============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 6 0.840 27.051 62.688 77.334 -99.200 -91.000 TRP 16 1.040 31.543 48.106 68.218 -99.200 -91.000 TRP6 16 1.020 29.210 47.782 68.450 -99.200 -91.000 TYR 35 0.840 39.208 73.594 53.291 -99.200 -91.000 HIS 51 0.900 18.766 59.292 58.940 -99.200 -91.000 TRP 71 1.040 24.408 65.197 64.348 -99.200 -91.000 TRP6 71 1.020 25.349 66.505 62.615 -99.200 -91.000 PHE 77 1.000 11.930 53.043 65.160 -99.200 -91.000 HIS 82 0.900 28.495 51.336 66.852 -99.200 -91.000 TYR 95 0.840 21.892 66.868 73.598 -99.200 -91.000 TRP 97 1.040 17.221 57.294 72.858 -99.200 -91.000 TRP6 97 1.020 17.199 59.458 73.812 -99.200 -91.000 TYR 105 0.840 13.022 63.440 65.321 -99.200 -91.000 TRP 107 1.040 14.557 66.689 75.820 -99.200 -91.000 TRP6 107 1.020 16.684 65.653 75.971 -99.200 -91.000 TYR 114 0.840 18.246 78.583 72.525 -99.200 -91.000 PHE 115 1.000 25.719 75.235 69.104 -99.200 -91.000 HIS 134 0.900 12.825 78.959 58.102 -99.200 -91.000 TYR 137 0.840 12.853 76.948 69.151 -99.200 -91.000 HIS 156 0.900 8.529 68.528 47.272 -99.200 -91.000 TYR 159 0.840 14.540 73.489 45.130 -99.200 -91.000 PHE 181 1.000 28.182 59.512 41.703 -99.200 -91.000 TYR 185 0.840 26.070 54.069 41.606 -99.200 -91.000 TYR 212 0.840 13.354 52.750 37.492 -99.200 -91.000 PHE 226 1.000 21.398 39.937 46.617 -99.200 -91.000 TYR 247 0.840 13.562 46.916 36.981 -99.200 -91.000 PHE 261 1.000 3.564 44.327 48.316 -99.200 -91.000 HIS 275 0.900 -2.932 49.720 47.787 -99.200 -91.000 PHE 276 1.000 -0.732 47.399 54.923 -99.200 -91.000 HIS 289 0.900 13.870 62.283 56.333 -99.200 -91.000 PHE 290 1.000 9.578 64.031 57.053 -99.200 -91.000 TRP 298 1.040 -6.637 49.401 57.188 -99.200 -91.000 TRP6 298 1.020 -6.138 47.090 57.009 -99.200 -91.000 TYR 316 0.840 1.076 44.777 62.254 -99.200 -91.000 HIS 340 0.900 22.435 54.992 51.412 -99.200 -91.000 PHE 343 1.000 34.274 55.038 47.792 -99.200 -91.000 PHE 348 1.000 27.485 62.377 56.083 -99.200 -91.000 TRP 358 1.040 31.599 80.499 59.288 -99.200 -91.000 TRP6 358 1.020 30.175 81.509 60.885 -99.200 -91.000 HIS 360 0.900 33.674 82.089 50.357 -99.200 -91.000 TYR 364 0.840 26.400 80.247 48.405 -99.200 -91.000 HIS 369 0.900 21.585 80.274 46.631 -99.200 -91.000 PHE 370 1.000 20.647 73.308 41.930 -99.200 -91.000 HIS 383 0.900 34.990 60.474 47.636 -99.200 -91.000 TYR 401 0.840 37.043 68.594 17.955 -99.200 -91.000 PHE 409 1.000 36.817 67.963 33.246 -99.200 -91.000 HIS 413 0.900 22.314 71.236 29.001 -99.200 -91.000 TYR 414 0.840 26.293 64.902 30.909 -99.200 -91.000 TYR 416 0.840 27.179 64.835 35.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7aA1 SER 2 HA 0.00 -0.13 0.20 -0.75 4.49 3.81 1a7aA1 SER 2 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 1a7aA1 SER 2 HB3 0.01 -0.00 0.00 -0.04 3.93 3.90 1a7aA1 ASP 3 H 0.01 -0.10 0.13 -0.55 8.40 7.90 1a7aA1 ASP 3 HA 0.02 0.22 0.85 -0.75 4.63 4.97 1a7aA1 ASP 3 HB2 0.04 -0.05 0.04 -0.04 2.71 2.70 1a7aA1 ASP 3 HB3 0.04 -0.03 -0.00 -0.04 2.70 2.67 1a7aA1 LYS 4 H 0.03 -0.13 0.11 -0.55 8.42 7.88 1a7aA1 LYS 4 HA 0.09 -0.08 0.34 -0.75 4.32 3.90 1a7aA1 LYS 4 HB2 0.00 -0.08 0.12 -0.04 1.87 1.87 1a7aA1 LYS 4 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 1a7aA1 LYS 4 HG2 0.04 0.23 -0.19 -0.04 1.46 1.50 1a7aA1 LYS 4 HG3 -0.03 -0.09 0.03 -0.04 1.46 1.33 1a7aA1 LYS 4 HD2 -0.05 -0.10 -0.01 -0.04 1.69 1.49 1a7aA1 LYS 4 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1a7aA1 LYS 4 HE2 -0.12 0.06 0.03 -0.04 2.99 2.92 1a7aA1 LYS 4 HE3 -0.22 -0.14 0.08 -0.04 2.99 2.67 1a7aA1 LEU 5 H 0.18 -0.03 0.16 -0.55 8.37 8.13 1a7aA1 LEU 5 HA 0.01 0.12 0.52 -0.75 4.35 4.25 1a7aA1 LEU 5 HB2 0.34 -0.04 0.09 -0.04 1.64 1.99 1a7aA1 LEU 5 HB3 0.01 0.12 0.20 -0.04 1.64 1.93 1a7aA1 LEU 5 HG 0.27 -0.08 0.10 -0.04 1.64 1.90 1a7aA1 LEU 5 HD13 0.26 -0.02 0.03 -0.04 0.93 1.16 1a7aA1 LEU 5 HD23 0.04 0.04 0.05 -0.04 0.89 0.98 1a7aA1 PRO 6 HA 0.06 0.13 0.42 -0.51 4.44 4.55 1a7aA1 PRO 6 HB2 0.11 0.02 0.06 -0.04 2.28 2.43 1a7aA1 PRO 6 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1a7aA1 PRO 6 HG2 -0.82 0.00 -0.03 -0.04 2.03 1.14 1a7aA1 PRO 6 HG3 -0.18 -0.01 0.05 -0.04 2.03 1.84 1a7aA1 PRO 6 HD2 -0.19 0.02 0.28 -0.04 3.68 3.75 1a7aA1 PRO 6 HD3 -0.07 0.18 0.20 -0.04 3.65 3.93 1a7aA1 TYR 7 H -0.17 0.13 -0.60 -0.55 8.29 7.10 1a7aA1 TYR 7 HA -1.11 0.13 0.27 -0.75 4.56 3.09 1a7aA1 TYR 7 HB2 -0.27 -0.04 0.30 -0.04 3.06 3.01 1a7aA1 TYR 7 HB3 -0.19 0.42 0.38 -0.04 2.98 3.54 1a7aA1 TYR 7 HD2 -0.03 0.08 -0.41 -0.04 7.15 6.75 1a7aA1 TYR 7 HE2 -0.00 -0.04 -0.11 -0.04 6.85 6.65 1a7aA1 LYS 8 H 0.02 0.70 0.24 -0.55 8.42 8.82 1a7aA1 LYS 8 HA 0.23 0.03 0.56 -0.75 4.32 4.40 1a7aA1 LYS 8 HB2 0.49 0.13 -0.14 -0.04 1.87 2.31 1a7aA1 LYS 8 HB3 0.79 -0.06 0.08 -0.04 1.79 2.56 1a7aA1 LYS 8 HG2 0.17 -0.06 -0.28 -0.04 1.46 1.25 1a7aA1 LYS 8 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 1a7aA1 LYS 8 HD2 0.11 0.05 -0.04 -0.04 1.69 1.76 1a7aA1 LYS 8 HD3 0.68 -0.04 -0.08 -0.04 1.68 2.19 1a7aA1 LYS 8 HE2 -0.91 -0.04 -0.11 -0.04 2.99 1.89 1a7aA1 LYS 8 HE3 -0.33 0.03 -0.04 -0.04 2.99 2.61 1a7aA1 VAL 9 H 0.25 0.21 0.09 -0.55 8.24 8.24 1a7aA1 VAL 9 HA 0.41 0.40 0.90 -0.75 4.13 5.09 1a7aA1 VAL 9 HB 0.14 -0.12 0.03 -0.04 2.12 2.13 1a7aA1 VAL 9 HG13 0.07 0.05 -0.34 -0.04 0.97 0.71 1a7aA1 VAL 9 HG23 0.08 -0.03 -0.28 -0.04 0.95 0.68 1a7aA1 ALA 10 H 0.24 0.11 0.16 -0.55 8.40 8.37 1a7aA1 ALA 10 HA -0.09 0.15 0.42 -0.75 4.34 4.06 1a7aA1 ALA 10 HB3 0.15 -0.02 0.12 -0.04 1.41 1.62 1a7aA1 ASP 11 H 0.09 0.05 -0.18 -0.55 8.40 7.82 1a7aA1 ASP 11 HA 0.05 0.19 0.57 -0.75 4.63 4.69 1a7aA1 ASP 11 HB2 0.05 0.22 -0.16 -0.04 2.71 2.78 1a7aA1 ASP 11 HB3 0.09 -0.07 0.04 -0.04 2.70 2.72 1a7aA1 ILE 12 H 0.06 0.31 0.04 -0.55 8.25 8.11 1a7aA1 ILE 12 HA -0.00 0.04 0.30 -0.75 4.18 3.77 1a7aA1 ILE 12 HB 0.08 0.05 0.08 -0.04 1.89 2.06 1a7aA1 ILE 12 HG12 0.02 0.10 -0.03 -0.04 1.49 1.54 1a7aA1 ILE 12 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.13 1a7aA1 ILE 12 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 1a7aA1 ILE 12 HD13 -0.23 0.01 0.01 -0.04 0.88 0.63 1a7aA1 GLY 13 H 0.05 0.05 -0.56 -0.55 8.43 7.43 1a7aA1 GLY 13 HA2 0.05 0.11 0.35 -0.51 4.01 4.00 1a7aA1 GLY 13 HA3 0.06 0.06 0.24 -0.51 4.01 3.86 1a7aA1 LEU 14 H 0.10 0.55 -0.25 -0.55 8.37 8.23 1a7aA1 LEU 14 HA 0.24 0.06 0.45 -0.75 4.35 4.35 1a7aA1 LEU 14 HB2 0.15 0.15 0.00 -0.04 1.64 1.90 1a7aA1 LEU 14 HB3 0.28 -0.13 0.09 -0.04 1.64 1.84 1a7aA1 LEU 14 HG 0.45 0.02 0.03 -0.04 1.64 2.10 1a7aA1 LEU 14 HD13 0.15 0.03 -0.07 -0.04 0.93 0.99 1a7aA1 LEU 14 HD23 0.20 -0.03 -0.05 -0.04 0.89 0.97 1a7aA1 ALA 15 H 0.06 0.56 -0.52 -0.55 8.40 7.96 1a7aA1 ALA 15 HA 0.01 -0.03 0.24 -0.75 4.34 3.81 1a7aA1 ALA 15 HB3 0.01 0.05 0.03 -0.04 1.41 1.45 1a7aA1 ALA 16 H 0.09 0.26 -0.19 -0.55 8.40 8.01 1a7aA1 ALA 16 HA 0.07 0.08 0.38 -0.75 4.34 4.12 1a7aA1 ALA 16 HB3 0.09 0.01 0.10 -0.04 1.41 1.56 1a7aA1 TRP 17 H 0.32 0.14 -0.06 -0.55 7.97 7.83 1a7aA1 TRP 17 HA 0.05 0.02 0.38 -0.75 4.62 4.32 1a7aA1 TRP 17 HB2 0.02 0.01 0.12 -0.04 3.23 3.34 1a7aA1 TRP 17 HB3 0.06 0.05 0.12 -0.04 3.23 3.42 1a7aA1 TRP 17 HD1 0.05 -0.02 0.11 -0.04 7.22 7.32 1a7aA1 TRP 17 HE1 -0.01 0.04 0.01 -0.04 10.20 10.20 1a7aA1 TRP 17 HE3 -0.05 -0.02 0.02 -0.04 7.59 7.51 1a7aA1 TRP 17 HZ2 -0.18 0.06 0.00 -0.04 7.44 7.28 1a7aA1 TRP 17 HZ3 -0.16 -0.03 0.02 -0.04 7.13 6.92 1a7aA1 TRP 17 HH2 -0.23 0.06 0.01 -0.04 7.19 6.99 1a7aA1 GLY 18 H 0.15 0.50 -0.49 -0.55 8.43 8.04 1a7aA1 GLY 18 HA2 -0.27 -0.17 0.18 -0.51 4.01 3.24 1a7aA1 GLY 18 HA3 -0.09 0.17 0.28 -0.51 4.01 3.86 1a7aA1 ARG 19 H 0.01 0.59 0.08 -0.55 8.46 8.59 1a7aA1 ARG 19 HA -0.03 -0.02 0.36 -0.75 4.34 3.89 1a7aA1 ARG 19 HB2 0.03 0.16 0.21 -0.04 1.90 2.26 1a7aA1 ARG 19 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 1a7aA1 ARG 19 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 1a7aA1 ARG 19 HG3 0.00 0.00 0.02 -0.04 1.67 1.65 1a7aA1 ARG 19 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 1a7aA1 ARG 19 HD3 -0.03 -0.10 0.04 -0.04 3.22 3.09 1a7aA1 LYS 20 H 0.11 0.39 -0.20 -0.55 8.42 8.17 1a7aA1 LYS 20 HA 0.09 0.00 0.31 -0.75 4.32 3.97 1a7aA1 LYS 20 HB2 0.33 0.17 0.18 -0.04 1.87 2.51 1a7aA1 LYS 20 HB3 0.21 -0.03 0.03 -0.04 1.79 1.96 1a7aA1 LYS 20 HG2 0.20 0.20 -0.01 -0.04 1.46 1.81 1a7aA1 LYS 20 HG3 0.30 -0.08 0.01 -0.04 1.46 1.66 1a7aA1 LYS 20 HD2 0.10 -0.04 -0.05 -0.04 1.69 1.67 1a7aA1 LYS 20 HD3 0.11 0.00 -0.00 -0.04 1.68 1.75 1a7aA1 LYS 20 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 1a7aA1 LYS 20 HE3 0.08 0.02 -0.04 -0.04 2.99 3.01 1a7aA1 ALA 21 H 0.01 0.52 -0.12 -0.55 8.40 8.26 1a7aA1 ALA 21 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 1a7aA1 ALA 21 HB3 -0.13 -0.00 0.11 -0.04 1.41 1.35 1a7aA1 LEU 22 H -0.09 0.59 0.03 -0.55 8.37 8.36 1a7aA1 LEU 22 HA -0.06 -0.05 0.35 -0.75 4.35 3.84 1a7aA1 LEU 22 HB2 -0.05 0.05 0.10 -0.04 1.64 1.70 1a7aA1 LEU 22 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.51 1a7aA1 LEU 22 HG -0.12 0.09 -0.21 -0.04 1.64 1.36 1a7aA1 LEU 22 HD13 -0.11 0.01 -0.13 -0.04 0.93 0.66 1a7aA1 LEU 22 HD23 -0.17 -0.03 0.02 -0.04 0.89 0.67 1a7aA1 ASP 23 H -0.01 0.91 -0.03 -0.55 8.40 8.72 1a7aA1 ASP 23 HA 0.00 -0.03 0.31 -0.75 4.63 4.17 1a7aA1 ASP 23 HB2 0.03 0.27 0.15 -0.04 2.71 3.12 1a7aA1 ASP 23 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.58 1a7aA1 ILE 24 H 0.03 0.43 -0.24 -0.55 8.25 7.92 1a7aA1 ILE 24 HA 0.04 0.06 0.60 -0.75 4.18 4.12 1a7aA1 ILE 24 HB 0.05 0.06 0.16 -0.04 1.89 2.12 1a7aA1 ILE 24 HG12 0.05 -0.03 0.00 -0.04 1.49 1.47 1a7aA1 ILE 24 HG13 0.05 0.14 0.04 -0.04 1.21 1.40 1a7aA1 ILE 24 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 1a7aA1 ILE 24 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.85 1a7aA1 ALA 25 H 0.02 0.69 0.09 -0.55 8.40 8.66 1a7aA1 ALA 25 HA 0.05 -0.05 0.40 -0.75 4.34 3.99 1a7aA1 ALA 25 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1a7aA1 GLU 26 H 0.02 0.64 -0.25 -0.55 8.60 8.46 1a7aA1 GLU 26 HA 0.02 0.01 0.34 -0.75 4.29 3.91 1a7aA1 GLU 26 HB2 0.01 0.11 0.00 -0.04 2.09 2.17 1a7aA1 GLU 26 HB3 0.01 -0.01 0.00 -0.04 1.99 1.94 1a7aA1 GLU 26 HG2 -0.01 -0.08 -0.05 -0.04 2.34 2.15 1a7aA1 GLU 26 HG3 -0.01 0.36 -0.17 -0.04 2.34 2.48 1a7aA1 ASN 27 H 0.04 0.32 -0.36 -0.55 8.53 7.98 1a7aA1 ASN 27 HA 0.04 0.08 0.48 -0.75 4.76 4.61 1a7aA1 ASN 27 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 1a7aA1 ASN 27 HB3 0.04 0.04 0.06 -0.04 2.79 2.88 1a7aA1 ASN 27 HD21 0.02 -0.04 0.04 -0.04 7.03 7.00 1a7aA1 ASN 27 HD22 0.03 -0.02 0.04 -0.04 7.74 7.74 1a7aA1 GLU 28 H 0.07 0.38 -0.73 -0.55 8.60 7.77 1a7aA1 GLU 28 HA 0.18 0.17 0.71 -0.75 4.29 4.59 1a7aA1 GLU 28 HB2 0.10 0.13 0.12 -0.04 2.09 2.40 1a7aA1 GLU 28 HB3 0.20 -0.19 0.05 -0.04 1.99 2.01 1a7aA1 GLU 28 HG2 0.08 0.09 -0.17 -0.04 2.34 2.30 1a7aA1 GLU 28 HG3 0.09 -0.12 -0.01 -0.04 2.34 2.26 1a7aA1 PRO 30 HA -0.04 -0.00 0.24 -0.51 4.44 4.13 1a7aA1 PRO 30 HB2 -0.16 0.15 0.04 -0.04 2.28 2.26 1a7aA1 PRO 30 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1a7aA1 PRO 30 HG2 -0.46 -0.06 0.13 -0.04 2.03 1.60 1a7aA1 PRO 30 HG3 0.14 -0.08 -0.01 -0.04 2.03 2.03 1a7aA1 PRO 30 HD2 0.12 0.27 1.18 -0.04 3.68 5.22 1a7aA1 PRO 30 HD3 0.14 0.02 -1.23 -0.04 3.65 2.54 1a7aA1 GLY 31 H -0.24 0.12 0.08 -0.55 8.43 7.84 1a7aA1 GLY 31 HA2 -0.23 0.06 0.40 -0.51 4.01 3.73 1a7aA1 GLY 31 HA3 -0.03 -0.02 0.28 -0.51 4.01 3.73 1a7aA1 LEU 32 H 0.05 0.04 -0.04 -0.55 8.37 7.87 1a7aA1 LEU 32 HA 0.03 0.04 0.14 -0.75 4.35 3.81 1a7aA1 LEU 32 HB2 0.03 0.03 0.00 -0.04 1.64 1.66 1a7aA1 LEU 32 HB3 0.01 0.04 0.02 -0.04 1.64 1.68 1a7aA1 LEU 32 HG 0.11 -0.01 0.01 -0.04 1.64 1.72 1a7aA1 LEU 32 HD13 0.10 -0.01 -0.18 -0.04 0.93 0.80 1a7aA1 LEU 32 HD23 0.10 -0.04 -0.22 -0.04 0.89 0.69 1a7aA1 ARG 34 HA -0.01 -0.18 0.21 -0.75 4.34 3.60 1a7aA1 ARG 34 HB2 -0.05 0.29 0.31 -0.04 1.90 2.41 1a7aA1 ARG 34 HB3 -0.00 -0.14 0.10 -0.04 1.80 1.72 1a7aA1 ARG 34 HG2 -0.05 0.04 0.13 -0.04 1.67 1.75 1a7aA1 ARG 34 HG3 -0.05 -0.07 0.08 -0.04 1.67 1.59 1a7aA1 ARG 34 HD2 -0.01 -0.05 0.07 -0.04 3.22 3.19 1a7aA1 ARG 34 HD3 -0.02 -0.06 0.04 -0.04 3.22 3.14 1a7aA1 ARG 36 HA 0.07 -0.04 0.36 -0.75 4.34 3.98 1a7aA1 ARG 36 HB2 0.01 -0.01 -0.06 -0.04 1.90 1.80 1a7aA1 ARG 36 HB3 0.01 -0.07 -0.08 -0.04 1.80 1.63 1a7aA1 ARG 36 HG2 0.00 -0.02 0.11 -0.04 1.67 1.72 1a7aA1 ARG 36 HG3 0.01 0.27 0.13 -0.04 1.67 2.03 1a7aA1 ARG 36 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1a7aA1 ARG 36 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1a7aA1 GLU 37 H 0.02 0.33 -0.52 -0.55 8.60 7.88 1a7aA1 GLU 37 HA -0.00 0.03 0.53 -0.75 4.29 4.09 1a7aA1 GLU 37 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.11 1a7aA1 GLU 37 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1a7aA1 GLU 37 HG2 -0.00 0.11 -0.03 -0.04 2.34 2.38 1a7aA1 GLU 37 HG3 -0.01 0.09 -0.07 -0.04 2.34 2.30 1a7aA1 ARG 38 H 0.02 0.21 -0.11 -0.55 8.46 8.03 1a7aA1 ARG 38 HA -0.15 0.14 0.93 -0.75 4.34 4.51 1a7aA1 ARG 38 HB2 -0.10 0.04 0.03 -0.04 1.90 1.83 1a7aA1 ARG 38 HB3 -0.08 0.11 0.01 -0.04 1.80 1.80 1a7aA1 ARG 38 HG2 -1.03 -0.02 -0.11 -0.04 1.67 0.47 1a7aA1 ARG 38 HG3 -0.29 -0.06 0.08 -0.04 1.67 1.35 1a7aA1 ARG 38 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1a7aA1 ARG 38 HD3 0.04 0.06 -0.08 -0.04 3.22 3.20 1a7aA1 TYR 39 H 0.10 0.18 -0.02 -0.55 8.29 8.00 1a7aA1 TYR 39 HA 0.01 0.18 1.08 -0.75 4.56 5.07 1a7aA1 TYR 39 HB2 0.01 0.09 -0.01 -0.04 3.06 3.11 1a7aA1 TYR 39 HB3 0.02 -0.01 0.12 -0.04 2.98 3.07 1a7aA1 TYR 39 HD2 0.02 0.03 -0.09 -0.04 7.15 7.07 1a7aA1 TYR 39 HE2 0.03 -0.00 -0.09 -0.04 6.85 6.75 1a7aA1 SER 40 H 0.05 0.42 0.12 -0.55 8.46 8.51 1a7aA1 SER 40 HA 0.05 0.28 0.36 -0.75 4.49 4.43 1a7aA1 SER 40 HB2 0.02 0.15 0.14 -0.04 3.95 4.23 1a7aA1 SER 40 HB3 0.01 -0.12 0.07 -0.04 3.93 3.85 1a7aA1 ALA 41 H 0.01 0.01 -0.39 -0.55 8.40 7.48 1a7aA1 ALA 41 HA 0.02 0.12 0.51 -0.75 4.34 4.23 1a7aA1 ALA 41 HB3 -0.00 -0.03 0.02 -0.04 1.41 1.36 1a7aA1 SER 42 H 0.03 0.03 -0.05 -0.55 8.46 7.92 1a7aA1 SER 42 HA 0.04 -0.01 0.30 -0.75 4.49 4.07 1a7aA1 SER 42 HB2 0.09 -0.00 0.06 -0.04 3.95 4.06 1a7aA1 SER 42 HB3 0.04 -0.07 0.12 -0.04 3.93 3.98 1a7aA1 LYS 43 H 0.09 0.40 -0.51 -0.55 8.42 7.84 1a7aA1 LYS 43 HA 0.06 0.10 0.27 -0.75 4.32 3.99 1a7aA1 LYS 43 HB2 0.05 0.04 -0.01 -0.04 1.87 1.90 1a7aA1 LYS 43 HB3 0.03 -0.07 0.16 -0.04 1.79 1.87 1a7aA1 LYS 43 HG2 0.03 0.32 -0.12 -0.04 1.46 1.65 1a7aA1 LYS 43 HG3 0.02 -0.18 -0.01 -0.04 1.46 1.25 1a7aA1 LYS 43 HD2 0.01 -0.15 -0.17 -0.04 1.69 1.35 1a7aA1 LYS 43 HD3 0.03 0.18 0.02 -0.04 1.68 1.87 1a7aA1 LYS 43 HE2 0.02 0.17 0.18 -0.04 2.99 3.32 1a7aA1 LYS 43 HE3 0.01 -0.21 0.05 -0.04 2.99 2.80 1a7aA1 PRO 44 HA 0.13 0.07 0.35 -0.51 4.44 4.48 1a7aA1 PRO 44 HB2 0.05 0.00 -0.03 -0.04 2.28 2.26 1a7aA1 PRO 44 HB3 0.18 -0.04 0.05 -0.04 2.02 2.17 1a7aA1 PRO 44 HG2 -0.03 0.03 0.02 -0.04 2.03 2.02 1a7aA1 PRO 44 HG3 -0.06 -0.04 0.02 -0.04 2.03 1.91 1a7aA1 PRO 44 HD2 0.16 0.28 0.20 -0.04 3.68 4.29 1a7aA1 PRO 44 HD3 0.26 -0.04 -0.05 -0.04 3.65 3.78 1a7aA1 LEU 45 H 0.00 0.34 -0.38 -0.55 8.37 7.79 1a7aA1 LEU 45 HA -0.13 0.13 0.62 -0.75 4.35 4.21 1a7aA1 LEU 45 HB2 -0.12 0.09 -0.40 -0.04 1.64 1.17 1a7aA1 LEU 45 HB3 -0.30 -0.11 -0.05 -0.04 1.64 1.14 1a7aA1 LEU 45 HG -0.09 -0.04 -0.15 -0.04 1.64 1.32 1a7aA1 LEU 45 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 1a7aA1 LEU 45 HD23 -0.09 -0.00 -0.26 -0.04 0.89 0.50 1a7aA1 LYS 46 H 0.07 0.51 -0.24 -0.55 8.42 8.21 1a7aA1 LYS 46 HA -0.04 0.36 0.63 -0.75 4.32 4.52 1a7aA1 LYS 46 HB2 0.05 0.14 0.27 -0.04 1.87 2.29 1a7aA1 LYS 46 HB3 0.12 -0.02 0.18 -0.04 1.79 2.02 1a7aA1 LYS 46 HG2 0.08 -0.06 -0.13 -0.04 1.46 1.30 1a7aA1 LYS 46 HG3 0.03 -0.06 0.11 -0.04 1.46 1.50 1a7aA1 LYS 46 HD2 0.04 0.02 0.07 -0.04 1.69 1.77 1a7aA1 LYS 46 HD3 0.06 0.02 0.05 -0.04 1.68 1.77 1a7aA1 LYS 46 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1a7aA1 LYS 46 HE3 0.03 -0.06 0.02 -0.04 2.99 2.94 1a7aA1 GLY 47 H -0.07 0.16 0.29 -0.55 8.43 8.27 1a7aA1 GLY 47 HA2 0.00 -0.09 0.39 -0.51 4.01 3.81 1a7aA1 GLY 47 HA3 0.25 0.12 0.59 -0.51 4.01 4.46 1a7aA1 ALA 48 H -0.71 0.61 -0.37 -0.55 8.40 7.38 1a7aA1 ALA 48 HA -1.56 0.04 0.57 -0.75 4.34 2.63 1a7aA1 ALA 48 HB3 -1.38 0.02 0.03 -0.04 1.41 0.04 1a7aA1 ARG 49 H -0.53 0.10 0.15 -0.55 8.46 7.63 1a7aA1 ARG 49 HA -0.56 0.22 0.83 -0.75 4.34 4.07 1a7aA1 ARG 49 HB2 -0.59 -0.04 0.19 -0.04 1.90 1.42 1a7aA1 ARG 49 HB3 -1.78 0.01 -0.05 -0.04 1.80 -0.07 1a7aA1 ARG 49 HG2 -0.46 -0.06 -0.11 -0.04 1.67 1.00 1a7aA1 ARG 49 HG3 -0.34 0.14 -0.23 -0.04 1.67 1.20 1a7aA1 ARG 49 HD2 -0.48 -0.02 -0.25 -0.04 3.22 2.43 1a7aA1 ARG 49 HD3 -0.13 -0.12 -0.22 -0.04 3.22 2.71 1a7aA1 ILE 50 H -0.19 0.67 0.02 -0.55 8.25 8.19 1a7aA1 ILE 50 HA -0.14 0.06 0.67 -0.75 4.18 4.01 1a7aA1 ILE 50 HB 0.04 0.05 0.08 -0.04 1.89 2.02 1a7aA1 ILE 50 HG12 -0.17 0.02 -0.14 -0.04 1.49 1.16 1a7aA1 ILE 50 HG13 -0.24 0.03 -0.18 -0.04 1.21 0.79 1a7aA1 ILE 50 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.62 1a7aA1 ILE 50 HD13 -0.09 0.00 -0.13 -0.04 0.88 0.62 1a7aA1 ALA 51 H -0.08 0.21 0.22 -0.55 8.40 8.20 1a7aA1 ALA 51 HA 0.05 0.32 0.88 -0.75 4.34 4.84 1a7aA1 ALA 51 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.32 1a7aA1 GLY 52 H -0.26 0.72 0.32 -0.55 8.43 8.67 1a7aA1 GLY 52 HA2 -0.80 0.27 0.95 -0.51 4.01 3.93 1a7aA1 GLY 52 HA3 -2.33 -0.00 0.34 -0.51 4.01 1.50 1a7aA1 CYS 53 H -0.70 0.49 0.20 -0.55 8.50 7.94 1a7aA1 CYS 53 HA -0.55 0.40 0.70 -0.75 4.58 4.38 1a7aA1 CYS 53 HB2 -0.33 0.15 -0.16 -0.04 2.97 2.59 1a7aA1 CYS 53 HB3 -0.26 -0.24 0.21 -0.04 2.97 2.64 1a7aA1 LEU 54 H -0.42 0.56 0.08 -0.55 8.37 8.03 1a7aA1 LEU 54 HA -0.10 -0.03 0.83 -0.75 4.35 4.30 1a7aA1 LEU 54 HB2 0.03 -0.01 -0.27 -0.04 1.64 1.34 1a7aA1 LEU 54 HB3 0.55 0.12 -0.02 -0.04 1.64 2.25 1a7aA1 LEU 54 HG 0.21 -0.15 0.00 -0.04 1.64 1.67 1a7aA1 LEU 54 HD13 0.44 0.02 -0.15 -0.04 0.93 1.20 1a7aA1 LEU 54 HD23 0.47 0.03 -0.27 -0.04 0.89 1.07 1a7aA1 HIS 55 H -0.39 0.09 0.10 -0.55 8.41 7.67 1a7aA1 HIS 55 HA 0.16 -0.10 0.18 -0.75 4.63 4.12 1a7aA1 HIS 55 HB2 0.16 0.06 -0.04 -0.04 3.26 3.40 1a7aA1 HIS 55 HB3 0.12 0.18 -0.03 -0.04 3.20 3.43 1a7aA1 HIS 55 HD2 0.09 0.03 0.00 -0.04 6.97 7.04 1a7aA1 HIS 55 HE1 0.11 0.04 -0.05 -0.04 7.75 7.80 1a7aA1 THR 57 HA -0.01 -0.10 0.30 -0.75 4.39 3.83 1a7aA1 THR 57 HB 0.03 -0.00 0.04 -0.04 4.32 4.34 1a7aA1 THR 57 HG23 0.10 0.05 -0.23 -0.04 1.22 1.10 1a7aA1 VAL 58 H -0.09 0.16 0.09 -0.55 8.24 7.85 1a7aA1 VAL 58 HA -0.19 0.04 0.34 -0.75 4.13 3.56 1a7aA1 VAL 58 HB -0.05 -0.00 0.11 -0.04 2.12 2.14 1a7aA1 VAL 58 HG13 -0.07 0.03 -0.25 -0.04 0.97 0.64 1a7aA1 VAL 58 HG23 -0.28 0.00 0.04 -0.04 0.95 0.67 1a7aA1 GLU 59 H 0.04 0.11 -0.18 -0.55 8.60 8.01 1a7aA1 GLU 59 HA 0.08 0.10 0.31 -0.75 4.29 4.02 1a7aA1 GLU 59 HB2 0.23 -0.08 -0.01 -0.04 2.09 2.19 1a7aA1 GLU 59 HB3 0.30 0.08 -0.06 -0.04 1.99 2.26 1a7aA1 GLU 59 HG2 0.07 0.12 -0.14 -0.04 2.34 2.34 1a7aA1 GLU 59 HG3 0.08 0.05 0.02 -0.04 2.34 2.45 1a7aA1 THR 60 H 0.14 0.10 -0.24 -0.55 8.28 7.73 1a7aA1 THR 60 HA -0.44 -0.05 0.28 -0.75 4.39 3.43 1a7aA1 THR 60 HB -0.11 0.22 -0.01 -0.04 4.32 4.39 1a7aA1 THR 60 HG23 -0.31 -0.02 -0.15 -0.04 1.22 0.71 1a7aA1 ALA 61 H -0.17 0.56 -0.32 -0.55 8.40 7.93 1a7aA1 ALA 61 HA -0.35 -0.00 0.34 -0.75 4.34 3.57 1a7aA1 ALA 61 HB3 -0.19 0.03 0.05 -0.04 1.41 1.26 1a7aA1 VAL 62 H -0.11 0.47 -0.07 -0.55 8.24 7.97 1a7aA1 VAL 62 HA -0.10 0.01 0.36 -0.75 4.13 3.64 1a7aA1 VAL 62 HB -0.01 0.12 0.09 -0.04 2.12 2.28 1a7aA1 VAL 62 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.83 1a7aA1 VAL 62 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.86 1a7aA1 LEU 63 H -0.27 0.35 -0.29 -0.55 8.37 7.62 1a7aA1 LEU 63 HA -0.20 0.05 0.40 -0.75 4.35 3.85 1a7aA1 LEU 63 HB2 -0.85 -0.08 0.02 -0.04 1.64 0.69 1a7aA1 LEU 63 HB3 -0.75 0.21 0.17 -0.04 1.64 1.23 1a7aA1 LEU 63 HG -0.37 0.03 -0.34 -0.04 1.64 0.92 1a7aA1 LEU 63 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1a7aA1 LEU 63 HD23 -0.83 -0.03 -0.09 -0.04 0.89 -0.11 1a7aA1 ILE 64 H -0.53 0.77 0.02 -0.55 8.25 7.96 1a7aA1 ILE 64 HA -0.43 -0.01 0.29 -0.75 4.18 3.27 1a7aA1 ILE 64 HB -0.43 0.10 0.12 -0.04 1.89 1.64 1a7aA1 ILE 64 HG12 -1.81 -0.07 -0.07 -0.04 1.49 -0.50 1a7aA1 ILE 64 HG13 -1.05 0.40 0.01 -0.04 1.21 0.53 1a7aA1 ILE 64 HG23 -0.28 -0.01 -0.20 -0.04 0.93 0.40 1a7aA1 ILE 64 HD13 -1.16 -0.03 -0.21 -0.04 0.88 -0.56 1a7aA1 GLU 65 H -0.21 0.58 -0.20 -0.55 8.60 8.23 1a7aA1 GLU 65 HA -0.11 0.04 0.43 -0.75 4.29 3.91 1a7aA1 GLU 65 HB2 -0.11 0.09 0.07 -0.04 2.09 2.10 1a7aA1 GLU 65 HB3 -0.07 -0.03 -0.00 -0.04 1.99 1.84 1a7aA1 GLU 65 HG2 -0.09 0.01 -0.00 -0.04 2.34 2.22 1a7aA1 GLU 65 HG3 -0.14 0.03 -0.00 -0.04 2.34 2.18 1a7aA1 THR 66 H -0.13 0.40 -0.34 -0.55 8.28 7.67 1a7aA1 THR 66 HA -0.04 0.00 0.45 -0.75 4.39 4.04 1a7aA1 THR 66 HB -0.09 0.08 0.21 -0.04 4.32 4.48 1a7aA1 THR 66 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 1a7aA1 LEU 67 H -0.12 0.58 -0.09 -0.55 8.37 8.20 1a7aA1 LEU 67 HA -0.07 0.00 0.32 -0.75 4.35 3.85 1a7aA1 LEU 67 HB2 -0.08 0.17 0.08 -0.04 1.64 1.77 1a7aA1 LEU 67 HB3 -0.06 -0.01 -0.07 -0.04 1.64 1.46 1a7aA1 LEU 67 HG -0.11 0.11 -0.07 -0.04 1.64 1.53 1a7aA1 LEU 67 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 1a7aA1 LEU 67 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1a7aA1 VAL 68 H -0.08 0.39 -0.29 -0.55 8.24 7.71 1a7aA1 VAL 68 HA -0.05 0.11 0.43 -0.75 4.13 3.88 1a7aA1 VAL 68 HB -0.06 0.09 0.19 -0.04 2.12 2.30 1a7aA1 VAL 68 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1a7aA1 VAL 68 HG23 -0.05 0.05 0.03 -0.04 0.95 0.95 1a7aA1 THR 69 H -0.04 0.69 -0.01 -0.55 8.28 8.37 1a7aA1 THR 69 HA -0.01 -0.02 0.42 -0.75 4.39 4.03 1a7aA1 THR 69 HB -0.01 0.14 0.17 -0.04 4.32 4.57 1a7aA1 THR 69 HG23 0.01 -0.04 0.02 -0.04 1.22 1.17 1a7aA1 LEU 70 H -0.03 0.40 -0.60 -0.55 8.37 7.60 1a7aA1 LEU 70 HA 0.04 0.11 0.54 -0.75 4.35 4.28 1a7aA1 LEU 70 HB2 -0.05 0.19 0.07 -0.04 1.64 1.81 1a7aA1 LEU 70 HB3 -0.04 -0.21 0.02 -0.04 1.64 1.37 1a7aA1 LEU 70 HG 0.08 -0.08 -0.08 -0.04 1.64 1.53 1a7aA1 LEU 70 HD13 0.04 0.10 -0.15 -0.04 0.93 0.87 1a7aA1 LEU 70 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.63 1a7aA1 GLY 71 H -0.03 0.64 -0.44 -0.55 8.43 8.05 1a7aA1 GLY 71 HA2 -0.03 0.03 0.25 -0.51 4.01 3.76 1a7aA1 GLY 71 HA3 -0.02 0.03 0.47 -0.51 4.01 3.98 1a7aA1 ALA 72 H -0.08 0.28 0.02 -0.55 8.40 8.07 1a7aA1 ALA 72 HA -0.21 0.25 1.00 -0.75 4.34 4.61 1a7aA1 ALA 72 HB3 -0.21 -0.04 -0.10 -0.04 1.41 1.01 1a7aA1 GLU 73 H -0.15 0.44 0.26 -0.55 8.60 8.60 1a7aA1 GLU 73 HA 0.05 0.03 0.50 -0.75 4.29 4.12 1a7aA1 GLU 73 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.09 1a7aA1 GLU 73 HB3 0.25 -0.03 0.08 -0.04 1.99 2.24 1a7aA1 GLU 73 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 1a7aA1 GLU 73 HG3 -0.08 0.10 0.04 -0.04 2.34 2.36 1a7aA1 VAL 74 H 0.14 0.21 0.22 -0.55 8.24 8.26 1a7aA1 VAL 74 HA 0.29 0.27 0.91 -0.75 4.13 4.85 1a7aA1 VAL 74 HB 0.07 -0.04 -0.01 -0.04 2.12 2.11 1a7aA1 VAL 74 HG13 0.31 -0.03 -0.17 -0.04 0.97 1.04 1a7aA1 VAL 74 HG23 0.03 0.07 -0.36 -0.04 0.95 0.65 1a7aA1 GLN 75 H 0.27 0.62 0.34 -0.55 8.47 9.16 1a7aA1 GLN 75 HA 0.06 0.24 0.88 -0.75 4.36 4.79 1a7aA1 GLN 75 HB2 -0.35 0.08 0.12 -0.04 2.15 1.96 1a7aA1 GLN 75 HB3 -0.21 -0.01 0.08 -0.04 2.02 1.85 1a7aA1 GLN 75 HG2 -0.29 0.11 -0.03 -0.04 2.40 2.14 1a7aA1 GLN 75 HG3 -1.25 -0.12 -0.37 -0.04 2.39 0.61 1a7aA1 GLN 75 HE21 -0.44 0.10 0.08 -0.04 6.97 6.66 1a7aA1 GLN 75 HE22 -0.52 -0.11 -0.01 -0.04 7.69 7.01 1a7aA1 TRP 76 H 0.27 0.80 0.32 -0.55 7.97 8.82 1a7aA1 TRP 76 HA -0.03 0.28 1.12 -0.75 4.62 5.24 1a7aA1 TRP 76 HB2 -0.03 0.03 -0.30 -0.04 3.23 2.89 1a7aA1 TRP 76 HB3 -0.02 -0.07 -0.08 -0.04 3.23 3.02 1a7aA1 TRP 76 HD1 -0.02 -0.16 -0.35 -0.04 7.22 6.66 1a7aA1 TRP 76 HE1 -0.03 0.43 0.02 -0.04 10.20 10.58 1a7aA1 TRP 76 HE3 -0.05 0.10 -0.17 -0.04 7.59 7.43 1a7aA1 TRP 76 HZ2 -0.10 -0.08 -0.08 -0.04 7.44 7.14 1a7aA1 TRP 76 HZ3 -0.10 0.07 -0.12 -0.04 7.13 6.95 1a7aA1 TRP 76 HH2 -0.15 -0.01 -0.11 -0.04 7.19 6.88 1a7aA1 SER 77 H -0.59 0.51 0.26 -0.55 8.46 8.09 1a7aA1 SER 77 HA 0.12 0.08 0.53 -0.75 4.49 4.47 1a7aA1 SER 77 HB2 -0.14 -0.02 0.07 -0.04 3.95 3.82 1a7aA1 SER 77 HB3 -0.11 0.16 -0.33 -0.04 3.93 3.61 1a7aA1 SER 78 H 0.04 0.18 0.12 -0.55 8.46 8.25 1a7aA1 SER 78 HA 0.14 0.24 0.24 -0.75 4.49 4.35 1a7aA1 SER 78 HB2 0.14 0.04 0.01 -0.04 3.95 4.10 1a7aA1 SER 78 HB3 0.10 0.06 0.03 -0.04 3.93 4.08 1a7aA1 CYS 79 H -0.04 0.04 -0.13 -0.55 8.50 7.81 1a7aA1 CYS 79 HA 0.21 0.22 0.63 -0.75 4.58 4.89 1a7aA1 CYS 79 HB2 0.10 0.02 0.30 -0.04 2.97 3.34 1a7aA1 CYS 79 HB3 -0.09 0.33 -0.06 -0.04 2.97 3.10 1a7aA1 ASN 80 H 0.17 0.16 -0.37 -0.55 8.53 7.94 1a7aA1 ASN 80 HA -0.27 0.14 0.52 -0.75 4.76 4.40 1a7aA1 ASN 80 HB2 0.18 0.20 -0.12 -0.04 2.88 3.10 1a7aA1 ASN 80 HB3 0.31 -0.09 -0.00 -0.04 2.79 2.96 1a7aA1 ASN 80 HD21 0.03 -0.00 0.08 -0.04 7.03 7.10 1a7aA1 ASN 80 HD22 -0.02 0.16 0.13 -0.04 7.74 7.97 1a7aA1 ILE 81 H -0.38 0.22 0.09 -0.55 8.25 7.63 1a7aA1 ILE 81 HA -0.15 0.14 0.42 -0.75 4.18 3.84 1a7aA1 ILE 81 HB -0.36 0.07 0.05 -0.04 1.89 1.62 1a7aA1 ILE 81 HG12 -0.56 -0.10 0.09 -0.04 1.49 0.88 1a7aA1 ILE 81 HG13 -1.48 0.07 -0.14 -0.04 1.21 -0.39 1a7aA1 ILE 81 HG23 -0.32 -0.01 -0.17 -0.04 0.93 0.39 1a7aA1 ILE 81 HD13 -0.49 0.06 -0.04 -0.04 0.88 0.37 1a7aA1 PHE 82 H -0.00 0.00 -0.21 -0.55 8.34 7.58 1a7aA1 PHE 82 HA 0.05 0.07 1.11 -0.75 4.62 5.10 1a7aA1 PHE 82 HB2 0.03 -0.04 0.01 -0.04 3.15 3.10 1a7aA1 PHE 82 HB3 0.04 0.23 0.11 -0.04 3.06 3.40 1a7aA1 PHE 82 HD2 0.04 0.00 0.05 -0.04 7.28 7.32 1a7aA1 PHE 82 HE2 0.04 0.08 -0.03 -0.04 7.38 7.43 1a7aA1 PHE 82 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.26 1a7aA1 SER 83 H 0.17 -0.07 -0.17 -0.55 8.46 7.85 1a7aA1 SER 83 HA 0.11 0.42 0.25 -0.75 4.49 4.51 1a7aA1 SER 83 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 1a7aA1 SER 83 HB3 0.05 -0.03 -0.02 -0.04 3.93 3.89 1a7aA1 THR 84 H 0.14 0.01 -0.47 -0.55 8.28 7.41 1a7aA1 THR 84 HA 0.13 0.08 0.38 -0.75 4.39 4.22 1a7aA1 THR 84 HB 0.13 -0.04 -0.44 -0.04 4.32 3.93 1a7aA1 THR 84 HG23 0.13 0.00 -0.45 -0.04 1.22 0.86 1a7aA1 GLN 85 H 0.06 0.24 0.14 -0.55 8.47 8.36 1a7aA1 GLN 85 HA 0.11 0.25 0.81 -0.75 4.36 4.77 1a7aA1 GLN 85 HB2 -0.05 -0.09 0.23 -0.04 2.15 2.19 1a7aA1 GLN 85 HB3 0.01 -0.07 0.10 -0.04 2.02 2.02 1a7aA1 GLN 85 HG2 0.08 0.17 0.03 -0.04 2.40 2.64 1a7aA1 GLN 85 HG3 0.06 0.20 -0.09 -0.04 2.39 2.52 1a7aA1 GLN 85 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 1a7aA1 GLN 85 HE22 0.05 0.27 -0.02 -0.04 7.69 7.95 1a7aA1 ASN 86 H 0.16 0.32 0.08 -0.55 8.53 8.54 1a7aA1 ASN 86 HA 0.13 0.06 0.35 -0.75 4.76 4.54 1a7aA1 ASN 86 HB2 0.17 0.08 0.15 -0.04 2.88 3.24 1a7aA1 ASN 86 HB3 0.16 -0.05 0.06 -0.04 2.79 2.91 1a7aA1 ASN 86 HD21 0.19 0.14 0.11 -0.04 7.03 7.43 1a7aA1 ASN 86 HD22 0.17 0.06 0.10 -0.04 7.74 8.03 1a7aA1 HIS 87 H 0.31 0.21 -0.06 -0.55 8.41 8.32 1a7aA1 HIS 87 HA -0.04 0.02 0.30 -0.75 4.63 4.16 1a7aA1 HIS 87 HB2 -0.33 0.11 -0.10 -0.04 3.26 2.90 1a7aA1 HIS 87 HB3 -0.26 0.01 0.06 -0.04 3.20 2.97 1a7aA1 HIS 87 HD2 -1.47 0.19 -0.24 -0.04 6.97 5.41 1a7aA1 HIS 87 HE1 -0.32 0.08 0.00 -0.04 7.75 7.46 1a7aA1 ALA 88 H -0.55 0.10 -0.40 -0.55 8.40 7.00 1a7aA1 ALA 88 HA -0.36 0.10 0.42 -0.75 4.34 3.75 1a7aA1 ALA 88 HB3 -0.34 0.05 -0.10 -0.04 1.41 0.98 1a7aA1 ALA 89 H -0.08 0.33 -0.16 -0.55 8.40 7.94 1a7aA1 ALA 89 HA -0.05 0.09 0.30 -0.75 4.34 3.92 1a7aA1 ALA 89 HB3 0.07 -0.00 0.03 -0.04 1.41 1.46 1a7aA1 ALA 90 H -0.02 0.73 -0.07 -0.55 8.40 8.50 1a7aA1 ALA 90 HA -0.10 -0.01 0.31 -0.75 4.34 3.79 1a7aA1 ALA 90 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 1a7aA1 ALA 91 H -0.09 0.59 -0.15 -0.55 8.40 8.21 1a7aA1 ALA 91 HA -0.06 -0.03 0.39 -0.75 4.34 3.88 1a7aA1 ALA 91 HB3 -0.11 0.01 0.06 -0.04 1.41 1.34 1a7aA1 ILE 92 H -0.14 0.40 -0.38 -0.55 8.25 7.59 1a7aA1 ILE 92 HA -0.13 0.04 0.32 -0.75 4.18 3.66 1a7aA1 ILE 92 HB -0.14 0.10 0.06 -0.04 1.89 1.87 1a7aA1 ILE 92 HG12 -0.18 0.06 0.02 -0.04 1.49 1.34 1a7aA1 ILE 92 HG13 -0.25 -0.05 -0.06 -0.04 1.21 0.80 1a7aA1 ILE 92 HG23 -0.15 0.03 -0.21 -0.04 0.93 0.56 1a7aA1 ILE 92 HD13 -0.19 0.01 -0.04 -0.04 0.88 0.61 1a7aA1 ALA 93 H -0.19 0.36 -0.06 -0.55 8.40 7.96 1a7aA1 ALA 93 HA -0.31 0.27 0.52 -0.75 4.34 4.07 1a7aA1 ALA 93 HB3 -0.77 -0.04 0.08 -0.04 1.41 0.64 1a7aA1 LYS 94 H -0.20 0.68 -0.00 -0.55 8.42 8.35 1a7aA1 LYS 94 HA -0.12 -0.02 0.35 -0.75 4.32 3.77 1a7aA1 LYS 94 HB2 -0.08 -0.12 0.09 -0.04 1.87 1.73 1a7aA1 LYS 94 HB3 -0.07 0.17 0.09 -0.04 1.79 1.93 1a7aA1 LYS 94 HG2 -0.03 0.08 -0.06 -0.04 1.46 1.40 1a7aA1 LYS 94 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 1a7aA1 LYS 94 HD2 -0.01 -0.10 -0.02 -0.04 1.69 1.51 1a7aA1 LYS 94 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.59 1a7aA1 LYS 94 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.96 1a7aA1 LYS 94 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1a7aA1 ALA 95 H -0.11 0.27 -0.64 -0.55 8.40 7.37 1a7aA1 ALA 95 HA -0.04 0.00 0.48 -0.75 4.34 4.02 1a7aA1 ALA 95 HB3 -0.07 0.03 0.10 -0.04 1.41 1.42 1a7aA1 GLY 96 H -0.07 0.57 -0.45 -0.55 8.43 7.94 1a7aA1 GLY 96 HA2 0.02 -0.03 0.28 -0.51 4.01 3.77 1a7aA1 GLY 96 HA3 0.00 0.02 0.53 -0.51 4.01 4.05 1a7aA1 ILE 97 H -0.06 0.33 0.01 -0.55 8.25 7.98 1a7aA1 ILE 97 HA 0.01 0.23 0.90 -0.75 4.18 4.56 1a7aA1 ILE 97 HB -0.07 -0.03 -0.02 -0.04 1.89 1.73 1a7aA1 ILE 97 HG12 -0.02 0.07 -0.12 -0.04 1.49 1.38 1a7aA1 ILE 97 HG13 -0.04 0.02 -0.40 -0.04 1.21 0.74 1a7aA1 ILE 97 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.72 1a7aA1 ILE 97 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.62 1a7aA1 PRO 98 HA 0.01 0.18 0.63 -0.51 4.44 4.75 1a7aA1 PRO 98 HB2 0.11 -0.10 0.25 -0.04 2.28 2.50 1a7aA1 PRO 98 HB3 0.25 0.06 0.03 -0.04 2.02 2.33 1a7aA1 PRO 98 HG2 -0.03 -0.01 0.13 -0.04 2.03 2.07 1a7aA1 PRO 98 HG3 0.06 0.09 0.11 -0.04 2.03 2.25 1a7aA1 PRO 98 HD2 0.02 0.36 0.41 -0.04 3.68 4.42 1a7aA1 PRO 98 HD3 0.02 0.22 0.36 -0.04 3.65 4.21 1a7aA1 VAL 99 H -0.16 0.16 0.37 -0.55 8.24 8.06 1a7aA1 VAL 99 HA 0.13 0.25 0.96 -0.75 4.13 4.71 1a7aA1 VAL 99 HB -0.06 -0.12 0.03 -0.04 2.12 1.93 1a7aA1 VAL 99 HG13 0.10 -0.05 -0.17 -0.04 0.97 0.81 1a7aA1 VAL 99 HG23 -0.06 0.13 -0.24 -0.04 0.95 0.74 1a7aA1 TYR 100 H 0.25 0.52 0.12 -0.55 8.29 8.63 1a7aA1 TYR 100 HA 0.33 0.20 0.91 -0.75 4.56 5.25 1a7aA1 TYR 100 HB2 -0.07 0.03 0.18 -0.04 3.06 3.16 1a7aA1 TYR 100 HB3 0.12 -0.09 0.11 -0.04 2.98 3.07 1a7aA1 TYR 100 HD2 0.08 0.07 -0.22 -0.04 7.15 7.04 1a7aA1 TYR 100 HE2 0.00 0.03 -0.24 -0.04 6.85 6.61 1a7aA1 ALA 101 H 0.33 0.57 0.15 -0.55 8.40 8.90 1a7aA1 ALA 101 HA -0.25 0.05 0.49 -0.75 4.34 3.88 1a7aA1 ALA 101 HB3 0.10 -0.02 -0.08 -0.04 1.41 1.37 1a7aA1 TRP 102 H -0.27 0.32 0.11 -0.55 7.97 7.58 1a7aA1 TRP 102 HA 0.11 -0.05 0.41 -0.75 4.62 4.33 1a7aA1 TRP 102 HB2 0.10 0.02 0.02 -0.04 3.23 3.32 1a7aA1 TRP 102 HB3 0.11 0.08 -0.11 -0.04 3.23 3.27 1a7aA1 TRP 102 HD1 0.10 0.24 -0.68 -0.04 7.22 6.84 1a7aA1 TRP 102 HE1 0.07 0.07 -0.22 -0.04 10.20 10.07 1a7aA1 TRP 102 HE3 0.17 0.19 -0.45 -0.04 7.59 7.47 1a7aA1 TRP 102 HZ2 0.04 -0.09 -0.05 -0.04 7.44 7.31 1a7aA1 TRP 102 HZ3 0.39 0.09 -0.16 -0.04 7.13 7.40 1a7aA1 TRP 102 HH2 0.06 0.03 -0.09 -0.04 7.19 7.15 1a7aA1 LYS 103 H 0.29 0.04 0.05 -0.55 8.42 8.25 1a7aA1 LYS 103 HA 0.20 -0.00 0.48 -0.75 4.32 4.24 1a7aA1 LYS 103 HB2 0.19 0.06 0.16 -0.04 1.87 2.23 1a7aA1 LYS 103 HB3 0.22 -0.07 0.18 -0.04 1.79 2.07 1a7aA1 LYS 103 HG2 0.24 -0.08 0.00 -0.04 1.46 1.58 1a7aA1 LYS 103 HG3 0.21 0.34 0.19 -0.04 1.46 2.16 1a7aA1 LYS 103 HD2 0.13 -0.02 0.11 -0.04 1.69 1.87 1a7aA1 LYS 103 HD3 0.13 -0.12 0.05 -0.04 1.68 1.71 1a7aA1 LYS 103 HE2 0.07 -0.02 0.04 -0.04 2.99 3.04 1a7aA1 LYS 103 HE3 0.07 -0.12 0.07 -0.04 2.99 2.96 1a7aA1 GLY 104 H 0.23 0.45 0.56 -0.55 8.43 9.12 1a7aA1 GLY 104 HA2 0.38 -0.04 0.37 -0.51 4.01 4.21 1a7aA1 GLY 104 HA3 0.33 0.12 0.78 -0.51 4.01 4.74 1a7aA1 GLU 105 H -0.10 0.35 0.31 -0.55 8.60 8.61 1a7aA1 GLU 105 HA 0.31 0.11 0.50 -0.75 4.29 4.46 1a7aA1 GLU 105 HB2 -0.23 -0.13 0.12 -0.04 2.09 1.81 1a7aA1 GLU 105 HB3 -0.19 -0.08 0.04 -0.04 1.99 1.72 1a7aA1 GLU 105 HG2 -2.19 0.01 -0.06 -0.04 2.34 0.07 1a7aA1 GLU 105 HG3 -0.99 0.40 0.11 -0.04 2.34 1.81 1a7aA1 THR 106 H 0.14 0.09 0.21 -0.55 8.28 8.16 1a7aA1 THR 106 HA 0.01 0.28 0.84 -0.75 4.39 4.77 1a7aA1 THR 106 HB 0.06 0.03 0.14 -0.04 4.32 4.52 1a7aA1 THR 106 HG23 0.13 0.07 -0.02 -0.04 1.22 1.35 1a7aA1 ASP 107 H -0.00 0.25 0.13 -0.55 8.40 8.24 1a7aA1 ASP 107 HA 0.01 0.05 0.33 -0.75 4.63 4.26 1a7aA1 ASP 107 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 1a7aA1 ASP 107 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1a7aA1 GLU 108 H 0.07 0.05 -0.30 -0.55 8.60 7.87 1a7aA1 GLU 108 HA 0.10 0.14 0.42 -0.75 4.29 4.20 1a7aA1 GLU 108 HB2 0.08 -0.05 0.06 -0.04 2.09 2.13 1a7aA1 GLU 108 HB3 0.09 0.10 -0.01 -0.04 1.99 2.13 1a7aA1 GLU 108 HG2 0.05 0.08 0.00 -0.04 2.34 2.43 1a7aA1 GLU 108 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 1a7aA1 GLU 109 H 0.13 0.01 -0.07 -0.55 8.60 8.13 1a7aA1 GLU 109 HA 0.29 0.11 0.35 -0.75 4.29 4.28 1a7aA1 GLU 109 HB2 0.15 -0.17 0.18 -0.04 2.09 2.21 1a7aA1 GLU 109 HB3 0.41 0.10 0.05 -0.04 1.99 2.50 1a7aA1 GLU 109 HG2 0.19 0.09 0.04 -0.04 2.34 2.62 1a7aA1 GLU 109 HG3 0.17 -0.12 0.13 -0.04 2.34 2.48 1a7aA1 TYR 110 H 0.15 0.66 -0.27 -0.55 8.29 8.28 1a7aA1 TYR 110 HA -0.13 0.01 0.31 -0.75 4.56 3.99 1a7aA1 TYR 110 HB2 -0.11 -0.09 -0.09 -0.04 3.06 2.73 1a7aA1 TYR 110 HB3 -0.05 0.19 0.10 -0.04 2.98 3.18 1a7aA1 TYR 110 HD2 -0.09 0.01 -0.13 -0.04 7.15 6.90 1a7aA1 TYR 110 HE2 -0.04 -0.02 -0.27 -0.04 6.85 6.48 1a7aA1 LEU 111 H 0.13 0.45 -0.09 -0.55 8.37 8.32 1a7aA1 LEU 111 HA -0.21 -0.02 0.36 -0.75 4.35 3.72 1a7aA1 LEU 111 HB2 0.07 -0.04 0.13 -0.04 1.64 1.77 1a7aA1 LEU 111 HB3 0.09 0.12 0.17 -0.04 1.64 1.98 1a7aA1 LEU 111 HG 0.05 -0.02 -0.01 -0.04 1.64 1.61 1a7aA1 LEU 111 HD13 0.06 0.01 -0.32 -0.04 0.93 0.63 1a7aA1 LEU 111 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1a7aA1 TRP 112 H 0.24 0.42 -0.37 -0.55 7.97 7.71 1a7aA1 TRP 112 HA -0.03 0.01 0.39 -0.75 4.62 4.24 1a7aA1 TRP 112 HB2 0.05 -0.04 0.02 -0.04 3.23 3.21 1a7aA1 TRP 112 HB3 0.06 0.10 0.18 -0.04 3.23 3.53 1a7aA1 TRP 112 HD1 0.03 -0.02 -0.02 -0.04 7.22 7.17 1a7aA1 TRP 112 HE1 0.03 0.00 -0.04 -0.04 10.20 10.15 1a7aA1 TRP 112 HE3 0.21 0.03 -0.12 -0.04 7.59 7.67 1a7aA1 TRP 112 HZ2 0.08 -0.01 -0.03 -0.04 7.44 7.44 1a7aA1 TRP 112 HZ3 0.56 -0.02 -0.08 -0.04 7.13 7.55 1a7aA1 TRP 112 HH2 0.31 0.04 -0.08 -0.04 7.19 7.43 1a7aA1 CYS 113 H 0.11 0.63 -0.03 -0.55 8.50 8.66 1a7aA1 CYS 113 HA -0.44 0.01 0.39 -0.75 4.58 3.78 1a7aA1 CYS 113 HB2 -0.18 0.04 0.25 -0.04 2.97 3.04 1a7aA1 CYS 113 HB3 -0.04 0.20 0.17 -0.04 2.97 3.27 1a7aA1 ILE 114 H -0.36 0.34 -0.08 -0.55 8.25 7.61 1a7aA1 ILE 114 HA -0.32 0.03 0.24 -0.75 4.18 3.38 1a7aA1 ILE 114 HB -0.29 0.10 0.06 -0.04 1.89 1.71 1a7aA1 ILE 114 HG12 -0.39 -0.02 -0.05 -0.04 1.49 0.99 1a7aA1 ILE 114 HG13 -0.62 0.15 0.02 -0.04 1.21 0.71 1a7aA1 ILE 114 HG23 -0.26 -0.01 -0.22 -0.04 0.93 0.40 1a7aA1 ILE 114 HD13 -0.37 -0.04 -0.13 -0.04 0.88 0.29 1a7aA1 GLU 115 H -0.31 0.39 -0.29 -0.55 8.60 7.84 1a7aA1 GLU 115 HA -0.30 -0.04 0.34 -0.75 4.29 3.55 1a7aA1 GLU 115 HB2 -0.35 0.16 0.12 -0.04 2.09 1.98 1a7aA1 GLU 115 HB3 -0.13 -0.06 0.03 -0.04 1.99 1.79 1a7aA1 GLU 115 HG2 -0.07 -0.08 0.02 -0.04 2.34 2.17 1a7aA1 GLU 115 HG3 -0.14 0.40 0.15 -0.04 2.34 2.71 1a7aA1 GLN 116 H -0.77 0.47 -0.20 -0.55 8.47 7.43 1a7aA1 GLN 116 HA -0.54 -0.04 0.35 -0.75 4.36 3.38 1a7aA1 GLN 116 HB2 -1.73 0.12 0.01 -0.04 2.15 0.51 1a7aA1 GLN 116 HB3 -1.46 -0.02 0.05 -0.04 2.02 0.55 1a7aA1 GLN 116 HG2 -1.85 0.34 0.07 -0.04 2.40 0.91 1a7aA1 GLN 116 HG3 -2.12 -0.12 -0.04 -0.04 2.39 0.06 1a7aA1 GLN 116 HE21 -0.46 -0.09 -0.05 -0.04 6.97 6.33 1a7aA1 GLN 116 HE22 -1.38 0.30 0.06 -0.04 7.69 6.63 1a7aA1 THR 117 H -0.43 0.52 -0.53 -0.55 8.28 7.29 1a7aA1 THR 117 HA -0.35 0.20 0.70 -0.75 4.39 4.18 1a7aA1 THR 117 HB -0.17 -0.01 -0.14 -0.04 4.32 3.97 1a7aA1 THR 117 HG23 -0.15 0.00 -0.37 -0.04 1.22 0.67 1a7aA1 LEU 118 H -0.29 0.36 -0.08 -0.55 8.37 7.82 1a7aA1 LEU 118 HA -0.22 -0.02 0.35 -0.75 4.35 3.71 1a7aA1 LEU 118 HB2 -0.33 0.06 0.11 -0.04 1.64 1.43 1a7aA1 LEU 118 HB3 -0.66 -0.07 0.02 -0.04 1.64 0.89 1a7aA1 LEU 118 HG -0.37 0.13 0.11 -0.04 1.64 1.46 1a7aA1 LEU 118 HD13 -0.90 -0.03 -0.03 -0.04 0.93 -0.07 1a7aA1 LEU 118 HD23 -0.39 -0.03 -0.09 -0.04 0.89 0.34 1a7aA1 TYR 119 H 0.02 0.17 -0.20 -0.55 8.29 7.73 1a7aA1 TYR 119 HA 0.14 0.18 1.05 -0.75 4.56 5.17 1a7aA1 TYR 119 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.95 1a7aA1 TYR 119 HB3 0.02 0.06 -0.10 -0.04 2.98 2.92 1a7aA1 TYR 119 HD2 -0.03 0.05 -0.06 -0.04 7.15 7.07 1a7aA1 TYR 119 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.83 1a7aA1 PHE 120 H 0.43 0.60 0.17 -0.55 8.34 8.99 1a7aA1 PHE 120 HA 0.02 0.19 0.75 -0.75 4.62 4.83 1a7aA1 PHE 120 HB2 -0.01 0.28 0.02 -0.04 3.15 3.40 1a7aA1 PHE 120 HB3 -0.00 -0.17 0.07 -0.04 3.06 2.92 1a7aA1 PHE 120 HD2 -0.05 -0.07 -0.18 -0.04 7.28 6.94 1a7aA1 PHE 120 HE2 -0.08 -0.01 -0.36 -0.04 7.38 6.89 1a7aA1 PHE 120 HZ -0.07 0.14 -0.43 -0.04 7.32 6.92 1a7aA1 LYS 121 H 0.15 0.19 0.13 -0.55 8.42 8.33 1a7aA1 LYS 121 HA 0.07 0.07 0.36 -0.75 4.32 4.06 1a7aA1 LYS 121 HB2 0.06 0.03 0.13 -0.04 1.87 2.05 1a7aA1 LYS 121 HB3 0.08 0.01 0.08 -0.04 1.79 1.93 1a7aA1 LYS 121 HG2 0.05 0.00 -0.06 -0.04 1.46 1.41 1a7aA1 LYS 121 HG3 0.04 -0.01 0.13 -0.04 1.46 1.58 1a7aA1 LYS 121 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 1a7aA1 LYS 121 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1a7aA1 LYS 121 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1a7aA1 LYS 121 HE3 0.04 0.04 0.04 -0.04 2.99 3.06 1a7aA1 ASP 122 H 0.15 0.07 -0.51 -0.55 8.40 7.56 1a7aA1 ASP 122 HA 0.06 0.19 0.91 -0.75 4.63 5.03 1a7aA1 ASP 122 HB2 0.03 0.02 0.17 -0.04 2.71 2.90 1a7aA1 ASP 122 HB3 0.04 -0.01 -0.07 -0.04 2.70 2.62 1a7aA1 GLY 123 H 0.13 0.41 -0.17 -0.55 8.43 8.25 1a7aA1 GLY 123 HA2 0.11 -0.04 0.29 -0.51 4.01 3.86 1a7aA1 GLY 123 HA3 0.05 0.27 0.93 -0.51 4.01 4.75 1a7aA1 PRO 124 HA -0.07 0.14 0.69 -0.51 4.44 4.69 1a7aA1 PRO 124 HB2 -0.08 0.17 0.03 -0.04 2.28 2.36 1a7aA1 PRO 124 HB3 -0.25 -0.04 0.12 -0.04 2.02 1.81 1a7aA1 PRO 124 HG2 0.07 0.03 0.07 -0.04 2.03 2.15 1a7aA1 PRO 124 HG3 0.20 -0.04 0.04 -0.04 2.03 2.18 1a7aA1 PRO 124 HD2 0.02 0.21 0.20 -0.04 3.68 4.06 1a7aA1 PRO 124 HD3 0.09 0.03 0.24 -0.04 3.65 3.96 1a7aA1 LEU 125 H -0.15 0.24 0.26 -0.55 8.37 8.17 1a7aA1 LEU 125 HA -0.50 0.06 0.43 -0.75 4.35 3.59 1a7aA1 LEU 125 HB2 -0.16 -0.02 0.15 -0.04 1.64 1.57 1a7aA1 LEU 125 HB3 -0.04 0.06 0.14 -0.04 1.64 1.76 1a7aA1 LEU 125 HG -0.14 0.04 -0.07 -0.04 1.64 1.42 1a7aA1 LEU 125 HD13 -0.14 -0.03 -0.04 -0.04 0.93 0.68 1a7aA1 LEU 125 HD23 -0.24 -0.04 0.16 -0.04 0.89 0.73 1a7aA1 ASN 126 H -0.31 0.42 0.33 -0.55 8.53 8.43 1a7aA1 ASN 126 HA -0.00 0.42 0.79 -0.75 4.76 5.21 1a7aA1 ASN 126 HB2 -0.28 -0.21 0.22 -0.04 2.88 2.56 1a7aA1 ASN 126 HB3 0.39 0.05 0.19 -0.04 2.79 3.37 1a7aA1 ASN 126 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1a7aA1 ASN 126 HD22 0.05 0.16 0.05 -0.04 7.74 7.96 1a7aA1 ILE 128 HA -0.12 0.01 0.33 -0.75 4.18 3.65 1a7aA1 ILE 128 HB -0.06 -0.01 0.15 -0.04 1.89 1.93 1a7aA1 ILE 128 HG12 -0.11 0.01 -0.05 -0.04 1.49 1.30 1a7aA1 ILE 128 HG13 -0.07 0.14 -0.18 -0.04 1.21 1.05 1a7aA1 ILE 128 HG23 -0.11 -0.06 -0.26 -0.04 0.93 0.45 1a7aA1 ILE 128 HD13 -0.04 -0.04 -0.16 -0.04 0.88 0.60 1a7aA1 LEU 129 H -0.18 0.51 0.12 -0.55 8.37 8.28 1a7aA1 LEU 129 HA -0.06 0.22 0.90 -0.75 4.35 4.66 1a7aA1 LEU 129 HB2 -0.02 0.10 -0.05 -0.04 1.64 1.63 1a7aA1 LEU 129 HB3 -0.17 -0.13 0.12 -0.04 1.64 1.41 1a7aA1 LEU 129 HG 0.03 0.10 0.00 -0.04 1.64 1.73 1a7aA1 LEU 129 HD13 0.19 0.01 -0.13 -0.04 0.93 0.95 1a7aA1 LEU 129 HD23 0.09 -0.03 -0.23 -0.04 0.89 0.68 1a7aA1 ASP 130 H -0.08 0.73 0.23 -0.55 8.40 8.73 1a7aA1 ASP 130 HA -0.19 0.21 1.03 -0.75 4.63 4.92 1a7aA1 ASP 130 HB2 -0.11 0.18 -0.14 -0.04 2.71 2.60 1a7aA1 ASP 130 HB3 -0.09 -0.07 -0.03 -0.04 2.70 2.47 1a7aA1 ASP 131 H -0.13 0.45 0.21 -0.55 8.40 8.38 1a7aA1 ASP 131 HA -0.11 -0.14 0.94 -0.75 4.63 4.57 1a7aA1 ASP 131 HB2 -0.00 0.15 -0.00 -0.04 2.71 2.81 1a7aA1 ASP 131 HB3 -0.13 0.08 0.41 -0.04 2.70 3.02 1a7aA1 GLY 132 H -0.22 0.08 0.14 -0.55 8.43 7.88 1a7aA1 GLY 132 HA2 -0.67 -0.08 0.36 -0.51 4.01 3.11 1a7aA1 GLY 132 HA3 -0.42 0.34 0.95 -0.51 4.01 4.37 1a7aA1 GLY 133 H -0.08 0.05 -0.12 -0.55 8.43 7.73 1a7aA1 GLY 133 HA2 -0.04 0.05 0.25 -0.51 4.01 3.76 1a7aA1 GLY 133 HA3 0.01 0.29 0.56 -0.51 4.01 4.36 1a7aA1 ASP 134 H 0.12 0.09 -0.28 -0.55 8.40 7.78 1a7aA1 ASP 134 HA 0.13 0.15 0.33 -0.75 4.63 4.49 1a7aA1 ASP 134 HB2 0.13 -0.01 0.07 -0.04 2.71 2.86 1a7aA1 ASP 134 HB3 0.10 0.09 -0.06 -0.04 2.70 2.78 1a7aA1 LEU 135 H -0.06 0.01 -0.15 -0.55 8.37 7.63 1a7aA1 LEU 135 HA -0.12 0.15 0.33 -0.75 4.35 3.96 1a7aA1 LEU 135 HB2 -0.18 -0.03 0.02 -0.04 1.64 1.41 1a7aA1 LEU 135 HB3 -0.13 -0.07 -0.03 -0.04 1.64 1.37 1a7aA1 LEU 135 HG -0.22 0.03 -0.14 -0.04 1.64 1.27 1a7aA1 LEU 135 HD13 -0.22 -0.01 -0.21 -0.04 0.93 0.44 1a7aA1 LEU 135 HD23 -0.16 0.01 -0.21 -0.04 0.89 0.49 1a7aA1 THR 136 H -0.05 -0.06 -0.21 -0.55 8.28 7.40 1a7aA1 THR 136 HA 0.03 0.16 0.24 -0.75 4.39 4.07 1a7aA1 THR 136 HB -0.03 0.12 -0.04 -0.04 4.32 4.32 1a7aA1 THR 136 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.06 1a7aA1 ASN 137 H 0.01 0.34 -0.58 -0.55 8.53 7.76 1a7aA1 ASN 137 HA 0.01 0.07 0.38 -0.75 4.76 4.47 1a7aA1 ASN 137 HB2 0.04 0.08 0.07 -0.04 2.88 3.02 1a7aA1 ASN 137 HB3 0.05 -0.00 0.08 -0.04 2.79 2.88 1a7aA1 ASN 137 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 1a7aA1 ASN 137 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.67 1a7aA1 LEU 138 H 0.02 0.57 -0.07 -0.55 8.37 8.34 1a7aA1 LEU 138 HA 0.06 -0.02 0.38 -0.75 4.35 4.02 1a7aA1 LEU 138 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 1a7aA1 LEU 138 HB3 -0.06 0.11 0.18 -0.04 1.64 1.83 1a7aA1 LEU 138 HG 0.01 0.03 -0.24 -0.04 1.64 1.39 1a7aA1 LEU 138 HD13 0.14 -0.02 0.01 -0.04 0.93 1.01 1a7aA1 LEU 138 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 1a7aA1 ILE 139 H 0.01 0.58 -0.16 -0.55 8.25 8.13 1a7aA1 ILE 139 HA 0.11 -0.02 0.33 -0.75 4.18 3.85 1a7aA1 ILE 139 HB 0.02 0.04 0.02 -0.04 1.89 1.93 1a7aA1 ILE 139 HG12 -0.23 -0.02 -0.05 -0.04 1.49 1.15 1a7aA1 ILE 139 HG13 -0.16 -0.01 -0.04 -0.04 1.21 0.96 1a7aA1 ILE 139 HG23 -0.07 0.04 -0.30 -0.04 0.93 0.56 1a7aA1 ILE 139 HD13 -0.15 0.01 -0.12 -0.04 0.88 0.58 1a7aA1 HIS 140 H 0.25 0.46 -0.16 -0.55 8.41 8.41 1a7aA1 HIS 140 HA 0.02 0.03 0.31 -0.75 4.63 4.24 1a7aA1 HIS 140 HB2 0.01 0.06 0.12 -0.04 3.26 3.41 1a7aA1 HIS 140 HB3 0.01 -0.01 -0.03 -0.04 3.20 3.13 1a7aA1 HIS 140 HD2 -0.00 0.31 0.08 -0.04 6.97 7.32 1a7aA1 HIS 140 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 1a7aA1 THR 141 H 0.12 0.36 -0.43 -0.55 8.28 7.78 1a7aA1 THR 141 HA 0.06 0.19 0.91 -0.75 4.39 4.80 1a7aA1 THR 141 HB 0.04 -0.08 0.05 -0.04 4.32 4.28 1a7aA1 THR 141 HG23 0.06 0.02 -0.05 -0.04 1.22 1.21 1a7aA1 LYS 142 H 0.14 0.82 0.20 -0.55 8.42 9.01 1a7aA1 LYS 142 HA -0.05 0.20 1.09 -0.75 4.32 4.80 1a7aA1 LYS 142 HB2 0.24 0.04 0.03 -0.04 1.87 2.15 1a7aA1 LYS 142 HB3 -0.18 -0.06 0.12 -0.04 1.79 1.63 1a7aA1 LYS 142 HG2 0.06 -0.03 -0.13 -0.04 1.46 1.32 1a7aA1 LYS 142 HG3 0.06 -0.08 -0.02 -0.04 1.46 1.38 1a7aA1 LYS 142 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.60 1a7aA1 LYS 142 HD3 -0.01 0.25 -0.13 -0.04 1.68 1.75 1a7aA1 LYS 142 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.86 1a7aA1 LYS 142 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1a7aA1 TYR 143 H 0.19 0.56 0.13 -0.55 8.29 8.61 1a7aA1 TYR 143 HA -0.01 0.15 0.86 -0.75 4.56 4.81 1a7aA1 TYR 143 HB2 -0.06 -0.02 0.13 -0.04 3.06 3.07 1a7aA1 TYR 143 HB3 -0.04 -0.09 0.21 -0.04 2.98 3.01 1a7aA1 TYR 143 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.95 1a7aA1 TYR 143 HE2 0.08 -0.03 -0.07 -0.04 6.85 6.79 1a7aA1 PRO 144 HA -0.06 0.07 0.33 -0.51 4.44 4.27 1a7aA1 PRO 144 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.21 1a7aA1 PRO 144 HB3 -0.02 0.21 0.12 -0.04 2.02 2.29 1a7aA1 PRO 144 HG2 -0.02 -0.07 -0.06 -0.04 2.03 1.84 1a7aA1 PRO 144 HG3 -0.01 0.06 -0.04 -0.04 2.03 1.99 1a7aA1 PRO 144 HD2 -0.03 0.10 -0.60 -0.04 3.68 3.11 1a7aA1 PRO 144 HD3 0.01 0.24 -0.33 -0.04 3.65 3.53 1a7aA1 GLN 145 H 0.02 0.05 -0.57 -0.55 8.47 7.42 1a7aA1 GLN 145 HA -0.01 0.17 0.59 -0.75 4.36 4.36 1a7aA1 GLN 145 HB2 0.03 -0.01 0.00 -0.04 2.15 2.13 1a7aA1 GLN 145 HB3 0.02 0.03 0.03 -0.04 2.02 2.05 1a7aA1 GLN 145 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 1a7aA1 GLN 145 HG3 -0.01 -0.05 -0.14 -0.04 2.39 2.15 1a7aA1 GLN 145 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1a7aA1 GLN 145 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1a7aA1 LEU 146 H 0.04 0.49 -0.04 -0.55 8.37 8.31 1a7aA1 LEU 146 HA -0.00 0.09 0.46 -0.75 4.35 4.13 1a7aA1 LEU 146 HB2 -0.03 0.07 0.04 -0.04 1.64 1.67 1a7aA1 LEU 146 HB3 -0.10 0.04 0.05 -0.04 1.64 1.59 1a7aA1 LEU 146 HG 0.16 -0.07 0.07 -0.04 1.64 1.76 1a7aA1 LEU 146 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.69 1a7aA1 LEU 146 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1a7aA1 LEU 147 H -0.04 0.14 -0.51 -0.55 8.37 7.41 1a7aA1 LEU 147 HA -0.10 -0.02 0.26 -0.75 4.35 3.73 1a7aA1 LEU 147 HB2 -0.12 0.04 0.09 -0.04 1.64 1.61 1a7aA1 LEU 147 HB3 -0.10 0.11 0.10 -0.04 1.64 1.71 1a7aA1 LEU 147 HG -0.23 0.05 -0.13 -0.04 1.64 1.29 1a7aA1 LEU 147 HD13 -0.46 -0.04 -0.14 -0.04 0.93 0.25 1a7aA1 LEU 147 HD23 -0.39 -0.02 0.03 -0.04 0.89 0.47 1a7aA1 PRO 148 HA -0.03 0.13 0.43 -0.51 4.44 4.46 1a7aA1 PRO 148 HB2 -0.01 -0.02 0.09 -0.04 2.28 2.30 1a7aA1 PRO 148 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.04 1a7aA1 PRO 148 HG2 -0.01 0.16 -0.08 -0.04 2.03 2.05 1a7aA1 PRO 148 HG3 -0.02 -0.08 0.05 -0.04 2.03 1.95 1a7aA1 PRO 148 HD2 -0.04 0.06 -0.12 -0.04 3.68 3.55 1a7aA1 PRO 148 HD3 -0.04 0.07 0.12 -0.04 3.65 3.76 1a7aA1 GLY 149 H -0.03 0.30 -1.12 -0.55 8.43 7.03 1a7aA1 GLY 149 HA2 -0.01 0.05 0.79 -0.51 4.01 4.32 1a7aA1 GLY 149 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.72 1a7aA1 ILE 150 H -0.03 0.60 0.16 -0.55 8.25 8.43 1a7aA1 ILE 150 HA -0.01 0.12 0.74 -0.75 4.18 4.27 1a7aA1 ILE 150 HB -0.04 0.02 0.10 -0.04 1.89 1.93 1a7aA1 ILE 150 HG12 -0.08 0.04 -0.23 -0.04 1.49 1.18 1a7aA1 ILE 150 HG13 -0.07 0.18 -0.10 -0.04 1.21 1.19 1a7aA1 ILE 150 HG23 -0.02 -0.06 -0.35 -0.04 0.93 0.46 1a7aA1 ILE 150 HD13 -0.09 -0.08 -0.18 -0.04 0.88 0.49 1a7aA1 ARG 151 H 0.07 0.90 0.29 -0.55 8.46 9.16 1a7aA1 ARG 151 HA 0.01 0.11 0.70 -0.75 4.34 4.40 1a7aA1 ARG 151 HB2 0.08 -0.02 0.09 -0.04 1.90 2.01 1a7aA1 ARG 151 HB3 0.22 0.01 0.10 -0.04 1.80 2.09 1a7aA1 ARG 151 HG2 0.01 0.06 -0.13 -0.04 1.67 1.56 1a7aA1 ARG 151 HG3 -0.05 -0.09 0.12 -0.04 1.67 1.61 1a7aA1 ARG 151 HD2 -0.13 -0.04 0.05 -0.04 3.22 3.06 1a7aA1 ARG 151 HD3 -0.29 0.03 0.10 -0.04 3.22 3.03 1a7aA1 GLY 152 H 0.02 0.25 0.19 -0.55 8.43 8.34 1a7aA1 GLY 152 HA2 -0.00 0.23 0.51 -0.51 4.01 4.24 1a7aA1 GLY 152 HA3 -0.02 -0.02 0.31 -0.51 4.01 3.78 1a7aA1 ILE 153 H -0.02 0.89 0.45 -0.55 8.25 9.02 1a7aA1 ILE 153 HA -0.04 0.33 1.00 -0.75 4.18 4.72 1a7aA1 ILE 153 HB -0.03 0.03 0.03 -0.04 1.89 1.88 1a7aA1 ILE 153 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 1a7aA1 ILE 153 HG13 0.02 0.12 -0.25 -0.04 1.21 1.06 1a7aA1 ILE 153 HG23 -0.06 -0.08 -0.21 -0.04 0.93 0.53 1a7aA1 ILE 153 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.76 1a7aA1 SER 154 H -0.05 0.52 0.26 -0.55 8.46 8.64 1a7aA1 SER 154 HA -0.04 0.10 0.97 -0.75 4.49 4.76 1a7aA1 SER 154 HB2 -0.04 0.14 -0.16 -0.04 3.95 3.84 1a7aA1 SER 154 HB3 -0.03 -0.07 0.28 -0.04 3.93 4.07 1a7aA1 GLU 155 H -0.05 0.47 0.26 -0.55 8.60 8.74 1a7aA1 GLU 155 HA -0.05 0.25 0.92 -0.75 4.29 4.65 1a7aA1 GLU 155 HB2 -0.08 0.15 0.01 -0.04 2.09 2.13 1a7aA1 GLU 155 HB3 -0.06 -0.09 -0.08 -0.04 1.99 1.72 1a7aA1 GLU 155 HG2 -0.08 0.06 -0.12 -0.04 2.34 2.16 1a7aA1 GLU 155 HG3 -0.08 0.04 -0.34 -0.04 2.34 1.91 1a7aA1 GLU 156 H -0.04 0.09 0.39 -0.55 8.60 8.50 1a7aA1 GLU 156 HA 0.02 0.25 1.27 -0.75 4.29 5.08 1a7aA1 GLU 156 HB2 0.07 0.19 -0.03 -0.04 2.09 2.29 1a7aA1 GLU 156 HB3 0.04 -0.11 0.06 -0.04 1.99 1.94 1a7aA1 GLU 156 HG2 0.04 -0.08 0.05 -0.04 2.34 2.31 1a7aA1 GLU 156 HG3 0.10 0.14 -0.09 -0.04 2.34 2.45 1a7aA1 THR 157 H -0.09 -0.10 0.24 -0.55 8.28 7.79 1a7aA1 THR 157 HA -0.02 0.40 1.11 -0.75 4.39 5.12 1a7aA1 THR 157 HB -0.10 0.13 0.05 -0.04 4.32 4.36 1a7aA1 THR 157 HG23 -0.38 -0.10 -0.02 -0.04 1.22 0.68 1a7aA1 THR 158 H -0.01 0.23 0.19 -0.55 8.28 8.14 1a7aA1 THR 158 HA 0.04 0.13 0.35 -0.75 4.39 4.16 1a7aA1 THR 158 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 1a7aA1 THR 158 HG23 0.06 0.03 -0.02 -0.04 1.22 1.25 1a7aA1 THR 159 H -0.08 0.06 -0.04 -0.55 8.28 7.67 1a7aA1 THR 159 HA -0.02 0.16 0.47 -0.75 4.39 4.25 1a7aA1 THR 159 HB -0.26 -0.08 0.12 -0.04 4.32 4.06 1a7aA1 THR 159 HG23 -0.23 0.05 -0.01 -0.04 1.22 0.99 1a7aA1 GLY 160 H -0.16 0.00 -0.27 -0.55 8.43 7.45 1a7aA1 GLY 160 HA2 -0.07 0.30 0.21 -0.51 4.01 3.94 1a7aA1 GLY 160 HA3 -0.12 -0.23 0.16 -0.51 4.01 3.30 1a7aA1 VAL 161 H -0.02 0.43 -0.07 -0.55 8.24 8.03 1a7aA1 VAL 161 HA -0.10 0.06 0.30 -0.75 4.13 3.64 1a7aA1 VAL 161 HB 0.08 0.03 0.03 -0.04 2.12 2.23 1a7aA1 VAL 161 HG13 0.14 0.03 -0.13 -0.04 0.97 0.96 1a7aA1 VAL 161 HG23 -0.02 -0.02 -0.10 -0.04 0.95 0.77 1a7aA1 HIS 162 H 0.16 0.37 -0.39 -0.55 8.41 8.00 1a7aA1 HIS 162 HA 0.19 0.04 0.39 -0.75 4.63 4.50 1a7aA1 HIS 162 HB2 0.05 0.02 0.13 -0.04 3.26 3.42 1a7aA1 HIS 162 HB3 0.04 0.11 0.16 -0.04 3.20 3.46 1a7aA1 HIS 162 HD2 0.03 -0.06 0.00 -0.04 6.97 6.90 1a7aA1 HIS 162 HE1 0.04 0.03 -0.05 -0.04 7.75 7.72 1a7aA1 ASN 163 H 0.14 0.36 -0.15 -0.55 8.53 8.33 1a7aA1 ASN 163 HA 0.15 0.02 0.40 -0.75 4.76 4.58 1a7aA1 ASN 163 HB2 0.05 0.07 0.15 -0.04 2.88 3.11 1a7aA1 ASN 163 HB3 0.03 0.02 -0.04 -0.04 2.79 2.75 1a7aA1 ASN 163 HD21 0.10 -0.03 0.00 -0.04 7.03 7.06 1a7aA1 ASN 163 HD22 0.06 0.04 0.00 -0.04 7.74 7.81 1a7aA1 LEU 164 H -0.05 0.30 -0.26 -0.55 8.37 7.81 1a7aA1 LEU 164 HA -0.13 0.03 0.33 -0.75 4.35 3.82 1a7aA1 LEU 164 HB2 -0.33 0.07 0.11 -0.04 1.64 1.45 1a7aA1 LEU 164 HB3 -0.31 0.05 -0.08 -0.04 1.64 1.26 1a7aA1 LEU 164 HG -0.12 -0.00 -0.12 -0.04 1.64 1.36 1a7aA1 LEU 164 HD13 -0.16 -0.04 -0.15 -0.04 0.93 0.55 1a7aA1 LEU 164 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 1a7aA1 TYR 165 H -0.11 0.41 -0.14 -0.55 8.29 7.90 1a7aA1 TYR 165 HA -0.08 0.04 0.45 -0.75 4.56 4.22 1a7aA1 TYR 165 HB2 -0.15 0.09 0.14 -0.04 3.06 3.10 1a7aA1 TYR 165 HB3 -0.10 -0.03 0.02 -0.04 2.98 2.83 1a7aA1 TYR 165 HD2 -0.08 0.04 -0.00 -0.04 7.15 7.07 1a7aA1 TYR 165 HE2 -0.08 -0.03 -0.04 -0.04 6.85 6.65 1a7aA1 LYS 166 H 0.04 0.29 -0.31 -0.55 8.42 7.89 1a7aA1 LYS 166 HA 0.02 0.00 0.19 -0.75 4.32 3.78 1a7aA1 LYS 166 HB2 0.08 -0.03 0.06 -0.04 1.87 1.94 1a7aA1 LYS 166 HB3 0.06 0.15 0.16 -0.04 1.79 2.12 1a7aA1 LYS 166 HG2 0.04 0.01 0.07 -0.04 1.46 1.54 1a7aA1 LYS 166 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 1a7aA1 LYS 166 HD2 0.14 -0.06 -0.01 -0.04 1.69 1.72 1a7aA1 LYS 166 HD3 0.08 0.02 0.03 -0.04 1.68 1.76 1a7aA1 LYS 166 HE2 0.06 -0.05 -0.00 -0.04 2.99 2.96 1a7aA1 LYS 166 HE3 0.05 0.03 0.01 -0.04 2.99 3.04 1a7aA1 ALA 169 HA 0.01 -0.10 0.35 -0.75 4.34 3.84 1a7aA1 ALA 169 HB3 0.01 -0.00 -0.37 -0.04 1.41 1.01 1a7aA1 ASN 170 H 0.01 0.27 -0.37 -0.55 8.53 7.89 1a7aA1 ASN 170 HA 0.01 0.18 0.99 -0.75 4.76 5.19 1a7aA1 ASN 170 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 1a7aA1 ASN 170 HB3 0.01 -0.06 0.21 -0.04 2.79 2.92 1a7aA1 ASN 170 HD21 0.02 -0.12 0.01 -0.04 7.03 6.90 1a7aA1 ASN 170 HD22 0.02 -0.05 0.06 -0.04 7.74 7.73 1a7aA1 GLY 171 H 0.01 0.21 -0.23 -0.55 8.43 7.87 1a7aA1 GLY 171 HA2 0.01 0.06 0.24 -0.51 4.01 3.82 1a7aA1 GLY 171 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 1a7aA1 ILE 172 H 0.01 -0.06 -0.56 -0.55 8.25 7.09 1a7aA1 ILE 172 HA 0.05 0.24 0.80 -0.75 4.18 4.51 1a7aA1 ILE 172 HB -0.00 -0.06 -0.07 -0.04 1.89 1.72 1a7aA1 ILE 172 HG12 0.03 0.01 -0.07 -0.04 1.49 1.43 1a7aA1 ILE 172 HG13 0.02 0.37 -0.12 -0.04 1.21 1.44 1a7aA1 ILE 172 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.87 1a7aA1 ILE 172 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 1a7aA1 LEU 173 H 0.00 -0.00 -0.10 -0.55 8.37 7.73 1a7aA1 LEU 173 HA -0.03 -0.01 0.41 -0.75 4.35 3.97 1a7aA1 LEU 173 HB2 -0.06 0.07 0.07 -0.04 1.64 1.67 1a7aA1 LEU 173 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 1a7aA1 LEU 173 HG -0.08 -0.02 -0.06 -0.04 1.64 1.44 1a7aA1 LEU 173 HD13 0.04 0.11 -0.23 -0.04 0.93 0.80 1a7aA1 LEU 173 HD23 -0.12 -0.02 0.00 -0.04 0.89 0.71 1a7aA1 LYS 174 H 0.68 0.07 0.18 -0.55 8.42 8.80 1a7aA1 LYS 174 HA 0.06 0.21 0.86 -0.75 4.32 4.70 1a7aA1 LYS 174 HB2 -0.13 -0.04 0.03 -0.04 1.87 1.70 1a7aA1 LYS 174 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 1a7aA1 LYS 174 HG2 0.14 0.32 -0.11 -0.04 1.46 1.77 1a7aA1 LYS 174 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 1a7aA1 LYS 174 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.56 1a7aA1 LYS 174 HD3 0.05 0.13 -0.36 -0.04 1.68 1.46 1a7aA1 LYS 174 HE2 0.06 0.06 -0.08 -0.04 2.99 2.98 1a7aA1 LYS 174 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.87 1a7aA1 VAL 175 H 0.13 0.06 -0.03 -0.55 8.24 7.85 1a7aA1 VAL 175 HA 0.03 0.30 0.73 -0.75 4.13 4.44 1a7aA1 VAL 175 HB 0.01 0.11 -0.22 -0.04 2.12 1.98 1a7aA1 VAL 175 HG13 0.12 -0.08 -0.16 -0.04 0.97 0.82 1a7aA1 VAL 175 HG23 0.01 0.07 -0.34 -0.04 0.95 0.65 1a7aA1 PRO 176 HA 0.11 -0.04 0.61 -0.51 4.44 4.61 1a7aA1 PRO 176 HB2 0.04 0.01 0.18 -0.04 2.28 2.46 1a7aA1 PRO 176 HB3 0.17 0.14 -0.02 -0.04 2.02 2.27 1a7aA1 PRO 176 HG2 0.06 0.17 0.11 -0.04 2.03 2.33 1a7aA1 PRO 176 HG3 0.09 -0.18 -0.32 -0.04 2.03 1.57 1a7aA1 PRO 176 HD2 0.03 0.35 0.13 -0.04 3.68 4.14 1a7aA1 PRO 176 HD3 0.03 0.09 0.17 -0.04 3.65 3.91 1a7aA1 ALA 177 H 0.08 0.77 0.50 -0.55 8.40 9.20 1a7aA1 ALA 177 HA -0.02 0.41 1.12 -0.75 4.34 5.09 1a7aA1 ALA 177 HB3 -0.07 -0.06 -0.04 -0.04 1.41 1.20 1a7aA1 ILE 178 H -0.04 0.56 0.41 -0.55 8.25 8.63 1a7aA1 ILE 178 HA 0.04 0.15 1.09 -0.75 4.18 4.71 1a7aA1 ILE 178 HB -0.05 0.01 0.15 -0.04 1.89 1.97 1a7aA1 ILE 178 HG12 0.08 0.00 -0.16 -0.04 1.49 1.37 1a7aA1 ILE 178 HG13 -0.19 0.08 -0.21 -0.04 1.21 0.85 1a7aA1 ILE 178 HG23 0.05 -0.03 -0.29 -0.04 0.93 0.62 1a7aA1 ILE 178 HD13 -0.27 0.01 -0.09 -0.04 0.88 0.49 1a7aA1 ASN 179 H -0.09 1.04 0.30 -0.55 8.53 9.23 1a7aA1 ASN 179 HA -0.05 -0.01 0.70 -0.75 4.76 4.64 1a7aA1 ASN 179 HB2 -0.22 0.05 0.01 -0.04 2.88 2.67 1a7aA1 ASN 179 HB3 -0.15 0.13 0.11 -0.04 2.79 2.84 1a7aA1 ASN 179 HD21 0.35 -0.07 -0.05 -0.04 7.03 7.22 1a7aA1 ASN 179 HD22 0.39 0.15 -0.05 -0.04 7.74 8.19 1a7aA1 VAL 180 H 0.02 0.55 0.25 -0.55 8.24 8.51 1a7aA1 VAL 180 HA 0.08 0.07 0.38 -0.75 4.13 3.91 1a7aA1 VAL 180 HB 0.04 0.22 0.19 -0.04 2.12 2.52 1a7aA1 VAL 180 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.79 1a7aA1 VAL 180 HG23 0.03 0.04 -0.11 -0.04 0.95 0.87 1a7aA1 ASN 181 H 0.04 0.12 -0.11 -0.55 8.53 8.03 1a7aA1 ASN 181 HA 0.04 0.11 0.41 -0.75 4.76 4.57 1a7aA1 ASN 181 HB2 0.02 0.20 -0.42 -0.04 2.88 2.64 1a7aA1 ASN 181 HB3 0.06 -0.05 -0.19 -0.04 2.79 2.56 1a7aA1 ASN 181 HD21 0.04 -0.06 -0.11 -0.04 7.03 6.87 1a7aA1 ASN 181 HD22 0.08 0.09 -0.31 -0.04 7.74 7.56 1a7aA1 ASP 182 H 0.15 0.15 -0.36 -0.55 8.40 7.79 1a7aA1 ASP 182 HA 0.09 0.05 0.53 -0.75 4.63 4.55 1a7aA1 ASP 182 HB2 0.40 0.07 0.02 -0.04 2.71 3.16 1a7aA1 ASP 182 HB3 0.22 0.06 0.14 -0.04 2.70 3.08 1a7aA1 SER 183 H 0.10 0.44 -0.77 -0.55 8.46 7.68 1a7aA1 SER 183 HA 0.09 0.06 0.55 -0.75 4.49 4.44 1a7aA1 SER 183 HB2 0.10 0.06 0.16 -0.04 3.95 4.23 1a7aA1 SER 183 HB3 0.05 0.05 0.14 -0.04 3.93 4.13 1a7aA1 VAL 184 H -0.01 0.21 0.12 -0.55 8.24 8.01 1a7aA1 VAL 184 HA -0.03 0.05 0.26 -0.75 4.13 3.66 1a7aA1 VAL 184 HB -0.19 -0.05 0.06 -0.04 2.12 1.89 1a7aA1 VAL 184 HG13 -0.58 0.01 -0.21 -0.04 0.97 0.15 1a7aA1 VAL 184 HG23 -0.09 0.03 0.05 -0.04 0.95 0.91 1a7aA1 THR 185 H -0.08 0.14 -0.19 -0.55 8.28 7.61 1a7aA1 THR 185 HA -0.36 0.08 0.31 -0.75 4.39 3.67 1a7aA1 THR 185 HB -0.45 0.03 0.12 -0.04 4.32 3.97 1a7aA1 THR 185 HG23 -0.31 -0.01 0.01 -0.04 1.22 0.86 1a7aA1 LYS 186 H 0.06 0.50 -0.82 -0.55 8.42 7.61 1a7aA1 LYS 186 HA -0.00 0.09 0.98 -0.75 4.32 4.63 1a7aA1 LYS 186 HB2 0.00 0.02 -0.05 -0.04 1.87 1.81 1a7aA1 LYS 186 HB3 0.03 0.24 0.33 -0.04 1.79 2.35 1a7aA1 LYS 186 HG2 -0.01 -0.11 0.10 -0.04 1.46 1.40 1a7aA1 LYS 186 HG3 0.02 0.06 -0.07 -0.04 1.46 1.44 1a7aA1 LYS 186 HD2 0.03 0.11 0.14 -0.04 1.69 1.93 1a7aA1 LYS 186 HD3 0.02 -0.21 -0.37 -0.04 1.68 1.08 1a7aA1 LYS 186 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1a7aA1 LYS 186 HE3 0.02 0.23 0.08 -0.04 2.99 3.28 1a7aA1 SER 187 H 0.04 0.62 0.31 -0.55 8.46 8.88 1a7aA1 SER 187 HA 0.00 -0.14 0.48 -0.75 4.49 4.07 1a7aA1 SER 187 HB2 -0.01 -0.14 0.06 -0.04 3.95 3.82 1a7aA1 SER 187 HB3 0.03 0.21 0.15 -0.04 3.93 4.28 1a7aA1 LYS 188 H 0.05 0.50 -0.07 -0.55 8.42 8.35 1a7aA1 LYS 188 HA -0.26 0.11 0.78 -0.75 4.32 4.18 1a7aA1 LYS 188 HB2 -0.07 0.22 0.13 -0.04 1.87 2.10 1a7aA1 LYS 188 HB3 -0.52 -0.00 0.12 -0.04 1.79 1.35 1a7aA1 LYS 188 HG2 -0.09 -0.07 -0.04 -0.04 1.46 1.21 1a7aA1 LYS 188 HG3 -0.08 0.06 0.02 -0.04 1.46 1.42 1a7aA1 LYS 188 HD2 -0.28 0.00 0.09 -0.04 1.69 1.47 1a7aA1 LYS 188 HD3 -0.25 -0.05 0.09 -0.04 1.68 1.43 1a7aA1 LYS 188 HE2 -0.14 -0.03 0.02 -0.04 2.99 2.80 1a7aA1 LYS 188 HE3 -0.10 -0.07 0.01 -0.04 2.99 2.79 1a7aA1 PHE 189 H 0.05 0.32 -0.57 -0.55 8.34 7.59 1a7aA1 PHE 189 HA -0.38 0.17 0.83 -0.75 4.62 4.49 1a7aA1 PHE 189 HB2 -0.08 0.05 -0.00 -0.04 3.15 3.07 1a7aA1 PHE 189 HB3 0.04 0.03 0.01 -0.04 3.06 3.10 1a7aA1 PHE 189 HD2 0.06 -0.03 -0.16 -0.04 7.28 7.11 1a7aA1 PHE 189 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 1a7aA1 PHE 189 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 1a7aA1 ASP 190 H 0.10 0.37 0.21 -0.55 8.40 8.52 1a7aA1 ASP 190 HA -0.06 0.04 0.45 -0.75 4.63 4.31 1a7aA1 ASP 190 HB2 -0.02 0.08 0.24 -0.04 2.71 2.98 1a7aA1 ASP 190 HB3 0.02 0.12 0.24 -0.04 2.70 3.05 1a7aA1 ASN 191 H -0.01 0.30 -0.00 -0.55 8.53 8.27 1a7aA1 ASN 191 HA 0.06 -0.02 0.33 -0.75 4.76 4.38 1a7aA1 ASN 191 HB2 -0.07 0.43 0.18 -0.04 2.88 3.39 1a7aA1 ASN 191 HB3 -0.03 -0.18 -0.03 -0.04 2.79 2.50 1a7aA1 ASN 191 HD21 0.01 -0.06 0.09 -0.04 7.03 7.03 1a7aA1 ASN 191 HD22 -0.01 -0.07 0.10 -0.04 7.74 7.72 1a7aA1 LEU 192 H -0.20 0.11 -0.45 -0.55 8.37 7.28 1a7aA1 LEU 192 HA -0.15 0.18 0.52 -0.75 4.35 4.15 1a7aA1 LEU 192 HB2 -0.32 -0.04 0.03 -0.04 1.64 1.27 1a7aA1 LEU 192 HB3 -0.64 -0.00 -0.06 -0.04 1.64 0.90 1a7aA1 LEU 192 HG -0.38 0.03 -0.22 -0.04 1.64 1.03 1a7aA1 LEU 192 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1a7aA1 LEU 192 HD23 -0.52 0.03 -0.01 -0.04 0.89 0.35 1a7aA1 TYR 193 H -0.45 0.26 0.07 -0.55 8.29 7.63 1a7aA1 TYR 193 HA -0.06 0.05 0.41 -0.75 4.56 4.20 1a7aA1 TYR 193 HB2 -0.01 0.07 0.10 -0.04 3.06 3.18 1a7aA1 TYR 193 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.94 1a7aA1 TYR 193 HD2 0.03 -0.03 0.01 -0.04 7.15 7.12 1a7aA1 TYR 193 HE2 -0.19 0.01 0.01 -0.04 6.85 6.64 1a7aA1 GLY 194 H -0.15 0.47 -0.03 -0.55 8.43 8.17 1a7aA1 GLY 194 HA2 -0.33 -0.00 0.42 -0.51 4.01 3.58 1a7aA1 GLY 194 HA3 -1.22 0.11 0.39 -0.51 4.01 2.78 1a7aA1 CYS 195 H -0.13 0.38 -0.22 -0.55 8.50 7.98 1a7aA1 CYS 195 HA 0.17 -0.10 0.41 -0.75 4.58 4.30 1a7aA1 CYS 195 HB2 0.01 0.21 0.19 -0.04 2.97 3.34 1a7aA1 CYS 195 HB3 0.06 -0.09 0.02 -0.04 2.97 2.92 1a7aA1 ARG 196 H 0.00 0.55 -0.20 -0.55 8.46 8.27 1a7aA1 ARG 196 HA 0.04 0.08 0.18 -0.75 4.34 3.88 1a7aA1 ARG 196 HB2 0.06 0.02 0.13 -0.04 1.90 2.07 1a7aA1 ARG 196 HB3 0.07 0.13 0.10 -0.04 1.80 2.05 1a7aA1 ARG 196 HG2 0.01 0.00 -0.02 -0.04 1.67 1.63 1a7aA1 ARG 196 HG3 0.03 0.04 0.12 -0.04 1.67 1.81 1a7aA1 ARG 196 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 1a7aA1 ARG 196 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.21 1a7aA1 GLU 197 H 0.03 0.34 -0.61 -0.55 8.60 7.82 1a7aA1 GLU 197 HA 0.08 0.20 1.01 -0.75 4.29 4.82 1a7aA1 GLU 197 HB2 0.04 0.07 0.14 -0.04 2.09 2.30 1a7aA1 GLU 197 HB3 0.06 -0.05 0.04 -0.04 1.99 2.01 1a7aA1 GLU 197 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 1a7aA1 GLU 197 HG3 0.02 0.01 -0.14 -0.04 2.34 2.18 1a7aA1 SER 198 H 0.11 0.45 0.22 -0.55 8.46 8.69 1a7aA1 SER 198 HA 0.10 0.18 0.66 -0.75 4.49 4.68 1a7aA1 SER 198 HB2 0.12 -0.03 -0.14 -0.04 3.95 3.86 1a7aA1 SER 198 HB3 0.24 0.11 -0.23 -0.04 3.93 4.01 1a7aA1 LEU 199 H 0.09 0.61 0.05 -0.55 8.37 8.58 1a7aA1 LEU 199 HA 0.06 -0.08 0.35 -0.75 4.35 3.93 1a7aA1 LEU 199 HB2 0.06 -0.09 0.03 -0.04 1.64 1.60 1a7aA1 LEU 199 HB3 0.07 0.18 0.02 -0.04 1.64 1.86 1a7aA1 LEU 199 HG 0.06 0.08 -0.54 -0.04 1.64 1.20 1a7aA1 LEU 199 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 1a7aA1 LEU 199 HD23 0.05 0.02 -0.12 -0.04 0.89 0.79 1a7aA1 ILE 200 H 0.10 0.28 -0.25 -0.55 8.25 7.83 1a7aA1 ILE 200 HA 0.06 0.03 0.28 -0.75 4.18 3.80 1a7aA1 ILE 200 HB 0.17 0.10 0.00 -0.04 1.89 2.13 1a7aA1 ILE 200 HG12 0.17 -0.05 -0.05 -0.04 1.49 1.51 1a7aA1 ILE 200 HG13 0.44 0.13 -0.06 -0.04 1.21 1.68 1a7aA1 ILE 200 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1a7aA1 ILE 200 HD13 0.15 -0.01 -0.13 -0.04 0.88 0.85 1a7aA1 ASP 201 H 0.08 0.17 -0.55 -0.55 8.40 7.55 1a7aA1 ASP 201 HA 0.04 0.01 0.32 -0.75 4.63 4.25 1a7aA1 ASP 201 HB2 0.07 0.19 0.25 -0.04 2.71 3.18 1a7aA1 ASP 201 HB3 0.06 0.12 0.20 -0.04 2.70 3.03 1a7aA1 GLY 202 H 0.05 0.53 -0.10 -0.55 8.43 8.36 1a7aA1 GLY 202 HA2 0.03 0.13 0.01 -0.51 4.01 3.67 1a7aA1 GLY 202 HA3 0.03 -0.06 0.04 -0.51 4.01 3.51 1a7aA1 ILE 203 H 0.03 0.51 -0.22 -0.55 8.25 8.02 1a7aA1 ILE 203 HA 0.02 -0.03 0.32 -0.75 4.18 3.74 1a7aA1 ILE 203 HB 0.02 0.10 0.09 -0.04 1.89 2.06 1a7aA1 ILE 203 HG12 0.04 -0.08 -0.09 -0.04 1.49 1.32 1a7aA1 ILE 203 HG13 0.04 0.20 -0.04 -0.04 1.21 1.37 1a7aA1 ILE 203 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.72 1a7aA1 ILE 203 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 1a7aA1 LYS 204 H 0.00 0.81 -0.04 -0.55 8.42 8.64 1a7aA1 LYS 204 HA -0.02 -0.09 0.44 -0.75 4.32 3.90 1a7aA1 LYS 204 HB2 -0.01 0.14 0.20 -0.04 1.87 2.16 1a7aA1 LYS 204 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1a7aA1 LYS 204 HG2 -0.08 0.03 0.06 -0.04 1.46 1.43 1a7aA1 LYS 204 HG3 -0.10 -0.06 -0.03 -0.04 1.46 1.22 1a7aA1 LYS 204 HD2 -0.09 -0.05 -0.02 -0.04 1.69 1.49 1a7aA1 LYS 204 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.50 1a7aA1 LYS 204 HE2 -0.21 0.03 0.05 -0.04 2.99 2.82 1a7aA1 LYS 204 HE3 -0.32 -0.08 -0.02 -0.04 2.99 2.53 1a7aA1 ARG 205 H 0.01 0.68 0.03 -0.55 8.46 8.63 1a7aA1 ARG 205 HA 0.01 -0.04 0.41 -0.75 4.34 3.96 1a7aA1 ARG 205 HB2 0.02 0.27 0.17 -0.04 1.90 2.31 1a7aA1 ARG 205 HB3 0.02 -0.08 0.11 -0.04 1.80 1.81 1a7aA1 ARG 205 HG2 0.02 -0.11 0.08 -0.04 1.67 1.62 1a7aA1 ARG 205 HG3 0.02 0.21 0.13 -0.04 1.67 2.00 1a7aA1 ARG 205 HD2 0.04 0.07 0.11 -0.04 3.22 3.40 1a7aA1 ARG 205 HD3 0.04 -0.06 0.06 -0.04 3.22 3.21 1a7aA1 ALA 206 H 0.01 0.38 -0.38 -0.55 8.40 7.87 1a7aA1 ALA 206 HA 0.00 0.07 0.61 -0.75 4.34 4.27 1a7aA1 ALA 206 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 1a7aA1 THR 207 H 0.01 0.50 0.11 -0.55 8.28 8.34 1a7aA1 THR 207 HA 0.01 0.21 1.06 -0.75 4.39 4.91 1a7aA1 THR 207 HB 0.02 -0.04 0.04 -0.04 4.32 4.29 1a7aA1 THR 207 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.97 1a7aA1 ASP 208 H -0.01 0.53 0.32 -0.55 8.40 8.70 1a7aA1 ASP 208 HA -0.02 -0.01 0.38 -0.75 4.63 4.22 1a7aA1 ASP 208 HB2 -0.01 0.11 -0.27 -0.04 2.71 2.51 1a7aA1 ASP 208 HB3 -0.01 -0.09 0.22 -0.04 2.70 2.78 1a7aA1 VAL 209 H -0.01 -0.04 -0.57 -0.55 8.24 7.08 1a7aA1 VAL 209 HA -0.01 0.16 0.36 -0.75 4.13 3.88 1a7aA1 VAL 209 HB 0.01 0.04 -0.05 -0.04 2.12 2.07 1a7aA1 VAL 209 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1a7aA1 VAL 209 HG23 0.01 0.02 -0.00 -0.04 0.95 0.93 1a7aA1 ILE 211 HA 0.01 -0.10 -0.01 -0.75 4.18 3.33 1a7aA1 ILE 211 HB 0.06 0.00 0.05 -0.04 1.89 1.97 1a7aA1 ILE 211 HG12 -0.14 0.09 0.29 -0.04 1.49 1.70 1a7aA1 ILE 211 HG13 -0.03 -0.02 0.01 -0.04 1.21 1.12 1a7aA1 ILE 211 HG23 0.11 -0.03 -0.19 -0.04 0.93 0.79 1a7aA1 ILE 211 HD13 0.00 -0.03 -0.19 -0.04 0.88 0.62 1a7aA1 ALA 212 H 0.04 0.15 0.06 -0.55 8.40 8.10 1a7aA1 ALA 212 HA 0.06 -0.09 -0.11 -0.75 4.34 3.45 1a7aA1 ALA 212 HB3 0.05 0.09 0.20 -0.04 1.41 1.70 1a7aA1 GLY 213 H 0.03 0.72 0.34 -0.55 8.43 8.97 1a7aA1 GLY 213 HA2 0.01 -0.05 0.43 -0.51 4.01 3.88 1a7aA1 GLY 213 HA3 0.01 0.01 0.46 -0.51 4.01 3.99 1a7aA1 LYS 214 H 0.02 0.39 -0.32 -0.55 8.42 7.96 1a7aA1 LYS 214 HA -0.00 0.20 1.00 -0.75 4.32 4.77 1a7aA1 LYS 214 HB2 0.00 0.18 -0.05 -0.04 1.87 1.96 1a7aA1 LYS 214 HB3 -0.01 -0.13 0.01 -0.04 1.79 1.62 1a7aA1 LYS 214 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 1a7aA1 LYS 214 HG3 0.01 0.21 -0.22 -0.04 1.46 1.42 1a7aA1 LYS 214 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.55 1a7aA1 LYS 214 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1a7aA1 LYS 214 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 1a7aA1 LYS 214 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1a7aA1 VAL 215 H -0.03 0.22 0.18 -0.55 8.24 8.06 1a7aA1 VAL 215 HA -0.03 0.22 0.95 -0.75 4.13 4.52 1a7aA1 VAL 215 HB -0.06 0.16 0.16 -0.04 2.12 2.34 1a7aA1 VAL 215 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.55 1a7aA1 VAL 215 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.86 1a7aA1 ALA 216 H -0.05 0.39 0.01 -0.55 8.40 8.20 1a7aA1 ALA 216 HA -0.21 0.16 1.01 -0.75 4.34 4.56 1a7aA1 ALA 216 HB3 -0.04 -0.00 -0.14 -0.04 1.41 1.19 1a7aA1 VAL 217 H -0.36 0.79 0.41 -0.55 8.24 8.53 1a7aA1 VAL 217 HA -0.12 0.35 1.09 -0.75 4.13 4.69 1a7aA1 VAL 217 HB -0.40 -0.03 0.13 -0.04 2.12 1.78 1a7aA1 VAL 217 HG13 0.02 -0.04 -0.25 -0.04 0.97 0.66 1a7aA1 VAL 217 HG23 -0.27 0.02 -0.16 -0.04 0.95 0.50 1a7aA1 VAL 218 H -0.06 0.81 0.33 -0.55 8.24 8.77 1a7aA1 VAL 218 HA -0.00 0.25 1.15 -0.75 4.13 4.77 1a7aA1 VAL 218 HB -0.07 0.03 0.08 -0.04 2.12 2.12 1a7aA1 VAL 218 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 1a7aA1 VAL 218 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.57 1a7aA1 ALA 219 H 0.02 0.48 0.28 -0.55 8.40 8.64 1a7aA1 ALA 219 HA 0.00 0.04 0.74 -0.75 4.34 4.37 1a7aA1 ALA 219 HB3 0.01 -0.03 0.13 -0.04 1.41 1.47 1a7aA1 GLY 220 H 0.02 0.78 0.38 -0.55 8.43 9.06 1a7aA1 GLY 220 HA2 0.04 -0.08 0.48 -0.51 4.01 3.93 1a7aA1 GLY 220 HA3 0.02 0.01 0.67 -0.51 4.01 4.20 1a7aA1 TYR 221 H 0.10 0.06 0.05 -0.55 8.29 7.95 1a7aA1 TYR 221 HA -0.07 0.20 0.83 -0.75 4.56 4.76 1a7aA1 TYR 221 HB2 -0.06 0.05 -0.21 -0.04 3.06 2.79 1a7aA1 TYR 221 HB3 -0.03 -0.08 0.06 -0.04 2.98 2.89 1a7aA1 TYR 221 HD2 -0.10 0.00 -0.00 -0.04 7.15 7.01 1a7aA1 TYR 221 HE2 -0.13 0.04 -0.10 -0.04 6.85 6.61 1a7aA1 GLY 222 H -0.05 0.03 -0.11 -0.55 8.43 7.76 1a7aA1 GLY 222 HA2 -0.09 0.28 0.73 -0.51 4.01 4.42 1a7aA1 GLY 222 HA3 -0.05 -0.00 0.38 -0.51 4.01 3.82 1a7aA1 ASP 223 H -0.09 0.16 0.13 -0.55 8.40 8.06 1a7aA1 ASP 223 HA -0.18 0.17 0.32 -0.75 4.63 4.18 1a7aA1 ASP 223 HB2 -0.07 -0.14 0.11 -0.04 2.71 2.57 1a7aA1 ASP 223 HB3 -0.13 0.09 0.00 -0.04 2.70 2.62 1a7aA1 VAL 224 H -0.06 -0.01 -0.19 -0.55 8.24 7.43 1a7aA1 VAL 224 HA -0.04 0.35 0.41 -0.75 4.13 4.10 1a7aA1 VAL 224 HB -0.02 -0.04 0.06 -0.04 2.12 2.09 1a7aA1 VAL 224 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1a7aA1 VAL 224 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1a7aA1 GLY 225 H -0.09 -0.12 -0.37 -0.55 8.43 7.31 1a7aA1 GLY 225 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 1a7aA1 GLY 225 HA3 -0.06 0.08 0.13 -0.51 4.01 3.65 1a7aA1 LYS 226 H -0.40 0.67 -0.22 -0.55 8.42 7.91 1a7aA1 LYS 226 HA -0.44 0.03 0.28 -0.75 4.32 3.43 1a7aA1 LYS 226 HB2 -0.32 0.08 0.05 -0.04 1.87 1.64 1a7aA1 LYS 226 HB3 -0.28 0.01 -0.04 -0.04 1.79 1.44 1a7aA1 LYS 226 HG2 -1.65 0.02 -0.04 -0.04 1.46 -0.24 1a7aA1 LYS 226 HG3 -1.02 0.05 -0.21 -0.04 1.46 0.25 1a7aA1 LYS 226 HD2 -0.29 -0.13 -0.20 -0.04 1.69 1.03 1a7aA1 LYS 226 HD3 -0.24 0.02 -0.06 -0.04 1.68 1.36 1a7aA1 LYS 226 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.80 1a7aA1 LYS 226 HE3 -0.07 0.05 -0.03 -0.04 2.99 2.90 1a7aA1 GLY 227 H -0.13 0.36 -0.34 -0.55 8.43 7.77 1a7aA1 GLY 227 HA2 -0.02 0.03 0.38 -0.51 4.01 3.89 1a7aA1 GLY 227 HA3 -0.04 0.14 0.38 -0.51 4.01 3.98 1a7aA1 CYS 228 H -0.02 0.53 -0.06 -0.55 8.50 8.39 1a7aA1 CYS 228 HA 0.03 0.01 0.29 -0.75 4.58 4.15 1a7aA1 CYS 228 HB2 -0.01 0.08 0.11 -0.04 2.97 3.11 1a7aA1 CYS 228 HB3 0.02 -0.05 -0.09 -0.04 2.97 2.81 1a7aA1 ALA 229 H -0.03 0.73 -0.11 -0.55 8.40 8.44 1a7aA1 ALA 229 HA -0.05 -0.04 0.30 -0.75 4.34 3.81 1a7aA1 ALA 229 HB3 -0.31 0.02 -0.02 -0.04 1.41 1.05 1a7aA1 GLN 230 H 0.07 0.53 -0.12 -0.55 8.47 8.40 1a7aA1 GLN 230 HA 0.20 0.02 0.37 -0.75 4.36 4.19 1a7aA1 GLN 230 HB2 0.13 0.04 0.14 -0.04 2.15 2.41 1a7aA1 GLN 230 HB3 0.06 0.08 0.15 -0.04 2.02 2.26 1a7aA1 GLN 230 HG2 0.03 -0.00 -0.12 -0.04 2.40 2.27 1a7aA1 GLN 230 HG3 0.07 -0.01 0.04 -0.04 2.39 2.45 1a7aA1 GLN 230 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.93 1a7aA1 GLN 230 HE22 0.05 0.02 -0.00 -0.04 7.69 7.72 1a7aA1 ALA 231 H 0.04 0.52 -0.19 -0.55 8.40 8.23 1a7aA1 ALA 231 HA -0.04 0.02 0.42 -0.75 4.34 3.98 1a7aA1 ALA 231 HB3 0.07 -0.00 0.18 -0.04 1.41 1.61 1a7aA1 LEU 232 H 0.07 0.57 -0.11 -0.55 8.37 8.35 1a7aA1 LEU 232 HA 0.17 0.02 0.37 -0.75 4.35 4.15 1a7aA1 LEU 232 HB2 0.06 0.11 0.12 -0.04 1.64 1.89 1a7aA1 LEU 232 HB3 0.07 -0.07 -0.12 -0.04 1.64 1.48 1a7aA1 LEU 232 HG 0.07 0.09 -0.03 -0.04 1.64 1.72 1a7aA1 LEU 232 HD13 0.01 -0.04 -0.22 -0.04 0.93 0.64 1a7aA1 LEU 232 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.79 1a7aA1 ARG 233 H 0.12 0.57 0.03 -0.55 8.46 8.62 1a7aA1 ARG 233 HA 0.07 0.00 0.52 -0.75 4.34 4.18 1a7aA1 ARG 233 HB2 0.04 -0.02 0.13 -0.04 1.90 2.01 1a7aA1 ARG 233 HB3 0.15 -0.07 0.17 -0.04 1.80 2.01 1a7aA1 ARG 233 HG2 0.22 0.09 0.06 -0.04 1.67 2.00 1a7aA1 ARG 233 HG3 0.05 0.08 -0.06 -0.04 1.67 1.70 1a7aA1 ARG 233 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.07 1a7aA1 ARG 233 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.07 1a7aA1 GLY 234 H -0.01 0.57 -0.38 -0.55 8.43 8.05 1a7aA1 GLY 234 HA2 -0.10 -0.06 0.39 -0.51 4.01 3.73 1a7aA1 GLY 234 HA3 -0.23 0.05 0.34 -0.51 4.01 3.67 1a7aA1 PHE 235 H 0.04 0.47 -0.41 -0.55 8.34 7.88 1a7aA1 PHE 235 HA 0.01 0.12 0.81 -0.75 4.62 4.80 1a7aA1 PHE 235 HB2 0.02 0.11 0.10 -0.04 3.15 3.34 1a7aA1 PHE 235 HB3 0.01 -0.11 0.15 -0.04 3.06 3.08 1a7aA1 PHE 235 HD2 0.02 0.01 0.03 -0.04 7.28 7.30 1a7aA1 PHE 235 HE2 0.02 -0.05 -0.00 -0.04 7.38 7.30 1a7aA1 PHE 235 HZ 0.02 -0.05 -0.01 -0.04 7.32 7.24 1a7aA1 GLY 236 H 0.07 0.61 -0.11 -0.55 8.43 8.46 1a7aA1 GLY 236 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 1a7aA1 GLY 236 HA3 0.07 0.08 0.90 -0.51 4.01 4.55 1a7aA1 ALA 237 H 0.08 0.23 0.01 -0.55 8.40 8.17 1a7aA1 ALA 237 HA 0.03 0.18 0.80 -0.75 4.34 4.60 1a7aA1 ALA 237 HB3 0.05 -0.01 -0.27 -0.04 1.41 1.14 1a7aA1 ARG 238 H 0.01 0.81 0.29 -0.55 8.46 9.01 1a7aA1 ARG 238 HA 0.03 0.12 0.74 -0.75 4.34 4.47 1a7aA1 ARG 238 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 1a7aA1 ARG 238 HB3 -0.00 -0.03 0.18 -0.04 1.80 1.90 1a7aA1 ARG 238 HG2 0.00 -0.05 -0.14 -0.04 1.67 1.44 1a7aA1 ARG 238 HG3 0.01 0.05 -0.01 -0.04 1.67 1.67 1a7aA1 ARG 238 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 1a7aA1 ARG 238 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1a7aA1 VAL 239 H 0.11 0.24 0.09 -0.55 8.24 8.14 1a7aA1 VAL 239 HA 0.01 0.18 0.68 -0.75 4.13 4.25 1a7aA1 VAL 239 HB 0.40 0.02 0.10 -0.04 2.12 2.59 1a7aA1 VAL 239 HG13 -0.15 -0.04 -0.27 -0.04 0.97 0.48 1a7aA1 VAL 239 HG23 0.10 0.07 -0.07 -0.04 0.95 1.01 1a7aA1 ILE 240 H -0.04 0.86 0.49 -0.55 8.25 9.01 1a7aA1 ILE 240 HA 0.01 0.22 0.93 -0.75 4.18 4.58 1a7aA1 ILE 240 HB -0.06 -0.03 0.12 -0.04 1.89 1.87 1a7aA1 ILE 240 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 1a7aA1 ILE 240 HG13 -0.02 0.12 -0.18 -0.04 1.21 1.08 1a7aA1 ILE 240 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.68 1a7aA1 ILE 240 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 1a7aA1 ILE 241 H -0.04 0.79 0.33 -0.55 8.25 8.77 1a7aA1 ILE 241 HA -0.07 0.22 1.10 -0.75 4.18 4.68 1a7aA1 ILE 241 HB -0.16 0.07 -0.10 -0.04 1.89 1.65 1a7aA1 ILE 241 HG12 -0.14 0.10 -0.04 -0.04 1.49 1.37 1a7aA1 ILE 241 HG13 -0.25 -0.04 -0.54 -0.04 1.21 0.34 1a7aA1 ILE 241 HG23 -0.13 -0.03 -0.29 -0.04 0.93 0.44 1a7aA1 ILE 241 HD13 -0.58 -0.01 -0.15 -0.04 0.88 0.09 1a7aA1 THR 242 H -0.03 0.42 0.34 -0.55 8.28 8.47 1a7aA1 THR 242 HA -0.03 0.48 1.08 -0.75 4.39 5.17 1a7aA1 THR 242 HB -0.02 0.02 0.14 -0.04 4.32 4.41 1a7aA1 THR 242 HG23 -0.03 0.05 -0.21 -0.04 1.22 0.99 1a7aA1 GLU 243 H -0.01 0.47 0.23 -0.55 8.60 8.74 1a7aA1 GLU 243 HA 0.01 -0.03 0.68 -0.75 4.29 4.20 1a7aA1 GLU 243 HB2 -0.01 0.12 -0.23 -0.04 2.09 1.93 1a7aA1 GLU 243 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 1a7aA1 GLU 243 HG2 0.06 0.16 -0.14 -0.04 2.34 2.38 1a7aA1 GLU 243 HG3 0.06 0.11 -0.28 -0.04 2.34 2.19 1a7aA1 ILE 244 H 0.01 0.00 0.20 -0.55 8.25 7.92 1a7aA1 ILE 244 HA 0.00 0.28 0.88 -0.75 4.18 4.59 1a7aA1 ILE 244 HB 0.01 0.07 0.11 -0.04 1.89 2.04 1a7aA1 ILE 244 HG12 0.02 -0.15 0.09 -0.04 1.49 1.41 1a7aA1 ILE 244 HG13 0.01 0.06 -0.29 -0.04 1.21 0.95 1a7aA1 ILE 244 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1a7aA1 ILE 244 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1a7aA1 ASP 245 H 0.02 -0.11 0.10 -0.55 8.40 7.86 1a7aA1 ASP 245 HA 0.01 0.33 0.85 -0.75 4.63 5.07 1a7aA1 ASP 245 HB2 0.02 0.05 0.05 -0.04 2.71 2.79 1a7aA1 ASP 245 HB3 0.03 -0.10 0.15 -0.04 2.70 2.74 1a7aA1 PRO 246 HA 0.00 0.11 0.30 -0.51 4.44 4.35 1a7aA1 PRO 246 HB2 0.00 -0.02 0.11 -0.04 2.28 2.33 1a7aA1 PRO 246 HB3 0.00 0.10 0.06 -0.04 2.02 2.14 1a7aA1 PRO 246 HG2 0.00 0.08 0.10 -0.04 2.03 2.17 1a7aA1 PRO 246 HG3 0.00 0.10 0.07 -0.04 2.03 2.15 1a7aA1 PRO 246 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 1a7aA1 PRO 246 HD3 0.01 0.30 0.34 -0.04 3.65 4.26 1a7aA1 ILE 247 H 0.01 0.13 -0.10 -0.55 8.25 7.73 1a7aA1 ILE 247 HA 0.01 0.13 0.38 -0.75 4.18 3.95 1a7aA1 ILE 247 HB 0.02 -0.10 0.09 -0.04 1.89 1.86 1a7aA1 ILE 247 HG12 0.00 0.07 0.03 -0.04 1.49 1.55 1a7aA1 ILE 247 HG13 0.01 -0.08 0.09 -0.04 1.21 1.18 1a7aA1 ILE 247 HG23 0.01 0.04 -0.08 -0.04 0.93 0.86 1a7aA1 ILE 247 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 1a7aA1 ASN 248 H 0.04 0.02 -0.12 -0.55 8.53 7.92 1a7aA1 ASN 248 HA 0.15 0.13 0.37 -0.75 4.76 4.65 1a7aA1 ASN 248 HB2 0.06 -0.05 0.09 -0.04 2.88 2.94 1a7aA1 ASN 248 HB3 0.17 0.01 -0.01 -0.04 2.79 2.92 1a7aA1 ASN 248 HD21 0.01 -0.06 0.03 -0.04 7.03 6.96 1a7aA1 ASN 248 HD22 0.06 0.38 0.08 -0.04 7.74 8.23 1a7aA1 ALA 249 H 0.02 0.49 -0.35 -0.55 8.40 8.01 1a7aA1 ALA 249 HA -0.05 -0.03 0.30 -0.75 4.34 3.81 1a7aA1 ALA 249 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1a7aA1 LEU 250 H 0.00 0.76 0.06 -0.55 8.37 8.65 1a7aA1 LEU 250 HA -0.02 -0.02 0.37 -0.75 4.35 3.94 1a7aA1 LEU 250 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 1a7aA1 LEU 250 HB3 0.01 0.03 0.14 -0.04 1.64 1.78 1a7aA1 LEU 250 HG -0.00 0.06 -0.14 -0.04 1.64 1.51 1a7aA1 LEU 250 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1a7aA1 LEU 250 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1a7aA1 GLN 251 H 0.03 0.53 -0.16 -0.55 8.47 8.32 1a7aA1 GLN 251 HA 0.04 0.00 0.33 -0.75 4.36 3.98 1a7aA1 GLN 251 HB2 0.25 0.07 0.15 -0.04 2.15 2.58 1a7aA1 GLN 251 HB3 0.21 -0.02 0.02 -0.04 2.02 2.19 1a7aA1 GLN 251 HG2 0.06 -0.04 -0.00 -0.04 2.40 2.37 1a7aA1 GLN 251 HG3 0.08 0.33 -0.04 -0.04 2.39 2.72 1a7aA1 GLN 251 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 1a7aA1 GLN 251 HE22 0.05 0.04 -0.02 -0.04 7.69 7.73 1a7aA1 ALA 252 H -0.21 0.44 -0.09 -0.55 8.40 7.99 1a7aA1 ALA 252 HA -0.49 -0.04 0.34 -0.75 4.34 3.39 1a7aA1 ALA 252 HB3 -0.52 -0.02 0.02 -0.04 1.41 0.86 1a7aA1 ALA 253 H -0.08 0.38 -0.14 -0.55 8.40 8.02 1a7aA1 ALA 253 HA -0.03 0.16 0.21 -0.75 4.34 3.92 1a7aA1 ALA 253 HB3 -0.03 -0.02 0.14 -0.04 1.41 1.46 1a7aA1 GLU 255 HA -0.04 -0.15 0.34 -0.75 4.29 3.69 1a7aA1 GLU 255 HB2 0.14 0.04 0.10 -0.04 2.09 2.33 1a7aA1 GLU 255 HB3 0.01 -0.11 0.13 -0.04 1.99 1.98 1a7aA1 GLU 255 HG2 0.10 0.24 0.13 -0.04 2.34 2.78 1a7aA1 GLU 255 HG3 0.29 -0.14 -0.01 -0.04 2.34 2.44 1a7aA1 GLY 256 H -0.09 0.58 -1.16 -0.55 8.43 7.21 1a7aA1 GLY 256 HA2 -0.11 -0.04 0.36 -0.51 4.01 3.71 1a7aA1 GLY 256 HA3 -0.22 0.05 0.69 -0.51 4.01 4.02 1a7aA1 TYR 257 H -0.09 0.43 -0.31 -0.55 8.29 7.78 1a7aA1 TYR 257 HA -0.05 0.17 0.75 -0.75 4.56 4.67 1a7aA1 TYR 257 HB2 -0.18 -0.12 -0.21 -0.04 3.06 2.51 1a7aA1 TYR 257 HB3 -0.09 0.06 -0.10 -0.04 2.98 2.81 1a7aA1 TYR 257 HD2 -0.13 0.11 -0.04 -0.04 7.15 7.06 1a7aA1 TYR 257 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 1a7aA1 GLU 258 H 0.06 0.25 0.19 -0.55 8.60 8.56 1a7aA1 GLU 258 HA -0.00 0.07 0.51 -0.75 4.29 4.11 1a7aA1 GLU 258 HB2 -0.00 0.05 0.08 -0.04 2.09 2.18 1a7aA1 GLU 258 HB3 0.01 -0.01 0.15 -0.04 1.99 2.09 1a7aA1 GLU 258 HG2 -0.01 -0.03 -0.39 -0.04 2.34 1.86 1a7aA1 GLU 258 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 1a7aA1 VAL 259 H -0.02 0.18 0.18 -0.55 8.24 8.04 1a7aA1 VAL 259 HA -0.04 0.32 1.09 -0.75 4.13 4.74 1a7aA1 VAL 259 HB -0.03 -0.04 0.14 -0.04 2.12 2.15 1a7aA1 VAL 259 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 1a7aA1 VAL 259 HG23 -0.08 0.08 -0.11 -0.04 0.95 0.80 1a7aA1 THR 260 H -0.03 0.57 0.28 -0.55 8.28 8.56 1a7aA1 THR 260 HA -0.02 0.20 0.82 -0.75 4.39 4.64 1a7aA1 THR 260 HB -0.02 0.03 0.02 -0.04 4.32 4.31 1a7aA1 THR 260 HG23 -0.01 -0.08 0.12 -0.04 1.22 1.20 1a7aA1 THR 261 H -0.02 0.15 0.11 -0.55 8.28 7.97 1a7aA1 THR 261 HA -0.03 0.21 0.68 -0.75 4.39 4.50 1a7aA1 THR 261 HB -0.02 0.09 0.11 -0.04 4.32 4.46 1a7aA1 THR 261 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 1a7aA1 ASP 263 HA -0.04 -0.01 0.27 -0.75 4.63 4.09 1a7aA1 ASP 263 HB2 -0.00 -0.06 -0.10 -0.04 2.71 2.51 1a7aA1 ASP 263 HB3 0.02 0.07 -0.06 -0.04 2.70 2.69 1a7aA1 GLU 264 H -0.04 0.21 -0.77 -0.55 8.60 7.46 1a7aA1 GLU 264 HA -0.01 0.14 0.59 -0.75 4.29 4.25 1a7aA1 GLU 264 HB2 -0.02 0.01 0.21 -0.04 2.09 2.25 1a7aA1 GLU 264 HB3 -0.01 0.05 0.01 -0.04 1.99 1.99 1a7aA1 GLU 264 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.17 1a7aA1 GLU 264 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1a7aA1 ALA 265 H -0.03 0.52 0.20 -0.55 8.40 8.55 1a7aA1 ALA 265 HA 0.01 0.10 0.30 -0.75 4.34 4.00 1a7aA1 ALA 265 HB3 -0.01 0.00 -0.08 -0.04 1.41 1.29 1a7aA1 CYS 266 H -0.04 0.12 -0.60 -0.55 8.50 7.43 1a7aA1 CYS 266 HA 0.29 0.03 0.23 -0.75 4.58 4.37 1a7aA1 CYS 266 HB2 -0.18 0.05 0.01 -0.04 2.97 2.81 1a7aA1 CYS 266 HB3 -0.31 -0.12 -0.05 -0.04 2.97 2.45 1a7aA1 GLN 267 H 0.04 0.35 -0.48 -0.55 8.47 7.84 1a7aA1 GLN 267 HA 0.06 0.33 0.50 -0.75 4.36 4.50 1a7aA1 GLN 267 HB2 0.03 -0.02 0.00 -0.04 2.15 2.12 1a7aA1 GLN 267 HB3 0.03 -0.01 0.16 -0.04 2.02 2.15 1a7aA1 GLN 267 HG2 0.02 -0.06 0.00 -0.04 2.40 2.33 1a7aA1 GLN 267 HG3 0.01 0.17 0.12 -0.04 2.39 2.65 1a7aA1 GLN 267 HE21 0.01 -0.11 0.02 -0.04 6.97 6.85 1a7aA1 GLN 267 HE22 0.01 0.18 0.09 -0.04 7.69 7.93 1a7aA1 GLU 268 H 0.09 0.31 -0.38 -0.55 8.60 8.08 1a7aA1 GLU 268 HA 0.03 0.24 1.02 -0.75 4.29 4.82 1a7aA1 GLU 268 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.03 1a7aA1 GLU 268 HB3 -0.01 -0.04 -0.07 -0.04 1.99 1.83 1a7aA1 GLU 268 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 1a7aA1 GLU 268 HG3 0.02 -0.01 -0.30 -0.04 2.34 2.00 1a7aA1 GLY 269 H 0.04 0.33 0.06 -0.55 8.43 8.31 1a7aA1 GLY 269 HA2 -0.29 0.06 0.32 -0.51 4.01 3.59 1a7aA1 GLY 269 HA3 -0.95 -0.07 0.23 -0.51 4.01 2.71 1a7aA1 ASN 270 H -0.20 0.76 0.51 -0.55 8.53 9.05 1a7aA1 ASN 270 HA 0.06 0.23 0.78 -0.75 4.76 5.07 1a7aA1 ASN 270 HB2 -0.04 -0.04 0.11 -0.04 2.88 2.86 1a7aA1 ASN 270 HB3 0.01 0.01 0.12 -0.04 2.79 2.89 1a7aA1 ASN 270 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1a7aA1 ASN 270 HD22 0.04 0.11 -0.02 -0.04 7.74 7.83 1a7aA1 ILE 271 H -0.32 0.20 0.35 -0.55 8.25 7.92 1a7aA1 ILE 271 HA 0.06 0.28 0.94 -0.75 4.18 4.71 1a7aA1 ILE 271 HB -0.08 -0.12 0.02 -0.04 1.89 1.67 1a7aA1 ILE 271 HG12 0.02 0.11 -0.07 -0.04 1.49 1.51 1a7aA1 ILE 271 HG13 -0.02 -0.09 -0.55 -0.04 1.21 0.51 1a7aA1 ILE 271 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1a7aA1 ILE 271 HD13 0.00 0.00 -0.17 -0.04 0.88 0.67 1a7aA1 PHE 272 H 0.23 0.88 0.42 -0.55 8.34 9.31 1a7aA1 PHE 272 HA -0.00 0.25 1.10 -0.75 4.62 5.22 1a7aA1 PHE 272 HB2 0.02 -0.08 0.10 -0.04 3.15 3.15 1a7aA1 PHE 272 HB3 -0.02 -0.10 -0.03 -0.04 3.06 2.86 1a7aA1 PHE 272 HD2 -0.02 -0.02 -0.31 -0.04 7.28 6.90 1a7aA1 PHE 272 HE2 -0.03 0.09 -0.36 -0.04 7.38 7.04 1a7aA1 PHE 272 HZ -0.02 0.30 -0.08 -0.04 7.32 7.48 1a7aA1 VAL 273 H 0.07 0.72 0.35 -0.55 8.24 8.83 1a7aA1 VAL 273 HA 0.08 0.36 0.99 -0.75 4.13 4.80 1a7aA1 VAL 273 HB 0.02 -0.01 0.06 -0.04 2.12 2.16 1a7aA1 VAL 273 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.66 1a7aA1 VAL 273 HG23 0.04 0.02 -0.33 -0.04 0.95 0.64 1a7aA1 THR 274 H 0.06 0.38 0.34 -0.55 8.28 8.52 1a7aA1 THR 274 HA 0.03 0.12 0.99 -0.75 4.39 4.78 1a7aA1 THR 274 HB 0.03 -0.04 0.10 -0.04 4.32 4.36 1a7aA1 THR 274 HG23 0.03 0.04 -0.11 -0.04 1.22 1.15 1a7aA1 THR 275 H 0.02 0.76 0.38 -0.55 8.28 8.88 1a7aA1 THR 275 HA 0.02 0.09 0.82 -0.75 4.39 4.57 1a7aA1 THR 275 HB 0.00 -0.16 -0.05 -0.04 4.32 4.07 1a7aA1 THR 275 HG23 0.01 0.06 -0.31 -0.04 1.22 0.93 1a7aA1 THR 276 H 0.02 0.01 0.08 -0.55 8.28 7.83 1a7aA1 THR 276 HA 0.01 0.03 0.46 -0.75 4.39 4.15 1a7aA1 THR 276 HB 0.01 0.04 0.05 -0.04 4.32 4.38 1a7aA1 THR 276 HG23 0.01 -0.30 0.08 -0.04 1.22 0.97 1a7aA1 GLY 277 H 0.00 0.15 0.14 -0.55 8.43 8.18 1a7aA1 GLY 277 HA2 0.00 0.17 0.95 -0.51 4.01 4.63 1a7aA1 GLY 277 HA3 -0.02 0.02 0.37 -0.51 4.01 3.86 1a7aA1 CYS 278 H 0.01 0.03 -0.09 -0.55 8.50 7.90 1a7aA1 CYS 278 HA 0.01 0.27 0.95 -0.75 4.58 5.05 1a7aA1 CYS 278 HB2 -0.00 0.02 0.11 -0.04 2.97 3.05 1a7aA1 CYS 278 HB3 -0.01 -0.06 -0.18 -0.04 2.97 2.68 1a7aA1 ILE 279 H 0.01 0.13 0.08 -0.55 8.25 7.92 1a7aA1 ILE 279 HA 0.02 0.25 0.36 -0.75 4.18 4.05 1a7aA1 ILE 279 HB 0.01 0.01 0.04 -0.04 1.89 1.91 1a7aA1 ILE 279 HG12 0.01 -0.10 0.10 -0.04 1.49 1.46 1a7aA1 ILE 279 HG13 0.00 0.05 -0.17 -0.04 1.21 1.06 1a7aA1 ILE 279 HG23 0.02 0.00 0.02 -0.04 0.93 0.93 1a7aA1 ILE 279 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1a7aA1 ASP 280 H -0.00 0.24 0.15 -0.55 8.40 8.24 1a7aA1 ASP 280 HA -0.03 -0.06 0.25 -0.75 4.63 4.03 1a7aA1 ASP 280 HB2 -0.01 0.23 0.03 -0.04 2.71 2.92 1a7aA1 ASP 280 HB3 -0.04 -0.02 0.08 -0.04 2.70 2.68 1a7aA1 ILE 281 H -0.02 0.38 0.15 -0.55 8.25 8.21 1a7aA1 ILE 281 HA 0.00 0.20 0.80 -0.75 4.18 4.43 1a7aA1 ILE 281 HB -0.01 0.12 0.14 -0.04 1.89 2.09 1a7aA1 ILE 281 HG12 0.00 0.07 -0.12 -0.04 1.49 1.40 1a7aA1 ILE 281 HG13 0.01 -0.17 -0.00 -0.04 1.21 1.01 1a7aA1 ILE 281 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1a7aA1 ILE 281 HD13 0.00 0.01 -0.21 -0.04 0.88 0.64 1a7aA1 ILE 282 H -0.08 0.33 0.24 -0.55 8.25 8.19 1a7aA1 ILE 282 HA 0.11 0.21 0.86 -0.75 4.18 4.61 1a7aA1 ILE 282 HB -0.25 -0.13 0.15 -0.04 1.89 1.62 1a7aA1 ILE 282 HG12 -0.18 0.13 -0.17 -0.04 1.49 1.22 1a7aA1 ILE 282 HG13 -0.08 -0.12 -0.32 -0.04 1.21 0.65 1a7aA1 ILE 282 HG23 -0.84 0.03 -0.17 -0.04 0.93 -0.09 1a7aA1 ILE 282 HD13 -0.09 0.01 -0.16 -0.04 0.88 0.61 1a7aA1 LEU 283 H -0.42 0.20 0.02 -0.55 8.37 7.63 1a7aA1 LEU 283 HA -0.39 0.19 0.89 -0.75 4.35 4.29 1a7aA1 LEU 283 HB2 -0.67 -0.04 0.02 -0.04 1.64 0.91 1a7aA1 LEU 283 HB3 -0.38 -0.07 0.16 -0.04 1.64 1.32 1a7aA1 LEU 283 HG -0.24 0.09 -0.06 -0.04 1.64 1.39 1a7aA1 LEU 283 HD13 -0.13 0.01 -0.20 -0.04 0.93 0.57 1a7aA1 LEU 283 HD23 -0.26 0.00 -0.36 -0.04 0.89 0.22 1a7aA1 GLY 284 H -0.69 0.19 0.13 -0.55 8.43 7.51 1a7aA1 GLY 284 HA2 -1.97 0.12 0.35 -0.51 4.01 2.00 1a7aA1 GLY 284 HA3 -1.96 0.12 0.29 -0.51 4.01 1.95 1a7aA1 ARG 285 H -0.51 0.04 -0.17 -0.55 8.46 7.26 1a7aA1 ARG 285 HA -0.20 0.11 0.30 -0.75 4.34 3.79 1a7aA1 ARG 285 HB2 -0.59 -0.13 -0.01 -0.04 1.90 1.13 1a7aA1 ARG 285 HB3 -0.18 0.12 -0.08 -0.04 1.80 1.62 1a7aA1 ARG 285 HG2 -0.13 0.08 0.01 -0.04 1.67 1.59 1a7aA1 ARG 285 HG3 -0.21 -0.07 0.03 -0.04 1.67 1.38 1a7aA1 ARG 285 HD2 -0.13 0.04 -0.01 -0.04 3.22 3.08 1a7aA1 ARG 285 HD3 -0.30 -0.10 -0.00 -0.04 3.22 2.78 1a7aA1 HIS 286 H -0.60 -0.05 -0.49 -0.55 8.41 6.73 1a7aA1 HIS 286 HA -0.21 0.13 0.42 -0.75 4.63 4.22 1a7aA1 HIS 286 HB2 -0.60 0.07 0.10 -0.04 3.26 2.79 1a7aA1 HIS 286 HB3 -0.41 0.07 -0.03 -0.04 3.20 2.79 1a7aA1 HIS 286 HD2 -0.15 0.10 -0.16 -0.04 6.97 6.71 1a7aA1 HIS 286 HE1 -0.13 0.15 -0.01 -0.04 7.75 7.71 1a7aA1 PHE 287 H -0.55 0.50 0.01 -0.55 8.34 7.75 1a7aA1 PHE 287 HA -0.21 0.07 0.25 -0.75 4.62 3.97 1a7aA1 PHE 287 HB2 -0.82 -0.04 0.07 -0.04 3.15 2.31 1a7aA1 PHE 287 HB3 -0.11 0.01 -0.13 -0.04 3.06 2.78 1a7aA1 PHE 287 HD2 -0.36 0.02 -0.20 -0.04 7.28 6.69 1a7aA1 PHE 287 HE2 -0.08 0.06 -0.20 -0.04 7.38 7.12 1a7aA1 PHE 287 HZ -0.08 -0.11 -0.27 -0.04 7.32 6.83 1a7aA1 GLU 288 H -0.17 0.49 -0.33 -0.55 8.60 8.04 1a7aA1 GLU 288 HA 0.11 -0.03 0.29 -0.75 4.29 3.90 1a7aA1 GLU 288 HB2 -0.01 0.11 -0.02 -0.04 2.09 2.12 1a7aA1 GLU 288 HB3 0.08 -0.06 0.03 -0.04 1.99 2.00 1a7aA1 GLU 288 HG2 0.35 -0.09 -0.03 -0.04 2.34 2.54 1a7aA1 GLU 288 HG3 -0.21 0.34 0.03 -0.04 2.34 2.45 1a7aA1 GLN 289 H -0.02 0.39 -0.46 -0.55 8.47 7.85 1a7aA1 GLN 289 HA 0.03 0.13 0.75 -0.75 4.36 4.52 1a7aA1 GLN 289 HB2 0.01 0.05 0.00 -0.04 2.15 2.16 1a7aA1 GLN 289 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1a7aA1 GLN 289 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.25 1a7aA1 GLN 289 HG3 -0.00 0.09 -0.06 -0.04 2.39 2.38 1a7aA1 GLN 289 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 1a7aA1 GLN 289 HE22 0.01 0.14 -0.04 -0.04 7.69 7.76 1a7aA1 LYS 291 HA 0.07 -0.13 0.11 -0.75 4.32 3.61 1a7aA1 LYS 291 HB2 0.09 0.05 -0.01 -0.04 1.87 1.96 1a7aA1 LYS 291 HB3 0.06 -0.14 0.09 -0.04 1.79 1.77 1a7aA1 LYS 291 HG2 0.06 -0.02 0.16 -0.04 1.46 1.62 1a7aA1 LYS 291 HG3 0.11 0.07 -0.17 -0.04 1.46 1.43 1a7aA1 LYS 291 HD2 0.04 0.04 -0.02 -0.04 1.69 1.72 1a7aA1 LYS 291 HD3 0.05 0.02 -0.12 -0.04 1.68 1.58 1a7aA1 LYS 291 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 1a7aA1 LYS 291 HE3 0.04 -0.06 0.04 -0.04 2.99 2.96 1a7aA1 ASP 292 H 0.05 0.02 0.09 -0.55 8.40 8.02 1a7aA1 ASP 292 HA 0.06 -0.07 0.50 -0.75 4.63 4.37 1a7aA1 ASP 292 HB2 0.04 -0.01 0.17 -0.04 2.71 2.87 1a7aA1 ASP 292 HB3 0.04 0.04 0.09 -0.04 2.70 2.83 1a7aA1 ASP 293 H 0.06 0.05 0.31 -0.55 8.40 8.27 1a7aA1 ASP 293 HA 0.07 -0.09 0.15 -0.75 4.63 4.00 1a7aA1 ASP 293 HB2 0.05 0.05 -0.30 -0.04 2.71 2.46 1a7aA1 ASP 293 HB3 0.05 0.02 0.18 -0.04 2.70 2.91 1a7aA1 ALA 294 H 0.11 0.38 -0.13 -0.55 8.40 8.22 1a7aA1 ALA 294 HA 0.15 0.17 0.47 -0.75 4.34 4.38 1a7aA1 ALA 294 HB3 0.31 0.01 -0.03 -0.04 1.41 1.66 1a7aA1 ILE 295 H 0.15 0.74 0.34 -0.55 8.25 8.94 1a7aA1 ILE 295 HA 0.12 0.19 1.01 -0.75 4.18 4.75 1a7aA1 ILE 295 HB 0.08 -0.04 0.27 -0.04 1.89 2.16 1a7aA1 ILE 295 HG12 0.07 -0.04 -0.01 -0.04 1.49 1.46 1a7aA1 ILE 295 HG13 0.07 0.23 0.06 -0.04 1.21 1.53 1a7aA1 ILE 295 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 1a7aA1 ILE 295 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 1a7aA1 VAL 296 H 0.13 0.70 0.33 -0.55 8.24 8.86 1a7aA1 VAL 296 HA 0.24 0.14 0.97 -0.75 4.13 4.72 1a7aA1 VAL 296 HB 0.16 -0.03 0.05 -0.04 2.12 2.26 1a7aA1 VAL 296 HG13 0.16 -0.05 -0.17 -0.04 0.97 0.86 1a7aA1 VAL 296 HG23 0.16 0.03 -0.25 -0.04 0.95 0.86 1a7aA1 CYS 297 H 0.13 0.68 0.37 -0.55 8.50 9.14 1a7aA1 CYS 297 HA 0.08 0.03 0.68 -0.75 4.58 4.62 1a7aA1 CYS 297 HB2 0.06 -0.04 0.11 -0.04 2.97 3.05 1a7aA1 CYS 297 HB3 0.07 0.12 -0.16 -0.04 2.97 2.96 1a7aA1 ASN 298 H 0.06 0.28 0.12 -0.55 8.53 8.45 1a7aA1 ASN 298 HA 0.06 0.02 1.04 -0.75 4.76 5.13 1a7aA1 ASN 298 HB2 0.06 -0.09 0.02 -0.04 2.88 2.83 1a7aA1 ASN 298 HB3 0.06 0.23 0.01 -0.04 2.79 3.06 1a7aA1 ASN 298 HD21 0.05 0.16 -0.18 -0.04 7.03 7.02 1a7aA1 ASN 298 HD22 0.06 0.45 -0.01 -0.04 7.74 8.20 1a7aA1 ILE 299 H 0.04 0.48 0.36 -0.55 8.25 8.58 1a7aA1 ILE 299 HA 0.04 -0.01 0.85 -0.75 4.18 4.31 1a7aA1 ILE 299 HB 0.04 0.03 -0.16 -0.04 1.89 1.76 1a7aA1 ILE 299 HG12 0.04 -0.01 0.15 -0.04 1.49 1.63 1a7aA1 ILE 299 HG13 0.03 -0.15 0.12 -0.04 1.21 1.17 1a7aA1 ILE 299 HG23 0.03 0.05 -0.14 -0.04 0.93 0.84 1a7aA1 ILE 299 HD13 0.06 0.03 -0.01 -0.04 0.88 0.92 1a7aA1 GLY 300 H 0.04 -0.02 0.21 -0.55 8.43 8.12 1a7aA1 GLY 300 HA2 0.04 0.07 0.57 -0.51 4.01 4.18 1a7aA1 GLY 300 HA3 0.04 0.11 0.33 -0.51 4.01 3.98 1a7aA1 HIS 301 H 0.06 0.04 0.18 -0.55 8.41 8.16 1a7aA1 HIS 301 HA -0.01 0.11 0.36 -0.75 4.63 4.34 1a7aA1 HIS 301 HB2 -0.14 -0.09 0.18 -0.04 3.26 3.17 1a7aA1 HIS 301 HB3 -0.37 -0.05 0.20 -0.04 3.20 2.95 1a7aA1 HIS 301 HD2 -1.68 0.06 -0.00 -0.04 6.97 5.31 1a7aA1 HIS 301 HE1 -0.09 0.07 0.08 -0.04 7.75 7.77 1a7aA1 PHE 302 H -0.01 0.04 -0.00 -0.55 8.34 7.81 1a7aA1 PHE 302 HA -0.21 0.17 0.73 -0.75 4.62 4.55 1a7aA1 PHE 302 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.10 1a7aA1 PHE 302 HB3 -0.04 0.05 -0.11 -0.04 3.06 2.92 1a7aA1 PHE 302 HD2 -0.14 0.04 -0.03 -0.04 7.28 7.11 1a7aA1 PHE 302 HE2 0.05 0.06 -0.02 -0.04 7.38 7.43 1a7aA1 PHE 302 HZ 0.12 0.04 -0.08 -0.04 7.32 7.35 1a7aA1 ASP 303 H 0.07 0.18 0.08 -0.55 8.40 8.18 1a7aA1 ASP 303 HA 0.07 0.19 0.56 -0.75 4.63 4.69 1a7aA1 ASP 303 HB2 0.06 0.06 -0.03 -0.04 2.71 2.77 1a7aA1 ASP 303 HB3 0.06 -0.02 -0.13 -0.04 2.70 2.57 1a7aA1 VAL 304 H 0.07 0.30 -0.02 -0.55 8.24 8.05 1a7aA1 VAL 304 HA 0.03 0.26 0.86 -0.75 4.13 4.53 1a7aA1 VAL 304 HB 0.03 -0.01 0.03 -0.04 2.12 2.13 1a7aA1 VAL 304 HG13 0.02 -0.00 -0.39 -0.04 0.97 0.57 1a7aA1 VAL 304 HG23 0.08 0.03 -0.40 -0.04 0.95 0.61 1a7aA1 GLU 305 H 0.05 0.10 0.11 -0.55 8.60 8.31 1a7aA1 GLU 305 HA 0.02 0.19 0.71 -0.75 4.29 4.45 1a7aA1 GLU 305 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 1a7aA1 GLU 305 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 1a7aA1 GLU 305 HG2 0.03 0.47 -0.17 -0.04 2.34 2.63 1a7aA1 GLU 305 HG3 0.05 -0.08 -0.07 -0.04 2.34 2.19 1a7aA1 ILE 306 H 0.05 0.16 -0.10 -0.55 8.25 7.80 1a7aA1 ILE 306 HA -0.03 0.18 0.90 -0.75 4.18 4.47 1a7aA1 ILE 306 HB 0.09 -0.02 0.04 -0.04 1.89 1.96 1a7aA1 ILE 306 HG12 0.02 0.09 -0.18 -0.04 1.49 1.38 1a7aA1 ILE 306 HG13 0.05 -0.18 -0.20 -0.04 1.21 0.83 1a7aA1 ILE 306 HG23 0.20 0.03 -0.28 -0.04 0.93 0.84 1a7aA1 ILE 306 HD13 0.09 0.05 -0.33 -0.04 0.88 0.65 1a7aA1 ASP 307 H -0.02 0.64 0.14 -0.55 8.40 8.61 1a7aA1 ASP 307 HA 0.09 0.09 0.45 -0.75 4.63 4.51 1a7aA1 ASP 307 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 1a7aA1 ASP 307 HB3 0.06 0.03 0.24 -0.04 2.70 3.00 1a7aA1 VAL 308 H 0.12 0.59 0.19 -0.55 8.24 8.58 1a7aA1 VAL 308 HA 0.09 0.08 0.25 -0.75 4.13 3.80 1a7aA1 VAL 308 HB 0.09 -0.01 0.10 -0.04 2.12 2.26 1a7aA1 VAL 308 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 1a7aA1 VAL 308 HG23 0.09 0.12 -0.16 -0.04 0.95 0.95 1a7aA1 LYS 309 H 0.10 0.14 -0.11 -0.55 8.42 8.00 1a7aA1 LYS 309 HA 0.07 0.07 0.34 -0.75 4.32 4.04 1a7aA1 LYS 309 HB2 0.10 -0.04 0.01 -0.04 1.87 1.90 1a7aA1 LYS 309 HB3 0.06 0.08 -0.02 -0.04 1.79 1.87 1a7aA1 LYS 309 HG2 0.05 0.04 0.04 -0.04 1.46 1.55 1a7aA1 LYS 309 HG3 0.06 -0.04 0.07 -0.04 1.46 1.51 1a7aA1 LYS 309 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1a7aA1 LYS 309 HD3 0.04 0.04 -0.00 -0.04 1.68 1.71 1a7aA1 LYS 309 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1a7aA1 LYS 309 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1a7aA1 TRP 310 H 0.31 0.17 -0.45 -0.55 7.97 7.46 1a7aA1 TRP 310 HA 0.02 0.07 0.33 -0.75 4.62 4.28 1a7aA1 TRP 310 HB2 0.06 -0.10 0.07 -0.04 3.23 3.23 1a7aA1 TRP 310 HB3 0.15 0.17 -0.01 -0.04 3.23 3.50 1a7aA1 TRP 310 HD1 0.02 0.00 0.02 -0.04 7.22 7.21 1a7aA1 TRP 310 HE1 0.01 0.04 -0.02 -0.04 10.20 10.20 1a7aA1 TRP 310 HE3 -0.11 0.06 -0.53 -0.04 7.59 6.97 1a7aA1 TRP 310 HZ2 0.03 0.04 -0.04 -0.04 7.44 7.42 1a7aA1 TRP 310 HZ3 -0.11 0.05 -0.17 -0.04 7.13 6.86 1a7aA1 TRP 310 HH2 0.03 0.03 -0.07 -0.04 7.19 7.14 1a7aA1 LEU 311 H 0.15 0.48 -0.25 -0.55 8.37 8.21 1a7aA1 LEU 311 HA -0.10 0.05 0.45 -0.75 4.35 3.99 1a7aA1 LEU 311 HB2 -0.39 0.13 0.14 -0.04 1.64 1.48 1a7aA1 LEU 311 HB3 -1.14 0.00 -0.05 -0.04 1.64 0.41 1a7aA1 LEU 311 HG -0.61 -0.01 -0.07 -0.04 1.64 0.91 1a7aA1 LEU 311 HD13 -0.99 -0.01 -0.10 -0.04 0.93 -0.21 1a7aA1 LEU 311 HD23 -0.83 0.00 -0.13 -0.04 0.89 -0.11 1a7aA1 ASN 312 H 0.03 0.29 -0.04 -0.55 8.53 8.26 1a7aA1 ASN 312 HA 0.17 0.07 0.38 -0.75 4.76 4.63 1a7aA1 ASN 312 HB2 0.04 0.03 0.09 -0.04 2.88 3.00 1a7aA1 ASN 312 HB3 0.04 0.01 0.02 -0.04 2.79 2.83 1a7aA1 ASN 312 HD21 0.10 -0.04 -0.12 -0.04 7.03 6.93 1a7aA1 ASN 312 HD22 0.07 -0.06 -0.09 -0.04 7.74 7.62 1a7aA1 GLU 313 H -0.11 0.48 -0.32 -0.55 8.60 8.11 1a7aA1 GLU 313 HA -0.12 0.15 0.60 -0.75 4.29 4.17 1a7aA1 GLU 313 HB2 -0.20 -0.00 0.05 -0.04 2.09 1.90 1a7aA1 GLU 313 HB3 -0.17 -0.04 0.09 -0.04 1.99 1.83 1a7aA1 GLU 313 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.22 1a7aA1 GLU 313 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 1a7aA1 ASN 314 H -0.40 0.24 -0.31 -0.55 8.53 7.51 1a7aA1 ASN 314 HA -0.37 0.18 0.90 -0.75 4.76 4.72 1a7aA1 ASN 314 HB2 -2.06 0.08 0.04 -0.04 2.88 0.90 1a7aA1 ASN 314 HB3 -0.90 -0.11 0.14 -0.04 2.79 1.87 1a7aA1 ASN 314 HD21 -1.17 -0.13 -0.06 -0.04 7.03 5.63 1a7aA1 ASN 314 HD22 -2.90 0.33 0.08 -0.04 7.74 5.21 1a7aA1 ALA 315 H -0.16 0.32 0.01 -0.55 8.40 8.02 1a7aA1 ALA 315 HA -0.05 -0.03 0.71 -0.75 4.34 4.23 1a7aA1 ALA 315 HB3 0.15 -0.01 0.09 -0.04 1.41 1.60 1a7aA1 VAL 316 H -0.01 0.44 0.36 -0.55 8.24 8.48 1a7aA1 VAL 316 HA -0.03 0.05 0.46 -0.75 4.13 3.86 1a7aA1 VAL 316 HB -0.00 0.18 0.04 -0.04 2.12 2.30 1a7aA1 VAL 316 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.90 1a7aA1 VAL 316 HG23 -0.01 -0.03 -0.04 -0.04 0.95 0.82 1a7aA1 GLU 317 H -0.01 0.17 -0.03 -0.55 8.60 8.19 1a7aA1 GLU 317 HA -0.05 0.18 0.64 -0.75 4.29 4.30 1a7aA1 GLU 317 HB2 -0.03 -0.06 -0.03 -0.04 2.09 1.93 1a7aA1 GLU 317 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 1a7aA1 GLU 317 HG2 -0.03 0.14 -0.06 -0.04 2.34 2.36 1a7aA1 GLU 317 HG3 -0.01 -0.04 -0.42 -0.04 2.34 1.82 1a7aA1 LYS 318 H -0.12 0.19 -0.05 -0.55 8.42 7.89 1a7aA1 LYS 318 HA -0.50 0.15 0.55 -0.75 4.32 3.77 1a7aA1 LYS 318 HB2 -0.37 0.09 -0.17 -0.04 1.87 1.39 1a7aA1 LYS 318 HB3 -0.20 -0.01 0.06 -0.04 1.79 1.61 1a7aA1 LYS 318 HG2 -0.31 -0.02 -0.21 -0.04 1.46 0.88 1a7aA1 LYS 318 HG3 -0.98 -0.01 -0.14 -0.04 1.46 0.29 1a7aA1 LYS 318 HD2 -0.14 0.01 -0.06 -0.04 1.69 1.45 1a7aA1 LYS 318 HD3 -0.12 0.01 -0.03 -0.04 1.68 1.50 1a7aA1 LYS 318 HE2 -0.09 -0.00 -0.09 -0.04 2.99 2.77 1a7aA1 LYS 318 HE3 -0.07 -0.03 -0.10 -0.04 2.99 2.76 1a7aA1 VAL 319 H -0.15 0.55 0.15 -0.55 8.24 8.24 1a7aA1 VAL 319 HA -0.08 0.10 0.79 -0.75 4.13 4.19 1a7aA1 VAL 319 HB -0.04 0.05 -0.01 -0.04 2.12 2.08 1a7aA1 VAL 319 HG13 -0.04 -0.01 0.00 -0.04 0.97 0.87 1a7aA1 VAL 319 HG23 -0.05 0.01 0.14 -0.04 0.95 1.01 1a7aA1 ASN 320 H -0.06 0.18 0.18 -0.55 8.53 8.28 1a7aA1 ASN 320 HA -0.06 0.11 1.00 -0.75 4.76 5.06 1a7aA1 ASN 320 HB2 -0.05 -0.03 0.03 -0.04 2.88 2.79 1a7aA1 ASN 320 HB3 -0.03 -0.01 0.19 -0.04 2.79 2.89 1a7aA1 ASN 320 HD21 -0.01 -0.09 -0.12 -0.04 7.03 6.77 1a7aA1 ASN 320 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.54 1a7aA1 ILE 321 H -0.02 0.31 0.30 -0.55 8.25 8.29 1a7aA1 ILE 321 HA -0.01 0.02 0.45 -0.75 4.18 3.88 1a7aA1 ILE 321 HB -0.00 0.05 0.10 -0.04 1.89 2.00 1a7aA1 ILE 321 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 1a7aA1 ILE 321 HG13 -0.00 -0.02 0.01 -0.04 1.21 1.15 1a7aA1 ILE 321 HG23 0.00 0.02 -0.14 -0.04 0.93 0.76 1a7aA1 ILE 321 HD13 -0.01 -0.06 -0.10 -0.04 0.88 0.67 1a7aA1 LYS 322 H -0.01 0.44 0.17 -0.55 8.42 8.46 1a7aA1 LYS 322 HA -0.00 0.06 0.42 -0.75 4.32 4.04 1a7aA1 LYS 322 HB2 0.00 0.00 0.15 -0.04 1.87 1.98 1a7aA1 LYS 322 HB3 -0.00 0.13 0.04 -0.04 1.79 1.91 1a7aA1 LYS 322 HG2 -0.00 -0.14 -0.17 -0.04 1.46 1.11 1a7aA1 LYS 322 HG3 -0.01 0.09 -0.24 -0.04 1.46 1.26 1a7aA1 LYS 322 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1a7aA1 LYS 322 HD3 0.00 0.21 0.04 -0.04 1.68 1.89 1a7aA1 LYS 322 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1a7aA1 LYS 322 HE3 0.01 -0.11 0.03 -0.04 2.99 2.87 1a7aA1 PRO 323 HA -0.02 -0.09 0.46 -0.51 4.44 4.29 1a7aA1 PRO 323 HB2 0.00 0.10 0.12 -0.04 2.28 2.46 1a7aA1 PRO 323 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1a7aA1 PRO 323 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 1a7aA1 PRO 323 HG3 0.02 0.00 0.10 -0.04 2.03 2.11 1a7aA1 PRO 323 HD2 0.01 0.17 0.20 -0.04 3.68 4.02 1a7aA1 PRO 323 HD3 0.01 0.13 0.23 -0.04 3.65 3.97 1a7aA1 GLN 324 H -0.09 0.05 0.20 -0.55 8.47 8.09 1a7aA1 GLN 324 HA -0.21 -0.11 0.37 -0.75 4.36 3.65 1a7aA1 GLN 324 HB2 -0.13 0.38 -0.09 -0.04 2.15 2.27 1a7aA1 GLN 324 HB3 -0.17 -0.17 0.28 -0.04 2.02 1.92 1a7aA1 GLN 324 HG2 -0.39 0.27 0.00 -0.04 2.40 2.24 1a7aA1 GLN 324 HG3 -0.86 -0.17 0.08 -0.04 2.39 1.40 1a7aA1 GLN 324 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.81 1a7aA1 GLN 324 HE22 -0.09 0.24 -0.17 -0.04 7.69 7.62 1a7aA1 VAL 325 H -0.03 0.45 -0.12 -0.55 8.24 7.98 1a7aA1 VAL 325 HA 0.01 0.20 0.96 -0.75 4.13 4.54 1a7aA1 VAL 325 HB -0.01 -0.13 0.13 -0.04 2.12 2.07 1a7aA1 VAL 325 HG13 0.02 0.02 -0.08 -0.04 0.97 0.88 1a7aA1 VAL 325 HG23 -0.01 0.10 -0.20 -0.04 0.95 0.80 1a7aA1 ASP 326 H 0.06 0.60 0.30 -0.55 8.40 8.81 1a7aA1 ASP 326 HA -0.04 0.16 1.23 -0.75 4.63 5.23 1a7aA1 ASP 326 HB2 0.15 -0.07 0.06 -0.04 2.71 2.82 1a7aA1 ASP 326 HB3 -0.22 0.05 -0.12 -0.04 2.70 2.37 1a7aA1 ARG 327 H -0.06 0.88 0.36 -0.55 8.46 9.08 1a7aA1 ARG 327 HA 0.11 0.25 1.08 -0.75 4.34 5.03 1a7aA1 ARG 327 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 1a7aA1 ARG 327 HB3 -0.01 -0.05 0.19 -0.04 1.80 1.89 1a7aA1 ARG 327 HG2 0.04 0.05 -0.17 -0.04 1.67 1.55 1a7aA1 ARG 327 HG3 0.05 0.01 -0.11 -0.04 1.67 1.58 1a7aA1 ARG 327 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1a7aA1 ARG 327 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1a7aA1 TYR 328 H 0.36 0.81 0.40 -0.55 8.29 9.30 1a7aA1 TYR 328 HA -0.03 0.18 0.71 -0.75 4.56 4.66 1a7aA1 TYR 328 HB2 -0.06 -0.02 0.11 -0.04 3.06 3.05 1a7aA1 TYR 328 HB3 -0.05 -0.01 0.04 -0.04 2.98 2.92 1a7aA1 TYR 328 HD2 -0.06 0.19 0.00 -0.04 7.15 7.24 1a7aA1 TYR 328 HE2 -0.04 -0.02 -0.21 -0.04 6.85 6.54 1a7aA1 ARG 329 H 0.07 0.31 0.15 -0.55 8.46 8.44 1a7aA1 ARG 329 HA 0.06 0.29 0.87 -0.75 4.34 4.80 1a7aA1 ARG 329 HB2 0.02 -0.02 -0.10 -0.04 1.90 1.75 1a7aA1 ARG 329 HB3 0.01 -0.12 0.12 -0.04 1.80 1.77 1a7aA1 ARG 329 HG2 0.03 0.11 -0.16 -0.04 1.67 1.61 1a7aA1 ARG 329 HG3 0.03 0.09 -0.11 -0.04 1.67 1.64 1a7aA1 ARG 329 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.07 1a7aA1 ARG 329 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.07 1a7aA1 LEU 330 H 0.08 0.53 0.10 -0.55 8.37 8.53 1a7aA1 LEU 330 HA 0.05 0.06 0.61 -0.75 4.35 4.31 1a7aA1 LEU 330 HB2 0.10 0.03 -0.00 -0.04 1.64 1.73 1a7aA1 LEU 330 HB3 0.15 -0.08 0.12 -0.04 1.64 1.80 1a7aA1 LEU 330 HG 0.10 0.03 -0.13 -0.04 1.64 1.59 1a7aA1 LEU 330 HD13 0.19 0.01 -0.23 -0.04 0.93 0.87 1a7aA1 LEU 330 HD23 0.18 -0.02 -0.13 -0.04 0.89 0.87 1a7aA1 LYS 331 H 0.04 0.23 0.22 -0.55 8.42 8.36 1a7aA1 LYS 331 HA 0.02 0.12 0.45 -0.75 4.32 4.16 1a7aA1 LYS 331 HB2 0.05 -0.02 0.12 -0.04 1.87 1.97 1a7aA1 LYS 331 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 1a7aA1 LYS 331 HG2 -0.02 0.01 0.07 -0.04 1.46 1.48 1a7aA1 LYS 331 HG3 -0.03 0.14 0.18 -0.04 1.46 1.71 1a7aA1 LYS 331 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 1a7aA1 LYS 331 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.64 1a7aA1 LYS 331 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 1a7aA1 LYS 331 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 1a7aA1 ASN 332 H 0.07 0.06 -0.23 -0.55 8.53 7.89 1a7aA1 ASN 332 HA 0.04 0.11 0.44 -0.75 4.76 4.60 1a7aA1 ASN 332 HB2 0.05 0.04 0.15 -0.04 2.88 3.08 1a7aA1 ASN 332 HB3 0.07 0.01 0.10 -0.04 2.79 2.92 1a7aA1 ASN 332 HD21 0.10 0.09 -0.03 -0.04 7.03 7.14 1a7aA1 ASN 332 HD22 0.09 0.06 0.07 -0.04 7.74 7.92 1a7aA1 GLY 333 H 0.04 0.44 -0.76 -0.55 8.43 7.60 1a7aA1 GLY 333 HA2 0.03 0.02 0.27 -0.51 4.01 3.82 1a7aA1 GLY 333 HA3 0.03 0.12 0.62 -0.51 4.01 4.27 1a7aA1 ARG 334 H 0.05 0.05 -0.53 -0.55 8.46 7.48 1a7aA1 ARG 334 HA 0.04 0.08 0.50 -0.75 4.34 4.21 1a7aA1 ARG 334 HB2 0.06 -0.01 -0.07 -0.04 1.90 1.84 1a7aA1 ARG 334 HB3 0.06 0.07 -0.00 -0.04 1.80 1.89 1a7aA1 ARG 334 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 1a7aA1 ARG 334 HG3 0.05 0.04 -0.05 -0.04 1.67 1.66 1a7aA1 ARG 334 HD2 0.06 -0.03 -0.16 -0.04 3.22 3.05 1a7aA1 ARG 334 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1a7aA1 ARG 335 H 0.05 0.01 0.29 -0.55 8.46 8.26 1a7aA1 ARG 335 HA 0.07 0.23 1.16 -0.75 4.34 5.05 1a7aA1 ARG 335 HB2 0.05 -0.10 0.15 -0.04 1.90 1.96 1a7aA1 ARG 335 HB3 0.06 0.04 0.08 -0.04 1.80 1.94 1a7aA1 ARG 335 HG2 0.04 0.05 -0.12 -0.04 1.67 1.60 1a7aA1 ARG 335 HG3 0.04 0.03 -0.25 -0.04 1.67 1.44 1a7aA1 ARG 335 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.15 1a7aA1 ARG 335 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1a7aA1 ILE 336 H 0.11 0.59 0.30 -0.55 8.25 8.70 1a7aA1 ILE 336 HA 0.08 0.29 0.82 -0.75 4.18 4.61 1a7aA1 ILE 336 HB -0.05 -0.15 -0.00 -0.04 1.89 1.65 1a7aA1 ILE 336 HG12 0.08 0.20 0.03 -0.04 1.49 1.76 1a7aA1 ILE 336 HG13 0.06 -0.07 -0.65 -0.04 1.21 0.51 1a7aA1 ILE 336 HG23 -0.07 -0.00 -0.24 -0.04 0.93 0.58 1a7aA1 ILE 336 HD13 0.06 0.02 -0.11 -0.04 0.88 0.82 1a7aA1 ILE 337 H 0.09 0.69 0.16 -0.55 8.25 8.64 1a7aA1 ILE 337 HA 0.12 0.18 0.97 -0.75 4.18 4.69 1a7aA1 ILE 337 HB 0.08 0.05 0.13 -0.04 1.89 2.10 1a7aA1 ILE 337 HG12 0.06 -0.05 -0.10 -0.04 1.49 1.36 1a7aA1 ILE 337 HG13 0.07 -0.09 -0.17 -0.04 1.21 0.98 1a7aA1 ILE 337 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.77 1a7aA1 ILE 337 HD13 0.04 0.05 -0.04 -0.04 0.88 0.89 1a7aA1 LEU 338 H 0.17 0.70 0.42 -0.55 8.37 9.11 1a7aA1 LEU 338 HA 0.08 0.26 0.95 -0.75 4.35 4.89 1a7aA1 LEU 338 HB2 -0.06 0.02 -0.02 -0.04 1.64 1.54 1a7aA1 LEU 338 HB3 0.22 -0.02 0.14 -0.04 1.64 1.95 1a7aA1 LEU 338 HG -0.02 -0.04 -0.09 -0.04 1.64 1.45 1a7aA1 LEU 338 HD13 0.09 0.00 -0.26 -0.04 0.93 0.72 1a7aA1 LEU 338 HD23 0.08 0.03 -0.05 -0.04 0.89 0.91 1a7aA1 LEU 339 H 0.07 0.38 0.34 -0.55 8.37 8.61 1a7aA1 LEU 339 HA 0.02 0.37 1.11 -0.75 4.35 5.09 1a7aA1 LEU 339 HB2 0.04 -0.15 0.13 -0.04 1.64 1.62 1a7aA1 LEU 339 HB3 0.01 0.12 0.08 -0.04 1.64 1.81 1a7aA1 LEU 339 HG 0.06 0.10 -0.09 -0.04 1.64 1.66 1a7aA1 LEU 339 HD13 0.04 0.01 -0.11 -0.04 0.93 0.83 1a7aA1 LEU 339 HD23 0.04 0.04 -0.29 -0.04 0.89 0.63 1a7aA1 ALA 340 H -0.08 0.89 0.33 -0.55 8.40 9.00 1a7aA1 ALA 340 HA -0.33 0.03 0.36 -0.75 4.34 3.65 1a7aA1 ALA 340 HB3 -0.04 0.05 -0.03 -0.04 1.41 1.35 1a7aA1 GLU 341 H 0.03 0.14 -0.70 -0.55 8.60 7.52 1a7aA1 GLU 341 HA 0.10 0.03 0.16 -0.75 4.29 3.83 1a7aA1 GLU 341 HB2 0.28 0.11 0.03 -0.04 2.09 2.47 1a7aA1 GLU 341 HB3 0.15 -0.03 0.15 -0.04 1.99 2.23 1a7aA1 GLU 341 HG2 0.10 0.04 -0.08 -0.04 2.34 2.36 1a7aA1 GLU 341 HG3 0.04 -0.06 -0.31 -0.04 2.34 1.97 1a7aA1 GLY 342 H 0.08 0.55 -0.17 -0.55 8.43 8.34 1a7aA1 GLY 342 HA2 0.08 -0.06 0.27 -0.51 4.01 3.80 1a7aA1 GLY 342 HA3 0.09 0.07 0.60 -0.51 4.01 4.25 1a7aA1 ARG 343 H 0.14 0.53 -0.46 -0.55 8.46 8.12 1a7aA1 ARG 343 HA 0.09 0.00 0.57 -0.75 4.34 4.24 1a7aA1 ARG 343 HB2 0.37 0.21 0.13 -0.04 1.90 2.56 1a7aA1 ARG 343 HB3 0.18 -0.11 0.05 -0.04 1.80 1.88 1a7aA1 ARG 343 HG2 0.07 -0.10 0.01 -0.04 1.67 1.60 1a7aA1 ARG 343 HG3 0.18 0.14 -0.07 -0.04 1.67 1.89 1a7aA1 ARG 343 HD2 0.33 0.09 0.03 -0.04 3.22 3.63 1a7aA1 ARG 343 HD3 -0.10 -0.17 0.05 -0.04 3.22 2.95 1a7aA1 LEU 344 H 0.06 0.19 0.03 -0.55 8.37 8.10 1a7aA1 LEU 344 HA 0.05 0.11 0.23 -0.75 4.35 3.98 1a7aA1 LEU 344 HB2 0.02 -0.04 0.01 -0.04 1.64 1.58 1a7aA1 LEU 344 HB3 0.05 0.32 -0.04 -0.04 1.64 1.93 1a7aA1 LEU 344 HG -0.03 -0.14 0.03 -0.04 1.64 1.46 1a7aA1 LEU 344 HD13 0.12 0.02 -0.00 -0.04 0.93 1.02 1a7aA1 LEU 344 HD23 0.09 0.01 0.02 -0.04 0.89 0.97 1a7aA1 VAL 345 H 0.04 0.71 0.37 -0.55 8.24 8.81 1a7aA1 VAL 345 HA 0.02 0.08 0.36 -0.75 4.13 3.84 1a7aA1 VAL 345 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 1a7aA1 VAL 345 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1a7aA1 VAL 345 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1a7aA1 ASN 346 H 0.02 0.05 -0.13 -0.55 8.53 7.93 1a7aA1 ASN 346 HA 0.03 0.17 0.28 -0.75 4.76 4.48 1a7aA1 ASN 346 HB2 0.03 0.11 -0.16 -0.04 2.88 2.82 1a7aA1 ASN 346 HB3 0.05 -0.04 -0.20 -0.04 2.79 2.56 1a7aA1 ASN 346 HD21 -0.19 -0.03 -0.06 -0.04 7.03 6.71 1a7aA1 ASN 346 HD22 -0.09 0.03 -0.14 -0.04 7.74 7.50 1a7aA1 LEU 347 H -0.05 0.02 -0.29 -0.55 8.37 7.51 1a7aA1 LEU 347 HA -0.04 0.32 0.39 -0.75 4.35 4.26 1a7aA1 LEU 347 HB2 -0.13 -0.02 0.03 -0.04 1.64 1.48 1a7aA1 LEU 347 HB3 -0.12 -0.02 0.00 -0.04 1.64 1.46 1a7aA1 LEU 347 HG -0.23 -0.08 -0.07 -0.04 1.64 1.21 1a7aA1 LEU 347 HD13 -0.98 -0.04 -0.01 -0.04 0.93 -0.13 1a7aA1 LEU 347 HD23 -0.16 0.06 0.04 -0.04 0.89 0.79 1a7aA1 GLY 348 H 0.02 0.44 -0.08 -0.55 8.43 8.26 1a7aA1 GLY 348 HA2 0.09 -0.01 0.19 -0.51 4.01 3.77 1a7aA1 GLY 348 HA3 0.03 -0.02 0.18 -0.51 4.01 3.69 1a7aA1 CYS 349 H 0.01 0.70 -0.12 -0.55 8.50 8.54 1a7aA1 CYS 349 HA -0.01 0.21 0.94 -0.75 4.58 4.96 1a7aA1 CYS 349 HB2 0.01 -0.02 0.02 -0.04 2.97 2.93 1a7aA1 CYS 349 HB3 0.00 0.09 0.16 -0.04 2.97 3.18 1a7aA1 ALA 350 H 0.02 0.15 -0.56 -0.55 8.40 7.46 1a7aA1 ALA 350 HA 0.04 0.13 0.59 -0.75 4.34 4.34 1a7aA1 ALA 350 HB3 0.04 0.07 -0.05 -0.04 1.41 1.44 1a7aA1 GLY 352 HA2 -0.06 -0.20 -0.16 -0.51 4.01 3.09 1a7aA1 GLY 352 HA3 -0.06 -0.11 0.17 -0.51 4.01 3.50 1a7aA1 HIS 353 H -0.09 -0.03 0.02 -0.55 8.41 7.77 1a7aA1 HIS 353 HA 0.03 0.14 0.48 -0.75 4.63 4.52 1a7aA1 HIS 353 HB2 -0.02 -0.05 0.03 -0.04 3.26 3.18 1a7aA1 HIS 353 HB3 0.01 0.10 0.05 -0.04 3.20 3.32 1a7aA1 HIS 353 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 1a7aA1 HIS 353 HE1 0.01 -0.03 -0.17 -0.04 7.75 7.51 1a7aA1 PRO 354 HA 0.09 0.08 0.45 -0.51 4.44 4.56 1a7aA1 PRO 354 HB2 0.11 -0.10 0.02 -0.04 2.28 2.27 1a7aA1 PRO 354 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 1a7aA1 PRO 354 HG2 0.06 0.07 0.07 -0.04 2.03 2.19 1a7aA1 PRO 354 HG3 0.08 0.13 0.05 -0.04 2.03 2.26 1a7aA1 PRO 354 HD2 0.05 0.01 0.19 -0.04 3.68 3.89 1a7aA1 PRO 354 HD3 0.10 0.15 0.27 -0.04 3.65 4.14 1a7aA1 SER 355 H 0.09 0.13 0.15 -0.55 8.46 8.28 1a7aA1 SER 355 HA 0.07 0.01 0.34 -0.75 4.49 4.17 1a7aA1 SER 355 HB2 0.12 -0.01 0.16 -0.04 3.95 4.18 1a7aA1 SER 355 HB3 0.08 0.14 0.12 -0.04 3.93 4.23 1a7aA1 PHE 356 H 0.23 -0.02 -0.10 -0.55 8.34 7.90 1a7aA1 PHE 356 HA 0.06 0.44 0.41 -0.75 4.62 4.78 1a7aA1 PHE 356 HB2 0.04 -0.01 0.12 -0.04 3.15 3.26 1a7aA1 PHE 356 HB3 0.02 -0.17 0.07 -0.04 3.06 2.94 1a7aA1 PHE 356 HD2 0.04 0.07 -0.05 -0.04 7.28 7.30 1a7aA1 PHE 356 HE2 0.06 -0.03 -0.05 -0.04 7.38 7.33 1a7aA1 PHE 356 HZ 0.11 0.13 0.02 -0.04 7.32 7.55 1a7aA1 VAL 357 H 0.18 0.06 -0.18 -0.55 8.24 7.74 1a7aA1 VAL 357 HA -0.14 0.07 0.21 -0.75 4.13 3.52 1a7aA1 VAL 357 HB 0.12 0.03 0.00 -0.04 2.12 2.23 1a7aA1 VAL 357 HG13 -0.02 0.03 0.02 -0.04 0.97 0.96 1a7aA1 VAL 357 HG23 0.05 -0.03 -0.07 -0.04 0.95 0.86 1a7aA1 SER 359 HA 0.07 -0.12 0.26 -0.75 4.49 3.94 1a7aA1 SER 359 HB2 0.01 0.10 -0.02 -0.04 3.95 4.00 1a7aA1 SER 359 HB3 -0.12 0.21 0.05 -0.04 3.93 4.03 1a7aA1 ASN 360 H -0.35 0.42 -0.87 -0.55 8.53 7.19 1a7aA1 ASN 360 HA -0.28 0.05 0.48 -0.75 4.76 4.25 1a7aA1 ASN 360 HB2 -0.31 0.21 0.35 -0.04 2.88 3.09 1a7aA1 ASN 360 HB3 -0.29 0.21 0.17 -0.04 2.79 2.84 1a7aA1 ASN 360 HD21 -1.25 -0.01 -0.04 -0.04 7.03 5.69 1a7aA1 ASN 360 HD22 -1.23 0.09 -0.06 -0.04 7.74 6.51 1a7aA1 SER 361 H -0.18 0.35 0.21 -0.55 8.46 8.29 1a7aA1 SER 361 HA -0.06 0.02 0.36 -0.75 4.49 4.05 1a7aA1 SER 361 HB2 -0.42 0.03 0.03 -0.04 3.95 3.55 1a7aA1 SER 361 HB3 -0.18 -0.04 -0.04 -0.04 3.93 3.63 1a7aA1 PHE 362 H -0.22 0.16 -0.31 -0.55 8.34 7.42 1a7aA1 PHE 362 HA 0.02 -0.03 0.29 -0.75 4.62 4.15 1a7aA1 PHE 362 HB2 -0.00 0.12 -0.03 -0.04 3.15 3.19 1a7aA1 PHE 362 HB3 -0.00 0.04 -0.05 -0.04 3.06 3.01 1a7aA1 PHE 362 HD2 0.02 0.06 -0.16 -0.04 7.28 7.16 1a7aA1 PHE 362 HE2 0.06 -0.10 -0.27 -0.04 7.38 7.02 1a7aA1 PHE 362 HZ 0.10 -0.02 -0.11 -0.04 7.32 7.24 1a7aA1 THR 363 H 0.09 0.60 -0.28 -0.55 8.28 8.14 1a7aA1 THR 363 HA 0.07 0.03 0.35 -0.75 4.39 4.09 1a7aA1 THR 363 HB 0.06 0.05 0.16 -0.04 4.32 4.56 1a7aA1 THR 363 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.08 1a7aA1 ASN 364 H 0.04 0.51 -0.12 -0.55 8.53 8.41 1a7aA1 ASN 364 HA 0.03 0.00 0.37 -0.75 4.76 4.41 1a7aA1 ASN 364 HB2 0.03 0.25 0.17 -0.04 2.88 3.29 1a7aA1 ASN 364 HB3 0.04 -0.11 -0.01 -0.04 2.79 2.68 1a7aA1 ASN 364 HD21 -0.08 -0.15 -0.20 -0.04 7.03 6.57 1a7aA1 ASN 364 HD22 -0.04 0.24 -0.20 -0.04 7.74 7.70 1a7aA1 GLN 365 H 0.11 0.28 -0.27 -0.55 8.47 8.04 1a7aA1 GLN 365 HA 0.06 -0.06 0.30 -0.75 4.36 3.91 1a7aA1 GLN 365 HB2 0.24 -0.06 -0.02 -0.04 2.15 2.26 1a7aA1 GLN 365 HB3 0.17 0.18 0.09 -0.04 2.02 2.42 1a7aA1 GLN 365 HG2 0.19 -0.10 -0.12 -0.04 2.40 2.33 1a7aA1 GLN 365 HG3 0.08 0.06 -0.17 -0.04 2.39 2.32 1a7aA1 GLN 365 HE21 0.07 -0.09 -0.36 -0.04 6.97 6.55 1a7aA1 GLN 365 HE22 0.17 -0.03 -0.16 -0.04 7.69 7.62 1a7aA1 VAL 366 H 0.05 0.61 -0.18 -0.55 8.24 8.17 1a7aA1 VAL 366 HA -0.02 -0.02 0.22 -0.75 4.13 3.55 1a7aA1 VAL 366 HB -0.01 0.16 0.09 -0.04 2.12 2.33 1a7aA1 VAL 366 HG13 -0.08 -0.01 -0.01 -0.04 0.97 0.82 1a7aA1 VAL 366 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.93 1a7aA1 ALA 368 HA -0.04 -0.14 0.27 -0.75 4.34 3.68 1a7aA1 ALA 368 HB3 -0.01 0.01 0.03 -0.04 1.41 1.39 1a7aA1 GLN 369 H -0.02 0.62 -0.61 -0.55 8.47 7.92 1a7aA1 GLN 369 HA -0.02 -0.01 0.30 -0.75 4.36 3.87 1a7aA1 GLN 369 HB2 -0.04 0.15 0.10 -0.04 2.15 2.32 1a7aA1 GLN 369 HB3 -0.05 -0.03 -0.07 -0.04 2.02 1.82 1a7aA1 GLN 369 HG2 -0.01 0.17 -0.02 -0.04 2.40 2.50 1a7aA1 GLN 369 HG3 -0.02 -0.08 -0.10 -0.04 2.39 2.15 1a7aA1 GLN 369 HE21 -0.07 0.06 -0.21 -0.04 6.97 6.70 1a7aA1 GLN 369 HE22 -0.08 0.02 -0.13 -0.04 7.69 7.45 1a7aA1 ILE 370 H -0.04 0.68 0.15 -0.55 8.25 8.49 1a7aA1 ILE 370 HA 0.07 0.07 0.25 -0.75 4.18 3.81 1a7aA1 ILE 370 HB -0.07 -0.03 -0.08 -0.04 1.89 1.66 1a7aA1 ILE 370 HG12 -0.15 -0.02 -0.07 -0.04 1.49 1.20 1a7aA1 ILE 370 HG13 -0.15 0.28 0.05 -0.04 1.21 1.35 1a7aA1 ILE 370 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1a7aA1 ILE 370 HD13 -0.63 -0.02 -0.08 -0.04 0.88 0.11 1a7aA1 GLU 371 H -0.02 0.14 -0.38 -0.55 8.60 7.80 1a7aA1 GLU 371 HA 0.11 -0.02 0.29 -0.75 4.29 3.91 1a7aA1 GLU 371 HB2 -0.16 0.16 0.11 -0.04 2.09 2.17 1a7aA1 GLU 371 HB3 -0.28 0.01 -0.11 -0.04 1.99 1.57 1a7aA1 GLU 371 HG2 0.00 0.01 -0.04 -0.04 2.34 2.26 1a7aA1 GLU 371 HG3 0.07 -0.06 -0.01 -0.04 2.34 2.30 1a7aA1 LEU 372 H -0.18 0.53 -0.07 -0.55 8.37 8.10 1a7aA1 LEU 372 HA -0.29 0.03 0.23 -0.75 4.35 3.57 1a7aA1 LEU 372 HB2 -0.05 0.05 -0.04 -0.04 1.64 1.57 1a7aA1 LEU 372 HB3 -0.05 0.06 -0.19 -0.04 1.64 1.42 1a7aA1 LEU 372 HG -0.11 -0.05 -0.17 -0.04 1.64 1.27 1a7aA1 LEU 372 HD13 -0.37 0.00 -0.13 -0.04 0.93 0.39 1a7aA1 LEU 372 HD23 -0.25 -0.06 -0.14 -0.04 0.89 0.41 1a7aA1 TRP 373 H 0.18 0.57 -0.27 -0.55 7.97 7.90 1a7aA1 TRP 373 HA -0.06 0.07 0.48 -0.75 4.62 4.35 1a7aA1 TRP 373 HB2 -0.07 -0.09 -0.00 -0.04 3.23 3.02 1a7aA1 TRP 373 HB3 -0.06 0.07 0.02 -0.04 3.23 3.22 1a7aA1 TRP 373 HD1 -0.05 0.16 -0.07 -0.04 7.22 7.22 1a7aA1 TRP 373 HE1 -0.04 0.21 -0.05 -0.04 10.20 10.28 1a7aA1 TRP 373 HE3 -0.07 -0.01 -0.00 -0.04 7.59 7.47 1a7aA1 TRP 373 HZ2 -0.05 0.05 -0.04 -0.04 7.44 7.35 1a7aA1 TRP 373 HZ3 -0.08 -0.01 0.06 -0.04 7.13 7.06 1a7aA1 TRP 373 HH2 -0.07 0.03 -0.07 -0.04 7.19 7.04 1a7aA1 THR 374 H 0.12 0.63 -0.04 -0.55 8.28 8.43 1a7aA1 THR 374 HA -0.32 0.14 0.80 -0.75 4.39 4.25 1a7aA1 THR 374 HB 0.14 0.05 0.06 -0.04 4.32 4.53 1a7aA1 THR 374 HG23 -0.36 -0.05 0.02 -0.04 1.22 0.79 1a7aA1 HIS 375 H 0.09 0.61 -0.17 -0.55 8.41 8.40 1a7aA1 HIS 375 HA -0.03 0.10 0.82 -0.75 4.63 4.76 1a7aA1 HIS 375 HB2 0.14 0.08 0.13 -0.04 3.26 3.59 1a7aA1 HIS 375 HB3 0.06 -0.13 0.08 -0.04 3.20 3.16 1a7aA1 HIS 375 HD2 0.01 -0.07 -0.04 -0.04 6.97 6.83 1a7aA1 HIS 375 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.62 1a7aA1 PRO 376 HA 0.02 0.20 0.49 -0.51 4.44 4.65 1a7aA1 PRO 376 HB2 -0.08 -0.15 0.10 -0.04 2.28 2.11 1a7aA1 PRO 376 HB3 -0.07 0.10 0.12 -0.04 2.02 2.13 1a7aA1 PRO 376 HG2 -0.29 -0.00 0.04 -0.04 2.03 1.74 1a7aA1 PRO 376 HG3 -0.20 0.40 0.08 -0.04 2.03 2.27 1a7aA1 PRO 376 HD2 -0.15 -0.06 0.00 -0.04 3.68 3.44 1a7aA1 PRO 376 HD3 -0.22 0.15 -0.74 -0.04 3.65 2.80 1a7aA1 ASP 377 H -0.02 0.16 -0.11 -0.55 8.40 7.88 1a7aA1 ASP 377 HA 0.00 0.06 0.27 -0.75 4.63 4.21 1a7aA1 ASP 377 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.65 1a7aA1 ASP 377 HB3 -0.01 -0.04 0.09 -0.04 2.70 2.70 1a7aA1 LYS 378 H 0.12 0.46 -1.09 -0.55 8.42 7.36 1a7aA1 LYS 378 HA -0.09 0.08 0.82 -0.75 4.32 4.37 1a7aA1 LYS 378 HB2 0.05 -0.11 -0.06 -0.04 1.87 1.71 1a7aA1 LYS 378 HB3 0.13 0.26 0.02 -0.04 1.79 2.16 1a7aA1 LYS 378 HG2 -0.55 -0.01 0.07 -0.04 1.46 0.93 1a7aA1 LYS 378 HG3 -0.18 -0.06 0.10 -0.04 1.46 1.29 1a7aA1 LYS 378 HD2 -0.14 -0.10 0.01 -0.04 1.69 1.43 1a7aA1 LYS 378 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 1a7aA1 LYS 378 HE2 0.09 0.14 -0.01 -0.04 2.99 3.16 1a7aA1 LYS 378 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1a7aA1 TYR 379 H 0.13 0.79 0.02 -0.55 8.29 8.68 1a7aA1 TYR 379 HA -0.34 0.12 0.95 -0.75 4.56 4.53 1a7aA1 TYR 379 HB2 -0.11 0.10 0.17 -0.04 3.06 3.17 1a7aA1 TYR 379 HB3 -0.31 -0.02 -0.01 -0.04 2.98 2.61 1a7aA1 TYR 379 HD2 -0.37 0.09 -0.16 -0.04 7.15 6.67 1a7aA1 TYR 379 HE2 -0.08 -0.04 -0.15 -0.04 6.85 6.54 1a7aA1 PRO 380 HA 0.07 0.04 0.35 -0.51 4.44 4.39 1a7aA1 PRO 380 HB2 0.12 0.06 -0.11 -0.04 2.28 2.32 1a7aA1 PRO 380 HB3 0.06 -0.04 0.07 -0.04 2.02 2.07 1a7aA1 PRO 380 HG2 0.06 -0.03 -0.02 -0.04 2.03 2.00 1a7aA1 PRO 380 HG3 0.03 0.05 -0.06 -0.04 2.03 2.00 1a7aA1 PRO 380 HD2 0.35 0.05 0.03 -0.04 3.68 4.07 1a7aA1 PRO 380 HD3 -0.08 0.26 -0.13 -0.04 3.65 3.65 1a7aA1 VAL 381 H 0.06 0.05 0.09 -0.55 8.24 7.89 1a7aA1 VAL 381 HA 0.08 0.06 0.23 -0.75 4.13 3.74 1a7aA1 VAL 381 HB 0.03 -0.07 0.04 -0.04 2.12 2.08 1a7aA1 VAL 381 HG13 0.03 -0.01 -0.38 -0.04 0.97 0.58 1a7aA1 VAL 381 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1a7aA1 GLY 382 H 0.05 0.21 0.15 -0.55 8.43 8.29 1a7aA1 GLY 382 HA2 -0.08 -0.01 0.26 -0.51 4.01 3.66 1a7aA1 GLY 382 HA3 -0.14 0.14 0.59 -0.51 4.01 4.09 1a7aA1 VAL 383 H -0.27 0.16 0.15 -0.55 8.24 7.73 1a7aA1 VAL 383 HA -0.15 0.51 1.11 -0.75 4.13 4.85 1a7aA1 VAL 383 HB -0.38 -0.03 -0.09 -0.04 2.12 1.59 1a7aA1 VAL 383 HG13 -0.46 -0.01 0.07 -0.04 0.97 0.53 1a7aA1 VAL 383 HG23 -0.54 -0.04 -0.21 -0.04 0.95 0.12 1a7aA1 HIS 384 H 0.07 0.55 0.44 -0.55 8.41 8.94 1a7aA1 HIS 384 HA -0.24 0.18 1.00 -0.75 4.63 4.81 1a7aA1 HIS 384 HB2 0.20 0.02 -0.03 -0.04 3.26 3.40 1a7aA1 HIS 384 HB3 0.03 -0.03 0.14 -0.04 3.20 3.30 1a7aA1 HIS 384 HD2 -0.05 -0.06 -0.04 -0.04 6.97 6.78 1a7aA1 HIS 384 HE1 0.08 0.47 -0.24 -0.04 7.75 8.02 1a7aA1 PHE 385 H 0.19 0.22 0.20 -0.55 8.34 8.39 1a7aA1 PHE 385 HA 0.11 0.12 0.87 -0.75 4.62 4.96 1a7aA1 PHE 385 HB2 0.09 0.02 0.05 -0.04 3.15 3.27 1a7aA1 PHE 385 HB3 0.08 0.01 0.09 -0.04 3.06 3.20 1a7aA1 PHE 385 HD2 0.09 0.03 -0.01 -0.04 7.28 7.35 1a7aA1 PHE 385 HE2 0.10 -0.05 -0.01 -0.04 7.38 7.38 1a7aA1 PHE 385 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.31 1a7aA1 LEU 386 H 0.22 0.07 0.08 -0.55 8.37 8.20 1a7aA1 LEU 386 HA 0.16 0.16 0.44 -0.75 4.35 4.36 1a7aA1 LEU 386 HB2 0.11 -0.10 0.10 -0.04 1.64 1.71 1a7aA1 LEU 386 HB3 0.08 0.01 -0.03 -0.04 1.64 1.66 1a7aA1 LEU 386 HG 0.06 0.03 0.05 -0.04 1.64 1.74 1a7aA1 LEU 386 HD13 0.08 0.02 -0.05 -0.04 0.93 0.94 1a7aA1 LEU 386 HD23 0.05 0.05 0.02 -0.04 0.89 0.97 1a7aA1 PRO 387 HA 0.07 0.12 0.54 -0.51 4.44 4.66 1a7aA1 PRO 387 HB2 0.03 -0.19 0.09 -0.04 2.28 2.17 1a7aA1 PRO 387 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 1a7aA1 PRO 387 HG2 0.03 0.10 0.09 -0.04 2.03 2.20 1a7aA1 PRO 387 HG3 0.04 0.16 0.09 -0.04 2.03 2.28 1a7aA1 PRO 387 HD2 0.06 0.02 0.21 -0.04 3.68 3.92 1a7aA1 PRO 387 HD3 0.10 0.21 0.25 -0.04 3.65 4.17 1a7aA1 LYS 388 H 0.04 0.22 0.21 -0.55 8.42 8.34 1a7aA1 LYS 388 HA 0.05 0.06 0.37 -0.75 4.32 4.05 1a7aA1 LYS 388 HB2 0.05 0.09 0.17 -0.04 1.87 2.14 1a7aA1 LYS 388 HB3 0.02 0.01 0.16 -0.04 1.79 1.94 1a7aA1 LYS 388 HG2 0.06 -0.04 -0.15 -0.04 1.46 1.29 1a7aA1 LYS 388 HG3 0.12 -0.04 0.08 -0.04 1.46 1.58 1a7aA1 LYS 388 HD2 0.03 0.10 0.05 -0.04 1.69 1.84 1a7aA1 LYS 388 HD3 0.14 -0.11 0.01 -0.04 1.68 1.68 1a7aA1 LYS 388 HE2 0.07 -0.06 -0.03 -0.04 2.99 2.92 1a7aA1 LYS 388 HE3 0.07 0.20 -0.29 -0.04 2.99 2.93 1a7aA1 LYS 389 H 0.01 0.11 -0.22 -0.55 8.42 7.76 1a7aA1 LYS 389 HA -0.01 0.10 0.37 -0.75 4.32 4.02 1a7aA1 LYS 389 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 1a7aA1 LYS 389 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1a7aA1 LYS 389 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.30 1a7aA1 LYS 389 HG3 -0.04 0.05 0.03 -0.04 1.46 1.46 1a7aA1 LYS 389 HD2 -0.08 -0.05 0.04 -0.04 1.69 1.56 1a7aA1 LYS 389 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1a7aA1 LYS 389 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.83 1a7aA1 LYS 389 HE3 -0.08 0.19 -0.22 -0.04 2.99 2.84 1a7aA1 LEU 390 H 0.03 0.22 -0.28 -0.55 8.37 7.78 1a7aA1 LEU 390 HA 0.03 0.12 0.48 -0.75 4.35 4.23 1a7aA1 LEU 390 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 1a7aA1 LEU 390 HB3 0.04 0.05 -0.02 -0.04 1.64 1.67 1a7aA1 LEU 390 HG 0.02 -0.10 0.03 -0.04 1.64 1.55 1a7aA1 LEU 390 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1a7aA1 LEU 390 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 1a7aA1 ASP 391 H 0.03 0.42 -0.19 -0.55 8.40 8.11 1a7aA1 ASP 391 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1a7aA1 ASP 391 HB2 0.03 0.10 0.02 -0.04 2.71 2.82 1a7aA1 ASP 391 HB3 0.02 0.12 0.14 -0.04 2.70 2.94 1a7aA1 GLU 392 H 0.04 0.62 -0.11 -0.55 8.60 8.61 1a7aA1 GLU 392 HA 0.06 -0.03 0.34 -0.75 4.29 3.89 1a7aA1 GLU 392 HB2 0.09 0.16 0.04 -0.04 2.09 2.33 1a7aA1 GLU 392 HB3 0.19 -0.01 0.02 -0.04 1.99 2.15 1a7aA1 GLU 392 HG2 0.16 -0.10 0.03 -0.04 2.34 2.38 1a7aA1 GLU 392 HG3 0.07 0.34 0.06 -0.04 2.34 2.77 1a7aA1 ALA 393 H 0.04 0.35 -0.42 -0.55 8.40 7.83 1a7aA1 ALA 393 HA 0.05 -0.01 0.37 -0.75 4.34 3.99 1a7aA1 ALA 393 HB3 0.04 0.09 0.11 -0.04 1.41 1.61 1a7aA1 VAL 394 H 0.02 0.52 -0.15 -0.55 8.24 8.08 1a7aA1 VAL 394 HA 0.06 0.05 0.30 -0.75 4.13 3.79 1a7aA1 VAL 394 HB -0.06 0.09 0.15 -0.04 2.12 2.26 1a7aA1 VAL 394 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 1a7aA1 VAL 394 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1a7aA1 ALA 395 H -0.05 0.33 -0.21 -0.55 8.40 7.93 1a7aA1 ALA 395 HA -0.12 0.00 0.38 -0.75 4.34 3.84 1a7aA1 ALA 395 HB3 -0.08 0.00 0.07 -0.04 1.41 1.36 1a7aA1 GLU 396 H 0.05 0.65 -0.04 -0.55 8.60 8.71 1a7aA1 GLU 396 HA 0.06 -0.06 0.37 -0.75 4.29 3.90 1a7aA1 GLU 396 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 1a7aA1 GLU 396 HB3 0.05 0.13 0.14 -0.04 1.99 2.27 1a7aA1 GLU 396 HG2 0.04 0.00 -0.11 -0.04 2.34 2.23 1a7aA1 GLU 396 HG3 0.05 -0.08 0.08 -0.04 2.34 2.34 1a7aA1 ALA 397 H 0.05 0.67 -0.25 -0.55 8.40 8.33 1a7aA1 ALA 397 HA -0.03 -0.03 0.35 -0.75 4.34 3.87 1a7aA1 ALA 397 HB3 -0.08 0.07 0.06 -0.04 1.41 1.42 1a7aA1 HIS 398 H 0.17 0.54 -0.44 -0.55 8.41 8.14 1a7aA1 HIS 398 HA 0.06 0.17 0.94 -0.75 4.63 5.06 1a7aA1 HIS 398 HB2 -0.02 0.06 0.04 -0.04 3.26 3.30 1a7aA1 HIS 398 HB3 0.10 -0.06 0.13 -0.04 3.20 3.33 1a7aA1 HIS 398 HD2 -0.72 0.09 0.08 -0.04 6.97 6.38 1a7aA1 HIS 398 HE1 -0.12 -0.00 -0.10 -0.04 7.75 7.49 1a7aA1 LEU 399 H 0.09 0.60 -0.07 -0.55 8.37 8.43 1a7aA1 LEU 399 HA 0.11 0.05 0.54 -0.75 4.35 4.30 1a7aA1 LEU 399 HB2 0.06 0.27 0.25 -0.04 1.64 2.18 1a7aA1 LEU 399 HB3 0.05 0.06 0.02 -0.04 1.64 1.73 1a7aA1 LEU 399 HG 0.06 -0.08 -0.02 -0.04 1.64 1.56 1a7aA1 LEU 399 HD13 0.09 0.06 -0.12 -0.04 0.93 0.92 1a7aA1 LEU 399 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.86 1a7aA1 GLY 400 H 0.04 0.26 -0.07 -0.55 8.43 8.11 1a7aA1 GLY 400 HA2 0.03 0.06 0.36 -0.51 4.01 3.94 1a7aA1 GLY 400 HA3 0.02 0.09 0.28 -0.51 4.01 3.90 1a7aA1 LYS 401 H 0.08 0.17 -0.30 -0.55 8.42 7.82 1a7aA1 LYS 401 HA 0.05 0.05 0.36 -0.75 4.32 4.02 1a7aA1 LYS 401 HB2 0.13 0.02 0.05 -0.04 1.87 2.03 1a7aA1 LYS 401 HB3 0.28 0.10 0.01 -0.04 1.79 2.14 1a7aA1 LYS 401 HG2 0.34 0.04 -0.07 -0.04 1.46 1.72 1a7aA1 LYS 401 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.20 1a7aA1 LYS 401 HD2 0.04 -0.06 0.11 -0.04 1.69 1.74 1a7aA1 LYS 401 HD3 0.08 0.04 0.03 -0.04 1.68 1.80 1a7aA1 LYS 401 HE2 0.12 0.03 0.09 -0.04 2.99 3.19 1a7aA1 LYS 401 HE3 0.00 -0.10 0.03 -0.04 2.99 2.88 1a7aA1 LEU 402 H 0.08 0.29 -0.45 -0.55 8.37 7.73 1a7aA1 LEU 402 HA -0.06 0.12 0.73 -0.75 4.35 4.38 1a7aA1 LEU 402 HB2 0.04 0.02 0.06 -0.04 1.64 1.72 1a7aA1 LEU 402 HB3 -0.05 -0.07 0.12 -0.04 1.64 1.61 1a7aA1 LEU 402 HG 0.10 0.18 -0.01 -0.04 1.64 1.87 1a7aA1 LEU 402 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1a7aA1 LEU 402 HD23 -0.51 0.01 -0.14 -0.04 0.89 0.21 1a7aA1 ASN 403 H 0.02 0.42 -0.46 -0.55 8.53 7.96 1a7aA1 ASN 403 HA 0.01 0.05 0.31 -0.75 4.76 4.38 1a7aA1 ASN 403 HB2 -0.00 0.01 -0.30 -0.04 2.88 2.55 1a7aA1 ASN 403 HB3 -0.00 0.02 0.13 -0.04 2.79 2.90 1a7aA1 ASN 403 HD21 0.00 -0.07 -0.00 -0.04 7.03 6.92 1a7aA1 ASN 403 HD22 0.00 -0.01 0.07 -0.04 7.74 7.75 1a7aA1 VAL 404 H 0.03 0.49 -0.13 -0.55 8.24 8.08 1a7aA1 VAL 404 HA 0.01 0.09 0.60 -0.75 4.13 4.08 1a7aA1 VAL 404 HB 0.04 -0.07 0.06 -0.04 2.12 2.11 1a7aA1 VAL 404 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 1a7aA1 VAL 404 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1a7aA1 LYS 405 H 0.01 0.18 0.11 -0.55 8.42 8.16 1a7aA1 LYS 405 HA 0.01 0.13 0.77 -0.75 4.32 4.48 1a7aA1 LYS 405 HB2 0.00 -0.04 0.15 -0.04 1.87 1.94 1a7aA1 LYS 405 HB3 0.00 0.01 0.00 -0.04 1.79 1.77 1a7aA1 LYS 405 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 1a7aA1 LYS 405 HG3 0.00 0.11 -0.12 -0.04 1.46 1.42 1a7aA1 LYS 405 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1a7aA1 LYS 405 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1a7aA1 LYS 405 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1a7aA1 LYS 405 HE3 0.00 0.10 0.01 -0.04 2.99 3.06 1a7aA1 LEU 406 H 0.01 0.18 0.07 -0.55 8.37 8.08 1a7aA1 LEU 406 HA -0.01 0.07 0.53 -0.75 4.35 4.18 1a7aA1 LEU 406 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1a7aA1 LEU 406 HB3 0.00 -0.00 -0.00 -0.04 1.64 1.59 1a7aA1 LEU 406 HG -0.06 0.15 -0.05 -0.04 1.64 1.63 1a7aA1 LEU 406 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.84 1a7aA1 LEU 406 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1a7aA1 THR 407 H -0.04 0.12 0.14 -0.55 8.28 7.96 1a7aA1 THR 407 HA -0.02 0.12 0.69 -0.75 4.39 4.43 1a7aA1 THR 407 HB -0.05 -0.01 0.09 -0.04 4.32 4.31 1a7aA1 THR 407 HG23 -0.02 -0.02 -0.21 -0.04 1.22 0.93 1a7aA1 LYS 408 H -0.01 0.14 0.10 -0.55 8.42 8.11 1a7aA1 LYS 408 HA 0.00 0.21 0.85 -0.75 4.32 4.63 1a7aA1 LYS 408 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1a7aA1 LYS 408 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.72 1a7aA1 LYS 408 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 1a7aA1 LYS 408 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 1a7aA1 LYS 408 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.65 1a7aA1 LYS 408 HD3 0.07 0.07 0.11 -0.04 1.68 1.89 1a7aA1 LYS 408 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 1a7aA1 LYS 408 HE3 0.05 -0.08 -0.02 -0.04 2.99 2.89 1a7aA1 LEU 409 H 0.02 0.28 0.13 -0.55 8.37 8.25 1a7aA1 LEU 409 HA 0.01 -0.05 0.35 -0.75 4.35 3.90 1a7aA1 LEU 409 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 1a7aA1 LEU 409 HB3 0.10 -0.03 0.11 -0.04 1.64 1.78 1a7aA1 LEU 409 HG 0.07 -0.10 -0.17 -0.04 1.64 1.39 1a7aA1 LEU 409 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 1a7aA1 LEU 409 HD23 0.15 0.03 -0.12 -0.04 0.89 0.91 1a7aA1 THR 410 H 0.01 0.05 0.21 -0.55 8.28 8.00 1a7aA1 THR 410 HA 0.02 0.21 0.49 -0.75 4.39 4.35 1a7aA1 THR 410 HB 0.01 -0.03 0.17 -0.04 4.32 4.43 1a7aA1 THR 410 HG23 -0.00 0.05 0.11 -0.04 1.22 1.34 1a7aA1 GLU 411 H 0.02 0.19 0.18 -0.55 8.60 8.45 1a7aA1 GLU 411 HA 0.03 0.12 0.36 -0.75 4.29 4.05 1a7aA1 GLU 411 HB2 0.02 0.03 0.20 -0.04 2.09 2.29 1a7aA1 GLU 411 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1a7aA1 GLU 411 HG2 0.02 0.04 0.06 -0.04 2.34 2.41 1a7aA1 GLU 411 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1a7aA1 LYS 412 H 0.02 0.08 -0.09 -0.55 8.42 7.87 1a7aA1 LYS 412 HA 0.03 0.10 0.36 -0.75 4.32 4.05 1a7aA1 LYS 412 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 1a7aA1 LYS 412 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 1a7aA1 LYS 412 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1a7aA1 LYS 412 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1a7aA1 LYS 412 HD2 -0.04 0.00 -0.17 -0.04 1.69 1.44 1a7aA1 LYS 412 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1a7aA1 LYS 412 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1a7aA1 LYS 412 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1a7aA1 GLN 413 H 0.02 0.01 -0.38 -0.55 8.47 7.57 1a7aA1 GLN 413 HA 0.04 0.07 0.47 -0.75 4.36 4.19 1a7aA1 GLN 413 HB2 0.02 -0.02 0.13 -0.04 2.15 2.24 1a7aA1 GLN 413 HB3 0.04 0.08 -0.06 -0.04 2.02 2.03 1a7aA1 GLN 413 HG2 -0.04 0.06 0.02 -0.04 2.40 2.40 1a7aA1 GLN 413 HG3 -0.03 -0.07 0.00 -0.04 2.39 2.25 1a7aA1 GLN 413 HE21 -0.02 0.04 0.00 -0.04 6.97 6.95 1a7aA1 GLN 413 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.63 1a7aA1 ALA 414 H 0.05 0.81 -0.06 -0.55 8.40 8.65 1a7aA1 ALA 414 HA 0.08 0.07 0.26 -0.75 4.34 3.99 1a7aA1 ALA 414 HB3 0.06 0.02 -0.02 -0.04 1.41 1.42 1a7aA1 GLN 415 H 0.06 0.37 -0.43 -0.55 8.47 7.92 1a7aA1 GLN 415 HA 0.04 0.07 0.51 -0.75 4.36 4.22 1a7aA1 GLN 415 HB2 0.06 0.09 0.11 -0.04 2.15 2.37 1a7aA1 GLN 415 HB3 0.04 -0.03 0.00 -0.04 2.02 1.99 1a7aA1 GLN 415 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.31 1a7aA1 GLN 415 HG3 0.04 0.22 0.02 -0.04 2.39 2.63 1a7aA1 GLN 415 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1a7aA1 GLN 415 HE22 0.02 -0.04 -0.09 -0.04 7.69 7.54 1a7aA1 TYR 416 H 0.18 0.34 -0.01 -0.55 8.29 8.25 1a7aA1 TYR 416 HA 0.00 -0.02 0.38 -0.75 4.56 4.18 1a7aA1 TYR 416 HB2 0.01 -0.00 0.18 -0.04 3.06 3.20 1a7aA1 TYR 416 HB3 0.01 0.10 0.20 -0.04 2.98 3.24 1a7aA1 TYR 416 HD2 0.00 0.01 -0.06 -0.04 7.15 7.06 1a7aA1 TYR 416 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.76 1a7aA1 LEU 417 H 0.16 0.56 -0.22 -0.55 8.37 8.32 1a7aA1 LEU 417 HA -0.02 0.02 0.43 -0.75 4.35 4.03 1a7aA1 LEU 417 HB2 0.08 0.05 -0.03 -0.04 1.64 1.71 1a7aA1 LEU 417 HB3 0.05 0.01 0.02 -0.04 1.64 1.68 1a7aA1 LEU 417 HG 0.23 -0.03 -0.02 -0.04 1.64 1.78 1a7aA1 LEU 417 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1a7aA1 LEU 417 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.92 1a7aA1 GLY 418 H 0.02 0.18 -0.72 -0.55 8.43 7.36 1a7aA1 GLY 418 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 1a7aA1 GLY 418 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.71 1a7aA1 SER 420 HA -0.00 -0.08 0.24 -0.75 4.49 3.89 1a7aA1 SER 420 HB2 -0.05 0.09 0.08 -0.04 3.95 4.03 1a7aA1 SER 420 HB3 -0.12 0.09 0.11 -0.04 3.93 3.98 1a7aA1 CYS 421 H 0.04 0.09 0.06 -0.55 8.50 8.14 1a7aA1 CYS 421 HA 0.20 0.08 0.34 -0.75 4.58 4.44 1a7aA1 CYS 421 HB2 0.09 0.10 0.14 -0.04 2.97 3.25 1a7aA1 CYS 421 HB3 0.07 -0.05 0.03 -0.04 2.97 2.97 1a7aA1 ASP 422 H -0.03 -0.24 -1.03 -0.55 8.40 6.56 1a7aA1 ASP 422 HA 0.09 0.19 0.86 -0.75 4.63 5.01 1a7aA1 ASP 422 HB2 -0.02 -0.13 0.02 -0.04 2.71 2.53 1a7aA1 ASP 422 HB3 -0.02 0.02 -0.11 -0.04 2.70 2.55 1a7aA1 GLY 423 H -0.13 -0.15 -0.01 -0.55 8.43 7.60 1a7aA1 GLY 423 HA2 -0.17 -0.03 0.31 -0.51 4.01 3.62 1a7aA1 GLY 423 HA3 -0.17 0.02 0.34 -0.51 4.01 3.69 1a7aA1 PRO 424 HA -0.21 -0.08 0.35 -0.51 4.44 3.99 1a7aA1 PRO 424 HB2 -0.09 0.08 0.07 -0.04 2.28 2.30 1a7aA1 PRO 424 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 1a7aA1 PRO 424 HG2 -0.06 0.03 0.11 -0.04 2.03 2.07 1a7aA1 PRO 424 HG3 -0.07 -0.10 0.09 -0.04 2.03 1.91 1a7aA1 PRO 424 HD2 -0.12 0.15 0.18 -0.04 3.68 3.86 1a7aA1 PRO 424 HD3 -0.12 0.07 0.23 -0.04 3.65 3.79 1a7aA1 PHE 425 H -0.02 0.02 0.15 -0.55 8.34 7.94 1a7aA1 PHE 425 HA -0.03 0.33 0.80 -0.75 4.62 4.97 1a7aA1 PHE 425 HB2 -0.01 -0.09 0.04 -0.04 3.15 3.05 1a7aA1 PHE 425 HB3 -0.05 -0.04 0.11 -0.04 3.06 3.04 1a7aA1 PHE 425 HD2 0.01 -0.08 -0.04 -0.04 7.28 7.13 1a7aA1 PHE 425 HE2 0.01 -0.08 -0.09 -0.04 7.38 7.18 1a7aA1 PHE 425 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 1a7aA1 LYS 426 H -0.00 0.07 -0.05 -0.55 8.42 7.88 1a7aA1 LYS 426 HA -0.15 0.21 0.59 -0.75 4.32 4.21 1a7aA1 LYS 426 HB2 -0.19 -0.08 -0.08 -0.04 1.87 1.48 1a7aA1 LYS 426 HB3 -0.47 0.00 0.06 -0.04 1.79 1.34 1a7aA1 LYS 426 HG2 -0.49 0.09 0.13 -0.04 1.46 1.16 1a7aA1 LYS 426 HG3 -0.20 0.00 -0.67 -0.04 1.46 0.56 1a7aA1 LYS 426 HD2 -0.80 -0.06 -0.09 -0.04 1.69 0.70 1a7aA1 LYS 426 HD3 -3.00 -0.08 -0.02 -0.04 1.68 -1.46 1a7aA1 LYS 426 HE2 -0.51 -0.06 -0.02 -0.04 2.99 2.35 1a7aA1 LYS 426 HE3 -0.60 0.03 0.00 -0.04 2.99 2.37 1a7aA1 PRO 427 HA -0.06 0.10 0.47 -0.51 4.44 4.44 1a7aA1 PRO 427 HB2 -0.88 -0.10 0.04 -0.04 2.28 1.30 1a7aA1 PRO 427 HB3 -0.07 0.05 0.12 -0.04 2.02 2.08 1a7aA1 PRO 427 HG2 -0.10 0.06 0.08 -0.04 2.03 2.02 1a7aA1 PRO 427 HG3 -0.06 0.13 0.06 -0.04 2.03 2.13 1a7aA1 PRO 427 HD2 -0.25 0.03 0.19 -0.04 3.68 3.61 1a7aA1 PRO 427 HD3 -0.19 0.24 0.24 -0.04 3.65 3.90 1a7aA1 ASP 428 H 0.02 0.16 0.21 -0.55 8.40 8.24 1a7aA1 ASP 428 HA 0.01 0.10 0.41 -0.75 4.63 4.39 1a7aA1 ASP 428 HB2 0.07 -0.03 0.11 -0.04 2.71 2.83 1a7aA1 ASP 428 HB3 0.02 0.05 0.10 -0.04 2.70 2.82 1a7aA1 HIS 429 H -0.03 -0.02 -0.33 -0.55 8.41 7.49 1a7aA1 HIS 429 HA -0.01 0.19 0.58 -0.75 4.63 4.63 1a7aA1 HIS 429 HB2 -0.01 0.01 0.09 -0.04 3.26 3.30 1a7aA1 HIS 429 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.18 1a7aA1 HIS 429 HD2 0.01 -0.06 0.02 -0.04 6.97 6.90 1a7aA1 HIS 429 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 1a7aA1 TYR 430 H -0.18 0.51 -0.38 -0.55 8.29 7.68 1a7aA1 TYR 430 HA -0.24 -0.04 0.35 -0.75 4.56 3.88 1a7aA1 TYR 430 HB2 -0.34 0.03 0.09 -0.04 3.06 2.80 1a7aA1 TYR 430 HB3 -0.42 0.03 -0.01 -0.04 2.98 2.54 1a7aA1 TYR 430 HD2 -1.22 0.03 -0.05 -0.04 7.15 5.87 1a7aA1 TYR 430 HE2 -0.29 0.02 0.00 -0.04 6.85 6.54 1a7aA1 ARG 431 H -0.74 0.08 0.17 -0.55 8.46 7.42 1a7aA1 ARG 431 HA -0.05 0.24 0.86 -0.75 4.34 4.63 1a7aA1 ARG 431 HB2 -0.23 0.00 0.07 -0.04 1.90 1.70 1a7aA1 ARG 431 HB3 -0.10 -0.04 0.17 -0.04 1.80 1.78 1a7aA1 ARG 431 HG2 -0.05 0.06 -0.07 -0.04 1.67 1.57 1a7aA1 ARG 431 HG3 -0.09 0.07 0.04 -0.04 1.67 1.65 1a7aA1 ARG 431 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.12 1a7aA1 ARG 431 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.11 1a7aA1 TYR 432 H -1.47 -0.01 -0.22 -0.55 8.29 6.05 1a7aA1 TYR 432 HA -0.03 0.05 0.13 -0.75 4.56 3.96 1a7aA1 TYR 432 HB2 -0.02 0.10 -0.18 -0.04 3.06 2.92 1a7aA1 TYR 432 HB3 0.06 0.03 0.01 -0.04 2.98 3.04 1a7aA1 TYR 432 HD2 0.14 0.04 -0.22 -0.04 7.15 7.07 1a7aA1 TYR 432 HE2 0.14 0.07 -0.08 -0.04 6.85 6.93