============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. HIS 5 0.900 -27.170 65.520 41.355 -99.200 -91.000 TRP 8 1.040 -34.561 65.575 44.139 -99.200 -91.000 TRP6 8 1.020 -36.291 67.044 44.771 -99.200 -91.000 PHE 15 1.000 -52.389 66.634 38.387 -99.200 -91.000 TYR 44 0.840 -57.084 69.469 39.351 -99.200 -91.000 HIS 46 0.900 -55.021 64.529 48.711 -99.200 -91.000 PHE 74 1.000 -61.396 94.760 33.801 -99.200 -91.000 HIS 75 0.900 -57.964 98.851 30.872 -99.200 -91.000 HIS 94 0.900 -88.485 100.074 24.821 -99.200 -91.000 PHE 101 1.000 -96.345 94.461 33.607 -99.200 -91.000 HIS 102 0.900 -100.484 97.426 31.492 -99.200 -91.000 HIS 111 0.900 -99.964 101.034 42.033 -99.200 -91.000 TYR 113 0.840 -94.185 93.049 44.737 -99.200 -91.000 TRP 118 1.040 -81.871 97.779 58.061 -99.200 -91.000 TRP6 118 1.020 -80.195 97.811 56.392 -99.200 -91.000 PHE 133 1.000 -61.154 102.743 42.219 -99.200 -91.000 HIS 148 0.900 -78.706 104.160 62.831 -99.200 -91.000 TYR 165 0.840 -75.920 103.797 40.234 -99.200 -91.000 TYR 166 0.840 -68.984 104.544 42.699 -99.200 -91.000 TRP 182 1.040 -58.958 72.711 26.039 -99.200 -91.000 TRP6 182 1.020 -58.345 71.580 28.016 -99.200 -91.000 TYR 198 0.840 -68.740 95.800 42.507 -99.200 -91.000 TYR 212 0.840 -86.076 90.092 50.046 -99.200 -91.000 TRP 214 1.040 -88.491 93.897 39.947 -99.200 -91.000 TRP6 214 1.020 -89.949 92.898 38.385 -99.200 -91.000 TYR 225 0.840 -86.993 84.602 38.419 -99.200 -91.000 PHE 232 1.000 -83.313 69.772 43.640 -99.200 -91.000 PHE 235 1.000 -84.391 70.260 31.934 -99.200 -91.000 TRP 242 1.040 -92.021 67.531 24.319 -99.200 -91.000 TRP6 242 1.020 -90.663 69.027 23.105 -99.200 -91.000 PHE 245 1.000 -97.539 72.994 23.386 -99.200 -91.000 PHE 253 1.000 -86.849 82.485 24.801 -99.200 -91.000 TRP 258 1.040 -80.253 90.527 28.520 -99.200 -91.000 TRP6 258 1.020 -82.179 90.339 27.162 -99.200 -91.000 TYR 276 0.840 -99.509 96.430 37.309 -99.200 -91.000 TYR 277 0.840 -96.124 93.384 39.264 -99.200 -91.000 TYR 278 0.840 -91.470 97.578 44.743 -99.200 -91.000 TRP 282 1.040 -91.520 102.027 48.843 -99.200 -91.000 TRP6 282 1.020 -89.694 103.049 49.947 -99.200 -91.000 HIS 283 0.900 -95.511 104.441 41.849 -99.200 -91.000 PHE 285 1.000 -85.761 103.052 46.311 -99.200 -91.000 HIS 292 0.900 -78.645 108.762 39.992 -99.200 -91.000 TYR 306 0.840 -66.500 101.542 31.537 -99.200 -91.000 TYR 333 0.840 -92.613 93.172 19.500 -99.200 -91.000 PHE 335 1.000 -95.001 81.936 19.507 -99.200 -91.000 TYR 343 0.840 -98.698 92.061 21.529 -99.200 -91.000 PHE 346 1.000 -95.999 83.296 24.569 -99.200 -91.000 HIS 353 0.900 -90.727 76.592 31.249 -99.200 -91.000 PHE 360 1.000 -87.243 75.609 27.491 -99.200 -91.000 PHE 371 1.000 -89.586 82.757 18.738 -99.200 -91.000 HIS 380 0.900 -80.513 93.410 13.510 -99.200 -91.000 TYR 398 0.840 -87.192 70.253 14.633 -99.200 -91.000 PHE 400 1.000 -88.426 66.740 28.071 -99.200 -91.000 PHE 405 1.000 -84.521 77.116 31.625 -99.200 -91.000 HIS 408 0.900 -77.590 72.207 34.469 -99.200 -91.000 TRP 415 1.040 -87.487 57.846 39.651 -99.200 -91.000 TRP6 415 1.020 -85.729 58.159 41.190 -99.200 -91.000 HIS 422 0.900 -87.880 63.292 31.097 -99.200 -91.000 TYR 450 0.840 -65.580 72.952 49.741 -99.200 -91.000 PHE 456 1.000 -76.643 66.316 50.578 -99.200 -91.000 PHE 458 1.000 -70.546 68.972 41.791 -99.200 -91.000 TYR 462 0.840 -74.685 67.616 37.850 -99.200 -91.000 TRP 464 1.040 -78.050 63.224 35.940 -99.200 -91.000 TRP6 464 1.020 -76.530 63.009 34.151 -99.200 -91.000 HIS 487 0.900 -67.757 77.509 54.940 -99.200 -91.000 TYR 490 0.840 -78.401 72.120 47.336 -99.200 -91.000 TYR 491 0.840 -75.723 72.696 55.970 -99.200 -91.000 TYR 492 0.840 -74.192 65.011 54.737 -99.200 -91.000 TYR 500 0.840 -81.172 61.098 45.647 -99.200 -91.000 PHE 516 1.000 -76.784 52.406 25.970 -99.200 -91.000 TRP 532 1.040 -63.951 57.849 29.823 -99.200 -91.000 TRP6 532 1.020 -66.028 57.160 30.715 -99.200 -91.000 HIS 535 0.900 -59.357 48.065 31.456 -99.200 -91.000 TRP 554 1.040 -69.683 48.205 54.102 -99.200 -91.000 TRP6 554 1.020 -68.711 49.402 55.891 -99.200 -91.000 HIS 568 0.900 -73.157 42.640 52.301 -99.200 -91.000 TYR 570 0.840 -76.600 53.620 54.002 -99.200 -91.000 PHE 576 1.000 -84.842 65.898 58.439 -99.200 -91.000 HIS 582 0.900 -70.800 77.899 45.794 -99.200 -91.000 TYR 583 0.840 -75.493 79.796 43.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4fB1 VAL 92 HA -0.00 -0.03 0.14 -0.75 4.13 3.49 1s4fB1 VAL 92 HB -0.01 -0.04 -0.08 -0.04 2.12 1.95 1s4fB1 VAL 92 HG13 -0.01 -0.00 0.05 -0.04 0.97 0.97 1s4fB1 VAL 92 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 1s4fB1 ILE 93 H -0.00 0.28 0.11 -0.55 8.25 8.09 1s4fB1 ILE 93 HA 0.01 0.20 0.97 -0.75 4.18 4.60 1s4fB1 ILE 93 HB 0.01 -0.10 0.11 -0.04 1.89 1.87 1s4fB1 ILE 93 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.43 1s4fB1 ILE 93 HG13 0.01 0.06 -0.56 -0.04 1.21 0.68 1s4fB1 ILE 93 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.74 1s4fB1 ILE 93 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.60 1s4fB1 ARG 94 H 0.06 0.11 0.14 -0.55 8.46 8.22 1s4fB1 ARG 94 HA 0.02 0.15 0.51 -0.75 4.34 4.27 1s4fB1 ARG 94 HB2 0.23 -0.00 0.10 -0.04 1.90 2.19 1s4fB1 ARG 94 HB3 -0.04 -0.07 0.06 -0.04 1.80 1.71 1s4fB1 ARG 94 HG2 -0.00 0.06 0.01 -0.04 1.67 1.70 1s4fB1 ARG 94 HG3 0.05 0.03 0.06 -0.04 1.67 1.77 1s4fB1 ARG 94 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 1s4fB1 ARG 94 HD3 0.11 0.02 0.02 -0.04 3.22 3.34 1s4fB1 GLU 95 H 0.01 0.20 0.20 -0.55 8.60 8.46 1s4fB1 GLU 95 HA 0.07 0.13 0.43 -0.75 4.29 4.16 1s4fB1 GLU 95 HB2 0.00 -0.03 0.19 -0.04 2.09 2.20 1s4fB1 GLU 95 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 1s4fB1 GLU 95 HG2 0.02 0.04 0.11 -0.04 2.34 2.46 1s4fB1 GLU 95 HG3 0.01 0.03 0.07 -0.04 2.34 2.40 1s4fB1 HIS 96 H 0.14 0.11 -0.10 -0.55 8.41 8.00 1s4fB1 HIS 96 HA 0.14 0.12 0.40 -0.75 4.63 4.53 1s4fB1 HIS 96 HB2 0.09 0.05 0.14 -0.04 3.26 3.50 1s4fB1 HIS 96 HB3 0.06 0.00 0.09 -0.04 3.20 3.31 1s4fB1 HIS 96 HD2 0.07 -0.12 -0.25 -0.04 6.97 6.62 1s4fB1 HIS 96 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 1s4fB1 ASN 97 H 0.28 0.36 -0.71 -0.55 8.53 7.91 1s4fB1 ASN 97 HA 0.09 0.18 0.87 -0.75 4.76 5.16 1s4fB1 ASN 97 HB2 0.08 0.20 0.10 -0.04 2.88 3.22 1s4fB1 ASN 97 HB3 -0.08 -0.01 -0.02 -0.04 2.79 2.64 1s4fB1 ASN 97 HD21 0.08 0.03 0.00 -0.04 7.03 7.11 1s4fB1 ASN 97 HD22 0.10 -0.11 0.06 -0.04 7.74 7.75 1s4fB1 LYS 98 H 0.07 0.34 0.05 -0.55 8.42 8.33 1s4fB1 LYS 98 HA -0.09 -0.01 0.30 -0.75 4.32 3.76 1s4fB1 LYS 98 HB2 0.07 0.14 0.10 -0.04 1.87 2.14 1s4fB1 LYS 98 HB3 0.01 -0.00 0.04 -0.04 1.79 1.79 1s4fB1 LYS 98 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1s4fB1 LYS 98 HG3 0.04 0.10 -0.04 -0.04 1.46 1.52 1s4fB1 LYS 98 HD2 0.04 -0.05 0.03 -0.04 1.69 1.67 1s4fB1 LYS 98 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1s4fB1 LYS 98 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1s4fB1 LYS 98 HE3 0.02 0.08 -0.10 -0.04 2.99 2.95 1s4fB1 TRP 99 H 0.25 0.13 -0.72 -0.55 7.97 7.08 1s4fB1 TRP 99 HA -0.00 0.05 0.32 -0.75 4.62 4.24 1s4fB1 TRP 99 HB2 -0.01 -0.01 0.02 -0.04 3.23 3.19 1s4fB1 TRP 99 HB3 0.00 0.01 0.02 -0.04 3.23 3.22 1s4fB1 TRP 99 HD1 -0.02 0.24 -0.09 -0.04 7.22 7.31 1s4fB1 TRP 99 HE1 -0.08 -0.01 0.12 -0.04 10.20 10.19 1s4fB1 TRP 99 HE3 -0.01 -0.01 -0.29 -0.04 7.59 7.23 1s4fB1 TRP 99 HZ2 -0.04 -0.01 0.02 -0.04 7.44 7.37 1s4fB1 TRP 99 HZ3 -0.02 -0.00 -0.05 -0.04 7.13 7.02 1s4fB1 TRP 99 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 1s4fB1 ILE 100 H -1.43 0.55 -0.13 -0.55 8.25 6.70 1s4fB1 ILE 100 HA -1.03 0.02 0.34 -0.75 4.18 2.75 1s4fB1 ILE 100 HB -1.48 0.05 0.13 -0.04 1.89 0.55 1s4fB1 ILE 100 HG12 -0.42 0.00 -0.04 -0.04 1.49 0.99 1s4fB1 ILE 100 HG13 -0.37 -0.03 -0.16 -0.04 1.21 0.61 1s4fB1 ILE 100 HG23 -0.39 0.03 -0.09 -0.04 0.93 0.43 1s4fB1 ILE 100 HD13 -0.60 -0.00 0.02 -0.04 0.88 0.25 1s4fB1 LEU 101 H -0.27 0.22 -0.21 -0.55 8.37 7.57 1s4fB1 LEU 101 HA -0.13 -0.03 0.28 -0.75 4.35 3.70 1s4fB1 LEU 101 HB2 -0.07 0.15 0.01 -0.04 1.64 1.69 1s4fB1 LEU 101 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 1s4fB1 LEU 101 HG -0.16 -0.06 0.04 -0.04 1.64 1.41 1s4fB1 LEU 101 HD13 -0.05 0.00 0.01 -0.04 0.93 0.85 1s4fB1 LEU 101 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.71 1s4fB1 LYS 102 H -0.05 0.41 -0.47 -0.55 8.42 7.75 1s4fB1 LYS 102 HA -0.02 0.08 0.52 -0.75 4.32 4.16 1s4fB1 LYS 102 HB2 0.07 0.13 0.10 -0.04 1.87 2.12 1s4fB1 LYS 102 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 1s4fB1 LYS 102 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1s4fB1 LYS 102 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1s4fB1 LYS 102 HD2 0.10 0.01 0.03 -0.04 1.69 1.79 1s4fB1 LYS 102 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 1s4fB1 LYS 102 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1s4fB1 LYS 102 HE3 0.07 0.00 -0.06 -0.04 2.99 2.96 1s4fB1 LYS 103 H -0.06 0.58 -0.07 -0.55 8.42 8.32 1s4fB1 LYS 103 HA -0.01 0.10 0.58 -0.75 4.32 4.23 1s4fB1 LYS 103 HB2 -0.05 0.18 0.15 -0.04 1.87 2.10 1s4fB1 LYS 103 HB3 -0.01 -0.13 0.04 -0.04 1.79 1.64 1s4fB1 LYS 103 HG2 0.06 0.01 -0.02 -0.04 1.46 1.48 1s4fB1 LYS 103 HG3 0.15 0.02 0.00 -0.04 1.46 1.59 1s4fB1 LYS 103 HD2 0.16 -0.02 -0.00 -0.04 1.69 1.79 1s4fB1 LYS 103 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 1s4fB1 LYS 103 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.01 1s4fB1 LYS 103 HE3 0.07 0.00 -0.01 -0.04 2.99 3.02 1s4fB1 ILE 104 H -0.08 0.19 -0.39 -0.55 8.25 7.41 1s4fB1 ILE 104 HA -0.09 -0.09 0.24 -0.75 4.18 3.49 1s4fB1 ILE 104 HB -0.07 0.18 -0.00 -0.04 1.89 1.96 1s4fB1 ILE 104 HG12 -0.08 -0.08 -0.25 -0.04 1.49 1.04 1s4fB1 ILE 104 HG13 -0.10 0.01 -0.10 -0.04 1.21 0.98 1s4fB1 ILE 104 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.61 1s4fB1 ILE 104 HD13 -0.07 -0.00 -0.25 -0.04 0.88 0.52 1s4fB1 ARG 105 H -0.22 0.24 0.33 -0.55 8.46 8.25 1s4fB1 ARG 105 HA -0.26 0.22 0.90 -0.75 4.34 4.44 1s4fB1 ARG 105 HB2 -1.12 -0.08 0.12 -0.04 1.90 0.78 1s4fB1 ARG 105 HB3 -1.00 -0.01 0.01 -0.04 1.80 0.75 1s4fB1 ARG 105 HG2 -0.23 0.23 -0.16 -0.04 1.67 1.47 1s4fB1 ARG 105 HG3 -0.30 -0.23 0.08 -0.04 1.67 1.18 1s4fB1 ARG 105 HD2 -0.19 -0.08 0.01 -0.04 3.22 2.92 1s4fB1 ARG 105 HD3 -0.20 0.08 0.03 -0.04 3.22 3.10 1s4fB1 PHE 106 H -0.31 0.28 0.23 -0.55 8.34 7.98 1s4fB1 PHE 106 HA 0.01 0.22 0.84 -0.75 4.62 4.94 1s4fB1 PHE 106 HB2 0.04 0.06 0.01 -0.04 3.15 3.23 1s4fB1 PHE 106 HB3 0.04 -0.09 0.16 -0.04 3.06 3.13 1s4fB1 PHE 106 HD2 0.05 0.09 -0.19 -0.04 7.28 7.18 1s4fB1 PHE 106 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 1s4fB1 PHE 106 HZ 0.14 -0.04 -0.04 -0.04 7.32 7.35 1s4fB1 GLN 107 H 0.20 0.11 0.15 -0.55 8.47 8.38 1s4fB1 GLN 107 HA 0.05 0.17 0.75 -0.75 4.36 4.58 1s4fB1 GLN 107 HB2 0.06 -0.00 0.08 -0.04 2.15 2.25 1s4fB1 GLN 107 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 1s4fB1 GLN 107 HG2 0.01 0.24 -0.02 -0.04 2.40 2.59 1s4fB1 GLN 107 HG3 0.01 -0.04 0.15 -0.04 2.39 2.47 1s4fB1 GLN 107 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1s4fB1 GLN 107 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 1s4fB1 GLY 108 H 0.01 0.23 0.19 -0.55 8.43 8.32 1s4fB1 GLY 108 HA2 0.02 0.01 0.24 -0.51 4.01 3.76 1s4fB1 GLY 108 HA3 0.00 0.20 0.26 -0.51 4.01 3.96 1s4fB1 ASN 109 H 0.00 0.10 0.08 -0.55 8.53 8.17 1s4fB1 ASN 109 HA -0.03 0.20 0.75 -0.75 4.76 4.93 1s4fB1 ASN 109 HB2 -0.01 0.10 -0.24 -0.04 2.88 2.69 1s4fB1 ASN 109 HB3 -0.01 -0.02 0.10 -0.04 2.79 2.82 1s4fB1 ASN 109 HD21 -0.09 0.04 0.03 -0.04 7.03 6.98 1s4fB1 ASN 109 HD22 -0.04 -0.06 0.21 -0.04 7.74 7.81 1s4fB1 LEU 110 H -0.01 0.04 0.08 -0.55 8.37 7.93 1s4fB1 LEU 110 HA -0.01 0.25 0.80 -0.75 4.35 4.64 1s4fB1 LEU 110 HB2 -0.01 -0.07 0.06 -0.04 1.64 1.58 1s4fB1 LEU 110 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 1s4fB1 LEU 110 HG -0.00 -0.07 -0.07 -0.04 1.64 1.45 1s4fB1 LEU 110 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 1s4fB1 LEU 110 HD23 -0.00 0.03 -0.00 -0.04 0.89 0.88 1s4fB1 ASN 111 H -0.02 -0.02 -0.02 -0.55 8.53 7.92 1s4fB1 ASN 111 HA -0.02 0.07 0.27 -0.75 4.76 4.32 1s4fB1 ASN 111 HB2 -0.03 0.01 -0.13 -0.04 2.88 2.69 1s4fB1 ASN 111 HB3 -0.02 0.14 -0.14 -0.04 2.79 2.73 1s4fB1 ASN 111 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.94 1s4fB1 ASN 111 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 1s4fB1 THR 112 H -0.01 -0.06 -0.23 -0.55 8.28 7.42 1s4fB1 THR 112 HA -0.01 0.08 0.42 -0.75 4.39 4.13 1s4fB1 THR 112 HB -0.01 -0.17 0.05 -0.04 4.32 4.15 1s4fB1 THR 112 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1s4fB1 LYS 113 H -0.01 0.10 0.17 -0.55 8.42 8.13 1s4fB1 LYS 113 HA -0.01 0.29 0.93 -0.75 4.32 4.77 1s4fB1 LYS 113 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1s4fB1 LYS 113 HB3 -0.01 -0.00 0.16 -0.04 1.79 1.90 1s4fB1 LYS 113 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.35 1s4fB1 LYS 113 HG3 -0.01 0.21 -0.14 -0.04 1.46 1.47 1s4fB1 LYS 113 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1s4fB1 LYS 113 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1s4fB1 LYS 113 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1s4fB1 LYS 113 HE3 -0.01 0.14 0.03 -0.04 2.99 3.10 1s4fB1 LYS 114 H -0.01 -0.10 0.01 -0.55 8.42 7.77 1s4fB1 LYS 114 HA -0.01 0.21 0.69 -0.75 4.32 4.46 1s4fB1 LYS 114 HB2 -0.01 -0.05 -0.03 -0.04 1.87 1.75 1s4fB1 LYS 114 HB3 -0.00 0.01 0.12 -0.04 1.79 1.87 1s4fB1 LYS 114 HG2 -0.01 -0.05 -0.50 -0.04 1.46 0.87 1s4fB1 LYS 114 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.33 1s4fB1 LYS 114 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 1s4fB1 LYS 114 HD3 -0.00 0.16 0.14 -0.04 1.68 1.94 1s4fB1 LYS 114 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.98 1s4fB1 LYS 114 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1s4fB1 MET 115 H -0.01 0.01 -0.07 -0.55 8.47 7.86 1s4fB1 MET 115 HA -0.01 0.19 0.87 -0.75 4.52 4.82 1s4fB1 MET 115 HB2 -0.01 -0.05 -0.16 -0.04 2.15 1.88 1s4fB1 MET 115 HB3 -0.01 -0.03 -0.06 -0.04 2.03 1.89 1s4fB1 MET 115 HG2 -0.01 0.13 -0.07 -0.04 2.63 2.64 1s4fB1 MET 115 HG3 -0.01 0.01 0.06 -0.04 2.56 2.58 1s4fB1 MET 115 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 1s4fB1 LEU 116 H -0.01 0.14 0.10 -0.55 8.37 8.05 1s4fB1 LEU 116 HA -0.02 0.09 0.48 -0.75 4.35 4.15 1s4fB1 LEU 116 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 1s4fB1 LEU 116 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 1s4fB1 LEU 116 HG -0.03 -0.01 -0.11 -0.04 1.64 1.45 1s4fB1 LEU 116 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.85 1s4fB1 LEU 116 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1s4fB1 ASN 117 H -0.02 0.20 0.04 -0.55 8.53 8.20 1s4fB1 ASN 117 HA -0.03 0.18 0.78 -0.75 4.76 4.94 1s4fB1 ASN 117 HB2 -0.02 0.00 -0.04 -0.04 2.88 2.79 1s4fB1 ASN 117 HB3 -0.02 0.06 0.15 -0.04 2.79 2.95 1s4fB1 ASN 117 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.94 1s4fB1 ASN 117 HD22 -0.02 0.12 -0.01 -0.04 7.74 7.79 1s4fB1 PRO 118 HA -0.03 0.04 0.36 -0.51 4.44 4.30 1s4fB1 PRO 118 HB2 -0.07 -0.03 0.02 -0.04 2.28 2.16 1s4fB1 PRO 118 HB3 -0.07 0.05 0.02 -0.04 2.02 1.98 1s4fB1 PRO 118 HG2 -0.09 0.02 -0.04 -0.04 2.03 1.89 1s4fB1 PRO 118 HG3 -0.06 0.02 -0.02 -0.04 2.03 1.93 1s4fB1 PRO 118 HD2 -0.05 0.14 -0.00 -0.04 3.68 3.72 1s4fB1 PRO 118 HD3 -0.04 0.11 -0.76 -0.04 3.65 2.92 1s4fB1 GLY 119 H -0.04 0.17 -0.12 -0.55 8.43 7.89 1s4fB1 GLY 119 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 1s4fB1 GLY 119 HA3 -0.01 0.17 0.34 -0.51 4.01 4.00 1s4fB1 LYS 120 H 0.05 0.43 -0.10 -0.55 8.42 8.25 1s4fB1 LYS 120 HA 0.04 0.11 0.78 -0.75 4.32 4.50 1s4fB1 LYS 120 HB2 0.08 -0.01 -0.14 -0.04 1.87 1.76 1s4fB1 LYS 120 HB3 0.21 -0.00 -0.10 -0.04 1.79 1.86 1s4fB1 LYS 120 HG2 0.24 0.28 -0.12 -0.04 1.46 1.82 1s4fB1 LYS 120 HG3 0.09 -0.08 0.09 -0.04 1.46 1.52 1s4fB1 LYS 120 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.68 1s4fB1 LYS 120 HD3 0.14 -0.02 -0.05 -0.04 1.68 1.72 1s4fB1 LYS 120 HE2 0.10 0.10 -0.02 -0.04 2.99 3.12 1s4fB1 LYS 120 HE3 0.05 -0.06 0.00 -0.04 2.99 2.95 1s4fB1 LEU 121 H 0.05 0.16 0.14 -0.55 8.37 8.17 1s4fB1 LEU 121 HA -0.05 0.15 0.83 -0.75 4.35 4.52 1s4fB1 LEU 121 HB2 0.03 0.12 0.09 -0.04 1.64 1.84 1s4fB1 LEU 121 HB3 -0.00 -0.06 0.17 -0.04 1.64 1.71 1s4fB1 LEU 121 HG -0.01 -0.01 -0.01 -0.04 1.64 1.57 1s4fB1 LEU 121 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1s4fB1 LEU 121 HD23 -0.05 0.04 -0.35 -0.04 0.89 0.49 1s4fB1 SER 122 H -0.05 0.23 0.21 -0.55 8.46 8.30 1s4fB1 SER 122 HA 0.71 0.14 0.55 -0.75 4.49 5.13 1s4fB1 SER 122 HB2 0.20 -0.07 0.13 -0.04 3.95 4.17 1s4fB1 SER 122 HB3 -0.20 0.05 0.10 -0.04 3.93 3.83 1s4fB1 GLU 123 H 0.05 -0.03 -0.26 -0.55 8.60 7.82 1s4fB1 GLU 123 HA 0.03 0.20 0.91 -0.75 4.29 4.68 1s4fB1 GLU 123 HB2 0.02 -0.09 0.03 -0.04 2.09 2.01 1s4fB1 GLU 123 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 1s4fB1 GLU 123 HG2 0.00 0.15 -0.14 -0.04 2.34 2.32 1s4fB1 GLU 123 HG3 -0.00 -0.08 -0.14 -0.04 2.34 2.07 1s4fB1 GLN 124 H 0.01 0.72 0.25 -0.55 8.47 8.90 1s4fB1 GLN 124 HA 0.01 0.11 0.73 -0.75 4.36 4.46 1s4fB1 GLN 124 HB2 -0.01 0.04 -0.41 -0.04 2.15 1.74 1s4fB1 GLN 124 HB3 -0.02 -0.01 -0.24 -0.04 2.02 1.71 1s4fB1 GLN 124 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.26 1s4fB1 GLN 124 HG3 -0.00 0.01 0.01 -0.04 2.39 2.37 1s4fB1 GLN 124 HE21 -0.06 0.01 -0.07 -0.04 6.97 6.81 1s4fB1 GLN 124 HE22 -0.03 0.02 -0.06 -0.04 7.69 7.58 1s4fB1 LEU 125 H 0.00 0.16 0.11 -0.55 8.37 8.09 1s4fB1 LEU 125 HA 0.00 0.17 1.13 -0.75 4.35 4.89 1s4fB1 LEU 125 HB2 0.00 -0.09 0.17 -0.04 1.64 1.69 1s4fB1 LEU 125 HB3 -0.00 0.07 0.12 -0.04 1.64 1.78 1s4fB1 LEU 125 HG 0.00 0.29 0.09 -0.04 1.64 1.99 1s4fB1 LEU 125 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1s4fB1 LEU 125 HD23 0.01 -0.03 0.02 -0.04 0.89 0.84 1s4fB1 ASP 126 H -0.01 0.37 0.25 -0.55 8.40 8.46 1s4fB1 ASP 126 HA -0.02 0.03 0.27 -0.75 4.63 4.16 1s4fB1 ASP 126 HB2 -0.01 -0.06 -0.16 -0.04 2.71 2.45 1s4fB1 ASP 126 HB3 -0.01 0.04 -0.20 -0.04 2.70 2.49 1s4fB1 ARG 127 H -0.02 0.13 0.11 -0.55 8.46 8.13 1s4fB1 ARG 127 HA -0.01 0.23 0.60 -0.75 4.34 4.41 1s4fB1 ARG 127 HB2 -0.02 0.05 0.10 -0.04 1.90 2.00 1s4fB1 ARG 127 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.84 1s4fB1 ARG 127 HG2 -0.01 0.02 0.21 -0.04 1.67 1.84 1s4fB1 ARG 127 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 1s4fB1 ARG 127 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 1s4fB1 ARG 127 HD3 -0.01 0.01 -0.26 -0.04 3.22 2.91 1s4fB1 GLU 128 H -0.01 -0.03 -0.45 -0.55 8.60 7.57 1s4fB1 GLU 128 HA -0.01 0.24 0.75 -0.75 4.29 4.51 1s4fB1 GLU 128 HB2 -0.01 -0.01 -0.16 -0.04 2.09 1.87 1s4fB1 GLU 128 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1s4fB1 GLU 128 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1s4fB1 GLU 128 HG3 -0.01 0.01 0.16 -0.04 2.34 2.46 1s4fB1 GLY 129 H -0.01 0.35 -0.30 -0.55 8.43 7.93 1s4fB1 GLY 129 HA2 -0.00 0.05 0.30 -0.51 4.01 3.86 1s4fB1 GLY 129 HA3 -0.00 0.21 0.94 -0.51 4.01 4.64 1s4fB1 ARG 130 H -0.01 0.10 -0.19 -0.55 8.46 7.81 1s4fB1 ARG 130 HA -0.00 0.07 0.32 -0.75 4.34 3.97 1s4fB1 ARG 130 HB2 -0.01 -0.10 0.01 -0.04 1.90 1.77 1s4fB1 ARG 130 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.74 1s4fB1 ARG 130 HG2 -0.01 0.03 0.05 -0.04 1.67 1.70 1s4fB1 ARG 130 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 1s4fB1 ARG 130 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1s4fB1 ARG 130 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1s4fB1 LYS 131 H -0.00 0.16 0.12 -0.55 8.42 8.14 1s4fB1 LYS 131 HA 0.00 0.25 1.19 -0.75 4.32 5.00 1s4fB1 LYS 131 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 1s4fB1 LYS 131 HB3 0.01 -0.06 0.24 -0.04 1.79 1.93 1s4fB1 LYS 131 HG2 0.01 0.04 -0.14 -0.04 1.46 1.33 1s4fB1 LYS 131 HG3 0.01 0.04 -0.07 -0.04 1.46 1.40 1s4fB1 LYS 131 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.59 1s4fB1 LYS 131 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1s4fB1 LYS 131 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1s4fB1 LYS 131 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1s4fB1 ARG 132 H -0.01 0.12 0.10 -0.55 8.46 8.12 1s4fB1 ARG 132 HA -0.01 0.11 0.72 -0.75 4.34 4.41 1s4fB1 ARG 132 HB2 -0.02 0.24 0.06 -0.04 1.90 2.14 1s4fB1 ARG 132 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.82 1s4fB1 ARG 132 HG2 -0.02 -0.13 -0.04 -0.04 1.67 1.44 1s4fB1 ARG 132 HG3 -0.01 0.05 -0.03 -0.04 1.67 1.64 1s4fB1 ARG 132 HD2 -0.02 -0.14 -0.08 -0.04 3.22 2.94 1s4fB1 ARG 132 HD3 -0.03 0.13 -0.16 -0.04 3.22 3.12 1s4fB1 ASN 133 H -0.00 0.14 0.21 -0.55 8.53 8.33 1s4fB1 ASN 133 HA 0.01 0.14 0.82 -0.75 4.76 4.98 1s4fB1 ASN 133 HB2 0.02 0.08 0.14 -0.04 2.88 3.07 1s4fB1 ASN 133 HB3 0.04 -0.02 0.04 -0.04 2.79 2.80 1s4fB1 ASN 133 HD21 -0.12 -0.02 -0.00 -0.04 7.03 6.85 1s4fB1 ASN 133 HD22 -0.05 0.02 0.01 -0.04 7.74 7.67 1s4fB1 ILE 134 H 0.03 0.43 0.24 -0.55 8.25 8.40 1s4fB1 ILE 134 HA -0.16 0.06 0.45 -0.75 4.18 3.77 1s4fB1 ILE 134 HB -0.20 -0.06 0.13 -0.04 1.89 1.71 1s4fB1 ILE 134 HG12 -0.10 -0.05 -0.17 -0.04 1.49 1.13 1s4fB1 ILE 134 HG13 -0.00 0.02 -0.23 -0.04 1.21 0.96 1s4fB1 ILE 134 HG23 -0.91 0.00 -0.17 -0.04 0.93 -0.20 1s4fB1 ILE 134 HD13 0.08 0.01 -0.13 -0.04 0.88 0.79 1s4fB1 TYR 135 H 0.15 -0.03 -0.00 -0.55 8.29 7.86 1s4fB1 TYR 135 HA 0.02 0.34 0.73 -0.75 4.56 4.90 1s4fB1 TYR 135 HB2 0.08 -0.09 -0.01 -0.04 3.06 3.00 1s4fB1 TYR 135 HB3 0.03 -0.00 0.18 -0.04 2.98 3.15 1s4fB1 TYR 135 HD2 0.05 -0.03 -0.19 -0.04 7.15 6.94 1s4fB1 TYR 135 HE2 -0.39 0.04 -0.10 -0.04 6.85 6.36 1s4fB1 ASN 136 H 0.22 0.27 0.19 -0.55 8.53 8.67 1s4fB1 ASN 136 HA 0.15 0.18 0.86 -0.75 4.76 5.19 1s4fB1 ASN 136 HB2 0.09 0.05 0.21 -0.04 2.88 3.18 1s4fB1 ASN 136 HB3 0.12 -0.17 0.04 -0.04 2.79 2.73 1s4fB1 ASN 136 HD21 0.18 0.33 -0.32 -0.04 7.03 7.18 1s4fB1 ASN 136 HD22 0.08 0.18 -0.06 -0.04 7.74 7.89 1s4fB1 HIS 137 H 0.20 0.27 0.06 -0.55 8.41 8.40 1s4fB1 HIS 137 HA 0.08 0.07 0.27 -0.75 4.63 4.30 1s4fB1 HIS 137 HB2 0.06 0.10 0.17 -0.04 3.26 3.55 1s4fB1 HIS 137 HB3 0.05 -0.18 0.19 -0.04 3.20 3.22 1s4fB1 HIS 137 HD2 0.03 0.00 0.03 -0.04 6.97 6.99 1s4fB1 HIS 137 HE1 0.02 0.05 -0.02 -0.04 7.75 7.75 1s4fB1 GLN 138 H 0.07 0.12 0.01 -0.55 8.47 8.13 1s4fB1 GLN 138 HA -0.08 0.06 0.36 -0.75 4.36 3.94 1s4fB1 GLN 138 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 1s4fB1 GLN 138 HB3 -0.03 0.10 0.05 -0.04 2.02 2.09 1s4fB1 GLN 138 HG2 0.02 -0.05 0.08 -0.04 2.40 2.41 1s4fB1 GLN 138 HG3 -0.01 0.05 0.06 -0.04 2.39 2.45 1s4fB1 GLN 138 HE21 -0.21 0.05 0.02 -0.04 6.97 6.78 1s4fB1 GLN 138 HE22 -0.04 -0.02 0.02 -0.04 7.69 7.60 1s4fB1 ILE 139 H 0.03 0.05 -0.18 -0.55 8.25 7.60 1s4fB1 ILE 139 HA -0.02 0.03 0.35 -0.75 4.18 3.79 1s4fB1 ILE 139 HB 0.02 0.03 0.13 -0.04 1.89 2.02 1s4fB1 ILE 139 HG12 -0.06 0.02 0.00 -0.04 1.49 1.40 1s4fB1 ILE 139 HG13 -0.02 -0.14 0.04 -0.04 1.21 1.06 1s4fB1 ILE 139 HG23 -0.07 0.04 -0.27 -0.04 0.93 0.60 1s4fB1 ILE 139 HD13 -0.10 0.04 0.04 -0.04 0.88 0.82 1s4fB1 GLY 140 H 0.07 0.87 0.00 -0.55 8.43 8.83 1s4fB1 GLY 140 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 1s4fB1 GLY 140 HA3 0.06 -0.01 0.28 -0.51 4.01 3.82 1s4fB1 THR 141 H 0.11 1.07 0.09 -0.55 8.28 9.00 1s4fB1 THR 141 HA 0.07 0.02 0.40 -0.75 4.39 4.12 1s4fB1 THR 141 HB -0.01 0.03 0.10 -0.04 4.32 4.40 1s4fB1 THR 141 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1s4fB1 ILE 142 H 0.00 0.71 -0.00 -0.55 8.25 8.41 1s4fB1 ILE 142 HA -0.01 -0.02 0.42 -0.75 4.18 3.81 1s4fB1 ILE 142 HB -0.02 0.15 0.19 -0.04 1.89 2.17 1s4fB1 ILE 142 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.39 1s4fB1 ILE 142 HG13 -0.03 0.19 0.09 -0.04 1.21 1.43 1s4fB1 ILE 142 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1s4fB1 ILE 142 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.66 1s4fB1 MET 143 H -0.01 0.61 -0.05 -0.55 8.47 8.47 1s4fB1 MET 143 HA 0.01 -0.11 0.33 -0.75 4.52 3.99 1s4fB1 MET 143 HB2 -0.03 0.15 0.07 -0.04 2.15 2.30 1s4fB1 MET 143 HB3 -0.02 -0.10 0.02 -0.04 2.03 1.89 1s4fB1 MET 143 HG2 -0.03 -0.12 -0.00 -0.04 2.63 2.44 1s4fB1 MET 143 HG3 -0.03 0.48 0.11 -0.04 2.56 3.08 1s4fB1 MET 143 HE3 -0.06 -0.03 -0.07 -0.04 2.10 1.90 1s4fB1 SER 144 H 0.02 0.27 -0.60 -0.55 8.46 7.60 1s4fB1 SER 144 HA 0.04 0.19 0.66 -0.75 4.49 4.62 1s4fB1 SER 144 HB2 0.03 0.12 0.27 -0.04 3.95 4.33 1s4fB1 SER 144 HB3 0.03 -0.08 0.07 -0.04 3.93 3.91 1s4fB1 SER 145 H 0.01 0.57 0.18 -0.55 8.46 8.67 1s4fB1 SER 145 HA 0.00 -0.08 0.39 -0.75 4.49 4.05 1s4fB1 SER 145 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 1s4fB1 SER 145 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.83 1s4fB1 ALA 146 H 0.02 0.27 -0.35 -0.55 8.40 7.79 1s4fB1 ALA 146 HA 0.01 0.02 0.59 -0.75 4.34 4.21 1s4fB1 ALA 146 HB3 0.03 -0.05 0.07 -0.04 1.41 1.42 1s4fB1 GLY 147 H 0.02 -0.09 0.09 -0.55 8.43 7.92 1s4fB1 GLY 147 HA2 0.04 0.22 0.28 -0.51 4.01 4.04 1s4fB1 GLY 147 HA3 0.03 -0.27 0.44 -0.51 4.01 3.71 1s4fB1 ILE 148 H 0.07 0.64 -0.37 -0.55 8.25 8.04 1s4fB1 ILE 148 HA 0.13 0.49 0.94 -0.75 4.18 4.99 1s4fB1 ILE 148 HB 0.04 0.30 0.10 -0.04 1.89 2.28 1s4fB1 ILE 148 HG12 0.19 -0.09 -0.11 -0.04 1.49 1.44 1s4fB1 ILE 148 HG13 0.11 -0.10 -0.08 -0.04 1.21 1.10 1s4fB1 ILE 148 HG23 0.02 -0.05 -0.19 -0.04 0.93 0.66 1s4fB1 ILE 148 HD13 0.05 -0.05 -0.02 -0.04 0.88 0.82 1s4fB1 ARG 149 H 0.07 0.49 0.23 -0.55 8.46 8.70 1s4fB1 ARG 149 HA 0.08 0.17 0.82 -0.75 4.34 4.65 1s4fB1 ARG 149 HB2 0.06 -0.02 0.23 -0.04 1.90 2.13 1s4fB1 ARG 149 HB3 0.08 -0.07 0.10 -0.04 1.80 1.87 1s4fB1 ARG 149 HG2 0.07 -0.00 -0.12 -0.04 1.67 1.57 1s4fB1 ARG 149 HG3 0.08 0.15 -0.03 -0.04 1.67 1.83 1s4fB1 ARG 149 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.21 1s4fB1 ARG 149 HD3 0.07 0.19 0.08 -0.04 3.22 3.52 1s4fB1 LEU 150 H -0.02 0.33 0.03 -0.55 8.37 8.16 1s4fB1 LEU 150 HA -0.21 0.03 0.24 -0.75 4.35 3.66 1s4fB1 LEU 150 HB2 -0.72 -0.02 -0.01 -0.04 1.64 0.86 1s4fB1 LEU 150 HB3 -1.34 0.00 0.00 -0.04 1.64 0.27 1s4fB1 LEU 150 HG -0.07 0.12 0.04 -0.04 1.64 1.69 1s4fB1 LEU 150 HD13 -0.37 -0.01 -0.03 -0.04 0.93 0.48 1s4fB1 LEU 150 HD23 -0.26 -0.00 -0.07 -0.04 0.89 0.52 1s4fB1 GLU 151 H -0.07 -0.00 -0.64 -0.55 8.60 7.34 1s4fB1 GLU 151 HA -0.07 0.07 0.36 -0.75 4.29 3.89 1s4fB1 GLU 151 HB2 0.04 0.10 -0.06 -0.04 2.09 2.12 1s4fB1 GLU 151 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 1s4fB1 GLU 151 HG2 0.19 -0.04 0.04 -0.04 2.34 2.49 1s4fB1 GLU 151 HG3 0.07 -0.05 -0.12 -0.04 2.34 2.20 1s4fB1 LYS 152 H 0.05 0.80 -0.14 -0.55 8.42 8.58 1s4fB1 LYS 152 HA 0.27 0.18 0.69 -0.75 4.32 4.71 1s4fB1 LYS 152 HB2 0.10 -0.09 -0.09 -0.04 1.87 1.75 1s4fB1 LYS 152 HB3 0.14 0.18 0.09 -0.04 1.79 2.16 1s4fB1 LYS 152 HG2 0.07 -0.03 0.08 -0.04 1.46 1.53 1s4fB1 LYS 152 HG3 0.07 0.15 -0.02 -0.04 1.46 1.61 1s4fB1 LYS 152 HD2 0.04 -0.04 -0.49 -0.04 1.69 1.15 1s4fB1 LYS 152 HD3 0.03 -0.08 -0.08 -0.04 1.68 1.51 1s4fB1 LYS 152 HE2 0.02 0.07 -0.02 -0.04 2.99 3.02 1s4fB1 LYS 152 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.79 1s4fB1 LEU 153 H 0.09 0.38 -0.33 -0.55 8.37 7.96 1s4fB1 LEU 153 HA -0.02 0.01 0.42 -0.75 4.35 4.01 1s4fB1 LEU 153 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 1s4fB1 LEU 153 HB3 -0.04 -0.08 -0.11 -0.04 1.64 1.37 1s4fB1 LEU 153 HG -0.05 0.03 -0.05 -0.04 1.64 1.53 1s4fB1 LEU 153 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.70 1s4fB1 LEU 153 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.60 1s4fB1 PRO 154 HA -2.12 0.15 0.18 -0.51 4.44 2.13 1s4fB1 PRO 154 HB2 -0.43 -0.26 0.16 -0.04 2.28 1.70 1s4fB1 PRO 154 HB3 -0.74 0.11 -0.17 -0.04 2.02 1.18 1s4fB1 PRO 154 HG2 -0.18 -0.17 0.04 -0.04 2.03 1.68 1s4fB1 PRO 154 HG3 -0.13 0.23 0.08 -0.04 2.03 2.17 1s4fB1 PRO 154 HD2 -0.18 0.00 -0.09 -0.04 3.68 3.38 1s4fB1 PRO 154 HD3 -0.08 0.19 0.22 -0.04 3.65 3.94 1s4fB1 ILE 155 H -0.46 0.51 0.32 -0.55 8.25 8.06 1s4fB1 ILE 155 HA -0.21 0.15 0.63 -0.75 4.18 4.01 1s4fB1 ILE 155 HB -0.12 -0.04 -0.52 -0.04 1.89 1.16 1s4fB1 ILE 155 HG12 -0.04 0.00 -0.24 -0.04 1.49 1.17 1s4fB1 ILE 155 HG13 -0.07 -0.08 -0.26 -0.04 1.21 0.77 1s4fB1 ILE 155 HG23 -0.00 0.14 -0.07 -0.04 0.93 0.96 1s4fB1 ILE 155 HD13 0.00 -0.03 -0.22 -0.04 0.88 0.60 1s4fB1 VAL 156 H -0.08 0.48 0.25 -0.55 8.24 8.34 1s4fB1 VAL 156 HA 0.04 0.24 0.87 -0.75 4.13 4.53 1s4fB1 VAL 156 HB 0.08 0.19 -0.08 -0.04 2.12 2.27 1s4fB1 VAL 156 HG13 0.16 -0.00 -0.44 -0.04 0.97 0.65 1s4fB1 VAL 156 HG23 0.01 0.04 -0.36 -0.04 0.95 0.60 1s4fB1 ARG 157 H 0.02 0.20 0.19 -0.55 8.46 8.32 1s4fB1 ARG 157 HA -0.01 0.17 0.71 -0.75 4.34 4.46 1s4fB1 ARG 157 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 1s4fB1 ARG 157 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 1s4fB1 ARG 157 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.57 1s4fB1 ARG 157 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.60 1s4fB1 ARG 157 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.16 1s4fB1 ARG 157 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 1s4fB1 ALA 158 H -0.00 0.24 0.26 -0.55 8.40 8.35 1s4fB1 ALA 158 HA 0.02 0.13 0.92 -0.75 4.34 4.66 1s4fB1 ALA 158 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 1s4fB1 GLN 159 H 0.03 0.48 0.16 -0.55 8.47 8.59 1s4fB1 GLN 159 HA 0.02 -0.03 0.41 -0.75 4.36 4.01 1s4fB1 GLN 159 HB2 0.04 0.03 0.09 -0.04 2.15 2.26 1s4fB1 GLN 159 HB3 0.03 -0.12 0.02 -0.04 2.02 1.91 1s4fB1 GLN 159 HG2 0.03 0.02 -0.04 -0.04 2.40 2.36 1s4fB1 GLN 159 HG3 0.03 0.11 -0.17 -0.04 2.39 2.32 1s4fB1 GLN 159 HE21 0.03 0.01 -0.04 -0.04 6.97 6.92 1s4fB1 GLN 159 HE22 0.03 -0.08 -0.04 -0.04 7.69 7.56 1s4fB1 THR 160 H -0.00 0.09 0.24 -0.55 8.28 8.06 1s4fB1 THR 160 HA -0.04 0.23 0.77 -0.75 4.39 4.59 1s4fB1 THR 160 HB -0.03 0.05 0.12 -0.04 4.32 4.43 1s4fB1 THR 160 HG23 -0.05 -0.03 -0.08 -0.04 1.22 1.02 1s4fB1 ASP 161 H 0.01 0.01 -0.02 -0.55 8.40 7.85 1s4fB1 ASP 161 HA -0.00 0.12 0.45 -0.75 4.63 4.44 1s4fB1 ASP 161 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 1s4fB1 ASP 161 HB3 0.01 0.09 0.12 -0.04 2.70 2.88 1s4fB1 THR 162 H 0.00 0.20 0.20 -0.55 8.28 8.13 1s4fB1 THR 162 HA 0.12 0.09 0.37 -0.75 4.39 4.22 1s4fB1 THR 162 HB -0.08 -0.02 0.13 -0.04 4.32 4.30 1s4fB1 THR 162 HG23 -0.50 0.01 -0.09 -0.04 1.22 0.60 1s4fB1 LYS 163 H -0.03 0.09 -0.18 -0.55 8.42 7.75 1s4fB1 LYS 163 HA -0.04 0.09 0.35 -0.75 4.32 3.97 1s4fB1 LYS 163 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 1s4fB1 LYS 163 HB3 0.01 -0.09 0.04 -0.04 1.79 1.70 1s4fB1 LYS 163 HG2 0.01 0.03 -0.05 -0.04 1.46 1.42 1s4fB1 LYS 163 HG3 0.02 0.03 -0.31 -0.04 1.46 1.16 1s4fB1 LYS 163 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 1s4fB1 LYS 163 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1s4fB1 LYS 163 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1s4fB1 LYS 163 HE3 0.01 0.00 -0.09 -0.04 2.99 2.87 1s4fB1 THR 164 H 0.04 0.16 -0.20 -0.55 8.28 7.73 1s4fB1 THR 164 HA 0.05 0.13 0.66 -0.75 4.39 4.48 1s4fB1 THR 164 HB 0.05 0.02 0.10 -0.04 4.32 4.45 1s4fB1 THR 164 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 1s4fB1 PHE 165 H 0.18 0.36 -0.32 -0.55 8.34 8.01 1s4fB1 PHE 165 HA 0.05 0.12 0.45 -0.75 4.62 4.49 1s4fB1 PHE 165 HB2 0.03 0.13 -0.15 -0.04 3.15 3.12 1s4fB1 PHE 165 HB3 0.01 -0.03 0.10 -0.04 3.06 3.10 1s4fB1 PHE 165 HD2 0.10 -0.00 -0.04 -0.04 7.28 7.30 1s4fB1 PHE 165 HE2 0.13 -0.08 -0.14 -0.04 7.38 7.24 1s4fB1 PHE 165 HZ 0.13 0.04 -0.59 -0.04 7.32 6.86 1s4fB1 HIS 166 H 0.09 0.70 -0.02 -0.55 8.41 8.64 1s4fB1 HIS 166 HA -0.37 0.01 0.40 -0.75 4.63 3.92 1s4fB1 HIS 166 HB2 -0.04 0.16 0.09 -0.04 3.26 3.43 1s4fB1 HIS 166 HB3 -0.10 0.00 -0.04 -0.04 3.20 3.02 1s4fB1 HIS 166 HD2 -0.30 -0.04 -0.12 -0.04 6.97 6.47 1s4fB1 HIS 166 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1s4fB1 GLU 167 H 0.05 0.19 -0.36 -0.55 8.60 7.94 1s4fB1 GLU 167 HA -0.00 0.04 0.35 -0.75 4.29 3.92 1s4fB1 GLU 167 HB2 0.03 0.18 0.19 -0.04 2.09 2.45 1s4fB1 GLU 167 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 1s4fB1 GLU 167 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 1s4fB1 GLU 167 HG3 0.03 0.43 0.38 -0.04 2.34 3.15 1s4fB1 ALA 168 H 0.03 0.56 -0.25 -0.55 8.40 8.19 1s4fB1 ALA 168 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 1s4fB1 ALA 168 HB3 0.06 0.06 0.10 -0.04 1.41 1.59 1s4fB1 ILE 169 H -0.19 0.45 -0.14 -0.55 8.25 7.82 1s4fB1 ILE 169 HA -0.15 -0.05 0.33 -0.75 4.18 3.55 1s4fB1 ILE 169 HB -0.34 0.13 0.10 -0.04 1.89 1.73 1s4fB1 ILE 169 HG12 -0.23 -0.04 -0.04 -0.04 1.49 1.14 1s4fB1 ILE 169 HG13 -0.43 0.11 0.03 -0.04 1.21 0.88 1s4fB1 ILE 169 HG23 -0.57 -0.01 -0.17 -0.04 0.93 0.14 1s4fB1 ILE 169 HD13 -0.61 -0.03 -0.10 -0.04 0.88 0.10 1s4fB1 ARG 170 H -0.13 0.58 -0.28 -0.55 8.46 8.08 1s4fB1 ARG 170 HA -0.14 -0.02 0.58 -0.75 4.34 4.01 1s4fB1 ARG 170 HB2 -0.07 0.14 0.19 -0.04 1.90 2.12 1s4fB1 ARG 170 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.67 1s4fB1 ARG 170 HG2 -0.12 -0.03 0.02 -0.04 1.67 1.50 1s4fB1 ARG 170 HG3 -0.13 0.02 -0.01 -0.04 1.67 1.51 1s4fB1 ARG 170 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.12 1s4fB1 ARG 170 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.03 1s4fB1 ASP 171 H -0.05 0.63 0.07 -0.55 8.40 8.50 1s4fB1 ASP 171 HA -0.03 0.05 0.42 -0.75 4.63 4.32 1s4fB1 ASP 171 HB2 -0.01 0.03 0.07 -0.04 2.71 2.76 1s4fB1 ASP 171 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.64 1s4fB1 LYS 172 H -0.05 0.20 -0.31 -0.55 8.42 7.70 1s4fB1 LYS 172 HA -0.02 0.24 0.96 -0.75 4.32 4.75 1s4fB1 LYS 172 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 1s4fB1 LYS 172 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.68 1s4fB1 LYS 172 HG2 0.00 0.11 -0.18 -0.04 1.46 1.35 1s4fB1 LYS 172 HG3 0.00 -0.04 -0.36 -0.04 1.46 1.02 1s4fB1 LYS 172 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1s4fB1 LYS 172 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.57 1s4fB1 LYS 172 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1s4fB1 LYS 172 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 1s4fB1 ILE 173 H -0.08 0.24 0.12 -0.55 8.25 7.98 1s4fB1 ILE 173 HA -0.05 0.22 0.79 -0.75 4.18 4.39 1s4fB1 ILE 173 HB -0.18 0.08 0.14 -0.04 1.89 1.89 1s4fB1 ILE 173 HG12 0.00 0.05 -0.11 -0.04 1.49 1.38 1s4fB1 ILE 173 HG13 -0.03 -0.06 -0.06 -0.04 1.21 1.02 1s4fB1 ILE 173 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1s4fB1 ILE 173 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.78 1s4fB1 ASP 174 H -0.13 0.35 0.08 -0.55 8.40 8.16 1s4fB1 ASP 174 HA -0.12 -0.01 0.46 -0.75 4.63 4.21 1s4fB1 ASP 174 HB2 -0.17 -0.08 0.15 -0.04 2.71 2.57 1s4fB1 ASP 174 HB3 -0.09 0.22 0.30 -0.04 2.70 3.09 1s4fB1 LYS 175 H -0.06 0.50 0.27 -0.55 8.42 8.59 1s4fB1 LYS 175 HA -0.04 0.05 0.69 -0.75 4.32 4.27 1s4fB1 LYS 175 HB2 -0.04 0.02 0.05 -0.04 1.87 1.86 1s4fB1 LYS 175 HB3 -0.04 0.02 -0.26 -0.04 1.79 1.47 1s4fB1 LYS 175 HG2 -0.05 -0.03 -0.28 -0.04 1.46 1.07 1s4fB1 LYS 175 HG3 -0.04 -0.00 -0.08 -0.04 1.46 1.30 1s4fB1 LYS 175 HD2 -0.04 -0.09 -0.05 -0.04 1.69 1.46 1s4fB1 LYS 175 HD3 -0.05 0.12 0.10 -0.04 1.68 1.80 1s4fB1 LYS 175 HE2 -0.06 0.05 -0.00 -0.04 2.99 2.94 1s4fB1 LYS 175 HE3 -0.05 -0.09 -0.00 -0.04 2.99 2.80 1s4fB1 SER 176 H -0.03 0.08 0.13 -0.55 8.46 8.09 1s4fB1 SER 176 HA -0.03 0.08 0.74 -0.75 4.49 4.54 1s4fB1 SER 176 HB2 -0.02 0.06 0.10 -0.04 3.95 4.04 1s4fB1 SER 176 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 1s4fB1 GLU 177 H -0.03 0.02 0.21 -0.55 8.60 8.25 1s4fB1 GLU 177 HA -0.05 0.20 0.55 -0.75 4.29 4.24 1s4fB1 GLU 177 HB2 -0.03 -0.11 0.19 -0.04 2.09 2.10 1s4fB1 GLU 177 HB3 -0.04 -0.03 0.16 -0.04 1.99 2.04 1s4fB1 GLU 177 HG2 -0.04 0.36 0.25 -0.04 2.34 2.88 1s4fB1 GLU 177 HG3 -0.03 -0.11 0.23 -0.04 2.34 2.40 1s4fB1 ASN 178 H -0.08 0.21 0.21 -0.55 8.53 8.33 1s4fB1 ASN 178 HA -0.07 0.00 0.43 -0.75 4.76 4.37 1s4fB1 ASN 178 HB2 -0.11 0.03 0.10 -0.04 2.88 2.87 1s4fB1 ASN 178 HB3 -0.12 -0.01 0.11 -0.04 2.79 2.73 1s4fB1 ASN 178 HD21 -0.09 0.03 0.03 -0.04 7.03 6.96 1s4fB1 ASN 178 HD22 -0.10 -0.09 0.06 -0.04 7.74 7.57 1s4fB1 ARG 179 H -0.06 0.07 0.18 -0.55 8.46 8.10 1s4fB1 ARG 179 HA -0.02 0.06 0.59 -0.75 4.34 4.22 1s4fB1 ARG 179 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 1s4fB1 ARG 179 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.81 1s4fB1 ARG 179 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.53 1s4fB1 ARG 179 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 1s4fB1 ARG 179 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 1s4fB1 ARG 179 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1s4fB1 GLN 180 H -0.01 0.15 0.14 -0.55 8.47 8.21 1s4fB1 GLN 180 HA -0.03 0.53 0.92 -0.75 4.36 5.02 1s4fB1 GLN 180 HB2 0.04 -0.13 0.04 -0.04 2.15 2.06 1s4fB1 GLN 180 HB3 -0.06 -0.02 -0.03 -0.04 2.02 1.86 1s4fB1 GLN 180 HG2 -0.07 0.25 -0.58 -0.04 2.40 1.96 1s4fB1 GLN 180 HG3 -0.04 0.02 -0.63 -0.04 2.39 1.70 1s4fB1 GLN 180 HE21 0.01 -0.25 0.04 -0.04 6.97 6.73 1s4fB1 GLN 180 HE22 -0.10 0.75 0.17 -0.04 7.69 8.47 1s4fB1 ASN 181 H -0.00 0.41 0.16 -0.55 8.53 8.55 1s4fB1 ASN 181 HA 0.02 0.07 0.41 -0.75 4.76 4.50 1s4fB1 ASN 181 HB2 0.04 -0.11 0.03 -0.04 2.88 2.81 1s4fB1 ASN 181 HB3 0.04 0.07 0.11 -0.04 2.79 2.97 1s4fB1 ASN 181 HD21 0.07 0.08 -0.03 -0.04 7.03 7.11 1s4fB1 ASN 181 HD22 0.08 -0.11 -0.05 -0.04 7.74 7.62 1s4fB1 PRO 182 HA 0.04 0.10 0.41 -0.51 4.44 4.48 1s4fB1 PRO 182 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 1s4fB1 PRO 182 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1s4fB1 PRO 182 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 1s4fB1 PRO 182 HG3 0.02 0.10 0.16 -0.04 2.03 2.28 1s4fB1 PRO 182 HD2 0.03 0.03 0.15 -0.04 3.68 3.84 1s4fB1 PRO 182 HD3 0.02 0.16 0.28 -0.04 3.65 4.08 1s4fB1 GLU 183 H 0.03 0.12 -0.12 -0.55 8.60 8.09 1s4fB1 GLU 183 HA 0.04 0.04 0.40 -0.75 4.29 4.01 1s4fB1 GLU 183 HB2 0.08 0.06 -0.08 -0.04 2.09 2.11 1s4fB1 GLU 183 HB3 0.06 0.03 0.07 -0.04 1.99 2.12 1s4fB1 GLU 183 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 1s4fB1 GLU 183 HG3 0.04 -0.12 -0.21 -0.04 2.34 2.01 1s4fB1 LEU 184 H -0.04 0.32 -0.41 -0.55 8.37 7.69 1s4fB1 LEU 184 HA -0.30 -0.03 0.25 -0.75 4.35 3.52 1s4fB1 LEU 184 HB2 -0.16 0.66 0.11 -0.04 1.64 2.20 1s4fB1 LEU 184 HB3 -0.48 -0.10 0.04 -0.04 1.64 1.06 1s4fB1 LEU 184 HG -0.23 -0.02 0.03 -0.04 1.64 1.39 1s4fB1 LEU 184 HD13 -0.38 0.01 0.01 -0.04 0.93 0.53 1s4fB1 LEU 184 HD23 -0.84 -0.03 -0.07 -0.04 0.89 -0.09 1s4fB1 HIS 185 H -0.13 0.28 -0.05 -0.55 8.41 7.96 1s4fB1 HIS 185 HA -0.10 0.02 0.35 -0.75 4.63 4.15 1s4fB1 HIS 185 HB2 -0.04 0.08 0.05 -0.04 3.26 3.31 1s4fB1 HIS 185 HB3 -0.05 -0.00 0.05 -0.04 3.20 3.16 1s4fB1 HIS 185 HD2 -0.05 0.10 -0.01 -0.04 6.97 6.96 1s4fB1 HIS 185 HE1 -0.07 -0.02 -0.15 -0.04 7.75 7.46 1s4fB1 ASN 186 H 0.02 0.48 -0.32 -0.55 8.53 8.16 1s4fB1 ASN 186 HA 0.06 0.07 0.59 -0.75 4.76 4.72 1s4fB1 ASN 186 HB2 0.05 0.20 0.24 -0.04 2.88 3.33 1s4fB1 ASN 186 HB3 0.07 -0.04 0.04 -0.04 2.79 2.81 1s4fB1 ASN 186 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.00 1s4fB1 ASN 186 HD22 0.04 0.01 0.06 -0.04 7.74 7.81 1s4fB1 LYS 187 H 0.03 0.42 0.07 -0.55 8.42 8.39 1s4fB1 LYS 187 HA 0.13 -0.02 0.33 -0.75 4.32 4.01 1s4fB1 LYS 187 HB2 0.01 0.13 0.02 -0.04 1.87 2.00 1s4fB1 LYS 187 HB3 0.31 -0.02 0.03 -0.04 1.79 2.07 1s4fB1 LYS 187 HG2 0.22 -0.04 0.02 -0.04 1.46 1.62 1s4fB1 LYS 187 HG3 0.12 0.10 -0.02 -0.04 1.46 1.63 1s4fB1 LYS 187 HD2 0.58 0.03 -0.09 -0.04 1.69 2.17 1s4fB1 LYS 187 HD3 0.41 0.01 -0.04 -0.04 1.68 2.02 1s4fB1 LYS 187 HE2 0.15 0.00 -0.03 -0.04 2.99 3.07 1s4fB1 LYS 187 HE3 0.14 -0.10 -0.10 -0.04 2.99 2.90 1s4fB1 LEU 188 H -0.14 0.48 -0.39 -0.55 8.37 7.77 1s4fB1 LEU 188 HA -0.17 0.07 0.43 -0.75 4.35 3.93 1s4fB1 LEU 188 HB2 -0.12 0.03 0.01 -0.04 1.64 1.52 1s4fB1 LEU 188 HB3 -0.10 -0.02 -0.10 -0.04 1.64 1.37 1s4fB1 LEU 188 HG -0.46 0.09 -0.14 -0.04 1.64 1.09 1s4fB1 LEU 188 HD13 -0.36 -0.01 -0.16 -0.04 0.93 0.37 1s4fB1 LEU 188 HD23 -0.22 -0.01 -0.24 -0.04 0.89 0.38 1s4fB1 LEU 189 H -0.00 0.43 -0.17 -0.55 8.37 8.08 1s4fB1 LEU 189 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 1s4fB1 LEU 189 HB2 0.04 0.31 0.34 -0.04 1.64 2.30 1s4fB1 LEU 189 HB3 0.10 0.02 0.15 -0.04 1.64 1.88 1s4fB1 LEU 189 HG 0.02 -0.01 0.07 -0.04 1.64 1.67 1s4fB1 LEU 189 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.00 1s4fB1 LEU 189 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.80 1s4fB1 GLU 190 H 0.07 0.72 -0.14 -0.55 8.60 8.71 1s4fB1 GLU 190 HA 0.21 -0.00 0.33 -0.75 4.29 4.08 1s4fB1 GLU 190 HB2 0.13 0.07 0.02 -0.04 2.09 2.27 1s4fB1 GLU 190 HB3 0.11 0.15 0.11 -0.04 1.99 2.32 1s4fB1 GLU 190 HG2 0.22 -0.03 -0.10 -0.04 2.34 2.39 1s4fB1 GLU 190 HG3 0.14 -0.01 -0.00 -0.04 2.34 2.42 1s4fB1 ILE 191 H -0.11 0.59 -0.18 -0.55 8.25 8.01 1s4fB1 ILE 191 HA -0.04 -0.07 0.35 -0.75 4.18 3.67 1s4fB1 ILE 191 HB -0.18 0.13 0.16 -0.04 1.89 1.96 1s4fB1 ILE 191 HG12 -1.12 -0.15 0.03 -0.04 1.49 0.22 1s4fB1 ILE 191 HG13 -0.87 0.29 0.17 -0.04 1.21 0.77 1s4fB1 ILE 191 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.61 1s4fB1 ILE 191 HD13 -0.52 -0.03 -0.05 -0.04 0.88 0.24 1s4fB1 PHE 192 H 0.06 0.69 -0.16 -0.55 8.34 8.38 1s4fB1 PHE 192 HA -0.10 -0.00 0.33 -0.75 4.62 4.09 1s4fB1 PHE 192 HB2 -0.12 -0.06 0.04 -0.04 3.15 2.97 1s4fB1 PHE 192 HB3 -0.24 0.19 0.18 -0.04 3.06 3.16 1s4fB1 PHE 192 HD2 -0.39 0.03 -0.06 -0.04 7.28 6.82 1s4fB1 PHE 192 HE2 -0.40 0.02 -0.07 -0.04 7.38 6.88 1s4fB1 PHE 192 HZ -0.50 0.00 -0.05 -0.04 7.32 6.74 1s4fB1 HIS 193 H -0.10 0.57 -0.25 -0.55 8.41 8.10 1s4fB1 HIS 193 HA -0.70 -0.04 0.41 -0.75 4.63 3.54 1s4fB1 HIS 193 HB2 -0.07 0.34 0.24 -0.04 3.26 3.74 1s4fB1 HIS 193 HB3 -0.12 -0.08 0.01 -0.04 3.20 2.97 1s4fB1 HIS 193 HD2 0.04 -0.05 -0.20 -0.04 6.97 6.72 1s4fB1 HIS 193 HE1 0.09 -0.02 -0.03 -0.04 7.75 7.75 1s4fB1 THR 194 H -0.03 0.31 -0.24 -0.55 8.28 7.77 1s4fB1 THR 194 HA -0.03 0.01 0.42 -0.75 4.39 4.04 1s4fB1 THR 194 HB 0.05 -0.13 0.07 -0.04 4.32 4.27 1s4fB1 THR 194 HG23 0.09 -0.03 0.05 -0.04 1.22 1.29 1s4fB1 ILE 195 H -0.24 0.51 -0.50 -0.55 8.25 7.47 1s4fB1 ILE 195 HA -0.05 0.15 0.97 -0.75 4.18 4.50 1s4fB1 ILE 195 HB -0.01 -0.07 0.17 -0.04 1.89 1.94 1s4fB1 ILE 195 HG12 -0.07 0.06 0.10 -0.04 1.49 1.54 1s4fB1 ILE 195 HG13 -0.09 0.10 -0.22 -0.04 1.21 0.96 1s4fB1 ILE 195 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 1s4fB1 ILE 195 HD13 0.09 -0.05 -0.01 -0.04 0.88 0.86 1s4fB1 ALA 196 H -0.43 0.29 -0.04 -0.55 8.40 7.68 1s4fB1 ALA 196 HA -0.23 0.04 0.51 -0.75 4.34 3.90 1s4fB1 ALA 196 HB3 -1.07 0.00 0.03 -0.04 1.41 0.33 1s4fB1 GLN 197 H 0.15 0.16 0.11 -0.55 8.47 8.34 1s4fB1 GLN 197 HA 0.03 0.23 0.86 -0.75 4.36 4.73 1s4fB1 GLN 197 HB2 0.25 -0.01 0.21 -0.04 2.15 2.55 1s4fB1 GLN 197 HB3 0.09 -0.13 0.10 -0.04 2.02 2.04 1s4fB1 GLN 197 HG2 0.07 0.04 -0.04 -0.04 2.40 2.44 1s4fB1 GLN 197 HG3 0.14 0.14 -0.04 -0.04 2.39 2.59 1s4fB1 GLN 197 HE21 0.07 0.02 -0.02 -0.04 6.97 7.00 1s4fB1 GLN 197 HE22 0.06 -0.02 -0.00 -0.04 7.69 7.69 1s4fB1 PRO 198 HA -0.03 0.08 0.39 -0.51 4.44 4.37 1s4fB1 PRO 198 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1s4fB1 PRO 198 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 1s4fB1 PRO 198 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 1s4fB1 PRO 198 HG3 0.05 0.06 -0.06 -0.04 2.03 2.04 1s4fB1 PRO 198 HD2 0.01 0.03 0.18 -0.04 3.68 3.85 1s4fB1 PRO 198 HD3 -0.00 0.61 0.17 -0.04 3.65 4.39 1s4fB1 THR 199 H -0.01 0.09 -0.33 -0.55 8.28 7.49 1s4fB1 THR 199 HA -0.03 0.07 0.40 -0.75 4.39 4.07 1s4fB1 THR 199 HB -0.00 0.02 0.01 -0.04 4.32 4.31 1s4fB1 THR 199 HG23 -0.00 0.01 0.00 -0.04 1.22 1.18 1s4fB1 LEU 200 H -0.01 0.08 -0.15 -0.55 8.37 7.75 1s4fB1 LEU 200 HA -0.12 0.10 0.44 -0.75 4.35 4.02 1s4fB1 LEU 200 HB2 0.10 0.08 0.07 -0.04 1.64 1.85 1s4fB1 LEU 200 HB3 -0.18 -0.03 0.11 -0.04 1.64 1.51 1s4fB1 LEU 200 HG 0.02 -0.09 -0.01 -0.04 1.64 1.53 1s4fB1 LEU 200 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 1s4fB1 LEU 200 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1s4fB1 LYS 201 H -0.21 0.09 -0.81 -0.55 8.42 6.93 1s4fB1 LYS 201 HA -0.77 0.02 0.30 -0.75 4.32 3.12 1s4fB1 LYS 201 HB2 -0.51 -0.10 0.11 -0.04 1.87 1.33 1s4fB1 LYS 201 HB3 -0.32 0.07 0.03 -0.04 1.79 1.53 1s4fB1 LYS 201 HG2 -0.84 -0.01 -0.04 -0.04 1.46 0.53 1s4fB1 LYS 201 HG3 -1.63 0.11 0.11 -0.04 1.46 0.02 1s4fB1 LYS 201 HD2 -0.49 -0.04 0.01 -0.04 1.69 1.12 1s4fB1 LYS 201 HD3 -0.25 -0.02 0.00 -0.04 1.68 1.37 1s4fB1 LYS 201 HE2 -0.21 -0.02 0.01 -0.04 2.99 2.74 1s4fB1 LYS 201 HE3 -0.60 0.02 0.03 -0.04 2.99 2.41 1s4fB1 HIS 202 H -0.67 0.62 0.28 -0.55 8.41 8.09 1s4fB1 HIS 202 HA -0.05 0.05 -0.19 -0.75 4.63 3.69 1s4fB1 HIS 202 HB2 -0.10 0.04 -0.19 -0.04 3.26 2.97 1s4fB1 HIS 202 HB3 -0.03 -0.17 0.15 -0.04 3.20 3.10 1s4fB1 HIS 202 HD2 -0.10 -0.04 -0.04 -0.04 6.97 6.75 1s4fB1 HIS 202 HE1 0.23 -0.01 0.02 -0.04 7.75 7.95 1s4fB1 THR 203 H -0.19 0.46 -0.43 -0.55 8.28 7.58 1s4fB1 THR 203 HA -0.01 0.10 0.92 -0.75 4.39 4.65 1s4fB1 THR 203 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 1s4fB1 THR 203 HG23 -0.16 0.26 0.00 -0.04 1.22 1.29 1s4fB1 TYR 204 H -0.15 0.59 0.14 -0.55 8.29 8.32 1s4fB1 TYR 204 HA -0.19 0.04 0.64 -0.75 4.56 4.29 1s4fB1 TYR 204 HB2 -0.87 0.34 0.02 -0.04 3.06 2.51 1s4fB1 TYR 204 HB3 -1.89 -0.09 -0.06 -0.04 2.98 0.90 1s4fB1 TYR 204 HD2 -0.11 -0.01 -0.06 -0.04 7.15 6.93 1s4fB1 TYR 204 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.73 1s4fB1 GLY 205 H 0.08 0.26 0.31 -0.55 8.43 8.53 1s4fB1 GLY 205 HA2 0.45 0.05 0.68 -0.51 4.01 4.68 1s4fB1 GLY 205 HA3 0.34 0.01 0.34 -0.51 4.01 4.20 1s4fB1 GLU 206 H 0.64 0.02 0.17 -0.55 8.60 8.89 1s4fB1 GLU 206 HA -0.30 0.10 0.56 -0.75 4.29 3.90 1s4fB1 GLU 206 HB2 0.27 -0.03 0.19 -0.04 2.09 2.48 1s4fB1 GLU 206 HB3 0.30 -0.03 0.10 -0.04 1.99 2.32 1s4fB1 GLU 206 HG2 -0.06 0.27 0.14 -0.04 2.34 2.66 1s4fB1 GLU 206 HG3 -0.21 -0.03 0.02 -0.04 2.34 2.09 1s4fB1 VAL 207 H -0.16 0.20 0.23 -0.55 8.24 7.96 1s4fB1 VAL 207 HA -0.08 0.17 0.83 -0.75 4.13 4.31 1s4fB1 VAL 207 HB -0.21 0.11 0.11 -0.04 2.12 2.09 1s4fB1 VAL 207 HG13 -0.35 -0.16 0.16 -0.04 0.97 0.59 1s4fB1 VAL 207 HG23 -0.08 0.03 -0.09 -0.04 0.95 0.77 1s4fB1 THR 208 H -0.15 0.16 0.19 -0.55 8.28 7.93 1s4fB1 THR 208 HA -0.09 0.28 0.95 -0.75 4.39 4.77 1s4fB1 THR 208 HB 0.03 -0.05 0.14 -0.04 4.32 4.40 1s4fB1 THR 208 HG23 -0.02 0.07 0.01 -0.04 1.22 1.23 1s4fB1 TRP 209 H 0.07 0.27 0.22 -0.55 7.97 7.99 1s4fB1 TRP 209 HA 0.00 0.10 0.39 -0.75 4.62 4.36 1s4fB1 TRP 209 HB2 -0.01 -0.01 0.14 -0.04 3.23 3.30 1s4fB1 TRP 209 HB3 -0.00 0.06 0.04 -0.04 3.23 3.28 1s4fB1 TRP 209 HD1 -0.02 0.01 0.08 -0.04 7.22 7.24 1s4fB1 TRP 209 HE1 -0.03 -0.00 0.03 -0.04 10.20 10.16 1s4fB1 TRP 209 HE3 0.01 -0.03 0.05 -0.04 7.59 7.58 1s4fB1 TRP 209 HZ2 0.01 -0.11 0.05 -0.04 7.44 7.36 1s4fB1 TRP 209 HZ3 0.03 -0.04 -0.06 -0.04 7.13 7.02 1s4fB1 TRP 209 HH2 0.03 -0.06 -0.05 -0.04 7.19 7.07 1s4fB1 GLU 210 H 0.14 -0.03 -0.48 -0.55 8.60 7.68 1s4fB1 GLU 210 HA 0.10 0.13 0.42 -0.75 4.29 4.18 1s4fB1 GLU 210 HB2 0.03 -0.02 0.02 -0.04 2.09 2.09 1s4fB1 GLU 210 HB3 0.05 0.08 0.02 -0.04 1.99 2.10 1s4fB1 GLU 210 HG2 0.06 0.08 0.02 -0.04 2.34 2.46 1s4fB1 GLU 210 HG3 0.10 0.04 -0.00 -0.04 2.34 2.43 1s4fB1 GLN 211 H -0.04 0.20 -0.07 -0.55 8.47 8.02 1s4fB1 GLN 211 HA -0.04 0.19 0.78 -0.75 4.36 4.55 1s4fB1 GLN 211 HB2 -0.11 -0.04 0.07 -0.04 2.15 2.03 1s4fB1 GLN 211 HB3 -0.26 -0.07 0.12 -0.04 2.02 1.78 1s4fB1 GLN 211 HG2 -0.47 0.06 0.03 -0.04 2.40 1.98 1s4fB1 GLN 211 HG3 -0.12 0.02 0.11 -0.04 2.39 2.36 1s4fB1 GLN 211 HE21 -0.06 0.02 0.01 -0.04 6.97 6.91 1s4fB1 GLN 211 HE22 -0.05 0.01 0.02 -0.04 7.69 7.63 1s4fB1 LEU 212 H -0.02 0.35 -0.12 -0.55 8.37 8.03 1s4fB1 LEU 212 HA 0.13 0.15 0.50 -0.75 4.35 4.37 1s4fB1 LEU 212 HB2 -0.08 0.02 -0.04 -0.04 1.64 1.50 1s4fB1 LEU 212 HB3 0.08 -0.05 0.09 -0.04 1.64 1.72 1s4fB1 LEU 212 HG 0.13 -0.04 -0.24 -0.04 1.64 1.46 1s4fB1 LEU 212 HD13 0.17 0.03 -0.16 -0.04 0.93 0.93 1s4fB1 LEU 212 HD23 -0.18 -0.03 -0.10 -0.04 0.89 0.54 1s4fB1 GLU 213 H 0.13 0.31 -0.16 -0.55 8.60 8.34 1s4fB1 GLU 213 HA 0.13 -0.01 0.28 -0.75 4.29 3.94 1s4fB1 GLU 213 HB2 0.11 0.13 0.09 -0.04 2.09 2.38 1s4fB1 GLU 213 HB3 0.09 -0.05 -0.01 -0.04 1.99 1.98 1s4fB1 GLU 213 HG2 0.15 -0.10 0.04 -0.04 2.34 2.39 1s4fB1 GLU 213 HG3 0.26 0.10 0.12 -0.04 2.34 2.78 1s4fB1 ALA 214 H 0.08 0.13 -0.61 -0.55 8.40 7.45 1s4fB1 ALA 214 HA 0.07 -0.05 0.37 -0.75 4.34 3.98 1s4fB1 ALA 214 HB3 0.08 0.04 0.05 -0.04 1.41 1.54 1s4fB1 GLY 215 H 0.07 0.06 0.19 -0.55 8.43 8.20 1s4fB1 GLY 215 HA2 0.07 -0.01 0.34 -0.51 4.01 3.90 1s4fB1 GLY 215 HA3 0.07 0.09 0.35 -0.51 4.01 4.01 1s4fB1 VAL 216 H 0.08 0.34 -0.85 -0.55 8.24 7.27 1s4fB1 VAL 216 HA 0.06 0.00 0.28 -0.75 4.13 3.72 1s4fB1 VAL 216 HB 0.07 -0.13 -0.20 -0.04 2.12 1.82 1s4fB1 VAL 216 HG13 0.10 0.07 -0.07 -0.04 0.97 1.03 1s4fB1 VAL 216 HG23 0.09 0.13 0.05 -0.04 0.95 1.18 1s4fB1 ASN 217 H 0.04 0.12 0.13 -0.55 8.53 8.28 1s4fB1 ASN 217 HA 0.04 0.11 0.52 -0.75 4.76 4.68 1s4fB1 ASN 217 HB2 0.04 0.13 0.13 -0.04 2.88 3.14 1s4fB1 ASN 217 HB3 0.02 -0.02 0.17 -0.04 2.79 2.92 1s4fB1 ASN 217 HD21 -0.02 0.23 -0.17 -0.04 7.03 7.04 1s4fB1 ASN 217 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 1s4fB1 ARG 218 H 0.04 0.39 0.22 -0.55 8.46 8.55 1s4fB1 ARG 218 HA 0.03 -0.11 0.03 -0.75 4.34 3.53 1s4fB1 ARG 218 HB2 0.02 0.01 0.07 -0.04 1.90 1.97 1s4fB1 ARG 218 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.75 1s4fB1 ARG 218 HG2 0.03 -0.17 0.03 -0.04 1.67 1.52 1s4fB1 ARG 218 HG3 0.04 0.23 0.06 -0.04 1.67 1.95 1s4fB1 ARG 218 HD2 0.03 0.07 0.02 -0.04 3.22 3.31 1s4fB1 ARG 218 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1s4fB1 LYS 219 H 0.01 0.05 -0.66 -0.55 8.42 7.26 1s4fB1 LYS 219 HA -0.01 0.12 0.58 -0.75 4.32 4.26 1s4fB1 LYS 219 HB2 -0.01 0.01 0.09 -0.04 1.87 1.91 1s4fB1 LYS 219 HB3 -0.02 0.00 0.17 -0.04 1.79 1.90 1s4fB1 LYS 219 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.40 1s4fB1 LYS 219 HG3 -0.01 -0.07 -0.07 -0.04 1.46 1.27 1s4fB1 LYS 219 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1s4fB1 LYS 219 HD3 -0.03 0.04 0.06 -0.04 1.68 1.71 1s4fB1 LYS 219 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1s4fB1 LYS 219 HE3 -0.06 0.04 0.09 -0.04 2.99 3.01 1s4fB1 GLY 220 H -0.00 0.32 -0.39 -0.55 8.43 7.81 1s4fB1 GLY 220 HA2 -0.06 0.09 0.76 -0.51 4.01 4.30 1s4fB1 GLY 220 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 1s4fB1 ALA 221 H -0.17 0.14 0.14 -0.55 8.40 7.97 1s4fB1 ALA 221 HA -0.04 0.04 0.31 -0.75 4.34 3.89 1s4fB1 ALA 221 HB3 -0.42 -0.00 0.06 -0.04 1.41 1.00 1s4fB1 ALA 222 H 0.10 0.10 0.15 -0.55 8.40 8.21 1s4fB1 ALA 222 HA 0.10 0.10 0.99 -0.75 4.34 4.77 1s4fB1 ALA 222 HB3 0.05 0.03 -0.09 -0.04 1.41 1.36 1s4fB1 GLY 223 H 0.37 -0.05 -0.07 -0.55 8.43 8.13 1s4fB1 GLY 223 HA2 -0.05 -0.02 0.29 -0.51 4.01 3.72 1s4fB1 GLY 223 HA3 0.06 0.09 0.52 -0.51 4.01 4.17 1s4fB1 PHE 224 H 0.24 0.09 0.05 -0.55 8.34 8.18 1s4fB1 PHE 224 HA 0.04 0.08 0.28 -0.75 4.62 4.27 1s4fB1 PHE 224 HB2 0.01 0.02 0.13 -0.04 3.15 3.27 1s4fB1 PHE 224 HB3 -0.04 -0.20 0.16 -0.04 3.06 2.94 1s4fB1 PHE 224 HD2 -0.03 -0.06 -0.08 -0.04 7.28 7.06 1s4fB1 PHE 224 HE2 -0.01 0.10 -0.01 -0.04 7.38 7.43 1s4fB1 PHE 224 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1s4fB1 LEU 225 H 0.25 0.08 -0.04 -0.55 8.37 8.11 1s4fB1 LEU 225 HA 0.01 0.10 0.30 -0.75 4.35 4.01 1s4fB1 LEU 225 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.61 1s4fB1 LEU 225 HB3 0.00 0.01 0.17 -0.04 1.64 1.78 1s4fB1 LEU 225 HG 0.02 -0.08 0.05 -0.04 1.64 1.59 1s4fB1 LEU 225 HD13 -0.40 0.01 -0.02 -0.04 0.93 0.48 1s4fB1 LEU 225 HD23 0.11 0.02 -0.02 -0.04 0.89 0.96 1s4fB1 GLU 226 H 0.07 0.71 -0.85 -0.55 8.60 7.99 1s4fB1 GLU 226 HA 0.06 0.10 1.25 -0.75 4.29 4.94 1s4fB1 GLU 226 HB2 0.12 -0.20 -0.12 -0.04 2.09 1.86 1s4fB1 GLU 226 HB3 0.09 0.62 0.15 -0.04 1.99 2.81 1s4fB1 GLU 226 HG2 0.05 -0.02 -0.15 -0.04 2.34 2.17 1s4fB1 GLU 226 HG3 0.07 -0.09 0.06 -0.04 2.34 2.33 1s4fB1 LYS 227 H 0.02 0.07 0.15 -0.55 8.42 8.11 1s4fB1 LYS 227 HA -0.01 0.10 0.37 -0.75 4.32 4.03 1s4fB1 LYS 227 HB2 0.01 -0.05 0.11 -0.04 1.87 1.91 1s4fB1 LYS 227 HB3 0.00 0.04 0.11 -0.04 1.79 1.89 1s4fB1 LYS 227 HG2 0.01 0.02 0.10 -0.04 1.46 1.55 1s4fB1 LYS 227 HG3 0.02 0.08 0.18 -0.04 1.46 1.70 1s4fB1 LYS 227 HD2 0.03 0.00 0.15 -0.04 1.69 1.84 1s4fB1 LYS 227 HD3 0.02 -0.06 0.12 -0.04 1.68 1.72 1s4fB1 LYS 227 HE2 0.04 -0.04 0.07 -0.04 2.99 3.01 1s4fB1 LYS 227 HE3 0.03 0.02 0.07 -0.04 2.99 3.06 1s4fB1 LYS 228 H 0.02 -0.02 0.08 -0.55 8.42 7.95 1s4fB1 LYS 228 HA 0.01 0.18 0.64 -0.75 4.32 4.39 1s4fB1 LYS 228 HB2 0.02 -0.04 -0.02 -0.04 1.87 1.79 1s4fB1 LYS 228 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 1s4fB1 LYS 228 HG2 0.00 0.07 -0.02 -0.04 1.46 1.47 1s4fB1 LYS 228 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1s4fB1 LYS 228 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1s4fB1 LYS 228 HD3 0.00 0.03 -0.06 -0.04 1.68 1.62 1s4fB1 LYS 228 HE2 0.00 0.05 0.01 -0.04 2.99 3.02 1s4fB1 LYS 228 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1s4fB1 ASN 229 H 0.02 0.06 0.16 -0.55 8.53 8.22 1s4fB1 ASN 229 HA 0.04 0.24 0.90 -0.75 4.76 5.19 1s4fB1 ASN 229 HB2 0.01 0.53 0.21 -0.04 2.88 3.59 1s4fB1 ASN 229 HB3 0.02 -0.04 -0.05 -0.04 2.79 2.67 1s4fB1 ASN 229 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1s4fB1 ASN 229 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.63 1s4fB1 ILE 230 H 0.02 0.51 0.27 -0.55 8.25 8.50 1s4fB1 ILE 230 HA 0.05 -0.05 0.41 -0.75 4.18 3.84 1s4fB1 ILE 230 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 1s4fB1 ILE 230 HG12 0.03 0.13 0.12 -0.04 1.49 1.73 1s4fB1 ILE 230 HG13 0.03 0.08 0.01 -0.04 1.21 1.29 1s4fB1 ILE 230 HG23 0.06 -0.00 -0.21 -0.04 0.93 0.73 1s4fB1 ILE 230 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 1s4fB1 GLY 231 H 0.05 0.12 0.09 -0.55 8.43 8.15 1s4fB1 GLY 231 HA2 0.02 0.07 0.41 -0.51 4.01 4.00 1s4fB1 GLY 231 HA3 0.02 0.22 0.66 -0.51 4.01 4.40 1s4fB1 GLU 232 H 0.01 0.65 -0.50 -0.55 8.60 8.21 1s4fB1 GLU 232 HA -0.00 0.05 0.41 -0.75 4.29 4.00 1s4fB1 GLU 232 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1s4fB1 GLU 232 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 1s4fB1 GLU 232 HG2 -0.00 -0.00 0.06 -0.04 2.34 2.35 1s4fB1 GLU 232 HG3 0.00 0.04 0.05 -0.04 2.34 2.38 1s4fB1 VAL 233 H 0.02 0.99 -0.05 -0.55 8.24 8.66 1s4fB1 VAL 233 HA 0.01 -0.07 0.21 -0.75 4.13 3.52 1s4fB1 VAL 233 HB 0.06 -0.05 -0.19 -0.04 2.12 1.89 1s4fB1 VAL 233 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.70 1s4fB1 VAL 233 HG23 0.04 0.12 -0.27 -0.04 0.95 0.80 1s4fB1 LEU 234 H 0.00 -0.08 -0.50 -0.55 8.37 7.25 1s4fB1 LEU 234 HA -0.21 0.01 0.27 -0.75 4.35 3.67 1s4fB1 LEU 234 HB2 -0.02 0.12 0.15 -0.04 1.64 1.86 1s4fB1 LEU 234 HB3 -0.07 0.06 -0.01 -0.04 1.64 1.58 1s4fB1 LEU 234 HG 0.08 -0.27 0.05 -0.04 1.64 1.46 1s4fB1 LEU 234 HD13 0.08 0.03 0.03 -0.04 0.93 1.03 1s4fB1 LEU 234 HD23 0.22 0.02 -0.03 -0.04 0.89 1.06 1s4fB1 ASP 235 H -0.04 0.69 -0.16 -0.55 8.40 8.34 1s4fB1 ASP 235 HA -0.07 -0.00 0.38 -0.75 4.63 4.18 1s4fB1 ASP 235 HB2 -0.03 -0.01 0.28 -0.04 2.71 2.91 1s4fB1 ASP 235 HB3 -0.03 -0.05 0.08 -0.04 2.70 2.66 1s4fB1 SER 236 H -0.03 0.38 0.07 -0.55 8.46 8.34 1s4fB1 SER 236 HA -0.02 0.09 0.48 -0.75 4.49 4.29 1s4fB1 SER 236 HB2 -0.01 -0.12 0.23 -0.04 3.95 4.01 1s4fB1 SER 236 HB3 -0.01 -0.00 0.13 -0.04 3.93 4.01 1s4fB1 GLU 237 H -0.01 0.07 0.10 -0.55 8.60 8.22 1s4fB1 GLU 237 HA 0.02 -0.02 0.30 -0.75 4.29 3.84 1s4fB1 GLU 237 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1s4fB1 GLU 237 HB3 0.04 -0.07 0.19 -0.04 1.99 2.11 1s4fB1 GLU 237 HG2 0.02 0.03 0.09 -0.04 2.34 2.44 1s4fB1 GLU 237 HG3 0.01 -0.02 0.13 -0.04 2.34 2.42 1s4fB1 LYS 238 H -0.11 1.07 -0.22 -0.55 8.42 8.61 1s4fB1 LYS 238 HA -0.35 -0.05 0.38 -0.75 4.32 3.54 1s4fB1 LYS 238 HB2 -0.38 0.67 0.23 -0.04 1.87 2.34 1s4fB1 LYS 238 HB3 -0.36 -0.10 0.20 -0.04 1.79 1.49 1s4fB1 LYS 238 HG2 -1.20 -0.11 -0.04 -0.04 1.46 0.07 1s4fB1 LYS 238 HG3 -1.99 -0.14 0.10 -0.04 1.46 -0.61 1s4fB1 LYS 238 HD2 -0.61 0.28 0.14 -0.04 1.69 1.46 1s4fB1 LYS 238 HD3 -0.54 0.01 0.09 -0.04 1.68 1.20 1s4fB1 LYS 238 HE2 -1.13 -0.07 0.03 -0.04 2.99 1.77 1s4fB1 LYS 238 HE3 -1.70 -0.08 0.04 -0.04 2.99 1.21 1s4fB1 HIS 239 H 0.05 0.28 -0.01 -0.55 8.41 8.19 1s4fB1 HIS 239 HA 0.05 0.05 0.42 -0.75 4.63 4.40 1s4fB1 HIS 239 HB2 -0.01 0.01 0.06 -0.04 3.26 3.28 1s4fB1 HIS 239 HB3 0.03 0.01 -0.03 -0.04 3.20 3.16 1s4fB1 HIS 239 HD2 -0.05 0.08 0.08 -0.04 6.97 7.03 1s4fB1 HIS 239 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 1s4fB1 LEU 240 H 0.10 0.25 -0.56 -0.55 8.37 7.61 1s4fB1 LEU 240 HA 0.11 0.06 0.43 -0.75 4.35 4.19 1s4fB1 LEU 240 HB2 0.08 0.31 0.18 -0.04 1.64 2.16 1s4fB1 LEU 240 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 1s4fB1 LEU 240 HG 0.06 -0.07 0.02 -0.04 1.64 1.62 1s4fB1 LEU 240 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 1s4fB1 LEU 240 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1s4fB1 VAL 241 H 0.17 0.44 -0.06 -0.55 8.24 8.24 1s4fB1 VAL 241 HA 0.19 0.01 0.40 -0.75 4.13 3.97 1s4fB1 VAL 241 HB 0.81 0.11 0.16 -0.04 2.12 3.16 1s4fB1 VAL 241 HG13 0.30 -0.00 -0.14 -0.04 0.97 1.08 1s4fB1 VAL 241 HG23 0.29 0.03 0.02 -0.04 0.95 1.25 1s4fB1 GLU 242 H 0.43 0.43 -0.05 -0.55 8.60 8.86 1s4fB1 GLU 242 HA 0.24 0.01 0.34 -0.75 4.29 4.12 1s4fB1 GLU 242 HB2 0.21 0.15 0.09 -0.04 2.09 2.49 1s4fB1 GLU 242 HB3 0.23 -0.02 0.06 -0.04 1.99 2.22 1s4fB1 GLU 242 HG2 0.86 -0.05 0.08 -0.04 2.34 3.19 1s4fB1 GLU 242 HG3 0.29 0.22 0.10 -0.04 2.34 2.90 1s4fB1 GLN 243 H 0.17 0.40 -0.40 -0.55 8.47 8.10 1s4fB1 GLN 243 HA 0.13 0.01 0.46 -0.75 4.36 4.21 1s4fB1 GLN 243 HB2 0.12 0.06 0.15 -0.04 2.15 2.45 1s4fB1 GLN 243 HB3 0.11 0.16 0.17 -0.04 2.02 2.41 1s4fB1 GLN 243 HG2 0.07 -0.01 -0.02 -0.04 2.40 2.41 1s4fB1 GLN 243 HG3 0.08 -0.03 -0.07 -0.04 2.39 2.33 1s4fB1 GLN 243 HE21 0.07 -0.01 -0.00 -0.04 6.97 6.98 1s4fB1 GLN 243 HE22 0.07 -0.01 -0.00 -0.04 7.69 7.71 1s4fB1 LEU 244 H 0.13 0.57 -0.01 -0.55 8.37 8.51 1s4fB1 LEU 244 HA 0.07 0.01 0.38 -0.75 4.35 4.06 1s4fB1 LEU 244 HB2 0.10 0.12 0.23 -0.04 1.64 2.05 1s4fB1 LEU 244 HB3 0.09 -0.00 0.03 -0.04 1.64 1.72 1s4fB1 LEU 244 HG 0.06 -0.01 0.01 -0.04 1.64 1.66 1s4fB1 LEU 244 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 1s4fB1 LEU 244 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1s4fB1 VAL 245 H 0.15 0.57 -0.25 -0.55 8.24 8.16 1s4fB1 VAL 245 HA 0.23 -0.01 0.39 -0.75 4.13 3.99 1s4fB1 VAL 245 HB 0.20 0.25 0.22 -0.04 2.12 2.74 1s4fB1 VAL 245 HG13 0.33 -0.02 -0.08 -0.04 0.97 1.17 1s4fB1 VAL 245 HG23 0.08 0.04 -0.06 -0.04 0.95 0.97 1s4fB1 ARG 246 H 0.17 0.59 0.02 -0.55 8.46 8.70 1s4fB1 ARG 246 HA 0.19 -0.01 0.42 -0.75 4.34 4.18 1s4fB1 ARG 246 HB2 0.13 0.04 0.20 -0.04 1.90 2.23 1s4fB1 ARG 246 HB3 0.11 0.13 0.15 -0.04 1.80 2.14 1s4fB1 ARG 246 HG2 0.07 -0.02 0.04 -0.04 1.67 1.72 1s4fB1 ARG 246 HG3 0.08 -0.03 0.09 -0.04 1.67 1.77 1s4fB1 ARG 246 HD2 0.07 0.00 0.00 -0.04 3.22 3.25 1s4fB1 ARG 246 HD3 0.06 -0.02 0.02 -0.04 3.22 3.23 1s4fB1 ASP 247 H 0.11 0.41 -0.44 -0.55 8.40 7.93 1s4fB1 ASP 247 HA 0.06 0.00 0.48 -0.75 4.63 4.42 1s4fB1 ASP 247 HB2 0.05 0.10 0.20 -0.04 2.71 3.02 1s4fB1 ASP 247 HB3 0.05 0.07 0.02 -0.04 2.70 2.79 1s4fB1 LEU 248 H 0.03 0.74 0.08 -0.55 8.37 8.68 1s4fB1 LEU 248 HA -0.08 0.05 0.44 -0.75 4.35 4.00 1s4fB1 LEU 248 HB2 -0.24 0.13 0.23 -0.04 1.64 1.72 1s4fB1 LEU 248 HB3 -0.91 -0.05 -0.03 -0.04 1.64 0.60 1s4fB1 LEU 248 HG -0.58 -0.04 -0.00 -0.04 1.64 0.97 1s4fB1 LEU 248 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.72 1s4fB1 LEU 248 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.65 1s4fB1 LYS 249 H 0.28 0.73 -0.06 -0.55 8.42 8.82 1s4fB1 LYS 249 HA 0.54 -0.12 0.38 -0.75 4.32 4.36 1s4fB1 LYS 249 HB2 0.76 0.02 0.12 -0.04 1.87 2.73 1s4fB1 LYS 249 HB3 0.21 0.06 0.11 -0.04 1.79 2.13 1s4fB1 LYS 249 HG2 0.04 -0.07 -0.08 -0.04 1.46 1.31 1s4fB1 LYS 249 HG3 -0.12 0.06 0.11 -0.04 1.46 1.48 1s4fB1 LYS 249 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.53 1s4fB1 LYS 249 HD3 -0.37 -0.01 0.02 -0.04 1.68 1.28 1s4fB1 LYS 249 HE2 -0.14 -0.03 0.02 -0.04 2.99 2.79 1s4fB1 LYS 249 HE3 -0.26 -0.06 0.03 -0.04 2.99 2.67 1s4fB1 ALA 250 H 0.11 0.42 -0.27 -0.55 8.40 8.11 1s4fB1 ALA 250 HA 0.04 -0.01 0.41 -0.75 4.34 4.02 1s4fB1 ALA 250 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1s4fB1 GLY 251 H 0.04 0.29 -0.48 -0.55 8.43 7.73 1s4fB1 GLY 251 HA2 -0.00 0.06 0.21 -0.51 4.01 3.76 1s4fB1 GLY 251 HA3 0.01 0.05 0.48 -0.51 4.01 4.05 1s4fB1 ARG 252 H 0.03 0.27 -0.03 -0.55 8.46 8.18 1s4fB1 ARG 252 HA 0.01 0.16 1.00 -0.75 4.34 4.77 1s4fB1 ARG 252 HB2 0.03 0.00 0.05 -0.04 1.90 1.94 1s4fB1 ARG 252 HB3 0.02 -0.04 0.03 -0.04 1.80 1.77 1s4fB1 ARG 252 HG2 0.01 0.06 -0.14 -0.04 1.67 1.55 1s4fB1 ARG 252 HG3 0.02 0.04 -0.21 -0.04 1.67 1.48 1s4fB1 ARG 252 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 1s4fB1 ARG 252 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1s4fB1 LYS 253 H 0.03 0.00 0.12 -0.55 8.42 8.01 1s4fB1 LYS 253 HA 0.08 -0.01 0.35 -0.75 4.32 3.99 1s4fB1 LYS 253 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 1s4fB1 LYS 253 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 1s4fB1 LYS 253 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1s4fB1 LYS 253 HG3 0.03 0.02 0.05 -0.04 1.46 1.53 1s4fB1 LYS 253 HD2 0.02 0.00 0.27 -0.04 1.69 1.94 1s4fB1 LYS 253 HD3 0.01 0.02 0.10 -0.04 1.68 1.77 1s4fB1 LYS 253 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 1s4fB1 LYS 253 HE3 0.04 -0.00 0.07 -0.04 2.99 3.05 1s4fB1 ILE 254 H 0.14 0.27 0.19 -0.55 8.25 8.31 1s4fB1 ILE 254 HA 0.05 0.11 0.63 -0.75 4.18 4.22 1s4fB1 ILE 254 HB 0.05 0.18 -0.16 -0.04 1.89 1.92 1s4fB1 ILE 254 HG12 0.04 -0.05 0.11 -0.04 1.49 1.55 1s4fB1 ILE 254 HG13 0.03 -0.00 -0.03 -0.04 1.21 1.16 1s4fB1 ILE 254 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.79 1s4fB1 ILE 254 HD13 0.01 -0.01 -0.34 -0.04 0.88 0.50 1s4fB1 LYS 255 H 0.04 0.15 0.07 -0.55 8.42 8.13 1s4fB1 LYS 255 HA 0.02 0.20 0.90 -0.75 4.32 4.69 1s4fB1 LYS 255 HB2 0.06 -0.05 0.19 -0.04 1.87 2.03 1s4fB1 LYS 255 HB3 0.04 0.05 0.03 -0.04 1.79 1.87 1s4fB1 LYS 255 HG2 0.02 0.07 -0.04 -0.04 1.46 1.47 1s4fB1 LYS 255 HG3 0.03 -0.07 -0.17 -0.04 1.46 1.22 1s4fB1 LYS 255 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1s4fB1 LYS 255 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1s4fB1 LYS 255 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1s4fB1 LYS 255 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 1s4fB1 TYR 256 H -0.10 0.27 0.09 -0.55 8.29 8.00 1s4fB1 TYR 256 HA -0.16 0.04 0.75 -0.75 4.56 4.45 1s4fB1 TYR 256 HB2 -0.69 -0.03 -0.03 -0.04 3.06 2.27 1s4fB1 TYR 256 HB3 -0.50 0.09 0.09 -0.04 2.98 2.62 1s4fB1 TYR 256 HD2 -0.13 0.04 -0.13 -0.04 7.15 6.89 1s4fB1 TYR 256 HE2 -0.08 -0.03 -0.13 -0.04 6.85 6.58 1s4fB1 TYR 257 H -0.98 0.20 0.27 -0.55 8.29 7.22 1s4fB1 TYR 257 HA -0.40 0.21 0.59 -0.75 4.56 4.21 1s4fB1 TYR 257 HB2 -0.24 0.24 0.15 -0.04 3.06 3.16 1s4fB1 TYR 257 HB3 -0.20 0.07 -0.29 -0.04 2.98 2.51 1s4fB1 TYR 257 HD2 -0.19 0.13 -0.29 -0.04 7.15 6.76 1s4fB1 TYR 257 HE2 -0.07 -0.07 -0.09 -0.04 6.85 6.58 1s4fB1 GLU 258 H -0.18 0.57 0.26 -0.55 8.60 8.71 1s4fB1 GLU 258 HA -0.50 0.26 0.89 -0.75 4.29 4.18 1s4fB1 GLU 258 HB2 -0.17 0.01 -0.17 -0.04 2.09 1.72 1s4fB1 GLU 258 HB3 -0.18 -0.07 -0.31 -0.04 1.99 1.39 1s4fB1 GLU 258 HG2 -0.19 -0.07 -0.62 -0.04 2.34 1.42 1s4fB1 GLU 258 HG3 -0.50 -0.02 -0.65 -0.04 2.34 1.12 1s4fB1 THR 259 H -0.57 0.66 0.33 -0.55 8.28 8.15 1s4fB1 THR 259 HA -0.09 0.26 0.93 -0.75 4.39 4.74 1s4fB1 THR 259 HB -0.96 0.02 0.15 -0.04 4.32 3.48 1s4fB1 THR 259 HG23 0.14 0.05 -0.10 -0.04 1.22 1.27 1s4fB1 ALA 260 H 0.03 0.61 0.20 -0.55 8.40 8.69 1s4fB1 ALA 260 HA 0.18 0.61 1.17 -0.75 4.34 5.56 1s4fB1 ALA 260 HB3 0.22 -0.03 -0.09 -0.04 1.41 1.47 1s4fB1 ILE 261 H 0.23 0.48 0.33 -0.55 8.25 8.75 1s4fB1 ILE 261 HA -0.13 0.08 0.91 -0.75 4.18 4.28 1s4fB1 ILE 261 HB -0.07 0.10 0.10 -0.04 1.89 1.98 1s4fB1 ILE 261 HG12 0.15 -0.03 0.05 -0.04 1.49 1.62 1s4fB1 ILE 261 HG13 0.00 0.05 -0.40 -0.04 1.21 0.82 1s4fB1 ILE 261 HG23 0.16 -0.02 -0.16 -0.04 0.93 0.87 1s4fB1 ILE 261 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.89 1s4fB1 PRO 262 HA 0.01 0.27 0.83 -0.51 4.44 5.05 1s4fB1 PRO 262 HB2 -0.11 0.12 -0.00 -0.04 2.28 2.24 1s4fB1 PRO 262 HB3 -0.39 -0.02 -0.00 -0.04 2.02 1.56 1s4fB1 PRO 262 HG2 -0.30 0.02 0.23 -0.04 2.03 1.93 1s4fB1 PRO 262 HG3 -0.61 0.15 0.09 -0.04 2.03 1.62 1s4fB1 PRO 262 HD2 -0.50 0.07 0.27 -0.04 3.68 3.48 1s4fB1 PRO 262 HD3 -2.20 0.06 0.13 -0.04 3.65 1.60 1s4fB1 LYS 263 H 0.02 0.58 0.26 -0.55 8.42 8.73 1s4fB1 LYS 263 HA -0.02 -0.03 0.35 -0.75 4.32 3.87 1s4fB1 LYS 263 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1s4fB1 LYS 263 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 1s4fB1 LYS 263 HG2 -0.01 0.00 -0.59 -0.04 1.46 0.83 1s4fB1 LYS 263 HG3 -0.02 0.00 -0.11 -0.04 1.46 1.30 1s4fB1 LYS 263 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 1s4fB1 LYS 263 HD3 -0.00 -0.00 -0.11 -0.04 1.68 1.52 1s4fB1 LYS 263 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 1s4fB1 LYS 263 HE3 -0.01 0.05 -0.10 -0.04 2.99 2.89 1s4fB1 ASN 264 H -0.03 0.11 0.19 -0.55 8.53 8.26 1s4fB1 ASN 264 HA -0.02 0.12 0.63 -0.75 4.76 4.73 1s4fB1 ASN 264 HB2 -0.04 0.03 0.15 -0.04 2.88 2.98 1s4fB1 ASN 264 HB3 -0.03 -0.04 0.24 -0.04 2.79 2.92 1s4fB1 ASN 264 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 1s4fB1 ASN 264 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.67 1s4fB1 GLU 265 H -0.01 0.30 0.30 -0.55 8.60 8.65 1s4fB1 GLU 265 HA -0.00 0.10 0.65 -0.75 4.29 4.28 1s4fB1 GLU 265 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1s4fB1 GLU 265 HB3 -0.00 -0.04 -0.46 -0.04 1.99 1.45 1s4fB1 GLU 265 HG2 -0.00 -0.07 -0.20 -0.04 2.34 2.03 1s4fB1 GLU 265 HG3 -0.00 0.30 -0.34 -0.04 2.34 2.25 1s4fB1 LYS 266 H 0.00 0.14 0.16 -0.55 8.42 8.17 1s4fB1 LYS 266 HA -0.01 0.18 0.80 -0.75 4.32 4.53 1s4fB1 LYS 266 HB2 0.00 -0.03 0.06 -0.04 1.87 1.87 1s4fB1 LYS 266 HB3 -0.02 0.03 -0.08 -0.04 1.79 1.68 1s4fB1 LYS 266 HG2 -0.03 0.05 -0.16 -0.04 1.46 1.28 1s4fB1 LYS 266 HG3 -0.02 -0.09 -0.15 -0.04 1.46 1.16 1s4fB1 LYS 266 HD2 -0.00 -0.10 0.02 -0.04 1.69 1.57 1s4fB1 LYS 266 HD3 -0.00 0.10 0.01 -0.04 1.68 1.75 1s4fB1 LYS 266 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 1s4fB1 LYS 266 HE3 -0.04 -0.10 -0.05 -0.04 2.99 2.76 1s4fB1 ARG 267 H -0.03 0.88 0.34 -0.55 8.46 9.09 1s4fB1 ARG 267 HA -0.03 0.15 0.92 -0.75 4.34 4.62 1s4fB1 ARG 267 HB2 -0.03 -0.03 -0.14 -0.04 1.90 1.67 1s4fB1 ARG 267 HB3 -0.03 0.01 -0.05 -0.04 1.80 1.68 1s4fB1 ARG 267 HG2 -0.01 0.08 -0.28 -0.04 1.67 1.42 1s4fB1 ARG 267 HG3 -0.01 0.03 -0.60 -0.04 1.67 1.06 1s4fB1 ARG 267 HD2 0.01 -0.01 -0.15 -0.04 3.22 3.02 1s4fB1 ARG 267 HD3 -0.00 -0.03 -0.18 -0.04 3.22 2.96 1s4fB1 ASP 268 H -0.07 0.13 0.13 -0.55 8.40 8.04 1s4fB1 ASP 268 HA -0.17 0.29 0.56 -0.75 4.63 4.56 1s4fB1 ASP 268 HB2 -0.09 0.07 0.13 -0.04 2.71 2.78 1s4fB1 ASP 268 HB3 -0.09 0.01 0.16 -0.04 2.70 2.74 1s4fB1 VAL 269 H -0.38 0.44 0.02 -0.55 8.24 7.77 1s4fB1 VAL 269 HA -0.17 0.13 0.70 -0.75 4.13 4.03 1s4fB1 VAL 269 HB -0.27 -0.04 0.09 -0.04 2.12 1.86 1s4fB1 VAL 269 HG13 -0.09 0.05 -0.38 -0.04 0.97 0.51 1s4fB1 VAL 269 HG23 -1.05 0.05 -0.33 -0.04 0.95 -0.42 1s4fB1 SER 270 H -0.25 0.12 -0.01 -0.55 8.46 7.77 1s4fB1 SER 270 HA -0.26 0.16 0.40 -0.75 4.49 4.03 1s4fB1 SER 270 HB2 -0.17 0.06 0.13 -0.04 3.95 3.93 1s4fB1 SER 270 HB3 -0.13 -0.06 0.13 -0.04 3.93 3.83 1s4fB1 ASP 271 H -0.09 0.08 -0.13 -0.55 8.40 7.71 1s4fB1 ASP 271 HA -0.02 0.06 0.33 -0.75 4.63 4.25 1s4fB1 ASP 271 HB2 -0.03 -0.03 0.02 -0.04 2.71 2.63 1s4fB1 ASP 271 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.69 1s4fB1 ASP 272 H -0.04 -0.06 -0.37 -0.55 8.40 7.38 1s4fB1 ASP 272 HA 0.07 -0.05 0.39 -0.75 4.63 4.28 1s4fB1 ASP 272 HB2 -0.03 0.08 0.21 -0.04 2.71 2.94 1s4fB1 ASP 272 HB3 0.22 0.17 0.11 -0.04 2.70 3.16 1s4fB1 TRP 273 H 0.11 0.39 0.09 -0.55 7.97 8.02 1s4fB1 TRP 273 HA -0.00 0.17 0.15 -0.75 4.62 4.18 1s4fB1 TRP 273 HB2 -0.01 -0.06 0.01 -0.04 3.23 3.12 1s4fB1 TRP 273 HB3 -0.01 -0.00 -0.01 -0.04 3.23 3.16 1s4fB1 TRP 273 HD1 -0.00 0.05 0.15 -0.04 7.22 7.37 1s4fB1 TRP 273 HE1 -0.00 0.14 -0.13 -0.04 10.20 10.16 1s4fB1 TRP 273 HE3 -0.01 0.04 -0.06 -0.04 7.59 7.52 1s4fB1 TRP 273 HZ2 -0.01 0.03 -0.11 -0.04 7.44 7.31 1s4fB1 TRP 273 HZ3 -0.01 0.05 -0.45 -0.04 7.13 6.67 1s4fB1 TRP 273 HH2 -0.01 0.14 -0.13 -0.04 7.19 7.15 1s4fB1 GLN 274 H 0.10 0.31 -0.64 -0.55 8.47 7.69 1s4fB1 GLN 274 HA 0.08 -0.11 0.36 -0.75 4.36 3.94 1s4fB1 GLN 274 HB2 0.02 0.12 0.19 -0.04 2.15 2.44 1s4fB1 GLN 274 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1s4fB1 GLN 274 HG2 0.00 -0.09 -0.01 -0.04 2.40 2.26 1s4fB1 GLN 274 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1s4fB1 GLN 274 HE21 -0.04 -0.16 -0.09 -0.04 6.97 6.64 1s4fB1 GLN 274 HE22 -0.03 -0.03 -0.26 -0.04 7.69 7.34 1s4fB1 ALA 275 H 0.08 0.56 -0.00 -0.55 8.40 8.49 1s4fB1 ALA 275 HA 0.04 0.02 0.70 -0.75 4.34 4.35 1s4fB1 ALA 275 HB3 0.04 -0.04 0.12 -0.04 1.41 1.49 1s4fB1 GLY 276 H 0.03 0.03 0.11 -0.55 8.43 8.06 1s4fB1 GLY 276 HA2 0.01 0.10 0.26 -0.51 4.01 3.87 1s4fB1 GLY 276 HA3 0.01 -0.07 0.31 -0.51 4.01 3.75 1s4fB1 ASP 277 H 0.05 -0.03 -0.54 -0.55 8.40 7.34 1s4fB1 ASP 277 HA 0.04 -0.07 0.31 -0.75 4.63 4.15 1s4fB1 ASP 277 HB2 0.05 -0.05 0.06 -0.04 2.71 2.73 1s4fB1 ASP 277 HB3 0.10 0.02 0.10 -0.04 2.70 2.88 1s4fB1 LEU 278 H -0.02 0.12 0.21 -0.55 8.37 8.13 1s4fB1 LEU 278 HA -0.11 0.17 0.76 -0.75 4.35 4.41 1s4fB1 LEU 278 HB2 -0.17 -0.09 0.21 -0.04 1.64 1.55 1s4fB1 LEU 278 HB3 -0.47 0.02 0.17 -0.04 1.64 1.32 1s4fB1 LEU 278 HG -0.13 0.21 0.10 -0.04 1.64 1.78 1s4fB1 LEU 278 HD13 -0.30 -0.03 0.02 -0.04 0.93 0.58 1s4fB1 LEU 278 HD23 -0.32 0.02 -0.19 -0.04 0.89 0.35 1s4fB1 VAL 279 H 0.28 0.22 -0.25 -0.55 8.24 7.94 1s4fB1 VAL 279 HA 0.11 -0.02 0.31 -0.75 4.13 3.76 1s4fB1 VAL 279 HB 0.15 0.02 0.02 -0.04 2.12 2.27 1s4fB1 VAL 279 HG13 0.11 -0.00 0.01 -0.04 0.97 1.04 1s4fB1 VAL 279 HG23 0.35 0.03 -0.07 -0.04 0.95 1.22 1s4fB1 VAL 280 H 0.10 -0.02 0.24 -0.55 8.24 8.01 1s4fB1 VAL 280 HA 0.16 0.28 0.90 -0.75 4.13 4.72 1s4fB1 VAL 280 HB 0.04 -0.08 0.08 -0.04 2.12 2.12 1s4fB1 VAL 280 HG13 0.04 -0.01 -0.00 -0.04 0.97 0.95 1s4fB1 VAL 280 HG23 0.00 0.05 -0.06 -0.04 0.95 0.91 1s4fB1 GLU 281 H 0.09 0.08 0.22 -0.55 8.60 8.44 1s4fB1 GLU 281 HA 0.05 0.24 0.55 -0.75 4.29 4.38 1s4fB1 GLU 281 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 1s4fB1 GLU 281 HB3 0.04 0.12 -0.07 -0.04 1.99 2.04 1s4fB1 GLU 281 HG2 0.04 -0.11 -0.10 -0.04 2.34 2.14 1s4fB1 GLU 281 HG3 0.04 -0.01 -0.17 -0.04 2.34 2.15 1s4fB1 LYS 282 H 0.03 0.52 0.27 -0.55 8.42 8.68 1s4fB1 LYS 282 HA 0.03 0.13 0.93 -0.75 4.32 4.67 1s4fB1 LYS 282 HB2 0.01 -0.00 -0.19 -0.04 1.87 1.64 1s4fB1 LYS 282 HB3 0.01 0.03 -0.09 -0.04 1.79 1.70 1s4fB1 LYS 282 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 1s4fB1 LYS 282 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1s4fB1 LYS 282 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1s4fB1 LYS 282 HD3 -0.02 0.05 -0.12 -0.04 1.68 1.55 1s4fB1 LYS 282 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1s4fB1 LYS 282 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1s4fB1 ARG 283 H 0.03 0.11 0.12 -0.55 8.46 8.17 1s4fB1 ARG 283 HA 0.05 0.03 0.44 -0.75 4.34 4.10 1s4fB1 ARG 283 HB2 0.04 0.01 0.09 -0.04 1.90 2.01 1s4fB1 ARG 283 HB3 0.03 -0.05 0.14 -0.04 1.80 1.88 1s4fB1 ARG 283 HG2 0.04 -0.08 -0.14 -0.04 1.67 1.44 1s4fB1 ARG 283 HG3 0.06 0.26 -0.38 -0.04 1.67 1.56 1s4fB1 ARG 283 HD2 0.04 0.02 -0.06 -0.04 3.22 3.18 1s4fB1 ARG 283 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1s4fB1 PRO 284 HA 0.04 0.08 0.49 -0.51 4.44 4.54 1s4fB1 PRO 284 HB2 0.06 -0.06 -0.07 -0.04 2.28 2.18 1s4fB1 PRO 284 HB3 0.04 0.27 -0.03 -0.04 2.02 2.25 1s4fB1 PRO 284 HG2 0.20 -0.06 -0.01 -0.04 2.03 2.12 1s4fB1 PRO 284 HG3 0.17 -0.02 -0.04 -0.04 2.03 2.10 1s4fB1 PRO 284 HD2 0.09 0.01 0.15 -0.04 3.68 3.90 1s4fB1 PRO 284 HD3 0.07 0.16 0.22 -0.04 3.65 4.06 1s4fB1 ARG 285 H 0.05 0.16 0.18 -0.55 8.46 8.29 1s4fB1 ARG 285 HA 0.07 0.12 0.60 -0.75 4.34 4.38 1s4fB1 ARG 285 HB2 0.04 -0.05 0.10 -0.04 1.90 1.95 1s4fB1 ARG 285 HB3 0.05 0.02 -0.04 -0.04 1.80 1.80 1s4fB1 ARG 285 HG2 0.04 0.02 -0.01 -0.04 1.67 1.68 1s4fB1 ARG 285 HG3 0.03 0.04 -0.00 -0.04 1.67 1.70 1s4fB1 ARG 285 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1s4fB1 ARG 285 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1s4fB1 VAL 286 H 0.12 0.18 0.11 -0.55 8.24 8.09 1s4fB1 VAL 286 HA 0.27 0.22 1.04 -0.75 4.13 4.91 1s4fB1 VAL 286 HB 0.43 0.01 -0.09 -0.04 2.12 2.42 1s4fB1 VAL 286 HG13 0.18 0.01 -0.13 -0.04 0.97 0.98 1s4fB1 VAL 286 HG23 0.12 -0.01 -0.13 -0.04 0.95 0.89 1s4fB1 ILE 287 H 0.17 0.65 0.34 -0.55 8.25 8.86 1s4fB1 ILE 287 HA 0.12 0.07 0.74 -0.75 4.18 4.36 1s4fB1 ILE 287 HB 0.14 -0.01 0.13 -0.04 1.89 2.11 1s4fB1 ILE 287 HG12 0.05 0.04 -0.13 -0.04 1.49 1.41 1s4fB1 ILE 287 HG13 0.06 -0.02 -0.13 -0.04 1.21 1.08 1s4fB1 ILE 287 HG23 0.14 -0.00 -0.21 -0.04 0.93 0.81 1s4fB1 ILE 287 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 1s4fB1 GLN 288 H 0.14 0.10 0.08 -0.55 8.47 8.23 1s4fB1 GLN 288 HA 0.09 0.37 0.82 -0.75 4.36 4.88 1s4fB1 GLN 288 HB2 0.09 -0.16 0.13 -0.04 2.15 2.17 1s4fB1 GLN 288 HB3 0.04 0.04 -0.13 -0.04 2.02 1.93 1s4fB1 GLN 288 HG2 0.15 0.04 -0.33 -0.04 2.40 2.22 1s4fB1 GLN 288 HG3 0.14 0.02 -0.34 -0.04 2.39 2.16 1s4fB1 GLN 288 HE21 0.10 0.09 -0.13 -0.04 6.97 6.99 1s4fB1 GLN 288 HE22 0.10 -0.02 -0.05 -0.04 7.69 7.68 1s4fB1 TYR 289 H -0.13 0.56 0.19 -0.55 8.29 8.36 1s4fB1 TYR 289 HA -0.01 0.17 0.87 -0.75 4.56 4.83 1s4fB1 TYR 289 HB2 -0.01 0.22 0.02 -0.04 3.06 3.25 1s4fB1 TYR 289 HB3 0.01 -0.09 -0.18 -0.04 2.98 2.68 1s4fB1 TYR 289 HD2 0.00 0.24 -0.21 -0.04 7.15 7.14 1s4fB1 TYR 289 HE2 0.03 -0.03 -0.26 -0.04 6.85 6.55 1s4fB1 PRO 290 HA -0.47 0.30 0.77 -0.51 4.44 4.53 1s4fB1 PRO 290 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 1s4fB1 PRO 290 HB3 -0.13 0.05 0.10 -0.04 2.02 1.99 1s4fB1 PRO 290 HG2 0.15 0.03 0.01 -0.04 2.03 2.17 1s4fB1 PRO 290 HG3 0.08 0.04 -0.08 -0.04 2.03 2.04 1s4fB1 PRO 290 HD2 0.10 0.21 0.03 -0.04 3.68 3.98 1s4fB1 PRO 290 HD3 0.10 0.08 -0.07 -0.04 3.65 3.71 1s4fB1 GLU 291 H -0.34 0.13 0.17 -0.55 8.60 8.01 1s4fB1 GLU 291 HA -0.01 0.19 0.20 -0.75 4.29 3.92 1s4fB1 GLU 291 HB2 -0.11 -0.04 0.16 -0.04 2.09 2.06 1s4fB1 GLU 291 HB3 0.01 -0.25 0.11 -0.04 1.99 1.81 1s4fB1 GLU 291 HG2 0.04 0.27 0.09 -0.04 2.34 2.69 1s4fB1 GLU 291 HG3 -0.28 0.01 0.04 -0.04 2.34 2.07 1s4fB1 ALA 292 H 0.08 0.34 0.14 -0.55 8.40 8.41 1s4fB1 ALA 292 HA 0.08 0.16 0.49 -0.75 4.34 4.31 1s4fB1 ALA 292 HB3 0.07 0.10 0.05 -0.04 1.41 1.58 1s4fB1 LYS 293 H 0.06 0.13 -0.08 -0.55 8.42 7.98 1s4fB1 LYS 293 HA 0.11 0.09 0.38 -0.75 4.32 4.15 1s4fB1 LYS 293 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 1s4fB1 LYS 293 HB3 0.08 0.06 -0.08 -0.04 1.79 1.81 1s4fB1 LYS 293 HG2 0.09 0.01 -0.05 -0.04 1.46 1.47 1s4fB1 LYS 293 HG3 0.06 0.01 -0.01 -0.04 1.46 1.49 1s4fB1 LYS 293 HD2 0.08 0.02 -0.07 -0.04 1.69 1.68 1s4fB1 LYS 293 HD3 0.06 -0.01 0.00 -0.04 1.68 1.69 1s4fB1 LYS 293 HE2 0.06 -0.01 -0.00 -0.04 2.99 3.00 1s4fB1 LYS 293 HE3 0.06 0.04 0.01 -0.04 2.99 3.05 1s4fB1 THR 294 H 0.03 0.03 -0.26 -0.55 8.28 7.53 1s4fB1 THR 294 HA 0.05 0.06 0.28 -0.75 4.39 4.03 1s4fB1 THR 294 HB -0.00 -0.03 0.02 -0.04 4.32 4.27 1s4fB1 THR 294 HG23 0.15 0.03 -0.16 -0.04 1.22 1.19 1s4fB1 ARG 295 H 0.06 0.53 -0.46 -0.55 8.46 8.03 1s4fB1 ARG 295 HA 0.05 0.00 0.36 -0.75 4.34 4.00 1s4fB1 ARG 295 HB2 0.07 0.05 0.16 -0.04 1.90 2.14 1s4fB1 ARG 295 HB3 0.05 -0.03 -0.07 -0.04 1.80 1.72 1s4fB1 ARG 295 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 1s4fB1 ARG 295 HG3 0.08 0.05 -0.07 -0.04 1.67 1.69 1s4fB1 ARG 295 HD2 0.04 -0.07 -0.03 -0.04 3.22 3.11 1s4fB1 ARG 295 HD3 0.06 0.08 -0.02 -0.04 3.22 3.30 1s4fB1 LEU 296 H 0.09 0.56 -0.17 -0.55 8.37 8.30 1s4fB1 LEU 296 HA 0.07 0.01 0.26 -0.75 4.35 3.93 1s4fB1 LEU 296 HB2 0.17 0.22 0.17 -0.04 1.64 2.16 1s4fB1 LEU 296 HB3 0.27 -0.04 -0.08 -0.04 1.64 1.74 1s4fB1 LEU 296 HG 0.45 -0.02 -0.07 -0.04 1.64 1.96 1s4fB1 LEU 296 HD13 0.13 0.01 -0.06 -0.04 0.93 0.97 1s4fB1 LEU 296 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.92 1s4fB1 ALA 297 H 0.09 0.62 -0.15 -0.55 8.40 8.41 1s4fB1 ALA 297 HA 0.01 -0.05 0.27 -0.75 4.34 3.82 1s4fB1 ALA 297 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1s4fB1 ILE 298 H 0.05 0.51 -0.14 -0.55 8.25 8.12 1s4fB1 ILE 298 HA 0.25 -0.06 0.32 -0.75 4.18 3.94 1s4fB1 ILE 298 HB 0.04 0.18 0.23 -0.04 1.89 2.29 1s4fB1 ILE 298 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 1s4fB1 ILE 298 HG13 0.00 0.02 0.09 -0.04 1.21 1.28 1s4fB1 ILE 298 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1s4fB1 ILE 298 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1s4fB1 THR 299 H 0.01 0.92 0.07 -0.55 8.28 8.72 1s4fB1 THR 299 HA -0.05 -0.05 0.18 -0.75 4.39 3.72 1s4fB1 THR 299 HB 0.01 0.01 -0.04 -0.04 4.32 4.25 1s4fB1 THR 299 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1s4fB1 LYS 300 H -0.10 0.76 -0.42 -0.55 8.42 8.10 1s4fB1 LYS 300 HA -0.11 -0.01 0.36 -0.75 4.32 3.79 1s4fB1 LYS 300 HB2 -0.45 0.00 0.01 -0.04 1.87 1.39 1s4fB1 LYS 300 HB3 -0.34 0.13 0.12 -0.04 1.79 1.66 1s4fB1 LYS 300 HG2 -0.42 -0.02 -0.18 -0.04 1.46 0.80 1s4fB1 LYS 300 HG3 -0.45 -0.08 -0.19 -0.04 1.46 0.70 1s4fB1 LYS 300 HD2 -2.11 -0.03 -0.09 -0.04 1.69 -0.59 1s4fB1 LYS 300 HD3 -1.19 0.00 -0.06 -0.04 1.68 0.39 1s4fB1 LYS 300 HE2 -0.78 -0.20 -0.23 -0.04 2.99 1.74 1s4fB1 LYS 300 HE3 -2.48 -0.07 0.04 -0.04 2.99 0.43 1s4fB1 VAL 301 H -0.26 0.47 0.06 -0.55 8.24 7.95 1s4fB1 VAL 301 HA -0.47 -0.08 0.73 -0.75 4.13 3.56 1s4fB1 VAL 301 HB -1.56 -0.07 0.11 -0.04 2.12 0.56 1s4fB1 VAL 301 HG13 -0.30 0.03 0.09 -0.04 0.97 0.75 1s4fB1 VAL 301 HG23 -1.86 -0.01 -0.15 -0.04 0.95 -1.11 1s4fB1 MET 302 H -0.30 0.69 0.01 -0.55 8.47 8.33 1s4fB1 MET 302 HA -0.22 0.15 0.50 -0.75 4.52 4.20 1s4fB1 MET 302 HB2 -0.13 0.06 -0.05 -0.04 2.15 1.99 1s4fB1 MET 302 HB3 -0.16 -0.11 0.09 -0.04 2.03 1.82 1s4fB1 MET 302 HG2 -0.97 0.04 -0.18 -0.04 2.63 1.47 1s4fB1 MET 302 HG3 -0.53 0.01 -0.04 -0.04 2.56 1.96 1s4fB1 MET 302 HE3 -0.49 0.01 -0.08 -0.04 2.10 1.50 1s4fB1 TYR 303 H 0.02 0.30 -0.87 -0.55 8.29 7.18 1s4fB1 TYR 303 HA -0.08 0.05 0.30 -0.75 4.56 4.07 1s4fB1 TYR 303 HB2 -0.11 0.22 0.09 -0.04 3.06 3.21 1s4fB1 TYR 303 HB3 -0.09 -0.06 0.05 -0.04 2.98 2.84 1s4fB1 TYR 303 HD2 -0.07 -0.01 -0.23 -0.04 7.15 6.81 1s4fB1 TYR 303 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.82 1s4fB1 ASN 304 H 0.09 0.26 -0.10 -0.55 8.53 8.23 1s4fB1 ASN 304 HA 0.02 -0.00 0.33 -0.75 4.76 4.36 1s4fB1 ASN 304 HB2 -0.70 -0.00 0.04 -0.04 2.88 2.19 1s4fB1 ASN 304 HB3 -0.74 0.04 -0.00 -0.04 2.79 2.05 1s4fB1 ASN 304 HD21 0.08 0.02 0.03 -0.04 7.03 7.12 1s4fB1 ASN 304 HD22 0.09 -0.04 0.04 -0.04 7.74 7.79 1s4fB1 TRP 305 H 0.05 0.15 -0.34 -0.55 7.97 7.28 1s4fB1 TRP 305 HA -0.28 0.13 0.61 -0.75 4.62 4.33 1s4fB1 TRP 305 HB2 -0.01 0.04 0.01 -0.04 3.23 3.23 1s4fB1 TRP 305 HB3 -0.06 0.01 0.09 -0.04 3.23 3.24 1s4fB1 TRP 305 HD1 -0.13 -0.03 -0.10 -0.04 7.22 6.92 1s4fB1 TRP 305 HE1 -0.09 -0.04 -0.12 -0.04 10.20 9.91 1s4fB1 TRP 305 HE3 -0.23 0.03 -0.02 -0.04 7.59 7.33 1s4fB1 TRP 305 HZ2 -0.10 0.00 -0.19 -0.04 7.44 7.10 1s4fB1 TRP 305 HZ3 -0.29 0.03 -0.10 -0.04 7.13 6.73 1s4fB1 TRP 305 HH2 -0.13 0.00 -0.11 -0.04 7.19 6.91 1s4fB1 VAL 306 H 0.04 0.56 0.08 -0.55 8.24 8.37 1s4fB1 VAL 306 HA -0.39 -0.10 0.36 -0.75 4.13 3.25 1s4fB1 VAL 306 HB -0.14 0.17 -0.01 -0.04 2.12 2.10 1s4fB1 VAL 306 HG13 -0.17 0.04 -0.18 -0.04 0.97 0.62 1s4fB1 VAL 306 HG23 0.02 -0.06 -0.18 -0.04 0.95 0.69 1s4fB1 LYS 307 H -0.33 0.70 -0.30 -0.55 8.42 7.94 1s4fB1 LYS 307 HA -0.29 0.10 0.66 -0.75 4.32 4.04 1s4fB1 LYS 307 HB2 -0.88 0.22 0.07 -0.04 1.87 1.24 1s4fB1 LYS 307 HB3 -0.46 -0.08 -0.11 -0.04 1.79 1.09 1s4fB1 LYS 307 HG2 -0.85 -0.01 -0.03 -0.04 1.46 0.53 1s4fB1 LYS 307 HG3 -0.28 -0.00 0.02 -0.04 1.46 1.16 1s4fB1 LYS 307 HD2 -0.28 0.07 -0.17 -0.04 1.69 1.28 1s4fB1 LYS 307 HD3 -0.42 -0.04 -0.11 -0.04 1.68 1.07 1s4fB1 LYS 307 HE2 -0.15 0.02 -0.03 -0.04 2.99 2.79 1s4fB1 LYS 307 HE3 -0.13 0.01 -0.02 -0.04 2.99 2.81 1s4fB1 GLN 308 H -0.35 0.26 -0.47 -0.55 8.47 7.36 1s4fB1 GLN 308 HA -0.27 0.13 0.31 -0.75 4.36 3.77 1s4fB1 GLN 308 HB2 -0.34 0.11 -0.18 -0.04 2.15 1.69 1s4fB1 GLN 308 HB3 -0.39 -0.13 0.11 -0.04 2.02 1.57 1s4fB1 GLN 308 HG2 -0.83 0.20 -0.13 -0.04 2.40 1.60 1s4fB1 GLN 308 HG3 -1.74 -0.13 -0.06 -0.04 2.39 0.41 1s4fB1 GLN 308 HE21 -1.18 -0.09 0.03 -0.04 6.97 5.68 1s4fB1 GLN 308 HE22 -1.44 0.33 0.08 -0.04 7.69 6.62 1s4fB1 GLN 309 H -0.06 0.16 -0.12 -0.55 8.47 7.90 1s4fB1 GLN 309 HA 0.03 0.07 0.39 -0.75 4.36 4.10 1s4fB1 GLN 309 HB2 0.10 -0.02 0.08 -0.04 2.15 2.27 1s4fB1 GLN 309 HB3 0.10 -0.04 -0.02 -0.04 2.02 2.02 1s4fB1 GLN 309 HG2 0.18 -0.01 -0.11 -0.04 2.40 2.42 1s4fB1 GLN 309 HG3 0.28 -0.05 -0.03 -0.04 2.39 2.55 1s4fB1 GLN 309 HE21 0.09 0.01 -0.01 -0.04 6.97 7.02 1s4fB1 GLN 309 HE22 0.11 -0.06 0.00 -0.04 7.69 7.71 1s4fB1 PRO 310 HA 0.08 0.12 0.61 -0.51 4.44 4.74 1s4fB1 PRO 310 HB2 0.24 0.00 0.09 -0.04 2.28 2.57 1s4fB1 PRO 310 HB3 0.14 0.03 0.03 -0.04 2.02 2.18 1s4fB1 PRO 310 HG2 0.50 0.02 0.02 -0.04 2.03 2.52 1s4fB1 PRO 310 HG3 0.19 0.03 -0.05 -0.04 2.03 2.16 1s4fB1 PRO 310 HD2 0.07 0.17 0.04 -0.04 3.68 3.92 1s4fB1 PRO 310 HD3 0.06 -0.04 0.15 -0.04 3.65 3.79 1s4fB1 VAL 311 H 0.04 0.23 -0.10 -0.55 8.24 7.86 1s4fB1 VAL 311 HA -0.10 0.00 0.36 -0.75 4.13 3.63 1s4fB1 VAL 311 HB 0.05 -0.03 0.14 -0.04 2.12 2.25 1s4fB1 VAL 311 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.88 1s4fB1 VAL 311 HG23 0.07 0.04 0.06 -0.04 0.95 1.08 1s4fB1 VAL 312 H -0.07 0.13 0.24 -0.55 8.24 7.99 1s4fB1 VAL 312 HA 0.10 0.24 0.93 -0.75 4.13 4.65 1s4fB1 VAL 312 HB 0.23 -0.03 0.16 -0.04 2.12 2.44 1s4fB1 VAL 312 HG13 0.10 0.08 -0.06 -0.04 0.97 1.05 1s4fB1 VAL 312 HG23 -0.09 -0.02 -0.09 -0.04 0.95 0.72 1s4fB1 ILE 313 H -0.08 0.03 -0.10 -0.55 8.25 7.56 1s4fB1 ILE 313 HA 0.07 0.27 0.85 -0.75 4.18 4.61 1s4fB1 ILE 313 HB -0.12 -0.08 0.12 -0.04 1.89 1.76 1s4fB1 ILE 313 HG12 -0.04 0.08 -0.11 -0.04 1.49 1.38 1s4fB1 ILE 313 HG13 -0.39 -0.09 -0.01 -0.04 1.21 0.68 1s4fB1 ILE 313 HG23 0.02 0.03 -0.19 -0.04 0.93 0.75 1s4fB1 ILE 313 HD13 -0.68 -0.02 0.00 -0.04 0.88 0.15 1s4fB1 PRO 314 HA 0.02 0.02 0.36 -0.51 4.44 4.34 1s4fB1 PRO 314 HB2 -0.03 -0.04 0.00 -0.04 2.28 2.18 1s4fB1 PRO 314 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1s4fB1 PRO 314 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 1s4fB1 PRO 314 HG3 0.03 0.13 0.09 -0.04 2.03 2.23 1s4fB1 PRO 314 HD2 0.05 0.01 0.18 -0.04 3.68 3.88 1s4fB1 PRO 314 HD3 0.09 0.48 0.29 -0.04 3.65 4.47 1s4fB1 GLY 315 H -0.01 0.14 0.16 -0.55 8.43 8.17 1s4fB1 GLY 315 HA2 -0.04 0.05 0.40 -0.51 4.01 3.91 1s4fB1 GLY 315 HA3 -0.10 0.01 0.18 -0.51 4.01 3.60 1s4fB1 TYR 316 H 0.14 0.55 -0.57 -0.55 8.29 7.85 1s4fB1 TYR 316 HA -0.02 0.07 0.50 -0.75 4.56 4.36 1s4fB1 TYR 316 HB2 -0.08 0.02 0.08 -0.04 3.06 3.03 1s4fB1 TYR 316 HB3 -0.05 0.05 0.16 -0.04 2.98 3.10 1s4fB1 TYR 316 HD2 -0.11 0.04 -0.01 -0.04 7.15 7.02 1s4fB1 TYR 316 HE2 -0.16 0.07 -0.11 -0.04 6.85 6.61 1s4fB1 GLU 317 H -0.36 0.55 0.40 -0.55 8.60 8.64 1s4fB1 GLU 317 HA -0.20 0.12 0.95 -0.75 4.29 4.40 1s4fB1 GLU 317 HB2 0.10 0.05 -0.03 -0.04 2.09 2.17 1s4fB1 GLU 317 HB3 0.15 0.06 0.05 -0.04 1.99 2.20 1s4fB1 GLU 317 HG2 0.26 -0.06 -0.02 -0.04 2.34 2.48 1s4fB1 GLU 317 HG3 -0.19 -0.02 0.16 -0.04 2.34 2.25 1s4fB1 GLY 318 H -1.80 0.17 -0.12 -0.55 8.43 6.14 1s4fB1 GLY 318 HA2 -0.38 0.14 0.68 -0.51 4.01 3.94 1s4fB1 GLY 318 HA3 -0.54 0.02 0.30 -0.51 4.01 3.28 1s4fB1 LYS 319 H -0.19 -0.01 -0.13 -0.55 8.42 7.54 1s4fB1 LYS 319 HA -0.03 0.25 0.90 -0.75 4.32 4.68 1s4fB1 LYS 319 HB2 0.10 -0.02 0.04 -0.04 1.87 1.94 1s4fB1 LYS 319 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 1s4fB1 LYS 319 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 1s4fB1 LYS 319 HG3 0.19 -0.13 -0.26 -0.04 1.46 1.22 1s4fB1 LYS 319 HD2 0.02 0.20 -0.07 -0.04 1.69 1.80 1s4fB1 LYS 319 HD3 0.13 -0.11 0.04 -0.04 1.68 1.70 1s4fB1 LYS 319 HE2 0.04 0.19 0.15 -0.04 2.99 3.34 1s4fB1 LYS 319 HE3 0.07 -0.12 0.04 -0.04 2.99 2.93 1s4fB1 THR 320 H -0.11 0.01 -0.13 -0.55 8.28 7.50 1s4fB1 THR 320 HA -0.06 0.22 0.80 -0.75 4.39 4.60 1s4fB1 THR 320 HB -0.08 -0.06 0.06 -0.04 4.32 4.20 1s4fB1 THR 320 HG23 -0.09 0.03 -0.16 -0.04 1.22 0.96 1s4fB1 PRO 321 HA -0.33 0.08 0.45 -0.51 4.44 4.14 1s4fB1 PRO 321 HB2 -1.43 -0.05 0.03 -0.04 2.28 0.79 1s4fB1 PRO 321 HB3 -0.67 0.05 0.07 -0.04 2.02 1.43 1s4fB1 PRO 321 HG2 0.02 0.06 0.07 -0.04 2.03 2.13 1s4fB1 PRO 321 HG3 -0.06 0.11 0.02 -0.04 2.03 2.07 1s4fB1 PRO 321 HD2 -0.12 0.05 0.18 -0.04 3.68 3.75 1s4fB1 PRO 321 HD3 -0.06 0.31 0.31 -0.04 3.65 4.17 1s4fB1 LEU 322 H -0.39 0.19 0.16 -0.55 8.37 7.78 1s4fB1 LEU 322 HA -0.34 0.05 0.35 -0.75 4.35 3.66 1s4fB1 LEU 322 HB2 -0.32 0.01 0.15 -0.04 1.64 1.45 1s4fB1 LEU 322 HB3 -0.39 0.00 0.02 -0.04 1.64 1.23 1s4fB1 LEU 322 HG -0.42 0.06 0.01 -0.04 1.64 1.25 1s4fB1 LEU 322 HD13 -0.31 -0.00 -0.01 -0.04 0.93 0.57 1s4fB1 LEU 322 HD23 -0.15 0.02 0.05 -0.04 0.89 0.76 1s4fB1 PHE 323 H -1.05 0.13 -0.31 -0.55 8.34 6.55 1s4fB1 PHE 323 HA -0.08 0.02 0.51 -0.75 4.62 4.32 1s4fB1 PHE 323 HB2 -0.08 0.01 0.19 -0.04 3.15 3.22 1s4fB1 PHE 323 HB3 -0.14 0.12 0.20 -0.04 3.06 3.21 1s4fB1 PHE 323 HD2 -0.13 0.06 -0.19 -0.04 7.28 6.97 1s4fB1 PHE 323 HE2 -0.13 0.02 -0.05 -0.04 7.38 7.18 1s4fB1 PHE 323 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 1s4fB1 ASN 324 H -0.11 0.15 -0.41 -0.55 8.53 7.62 1s4fB1 ASN 324 HA 0.14 0.17 0.68 -0.75 4.76 5.00 1s4fB1 ASN 324 HB2 0.10 -0.04 0.14 -0.04 2.88 3.05 1s4fB1 ASN 324 HB3 0.24 0.12 -0.17 -0.04 2.79 2.94 1s4fB1 ASN 324 HD21 0.11 0.00 -0.02 -0.04 7.03 7.08 1s4fB1 ASN 324 HD22 0.34 0.07 -0.08 -0.04 7.74 8.03 1s4fB1 ILE 325 H -0.14 0.20 -0.01 -0.55 8.25 7.75 1s4fB1 ILE 325 HA -0.06 0.11 0.42 -0.75 4.18 3.90 1s4fB1 ILE 325 HB -0.20 0.13 -0.00 -0.04 1.89 1.78 1s4fB1 ILE 325 HG12 -0.23 -0.07 -0.37 -0.04 1.49 0.78 1s4fB1 ILE 325 HG13 -0.10 0.02 -0.05 -0.04 1.21 1.03 1s4fB1 ILE 325 HG23 -0.61 0.05 0.10 -0.04 0.93 0.44 1s4fB1 ILE 325 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 1s4fB1 PHE 326 H -0.21 0.25 -0.07 -0.55 8.34 7.75 1s4fB1 PHE 326 HA 0.03 0.00 0.24 -0.75 4.62 4.14 1s4fB1 PHE 326 HB2 0.05 0.13 -0.19 -0.04 3.15 3.11 1s4fB1 PHE 326 HB3 0.11 -0.02 -0.18 -0.04 3.06 2.93 1s4fB1 PHE 326 HD2 -0.09 -0.00 -0.25 -0.04 7.28 6.89 1s4fB1 PHE 326 HE2 -0.14 0.02 -0.31 -0.04 7.38 6.91 1s4fB1 PHE 326 HZ -0.03 0.28 -0.26 -0.04 7.32 7.26 1s4fB1 ASP 327 H 0.19 0.23 -0.66 -0.55 8.40 7.61 1s4fB1 ASP 327 HA 0.23 0.01 0.44 -0.75 4.63 4.55 1s4fB1 ASP 327 HB2 0.13 0.23 0.09 -0.04 2.71 3.12 1s4fB1 ASP 327 HB3 0.12 0.01 0.03 -0.04 2.70 2.83 1s4fB1 LYS 328 H 0.11 0.58 -0.03 -0.55 8.42 8.53 1s4fB1 LYS 328 HA 0.10 0.05 0.47 -0.75 4.32 4.18 1s4fB1 LYS 328 HB2 0.07 0.06 0.17 -0.04 1.87 2.12 1s4fB1 LYS 328 HB3 0.07 0.05 0.14 -0.04 1.79 2.01 1s4fB1 LYS 328 HG2 0.13 -0.06 -0.11 -0.04 1.46 1.37 1s4fB1 LYS 328 HG3 0.08 -0.01 0.06 -0.04 1.46 1.55 1s4fB1 LYS 328 HD2 0.11 0.00 -0.02 -0.04 1.69 1.75 1s4fB1 LYS 328 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 1s4fB1 LYS 328 HE2 0.06 -0.01 0.02 -0.04 2.99 3.01 1s4fB1 LYS 328 HE3 0.05 0.03 0.02 -0.04 2.99 3.06 1s4fB1 VAL 329 H 0.13 0.33 -0.15 -0.55 8.24 8.01 1s4fB1 VAL 329 HA 0.24 0.01 0.27 -0.75 4.13 3.90 1s4fB1 VAL 329 HB 0.33 0.07 -0.01 -0.04 2.12 2.47 1s4fB1 VAL 329 HG13 0.37 -0.01 -0.13 -0.04 0.97 1.16 1s4fB1 VAL 329 HG23 -0.35 0.03 -0.13 -0.04 0.95 0.46 1s4fB1 ARG 330 H 0.20 0.41 -0.67 -0.55 8.46 7.85 1s4fB1 ARG 330 HA -0.18 -0.04 0.33 -0.75 4.34 3.70 1s4fB1 ARG 330 HB2 -0.16 0.03 0.07 -0.04 1.90 1.80 1s4fB1 ARG 330 HB3 0.05 0.30 0.15 -0.04 1.80 2.25 1s4fB1 ARG 330 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 1s4fB1 ARG 330 HG3 -0.09 -0.01 -0.18 -0.04 1.67 1.35 1s4fB1 ARG 330 HD2 -1.56 -0.02 0.02 -0.04 3.22 1.62 1s4fB1 ARG 330 HD3 -1.41 -0.04 -0.08 -0.04 3.22 1.66 1s4fB1 LYS 331 H 0.12 0.48 -0.16 -0.55 8.42 8.31 1s4fB1 LYS 331 HA 0.09 0.01 0.39 -0.75 4.32 4.06 1s4fB1 LYS 331 HB2 0.11 0.09 0.18 -0.04 1.87 2.21 1s4fB1 LYS 331 HB3 0.07 -0.04 0.01 -0.04 1.79 1.79 1s4fB1 LYS 331 HG2 0.09 0.20 0.19 -0.04 1.46 1.90 1s4fB1 LYS 331 HG3 0.07 -0.04 0.07 -0.04 1.46 1.52 1s4fB1 LYS 331 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 1s4fB1 LYS 331 HD3 0.06 -0.04 0.00 -0.04 1.68 1.67 1s4fB1 LYS 331 HE2 0.04 -0.03 0.00 -0.04 2.99 2.97 1s4fB1 LYS 331 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 1s4fB1 GLU 332 H 0.20 0.35 -0.12 -0.55 8.60 8.49 1s4fB1 GLU 332 HA 0.17 0.04 0.31 -0.75 4.29 4.06 1s4fB1 GLU 332 HB2 0.34 0.09 0.05 -0.04 2.09 2.53 1s4fB1 GLU 332 HB3 0.30 -0.04 -0.01 -0.04 1.99 2.20 1s4fB1 GLU 332 HG2 0.14 -0.00 -0.01 -0.04 2.34 2.43 1s4fB1 GLU 332 HG3 0.20 0.14 0.02 -0.04 2.34 2.66 1s4fB1 TRP 333 H 0.44 0.50 -0.35 -0.55 7.97 8.01 1s4fB1 TRP 333 HA 0.18 -0.05 0.33 -0.75 4.62 4.32 1s4fB1 TRP 333 HB2 0.24 0.03 0.04 -0.04 3.23 3.50 1s4fB1 TRP 333 HB3 0.00 0.14 0.14 -0.04 3.23 3.47 1s4fB1 TRP 333 HD1 -0.01 0.07 -0.27 -0.04 7.22 6.97 1s4fB1 TRP 333 HE1 0.06 -0.01 -0.07 -0.04 10.20 10.14 1s4fB1 TRP 333 HE3 0.10 0.04 -0.13 -0.04 7.59 7.55 1s4fB1 TRP 333 HZ2 0.03 0.09 -0.35 -0.04 7.44 7.17 1s4fB1 TRP 333 HZ3 -0.08 -0.04 -0.25 -0.04 7.13 6.72 1s4fB1 TRP 333 HH2 -0.08 0.24 -0.31 -0.04 7.19 6.99 1s4fB1 ASP 334 H 0.26 0.64 -0.04 -0.55 8.40 8.71 1s4fB1 ASP 334 HA 0.16 0.03 0.47 -0.75 4.63 4.54 1s4fB1 ASP 334 HB2 0.10 0.09 0.12 -0.04 2.71 2.98 1s4fB1 ASP 334 HB3 0.08 -0.06 0.11 -0.04 2.70 2.79 1s4fB1 SER 335 H 0.14 0.31 -0.63 -0.55 8.46 7.73 1s4fB1 SER 335 HA -0.04 0.01 0.48 -0.75 4.49 4.18 1s4fB1 SER 335 HB2 -0.12 -0.11 0.07 -0.04 3.95 3.74 1s4fB1 SER 335 HB3 0.01 0.10 0.06 -0.04 3.93 4.06 1s4fB1 PHE 336 H 0.15 0.39 -0.35 -0.55 8.34 7.98 1s4fB1 PHE 336 HA -0.10 0.13 0.82 -0.75 4.62 4.71 1s4fB1 PHE 336 HB2 -0.36 0.19 0.04 -0.04 3.15 2.98 1s4fB1 PHE 336 HB3 -0.22 -0.24 -0.09 -0.04 3.06 2.47 1s4fB1 PHE 336 HD2 -0.13 0.14 -0.03 -0.04 7.28 7.23 1s4fB1 PHE 336 HE2 -0.08 0.09 -0.10 -0.04 7.38 7.26 1s4fB1 PHE 336 HZ -0.13 -0.04 -0.30 -0.04 7.32 6.81 1s4fB1 ASN 337 H 0.07 0.01 0.11 -0.55 8.53 8.18 1s4fB1 ASN 337 HA -0.00 0.18 0.58 -0.75 4.76 4.77 1s4fB1 ASN 337 HB2 0.02 -0.13 0.21 -0.04 2.88 2.94 1s4fB1 ASN 337 HB3 0.01 0.01 0.04 -0.04 2.79 2.80 1s4fB1 ASN 337 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 1s4fB1 ASN 337 HD22 -0.01 -0.06 0.07 -0.04 7.74 7.71 1s4fB1 GLU 338 H -0.00 -0.03 0.01 -0.55 8.60 8.04 1s4fB1 GLU 338 HA -0.04 0.31 0.86 -0.75 4.29 4.66 1s4fB1 GLU 338 HB2 0.01 0.02 -0.00 -0.04 2.09 2.07 1s4fB1 GLU 338 HB3 -0.01 -0.20 0.27 -0.04 1.99 2.02 1s4fB1 GLU 338 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 1s4fB1 GLU 338 HG3 0.03 0.08 0.10 -0.04 2.34 2.51 1s4fB1 PRO 339 HA -0.62 0.13 0.42 -0.51 4.44 3.86 1s4fB1 PRO 339 HB2 -2.18 -0.04 -0.10 -0.04 2.28 -0.08 1s4fB1 PRO 339 HB3 -1.67 0.01 0.03 -0.04 2.02 0.34 1s4fB1 PRO 339 HG2 -0.76 0.23 -0.01 -0.04 2.03 1.44 1s4fB1 PRO 339 HG3 -0.29 -0.09 -0.07 -0.04 2.03 1.54 1s4fB1 PRO 339 HD2 -0.23 0.11 -0.02 -0.04 3.68 3.51 1s4fB1 PRO 339 HD3 -0.13 0.20 -1.09 -0.04 3.65 2.58 1s4fB1 VAL 340 H -0.61 0.44 0.34 -0.55 8.24 7.86 1s4fB1 VAL 340 HA -0.13 0.24 0.71 -0.75 4.13 4.19 1s4fB1 VAL 340 HB -0.19 -0.05 -0.22 -0.04 2.12 1.62 1s4fB1 VAL 340 HG13 -0.14 -0.03 -0.31 -0.04 0.97 0.45 1s4fB1 VAL 340 HG23 -0.32 0.06 -0.06 -0.04 0.95 0.58 1s4fB1 ALA 341 H 0.12 0.43 0.25 -0.55 8.40 8.66 1s4fB1 ALA 341 HA 0.16 0.42 1.13 -0.75 4.34 5.31 1s4fB1 ALA 341 HB3 0.22 -0.03 0.04 -0.04 1.41 1.60 1s4fB1 VAL 342 H 0.18 0.61 0.33 -0.55 8.24 8.80 1s4fB1 VAL 342 HA 0.07 0.34 1.10 -0.75 4.13 4.89 1s4fB1 VAL 342 HB 0.52 -0.04 0.04 -0.04 2.12 2.60 1s4fB1 VAL 342 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 1s4fB1 VAL 342 HG23 0.18 0.02 -0.24 -0.04 0.95 0.87 1s4fB1 SER 343 H 0.05 0.64 0.28 -0.55 8.46 8.88 1s4fB1 SER 343 HA -0.08 0.13 1.02 -0.75 4.49 4.81 1s4fB1 SER 343 HB2 0.04 -0.10 0.08 -0.04 3.95 3.92 1s4fB1 SER 343 HB3 0.04 0.09 0.08 -0.04 3.93 4.09 1s4fB1 PHE 344 H -0.12 0.87 0.50 -0.55 8.34 9.04 1s4fB1 PHE 344 HA 0.14 0.06 0.66 -0.75 4.62 4.73 1s4fB1 PHE 344 HB2 0.11 -0.11 0.21 -0.04 3.15 3.31 1s4fB1 PHE 344 HB3 0.12 0.02 0.01 -0.04 3.06 3.17 1s4fB1 PHE 344 HD2 0.16 0.01 -0.34 -0.04 7.28 7.06 1s4fB1 PHE 344 HE2 0.18 0.03 -0.21 -0.04 7.38 7.34 1s4fB1 PHE 344 HZ 0.02 -0.01 -0.29 -0.04 7.32 7.00 1s4fB1 ASP 345 H 0.22 0.19 0.04 -0.55 8.40 8.30 1s4fB1 ASP 345 HA 0.14 0.16 0.76 -0.75 4.63 4.95 1s4fB1 ASP 345 HB2 0.10 -0.00 -0.21 -0.04 2.71 2.55 1s4fB1 ASP 345 HB3 0.09 -0.02 0.21 -0.04 2.70 2.94 1s4fB1 THR 346 H 0.22 0.17 -0.03 -0.55 8.28 8.09 1s4fB1 THR 346 HA 0.16 0.21 0.43 -0.75 4.39 4.44 1s4fB1 THR 346 HB 0.47 -0.14 -0.07 -0.04 4.32 4.55 1s4fB1 THR 346 HG23 0.18 0.07 -0.27 -0.04 1.22 1.16 1s4fB1 LYS 347 H 0.09 0.87 0.22 -0.55 8.42 9.05 1s4fB1 LYS 347 HA 0.09 0.02 0.68 -0.75 4.32 4.36 1s4fB1 LYS 347 HB2 0.06 -0.06 -0.06 -0.04 1.87 1.77 1s4fB1 LYS 347 HB3 0.04 0.11 0.02 -0.04 1.79 1.93 1s4fB1 LYS 347 HG2 0.03 0.07 -0.23 -0.04 1.46 1.29 1s4fB1 LYS 347 HG3 0.04 -0.11 -0.04 -0.04 1.46 1.31 1s4fB1 LYS 347 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.61 1s4fB1 LYS 347 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 1s4fB1 LYS 347 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1s4fB1 LYS 347 HE3 0.02 0.08 -0.04 -0.04 2.99 3.00 1s4fB1 ALA 348 H 0.08 0.12 0.12 -0.55 8.40 8.18 1s4fB1 ALA 348 HA 0.09 -0.05 0.32 -0.75 4.34 3.95 1s4fB1 ALA 348 HB3 0.03 0.05 0.01 -0.04 1.41 1.45 1s4fB1 TRP 349 H 0.28 0.11 -0.28 -0.55 7.97 7.54 1s4fB1 TRP 349 HA 0.02 0.19 0.19 -0.75 4.62 4.26 1s4fB1 TRP 349 HB2 0.03 0.07 -0.03 -0.04 3.23 3.26 1s4fB1 TRP 349 HB3 0.02 -0.11 0.05 -0.04 3.23 3.15 1s4fB1 TRP 349 HD1 0.01 -0.07 -0.26 -0.04 7.22 6.87 1s4fB1 TRP 349 HE1 0.01 0.01 -0.16 -0.04 10.20 10.01 1s4fB1 TRP 349 HE3 0.03 -0.03 -0.06 -0.04 7.59 7.48 1s4fB1 TRP 349 HZ2 0.00 0.01 -0.17 -0.04 7.44 7.24 1s4fB1 TRP 349 HZ3 -0.01 0.02 -0.07 -0.04 7.13 7.03 1s4fB1 TRP 349 HH2 -0.03 0.09 -0.26 -0.04 7.19 6.95 1s4fB1 ASP 350 H 0.25 0.08 -0.10 -0.55 8.40 8.08 1s4fB1 ASP 350 HA 0.06 0.03 0.42 -0.75 4.63 4.39 1s4fB1 ASP 350 HB2 0.11 -0.02 0.08 -0.04 2.71 2.84 1s4fB1 ASP 350 HB3 0.09 0.27 0.16 -0.04 2.70 3.18 1s4fB1 THR 351 H -0.01 0.27 -0.34 -0.55 8.28 7.65 1s4fB1 THR 351 HA -0.04 0.02 0.44 -0.75 4.39 4.06 1s4fB1 THR 351 HB -0.01 0.17 0.19 -0.04 4.32 4.63 1s4fB1 THR 351 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.03 1s4fB1 GLN 352 H -0.26 0.37 -0.33 -0.55 8.47 7.71 1s4fB1 GLN 352 HA -0.17 0.12 0.75 -0.75 4.36 4.30 1s4fB1 GLN 352 HB2 -0.38 -0.02 0.10 -0.04 2.15 1.82 1s4fB1 GLN 352 HB3 -0.47 0.05 0.04 -0.04 2.02 1.60 1s4fB1 GLN 352 HG2 -0.17 -0.13 -0.02 -0.04 2.40 2.04 1s4fB1 GLN 352 HG3 -0.17 0.00 0.03 -0.04 2.39 2.21 1s4fB1 GLN 352 HE21 -0.05 -0.04 -0.09 -0.04 6.97 6.75 1s4fB1 GLN 352 HE22 -0.09 -0.06 -0.04 -0.04 7.69 7.46 1s4fB1 VAL 353 H -0.37 0.14 -0.04 -0.55 8.24 7.42 1s4fB1 VAL 353 HA -0.30 -0.05 0.40 -0.75 4.13 3.42 1s4fB1 VAL 353 HB -0.10 -0.05 0.05 -0.04 2.12 1.97 1s4fB1 VAL 353 HG13 -0.02 -0.01 -0.37 -0.04 0.97 0.53 1s4fB1 VAL 353 HG23 -0.23 0.01 -0.04 -0.04 0.95 0.64 1s4fB1 THR 354 H -0.11 0.02 0.26 -0.55 8.28 7.90 1s4fB1 THR 354 HA -0.07 0.32 0.68 -0.75 4.39 4.57 1s4fB1 THR 354 HB -0.02 -0.00 0.20 -0.04 4.32 4.45 1s4fB1 THR 354 HG23 -0.04 -0.12 -0.01 -0.04 1.22 1.02 1s4fB1 SER 355 H -0.05 0.26 0.21 -0.55 8.46 8.33 1s4fB1 SER 355 HA -0.05 0.14 0.40 -0.75 4.49 4.23 1s4fB1 SER 355 HB2 -0.06 -0.09 0.19 -0.04 3.95 3.95 1s4fB1 SER 355 HB3 -0.06 0.00 0.06 -0.04 3.93 3.89 1s4fB1 LYS 356 H -0.14 0.17 -0.07 -0.55 8.42 7.82 1s4fB1 LYS 356 HA -0.27 0.07 0.42 -0.75 4.32 3.79 1s4fB1 LYS 356 HB2 -0.58 0.04 0.04 -0.04 1.87 1.32 1s4fB1 LYS 356 HB3 -1.20 0.01 0.01 -0.04 1.79 0.56 1s4fB1 LYS 356 HG2 -0.20 0.02 0.04 -0.04 1.46 1.27 1s4fB1 LYS 356 HG3 -0.15 -0.01 0.09 -0.04 1.46 1.35 1s4fB1 LYS 356 HD2 -0.02 0.06 0.03 -0.04 1.69 1.71 1s4fB1 LYS 356 HD3 -0.14 -0.02 0.02 -0.04 1.68 1.49 1s4fB1 LYS 356 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 1s4fB1 LYS 356 HE3 -0.04 0.02 0.04 -0.04 2.99 2.96 1s4fB1 ASP 357 H -0.08 0.11 -0.35 -0.55 8.40 7.54 1s4fB1 ASP 357 HA 0.20 0.02 0.35 -0.75 4.63 4.45 1s4fB1 ASP 357 HB2 -0.01 0.22 0.09 -0.04 2.71 2.96 1s4fB1 ASP 357 HB3 0.05 0.01 0.00 -0.04 2.70 2.72 1s4fB1 LEU 358 H -0.05 0.52 -0.36 -0.55 8.37 7.94 1s4fB1 LEU 358 HA 0.01 -0.01 0.37 -0.75 4.35 3.96 1s4fB1 LEU 358 HB2 -0.04 0.21 0.14 -0.04 1.64 1.91 1s4fB1 LEU 358 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.45 1s4fB1 LEU 358 HG -0.00 0.01 -0.21 -0.04 1.64 1.39 1s4fB1 LEU 358 HD13 -0.00 0.03 -0.20 -0.04 0.93 0.71 1s4fB1 LEU 358 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.74 1s4fB1 GLN 359 H -0.10 0.57 -0.01 -0.55 8.47 8.39 1s4fB1 GLN 359 HA -0.07 0.03 0.37 -0.75 4.36 3.94 1s4fB1 GLN 359 HB2 -0.15 0.07 0.16 -0.04 2.15 2.19 1s4fB1 GLN 359 HB3 -0.09 -0.07 0.04 -0.04 2.02 1.87 1s4fB1 GLN 359 HG2 -0.08 0.01 -0.01 -0.04 2.40 2.28 1s4fB1 GLN 359 HG3 -0.10 0.31 -0.08 -0.04 2.39 2.47 1s4fB1 GLN 359 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.82 1s4fB1 GLN 359 HE22 -0.06 0.04 -0.03 -0.04 7.69 7.60 1s4fB1 LEU 360 H -0.09 0.71 -0.26 -0.55 8.37 8.20 1s4fB1 LEU 360 HA -0.06 -0.03 0.40 -0.75 4.35 3.90 1s4fB1 LEU 360 HB2 0.08 0.06 0.13 -0.04 1.64 1.86 1s4fB1 LEU 360 HB3 0.02 0.19 0.13 -0.04 1.64 1.94 1s4fB1 LEU 360 HG 0.03 0.01 0.04 -0.04 1.64 1.68 1s4fB1 LEU 360 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.87 1s4fB1 LEU 360 HD23 -0.11 -0.03 -0.16 -0.04 0.89 0.55 1s4fB1 ILE 361 H -0.03 0.51 -0.13 -0.55 8.25 8.05 1s4fB1 ILE 361 HA -0.12 -0.02 0.34 -0.75 4.18 3.63 1s4fB1 ILE 361 HB 0.03 0.16 0.09 -0.04 1.89 2.13 1s4fB1 ILE 361 HG12 0.15 0.03 0.07 -0.04 1.49 1.70 1s4fB1 ILE 361 HG13 0.15 -0.06 0.04 -0.04 1.21 1.29 1s4fB1 ILE 361 HG23 0.12 -0.03 -0.08 -0.04 0.93 0.90 1s4fB1 ILE 361 HD13 0.06 0.04 0.02 -0.04 0.88 0.95 1s4fB1 GLY 362 H -0.09 0.33 -0.85 -0.55 8.43 7.27 1s4fB1 GLY 362 HA2 -0.13 -0.01 0.37 -0.51 4.01 3.73 1s4fB1 GLY 362 HA3 -0.09 0.10 0.26 -0.51 4.01 3.77 1s4fB1 GLU 363 H -0.11 0.50 0.08 -0.55 8.60 8.52 1s4fB1 GLU 363 HA -0.07 -0.00 0.36 -0.75 4.29 3.82 1s4fB1 GLU 363 HB2 -0.14 0.06 0.16 -0.04 2.09 2.13 1s4fB1 GLU 363 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 1s4fB1 GLU 363 HG2 -0.07 0.24 0.15 -0.04 2.34 2.61 1s4fB1 GLU 363 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 1s4fB1 ILE 364 H -0.30 0.59 -0.13 -0.55 8.25 7.86 1s4fB1 ILE 364 HA -0.60 -0.00 0.30 -0.75 4.18 3.11 1s4fB1 ILE 364 HB -0.47 0.06 0.05 -0.04 1.89 1.48 1s4fB1 ILE 364 HG12 -1.43 -0.04 -0.01 -0.04 1.49 -0.03 1s4fB1 ILE 364 HG13 -0.45 0.19 0.00 -0.04 1.21 0.91 1s4fB1 ILE 364 HG23 -0.77 -0.01 -0.14 -0.04 0.93 -0.03 1s4fB1 ILE 364 HD13 -0.42 -0.01 -0.11 -0.04 0.88 0.30 1s4fB1 GLN 365 H -0.37 0.54 -0.43 -0.55 8.47 7.67 1s4fB1 GLN 365 HA -0.62 -0.06 0.37 -0.75 4.36 3.29 1s4fB1 GLN 365 HB2 -0.29 0.19 0.29 -0.04 2.15 2.30 1s4fB1 GLN 365 HB3 -0.34 -0.13 -0.04 -0.04 2.02 1.47 1s4fB1 GLN 365 HG2 -1.07 -0.13 -0.01 -0.04 2.40 1.15 1s4fB1 GLN 365 HG3 -0.89 0.05 0.04 -0.04 2.39 1.54 1s4fB1 GLN 365 HE21 0.08 -0.06 -0.11 -0.04 6.97 6.84 1s4fB1 GLN 365 HE22 0.27 -0.06 -0.08 -0.04 7.69 7.78 1s4fB1 LYS 366 H -0.17 0.73 -0.05 -0.55 8.42 8.38 1s4fB1 LYS 366 HA -0.25 -0.02 0.43 -0.75 4.32 3.73 1s4fB1 LYS 366 HB2 -0.15 0.12 0.16 -0.04 1.87 1.97 1s4fB1 LYS 366 HB3 -0.51 -0.06 0.02 -0.04 1.79 1.20 1s4fB1 LYS 366 HG2 -0.35 -0.10 0.03 -0.04 1.46 1.00 1s4fB1 LYS 366 HG3 -0.16 0.09 -0.03 -0.04 1.46 1.31 1s4fB1 LYS 366 HD2 -0.05 -0.05 -0.00 -0.04 1.69 1.55 1s4fB1 LYS 366 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1s4fB1 LYS 366 HE2 -0.07 -0.01 -0.35 -0.04 2.99 2.52 1s4fB1 LYS 366 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.89 1s4fB1 TYR 367 H 0.04 0.58 -0.19 -0.55 8.29 8.16 1s4fB1 TYR 367 HA -0.14 -0.03 0.40 -0.75 4.56 4.04 1s4fB1 TYR 367 HB2 -0.03 -0.05 0.05 -0.04 3.06 3.00 1s4fB1 TYR 367 HB3 -0.06 0.23 0.17 -0.04 2.98 3.28 1s4fB1 TYR 367 HD2 -0.63 0.02 -0.13 -0.04 7.15 6.37 1s4fB1 TYR 367 HE2 -0.37 0.01 -0.13 -0.04 6.85 6.31 1s4fB1 TYR 368 H 0.33 0.41 -0.17 -0.55 8.29 8.32 1s4fB1 TYR 368 HA -0.20 0.04 0.68 -0.75 4.56 4.32 1s4fB1 TYR 368 HB2 0.21 0.07 0.05 -0.04 3.06 3.34 1s4fB1 TYR 368 HB3 -0.01 -0.07 0.08 -0.04 2.98 2.94 1s4fB1 TYR 368 HD2 -0.07 0.20 -0.00 -0.04 7.15 7.24 1s4fB1 TYR 368 HE2 0.30 -0.02 -0.00 -0.04 6.85 7.08 1s4fB1 TYR 369 H 0.25 0.30 -0.36 -0.55 8.29 7.93 1s4fB1 TYR 369 HA 0.29 0.14 1.01 -0.75 4.56 5.25 1s4fB1 TYR 369 HB2 0.03 0.15 0.03 -0.04 3.06 3.24 1s4fB1 TYR 369 HB3 0.24 -0.05 -0.15 -0.04 2.98 2.98 1s4fB1 TYR 369 HD2 -0.02 0.13 -0.12 -0.04 7.15 7.10 1s4fB1 TYR 369 HE2 -0.22 0.04 -0.20 -0.04 6.85 6.42 1s4fB1 LYS 370 H 0.30 0.76 0.18 -0.55 8.42 9.11 1s4fB1 LYS 370 HA 0.15 0.13 0.44 -0.75 4.32 4.29 1s4fB1 LYS 370 HB2 0.29 -0.08 0.08 -0.04 1.87 2.12 1s4fB1 LYS 370 HB3 0.03 -0.17 0.08 -0.04 1.79 1.69 1s4fB1 LYS 370 HG2 0.08 0.31 0.08 -0.04 1.46 1.88 1s4fB1 LYS 370 HG3 0.15 0.18 -0.35 -0.04 1.46 1.41 1s4fB1 LYS 370 HD2 0.18 -0.12 -0.08 -0.04 1.69 1.64 1s4fB1 LYS 370 HD3 0.05 -0.10 -0.00 -0.04 1.68 1.58 1s4fB1 LYS 370 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 1s4fB1 LYS 370 HE3 0.09 0.34 -0.24 -0.04 2.99 3.14 1s4fB1 LYS 371 H -0.19 0.21 0.23 -0.55 8.42 8.12 1s4fB1 LYS 371 HA -1.06 0.08 0.45 -0.75 4.32 3.04 1s4fB1 LYS 371 HB2 -0.27 0.00 0.11 -0.04 1.87 1.68 1s4fB1 LYS 371 HB3 -0.39 -0.01 0.17 -0.04 1.79 1.52 1s4fB1 LYS 371 HG2 -0.64 0.04 0.12 -0.04 1.46 0.94 1s4fB1 LYS 371 HG3 -0.52 0.04 0.19 -0.04 1.46 1.14 1s4fB1 LYS 371 HD2 -0.24 -0.01 0.07 -0.04 1.69 1.46 1s4fB1 LYS 371 HD3 -0.24 -0.02 0.06 -0.04 1.68 1.43 1s4fB1 LYS 371 HE2 -0.48 0.05 0.05 -0.04 2.99 2.58 1s4fB1 LYS 371 HE3 -0.20 -0.02 0.03 -0.04 2.99 2.77 1s4fB1 GLU 372 H -0.14 0.10 -0.59 -0.55 8.60 7.42 1s4fB1 GLU 372 HA -0.27 0.11 0.50 -0.75 4.29 3.88 1s4fB1 GLU 372 HB2 -0.55 0.00 0.17 -0.04 2.09 1.68 1s4fB1 GLU 372 HB3 -0.28 -0.01 0.07 -0.04 1.99 1.73 1s4fB1 GLU 372 HG2 -0.22 -0.01 -0.05 -0.04 2.34 2.01 1s4fB1 GLU 372 HG3 -1.35 0.04 -0.25 -0.04 2.34 0.74 1s4fB1 TRP 373 H 0.18 0.10 -0.73 -0.55 7.97 6.97 1s4fB1 TRP 373 HA 0.08 0.09 0.71 -0.75 4.62 4.74 1s4fB1 TRP 373 HB2 0.21 0.27 -0.10 -0.04 3.23 3.57 1s4fB1 TRP 373 HB3 -0.09 -0.10 0.02 -0.04 3.23 3.01 1s4fB1 TRP 373 HD1 0.17 0.16 0.03 -0.04 7.22 7.54 1s4fB1 TRP 373 HE1 0.03 -0.27 0.17 -0.04 10.20 10.08 1s4fB1 TRP 373 HE3 -0.02 -0.12 0.17 -0.04 7.59 7.58 1s4fB1 TRP 373 HZ2 -0.03 -0.05 0.09 -0.04 7.44 7.41 1s4fB1 TRP 373 HZ3 0.21 -0.01 0.04 -0.04 7.13 7.33 1s4fB1 TRP 373 HH2 0.01 -0.03 0.01 -0.04 7.19 7.14 1s4fB1 HIS 374 H 0.34 0.20 0.06 -0.55 8.41 8.47 1s4fB1 HIS 374 HA 0.15 0.08 0.34 -0.75 4.63 4.45 1s4fB1 HIS 374 HB2 0.06 0.04 0.14 -0.04 3.26 3.47 1s4fB1 HIS 374 HB3 0.07 -0.01 0.05 -0.04 3.20 3.26 1s4fB1 HIS 374 HD2 0.21 -0.01 -0.23 -0.04 6.97 6.90 1s4fB1 HIS 374 HE1 0.19 -0.02 0.01 -0.04 7.75 7.88 1s4fB1 LYS 375 H 0.20 0.16 -0.20 -0.55 8.42 8.02 1s4fB1 LYS 375 HA 0.10 0.04 0.44 -0.75 4.32 4.15 1s4fB1 LYS 375 HB2 0.09 -0.06 0.09 -0.04 1.87 1.95 1s4fB1 LYS 375 HB3 0.11 0.38 -0.06 -0.04 1.79 2.19 1s4fB1 LYS 375 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.41 1s4fB1 LYS 375 HG3 0.04 -0.09 0.01 -0.04 1.46 1.39 1s4fB1 LYS 375 HD2 0.02 -0.08 0.01 -0.04 1.69 1.60 1s4fB1 LYS 375 HD3 0.03 0.31 -0.17 -0.04 1.68 1.81 1s4fB1 LYS 375 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1s4fB1 LYS 375 HE3 0.01 -0.10 0.01 -0.04 2.99 2.88 1s4fB1 PHE 376 H 0.40 0.04 -0.22 -0.55 8.34 8.00 1s4fB1 PHE 376 HA 0.10 0.27 0.13 -0.75 4.62 4.37 1s4fB1 PHE 376 HB2 0.46 -0.04 0.06 -0.04 3.15 3.60 1s4fB1 PHE 376 HB3 0.32 0.27 0.18 -0.04 3.06 3.78 1s4fB1 PHE 376 HD2 0.12 0.07 -0.33 -0.04 7.28 7.09 1s4fB1 PHE 376 HE2 -0.16 -0.03 -0.07 -0.04 7.38 7.09 1s4fB1 PHE 376 HZ -0.20 -0.03 -0.08 -0.04 7.32 6.98 1s4fB1 ILE 377 H 0.36 0.62 -0.13 -0.55 8.25 8.55 1s4fB1 ILE 377 HA 0.17 -0.05 0.28 -0.75 4.18 3.83 1s4fB1 ILE 377 HB 0.05 0.08 0.07 -0.04 1.89 2.05 1s4fB1 ILE 377 HG12 -0.22 -0.05 -0.09 -0.04 1.49 1.09 1s4fB1 ILE 377 HG13 -0.08 -0.03 -0.05 -0.04 1.21 1.00 1s4fB1 ILE 377 HG23 -0.08 0.01 -0.22 -0.04 0.93 0.59 1s4fB1 ILE 377 HD13 -0.16 -0.01 -0.31 -0.04 0.88 0.37 1s4fB1 ASP 378 H 0.08 0.80 -0.09 -0.55 8.40 8.64 1s4fB1 ASP 378 HA -0.02 -0.05 0.34 -0.75 4.63 4.14 1s4fB1 ASP 378 HB2 0.04 0.10 0.24 -0.04 2.71 3.06 1s4fB1 ASP 378 HB3 -0.01 -0.05 0.00 -0.04 2.70 2.60 1s4fB1 THR 379 H -0.01 0.76 -0.35 -0.55 8.28 8.13 1s4fB1 THR 379 HA -0.15 -0.00 0.53 -0.75 4.39 4.01 1s4fB1 THR 379 HB -0.12 0.20 0.26 -0.04 4.32 4.62 1s4fB1 THR 379 HG23 -0.12 -0.04 -0.15 -0.04 1.22 0.87 1s4fB1 ILE 380 H -0.16 0.70 0.15 -0.55 8.25 8.39 1s4fB1 ILE 380 HA -0.17 -0.05 0.34 -0.75 4.18 3.54 1s4fB1 ILE 380 HB -0.29 0.05 0.09 -0.04 1.89 1.70 1s4fB1 ILE 380 HG12 -0.17 -0.03 0.01 -0.04 1.49 1.27 1s4fB1 ILE 380 HG13 -0.22 -0.05 0.03 -0.04 1.21 0.94 1s4fB1 ILE 380 HG23 -0.02 0.07 -0.12 -0.04 0.93 0.83 1s4fB1 ILE 380 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1s4fB1 THR 381 H -0.09 0.49 -0.60 -0.55 8.28 7.53 1s4fB1 THR 381 HA -0.07 0.02 0.53 -0.75 4.39 4.11 1s4fB1 THR 381 HB -0.06 0.12 0.01 -0.04 4.32 4.34 1s4fB1 THR 381 HG23 -0.06 -0.02 -0.20 -0.04 1.22 0.90 1s4fB1 ASP 382 H -0.13 0.48 -0.07 -0.55 8.40 8.13 1s4fB1 ASP 382 HA -0.08 0.02 0.49 -0.75 4.63 4.30 1s4fB1 ASP 382 HB2 -0.12 0.15 0.23 -0.04 2.71 2.93 1s4fB1 ASP 382 HB3 -0.26 0.03 0.21 -0.04 2.70 2.64 1s4fB1 HIS 383 H -0.19 0.51 -0.07 -0.55 8.41 8.11 1s4fB1 HIS 383 HA -0.04 0.06 0.34 -0.75 4.63 4.24 1s4fB1 HIS 383 HB2 -0.42 0.08 0.02 -0.04 3.26 2.91 1s4fB1 HIS 383 HB3 -0.37 -0.06 -0.10 -0.04 3.20 2.64 1s4fB1 HIS 383 HD2 -0.20 -0.02 -0.16 -0.04 6.97 6.55 1s4fB1 HIS 383 HE1 0.02 0.02 0.08 -0.04 7.75 7.82 1s4fB1 MET 384 H -0.08 0.28 -0.53 -0.55 8.47 7.59 1s4fB1 MET 384 HA 0.08 0.01 0.34 -0.75 4.52 4.21 1s4fB1 MET 384 HB2 -0.03 0.13 0.01 -0.04 2.15 2.21 1s4fB1 MET 384 HB3 0.02 -0.07 0.08 -0.04 2.03 2.02 1s4fB1 MET 384 HG2 -0.18 -0.13 -0.06 -0.04 2.63 2.22 1s4fB1 MET 384 HG3 -0.18 0.59 0.16 -0.04 2.56 3.08 1s4fB1 MET 384 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1s4fB1 THR 385 H -0.01 0.54 -0.49 -0.55 8.28 7.77 1s4fB1 THR 385 HA -0.01 -0.01 0.43 -0.75 4.39 4.04 1s4fB1 THR 385 HB -0.01 0.03 0.01 -0.04 4.32 4.31 1s4fB1 THR 385 HG23 -0.03 -0.05 0.08 -0.04 1.22 1.18 1s4fB1 GLU 386 H 0.05 0.36 -0.54 -0.55 8.60 7.92 1s4fB1 GLU 386 HA 0.03 0.16 0.73 -0.75 4.29 4.45 1s4fB1 GLU 386 HB2 0.02 0.02 -0.24 -0.04 2.09 1.85 1s4fB1 GLU 386 HB3 0.04 -0.02 0.09 -0.04 1.99 2.07 1s4fB1 GLU 386 HG2 0.03 -0.03 -0.25 -0.04 2.34 2.05 1s4fB1 GLU 386 HG3 0.02 0.04 -0.09 -0.04 2.34 2.27 1s4fB1 VAL 387 H 0.05 0.22 0.12 -0.55 8.24 8.09 1s4fB1 VAL 387 HA 0.11 0.35 1.01 -0.75 4.13 4.84 1s4fB1 VAL 387 HB 0.05 -0.07 0.03 -0.04 2.12 2.09 1s4fB1 VAL 387 HG13 -0.11 -0.04 -0.40 -0.04 0.97 0.38 1s4fB1 VAL 387 HG23 0.29 0.01 -0.15 -0.04 0.95 1.06 1s4fB1 PRO 388 HA -0.09 0.17 0.71 -0.51 4.44 4.72 1s4fB1 PRO 388 HB2 -0.07 -0.06 0.14 -0.04 2.28 2.25 1s4fB1 PRO 388 HB3 -0.06 0.00 0.09 -0.04 2.02 2.01 1s4fB1 PRO 388 HG2 0.01 0.11 0.21 -0.04 2.03 2.31 1s4fB1 PRO 388 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1s4fB1 PRO 388 HD2 -0.04 0.01 0.37 -0.04 3.68 3.97 1s4fB1 PRO 388 HD3 0.08 0.28 0.37 -0.04 3.65 4.33 1s4fB1 VAL 389 H -0.37 0.84 0.48 -0.55 8.24 8.65 1s4fB1 VAL 389 HA -0.25 0.30 1.08 -0.75 4.13 4.51 1s4fB1 VAL 389 HB -1.64 -0.06 0.07 -0.04 2.12 0.45 1s4fB1 VAL 389 HG13 -0.33 -0.02 -0.27 -0.04 0.97 0.31 1s4fB1 VAL 389 HG23 -0.21 0.03 -0.20 -0.04 0.95 0.53 1s4fB1 ILE 390 H -0.19 0.57 0.40 -0.55 8.25 8.47 1s4fB1 ILE 390 HA -0.30 0.27 1.01 -0.75 4.18 4.40 1s4fB1 ILE 390 HB -0.28 -0.16 0.18 -0.04 1.89 1.58 1s4fB1 ILE 390 HG12 -0.37 0.08 -0.10 -0.04 1.49 1.07 1s4fB1 ILE 390 HG13 -0.27 0.00 -0.24 -0.04 1.21 0.66 1s4fB1 ILE 390 HG23 -1.15 0.08 -0.11 -0.04 0.93 -0.29 1s4fB1 ILE 390 HD13 -0.50 -0.03 -0.05 -0.04 0.88 0.26 1s4fB1 THR 391 H -0.11 0.88 0.21 -0.55 8.28 8.72 1s4fB1 THR 391 HA 0.19 0.20 0.66 -0.75 4.39 4.68 1s4fB1 THR 391 HB 0.44 -0.03 0.17 -0.04 4.32 4.85 1s4fB1 THR 391 HG23 0.08 0.06 -0.03 -0.04 1.22 1.30 1s4fB1 ALA 392 H 0.34 0.35 0.33 -0.55 8.40 8.88 1s4fB1 ALA 392 HA 0.38 0.10 0.41 -0.75 4.34 4.48 1s4fB1 ALA 392 HB3 0.12 0.01 0.16 -0.04 1.41 1.65 1s4fB1 ASP 393 H 0.29 0.03 -0.12 -0.55 8.40 8.05 1s4fB1 ASP 393 HA 0.15 0.15 0.47 -0.75 4.63 4.65 1s4fB1 ASP 393 HB2 0.13 0.05 0.10 -0.04 2.71 2.95 1s4fB1 ASP 393 HB3 0.14 -0.02 0.11 -0.04 2.70 2.89 1s4fB1 GLY 394 H 0.07 0.28 -0.67 -0.55 8.43 7.56 1s4fB1 GLY 394 HA2 -0.20 0.07 0.22 -0.51 4.01 3.59 1s4fB1 GLY 394 HA3 0.03 0.20 0.81 -0.51 4.01 4.54 1s4fB1 GLU 395 H 0.06 -0.03 -0.20 -0.55 8.60 7.89 1s4fB1 GLU 395 HA -0.03 0.08 0.40 -0.75 4.29 3.98 1s4fB1 GLU 395 HB2 -0.04 -0.13 0.06 -0.04 2.09 1.95 1s4fB1 GLU 395 HB3 -0.07 0.09 -0.08 -0.04 1.99 1.88 1s4fB1 GLU 395 HG2 0.12 -0.03 -0.04 -0.04 2.34 2.35 1s4fB1 GLU 395 HG3 -0.11 0.00 -0.02 -0.04 2.34 2.17 1s4fB1 VAL 396 H -0.06 0.16 0.22 -0.55 8.24 8.01 1s4fB1 VAL 396 HA -0.18 0.32 1.26 -0.75 4.13 4.78 1s4fB1 VAL 396 HB -0.09 -0.06 0.18 -0.04 2.12 2.10 1s4fB1 VAL 396 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.65 1s4fB1 VAL 396 HG23 -0.21 0.05 -0.04 -0.04 0.95 0.70 1s4fB1 TYR 397 H -0.37 0.56 0.34 -0.55 8.29 8.27 1s4fB1 TYR 397 HA -0.07 0.23 0.96 -0.75 4.56 4.92 1s4fB1 TYR 397 HB2 -0.07 0.02 0.03 -0.04 3.06 3.00 1s4fB1 TYR 397 HB3 -0.10 0.01 -0.13 -0.04 2.98 2.72 1s4fB1 TYR 397 HD2 -0.10 -0.00 -0.27 -0.04 7.15 6.74 1s4fB1 TYR 397 HE2 -0.08 -0.01 -0.14 -0.04 6.85 6.58 1s4fB1 ILE 398 H 0.11 0.20 0.07 -0.55 8.25 8.08 1s4fB1 ILE 398 HA -0.01 0.20 0.86 -0.75 4.18 4.47 1s4fB1 ILE 398 HB 0.02 -0.04 0.13 -0.04 1.89 1.97 1s4fB1 ILE 398 HG12 -0.00 -0.00 -0.05 -0.04 1.49 1.39 1s4fB1 ILE 398 HG13 -0.01 0.07 -0.09 -0.04 1.21 1.14 1s4fB1 ILE 398 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 1s4fB1 ILE 398 HD13 -0.03 0.03 -0.39 -0.04 0.88 0.44 1s4fB1 ARG 399 H 0.05 0.45 0.08 -0.55 8.46 8.50 1s4fB1 ARG 399 HA 0.11 0.08 0.46 -0.75 4.34 4.23 1s4fB1 ARG 399 HB2 0.22 -0.05 0.01 -0.04 1.90 2.03 1s4fB1 ARG 399 HB3 0.07 -0.06 0.10 -0.04 1.80 1.86 1s4fB1 ARG 399 HG2 0.06 0.06 -0.46 -0.04 1.67 1.28 1s4fB1 ARG 399 HG3 0.09 0.10 -0.10 -0.04 1.67 1.72 1s4fB1 ARG 399 HD2 0.07 0.07 -0.23 -0.04 3.22 3.10 1s4fB1 ARG 399 HD3 0.16 -0.07 -0.15 -0.04 3.22 3.12 1s4fB1 ASN 400 H 0.03 0.22 0.14 -0.55 8.53 8.37 1s4fB1 ASN 400 HA 0.01 0.11 0.72 -0.75 4.76 4.84 1s4fB1 ASN 400 HB2 -0.01 0.08 0.32 -0.04 2.88 3.23 1s4fB1 ASN 400 HB3 -0.01 -0.03 0.24 -0.04 2.79 2.95 1s4fB1 ASN 400 HD21 -0.00 -0.05 0.08 -0.04 7.03 7.02 1s4fB1 ASN 400 HD22 -0.01 0.12 0.16 -0.04 7.74 7.97 1s4fB1 GLY 401 H 0.02 0.17 -0.14 -0.55 8.43 7.94 1s4fB1 GLY 401 HA2 0.02 0.08 0.32 -0.51 4.01 3.92 1s4fB1 GLY 401 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.76 1s4fB1 GLN 402 H 0.02 0.25 0.11 -0.55 8.47 8.30 1s4fB1 GLN 402 HA -0.04 0.52 0.52 -0.75 4.36 4.61 1s4fB1 GLN 402 HB2 0.02 -0.22 -0.23 -0.04 2.15 1.69 1s4fB1 GLN 402 HB3 -0.01 0.15 0.18 -0.04 2.02 2.30 1s4fB1 GLN 402 HG2 -0.04 0.23 0.00 -0.04 2.40 2.55 1s4fB1 GLN 402 HG3 -0.01 -0.02 -0.69 -0.04 2.39 1.63 1s4fB1 GLN 402 HE21 -0.03 0.21 0.16 -0.04 6.97 7.28 1s4fB1 GLN 402 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.64 1s4fB1 ARG 403 H 0.01 0.65 0.25 -0.55 8.46 8.82 1s4fB1 ARG 403 HA 0.07 0.17 0.89 -0.75 4.34 4.71 1s4fB1 ARG 403 HB2 0.12 0.06 -0.01 -0.04 1.90 2.03 1s4fB1 ARG 403 HB3 0.12 -0.11 0.22 -0.04 1.80 1.99 1s4fB1 ARG 403 HG2 0.19 -0.02 -0.13 -0.04 1.67 1.67 1s4fB1 ARG 403 HG3 0.11 -0.09 -0.55 -0.04 1.67 1.10 1s4fB1 ARG 403 HD2 0.09 -0.02 -0.19 -0.04 3.22 3.05 1s4fB1 ARG 403 HD3 0.09 0.02 -0.02 -0.04 3.22 3.26 1s4fB1 GLY 404 H 0.08 0.21 0.08 -0.55 8.43 8.25 1s4fB1 GLY 404 HA2 0.08 0.10 0.71 -0.51 4.01 4.39 1s4fB1 GLY 404 HA3 0.08 0.06 0.35 -0.51 4.01 3.99 1s4fB1 SER 405 H 0.09 0.26 0.18 -0.55 8.46 8.43 1s4fB1 SER 405 HA 0.07 0.02 0.23 -0.75 4.49 4.05 1s4fB1 SER 405 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 1s4fB1 SER 405 HB3 0.08 0.06 0.19 -0.04 3.93 4.22 1s4fB1 GLY 406 H 0.11 0.35 -0.58 -0.55 8.43 7.76 1s4fB1 GLY 406 HA2 0.05 0.09 0.57 -0.51 4.01 4.21 1s4fB1 GLY 406 HA3 0.16 -0.11 0.16 -0.51 4.01 3.71 1s4fB1 GLN 407 H 0.08 0.96 0.14 -0.55 8.47 9.10 1s4fB1 GLN 407 HA 0.08 0.05 0.46 -0.75 4.36 4.20 1s4fB1 GLN 407 HB2 0.07 -0.01 0.09 -0.04 2.15 2.25 1s4fB1 GLN 407 HB3 0.06 -0.10 0.05 -0.04 2.02 1.99 1s4fB1 GLN 407 HG2 0.13 0.00 0.06 -0.04 2.40 2.55 1s4fB1 GLN 407 HG3 0.09 0.06 0.18 -0.04 2.39 2.68 1s4fB1 GLN 407 HE21 0.09 0.17 0.06 -0.04 6.97 7.24 1s4fB1 GLN 407 HE22 0.17 0.00 -0.01 -0.04 7.69 7.81 1s4fB1 PRO 408 HA -0.01 0.14 0.43 -0.51 4.44 4.49 1s4fB1 PRO 408 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1s4fB1 PRO 408 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1s4fB1 PRO 408 HG2 0.03 0.03 0.11 -0.04 2.03 2.17 1s4fB1 PRO 408 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 1s4fB1 PRO 408 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 1s4fB1 PRO 408 HD3 0.07 0.16 0.24 -0.04 3.65 4.07 1s4fB1 ASP 409 H 0.03 0.09 -0.27 -0.55 8.40 7.70 1s4fB1 ASP 409 HA -0.03 0.15 0.47 -0.75 4.63 4.46 1s4fB1 ASP 409 HB2 0.10 0.03 -0.02 -0.04 2.71 2.77 1s4fB1 ASP 409 HB3 0.08 0.03 -0.06 -0.04 2.70 2.71 1s4fB1 THR 410 H 0.02 0.39 -0.52 -0.55 8.28 7.62 1s4fB1 THR 410 HA 0.06 -0.04 0.15 -0.75 4.39 3.80 1s4fB1 THR 410 HB -0.01 0.09 0.03 -0.04 4.32 4.39 1s4fB1 THR 410 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 1s4fB1 SER 411 H -0.06 0.24 -0.13 -0.55 8.46 7.96 1s4fB1 SER 411 HA -0.06 -0.05 0.38 -0.75 4.49 4.01 1s4fB1 SER 411 HB2 -0.07 0.02 0.11 -0.04 3.95 3.97 1s4fB1 SER 411 HB3 -0.11 0.11 0.14 -0.04 3.93 4.03 1s4fB1 ALA 412 H -0.28 0.25 -0.04 -0.55 8.40 7.78 1s4fB1 ALA 412 HA -0.53 -0.02 0.39 -0.75 4.34 3.43 1s4fB1 ALA 412 HB3 -1.23 0.04 0.02 -0.04 1.41 0.21 1s4fB1 GLY 413 H -0.07 0.62 -0.04 -0.55 8.43 8.39 1s4fB1 GLY 413 HA2 0.25 -0.04 0.27 -0.51 4.01 3.98 1s4fB1 GLY 413 HA3 0.13 0.00 0.14 -0.51 4.01 3.78 1s4fB1 ASN 414 H 0.02 0.73 -0.35 -0.55 8.53 8.38 1s4fB1 ASN 414 HA 0.24 0.01 0.44 -0.75 4.76 4.69 1s4fB1 ASN 414 HB2 -0.09 0.10 0.09 -0.04 2.88 2.94 1s4fB1 ASN 414 HB3 -0.41 -0.09 -0.23 -0.04 2.79 2.01 1s4fB1 ASN 414 HD21 0.23 -0.09 -0.11 -0.04 7.03 7.02 1s4fB1 ASN 414 HD22 0.04 -0.03 -0.14 -0.04 7.74 7.56 1s4fB1 SER 415 H -0.09 0.63 0.17 -0.55 8.46 8.62 1s4fB1 SER 415 HA -0.13 0.22 0.42 -0.75 4.49 4.25 1s4fB1 SER 415 HB2 0.01 0.06 0.17 -0.04 3.95 4.15 1s4fB1 SER 415 HB3 0.13 -0.02 0.01 -0.04 3.93 4.01 1s4fB1 MET 416 H -0.05 0.62 -0.22 -0.55 8.47 8.27 1s4fB1 MET 416 HA 0.04 -0.01 0.37 -0.75 4.52 4.17 1s4fB1 MET 416 HB2 0.13 -0.03 0.02 -0.04 2.15 2.23 1s4fB1 MET 416 HB3 0.17 0.14 0.07 -0.04 2.03 2.36 1s4fB1 MET 416 HG2 0.27 -0.01 -0.08 -0.04 2.63 2.76 1s4fB1 MET 416 HG3 0.11 -0.01 -0.26 -0.04 2.56 2.36 1s4fB1 MET 416 HE3 0.33 0.01 -0.05 -0.04 2.10 2.35 1s4fB1 LEU 417 H 0.13 0.47 0.01 -0.55 8.37 8.42 1s4fB1 LEU 417 HA 0.10 -0.09 0.30 -0.75 4.35 3.91 1s4fB1 LEU 417 HB2 0.18 0.03 0.13 -0.04 1.64 1.94 1s4fB1 LEU 417 HB3 0.38 0.11 0.12 -0.04 1.64 2.21 1s4fB1 LEU 417 HG 0.37 -0.00 -0.16 -0.04 1.64 1.81 1s4fB1 LEU 417 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 1s4fB1 LEU 417 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.94 1s4fB1 ASN 418 H -0.03 0.76 -0.61 -0.55 8.53 8.10 1s4fB1 ASN 418 HA 0.06 -0.04 0.43 -0.75 4.76 4.46 1s4fB1 ASN 418 HB2 -0.83 -0.04 -0.06 -0.04 2.88 1.92 1s4fB1 ASN 418 HB3 -0.25 0.15 0.12 -0.04 2.79 2.77 1s4fB1 ASN 418 HD21 0.01 -0.01 -0.51 -0.04 7.03 6.49 1s4fB1 ASN 418 HD22 -0.22 0.28 -0.23 -0.04 7.74 7.52 1s4fB1 VAL 419 H -0.06 0.79 0.17 -0.55 8.24 8.58 1s4fB1 VAL 419 HA -0.17 -0.06 0.28 -0.75 4.13 3.43 1s4fB1 VAL 419 HB -0.10 -0.10 -0.02 -0.04 2.12 1.86 1s4fB1 VAL 419 HG13 -0.01 0.19 0.00 -0.04 0.97 1.11 1s4fB1 VAL 419 HG23 -0.03 0.04 -0.07 -0.04 0.95 0.86 1s4fB1 LEU 420 H -0.03 0.66 -0.19 -0.55 8.37 8.27 1s4fB1 LEU 420 HA -0.10 0.00 0.34 -0.75 4.35 3.83 1s4fB1 LEU 420 HB2 -0.01 0.07 0.00 -0.04 1.64 1.66 1s4fB1 LEU 420 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.43 1s4fB1 LEU 420 HG 0.03 0.12 -0.10 -0.04 1.64 1.66 1s4fB1 LEU 420 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1s4fB1 LEU 420 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 1s4fB1 THR 421 H 0.00 0.61 -0.18 -0.55 8.28 8.16 1s4fB1 THR 421 HA -0.02 -0.05 0.34 -0.75 4.39 3.92 1s4fB1 THR 421 HB 0.12 0.13 0.14 -0.04 4.32 4.66 1s4fB1 THR 421 HG23 0.08 -0.03 -0.16 -0.04 1.22 1.07 1s4fB1 MET 422 H -0.13 0.79 -0.12 -0.55 8.47 8.47 1s4fB1 MET 422 HA -0.02 -0.02 0.34 -0.75 4.52 4.07 1s4fB1 MET 422 HB2 -0.42 0.11 0.06 -0.04 2.15 1.87 1s4fB1 MET 422 HB3 -0.43 -0.07 -0.14 -0.04 2.03 1.35 1s4fB1 MET 422 HG2 -0.60 0.15 -0.07 -0.04 2.63 2.06 1s4fB1 MET 422 HG3 -2.82 -0.05 -0.16 -0.04 2.56 -0.52 1s4fB1 MET 422 HE3 0.03 -0.00 -0.10 -0.04 2.10 2.00 1s4fB1 MET 423 H -0.25 0.84 -0.09 -0.55 8.47 8.43 1s4fB1 MET 423 HA -0.47 -0.06 0.32 -0.75 4.52 3.56 1s4fB1 MET 423 HB2 -0.30 0.12 0.13 -0.04 2.15 2.06 1s4fB1 MET 423 HB3 -0.50 -0.08 -0.02 -0.04 2.03 1.39 1s4fB1 MET 423 HG2 -2.00 -0.09 -0.04 -0.04 2.63 0.45 1s4fB1 MET 423 HG3 -0.58 0.14 0.04 -0.04 2.56 2.11 1s4fB1 MET 423 HE3 -0.39 -0.01 -0.04 -0.04 2.10 1.62 1s4fB1 TYR 424 H 0.00 0.73 -0.16 -0.55 8.29 8.32 1s4fB1 TYR 424 HA -0.06 -0.08 0.30 -0.75 4.56 3.97 1s4fB1 TYR 424 HB2 -0.18 -0.02 0.03 -0.04 3.06 2.85 1s4fB1 TYR 424 HB3 -0.07 0.19 0.15 -0.04 2.98 3.22 1s4fB1 TYR 424 HD2 -0.05 0.05 -0.16 -0.04 7.15 6.94 1s4fB1 TYR 424 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.75 1s4fB1 ALA 425 H 0.21 0.83 -0.16 -0.55 8.40 8.73 1s4fB1 ALA 425 HA 0.03 -0.05 0.28 -0.75 4.34 3.85 1s4fB1 ALA 425 HB3 0.31 0.00 0.01 -0.04 1.41 1.69 1s4fB1 PHE 426 H 0.08 0.75 -0.15 -0.55 8.34 8.47 1s4fB1 PHE 426 HA -0.28 -0.04 0.33 -0.75 4.62 3.87 1s4fB1 PHE 426 HB2 -0.56 0.04 0.01 -0.04 3.15 2.60 1s4fB1 PHE 426 HB3 0.02 0.10 0.16 -0.04 3.06 3.30 1s4fB1 PHE 426 HD2 -0.39 0.02 -0.17 -0.04 7.28 6.69 1s4fB1 PHE 426 HE2 -0.07 -0.03 -0.19 -0.04 7.38 7.05 1s4fB1 PHE 426 HZ -0.10 -0.04 -0.15 -0.04 7.32 6.99 1s4fB1 CYS 427 H 0.29 0.68 -0.02 -0.55 8.50 8.90 1s4fB1 CYS 427 HA 0.13 -0.16 0.37 -0.75 4.58 4.16 1s4fB1 CYS 427 HB2 0.26 0.08 0.07 -0.04 2.97 3.34 1s4fB1 CYS 427 HB3 0.16 0.17 -0.06 -0.04 2.97 3.21 1s4fB1 GLU 428 H -0.10 0.68 -0.18 -0.55 8.60 8.44 1s4fB1 GLU 428 HA -0.09 -0.02 0.32 -0.75 4.29 3.75 1s4fB1 GLU 428 HB2 -0.24 0.13 0.02 -0.04 2.09 1.96 1s4fB1 GLU 428 HB3 -0.14 -0.09 0.04 -0.04 1.99 1.77 1s4fB1 GLU 428 HG2 -0.65 0.17 0.04 -0.04 2.34 1.86 1s4fB1 GLU 428 HG3 -1.07 -0.08 -0.07 -0.04 2.34 1.08 1s4fB1 SER 429 H -0.06 0.42 -0.75 -0.55 8.46 7.52 1s4fB1 SER 429 HA -0.02 0.09 0.73 -0.75 4.49 4.54 1s4fB1 SER 429 HB2 -0.03 0.12 0.12 -0.04 3.95 4.12 1s4fB1 SER 429 HB3 0.04 -0.06 -0.14 -0.04 3.93 3.72 1s4fB1 THR 430 H -0.20 0.36 0.12 -0.55 8.28 8.01 1s4fB1 THR 430 HA -0.14 0.14 0.77 -0.75 4.39 4.41 1s4fB1 THR 430 HB -0.20 -0.06 -0.00 -0.04 4.32 4.02 1s4fB1 THR 430 HG23 -0.78 0.02 -0.04 -0.04 1.22 0.38 1s4fB1 GLY 431 H -0.07 0.55 0.21 -0.55 8.43 8.57 1s4fB1 GLY 431 HA2 -0.04 0.03 0.25 -0.51 4.01 3.73 1s4fB1 GLY 431 HA3 -0.04 0.14 0.80 -0.51 4.01 4.41 1s4fB1 VAL 432 H -0.02 -0.03 -0.02 -0.55 8.24 7.62 1s4fB1 VAL 432 HA 0.03 0.07 0.31 -0.75 4.13 3.79 1s4fB1 VAL 432 HB 0.25 -0.08 -0.01 -0.04 2.12 2.25 1s4fB1 VAL 432 HG13 0.15 0.07 -0.28 -0.04 0.97 0.87 1s4fB1 VAL 432 HG23 0.15 -0.01 -0.04 -0.04 0.95 1.02 1s4fB1 PRO 433 HA -0.14 0.12 0.54 -0.51 4.44 4.45 1s4fB1 PRO 433 HB2 0.01 -0.12 0.04 -0.04 2.28 2.18 1s4fB1 PRO 433 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1s4fB1 PRO 433 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1s4fB1 PRO 433 HG3 -0.04 0.15 0.05 -0.04 2.03 2.15 1s4fB1 PRO 433 HD2 0.03 0.05 0.18 -0.04 3.68 3.89 1s4fB1 PRO 433 HD3 0.00 0.23 0.18 -0.04 3.65 4.02 1s4fB1 TYR 434 H -0.27 0.17 0.13 -0.55 8.29 7.77 1s4fB1 TYR 434 HA 0.10 0.12 0.29 -0.75 4.56 4.32 1s4fB1 TYR 434 HB2 0.05 -0.03 0.07 -0.04 3.06 3.10 1s4fB1 TYR 434 HB3 0.05 0.06 0.02 -0.04 2.98 3.06 1s4fB1 TYR 434 HD2 0.07 0.01 -0.06 -0.04 7.15 7.12 1s4fB1 TYR 434 HE2 0.04 0.01 -0.00 -0.04 6.85 6.85 1s4fB1 LYS 435 H 0.12 0.06 -0.14 -0.55 8.42 7.90 1s4fB1 LYS 435 HA 0.09 0.20 0.50 -0.75 4.32 4.36 1s4fB1 LYS 435 HB2 0.04 0.04 -0.03 -0.04 1.87 1.88 1s4fB1 LYS 435 HB3 0.05 0.08 0.11 -0.04 1.79 1.99 1s4fB1 LYS 435 HG2 0.04 -0.10 -0.00 -0.04 1.46 1.36 1s4fB1 LYS 435 HG3 0.02 0.04 -0.00 -0.04 1.46 1.49 1s4fB1 LYS 435 HD2 0.06 0.10 0.01 -0.04 1.69 1.82 1s4fB1 LYS 435 HD3 0.13 -0.14 0.04 -0.04 1.68 1.66 1s4fB1 LYS 435 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.89 1s4fB1 LYS 435 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 1s4fB1 SER 436 H 0.10 0.27 -0.61 -0.55 8.46 7.68 1s4fB1 SER 436 HA 0.04 0.19 0.68 -0.75 4.49 4.64 1s4fB1 SER 436 HB2 0.06 0.11 0.06 -0.04 3.95 4.13 1s4fB1 SER 436 HB3 0.03 -0.02 0.12 -0.04 3.93 4.00 1s4fB1 PHE 437 H 0.23 0.41 -0.34 -0.55 8.34 8.09 1s4fB1 PHE 437 HA 0.02 0.00 0.32 -0.75 4.62 4.21 1s4fB1 PHE 437 HB2 0.04 0.06 0.10 -0.04 3.15 3.31 1s4fB1 PHE 437 HB3 -0.01 0.03 0.12 -0.04 3.06 3.16 1s4fB1 PHE 437 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.05 1s4fB1 PHE 437 HE2 -0.52 -0.05 -0.17 -0.04 7.38 6.60 1s4fB1 PHE 437 HZ -0.37 -0.02 -0.26 -0.04 7.32 6.62 1s4fB1 ASN 438 H 0.17 0.22 -0.08 -0.55 8.53 8.29 1s4fB1 ASN 438 HA -0.10 0.34 0.50 -0.75 4.76 4.75 1s4fB1 ASN 438 HB2 0.13 -0.00 0.13 -0.04 2.88 3.10 1s4fB1 ASN 438 HB3 0.03 0.04 0.03 -0.04 2.79 2.84 1s4fB1 ASN 438 HD21 0.03 -0.05 0.09 -0.04 7.03 7.06 1s4fB1 ASN 438 HD22 0.11 -0.01 0.07 -0.04 7.74 7.87 1s4fB1 ARG 439 H -0.08 0.26 -1.09 -0.55 8.46 7.00 1s4fB1 ARG 439 HA -0.06 0.13 0.70 -0.75 4.34 4.35 1s4fB1 ARG 439 HB2 -0.02 0.40 0.13 -0.04 1.90 2.37 1s4fB1 ARG 439 HB3 -0.03 -0.07 0.04 -0.04 1.80 1.69 1s4fB1 ARG 439 HG2 -0.01 -0.03 -0.14 -0.04 1.67 1.45 1s4fB1 ARG 439 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.59 1s4fB1 ARG 439 HD2 -0.04 0.07 0.00 -0.04 3.22 3.21 1s4fB1 ARG 439 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1s4fB1 VAL 440 H -0.18 0.43 0.17 -0.55 8.24 8.11 1s4fB1 VAL 440 HA -0.01 0.18 0.98 -0.75 4.13 4.52 1s4fB1 VAL 440 HB 0.08 -0.15 0.15 -0.04 2.12 2.16 1s4fB1 VAL 440 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1s4fB1 VAL 440 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 1s4fB1 ALA 441 H -0.35 0.40 0.18 -0.55 8.40 8.08 1s4fB1 ALA 441 HA -0.00 0.19 0.80 -0.75 4.34 4.57 1s4fB1 ALA 441 HB3 -0.86 -0.02 -0.11 -0.04 1.41 0.37 1s4fB1 ARG 442 H -0.09 0.53 0.32 -0.55 8.46 8.67 1s4fB1 ARG 442 HA -0.06 0.16 0.91 -0.75 4.34 4.59 1s4fB1 ARG 442 HB2 0.09 -0.06 0.12 -0.04 1.90 2.00 1s4fB1 ARG 442 HB3 -0.08 0.04 -0.02 -0.04 1.80 1.70 1s4fB1 ARG 442 HG2 0.11 0.02 -0.24 -0.04 1.67 1.52 1s4fB1 ARG 442 HG3 0.13 -0.04 -0.04 -0.04 1.67 1.68 1s4fB1 ARG 442 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.17 1s4fB1 ARG 442 HD3 -0.03 0.06 0.12 -0.04 3.22 3.33 1s4fB1 ILE 443 H -0.09 0.17 0.15 -0.55 8.25 7.93 1s4fB1 ILE 443 HA -0.19 0.24 1.15 -0.75 4.18 4.63 1s4fB1 ILE 443 HB 0.16 -0.02 -0.11 -0.04 1.89 1.88 1s4fB1 ILE 443 HG12 0.04 0.00 -0.19 -0.04 1.49 1.30 1s4fB1 ILE 443 HG13 0.23 0.13 0.03 -0.04 1.21 1.56 1s4fB1 ILE 443 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.67 1s4fB1 ILE 443 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1s4fB1 HIS 444 H -0.32 0.56 0.33 -0.55 8.41 8.43 1s4fB1 HIS 444 HA -0.23 0.15 0.78 -0.75 4.63 4.58 1s4fB1 HIS 444 HB2 -1.65 -0.06 0.03 -0.04 3.26 1.55 1s4fB1 HIS 444 HB3 -0.99 -0.01 -0.04 -0.04 3.20 2.12 1s4fB1 HIS 444 HD2 -0.57 -0.03 -0.29 -0.04 6.97 6.04 1s4fB1 HIS 444 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1s4fB1 VAL 445 H 0.08 0.75 0.12 -0.55 8.24 8.63 1s4fB1 VAL 445 HA 0.26 0.16 1.14 -0.75 4.13 4.94 1s4fB1 VAL 445 HB 0.08 -0.01 -0.30 -0.04 2.12 1.84 1s4fB1 VAL 445 HG13 0.05 -0.04 -0.12 -0.04 0.97 0.82 1s4fB1 VAL 445 HG23 0.11 0.04 -0.15 -0.04 0.95 0.91 1s4fB1 CYS 446 H 0.18 1.10 0.22 -0.55 8.50 9.46 1s4fB1 CYS 446 HA -0.19 0.10 0.76 -0.75 4.58 4.49 1s4fB1 CYS 446 HB2 -0.58 -0.05 0.01 -0.04 2.97 2.32 1s4fB1 CYS 446 HB3 -0.28 -0.12 0.27 -0.04 2.97 2.80 1s4fB1 GLY 447 H -0.11 0.20 -0.13 -0.55 8.43 7.84 1s4fB1 GLY 447 HA2 -0.15 0.07 0.37 -0.51 4.01 3.78 1s4fB1 GLY 447 HA3 -0.18 0.07 0.71 -0.51 4.01 4.11 1s4fB1 ASP 448 H -0.26 0.15 0.17 -0.55 8.40 7.91 1s4fB1 ASP 448 HA -0.95 0.21 0.54 -0.75 4.63 3.68 1s4fB1 ASP 448 HB2 -0.56 0.02 0.04 -0.04 2.71 2.16 1s4fB1 ASP 448 HB3 -0.82 -0.04 -0.00 -0.04 2.70 1.79 1s4fB1 ASP 449 H -0.12 0.22 -0.21 -0.55 8.40 7.74 1s4fB1 ASP 449 HA 0.11 0.23 0.77 -0.75 4.63 4.99 1s4fB1 ASP 449 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1s4fB1 ASP 449 HB3 -0.08 0.14 0.19 -0.04 2.70 2.91 1s4fB1 GLY 450 H 0.21 0.39 0.35 -0.55 8.43 8.84 1s4fB1 GLY 450 HA2 0.48 -0.04 0.38 -0.51 4.01 4.31 1s4fB1 GLY 450 HA3 0.28 0.23 0.67 -0.51 4.01 4.67 1s4fB1 PHE 451 H -0.68 0.53 0.40 -0.55 8.34 8.05 1s4fB1 PHE 451 HA -1.17 0.15 0.84 -0.75 4.62 3.69 1s4fB1 PHE 451 HB2 -0.20 0.03 -0.04 -0.04 3.15 2.89 1s4fB1 PHE 451 HB3 -0.23 0.01 -0.10 -0.04 3.06 2.70 1s4fB1 PHE 451 HD2 -0.13 -0.03 -0.23 -0.04 7.28 6.85 1s4fB1 PHE 451 HE2 -0.68 -0.01 -0.19 -0.04 7.38 6.46 1s4fB1 PHE 451 HZ -0.39 -0.02 -0.17 -0.04 7.32 6.70 1s4fB1 LEU 452 H 0.08 0.50 0.36 -0.55 8.37 8.75 1s4fB1 LEU 452 HA -0.18 0.28 1.03 -0.75 4.35 4.72 1s4fB1 LEU 452 HB2 0.11 0.01 -0.05 -0.04 1.64 1.67 1s4fB1 LEU 452 HB3 0.25 -0.04 -0.20 -0.04 1.64 1.61 1s4fB1 LEU 452 HG -0.21 0.06 -0.24 -0.04 1.64 1.21 1s4fB1 LEU 452 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1s4fB1 LEU 452 HD23 0.24 -0.01 -0.27 -0.04 0.89 0.80 1s4fB1 ILE 453 H -0.07 0.76 0.41 -0.55 8.25 8.80 1s4fB1 ILE 453 HA -0.06 0.30 1.16 -0.75 4.18 4.82 1s4fB1 ILE 453 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1s4fB1 ILE 453 HG12 0.45 0.00 -0.11 -0.04 1.49 1.79 1s4fB1 ILE 453 HG13 0.47 -0.06 -0.24 -0.04 1.21 1.34 1s4fB1 ILE 453 HG23 -0.67 0.00 -0.17 -0.04 0.93 0.05 1s4fB1 ILE 453 HD13 0.58 -0.01 -0.12 -0.04 0.88 1.30 1s4fB1 THR 454 H -0.53 0.54 0.39 -0.55 8.28 8.14 1s4fB1 THR 454 HA -0.67 0.22 0.61 -0.75 4.39 3.80 1s4fB1 THR 454 HB -0.17 0.05 -0.35 -0.04 4.32 3.82 1s4fB1 THR 454 HG23 0.12 0.04 -0.30 -0.04 1.22 1.04 1s4fB1 GLU 455 H 0.05 0.25 0.21 -0.55 8.60 8.57 1s4fB1 GLU 455 HA -0.08 0.12 0.44 -0.75 4.29 4.01 1s4fB1 GLU 455 HB2 0.06 -0.05 0.20 -0.04 2.09 2.26 1s4fB1 GLU 455 HB3 0.03 -0.06 0.13 -0.04 1.99 2.05 1s4fB1 GLU 455 HG2 0.30 0.13 0.13 -0.04 2.34 2.87 1s4fB1 GLU 455 HG3 0.10 0.07 0.11 -0.04 2.34 2.57 1s4fB1 LYS 456 H -0.07 0.61 0.27 -0.55 8.42 8.67 1s4fB1 LYS 456 HA -0.06 0.02 0.30 -0.75 4.32 3.82 1s4fB1 LYS 456 HB2 -0.02 0.30 0.17 -0.04 1.87 2.29 1s4fB1 LYS 456 HB3 0.01 -0.10 0.14 -0.04 1.79 1.80 1s4fB1 LYS 456 HG2 0.06 -0.03 -0.15 -0.04 1.46 1.30 1s4fB1 LYS 456 HG3 0.08 -0.02 0.05 -0.04 1.46 1.52 1s4fB1 LYS 456 HD2 0.13 0.07 0.03 -0.04 1.69 1.88 1s4fB1 LYS 456 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.68 1s4fB1 LYS 456 HE2 0.12 -0.02 -0.02 -0.04 2.99 3.03 1s4fB1 LYS 456 HE3 0.33 -0.01 -0.01 -0.04 2.99 3.26 1s4fB1 GLY 457 H 0.01 0.00 -0.43 -0.55 8.43 7.46 1s4fB1 GLY 457 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 1s4fB1 GLY 457 HA3 0.01 0.02 0.28 -0.51 4.01 3.82 1s4fB1 LEU 458 H 0.03 0.08 -0.03 -0.55 8.37 7.90 1s4fB1 LEU 458 HA -0.05 0.09 0.40 -0.75 4.35 4.03 1s4fB1 LEU 458 HB2 0.15 0.03 0.05 -0.04 1.64 1.83 1s4fB1 LEU 458 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.48 1s4fB1 LEU 458 HG 0.03 -0.09 0.08 -0.04 1.64 1.62 1s4fB1 LEU 458 HD13 0.15 0.01 0.03 -0.04 0.93 1.09 1s4fB1 LEU 458 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.78 1s4fB1 GLY 459 H 0.05 0.70 -0.27 -0.55 8.43 8.36 1s4fB1 GLY 459 HA2 0.26 0.02 0.20 -0.51 4.01 3.99 1s4fB1 GLY 459 HA3 0.06 0.08 0.09 -0.51 4.01 3.72 1s4fB1 LEU 460 H 0.04 0.52 -0.17 -0.55 8.37 8.21 1s4fB1 LEU 460 HA 0.05 0.01 0.34 -0.75 4.35 3.99 1s4fB1 LEU 460 HB2 0.04 0.15 0.08 -0.04 1.64 1.88 1s4fB1 LEU 460 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.61 1s4fB1 LEU 460 HG 0.04 -0.03 0.06 -0.04 1.64 1.67 1s4fB1 LEU 460 HD13 0.11 0.02 0.01 -0.04 0.93 1.02 1s4fB1 LEU 460 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 1s4fB1 LYS 461 H 0.02 0.32 -0.33 -0.55 8.42 7.88 1s4fB1 LYS 461 HA 0.01 0.02 0.46 -0.75 4.32 4.06 1s4fB1 LYS 461 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 1s4fB1 LYS 461 HB3 -0.07 0.09 0.08 -0.04 1.79 1.86 1s4fB1 LYS 461 HG2 -0.05 0.21 -0.11 -0.04 1.46 1.48 1s4fB1 LYS 461 HG3 -0.02 -0.09 0.11 -0.04 1.46 1.42 1s4fB1 LYS 461 HD2 -0.08 -0.10 0.08 -0.04 1.69 1.55 1s4fB1 LYS 461 HD3 -0.05 0.14 0.15 -0.04 1.68 1.88 1s4fB1 LYS 461 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.93 1s4fB1 LYS 461 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 1s4fB1 PHE 462 H 0.13 0.55 -0.22 -0.55 8.34 8.25 1s4fB1 PHE 462 HA -0.05 0.05 0.42 -0.75 4.62 4.28 1s4fB1 PHE 462 HB2 -0.20 -0.01 0.03 -0.04 3.15 2.93 1s4fB1 PHE 462 HB3 0.09 0.20 0.13 -0.04 3.06 3.45 1s4fB1 PHE 462 HD2 0.20 0.03 -0.12 -0.04 7.28 7.35 1s4fB1 PHE 462 HE2 0.31 0.00 -0.20 -0.04 7.38 7.45 1s4fB1 PHE 462 HZ 0.27 -0.01 -0.16 -0.04 7.32 7.38 1s4fB1 ALA 463 H 0.06 0.60 -0.05 -0.55 8.40 8.46 1s4fB1 ALA 463 HA -0.29 -0.05 0.37 -0.75 4.34 3.61 1s4fB1 ALA 463 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 1s4fB1 ASN 464 H -0.01 0.35 -0.48 -0.55 8.53 7.84 1s4fB1 ASN 464 HA -0.02 0.17 0.99 -0.75 4.76 5.15 1s4fB1 ASN 464 HB2 0.01 0.09 0.17 -0.04 2.88 3.11 1s4fB1 ASN 464 HB3 0.00 -0.05 0.02 -0.04 2.79 2.72 1s4fB1 ASN 464 HD21 0.03 -0.11 -0.06 -0.04 7.03 6.85 1s4fB1 ASN 464 HD22 0.02 0.70 0.12 -0.04 7.74 8.54 1s4fB1 LYS 465 H 0.01 0.71 0.19 -0.55 8.42 8.78 1s4fB1 LYS 465 HA 0.01 0.07 0.68 -0.75 4.32 4.33 1s4fB1 LYS 465 HB2 0.03 0.09 0.13 -0.04 1.87 2.07 1s4fB1 LYS 465 HB3 0.02 -0.06 0.15 -0.04 1.79 1.86 1s4fB1 LYS 465 HG2 0.00 -0.10 0.04 -0.04 1.46 1.36 1s4fB1 LYS 465 HG3 0.00 0.18 0.20 -0.04 1.46 1.80 1s4fB1 LYS 465 HD2 -0.00 0.05 0.11 -0.04 1.69 1.80 1s4fB1 LYS 465 HD3 0.00 -0.09 0.06 -0.04 1.68 1.61 1s4fB1 LYS 465 HE2 -0.02 0.26 0.13 -0.04 2.99 3.33 1s4fB1 LYS 465 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.96 1s4fB1 GLY 466 H -0.01 0.43 -0.17 -0.55 8.43 8.13 1s4fB1 GLY 466 HA2 0.13 0.01 0.29 -0.51 4.01 3.94 1s4fB1 GLY 466 HA3 -0.07 0.22 0.26 -0.51 4.01 3.91 1s4fB1 MET 467 H -0.03 0.27 -0.42 -0.55 8.47 7.75 1s4fB1 MET 467 HA 0.02 0.01 0.33 -0.75 4.52 4.13 1s4fB1 MET 467 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 1s4fB1 MET 467 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.95 1s4fB1 MET 467 HG2 -0.03 0.05 0.10 -0.04 2.63 2.71 1s4fB1 MET 467 HG3 -0.01 0.28 -0.06 -0.04 2.56 2.73 1s4fB1 MET 467 HE3 0.02 0.01 -0.28 -0.04 2.10 1.81 1s4fB1 GLN 468 H 0.02 0.25 -0.09 -0.55 8.47 8.10 1s4fB1 GLN 468 HA 0.05 0.02 0.42 -0.75 4.36 4.09 1s4fB1 GLN 468 HB2 -0.00 0.04 0.14 -0.04 2.15 2.29 1s4fB1 GLN 468 HB3 0.03 0.10 0.07 -0.04 2.02 2.17 1s4fB1 GLN 468 HG2 -0.05 -0.04 0.09 -0.04 2.40 2.35 1s4fB1 GLN 468 HG3 -0.03 0.02 0.04 -0.04 2.39 2.38 1s4fB1 GLN 468 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.94 1s4fB1 GLN 468 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1s4fB1 ILE 469 H 0.07 0.42 -0.15 -0.55 8.25 8.05 1s4fB1 ILE 469 HA 0.11 -0.01 0.36 -0.75 4.18 3.88 1s4fB1 ILE 469 HB 0.12 0.07 0.05 -0.04 1.89 2.08 1s4fB1 ILE 469 HG12 0.06 -0.08 -0.01 -0.04 1.49 1.41 1s4fB1 ILE 469 HG13 0.05 0.07 0.03 -0.04 1.21 1.33 1s4fB1 ILE 469 HG23 0.14 -0.00 -0.20 -0.04 0.93 0.82 1s4fB1 ILE 469 HD13 0.02 0.02 -0.21 -0.04 0.88 0.66 1s4fB1 LEU 470 H 0.12 0.68 -0.22 -0.55 8.37 8.41 1s4fB1 LEU 470 HA 0.13 0.01 0.41 -0.75 4.35 4.15 1s4fB1 LEU 470 HB2 0.11 0.26 0.17 -0.04 1.64 2.14 1s4fB1 LEU 470 HB3 0.11 0.14 -0.05 -0.04 1.64 1.80 1s4fB1 LEU 470 HG 0.20 -0.02 -0.02 -0.04 1.64 1.76 1s4fB1 LEU 470 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 1s4fB1 LEU 470 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 1s4fB1 HIS 471 H 0.18 0.40 -0.25 -0.55 8.41 8.19 1s4fB1 HIS 471 HA 0.02 -0.05 0.32 -0.75 4.63 4.17 1s4fB1 HIS 471 HB2 0.02 0.02 0.11 -0.04 3.26 3.38 1s4fB1 HIS 471 HB3 0.03 0.17 0.26 -0.04 3.20 3.61 1s4fB1 HIS 471 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 1s4fB1 HIS 471 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1s4fB1 GLU 472 H 0.18 0.56 0.00 -0.55 8.60 8.80 1s4fB1 GLU 472 HA 0.01 0.13 0.51 -0.75 4.29 4.19 1s4fB1 GLU 472 HB2 0.07 -0.13 0.13 -0.04 2.09 2.11 1s4fB1 GLU 472 HB3 0.14 -0.03 0.10 -0.04 1.99 2.16 1s4fB1 GLU 472 HG2 0.12 0.30 0.16 -0.04 2.34 2.88 1s4fB1 GLU 472 HG3 0.11 0.06 -0.01 -0.04 2.34 2.45 1s4fB1 ALA 473 H 0.04 0.31 -0.65 -0.55 8.40 7.56 1s4fB1 ALA 473 HA -0.06 -0.06 0.66 -0.75 4.34 4.13 1s4fB1 ALA 473 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1s4fB1 GLY 474 H -0.09 0.35 -0.40 -0.55 8.43 7.75 1s4fB1 GLY 474 HA2 -0.16 0.04 0.30 -0.51 4.01 3.68 1s4fB1 GLY 474 HA3 -0.12 0.05 0.51 -0.51 4.01 3.94 1s4fB1 LYS 475 H -0.06 0.51 -0.04 -0.55 8.42 8.28 1s4fB1 LYS 475 HA -0.15 0.14 0.63 -0.75 4.32 4.19 1s4fB1 LYS 475 HB2 0.06 -0.01 0.02 -0.04 1.87 1.89 1s4fB1 LYS 475 HB3 0.12 -0.10 0.02 -0.04 1.79 1.78 1s4fB1 LYS 475 HG2 -0.15 0.06 -0.71 -0.04 1.46 0.62 1s4fB1 LYS 475 HG3 0.01 -0.07 -0.16 -0.04 1.46 1.20 1s4fB1 LYS 475 HD2 -1.40 -0.13 -0.08 -0.04 1.69 0.04 1s4fB1 LYS 475 HD3 -0.58 0.17 0.09 -0.04 1.68 1.32 1s4fB1 LYS 475 HE2 -0.42 -0.08 -0.13 -0.04 2.99 2.32 1s4fB1 LYS 475 HE3 -1.08 -0.10 -0.17 -0.04 2.99 1.59 1s4fB1 PRO 476 HA 0.08 -0.01 0.36 -0.51 4.44 4.36 1s4fB1 PRO 476 HB2 0.03 -0.03 0.02 -0.04 2.28 2.26 1s4fB1 PRO 476 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 1s4fB1 PRO 476 HG2 -0.08 0.07 0.02 -0.04 2.03 2.00 1s4fB1 PRO 476 HG3 -0.19 0.07 0.07 -0.04 2.03 1.94 1s4fB1 PRO 476 HD2 -0.06 0.14 0.02 -0.04 3.68 3.73 1s4fB1 PRO 476 HD3 -0.12 0.20 -0.47 -0.04 3.65 3.22 1s4fB1 GLN 477 H 0.10 0.12 0.15 -0.55 8.47 8.29 1s4fB1 GLN 477 HA 0.11 0.13 0.69 -0.75 4.36 4.53 1s4fB1 GLN 477 HB2 0.06 -0.06 -0.00 -0.04 2.15 2.11 1s4fB1 GLN 477 HB3 0.07 0.05 -0.02 -0.04 2.02 2.09 1s4fB1 GLN 477 HG2 0.10 0.09 0.02 -0.04 2.40 2.56 1s4fB1 GLN 477 HG3 0.06 -0.03 -0.06 -0.04 2.39 2.33 1s4fB1 GLN 477 HE21 0.21 -0.13 -0.20 -0.04 6.97 6.81 1s4fB1 GLN 477 HE22 0.14 0.47 -0.24 -0.04 7.69 8.02 1s4fB1 LYS 478 H 0.08 0.66 0.24 -0.55 8.42 8.85 1s4fB1 LYS 478 HA 0.05 0.00 0.43 -0.75 4.32 4.05 1s4fB1 LYS 478 HB2 0.05 -0.02 0.07 -0.04 1.87 1.94 1s4fB1 LYS 478 HB3 0.04 0.01 -0.04 -0.04 1.79 1.77 1s4fB1 LYS 478 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 1s4fB1 LYS 478 HG3 0.07 0.04 -0.22 -0.04 1.46 1.31 1s4fB1 LYS 478 HD2 0.07 -0.02 -0.08 -0.04 1.69 1.61 1s4fB1 LYS 478 HD3 0.06 -0.01 -0.09 -0.04 1.68 1.60 1s4fB1 LYS 478 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 1s4fB1 LYS 478 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 1s4fB1 ILE 479 H 0.04 0.10 0.17 -0.55 8.25 8.00 1s4fB1 ILE 479 HA 0.03 0.04 0.48 -0.75 4.18 3.97 1s4fB1 ILE 479 HB 0.03 0.01 0.15 -0.04 1.89 2.04 1s4fB1 ILE 479 HG12 0.01 -0.00 -0.00 -0.04 1.49 1.45 1s4fB1 ILE 479 HG13 0.01 -0.01 0.07 -0.04 1.21 1.24 1s4fB1 ILE 479 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1s4fB1 ILE 479 HD13 0.01 0.01 -0.02 -0.04 0.88 0.85 1s4fB1 THR 480 H 0.02 0.10 0.19 -0.55 8.28 8.04 1s4fB1 THR 480 HA 0.02 0.21 0.80 -0.75 4.39 4.67 1s4fB1 THR 480 HB 0.02 0.09 0.04 -0.04 4.32 4.42 1s4fB1 THR 480 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1s4fB1 GLU 481 H 0.01 0.16 0.15 -0.55 8.60 8.37 1s4fB1 GLU 481 HA 0.01 0.13 0.38 -0.75 4.29 4.06 1s4fB1 GLU 481 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 1s4fB1 GLU 481 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1s4fB1 GLU 481 HG2 0.01 0.03 -0.11 -0.04 2.34 2.23 1s4fB1 GLU 481 HG3 0.01 0.03 0.07 -0.04 2.34 2.40 1s4fB1 GLY 482 H 0.01 0.03 -0.14 -0.55 8.43 7.78 1s4fB1 GLY 482 HA2 0.01 0.09 0.39 -0.51 4.01 3.98 1s4fB1 GLY 482 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 1s4fB1 GLU 483 H 0.01 0.12 -0.55 -0.55 8.60 7.64 1s4fB1 GLU 483 HA 0.01 -0.04 0.29 -0.75 4.29 3.80 1s4fB1 GLU 483 HB2 0.00 0.25 -0.10 -0.04 2.09 2.20 1s4fB1 GLU 483 HB3 -0.00 -0.06 0.28 -0.04 1.99 2.17 1s4fB1 GLU 483 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 1s4fB1 GLU 483 HG3 0.00 0.14 -0.09 -0.04 2.34 2.35 1s4fB1 LYS 484 H 0.01 0.06 -0.12 -0.55 8.42 7.81 1s4fB1 LYS 484 HA -0.01 0.09 0.63 -0.75 4.32 4.28 1s4fB1 LYS 484 HB2 -0.01 0.30 0.07 -0.04 1.87 2.19 1s4fB1 LYS 484 HB3 -0.00 0.10 -0.08 -0.04 1.79 1.76 1s4fB1 LYS 484 HG2 0.02 -0.07 -0.36 -0.04 1.46 1.00 1s4fB1 LYS 484 HG3 0.02 0.04 -0.20 -0.04 1.46 1.29 1s4fB1 LYS 484 HD2 0.04 -0.02 -0.13 -0.04 1.69 1.53 1s4fB1 LYS 484 HD3 0.02 0.03 -0.12 -0.04 1.68 1.57 1s4fB1 LYS 484 HE2 0.05 -0.09 -0.04 -0.04 2.99 2.86 1s4fB1 LYS 484 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 1s4fB1 MET 485 H -0.07 0.36 0.23 -0.55 8.47 8.45 1s4fB1 MET 485 HA -0.01 -0.01 0.41 -0.75 4.52 4.16 1s4fB1 MET 485 HB2 -0.17 -0.08 0.06 -0.04 2.15 1.92 1s4fB1 MET 485 HB3 -0.09 0.12 0.07 -0.04 2.03 2.08 1s4fB1 MET 485 HG2 -0.10 -0.04 0.01 -0.04 2.63 2.46 1s4fB1 MET 485 HG3 -0.21 0.08 0.10 -0.04 2.56 2.49 1s4fB1 MET 485 HE3 0.09 0.04 -0.08 -0.04 2.10 2.12 1s4fB1 LYS 486 H 0.02 0.13 0.20 -0.55 8.42 8.22 1s4fB1 LYS 486 HA 0.03 0.07 0.57 -0.75 4.32 4.24 1s4fB1 LYS 486 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 1s4fB1 LYS 486 HB3 0.02 -0.07 0.12 -0.04 1.79 1.82 1s4fB1 LYS 486 HG2 0.01 0.06 -0.12 -0.04 1.46 1.37 1s4fB1 LYS 486 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 1s4fB1 LYS 486 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.52 1s4fB1 LYS 486 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 1s4fB1 LYS 486 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1s4fB1 LYS 486 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1s4fB1 VAL 487 H 0.06 0.17 0.20 -0.55 8.24 8.13 1s4fB1 VAL 487 HA -0.03 0.39 1.08 -0.75 4.13 4.81 1s4fB1 VAL 487 HB 0.10 -0.05 0.06 -0.04 2.12 2.20 1s4fB1 VAL 487 HG13 -0.61 -0.02 -0.25 -0.04 0.97 0.05 1s4fB1 VAL 487 HG23 0.01 0.05 -0.22 -0.04 0.95 0.75 1s4fB1 ALA 488 H -0.05 0.70 0.29 -0.55 8.40 8.79 1s4fB1 ALA 488 HA 0.04 0.11 0.84 -0.75 4.34 4.57 1s4fB1 ALA 488 HB3 -0.11 0.01 -0.05 -0.04 1.41 1.22 1s4fB1 TYR 489 H 0.33 0.17 0.12 -0.55 8.29 8.36 1s4fB1 TYR 489 HA 0.20 0.25 0.74 -0.75 4.56 5.00 1s4fB1 TYR 489 HB2 0.06 -0.03 0.06 -0.04 3.06 3.11 1s4fB1 TYR 489 HB3 0.09 0.04 0.12 -0.04 2.98 3.19 1s4fB1 TYR 489 HD2 0.04 0.03 -0.00 -0.04 7.15 7.17 1s4fB1 TYR 489 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1s4fB1 ARG 490 H 0.10 0.09 -0.10 -0.55 8.46 7.99 1s4fB1 ARG 490 HA 0.18 0.25 0.80 -0.75 4.34 4.82 1s4fB1 ARG 490 HB2 -0.03 -0.09 0.04 -0.04 1.90 1.78 1s4fB1 ARG 490 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 1s4fB1 ARG 490 HG2 0.10 0.14 -0.10 -0.04 1.67 1.77 1s4fB1 ARG 490 HG3 0.11 -0.07 -0.22 -0.04 1.67 1.44 1s4fB1 ARG 490 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1s4fB1 ARG 490 HD3 0.03 0.05 -0.04 -0.04 3.22 3.22 1s4fB1 PHE 491 H -0.18 0.23 0.06 -0.55 8.34 7.90 1s4fB1 PHE 491 HA -1.61 0.09 0.25 -0.75 4.62 2.61 1s4fB1 PHE 491 HB2 -1.42 0.08 0.06 -0.04 3.15 1.82 1s4fB1 PHE 491 HB3 -0.57 -0.05 0.06 -0.04 3.06 2.46 1s4fB1 PHE 491 HD2 -1.05 -0.01 -0.16 -0.04 7.28 6.02 1s4fB1 PHE 491 HE2 -0.75 -0.01 -0.29 -0.04 7.38 6.29 1s4fB1 PHE 491 HZ -0.38 0.11 -0.13 -0.04 7.32 6.88 1s4fB1 GLU 492 H -0.21 0.03 -0.21 -0.55 8.60 7.65 1s4fB1 GLU 492 HA -0.51 0.19 0.38 -0.75 4.29 3.59 1s4fB1 GLU 492 HB2 -0.20 0.06 0.06 -0.04 2.09 1.97 1s4fB1 GLU 492 HB3 -0.13 -0.04 0.08 -0.04 1.99 1.86 1s4fB1 GLU 492 HG2 -0.10 -0.10 -0.05 -0.04 2.34 2.05 1s4fB1 GLU 492 HG3 -0.15 0.07 -0.22 -0.04 2.34 2.00 1s4fB1 ASP 493 H -0.31 0.28 -0.46 -0.55 8.40 7.37 1s4fB1 ASP 493 HA -0.21 0.06 0.43 -0.75 4.63 4.16 1s4fB1 ASP 493 HB2 -0.14 0.06 0.13 -0.04 2.71 2.72 1s4fB1 ASP 493 HB3 -0.11 -0.01 0.01 -0.04 2.70 2.56 1s4fB1 ILE 494 H -0.61 0.28 -0.19 -0.55 8.25 7.17 1s4fB1 ILE 494 HA -0.43 -0.09 0.27 -0.75 4.18 3.18 1s4fB1 ILE 494 HB -1.02 0.14 0.05 -0.04 1.89 1.01 1s4fB1 ILE 494 HG12 -0.48 -0.06 -0.03 -0.04 1.49 0.88 1s4fB1 ILE 494 HG13 -0.80 0.01 0.03 -0.04 1.21 0.41 1s4fB1 ILE 494 HG23 -0.96 -0.02 -0.32 -0.04 0.93 -0.41 1s4fB1 ILE 494 HD13 -0.55 -0.01 -0.10 -0.04 0.88 0.19 1s4fB1 GLU 495 H -0.32 0.11 0.13 -0.55 8.60 7.98 1s4fB1 GLU 495 HA -0.12 0.25 0.78 -0.75 4.29 4.45 1s4fB1 GLU 495 HB2 -0.11 0.12 -0.04 -0.04 2.09 2.01 1s4fB1 GLU 495 HB3 -0.07 -0.07 0.08 -0.04 1.99 1.89 1s4fB1 GLU 495 HG2 -0.03 -0.09 -0.13 -0.04 2.34 2.04 1s4fB1 GLU 495 HG3 -0.04 0.01 -0.14 -0.04 2.34 2.13 1s4fB1 PHE 496 H 0.17 0.98 0.24 -0.55 8.34 9.18 1s4fB1 PHE 496 HA 0.04 0.04 0.68 -0.75 4.62 4.63 1s4fB1 PHE 496 HB2 0.02 0.02 -0.32 -0.04 3.15 2.83 1s4fB1 PHE 496 HB3 0.13 0.07 -0.09 -0.04 3.06 3.13 1s4fB1 PHE 496 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.15 1s4fB1 PHE 496 HE2 -0.06 0.02 -0.16 -0.04 7.38 7.13 1s4fB1 PHE 496 HZ -0.07 0.06 -0.36 -0.04 7.32 6.91 1s4fB1 CYS 497 H -0.43 0.14 0.06 -0.55 8.50 7.72 1s4fB1 CYS 497 HA -0.30 0.01 0.32 -0.75 4.58 3.86 1s4fB1 CYS 497 HB2 -0.27 0.10 0.15 -0.04 2.97 2.92 1s4fB1 CYS 497 HB3 -0.31 0.03 0.16 -0.04 2.97 2.80 1s4fB1 SER 498 H -0.10 0.00 -0.32 -0.55 8.46 7.50 1s4fB1 SER 498 HA -0.11 -0.05 0.20 -0.75 4.49 3.77 1s4fB1 SER 498 HB2 -0.26 0.24 -0.15 -0.04 3.95 3.73 1s4fB1 SER 498 HB3 -0.24 -0.05 0.21 -0.04 3.93 3.80 1s4fB1 HIS 499 H 0.06 0.35 -0.23 -0.55 8.41 8.05 1s4fB1 HIS 499 HA 0.05 0.20 0.87 -0.75 4.63 5.00 1s4fB1 HIS 499 HB2 0.06 0.04 -0.01 -0.04 3.26 3.32 1s4fB1 HIS 499 HB3 0.17 -0.03 0.01 -0.04 3.20 3.31 1s4fB1 HIS 499 HD2 0.22 0.08 -0.26 -0.04 6.97 6.96 1s4fB1 HIS 499 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.60 1s4fB1 THR 500 H 0.04 0.33 0.23 -0.55 8.28 8.33 1s4fB1 THR 500 HA -0.26 0.31 0.91 -0.75 4.39 4.59 1s4fB1 THR 500 HB -0.36 0.34 0.17 -0.04 4.32 4.43 1s4fB1 THR 500 HG23 -0.16 0.02 -0.06 -0.04 1.22 0.98 1s4fB1 PRO 501 HA -0.44 0.26 0.99 -0.51 4.44 4.74 1s4fB1 PRO 501 HB2 -0.44 -0.04 -0.15 -0.04 2.28 1.61 1s4fB1 PRO 501 HB3 -1.81 -0.03 -0.09 -0.04 2.02 0.05 1s4fB1 PRO 501 HG2 -0.95 -0.10 0.00 -0.04 2.03 0.95 1s4fB1 PRO 501 HG3 -2.00 0.03 -0.07 -0.04 2.03 -0.06 1s4fB1 PRO 501 HD2 -0.83 0.39 0.19 -0.04 3.68 3.38 1s4fB1 PRO 501 HD3 -1.53 0.07 -0.00 -0.04 3.65 2.14 1s4fB1 VAL 502 H -0.26 0.82 0.25 -0.55 8.24 8.49 1s4fB1 VAL 502 HA -0.26 0.16 0.92 -0.75 4.13 4.20 1s4fB1 VAL 502 HB -0.80 -0.05 -0.09 -0.04 2.12 1.15 1s4fB1 VAL 502 HG13 -0.31 0.02 -0.14 -0.04 0.97 0.49 1s4fB1 VAL 502 HG23 -1.21 0.01 -0.22 -0.04 0.95 -0.51 1s4fB1 PRO 503 HA -0.12 0.24 0.67 -0.51 4.44 4.71 1s4fB1 PRO 503 HB2 -0.03 -0.17 0.13 -0.04 2.28 2.18 1s4fB1 PRO 503 HB3 -0.06 0.11 0.03 -0.04 2.02 2.07 1s4fB1 PRO 503 HG2 0.04 -0.03 0.07 -0.04 2.03 2.07 1s4fB1 PRO 503 HG3 0.22 0.12 -0.06 -0.04 2.03 2.27 1s4fB1 PRO 503 HD2 -0.06 -0.06 0.30 -0.04 3.68 3.82 1s4fB1 PRO 503 HD3 -0.07 0.36 0.23 -0.04 3.65 4.13 1s4fB1 VAL 504 H -0.19 0.73 0.40 -0.55 8.24 8.63 1s4fB1 VAL 504 HA -0.18 0.28 1.10 -0.75 4.13 4.57 1s4fB1 VAL 504 HB -0.21 -0.02 0.00 -0.04 2.12 1.85 1s4fB1 VAL 504 HG13 -0.97 0.00 -0.25 -0.04 0.97 -0.29 1s4fB1 VAL 504 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.63 1s4fB1 ARG 505 H -0.22 0.82 0.29 -0.55 8.46 8.79 1s4fB1 ARG 505 HA -0.10 0.21 0.92 -0.75 4.34 4.62 1s4fB1 ARG 505 HB2 -0.07 -0.14 0.14 -0.04 1.90 1.78 1s4fB1 ARG 505 HB3 -0.03 0.12 -0.02 -0.04 1.80 1.83 1s4fB1 ARG 505 HG2 -0.07 -0.04 -0.24 -0.04 1.67 1.29 1s4fB1 ARG 505 HG3 -0.03 -0.00 -0.11 -0.04 1.67 1.49 1s4fB1 ARG 505 HD2 -0.03 0.08 -0.12 -0.04 3.22 3.11 1s4fB1 ARG 505 HD3 -0.07 0.06 -0.32 -0.04 3.22 2.85 1s4fB1 TRP 506 H 0.17 0.81 0.29 -0.55 7.97 8.69 1s4fB1 TRP 506 HA 0.03 0.18 0.82 -0.75 4.62 4.89 1s4fB1 TRP 506 HB2 0.01 0.01 0.01 -0.04 3.23 3.22 1s4fB1 TRP 506 HB3 0.02 -0.10 0.06 -0.04 3.23 3.16 1s4fB1 TRP 506 HD1 -0.00 0.00 -0.31 -0.04 7.22 6.87 1s4fB1 TRP 506 HE1 0.02 -0.02 -0.15 -0.04 10.20 10.01 1s4fB1 TRP 506 HE3 0.04 -0.00 -0.39 -0.04 7.59 7.19 1s4fB1 TRP 506 HZ2 0.08 0.05 -0.15 -0.04 7.44 7.38 1s4fB1 TRP 506 HZ3 0.09 0.08 -0.26 -0.04 7.13 7.00 1s4fB1 TRP 506 HH2 0.25 0.01 -0.22 -0.04 7.19 7.19 1s4fB1 SER 507 H 0.36 0.49 0.37 -0.55 8.46 9.14 1s4fB1 SER 507 HA 0.10 0.07 0.41 -0.75 4.49 4.32 1s4fB1 SER 507 HB2 0.08 0.02 0.12 -0.04 3.95 4.14 1s4fB1 SER 507 HB3 0.14 0.10 0.25 -0.04 3.93 4.38 1s4fB1 ASP 508 H 0.18 0.04 -0.36 -0.55 8.40 7.71 1s4fB1 ASP 508 HA 0.06 0.19 0.67 -0.75 4.63 4.79 1s4fB1 ASP 508 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 1s4fB1 ASP 508 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 1s4fB1 ASN 509 H 0.09 0.35 -0.65 -0.55 8.53 7.78 1s4fB1 ASN 509 HA 0.06 0.07 0.27 -0.75 4.76 4.41 1s4fB1 ASN 509 HB2 0.04 0.08 -0.29 -0.04 2.88 2.67 1s4fB1 ASN 509 HB3 0.04 -0.04 0.14 -0.04 2.79 2.89 1s4fB1 ASN 509 HD21 0.03 -0.01 -0.01 -0.04 7.03 6.99 1s4fB1 ASN 509 HD22 0.03 -0.01 -0.12 -0.04 7.74 7.60 1s4fB1 THR 510 H 0.14 -0.07 -0.77 -0.55 8.28 7.04 1s4fB1 THR 510 HA 0.08 0.16 0.69 -0.75 4.39 4.55 1s4fB1 THR 510 HB 0.09 0.02 0.08 -0.04 4.32 4.46 1s4fB1 THR 510 HG23 0.04 0.07 0.01 -0.04 1.22 1.29 1s4fB1 SER 511 H 0.09 0.24 0.20 -0.55 8.46 8.44 1s4fB1 SER 511 HA 0.12 0.24 1.14 -0.75 4.49 5.24 1s4fB1 SER 511 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 1s4fB1 SER 511 HB3 -0.10 0.02 0.02 -0.04 3.93 3.82 1s4fB1 SER 512 H 0.05 0.55 0.35 -0.55 8.46 8.86 1s4fB1 SER 512 HA 0.04 0.17 0.77 -0.75 4.49 4.72 1s4fB1 SER 512 HB2 0.22 0.01 0.10 -0.04 3.95 4.24 1s4fB1 SER 512 HB3 0.33 0.01 -0.14 -0.04 3.93 4.09 1s4fB1 HIS 513 H 0.20 0.19 0.09 -0.55 8.41 8.34 1s4fB1 HIS 513 HA 0.03 0.27 1.03 -0.75 4.63 5.21 1s4fB1 HIS 513 HB2 0.18 -0.07 -0.15 -0.04 3.26 3.17 1s4fB1 HIS 513 HB3 0.10 0.04 -0.18 -0.04 3.20 3.12 1s4fB1 HIS 513 HD2 -0.07 0.02 -0.16 -0.04 6.97 6.72 1s4fB1 HIS 513 HE1 -0.10 -0.05 -0.13 -0.04 7.75 7.42 1s4fB1 MET 514 H 0.01 0.55 0.22 -0.55 8.47 8.70 1s4fB1 MET 514 HA 0.15 0.25 0.80 -0.75 4.52 4.98 1s4fB1 MET 514 HB2 -0.10 -0.05 -0.06 -0.04 2.15 1.89 1s4fB1 MET 514 HB3 0.20 0.06 0.08 -0.04 2.03 2.32 1s4fB1 MET 514 HG2 0.23 0.12 -0.17 -0.04 2.63 2.77 1s4fB1 MET 514 HG3 0.12 -0.04 -0.17 -0.04 2.56 2.42 1s4fB1 MET 514 HE3 0.26 0.03 -0.09 -0.04 2.10 2.26 1s4fB1 ALA 515 H 0.04 0.21 0.12 -0.55 8.40 8.23 1s4fB1 ALA 515 HA 0.25 0.16 0.80 -0.75 4.34 4.80 1s4fB1 ALA 515 HB3 -0.21 0.03 0.05 -0.04 1.41 1.24 1s4fB1 GLY 516 H -0.10 0.83 0.35 -0.55 8.43 8.96 1s4fB1 GLY 516 HA2 0.16 0.18 0.89 -0.51 4.01 4.73 1s4fB1 GLY 516 HA3 -0.61 -0.04 0.21 -0.51 4.01 3.06 1s4fB1 ARG 517 H 0.59 0.31 0.21 -0.55 8.46 9.01 1s4fB1 ARG 517 HA 0.11 0.12 0.66 -0.75 4.34 4.47 1s4fB1 ARG 517 HB2 0.50 0.06 -0.31 -0.04 1.90 2.10 1s4fB1 ARG 517 HB3 0.12 -0.02 -0.10 -0.04 1.80 1.76 1s4fB1 ARG 517 HG2 -0.02 -0.21 0.15 -0.04 1.67 1.55 1s4fB1 ARG 517 HG3 -0.05 0.29 0.23 -0.04 1.67 2.11 1s4fB1 ARG 517 HD2 0.14 0.05 -0.05 -0.04 3.22 3.32 1s4fB1 ARG 517 HD3 0.01 -0.10 -0.07 -0.04 3.22 3.01 1s4fB1 ASP 518 H 0.01 0.15 0.17 -0.55 8.40 8.18 1s4fB1 ASP 518 HA 0.01 0.23 0.69 -0.75 4.63 4.81 1s4fB1 ASP 518 HB2 -0.05 0.01 0.22 -0.04 2.71 2.85 1s4fB1 ASP 518 HB3 -0.07 -0.18 0.08 -0.04 2.70 2.50 1s4fB1 THR 519 H -0.04 0.80 0.41 -0.55 8.28 8.90 1s4fB1 THR 519 HA -0.12 0.06 0.35 -0.75 4.39 3.93 1s4fB1 THR 519 HB -0.27 -0.03 0.12 -0.04 4.32 4.10 1s4fB1 THR 519 HG23 -0.21 -0.01 -0.03 -0.04 1.22 0.94 1s4fB1 ALA 520 H -0.15 0.08 -0.24 -0.55 8.40 7.54 1s4fB1 ALA 520 HA -0.16 0.11 0.29 -0.75 4.34 3.83 1s4fB1 ALA 520 HB3 -0.13 -0.00 -0.03 -0.04 1.41 1.21 1s4fB1 VAL 521 H -0.10 0.08 -0.23 -0.55 8.24 7.45 1s4fB1 VAL 521 HA -0.09 0.07 0.32 -0.75 4.13 3.68 1s4fB1 VAL 521 HB -0.06 0.15 0.11 -0.04 2.12 2.28 1s4fB1 VAL 521 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.76 1s4fB1 VAL 521 HG23 -0.09 -0.03 0.08 -0.04 0.95 0.87 1s4fB1 ILE 522 H -0.11 0.40 -0.21 -0.55 8.25 7.79 1s4fB1 ILE 522 HA -0.08 0.05 0.32 -0.75 4.18 3.71 1s4fB1 ILE 522 HB -0.21 0.04 0.10 -0.04 1.89 1.78 1s4fB1 ILE 522 HG12 -0.60 0.03 -0.07 -0.04 1.49 0.80 1s4fB1 ILE 522 HG13 -0.15 0.18 -0.13 -0.04 1.21 1.07 1s4fB1 ILE 522 HG23 -0.37 -0.00 -0.10 -0.04 0.93 0.42 1s4fB1 ILE 522 HD13 -0.22 -0.03 -0.09 -0.04 0.88 0.49 1s4fB1 LEU 523 H -0.11 0.79 -0.09 -0.55 8.37 8.42 1s4fB1 LEU 523 HA -0.08 -0.02 0.33 -0.75 4.35 3.82 1s4fB1 LEU 523 HB2 -0.10 0.16 0.09 -0.04 1.64 1.76 1s4fB1 LEU 523 HB3 -0.08 -0.02 -0.07 -0.04 1.64 1.43 1s4fB1 LEU 523 HG -0.13 0.10 -0.01 -0.04 1.64 1.57 1s4fB1 LEU 523 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.60 1s4fB1 LEU 523 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.67 1s4fB1 SER 524 H -0.06 0.52 -0.30 -0.55 8.46 8.08 1s4fB1 SER 524 HA -0.01 0.02 0.35 -0.75 4.49 4.10 1s4fB1 SER 524 HB2 -0.06 0.08 0.07 -0.04 3.95 4.00 1s4fB1 SER 524 HB3 -0.04 -0.03 -0.18 -0.04 3.93 3.64 1s4fB1 LYS 525 H 0.04 0.50 -0.22 -0.55 8.42 8.19 1s4fB1 LYS 525 HA 0.09 0.07 0.45 -0.75 4.32 4.18 1s4fB1 LYS 525 HB2 0.31 0.07 0.04 -0.04 1.87 2.25 1s4fB1 LYS 525 HB3 0.27 -0.05 0.02 -0.04 1.79 2.00 1s4fB1 LYS 525 HG2 0.05 -0.05 -0.11 -0.04 1.46 1.31 1s4fB1 LYS 525 HG3 0.05 0.22 -0.03 -0.04 1.46 1.65 1s4fB1 LYS 525 HD2 0.09 0.00 -0.07 -0.04 1.69 1.68 1s4fB1 LYS 525 HD3 0.11 -0.01 -0.04 -0.04 1.68 1.70 1s4fB1 LYS 525 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.84 1s4fB1 LYS 525 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1s4fB1 MET 526 H -0.04 0.42 -0.25 -0.55 8.47 8.06 1s4fB1 MET 526 HA -0.62 0.06 0.48 -0.75 4.52 3.69 1s4fB1 MET 526 HB2 -0.23 0.16 0.11 -0.04 2.15 2.15 1s4fB1 MET 526 HB3 -0.26 -0.03 -0.10 -0.04 2.03 1.60 1s4fB1 MET 526 HG2 -1.03 -0.03 -0.03 -0.04 2.63 1.50 1s4fB1 MET 526 HG3 -1.90 0.01 -0.05 -0.04 2.56 0.57 1s4fB1 MET 526 HE3 -0.18 -0.01 -0.13 -0.04 2.10 1.73 1s4fB1 ALA 527 H -0.03 0.44 -0.17 -0.55 8.40 8.10 1s4fB1 ALA 527 HA 0.04 -0.01 0.56 -0.75 4.34 4.17 1s4fB1 ALA 527 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1s4fB1 THR 528 H 0.09 0.34 -0.24 -0.55 8.28 7.92 1s4fB1 THR 528 HA 0.08 0.22 0.80 -0.75 4.39 4.74 1s4fB1 THR 528 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 1s4fB1 THR 528 HG23 0.12 0.07 -0.05 -0.04 1.22 1.33 1s4fB1 ARG 529 H 0.09 0.22 -0.47 -0.55 8.46 7.75 1s4fB1 ARG 529 HA 0.12 0.13 0.94 -0.75 4.34 4.78 1s4fB1 ARG 529 HB2 0.19 0.14 0.11 -0.04 1.90 2.29 1s4fB1 ARG 529 HB3 0.15 -0.03 0.19 -0.04 1.80 2.07 1s4fB1 ARG 529 HG2 0.26 0.01 -0.21 -0.04 1.67 1.69 1s4fB1 ARG 529 HG3 0.23 -0.01 0.02 -0.04 1.67 1.87 1s4fB1 ARG 529 HD2 0.24 -0.06 0.01 -0.04 3.22 3.36 1s4fB1 ARG 529 HD3 0.25 -0.06 -0.01 -0.04 3.22 3.36 1s4fB1 LEU 530 H 0.07 0.23 0.03 -0.55 8.37 8.15 1s4fB1 LEU 530 HA 0.09 0.12 0.54 -0.75 4.35 4.34 1s4fB1 LEU 530 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.48 1s4fB1 LEU 530 HB3 -0.07 -0.09 0.06 -0.04 1.64 1.50 1s4fB1 LEU 530 HG -0.02 0.04 -0.05 -0.04 1.64 1.57 1s4fB1 LEU 530 HD13 0.06 0.02 -0.35 -0.04 0.93 0.62 1s4fB1 LEU 530 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1s4fB1 ASP 531 H -0.38 0.17 0.09 -0.55 8.40 7.73 1s4fB1 ASP 531 HA -0.54 0.18 0.54 -0.75 4.63 4.05 1s4fB1 ASP 531 HB2 -0.98 0.01 0.13 -0.04 2.71 1.83 1s4fB1 ASP 531 HB3 -0.33 -0.03 0.18 -0.04 2.70 2.48 1s4fB1 SER 532 H -0.07 0.29 0.17 -0.55 8.46 8.30 1s4fB1 SER 532 HA -0.05 0.12 0.48 -0.75 4.49 4.28 1s4fB1 SER 532 HB2 0.05 0.01 0.18 -0.04 3.95 4.15 1s4fB1 SER 532 HB3 -0.01 0.01 0.24 -0.04 3.93 4.14 1s4fB1 SER 533 H -0.15 0.23 -0.41 -0.55 8.46 7.59 1s4fB1 SER 533 HA -0.11 0.21 0.72 -0.75 4.49 4.56 1s4fB1 SER 533 HB2 -0.16 0.02 0.09 -0.04 3.95 3.86 1s4fB1 SER 533 HB3 -0.31 0.07 -0.11 -0.04 3.93 3.54 1s4fB1 GLY 534 H -0.11 0.34 0.27 -0.55 8.43 8.38 1s4fB1 GLY 534 HA2 -0.06 0.08 0.37 -0.51 4.01 3.89 1s4fB1 GLY 534 HA3 -0.05 0.15 0.66 -0.51 4.01 4.25 1s4fB1 GLU 535 H -0.09 -0.02 -0.25 -0.55 8.60 7.70 1s4fB1 GLU 535 HA -0.03 0.10 0.37 -0.75 4.29 3.97 1s4fB1 GLU 535 HB2 -0.03 0.11 0.08 -0.04 2.09 2.21 1s4fB1 GLU 535 HB3 -0.06 -0.05 0.09 -0.04 1.99 1.93 1s4fB1 GLU 535 HG2 -0.01 -0.50 -0.00 -0.04 2.34 1.79 1s4fB1 GLU 535 HG3 -0.00 0.07 0.13 -0.04 2.34 2.49 1s4fB1 ARG 536 H -0.01 0.12 0.18 -0.55 8.46 8.20 1s4fB1 ARG 536 HA -0.01 0.12 0.47 -0.75 4.34 4.17 1s4fB1 ARG 536 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 1s4fB1 ARG 536 HB3 0.02 -0.09 0.05 -0.04 1.80 1.74 1s4fB1 ARG 536 HG2 0.03 -0.01 0.05 -0.04 1.67 1.69 1s4fB1 ARG 536 HG3 0.04 0.08 -0.07 -0.04 1.67 1.68 1s4fB1 ARG 536 HD2 0.02 -0.01 0.11 -0.04 3.22 3.31 1s4fB1 ARG 536 HD3 0.02 0.05 0.30 -0.04 3.22 3.55 1s4fB1 GLY 537 H -0.02 -0.16 -0.62 -0.55 8.43 7.08 1s4fB1 GLY 537 HA2 -0.02 -0.14 0.35 -0.51 4.01 3.68 1s4fB1 GLY 537 HA3 0.00 0.20 0.58 -0.51 4.01 4.29 1s4fB1 THR 538 H 0.09 0.00 0.12 -0.55 8.28 7.95 1s4fB1 THR 538 HA 0.07 0.28 0.59 -0.75 4.39 4.57 1s4fB1 THR 538 HB 0.05 -0.06 0.27 -0.04 4.32 4.54 1s4fB1 THR 538 HG23 0.04 0.04 0.04 -0.04 1.22 1.30 1s4fB1 THR 539 H 0.05 0.23 0.20 -0.55 8.28 8.21 1s4fB1 THR 539 HA 0.05 0.10 0.56 -0.75 4.39 4.35 1s4fB1 THR 539 HB 0.03 0.20 -0.02 -0.04 4.32 4.48 1s4fB1 THR 539 HG23 0.01 0.02 0.05 -0.04 1.22 1.25 1s4fB1 ALA 540 H 0.05 -0.04 -0.07 -0.55 8.40 7.80 1s4fB1 ALA 540 HA 0.01 0.37 0.42 -0.75 4.34 4.39 1s4fB1 ALA 540 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1s4fB1 TYR 541 H 0.17 0.00 -0.36 -0.55 8.29 7.55 1s4fB1 TYR 541 HA 0.02 0.01 0.41 -0.75 4.56 4.25 1s4fB1 TYR 541 HB2 0.05 -0.13 0.09 -0.04 3.06 3.03 1s4fB1 TYR 541 HB3 0.04 0.16 0.08 -0.04 2.98 3.22 1s4fB1 TYR 541 HD2 0.06 -0.07 -0.08 -0.04 7.15 7.01 1s4fB1 TYR 541 HE2 0.02 0.48 -0.06 -0.04 6.85 7.25 1s4fB1 GLU 542 H 0.13 0.36 -0.07 -0.55 8.60 8.47 1s4fB1 GLU 542 HA -0.13 0.09 0.34 -0.75 4.29 3.84 1s4fB1 GLU 542 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 1s4fB1 GLU 542 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 1s4fB1 GLU 542 HG2 0.15 0.06 0.06 -0.04 2.34 2.56 1s4fB1 GLU 542 HG3 0.13 0.21 0.07 -0.04 2.34 2.71 1s4fB1 LYS 543 H 0.01 0.52 -0.43 -0.55 8.42 7.97 1s4fB1 LYS 543 HA 0.06 0.06 0.43 -0.75 4.32 4.11 1s4fB1 LYS 543 HB2 0.05 0.16 0.19 -0.04 1.87 2.22 1s4fB1 LYS 543 HB3 0.13 -0.04 -0.00 -0.04 1.79 1.84 1s4fB1 LYS 543 HG2 0.09 -0.10 -0.03 -0.04 1.46 1.39 1s4fB1 LYS 543 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 1s4fB1 LYS 543 HD2 0.06 0.34 0.02 -0.04 1.69 2.07 1s4fB1 LYS 543 HD3 0.05 -0.18 -0.05 -0.04 1.68 1.47 1s4fB1 LYS 543 HE2 0.12 -0.13 -0.08 -0.04 2.99 2.86 1s4fB1 LYS 543 HE3 0.19 -0.14 -0.00 -0.04 2.99 3.00 1s4fB1 ALA 544 H -0.04 0.38 -0.08 -0.55 8.40 8.12 1s4fB1 ALA 544 HA 0.17 0.03 0.55 -0.75 4.34 4.34 1s4fB1 ALA 544 HB3 -0.03 -0.01 0.22 -0.04 1.41 1.55 1s4fB1 VAL 545 H -0.16 0.38 -0.32 -0.55 8.24 7.58 1s4fB1 VAL 545 HA 0.03 0.00 0.61 -0.75 4.13 4.03 1s4fB1 VAL 545 HB -0.20 0.14 0.16 -0.04 2.12 2.18 1s4fB1 VAL 545 HG13 -0.21 0.01 -0.04 -0.04 0.97 0.70 1s4fB1 VAL 545 HG23 -0.62 0.05 -0.06 -0.04 0.95 0.28 1s4fB1 ALA 546 H 0.02 0.53 -0.04 -0.55 8.40 8.36 1s4fB1 ALA 546 HA 0.02 0.00 0.38 -0.75 4.34 3.99 1s4fB1 ALA 546 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 1s4fB1 PHE 547 H 0.31 0.53 -0.21 -0.55 8.34 8.42 1s4fB1 PHE 547 HA 0.11 0.01 0.37 -0.75 4.62 4.36 1s4fB1 PHE 547 HB2 0.33 0.05 0.05 -0.04 3.15 3.54 1s4fB1 PHE 547 HB3 0.26 0.13 0.07 -0.04 3.06 3.48 1s4fB1 PHE 547 HD2 0.14 0.05 -0.27 -0.04 7.28 7.16 1s4fB1 PHE 547 HE2 0.05 0.07 -0.20 -0.04 7.38 7.25 1s4fB1 PHE 547 HZ -0.01 -0.03 -0.22 -0.04 7.32 7.01 1s4fB1 SER 548 H 0.26 0.45 -0.28 -0.55 8.46 8.34 1s4fB1 SER 548 HA -0.05 0.02 0.32 -0.75 4.49 4.03 1s4fB1 SER 548 HB2 0.30 0.11 0.25 -0.04 3.95 4.57 1s4fB1 SER 548 HB3 0.26 -0.04 0.04 -0.04 3.93 4.15 1s4fB1 PHE 549 H 0.45 0.64 -0.25 -0.55 8.34 8.63 1s4fB1 PHE 549 HA 0.17 0.05 0.41 -0.75 4.62 4.50 1s4fB1 PHE 549 HB2 0.06 0.14 0.07 -0.04 3.15 3.38 1s4fB1 PHE 549 HB3 0.11 -0.09 -0.04 -0.04 3.06 3.00 1s4fB1 PHE 549 HD2 0.04 0.04 -0.01 -0.04 7.28 7.30 1s4fB1 PHE 549 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1s4fB1 PHE 549 HZ 0.08 0.03 -0.27 -0.04 7.32 7.12 1s4fB1 LEU 550 H 0.08 0.40 -0.50 -0.55 8.37 7.79 1s4fB1 LEU 550 HA 0.08 0.00 0.43 -0.75 4.35 4.11 1s4fB1 LEU 550 HB2 0.08 0.18 0.21 -0.04 1.64 2.07 1s4fB1 LEU 550 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.61 1s4fB1 LEU 550 HG 0.08 0.03 -0.10 -0.04 1.64 1.61 1s4fB1 LEU 550 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 1s4fB1 LEU 550 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1s4fB1 LEU 551 H -0.28 0.55 -0.07 -0.55 8.37 8.01 1s4fB1 LEU 551 HA -0.33 0.02 0.33 -0.75 4.35 3.62 1s4fB1 LEU 551 HB2 -0.54 0.14 0.01 -0.04 1.64 1.21 1s4fB1 LEU 551 HB3 -0.65 -0.03 0.08 -0.04 1.64 1.00 1s4fB1 LEU 551 HG -1.17 0.13 -0.02 -0.04 1.64 0.54 1s4fB1 LEU 551 HD13 -0.95 -0.01 -0.11 -0.04 0.93 -0.19 1s4fB1 LEU 551 HD23 -0.41 -0.03 -0.07 -0.04 0.89 0.34 1s4fB1 MET 552 H -0.10 0.03 -1.11 -0.55 8.47 6.75 1s4fB1 MET 552 HA -0.11 0.17 0.98 -0.75 4.52 4.81 1s4fB1 MET 552 HB2 -0.24 0.15 -0.05 -0.04 2.15 1.98 1s4fB1 MET 552 HB3 -1.01 -0.01 -0.11 -0.04 2.03 0.86 1s4fB1 MET 552 HG2 0.00 0.04 -0.10 -0.04 2.63 2.53 1s4fB1 MET 552 HG3 -0.11 0.01 -0.08 -0.04 2.56 2.34 1s4fB1 MET 552 HE3 -0.21 -0.03 -0.09 -0.04 2.10 1.74 1s4fB1 TYR 553 H -0.01 0.51 0.07 -0.55 8.29 8.30 1s4fB1 TYR 553 HA -0.24 0.24 0.97 -0.75 4.56 4.77 1s4fB1 TYR 553 HB2 -0.17 0.10 0.07 -0.04 3.06 3.02 1s4fB1 TYR 553 HB3 -0.68 -0.15 0.19 -0.04 2.98 2.30 1s4fB1 TYR 553 HD2 0.25 0.02 0.02 -0.04 7.15 7.40 1s4fB1 TYR 553 HE2 -0.04 0.00 -0.13 -0.04 6.85 6.65 1s4fB1 SER 554 H 0.05 0.39 -0.01 -0.55 8.46 8.34 1s4fB1 SER 554 HA -0.04 0.02 0.36 -0.75 4.49 4.08 1s4fB1 SER 554 HB2 0.10 -0.03 0.02 -0.04 3.95 4.00 1s4fB1 SER 554 HB3 0.24 0.16 0.13 -0.04 3.93 4.42 1s4fB1 TRP 555 H -0.11 0.06 -0.76 -0.55 7.97 6.61 1s4fB1 TRP 555 HA -0.03 0.10 0.30 -0.75 4.62 4.24 1s4fB1 TRP 555 HB2 -0.00 -0.03 -0.09 -0.04 3.23 3.06 1s4fB1 TRP 555 HB3 0.01 0.01 -0.11 -0.04 3.23 3.09 1s4fB1 TRP 555 HD1 0.04 0.01 -0.15 -0.04 7.22 7.08 1s4fB1 TRP 555 HE1 0.15 0.44 0.20 -0.04 10.20 10.95 1s4fB1 TRP 555 HE3 0.03 -0.03 -0.46 -0.04 7.59 7.09 1s4fB1 TRP 555 HZ2 0.32 -0.03 0.14 -0.04 7.44 7.83 1s4fB1 TRP 555 HZ3 0.01 -0.03 -0.07 -0.04 7.13 6.99 1s4fB1 TRP 555 HH2 0.03 0.18 0.08 -0.04 7.19 7.45 1s4fB1 ASN 556 H -0.87 0.70 -0.28 -0.55 8.53 7.53 1s4fB1 ASN 556 HA -0.20 0.13 0.67 -0.75 4.76 4.60 1s4fB1 ASN 556 HB2 -2.03 0.03 0.06 -0.04 2.88 0.90 1s4fB1 ASN 556 HB3 -0.71 0.09 0.19 -0.04 2.79 2.32 1s4fB1 ASN 556 HD21 -0.19 -0.05 0.02 -0.04 7.03 6.77 1s4fB1 ASN 556 HD22 -0.45 0.09 0.02 -0.04 7.74 7.36 1s4fB1 PRO 557 HA -0.03 0.14 0.33 -0.51 4.44 4.37 1s4fB1 PRO 557 HB2 0.04 -0.06 0.07 -0.04 2.28 2.29 1s4fB1 PRO 557 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1s4fB1 PRO 557 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 1s4fB1 PRO 557 HG3 0.04 0.13 0.02 -0.04 2.03 2.18 1s4fB1 PRO 557 HD2 0.03 0.00 0.18 -0.04 3.68 3.86 1s4fB1 PRO 557 HD3 0.07 0.47 0.31 -0.04 3.65 4.46 1s4fB1 LEU 558 H 0.01 0.13 -0.12 -0.55 8.37 7.84 1s4fB1 LEU 558 HA 0.03 0.10 0.32 -0.75 4.35 4.05 1s4fB1 LEU 558 HB2 0.10 -0.00 0.07 -0.04 1.64 1.77 1s4fB1 LEU 558 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.58 1s4fB1 LEU 558 HG 0.20 -0.00 -0.06 -0.04 1.64 1.73 1s4fB1 LEU 558 HD13 0.34 0.01 -0.09 -0.04 0.93 1.14 1s4fB1 LEU 558 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 1s4fB1 VAL 559 H -0.12 0.07 -0.20 -0.55 8.24 7.44 1s4fB1 VAL 559 HA -0.07 0.04 0.28 -0.75 4.13 3.63 1s4fB1 VAL 559 HB -0.22 0.20 0.02 -0.04 2.12 2.09 1s4fB1 VAL 559 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 1s4fB1 VAL 559 HG23 -0.23 -0.03 0.01 -0.04 0.95 0.66 1s4fB1 ARG 560 H -0.11 0.68 -0.27 -0.55 8.46 8.21 1s4fB1 ARG 560 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 1s4fB1 ARG 560 HB2 -0.08 0.08 0.03 -0.04 1.90 1.89 1s4fB1 ARG 560 HB3 -0.06 0.07 0.09 -0.04 1.80 1.86 1s4fB1 ARG 560 HG2 -0.05 -0.07 -0.29 -0.04 1.67 1.23 1s4fB1 ARG 560 HG3 -0.04 -0.08 -0.00 -0.04 1.67 1.50 1s4fB1 ARG 560 HD2 -0.07 -0.05 -0.10 -0.04 3.22 2.95 1s4fB1 ARG 560 HD3 -0.05 0.26 0.02 -0.04 3.22 3.42 1s4fB1 ARG 561 H -0.03 0.72 -0.07 -0.55 8.46 8.52 1s4fB1 ARG 561 HA -0.03 0.02 0.46 -0.75 4.34 4.03 1s4fB1 ARG 561 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 1s4fB1 ARG 561 HB3 -0.02 0.00 -0.00 -0.04 1.80 1.74 1s4fB1 ARG 561 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 1s4fB1 ARG 561 HG3 -0.02 0.05 0.03 -0.04 1.67 1.69 1s4fB1 ARG 561 HD2 0.00 -0.03 -0.15 -0.04 3.22 3.00 1s4fB1 ARG 561 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.11 1s4fB1 ILE 562 H -0.03 0.45 -0.34 -0.55 8.25 7.78 1s4fB1 ILE 562 HA -0.02 0.05 0.50 -0.75 4.18 3.95 1s4fB1 ILE 562 HB -0.04 0.13 0.10 -0.04 1.89 2.03 1s4fB1 ILE 562 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 1s4fB1 ILE 562 HG13 -0.01 0.24 -0.03 -0.04 1.21 1.37 1s4fB1 ILE 562 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.72 1s4fB1 ILE 562 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.68 1s4fB1 CYS 563 H -0.01 0.54 -0.12 -0.55 8.50 8.35 1s4fB1 CYS 563 HA 0.00 -0.02 0.42 -0.75 4.58 4.23 1s4fB1 CYS 563 HB2 0.02 0.12 0.10 -0.04 2.97 3.17 1s4fB1 CYS 563 HB3 0.07 0.01 -0.06 -0.04 2.97 2.94 1s4fB1 LEU 564 H -0.02 0.50 -0.24 -0.55 8.37 8.06 1s4fB1 LEU 564 HA -0.03 0.03 0.32 -0.75 4.35 3.92 1s4fB1 LEU 564 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 1s4fB1 LEU 564 HB3 -0.06 -0.04 -0.09 -0.04 1.64 1.41 1s4fB1 LEU 564 HG -0.04 0.27 0.00 -0.04 1.64 1.84 1s4fB1 LEU 564 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 1s4fB1 LEU 564 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.66 1s4fB1 LEU 565 H -0.03 0.50 -0.26 -0.55 8.37 8.03 1s4fB1 LEU 565 HA -0.05 0.03 0.41 -0.75 4.35 3.98 1s4fB1 LEU 565 HB2 -0.03 0.06 0.17 -0.04 1.64 1.80 1s4fB1 LEU 565 HB3 -0.04 -0.07 0.02 -0.04 1.64 1.50 1s4fB1 LEU 565 HG -0.04 0.28 0.14 -0.04 1.64 1.97 1s4fB1 LEU 565 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1s4fB1 LEU 565 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.69 1s4fB1 VAL 566 H -0.02 0.59 -0.21 -0.55 8.24 8.06 1s4fB1 VAL 566 HA -0.02 -0.05 0.36 -0.75 4.13 3.68 1s4fB1 VAL 566 HB 0.00 0.13 0.06 -0.04 2.12 2.28 1s4fB1 VAL 566 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1s4fB1 VAL 566 HG23 -0.03 0.09 0.01 -0.04 0.95 0.98 1s4fB1 LEU 567 H -0.00 0.32 -0.56 -0.55 8.37 7.58 1s4fB1 LEU 567 HA 0.04 0.11 0.61 -0.75 4.35 4.35 1s4fB1 LEU 567 HB2 -0.02 0.06 0.08 -0.04 1.64 1.71 1s4fB1 LEU 567 HB3 -0.04 -0.09 0.06 -0.04 1.64 1.53 1s4fB1 LEU 567 HG 0.07 0.09 -0.05 -0.04 1.64 1.71 1s4fB1 LEU 567 HD13 0.06 -0.06 -0.22 -0.04 0.93 0.67 1s4fB1 LEU 567 HD23 0.14 -0.00 0.01 -0.04 0.89 0.99 1s4fB1 SER 568 H -0.03 0.33 -0.40 -0.55 8.46 7.81 1s4fB1 SER 568 HA -0.00 -0.03 0.47 -0.75 4.49 4.18 1s4fB1 SER 568 HB2 -0.06 0.15 0.15 -0.04 3.95 4.15 1s4fB1 SER 568 HB3 -0.09 -0.09 0.01 -0.04 3.93 3.71 1s4fB1 GLN 569 H -0.02 0.24 -0.21 -0.55 8.47 7.94 1s4fB1 GLN 569 HA -0.02 -0.06 0.43 -0.75 4.36 3.96 1s4fB1 GLN 569 HB2 -0.01 0.16 0.09 -0.04 2.15 2.35 1s4fB1 GLN 569 HB3 -0.01 -0.11 0.01 -0.04 2.02 1.86 1s4fB1 GLN 569 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.31 1s4fB1 GLN 569 HG3 -0.04 0.19 0.08 -0.04 2.39 2.59 1s4fB1 GLN 569 HE21 -0.06 -0.08 -0.01 -0.04 6.97 6.78 1s4fB1 GLN 569 HE22 -0.05 0.07 -0.04 -0.04 7.69 7.63 1s4fB1 GLN 570 H 0.01 0.05 0.17 -0.55 8.47 8.15 1s4fB1 GLN 570 HA 0.03 -0.04 0.43 -0.75 4.36 4.02 1s4fB1 GLN 570 HB2 0.02 0.13 -0.13 -0.04 2.15 2.13 1s4fB1 GLN 570 HB3 0.03 -0.12 0.20 -0.04 2.02 2.08 1s4fB1 GLN 570 HG2 0.02 0.01 0.10 -0.04 2.40 2.48 1s4fB1 GLN 570 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 1s4fB1 GLN 570 HE21 0.01 -0.09 0.03 -0.04 6.97 6.87 1s4fB1 GLN 570 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 1s4fB1 PRO 571 HA 0.07 0.24 0.38 -0.51 4.44 4.62 1s4fB1 PRO 571 HB2 0.09 -0.09 0.02 -0.04 2.28 2.27 1s4fB1 PRO 571 HB3 0.09 0.01 0.11 -0.04 2.02 2.19 1s4fB1 PRO 571 HG2 0.13 -0.07 0.10 -0.04 2.03 2.16 1s4fB1 PRO 571 HG3 0.07 0.31 -0.00 -0.04 2.03 2.37 1s4fB1 PRO 571 HD2 0.07 -0.04 0.18 -0.04 3.68 3.85 1s4fB1 PRO 571 HD3 0.04 0.07 0.03 -0.04 3.65 3.75 1s4fB1 GLU 572 H 0.05 -0.06 -0.33 -0.55 8.60 7.72 1s4fB1 GLU 572 HA 0.05 0.17 0.67 -0.75 4.29 4.44 1s4fB1 GLU 572 HB2 0.04 -0.08 0.05 -0.04 2.09 2.06 1s4fB1 GLU 572 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1s4fB1 GLU 572 HG2 0.05 0.06 -0.06 -0.04 2.34 2.34 1s4fB1 GLU 572 HG3 0.05 -0.03 -0.00 -0.04 2.34 2.32 1s4fB1 THR 573 H 0.04 -0.00 -0.09 -0.55 8.28 7.68 1s4fB1 THR 573 HA 0.02 -0.07 0.42 -0.75 4.39 4.01 1s4fB1 THR 573 HB 0.01 -0.10 0.10 -0.04 4.32 4.29 1s4fB1 THR 573 HG23 0.03 -0.01 0.09 -0.04 1.22 1.29 1s4fB1 ASP 574 H -0.01 -0.04 0.20 -0.55 8.40 8.01 1s4fB1 ASP 574 HA -0.01 0.18 0.46 -0.75 4.63 4.51 1s4fB1 ASP 574 HB2 -0.06 -0.14 0.11 -0.04 2.71 2.58 1s4fB1 ASP 574 HB3 -0.11 0.13 0.18 -0.04 2.70 2.86 1s4fB1 PRO 575 HA -0.10 0.13 0.72 -0.51 4.44 4.69 1s4fB1 PRO 575 HB2 -0.28 0.01 0.15 -0.04 2.28 2.12 1s4fB1 PRO 575 HB3 -0.59 0.08 0.09 -0.04 2.02 1.56 1s4fB1 PRO 575 HG2 -0.36 0.01 -0.00 -0.04 2.03 1.63 1s4fB1 PRO 575 HG3 -1.43 -0.09 0.22 -0.04 2.03 0.68 1s4fB1 PRO 575 HD2 -0.25 0.04 0.28 -0.04 3.68 3.71 1s4fB1 PRO 575 HD3 -0.44 0.22 0.25 -0.04 3.65 3.63 1s4fB1 SER 576 H -0.06 0.48 0.17 -0.55 8.46 8.50 1s4fB1 SER 576 HA -0.16 0.11 0.48 -0.75 4.49 4.17 1s4fB1 SER 576 HB2 0.06 -0.13 -0.30 -0.04 3.95 3.53 1s4fB1 SER 576 HB3 0.06 0.12 -0.05 -0.04 3.93 4.02 1s4fB1 LYS 577 H -0.42 0.14 0.10 -0.55 8.42 7.68 1s4fB1 LYS 577 HA -0.25 0.28 0.76 -0.75 4.32 4.35 1s4fB1 LYS 577 HB2 -0.37 -0.03 0.04 -0.04 1.87 1.47 1s4fB1 LYS 577 HB3 -0.32 0.09 0.13 -0.04 1.79 1.65 1s4fB1 LYS 577 HG2 -1.42 0.09 -0.16 -0.04 1.46 -0.07 1s4fB1 LYS 577 HG3 -0.51 -0.04 -0.06 -0.04 1.46 0.81 1s4fB1 LYS 577 HD2 -0.26 -0.03 -0.02 -0.04 1.69 1.34 1s4fB1 LYS 577 HD3 -0.48 0.06 -0.05 -0.04 1.68 1.17 1s4fB1 LYS 577 HE2 -0.23 -0.05 -0.02 -0.04 2.99 2.65 1s4fB1 LYS 577 HE3 -0.16 0.00 -0.03 -0.04 2.99 2.76 1s4fB1 HIS 578 H -0.02 -0.00 -0.33 -0.55 8.41 7.51 1s4fB1 HIS 578 HA 0.06 0.22 0.81 -0.75 4.63 4.96 1s4fB1 HIS 578 HB2 0.22 -0.06 0.06 -0.04 3.26 3.44 1s4fB1 HIS 578 HB3 0.07 0.01 0.18 -0.04 3.20 3.41 1s4fB1 HIS 578 HD2 -0.00 -0.08 -0.00 -0.04 6.97 6.84 1s4fB1 HIS 578 HE1 -0.01 0.08 -0.06 -0.04 7.75 7.71 1s4fB1 ALA 579 H 0.12 0.20 -0.53 -0.55 8.40 7.65 1s4fB1 ALA 579 HA -0.11 0.24 0.83 -0.75 4.34 4.54 1s4fB1 ALA 579 HB3 -0.02 0.05 -0.10 -0.04 1.41 1.30 1s4fB1 THR 580 H -0.04 0.17 0.14 -0.55 8.28 8.00 1s4fB1 THR 580 HA -0.22 0.20 0.44 -0.75 4.39 4.05 1s4fB1 THR 580 HB 0.06 -0.00 0.03 -0.04 4.32 4.37 1s4fB1 THR 580 HG23 -0.29 0.02 0.05 -0.04 1.22 0.96 1s4fB1 TYR 581 H 0.19 0.16 -0.08 -0.55 8.29 8.01 1s4fB1 TYR 581 HA 0.07 0.19 0.66 -0.75 4.56 4.72 1s4fB1 TYR 581 HB2 0.10 -0.11 -0.17 -0.04 3.06 2.84 1s4fB1 TYR 581 HB3 0.16 0.09 0.06 -0.04 2.98 3.25 1s4fB1 TYR 581 HD2 0.01 -0.09 -0.21 -0.04 7.15 6.82 1s4fB1 TYR 581 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.77 1s4fB1 TYR 582 H -0.01 0.66 0.29 -0.55 8.29 8.68 1s4fB1 TYR 582 HA 0.12 0.10 0.74 -0.75 4.56 4.76 1s4fB1 TYR 582 HB2 -0.19 -0.01 0.01 -0.04 3.06 2.82 1s4fB1 TYR 582 HB3 -0.01 0.08 -0.00 -0.04 2.98 3.00 1s4fB1 TYR 582 HD2 -0.05 -0.01 -0.32 -0.04 7.15 6.73 1s4fB1 TYR 582 HE2 0.01 0.07 -0.18 -0.04 6.85 6.71 1s4fB1 TYR 583 H -0.67 0.21 0.14 -0.55 8.29 7.42 1s4fB1 TYR 583 HA -0.14 0.28 1.09 -0.75 4.56 5.03 1s4fB1 TYR 583 HB2 -0.43 0.02 -0.28 -0.04 3.06 2.33 1s4fB1 TYR 583 HB3 -1.76 -0.02 -0.22 -0.04 2.98 0.93 1s4fB1 TYR 583 HD2 -0.70 0.01 -0.33 -0.04 7.15 6.09 1s4fB1 TYR 583 HE2 -0.05 0.09 -0.00 -0.04 6.85 6.85 1s4fB1 LYS 584 H 0.17 0.66 0.25 -0.55 8.42 8.94 1s4fB1 LYS 584 HA 0.14 0.13 0.83 -0.75 4.32 4.67 1s4fB1 LYS 584 HB2 0.15 0.07 0.09 -0.04 1.87 2.14 1s4fB1 LYS 584 HB3 0.15 -0.05 0.04 -0.04 1.79 1.90 1s4fB1 LYS 584 HG2 0.08 -0.02 0.03 -0.04 1.46 1.51 1s4fB1 LYS 584 HG3 0.14 0.02 -0.02 -0.04 1.46 1.56 1s4fB1 LYS 584 HD2 0.08 0.03 -0.05 -0.04 1.69 1.71 1s4fB1 LYS 584 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 1s4fB1 LYS 584 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1s4fB1 LYS 584 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1s4fB1 GLY 585 H 0.17 0.20 0.13 -0.55 8.43 8.38 1s4fB1 GLY 585 HA2 0.13 0.00 0.31 -0.51 4.01 3.94 1s4fB1 GLY 585 HA3 0.18 0.19 0.81 -0.51 4.01 4.68 1s4fB1 ASP 586 H 0.06 0.76 0.31 -0.55 8.40 8.98 1s4fB1 ASP 586 HA -0.04 0.26 0.72 -0.75 4.63 4.82 1s4fB1 ASP 586 HB2 0.05 0.03 0.07 -0.04 2.71 2.82 1s4fB1 ASP 586 HB3 0.02 0.46 0.15 -0.04 2.70 3.29 1s4fB1 PRO 587 HA -0.86 0.07 0.32 -0.51 4.44 3.46 1s4fB1 PRO 587 HB2 -0.29 -0.03 0.10 -0.04 2.28 2.02 1s4fB1 PRO 587 HB3 -0.57 0.06 0.03 -0.04 2.02 1.50 1s4fB1 PRO 587 HG2 -0.43 0.17 0.10 -0.04 2.03 1.83 1s4fB1 PRO 587 HG3 -2.16 0.09 0.07 -0.04 2.03 -0.02 1s4fB1 PRO 587 HD2 -0.19 0.06 0.24 -0.04 3.68 3.75 1s4fB1 PRO 587 HD3 -0.29 0.39 0.31 -0.04 3.65 4.03 1s4fB1 ILE 588 H -0.10 0.24 -0.05 -0.55 8.25 7.79 1s4fB1 ILE 588 HA 0.03 0.08 0.40 -0.75 4.18 3.93 1s4fB1 ILE 588 HB 0.18 -0.00 0.00 -0.04 1.89 2.03 1s4fB1 ILE 588 HG12 -0.20 0.01 0.07 -0.04 1.49 1.33 1s4fB1 ILE 588 HG13 -0.31 0.09 0.04 -0.04 1.21 0.99 1s4fB1 ILE 588 HG23 0.08 0.00 -0.01 -0.04 0.93 0.96 1s4fB1 ILE 588 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.68 1s4fB1 GLY 589 H -0.00 0.10 -0.63 -0.55 8.43 7.35 1s4fB1 GLY 589 HA2 -0.00 0.02 0.42 -0.51 4.01 3.93 1s4fB1 GLY 589 HA3 -0.03 0.35 0.21 -0.51 4.01 4.02 1s4fB1 ALA 590 H -0.02 0.39 -0.30 -0.55 8.40 7.92 1s4fB1 ALA 590 HA -0.07 0.31 0.30 -0.75 4.34 4.12 1s4fB1 ALA 590 HB3 0.09 0.02 -0.21 -0.04 1.41 1.27 1s4fB1 TYR 591 H 0.24 0.49 -0.06 -0.55 8.29 8.41 1s4fB1 TYR 591 HA -0.05 0.03 0.34 -0.75 4.56 4.13 1s4fB1 TYR 591 HB2 0.05 0.02 0.07 -0.04 3.06 3.16 1s4fB1 TYR 591 HB3 0.02 0.08 0.10 -0.04 2.98 3.14 1s4fB1 TYR 591 HD2 -0.02 0.09 -0.28 -0.04 7.15 6.89 1s4fB1 TYR 591 HE2 0.10 0.05 -0.27 -0.04 6.85 6.69 1s4fB1 LYS 592 H 0.11 0.19 -0.65 -0.55 8.42 7.52 1s4fB1 LYS 592 HA 0.04 0.37 0.38 -0.75 4.32 4.36 1s4fB1 LYS 592 HB2 0.04 -0.12 -0.00 -0.04 1.87 1.75 1s4fB1 LYS 592 HB3 -0.03 0.27 0.03 -0.04 1.79 2.02 1s4fB1 LYS 592 HG2 -0.05 -0.06 -0.13 -0.04 1.46 1.19 1s4fB1 LYS 592 HG3 -0.08 0.05 -0.35 -0.04 1.46 1.04 1s4fB1 LYS 592 HD2 -0.06 0.01 -0.40 -0.04 1.69 1.19 1s4fB1 LYS 592 HD3 -0.02 -0.14 -0.52 -0.04 1.68 0.96 1s4fB1 LYS 592 HE2 -0.05 -0.04 -0.13 -0.04 2.99 2.73 1s4fB1 LYS 592 HE3 -0.07 0.04 -0.15 -0.04 2.99 2.77 1s4fB1 ASP 593 H -0.08 0.17 -0.22 -0.55 8.40 7.71 1s4fB1 ASP 593 HA -0.13 0.02 0.45 -0.75 4.63 4.22 1s4fB1 ASP 593 HB2 -0.28 0.34 0.39 -0.04 2.71 3.12 1s4fB1 ASP 593 HB3 -0.08 -0.05 0.26 -0.04 2.70 2.79 1s4fB1 VAL 594 H -0.19 0.32 -0.16 -0.55 8.24 7.66 1s4fB1 VAL 594 HA -0.14 0.28 1.14 -0.75 4.13 4.65 1s4fB1 VAL 594 HB -0.41 -0.01 0.04 -0.04 2.12 1.69 1s4fB1 VAL 594 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.75 1s4fB1 VAL 594 HG23 -0.62 0.02 -0.07 -0.04 0.95 0.24 1s4fB1 ILE 595 H -0.38 0.59 0.11 -0.55 8.25 8.03 1s4fB1 ILE 595 HA -0.41 0.14 0.60 -0.75 4.18 3.76 1s4fB1 ILE 595 HB -0.56 0.17 0.09 -0.04 1.89 1.55 1s4fB1 ILE 595 HG12 -1.01 0.03 0.14 -0.04 1.49 0.61 1s4fB1 ILE 595 HG13 -1.66 -0.09 0.01 -0.04 1.21 -0.58 1s4fB1 ILE 595 HG23 -0.11 -0.03 -0.01 -0.04 0.93 0.73 1s4fB1 ILE 595 HD13 -0.76 0.03 -0.06 -0.04 0.88 0.05 1s4fB1 GLY 596 H -0.18 0.28 -0.41 -0.55 8.43 7.58 1s4fB1 GLY 596 HA2 -0.12 0.05 0.26 -0.51 4.01 3.69 1s4fB1 GLY 596 HA3 -0.15 0.06 0.40 -0.51 4.01 3.81 1s4fB1 ARG 597 H -0.18 0.12 -0.71 -0.55 8.46 7.14 1s4fB1 ARG 597 HA -0.22 0.15 0.73 -0.75 4.34 4.24 1s4fB1 ARG 597 HB2 -0.75 0.03 -0.19 -0.04 1.90 0.95 1s4fB1 ARG 597 HB3 -0.66 -0.10 -0.00 -0.04 1.80 1.00 1s4fB1 ARG 597 HG2 -0.53 0.14 -0.20 -0.04 1.67 1.04 1s4fB1 ARG 597 HG3 -0.83 0.12 -0.25 -0.04 1.67 0.67 1s4fB1 ARG 597 HD2 -3.90 -0.01 -0.13 -0.04 3.22 -0.86 1s4fB1 ARG 597 HD3 -0.95 -0.09 -0.05 -0.04 3.22 2.10 1s4fB1 ASN 598 H -0.04 0.13 0.08 -0.55 8.53 8.16 1s4fB1 ASN 598 HA 0.11 0.19 0.72 -0.75 4.76 5.03 1s4fB1 ASN 598 HB2 0.02 0.02 0.09 -0.04 2.88 2.97 1s4fB1 ASN 598 HB3 0.04 -0.10 -0.03 -0.04 2.79 2.66 1s4fB1 ASN 598 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.97 1s4fB1 ASN 598 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 1s4fB1 LEU 599 H -0.11 0.21 0.11 -0.55 8.37 8.04 1s4fB1 LEU 599 HA -0.27 0.09 0.25 -0.75 4.35 3.67 1s4fB1 LEU 599 HB2 -0.56 -0.01 0.13 -0.04 1.64 1.16 1s4fB1 LEU 599 HB3 -0.19 0.00 0.04 -0.04 1.64 1.45 1s4fB1 LEU 599 HG -0.78 0.00 -0.02 -0.04 1.64 0.81 1s4fB1 LEU 599 HD13 -0.23 -0.01 -0.08 -0.04 0.93 0.57 1s4fB1 LEU 599 HD23 -0.12 0.03 -0.14 -0.04 0.89 0.62 1s4fB1 SER 600 H 0.02 0.01 -0.20 -0.55 8.46 7.75 1s4fB1 SER 600 HA 0.03 0.25 0.37 -0.75 4.49 4.39 1s4fB1 SER 600 HB2 0.06 -0.03 -0.06 -0.04 3.95 3.88 1s4fB1 SER 600 HB3 0.05 0.05 0.01 -0.04 3.93 4.00 1s4fB1 GLU 601 H 0.18 0.36 -0.53 -0.55 8.60 8.07 1s4fB1 GLU 601 HA 0.17 0.12 0.59 -0.75 4.29 4.42 1s4fB1 GLU 601 HB2 0.40 0.21 0.06 -0.04 2.09 2.71 1s4fB1 GLU 601 HB3 0.39 -0.26 0.18 -0.04 1.99 2.26 1s4fB1 GLU 601 HG2 0.10 0.01 -0.00 -0.04 2.34 2.41 1s4fB1 GLU 601 HG3 0.10 -0.06 -0.05 -0.04 2.34 2.30 1s4fB1 LEU 602 H 0.18 0.71 -0.16 -0.55 8.37 8.55 1s4fB1 LEU 602 HA -0.68 -0.03 0.42 -0.75 4.35 3.30 1s4fB1 LEU 602 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 1s4fB1 LEU 602 HB3 -0.07 0.05 0.18 -0.04 1.64 1.76 1s4fB1 LEU 602 HG -0.09 0.09 -0.14 -0.04 1.64 1.47 1s4fB1 LEU 602 HD13 -0.32 -0.02 -0.27 -0.04 0.93 0.28 1s4fB1 LEU 602 HD23 -0.33 -0.03 -0.20 -0.04 0.89 0.28 1s4fB1 LYS 603 H -0.12 0.32 0.44 -0.55 8.42 8.50 1s4fB1 LYS 603 HA -0.01 0.06 0.55 -0.75 4.32 4.17 1s4fB1 LYS 603 HB2 0.04 -0.05 -0.02 -0.04 1.87 1.80 1s4fB1 LYS 603 HB3 -0.02 0.15 -0.04 -0.04 1.79 1.84 1s4fB1 LYS 603 HG2 -0.00 -0.05 -0.21 -0.04 1.46 1.16 1s4fB1 LYS 603 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 1s4fB1 LYS 603 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.69 1s4fB1 LYS 603 HD3 0.03 0.02 -0.12 -0.04 1.68 1.56 1s4fB1 LYS 603 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1s4fB1 LYS 603 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1s4fB1 ARG 604 H -0.15 0.51 0.28 -0.55 8.46 8.55 1s4fB1 ARG 604 HA -0.02 0.21 0.91 -0.75 4.34 4.69 1s4fB1 ARG 604 HB2 -0.02 0.02 -0.18 -0.04 1.90 1.68 1s4fB1 ARG 604 HB3 -0.04 -0.08 -0.07 -0.04 1.80 1.57 1s4fB1 ARG 604 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.56 1s4fB1 ARG 604 HG3 0.03 -0.09 0.16 -0.04 1.67 1.73 1s4fB1 ARG 604 HD2 0.01 -0.04 0.02 -0.04 3.22 3.18 1s4fB1 ARG 604 HD3 0.01 0.18 0.03 -0.04 3.22 3.39 1s4fB1 THR 605 H 0.04 0.20 0.17 -0.55 8.28 8.13 1s4fB1 THR 605 HA -0.02 0.35 1.11 -0.75 4.39 5.08 1s4fB1 THR 605 HB 0.11 -0.07 0.05 -0.04 4.32 4.36 1s4fB1 THR 605 HG23 0.17 0.02 -0.13 -0.04 1.22 1.24 1s4fB1 GLY 606 H -0.01 0.72 0.22 -0.55 8.43 8.82 1s4fB1 GLY 606 HA2 0.04 0.03 0.38 -0.51 4.01 3.95 1s4fB1 GLY 606 HA3 0.00 0.00 0.46 -0.51 4.01 3.96 1s4fB1 PHE 607 H 0.20 0.19 0.35 -0.55 8.34 8.53 1s4fB1 PHE 607 HA 0.04 0.09 0.39 -0.75 4.62 4.38 1s4fB1 PHE 607 HB2 0.02 0.09 0.20 -0.04 3.15 3.42 1s4fB1 PHE 607 HB3 0.01 -0.07 0.14 -0.04 3.06 3.11 1s4fB1 PHE 607 HD2 0.03 0.00 -0.04 -0.04 7.28 7.23 1s4fB1 PHE 607 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 1s4fB1 PHE 607 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1s4fB1 GLU 608 H 0.14 0.08 -0.19 -0.55 8.60 8.09 1s4fB1 GLU 608 HA -0.07 0.11 0.46 -0.75 4.29 4.04 1s4fB1 GLU 608 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1s4fB1 GLU 608 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1s4fB1 GLU 608 HG2 0.16 -0.05 0.05 -0.04 2.34 2.46 1s4fB1 GLU 608 HG3 0.08 0.06 0.02 -0.04 2.34 2.45 1s4fB1 LYS 609 H -0.03 0.10 -0.09 -0.55 8.42 7.85 1s4fB1 LYS 609 HA -0.08 0.06 0.42 -0.75 4.32 3.97 1s4fB1 LYS 609 HB2 -0.09 -0.03 0.15 -0.04 1.87 1.86 1s4fB1 LYS 609 HB3 -0.09 0.04 0.15 -0.04 1.79 1.85 1s4fB1 LYS 609 HG2 -0.24 0.10 0.03 -0.04 1.46 1.31 1s4fB1 LYS 609 HG3 -0.19 -0.06 -0.17 -0.04 1.46 0.99 1s4fB1 LYS 609 HD2 -0.13 -0.11 0.01 -0.04 1.69 1.42 1s4fB1 LYS 609 HD3 -0.16 -0.03 0.03 -0.04 1.68 1.48 1s4fB1 LYS 609 HE2 -0.29 0.27 -0.20 -0.04 2.99 2.72 1s4fB1 LYS 609 HE3 -0.20 -0.14 -0.16 -0.04 2.99 2.45 1s4fB1 LEU 610 H -0.03 0.77 -0.12 -0.55 8.37 8.44 1s4fB1 LEU 610 HA 0.13 0.03 0.34 -0.75 4.35 4.10 1s4fB1 LEU 610 HB2 0.10 0.02 -0.09 -0.04 1.64 1.63 1s4fB1 LEU 610 HB3 -0.03 0.08 -0.02 -0.04 1.64 1.63 1s4fB1 LEU 610 HG 0.16 0.05 -0.02 -0.04 1.64 1.78 1s4fB1 LEU 610 HD13 0.04 -0.02 -0.21 -0.04 0.93 0.71 1s4fB1 LEU 610 HD23 0.34 -0.03 0.03 -0.04 0.89 1.19 1s4fB1 ALA 611 H -0.19 0.45 -0.30 -0.55 8.40 7.81 1s4fB1 ALA 611 HA -0.10 0.02 0.41 -0.75 4.34 3.91 1s4fB1 ALA 611 HB3 -0.29 0.04 0.13 -0.04 1.41 1.24 1s4fB1 ASN 612 H -0.08 0.63 0.02 -0.55 8.53 8.55 1s4fB1 ASN 612 HA -0.04 -0.00 0.42 -0.75 4.76 4.38 1s4fB1 ASN 612 HB2 -0.05 0.04 0.14 -0.04 2.88 2.97 1s4fB1 ASN 612 HB3 -0.06 0.10 0.13 -0.04 2.79 2.92 1s4fB1 ASN 612 HD21 -0.04 -0.00 0.00 -0.04 7.03 6.96 1s4fB1 ASN 612 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 1s4fB1 LEU 613 H -0.03 0.64 -0.34 -0.55 8.37 8.09 1s4fB1 LEU 613 HA -0.01 -0.04 0.41 -0.75 4.35 3.96 1s4fB1 LEU 613 HB2 0.11 0.15 0.12 -0.04 1.64 1.98 1s4fB1 LEU 613 HB3 0.19 -0.07 0.15 -0.04 1.64 1.87 1s4fB1 LEU 613 HG -0.07 0.16 -0.03 -0.04 1.64 1.66 1s4fB1 LEU 613 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.67 1s4fB1 LEU 613 HD23 -0.01 -0.01 -0.41 -0.04 0.89 0.42 1s4fB1 ASN 614 H -0.04 0.63 -0.56 -0.55 8.53 8.02 1s4fB1 ASN 614 HA -0.21 -0.03 0.97 -0.75 4.76 4.74 1s4fB1 ASN 614 HB2 -0.01 0.17 0.19 -0.04 2.88 3.19 1s4fB1 ASN 614 HB3 -0.10 -0.08 0.14 -0.04 2.79 2.72 1s4fB1 ASN 614 HD21 0.08 -0.11 -0.02 -0.04 7.03 6.94 1s4fB1 ASN 614 HD22 0.08 0.03 -0.07 -0.04 7.74 7.74 1s4fB1 LEU 615 H -0.06 0.49 -0.08 -0.55 8.37 8.17 1s4fB1 LEU 615 HA -0.01 0.08 0.45 -0.75 4.35 4.12 1s4fB1 LEU 615 HB2 -0.04 0.05 0.26 -0.04 1.64 1.87 1s4fB1 LEU 615 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 1s4fB1 LEU 615 HG -0.02 0.13 0.11 -0.04 1.64 1.82 1s4fB1 LEU 615 HD13 -0.02 0.01 0.08 -0.04 0.93 0.96 1s4fB1 LEU 615 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 1s4fB1 SER 616 H -0.07 0.21 0.03 -0.55 8.46 8.07 1s4fB1 SER 616 HA -0.04 0.09 0.36 -0.75 4.49 4.14 1s4fB1 SER 616 HB2 -0.09 0.08 0.01 -0.04 3.95 3.92 1s4fB1 SER 616 HB3 -0.07 0.07 0.11 -0.04 3.93 4.00 1s4fB1 LEU 617 H -0.30 0.08 -0.80 -0.55 8.37 6.81 1s4fB1 LEU 617 HA -0.38 -0.03 0.27 -0.75 4.35 3.46 1s4fB1 LEU 617 HB2 -1.02 0.45 0.13 -0.04 1.64 1.16 1s4fB1 LEU 617 HB3 -2.56 -0.03 -0.05 -0.04 1.64 -1.04 1s4fB1 LEU 617 HG -0.56 -0.16 -0.02 -0.04 1.64 0.85 1s4fB1 LEU 617 HD13 -1.44 0.00 -0.02 -0.04 0.93 -0.57 1s4fB1 LEU 617 HD23 -0.45 0.01 -0.16 -0.04 0.89 0.25 1s4fB1 SER 618 H -0.04 0.86 0.06 -0.55 8.46 8.79 1s4fB1 SER 618 HA 0.32 0.17 0.84 -0.75 4.49 5.06 1s4fB1 SER 618 HB2 0.14 0.01 0.11 -0.04 3.95 4.17 1s4fB1 SER 618 HB3 0.19 -0.01 0.06 -0.04 3.93 4.13 1s4fB1 THR 619 H 0.02 0.23 -0.05 -0.55 8.28 7.93 1s4fB1 THR 619 HA 0.05 0.09 0.47 -0.75 4.39 4.24 1s4fB1 THR 619 HB 0.01 -0.12 -0.05 -0.04 4.32 4.11 1s4fB1 THR 619 HG23 0.03 0.02 -0.14 -0.04 1.22 1.10 1s4fB1 LEU 620 H 0.02 0.71 0.05 -0.55 8.37 8.61 1s4fB1 LEU 620 HA 0.10 0.20 0.58 -0.75 4.35 4.48 1s4fB1 LEU 620 HB2 0.05 -0.06 0.01 -0.04 1.64 1.59 1s4fB1 LEU 620 HB3 0.20 0.12 0.14 -0.04 1.64 2.06 1s4fB1 LEU 620 HG 0.04 -0.13 0.03 -0.04 1.64 1.53 1s4fB1 LEU 620 HD13 -0.02 -0.05 0.00 -0.04 0.93 0.82 1s4fB1 LEU 620 HD23 0.19 0.04 -0.18 -0.04 0.89 0.90 1s4fB1 GLY 621 H 0.07 0.14 -1.00 -0.55 8.43 7.10 1s4fB1 GLY 621 HA2 0.12 0.08 0.28 -0.51 4.01 3.99 1s4fB1 GLY 621 HA3 0.08 0.03 0.31 -0.51 4.01 3.92 1s4fB1 VAL 622 H 0.04 0.10 -0.23 -0.55 8.24 7.60 1s4fB1 VAL 622 HA 0.08 0.09 0.36 -0.75 4.13 3.91 1s4fB1 VAL 622 HB -0.13 -0.08 0.03 -0.04 2.12 1.89 1s4fB1 VAL 622 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.73 1s4fB1 VAL 622 HG23 -0.00 -0.01 -0.22 -0.04 0.95 0.68 1s4fB1 TRP 623 H 0.43 0.40 -0.03 -0.55 7.97 8.21 1s4fB1 TRP 623 HA 0.00 0.49 0.77 -0.75 4.62 5.13 1s4fB1 TRP 623 HB2 -0.00 -0.13 -0.01 -0.04 3.23 3.05 1s4fB1 TRP 623 HB3 -0.01 -0.03 -0.28 -0.04 3.23 2.88 1s4fB1 TRP 623 HD1 -0.00 0.12 -0.05 -0.04 7.22 7.25 1s4fB1 TRP 623 HE1 -0.00 -0.02 -0.23 -0.04 10.20 9.90 1s4fB1 TRP 623 HE3 -0.01 0.00 -0.11 -0.04 7.59 7.43 1s4fB1 TRP 623 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.39 1s4fB1 TRP 623 HZ3 -0.01 -0.05 -0.04 -0.04 7.13 6.98 1s4fB1 TRP 623 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1s4fB1 THR 624 H 0.02 0.01 0.19 -0.55 8.28 7.95 1s4fB1 THR 624 HA -0.08 0.27 0.81 -0.75 4.39 4.64 1s4fB1 THR 624 HB -0.12 -0.04 0.19 -0.04 4.32 4.31 1s4fB1 THR 624 HG23 0.01 0.12 0.05 -0.04 1.22 1.36 1s4fB1 LYS 625 H -0.26 0.25 0.18 -0.55 8.42 8.03 1s4fB1 LYS 625 HA -0.56 0.12 0.43 -0.75 4.32 3.56 1s4fB1 LYS 625 HB2 -0.22 0.02 0.15 -0.04 1.87 1.78 1s4fB1 LYS 625 HB3 -0.22 0.07 0.14 -0.04 1.79 1.73 1s4fB1 LYS 625 HG2 -0.33 -0.01 0.13 -0.04 1.46 1.20 1s4fB1 LYS 625 HG3 -0.55 0.00 -0.12 -0.04 1.46 0.76 1s4fB1 LYS 625 HD2 -0.15 0.00 0.01 -0.04 1.69 1.51 1s4fB1 LYS 625 HD3 -0.15 0.04 0.04 -0.04 1.68 1.57 1s4fB1 LYS 625 HE2 -0.25 0.02 0.02 -0.04 2.99 2.74 1s4fB1 LYS 625 HE3 -0.40 -0.01 -0.02 -0.04 2.99 2.52 1s4fB1 HIS 626 H -0.18 0.09 -0.38 -0.55 8.41 7.40 1s4fB1 HIS 626 HA -0.14 0.20 0.77 -0.75 4.63 4.71 1s4fB1 HIS 626 HB2 -0.08 0.03 0.05 -0.04 3.26 3.22 1s4fB1 HIS 626 HB3 -0.07 0.02 0.15 -0.04 3.20 3.26 1s4fB1 HIS 626 HD2 -0.09 0.06 -0.12 -0.04 6.97 6.78 1s4fB1 HIS 626 HE1 -0.04 0.04 -0.00 -0.04 7.75 7.71 1s4fB1 THR 627 H -0.25 0.50 -0.31 -0.55 8.28 7.68 1s4fB1 THR 627 HA -0.02 0.01 0.50 -0.75 4.39 4.13 1s4fB1 THR 627 HB -0.22 0.08 0.09 -0.04 4.32 4.23 1s4fB1 THR 627 HG23 0.16 0.01 -0.13 -0.04 1.22 1.22 1s4fB1 SER 628 H -0.35 0.21 -0.11 -0.55 8.46 7.67 1s4fB1 SER 628 HA 0.01 0.03 0.29 -0.75 4.49 4.08 1s4fB1 SER 628 HB2 -0.17 0.04 0.06 -0.04 3.95 3.84 1s4fB1 SER 628 HB3 -0.04 0.04 -0.05 -0.04 3.93 3.84 1s4fB1 LYS 629 H -0.07 0.08 -0.44 -0.55 8.42 7.43 1s4fB1 LYS 629 HA -0.03 0.05 0.36 -0.75 4.32 3.94 1s4fB1 LYS 629 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.87 1s4fB1 LYS 629 HB3 -0.07 0.12 0.13 -0.04 1.79 1.93 1s4fB1 LYS 629 HG2 -0.07 -0.00 -0.05 -0.04 1.46 1.29 1s4fB1 LYS 629 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.39 1s4fB1 LYS 629 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 1s4fB1 LYS 629 HD3 -0.21 0.01 0.01 -0.04 1.68 1.46 1s4fB1 LYS 629 HE2 -0.06 0.00 -0.00 -0.04 2.99 2.89 1s4fB1 LYS 629 HE3 -0.11 0.00 -0.00 -0.04 2.99 2.84 1s4fB1 ARG 630 H -0.04 0.61 0.04 -0.55 8.46 8.53 1s4fB1 ARG 630 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 1s4fB1 ARG 630 HB2 -0.01 -0.02 0.25 -0.04 1.90 2.08 1s4fB1 ARG 630 HB3 -0.01 0.04 -0.08 -0.04 1.80 1.70 1s4fB1 ARG 630 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.62 1s4fB1 ARG 630 HG3 -0.01 0.13 0.10 -0.04 1.67 1.84 1s4fB1 ARG 630 HD2 0.01 -0.20 0.15 -0.04 3.22 3.14 1s4fB1 ARG 630 HD3 -0.01 0.11 -0.05 -0.04 3.22 3.22 1s4fB1 ILE 631 H -0.00 0.54 -0.13 -0.55 8.25 8.11 1s4fB1 ILE 631 HA -0.01 0.03 0.34 -0.75 4.18 3.78 1s4fB1 ILE 631 HB 0.02 0.07 0.04 -0.04 1.89 1.97 1s4fB1 ILE 631 HG12 0.02 -0.00 0.01 -0.04 1.49 1.48 1s4fB1 ILE 631 HG13 0.04 -0.06 -0.07 -0.04 1.21 1.08 1s4fB1 ILE 631 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 1s4fB1 ILE 631 HD13 0.00 0.01 -0.11 -0.04 0.88 0.75 1s4fB1 ILE 632 H -0.01 0.42 -0.28 -0.55 8.25 7.83 1s4fB1 ILE 632 HA -0.01 -0.01 0.46 -0.75 4.18 3.87 1s4fB1 ILE 632 HB -0.02 0.25 0.31 -0.04 1.89 2.39 1s4fB1 ILE 632 HG12 0.00 -0.08 0.01 -0.04 1.49 1.38 1s4fB1 ILE 632 HG13 0.00 0.14 0.07 -0.04 1.21 1.38 1s4fB1 ILE 632 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1s4fB1 ILE 632 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1s4fB1 GLN 633 H -0.03 0.65 0.09 -0.55 8.47 8.63 1s4fB1 GLN 633 HA -0.03 -0.01 0.34 -0.75 4.36 3.90 1s4fB1 GLN 633 HB2 -0.04 0.08 0.07 -0.04 2.15 2.21 1s4fB1 GLN 633 HB3 -0.04 -0.01 -0.04 -0.04 2.02 1.88 1s4fB1 GLN 633 HG2 -0.04 -0.00 0.02 -0.04 2.40 2.34 1s4fB1 GLN 633 HG3 -0.04 -0.00 -0.02 -0.04 2.39 2.28 1s4fB1 GLN 633 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1s4fB1 GLN 633 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.61 1s4fB1 ASP 634 H -0.03 0.64 -0.37 -0.55 8.40 8.09 1s4fB1 ASP 634 HA -0.05 -0.03 0.38 -0.75 4.63 4.18 1s4fB1 ASP 634 HB2 -0.04 0.17 0.09 -0.04 2.71 2.90 1s4fB1 ASP 634 HB3 -0.05 -0.08 0.02 -0.04 2.70 2.54 1s4fB1 CYS 635 H -0.04 0.44 -0.25 -0.55 8.50 8.10 1s4fB1 CYS 635 HA -0.07 -0.04 0.43 -0.75 4.58 4.15 1s4fB1 CYS 635 HB2 -0.02 0.18 0.33 -0.04 2.97 3.41 1s4fB1 CYS 635 HB3 -0.02 -0.03 -0.01 -0.04 2.97 2.87 1s4fB1 VAL 636 H -0.03 0.55 0.03 -0.55 8.24 8.24 1s4fB1 VAL 636 HA -0.00 0.08 0.22 -0.75 4.13 3.68 1s4fB1 VAL 636 HB -0.02 0.01 0.08 -0.04 2.12 2.14 1s4fB1 VAL 636 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1s4fB1 VAL 636 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.84 1s4fB1 ALA 637 H -0.06 0.56 -0.33 -0.55 8.40 8.03 1s4fB1 ALA 637 HA -0.07 -0.07 0.31 -0.75 4.34 3.75 1s4fB1 ALA 637 HB3 -0.09 0.08 0.14 -0.04 1.41 1.50 1s4fB1 ILE 638 H -0.17 0.39 0.04 -0.55 8.25 7.95 1s4fB1 ILE 638 HA -0.45 -0.09 0.30 -0.75 4.18 3.19 1s4fB1 ILE 638 HB -0.24 0.10 0.09 -0.04 1.89 1.79 1s4fB1 ILE 638 HG12 -0.29 -0.07 0.07 -0.04 1.49 1.16 1s4fB1 ILE 638 HG13 -0.19 0.16 0.13 -0.04 1.21 1.28 1s4fB1 ILE 638 HG23 -0.65 -0.04 -0.10 -0.04 0.93 0.11 1s4fB1 ILE 638 HD13 -0.18 -0.03 0.00 -0.04 0.88 0.63 1s4fB1 GLY 639 H -0.14 0.58 -0.58 -0.55 8.43 7.75 1s4fB1 GLY 639 HA2 0.04 0.03 0.64 -0.51 4.01 4.21 1s4fB1 GLY 639 HA3 0.07 -0.09 0.20 -0.51 4.01 3.67 1s4fB1 LYS 640 H -0.07 0.46 0.02 -0.55 8.42 8.28 1s4fB1 LYS 640 HA 0.07 0.15 0.77 -0.75 4.32 4.55 1s4fB1 LYS 640 HB2 -0.01 0.08 0.18 -0.04 1.87 2.07 1s4fB1 LYS 640 HB3 0.03 -0.12 -0.00 -0.04 1.79 1.66 1s4fB1 LYS 640 HG2 0.07 0.08 0.09 -0.04 1.46 1.66 1s4fB1 LYS 640 HG3 0.02 0.04 -0.09 -0.04 1.46 1.38 1s4fB1 LYS 640 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 1s4fB1 LYS 640 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1s4fB1 LYS 640 HE2 -0.01 0.00 -0.19 -0.04 2.99 2.75 1s4fB1 LYS 640 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1s4fB1 GLU 641 H 0.04 0.08 0.04 -0.55 8.60 8.22 1s4fB1 GLU 641 HA 0.06 -0.04 0.31 -0.75 4.29 3.87 1s4fB1 GLU 641 HB2 0.15 -0.07 0.11 -0.04 2.09 2.23 1s4fB1 GLU 641 HB3 0.09 -0.06 0.12 -0.04 1.99 2.10 1s4fB1 GLU 641 HG2 0.18 0.06 0.01 -0.04 2.34 2.55 1s4fB1 GLU 641 HG3 0.88 0.15 -0.31 -0.04 2.34 3.03 1s4fB1 GLU 642 H 0.06 -0.02 0.17 -0.55 8.60 8.26 1s4fB1 GLU 642 HA -0.02 0.12 0.44 -0.75 4.29 4.07 1s4fB1 GLU 642 HB2 0.05 -0.06 0.17 -0.04 2.09 2.21 1s4fB1 GLU 642 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 1s4fB1 GLU 642 HG2 0.19 0.07 0.09 -0.04 2.34 2.65 1s4fB1 GLU 642 HG3 0.06 -0.05 0.06 -0.04 2.34 2.37 1s4fB1 GLY 643 H -0.20 0.21 0.23 -0.55 8.43 8.13 1s4fB1 GLY 643 HA2 -0.46 -0.06 0.27 -0.51 4.01 3.26 1s4fB1 GLY 643 HA3 -1.16 0.19 0.64 -0.51 4.01 3.17 1s4fB1 ASN 644 H -0.71 0.15 0.05 -0.55 8.53 7.48 1s4fB1 ASN 644 HA -0.18 0.24 0.81 -0.75 4.76 4.87 1s4fB1 ASN 644 HB2 -0.22 -0.02 0.09 -0.04 2.88 2.69 1s4fB1 ASN 644 HB3 -0.14 0.00 0.25 -0.04 2.79 2.86 1s4fB1 ASN 644 HD21 -0.61 0.46 0.11 -0.04 7.03 6.96 1s4fB1 ASN 644 HD22 -0.20 -0.03 0.06 -0.04 7.74 7.53 1s4fB1 TRP 645 H -0.10 0.42 -0.20 -0.55 7.97 7.54 1s4fB1 TRP 645 HA 0.05 0.07 0.63 -0.75 4.62 4.61 1s4fB1 TRP 645 HB2 0.01 0.10 0.01 -0.04 3.23 3.31 1s4fB1 TRP 645 HB3 -0.02 -0.09 -0.17 -0.04 3.23 2.91 1s4fB1 TRP 645 HD1 -0.14 0.08 -0.16 -0.04 7.22 6.96 1s4fB1 TRP 645 HE1 -0.12 0.09 -0.28 -0.04 10.20 9.85 1s4fB1 TRP 645 HE3 0.01 -0.05 -0.07 -0.04 7.59 7.43 1s4fB1 TRP 645 HZ2 -0.03 0.01 -0.04 -0.04 7.44 7.34 1s4fB1 TRP 645 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.05 1s4fB1 TRP 645 HH2 -0.01 -0.06 -0.01 -0.04 7.19 7.07 1s4fB1 LEU 646 H 0.16 0.31 0.18 -0.55 8.37 8.48 1s4fB1 LEU 646 HA -1.48 -0.03 0.25 -0.75 4.35 2.33 1s4fB1 LEU 646 HB2 -0.31 0.05 0.13 -0.04 1.64 1.47 1s4fB1 LEU 646 HB3 -0.10 0.07 0.03 -0.04 1.64 1.60 1s4fB1 LEU 646 HG -0.42 -0.15 0.05 -0.04 1.64 1.08 1s4fB1 LEU 646 HD13 -0.13 0.04 0.01 -0.04 0.93 0.82 1s4fB1 LEU 646 HD23 -0.12 0.01 -0.32 -0.04 0.89 0.41 1s4fB1 VAL 647 H 0.05 0.10 -0.87 -0.55 8.24 6.97 1s4fB1 VAL 647 HA -0.07 0.06 0.46 -0.75 4.13 3.82 1s4fB1 VAL 647 HB -0.03 -0.05 0.05 -0.04 2.12 2.04 1s4fB1 VAL 647 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.68 1s4fB1 VAL 647 HG23 0.01 0.04 -0.26 -0.04 0.95 0.70 1s4fB1 LYS 648 H -0.02 0.19 -0.65 -0.55 8.42 7.40 1s4fB1 LYS 648 HA 0.07 0.20 0.70 -0.75 4.32 4.54 1s4fB1 LYS 648 HB2 0.23 -0.04 -0.26 -0.04 1.87 1.76 1s4fB1 LYS 648 HB3 0.15 -0.13 -0.22 -0.04 1.79 1.54 1s4fB1 LYS 648 HG2 0.25 0.12 -0.16 -0.04 1.46 1.63 1s4fB1 LYS 648 HG3 0.21 0.05 -0.52 -0.04 1.46 1.16 1s4fB1 LYS 648 HD2 0.12 -0.08 -0.13 -0.04 1.69 1.56 1s4fB1 LYS 648 HD3 0.11 -0.07 -0.50 -0.04 1.68 1.18 1s4fB1 LYS 648 HE2 0.20 -0.04 0.03 -0.04 2.99 3.15 1s4fB1 LYS 648 HE3 0.14 -0.01 -0.12 -0.04 2.99 2.96 1s4fB1 PRO 649 HA 0.04 0.00 0.26 -0.51 4.44 4.23 1s4fB1 PRO 649 HB2 -0.09 0.08 -0.12 -0.04 2.28 2.11 1s4fB1 PRO 649 HB3 -0.04 -0.19 0.03 -0.04 2.02 1.78 1s4fB1 PRO 649 HG2 -0.11 0.01 0.03 -0.04 2.03 1.92 1s4fB1 PRO 649 HG3 0.15 -0.00 0.00 -0.04 2.03 2.13 1s4fB1 PRO 649 HD2 -0.13 0.45 -0.00 -0.04 3.68 3.96 1s4fB1 PRO 649 HD3 -0.09 -0.04 -0.05 -0.04 3.65 3.43 1s4fB1 ASP 650 H -0.00 0.07 -1.51 -0.55 8.40 6.41 1s4fB1 ASP 650 HA -0.02 0.13 0.62 -0.75 4.63 4.61 1s4fB1 ASP 650 HB2 -0.02 0.06 -0.06 -0.04 2.71 2.65 1s4fB1 ASP 650 HB3 0.00 0.02 0.14 -0.04 2.70 2.83 1s4fB1 ARG 651 H 0.01 0.36 0.09 -0.55 8.46 8.36 1s4fB1 ARG 651 HA 0.03 0.07 0.34 -0.75 4.34 4.02 1s4fB1 ARG 651 HB2 0.01 0.07 0.16 -0.04 1.90 2.10 1s4fB1 ARG 651 HB3 0.02 -0.04 -0.00 -0.04 1.80 1.73 1s4fB1 ARG 651 HG2 0.03 -0.11 0.07 -0.04 1.67 1.63 1s4fB1 ARG 651 HG3 0.03 0.14 0.13 -0.04 1.67 1.93 1s4fB1 ARG 651 HD2 0.03 0.10 -0.34 -0.04 3.22 2.98 1s4fB1 ARG 651 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.15 1s4fB1 LEU 652 H 0.01 0.06 -0.33 -0.55 8.37 7.56 1s4fB1 LEU 652 HA 0.02 0.08 0.44 -0.75 4.35 4.14 1s4fB1 LEU 652 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 1s4fB1 LEU 652 HB3 0.01 -0.06 0.06 -0.04 1.64 1.62 1s4fB1 LEU 652 HG 0.01 0.03 -0.28 -0.04 1.64 1.36 1s4fB1 LEU 652 HD13 0.02 0.00 0.01 -0.04 0.93 0.91 1s4fB1 LEU 652 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1s4fB1 ILE 653 H 0.01 0.05 -0.05 -0.55 8.25 7.71 1s4fB1 ILE 653 HA 0.02 -0.04 0.32 -0.75 4.18 3.73 1s4fB1 ILE 653 HB 0.02 0.08 0.18 -0.04 1.89 2.12 1s4fB1 ILE 653 HG12 -0.01 0.04 0.05 -0.04 1.49 1.54 1s4fB1 ILE 653 HG13 -0.00 -0.04 0.01 -0.04 1.21 1.14 1s4fB1 ILE 653 HG23 0.03 0.01 -0.25 -0.04 0.93 0.69 1s4fB1 ILE 653 HD13 0.00 -0.05 0.01 -0.04 0.88 0.80 1s4fB1 SER 654 H 0.04 0.77 -0.34 -0.55 8.46 8.38 1s4fB1 SER 654 HA 0.09 0.15 0.40 -0.75 4.49 4.38 1s4fB1 SER 654 HB2 0.06 0.13 0.02 -0.04 3.95 4.12 1s4fB1 SER 654 HB3 0.04 0.10 0.21 -0.04 3.93 4.24 1s4fB1 SER 655 H 0.03 0.87 0.16 -0.55 8.46 8.98 1s4fB1 SER 655 HA 0.02 -0.06 0.37 -0.75 4.49 4.07 1s4fB1 SER 655 HB2 0.02 -0.08 0.13 -0.04 3.95 3.98 1s4fB1 SER 655 HB3 0.02 0.09 0.29 -0.04 3.93 4.29 1s4fB1 LYS 656 H 0.03 0.62 -0.26 -0.55 8.42 8.25 1s4fB1 LYS 656 HA 0.02 -0.00 0.46 -0.75 4.32 4.05 1s4fB1 LYS 656 HB2 0.02 0.10 0.06 -0.04 1.87 2.00 1s4fB1 LYS 656 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 1s4fB1 LYS 656 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 1s4fB1 LYS 656 HG3 0.01 0.03 -0.03 -0.04 1.46 1.44 1s4fB1 LYS 656 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.52 1s4fB1 LYS 656 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.58 1s4fB1 LYS 656 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1s4fB1 LYS 656 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.83 1s4fB1 THR 657 H 0.07 0.57 -0.06 -0.55 8.28 8.31 1s4fB1 THR 657 HA 0.10 0.10 0.94 -0.75 4.39 4.77 1s4fB1 THR 657 HB 0.19 0.22 0.11 -0.04 4.32 4.80 1s4fB1 THR 657 HG23 0.07 0.03 -0.10 -0.04 1.22 1.18 1s4fB1 GLY 658 H 0.07 0.61 0.11 -0.55 8.43 8.68 1s4fB1 GLY 658 HA2 -0.01 -0.05 0.29 -0.51 4.01 3.72 1s4fB1 GLY 658 HA3 -0.03 0.06 0.57 -0.51 4.01 4.11 1s4fB1 HIS 659 H 0.19 0.23 -0.06 -0.55 8.41 8.23 1s4fB1 HIS 659 HA 0.02 0.06 0.87 -0.75 4.63 4.83 1s4fB1 HIS 659 HB2 0.12 0.10 0.02 -0.04 3.26 3.46 1s4fB1 HIS 659 HB3 0.04 0.00 0.08 -0.04 3.20 3.28 1s4fB1 HIS 659 HD2 -0.02 -0.13 0.08 -0.04 6.97 6.85 1s4fB1 HIS 659 HE1 0.06 -0.09 0.00 -0.04 7.75 7.67 1s4fB1 LEU 660 H 0.06 0.10 0.10 -0.55 8.37 8.08 1s4fB1 LEU 660 HA 0.09 0.19 0.70 -0.75 4.35 4.58 1s4fB1 LEU 660 HB2 0.01 -0.02 -0.11 -0.04 1.64 1.48 1s4fB1 LEU 660 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 1s4fB1 LEU 660 HG 0.00 0.01 -0.14 -0.04 1.64 1.48 1s4fB1 LEU 660 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1s4fB1 LEU 660 HD23 0.03 0.02 -0.15 -0.04 0.89 0.75 1s4fB1 TYR 661 H 0.13 0.18 -0.00 -0.55 8.29 8.05 1s4fB1 TYR 661 HA -0.00 0.19 0.78 -0.75 4.56 4.77 1s4fB1 TYR 661 HB2 0.04 0.08 -0.24 -0.04 3.06 2.89 1s4fB1 TYR 661 HB3 0.01 -0.07 -0.05 -0.04 2.98 2.83 1s4fB1 TYR 661 HD2 0.00 -0.04 -0.51 -0.04 7.15 6.57 1s4fB1 TYR 661 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.72 1s4fB1 ILE 662 H -0.56 0.19 -0.02 -0.55 8.25 7.32 1s4fB1 ILE 662 HA -0.20 0.16 0.77 -0.75 4.18 4.15 1s4fB1 ILE 662 HB -0.27 -0.04 0.14 -0.04 1.89 1.69 1s4fB1 ILE 662 HG12 -0.11 -0.01 -0.04 -0.04 1.49 1.30 1s4fB1 ILE 662 HG13 -0.10 0.03 -0.04 -0.04 1.21 1.05 1s4fB1 ILE 662 HG23 -0.15 0.02 -0.07 -0.04 0.93 0.68 1s4fB1 ILE 662 HD13 -0.09 -0.01 -0.38 -0.04 0.88 0.36 1s4fB1 PRO 663 HA -0.08 0.03 0.34 -0.51 4.44 4.21 1s4fB1 PRO 663 HB2 -0.02 0.04 -0.13 -0.04 2.28 2.13 1s4fB1 PRO 663 HB3 0.08 -0.07 -0.11 -0.04 2.02 1.88 1s4fB1 PRO 663 HG2 0.05 -0.00 -0.03 -0.04 2.03 2.00 1s4fB1 PRO 663 HG3 0.21 -0.01 -0.12 -0.04 2.03 2.07 1s4fB1 PRO 663 HD2 -0.07 0.07 0.13 -0.04 3.68 3.77 1s4fB1 PRO 663 HD3 -0.10 0.61 0.21 -0.04 3.65 4.33 1s4fB1 ASP 664 H 0.02 0.19 0.17 -0.55 8.40 8.23 1s4fB1 ASP 664 HA -0.03 0.13 0.66 -0.75 4.63 4.65 1s4fB1 ASP 664 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 1s4fB1 ASP 664 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1s4fB1 LYS 665 H 0.02 0.12 0.12 -0.55 8.42 8.12 1s4fB1 LYS 665 HA -0.08 0.06 0.35 -0.75 4.32 3.90 1s4fB1 LYS 665 HB2 0.15 -0.04 0.10 -0.04 1.87 2.04 1s4fB1 LYS 665 HB3 0.30 0.06 -0.02 -0.04 1.79 2.10 1s4fB1 LYS 665 HG2 0.05 -0.03 0.10 -0.04 1.46 1.54 1s4fB1 LYS 665 HG3 0.15 0.02 0.03 -0.04 1.46 1.62 1s4fB1 LYS 665 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1s4fB1 LYS 665 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1s4fB1 LYS 665 HE2 0.10 0.00 0.01 -0.04 2.99 3.06 1s4fB1 LYS 665 HE3 0.02 0.03 -0.00 -0.04 2.99 3.01 1s4fB1 GLY 666 H -0.39 0.30 0.13 -0.55 8.43 7.92 1s4fB1 GLY 666 HA2 0.09 0.19 0.79 -0.51 4.01 4.56 1s4fB1 GLY 666 HA3 -0.07 0.05 0.07 -0.51 4.01 3.55 1s4fB1 PHE 667 H 0.29 0.69 0.24 -0.55 8.34 9.01 1s4fB1 PHE 667 HA 0.04 0.16 1.06 -0.75 4.62 5.12 1s4fB1 PHE 667 HB2 0.03 -0.05 0.10 -0.04 3.15 3.20 1s4fB1 PHE 667 HB3 0.03 0.09 0.02 -0.04 3.06 3.16 1s4fB1 PHE 667 HD2 0.03 0.09 -0.08 -0.04 7.28 7.27 1s4fB1 PHE 667 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.24 1s4fB1 PHE 667 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1s4fB1 THR 668 H 0.10 0.18 0.15 -0.55 8.28 8.16 1s4fB1 THR 668 HA 0.23 0.11 0.67 -0.75 4.39 4.64 1s4fB1 THR 668 HB 0.05 0.02 0.06 -0.04 4.32 4.41 1s4fB1 THR 668 HG23 0.06 0.01 -0.15 -0.04 1.22 1.10 1s4fB1 LEU 669 H -0.01 0.57 0.35 -0.55 8.37 8.73 1s4fB1 LEU 669 HA -0.01 0.15 0.89 -0.75 4.35 4.63 1s4fB1 LEU 669 HB2 -1.31 -0.04 -0.06 -0.04 1.64 0.18 1s4fB1 LEU 669 HB3 -0.27 0.06 -0.00 -0.04 1.64 1.38 1s4fB1 LEU 669 HG -0.01 0.13 -0.50 -0.04 1.64 1.22 1s4fB1 LEU 669 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1s4fB1 LEU 669 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.83 1s4fB1 GLN 670 H 0.02 0.11 0.14 -0.55 8.47 8.19 1s4fB1 GLN 670 HA -0.06 0.17 0.62 -0.75 4.36 4.33 1s4fB1 GLN 670 HB2 0.04 -0.10 0.13 -0.04 2.15 2.17 1s4fB1 GLN 670 HB3 -0.03 0.28 0.02 -0.04 2.02 2.24 1s4fB1 GLN 670 HG2 0.07 0.05 0.03 -0.04 2.40 2.51 1s4fB1 GLN 670 HG3 0.09 -0.11 0.08 -0.04 2.39 2.41 1s4fB1 GLN 670 HE21 0.06 -0.00 0.01 -0.04 6.97 7.00 1s4fB1 GLN 670 HE22 0.06 -0.06 0.04 -0.04 7.69 7.69 1s4fB1 GLY 671 H -0.06 0.44 -0.11 -0.55 8.43 8.15 1s4fB1 GLY 671 HA2 0.28 0.09 0.67 -0.51 4.01 4.54 1s4fB1 GLY 671 HA3 0.20 -0.09 0.16 -0.51 4.01 3.77 1s4fB1 LYS 672 H 0.13 0.14 0.14 -0.55 8.42 8.27 1s4fB1 LYS 672 HA 0.10 0.02 0.38 -0.75 4.32 4.07 1s4fB1 LYS 672 HB2 0.12 -0.07 -0.09 -0.04 1.87 1.78 1s4fB1 LYS 672 HB3 0.17 -0.01 -0.09 -0.04 1.79 1.82 1s4fB1 LYS 672 HG2 0.16 0.02 0.04 -0.04 1.46 1.63 1s4fB1 LYS 672 HG3 0.35 0.05 0.13 -0.04 1.46 1.95 1s4fB1 LYS 672 HD2 -0.17 -0.06 -0.03 -0.04 1.69 1.39 1s4fB1 LYS 672 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1s4fB1 LYS 672 HE2 0.10 0.04 -0.04 -0.04 2.99 3.04 1s4fB1 LYS 672 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1s4fB1 HIS 673 H 0.02 0.07 -0.43 -0.55 8.41 7.52 1s4fB1 HIS 673 HA -0.38 -0.03 0.41 -0.75 4.63 3.87 1s4fB1 HIS 673 HB2 -0.31 -0.09 -0.13 -0.04 3.26 2.69 1s4fB1 HIS 673 HB3 -0.93 0.03 -0.01 -0.04 3.20 2.24 1s4fB1 HIS 673 HD2 -0.04 -0.06 -0.20 -0.04 6.97 6.63 1s4fB1 HIS 673 HE1 0.09 0.03 -0.01 -0.04 7.75 7.81 1s4fB1 TYR 674 H -0.09 0.14 0.22 -0.55 8.29 8.00 1s4fB1 TYR 674 HA -0.01 0.10 0.18 -0.75 4.56 4.07 1s4fB1 TYR 674 HB2 -0.05 0.06 0.05 -0.04 3.06 3.07 1s4fB1 TYR 674 HB3 -0.04 -0.00 0.07 -0.04 2.98 2.96 1s4fB1 TYR 674 HD2 -0.09 0.05 -0.04 -0.04 7.15 7.03 1s4fB1 TYR 674 HE2 -0.15 -0.01 -0.06 -0.04 6.85 6.59