============================================================================= 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 16 1.000 19.952 56.519 24.834 -99.200 -91.000 TRP 18 1.040 27.581 49.822 23.788 -99.200 -91.000 TRP6 18 1.020 26.796 50.385 21.634 -99.200 -91.000 TYR 33 0.840 7.005 42.384 13.574 -99.200 -91.000 TYR 37 0.840 4.762 46.992 11.430 -99.200 -91.000 TYR 40 0.840 15.188 49.370 7.884 -99.200 -91.000 PHE 48 1.000 3.955 51.433 0.038 -99.200 -91.000 PHE 50 1.000 11.419 47.445 3.977 -99.200 -91.000 TYR 52 0.840 11.575 44.098 8.866 -99.200 -91.000 HIS 54 0.900 8.795 35.909 15.323 -99.200 -91.000 PHE 56 1.000 13.574 38.819 5.386 -99.200 -91.000 PHE 57 1.000 13.659 39.880 11.922 -99.200 -91.000 TRP 59 1.040 17.171 32.980 3.864 -99.200 -91.000 TRP6 59 1.020 16.959 34.936 2.564 -99.200 -91.000 TRP 66 1.040 24.015 31.913 13.451 -99.200 -91.000 TRP6 66 1.020 23.001 32.750 15.410 -99.200 -91.000 TRP 70 1.040 30.405 39.773 15.009 -99.200 -91.000 TRP6 70 1.020 31.214 38.776 13.034 -99.200 -91.000 HIS 71 0.900 22.416 38.508 15.477 -99.200 -91.000 PHE 85 1.000 19.715 44.135 15.323 -99.200 -91.000 PHE 93 1.000 34.856 41.696 0.157 -99.200 -91.000 PHE 109 1.000 18.055 42.969 9.181 -99.200 -91.000 HIS 113 0.900 11.670 55.248 19.082 -99.200 -91.000 TRP 139 1.040 41.591 43.044 10.650 -99.200 -91.000 TRP6 139 1.020 42.112 44.475 12.457 -99.200 -91.000 TYR 143 0.840 29.825 49.807 5.484 -99.200 -91.000 TYR 158 0.840 15.413 51.548 -4.424 -99.200 -91.000 HIS 160 0.900 10.459 50.186 -8.012 -99.200 -91.000 TRP 165 1.040 -0.182 49.909 -13.479 -99.200 -91.000 TRP6 165 1.020 -2.268 51.002 -13.620 -99.200 -91.000 HIS 169 0.900 -4.168 54.106 -10.546 -99.200 -91.000 PHE 173 1.000 5.590 51.575 -6.726 -99.200 -91.000 HIS 175 0.900 0.840 58.936 -9.332 -99.200 -91.000 TYR 189 0.840 3.608 47.450 -16.561 -99.200 -91.000 TYR 216 0.840 32.436 29.504 -6.511 -99.200 -91.000 TYR 218 0.840 26.034 35.173 -15.034 -99.200 -91.000 PHE 222 1.000 28.560 39.973 -12.597 -99.200 -91.000 PHE 228 1.000 26.983 32.608 -1.960 -99.200 -91.000 PHE 233 1.000 24.594 28.799 -4.372 -99.200 -91.000 HIS 235 0.900 20.995 30.177 6.029 -99.200 -91.000 TRP 236 1.040 23.451 33.333 2.481 -99.200 -91.000 TRP6 236 1.020 22.029 34.903 3.524 -99.200 -91.000 HIS 240 0.900 16.533 25.773 10.285 -99.200 -91.000 TYR 252 0.840 11.102 28.315 -9.163 -99.200 -91.000 TYR 264 0.840 21.018 30.030 -9.370 -99.200 -91.000 PHE 265 1.000 14.332 31.878 -12.179 -99.200 -91.000 TYR 267 0.840 11.490 34.708 -7.142 -99.200 -91.000 TYR 268 0.840 15.584 39.584 -0.657 -99.200 -91.000 PHE 272 1.000 7.576 48.041 1.222 -99.200 -91.000 HIS 280 0.900 -5.716 45.911 -2.380 -99.200 -91.000 TYR 287 0.840 12.890 43.400 -1.952 -99.200 -91.000 PHE 289 1.000 20.213 36.396 -2.347 -99.200 -91.000 TYR 290 0.840 24.230 36.407 -5.064 -99.200 -91.000 TYR 291 0.840 21.059 37.299 -12.658 -99.200 -91.000 PHE 296 1.000 29.766 32.438 -19.270 -99.200 -91.000 TYR 301 0.840 24.470 37.158 -21.068 -99.200 -91.000 PHE 319 1.000 6.076 31.262 -4.559 -99.200 -91.000 PHE 324 1.000 11.269 39.443 -9.448 -99.200 -91.000 TYR 334 0.840 24.093 42.683 -20.875 -99.200 -91.000 PHE 335 1.000 17.320 41.337 -15.500 -99.200 -91.000 PHE 341 1.000 12.429 44.002 -13.737 -99.200 -91.000 PHE 347 1.000 19.076 57.183 -7.997 -99.200 -91.000 TYR 350 0.840 25.758 48.098 -4.120 -99.200 -91.000 TYR 351 0.840 28.724 53.762 1.346 -99.200 -91.000 PHE 353 1.000 35.500 51.007 8.264 -99.200 -91.000 TYR 355 0.840 41.095 45.737 -0.271 -99.200 -91.000 PHE 358 1.000 39.990 52.560 -11.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iylA1 THR 68 HA 0.01 -0.19 -0.25 -0.75 4.39 3.21 1iylA1 THR 68 HB 0.02 0.04 -0.09 -0.04 4.32 4.25 1iylA1 THR 68 HG23 0.02 -0.02 0.04 -0.04 1.22 1.22 1iylA1 PRO 69 HA 0.02 0.00 0.33 -0.51 4.44 4.28 1iylA1 PRO 69 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 1iylA1 PRO 69 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1iylA1 PRO 69 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1iylA1 PRO 69 HG3 0.02 0.02 0.03 -0.04 2.03 2.05 1iylA1 PRO 69 HD2 0.01 0.04 0.31 -0.04 3.68 3.99 1iylA1 PRO 69 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 1iylA1 GLU 70 H 0.01 0.19 0.10 -0.55 8.60 8.36 1iylA1 GLU 70 HA 0.01 0.26 0.98 -0.75 4.29 4.78 1iylA1 GLU 70 HB2 0.01 -0.03 -0.33 -0.04 2.09 1.70 1iylA1 GLU 70 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1iylA1 GLU 70 HG2 0.01 0.14 -0.17 -0.04 2.34 2.28 1iylA1 GLU 70 HG3 0.01 -0.12 -0.22 -0.04 2.34 1.97 1iylA1 ASP 71 H 0.01 0.15 0.13 -0.55 8.40 8.13 1iylA1 ASP 71 HA 0.01 0.10 0.47 -0.75 4.63 4.46 1iylA1 ASP 71 HB2 0.01 -0.01 0.15 -0.04 2.71 2.81 1iylA1 ASP 71 HB3 0.01 0.04 -0.01 -0.04 2.70 2.69 1iylA1 VAL 72 H 0.01 0.10 -0.03 -0.55 8.24 7.77 1iylA1 VAL 72 HA 0.01 0.23 0.80 -0.75 4.13 4.42 1iylA1 VAL 72 HB 0.01 -0.03 0.02 -0.04 2.12 2.08 1iylA1 VAL 72 HG13 0.01 0.06 -0.05 -0.04 0.97 0.94 1iylA1 VAL 72 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 1iylA1 PRO 73 HA 0.01 -0.05 0.38 -0.51 4.44 4.27 1iylA1 PRO 73 HB2 0.02 0.14 -0.05 -0.04 2.28 2.35 1iylA1 PRO 73 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1iylA1 PRO 73 HG2 0.01 0.07 0.00 -0.04 2.03 2.07 1iylA1 PRO 73 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1iylA1 PRO 73 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1iylA1 PRO 73 HD3 0.01 0.14 0.09 -0.04 3.65 3.85 1iylA1 ASN 74 H 0.01 0.04 0.18 -0.55 8.53 8.22 1iylA1 ASN 74 HA 0.01 0.16 0.62 -0.75 4.76 4.80 1iylA1 ASN 74 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 1iylA1 ASN 74 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1iylA1 ASN 74 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1iylA1 ASN 74 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 1iylA1 ASP 75 H 0.02 -0.02 0.03 -0.55 8.40 7.88 1iylA1 ASP 75 HA 0.01 0.15 0.66 -0.75 4.63 4.70 1iylA1 ASP 75 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 1iylA1 ASP 75 HB3 0.02 -0.07 0.06 -0.04 2.70 2.67 1iylA1 PRO 76 HA 0.01 0.03 0.38 -0.51 4.44 4.35 1iylA1 PRO 76 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 1iylA1 PRO 76 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1iylA1 PRO 76 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1iylA1 PRO 76 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1iylA1 PRO 76 HD2 0.01 0.06 0.16 -0.04 3.68 3.88 1iylA1 PRO 76 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 1iylA1 LEU 77 H 0.01 0.06 0.14 -0.55 8.37 8.04 1iylA1 LEU 77 HA 0.02 0.20 0.79 -0.75 4.35 4.61 1iylA1 LEU 77 HB2 0.02 0.02 0.11 -0.04 1.64 1.75 1iylA1 LEU 77 HB3 0.02 0.01 0.05 -0.04 1.64 1.67 1iylA1 LEU 77 HG 0.01 -0.08 0.09 -0.04 1.64 1.62 1iylA1 LEU 77 HD13 0.01 0.01 -0.20 -0.04 0.93 0.72 1iylA1 LEU 77 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1iylA1 PRO 78 HA 0.02 0.01 0.37 -0.51 4.44 4.33 1iylA1 PRO 78 HB2 0.02 -0.01 -0.04 -0.04 2.28 2.20 1iylA1 PRO 78 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 1iylA1 PRO 78 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1iylA1 PRO 78 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1iylA1 PRO 78 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 1iylA1 PRO 78 HD3 0.03 0.17 0.23 -0.04 3.65 4.03 1iylA1 LEU 79 H 0.00 0.13 0.18 -0.55 8.37 8.13 1iylA1 LEU 79 HA -0.01 0.14 0.85 -0.75 4.35 4.58 1iylA1 LEU 79 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 1iylA1 LEU 79 HB3 -0.02 0.02 0.08 -0.04 1.64 1.68 1iylA1 LEU 79 HG -0.00 0.09 -0.12 -0.04 1.64 1.57 1iylA1 LEU 79 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1iylA1 LEU 79 HD23 -0.01 0.00 0.05 -0.04 0.89 0.90 1iylA1 ILE 80 H -0.02 0.07 0.13 -0.55 8.25 7.88 1iylA1 ILE 80 HA -0.03 0.04 0.35 -0.75 4.18 3.79 1iylA1 ILE 80 HB -0.04 0.05 0.09 -0.04 1.89 1.94 1iylA1 ILE 80 HG12 -0.03 -0.03 0.09 -0.04 1.49 1.48 1iylA1 ILE 80 HG13 -0.05 0.00 -0.12 -0.04 1.21 1.00 1iylA1 ILE 80 HG23 -0.02 0.00 0.07 -0.04 0.93 0.95 1iylA1 ILE 80 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.78 1iylA1 SER 81 H -0.07 0.17 0.23 -0.55 8.46 8.25 1iylA1 SER 81 HA -0.15 0.20 0.91 -0.75 4.49 4.70 1iylA1 SER 81 HB2 -0.10 0.09 0.12 -0.04 3.95 4.02 1iylA1 SER 81 HB3 -0.18 -0.28 0.16 -0.04 3.93 3.59 1iylA1 ASP 82 H -0.53 0.18 0.18 -0.55 8.40 7.68 1iylA1 ASP 82 HA -0.22 0.19 0.76 -0.75 4.63 4.59 1iylA1 ASP 82 HB2 -0.85 0.04 0.10 -0.04 2.71 1.95 1iylA1 ASP 82 HB3 -0.34 -0.07 0.17 -0.04 2.70 2.41 1iylA1 PHE 83 H -0.33 0.06 -0.08 -0.55 8.34 7.44 1iylA1 PHE 83 HA -0.10 0.22 1.09 -0.75 4.62 5.08 1iylA1 PHE 83 HB2 -0.24 -0.01 -0.04 -0.04 3.15 2.81 1iylA1 PHE 83 HB3 -0.21 0.07 -0.06 -0.04 3.06 2.82 1iylA1 PHE 83 HD2 -0.11 0.06 -0.13 -0.04 7.28 7.05 1iylA1 PHE 83 HE2 -0.07 0.03 -0.06 -0.04 7.38 7.24 1iylA1 PHE 83 HZ -0.06 0.06 -0.04 -0.04 7.32 7.25 1iylA1 GLU 84 H 0.03 0.62 0.28 -0.55 8.60 8.98 1iylA1 GLU 84 HA -0.13 0.15 0.87 -0.75 4.29 4.42 1iylA1 GLU 84 HB2 0.03 0.04 0.04 -0.04 2.09 2.16 1iylA1 GLU 84 HB3 -0.00 0.00 -0.19 -0.04 1.99 1.76 1iylA1 GLU 84 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.23 1iylA1 GLU 84 HG3 0.05 0.08 -0.29 -0.04 2.34 2.14 1iylA1 TRP 85 H 0.02 0.13 0.13 -0.55 7.97 7.70 1iylA1 TRP 85 HA 0.03 0.11 0.54 -0.75 4.62 4.55 1iylA1 TRP 85 HB2 0.03 -0.02 0.14 -0.04 3.23 3.33 1iylA1 TRP 85 HB3 0.02 0.02 -0.02 -0.04 3.23 3.22 1iylA1 TRP 85 HD1 0.02 0.00 0.03 -0.04 7.22 7.23 1iylA1 TRP 85 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 1iylA1 TRP 85 HE3 0.01 0.12 -0.11 -0.04 7.59 7.56 1iylA1 TRP 85 HZ2 -0.01 0.03 -0.11 -0.04 7.44 7.31 1iylA1 TRP 85 HZ3 -0.03 -0.01 -0.24 -0.04 7.13 6.80 1iylA1 TRP 85 HH2 -0.03 -0.00 -0.31 -0.04 7.19 6.80 1iylA1 SER 86 H 0.30 0.83 0.37 -0.55 8.46 9.42 1iylA1 SER 86 HA 0.15 0.13 0.90 -0.75 4.49 4.91 1iylA1 SER 86 HB2 0.10 0.05 -0.11 -0.04 3.95 3.95 1iylA1 SER 86 HB3 0.12 -0.06 -0.04 -0.04 3.93 3.91 1iylA1 THR 87 H 0.11 0.13 0.09 -0.55 8.28 8.06 1iylA1 THR 87 HA 0.13 0.17 0.66 -0.75 4.39 4.60 1iylA1 THR 87 HB 0.06 0.00 0.08 -0.04 4.32 4.43 1iylA1 THR 87 HG23 0.06 -0.02 0.08 -0.04 1.22 1.29 1iylA1 LEU 88 H 0.21 0.55 0.33 -0.55 8.37 8.91 1iylA1 LEU 88 HA 0.09 0.07 0.57 -0.75 4.35 4.32 1iylA1 LEU 88 HB2 0.20 0.10 0.02 -0.04 1.64 1.92 1iylA1 LEU 88 HB3 0.18 -0.02 -0.04 -0.04 1.64 1.72 1iylA1 LEU 88 HG -0.04 -0.20 -0.12 -0.04 1.64 1.24 1iylA1 LEU 88 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.84 1iylA1 LEU 88 HD23 -0.33 0.01 -0.16 -0.04 0.89 0.36 1iylA1 ASP 89 H 0.04 0.15 0.06 -0.55 8.40 8.10 1iylA1 ASP 89 HA 0.14 0.22 0.86 -0.75 4.63 5.09 1iylA1 ASP 89 HB2 0.06 0.17 -0.02 -0.04 2.71 2.88 1iylA1 ASP 89 HB3 0.04 -0.02 0.26 -0.04 2.70 2.93 1iylA1 ILE 90 H 0.15 0.33 -0.03 -0.55 8.25 8.15 1iylA1 ILE 90 HA -0.12 0.03 0.30 -0.75 4.18 3.64 1iylA1 ILE 90 HB -0.21 0.02 0.06 -0.04 1.89 1.72 1iylA1 ILE 90 HG12 0.18 -0.00 -0.01 -0.04 1.49 1.63 1iylA1 ILE 90 HG13 -0.06 0.00 -0.26 -0.04 1.21 0.86 1iylA1 ILE 90 HG23 -0.34 0.01 -0.07 -0.04 0.93 0.48 1iylA1 ILE 90 HD13 -0.37 0.03 -0.16 -0.04 0.88 0.35 1iylA1 ASP 91 H 0.08 -0.07 -0.92 -0.55 8.40 6.94 1iylA1 ASP 91 HA 0.03 0.18 0.61 -0.75 4.63 4.69 1iylA1 ASP 91 HB2 0.11 -0.06 0.02 -0.04 2.71 2.74 1iylA1 ASP 91 HB3 0.07 0.02 -0.05 -0.04 2.70 2.69 1iylA1 ASP 92 H 0.02 0.30 0.00 -0.55 8.40 8.18 1iylA1 ASP 92 HA 0.02 0.12 0.65 -0.75 4.63 4.66 1iylA1 ASP 92 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 1iylA1 ASP 92 HB3 0.01 0.08 0.30 -0.04 2.70 3.05 1iylA1 ASN 93 H 0.02 0.29 0.19 -0.55 8.53 8.48 1iylA1 ASN 93 HA 0.02 0.08 0.24 -0.75 4.76 4.36 1iylA1 ASN 93 HB2 0.05 0.09 0.15 -0.04 2.88 3.13 1iylA1 ASN 93 HB3 0.04 0.00 0.03 -0.04 2.79 2.82 1iylA1 ASN 93 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1iylA1 ASN 93 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1iylA1 LEU 94 H 0.01 0.06 -0.40 -0.55 8.37 7.50 1iylA1 LEU 94 HA 0.02 0.11 0.36 -0.75 4.35 4.08 1iylA1 LEU 94 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1iylA1 LEU 94 HB3 0.01 0.06 -0.07 -0.04 1.64 1.60 1iylA1 LEU 94 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1iylA1 LEU 94 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1iylA1 LEU 94 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1iylA1 GLN 95 H -0.02 0.40 -0.13 -0.55 8.47 8.17 1iylA1 GLN 95 HA -0.03 0.12 0.63 -0.75 4.36 4.33 1iylA1 GLN 95 HB2 -0.04 0.24 0.14 -0.04 2.15 2.45 1iylA1 GLN 95 HB3 -0.05 -0.05 0.00 -0.04 2.02 1.88 1iylA1 GLN 95 HG2 -0.00 0.06 0.01 -0.04 2.40 2.43 1iylA1 GLN 95 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 1iylA1 GLN 95 HE21 0.03 0.05 0.07 -0.04 6.97 7.07 1iylA1 GLN 95 HE22 0.02 -0.03 0.06 -0.04 7.69 7.70 1iylA1 LEU 96 H -0.10 0.49 -0.06 -0.55 8.37 8.15 1iylA1 LEU 96 HA -0.36 -0.01 0.27 -0.75 4.35 3.49 1iylA1 LEU 96 HB2 -0.21 0.06 0.00 -0.04 1.64 1.46 1iylA1 LEU 96 HB3 -0.20 0.11 0.02 -0.04 1.64 1.52 1iylA1 LEU 96 HG -0.67 -0.03 -0.10 -0.04 1.64 0.80 1iylA1 LEU 96 HD13 -0.65 -0.03 0.02 -0.04 0.93 0.23 1iylA1 LEU 96 HD23 -0.23 0.05 0.02 -0.04 0.89 0.68 1iylA1 ASP 97 H -0.03 0.29 -0.79 -0.55 8.40 7.32 1iylA1 ASP 97 HA 0.09 0.02 0.39 -0.75 4.63 4.37 1iylA1 ASP 97 HB2 0.04 0.13 0.11 -0.04 2.71 2.95 1iylA1 ASP 97 HB3 0.04 0.03 -0.07 -0.04 2.70 2.66 1iylA1 GLU 98 H -0.04 0.35 -0.10 -0.55 8.60 8.27 1iylA1 GLU 98 HA 0.02 0.04 0.48 -0.75 4.29 4.07 1iylA1 GLU 98 HB2 -0.07 0.03 0.11 -0.04 2.09 2.12 1iylA1 GLU 98 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1iylA1 GLU 98 HG2 0.01 -0.01 0.11 -0.04 2.34 2.41 1iylA1 GLU 98 HG3 -0.02 0.05 0.34 -0.04 2.34 2.67 1iylA1 LEU 99 H -0.21 0.52 -0.12 -0.55 8.37 8.02 1iylA1 LEU 99 HA -0.34 0.03 0.29 -0.75 4.35 3.57 1iylA1 LEU 99 HB2 -0.58 -0.04 -0.00 -0.04 1.64 0.97 1iylA1 LEU 99 HB3 -0.64 0.16 0.06 -0.04 1.64 1.18 1iylA1 LEU 99 HG -1.10 0.00 -0.21 -0.04 1.64 0.28 1iylA1 LEU 99 HD13 -1.19 -0.00 -0.04 -0.04 0.93 -0.34 1iylA1 LEU 99 HD23 -1.24 -0.01 -0.08 -0.04 0.89 -0.48 1iylA1 TYR 100 H -0.03 0.40 -0.42 -0.55 8.29 7.70 1iylA1 TYR 100 HA 0.10 -0.02 0.33 -0.75 4.56 4.21 1iylA1 TYR 100 HB2 0.09 -0.01 0.06 -0.04 3.06 3.16 1iylA1 TYR 100 HB3 0.04 0.27 0.16 -0.04 2.98 3.41 1iylA1 TYR 100 HD2 0.18 -0.03 -0.15 -0.04 7.15 7.11 1iylA1 TYR 100 HE2 -0.07 0.12 -0.07 -0.04 6.85 6.79 1iylA1 LYS 101 H 0.15 0.47 -0.09 -0.55 8.42 8.40 1iylA1 LYS 101 HA 0.07 0.01 0.39 -0.75 4.32 4.05 1iylA1 LYS 101 HB2 0.14 0.03 0.15 -0.04 1.87 2.15 1iylA1 LYS 101 HB3 0.07 0.08 0.15 -0.04 1.79 2.06 1iylA1 LYS 101 HG2 0.09 -0.04 -0.01 -0.04 1.46 1.46 1iylA1 LYS 101 HG3 0.09 -0.01 -0.08 -0.04 1.46 1.43 1iylA1 LYS 101 HD2 0.11 -0.01 0.00 -0.04 1.69 1.76 1iylA1 LYS 101 HD3 0.15 0.00 0.04 -0.04 1.68 1.83 1iylA1 LYS 101 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.01 1iylA1 LYS 101 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.03 1iylA1 LEU 102 H -0.02 0.64 -0.19 -0.55 8.37 8.25 1iylA1 LEU 102 HA 0.02 0.01 0.36 -0.75 4.35 3.99 1iylA1 LEU 102 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.59 1iylA1 LEU 102 HB3 -0.09 0.08 0.07 -0.04 1.64 1.67 1iylA1 LEU 102 HG 0.04 0.02 -0.59 -0.04 1.64 1.07 1iylA1 LEU 102 HD13 0.06 0.02 -0.24 -0.04 0.93 0.72 1iylA1 LEU 102 HD23 0.03 -0.02 -0.30 -0.04 0.89 0.56 1iylA1 LEU 103 H -0.07 0.54 -0.12 -0.55 8.37 8.18 1iylA1 LEU 103 HA 0.15 0.04 0.44 -0.75 4.35 4.22 1iylA1 LEU 103 HB2 -0.23 0.14 0.13 -0.04 1.64 1.65 1iylA1 LEU 103 HB3 -0.14 -0.02 -0.06 -0.04 1.64 1.37 1iylA1 LEU 103 HG -0.14 -0.01 -0.04 -0.04 1.64 1.41 1iylA1 LEU 103 HD13 -0.05 0.04 -0.13 -0.04 0.93 0.74 1iylA1 LEU 103 HD23 -0.52 -0.01 -0.08 -0.04 0.89 0.24 1iylA1 TYR 104 H 0.06 0.62 -0.04 -0.55 8.29 8.38 1iylA1 TYR 104 HA 0.10 0.04 0.45 -0.75 4.56 4.40 1iylA1 TYR 104 HB2 -0.56 0.03 0.12 -0.04 3.06 2.60 1iylA1 TYR 104 HB3 -0.17 0.01 0.08 -0.04 2.98 2.86 1iylA1 TYR 104 HD2 -0.03 0.06 -0.02 -0.04 7.15 7.12 1iylA1 TYR 104 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.80 1iylA1 ASP 105 H 0.07 0.34 -0.38 -0.55 8.40 7.88 1iylA1 ASP 105 HA -0.06 0.17 0.81 -0.75 4.63 4.79 1iylA1 ASP 105 HB2 -0.01 0.09 0.12 -0.04 2.71 2.87 1iylA1 ASP 105 HB3 -0.04 -0.11 0.05 -0.04 2.70 2.56 1iylA1 ASN 106 H 0.04 0.36 -0.05 -0.55 8.53 8.34 1iylA1 ASN 106 HA -0.04 0.23 1.06 -0.75 4.76 5.26 1iylA1 ASN 106 HB2 -0.01 0.07 -0.04 -0.04 2.88 2.85 1iylA1 ASN 106 HB3 -0.10 -0.08 0.26 -0.04 2.79 2.84 1iylA1 ASN 106 HD21 -0.24 -0.06 -0.00 -0.04 7.03 6.69 1iylA1 ASN 106 HD22 -0.06 0.33 0.06 -0.04 7.74 8.03 1iylA1 TYR 107 H 0.22 0.30 0.02 -0.55 8.29 8.28 1iylA1 TYR 107 HA 0.11 0.07 0.97 -0.75 4.56 4.95 1iylA1 TYR 107 HB2 0.19 -0.15 0.14 -0.04 3.06 3.20 1iylA1 TYR 107 HB3 0.33 0.05 0.17 -0.04 2.98 3.49 1iylA1 TYR 107 HD2 0.36 0.02 -0.13 -0.04 7.15 7.36 1iylA1 TYR 107 HE2 0.09 -0.06 -0.13 -0.04 6.85 6.71 1iylA1 VAL 108 HA 0.01 0.09 0.35 -0.75 4.13 3.82 1iylA1 VAL 108 HB 0.15 0.00 0.02 -0.04 2.12 2.25 1iylA1 VAL 108 HG13 0.05 -0.13 0.14 -0.04 0.97 0.99 1iylA1 VAL 108 HG23 -0.52 -0.00 0.14 -0.04 0.95 0.53 1iylA1 GLU 109 H 0.13 0.21 0.14 -0.55 8.60 8.53 1iylA1 GLU 109 HA 0.03 -0.01 0.23 -0.75 4.29 3.79 1iylA1 GLU 109 HB2 -0.11 -0.32 0.14 -0.04 2.09 1.75 1iylA1 GLU 109 HB3 0.01 0.40 0.21 -0.04 1.99 2.56 1iylA1 GLU 109 HG2 0.03 -0.06 -0.33 -0.04 2.34 1.93 1iylA1 GLU 109 HG3 -0.01 -0.25 0.08 -0.04 2.34 2.12 1iylA1 ASP 110 H -0.10 0.12 0.11 -0.55 8.40 7.98 1iylA1 ASP 110 HA 0.02 0.07 0.56 -0.75 4.63 4.53 1iylA1 ASP 110 HB2 -0.18 0.07 0.07 -0.04 2.71 2.63 1iylA1 ASP 110 HB3 0.08 -0.00 0.14 -0.04 2.70 2.88 1iylA1 ILE 111 H 0.05 0.15 0.19 -0.55 8.25 8.09 1iylA1 ILE 111 HA 0.03 0.10 0.32 -0.75 4.18 3.87 1iylA1 ILE 111 HB 0.03 -0.06 0.11 -0.04 1.89 1.93 1iylA1 ILE 111 HG12 0.04 0.04 0.08 -0.04 1.49 1.61 1iylA1 ILE 111 HG13 0.06 -0.04 0.14 -0.04 1.21 1.33 1iylA1 ILE 111 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1iylA1 ILE 111 HD13 0.03 0.00 0.03 -0.04 0.88 0.90 1iylA1 ASP 112 H 0.04 -0.03 -0.34 -0.55 8.40 7.53 1iylA1 ASP 112 HA 0.01 0.05 0.32 -0.75 4.63 4.25 1iylA1 ASP 112 HB2 0.07 -0.07 -0.06 -0.04 2.71 2.60 1iylA1 ASP 112 HB3 0.02 0.08 -0.02 -0.04 2.70 2.73 1iylA1 ALA 113 H 0.04 0.27 -0.29 -0.55 8.40 7.88 1iylA1 ALA 113 HA -0.01 0.00 0.30 -0.75 4.34 3.88 1iylA1 ALA 113 HB3 -0.02 0.09 0.16 -0.04 1.41 1.61 1iylA1 THR 114 H -0.10 -0.19 0.28 -0.55 8.28 7.72 1iylA1 THR 114 HA -0.20 0.04 0.56 -0.75 4.39 4.03 1iylA1 THR 114 HB -0.51 -0.05 0.06 -0.04 4.32 3.78 1iylA1 THR 114 HG23 -0.14 0.09 -0.06 -0.04 1.22 1.06 1iylA1 PHE 115 H -0.09 -0.03 0.31 -0.55 8.34 7.98 1iylA1 PHE 115 HA -0.27 0.48 1.05 -0.75 4.62 5.13 1iylA1 PHE 115 HB2 -0.61 -0.25 0.14 -0.04 3.15 2.39 1iylA1 PHE 115 HB3 -1.38 0.03 0.04 -0.04 3.06 1.71 1iylA1 PHE 115 HD2 -0.42 -0.09 -0.05 -0.04 7.28 6.67 1iylA1 PHE 115 HE2 -0.16 0.00 -0.13 -0.04 7.38 7.06 1iylA1 PHE 115 HZ -0.10 0.02 -0.13 -0.04 7.32 7.07 1iylA1 ARG 116 H 0.10 0.05 0.30 -0.55 8.46 8.36 1iylA1 ARG 116 HA -0.05 0.26 0.83 -0.75 4.34 4.63 1iylA1 ARG 116 HB2 -0.09 -0.10 0.06 -0.04 1.90 1.73 1iylA1 ARG 116 HB3 -0.48 0.16 0.10 -0.04 1.80 1.55 1iylA1 ARG 116 HG2 -0.17 -0.19 -0.58 -0.04 1.67 0.70 1iylA1 ARG 116 HG3 -0.39 -0.02 -0.08 -0.04 1.67 1.14 1iylA1 ARG 116 HD2 -0.34 0.25 0.15 -0.04 3.22 3.24 1iylA1 ARG 116 HD3 -0.13 0.22 0.21 -0.04 3.22 3.48 1iylA1 PHE 117 H 0.06 0.25 0.14 -0.55 8.34 8.23 1iylA1 PHE 117 HA -0.26 0.15 0.50 -0.75 4.62 4.26 1iylA1 PHE 117 HB2 -0.66 0.01 0.06 -0.04 3.15 2.53 1iylA1 PHE 117 HB3 -1.03 -0.03 -0.04 -0.04 3.06 1.93 1iylA1 PHE 117 HD2 -0.15 0.13 -0.06 -0.04 7.28 7.16 1iylA1 PHE 117 HE2 0.11 0.01 -0.21 -0.04 7.38 7.24 1iylA1 PHE 117 HZ 0.22 -0.05 -0.13 -0.04 7.32 7.31 1iylA1 LYS 118 H -0.17 0.62 0.12 -0.55 8.42 8.43 1iylA1 LYS 118 HA 0.12 0.17 0.86 -0.75 4.32 4.71 1iylA1 LYS 118 HB2 0.06 0.02 -0.21 -0.04 1.87 1.70 1iylA1 LYS 118 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.74 1iylA1 LYS 118 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 1iylA1 LYS 118 HG3 0.10 0.01 -0.02 -0.04 1.46 1.51 1iylA1 LYS 118 HD2 0.05 0.06 -0.02 -0.04 1.69 1.73 1iylA1 LYS 118 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1iylA1 LYS 118 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1iylA1 LYS 118 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1iylA1 TYR 119 H -0.20 0.24 -0.27 -0.55 8.29 7.51 1iylA1 TYR 119 HA -0.34 0.01 0.31 -0.75 4.56 3.78 1iylA1 TYR 119 HB2 0.24 0.02 -0.01 -0.04 3.06 3.27 1iylA1 TYR 119 HB3 -0.36 -0.06 -0.02 -0.04 2.98 2.50 1iylA1 TYR 119 HD2 -0.25 0.01 -0.06 -0.04 7.15 6.82 1iylA1 TYR 119 HE2 -0.10 0.07 -0.17 -0.04 6.85 6.60 1iylA1 SER 120 H -0.07 0.14 0.22 -0.55 8.46 8.20 1iylA1 SER 120 HA 0.12 0.28 0.88 -0.75 4.49 5.02 1iylA1 SER 120 HB2 0.05 0.03 0.13 -0.04 3.95 4.12 1iylA1 SER 120 HB3 0.02 0.27 -0.07 -0.04 3.93 4.11 1iylA1 HIS 121 H 0.27 0.28 0.14 -0.55 8.41 8.56 1iylA1 HIS 121 HA 0.23 0.09 0.41 -0.75 4.63 4.60 1iylA1 HIS 121 HB2 0.01 0.02 0.15 -0.04 3.26 3.40 1iylA1 HIS 121 HB3 0.04 0.05 0.01 -0.04 3.20 3.25 1iylA1 HIS 121 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 1iylA1 HIS 121 HE1 -0.12 0.04 -0.08 -0.04 7.75 7.55 1iylA1 GLU 122 H 0.13 0.11 -0.29 -0.55 8.60 8.01 1iylA1 GLU 122 HA 0.08 0.13 0.49 -0.75 4.29 4.25 1iylA1 GLU 122 HB2 0.06 0.03 0.03 -0.04 2.09 2.17 1iylA1 GLU 122 HB3 0.03 -0.00 0.06 -0.04 1.99 2.03 1iylA1 GLU 122 HG2 0.02 0.07 0.03 -0.04 2.34 2.43 1iylA1 GLU 122 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 1iylA1 PHE 123 H 0.18 0.34 -0.28 -0.55 8.34 8.03 1iylA1 PHE 123 HA 0.06 0.11 0.60 -0.75 4.62 4.64 1iylA1 PHE 123 HB2 -0.05 0.05 0.14 -0.04 3.15 3.25 1iylA1 PHE 123 HB3 -0.21 -0.02 0.18 -0.04 3.06 2.96 1iylA1 PHE 123 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.04 1iylA1 PHE 123 HE2 0.14 0.04 -0.06 -0.04 7.38 7.46 1iylA1 PHE 123 HZ -0.07 0.02 -0.06 -0.04 7.32 7.17 1iylA1 PHE 124 H 0.14 0.37 -0.05 -0.55 8.34 8.24 1iylA1 PHE 124 HA 0.01 0.07 0.48 -0.75 4.62 4.43 1iylA1 PHE 124 HB2 -0.09 0.09 0.13 -0.04 3.15 3.24 1iylA1 PHE 124 HB3 -0.19 0.01 -0.06 -0.04 3.06 2.78 1iylA1 PHE 124 HD2 -0.20 -0.01 -0.08 -0.04 7.28 6.95 1iylA1 PHE 124 HE2 -0.34 0.02 -0.13 -0.04 7.38 6.89 1iylA1 PHE 124 HZ -0.60 0.06 -0.14 -0.04 7.32 6.60 1iylA1 GLN 125 H 0.09 0.33 -0.14 -0.55 8.47 8.21 1iylA1 GLN 125 HA -0.17 0.06 0.30 -0.75 4.36 3.80 1iylA1 GLN 125 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 1iylA1 GLN 125 HB3 -0.16 0.01 0.05 -0.04 2.02 1.87 1iylA1 GLN 125 HG2 -0.00 0.02 0.14 -0.04 2.40 2.52 1iylA1 GLN 125 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1iylA1 GLN 125 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.90 1iylA1 GLN 125 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.62 1iylA1 TRP 126 H 0.13 0.11 -0.66 -0.55 7.97 7.00 1iylA1 TRP 126 HA -0.24 0.07 0.40 -0.75 4.62 4.10 1iylA1 TRP 126 HB2 -0.20 -0.04 0.13 -0.04 3.23 3.07 1iylA1 TRP 126 HB3 -0.35 0.09 0.17 -0.04 3.23 3.10 1iylA1 TRP 126 HD1 -0.61 -0.09 -0.02 -0.04 7.22 6.47 1iylA1 TRP 126 HE1 -0.13 0.15 -0.05 -0.04 10.20 10.12 1iylA1 TRP 126 HE3 -0.85 0.05 0.00 -0.04 7.59 6.74 1iylA1 TRP 126 HZ2 0.34 0.25 -0.00 -0.04 7.44 7.99 1iylA1 TRP 126 HZ3 -0.78 -0.01 -0.07 -0.04 7.13 6.23 1iylA1 TRP 126 HH2 -0.67 -0.04 -0.09 -0.04 7.19 6.34 1iylA1 ALA 127 H -0.09 0.56 0.05 -0.55 8.40 8.37 1iylA1 ALA 127 HA -0.42 0.03 0.40 -0.75 4.34 3.61 1iylA1 ALA 127 HB3 -0.13 -0.03 0.08 -0.04 1.41 1.29 1iylA1 LEU 128 H -0.05 0.63 -0.08 -0.55 8.37 8.31 1iylA1 LEU 128 HA 0.10 0.22 0.86 -0.75 4.35 4.77 1iylA1 LEU 128 HB2 -0.15 0.07 0.01 -0.04 1.64 1.52 1iylA1 LEU 128 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.61 1iylA1 LEU 128 HG 0.07 -0.06 -0.10 -0.04 1.64 1.51 1iylA1 LEU 128 HD13 -0.52 -0.02 -0.06 -0.04 0.93 0.29 1iylA1 LEU 128 HD23 0.26 0.02 -0.14 -0.04 0.89 0.99 1iylA1 LYS 129 H -0.32 0.31 -0.44 -0.55 8.42 7.41 1iylA1 LYS 129 HA -1.23 0.18 1.04 -0.75 4.32 3.56 1iylA1 LYS 129 HB2 -0.54 0.29 0.16 -0.04 1.87 1.74 1iylA1 LYS 129 HB3 -0.88 -0.09 0.20 -0.04 1.79 0.98 1iylA1 LYS 129 HG2 -3.48 -0.04 -0.04 -0.04 1.46 -2.14 1iylA1 LYS 129 HG3 -1.18 -0.02 -0.38 -0.04 1.46 -0.16 1iylA1 LYS 129 HD2 -0.58 -0.08 -0.12 -0.04 1.69 0.86 1iylA1 LYS 129 HD3 -0.44 -0.02 -0.02 -0.04 1.68 1.16 1iylA1 LYS 129 HE2 -0.30 0.05 0.02 -0.04 2.99 2.72 1iylA1 LYS 129 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1iylA1 PRO 130 HA -1.41 0.06 0.38 -0.51 4.44 2.96 1iylA1 PRO 130 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1iylA1 PRO 130 HB3 -0.43 0.04 0.04 -0.04 2.02 1.63 1iylA1 PRO 130 HG2 0.17 -0.03 -0.22 -0.04 2.03 1.91 1iylA1 PRO 130 HG3 0.30 0.05 -0.06 -0.04 2.03 2.28 1iylA1 PRO 130 HD2 0.03 0.17 -0.37 -0.04 3.68 3.47 1iylA1 PRO 130 HD3 -0.08 0.27 -0.25 -0.04 3.65 3.55 1iylA1 PRO 131 HA 0.06 0.02 0.52 -0.51 4.44 4.54 1iylA1 PRO 131 HB2 0.03 -0.04 -0.02 -0.04 2.28 2.21 1iylA1 PRO 131 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1iylA1 PRO 131 HG2 0.06 -0.03 0.07 -0.04 2.03 2.08 1iylA1 PRO 131 HG3 0.03 0.03 -0.24 -0.04 2.03 1.81 1iylA1 PRO 131 HD2 -0.35 0.07 0.22 -0.04 3.68 3.57 1iylA1 PRO 131 HD3 -0.58 0.18 0.18 -0.04 3.65 3.38 1iylA1 GLY 132 H 0.07 0.11 0.23 -0.55 8.43 8.29 1iylA1 GLY 132 HA2 -0.08 -0.03 0.32 -0.51 4.01 3.70 1iylA1 GLY 132 HA3 0.02 0.13 0.72 -0.51 4.01 4.37 1iylA1 TRP 133 H 0.35 0.19 0.03 -0.55 7.97 7.99 1iylA1 TRP 133 HA -0.05 0.10 0.54 -0.75 4.62 4.45 1iylA1 TRP 133 HB2 -0.03 0.06 0.13 -0.04 3.23 3.36 1iylA1 TRP 133 HB3 -0.04 0.13 0.01 -0.04 3.23 3.29 1iylA1 TRP 133 HD1 -0.13 0.21 0.02 -0.04 7.22 7.27 1iylA1 TRP 133 HE1 -0.09 -0.04 -0.00 -0.04 10.20 10.03 1iylA1 TRP 133 HE3 -0.22 0.14 -0.25 -0.04 7.59 7.22 1iylA1 TRP 133 HZ2 -0.05 -0.02 -0.04 -0.04 7.44 7.29 1iylA1 TRP 133 HZ3 -0.04 -0.07 -0.11 -0.04 7.13 6.87 1iylA1 TRP 133 HH2 -0.02 -0.11 -0.08 -0.04 7.19 6.95 1iylA1 ARG 134 H -0.04 0.29 0.22 -0.55 8.46 8.37 1iylA1 ARG 134 HA -0.67 0.15 0.89 -0.75 4.34 3.96 1iylA1 ARG 134 HB2 -1.16 0.03 0.06 -0.04 1.90 0.79 1iylA1 ARG 134 HB3 -0.70 -0.13 0.01 -0.04 1.80 0.94 1iylA1 ARG 134 HG2 -0.61 0.11 -0.19 -0.04 1.67 0.94 1iylA1 ARG 134 HG3 -1.01 0.11 -0.14 -0.04 1.67 0.59 1iylA1 ARG 134 HD2 -0.59 0.05 -0.04 -0.04 3.22 2.60 1iylA1 ARG 134 HD3 -1.12 0.01 -0.05 -0.04 3.22 2.02 1iylA1 LYS 135 H -0.44 0.17 0.16 -0.55 8.42 7.75 1iylA1 LYS 135 HA -0.09 0.13 0.54 -0.75 4.32 4.15 1iylA1 LYS 135 HB2 -0.16 -0.03 0.18 -0.04 1.87 1.82 1iylA1 LYS 135 HB3 0.01 0.11 0.04 -0.04 1.79 1.91 1iylA1 LYS 135 HG2 0.27 -0.03 0.09 -0.04 1.46 1.75 1iylA1 LYS 135 HG3 -0.26 0.02 0.06 -0.04 1.46 1.23 1iylA1 LYS 135 HD2 -0.07 0.03 0.04 -0.04 1.69 1.64 1iylA1 LYS 135 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 1iylA1 LYS 135 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 1iylA1 LYS 135 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1iylA1 ASP 136 H -0.20 0.09 -0.03 -0.55 8.40 7.71 1iylA1 ASP 136 HA 0.01 0.08 0.32 -0.75 4.63 4.29 1iylA1 ASP 136 HB2 0.01 0.06 0.06 -0.04 2.71 2.80 1iylA1 ASP 136 HB3 -0.07 -0.01 0.10 -0.04 2.70 2.68 1iylA1 TRP 137 H 0.02 0.21 -0.96 -0.55 7.97 6.70 1iylA1 TRP 137 HA -0.08 0.13 0.72 -0.75 4.62 4.64 1iylA1 TRP 137 HB2 -0.07 0.18 0.14 -0.04 3.23 3.44 1iylA1 TRP 137 HB3 -0.00 -0.07 0.26 -0.04 3.23 3.37 1iylA1 TRP 137 HD1 -0.10 0.08 -0.47 -0.04 7.22 6.69 1iylA1 TRP 137 HE1 -0.11 0.11 -0.36 -0.04 10.20 9.80 1iylA1 TRP 137 HE3 0.03 0.19 -0.14 -0.04 7.59 7.64 1iylA1 TRP 137 HZ2 -0.08 0.07 -0.00 -0.04 7.44 7.38 1iylA1 TRP 137 HZ3 0.03 -0.02 -0.15 -0.04 7.13 6.95 1iylA1 TRP 137 HH2 -0.02 0.04 -0.08 -0.04 7.19 7.08 1iylA1 HIS 138 H 0.17 0.75 -0.03 -0.55 8.41 8.75 1iylA1 HIS 138 HA 0.00 0.12 0.91 -0.75 4.63 4.90 1iylA1 HIS 138 HB2 0.19 0.21 0.39 -0.04 3.26 4.01 1iylA1 HIS 138 HB3 0.32 -0.13 0.15 -0.04 3.20 3.49 1iylA1 HIS 138 HD2 0.21 0.00 -0.10 -0.04 6.97 7.04 1iylA1 HIS 138 HE1 -0.05 0.00 -0.05 -0.04 7.75 7.62 1iylA1 VAL 139 H -0.13 0.55 0.14 -0.55 8.24 8.25 1iylA1 VAL 139 HA 0.09 0.07 0.79 -0.75 4.13 4.33 1iylA1 VAL 139 HB -0.10 0.00 0.04 -0.04 2.12 2.02 1iylA1 VAL 139 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.72 1iylA1 VAL 139 HG23 -0.10 0.05 -0.14 -0.04 0.95 0.71 1iylA1 GLY 140 H 0.22 0.30 0.20 -0.55 8.43 8.60 1iylA1 GLY 140 HA2 0.22 0.21 0.93 -0.51 4.01 4.86 1iylA1 GLY 140 HA3 0.25 0.02 0.39 -0.51 4.01 4.16 1iylA1 VAL 141 H 0.10 0.53 0.28 -0.55 8.24 8.60 1iylA1 VAL 141 HA 0.01 0.20 0.99 -0.75 4.13 4.58 1iylA1 VAL 141 HB -0.17 -0.07 0.05 -0.04 2.12 1.88 1iylA1 VAL 141 HG13 -0.40 0.01 -0.20 -0.04 0.97 0.34 1iylA1 VAL 141 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.55 1iylA1 ARG 142 H 0.02 0.55 0.24 -0.55 8.46 8.71 1iylA1 ARG 142 HA 0.01 0.23 1.07 -0.75 4.34 4.90 1iylA1 ARG 142 HB2 0.05 -0.01 -0.07 -0.04 1.90 1.82 1iylA1 ARG 142 HB3 0.04 0.09 -0.22 -0.04 1.80 1.67 1iylA1 ARG 142 HG2 0.04 -0.01 -0.22 -0.04 1.67 1.44 1iylA1 ARG 142 HG3 0.06 -0.11 -0.26 -0.04 1.67 1.32 1iylA1 ARG 142 HD2 0.06 -0.03 -0.11 -0.04 3.22 3.10 1iylA1 ARG 142 HD3 0.04 0.14 -0.05 -0.04 3.22 3.30 1iylA1 VAL 143 H 0.05 0.53 0.08 -0.55 8.24 8.35 1iylA1 VAL 143 HA 0.27 0.17 0.71 -0.75 4.13 4.52 1iylA1 VAL 143 HB 0.06 -0.26 0.09 -0.04 2.12 1.96 1iylA1 VAL 143 HG13 0.13 0.00 0.03 -0.04 0.97 1.09 1iylA1 VAL 143 HG23 0.07 0.09 0.02 -0.04 0.95 1.09 1iylA1 LYS 144 H 0.03 0.64 0.31 -0.55 8.42 8.84 1iylA1 LYS 144 HA 0.02 0.06 0.22 -0.75 4.32 3.86 1iylA1 LYS 144 HB2 -0.04 0.07 0.13 -0.04 1.87 2.00 1iylA1 LYS 144 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.70 1iylA1 LYS 144 HG2 0.00 0.00 -0.05 -0.04 1.46 1.38 1iylA1 LYS 144 HG3 -0.00 -0.04 -0.16 -0.04 1.46 1.22 1iylA1 LYS 144 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1iylA1 LYS 144 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 1iylA1 LYS 144 HE2 -0.06 -0.06 -0.53 -0.04 2.99 2.29 1iylA1 LYS 144 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.84 1iylA1 SER 145 H -0.01 0.07 -0.11 -0.55 8.46 7.86 1iylA1 SER 145 HA -0.01 0.08 0.32 -0.75 4.49 4.13 1iylA1 SER 145 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 1iylA1 SER 145 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 1iylA1 THR 146 H 0.01 -0.00 -0.03 -0.55 8.28 7.72 1iylA1 THR 146 HA 0.01 0.20 0.66 -0.75 4.39 4.51 1iylA1 THR 146 HB 0.01 0.04 0.11 -0.04 4.32 4.44 1iylA1 THR 146 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1iylA1 GLY 147 H 0.03 0.59 -0.12 -0.55 8.43 8.38 1iylA1 GLY 147 HA2 0.03 0.07 0.24 -0.51 4.01 3.84 1iylA1 GLY 147 HA3 0.02 0.14 0.61 -0.51 4.01 4.28 1iylA1 LYS 148 H 0.03 -0.01 -0.41 -0.55 8.42 7.47 1iylA1 LYS 148 HA 0.03 0.05 0.35 -0.75 4.32 3.99 1iylA1 LYS 148 HB2 0.02 0.05 0.03 -0.04 1.87 1.93 1iylA1 LYS 148 HB3 0.02 -0.12 0.07 -0.04 1.79 1.72 1iylA1 LYS 148 HG2 -0.01 -0.03 -0.13 -0.04 1.46 1.25 1iylA1 LYS 148 HG3 0.03 0.10 -0.48 -0.04 1.46 1.07 1iylA1 LYS 148 HD2 0.05 0.00 -0.01 -0.04 1.69 1.70 1iylA1 LYS 148 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1iylA1 LYS 148 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1iylA1 LYS 148 HE3 0.14 0.07 -0.08 -0.04 2.99 3.09 1iylA1 LEU 149 H 0.03 0.13 0.16 -0.55 8.37 8.15 1iylA1 LEU 149 HA 0.03 0.12 0.65 -0.75 4.35 4.40 1iylA1 LEU 149 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 1iylA1 LEU 149 HB3 0.02 -0.02 0.15 -0.04 1.64 1.74 1iylA1 LEU 149 HG 0.04 0.01 -0.26 -0.04 1.64 1.38 1iylA1 LEU 149 HD13 0.08 0.02 -0.05 -0.04 0.93 0.94 1iylA1 LEU 149 HD23 -0.07 -0.00 -0.19 -0.04 0.89 0.59 1iylA1 VAL 150 H -0.02 0.71 0.46 -0.55 8.24 8.84 1iylA1 VAL 150 HA 0.09 0.24 1.09 -0.75 4.13 4.80 1iylA1 VAL 150 HB -0.06 -0.09 0.13 -0.04 2.12 2.06 1iylA1 VAL 150 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 1iylA1 VAL 150 HG23 -0.32 0.03 -0.15 -0.04 0.95 0.47 1iylA1 ALA 151 H 0.03 0.27 0.28 -0.55 8.40 8.43 1iylA1 ALA 151 HA 0.08 0.40 0.77 -0.75 4.34 4.83 1iylA1 ALA 151 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.35 1iylA1 PHE 152 H 0.17 0.62 0.43 -0.55 8.34 9.00 1iylA1 PHE 152 HA 0.06 0.30 0.92 -0.75 4.62 5.14 1iylA1 PHE 152 HB2 -0.02 -0.04 -0.19 -0.04 3.15 2.86 1iylA1 PHE 152 HB3 0.01 0.02 -0.00 -0.04 3.06 3.04 1iylA1 PHE 152 HD2 -0.02 0.09 -0.10 -0.04 7.28 7.21 1iylA1 PHE 152 HE2 -0.22 -0.05 -0.13 -0.04 7.38 6.94 1iylA1 PHE 152 HZ -0.44 -0.03 -0.06 -0.04 7.32 6.75 1iylA1 ILE 153 H -1.06 0.58 0.29 -0.55 8.25 7.52 1iylA1 ILE 153 HA -0.17 0.09 0.35 -0.75 4.18 3.70 1iylA1 ILE 153 HB -0.09 -0.02 -0.17 -0.04 1.89 1.57 1iylA1 ILE 153 HG12 -0.14 0.11 -0.04 -0.04 1.49 1.38 1iylA1 ILE 153 HG13 -0.08 -0.08 0.03 -0.04 1.21 1.04 1iylA1 ILE 153 HG23 -0.17 0.03 -0.08 -0.04 0.93 0.66 1iylA1 ILE 153 HD13 -0.16 -0.02 -0.16 -0.04 0.88 0.50 1iylA1 ALA 154 H -0.09 0.78 0.34 -0.55 8.40 8.89 1iylA1 ALA 154 HA -0.11 0.41 1.32 -0.75 4.34 5.21 1iylA1 ALA 154 HB3 0.15 -0.02 0.01 -0.04 1.41 1.51 1iylA1 ALA 155 H 0.22 0.41 0.27 -0.55 8.40 8.75 1iylA1 ALA 155 HA -0.01 0.15 0.83 -0.75 4.34 4.56 1iylA1 ALA 155 HB3 -0.41 -0.01 0.00 -0.04 1.41 0.95 1iylA1 THR 156 H 0.13 0.23 0.20 -0.55 8.28 8.29 1iylA1 THR 156 HA 0.42 0.24 1.02 -0.75 4.39 5.33 1iylA1 THR 156 HB 0.23 -0.06 0.12 -0.04 4.32 4.57 1iylA1 THR 156 HG23 0.37 0.05 -0.17 -0.04 1.22 1.42 1iylA1 PRO 157 HA 0.31 0.12 0.52 -0.51 4.44 4.88 1iylA1 PRO 157 HB2 0.19 -0.01 -0.03 -0.04 2.28 2.39 1iylA1 PRO 157 HB3 0.32 0.04 0.08 -0.04 2.02 2.41 1iylA1 PRO 157 HG2 0.23 -0.00 -0.10 -0.04 2.03 2.12 1iylA1 PRO 157 HG3 0.17 0.25 -0.42 -0.04 2.03 1.99 1iylA1 PRO 157 HD2 0.34 0.09 0.12 -0.04 3.68 4.18 1iylA1 PRO 157 HD3 0.42 0.11 0.18 -0.04 3.65 4.31 1iylA1 VAL 158 H 0.16 0.92 0.46 -0.55 8.24 9.23 1iylA1 VAL 158 HA 0.10 0.07 0.61 -0.75 4.13 4.17 1iylA1 VAL 158 HB 0.09 0.10 -0.25 -0.04 2.12 2.03 1iylA1 VAL 158 HG13 0.14 -0.04 -0.38 -0.04 0.97 0.64 1iylA1 VAL 158 HG23 -0.03 -0.02 -0.16 -0.04 0.95 0.71 1iylA1 THR 159 H -0.02 0.18 0.09 -0.55 8.28 7.98 1iylA1 THR 159 HA -0.02 0.21 1.11 -0.75 4.39 4.94 1iylA1 THR 159 HB -0.02 0.16 0.24 -0.04 4.32 4.65 1iylA1 THR 159 HG23 -0.06 -0.03 -0.21 -0.04 1.22 0.88 1iylA1 PHE 160 H -0.17 0.42 0.17 -0.55 8.34 8.20 1iylA1 PHE 160 HA -0.10 0.16 1.16 -0.75 4.62 5.09 1iylA1 PHE 160 HB2 -0.07 0.16 0.11 -0.04 3.15 3.31 1iylA1 PHE 160 HB3 -0.07 -0.08 -0.12 -0.04 3.06 2.74 1iylA1 PHE 160 HD2 -0.06 -0.01 -0.19 -0.04 7.28 6.98 1iylA1 PHE 160 HE2 -0.12 -0.02 -0.15 -0.04 7.38 7.05 1iylA1 PHE 160 HZ -0.16 0.03 -0.12 -0.04 7.32 7.03 1iylA1 LYS 161 H 0.10 0.46 0.20 -0.55 8.42 8.62 1iylA1 LYS 161 HA -0.16 0.32 0.99 -0.75 4.32 4.71 1iylA1 LYS 161 HB2 -0.10 -0.05 -0.26 -0.04 1.87 1.42 1iylA1 LYS 161 HB3 -0.07 -0.05 -0.18 -0.04 1.79 1.45 1iylA1 LYS 161 HG2 -0.05 0.09 -0.37 -0.04 1.46 1.09 1iylA1 LYS 161 HG3 -0.08 -0.05 -0.66 -0.04 1.46 0.63 1iylA1 LYS 161 HD2 -0.05 0.00 -0.23 -0.04 1.69 1.37 1iylA1 LYS 161 HD3 -0.07 -0.03 -0.23 -0.04 1.68 1.30 1iylA1 LYS 161 HE2 -0.09 -0.06 -0.30 -0.04 2.99 2.50 1iylA1 LYS 161 HE3 -0.05 0.01 -0.50 -0.04 2.99 2.41 1iylA1 LEU 162 H -0.04 0.46 0.26 -0.55 8.37 8.50 1iylA1 LEU 162 HA 0.05 0.37 1.00 -0.75 4.35 5.02 1iylA1 LEU 162 HB2 0.02 -0.03 0.15 -0.04 1.64 1.74 1iylA1 LEU 162 HB3 0.06 -0.12 0.10 -0.04 1.64 1.63 1iylA1 LEU 162 HG 0.08 -0.01 -0.08 -0.04 1.64 1.59 1iylA1 LEU 162 HD13 0.15 0.01 -0.03 -0.04 0.93 1.01 1iylA1 LEU 162 HD23 0.10 0.02 0.02 -0.04 0.89 0.99 1iylA1 ASN 163 H 0.02 0.46 0.15 -0.55 8.53 8.60 1iylA1 ASN 163 HA -0.03 0.06 0.48 -0.75 4.76 4.52 1iylA1 ASN 163 HB2 -0.01 0.15 0.21 -0.04 2.88 3.19 1iylA1 ASN 163 HB3 -0.04 0.04 0.06 -0.04 2.79 2.81 1iylA1 ASN 163 HD21 -0.06 -0.16 -0.24 -0.04 7.03 6.53 1iylA1 ASN 163 HD22 -0.02 0.89 -0.00 -0.04 7.74 8.57 1iylA1 LYS 164 H 0.02 0.09 -0.00 -0.55 8.42 7.97 1iylA1 LYS 164 HA -0.01 0.15 0.49 -0.75 4.32 4.20 1iylA1 LYS 164 HB2 0.02 -0.10 0.15 -0.04 1.87 1.90 1iylA1 LYS 164 HB3 -0.01 0.03 0.02 -0.04 1.79 1.80 1iylA1 LYS 164 HG2 0.02 -0.02 0.10 -0.04 1.46 1.51 1iylA1 LYS 164 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1iylA1 LYS 164 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1iylA1 LYS 164 HD3 -0.01 0.06 -0.05 -0.04 1.68 1.64 1iylA1 LYS 164 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1iylA1 LYS 164 HE3 0.01 0.05 -0.10 -0.04 2.99 2.91 1iylA1 SER 165 H 0.03 0.04 -0.06 -0.55 8.46 7.92 1iylA1 SER 165 HA 0.00 0.15 0.55 -0.75 4.49 4.44 1iylA1 SER 165 HB2 0.04 0.05 0.06 -0.04 3.95 4.05 1iylA1 SER 165 HB3 0.03 -0.03 0.05 -0.04 3.93 3.95 1iylA1 ASN 166 H -0.00 0.06 -0.80 -0.55 8.53 7.24 1iylA1 ASN 166 HA -0.02 0.10 0.32 -0.75 4.76 4.41 1iylA1 ASN 166 HB2 -0.01 0.05 -0.07 -0.04 2.88 2.81 1iylA1 ASN 166 HB3 -0.01 0.12 -0.08 -0.04 2.79 2.78 1iylA1 ASN 166 HD21 -0.01 -0.07 0.00 -0.04 7.03 6.91 1iylA1 ASN 166 HD22 -0.01 0.05 0.13 -0.04 7.74 7.87 1iylA1 LYS 167 H -0.03 0.28 0.10 -0.55 8.42 8.21 1iylA1 LYS 167 HA -0.04 0.10 0.62 -0.75 4.32 4.25 1iylA1 LYS 167 HB2 0.00 0.21 -0.39 -0.04 1.87 1.65 1iylA1 LYS 167 HB3 -0.03 -0.11 -0.08 -0.04 1.79 1.53 1iylA1 LYS 167 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.35 1iylA1 LYS 167 HG3 -0.09 0.00 -0.28 -0.04 1.46 1.06 1iylA1 LYS 167 HD2 -0.03 0.04 0.06 -0.04 1.69 1.72 1iylA1 LYS 167 HD3 -0.04 -0.21 0.22 -0.04 1.68 1.60 1iylA1 LYS 167 HE2 -0.01 -0.06 0.09 -0.04 2.99 2.97 1iylA1 LYS 167 HE3 -0.00 0.24 0.16 -0.04 2.99 3.34 1iylA1 VAL 168 H -0.07 0.20 0.12 -0.55 8.24 7.94 1iylA1 VAL 168 HA -0.18 0.17 0.81 -0.75 4.13 4.18 1iylA1 VAL 168 HB -0.06 -0.00 0.13 -0.04 2.12 2.14 1iylA1 VAL 168 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.59 1iylA1 VAL 168 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.72 1iylA1 ILE 169 H -0.47 0.77 0.28 -0.55 8.25 8.28 1iylA1 ILE 169 HA -0.21 0.18 1.01 -0.75 4.18 4.41 1iylA1 ILE 169 HB -1.27 -0.03 0.11 -0.04 1.89 0.66 1iylA1 ILE 169 HG12 -0.26 0.07 -0.27 -0.04 1.49 0.99 1iylA1 ILE 169 HG13 -0.40 -0.06 -0.53 -0.04 1.21 0.18 1iylA1 ILE 169 HG23 -0.21 0.01 -0.15 -0.04 0.93 0.54 1iylA1 ILE 169 HD13 -0.63 -0.00 -0.12 -0.04 0.88 0.08 1iylA1 ASP 170 H -0.08 0.18 0.10 -0.55 8.40 8.06 1iylA1 ASP 170 HA -0.04 0.01 0.61 -0.75 4.63 4.47 1iylA1 ASP 170 HB2 0.03 0.02 0.21 -0.04 2.71 2.93 1iylA1 ASP 170 HB3 0.05 0.06 0.05 -0.04 2.70 2.82 1iylA1 SER 171 H 0.07 0.53 0.50 -0.55 8.46 9.01 1iylA1 SER 171 HA 0.09 0.13 0.81 -0.75 4.49 4.77 1iylA1 SER 171 HB2 0.18 0.17 0.02 -0.04 3.95 4.28 1iylA1 SER 171 HB3 0.16 -0.03 -0.25 -0.04 3.93 3.77 1iylA1 VAL 172 H 0.07 0.27 0.22 -0.55 8.24 8.25 1iylA1 VAL 172 HA 0.11 0.22 0.99 -0.75 4.13 4.69 1iylA1 VAL 172 HB -0.11 -0.11 -0.07 -0.04 2.12 1.79 1iylA1 VAL 172 HG13 -0.33 0.00 -0.31 -0.04 0.97 0.29 1iylA1 VAL 172 HG23 -0.23 0.01 -0.14 -0.04 0.95 0.54 1iylA1 GLU 173 H 0.07 0.46 0.24 -0.55 8.60 8.82 1iylA1 GLU 173 HA 0.04 0.16 0.95 -0.75 4.29 4.68 1iylA1 GLU 173 HB2 0.04 -0.00 -0.07 -0.04 2.09 2.02 1iylA1 GLU 173 HB3 0.08 0.02 0.19 -0.04 1.99 2.23 1iylA1 GLU 173 HG2 0.02 0.01 -0.25 -0.04 2.34 2.08 1iylA1 GLU 173 HG3 0.01 0.00 -0.10 -0.04 2.34 2.21 1iylA1 ILE 174 H 0.13 0.44 0.26 -0.55 8.25 8.53 1iylA1 ILE 174 HA -0.02 0.20 0.70 -0.75 4.18 4.30 1iylA1 ILE 174 HB -0.00 -0.06 0.17 -0.04 1.89 1.95 1iylA1 ILE 174 HG12 0.27 0.05 0.07 -0.04 1.49 1.83 1iylA1 ILE 174 HG13 -0.04 -0.03 -0.07 -0.04 1.21 1.04 1iylA1 ILE 174 HG23 -0.18 -0.01 -0.04 -0.04 0.93 0.66 1iylA1 ILE 174 HD13 -0.15 -0.01 -0.13 -0.04 0.88 0.55 1iylA1 ASN 175 H 0.06 0.81 0.48 -0.55 8.53 9.34 1iylA1 ASN 175 HA 0.01 0.14 1.01 -0.75 4.76 5.16 1iylA1 ASN 175 HB2 0.05 0.12 -0.15 -0.04 2.88 2.86 1iylA1 ASN 175 HB3 0.08 0.01 -0.09 -0.04 2.79 2.74 1iylA1 ASN 175 HD21 -0.18 -0.18 -0.05 -0.04 7.03 6.58 1iylA1 ASN 175 HD22 -0.09 0.07 -0.07 -0.04 7.74 7.60 1iylA1 PHE 176 H -0.10 0.17 0.14 -0.55 8.34 8.01 1iylA1 PHE 176 HA 0.16 0.08 0.27 -0.75 4.62 4.38 1iylA1 PHE 176 HB2 0.21 0.14 -0.19 -0.04 3.15 3.27 1iylA1 PHE 176 HB3 0.37 -0.00 0.13 -0.04 3.06 3.51 1iylA1 PHE 176 HD2 -0.00 0.03 -0.15 -0.04 7.28 7.11 1iylA1 PHE 176 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.23 1iylA1 PHE 176 HZ 0.21 -0.02 -0.08 -0.04 7.32 7.39 1iylA1 LEU 177 H 0.14 0.03 -0.21 -0.55 8.37 7.78 1iylA1 LEU 177 HA 0.07 0.21 0.62 -0.75 4.35 4.50 1iylA1 LEU 177 HB2 -0.03 0.01 0.04 -0.04 1.64 1.61 1iylA1 LEU 177 HB3 0.02 -0.04 0.15 -0.04 1.64 1.73 1iylA1 LEU 177 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 1iylA1 LEU 177 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.84 1iylA1 LEU 177 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1iylA1 CYS 178 H 0.16 0.68 0.44 -0.55 8.50 9.23 1iylA1 CYS 178 HA 0.13 0.13 0.88 -0.75 4.58 4.97 1iylA1 CYS 178 HB2 0.42 0.03 -0.31 -0.04 2.97 3.07 1iylA1 CYS 178 HB3 0.26 -0.08 -0.01 -0.04 2.97 3.10 1iylA1 ILE 179 H 0.05 0.31 0.15 -0.55 8.25 8.21 1iylA1 ILE 179 HA 0.04 0.23 1.07 -0.75 4.18 4.77 1iylA1 ILE 179 HB 0.01 -0.02 0.01 -0.04 1.89 1.85 1iylA1 ILE 179 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.41 1iylA1 ILE 179 HG13 0.02 -0.05 -0.43 -0.04 1.21 0.70 1iylA1 ILE 179 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 1iylA1 ILE 179 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1iylA1 HIS 180 H 0.09 0.55 0.26 -0.55 8.41 8.77 1iylA1 HIS 180 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1iylA1 HIS 180 HB2 -0.03 0.10 0.20 -0.04 3.26 3.50 1iylA1 HIS 180 HB3 -0.03 -0.06 -0.01 -0.04 3.20 3.06 1iylA1 HIS 180 HD2 0.01 0.08 0.02 -0.04 6.97 7.03 1iylA1 HIS 180 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 1iylA1 LYS 181 H -0.34 0.19 0.20 -0.55 8.42 7.91 1iylA1 LYS 181 HA -0.01 0.11 0.41 -0.75 4.32 4.08 1iylA1 LYS 181 HB2 -0.11 0.15 0.22 -0.04 1.87 2.08 1iylA1 LYS 181 HB3 -0.10 -0.07 0.10 -0.04 1.79 1.67 1iylA1 LYS 181 HG2 0.02 -0.06 -0.11 -0.04 1.46 1.27 1iylA1 LYS 181 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 1iylA1 LYS 181 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1iylA1 LYS 181 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1iylA1 LYS 181 HE2 -0.03 -0.03 0.05 -0.04 2.99 2.94 1iylA1 LYS 181 HE3 -0.06 0.14 0.19 -0.04 2.99 3.22 1iylA1 LYS 182 H 0.60 0.03 -0.59 -0.55 8.42 7.91 1iylA1 LYS 182 HA 0.08 0.20 0.91 -0.75 4.32 4.76 1iylA1 LYS 182 HB2 0.20 -0.04 0.06 -0.04 1.87 2.05 1iylA1 LYS 182 HB3 0.05 -0.00 0.23 -0.04 1.79 2.03 1iylA1 LYS 182 HG2 0.06 0.05 0.02 -0.04 1.46 1.55 1iylA1 LYS 182 HG3 0.10 0.00 -0.10 -0.04 1.46 1.42 1iylA1 LYS 182 HD2 0.07 -0.02 0.00 -0.04 1.69 1.70 1iylA1 LYS 182 HD3 0.04 -0.01 0.03 -0.04 1.68 1.69 1iylA1 LYS 182 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1iylA1 LYS 182 HE3 0.03 0.01 0.00 -0.04 2.99 3.00 1iylA1 LEU 183 H 0.07 0.30 -0.20 -0.55 8.37 8.00 1iylA1 LEU 183 HA 0.03 0.13 0.59 -0.75 4.35 4.35 1iylA1 LEU 183 HB2 0.05 -0.01 -0.18 -0.04 1.64 1.47 1iylA1 LEU 183 HB3 -0.02 -0.10 0.05 -0.04 1.64 1.53 1iylA1 LEU 183 HG -0.03 -0.05 0.06 -0.04 1.64 1.58 1iylA1 LEU 183 HD13 0.03 0.02 0.05 -0.04 0.93 1.00 1iylA1 LEU 183 HD23 -0.30 -0.03 -0.04 -0.04 0.89 0.48 1iylA1 ARG 184 H 0.03 0.15 0.04 -0.55 8.46 8.13 1iylA1 ARG 184 HA 0.01 0.00 0.70 -0.75 4.34 4.30 1iylA1 ARG 184 HB2 0.01 0.08 0.07 -0.04 1.90 2.02 1iylA1 ARG 184 HB3 0.00 -0.09 0.12 -0.04 1.80 1.80 1iylA1 ARG 184 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1iylA1 ARG 184 HG3 0.02 0.11 -0.03 -0.04 1.67 1.73 1iylA1 ARG 184 HD2 0.00 -0.00 0.04 -0.04 3.22 3.22 1iylA1 ARG 184 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.13 1iylA1 ASN 185 H 0.00 0.04 0.19 -0.55 8.53 8.22 1iylA1 ASN 185 HA 0.01 -0.02 0.36 -0.75 4.76 4.35 1iylA1 ASN 185 HB2 0.01 0.34 0.32 -0.04 2.88 3.51 1iylA1 ASN 185 HB3 0.01 -0.01 0.21 -0.04 2.79 2.95 1iylA1 ASN 185 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 1iylA1 ASN 185 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1iylA1 LYS 186 H 0.01 -0.10 0.02 -0.55 8.42 7.80 1iylA1 LYS 186 HA 0.02 0.30 0.83 -0.75 4.32 4.72 1iylA1 LYS 186 HB2 0.02 0.04 -0.04 -0.04 1.87 1.85 1iylA1 LYS 186 HB3 0.05 -0.00 0.08 -0.04 1.79 1.87 1iylA1 LYS 186 HG2 0.03 0.11 -0.15 -0.04 1.46 1.41 1iylA1 LYS 186 HG3 0.03 0.09 -0.47 -0.04 1.46 1.08 1iylA1 LYS 186 HD2 0.10 -0.01 -0.04 -0.04 1.69 1.71 1iylA1 LYS 186 HD3 0.09 -0.04 -0.01 -0.04 1.68 1.67 1iylA1 LYS 186 HE2 0.06 0.05 -0.06 -0.04 2.99 3.00 1iylA1 LYS 186 HE3 0.08 -0.05 -0.02 -0.04 2.99 2.96 1iylA1 ARG 187 H 0.01 -0.00 0.06 -0.55 8.46 7.97 1iylA1 ARG 187 HA 0.00 0.00 0.30 -0.75 4.34 3.89 1iylA1 ARG 187 HB2 0.02 0.30 0.08 -0.04 1.90 2.26 1iylA1 ARG 187 HB3 0.01 -0.02 0.17 -0.04 1.80 1.93 1iylA1 ARG 187 HG2 0.01 -0.02 -0.39 -0.04 1.67 1.24 1iylA1 ARG 187 HG3 0.01 0.06 -0.10 -0.04 1.67 1.61 1iylA1 ARG 187 HD2 0.01 -0.11 0.03 -0.04 3.22 3.11 1iylA1 ARG 187 HD3 0.01 0.05 -0.06 -0.04 3.22 3.18 1iylA1 LEU 188 H -0.00 -0.07 -0.27 -0.55 8.37 7.49 1iylA1 LEU 188 HA -0.00 0.17 0.44 -0.75 4.35 4.21 1iylA1 LEU 188 HB2 -0.03 0.09 -0.02 -0.04 1.64 1.64 1iylA1 LEU 188 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 1iylA1 LEU 188 HG -0.06 -0.03 -0.22 -0.04 1.64 1.30 1iylA1 LEU 188 HD13 -0.14 0.00 -0.05 -0.04 0.93 0.70 1iylA1 LEU 188 HD23 -0.17 0.02 -0.06 -0.04 0.89 0.64 1iylA1 ALA 189 H -0.01 -0.02 -0.05 -0.55 8.40 7.77 1iylA1 ALA 189 HA -0.01 0.08 0.24 -0.75 4.34 3.90 1iylA1 ALA 189 HB3 -0.03 0.02 0.04 -0.04 1.41 1.39 1iylA1 PRO 190 HA -0.05 0.02 0.38 -0.51 4.44 4.29 1iylA1 PRO 190 HB2 0.01 0.13 0.03 -0.04 2.28 2.41 1iylA1 PRO 190 HB3 -0.00 0.05 0.02 -0.04 2.02 2.04 1iylA1 PRO 190 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 1iylA1 PRO 190 HG3 -0.02 0.05 -0.00 -0.04 2.03 2.02 1iylA1 PRO 190 HD2 -0.00 -0.02 -0.38 -0.04 3.68 3.23 1iylA1 PRO 190 HD3 -0.02 0.04 0.01 -0.04 3.65 3.63 1iylA1 VAL 191 H 0.03 0.34 -0.25 -0.55 8.24 7.81 1iylA1 VAL 191 HA 0.09 -0.02 0.30 -0.75 4.13 3.74 1iylA1 VAL 191 HB 0.10 0.11 0.09 -0.04 2.12 2.39 1iylA1 VAL 191 HG13 0.30 -0.02 -0.07 -0.04 0.97 1.13 1iylA1 VAL 191 HG23 0.06 0.07 0.10 -0.04 0.95 1.13 1iylA1 LEU 192 H 0.08 0.51 -0.34 -0.55 8.37 8.07 1iylA1 LEU 192 HA 0.27 -0.02 0.31 -0.75 4.35 4.16 1iylA1 LEU 192 HB2 0.01 0.26 0.11 -0.04 1.64 1.99 1iylA1 LEU 192 HB3 -0.00 -0.05 -0.11 -0.04 1.64 1.44 1iylA1 LEU 192 HG 0.10 0.01 -0.14 -0.04 1.64 1.58 1iylA1 LEU 192 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.78 1iylA1 LEU 192 HD23 0.26 -0.02 -0.21 -0.04 0.89 0.88 1iylA1 ILE 193 H -0.07 0.47 -0.11 -0.55 8.25 7.99 1iylA1 ILE 193 HA -0.22 0.03 0.44 -0.75 4.18 3.68 1iylA1 ILE 193 HB -0.17 0.07 0.15 -0.04 1.89 1.90 1iylA1 ILE 193 HG12 -0.28 -0.02 -0.04 -0.04 1.49 1.10 1iylA1 ILE 193 HG13 -0.15 0.14 0.02 -0.04 1.21 1.18 1iylA1 ILE 193 HG23 -0.41 -0.01 -0.17 -0.04 0.93 0.30 1iylA1 ILE 193 HD13 -0.22 -0.02 -0.08 -0.04 0.88 0.52 1iylA1 LYS 194 H -0.09 0.45 0.01 -0.55 8.42 8.23 1iylA1 LYS 194 HA -0.15 0.03 0.34 -0.75 4.32 3.78 1iylA1 LYS 194 HB2 -0.01 0.10 0.03 -0.04 1.87 1.95 1iylA1 LYS 194 HB3 -0.03 -0.00 -0.00 -0.04 1.79 1.72 1iylA1 LYS 194 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.40 1iylA1 LYS 194 HG3 -0.04 0.02 0.01 -0.04 1.46 1.42 1iylA1 LYS 194 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.58 1iylA1 LYS 194 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1iylA1 LYS 194 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1iylA1 LYS 194 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1iylA1 GLU 195 H -0.12 0.34 -0.63 -0.55 8.60 7.64 1iylA1 GLU 195 HA -0.25 0.05 0.49 -0.75 4.29 3.83 1iylA1 GLU 195 HB2 -0.37 0.05 0.05 -0.04 2.09 1.77 1iylA1 GLU 195 HB3 -0.37 0.15 0.12 -0.04 1.99 1.86 1iylA1 GLU 195 HG2 -1.93 -0.04 -0.08 -0.04 2.34 0.25 1iylA1 GLU 195 HG3 -0.64 0.01 -0.30 -0.04 2.34 1.36 1iylA1 ILE 196 H -0.25 0.58 0.08 -0.55 8.25 8.11 1iylA1 ILE 196 HA -0.28 0.02 0.34 -0.75 4.18 3.51 1iylA1 ILE 196 HB -0.23 0.06 0.09 -0.04 1.89 1.76 1iylA1 ILE 196 HG12 -0.26 0.00 -0.19 -0.04 1.49 1.00 1iylA1 ILE 196 HG13 -0.43 -0.06 -0.13 -0.04 1.21 0.55 1iylA1 ILE 196 HG23 -0.28 0.05 -0.02 -0.04 0.93 0.64 1iylA1 ILE 196 HD13 -0.23 0.00 0.08 -0.04 0.88 0.69 1iylA1 THR 197 H -0.27 0.62 -0.40 -0.55 8.28 7.68 1iylA1 THR 197 HA -0.31 0.01 0.34 -0.75 4.39 3.67 1iylA1 THR 197 HB -0.21 0.12 0.03 -0.04 4.32 4.22 1iylA1 THR 197 HG23 -0.16 -0.01 -0.15 -0.04 1.22 0.85 1iylA1 ARG 198 H -0.19 0.46 -0.18 -0.55 8.46 8.00 1iylA1 ARG 198 HA -0.13 -0.01 0.35 -0.75 4.34 3.79 1iylA1 ARG 198 HB2 -0.11 0.09 0.20 -0.04 1.90 2.04 1iylA1 ARG 198 HB3 -0.18 0.09 0.21 -0.04 1.80 1.89 1iylA1 ARG 198 HG2 -0.09 -0.01 -0.20 -0.04 1.67 1.33 1iylA1 ARG 198 HG3 -0.06 -0.03 0.02 -0.04 1.67 1.56 1iylA1 ARG 198 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.06 1iylA1 ARG 198 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1iylA1 ARG 199 H -0.20 0.54 -0.21 -0.55 8.46 8.04 1iylA1 ARG 199 HA -0.03 0.00 0.39 -0.75 4.34 3.94 1iylA1 ARG 199 HB2 -0.13 0.13 0.12 -0.04 1.90 1.98 1iylA1 ARG 199 HB3 0.18 -0.06 -0.04 -0.04 1.80 1.84 1iylA1 ARG 199 HG2 -0.07 -0.07 0.00 -0.04 1.67 1.49 1iylA1 ARG 199 HG3 -0.19 0.04 0.01 -0.04 1.67 1.49 1iylA1 ARG 199 HD2 -0.24 -0.08 -0.15 -0.04 3.22 2.71 1iylA1 ARG 199 HD3 -0.03 0.05 0.05 -0.04 3.22 3.25 1iylA1 VAL 200 H -0.31 0.60 -0.11 -0.55 8.24 7.87 1iylA1 VAL 200 HA -0.06 -0.04 0.38 -0.75 4.13 3.65 1iylA1 VAL 200 HB -0.40 0.10 0.17 -0.04 2.12 1.95 1iylA1 VAL 200 HG13 -0.39 0.01 -0.18 -0.04 0.97 0.37 1iylA1 VAL 200 HG23 -1.15 0.07 0.01 -0.04 0.95 -0.17 1iylA1 ASN 201 H -0.31 0.92 -0.02 -0.55 8.53 8.57 1iylA1 ASN 201 HA -0.99 0.25 0.45 -0.75 4.76 3.72 1iylA1 ASN 201 HB2 -0.33 0.09 0.08 -0.04 2.88 2.68 1iylA1 ASN 201 HB3 -0.88 -0.10 0.06 -0.04 2.79 1.83 1iylA1 ASN 201 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.90 1iylA1 ASN 201 HD22 -0.08 -0.05 -0.04 -0.04 7.74 7.53 1iylA1 LYS 202 H -0.13 0.38 -0.75 -0.55 8.42 7.38 1iylA1 LYS 202 HA -0.04 0.02 0.55 -0.75 4.32 4.09 1iylA1 LYS 202 HB2 0.00 0.47 0.24 -0.04 1.87 2.55 1iylA1 LYS 202 HB3 0.00 -0.12 0.03 -0.04 1.79 1.66 1iylA1 LYS 202 HG2 -0.04 0.07 0.03 -0.04 1.46 1.48 1iylA1 LYS 202 HG3 -0.02 -0.08 0.04 -0.04 1.46 1.35 1iylA1 LYS 202 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.64 1iylA1 LYS 202 HD3 0.01 0.01 0.10 -0.04 1.68 1.75 1iylA1 LYS 202 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1iylA1 LYS 202 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1iylA1 GLN 203 H 0.01 0.67 -0.17 -0.55 8.47 8.43 1iylA1 GLN 203 HA 0.04 0.11 0.78 -0.75 4.36 4.54 1iylA1 GLN 203 HB2 0.30 0.09 0.12 -0.04 2.15 2.63 1iylA1 GLN 203 HB3 0.09 -0.06 0.17 -0.04 2.02 2.18 1iylA1 GLN 203 HG2 0.18 0.08 -0.08 -0.04 2.40 2.53 1iylA1 GLN 203 HG3 0.12 -0.06 -0.01 -0.04 2.39 2.39 1iylA1 GLN 203 HE21 -0.08 -0.07 -0.03 -0.04 6.97 6.75 1iylA1 GLN 203 HE22 -0.01 0.11 -0.23 -0.04 7.69 7.52 1iylA1 ASN 204 H -0.08 0.32 -0.61 -0.55 8.53 7.61 1iylA1 ASN 204 HA 0.27 0.09 0.24 -0.75 4.76 4.61 1iylA1 ASN 204 HB2 0.17 -0.04 -0.32 -0.04 2.88 2.65 1iylA1 ASN 204 HB3 0.17 0.11 0.14 -0.04 2.79 3.18 1iylA1 ASN 204 HD21 0.16 -0.06 0.04 -0.04 7.03 7.13 1iylA1 ASN 204 HD22 0.15 -0.01 0.03 -0.04 7.74 7.87 1iylA1 ILE 205 H -0.25 0.25 -0.21 -0.55 8.25 7.49 1iylA1 ILE 205 HA 0.11 0.15 0.77 -0.75 4.18 4.47 1iylA1 ILE 205 HB -0.10 -0.01 -0.04 -0.04 1.89 1.70 1iylA1 ILE 205 HG12 0.12 0.06 -0.11 -0.04 1.49 1.53 1iylA1 ILE 205 HG13 0.10 0.09 -0.34 -0.04 1.21 1.01 1iylA1 ILE 205 HG23 0.04 0.09 0.09 -0.04 0.93 1.11 1iylA1 ILE 205 HD13 0.35 -0.02 -0.08 -0.04 0.88 1.09 1iylA1 TRP 206 H 0.29 0.11 0.18 -0.55 7.97 8.00 1iylA1 TRP 206 HA 0.10 0.19 0.91 -0.75 4.62 5.07 1iylA1 TRP 206 HB2 0.08 0.01 0.01 -0.04 3.23 3.29 1iylA1 TRP 206 HB3 0.09 -0.02 0.11 -0.04 3.23 3.37 1iylA1 TRP 206 HD1 0.05 0.12 -0.18 -0.04 7.22 7.17 1iylA1 TRP 206 HE1 0.04 0.02 -0.10 -0.04 10.20 10.12 1iylA1 TRP 206 HE3 0.08 -0.03 0.00 -0.04 7.59 7.59 1iylA1 TRP 206 HZ2 0.04 -0.00 0.01 -0.04 7.44 7.44 1iylA1 TRP 206 HZ3 0.05 -0.05 -0.01 -0.04 7.13 7.08 1iylA1 TRP 206 HH2 0.03 -0.03 -0.01 -0.04 7.19 7.14 1iylA1 GLN 207 H 0.19 0.03 0.15 -0.55 8.47 8.30 1iylA1 GLN 207 HA 0.29 0.69 1.01 -0.75 4.36 5.59 1iylA1 GLN 207 HB2 0.21 -0.10 0.00 -0.04 2.15 2.21 1iylA1 GLN 207 HB3 0.31 -0.07 -0.01 -0.04 2.02 2.20 1iylA1 GLN 207 HG2 0.10 -0.11 -0.07 -0.04 2.40 2.27 1iylA1 GLN 207 HG3 0.29 0.37 -0.06 -0.04 2.39 2.96 1iylA1 GLN 207 HE21 0.28 -0.16 -0.04 -0.04 6.97 7.01 1iylA1 GLN 207 HE22 0.35 0.81 0.21 -0.04 7.69 9.01 1iylA1 ALA 208 H 0.20 0.31 0.22 -0.55 8.40 8.58 1iylA1 ALA 208 HA 0.09 0.14 0.69 -0.75 4.34 4.51 1iylA1 ALA 208 HB3 0.24 0.01 -0.12 -0.04 1.41 1.50 1iylA1 LEU 209 H 0.00 0.49 0.40 -0.55 8.37 8.71 1iylA1 LEU 209 HA -0.34 0.51 1.18 -0.75 4.35 4.94 1iylA1 LEU 209 HB2 -0.10 0.04 0.16 -0.04 1.64 1.70 1iylA1 LEU 209 HB3 -0.10 -0.06 0.02 -0.04 1.64 1.46 1iylA1 LEU 209 HG -0.37 0.06 0.02 -0.04 1.64 1.31 1iylA1 LEU 209 HD13 -0.68 0.03 -0.37 -0.04 0.93 -0.13 1iylA1 LEU 209 HD23 -0.40 -0.02 -0.14 -0.04 0.89 0.29 1iylA1 TYR 210 H -0.23 0.40 0.36 -0.55 8.29 8.27 1iylA1 TYR 210 HA 0.00 0.10 0.46 -0.75 4.56 4.37 1iylA1 TYR 210 HB2 -0.03 0.04 0.04 -0.04 3.06 3.06 1iylA1 TYR 210 HB3 -0.03 0.21 0.29 -0.04 2.98 3.41 1iylA1 TYR 210 HD2 -0.09 0.06 -0.29 -0.04 7.15 6.79 1iylA1 TYR 210 HE2 -0.03 0.02 -0.19 -0.04 6.85 6.61 1iylA1 THR 211 H 0.12 0.26 0.24 -0.55 8.28 8.35 1iylA1 THR 211 HA 0.14 0.61 1.09 -0.75 4.39 5.47 1iylA1 THR 211 HB -0.33 -0.02 -0.00 -0.04 4.32 3.93 1iylA1 THR 211 HG23 -0.07 0.00 -0.18 -0.04 1.22 0.93 1iylA1 GLY 212 H 0.13 0.21 0.33 -0.55 8.43 8.55 1iylA1 GLY 212 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 1iylA1 GLY 212 HA3 0.04 0.12 0.77 -0.51 4.01 4.43 1iylA1 GLY 213 H 0.02 0.12 0.17 -0.55 8.43 8.19 1iylA1 GLY 213 HA2 0.06 0.08 0.44 -0.51 4.01 4.08 1iylA1 GLY 213 HA3 0.02 0.02 0.37 -0.51 4.01 3.92 1iylA1 SER 214 H 0.07 0.14 0.13 -0.55 8.46 8.25 1iylA1 SER 214 HA 0.22 0.14 0.32 -0.75 4.49 4.42 1iylA1 SER 214 HB2 0.05 0.05 0.17 -0.04 3.95 4.19 1iylA1 SER 214 HB3 0.06 0.01 0.09 -0.04 3.93 4.04 1iylA1 ILE 215 H 0.05 0.25 -1.21 -0.55 8.25 6.79 1iylA1 ILE 215 HA 0.03 0.04 0.33 -0.75 4.18 3.82 1iylA1 ILE 215 HB -0.02 -0.00 -0.01 -0.04 1.89 1.81 1iylA1 ILE 215 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 1iylA1 ILE 215 HG13 -0.12 -0.09 0.10 -0.04 1.21 1.07 1iylA1 ILE 215 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1iylA1 ILE 215 HD13 -0.09 -0.01 0.00 -0.04 0.88 0.74 1iylA1 LEU 216 H -0.08 0.01 -0.00 -0.55 8.37 7.75 1iylA1 LEU 216 HA 0.06 0.02 0.34 -0.75 4.35 4.01 1iylA1 LEU 216 HB2 -0.23 -0.01 -0.05 -0.04 1.64 1.31 1iylA1 LEU 216 HB3 0.13 0.12 -0.03 -0.04 1.64 1.83 1iylA1 LEU 216 HG -0.12 -0.01 -0.05 -0.04 1.64 1.41 1iylA1 LEU 216 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 1iylA1 LEU 216 HD23 -0.15 -0.03 -0.01 -0.04 0.89 0.67 1iylA1 PRO 217 HA 0.12 0.17 0.57 -0.51 4.44 4.79 1iylA1 PRO 217 HB2 0.06 -0.03 0.08 -0.04 2.28 2.34 1iylA1 PRO 217 HB3 0.06 0.05 0.10 -0.04 2.02 2.18 1iylA1 PRO 217 HG2 0.08 0.03 -0.07 -0.04 2.03 2.04 1iylA1 PRO 217 HG3 0.06 0.00 0.04 -0.04 2.03 2.09 1iylA1 PRO 217 HD2 0.12 0.03 0.15 -0.04 3.68 3.94 1iylA1 PRO 217 HD3 0.08 0.10 0.17 -0.04 3.65 3.96 1iylA1 THR 218 H 0.05 0.08 0.12 -0.55 8.28 7.98 1iylA1 THR 218 HA 0.00 0.04 0.36 -0.75 4.39 4.03 1iylA1 THR 218 HB 0.02 -0.00 0.12 -0.04 4.32 4.41 1iylA1 THR 218 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1iylA1 PRO 219 HA -0.36 0.10 0.66 -0.51 4.44 4.33 1iylA1 PRO 219 HB2 -0.37 0.02 -0.02 -0.04 2.28 1.87 1iylA1 PRO 219 HB3 -0.55 0.06 -0.12 -0.04 2.02 1.37 1iylA1 PRO 219 HG2 -0.10 0.00 -0.06 -0.04 2.03 1.84 1iylA1 PRO 219 HG3 -0.07 0.02 -0.04 -0.04 2.03 1.91 1iylA1 PRO 219 HD2 -0.03 0.03 0.17 -0.04 3.68 3.81 1iylA1 PRO 219 HD3 0.02 0.11 -0.02 -0.04 3.65 3.71 1iylA1 LEU 220 H -0.18 0.38 0.25 -0.55 8.37 8.27 1iylA1 LEU 220 HA -0.06 0.11 0.40 -0.75 4.35 4.04 1iylA1 LEU 220 HB2 -0.06 0.03 0.07 -0.04 1.64 1.65 1iylA1 LEU 220 HB3 -0.09 -0.09 -0.06 -0.04 1.64 1.37 1iylA1 LEU 220 HG -0.04 0.05 -0.04 -0.04 1.64 1.57 1iylA1 LEU 220 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1iylA1 LEU 220 HD23 -0.12 -0.03 -0.13 -0.04 0.89 0.57 1iylA1 THR 221 H -0.03 0.20 0.12 -0.55 8.28 8.02 1iylA1 THR 221 HA -0.04 0.21 0.42 -0.75 4.39 4.23 1iylA1 THR 221 HB -0.06 -0.00 -0.41 -0.04 4.32 3.81 1iylA1 THR 221 HG23 -0.07 0.01 -0.38 -0.04 1.22 0.74 1iylA1 THR 222 H 0.04 0.18 0.17 -0.55 8.28 8.13 1iylA1 THR 222 HA 0.16 0.27 1.13 -0.75 4.39 5.20 1iylA1 THR 222 HB 0.06 -0.06 0.09 -0.04 4.32 4.37 1iylA1 THR 222 HG23 0.19 0.02 -0.15 -0.04 1.22 1.25 1iylA1 CYS 223 H 0.25 0.38 0.29 -0.55 8.50 8.87 1iylA1 CYS 223 HA 0.11 0.25 0.82 -0.75 4.58 5.00 1iylA1 CYS 223 HB2 0.34 -0.01 0.09 -0.04 2.97 3.35 1iylA1 CYS 223 HB3 0.16 -0.21 0.17 -0.04 2.97 3.05 1iylA1 ARG 224 H 0.04 0.15 0.18 -0.55 8.46 8.28 1iylA1 ARG 224 HA -0.36 0.23 1.05 -0.75 4.34 4.50 1iylA1 ARG 224 HB2 -0.19 0.07 -0.15 -0.04 1.90 1.58 1iylA1 ARG 224 HB3 -0.07 -0.08 -0.01 -0.04 1.80 1.60 1iylA1 ARG 224 HG2 -0.21 0.11 -0.11 -0.04 1.67 1.43 1iylA1 ARG 224 HG3 -0.86 -0.00 -0.02 -0.04 1.67 0.74 1iylA1 ARG 224 HD2 0.06 0.13 -0.01 -0.04 3.22 3.36 1iylA1 ARG 224 HD3 0.00 -0.15 0.02 -0.04 3.22 3.05 1iylA1 TYR 225 H -0.27 0.46 0.22 -0.55 8.29 8.15 1iylA1 TYR 225 HA -0.09 0.11 0.51 -0.75 4.56 4.34 1iylA1 TYR 225 HB2 -0.15 -0.21 0.18 -0.04 3.06 2.85 1iylA1 TYR 225 HB3 -0.29 0.06 0.06 -0.04 2.98 2.77 1iylA1 TYR 225 HD2 0.10 -0.06 -0.09 -0.04 7.15 7.05 1iylA1 TYR 225 HE2 0.11 0.01 -0.14 -0.04 6.85 6.78 1iylA1 GLN 226 H -0.15 0.36 0.33 -0.55 8.47 8.47 1iylA1 GLN 226 HA -0.04 0.20 0.69 -0.75 4.36 4.46 1iylA1 GLN 226 HB2 0.16 0.02 -0.01 -0.04 2.15 2.28 1iylA1 GLN 226 HB3 0.33 -0.03 -0.19 -0.04 2.02 2.09 1iylA1 GLN 226 HG2 0.01 0.03 -0.77 -0.04 2.40 1.63 1iylA1 GLN 226 HG3 0.00 0.02 -0.32 -0.04 2.39 2.05 1iylA1 GLN 226 HE21 0.08 -0.01 -0.24 -0.04 6.97 6.76 1iylA1 GLN 226 HE22 0.17 -0.02 -0.30 -0.04 7.69 7.50 1iylA1 HIS 227 H 0.05 1.02 0.27 -0.55 8.41 9.21 1iylA1 HIS 227 HA 0.02 0.26 1.09 -0.75 4.63 5.25 1iylA1 HIS 227 HB2 0.14 0.02 0.05 -0.04 3.26 3.43 1iylA1 HIS 227 HB3 0.04 -0.03 -0.10 -0.04 3.20 3.06 1iylA1 HIS 227 HD2 0.18 0.15 -0.23 -0.04 6.97 7.02 1iylA1 HIS 227 HE1 0.17 -0.03 -0.07 -0.04 7.75 7.78 1iylA1 ARG 228 H -0.22 0.83 0.28 -0.55 8.46 8.80 1iylA1 ARG 228 HA -0.47 0.31 0.98 -0.75 4.34 4.40 1iylA1 ARG 228 HB2 -2.54 -0.04 -0.02 -0.04 1.90 -0.75 1iylA1 ARG 228 HB3 -0.57 -0.14 0.19 -0.04 1.80 1.23 1iylA1 ARG 228 HG2 -0.84 0.02 -0.36 -0.04 1.67 0.45 1iylA1 ARG 228 HG3 -0.66 -0.05 -0.13 -0.04 1.67 0.79 1iylA1 ARG 228 HD2 -0.23 -0.12 -0.30 -0.04 3.22 2.52 1iylA1 ARG 228 HD3 -0.30 0.07 -0.32 -0.04 3.22 2.63 1iylA1 PRO 229 HA -0.18 -0.02 0.49 -0.51 4.44 4.21 1iylA1 PRO 229 HB2 -1.02 0.09 0.13 -0.04 2.28 1.44 1iylA1 PRO 229 HB3 -0.14 -0.09 0.00 -0.04 2.02 1.75 1iylA1 PRO 229 HG2 -0.22 0.04 0.04 -0.04 2.03 1.85 1iylA1 PRO 229 HG3 -0.03 -0.05 -0.04 -0.04 2.03 1.86 1iylA1 PRO 229 HD2 -0.46 0.27 0.27 -0.04 3.68 3.71 1iylA1 PRO 229 HD3 -0.14 0.40 -0.10 -0.04 3.65 3.77 1iylA1 ILE 230 H -0.12 0.35 0.17 -0.55 8.25 8.10 1iylA1 ILE 230 HA -0.05 0.26 0.66 -0.75 4.18 4.30 1iylA1 ILE 230 HB -0.07 -0.01 -0.15 -0.04 1.89 1.62 1iylA1 ILE 230 HG12 -0.09 -0.07 -0.21 -0.04 1.49 1.08 1iylA1 ILE 230 HG13 -0.03 -0.05 -0.31 -0.04 1.21 0.78 1iylA1 ILE 230 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 1iylA1 ILE 230 HD13 -0.07 0.02 -0.21 -0.04 0.88 0.58 1iylA1 ASN 231 H -0.07 0.41 0.11 -0.55 8.53 8.43 1iylA1 ASN 231 HA 0.04 0.24 0.85 -0.75 4.76 5.14 1iylA1 ASN 231 HB2 -0.04 0.15 0.02 -0.04 2.88 2.96 1iylA1 ASN 231 HB3 -0.08 -0.07 0.24 -0.04 2.79 2.84 1iylA1 ASN 231 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.98 1iylA1 ASN 231 HD22 -0.03 0.11 0.00 -0.04 7.74 7.77 1iylA1 TRP 232 H 0.23 0.39 -0.30 -0.55 7.97 7.74 1iylA1 TRP 232 HA -0.04 0.03 0.23 -0.75 4.62 4.09 1iylA1 TRP 232 HB2 0.11 0.20 -0.04 -0.04 3.23 3.46 1iylA1 TRP 232 HB3 0.09 -0.07 -0.01 -0.04 3.23 3.19 1iylA1 TRP 232 HD1 -0.03 0.07 -0.06 -0.04 7.22 7.15 1iylA1 TRP 232 HE1 0.09 0.05 -0.22 -0.04 10.20 10.08 1iylA1 TRP 232 HE3 0.04 -0.03 -0.12 -0.04 7.59 7.44 1iylA1 TRP 232 HZ2 -0.20 0.03 -0.31 -0.04 7.44 6.93 1iylA1 TRP 232 HZ3 -0.05 -0.08 0.02 -0.04 7.13 6.98 1iylA1 TRP 232 HH2 -0.59 -0.05 -0.05 -0.04 7.19 6.46 1iylA1 SER 233 H 0.32 0.16 -0.17 -0.55 8.46 8.22 1iylA1 SER 233 HA -0.24 0.02 0.33 -0.75 4.49 3.85 1iylA1 SER 233 HB2 0.20 0.05 0.08 -0.04 3.95 4.24 1iylA1 SER 233 HB3 0.06 0.01 0.03 -0.04 3.93 3.98 1iylA1 LYS 234 H -0.07 0.20 -0.06 -0.55 8.42 7.94 1iylA1 LYS 234 HA -0.05 0.01 0.42 -0.75 4.32 3.95 1iylA1 LYS 234 HB2 -0.18 0.00 0.12 -0.04 1.87 1.77 1iylA1 LYS 234 HB3 -0.17 0.13 0.11 -0.04 1.79 1.81 1iylA1 LYS 234 HG2 -0.30 -0.01 -0.26 -0.04 1.46 0.85 1iylA1 LYS 234 HG3 -0.89 -0.05 0.06 -0.04 1.46 0.54 1iylA1 LYS 234 HD2 -0.44 0.01 0.03 -0.04 1.69 1.26 1iylA1 LYS 234 HD3 -0.24 0.02 0.03 -0.04 1.68 1.45 1iylA1 LYS 234 HE2 -0.24 -0.08 0.02 -0.04 2.99 2.64 1iylA1 LYS 234 HE3 -0.70 -0.10 -0.01 -0.04 2.99 2.14 1iylA1 LEU 235 H -0.23 0.48 -0.33 -0.55 8.37 7.74 1iylA1 LEU 235 HA -0.13 0.01 0.47 -0.75 4.35 3.95 1iylA1 LEU 235 HB2 -0.39 0.30 0.17 -0.04 1.64 1.68 1iylA1 LEU 235 HB3 -0.04 -0.17 0.01 -0.04 1.64 1.41 1iylA1 LEU 235 HG -0.18 0.14 -0.06 -0.04 1.64 1.50 1iylA1 LEU 235 HD13 -0.12 0.00 -0.11 -0.04 0.93 0.66 1iylA1 LEU 235 HD23 -0.30 -0.02 -0.14 -0.04 0.89 0.39 1iylA1 HIS 236 H -0.57 0.51 0.01 -0.55 8.41 7.81 1iylA1 HIS 236 HA -0.34 0.15 0.44 -0.75 4.63 4.13 1iylA1 HIS 236 HB2 -1.81 -0.04 0.02 -0.04 3.26 1.40 1iylA1 HIS 236 HB3 -0.72 0.10 0.10 -0.04 3.20 2.64 1iylA1 HIS 236 HD2 -0.16 0.33 0.15 -0.04 6.97 7.24 1iylA1 HIS 236 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 1iylA1 ASP 237 H -0.17 0.36 -0.31 -0.55 8.40 7.74 1iylA1 ASP 237 HA -0.22 0.04 0.49 -0.75 4.63 4.18 1iylA1 ASP 237 HB2 0.06 0.16 0.17 -0.04 2.71 3.07 1iylA1 ASP 237 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 1iylA1 VAL 238 H -0.06 0.35 -0.16 -0.55 8.24 7.82 1iylA1 VAL 238 HA -0.06 0.09 0.42 -0.75 4.13 3.82 1iylA1 VAL 238 HB -0.06 -0.02 0.08 -0.04 2.12 2.07 1iylA1 VAL 238 HG13 0.02 0.04 0.02 -0.04 0.97 1.01 1iylA1 VAL 238 HG23 0.10 0.02 -0.03 -0.04 0.95 1.00 1iylA1 GLY 239 H -0.12 0.22 -0.84 -0.55 8.43 7.15 1iylA1 GLY 239 HA2 -0.04 0.06 0.16 -0.51 4.01 3.69 1iylA1 GLY 239 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1iylA1 PHE 240 H 0.16 0.34 -0.18 -0.55 8.34 8.10 1iylA1 PHE 240 HA 0.04 0.09 0.52 -0.75 4.62 4.52 1iylA1 PHE 240 HB2 0.02 0.00 -0.04 -0.04 3.15 3.09 1iylA1 PHE 240 HB3 -0.08 -0.05 0.08 -0.04 3.06 2.97 1iylA1 PHE 240 HD2 -0.19 -0.04 -0.11 -0.04 7.28 6.91 1iylA1 PHE 240 HE2 -0.29 -0.02 -0.12 -0.04 7.38 6.91 1iylA1 PHE 240 HZ -1.13 -0.02 -0.13 -0.04 7.32 6.00 1iylA1 SER 241 H 0.18 0.07 -0.16 -0.55 8.46 8.01 1iylA1 SER 241 HA -0.13 0.13 0.60 -0.75 4.49 4.35 1iylA1 SER 241 HB2 0.38 0.08 -0.11 -0.04 3.95 4.26 1iylA1 SER 241 HB3 0.23 0.01 -0.04 -0.04 3.93 4.09 1iylA1 HIS 242 H 0.20 0.17 0.09 -0.55 8.41 8.33 1iylA1 HIS 242 HA 0.21 0.14 0.77 -0.75 4.63 4.99 1iylA1 HIS 242 HB2 0.03 0.00 0.03 -0.04 3.26 3.29 1iylA1 HIS 242 HB3 0.08 0.04 -0.19 -0.04 3.20 3.09 1iylA1 HIS 242 HD2 0.05 -0.02 -0.06 -0.04 6.97 6.90 1iylA1 HIS 242 HE1 -0.00 0.08 -0.09 -0.04 7.75 7.70 1iylA1 LEU 243 H 0.11 0.12 0.06 -0.55 8.37 8.12 1iylA1 LEU 243 HA 0.16 0.09 0.45 -0.75 4.35 4.30 1iylA1 LEU 243 HB2 0.05 -0.04 0.04 -0.04 1.64 1.65 1iylA1 LEU 243 HB3 0.04 -0.00 0.11 -0.04 1.64 1.75 1iylA1 LEU 243 HG -0.07 0.07 -0.12 -0.04 1.64 1.47 1iylA1 LEU 243 HD13 -0.04 -0.05 -0.11 -0.04 0.93 0.69 1iylA1 LEU 243 HD23 -0.00 0.05 -0.25 -0.04 0.89 0.65 1iylA1 PRO 244 HA 0.05 0.07 0.30 -0.51 4.44 4.35 1iylA1 PRO 244 HB2 -0.03 0.04 -0.10 -0.04 2.28 2.15 1iylA1 PRO 244 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1iylA1 PRO 244 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 1iylA1 PRO 244 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 1iylA1 PRO 244 HD2 -0.08 -0.04 0.09 -0.04 3.68 3.61 1iylA1 PRO 244 HD3 0.07 0.24 0.29 -0.04 3.65 4.21 1iylA1 PRO 245 HA 0.02 -0.05 0.39 -0.51 4.44 4.28 1iylA1 PRO 245 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 1iylA1 PRO 245 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1iylA1 PRO 245 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1iylA1 PRO 245 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1iylA1 PRO 245 HD2 0.01 0.11 0.16 -0.04 3.68 3.91 1iylA1 PRO 245 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 1iylA1 ASN 246 H 0.00 0.04 0.14 -0.55 8.53 8.17 1iylA1 ASN 246 HA -0.01 -0.08 0.42 -0.75 4.76 4.33 1iylA1 ASN 246 HB2 -0.02 0.01 0.04 -0.04 2.88 2.87 1iylA1 ASN 246 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1iylA1 ASN 246 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1iylA1 ASN 246 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.65 1iylA1 GLN 247 H -0.03 0.07 -0.03 -0.55 8.47 7.93 1iylA1 GLN 247 HA -0.07 0.14 0.49 -0.75 4.36 4.16 1iylA1 GLN 247 HB2 -0.09 0.07 -0.17 -0.04 2.15 1.91 1iylA1 GLN 247 HB3 -0.15 -0.31 0.14 -0.04 2.02 1.65 1iylA1 GLN 247 HG2 -0.06 0.49 -0.54 -0.04 2.40 2.25 1iylA1 GLN 247 HG3 -0.09 -0.06 -0.18 -0.04 2.39 2.02 1iylA1 GLN 247 HE21 -0.07 -0.09 0.04 -0.04 6.97 6.80 1iylA1 GLN 247 HE22 -0.06 0.30 0.12 -0.04 7.69 8.02 1iylA1 THR 248 H -0.16 0.21 0.02 -0.55 8.28 7.80 1iylA1 THR 248 HA -0.05 0.09 0.48 -0.75 4.39 4.15 1iylA1 THR 248 HB -0.06 -0.25 0.00 -0.04 4.32 3.97 1iylA1 THR 248 HG23 -0.03 0.13 0.18 -0.04 1.22 1.47 1iylA1 LYS 249 H 0.00 0.25 0.12 -0.55 8.42 8.25 1iylA1 LYS 249 HA -0.05 0.09 0.35 -0.75 4.32 3.95 1iylA1 LYS 249 HB2 0.15 0.00 0.07 -0.04 1.87 2.05 1iylA1 LYS 249 HB3 0.42 0.06 0.06 -0.04 1.79 2.29 1iylA1 LYS 249 HG2 0.14 0.05 0.08 -0.04 1.46 1.68 1iylA1 LYS 249 HG3 0.09 -0.05 0.14 -0.04 1.46 1.59 1iylA1 LYS 249 HD2 0.15 -0.00 0.02 -0.04 1.69 1.82 1iylA1 LYS 249 HD3 0.28 0.06 0.01 -0.04 1.68 1.98 1iylA1 LYS 249 HE2 0.18 0.03 0.02 -0.04 2.99 3.18 1iylA1 LYS 249 HE3 0.09 -0.03 0.03 -0.04 2.99 3.05 1iylA1 SER 250 H 0.01 0.07 -0.24 -0.55 8.46 7.76 1iylA1 SER 250 HA 0.04 0.09 0.37 -0.75 4.49 4.24 1iylA1 SER 250 HB2 0.02 -0.01 0.08 -0.04 3.95 3.99 1iylA1 SER 250 HB3 -0.01 0.00 0.01 -0.04 3.93 3.88 1iylA1 SER 251 H -0.10 0.11 -0.22 -0.55 8.46 7.71 1iylA1 SER 251 HA -0.09 0.10 0.50 -0.75 4.49 4.25 1iylA1 SER 251 HB2 -0.13 0.04 0.01 -0.04 3.95 3.83 1iylA1 SER 251 HB3 -0.09 -0.02 0.05 -0.04 3.93 3.83 1iylA1 MET 252 H -0.37 0.56 0.04 -0.55 8.47 8.16 1iylA1 MET 252 HA -0.46 0.07 0.42 -0.75 4.52 3.80 1iylA1 MET 252 HB2 -1.36 0.03 0.04 -0.04 2.15 0.82 1iylA1 MET 252 HB3 -1.53 0.03 -0.08 -0.04 2.03 0.41 1iylA1 MET 252 HG2 -0.46 -0.10 0.01 -0.04 2.63 2.04 1iylA1 MET 252 HG3 -0.78 -0.04 -0.07 -0.04 2.56 1.63 1iylA1 MET 252 HE3 -0.15 -0.00 -0.04 -0.04 2.10 1.87 1iylA1 VAL 253 H -0.19 0.37 -0.37 -0.55 8.24 7.50 1iylA1 VAL 253 HA 0.18 -0.06 0.32 -0.75 4.13 3.81 1iylA1 VAL 253 HB 0.04 0.31 0.11 -0.04 2.12 2.54 1iylA1 VAL 253 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 1iylA1 VAL 253 HG23 0.30 0.01 0.06 -0.04 0.95 1.28 1iylA1 ALA 254 H -0.09 0.34 -0.42 -0.55 8.40 7.68 1iylA1 ALA 254 HA -0.02 0.08 0.65 -0.75 4.34 4.29 1iylA1 ALA 254 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 1iylA1 SER 255 H -0.20 0.35 0.11 -0.55 8.46 8.18 1iylA1 SER 255 HA -0.19 -0.01 0.33 -0.75 4.49 3.86 1iylA1 SER 255 HB2 -0.56 0.08 0.13 -0.04 3.95 3.56 1iylA1 SER 255 HB3 -0.47 0.00 0.10 -0.04 3.93 3.53 1iylA1 TYR 256 H -0.06 0.04 -1.00 -0.55 8.29 6.72 1iylA1 TYR 256 HA -0.03 0.22 0.96 -0.75 4.56 4.94 1iylA1 TYR 256 HB2 0.03 -0.09 -0.02 -0.04 3.06 2.94 1iylA1 TYR 256 HB3 0.03 0.15 0.06 -0.04 2.98 3.18 1iylA1 TYR 256 HD2 -0.08 0.01 -0.00 -0.04 7.15 7.04 1iylA1 TYR 256 HE2 -0.07 0.04 0.03 -0.04 6.85 6.80 1iylA1 THR 257 H 0.03 0.30 0.07 -0.55 8.28 8.13 1iylA1 THR 257 HA 0.05 -0.01 0.51 -0.75 4.39 4.19 1iylA1 THR 257 HB 0.00 0.02 0.20 -0.04 4.32 4.49 1iylA1 THR 257 HG23 0.01 -0.04 -0.05 -0.04 1.22 1.10 1iylA1 LEU 258 H 0.01 0.19 0.31 -0.55 8.37 8.34 1iylA1 LEU 258 HA -0.00 0.14 0.82 -0.75 4.35 4.55 1iylA1 LEU 258 HB2 -0.02 0.01 0.05 -0.04 1.64 1.65 1iylA1 LEU 258 HB3 -0.02 -0.07 0.16 -0.04 1.64 1.66 1iylA1 LEU 258 HG 0.01 0.11 -0.03 -0.04 1.64 1.69 1iylA1 LEU 258 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1iylA1 LEU 258 HD23 0.02 0.09 -0.33 -0.04 0.89 0.63 1iylA1 PRO 259 HA -0.01 0.03 0.41 -0.51 4.44 4.37 1iylA1 PRO 259 HB2 -0.01 0.07 0.07 -0.04 2.28 2.36 1iylA1 PRO 259 HB3 -0.01 -0.03 0.18 -0.04 2.02 2.13 1iylA1 PRO 259 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 1iylA1 PRO 259 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1iylA1 PRO 259 HD2 -0.02 0.12 0.20 -0.04 3.68 3.95 1iylA1 PRO 259 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 1iylA1 ASN 260 H -0.01 0.09 0.15 -0.55 8.53 8.22 1iylA1 ASN 260 HA -0.01 0.31 0.94 -0.75 4.76 5.25 1iylA1 ASN 260 HB2 -0.01 -0.04 0.04 -0.04 2.88 2.84 1iylA1 ASN 260 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.79 1iylA1 ASN 260 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1iylA1 ASN 260 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66 1iylA1 ASN 261 H -0.01 0.10 -0.10 -0.55 8.53 7.98 1iylA1 ASN 261 HA 0.00 0.22 0.62 -0.75 4.76 4.85 1iylA1 ASN 261 HB2 0.00 -0.12 -0.06 -0.04 2.88 2.67 1iylA1 ASN 261 HB3 0.01 0.09 -0.11 -0.04 2.79 2.75 1iylA1 ASN 261 HD21 0.00 0.00 -0.08 -0.04 7.03 6.92 1iylA1 ASN 261 HD22 0.00 -0.10 -0.14 -0.04 7.74 7.47 1iylA1 PRO 262 HA 0.01 -0.04 0.44 -0.51 4.44 4.33 1iylA1 PRO 262 HB2 0.05 0.11 0.05 -0.04 2.28 2.44 1iylA1 PRO 262 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 1iylA1 PRO 262 HG2 0.06 0.05 -0.02 -0.04 2.03 2.07 1iylA1 PRO 262 HG3 0.02 0.07 -0.09 -0.04 2.03 1.99 1iylA1 PRO 262 HD2 0.03 0.10 0.13 -0.04 3.68 3.90 1iylA1 PRO 262 HD3 0.02 0.20 0.08 -0.04 3.65 3.90 1iylA1 LYS 263 H 0.00 0.11 0.19 -0.55 8.42 8.18 1iylA1 LYS 263 HA 0.01 0.07 0.37 -0.75 4.32 4.02 1iylA1 LYS 263 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.94 1iylA1 LYS 263 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 1iylA1 LYS 263 HG2 -0.01 0.01 0.04 -0.04 1.46 1.47 1iylA1 LYS 263 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1iylA1 LYS 263 HD2 -0.00 0.03 0.16 -0.04 1.69 1.83 1iylA1 LYS 263 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 1iylA1 LYS 263 HE2 0.00 0.00 -0.11 -0.04 2.99 2.85 1iylA1 LYS 263 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1iylA1 LEU 264 H 0.03 0.01 -0.11 -0.55 8.37 7.75 1iylA1 LEU 264 HA 0.03 -0.04 0.38 -0.75 4.35 3.97 1iylA1 LEU 264 HB2 0.07 -0.02 -0.00 -0.04 1.64 1.65 1iylA1 LEU 264 HB3 0.06 0.11 -0.06 -0.04 1.64 1.71 1iylA1 LEU 264 HG 0.03 -0.01 -0.08 -0.04 1.64 1.53 1iylA1 LEU 264 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 1iylA1 LEU 264 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1iylA1 LYS 265 H 0.03 0.00 0.18 -0.55 8.42 8.08 1iylA1 LYS 265 HA 0.04 0.19 0.55 -0.75 4.32 4.34 1iylA1 LYS 265 HB2 0.03 -0.05 0.06 -0.04 1.87 1.87 1iylA1 LYS 265 HB3 0.03 -0.09 0.17 -0.04 1.79 1.85 1iylA1 LYS 265 HG2 0.02 0.06 0.06 -0.04 1.46 1.57 1iylA1 LYS 265 HG3 0.02 0.06 0.10 -0.04 1.46 1.60 1iylA1 LYS 265 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 1iylA1 LYS 265 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1iylA1 LYS 265 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 1iylA1 LYS 265 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1iylA1 GLY 266 H 0.03 0.14 0.14 -0.55 8.43 8.20 1iylA1 GLY 266 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1iylA1 GLY 266 HA3 0.03 0.26 0.43 -0.51 4.01 4.22 1iylA1 LEU 267 H 0.06 0.09 -0.64 -0.55 8.37 7.33 1iylA1 LEU 267 HA 0.07 0.22 0.87 -0.75 4.35 4.76 1iylA1 LEU 267 HB2 0.09 0.01 -0.13 -0.04 1.64 1.57 1iylA1 LEU 267 HB3 0.09 0.04 -0.01 -0.04 1.64 1.73 1iylA1 LEU 267 HG 0.20 0.04 -0.17 -0.04 1.64 1.67 1iylA1 LEU 267 HD13 0.11 -0.03 -0.21 -0.04 0.93 0.76 1iylA1 LEU 267 HD23 0.11 -0.02 -0.18 -0.04 0.89 0.76 1iylA1 ARG 268 H 0.09 0.65 0.36 -0.55 8.46 9.01 1iylA1 ARG 268 HA 0.12 0.11 0.56 -0.75 4.34 4.38 1iylA1 ARG 268 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 1iylA1 ARG 268 HB3 0.04 0.05 -0.12 -0.04 1.80 1.73 1iylA1 ARG 268 HG2 0.03 0.01 -0.33 -0.04 1.67 1.34 1iylA1 ARG 268 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.54 1iylA1 ARG 268 HD2 0.00 0.00 -0.09 -0.04 3.22 3.09 1iylA1 ARG 268 HD3 0.01 -0.06 -0.13 -0.04 3.22 2.99 1iylA1 PRO 269 HA -0.78 0.20 0.66 -0.51 4.44 4.01 1iylA1 PRO 269 HB2 -0.16 -0.03 0.06 -0.04 2.28 2.11 1iylA1 PRO 269 HB3 -0.34 0.09 0.20 -0.04 2.02 1.94 1iylA1 PRO 269 HG2 -0.08 0.03 0.11 -0.04 2.03 2.04 1iylA1 PRO 269 HG3 -0.41 0.08 0.12 -0.04 2.03 1.77 1iylA1 PRO 269 HD2 -0.02 0.09 0.23 -0.04 3.68 3.93 1iylA1 PRO 269 HD3 0.10 0.15 0.16 -0.04 3.65 4.02 1iylA1 MET 270 H -0.24 0.37 0.16 -0.55 8.47 8.21 1iylA1 MET 270 HA -0.07 0.09 0.62 -0.75 4.52 4.40 1iylA1 MET 270 HB2 -0.06 -0.01 -0.19 -0.04 2.15 1.85 1iylA1 MET 270 HB3 -0.09 0.07 -0.09 -0.04 2.03 1.88 1iylA1 MET 270 HG2 -0.07 0.03 -0.23 -0.04 2.63 2.32 1iylA1 MET 270 HG3 -0.06 -0.12 0.00 -0.04 2.56 2.33 1iylA1 MET 270 HE3 -0.10 -0.03 -0.27 -0.04 2.10 1.66 1iylA1 THR 271 H -0.05 0.10 0.18 -0.55 8.28 7.96 1iylA1 THR 271 HA -0.05 0.33 0.79 -0.75 4.39 4.70 1iylA1 THR 271 HB -0.03 -0.00 0.13 -0.04 4.32 4.37 1iylA1 THR 271 HG23 -0.04 0.08 -0.24 -0.04 1.22 0.98 1iylA1 GLY 272 H -0.02 0.26 0.13 -0.55 8.43 8.25 1iylA1 GLY 272 HA2 -0.01 0.10 0.34 -0.51 4.01 3.93 1iylA1 GLY 272 HA3 -0.01 0.09 0.35 -0.51 4.01 3.93 1iylA1 LYS 273 H -0.02 0.03 -0.66 -0.55 8.42 7.21 1iylA1 LYS 273 HA -0.01 0.18 0.64 -0.75 4.32 4.38 1iylA1 LYS 273 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 1iylA1 LYS 273 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.75 1iylA1 LYS 273 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 1iylA1 LYS 273 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 1iylA1 LYS 273 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 1iylA1 LYS 273 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 1iylA1 LYS 273 HE2 -0.01 -0.18 -0.06 -0.04 2.99 2.69 1iylA1 LYS 273 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.97 1iylA1 ASP 274 H -0.02 0.45 -0.10 -0.55 8.40 8.18 1iylA1 ASP 274 HA -0.02 0.15 0.64 -0.75 4.63 4.64 1iylA1 ASP 274 HB2 -0.04 0.07 0.04 -0.04 2.71 2.73 1iylA1 ASP 274 HB3 -0.04 -0.02 0.11 -0.04 2.70 2.70 1iylA1 VAL 275 H 0.00 0.22 -0.42 -0.55 8.24 7.50 1iylA1 VAL 275 HA 0.11 0.06 0.25 -0.75 4.13 3.79 1iylA1 VAL 275 HB 0.04 0.06 0.09 -0.04 2.12 2.27 1iylA1 VAL 275 HG13 0.17 0.02 -0.19 -0.04 0.97 0.93 1iylA1 VAL 275 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 1iylA1 SER 276 H 0.00 0.18 -0.13 -0.55 8.46 7.97 1iylA1 SER 276 HA -0.06 0.02 0.28 -0.75 4.49 3.98 1iylA1 SER 276 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.90 1iylA1 SER 276 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.87 1iylA1 THR 277 H -0.03 0.09 -0.38 -0.55 8.28 7.42 1iylA1 THR 277 HA -0.05 0.04 0.36 -0.75 4.39 3.99 1iylA1 THR 277 HB -0.03 0.04 0.17 -0.04 4.32 4.47 1iylA1 THR 277 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.07 1iylA1 VAL 278 H -0.05 0.55 0.09 -0.55 8.24 8.28 1iylA1 VAL 278 HA -0.09 -0.05 0.27 -0.75 4.13 3.51 1iylA1 VAL 278 HB -0.01 0.07 0.03 -0.04 2.12 2.16 1iylA1 VAL 278 HG13 -0.55 -0.01 -0.24 -0.04 0.97 0.13 1iylA1 VAL 278 HG23 -0.13 0.03 0.01 -0.04 0.95 0.82 1iylA1 LEU 279 H -0.17 0.75 -0.28 -0.55 8.37 8.12 1iylA1 LEU 279 HA -0.74 -0.04 0.36 -0.75 4.35 3.17 1iylA1 LEU 279 HB2 -0.46 -0.05 -0.04 -0.04 1.64 1.06 1iylA1 LEU 279 HB3 -0.32 0.19 0.02 -0.04 1.64 1.49 1iylA1 LEU 279 HG -0.80 0.01 -0.14 -0.04 1.64 0.66 1iylA1 LEU 279 HD13 -0.67 -0.03 0.00 -0.04 0.93 0.20 1iylA1 LEU 279 HD23 -0.24 0.02 -0.17 -0.04 0.89 0.46 1iylA1 SER 280 H -0.17 0.64 -0.10 -0.55 8.46 8.28 1iylA1 SER 280 HA -0.16 0.00 0.42 -0.75 4.49 4.00 1iylA1 SER 280 HB2 -0.05 0.08 0.14 -0.04 3.95 4.08 1iylA1 SER 280 HB3 -0.04 -0.06 0.00 -0.04 3.93 3.79 1iylA1 LEU 281 H -0.04 0.35 -0.10 -0.55 8.37 8.04 1iylA1 LEU 281 HA 0.08 0.02 0.37 -0.75 4.35 4.06 1iylA1 LEU 281 HB2 0.04 0.01 -0.02 -0.04 1.64 1.63 1iylA1 LEU 281 HB3 0.02 0.10 0.06 -0.04 1.64 1.77 1iylA1 LEU 281 HG 0.13 -0.02 -0.45 -0.04 1.64 1.25 1iylA1 LEU 281 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.89 1iylA1 LEU 281 HD23 0.11 0.03 -0.43 -0.04 0.89 0.56 1iylA1 LEU 282 H 0.00 0.74 -0.18 -0.55 8.37 8.38 1iylA1 LEU 282 HA 0.18 -0.03 0.40 -0.75 4.35 4.15 1iylA1 LEU 282 HB2 0.09 -0.01 0.01 -0.04 1.64 1.69 1iylA1 LEU 282 HB3 -0.04 0.19 0.17 -0.04 1.64 1.93 1iylA1 LEU 282 HG 0.06 -0.00 -0.19 -0.04 1.64 1.46 1iylA1 LEU 282 HD13 0.24 -0.03 0.02 -0.04 0.93 1.12 1iylA1 LEU 282 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 1iylA1 TYR 283 H 0.21 0.70 0.01 -0.55 8.29 8.66 1iylA1 TYR 283 HA -0.05 -0.02 0.39 -0.75 4.56 4.14 1iylA1 TYR 283 HB2 -0.07 0.10 0.22 -0.04 3.06 3.28 1iylA1 TYR 283 HB3 -0.04 -0.03 -0.02 -0.04 2.98 2.86 1iylA1 TYR 283 HD2 -0.09 0.01 0.05 -0.04 7.15 7.09 1iylA1 TYR 283 HE2 -0.02 -0.08 0.03 -0.04 6.85 6.73 1iylA1 LYS 284 H 0.09 0.37 -0.60 -0.55 8.42 7.72 1iylA1 LYS 284 HA 0.00 0.12 0.77 -0.75 4.32 4.46 1iylA1 LYS 284 HB2 0.09 0.04 0.05 -0.04 1.87 2.00 1iylA1 LYS 284 HB3 0.11 0.07 0.07 -0.04 1.79 2.00 1iylA1 LYS 284 HG2 0.29 -0.03 0.01 -0.04 1.46 1.68 1iylA1 LYS 284 HG3 0.11 -0.00 0.09 -0.04 1.46 1.61 1iylA1 LYS 284 HD2 0.10 0.00 -0.01 -0.04 1.69 1.74 1iylA1 LYS 284 HD3 0.19 -0.02 -0.00 -0.04 1.68 1.81 1iylA1 LYS 284 HE2 0.09 -0.03 0.00 -0.04 2.99 3.01 1iylA1 LYS 284 HE3 0.21 -0.02 0.01 -0.04 2.99 3.15 1iylA1 TYR 285 H 0.04 0.39 -0.00 -0.55 8.29 8.18 1iylA1 TYR 285 HA -0.84 0.05 0.63 -0.75 4.56 3.64 1iylA1 TYR 285 HB2 -0.12 -0.02 0.17 -0.04 3.06 3.04 1iylA1 TYR 285 HB3 -0.07 0.13 0.32 -0.04 2.98 3.32 1iylA1 TYR 285 HD2 -0.19 0.09 0.12 -0.04 7.15 7.13 1iylA1 TYR 285 HE2 0.14 -0.01 -0.01 -0.04 6.85 6.93 1iylA1 GLN 286 H -0.09 0.59 0.11 -0.55 8.47 8.53 1iylA1 GLN 286 HA -0.62 0.01 0.36 -0.75 4.36 3.36 1iylA1 GLN 286 HB2 -0.13 0.07 -0.13 -0.04 2.15 1.91 1iylA1 GLN 286 HB3 0.05 -0.04 0.09 -0.04 2.02 2.07 1iylA1 GLN 286 HG2 0.11 -0.04 0.09 -0.04 2.40 2.52 1iylA1 GLN 286 HG3 -0.00 0.36 0.04 -0.04 2.39 2.74 1iylA1 GLN 286 HE21 -0.04 0.01 0.14 -0.04 6.97 7.03 1iylA1 GLN 286 HE22 0.01 0.01 0.09 -0.04 7.69 7.75 1iylA1 GLU 287 H -0.29 0.19 -0.73 -0.55 8.60 7.21 1iylA1 GLU 287 HA -0.17 0.02 0.30 -0.75 4.29 3.68 1iylA1 GLU 287 HB2 -0.18 0.15 0.01 -0.04 2.09 2.02 1iylA1 GLU 287 HB3 -0.19 -0.00 -0.09 -0.04 1.99 1.66 1iylA1 GLU 287 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 1iylA1 GLU 287 HG3 -0.09 -0.01 0.05 -0.04 2.34 2.26 1iylA1 ARG 288 H -0.67 0.25 -0.57 -0.55 8.46 6.92 1iylA1 ARG 288 HA -0.24 0.09 0.44 -0.75 4.34 3.88 1iylA1 ARG 288 HB2 -0.29 -0.07 0.11 -0.04 1.90 1.61 1iylA1 ARG 288 HB3 -0.44 -0.01 0.05 -0.04 1.80 1.37 1iylA1 ARG 288 HG2 -1.61 0.10 -0.03 -0.04 1.67 0.09 1iylA1 ARG 288 HG3 -0.92 -0.07 -0.19 -0.04 1.67 0.44 1iylA1 ARG 288 HD2 -0.91 0.13 0.08 -0.04 3.22 2.48 1iylA1 ARG 288 HD3 -0.74 -0.12 -0.02 -0.04 3.22 2.30 1iylA1 PHE 289 H -0.36 0.73 -0.26 -0.55 8.34 7.89 1iylA1 PHE 289 HA -0.06 0.19 0.89 -0.75 4.62 4.88 1iylA1 PHE 289 HB2 -0.08 -0.01 -0.03 -0.04 3.15 2.99 1iylA1 PHE 289 HB3 -0.06 0.16 0.08 -0.04 3.06 3.19 1iylA1 PHE 289 HD2 -0.08 0.14 -0.07 -0.04 7.28 7.22 1iylA1 PHE 289 HE2 -0.11 -0.05 -0.11 -0.04 7.38 7.07 1iylA1 PHE 289 HZ -0.17 -0.12 -0.05 -0.04 7.32 6.94 1iylA1 ASP 290 H 0.12 0.24 0.35 -0.55 8.40 8.56 1iylA1 ASP 290 HA 0.04 0.07 0.66 -0.75 4.63 4.65 1iylA1 ASP 290 HB2 0.04 -0.01 0.12 -0.04 2.71 2.81 1iylA1 ASP 290 HB3 0.06 -0.04 0.12 -0.04 2.70 2.80 1iylA1 ILE 291 H 0.06 0.37 0.08 -0.55 8.25 8.21 1iylA1 ILE 291 HA 0.06 0.33 0.90 -0.75 4.18 4.72 1iylA1 ILE 291 HB 0.01 0.04 -0.13 -0.04 1.89 1.77 1iylA1 ILE 291 HG12 -0.04 -0.06 -0.34 -0.04 1.49 1.01 1iylA1 ILE 291 HG13 0.15 0.10 -0.04 -0.04 1.21 1.38 1iylA1 ILE 291 HG23 -0.09 -0.05 -0.01 -0.04 0.93 0.74 1iylA1 ILE 291 HD13 -0.33 -0.01 -0.13 -0.04 0.88 0.37 1iylA1 VAL 292 H 0.05 0.49 0.22 -0.55 8.24 8.45 1iylA1 VAL 292 HA 0.06 0.20 0.78 -0.75 4.13 4.41 1iylA1 VAL 292 HB 0.01 -0.03 0.16 -0.04 2.12 2.23 1iylA1 VAL 292 HG13 0.09 0.00 -0.27 -0.04 0.97 0.76 1iylA1 VAL 292 HG23 -0.09 0.02 -0.27 -0.04 0.95 0.57 1iylA1 GLN 293 H -0.03 0.25 0.19 -0.55 8.47 8.34 1iylA1 GLN 293 HA -0.06 0.23 1.01 -0.75 4.36 4.78 1iylA1 GLN 293 HB2 -0.06 -0.05 -0.04 -0.04 2.15 1.97 1iylA1 GLN 293 HB3 -0.30 -0.03 0.00 -0.04 2.02 1.65 1iylA1 GLN 293 HG2 -0.59 0.02 -0.07 -0.04 2.40 1.72 1iylA1 GLN 293 HG3 -0.16 0.02 -0.10 -0.04 2.39 2.10 1iylA1 GLN 293 HE21 -0.51 0.04 -0.06 -0.04 6.97 6.40 1iylA1 GLN 293 HE22 -0.95 -0.03 -0.10 -0.04 7.69 6.56 1iylA1 LEU 294 H -0.16 0.79 0.26 -0.55 8.37 8.72 1iylA1 LEU 294 HA -0.06 0.14 0.94 -0.75 4.35 4.61 1iylA1 LEU 294 HB2 -0.08 0.03 -0.05 -0.04 1.64 1.51 1iylA1 LEU 294 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 1iylA1 LEU 294 HG -0.22 0.03 -0.03 -0.04 1.64 1.37 1iylA1 LEU 294 HD13 -0.22 0.02 -0.30 -0.04 0.93 0.38 1iylA1 LEU 294 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 1iylA1 PHE 295 H 0.59 0.17 0.07 -0.55 8.34 8.62 1iylA1 PHE 295 HA 0.17 0.15 0.75 -0.75 4.62 4.93 1iylA1 PHE 295 HB2 0.11 0.02 0.03 -0.04 3.15 3.27 1iylA1 PHE 295 HB3 0.31 -0.16 0.11 -0.04 3.06 3.28 1iylA1 PHE 295 HD2 0.27 -0.01 -0.11 -0.04 7.28 7.39 1iylA1 PHE 295 HE2 -0.16 0.06 -0.08 -0.04 7.38 7.15 1iylA1 PHE 295 HZ -0.30 0.02 -0.07 -0.04 7.32 6.93 1iylA1 THR 296 H 0.29 0.06 0.17 -0.55 8.28 8.25 1iylA1 THR 296 HA 0.11 0.26 0.70 -0.75 4.39 4.71 1iylA1 THR 296 HB 0.09 -0.08 0.19 -0.04 4.32 4.48 1iylA1 THR 296 HG23 0.09 0.06 -0.00 -0.04 1.22 1.33 1iylA1 GLU 297 H 0.07 0.20 0.14 -0.55 8.60 8.46 1iylA1 GLU 297 HA 0.11 0.14 0.46 -0.75 4.29 4.24 1iylA1 GLU 297 HB2 0.04 0.00 0.14 -0.04 2.09 2.24 1iylA1 GLU 297 HB3 0.05 0.03 -0.01 -0.04 1.99 2.02 1iylA1 GLU 297 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1iylA1 GLU 297 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 1iylA1 GLU 298 H 0.09 0.10 -0.01 -0.55 8.60 8.24 1iylA1 GLU 298 HA 0.09 0.11 0.40 -0.75 4.29 4.14 1iylA1 GLU 298 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 1iylA1 GLU 298 HB3 0.08 0.02 0.03 -0.04 1.99 2.07 1iylA1 GLU 298 HG2 0.06 0.05 -0.01 -0.04 2.34 2.39 1iylA1 GLU 298 HG3 0.06 0.00 0.08 -0.04 2.34 2.44 1iylA1 GLU 299 H 0.20 -0.06 -0.47 -0.55 8.60 7.73 1iylA1 GLU 299 HA 0.20 0.18 0.46 -0.75 4.29 4.37 1iylA1 GLU 299 HB2 0.34 -0.28 0.17 -0.04 2.09 2.27 1iylA1 GLU 299 HB3 0.65 0.07 -0.01 -0.04 1.99 2.67 1iylA1 GLU 299 HG2 0.31 0.13 0.04 -0.04 2.34 2.78 1iylA1 GLU 299 HG3 0.18 0.00 0.03 -0.04 2.34 2.51 1iylA1 PHE 300 H 0.51 0.41 -0.02 -0.55 8.34 8.68 1iylA1 PHE 300 HA 0.08 0.03 0.27 -0.75 4.62 4.25 1iylA1 PHE 300 HB2 0.04 0.09 0.05 -0.04 3.15 3.30 1iylA1 PHE 300 HB3 0.01 -0.01 -0.00 -0.04 3.06 3.02 1iylA1 PHE 300 HD2 -0.86 -0.03 -0.10 -0.04 7.28 6.24 1iylA1 PHE 300 HE2 -0.46 -0.01 -0.16 -0.04 7.38 6.71 1iylA1 PHE 300 HZ -0.21 0.01 -0.21 -0.04 7.32 6.87 1iylA1 LYS 301 H 0.22 0.39 -0.40 -0.55 8.42 8.08 1iylA1 LYS 301 HA 0.01 -0.06 0.24 -0.75 4.32 3.75 1iylA1 LYS 301 HB2 0.09 0.02 0.09 -0.04 1.87 2.03 1iylA1 LYS 301 HB3 0.11 0.18 0.07 -0.04 1.79 2.11 1iylA1 LYS 301 HG2 0.05 0.09 -0.23 -0.04 1.46 1.33 1iylA1 LYS 301 HG3 0.03 -0.11 -0.01 -0.04 1.46 1.32 1iylA1 LYS 301 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1iylA1 LYS 301 HD3 0.06 0.09 0.01 -0.04 1.68 1.79 1iylA1 LYS 301 HE2 0.01 -0.09 0.03 -0.04 2.99 2.91 1iylA1 LYS 301 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 1iylA1 HIS 302 H 0.20 0.39 -0.18 -0.55 8.41 8.27 1iylA1 HIS 302 HA 0.03 0.10 0.26 -0.75 4.63 4.27 1iylA1 HIS 302 HB2 -0.07 0.03 0.18 -0.04 3.26 3.36 1iylA1 HIS 302 HB3 -0.19 0.13 0.26 -0.04 3.20 3.35 1iylA1 HIS 302 HD2 -1.92 -0.04 -0.08 -0.04 6.97 4.87 1iylA1 HIS 302 HE1 -0.21 0.02 -0.09 -0.04 7.75 7.42 1iylA1 TRP 303 H 0.27 0.47 -0.08 -0.55 7.97 8.07 1iylA1 TRP 303 HA 0.21 0.06 0.32 -0.75 4.62 4.45 1iylA1 TRP 303 HB2 0.23 0.01 0.01 -0.04 3.23 3.43 1iylA1 TRP 303 HB3 0.39 -0.05 -0.04 -0.04 3.23 3.49 1iylA1 TRP 303 HD1 0.54 -0.12 -0.17 -0.04 7.22 7.43 1iylA1 TRP 303 HE1 0.17 0.04 -0.03 -0.04 10.20 10.34 1iylA1 TRP 303 HE3 -0.57 -0.03 -0.02 -0.04 7.59 6.93 1iylA1 TRP 303 HZ2 -0.02 0.04 -0.01 -0.04 7.44 7.41 1iylA1 TRP 303 HZ3 -1.92 -0.09 -0.10 -0.04 7.13 4.99 1iylA1 TRP 303 HH2 -0.39 0.15 0.09 -0.04 7.19 7.00 1iylA1 MET 304 H 0.08 0.44 -0.32 -0.55 8.47 8.12 1iylA1 MET 304 HA 0.24 0.13 0.78 -0.75 4.52 4.91 1iylA1 MET 304 HB2 -0.28 0.01 -0.09 -0.04 2.15 1.75 1iylA1 MET 304 HB3 -0.12 -0.08 -0.09 -0.04 2.03 1.70 1iylA1 MET 304 HG2 -0.69 0.06 -0.19 -0.04 2.63 1.76 1iylA1 MET 304 HG3 -1.59 -0.10 -0.18 -0.04 2.56 0.65 1iylA1 MET 304 HE3 -0.07 -0.03 -0.21 -0.04 2.10 1.76 1iylA1 LEU 305 H 0.04 0.75 0.11 -0.55 8.37 8.73 1iylA1 LEU 305 HA -0.04 0.15 0.88 -0.75 4.35 4.59 1iylA1 LEU 305 HB2 0.01 0.20 -0.01 -0.04 1.64 1.79 1iylA1 LEU 305 HB3 -0.02 -0.11 -0.08 -0.04 1.64 1.38 1iylA1 LEU 305 HG -0.06 -0.07 -0.29 -0.04 1.64 1.18 1iylA1 LEU 305 HD13 -0.01 -0.07 -0.11 -0.04 0.93 0.69 1iylA1 LEU 305 HD23 -0.05 -0.02 -0.23 -0.04 0.89 0.55 1iylA1 GLY 306 H 0.05 0.55 0.14 -0.55 8.43 8.63 1iylA1 GLY 306 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1iylA1 GLY 306 HA3 -0.08 0.12 0.80 -0.51 4.01 4.34 1iylA1 HIS 307 H 0.15 0.09 0.11 -0.55 8.41 8.21 1iylA1 HIS 307 HA 0.15 0.06 0.32 -0.75 4.63 4.41 1iylA1 HIS 307 HB2 0.05 -0.01 0.09 -0.04 3.26 3.35 1iylA1 HIS 307 HB3 0.02 0.01 0.06 -0.04 3.20 3.24 1iylA1 HIS 307 HD2 0.02 -0.00 -0.05 -0.04 6.97 6.90 1iylA1 HIS 307 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.71 1iylA1 ASP 308 H 0.00 0.25 -0.43 -0.55 8.40 7.68 1iylA1 ASP 308 HA -0.04 0.10 0.44 -0.75 4.63 4.38 1iylA1 ASP 308 HB2 -0.27 0.13 0.03 -0.04 2.71 2.56 1iylA1 ASP 308 HB3 -0.29 0.01 -0.16 -0.04 2.70 2.22 1iylA1 GLU 309 H -0.03 0.09 0.10 -0.55 8.60 8.21 1iylA1 GLU 309 HA -0.04 0.26 0.45 -0.75 4.29 4.21 1iylA1 GLU 309 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.03 1iylA1 GLU 309 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1iylA1 GLU 309 HG2 -0.03 -0.04 0.18 -0.04 2.34 2.41 1iylA1 GLU 309 HG3 -0.02 0.04 0.02 -0.04 2.34 2.33 1iylA1 ASN 310 H -0.04 0.06 -0.03 -0.55 8.53 7.97 1iylA1 ASN 310 HA -0.03 0.06 0.33 -0.75 4.76 4.37 1iylA1 ASN 310 HB2 -0.04 -0.07 0.11 -0.04 2.88 2.84 1iylA1 ASN 310 HB3 -0.04 0.05 -0.03 -0.04 2.79 2.73 1iylA1 ASN 310 HD21 -0.01 0.01 0.03 -0.04 7.03 7.01 1iylA1 ASN 310 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.69 1iylA1 SER 311 H -0.04 0.16 -1.59 -0.55 8.46 6.44 1iylA1 SER 311 HA -0.02 0.04 0.57 -0.75 4.49 4.33 1iylA1 SER 311 HB2 -0.04 -0.04 -0.04 -0.04 3.95 3.79 1iylA1 SER 311 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.89 1iylA1 ASP 312 H -0.02 0.06 0.07 -0.55 8.40 7.96 1iylA1 ASP 312 HA -0.05 0.06 0.45 -0.75 4.63 4.34 1iylA1 ASP 312 HB2 -0.01 -0.08 0.13 -0.04 2.71 2.71 1iylA1 ASP 312 HB3 -0.02 0.08 -0.13 -0.04 2.70 2.59 1iylA1 SER 313 H -0.09 0.21 0.31 -0.55 8.46 8.34 1iylA1 SER 313 HA -0.10 0.03 0.77 -0.75 4.49 4.44 1iylA1 SER 313 HB2 -0.16 -0.00 0.24 -0.04 3.95 3.98 1iylA1 SER 313 HB3 -0.17 0.24 0.23 -0.04 3.93 4.19 1iylA1 ASN 314 H -0.11 0.11 0.19 -0.55 8.53 8.17 1iylA1 ASN 314 HA -0.14 0.25 0.72 -0.75 4.76 4.84 1iylA1 ASN 314 HB2 -0.05 -0.07 0.11 -0.04 2.88 2.83 1iylA1 ASN 314 HB3 -0.05 0.01 0.10 -0.04 2.79 2.81 1iylA1 ASN 314 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 1iylA1 ASN 314 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 1iylA1 VAL 315 H -0.28 -0.06 -0.15 -0.55 8.24 7.20 1iylA1 VAL 315 HA -0.14 0.25 0.87 -0.75 4.13 4.36 1iylA1 VAL 315 HB -0.70 -0.06 0.16 -0.04 2.12 1.47 1iylA1 VAL 315 HG13 -0.70 0.05 -0.06 -0.04 0.97 0.22 1iylA1 VAL 315 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.81 1iylA1 VAL 316 H -0.62 0.02 0.03 -0.55 8.24 7.12 1iylA1 VAL 316 HA -0.25 0.22 1.06 -0.75 4.13 4.41 1iylA1 VAL 316 HB -0.88 -0.06 -0.06 -0.04 2.12 1.08 1iylA1 VAL 316 HG13 -0.35 -0.01 -0.23 -0.04 0.97 0.33 1iylA1 VAL 316 HG23 0.20 0.06 -0.16 -0.04 0.95 1.01 1iylA1 LYS 317 H -0.17 0.65 0.37 -0.55 8.42 8.71 1iylA1 LYS 317 HA -0.16 0.17 0.97 -0.75 4.32 4.56 1iylA1 LYS 317 HB2 -0.74 -0.02 0.09 -0.04 1.87 1.15 1iylA1 LYS 317 HB3 0.05 -0.01 -0.02 -0.04 1.79 1.77 1iylA1 LYS 317 HG2 -0.31 -0.00 -0.31 -0.04 1.46 0.80 1iylA1 LYS 317 HG3 -0.38 -0.00 -0.14 -0.04 1.46 0.89 1iylA1 LYS 317 HD2 -0.28 -0.04 -0.05 -0.04 1.69 1.27 1iylA1 LYS 317 HD3 -0.28 0.13 -0.14 -0.04 1.68 1.35 1iylA1 LYS 317 HE2 -0.58 -0.00 -0.31 -0.04 2.99 2.06 1iylA1 LYS 317 HE3 -2.35 -0.01 -0.13 -0.04 2.99 0.45 1iylA1 SER 318 H -0.12 0.24 0.27 -0.55 8.46 8.30 1iylA1 SER 318 HA 0.12 0.24 1.19 -0.75 4.49 5.28 1iylA1 SER 318 HB2 -0.04 -0.04 0.05 -0.04 3.95 3.88 1iylA1 SER 318 HB3 0.11 -0.05 0.05 -0.04 3.93 4.00 1iylA1 TYR 319 H 0.03 0.63 0.40 -0.55 8.29 8.80 1iylA1 TYR 319 HA -0.10 0.07 0.83 -0.75 4.56 4.60 1iylA1 TYR 319 HB2 -1.04 -0.05 -0.08 -0.04 3.06 1.86 1iylA1 TYR 319 HB3 -0.29 0.06 -0.11 -0.04 2.98 2.60 1iylA1 TYR 319 HD2 0.00 -0.08 -0.52 -0.04 7.15 6.51 1iylA1 TYR 319 HE2 0.12 0.00 -0.14 -0.04 6.85 6.79 1iylA1 VAL 320 H 0.01 0.84 0.31 -0.55 8.24 8.84 1iylA1 VAL 320 HA 0.05 0.20 1.13 -0.75 4.13 4.76 1iylA1 VAL 320 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1iylA1 VAL 320 HG13 -0.02 -0.04 -0.16 -0.04 0.97 0.71 1iylA1 VAL 320 HG23 -0.01 0.05 -0.14 -0.04 0.95 0.81 1iylA1 VAL 321 H 0.06 0.44 0.30 -0.55 8.24 8.49 1iylA1 VAL 321 HA 0.05 0.39 0.89 -0.75 4.13 4.71 1iylA1 VAL 321 HB 0.07 -0.24 0.10 -0.04 2.12 2.01 1iylA1 VAL 321 HG13 0.06 0.05 -0.17 -0.04 0.97 0.86 1iylA1 VAL 321 HG23 0.07 0.00 -0.30 -0.04 0.95 0.69 1iylA1 GLU 322 H 0.04 0.85 0.31 -0.55 8.60 9.25 1iylA1 GLU 322 HA 0.03 0.22 0.86 -0.75 4.29 4.64 1iylA1 GLU 322 HB2 0.02 0.06 -0.08 -0.04 2.09 2.05 1iylA1 GLU 322 HB3 0.02 -0.11 -0.24 -0.04 1.99 1.63 1iylA1 GLU 322 HG2 0.02 -0.06 -0.23 -0.04 2.34 2.02 1iylA1 GLU 322 HG3 0.03 0.31 0.02 -0.04 2.34 2.66 1iylA1 ASP 323 H 0.03 0.24 0.24 -0.55 8.40 8.36 1iylA1 ASP 323 HA 0.03 0.27 0.74 -0.75 4.63 4.91 1iylA1 ASP 323 HB2 0.02 -0.14 0.24 -0.04 2.71 2.79 1iylA1 ASP 323 HB3 0.03 0.10 0.07 -0.04 2.70 2.86 1iylA1 GLU 324 H 0.02 0.17 0.16 -0.55 8.60 8.41 1iylA1 GLU 324 HA 0.02 0.18 0.47 -0.75 4.29 4.20 1iylA1 GLU 324 HB2 0.01 -0.01 0.05 -0.04 2.09 2.11 1iylA1 GLU 324 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1iylA1 GLU 324 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1iylA1 GLU 324 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 1iylA1 ASN 325 H 0.01 -0.06 -0.24 -0.55 8.53 7.70 1iylA1 ASN 325 HA 0.01 0.25 0.71 -0.75 4.76 4.98 1iylA1 ASN 325 HB2 0.01 -0.06 -0.04 -0.04 2.88 2.75 1iylA1 ASN 325 HB3 0.01 0.08 0.08 -0.04 2.79 2.91 1iylA1 ASN 325 HD21 0.01 0.04 -0.01 -0.04 7.03 7.04 1iylA1 ASN 325 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1iylA1 GLY 326 H 0.01 0.18 -0.38 -0.55 8.43 7.70 1iylA1 GLY 326 HA2 0.01 0.09 0.20 -0.51 4.01 3.79 1iylA1 GLY 326 HA3 0.01 0.18 0.57 -0.51 4.01 4.26 1iylA1 ILE 327 H 0.02 -0.13 -0.00 -0.55 8.25 7.59 1iylA1 ILE 327 HA 0.01 0.24 0.91 -0.75 4.18 4.59 1iylA1 ILE 327 HB 0.02 -0.13 0.01 -0.04 1.89 1.75 1iylA1 ILE 327 HG12 0.01 0.09 -0.12 -0.04 1.49 1.42 1iylA1 ILE 327 HG13 0.01 -0.00 -0.50 -0.04 1.21 0.67 1iylA1 ILE 327 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 1iylA1 ILE 327 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1iylA1 ILE 328 H 0.02 0.16 0.15 -0.55 8.25 8.03 1iylA1 ILE 328 HA 0.03 0.32 0.73 -0.75 4.18 4.50 1iylA1 ILE 328 HB 0.01 -0.05 0.16 -0.04 1.89 1.97 1iylA1 ILE 328 HG12 0.01 0.07 -0.06 -0.04 1.49 1.47 1iylA1 ILE 328 HG13 0.01 -0.02 0.04 -0.04 1.21 1.19 1iylA1 ILE 328 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.82 1iylA1 ILE 328 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 1iylA1 THR 329 H 0.06 0.46 0.40 -0.55 8.28 8.64 1iylA1 THR 329 HA 0.07 0.22 1.01 -0.75 4.39 4.93 1iylA1 THR 329 HB 0.07 -0.11 0.06 -0.04 4.32 4.30 1iylA1 THR 329 HG23 0.04 0.04 -0.13 -0.04 1.22 1.13 1iylA1 ASP 330 H 0.09 0.25 0.32 -0.55 8.40 8.50 1iylA1 ASP 330 HA 0.13 0.26 0.91 -0.75 4.63 5.17 1iylA1 ASP 330 HB2 0.10 -0.00 -0.03 -0.04 2.71 2.74 1iylA1 ASP 330 HB3 0.12 0.07 0.15 -0.04 2.70 2.99 1iylA1 TYR 331 H 0.17 0.51 0.34 -0.55 8.29 8.75 1iylA1 TYR 331 HA -0.13 0.18 0.61 -0.75 4.56 4.46 1iylA1 TYR 331 HB2 -0.01 0.07 0.27 -0.04 3.06 3.35 1iylA1 TYR 331 HB3 0.05 -0.13 -0.52 -0.04 2.98 2.33 1iylA1 TYR 331 HD2 0.05 0.08 -0.12 -0.04 7.15 7.11 1iylA1 TYR 331 HE2 0.13 0.02 -0.28 -0.04 6.85 6.68 1iylA1 PHE 332 H -0.39 0.57 0.38 -0.55 8.34 8.34 1iylA1 PHE 332 HA -0.36 0.10 0.81 -0.75 4.62 4.42 1iylA1 PHE 332 HB2 0.03 0.10 0.10 -0.04 3.15 3.34 1iylA1 PHE 332 HB3 -0.08 -0.02 -0.07 -0.04 3.06 2.84 1iylA1 PHE 332 HD2 0.05 0.01 -0.39 -0.04 7.28 6.91 1iylA1 PHE 332 HE2 -0.07 0.02 -0.17 -0.04 7.38 7.12 1iylA1 PHE 332 HZ -0.22 0.03 -0.26 -0.04 7.32 6.83 1iylA1 SER 333 H 0.30 0.55 0.37 -0.55 8.46 9.14 1iylA1 SER 333 HA 0.20 0.28 0.88 -0.75 4.49 5.09 1iylA1 SER 333 HB2 0.36 0.06 0.14 -0.04 3.95 4.48 1iylA1 SER 333 HB3 0.31 -0.05 0.06 -0.04 3.93 4.20 1iylA1 TYR 334 H 0.04 0.61 0.39 -0.55 8.29 8.78 1iylA1 TYR 334 HA 0.32 0.00 0.63 -0.75 4.56 4.76 1iylA1 TYR 334 HB2 -0.06 0.08 -0.14 -0.04 3.06 2.89 1iylA1 TYR 334 HB3 0.33 0.01 0.02 -0.04 2.98 3.29 1iylA1 TYR 334 HD2 0.15 0.01 -0.39 -0.04 7.15 6.88 1iylA1 TYR 334 HE2 0.13 0.01 -0.14 -0.04 6.85 6.80 1iylA1 TYR 335 H 0.05 0.48 0.32 -0.55 8.29 8.59 1iylA1 TYR 335 HA -0.05 0.33 1.24 -0.75 4.56 5.32 1iylA1 TYR 335 HB2 -0.16 0.04 0.03 -0.04 3.06 2.93 1iylA1 TYR 335 HB3 -0.05 -0.04 -0.06 -0.04 2.98 2.80 1iylA1 TYR 335 HD2 -0.04 0.04 -0.22 -0.04 7.15 6.89 1iylA1 TYR 335 HE2 -0.29 0.02 -0.18 -0.04 6.85 6.36 1iylA1 LEU 336 H 0.08 0.59 0.37 -0.55 8.37 8.86 1iylA1 LEU 336 HA -0.01 0.26 1.11 -0.75 4.35 4.96 1iylA1 LEU 336 HB2 -0.04 0.07 0.29 -0.04 1.64 1.92 1iylA1 LEU 336 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.63 1iylA1 LEU 336 HG 0.00 -0.05 -0.17 -0.04 1.64 1.38 1iylA1 LEU 336 HD13 -0.26 0.02 -0.07 -0.04 0.93 0.58 1iylA1 LEU 336 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.70 1iylA1 LEU 337 H 0.02 0.43 0.06 -0.55 8.37 8.33 1iylA1 LEU 337 HA -0.20 0.11 0.60 -0.75 4.35 4.11 1iylA1 LEU 337 HB2 -0.02 0.04 -0.22 -0.04 1.64 1.40 1iylA1 LEU 337 HB3 0.06 -0.05 0.04 -0.04 1.64 1.64 1iylA1 LEU 337 HG -0.27 0.04 -0.12 -0.04 1.64 1.25 1iylA1 LEU 337 HD13 -1.12 0.01 -0.07 -0.04 0.93 -0.30 1iylA1 LEU 337 HD23 -0.46 -0.02 -0.08 -0.04 0.89 0.30 1iylA1 PRO 338 HA -0.13 0.07 0.62 -0.51 4.44 4.48 1iylA1 PRO 338 HB2 -0.01 0.11 0.11 -0.04 2.28 2.45 1iylA1 PRO 338 HB3 -0.05 -0.08 0.16 -0.04 2.02 2.01 1iylA1 PRO 338 HG2 -0.05 0.05 0.05 -0.04 2.03 2.04 1iylA1 PRO 338 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 1iylA1 PRO 338 HD2 -0.13 0.15 0.16 -0.04 3.68 3.82 1iylA1 PRO 338 HD3 -0.07 0.13 0.09 -0.04 3.65 3.76 1iylA1 PHE 339 H 0.08 0.48 0.36 -0.55 8.34 8.71 1iylA1 PHE 339 HA -0.07 0.32 0.92 -0.75 4.62 5.04 1iylA1 PHE 339 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.14 1iylA1 PHE 339 HB3 0.23 0.01 0.01 -0.04 3.06 3.27 1iylA1 PHE 339 HD2 -0.31 0.07 -0.24 -0.04 7.28 6.76 1iylA1 PHE 339 HE2 -0.84 0.01 -0.16 -0.04 7.38 6.35 1iylA1 PHE 339 HZ -0.45 -0.02 -0.14 -0.04 7.32 6.66 1iylA1 THR 340 H 0.25 0.06 0.30 -0.55 8.28 8.34 1iylA1 THR 340 HA 0.09 0.25 0.86 -0.75 4.39 4.85 1iylA1 THR 340 HB 0.14 0.00 0.10 -0.04 4.32 4.52 1iylA1 THR 340 HG23 0.07 -0.00 -0.30 -0.04 1.22 0.95 1iylA1 VAL 341 H 0.01 0.11 -0.20 -0.55 8.24 7.61 1iylA1 VAL 341 HA -0.33 0.22 0.81 -0.75 4.13 4.07 1iylA1 VAL 341 HB -0.02 0.10 0.07 -0.04 2.12 2.23 1iylA1 VAL 341 HG13 -0.14 0.00 -0.14 -0.04 0.97 0.65 1iylA1 VAL 341 HG23 -0.01 -0.03 -0.24 -0.04 0.95 0.63 1iylA1 LEU 342 H -0.26 0.39 0.13 -0.55 8.37 8.08 1iylA1 LEU 342 HA -0.06 0.12 0.42 -0.75 4.35 4.07 1iylA1 LEU 342 HB2 -0.15 -0.01 0.23 -0.04 1.64 1.67 1iylA1 LEU 342 HB3 -0.08 -0.00 0.13 -0.04 1.64 1.65 1iylA1 LEU 342 HG -0.15 0.09 -0.17 -0.04 1.64 1.38 1iylA1 LEU 342 HD13 -0.12 -0.00 -0.07 -0.04 0.93 0.70 1iylA1 LEU 342 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1iylA1 ASP 343 H -0.10 0.12 0.10 -0.55 8.40 7.98 1iylA1 ASP 343 HA -0.06 0.09 0.35 -0.75 4.63 4.26 1iylA1 ASP 343 HB2 -0.08 0.02 0.21 -0.04 2.71 2.82 1iylA1 ASP 343 HB3 -0.05 -0.01 0.15 -0.04 2.70 2.75 1iylA1 ASN 344 H -0.07 1.04 0.42 -0.55 8.53 9.38 1iylA1 ASN 344 HA -0.08 0.11 0.91 -0.75 4.76 4.94 1iylA1 ASN 344 HB2 -0.09 -0.04 -0.25 -0.04 2.88 2.47 1iylA1 ASN 344 HB3 -0.06 0.31 0.10 -0.04 2.79 3.11 1iylA1 ASN 344 HD21 -0.05 0.05 -0.19 -0.04 7.03 6.79 1iylA1 ASN 344 HD22 -0.09 0.06 -0.11 -0.04 7.74 7.57 1iylA1 ALA 345 H -0.09 0.15 0.12 -0.55 8.40 8.03 1iylA1 ALA 345 HA -0.07 0.23 0.72 -0.75 4.34 4.47 1iylA1 ALA 345 HB3 -0.06 -0.00 0.08 -0.04 1.41 1.39 1iylA1 GLN 346 H -0.19 -0.00 -0.23 -0.55 8.47 7.50 1iylA1 GLN 346 HA -0.22 0.21 0.91 -0.75 4.36 4.50 1iylA1 GLN 346 HB2 -0.37 -0.05 0.07 -0.04 2.15 1.75 1iylA1 GLN 346 HB3 -1.48 -0.01 0.05 -0.04 2.02 0.55 1iylA1 GLN 346 HG2 -0.41 -0.03 -0.02 -0.04 2.40 1.91 1iylA1 GLN 346 HG3 -0.28 0.04 0.04 -0.04 2.39 2.15 1iylA1 GLN 346 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.83 1iylA1 GLN 346 HE22 -0.08 0.00 -0.00 -0.04 7.69 7.57 1iylA1 HIS 347 H -0.29 0.09 0.11 -0.55 8.41 7.78 1iylA1 HIS 347 HA -0.02 0.27 0.98 -0.75 4.63 5.10 1iylA1 HIS 347 HB2 -0.03 -0.07 -0.01 -0.04 3.26 3.11 1iylA1 HIS 347 HB3 -0.02 0.07 0.11 -0.04 3.20 3.32 1iylA1 HIS 347 HD2 -0.06 0.02 0.00 -0.04 6.97 6.89 1iylA1 HIS 347 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.65 1iylA1 ASP 348 H 0.08 0.16 0.13 -0.55 8.40 8.23 1iylA1 ASP 348 HA 0.02 0.26 0.84 -0.75 4.63 4.99 1iylA1 ASP 348 HB2 0.03 -0.05 0.29 -0.04 2.71 2.94 1iylA1 ASP 348 HB3 0.01 0.26 0.16 -0.04 2.70 3.09 1iylA1 GLU 349 H 0.06 0.15 -0.02 -0.55 8.60 8.24 1iylA1 GLU 349 HA 0.06 0.32 0.72 -0.75 4.29 4.64 1iylA1 GLU 349 HB2 0.03 0.08 -0.17 -0.04 2.09 1.99 1iylA1 GLU 349 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 1iylA1 GLU 349 HG2 0.01 -0.05 -0.14 -0.04 2.34 2.12 1iylA1 GLU 349 HG3 0.03 0.15 0.07 -0.04 2.34 2.55 1iylA1 LEU 350 H 0.08 0.45 0.08 -0.55 8.37 8.43 1iylA1 LEU 350 HA -0.05 0.15 0.85 -0.75 4.35 4.54 1iylA1 LEU 350 HB2 0.09 0.00 -0.09 -0.04 1.64 1.60 1iylA1 LEU 350 HB3 0.16 -0.09 0.07 -0.04 1.64 1.74 1iylA1 LEU 350 HG -0.11 0.10 -0.22 -0.04 1.64 1.37 1iylA1 LEU 350 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.71 1iylA1 LEU 350 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.61 1iylA1 GLY 351 H -0.08 0.21 0.19 -0.55 8.43 8.21 1iylA1 GLY 351 HA2 -0.06 0.07 0.52 -0.51 4.01 4.04 1iylA1 GLY 351 HA3 -0.07 0.34 0.31 -0.51 4.01 4.08 1iylA1 ILE 352 H -0.13 0.23 0.17 -0.55 8.25 7.98 1iylA1 ILE 352 HA -0.30 0.25 1.04 -0.75 4.18 4.41 1iylA1 ILE 352 HB -0.23 0.13 -0.06 -0.04 1.89 1.68 1iylA1 ILE 352 HG12 -0.26 0.07 -0.06 -0.04 1.49 1.20 1iylA1 ILE 352 HG13 -0.14 -0.04 -0.67 -0.04 1.21 0.32 1iylA1 ILE 352 HG23 -0.71 -0.01 -0.19 -0.04 0.93 -0.03 1iylA1 ILE 352 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.55 1iylA1 ALA 353 H -0.61 0.37 0.32 -0.55 8.40 7.95 1iylA1 ALA 353 HA -0.35 0.38 1.10 -0.75 4.34 4.72 1iylA1 ALA 353 HB3 -0.84 -0.01 -0.06 -0.04 1.41 0.46 1iylA1 TYR 354 H -0.38 0.69 0.33 -0.55 8.29 8.38 1iylA1 TYR 354 HA -0.32 0.39 1.10 -0.75 4.56 4.98 1iylA1 TYR 354 HB2 -1.81 -0.08 0.07 -0.04 3.06 1.19 1iylA1 TYR 354 HB3 -0.39 0.04 -0.02 -0.04 2.98 2.56 1iylA1 TYR 354 HD2 -0.41 0.05 -0.13 -0.04 7.15 6.61 1iylA1 TYR 354 HE2 -0.16 0.05 -0.12 -0.04 6.85 6.58 1iylA1 LEU 355 H 0.16 0.53 0.36 -0.55 8.37 8.87 1iylA1 LEU 355 HA 0.44 0.06 0.57 -0.75 4.35 4.66 1iylA1 LEU 355 HB2 0.47 0.03 0.08 -0.04 1.64 2.17 1iylA1 LEU 355 HB3 0.30 -0.11 0.19 -0.04 1.64 1.98 1iylA1 LEU 355 HG 0.42 0.15 -0.24 -0.04 1.64 1.93 1iylA1 LEU 355 HD13 0.25 0.02 0.01 -0.04 0.93 1.17 1iylA1 LEU 355 HD23 0.11 -0.03 -0.08 -0.04 0.89 0.84 1iylA1 PHE 356 H 0.51 0.44 0.21 -0.55 8.34 8.94 1iylA1 PHE 356 HA 0.10 0.11 0.61 -0.75 4.62 4.68 1iylA1 PHE 356 HB2 0.38 -0.02 -0.07 -0.04 3.15 3.40 1iylA1 PHE 356 HB3 0.27 -0.09 0.04 -0.04 3.06 3.24 1iylA1 PHE 356 HD2 0.16 0.04 -0.08 -0.04 7.28 7.36 1iylA1 PHE 356 HE2 0.16 0.14 -0.09 -0.04 7.38 7.54 1iylA1 PHE 356 HZ -0.48 0.00 -0.07 -0.04 7.32 6.73 1iylA1 TYR 357 H 0.03 0.09 0.06 -0.55 8.29 7.92 1iylA1 TYR 357 HA -0.03 0.19 0.75 -0.75 4.56 4.72 1iylA1 TYR 357 HB2 -0.07 -0.02 -0.00 -0.04 3.06 2.93 1iylA1 TYR 357 HB3 0.08 0.03 0.04 -0.04 2.98 3.08 1iylA1 TYR 357 HD2 -0.41 0.03 -0.03 -0.04 7.15 6.69 1iylA1 TYR 357 HE2 -0.09 0.14 -0.03 -0.04 6.85 6.83 1iylA1 TYR 358 H -0.03 0.34 0.21 -0.55 8.29 8.26 1iylA1 TYR 358 HA -0.76 0.07 0.35 -0.75 4.56 3.48 1iylA1 TYR 358 HB2 -0.03 0.11 0.33 -0.04 3.06 3.43 1iylA1 TYR 358 HB3 0.03 0.07 0.03 -0.04 2.98 3.06 1iylA1 TYR 358 HD2 0.06 0.06 -0.35 -0.04 7.15 6.88 1iylA1 TYR 358 HE2 0.35 0.01 -0.14 -0.04 6.85 7.03 1iylA1 ALA 359 H 0.10 0.68 0.37 -0.55 8.40 9.01 1iylA1 ALA 359 HA -0.96 0.05 0.45 -0.75 4.34 3.14 1iylA1 ALA 359 HB3 0.12 0.05 -0.13 -0.04 1.41 1.41 1iylA1 SER 360 H -0.48 0.30 0.16 -0.55 8.46 7.90 1iylA1 SER 360 HA 0.09 0.32 0.87 -0.75 4.49 5.02 1iylA1 SER 360 HB2 0.08 0.13 -0.08 -0.04 3.95 4.04 1iylA1 SER 360 HB3 0.18 -0.01 -0.01 -0.04 3.93 4.04 1iylA1 ASP 361 H 0.15 0.72 0.32 -0.55 8.40 9.04 1iylA1 ASP 361 HA 0.50 0.17 0.64 -0.75 4.63 5.19 1iylA1 ASP 361 HB2 0.13 0.00 0.22 -0.04 2.71 3.02 1iylA1 ASP 361 HB3 0.16 0.06 0.16 -0.04 2.70 3.04 1iylA1 SER 362 H 0.24 0.09 -0.58 -0.55 8.46 7.66 1iylA1 SER 362 HA 0.02 0.15 0.69 -0.75 4.49 4.59 1iylA1 SER 362 HB2 0.13 -0.06 0.03 -0.04 3.95 4.00 1iylA1 SER 362 HB3 0.11 0.03 -0.02 -0.04 3.93 4.01 1iylA1 PHE 363 H 0.46 0.27 -0.32 -0.55 8.34 8.20 1iylA1 PHE 363 HA -0.71 -0.00 0.34 -0.75 4.62 3.49 1iylA1 PHE 363 HB2 -0.39 0.04 0.08 -0.04 3.15 2.84 1iylA1 PHE 363 HB3 0.04 0.01 0.14 -0.04 3.06 3.21 1iylA1 PHE 363 HD2 -0.01 0.08 0.02 -0.04 7.28 7.33 1iylA1 PHE 363 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 1iylA1 PHE 363 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1iylA1 GLU 364 H -0.80 0.04 -0.29 -0.55 8.60 7.01 1iylA1 GLU 364 HA -0.21 0.15 0.66 -0.75 4.29 4.13 1iylA1 GLU 364 HB2 -0.47 -0.03 0.06 -0.04 2.09 1.61 1iylA1 GLU 364 HB3 -0.23 0.00 0.01 -0.04 1.99 1.73 1iylA1 GLU 364 HG2 -0.24 0.05 0.00 -0.04 2.34 2.10 1iylA1 GLU 364 HG3 -1.48 -0.05 -0.04 -0.04 2.34 0.73 1iylA1 LYS 365 H -0.16 -0.10 -0.20 -0.55 8.42 7.41 1iylA1 LYS 365 HA -0.04 0.08 0.38 -0.75 4.32 3.99 1iylA1 LYS 365 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 1iylA1 LYS 365 HB3 0.02 -0.14 0.15 -0.04 1.79 1.79 1iylA1 LYS 365 HG2 -0.07 0.01 0.09 -0.04 1.46 1.46 1iylA1 LYS 365 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 1iylA1 LYS 365 HD2 -0.03 0.06 0.05 -0.04 1.69 1.72 1iylA1 LYS 365 HD3 -0.02 0.01 0.03 -0.04 1.68 1.65 1iylA1 LYS 365 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1iylA1 LYS 365 HE3 0.01 -0.02 0.12 -0.04 2.99 3.06 1iylA1 PRO 366 HA 0.07 0.24 0.68 -0.51 4.44 4.91 1iylA1 PRO 366 HB2 0.04 0.02 0.05 -0.04 2.28 2.36 1iylA1 PRO 366 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1iylA1 PRO 366 HG2 0.03 -0.01 0.05 -0.04 2.03 2.07 1iylA1 PRO 366 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 1iylA1 PRO 366 HD2 0.02 0.03 0.25 -0.04 3.68 3.93 1iylA1 PRO 366 HD3 0.00 0.19 0.20 -0.04 3.65 4.00 1iylA1 ASN 367 H 0.07 0.13 -0.06 -0.55 8.53 8.12 1iylA1 ASN 367 HA 0.08 0.16 0.54 -0.75 4.76 4.79 1iylA1 ASN 367 HB2 0.05 -0.00 0.10 -0.04 2.88 2.99 1iylA1 ASN 367 HB3 0.05 0.04 0.06 -0.04 2.79 2.90 1iylA1 ASN 367 HD21 0.06 -0.00 -0.07 -0.04 7.03 6.97 1iylA1 ASN 367 HD22 0.05 -0.00 -0.05 -0.04 7.74 7.69 1iylA1 TYR 368 H 0.21 0.30 -0.66 -0.55 8.29 7.59 1iylA1 TYR 368 HA 0.08 -0.04 0.15 -0.75 4.56 3.99 1iylA1 TYR 368 HB2 0.07 0.39 -0.01 -0.04 3.06 3.47 1iylA1 TYR 368 HB3 0.07 -0.06 0.05 -0.04 2.98 2.99 1iylA1 TYR 368 HD2 0.06 -0.06 -0.16 -0.04 7.15 6.95 1iylA1 TYR 368 HE2 -0.25 -0.02 -0.04 -0.04 6.85 6.50 1iylA1 LYS 369 H 0.13 0.24 -0.06 -0.55 8.42 8.18 1iylA1 LYS 369 HA -0.28 0.01 0.30 -0.75 4.32 3.60 1iylA1 LYS 369 HB2 0.24 0.02 0.10 -0.04 1.87 2.19 1iylA1 LYS 369 HB3 0.12 0.02 0.05 -0.04 1.79 1.93 1iylA1 LYS 369 HG2 0.06 0.01 -0.24 -0.04 1.46 1.25 1iylA1 LYS 369 HG3 0.10 0.06 -0.02 -0.04 1.46 1.56 1iylA1 LYS 369 HD2 0.16 -0.06 0.06 -0.04 1.69 1.81 1iylA1 LYS 369 HD3 0.11 0.00 0.01 -0.04 1.68 1.76 1iylA1 LYS 369 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1iylA1 LYS 369 HE3 0.03 0.23 0.08 -0.04 2.99 3.29 1iylA1 LYS 370 H 0.04 0.16 -0.38 -0.55 8.42 7.69 1iylA1 LYS 370 HA 0.02 0.05 0.37 -0.75 4.32 4.01 1iylA1 LYS 370 HB2 0.04 -0.03 0.10 -0.04 1.87 1.94 1iylA1 LYS 370 HB3 0.04 0.14 0.12 -0.04 1.79 2.05 1iylA1 LYS 370 HG2 0.02 -0.03 -0.08 -0.04 1.46 1.33 1iylA1 LYS 370 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1iylA1 LYS 370 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1iylA1 LYS 370 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1iylA1 LYS 370 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1iylA1 LYS 370 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1iylA1 ARG 371 H 0.02 0.70 -0.03 -0.55 8.46 8.60 1iylA1 ARG 371 HA 0.01 0.00 0.54 -0.75 4.34 4.14 1iylA1 ARG 371 HB2 0.06 -0.02 0.02 -0.04 1.90 1.91 1iylA1 ARG 371 HB3 0.06 0.14 0.10 -0.04 1.80 2.06 1iylA1 ARG 371 HG2 0.09 -0.07 -0.08 -0.04 1.67 1.57 1iylA1 ARG 371 HG3 0.05 -0.03 -0.20 -0.04 1.67 1.45 1iylA1 ARG 371 HD2 0.04 -0.03 0.05 -0.04 3.22 3.23 1iylA1 ARG 371 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 1iylA1 LEU 372 H -0.13 0.74 0.00 -0.55 8.37 8.44 1iylA1 LEU 372 HA -0.08 -0.04 0.26 -0.75 4.35 3.73 1iylA1 LEU 372 HB2 -0.49 -0.05 -0.09 -0.04 1.64 0.96 1iylA1 LEU 372 HB3 -0.20 0.10 -0.04 -0.04 1.64 1.46 1iylA1 LEU 372 HG 0.15 0.01 -0.10 -0.04 1.64 1.65 1iylA1 LEU 372 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1iylA1 LEU 372 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1iylA1 ASN 373 H -0.03 0.39 -0.64 -0.55 8.53 7.70 1iylA1 ASN 373 HA -0.03 0.09 0.65 -0.75 4.76 4.71 1iylA1 ASN 373 HB2 0.00 0.11 0.12 -0.04 2.88 3.07 1iylA1 ASN 373 HB3 0.00 0.01 -0.06 -0.04 2.79 2.70 1iylA1 ASN 373 HD21 0.06 0.10 -0.01 -0.04 7.03 7.14 1iylA1 ASN 373 HD22 0.03 0.04 -0.12 -0.04 7.74 7.65 1iylA1 GLU 374 H -0.03 0.37 0.00 -0.55 8.60 8.40 1iylA1 GLU 374 HA -0.04 0.07 0.42 -0.75 4.29 3.98 1iylA1 GLU 374 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.23 1iylA1 GLU 374 HB3 -0.00 -0.08 0.04 -0.04 1.99 1.91 1iylA1 GLU 374 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.35 1iylA1 GLU 374 HG3 -0.00 0.48 0.32 -0.04 2.34 3.09 1iylA1 LEU 375 H -0.04 0.69 -0.04 -0.55 8.37 8.43 1iylA1 LEU 375 HA 0.04 -0.02 0.29 -0.75 4.35 3.91 1iylA1 LEU 375 HB2 0.02 -0.01 0.01 -0.04 1.64 1.62 1iylA1 LEU 375 HB3 -0.10 0.09 0.01 -0.04 1.64 1.60 1iylA1 LEU 375 HG 0.07 0.03 -0.30 -0.04 1.64 1.40 1iylA1 LEU 375 HD13 0.31 -0.03 -0.12 -0.04 0.93 1.06 1iylA1 LEU 375 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 1iylA1 ILE 376 H -0.30 0.41 -0.32 -0.55 8.25 7.49 1iylA1 ILE 376 HA -0.68 -0.01 0.33 -0.75 4.18 3.07 1iylA1 ILE 376 HB -0.60 0.15 0.08 -0.04 1.89 1.48 1iylA1 ILE 376 HG12 -0.74 0.11 0.05 -0.04 1.49 0.86 1iylA1 ILE 376 HG13 -2.43 -0.03 -0.02 -0.04 1.21 -1.32 1iylA1 ILE 376 HG23 -0.90 -0.00 -0.14 -0.04 0.93 -0.15 1iylA1 ILE 376 HD13 -0.83 -0.02 -0.09 -0.04 0.88 -0.10 1iylA1 THR 377 H -0.21 0.43 -0.41 -0.55 8.28 7.55 1iylA1 THR 377 HA -0.19 0.10 0.50 -0.75 4.39 4.04 1iylA1 THR 377 HB -0.08 0.02 0.20 -0.04 4.32 4.42 1iylA1 THR 377 HG23 -0.06 -0.02 0.01 -0.04 1.22 1.11 1iylA1 ASP 378 H -0.17 0.53 -0.17 -0.55 8.40 8.04 1iylA1 ASP 378 HA -0.07 0.03 0.56 -0.75 4.63 4.41 1iylA1 ASP 378 HB2 0.01 0.16 0.13 -0.04 2.71 2.97 1iylA1 ASP 378 HB3 0.08 0.01 -0.12 -0.04 2.70 2.63 1iylA1 ALA 379 H -0.55 0.47 -0.13 -0.55 8.40 7.64 1iylA1 ALA 379 HA -0.38 -0.00 0.22 -0.75 4.34 3.43 1iylA1 ALA 379 HB3 -1.25 0.05 -0.02 -0.04 1.41 0.15 1iylA1 LEU 380 H -0.32 0.26 -0.76 -0.55 8.37 7.00 1iylA1 LEU 380 HA -0.17 0.02 0.39 -0.75 4.35 3.83 1iylA1 LEU 380 HB2 -0.17 0.18 0.10 -0.04 1.64 1.71 1iylA1 LEU 380 HB3 -0.15 0.01 -0.06 -0.04 1.64 1.40 1iylA1 LEU 380 HG -0.45 0.32 0.06 -0.04 1.64 1.52 1iylA1 LEU 380 HD13 -0.13 -0.00 -0.02 -0.04 0.93 0.74 1iylA1 LEU 380 HD23 -0.60 -0.03 -0.09 -0.04 0.89 0.12 1iylA1 ILE 381 H -0.10 0.38 -0.09 -0.55 8.25 7.89 1iylA1 ILE 381 HA -0.04 0.10 0.29 -0.75 4.18 3.78 1iylA1 ILE 381 HB -0.04 0.04 -0.01 -0.04 1.89 1.84 1iylA1 ILE 381 HG12 -0.04 0.06 -0.04 -0.04 1.49 1.44 1iylA1 ILE 381 HG13 -0.07 0.30 0.18 -0.04 1.21 1.58 1iylA1 ILE 381 HG23 -0.02 0.03 -0.48 -0.04 0.93 0.42 1iylA1 ILE 381 HD13 -0.03 -0.06 -0.05 -0.04 0.88 0.70 1iylA1 THR 382 H -0.03 0.37 -0.69 -0.55 8.28 7.38 1iylA1 THR 382 HA 0.00 0.08 0.45 -0.75 4.39 4.17 1iylA1 THR 382 HB 0.08 -0.06 -0.05 -0.04 4.32 4.25 1iylA1 THR 382 HG23 -0.16 0.07 -0.15 -0.04 1.22 0.94 1iylA1 SER 383 H 0.05 0.43 -0.26 -0.55 8.46 8.13 1iylA1 SER 383 HA 0.31 0.01 0.27 -0.75 4.49 4.33 1iylA1 SER 383 HB2 -0.08 -0.15 -0.02 -0.04 3.95 3.66 1iylA1 SER 383 HB3 -0.04 0.06 0.08 -0.04 3.93 3.99 1iylA1 LYS 384 H -0.00 0.36 -0.62 -0.55 8.42 7.61 1iylA1 LYS 384 HA -0.01 0.02 0.40 -0.75 4.32 3.97 1iylA1 LYS 384 HB2 -0.03 0.22 0.05 -0.04 1.87 2.06 1iylA1 LYS 384 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.69 1iylA1 LYS 384 HG2 -0.02 -0.02 -0.05 -0.04 1.46 1.33 1iylA1 LYS 384 HG3 -0.02 0.11 -0.03 -0.04 1.46 1.48 1iylA1 LYS 384 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.56 1iylA1 LYS 384 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1iylA1 LYS 384 HE2 -0.02 0.10 0.06 -0.04 2.99 3.09 1iylA1 LYS 384 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 1iylA1 LYS 385 H -0.17 0.48 -0.27 -0.55 8.42 7.90 1iylA1 LYS 385 HA -0.19 0.05 0.43 -0.75 4.32 3.87 1iylA1 LYS 385 HB2 -0.36 0.13 0.14 -0.04 1.87 1.74 1iylA1 LYS 385 HB3 -0.83 -0.02 0.05 -0.04 1.79 0.94 1iylA1 LYS 385 HG2 -0.17 -0.05 0.06 -0.04 1.46 1.26 1iylA1 LYS 385 HG3 -0.16 -0.03 0.10 -0.04 1.46 1.33 1iylA1 LYS 385 HD2 -0.10 0.07 0.03 -0.04 1.69 1.66 1iylA1 LYS 385 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 1iylA1 LYS 385 HE2 -0.07 0.00 -0.07 -0.04 2.99 2.81 1iylA1 LYS 385 HE3 -0.04 0.08 0.02 -0.04 2.99 3.00 1iylA1 PHE 386 H -0.01 0.25 -0.77 -0.55 8.34 7.25 1iylA1 PHE 386 HA 0.03 0.24 1.03 -0.75 4.62 5.16 1iylA1 PHE 386 HB2 0.04 0.05 -0.03 -0.04 3.15 3.17 1iylA1 PHE 386 HB3 0.04 -0.03 0.10 -0.04 3.06 3.12 1iylA1 PHE 386 HD2 0.12 0.01 -0.07 -0.04 7.28 7.30 1iylA1 PHE 386 HE2 0.20 -0.04 -0.11 -0.04 7.38 7.39 1iylA1 PHE 386 HZ 0.17 -0.05 -0.06 -0.04 7.32 7.34 1iylA1 GLY 387 H 0.03 0.36 -0.02 -0.55 8.43 8.25 1iylA1 GLY 387 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 1iylA1 GLY 387 HA3 0.03 0.11 0.62 -0.51 4.01 4.25 1iylA1 VAL 388 H 0.04 0.31 -0.11 -0.55 8.24 7.93 1iylA1 VAL 388 HA -0.08 -0.11 0.17 -0.75 4.13 3.36 1iylA1 VAL 388 HB -0.05 0.02 -0.18 -0.04 2.12 1.87 1iylA1 VAL 388 HG13 -0.23 -0.06 -0.33 -0.04 0.97 0.31 1iylA1 VAL 388 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 1iylA1 ASP 389 H -0.13 0.57 0.31 -0.55 8.40 8.60 1iylA1 ASP 389 HA -0.09 0.17 0.86 -0.75 4.63 4.81 1iylA1 ASP 389 HB2 -0.16 0.05 0.10 -0.04 2.71 2.67 1iylA1 ASP 389 HB3 -0.14 -0.08 0.11 -0.04 2.70 2.55 1iylA1 VAL 390 H -0.19 0.36 0.18 -0.55 8.24 8.04 1iylA1 VAL 390 HA -0.17 0.10 0.66 -0.75 4.13 3.96 1iylA1 VAL 390 HB -0.32 -0.01 -0.23 -0.04 2.12 1.52 1iylA1 VAL 390 HG13 -0.35 0.01 -0.10 -0.04 0.97 0.49 1iylA1 VAL 390 HG23 -0.21 0.01 -0.26 -0.04 0.95 0.45 1iylA1 PHE 391 H -0.09 0.68 0.17 -0.55 8.34 8.54 1iylA1 PHE 391 HA -0.26 0.13 0.98 -0.75 4.62 4.72 1iylA1 PHE 391 HB2 -0.24 0.05 0.03 -0.04 3.15 2.95 1iylA1 PHE 391 HB3 -0.25 -0.04 0.12 -0.04 3.06 2.85 1iylA1 PHE 391 HD2 -0.11 -0.00 -0.23 -0.04 7.28 6.89 1iylA1 PHE 391 HE2 -0.43 0.00 -0.16 -0.04 7.38 6.75 1iylA1 PHE 391 HZ -0.20 -0.02 -0.20 -0.04 7.32 6.86 1iylA1 ASN 392 H -0.45 0.77 0.42 -0.55 8.53 8.72 1iylA1 ASN 392 HA 0.11 0.36 1.31 -0.75 4.76 5.79 1iylA1 ASN 392 HB2 -0.63 -0.01 0.05 -0.04 2.88 2.24 1iylA1 ASN 392 HB3 -0.15 -0.02 0.04 -0.04 2.79 2.61 1iylA1 ASN 392 HD21 -0.33 -0.02 -0.12 -0.04 7.03 6.52 1iylA1 ASN 392 HD22 -0.94 0.01 -0.12 -0.04 7.74 6.66 1iylA1 CYS 393 H 0.14 0.62 0.43 -0.55 8.50 9.14 1iylA1 CYS 393 HA 0.15 0.06 0.59 -0.75 4.58 4.62 1iylA1 CYS 393 HB2 0.20 -0.03 0.17 -0.04 2.97 3.28 1iylA1 CYS 393 HB3 0.29 0.02 -0.11 -0.04 2.97 3.14 1iylA1 LEU 394 H 0.13 0.12 0.11 -0.55 8.37 8.18 1iylA1 LEU 394 HA 0.09 0.31 0.79 -0.75 4.35 4.79 1iylA1 LEU 394 HB2 0.13 -0.02 0.09 -0.04 1.64 1.81 1iylA1 LEU 394 HB3 0.15 -0.18 0.18 -0.04 1.64 1.75 1iylA1 LEU 394 HG 0.12 -0.01 -0.15 -0.04 1.64 1.56 1iylA1 LEU 394 HD13 0.22 0.01 -0.03 -0.04 0.93 1.09 1iylA1 LEU 394 HD23 0.21 0.01 -0.21 -0.04 0.89 0.85 1iylA1 THR 395 H 0.07 0.03 0.22 -0.55 8.28 8.06 1iylA1 THR 395 HA -0.04 0.16 0.81 -0.75 4.39 4.56 1iylA1 THR 395 HB -0.01 -0.01 0.21 -0.04 4.32 4.47 1iylA1 THR 395 HG23 -0.01 0.08 -0.10 -0.04 1.22 1.15 1iylA1 CYS 396 H 0.04 -0.10 -0.06 -0.55 8.50 7.82 1iylA1 CYS 396 HA -0.10 0.09 0.44 -0.75 4.58 4.26 1iylA1 CYS 396 HB2 -0.18 0.16 0.12 -0.04 2.97 3.03 1iylA1 CYS 396 HB3 -0.10 -0.06 0.11 -0.04 2.97 2.88 1iylA1 GLN 397 H -0.35 0.69 0.27 -0.55 8.47 8.53 1iylA1 GLN 397 HA -1.02 0.16 0.34 -0.75 4.36 3.08 1iylA1 GLN 397 HB2 0.05 0.13 -0.21 -0.04 2.15 2.08 1iylA1 GLN 397 HB3 0.06 -0.29 0.19 -0.04 2.02 1.94 1iylA1 GLN 397 HG2 -0.50 0.02 0.07 -0.04 2.40 1.94 1iylA1 GLN 397 HG3 -0.28 0.04 -0.06 -0.04 2.39 2.04 1iylA1 GLN 397 HE21 -0.29 -0.03 0.02 -0.04 6.97 6.64 1iylA1 GLN 397 HE22 -0.15 0.00 0.00 -0.04 7.69 7.50 1iylA1 ASP 398 H 0.35 0.18 0.05 -0.55 8.40 8.44 1iylA1 ASP 398 HA 0.30 0.17 0.80 -0.75 4.63 5.14 1iylA1 ASP 398 HB2 0.53 0.04 0.09 -0.04 2.71 3.33 1iylA1 ASP 398 HB3 0.23 -0.05 0.21 -0.04 2.70 3.04 1iylA1 ASN 399 H 0.02 0.56 -0.49 -0.55 8.53 8.07 1iylA1 ASN 399 HA -1.11 0.07 0.50 -0.75 4.76 3.47 1iylA1 ASN 399 HB2 -0.16 0.18 -0.04 -0.04 2.88 2.82 1iylA1 ASN 399 HB3 -0.56 -0.00 -0.02 -0.04 2.79 2.16 1iylA1 ASN 399 HD21 0.27 -0.04 -0.14 -0.04 7.03 7.07 1iylA1 ASN 399 HD22 0.08 0.12 -0.20 -0.04 7.74 7.70 1iylA1 THR 400 H -0.11 0.30 -0.17 -0.55 8.28 7.76 1iylA1 THR 400 HA -0.23 0.04 0.30 -0.75 4.39 3.75 1iylA1 THR 400 HB -0.16 -0.03 -0.07 -0.04 4.32 4.01 1iylA1 THR 400 HG23 -0.08 0.05 0.06 -0.04 1.22 1.22 1iylA1 TYR 401 H 0.06 0.25 -0.87 -0.55 8.29 7.19 1iylA1 TYR 401 HA -0.06 -0.01 0.62 -0.75 4.56 4.35 1iylA1 TYR 401 HB2 -0.06 0.23 0.04 -0.04 3.06 3.23 1iylA1 TYR 401 HB3 -0.07 -0.03 -0.00 -0.04 2.98 2.83 1iylA1 TYR 401 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.07 1iylA1 TYR 401 HE2 0.16 0.03 -0.08 -0.04 6.85 6.91 1iylA1 PHE 402 H -0.55 0.39 -0.06 -0.55 8.34 7.58 1iylA1 PHE 402 HA -0.04 0.18 0.82 -0.75 4.62 4.84 1iylA1 PHE 402 HB2 -0.14 0.02 0.05 -0.04 3.15 3.04 1iylA1 PHE 402 HB3 -0.13 0.00 -0.18 -0.04 3.06 2.71 1iylA1 PHE 402 HD2 -0.33 -0.01 -0.30 -0.04 7.28 6.60 1iylA1 PHE 402 HE2 -0.61 -0.03 -0.13 -0.04 7.38 6.57 1iylA1 PHE 402 HZ -0.19 0.00 -0.07 -0.04 7.32 7.02 1iylA1 LEU 403 H -0.39 0.30 -0.11 -0.55 8.37 7.63 1iylA1 LEU 403 HA -0.00 0.08 0.25 -0.75 4.35 3.92 1iylA1 LEU 403 HB2 -0.13 -0.09 0.08 -0.04 1.64 1.47 1iylA1 LEU 403 HB3 0.01 0.08 -0.06 -0.04 1.64 1.63 1iylA1 LEU 403 HG -0.50 0.14 -0.26 -0.04 1.64 0.98 1iylA1 LEU 403 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.65 1iylA1 LEU 403 HD23 -0.25 0.03 -0.17 -0.04 0.89 0.45 1iylA1 LYS 404 H -0.01 0.12 -0.06 -0.55 8.42 7.92 1iylA1 LYS 404 HA 0.07 0.11 0.32 -0.75 4.32 4.06 1iylA1 LYS 404 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.91 1iylA1 LYS 404 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1iylA1 LYS 404 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 1iylA1 LYS 404 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 1iylA1 LYS 404 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 1iylA1 LYS 404 HD3 0.02 0.06 -0.33 -0.04 1.68 1.38 1iylA1 LYS 404 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1iylA1 LYS 404 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1iylA1 ASP 405 H 0.04 0.08 -0.24 -0.55 8.40 7.73 1iylA1 ASP 405 HA 0.04 0.09 0.42 -0.75 4.63 4.42 1iylA1 ASP 405 HB2 0.04 -0.04 0.06 -0.04 2.71 2.72 1iylA1 ASP 405 HB3 0.04 0.06 -0.07 -0.04 2.70 2.69 1iylA1 CYS 406 H 0.16 0.55 -0.24 -0.55 8.50 8.42 1iylA1 CYS 406 HA 0.08 0.10 0.69 -0.75 4.58 4.69 1iylA1 CYS 406 HB2 0.34 0.27 0.15 -0.04 2.97 3.68 1iylA1 CYS 406 HB3 0.34 -0.07 0.01 -0.04 2.97 3.21 1iylA1 LYS 407 H 0.15 0.35 -0.24 -0.55 8.42 8.12 1iylA1 LYS 407 HA 0.12 0.02 0.26 -0.75 4.32 3.97 1iylA1 LYS 407 HB2 0.16 0.22 0.42 -0.04 1.87 2.62 1iylA1 LYS 407 HB3 0.25 -0.09 0.20 -0.04 1.79 2.10 1iylA1 LYS 407 HG2 0.05 -0.04 -0.37 -0.04 1.46 1.06 1iylA1 LYS 407 HG3 0.05 0.10 -0.25 -0.04 1.46 1.32 1iylA1 LYS 407 HD2 -0.12 0.19 0.10 -0.04 1.69 1.81 1iylA1 LYS 407 HD3 -0.07 -0.14 0.02 -0.04 1.68 1.45 1iylA1 LYS 407 HE2 -0.03 -0.09 0.00 -0.04 2.99 2.83 1iylA1 LYS 407 HE3 -0.04 0.05 0.03 -0.04 2.99 2.99 1iylA1 PHE 408 H 0.36 0.29 -0.12 -0.55 8.34 8.32 1iylA1 PHE 408 HA 0.08 0.12 0.37 -0.75 4.62 4.42 1iylA1 PHE 408 HB2 0.08 -0.05 -0.02 -0.04 3.15 3.12 1iylA1 PHE 408 HB3 0.05 -0.06 -0.27 -0.04 3.06 2.75 1iylA1 PHE 408 HD2 0.06 -0.01 -0.31 -0.04 7.28 6.98 1iylA1 PHE 408 HE2 -0.06 0.02 -0.22 -0.04 7.38 7.07 1iylA1 PHE 408 HZ -0.39 -0.03 -0.18 -0.04 7.32 6.68 1iylA1 GLY 409 H 0.05 0.84 0.31 -0.55 8.43 9.08 1iylA1 GLY 409 HA2 0.13 0.05 0.63 -0.51 4.01 4.32 1iylA1 GLY 409 HA3 0.15 0.06 0.37 -0.51 4.01 4.08 1iylA1 SER 410 H 0.09 0.12 0.19 -0.55 8.46 8.32 1iylA1 SER 410 HA 0.03 0.07 0.53 -0.75 4.49 4.38 1iylA1 SER 410 HB2 0.05 -0.05 0.16 -0.04 3.95 4.07 1iylA1 SER 410 HB3 0.05 0.01 0.17 -0.04 3.93 4.11 1iylA1 GLY 411 H -0.05 0.61 0.09 -0.55 8.43 8.54 1iylA1 GLY 411 HA2 0.27 0.13 0.41 -0.51 4.01 4.32 1iylA1 GLY 411 HA3 0.08 -0.17 0.25 -0.51 4.01 3.66 1iylA1 ASP 412 H 0.14 -0.11 0.20 -0.55 8.40 8.08 1iylA1 ASP 412 HA 0.03 0.27 0.87 -0.75 4.63 5.04 1iylA1 ASP 412 HB2 0.03 0.06 -0.10 -0.04 2.71 2.66 1iylA1 ASP 412 HB3 0.05 -0.07 0.02 -0.04 2.70 2.66 1iylA1 GLY 413 H -0.28 -0.14 0.20 -0.55 8.43 7.66 1iylA1 GLY 413 HA2 -0.17 0.19 0.76 -0.51 4.01 4.28 1iylA1 GLY 413 HA3 -0.93 0.01 0.34 -0.51 4.01 2.92 1iylA1 PHE 414 H -0.01 0.21 0.22 -0.55 8.34 8.21 1iylA1 PHE 414 HA -0.14 0.20 1.13 -0.75 4.62 5.06 1iylA1 PHE 414 HB2 -0.06 -0.05 0.06 -0.04 3.15 3.06 1iylA1 PHE 414 HB3 -0.03 0.08 0.02 -0.04 3.06 3.09 1iylA1 PHE 414 HD2 -0.06 -0.02 -0.16 -0.04 7.28 7.00 1iylA1 PHE 414 HE2 -0.03 0.12 -0.09 -0.04 7.38 7.35 1iylA1 PHE 414 HZ -0.01 0.06 -0.08 -0.04 7.32 7.24 1iylA1 LEU 415 H 0.12 0.58 0.29 -0.55 8.37 8.82 1iylA1 LEU 415 HA 0.07 0.20 1.00 -0.75 4.35 4.87 1iylA1 LEU 415 HB2 0.14 -0.02 -0.06 -0.04 1.64 1.66 1iylA1 LEU 415 HB3 -0.13 -0.05 -0.08 -0.04 1.64 1.34 1iylA1 LEU 415 HG -0.03 -0.05 0.04 -0.04 1.64 1.57 1iylA1 LEU 415 HD13 0.28 0.03 -0.18 -0.04 0.93 1.02 1iylA1 LEU 415 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.63 1iylA1 ASN 416 H 0.03 0.13 0.30 -0.55 8.53 8.44 1iylA1 ASN 416 HA 0.01 0.25 1.18 -0.75 4.76 5.44 1iylA1 ASN 416 HB2 0.26 0.15 0.02 -0.04 2.88 3.27 1iylA1 ASN 416 HB3 -0.20 0.07 -0.08 -0.04 2.79 2.54 1iylA1 ASN 416 HD21 0.05 -0.02 -0.06 -0.04 7.03 6.96 1iylA1 ASN 416 HD22 0.15 0.01 -0.09 -0.04 7.74 7.76 1iylA1 TYR 417 H 0.14 0.38 0.28 -0.55 8.29 8.53 1iylA1 TYR 417 HA 0.03 0.23 0.90 -0.75 4.56 4.96 1iylA1 TYR 417 HB2 -0.12 -0.12 0.14 -0.04 3.06 2.91 1iylA1 TYR 417 HB3 -0.11 0.06 0.02 -0.04 2.98 2.91 1iylA1 TYR 417 HD2 -0.04 0.09 -0.07 -0.04 7.15 7.09 1iylA1 TYR 417 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 1iylA1 TYR 418 H 0.10 0.52 0.45 -0.55 8.29 8.81 1iylA1 TYR 418 HA -0.04 0.13 1.01 -0.75 4.56 4.92 1iylA1 TYR 418 HB2 -0.45 -0.06 -0.01 -0.04 3.06 2.50 1iylA1 TYR 418 HB3 -0.04 0.03 -0.07 -0.04 2.98 2.85 1iylA1 TYR 418 HD2 0.13 0.18 -0.21 -0.04 7.15 7.21 1iylA1 TYR 418 HE2 0.07 0.21 -0.29 -0.04 6.85 6.79 1iylA1 LEU 419 H 0.00 0.32 0.09 -0.55 8.37 8.23 1iylA1 LEU 419 HA -0.17 0.36 0.99 -0.75 4.35 4.78 1iylA1 LEU 419 HB2 -0.06 -0.11 -0.08 -0.04 1.64 1.35 1iylA1 LEU 419 HB3 0.05 0.11 0.16 -0.04 1.64 1.92 1iylA1 LEU 419 HG -0.26 -0.07 -0.07 -0.04 1.64 1.20 1iylA1 LEU 419 HD13 0.16 0.02 -0.14 -0.04 0.93 0.93 1iylA1 LEU 419 HD23 0.15 0.04 -0.18 -0.04 0.89 0.86 1iylA1 PHE 420 H 0.00 0.57 0.17 -0.55 8.34 8.54 1iylA1 PHE 420 HA 0.13 0.05 0.53 -0.75 4.62 4.57 1iylA1 PHE 420 HB2 0.42 -0.03 -0.02 -0.04 3.15 3.47 1iylA1 PHE 420 HB3 0.17 -0.04 0.01 -0.04 3.06 3.16 1iylA1 PHE 420 HD2 0.20 0.04 -0.18 -0.04 7.28 7.30 1iylA1 PHE 420 HE2 0.09 0.01 -0.07 -0.04 7.38 7.36 1iylA1 PHE 420 HZ 0.06 -0.01 -0.06 -0.04 7.32 7.28 1iylA1 ASN 421 H -0.53 0.08 0.19 -0.55 8.53 7.72 1iylA1 ASN 421 HA -0.23 -0.07 0.38 -0.75 4.76 4.09 1iylA1 ASN 421 HB2 -0.33 -0.12 -0.08 -0.04 2.88 2.31 1iylA1 ASN 421 HB3 0.17 0.50 0.29 -0.04 2.79 3.70 1iylA1 ASN 421 HD21 0.23 -0.11 0.04 -0.04 7.03 7.15 1iylA1 ASN 421 HD22 0.38 0.50 0.18 -0.04 7.74 8.75 1iylA1 TYR 422 H 0.01 0.12 -0.08 -0.55 8.29 7.79 1iylA1 TYR 422 HA 0.02 -0.03 0.30 -0.75 4.56 4.09 1iylA1 TYR 422 HB2 0.10 0.34 -0.03 -0.04 3.06 3.43 1iylA1 TYR 422 HB3 0.09 -0.06 -0.16 -0.04 2.98 2.80 1iylA1 TYR 422 HD2 0.07 0.01 -0.20 -0.04 7.15 6.99 1iylA1 TYR 422 HE2 0.04 -0.05 -0.04 -0.04 6.85 6.76 1iylA1 ARG 423 H -0.37 0.10 0.10 -0.55 8.46 7.74 1iylA1 ARG 423 HA -0.02 0.14 0.62 -0.75 4.34 4.32 1iylA1 ARG 423 HB2 -0.09 -0.01 0.07 -0.04 1.90 1.84 1iylA1 ARG 423 HB3 -0.18 -0.01 0.11 -0.04 1.80 1.68 1iylA1 ARG 423 HG2 -0.02 -0.02 -0.23 -0.04 1.67 1.36 1iylA1 ARG 423 HG3 -0.01 0.02 0.01 -0.04 1.67 1.64 1iylA1 ARG 423 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1iylA1 ARG 423 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 1iylA1 THR 424 H 0.05 0.29 0.13 -0.55 8.28 8.20 1iylA1 THR 424 HA 0.12 -0.02 0.37 -0.75 4.39 4.11 1iylA1 THR 424 HB 0.33 0.15 -0.01 -0.04 4.32 4.75 1iylA1 THR 424 HG23 0.15 0.03 -0.19 -0.04 1.22 1.17 1iylA1 PHE 425 H 0.26 0.05 0.09 -0.55 8.34 8.19 1iylA1 PHE 425 HA 0.00 0.06 0.38 -0.75 4.62 4.31 1iylA1 PHE 425 HB2 0.01 -0.08 0.15 -0.04 3.15 3.20 1iylA1 PHE 425 HB3 0.01 0.01 -0.01 -0.04 3.06 3.04 1iylA1 PHE 425 HD2 0.00 -0.02 0.02 -0.04 7.28 7.24 1iylA1 PHE 425 HE2 0.00 -0.03 0.03 -0.04 7.38 7.34 1iylA1 PHE 425 HZ 0.00 -0.03 0.03 -0.04 7.32 7.27 1iylA1 PRO 426 HA -0.09 0.15 0.70 -0.51 4.44 4.69 1iylA1 PRO 426 HB2 -0.23 -0.09 0.12 -0.04 2.28 2.04 1iylA1 PRO 426 HB3 -0.14 0.22 0.24 -0.04 2.02 2.30 1iylA1 PRO 426 HG2 -0.27 -0.04 0.13 -0.04 2.03 1.81 1iylA1 PRO 426 HG3 -0.17 0.09 0.13 -0.04 2.03 2.03 1iylA1 PRO 426 HD2 -1.10 0.04 0.24 -0.04 3.68 2.81 1iylA1 PRO 426 HD3 -0.50 0.02 0.24 -0.04 3.65 3.37 1iylA1 MET 427 H -0.06 0.28 0.19 -0.55 8.47 8.33 1iylA1 MET 427 HA 0.01 0.19 0.87 -0.75 4.52 4.84 1iylA1 MET 427 HB2 -0.03 -0.16 0.16 -0.04 2.15 2.07 1iylA1 MET 427 HB3 0.01 0.03 0.06 -0.04 2.03 2.10 1iylA1 MET 427 HG2 -0.04 0.15 0.06 -0.04 2.63 2.76 1iylA1 MET 427 HG3 -0.09 -0.05 -0.20 -0.04 2.56 2.18 1iylA1 MET 427 HE3 0.03 0.04 -0.13 -0.04 2.10 2.00 1iylA1 ASP 428 H 0.00 0.04 0.26 -0.55 8.40 8.15 1iylA1 ASP 428 HA -0.01 0.16 0.71 -0.75 4.63 4.73 1iylA1 ASP 428 HB2 0.02 0.02 0.28 -0.04 2.71 2.99 1iylA1 ASP 428 HB3 0.01 0.02 0.10 -0.04 2.70 2.78 1iylA1 GLY 429 H -0.00 0.19 0.30 -0.55 8.43 8.37 1iylA1 GLY 429 HA2 -0.04 0.08 0.68 -0.51 4.01 4.22 1iylA1 GLY 429 HA3 0.03 0.33 0.30 -0.51 4.01 4.15 1iylA1 GLY 430 H 0.00 0.02 0.07 -0.55 8.43 7.98 1iylA1 GLY 430 HA2 -0.00 0.13 0.33 -0.51 4.01 3.96 1iylA1 GLY 430 HA3 -0.01 0.33 0.86 -0.51 4.01 4.68 1iylA1 ILE 431 H 0.03 0.05 -0.09 -0.55 8.25 7.69 1iylA1 ILE 431 HA 0.03 0.24 0.82 -0.75 4.18 4.52 1iylA1 ILE 431 HB 0.10 0.02 -0.57 -0.04 1.89 1.39 1iylA1 ILE 431 HG12 0.08 -0.01 -0.04 -0.04 1.49 1.48 1iylA1 ILE 431 HG13 0.07 -0.08 -0.30 -0.04 1.21 0.87 1iylA1 ILE 431 HG23 0.07 -0.01 -0.37 -0.04 0.93 0.58 1iylA1 ILE 431 HD13 0.24 -0.00 -0.28 -0.04 0.88 0.79 1iylA1 ASP 432 H 0.03 0.86 0.05 -0.55 8.40 8.79 1iylA1 ASP 432 HA 0.01 0.06 0.51 -0.75 4.63 4.46 1iylA1 ASP 432 HB2 0.01 0.15 0.11 -0.04 2.71 2.94 1iylA1 ASP 432 HB3 0.02 -0.07 0.22 -0.04 2.70 2.83 1iylA1 LYS 433 H 0.01 0.22 0.27 -0.55 8.42 8.37 1iylA1 LYS 433 HA 0.01 0.08 0.23 -0.75 4.32 3.88 1iylA1 LYS 433 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 1iylA1 LYS 433 HB3 -0.02 0.05 0.12 -0.04 1.79 1.91 1iylA1 LYS 433 HG2 -0.00 0.02 0.18 -0.04 1.46 1.61 1iylA1 LYS 433 HG3 -0.00 -0.05 0.21 -0.04 1.46 1.58 1iylA1 LYS 433 HD2 -0.02 0.00 0.06 -0.04 1.69 1.70 1iylA1 LYS 433 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.66 1iylA1 LYS 433 HE2 -0.03 -0.00 0.09 -0.04 2.99 3.00 1iylA1 LYS 433 HE3 -0.05 0.04 0.04 -0.04 2.99 2.97 1iylA1 LYS 434 H 0.00 -0.07 -0.61 -0.55 8.42 7.19 1iylA1 LYS 434 HA -0.02 0.21 0.70 -0.75 4.32 4.45 1iylA1 LYS 434 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 1iylA1 LYS 434 HB3 -0.00 -0.07 0.09 -0.04 1.79 1.76 1iylA1 LYS 434 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 1iylA1 LYS 434 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 1iylA1 LYS 434 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1iylA1 LYS 434 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1iylA1 LYS 434 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1iylA1 LYS 434 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1iylA1 THR 435 H 0.01 0.03 0.09 -0.55 8.28 7.86 1iylA1 THR 435 HA -0.00 0.20 0.67 -0.75 4.39 4.51 1iylA1 THR 435 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 1iylA1 THR 435 HG23 0.02 -0.14 0.05 -0.04 1.22 1.11 1iylA1 LYS 436 H 0.02 0.45 -0.36 -0.55 8.42 7.97 1iylA1 LYS 436 HA 0.07 -0.01 -0.02 -0.75 4.32 3.62 1iylA1 LYS 436 HB2 -0.02 0.15 -0.33 -0.04 1.87 1.62 1iylA1 LYS 436 HB3 0.16 -0.06 0.08 -0.04 1.79 1.93 1iylA1 LYS 436 HG2 -0.34 -0.03 -0.10 -0.04 1.46 0.94 1iylA1 LYS 436 HG3 -0.06 -0.06 -0.11 -0.04 1.46 1.20 1iylA1 LYS 436 HD2 -0.09 0.01 -0.06 -0.04 1.69 1.51 1iylA1 LYS 436 HD3 -0.03 -0.03 -0.48 -0.04 1.68 1.10 1iylA1 LYS 436 HE2 -0.14 -0.09 -0.11 -0.04 2.99 2.61 1iylA1 LYS 436 HE3 -0.07 0.09 -0.02 -0.04 2.99 2.95 1iylA1 GLU 437 H 0.05 -0.07 -0.58 -0.55 8.60 7.46 1iylA1 GLU 437 HA 0.09 0.18 0.74 -0.75 4.29 4.54 1iylA1 GLU 437 HB2 0.04 -0.04 -0.01 -0.04 2.09 2.04 1iylA1 GLU 437 HB3 0.03 0.09 -0.04 -0.04 1.99 2.03 1iylA1 GLU 437 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 1iylA1 GLU 437 HG3 0.05 -0.06 0.09 -0.04 2.34 2.38 1iylA1 VAL 438 H 0.03 0.13 0.13 -0.55 8.24 7.98 1iylA1 VAL 438 HA 0.01 0.12 0.37 -0.75 4.13 3.88 1iylA1 VAL 438 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 1iylA1 VAL 438 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1iylA1 VAL 438 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1iylA1 VAL 439 H -0.02 0.41 0.21 -0.55 8.24 8.29 1iylA1 VAL 439 HA -0.02 0.07 0.80 -0.75 4.13 4.23 1iylA1 VAL 439 HB -0.02 0.06 -0.01 -0.04 2.12 2.11 1iylA1 VAL 439 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1iylA1 VAL 439 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.90 1iylA1 GLU 440 H -0.05 0.09 0.04 -0.55 8.60 8.13 1iylA1 GLU 440 HA -0.14 0.10 0.33 -0.75 4.29 3.84 1iylA1 GLU 440 HB2 -0.08 0.02 -0.00 -0.04 2.09 1.98 1iylA1 GLU 440 HB3 -0.12 -0.02 0.11 -0.04 1.99 1.92 1iylA1 GLU 440 HG2 -0.05 -0.02 0.07 -0.04 2.34 2.29 1iylA1 GLU 440 HG3 -0.04 0.00 0.08 -0.04 2.34 2.34 1iylA1 ASP 441 H -0.35 0.23 0.01 -0.55 8.40 7.74 1iylA1 ASP 441 HA -1.59 -0.11 0.15 -0.75 4.63 2.32 1iylA1 ASP 441 HB2 -0.26 0.06 0.09 -0.04 2.71 2.56 1iylA1 ASP 441 HB3 -0.69 -0.02 0.08 -0.04 2.70 2.03 1iylA1 GLN 442 H -0.23 -0.00 -0.24 -0.55 8.47 7.45 1iylA1 GLN 442 HA 0.03 0.12 0.78 -0.75 4.36 4.54 1iylA1 GLN 442 HB2 -0.06 0.29 -0.08 -0.04 2.15 2.26 1iylA1 GLN 442 HB3 0.01 -0.10 0.10 -0.04 2.02 2.00 1iylA1 GLN 442 HG2 -0.00 -0.13 -0.02 -0.04 2.40 2.21 1iylA1 GLN 442 HG3 0.01 -0.03 0.09 -0.04 2.39 2.42 1iylA1 GLN 442 HE21 -0.03 -0.12 -0.04 -0.04 6.97 6.74 1iylA1 GLN 442 HE22 -0.01 -0.07 0.07 -0.04 7.69 7.64 1iylA1 THR 443 H 0.33 0.11 -0.00 -0.55 8.28 8.17 1iylA1 THR 443 HA 0.33 -0.04 0.31 -0.75 4.39 4.23 1iylA1 THR 443 HB 0.15 -0.01 0.07 -0.04 4.32 4.49 1iylA1 THR 443 HG23 0.26 0.02 -0.18 -0.04 1.22 1.29 1iylA1 SER 444 H 0.12 0.34 0.17 -0.55 8.46 8.54 1iylA1 SER 444 HA 0.04 0.12 0.99 -0.75 4.49 4.88 1iylA1 SER 444 HB2 -0.02 0.07 -0.09 -0.04 3.95 3.87 1iylA1 SER 444 HB3 -0.08 0.13 0.12 -0.04 3.93 4.05 1iylA1 GLY 445 H -0.01 0.10 0.29 -0.55 8.43 8.27 1iylA1 GLY 445 HA2 0.08 0.01 0.52 -0.51 4.01 4.11 1iylA1 GLY 445 HA3 -0.00 -0.00 0.45 -0.51 4.01 3.95 1iylA1 ILE 446 H -0.17 0.21 -0.08 -0.55 8.25 7.66 1iylA1 ILE 446 HA -0.22 0.07 0.56 -0.75 4.18 3.84 1iylA1 ILE 446 HB -0.33 -0.06 0.19 -0.04 1.89 1.66 1iylA1 ILE 446 HG12 -0.29 0.08 0.01 -0.04 1.49 1.25 1iylA1 ILE 446 HG13 -0.80 -0.01 -0.04 -0.04 1.21 0.31 1iylA1 ILE 446 HG23 -0.53 -0.00 -0.07 -0.04 0.93 0.29 1iylA1 ILE 446 HD13 -0.34 0.01 -0.10 -0.04 0.88 0.40 1iylA1 GLY 447 H -0.14 0.45 0.36 -0.55 8.43 8.56 1iylA1 GLY 447 HA2 -0.57 0.09 0.92 -0.51 4.01 3.93 1iylA1 GLY 447 HA3 -0.15 0.05 0.42 -0.51 4.01 3.82 1iylA1 VAL 448 H -0.10 0.13 -0.03 -0.55 8.24 7.69 1iylA1 VAL 448 HA 0.34 0.18 0.85 -0.75 4.13 4.75 1iylA1 VAL 448 HB 0.08 0.04 -0.13 -0.04 2.12 2.06 1iylA1 VAL 448 HG13 0.02 0.03 -0.41 -0.04 0.97 0.58 1iylA1 VAL 448 HG23 -0.06 -0.02 -0.18 -0.04 0.95 0.65 1iylA1 VAL 449 H 0.12 0.25 0.04 -0.55 8.24 8.10 1iylA1 VAL 449 HA 0.09 0.15 0.85 -0.75 4.13 4.46 1iylA1 VAL 449 HB -0.04 -0.06 -0.06 -0.04 2.12 1.93 1iylA1 VAL 449 HG13 0.23 0.04 -0.13 -0.04 0.97 1.07 1iylA1 VAL 449 HG23 -0.23 0.04 -0.34 -0.04 0.95 0.37 1iylA1 LEU 450 H 0.11 0.21 0.07 -0.55 8.37 8.20 1iylA1 LEU 450 HA -0.05 0.22 0.81 -0.75 4.35 4.58 1iylA1 LEU 450 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.53 1iylA1 LEU 450 HB3 -0.03 0.04 -0.05 -0.04 1.64 1.55 1iylA1 LEU 450 HG 0.01 0.07 -0.23 -0.04 1.64 1.45 1iylA1 LEU 450 HD13 0.15 -0.03 -0.29 -0.04 0.93 0.71 1iylA1 LEU 450 HD23 0.02 0.00 -0.21 -0.04 0.89 0.66 1iylA1 LEU 451 H -0.19 0.22 -0.04 -0.55 8.37 7.81 1iylA1 LEU 451 HA -0.15 0.14 0.16 -0.75 4.35 3.75 1iylA1 LEU 451 HB2 -0.29 -0.00 0.02 -0.04 1.64 1.32 1iylA1 LEU 451 HB3 -0.31 0.04 -0.01 -0.04 1.64 1.32 1iylA1 LEU 451 HG -0.29 -0.00 0.03 -0.04 1.64 1.33 1iylA1 LEU 451 HD13 -0.27 0.02 -0.02 -0.04 0.93 0.63 1iylA1 LEU 451 HD23 -0.69 -0.00 -0.15 -0.04 0.89 0.01