoA1 GLN 399 HB3 -0.12 -0.00 0.13 -0.04 2.02 1.98 1amoA1 GLN 399 HG2 -0.10 -0.13 -0.18 -0.04 2.40 1.95 1amoA1 GLN 399 HG3 -0.22 0.40 0.09 -0.04 2.39 2.62 1amoA1 GLN 399 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.85 1amoA1 GLN 399 HE22 0.04 -0.06 -0.08 -0.04 7.69 7.54 1amoA1 GLU 400 H -0.20 0.54 -0.25 -0.55 8.60 8.15 1amoA1 GLU 400 HA -0.01 0.05 0.36 -0.75 4.29 3.94 1amoA1 GLU 400 HB2 -0.22 0.13 0.11 -0.04 2.09 2.07 1amoA1 GLU 400 HB3 -0.11 -0.08 -0.05 -0.04 1.99 1.71 1amoA1 GLU 400 HG2 -0.07 0.09 0.02 -0.04 2.34 2.34 1amoA1 GLU 400 HG3 -0.07 -0.05 -0.01 -0.04 2.34 2.17 1amoA1 HIS 401 H -0.27 0.31 -0.31 -0.55 8.41 7.59 1amoA1 HIS 401 HA -0.06 -0.02 0.47 -0.75 4.63 4.26 1amoA1 HIS 401 HB2 -0.34 0.14 0.19 -0.04 3.26 3.22 1amoA1 HIS 401 HB3 -0.12 -0.03 0.01 -0.04 3.20 3.02 1amoA1 HIS 401 HD2 -0.06 -0.07 -0.04 -0.04 6.97 6.76 1amoA1 HIS 401 HE1 -0.07 -0.04 -0.03 -0.04 7.75 7.56 1amoA1 LEU 402 H -0.15 0.54 -0.18 -0.55 8.37 8.04 1amoA1 LEU 402 HA 0.07 -0.03 0.32 -0.75 4.35 3.96 1amoA1 LEU 402 HB2 -0.28 0.18 0.15 -0.04 1.64 1.65 1amoA1 LEU 402 HB3 -0.12 0.22 0.00 -0.04 1.64 1.70 1amoA1 LEU 402 HG -0.23 0.13 0.01 -0.04 1.64 1.52 1amoA1 LEU 402 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1amoA1 LEU 402 HD23 0.24 -0.03 -0.07 -0.04 0.89 1.00 1amoA1 HIS 403 H -0.13 0.38 -0.22 -0.55 8.41 7.89 1amoA1 HIS 403 HA -0.44 0.08 0.49 -0.75 4.63 4.00 1amoA1 HIS 403 HB2 -0.14 0.04 0.12 -0.04 3.26 3.25 1amoA1 HIS 403 HB3 -0.08 -0.07 -0.03 -0.04 3.20 2.98 1amoA1 HIS 403 HD2 -0.17 -0.05 -0.13 -0.04 6.97 6.58 1amoA1 HIS 403 HE1 -0.48 0.06 -0.01 -0.04 7.75 7.28 1amoA1 LYS 404 H 0.10 0.41 -0.34 -0.55 8.42 8.03 1amoA1 LYS 404 HA 0.14 0.11 0.73 -0.75 4.32 4.55 1amoA1 LYS 404 HB2 0.12 0.13 0.14 -0.04 1.87 2.22 1amoA1 LYS 404 HB3 0.10 -0.24 0.06 -0.04 1.79 1.67 1amoA1 LYS 404 HG2 0.07 -0.04 -0.00 -0.04 1.46 1.45 1amoA1 LYS 404 HG3 0.06 0.32 0.03 -0.04 1.46 1.83 1amoA1 LYS 404 HD2 0.07 -0.15 -0.01 -0.04 1.69 1.55 1amoA1 LYS 404 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 1amoA1 LYS 404 HE2 0.16 0.07 -0.19 -0.04 2.99 2.99 1amoA1 LYS 404 HE3 0.16 -0.00 -0.06 -0.04 2.99 3.04 1amoA1 MET 405 H 0.13 0.50 -0.14 -0.55 8.47 8.41 1amoA1 MET 405 HA 0.14 0.24 0.43 -0.75 4.52 4.57 1amoA1 MET 405 HB2 0.15 0.15 0.05 -0.04 2.15 2.45 1amoA1 MET 405 HB3 0.17 -0.11 0.05 -0.04 2.03 2.09 1amoA1 MET 405 HG2 0.20 -0.11 -0.04 -0.04 2.63 2.64 1amoA1 MET 405 HG3 0.14 0.33 0.05 -0.04 2.56 3.04 1amoA1 MET 405 HE3 0.20 -0.00 -0.27 -0.04 2.10 1.98 1amoA1 ALA 406 H 0.17 0.20 -0.84 -0.55 8.40 7.39 1amoA1 ALA 406 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1amoA1 ALA 406 HB3 0.17 0.06 -0.02 -0.04 1.41 1.58 1amoA1 SER 407 H 0.09 0.49 -0.44 -0.55 8.46 8.06 1amoA1 SER 407 HA 0.05 0.04 0.44 -0.75 4.49 4.27 1amoA1 SER 407 HB2 0.08 -0.16 0.03 -0.04 3.95 3.86 1amoA1 SER 407 HB3 0.06 0.04 0.18 -0.04 3.93 4.16 1amoA1 SER 408 H 0.04 0.17 0.17 -0.55 8.46 8.29 1amoA1 SER 408 HA 0.06 0.13 0.59 -0.75 4.49 4.52 1amoA1 SER 408 HB2 0.05 -0.04 0.09 -0.04 3.95 4.01 1amoA1 SER 408 HB3 0.03 0.10 -0.01 -0.04 3.93 4.01 1amoA1 SER 409 H 0.06 0.21 -0.20 -0.55 8.46 7.98 1amoA1 SER 409 HA 0.07 0.10 0.40 -0.75 4.49 4.30 1amoA1 SER 409 HB2 0.05 -0.06 0.11 -0.04 3.95 4.01 1amoA1 SER 409 HB3 0.05 0.19 -0.09 -0.04 3.93 4.04 1amoA1 GLY 410 H 0.05 0.16 0.12 -0.55 8.43 8.22 1amoA1 GLY 410 HA2 0.04 0.11 0.36 -0.51 4.01 4.01 1amoA1 GLY 410 HA3 0.05 0.17 0.68 -0.51 4.01 4.40 1amoA1 GLU 411 H 0.05 0.24 0.17 -0.55 8.60 8.51 1amoA1 GLU 411 HA 0.05 0.07 0.45 -0.75 4.29 4.10 1amoA1 GLU 411 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 1amoA1 GLU 411 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 1amoA1 GLU 411 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 1amoA1 GLU 411 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 1amoA1 GLY 412 H 0.07 0.12 -0.26 -0.55 8.43 7.81 1amoA1 GLY 412 HA2 0.09 0.06 0.30 -0.51 4.01 3.95 1amoA1 GLY 412 HA3 0.09 0.30 0.22 -0.51 4.01 4.11 1amoA1 LYS 413 H 0.09 0.14 -0.48 -0.55 8.42 7.62 1amoA1 LYS 413 HA 0.17 0.23 0.40 -0.75 4.32 4.36 1amoA1 LYS 413 HB2 0.10 0.08 -0.35 -0.04 1.87 1.66 1amoA1 LYS 413 HB3 0.09 0.06 -0.21 -0.04 1.79 1.69 1amoA1 LYS 413 HG2 0.12 -0.07 -0.30 -0.04 1.46 1.18 1amoA1 LYS 413 HG3 0.16 0.02 -0.05 -0.04 1.46 1.55 1amoA1 LYS 413 HD2 0.09 0.19 -0.61 -0.04 1.69 1.32 1amoA1 LYS 413 HD3 0.08 -0.11 -0.13 -0.04 1.68 1.48 1amoA1 LYS 413 HE2 0.09 -0.06 -0.06 -0.04 2.99 2.92 1amoA1 LYS 413 HE3 0.12 -0.07 -0.04 -0.04 2.99 2.96 1amoA1 GLU 414 H 0.09 0.26 -0.32 -0.55 8.60 8.08 1amoA1 GLU 414 HA 0.08 0.02 0.36 -0.75 4.29 4.01 1amoA1 GLU 414 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 1amoA1 GLU 414 HB3 0.05 0.07 -0.05 -0.04 1.99 2.02 1amoA1 GLU 414 HG2 0.04 0.00 -0.03 -0.04 2.34 2.32 1amoA1 GLU 414 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 1amoA1 LEU 415 H 0.09 0.59 -0.21 -0.55 8.37 8.28 1amoA1 LEU 415 HA 0.08 -0.01 0.47 -0.75 4.35 4.13 1amoA1 LEU 415 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 1amoA1 LEU 415 HB3 0.05 0.12 0.09 -0.04 1.64 1.86 1amoA1 LEU 415 HG -0.06 -0.02 -0.11 -0.04 1.64 1.41 1amoA1 LEU 415 HD13 -0.29 -0.02 0.04 -0.04 0.93 0.62 1amoA1 LEU 415 HD23 -0.40 0.02 -0.02 -0.04 0.89 0.45 1amoA1 TYR 416 H 0.25 0.43 -0.28 -0.55 8.29 8.14 1amoA1 TYR 416 HA 0.19 0.06 0.41 -0.75 4.56 4.46 1amoA1 TYR 416 HB2 0.13 0.14 0.20 -0.04 3.06 3.49 1amoA1 TYR 416 HB3 0.11 0.09 0.22 -0.04 2.98 3.35 1amoA1 TYR 416 HD2 0.14 0.03 -0.01 -0.04 7.15 7.26 1amoA1 TYR 416 HE2 0.13 0.08 -0.06 -0.04 6.85 6.95 1amoA1 LEU 417 H 0.15 0.53 -0.05 -0.55 8.37 8.45 1amoA1 LEU 417 HA -0.20 -0.07 0.39 -0.75 4.35 3.72 1amoA1 LEU 417 HB2 0.06 0.12 0.11 -0.04 1.64 1.89 1amoA1 LEU 417 HB3 0.02 -0.05 0.07 -0.04 1.64 1.63 1amoA1 LEU 417 HG 0.18 0.18 0.13 -0.04 1.64 2.09 1amoA1 LEU 417 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.95 1amoA1 LEU 417 HD23 0.04 -0.04 0.03 -0.04 0.89 0.88 1amoA1 SER 418 H 0.08 0.37 -0.43 -0.55 8.46 7.93 1amoA1 SER 418 HA 0.03 0.05 0.58 -0.75 4.49 4.39 1amoA1 SER 418 HB2 0.12 0.00 0.18 -0.04 3.95 4.21 1amoA1 SER 418 HB3 0.09 -0.02 -0.02 -0.04 3.93 3.94 1amoA1 TRP 419 H 0.27 0.48 0.13 -0.55 7.97 8.31 1amoA1 TRP 419 HA -0.04 0.04 0.42 -0.75 4.62 4.29 1amoA1 TRP 419 HB2 -0.02 -0.07 0.18 -0.04 3.23 3.28 1amoA1 TRP 419 HB3 -0.00 0.08 0.03 -0.04 3.23 3.30 1amoA1 TRP 419 HD1 -0.05 -0.04 0.02 -0.04 7.22 7.10 1amoA1 TRP 419 HE1 -0.11 0.01 0.01 -0.04 10.20 10.08 1amoA1 TRP 419 HE3 -0.00 0.00 -0.20 -0.04 7.59 7.36 1amoA1 TRP 419 HZ2 -0.45 0.09 -0.02 -0.04 7.44 7.03 1amoA1 TRP 419 HZ3 -0.16 -0.01 -0.09 -0.04 7.13 6.83 1amoA1 TRP 419 HH2 -1.29 0.10 -0.14 -0.04 7.19 5.81 1amoA1 VAL 420 H 0.08 0.39 -0.27 -0.55 8.24 7.89 1amoA1 VAL 420 HA -0.12 0.18 1.03 -0.75 4.13 4.47 1amoA1 VAL 420 HB -0.04 0.06 0.18 -0.04 2.12 2.27 1amoA1 VAL 420 HG13 0.10 0.04 -0.11 -0.04 0.97 0.96 1amoA1 VAL 420 HG23 0.39 0.00 -0.14 -0.04 0.95 1.16 1amoA1 VAL 421 H -0.32 0.39 0.09 -0.55 8.24 7.85 1amoA1 VAL 421 HA -0.11 0.03 0.36 -0.75 4.13 3.66 1amoA1 VAL 421 HB -0.16 0.11 0.28 -0.04 2.12 2.31 1amoA1 VAL 421 HG13 -0.05 -0.02 -0.02 -0.04 0.97 0.84 1amoA1 VAL 421 HG23 -0.54 0.01 -0.01 -0.04 0.95 0.37 1amoA1 GLU 422 H -0.07 0.70 0.13 -0.55 8.60 8.81 1amoA1 GLU 422 HA -0.03 -0.02 0.47 -0.75 4.29 3.96 1amoA1 GLU 422 HB2 -0.02 0.32 0.44 -0.04 2.09 2.79 1amoA1 GLU 422 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1amoA1 GLU 422 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 1amoA1 GLU 422 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1amoA1 ALA 423 H -0.07 0.29 -0.41 -0.55 8.40 7.67 1amoA1 ALA 423 HA -0.07 -0.11 0.41 -0.75 4.34 3.82 1amoA1 ALA 423 HB3 -0.20 0.07 -0.13 -0.04 1.41 1.11 1amoA1 ARG 424 H -0.08 0.35 -0.70 -0.55 8.46 7.49 1amoA1 ARG 424 HA -0.05 0.11 0.31 -0.75 4.34 3.96 1amoA1 ARG 424 HB2 0.03 -0.05 -0.05 -0.04 1.90 1.79 1amoA1 ARG 424 HB3 0.05 -0.09 0.14 -0.04 1.80 1.86 1amoA1 ARG 424 HG2 0.00 0.37 0.08 -0.04 1.67 2.08 1amoA1 ARG 424 HG3 0.05 0.03 -0.09 -0.04 1.67 1.62 1amoA1 ARG 424 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1amoA1 ARG 424 HD3 0.29 -0.10 -0.01 -0.04 3.22 3.36 1amoA1 ARG 425 H -0.19 0.36 -0.08 -0.55 8.46 8.00 1amoA1 ARG 425 HA -0.40 0.02 0.74 -0.75 4.34 3.95 1amoA1 ARG 425 HB2 -0.35 0.04 0.25 -0.04 1.90 1.79 1amoA1 ARG 425 HB3 -0.38 -0.04 0.01 -0.04 1.80 1.35 1amoA1 ARG 425 HG2 -0.49 -0.07 -0.01 -0.04 1.67 1.07 1amoA1 ARG 425 HG3 -0.55 0.03 -0.06 -0.04 1.67 1.05 1amoA1 ARG 425 HD2 -1.86 0.15 0.03 -0.04 3.22 1.50 1amoA1 ARG 425 HD3 -1.04 -0.08 -0.16 -0.04 3.22 1.90 1amoA1 HIS 426 H -0.71 0.08 0.12 -0.55 8.41 7.36 1amoA1 HIS 426 HA -0.01 0.25 0.46 -0.75 4.63 4.58 1amoA1 HIS 426 HB2 -0.02 0.09 0.18 -0.04 3.26 3.46 1amoA1 HIS 426 HB3 -0.02 0.52 0.15 -0.04 3.20 3.81 1amoA1 HIS 426 HD2 -0.05 -0.02 0.09 -0.04 6.97 6.95 1amoA1 HIS 426 HE1 -0.07 0.03 -0.03 -0.04 7.75 7.64 1amoA1 ILE 427 H 0.10 0.27 0.01 -0.55 8.25 8.07 1amoA1 ILE 427 HA 0.08 0.09 0.31 -0.75 4.18 3.90 1amoA1 ILE 427 HB 0.04 0.05 0.08 -0.04 1.89 2.02 1amoA1 ILE 427 HG12 0.01 0.03 -0.06 -0.04 1.49 1.42 1amoA1 ILE 427 HG13 0.02 0.02 -0.25 -0.04 1.21 0.96 1amoA1 ILE 427 HG23 -0.04 0.04 0.07 -0.04 0.93 0.97 1amoA1 ILE 427 HD13 0.06 -0.00 -0.03 -0.04 0.88 0.87 1amoA1 LEU 428 H -0.01 0.15 -0.13 -0.55 8.37 7.84 1amoA1 LEU 428 HA 0.02 0.12 0.27 -0.75 4.35 4.00 1amoA1 LEU 428 HB2 -0.11 0.04 0.08 -0.04 1.64 1.60 1amoA1 LEU 428 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.51 1amoA1 LEU 428 HG 0.03 0.02 -0.18 -0.04 1.64 1.46 1amoA1 LEU 428 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 1amoA1 LEU 428 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 1amoA1 ALA 429 H 0.37 0.08 -0.35 -0.55 8.40 7.96 1amoA1 ALA 429 HA -0.04 0.04 0.35 -0.75 4.34 3.94 1amoA1 ALA 429 HB3 -0.29 0.03 0.08 -0.04 1.41 1.20 1amoA1 ILE 430 H -0.03 0.53 -0.15 -0.55 8.25 8.04 1amoA1 ILE 430 HA -0.13 -0.01 0.27 -0.75 4.18 3.56 1amoA1 ILE 430 HB 0.11 0.17 0.08 -0.04 1.89 2.21 1amoA1 ILE 430 HG12 -0.04 0.14 -0.13 -0.04 1.49 1.42 1amoA1 ILE 430 HG13 0.11 -0.07 -0.16 -0.04 1.21 1.05 1amoA1 ILE 430 HG23 0.35 -0.01 -0.14 -0.04 0.93 1.08 1amoA1 ILE 430 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.85 1amoA1 LEU 431 H 0.07 0.43 -0.35 -0.55 8.37 7.97 1amoA1 LEU 431 HA 0.14 0.08 0.33 -0.75 4.35 4.15 1amoA1 LEU 431 HB2 0.04 0.07 0.05 -0.04 1.64 1.76 1amoA1 LEU 431 HB3 0.05 0.09 -0.01 -0.04 1.64 1.72 1amoA1 LEU 431 HG 0.05 0.17 -0.08 -0.04 1.64 1.75 1amoA1 LEU 431 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.77 1amoA1 LEU 431 HD23 0.07 0.02 -0.09 -0.04 0.89 0.84 1amoA1 GLN 432 H 0.03 0.40 -0.14 -0.55 8.47 8.21 1amoA1 GLN 432 HA 0.05 0.08 0.53 -0.75 4.36 4.27 1amoA1 GLN 432 HB2 -0.01 0.05 0.17 -0.04 2.15 2.31 1amoA1 GLN 432 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 1amoA1 GLN 432 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 1amoA1 GLN 432 HG3 0.02 0.12 -0.00 -0.04 2.39 2.48 1amoA1 GLN 432 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.81 1amoA1 GLN 432 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1amoA1 ASP 433 H 0.01 0.62 -0.09 -0.55 8.40 8.39 1amoA1 ASP 433 HA 0.09 0.06 0.56 -0.75 4.63 4.59 1amoA1 ASP 433 HB2 -0.12 0.06 0.01 -0.04 2.71 2.62 1amoA1 ASP 433 HB3 0.29 -0.09 0.11 -0.04 2.70 2.98 1amoA1 TYR 434 H 0.21 0.30 -0.65 -0.55 8.29 7.60 1amoA1 TYR 434 HA 0.12 0.04 0.69 -0.75 4.56 4.66 1amoA1 TYR 434 HB2 0.20 0.32 0.13 -0.04 3.06 3.66 1amoA1 TYR 434 HB3 0.10 -0.22 0.13 -0.04 2.98 2.95 1amoA1 TYR 434 HD2 0.16 0.05 0.10 -0.04 7.15 7.42 1amoA1 TYR 434 HE2 -0.12 -0.04 -0.04 -0.04 6.85 6.61 1amoA1 PRO 435 HA 0.09 0.24 0.37 -0.51 4.44 4.63 1amoA1 PRO 435 HB2 0.07 -0.09 -0.02 -0.04 2.28 2.19 1amoA1 PRO 435 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 1amoA1 PRO 435 HG2 0.09 -0.04 0.03 -0.04 2.03 2.07 1amoA1 PRO 435 HG3 0.09 0.19 0.05 -0.04 2.03 2.32 1amoA1 PRO 435 HD2 0.17 -0.03 0.06 -0.04 3.68 3.85 1amoA1 PRO 435 HD3 0.20 0.23 -0.41 -0.04 3.65 3.62 1amoA1 SER 436 H 0.09 -0.03 -0.47 -0.55 8.46 7.50 1amoA1 SER 436 HA 0.03 0.09 0.56 -0.75 4.49 4.42 1amoA1 SER 436 HB2 -0.02 0.08 0.06 -0.04 3.95 4.03 1amoA1 SER 436 HB3 -0.01 -0.32 0.18 -0.04 3.93 3.74 1amoA1 LEU 437 H 0.10 0.25 -0.08 -0.55 8.37 8.09 1amoA1 LEU 437 HA 0.09 0.02 0.21 -0.75 4.35 3.92 1amoA1 LEU 437 HB2 0.16 0.23 0.17 -0.04 1.64 2.16 1amoA1 LEU 437 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.63 1amoA1 LEU 437 HG 0.18 -0.04 -0.11 -0.04 1.64 1.63 1amoA1 LEU 437 HD13 0.11 -0.02 -0.19 -0.04 0.93 0.79 1amoA1 LEU 437 HD23 0.03 -0.04 -0.12 -0.04 0.89 0.72 1amoA1 ARG 438 H 0.08 0.33 0.21 -0.55 8.46 8.52 1amoA1 ARG 438 HA -0.00 0.16 0.77 -0.75 4.34 4.52 1amoA1 ARG 438 HB2 0.03 -0.04 0.25 -0.04 1.90 2.10 1amoA1 ARG 438 HB3 0.00 -0.03 0.18 -0.04 1.80 1.91 1amoA1 ARG 438 HG2 0.04 0.22 -0.25 -0.04 1.67 1.63 1amoA1 ARG 438 HG3 0.02 -0.14 0.04 -0.04 1.67 1.55 1amoA1 ARG 438 HD2 0.02 -0.12 0.01 -0.04 3.22 3.09 1amoA1 ARG 438 HD3 0.01 0.02 0.07 -0.04 3.22 3.27 1amoA1 PRO 439 HA -0.77 0.11 0.50 -0.51 4.44 3.77 1amoA1 PRO 439 HB2 -0.46 0.02 -0.01 -0.04 2.28 1.80 1amoA1 PRO 439 HB3 -0.36 0.00 0.06 -0.04 2.02 1.68 1amoA1 PRO 439 HG2 -0.13 -0.01 -0.13 -0.04 2.03 1.72 1amoA1 PRO 439 HG3 -0.06 -0.01 -0.07 -0.04 2.03 1.85 1amoA1 PRO 439 HD2 -0.03 0.23 -0.19 -0.04 3.68 3.65 1amoA1 PRO 439 HD3 0.02 0.02 -0.21 -0.04 3.65 3.44 1amoA1 PRO 440 HA -0.14 0.17 0.60 -0.51 4.44 4.56 1amoA1 PRO 440 HB2 -0.05 -0.25 0.09 -0.04 2.28 2.03 1amoA1 PRO 440 HB3 -0.05 0.05 0.13 -0.04 2.02 2.10 1amoA1 PRO 440 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 1amoA1 PRO 440 HG3 -0.08 0.15 0.08 -0.04 2.03 2.15 1amoA1 PRO 440 HD2 -0.72 0.02 0.20 -0.04 3.68 3.14 1amoA1 PRO 440 HD3 -1.23 0.21 0.22 -0.04 3.65 2.81 1amoA1 ILE 441 H -0.19 0.23 0.14 -0.55 8.25 7.88 1amoA1 ILE 441 HA -0.16 0.14 0.30 -0.75 4.18 3.71 1amoA1 ILE 441 HB -0.29 0.12 0.06 -0.04 1.89 1.73 1amoA1 ILE 441 HG12 -0.30 -0.04 -0.06 -0.04 1.49 1.05 1amoA1 ILE 441 HG13 -0.17 0.05 -0.02 -0.04 1.21 1.02 1amoA1 ILE 441 HG23 -1.02 0.00 -0.07 -0.04 0.93 -0.21 1amoA1 ILE 441 HD13 -0.29 0.01 -0.13 -0.04 0.88 0.42 1amoA1 ASP 442 H -0.09 0.09 -0.25 -0.55 8.40 7.60 1amoA1 ASP 442 HA 0.21 0.12 0.34 -0.75 4.63 4.54 1amoA1 ASP 442 HB2 0.15 0.06 -0.08 -0.04 2.71 2.79 1amoA1 ASP 442 HB3 0.21 -0.00 0.00 -0.04 2.70 2.87 1amoA1 HIS 443 H 0.09 0.14 -0.25 -0.55 8.41 7.85 1amoA1 HIS 443 HA 0.08 0.10 0.41 -0.75 4.63 4.46 1amoA1 HIS 443 HB2 0.03 -0.04 0.08 -0.04 3.26 3.29 1amoA1 HIS 443 HB3 -0.06 0.11 0.01 -0.04 3.20 3.21 1amoA1 HIS 443 HD2 0.12 -0.06 0.07 -0.04 6.97 7.05 1amoA1 HIS 443 HE1 0.18 0.07 -0.03 -0.04 7.75 7.93 1amoA1 LEU 444 H 0.00 0.35 -0.35 -0.55 8.37 7.83 1amoA1 LEU 444 HA -0.04 0.04 0.39 -0.75 4.35 4.00 1amoA1 LEU 444 HB2 -0.08 0.10 -0.04 -0.04 1.64 1.58 1amoA1 LEU 444 HB3 -0.04 0.08 0.04 -0.04 1.64 1.68 1amoA1 LEU 444 HG -0.02 -0.03 -0.14 -0.04 1.64 1.41 1amoA1 LEU 444 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1amoA1 LEU 444 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.69 1amoA1 CYS 445 H 0.08 0.49 -0.21 -0.55 8.50 8.31 1amoA1 CYS 445 HA 0.07 0.01 0.25 -0.75 4.58 4.16 1amoA1 CYS 445 HB2 0.28 0.07 0.01 -0.04 2.97 3.28 1amoA1 CYS 445 HB3 0.35 -0.02 -0.01 -0.04 2.97 3.25 1amoA1 GLU 446 H 0.14 0.14 -0.82 -0.55 8.60 7.51 1amoA1 GLU 446 HA 0.03 0.11 0.63 -0.75 4.29 4.31 1amoA1 GLU 446 HB2 0.14 -0.01 -0.02 -0.04 2.09 2.16 1amoA1 GLU 446 HB3 0.28 0.11 0.07 -0.04 1.99 2.40 1amoA1 GLU 446 HG2 0.25 0.04 -0.32 -0.04 2.34 2.26 1amoA1 GLU 446 HG3 0.23 -0.01 -0.09 -0.04 2.34 2.43 1amoA1 LEU 447 H 0.08 0.35 -0.05 -0.55 8.37 8.21 1amoA1 LEU 447 HA 0.09 0.04 0.47 -0.75 4.35 4.20 1amoA1 LEU 447 HB2 -0.00 0.06 0.12 -0.04 1.64 1.78 1amoA1 LEU 447 HB3 0.03 -0.17 -0.02 -0.04 1.64 1.45 1amoA1 LEU 447 HG -0.03 0.10 0.01 -0.04 1.64 1.68 1amoA1 LEU 447 HD13 -0.28 -0.01 -0.07 -0.04 0.93 0.52 1amoA1 LEU 447 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.85 1amoA1 LEU 448 H 0.05 0.45 -0.12 -0.55 8.37 8.21 1amoA1 LEU 448 HA 0.04 -0.04 0.45 -0.75 4.35 4.05 1amoA1 LEU 448 HB2 0.03 0.10 0.03 -0.04 1.64 1.76 1amoA1 LEU 448 HB3 0.01 0.01 -0.12 -0.04 1.64 1.49 1amoA1 LEU 448 HG 0.01 0.13 0.03 -0.04 1.64 1.77 1amoA1 LEU 448 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1amoA1 LEU 448 HD23 -0.02 -0.05 -0.18 -0.04 0.89 0.60 1amoA1 PRO 449 HA 0.03 0.12 0.49 -0.51 4.44 4.57 1amoA1 PRO 449 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1amoA1 PRO 449 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1amoA1 PRO 449 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 1amoA1 PRO 449 HG3 0.04 -0.04 0.04 -0.04 2.03 2.03 1amoA1 PRO 449 HD2 0.04 0.12 0.25 -0.04 3.68 4.04 1amoA1 PRO 449 HD3 0.05 0.13 0.21 -0.04 3.65 4.00 1amoA1 ARG 450 H 0.01 0.05 0.14 -0.55 8.46 8.11 1amoA1 ARG 450 HA 0.02 0.27 0.73 -0.75 4.34 4.60 1amoA1 ARG 450 HB2 0.02 -0.19 0.07 -0.04 1.90 1.76 1amoA1 ARG 450 HB3 0.04 0.15 0.01 -0.04 1.80 1.96 1amoA1 ARG 450 HG2 0.04 -0.05 0.02 -0.04 1.67 1.65 1amoA1 ARG 450 HG3 0.02 -0.06 0.07 -0.04 1.67 1.66 1amoA1 ARG 450 HD2 0.06 0.35 0.11 -0.04 3.22 3.69 1amoA1 ARG 450 HD3 0.15 0.07 -0.05 -0.04 3.22 3.35 1amoA1 LEU 451 H 0.02 0.50 -0.22 -0.55 8.37 8.13 1amoA1 LEU 451 HA 0.01 -0.16 0.29 -0.75 4.35 3.73 1amoA1 LEU 451 HB2 -0.03 0.12 -0.55 -0.04 1.64 1.13 1amoA1 LEU 451 HB3 0.01 0.18 -0.19 -0.04 1.64 1.60 1amoA1 LEU 451 HG -0.03 0.16 -0.22 -0.04 1.64 1.51 1amoA1 LEU 451 HD13 -0.05 -0.08 -0.03 -0.04 0.93 0.73 1amoA1 LEU 451 HD23 -0.14 0.03 -0.21 -0.04 0.89 0.53 1amoA1 GLN 452 H 0.03 -0.03 0.17 -0.55 8.47 8.10 1amoA1 GLN 452 HA 0.12 0.19 0.59 -0.75 4.36 4.50 1amoA1 GLN 452 HB2 0.03 -0.07 0.04 -0.04 2.15 2.11 1amoA1 GLN 452 HB3 0.06 -0.09 0.19 -0.04 2.02 2.13 1amoA1 GLN 452 HG2 0.03 0.06 0.11 -0.04 2.40 2.56 1amoA1 GLN 452 HG3 0.04 -0.01 0.09 -0.04 2.39 2.46 1amoA1 GLN 452 HE21 0.02 -0.10 -0.13 -0.04 6.97 6.71 1amoA1 GLN 452 HE22 0.02 0.24 0.01 -0.04 7.69 7.91 1amoA1 ALA 453 H 0.00 0.07 0.17 -0.55 8.40 8.10 1amoA1 ALA 453 HA -0.15 0.35 0.91 -0.75 4.34 4.69 1amoA1 ALA 453 HB3 -0.60 -0.03 -0.06 -0.04 1.41 0.67 1amoA1 ARG 454 H -0.19 0.50 0.35 -0.55 8.46 8.57 1amoA1 ARG 454 HA -0.23 0.08 0.86 -0.75 4.34 4.30 1amoA1 ARG 454 HB2 -0.01 0.04 0.16 -0.04 1.90 2.05 1amoA1 ARG 454 HB3 -0.34 0.04 0.05 -0.04 1.80 1.51 1amoA1 ARG 454 HG2 -0.04 -0.09 0.05 -0.04 1.67 1.56 1amoA1 ARG 454 HG3 -0.08 0.05 -0.05 -0.04 1.67 1.55 1amoA1 ARG 454 HD2 -0.03 0.15 0.10 -0.04 3.22 3.40 1amoA1 ARG 454 HD3 0.01 -0.31 0.08 -0.04 3.22 2.97 1amoA1 TYR 455 H -0.23 0.08 0.20 -0.55 8.29 7.79 1amoA1 TYR 455 HA -0.35 0.33 0.84 -0.75 4.56 4.63 1amoA1 TYR 455 HB2 -0.42 -0.05 0.06 -0.04 3.06 2.61 1amoA1 TYR 455 HB3 -0.37 -0.01 -0.07 -0.04 2.98 2.48 1amoA1 TYR 455 HD2 -0.22 -0.03 -0.08 -0.04 7.15 6.78 1amoA1 TYR 455 HE2 -0.10 0.00 -0.06 -0.04 6.85 6.64 1amoA1 TYR 456 H -0.04 0.36 0.23 -0.55 8.29 8.29 1amoA1 TYR 456 HA -0.25 0.07 0.84 -0.75 4.56 4.46 1amoA1 TYR 456 HB2 -0.11 0.08 0.03 -0.04 3.06 3.02 1amoA1 TYR 456 HB3 -0.11 0.02 -0.01 -0.04 2.98 2.84 1amoA1 TYR 456 HD2 -0.13 0.11 -0.08 -0.04 7.15 7.00 1amoA1 TYR 456 HE2 -0.05 -0.03 -0.10 -0.04 6.85 6.62 1amoA1 SER 457 H -0.13 0.11 0.14 -0.55 8.46 8.04 1amoA1 SER 457 HA 0.03 0.11 0.51 -0.75 4.49 4.37 1amoA1 SER 457 HB2 -0.03 -0.07 0.18 -0.04 3.95 3.98 1amoA1 SER 457 HB3 -0.09 0.09 0.02 -0.04 3.93 3.90 1amoA1 ILE 458 H -0.07 0.51 0.35 -0.55 8.25 8.50 1amoA1 ILE 458 HA -0.07 0.18 0.47 -0.75 4.18 4.00 1amoA1 ILE 458 HB -0.05 -0.03 0.20 -0.04 1.89 1.97 1amoA1 ILE 458 HG12 -0.21 -0.01 -0.04 -0.04 1.49 1.19 1amoA1 ILE 458 HG13 -0.09 0.08 -0.03 -0.04 1.21 1.12 1amoA1 ILE 458 HG23 -0.22 -0.10 -0.06 -0.04 0.93 0.50 1amoA1 ILE 458 HD13 -0.34 -0.01 -0.14 -0.04 0.88 0.35 1amoA1 ALA 459 H -0.02 0.64 0.21 -0.55 8.40 8.69 1amoA1 ALA 459 HA -0.04 0.28 0.69 -0.75 4.34 4.52 1amoA1 ALA 459 HB3 0.08 -0.04 -0.07 -0.04 1.41 1.34 1amoA1 SER 460 H -0.05 0.21 -0.23 -0.55 8.46 7.85 1amoA1 SER 460 HA -0.12 0.20 0.64 -0.75 4.49 4.46 1amoA1 SER 460 HB2 -0.34 0.07 0.01 -0.04 3.95 3.65 1amoA1 SER 460 HB3 -1.07 0.04 -0.20 -0.04 3.93 2.66 1amoA1 SER 461 H 0.07 0.23 0.11 -0.55 8.46 8.31 1amoA1 SER 461 HA 0.03 0.16 0.96 -0.75 4.49 4.88 1amoA1 SER 461 HB2 -0.02 0.25 0.08 -0.04 3.95 4.22 1amoA1 SER 461 HB3 -0.08 -0.01 0.06 -0.04 3.93 3.86 1amoA1 SER 462 H -0.28 0.14 0.08 -0.55 8.46 7.87 1amoA1 SER 462 HA -0.52 0.21 0.10 -0.75 4.49 3.53 1amoA1 SER 462 HB2 -0.60 0.05 0.14 -0.04 3.95 3.49 1amoA1 SER 462 HB3 -1.38 0.04 -0.03 -0.04 3.93 2.52 1amoA1 LYS 463 H -0.40 -0.03 -0.37 -0.55 8.42 7.06 1amoA1 LYS 463 HA -0.52 0.22 0.63 -0.75 4.32 3.89 1amoA1 LYS 463 HB2 -1.01 -0.05 -0.00 -0.04 1.87 0.77 1amoA1 LYS 463 HB3 -2.06 0.08 0.07 -0.04 1.79 -0.15 1amoA1 LYS 463 HG2 -0.55 0.08 -0.03 -0.04 1.46 0.92 1amoA1 LYS 463 HG3 -0.46 -0.15 -0.03 -0.04 1.46 0.77 1amoA1 LYS 463 HD2 -0.51 -0.01 0.01 -0.04 1.69 1.14 1amoA1 LYS 463 HD3 -0.80 0.06 -0.00 -0.04 1.68 0.89 1amoA1 LYS 463 HE2 -0.08 0.07 -0.00 -0.04 2.99 2.94 1amoA1 LYS 463 HE3 -0.16 0.03 -0.01 -0.04 2.99 2.81 1amoA1 VAL 464 H -0.30 0.12 -0.28 -0.55 8.24 7.23 1amoA1 VAL 464 HA -0.28 0.26 0.88 -0.75 4.13 4.23 1amoA1 VAL 464 HB -0.24 0.02 0.07 -0.04 2.12 1.93 1amoA1 VAL 464 HG13 -0.13 0.01 -0.19 -0.04 0.97 0.61 1amoA1 VAL 464 HG23 -0.03 -0.04 -0.05 -0.04 0.95 0.80 1amoA1 HIS 465 H -0.12 0.26 -0.02 -0.55 8.41 7.99 1amoA1 HIS 465 HA -0.01 0.14 0.64 -0.75 4.63 4.65 1amoA1 HIS 465 HB2 -0.07 -0.03 0.04 -0.04 3.26 3.17 1amoA1 HIS 465 HB3 -0.00 -0.01 0.06 -0.04 3.20 3.21 1amoA1 HIS 465 HD2 0.09 -0.01 -0.04 -0.04 6.97 6.97 1amoA1 HIS 465 HE1 0.08 -0.02 -0.07 -0.04 7.75 7.69 1amoA1 PRO 466 HA -0.15 0.02 0.49 -0.51 4.44 4.29 1amoA1 PRO 466 HB2 -0.06 0.02 0.02 -0.04 2.28 2.22 1amoA1 PRO 466 HB3 -0.14 0.21 0.19 -0.04 2.02 2.23 1amoA1 PRO 466 HG2 -0.02 -0.07 0.02 -0.04 2.03 1.92 1amoA1 PRO 466 HG3 -0.07 0.06 -0.01 -0.04 2.03 1.98 1amoA1 PRO 466 HD2 -0.06 0.14 -0.20 -0.04 3.68 3.51 1amoA1 PRO 466 HD3 -0.15 0.14 -0.28 -0.04 3.65 3.32 1amoA1 ASN 467 H 0.05 0.10 -0.30 -0.55 8.53 7.84 1amoA1 ASN 467 HA 0.04 0.33 0.72 -0.75 4.76 5.09 1amoA1 ASN 467 HB2 0.04 -0.00 0.03 -0.04 2.88 2.90 1amoA1 ASN 467 HB3 0.02 -0.14 0.05 -0.04 2.79 2.68 1amoA1 ASN 467 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1amoA1 ASN 467 HD22 -0.01 0.20 0.03 -0.04 7.74 7.91 1amoA1 SER 468 H 0.18 0.54 -0.51 -0.55 8.46 8.12 1amoA1 SER 468 HA 0.03 0.21 0.67 -0.75 4.49 4.65 1amoA1 SER 468 HB2 0.13 0.00 -0.41 -0.04 3.95 3.63 1amoA1 SER 468 HB3 0.17 -0.05 -0.15 -0.04 3.93 3.87 1amoA1 VAL 469 H -0.04 0.61 0.16 -0.55 8.24 8.43 1amoA1 VAL 469 HA -0.34 0.11 0.80 -0.75 4.13 3.94 1amoA1 VAL 469 HB -0.15 0.01 0.02 -0.04 2.12 1.96 1amoA1 VAL 469 HG13 -0.22 -0.01 -0.23 -0.04 0.97 0.46 1amoA1 VAL 469 HG23 -0.48 0.01 -0.23 -0.04 0.95 0.20 1amoA1 HIS 470 H -0.08 0.09 0.03 -0.55 8.41 7.90 1amoA1 HIS 470 HA -0.23 0.36 0.96 -0.75 4.63 4.96 1amoA1 HIS 470 HB2 -0.07 -0.18 -0.27 -0.04 3.26 2.70 1amoA1 HIS 470 HB3 -0.08 0.07 -0.12 -0.04 3.20 3.03 1amoA1 HIS 470 HD2 -0.17 -0.11 -0.64 -0.04 6.97 6.01 1amoA1 HIS 470 HE1 -0.32 0.01 -0.11 -0.04 7.75 7.30 1amoA1 ILE 471 H -0.22 0.62 0.31 -0.55 8.25 8.41 1amoA1 ILE 471 HA -0.05 0.19 0.87 -0.75 4.18 4.43 1amoA1 ILE 471 HB -0.23 -0.02 0.04 -0.04 1.89 1.64 1amoA1 ILE 471 HG12 -0.10 0.04 -0.20 -0.04 1.49 1.19 1amoA1 ILE 471 HG13 -0.14 -0.01 -0.45 -0.04 1.21 0.57 1amoA1 ILE 471 HG23 -0.43 -0.02 -0.27 -0.04 0.93 0.17 1amoA1 ILE 471 HD13 -0.24 0.01 -0.18 -0.04 0.88 0.43 1amoA1 CYS 472 H 0.04 0.29 0.16 -0.55 8.50 8.44 1amoA1 CYS 472 HA 0.12 0.32 1.04 -0.75 4.58 5.31 1amoA1 CYS 472 HB2 0.30 0.04 0.01 -0.04 2.97 3.28 1amoA1 CYS 472 HB3 0.17 -0.02 0.20 -0.04 2.97 3.28 1amoA1 ALA 473 H 0.04 0.58 0.28 -0.55 8.40 8.75 1amoA1 ALA 473 HA 0.14 0.07 0.71 -0.75 4.34 4.50 1amoA1 ALA 473 HB3 -0.03 0.04 -0.14 -0.04 1.41 1.24 1amoA1 VAL 474 H 0.16 0.18 0.19 -0.55 8.24 8.22 1amoA1 VAL 474 HA 0.11 0.18 1.00 -0.75 4.13 4.66 1amoA1 VAL 474 HB 0.12 -0.07 0.05 -0.04 2.12 2.18 1amoA1 VAL 474 HG13 0.17 -0.01 0.10 -0.04 0.97 1.19 1amoA1 VAL 474 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 1amoA1 ALA 475 H 0.15 0.65 0.29 -0.55 8.40 8.95 1amoA1 ALA 475 HA 0.09 -0.07 0.54 -0.75 4.34 4.15 1amoA1 ALA 475 HB3 0.06 0.04 0.05 -0.04 1.41 1.52 1amoA1 VAL 476 H 0.11 0.02 0.24 -0.55 8.24 8.06 1amoA1 VAL 476 HA 0.13 0.12 0.60 -0.75 4.13 4.23 1amoA1 VAL 476 HB 0.13 -0.16 0.20 -0.04 2.12 2.25 1amoA1 VAL 476 HG13 0.25 0.01 -0.14 -0.04 0.97 1.05 1amoA1 VAL 476 HG23 0.12 0.03 0.07 -0.04 0.95 1.14 1amoA1 GLU 477 H 0.22 0.23 0.11 -0.55 8.60 8.62 1amoA1 GLU 477 HA -0.00 0.20 0.63 -0.75 4.29 4.36 1amoA1 GLU 477 HB2 0.03 0.11 0.01 -0.04 2.09 2.20 1amoA1 GLU 477 HB3 0.05 -0.00 -0.08 -0.04 1.99 1.92 1amoA1 GLU 477 HG2 -0.01 0.00 -0.22 -0.04 2.34 2.07 1amoA1 GLU 477 HG3 -0.04 0.05 0.02 -0.04 2.34 2.33 1amoA1 TYR 478 H -0.39 0.60 0.33 -0.55 8.29 8.28 1amoA1 TYR 478 HA 0.01 0.13 0.63 -0.75 4.56 4.58 1amoA1 TYR 478 HB2 0.00 0.05 0.13 -0.04 3.06 3.19 1amoA1 TYR 478 HB3 0.01 0.03 -0.08 -0.04 2.98 2.90 1amoA1 TYR 478 HD2 0.00 -0.01 -0.35 -0.04 7.15 6.76 1amoA1 TYR 478 HE2 -0.00 -0.00 -0.15 -0.04 6.85 6.65 1amoA1 GLU 479 H 0.13 0.19 0.18 -0.55 8.60 8.56 1amoA1 GLU 479 HA -0.09 0.15 0.91 -0.75 4.29 4.50 1amoA1 GLU 479 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.04 1amoA1 GLU 479 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 1amoA1 GLU 479 HG2 -0.01 0.11 -0.20 -0.04 2.34 2.20 1amoA1 GLU 479 HG3 -0.04 0.01 -0.18 -0.04 2.34 2.08 1amoA1 ALA 480 H -0.08 0.54 0.25 -0.55 8.40 8.56 1amoA1 ALA 480 HA 0.12 0.17 0.83 -0.75 4.34 4.71 1amoA1 ALA 480 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 1amoA1 LYS 481 H -0.01 0.28 0.18 -0.55 8.42 8.32 1amoA1 LYS 481 HA -0.02 0.08 0.45 -0.75 4.32 4.07 1amoA1 LYS 481 HB2 -0.04 0.04 0.05 -0.04 1.87 1.88 1amoA1 LYS 481 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 1amoA1 LYS 481 HG2 0.00 -0.05 0.05 -0.04 1.46 1.43 1amoA1 LYS 481 HG3 -0.01 0.06 -0.00 -0.04 1.46 1.47 1amoA1 LYS 481 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1amoA1 LYS 481 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1amoA1 LYS 481 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1amoA1 LYS 481 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1amoA1 SER 482 H -0.10 0.11 -0.46 -0.55 8.46 7.47 1amoA1 SER 482 HA -0.22 0.11 0.51 -0.75 4.49 4.14 1amoA1 SER 482 HB2 -0.28 -0.07 0.05 -0.04 3.95 3.61 1amoA1 SER 482 HB3 -0.27 0.22 -0.06 -0.04 3.93 3.77 1amoA1 GLY 483 H -0.08 0.44 -0.39 -0.55 8.43 7.87 1amoA1 GLY 483 HA2 -0.05 0.01 0.24 -0.51 4.01 3.71 1amoA1 GLY 483 HA3 -0.06 0.14 0.54 -0.51 4.01 4.11 1amoA1 ARG 484 H -0.12 0.03 -0.32 -0.55 8.46 7.51 1amoA1 ARG 484 HA -0.07 0.19 0.88 -0.75 4.34 4.59 1amoA1 ARG 484 HB2 -0.17 -0.02 -0.05 -0.04 1.90 1.63 1amoA1 ARG 484 HB3 -0.08 0.04 -0.09 -0.04 1.80 1.62 1amoA1 ARG 484 HG2 -0.05 -0.00 -0.05 -0.04 1.67 1.53 1amoA1 ARG 484 HG3 -0.08 0.07 -0.34 -0.04 1.67 1.27 1amoA1 ARG 484 HD2 -0.14 -0.07 -0.05 -0.04 3.22 2.92 1amoA1 ARG 484 HD3 -0.05 0.01 -0.06 -0.04 3.22 3.07 1amoA1 VAL 485 H -0.07 0.17 0.15 -0.55 8.24 7.94 1amoA1 VAL 485 HA -0.16 0.14 0.83 -0.75 4.13 4.19 1amoA1 VAL 485 HB -0.07 -0.04 0.19 -0.04 2.12 2.16 1amoA1 VAL 485 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.73 1amoA1 VAL 485 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 1amoA1 ASN 486 H -0.47 0.30 0.34 -0.55 8.53 8.16 1amoA1 ASN 486 HA -0.12 0.12 0.77 -0.75 4.76 4.77 1amoA1 ASN 486 HB2 -0.97 -0.06 0.07 -0.04 2.88 1.88 1amoA1 ASN 486 HB3 -0.17 -0.03 0.01 -0.04 2.79 2.57 1amoA1 ASN 486 HD21 -0.15 0.46 0.18 -0.04 7.03 7.47 1amoA1 ASN 486 HD22 0.02 -0.12 0.04 -0.04 7.74 7.65 1amoA1 LYS 487 H -0.05 0.21 0.16 -0.55 8.42 8.18 1amoA1 LYS 487 HA -0.04 0.16 0.93 -0.75 4.32 4.62 1amoA1 LYS 487 HB2 -0.02 -0.05 0.03 -0.04 1.87 1.80 1amoA1 LYS 487 HB3 -0.01 0.07 0.07 -0.04 1.79 1.88 1amoA1 LYS 487 HG2 -0.05 0.06 -0.12 -0.04 1.46 1.30 1amoA1 LYS 487 HG3 -0.06 0.02 -0.35 -0.04 1.46 1.04 1amoA1 LYS 487 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.55 1amoA1 LYS 487 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1amoA1 LYS 487 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 1amoA1 LYS 487 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.87 1amoA1 GLY 488 H 0.07 0.62 0.08 -0.55 8.43 8.65 1amoA1 GLY 488 HA2 0.09 0.03 0.45 -0.51 4.01 4.07 1amoA1 GLY 488 HA3 0.10 -0.08 0.36 -0.51 4.01 3.88 1amoA1 VAL 489 H 0.05 0.11 0.20 -0.55 8.24 8.05 1amoA1 VAL 489 HA 0.01 0.15 0.39 -0.75 4.13 3.92 1amoA1 VAL 489 HB -0.01 -0.09 0.19 -0.04 2.12 2.17 1amoA1 VAL 489 HG13 -0.11 0.03 -0.17 -0.04 0.97 0.68 1amoA1 VAL 489 HG23 -0.01 0.00 0.10 -0.04 0.95 1.01 1amoA1 ALA 490 H 0.07 0.08 0.06 -0.55 8.40 8.06 1amoA1 ALA 490 HA 0.21 0.17 0.44 -0.75 4.34 4.41 1amoA1 ALA 490 HB3 0.20 0.04 0.06 -0.04 1.41 1.67 1amoA1 THR 491 H 0.15 0.01 -0.17 -0.55 8.28 7.71 1amoA1 THR 491 HA 0.07 0.11 0.34 -0.75 4.39 4.15 1amoA1 THR 491 HB 0.08 0.04 0.01 -0.04 4.32 4.41 1amoA1 THR 491 HG23 0.15 0.03 0.05 -0.04 1.22 1.41 1amoA1 SER 492 H 0.09 0.38 -0.29 -0.55 8.46 8.09 1amoA1 SER 492 HA 0.01 0.05 0.46 -0.75 4.49 4.26 1amoA1 SER 492 HB2 0.07 0.12 0.11 -0.04 3.95 4.21 1amoA1 SER 492 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 1amoA1 TRP 493 H 0.26 0.28 -0.24 -0.55 7.97 7.72 1amoA1 TRP 493 HA -0.05 0.04 0.37 -0.75 4.62 4.23 1amoA1 TRP 493 HB2 -0.04 0.12 0.21 -0.04 3.23 3.48 1amoA1 TRP 493 HB3 -0.03 0.13 0.30 -0.04 3.23 3.59 1amoA1 TRP 493 HD1 -0.05 -0.00 0.06 -0.04 7.22 7.18 1amoA1 TRP 493 HE1 -0.01 0.04 0.01 -0.04 10.20 10.19 1amoA1 TRP 493 HE3 -0.02 -0.05 -0.02 -0.04 7.59 7.47 1amoA1 TRP 493 HZ2 0.03 0.07 0.07 -0.04 7.44 7.56 1amoA1 TRP 493 HZ3 -0.01 -0.10 -0.22 -0.04 7.13 6.76 1amoA1 TRP 493 HH2 0.02 -0.03 0.04 -0.04 7.19 7.18 1amoA1 LEU 494 H 0.16 0.74 0.04 -0.55 8.37 8.77 1amoA1 LEU 494 HA -0.49 0.08 0.27 -0.75 4.35 3.45 1amoA1 LEU 494 HB2 -0.07 -0.07 0.02 -0.04 1.64 1.48 1amoA1 LEU 494 HB3 -0.20 -0.02 -0.11 -0.04 1.64 1.26 1amoA1 LEU 494 HG 0.19 0.08 -0.04 -0.04 1.64 1.84 1amoA1 LEU 494 HD13 -0.26 -0.05 -0.19 -0.04 0.93 0.39 1amoA1 LEU 494 HD23 -0.34 0.01 -0.11 -0.04 0.89 0.41 1amoA1 ARG 495 H -0.05 0.37 -0.52 -0.55 8.46 7.71 1amoA1 ARG 495 HA -0.07 -0.08 0.23 -0.75 4.34 3.66 1amoA1 ARG 495 HB2 -0.08 0.04 0.14 -0.04 1.90 1.97 1amoA1 ARG 495 HB3 -0.08 0.18 0.18 -0.04 1.80 2.05 1amoA1 ARG 495 HG2 -0.19 0.05 -0.22 -0.04 1.67 1.28 1amoA1 ARG 495 HG3 -0.36 -0.09 -0.04 -0.04 1.67 1.14 1amoA1 ARG 495 HD2 -0.23 -0.09 -0.05 -0.04 3.22 2.82 1amoA1 ARG 495 HD3 -0.14 0.01 -0.02 -0.04 3.22 3.03 1amoA1 ALA 496 H -0.10 0.46 -0.25 -0.55 8.40 7.96 1amoA1 ALA 496 HA -0.09 0.03 0.44 -0.75 4.34 3.98 1amoA1 ALA 496 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.37 1amoA1 LYS 497 H -0.26 0.30 -0.36 -0.55 8.42 7.55 1amoA1 LYS 497 HA -0.23 -0.05 0.32 -0.75 4.32 3.61 1amoA1 LYS 497 HB2 -0.34 0.14 0.12 -0.04 1.87 1.75 1amoA1 LYS 497 HB3 -0.30 -0.03 -0.10 -0.04 1.79 1.32 1amoA1 LYS 497 HG2 -0.82 0.13 -0.09 -0.04 1.46 0.63 1amoA1 LYS 497 HG3 -0.84 -0.10 -0.14 -0.04 1.46 0.34 1amoA1 LYS 497 HD2 -0.39 0.04 -0.28 -0.04 1.69 1.02 1amoA1 LYS 497 HD3 -0.31 -0.00 -0.08 -0.04 1.68 1.25 1amoA1 LYS 497 HE2 -1.02 0.01 -0.06 -0.04 2.99 1.88 1amoA1 LYS 497 HE3 -0.19 -0.01 -0.03 -0.04 2.99 2.72 1amoA1 GLU 498 H -0.11 0.13 0.28 -0.55 8.60 8.35 1amoA1 GLU 498 HA -0.08 0.07 0.47 -0.75 4.29 4.00 1amoA1 GLU 498 HB2 -0.06 0.01 0.13 -0.04 2.09 2.13 1amoA1 GLU 498 HB3 -0.06 -0.06 0.16 -0.04 1.99 1.99 1amoA1 GLU 498 HG2 -0.05 0.29 -0.28 -0.04 2.34 2.26 1amoA1 GLU 498 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.21 1amoA1 PRO 499 HA -0.07 0.36 0.24 -0.51 4.44 4.45 1amoA1 PRO 499 HB2 -0.05 0.19 -0.00 -0.04 2.28 2.38 1amoA1 PRO 499 HB3 -0.07 -0.15 -0.42 -0.04 2.02 1.34 1amoA1 PRO 499 HG2 -0.04 -0.00 0.08 -0.04 2.03 2.02 1amoA1 PRO 499 HG3 -0.04 -0.10 0.09 -0.04 2.03 1.94 1amoA1 PRO 499 HD2 -0.05 0.04 0.19 -0.04 3.68 3.81 1amoA1 PRO 499 HD3 -0.07 0.21 0.17 -0.04 3.65 3.92 1amoA1 ALA 507 HA -0.08 -0.06 0.23 -0.75 4.34 3.68 1amoA1 ALA 507 HB3 -0.11 -0.02 -0.09 -0.04 1.41 1.16 1amoA1 LEU 508 H -0.05 0.08 0.11 -0.55 8.37 7.96 1amoA1 LEU 508 HA -0.08 0.18 0.78 -0.75 4.35 4.48 1amoA1 LEU 508 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.49 1amoA1 LEU 508 HB3 -0.11 -0.06 -0.17 -0.04 1.64 1.26 1amoA1 LEU 508 HG -0.11 0.01 -0.07 -0.04 1.64 1.43 1amoA1 LEU 508 HD13 -0.08 0.02 -0.25 -0.04 0.93 0.59 1amoA1 LEU 508 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.72 1amoA1 VAL 509 H -0.05 0.60 0.16 -0.55 8.24 8.39 1amoA1 VAL 509 HA 0.13 0.21 0.84 -0.75 4.13 4.56 1amoA1 VAL 509 HB -0.07 -0.03 0.04 -0.04 2.12 2.01 1amoA1 VAL 509 HG13 0.07 -0.02 -0.24 -0.04 0.97 0.74 1amoA1 VAL 509 HG23 -0.45 0.00 -0.31 -0.04 0.95 0.14 1amoA1 PRO 510 HA 0.04 0.39 0.63 -0.51 4.44 4.99 1amoA1 PRO 510 HB2 0.39 -0.10 0.20 -0.04 2.28 2.72 1amoA1 PRO 510 HB3 0.09 0.05 0.03 -0.04 2.02 2.15 1amoA1 PRO 510 HG2 0.18 0.13 0.10 -0.04 2.03 2.40 1amoA1 PRO 510 HG3 -0.26 0.01 -0.00 -0.04 2.03 1.73 1amoA1 PRO 510 HD2 0.69 0.17 0.24 -0.04 3.68 4.74 1amoA1 PRO 510 HD3 0.38 0.19 0.11 -0.04 3.65 4.30 1amoA1 MET 511 H 0.18 0.62 0.36 -0.55 8.47 9.08 1amoA1 MET 511 HA 0.10 0.14 0.92 -0.75 4.52 4.94 1amoA1 MET 511 HB2 -0.03 0.09 0.15 -0.04 2.15 2.33 1amoA1 MET 511 HB3 0.05 -0.03 -0.17 -0.04 2.03 1.83 1amoA1 MET 511 HG2 0.01 -0.06 -0.13 -0.04 2.63 2.40 1amoA1 MET 511 HG3 0.09 0.15 -0.02 -0.04 2.56 2.74 1amoA1 MET 511 HE3 -0.06 -0.01 -0.21 -0.04 2.10 1.78 1amoA1 PHE 512 H -0.20 0.44 0.23 -0.55 8.34 8.26 1amoA1 PHE 512 HA 0.10 0.16 0.43 -0.75 4.62 4.56 1amoA1 PHE 512 HB2 0.12 -0.03 0.07 -0.04 3.15 3.27 1amoA1 PHE 512 HB3 0.16 0.13 -0.24 -0.04 3.06 3.08 1amoA1 PHE 512 HD2 0.04 0.09 -0.31 -0.04 7.28 7.05 1amoA1 PHE 512 HE2 -0.31 0.04 -0.14 -0.04 7.38 6.93 1amoA1 PHE 512 HZ -0.11 0.00 -0.07 -0.04 7.32 7.10 1amoA1 VAL 513 H 0.34 0.30 0.18 -0.55 8.24 8.50 1amoA1 VAL 513 HA 0.01 0.18 1.08 -0.75 4.13 4.64 1amoA1 VAL 513 HB 0.13 0.01 0.08 -0.04 2.12 2.30 1amoA1 VAL 513 HG13 0.09 0.02 -0.12 -0.04 0.97 0.92 1amoA1 VAL 513 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.62 1amoA1 ARG 514 H 0.12 0.55 0.22 -0.55 8.46 8.79 1amoA1 ARG 514 HA 0.17 0.19 1.09 -0.75 4.34 5.03 1amoA1 ARG 514 HB2 0.16 0.06 0.09 -0.04 1.90 2.17 1amoA1 ARG 514 HB3 0.31 -0.02 -0.08 -0.04 1.80 1.96 1amoA1 ARG 514 HG2 0.24 -0.07 -0.06 -0.04 1.67 1.75 1amoA1 ARG 514 HG3 0.17 -0.01 0.05 -0.04 1.67 1.84 1amoA1 ARG 514 HD2 0.26 -0.02 -0.04 -0.04 3.22 3.38 1amoA1 ARG 514 HD3 -0.24 -0.06 -0.04 -0.04 3.22 2.84 1amoA1 LYS 515 H 0.10 0.16 0.17 -0.55 8.42 8.30 1amoA1 LYS 515 HA 0.07 0.00 0.55 -0.75 4.32 4.19 1amoA1 LYS 515 HB2 0.07 -0.03 0.10 -0.04 1.87 1.98 1amoA1 LYS 515 HB3 0.07 0.14 0.06 -0.04 1.79 2.01 1amoA1 LYS 515 HG2 0.08 -0.03 0.10 -0.04 1.46 1.58 1amoA1 LYS 515 HG3 0.06 0.05 0.05 -0.04 1.46 1.58 1amoA1 LYS 515 HD2 0.06 0.05 0.01 -0.04 1.69 1.77 1amoA1 LYS 515 HD3 0.08 -0.08 0.01 -0.04 1.68 1.65 1amoA1 LYS 515 HE2 0.08 0.08 -0.00 -0.04 2.99 3.11 1amoA1 LYS 515 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 1amoA1 SER 516 H 0.06 0.19 0.17 -0.55 8.46 8.34 1amoA1 SER 516 HA 0.10 0.16 0.83 -0.75 4.49 4.83 1amoA1 SER 516 HB2 0.14 -0.17 0.25 -0.04 3.95 4.13 1amoA1 SER 516 HB3 0.08 0.01 0.04 -0.04 3.93 4.02 1amoA1 GLN 517 H 0.16 0.09 0.17 -0.55 8.47 8.34 1amoA1 GLN 517 HA 0.10 0.25 0.80 -0.75 4.36 4.76 1amoA1 GLN 517 HB2 0.14 -0.07 0.08 -0.04 2.15 2.26 1amoA1 GLN 517 HB3 0.12 0.08 0.12 -0.04 2.02 2.30 1amoA1 GLN 517 HG2 0.08 0.09 -0.02 -0.04 2.40 2.50 1amoA1 GLN 517 HG3 0.08 -0.09 -0.13 -0.04 2.39 2.21 1amoA1 GLN 517 HE21 0.04 0.03 0.01 -0.04 6.97 7.02 1amoA1 GLN 517 HE22 0.07 0.05 0.02 -0.04 7.69 7.79 1amoA1 PHE 518 H 0.29 -0.04 -0.03 -0.55 8.34 8.01 1amoA1 PHE 518 HA 0.25 0.08 0.44 -0.75 4.62 4.64 1amoA1 PHE 518 HB2 0.10 -0.10 0.18 -0.04 3.15 3.29 1amoA1 PHE 518 HB3 0.06 0.07 0.25 -0.04 3.06 3.41 1amoA1 PHE 518 HD2 0.07 -0.02 -0.10 -0.04 7.28 7.19 1amoA1 PHE 518 HE2 -0.21 -0.01 -0.42 -0.04 7.38 6.69 1amoA1 PHE 518 HZ 0.22 -0.05 -0.37 -0.04 7.32 7.07 1amoA1 ARG 519 H 0.10 0.36 0.23 -0.55 8.46 8.61 1amoA1 ARG 519 HA -0.10 0.19 0.76 -0.75 4.34 4.43 1amoA1 ARG 519 HB2 -0.08 0.06 -0.10 -0.04 1.90 1.74 1amoA1 ARG 519 HB3 -0.23 0.10 -0.04 -0.04 1.80 1.59 1amoA1 ARG 519 HG2 0.05 -0.14 -0.83 -0.04 1.67 0.71 1amoA1 ARG 519 HG3 -0.03 -0.02 -0.17 -0.04 1.67 1.40 1amoA1 ARG 519 HD2 -0.11 -0.06 0.01 -0.04 3.22 3.02 1amoA1 ARG 519 HD3 0.01 0.38 0.04 -0.04 3.22 3.62 1amoA1 LEU 520 H -0.53 0.05 0.08 -0.55 8.37 7.43 1amoA1 LEU 520 HA -0.57 0.07 0.44 -0.75 4.35 3.53 1amoA1 LEU 520 HB2 -0.47 -0.09 0.08 -0.04 1.64 1.12 1amoA1 LEU 520 HB3 -0.39 0.22 0.02 -0.04 1.64 1.44 1amoA1 LEU 520 HG -1.67 -0.12 -0.04 -0.04 1.64 -0.23 1amoA1 LEU 520 HD13 -0.31 -0.00 -0.00 -0.04 0.93 0.57 1amoA1 LEU 520 HD23 -0.60 0.02 -0.03 -0.04 0.89 0.23 1amoA1 PRO 521 HA -0.41 0.08 0.49 -0.51 4.44 4.09 1amoA1 PRO 521 HB2 -0.25 -0.04 0.05 -0.04 2.28 2.00 1amoA1 PRO 521 HB3 -0.81 0.08 0.11 -0.04 2.02 1.36 1amoA1 PRO 521 HG2 -0.20 0.08 -0.06 -0.04 2.03 1.81 1amoA1 PRO 521 HG3 -0.24 0.14 -0.03 -0.04 2.03 1.86 1amoA1 PRO 521 HD2 -0.26 0.01 0.15 -0.04 3.68 3.54 1amoA1 PRO 521 HD3 -0.17 0.12 0.11 -0.04 3.65 3.67 1amoA1 PHE 522 H -0.04 0.10 0.13 -0.55 8.34 7.98 1amoA1 PHE 522 HA -0.06 0.12 0.48 -0.75 4.62 4.41 1amoA1 PHE 522 HB2 -0.04 -0.04 0.12 -0.04 3.15 3.15 1amoA1 PHE 522 HB3 -0.03 -0.02 -0.00 -0.04 3.06 2.97 1amoA1 PHE 522 HD2 -0.02 -0.00 0.04 -0.04 7.28 7.25 1amoA1 PHE 522 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.33 1amoA1 PHE 522 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1amoA1 LYS 523 H 0.08 0.08 0.02 -0.55 8.42 8.04 1amoA1 LYS 523 HA 0.03 0.07 0.62 -0.75 4.32 4.29 1amoA1 LYS 523 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 1amoA1 LYS 523 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1amoA1 LYS 523 HG2 0.02 0.02 0.03 -0.04 1.46 1.50 1amoA1 LYS 523 HG3 0.06 -0.04 0.05 -0.04 1.46 1.48 1amoA1 LYS 523 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 1amoA1 LYS 523 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1amoA1 LYS 523 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1amoA1 LYS 523 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1amoA1 SER 524 H 0.00 0.17 0.17 -0.55 8.46 8.26 1amoA1 SER 524 HA -0.04 0.13 0.33 -0.75 4.49 4.15 1amoA1 SER 524 HB2 -0.02 0.00 -0.10 -0.04 3.95 3.80 1amoA1 SER 524 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 1amoA1 THR 525 H -0.01 -0.08 -0.38 -0.55 8.28 7.26 1amoA1 THR 525 HA -0.01 0.13 0.34 -0.75 4.39 4.10 1amoA1 THR 525 HB -0.01 -0.01 0.04 -0.04 4.32 4.31 1amoA1 THR 525 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 1amoA1 THR 526 H -0.04 0.40 -0.45 -0.55 8.28 7.64 1amoA1 THR 526 HA -0.02 0.16 0.50 -0.75 4.39 4.28 1amoA1 THR 526 HB -0.13 -0.03 0.10 -0.04 4.32 4.21 1amoA1 THR 526 HG23 -0.05 0.04 0.06 -0.04 1.22 1.23 1amoA1 PRO 527 HA 0.01 0.24 0.60 -0.51 4.44 4.77 1amoA1 PRO 527 HB2 0.01 -0.07 0.01 -0.04 2.28 2.19 1amoA1 PRO 527 HB3 0.01 -0.15 0.18 -0.04 2.02 2.01 1amoA1 PRO 527 HG2 -0.01 -0.08 -0.04 -0.04 2.03 1.86 1amoA1 PRO 527 HG3 -0.02 -0.05 0.07 -0.04 2.03 1.99 1amoA1 PRO 527 HD2 -0.01 0.32 0.19 -0.04 3.68 4.15 1amoA1 PRO 527 HD3 -0.01 0.22 0.29 -0.04 3.65 4.11 1amoA1 VAL 528 H 0.03 0.71 0.37 -0.55 8.24 8.81 1amoA1 VAL 528 HA 0.13 0.20 1.13 -0.75 4.13 4.83 1amoA1 VAL 528 HB 0.33 -0.05 -0.02 -0.04 2.12 2.34 1amoA1 VAL 528 HG13 0.04 0.05 -0.18 -0.04 0.97 0.84 1amoA1 VAL 528 HG23 0.03 -0.01 0.04 -0.04 0.95 0.96 1amoA1 ILE 529 H 0.12 0.84 0.31 -0.55 8.25 8.98 1amoA1 ILE 529 HA 0.12 0.13 0.95 -0.75 4.18 4.63 1amoA1 ILE 529 HB -0.00 -0.01 0.18 -0.04 1.89 2.01 1amoA1 ILE 529 HG12 0.11 -0.01 -0.16 -0.04 1.49 1.39 1amoA1 ILE 529 HG13 0.04 0.01 -0.30 -0.04 1.21 0.92 1amoA1 ILE 529 HG23 0.23 -0.03 -0.16 -0.04 0.93 0.93 1amoA1 ILE 529 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1amoA1 MET 530 H -0.00 0.74 0.31 -0.55 8.47 8.98 1amoA1 MET 530 HA -0.14 0.15 0.97 -0.75 4.52 4.74 1amoA1 MET 530 HB2 -0.42 0.03 0.18 -0.04 2.15 1.90 1amoA1 MET 530 HB3 -1.87 -0.05 -0.00 -0.04 2.03 0.07 1amoA1 MET 530 HG2 -0.12 0.01 -0.12 -0.04 2.63 2.36 1amoA1 MET 530 HG3 0.00 -0.01 -0.28 -0.04 2.56 2.24 1amoA1 MET 530 HE3 -0.07 0.01 -0.21 -0.04 2.10 1.79 1amoA1 VAL 531 H -0.06 0.70 0.32 -0.55 8.24 8.65 1amoA1 VAL 531 HA 0.06 0.21 1.01 -0.75 4.13 4.65 1amoA1 VAL 531 HB 0.09 -0.02 0.24 -0.04 2.12 2.39 1amoA1 VAL 531 HG13 0.00 -0.03 -0.05 -0.04 0.97 0.84 1amoA1 VAL 531 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83 1amoA1 GLY 532 H 0.03 0.38 0.00 -0.55 8.43 8.29 1amoA1 GLY 532 HA2 0.26 0.36 1.09 -0.51 4.01 5.21 1amoA1 GLY 532 HA3 0.49 0.09 0.15 -0.51 4.01 4.24 1amoA1 PRO 533 HA -0.02 -0.04 0.75 -0.51 4.44 4.62 1amoA1 PRO 533 HB2 -0.15 -0.02 0.02 -0.04 2.28 2.09 1amoA1 PRO 533 HB3 -0.13 -0.01 0.03 -0.04 2.02 1.88 1amoA1 PRO 533 HG2 -0.11 -0.08 0.19 -0.04 2.03 2.00 1amoA1 PRO 533 HG3 -0.13 -0.04 0.06 -0.04 2.03 1.88 1amoA1 PRO 533 HD2 0.03 0.34 0.19 -0.04 3.68 4.20 1amoA1 PRO 533 HD3 0.01 0.14 -0.13 -0.04 3.65 3.63 1amoA1 GLY 534 H 0.01 0.51 0.43 -0.55 8.43 8.83 1amoA1 GLY 534 HA2 0.09 0.07 0.45 -0.51 4.01 4.11 1amoA1 GLY 534 HA3 0.04 0.02 0.71 -0.51 4.01 4.27 1amoA1 THR 535 H 0.14 0.16 0.20 -0.55 8.28 8.23 1amoA1 THR 535 HA 0.22 0.14 0.51 -0.75 4.39 4.50 1amoA1 THR 535 HB 0.32 0.12 0.13 -0.04 4.32 4.85 1amoA1 THR 535 HG23 0.17 -0.02 -0.04 -0.04 1.22 1.29 1amoA1 GLY 536 H 0.13 0.19 -0.80 -0.55 8.43 7.41 1amoA1 GLY 536 HA2 0.25 0.07 0.34 -0.51 4.01 4.16 1amoA1 GLY 536 HA3 0.07 0.21 0.00 -0.51 4.01 3.79 1amoA1 ILE 537 H 0.24 0.16 -0.77 -0.55 8.25 7.33 1amoA1 ILE 537 HA 0.44 0.13 0.61 -0.75 4.18 4.61 1amoA1 ILE 537 HB 0.18 0.13 0.07 -0.04 1.89 2.23 1amoA1 ILE 537 HG12 0.08 -0.08 0.01 -0.04 1.49 1.46 1amoA1 ILE 537 HG13 0.05 0.01 0.00 -0.04 1.21 1.23 1amoA1 ILE 537 HG23 0.22 -0.01 -0.17 -0.04 0.93 0.92 1amoA1 ILE 537 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.40 1amoA1 ALA 538 H 0.16 0.31 -0.32 -0.55 8.40 8.01 1amoA1 ALA 538 HA 0.11 -0.00 0.27 -0.75 4.34 3.96 1amoA1 ALA 538 HB3 0.10 0.06 0.13 -0.04 1.41 1.65 1amoA1 PRO 539 HA -0.19 0.33 0.36 -0.51 4.44 4.44 1amoA1 PRO 539 HB2 -0.53 0.04 -0.08 -0.04 2.28 1.67 1amoA1 PRO 539 HB3 -0.21 0.03 0.07 -0.04 2.02 1.86 1amoA1 PRO 539 HG2 -1.19 0.06 -0.14 -0.04 2.03 0.72 1amoA1 PRO 539 HG3 -0.42 0.03 -0.03 -0.04 2.03 1.58 1amoA1 PRO 539 HD2 -0.13 0.04 -0.22 -0.04 3.68 3.32 1amoA1 PRO 539 HD3 -0.09 0.08 0.06 -0.04 3.65 3.66 1amoA1 PHE 540 H -0.44 0.22 -0.71 -0.55 8.34 6.86 1amoA1 PHE 540 HA -0.41 0.02 0.40 -0.75 4.62 3.87 1amoA1 PHE 540 HB2 -0.09 0.14 0.01 -0.04 3.15 3.18 1amoA1 PHE 540 HB3 -0.11 -0.02 -0.02 -0.04 3.06 2.87 1amoA1 PHE 540 HD2 -0.25 0.00 -0.04 -0.04 7.28 6.95 1amoA1 PHE 540 HE2 -0.06 0.05 -0.15 -0.04 7.38 7.17 1amoA1 PHE 540 HZ 0.29 0.04 -0.26 -0.04 7.32 7.35 1amoA1 MET 541 H -0.08 0.60 -0.13 -0.55 8.47 8.32 1amoA1 MET 541 HA -0.14 0.02 0.35 -0.75 4.52 3.99 1amoA1 MET 541 HB2 -0.16 0.19 0.06 -0.04 2.15 2.20 1amoA1 MET 541 HB3 -0.24 -0.04 0.02 -0.04 2.03 1.72 1amoA1 MET 541 HG2 -0.18 0.19 -0.04 -0.04 2.63 2.56 1amoA1 MET 541 HG3 -1.06 -0.07 -0.06 -0.04 2.56 1.33 1amoA1 MET 541 HE3 -0.27 -0.01 -0.07 -0.04 2.10 1.71 1amoA1 GLY 542 H -0.07 0.28 -0.56 -0.55 8.43 7.53 1amoA1 GLY 542 HA2 0.01 -0.08 0.02 -0.51 4.01 3.45 1amoA1 GLY 542 HA3 0.06 0.15 0.03 -0.51 4.01 3.75 1amoA1 PHE 543 H 0.18 0.43 -0.06 -0.55 8.34 8.34 1amoA1 PHE 543 HA -0.11 0.01 0.27 -0.75 4.62 4.04 1amoA1 PHE 543 HB2 0.01 0.03 0.06 -0.04 3.15 3.21 1amoA1 PHE 543 HB3 -0.12 0.05 -0.08 -0.04 3.06 2.87 1amoA1 PHE 543 HD2 -0.26 -0.08 -0.14 -0.04 7.28 6.76 1amoA1 PHE 543 HE2 -0.96 0.02 -0.42 -0.04 7.38 5.98 1amoA1 PHE 543 HZ -0.55 0.00 -0.47 -0.04 7.32 6.26 1amoA1 ILE 544 H -0.02 0.56 -0.39 -0.55 8.25 7.85 1amoA1 ILE 544 HA -0.16 0.10 0.34 -0.75 4.18 3.71 1amoA1 ILE 544 HB -0.46 0.04 0.02 -0.04 1.89 1.45 1amoA1 ILE 544 HG12 -0.13 -0.01 -0.12 -0.04 1.49 1.19 1amoA1 ILE 544 HG13 -0.04 0.05 -0.02 -0.04 1.21 1.16 1amoA1 ILE 544 HG23 -0.88 -0.01 -0.17 -0.04 0.93 -0.17 1amoA1 ILE 544 HD13 -0.09 -0.04 -0.18 -0.04 0.88 0.53 1amoA1 GLN 545 H -0.14 0.49 -0.22 -0.55 8.47 8.06 1amoA1 GLN 545 HA 0.07 0.05 0.42 -0.75 4.36 4.14 1amoA1 GLN 545 HB2 0.02 0.06 0.17 -0.04 2.15 2.36 1amoA1 GLN 545 HB3 0.10 -0.07 0.00 -0.04 2.02 2.01 1amoA1 GLN 545 HG2 0.34 -0.03 0.02 -0.04 2.40 2.69 1amoA1 GLN 545 HG3 0.06 0.18 0.09 -0.04 2.39 2.68 1amoA1 GLN 545 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1amoA1 GLN 545 HE22 0.07 -0.02 -0.04 -0.04 7.69 7.66 1amoA1 GLU 546 H -0.01 0.56 -0.15 -0.55 8.60 8.46 1amoA1 GLU 546 HA 0.06 -0.00 0.42 -0.75 4.29 4.01 1amoA1 GLU 546 HB2 -0.07 -0.09 0.10 -0.04 2.09 1.98 1amoA1 GLU 546 HB3 -0.06 0.16 0.05 -0.04 1.99 2.10 1amoA1 GLU 546 HG2 0.02 0.09 -0.06 -0.04 2.34 2.35 1amoA1 GLU 546 HG3 -0.16 -0.07 0.05 -0.04 2.34 2.13 1amoA1 ARG 547 H -0.01 0.43 -0.28 -0.55 8.46 8.05 1amoA1 ARG 547 HA 0.03 0.04 0.45 -0.75 4.34 4.10 1amoA1 ARG 547 HB2 -0.05 0.01 0.18 -0.04 1.90 2.00 1amoA1 ARG 547 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.80 1amoA1 ARG 547 HG2 -0.07 -0.07 0.03 -0.04 1.67 1.51 1amoA1 ARG 547 HG3 -0.04 -0.10 -0.06 -0.04 1.67 1.43 1amoA1 ARG 547 HD2 -0.02 0.08 -0.00 -0.04 3.22 3.23 1amoA1 ARG 547 HD3 -0.02 -0.05 0.08 -0.04 3.22 3.19 1amoA1 ALA 548 H 0.06 0.41 -0.24 -0.55 8.40 8.09 1amoA1 ALA 548 HA 0.09 0.14 0.58 -0.75 4.34 4.39 1amoA1 ALA 548 HB3 0.24 0.01 0.09 -0.04 1.41 1.70 1amoA1 TRP 549 H 0.30 0.41 -0.19 -0.55 7.97 7.94 1amoA1 TRP 549 HA 0.01 0.02 0.42 -0.75 4.62 4.31 1amoA1 TRP 549 HB2 -0.00 0.04 0.10 -0.04 3.23 3.33 1amoA1 TRP 549 HB3 -0.02 0.10 0.18 -0.04 3.23 3.45 1amoA1 TRP 549 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.15 1amoA1 TRP 549 HE1 -0.03 0.01 0.02 -0.04 10.20 10.16 1amoA1 TRP 549 HE3 -0.04 0.13 -0.08 -0.04 7.59 7.55 1amoA1 TRP 549 HZ2 -0.03 0.01 0.01 -0.04 7.44 7.38 1amoA1 TRP 549 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.03 1amoA1 TRP 549 HH2 -0.03 -0.01 -0.00 -0.04 7.19 7.11 1amoA1 LEU 550 H 0.21 0.51 -0.21 -0.55 8.37 8.33 1amoA1 LEU 550 HA -0.38 -0.00 0.43 -0.75 4.35 3.64 1amoA1 LEU 550 HB2 0.02 0.19 0.00 -0.04 1.64 1.81 1amoA1 LEU 550 HB3 -0.03 -0.07 -0.03 -0.04 1.64 1.46 1amoA1 LEU 550 HG 0.29 0.29 0.10 -0.04 1.64 2.28 1amoA1 LEU 550 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.89 1amoA1 LEU 550 HD23 0.24 -0.03 0.00 -0.04 0.89 1.05 1amoA1 ARG 551 H -0.03 0.27 -0.59 -0.55 8.46 7.57 1amoA1 ARG 551 HA -0.07 0.19 0.48 -0.75 4.34 4.18 1amoA1 ARG 551 HB2 0.00 0.18 0.14 -0.04 1.90 2.18 1amoA1 ARG 551 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 1amoA1 ARG 551 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1amoA1 ARG 551 HG3 0.01 0.25 0.15 -0.04 1.67 2.04 1amoA1 ARG 551 HD2 0.03 0.05 -0.03 -0.04 3.22 3.24 1amoA1 ARG 551 HD3 0.04 -0.08 -0.03 -0.04 3.22 3.11 1amoA1 GLU 552 H -0.19 0.33 -0.32 -0.55 8.60 7.87 1amoA1 GLU 552 HA -0.11 0.06 0.56 -0.75 4.29 4.05 1amoA1 GLU 552 HB2 -0.39 0.19 0.15 -0.04 2.09 2.00 1amoA1 GLU 552 HB3 -0.15 -0.08 0.08 -0.04 1.99 1.80 1amoA1 GLU 552 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.24 1amoA1 GLU 552 HG3 -0.03 0.26 0.06 -0.04 2.34 2.59 1amoA1 GLN 553 H -0.41 0.28 -0.27 -0.55 8.47 7.52 1amoA1 GLN 553 HA -0.27 0.07 0.54 -0.75 4.36 3.95 1amoA1 GLN 553 HB2 -0.40 0.10 0.14 -0.04 2.15 1.95 1amoA1 GLN 553 HB3 -0.32 -0.06 0.18 -0.04 2.02 1.78 1amoA1 GLN 553 HG2 -1.33 0.26 0.08 -0.04 2.40 1.36 1amoA1 GLN 553 HG3 -1.19 -0.07 0.03 -0.04 2.39 1.12 1amoA1 GLN 553 HE21 -0.16 -0.03 0.01 -0.04 6.97 6.76 1amoA1 GLN 553 HE22 -0.26 -0.03 0.04 -0.04 7.69 7.41 1amoA1 GLY 554 H -0.15 0.23 -0.94 -0.55 8.43 7.02 1amoA1 GLY 554 HA2 -0.08 0.08 0.25 -0.51 4.01 3.76 1amoA1 GLY 554 HA3 -0.08 0.01 0.40 -0.51 4.01 3.82 1amoA1 LYS 555 H -0.13 0.12 -0.55 -0.55 8.42 7.31 1amoA1 LYS 555 HA -0.06 -0.02 0.34 -0.75 4.32 3.83 1amoA1 LYS 555 HB2 -0.09 0.08 -0.03 -0.04 1.87 1.79 1amoA1 LYS 555 HB3 -0.05 -0.08 -0.01 -0.04 1.79 1.61 1amoA1 LYS 555 HG2 -0.07 -0.01 -0.01 -0.04 1.46 1.33 1amoA1 LYS 555 HG3 -0.15 0.05 -0.04 -0.04 1.46 1.28 1amoA1 LYS 555 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1amoA1 LYS 555 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 1amoA1 LYS 555 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.91 1amoA1 LYS 555 HE3 -0.13 0.02 0.04 -0.04 2.99 2.88 1amoA1 GLU 556 H -0.03 0.05 0.09 -0.55 8.60 8.16 1amoA1 GLU 556 HA -0.02 0.16 0.61 -0.75 4.29 4.28 1amoA1 GLU 556 HB2 -0.02 0.00 0.10 -0.04 2.09 2.13 1amoA1 GLU 556 HB3 -0.02 -0.09 0.17 -0.04 1.99 2.01 1amoA1 GLU 556 HG2 -0.01 0.07 -0.24 -0.04 2.34 2.11 1amoA1 GLU 556 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 1amoA1 VAL 557 H -0.02 0.26 0.12 -0.55 8.24 8.05 1amoA1 VAL 557 HA -0.02 0.14 0.43 -0.75 4.13 3.93 1amoA1 VAL 557 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 1amoA1 VAL 557 HG13 -0.00 0.08 -0.04 -0.04 0.97 0.97 1amoA1 VAL 557 HG23 -0.01 0.05 -0.14 -0.04 0.95 0.81 1amoA1 GLY 558 H -0.01 0.58 0.18 -0.55 8.43 8.63 1amoA1 GLY 558 HA2 0.00 0.04 0.55 -0.51 4.01 4.10 1amoA1 GLY 558 HA3 -0.00 0.15 0.03 -0.51 4.01 3.68 1amoA1 GLU 559 H 0.02 0.09 0.12 -0.55 8.60 8.28 1amoA1 GLU 559 HA 0.04 0.08 0.40 -0.75 4.29 4.05 1amoA1 GLU 559 HB2 0.04 -0.02 0.15 -0.04 2.09 2.22 1amoA1 GLU 559 HB3 0.07 -0.05 -0.04 -0.04 1.99 1.93 1amoA1 GLU 559 HG2 0.07 0.05 0.03 -0.04 2.34 2.45 1amoA1 GLU 559 HG3 0.06 0.04 0.07 -0.04 2.34 2.47 1amoA1 THR 560 H 0.03 0.14 0.22 -0.55 8.28 8.12 1amoA1 THR 560 HA 0.01 0.19 0.98 -0.75 4.39 4.82 1amoA1 THR 560 HB 0.00 -0.05 0.38 -0.04 4.32 4.61 1amoA1 THR 560 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.05 1amoA1 LEU 561 H 0.02 0.72 0.28 -0.55 8.37 8.84 1amoA1 LEU 561 HA -0.08 0.08 1.09 -0.75 4.35 4.69 1amoA1 LEU 561 HB2 0.09 -0.00 0.19 -0.04 1.64 1.88 1amoA1 LEU 561 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1amoA1 LEU 561 HG 0.04 -0.01 -0.15 -0.04 1.64 1.48 1amoA1 LEU 561 HD13 0.08 -0.02 -0.24 -0.04 0.93 0.71 1amoA1 LEU 561 HD23 0.20 -0.00 -0.10 -0.04 0.89 0.95 1amoA1 LEU 562 H -0.18 0.58 0.30 -0.55 8.37 8.52 1amoA1 LEU 562 HA -0.16 0.24 1.14 -0.75 4.35 4.82 1amoA1 LEU 562 HB2 -0.11 0.03 -0.03 -0.04 1.64 1.49 1amoA1 LEU 562 HB3 -0.10 0.00 0.20 -0.04 1.64 1.69 1amoA1 LEU 562 HG -0.03 -0.08 -0.40 -0.04 1.64 1.09 1amoA1 LEU 562 HD13 -0.15 0.03 -0.10 -0.04 0.93 0.67 1amoA1 LEU 562 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1amoA1 TYR 563 H 0.02 1.01 0.35 -0.55 8.29 9.12 1amoA1 TYR 563 HA -0.04 0.23 0.94 -0.75 4.56 4.93 1amoA1 TYR 563 HB2 -0.05 0.05 0.25 -0.04 3.06 3.27 1amoA1 TYR 563 HB3 -0.05 -0.12 0.10 -0.04 2.98 2.87 1amoA1 TYR 563 HD2 -0.02 0.02 -0.14 -0.04 7.15 6.98 1amoA1 TYR 563 HE2 0.02 0.03 -0.20 -0.04 6.85 6.66 1amoA1 TYR 564 H 0.04 0.65 0.15 -0.55 8.29 8.57 1amoA1 TYR 564 HA -0.04 0.13 0.55 -0.75 4.56 4.45 1amoA1 TYR 564 HB2 -0.04 0.04 -0.08 -0.04 3.06 2.94 1amoA1 TYR 564 HB3 -0.14 0.04 -0.06 -0.04 2.98 2.78 1amoA1 TYR 564 HD2 -0.19 0.20 0.03 -0.04 7.15 7.15 1amoA1 TYR 564 HE2 -0.29 0.01 0.06 -0.04 6.85 6.58 1amoA1 GLY 565 H -0.86 0.27 0.26 -0.55 8.43 7.56 1amoA1 GLY 565 HA2 -0.59 0.15 0.67 -0.51 4.01 3.73 1amoA1 GLY 565 HA3 -0.33 -0.04 0.44 -0.51 4.01 3.57 1amoA1 CYS 566 H -0.44 0.79 0.40 -0.55 8.50 8.70 1amoA1 CYS 566 HA -0.17 0.06 0.55 -0.75 4.58 4.26 1amoA1 CYS 566 HB2 -0.02 -0.02 0.10 -0.04 2.97 2.99 1amoA1 CYS 566 HB3 -0.38 0.11 -0.06 -0.04 2.97 2.60 1amoA1 ARG 567 H 0.02 0.14 0.12 -0.55 8.46 8.19 1amoA1 ARG 567 HA 0.05 0.06 0.55 -0.75 4.34 4.25 1amoA1 ARG 567 HB2 0.05 -0.10 0.21 -0.04 1.90 2.01 1amoA1 ARG 567 HB3 0.04 0.11 0.04 -0.04 1.80 1.95 1amoA1 ARG 567 HG2 0.03 0.08 0.01 -0.04 1.67 1.75 1amoA1 ARG 567 HG3 0.02 -0.08 0.05 -0.04 1.67 1.62 1amoA1 ARG 567 HD2 0.03 -0.05 0.04 -0.04 3.22 3.21 1amoA1 ARG 567 HD3 0.03 0.06 0.02 -0.04 3.22 3.29 1amoA1 ARG 568 H 0.10 0.07 0.09 -0.55 8.46 8.17 1amoA1 ARG 568 HA 0.07 0.24 0.90 -0.75 4.34 4.80 1amoA1 ARG 568 HB2 0.03 -0.07 0.03 -0.04 1.90 1.85 1amoA1 ARG 568 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.72 1amoA1 ARG 568 HG2 0.01 0.10 -0.27 -0.04 1.67 1.47 1amoA1 ARG 568 HG3 0.03 -0.10 -0.42 -0.04 1.67 1.15 1amoA1 ARG 568 HD2 -0.00 -0.00 -0.08 -0.04 3.22 3.10 1amoA1 ARG 568 HD3 0.00 0.20 -0.10 -0.04 3.22 3.29 1amoA1 SER 569 H -0.38 0.26 0.08 -0.55 8.46 7.88 1amoA1 SER 569 HA 0.19 0.04 0.25 -0.75 4.49 4.22 1amoA1 SER 569 HB2 -1.05 0.04 0.11 -0.04 3.95 3.00 1amoA1 SER 569 HB3 -0.27 0.02 0.07 -0.04 3.93 3.70 1amoA1 ASP 570 H -0.02 0.04 -0.43 -0.55 8.40 7.44 1amoA1 ASP 570 HA 0.04 0.26 0.90 -0.75 4.63 5.08 1amoA1 ASP 570 HB2 -0.00 0.10 0.14 -0.04 2.71 2.91 1amoA1 ASP 570 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.63 1amoA1 GLU 571 H 0.08 0.48 -0.13 -0.55 8.60 8.48 1amoA1 GLU 571 HA 0.03 0.27 0.95 -0.75 4.29 4.79 1amoA1 GLU 571 HB2 0.03 0.10 0.01 -0.04 2.09 2.19 1amoA1 GLU 571 HB3 0.05 -0.15 0.19 -0.04 1.99 2.05 1amoA1 GLU 571 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1amoA1 GLU 571 HG3 0.04 -0.02 -0.19 -0.04 2.34 2.13 1amoA1 ASP 572 H 0.11 0.22 0.08 -0.55 8.40 8.27 1amoA1 ASP 572 HA 0.08 0.15 0.65 -0.75 4.63 4.76 1amoA1 ASP 572 HB2 0.07 0.02 0.16 -0.04 2.71 2.93 1amoA1 ASP 572 HB3 0.05 0.10 -0.04 -0.04 2.70 2.76 1amoA1 TYR 573 H 0.25 0.27 -0.11 -0.55 8.29 8.15 1amoA1 TYR 573 HA 0.31 0.06 0.54 -0.75 4.56 4.72 1amoA1 TYR 573 HB2 0.25 0.01 0.06 -0.04 3.06 3.34 1amoA1 TYR 573 HB3 0.14 0.05 0.19 -0.04 2.98 3.31 1amoA1 TYR 573 HD2 0.31 0.07 -0.35 -0.04 7.15 7.14 1amoA1 TYR 573 HE2 0.26 0.07 -0.13 -0.04 6.85 7.01 1amoA1 LEU 574 H 0.39 0.21 -0.00 -0.55 8.37 8.43 1amoA1 LEU 574 HA -0.09 0.04 0.30 -0.75 4.35 3.84 1amoA1 LEU 574 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 1amoA1 LEU 574 HB3 -0.36 0.04 -0.06 -0.04 1.64 1.21 1amoA1 LEU 574 HG 0.19 0.05 -0.00 -0.04 1.64 1.84 1amoA1 LEU 574 HD13 0.12 0.03 -0.12 -0.04 0.93 0.92 1amoA1 LEU 574 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 1amoA1 TYR 575 H -0.31 0.17 0.14 -0.55 8.29 7.74 1amoA1 TYR 575 HA -0.03 0.01 0.33 -0.75 4.56 4.12 1amoA1 TYR 575 HB2 0.00 0.19 -0.06 -0.04 3.06 3.14 1amoA1 TYR 575 HB3 0.02 -0.06 0.09 -0.04 2.98 2.99 1amoA1 TYR 575 HD2 -0.08 0.03 -0.17 -0.04 7.15 6.89 1amoA1 TYR 575 HE2 -0.21 0.01 -0.11 -0.04 6.85 6.50 1amoA1 ARG 576 H -0.04 0.24 -0.09 -0.55 8.46 8.01 1amoA1 ARG 576 HA -0.60 0.10 0.28 -0.75 4.34 3.37 1amoA1 ARG 576 HB2 -0.44 0.16 0.08 -0.04 1.90 1.65 1amoA1 ARG 576 HB3 -0.21 -0.07 0.13 -0.04 1.80 1.61 1amoA1 ARG 576 HG2 -0.38 -0.01 -0.17 -0.04 1.67 1.07 1amoA1 ARG 576 HG3 -1.15 -0.02 -0.00 -0.04 1.67 0.46 1amoA1 ARG 576 HD2 -0.15 -0.00 -0.03 -0.04 3.22 2.99 1amoA1 ARG 576 HD3 -0.16 0.00 -0.04 -0.04 3.22 2.99 1amoA1 GLU 577 H -0.06 0.10 -0.05 -0.55 8.60 8.04 1amoA1 GLU 577 HA -0.05 0.11 0.34 -0.75 4.29 3.94 1amoA1 GLU 577 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.05 1amoA1 GLU 577 HB3 -0.03 0.08 -0.02 -0.04 1.99 1.97 1amoA1 GLU 577 HG2 -0.03 0.08 0.02 -0.04 2.34 2.36 1amoA1 GLU 577 HG3 -0.05 0.04 0.02 -0.04 2.34 2.31 1amoA1 GLU 578 H 0.04 0.03 -0.22 -0.55 8.60 7.91 1amoA1 GLU 578 HA -0.09 0.10 0.36 -0.75 4.29 3.90 1amoA1 GLU 578 HB2 0.15 -0.01 0.05 -0.04 2.09 2.23 1amoA1 GLU 578 HB3 0.12 0.07 -0.06 -0.04 1.99 2.09 1amoA1 GLU 578 HG2 0.05 0.07 -0.02 -0.04 2.34 2.40 1amoA1 GLU 578 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 1amoA1 LEU 579 H 0.14 0.50 -0.23 -0.55 8.37 8.23 1amoA1 LEU 579 HA 0.34 0.02 0.35 -0.75 4.35 4.31 1amoA1 LEU 579 HB2 0.17 0.16 0.13 -0.04 1.64 2.06 1amoA1 LEU 579 HB3 0.17 -0.06 -0.04 -0.04 1.64 1.67 1amoA1 LEU 579 HG 0.17 -0.00 0.05 -0.04 1.64 1.81 1amoA1 LEU 579 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.89 1amoA1 LEU 579 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 1amoA1 ALA 580 H 0.06 0.39 -0.28 -0.55 8.40 8.02 1amoA1 ALA 580 HA 0.14 0.01 0.43 -0.75 4.34 4.18 1amoA1 ALA 580 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1amoA1 ARG 581 H -0.03 0.51 -0.08 -0.55 8.46 8.31 1amoA1 ARG 581 HA -0.05 0.01 0.38 -0.75 4.34 3.93 1amoA1 ARG 581 HB2 -0.12 -0.01 0.11 -0.04 1.90 1.84 1amoA1 ARG 581 HB3 -0.30 0.14 0.16 -0.04 1.80 1.75 1amoA1 ARG 581 HG2 -0.23 -0.02 -0.02 -0.04 1.67 1.35 1amoA1 ARG 581 HG3 -0.23 0.01 -0.14 -0.04 1.67 1.28 1amoA1 ARG 581 HD2 -0.08 0.02 -0.00 -0.04 3.22 3.12 1amoA1 ARG 581 HD3 -0.07 -0.02 0.06 -0.04 3.22 3.15 1amoA1 PHE 582 H 0.05 0.43 -0.30 -0.55 8.34 7.97 1amoA1 PHE 582 HA 0.05 0.05 0.38 -0.75 4.62 4.34 1amoA1 PHE 582 HB2 0.05 0.11 0.10 -0.04 3.15 3.37 1amoA1 PHE 582 HB3 0.05 -0.08 -0.10 -0.04 3.06 2.89 1amoA1 PHE 582 HD2 0.03 -0.03 -0.15 -0.04 7.28 7.10 1amoA1 PHE 582 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 1amoA1 PHE 582 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 1amoA1 HIS 583 H 0.27 0.44 -0.17 -0.55 8.41 8.41 1amoA1 HIS 583 HA 0.08 0.26 0.52 -0.75 4.63 4.74 1amoA1 HIS 583 HB2 0.09 -0.03 0.12 -0.04 3.26 3.40 1amoA1 HIS 583 HB3 0.06 0.07 0.21 -0.04 3.20 3.50 1amoA1 HIS 583 HD2 0.05 -0.05 0.01 -0.04 6.97 6.94 1amoA1 HIS 583 HE1 0.02 0.18 0.09 -0.04 7.75 8.00 1amoA1 LYS 584 H 0.05 0.44 -0.03 -0.55 8.42 8.32 1amoA1 LYS 584 HA -0.17 0.10 0.49 -0.75 4.32 3.99 1amoA1 LYS 584 HB2 -0.06 -0.03 0.10 -0.04 1.87 1.84 1amoA1 LYS 584 HB3 -0.07 -0.04 0.10 -0.04 1.79 1.74 1amoA1 LYS 584 HG2 -0.01 0.12 0.11 -0.04 1.46 1.64 1amoA1 LYS 584 HG3 -0.02 0.03 -0.13 -0.04 1.46 1.30 1amoA1 LYS 584 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 1amoA1 LYS 584 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1amoA1 LYS 584 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1amoA1 LYS 584 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.89 1amoA1 ASP 585 H 0.05 0.28 -0.35 -0.55 8.40 7.83 1amoA1 ASP 585 HA 0.01 0.10 0.54 -0.75 4.63 4.53 1amoA1 ASP 585 HB2 0.07 0.04 0.14 -0.04 2.71 2.93 1amoA1 ASP 585 HB3 0.05 -0.03 0.17 -0.04 2.70 2.85 1amoA1 GLY 586 H 0.04 0.30 -0.82 -0.55 8.43 7.40 1amoA1 GLY 586 HA2 0.04 0.06 0.20 -0.51 4.01 3.80 1amoA1 GLY 586 HA3 0.03 0.06 0.35 -0.51 4.01 3.94 1amoA1 ALA 587 H 0.13 0.06 -0.68 -0.55 8.40 7.36 1amoA1 ALA 587 HA 0.07 0.09 0.31 -0.75 4.34 4.05 1amoA1 ALA 587 HB3 0.21 -0.02 0.04 -0.04 1.41 1.60 1amoA1 LEU 588 H 0.17 0.55 -0.21 -0.55 8.37 8.33 1amoA1 LEU 588 HA 0.02 0.10 0.61 -0.75 4.35 4.32 1amoA1 LEU 588 HB2 0.09 -0.07 -0.19 -0.04 1.64 1.44 1amoA1 LEU 588 HB3 0.17 -0.02 -0.20 -0.04 1.64 1.55 1amoA1 LEU 588 HG -0.05 -0.05 -0.37 -0.04 1.64 1.13 1amoA1 LEU 588 HD13 -0.06 0.02 -0.10 -0.04 0.93 0.75 1amoA1 LEU 588 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1amoA1 THR 589 H 0.03 0.34 0.25 -0.55 8.28 8.35 1amoA1 THR 589 HA 0.10 0.13 0.39 -0.75 4.39 4.25 1amoA1 THR 589 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 1amoA1 THR 589 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.11 1amoA1 GLN 590 H -0.05 0.26 0.05 -0.55 8.47 8.18 1amoA1 GLN 590 HA -0.15 0.20 0.83 -0.75 4.36 4.49 1amoA1 GLN 590 HB2 -0.12 -0.09 0.03 -0.04 2.15 1.93 1amoA1 GLN 590 HB3 -0.14 -0.02 -0.11 -0.04 2.02 1.71 1amoA1 GLN 590 HG2 0.01 0.11 -0.07 -0.04 2.40 2.41 1amoA1 GLN 590 HG3 0.01 -0.03 -0.53 -0.04 2.39 1.80 1amoA1 GLN 590 HE21 -0.11 -0.03 -0.06 -0.04 6.97 6.72 1amoA1 GLN 590 HE22 -0.03 0.07 -0.08 -0.04 7.69 7.61 1amoA1 LEU 591 H -0.53 0.25 0.03 -0.55 8.37 7.57 1amoA1 LEU 591 HA -0.16 0.13 0.78 -0.75 4.35 4.35 1amoA1 LEU 591 HB2 -0.48 0.07 0.07 -0.04 1.64 1.26 1amoA1 LEU 591 HB3 -0.15 -0.03 0.18 -0.04 1.64 1.59 1amoA1 LEU 591 HG 0.01 0.05 -0.06 -0.04 1.64 1.59 1amoA1 LEU 591 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 1amoA1 LEU 591 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 1amoA1 ASN 592 H -0.25 0.78 0.23 -0.55 8.53 8.75 1amoA1 ASN 592 HA -0.11 0.12 0.85 -0.75 4.76 4.87 1amoA1 ASN 592 HB2 -0.62 0.08 0.18 -0.04 2.88 2.47 1amoA1 ASN 592 HB3 -0.10 -0.08 -0.03 -0.04 2.79 2.54 1amoA1 ASN 592 HD21 -0.31 0.02 -0.15 -0.04 7.03 6.55 1amoA1 ASN 592 HD22 -1.85 -0.02 -0.18 -0.04 7.74 5.65 1amoA1 VAL 593 H -0.09 0.26 0.07 -0.55 8.24 7.93 1amoA1 VAL 593 HA -0.27 0.30 0.88 -0.75 4.13 4.28 1amoA1 VAL 593 HB -0.34 0.02 -0.03 -0.04 2.12 1.74 1amoA1 VAL 593 HG13 -1.21 -0.04 -0.38 -0.04 0.97 -0.70 1amoA1 VAL 593 HG23 0.01 0.02 -0.30 -0.04 0.95 0.63 1amoA1 ALA 594 H -0.39 0.44 0.19 -0.55 8.40 8.09 1amoA1 ALA 594 HA -0.18 0.17 0.72 -0.75 4.34 4.30 1amoA1 ALA 594 HB3 -0.08 0.00 -0.25 -0.04 1.41 1.04 1amoA1 PHE 595 H -0.01 0.25 0.07 -0.55 8.34 8.10 1amoA1 PHE 595 HA -0.09 0.30 0.84 -0.75 4.62 4.92 1amoA1 PHE 595 HB2 -0.04 0.03 0.25 -0.04 3.15 3.35 1amoA1 PHE 595 HB3 -0.03 -0.01 0.14 -0.04 3.06 3.12 1amoA1 PHE 595 HD2 -0.04 -0.01 -0.23 -0.04 7.28 6.96 1amoA1 PHE 595 HE2 -0.00 0.05 -0.13 -0.04 7.38 7.25 1amoA1 PHE 595 HZ 0.19 0.08 -0.09 -0.04 7.32 7.45 1amoA1 SER 596 H 0.02 0.45 0.28 -0.55 8.46 8.67 1amoA1 SER 596 HA -0.03 -0.12 0.61 -0.75 4.49 4.20 1amoA1 SER 596 HB2 0.18 -0.07 0.07 -0.04 3.95 4.09 1amoA1 SER 596 HB3 0.21 0.07 0.10 -0.04 3.93 4.27 1amoA1 ARG 597 H 0.07 0.44 -0.06 -0.55 8.46 8.35 1amoA1 ARG 597 HA -0.00 0.36 1.02 -0.75 4.34 4.97 1amoA1 ARG 597 HB2 0.04 -0.11 -0.10 -0.04 1.90 1.68 1amoA1 ARG 597 HB3 0.02 0.05 0.11 -0.04 1.80 1.94 1amoA1 ARG 597 HG2 0.03 0.15 -0.11 -0.04 1.67 1.69 1amoA1 ARG 597 HG3 0.04 -0.14 -0.25 -0.04 1.67 1.28 1amoA1 ARG 597 HD2 0.03 -0.15 -0.02 -0.04 3.22 3.04 1amoA1 ARG 597 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 1amoA1 GLU 598 H 0.04 0.25 -0.04 -0.55 8.60 8.31 1amoA1 GLU 598 HA -0.01 0.13 0.63 -0.75 4.29 4.29 1amoA1 GLU 598 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 1amoA1 GLU 598 HB3 -0.04 0.03 0.19 -0.04 1.99 2.13 1amoA1 GLU 598 HG2 -0.05 0.02 0.05 -0.04 2.34 2.31 1amoA1 GLU 598 HG3 0.02 0.02 0.18 -0.04 2.34 2.51 1amoA1 GLN 599 H -0.03 0.20 -0.37 -0.55 8.47 7.73 1amoA1 GLN 599 HA 0.02 0.16 0.67 -0.75 4.36 4.46 1amoA1 GLN 599 HB2 0.11 -0.12 0.15 -0.04 2.15 2.25 1amoA1 GLN 599 HB3 0.02 0.05 -0.14 -0.04 2.02 1.91 1amoA1 GLN 599 HG2 -0.33 0.36 -0.11 -0.04 2.40 2.28 1amoA1 GLN 599 HG3 -0.35 -0.06 -0.04 -0.04 2.39 1.91 1amoA1 GLN 599 HE21 -0.07 0.27 0.18 -0.04 6.97 7.31 1amoA1 GLN 599 HE22 -0.18 0.35 -0.07 -0.04 7.69 7.75 1amoA1 ALA 600 H 0.09 0.10 0.12 -0.55 8.40 8.17 1amoA1 ALA 600 HA 0.03 0.11 0.47 -0.75 4.34 4.19 1amoA1 ALA 600 HB3 0.05 -0.00 0.08 -0.04 1.41 1.49 1amoA1 HIS 601 H 0.42 0.01 -0.07 -0.55 8.41 8.23 1amoA1 HIS 601 HA -0.06 0.14 0.73 -0.75 4.63 4.68 1amoA1 HIS 601 HB2 -0.10 0.04 0.02 -0.04 3.26 3.18 1amoA1 HIS 601 HB3 -0.06 -0.00 0.02 -0.04 3.20 3.12 1amoA1 HIS 601 HD2 -0.14 0.04 -0.14 -0.04 6.97 6.68 1amoA1 HIS 601 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 1amoA1 LYS 602 H -0.11 0.09 0.12 -0.55 8.42 7.96 1amoA1 LYS 602 HA -0.21 0.38 0.71 -0.75 4.32 4.44 1amoA1 LYS 602 HB2 -0.34 -0.05 0.17 -0.04 1.87 1.60 1amoA1 LYS 602 HB3 -0.79 -0.09 -0.02 -0.04 1.79 0.84 1amoA1 LYS 602 HG2 -0.07 0.23 0.08 -0.04 1.46 1.66 1amoA1 LYS 602 HG3 -0.08 0.04 0.05 -0.04 1.46 1.43 1amoA1 LYS 602 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1amoA1 LYS 602 HD3 0.12 -0.09 -0.01 -0.04 1.68 1.66 1amoA1 LYS 602 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 1amoA1 LYS 602 HE3 0.10 -0.06 -0.01 -0.04 2.99 2.98 1amoA1 VAL 603 H -0.20 0.26 0.21 -0.55 8.24 7.96 1amoA1 VAL 603 HA 0.06 0.13 0.88 -0.75 4.13 4.45 1amoA1 VAL 603 HB -0.06 -0.00 -0.04 -0.04 2.12 1.98 1amoA1 VAL 603 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.85 1amoA1 VAL 603 HG23 -0.30 0.06 -0.09 -0.04 0.95 0.57 1amoA1 TYR 604 H 0.32 0.20 0.08 -0.55 8.29 8.35 1amoA1 TYR 604 HA -0.13 0.21 0.78 -0.75 4.56 4.66 1amoA1 TYR 604 HB2 -0.58 0.02 0.02 -0.04 3.06 2.49 1amoA1 TYR 604 HB3 -0.25 -0.10 0.06 -0.04 2.98 2.65 1amoA1 TYR 604 HD2 -0.10 0.09 -0.15 -0.04 7.15 6.95 1amoA1 TYR 604 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.74 1amoA1 VAL 605 H -0.07 0.20 0.10 -0.55 8.24 7.92 1amoA1 VAL 605 HA -0.02 0.14 0.30 -0.75 4.13 3.80 1amoA1 VAL 605 HB -0.03 0.09 -0.03 -0.04 2.12 2.11 1amoA1 VAL 605 HG13 -0.07 0.08 -0.22 -0.04 0.97 0.72 1amoA1 VAL 605 HG23 -0.12 0.00 -0.04 -0.04 0.95 0.75 1amoA1 GLN 606 H -0.20 0.05 -0.32 -0.55 8.47 7.46 1amoA1 GLN 606 HA -0.24 0.13 0.34 -0.75 4.36 3.84 1amoA1 GLN 606 HB2 -0.33 0.01 -0.10 -0.04 2.15 1.69 1amoA1 GLN 606 HB3 -0.17 0.09 -0.05 -0.04 2.02 1.85 1amoA1 GLN 606 HG2 -0.13 0.08 -0.23 -0.04 2.40 2.08 1amoA1 GLN 606 HG3 -0.17 0.02 -0.10 -0.04 2.39 2.10 1amoA1 GLN 606 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.97 1amoA1 GLN 606 HE22 -0.04 0.10 -0.07 -0.04 7.69 7.63 1amoA1 HIS 607 H -0.39 0.21 -0.31 -0.55 8.41 7.37 1amoA1 HIS 607 HA -0.02 0.10 0.45 -0.75 4.63 4.40 1amoA1 HIS 607 HB2 -0.00 0.12 0.09 -0.04 3.26 3.43 1amoA1 HIS 607 HB3 0.00 0.06 0.04 -0.04 3.20 3.26 1amoA1 HIS 607 HD2 -0.01 0.05 -0.10 -0.04 6.97 6.86 1amoA1 HIS 607 HE1 -0.22 0.10 0.01 -0.04 7.75 7.61 1amoA1 LEU 608 H 0.03 0.20 -0.29 -0.55 8.37 7.77 1amoA1 LEU 608 HA 0.10 0.09 0.39 -0.75 4.35 4.17 1amoA1 LEU 608 HB2 0.18 0.09 0.03 -0.04 1.64 1.90 1amoA1 LEU 608 HB3 0.26 0.03 -0.05 -0.04 1.64 1.84 1amoA1 LEU 608 HG 0.05 -0.04 -0.15 -0.04 1.64 1.47 1amoA1 LEU 608 HD13 0.03 0.04 -0.36 -0.04 0.93 0.60 1amoA1 LEU 608 HD23 0.07 0.00 -0.15 -0.04 0.89 0.77 1amoA1 LEU 609 H -0.16 0.39 -0.25 -0.55 8.37 7.81 1amoA1 LEU 609 HA -0.42 0.05 0.30 -0.75 4.35 3.52 1amoA1 LEU 609 HB2 -0.33 0.06 0.18 -0.04 1.64 1.51 1amoA1 LEU 609 HB3 -0.50 0.00 -0.07 -0.04 1.64 1.03 1amoA1 LEU 609 HG -0.53 0.11 -0.02 -0.04 1.64 1.16 1amoA1 LEU 609 HD13 -0.48 -0.04 -0.09 -0.04 0.93 0.28 1amoA1 LEU 609 HD23 -0.82 0.01 -0.09 -0.04 0.89 -0.06 1amoA1 LYS 610 H -0.08 0.65 -0.11 -0.55 8.42 8.32 1amoA1 LYS 610 HA -0.02 0.01 0.28 -0.75 4.32 3.84 1amoA1 LYS 610 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 1amoA1 LYS 610 HB3 0.05 0.06 0.09 -0.04 1.79 1.95 1amoA1 LYS 610 HG2 0.03 -0.04 -0.03 -0.04 1.46 1.38 1amoA1 LYS 610 HG3 0.04 0.02 -0.11 -0.04 1.46 1.37 1amoA1 LYS 610 HD2 0.04 -0.00 0.05 -0.04 1.69 1.73 1amoA1 LYS 610 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1amoA1 LYS 610 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1amoA1 LYS 610 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1amoA1 ARG 611 H 0.04 0.41 -0.41 -0.55 8.46 7.94 1amoA1 ARG 611 HA 0.05 -0.00 0.38 -0.75 4.34 4.02 1amoA1 ARG 611 HB2 0.07 0.02 0.12 -0.04 1.90 2.06 1amoA1 ARG 611 HB3 0.08 0.14 0.19 -0.04 1.80 2.17 1amoA1 ARG 611 HG2 0.07 0.01 -0.23 -0.04 1.67 1.47 1amoA1 ARG 611 HG3 0.05 -0.04 0.02 -0.04 1.67 1.66 1amoA1 ARG 611 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.18 1amoA1 ARG 611 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 1amoA1 ASP 612 H 0.07 0.53 -0.19 -0.55 8.40 8.26 1amoA1 ASP 612 HA 0.08 0.11 0.64 -0.75 4.63 4.70 1amoA1 ASP 612 HB2 0.19 0.07 0.07 -0.04 2.71 3.00 1amoA1 ASP 612 HB3 0.19 -0.11 0.15 -0.04 2.70 2.89 1amoA1 ARG 613 H 0.04 0.46 -0.63 -0.55 8.46 7.78 1amoA1 ARG 613 HA 0.00 0.01 0.25 -0.75 4.34 3.84 1amoA1 ARG 613 HB2 0.21 -0.03 -0.01 -0.04 1.90 2.03 1amoA1 ARG 613 HB3 0.10 0.03 0.12 -0.04 1.80 2.00 1amoA1 ARG 613 HG2 0.10 0.16 0.07 -0.04 1.67 1.96 1amoA1 ARG 613 HG3 0.26 -0.12 0.04 -0.04 1.67 1.80 1amoA1 ARG 613 HD2 0.33 -0.05 -0.01 -0.04 3.22 3.45 1amoA1 ARG 613 HD3 0.14 0.00 0.07 -0.04 3.22 3.40 1amoA1 GLU 614 H -0.13 0.17 -0.12 -0.55 8.60 7.97 1amoA1 GLU 614 HA -1.08 0.09 0.35 -0.75 4.29 2.90 1amoA1 GLU 614 HB2 -0.05 0.02 0.11 -0.04 2.09 2.12 1amoA1 GLU 614 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.98 1amoA1 GLU 614 HG2 0.02 -0.00 -0.08 -0.04 2.34 2.24 1amoA1 GLU 614 HG3 -0.09 0.03 0.06 -0.04 2.34 2.30 1amoA1 HIS 615 H 0.08 0.18 -0.16 -0.55 8.41 7.97 1amoA1 HIS 615 HA 0.01 0.06 0.43 -0.75 4.63 4.38 1amoA1 HIS 615 HB2 0.03 -0.02 0.09 -0.04 3.26 3.32 1amoA1 HIS 615 HB3 0.05 0.09 0.11 -0.04 3.20 3.41 1amoA1 HIS 615 HD2 0.07 -0.01 -0.11 -0.04 6.97 6.88 1amoA1 HIS 615 HE1 0.03 0.04 -0.03 -0.04 7.75 7.74 1amoA1 LEU 616 H 0.08 0.63 -0.05 -0.55 8.37 8.48 1amoA1 LEU 616 HA -0.00 -0.02 0.33 -0.75 4.35 3.91 1amoA1 LEU 616 HB2 0.08 0.16 -0.02 -0.04 1.64 1.82 1amoA1 LEU 616 HB3 0.19 -0.01 -0.13 -0.04 1.64 1.65 1amoA1 LEU 616 HG 0.20 -0.03 -0.05 -0.04 1.64 1.72 1amoA1 LEU 616 HD13 0.20 -0.00 -0.06 -0.04 0.93 1.02 1amoA1 LEU 616 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.63 1amoA1 TRP 617 H 0.09 0.56 -0.34 -0.55 7.97 7.72 1amoA1 TRP 617 HA 0.01 -0.00 0.41 -0.75 4.62 4.28 1amoA1 TRP 617 HB2 -0.22 0.00 0.03 -0.04 3.23 3.00 1amoA1 TRP 617 HB3 -0.35 0.18 0.12 -0.04 3.23 3.13 1amoA1 TRP 617 HD1 -0.05 0.00 -0.10 -0.04 7.22 7.04 1amoA1 TRP 617 HE1 -0.25 0.10 -0.08 -0.04 10.20 9.92 1amoA1 TRP 617 HE3 0.08 -0.06 -0.13 -0.04 7.59 7.45 1amoA1 TRP 617 HZ2 -0.57 0.02 -0.11 -0.04 7.44 6.74 1amoA1 TRP 617 HZ3 -0.16 -0.05 -0.05 -0.04 7.13 6.83 1amoA1 TRP 617 HH2 -0.49 0.01 -0.04 -0.04 7.19 6.63 1amoA1 LYS 618 H 0.00 0.42 -0.11 -0.55 8.42 8.18 1amoA1 LYS 618 HA -0.12 0.04 0.49 -0.75 4.32 3.98 1amoA1 LYS 618 HB2 -0.09 0.15 0.22 -0.04 1.87 2.11 1amoA1 LYS 618 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 1amoA1 LYS 618 HG2 0.07 -0.02 0.05 -0.04 1.46 1.52 1amoA1 LYS 618 HG3 0.09 0.18 0.10 -0.04 1.46 1.79 1amoA1 LYS 618 HD2 0.17 -0.04 0.00 -0.04 1.69 1.77 1amoA1 LYS 618 HD3 0.09 -0.01 0.01 -0.04 1.68 1.73 1amoA1 LYS 618 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 1amoA1 LYS 618 HE3 0.10 0.01 -0.01 -0.04 2.99 3.05 1amoA1 LEU 619 H -0.19 0.46 -0.18 -0.55 8.37 7.91 1amoA1 LEU 619 HA -0.12 0.03 0.51 -0.75 4.35 4.02 1amoA1 LEU 619 HB2 -0.18 0.08 0.12 -0.04 1.64 1.62 1amoA1 LEU 619 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.46 1amoA1 LEU 619 HG -0.06 0.03 -0.03 -0.04 1.64 1.54 1amoA1 LEU 619 HD13 -0.17 0.00 -0.04 -0.04 0.93 0.69 1amoA1 LEU 619 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 1amoA1 ILE 620 H -0.09 0.65 0.02 -0.55 8.25 8.28 1amoA1 ILE 620 HA -0.10 0.04 0.36 -0.75 4.18 3.72 1amoA1 ILE 620 HB -0.05 0.01 0.14 -0.04 1.89 1.95 1amoA1 ILE 620 HG12 -0.09 0.00 -0.05 -0.04 1.49 1.30 1amoA1 ILE 620 HG13 0.01 0.18 0.08 -0.04 1.21 1.43 1amoA1 ILE 620 HG23 0.07 0.00 -0.15 -0.04 0.93 0.81 1amoA1 ILE 620 HD13 0.14 -0.04 -0.11 -0.04 0.88 0.83 1amoA1 HIS 621 H -0.44 0.70 -0.13 -0.55 8.41 8.00 1amoA1 HIS 621 HA -0.39 0.11 0.61 -0.75 4.63 4.20 1amoA1 HIS 621 HB2 -2.35 -0.06 0.08 -0.04 3.26 0.89 1amoA1 HIS 621 HB3 -1.03 0.03 0.07 -0.04 3.20 2.23 1amoA1 HIS 621 HD2 -0.36 -0.02 -0.01 -0.04 6.97 6.54 1amoA1 HIS 621 HE1 0.05 -0.04 -0.01 -0.04 7.75 7.71 1amoA1 GLU 622 H -0.20 0.46 -0.00 -0.55 8.60 8.32 1amoA1 GLU 622 HA -0.17 0.18 1.04 -0.75 4.29 4.59 1amoA1 GLU 622 HB2 -0.07 0.20 0.21 -0.04 2.09 2.39 1amoA1 GLU 622 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.88 1amoA1 GLU 622 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1amoA1 GLU 622 HG3 0.02 -0.04 -0.06 -0.04 2.34 2.22 1amoA1 GLY 623 H -0.11 0.31 0.25 -0.55 8.43 8.33 1amoA1 GLY 623 HA2 -0.05 0.10 0.68 -0.51 4.01 4.23 1amoA1 GLY 623 HA3 -0.05 -0.08 0.40 -0.51 4.01 3.76 1amoA1 GLY 624 H -0.11 0.13 -0.32 -0.55 8.43 7.58 1amoA1 GLY 624 HA2 -0.08 0.08 0.30 -0.51 4.01 3.80 1amoA1 GLY 624 HA3 -0.03 -0.02 0.40 -0.51 4.01 3.85 1amoA1 ALA 625 H -0.06 0.23 -0.13 -0.55 8.40 7.89 1amoA1 ALA 625 HA 0.05 0.33 0.52 -0.75 4.34 4.47 1amoA1 ALA 625 HB3 -0.03 -0.08 -0.24 -0.04 1.41 1.01 1amoA1 HIS 626 H 0.13 0.46 0.36 -0.55 8.41 8.81 1amoA1 HIS 626 HA -0.22 0.33 0.97 -0.75 4.63 4.96 1amoA1 HIS 626 HB2 -0.01 -0.03 0.16 -0.04 3.26 3.34 1amoA1 HIS 626 HB3 -0.53 -0.06 -0.02 -0.04 3.20 2.54 1amoA1 HIS 626 HD2 -0.07 0.19 -0.17 -0.04 6.97 6.88 1amoA1 HIS 626 HE1 -0.03 -0.03 0.08 -0.04 7.75 7.72 1amoA1 ILE 627 H -0.42 0.78 0.44 -0.55 8.25 8.49 1amoA1 ILE 627 HA -0.20 0.25 1.09 -0.75 4.18 4.56 1amoA1 ILE 627 HB -0.95 -0.08 0.14 -0.04 1.89 0.97 1amoA1 ILE 627 HG12 -0.45 -0.03 -0.11 -0.04 1.49 0.86 1amoA1 ILE 627 HG13 -0.37 0.09 -0.23 -0.04 1.21 0.67 1amoA1 ILE 627 HG23 -0.65 -0.02 -0.11 -0.04 0.93 0.11 1amoA1 ILE 627 HD13 -0.83 -0.02 -0.06 -0.04 0.88 -0.07 1amoA1 TYR 628 H 0.11 0.56 0.30 -0.55 8.29 8.71 1amoA1 TYR 628 HA 0.15 0.45 1.08 -0.75 4.56 5.48 1amoA1 TYR 628 HB2 0.32 -0.12 0.11 -0.04 3.06 3.33 1amoA1 TYR 628 HB3 0.28 -0.03 -0.12 -0.04 2.98 3.07 1amoA1 TYR 628 HD2 -0.38 -0.02 -0.23 -0.04 7.15 6.48 1amoA1 TYR 628 HE2 -0.06 0.13 -0.11 -0.04 6.85 6.76 1amoA1 VAL 629 H 0.32 0.56 0.20 -0.55 8.24 8.77 1amoA1 VAL 629 HA 0.25 0.27 1.04 -0.75 4.13 4.94 1amoA1 VAL 629 HB 0.27 -0.06 0.15 -0.04 2.12 2.44 1amoA1 VAL 629 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 1amoA1 VAL 629 HG23 0.10 0.02 -0.13 -0.04 0.95 0.90 1amoA1 CYS 630 H 0.41 0.46 0.18 -0.55 8.50 9.00 1amoA1 CYS 630 HA 0.05 0.07 0.86 -0.75 4.58 4.81 1amoA1 CYS 630 HB2 -0.05 -0.03 -0.08 -0.04 2.97 2.78 1amoA1 CYS 630 HB3 0.17 0.14 0.10 -0.04 2.97 3.33 1amoA1 GLY 631 H -0.34 0.55 0.33 -0.55 8.43 8.42 1amoA1 GLY 631 HA2 -1.06 -0.02 0.33 -0.51 4.01 2.75 1amoA1 GLY 631 HA3 -0.36 0.20 1.04 -0.51 4.01 4.39 1amoA1 ASP 632 H -0.41 0.18 0.20 -0.55 8.40 7.82 1amoA1 ASP 632 HA -0.50 0.09 0.54 -0.75 4.63 4.00 1amoA1 ASP 632 HB2 -0.27 0.09 0.20 -0.04 2.71 2.69 1amoA1 ASP 632 HB3 -0.24 -0.01 0.24 -0.04 2.70 2.64 1amoA1 ALA 633 H -0.27 0.53 0.43 -0.55 8.40 8.53 1amoA1 ALA 633 HA -0.21 0.13 0.69 -0.75 4.34 4.20 1amoA1 ALA 633 HB3 -0.33 0.02 -0.01 -0.04 1.41 1.04 1amoA1 ARG 634 H -0.17 0.01 0.11 -0.55 8.46 7.86 1amoA1 ARG 634 HA -0.14 0.15 0.53 -0.75 4.34 4.12 1amoA1 ARG 634 HB2 -0.08 0.10 0.08 -0.04 1.90 1.96 1amoA1 ARG 634 HB3 -0.09 0.00 0.17 -0.04 1.80 1.83 1amoA1 ARG 634 HG2 -0.12 -0.11 0.16 -0.04 1.67 1.56 1amoA1 ARG 634 HG3 -0.11 -0.07 0.10 -0.04 1.67 1.55 1amoA1 ARG 634 HD2 -0.06 0.09 0.03 -0.04 3.22 3.23 1amoA1 ARG 634 HD3 -0.06 0.02 0.08 -0.04 3.22 3.22 1amoA1 ASN 635 H -0.14 -0.08 -0.10 -0.55 8.53 7.67 1amoA1 ASN 635 HA -0.09 0.36 1.01 -0.75 4.76 5.29 1amoA1 ASN 635 HB2 -0.12 -0.11 0.11 -0.04 2.88 2.72 1amoA1 ASN 635 HB3 -0.09 0.06 -0.06 -0.04 2.79 2.65 1amoA1 ASN 635 HD21 -0.05 0.05 -0.11 -0.04 7.03 6.89 1amoA1 ASN 635 HD22 -0.05 0.07 -0.06 -0.04 7.74 7.65 1amoA1 MET 636 H -0.17 0.05 0.06 -0.55 8.47 7.87 1amoA1 MET 636 HA -0.18 0.03 0.37 -0.75 4.52 3.98 1amoA1 MET 636 HB2 -0.23 -0.03 0.17 -0.04 2.15 2.02 1amoA1 MET 636 HB3 -0.18 0.07 0.18 -0.04 2.03 2.06 1amoA1 MET 636 HG2 -0.17 -0.08 0.02 -0.04 2.63 2.36 1amoA1 MET 636 HG3 -0.17 -0.00 0.05 -0.04 2.56 2.40 1amoA1 MET 636 HE3 -0.13 0.10 -0.06 -0.04 2.10 1.97 1amoA1 ALA 637 H -0.13 0.36 -0.19 -0.55 8.40 7.89 1amoA1 ALA 637 HA -0.01 0.04 0.24 -0.75 4.34 3.85 1amoA1 ALA 637 HB3 -0.07 0.06 0.02 -0.04 1.41 1.37 1amoA1 LYS 638 H -0.08 0.22 -0.28 -0.55 8.42 7.73 1amoA1 LYS 638 HA -0.04 0.08 0.59 -0.75 4.32 4.19 1amoA1 LYS 638 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 1amoA1 LYS 638 HB3 -0.06 0.09 0.08 -0.04 1.79 1.86 1amoA1 LYS 638 HG2 -0.06 0.09 0.11 -0.04 1.46 1.55 1amoA1 LYS 638 HG3 -0.03 -0.07 -0.16 -0.04 1.46 1.16 1amoA1 LYS 638 HD2 -0.07 0.14 0.12 -0.04 1.69 1.84 1amoA1 LYS 638 HD3 -0.05 -0.05 0.07 -0.04 1.68 1.61 1amoA1 LYS 638 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 1amoA1 LYS 638 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 1amoA1 ASP 639 H -0.07 0.51 -0.18 -0.55 8.40 8.12 1amoA1 ASP 639 HA -0.04 0.06 0.46 -0.75 4.63 4.36 1amoA1 ASP 639 HB2 -0.09 0.10 0.14 -0.04 2.71 2.81 1amoA1 ASP 639 HB3 -0.07 -0.08 -0.03 -0.04 2.70 2.47 1amoA1 VAL 640 H -0.06 0.64 -0.03 -0.55 8.24 8.24 1amoA1 VAL 640 HA -0.16 -0.05 0.32 -0.75 4.13 3.50 1amoA1 VAL 640 HB 0.05 0.17 0.08 -0.04 2.12 2.38 1amoA1 VAL 640 HG13 0.11 0.00 -0.13 -0.04 0.97 0.91 1amoA1 VAL 640 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.82 1amoA1 GLN 641 H -0.02 0.29 -0.46 -0.55 8.47 7.73 1amoA1 GLN 641 HA 0.09 0.05 0.34 -0.75 4.36 4.09 1amoA1 GLN 641 HB2 -0.07 0.13 0.16 -0.04 2.15 2.34 1amoA1 GLN 641 HB3 -0.21 0.09 0.13 -0.04 2.02 1.98 1amoA1 GLN 641 HG2 -0.79 -0.03 -0.08 -0.04 2.40 1.46 1amoA1 GLN 641 HG3 -0.30 0.00 0.01 -0.04 2.39 2.06 1amoA1 GLN 641 HE21 -0.10 -0.04 -0.03 -0.04 6.97 6.75 1amoA1 GLN 641 HE22 -0.17 0.02 -0.03 -0.04 7.69 7.46 1amoA1 ASN 642 H -0.12 0.51 -0.11 -0.55 8.53 8.25 1amoA1 ASN 642 HA 0.05 -0.01 0.31 -0.75 4.76 4.36 1amoA1 ASN 642 HB2 -0.01 0.15 0.17 -0.04 2.88 3.15 1amoA1 ASN 642 HB3 0.08 -0.06 0.03 -0.04 2.79 2.81 1amoA1 ASN 642 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.98 1amoA1 ASN 642 HD22 0.02 -0.06 0.02 -0.04 7.74 7.68 1amoA1 THR 643 H -0.12 0.36 -0.42 -0.55 8.28 7.56 1amoA1 THR 643 HA -0.04 0.03 0.43 -0.75 4.39 4.06 1amoA1 THR 643 HB -0.41 0.13 0.09 -0.04 4.32 4.09 1amoA1 THR 643 HG23 -0.18 -0.00 -0.06 -0.04 1.22 0.94 1amoA1 PHE 644 H -0.11 0.53 -0.05 -0.55 8.34 8.16 1amoA1 PHE 644 HA 0.10 -0.01 0.37 -0.75 4.62 4.32 1amoA1 PHE 644 HB2 0.05 0.12 0.15 -0.04 3.15 3.43 1amoA1 PHE 644 HB3 0.19 -0.00 -0.02 -0.04 3.06 3.18 1amoA1 PHE 644 HD2 0.10 0.00 -0.07 -0.04 7.28 7.27 1amoA1 PHE 644 HE2 -0.10 -0.03 -0.10 -0.04 7.38 7.11 1amoA1 PHE 644 HZ -0.17 -0.01 -0.10 -0.04 7.32 7.00 1amoA1 TYR 645 H 0.09 0.48 -0.31 -0.55 8.29 8.00 1amoA1 TYR 645 HA 0.16 0.06 0.28 -0.75 4.56 4.30 1amoA1 TYR 645 HB2 0.15 0.23 0.12 -0.04 3.06 3.52 1amoA1 TYR 645 HB3 0.13 -0.08 -0.09 -0.04 2.98 2.90 1amoA1 TYR 645 HD2 0.16 0.02 -0.09 -0.04 7.15 7.19 1amoA1 TYR 645 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 1amoA1 ASP 646 H 0.19 0.44 -0.24 -0.55 8.40 8.24 1amoA1 ASP 646 HA 0.10 -0.01 0.37 -0.75 4.63 4.33 1amoA1 ASP 646 HB2 0.05 0.19 0.21 -0.04 2.71 3.12 1amoA1 ASP 646 HB3 0.03 -0.05 -0.02 -0.04 2.70 2.63 1amoA1 ILE 647 H 0.11 0.59 -0.02 -0.55 8.25 8.38 1amoA1 ILE 647 HA 0.18 -0.00 0.35 -0.75 4.18 3.95 1amoA1 ILE 647 HB 0.28 0.07 0.09 -0.04 1.89 2.29 1amoA1 ILE 647 HG12 0.10 -0.04 -0.02 -0.04 1.49 1.49 1amoA1 ILE 647 HG13 0.02 0.20 -0.03 -0.04 1.21 1.36 1amoA1 ILE 647 HG23 0.27 -0.01 -0.16 -0.04 0.93 0.99 1amoA1 ILE 647 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.56 1amoA1 VAL 648 H 0.17 0.49 -0.36 -0.55 8.24 8.00 1amoA1 VAL 648 HA -0.53 0.03 0.35 -0.75 4.13 3.23 1amoA1 VAL 648 HB 0.19 0.12 0.19 -0.04 2.12 2.58 1amoA1 VAL 648 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 1amoA1 VAL 648 HG23 0.61 0.01 -0.01 -0.04 0.95 1.53 1amoA1 ALA 649 H -0.01 0.58 -0.02 -0.55 8.40 8.41 1amoA1 ALA 649 HA -0.11 -0.01 0.31 -0.75 4.34 3.77 1amoA1 ALA 649 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 1amoA1 GLU 650 H -0.24 0.26 -0.77 -0.55 8.60 7.30 1amoA1 GLU 650 HA -0.32 0.10 0.80 -0.75 4.29 4.12 1amoA1 GLU 650 HB2 -0.26 -0.07 -0.02 -0.04 2.09 1.70 1amoA1 GLU 650 HB3 -0.33 0.11 0.09 -0.04 1.99 1.81 1amoA1 GLU 650 HG2 -1.65 0.03 -0.34 -0.04 2.34 0.34 1amoA1 GLU 650 HG3 -0.57 -0.05 -0.03 -0.04 2.34 1.65 1amoA1 PHE 651 H -0.62 0.53 0.05 -0.55 8.34 7.75 1amoA1 PHE 651 HA -0.44 0.12 0.67 -0.75 4.62 4.22 1amoA1 PHE 651 HB2 -2.05 0.09 0.07 -0.04 3.15 1.23 1amoA1 PHE 651 HB3 -1.09 -0.04 0.12 -0.04 3.06 2.01 1amoA1 PHE 651 HD2 -0.24 0.21 0.06 -0.04 7.28 7.27 1amoA1 PHE 651 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.21 1amoA1 PHE 651 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 1amoA1 GLY 652 H -0.60 0.40 -0.78 -0.55 8.43 6.90 1amoA1 GLY 652 HA2 -0.07 0.09 0.60 -0.51 4.01 4.12 1amoA1 GLY 652 HA3 -0.06 -0.03 0.28 -0.51 4.01 3.70 1amoA1 PRO 653 HA -0.15 0.13 0.41 -0.51 4.44 4.33 1amoA1 PRO 653 HB2 -0.05 -0.03 0.10 -0.04 2.28 2.26 1amoA1 PRO 653 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.94 1amoA1 PRO 653 HG2 -0.06 -0.02 0.04 -0.04 2.03 1.94 1amoA1 PRO 653 HG3 -0.13 0.09 0.06 -0.04 2.03 2.01 1amoA1 PRO 653 HD2 -0.06 0.07 0.05 -0.04 3.68 3.70 1amoA1 PRO 653 HD3 -0.16 0.21 -0.30 -0.04 3.65 3.36 1amoA1 MET 654 H -0.12 0.66 0.36 -0.55 8.47 8.82 1amoA1 MET 654 HA -0.04 0.04 0.70 -0.75 4.52 4.47 1amoA1 MET 654 HB2 -0.10 0.06 0.02 -0.04 2.15 2.10 1amoA1 MET 654 HB3 -0.04 -0.09 -0.02 -0.04 2.03 1.84 1amoA1 MET 654 HG2 -0.01 -0.10 0.03 -0.04 2.63 2.51 1amoA1 MET 654 HG3 -0.06 0.28 -0.36 -0.04 2.56 2.39 1amoA1 MET 654 HE3 -0.11 0.05 -0.07 -0.04 2.10 1.92 1amoA1 GLU 655 H -0.02 0.10 0.16 -0.55 8.60 8.29 1amoA1 GLU 655 HA -0.01 0.17 0.64 -0.75 4.29 4.33 1amoA1 GLU 655 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 1amoA1 GLU 655 HB3 0.00 -0.08 0.09 -0.04 1.99 1.96 1amoA1 GLU 655 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 1amoA1 GLU 655 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1amoA1 HIS 656 H 0.09 0.17 0.15 -0.55 8.41 8.28 1amoA1 HIS 656 HA -0.05 0.15 0.30 -0.75 4.63 4.28 1amoA1 HIS 656 HB2 -0.04 0.07 0.16 -0.04 3.26 3.42 1amoA1 HIS 656 HB3 -0.05 -0.09 0.18 -0.04 3.20 3.20 1amoA1 HIS 656 HD2 -0.00 0.05 -0.05 -0.04 6.97 6.92 1amoA1 HIS 656 HE1 -0.07 0.02 -0.04 -0.04 7.75 7.61 1amoA1 THR 657 H -0.02 0.12 -0.05 -0.55 8.28 7.78 1amoA1 THR 657 HA -0.30 0.03 0.30 -0.75 4.39 3.67 1amoA1 THR 657 HB -0.08 0.06 0.03 -0.04 4.32 4.30 1amoA1 THR 657 HG23 -0.02 0.01 0.06 -0.04 1.22 1.22 1amoA1 GLN 658 H -0.06 0.15 -0.43 -0.55 8.47 7.59 1amoA1 GLN 658 HA -0.02 0.03 0.40 -0.75 4.36 4.01 1amoA1 GLN 658 HB2 -0.03 0.18 0.16 -0.04 2.15 2.43 1amoA1 GLN 658 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 1amoA1 GLN 658 HG2 0.00 0.04 0.05 -0.04 2.40 2.44 1amoA1 GLN 658 HG3 -0.02 -0.11 0.05 -0.04 2.39 2.27 1amoA1 GLN 658 HE21 0.01 0.08 0.05 -0.04 6.97 7.06 1amoA1 GLN 658 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 1amoA1 ALA 659 H -0.09 0.53 -0.06 -0.55 8.40 8.24 1amoA1 ALA 659 HA 0.08 0.07 0.47 -0.75 4.34 4.21 1amoA1 ALA 659 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1amoA1 VAL 660 H -0.36 0.38 -0.14 -0.55 8.24 7.57 1amoA1 VAL 660 HA -0.53 0.04 0.44 -0.75 4.13 3.33 1amoA1 VAL 660 HB -0.59 -0.03 0.04 -0.04 2.12 1.50 1amoA1 VAL 660 HG13 -1.21 0.02 -0.07 -0.04 0.97 -0.32 1amoA1 VAL 660 HG23 -0.25 0.09 -0.02 -0.04 0.95 0.73 1amoA1 ASP 661 H -0.07 0.45 -0.18 -0.55 8.40 8.06 1amoA1 ASP 661 HA -0.02 0.03 0.50 -0.75 4.63 4.39 1amoA1 ASP 661 HB2 0.02 0.14 0.13 -0.04 2.71 2.95 1amoA1 ASP 661 HB3 0.01 -0.01 0.03 -0.04 2.70 2.70 1amoA1 TYR 662 H 0.18 0.37 -0.23 -0.55 8.29 8.06 1amoA1 TYR 662 HA 0.06 0.05 0.37 -0.75 4.56 4.28 1amoA1 TYR 662 HB2 0.10 0.07 0.12 -0.04 3.06 3.31 1amoA1 TYR 662 HB3 0.13 0.13 0.18 -0.04 2.98 3.38 1amoA1 TYR 662 HD2 0.18 -0.01 -0.12 -0.04 7.15 7.16 1amoA1 TYR 662 HE2 0.17 -0.00 -0.07 -0.04 6.85 6.91 1amoA1 VAL 663 H 0.27 0.46 -0.20 -0.55 8.24 8.21 1amoA1 VAL 663 HA 0.14 0.09 0.42 -0.75 4.13 4.02 1amoA1 VAL 663 HB 0.45 0.05 0.10 -0.04 2.12 2.68 1amoA1 VAL 663 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.91 1amoA1 VAL 663 HG23 0.52 0.11 -0.06 -0.04 0.95 1.48 1amoA1 LYS 664 H 0.06 0.57 -0.11 -0.55 8.42 8.39 1amoA1 LYS 664 HA -0.04 -0.01 0.48 -0.75 4.32 4.00 1amoA1 LYS 664 HB2 -0.00 0.10 0.14 -0.04 1.87 2.07 1amoA1 LYS 664 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1amoA1 LYS 664 HG2 0.01 -0.08 0.04 -0.04 1.46 1.38 1amoA1 LYS 664 HG3 0.05 0.22 0.11 -0.04 1.46 1.80 1amoA1 LYS 664 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 1amoA1 LYS 664 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 1amoA1 LYS 664 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1amoA1 LYS 664 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1amoA1 LYS 665 H -0.05 0.42 -0.50 -0.55 8.42 7.74 1amoA1 LYS 665 HA -0.05 0.01 0.51 -0.75 4.32 4.04 1amoA1 LYS 665 HB2 -0.05 0.19 0.14 -0.04 1.87 2.11 1amoA1 LYS 665 HB3 -0.18 0.15 0.06 -0.04 1.79 1.79 1amoA1 LYS 665 HG2 -0.05 -0.00 0.02 -0.04 1.46 1.38 1amoA1 LYS 665 HG3 -0.08 -0.02 0.06 -0.04 1.46 1.38 1amoA1 LYS 665 HD2 -0.03 -0.04 0.08 -0.04 1.69 1.66 1amoA1 LYS 665 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1amoA1 LYS 665 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1amoA1 LYS 665 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1amoA1 LEU 666 H -0.11 0.33 -0.42 -0.55 8.37 7.62 1amoA1 LEU 666 HA -0.16 0.12 0.51 -0.75 4.35 4.06 1amoA1 LEU 666 HB2 -0.02 0.27 0.19 -0.04 1.64 2.04 1amoA1 LEU 666 HB3 -0.07 -0.09 -0.09 -0.04 1.64 1.34 1amoA1 LEU 666 HG -0.32 0.23 0.09 -0.04 1.64 1.59 1amoA1 LEU 666 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1amoA1 LEU 666 HD23 -0.26 0.01 -0.01 -0.04 0.89 0.59 1amoA1 MET 667 H -0.06 0.33 -0.15 -0.55 8.47 8.04 1amoA1 MET 667 HA 0.00 0.03 0.55 -0.75 4.52 4.35 1amoA1 MET 667 HB2 -0.03 0.16 0.14 -0.04 2.15 2.39 1amoA1 MET 667 HB3 -0.01 -0.06 0.14 -0.04 2.03 2.06 1amoA1 MET 667 HG2 -0.24 0.11 0.11 -0.04 2.63 2.58 1amoA1 MET 667 HG3 -0.21 0.15 0.13 -0.04 2.56 2.60 1amoA1 MET 667 HE3 -0.69 -0.02 -0.05 -0.04 2.10 1.29 1amoA1 THR 668 H -0.04 0.23 -0.47 -0.55 8.28 7.45 1amoA1 THR 668 HA -0.01 0.05 0.52 -0.75 4.39 4.20 1amoA1 THR 668 HB -0.04 0.17 0.18 -0.04 4.32 4.59 1amoA1 THR 668 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1amoA1 LYS 669 H -0.06 0.31 -0.19 -0.55 8.42 7.92 1amoA1 LYS 669 HA -0.03 0.12 0.59 -0.75 4.32 4.25 1amoA1 LYS 669 HB2 -0.10 0.03 0.05 -0.04 1.87 1.81 1amoA1 LYS 669 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.83 1amoA1 LYS 669 HG2 -0.05 -0.05 -0.00 -0.04 1.46 1.32 1amoA1 LYS 669 HG3 -0.07 0.15 0.12 -0.04 1.46 1.62 1amoA1 LYS 669 HD2 -0.12 0.01 0.02 -0.04 1.69 1.56 1amoA1 LYS 669 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 1amoA1 LYS 669 HE2 -0.06 -0.06 0.00 -0.04 2.99 2.83 1amoA1 LYS 669 HE3 -0.09 0.07 0.02 -0.04 2.99 2.96 1amoA1 GLY 670 H -0.04 0.18 -0.73 -0.55 8.43 7.29 1amoA1 GLY 670 HA2 -0.02 -0.02 0.23 -0.51 4.01 3.69 1amoA1 GLY 670 HA3 0.00 0.06 0.39 -0.51 4.01 3.95 1amoA1 ARG 671 H -0.15 0.64 0.04 -0.55 8.46 8.44 1amoA1 ARG 671 HA -0.88 0.21 0.84 -0.75 4.34 3.75 1amoA1 ARG 671 HB2 -0.20 -0.01 0.17 -0.04 1.90 1.82 1amoA1 ARG 671 HB3 -0.30 0.03 0.09 -0.04 1.80 1.58 1amoA1 ARG 671 HG2 -0.27 0.07 -0.29 -0.04 1.67 1.15 1amoA1 ARG 671 HG3 -0.19 -0.06 -0.01 -0.04 1.67 1.37 1amoA1 ARG 671 HD2 -0.58 0.03 -0.07 -0.04 3.22 2.56 1amoA1 ARG 671 HD3 -0.15 -0.03 -0.04 -0.04 3.22 2.95 1amoA1 TYR 672 H -0.04 0.18 -0.18 -0.55 8.29 7.70 1amoA1 TYR 672 HA -0.25 0.22 0.92 -0.75 4.56 4.70 1amoA1 TYR 672 HB2 -0.19 0.03 -0.15 -0.04 3.06 2.71 1amoA1 TYR 672 HB3 -0.10 -0.08 0.03 -0.04 2.98 2.79 1amoA1 TYR 672 HD2 -0.11 0.04 -0.36 -0.04 7.15 6.69 1amoA1 TYR 672 HE2 -0.02 -0.05 -0.12 -0.04 6.85 6.62 1amoA1 SER 673 H -0.20 0.64 0.17 -0.55 8.46 8.52 1amoA1 SER 673 HA 0.20 0.09 0.87 -0.75 4.49 4.90 1amoA1 SER 673 HB2 0.03 -0.03 0.02 -0.04 3.95 3.92 1amoA1 SER 673 HB3 0.34 -0.04 -0.02 -0.04 3.93 4.17 1amoA1 LEU 674 H 0.31 0.15 0.21 -0.55 8.37 8.50 1amoA1 LEU 674 HA 0.38 0.27 0.98 -0.75 4.35 5.22 1amoA1 LEU 674 HB2 0.19 -0.02 0.09 -0.04 1.64 1.86 1amoA1 LEU 674 HB3 0.17 -0.11 0.12 -0.04 1.64 1.77 1amoA1 LEU 674 HG 0.39 0.06 -0.27 -0.04 1.64 1.78 1amoA1 LEU 674 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 1amoA1 LEU 674 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1amoA1 ASP 675 H 0.09 0.43 0.13 -0.55 8.40 8.50 1amoA1 ASP 675 HA -0.05 0.09 0.64 -0.75 4.63 4.56 1amoA1 ASP 675 HB2 -1.77 0.13 -0.19 -0.04 2.71 0.84 1amoA1 ASP 675 HB3 -0.58 -0.04 0.04 -0.04 2.70 2.08 1amoA1 VAL 676 H 0.13 0.15 0.14 -0.55 8.24 8.11 1amoA1 VAL 676 HA -0.15 0.23 1.12 -0.75 4.13 4.57 1amoA1 VAL 676 HB -0.17 -0.04 -0.08 -0.04 2.12 1.79 1amoA1 VAL 676 HG13 -0.03 -0.04 -0.17 -0.04 0.97 0.69 1amoA1 VAL 676 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.91 1amoA1 TRP 677 H -0.41 0.43 0.35 -0.55 7.97 7.79 1amoA1 TRP 677 HA 0.11 0.13 0.57 -0.75 4.62 4.67 1amoA1 TRP 677 HB2 0.01 -0.09 0.22 -0.04 3.23 3.33 1amoA1 TRP 677 HB3 -0.02 0.14 -0.12 -0.04 3.23 3.20 1amoA1 TRP 677 HD1 -0.00 0.20 -0.02 -0.04 7.22 7.35 1amoA1 TRP 677 HE1 0.02 -0.03 -0.02 -0.04 10.20 10.13 1amoA1 TRP 677 HE3 -0.05 0.01 -0.37 -0.04 7.59 7.14 1amoA1 TRP 677 HZ2 0.04 -0.06 -0.07 -0.04 7.44 7.31 1amoA1 TRP 677 HZ3 -0.08 0.14 0.08 -0.04 7.13 7.23 1amoA1 TRP 677 HH2 -0.00 0.09 -0.08 -0.04 7.19 7.15 1amoA1 SER 678 H 0.44 0.36 0.10 -0.55 8.46 8.81 1amoA1 SER 678 HA 0.02 0.08 0.51 -0.75 4.49 4.34 1amoA1 SER 678 HB2 0.13 0.05 0.04 -0.04 3.95 4.13 1amoA1 SER 678 HB3 0.05 0.08 0.12 -0.04 3.93 4.13