============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 3 1.000 32.151 -13.638 12.995 -99.200 -91.000 PHE 7 1.000 31.063 -15.091 8.832 -99.200 -91.000 TRP 9 1.040 36.160 -15.635 8.713 -99.200 -91.000 TRP6 9 1.020 35.585 -13.615 9.803 -99.200 -91.000 TYR 16 0.840 39.020 1.479 -15.087 -99.200 -91.000 TRP 22 1.040 44.564 0.626 -21.787 -99.200 -91.000 TRP6 22 1.020 43.324 1.673 -23.504 -99.200 -91.000 TRP 32 1.040 34.379 3.965 -14.456 -99.200 -91.000 TRP6 32 1.020 35.338 5.707 -13.170 -99.200 -91.000 PHE 35 1.000 34.365 10.123 -15.474 -99.200 -91.000 HIS 54 0.900 43.959 -10.066 -10.340 -99.200 -91.000 TYR 55 0.840 43.930 -10.161 -19.087 -99.200 -91.000 HIS 56 0.900 49.320 -9.270 -18.975 -99.200 -91.000 TYR 58 0.840 45.803 -15.644 -13.766 -99.200 -91.000 TYR 73 0.840 39.439 -12.331 -5.464 -99.200 -91.000 PHE 75 1.000 35.749 -13.312 -9.873 -99.200 -91.000 TRP 79 1.040 28.785 -6.459 -20.829 -99.200 -91.000 TRP6 79 1.020 26.830 -5.314 -20.146 -99.200 -91.000 PHE 97 1.000 41.765 -12.523 -15.769 -99.200 -91.000 TYR 98 0.840 36.911 -12.000 -16.024 -99.200 -91.000 HIS 106 0.900 35.842 -23.698 -7.504 -99.200 -91.000 TYR 117 0.840 27.534 -1.995 -14.546 -99.200 -91.000 HIS 118 0.900 32.750 -2.795 -8.216 -99.200 -91.000 TRP 119 1.040 30.089 0.940 -9.866 -99.200 -91.000 TRP6 119 1.020 31.256 2.300 -8.327 -99.200 -91.000 TRP 124 1.040 29.245 -3.392 -26.528 -99.200 -91.000 TRP6 124 1.020 27.022 -4.202 -26.599 -99.200 -91.000 TRP 131 1.040 23.704 1.278 -16.536 -99.200 -91.000 TRP6 131 1.020 22.994 -0.964 -16.804 -99.200 -91.000 PHE 140 1.000 23.657 -7.024 -15.713 -99.200 -91.000 TYR 143 0.840 28.347 -9.245 -18.535 -99.200 -91.000 HIS 145 0.900 21.682 -17.834 -21.635 -99.200 -91.000 TRP 158 1.040 27.087 -16.803 -10.670 -99.200 -91.000 TRP6 158 1.020 28.273 -16.069 -12.583 -99.200 -91.000 HIS 161 0.900 23.456 -3.477 -12.136 -99.200 -91.000 TRP 169 1.040 24.032 11.701 -5.405 -99.200 -91.000 TRP6 169 1.020 21.748 12.281 -5.190 -99.200 -91.000 TYR 172 0.840 23.296 7.930 -15.800 -99.200 -91.000 HIS 173 0.900 20.568 12.501 -8.837 -99.200 -91.000 PHE 177 1.000 32.606 7.494 -8.666 -99.200 -91.000 HIS 192 0.900 11.513 0.502 -13.797 -99.200 -91.000 HIS 193 0.900 15.492 2.219 -18.202 -99.200 -91.000 HIS 198 0.900 18.591 -8.220 -9.107 -99.200 -91.000 PHE 205 1.000 21.907 -18.023 -10.667 -99.200 -91.000 PHE 221 1.000 21.874 -1.195 2.189 -99.200 -91.000 TYR 225 0.840 23.425 6.145 13.737 -99.200 -91.000 HIS 241 0.900 16.548 3.724 6.730 -99.200 -91.000 PHE 243 1.000 16.723 9.568 -2.874 -99.200 -91.000 PHE 248 1.000 18.886 1.367 -6.545 -99.200 -91.000 TYR 257 0.840 10.807 2.034 -8.320 -99.200 -91.000 TYR 265 0.840 15.143 10.098 -8.709 -99.200 -91.000 PHE 271 1.000 11.413 6.900 -17.755 -99.200 -91.000 PHE 286 1.000 24.304 -13.617 -2.682 -99.200 -91.000 TYR 291 0.840 28.517 0.982 7.878 -99.200 -91.000 TYR 292 0.840 33.424 0.956 2.114 -99.200 -91.000 TRP 320 1.040 34.111 8.203 2.921 -99.200 -91.000 TRP6 320 1.020 34.370 6.233 1.639 -99.200 -91.000 TYR 328 0.840 23.554 -4.515 16.677 -99.200 -91.000 TYR 338 0.840 13.093 -3.759 3.119 -99.200 -91.000 TYR 344 0.840 26.964 -14.736 1.407 -99.200 -91.000 PHE 352 1.000 42.609 4.399 8.635 -99.200 -91.000 TYR 370 0.840 36.488 0.657 8.977 -99.200 -91.000 PHE 371 1.000 39.561 -4.524 7.654 -99.200 -91.000 HIS 374 0.900 33.605 -0.616 11.057 -99.200 -91.000 TYR 391 0.840 34.174 -8.211 7.309 -99.200 -91.000 TYR 392 0.840 32.912 -12.083 0.098 -99.200 -91.000 TRP 394 1.040 37.452 -1.835 -1.476 -99.200 -91.000 TRP6 394 1.020 36.867 -2.889 -3.467 -99.200 -91.000 PHE 400 1.000 41.318 4.720 -11.236 -99.200 -91.000 TRP 402 1.040 35.757 3.475 -8.074 -99.200 -91.000 TRP6 402 1.020 35.596 2.278 -10.110 -99.200 -91.000 TYR 406 0.840 46.411 3.904 -9.456 -99.200 -91.000 PHE 410 1.000 38.945 2.603 0.625 -99.200 -91.000 TYR 414 0.840 52.636 0.120 0.044 -99.200 -91.000 PHE 417 1.000 48.957 0.983 -7.035 -99.200 -91.000 TRP 430 1.040 43.770 -8.054 13.809 -99.200 -91.000 TRP6 430 1.020 41.622 -7.859 12.840 -99.200 -91.000 TYR 431 0.840 40.083 -10.821 6.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fiyA1 LYS 41 HA -0.10 -0.08 0.15 -0.75 4.32 3.54 3fiyA1 LYS 41 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.77 3fiyA1 LYS 41 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 3fiyA1 LYS 41 HG2 0.02 0.06 -0.11 -0.04 1.46 1.39 3fiyA1 LYS 41 HG3 0.02 -0.03 -0.12 -0.04 1.46 1.29 3fiyA1 LYS 41 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.61 3fiyA1 LYS 41 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3fiyA1 LYS 41 HE2 0.05 -0.00 -0.11 -0.04 2.99 2.88 3fiyA1 LYS 41 HE3 0.04 -0.06 -0.06 -0.04 2.99 2.86 3fiyA1 LYS 42 H -0.01 0.06 0.10 -0.55 8.42 8.02 3fiyA1 LYS 42 HA 0.12 0.08 0.56 -0.75 4.32 4.34 3fiyA1 LYS 42 HB2 0.02 -0.12 0.15 -0.04 1.87 1.88 3fiyA1 LYS 42 HB3 0.07 0.16 0.08 -0.04 1.79 2.06 3fiyA1 LYS 42 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 3fiyA1 LYS 42 HG3 0.02 -0.14 0.05 -0.04 1.46 1.35 3fiyA1 LYS 42 HD2 0.03 -0.10 0.03 -0.04 1.69 1.61 3fiyA1 LYS 42 HD3 0.05 0.18 0.05 -0.04 1.68 1.92 3fiyA1 LYS 42 HE2 0.01 -0.13 0.02 -0.04 2.99 2.84 3fiyA1 LYS 42 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 3fiyA1 PHE 43 H 0.44 0.67 0.39 -0.55 8.34 9.29 3fiyA1 PHE 43 HA -0.16 0.06 0.53 -0.75 4.62 4.30 3fiyA1 PHE 43 HB2 -0.02 0.04 0.07 -0.04 3.15 3.20 3fiyA1 PHE 43 HB3 -0.61 0.02 0.09 -0.04 3.06 2.52 3fiyA1 PHE 43 HD2 -0.96 0.10 0.02 -0.04 7.28 6.40 3fiyA1 PHE 43 HE2 -0.18 -0.10 -0.09 -0.04 7.38 6.97 3fiyA1 PHE 43 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 3fiyA1 PRO 44 HA 0.05 0.03 0.45 -0.51 4.44 4.46 3fiyA1 PRO 44 HB2 0.12 0.05 -0.06 -0.04 2.28 2.34 3fiyA1 PRO 44 HB3 0.05 -0.00 0.08 -0.04 2.02 2.11 3fiyA1 PRO 44 HG2 0.05 0.08 0.06 -0.04 2.03 2.17 3fiyA1 PRO 44 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 3fiyA1 PRO 44 HD2 0.06 0.06 0.15 -0.04 3.68 3.90 3fiyA1 PRO 44 HD3 -0.17 0.10 0.20 -0.04 3.65 3.74 3fiyA1 GLU 45 H 0.06 0.06 0.17 -0.55 8.60 8.34 3fiyA1 GLU 45 HA 0.10 0.08 0.51 -0.75 4.29 4.22 3fiyA1 GLU 45 HB2 0.05 0.02 0.15 -0.04 2.09 2.26 3fiyA1 GLU 45 HB3 0.05 -0.04 0.17 -0.04 1.99 2.13 3fiyA1 GLU 45 HG2 0.05 0.04 -0.24 -0.04 2.34 2.15 3fiyA1 GLU 45 HG3 0.05 0.01 0.06 -0.04 2.34 2.42 3fiyA1 GLY 46 H 0.10 0.16 0.21 -0.55 8.43 8.35 3fiyA1 GLY 46 HA2 0.05 0.00 0.32 -0.51 4.01 3.88 3fiyA1 GLY 46 HA3 0.05 0.12 0.64 -0.51 4.01 4.30 3fiyA1 PHE 47 H 0.20 0.40 -0.18 -0.55 8.34 8.21 3fiyA1 PHE 47 HA -0.14 0.11 0.36 -0.75 4.62 4.19 3fiyA1 PHE 47 HB2 -0.03 0.16 0.04 -0.04 3.15 3.28 3fiyA1 PHE 47 HB3 -0.25 -0.06 0.02 -0.04 3.06 2.73 3fiyA1 PHE 47 HD2 -1.28 0.04 -0.19 -0.04 7.28 5.80 3fiyA1 PHE 47 HE2 -1.05 0.00 -0.34 -0.04 7.38 5.96 3fiyA1 PHE 47 HZ -0.20 -0.06 -0.37 -0.04 7.32 6.65 3fiyA1 LEU 48 H -0.88 0.51 0.33 -0.55 8.37 7.79 3fiyA1 LEU 48 HA -0.22 0.18 0.80 -0.75 4.35 4.35 3fiyA1 LEU 48 HB2 -0.29 -0.05 0.20 -0.04 1.64 1.46 3fiyA1 LEU 48 HB3 -0.22 -0.08 -0.10 -0.04 1.64 1.20 3fiyA1 LEU 48 HG -0.12 0.18 0.05 -0.04 1.64 1.71 3fiyA1 LEU 48 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.83 3fiyA1 LEU 48 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 3fiyA1 TRP 49 H 0.03 0.32 0.24 -0.55 7.97 8.01 3fiyA1 TRP 49 HA -0.03 0.10 0.77 -0.75 4.62 4.71 3fiyA1 TRP 49 HB2 -0.14 0.03 0.23 -0.04 3.23 3.31 3fiyA1 TRP 49 HB3 -0.19 -0.02 0.06 -0.04 3.23 3.04 3fiyA1 TRP 49 HD1 -0.04 0.13 0.10 -0.04 7.22 7.36 3fiyA1 TRP 49 HE1 -0.05 0.05 -0.02 -0.04 10.20 10.14 3fiyA1 TRP 49 HE3 0.29 0.03 -0.00 -0.04 7.59 7.86 3fiyA1 TRP 49 HZ2 -1.02 0.07 -0.27 -0.04 7.44 6.18 3fiyA1 TRP 49 HZ3 -0.31 -0.09 -0.09 -0.04 7.13 6.60 3fiyA1 TRP 49 HH2 -1.07 -0.03 -0.12 -0.04 7.19 5.92 3fiyA1 GLY 50 H 0.15 0.69 0.45 -0.55 8.43 9.17 3fiyA1 GLY 50 HA2 0.12 0.19 0.92 -0.51 4.01 4.72 3fiyA1 GLY 50 HA3 -0.22 0.02 0.27 -0.51 4.01 3.57 3fiyA1 ALA 51 H 0.30 0.42 0.36 -0.55 8.40 8.93 3fiyA1 ALA 51 HA 0.20 0.13 0.79 -0.75 4.34 4.71 3fiyA1 ALA 51 HB3 0.19 -0.01 0.03 -0.04 1.41 1.58 3fiyA1 ALA 52 H 0.08 0.61 0.32 -0.55 8.40 8.86 3fiyA1 ALA 52 HA -0.04 0.37 1.18 -0.75 4.34 5.09 3fiyA1 ALA 52 HB3 0.25 -0.00 -0.07 -0.04 1.41 1.55 3fiyA1 THR 53 H -0.09 0.72 0.36 -0.55 8.28 8.72 3fiyA1 THR 53 HA -0.77 0.07 0.63 -0.75 4.39 3.57 3fiyA1 THR 53 HB -0.15 -0.09 0.12 -0.04 4.32 4.16 3fiyA1 THR 53 HG23 -0.08 -0.00 -0.22 -0.04 1.22 0.88 3fiyA1 SER 54 H -0.05 0.25 0.18 -0.55 8.46 8.30 3fiyA1 SER 54 HA -0.10 0.15 0.69 -0.75 4.49 4.47 3fiyA1 SER 54 HB2 -0.93 0.02 0.12 -0.04 3.95 3.12 3fiyA1 SER 54 HB3 -0.76 0.13 -0.16 -0.04 3.93 3.10 3fiyA1 SER 55 H 0.08 0.19 0.08 -0.55 8.46 8.27 3fiyA1 SER 55 HA 0.18 0.13 0.41 -0.75 4.49 4.45 3fiyA1 SER 55 HB2 0.28 0.03 -0.05 -0.04 3.95 4.17 3fiyA1 SER 55 HB3 0.34 0.32 -0.04 -0.04 3.93 4.50 3fiyA1 TYR 56 H 0.20 0.13 -0.01 -0.55 8.29 8.06 3fiyA1 TYR 56 HA 0.03 0.14 0.44 -0.75 4.56 4.41 3fiyA1 TYR 56 HB2 0.14 -0.05 0.09 -0.04 3.06 3.20 3fiyA1 TYR 56 HB3 -0.05 0.06 0.01 -0.04 2.98 2.96 3fiyA1 TYR 56 HD2 -0.15 0.03 -0.10 -0.04 7.15 6.89 3fiyA1 TYR 56 HE2 -0.16 0.06 -0.12 -0.04 6.85 6.59 3fiyA1 GLN 57 H -0.16 0.05 -0.44 -0.55 8.47 7.38 3fiyA1 GLN 57 HA -0.33 0.12 0.57 -0.75 4.36 3.98 3fiyA1 GLN 57 HB2 -0.16 -0.02 0.08 -0.04 2.15 2.01 3fiyA1 GLN 57 HB3 -0.20 -0.02 0.07 -0.04 2.02 1.82 3fiyA1 GLN 57 HG2 -1.25 0.26 0.10 -0.04 2.40 1.48 3fiyA1 GLN 57 HG3 -0.95 -0.15 -0.03 -0.04 2.39 1.23 3fiyA1 GLN 57 HE21 -0.13 -0.02 -0.10 -0.04 6.97 6.68 3fiyA1 GLN 57 HE22 -0.74 0.35 0.01 -0.04 7.69 7.28 3fiyA1 ILE 58 H -0.07 0.25 -0.15 -0.55 8.25 7.73 3fiyA1 ILE 58 HA 0.02 0.16 1.23 -0.75 4.18 4.84 3fiyA1 ILE 58 HB -0.01 0.02 0.04 -0.04 1.89 1.90 3fiyA1 ILE 58 HG12 -0.03 0.16 0.03 -0.04 1.49 1.61 3fiyA1 ILE 58 HG13 0.04 0.02 -0.28 -0.04 1.21 0.95 3fiyA1 ILE 58 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.64 3fiyA1 ILE 58 HD13 -0.42 0.01 -0.13 -0.04 0.88 0.30 3fiyA1 GLU 59 H 0.02 0.53 0.18 -0.55 8.60 8.78 3fiyA1 GLU 59 HA 0.18 -0.11 0.38 -0.75 4.29 3.98 3fiyA1 GLU 59 HB2 0.05 0.10 0.13 -0.04 2.09 2.33 3fiyA1 GLU 59 HB3 -0.00 0.07 -0.07 -0.04 1.99 1.95 3fiyA1 GLU 59 HG2 0.32 -0.01 -0.05 -0.04 2.34 2.56 3fiyA1 GLU 59 HG3 0.21 -0.03 0.14 -0.04 2.34 2.62 3fiyA1 GLY 60 H -0.08 0.11 -0.14 -0.55 8.43 7.79 3fiyA1 GLY 60 HA2 0.00 0.19 -0.09 -0.51 4.01 3.61 3fiyA1 GLY 60 HA3 0.05 0.16 0.55 -0.51 4.01 4.25 3fiyA1 ALA 61 H 0.09 0.17 0.27 -0.55 8.40 8.38 3fiyA1 ALA 61 HA -0.02 -0.01 0.36 -0.75 4.34 3.91 3fiyA1 ALA 61 HB3 -0.37 0.02 -0.01 -0.04 1.41 1.02 3fiyA1 TRP 62 H 0.32 0.25 -0.21 -0.55 7.97 7.78 3fiyA1 TRP 62 HA -0.04 0.13 0.25 -0.75 4.62 4.20 3fiyA1 TRP 62 HB2 0.06 -0.07 -0.00 -0.04 3.23 3.18 3fiyA1 TRP 62 HB3 -0.02 0.07 0.01 -0.04 3.23 3.25 3fiyA1 TRP 62 HD1 -0.01 0.14 0.09 -0.04 7.22 7.40 3fiyA1 TRP 62 HE1 0.01 0.03 -0.04 -0.04 10.20 10.16 3fiyA1 TRP 62 HE3 0.07 -0.06 -0.17 -0.04 7.59 7.39 3fiyA1 TRP 62 HZ2 0.02 0.03 -0.05 -0.04 7.44 7.40 3fiyA1 TRP 62 HZ3 0.04 -0.04 -0.08 -0.04 7.13 7.01 3fiyA1 TRP 62 HH2 0.03 0.03 -0.05 -0.04 7.19 7.15 3fiyA1 ASN 63 H -0.86 0.01 -0.31 -0.55 8.53 6.83 3fiyA1 ASN 63 HA -0.57 0.36 0.80 -0.75 4.76 4.59 3fiyA1 ASN 63 HB2 -0.84 0.03 0.13 -0.04 2.88 2.16 3fiyA1 ASN 63 HB3 -2.84 -0.01 -0.13 -0.04 2.79 -0.23 3fiyA1 ASN 63 HD21 -0.22 0.00 -0.04 -0.04 7.03 6.73 3fiyA1 ASN 63 HD22 -0.54 0.03 -0.02 -0.04 7.74 7.17 3fiyA1 GLU 64 H -0.32 0.40 -0.22 -0.55 8.60 7.91 3fiyA1 GLU 64 HA -0.16 0.19 0.91 -0.75 4.29 4.47 3fiyA1 GLU 64 HB2 -0.24 0.12 0.05 -0.04 2.09 1.98 3fiyA1 GLU 64 HB3 -0.04 -0.00 0.06 -0.04 1.99 1.97 3fiyA1 GLU 64 HG2 -0.07 0.07 -0.06 -0.04 2.34 2.24 3fiyA1 GLU 64 HG3 -0.17 -0.18 -0.18 -0.04 2.34 1.77 3fiyA1 ASP 65 H -0.04 0.16 0.15 -0.55 8.40 8.12 3fiyA1 ASP 65 HA 0.00 0.04 0.33 -0.75 4.63 4.25 3fiyA1 ASP 65 HB2 -0.03 0.13 -0.21 -0.04 2.71 2.56 3fiyA1 ASP 65 HB3 0.07 -0.05 0.16 -0.04 2.70 2.84 3fiyA1 GLY 66 H -0.06 0.09 -0.32 -0.55 8.43 7.59 3fiyA1 GLY 66 HA2 -0.04 0.01 0.20 -0.51 4.01 3.68 3fiyA1 GLY 66 HA3 -0.00 0.03 0.40 -0.51 4.01 3.92 3fiyA1 LYS 67 H -0.09 0.40 -0.49 -0.55 8.42 7.69 3fiyA1 LYS 67 HA 0.04 0.08 0.45 -0.75 4.32 4.14 3fiyA1 LYS 67 HB2 -0.09 -0.02 0.05 -0.04 1.87 1.77 3fiyA1 LYS 67 HB3 -0.12 -0.03 -0.05 -0.04 1.79 1.55 3fiyA1 LYS 67 HG2 0.07 0.28 -0.34 -0.04 1.46 1.43 3fiyA1 LYS 67 HG3 0.09 -0.18 -0.35 -0.04 1.46 0.98 3fiyA1 LYS 67 HD2 -0.01 -0.09 -0.06 -0.04 1.69 1.49 3fiyA1 LYS 67 HD3 -0.02 0.12 -0.04 -0.04 1.68 1.69 3fiyA1 LYS 67 HE2 0.20 -0.20 -0.09 -0.04 2.99 2.85 3fiyA1 LYS 67 HE3 0.20 -0.10 -0.04 -0.04 2.99 3.01 3fiyA1 GLY 68 H 0.10 0.55 0.28 -0.55 8.43 8.82 3fiyA1 GLY 68 HA2 0.05 0.09 0.68 -0.51 4.01 4.33 3fiyA1 GLY 68 HA3 0.11 0.12 0.54 -0.51 4.01 4.28 3fiyA1 GLU 69 H 0.12 0.13 0.23 -0.55 8.60 8.53 3fiyA1 GLU 69 HA 0.26 0.09 0.56 -0.75 4.29 4.45 3fiyA1 GLU 69 HB2 0.21 0.09 0.12 -0.04 2.09 2.47 3fiyA1 GLU 69 HB3 0.12 -0.03 0.20 -0.04 1.99 2.25 3fiyA1 GLU 69 HG2 0.10 -0.04 -0.22 -0.04 2.34 2.13 3fiyA1 GLU 69 HG3 0.18 -0.03 0.02 -0.04 2.34 2.47 3fiyA1 SER 70 H 0.21 0.10 0.25 -0.55 8.46 8.47 3fiyA1 SER 70 HA 0.04 0.13 0.99 -0.75 4.49 4.89 3fiyA1 SER 70 HB2 0.15 0.13 -0.14 -0.04 3.95 4.05 3fiyA1 SER 70 HB3 0.19 0.12 -0.00 -0.04 3.93 4.20 3fiyA1 ILE 71 H 0.02 0.70 0.16 -0.55 8.25 8.58 3fiyA1 ILE 71 HA -0.06 0.13 0.43 -0.75 4.18 3.92 3fiyA1 ILE 71 HB -0.21 0.03 0.09 -0.04 1.89 1.76 3fiyA1 ILE 71 HG12 0.08 -0.02 0.17 -0.04 1.49 1.68 3fiyA1 ILE 71 HG13 -0.13 -0.02 -0.10 -0.04 1.21 0.92 3fiyA1 ILE 71 HG23 -0.12 0.05 -0.05 -0.04 0.93 0.78 3fiyA1 ILE 71 HD13 -0.00 0.04 -0.10 -0.04 0.88 0.78 3fiyA1 TRP 72 H 0.15 0.04 -0.26 -0.55 7.97 7.36 3fiyA1 TRP 72 HA -0.02 0.18 0.63 -0.75 4.62 4.66 3fiyA1 TRP 72 HB2 -0.48 -0.06 0.05 -0.04 3.23 2.69 3fiyA1 TRP 72 HB3 -1.22 0.04 -0.06 -0.04 3.23 1.95 3fiyA1 TRP 72 HD1 -0.00 0.07 -0.10 -0.04 7.22 7.14 3fiyA1 TRP 72 HE1 -0.25 0.11 -0.02 -0.04 10.20 9.99 3fiyA1 TRP 72 HE3 0.28 -0.02 -0.02 -0.04 7.59 7.79 3fiyA1 TRP 72 HZ2 -0.88 0.05 0.02 -0.04 7.44 6.59 3fiyA1 TRP 72 HZ3 0.61 0.12 -0.17 -0.04 7.13 7.66 3fiyA1 TRP 72 HH2 -0.06 0.08 0.00 -0.04 7.19 7.17 3fiyA1 ASP 73 H 0.12 0.06 -0.20 -0.55 8.40 7.83 3fiyA1 ASP 73 HA 0.11 0.04 0.38 -0.75 4.63 4.41 3fiyA1 ASP 73 HB2 0.17 0.07 0.19 -0.04 2.71 3.10 3fiyA1 ASP 73 HB3 0.09 0.10 -0.03 -0.04 2.70 2.82 3fiyA1 ARG 74 H 0.04 0.28 -0.23 -0.55 8.46 8.00 3fiyA1 ARG 74 HA -0.01 0.09 0.38 -0.75 4.34 4.05 3fiyA1 ARG 74 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 3fiyA1 ARG 74 HB3 -0.01 0.07 -0.06 -0.04 1.80 1.76 3fiyA1 ARG 74 HG2 0.05 -0.07 -0.02 -0.04 1.67 1.58 3fiyA1 ARG 74 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.56 3fiyA1 ARG 74 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 3fiyA1 ARG 74 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 3fiyA1 PHE 75 H 0.01 0.42 -0.11 -0.55 8.34 8.11 3fiyA1 PHE 75 HA -0.19 0.10 0.35 -0.75 4.62 4.12 3fiyA1 PHE 75 HB2 -0.58 0.14 0.19 -0.04 3.15 2.86 3fiyA1 PHE 75 HB3 -0.57 -0.05 0.10 -0.04 3.06 2.50 3fiyA1 PHE 75 HD2 -0.45 -0.02 -0.15 -0.04 7.28 6.62 3fiyA1 PHE 75 HE2 -0.08 0.14 -0.15 -0.04 7.38 7.25 3fiyA1 PHE 75 HZ -0.06 0.29 -0.39 -0.04 7.32 7.11 3fiyA1 THR 76 H 0.12 0.43 -0.32 -0.55 8.28 7.97 3fiyA1 THR 76 HA 0.07 0.12 0.44 -0.75 4.39 4.27 3fiyA1 THR 76 HB 0.10 0.07 0.19 -0.04 4.32 4.65 3fiyA1 THR 76 HG23 0.56 -0.04 0.02 -0.04 1.22 1.72 3fiyA1 ARG 77 H -0.07 0.42 -0.60 -0.55 8.46 7.66 3fiyA1 ARG 77 HA -0.08 0.11 0.72 -0.75 4.34 4.33 3fiyA1 ARG 77 HB2 -0.07 0.15 0.10 -0.04 1.90 2.05 3fiyA1 ARG 77 HB3 -0.06 -0.07 0.11 -0.04 1.80 1.73 3fiyA1 ARG 77 HG2 -0.16 -0.04 -0.07 -0.04 1.67 1.37 3fiyA1 ARG 77 HG3 -0.15 0.29 0.02 -0.04 1.67 1.79 3fiyA1 ARG 77 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.11 3fiyA1 ARG 77 HD3 -0.19 -0.08 -0.04 -0.04 3.22 2.87 3fiyA1 ILE 78 H -0.16 0.33 -0.27 -0.55 8.25 7.60 3fiyA1 ILE 78 HA -0.10 0.09 0.59 -0.75 4.18 4.00 3fiyA1 ILE 78 HB -0.39 0.09 0.18 -0.04 1.89 1.73 3fiyA1 ILE 78 HG12 -0.12 -0.04 -0.02 -0.04 1.49 1.27 3fiyA1 ILE 78 HG13 -0.18 0.09 0.07 -0.04 1.21 1.15 3fiyA1 ILE 78 HG23 -0.17 0.02 -0.12 -0.04 0.93 0.62 3fiyA1 ILE 78 HD13 -0.24 -0.02 -0.02 -0.04 0.88 0.56 3fiyA1 PRO 79 HA -0.04 -0.01 0.45 -0.51 4.44 4.33 3fiyA1 PRO 79 HB2 -0.03 0.00 0.02 -0.04 2.28 2.23 3fiyA1 PRO 79 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 3fiyA1 PRO 79 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 3fiyA1 PRO 79 HG3 -0.04 0.01 0.10 -0.04 2.03 2.07 3fiyA1 PRO 79 HD2 -0.07 0.04 0.27 -0.04 3.68 3.88 3fiyA1 PRO 79 HD3 -0.05 0.24 0.27 -0.04 3.65 4.08 3fiyA1 GLY 80 H -0.03 0.11 0.18 -0.55 8.43 8.14 3fiyA1 GLY 80 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 3fiyA1 GLY 80 HA3 -0.03 0.18 0.63 -0.51 4.01 4.28 3fiyA1 LYS 81 H -0.12 0.41 -0.25 -0.55 8.42 7.91 3fiyA1 LYS 81 HA -0.06 0.13 0.55 -0.75 4.32 4.19 3fiyA1 LYS 81 HB2 -0.38 0.17 0.10 -0.04 1.87 1.71 3fiyA1 LYS 81 HB3 -0.55 -0.07 -0.02 -0.04 1.79 1.11 3fiyA1 LYS 81 HG2 -0.31 0.01 -0.13 -0.04 1.46 0.99 3fiyA1 LYS 81 HG3 -0.92 -0.02 -0.00 -0.04 1.46 0.48 3fiyA1 LYS 81 HD2 -0.19 0.02 0.01 -0.04 1.69 1.49 3fiyA1 LYS 81 HD3 -0.11 -0.01 -0.04 -0.04 1.68 1.48 3fiyA1 LYS 81 HE2 -0.13 -0.05 -0.04 -0.04 2.99 2.73 3fiyA1 LYS 81 HE3 -0.21 -0.07 -0.04 -0.04 2.99 2.64 3fiyA1 ILE 82 H 0.02 0.09 -0.04 -0.55 8.25 7.77 3fiyA1 ILE 82 HA 0.16 0.29 1.08 -0.75 4.18 4.96 3fiyA1 ILE 82 HB 0.15 -0.01 0.00 -0.04 1.89 1.99 3fiyA1 ILE 82 HG12 0.10 -0.02 -0.17 -0.04 1.49 1.36 3fiyA1 ILE 82 HG13 0.37 0.05 -0.04 -0.04 1.21 1.54 3fiyA1 ILE 82 HG23 0.26 0.03 -0.11 -0.04 0.93 1.07 3fiyA1 ILE 82 HD13 0.56 0.06 -0.31 -0.04 0.88 1.15 3fiyA1 LYS 83 H 0.08 0.64 0.18 -0.55 8.42 8.77 3fiyA1 LYS 83 HA 0.05 0.03 0.42 -0.75 4.32 4.06 3fiyA1 LYS 83 HB2 0.02 0.04 0.02 -0.04 1.87 1.91 3fiyA1 LYS 83 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 3fiyA1 LYS 83 HG2 0.03 -0.04 0.07 -0.04 1.46 1.48 3fiyA1 LYS 83 HG3 0.05 0.10 0.08 -0.04 1.46 1.65 3fiyA1 LYS 83 HD2 0.03 -0.03 0.08 -0.04 1.69 1.73 3fiyA1 LYS 83 HD3 0.01 -0.01 0.05 -0.04 1.68 1.70 3fiyA1 LYS 83 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 3fiyA1 LYS 83 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 3fiyA1 ASN 84 H 0.04 0.17 0.19 -0.55 8.53 8.38 3fiyA1 ASN 84 HA 0.04 0.04 0.34 -0.75 4.76 4.42 3fiyA1 ASN 84 HB2 0.05 -0.02 -0.11 -0.04 2.88 2.75 3fiyA1 ASN 84 HB3 0.07 0.08 -0.04 -0.04 2.79 2.86 3fiyA1 ASN 84 HD21 0.05 0.00 0.02 -0.04 7.03 7.06 3fiyA1 ASN 84 HD22 0.09 -0.05 -0.01 -0.04 7.74 7.72 3fiyA1 GLY 85 H 0.05 0.43 -0.57 -0.55 8.43 7.79 3fiyA1 GLY 85 HA2 0.04 0.04 0.26 -0.51 4.01 3.85 3fiyA1 GLY 85 HA3 0.03 -0.00 0.41 -0.51 4.01 3.94 3fiyA1 ASP 86 H 0.12 0.39 -0.34 -0.55 8.40 8.02 3fiyA1 ASP 86 HA 0.14 0.08 0.43 -0.75 4.63 4.53 3fiyA1 ASP 86 HB2 0.20 0.01 0.02 -0.04 2.71 2.90 3fiyA1 ASP 86 HB3 0.30 -0.07 0.07 -0.04 2.70 2.97 3fiyA1 SER 87 H 0.12 0.20 0.25 -0.55 8.46 8.48 3fiyA1 SER 87 HA -0.18 0.20 0.62 -0.75 4.49 4.37 3fiyA1 SER 87 HB2 -0.13 -0.04 0.12 -0.04 3.95 3.86 3fiyA1 SER 87 HB3 -0.06 0.33 -0.20 -0.04 3.93 3.96 3fiyA1 GLY 88 H -0.36 0.24 0.07 -0.55 8.43 7.83 3fiyA1 GLY 88 HA2 -0.60 0.14 0.75 -0.51 4.01 3.79 3fiyA1 GLY 88 HA3 -1.29 0.13 0.34 -0.51 4.01 2.68 3fiyA1 ASP 89 H -0.24 0.13 -0.39 -0.55 8.40 7.35 3fiyA1 ASP 89 HA -0.16 0.03 0.32 -0.75 4.63 4.06 3fiyA1 ASP 89 HB2 -0.12 0.01 0.04 -0.04 2.71 2.60 3fiyA1 ASP 89 HB3 0.00 0.04 -0.05 -0.04 2.70 2.65 3fiyA1 VAL 90 H -0.04 0.03 -0.21 -0.55 8.24 7.46 3fiyA1 VAL 90 HA 0.08 0.07 0.99 -0.75 4.13 4.52 3fiyA1 VAL 90 HB -0.00 0.03 0.05 -0.04 2.12 2.16 3fiyA1 VAL 90 HG13 0.06 0.04 -0.15 -0.04 0.97 0.89 3fiyA1 VAL 90 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.85 3fiyA1 ALA 91 H -0.01 0.02 0.02 -0.55 8.40 7.88 3fiyA1 ALA 91 HA 0.13 0.06 0.31 -0.75 4.34 4.09 3fiyA1 ALA 91 HB3 -0.03 0.07 -0.16 -0.04 1.41 1.25 3fiyA1 CYS 92 H 0.12 0.17 0.22 -0.55 8.50 8.46 3fiyA1 CYS 92 HA 0.16 0.15 0.63 -0.75 4.58 4.76 3fiyA1 CYS 92 HB2 0.11 0.06 0.18 -0.04 2.97 3.28 3fiyA1 CYS 92 HB3 0.07 0.01 0.12 -0.04 2.97 3.13 3fiyA1 ASP 93 H 0.10 0.52 -0.22 -0.55 8.40 8.25 3fiyA1 ASP 93 HA 0.12 0.02 0.32 -0.75 4.63 4.34 3fiyA1 ASP 93 HB2 0.08 0.03 -0.21 -0.04 2.71 2.57 3fiyA1 ASP 93 HB3 0.08 0.18 -0.05 -0.04 2.70 2.87 3fiyA1 HIS 94 H 0.19 0.41 -0.22 -0.55 8.41 8.25 3fiyA1 HIS 94 HA 0.10 0.07 0.25 -0.75 4.63 4.28 3fiyA1 HIS 94 HB2 0.08 0.05 -0.13 -0.04 3.26 3.22 3fiyA1 HIS 94 HB3 0.09 -0.08 -0.33 -0.04 3.20 2.84 3fiyA1 HIS 94 HD2 0.29 -0.04 -0.25 -0.04 6.97 6.92 3fiyA1 HIS 94 HE1 0.03 0.08 -0.09 -0.04 7.75 7.73 3fiyA1 TYR 95 H 0.10 0.50 -0.02 -0.55 8.29 8.31 3fiyA1 TYR 95 HA -0.75 0.03 0.34 -0.75 4.56 3.43 3fiyA1 TYR 95 HB2 -0.40 -0.00 -0.04 -0.04 3.06 2.57 3fiyA1 TYR 95 HB3 -0.45 -0.02 -0.05 -0.04 2.98 2.42 3fiyA1 TYR 95 HD2 -1.34 -0.04 -0.09 -0.04 7.15 5.63 3fiyA1 TYR 95 HE2 -0.44 -0.03 -0.04 -0.04 6.85 6.31 3fiyA1 HIS 96 H 0.06 0.17 -0.37 -0.55 8.41 7.72 3fiyA1 HIS 96 HA -0.03 0.16 0.76 -0.75 4.63 4.76 3fiyA1 HIS 96 HB2 0.04 0.09 0.10 -0.04 3.26 3.44 3fiyA1 HIS 96 HB3 0.01 0.01 0.03 -0.04 3.20 3.21 3fiyA1 HIS 96 HD2 0.07 -0.00 0.03 -0.04 6.97 7.02 3fiyA1 HIS 96 HE1 0.10 -0.02 -0.02 -0.04 7.75 7.77 3fiyA1 ARG 97 H 0.07 0.38 0.05 -0.55 8.46 8.41 3fiyA1 ARG 97 HA -0.04 0.16 0.87 -0.75 4.34 4.58 3fiyA1 ARG 97 HB2 0.05 0.12 0.03 -0.04 1.90 2.06 3fiyA1 ARG 97 HB3 -0.00 -0.11 0.19 -0.04 1.80 1.84 3fiyA1 ARG 97 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.58 3fiyA1 ARG 97 HG3 0.07 -0.02 -0.04 -0.04 1.67 1.64 3fiyA1 ARG 97 HD2 0.04 0.17 0.01 -0.04 3.22 3.40 3fiyA1 ARG 97 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 3fiyA1 TYR 98 H 0.13 0.35 -0.35 -0.55 8.29 7.87 3fiyA1 TYR 98 HA -0.36 -0.03 0.28 -0.75 4.56 3.70 3fiyA1 TYR 98 HB2 -0.32 -0.04 -0.00 -0.04 3.06 2.66 3fiyA1 TYR 98 HB3 -0.45 0.21 0.06 -0.04 2.98 2.76 3fiyA1 TYR 98 HD2 -0.15 0.07 -0.17 -0.04 7.15 6.86 3fiyA1 TYR 98 HE2 -0.12 0.05 -0.09 -0.04 6.85 6.66 3fiyA1 GLU 99 H -0.80 0.17 -0.28 -0.55 8.60 7.15 3fiyA1 GLU 99 HA -0.33 0.12 0.44 -0.75 4.29 3.77 3fiyA1 GLU 99 HB2 -0.37 0.00 0.04 -0.04 2.09 1.72 3fiyA1 GLU 99 HB3 -0.25 0.04 0.01 -0.04 1.99 1.74 3fiyA1 GLU 99 HG2 -0.60 0.04 -0.03 -0.04 2.34 1.71 3fiyA1 GLU 99 HG3 -1.24 -0.01 -0.01 -0.04 2.34 1.04 3fiyA1 GLN 100 H -0.16 0.25 -0.18 -0.55 8.47 7.83 3fiyA1 GLN 100 HA -0.08 0.05 0.42 -0.75 4.36 4.00 3fiyA1 GLN 100 HB2 -0.04 0.24 0.20 -0.04 2.15 2.50 3fiyA1 GLN 100 HB3 -0.04 -0.03 -0.02 -0.04 2.02 1.89 3fiyA1 GLN 100 HG2 -0.05 -0.01 0.06 -0.04 2.40 2.35 3fiyA1 GLN 100 HG3 -0.07 -0.04 0.08 -0.04 2.39 2.32 3fiyA1 GLN 100 HE21 -0.02 0.06 0.03 -0.04 6.97 6.99 3fiyA1 GLN 100 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.60 3fiyA1 ASP 101 H -0.02 0.39 -0.15 -0.55 8.40 8.07 3fiyA1 ASP 101 HA -0.02 -0.00 0.38 -0.75 4.63 4.24 3fiyA1 ASP 101 HB2 0.18 0.11 0.05 -0.04 2.71 3.01 3fiyA1 ASP 101 HB3 0.03 -0.05 -0.05 -0.04 2.70 2.60 3fiyA1 LEU 102 H -0.07 0.50 -0.24 -0.55 8.37 8.01 3fiyA1 LEU 102 HA -0.13 0.02 0.39 -0.75 4.35 3.88 3fiyA1 LEU 102 HB2 -0.10 0.06 0.14 -0.04 1.64 1.71 3fiyA1 LEU 102 HB3 -0.07 0.06 -0.06 -0.04 1.64 1.52 3fiyA1 LEU 102 HG -0.01 0.06 -0.03 -0.04 1.64 1.61 3fiyA1 LEU 102 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 3fiyA1 LEU 102 HD23 -0.10 0.02 -0.15 -0.04 0.89 0.61 3fiyA1 ASP 103 H -0.07 0.47 -0.22 -0.55 8.40 8.02 3fiyA1 ASP 103 HA -0.05 0.09 0.49 -0.75 4.63 4.41 3fiyA1 ASP 103 HB2 -0.06 0.03 0.12 -0.04 2.71 2.76 3fiyA1 ASP 103 HB3 -0.05 0.09 0.13 -0.04 2.70 2.83 3fiyA1 LEU 104 H -0.05 0.38 -0.21 -0.55 8.37 7.95 3fiyA1 LEU 104 HA -0.02 0.01 0.44 -0.75 4.35 4.02 3fiyA1 LEU 104 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 3fiyA1 LEU 104 HB3 -0.02 -0.07 -0.04 -0.04 1.64 1.48 3fiyA1 LEU 104 HG -0.03 0.11 0.00 -0.04 1.64 1.69 3fiyA1 LEU 104 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.73 3fiyA1 LEU 104 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 3fiyA1 MET 105 H -0.07 0.48 -0.25 -0.55 8.47 8.08 3fiyA1 MET 105 HA -0.02 -0.05 0.38 -0.75 4.52 4.08 3fiyA1 MET 105 HB2 -0.10 0.23 0.12 -0.04 2.15 2.36 3fiyA1 MET 105 HB3 -0.06 0.01 -0.04 -0.04 2.03 1.90 3fiyA1 MET 105 HG2 -0.16 -0.12 -0.03 -0.04 2.63 2.28 3fiyA1 MET 105 HG3 -0.18 0.26 0.04 -0.04 2.56 2.64 3fiyA1 MET 105 HE3 -0.69 -0.04 -0.26 -0.04 2.10 1.06 3fiyA1 ARG 106 H -0.05 0.43 -0.22 -0.55 8.46 8.07 3fiyA1 ARG 106 HA -0.03 0.14 0.42 -0.75 4.34 4.12 3fiyA1 ARG 106 HB2 -0.03 0.06 0.14 -0.04 1.90 2.03 3fiyA1 ARG 106 HB3 -0.03 0.06 0.18 -0.04 1.80 1.97 3fiyA1 ARG 106 HG2 -0.02 -0.03 -0.12 -0.04 1.67 1.45 3fiyA1 ARG 106 HG3 -0.02 0.11 0.07 -0.04 1.67 1.78 3fiyA1 ARG 106 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3fiyA1 ARG 106 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 3fiyA1 GLN 107 H -0.03 0.51 -0.17 -0.55 8.47 8.24 3fiyA1 GLN 107 HA -0.03 0.00 0.38 -0.75 4.36 3.96 3fiyA1 GLN 107 HB2 -0.02 0.14 0.17 -0.04 2.15 2.40 3fiyA1 GLN 107 HB3 -0.02 -0.10 0.01 -0.04 2.02 1.88 3fiyA1 GLN 107 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 3fiyA1 GLN 107 HG3 -0.03 0.30 0.07 -0.04 2.39 2.69 3fiyA1 GLN 107 HE21 -0.02 -0.07 -0.07 -0.04 6.97 6.77 3fiyA1 GLN 107 HE22 -0.03 0.04 -0.27 -0.04 7.69 7.39 3fiyA1 LEU 108 H -0.02 0.36 -0.37 -0.55 8.37 7.80 3fiyA1 LEU 108 HA -0.04 0.03 0.60 -0.75 4.35 4.20 3fiyA1 LEU 108 HB2 0.01 0.08 0.08 -0.04 1.64 1.78 3fiyA1 LEU 108 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 3fiyA1 LEU 108 HG 0.02 0.26 0.04 -0.04 1.64 1.91 3fiyA1 LEU 108 HD13 0.10 -0.05 -0.03 -0.04 0.93 0.91 3fiyA1 LEU 108 HD23 0.03 0.00 -0.09 -0.04 0.89 0.80 3fiyA1 GLY 109 H -0.03 0.35 -0.27 -0.55 8.43 7.93 3fiyA1 GLY 109 HA2 -0.04 0.10 0.31 -0.51 4.01 3.86 3fiyA1 GLY 109 HA3 -0.08 0.03 0.55 -0.51 4.01 4.00 3fiyA1 LEU 110 H -0.01 0.22 -0.05 -0.55 8.37 7.98 3fiyA1 LEU 110 HA 0.01 0.00 0.35 -0.75 4.35 3.97 3fiyA1 LEU 110 HB2 0.04 -0.01 -0.01 -0.04 1.64 1.61 3fiyA1 LEU 110 HB3 0.09 0.10 0.08 -0.04 1.64 1.88 3fiyA1 LEU 110 HG 0.05 0.08 0.08 -0.04 1.64 1.80 3fiyA1 LEU 110 HD13 0.12 -0.04 0.02 -0.04 0.93 0.99 3fiyA1 LEU 110 HD23 0.16 -0.02 -0.15 -0.04 0.89 0.84 3fiyA1 LYS 111 H 0.07 0.50 0.44 -0.55 8.42 8.88 3fiyA1 LYS 111 HA 0.03 0.25 0.77 -0.75 4.32 4.62 3fiyA1 LYS 111 HB2 0.01 -0.12 0.19 -0.04 1.87 1.92 3fiyA1 LYS 111 HB3 0.02 -0.00 0.18 -0.04 1.79 1.94 3fiyA1 LYS 111 HG2 0.14 0.01 0.24 -0.04 1.46 1.82 3fiyA1 LYS 111 HG3 0.17 0.04 0.21 -0.04 1.46 1.84 3fiyA1 LYS 111 HD2 0.05 -0.05 0.10 -0.04 1.69 1.75 3fiyA1 LYS 111 HD3 0.04 0.15 -0.02 -0.04 1.68 1.81 3fiyA1 LYS 111 HE2 0.07 0.04 0.07 -0.04 2.99 3.13 3fiyA1 LYS 111 HE3 0.14 -0.03 0.08 -0.04 2.99 3.14 3fiyA1 THR 112 H 0.04 0.30 0.18 -0.55 8.28 8.24 3fiyA1 THR 112 HA 0.07 0.15 0.61 -0.75 4.39 4.47 3fiyA1 THR 112 HB -0.02 0.10 -0.26 -0.04 4.32 4.10 3fiyA1 THR 112 HG23 -0.36 -0.04 -0.47 -0.04 1.22 0.31 3fiyA1 TYR 113 H 0.22 0.65 0.14 -0.55 8.29 8.74 3fiyA1 TYR 113 HA 0.20 0.08 0.89 -0.75 4.56 4.98 3fiyA1 TYR 113 HB2 0.08 0.04 -0.16 -0.04 3.06 2.98 3fiyA1 TYR 113 HB3 0.09 0.04 -0.07 -0.04 2.98 3.01 3fiyA1 TYR 113 HD2 0.09 0.04 -0.10 -0.04 7.15 7.15 3fiyA1 TYR 113 HE2 -0.05 -0.10 -0.20 -0.04 6.85 6.46 3fiyA1 ARG 114 H -0.02 0.58 0.33 -0.55 8.46 8.80 3fiyA1 ARG 114 HA -0.34 0.40 1.08 -0.75 4.34 4.73 3fiyA1 ARG 114 HB2 -0.79 0.02 -0.07 -0.04 1.90 1.03 3fiyA1 ARG 114 HB3 -0.20 -0.09 0.13 -0.04 1.80 1.60 3fiyA1 ARG 114 HG2 -0.22 -0.05 -0.30 -0.04 1.67 1.05 3fiyA1 ARG 114 HG3 -0.39 0.06 -0.14 -0.04 1.67 1.16 3fiyA1 ARG 114 HD2 -0.51 0.00 -0.13 -0.04 3.22 2.54 3fiyA1 ARG 114 HD3 -0.14 0.08 -0.07 -0.04 3.22 3.04 3fiyA1 PHE 115 H -0.65 0.68 0.38 -0.55 8.34 8.21 3fiyA1 PHE 115 HA -0.25 0.09 0.73 -0.75 4.62 4.44 3fiyA1 PHE 115 HB2 0.04 -0.09 0.01 -0.04 3.15 3.06 3fiyA1 PHE 115 HB3 -0.37 0.03 -0.19 -0.04 3.06 2.49 3fiyA1 PHE 115 HD2 -0.06 0.06 -0.27 -0.04 7.28 6.98 3fiyA1 PHE 115 HE2 -0.06 0.00 -0.16 -0.04 7.38 7.12 3fiyA1 PHE 115 HZ -0.15 0.07 -0.15 -0.04 7.32 7.06 3fiyA1 SER 116 H 0.18 0.02 0.11 -0.55 8.46 8.22 3fiyA1 SER 116 HA -0.10 0.29 1.09 -0.75 4.49 5.02 3fiyA1 SER 116 HB2 0.11 0.13 0.05 -0.04 3.95 4.20 3fiyA1 SER 116 HB3 0.04 0.09 0.03 -0.04 3.93 4.05 3fiyA1 ILE 117 H 0.07 0.70 0.26 -0.55 8.25 8.73 3fiyA1 ILE 117 HA -0.19 0.11 0.80 -0.75 4.18 4.15 3fiyA1 ILE 117 HB 0.10 0.09 0.13 -0.04 1.89 2.16 3fiyA1 ILE 117 HG12 -0.38 0.02 -0.13 -0.04 1.49 0.97 3fiyA1 ILE 117 HG13 -0.12 -0.07 -0.24 -0.04 1.21 0.75 3fiyA1 ILE 117 HG23 -0.29 -0.01 -0.23 -0.04 0.93 0.37 3fiyA1 ILE 117 HD13 -0.02 0.03 -0.14 -0.04 0.88 0.71 3fiyA1 ALA 118 H 0.40 0.23 0.10 -0.55 8.40 8.59 3fiyA1 ALA 118 HA 0.32 0.01 0.61 -0.75 4.34 4.52 3fiyA1 ALA 118 HB3 0.35 0.02 0.10 -0.04 1.41 1.84 3fiyA1 TRP 119 H 0.43 0.27 0.25 -0.55 7.97 8.37 3fiyA1 TRP 119 HA -0.16 0.12 0.36 -0.75 4.62 4.19 3fiyA1 TRP 119 HB2 -0.13 0.12 0.19 -0.04 3.23 3.37 3fiyA1 TRP 119 HB3 -0.03 -0.02 0.16 -0.04 3.23 3.29 3fiyA1 TRP 119 HD1 -0.19 -0.13 0.11 -0.04 7.22 6.96 3fiyA1 TRP 119 HE1 0.13 0.06 -0.01 -0.04 10.20 10.34 3fiyA1 TRP 119 HE3 0.31 -0.06 0.00 -0.04 7.59 7.81 3fiyA1 TRP 119 HZ2 0.04 0.07 -0.24 -0.04 7.44 7.27 3fiyA1 TRP 119 HZ3 0.08 -0.02 -0.04 -0.04 7.13 7.12 3fiyA1 TRP 119 HH2 -0.00 0.04 -0.13 -0.04 7.19 7.05 3fiyA1 ALA 120 H 0.26 0.10 -0.23 -0.55 8.40 7.98 3fiyA1 ALA 120 HA 0.18 0.23 0.25 -0.75 4.34 4.25 3fiyA1 ALA 120 HB3 0.14 0.00 -0.09 -0.04 1.41 1.43 3fiyA1 ARG 121 H 0.29 0.44 -0.44 -0.55 8.46 8.20 3fiyA1 ARG 121 HA 0.14 0.09 0.64 -0.75 4.34 4.46 3fiyA1 ARG 121 HB2 0.41 0.15 0.10 -0.04 1.90 2.52 3fiyA1 ARG 121 HB3 0.28 -0.05 0.04 -0.04 1.80 2.03 3fiyA1 ARG 121 HG2 0.00 0.07 0.02 -0.04 1.67 1.73 3fiyA1 ARG 121 HG3 0.17 -0.12 -0.01 -0.04 1.67 1.67 3fiyA1 ARG 121 HD2 0.33 -0.04 0.04 -0.04 3.22 3.51 3fiyA1 ARG 121 HD3 -0.04 0.04 0.03 -0.04 3.22 3.21 3fiyA1 ILE 122 H 0.35 0.27 -0.19 -0.55 8.25 8.14 3fiyA1 ILE 122 HA 0.28 0.09 0.69 -0.75 4.18 4.48 3fiyA1 ILE 122 HB 0.44 0.07 0.13 -0.04 1.89 2.49 3fiyA1 ILE 122 HG12 0.39 0.07 -0.08 -0.04 1.49 1.84 3fiyA1 ILE 122 HG13 0.42 0.01 -0.09 -0.04 1.21 1.51 3fiyA1 ILE 122 HG23 0.31 0.00 -0.07 -0.04 0.93 1.14 3fiyA1 ILE 122 HD13 0.39 -0.01 -0.28 -0.04 0.88 0.94 3fiyA1 GLN 123 H 0.42 0.60 0.06 -0.55 8.47 9.00 3fiyA1 GLN 123 HA 0.19 0.36 0.78 -0.75 4.36 4.93 3fiyA1 GLN 123 HB2 0.72 -0.07 0.12 -0.04 2.15 2.89 3fiyA1 GLN 123 HB3 0.39 -0.04 0.03 -0.04 2.02 2.35 3fiyA1 GLN 123 HG2 0.26 0.20 -0.28 -0.04 2.40 2.54 3fiyA1 GLN 123 HG3 0.45 -0.09 -0.34 -0.04 2.39 2.36 3fiyA1 GLN 123 HE21 0.34 -0.06 -0.03 -0.04 6.97 7.17 3fiyA1 GLN 123 HE22 0.20 0.50 -0.01 -0.04 7.69 8.35 3fiyA1 PRO 124 HA 0.19 0.02 0.67 -0.51 4.44 4.81 3fiyA1 PRO 124 HB2 0.04 -0.05 0.04 -0.04 2.28 2.27 3fiyA1 PRO 124 HB3 0.08 0.10 0.27 -0.04 2.02 2.42 3fiyA1 PRO 124 HG2 -0.00 -0.10 0.03 -0.04 2.03 1.92 3fiyA1 PRO 124 HG3 0.04 0.11 0.04 -0.04 2.03 2.18 3fiyA1 PRO 124 HD2 0.08 0.29 0.04 -0.04 3.68 4.05 3fiyA1 PRO 124 HD3 0.13 0.16 -0.35 -0.04 3.65 3.55 3fiyA1 ASP 125 H -0.22 0.21 -0.18 -0.55 8.40 7.66 3fiyA1 ASP 125 HA -0.17 0.14 0.77 -0.75 4.63 4.62 3fiyA1 ASP 125 HB2 -0.15 -0.09 0.15 -0.04 2.71 2.58 3fiyA1 ASP 125 HB3 -0.07 0.15 -0.17 -0.04 2.70 2.57 3fiyA1 SER 126 H -0.28 0.20 0.13 -0.55 8.46 7.96 3fiyA1 SER 126 HA -1.19 0.11 0.31 -0.75 4.49 2.97 3fiyA1 SER 126 HB2 -0.10 0.08 0.10 -0.04 3.95 3.99 3fiyA1 SER 126 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 3fiyA1 SER 127 H -0.36 0.01 -0.50 -0.55 8.46 7.06 3fiyA1 SER 127 HA -0.18 0.14 0.45 -0.75 4.49 4.15 3fiyA1 SER 127 HB2 -0.11 0.07 0.08 -0.04 3.95 3.95 3fiyA1 SER 127 HB3 -0.14 -0.01 0.04 -0.04 3.93 3.78 3fiyA1 ARG 128 H -0.64 0.36 -0.28 -0.55 8.46 7.35 3fiyA1 ARG 128 HA -0.35 0.03 0.23 -0.75 4.34 3.49 3fiyA1 ARG 128 HB2 -0.11 0.25 -0.01 -0.04 1.90 2.00 3fiyA1 ARG 128 HB3 0.00 -0.04 0.11 -0.04 1.80 1.84 3fiyA1 ARG 128 HG2 -0.31 -0.06 -0.06 -0.04 1.67 1.20 3fiyA1 ARG 128 HG3 -0.50 0.13 -0.38 -0.04 1.67 0.88 3fiyA1 ARG 128 HD2 -0.02 0.04 -0.09 -0.04 3.22 3.11 3fiyA1 ARG 128 HD3 0.12 -0.04 -0.05 -0.04 3.22 3.21 3fiyA1 GLN 129 H -0.13 -0.12 -0.59 -0.55 8.47 7.08 3fiyA1 GLN 129 HA 0.00 0.10 0.43 -0.75 4.36 4.14 3fiyA1 GLN 129 HB2 -0.05 -0.12 -0.02 -0.04 2.15 1.92 3fiyA1 GLN 129 HB3 -0.00 0.09 -0.08 -0.04 2.02 1.98 3fiyA1 GLN 129 HG2 -0.03 0.09 -0.05 -0.04 2.40 2.37 3fiyA1 GLN 129 HG3 -0.04 -0.05 -0.03 -0.04 2.39 2.22 3fiyA1 GLN 129 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 3fiyA1 GLN 129 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 3fiyA1 ILE 130 H 0.05 0.09 0.17 -0.55 8.25 8.01 3fiyA1 ILE 130 HA 0.13 0.33 0.60 -0.75 4.18 4.49 3fiyA1 ILE 130 HB 0.08 -0.07 0.11 -0.04 1.89 1.97 3fiyA1 ILE 130 HG12 0.09 -0.03 0.11 -0.04 1.49 1.62 3fiyA1 ILE 130 HG13 0.10 0.01 0.03 -0.04 1.21 1.31 3fiyA1 ILE 130 HG23 0.13 -0.01 -0.20 -0.04 0.93 0.81 3fiyA1 ILE 130 HD13 0.17 0.02 -0.06 -0.04 0.88 0.97 3fiyA1 ASN 131 H 0.14 0.78 0.35 -0.55 8.53 9.26 3fiyA1 ASN 131 HA 0.07 0.05 0.75 -0.75 4.76 4.88 3fiyA1 ASN 131 HB2 0.09 0.04 0.05 -0.04 2.88 3.01 3fiyA1 ASN 131 HB3 0.14 0.29 0.31 -0.04 2.79 3.49 3fiyA1 ASN 131 HD21 0.04 0.00 0.05 -0.04 7.03 7.07 3fiyA1 ASN 131 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 3fiyA1 GLN 132 H 0.07 0.24 0.16 -0.55 8.47 8.40 3fiyA1 GLN 132 HA 0.10 0.10 0.38 -0.75 4.36 4.19 3fiyA1 GLN 132 HB2 0.06 -0.02 0.09 -0.04 2.15 2.24 3fiyA1 GLN 132 HB3 0.06 0.03 0.05 -0.04 2.02 2.13 3fiyA1 GLN 132 HG2 0.06 0.08 0.10 -0.04 2.40 2.59 3fiyA1 GLN 132 HG3 0.05 0.02 0.04 -0.04 2.39 2.46 3fiyA1 GLN 132 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 3fiyA1 GLN 132 HE22 0.05 0.05 0.00 -0.04 7.69 7.75 3fiyA1 ARG 133 H 0.08 0.12 -0.10 -0.55 8.46 8.01 3fiyA1 ARG 133 HA 0.09 0.09 0.48 -0.75 4.34 4.24 3fiyA1 ARG 133 HB2 0.08 0.12 0.14 -0.04 1.90 2.19 3fiyA1 ARG 133 HB3 0.10 0.02 0.03 -0.04 1.80 1.91 3fiyA1 ARG 133 HG2 0.06 0.03 0.04 -0.04 1.67 1.75 3fiyA1 ARG 133 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 3fiyA1 ARG 133 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 3fiyA1 ARG 133 HD3 0.06 -0.02 0.04 -0.04 3.22 3.26 3fiyA1 GLY 134 H 0.14 0.19 -0.18 -0.55 8.43 8.03 3fiyA1 GLY 134 HA2 0.23 -0.00 0.42 -0.51 4.01 4.14 3fiyA1 GLY 134 HA3 0.23 0.33 0.26 -0.51 4.01 4.32 3fiyA1 LEU 135 H 0.20 0.45 -0.11 -0.55 8.37 8.36 3fiyA1 LEU 135 HA 0.36 0.00 0.38 -0.75 4.35 4.34 3fiyA1 LEU 135 HB2 0.20 0.02 0.06 -0.04 1.64 1.88 3fiyA1 LEU 135 HB3 0.15 0.06 0.08 -0.04 1.64 1.89 3fiyA1 LEU 135 HG 0.14 0.01 -0.16 -0.04 1.64 1.58 3fiyA1 LEU 135 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.06 3fiyA1 LEU 135 HD23 0.12 0.01 -0.05 -0.04 0.89 0.92 3fiyA1 ASP 136 H 0.13 0.49 -0.29 -0.55 8.40 8.18 3fiyA1 ASP 136 HA 0.06 0.03 0.38 -0.75 4.63 4.35 3fiyA1 ASP 136 HB2 0.07 0.09 0.15 -0.04 2.71 2.97 3fiyA1 ASP 136 HB3 0.07 0.10 0.15 -0.04 2.70 2.99 3fiyA1 PHE 137 H 0.15 0.43 -0.29 -0.55 8.34 8.08 3fiyA1 PHE 137 HA -0.35 0.03 0.43 -0.75 4.62 3.98 3fiyA1 PHE 137 HB2 -0.23 0.02 0.13 -0.04 3.15 3.04 3fiyA1 PHE 137 HB3 -0.29 0.18 0.19 -0.04 3.06 3.10 3fiyA1 PHE 137 HD2 -1.20 0.01 0.01 -0.04 7.28 6.07 3fiyA1 PHE 137 HE2 -0.62 0.01 -0.01 -0.04 7.38 6.72 3fiyA1 PHE 137 HZ -0.23 -0.03 -0.14 -0.04 7.32 6.88 3fiyA1 TYR 138 H -0.05 0.36 -0.13 -0.55 8.29 7.92 3fiyA1 TYR 138 HA -0.51 -0.02 0.42 -0.75 4.56 3.70 3fiyA1 TYR 138 HB2 0.10 0.15 0.08 -0.04 3.06 3.35 3fiyA1 TYR 138 HB3 0.07 0.01 -0.01 -0.04 2.98 3.01 3fiyA1 TYR 138 HD2 0.13 0.10 -0.02 -0.04 7.15 7.31 3fiyA1 TYR 138 HE2 0.39 0.03 0.01 -0.04 6.85 7.24 3fiyA1 ARG 139 H 0.02 0.39 -0.32 -0.55 8.46 8.00 3fiyA1 ARG 139 HA 0.04 0.07 0.41 -0.75 4.34 4.11 3fiyA1 ARG 139 HB2 0.06 0.04 0.06 -0.04 1.90 2.02 3fiyA1 ARG 139 HB3 0.01 0.10 0.17 -0.04 1.80 2.03 3fiyA1 ARG 139 HG2 0.01 -0.03 -0.19 -0.04 1.67 1.42 3fiyA1 ARG 139 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 3fiyA1 ARG 139 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 3fiyA1 ARG 139 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 3fiyA1 ARG 140 H -0.17 0.61 -0.08 -0.55 8.46 8.27 3fiyA1 ARG 140 HA -0.05 0.02 0.41 -0.75 4.34 3.96 3fiyA1 ARG 140 HB2 -0.35 0.13 0.21 -0.04 1.90 1.84 3fiyA1 ARG 140 HB3 -0.06 -0.07 0.01 -0.04 1.80 1.64 3fiyA1 ARG 140 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 3fiyA1 ARG 140 HG3 -0.05 0.15 0.08 -0.04 1.67 1.80 3fiyA1 ARG 140 HD2 0.06 -0.03 0.00 -0.04 3.22 3.21 3fiyA1 ARG 140 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 3fiyA1 LEU 141 H -0.58 0.56 -0.13 -0.55 8.37 7.69 3fiyA1 LEU 141 HA -0.25 -0.01 0.38 -0.75 4.35 3.72 3fiyA1 LEU 141 HB2 -1.08 -0.01 0.04 -0.04 1.64 0.55 3fiyA1 LEU 141 HB3 -0.58 0.08 0.13 -0.04 1.64 1.23 3fiyA1 LEU 141 HG -0.44 0.06 -0.30 -0.04 1.64 0.92 3fiyA1 LEU 141 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 3fiyA1 LEU 141 HD23 -0.76 -0.02 -0.11 -0.04 0.89 -0.05 3fiyA1 VAL 142 H -0.17 0.63 -0.12 -0.55 8.24 8.03 3fiyA1 VAL 142 HA -0.07 0.01 0.39 -0.75 4.13 3.70 3fiyA1 VAL 142 HB 0.03 0.09 0.16 -0.04 2.12 2.36 3fiyA1 VAL 142 HG13 0.14 0.00 -0.11 -0.04 0.97 0.96 3fiyA1 VAL 142 HG23 0.06 -0.00 -0.00 -0.04 0.95 0.96 3fiyA1 GLU 143 H -0.01 0.57 -0.15 -0.55 8.60 8.47 3fiyA1 GLU 143 HA 0.12 0.05 0.46 -0.75 4.29 4.16 3fiyA1 GLU 143 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 3fiyA1 GLU 143 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 3fiyA1 GLU 143 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 3fiyA1 GLU 143 HG3 0.03 0.18 0.08 -0.04 2.34 2.59 3fiyA1 GLY 144 H -0.01 0.50 -0.29 -0.55 8.43 8.08 3fiyA1 GLY 144 HA2 0.01 -0.02 0.39 -0.51 4.01 3.87 3fiyA1 GLY 144 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 3fiyA1 LEU 145 H -0.05 0.44 -0.17 -0.55 8.37 8.04 3fiyA1 LEU 145 HA -0.05 -0.02 0.39 -0.75 4.35 3.92 3fiyA1 LEU 145 HB2 -0.15 0.14 0.19 -0.04 1.64 1.78 3fiyA1 LEU 145 HB3 -0.10 0.21 -0.05 -0.04 1.64 1.66 3fiyA1 LEU 145 HG -0.07 0.12 -0.03 -0.04 1.64 1.62 3fiyA1 LEU 145 HD13 0.07 -0.04 -0.12 -0.04 0.93 0.79 3fiyA1 LEU 145 HD23 -0.01 -0.03 -0.14 -0.04 0.89 0.67 3fiyA1 HIS 146 H -0.02 0.52 -0.04 -0.55 8.41 8.32 3fiyA1 HIS 146 HA 0.02 0.07 0.43 -0.75 4.63 4.39 3fiyA1 HIS 146 HB2 0.01 0.05 0.18 -0.04 3.26 3.47 3fiyA1 HIS 146 HB3 0.01 -0.07 0.03 -0.04 3.20 3.13 3fiyA1 HIS 146 HD2 0.02 -0.06 -0.01 -0.04 6.97 6.88 3fiyA1 HIS 146 HE1 0.02 -0.03 0.02 -0.04 7.75 7.72 3fiyA1 LYS 147 H 0.07 0.49 -0.25 -0.55 8.42 8.17 3fiyA1 LYS 147 HA 0.04 -0.01 0.41 -0.75 4.32 4.00 3fiyA1 LYS 147 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 3fiyA1 LYS 147 HB3 0.01 0.13 0.11 -0.04 1.79 2.00 3fiyA1 LYS 147 HG2 -0.00 -0.09 -0.00 -0.04 1.46 1.33 3fiyA1 LYS 147 HG3 0.00 0.01 -0.08 -0.04 1.46 1.35 3fiyA1 LYS 147 HD2 0.00 -0.07 0.04 -0.04 1.69 1.63 3fiyA1 LYS 147 HD3 0.01 0.05 0.14 -0.04 1.68 1.84 3fiyA1 LYS 147 HE2 0.02 0.07 0.03 -0.04 2.99 3.06 3fiyA1 LYS 147 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 3fiyA1 ARG 148 H 0.01 0.36 -0.58 -0.55 8.46 7.70 3fiyA1 ARG 148 HA -0.00 0.10 0.77 -0.75 4.34 4.45 3fiyA1 ARG 148 HB2 -0.02 0.08 0.06 -0.04 1.90 1.98 3fiyA1 ARG 148 HB3 -0.02 -0.06 0.13 -0.04 1.80 1.80 3fiyA1 ARG 148 HG2 -0.02 -0.06 -0.09 -0.04 1.67 1.46 3fiyA1 ARG 148 HG3 -0.02 0.04 -0.15 -0.04 1.67 1.51 3fiyA1 ARG 148 HD2 -0.05 0.02 -0.10 -0.04 3.22 3.06 3fiyA1 ARG 148 HD3 -0.04 0.03 -0.09 -0.04 3.22 3.07 3fiyA1 ASP 149 H 0.04 0.43 -0.36 -0.55 8.40 7.96 3fiyA1 ASP 149 HA 0.06 0.02 0.30 -0.75 4.63 4.25 3fiyA1 ASP 149 HB2 0.02 0.13 -0.10 -0.04 2.71 2.71 3fiyA1 ASP 149 HB3 0.03 -0.04 0.21 -0.04 2.70 2.85 3fiyA1 ILE 150 H -0.02 0.58 -0.13 -0.55 8.25 8.14 3fiyA1 ILE 150 HA 0.01 0.29 0.63 -0.75 4.18 4.36 3fiyA1 ILE 150 HB -0.02 -0.11 -0.04 -0.04 1.89 1.68 3fiyA1 ILE 150 HG12 0.01 0.30 -0.26 -0.04 1.49 1.49 3fiyA1 ILE 150 HG13 -0.01 0.15 -0.50 -0.04 1.21 0.81 3fiyA1 ILE 150 HG23 0.07 -0.04 -0.49 -0.04 0.93 0.44 3fiyA1 ILE 150 HD13 -0.04 -0.07 -0.16 -0.04 0.88 0.57 3fiyA1 LEU 151 H 0.01 0.73 0.21 -0.55 8.37 8.78 3fiyA1 LEU 151 HA -0.08 0.14 0.55 -0.75 4.35 4.21 3fiyA1 LEU 151 HB2 0.01 -0.04 0.18 -0.04 1.64 1.75 3fiyA1 LEU 151 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 3fiyA1 LEU 151 HG 0.02 0.13 0.05 -0.04 1.64 1.80 3fiyA1 LEU 151 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3fiyA1 LEU 151 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 3fiyA1 PRO 152 HA 0.11 0.10 0.67 -0.51 4.44 4.81 3fiyA1 PRO 152 HB2 -0.06 -0.02 0.12 -0.04 2.28 2.28 3fiyA1 PRO 152 HB3 0.22 -0.08 0.05 -0.04 2.02 2.16 3fiyA1 PRO 152 HG2 -0.23 0.17 0.20 -0.04 2.03 2.13 3fiyA1 PRO 152 HG3 -0.19 -0.00 0.08 -0.04 2.03 1.88 3fiyA1 PRO 152 HD2 -0.13 0.12 0.30 -0.04 3.68 3.93 3fiyA1 PRO 152 HD3 -0.45 0.29 0.36 -0.04 3.65 3.82 3fiyA1 MET 153 H -0.08 0.57 0.34 -0.55 8.47 8.76 3fiyA1 MET 153 HA -0.32 0.38 0.86 -0.75 4.52 4.69 3fiyA1 MET 153 HB2 -0.21 0.06 -0.14 -0.04 2.15 1.82 3fiyA1 MET 153 HB3 -0.31 -0.10 0.02 -0.04 2.03 1.60 3fiyA1 MET 153 HG2 -0.37 -0.08 -0.47 -0.04 2.63 1.67 3fiyA1 MET 153 HG3 -0.30 0.08 -0.27 -0.04 2.56 2.04 3fiyA1 MET 153 HE3 -0.63 0.02 -0.26 -0.04 2.10 1.18 3fiyA1 ALA 154 H -0.63 0.63 0.24 -0.55 8.40 8.10 3fiyA1 ALA 154 HA -1.23 0.23 1.07 -0.75 4.34 3.66 3fiyA1 ALA 154 HB3 -0.94 0.00 -0.07 -0.04 1.41 0.36 3fiyA1 THR 155 H -0.42 0.63 0.42 -0.55 8.28 8.36 3fiyA1 THR 155 HA -0.05 0.21 0.77 -0.75 4.39 4.56 3fiyA1 THR 155 HB -0.02 -0.17 0.10 -0.04 4.32 4.19 3fiyA1 THR 155 HG23 0.03 -0.05 -0.39 -0.04 1.22 0.76 3fiyA1 LEU 156 H 0.10 0.86 0.36 -0.55 8.37 9.13 3fiyA1 LEU 156 HA 0.11 -0.01 0.53 -0.75 4.35 4.23 3fiyA1 LEU 156 HB2 0.17 0.18 0.35 -0.04 1.64 2.30 3fiyA1 LEU 156 HB3 -0.03 -0.08 0.05 -0.04 1.64 1.54 3fiyA1 LEU 156 HG 0.23 0.02 -0.03 -0.04 1.64 1.81 3fiyA1 LEU 156 HD13 -0.25 0.01 -0.03 -0.04 0.93 0.63 3fiyA1 LEU 156 HD23 -0.51 -0.02 -0.03 -0.04 0.89 0.29 3fiyA1 TYR 157 H 0.23 0.50 0.08 -0.55 8.29 8.55 3fiyA1 TYR 157 HA 0.34 0.14 1.05 -0.75 4.56 5.34 3fiyA1 TYR 157 HB2 0.21 0.10 -0.07 -0.04 3.06 3.26 3fiyA1 TYR 157 HB3 -0.39 0.04 0.24 -0.04 2.98 2.83 3fiyA1 TYR 157 HD2 0.49 0.07 -0.02 -0.04 7.15 7.65 3fiyA1 TYR 157 HE2 0.41 0.02 -0.10 -0.04 6.85 7.14 3fiyA1 HIS 158 H 0.02 0.19 -0.04 -0.55 8.41 8.03 3fiyA1 HIS 158 HA -0.31 0.29 0.91 -0.75 4.63 4.77 3fiyA1 HIS 158 HB2 -0.09 0.08 -0.07 -0.04 3.26 3.15 3fiyA1 HIS 158 HB3 -0.08 -0.18 0.18 -0.04 3.20 3.08 3fiyA1 HIS 158 HD2 -0.14 0.10 -0.10 -0.04 6.97 6.79 3fiyA1 HIS 158 HE1 -0.84 0.02 -0.11 -0.04 7.75 6.77 3fiyA1 TRP 159 H -0.81 0.21 -0.30 -0.55 7.97 6.52 3fiyA1 TRP 159 HA -0.40 0.08 0.29 -0.75 4.62 3.84 3fiyA1 TRP 159 HB2 -0.35 0.14 0.07 -0.04 3.23 3.06 3fiyA1 TRP 159 HB3 -0.05 0.02 0.06 -0.04 3.23 3.21 3fiyA1 TRP 159 HD1 -0.18 -0.02 -0.07 -0.04 7.22 6.91 3fiyA1 TRP 159 HE1 -0.26 0.48 -0.02 -0.04 10.20 10.35 3fiyA1 TRP 159 HE3 -2.59 -0.04 -0.09 -0.04 7.59 4.83 3fiyA1 TRP 159 HZ2 -0.23 -0.01 -0.10 -0.04 7.44 7.06 3fiyA1 TRP 159 HZ3 -2.28 -0.02 -0.09 -0.04 7.13 4.70 3fiyA1 TRP 159 HH2 -0.16 0.01 -0.10 -0.04 7.19 6.90 3fiyA1 ASP 160 H 0.09 0.12 -0.39 -0.55 8.40 7.68 3fiyA1 ASP 160 HA 0.41 0.13 0.76 -0.75 4.63 5.17 3fiyA1 ASP 160 HB2 0.28 -0.00 0.16 -0.04 2.71 3.10 3fiyA1 ASP 160 HB3 0.28 0.02 0.08 -0.04 2.70 3.03 3fiyA1 LEU 161 H 0.35 0.44 -0.15 -0.55 8.37 8.47 3fiyA1 LEU 161 HA 0.27 0.13 0.38 -0.75 4.35 4.38 3fiyA1 LEU 161 HB2 0.50 0.03 0.03 -0.04 1.64 2.16 3fiyA1 LEU 161 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 3fiyA1 LEU 161 HG -0.57 0.17 -0.11 -0.04 1.64 1.09 3fiyA1 LEU 161 HD13 -0.63 0.01 -0.02 -0.04 0.93 0.25 3fiyA1 LEU 161 HD23 -0.48 -0.01 -0.09 -0.04 0.89 0.27 3fiyA1 PRO 162 HA -0.14 0.15 0.57 -0.51 4.44 4.51 3fiyA1 PRO 162 HB2 -1.39 -0.16 0.04 -0.04 2.28 0.72 3fiyA1 PRO 162 HB3 -0.20 0.23 0.09 -0.04 2.02 2.10 3fiyA1 PRO 162 HG2 -1.83 0.17 -0.03 -0.04 2.03 0.30 3fiyA1 PRO 162 HG3 -0.38 -0.06 -0.14 -0.04 2.03 1.42 3fiyA1 PRO 162 HD2 -1.69 0.10 0.18 -0.04 3.68 2.23 3fiyA1 PRO 162 HD3 -0.44 0.12 0.23 -0.04 3.65 3.53 3fiyA1 GLN 163 H -0.04 0.85 0.39 -0.55 8.47 9.12 3fiyA1 GLN 163 HA -0.14 0.02 0.33 -0.75 4.36 3.82 3fiyA1 GLN 163 HB2 0.01 -0.02 -0.20 -0.04 2.15 1.90 3fiyA1 GLN 163 HB3 0.05 0.08 0.06 -0.04 2.02 2.17 3fiyA1 GLN 163 HG2 0.02 0.05 -0.06 -0.04 2.40 2.37 3fiyA1 GLN 163 HG3 0.01 -0.01 -0.18 -0.04 2.39 2.16 3fiyA1 GLN 163 HE21 -0.05 0.06 -0.05 -0.04 6.97 6.88 3fiyA1 GLN 163 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.59 3fiyA1 TRP 164 H 0.05 0.19 -0.26 -0.55 7.97 7.40 3fiyA1 TRP 164 HA -0.09 0.11 0.36 -0.75 4.62 4.25 3fiyA1 TRP 164 HB2 -0.08 0.01 -0.01 -0.04 3.23 3.11 3fiyA1 TRP 164 HB3 -0.08 0.02 0.05 -0.04 3.23 3.18 3fiyA1 TRP 164 HD1 -0.13 0.10 -0.29 -0.04 7.22 6.86 3fiyA1 TRP 164 HE1 -0.20 0.46 -0.03 -0.04 10.20 10.38 3fiyA1 TRP 164 HE3 -0.10 -0.03 -0.33 -0.04 7.59 7.09 3fiyA1 TRP 164 HZ2 0.10 0.04 -0.05 -0.04 7.44 7.49 3fiyA1 TRP 164 HZ3 -0.03 0.03 -0.09 -0.04 7.13 7.00 3fiyA1 TRP 164 HH2 0.10 0.03 -0.05 -0.04 7.19 7.23 3fiyA1 VAL 165 H -1.17 0.24 -0.36 -0.55 8.24 6.40 3fiyA1 VAL 165 HA -0.77 0.14 0.40 -0.75 4.13 3.15 3fiyA1 VAL 165 HB -1.08 0.07 0.03 -0.04 2.12 1.10 3fiyA1 VAL 165 HG13 -0.78 -0.01 -0.09 -0.04 0.97 0.04 3fiyA1 VAL 165 HG23 -2.45 0.00 -0.03 -0.04 0.95 -1.56 3fiyA1 GLU 166 H -0.41 0.32 -0.22 -0.55 8.60 7.74 3fiyA1 GLU 166 HA -0.26 -0.05 0.37 -0.75 4.29 3.60 3fiyA1 GLU 166 HB2 -0.22 -0.07 0.05 -0.04 2.09 1.81 3fiyA1 GLU 166 HB3 -0.16 0.17 0.12 -0.04 1.99 2.08 3fiyA1 GLU 166 HG2 -0.11 -0.00 -0.03 -0.04 2.34 2.16 3fiyA1 GLU 166 HG3 -0.10 0.06 -0.19 -0.04 2.34 2.07 3fiyA1 ASP 167 H -0.11 0.50 -0.24 -0.55 8.40 8.00 3fiyA1 ASP 167 HA -0.04 0.04 0.37 -0.75 4.63 4.25 3fiyA1 ASP 167 HB2 0.05 0.13 0.11 -0.04 2.71 2.97 3fiyA1 ASP 167 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 3fiyA1 GLU 168 H -0.10 0.22 -0.71 -0.55 8.60 7.46 3fiyA1 GLU 168 HA -0.01 0.17 0.77 -0.75 4.29 4.47 3fiyA1 GLU 168 HB2 -0.05 0.02 0.14 -0.04 2.09 2.17 3fiyA1 GLU 168 HB3 0.01 -0.07 0.19 -0.04 1.99 2.08 3fiyA1 GLU 168 HG2 0.07 0.01 -0.01 -0.04 2.34 2.36 3fiyA1 GLU 168 HG3 0.12 0.02 -0.12 -0.04 2.34 2.31 3fiyA1 GLY 169 H -0.08 0.47 -0.48 -0.55 8.43 7.79 3fiyA1 GLY 169 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 3fiyA1 GLY 169 HA3 -0.06 0.13 0.83 -0.51 4.01 4.40 3fiyA1 GLY 170 H -0.25 0.53 -0.07 -0.55 8.43 8.10 3fiyA1 GLY 170 HA2 -0.52 -0.02 0.11 -0.51 4.01 3.06 3fiyA1 GLY 170 HA3 -0.21 0.03 0.43 -0.51 4.01 3.76 3fiyA1 TRP 171 H -0.09 0.12 0.13 -0.55 7.97 7.58 3fiyA1 TRP 171 HA -0.05 0.13 0.33 -0.75 4.62 4.28 3fiyA1 TRP 171 HB2 -0.12 0.01 0.03 -0.04 3.23 3.11 3fiyA1 TRP 171 HB3 -0.15 0.07 0.07 -0.04 3.23 3.19 3fiyA1 TRP 171 HD1 0.11 0.05 0.00 -0.04 7.22 7.35 3fiyA1 TRP 171 HE1 0.04 -0.07 -0.03 -0.04 10.20 10.10 3fiyA1 TRP 171 HE3 -0.07 0.07 -0.19 -0.04 7.59 7.36 3fiyA1 TRP 171 HZ2 -1.18 -0.07 -0.06 -0.04 7.44 6.09 3fiyA1 TRP 171 HZ3 -0.05 0.05 -0.22 -0.04 7.13 6.87 3fiyA1 TRP 171 HH2 -0.43 0.02 -0.06 -0.04 7.19 6.68 3fiyA1 LEU 172 H 0.07 0.27 -0.39 -0.55 8.37 7.77 3fiyA1 LEU 172 HA -0.02 0.05 0.42 -0.75 4.35 4.04 3fiyA1 LEU 172 HB2 0.03 0.23 0.08 -0.04 1.64 1.94 3fiyA1 LEU 172 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 3fiyA1 LEU 172 HG 0.15 -0.08 -0.00 -0.04 1.64 1.66 3fiyA1 LEU 172 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 3fiyA1 LEU 172 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.69 3fiyA1 SER 173 H -0.01 0.39 -0.44 -0.55 8.46 7.86 3fiyA1 SER 173 HA -0.00 0.13 0.77 -0.75 4.49 4.64 3fiyA1 SER 173 HB2 -0.03 0.05 0.11 -0.04 3.95 4.03 3fiyA1 SER 173 HB3 -0.09 0.11 0.07 -0.04 3.93 3.98 3fiyA1 ARG 174 H -0.16 0.23 0.18 -0.55 8.46 8.15 3fiyA1 ARG 174 HA -0.97 0.13 0.40 -0.75 4.34 3.14 3fiyA1 ARG 174 HB2 -0.07 0.11 0.16 -0.04 1.90 2.06 3fiyA1 ARG 174 HB3 -0.05 -0.03 0.13 -0.04 1.80 1.80 3fiyA1 ARG 174 HG2 -0.02 -0.07 -0.10 -0.04 1.67 1.44 3fiyA1 ARG 174 HG3 0.03 0.05 0.08 -0.04 1.67 1.78 3fiyA1 ARG 174 HD2 0.13 0.08 0.04 -0.04 3.22 3.43 3fiyA1 ARG 174 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 3fiyA1 GLU 175 H -0.07 0.12 -0.20 -0.55 8.60 7.90 3fiyA1 GLU 175 HA 0.01 0.07 0.39 -0.75 4.29 4.00 3fiyA1 GLU 175 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 3fiyA1 GLU 175 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 3fiyA1 GLU 175 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 3fiyA1 GLU 175 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 3fiyA1 SER 176 H -0.09 0.51 -0.50 -0.55 8.46 7.83 3fiyA1 SER 176 HA -0.08 -0.01 0.41 -0.75 4.49 4.06 3fiyA1 SER 176 HB2 -0.14 0.28 -0.03 -0.04 3.95 4.02 3fiyA1 SER 176 HB3 -0.64 -0.15 -0.12 -0.04 3.93 2.98 3fiyA1 ALA 177 H 0.06 0.52 -0.29 -0.55 8.40 8.15 3fiyA1 ALA 177 HA 0.37 0.02 0.47 -0.75 4.34 4.45 3fiyA1 ALA 177 HB3 0.12 0.06 -0.02 -0.04 1.41 1.53 3fiyA1 SER 178 H 0.10 0.25 -0.24 -0.55 8.46 8.03 3fiyA1 SER 178 HA 0.11 0.10 0.51 -0.75 4.49 4.44 3fiyA1 SER 178 HB2 0.08 0.14 0.15 -0.04 3.95 4.29 3fiyA1 SER 178 HB3 0.08 -0.00 0.01 -0.04 3.93 3.98 3fiyA1 ARG 179 H 0.17 0.40 -0.11 -0.55 8.46 8.36 3fiyA1 ARG 179 HA 0.30 0.07 0.43 -0.75 4.34 4.38 3fiyA1 ARG 179 HB2 0.21 0.09 0.13 -0.04 1.90 2.29 3fiyA1 ARG 179 HB3 0.38 -0.05 0.01 -0.04 1.80 2.10 3fiyA1 ARG 179 HG2 0.11 0.20 0.01 -0.04 1.67 1.94 3fiyA1 ARG 179 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.57 3fiyA1 ARG 179 HD2 0.33 0.01 -0.04 -0.04 3.22 3.49 3fiyA1 ARG 179 HD3 0.55 -0.02 -0.01 -0.04 3.22 3.71 3fiyA1 PHE 180 H 0.44 0.58 -0.23 -0.55 8.34 8.58 3fiyA1 PHE 180 HA -0.24 -0.03 0.41 -0.75 4.62 4.00 3fiyA1 PHE 180 HB2 0.43 0.01 0.11 -0.04 3.15 3.66 3fiyA1 PHE 180 HB3 0.22 0.17 0.14 -0.04 3.06 3.56 3fiyA1 PHE 180 HD2 -0.16 0.10 -0.07 -0.04 7.28 7.11 3fiyA1 PHE 180 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 3fiyA1 PHE 180 HZ -0.16 0.08 -0.03 -0.04 7.32 7.17 3fiyA1 ALA 181 H 0.18 0.40 -0.30 -0.55 8.40 8.13 3fiyA1 ALA 181 HA -0.16 0.02 0.41 -0.75 4.34 3.86 3fiyA1 ALA 181 HB3 0.04 0.05 0.01 -0.04 1.41 1.47 3fiyA1 GLU 182 H 0.09 0.49 -0.21 -0.55 8.60 8.42 3fiyA1 GLU 182 HA 0.03 0.05 0.47 -0.75 4.29 4.09 3fiyA1 GLU 182 HB2 0.21 0.09 0.18 -0.04 2.09 2.53 3fiyA1 GLU 182 HB3 0.13 -0.03 0.03 -0.04 1.99 2.08 3fiyA1 GLU 182 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 3fiyA1 GLU 182 HG3 0.07 0.10 0.06 -0.04 2.34 2.53 3fiyA1 TYR 183 H 0.09 0.52 -0.13 -0.55 8.29 8.22 3fiyA1 TYR 183 HA -0.05 0.01 0.43 -0.75 4.56 4.21 3fiyA1 TYR 183 HB2 -0.27 -0.04 0.09 -0.04 3.06 2.81 3fiyA1 TYR 183 HB3 -0.78 0.12 0.22 -0.04 2.98 2.50 3fiyA1 TYR 183 HD2 -0.83 0.01 0.02 -0.04 7.15 6.32 3fiyA1 TYR 183 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.70 3fiyA1 THR 184 H -0.52 0.61 -0.14 -0.55 8.28 7.68 3fiyA1 THR 184 HA -0.77 -0.04 0.37 -0.75 4.39 3.20 3fiyA1 THR 184 HB -0.41 0.13 0.22 -0.04 4.32 4.21 3fiyA1 THR 184 HG23 -0.41 0.00 -0.11 -0.04 1.22 0.66 3fiyA1 HIS 185 H -0.10 0.62 -0.16 -0.55 8.41 8.22 3fiyA1 HIS 185 HA -0.20 0.05 0.33 -0.75 4.63 4.06 3fiyA1 HIS 185 HB2 -0.10 0.05 0.14 -0.04 3.26 3.30 3fiyA1 HIS 185 HB3 -0.07 0.08 0.17 -0.04 3.20 3.34 3fiyA1 HIS 185 HD2 -0.04 -0.02 -0.28 -0.04 6.97 6.59 3fiyA1 HIS 185 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.65 3fiyA1 ALA 186 H 0.03 0.52 -0.20 -0.55 8.40 8.20 3fiyA1 ALA 186 HA 0.06 0.02 0.40 -0.75 4.34 4.07 3fiyA1 ALA 186 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 3fiyA1 LEU 187 H -0.19 0.54 -0.10 -0.55 8.37 8.06 3fiyA1 LEU 187 HA 0.06 0.00 0.43 -0.75 4.35 4.09 3fiyA1 LEU 187 HB2 -0.35 0.14 0.14 -0.04 1.64 1.53 3fiyA1 LEU 187 HB3 0.10 0.01 -0.09 -0.04 1.64 1.62 3fiyA1 LEU 187 HG -0.06 -0.05 -0.05 -0.04 1.64 1.43 3fiyA1 LEU 187 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.03 3fiyA1 LEU 187 HD23 0.11 0.01 -0.06 -0.04 0.89 0.90 3fiyA1 VAL 188 H -0.40 0.74 -0.07 -0.55 8.24 7.96 3fiyA1 VAL 188 HA -0.42 0.02 0.43 -0.75 4.13 3.41 3fiyA1 VAL 188 HB -0.46 0.09 0.05 -0.04 2.12 1.76 3fiyA1 VAL 188 HG13 -0.44 0.01 -0.06 -0.04 0.97 0.43 3fiyA1 VAL 188 HG23 -1.09 0.02 -0.02 -0.04 0.95 -0.18 3fiyA1 ALA 189 H -0.28 0.60 -0.17 -0.55 8.40 8.01 3fiyA1 ALA 189 HA -0.18 0.06 0.45 -0.75 4.34 3.91 3fiyA1 ALA 189 HB3 -0.23 0.00 0.10 -0.04 1.41 1.24 3fiyA1 ALA 190 H -0.02 0.30 -0.36 -0.55 8.40 7.77 3fiyA1 ALA 190 HA 0.04 0.09 0.60 -0.75 4.34 4.31 3fiyA1 ALA 190 HB3 0.08 -0.02 0.07 -0.04 1.41 1.50 3fiyA1 LEU 191 H 0.17 0.55 0.01 -0.55 8.37 8.56 3fiyA1 LEU 191 HA 0.15 0.19 0.84 -0.75 4.35 4.77 3fiyA1 LEU 191 HB2 0.37 0.06 -0.04 -0.04 1.64 1.99 3fiyA1 LEU 191 HB3 0.19 -0.04 0.04 -0.04 1.64 1.79 3fiyA1 LEU 191 HG 0.16 -0.08 -0.44 -0.04 1.64 1.24 3fiyA1 LEU 191 HD13 0.19 -0.02 -0.17 -0.04 0.93 0.89 3fiyA1 LEU 191 HD23 0.11 0.03 -0.06 -0.04 0.89 0.93 3fiyA1 GLY 192 H 0.13 0.48 -0.05 -0.55 8.43 8.44 3fiyA1 GLY 192 HA2 0.45 -0.02 0.37 -0.51 4.01 4.30 3fiyA1 GLY 192 HA3 0.05 0.17 0.38 -0.51 4.01 4.11 3fiyA1 ASP 193 H 0.09 0.11 -0.17 -0.55 8.40 7.88 3fiyA1 ASP 193 HA 0.14 0.33 0.51 -0.75 4.63 4.85 3fiyA1 ASP 193 HB2 0.04 0.11 0.16 -0.04 2.71 2.98 3fiyA1 ASP 193 HB3 0.03 -0.16 0.08 -0.04 2.70 2.62 3fiyA1 GLN 194 H 0.19 0.49 -0.55 -0.55 8.47 8.05 3fiyA1 GLN 194 HA 0.07 0.16 0.79 -0.75 4.36 4.63 3fiyA1 GLN 194 HB2 0.14 0.07 0.01 -0.04 2.15 2.34 3fiyA1 GLN 194 HB3 0.16 -0.06 0.06 -0.04 2.02 2.14 3fiyA1 GLN 194 HG2 0.07 -0.07 -0.21 -0.04 2.40 2.16 3fiyA1 GLN 194 HG3 0.06 -0.04 -0.04 -0.04 2.39 2.33 3fiyA1 GLN 194 HE21 -0.18 -0.02 0.00 -0.04 6.97 6.74 3fiyA1 GLN 194 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.59 3fiyA1 ILE 195 H 0.22 0.35 -0.15 -0.55 8.25 8.12 3fiyA1 ILE 195 HA -0.06 0.17 0.84 -0.75 4.18 4.38 3fiyA1 ILE 195 HB -0.44 0.04 0.04 -0.04 1.89 1.50 3fiyA1 ILE 195 HG12 -0.15 0.01 -0.12 -0.04 1.49 1.19 3fiyA1 ILE 195 HG13 -0.02 0.01 -0.36 -0.04 1.21 0.79 3fiyA1 ILE 195 HG23 -1.19 -0.05 -0.24 -0.04 0.93 -0.59 3fiyA1 ILE 195 HD13 -0.47 -0.05 -0.15 -0.04 0.88 0.17 3fiyA1 PRO 196 HA 0.17 0.13 0.50 -0.51 4.44 4.73 3fiyA1 PRO 196 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 3fiyA1 PRO 196 HB3 0.10 0.06 0.06 -0.04 2.02 2.19 3fiyA1 PRO 196 HG2 -0.03 0.08 0.04 -0.04 2.03 2.07 3fiyA1 PRO 196 HG3 0.05 -0.02 0.04 -0.04 2.03 2.06 3fiyA1 PRO 196 HD2 -0.02 0.15 0.29 -0.04 3.68 4.05 3fiyA1 PRO 196 HD3 0.15 0.16 -0.11 -0.04 3.65 3.80 3fiyA1 LEU 197 H -0.17 0.32 -0.15 -0.55 8.37 7.83 3fiyA1 LEU 197 HA 0.10 0.23 0.98 -0.75 4.35 4.91 3fiyA1 LEU 197 HB2 -0.26 0.00 0.09 -0.04 1.64 1.44 3fiyA1 LEU 197 HB3 -0.39 -0.09 -0.13 -0.04 1.64 0.99 3fiyA1 LEU 197 HG -0.15 0.02 -0.43 -0.04 1.64 1.04 3fiyA1 LEU 197 HD13 -0.50 -0.01 -0.20 -0.04 0.93 0.17 3fiyA1 LEU 197 HD23 -0.44 0.03 -0.10 -0.04 0.89 0.34 3fiyA1 TRP 198 H 0.33 0.75 0.34 -0.55 7.97 8.83 3fiyA1 TRP 198 HA -0.11 0.18 1.07 -0.75 4.62 5.00 3fiyA1 TRP 198 HB2 -0.34 0.03 0.12 -0.04 3.23 3.00 3fiyA1 TRP 198 HB3 -0.20 -0.08 -0.03 -0.04 3.23 2.88 3fiyA1 TRP 198 HD1 0.14 0.10 -0.17 -0.04 7.22 7.26 3fiyA1 TRP 198 HE1 0.15 0.36 0.09 -0.04 10.20 10.76 3fiyA1 TRP 198 HE3 -0.16 -0.02 -0.07 -0.04 7.59 7.29 3fiyA1 TRP 198 HZ2 0.03 0.02 -0.46 -0.04 7.44 6.99 3fiyA1 TRP 198 HZ3 -0.18 -0.11 -0.15 -0.04 7.13 6.65 3fiyA1 TRP 198 HH2 -0.05 0.00 -0.31 -0.04 7.19 6.79 3fiyA1 VAL 199 H 0.06 0.75 0.35 -0.55 8.24 8.86 3fiyA1 VAL 199 HA -0.03 0.21 0.72 -0.75 4.13 4.28 3fiyA1 VAL 199 HB -0.04 -0.04 -0.04 -0.04 2.12 1.95 3fiyA1 VAL 199 HG13 -0.02 -0.07 -0.28 -0.04 0.97 0.56 3fiyA1 VAL 199 HG23 0.07 0.01 -0.39 -0.04 0.95 0.59 3fiyA1 THR 200 H 0.04 0.59 0.36 -0.55 8.28 8.72 3fiyA1 THR 200 HA 0.16 0.07 0.62 -0.75 4.39 4.48 3fiyA1 THR 200 HB 0.38 -0.03 0.09 -0.04 4.32 4.72 3fiyA1 THR 200 HG23 -0.01 0.08 0.06 -0.04 1.22 1.31 3fiyA1 HIS 201 H 0.13 0.15 0.24 -0.55 8.41 8.38 3fiyA1 HIS 201 HA 0.11 0.21 1.05 -0.75 4.63 5.25 3fiyA1 HIS 201 HB2 -0.18 0.02 0.11 -0.04 3.26 3.17 3fiyA1 HIS 201 HB3 -0.18 -0.00 -0.10 -0.04 3.20 2.87 3fiyA1 HIS 201 HD2 -0.24 0.03 -0.06 -0.04 6.97 6.65 3fiyA1 HIS 201 HE1 -1.67 -0.06 -0.03 -0.04 7.75 5.95 3fiyA1 ASN 202 H 0.14 0.40 0.25 -0.55 8.53 8.77 3fiyA1 ASN 202 HA -0.11 0.18 0.94 -0.75 4.76 5.01 3fiyA1 ASN 202 HB2 -0.30 0.02 -0.05 -0.04 2.88 2.51 3fiyA1 ASN 202 HB3 -0.59 -0.05 0.23 -0.04 2.79 2.33 3fiyA1 ASN 202 HD21 -0.79 -0.00 -0.20 -0.04 7.03 5.99 3fiyA1 ASN 202 HD22 -1.43 -0.07 -0.17 -0.04 7.74 6.03 3fiyA1 GLU 203 H -0.13 0.49 0.06 -0.55 8.60 8.47 3fiyA1 GLU 203 HA -0.22 0.01 0.48 -0.75 4.29 3.80 3fiyA1 GLU 203 HB2 0.36 0.09 -0.07 -0.04 2.09 2.43 3fiyA1 GLU 203 HB3 0.00 -0.12 0.14 -0.04 1.99 1.98 3fiyA1 GLU 203 HG2 -0.08 0.03 -0.12 -0.04 2.34 2.13 3fiyA1 GLU 203 HG3 -0.10 -0.01 -0.24 -0.04 2.34 1.96 3fiyA1 PRO 204 HA -0.38 0.07 0.42 -0.51 4.44 4.04 3fiyA1 PRO 204 HB2 -1.15 0.07 -0.02 -0.04 2.28 1.13 3fiyA1 PRO 204 HB3 -0.78 0.06 0.03 -0.04 2.02 1.28 3fiyA1 PRO 204 HG2 -1.80 -0.01 0.05 -0.04 2.03 0.23 3fiyA1 PRO 204 HG3 -0.96 0.14 -0.01 -0.04 2.03 1.16 3fiyA1 PRO 204 HD2 -0.46 0.13 0.25 -0.04 3.68 3.56 3fiyA1 PRO 204 HD3 -0.33 0.14 -0.17 -0.04 3.65 3.24 3fiyA1 MET 205 H -0.49 0.12 -0.27 -0.55 8.47 7.27 3fiyA1 MET 205 HA 0.16 0.11 0.42 -0.75 4.52 4.46 3fiyA1 MET 205 HB2 -0.05 0.05 0.12 -0.04 2.15 2.23 3fiyA1 MET 205 HB3 -0.18 -0.03 0.06 -0.04 2.03 1.84 3fiyA1 MET 205 HG2 -0.19 0.18 0.04 -0.04 2.63 2.62 3fiyA1 MET 205 HG3 -0.12 -0.09 -0.10 -0.04 2.56 2.22 3fiyA1 MET 205 HE3 -0.55 0.05 -0.02 -0.04 2.10 1.53 3fiyA1 VAL 206 H -0.17 0.26 -0.18 -0.55 8.24 7.60 3fiyA1 VAL 206 HA -0.12 0.05 0.49 -0.75 4.13 3.79 3fiyA1 VAL 206 HB -0.22 0.17 0.10 -0.04 2.12 2.13 3fiyA1 VAL 206 HG13 -0.36 -0.01 -0.10 -0.04 0.97 0.46 3fiyA1 VAL 206 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.86 3fiyA1 THR 207 H -0.32 0.36 -0.15 -0.55 8.28 7.62 3fiyA1 THR 207 HA -0.40 0.03 0.38 -0.75 4.39 3.64 3fiyA1 THR 207 HB -0.27 0.16 0.14 -0.04 4.32 4.31 3fiyA1 THR 207 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 3fiyA1 VAL 208 H -0.08 0.46 -0.27 -0.55 8.24 7.79 3fiyA1 VAL 208 HA 0.04 0.04 0.36 -0.75 4.13 3.82 3fiyA1 VAL 208 HB 0.11 0.10 0.19 -0.04 2.12 2.48 3fiyA1 VAL 208 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.91 3fiyA1 VAL 208 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 3fiyA1 TRP 209 H 0.18 0.63 0.04 -0.55 7.97 8.27 3fiyA1 TRP 209 HA -0.06 0.04 0.50 -0.75 4.62 4.34 3fiyA1 TRP 209 HB2 -0.16 0.12 0.16 -0.04 3.23 3.31 3fiyA1 TRP 209 HB3 -0.18 -0.04 0.13 -0.04 3.23 3.10 3fiyA1 TRP 209 HD1 -0.12 -0.01 -0.14 -0.04 7.22 6.90 3fiyA1 TRP 209 HE1 -0.04 0.04 -0.04 -0.04 10.20 10.11 3fiyA1 TRP 209 HE3 -0.38 -0.02 -0.02 -0.04 7.59 7.13 3fiyA1 TRP 209 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 3fiyA1 TRP 209 HZ3 -0.05 0.02 -0.02 -0.04 7.13 7.04 3fiyA1 TRP 209 HH2 -0.08 0.04 -0.01 -0.04 7.19 7.10 3fiyA1 ALA 210 H -0.07 0.57 0.11 -0.55 8.40 8.47 3fiyA1 ALA 210 HA -0.21 0.03 0.55 -0.75 4.34 3.95 3fiyA1 ALA 210 HB3 -0.74 0.02 0.05 -0.04 1.41 0.71 3fiyA1 GLY 211 H -0.12 0.36 -0.25 -0.55 8.43 7.87 3fiyA1 GLY 211 HA2 -0.27 0.23 0.42 -0.51 4.01 3.88 3fiyA1 GLY 211 HA3 -0.18 0.14 0.27 -0.51 4.01 3.73 3fiyA1 TYR 212 H 0.04 0.22 -0.18 -0.55 8.29 7.82 3fiyA1 TYR 212 HA -0.12 0.14 0.90 -0.75 4.56 4.73 3fiyA1 TYR 212 HB2 -0.07 0.19 0.06 -0.04 3.06 3.20 3fiyA1 TYR 212 HB3 -0.14 -0.07 -0.09 -0.04 2.98 2.63 3fiyA1 TYR 212 HD2 -0.08 0.10 -0.08 -0.04 7.15 7.05 3fiyA1 TYR 212 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 3fiyA1 HIS 213 H -0.05 0.23 0.16 -0.55 8.41 8.20 3fiyA1 HIS 213 HA -0.31 0.00 0.54 -0.75 4.63 4.11 3fiyA1 HIS 213 HB2 -1.02 0.11 0.37 -0.04 3.26 2.69 3fiyA1 HIS 213 HB3 -1.24 0.01 0.01 -0.04 3.20 1.94 3fiyA1 HIS 213 HD2 -0.14 0.10 -0.18 -0.04 6.97 6.70 3fiyA1 HIS 213 HE1 0.05 0.05 0.06 -0.04 7.75 7.86 3fiyA1 MET 214 H -0.25 0.44 0.22 -0.55 8.47 8.33 3fiyA1 MET 214 HA -0.13 0.21 0.82 -0.75 4.52 4.66 3fiyA1 MET 214 HB2 -0.12 -0.10 0.08 -0.04 2.15 1.97 3fiyA1 MET 214 HB3 -0.05 0.02 0.08 -0.04 2.03 2.04 3fiyA1 MET 214 HG2 -0.48 0.04 -0.02 -0.04 2.63 2.14 3fiyA1 MET 214 HG3 0.08 -0.03 -0.04 -0.04 2.56 2.53 3fiyA1 MET 214 HE3 0.02 0.01 0.00 -0.04 2.10 2.08 3fiyA1 GLY 215 H -0.15 0.03 -0.27 -0.55 8.43 7.50 3fiyA1 GLY 215 HA2 -0.12 -0.04 0.00 -0.51 4.01 3.33 3fiyA1 GLY 215 HA3 -0.05 0.13 0.06 -0.51 4.01 3.64 3fiyA1 LEU 216 H -0.10 0.04 -0.17 -0.55 8.37 7.60 3fiyA1 LEU 216 HA 0.15 0.16 0.48 -0.75 4.35 4.38 3fiyA1 LEU 216 HB2 -0.13 -0.05 0.07 -0.04 1.64 1.49 3fiyA1 LEU 216 HB3 -0.30 -0.11 -0.06 -0.04 1.64 1.13 3fiyA1 LEU 216 HG 0.04 0.08 -0.00 -0.04 1.64 1.72 3fiyA1 LEU 216 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.81 3fiyA1 LEU 216 HD23 0.21 -0.00 0.06 -0.04 0.89 1.11 3fiyA1 PHE 217 H -0.10 0.49 -0.09 -0.55 8.34 8.09 3fiyA1 PHE 217 HA -0.39 0.16 0.80 -0.75 4.62 4.43 3fiyA1 PHE 217 HB2 -0.31 -0.04 -0.30 -0.04 3.15 2.46 3fiyA1 PHE 217 HB3 -0.14 -0.01 -0.03 -0.04 3.06 2.84 3fiyA1 PHE 217 HD2 -0.30 0.20 -0.34 -0.04 7.28 6.81 3fiyA1 PHE 217 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 3fiyA1 PHE 217 HZ 0.20 0.01 -0.07 -0.04 7.32 7.42 3fiyA1 ALA 218 H -1.95 0.03 0.06 -0.55 8.40 5.99 3fiyA1 ALA 218 HA -1.26 0.13 0.32 -0.75 4.34 2.77 3fiyA1 ALA 218 HB3 -1.31 -0.01 -0.02 -0.04 1.41 0.03 3fiyA1 PRO 219 HA -0.35 -0.00 0.35 -0.51 4.44 3.93 3fiyA1 PRO 219 HB2 -0.21 0.08 0.12 -0.04 2.28 2.23 3fiyA1 PRO 219 HB3 -0.20 -0.08 0.12 -0.04 2.02 1.81 3fiyA1 PRO 219 HG2 -0.61 0.10 0.04 -0.04 2.03 1.52 3fiyA1 PRO 219 HG3 -0.34 -0.04 0.08 -0.04 2.03 1.69 3fiyA1 PRO 219 HD2 -0.51 0.19 0.43 -0.04 3.68 3.75 3fiyA1 PRO 219 HD3 -0.16 -0.04 0.13 -0.04 3.65 3.54 3fiyA1 GLY 220 H -0.43 0.44 0.18 -0.55 8.43 8.07 3fiyA1 GLY 220 HA2 -0.08 0.13 0.23 -0.51 4.01 3.78 3fiyA1 GLY 220 HA3 0.09 0.04 0.40 -0.51 4.01 4.03 3fiyA1 LEU 221 H -0.39 0.32 0.03 -0.55 8.37 7.78 3fiyA1 LEU 221 HA -0.13 0.08 0.52 -0.75 4.35 4.07 3fiyA1 LEU 221 HB2 -0.53 0.07 0.22 -0.04 1.64 1.36 3fiyA1 LEU 221 HB3 -0.11 -0.02 0.04 -0.04 1.64 1.51 3fiyA1 LEU 221 HG -0.10 0.02 0.01 -0.04 1.64 1.52 3fiyA1 LEU 221 HD13 -0.26 0.00 -0.13 -0.04 0.93 0.49 3fiyA1 LEU 221 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 3fiyA1 LYS 222 H -0.09 0.08 0.00 -0.55 8.42 7.86 3fiyA1 LYS 222 HA -0.13 0.24 0.42 -0.75 4.32 4.09 3fiyA1 LYS 222 HB2 -0.07 -0.02 -0.01 -0.04 1.87 1.72 3fiyA1 LYS 222 HB3 -0.08 -0.06 0.20 -0.04 1.79 1.81 3fiyA1 LYS 222 HG2 -0.08 0.04 -0.72 -0.04 1.46 0.66 3fiyA1 LYS 222 HG3 -0.05 -0.03 -0.14 -0.04 1.46 1.20 3fiyA1 LYS 222 HD2 -0.08 -0.11 0.02 -0.04 1.69 1.49 3fiyA1 LYS 222 HD3 -0.11 0.30 0.11 -0.04 1.68 1.94 3fiyA1 LYS 222 HE2 -0.05 0.20 0.08 -0.04 2.99 3.19 3fiyA1 LYS 222 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 3fiyA1 ASP 223 H -0.14 0.75 -0.02 -0.55 8.40 8.44 3fiyA1 ASP 223 HA -0.13 0.20 0.87 -0.75 4.63 4.81 3fiyA1 ASP 223 HB2 -0.07 0.06 -0.12 -0.04 2.71 2.54 3fiyA1 ASP 223 HB3 -0.07 -0.03 0.15 -0.04 2.70 2.70 3fiyA1 PRO 224 HA -1.37 0.02 0.42 -0.51 4.44 3.00 3fiyA1 PRO 224 HB2 -0.16 0.03 0.07 -0.04 2.28 2.18 3fiyA1 PRO 224 HB3 -0.22 0.03 0.12 -0.04 2.02 1.91 3fiyA1 PRO 224 HG2 -0.14 0.06 0.08 -0.04 2.03 1.99 3fiyA1 PRO 224 HG3 -0.30 0.08 0.11 -0.04 2.03 1.87 3fiyA1 PRO 224 HD2 -0.15 0.08 0.19 -0.04 3.68 3.77 3fiyA1 PRO 224 HD3 -0.19 0.31 -0.05 -0.04 3.65 3.68 3fiyA1 THR 225 H -0.13 0.13 -0.37 -0.55 8.28 7.36 3fiyA1 THR 225 HA 0.06 0.14 0.46 -0.75 4.39 4.30 3fiyA1 THR 225 HB 0.00 -0.00 0.13 -0.04 4.32 4.41 3fiyA1 THR 225 HG23 -0.03 0.02 0.04 -0.04 1.22 1.20 3fiyA1 LEU 226 H -0.19 0.61 -0.34 -0.55 8.37 7.90 3fiyA1 LEU 226 HA -0.19 0.12 0.69 -0.75 4.35 4.22 3fiyA1 LEU 226 HB2 -0.10 0.16 0.02 -0.04 1.64 1.67 3fiyA1 LEU 226 HB3 -0.18 -0.08 0.08 -0.04 1.64 1.42 3fiyA1 LEU 226 HG -0.07 -0.01 -0.00 -0.04 1.64 1.52 3fiyA1 LEU 226 HD13 0.05 0.00 0.01 -0.04 0.93 0.96 3fiyA1 LEU 226 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 3fiyA1 GLY 227 H -0.22 0.45 -0.21 -0.55 8.43 7.90 3fiyA1 GLY 227 HA2 -0.20 0.01 0.27 -0.51 4.01 3.58 3fiyA1 GLY 227 HA3 -0.21 0.14 0.26 -0.51 4.01 3.70 3fiyA1 GLY 228 H -1.34 0.22 -0.18 -0.55 8.43 6.59 3fiyA1 GLY 228 HA2 -0.70 0.06 0.40 -0.51 4.01 3.26 3fiyA1 GLY 228 HA3 -0.55 0.09 0.27 -0.51 4.01 3.31 3fiyA1 ARG 229 H -0.50 0.16 -0.22 -0.55 8.46 7.35 3fiyA1 ARG 229 HA -0.93 0.06 0.39 -0.75 4.34 3.11 3fiyA1 ARG 229 HB2 -1.13 -0.00 0.08 -0.04 1.90 0.81 3fiyA1 ARG 229 HB3 -0.57 0.11 0.14 -0.04 1.80 1.43 3fiyA1 ARG 229 HG2 -0.60 0.04 -0.17 -0.04 1.67 0.89 3fiyA1 ARG 229 HG3 -1.48 -0.02 0.04 -0.04 1.67 0.17 3fiyA1 ARG 229 HD2 -0.61 -0.02 0.02 -0.04 3.22 2.57 3fiyA1 ARG 229 HD3 -0.30 -0.05 0.04 -0.04 3.22 2.87 3fiyA1 VAL 230 H -0.49 0.51 -0.18 -0.55 8.24 7.53 3fiyA1 VAL 230 HA -0.30 0.19 0.34 -0.75 4.13 3.61 3fiyA1 VAL 230 HB -0.45 0.08 0.06 -0.04 2.12 1.77 3fiyA1 VAL 230 HG13 -0.40 -0.03 -0.20 -0.04 0.97 0.30 3fiyA1 VAL 230 HG23 -1.02 0.02 -0.12 -0.04 0.95 -0.21 3fiyA1 ALA 231 H -0.34 0.65 -0.08 -0.55 8.40 8.08 3fiyA1 ALA 231 HA -0.03 -0.06 0.36 -0.75 4.34 3.86 3fiyA1 ALA 231 HB3 -0.32 0.02 0.08 -0.04 1.41 1.15 3fiyA1 HIS 232 H -0.19 0.69 -0.16 -0.55 8.41 8.21 3fiyA1 HIS 232 HA 0.08 0.01 0.37 -0.75 4.63 4.33 3fiyA1 HIS 232 HB2 -0.16 0.03 0.07 -0.04 3.26 3.16 3fiyA1 HIS 232 HB3 -0.31 0.13 0.10 -0.04 3.20 3.08 3fiyA1 HIS 232 HD2 0.19 0.05 -0.10 -0.04 6.97 7.07 3fiyA1 HIS 232 HE1 0.15 -0.04 -0.10 -0.04 7.75 7.72 3fiyA1 HIS 233 H -0.20 0.53 -0.17 -0.55 8.41 8.02 3fiyA1 HIS 233 HA -0.06 -0.01 0.52 -0.75 4.63 4.34 3fiyA1 HIS 233 HB2 0.01 0.20 0.17 -0.04 3.26 3.60 3fiyA1 HIS 233 HB3 0.17 -0.12 -0.00 -0.04 3.20 3.21 3fiyA1 HIS 233 HD2 0.12 -0.04 -0.11 -0.04 6.97 6.90 3fiyA1 HIS 233 HE1 -0.04 0.12 -0.02 -0.04 7.75 7.76 3fiyA1 LEU 234 H -0.20 0.61 -0.15 -0.55 8.37 8.09 3fiyA1 LEU 234 HA -0.88 -0.02 0.46 -0.75 4.35 3.15 3fiyA1 LEU 234 HB2 -0.32 0.17 0.17 -0.04 1.64 1.62 3fiyA1 LEU 234 HB3 -0.92 -0.11 0.01 -0.04 1.64 0.59 3fiyA1 LEU 234 HG -0.65 0.21 0.02 -0.04 1.64 1.18 3fiyA1 LEU 234 HD13 -0.44 -0.06 -0.05 -0.04 0.93 0.34 3fiyA1 LEU 234 HD23 -2.05 -0.04 -0.01 -0.04 0.89 -1.25 3fiyA1 LEU 235 H -0.10 0.62 -0.10 -0.55 8.37 8.24 3fiyA1 LEU 235 HA -0.06 0.00 0.44 -0.75 4.35 3.98 3fiyA1 LEU 235 HB2 -0.03 0.10 0.17 -0.04 1.64 1.84 3fiyA1 LEU 235 HB3 -0.03 0.03 -0.03 -0.04 1.64 1.58 3fiyA1 LEU 235 HG 0.26 -0.06 0.03 -0.04 1.64 1.82 3fiyA1 LEU 235 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 3fiyA1 LEU 235 HD23 0.05 -0.00 0.01 -0.04 0.89 0.90 3fiyA1 LEU 236 H -0.14 0.66 -0.09 -0.55 8.37 8.26 3fiyA1 LEU 236 HA -0.04 0.06 0.42 -0.75 4.35 4.03 3fiyA1 LEU 236 HB2 -0.24 0.09 0.13 -0.04 1.64 1.58 3fiyA1 LEU 236 HB3 0.01 0.04 0.17 -0.04 1.64 1.82 3fiyA1 LEU 236 HG 0.05 -0.06 -0.12 -0.04 1.64 1.47 3fiyA1 LEU 236 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 3fiyA1 LEU 236 HD23 0.08 -0.00 0.03 -0.04 0.89 0.95 3fiyA1 SER 237 H 0.02 0.55 -0.29 -0.55 8.46 8.19 3fiyA1 SER 237 HA 0.24 0.02 0.49 -0.75 4.49 4.48 3fiyA1 SER 237 HB2 0.39 -0.09 0.11 -0.04 3.95 4.31 3fiyA1 SER 237 HB3 0.33 0.07 0.14 -0.04 3.93 4.43 3fiyA1 HIS 238 H 0.10 0.47 -0.21 -0.55 8.41 8.23 3fiyA1 HIS 238 HA 0.22 -0.07 0.46 -0.75 4.63 4.48 3fiyA1 HIS 238 HB2 0.03 -0.15 0.14 -0.04 3.26 3.24 3fiyA1 HIS 238 HB3 -0.04 0.23 0.24 -0.04 3.20 3.59 3fiyA1 HIS 238 HD2 -0.04 0.17 -0.04 -0.04 6.97 7.01 3fiyA1 HIS 238 HE1 -0.13 -0.01 -0.14 -0.04 7.75 7.43 3fiyA1 GLY 239 H 0.07 0.54 -0.12 -0.55 8.43 8.37 3fiyA1 GLY 239 HA2 -0.17 0.17 0.40 -0.51 4.01 3.90 3fiyA1 GLY 239 HA3 -0.01 0.05 0.14 -0.51 4.01 3.68 3fiyA1 GLN 240 H 0.04 0.59 -0.10 -0.55 8.47 8.45 3fiyA1 GLN 240 HA -0.00 0.04 0.48 -0.75 4.36 4.13 3fiyA1 GLN 240 HB2 0.10 0.10 0.10 -0.04 2.15 2.40 3fiyA1 GLN 240 HB3 0.04 -0.08 0.04 -0.04 2.02 1.98 3fiyA1 GLN 240 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 3fiyA1 GLN 240 HG3 0.05 0.28 0.05 -0.04 2.39 2.73 3fiyA1 GLN 240 HE21 0.06 -0.07 -0.10 -0.04 6.97 6.82 3fiyA1 GLN 240 HE22 0.05 0.03 -0.08 -0.04 7.69 7.65 3fiyA1 ALA 241 H 0.04 0.54 -0.24 -0.55 8.40 8.19 3fiyA1 ALA 241 HA -0.14 -0.03 0.47 -0.75 4.34 3.90 3fiyA1 ALA 241 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 3fiyA1 LEU 242 H -0.22 0.65 -0.11 -0.55 8.37 8.15 3fiyA1 LEU 242 HA -0.14 -0.03 0.42 -0.75 4.35 3.85 3fiyA1 LEU 242 HB2 -0.46 0.01 0.11 -0.04 1.64 1.25 3fiyA1 LEU 242 HB3 -0.21 0.18 0.15 -0.04 1.64 1.72 3fiyA1 LEU 242 HG -0.05 -0.04 -0.12 -0.04 1.64 1.39 3fiyA1 LEU 242 HD13 -0.13 -0.03 0.05 -0.04 0.93 0.78 3fiyA1 LEU 242 HD23 -0.07 0.07 -0.16 -0.04 0.89 0.69 3fiyA1 GLN 243 H -0.06 0.47 -0.22 -0.55 8.47 8.11 3fiyA1 GLN 243 HA -0.01 0.05 0.44 -0.75 4.36 4.08 3fiyA1 GLN 243 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 3fiyA1 GLN 243 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.93 3fiyA1 GLN 243 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.37 3fiyA1 GLN 243 HG3 -0.03 0.37 0.14 -0.04 2.39 2.83 3fiyA1 GLN 243 HE21 0.01 -0.09 -0.02 -0.04 6.97 6.82 3fiyA1 GLN 243 HE22 0.00 0.05 -0.00 -0.04 7.69 7.70 3fiyA1 ALA 244 H -0.04 0.46 -0.23 -0.55 8.40 8.05 3fiyA1 ALA 244 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 3fiyA1 ALA 244 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 3fiyA1 PHE 245 H 0.02 0.48 -0.22 -0.55 8.34 8.07 3fiyA1 PHE 245 HA -0.28 -0.01 0.39 -0.75 4.62 3.96 3fiyA1 PHE 245 HB2 -0.31 -0.04 0.07 -0.04 3.15 2.83 3fiyA1 PHE 245 HB3 -0.18 0.18 0.19 -0.04 3.06 3.20 3fiyA1 PHE 245 HD2 -0.40 -0.00 -0.11 -0.04 7.28 6.73 3fiyA1 PHE 245 HE2 -0.24 0.05 -0.12 -0.04 7.38 7.03 3fiyA1 PHE 245 HZ 0.09 0.04 -0.66 -0.04 7.32 6.74 3fiyA1 ARG 246 H 0.06 0.65 -0.03 -0.55 8.46 8.59 3fiyA1 ARG 246 HA -0.08 0.03 0.40 -0.75 4.34 3.94 3fiyA1 ARG 246 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 3fiyA1 ARG 246 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 3fiyA1 ARG 246 HG2 0.08 0.23 0.07 -0.04 1.67 2.00 3fiyA1 ARG 246 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 3fiyA1 ARG 246 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 3fiyA1 ARG 246 HD3 0.21 -0.05 -0.02 -0.04 3.22 3.32 3fiyA1 ALA 247 H -0.06 0.50 -0.24 -0.55 8.40 8.05 3fiyA1 ALA 247 HA -0.05 -0.01 0.38 -0.75 4.34 3.91 3fiyA1 ALA 247 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 3fiyA1 LEU 248 H -0.19 0.38 -0.25 -0.55 8.37 7.77 3fiyA1 LEU 248 HA -0.14 0.00 0.54 -0.75 4.35 4.00 3fiyA1 LEU 248 HB2 -0.36 0.10 0.09 -0.04 1.64 1.43 3fiyA1 LEU 248 HB3 -0.27 -0.06 -0.06 -0.04 1.64 1.20 3fiyA1 LEU 248 HG -0.19 0.03 0.01 -0.04 1.64 1.44 3fiyA1 LEU 248 HD13 -0.59 -0.03 -0.09 -0.04 0.93 0.19 3fiyA1 LEU 248 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.61 3fiyA1 SER 249 H -0.33 0.41 -0.21 -0.55 8.46 7.78 3fiyA1 SER 249 HA -0.36 0.02 0.30 -0.75 4.49 3.70 3fiyA1 SER 249 HB2 -0.12 0.24 -0.06 -0.04 3.95 3.97 3fiyA1 SER 249 HB3 -0.11 -0.01 -0.09 -0.04 3.93 3.68 3fiyA1 PRO 250 HA -0.11 0.00 0.41 -0.51 4.44 4.23 3fiyA1 PRO 250 HB2 0.02 0.14 -0.45 -0.04 2.28 1.94 3fiyA1 PRO 250 HB3 -0.14 -0.04 -0.06 -0.04 2.02 1.74 3fiyA1 PRO 250 HG2 -0.38 0.03 -0.06 -0.04 2.03 1.58 3fiyA1 PRO 250 HG3 -0.50 -0.02 -0.04 -0.04 2.03 1.42 3fiyA1 PRO 250 HD2 -1.15 0.15 0.07 -0.04 3.68 2.70 3fiyA1 PRO 250 HD3 -0.60 0.04 -0.17 -0.04 3.65 2.88 3fiyA1 ALA 251 H -0.02 0.05 0.16 -0.55 8.40 8.04 3fiyA1 ALA 251 HA 0.00 0.02 0.44 -0.75 4.34 4.05 3fiyA1 ALA 251 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 3fiyA1 GLY 252 H 0.04 0.10 0.19 -0.55 8.43 8.21 3fiyA1 GLY 252 HA2 0.07 -0.03 0.33 -0.51 4.01 3.87 3fiyA1 GLY 252 HA3 0.07 0.02 0.38 -0.51 4.01 3.97 3fiyA1 SER 253 H 0.12 0.34 -0.33 -0.55 8.46 8.04 3fiyA1 SER 253 HA 0.25 0.24 1.01 -0.75 4.49 5.24 3fiyA1 SER 253 HB2 0.29 0.07 -0.23 -0.04 3.95 4.04 3fiyA1 SER 253 HB3 0.28 -0.06 -0.12 -0.04 3.93 3.99 3fiyA1 GLN 254 H 0.35 0.63 0.28 -0.55 8.47 9.18 3fiyA1 GLN 254 HA 0.32 0.16 0.91 -0.75 4.36 4.99 3fiyA1 GLN 254 HB2 0.28 0.02 0.07 -0.04 2.15 2.49 3fiyA1 GLN 254 HB3 0.35 -0.10 0.01 -0.04 2.02 2.25 3fiyA1 GLN 254 HG2 0.20 0.03 -0.09 -0.04 2.40 2.49 3fiyA1 GLN 254 HG3 0.19 0.06 -0.33 -0.04 2.39 2.27 3fiyA1 GLN 254 HE21 0.13 -0.03 -0.07 -0.04 6.97 6.96 3fiyA1 GLN 254 HE22 0.12 0.08 -0.08 -0.04 7.69 7.76 3fiyA1 MET 255 H -0.09 0.22 0.23 -0.55 8.47 8.29 3fiyA1 MET 255 HA -0.18 0.28 1.11 -0.75 4.52 4.96 3fiyA1 MET 255 HB2 -1.84 0.03 -0.11 -0.04 2.15 0.19 3fiyA1 MET 255 HB3 -0.86 0.02 0.10 -0.04 2.03 1.25 3fiyA1 MET 255 HG2 -0.33 0.02 -0.18 -0.04 2.63 2.10 3fiyA1 MET 255 HG3 -0.32 -0.03 -0.04 -0.04 2.56 2.13 3fiyA1 MET 255 HE3 -0.47 -0.01 -0.13 -0.04 2.10 1.45 3fiyA1 GLY 256 H -0.45 0.65 0.39 -0.55 8.43 8.47 3fiyA1 GLY 256 HA2 -0.45 0.15 0.88 -0.51 4.01 4.07 3fiyA1 GLY 256 HA3 -1.41 0.15 0.45 -0.51 4.01 2.69 3fiyA1 ILE 257 H -0.29 0.44 0.38 -0.55 8.25 8.23 3fiyA1 ILE 257 HA -0.08 -0.08 0.90 -0.75 4.18 4.17 3fiyA1 ILE 257 HB -0.32 0.09 -0.02 -0.04 1.89 1.60 3fiyA1 ILE 257 HG12 -0.22 0.04 -0.15 -0.04 1.49 1.12 3fiyA1 ILE 257 HG13 -0.10 -0.18 0.25 -0.04 1.21 1.14 3fiyA1 ILE 257 HG23 -0.28 0.03 0.01 -0.04 0.93 0.65 3fiyA1 ILE 257 HD13 -0.43 0.01 -0.01 -0.04 0.88 0.41 3fiyA1 THR 258 H -0.07 0.58 0.33 -0.55 8.28 8.57 3fiyA1 THR 258 HA -0.00 0.31 1.15 -0.75 4.39 5.09 3fiyA1 THR 258 HB -0.06 0.05 0.22 -0.04 4.32 4.48 3fiyA1 THR 258 HG23 -0.05 -0.05 -0.30 -0.04 1.22 0.77 3fiyA1 LEU 259 H -0.01 0.82 0.39 -0.55 8.37 9.02 3fiyA1 LEU 259 HA -0.32 -0.05 1.01 -0.75 4.35 4.24 3fiyA1 LEU 259 HB2 -0.28 0.10 0.09 -0.04 1.64 1.51 3fiyA1 LEU 259 HB3 -0.65 0.03 0.10 -0.04 1.64 1.08 3fiyA1 LEU 259 HG -0.14 0.04 -0.22 -0.04 1.64 1.28 3fiyA1 LEU 259 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.80 3fiyA1 LEU 259 HD23 -0.39 0.01 -0.10 -0.04 0.89 0.37 3fiyA1 ASN 260 H -0.39 0.02 0.25 -0.55 8.53 7.87 3fiyA1 ASN 260 HA -0.05 0.30 1.09 -0.75 4.76 5.36 3fiyA1 ASN 260 HB2 -0.04 0.09 0.05 -0.04 2.88 2.94 3fiyA1 ASN 260 HB3 -0.07 -0.08 0.01 -0.04 2.79 2.62 3fiyA1 ASN 260 HD21 -0.16 -0.04 -0.11 -0.04 7.03 6.69 3fiyA1 ASN 260 HD22 -0.13 0.08 -0.15 -0.04 7.74 7.50 3fiyA1 PHE 261 H 0.22 0.54 0.38 -0.55 8.34 8.92 3fiyA1 PHE 261 HA -0.02 0.20 0.81 -0.75 4.62 4.86 3fiyA1 PHE 261 HB2 0.11 -0.03 -0.05 -0.04 3.15 3.14 3fiyA1 PHE 261 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.04 3fiyA1 PHE 261 HD2 0.02 0.00 0.01 -0.04 7.28 7.27 3fiyA1 PHE 261 HE2 -0.01 0.10 0.05 -0.04 7.38 7.48 3fiyA1 PHE 261 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 3fiyA1 ASN 262 H 0.15 0.26 -0.01 -0.55 8.53 8.38 3fiyA1 ASN 262 HA 0.17 0.30 0.92 -0.75 4.76 5.39 3fiyA1 ASN 262 HB2 -0.01 -0.05 0.06 -0.04 2.88 2.83 3fiyA1 ASN 262 HB3 0.01 0.03 -0.13 -0.04 2.79 2.65 3fiyA1 ASN 262 HD21 -0.28 -0.13 -0.07 -0.04 7.03 6.51 3fiyA1 ASN 262 HD22 -0.12 0.50 0.10 -0.04 7.74 8.18 3fiyA1 THR 263 H 0.33 0.15 -0.00 -0.55 8.28 8.21 3fiyA1 THR 263 HA 0.00 0.04 0.40 -0.75 4.39 4.08 3fiyA1 THR 263 HB 0.09 -0.10 0.08 -0.04 4.32 4.35 3fiyA1 THR 263 HG23 -0.36 0.03 -0.09 -0.04 1.22 0.76 3fiyA1 ILE 264 H -0.10 0.11 0.22 -0.55 8.25 7.94 3fiyA1 ILE 264 HA -0.04 0.31 0.96 -0.75 4.18 4.66 3fiyA1 ILE 264 HB -0.01 -0.02 0.13 -0.04 1.89 1.94 3fiyA1 ILE 264 HG12 0.09 0.04 0.07 -0.04 1.49 1.65 3fiyA1 ILE 264 HG13 0.08 -0.08 -0.17 -0.04 1.21 1.01 3fiyA1 ILE 264 HG23 0.02 0.01 -0.13 -0.04 0.93 0.78 3fiyA1 ILE 264 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.68 3fiyA1 TYR 265 H 0.10 0.57 0.38 -0.55 8.29 8.79 3fiyA1 TYR 265 HA 0.02 0.20 0.90 -0.75 4.56 4.93 3fiyA1 TYR 265 HB2 0.04 -0.06 0.04 -0.04 3.06 3.04 3fiyA1 TYR 265 HB3 0.03 0.10 -0.00 -0.04 2.98 3.06 3fiyA1 TYR 265 HD2 0.04 0.03 -0.09 -0.04 7.15 7.09 3fiyA1 TYR 265 HE2 0.06 -0.03 -0.10 -0.04 6.85 6.73 3fiyA1 PRO 266 HA 0.06 0.23 0.72 -0.51 4.44 4.93 3fiyA1 PRO 266 HB2 0.04 -0.02 -0.01 -0.04 2.28 2.25 3fiyA1 PRO 266 HB3 0.04 0.07 -0.03 -0.04 2.02 2.05 3fiyA1 PRO 266 HG2 0.06 0.05 0.06 -0.04 2.03 2.16 3fiyA1 PRO 266 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 3fiyA1 PRO 266 HD2 0.15 0.10 0.23 -0.04 3.68 4.12 3fiyA1 PRO 266 HD3 0.05 0.14 0.12 -0.04 3.65 3.92 3fiyA1 VAL 267 H 0.04 0.49 0.34 -0.55 8.24 8.56 3fiyA1 VAL 267 HA 0.04 0.13 0.46 -0.75 4.13 4.02 3fiyA1 VAL 267 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 3fiyA1 VAL 267 HG13 0.04 0.03 -0.13 -0.04 0.97 0.87 3fiyA1 VAL 267 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 3fiyA1 SER 268 H 0.03 0.14 -0.19 -0.55 8.46 7.89 3fiyA1 SER 268 HA 0.02 0.23 0.59 -0.75 4.49 4.58 3fiyA1 SER 268 HB2 0.01 -0.01 0.17 -0.04 3.95 4.09 3fiyA1 SER 268 HB3 0.02 0.11 -0.19 -0.04 3.93 3.82 3fiyA1 ALA 269 H 0.01 0.17 0.12 -0.55 8.40 8.16 3fiyA1 ALA 269 HA 0.02 0.22 0.66 -0.75 4.34 4.48 3fiyA1 ALA 269 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3fiyA1 GLU 270 H 0.01 -0.03 -0.28 -0.55 8.60 7.76 3fiyA1 GLU 270 HA 0.01 0.20 0.48 -0.75 4.29 4.22 3fiyA1 GLU 270 HB2 0.01 -0.10 0.08 -0.04 2.09 2.04 3fiyA1 GLU 270 HB3 0.01 -0.00 0.06 -0.04 1.99 2.01 3fiyA1 GLU 270 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 3fiyA1 GLU 270 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 3fiyA1 PRO 271 HA 0.01 0.12 0.41 -0.51 4.44 4.47 3fiyA1 PRO 271 HB2 0.00 -0.01 0.10 -0.04 2.28 2.32 3fiyA1 PRO 271 HB3 0.00 0.08 0.09 -0.04 2.02 2.16 3fiyA1 PRO 271 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 3fiyA1 PRO 271 HG3 0.00 0.12 0.14 -0.04 2.03 2.24 3fiyA1 PRO 271 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 3fiyA1 PRO 271 HD3 0.00 0.21 0.28 -0.04 3.65 4.11 3fiyA1 ALA 272 H 0.00 0.13 -0.16 -0.55 8.40 7.83 3fiyA1 ALA 272 HA 0.00 0.13 0.44 -0.75 4.34 4.15 3fiyA1 ALA 272 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 3fiyA1 ASP 273 H 0.01 0.15 -0.19 -0.55 8.40 7.82 3fiyA1 ASP 273 HA 0.01 -0.04 0.50 -0.75 4.63 4.35 3fiyA1 ASP 273 HB2 0.02 0.16 0.08 -0.04 2.71 2.92 3fiyA1 ASP 273 HB3 0.02 0.02 0.14 -0.04 2.70 2.85 3fiyA1 VAL 274 H 0.01 0.48 -0.21 -0.55 8.24 7.97 3fiyA1 VAL 274 HA 0.02 0.06 0.43 -0.75 4.13 3.88 3fiyA1 VAL 274 HB 0.01 0.08 0.11 -0.04 2.12 2.28 3fiyA1 VAL 274 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.81 3fiyA1 VAL 274 HG23 0.01 0.04 -0.10 -0.04 0.95 0.86 3fiyA1 GLU 275 H 0.01 0.54 -0.12 -0.55 8.60 8.48 3fiyA1 GLU 275 HA 0.01 0.03 0.44 -0.75 4.29 4.02 3fiyA1 GLU 275 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 3fiyA1 GLU 275 HB3 0.00 0.08 0.19 -0.04 1.99 2.22 3fiyA1 GLU 275 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.28 3fiyA1 GLU 275 HG3 -0.00 0.02 -0.24 -0.04 2.34 2.08 3fiyA1 ALA 276 H 0.01 0.52 -0.12 -0.55 8.40 8.26 3fiyA1 ALA 276 HA -0.00 0.06 0.38 -0.75 4.34 4.02 3fiyA1 ALA 276 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 3fiyA1 ALA 277 H 0.01 0.55 -0.31 -0.55 8.40 8.11 3fiyA1 ALA 277 HA 0.02 -0.02 0.33 -0.75 4.34 3.91 3fiyA1 ALA 277 HB3 0.02 0.04 0.00 -0.04 1.41 1.43 3fiyA1 ARG 278 H 0.02 0.50 -0.17 -0.55 8.46 8.25 3fiyA1 ARG 278 HA 0.04 0.04 0.46 -0.75 4.34 4.13 3fiyA1 ARG 278 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 3fiyA1 ARG 278 HB3 0.02 0.11 0.17 -0.04 1.80 2.05 3fiyA1 ARG 278 HG2 0.03 -0.02 -0.25 -0.04 1.67 1.39 3fiyA1 ARG 278 HG3 0.05 -0.06 0.01 -0.04 1.67 1.63 3fiyA1 ARG 278 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 3fiyA1 ARG 278 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 3fiyA1 ARG 279 H 0.02 0.59 -0.13 -0.55 8.46 8.39 3fiyA1 ARG 279 HA 0.04 -0.03 0.45 -0.75 4.34 4.05 3fiyA1 ARG 279 HB2 0.00 0.15 0.15 -0.04 1.90 2.16 3fiyA1 ARG 279 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.69 3fiyA1 ARG 279 HG2 0.01 -0.09 0.02 -0.04 1.67 1.57 3fiyA1 ARG 279 HG3 0.01 0.10 0.04 -0.04 1.67 1.77 3fiyA1 ARG 279 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.15 3fiyA1 ARG 279 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3fiyA1 MET 280 H 0.03 0.60 -0.19 -0.55 8.47 8.36 3fiyA1 MET 280 HA 0.03 -0.01 0.38 -0.75 4.52 4.17 3fiyA1 MET 280 HB2 0.00 0.08 0.04 -0.04 2.15 2.23 3fiyA1 MET 280 HB3 0.03 0.10 0.07 -0.04 2.03 2.19 3fiyA1 MET 280 HG2 -0.01 -0.01 -0.12 -0.04 2.63 2.45 3fiyA1 MET 280 HG3 0.00 -0.00 -0.17 -0.04 2.56 2.35 3fiyA1 MET 280 HE3 -0.07 0.01 -0.08 -0.04 2.10 1.92 3fiyA1 HIS 281 H 0.13 0.56 -0.25 -0.55 8.41 8.31 3fiyA1 HIS 281 HA 0.01 -0.01 0.42 -0.75 4.63 4.30 3fiyA1 HIS 281 HB2 -0.02 0.04 0.14 -0.04 3.26 3.38 3fiyA1 HIS 281 HB3 -0.00 0.15 0.20 -0.04 3.20 3.51 3fiyA1 HIS 281 HD2 0.01 0.02 -0.13 -0.04 6.97 6.82 3fiyA1 HIS 281 HE1 -0.02 0.02 -0.07 -0.04 7.75 7.64 3fiyA1 SER 282 H 0.10 0.60 -0.12 -0.55 8.46 8.49 3fiyA1 SER 282 HA -0.05 0.03 0.34 -0.75 4.49 4.05 3fiyA1 SER 282 HB2 0.07 0.14 0.15 -0.04 3.95 4.27 3fiyA1 SER 282 HB3 0.06 -0.17 0.01 -0.04 3.93 3.78 3fiyA1 PHE 283 H 0.13 0.48 -0.26 -0.55 8.34 8.14 3fiyA1 PHE 283 HA -0.07 -0.00 0.48 -0.75 4.62 4.28 3fiyA1 PHE 283 HB2 -0.07 -0.00 0.01 -0.04 3.15 3.05 3fiyA1 PHE 283 HB3 -0.10 0.05 0.13 -0.04 3.06 3.10 3fiyA1 PHE 283 HD2 -0.15 -0.03 -0.19 -0.04 7.28 6.87 3fiyA1 PHE 283 HE2 -0.26 -0.01 -0.05 -0.04 7.38 7.03 3fiyA1 PHE 283 HZ 0.25 -0.02 -0.05 -0.04 7.32 7.46 3fiyA1 GLN 284 H 0.06 0.72 0.13 -0.55 8.47 8.84 3fiyA1 GLN 284 HA -0.25 -0.01 0.42 -0.75 4.36 3.77 3fiyA1 GLN 284 HB2 -0.04 -0.03 0.13 -0.04 2.15 2.17 3fiyA1 GLN 284 HB3 -0.04 0.09 0.12 -0.04 2.02 2.15 3fiyA1 GLN 284 HG2 -0.08 0.03 -0.04 -0.04 2.40 2.28 3fiyA1 GLN 284 HG3 -0.10 -0.06 -0.12 -0.04 2.39 2.07 3fiyA1 GLN 284 HE21 -0.31 -0.03 -0.06 -0.04 6.97 6.53 3fiyA1 GLN 284 HE22 -0.17 -0.01 -0.08 -0.04 7.69 7.39 3fiyA1 ASN 285 H -0.17 0.64 -0.06 -0.55 8.53 8.39 3fiyA1 ASN 285 HA 0.02 0.21 1.11 -0.75 4.76 5.35 3fiyA1 ASN 285 HB2 -0.48 0.15 0.07 -0.04 2.88 2.58 3fiyA1 ASN 285 HB3 0.20 -0.02 0.07 -0.04 2.79 3.00 3fiyA1 ASN 285 HD21 0.14 0.44 -0.02 -0.04 7.03 7.55 3fiyA1 ASN 285 HD22 0.35 -0.01 0.04 -0.04 7.74 8.08 3fiyA1 GLU 286 H -0.15 0.36 -0.12 -0.55 8.60 8.15 3fiyA1 GLU 286 HA 0.04 0.13 1.04 -0.75 4.29 4.74 3fiyA1 GLU 286 HB2 -0.02 0.14 0.16 -0.04 2.09 2.33 3fiyA1 GLU 286 HB3 0.12 -0.08 0.16 -0.04 1.99 2.16 3fiyA1 GLU 286 HG2 0.18 0.08 -0.18 -0.04 2.34 2.38 3fiyA1 GLU 286 HG3 -0.31 -0.02 -0.35 -0.04 2.34 1.63 3fiyA1 LEU 287 H -0.19 0.29 -0.06 -0.55 8.37 7.88 3fiyA1 LEU 287 HA -0.17 -0.03 0.43 -0.75 4.35 3.82 3fiyA1 LEU 287 HB2 -0.57 0.20 0.22 -0.04 1.64 1.46 3fiyA1 LEU 287 HB3 -0.37 -0.05 0.13 -0.04 1.64 1.31 3fiyA1 LEU 287 HG -0.99 -0.07 -0.08 -0.04 1.64 0.46 3fiyA1 LEU 287 HD13 -0.52 -0.01 -0.15 -0.04 0.93 0.21 3fiyA1 LEU 287 HD23 -0.54 -0.01 -0.01 -0.04 0.89 0.30 3fiyA1 PHE 288 H -0.01 0.06 -0.23 -0.55 8.34 7.62 3fiyA1 PHE 288 HA -0.11 0.20 0.74 -0.75 4.62 4.69 3fiyA1 PHE 288 HB2 -0.22 -0.01 0.04 -0.04 3.15 2.92 3fiyA1 PHE 288 HB3 -0.21 0.06 -0.03 -0.04 3.06 2.84 3fiyA1 PHE 288 HD2 -0.22 0.07 -0.02 -0.04 7.28 7.07 3fiyA1 PHE 288 HE2 -0.23 0.04 -0.04 -0.04 7.38 7.10 3fiyA1 PHE 288 HZ -0.23 0.04 -0.18 -0.04 7.32 6.91 3fiyA1 LEU 289 H -0.01 0.04 -0.12 -0.55 8.37 7.73 3fiyA1 LEU 289 HA -0.19 0.08 0.38 -0.75 4.35 3.87 3fiyA1 LEU 289 HB2 -0.07 -0.03 0.20 -0.04 1.64 1.70 3fiyA1 LEU 289 HB3 -0.84 0.07 -0.03 -0.04 1.64 0.80 3fiyA1 LEU 289 HG 0.16 -0.08 0.06 -0.04 1.64 1.74 3fiyA1 LEU 289 HD13 0.06 0.04 0.02 -0.04 0.93 1.01 3fiyA1 LEU 289 HD23 -0.18 0.02 0.01 -0.04 0.89 0.69 3fiyA1 GLU 290 H -0.06 0.48 -0.13 -0.55 8.60 8.34 3fiyA1 GLU 290 HA 0.08 0.03 0.39 -0.75 4.29 4.03 3fiyA1 GLU 290 HB2 0.09 -0.04 0.14 -0.04 2.09 2.24 3fiyA1 GLU 290 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 3fiyA1 GLU 290 HG2 0.05 -0.20 -0.18 -0.04 2.34 1.97 3fiyA1 GLU 290 HG3 0.02 0.21 -0.21 -0.04 2.34 2.32 3fiyA1 PRO 291 HA -0.20 -0.16 0.47 -0.51 4.44 4.04 3fiyA1 PRO 291 HB2 -0.37 0.03 -0.14 -0.04 2.28 1.76 3fiyA1 PRO 291 HB3 -0.85 -0.09 -0.21 -0.04 2.02 0.83 3fiyA1 PRO 291 HG2 -0.16 0.18 0.12 -0.04 2.03 2.12 3fiyA1 PRO 291 HG3 -0.29 -0.01 0.10 -0.04 2.03 1.78 3fiyA1 PRO 291 HD2 -0.12 -0.07 -0.34 -0.04 3.68 3.11 3fiyA1 PRO 291 HD3 -0.16 -0.02 0.15 -0.04 3.65 3.58 3fiyA1 LEU 292 H -0.13 0.44 -0.23 -0.55 8.37 7.90 3fiyA1 LEU 292 HA -0.07 0.18 0.32 -0.75 4.35 4.02 3fiyA1 LEU 292 HB2 -0.15 -0.01 0.15 -0.04 1.64 1.59 3fiyA1 LEU 292 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 3fiyA1 LEU 292 HG -0.10 -0.01 0.03 -0.04 1.64 1.53 3fiyA1 LEU 292 HD13 -0.18 -0.07 -0.15 -0.04 0.93 0.49 3fiyA1 LEU 292 HD23 -0.26 0.04 0.04 -0.04 0.89 0.67 3fiyA1 ILE 293 H -0.14 0.46 -0.07 -0.55 8.25 7.94 3fiyA1 ILE 293 HA -0.03 0.23 0.84 -0.75 4.18 4.47 3fiyA1 ILE 293 HB -0.05 -0.04 0.11 -0.04 1.89 1.87 3fiyA1 ILE 293 HG12 -0.31 0.02 0.07 -0.04 1.49 1.23 3fiyA1 ILE 293 HG13 -0.32 -0.05 0.02 -0.04 1.21 0.82 3fiyA1 ILE 293 HG23 0.13 0.01 0.01 -0.04 0.93 1.04 3fiyA1 ILE 293 HD13 -0.06 0.02 -0.12 -0.04 0.88 0.69 3fiyA1 ARG 294 H -0.01 0.60 0.18 -0.55 8.46 8.68 3fiyA1 ARG 294 HA 0.03 0.22 0.90 -0.75 4.34 4.74 3fiyA1 ARG 294 HB2 0.05 0.04 0.08 -0.04 1.90 2.03 3fiyA1 ARG 294 HB3 0.04 -0.08 0.10 -0.04 1.80 1.81 3fiyA1 ARG 294 HG2 0.26 -0.01 0.01 -0.04 1.67 1.89 3fiyA1 ARG 294 HG3 0.13 -0.09 -0.00 -0.04 1.67 1.66 3fiyA1 ARG 294 HD2 0.06 -0.06 -0.01 -0.04 3.22 3.18 3fiyA1 ARG 294 HD3 0.10 0.17 -0.33 -0.04 3.22 3.12 3fiyA1 GLY 295 H -0.05 0.37 -0.14 -0.55 8.43 8.07 3fiyA1 GLY 295 HA2 -0.07 0.18 0.33 -0.51 4.01 3.94 3fiyA1 GLY 295 HA3 -0.02 0.03 0.35 -0.51 4.01 3.85 3fiyA1 GLN 296 H -0.10 0.28 -0.24 -0.55 8.47 7.86 3fiyA1 GLN 296 HA -0.07 0.07 0.58 -0.75 4.36 4.18 3fiyA1 GLN 296 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.08 3fiyA1 GLN 296 HB3 -0.00 0.14 -0.28 -0.04 2.02 1.84 3fiyA1 GLN 296 HG2 0.00 0.05 -0.26 -0.04 2.40 2.15 3fiyA1 GLN 296 HG3 0.01 -0.09 -0.54 -0.04 2.39 1.74 3fiyA1 GLN 296 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 3fiyA1 GLN 296 HE22 0.04 -0.04 -0.12 -0.04 7.69 7.52 3fiyA1 TYR 297 H 0.09 0.14 0.07 -0.55 8.29 8.05 3fiyA1 TYR 297 HA -0.02 0.15 0.68 -0.75 4.56 4.61 3fiyA1 TYR 297 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 3fiyA1 TYR 297 HB3 -0.00 -0.02 -0.01 -0.04 2.98 2.91 3fiyA1 TYR 297 HD2 -0.05 0.03 0.00 -0.04 7.15 7.09 3fiyA1 TYR 297 HE2 -0.05 0.01 -0.09 -0.04 6.85 6.68 3fiyA1 ASN 298 H 0.11 0.15 0.12 -0.55 8.53 8.36 3fiyA1 ASN 298 HA 0.07 0.22 0.51 -0.75 4.76 4.80 3fiyA1 ASN 298 HB2 0.06 -0.09 0.13 -0.04 2.88 2.93 3fiyA1 ASN 298 HB3 0.06 0.16 0.07 -0.04 2.79 3.04 3fiyA1 ASN 298 HD21 0.01 0.23 -0.20 -0.04 7.03 7.03 3fiyA1 ASN 298 HD22 0.05 0.07 -0.02 -0.04 7.74 7.79 3fiyA1 GLN 299 H 0.05 0.21 0.13 -0.55 8.47 8.31 3fiyA1 GLN 299 HA 0.04 0.13 0.38 -0.75 4.36 4.16 3fiyA1 GLN 299 HB2 0.03 -0.01 0.10 -0.04 2.15 2.22 3fiyA1 GLN 299 HB3 0.02 0.04 -0.00 -0.04 2.02 2.03 3fiyA1 GLN 299 HG2 0.03 0.01 0.07 -0.04 2.40 2.47 3fiyA1 GLN 299 HG3 0.02 0.04 0.02 -0.04 2.39 2.43 3fiyA1 GLN 299 HE21 0.03 0.04 -0.04 -0.04 6.97 6.95 3fiyA1 GLN 299 HE22 0.03 0.03 -0.03 -0.04 7.69 7.69 3fiyA1 ALA 300 H 0.05 0.11 -0.18 -0.55 8.40 7.84 3fiyA1 ALA 300 HA 0.01 0.12 0.37 -0.75 4.34 4.08 3fiyA1 ALA 300 HB3 0.09 0.03 -0.02 -0.04 1.41 1.47 3fiyA1 THR 301 H 0.11 0.13 -0.42 -0.55 8.28 7.54 3fiyA1 THR 301 HA 0.26 0.07 0.43 -0.75 4.39 4.40 3fiyA1 THR 301 HB 0.12 0.14 0.06 -0.04 4.32 4.60 3fiyA1 THR 301 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 3fiyA1 LEU 302 H 0.06 0.42 -0.14 -0.55 8.37 8.16 3fiyA1 LEU 302 HA 0.01 0.09 0.34 -0.75 4.35 4.03 3fiyA1 LEU 302 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 3fiyA1 LEU 302 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 3fiyA1 LEU 302 HG 0.09 0.03 -0.13 -0.04 1.64 1.59 3fiyA1 LEU 302 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 3fiyA1 LEU 302 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3fiyA1 MET 303 H -0.01 0.42 -0.36 -0.55 8.47 7.97 3fiyA1 MET 303 HA -0.03 0.06 0.47 -0.75 4.52 4.26 3fiyA1 MET 303 HB2 -0.04 0.06 0.11 -0.04 2.15 2.24 3fiyA1 MET 303 HB3 -0.06 -0.03 -0.03 -0.04 2.03 1.87 3fiyA1 MET 303 HG2 -0.02 -0.03 0.00 -0.04 2.63 2.54 3fiyA1 MET 303 HG3 -0.01 -0.02 -0.03 -0.04 2.56 2.47 3fiyA1 MET 303 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.00 3fiyA1 ALA 304 H -0.11 0.29 -0.28 -0.55 8.40 7.75 3fiyA1 ALA 304 HA -0.26 0.03 0.46 -0.75 4.34 3.81 3fiyA1 ALA 304 HB3 -0.51 -0.00 0.11 -0.04 1.41 0.97 3fiyA1 TYR 305 H -0.06 0.48 -0.30 -0.55 8.29 7.86 3fiyA1 TYR 305 HA -0.01 0.18 0.85 -0.75 4.56 4.83 3fiyA1 TYR 305 HB2 -0.07 0.07 0.20 -0.04 3.06 3.22 3fiyA1 TYR 305 HB3 -0.04 -0.13 0.12 -0.04 2.98 2.88 3fiyA1 TYR 305 HD2 -0.00 0.11 0.01 -0.04 7.15 7.23 3fiyA1 TYR 305 HE2 0.19 0.16 0.00 -0.04 6.85 7.17 3fiyA1 PRO 306 HA 0.01 0.25 0.52 -0.51 4.44 4.71 3fiyA1 PRO 306 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.23 3fiyA1 PRO 306 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 3fiyA1 PRO 306 HG2 0.02 -0.08 0.05 -0.04 2.03 1.98 3fiyA1 PRO 306 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 3fiyA1 PRO 306 HD2 0.03 0.14 0.01 -0.04 3.68 3.81 3fiyA1 PRO 306 HD3 -0.02 0.39 -0.19 -0.04 3.65 3.79 3fiyA1 ASN 307 H 0.07 0.09 -0.32 -0.55 8.53 7.82 3fiyA1 ASN 307 HA -0.02 0.20 0.75 -0.75 4.76 4.94 3fiyA1 ASN 307 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.95 3fiyA1 ASN 307 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 3fiyA1 ASN 307 HD21 0.15 0.06 0.00 -0.04 7.03 7.21 3fiyA1 ASN 307 HD22 0.13 -0.01 0.00 -0.04 7.74 7.82 3fiyA1 LEU 308 H 0.04 0.52 -0.31 -0.55 8.37 8.07 3fiyA1 LEU 308 HA 0.10 -0.05 0.26 -0.75 4.35 3.91 3fiyA1 LEU 308 HB2 -0.06 0.02 0.12 -0.04 1.64 1.68 3fiyA1 LEU 308 HB3 -0.10 0.11 0.08 -0.04 1.64 1.69 3fiyA1 LEU 308 HG -0.44 0.00 -0.19 -0.04 1.64 0.97 3fiyA1 LEU 308 HD13 -0.35 -0.05 -0.08 -0.04 0.93 0.41 3fiyA1 LEU 308 HD23 -0.76 -0.02 -0.08 -0.04 0.89 -0.00 3fiyA1 PRO 309 HA -0.07 0.04 0.38 -0.51 4.44 4.29 3fiyA1 PRO 309 HB2 -0.05 0.04 0.01 -0.04 2.28 2.24 3fiyA1 PRO 309 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 3fiyA1 PRO 309 HG2 -0.02 0.08 0.05 -0.04 2.03 2.10 3fiyA1 PRO 309 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 3fiyA1 PRO 309 HD2 -0.03 0.28 -0.10 -0.04 3.68 3.79 3fiyA1 PRO 309 HD3 -0.04 0.09 0.04 -0.04 3.65 3.69 3fiyA1 GLU 310 H -0.18 0.37 -0.39 -0.55 8.60 7.86 3fiyA1 GLU 310 HA -0.22 0.05 0.40 -0.75 4.29 3.77 3fiyA1 GLU 310 HB2 -0.86 0.10 0.03 -0.04 2.09 1.32 3fiyA1 GLU 310 HB3 -0.47 -0.06 0.10 -0.04 1.99 1.52 3fiyA1 GLU 310 HG2 -0.17 -0.03 0.03 -0.04 2.34 2.13 3fiyA1 GLU 310 HG3 -0.17 0.06 0.09 -0.04 2.34 2.27 3fiyA1 PHE 311 H -0.13 0.50 -0.31 -0.55 8.34 7.85 3fiyA1 PHE 311 HA 0.00 0.14 0.83 -0.75 4.62 4.84 3fiyA1 PHE 311 HB2 -0.26 0.08 0.05 -0.04 3.15 2.97 3fiyA1 PHE 311 HB3 0.02 -0.06 0.14 -0.04 3.06 3.11 3fiyA1 PHE 311 HD2 -0.05 0.04 0.00 -0.04 7.28 7.23 3fiyA1 PHE 311 HE2 -0.05 -0.03 -0.07 -0.04 7.38 7.19 3fiyA1 PHE 311 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.18 3fiyA1 ILE 312 H -0.11 0.40 -0.22 -0.55 8.25 7.77 3fiyA1 ILE 312 HA -0.02 0.04 0.77 -0.75 4.18 4.21 3fiyA1 ILE 312 HB -0.03 0.10 0.18 -0.04 1.89 2.10 3fiyA1 ILE 312 HG12 -0.50 -0.02 -0.10 -0.04 1.49 0.83 3fiyA1 ILE 312 HG13 -0.28 0.08 -0.06 -0.04 1.21 0.90 3fiyA1 ILE 312 HG23 0.10 0.00 -0.11 -0.04 0.93 0.89 3fiyA1 ILE 312 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.82 3fiyA1 ALA 313 H 0.19 0.11 0.20 -0.55 8.40 8.34 3fiyA1 ALA 313 HA 0.05 0.20 0.56 -0.75 4.34 4.40 3fiyA1 ALA 313 HB3 0.09 -0.01 0.10 -0.04 1.41 1.56 3fiyA1 PRO 314 HA 0.03 0.12 0.40 -0.51 4.44 4.48 3fiyA1 PRO 314 HB2 0.03 -0.02 0.08 -0.04 2.28 2.33 3fiyA1 PRO 314 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 3fiyA1 PRO 314 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 3fiyA1 PRO 314 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 3fiyA1 PRO 314 HD2 0.04 0.07 0.20 -0.04 3.68 3.95 3fiyA1 PRO 314 HD3 0.03 0.20 0.25 -0.04 3.65 4.08 3fiyA1 GLU 315 H 0.05 0.07 -0.20 -0.55 8.60 7.98 3fiyA1 GLU 315 HA 0.03 0.25 0.85 -0.75 4.29 4.67 3fiyA1 GLU 315 HB2 0.04 -0.02 0.03 -0.04 2.09 2.09 3fiyA1 GLU 315 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 3fiyA1 GLU 315 HG2 0.02 0.06 -0.01 -0.04 2.34 2.37 3fiyA1 GLU 315 HG3 0.03 -0.04 -0.07 -0.04 2.34 2.21 3fiyA1 ASP 316 H 0.09 0.35 -0.23 -0.55 8.40 8.06 3fiyA1 ASP 316 HA 0.08 0.04 0.35 -0.75 4.63 4.34 3fiyA1 ASP 316 HB2 0.21 0.17 0.16 -0.04 2.71 3.20 3fiyA1 ASP 316 HB3 0.28 0.04 -0.01 -0.04 2.70 2.97 3fiyA1 MET 317 H 0.09 0.21 -0.11 -0.55 8.47 8.11 3fiyA1 MET 317 HA 0.02 0.04 0.33 -0.75 4.52 4.17 3fiyA1 MET 317 HB2 0.03 0.00 0.04 -0.04 2.15 2.18 3fiyA1 MET 317 HB3 -0.01 0.25 0.05 -0.04 2.03 2.28 3fiyA1 MET 317 HG2 0.08 -0.03 0.01 -0.04 2.63 2.65 3fiyA1 MET 317 HG3 0.03 0.09 -0.00 -0.04 2.56 2.64 3fiyA1 MET 317 HE3 -0.36 -0.00 -0.26 -0.04 2.10 1.44 3fiyA1 GLN 318 H 0.03 0.10 -0.35 -0.55 8.47 7.70 3fiyA1 GLN 318 HA 0.01 0.14 0.42 -0.75 4.36 4.17 3fiyA1 GLN 318 HB2 0.02 -0.02 0.07 -0.04 2.15 2.17 3fiyA1 GLN 318 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 3fiyA1 GLN 318 HG2 0.01 0.02 -0.22 -0.04 2.40 2.18 3fiyA1 GLN 318 HG3 0.01 0.05 0.00 -0.04 2.39 2.41 3fiyA1 GLN 318 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3fiyA1 GLN 318 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 3fiyA1 THR 319 H 0.03 0.40 -0.07 -0.55 8.28 8.09 3fiyA1 THR 319 HA 0.01 0.05 0.40 -0.75 4.39 4.09 3fiyA1 THR 319 HB 0.03 0.06 0.15 -0.04 4.32 4.52 3fiyA1 THR 319 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 3fiyA1 ILE 320 H 0.02 0.56 -0.11 -0.55 8.25 8.17 3fiyA1 ILE 320 HA 0.05 -0.04 0.39 -0.75 4.18 3.83 3fiyA1 ILE 320 HB -0.02 0.06 0.02 -0.04 1.89 1.91 3fiyA1 ILE 320 HG12 -0.03 -0.02 -0.41 -0.04 1.49 0.99 3fiyA1 ILE 320 HG13 -0.01 0.08 -0.01 -0.04 1.21 1.22 3fiyA1 ILE 320 HG23 -0.04 0.00 -0.27 -0.04 0.93 0.58 3fiyA1 ILE 320 HD13 -0.10 -0.04 -0.17 -0.04 0.88 0.53 3fiyA1 SER 321 H 0.00 0.28 -0.38 -0.55 8.46 7.81 3fiyA1 SER 321 HA -0.00 0.30 0.90 -0.75 4.49 4.93 3fiyA1 SER 321 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 3fiyA1 SER 321 HB3 -0.03 0.02 0.05 -0.04 3.93 3.93 3fiyA1 ALA 322 H 0.01 0.20 -0.34 -0.55 8.40 7.73 3fiyA1 ALA 322 HA 0.01 -0.02 0.44 -0.75 4.34 4.02 3fiyA1 ALA 322 HB3 0.00 -0.03 0.08 -0.04 1.41 1.42 3fiyA1 PRO 323 HA 0.02 0.06 0.49 -0.51 4.44 4.49 3fiyA1 PRO 323 HB2 0.03 0.05 0.01 -0.04 2.28 2.32 3fiyA1 PRO 323 HB3 0.02 0.01 0.16 -0.04 2.02 2.17 3fiyA1 PRO 323 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 3fiyA1 PRO 323 HG3 0.02 -0.02 0.10 -0.04 2.03 2.09 3fiyA1 PRO 323 HD2 0.01 -0.01 0.23 -0.04 3.68 3.88 3fiyA1 PRO 323 HD3 0.02 0.13 0.24 -0.04 3.65 4.00 3fiyA1 ILE 324 H 0.01 0.12 0.21 -0.55 8.25 8.04 3fiyA1 ILE 324 HA -0.04 0.14 0.83 -0.75 4.18 4.37 3fiyA1 ILE 324 HB -0.14 -0.07 0.28 -0.04 1.89 1.92 3fiyA1 ILE 324 HG12 -0.02 0.06 0.08 -0.04 1.49 1.57 3fiyA1 ILE 324 HG13 -0.03 -0.01 -0.24 -0.04 1.21 0.89 3fiyA1 ILE 324 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 3fiyA1 ILE 324 HD13 -0.09 0.02 -0.06 -0.04 0.88 0.71 3fiyA1 ASP 325 H -0.11 0.60 0.41 -0.55 8.40 8.75 3fiyA1 ASP 325 HA 0.09 0.14 0.68 -0.75 4.63 4.79 3fiyA1 ASP 325 HB2 0.13 -0.05 0.12 -0.04 2.71 2.87 3fiyA1 ASP 325 HB3 0.24 0.01 0.07 -0.04 2.70 2.98 3fiyA1 PHE 326 H -0.30 0.19 0.11 -0.55 8.34 7.78 3fiyA1 PHE 326 HA 0.09 0.28 0.54 -0.75 4.62 4.78 3fiyA1 PHE 326 HB2 0.30 0.01 -0.15 -0.04 3.15 3.27 3fiyA1 PHE 326 HB3 0.23 0.13 -0.27 -0.04 3.06 3.11 3fiyA1 PHE 326 HD2 0.11 0.04 -0.54 -0.04 7.28 6.85 3fiyA1 PHE 326 HE2 -0.09 -0.02 -0.37 -0.04 7.38 6.87 3fiyA1 PHE 326 HZ -0.16 0.03 -0.37 -0.04 7.32 6.78 3fiyA1 LEU 327 H 0.30 0.78 0.32 -0.55 8.37 9.22 3fiyA1 LEU 327 HA 0.01 0.09 1.02 -0.75 4.35 4.71 3fiyA1 LEU 327 HB2 0.06 0.08 -0.01 -0.04 1.64 1.74 3fiyA1 LEU 327 HB3 0.12 -0.03 0.08 -0.04 1.64 1.77 3fiyA1 LEU 327 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 3fiyA1 LEU 327 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 3fiyA1 LEU 327 HD23 0.07 0.01 0.08 -0.04 0.89 1.00 3fiyA1 GLY 328 H 0.09 0.72 0.42 -0.55 8.43 9.12 3fiyA1 GLY 328 HA2 0.27 0.26 0.96 -0.51 4.01 4.99 3fiyA1 GLY 328 HA3 0.16 -0.09 0.32 -0.51 4.01 3.90 3fiyA1 VAL 329 H 0.18 0.71 0.46 -0.55 8.24 9.05 3fiyA1 VAL 329 HA 0.32 0.28 1.12 -0.75 4.13 5.09 3fiyA1 VAL 329 HB 0.15 -0.01 0.09 -0.04 2.12 2.31 3fiyA1 VAL 329 HG13 0.19 -0.01 -0.23 -0.04 0.97 0.87 3fiyA1 VAL 329 HG23 0.11 0.03 -0.19 -0.04 0.95 0.85 3fiyA1 ASN 330 H 0.20 0.67 0.40 -0.55 8.53 9.25 3fiyA1 ASN 330 HA 0.05 0.23 0.96 -0.75 4.76 5.25 3fiyA1 ASN 330 HB2 0.02 -0.05 0.02 -0.04 2.88 2.83 3fiyA1 ASN 330 HB3 0.07 -0.02 -0.08 -0.04 2.79 2.71 3fiyA1 ASN 330 HD21 -0.09 0.02 -0.24 -0.04 7.03 6.68 3fiyA1 ASN 330 HD22 -0.06 -0.06 -0.20 -0.04 7.74 7.38 3fiyA1 TYR 331 H -0.04 0.71 0.30 -0.55 8.29 8.71 3fiyA1 TYR 331 HA 0.09 0.15 0.86 -0.75 4.56 4.90 3fiyA1 TYR 331 HB2 0.13 0.05 -0.13 -0.04 3.06 3.07 3fiyA1 TYR 331 HB3 0.11 0.03 0.01 -0.04 2.98 3.10 3fiyA1 TYR 331 HD2 0.20 0.08 -0.13 -0.04 7.15 7.25 3fiyA1 TYR 331 HE2 0.27 -0.06 -0.26 -0.04 6.85 6.76 3fiyA1 TYR 332 H -0.55 0.09 0.24 -0.55 8.29 7.51 3fiyA1 TYR 332 HA -0.00 0.16 0.94 -0.75 4.56 4.91 3fiyA1 TYR 332 HB2 -0.38 -0.01 0.05 -0.04 3.06 2.67 3fiyA1 TYR 332 HB3 0.21 0.01 0.00 -0.04 2.98 3.16 3fiyA1 TYR 332 HD2 0.07 0.14 -0.08 -0.04 7.15 7.24 3fiyA1 TYR 332 HE2 0.07 -0.01 -0.22 -0.04 6.85 6.64 3fiyA1 ASN 333 H -0.52 0.12 0.29 -0.55 8.53 7.87 3fiyA1 ASN 333 HA -0.00 0.16 0.70 -0.75 4.76 4.86 3fiyA1 ASN 333 HB2 0.08 0.08 0.16 -0.04 2.88 3.16 3fiyA1 ASN 333 HB3 0.15 0.09 -0.23 -0.04 2.79 2.76 3fiyA1 ASN 333 HD21 -0.36 -0.07 -0.09 -0.04 7.03 6.47 3fiyA1 ASN 333 HD22 -0.06 0.31 -0.05 -0.04 7.74 7.90 3fiyA1 PRO 334 HA 0.23 0.04 0.64 -0.51 4.44 4.84 3fiyA1 PRO 334 HB2 0.41 0.13 0.02 -0.04 2.28 2.80 3fiyA1 PRO 334 HB3 0.46 -0.09 0.06 -0.04 2.02 2.41 3fiyA1 PRO 334 HG2 0.20 0.03 -0.14 -0.04 2.03 2.08 3fiyA1 PRO 334 HG3 0.25 0.00 -0.04 -0.04 2.03 2.20 3fiyA1 PRO 334 HD2 0.19 0.21 0.19 -0.04 3.68 4.23 3fiyA1 PRO 334 HD3 0.34 0.08 0.13 -0.04 3.65 4.16 3fiyA1 MET 335 H 0.11 0.79 0.22 -0.55 8.47 9.04 3fiyA1 MET 335 HA 0.05 0.12 0.78 -0.75 4.52 4.72 3fiyA1 MET 335 HB2 0.02 0.04 -0.08 -0.04 2.15 2.09 3fiyA1 MET 335 HB3 0.01 -0.02 -0.14 -0.04 2.03 1.84 3fiyA1 MET 335 HG2 -0.03 0.01 -0.02 -0.04 2.63 2.55 3fiyA1 MET 335 HG3 -0.05 0.05 -0.25 -0.04 2.56 2.27 3fiyA1 MET 335 HE3 -0.06 -0.00 -0.11 -0.04 2.10 1.89 3fiyA1 ARG 336 H 0.07 0.25 0.15 -0.55 8.46 8.38 3fiyA1 ARG 336 HA 0.12 0.35 1.04 -0.75 4.34 5.10 3fiyA1 ARG 336 HB2 0.07 0.11 0.16 -0.04 1.90 2.20 3fiyA1 ARG 336 HB3 0.08 0.02 0.01 -0.04 1.80 1.87 3fiyA1 ARG 336 HG2 0.18 0.05 -0.16 -0.04 1.67 1.71 3fiyA1 ARG 336 HG3 0.13 -0.08 -0.21 -0.04 1.67 1.47 3fiyA1 ARG 336 HD2 0.06 0.01 -0.07 -0.04 3.22 3.19 3fiyA1 ARG 336 HD3 0.05 0.03 -0.07 -0.04 3.22 3.19 3fiyA1 VAL 337 H 0.07 0.52 0.32 -0.55 8.24 8.59 3fiyA1 VAL 337 HA 0.03 0.31 1.25 -0.75 4.13 4.97 3fiyA1 VAL 337 HB 0.01 0.02 -0.07 -0.04 2.12 2.05 3fiyA1 VAL 337 HG13 0.02 0.00 -0.32 -0.04 0.97 0.63 3fiyA1 VAL 337 HG23 0.03 0.00 -0.21 -0.04 0.95 0.73 3fiyA1 LYS 338 H 0.02 0.67 0.39 -0.55 8.42 8.94 3fiyA1 LYS 338 HA 0.02 -0.01 0.87 -0.75 4.32 4.45 3fiyA1 LYS 338 HB2 0.02 -0.06 0.14 -0.04 1.87 1.93 3fiyA1 LYS 338 HB3 0.02 -0.02 -0.11 -0.04 1.79 1.64 3fiyA1 LYS 338 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 3fiyA1 LYS 338 HG3 0.01 0.26 -0.23 -0.04 1.46 1.47 3fiyA1 LYS 338 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.58 3fiyA1 LYS 338 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 3fiyA1 LYS 338 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3fiyA1 LYS 338 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.89 3fiyA1 SER 339 H 0.01 -0.03 0.10 -0.55 8.46 8.00 3fiyA1 SER 339 HA 0.00 0.32 0.62 -0.75 4.49 4.68 3fiyA1 SER 339 HB2 0.00 0.08 -0.26 -0.04 3.95 3.73 3fiyA1 SER 339 HB3 0.00 -0.12 -0.08 -0.04 3.93 3.70 3fiyA1 SER 340 H -0.00 0.52 0.10 -0.55 8.46 8.53 3fiyA1 SER 340 HA 0.00 0.13 0.62 -0.75 4.49 4.49 3fiyA1 SER 340 HB2 0.00 0.06 -0.27 -0.04 3.95 3.71 3fiyA1 SER 340 HB3 -0.00 -0.04 -0.37 -0.04 3.93 3.48 3fiyA1 PRO 341 HA -0.00 0.12 0.56 -0.51 4.44 4.61 3fiyA1 PRO 341 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 3fiyA1 PRO 341 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 3fiyA1 PRO 341 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3fiyA1 PRO 341 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 3fiyA1 PRO 341 HD2 0.00 0.11 0.19 -0.04 3.68 3.95 3fiyA1 PRO 341 HD3 0.00 0.11 0.07 -0.04 3.65 3.79 3fiyA1 GLN 342 H -0.00 0.04 -0.17 -0.55 8.47 7.79 3fiyA1 GLN 342 HA -0.01 0.16 0.62 -0.75 4.36 4.38 3fiyA1 GLN 342 HB2 -0.00 0.16 -0.04 -0.04 2.15 2.23 3fiyA1 GLN 342 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 3fiyA1 GLN 342 HG2 0.00 -0.08 0.05 -0.04 2.40 2.33 3fiyA1 GLN 342 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 3fiyA1 GLN 342 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3fiyA1 GLN 342 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 3fiyA1 PRO 343 HA -0.02 -0.01 0.46 -0.51 4.44 4.35 3fiyA1 PRO 343 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 3fiyA1 PRO 343 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 3fiyA1 PRO 343 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 3fiyA1 PRO 343 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 3fiyA1 PRO 343 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 3fiyA1 PRO 343 HD3 -0.01 0.18 0.21 -0.04 3.65 3.99 3fiyA1 PRO 344 HA -0.04 0.06 0.32 -0.51 4.44 4.27 3fiyA1 PRO 344 HB2 -0.09 0.02 0.15 -0.04 2.28 2.32 3fiyA1 PRO 344 HB3 -0.08 0.05 0.11 -0.04 2.02 2.05 3fiyA1 PRO 344 HG2 -0.05 -0.04 0.00 -0.04 2.03 1.90 3fiyA1 PRO 344 HG3 -0.06 0.03 0.07 -0.04 2.03 2.02 3fiyA1 PRO 344 HD2 -0.01 0.19 0.39 -0.04 3.68 4.21 3fiyA1 PRO 344 HD3 -0.01 0.08 0.13 -0.04 3.65 3.81 3fiyA1 GLY 345 H -0.02 0.61 0.24 -0.55 8.43 8.72 3fiyA1 GLY 345 HA2 -0.01 0.40 0.28 -0.51 4.01 4.16 3fiyA1 GLY 345 HA3 -0.02 0.03 0.51 -0.51 4.01 4.02 3fiyA1 ILE 346 H -0.02 0.17 -0.25 -0.55 8.25 7.59 3fiyA1 ILE 346 HA -0.01 0.20 0.93 -0.75 4.18 4.55 3fiyA1 ILE 346 HB -0.04 -0.02 -0.07 -0.04 1.89 1.72 3fiyA1 ILE 346 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.32 3fiyA1 ILE 346 HG13 -0.03 0.08 -0.58 -0.04 1.21 0.64 3fiyA1 ILE 346 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.61 3fiyA1 ILE 346 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.66 3fiyA1 GLU 347 H 0.00 0.59 0.22 -0.55 8.60 8.87 3fiyA1 GLU 347 HA 0.00 0.17 0.89 -0.75 4.29 4.60 3fiyA1 GLU 347 HB2 0.01 0.02 -0.12 -0.04 2.09 1.96 3fiyA1 GLU 347 HB3 0.01 0.05 -0.07 -0.04 1.99 1.94 3fiyA1 GLU 347 HG2 0.02 -0.08 -0.56 -0.04 2.34 1.68 3fiyA1 GLU 347 HG3 0.02 0.08 -0.14 -0.04 2.34 2.25 3fiyA1 VAL 348 H 0.01 0.18 0.10 -0.55 8.24 7.98 3fiyA1 VAL 348 HA 0.01 0.20 0.81 -0.75 4.13 4.40 3fiyA1 VAL 348 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 3fiyA1 VAL 348 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 3fiyA1 VAL 348 HG23 -0.03 -0.00 -0.09 -0.04 0.95 0.78 3fiyA1 VAL 349 H 0.03 0.73 0.33 -0.55 8.24 8.78 3fiyA1 VAL 349 HA 0.03 0.07 0.75 -0.75 4.13 4.23 3fiyA1 VAL 349 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 3fiyA1 VAL 349 HG13 0.03 0.03 -0.12 -0.04 0.97 0.87 3fiyA1 VAL 349 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 3fiyA1 GLN 350 H 0.04 0.12 0.15 -0.55 8.47 8.23 3fiyA1 GLN 350 HA 0.06 0.07 0.50 -0.75 4.36 4.23 3fiyA1 GLN 350 HB2 0.05 -0.04 0.06 -0.04 2.15 2.18 3fiyA1 GLN 350 HB3 0.06 0.08 0.01 -0.04 2.02 2.13 3fiyA1 GLN 350 HG2 0.04 0.03 0.04 -0.04 2.40 2.47 3fiyA1 GLN 350 HG3 0.05 0.01 0.02 -0.04 2.39 2.43 3fiyA1 GLN 350 HE21 0.10 0.00 0.02 -0.04 6.97 7.05 3fiyA1 GLN 350 HE22 0.09 0.06 0.05 -0.04 7.69 7.84 3fiyA1 VAL 351 H 0.08 0.20 0.19 -0.55 8.24 8.16 3fiyA1 VAL 351 HA 0.05 0.14 0.84 -0.75 4.13 4.41 3fiyA1 VAL 351 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 3fiyA1 VAL 351 HG13 0.07 -0.04 -0.20 -0.04 0.97 0.76 3fiyA1 VAL 351 HG23 0.07 0.03 -0.08 -0.04 0.95 0.92 3fiyA1 GLU 352 H 0.05 0.15 0.13 -0.55 8.60 8.38 3fiyA1 GLU 352 HA 0.05 0.20 0.74 -0.75 4.29 4.53 3fiyA1 GLU 352 HB2 0.04 -0.00 0.08 -0.04 2.09 2.16 3fiyA1 GLU 352 HB3 0.04 -0.00 0.04 -0.04 1.99 2.02 3fiyA1 GLU 352 HG2 0.04 0.02 -0.03 -0.04 2.34 2.32 3fiyA1 GLU 352 HG3 0.04 -0.02 -0.23 -0.04 2.34 2.09 3fiyA1 SER 353 H 0.05 0.18 -0.01 -0.55 8.46 8.14 3fiyA1 SER 353 HA 0.07 -0.03 0.44 -0.75 4.49 4.21 3fiyA1 SER 353 HB2 0.04 0.13 -0.13 -0.04 3.95 3.95 3fiyA1 SER 353 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.86 3fiyA1 PRO 354 HA 0.08 0.05 0.43 -0.51 4.44 4.49 3fiyA1 PRO 354 HB2 0.12 0.03 0.04 -0.04 2.28 2.43 3fiyA1 PRO 354 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 3fiyA1 PRO 354 HG2 0.11 -0.02 0.28 -0.04 2.03 2.37 3fiyA1 PRO 354 HG3 0.08 0.06 0.16 -0.04 2.03 2.29 3fiyA1 PRO 354 HD2 0.07 0.10 0.43 -0.04 3.68 4.24 3fiyA1 PRO 354 HD3 0.05 0.09 0.15 -0.04 3.65 3.90 3fiyA1 VAL 355 H 0.11 0.23 0.16 -0.55 8.24 8.19 3fiyA1 VAL 355 HA 0.15 0.28 0.82 -0.75 4.13 4.62 3fiyA1 VAL 355 HB 0.08 -0.19 -0.32 -0.04 2.12 1.65 3fiyA1 VAL 355 HG13 0.10 0.01 -0.69 -0.04 0.97 0.35 3fiyA1 VAL 355 HG23 0.05 0.04 -0.14 -0.04 0.95 0.86 3fiyA1 THR 356 H 0.02 0.30 0.18 -0.55 8.28 8.22 3fiyA1 THR 356 HA -0.29 0.18 0.73 -0.75 4.39 4.26 3fiyA1 THR 356 HB -0.86 0.17 0.37 -0.04 4.32 3.96 3fiyA1 THR 356 HG23 -0.21 0.08 0.05 -0.04 1.22 1.09 3fiyA1 ALA 357 H -0.58 0.78 0.35 -0.55 8.40 8.40 3fiyA1 ALA 357 HA -0.14 0.14 0.43 -0.75 4.34 4.02 3fiyA1 ALA 357 HB3 -0.23 -0.03 -0.03 -0.04 1.41 1.08 3fiyA1 MET 358 H -0.54 -0.04 -0.35 -0.55 8.47 6.99 3fiyA1 MET 358 HA -0.43 0.20 0.58 -0.75 4.52 4.11 3fiyA1 MET 358 HB2 -1.62 -0.10 -0.01 -0.04 2.15 0.38 3fiyA1 MET 358 HB3 -1.87 0.07 0.03 -0.04 2.03 0.22 3fiyA1 MET 358 HG2 -0.87 -0.11 -0.04 -0.04 2.63 1.56 3fiyA1 MET 358 HG3 -1.51 0.02 -0.05 -0.04 2.56 0.98 3fiyA1 MET 358 HE3 -0.24 0.01 -0.05 -0.04 2.10 1.78 3fiyA1 GLY 359 H -0.20 0.39 -0.36 -0.55 8.43 7.70 3fiyA1 GLY 359 HA2 0.02 0.10 0.22 -0.51 4.01 3.83 3fiyA1 GLY 359 HA3 0.04 0.15 0.54 -0.51 4.01 4.22 3fiyA1 TRP 360 H -0.00 -0.15 -0.16 -0.55 7.97 7.11 3fiyA1 TRP 360 HA 0.03 0.18 0.64 -0.75 4.62 4.72 3fiyA1 TRP 360 HB2 -0.00 -0.13 0.05 -0.04 3.23 3.10 3fiyA1 TRP 360 HB3 0.04 0.13 -0.10 -0.04 3.23 3.26 3fiyA1 TRP 360 HD1 0.01 0.12 -0.48 -0.04 7.22 6.83 3fiyA1 TRP 360 HE1 0.01 0.06 -0.09 -0.04 10.20 10.13 3fiyA1 TRP 360 HE3 0.01 0.05 -0.06 -0.04 7.59 7.55 3fiyA1 TRP 360 HZ2 -0.00 0.02 -0.07 -0.04 7.44 7.34 3fiyA1 TRP 360 HZ3 -0.82 0.01 -0.10 -0.04 7.13 6.18 3fiyA1 TRP 360 HH2 -0.29 -0.02 -0.10 -0.04 7.19 6.74 3fiyA1 GLU 361 H 0.21 0.16 0.16 -0.55 8.60 8.58 3fiyA1 GLU 361 HA 0.17 0.22 0.43 -0.75 4.29 4.36 3fiyA1 GLU 361 HB2 0.13 -0.01 0.05 -0.04 2.09 2.22 3fiyA1 GLU 361 HB3 0.15 -0.01 0.10 -0.04 1.99 2.19 3fiyA1 GLU 361 HG2 0.15 -0.04 -0.51 -0.04 2.34 1.90 3fiyA1 GLU 361 HG3 0.12 0.11 -0.07 -0.04 2.34 2.45 3fiyA1 ILE 362 H 0.19 0.65 0.27 -0.55 8.25 8.81 3fiyA1 ILE 362 HA 0.35 0.13 0.74 -0.75 4.18 4.64 3fiyA1 ILE 362 HB 0.20 -0.00 0.12 -0.04 1.89 2.17 3fiyA1 ILE 362 HG12 0.46 0.01 -0.08 -0.04 1.49 1.83 3fiyA1 ILE 362 HG13 0.25 0.06 -0.13 -0.04 1.21 1.35 3fiyA1 ILE 362 HG23 0.24 -0.01 -0.09 -0.04 0.93 1.03 3fiyA1 ILE 362 HD13 0.35 -0.02 -0.22 -0.04 0.88 0.94 3fiyA1 ALA 363 H 0.30 0.27 0.02 -0.55 8.40 8.44 3fiyA1 ALA 363 HA 0.07 0.18 0.69 -0.75 4.34 4.52 3fiyA1 ALA 363 HB3 0.15 0.02 -0.02 -0.04 1.41 1.52 3fiyA1 PRO 364 HA -0.68 0.08 0.40 -0.51 4.44 3.74 3fiyA1 PRO 364 HB2 -0.24 0.19 -0.16 -0.04 2.28 2.03 3fiyA1 PRO 364 HB3 -0.75 -0.01 -0.24 -0.04 2.02 0.98 3fiyA1 PRO 364 HG2 -0.10 0.02 0.04 -0.04 2.03 1.94 3fiyA1 PRO 364 HG3 -0.12 0.08 0.02 -0.04 2.03 1.97 3fiyA1 PRO 364 HD2 -0.03 0.18 0.11 -0.04 3.68 3.90 3fiyA1 PRO 364 HD3 -0.10 0.14 -0.02 -0.04 3.65 3.63 3fiyA1 GLU 365 H -0.03 0.16 -0.27 -0.55 8.60 7.92 3fiyA1 GLU 365 HA 0.03 0.10 0.39 -0.75 4.29 4.05 3fiyA1 GLU 365 HB2 0.04 0.05 0.04 -0.04 2.09 2.17 3fiyA1 GLU 365 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 3fiyA1 GLU 365 HG2 0.08 0.03 -0.24 -0.04 2.34 2.16 3fiyA1 GLU 365 HG3 -0.05 0.06 -0.10 -0.04 2.34 2.21 3fiyA1 GLY 366 H 0.14 0.44 -0.43 -0.55 8.43 8.03 3fiyA1 GLY 366 HA2 0.24 0.04 0.35 -0.51 4.01 4.13 3fiyA1 GLY 366 HA3 0.27 0.09 0.22 -0.51 4.01 4.09 3fiyA1 LEU 367 H -0.12 0.38 -0.27 -0.55 8.37 7.81 3fiyA1 LEU 367 HA -0.74 0.03 0.42 -0.75 4.35 3.31 3fiyA1 LEU 367 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 3fiyA1 LEU 367 HB3 0.02 0.16 0.12 -0.04 1.64 1.90 3fiyA1 LEU 367 HG 0.08 0.02 -0.28 -0.04 1.64 1.43 3fiyA1 LEU 367 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.91 3fiyA1 LEU 367 HD23 0.39 0.03 -0.02 -0.04 0.89 1.25 3fiyA1 TYR 368 H 0.08 0.26 -0.15 -0.55 8.29 7.93 3fiyA1 TYR 368 HA -0.03 0.10 0.37 -0.75 4.56 4.24 3fiyA1 TYR 368 HB2 -0.02 0.03 0.10 -0.04 3.06 3.13 3fiyA1 TYR 368 HB3 -0.02 0.04 0.17 -0.04 2.98 3.13 3fiyA1 TYR 368 HD2 -0.01 0.05 -0.11 -0.04 7.15 7.04 3fiyA1 TYR 368 HE2 -0.02 0.07 -0.25 -0.04 6.85 6.62 3fiyA1 ASP 369 H 0.12 0.60 -0.09 -0.55 8.40 8.48 3fiyA1 ASP 369 HA -0.10 0.05 0.35 -0.75 4.63 4.18 3fiyA1 ASP 369 HB2 0.06 0.02 0.08 -0.04 2.71 2.83 3fiyA1 ASP 369 HB3 -0.02 -0.02 -0.02 -0.04 2.70 2.60 3fiyA1 LEU 370 H -0.16 0.43 -0.36 -0.55 8.37 7.74 3fiyA1 LEU 370 HA -0.15 -0.01 0.39 -0.75 4.35 3.82 3fiyA1 LEU 370 HB2 -0.19 -0.03 0.09 -0.04 1.64 1.46 3fiyA1 LEU 370 HB3 -0.26 0.13 0.16 -0.04 1.64 1.64 3fiyA1 LEU 370 HG -0.30 0.04 -0.33 -0.04 1.64 1.01 3fiyA1 LEU 370 HD13 -0.43 -0.03 -0.06 -0.04 0.93 0.37 3fiyA1 LEU 370 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.73 3fiyA1 LEU 371 H -0.18 0.57 -0.11 -0.55 8.37 8.11 3fiyA1 LEU 371 HA -0.14 0.01 0.36 -0.75 4.35 3.83 3fiyA1 LEU 371 HB2 -0.16 0.10 0.11 -0.04 1.64 1.65 3fiyA1 LEU 371 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.47 3fiyA1 LEU 371 HG -0.07 0.10 0.06 -0.04 1.64 1.69 3fiyA1 LEU 371 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.86 3fiyA1 LEU 371 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 3fiyA1 MET 372 H -0.32 0.54 -0.18 -0.55 8.47 7.96 3fiyA1 MET 372 HA -0.19 0.09 0.39 -0.75 4.52 4.06 3fiyA1 MET 372 HB2 -0.31 0.02 0.08 -0.04 2.15 1.90 3fiyA1 MET 372 HB3 -0.20 -0.03 -0.02 -0.04 2.03 1.74 3fiyA1 MET 372 HG2 -1.01 0.14 0.03 -0.04 2.63 1.75 3fiyA1 MET 372 HG3 -0.85 -0.07 -0.06 -0.04 2.56 1.54 3fiyA1 MET 372 HE3 -0.05 0.04 0.00 -0.04 2.10 2.05 3fiyA1 GLY 373 H -0.16 0.54 -0.21 -0.55 8.43 8.05 3fiyA1 GLY 373 HA2 -0.10 0.00 0.40 -0.51 4.01 3.80 3fiyA1 GLY 373 HA3 -0.10 0.04 0.30 -0.51 4.01 3.74 3fiyA1 ILE 374 H -0.11 0.59 -0.08 -0.55 8.25 8.11 3fiyA1 ILE 374 HA 0.11 -0.02 0.40 -0.75 4.18 3.91 3fiyA1 ILE 374 HB -0.09 0.10 0.10 -0.04 1.89 1.96 3fiyA1 ILE 374 HG12 -0.20 -0.06 0.01 -0.04 1.49 1.20 3fiyA1 ILE 374 HG13 -0.25 0.13 0.07 -0.04 1.21 1.12 3fiyA1 ILE 374 HG23 0.03 0.01 -0.15 -0.04 0.93 0.77 3fiyA1 ILE 374 HD13 -0.62 -0.03 -0.10 -0.04 0.88 0.09 3fiyA1 THR 375 H -0.06 0.44 -0.26 -0.55 8.28 7.85 3fiyA1 THR 375 HA 0.01 0.27 0.28 -0.75 4.39 4.20 3fiyA1 THR 375 HB -0.06 0.06 0.07 -0.04 4.32 4.35 3fiyA1 THR 375 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 3fiyA1 ARG 376 H -0.06 0.53 -0.16 -0.55 8.46 8.21 3fiyA1 ARG 376 HA -0.04 0.05 0.46 -0.75 4.34 4.05 3fiyA1 ARG 376 HB2 -0.07 0.03 0.14 -0.04 1.90 1.95 3fiyA1 ARG 376 HB3 -0.06 -0.08 0.00 -0.04 1.80 1.62 3fiyA1 ARG 376 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.57 3fiyA1 ARG 376 HG3 -0.07 0.22 0.06 -0.04 1.67 1.85 3fiyA1 ARG 376 HD2 -0.06 -0.05 -0.06 -0.04 3.22 3.02 3fiyA1 ARG 376 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.07 3fiyA1 THR 377 H -0.09 0.54 -0.13 -0.55 8.28 8.05 3fiyA1 THR 377 HA -0.21 0.03 0.51 -0.75 4.39 3.97 3fiyA1 THR 377 HB -0.32 0.05 0.13 -0.04 4.32 4.15 3fiyA1 THR 377 HG23 -0.77 -0.04 -0.10 -0.04 1.22 0.27 3fiyA1 TYR 378 H 0.00 0.69 0.03 -0.55 8.29 8.46 3fiyA1 TYR 378 HA -0.00 0.17 0.94 -0.75 4.56 4.91 3fiyA1 TYR 378 HB2 -0.01 0.12 0.08 -0.04 3.06 3.21 3fiyA1 TYR 378 HB3 0.00 -0.02 0.13 -0.04 2.98 3.05 3fiyA1 TYR 378 HD2 -0.00 0.07 0.00 -0.04 7.15 7.17 3fiyA1 TYR 378 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.71 3fiyA1 GLY 379 H 0.02 0.27 -0.26 -0.55 8.43 7.91 3fiyA1 GLY 379 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 3fiyA1 GLY 379 HA3 0.04 0.13 0.71 -0.51 4.01 4.38 3fiyA1 LYS 380 H 0.02 0.09 0.10 -0.55 8.42 8.08 3fiyA1 LYS 380 HA 0.01 0.09 0.62 -0.75 4.32 4.29 3fiyA1 LYS 380 HB2 0.00 0.01 0.15 -0.04 1.87 1.98 3fiyA1 LYS 380 HB3 0.01 -0.05 0.25 -0.04 1.79 1.96 3fiyA1 LYS 380 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 3fiyA1 LYS 380 HG3 -0.00 0.05 0.13 -0.04 1.46 1.60 3fiyA1 LYS 380 HD2 -0.00 0.01 0.07 -0.04 1.69 1.73 3fiyA1 LYS 380 HD3 0.01 -0.08 0.06 -0.04 1.68 1.63 3fiyA1 LYS 380 HE2 0.00 -0.07 -0.08 -0.04 2.99 2.80 3fiyA1 LYS 380 HE3 -0.00 0.23 -0.20 -0.04 2.99 2.98 3fiyA1 LEU 381 H 0.04 0.38 0.02 -0.55 8.37 8.27 3fiyA1 LEU 381 HA 0.05 0.18 0.79 -0.75 4.35 4.61 3fiyA1 LEU 381 HB2 0.07 0.08 0.04 -0.04 1.64 1.78 3fiyA1 LEU 381 HB3 0.05 0.00 -0.03 -0.04 1.64 1.62 3fiyA1 LEU 381 HG 0.06 0.10 -0.10 -0.04 1.64 1.66 3fiyA1 LEU 381 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 3fiyA1 LEU 381 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 3fiyA1 PRO 382 HA 0.01 0.20 0.58 -0.51 4.44 4.72 3fiyA1 PRO 382 HB2 0.24 -0.02 0.22 -0.04 2.28 2.68 3fiyA1 PRO 382 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 3fiyA1 PRO 382 HG2 0.12 0.13 0.18 -0.04 2.03 2.42 3fiyA1 PRO 382 HG3 0.06 0.01 0.12 -0.04 2.03 2.18 3fiyA1 PRO 382 HD2 0.11 0.17 0.21 -0.04 3.68 4.13 3fiyA1 PRO 382 HD3 0.07 0.11 0.27 -0.04 3.65 4.06 3fiyA1 ILE 383 H -0.05 0.68 0.40 -0.55 8.25 8.73 3fiyA1 ILE 383 HA 0.18 0.26 1.13 -0.75 4.18 4.99 3fiyA1 ILE 383 HB 0.02 -0.03 -0.05 -0.04 1.89 1.80 3fiyA1 ILE 383 HG12 0.08 -0.03 -0.08 -0.04 1.49 1.41 3fiyA1 ILE 383 HG13 0.05 0.26 -0.43 -0.04 1.21 1.05 3fiyA1 ILE 383 HG23 0.09 -0.04 -0.24 -0.04 0.93 0.70 3fiyA1 ILE 383 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.71 3fiyA1 TYR 384 H 0.32 0.63 0.33 -0.55 8.29 9.02 3fiyA1 TYR 384 HA 0.04 0.13 0.93 -0.75 4.56 4.90 3fiyA1 TYR 384 HB2 0.02 -0.07 -0.04 -0.04 3.06 2.92 3fiyA1 TYR 384 HB3 0.11 0.02 -0.26 -0.04 2.98 2.80 3fiyA1 TYR 384 HD2 -0.11 -0.02 -0.28 -0.04 7.15 6.70 3fiyA1 TYR 384 HE2 -0.29 0.08 -0.23 -0.04 6.85 6.37 3fiyA1 ILE 385 H 0.21 0.64 0.18 -0.55 8.25 8.73 3fiyA1 ILE 385 HA 0.17 0.15 0.83 -0.75 4.18 4.58 3fiyA1 ILE 385 HB 0.24 -0.01 0.30 -0.04 1.89 2.39 3fiyA1 ILE 385 HG12 0.20 -0.01 0.01 -0.04 1.49 1.65 3fiyA1 ILE 385 HG13 0.21 0.01 -0.03 -0.04 1.21 1.37 3fiyA1 ILE 385 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.92 3fiyA1 ILE 385 HD13 0.40 0.00 -0.02 -0.04 0.88 1.23 3fiyA1 THR 386 H 0.13 0.24 0.14 -0.55 8.28 8.24 3fiyA1 THR 386 HA 0.02 0.14 0.44 -0.75 4.39 4.24 3fiyA1 THR 386 HB -0.11 -0.04 -0.08 -0.04 4.32 4.05 3fiyA1 THR 386 HG23 -0.11 0.03 -0.20 -0.04 1.22 0.90 3fiyA1 GLU 387 H 0.06 0.34 -0.11 -0.55 8.60 8.34 3fiyA1 GLU 387 HA 0.18 0.19 0.41 -0.75 4.29 4.32 3fiyA1 GLU 387 HB2 -0.01 -0.14 -0.05 -0.04 2.09 1.86 3fiyA1 GLU 387 HB3 0.04 -0.04 -0.11 -0.04 1.99 1.84 3fiyA1 GLU 387 HG2 0.34 0.09 0.01 -0.04 2.34 2.73 3fiyA1 GLU 387 HG3 0.05 0.02 -0.52 -0.04 2.34 1.85 3fiyA1 ASN 388 H 0.15 0.18 0.18 -0.55 8.53 8.49 3fiyA1 ASN 388 HA -0.34 0.28 0.60 -0.75 4.76 4.56 3fiyA1 ASN 388 HB2 0.16 0.09 0.04 -0.04 2.88 3.13 3fiyA1 ASN 388 HB3 0.17 -0.02 -0.01 -0.04 2.79 2.89 3fiyA1 ASN 388 HD21 0.14 -0.10 0.01 -0.04 7.03 7.04 3fiyA1 ASN 388 HD22 0.12 0.61 0.30 -0.04 7.74 8.73 3fiyA1 GLY 389 H 0.06 0.36 0.29 -0.55 8.43 8.59 3fiyA1 GLY 389 HA2 -0.19 0.03 0.40 -0.51 4.01 3.74 3fiyA1 GLY 389 HA3 0.39 0.42 0.60 -0.51 4.01 4.92 3fiyA1 ALA 390 H -0.10 0.36 0.26 -0.55 8.40 8.38 3fiyA1 ALA 390 HA -0.31 0.09 0.75 -0.75 4.34 4.12 3fiyA1 ALA 390 HB3 -0.98 0.02 -0.07 -0.04 1.41 0.33 3fiyA1 ALA 391 H -0.99 0.10 0.19 -0.55 8.40 7.15 3fiyA1 ALA 391 HA -0.74 0.54 1.00 -0.75 4.34 4.39 3fiyA1 ALA 391 HB3 -1.30 -0.04 -0.05 -0.04 1.41 -0.01 3fiyA1 PHE 392 H -0.16 0.55 0.36 -0.55 8.34 8.54 3fiyA1 PHE 392 HA -0.13 0.08 0.77 -0.75 4.62 4.58 3fiyA1 PHE 392 HB2 -0.08 0.01 -0.01 -0.04 3.15 3.03 3fiyA1 PHE 392 HB3 -0.06 0.03 0.01 -0.04 3.06 3.00 3fiyA1 PHE 392 HD2 -0.10 0.03 -0.07 -0.04 7.28 7.11 3fiyA1 PHE 392 HE2 -0.07 0.11 -0.12 -0.04 7.38 7.25 3fiyA1 PHE 392 HZ 0.04 0.07 -0.12 -0.04 7.32 7.27 3fiyA1 ASP 393 H 0.12 0.16 0.12 -0.55 8.40 8.26 3fiyA1 ASP 393 HA 0.04 0.13 0.63 -0.75 4.63 4.68 3fiyA1 ASP 393 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 3fiyA1 ASP 393 HB3 0.05 -0.05 0.23 -0.04 2.70 2.89 3fiyA1 ASP 394 H 0.11 0.31 0.25 -0.55 8.40 8.51 3fiyA1 ASP 394 HA 0.06 0.07 0.49 -0.75 4.63 4.50 3fiyA1 ASP 394 HB2 0.28 0.00 0.01 -0.04 2.71 2.96 3fiyA1 ASP 394 HB3 0.12 -0.05 -0.06 -0.04 2.70 2.67 3fiyA1 GLN 395 H -0.01 0.22 0.15 -0.55 8.47 8.28 3fiyA1 GLN 395 HA 0.01 0.13 0.62 -0.75 4.36 4.36 3fiyA1 GLN 395 HB2 -0.02 0.02 -0.05 -0.04 2.15 2.06 3fiyA1 GLN 395 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3fiyA1 GLN 395 HG2 0.05 -0.03 -1.20 -0.04 2.40 1.18 3fiyA1 GLN 395 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 3fiyA1 GLN 395 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.89 3fiyA1 GLN 395 HE22 0.06 0.04 -0.20 -0.04 7.69 7.55 3fiyA1 PRO 396 HA -0.21 0.13 0.28 -0.51 4.44 4.13 3fiyA1 PRO 396 HB2 -0.12 0.07 -0.03 -0.04 2.28 2.16 3fiyA1 PRO 396 HB3 -0.20 0.06 -0.12 -0.04 2.02 1.71 3fiyA1 PRO 396 HG2 -0.21 0.04 -0.01 -0.04 2.03 1.81 3fiyA1 PRO 396 HG3 -0.90 -0.00 -0.09 -0.04 2.03 1.00 3fiyA1 PRO 396 HD2 -0.08 0.13 0.15 -0.04 3.68 3.83 3fiyA1 PRO 396 HD3 -0.19 0.12 0.15 -0.04 3.65 3.68 3fiyA1 ASP 397 H -0.08 0.42 0.28 -0.55 8.40 8.47 3fiyA1 ASP 397 HA -0.04 0.22 0.71 -0.75 4.63 4.77 3fiyA1 ASP 397 HB2 -0.03 -0.06 0.24 -0.04 2.71 2.82 3fiyA1 ASP 397 HB3 -0.04 0.09 0.18 -0.04 2.70 2.89 3fiyA1 GLN 398 H -0.02 0.17 0.17 -0.55 8.47 8.23 3fiyA1 GLN 398 HA -0.02 0.16 0.35 -0.75 4.36 4.09 3fiyA1 GLN 398 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.18 3fiyA1 GLN 398 HB3 -0.01 0.06 0.07 -0.04 2.02 2.09 3fiyA1 GLN 398 HG2 -0.01 0.04 0.05 -0.04 2.40 2.44 3fiyA1 GLN 398 HG3 -0.01 -0.02 0.09 -0.04 2.39 2.41 3fiyA1 GLN 398 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 3fiyA1 GLN 398 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 3fiyA1 SER 399 H -0.03 -0.04 -0.32 -0.55 8.46 7.53 3fiyA1 SER 399 HA -0.02 0.23 0.70 -0.75 4.49 4.65 3fiyA1 SER 399 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 3fiyA1 SER 399 HB3 -0.02 -0.10 0.02 -0.04 3.93 3.78 3fiyA1 GLY 400 H -0.04 0.41 -0.31 -0.55 8.43 7.94 3fiyA1 GLY 400 HA2 -0.07 0.07 0.23 -0.51 4.01 3.73 3fiyA1 GLY 400 HA3 -0.04 0.19 0.62 -0.51 4.01 4.27 3fiyA1 GLN 401 H -0.05 -0.05 -0.11 -0.55 8.47 7.71 3fiyA1 GLN 401 HA -0.06 0.26 0.75 -0.75 4.36 4.56 3fiyA1 GLN 401 HB2 -0.03 -0.09 0.04 -0.04 2.15 2.03 3fiyA1 GLN 401 HB3 -0.03 -0.01 -0.09 -0.04 2.02 1.85 3fiyA1 GLN 401 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.31 3fiyA1 GLN 401 HG3 -0.02 0.08 -0.02 -0.04 2.39 2.39 3fiyA1 GLN 401 HE21 -0.02 0.14 -0.13 -0.04 6.97 6.91 3fiyA1 GLN 401 HE22 -0.02 0.03 -0.15 -0.04 7.69 7.51 3fiyA1 VAL 402 H -0.06 0.31 0.09 -0.55 8.24 8.03 3fiyA1 VAL 402 HA -0.11 0.25 0.89 -0.75 4.13 4.40 3fiyA1 VAL 402 HB -0.05 0.01 0.10 -0.04 2.12 2.14 3fiyA1 VAL 402 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 3fiyA1 VAL 402 HG23 -0.48 0.03 -0.26 -0.04 0.95 0.20 3fiyA1 ASN 403 H -0.04 0.32 0.09 -0.55 8.53 8.35 3fiyA1 ASN 403 HA -0.00 -0.04 0.94 -0.75 4.76 4.91 3fiyA1 ASN 403 HB2 -0.03 0.06 0.18 -0.04 2.88 3.06 3fiyA1 ASN 403 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 3fiyA1 ASN 403 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.95 3fiyA1 ASN 403 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.70 3fiyA1 ASP 404 H 0.00 0.04 0.14 -0.55 8.40 8.03 3fiyA1 ASP 404 HA -0.06 0.29 0.91 -0.75 4.63 5.02 3fiyA1 ASP 404 HB2 0.01 -0.05 0.14 -0.04 2.71 2.77 3fiyA1 ASP 404 HB3 0.04 0.11 -0.08 -0.04 2.70 2.72 3fiyA1 PRO 405 HA -0.12 0.06 0.41 -0.51 4.44 4.29 3fiyA1 PRO 405 HB2 -0.10 0.09 -0.01 -0.04 2.28 2.22 3fiyA1 PRO 405 HB3 -0.07 0.07 0.08 -0.04 2.02 2.06 3fiyA1 PRO 405 HG2 -0.12 0.01 0.06 -0.04 2.03 1.94 3fiyA1 PRO 405 HG3 -0.07 0.12 0.03 -0.04 2.03 2.08 3fiyA1 PRO 405 HD2 -0.08 0.33 0.04 -0.04 3.68 3.93 3fiyA1 PRO 405 HD3 -0.05 0.08 -0.20 -0.04 3.65 3.44 3fiyA1 GLN 406 H -0.30 0.15 -0.25 -0.55 8.47 7.52 3fiyA1 GLN 406 HA -0.29 0.14 0.45 -0.75 4.36 3.92 3fiyA1 GLN 406 HB2 -1.36 -0.04 0.01 -0.04 2.15 0.73 3fiyA1 GLN 406 HB3 -1.32 0.07 -0.00 -0.04 2.02 0.72 3fiyA1 GLN 406 HG2 -0.28 0.05 0.01 -0.04 2.40 2.15 3fiyA1 GLN 406 HG3 -0.32 -0.04 0.03 -0.04 2.39 2.02 3fiyA1 GLN 406 HE21 -0.05 0.04 0.03 -0.04 6.97 6.94 3fiyA1 GLN 406 HE22 -0.22 -0.02 0.02 -0.04 7.69 7.43 3fiyA1 ARG 407 H -0.26 0.21 -0.19 -0.55 8.46 7.67 3fiyA1 ARG 407 HA 0.18 0.09 0.46 -0.75 4.34 4.31 3fiyA1 ARG 407 HB2 0.20 -0.01 0.07 -0.04 1.90 2.11 3fiyA1 ARG 407 HB3 0.08 0.04 0.12 -0.04 1.80 2.01 3fiyA1 ARG 407 HG2 0.32 -0.02 -0.10 -0.04 1.67 1.83 3fiyA1 ARG 407 HG3 -0.04 -0.03 0.07 -0.04 1.67 1.63 3fiyA1 ARG 407 HD2 0.22 -0.10 0.01 -0.04 3.22 3.31 3fiyA1 ARG 407 HD3 0.35 0.07 -0.07 -0.04 3.22 3.53 3fiyA1 VAL 408 H -0.12 0.29 -0.16 -0.55 8.24 7.70 3fiyA1 VAL 408 HA -0.42 0.07 0.41 -0.75 4.13 3.43 3fiyA1 VAL 408 HB -0.26 0.12 0.13 -0.04 2.12 2.08 3fiyA1 VAL 408 HG13 -1.05 0.02 -0.11 -0.04 0.97 -0.22 3fiyA1 VAL 408 HG23 -0.15 0.01 -0.08 -0.04 0.95 0.69 3fiyA1 GLY 409 H -0.15 0.46 -0.23 -0.55 8.43 7.96 3fiyA1 GLY 409 HA2 -0.09 0.03 0.38 -0.51 4.01 3.82 3fiyA1 GLY 409 HA3 -0.05 0.07 0.29 -0.51 4.01 3.81 3fiyA1 TYR 410 H 0.11 0.38 -0.27 -0.55 8.29 7.96 3fiyA1 TYR 410 HA 0.17 0.01 0.41 -0.75 4.56 4.40 3fiyA1 TYR 410 HB2 0.15 0.03 0.09 -0.04 3.06 3.29 3fiyA1 TYR 410 HB3 -0.17 0.10 0.15 -0.04 2.98 3.02 3fiyA1 TYR 410 HD2 -0.20 0.01 -0.22 -0.04 7.15 6.70 3fiyA1 TYR 410 HE2 -0.12 0.02 -0.03 -0.04 6.85 6.68 3fiyA1 PHE 411 H 0.08 0.56 -0.10 -0.55 8.34 8.32 3fiyA1 PHE 411 HA 0.37 0.01 0.39 -0.75 4.62 4.62 3fiyA1 PHE 411 HB2 -0.28 0.07 0.15 -0.04 3.15 3.05 3fiyA1 PHE 411 HB3 0.40 0.01 -0.03 -0.04 3.06 3.39 3fiyA1 PHE 411 HD2 0.27 -0.03 -0.06 -0.04 7.28 7.41 3fiyA1 PHE 411 HE2 0.22 0.08 -0.02 -0.04 7.38 7.61 3fiyA1 PHE 411 HZ 0.15 0.09 -0.01 -0.04 7.32 7.51 3fiyA1 GLN 412 H -0.07 0.61 -0.17 -0.55 8.47 8.30 3fiyA1 GLN 412 HA 0.48 0.02 0.39 -0.75 4.36 4.51 3fiyA1 GLN 412 HB2 -0.04 0.01 0.08 -0.04 2.15 2.17 3fiyA1 GLN 412 HB3 0.01 0.08 0.17 -0.04 2.02 2.23 3fiyA1 GLN 412 HG2 0.12 0.00 -0.20 -0.04 2.40 2.28 3fiyA1 GLN 412 HG3 0.27 -0.02 0.00 -0.04 2.39 2.60 3fiyA1 GLN 412 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 3fiyA1 GLN 412 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 3fiyA1 GLY 413 H 0.10 0.52 -0.15 -0.55 8.43 8.35 3fiyA1 GLY 413 HA2 0.05 0.06 0.43 -0.51 4.01 4.04 3fiyA1 GLY 413 HA3 -0.01 0.03 0.32 -0.51 4.01 3.85 3fiyA1 HIS 414 H 0.26 0.57 -0.06 -0.55 8.41 8.64 3fiyA1 HIS 414 HA 0.12 -0.00 0.54 -0.75 4.63 4.53 3fiyA1 HIS 414 HB2 0.21 0.10 0.11 -0.04 3.26 3.64 3fiyA1 HIS 414 HB3 0.31 -0.01 -0.01 -0.04 3.20 3.45 3fiyA1 HIS 414 HD2 0.36 -0.01 -0.04 -0.04 6.97 7.24 3fiyA1 HIS 414 HE1 -0.57 -0.06 -0.04 -0.04 7.75 7.03 3fiyA1 ILE 415 H 0.35 0.74 -0.03 -0.55 8.25 8.76 3fiyA1 ILE 415 HA 0.15 0.04 0.45 -0.75 4.18 4.06 3fiyA1 ILE 415 HB 0.37 0.13 0.09 -0.04 1.89 2.44 3fiyA1 ILE 415 HG12 -0.51 -0.01 -0.03 -0.04 1.49 0.90 3fiyA1 ILE 415 HG13 0.21 -0.05 0.04 -0.04 1.21 1.37 3fiyA1 ILE 415 HG23 0.32 0.00 -0.13 -0.04 0.93 1.07 3fiyA1 ILE 415 HD13 0.35 -0.01 -0.08 -0.04 0.88 1.10 3fiyA1 GLY 416 H 0.21 0.36 -0.37 -0.55 8.43 8.08 3fiyA1 GLY 416 HA2 0.15 0.07 0.40 -0.51 4.01 4.13 3fiyA1 GLY 416 HA3 0.11 0.10 0.30 -0.51 4.01 4.01 3fiyA1 ALA 417 H 0.09 0.41 -0.19 -0.55 8.40 8.16 3fiyA1 ALA 417 HA 0.05 0.02 0.42 -0.75 4.34 4.07 3fiyA1 ALA 417 HB3 0.05 -0.02 0.07 -0.04 1.41 1.46 3fiyA1 ALA 418 H 0.20 0.51 -0.24 -0.55 8.40 8.31 3fiyA1 ALA 418 HA 0.16 -0.02 0.38 -0.75 4.34 4.12 3fiyA1 ALA 418 HB3 0.30 0.04 0.06 -0.04 1.41 1.78 3fiyA1 ARG 419 H 0.14 0.47 -0.24 -0.55 8.46 8.28 3fiyA1 ARG 419 HA -0.44 0.06 0.41 -0.75 4.34 3.61 3fiyA1 ARG 419 HB2 -0.19 0.03 0.12 -0.04 1.90 1.81 3fiyA1 ARG 419 HB3 -0.07 0.08 0.14 -0.04 1.80 1.91 3fiyA1 ARG 419 HG2 -0.27 0.05 0.01 -0.04 1.67 1.42 3fiyA1 ARG 419 HG3 -0.29 -0.08 -0.14 -0.04 1.67 1.12 3fiyA1 ARG 419 HD2 -1.18 -0.12 0.05 -0.04 3.22 1.92 3fiyA1 ARG 419 HD3 -2.19 0.01 -0.06 -0.04 3.22 0.93 3fiyA1 ARG 420 H 0.03 0.40 -0.22 -0.55 8.46 8.12 3fiyA1 ARG 420 HA -0.01 0.06 0.42 -0.75 4.34 4.05 3fiyA1 ARG 420 HB2 0.06 0.10 0.16 -0.04 1.90 2.17 3fiyA1 ARG 420 HB3 -0.07 -0.05 -0.01 -0.04 1.80 1.63 3fiyA1 ARG 420 HG2 -0.06 -0.00 0.02 -0.04 1.67 1.59 3fiyA1 ARG 420 HG3 -0.04 0.20 0.05 -0.04 1.67 1.84 3fiyA1 ARG 420 HD2 -0.22 -0.01 -0.01 -0.04 3.22 2.94 3fiyA1 ARG 420 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.01 3fiyA1 ALA 421 H 0.18 0.43 -0.24 -0.55 8.40 8.22 3fiyA1 ALA 421 HA 0.02 0.01 0.38 -0.75 4.34 3.99 3fiyA1 ALA 421 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3fiyA1 LEU 422 H -0.01 0.50 -0.15 -0.55 8.37 8.16 3fiyA1 LEU 422 HA -0.02 0.19 0.51 -0.75 4.35 4.27 3fiyA1 LEU 422 HB2 -0.12 0.06 0.21 -0.04 1.64 1.75 3fiyA1 LEU 422 HB3 -0.19 0.08 0.09 -0.04 1.64 1.59 3fiyA1 LEU 422 HG 0.02 -0.07 0.12 -0.04 1.64 1.66 3fiyA1 LEU 422 HD13 -0.25 -0.00 0.03 -0.04 0.93 0.67 3fiyA1 LEU 422 HD23 -0.02 0.07 0.08 -0.04 0.89 0.97 3fiyA1 ALA 423 H -0.07 0.53 -0.12 -0.55 8.40 8.20 3fiyA1 ALA 423 HA -0.05 0.03 0.40 -0.75 4.34 3.96 3fiyA1 ALA 423 HB3 -0.05 0.01 0.11 -0.04 1.41 1.43 3fiyA1 ASP 424 H 0.03 0.36 -0.42 -0.55 8.40 7.82 3fiyA1 ASP 424 HA 0.02 0.11 0.73 -0.75 4.63 4.73 3fiyA1 ASP 424 HB2 0.11 0.05 0.12 -0.04 2.71 2.94 3fiyA1 ASP 424 HB3 0.06 -0.09 0.17 -0.04 2.70 2.80 3fiyA1 GLY 425 H -0.01 0.48 -0.40 -0.55 8.43 7.95 3fiyA1 GLY 425 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.71 3fiyA1 GLY 425 HA3 -0.02 0.14 0.91 -0.51 4.01 4.53 3fiyA1 VAL 426 H -0.03 0.54 0.07 -0.55 8.24 8.27 3fiyA1 VAL 426 HA -0.03 0.09 0.58 -0.75 4.13 4.03 3fiyA1 VAL 426 HB -0.02 -0.06 -0.28 -0.04 2.12 1.71 3fiyA1 VAL 426 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.67 3fiyA1 VAL 426 HG23 -0.10 0.01 -0.23 -0.04 0.95 0.59 3fiyA1 ASP 427 H -0.00 0.21 0.05 -0.55 8.40 8.10 3fiyA1 ASP 427 HA -0.00 0.17 0.54 -0.75 4.63 4.59 3fiyA1 ASP 427 HB2 0.01 0.06 -0.03 -0.04 2.71 2.70 3fiyA1 ASP 427 HB3 0.01 0.11 -0.08 -0.04 2.70 2.70 3fiyA1 LEU 428 H 0.03 0.49 -0.16 -0.55 8.37 8.17 3fiyA1 LEU 428 HA -0.01 0.14 0.63 -0.75 4.35 4.35 3fiyA1 LEU 428 HB2 0.09 -0.06 -0.03 -0.04 1.64 1.60 3fiyA1 LEU 428 HB3 0.15 0.05 0.12 -0.04 1.64 1.92 3fiyA1 LEU 428 HG 0.39 -0.01 -0.22 -0.04 1.64 1.75 3fiyA1 LEU 428 HD13 0.14 0.03 -0.03 -0.04 0.93 1.03 3fiyA1 LEU 428 HD23 0.30 -0.01 -0.09 -0.04 0.89 1.04 3fiyA1 ARG 429 H -0.36 0.72 0.45 -0.55 8.46 8.71 3fiyA1 ARG 429 HA -0.17 0.20 0.79 -0.75 4.34 4.41 3fiyA1 ARG 429 HB2 -1.80 -0.05 -0.06 -0.04 1.90 -0.05 3fiyA1 ARG 429 HB3 -0.46 0.01 0.04 -0.04 1.80 1.35 3fiyA1 ARG 429 HG2 -0.37 0.06 0.06 -0.04 1.67 1.38 3fiyA1 ARG 429 HG3 -0.31 -0.02 -0.05 -0.04 1.67 1.25 3fiyA1 ARG 429 HD2 -0.10 0.02 -0.52 -0.04 3.22 2.58 3fiyA1 ARG 429 HD3 -0.07 0.00 -0.11 -0.04 3.22 3.00 3fiyA1 GLY 430 H -0.38 0.20 0.24 -0.55 8.43 7.94 3fiyA1 GLY 430 HA2 -1.62 0.10 0.50 -0.51 4.01 2.48 3fiyA1 GLY 430 HA3 -0.35 0.08 0.34 -0.51 4.01 3.57 3fiyA1 TYR 431 H -0.41 0.72 0.25 -0.55 8.29 8.30 3fiyA1 TYR 431 HA 0.16 0.08 0.85 -0.75 4.56 4.90 3fiyA1 TYR 431 HB2 0.17 0.04 -0.18 -0.04 3.06 3.05 3fiyA1 TYR 431 HB3 0.05 0.02 0.04 -0.04 2.98 3.04 3fiyA1 TYR 431 HD2 0.45 0.00 -0.14 -0.04 7.15 7.43 3fiyA1 TYR 431 HE2 0.27 -0.04 -0.14 -0.04 6.85 6.90 3fiyA1 TYR 432 H -0.07 0.57 0.09 -0.55 8.29 8.32 3fiyA1 TYR 432 HA 0.12 0.14 0.54 -0.75 4.56 4.60 3fiyA1 TYR 432 HB2 0.01 0.01 -0.15 -0.04 3.06 2.89 3fiyA1 TYR 432 HB3 0.06 -0.07 -0.42 -0.04 2.98 2.51 3fiyA1 TYR 432 HD2 0.03 0.08 -0.33 -0.04 7.15 6.88 3fiyA1 TYR 432 HE2 -0.03 -0.02 -0.41 -0.04 6.85 6.35 3fiyA1 ALA 433 H 0.14 0.62 0.17 -0.55 8.40 8.78 3fiyA1 ALA 433 HA 0.18 0.23 0.73 -0.75 4.34 4.73 3fiyA1 ALA 433 HB3 -0.18 0.00 0.07 -0.04 1.41 1.26 3fiyA1 TRP 434 H 0.42 0.43 0.21 -0.55 7.97 8.48 3fiyA1 TRP 434 HA 0.14 0.10 0.88 -0.75 4.62 4.98 3fiyA1 TRP 434 HB2 0.14 0.00 0.02 -0.04 3.23 3.35 3fiyA1 TRP 434 HB3 0.28 -0.06 -0.09 -0.04 3.23 3.31 3fiyA1 TRP 434 HD1 -0.15 -0.02 -0.37 -0.04 7.22 6.63 3fiyA1 TRP 434 HE1 -0.44 -0.05 -0.19 -0.04 10.20 9.48 3fiyA1 TRP 434 HE3 0.03 0.09 -0.16 -0.04 7.59 7.52 3fiyA1 TRP 434 HZ2 -0.23 -0.03 -0.12 -0.04 7.44 7.02 3fiyA1 TRP 434 HZ3 -0.09 0.13 -0.37 -0.04 7.13 6.76 3fiyA1 TRP 434 HH2 -0.28 -0.15 -0.26 -0.04 7.19 6.46 3fiyA1 SER 435 H 0.03 0.48 -0.01 -0.55 8.46 8.41 3fiyA1 SER 435 HA -0.53 0.23 0.51 -0.75 4.49 3.95 3fiyA1 SER 435 HB2 -2.60 -0.07 -0.05 -0.04 3.95 1.19 3fiyA1 SER 435 HB3 -0.55 -0.02 -0.24 -0.04 3.93 3.08 3fiyA1 LEU 436 H -0.20 0.42 0.16 -0.55 8.37 8.21 3fiyA1 LEU 436 HA 0.01 0.08 0.55 -0.75 4.35 4.23 3fiyA1 LEU 436 HB2 0.10 0.05 -0.01 -0.04 1.64 1.74 3fiyA1 LEU 436 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 3fiyA1 LEU 436 HG -0.02 -0.04 -0.28 -0.04 1.64 1.26 3fiyA1 LEU 436 HD13 0.03 0.01 -0.03 -0.04 0.93 0.91 3fiyA1 LEU 436 HD23 -0.09 0.02 -0.12 -0.04 0.89 0.66 3fiyA1 LEU 437 H -0.20 0.17 -0.18 -0.55 8.37 7.61 3fiyA1 LEU 437 HA -0.04 0.22 0.83 -0.75 4.35 4.61 3fiyA1 LEU 437 HB2 -0.09 -0.10 -0.08 -0.04 1.64 1.33 3fiyA1 LEU 437 HB3 -0.04 0.20 -0.09 -0.04 1.64 1.67 3fiyA1 LEU 437 HG -0.06 -0.11 -0.30 -0.04 1.64 1.13 3fiyA1 LEU 437 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 3fiyA1 LEU 437 HD23 -0.03 0.05 -0.16 -0.04 0.89 0.70 3fiyA1 ASP 438 H -0.03 0.51 0.26 -0.55 8.40 8.59 3fiyA1 ASP 438 HA 0.09 -0.23 0.77 -0.75 4.63 4.50 3fiyA1 ASP 438 HB2 -0.13 0.00 0.19 -0.04 2.71 2.73 3fiyA1 ASP 438 HB3 0.19 0.12 0.11 -0.04 2.70 3.08 3fiyA1 ASN 439 H 0.16 0.12 0.23 -0.55 8.53 8.49 3fiyA1 ASN 439 HA 0.39 0.15 0.63 -0.75 4.76 5.18 3fiyA1 ASN 439 HB2 -0.00 0.22 0.14 -0.04 2.88 3.20 3fiyA1 ASN 439 HB3 0.02 0.08 -0.31 -0.04 2.79 2.54 3fiyA1 ASN 439 HD21 -0.29 -0.06 -0.09 -0.04 7.03 6.56 3fiyA1 ASN 439 HD22 -0.25 0.20 -0.09 -0.04 7.74 7.55 3fiyA1 PHE 440 H -0.00 0.52 0.26 -0.55 8.34 8.57 3fiyA1 PHE 440 HA -0.93 0.11 0.43 -0.75 4.62 3.48 3fiyA1 PHE 440 HB2 -0.45 0.02 0.10 -0.04 3.15 2.78 3fiyA1 PHE 440 HB3 -0.55 -0.06 0.25 -0.04 3.06 2.67 3fiyA1 PHE 440 HD2 -1.01 -0.04 -0.14 -0.04 7.28 6.05 3fiyA1 PHE 440 HE2 -0.04 -0.02 -0.27 -0.04 7.38 7.00 3fiyA1 PHE 440 HZ 0.28 0.13 -0.19 -0.04 7.32 7.50 3fiyA1 GLU 441 H -0.59 0.70 0.17 -0.55 8.60 8.33 3fiyA1 GLU 441 HA -0.52 0.07 0.57 -0.75 4.29 3.66 3fiyA1 GLU 441 HB2 -0.03 0.06 0.03 -0.04 2.09 2.11 3fiyA1 GLU 441 HB3 -0.18 0.12 0.13 -0.04 1.99 2.02 3fiyA1 GLU 441 HG2 0.14 -0.02 -0.05 -0.04 2.34 2.37 3fiyA1 GLU 441 HG3 0.04 -0.09 0.04 -0.04 2.34 2.29 3fiyA1 TRP 442 H -1.47 0.38 -0.34 -0.55 7.97 6.00 3fiyA1 TRP 442 HA -0.62 0.03 0.22 -0.75 4.62 3.50 3fiyA1 TRP 442 HB2 -0.16 0.07 -0.09 -0.04 3.23 3.01 3fiyA1 TRP 442 HB3 -0.63 0.04 0.11 -0.04 3.23 2.72 3fiyA1 TRP 442 HD1 -0.04 0.03 -0.18 -0.04 7.22 6.99 3fiyA1 TRP 442 HE1 -0.45 0.01 -0.09 -0.04 10.20 9.62 3fiyA1 TRP 442 HE3 -2.46 0.03 -0.03 -0.04 7.59 5.09 3fiyA1 TRP 442 HZ2 -0.61 -0.01 -0.05 -0.04 7.44 6.73 3fiyA1 TRP 442 HZ3 -1.82 -0.07 -0.07 -0.04 7.13 5.13 3fiyA1 TRP 442 HH2 -0.30 -0.04 0.00 -0.04 7.19 6.81 3fiyA1 ALA 443 H 0.51 0.13 0.17 -0.55 8.40 8.66 3fiyA1 ALA 443 HA 0.36 0.12 0.47 -0.75 4.34 4.53 3fiyA1 ALA 443 HB3 0.47 0.06 0.17 -0.04 1.41 2.07 3fiyA1 GLU 444 H 0.04 0.42 -0.20 -0.55 8.60 8.32 3fiyA1 GLU 444 HA 0.02 0.09 0.59 -0.75 4.29 4.24 3fiyA1 GLU 444 HB2 -0.06 0.19 0.06 -0.04 2.09 2.25 3fiyA1 GLU 444 HB3 -0.05 -0.10 0.01 -0.04 1.99 1.81 3fiyA1 GLU 444 HG2 0.12 -0.04 -0.01 -0.04 2.34 2.37 3fiyA1 GLU 444 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 3fiyA1 GLY 445 H -0.41 0.53 -0.54 -0.55 8.43 7.46 3fiyA1 GLY 445 HA2 -0.71 0.05 0.15 -0.51 4.01 2.98 3fiyA1 GLY 445 HA3 -0.15 0.11 0.34 -0.51 4.01 3.80 3fiyA1 TYR 446 H -0.06 0.20 0.13 -0.55 8.29 8.01 3fiyA1 TYR 446 HA -0.18 0.24 0.75 -0.75 4.56 4.61 3fiyA1 TYR 446 HB2 -0.16 0.03 0.09 -0.04 3.06 2.98 3fiyA1 TYR 446 HB3 -0.32 0.02 0.16 -0.04 2.98 2.79 3fiyA1 TYR 446 HD2 -0.54 0.07 -0.07 -0.04 7.15 6.56 3fiyA1 TYR 446 HE2 -0.24 -0.02 -0.03 -0.04 6.85 6.52 3fiyA1 SER 447 H -0.06 0.44 -0.38 -0.55 8.46 7.91 3fiyA1 SER 447 HA 0.03 0.10 0.53 -0.75 4.49 4.40 3fiyA1 SER 447 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.99 3fiyA1 SER 447 HB3 0.01 -0.03 0.07 -0.04 3.93 3.93 3fiyA1 LYS 448 H -0.04 0.20 -0.35 -0.55 8.42 7.68 3fiyA1 LYS 448 HA -0.08 0.15 0.85 -0.75 4.32 4.48 3fiyA1 LYS 448 HB2 0.00 -0.00 -0.00 -0.04 1.87 1.83 3fiyA1 LYS 448 HB3 -0.13 -0.07 -0.12 -0.04 1.79 1.43 3fiyA1 LYS 448 HG2 -0.07 -0.03 -0.38 -0.04 1.46 0.93 3fiyA1 LYS 448 HG3 -0.10 -0.01 -0.12 -0.04 1.46 1.19 3fiyA1 LYS 448 HD2 -0.26 -0.15 -0.24 -0.04 1.69 1.00 3fiyA1 LYS 448 HD3 -0.13 0.18 -0.11 -0.04 1.68 1.58 3fiyA1 LYS 448 HE2 -0.14 -0.04 -0.09 -0.04 2.99 2.68 3fiyA1 LYS 448 HE3 -0.14 0.22 -0.07 -0.04 2.99 2.96 3fiyA1 ARG 449 H -0.09 0.22 0.10 -0.55 8.46 8.14 3fiyA1 ARG 449 HA 0.11 0.10 1.02 -0.75 4.34 4.81 3fiyA1 ARG 449 HB2 0.04 0.10 0.29 -0.04 1.90 2.29 3fiyA1 ARG 449 HB3 0.06 -0.05 0.10 -0.04 1.80 1.88 3fiyA1 ARG 449 HG2 0.10 0.01 -0.00 -0.04 1.67 1.74 3fiyA1 ARG 449 HG3 0.07 0.05 -0.21 -0.04 1.67 1.55 3fiyA1 ARG 449 HD2 0.13 -0.01 0.11 -0.04 3.22 3.41 3fiyA1 ARG 449 HD3 0.03 -0.09 0.04 -0.04 3.22 3.15 3fiyA1 PHE 450 H 0.27 0.11 0.16 -0.55 8.34 8.32 3fiyA1 PHE 450 HA 0.04 0.37 0.84 -0.75 4.62 5.11 3fiyA1 PHE 450 HB2 0.19 -0.03 -0.08 -0.04 3.15 3.19 3fiyA1 PHE 450 HB3 0.26 0.03 -0.23 -0.04 3.06 3.08 3fiyA1 PHE 450 HD2 0.18 0.06 -0.29 -0.04 7.28 7.19 3fiyA1 PHE 450 HE2 -0.10 0.06 -0.21 -0.04 7.38 7.09 3fiyA1 PHE 450 HZ -0.75 0.01 -0.12 -0.04 7.32 6.43 3fiyA1 GLY 451 H 0.11 -0.08 -0.06 -0.55 8.43 7.84 3fiyA1 GLY 451 HA2 0.01 0.26 0.13 -0.51 4.01 3.90 3fiyA1 GLY 451 HA3 0.03 -0.06 -0.03 -0.51 4.01 3.44 3fiyA1 ILE 452 H 0.06 0.53 0.15 -0.55 8.25 8.44 3fiyA1 ILE 452 HA 0.16 0.04 0.72 -0.75 4.18 4.35 3fiyA1 ILE 452 HB 0.11 -0.14 0.00 -0.04 1.89 1.82 3fiyA1 ILE 452 HG12 0.05 0.18 0.15 -0.04 1.49 1.83 3fiyA1 ILE 452 HG13 0.07 0.03 -0.09 -0.04 1.21 1.17 3fiyA1 ILE 452 HG23 0.10 0.02 -0.11 -0.04 0.93 0.91 3fiyA1 ILE 452 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 3fiyA1 ILE 453 H 0.05 0.15 0.03 -0.55 8.25 7.94 3fiyA1 ILE 453 HA 0.07 0.06 0.98 -0.75 4.18 4.55 3fiyA1 ILE 453 HB 0.00 0.12 0.23 -0.04 1.89 2.21 3fiyA1 ILE 453 HG12 0.04 -0.05 -0.04 -0.04 1.49 1.40 3fiyA1 ILE 453 HG13 0.04 -0.03 -0.13 -0.04 1.21 1.04 3fiyA1 ILE 453 HG23 0.01 0.01 -0.27 -0.04 0.93 0.64 3fiyA1 ILE 453 HD13 0.01 0.02 -0.09 -0.04 0.88 0.77 3fiyA1 TYR 454 H 0.16 0.71 0.25 -0.55 8.29 8.85 3fiyA1 TYR 454 HA -0.02 -0.01 0.59 -0.75 4.56 4.36 3fiyA1 TYR 454 HB2 0.00 -0.05 0.00 -0.04 3.06 2.97 3fiyA1 TYR 454 HB3 -0.02 0.06 0.10 -0.04 2.98 3.08 3fiyA1 TYR 454 HD2 -0.02 -0.03 -0.27 -0.04 7.15 6.79 3fiyA1 TYR 454 HE2 -0.01 0.06 -0.19 -0.04 6.85 6.66 3fiyA1 VAL 455 H -0.67 0.14 0.18 -0.55 8.24 7.35 3fiyA1 VAL 455 HA -0.27 0.42 1.01 -0.75 4.13 4.54 3fiyA1 VAL 455 HB -0.92 -0.06 0.05 -0.04 2.12 1.15 3fiyA1 VAL 455 HG13 -0.69 0.00 -0.36 -0.04 0.97 -0.12 3fiyA1 VAL 455 HG23 -0.19 0.02 -0.16 -0.04 0.95 0.58 3fiyA1 ASP 456 H -0.19 0.72 0.11 -0.55 8.40 8.49 3fiyA1 ASP 456 HA -0.15 0.13 0.69 -0.75 4.63 4.55 3fiyA1 ASP 456 HB2 0.10 0.13 0.08 -0.04 2.71 2.98 3fiyA1 ASP 456 HB3 -0.04 -0.14 0.25 -0.04 2.70 2.73 3fiyA1 PHE 457 H -0.12 0.27 0.10 -0.55 8.34 8.04 3fiyA1 PHE 457 HA -0.12 0.17 0.35 -0.75 4.62 4.26 3fiyA1 PHE 457 HB2 -0.22 -0.01 0.07 -0.04 3.15 2.95 3fiyA1 PHE 457 HB3 -0.32 0.02 0.08 -0.04 3.06 2.80 3fiyA1 PHE 457 HD2 -0.20 0.12 -0.01 -0.04 7.28 7.14 3fiyA1 PHE 457 HE2 -0.02 -0.03 -0.16 -0.04 7.38 7.13 3fiyA1 PHE 457 HZ 0.06 -0.02 -0.59 -0.04 7.32 6.72 3fiyA1 GLU 458 H 0.01 -0.03 -0.39 -0.55 8.60 7.64 3fiyA1 GLU 458 HA 0.02 0.19 0.66 -0.75 4.29 4.41 3fiyA1 GLU 458 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 3fiyA1 GLU 458 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 3fiyA1 GLU 458 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 3fiyA1 GLU 458 HG3 0.04 -0.08 -0.02 -0.04 2.34 2.24 3fiyA1 THR 459 H -0.02 -0.03 -0.05 -0.55 8.28 7.63 3fiyA1 THR 459 HA -0.01 0.28 0.88 -0.75 4.39 4.79 3fiyA1 THR 459 HB -0.01 0.06 0.09 -0.04 4.32 4.43 3fiyA1 THR 459 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 3fiyA1 GLN 460 H -0.07 0.47 0.06 -0.55 8.47 8.38 3fiyA1 GLN 460 HA -0.11 0.04 0.21 -0.75 4.36 3.75 3fiyA1 GLN 460 HB2 -0.02 0.30 0.02 -0.04 2.15 2.41 3fiyA1 GLN 460 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 3fiyA1 GLN 460 HG2 0.00 -0.00 -0.38 -0.04 2.40 1.98 3fiyA1 GLN 460 HG3 0.02 -0.03 -0.16 -0.04 2.39 2.17 3fiyA1 GLN 460 HE21 0.12 0.34 -0.02 -0.04 6.97 7.38 3fiyA1 GLN 460 HE22 0.05 -0.01 -0.15 -0.04 7.69 7.53 3fiyA1 GLN 461 H -0.05 -0.09 -0.30 -0.55 8.47 7.49 3fiyA1 GLN 461 HA -0.03 0.11 0.47 -0.75 4.36 4.15 3fiyA1 GLN 461 HB2 -0.01 0.06 0.02 -0.04 2.15 2.19 3fiyA1 GLN 461 HB3 -0.00 -0.14 0.09 -0.04 2.02 1.92 3fiyA1 GLN 461 HG2 0.02 -0.06 -0.14 -0.04 2.40 2.17 3fiyA1 GLN 461 HG3 0.01 0.11 -0.49 -0.04 2.39 1.99 3fiyA1 GLN 461 HE21 -0.01 0.00 0.01 -0.04 6.97 6.94 3fiyA1 GLN 461 HE22 -0.01 -0.01 0.06 -0.04 7.69 7.68 3fiyA1 ARG 462 H -0.02 0.18 0.22 -0.55 8.46 8.28 3fiyA1 ARG 462 HA -0.02 0.36 1.01 -0.75 4.34 4.94 3fiyA1 ARG 462 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.93 3fiyA1 ARG 462 HB3 -0.01 -0.04 -0.09 -0.04 1.80 1.62 3fiyA1 ARG 462 HG2 -0.03 -0.05 -0.09 -0.04 1.67 1.46 3fiyA1 ARG 462 HG3 -0.07 0.02 -0.14 -0.04 1.67 1.44 3fiyA1 ARG 462 HD2 -0.04 0.30 -0.01 -0.04 3.22 3.43 3fiyA1 ARG 462 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 3fiyA1 THR 463 H 0.07 0.58 0.22 -0.55 8.28 8.61 3fiyA1 THR 463 HA 0.02 0.17 0.87 -0.75 4.39 4.69 3fiyA1 THR 463 HB 0.06 -0.12 0.04 -0.04 4.32 4.27 3fiyA1 THR 463 HG23 -0.02 0.08 -0.03 -0.04 1.22 1.21 3fiyA1 LEU 464 H 0.02 0.19 0.14 -0.55 8.37 8.17 3fiyA1 LEU 464 HA 0.05 0.04 0.61 -0.75 4.35 4.29 3fiyA1 LEU 464 HB2 0.03 -0.03 0.13 -0.04 1.64 1.73 3fiyA1 LEU 464 HB3 0.05 0.04 0.05 -0.04 1.64 1.74 3fiyA1 LEU 464 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 3fiyA1 LEU 464 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 3fiyA1 LEU 464 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 3fiyA1 LYS 465 H 0.08 0.54 0.50 -0.55 8.42 8.99 3fiyA1 LYS 465 HA 0.04 0.23 0.79 -0.75 4.32 4.63 3fiyA1 LYS 465 HB2 0.11 0.02 0.15 -0.04 1.87 2.11 3fiyA1 LYS 465 HB3 0.08 -0.15 0.18 -0.04 1.79 1.86 3fiyA1 LYS 465 HG2 0.12 -0.00 -0.06 -0.04 1.46 1.48 3fiyA1 LYS 465 HG3 0.13 -0.03 -0.24 -0.04 1.46 1.28 3fiyA1 LYS 465 HD2 0.14 0.14 -0.15 -0.04 1.69 1.78 3fiyA1 LYS 465 HD3 0.13 -0.09 -0.10 -0.04 1.68 1.58 3fiyA1 LYS 465 HE2 0.32 -0.06 -0.19 -0.04 2.99 3.02 3fiyA1 LYS 465 HE3 0.14 -0.08 -0.81 -0.04 2.99 2.20 3fiyA1 GLN 466 H 0.04 0.42 0.42 -0.55 8.47 8.80 3fiyA1 GLN 466 HA 0.07 0.15 0.43 -0.75 4.36 4.26 3fiyA1 GLN 466 HB2 0.03 0.05 0.24 -0.04 2.15 2.43 3fiyA1 GLN 466 HB3 0.03 -0.26 0.17 -0.04 2.02 1.92 3fiyA1 GLN 466 HG2 0.08 0.02 -0.15 -0.04 2.40 2.31 3fiyA1 GLN 466 HG3 0.06 0.09 0.04 -0.04 2.39 2.54 3fiyA1 GLN 466 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 3fiyA1 GLN 466 HE22 0.03 0.06 -0.05 -0.04 7.69 7.68 3fiyA1 SER 467 H 0.10 0.05 -0.14 -0.55 8.46 7.93 3fiyA1 SER 467 HA 0.21 0.06 0.39 -0.75 4.49 4.40 3fiyA1 SER 467 HB2 0.30 0.10 -0.02 -0.04 3.95 4.29 3fiyA1 SER 467 HB3 0.16 -0.06 0.03 -0.04 3.93 4.01 3fiyA1 ALA 468 H 0.14 0.26 -0.23 -0.55 8.40 8.02 3fiyA1 ALA 468 HA 0.18 0.08 0.50 -0.75 4.34 4.34 3fiyA1 ALA 468 HB3 0.09 0.09 0.12 -0.04 1.41 1.67 3fiyA1 GLN 469 H 0.13 0.35 -0.10 -0.55 8.47 8.30 3fiyA1 GLN 469 HA 0.05 0.12 0.47 -0.75 4.36 4.24 3fiyA1 GLN 469 HB2 0.11 0.05 0.15 -0.04 2.15 2.42 3fiyA1 GLN 469 HB3 0.06 0.01 0.04 -0.04 2.02 2.09 3fiyA1 GLN 469 HG2 0.04 0.04 -0.01 -0.04 2.40 2.43 3fiyA1 GLN 469 HG3 0.06 0.09 -0.03 -0.04 2.39 2.47 3fiyA1 GLN 469 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.87 3fiyA1 GLN 469 HE22 0.02 0.04 -0.02 -0.04 7.69 7.68 3fiyA1 TRP 470 H 0.33 0.49 -0.11 -0.55 7.97 8.12 3fiyA1 TRP 470 HA 0.00 0.05 0.44 -0.75 4.62 4.35 3fiyA1 TRP 470 HB2 0.05 -0.03 0.08 -0.04 3.23 3.28 3fiyA1 TRP 470 HB3 0.07 0.04 0.17 -0.04 3.23 3.48 3fiyA1 TRP 470 HD1 0.03 -0.01 0.00 -0.04 7.22 7.20 3fiyA1 TRP 470 HE1 0.04 -0.00 -0.02 -0.04 10.20 10.18 3fiyA1 TRP 470 HE3 0.07 0.13 -0.10 -0.04 7.59 7.65 3fiyA1 TRP 470 HZ2 0.09 -0.01 -0.04 -0.04 7.44 7.44 3fiyA1 TRP 470 HZ3 0.05 0.02 -0.09 -0.04 7.13 7.06 3fiyA1 TRP 470 HH2 0.16 0.06 -0.31 -0.04 7.19 7.06 3fiyA1 TYR 471 H 0.41 0.54 -0.14 -0.55 8.29 8.56 3fiyA1 TYR 471 HA -0.42 -0.02 0.41 -0.75 4.56 3.78 3fiyA1 TYR 471 HB2 0.11 0.03 0.16 -0.04 3.06 3.32 3fiyA1 TYR 471 HB3 -0.01 0.10 0.14 -0.04 2.98 3.16 3fiyA1 TYR 471 HD2 -0.12 -0.03 -0.02 -0.04 7.15 6.94 3fiyA1 TYR 471 HE2 0.08 0.03 -0.07 -0.04 6.85 6.86 3fiyA1 ARG 472 H -0.01 0.46 -0.21 -0.55 8.46 8.15 3fiyA1 ARG 472 HA -0.26 0.25 0.52 -0.75 4.34 4.10 3fiyA1 ARG 472 HB2 -0.06 -0.02 0.21 -0.04 1.90 1.99 3fiyA1 ARG 472 HB3 -0.06 0.06 0.22 -0.04 1.80 1.98 3fiyA1 ARG 472 HG2 -0.11 -0.09 -0.18 -0.04 1.67 1.25 3fiyA1 ARG 472 HG3 -0.13 0.11 0.04 -0.04 1.67 1.66 3fiyA1 ARG 472 HD2 -0.06 -0.04 0.03 -0.04 3.22 3.12 3fiyA1 ARG 472 HD3 -0.05 0.23 0.17 -0.04 3.22 3.53 3fiyA1 ASP 473 H -0.23 0.33 -0.28 -0.55 8.40 7.67 3fiyA1 ASP 473 HA -0.23 0.04 0.41 -0.75 4.63 4.10 3fiyA1 ASP 473 HB2 -0.38 0.15 0.18 -0.04 2.71 2.61 3fiyA1 ASP 473 HB3 -0.26 -0.06 0.02 -0.04 2.70 2.36 3fiyA1 VAL 474 H -0.69 0.35 -0.15 -0.55 8.24 7.21 3fiyA1 VAL 474 HA -0.60 0.18 0.42 -0.75 4.13 3.38 3fiyA1 VAL 474 HB -0.95 0.13 0.16 -0.04 2.12 1.42 3fiyA1 VAL 474 HG13 -1.11 -0.02 -0.26 -0.04 0.97 -0.46 3fiyA1 VAL 474 HG23 -1.46 0.02 -0.03 -0.04 0.95 -0.56 3fiyA1 ILE 475 H -0.82 0.61 -0.09 -0.55 8.25 7.40 3fiyA1 ILE 475 HA -1.27 -0.03 0.43 -0.75 4.18 2.56 3fiyA1 ILE 475 HB -0.46 0.20 0.20 -0.04 1.89 1.79 3fiyA1 ILE 475 HG12 -0.94 -0.13 0.03 -0.04 1.49 0.41 3fiyA1 ILE 475 HG13 -1.28 0.12 0.08 -0.04 1.21 0.08 3fiyA1 ILE 475 HG23 -0.16 0.04 -0.03 -0.04 0.93 0.74 3fiyA1 ILE 475 HD13 -0.48 0.02 -0.18 -0.04 0.88 0.19 3fiyA1 ALA 476 H -0.33 0.51 -0.09 -0.55 8.40 7.94 3fiyA1 ALA 476 HA -0.13 0.06 0.45 -0.75 4.34 3.97 3fiyA1 ALA 476 HB3 -0.14 -0.01 0.11 -0.04 1.41 1.33 3fiyA1 ASN 477 H -0.27 0.42 -0.28 -0.55 8.53 7.85 3fiyA1 ASN 477 HA -0.08 0.03 0.60 -0.75 4.76 4.56 3fiyA1 ASN 477 HB2 -0.17 -0.05 0.06 -0.04 2.88 2.68 3fiyA1 ASN 477 HB3 -0.21 0.19 0.08 -0.04 2.79 2.81 3fiyA1 ASN 477 HD21 -0.04 -0.09 -0.19 -0.04 7.03 6.66 3fiyA1 ASN 477 HD22 -0.10 0.21 -0.48 -0.04 7.74 7.33 3fiyA1 ASN 478 H -0.21 0.25 -0.41 -0.55 8.53 7.62 3fiyA1 ASN 478 HA 0.15 0.01 0.36 -0.75 4.76 4.53 3fiyA1 ASN 478 HB2 0.11 0.04 -0.10 -0.04 2.88 2.89 3fiyA1 ASN 478 HB3 0.12 0.07 0.17 -0.04 2.79 3.11 3fiyA1 ASN 478 HD21 0.21 0.19 -0.41 -0.04 7.03 6.99 3fiyA1 ASN 478 HD22 0.15 -0.04 -0.06 -0.04 7.74 7.74 3fiyA1 GLY 479 H -0.25 0.51 -0.02 -0.55 8.43 8.12 3fiyA1 GLY 479 HA2 0.32 -0.05 0.28 -0.51 4.01 4.05 3fiyA1 GLY 479 HA3 0.20 0.19 0.50 -0.51 4.01 4.39 3fiyA1 LEU 480 H 0.14 0.17 0.07 -0.55 8.37 8.21 3fiyA1 LEU 480 HA -0.13 0.03 0.47 -0.75 4.35 3.97 3fiyA1 LEU 480 HB2 0.10 0.07 0.03 -0.04 1.64 1.80 3fiyA1 LEU 480 HB3 0.13 -0.04 0.02 -0.04 1.64 1.71 3fiyA1 LEU 480 HG 0.22 0.03 -0.03 -0.04 1.64 1.81 3fiyA1 LEU 480 HD13 0.22 -0.01 -0.01 -0.04 0.93 1.09 3fiyA1 LEU 480 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.00 3fiyA1 GLU 481 H -0.03 0.05 0.04 -0.55 8.60 8.11 3fiyA1 GLU 481 HA -0.05 0.13 0.10 -0.75 4.29 3.72 3fiyA1 GLU 481 HB2 0.08 -0.06 0.06 -0.04 2.09 2.13 3fiyA1 GLU 481 HB3 0.04 0.02 0.03 -0.04 1.99 2.03 3fiyA1 GLU 481 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 3fiyA1 GLU 481 HG3 -0.03 0.02 0.02 -0.04 2.34 2.32