============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 13 1.000 29.087 -0.917 -0.996 -99.200 -91.000 TRP 15 1.040 21.264 4.225 -5.682 -99.200 -91.000 TRP6 15 1.020 21.750 2.595 -7.301 -99.200 -91.000 TYR 30 0.840 41.360 4.263 -18.756 -99.200 -91.000 TYR 34 0.840 44.113 -1.081 -16.227 -99.200 -91.000 TYR 37 0.840 32.817 -4.139 -19.103 -99.200 -91.000 PHE 45 1.000 45.146 -10.205 -24.749 -99.200 -91.000 PHE 47 1.000 37.169 -4.820 -23.163 -99.200 -91.000 TYR 49 0.840 36.932 0.657 -21.606 -99.200 -91.000 HIS 51 0.900 39.685 11.398 -21.557 -99.200 -91.000 PHE 53 1.000 34.484 2.848 -26.640 -99.200 -91.000 PHE 54 1.000 35.112 5.825 -20.844 -99.200 -91.000 TRP 56 1.040 30.912 6.794 -31.360 -99.200 -91.000 TRP6 56 1.020 31.309 4.466 -31.334 -99.200 -91.000 TRP 63 1.040 23.869 13.145 -23.961 -99.200 -91.000 TRP6 63 1.020 24.701 13.693 -21.834 -99.200 -91.000 TRP 67 1.040 18.353 7.393 -18.280 -99.200 -91.000 TRP6 67 1.020 17.481 7.281 -20.460 -99.200 -91.000 HIS 68 0.900 26.126 9.063 -18.978 -99.200 -91.000 PHE 82 1.000 29.049 3.861 -15.686 -99.200 -91.000 PHE 90 1.000 13.527 -2.674 -29.662 -99.200 -91.000 PHE 106 1.000 30.650 1.721 -21.650 -99.200 -91.000 HIS 110 0.900 37.035 -3.486 -6.383 -99.200 -91.000 TRP 136 1.040 7.117 2.137 -19.987 -99.200 -91.000 TRP6 136 1.020 6.741 2.420 -17.682 -99.200 -91.000 TYR 140 0.840 19.495 -6.804 -20.764 -99.200 -91.000 TYR 155 0.840 33.256 -12.780 -27.866 -99.200 -91.000 HIS 157 0.900 38.674 -14.026 -31.708 -99.200 -91.000 TRP 162 1.040 49.010 -15.884 -37.140 -99.200 -91.000 TRP6 162 1.020 50.939 -16.957 -36.299 -99.200 -91.000 HIS 166 0.900 53.346 -17.722 -32.071 -99.200 -91.000 PHE 170 1.000 43.694 -13.760 -30.676 -99.200 -91.000 HIS 172 0.900 46.392 -21.193 -27.972 -99.200 -91.000 TYR 186 0.840 45.461 -15.906 -40.675 -99.200 -91.000 TYR 213 0.840 16.065 3.089 -42.040 -99.200 -91.000 TYR 215 0.840 22.120 -5.854 -45.917 -99.200 -91.000 PHE 219 1.000 20.080 -8.536 -41.283 -99.200 -91.000 PHE 225 1.000 21.182 3.445 -36.645 -99.200 -91.000 PHE 230 1.000 23.609 5.783 -40.856 -99.200 -91.000 HIS 232 0.900 27.281 9.961 -31.331 -99.200 -91.000 TRP 233 1.040 24.830 5.569 -32.456 -99.200 -91.000 TRP6 233 1.020 26.322 4.994 -30.720 -99.200 -91.000 HIS 237 0.900 33.024 13.218 -29.726 -99.200 -91.000 TYR 249 0.840 37.040 3.293 -45.037 -99.200 -91.000 TYR 261 0.840 27.236 1.991 -44.356 -99.200 -91.000 PHE 262 1.000 33.933 -1.134 -45.280 -99.200 -91.000 TYR 264 0.840 36.999 -0.447 -39.617 -99.200 -91.000 TYR 265 0.840 32.674 -1.024 -31.844 -99.200 -91.000 PHE 269 1.000 41.166 -6.703 -25.764 -99.200 -91.000 HIS 277 0.900 54.410 -7.084 -29.819 -99.200 -91.000 TYR 284 0.840 35.583 -4.795 -30.740 -99.200 -91.000 PHE 286 1.000 27.928 0.363 -34.656 -99.200 -91.000 TYR 287 0.840 24.287 -1.134 -36.869 -99.200 -91.000 TYR 288 0.840 27.305 -6.115 -42.752 -99.200 -91.000 PHE 293 1.000 18.344 -6.177 -50.692 -99.200 -91.000 TYR 298 0.840 24.342 -10.581 -49.653 -99.200 -91.000 PHE 316 1.000 41.935 3.891 -40.023 -99.200 -91.000 PHE 321 1.000 37.554 -5.608 -39.323 -99.200 -91.000 TYR 331 0.840 24.520 -15.434 -46.785 -99.200 -91.000 PHE 332 1.000 31.145 -11.042 -43.417 -99.200 -91.000 PHE 338 1.000 36.347 -11.853 -40.341 -99.200 -91.000 PHE 344 1.000 30.436 -19.922 -27.264 -99.200 -91.000 TYR 347 0.840 22.929 -9.390 -29.648 -99.200 -91.000 TYR 348 0.840 20.282 -12.262 -21.978 -99.200 -91.000 PHE 350 1.000 15.123 -6.814 -17.879 -99.200 -91.000 TYR 352 0.840 7.818 -6.548 -27.464 -99.200 -91.000 PHE 355 1.000 6.852 -16.606 -32.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iylC1 ASP 71 HA 0.00 -0.04 0.18 -0.75 4.63 4.03 1iylC1 ASP 71 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1iylC1 ASP 71 HB3 0.00 -0.06 0.08 -0.04 2.70 2.68 1iylC1 VAL 72 H 0.01 0.15 0.06 -0.55 8.24 7.90 1iylC1 VAL 72 HA 0.01 0.25 1.02 -0.75 4.13 4.64 1iylC1 VAL 72 HB 0.01 0.05 0.00 -0.04 2.12 2.14 1iylC1 VAL 72 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1iylC1 VAL 72 HG23 0.01 -0.02 -0.00 -0.04 0.95 0.90 1iylC1 PRO 73 HA 0.01 -0.04 0.43 -0.51 4.44 4.33 1iylC1 PRO 73 HB2 0.01 0.10 0.09 -0.04 2.28 2.44 1iylC1 PRO 73 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 1iylC1 PRO 73 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1iylC1 PRO 73 HG3 0.01 0.04 0.04 -0.04 2.03 2.09 1iylC1 PRO 73 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1iylC1 PRO 73 HD3 0.01 0.29 0.19 -0.04 3.65 4.09 1iylC1 ASN 74 H 0.01 0.12 0.20 -0.55 8.53 8.31 1iylC1 ASN 74 HA 0.01 0.15 0.60 -0.75 4.76 4.77 1iylC1 ASN 74 HB2 0.01 -0.01 0.13 -0.04 2.88 2.96 1iylC1 ASN 74 HB3 0.01 0.04 0.11 -0.04 2.79 2.90 1iylC1 ASN 74 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1iylC1 ASN 74 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1iylC1 ASP 75 H 0.01 -0.06 -0.20 -0.55 8.40 7.61 1iylC1 ASP 75 HA 0.01 0.15 0.60 -0.75 4.63 4.65 1iylC1 ASP 75 HB2 0.02 -0.11 0.08 -0.04 2.71 2.66 1iylC1 ASP 75 HB3 0.02 0.08 -0.09 -0.04 2.70 2.66 1iylC1 PRO 76 HA 0.01 0.01 0.38 -0.51 4.44 4.33 1iylC1 PRO 76 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 1iylC1 PRO 76 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1iylC1 PRO 76 HG2 0.01 -0.01 0.07 -0.04 2.03 2.07 1iylC1 PRO 76 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1iylC1 PRO 76 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 1iylC1 PRO 76 HD3 0.01 0.22 0.32 -0.04 3.65 4.16 1iylC1 LEU 77 H 0.01 0.04 0.14 -0.55 8.37 8.02 1iylC1 LEU 77 HA 0.02 0.07 0.38 -0.75 4.35 4.07 1iylC1 LEU 77 HB2 0.01 -0.09 0.12 -0.04 1.64 1.65 1iylC1 LEU 77 HB3 0.02 0.11 -0.03 -0.04 1.64 1.69 1iylC1 LEU 77 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1iylC1 LEU 77 HD13 0.02 0.01 0.05 -0.04 0.93 0.96 1iylC1 LEU 77 HD23 0.01 0.01 0.05 -0.04 0.89 0.93 1iylC1 PRO 78 HA 0.03 0.04 0.53 -0.51 4.44 4.53 1iylC1 PRO 78 HB2 0.04 0.06 0.03 -0.04 2.28 2.37 1iylC1 PRO 78 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 1iylC1 PRO 78 HG2 0.04 0.00 0.05 -0.04 2.03 2.08 1iylC1 PRO 78 HG3 0.05 0.00 0.06 -0.04 2.03 2.10 1iylC1 PRO 78 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 1iylC1 PRO 78 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1iylC1 LEU 79 H 0.02 0.07 0.15 -0.55 8.37 8.07 1iylC1 LEU 79 HA 0.01 0.12 0.62 -0.75 4.35 4.35 1iylC1 LEU 79 HB2 0.01 -0.01 0.11 -0.04 1.64 1.72 1iylC1 LEU 79 HB3 0.01 -0.00 0.09 -0.04 1.64 1.69 1iylC1 LEU 79 HG 0.01 0.10 -0.11 -0.04 1.64 1.61 1iylC1 LEU 79 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 1iylC1 LEU 79 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1iylC1 ILE 80 H 0.00 0.06 0.13 -0.55 8.25 7.90 1iylC1 ILE 80 HA 0.00 0.05 0.35 -0.75 4.18 3.83 1iylC1 ILE 80 HB -0.02 0.04 -0.02 -0.04 1.89 1.85 1iylC1 ILE 80 HG12 -0.01 -0.04 0.11 -0.04 1.49 1.51 1iylC1 ILE 80 HG13 -0.02 0.00 -0.03 -0.04 1.21 1.12 1iylC1 ILE 80 HG23 -0.00 0.00 0.07 -0.04 0.93 0.96 1iylC1 ILE 80 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 1iylC1 SER 81 H -0.02 0.15 0.21 -0.55 8.46 8.25 1iylC1 SER 81 HA -0.04 0.22 1.09 -0.75 4.49 5.01 1iylC1 SER 81 HB2 0.02 0.12 -0.01 -0.04 3.95 4.04 1iylC1 SER 81 HB3 -0.01 0.08 0.14 -0.04 3.93 4.11 1iylC1 ASP 82 H -0.21 0.19 0.19 -0.55 8.40 8.02 1iylC1 ASP 82 HA -0.29 0.12 0.62 -0.75 4.63 4.32 1iylC1 ASP 82 HB2 -0.68 0.04 0.15 -0.04 2.71 2.18 1iylC1 ASP 82 HB3 -0.89 -0.05 0.12 -0.04 2.70 1.83 1iylC1 PHE 83 H -0.13 0.10 -0.13 -0.55 8.34 7.62 1iylC1 PHE 83 HA -0.09 0.11 1.14 -0.75 4.62 5.03 1iylC1 PHE 83 HB2 -0.21 -0.04 -0.05 -0.04 3.15 2.81 1iylC1 PHE 83 HB3 -0.17 0.21 0.11 -0.04 3.06 3.17 1iylC1 PHE 83 HD2 -0.09 0.04 -0.13 -0.04 7.28 7.06 1iylC1 PHE 83 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.25 1iylC1 PHE 83 HZ -0.04 0.04 -0.04 -0.04 7.32 7.25 1iylC1 GLU 84 H 0.01 0.40 0.19 -0.55 8.60 8.65 1iylC1 GLU 84 HA -0.12 0.19 0.85 -0.75 4.29 4.45 1iylC1 GLU 84 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 1iylC1 GLU 84 HB3 -0.01 -0.02 -0.19 -0.04 1.99 1.74 1iylC1 GLU 84 HG2 0.01 -0.16 -0.21 -0.04 2.34 1.94 1iylC1 GLU 84 HG3 0.05 0.26 -0.50 -0.04 2.34 2.11 1iylC1 TRP 85 H 0.09 0.14 0.14 -0.55 7.97 7.79 1iylC1 TRP 85 HA 0.05 0.21 0.64 -0.75 4.62 4.77 1iylC1 TRP 85 HB2 0.03 -0.02 0.10 -0.04 3.23 3.30 1iylC1 TRP 85 HB3 0.03 0.01 -0.01 -0.04 3.23 3.23 1iylC1 TRP 85 HD1 0.03 -0.01 0.04 -0.04 7.22 7.24 1iylC1 TRP 85 HE1 0.02 0.02 -0.04 -0.04 10.20 10.17 1iylC1 TRP 85 HE3 0.02 0.08 0.06 -0.04 7.59 7.71 1iylC1 TRP 85 HZ2 0.01 0.00 -0.11 -0.04 7.44 7.30 1iylC1 TRP 85 HZ3 -0.02 0.00 -0.14 -0.04 7.13 6.94 1iylC1 TRP 85 HH2 -0.02 -0.02 -0.26 -0.04 7.19 6.85 1iylC1 SER 86 H 0.27 0.47 0.03 -0.55 8.46 8.68 1iylC1 SER 86 HA 0.14 0.16 0.76 -0.75 4.49 4.80 1iylC1 SER 86 HB2 0.08 0.02 -0.30 -0.04 3.95 3.72 1iylC1 SER 86 HB3 0.11 -0.09 -0.13 -0.04 3.93 3.77 1iylC1 THR 87 H 0.13 0.17 0.01 -0.55 8.28 8.04 1iylC1 THR 87 HA 0.17 0.12 0.58 -0.75 4.39 4.50 1iylC1 THR 87 HB 0.08 -0.05 0.10 -0.04 4.32 4.41 1iylC1 THR 87 HG23 0.09 0.02 -0.28 -0.04 1.22 1.01 1iylC1 LEU 88 H 0.22 0.48 0.30 -0.55 8.37 8.82 1iylC1 LEU 88 HA 0.08 -0.02 0.46 -0.75 4.35 4.12 1iylC1 LEU 88 HB2 0.17 0.04 0.01 -0.04 1.64 1.81 1iylC1 LEU 88 HB3 0.27 0.15 0.07 -0.04 1.64 2.08 1iylC1 LEU 88 HG -0.07 -0.09 -0.37 -0.04 1.64 1.07 1iylC1 LEU 88 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 1iylC1 LEU 88 HD23 -0.35 0.01 -0.09 -0.04 0.89 0.41 1iylC1 ASP 89 H 0.04 0.14 0.11 -0.55 8.40 8.14 1iylC1 ASP 89 HA 0.13 0.23 0.88 -0.75 4.63 5.12 1iylC1 ASP 89 HB2 0.06 0.13 0.03 -0.04 2.71 2.89 1iylC1 ASP 89 HB3 0.03 -0.04 0.24 -0.04 2.70 2.89 1iylC1 ILE 90 H 0.10 0.33 0.01 -0.55 8.25 8.13 1iylC1 ILE 90 HA -0.13 0.08 0.22 -0.75 4.18 3.59 1iylC1 ILE 90 HB -0.27 -0.01 0.06 -0.04 1.89 1.63 1iylC1 ILE 90 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.36 1iylC1 ILE 90 HG13 -0.14 -0.01 -0.35 -0.04 1.21 0.67 1iylC1 ILE 90 HG23 -0.28 0.03 -0.08 -0.04 0.93 0.56 1iylC1 ILE 90 HD13 -0.27 0.02 -0.17 -0.04 0.88 0.42 1iylC1 ASP 91 H 0.00 0.04 -0.63 -0.55 8.40 7.26 1iylC1 ASP 91 HA -0.05 0.20 0.66 -0.75 4.63 4.68 1iylC1 ASP 91 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.65 1iylC1 ASP 91 HB3 -0.00 0.01 0.03 -0.04 2.70 2.69 1iylC1 ASP 92 H -0.02 0.45 -0.18 -0.55 8.40 8.10 1iylC1 ASP 92 HA -0.02 0.17 0.81 -0.75 4.63 4.84 1iylC1 ASP 92 HB2 0.00 0.07 0.08 -0.04 2.71 2.82 1iylC1 ASP 92 HB3 -0.01 0.12 0.26 -0.04 2.70 3.03 1iylC1 ASN 93 H -0.03 0.27 0.11 -0.55 8.53 8.34 1iylC1 ASN 93 HA -0.03 0.08 0.26 -0.75 4.76 4.32 1iylC1 ASN 93 HB2 -0.03 -0.01 0.15 -0.04 2.88 2.95 1iylC1 ASN 93 HB3 -0.02 0.04 -0.06 -0.04 2.79 2.71 1iylC1 ASN 93 HD21 -0.09 0.02 0.01 -0.04 7.03 6.94 1iylC1 ASN 93 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 1iylC1 LEU 94 H -0.01 0.06 -0.32 -0.55 8.37 7.54 1iylC1 LEU 94 HA -0.01 0.11 0.43 -0.75 4.35 4.13 1iylC1 LEU 94 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.64 1iylC1 LEU 94 HB3 -0.01 0.07 -0.04 -0.04 1.64 1.62 1iylC1 LEU 94 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 1iylC1 LEU 94 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1iylC1 LEU 94 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 1iylC1 GLN 95 H -0.02 0.14 0.02 -0.55 8.47 8.06 1iylC1 GLN 95 HA -0.04 0.05 0.41 -0.75 4.36 4.03 1iylC1 GLN 95 HB2 -0.04 0.23 0.09 -0.04 2.15 2.38 1iylC1 GLN 95 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.96 1iylC1 GLN 95 HG2 -0.01 0.02 0.06 -0.04 2.40 2.43 1iylC1 GLN 95 HG3 -0.01 -0.04 0.13 -0.04 2.39 2.44 1iylC1 GLN 95 HE21 0.03 0.10 0.09 -0.04 6.97 7.15 1iylC1 GLN 95 HE22 0.01 -0.01 0.11 -0.04 7.69 7.76 1iylC1 LEU 96 H -0.05 0.49 -0.50 -0.55 8.37 7.77 1iylC1 LEU 96 HA -0.25 0.01 0.33 -0.75 4.35 3.69 1iylC1 LEU 96 HB2 -0.03 0.08 -0.19 -0.04 1.64 1.46 1iylC1 LEU 96 HB3 0.07 0.11 -0.06 -0.04 1.64 1.71 1iylC1 LEU 96 HG 0.08 -0.06 -0.09 -0.04 1.64 1.53 1iylC1 LEU 96 HD13 -0.39 -0.02 0.05 -0.04 0.93 0.53 1iylC1 LEU 96 HD23 0.19 0.05 -0.06 -0.04 0.89 1.03 1iylC1 ASP 97 H -0.01 0.49 -0.14 -0.55 8.40 8.19 1iylC1 ASP 97 HA 0.03 0.04 0.50 -0.75 4.63 4.45 1iylC1 ASP 97 HB2 -0.00 0.17 0.19 -0.04 2.71 3.02 1iylC1 ASP 97 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 1iylC1 GLU 98 H -0.03 0.34 -0.25 -0.55 8.60 8.11 1iylC1 GLU 98 HA 0.01 0.02 0.37 -0.75 4.29 3.93 1iylC1 GLU 98 HB2 -0.06 0.26 0.25 -0.04 2.09 2.50 1iylC1 GLU 98 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.88 1iylC1 GLU 98 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.30 1iylC1 GLU 98 HG3 -0.02 -0.01 -0.14 -0.04 2.34 2.14 1iylC1 LEU 99 H -0.17 0.59 -0.16 -0.55 8.37 8.09 1iylC1 LEU 99 HA -0.27 0.01 0.34 -0.75 4.35 3.68 1iylC1 LEU 99 HB2 -0.50 0.02 0.05 -0.04 1.64 1.16 1iylC1 LEU 99 HB3 -0.55 0.10 0.12 -0.04 1.64 1.26 1iylC1 LEU 99 HG -0.72 -0.01 -0.22 -0.04 1.64 0.65 1iylC1 LEU 99 HD13 -1.00 -0.01 -0.06 -0.04 0.93 -0.18 1iylC1 LEU 99 HD23 -1.10 -0.00 -0.07 -0.04 0.89 -0.32 1iylC1 TYR 100 H -0.03 0.57 -0.12 -0.55 8.29 8.16 1iylC1 TYR 100 HA 0.15 -0.03 0.29 -0.75 4.56 4.21 1iylC1 TYR 100 HB2 0.07 0.07 0.11 -0.04 3.06 3.28 1iylC1 TYR 100 HB3 0.02 0.08 0.15 -0.04 2.98 3.19 1iylC1 TYR 100 HD2 0.16 -0.02 -0.34 -0.04 7.15 6.91 1iylC1 TYR 100 HE2 0.01 0.32 -0.08 -0.04 6.85 7.06 1iylC1 LYS 101 H 0.19 0.69 -0.27 -0.55 8.42 8.48 1iylC1 LYS 101 HA 0.27 0.01 0.42 -0.75 4.32 4.26 1iylC1 LYS 101 HB2 0.12 0.05 0.10 -0.04 1.87 2.09 1iylC1 LYS 101 HB3 0.10 0.10 0.08 -0.04 1.79 2.03 1iylC1 LYS 101 HG2 0.11 -0.02 -0.06 -0.04 1.46 1.44 1iylC1 LYS 101 HG3 0.16 -0.04 0.04 -0.04 1.46 1.58 1iylC1 LYS 101 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 1iylC1 LYS 101 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.65 1iylC1 LYS 101 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1iylC1 LYS 101 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 1iylC1 LEU 102 H 0.05 0.51 -0.13 -0.55 8.37 8.26 1iylC1 LEU 102 HA 0.12 0.01 0.40 -0.75 4.35 4.13 1iylC1 LEU 102 HB2 0.06 0.06 0.02 -0.04 1.64 1.73 1iylC1 LEU 102 HB3 -0.02 0.12 0.11 -0.04 1.64 1.82 1iylC1 LEU 102 HG 0.08 -0.02 -0.56 -0.04 1.64 1.10 1iylC1 LEU 102 HD13 0.13 0.02 -0.33 -0.04 0.93 0.71 1iylC1 LEU 102 HD23 0.06 -0.03 -0.39 -0.04 0.89 0.49 1iylC1 LEU 103 H 0.01 0.56 -0.11 -0.55 8.37 8.28 1iylC1 LEU 103 HA 0.14 -0.01 0.28 -0.75 4.35 4.01 1iylC1 LEU 103 HB2 -0.13 0.14 0.01 -0.04 1.64 1.61 1iylC1 LEU 103 HB3 -0.00 0.02 -0.13 -0.04 1.64 1.48 1iylC1 LEU 103 HG -0.41 -0.04 -0.09 -0.04 1.64 1.05 1iylC1 LEU 103 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.67 1iylC1 LEU 103 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 1iylC1 TYR 104 H 0.22 0.44 -0.26 -0.55 8.29 8.13 1iylC1 TYR 104 HA 0.17 0.06 0.52 -0.75 4.56 4.56 1iylC1 TYR 104 HB2 -0.06 -0.01 0.08 -0.04 3.06 3.03 1iylC1 TYR 104 HB3 0.12 0.06 0.14 -0.04 2.98 3.25 1iylC1 TYR 104 HD2 0.12 0.06 -0.15 -0.04 7.15 7.14 1iylC1 TYR 104 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.83 1iylC1 ASP 105 H 0.22 0.33 -0.30 -0.55 8.40 8.10 1iylC1 ASP 105 HA -0.03 0.18 0.85 -0.75 4.63 4.88 1iylC1 ASP 105 HB2 0.13 0.08 0.13 -0.04 2.71 3.01 1iylC1 ASP 105 HB3 0.06 -0.11 0.10 -0.04 2.70 2.70 1iylC1 ASN 106 H 0.11 0.39 -0.09 -0.55 8.53 8.40 1iylC1 ASN 106 HA 0.02 0.19 0.78 -0.75 4.76 4.99 1iylC1 ASN 106 HB2 0.03 0.12 0.23 -0.04 2.88 3.23 1iylC1 ASN 106 HB3 -0.07 -0.10 0.29 -0.04 2.79 2.88 1iylC1 ASN 106 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 1iylC1 ASN 106 HD22 0.06 0.38 0.05 -0.04 7.74 8.19 1iylC1 TYR 107 H 0.22 0.39 -0.03 -0.55 8.29 8.33 1iylC1 TYR 107 HA 0.08 0.12 1.11 -0.75 4.56 5.12 1iylC1 TYR 107 HB2 0.12 -0.07 -0.12 -0.04 3.06 2.95 1iylC1 TYR 107 HB3 0.20 0.17 -0.10 -0.04 2.98 3.20 1iylC1 TYR 107 HD2 -0.06 0.05 -0.10 -0.04 7.15 7.00 1iylC1 TYR 107 HE2 -0.19 0.17 -0.07 -0.04 6.85 6.71 1iylC1 VAL 108 H -1.01 0.13 0.13 -0.55 8.24 6.93 1iylC1 VAL 108 HA -0.26 -0.03 0.28 -0.75 4.13 3.36 1iylC1 VAL 108 HB -0.05 0.06 0.21 -0.04 2.12 2.29 1iylC1 VAL 108 HG13 0.24 -0.00 -0.13 -0.04 0.97 1.04 1iylC1 VAL 108 HG23 -1.15 -0.01 0.06 -0.04 0.95 -0.18 1iylC1 GLU 109 H -0.02 0.03 -0.11 -0.55 8.60 7.96 1iylC1 GLU 109 HA 0.03 0.11 0.34 -0.75 4.29 4.02 1iylC1 GLU 109 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 1iylC1 GLU 109 HB3 0.01 -0.05 0.04 -0.04 1.99 1.96 1iylC1 GLU 109 HG2 0.01 0.15 -0.21 -0.04 2.34 2.25 1iylC1 GLU 109 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.32 1iylC1 ASP 110 H -0.02 0.16 0.24 -0.55 8.40 8.24 1iylC1 ASP 110 HA -0.04 0.12 0.46 -0.75 4.63 4.40 1iylC1 ASP 110 HB2 -0.17 -0.00 0.08 -0.04 2.71 2.58 1iylC1 ASP 110 HB3 -0.21 0.27 0.15 -0.04 2.70 2.88 1iylC1 ILE 111 H 0.00 0.12 0.12 -0.55 8.25 7.94 1iylC1 ILE 111 HA 0.06 0.08 0.28 -0.75 4.18 3.84 1iylC1 ILE 111 HB 0.07 -0.05 0.11 -0.04 1.89 1.99 1iylC1 ILE 111 HG12 0.05 0.02 -0.05 -0.04 1.49 1.47 1iylC1 ILE 111 HG13 0.05 0.08 -0.36 -0.04 1.21 0.94 1iylC1 ILE 111 HG23 0.04 0.01 -0.02 -0.04 0.93 0.92 1iylC1 ILE 111 HD13 0.07 -0.01 0.03 -0.04 0.88 0.93 1iylC1 ASP 112 H 0.08 -0.05 -0.33 -0.55 8.40 7.56 1iylC1 ASP 112 HA 0.02 0.25 0.88 -0.75 4.63 5.03 1iylC1 ASP 112 HB2 0.06 -0.02 -0.02 -0.04 2.71 2.69 1iylC1 ASP 112 HB3 0.02 0.05 0.12 -0.04 2.70 2.85 1iylC1 ALA 113 H 0.01 0.66 -0.14 -0.55 8.40 8.38 1iylC1 ALA 113 HA -0.04 -0.04 0.41 -0.75 4.34 3.91 1iylC1 ALA 113 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1iylC1 THR 114 H -0.08 -0.27 -0.01 -0.55 8.28 7.38 1iylC1 THR 114 HA -0.23 0.16 0.45 -0.75 4.39 4.01 1iylC1 THR 114 HB -0.79 -0.06 -0.04 -0.04 4.32 3.39 1iylC1 THR 114 HG23 -0.21 0.03 0.12 -0.04 1.22 1.11 1iylC1 PHE 115 H -0.10 -0.16 0.19 -0.55 8.34 7.72 1iylC1 PHE 115 HA -0.29 0.41 1.00 -0.75 4.62 4.99 1iylC1 PHE 115 HB2 -0.85 -0.10 0.04 -0.04 3.15 2.20 1iylC1 PHE 115 HB3 -1.43 -0.01 0.00 -0.04 3.06 1.58 1iylC1 PHE 115 HD2 -0.32 -0.14 -0.14 -0.04 7.28 6.64 1iylC1 PHE 115 HE2 -0.14 0.02 -0.13 -0.04 7.38 7.09 1iylC1 PHE 115 HZ -0.10 0.08 -0.15 -0.04 7.32 7.11 1iylC1 ARG 116 H -0.03 -0.08 0.20 -0.55 8.46 7.99 1iylC1 ARG 116 HA -0.06 0.16 0.81 -0.75 4.34 4.49 1iylC1 ARG 116 HB2 -0.07 0.01 0.04 -0.04 1.90 1.84 1iylC1 ARG 116 HB3 -0.04 0.09 -0.02 -0.04 1.80 1.79 1iylC1 ARG 116 HG2 -0.78 0.10 0.05 -0.04 1.67 1.00 1iylC1 ARG 116 HG3 -0.20 0.07 0.18 -0.04 1.67 1.67 1iylC1 ARG 116 HD2 -0.17 0.10 -0.81 -0.04 3.22 2.29 1iylC1 ARG 116 HD3 -0.21 -0.01 -0.26 -0.04 3.22 2.70 1iylC1 PHE 117 H 0.15 0.20 0.13 -0.55 8.34 8.27 1iylC1 PHE 117 HA -0.10 0.15 0.44 -0.75 4.62 4.36 1iylC1 PHE 117 HB2 -0.61 -0.00 0.07 -0.04 3.15 2.57 1iylC1 PHE 117 HB3 -1.06 -0.00 -0.05 -0.04 3.06 1.91 1iylC1 PHE 117 HD2 -0.03 0.08 0.03 -0.04 7.28 7.32 1iylC1 PHE 117 HE2 0.09 0.18 0.05 -0.04 7.38 7.66 1iylC1 PHE 117 HZ 0.17 -0.06 -0.04 -0.04 7.32 7.35 1iylC1 LYS 118 H -0.17 0.72 0.16 -0.55 8.42 8.57 1iylC1 LYS 118 HA 0.08 0.14 0.68 -0.75 4.32 4.47 1iylC1 LYS 118 HB2 0.04 0.05 -0.19 -0.04 1.87 1.73 1iylC1 LYS 118 HB3 -0.05 -0.06 0.10 -0.04 1.79 1.74 1iylC1 LYS 118 HG2 0.06 -0.04 -0.01 -0.04 1.46 1.42 1iylC1 LYS 118 HG3 0.15 0.02 -0.02 -0.04 1.46 1.57 1iylC1 LYS 118 HD2 0.05 0.10 -0.02 -0.04 1.69 1.79 1iylC1 LYS 118 HD3 0.03 -0.06 0.02 -0.04 1.68 1.62 1iylC1 LYS 118 HE2 0.05 -0.06 -0.00 -0.04 2.99 2.94 1iylC1 LYS 118 HE3 0.09 0.01 -0.00 -0.04 2.99 3.05 1iylC1 TYR 119 H -0.24 0.30 -0.18 -0.55 8.29 7.62 1iylC1 TYR 119 HA -0.25 0.01 0.33 -0.75 4.56 3.89 1iylC1 TYR 119 HB2 -0.30 0.02 0.01 -0.04 3.06 2.74 1iylC1 TYR 119 HB3 -0.58 -0.03 0.05 -0.04 2.98 2.37 1iylC1 TYR 119 HD2 -0.38 0.02 -0.05 -0.04 7.15 6.70 1iylC1 TYR 119 HE2 -0.03 0.05 -0.13 -0.04 6.85 6.69 1iylC1 SER 120 H 0.06 0.12 0.22 -0.55 8.46 8.31 1iylC1 SER 120 HA 0.08 0.25 0.72 -0.75 4.49 4.79 1iylC1 SER 120 HB2 0.10 -0.05 0.18 -0.04 3.95 4.14 1iylC1 SER 120 HB3 0.08 0.27 -0.08 -0.04 3.93 4.15 1iylC1 HIS 121 H 0.10 0.21 0.16 -0.55 8.41 8.34 1iylC1 HIS 121 HA 0.34 0.16 0.53 -0.75 4.63 4.91 1iylC1 HIS 121 HB2 0.12 -0.02 0.16 -0.04 3.26 3.47 1iylC1 HIS 121 HB3 0.11 0.06 0.03 -0.04 3.20 3.35 1iylC1 HIS 121 HD2 0.06 0.02 0.06 -0.04 6.97 7.06 1iylC1 HIS 121 HE1 0.01 0.03 -0.08 -0.04 7.75 7.66 1iylC1 GLU 122 H 0.24 0.13 0.05 -0.55 8.60 8.47 1iylC1 GLU 122 HA 0.36 0.09 0.33 -0.75 4.29 4.32 1iylC1 GLU 122 HB2 0.13 -0.00 0.08 -0.04 2.09 2.26 1iylC1 GLU 122 HB3 0.06 0.02 -0.03 -0.04 1.99 2.00 1iylC1 GLU 122 HG2 0.14 0.03 0.06 -0.04 2.34 2.53 1iylC1 GLU 122 HG3 0.14 -0.03 0.09 -0.04 2.34 2.50 1iylC1 PHE 123 H 0.29 0.04 -0.41 -0.55 8.34 7.71 1iylC1 PHE 123 HA 0.27 0.09 0.37 -0.75 4.62 4.60 1iylC1 PHE 123 HB2 0.05 0.06 0.10 -0.04 3.15 3.32 1iylC1 PHE 123 HB3 -0.10 -0.00 0.09 -0.04 3.06 3.00 1iylC1 PHE 123 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.20 1iylC1 PHE 123 HE2 0.33 0.03 -0.07 -0.04 7.38 7.62 1iylC1 PHE 123 HZ 0.03 0.04 -0.06 -0.04 7.32 7.28 1iylC1 PHE 124 H 0.21 0.36 -0.13 -0.55 8.34 8.23 1iylC1 PHE 124 HA -0.11 0.02 0.43 -0.75 4.62 4.21 1iylC1 PHE 124 HB2 0.06 0.11 0.25 -0.04 3.15 3.54 1iylC1 PHE 124 HB3 -0.10 -0.01 -0.03 -0.04 3.06 2.88 1iylC1 PHE 124 HD2 -0.20 -0.01 -0.04 -0.04 7.28 6.99 1iylC1 PHE 124 HE2 -0.29 0.00 -0.09 -0.04 7.38 6.96 1iylC1 PHE 124 HZ -0.51 0.02 -0.12 -0.04 7.32 6.66 1iylC1 GLN 125 H 0.23 0.66 -0.08 -0.55 8.47 8.73 1iylC1 GLN 125 HA -0.09 0.02 0.37 -0.75 4.36 3.91 1iylC1 GLN 125 HB2 0.19 0.04 0.06 -0.04 2.15 2.39 1iylC1 GLN 125 HB3 -0.27 -0.01 0.02 -0.04 2.02 1.71 1iylC1 GLN 125 HG2 0.12 0.14 -0.00 -0.04 2.40 2.61 1iylC1 GLN 125 HG3 -0.07 -0.07 -0.06 -0.04 2.39 2.15 1iylC1 GLN 125 HE21 -0.09 0.00 -0.24 -0.04 6.97 6.60 1iylC1 GLN 125 HE22 0.03 -0.03 -0.08 -0.04 7.69 7.57 1iylC1 TRP 126 H 0.28 0.32 -0.40 -0.55 7.97 7.63 1iylC1 TRP 126 HA 0.09 0.06 0.47 -0.75 4.62 4.48 1iylC1 TRP 126 HB2 -0.11 -0.10 0.07 -0.04 3.23 3.05 1iylC1 TRP 126 HB3 -0.18 0.02 0.20 -0.04 3.23 3.23 1iylC1 TRP 126 HD1 -0.77 -0.08 -0.11 -0.04 7.22 6.22 1iylC1 TRP 126 HE1 -0.18 0.11 -0.05 -0.04 10.20 10.04 1iylC1 TRP 126 HE3 -0.46 -0.02 0.01 -0.04 7.59 7.08 1iylC1 TRP 126 HZ2 0.44 0.14 -0.07 -0.04 7.44 7.91 1iylC1 TRP 126 HZ3 -0.35 -0.00 -0.07 -0.04 7.13 6.67 1iylC1 TRP 126 HH2 -0.73 -0.03 -0.10 -0.04 7.19 6.29 1iylC1 ALA 127 H -0.19 0.75 0.14 -0.55 8.40 8.55 1iylC1 ALA 127 HA -0.48 0.02 0.31 -0.75 4.34 3.43 1iylC1 ALA 127 HB3 -0.41 -0.03 0.05 -0.04 1.41 0.97 1iylC1 LEU 128 H -0.12 0.43 -0.26 -0.55 8.37 7.87 1iylC1 LEU 128 HA 0.04 0.14 0.74 -0.75 4.35 4.50 1iylC1 LEU 128 HB2 -0.20 0.25 0.07 -0.04 1.64 1.73 1iylC1 LEU 128 HB3 -0.34 -0.07 -0.02 -0.04 1.64 1.17 1iylC1 LEU 128 HG -0.21 -0.08 -0.11 -0.04 1.64 1.20 1iylC1 LEU 128 HD13 -0.43 -0.03 -0.03 -0.04 0.93 0.40 1iylC1 LEU 128 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.60 1iylC1 LYS 129 H -0.24 0.27 -0.31 -0.55 8.42 7.59 1iylC1 LYS 129 HA -0.63 0.20 1.05 -0.75 4.32 4.18 1iylC1 LYS 129 HB2 -0.45 0.25 0.23 -0.04 1.87 1.86 1iylC1 LYS 129 HB3 -0.83 -0.08 0.21 -0.04 1.79 1.05 1iylC1 LYS 129 HG2 -2.95 -0.04 -0.05 -0.04 1.46 -1.62 1iylC1 LYS 129 HG3 -0.86 -0.00 -0.27 -0.04 1.46 0.28 1iylC1 LYS 129 HD2 -0.63 -0.11 -0.11 -0.04 1.69 0.79 1iylC1 LYS 129 HD3 -0.42 -0.00 -0.04 -0.04 1.68 1.17 1iylC1 LYS 129 HE2 -0.29 -0.04 -0.02 -0.04 2.99 2.61 1iylC1 LYS 129 HE3 -0.49 0.06 0.01 -0.04 2.99 2.53 1iylC1 PRO 130 HA -1.26 0.08 0.46 -0.51 4.44 3.21 1iylC1 PRO 130 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1iylC1 PRO 130 HB3 -0.45 0.04 -0.00 -0.04 2.02 1.57 1iylC1 PRO 130 HG2 0.21 -0.04 -0.12 -0.04 2.03 2.04 1iylC1 PRO 130 HG3 0.33 0.04 -0.03 -0.04 2.03 2.34 1iylC1 PRO 130 HD2 0.10 0.38 -0.21 -0.04 3.68 3.90 1iylC1 PRO 130 HD3 -0.05 0.18 -0.53 -0.04 3.65 3.21 1iylC1 PRO 131 HA 0.09 -0.01 0.53 -0.51 4.44 4.54 1iylC1 PRO 131 HB2 0.05 -0.03 -0.04 -0.04 2.28 2.22 1iylC1 PRO 131 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1iylC1 PRO 131 HG2 0.07 -0.05 0.01 -0.04 2.03 2.02 1iylC1 PRO 131 HG3 0.03 0.13 -0.28 -0.04 2.03 1.87 1iylC1 PRO 131 HD2 -0.50 0.09 0.22 -0.04 3.68 3.45 1iylC1 PRO 131 HD3 -0.45 0.16 0.15 -0.04 3.65 3.47 1iylC1 GLY 132 H 0.08 0.09 0.23 -0.55 8.43 8.28 1iylC1 GLY 132 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.74 1iylC1 GLY 132 HA3 0.05 0.12 0.72 -0.51 4.01 4.39 1iylC1 TRP 133 H 0.35 0.16 0.05 -0.55 7.97 7.99 1iylC1 TRP 133 HA 0.06 0.12 0.50 -0.75 4.62 4.55 1iylC1 TRP 133 HB2 0.06 0.05 0.22 -0.04 3.23 3.52 1iylC1 TRP 133 HB3 0.01 0.21 0.12 -0.04 3.23 3.53 1iylC1 TRP 133 HD1 -0.10 0.12 -0.02 -0.04 7.22 7.18 1iylC1 TRP 133 HE1 -0.08 -0.05 -0.04 -0.04 10.20 10.00 1iylC1 TRP 133 HE3 -0.27 0.20 -0.31 -0.04 7.59 7.17 1iylC1 TRP 133 HZ2 -0.06 -0.02 -0.05 -0.04 7.44 7.27 1iylC1 TRP 133 HZ3 -0.24 -0.06 -0.19 -0.04 7.13 6.60 1iylC1 TRP 133 HH2 -0.06 -0.07 -0.06 -0.04 7.19 6.96 1iylC1 ARG 134 H 0.24 0.37 0.23 -0.55 8.46 8.75 1iylC1 ARG 134 HA -0.84 0.11 0.76 -0.75 4.34 3.61 1iylC1 ARG 134 HB2 -1.14 0.05 -0.05 -0.04 1.90 0.71 1iylC1 ARG 134 HB3 -0.76 -0.15 0.00 -0.04 1.80 0.86 1iylC1 ARG 134 HG2 -0.70 0.16 -0.12 -0.04 1.67 0.97 1iylC1 ARG 134 HG3 -1.05 0.12 -0.31 -0.04 1.67 0.39 1iylC1 ARG 134 HD2 -0.70 0.04 -0.04 -0.04 3.22 2.48 1iylC1 ARG 134 HD3 -1.43 0.05 -0.07 -0.04 3.22 1.73 1iylC1 LYS 135 H -0.42 0.16 0.16 -0.55 8.42 7.76 1iylC1 LYS 135 HA -0.12 0.17 0.60 -0.75 4.32 4.20 1iylC1 LYS 135 HB2 -0.12 -0.02 0.16 -0.04 1.87 1.86 1iylC1 LYS 135 HB3 0.02 0.06 -0.03 -0.04 1.79 1.79 1iylC1 LYS 135 HG2 0.34 0.01 0.06 -0.04 1.46 1.83 1iylC1 LYS 135 HG3 0.08 0.01 0.03 -0.04 1.46 1.54 1iylC1 LYS 135 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1iylC1 LYS 135 HD3 0.10 0.01 -0.02 -0.04 1.68 1.73 1iylC1 LYS 135 HE2 0.17 0.05 -0.01 -0.04 2.99 3.15 1iylC1 LYS 135 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 1iylC1 ASP 136 H -0.20 0.11 -0.01 -0.55 8.40 7.75 1iylC1 ASP 136 HA 0.03 0.05 0.26 -0.75 4.63 4.21 1iylC1 ASP 136 HB2 -0.01 0.04 0.15 -0.04 2.71 2.86 1iylC1 ASP 136 HB3 -0.09 -0.04 0.11 -0.04 2.70 2.64 1iylC1 TRP 137 H 0.12 0.17 -1.39 -0.55 7.97 6.32 1iylC1 TRP 137 HA -0.03 0.17 0.81 -0.75 4.62 4.81 1iylC1 TRP 137 HB2 0.02 0.15 0.03 -0.04 3.23 3.38 1iylC1 TRP 137 HB3 0.07 0.01 0.23 -0.04 3.23 3.51 1iylC1 TRP 137 HD1 -0.08 0.20 -0.48 -0.04 7.22 6.82 1iylC1 TRP 137 HE1 -0.12 0.31 -0.43 -0.04 10.20 9.91 1iylC1 TRP 137 HE3 0.07 0.09 -0.06 -0.04 7.59 7.65 1iylC1 TRP 137 HZ2 -0.11 0.08 -0.03 -0.04 7.44 7.34 1iylC1 TRP 137 HZ3 0.02 0.01 -0.11 -0.04 7.13 7.01 1iylC1 TRP 137 HH2 -0.05 0.01 -0.07 -0.04 7.19 7.04 1iylC1 HIS 138 H 0.25 0.66 0.07 -0.55 8.41 8.84 1iylC1 HIS 138 HA 0.08 0.10 0.90 -0.75 4.63 4.96 1iylC1 HIS 138 HB2 0.20 0.15 0.40 -0.04 3.26 3.98 1iylC1 HIS 138 HB3 0.29 -0.11 0.22 -0.04 3.20 3.56 1iylC1 HIS 138 HD2 0.25 0.10 -0.23 -0.04 6.97 7.05 1iylC1 HIS 138 HE1 -0.29 -0.07 -0.11 -0.04 7.75 7.25 1iylC1 VAL 139 H -0.03 0.37 -0.14 -0.55 8.24 7.89 1iylC1 VAL 139 HA 0.17 -0.01 0.51 -0.75 4.13 4.05 1iylC1 VAL 139 HB -0.01 0.12 0.05 -0.04 2.12 2.23 1iylC1 VAL 139 HG13 0.31 -0.01 -0.08 -0.04 0.97 1.15 1iylC1 VAL 139 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 1iylC1 GLY 140 H 0.29 0.13 0.23 -0.55 8.43 8.54 1iylC1 GLY 140 HA2 0.27 0.25 0.93 -0.51 4.01 4.95 1iylC1 GLY 140 HA3 0.24 0.03 0.41 -0.51 4.01 4.19 1iylC1 VAL 141 H 0.08 0.39 0.26 -0.55 8.24 8.42 1iylC1 VAL 141 HA -0.14 0.26 0.91 -0.75 4.13 4.40 1iylC1 VAL 141 HB -0.12 -0.13 0.12 -0.04 2.12 1.94 1iylC1 VAL 141 HG13 -0.34 0.01 -0.13 -0.04 0.97 0.46 1iylC1 VAL 141 HG23 -0.34 0.00 -0.32 -0.04 0.95 0.26 1iylC1 ARG 142 H -0.01 0.55 0.20 -0.55 8.46 8.64 1iylC1 ARG 142 HA 0.05 0.33 1.14 -0.75 4.34 5.11 1iylC1 ARG 142 HB2 0.04 0.01 -0.15 -0.04 1.90 1.75 1iylC1 ARG 142 HB3 0.04 -0.05 -0.10 -0.04 1.80 1.65 1iylC1 ARG 142 HG2 0.04 -0.00 -0.45 -0.04 1.67 1.22 1iylC1 ARG 142 HG3 0.05 -0.09 -0.36 -0.04 1.67 1.24 1iylC1 ARG 142 HD2 0.05 0.00 -0.20 -0.04 3.22 3.03 1iylC1 ARG 142 HD3 0.03 0.10 -0.24 -0.04 3.22 3.07 1iylC1 VAL 143 H 0.06 0.19 0.21 -0.55 8.24 8.15 1iylC1 VAL 143 HA 0.06 0.32 1.11 -0.75 4.13 4.86 1iylC1 VAL 143 HB 0.01 -0.28 0.18 -0.04 2.12 1.99 1iylC1 VAL 143 HG13 -0.16 -0.01 0.08 -0.04 0.97 0.84 1iylC1 VAL 143 HG23 0.22 0.07 -0.02 -0.04 0.95 1.18 1iylC1 LYS 144 H -0.11 0.53 0.21 -0.55 8.42 8.50 1iylC1 LYS 144 HA -0.02 0.06 0.30 -0.75 4.32 3.90 1iylC1 LYS 144 HB2 -0.10 0.00 0.12 -0.04 1.87 1.85 1iylC1 LYS 144 HB3 -0.05 0.03 -0.03 -0.04 1.79 1.70 1iylC1 LYS 144 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 1iylC1 LYS 144 HG3 -0.05 -0.09 -0.22 -0.04 1.46 1.05 1iylC1 LYS 144 HD2 -0.11 0.14 -0.08 -0.04 1.69 1.60 1iylC1 LYS 144 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 1iylC1 LYS 144 HE2 -0.03 -0.02 -0.19 -0.04 2.99 2.71 1iylC1 LYS 144 HE3 -0.04 0.05 0.03 -0.04 2.99 3.00 1iylC1 SER 145 H -0.09 0.06 -0.13 -0.55 8.46 7.75 1iylC1 SER 145 HA -0.04 0.09 0.33 -0.75 4.49 4.12 1iylC1 SER 145 HB2 -0.05 -0.29 0.19 -0.04 3.95 3.76 1iylC1 SER 145 HB3 -0.04 0.06 0.07 -0.04 3.93 3.98 1iylC1 THR 146 H -0.03 0.01 0.03 -0.55 8.28 7.75 1iylC1 THR 146 HA -0.01 0.16 0.51 -0.75 4.39 4.31 1iylC1 THR 146 HB -0.00 0.04 0.00 -0.04 4.32 4.33 1iylC1 THR 146 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.18 1iylC1 GLY 147 H -0.00 0.08 -0.17 -0.55 8.43 7.79 1iylC1 GLY 147 HA2 0.01 0.15 0.28 -0.51 4.01 3.94 1iylC1 GLY 147 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 1iylC1 LYS 148 H 0.02 -0.03 0.10 -0.55 8.42 7.96 1iylC1 LYS 148 HA 0.02 0.27 0.96 -0.75 4.32 4.82 1iylC1 LYS 148 HB2 0.02 0.07 0.02 -0.04 1.87 1.94 1iylC1 LYS 148 HB3 0.01 0.02 -0.12 -0.04 1.79 1.66 1iylC1 LYS 148 HG2 0.01 -0.12 -0.02 -0.04 1.46 1.28 1iylC1 LYS 148 HG3 0.01 0.01 -0.45 -0.04 1.46 0.99 1iylC1 LYS 148 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1iylC1 LYS 148 HD3 -0.10 -0.02 -0.10 -0.04 1.68 1.41 1iylC1 LYS 148 HE2 0.03 0.15 -0.13 -0.04 2.99 3.00 1iylC1 LYS 148 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 1iylC1 LEU 149 H 0.03 0.18 0.12 -0.55 8.37 8.15 1iylC1 LEU 149 HA 0.04 0.12 0.59 -0.75 4.35 4.34 1iylC1 LEU 149 HB2 0.02 -0.03 0.06 -0.04 1.64 1.64 1iylC1 LEU 149 HB3 0.02 0.05 0.11 -0.04 1.64 1.78 1iylC1 LEU 149 HG 0.05 0.03 -0.18 -0.04 1.64 1.50 1iylC1 LEU 149 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 1iylC1 LEU 149 HD23 -0.09 0.02 -0.18 -0.04 0.89 0.60 1iylC1 VAL 150 H 0.02 0.65 0.47 -0.55 8.24 8.83 1iylC1 VAL 150 HA 0.10 0.23 1.05 -0.75 4.13 4.76 1iylC1 VAL 150 HB -0.02 -0.12 0.10 -0.04 2.12 2.04 1iylC1 VAL 150 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.71 1iylC1 VAL 150 HG23 -0.13 0.04 -0.06 -0.04 0.95 0.76 1iylC1 ALA 151 H 0.03 0.25 0.31 -0.55 8.40 8.45 1iylC1 ALA 151 HA 0.09 0.25 0.74 -0.75 4.34 4.66 1iylC1 ALA 151 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 1iylC1 PHE 152 H 0.16 0.66 0.40 -0.55 8.34 9.02 1iylC1 PHE 152 HA 0.05 0.22 0.72 -0.75 4.62 4.86 1iylC1 PHE 152 HB2 -0.01 -0.04 -0.21 -0.04 3.15 2.85 1iylC1 PHE 152 HB3 0.00 0.02 -0.01 -0.04 3.06 3.04 1iylC1 PHE 152 HD2 0.00 0.12 0.05 -0.04 7.28 7.41 1iylC1 PHE 152 HE2 -0.15 -0.02 -0.15 -0.04 7.38 7.03 1iylC1 PHE 152 HZ -0.28 -0.02 -0.04 -0.04 7.32 6.93 1iylC1 ILE 153 H -1.39 0.42 0.07 -0.55 8.25 6.80 1iylC1 ILE 153 HA -0.17 0.03 0.23 -0.75 4.18 3.51 1iylC1 ILE 153 HB -0.06 0.08 -0.07 -0.04 1.89 1.80 1iylC1 ILE 153 HG12 -0.13 0.11 -0.19 -0.04 1.49 1.24 1iylC1 ILE 153 HG13 -0.08 -0.06 0.01 -0.04 1.21 1.04 1iylC1 ILE 153 HG23 -0.08 0.00 -0.11 -0.04 0.93 0.69 1iylC1 ILE 153 HD13 -0.08 0.01 -0.19 -0.04 0.88 0.58 1iylC1 ALA 154 H -0.13 0.58 0.28 -0.55 8.40 8.59 1iylC1 ALA 154 HA -0.15 0.32 1.19 -0.75 4.34 4.94 1iylC1 ALA 154 HB3 0.07 -0.01 0.07 -0.04 1.41 1.49 1iylC1 ALA 155 H 0.15 0.54 0.40 -0.55 8.40 8.94 1iylC1 ALA 155 HA -0.05 0.36 1.04 -0.75 4.34 4.94 1iylC1 ALA 155 HB3 -0.46 -0.02 0.02 -0.04 1.41 0.90 1iylC1 THR 156 H 0.05 0.34 0.35 -0.55 8.28 8.47 1iylC1 THR 156 HA 0.37 0.24 0.98 -0.75 4.39 5.23 1iylC1 THR 156 HB 0.18 -0.12 0.08 -0.04 4.32 4.42 1iylC1 THR 156 HG23 0.35 0.03 -0.12 -0.04 1.22 1.44 1iylC1 PRO 157 HA 0.22 0.20 0.65 -0.51 4.44 5.00 1iylC1 PRO 157 HB2 0.20 -0.04 0.01 -0.04 2.28 2.42 1iylC1 PRO 157 HB3 0.32 0.09 0.08 -0.04 2.02 2.47 1iylC1 PRO 157 HG2 0.27 -0.00 -0.09 -0.04 2.03 2.17 1iylC1 PRO 157 HG3 0.24 0.02 -0.45 -0.04 2.03 1.79 1iylC1 PRO 157 HD2 0.35 0.11 0.14 -0.04 3.68 4.23 1iylC1 PRO 157 HD3 0.48 0.13 0.08 -0.04 3.65 4.30 1iylC1 VAL 158 H 0.12 0.58 0.27 -0.55 8.24 8.66 1iylC1 VAL 158 HA 0.10 0.03 0.38 -0.75 4.13 3.90 1iylC1 VAL 158 HB 0.11 0.14 -0.33 -0.04 2.12 2.01 1iylC1 VAL 158 HG13 0.16 -0.04 -0.41 -0.04 0.97 0.64 1iylC1 VAL 158 HG23 0.00 0.00 -0.12 -0.04 0.95 0.80 1iylC1 THR 159 H -0.03 0.24 0.14 -0.55 8.28 8.09 1iylC1 THR 159 HA -0.14 0.21 1.09 -0.75 4.39 4.79 1iylC1 THR 159 HB -0.09 -0.01 -0.01 -0.04 4.32 4.17 1iylC1 THR 159 HG23 -0.06 -0.00 -0.04 -0.04 1.22 1.08 1iylC1 PHE 160 H -0.57 0.52 0.29 -0.55 8.34 8.03 1iylC1 PHE 160 HA -0.10 0.11 1.24 -0.75 4.62 5.12 1iylC1 PHE 160 HB2 -0.06 0.08 0.11 -0.04 3.15 3.24 1iylC1 PHE 160 HB3 -0.05 -0.07 -0.16 -0.04 3.06 2.73 1iylC1 PHE 160 HD2 -0.06 -0.01 -0.35 -0.04 7.28 6.81 1iylC1 PHE 160 HE2 -0.15 -0.00 -0.22 -0.04 7.38 6.97 1iylC1 PHE 160 HZ -0.20 0.04 -0.19 -0.04 7.32 6.93 1iylC1 LYS 161 H 0.17 0.66 0.30 -0.55 8.42 8.99 1iylC1 LYS 161 HA 0.05 0.29 1.01 -0.75 4.32 4.91 1iylC1 LYS 161 HB2 -0.05 -0.02 -0.26 -0.04 1.87 1.49 1iylC1 LYS 161 HB3 -0.02 -0.09 -0.12 -0.04 1.79 1.51 1iylC1 LYS 161 HG2 -0.01 -0.01 -0.61 -0.04 1.46 0.79 1iylC1 LYS 161 HG3 -0.03 0.09 -0.29 -0.04 1.46 1.19 1iylC1 LYS 161 HD2 -0.12 -0.04 -0.19 -0.04 1.69 1.30 1iylC1 LYS 161 HD3 -0.09 -0.03 -0.21 -0.04 1.68 1.30 1iylC1 LYS 161 HE2 -0.04 0.05 -0.16 -0.04 2.99 2.81 1iylC1 LYS 161 HE3 -0.05 0.01 -0.22 -0.04 2.99 2.68 1iylC1 LEU 162 H 0.08 0.85 0.26 -0.55 8.37 9.02 1iylC1 LEU 162 HA 0.06 0.35 0.92 -0.75 4.35 4.92 1iylC1 LEU 162 HB2 0.10 -0.04 0.16 -0.04 1.64 1.81 1iylC1 LEU 162 HB3 0.10 -0.07 0.05 -0.04 1.64 1.67 1iylC1 LEU 162 HG 0.16 -0.01 -0.10 -0.04 1.64 1.65 1iylC1 LEU 162 HD13 0.14 0.00 -0.07 -0.04 0.93 0.96 1iylC1 LEU 162 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1iylC1 ASN 163 H 0.03 0.41 0.06 -0.55 8.53 8.48 1iylC1 ASN 163 HA -0.00 0.03 0.38 -0.75 4.76 4.42 1iylC1 ASN 163 HB2 0.00 0.15 0.24 -0.04 2.88 3.24 1iylC1 ASN 163 HB3 -0.02 0.04 0.03 -0.04 2.79 2.80 1iylC1 ASN 163 HD21 -0.01 -0.18 -0.33 -0.04 7.03 6.47 1iylC1 ASN 163 HD22 -0.02 0.61 0.02 -0.04 7.74 8.31 1iylC1 LYS 164 H 0.03 0.12 0.02 -0.55 8.42 8.03 1iylC1 LYS 164 HA 0.00 0.09 0.34 -0.75 4.32 3.99 1iylC1 LYS 164 HB2 0.06 -0.20 0.17 -0.04 1.87 1.85 1iylC1 LYS 164 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1iylC1 LYS 164 HG2 0.02 -0.00 0.14 -0.04 1.46 1.57 1iylC1 LYS 164 HG3 0.04 0.00 0.09 -0.04 1.46 1.54 1iylC1 LYS 164 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.64 1iylC1 LYS 164 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1iylC1 LYS 164 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1iylC1 LYS 164 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 1iylC1 SER 165 H 0.07 0.06 -0.10 -0.55 8.46 7.94 1iylC1 SER 165 HA 0.04 0.09 0.39 -0.75 4.49 4.25 1iylC1 SER 165 HB2 0.08 0.03 0.12 -0.04 3.95 4.15 1iylC1 SER 165 HB3 0.10 -0.05 0.08 -0.04 3.93 4.02 1iylC1 ASN 166 H 0.02 0.44 -1.36 -0.55 8.53 7.09 1iylC1 ASN 166 HA 0.01 0.02 0.33 -0.75 4.76 4.37 1iylC1 ASN 166 HB2 0.00 0.11 0.10 -0.04 2.88 3.05 1iylC1 ASN 166 HB3 0.01 -0.03 -0.04 -0.04 2.79 2.69 1iylC1 ASN 166 HD21 -0.01 -0.07 0.00 -0.04 7.03 6.91 1iylC1 ASN 166 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1iylC1 LYS 167 H 0.04 0.56 0.00 -0.55 8.42 8.46 1iylC1 LYS 167 HA 0.02 0.18 1.00 -0.75 4.32 4.77 1iylC1 LYS 167 HB2 0.10 0.04 -0.16 -0.04 1.87 1.81 1iylC1 LYS 167 HB3 0.08 -0.12 -0.07 -0.04 1.79 1.65 1iylC1 LYS 167 HG2 0.17 -0.06 -0.02 -0.04 1.46 1.51 1iylC1 LYS 167 HG3 0.06 0.02 0.06 -0.04 1.46 1.56 1iylC1 LYS 167 HD2 0.06 -0.07 0.07 -0.04 1.69 1.71 1iylC1 LYS 167 HD3 0.05 0.25 0.09 -0.04 1.68 2.03 1iylC1 LYS 167 HE2 0.06 0.01 0.03 -0.04 2.99 3.05 1iylC1 LYS 167 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.02 1iylC1 VAL 168 H -0.02 0.23 0.19 -0.55 8.24 8.09 1iylC1 VAL 168 HA -0.10 0.24 1.11 -0.75 4.13 4.62 1iylC1 VAL 168 HB -0.06 -0.02 0.08 -0.04 2.12 2.09 1iylC1 VAL 168 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.64 1iylC1 VAL 168 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.67 1iylC1 ILE 169 H -0.45 0.56 0.25 -0.55 8.25 8.06 1iylC1 ILE 169 HA -0.20 0.14 0.88 -0.75 4.18 4.24 1iylC1 ILE 169 HB -1.16 -0.07 -0.05 -0.04 1.89 0.57 1iylC1 ILE 169 HG12 -0.10 0.08 -0.07 -0.04 1.49 1.35 1iylC1 ILE 169 HG13 -0.18 -0.13 -0.90 -0.04 1.21 -0.05 1iylC1 ILE 169 HG23 -0.20 0.02 -0.21 -0.04 0.93 0.51 1iylC1 ILE 169 HD13 -0.37 -0.00 -0.14 -0.04 0.88 0.33 1iylC1 ASP 170 H -0.13 0.18 0.20 -0.55 8.40 8.10 1iylC1 ASP 170 HA -0.15 0.04 0.79 -0.75 4.63 4.56 1iylC1 ASP 170 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 1iylC1 ASP 170 HB3 -0.01 0.05 0.09 -0.04 2.70 2.80 1iylC1 SER 171 H -0.05 0.57 0.36 -0.55 8.46 8.80 1iylC1 SER 171 HA -0.00 0.07 0.56 -0.75 4.49 4.37 1iylC1 SER 171 HB2 0.11 0.53 0.20 -0.04 3.95 4.75 1iylC1 SER 171 HB3 0.01 -0.08 -0.41 -0.04 3.93 3.41 1iylC1 VAL 172 H 0.07 0.29 0.33 -0.55 8.24 8.38 1iylC1 VAL 172 HA 0.07 0.22 0.91 -0.75 4.13 4.57 1iylC1 VAL 172 HB -0.16 -0.02 0.01 -0.04 2.12 1.91 1iylC1 VAL 172 HG13 -0.27 -0.03 -0.40 -0.04 0.97 0.23 1iylC1 VAL 172 HG23 -0.23 -0.01 -0.15 -0.04 0.95 0.52 1iylC1 GLU 173 H 0.06 0.58 0.34 -0.55 8.60 9.04 1iylC1 GLU 173 HA 0.10 0.21 1.09 -0.75 4.29 4.94 1iylC1 GLU 173 HB2 0.07 0.01 0.06 -0.04 2.09 2.18 1iylC1 GLU 173 HB3 0.05 -0.03 -0.04 -0.04 1.99 1.93 1iylC1 GLU 173 HG2 0.07 -0.03 -0.19 -0.04 2.34 2.16 1iylC1 GLU 173 HG3 0.08 0.08 -0.20 -0.04 2.34 2.26 1iylC1 ILE 174 H 0.14 0.72 0.44 -0.55 8.25 9.00 1iylC1 ILE 174 HA -0.03 0.33 0.99 -0.75 4.18 4.71 1iylC1 ILE 174 HB -0.00 -0.07 0.17 -0.04 1.89 1.94 1iylC1 ILE 174 HG12 0.07 -0.01 -0.13 -0.04 1.49 1.38 1iylC1 ILE 174 HG13 -0.17 -0.05 -0.13 -0.04 1.21 0.82 1iylC1 ILE 174 HG23 -0.17 -0.01 -0.08 -0.04 0.93 0.63 1iylC1 ILE 174 HD13 -0.15 0.03 -0.14 -0.04 0.88 0.57 1iylC1 ASN 175 H 0.03 0.72 0.33 -0.55 8.53 9.07 1iylC1 ASN 175 HA -0.02 0.12 0.80 -0.75 4.76 4.91 1iylC1 ASN 175 HB2 0.01 0.03 -0.38 -0.04 2.88 2.49 1iylC1 ASN 175 HB3 0.02 0.05 -0.11 -0.04 2.79 2.70 1iylC1 ASN 175 HD21 -0.16 -0.19 -0.03 -0.04 7.03 6.60 1iylC1 ASN 175 HD22 -0.09 0.05 -0.10 -0.04 7.74 7.56 1iylC1 PHE 176 H -0.27 0.16 0.12 -0.55 8.34 7.79 1iylC1 PHE 176 HA -0.23 0.05 0.25 -0.75 4.62 3.93 1iylC1 PHE 176 HB2 0.10 0.13 -0.20 -0.04 3.15 3.15 1iylC1 PHE 176 HB3 0.29 -0.01 0.11 -0.04 3.06 3.41 1iylC1 PHE 176 HD2 -0.13 0.03 -0.17 -0.04 7.28 6.96 1iylC1 PHE 176 HE2 -0.11 0.04 -0.14 -0.04 7.38 7.14 1iylC1 PHE 176 HZ 0.15 0.01 -0.10 -0.04 7.32 7.34 1iylC1 LEU 177 H 0.12 0.01 -0.39 -0.55 8.37 7.56 1iylC1 LEU 177 HA 0.06 0.30 0.63 -0.75 4.35 4.59 1iylC1 LEU 177 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 1iylC1 LEU 177 HB3 0.06 -0.07 0.08 -0.04 1.64 1.68 1iylC1 LEU 177 HG 0.06 -0.07 -0.19 -0.04 1.64 1.40 1iylC1 LEU 177 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 1iylC1 LEU 177 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72 1iylC1 CYS 178 H 0.16 0.68 0.40 -0.55 8.50 9.20 1iylC1 CYS 178 HA 0.24 0.09 0.80 -0.75 4.58 4.96 1iylC1 CYS 178 HB2 0.23 0.00 -0.34 -0.04 2.97 2.83 1iylC1 CYS 178 HB3 0.19 -0.07 -0.09 -0.04 2.97 2.96 1iylC1 ILE 179 H 0.11 0.36 0.22 -0.55 8.25 8.39 1iylC1 ILE 179 HA 0.05 0.19 1.01 -0.75 4.18 4.68 1iylC1 ILE 179 HB 0.03 -0.04 -0.02 -0.04 1.89 1.83 1iylC1 ILE 179 HG12 -0.01 -0.15 -0.09 -0.04 1.49 1.20 1iylC1 ILE 179 HG13 -0.02 0.07 0.04 -0.04 1.21 1.25 1iylC1 ILE 179 HG23 0.01 -0.00 -0.37 -0.04 0.93 0.54 1iylC1 ILE 179 HD13 0.03 0.03 -0.46 -0.04 0.88 0.45 1iylC1 HIS 180 H 0.11 0.32 0.26 -0.55 8.41 8.56 1iylC1 HIS 180 HA 0.05 0.13 0.50 -0.75 4.63 4.56 1iylC1 HIS 180 HB2 0.01 0.18 0.27 -0.04 3.26 3.68 1iylC1 HIS 180 HB3 -0.00 -0.15 0.18 -0.04 3.20 3.19 1iylC1 HIS 180 HD2 0.05 0.12 0.06 -0.04 6.97 7.15 1iylC1 HIS 180 HE1 0.04 0.05 -0.02 -0.04 7.75 7.78 1iylC1 LYS 181 H -0.42 0.25 0.23 -0.55 8.42 7.93 1iylC1 LYS 181 HA -0.05 0.07 0.36 -0.75 4.32 3.95 1iylC1 LYS 181 HB2 -0.24 -0.04 0.13 -0.04 1.87 1.67 1iylC1 LYS 181 HB3 -0.05 0.01 0.03 -0.04 1.79 1.73 1iylC1 LYS 181 HG2 -0.05 -0.04 0.16 -0.04 1.46 1.49 1iylC1 LYS 181 HG3 -0.12 0.13 0.20 -0.04 1.46 1.63 1iylC1 LYS 181 HD2 -0.04 -0.06 0.06 -0.04 1.69 1.60 1iylC1 LYS 181 HD3 -0.03 -0.04 0.08 -0.04 1.68 1.65 1iylC1 LYS 181 HE2 -0.03 -0.07 0.09 -0.04 2.99 2.93 1iylC1 LYS 181 HE3 -0.05 0.43 0.25 -0.04 2.99 3.58 1iylC1 LYS 182 H 0.29 -0.03 -0.63 -0.55 8.42 7.49 1iylC1 LYS 182 HA 0.09 0.19 0.78 -0.75 4.32 4.62 1iylC1 LYS 182 HB2 0.45 -0.06 0.01 -0.04 1.87 2.23 1iylC1 LYS 182 HB3 0.15 0.02 -0.03 -0.04 1.79 1.88 1iylC1 LYS 182 HG2 0.10 -0.01 0.01 -0.04 1.46 1.52 1iylC1 LYS 182 HG3 0.08 0.05 0.05 -0.04 1.46 1.60 1iylC1 LYS 182 HD2 0.19 -0.02 -0.04 -0.04 1.69 1.78 1iylC1 LYS 182 HD3 0.08 0.02 -0.03 -0.04 1.68 1.71 1iylC1 LYS 182 HE2 0.05 0.06 -0.12 -0.04 2.99 2.93 1iylC1 LYS 182 HE3 0.06 -0.21 -0.72 -0.04 2.99 2.07 1iylC1 LEU 183 H 0.14 0.93 0.06 -0.55 8.37 8.95 1iylC1 LEU 183 HA 0.03 0.19 0.77 -0.75 4.35 4.58 1iylC1 LEU 183 HB2 0.05 -0.02 0.17 -0.04 1.64 1.81 1iylC1 LEU 183 HB3 -0.08 -0.08 0.11 -0.04 1.64 1.54 1iylC1 LEU 183 HG -0.35 -0.03 -0.01 -0.04 1.64 1.20 1iylC1 LEU 183 HD13 -0.03 0.03 -0.00 -0.04 0.93 0.88 1iylC1 LEU 183 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1iylC1 ARG 184 H 0.04 0.19 -0.47 -0.55 8.46 7.66 1iylC1 ARG 184 HA 0.00 -0.06 0.46 -0.75 4.34 3.99 1iylC1 ARG 184 HB2 0.02 0.13 -0.03 -0.04 1.90 1.98 1iylC1 ARG 184 HB3 0.01 -0.11 0.11 -0.04 1.80 1.76 1iylC1 ARG 184 HG2 0.01 -0.08 -0.10 -0.04 1.67 1.46 1iylC1 ARG 184 HG3 0.02 0.11 -0.16 -0.04 1.67 1.60 1iylC1 ARG 184 HD2 0.01 0.08 0.05 -0.04 3.22 3.31 1iylC1 ARG 184 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 1iylC1 ASN 185 H 0.01 0.09 0.15 -0.55 8.53 8.23 1iylC1 ASN 185 HA 0.01 -0.02 0.36 -0.75 4.76 4.36 1iylC1 ASN 185 HB2 0.02 0.15 -0.46 -0.04 2.88 2.55 1iylC1 ASN 185 HB3 0.02 0.04 0.18 -0.04 2.79 2.98 1iylC1 ASN 185 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 1iylC1 ASN 185 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 1iylC1 LYS 186 H 0.00 0.05 -0.56 -0.55 8.42 7.36 1iylC1 LYS 186 HA 0.02 0.22 0.75 -0.75 4.32 4.55 1iylC1 LYS 186 HB2 -0.02 0.12 -0.03 -0.04 1.87 1.90 1iylC1 LYS 186 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1iylC1 LYS 186 HG2 0.03 0.17 -0.26 -0.04 1.46 1.35 1iylC1 LYS 186 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 1iylC1 LYS 186 HD2 0.06 -0.05 0.03 -0.04 1.69 1.68 1iylC1 LYS 186 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 1iylC1 LYS 186 HE2 0.12 -0.05 0.00 -0.04 2.99 3.01 1iylC1 LYS 186 HE3 0.07 -0.04 0.00 -0.04 2.99 2.98 1iylC1 ARG 187 H 0.00 -0.05 -0.19 -0.55 8.46 7.68 1iylC1 ARG 187 HA 0.00 -0.05 0.28 -0.75 4.34 3.82 1iylC1 ARG 187 HB2 0.02 0.23 -0.03 -0.04 1.90 2.08 1iylC1 ARG 187 HB3 0.02 -0.02 0.14 -0.04 1.80 1.89 1iylC1 ARG 187 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.53 1iylC1 ARG 187 HG3 0.01 0.07 -0.24 -0.04 1.67 1.47 1iylC1 ARG 187 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1iylC1 ARG 187 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1iylC1 LEU 188 H -0.01 -0.04 -0.06 -0.55 8.37 7.71 1iylC1 LEU 188 HA -0.02 0.26 0.73 -0.75 4.35 4.56 1iylC1 LEU 188 HB2 -0.09 0.12 -0.06 -0.04 1.64 1.57 1iylC1 LEU 188 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.51 1iylC1 LEU 188 HG -0.08 -0.07 -0.20 -0.04 1.64 1.25 1iylC1 LEU 188 HD13 -0.19 0.02 -0.03 -0.04 0.93 0.69 1iylC1 LEU 188 HD23 -0.20 0.01 -0.07 -0.04 0.89 0.58 1iylC1 ALA 189 H -0.01 0.00 0.03 -0.55 8.40 7.88 1iylC1 ALA 189 HA 0.00 0.07 0.24 -0.75 4.34 3.90 1iylC1 ALA 189 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1iylC1 PRO 190 HA 0.02 0.05 0.35 -0.51 4.44 4.35 1iylC1 PRO 190 HB2 0.03 0.09 -0.03 -0.04 2.28 2.33 1iylC1 PRO 190 HB3 0.03 0.06 -0.00 -0.04 2.02 2.07 1iylC1 PRO 190 HG2 0.02 0.08 -0.06 -0.04 2.03 2.03 1iylC1 PRO 190 HG3 0.01 0.05 -0.03 -0.04 2.03 2.02 1iylC1 PRO 190 HD2 0.01 0.09 -0.75 -0.04 3.68 2.98 1iylC1 PRO 190 HD3 0.00 0.01 -0.07 -0.04 3.65 3.55 1iylC1 VAL 191 H 0.05 0.30 -0.18 -0.55 8.24 7.85 1iylC1 VAL 191 HA 0.10 0.01 0.34 -0.75 4.13 3.82 1iylC1 VAL 191 HB 0.09 0.07 0.09 -0.04 2.12 2.33 1iylC1 VAL 191 HG13 0.30 -0.01 -0.12 -0.04 0.97 1.10 1iylC1 VAL 191 HG23 0.06 0.02 0.09 -0.04 0.95 1.08 1iylC1 LEU 192 H 0.09 0.42 -0.21 -0.55 8.37 8.12 1iylC1 LEU 192 HA 0.32 -0.00 0.28 -0.75 4.35 4.20 1iylC1 LEU 192 HB2 0.04 0.21 0.05 -0.04 1.64 1.90 1iylC1 LEU 192 HB3 0.04 -0.01 -0.12 -0.04 1.64 1.51 1iylC1 LEU 192 HG 0.03 -0.02 -0.15 -0.04 1.64 1.46 1iylC1 LEU 192 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 1iylC1 LEU 192 HD23 0.17 -0.01 -0.21 -0.04 0.89 0.80 1iylC1 ILE 193 H 0.03 0.46 -0.38 -0.55 8.25 7.81 1iylC1 ILE 193 HA -0.07 0.05 0.55 -0.75 4.18 3.95 1iylC1 ILE 193 HB 0.03 0.11 0.12 -0.04 1.89 2.11 1iylC1 ILE 193 HG12 -0.10 -0.03 -0.09 -0.04 1.49 1.22 1iylC1 ILE 193 HG13 -0.03 0.22 -0.03 -0.04 1.21 1.34 1iylC1 ILE 193 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.81 1iylC1 ILE 193 HD13 -0.09 -0.03 -0.12 -0.04 0.88 0.59 1iylC1 LYS 194 H 0.02 0.62 0.13 -0.55 8.42 8.63 1iylC1 LYS 194 HA -0.07 0.03 0.39 -0.75 4.32 3.92 1iylC1 LYS 194 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 1iylC1 LYS 194 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.75 1iylC1 LYS 194 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1iylC1 LYS 194 HG3 0.04 0.03 -0.05 -0.04 1.46 1.44 1iylC1 LYS 194 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 1iylC1 LYS 194 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1iylC1 LYS 194 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1iylC1 LYS 194 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 1iylC1 GLU 195 H -0.03 0.48 -0.52 -0.55 8.60 7.99 1iylC1 GLU 195 HA -0.21 0.06 0.64 -0.75 4.29 4.03 1iylC1 GLU 195 HB2 -0.28 -0.04 -0.02 -0.04 2.09 1.71 1iylC1 GLU 195 HB3 -0.11 0.13 0.05 -0.04 1.99 2.01 1iylC1 GLU 195 HG2 -2.08 -0.03 -0.10 -0.04 2.34 0.09 1iylC1 GLU 195 HG3 -0.58 0.03 -0.42 -0.04 2.34 1.33 1iylC1 ILE 196 H -0.12 0.58 0.02 -0.55 8.25 8.17 1iylC1 ILE 196 HA -0.20 0.03 0.34 -0.75 4.18 3.58 1iylC1 ILE 196 HB -0.13 0.09 0.10 -0.04 1.89 1.91 1iylC1 ILE 196 HG12 -0.20 -0.00 -0.19 -0.04 1.49 1.06 1iylC1 ILE 196 HG13 -0.33 -0.03 -0.09 -0.04 1.21 0.72 1iylC1 ILE 196 HG23 -0.16 -0.00 -0.04 -0.04 0.93 0.69 1iylC1 ILE 196 HD13 -0.18 0.03 -0.04 -0.04 0.88 0.65 1iylC1 THR 197 H -0.19 0.34 -0.61 -0.55 8.28 7.27 1iylC1 THR 197 HA -0.28 0.06 0.33 -0.75 4.39 3.74 1iylC1 THR 197 HB -0.19 0.08 0.07 -0.04 4.32 4.24 1iylC1 THR 197 HG23 -0.24 -0.01 -0.17 -0.04 1.22 0.76 1iylC1 ARG 198 H -0.17 0.37 -0.07 -0.55 8.46 8.04 1iylC1 ARG 198 HA -0.15 -0.01 0.34 -0.75 4.34 3.77 1iylC1 ARG 198 HB2 -0.13 0.12 0.22 -0.04 1.90 2.07 1iylC1 ARG 198 HB3 -0.18 0.10 0.17 -0.04 1.80 1.85 1iylC1 ARG 198 HG2 -0.11 -0.01 -0.16 -0.04 1.67 1.35 1iylC1 ARG 198 HG3 -0.08 -0.03 0.03 -0.04 1.67 1.55 1iylC1 ARG 198 HD2 -0.08 -0.03 -0.02 -0.04 3.22 3.04 1iylC1 ARG 198 HD3 -0.11 0.01 0.01 -0.04 3.22 3.09 1iylC1 ARG 199 H -0.18 0.52 -0.32 -0.55 8.46 7.93 1iylC1 ARG 199 HA -0.03 -0.03 0.32 -0.75 4.34 3.84 1iylC1 ARG 199 HB2 -0.10 0.12 0.04 -0.04 1.90 1.92 1iylC1 ARG 199 HB3 0.22 0.01 -0.01 -0.04 1.80 1.99 1iylC1 ARG 199 HG2 -0.09 -0.09 0.03 -0.04 1.67 1.49 1iylC1 ARG 199 HG3 -0.21 0.03 0.01 -0.04 1.67 1.45 1iylC1 ARG 199 HD2 -0.25 -0.11 -0.09 -0.04 3.22 2.74 1iylC1 ARG 199 HD3 -0.02 0.07 0.05 -0.04 3.22 3.27 1iylC1 VAL 200 H -0.22 0.48 -0.41 -0.55 8.24 7.55 1iylC1 VAL 200 HA 0.26 0.06 0.52 -0.75 4.13 4.21 1iylC1 VAL 200 HB -0.37 0.07 0.11 -0.04 2.12 1.89 1iylC1 VAL 200 HG13 -0.39 -0.04 -0.13 -0.04 0.97 0.37 1iylC1 VAL 200 HG23 -0.93 0.12 0.03 -0.04 0.95 0.13 1iylC1 ASN 201 H -0.32 0.80 0.09 -0.55 8.53 8.55 1iylC1 ASN 201 HA -1.17 0.12 0.37 -0.75 4.76 3.33 1iylC1 ASN 201 HB2 -0.28 0.15 0.09 -0.04 2.88 2.79 1iylC1 ASN 201 HB3 -0.57 -0.09 0.02 -0.04 2.79 2.11 1iylC1 ASN 201 HD21 -0.29 -0.08 -0.04 -0.04 7.03 6.58 1iylC1 ASN 201 HD22 -0.80 0.25 0.07 -0.04 7.74 7.23 1iylC1 LYS 202 H -0.14 0.30 -0.98 -0.55 8.42 7.04 1iylC1 LYS 202 HA -0.06 0.02 0.53 -0.75 4.32 4.05 1iylC1 LYS 202 HB2 -0.02 0.19 0.07 -0.04 1.87 2.07 1iylC1 LYS 202 HB3 -0.03 -0.10 0.17 -0.04 1.79 1.79 1iylC1 LYS 202 HG2 -0.09 0.25 -0.02 -0.04 1.46 1.57 1iylC1 LYS 202 HG3 -0.05 -0.06 -0.02 -0.04 1.46 1.30 1iylC1 LYS 202 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 1iylC1 LYS 202 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1iylC1 LYS 202 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1iylC1 LYS 202 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.93 1iylC1 GLN 203 H -0.21 0.15 -0.67 -0.55 8.47 7.19 1iylC1 GLN 203 HA -0.01 0.05 0.51 -0.75 4.36 4.16 1iylC1 GLN 203 HB2 0.14 0.08 0.03 -0.04 2.15 2.35 1iylC1 GLN 203 HB3 0.05 -0.09 0.17 -0.04 2.02 2.11 1iylC1 GLN 203 HG2 0.06 0.01 -1.01 -0.04 2.40 1.41 1iylC1 GLN 203 HG3 0.31 -0.05 -0.07 -0.04 2.39 2.54 1iylC1 GLN 203 HE21 -0.11 -0.14 0.09 -0.04 6.97 6.76 1iylC1 GLN 203 HE22 -0.04 0.04 0.34 -0.04 7.69 7.99 1iylC1 ASN 204 H -0.06 0.26 0.08 -0.55 8.53 8.27 1iylC1 ASN 204 HA 0.66 0.05 0.31 -0.75 4.76 5.03 1iylC1 ASN 204 HB2 0.19 -0.05 -0.16 -0.04 2.88 2.82 1iylC1 ASN 204 HB3 0.18 0.11 0.08 -0.04 2.79 3.12 1iylC1 ASN 204 HD21 0.14 -0.03 0.07 -0.04 7.03 7.16 1iylC1 ASN 204 HD22 0.16 0.01 0.09 -0.04 7.74 7.97 1iylC1 ILE 205 H -0.49 0.16 -0.44 -0.55 8.25 6.93 1iylC1 ILE 205 HA -0.02 0.17 0.84 -0.75 4.18 4.42 1iylC1 ILE 205 HB -0.20 0.01 -0.07 -0.04 1.89 1.59 1iylC1 ILE 205 HG12 0.03 0.01 -0.15 -0.04 1.49 1.34 1iylC1 ILE 205 HG13 0.02 0.25 -0.26 -0.04 1.21 1.19 1iylC1 ILE 205 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.72 1iylC1 ILE 205 HD13 0.22 -0.01 -0.10 -0.04 0.88 0.94 1iylC1 TRP 206 H 0.25 0.22 0.09 -0.55 7.97 7.98 1iylC1 TRP 206 HA -0.02 0.21 0.96 -0.75 4.62 5.01 1iylC1 TRP 206 HB2 0.03 0.03 0.08 -0.04 3.23 3.33 1iylC1 TRP 206 HB3 0.00 -0.02 0.14 -0.04 3.23 3.31 1iylC1 TRP 206 HD1 0.01 0.16 -0.21 -0.04 7.22 7.15 1iylC1 TRP 206 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.09 1iylC1 TRP 206 HE3 -0.02 -0.01 -0.01 -0.04 7.59 7.50 1iylC1 TRP 206 HZ2 0.00 -0.04 0.07 -0.04 7.44 7.42 1iylC1 TRP 206 HZ3 -0.02 -0.03 -0.01 -0.04 7.13 7.03 1iylC1 TRP 206 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 1iylC1 GLN 207 H 0.07 0.24 0.02 -0.55 8.47 8.25 1iylC1 GLN 207 HA 0.19 0.38 0.77 -0.75 4.36 4.95 1iylC1 GLN 207 HB2 0.17 -0.09 -0.01 -0.04 2.15 2.17 1iylC1 GLN 207 HB3 0.26 -0.07 -0.07 -0.04 2.02 2.09 1iylC1 GLN 207 HG2 0.22 -0.16 -0.06 -0.04 2.40 2.36 1iylC1 GLN 207 HG3 0.29 0.51 0.24 -0.04 2.39 3.39 1iylC1 GLN 207 HE21 0.28 -0.17 -0.00 -0.04 6.97 7.04 1iylC1 GLN 207 HE22 0.33 0.47 0.19 -0.04 7.69 8.64 1iylC1 ALA 208 H 0.29 0.30 0.27 -0.55 8.40 8.72 1iylC1 ALA 208 HA 0.16 0.14 0.95 -0.75 4.34 4.83 1iylC1 ALA 208 HB3 0.16 0.01 -0.12 -0.04 1.41 1.42 1iylC1 LEU 209 H 0.19 0.69 0.46 -0.55 8.37 9.16 1iylC1 LEU 209 HA -0.02 0.46 1.19 -0.75 4.35 5.22 1iylC1 LEU 209 HB2 0.03 0.01 -0.07 -0.04 1.64 1.58 1iylC1 LEU 209 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 1iylC1 LEU 209 HG -0.14 0.11 -0.01 -0.04 1.64 1.56 1iylC1 LEU 209 HD13 -0.25 -0.01 -0.18 -0.04 0.93 0.45 1iylC1 LEU 209 HD23 0.07 -0.10 -0.05 -0.04 0.89 0.77 1iylC1 TYR 210 H -0.23 0.30 0.35 -0.55 8.29 8.16 1iylC1 TYR 210 HA -0.02 0.04 0.54 -0.75 4.56 4.38 1iylC1 TYR 210 HB2 -0.03 0.07 0.07 -0.04 3.06 3.13 1iylC1 TYR 210 HB3 0.01 0.07 0.23 -0.04 2.98 3.25 1iylC1 TYR 210 HD2 -0.04 0.00 -0.54 -0.04 7.15 6.54 1iylC1 TYR 210 HE2 -0.08 -0.00 -0.20 -0.04 6.85 6.53 1iylC1 THR 211 H 0.03 0.23 0.24 -0.55 8.28 8.23 1iylC1 THR 211 HA -0.06 0.59 1.13 -0.75 4.39 5.29 1iylC1 THR 211 HB -0.23 -0.07 -0.02 -0.04 4.32 3.96 1iylC1 THR 211 HG23 -0.90 -0.02 -0.22 -0.04 1.22 0.03 1iylC1 GLY 212 H 0.10 0.33 0.35 -0.55 8.43 8.66 1iylC1 GLY 212 HA2 0.03 0.05 0.46 -0.51 4.01 4.04 1iylC1 GLY 212 HA3 0.03 0.09 0.34 -0.51 4.01 3.96 1iylC1 GLY 213 H 0.01 0.12 0.14 -0.55 8.43 8.16 1iylC1 GLY 213 HA2 0.04 0.07 0.46 -0.51 4.01 4.08 1iylC1 GLY 213 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 1iylC1 SER 214 H 0.06 0.21 0.24 -0.55 8.46 8.43 1iylC1 SER 214 HA 0.13 0.01 0.31 -0.75 4.49 4.18 1iylC1 SER 214 HB2 -0.01 -0.00 0.22 -0.04 3.95 4.12 1iylC1 SER 214 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 1iylC1 ILE 215 H 0.12 0.04 0.17 -0.55 8.25 8.02 1iylC1 ILE 215 HA 0.03 0.16 0.86 -0.75 4.18 4.47 1iylC1 ILE 215 HB -0.00 -0.06 -0.01 -0.04 1.89 1.77 1iylC1 ILE 215 HG12 -0.01 0.66 0.17 -0.04 1.49 2.26 1iylC1 ILE 215 HG13 -0.06 -0.51 0.18 -0.04 1.21 0.78 1iylC1 ILE 215 HG23 0.00 -0.02 -0.29 -0.04 0.93 0.58 1iylC1 ILE 215 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 1iylC1 LEU 216 H -0.06 0.07 0.09 -0.55 8.37 7.92 1iylC1 LEU 216 HA -0.03 0.03 0.28 -0.75 4.35 3.88 1iylC1 LEU 216 HB2 -0.66 -0.05 -0.06 -0.04 1.64 0.83 1iylC1 LEU 216 HB3 -0.24 0.13 -0.11 -0.04 1.64 1.38 1iylC1 LEU 216 HG -0.39 0.01 -0.08 -0.04 1.64 1.14 1iylC1 LEU 216 HD13 -0.12 0.00 -0.02 -0.04 0.93 0.76 1iylC1 LEU 216 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 1iylC1 PRO 217 HA 0.06 0.01 0.49 -0.51 4.44 4.48 1iylC1 PRO 217 HB2 0.04 0.05 0.06 -0.04 2.28 2.38 1iylC1 PRO 217 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 1iylC1 PRO 217 HG2 0.01 0.07 0.12 -0.04 2.03 2.18 1iylC1 PRO 217 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1iylC1 PRO 217 HD2 -0.06 0.03 0.13 -0.04 3.68 3.75 1iylC1 PRO 217 HD3 -0.00 0.10 0.15 -0.04 3.65 3.86 1iylC1 THR 218 H 0.05 0.13 0.20 -0.55 8.28 8.11 1iylC1 THR 218 HA -0.01 0.04 0.42 -0.75 4.39 4.09 1iylC1 THR 218 HB -0.02 0.03 0.01 -0.04 4.32 4.29 1iylC1 THR 218 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 1iylC1 PRO 219 HA -0.76 0.10 0.61 -0.51 4.44 3.88 1iylC1 PRO 219 HB2 -0.40 0.18 0.18 -0.04 2.28 2.21 1iylC1 PRO 219 HB3 -0.85 -0.03 0.02 -0.04 2.02 1.12 1iylC1 PRO 219 HG2 -0.12 -0.03 0.07 -0.04 2.03 1.91 1iylC1 PRO 219 HG3 -0.08 0.01 0.03 -0.04 2.03 1.94 1iylC1 PRO 219 HD2 -0.04 0.03 0.19 -0.04 3.68 3.82 1iylC1 PRO 219 HD3 -0.00 0.23 0.03 -0.04 3.65 3.87 1iylC1 LEU 220 H -0.35 0.22 0.24 -0.55 8.37 7.94 1iylC1 LEU 220 HA -0.10 0.11 0.36 -0.75 4.35 3.97 1iylC1 LEU 220 HB2 -0.13 -0.05 0.03 -0.04 1.64 1.44 1iylC1 LEU 220 HB3 -0.11 -0.09 -0.12 -0.04 1.64 1.27 1iylC1 LEU 220 HG -0.09 -0.07 -0.15 -0.04 1.64 1.28 1iylC1 LEU 220 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 1iylC1 LEU 220 HD23 -0.13 -0.02 -0.16 -0.04 0.89 0.53 1iylC1 THR 221 H -0.16 0.26 -0.40 -0.55 8.28 7.43 1iylC1 THR 221 HA -0.04 0.16 0.36 -0.75 4.39 4.11 1iylC1 THR 221 HB -0.06 0.15 -0.08 -0.04 4.32 4.29 1iylC1 THR 221 HG23 -0.08 -0.04 -0.33 -0.04 1.22 0.73 1iylC1 THR 222 H 0.02 0.17 0.13 -0.55 8.28 8.06 1iylC1 THR 222 HA 0.10 0.16 0.88 -0.75 4.39 4.78 1iylC1 THR 222 HB 0.06 -0.08 0.04 -0.04 4.32 4.29 1iylC1 THR 222 HG23 0.15 0.05 -0.19 -0.04 1.22 1.19 1iylC1 CYS 223 H 0.18 0.38 0.24 -0.55 8.50 8.75 1iylC1 CYS 223 HA 0.08 0.24 0.89 -0.75 4.58 5.03 1iylC1 CYS 223 HB2 0.21 -0.04 0.04 -0.04 2.97 3.15 1iylC1 CYS 223 HB3 0.10 -0.12 0.16 -0.04 2.97 3.06 1iylC1 ARG 224 H 0.03 0.14 0.15 -0.55 8.46 8.23 1iylC1 ARG 224 HA -0.24 0.17 1.05 -0.75 4.34 4.57 1iylC1 ARG 224 HB2 -0.07 -0.02 -0.08 -0.04 1.90 1.69 1iylC1 ARG 224 HB3 -0.07 -0.05 0.01 -0.04 1.80 1.65 1iylC1 ARG 224 HG2 -0.34 0.11 -0.04 -0.04 1.67 1.35 1iylC1 ARG 224 HG3 -1.38 0.14 0.04 -0.04 1.67 0.43 1iylC1 ARG 224 HD2 0.05 0.07 -0.04 -0.04 3.22 3.25 1iylC1 ARG 224 HD3 -0.05 -0.12 -0.03 -0.04 3.22 2.97 1iylC1 TYR 225 H -0.29 0.60 0.16 -0.55 8.29 8.21 1iylC1 TYR 225 HA -0.09 0.05 0.38 -0.75 4.56 4.14 1iylC1 TYR 225 HB2 -0.11 -0.14 0.11 -0.04 3.06 2.88 1iylC1 TYR 225 HB3 -0.23 0.08 0.02 -0.04 2.98 2.81 1iylC1 TYR 225 HD2 0.04 -0.06 -0.08 -0.04 7.15 7.02 1iylC1 TYR 225 HE2 0.07 0.02 -0.09 -0.04 6.85 6.82 1iylC1 GLN 226 H -0.15 0.29 0.25 -0.55 8.47 8.32 1iylC1 GLN 226 HA 0.02 0.13 0.54 -0.75 4.36 4.29 1iylC1 GLN 226 HB2 0.14 0.13 -0.05 -0.04 2.15 2.33 1iylC1 GLN 226 HB3 0.20 0.05 -0.24 -0.04 2.02 1.99 1iylC1 GLN 226 HG2 0.03 0.02 -0.75 -0.04 2.40 1.66 1iylC1 GLN 226 HG3 0.03 -0.05 -0.31 -0.04 2.39 2.03 1iylC1 GLN 226 HE21 0.07 -0.09 -0.17 -0.04 6.97 6.74 1iylC1 GLN 226 HE22 0.14 0.11 -0.36 -0.04 7.69 7.54 1iylC1 HIS 227 H 0.13 0.94 0.22 -0.55 8.41 9.16 1iylC1 HIS 227 HA -0.01 0.19 1.02 -0.75 4.63 5.08 1iylC1 HIS 227 HB2 0.13 0.05 0.00 -0.04 3.26 3.40 1iylC1 HIS 227 HB3 0.12 -0.05 -0.05 -0.04 3.20 3.17 1iylC1 HIS 227 HD2 -0.07 0.03 -0.11 -0.04 6.97 6.77 1iylC1 HIS 227 HE1 0.19 -0.33 -0.00 -0.04 7.75 7.56 1iylC1 ARG 228 H -0.15 0.36 0.14 -0.55 8.46 8.26 1iylC1 ARG 228 HA -0.33 0.31 1.10 -0.75 4.34 4.67 1iylC1 ARG 228 HB2 -2.12 -0.09 -0.13 -0.04 1.90 -0.48 1iylC1 ARG 228 HB3 -0.73 -0.17 0.16 -0.04 1.80 1.01 1iylC1 ARG 228 HG2 -0.67 0.31 -0.23 -0.04 1.67 1.03 1iylC1 ARG 228 HG3 -0.99 -0.06 -0.08 -0.04 1.67 0.50 1iylC1 ARG 228 HD2 -0.29 -0.09 -0.36 -0.04 3.22 2.44 1iylC1 ARG 228 HD3 -0.16 0.04 0.13 -0.04 3.22 3.18 1iylC1 PRO 229 HA -0.18 -0.01 0.57 -0.51 4.44 4.30 1iylC1 PRO 229 HB2 -0.91 0.07 0.06 -0.04 2.28 1.46 1iylC1 PRO 229 HB3 -0.15 -0.08 0.01 -0.04 2.02 1.75 1iylC1 PRO 229 HG2 -0.37 0.03 0.05 -0.04 2.03 1.69 1iylC1 PRO 229 HG3 -0.04 -0.03 0.02 -0.04 2.03 1.94 1iylC1 PRO 229 HD2 -0.47 0.25 0.23 -0.04 3.68 3.64 1iylC1 PRO 229 HD3 -0.11 0.13 -0.09 -0.04 3.65 3.54 1iylC1 ILE 230 H -0.13 0.57 0.34 -0.55 8.25 8.48 1iylC1 ILE 230 HA -0.06 0.27 0.83 -0.75 4.18 4.47 1iylC1 ILE 230 HB -0.08 -0.04 -0.37 -0.04 1.89 1.36 1iylC1 ILE 230 HG12 -0.08 -0.09 -0.17 -0.04 1.49 1.11 1iylC1 ILE 230 HG13 -0.00 -0.08 -0.24 -0.04 1.21 0.84 1iylC1 ILE 230 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1iylC1 ILE 230 HD13 -0.10 0.07 -0.08 -0.04 0.88 0.73 1iylC1 ASN 231 H -0.09 0.43 0.24 -0.55 8.53 8.56 1iylC1 ASN 231 HA 0.03 0.18 0.79 -0.75 4.76 5.01 1iylC1 ASN 231 HB2 -0.04 0.19 0.04 -0.04 2.88 3.03 1iylC1 ASN 231 HB3 -0.09 -0.06 0.31 -0.04 2.79 2.91 1iylC1 ASN 231 HD21 -0.05 -0.04 -0.01 -0.04 7.03 6.89 1iylC1 ASN 231 HD22 -0.06 0.11 -0.00 -0.04 7.74 7.75 1iylC1 TRP 232 H 0.25 0.34 -0.05 -0.55 7.97 7.96 1iylC1 TRP 232 HA -0.04 0.10 0.41 -0.75 4.62 4.33 1iylC1 TRP 232 HB2 0.13 0.20 0.03 -0.04 3.23 3.55 1iylC1 TRP 232 HB3 0.08 -0.16 0.15 -0.04 3.23 3.26 1iylC1 TRP 232 HD1 -0.25 0.09 -0.03 -0.04 7.22 6.99 1iylC1 TRP 232 HE1 0.08 0.10 -0.06 -0.04 10.20 10.28 1iylC1 TRP 232 HE3 0.03 -0.08 -0.08 -0.04 7.59 7.42 1iylC1 TRP 232 HZ2 -0.04 0.24 -0.16 -0.04 7.44 7.44 1iylC1 TRP 232 HZ3 -0.17 -0.07 0.00 -0.04 7.13 6.85 1iylC1 TRP 232 HH2 -0.57 0.02 -0.11 -0.04 7.19 6.49 1iylC1 SER 233 H 0.42 0.18 0.05 -0.55 8.46 8.56 1iylC1 SER 233 HA 0.23 0.02 0.34 -0.75 4.49 4.33 1iylC1 SER 233 HB2 0.19 0.01 0.08 -0.04 3.95 4.20 1iylC1 SER 233 HB3 0.24 0.01 0.11 -0.04 3.93 4.25 1iylC1 LYS 234 H -0.07 0.17 -0.63 -0.55 8.42 7.34 1iylC1 LYS 234 HA -0.06 0.08 0.66 -0.75 4.32 4.24 1iylC1 LYS 234 HB2 -0.15 -0.00 0.03 -0.04 1.87 1.71 1iylC1 LYS 234 HB3 -0.17 0.14 0.06 -0.04 1.79 1.77 1iylC1 LYS 234 HG2 -0.39 -0.01 -0.18 -0.04 1.46 0.84 1iylC1 LYS 234 HG3 -1.04 -0.06 0.09 -0.04 1.46 0.41 1iylC1 LYS 234 HD2 -0.32 0.01 0.02 -0.04 1.69 1.36 1iylC1 LYS 234 HD3 -0.22 0.03 0.01 -0.04 1.68 1.47 1iylC1 LYS 234 HE2 -0.27 -0.08 0.07 -0.04 2.99 2.67 1iylC1 LYS 234 HE3 -0.50 -0.06 0.06 -0.04 2.99 2.45 1iylC1 LEU 235 H -0.30 0.72 0.20 -0.55 8.37 8.45 1iylC1 LEU 235 HA -0.16 0.03 0.53 -0.75 4.35 3.99 1iylC1 LEU 235 HB2 -0.45 0.15 0.21 -0.04 1.64 1.51 1iylC1 LEU 235 HB3 0.03 -0.15 0.05 -0.04 1.64 1.53 1iylC1 LEU 235 HG -0.23 0.14 0.08 -0.04 1.64 1.60 1iylC1 LEU 235 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 1iylC1 LEU 235 HD23 -0.48 -0.03 -0.06 -0.04 0.89 0.28 1iylC1 HIS 236 H -0.46 0.29 -0.30 -0.55 8.41 7.39 1iylC1 HIS 236 HA -0.46 0.21 0.26 -0.75 4.63 3.88 1iylC1 HIS 236 HB2 -1.49 -0.04 -0.04 -0.04 3.26 1.65 1iylC1 HIS 236 HB3 -0.35 0.12 0.04 -0.04 3.20 2.98 1iylC1 HIS 236 HD2 0.08 -0.03 -0.05 -0.04 6.97 6.92 1iylC1 HIS 236 HE1 0.10 -0.02 -0.03 -0.04 7.75 7.75 1iylC1 ASP 237 H -0.10 0.21 -0.25 -0.55 8.40 7.71 1iylC1 ASP 237 HA -0.21 0.07 0.41 -0.75 4.63 4.15 1iylC1 ASP 237 HB2 0.15 0.06 0.14 -0.04 2.71 3.02 1iylC1 ASP 237 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1iylC1 VAL 238 H -0.02 0.27 -0.16 -0.55 8.24 7.78 1iylC1 VAL 238 HA -0.05 0.05 0.29 -0.75 4.13 3.67 1iylC1 VAL 238 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1iylC1 VAL 238 HG13 0.06 0.02 0.03 -0.04 0.97 1.04 1iylC1 VAL 238 HG23 0.09 0.01 -0.12 -0.04 0.95 0.90 1iylC1 GLY 239 H -0.14 0.22 -1.38 -0.55 8.43 6.58 1iylC1 GLY 239 HA2 -0.17 0.08 0.14 -0.51 4.01 3.56 1iylC1 GLY 239 HA3 -0.10 0.01 0.29 -0.51 4.01 3.70 1iylC1 PHE 240 H 0.05 0.28 -0.38 -0.55 8.34 7.74 1iylC1 PHE 240 HA -0.11 0.02 0.32 -0.75 4.62 4.09 1iylC1 PHE 240 HB2 -0.11 -0.04 -0.00 -0.04 3.15 2.96 1iylC1 PHE 240 HB3 -0.22 0.05 0.12 -0.04 3.06 2.97 1iylC1 PHE 240 HD2 -0.31 -0.03 -0.05 -0.04 7.28 6.85 1iylC1 PHE 240 HE2 -0.41 -0.03 -0.09 -0.04 7.38 6.81 1iylC1 PHE 240 HZ -0.91 -0.00 -0.11 -0.04 7.32 6.27 1iylC1 SER 241 H -0.22 0.08 -0.09 -0.55 8.46 7.68 1iylC1 SER 241 HA -0.58 0.09 0.64 -0.75 4.49 3.90 1iylC1 SER 241 HB2 -0.60 -0.05 -0.00 -0.04 3.95 3.26 1iylC1 SER 241 HB3 -0.18 -0.08 0.03 -0.04 3.93 3.66 1iylC1 HIS 242 H -0.02 0.10 0.06 -0.55 8.41 8.00 1iylC1 HIS 242 HA 0.11 0.11 0.32 -0.75 4.63 4.41 1iylC1 HIS 242 HB2 0.03 -0.01 -0.09 -0.04 3.26 3.15 1iylC1 HIS 242 HB3 0.06 -0.04 0.07 -0.04 3.20 3.24 1iylC1 HIS 242 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.88 1iylC1 HIS 242 HE1 -0.07 -0.03 0.02 -0.04 7.75 7.62 1iylC1 LEU 243 H 0.26 0.16 0.07 -0.55 8.37 8.31 1iylC1 LEU 243 HA 0.22 0.21 0.86 -0.75 4.35 4.89 1iylC1 LEU 243 HB2 0.17 -0.03 -0.08 -0.04 1.64 1.66 1iylC1 LEU 243 HB3 0.17 -0.04 0.08 -0.04 1.64 1.80 1iylC1 LEU 243 HG 0.02 0.23 -0.19 -0.04 1.64 1.65 1iylC1 LEU 243 HD13 -0.06 -0.05 -0.26 -0.04 0.93 0.53 1iylC1 LEU 243 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1iylC1 PRO 244 HA 0.03 0.07 0.47 -0.51 4.44 4.50 1iylC1 PRO 244 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.28 1iylC1 PRO 244 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1iylC1 PRO 244 HG2 0.03 0.03 0.01 -0.04 2.03 2.05 1iylC1 PRO 244 HG3 0.05 0.02 -0.07 -0.04 2.03 2.00 1iylC1 PRO 244 HD2 0.02 0.05 0.13 -0.04 3.68 3.84 1iylC1 PRO 244 HD3 0.13 0.27 0.06 -0.04 3.65 4.08 1iylC1 PRO 245 HA 0.01 0.04 0.35 -0.51 4.44 4.32 1iylC1 PRO 245 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.25 1iylC1 PRO 245 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1iylC1 PRO 245 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 1iylC1 PRO 245 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1iylC1 PRO 245 HD2 -0.00 0.10 0.12 -0.04 3.68 3.87 1iylC1 PRO 245 HD3 0.01 0.12 0.21 -0.04 3.65 3.94 1iylC1 ASN 246 H -0.00 0.07 0.14 -0.55 8.53 8.19 1iylC1 ASN 246 HA -0.01 -0.02 0.34 -0.75 4.76 4.32 1iylC1 ASN 246 HB2 -0.01 -0.05 -0.12 -0.04 2.88 2.65 1iylC1 ASN 246 HB3 -0.02 0.06 0.19 -0.04 2.79 2.98 1iylC1 ASN 246 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1iylC1 ASN 246 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1iylC1 GLN 247 H -0.02 0.14 -0.13 -0.55 8.47 7.91 1iylC1 GLN 247 HA -0.07 0.10 0.70 -0.75 4.36 4.34 1iylC1 GLN 247 HB2 -0.05 0.36 -0.14 -0.04 2.15 2.28 1iylC1 GLN 247 HB3 -0.13 -0.17 0.01 -0.04 2.02 1.69 1iylC1 GLN 247 HG2 -0.05 0.30 -0.45 -0.04 2.40 2.16 1iylC1 GLN 247 HG3 -0.07 -0.07 -0.11 -0.04 2.39 2.10 1iylC1 GLN 247 HE21 -0.09 -0.10 0.08 -0.04 6.97 6.82 1iylC1 GLN 247 HE22 -0.06 0.54 0.36 -0.04 7.69 8.49 1iylC1 THR 248 H -0.14 0.21 0.15 -0.55 8.28 7.96 1iylC1 THR 248 HA -0.06 0.23 0.76 -0.75 4.39 4.56 1iylC1 THR 248 HB -0.03 0.07 0.05 -0.04 4.32 4.38 1iylC1 THR 248 HG23 -0.05 0.05 -0.31 -0.04 1.22 0.86 1iylC1 LYS 249 H -0.01 0.24 0.14 -0.55 8.42 8.23 1iylC1 LYS 249 HA -0.24 0.09 0.46 -0.75 4.32 3.88 1iylC1 LYS 249 HB2 0.14 0.04 0.06 -0.04 1.87 2.07 1iylC1 LYS 249 HB3 0.35 0.08 0.14 -0.04 1.79 2.32 1iylC1 LYS 249 HG2 0.13 0.10 0.09 -0.04 1.46 1.74 1iylC1 LYS 249 HG3 0.09 0.05 0.17 -0.04 1.46 1.73 1iylC1 LYS 249 HD2 0.00 -0.22 0.11 -0.04 1.69 1.54 1iylC1 LYS 249 HD3 0.04 0.08 0.09 -0.04 1.68 1.85 1iylC1 LYS 249 HE2 0.02 0.04 0.03 -0.04 2.99 3.05 1iylC1 LYS 249 HE3 0.05 0.07 0.05 -0.04 2.99 3.12 1iylC1 SER 250 H -0.01 0.15 -0.07 -0.55 8.46 7.98 1iylC1 SER 250 HA -0.03 0.05 0.24 -0.75 4.49 4.00 1iylC1 SER 250 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 1iylC1 SER 250 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 1iylC1 SER 251 H -0.19 0.33 -1.31 -0.55 8.46 6.75 1iylC1 SER 251 HA -0.13 0.16 0.76 -0.75 4.49 4.53 1iylC1 SER 251 HB2 -0.22 0.03 0.23 -0.04 3.95 3.95 1iylC1 SER 251 HB3 -0.14 0.05 0.07 -0.04 3.93 3.86 1iylC1 MET 252 H -0.44 0.39 0.30 -0.55 8.47 8.17 1iylC1 MET 252 HA -0.49 0.11 0.50 -0.75 4.52 3.89 1iylC1 MET 252 HB2 -1.58 -0.13 0.22 -0.04 2.15 0.62 1iylC1 MET 252 HB3 -1.02 0.06 0.05 -0.04 2.03 1.07 1iylC1 MET 252 HG2 -0.54 -0.03 0.14 -0.04 2.63 2.16 1iylC1 MET 252 HG3 -1.16 -0.02 0.01 -0.04 2.56 1.35 1iylC1 MET 252 HE3 -0.06 0.01 -0.00 -0.04 2.10 2.00 1iylC1 VAL 253 H -0.42 0.42 0.21 -0.55 8.24 7.90 1iylC1 VAL 253 HA 0.17 -0.09 0.31 -0.75 4.13 3.77 1iylC1 VAL 253 HB -0.02 -0.01 -0.09 -0.04 2.12 1.95 1iylC1 VAL 253 HG13 0.07 0.02 -0.21 -0.04 0.97 0.81 1iylC1 VAL 253 HG23 0.24 -0.06 0.00 -0.04 0.95 1.09 1iylC1 ALA 254 H -0.11 0.07 -0.74 -0.55 8.40 7.08 1iylC1 ALA 254 HA -0.03 0.02 0.40 -0.75 4.34 3.98 1iylC1 ALA 254 HB3 -0.07 0.03 0.00 -0.04 1.41 1.33 1iylC1 SER 255 H -0.24 0.42 0.05 -0.55 8.46 8.14 1iylC1 SER 255 HA -0.18 -0.01 0.44 -0.75 4.49 3.98 1iylC1 SER 255 HB2 -0.32 -0.03 0.21 -0.04 3.95 3.77 1iylC1 SER 255 HB3 -0.68 -0.01 0.18 -0.04 3.93 3.38 1iylC1 TYR 256 H -0.08 0.28 -0.44 -0.55 8.29 7.50 1iylC1 TYR 256 HA -0.03 0.24 0.84 -0.75 4.56 4.85 1iylC1 TYR 256 HB2 0.06 -0.15 -0.04 -0.04 3.06 2.89 1iylC1 TYR 256 HB3 0.03 0.20 0.11 -0.04 2.98 3.28 1iylC1 TYR 256 HD2 -0.05 0.00 -0.10 -0.04 7.15 6.96 1iylC1 TYR 256 HE2 -0.14 -0.01 -0.01 -0.04 6.85 6.65 1iylC1 THR 257 H 0.01 0.40 -0.32 -0.55 8.28 7.82 1iylC1 THR 257 HA 0.04 0.11 0.80 -0.75 4.39 4.58 1iylC1 THR 257 HB -0.01 0.02 0.08 -0.04 4.32 4.38 1iylC1 THR 257 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1iylC1 LEU 258 H -0.00 0.20 0.22 -0.55 8.37 8.25 1iylC1 LEU 258 HA -0.02 0.14 0.79 -0.75 4.35 4.51 1iylC1 LEU 258 HB2 -0.03 0.03 -0.00 -0.04 1.64 1.59 1iylC1 LEU 258 HB3 -0.04 -0.04 0.09 -0.04 1.64 1.61 1iylC1 LEU 258 HG -0.00 0.06 -0.60 -0.04 1.64 1.06 1iylC1 LEU 258 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1iylC1 LEU 258 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 1iylC1 PRO 259 HA -0.02 0.02 0.41 -0.51 4.44 4.34 1iylC1 PRO 259 HB2 -0.03 0.18 0.07 -0.04 2.28 2.46 1iylC1 PRO 259 HB3 -0.02 -0.06 0.18 -0.04 2.02 2.08 1iylC1 PRO 259 HG2 -0.02 0.00 0.09 -0.04 2.03 2.05 1iylC1 PRO 259 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 1iylC1 PRO 259 HD2 -0.03 0.12 0.18 -0.04 3.68 3.91 1iylC1 PRO 259 HD3 -0.02 0.17 0.18 -0.04 3.65 3.93 1iylC1 ASN 260 H -0.02 0.06 0.19 -0.55 8.53 8.22 1iylC1 ASN 260 HA -0.03 0.26 0.81 -0.75 4.76 5.05 1iylC1 ASN 260 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 1iylC1 ASN 260 HB3 -0.02 0.01 0.14 -0.04 2.79 2.88 1iylC1 ASN 260 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 1iylC1 ASN 260 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 1iylC1 ASN 261 H -0.02 0.05 -0.01 -0.55 8.53 8.00 1iylC1 ASN 261 HA -0.02 0.22 0.63 -0.75 4.76 4.84 1iylC1 ASN 261 HB2 -0.01 -0.08 -0.06 -0.04 2.88 2.69 1iylC1 ASN 261 HB3 -0.00 0.10 0.04 -0.04 2.79 2.88 1iylC1 ASN 261 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.89 1iylC1 ASN 261 HD22 -0.01 -0.05 -0.10 -0.04 7.74 7.54 1iylC1 PRO 262 HA -0.03 0.00 0.48 -0.51 4.44 4.39 1iylC1 PRO 262 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 1iylC1 PRO 262 HB3 -0.01 -0.01 -0.00 -0.04 2.02 1.95 1iylC1 PRO 262 HG2 -0.01 0.07 0.01 -0.04 2.03 2.05 1iylC1 PRO 262 HG3 -0.05 0.07 -0.07 -0.04 2.03 1.94 1iylC1 PRO 262 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 1iylC1 PRO 262 HD3 -0.02 0.18 0.13 -0.04 3.65 3.90 1iylC1 LYS 263 H -0.01 0.09 0.13 -0.55 8.42 8.07 1iylC1 LYS 263 HA -0.00 0.11 0.45 -0.75 4.32 4.12 1iylC1 LYS 263 HB2 -0.01 -0.09 0.18 -0.04 1.87 1.92 1iylC1 LYS 263 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 1iylC1 LYS 263 HG2 -0.01 0.02 0.02 -0.04 1.46 1.44 1iylC1 LYS 263 HG3 -0.02 0.06 0.08 -0.04 1.46 1.54 1iylC1 LYS 263 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 1iylC1 LYS 263 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1iylC1 LYS 263 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1iylC1 LYS 263 HE3 -0.02 0.06 0.03 -0.04 2.99 3.02 1iylC1 LEU 264 H 0.01 0.07 0.01 -0.55 8.37 7.90 1iylC1 LEU 264 HA 0.02 -0.05 0.33 -0.75 4.35 3.89 1iylC1 LEU 264 HB2 0.04 -0.02 0.02 -0.04 1.64 1.64 1iylC1 LEU 264 HB3 0.03 0.06 -0.14 -0.04 1.64 1.55 1iylC1 LEU 264 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 1iylC1 LEU 264 HD13 0.05 0.01 -0.17 -0.04 0.93 0.78 1iylC1 LEU 264 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1iylC1 LYS 265 H 0.02 0.02 0.19 -0.55 8.42 8.09 1iylC1 LYS 265 HA 0.02 0.10 0.48 -0.75 4.32 4.16 1iylC1 LYS 265 HB2 0.02 -0.04 0.02 -0.04 1.87 1.83 1iylC1 LYS 265 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1iylC1 LYS 265 HG2 0.02 -0.10 0.15 -0.04 1.46 1.49 1iylC1 LYS 265 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 1iylC1 LYS 265 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 1iylC1 LYS 265 HD3 0.01 0.48 0.14 -0.04 1.68 2.26 1iylC1 LYS 265 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1iylC1 LYS 265 HE3 0.01 -0.09 -0.06 -0.04 2.99 2.81 1iylC1 GLY 266 H 0.02 0.17 0.18 -0.55 8.43 8.25 1iylC1 GLY 266 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 1iylC1 GLY 266 HA3 0.03 0.23 0.69 -0.51 4.01 4.45 1iylC1 LEU 267 H 0.04 0.30 -0.11 -0.55 8.37 8.05 1iylC1 LEU 267 HA 0.05 0.19 0.60 -0.75 4.35 4.43 1iylC1 LEU 267 HB2 0.04 0.04 0.00 -0.04 1.64 1.68 1iylC1 LEU 267 HB3 0.04 -0.01 0.11 -0.04 1.64 1.74 1iylC1 LEU 267 HG 0.09 0.11 -0.15 -0.04 1.64 1.65 1iylC1 LEU 267 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.74 1iylC1 LEU 267 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.63 1iylC1 ARG 268 H 0.07 0.50 0.45 -0.55 8.46 8.93 1iylC1 ARG 268 HA 0.11 0.17 0.90 -0.75 4.34 4.76 1iylC1 ARG 268 HB2 0.03 0.06 0.08 -0.04 1.90 2.03 1iylC1 ARG 268 HB3 0.04 -0.03 -0.01 -0.04 1.80 1.76 1iylC1 ARG 268 HG2 0.04 0.29 0.05 -0.04 1.67 2.01 1iylC1 ARG 268 HG3 0.04 -0.02 0.17 -0.04 1.67 1.82 1iylC1 ARG 268 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1iylC1 ARG 268 HD3 0.02 -0.13 -0.02 -0.04 3.22 3.05 1iylC1 PRO 269 HA -0.30 0.13 0.55 -0.51 4.44 4.31 1iylC1 PRO 269 HB2 -0.06 -0.05 -0.01 -0.04 2.28 2.12 1iylC1 PRO 269 HB3 -0.17 0.09 0.13 -0.04 2.02 2.03 1iylC1 PRO 269 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1iylC1 PRO 269 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1iylC1 PRO 269 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 1iylC1 PRO 269 HD3 0.11 0.19 0.22 -0.04 3.65 4.13 1iylC1 MET 270 H -0.17 0.50 0.32 -0.55 8.47 8.57 1iylC1 MET 270 HA -0.03 0.05 0.81 -0.75 4.52 4.60 1iylC1 MET 270 HB2 -0.01 -0.00 -0.25 -0.04 2.15 1.85 1iylC1 MET 270 HB3 -0.06 0.15 0.07 -0.04 2.03 2.14 1iylC1 MET 270 HG2 -0.04 -0.00 -0.46 -0.04 2.63 2.08 1iylC1 MET 270 HG3 -0.04 -0.12 -0.14 -0.04 2.56 2.21 1iylC1 MET 270 HE3 0.01 -0.01 -0.27 -0.04 2.10 1.79 1iylC1 THR 271 H -0.02 0.07 0.14 -0.55 8.28 7.92 1iylC1 THR 271 HA -0.03 0.38 0.96 -0.75 4.39 4.94 1iylC1 THR 271 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 1iylC1 THR 271 HG23 -0.02 0.07 -0.15 -0.04 1.22 1.08 1iylC1 GLY 272 H -0.01 0.28 0.13 -0.55 8.43 8.28 1iylC1 GLY 272 HA2 0.01 0.08 0.29 -0.51 4.01 3.89 1iylC1 GLY 272 HA3 0.01 0.09 0.32 -0.51 4.01 3.91 1iylC1 LYS 273 H -0.00 0.03 -0.57 -0.55 8.42 7.32 1iylC1 LYS 273 HA 0.00 0.13 0.55 -0.75 4.32 4.25 1iylC1 LYS 273 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.85 1iylC1 LYS 273 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 1iylC1 LYS 273 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.33 1iylC1 LYS 273 HG3 -0.00 0.06 -0.00 -0.04 1.46 1.47 1iylC1 LYS 273 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1iylC1 LYS 273 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 1iylC1 LYS 273 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1iylC1 LYS 273 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1iylC1 ASP 274 H -0.01 0.28 -0.01 -0.55 8.40 8.12 1iylC1 ASP 274 HA -0.02 0.06 0.42 -0.75 4.63 4.33 1iylC1 ASP 274 HB2 -0.03 0.11 -0.00 -0.04 2.71 2.75 1iylC1 ASP 274 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 1iylC1 VAL 275 H 0.01 0.27 -0.62 -0.55 8.24 7.36 1iylC1 VAL 275 HA 0.11 0.05 0.19 -0.75 4.13 3.73 1iylC1 VAL 275 HB 0.05 0.17 0.01 -0.04 2.12 2.31 1iylC1 VAL 275 HG13 0.19 -0.01 -0.22 -0.04 0.97 0.89 1iylC1 VAL 275 HG23 0.08 0.02 -0.13 -0.04 0.95 0.88 1iylC1 SER 276 H -0.02 0.31 -0.20 -0.55 8.46 7.99 1iylC1 SER 276 HA -0.09 0.03 0.38 -0.75 4.49 4.05 1iylC1 SER 276 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 1iylC1 SER 276 HB3 -0.03 0.07 0.07 -0.04 3.93 3.99 1iylC1 THR 277 H -0.07 0.22 -0.30 -0.55 8.28 7.58 1iylC1 THR 277 HA -0.09 0.13 0.61 -0.75 4.39 4.29 1iylC1 THR 277 HB -0.06 0.03 0.16 -0.04 4.32 4.41 1iylC1 THR 277 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1iylC1 VAL 278 H -0.13 0.61 0.10 -0.55 8.24 8.28 1iylC1 VAL 278 HA -0.17 0.01 0.27 -0.75 4.13 3.48 1iylC1 VAL 278 HB -0.15 0.06 -0.06 -0.04 2.12 1.93 1iylC1 VAL 278 HG13 -0.84 0.01 -0.23 -0.04 0.97 -0.13 1iylC1 VAL 278 HG23 -0.16 0.04 -0.03 -0.04 0.95 0.76 1iylC1 LEU 279 H -0.40 0.33 -0.72 -0.55 8.37 7.03 1iylC1 LEU 279 HA -1.00 0.03 0.32 -0.75 4.35 2.95 1iylC1 LEU 279 HB2 -0.97 0.09 -0.00 -0.04 1.64 0.71 1iylC1 LEU 279 HB3 -0.46 0.14 -0.02 -0.04 1.64 1.25 1iylC1 LEU 279 HG -0.71 0.02 -0.22 -0.04 1.64 0.68 1iylC1 LEU 279 HD13 -0.86 -0.02 -0.05 -0.04 0.93 -0.03 1iylC1 LEU 279 HD23 -0.23 -0.00 -0.20 -0.04 0.89 0.42 1iylC1 SER 280 H -0.26 0.44 -0.12 -0.55 8.46 7.97 1iylC1 SER 280 HA -0.20 0.04 0.47 -0.75 4.49 4.05 1iylC1 SER 280 HB2 -0.11 0.08 0.18 -0.04 3.95 4.06 1iylC1 SER 280 HB3 -0.07 0.05 0.13 -0.04 3.93 3.99 1iylC1 LEU 281 H -0.13 0.55 -0.17 -0.55 8.37 8.08 1iylC1 LEU 281 HA 0.03 0.01 0.30 -0.75 4.35 3.94 1iylC1 LEU 281 HB2 -0.00 0.00 -0.05 -0.04 1.64 1.55 1iylC1 LEU 281 HB3 -0.06 0.13 0.02 -0.04 1.64 1.69 1iylC1 LEU 281 HG 0.11 0.00 -0.52 -0.04 1.64 1.20 1iylC1 LEU 281 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 1iylC1 LEU 281 HD23 0.08 0.02 -0.36 -0.04 0.89 0.59 1iylC1 LEU 282 H -0.14 0.52 -0.33 -0.55 8.37 7.87 1iylC1 LEU 282 HA 0.18 0.00 0.34 -0.75 4.35 4.13 1iylC1 LEU 282 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 1iylC1 LEU 282 HB3 -0.26 0.13 0.14 -0.04 1.64 1.61 1iylC1 LEU 282 HG 0.16 -0.02 -0.20 -0.04 1.64 1.53 1iylC1 LEU 282 HD13 0.21 -0.02 -0.07 -0.04 0.93 1.01 1iylC1 LEU 282 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1iylC1 TYR 283 H -0.11 0.51 -0.08 -0.55 8.29 8.06 1iylC1 TYR 283 HA -0.02 -0.03 0.30 -0.75 4.56 4.06 1iylC1 TYR 283 HB2 -0.03 0.14 0.13 -0.04 3.06 3.26 1iylC1 TYR 283 HB3 -0.02 -0.03 -0.02 -0.04 2.98 2.87 1iylC1 TYR 283 HD2 -0.01 -0.05 -0.02 -0.04 7.15 7.02 1iylC1 TYR 283 HE2 0.06 -0.00 0.02 -0.04 6.85 6.88 1iylC1 LYS 284 H 0.10 0.45 -0.45 -0.55 8.42 7.96 1iylC1 LYS 284 HA 0.06 0.02 0.46 -0.75 4.32 4.11 1iylC1 LYS 284 HB2 0.10 0.06 0.08 -0.04 1.87 2.07 1iylC1 LYS 284 HB3 0.13 0.08 0.06 -0.04 1.79 2.01 1iylC1 LYS 284 HG2 0.38 -0.03 -0.05 -0.04 1.46 1.71 1iylC1 LYS 284 HG3 0.16 -0.01 0.06 -0.04 1.46 1.62 1iylC1 LYS 284 HD2 0.12 -0.03 -0.01 -0.04 1.69 1.74 1iylC1 LYS 284 HD3 0.10 0.01 -0.02 -0.04 1.68 1.72 1iylC1 LYS 284 HE2 0.15 0.02 -0.01 -0.04 2.99 3.10 1iylC1 LYS 284 HE3 0.26 -0.03 -0.02 -0.04 2.99 3.16 1iylC1 TYR 285 H 0.06 0.50 -0.11 -0.55 8.29 8.19 1iylC1 TYR 285 HA -1.04 0.04 0.65 -0.75 4.56 3.46 1iylC1 TYR 285 HB2 -0.23 -0.10 0.08 -0.04 3.06 2.77 1iylC1 TYR 285 HB3 -0.07 0.15 0.23 -0.04 2.98 3.24 1iylC1 TYR 285 HD2 -0.32 0.06 0.14 -0.04 7.15 6.99 1iylC1 TYR 285 HE2 -0.06 0.06 0.03 -0.04 6.85 6.84 1iylC1 GLN 286 H -0.03 0.55 -0.06 -0.55 8.47 8.39 1iylC1 GLN 286 HA -0.12 0.04 0.43 -0.75 4.36 3.95 1iylC1 GLN 286 HB2 0.04 0.07 0.03 -0.04 2.15 2.25 1iylC1 GLN 286 HB3 0.06 -0.06 -0.12 -0.04 2.02 1.85 1iylC1 GLN 286 HG2 0.11 0.01 -0.04 -0.04 2.40 2.44 1iylC1 GLN 286 HG3 0.17 -0.01 -0.42 -0.04 2.39 2.10 1iylC1 GLN 286 HE21 0.04 -0.09 0.03 -0.04 6.97 6.91 1iylC1 GLN 286 HE22 0.02 0.07 0.01 -0.04 7.69 7.74 1iylC1 GLU 287 H -0.16 0.34 -0.21 -0.55 8.60 8.02 1iylC1 GLU 287 HA -0.10 -0.00 0.25 -0.75 4.29 3.69 1iylC1 GLU 287 HB2 -0.08 0.05 0.10 -0.04 2.09 2.11 1iylC1 GLU 287 HB3 -0.14 0.06 -0.01 -0.04 1.99 1.86 1iylC1 GLU 287 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.23 1iylC1 GLU 287 HG3 -0.07 -0.01 -0.15 -0.04 2.34 2.07 1iylC1 ARG 288 H -0.58 0.21 -0.62 -0.55 8.46 6.92 1iylC1 ARG 288 HA -0.26 0.03 0.34 -0.75 4.34 3.70 1iylC1 ARG 288 HB2 -0.36 -0.06 0.11 -0.04 1.90 1.56 1iylC1 ARG 288 HB3 -0.45 -0.02 0.06 -0.04 1.80 1.34 1iylC1 ARG 288 HG2 -2.30 0.11 -0.09 -0.04 1.67 -0.66 1iylC1 ARG 288 HG3 -1.04 -0.08 -0.12 -0.04 1.67 0.39 1iylC1 ARG 288 HD2 -1.19 0.43 0.13 -0.04 3.22 2.54 1iylC1 ARG 288 HD3 -0.71 -0.12 0.01 -0.04 3.22 2.36 1iylC1 PHE 289 H -0.25 0.46 -0.34 -0.55 8.34 7.65 1iylC1 PHE 289 HA -0.06 0.20 0.96 -0.75 4.62 4.96 1iylC1 PHE 289 HB2 -0.09 -0.06 -0.05 -0.04 3.15 2.90 1iylC1 PHE 289 HB3 -0.07 0.13 -0.01 -0.04 3.06 3.07 1iylC1 PHE 289 HD2 -0.13 0.24 -0.04 -0.04 7.28 7.32 1iylC1 PHE 289 HE2 -0.29 -0.04 -0.13 -0.04 7.38 6.87 1iylC1 PHE 289 HZ -0.17 -0.09 -0.01 -0.04 7.32 7.01 1iylC1 ASP 290 H 0.10 0.24 0.41 -0.55 8.40 8.61 1iylC1 ASP 290 HA 0.03 0.03 0.67 -0.75 4.63 4.61 1iylC1 ASP 290 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 1iylC1 ASP 290 HB3 0.03 -0.03 0.10 -0.04 2.70 2.77 1iylC1 ILE 291 H 0.03 0.44 0.13 -0.55 8.25 8.30 1iylC1 ILE 291 HA 0.00 0.36 1.02 -0.75 4.18 4.81 1iylC1 ILE 291 HB -0.09 0.05 -0.21 -0.04 1.89 1.61 1iylC1 ILE 291 HG12 -0.15 -0.02 -0.25 -0.04 1.49 1.03 1iylC1 ILE 291 HG13 -0.18 0.09 -0.06 -0.04 1.21 1.02 1iylC1 ILE 291 HG23 -0.14 -0.05 0.02 -0.04 0.93 0.72 1iylC1 ILE 291 HD13 -0.36 -0.01 -0.15 -0.04 0.88 0.31 1iylC1 VAL 292 H 0.04 0.60 0.28 -0.55 8.24 8.61 1iylC1 VAL 292 HA 0.01 0.14 0.68 -0.75 4.13 4.20 1iylC1 VAL 292 HB 0.03 0.01 -0.06 -0.04 2.12 2.06 1iylC1 VAL 292 HG13 0.10 0.00 -0.35 -0.04 0.97 0.68 1iylC1 VAL 292 HG23 -0.00 0.03 -0.20 -0.04 0.95 0.74 1iylC1 GLN 293 H -0.01 0.26 0.06 -0.55 8.47 8.23 1iylC1 GLN 293 HA -0.04 0.23 1.04 -0.75 4.36 4.84 1iylC1 GLN 293 HB2 -0.04 -0.08 -0.07 -0.04 2.15 1.92 1iylC1 GLN 293 HB3 -0.20 -0.02 0.10 -0.04 2.02 1.85 1iylC1 GLN 293 HG2 -1.18 -0.01 -0.45 -0.04 2.40 0.73 1iylC1 GLN 293 HG3 -0.28 0.10 -0.07 -0.04 2.39 2.10 1iylC1 GLN 293 HE21 -0.23 0.04 -0.08 -0.04 6.97 6.67 1iylC1 GLN 293 HE22 -0.34 -0.01 -0.09 -0.04 7.69 7.20 1iylC1 LEU 294 H -0.12 0.44 0.10 -0.55 8.37 8.25 1iylC1 LEU 294 HA 0.13 0.06 0.67 -0.75 4.35 4.46 1iylC1 LEU 294 HB2 -0.07 0.00 -0.04 -0.04 1.64 1.49 1iylC1 LEU 294 HB3 0.01 0.05 -0.12 -0.04 1.64 1.54 1iylC1 LEU 294 HG -0.27 0.01 -0.10 -0.04 1.64 1.25 1iylC1 LEU 294 HD13 -0.21 -0.01 -0.30 -0.04 0.93 0.37 1iylC1 LEU 294 HD23 -0.10 0.01 -0.24 -0.04 0.89 0.51 1iylC1 PHE 295 H 0.62 0.13 0.13 -0.55 8.34 8.66 1iylC1 PHE 295 HA 0.20 0.22 0.85 -0.75 4.62 5.14 1iylC1 PHE 295 HB2 0.18 -0.01 -0.05 -0.04 3.15 3.23 1iylC1 PHE 295 HB3 0.33 -0.15 0.11 -0.04 3.06 3.31 1iylC1 PHE 295 HD2 0.32 -0.05 -0.09 -0.04 7.28 7.42 1iylC1 PHE 295 HE2 -0.10 0.05 -0.06 -0.04 7.38 7.23 1iylC1 PHE 295 HZ -0.52 -0.01 -0.08 -0.04 7.32 6.68 1iylC1 THR 296 H 0.36 0.12 0.24 -0.55 8.28 8.45 1iylC1 THR 296 HA 0.14 0.25 0.72 -0.75 4.39 4.75 1iylC1 THR 296 HB 0.10 0.00 0.13 -0.04 4.32 4.52 1iylC1 THR 296 HG23 0.11 0.06 -0.13 -0.04 1.22 1.22 1iylC1 GLU 297 H 0.09 0.24 0.12 -0.55 8.60 8.50 1iylC1 GLU 297 HA 0.12 0.09 0.31 -0.75 4.29 4.06 1iylC1 GLU 297 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 1iylC1 GLU 297 HB3 0.07 0.05 -0.01 -0.04 1.99 2.06 1iylC1 GLU 297 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1iylC1 GLU 297 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 1iylC1 GLU 298 H 0.11 0.09 -0.14 -0.55 8.60 8.11 1iylC1 GLU 298 HA 0.10 0.09 0.37 -0.75 4.29 4.09 1iylC1 GLU 298 HB2 0.08 -0.03 0.10 -0.04 2.09 2.19 1iylC1 GLU 298 HB3 0.10 0.05 -0.02 -0.04 1.99 2.08 1iylC1 GLU 298 HG2 0.06 0.05 0.06 -0.04 2.34 2.46 1iylC1 GLU 298 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 1iylC1 GLU 299 H 0.23 0.00 -0.33 -0.55 8.60 7.95 1iylC1 GLU 299 HA 0.22 0.16 0.49 -0.75 4.29 4.41 1iylC1 GLU 299 HB2 0.52 -0.23 0.23 -0.04 2.09 2.56 1iylC1 GLU 299 HB3 0.69 0.11 0.00 -0.04 1.99 2.75 1iylC1 GLU 299 HG2 0.25 0.18 0.02 -0.04 2.34 2.74 1iylC1 GLU 299 HG3 0.22 -0.14 0.05 -0.04 2.34 2.42 1iylC1 PHE 300 H 0.45 0.57 0.06 -0.55 8.34 8.86 1iylC1 PHE 300 HA 0.03 0.05 0.29 -0.75 4.62 4.25 1iylC1 PHE 300 HB2 0.01 -0.00 -0.01 -0.04 3.15 3.11 1iylC1 PHE 300 HB3 -0.02 0.00 -0.00 -0.04 3.06 3.00 1iylC1 PHE 300 HD2 -0.67 -0.03 -0.13 -0.04 7.28 6.40 1iylC1 PHE 300 HE2 -0.47 -0.01 -0.17 -0.04 7.38 6.69 1iylC1 PHE 300 HZ -0.39 0.03 -0.26 -0.04 7.32 6.66 1iylC1 LYS 301 H 0.21 0.62 -0.16 -0.55 8.42 8.54 1iylC1 LYS 301 HA 0.04 -0.02 0.29 -0.75 4.32 3.87 1iylC1 LYS 301 HB2 0.11 0.11 0.11 -0.04 1.87 2.16 1iylC1 LYS 301 HB3 0.10 0.08 0.07 -0.04 1.79 2.00 1iylC1 LYS 301 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1iylC1 LYS 301 HG3 0.05 -0.04 0.02 -0.04 1.46 1.44 1iylC1 LYS 301 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.58 1iylC1 LYS 301 HD3 0.06 -0.00 -0.03 -0.04 1.68 1.67 1iylC1 LYS 301 HE2 0.09 0.13 -0.27 -0.04 2.99 2.90 1iylC1 LYS 301 HE3 0.03 -0.01 -0.26 -0.04 2.99 2.70 1iylC1 HIS 302 H 0.18 0.33 -0.24 -0.55 8.41 8.13 1iylC1 HIS 302 HA 0.02 0.34 0.44 -0.75 4.63 4.68 1iylC1 HIS 302 HB2 -0.07 -0.01 0.19 -0.04 3.26 3.33 1iylC1 HIS 302 HB3 -0.20 0.11 0.26 -0.04 3.20 3.33 1iylC1 HIS 302 HD2 -2.21 -0.02 -0.13 -0.04 6.97 4.56 1iylC1 HIS 302 HE1 -0.07 -0.02 -0.05 -0.04 7.75 7.57 1iylC1 TRP 303 H 0.25 0.62 -0.02 -0.55 7.97 8.28 1iylC1 TRP 303 HA 0.46 0.05 0.39 -0.75 4.62 4.77 1iylC1 TRP 303 HB2 0.16 0.02 0.00 -0.04 3.23 3.37 1iylC1 TRP 303 HB3 0.40 -0.06 -0.00 -0.04 3.23 3.53 1iylC1 TRP 303 HD1 0.53 -0.11 -0.14 -0.04 7.22 7.47 1iylC1 TRP 303 HE1 0.22 0.04 -0.03 -0.04 10.20 10.39 1iylC1 TRP 303 HE3 -0.01 -0.02 -0.06 -0.04 7.59 7.46 1iylC1 TRP 303 HZ2 -0.00 0.05 -0.04 -0.04 7.44 7.41 1iylC1 TRP 303 HZ3 -2.20 -0.09 -0.17 -0.04 7.13 4.62 1iylC1 TRP 303 HH2 -0.44 0.19 0.03 -0.04 7.19 6.93 1iylC1 MET 304 H 0.05 0.33 -0.50 -0.55 8.47 7.80 1iylC1 MET 304 HA 0.13 0.17 0.96 -0.75 4.52 5.02 1iylC1 MET 304 HB2 -0.25 0.02 -0.04 -0.04 2.15 1.83 1iylC1 MET 304 HB3 -0.14 -0.08 -0.05 -0.04 2.03 1.72 1iylC1 MET 304 HG2 -0.82 0.08 -0.22 -0.04 2.63 1.64 1iylC1 MET 304 HG3 -1.53 -0.12 -0.18 -0.04 2.56 0.68 1iylC1 MET 304 HE3 -0.15 -0.04 -0.24 -0.04 2.10 1.63 1iylC1 LEU 305 H -0.02 0.76 0.22 -0.55 8.37 8.78 1iylC1 LEU 305 HA -0.12 0.19 1.03 -0.75 4.35 4.70 1iylC1 LEU 305 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 1iylC1 LEU 305 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.62 1iylC1 LEU 305 HG -0.06 -0.03 -0.15 -0.04 1.64 1.35 1iylC1 LEU 305 HD13 -0.01 -0.05 -0.13 -0.04 0.93 0.69 1iylC1 LEU 305 HD23 -0.07 0.03 -0.12 -0.04 0.89 0.68 1iylC1 GLY 306 H -0.09 0.45 0.19 -0.55 8.43 8.44 1iylC1 GLY 306 HA2 -0.31 0.04 0.30 -0.51 4.01 3.53 1iylC1 GLY 306 HA3 -0.29 0.10 0.93 -0.51 4.01 4.24 1iylC1 HIS 307 H -0.50 0.10 0.11 -0.55 8.41 7.57 1iylC1 HIS 307 HA 0.26 0.19 0.67 -0.75 4.63 5.00 1iylC1 HIS 307 HB2 0.08 0.00 0.10 -0.04 3.26 3.40 1iylC1 HIS 307 HB3 0.23 0.16 0.02 -0.04 3.20 3.56 1iylC1 HIS 307 HD2 0.14 0.08 -0.39 -0.04 6.97 6.76 1iylC1 HIS 307 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 1iylC1 ASP 308 H -0.08 0.16 -0.29 -0.55 8.40 7.63 1iylC1 ASP 308 HA 0.10 0.16 0.89 -0.75 4.63 5.02 1iylC1 ASP 308 HB2 0.23 0.02 -0.07 -0.04 2.71 2.85 1iylC1 ASP 308 HB3 0.05 0.08 0.12 -0.04 2.70 2.90 1iylC1 GLU 309 H 0.04 0.19 -0.16 -0.55 8.60 8.13 1iylC1 GLU 309 HA -0.01 0.14 0.18 -0.75 4.29 3.84 1iylC1 GLU 309 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.01 1iylC1 GLU 309 HB3 0.03 0.04 0.01 -0.04 1.99 2.04 1iylC1 GLU 309 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 1iylC1 GLU 309 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.25 1iylC1 ASN 310 H 0.02 -0.03 -0.29 -0.55 8.53 7.68 1iylC1 ASN 310 HA 0.00 0.00 0.34 -0.75 4.76 4.35 1iylC1 ASN 310 HB2 0.02 -0.06 0.07 -0.04 2.88 2.87 1iylC1 ASN 310 HB3 0.01 0.04 -0.06 -0.04 2.79 2.74 1iylC1 ASN 310 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 1iylC1 ASN 310 HD22 0.02 -0.00 0.01 -0.04 7.74 7.72 1iylC1 SER 311 H 0.00 -0.01 -0.10 -0.55 8.46 7.81 1iylC1 SER 311 HA -0.01 0.04 0.60 -0.75 4.49 4.37 1iylC1 SER 311 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 1iylC1 SER 311 HB3 0.01 -0.09 0.07 -0.04 3.93 3.88 1iylC1 ASP 312 H -0.03 0.04 0.18 -0.55 8.40 8.04 1iylC1 ASP 312 HA -0.08 0.13 0.50 -0.75 4.63 4.42 1iylC1 ASP 312 HB2 -0.04 -0.07 0.13 -0.04 2.71 2.69 1iylC1 ASP 312 HB3 -0.07 0.10 0.04 -0.04 2.70 2.73 1iylC1 SER 313 H -0.16 0.27 0.31 -0.55 8.46 8.34 1iylC1 SER 313 HA -0.19 -0.04 0.60 -0.75 4.49 4.10 1iylC1 SER 313 HB2 -0.29 0.14 0.28 -0.04 3.95 4.03 1iylC1 SER 313 HB3 -0.27 0.22 0.20 -0.04 3.93 4.04 1iylC1 ASN 314 H -0.16 0.09 0.20 -0.55 8.53 8.10 1iylC1 ASN 314 HA -0.22 0.25 0.72 -0.75 4.76 4.75 1iylC1 ASN 314 HB2 -0.07 -0.08 0.04 -0.04 2.88 2.73 1iylC1 ASN 314 HB3 -0.08 0.06 0.16 -0.04 2.79 2.88 1iylC1 ASN 314 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1iylC1 ASN 314 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1iylC1 VAL 315 H -0.30 -0.04 -0.18 -0.55 8.24 7.18 1iylC1 VAL 315 HA -0.14 0.25 0.85 -0.75 4.13 4.34 1iylC1 VAL 315 HB -0.58 -0.01 0.02 -0.04 2.12 1.52 1iylC1 VAL 315 HG13 -0.46 0.04 -0.08 -0.04 0.97 0.44 1iylC1 VAL 315 HG23 0.00 -0.03 -0.19 -0.04 0.95 0.70 1iylC1 VAL 316 H -0.44 0.12 -0.08 -0.55 8.24 7.29 1iylC1 VAL 316 HA -0.20 0.22 1.07 -0.75 4.13 4.46 1iylC1 VAL 316 HB -0.87 -0.02 -0.20 -0.04 2.12 0.98 1iylC1 VAL 316 HG13 -0.56 -0.03 -0.26 -0.04 0.97 0.08 1iylC1 VAL 316 HG23 0.10 0.07 -0.22 -0.04 0.95 0.86 1iylC1 LYS 317 H -0.24 0.84 0.36 -0.55 8.42 8.83 1iylC1 LYS 317 HA -0.27 0.20 1.06 -0.75 4.32 4.55 1iylC1 LYS 317 HB2 -0.93 -0.05 0.07 -0.04 1.87 0.92 1iylC1 LYS 317 HB3 -0.13 -0.01 -0.06 -0.04 1.79 1.55 1iylC1 LYS 317 HG2 -0.32 -0.06 -0.33 -0.04 1.46 0.71 1iylC1 LYS 317 HG3 -0.37 -0.00 -0.17 -0.04 1.46 0.88 1iylC1 LYS 317 HD2 -0.46 -0.04 -0.06 -0.04 1.69 1.09 1iylC1 LYS 317 HD3 -0.39 0.22 -0.22 -0.04 1.68 1.25 1iylC1 LYS 317 HE2 -0.58 -0.07 -0.26 -0.04 2.99 2.04 1iylC1 LYS 317 HE3 -2.04 -0.01 -0.13 -0.04 2.99 0.76 1iylC1 SER 318 H -0.21 0.25 0.22 -0.55 8.46 8.18 1iylC1 SER 318 HA 0.09 0.24 1.21 -0.75 4.49 5.27 1iylC1 SER 318 HB2 -0.04 -0.03 0.16 -0.04 3.95 4.00 1iylC1 SER 318 HB3 0.18 0.01 0.04 -0.04 3.93 4.12 1iylC1 TYR 319 H -0.03 0.35 0.24 -0.55 8.29 8.31 1iylC1 TYR 319 HA -0.07 0.13 1.02 -0.75 4.56 4.88 1iylC1 TYR 319 HB2 -1.10 -0.08 -0.02 -0.04 3.06 1.81 1iylC1 TYR 319 HB3 -0.26 0.10 -0.03 -0.04 2.98 2.75 1iylC1 TYR 319 HD2 0.19 0.02 -0.31 -0.04 7.15 7.01 1iylC1 TYR 319 HE2 0.19 0.02 -0.17 -0.04 6.85 6.85 1iylC1 VAL 320 H 0.05 0.94 0.36 -0.55 8.24 9.04 1iylC1 VAL 320 HA 0.08 0.20 1.10 -0.75 4.13 4.75 1iylC1 VAL 320 HB 0.03 -0.11 0.05 -0.04 2.12 2.05 1iylC1 VAL 320 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 1iylC1 VAL 320 HG23 0.02 0.05 -0.17 -0.04 0.95 0.81 1iylC1 VAL 321 H 0.05 0.44 0.21 -0.55 8.24 8.39 1iylC1 VAL 321 HA 0.03 0.30 0.75 -0.75 4.13 4.46 1iylC1 VAL 321 HB 0.05 -0.21 0.15 -0.04 2.12 2.06 1iylC1 VAL 321 HG13 0.04 0.01 -0.24 -0.04 0.97 0.74 1iylC1 VAL 321 HG23 0.01 0.02 -0.42 -0.04 0.95 0.52 1iylC1 GLU 322 H 0.03 0.42 0.10 -0.55 8.60 8.60 1iylC1 GLU 322 HA 0.02 0.30 0.92 -0.75 4.29 4.78 1iylC1 GLU 322 HB2 0.01 -0.09 -0.30 -0.04 2.09 1.67 1iylC1 GLU 322 HB3 0.02 -0.06 -0.15 -0.04 1.99 1.75 1iylC1 GLU 322 HG2 0.02 0.09 0.09 -0.04 2.34 2.50 1iylC1 GLU 322 HG3 0.02 0.09 -0.10 -0.04 2.34 2.31 1iylC1 ASP 323 H 0.02 0.43 0.22 -0.55 8.40 8.53 1iylC1 ASP 323 HA 0.02 0.24 0.53 -0.75 4.63 4.66 1iylC1 ASP 323 HB2 0.02 -0.04 0.19 -0.04 2.71 2.83 1iylC1 ASP 323 HB3 0.02 0.09 0.10 -0.04 2.70 2.87 1iylC1 GLU 324 H 0.01 0.18 0.13 -0.55 8.60 8.38 1iylC1 GLU 324 HA 0.01 0.16 0.47 -0.75 4.29 4.18 1iylC1 GLU 324 HB2 0.01 -0.01 0.10 -0.04 2.09 2.14 1iylC1 GLU 324 HB3 0.01 0.04 0.17 -0.04 1.99 2.17 1iylC1 GLU 324 HG2 0.01 0.03 0.05 -0.04 2.34 2.38 1iylC1 GLU 324 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1iylC1 ASN 325 H 0.01 -0.06 -0.78 -0.55 8.53 7.15 1iylC1 ASN 325 HA 0.01 0.29 0.85 -0.75 4.76 5.15 1iylC1 ASN 325 HB2 0.01 -0.07 0.02 -0.04 2.88 2.80 1iylC1 ASN 325 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 1iylC1 ASN 325 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 1iylC1 ASN 325 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1iylC1 GLY 326 H 0.01 0.35 -0.20 -0.55 8.43 8.04 1iylC1 GLY 326 HA2 0.01 0.06 0.24 -0.51 4.01 3.81 1iylC1 GLY 326 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 1iylC1 ILE 327 H 0.01 -0.14 -0.71 -0.55 8.25 6.86 1iylC1 ILE 327 HA 0.01 0.19 0.85 -0.75 4.18 4.48 1iylC1 ILE 327 HB 0.01 -0.15 -0.01 -0.04 1.89 1.70 1iylC1 ILE 327 HG12 0.01 0.03 -0.07 -0.04 1.49 1.41 1iylC1 ILE 327 HG13 0.01 0.39 -0.14 -0.04 1.21 1.43 1iylC1 ILE 327 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.66 1iylC1 ILE 327 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 1iylC1 ILE 328 H 0.01 0.19 0.13 -0.55 8.25 8.03 1iylC1 ILE 328 HA 0.02 0.18 0.64 -0.75 4.18 4.27 1iylC1 ILE 328 HB -0.00 -0.03 0.10 -0.04 1.89 1.92 1iylC1 ILE 328 HG12 0.00 0.03 -0.10 -0.04 1.49 1.38 1iylC1 ILE 328 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 1iylC1 ILE 328 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.78 1iylC1 ILE 328 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 1iylC1 THR 329 H 0.04 0.72 0.45 -0.55 8.28 8.95 1iylC1 THR 329 HA 0.05 0.19 1.00 -0.75 4.39 4.88 1iylC1 THR 329 HB 0.05 -0.07 0.09 -0.04 4.32 4.34 1iylC1 THR 329 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 1iylC1 ASP 330 H 0.07 0.26 0.30 -0.55 8.40 8.49 1iylC1 ASP 330 HA 0.10 0.27 0.81 -0.75 4.63 5.06 1iylC1 ASP 330 HB2 0.06 -0.02 -0.04 -0.04 2.71 2.66 1iylC1 ASP 330 HB3 0.08 0.03 0.04 -0.04 2.70 2.81 1iylC1 TYR 331 H 0.10 0.38 0.22 -0.55 8.29 8.43 1iylC1 TYR 331 HA -0.18 0.11 0.47 -0.75 4.56 4.20 1iylC1 TYR 331 HB2 -0.03 0.06 0.33 -0.04 3.06 3.38 1iylC1 TYR 331 HB3 0.02 -0.16 -0.52 -0.04 2.98 2.29 1iylC1 TYR 331 HD2 0.04 0.09 -0.09 -0.04 7.15 7.15 1iylC1 TYR 331 HE2 0.11 -0.00 -0.26 -0.04 6.85 6.65 1iylC1 PHE 332 H -0.71 0.31 0.26 -0.55 8.34 7.64 1iylC1 PHE 332 HA -0.37 0.17 1.04 -0.75 4.62 4.70 1iylC1 PHE 332 HB2 0.06 0.02 0.12 -0.04 3.15 3.31 1iylC1 PHE 332 HB3 -0.05 -0.04 -0.10 -0.04 3.06 2.83 1iylC1 PHE 332 HD2 0.07 0.03 -0.39 -0.04 7.28 6.95 1iylC1 PHE 332 HE2 0.13 0.04 -0.14 -0.04 7.38 7.36 1iylC1 PHE 332 HZ -0.30 0.04 -0.23 -0.04 7.32 6.79 1iylC1 SER 333 H 0.42 0.28 0.26 -0.55 8.46 8.88 1iylC1 SER 333 HA 0.30 0.29 0.81 -0.75 4.49 5.13 1iylC1 SER 333 HB2 0.28 0.05 0.09 -0.04 3.95 4.33 1iylC1 SER 333 HB3 0.26 0.06 -0.10 -0.04 3.93 4.12 1iylC1 TYR 334 H 0.02 0.57 0.38 -0.55 8.29 8.71 1iylC1 TYR 334 HA 0.25 0.03 0.75 -0.75 4.56 4.85 1iylC1 TYR 334 HB2 -0.12 0.15 -0.05 -0.04 3.06 3.00 1iylC1 TYR 334 HB3 0.23 -0.00 -0.10 -0.04 2.98 3.07 1iylC1 TYR 334 HD2 0.13 -0.01 -0.38 -0.04 7.15 6.85 1iylC1 TYR 334 HE2 0.20 0.02 -0.14 -0.04 6.85 6.88 1iylC1 TYR 335 H -0.03 0.43 0.33 -0.55 8.29 8.47 1iylC1 TYR 335 HA -0.06 0.20 1.24 -0.75 4.56 5.18 1iylC1 TYR 335 HB2 -0.08 0.17 0.13 -0.04 3.06 3.24 1iylC1 TYR 335 HB3 -0.09 -0.05 0.01 -0.04 2.98 2.81 1iylC1 TYR 335 HD2 -0.01 0.02 -0.21 -0.04 7.15 6.91 1iylC1 TYR 335 HE2 -0.41 0.03 -0.17 -0.04 6.85 6.26 1iylC1 LEU 336 H 0.04 0.63 0.29 -0.55 8.37 8.78 1iylC1 LEU 336 HA -0.04 0.17 1.01 -0.75 4.35 4.74 1iylC1 LEU 336 HB2 -0.04 0.05 0.17 -0.04 1.64 1.78 1iylC1 LEU 336 HB3 -0.05 0.03 0.10 -0.04 1.64 1.68 1iylC1 LEU 336 HG 0.01 -0.08 -0.21 -0.04 1.64 1.31 1iylC1 LEU 336 HD13 -0.11 0.05 -0.06 -0.04 0.93 0.78 1iylC1 LEU 336 HD23 0.00 0.00 -0.16 -0.04 0.89 0.70 1iylC1 LEU 337 H -0.07 0.35 -0.03 -0.55 8.37 8.07 1iylC1 LEU 337 HA -0.19 0.08 0.53 -0.75 4.35 4.01 1iylC1 LEU 337 HB2 -0.14 0.10 -0.14 -0.04 1.64 1.41 1iylC1 LEU 337 HB3 0.13 -0.05 -0.06 -0.04 1.64 1.62 1iylC1 LEU 337 HG -0.21 0.04 -0.10 -0.04 1.64 1.33 1iylC1 LEU 337 HD13 -0.95 0.00 -0.10 -0.04 0.93 -0.16 1iylC1 LEU 337 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.56 1iylC1 PRO 338 HA -0.27 -0.01 0.73 -0.51 4.44 4.37 1iylC1 PRO 338 HB2 -0.06 0.12 0.17 -0.04 2.28 2.47 1iylC1 PRO 338 HB3 -0.09 0.01 0.22 -0.04 2.02 2.11 1iylC1 PRO 338 HG2 -0.08 0.06 0.11 -0.04 2.03 2.08 1iylC1 PRO 338 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 1iylC1 PRO 338 HD2 -0.14 0.13 0.17 -0.04 3.68 3.81 1iylC1 PRO 338 HD3 -0.09 0.15 0.12 -0.04 3.65 3.78 1iylC1 PHE 339 H -0.04 0.46 0.41 -0.55 8.34 8.62 1iylC1 PHE 339 HA -0.16 0.24 0.81 -0.75 4.62 4.76 1iylC1 PHE 339 HB2 -0.10 -0.02 0.09 -0.04 3.15 3.07 1iylC1 PHE 339 HB3 0.12 -0.07 -0.01 -0.04 3.06 3.07 1iylC1 PHE 339 HD2 -0.44 0.03 -0.29 -0.04 7.28 6.53 1iylC1 PHE 339 HE2 -1.14 0.01 -0.10 -0.04 7.38 6.11 1iylC1 PHE 339 HZ -0.44 -0.01 -0.07 -0.04 7.32 6.75 1iylC1 THR 340 H 0.17 -0.10 0.21 -0.55 8.28 8.01 1iylC1 THR 340 HA 0.09 0.24 1.17 -0.75 4.39 5.14 1iylC1 THR 340 HB 0.12 -0.08 0.19 -0.04 4.32 4.50 1iylC1 THR 340 HG23 0.12 0.06 0.02 -0.04 1.22 1.38 1iylC1 VAL 341 H 0.03 0.02 -0.33 -0.55 8.24 7.42 1iylC1 VAL 341 HA -0.34 0.05 0.43 -0.75 4.13 3.52 1iylC1 VAL 341 HB -0.02 0.04 -0.24 -0.04 2.12 1.86 1iylC1 VAL 341 HG13 -0.17 0.01 -0.13 -0.04 0.97 0.64 1iylC1 VAL 341 HG23 0.05 -0.05 -0.22 -0.04 0.95 0.69 1iylC1 LEU 342 H -0.31 0.15 0.16 -0.55 8.37 7.82 1iylC1 LEU 342 HA -0.07 0.19 0.65 -0.75 4.35 4.37 1iylC1 LEU 342 HB2 -0.19 0.03 0.25 -0.04 1.64 1.69 1iylC1 LEU 342 HB3 -0.10 -0.17 0.24 -0.04 1.64 1.58 1iylC1 LEU 342 HG -0.21 0.29 -0.06 -0.04 1.64 1.62 1iylC1 LEU 342 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.64 1iylC1 LEU 342 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.72 1iylC1 ASP 343 H -0.09 0.13 0.12 -0.55 8.40 8.01 1iylC1 ASP 343 HA -0.05 0.07 0.43 -0.75 4.63 4.33 1iylC1 ASP 343 HB2 -0.07 0.01 0.24 -0.04 2.71 2.86 1iylC1 ASP 343 HB3 -0.05 -0.00 0.10 -0.04 2.70 2.71 1iylC1 ASN 344 H -0.06 0.52 0.39 -0.55 8.53 8.84 1iylC1 ASN 344 HA -0.08 0.09 0.80 -0.75 4.76 4.81 1iylC1 ASN 344 HB2 -0.09 -0.00 -0.29 -0.04 2.88 2.46 1iylC1 ASN 344 HB3 -0.06 0.34 0.09 -0.04 2.79 3.12 1iylC1 ASN 344 HD21 -0.06 -0.03 -0.22 -0.04 7.03 6.68 1iylC1 ASN 344 HD22 -0.08 0.13 -0.07 -0.04 7.74 7.67 1iylC1 ALA 345 H -0.09 0.14 0.11 -0.55 8.40 8.02 1iylC1 ALA 345 HA -0.06 0.23 0.64 -0.75 4.34 4.39 1iylC1 ALA 345 HB3 -0.06 0.00 0.09 -0.04 1.41 1.40 1iylC1 GLN 346 H -0.19 -0.04 -0.28 -0.55 8.47 7.40 1iylC1 GLN 346 HA -0.17 0.26 1.05 -0.75 4.36 4.75 1iylC1 GLN 346 HB2 -0.68 -0.08 0.08 -0.04 2.15 1.43 1iylC1 GLN 346 HB3 -0.77 0.01 -0.07 -0.04 2.02 1.16 1iylC1 GLN 346 HG2 -0.16 0.06 -0.02 -0.04 2.40 2.23 1iylC1 GLN 346 HG3 -0.17 -0.05 -0.21 -0.04 2.39 1.91 1iylC1 GLN 346 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1iylC1 GLN 346 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.59 1iylC1 HIS 347 H -0.28 0.02 0.09 -0.55 8.41 7.69 1iylC1 HIS 347 HA -0.02 0.24 0.97 -0.75 4.63 5.07 1iylC1 HIS 347 HB2 -0.04 -0.01 -0.06 -0.04 3.26 3.12 1iylC1 HIS 347 HB3 -0.02 0.07 0.13 -0.04 3.20 3.33 1iylC1 HIS 347 HD2 -0.06 -0.02 0.02 -0.04 6.97 6.87 1iylC1 HIS 347 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 1iylC1 ASP 348 H 0.07 0.12 0.22 -0.55 8.40 8.26 1iylC1 ASP 348 HA 0.02 0.33 0.80 -0.75 4.63 5.02 1iylC1 ASP 348 HB2 0.02 0.03 0.20 -0.04 2.71 2.92 1iylC1 ASP 348 HB3 0.01 0.11 0.00 -0.04 2.70 2.78 1iylC1 GLU 349 H 0.06 0.10 0.16 -0.55 8.60 8.37 1iylC1 GLU 349 HA 0.05 0.17 0.88 -0.75 4.29 4.64 1iylC1 GLU 349 HB2 0.03 0.07 -0.17 -0.04 2.09 1.98 1iylC1 GLU 349 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 1iylC1 GLU 349 HG2 -0.00 -0.02 -0.07 -0.04 2.34 2.21 1iylC1 GLU 349 HG3 0.03 0.13 0.14 -0.04 2.34 2.59 1iylC1 LEU 350 H 0.06 0.33 0.13 -0.55 8.37 8.34 1iylC1 LEU 350 HA -0.08 0.15 0.87 -0.75 4.35 4.54 1iylC1 LEU 350 HB2 0.09 0.00 -0.08 -0.04 1.64 1.61 1iylC1 LEU 350 HB3 0.13 -0.08 0.07 -0.04 1.64 1.72 1iylC1 LEU 350 HG -0.19 0.05 -0.27 -0.04 1.64 1.20 1iylC1 LEU 350 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.70 1iylC1 LEU 350 HD23 -0.20 0.00 -0.10 -0.04 0.89 0.55 1iylC1 GLY 351 H -0.12 0.14 0.17 -0.55 8.43 8.07 1iylC1 GLY 351 HA2 -0.13 0.10 0.74 -0.51 4.01 4.22 1iylC1 GLY 351 HA3 -0.12 0.42 0.56 -0.51 4.01 4.37 1iylC1 ILE 352 H -0.25 0.19 0.25 -0.55 8.25 7.89 1iylC1 ILE 352 HA -0.41 0.30 1.05 -0.75 4.18 4.37 1iylC1 ILE 352 HB -0.51 0.18 0.05 -0.04 1.89 1.58 1iylC1 ILE 352 HG12 -0.63 -0.02 -0.08 -0.04 1.49 0.72 1iylC1 ILE 352 HG13 -0.45 0.06 -0.05 -0.04 1.21 0.73 1iylC1 ILE 352 HG23 -0.93 0.00 -0.10 -0.04 0.93 -0.14 1iylC1 ILE 352 HD13 -0.27 -0.05 -0.65 -0.04 0.88 -0.13 1iylC1 ALA 353 H -0.71 0.37 0.29 -0.55 8.40 7.80 1iylC1 ALA 353 HA -0.37 0.27 0.80 -0.75 4.34 4.29 1iylC1 ALA 353 HB3 -0.79 0.00 -0.13 -0.04 1.41 0.46 1iylC1 TYR 354 H -0.37 0.71 0.34 -0.55 8.29 8.42 1iylC1 TYR 354 HA -0.42 0.20 1.00 -0.75 4.56 4.59 1iylC1 TYR 354 HB2 -1.67 -0.04 0.04 -0.04 3.06 1.35 1iylC1 TYR 354 HB3 -0.44 0.03 -0.05 -0.04 2.98 2.48 1iylC1 TYR 354 HD2 -0.44 0.08 -0.08 -0.04 7.15 6.67 1iylC1 TYR 354 HE2 -0.23 0.03 -0.09 -0.04 6.85 6.51 1iylC1 LEU 355 H 0.06 0.36 0.25 -0.55 8.37 8.50 1iylC1 LEU 355 HA 0.34 0.09 0.64 -0.75 4.35 4.67 1iylC1 LEU 355 HB2 0.39 0.09 0.14 -0.04 1.64 2.22 1iylC1 LEU 355 HB3 0.26 -0.11 0.23 -0.04 1.64 1.97 1iylC1 LEU 355 HG 0.38 0.09 -0.29 -0.04 1.64 1.78 1iylC1 LEU 355 HD13 0.25 0.04 -0.01 -0.04 0.93 1.16 1iylC1 LEU 355 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.78 1iylC1 PHE 356 H 0.47 0.64 0.28 -0.55 8.34 9.18 1iylC1 PHE 356 HA 0.09 0.11 0.54 -0.75 4.62 4.61 1iylC1 PHE 356 HB2 0.38 -0.04 -0.13 -0.04 3.15 3.31 1iylC1 PHE 356 HB3 0.26 -0.19 0.04 -0.04 3.06 3.12 1iylC1 PHE 356 HD2 0.09 0.05 -0.10 -0.04 7.28 7.29 1iylC1 PHE 356 HE2 0.07 0.13 -0.08 -0.04 7.38 7.46 1iylC1 PHE 356 HZ -0.52 -0.02 -0.07 -0.04 7.32 6.67 1iylC1 TYR 357 H 0.23 0.11 0.06 -0.55 8.29 8.15 1iylC1 TYR 357 HA 0.05 0.23 0.88 -0.75 4.56 4.96 1iylC1 TYR 357 HB2 -0.07 -0.02 -0.04 -0.04 3.06 2.89 1iylC1 TYR 357 HB3 0.06 0.02 -0.01 -0.04 2.98 3.01 1iylC1 TYR 357 HD2 -0.47 0.04 -0.05 -0.04 7.15 6.64 1iylC1 TYR 357 HE2 -0.15 0.09 -0.01 -0.04 6.85 6.74 1iylC1 TYR 358 H -0.05 0.35 0.21 -0.55 8.29 8.25 1iylC1 TYR 358 HA -0.45 0.21 0.63 -0.75 4.56 4.19 1iylC1 TYR 358 HB2 0.04 0.03 0.14 -0.04 3.06 3.23 1iylC1 TYR 358 HB3 0.10 -0.02 -0.06 -0.04 2.98 2.96 1iylC1 TYR 358 HD2 0.16 0.02 -0.38 -0.04 7.15 6.91 1iylC1 TYR 358 HE2 0.33 0.03 -0.14 -0.04 6.85 7.03 1iylC1 ALA 359 H 0.12 0.64 0.34 -0.55 8.40 8.95 1iylC1 ALA 359 HA -0.44 0.10 0.56 -0.75 4.34 3.80 1iylC1 ALA 359 HB3 0.27 0.03 -0.17 -0.04 1.41 1.50 1iylC1 SER 360 H -0.62 0.28 0.12 -0.55 8.46 7.70 1iylC1 SER 360 HA 0.04 0.30 0.87 -0.75 4.49 4.94 1iylC1 SER 360 HB2 0.05 0.05 -0.25 -0.04 3.95 3.76 1iylC1 SER 360 HB3 0.01 -0.08 0.07 -0.04 3.93 3.89 1iylC1 ASP 361 H 0.08 0.69 0.22 -0.55 8.40 8.84 1iylC1 ASP 361 HA 0.31 0.11 0.47 -0.75 4.63 4.77 1iylC1 ASP 361 HB2 0.09 -0.00 0.24 -0.04 2.71 2.99 1iylC1 ASP 361 HB3 0.10 0.04 0.16 -0.04 2.70 2.97 1iylC1 SER 362 H 0.11 0.33 -0.76 -0.55 8.46 7.60 1iylC1 SER 362 HA -0.06 0.18 0.93 -0.75 4.49 4.79 1iylC1 SER 362 HB2 0.05 -0.04 0.01 -0.04 3.95 3.93 1iylC1 SER 362 HB3 0.07 0.02 -0.19 -0.04 3.93 3.79 1iylC1 PHE 363 H 0.35 0.31 0.11 -0.55 8.34 8.56 1iylC1 PHE 363 HA -0.98 -0.00 0.32 -0.75 4.62 3.21 1iylC1 PHE 363 HB2 -0.25 0.05 0.11 -0.04 3.15 3.02 1iylC1 PHE 363 HB3 -0.25 0.01 0.19 -0.04 3.06 2.97 1iylC1 PHE 363 HD2 -0.07 0.05 0.07 -0.04 7.28 7.29 1iylC1 PHE 363 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 1iylC1 PHE 363 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 1iylC1 GLU 364 H -0.58 -0.11 -0.71 -0.55 8.60 6.66 1iylC1 GLU 364 HA -0.20 0.13 0.60 -0.75 4.29 4.07 1iylC1 GLU 364 HB2 -0.36 -0.09 0.07 -0.04 2.09 1.67 1iylC1 GLU 364 HB3 -0.22 0.01 -0.01 -0.04 1.99 1.72 1iylC1 GLU 364 HG2 -0.38 0.04 -0.03 -0.04 2.34 1.93 1iylC1 GLU 364 HG3 -1.35 -0.06 -0.13 -0.04 2.34 0.76 1iylC1 LYS 365 H -0.13 -0.03 0.03 -0.55 8.42 7.74 1iylC1 LYS 365 HA -0.02 0.07 0.34 -0.75 4.32 3.96 1iylC1 LYS 365 HB2 0.02 -0.23 0.08 -0.04 1.87 1.71 1iylC1 LYS 365 HB3 -0.01 0.04 0.15 -0.04 1.79 1.93 1iylC1 LYS 365 HG2 -0.02 0.27 0.15 -0.04 1.46 1.82 1iylC1 LYS 365 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 1iylC1 LYS 365 HD2 -0.10 -0.05 0.14 -0.04 1.69 1.64 1iylC1 LYS 365 HD3 -0.11 0.00 0.19 -0.04 1.68 1.73 1iylC1 LYS 365 HE2 -0.03 -0.01 0.06 -0.04 2.99 2.97 1iylC1 LYS 365 HE3 -0.05 0.03 0.07 -0.04 2.99 3.00 1iylC1 PRO 366 HA 0.09 0.22 0.69 -0.51 4.44 4.93 1iylC1 PRO 366 HB2 0.05 0.01 0.14 -0.04 2.28 2.44 1iylC1 PRO 366 HB3 0.04 0.08 0.13 -0.04 2.02 2.22 1iylC1 PRO 366 HG2 0.03 0.01 -0.02 -0.04 2.03 2.01 1iylC1 PRO 366 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1iylC1 PRO 366 HD2 0.02 0.04 0.23 -0.04 3.68 3.92 1iylC1 PRO 366 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 1iylC1 ASN 367 H 0.07 0.11 -0.35 -0.55 8.53 7.82 1iylC1 ASN 367 HA 0.08 0.20 0.74 -0.75 4.76 5.03 1iylC1 ASN 367 HB2 0.06 0.01 0.13 -0.04 2.88 3.03 1iylC1 ASN 367 HB3 0.05 0.03 0.03 -0.04 2.79 2.85 1iylC1 ASN 367 HD21 0.06 0.01 -0.05 -0.04 7.03 7.00 1iylC1 ASN 367 HD22 0.06 0.00 0.01 -0.04 7.74 7.77 1iylC1 TYR 368 H 0.24 0.31 -0.54 -0.55 8.29 7.75 1iylC1 TYR 368 HA 0.08 -0.00 0.26 -0.75 4.56 4.15 1iylC1 TYR 368 HB2 0.10 0.35 -0.03 -0.04 3.06 3.44 1iylC1 TYR 368 HB3 0.15 -0.10 0.11 -0.04 2.98 3.09 1iylC1 TYR 368 HD2 0.11 -0.03 -0.05 -0.04 7.15 7.14 1iylC1 TYR 368 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 1iylC1 LYS 369 H 0.16 0.23 -0.03 -0.55 8.42 8.23 1iylC1 LYS 369 HA -0.08 0.05 0.27 -0.75 4.32 3.80 1iylC1 LYS 369 HB2 0.10 0.03 0.13 -0.04 1.87 2.08 1iylC1 LYS 369 HB3 0.05 -0.00 0.00 -0.04 1.79 1.80 1iylC1 LYS 369 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1iylC1 LYS 369 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 1iylC1 LYS 369 HD2 0.03 0.01 0.16 -0.04 1.69 1.86 1iylC1 LYS 369 HD3 -0.08 -0.02 0.09 -0.04 1.68 1.63 1iylC1 LYS 369 HE2 -0.04 0.12 0.13 -0.04 2.99 3.15 1iylC1 LYS 369 HE3 -0.20 -0.16 0.16 -0.04 2.99 2.75 1iylC1 LYS 370 H 0.07 0.03 -0.75 -0.55 8.42 7.22 1iylC1 LYS 370 HA 0.03 0.07 0.41 -0.75 4.32 4.07 1iylC1 LYS 370 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 1iylC1 LYS 370 HB3 0.05 0.12 0.10 -0.04 1.79 2.02 1iylC1 LYS 370 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 1iylC1 LYS 370 HG3 0.02 0.01 0.02 -0.04 1.46 1.46 1iylC1 LYS 370 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1iylC1 LYS 370 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1iylC1 LYS 370 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1iylC1 LYS 370 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1iylC1 ARG 371 H 0.10 0.64 0.17 -0.55 8.46 8.81 1iylC1 ARG 371 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 1iylC1 ARG 371 HB2 0.11 0.06 0.12 -0.04 1.90 2.15 1iylC1 ARG 371 HB3 0.20 -0.02 0.14 -0.04 1.80 2.07 1iylC1 ARG 371 HG2 0.11 -0.04 -0.08 -0.04 1.67 1.61 1iylC1 ARG 371 HG3 0.10 -0.04 -0.21 -0.04 1.67 1.48 1iylC1 ARG 371 HD2 0.05 -0.01 0.03 -0.04 3.22 3.25 1iylC1 ARG 371 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 1iylC1 LEU 372 H 0.07 0.53 -0.14 -0.55 8.37 8.28 1iylC1 LEU 372 HA 0.03 -0.02 0.29 -0.75 4.35 3.90 1iylC1 LEU 372 HB2 -0.27 -0.05 -0.11 -0.04 1.64 1.17 1iylC1 LEU 372 HB3 -0.09 0.12 -0.11 -0.04 1.64 1.51 1iylC1 LEU 372 HG 0.16 0.01 -0.17 -0.04 1.64 1.59 1iylC1 LEU 372 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.99 1iylC1 LEU 372 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.72 1iylC1 ASN 373 H -0.01 0.49 -0.47 -0.55 8.53 8.01 1iylC1 ASN 373 HA -0.09 0.00 0.33 -0.75 4.76 4.25 1iylC1 ASN 373 HB2 0.01 0.26 0.21 -0.04 2.88 3.32 1iylC1 ASN 373 HB3 -0.00 -0.02 -0.00 -0.04 2.79 2.72 1iylC1 ASN 373 HD21 0.10 0.26 0.22 -0.04 7.03 7.57 1iylC1 ASN 373 HD22 0.05 0.22 0.10 -0.04 7.74 8.06 1iylC1 GLU 374 H -0.02 0.38 -0.21 -0.55 8.60 8.20 1iylC1 GLU 374 HA -0.04 0.10 0.63 -0.75 4.29 4.22 1iylC1 GLU 374 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 1iylC1 GLU 374 HB3 -0.00 -0.11 0.07 -0.04 1.99 1.91 1iylC1 GLU 374 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1iylC1 GLU 374 HG3 0.01 0.59 0.20 -0.04 2.34 3.10 1iylC1 LEU 375 H -0.02 0.87 0.05 -0.55 8.37 8.72 1iylC1 LEU 375 HA 0.07 -0.05 0.30 -0.75 4.35 3.93 1iylC1 LEU 375 HB2 0.05 0.02 0.02 -0.04 1.64 1.68 1iylC1 LEU 375 HB3 -0.06 0.13 0.13 -0.04 1.64 1.80 1iylC1 LEU 375 HG 0.25 0.01 -0.25 -0.04 1.64 1.61 1iylC1 LEU 375 HD13 0.15 -0.03 -0.11 -0.04 0.93 0.90 1iylC1 LEU 375 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.84 1iylC1 ILE 376 H -0.29 0.71 -0.10 -0.55 8.25 8.01 1iylC1 ILE 376 HA -0.56 -0.00 0.33 -0.75 4.18 3.19 1iylC1 ILE 376 HB -0.64 0.09 -0.02 -0.04 1.89 1.28 1iylC1 ILE 376 HG12 -0.77 0.18 0.01 -0.04 1.49 0.87 1iylC1 ILE 376 HG13 -2.81 -0.02 -0.11 -0.04 1.21 -1.77 1iylC1 ILE 376 HG23 -0.77 0.00 -0.21 -0.04 0.93 -0.09 1iylC1 ILE 376 HD13 -0.82 -0.02 -0.13 -0.04 0.88 -0.13 1iylC1 THR 377 H -0.20 0.31 -0.43 -0.55 8.28 7.41 1iylC1 THR 377 HA -0.18 0.08 0.37 -0.75 4.39 3.91 1iylC1 THR 377 HB -0.08 0.00 0.21 -0.04 4.32 4.41 1iylC1 THR 377 HG23 -0.06 -0.02 -0.02 -0.04 1.22 1.07 1iylC1 ASP 378 H -0.11 0.59 -0.22 -0.55 8.40 8.11 1iylC1 ASP 378 HA -0.08 0.02 0.45 -0.75 4.63 4.26 1iylC1 ASP 378 HB2 0.06 0.19 0.08 -0.04 2.71 3.00 1iylC1 ASP 378 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.62 1iylC1 ALA 379 H -0.42 0.35 -0.41 -0.55 8.40 7.37 1iylC1 ALA 379 HA -0.54 -0.03 0.33 -0.75 4.34 3.35 1iylC1 ALA 379 HB3 -1.01 0.08 0.05 -0.04 1.41 0.48 1iylC1 LEU 380 H -0.42 0.45 -0.25 -0.55 8.37 7.60 1iylC1 LEU 380 HA -0.42 -0.02 0.32 -0.75 4.35 3.47 1iylC1 LEU 380 HB2 -0.21 0.18 0.05 -0.04 1.64 1.62 1iylC1 LEU 380 HB3 -0.21 0.00 -0.01 -0.04 1.64 1.39 1iylC1 LEU 380 HG -0.51 0.10 -0.01 -0.04 1.64 1.18 1iylC1 LEU 380 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.78 1iylC1 LEU 380 HD23 -0.68 -0.02 -0.09 -0.04 0.89 0.06 1iylC1 ILE 381 H -0.15 0.28 -0.43 -0.55 8.25 7.40 1iylC1 ILE 381 HA -0.07 0.15 0.49 -0.75 4.18 3.99 1iylC1 ILE 381 HB -0.07 0.00 -0.08 -0.04 1.89 1.70 1iylC1 ILE 381 HG12 -0.06 0.04 -0.10 -0.04 1.49 1.33 1iylC1 ILE 381 HG13 -0.09 0.21 0.01 -0.04 1.21 1.30 1iylC1 ILE 381 HG23 -0.05 0.05 -0.43 -0.04 0.93 0.45 1iylC1 ILE 381 HD13 -0.04 -0.07 -0.06 -0.04 0.88 0.67 1iylC1 THR 382 H -0.07 0.41 -0.28 -0.55 8.28 7.79 1iylC1 THR 382 HA -0.08 0.05 0.34 -0.75 4.39 3.94 1iylC1 THR 382 HB 0.18 -0.06 -0.11 -0.04 4.32 4.28 1iylC1 THR 382 HG23 -0.40 0.06 -0.06 -0.04 1.22 0.78 1iylC1 SER 383 H 0.08 0.40 -0.25 -0.55 8.46 8.15 1iylC1 SER 383 HA 0.37 0.02 0.25 -0.75 4.49 4.38 1iylC1 SER 383 HB2 -0.00 -0.10 -0.16 -0.04 3.95 3.65 1iylC1 SER 383 HB3 -0.04 0.02 -0.05 -0.04 3.93 3.82 1iylC1 LYS 384 H -0.05 0.35 -0.55 -0.55 8.42 7.62 1iylC1 LYS 384 HA -0.04 -0.02 0.32 -0.75 4.32 3.82 1iylC1 LYS 384 HB2 -0.07 0.06 -0.02 -0.04 1.87 1.80 1iylC1 LYS 384 HB3 -0.04 -0.06 0.10 -0.04 1.79 1.75 1iylC1 LYS 384 HG2 -0.05 0.00 0.08 -0.04 1.46 1.46 1iylC1 LYS 384 HG3 -0.06 0.36 0.13 -0.04 1.46 1.86 1iylC1 LYS 384 HD2 -0.03 -0.03 0.07 -0.04 1.69 1.65 1iylC1 LYS 384 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 1iylC1 LYS 384 HE2 -0.03 0.14 0.04 -0.04 2.99 3.10 1iylC1 LYS 384 HE3 -0.04 0.05 0.08 -0.04 2.99 3.04 1iylC1 LYS 385 H -0.25 0.49 -0.57 -0.55 8.42 7.54 1iylC1 LYS 385 HA -0.16 0.02 0.46 -0.75 4.32 3.88 1iylC1 LYS 385 HB2 -0.24 -0.05 0.09 -0.04 1.87 1.64 1iylC1 LYS 385 HB3 -0.56 0.39 0.15 -0.04 1.79 1.73 1iylC1 LYS 385 HG2 -0.44 -0.05 -0.02 -0.04 1.46 0.92 1iylC1 LYS 385 HG3 -1.24 0.01 -0.29 -0.04 1.46 -0.09 1iylC1 LYS 385 HD2 -0.11 0.00 0.18 -0.04 1.69 1.72 1iylC1 LYS 385 HD3 -0.10 -0.02 0.06 -0.04 1.68 1.58 1iylC1 LYS 385 HE2 0.04 -0.05 0.03 -0.04 2.99 2.97 1iylC1 LYS 385 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.99 1iylC1 PHE 386 H -0.11 0.80 -0.30 -0.55 8.34 8.17 1iylC1 PHE 386 HA 0.03 0.15 0.85 -0.75 4.62 4.90 1iylC1 PHE 386 HB2 0.06 0.01 -0.03 -0.04 3.15 3.15 1iylC1 PHE 386 HB3 0.04 -0.03 0.10 -0.04 3.06 3.13 1iylC1 PHE 386 HD2 0.17 0.00 -0.14 -0.04 7.28 7.27 1iylC1 PHE 386 HE2 0.24 -0.05 -0.15 -0.04 7.38 7.38 1iylC1 PHE 386 HZ 0.17 -0.04 -0.09 -0.04 7.32 7.31 1iylC1 GLY 387 H 0.02 0.35 -0.30 -0.55 8.43 7.95 1iylC1 GLY 387 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 1iylC1 GLY 387 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 1iylC1 VAL 388 H -0.02 0.23 -0.19 -0.55 8.24 7.72 1iylC1 VAL 388 HA -0.11 0.07 0.61 -0.75 4.13 3.95 1iylC1 VAL 388 HB -0.04 -0.02 -0.26 -0.04 2.12 1.75 1iylC1 VAL 388 HG13 -0.19 -0.01 -0.40 -0.04 0.97 0.33 1iylC1 VAL 388 HG23 -0.09 0.03 -0.38 -0.04 0.95 0.47 1iylC1 ASP 389 H -0.17 0.68 0.34 -0.55 8.40 8.70 1iylC1 ASP 389 HA -0.12 0.15 0.86 -0.75 4.63 4.77 1iylC1 ASP 389 HB2 -0.21 0.05 0.15 -0.04 2.71 2.65 1iylC1 ASP 389 HB3 -0.19 -0.01 0.10 -0.04 2.70 2.56 1iylC1 VAL 390 H -0.24 0.45 0.22 -0.55 8.24 8.12 1iylC1 VAL 390 HA -0.18 0.14 0.74 -0.75 4.13 4.07 1iylC1 VAL 390 HB -0.32 -0.01 -0.15 -0.04 2.12 1.60 1iylC1 VAL 390 HG13 -0.47 -0.02 -0.05 -0.04 0.97 0.39 1iylC1 VAL 390 HG23 -0.15 0.02 -0.34 -0.04 0.95 0.44 1iylC1 PHE 391 H -0.10 0.76 0.22 -0.55 8.34 8.67 1iylC1 PHE 391 HA -0.31 0.08 0.76 -0.75 4.62 4.40 1iylC1 PHE 391 HB2 -0.26 0.02 0.05 -0.04 3.15 2.92 1iylC1 PHE 391 HB3 -0.31 0.02 0.04 -0.04 3.06 2.78 1iylC1 PHE 391 HD2 -0.12 0.02 -0.20 -0.04 7.28 6.93 1iylC1 PHE 391 HE2 -0.44 -0.00 -0.17 -0.04 7.38 6.72 1iylC1 PHE 391 HZ -0.31 -0.04 -0.23 -0.04 7.32 6.71 1iylC1 ASN 392 H -0.55 0.68 0.43 -0.55 8.53 8.55 1iylC1 ASN 392 HA -0.01 0.29 1.11 -0.75 4.76 5.39 1iylC1 ASN 392 HB2 -0.64 0.01 0.08 -0.04 2.88 2.28 1iylC1 ASN 392 HB3 -0.26 -0.08 0.12 -0.04 2.79 2.54 1iylC1 ASN 392 HD21 -0.32 -0.05 -0.08 -0.04 7.03 6.54 1iylC1 ASN 392 HD22 -0.77 -0.00 -0.07 -0.04 7.74 6.86 1iylC1 CYS 393 H 0.03 0.45 0.30 -0.55 8.50 8.72 1iylC1 CYS 393 HA 0.12 -0.00 0.49 -0.75 4.58 4.43 1iylC1 CYS 393 HB2 0.19 0.01 0.14 -0.04 2.97 3.27 1iylC1 CYS 393 HB3 0.30 0.13 -0.32 -0.04 2.97 3.04 1iylC1 LEU 394 H 0.12 0.16 0.12 -0.55 8.37 8.22 1iylC1 LEU 394 HA 0.08 0.29 0.76 -0.75 4.35 4.72 1iylC1 LEU 394 HB2 0.13 0.01 0.04 -0.04 1.64 1.79 1iylC1 LEU 394 HB3 0.14 -0.10 0.07 -0.04 1.64 1.70 1iylC1 LEU 394 HG 0.12 0.01 -0.09 -0.04 1.64 1.64 1iylC1 LEU 394 HD13 0.20 0.01 -0.08 -0.04 0.93 1.01 1iylC1 LEU 394 HD23 0.16 0.02 -0.29 -0.04 0.89 0.75 1iylC1 THR 395 H 0.05 0.15 0.19 -0.55 8.28 8.13 1iylC1 THR 395 HA -0.04 0.09 0.54 -0.75 4.39 4.23 1iylC1 THR 395 HB 0.00 -0.02 0.22 -0.04 4.32 4.48 1iylC1 THR 395 HG23 0.00 0.06 -0.01 -0.04 1.22 1.24 1iylC1 CYS 396 H 0.05 -0.15 -0.31 -0.55 8.50 7.55 1iylC1 CYS 396 HA -0.03 0.04 0.36 -0.75 4.58 4.20 1iylC1 CYS 396 HB2 -0.12 0.06 0.13 -0.04 2.97 3.00 1iylC1 CYS 396 HB3 0.03 -0.12 0.07 -0.04 2.97 2.92 1iylC1 GLN 397 H -0.17 0.47 0.19 -0.55 8.47 8.42 1iylC1 GLN 397 HA -0.57 0.17 0.32 -0.75 4.36 3.52 1iylC1 GLN 397 HB2 0.14 0.10 -0.18 -0.04 2.15 2.17 1iylC1 GLN 397 HB3 0.02 -0.22 0.18 -0.04 2.02 1.97 1iylC1 GLN 397 HG2 -0.40 0.07 0.05 -0.04 2.40 2.08 1iylC1 GLN 397 HG3 -0.11 -0.05 -0.16 -0.04 2.39 2.03 1iylC1 GLN 397 HE21 0.01 0.05 0.09 -0.04 6.97 7.08 1iylC1 GLN 397 HE22 -0.14 0.01 0.04 -0.04 7.69 7.56 1iylC1 ASP 398 H 0.34 0.16 0.08 -0.55 8.40 8.44 1iylC1 ASP 398 HA 0.19 0.19 0.73 -0.75 4.63 4.99 1iylC1 ASP 398 HB2 0.58 0.02 0.10 -0.04 2.71 3.37 1iylC1 ASP 398 HB3 0.36 -0.05 0.16 -0.04 2.70 3.13 1iylC1 ASN 399 H 0.03 0.63 -0.53 -0.55 8.53 8.11 1iylC1 ASN 399 HA -1.00 0.05 0.46 -0.75 4.76 3.51 1iylC1 ASN 399 HB2 -0.13 0.24 0.02 -0.04 2.88 2.97 1iylC1 ASN 399 HB3 -0.46 -0.05 -0.05 -0.04 2.79 2.18 1iylC1 ASN 399 HD21 0.32 -0.02 -0.09 -0.04 7.03 7.21 1iylC1 ASN 399 HD22 0.13 0.01 -0.09 -0.04 7.74 7.75 1iylC1 THR 400 H -0.09 0.34 -0.09 -0.55 8.28 7.89 1iylC1 THR 400 HA -0.20 0.02 0.34 -0.75 4.39 3.80 1iylC1 THR 400 HB -0.04 0.02 0.08 -0.04 4.32 4.33 1iylC1 THR 400 HG23 -0.01 0.03 0.15 -0.04 1.22 1.35 1iylC1 TYR 401 H 0.01 0.34 -0.72 -0.55 8.29 7.38 1iylC1 TYR 401 HA -0.09 -0.09 0.59 -0.75 4.56 4.22 1iylC1 TYR 401 HB2 -0.11 0.27 0.04 -0.04 3.06 3.22 1iylC1 TYR 401 HB3 -0.14 -0.06 0.02 -0.04 2.98 2.75 1iylC1 TYR 401 HD2 -0.11 -0.04 -0.04 -0.04 7.15 6.92 1iylC1 TYR 401 HE2 0.10 0.00 -0.45 -0.04 6.85 6.46 1iylC1 PHE 402 H -0.60 0.59 -0.17 -0.55 8.34 7.60 1iylC1 PHE 402 HA -0.05 0.15 0.84 -0.75 4.62 4.80 1iylC1 PHE 402 HB2 -0.13 0.02 -0.02 -0.04 3.15 2.98 1iylC1 PHE 402 HB3 -0.10 -0.04 -0.28 -0.04 3.06 2.60 1iylC1 PHE 402 HD2 -0.31 -0.04 -0.37 -0.04 7.28 6.52 1iylC1 PHE 402 HE2 -0.53 -0.01 -0.18 -0.04 7.38 6.62 1iylC1 PHE 402 HZ -0.27 -0.00 -0.11 -0.04 7.32 6.90 1iylC1 LEU 403 H -0.27 0.15 -0.07 -0.55 8.37 7.63 1iylC1 LEU 403 HA -0.06 0.14 0.27 -0.75 4.35 3.94 1iylC1 LEU 403 HB2 -0.06 -0.09 0.08 -0.04 1.64 1.52 1iylC1 LEU 403 HB3 0.03 0.15 -0.04 -0.04 1.64 1.74 1iylC1 LEU 403 HG -0.32 -0.05 -0.10 -0.04 1.64 1.13 1iylC1 LEU 403 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.69 1iylC1 LEU 403 HD23 -0.43 -0.00 -0.23 -0.04 0.89 0.19 1iylC1 LYS 404 H 0.01 0.08 -0.15 -0.55 8.42 7.81 1iylC1 LYS 404 HA 0.07 0.13 0.40 -0.75 4.32 4.17 1iylC1 LYS 404 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 1iylC1 LYS 404 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 1iylC1 LYS 404 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 1iylC1 LYS 404 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.42 1iylC1 LYS 404 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1iylC1 LYS 404 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1iylC1 LYS 404 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 1iylC1 LYS 404 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1iylC1 ASP 405 H 0.04 0.08 -0.08 -0.55 8.40 7.90 1iylC1 ASP 405 HA 0.04 0.06 0.35 -0.75 4.63 4.32 1iylC1 ASP 405 HB2 0.04 0.03 0.04 -0.04 2.71 2.78 1iylC1 ASP 405 HB3 0.03 0.05 0.12 -0.04 2.70 2.85 1iylC1 CYS 406 H 0.16 0.13 -1.12 -0.55 8.50 7.12 1iylC1 CYS 406 HA 0.10 0.21 0.98 -0.75 4.58 5.12 1iylC1 CYS 406 HB2 0.24 0.48 0.03 -0.04 2.97 3.68 1iylC1 CYS 406 HB3 0.40 -0.06 0.05 -0.04 2.97 3.33 1iylC1 LYS 407 H 0.14 0.50 -0.05 -0.55 8.42 8.46 1iylC1 LYS 407 HA 0.15 -0.05 0.35 -0.75 4.32 4.01 1iylC1 LYS 407 HB2 0.13 0.19 -0.08 -0.04 1.87 2.07 1iylC1 LYS 407 HB3 0.30 -0.09 0.17 -0.04 1.79 2.13 1iylC1 LYS 407 HG2 0.06 -0.01 -0.27 -0.04 1.46 1.20 1iylC1 LYS 407 HG3 0.06 0.11 -0.04 -0.04 1.46 1.54 1iylC1 LYS 407 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 1iylC1 LYS 407 HD3 0.05 0.05 0.06 -0.04 1.68 1.79 1iylC1 LYS 407 HE2 -0.04 -0.10 0.01 -0.04 2.99 2.81 1iylC1 LYS 407 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1iylC1 PHE 408 H 0.35 0.67 -0.01 -0.55 8.34 8.79 1iylC1 PHE 408 HA 0.08 0.29 0.94 -0.75 4.62 5.18 1iylC1 PHE 408 HB2 0.08 -0.07 0.10 -0.04 3.15 3.21 1iylC1 PHE 408 HB3 0.06 -0.09 -0.18 -0.04 3.06 2.80 1iylC1 PHE 408 HD2 0.07 0.01 -0.39 -0.04 7.28 6.93 1iylC1 PHE 408 HE2 0.00 -0.03 -0.28 -0.04 7.38 7.03 1iylC1 PHE 408 HZ -0.31 -0.06 -0.20 -0.04 7.32 6.71 1iylC1 GLY 409 H 0.11 0.52 0.26 -0.55 8.43 8.78 1iylC1 GLY 409 HA2 0.12 0.02 0.72 -0.51 4.01 4.36 1iylC1 GLY 409 HA3 0.13 0.02 0.35 -0.51 4.01 4.00 1iylC1 SER 410 H 0.09 0.03 0.17 -0.55 8.46 8.21 1iylC1 SER 410 HA 0.07 0.10 0.42 -0.75 4.49 4.32 1iylC1 SER 410 HB2 0.05 -0.09 0.18 -0.04 3.95 4.05 1iylC1 SER 410 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 1iylC1 GLY 411 H 0.02 0.32 0.12 -0.55 8.43 8.34 1iylC1 GLY 411 HA2 0.30 0.25 0.84 -0.51 4.01 4.89 1iylC1 GLY 411 HA3 0.27 -0.17 0.13 -0.51 4.01 3.73 1iylC1 ASP 412 H 0.30 -0.01 0.14 -0.55 8.40 8.29 1iylC1 ASP 412 HA 0.08 0.27 0.88 -0.75 4.63 5.10 1iylC1 ASP 412 HB2 0.09 0.05 0.04 -0.04 2.71 2.85 1iylC1 ASP 412 HB3 0.09 0.06 0.01 -0.04 2.70 2.81 1iylC1 GLY 413 H -0.02 -0.09 0.12 -0.55 8.43 7.90 1iylC1 GLY 413 HA2 -0.21 0.20 0.59 -0.51 4.01 4.07 1iylC1 GLY 413 HA3 -1.27 -0.01 0.31 -0.51 4.01 2.52 1iylC1 PHE 414 H -0.17 0.20 0.11 -0.55 8.34 7.92 1iylC1 PHE 414 HA -0.15 0.14 0.96 -0.75 4.62 4.81 1iylC1 PHE 414 HB2 -0.08 -0.05 0.16 -0.04 3.15 3.14 1iylC1 PHE 414 HB3 -0.04 0.06 -0.01 -0.04 3.06 3.03 1iylC1 PHE 414 HD2 -0.06 -0.06 -0.12 -0.04 7.28 7.00 1iylC1 PHE 414 HE2 -0.02 0.09 -0.03 -0.04 7.38 7.38 1iylC1 PHE 414 HZ -0.00 0.05 -0.02 -0.04 7.32 7.31 1iylC1 LEU 415 H 0.02 0.34 0.20 -0.55 8.37 8.38 1iylC1 LEU 415 HA 0.06 0.10 0.59 -0.75 4.35 4.35 1iylC1 LEU 415 HB2 0.22 -0.01 0.02 -0.04 1.64 1.83 1iylC1 LEU 415 HB3 0.10 -0.06 -0.06 -0.04 1.64 1.58 1iylC1 LEU 415 HG -0.03 -0.07 -0.01 -0.04 1.64 1.48 1iylC1 LEU 415 HD13 0.25 0.01 -0.13 -0.04 0.93 1.03 1iylC1 LEU 415 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.66 1iylC1 ASN 416 H 0.05 0.10 0.29 -0.55 8.53 8.43 1iylC1 ASN 416 HA 0.06 0.18 1.11 -0.75 4.76 5.36 1iylC1 ASN 416 HB2 0.33 0.14 0.16 -0.04 2.88 3.47 1iylC1 ASN 416 HB3 -0.06 0.08 0.00 -0.04 2.79 2.77 1iylC1 ASN 416 HD21 0.06 0.01 0.01 -0.04 7.03 7.06 1iylC1 ASN 416 HD22 0.16 -0.00 -0.04 -0.04 7.74 7.82 1iylC1 TYR 417 H 0.16 0.19 0.08 -0.55 8.29 8.17 1iylC1 TYR 417 HA -0.03 0.22 0.75 -0.75 4.56 4.74 1iylC1 TYR 417 HB2 -0.14 -0.05 -0.02 -0.04 3.06 2.80 1iylC1 TYR 417 HB3 -0.14 0.03 -0.05 -0.04 2.98 2.77 1iylC1 TYR 417 HD2 -0.05 -0.00 -0.16 -0.04 7.15 6.89 1iylC1 TYR 417 HE2 0.01 -0.04 -0.17 -0.04 6.85 6.61 1iylC1 TYR 418 H -0.13 0.27 0.31 -0.55 8.29 8.20 1iylC1 TYR 418 HA -0.22 0.02 0.90 -0.75 4.56 4.50 1iylC1 TYR 418 HB2 -1.44 -0.01 0.02 -0.04 3.06 1.59 1iylC1 TYR 418 HB3 -0.68 0.06 -0.14 -0.04 2.98 2.18 1iylC1 TYR 418 HD2 -0.18 0.16 -0.30 -0.04 7.15 6.79 1iylC1 TYR 418 HE2 -0.04 0.05 -0.45 -0.04 6.85 6.37 1iylC1 LEU 419 H -0.11 0.25 0.15 -0.55 8.37 8.11 1iylC1 LEU 419 HA -0.06 0.16 0.83 -0.75 4.35 4.52 1iylC1 LEU 419 HB2 -0.06 -0.09 0.07 -0.04 1.64 1.52 1iylC1 LEU 419 HB3 0.07 0.15 -0.00 -0.04 1.64 1.81 1iylC1 LEU 419 HG -0.24 -0.08 -0.12 -0.04 1.64 1.15 1iylC1 LEU 419 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.69 1iylC1 LEU 419 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.71 1iylC1 PHE 420 H 0.25 0.67 0.28 -0.55 8.34 8.98 1iylC1 PHE 420 HA 0.15 0.08 0.73 -0.75 4.62 4.83 1iylC1 PHE 420 HB2 0.44 0.13 0.05 -0.04 3.15 3.73 1iylC1 PHE 420 HB3 0.20 -0.11 0.08 -0.04 3.06 3.19 1iylC1 PHE 420 HD2 0.16 -0.06 -0.01 -0.04 7.28 7.33 1iylC1 PHE 420 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 1iylC1 PHE 420 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.21 1iylC1 ASN 421 H 0.52 0.12 0.16 -0.55 8.53 8.79 1iylC1 ASN 421 HA 0.23 -0.05 0.37 -0.75 4.76 4.56 1iylC1 ASN 421 HB2 0.12 -0.13 -0.22 -0.04 2.88 2.61 1iylC1 ASN 421 HB3 0.21 0.34 0.39 -0.04 2.79 3.70 1iylC1 ASN 421 HD21 0.13 -0.10 0.05 -0.04 7.03 7.08 1iylC1 ASN 421 HD22 0.22 0.32 0.20 -0.04 7.74 8.45 1iylC1 TYR 422 H 0.20 0.18 -0.09 -0.55 8.29 8.02 1iylC1 TYR 422 HA 0.07 -0.00 0.35 -0.75 4.56 4.23 1iylC1 TYR 422 HB2 0.15 0.33 -0.21 -0.04 3.06 3.29 1iylC1 TYR 422 HB3 0.10 -0.09 -0.26 -0.04 2.98 2.69 1iylC1 TYR 422 HD2 0.08 0.03 -0.17 -0.04 7.15 7.05 1iylC1 TYR 422 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.82 1iylC1 ARG 423 H -0.38 0.14 0.12 -0.55 8.46 7.79 1iylC1 ARG 423 HA -0.03 0.22 0.90 -0.75 4.34 4.67 1iylC1 ARG 423 HB2 -0.14 0.03 0.05 -0.04 1.90 1.79 1iylC1 ARG 423 HB3 -0.11 -0.02 0.03 -0.04 1.80 1.66 1iylC1 ARG 423 HG2 -0.25 -0.02 0.08 -0.04 1.67 1.43 1iylC1 ARG 423 HG3 -0.22 0.01 -0.19 -0.04 1.67 1.24 1iylC1 ARG 423 HD2 -0.14 -0.00 -0.03 -0.04 3.22 3.00 1iylC1 ARG 423 HD3 -0.16 0.01 -0.05 -0.04 3.22 2.97 1iylC1 THR 424 H -0.08 0.37 0.16 -0.55 8.28 8.19 1iylC1 THR 424 HA -0.11 0.01 0.41 -0.75 4.39 3.94 1iylC1 THR 424 HB 0.23 0.12 -0.02 -0.04 4.32 4.60 1iylC1 THR 424 HG23 0.08 0.02 -0.22 -0.04 1.22 1.05 1iylC1 PHE 425 H 0.05 0.05 0.13 -0.55 8.34 8.01 1iylC1 PHE 425 HA 0.00 0.04 0.42 -0.75 4.62 4.33 1iylC1 PHE 425 HB2 0.01 -0.04 0.13 -0.04 3.15 3.20 1iylC1 PHE 425 HB3 0.00 0.09 0.13 -0.04 3.06 3.24 1iylC1 PHE 425 HD2 0.01 0.00 0.09 -0.04 7.28 7.34 1iylC1 PHE 425 HE2 0.00 0.00 0.02 -0.04 7.38 7.36 1iylC1 PHE 425 HZ 0.00 0.00 0.00 -0.04 7.32 7.28 1iylC1 PRO 426 HA 0.01 0.25 0.55 -0.51 4.44 4.74 1iylC1 PRO 426 HB2 0.04 -0.07 0.02 -0.04 2.28 2.23 1iylC1 PRO 426 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 1iylC1 PRO 426 HG2 0.04 -0.01 0.09 -0.04 2.03 2.10 1iylC1 PRO 426 HG3 0.00 0.10 0.10 -0.04 2.03 2.20 1iylC1 PRO 426 HD2 0.18 0.04 0.22 -0.04 3.68 4.07 1iylC1 PRO 426 HD3 0.04 0.09 0.24 -0.04 3.65 3.97 1iylC1 MET 427 H -0.01 0.44 0.40 -0.55 8.47 8.76 1iylC1 MET 427 HA 0.03 0.18 0.92 -0.75 4.52 4.90 1iylC1 MET 427 HB2 -0.04 -0.10 -0.05 -0.04 2.15 1.92 1iylC1 MET 427 HB3 0.00 -0.09 0.15 -0.04 2.03 2.05 1iylC1 MET 427 HG2 0.03 0.29 -0.41 -0.04 2.63 2.49 1iylC1 MET 427 HG3 -0.03 0.24 -0.02 -0.04 2.56 2.72 1iylC1 MET 427 HE3 0.01 0.02 -0.16 -0.04 2.10 1.94 1iylC1 ASP 428 H 0.02 0.14 0.25 -0.55 8.40 8.26 1iylC1 ASP 428 HA 0.01 0.16 0.79 -0.75 4.63 4.84 1iylC1 ASP 428 HB2 0.03 0.10 0.15 -0.04 2.71 2.94 1iylC1 ASP 428 HB3 0.03 0.02 0.26 -0.04 2.70 2.98 1iylC1 GLY 429 H 0.02 0.25 0.30 -0.55 8.43 8.45 1iylC1 GLY 429 HA2 -0.02 0.07 0.61 -0.51 4.01 4.16 1iylC1 GLY 429 HA3 0.02 0.28 0.31 -0.51 4.01 4.12 1iylC1 GLY 430 H 0.03 0.03 -0.10 -0.55 8.43 7.84 1iylC1 GLY 430 HA2 0.03 0.03 0.26 -0.51 4.01 3.82 1iylC1 GLY 430 HA3 0.02 0.30 0.78 -0.51 4.01 4.60 1iylC1 ILE 431 H 0.04 0.05 -0.02 -0.55 8.25 7.77 1iylC1 ILE 431 HA 0.03 0.26 0.99 -0.75 4.18 4.71 1iylC1 ILE 431 HB 0.08 -0.00 -0.15 -0.04 1.89 1.78 1iylC1 ILE 431 HG12 0.07 -0.06 -0.16 -0.04 1.49 1.30 1iylC1 ILE 431 HG13 0.07 -0.06 -0.15 -0.04 1.21 1.03 1iylC1 ILE 431 HG23 0.05 -0.01 -0.43 -0.04 0.93 0.50 1iylC1 ILE 431 HD13 0.16 0.03 -0.23 -0.04 0.88 0.80 1iylC1 ASP 432 H 0.04 0.59 0.26 -0.55 8.40 8.74 1iylC1 ASP 432 HA 0.02 0.10 0.53 -0.75 4.63 4.54 1iylC1 ASP 432 HB2 0.02 0.18 0.13 -0.04 2.71 3.00 1iylC1 ASP 432 HB3 0.03 -0.16 0.27 -0.04 2.70 2.80 1iylC1 LYS 433 H 0.02 0.19 0.24 -0.55 8.42 8.32 1iylC1 LYS 433 HA 0.02 0.14 0.34 -0.75 4.32 4.07 1iylC1 LYS 433 HB2 0.02 -0.01 0.20 -0.04 1.87 2.03 1iylC1 LYS 433 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1iylC1 LYS 433 HG2 0.01 0.04 0.16 -0.04 1.46 1.63 1iylC1 LYS 433 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 1iylC1 LYS 433 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 1iylC1 LYS 433 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1iylC1 LYS 433 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1iylC1 LYS 433 HE3 0.00 0.03 0.06 -0.04 2.99 3.04 1iylC1 LYS 434 H 0.02 -0.23 -0.86 -0.55 8.42 6.80 1iylC1 LYS 434 HA -0.00 0.30 0.97 -0.75 4.32 4.84 1iylC1 LYS 434 HB2 0.01 0.01 -0.11 -0.04 1.87 1.74 1iylC1 LYS 434 HB3 0.01 -0.11 0.05 -0.04 1.79 1.70 1iylC1 LYS 434 HG2 -0.00 0.06 0.00 -0.04 1.46 1.48 1iylC1 LYS 434 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.38 1iylC1 LYS 434 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 1iylC1 LYS 434 HD3 0.01 -0.08 -0.21 -0.04 1.68 1.36 1iylC1 LYS 434 HE2 -0.00 0.05 -0.61 -0.04 2.99 2.39 1iylC1 LYS 434 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 1iylC1 THR 435 H 0.02 -0.07 0.08 -0.55 8.28 7.76 1iylC1 THR 435 HA 0.01 0.25 0.71 -0.75 4.39 4.60 1iylC1 THR 435 HB 0.02 0.08 0.08 -0.04 4.32 4.45 1iylC1 THR 435 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.18 1iylC1 LYS 436 H 0.04 0.21 -0.05 -0.55 8.42 8.06 1iylC1 LYS 436 HA 0.10 0.09 0.26 -0.75 4.32 4.01 1iylC1 LYS 436 HB2 0.03 0.22 -0.30 -0.04 1.87 1.78 1iylC1 LYS 436 HB3 0.22 -0.02 0.22 -0.04 1.79 2.16 1iylC1 LYS 436 HG2 -0.19 0.00 -0.08 -0.04 1.46 1.15 1iylC1 LYS 436 HG3 0.06 -0.04 -0.08 -0.04 1.46 1.36 1iylC1 LYS 436 HD2 -0.04 0.01 -0.17 -0.04 1.69 1.44 1iylC1 LYS 436 HD3 0.00 -0.08 -0.43 -0.04 1.68 1.14 1iylC1 LYS 436 HE2 -0.10 -0.04 -0.13 -0.04 2.99 2.68 1iylC1 LYS 436 HE3 -0.04 0.08 -0.13 -0.04 2.99 2.86 1iylC1 GLU 437 H 0.05 -0.08 0.03 -0.55 8.60 8.06 1iylC1 GLU 437 HA 0.07 0.27 0.87 -0.75 4.29 4.74 1iylC1 GLU 437 HB2 0.04 -0.13 -0.00 -0.04 2.09 1.95 1iylC1 GLU 437 HB3 0.03 0.09 0.04 -0.04 1.99 2.12 1iylC1 GLU 437 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 1iylC1 GLU 437 HG3 0.05 0.02 0.07 -0.04 2.34 2.43 1iylC1 VAL 438 H 0.03 0.14 0.17 -0.55 8.24 8.04 1iylC1 VAL 438 HA 0.02 0.19 0.67 -0.75 4.13 4.25 1iylC1 VAL 438 HB 0.02 -0.02 0.13 -0.04 2.12 2.20 1iylC1 VAL 438 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1iylC1 VAL 438 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1iylC1 VAL 439 H 0.00 0.47 0.26 -0.55 8.24 8.42 1iylC1 VAL 439 HA -0.01 0.12 0.97 -0.75 4.13 4.46 1iylC1 VAL 439 HB -0.00 0.06 -0.00 -0.04 2.12 2.14 1iylC1 VAL 439 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1iylC1 VAL 439 HG23 0.01 0.06 0.02 -0.04 0.95 1.00 1iylC1 GLU 440 H -0.03 0.10 0.07 -0.55 8.60 8.19 1iylC1 GLU 440 HA -0.08 0.18 0.40 -0.75 4.29 4.03 1iylC1 GLU 440 HB2 -0.07 0.01 0.04 -0.04 2.09 2.02 1iylC1 GLU 440 HB3 -0.11 -0.04 0.16 -0.04 1.99 1.96 1iylC1 GLU 440 HG2 -0.04 -0.01 0.08 -0.04 2.34 2.33 1iylC1 GLU 440 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 1iylC1 ASP 441 H -0.27 0.19 0.12 -0.55 8.40 7.89 1iylC1 ASP 441 HA -1.38 -0.00 0.26 -0.75 4.63 2.75 1iylC1 ASP 441 HB2 -0.26 0.05 -0.08 -0.04 2.71 2.38 1iylC1 ASP 441 HB3 -0.61 0.01 0.16 -0.04 2.70 2.22 1iylC1 GLN 442 H -0.02 -0.00 -0.53 -0.55 8.47 7.36 1iylC1 GLN 442 HA 0.11 0.14 0.78 -0.75 4.36 4.64 1iylC1 GLN 442 HB2 0.02 0.19 0.01 -0.04 2.15 2.33 1iylC1 GLN 442 HB3 0.06 -0.04 0.07 -0.04 2.02 2.07 1iylC1 GLN 442 HG2 0.05 -0.11 -0.06 -0.04 2.40 2.23 1iylC1 GLN 442 HG3 0.09 -0.04 -0.25 -0.04 2.39 2.15 1iylC1 GLN 442 HE21 0.04 0.03 0.01 -0.04 6.97 7.00 1iylC1 GLN 442 HE22 0.05 -0.11 -0.07 -0.04 7.69 7.52 1iylC1 THR 443 H 0.15 0.18 0.05 -0.55 8.28 8.12 1iylC1 THR 443 HA 0.21 0.18 0.92 -0.75 4.39 4.94 1iylC1 THR 443 HB 0.12 -0.04 0.13 -0.04 4.32 4.50 1iylC1 THR 443 HG23 0.07 0.01 -0.17 -0.04 1.22 1.09 1iylC1 SER 444 H 0.14 0.45 0.01 -0.55 8.46 8.51 1iylC1 SER 444 HA 0.06 -0.06 0.46 -0.75 4.49 4.20 1iylC1 SER 444 HB2 0.03 -0.04 -0.19 -0.04 3.95 3.71 1iylC1 SER 444 HB3 0.03 0.27 0.05 -0.04 3.93 4.24 1iylC1 GLY 445 H 0.02 0.22 0.34 -0.55 8.43 8.47 1iylC1 GLY 445 HA2 0.10 0.13 0.61 -0.51 4.01 4.34 1iylC1 GLY 445 HA3 0.02 0.01 0.45 -0.51 4.01 3.99 1iylC1 ILE 446 H -0.09 0.15 -0.10 -0.55 8.25 7.65 1iylC1 ILE 446 HA -0.21 0.00 0.46 -0.75 4.18 3.69 1iylC1 ILE 446 HB -0.25 -0.06 0.17 -0.04 1.89 1.70 1iylC1 ILE 446 HG12 -0.21 -0.02 -0.05 -0.04 1.49 1.16 1iylC1 ILE 446 HG13 -0.43 -0.03 -0.09 -0.04 1.21 0.63 1iylC1 ILE 446 HG23 -0.63 0.01 -0.12 -0.04 0.93 0.15 1iylC1 ILE 446 HD13 -0.52 0.01 -0.14 -0.04 0.88 0.19 1iylC1 GLY 447 H -0.14 0.45 0.50 -0.55 8.43 8.70 1iylC1 GLY 447 HA2 -0.80 0.08 0.83 -0.51 4.01 3.60 1iylC1 GLY 447 HA3 -0.33 0.04 0.38 -0.51 4.01 3.59 1iylC1 VAL 448 H -0.13 -0.05 0.01 -0.55 8.24 7.52 1iylC1 VAL 448 HA 0.18 0.09 0.54 -0.75 4.13 4.19 1iylC1 VAL 448 HB -0.04 -0.06 -0.15 -0.04 2.12 1.83 1iylC1 VAL 448 HG13 0.10 0.01 -0.26 -0.04 0.97 0.77 1iylC1 VAL 448 HG23 -0.03 0.02 -0.52 -0.04 0.95 0.37 1iylC1 VAL 449 H 0.26 0.20 -0.01 -0.55 8.24 8.14 1iylC1 VAL 449 HA 0.19 0.10 0.83 -0.75 4.13 4.50 1iylC1 VAL 449 HB -0.30 -0.04 -0.06 -0.04 2.12 1.68 1iylC1 VAL 449 HG13 0.18 0.04 -0.17 -0.04 0.97 0.98 1iylC1 VAL 449 HG23 -0.01 0.06 -0.41 -0.04 0.95 0.55 1iylC1 LEU 450 H 0.18 0.11 -0.00 -0.55 8.37 8.11 1iylC1 LEU 450 HA -0.02 0.19 0.68 -0.75 4.35 4.44 1iylC1 LEU 450 HB2 -0.07 -0.03 0.00 -0.04 1.64 1.50 1iylC1 LEU 450 HB3 -0.07 -0.01 -0.06 -0.04 1.64 1.46 1iylC1 LEU 450 HG -0.00 0.07 -0.09 -0.04 1.64 1.58 1iylC1 LEU 450 HD13 0.12 0.03 -0.36 -0.04 0.93 0.67 1iylC1 LEU 450 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.60 1iylC1 LEU 451 H -0.18 0.18 -0.00 -0.55 8.37 7.82 1iylC1 LEU 451 HA -0.21 0.16 0.22 -0.75 4.35 3.77 1iylC1 LEU 451 HB2 -0.26 -0.01 0.03 -0.04 1.64 1.37 1iylC1 LEU 451 HB3 -0.30 0.02 -0.00 -0.04 1.64 1.32 1iylC1 LEU 451 HG -0.52 0.01 -0.01 -0.04 1.64 1.08 1iylC1 LEU 451 HD13 -0.51 0.02 -0.02 -0.04 0.93 0.37 1iylC1 LEU 451 HD23 -1.05 0.02 -0.14 -0.04 0.89 -0.32