============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 7 0.840 82.182 42.658 -9.795 -99.200 -91.000 PHE 18 1.000 84.134 25.214 8.577 -99.200 -91.000 TYR 22 0.840 85.592 37.841 1.649 -99.200 -91.000 HIS 37 0.900 86.391 35.109 -2.949 -99.200 -91.000 TRP 46 1.040 84.749 19.596 -10.126 -99.200 -91.000 TRP6 46 1.020 85.873 21.624 -10.561 -99.200 -91.000 PHE 69 1.000 60.342 33.332 -9.890 -99.200 -91.000 TRP 78 1.040 81.491 32.091 -14.699 -99.200 -91.000 TRP6 78 1.020 83.385 30.772 -15.214 -99.200 -91.000 PHE 79 1.000 85.261 37.885 -12.347 -99.200 -91.000 PHE 85 1.000 86.010 27.319 -11.014 -99.200 -91.000 PHE 99 1.000 69.172 30.511 12.179 -99.200 -91.000 PHE 101 1.000 61.104 38.140 9.216 -99.200 -91.000 PHE 116 1.000 58.385 36.240 4.537 -99.200 -91.000 PHE 117 1.000 55.404 26.296 2.030 -99.200 -91.000 TRP 118 1.040 52.375 32.094 -3.982 -99.200 -91.000 TRP6 118 1.020 50.602 30.603 -4.480 -99.200 -91.000 HIS 126 0.900 63.208 30.398 -12.432 -99.200 -91.000 HIS 128 0.900 61.719 21.232 -8.428 -99.200 -91.000 HIS 134 0.900 68.630 25.222 -2.908 -99.200 -91.000 PHE 156 1.000 70.201 27.523 -6.938 -99.200 -91.000 TYR 167 0.840 68.405 13.383 -7.784 -99.200 -91.000 PHE 170 1.000 70.489 15.505 1.720 -99.200 -91.000 TYR 176 0.840 65.638 22.247 6.890 -99.200 -91.000 TRP 181 1.040 70.123 10.900 2.895 -99.200 -91.000 TRP6 181 1.020 71.497 10.057 1.173 -99.200 -91.000 TYR 184 0.840 64.216 2.475 2.863 -99.200 -91.000 HIS 185 0.900 72.426 6.000 3.369 -99.200 -91.000 TYR 187 0.840 67.678 12.444 -2.656 -99.200 -91.000 HIS 188 0.900 62.665 8.545 -7.478 -99.200 -91.000 TRP 195 1.040 61.279 15.524 4.823 -99.200 -91.000 TRP6 195 1.020 59.921 14.043 6.055 -99.200 -91.000 TYR 202 0.840 57.006 22.134 13.358 -99.200 -91.000 PHE 211 1.000 59.878 15.237 11.790 -99.200 -91.000 HIS 213 0.900 67.765 13.642 18.661 -99.200 -91.000 PHE 223 1.000 53.517 18.783 20.950 -99.200 -91.000 PHE 224 1.000 51.754 21.516 13.742 -99.200 -91.000 HIS 234 0.900 45.207 18.237 4.957 -99.200 -91.000 TRP 238 1.040 49.158 15.798 1.183 -99.200 -91.000 TRP6 238 1.020 47.853 17.211 -0.176 -99.200 -91.000 PHE 250 1.000 57.417 21.513 -5.730 -99.200 -91.000 HIS 256 0.900 46.159 22.458 2.224 -99.200 -91.000 TRP 258 1.040 47.574 27.976 5.991 -99.200 -91.000 TRP6 258 1.020 49.823 28.332 5.345 -99.200 -91.000 HIS 272 0.900 52.559 40.375 8.093 -99.200 -91.000 HIS 274 0.900 57.809 49.058 3.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr1A1 GLU 32 HA 0.04 -0.01 0.13 -0.75 4.29 3.70 1xr1A1 GLU 32 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 1xr1A1 GLU 32 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1xr1A1 GLU 32 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 1xr1A1 GLU 32 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1xr1A1 PRO 33 HA 0.03 0.08 0.42 -0.51 4.44 4.45 1xr1A1 PRO 33 HB2 -0.03 -0.26 0.14 -0.04 2.28 2.09 1xr1A1 PRO 33 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1xr1A1 PRO 33 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1xr1A1 PRO 33 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1xr1A1 PRO 33 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 1xr1A1 PRO 33 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 1xr1A1 LEU 34 H -0.06 -0.04 -0.15 -0.55 8.37 7.57 1xr1A1 LEU 34 HA -0.28 0.14 0.25 -0.75 4.35 3.71 1xr1A1 LEU 34 HB2 -0.81 0.37 0.44 -0.04 1.64 1.60 1xr1A1 LEU 34 HB3 -0.26 -0.15 -0.20 -0.04 1.64 0.99 1xr1A1 LEU 34 HG -0.24 -0.02 -0.29 -0.04 1.64 1.05 1xr1A1 LEU 34 HD13 -0.85 -0.01 -0.10 -0.04 0.93 -0.06 1xr1A1 LEU 34 HD23 -0.40 -0.01 -0.10 -0.04 0.89 0.34 1xr1A1 GLU 35 H -0.10 0.21 0.04 -0.55 8.60 8.20 1xr1A1 GLU 35 HA -0.03 0.16 0.43 -0.75 4.29 4.09 1xr1A1 GLU 35 HB2 -0.04 0.00 0.03 -0.04 2.09 2.04 1xr1A1 GLU 35 HB3 -0.04 0.06 0.13 -0.04 1.99 2.10 1xr1A1 GLU 35 HG2 -0.04 0.04 0.02 -0.04 2.34 2.31 1xr1A1 GLU 35 HG3 -0.06 0.03 0.03 -0.04 2.34 2.30 1xr1A1 SER 36 H -0.05 -0.20 -0.63 -0.55 8.46 7.04 1xr1A1 SER 36 HA -0.04 0.18 0.62 -0.75 4.49 4.50 1xr1A1 SER 36 HB2 -0.03 0.06 0.10 -0.04 3.95 4.03 1xr1A1 SER 36 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.81 1xr1A1 GLN 37 H -0.08 0.48 -0.21 -0.55 8.47 8.11 1xr1A1 GLN 37 HA -0.19 0.23 0.93 -0.75 4.36 4.58 1xr1A1 GLN 37 HB2 -0.22 0.04 0.09 -0.04 2.15 2.03 1xr1A1 GLN 37 HB3 -0.77 -0.03 -0.07 -0.04 2.02 1.11 1xr1A1 GLN 37 HG2 -0.15 0.04 -0.03 -0.04 2.40 2.22 1xr1A1 GLN 37 HG3 -0.08 -0.02 -0.29 -0.04 2.39 1.96 1xr1A1 GLN 37 HE21 0.06 -0.00 -0.05 -0.04 6.97 6.94 1xr1A1 GLN 37 HE22 -0.07 -0.01 -0.05 -0.04 7.69 7.52 1xr1A1 TYR 38 H -0.00 0.35 0.17 -0.55 8.29 8.26 1xr1A1 TYR 38 HA -0.00 0.23 1.17 -0.75 4.56 5.21 1xr1A1 TYR 38 HB2 -0.05 -0.06 -0.06 -0.04 3.06 2.85 1xr1A1 TYR 38 HB3 -0.00 -0.01 -0.11 -0.04 2.98 2.81 1xr1A1 TYR 38 HD2 -0.05 0.03 -0.21 -0.04 7.15 6.88 1xr1A1 TYR 38 HE2 0.18 0.03 -0.16 -0.04 6.85 6.86 1xr1A1 GLN 39 H 0.10 0.57 0.25 -0.55 8.47 8.84 1xr1A1 GLN 39 HA 0.03 0.14 0.75 -0.75 4.36 4.52 1xr1A1 GLN 39 HB2 0.02 0.01 0.01 -0.04 2.15 2.14 1xr1A1 GLN 39 HB3 0.04 -0.06 0.15 -0.04 2.02 2.11 1xr1A1 GLN 39 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.30 1xr1A1 GLN 39 HG3 0.03 0.04 -0.19 -0.04 2.39 2.22 1xr1A1 GLN 39 HE21 0.00 -0.08 0.01 -0.04 6.97 6.86 1xr1A1 GLN 39 HE22 0.02 0.22 -0.15 -0.04 7.69 7.74 1xr1A1 VAL 40 H 0.02 0.18 0.09 -0.55 8.24 7.98 1xr1A1 VAL 40 HA 0.04 -0.02 0.37 -0.75 4.13 3.76 1xr1A1 VAL 40 HB -0.05 -0.01 0.07 -0.04 2.12 2.09 1xr1A1 VAL 40 HG13 -0.12 0.04 -0.13 -0.04 0.97 0.72 1xr1A1 VAL 40 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.85 1xr1A1 GLY 41 H 0.08 0.27 0.14 -0.55 8.43 8.37 1xr1A1 GLY 41 HA2 0.05 0.12 0.88 -0.51 4.01 4.55 1xr1A1 GLY 41 HA3 0.06 0.12 0.46 -0.51 4.01 4.14 1xr1A1 PRO 42 HA 0.10 0.02 0.50 -0.51 4.44 4.55 1xr1A1 PRO 42 HB2 0.03 0.13 -0.01 -0.04 2.28 2.39 1xr1A1 PRO 42 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 1xr1A1 PRO 42 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 1xr1A1 PRO 42 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1xr1A1 PRO 42 HD2 0.06 0.18 0.25 -0.04 3.68 4.13 1xr1A1 PRO 42 HD3 0.05 0.14 0.21 -0.04 3.65 4.00 1xr1A1 LEU 43 H 0.04 0.11 0.17 -0.55 8.37 8.15 1xr1A1 LEU 43 HA -0.33 -0.00 0.48 -0.75 4.35 3.75 1xr1A1 LEU 43 HB2 -0.13 0.02 0.16 -0.04 1.64 1.64 1xr1A1 LEU 43 HB3 -0.10 0.02 0.13 -0.04 1.64 1.64 1xr1A1 LEU 43 HG -0.23 -0.08 -0.05 -0.04 1.64 1.24 1xr1A1 LEU 43 HD13 -0.99 0.04 -0.05 -0.04 0.93 -0.11 1xr1A1 LEU 43 HD23 -0.13 0.02 0.02 -0.04 0.89 0.76 1xr1A1 LEU 44 H -0.13 0.61 0.50 -0.55 8.37 8.81 1xr1A1 LEU 44 HA -0.03 0.14 0.59 -0.75 4.35 4.30 1xr1A1 LEU 44 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 1xr1A1 LEU 44 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.57 1xr1A1 LEU 44 HG 0.02 -0.06 -0.17 -0.04 1.64 1.40 1xr1A1 LEU 44 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1xr1A1 LEU 44 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1xr1A1 GLY 45 H -0.14 0.01 -0.02 -0.55 8.43 7.74 1xr1A1 GLY 45 HA2 -0.06 0.03 0.22 -0.51 4.01 3.69 1xr1A1 GLY 45 HA3 -0.09 -0.04 0.27 -0.51 4.01 3.63 1xr1A1 SER 46 H -0.08 0.01 -0.03 -0.55 8.46 7.81 1xr1A1 SER 46 HA -0.05 -0.07 0.31 -0.75 4.49 3.92 1xr1A1 SER 46 HB2 -0.03 -0.02 -0.19 -0.04 3.95 3.67 1xr1A1 SER 46 HB3 -0.02 0.39 0.33 -0.04 3.93 4.59 1xr1A1 GLY 47 H -0.09 0.04 0.01 -0.55 8.43 7.84 1xr1A1 GLY 47 HA2 -0.09 -0.06 0.33 -0.51 4.01 3.68 1xr1A1 GLY 47 HA3 -0.09 0.25 0.88 -0.51 4.01 4.54 1xr1A1 GLY 48 H -0.18 0.04 0.15 -0.55 8.43 7.90 1xr1A1 GLY 48 HA2 -0.37 -0.03 0.35 -0.51 4.01 3.45 1xr1A1 GLY 48 HA3 -0.16 0.20 0.77 -0.51 4.01 4.31 1xr1A1 PHE 49 H -0.20 0.05 0.13 -0.55 8.34 7.76 1xr1A1 PHE 49 HA -0.03 0.10 0.48 -0.75 4.62 4.42 1xr1A1 PHE 49 HB2 -0.03 0.03 0.09 -0.04 3.15 3.21 1xr1A1 PHE 49 HB3 -0.02 -0.13 0.22 -0.04 3.06 3.10 1xr1A1 PHE 49 HD2 -0.02 0.02 0.06 -0.04 7.28 7.30 1xr1A1 PHE 49 HE2 -0.01 0.02 0.02 -0.04 7.38 7.37 1xr1A1 PHE 49 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 1xr1A1 GLY 50 H 0.18 0.03 0.12 -0.55 8.43 8.21 1xr1A1 GLY 50 HA2 0.06 0.00 0.41 -0.51 4.01 3.97 1xr1A1 GLY 50 HA3 0.03 0.19 0.64 -0.51 4.01 4.36 1xr1A1 SER 51 H 0.05 0.25 0.10 -0.55 8.46 8.31 1xr1A1 SER 51 HA -0.14 0.18 0.87 -0.75 4.49 4.64 1xr1A1 SER 51 HB2 0.13 -0.01 0.24 -0.04 3.95 4.26 1xr1A1 SER 51 HB3 0.04 0.02 0.07 -0.04 3.93 4.03 1xr1A1 VAL 52 H -0.15 0.20 0.06 -0.55 8.24 7.80 1xr1A1 VAL 52 HA 0.19 0.48 1.22 -0.75 4.13 5.26 1xr1A1 VAL 52 HB 0.05 -0.03 -0.05 -0.04 2.12 2.05 1xr1A1 VAL 52 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.83 1xr1A1 VAL 52 HG23 0.03 -0.00 -0.27 -0.04 0.95 0.66 1xr1A1 TYR 53 H 0.43 0.56 0.27 -0.55 8.29 9.00 1xr1A1 TYR 53 HA 0.02 0.03 0.93 -0.75 4.56 4.79 1xr1A1 TYR 53 HB2 0.07 -0.05 -0.06 -0.04 3.06 2.97 1xr1A1 TYR 53 HB3 0.03 0.22 -0.17 -0.04 2.98 3.01 1xr1A1 TYR 53 HD2 0.06 0.16 -0.07 -0.04 7.15 7.26 1xr1A1 TYR 53 HE2 -0.21 0.01 -0.06 -0.04 6.85 6.54 1xr1A1 SER 54 H 0.14 0.69 0.06 -0.55 8.46 8.80 1xr1A1 SER 54 HA 0.06 0.15 0.78 -0.75 4.49 4.73 1xr1A1 SER 54 HB2 0.04 0.01 0.08 -0.04 3.95 4.05 1xr1A1 SER 54 HB3 0.06 -0.05 0.21 -0.04 3.93 4.11 1xr1A1 GLY 55 H 0.05 0.58 0.27 -0.55 8.43 8.79 1xr1A1 GLY 55 HA2 0.07 0.29 0.93 -0.51 4.01 4.78 1xr1A1 GLY 55 HA3 0.05 -0.08 0.12 -0.51 4.01 3.58 1xr1A1 ILE 56 H 0.11 0.28 0.15 -0.55 8.25 8.24 1xr1A1 ILE 56 HA 0.09 0.22 0.68 -0.75 4.18 4.41 1xr1A1 ILE 56 HB 0.06 -0.04 0.06 -0.04 1.89 1.93 1xr1A1 ILE 56 HG12 0.05 0.01 -0.46 -0.04 1.49 1.05 1xr1A1 ILE 56 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.08 1xr1A1 ILE 56 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.63 1xr1A1 ILE 56 HD13 0.04 0.03 -0.07 -0.04 0.88 0.84 1xr1A1 ARG 57 H 0.11 0.48 -0.01 -0.55 8.46 8.48 1xr1A1 ARG 57 HA 0.06 0.18 0.92 -0.75 4.34 4.76 1xr1A1 ARG 57 HB2 0.30 0.05 -0.04 -0.04 1.90 2.16 1xr1A1 ARG 57 HB3 0.08 -0.21 0.15 -0.04 1.80 1.79 1xr1A1 ARG 57 HG2 -0.07 -0.04 -0.31 -0.04 1.67 1.21 1xr1A1 ARG 57 HG3 -0.35 0.10 -0.10 -0.04 1.67 1.29 1xr1A1 ARG 57 HD2 -0.02 0.04 -0.08 -0.04 3.22 3.12 1xr1A1 ARG 57 HD3 0.21 0.00 -0.11 -0.04 3.22 3.29 1xr1A1 VAL 58 H -0.09 0.60 0.35 -0.55 8.24 8.55 1xr1A1 VAL 58 HA -0.02 -0.08 0.40 -0.75 4.13 3.67 1xr1A1 VAL 58 HB -0.09 0.18 0.12 -0.04 2.12 2.29 1xr1A1 VAL 58 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1xr1A1 VAL 58 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 1xr1A1 SER 59 H -0.02 0.11 0.12 -0.55 8.46 8.13 1xr1A1 SER 59 HA -0.02 0.02 0.36 -0.75 4.49 4.10 1xr1A1 SER 59 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.94 1xr1A1 SER 59 HB3 -0.05 0.23 0.47 -0.04 3.93 4.54 1xr1A1 ASP 60 H -0.01 0.28 -0.04 -0.55 8.40 8.08 1xr1A1 ASP 60 HA 0.00 0.22 0.87 -0.75 4.63 4.97 1xr1A1 ASP 60 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1xr1A1 ASP 60 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 1xr1A1 ASN 61 H 0.00 0.17 0.14 -0.55 8.53 8.30 1xr1A1 ASN 61 HA 0.03 -0.01 0.17 -0.75 4.76 4.19 1xr1A1 ASN 61 HB2 0.01 0.15 -0.10 -0.04 2.88 2.90 1xr1A1 ASN 61 HB3 0.02 -0.01 0.11 -0.04 2.79 2.86 1xr1A1 ASN 61 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1xr1A1 ASN 61 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 1xr1A1 LEU 62 H 0.04 0.05 -0.22 -0.55 8.37 7.69 1xr1A1 LEU 62 HA 0.04 0.20 0.58 -0.75 4.35 4.41 1xr1A1 LEU 62 HB2 0.04 0.02 -0.02 -0.04 1.64 1.64 1xr1A1 LEU 62 HB3 0.07 -0.11 0.04 -0.04 1.64 1.61 1xr1A1 LEU 62 HG 0.05 -0.04 -0.05 -0.04 1.64 1.56 1xr1A1 LEU 62 HD13 0.07 0.01 -0.36 -0.04 0.93 0.60 1xr1A1 LEU 62 HD23 0.03 0.02 0.04 -0.04 0.89 0.93 1xr1A1 PRO 63 HA 0.05 0.10 0.55 -0.51 4.44 4.64 1xr1A1 PRO 63 HB2 0.03 0.16 0.21 -0.04 2.28 2.64 1xr1A1 PRO 63 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 1xr1A1 PRO 63 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1xr1A1 PRO 63 HG3 0.03 0.05 0.12 -0.04 2.03 2.18 1xr1A1 PRO 63 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 1xr1A1 PRO 63 HD3 0.03 0.30 0.41 -0.04 3.65 4.35 1xr1A1 VAL 64 H 0.05 0.57 0.23 -0.55 8.24 8.55 1xr1A1 VAL 64 HA 0.03 0.16 0.94 -0.75 4.13 4.51 1xr1A1 VAL 64 HB -0.04 -0.01 -0.03 -0.04 2.12 1.99 1xr1A1 VAL 64 HG13 0.10 0.02 -0.40 -0.04 0.97 0.66 1xr1A1 VAL 64 HG23 0.01 -0.04 -0.43 -0.04 0.95 0.45 1xr1A1 ALA 65 H -0.01 0.66 0.20 -0.55 8.40 8.71 1xr1A1 ALA 65 HA 0.03 0.22 1.00 -0.75 4.34 4.84 1xr1A1 ALA 65 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 1xr1A1 ILE 66 H 0.08 0.63 0.19 -0.55 8.25 8.60 1xr1A1 ILE 66 HA -0.05 0.35 0.93 -0.75 4.18 4.66 1xr1A1 ILE 66 HB 0.17 -0.10 0.13 -0.04 1.89 2.06 1xr1A1 ILE 66 HG12 -0.21 0.05 -0.22 -0.04 1.49 1.06 1xr1A1 ILE 66 HG13 -0.03 -0.02 -0.22 -0.04 1.21 0.90 1xr1A1 ILE 66 HG23 -0.17 -0.00 -0.17 -0.04 0.93 0.54 1xr1A1 ILE 66 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1xr1A1 LYS 67 H 0.02 0.64 0.36 -0.55 8.42 8.88 1xr1A1 LYS 67 HA 0.17 0.18 1.11 -0.75 4.32 5.02 1xr1A1 LYS 67 HB2 0.05 0.00 -0.02 -0.04 1.87 1.86 1xr1A1 LYS 67 HB3 0.04 -0.02 0.16 -0.04 1.79 1.93 1xr1A1 LYS 67 HG2 0.06 0.00 -0.37 -0.04 1.46 1.11 1xr1A1 LYS 67 HG3 0.06 -0.00 -0.08 -0.04 1.46 1.39 1xr1A1 LYS 67 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1xr1A1 LYS 67 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1xr1A1 LYS 67 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.87 1xr1A1 LYS 67 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1xr1A1 HIS 68 H 0.37 0.80 0.43 -0.55 8.41 9.46 1xr1A1 HIS 68 HA 0.11 0.24 1.02 -0.75 4.63 5.24 1xr1A1 HIS 68 HB2 0.13 -0.03 0.14 -0.04 3.26 3.47 1xr1A1 HIS 68 HB3 0.10 -0.04 -0.02 -0.04 3.20 3.19 1xr1A1 HIS 68 HD2 0.26 0.24 0.01 -0.04 6.97 7.43 1xr1A1 HIS 68 HE1 -0.10 -0.00 -0.10 -0.04 7.75 7.50 1xr1A1 VAL 69 H 0.16 0.60 0.35 -0.55 8.24 8.80 1xr1A1 VAL 69 HA 0.08 0.10 0.96 -0.75 4.13 4.52 1xr1A1 VAL 69 HB 0.01 0.01 -0.04 -0.04 2.12 2.06 1xr1A1 VAL 69 HG13 0.07 -0.02 0.04 -0.04 0.97 1.02 1xr1A1 VAL 69 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 1xr1A1 GLU 70 H 0.06 0.14 0.13 -0.55 8.60 8.39 1xr1A1 GLU 70 HA 0.10 0.15 0.66 -0.75 4.29 4.45 1xr1A1 GLU 70 HB2 0.04 -0.12 0.09 -0.04 2.09 2.06 1xr1A1 GLU 70 HB3 0.06 0.05 0.13 -0.04 1.99 2.18 1xr1A1 GLU 70 HG2 0.07 0.03 -0.00 -0.04 2.34 2.39 1xr1A1 GLU 70 HG3 0.05 -0.02 0.11 -0.04 2.34 2.44 1xr1A1 LYS 71 H 0.13 0.77 0.42 -0.55 8.42 9.19 1xr1A1 LYS 71 HA 0.24 0.06 0.35 -0.75 4.32 4.21 1xr1A1 LYS 71 HB2 0.19 0.02 0.12 -0.04 1.87 2.15 1xr1A1 LYS 71 HB3 0.43 0.02 -0.02 -0.04 1.79 2.18 1xr1A1 LYS 71 HG2 0.52 -0.04 -0.11 -0.04 1.46 1.79 1xr1A1 LYS 71 HG3 0.16 -0.02 -0.48 -0.04 1.46 1.08 1xr1A1 LYS 71 HD2 0.10 0.07 -0.09 -0.04 1.69 1.73 1xr1A1 LYS 71 HD3 0.30 -0.02 -0.08 -0.04 1.68 1.84 1xr1A1 LYS 71 HE2 -0.47 -0.07 -0.14 -0.04 2.99 2.26 1xr1A1 LYS 71 HE3 -0.25 0.01 -0.18 -0.04 2.99 2.53 1xr1A1 ASP 72 H 0.11 0.08 -0.08 -0.55 8.40 7.96 1xr1A1 ASP 72 HA 0.12 0.11 0.38 -0.75 4.63 4.48 1xr1A1 ASP 72 HB2 0.04 -0.06 0.05 -0.04 2.71 2.69 1xr1A1 ASP 72 HB3 0.04 0.04 0.03 -0.04 2.70 2.78 1xr1A1 ARG 73 H 0.05 0.05 -0.38 -0.55 8.46 7.62 1xr1A1 ARG 73 HA 0.01 0.17 0.59 -0.75 4.34 4.36 1xr1A1 ARG 73 HB2 -0.04 -0.00 0.22 -0.04 1.90 2.03 1xr1A1 ARG 73 HB3 -0.03 -0.03 0.06 -0.04 1.80 1.76 1xr1A1 ARG 73 HG2 -0.01 -0.08 0.08 -0.04 1.67 1.62 1xr1A1 ARG 73 HG3 0.02 0.31 0.03 -0.04 1.67 1.99 1xr1A1 ARG 73 HD2 -0.03 0.08 0.03 -0.04 3.22 3.26 1xr1A1 ARG 73 HD3 -0.04 0.00 0.10 -0.04 3.22 3.25 1xr1A1 ILE 74 H 0.09 0.50 -0.66 -0.55 8.25 7.63 1xr1A1 ILE 74 HA -0.14 0.07 0.94 -0.75 4.18 4.29 1xr1A1 ILE 74 HB -0.03 0.23 0.14 -0.04 1.89 2.19 1xr1A1 ILE 74 HG12 -0.24 -0.06 -0.09 -0.04 1.49 1.06 1xr1A1 ILE 74 HG13 -0.06 0.29 -0.16 -0.04 1.21 1.24 1xr1A1 ILE 74 HG23 -1.16 -0.05 -0.19 -0.04 0.93 -0.51 1xr1A1 ILE 74 HD13 -0.40 -0.05 -0.10 -0.04 0.88 0.29 1xr1A1 SER 75 H -0.08 0.17 0.09 -0.55 8.46 8.09 1xr1A1 SER 75 HA 0.06 0.12 0.46 -0.75 4.49 4.37 1xr1A1 SER 75 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 1xr1A1 SER 75 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1xr1A1 ASP 76 H -0.13 0.07 0.04 -0.55 8.40 7.83 1xr1A1 ASP 76 HA 0.09 0.24 0.99 -0.75 4.63 5.19 1xr1A1 ASP 76 HB2 -0.09 -0.07 0.04 -0.04 2.71 2.55 1xr1A1 ASP 76 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 1xr1A1 TRP 77 H 0.25 0.27 0.20 -0.55 7.97 8.14 1xr1A1 TRP 77 HA -0.09 0.05 1.03 -0.75 4.62 4.84 1xr1A1 TRP 77 HB2 -0.03 -0.01 0.04 -0.04 3.23 3.19 1xr1A1 TRP 77 HB3 -0.05 0.02 -0.03 -0.04 3.23 3.14 1xr1A1 TRP 77 HD1 -0.01 0.05 -0.26 -0.04 7.22 6.96 1xr1A1 TRP 77 HE1 0.02 0.23 -0.06 -0.04 10.20 10.34 1xr1A1 TRP 77 HE3 -0.06 0.00 -0.36 -0.04 7.59 7.13 1xr1A1 TRP 77 HZ2 0.10 0.09 -0.02 -0.04 7.44 7.57 1xr1A1 TRP 77 HZ3 0.27 0.08 -0.25 -0.04 7.13 7.19 1xr1A1 TRP 77 HH2 0.41 -0.02 -0.09 -0.04 7.19 7.45 1xr1A1 GLY 78 H 0.04 0.82 0.26 -0.55 8.43 9.00 1xr1A1 GLY 78 HA2 0.04 0.17 0.85 -0.51 4.01 4.55 1xr1A1 GLY 78 HA3 -0.03 -0.00 0.19 -0.51 4.01 3.66 1xr1A1 GLU 79 H -0.00 0.17 0.10 -0.55 8.60 8.33 1xr1A1 GLU 79 HA 0.01 0.18 0.63 -0.75 4.29 4.35 1xr1A1 GLU 79 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 1xr1A1 GLU 79 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 1xr1A1 GLU 79 HG2 0.02 -0.03 -0.10 -0.04 2.34 2.19 1xr1A1 GLU 79 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 1xr1A1 LEU 80 H -0.02 0.13 0.18 -0.55 8.37 8.12 1xr1A1 LEU 80 HA -0.07 0.15 0.35 -0.75 4.35 4.03 1xr1A1 LEU 80 HB2 -0.05 0.10 0.09 -0.04 1.64 1.74 1xr1A1 LEU 80 HB3 0.02 -0.14 -0.10 -0.04 1.64 1.38 1xr1A1 LEU 80 HG 0.00 0.03 0.04 -0.04 1.64 1.66 1xr1A1 LEU 80 HD13 -0.17 0.02 -0.07 -0.04 0.93 0.67 1xr1A1 LEU 80 HD23 0.04 0.01 -0.06 -0.04 0.89 0.83 1xr1A1 PRO 81 HA -0.01 0.11 0.41 -0.51 4.44 4.44 1xr1A1 PRO 81 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 1xr1A1 PRO 81 HB3 -0.01 0.07 0.12 -0.04 2.02 2.15 1xr1A1 PRO 81 HG2 0.02 -0.02 0.02 -0.04 2.03 2.02 1xr1A1 PRO 81 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1xr1A1 PRO 81 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 1xr1A1 PRO 81 HD3 -0.03 0.19 0.14 -0.04 3.65 3.91 1xr1A1 ASN 82 H 0.02 0.03 -0.61 -0.55 8.53 7.42 1xr1A1 ASN 82 HA 0.02 0.22 0.77 -0.75 4.76 5.01 1xr1A1 ASN 82 HB2 0.03 0.03 0.11 -0.04 2.88 3.01 1xr1A1 ASN 82 HB3 0.03 0.01 -0.05 -0.04 2.79 2.74 1xr1A1 ASN 82 HD21 0.11 -0.01 -0.10 -0.04 7.03 6.98 1xr1A1 ASN 82 HD22 0.06 0.04 -0.02 -0.04 7.74 7.78 1xr1A1 GLY 83 H 0.01 0.43 -0.46 -0.55 8.43 7.86 1xr1A1 GLY 83 HA2 0.01 -0.03 0.25 -0.51 4.01 3.74 1xr1A1 GLY 83 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 1xr1A1 THR 84 H 0.02 -0.09 0.02 -0.55 8.28 7.69 1xr1A1 THR 84 HA 0.08 0.22 0.87 -0.75 4.39 4.80 1xr1A1 THR 84 HB 0.07 -0.15 0.01 -0.04 4.32 4.21 1xr1A1 THR 84 HG23 0.24 0.04 -0.20 -0.04 1.22 1.26 1xr1A1 ARG 85 H 0.08 0.17 0.04 -0.55 8.46 8.20 1xr1A1 ARG 85 HA 0.12 0.02 0.31 -0.75 4.34 4.03 1xr1A1 ARG 85 HB2 0.01 -0.00 0.10 -0.04 1.90 1.96 1xr1A1 ARG 85 HB3 0.10 0.01 0.12 -0.04 1.80 1.98 1xr1A1 ARG 85 HG2 -0.30 0.00 -0.05 -0.04 1.67 1.28 1xr1A1 ARG 85 HG3 -0.09 0.02 -0.19 -0.04 1.67 1.37 1xr1A1 ARG 85 HD2 0.10 -0.00 -0.09 -0.04 3.22 3.19 1xr1A1 ARG 85 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1xr1A1 VAL 86 H 0.17 0.43 0.38 -0.55 8.24 8.67 1xr1A1 VAL 86 HA -0.16 0.13 0.69 -0.75 4.13 4.03 1xr1A1 VAL 86 HB -0.30 0.05 -0.26 -0.04 2.12 1.56 1xr1A1 VAL 86 HG13 -0.25 0.04 -0.10 -0.04 0.97 0.62 1xr1A1 VAL 86 HG23 -0.96 -0.01 0.01 -0.04 0.95 -0.06 1xr1A1 PRO 87 HA -0.94 0.23 0.65 -0.51 4.44 3.87 1xr1A1 PRO 87 HB2 -0.57 -0.18 0.10 -0.04 2.28 1.60 1xr1A1 PRO 87 HB3 -0.64 0.10 0.11 -0.04 2.02 1.55 1xr1A1 PRO 87 HG2 -0.90 0.05 0.05 -0.04 2.03 1.18 1xr1A1 PRO 87 HG3 -1.20 0.13 0.02 -0.04 2.03 0.94 1xr1A1 PRO 87 HD2 -1.36 0.08 0.19 -0.04 3.68 2.55 1xr1A1 PRO 87 HD3 -1.85 0.22 0.14 -0.04 3.65 2.12 1xr1A1 MET 88 H -0.37 0.67 0.21 -0.55 8.47 8.44 1xr1A1 MET 88 HA -0.17 0.03 0.18 -0.75 4.52 3.81 1xr1A1 MET 88 HB2 -0.11 0.01 -0.31 -0.04 2.15 1.70 1xr1A1 MET 88 HB3 -0.16 0.06 -0.10 -0.04 2.03 1.80 1xr1A1 MET 88 HG2 -0.05 0.09 -0.18 -0.04 2.63 2.45 1xr1A1 MET 88 HG3 -0.08 -0.02 -0.27 -0.04 2.56 2.15 1xr1A1 MET 88 HE3 -0.01 0.03 -0.12 -0.04 2.10 1.96 1xr1A1 GLU 89 H -0.28 0.05 -0.64 -0.55 8.60 7.17 1xr1A1 GLU 89 HA -0.11 0.14 0.29 -0.75 4.29 3.85 1xr1A1 GLU 89 HB2 -0.14 0.04 -0.14 -0.04 2.09 1.81 1xr1A1 GLU 89 HB3 -0.22 -0.00 -0.05 -0.04 1.99 1.68 1xr1A1 GLU 89 HG2 -0.11 0.07 -0.30 -0.04 2.34 1.96 1xr1A1 GLU 89 HG3 -0.03 -0.07 -0.15 -0.04 2.34 2.05 1xr1A1 VAL 90 H -0.36 0.35 -0.15 -0.55 8.24 7.53 1xr1A1 VAL 90 HA -0.28 0.04 0.35 -0.75 4.13 3.49 1xr1A1 VAL 90 HB -0.62 0.10 0.00 -0.04 2.12 1.56 1xr1A1 VAL 90 HG13 -0.94 0.01 -0.12 -0.04 0.97 -0.12 1xr1A1 VAL 90 HG23 -0.48 -0.02 -0.02 -0.04 0.95 0.39 1xr1A1 VAL 91 H -0.27 0.28 -0.39 -0.55 8.24 7.31 1xr1A1 VAL 91 HA -0.20 0.07 0.30 -0.75 4.13 3.55 1xr1A1 VAL 91 HB -0.15 0.02 -0.02 -0.04 2.12 1.93 1xr1A1 VAL 91 HG13 -0.09 0.01 -0.26 -0.04 0.97 0.59 1xr1A1 VAL 91 HG23 -0.15 -0.02 -0.39 -0.04 0.95 0.34 1xr1A1 LEU 92 H -0.17 0.52 -0.15 -0.55 8.37 8.02 1xr1A1 LEU 92 HA -0.16 0.09 0.30 -0.75 4.35 3.82 1xr1A1 LEU 92 HB2 -0.19 0.03 0.07 -0.04 1.64 1.51 1xr1A1 LEU 92 HB3 -0.22 -0.04 -0.07 -0.04 1.64 1.26 1xr1A1 LEU 92 HG -0.10 0.24 0.03 -0.04 1.64 1.77 1xr1A1 LEU 92 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.73 1xr1A1 LEU 92 HD23 -0.04 -0.03 -0.20 -0.04 0.89 0.57 1xr1A1 LEU 93 H -0.27 0.52 -0.24 -0.55 8.37 7.84 1xr1A1 LEU 93 HA -0.49 0.03 0.32 -0.75 4.35 3.46 1xr1A1 LEU 93 HB2 -0.18 0.09 0.10 -0.04 1.64 1.60 1xr1A1 LEU 93 HB3 -0.13 -0.05 -0.07 -0.04 1.64 1.35 1xr1A1 LEU 93 HG -0.15 0.01 -0.00 -0.04 1.64 1.45 1xr1A1 LEU 93 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1xr1A1 LEU 93 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 1xr1A1 LYS 94 H -0.17 0.45 -0.28 -0.55 8.42 7.86 1xr1A1 LYS 94 HA -0.06 0.05 0.52 -0.75 4.32 4.08 1xr1A1 LYS 94 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.86 1xr1A1 LYS 94 HB3 -0.10 -0.00 0.11 -0.04 1.79 1.75 1xr1A1 LYS 94 HG2 -0.11 -0.15 0.02 -0.04 1.46 1.19 1xr1A1 LYS 94 HG3 -0.13 0.37 0.20 -0.04 1.46 1.85 1xr1A1 LYS 94 HD2 -0.07 0.13 -0.68 -0.04 1.69 1.04 1xr1A1 LYS 94 HD3 -0.04 -0.06 -0.13 -0.04 1.68 1.41 1xr1A1 LYS 94 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1xr1A1 LYS 94 HE3 -0.05 -0.12 0.02 -0.04 2.99 2.80 1xr1A1 LYS 95 H -0.14 0.32 -0.30 -0.55 8.42 7.75 1xr1A1 LYS 95 HA -0.06 0.06 0.57 -0.75 4.32 4.13 1xr1A1 LYS 95 HB2 -0.13 0.05 0.10 -0.04 1.87 1.86 1xr1A1 LYS 95 HB3 -0.09 0.11 0.08 -0.04 1.79 1.86 1xr1A1 LYS 95 HG2 -0.06 -0.05 0.04 -0.04 1.46 1.35 1xr1A1 LYS 95 HG3 -0.09 0.05 0.02 -0.04 1.46 1.40 1xr1A1 LYS 95 HD2 -0.06 -0.10 -0.07 -0.04 1.69 1.42 1xr1A1 LYS 95 HD3 -0.09 -0.08 -0.18 -0.04 1.68 1.29 1xr1A1 LYS 95 HE2 -0.05 -0.08 0.00 -0.04 2.99 2.83 1xr1A1 LYS 95 HE3 -0.07 0.27 0.03 -0.04 2.99 3.18 1xr1A1 VAL 96 H -0.16 0.28 -0.25 -0.55 8.24 7.56 1xr1A1 VAL 96 HA -0.05 0.17 0.77 -0.75 4.13 4.26 1xr1A1 VAL 96 HB 0.13 -0.08 0.04 -0.04 2.12 2.16 1xr1A1 VAL 96 HG13 -0.17 0.01 -0.09 -0.04 0.97 0.68 1xr1A1 VAL 96 HG23 -0.36 0.02 -0.12 -0.04 0.95 0.44 1xr1A1 SER 97 H -0.04 0.17 -0.42 -0.55 8.46 7.63 1xr1A1 SER 97 HA 0.03 0.02 0.62 -0.75 4.49 4.41 1xr1A1 SER 97 HB2 0.01 -0.06 0.05 -0.04 3.95 3.90 1xr1A1 SER 97 HB3 -0.03 0.04 0.16 -0.04 3.93 4.05 1xr1A1 SER 98 H 0.04 0.14 -0.08 -0.55 8.46 8.01 1xr1A1 SER 98 HA 0.03 0.06 0.33 -0.75 4.49 4.15 1xr1A1 SER 98 HB2 0.06 -0.07 0.11 -0.04 3.95 4.01 1xr1A1 SER 98 HB3 0.06 0.37 0.20 -0.04 3.93 4.51 1xr1A1 GLY 99 H 0.07 0.08 0.09 -0.55 8.43 8.12 1xr1A1 GLY 99 HA2 0.01 0.26 1.01 -0.51 4.01 4.78 1xr1A1 GLY 99 HA3 0.04 0.00 0.27 -0.51 4.01 3.82 1xr1A1 PHE 100 H 0.10 0.08 0.13 -0.55 8.34 8.09 1xr1A1 PHE 100 HA -0.10 0.01 0.43 -0.75 4.62 4.21 1xr1A1 PHE 100 HB2 -0.17 0.03 0.16 -0.04 3.15 3.13 1xr1A1 PHE 100 HB3 -0.73 0.08 0.22 -0.04 3.06 2.59 1xr1A1 PHE 100 HD2 -0.50 0.05 0.05 -0.04 7.28 6.84 1xr1A1 PHE 100 HE2 -0.05 -0.00 -0.04 -0.04 7.38 7.25 1xr1A1 PHE 100 HZ -0.06 0.01 -0.21 -0.04 7.32 7.02 1xr1A1 SER 101 H -0.27 0.14 0.29 -0.55 8.46 8.07 1xr1A1 SER 101 HA -0.24 0.14 0.26 -0.75 4.49 3.90 1xr1A1 SER 101 HB2 -0.18 -0.02 0.12 -0.04 3.95 3.83 1xr1A1 SER 101 HB3 -0.14 0.05 0.15 -0.04 3.93 3.95 1xr1A1 GLY 102 H -1.85 0.14 -0.91 -0.55 8.43 5.26 1xr1A1 GLY 102 HA2 -0.49 0.12 0.46 -0.51 4.01 3.59 1xr1A1 GLY 102 HA3 -0.68 -0.04 0.28 -0.51 4.01 3.06 1xr1A1 VAL 103 H -0.19 0.36 -0.06 -0.55 8.24 7.81 1xr1A1 VAL 103 HA 0.03 -0.06 1.05 -0.75 4.13 4.40 1xr1A1 VAL 103 HB 0.28 -0.08 -0.04 -0.04 2.12 2.23 1xr1A1 VAL 103 HG13 0.21 -0.01 -0.03 -0.04 0.97 1.09 1xr1A1 VAL 103 HG23 0.30 0.07 -0.19 -0.04 0.95 1.10 1xr1A1 ILE 104 H 0.07 0.47 0.13 -0.55 8.25 8.37 1xr1A1 ILE 104 HA -0.00 0.02 0.38 -0.75 4.18 3.83 1xr1A1 ILE 104 HB 0.04 -0.01 -0.06 -0.04 1.89 1.82 1xr1A1 ILE 104 HG12 0.06 -0.10 0.00 -0.04 1.49 1.41 1xr1A1 ILE 104 HG13 0.08 0.39 0.13 -0.04 1.21 1.77 1xr1A1 ILE 104 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 1xr1A1 ILE 104 HD13 0.19 -0.07 0.01 -0.04 0.88 0.97 1xr1A1 ARG 105 H 0.01 0.08 0.18 -0.55 8.46 8.17 1xr1A1 ARG 105 HA 0.01 0.20 0.72 -0.75 4.34 4.51 1xr1A1 ARG 105 HB2 0.01 -0.06 0.03 -0.04 1.90 1.84 1xr1A1 ARG 105 HB3 0.01 0.06 -0.03 -0.04 1.80 1.80 1xr1A1 ARG 105 HG2 -0.01 0.17 -0.19 -0.04 1.67 1.60 1xr1A1 ARG 105 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1xr1A1 ARG 105 HD2 -0.00 0.04 -0.07 -0.04 3.22 3.15 1xr1A1 ARG 105 HD3 0.01 -0.07 -0.05 -0.04 3.22 3.07 1xr1A1 LEU 106 H -0.00 0.25 0.07 -0.55 8.37 8.14 1xr1A1 LEU 106 HA 0.03 0.05 0.56 -0.75 4.35 4.24 1xr1A1 LEU 106 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.53 1xr1A1 LEU 106 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 1xr1A1 LEU 106 HG 0.02 -0.07 -0.08 -0.04 1.64 1.46 1xr1A1 LEU 106 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1xr1A1 LEU 106 HD23 0.14 0.06 -0.29 -0.04 0.89 0.77 1xr1A1 LEU 107 H 0.05 0.56 0.39 -0.55 8.37 8.83 1xr1A1 LEU 107 HA 0.05 0.06 0.47 -0.75 4.35 4.19 1xr1A1 LEU 107 HB2 0.07 0.03 -0.00 -0.04 1.64 1.70 1xr1A1 LEU 107 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 1xr1A1 LEU 107 HG 0.04 0.02 -0.09 -0.04 1.64 1.57 1xr1A1 LEU 107 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.77 1xr1A1 LEU 107 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 1xr1A1 ASP 108 H 0.09 0.33 0.15 -0.55 8.40 8.43 1xr1A1 ASP 108 HA 0.08 0.10 0.36 -0.75 4.63 4.42 1xr1A1 ASP 108 HB2 0.04 0.24 -0.21 -0.04 2.71 2.73 1xr1A1 ASP 108 HB3 0.10 -0.09 -0.16 -0.04 2.70 2.51 1xr1A1 TRP 109 H -0.49 0.31 0.22 -0.55 7.97 7.48 1xr1A1 TRP 109 HA 0.08 0.18 0.89 -0.75 4.62 5.03 1xr1A1 TRP 109 HB2 0.06 0.05 0.17 -0.04 3.23 3.47 1xr1A1 TRP 109 HB3 -0.02 -0.04 -0.08 -0.04 3.23 3.06 1xr1A1 TRP 109 HD1 -0.07 -0.02 -0.12 -0.04 7.22 6.97 1xr1A1 TRP 109 HE1 -0.05 0.03 -0.04 -0.04 10.20 10.09 1xr1A1 TRP 109 HE3 0.30 0.07 -0.25 -0.04 7.59 7.66 1xr1A1 TRP 109 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.34 1xr1A1 TRP 109 HZ3 0.43 -0.00 -0.13 -0.04 7.13 7.39 1xr1A1 TRP 109 HH2 0.13 0.02 -0.08 -0.04 7.19 7.22 1xr1A1 PHE 110 H 0.53 0.57 0.43 -0.55 8.34 9.31 1xr1A1 PHE 110 HA -0.28 0.19 0.87 -0.75 4.62 4.65 1xr1A1 PHE 110 HB2 0.01 -0.14 0.02 -0.04 3.15 3.00 1xr1A1 PHE 110 HB3 -0.05 0.09 0.10 -0.04 3.06 3.16 1xr1A1 PHE 110 HD2 -0.04 0.02 -0.12 -0.04 7.28 7.11 1xr1A1 PHE 110 HE2 0.01 0.07 -0.19 -0.04 7.38 7.23 1xr1A1 PHE 110 HZ 0.24 -0.02 -0.12 -0.04 7.32 7.39 1xr1A1 GLU 111 H 0.08 0.25 0.22 -0.55 8.60 8.60 1xr1A1 GLU 111 HA -0.04 0.17 1.29 -0.75 4.29 4.96 1xr1A1 GLU 111 HB2 0.44 -0.01 0.01 -0.04 2.09 2.49 1xr1A1 GLU 111 HB3 0.12 -0.01 0.13 -0.04 1.99 2.19 1xr1A1 GLU 111 HG2 -0.11 -0.04 -0.32 -0.04 2.34 1.84 1xr1A1 GLU 111 HG3 -0.66 0.08 0.05 -0.04 2.34 1.77 1xr1A1 ARG 112 H -0.18 0.88 0.46 -0.55 8.46 9.06 1xr1A1 ARG 112 HA -0.02 0.22 0.92 -0.75 4.34 4.71 1xr1A1 ARG 112 HB2 0.01 0.02 0.01 -0.04 1.90 1.89 1xr1A1 ARG 112 HB3 0.00 -0.11 0.05 -0.04 1.80 1.71 1xr1A1 ARG 112 HG2 0.01 -0.01 0.01 -0.04 1.67 1.63 1xr1A1 ARG 112 HG3 0.01 0.17 -0.10 -0.04 1.67 1.70 1xr1A1 ARG 112 HD2 -0.02 0.04 -0.13 -0.04 3.22 3.07 1xr1A1 ARG 112 HD3 0.03 -0.04 -0.25 -0.04 3.22 2.92 1xr1A1 PRO 113 HA -0.02 0.09 0.40 -0.51 4.44 4.41 1xr1A1 PRO 113 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1xr1A1 PRO 113 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 1xr1A1 PRO 113 HG2 0.00 -0.05 0.08 -0.04 2.03 2.02 1xr1A1 PRO 113 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 1xr1A1 PRO 113 HD2 -0.00 0.09 0.26 -0.04 3.68 3.98 1xr1A1 PRO 113 HD3 -0.01 0.18 0.21 -0.04 3.65 3.99 1xr1A1 ASP 114 H 0.00 -0.01 -0.25 -0.55 8.40 7.60 1xr1A1 ASP 114 HA 0.04 0.30 1.11 -0.75 4.63 5.32 1xr1A1 ASP 114 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1xr1A1 ASP 114 HB3 0.05 -0.09 0.19 -0.04 2.70 2.81 1xr1A1 SER 115 H -0.03 0.30 0.03 -0.55 8.46 8.22 1xr1A1 SER 115 HA 0.11 0.12 0.85 -0.75 4.49 4.81 1xr1A1 SER 115 HB2 0.14 0.11 0.00 -0.04 3.95 4.16 1xr1A1 SER 115 HB3 0.09 -0.05 -0.27 -0.04 3.93 3.66 1xr1A1 PHE 116 H 0.26 0.54 0.38 -0.55 8.34 8.96 1xr1A1 PHE 116 HA 0.19 0.23 1.13 -0.75 4.62 5.42 1xr1A1 PHE 116 HB2 0.01 -0.06 0.16 -0.04 3.15 3.22 1xr1A1 PHE 116 HB3 0.12 0.05 0.04 -0.04 3.06 3.22 1xr1A1 PHE 116 HD2 0.23 0.03 -0.06 -0.04 7.28 7.44 1xr1A1 PHE 116 HE2 0.46 0.02 -0.05 -0.04 7.38 7.77 1xr1A1 PHE 116 HZ 0.39 0.14 -0.01 -0.04 7.32 7.80 1xr1A1 VAL 117 H 0.32 0.68 0.37 -0.55 8.24 9.05 1xr1A1 VAL 117 HA -0.06 0.22 1.00 -0.75 4.13 4.53 1xr1A1 VAL 117 HB 0.13 -0.04 0.06 -0.04 2.12 2.24 1xr1A1 VAL 117 HG13 -0.34 0.01 -0.22 -0.04 0.97 0.38 1xr1A1 VAL 117 HG23 -0.11 -0.01 -0.18 -0.04 0.95 0.61 1xr1A1 LEU 118 H 0.01 0.66 0.35 -0.55 8.37 8.85 1xr1A1 LEU 118 HA 0.20 0.22 1.16 -0.75 4.35 5.17 1xr1A1 LEU 118 HB2 0.04 -0.08 0.15 -0.04 1.64 1.71 1xr1A1 LEU 118 HB3 0.06 0.03 0.02 -0.04 1.64 1.70 1xr1A1 LEU 118 HG 0.06 0.11 -0.10 -0.04 1.64 1.66 1xr1A1 LEU 118 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1xr1A1 LEU 118 HD23 0.07 0.02 -0.27 -0.04 0.89 0.68 1xr1A1 ILE 119 H 0.12 0.88 0.34 -0.55 8.25 9.04 1xr1A1 ILE 119 HA -0.08 0.24 1.02 -0.75 4.18 4.61 1xr1A1 ILE 119 HB 0.02 -0.09 0.13 -0.04 1.89 1.91 1xr1A1 ILE 119 HG12 0.25 0.05 -0.31 -0.04 1.49 1.44 1xr1A1 ILE 119 HG13 -0.10 0.02 -0.21 -0.04 1.21 0.88 1xr1A1 ILE 119 HG23 -0.39 0.01 -0.20 -0.04 0.93 0.31 1xr1A1 ILE 119 HD13 -0.27 0.01 -0.42 -0.04 0.88 0.16 1xr1A1 LEU 120 H -0.01 0.70 0.31 -0.55 8.37 8.83 1xr1A1 LEU 120 HA 0.03 0.20 0.95 -0.75 4.35 4.77 1xr1A1 LEU 120 HB2 0.02 -0.00 0.01 -0.04 1.64 1.63 1xr1A1 LEU 120 HB3 0.03 0.05 0.01 -0.04 1.64 1.69 1xr1A1 LEU 120 HG 0.03 -0.03 -0.18 -0.04 1.64 1.41 1xr1A1 LEU 120 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 1xr1A1 LEU 120 HD23 0.04 -0.00 -0.19 -0.04 0.89 0.69 1xr1A1 GLU 121 H 0.02 0.36 0.26 -0.55 8.60 8.69 1xr1A1 GLU 121 HA 0.03 0.15 0.57 -0.75 4.29 4.28 1xr1A1 GLU 121 HB2 0.01 0.05 0.03 -0.04 2.09 2.14 1xr1A1 GLU 121 HB3 0.02 0.02 0.11 -0.04 1.99 2.11 1xr1A1 GLU 121 HG2 0.01 -0.02 0.26 -0.04 2.34 2.54 1xr1A1 GLU 121 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 1xr1A1 ARG 122 H 0.02 0.55 0.12 -0.55 8.46 8.60 1xr1A1 ARG 122 HA 0.01 0.16 0.80 -0.75 4.34 4.55 1xr1A1 ARG 122 HB2 0.02 -0.07 -0.47 -0.04 1.90 1.34 1xr1A1 ARG 122 HB3 0.02 -0.02 -0.41 -0.04 1.80 1.35 1xr1A1 ARG 122 HG2 0.02 0.14 -0.38 -0.04 1.67 1.40 1xr1A1 ARG 122 HG3 0.01 -0.03 -0.13 -0.04 1.67 1.48 1xr1A1 ARG 122 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.08 1xr1A1 ARG 122 HD3 0.02 -0.06 -0.15 -0.04 3.22 3.00 1xr1A1 PRO 123 HA -0.00 0.08 0.45 -0.51 4.44 4.47 1xr1A1 PRO 123 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.22 1xr1A1 PRO 123 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 1xr1A1 PRO 123 HG2 -0.01 -0.00 -0.12 -0.04 2.03 1.86 1xr1A1 PRO 123 HG3 -0.03 0.01 -0.11 -0.04 2.03 1.85 1xr1A1 PRO 123 HD2 -0.00 0.09 0.09 -0.04 3.68 3.82 1xr1A1 PRO 123 HD3 -0.01 0.14 -0.06 -0.04 3.65 3.68 1xr1A1 GLU 124 H 0.00 0.19 0.09 -0.55 8.60 8.33 1xr1A1 GLU 124 HA 0.01 -0.09 0.36 -0.75 4.29 3.81 1xr1A1 GLU 124 HB2 0.01 0.16 -0.31 -0.04 2.09 1.91 1xr1A1 GLU 124 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1xr1A1 GLU 124 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 1xr1A1 GLU 124 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 1xr1A1 PRO 125 HA 0.01 0.11 0.38 -0.51 4.44 4.43 1xr1A1 PRO 125 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.18 1xr1A1 PRO 125 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 1xr1A1 PRO 125 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 1xr1A1 PRO 125 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 1xr1A1 PRO 125 HD2 -0.01 -0.08 0.20 -0.04 3.68 3.75 1xr1A1 PRO 125 HD3 -0.01 0.20 0.46 -0.04 3.65 4.26 1xr1A1 VAL 126 H 0.01 0.30 0.20 -0.55 8.24 8.21 1xr1A1 VAL 126 HA -0.00 0.32 0.87 -0.75 4.13 4.56 1xr1A1 VAL 126 HB -0.00 0.11 -0.44 -0.04 2.12 1.74 1xr1A1 VAL 126 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1xr1A1 VAL 126 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.75 1xr1A1 GLN 127 H -0.01 0.25 0.23 -0.55 8.47 8.40 1xr1A1 GLN 127 HA 0.05 0.09 0.56 -0.75 4.36 4.31 1xr1A1 GLN 127 HB2 0.08 0.13 -0.10 -0.04 2.15 2.21 1xr1A1 GLN 127 HB3 0.10 -0.02 -0.03 -0.04 2.02 2.03 1xr1A1 GLN 127 HG2 0.16 0.10 -0.16 -0.04 2.40 2.46 1xr1A1 GLN 127 HG3 0.10 -0.03 0.10 -0.04 2.39 2.52 1xr1A1 GLN 127 HE21 0.08 0.06 -0.10 -0.04 6.97 6.97 1xr1A1 GLN 127 HE22 0.09 -0.03 -0.05 -0.04 7.69 7.66 1xr1A1 ASP 128 H 0.07 0.15 0.18 -0.55 8.40 8.26 1xr1A1 ASP 128 HA 0.01 0.18 0.84 -0.75 4.63 4.90 1xr1A1 ASP 128 HB2 0.04 0.24 0.28 -0.04 2.71 3.23 1xr1A1 ASP 128 HB3 0.03 0.04 0.15 -0.04 2.70 2.88 1xr1A1 LEU 129 H 0.03 0.65 0.33 -0.55 8.37 8.83 1xr1A1 LEU 129 HA 0.11 0.07 0.32 -0.75 4.35 4.10 1xr1A1 LEU 129 HB2 0.02 0.15 0.20 -0.04 1.64 1.97 1xr1A1 LEU 129 HB3 0.12 -0.14 0.03 -0.04 1.64 1.61 1xr1A1 LEU 129 HG -0.06 0.02 -0.08 -0.04 1.64 1.47 1xr1A1 LEU 129 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 1xr1A1 LEU 129 HD23 0.27 0.00 -0.05 -0.04 0.89 1.08 1xr1A1 PHE 130 H 0.25 0.25 -0.34 -0.55 8.34 7.94 1xr1A1 PHE 130 HA 0.09 0.10 0.36 -0.75 4.62 4.41 1xr1A1 PHE 130 HB2 0.04 -0.12 -0.17 -0.04 3.15 2.86 1xr1A1 PHE 130 HB3 0.04 0.03 -0.01 -0.04 3.06 3.07 1xr1A1 PHE 130 HD2 0.05 -0.03 -0.17 -0.04 7.28 7.08 1xr1A1 PHE 130 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 1xr1A1 PHE 130 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1xr1A1 ASP 131 H 0.27 0.14 -0.15 -0.55 8.40 8.12 1xr1A1 ASP 131 HA 0.06 0.08 0.51 -0.75 4.63 4.52 1xr1A1 ASP 131 HB2 0.15 0.02 0.11 -0.04 2.71 2.95 1xr1A1 ASP 131 HB3 0.10 0.05 0.04 -0.04 2.70 2.85 1xr1A1 PHE 132 H 0.25 0.46 -0.25 -0.55 8.34 8.24 1xr1A1 PHE 132 HA 0.03 0.05 0.34 -0.75 4.62 4.29 1xr1A1 PHE 132 HB2 0.07 0.00 -0.08 -0.04 3.15 3.10 1xr1A1 PHE 132 HB3 0.08 0.06 0.02 -0.04 3.06 3.19 1xr1A1 PHE 132 HD2 0.12 0.00 -0.17 -0.04 7.28 7.19 1xr1A1 PHE 132 HE2 0.08 0.01 -0.08 -0.04 7.38 7.36 1xr1A1 PHE 132 HZ 0.06 0.03 -0.07 -0.04 7.32 7.30 1xr1A1 ILE 133 H 0.08 0.32 -0.37 -0.55 8.25 7.73 1xr1A1 ILE 133 HA -0.05 0.19 0.48 -0.75 4.18 4.05 1xr1A1 ILE 133 HB -0.09 -0.01 0.11 -0.04 1.89 1.86 1xr1A1 ILE 133 HG12 0.21 0.21 -0.00 -0.04 1.49 1.87 1xr1A1 ILE 133 HG13 0.10 -0.11 -0.13 -0.04 1.21 1.03 1xr1A1 ILE 133 HG23 -0.07 0.00 -0.23 -0.04 0.93 0.59 1xr1A1 ILE 133 HD13 0.15 0.01 -0.08 -0.04 0.88 0.92 1xr1A1 THR 134 H -0.24 0.47 -0.03 -0.55 8.28 7.93 1xr1A1 THR 134 HA -0.18 0.05 0.43 -0.75 4.39 3.92 1xr1A1 THR 134 HB -0.15 0.04 0.14 -0.04 4.32 4.31 1xr1A1 THR 134 HG23 -0.09 -0.02 -0.01 -0.04 1.22 1.05 1xr1A1 GLU 135 H -0.12 0.45 -0.26 -0.55 8.60 8.12 1xr1A1 GLU 135 HA -0.08 -0.00 0.43 -0.75 4.29 3.89 1xr1A1 GLU 135 HB2 -0.06 0.13 0.14 -0.04 2.09 2.25 1xr1A1 GLU 135 HB3 -0.17 0.07 0.05 -0.04 1.99 1.90 1xr1A1 GLU 135 HG2 -0.08 0.03 -0.06 -0.04 2.34 2.19 1xr1A1 GLU 135 HG3 -0.04 -0.07 0.04 -0.04 2.34 2.23 1xr1A1 ARG 136 H -0.25 0.28 -0.21 -0.55 8.46 7.74 1xr1A1 ARG 136 HA -0.15 0.11 0.85 -0.75 4.34 4.40 1xr1A1 ARG 136 HB2 -0.38 -0.08 0.02 -0.04 1.90 1.42 1xr1A1 ARG 136 HB3 -0.51 0.17 0.12 -0.04 1.80 1.53 1xr1A1 ARG 136 HG2 -0.16 0.19 -0.10 -0.04 1.67 1.56 1xr1A1 ARG 136 HG3 -0.14 -0.07 0.11 -0.04 1.67 1.53 1xr1A1 ARG 136 HD2 -0.23 -0.05 -0.02 -0.04 3.22 2.88 1xr1A1 ARG 136 HD3 -0.09 -0.13 0.04 -0.04 3.22 3.00 1xr1A1 GLY 137 H -0.14 0.49 -0.11 -0.55 8.43 8.12 1xr1A1 GLY 137 HA2 -0.09 0.02 0.36 -0.51 4.01 3.79 1xr1A1 GLY 137 HA3 -0.08 -0.03 0.43 -0.51 4.01 3.82 1xr1A1 ALA 138 H -0.07 0.04 0.02 -0.55 8.40 7.84 1xr1A1 ALA 138 HA -0.06 0.00 0.20 -0.75 4.34 3.73 1xr1A1 ALA 138 HB3 -0.07 0.03 -0.20 -0.04 1.41 1.12 1xr1A1 LEU 139 H -0.03 0.65 0.32 -0.55 8.37 8.77 1xr1A1 LEU 139 HA -0.05 0.17 0.71 -0.75 4.35 4.43 1xr1A1 LEU 139 HB2 0.00 -0.06 -0.03 -0.04 1.64 1.52 1xr1A1 LEU 139 HB3 -0.06 -0.12 -0.01 -0.04 1.64 1.40 1xr1A1 LEU 139 HG 0.10 0.10 0.05 -0.04 1.64 1.85 1xr1A1 LEU 139 HD13 0.20 -0.05 -0.10 -0.04 0.93 0.93 1xr1A1 LEU 139 HD23 0.17 0.05 -0.11 -0.04 0.89 0.96 1xr1A1 GLN 140 H -0.09 0.15 0.16 -0.55 8.47 8.14 1xr1A1 GLN 140 HA -0.03 0.14 0.46 -0.75 4.36 4.18 1xr1A1 GLN 140 HB2 -0.14 -0.07 0.14 -0.04 2.15 2.04 1xr1A1 GLN 140 HB3 -0.02 -0.14 0.09 -0.04 2.02 1.91 1xr1A1 GLN 140 HG2 -0.00 0.04 0.08 -0.04 2.40 2.47 1xr1A1 GLN 140 HG3 -0.02 0.14 0.11 -0.04 2.39 2.57 1xr1A1 GLN 140 HE21 0.11 0.02 0.03 -0.04 6.97 7.09 1xr1A1 GLN 140 HE22 0.06 0.10 0.05 -0.04 7.69 7.87 1xr1A1 GLU 141 H 0.03 0.18 0.20 -0.55 8.60 8.47 1xr1A1 GLU 141 HA 0.23 0.13 0.37 -0.75 4.29 4.27 1xr1A1 GLU 141 HB2 0.14 -0.02 0.17 -0.04 2.09 2.35 1xr1A1 GLU 141 HB3 0.45 0.04 0.04 -0.04 1.99 2.48 1xr1A1 GLU 141 HG2 0.17 0.07 0.08 -0.04 2.34 2.63 1xr1A1 GLU 141 HG3 0.06 0.11 0.16 -0.04 2.34 2.62 1xr1A1 GLU 142 H -0.00 0.10 -0.13 -0.55 8.60 8.03 1xr1A1 GLU 142 HA -0.11 0.14 0.38 -0.75 4.29 3.94 1xr1A1 GLU 142 HB2 0.00 0.03 0.09 -0.04 2.09 2.16 1xr1A1 GLU 142 HB3 0.05 -0.03 0.05 -0.04 1.99 2.03 1xr1A1 GLU 142 HG2 0.08 -0.01 -0.28 -0.04 2.34 2.09 1xr1A1 GLU 142 HG3 -0.03 0.05 0.02 -0.04 2.34 2.35 1xr1A1 LEU 143 H -0.27 0.12 -0.30 -0.55 8.37 7.38 1xr1A1 LEU 143 HA -0.38 0.05 0.48 -0.75 4.35 3.74 1xr1A1 LEU 143 HB2 -1.41 -0.01 0.07 -0.04 1.64 0.25 1xr1A1 LEU 143 HB3 -0.46 0.11 0.08 -0.04 1.64 1.33 1xr1A1 LEU 143 HG -0.85 -0.00 -0.21 -0.04 1.64 0.53 1xr1A1 LEU 143 HD13 -0.77 -0.02 -0.01 -0.04 0.93 0.10 1xr1A1 LEU 143 HD23 -0.14 0.02 -0.02 -0.04 0.89 0.71 1xr1A1 ALA 144 H -0.06 0.52 -0.20 -0.55 8.40 8.11 1xr1A1 ALA 144 HA 0.08 0.01 0.35 -0.75 4.34 4.03 1xr1A1 ALA 144 HB3 0.21 0.03 -0.04 -0.04 1.41 1.57 1xr1A1 ARG 145 H -0.03 0.50 -0.34 -0.55 8.46 8.03 1xr1A1 ARG 145 HA -0.05 0.02 0.42 -0.75 4.34 3.98 1xr1A1 ARG 145 HB2 -0.78 0.03 0.07 -0.04 1.90 1.18 1xr1A1 ARG 145 HB3 -0.26 0.12 0.15 -0.04 1.80 1.77 1xr1A1 ARG 145 HG2 -0.25 -0.11 -0.25 -0.04 1.67 1.01 1xr1A1 ARG 145 HG3 -0.43 -0.02 0.01 -0.04 1.67 1.19 1xr1A1 ARG 145 HD2 -0.34 -0.06 -0.18 -0.04 3.22 2.59 1xr1A1 ARG 145 HD3 -0.39 0.10 -0.43 -0.04 3.22 2.46 1xr1A1 SER 146 H -0.03 0.37 -0.13 -0.55 8.46 8.12 1xr1A1 SER 146 HA 0.08 0.08 0.49 -0.75 4.49 4.39 1xr1A1 SER 146 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 1xr1A1 SER 146 HB3 0.02 0.09 0.16 -0.04 3.93 4.16 1xr1A1 PHE 147 H 0.25 0.54 -0.12 -0.55 8.34 8.46 1xr1A1 PHE 147 HA 0.08 0.02 0.36 -0.75 4.62 4.32 1xr1A1 PHE 147 HB2 0.12 0.09 0.12 -0.04 3.15 3.44 1xr1A1 PHE 147 HB3 0.10 -0.05 -0.09 -0.04 3.06 2.98 1xr1A1 PHE 147 HD2 0.01 -0.06 -0.13 -0.04 7.28 7.06 1xr1A1 PHE 147 HE2 -0.35 0.03 -0.13 -0.04 7.38 6.88 1xr1A1 PHE 147 HZ -0.39 0.02 -0.16 -0.04 7.32 6.75 1xr1A1 PHE 148 H 0.49 0.71 -0.09 -0.55 8.34 8.90 1xr1A1 PHE 148 HA 0.17 -0.05 0.30 -0.75 4.62 4.28 1xr1A1 PHE 148 HB2 0.28 0.10 0.13 -0.04 3.15 3.61 1xr1A1 PHE 148 HB3 0.33 0.06 0.09 -0.04 3.06 3.50 1xr1A1 PHE 148 HD2 0.24 0.00 -0.08 -0.04 7.28 7.39 1xr1A1 PHE 148 HE2 0.06 0.03 -0.03 -0.04 7.38 7.39 1xr1A1 PHE 148 HZ -0.05 0.02 -0.13 -0.04 7.32 7.12 1xr1A1 TRP 149 H 0.47 0.51 -0.33 -0.55 7.97 8.07 1xr1A1 TRP 149 HA -0.03 -0.03 0.38 -0.75 4.62 4.18 1xr1A1 TRP 149 HB2 0.05 0.15 0.19 -0.04 3.23 3.59 1xr1A1 TRP 149 HB3 0.06 0.13 0.22 -0.04 3.23 3.61 1xr1A1 TRP 149 HD1 0.05 0.01 -0.14 -0.04 7.22 7.10 1xr1A1 TRP 149 HE1 0.03 -0.04 -0.03 -0.04 10.20 10.12 1xr1A1 TRP 149 HE3 0.05 0.01 0.06 -0.04 7.59 7.67 1xr1A1 TRP 149 HZ2 0.02 -0.05 0.00 -0.04 7.44 7.37 1xr1A1 TRP 149 HZ3 0.06 0.17 0.11 -0.04 7.13 7.42 1xr1A1 TRP 149 HH2 0.03 0.02 0.03 -0.04 7.19 7.24 1xr1A1 GLN 150 H 0.32 0.64 -0.09 -0.55 8.47 8.80 1xr1A1 GLN 150 HA 0.16 -0.05 0.39 -0.75 4.36 4.10 1xr1A1 GLN 150 HB2 0.09 0.14 0.21 -0.04 2.15 2.56 1xr1A1 GLN 150 HB3 0.04 -0.04 0.10 -0.04 2.02 2.08 1xr1A1 GLN 150 HG2 0.20 -0.09 0.10 -0.04 2.40 2.57 1xr1A1 GLN 150 HG3 0.28 0.24 0.15 -0.04 2.39 3.02 1xr1A1 GLN 150 HE21 0.16 0.32 0.10 -0.04 6.97 7.51 1xr1A1 GLN 150 HE22 0.21 0.02 -0.10 -0.04 7.69 7.78 1xr1A1 VAL 151 H 0.01 0.54 -0.17 -0.55 8.24 8.06 1xr1A1 VAL 151 HA -0.04 0.04 0.50 -0.75 4.13 3.88 1xr1A1 VAL 151 HB -0.06 -0.07 0.03 -0.04 2.12 1.98 1xr1A1 VAL 151 HG13 0.03 0.06 -0.02 -0.04 0.97 1.00 1xr1A1 VAL 151 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.65 1xr1A1 LEU 152 H -0.27 0.70 -0.07 -0.55 8.37 8.18 1xr1A1 LEU 152 HA -0.14 -0.06 0.41 -0.75 4.35 3.80 1xr1A1 LEU 152 HB2 -0.50 0.28 0.24 -0.04 1.64 1.63 1xr1A1 LEU 152 HB3 -0.33 -0.09 0.01 -0.04 1.64 1.19 1xr1A1 LEU 152 HG -0.95 0.11 0.00 -0.04 1.64 0.76 1xr1A1 LEU 152 HD13 -0.29 -0.02 -0.10 -0.04 0.93 0.48 1xr1A1 LEU 152 HD23 -0.33 -0.03 -0.00 -0.04 0.89 0.48 1xr1A1 GLU 153 H -0.24 0.63 -0.11 -0.55 8.60 8.33 1xr1A1 GLU 153 HA -0.24 0.00 0.47 -0.75 4.29 3.77 1xr1A1 GLU 153 HB2 0.12 0.18 0.16 -0.04 2.09 2.51 1xr1A1 GLU 153 HB3 0.05 -0.08 0.03 -0.04 1.99 1.95 1xr1A1 GLU 153 HG2 -0.68 0.14 0.00 -0.04 2.34 1.76 1xr1A1 GLU 153 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.28 1xr1A1 ALA 154 H 0.06 0.50 -0.16 -0.55 8.40 8.25 1xr1A1 ALA 154 HA 0.62 -0.00 0.48 -0.75 4.34 4.68 1xr1A1 ALA 154 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1xr1A1 VAL 155 H -0.05 0.89 0.05 -0.55 8.24 8.57 1xr1A1 VAL 155 HA -0.10 -0.02 0.43 -0.75 4.13 3.70 1xr1A1 VAL 155 HB -0.04 0.11 0.13 -0.04 2.12 2.28 1xr1A1 VAL 155 HG13 -0.32 -0.04 -0.04 -0.04 0.97 0.53 1xr1A1 VAL 155 HG23 -0.06 0.03 0.02 -0.04 0.95 0.90 1xr1A1 ARG 156 H -0.21 0.58 -0.28 -0.55 8.46 7.99 1xr1A1 ARG 156 HA -0.55 -0.06 0.42 -0.75 4.34 3.41 1xr1A1 ARG 156 HB2 -0.24 0.26 0.19 -0.04 1.90 2.07 1xr1A1 ARG 156 HB3 -0.24 0.11 0.12 -0.04 1.80 1.75 1xr1A1 ARG 156 HG2 -0.19 0.01 -0.04 -0.04 1.67 1.41 1xr1A1 ARG 156 HG3 -0.28 -0.08 0.08 -0.04 1.67 1.35 1xr1A1 ARG 156 HD2 -0.11 -0.10 -0.04 -0.04 3.22 2.92 1xr1A1 ARG 156 HD3 -0.12 0.02 -0.02 -0.04 3.22 3.06 1xr1A1 HIS 157 H -0.08 0.45 -0.29 -0.55 8.41 7.95 1xr1A1 HIS 157 HA -0.22 -0.00 0.46 -0.75 4.63 4.12 1xr1A1 HIS 157 HB2 -0.59 -0.02 0.17 -0.04 3.26 2.78 1xr1A1 HIS 157 HB3 0.07 0.21 0.27 -0.04 3.20 3.70 1xr1A1 HIS 157 HD2 0.17 -0.02 -0.07 -0.04 6.97 7.00 1xr1A1 HIS 157 HE1 0.06 -0.07 -0.01 -0.04 7.75 7.68 1xr1A1 CYS 158 H -0.00 0.46 -0.15 -0.55 8.50 8.26 1xr1A1 CYS 158 HA -0.09 0.05 0.36 -0.75 4.58 4.15 1xr1A1 CYS 158 HB2 -0.01 0.10 0.19 -0.04 2.97 3.20 1xr1A1 CYS 158 HB3 0.18 -0.03 -0.10 -0.04 2.97 2.99 1xr1A1 HIS 159 H -0.21 0.51 -0.05 -0.55 8.41 8.12 1xr1A1 HIS 159 HA -0.07 0.05 0.51 -0.75 4.63 4.37 1xr1A1 HIS 159 HB2 -0.25 0.11 0.14 -0.04 3.26 3.22 1xr1A1 HIS 159 HB3 -0.15 -0.09 0.06 -0.04 3.20 2.99 1xr1A1 HIS 159 HD2 -0.02 0.37 0.12 -0.04 6.97 7.39 1xr1A1 HIS 159 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 1xr1A1 ASN 160 H -0.13 0.44 -0.37 -0.55 8.53 7.93 1xr1A1 ASN 160 HA -0.07 -0.02 0.47 -0.75 4.76 4.38 1xr1A1 ASN 160 HB2 -0.18 0.18 0.28 -0.04 2.88 3.11 1xr1A1 ASN 160 HB3 -0.15 -0.03 0.04 -0.04 2.79 2.62 1xr1A1 ASN 160 HD21 -0.06 -0.07 0.05 -0.04 7.03 6.90 1xr1A1 ASN 160 HD22 -0.07 0.02 0.15 -0.04 7.74 7.80 1xr1A1 CYS 161 H -0.14 0.32 -0.53 -0.55 8.50 7.61 1xr1A1 CYS 161 HA -0.10 0.16 0.89 -0.75 4.58 4.77 1xr1A1 CYS 161 HB2 -0.20 -0.03 0.02 -0.04 2.97 2.72 1xr1A1 CYS 161 HB3 -0.13 0.08 0.08 -0.04 2.97 2.96 1xr1A1 GLY 162 H -0.04 0.37 -0.28 -0.55 8.43 7.93 1xr1A1 GLY 162 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 1xr1A1 GLY 162 HA3 -0.03 0.07 0.52 -0.51 4.01 4.06 1xr1A1 VAL 163 H 0.01 0.67 0.06 -0.55 8.24 8.43 1xr1A1 VAL 163 HA 0.03 0.16 1.05 -0.75 4.13 4.62 1xr1A1 VAL 163 HB 0.03 0.03 -0.01 -0.04 2.12 2.12 1xr1A1 VAL 163 HG13 0.08 -0.05 -0.29 -0.04 0.97 0.67 1xr1A1 VAL 163 HG23 -0.10 0.06 -0.25 -0.04 0.95 0.62 1xr1A1 LEU 164 H 0.09 0.82 0.20 -0.55 8.37 8.93 1xr1A1 LEU 164 HA 0.22 0.07 0.75 -0.75 4.35 4.64 1xr1A1 LEU 164 HB2 0.06 0.00 -0.17 -0.04 1.64 1.49 1xr1A1 LEU 164 HB3 0.03 0.06 -0.00 -0.04 1.64 1.68 1xr1A1 LEU 164 HG -0.06 -0.06 -0.03 -0.04 1.64 1.45 1xr1A1 LEU 164 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 1xr1A1 LEU 164 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1xr1A1 HIS 165 H 0.28 0.17 0.03 -0.55 8.41 8.34 1xr1A1 HIS 165 HA 0.07 0.08 0.37 -0.75 4.63 4.38 1xr1A1 HIS 165 HB2 -0.01 0.08 0.04 -0.04 3.26 3.33 1xr1A1 HIS 165 HB3 -0.02 -0.12 0.06 -0.04 3.20 3.08 1xr1A1 HIS 165 HD2 -0.90 -0.00 -0.17 -0.04 6.97 5.86 1xr1A1 HIS 165 HE1 -0.24 0.12 -0.04 -0.04 7.75 7.55 1xr1A1 ARG 166 H 0.16 0.05 -0.10 -0.55 8.46 8.02 1xr1A1 ARG 166 HA 0.08 -0.01 0.20 -0.75 4.34 3.86 1xr1A1 ARG 166 HB2 -0.01 0.42 -0.46 -0.04 1.90 1.80 1xr1A1 ARG 166 HB3 0.04 -0.09 0.05 -0.04 1.80 1.76 1xr1A1 ARG 166 HG2 0.01 -0.08 -0.07 -0.04 1.67 1.50 1xr1A1 ARG 166 HG3 -0.02 -0.15 -0.31 -0.04 1.67 1.15 1xr1A1 ARG 166 HD2 -0.04 -0.06 -0.34 -0.04 3.22 2.75 1xr1A1 ARG 166 HD3 -0.02 0.74 0.02 -0.04 3.22 3.92 1xr1A1 ASP 167 H 0.46 0.02 -0.52 -0.55 8.40 7.81 1xr1A1 ASP 167 HA 0.02 0.11 0.57 -0.75 4.63 4.58 1xr1A1 ASP 167 HB2 -0.04 0.08 -0.33 -0.04 2.71 2.38 1xr1A1 ASP 167 HB3 0.10 0.12 -0.01 -0.04 2.70 2.87 1xr1A1 ILE 168 H -0.03 0.07 -0.06 -0.55 8.25 7.68 1xr1A1 ILE 168 HA -0.37 0.11 0.45 -0.75 4.18 3.62 1xr1A1 ILE 168 HB 0.00 0.02 0.00 -0.04 1.89 1.88 1xr1A1 ILE 168 HG12 -0.33 0.07 -0.02 -0.04 1.49 1.17 1xr1A1 ILE 168 HG13 -0.11 -0.22 0.02 -0.04 1.21 0.86 1xr1A1 ILE 168 HG23 -0.06 0.02 -0.17 -0.04 0.93 0.68 1xr1A1 ILE 168 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 1xr1A1 LYS 169 H -0.18 0.32 0.17 -0.55 8.42 8.17 1xr1A1 LYS 169 HA -0.13 0.11 0.37 -0.75 4.32 3.92 1xr1A1 LYS 169 HB2 -0.45 -0.08 0.03 -0.04 1.87 1.32 1xr1A1 LYS 169 HB3 -1.27 0.24 -0.06 -0.04 1.79 0.66 1xr1A1 LYS 169 HG2 -0.25 0.37 -0.30 -0.04 1.46 1.23 1xr1A1 LYS 169 HG3 -0.18 -0.34 -0.09 -0.04 1.46 0.81 1xr1A1 LYS 169 HD2 -0.34 -0.00 -0.13 -0.04 1.69 1.18 1xr1A1 LYS 169 HD3 -0.16 0.05 -0.08 -0.04 1.68 1.45 1xr1A1 LYS 169 HE2 -0.13 -0.12 -0.06 -0.04 2.99 2.64 1xr1A1 LYS 169 HE3 -0.24 0.03 -0.06 -0.04 2.99 2.68 1xr1A1 ASP 170 H 0.16 0.24 0.05 -0.55 8.40 8.29 1xr1A1 ASP 170 HA 0.08 0.10 0.28 -0.75 4.63 4.35 1xr1A1 ASP 170 HB2 0.19 -0.04 -0.27 -0.04 2.71 2.56 1xr1A1 ASP 170 HB3 0.18 0.12 -0.03 -0.04 2.70 2.92 1xr1A1 GLU 171 H 0.02 0.06 -0.38 -0.55 8.60 7.76 1xr1A1 GLU 171 HA 0.04 -0.01 0.46 -0.75 4.29 4.02 1xr1A1 GLU 171 HB2 -0.10 0.01 -0.02 -0.04 2.09 1.94 1xr1A1 GLU 171 HB3 -0.11 0.08 -0.00 -0.04 1.99 1.91 1xr1A1 GLU 171 HG2 -0.35 0.00 -0.00 -0.04 2.34 1.95 1xr1A1 GLU 171 HG3 -0.05 -0.08 -0.01 -0.04 2.34 2.16 1xr1A1 ASN 172 H -0.08 0.24 -0.18 -0.55 8.53 7.96 1xr1A1 ASN 172 HA -0.05 0.14 0.68 -0.75 4.76 4.78 1xr1A1 ASN 172 HB2 -0.13 -0.02 0.22 -0.04 2.88 2.91 1xr1A1 ASN 172 HB3 -0.08 0.08 0.29 -0.04 2.79 3.03 1xr1A1 ASN 172 HD21 -0.05 -0.13 0.02 -0.04 7.03 6.83 1xr1A1 ASN 172 HD22 -0.04 0.64 0.18 -0.04 7.74 8.48 1xr1A1 ILE 173 H -0.03 0.33 -0.44 -0.55 8.25 7.56 1xr1A1 ILE 173 HA -0.07 0.28 0.98 -0.75 4.18 4.61 1xr1A1 ILE 173 HB -0.09 0.02 -0.04 -0.04 1.89 1.75 1xr1A1 ILE 173 HG12 -0.07 -0.14 -0.12 -0.04 1.49 1.12 1xr1A1 ILE 173 HG13 -0.14 0.15 -0.41 -0.04 1.21 0.78 1xr1A1 ILE 173 HG23 -0.05 -0.01 -0.25 -0.04 0.93 0.58 1xr1A1 ILE 173 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 1xr1A1 LEU 174 H -0.07 0.77 0.32 -0.55 8.37 8.84 1xr1A1 LEU 174 HA -0.05 0.12 0.92 -0.75 4.35 4.59 1xr1A1 LEU 174 HB2 -0.05 0.00 0.01 -0.04 1.64 1.56 1xr1A1 LEU 174 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 1xr1A1 LEU 174 HG -0.03 0.03 -0.17 -0.04 1.64 1.43 1xr1A1 LEU 174 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 1xr1A1 LEU 174 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 1xr1A1 ILE 175 H -0.07 0.30 0.15 -0.55 8.25 8.07 1xr1A1 ILE 175 HA -0.21 0.24 0.94 -0.75 4.18 4.40 1xr1A1 ILE 175 HB -0.13 0.04 0.11 -0.04 1.89 1.87 1xr1A1 ILE 175 HG12 -0.55 0.00 -0.29 -0.04 1.49 0.61 1xr1A1 ILE 175 HG13 -0.22 -0.06 -0.29 -0.04 1.21 0.59 1xr1A1 ILE 175 HG23 -0.23 -0.01 -0.42 -0.04 0.93 0.23 1xr1A1 ILE 175 HD13 -0.50 0.00 -0.20 -0.04 0.88 0.14 1xr1A1 ASP 176 H -0.09 0.77 0.14 -0.55 8.40 8.67 1xr1A1 ASP 176 HA -0.03 0.22 0.67 -0.75 4.63 4.75 1xr1A1 ASP 176 HB2 -0.04 0.09 0.10 -0.04 2.71 2.82 1xr1A1 ASP 176 HB3 -0.04 -0.07 0.27 -0.04 2.70 2.82 1xr1A1 LEU 177 H -0.01 0.48 0.05 -0.55 8.37 8.34 1xr1A1 LEU 177 HA 0.03 0.04 0.21 -0.75 4.35 3.87 1xr1A1 LEU 177 HB2 0.01 -0.00 -0.08 -0.04 1.64 1.52 1xr1A1 LEU 177 HB3 0.03 0.08 -0.07 -0.04 1.64 1.64 1xr1A1 LEU 177 HG 0.01 0.10 -0.15 -0.04 1.64 1.56 1xr1A1 LEU 177 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 1xr1A1 LEU 177 HD23 0.08 0.00 -0.13 -0.04 0.89 0.80 1xr1A1 ASN 178 H 0.01 0.07 -0.33 -0.55 8.53 7.74 1xr1A1 ASN 178 HA -0.01 0.19 0.59 -0.75 4.76 4.77 1xr1A1 ASN 178 HB2 0.02 -0.05 0.06 -0.04 2.88 2.87 1xr1A1 ASN 178 HB3 0.04 0.01 -0.03 -0.04 2.79 2.77 1xr1A1 ASN 178 HD21 -0.02 0.01 0.10 -0.04 7.03 7.09 1xr1A1 ASN 178 HD22 -0.00 0.03 0.09 -0.04 7.74 7.82 1xr1A1 ARG 179 H 0.03 0.04 -0.08 -0.55 8.46 7.89 1xr1A1 ARG 179 HA 0.06 0.16 0.63 -0.75 4.34 4.44 1xr1A1 ARG 179 HB2 0.01 -0.02 0.08 -0.04 1.90 1.92 1xr1A1 ARG 179 HB3 0.01 -0.01 -0.05 -0.04 1.80 1.71 1xr1A1 ARG 179 HG2 0.00 0.01 -0.00 -0.04 1.67 1.65 1xr1A1 ARG 179 HG3 0.03 0.03 -0.01 -0.04 1.67 1.67 1xr1A1 ARG 179 HD2 0.03 0.02 -0.10 -0.04 3.22 3.13 1xr1A1 ARG 179 HD3 0.01 -0.06 0.00 -0.04 3.22 3.14 1xr1A1 GLY 180 H 0.05 0.46 -0.18 -0.55 8.43 8.21 1xr1A1 GLY 180 HA2 0.08 0.03 0.14 -0.51 4.01 3.76 1xr1A1 GLY 180 HA3 0.11 0.10 0.42 -0.51 4.01 4.13 1xr1A1 GLU 181 H -0.02 0.15 -0.08 -0.55 8.60 8.11 1xr1A1 GLU 181 HA -0.03 0.18 0.88 -0.75 4.29 4.56 1xr1A1 GLU 181 HB2 -0.06 -0.07 0.02 -0.04 2.09 1.94 1xr1A1 GLU 181 HB3 -0.08 0.13 -0.08 -0.04 1.99 1.93 1xr1A1 GLU 181 HG2 -0.00 0.05 -0.23 -0.04 2.34 2.12 1xr1A1 GLU 181 HG3 -0.00 -0.13 -0.33 -0.04 2.34 1.83 1xr1A1 LEU 182 H -0.12 0.14 0.13 -0.55 8.37 7.97 1xr1A1 LEU 182 HA -0.21 0.32 0.85 -0.75 4.35 4.56 1xr1A1 LEU 182 HB2 -0.15 -0.03 0.04 -0.04 1.64 1.46 1xr1A1 LEU 182 HB3 -0.21 -0.00 -0.03 -0.04 1.64 1.35 1xr1A1 LEU 182 HG -0.46 -0.01 -0.05 -0.04 1.64 1.09 1xr1A1 LEU 182 HD13 -0.36 0.01 -0.04 -0.04 0.93 0.50 1xr1A1 LEU 182 HD23 -0.97 -0.01 -0.23 -0.04 0.89 -0.36 1xr1A1 LYS 183 H -0.11 0.54 0.31 -0.55 8.42 8.60 1xr1A1 LYS 183 HA -0.10 0.44 0.88 -0.75 4.32 4.80 1xr1A1 LYS 183 HB2 -0.06 -0.14 0.03 -0.04 1.87 1.66 1xr1A1 LYS 183 HB3 -0.04 -0.03 -0.14 -0.04 1.79 1.54 1xr1A1 LYS 183 HG2 -0.09 -0.01 -0.39 -0.04 1.46 0.93 1xr1A1 LYS 183 HG3 -0.06 -0.08 -0.16 -0.04 1.46 1.13 1xr1A1 LYS 183 HD2 -0.08 -0.11 -0.37 -0.04 1.69 1.09 1xr1A1 LYS 183 HD3 -0.14 0.45 -0.16 -0.04 1.68 1.80 1xr1A1 LYS 183 HE2 -0.10 -0.08 -0.12 -0.04 2.99 2.66 1xr1A1 LYS 183 HE3 -0.06 -0.11 -0.12 -0.04 2.99 2.66 1xr1A1 LEU 184 H -0.02 0.66 0.47 -0.55 8.37 8.92 1xr1A1 LEU 184 HA -0.07 0.13 0.74 -0.75 4.35 4.39 1xr1A1 LEU 184 HB2 -0.02 0.03 0.12 -0.04 1.64 1.72 1xr1A1 LEU 184 HB3 0.10 -0.05 0.13 -0.04 1.64 1.78 1xr1A1 LEU 184 HG -0.15 0.05 -0.12 -0.04 1.64 1.38 1xr1A1 LEU 184 HD13 -0.35 0.02 0.03 -0.04 0.93 0.59 1xr1A1 LEU 184 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.73 1xr1A1 ILE 185 H -0.05 0.71 0.36 -0.55 8.25 8.72 1xr1A1 ILE 185 HA 0.08 0.16 0.82 -0.75 4.18 4.49 1xr1A1 ILE 185 HB 0.02 -0.17 0.09 -0.04 1.89 1.78 1xr1A1 ILE 185 HG12 -0.03 0.05 -0.29 -0.04 1.49 1.18 1xr1A1 ILE 185 HG13 -0.03 0.01 -0.33 -0.04 1.21 0.82 1xr1A1 ILE 185 HG23 0.01 0.03 -0.29 -0.04 0.93 0.64 1xr1A1 ILE 185 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 1xr1A1 ASP 186 H 0.03 0.11 0.07 -0.55 8.40 8.06 1xr1A1 ASP 186 HA -0.03 -0.06 0.39 -0.75 4.63 4.18 1xr1A1 ASP 186 HB2 -0.04 0.02 -0.11 -0.04 2.71 2.54 1xr1A1 ASP 186 HB3 -0.06 0.21 0.19 -0.04 2.70 3.00 1xr1A1 PHE 187 H 0.12 0.14 0.03 -0.55 8.34 8.07 1xr1A1 PHE 187 HA -0.49 0.28 0.72 -0.75 4.62 4.38 1xr1A1 PHE 187 HB2 -0.14 0.02 0.04 -0.04 3.15 3.03 1xr1A1 PHE 187 HB3 -0.18 -0.01 0.12 -0.04 3.06 2.95 1xr1A1 PHE 187 HD2 -0.11 -0.07 -0.15 -0.04 7.28 6.92 1xr1A1 PHE 187 HE2 0.06 0.05 -0.19 -0.04 7.38 7.25 1xr1A1 PHE 187 HZ 0.12 0.04 -0.17 -0.04 7.32 7.27 1xr1A1 GLY 188 H -0.11 0.08 -0.42 -0.55 8.43 7.44 1xr1A1 GLY 188 HA2 -0.10 -0.01 0.28 -0.51 4.01 3.67 1xr1A1 GLY 188 HA3 -0.10 0.05 0.26 -0.51 4.01 3.71 1xr1A1 SER 189 H -0.17 0.07 -0.60 -0.55 8.46 7.21 1xr1A1 SER 189 HA -0.12 0.14 0.81 -0.75 4.49 4.56 1xr1A1 SER 189 HB2 -0.15 0.01 -0.16 -0.04 3.95 3.62 1xr1A1 SER 189 HB3 -0.19 -0.08 -0.08 -0.04 3.93 3.54 1xr1A1 GLY 190 H -0.11 0.19 -0.21 -0.55 8.43 7.75 1xr1A1 GLY 190 HA2 -0.04 0.27 0.37 -0.51 4.01 4.11 1xr1A1 GLY 190 HA3 0.01 -0.10 0.37 -0.51 4.01 3.78 1xr1A1 ALA 191 H 0.05 0.24 0.18 -0.55 8.40 8.33 1xr1A1 ALA 191 HA 0.03 -0.04 0.34 -0.75 4.34 3.92 1xr1A1 ALA 191 HB3 0.10 0.07 -0.01 -0.04 1.41 1.53 1xr1A1 LEU 192 H 0.04 0.09 0.13 -0.55 8.37 8.09 1xr1A1 LEU 192 HA 0.02 0.25 0.62 -0.75 4.35 4.48 1xr1A1 LEU 192 HB2 0.02 -0.09 0.16 -0.04 1.64 1.69 1xr1A1 LEU 192 HB3 0.01 0.07 -0.06 -0.04 1.64 1.62 1xr1A1 LEU 192 HG -0.02 0.08 0.07 -0.04 1.64 1.73 1xr1A1 LEU 192 HD13 -0.03 0.03 0.01 -0.04 0.93 0.89 1xr1A1 LEU 192 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 1xr1A1 LEU 193 H 0.03 0.69 0.08 -0.55 8.37 8.63 1xr1A1 LEU 193 HA 0.14 -0.01 0.44 -0.75 4.35 4.16 1xr1A1 LEU 193 HB2 0.01 -0.02 -0.37 -0.04 1.64 1.22 1xr1A1 LEU 193 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.60 1xr1A1 LEU 193 HG -0.02 0.01 -0.30 -0.04 1.64 1.29 1xr1A1 LEU 193 HD13 -0.13 -0.03 -0.04 -0.04 0.93 0.69 1xr1A1 LEU 193 HD23 -0.08 -0.00 0.02 -0.04 0.89 0.78 1xr1A1 LYS 194 H 0.17 0.17 0.24 -0.55 8.42 8.44 1xr1A1 LYS 194 HA -0.03 0.20 0.87 -0.75 4.32 4.61 1xr1A1 LYS 194 HB2 -0.13 -0.09 0.14 -0.04 1.87 1.74 1xr1A1 LYS 194 HB3 -0.13 0.09 -0.07 -0.04 1.79 1.64 1xr1A1 LYS 194 HG2 -0.74 -0.04 0.06 -0.04 1.46 0.71 1xr1A1 LYS 194 HG3 -0.31 0.04 -0.25 -0.04 1.46 0.90 1xr1A1 LYS 194 HD2 -0.72 0.41 -0.18 -0.04 1.69 1.16 1xr1A1 LYS 194 HD3 -0.31 -0.15 -0.02 -0.04 1.68 1.16 1xr1A1 LYS 194 HE2 -0.28 -0.03 0.00 -0.04 2.99 2.64 1xr1A1 LYS 194 HE3 -0.91 -0.02 0.02 -0.04 2.99 2.04 1xr1A1 ASP 195 H -0.03 0.15 0.17 -0.55 8.40 8.14 1xr1A1 ASP 195 HA 0.05 0.15 0.86 -0.75 4.63 4.93 1xr1A1 ASP 195 HB2 -0.00 0.01 0.09 -0.04 2.71 2.76 1xr1A1 ASP 195 HB3 0.01 0.00 0.14 -0.04 2.70 2.81 1xr1A1 THR 196 H -0.09 0.01 -0.05 -0.55 8.28 7.60 1xr1A1 THR 196 HA 0.08 0.16 0.79 -0.75 4.39 4.67 1xr1A1 THR 196 HB -0.06 -0.02 0.13 -0.04 4.32 4.33 1xr1A1 THR 196 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1xr1A1 VAL 197 H -0.09 0.06 0.12 -0.55 8.24 7.78 1xr1A1 VAL 197 HA -0.71 0.11 0.34 -0.75 4.13 3.11 1xr1A1 VAL 197 HB -0.23 0.04 0.04 -0.04 2.12 1.94 1xr1A1 VAL 197 HG13 -0.26 -0.01 -0.01 -0.04 0.97 0.66 1xr1A1 VAL 197 HG23 -0.10 -0.01 -0.08 -0.04 0.95 0.72 1xr1A1 TYR 198 H -0.34 0.45 0.38 -0.55 8.29 8.24 1xr1A1 TYR 198 HA -0.21 0.11 0.87 -0.75 4.56 4.58 1xr1A1 TYR 198 HB2 -1.53 -0.02 0.13 -0.04 3.06 1.59 1xr1A1 TYR 198 HB3 -0.64 0.11 0.05 -0.04 2.98 2.46 1xr1A1 TYR 198 HD2 -0.23 -0.01 0.03 -0.04 7.15 6.90 1xr1A1 TYR 198 HE2 -0.03 -0.04 0.06 -0.04 6.85 6.79 1xr1A1 THR 199 H 0.05 0.13 0.17 -0.55 8.28 8.07 1xr1A1 THR 199 HA 0.29 0.42 1.12 -0.75 4.39 5.47 1xr1A1 THR 199 HB 0.15 0.04 0.19 -0.04 4.32 4.66 1xr1A1 THR 199 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 1xr1A1 ASP 200 H 0.18 0.06 0.05 -0.55 8.40 8.14 1xr1A1 ASP 200 HA 0.37 0.25 0.89 -0.75 4.63 5.39 1xr1A1 ASP 200 HB2 0.11 0.00 0.04 -0.04 2.71 2.83 1xr1A1 ASP 200 HB3 0.14 0.01 -0.06 -0.04 2.70 2.75 1xr1A1 PHE 201 H 0.01 0.26 0.02 -0.55 8.34 8.07 1xr1A1 PHE 201 HA -0.31 0.11 0.54 -0.75 4.62 4.22 1xr1A1 PHE 201 HB2 -1.28 0.09 -0.20 -0.04 3.15 1.72 1xr1A1 PHE 201 HB3 -2.48 0.02 -0.04 -0.04 3.06 0.51 1xr1A1 PHE 201 HD2 -0.63 0.05 -0.05 -0.04 7.28 6.61 1xr1A1 PHE 201 HE2 -0.18 0.13 -0.18 -0.04 7.38 7.10 1xr1A1 PHE 201 HZ -0.12 0.11 -0.39 -0.04 7.32 6.88 1xr1A1 ASP 202 H -0.41 0.26 0.01 -0.55 8.40 7.72 1xr1A1 ASP 202 HA -0.34 0.23 0.94 -0.75 4.63 4.70 1xr1A1 ASP 202 HB2 -0.13 -0.04 -0.01 -0.04 2.71 2.50 1xr1A1 ASP 202 HB3 -0.19 0.05 0.18 -0.04 2.70 2.70 1xr1A1 GLY 203 H -2.26 0.10 -0.30 -0.55 8.43 5.43 1xr1A1 GLY 203 HA2 -0.36 0.19 0.83 -0.51 4.01 4.17 1xr1A1 GLY 203 HA3 -0.59 0.20 0.30 -0.51 4.01 3.41 1xr1A1 THR 204 H -0.05 0.16 0.07 -0.55 8.28 7.91 1xr1A1 THR 204 HA 0.04 0.03 0.40 -0.75 4.39 4.10 1xr1A1 THR 204 HB 0.01 0.04 0.07 -0.04 4.32 4.40 1xr1A1 THR 204 HG23 0.24 -0.04 -0.17 -0.04 1.22 1.21 1xr1A1 ARG 205 H 0.15 0.18 0.21 -0.55 8.46 8.44 1xr1A1 ARG 205 HA 0.39 0.11 0.32 -0.75 4.34 4.40 1xr1A1 ARG 205 HB2 0.18 0.07 0.16 -0.04 1.90 2.27 1xr1A1 ARG 205 HB3 0.17 -0.12 0.17 -0.04 1.80 1.98 1xr1A1 ARG 205 HG2 0.15 -0.00 -0.02 -0.04 1.67 1.75 1xr1A1 ARG 205 HG3 0.18 0.02 -0.28 -0.04 1.67 1.55 1xr1A1 ARG 205 HD2 0.35 0.01 -0.01 -0.04 3.22 3.53 1xr1A1 ARG 205 HD3 0.24 0.03 0.02 -0.04 3.22 3.46 1xr1A1 VAL 206 H 0.20 0.09 -0.07 -0.55 8.24 7.91 1xr1A1 VAL 206 HA 0.17 0.04 0.17 -0.75 4.13 3.76 1xr1A1 VAL 206 HB 0.05 0.13 0.05 -0.04 2.12 2.31 1xr1A1 VAL 206 HG13 0.10 -0.02 0.03 -0.04 0.97 1.04 1xr1A1 VAL 206 HG23 0.28 -0.02 -0.13 -0.04 0.95 1.03 1xr1A1 TYR 207 H 0.41 0.28 -0.91 -0.55 8.29 7.52 1xr1A1 TYR 207 HA 0.26 0.14 0.79 -0.75 4.56 5.00 1xr1A1 TYR 207 HB2 0.16 0.07 -0.01 -0.04 3.06 3.25 1xr1A1 TYR 207 HB3 0.16 -0.05 0.05 -0.04 2.98 3.09 1xr1A1 TYR 207 HD2 0.09 -0.05 -0.07 -0.04 7.15 7.08 1xr1A1 TYR 207 HE2 0.06 -0.05 -0.05 -0.04 6.85 6.77 1xr1A1 SER 208 H 0.23 0.76 0.13 -0.55 8.46 9.03 1xr1A1 SER 208 HA -0.38 -0.00 0.45 -0.75 4.49 3.81 1xr1A1 SER 208 HB2 -0.50 -0.09 0.02 -0.04 3.95 3.34 1xr1A1 SER 208 HB3 -0.20 -0.05 0.02 -0.04 3.93 3.65 1xr1A1 PRO 209 HA -2.33 0.30 0.53 -0.51 4.44 2.44 1xr1A1 PRO 209 HB2 -0.54 -0.02 0.14 -0.04 2.28 1.81 1xr1A1 PRO 209 HB3 -0.60 0.14 0.17 -0.04 2.02 1.70 1xr1A1 PRO 209 HG2 -0.27 -0.28 0.06 -0.04 2.03 1.49 1xr1A1 PRO 209 HG3 -0.29 -0.00 0.10 -0.04 2.03 1.80 1xr1A1 PRO 209 HD2 -0.73 0.03 0.18 -0.04 3.68 3.13 1xr1A1 PRO 209 HD3 -0.44 0.21 0.20 -0.04 3.65 3.58 1xr1A1 PRO 210 HA -0.37 0.02 0.35 -0.51 4.44 3.93 1xr1A1 PRO 210 HB2 -0.25 -0.01 0.01 -0.04 2.28 1.99 1xr1A1 PRO 210 HB3 -0.33 0.20 0.05 -0.04 2.02 1.90 1xr1A1 PRO 210 HG2 -0.34 0.09 0.18 -0.04 2.03 1.91 1xr1A1 PRO 210 HG3 -0.34 0.15 0.10 -0.04 2.03 1.90 1xr1A1 PRO 210 HD2 -1.80 0.11 0.24 -0.04 3.68 2.19 1xr1A1 PRO 210 HD3 -2.18 0.25 0.13 -0.04 3.65 1.80 1xr1A1 GLU 211 H -0.24 0.16 -0.22 -0.55 8.60 7.75 1xr1A1 GLU 211 HA 0.02 0.07 0.38 -0.75 4.29 4.02 1xr1A1 GLU 211 HB2 0.12 -0.05 0.11 -0.04 2.09 2.22 1xr1A1 GLU 211 HB3 0.20 0.11 0.13 -0.04 1.99 2.39 1xr1A1 GLU 211 HG2 0.12 -0.07 0.10 -0.04 2.34 2.46 1xr1A1 GLU 211 HG3 0.04 0.07 0.11 -0.04 2.34 2.52 1xr1A1 TRP 212 H 0.01 0.16 -0.26 -0.55 7.97 7.34 1xr1A1 TRP 212 HA 0.00 -0.06 0.35 -0.75 4.62 4.16 1xr1A1 TRP 212 HB2 -0.33 -0.04 -0.06 -0.04 3.23 2.76 1xr1A1 TRP 212 HB3 -0.37 0.16 0.05 -0.04 3.23 3.03 1xr1A1 TRP 212 HD1 -0.11 0.02 -0.15 -0.04 7.22 6.93 1xr1A1 TRP 212 HE1 0.32 0.00 -0.08 -0.04 10.20 10.40 1xr1A1 TRP 212 HE3 0.33 -0.07 -0.51 -0.04 7.59 7.31 1xr1A1 TRP 212 HZ2 0.25 0.04 0.01 -0.04 7.44 7.69 1xr1A1 TRP 212 HZ3 0.27 0.28 -0.49 -0.04 7.13 7.15 1xr1A1 TRP 212 HH2 0.17 0.04 -0.01 -0.04 7.19 7.35 1xr1A1 ILE 213 H -0.13 0.42 -0.14 -0.55 8.25 7.84 1xr1A1 ILE 213 HA -0.44 0.01 0.28 -0.75 4.18 3.27 1xr1A1 ILE 213 HB -0.26 0.08 0.02 -0.04 1.89 1.69 1xr1A1 ILE 213 HG12 -0.06 0.16 -0.11 -0.04 1.49 1.44 1xr1A1 ILE 213 HG13 -0.09 -0.01 -0.15 -0.04 1.21 0.92 1xr1A1 ILE 213 HG23 -0.17 -0.02 -0.10 -0.04 0.93 0.60 1xr1A1 ILE 213 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 1xr1A1 ARG 214 H -0.47 0.54 -0.28 -0.55 8.46 7.70 1xr1A1 ARG 214 HA -0.48 0.09 0.69 -0.75 4.34 3.88 1xr1A1 ARG 214 HB2 -1.07 0.11 0.10 -0.04 1.90 1.00 1xr1A1 ARG 214 HB3 -1.18 -0.07 0.03 -0.04 1.80 0.54 1xr1A1 ARG 214 HG2 -0.34 -0.06 -0.00 -0.04 1.67 1.22 1xr1A1 ARG 214 HG3 -0.37 -0.04 -0.02 -0.04 1.67 1.20 1xr1A1 ARG 214 HD2 -0.21 -0.02 0.01 -0.04 3.22 2.96 1xr1A1 ARG 214 HD3 -0.31 0.03 -0.05 -0.04 3.22 2.85 1xr1A1 TYR 215 H -0.43 0.46 0.02 -0.55 8.29 7.79 1xr1A1 TYR 215 HA -0.18 0.18 0.97 -0.75 4.56 4.77 1xr1A1 TYR 215 HB2 -0.04 0.01 0.05 -0.04 3.06 3.05 1xr1A1 TYR 215 HB3 -0.04 -0.06 0.12 -0.04 2.98 2.95 1xr1A1 TYR 215 HD2 -0.06 0.05 0.00 -0.04 7.15 7.11 1xr1A1 TYR 215 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.69 1xr1A1 HIS 216 H -0.54 0.65 0.27 -0.55 8.41 8.24 1xr1A1 HIS 216 HA -1.24 -0.01 0.36 -0.75 4.63 2.98 1xr1A1 HIS 216 HB2 -0.17 0.24 0.00 -0.04 3.26 3.29 1xr1A1 HIS 216 HB3 -0.31 -0.02 0.25 -0.04 3.20 3.08 1xr1A1 HIS 216 HD2 -0.18 -0.01 -0.15 -0.04 6.97 6.59 1xr1A1 HIS 216 HE1 -0.41 -0.07 -0.03 -0.04 7.75 7.20 1xr1A1 ARG 217 H 0.27 0.23 -0.25 -0.55 8.46 8.16 1xr1A1 ARG 217 HA 0.31 0.42 0.85 -0.75 4.34 5.17 1xr1A1 ARG 217 HB2 0.05 -0.10 -0.02 -0.04 1.90 1.79 1xr1A1 ARG 217 HB3 0.13 0.12 -0.18 -0.04 1.80 1.83 1xr1A1 ARG 217 HG2 0.20 0.03 -0.19 -0.04 1.67 1.67 1xr1A1 ARG 217 HG3 0.16 -0.08 -0.15 -0.04 1.67 1.56 1xr1A1 ARG 217 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 1xr1A1 ARG 217 HD3 0.03 0.06 -0.07 -0.04 3.22 3.20 1xr1A1 TYR 218 H -0.16 0.46 0.31 -0.55 8.29 8.35 1xr1A1 TYR 218 HA 0.09 0.11 0.54 -0.75 4.56 4.54 1xr1A1 TYR 218 HB2 0.01 -0.06 0.09 -0.04 3.06 3.06 1xr1A1 TYR 218 HB3 0.07 0.04 -0.24 -0.04 2.98 2.82 1xr1A1 TYR 218 HD2 0.09 -0.02 -0.43 -0.04 7.15 6.75 1xr1A1 TYR 218 HE2 -0.45 0.04 -0.26 -0.04 6.85 6.14 1xr1A1 HIS 219 H 0.32 0.20 0.14 -0.55 8.41 8.52 1xr1A1 HIS 219 HA 0.17 0.26 0.90 -0.75 4.63 5.21 1xr1A1 HIS 219 HB2 0.11 -0.04 0.09 -0.04 3.26 3.38 1xr1A1 HIS 219 HB3 0.10 0.01 -0.02 -0.04 3.20 3.25 1xr1A1 HIS 219 HD2 0.07 -0.02 -0.15 -0.04 6.97 6.83 1xr1A1 HIS 219 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 1xr1A1 GLY 220 H 0.40 0.33 0.09 -0.55 8.43 8.70 1xr1A1 GLY 220 HA2 0.00 0.07 0.32 -0.51 4.01 3.90 1xr1A1 GLY 220 HA3 0.10 0.14 0.37 -0.51 4.01 4.10 1xr1A1 ARG 221 H 0.08 0.19 -0.02 -0.55 8.46 8.15 1xr1A1 ARG 221 HA 0.16 0.06 0.41 -0.75 4.34 4.23 1xr1A1 ARG 221 HB2 0.10 0.01 0.07 -0.04 1.90 2.04 1xr1A1 ARG 221 HB3 0.21 0.03 0.03 -0.04 1.80 2.03 1xr1A1 ARG 221 HG2 -0.20 0.03 0.05 -0.04 1.67 1.50 1xr1A1 ARG 221 HG3 -0.11 -0.04 0.07 -0.04 1.67 1.55 1xr1A1 ARG 221 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1xr1A1 ARG 221 HD3 0.04 -0.02 0.02 -0.04 3.22 3.21 1xr1A1 SER 222 H 0.17 0.11 -0.19 -0.55 8.46 8.00 1xr1A1 SER 222 HA 0.11 0.19 0.57 -0.75 4.49 4.61 1xr1A1 SER 222 HB2 0.12 0.09 0.09 -0.04 3.95 4.21 1xr1A1 SER 222 HB3 0.10 0.06 0.03 -0.04 3.93 4.08 1xr1A1 ALA 223 H 0.18 0.53 -0.04 -0.55 8.40 8.52 1xr1A1 ALA 223 HA 0.07 0.10 0.58 -0.75 4.34 4.33 1xr1A1 ALA 223 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 1xr1A1 ALA 224 H 0.16 0.66 0.01 -0.55 8.40 8.68 1xr1A1 ALA 224 HA 0.15 -0.06 0.36 -0.75 4.34 4.04 1xr1A1 ALA 224 HB3 0.35 0.02 0.10 -0.04 1.41 1.83 1xr1A1 VAL 225 H 0.13 0.33 -0.39 -0.55 8.24 7.76 1xr1A1 VAL 225 HA -0.17 -0.04 0.44 -0.75 4.13 3.61 1xr1A1 VAL 225 HB 0.00 0.09 0.19 -0.04 2.12 2.37 1xr1A1 VAL 225 HG13 -0.15 0.05 -0.05 -0.04 0.97 0.78 1xr1A1 VAL 225 HG23 -0.39 0.05 0.04 -0.04 0.95 0.61 1xr1A1 TRP 226 H 0.26 0.34 -0.24 -0.55 7.97 7.78 1xr1A1 TRP 226 HA -0.00 0.30 0.49 -0.75 4.62 4.66 1xr1A1 TRP 226 HB2 0.01 0.07 0.21 -0.04 3.23 3.47 1xr1A1 TRP 226 HB3 -0.01 0.07 0.27 -0.04 3.23 3.52 1xr1A1 TRP 226 HD1 0.01 0.24 -0.42 -0.04 7.22 7.01 1xr1A1 TRP 226 HE1 0.05 0.06 -0.34 -0.04 10.20 9.92 1xr1A1 TRP 226 HE3 0.03 0.15 0.00 -0.04 7.59 7.73 1xr1A1 TRP 226 HZ2 0.12 -0.07 -0.03 -0.04 7.44 7.41 1xr1A1 TRP 226 HZ3 0.04 0.19 -0.32 -0.04 7.13 6.99 1xr1A1 TRP 226 HH2 -0.06 0.07 0.04 -0.04 7.19 7.20 1xr1A1 SER 227 H 0.27 0.42 -0.06 -0.55 8.46 8.55 1xr1A1 SER 227 HA 0.27 0.11 0.52 -0.75 4.49 4.64 1xr1A1 SER 227 HB2 0.27 0.02 0.06 -0.04 3.95 4.25 1xr1A1 SER 227 HB3 0.26 0.10 0.08 -0.04 3.93 4.32 1xr1A1 LEU 228 H 0.09 0.52 -0.29 -0.55 8.37 8.14 1xr1A1 LEU 228 HA 0.19 -0.09 0.31 -0.75 4.35 4.00 1xr1A1 LEU 228 HB2 -0.01 0.16 0.21 -0.04 1.64 1.97 1xr1A1 LEU 228 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.73 1xr1A1 LEU 228 HG -0.19 -0.03 -0.02 -0.04 1.64 1.36 1xr1A1 LEU 228 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 1xr1A1 LEU 228 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.69 1xr1A1 GLY 229 H -0.10 0.44 -0.46 -0.55 8.43 7.76 1xr1A1 GLY 229 HA2 -0.16 -0.05 0.40 -0.51 4.01 3.69 1xr1A1 GLY 229 HA3 -0.30 0.16 0.20 -0.51 4.01 3.56 1xr1A1 ILE 230 H -0.31 0.49 -0.09 -0.55 8.25 7.79 1xr1A1 ILE 230 HA -0.43 0.02 0.45 -0.75 4.18 3.47 1xr1A1 ILE 230 HB -0.24 0.06 0.21 -0.04 1.89 1.88 1xr1A1 ILE 230 HG12 -0.55 0.28 0.13 -0.04 1.49 1.31 1xr1A1 ILE 230 HG13 -0.16 0.03 0.12 -0.04 1.21 1.16 1xr1A1 ILE 230 HG23 -0.72 -0.04 -0.06 -0.04 0.93 0.07 1xr1A1 ILE 230 HD13 -0.42 -0.03 0.02 -0.04 0.88 0.41 1xr1A1 LEU 231 H 0.07 0.69 -0.08 -0.55 8.37 8.50 1xr1A1 LEU 231 HA 0.17 -0.10 0.25 -0.75 4.35 3.91 1xr1A1 LEU 231 HB2 0.25 -0.01 -0.05 -0.04 1.64 1.78 1xr1A1 LEU 231 HB3 0.23 0.17 0.06 -0.04 1.64 2.06 1xr1A1 LEU 231 HG 0.23 0.04 -0.37 -0.04 1.64 1.50 1xr1A1 LEU 231 HD13 0.17 -0.04 -0.15 -0.04 0.93 0.86 1xr1A1 LEU 231 HD23 0.21 -0.00 -0.16 -0.04 0.89 0.89 1xr1A1 LEU 232 H -0.07 0.66 -0.20 -0.55 8.37 8.21 1xr1A1 LEU 232 HA -0.27 -0.04 0.33 -0.75 4.35 3.62 1xr1A1 LEU 232 HB2 -0.57 0.24 0.14 -0.04 1.64 1.41 1xr1A1 LEU 232 HB3 -0.38 0.04 0.02 -0.04 1.64 1.28 1xr1A1 LEU 232 HG -2.10 -0.01 -0.02 -0.04 1.64 -0.54 1xr1A1 LEU 232 HD13 -0.62 -0.00 -0.09 -0.04 0.93 0.17 1xr1A1 LEU 232 HD23 -0.40 -0.03 -0.04 -0.04 0.89 0.38 1xr1A1 TYR 233 H -0.09 0.57 -0.13 -0.55 8.29 8.09 1xr1A1 TYR 233 HA -0.14 -0.07 0.37 -0.75 4.56 3.97 1xr1A1 TYR 233 HB2 -0.31 0.03 0.14 -0.04 3.06 2.88 1xr1A1 TYR 233 HB3 -0.30 0.19 0.24 -0.04 2.98 3.07 1xr1A1 TYR 233 HD2 -0.40 0.09 -0.16 -0.04 7.15 6.64 1xr1A1 TYR 233 HE2 -0.68 0.05 -0.28 -0.04 6.85 5.90 1xr1A1 ASP 234 H 0.05 0.71 -0.13 -0.55 8.40 8.48 1xr1A1 ASP 234 HA 0.06 0.18 0.19 -0.75 4.63 4.31 1xr1A1 ASP 234 HB2 0.05 -0.03 -0.14 -0.04 2.71 2.55 1xr1A1 ASP 234 HB3 0.09 0.17 0.02 -0.04 2.70 2.94 1xr1A1 MET 235 H -0.02 0.51 -0.42 -0.55 8.47 8.00 1xr1A1 MET 235 HA 0.05 0.04 0.49 -0.75 4.52 4.35 1xr1A1 MET 235 HB2 0.00 0.18 0.18 -0.04 2.15 2.47 1xr1A1 MET 235 HB3 0.08 -0.10 -0.01 -0.04 2.03 1.96 1xr1A1 MET 235 HG2 0.19 -0.06 -0.07 -0.04 2.63 2.65 1xr1A1 MET 235 HG3 0.12 0.20 -0.08 -0.04 2.56 2.76 1xr1A1 MET 235 HE3 0.37 -0.02 -0.17 -0.04 2.10 2.23 1xr1A1 VAL 236 H -0.15 0.51 0.07 -0.55 8.24 8.12 1xr1A1 VAL 236 HA -0.09 0.22 0.68 -0.75 4.13 4.19 1xr1A1 VAL 236 HB -0.17 -0.05 0.09 -0.04 2.12 1.95 1xr1A1 VAL 236 HG13 -0.14 -0.00 -0.04 -0.04 0.97 0.75 1xr1A1 VAL 236 HG23 -0.26 0.03 -0.06 -0.04 0.95 0.62 1xr1A1 CYS 237 H -0.25 0.46 -0.14 -0.55 8.50 8.02 1xr1A1 CYS 237 HA -0.20 0.15 0.88 -0.75 4.58 4.65 1xr1A1 CYS 237 HB2 -0.74 0.23 -0.00 -0.04 2.97 2.42 1xr1A1 CYS 237 HB3 -0.33 -0.07 0.03 -0.04 2.97 2.56 1xr1A1 GLY 238 H -0.10 0.29 -0.20 -0.55 8.43 7.87 1xr1A1 GLY 238 HA2 -0.05 0.09 0.22 -0.51 4.01 3.76 1xr1A1 GLY 238 HA3 -0.06 0.02 0.50 -0.51 4.01 3.95 1xr1A1 ASP 239 H -0.03 0.14 -0.37 -0.55 8.40 7.60 1xr1A1 ASP 239 HA 0.03 0.06 0.51 -0.75 4.63 4.48 1xr1A1 ASP 239 HB2 0.01 0.06 -0.39 -0.04 2.71 2.35 1xr1A1 ASP 239 HB3 0.06 0.07 -0.19 -0.04 2.70 2.59 1xr1A1 ILE 240 H 0.03 0.08 0.07 -0.55 8.25 7.88 1xr1A1 ILE 240 HA -0.09 0.10 0.44 -0.75 4.18 3.87 1xr1A1 ILE 240 HB -0.05 -0.01 0.05 -0.04 1.89 1.84 1xr1A1 ILE 240 HG12 0.07 -0.04 0.01 -0.04 1.49 1.50 1xr1A1 ILE 240 HG13 -0.03 -0.02 -0.03 -0.04 1.21 1.09 1xr1A1 ILE 240 HG23 -0.24 -0.02 -0.05 -0.04 0.93 0.57 1xr1A1 ILE 240 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.61 1xr1A1 PRO 241 HA -0.79 0.12 0.53 -0.51 4.44 3.79 1xr1A1 PRO 241 HB2 -1.70 0.04 -0.01 -0.04 2.28 0.57 1xr1A1 PRO 241 HB3 -2.53 0.02 0.08 -0.04 2.02 -0.45 1xr1A1 PRO 241 HG2 -1.25 -0.02 0.12 -0.04 2.03 0.84 1xr1A1 PRO 241 HG3 -1.05 0.09 0.07 -0.04 2.03 1.09 1xr1A1 PRO 241 HD2 -0.48 0.05 0.23 -0.04 3.68 3.43 1xr1A1 PRO 241 HD3 -0.47 0.18 0.21 -0.04 3.65 3.52 1xr1A1 PHE 242 H -0.43 0.17 -0.02 -0.55 8.34 7.50 1xr1A1 PHE 242 HA -0.13 0.17 0.92 -0.75 4.62 4.83 1xr1A1 PHE 242 HB2 -0.03 0.12 -0.07 -0.04 3.15 3.13 1xr1A1 PHE 242 HB3 -0.02 -0.18 -0.09 -0.04 3.06 2.73 1xr1A1 PHE 242 HD2 0.01 0.04 -0.14 -0.04 7.28 7.14 1xr1A1 PHE 242 HE2 -0.21 0.29 -0.11 -0.04 7.38 7.31 1xr1A1 PHE 242 HZ -0.14 0.11 -0.28 -0.04 7.32 6.97 1xr1A1 GLU 243 H 0.01 -0.08 0.19 -0.55 8.60 8.17 1xr1A1 GLU 243 HA -0.04 0.22 0.89 -0.75 4.29 4.61 1xr1A1 GLU 243 HB2 -0.15 0.11 -0.19 -0.04 2.09 1.82 1xr1A1 GLU 243 HB3 -0.52 -0.04 0.01 -0.04 1.99 1.41 1xr1A1 GLU 243 HG2 -0.30 -0.05 -0.02 -0.04 2.34 1.93 1xr1A1 GLU 243 HG3 -0.09 0.02 0.05 -0.04 2.34 2.28 1xr1A1 HIS 244 H -0.04 -0.01 0.21 -0.55 8.41 8.03 1xr1A1 HIS 244 HA 0.03 0.29 1.01 -0.75 4.63 5.21 1xr1A1 HIS 244 HB2 0.01 -0.07 0.13 -0.04 3.26 3.28 1xr1A1 HIS 244 HB3 0.00 -0.00 0.09 -0.04 3.20 3.25 1xr1A1 HIS 244 HD2 0.03 0.10 -0.04 -0.04 6.97 7.01 1xr1A1 HIS 244 HE1 0.02 0.05 -0.03 -0.04 7.75 7.74 1xr1A1 ASP 245 H 0.09 0.25 0.13 -0.55 8.40 8.32 1xr1A1 ASP 245 HA -0.01 0.12 0.27 -0.75 4.63 4.25 1xr1A1 ASP 245 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.68 1xr1A1 ASP 245 HB3 -0.07 0.10 0.00 -0.04 2.70 2.69 1xr1A1 GLU 246 H 0.02 0.03 -0.39 -0.55 8.60 7.72 1xr1A1 GLU 246 HA -0.06 0.12 0.38 -0.75 4.29 3.97 1xr1A1 GLU 246 HB2 -0.01 0.06 -0.07 -0.04 2.09 2.04 1xr1A1 GLU 246 HB3 -0.03 0.07 0.06 -0.04 1.99 2.04 1xr1A1 GLU 246 HG2 0.08 -0.15 -0.02 -0.04 2.34 2.21 1xr1A1 GLU 246 HG3 -0.00 0.08 0.01 -0.04 2.34 2.39 1xr1A1 GLU 247 H 0.01 0.18 -0.04 -0.55 8.60 8.20 1xr1A1 GLU 247 HA -0.09 0.07 0.47 -0.75 4.29 3.98 1xr1A1 GLU 247 HB2 0.01 -0.09 0.20 -0.04 2.09 2.17 1xr1A1 GLU 247 HB3 0.09 0.15 0.08 -0.04 1.99 2.27 1xr1A1 GLU 247 HG2 0.05 0.09 0.07 -0.04 2.34 2.51 1xr1A1 GLU 247 HG3 0.08 -0.09 0.13 -0.04 2.34 2.42 1xr1A1 ILE 248 H -0.17 0.33 -0.20 -0.55 8.25 7.67 1xr1A1 ILE 248 HA -0.79 0.09 0.34 -0.75 4.18 3.07 1xr1A1 ILE 248 HB -0.11 0.04 0.02 -0.04 1.89 1.79 1xr1A1 ILE 248 HG12 0.18 0.08 -0.13 -0.04 1.49 1.58 1xr1A1 ILE 248 HG13 0.01 -0.12 -0.25 -0.04 1.21 0.82 1xr1A1 ILE 248 HG23 -0.12 0.02 -0.25 -0.04 0.93 0.54 1xr1A1 ILE 248 HD13 0.10 0.01 -0.26 -0.04 0.88 0.70 1xr1A1 ILE 249 H -0.17 0.52 -0.17 -0.55 8.25 7.88 1xr1A1 ILE 249 HA -0.18 0.04 0.46 -0.75 4.18 3.75 1xr1A1 ILE 249 HB -0.12 0.03 0.14 -0.04 1.89 1.89 1xr1A1 ILE 249 HG12 -0.22 -0.01 -0.00 -0.04 1.49 1.22 1xr1A1 ILE 249 HG13 -0.17 0.07 0.01 -0.04 1.21 1.08 1xr1A1 ILE 249 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1xr1A1 ILE 249 HD13 -0.16 -0.03 -0.11 -0.04 0.88 0.54 1xr1A1 ARG 250 H -0.15 0.39 -0.14 -0.55 8.46 8.02 1xr1A1 ARG 250 HA -0.05 0.03 0.53 -0.75 4.34 4.09 1xr1A1 ARG 250 HB2 -0.06 0.04 0.14 -0.04 1.90 1.98 1xr1A1 ARG 250 HB3 -0.08 -0.01 0.17 -0.04 1.80 1.84 1xr1A1 ARG 250 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.59 1xr1A1 ARG 250 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 1xr1A1 ARG 250 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1xr1A1 ARG 250 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1xr1A1 GLY 251 H -0.28 0.53 -0.16 -0.55 8.43 7.98 1xr1A1 GLY 251 HA2 -0.12 0.06 0.26 -0.51 4.01 3.70 1xr1A1 GLY 251 HA3 0.08 0.06 0.33 -0.51 4.01 3.96 1xr1A1 GLN 252 H 0.01 0.00 -0.30 -0.55 8.47 7.64 1xr1A1 GLN 252 HA 0.09 0.08 0.55 -0.75 4.36 4.32 1xr1A1 GLN 252 HB2 0.06 -0.06 0.05 -0.04 2.15 2.16 1xr1A1 GLN 252 HB3 0.08 -0.02 -0.12 -0.04 2.02 1.92 1xr1A1 GLN 252 HG2 0.04 0.11 -0.08 -0.04 2.40 2.44 1xr1A1 GLN 252 HG3 0.03 -0.05 -0.03 -0.04 2.39 2.30 1xr1A1 GLN 252 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1xr1A1 GLN 252 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 1xr1A1 VAL 253 H 0.06 0.17 0.13 -0.55 8.24 8.05 1xr1A1 VAL 253 HA -0.11 0.19 0.94 -0.75 4.13 4.40 1xr1A1 VAL 253 HB -0.07 -0.04 0.09 -0.04 2.12 2.07 1xr1A1 VAL 253 HG13 -0.63 -0.02 -0.24 -0.04 0.97 0.04 1xr1A1 VAL 253 HG23 -0.17 0.06 -0.22 -0.04 0.95 0.57 1xr1A1 PHE 254 H -0.04 0.25 0.10 -0.55 8.34 8.10 1xr1A1 PHE 254 HA -0.02 0.14 0.87 -0.75 4.62 4.86 1xr1A1 PHE 254 HB2 -0.01 -0.01 -0.07 -0.04 3.15 3.01 1xr1A1 PHE 254 HB3 -0.05 0.02 0.05 -0.04 3.06 3.05 1xr1A1 PHE 254 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 1xr1A1 PHE 254 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 1xr1A1 PHE 254 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1xr1A1 PHE 255 H -0.50 0.16 0.11 -0.55 8.34 7.57 1xr1A1 PHE 255 HA -0.19 0.15 0.91 -0.75 4.62 4.74 1xr1A1 PHE 255 HB2 -0.32 -0.03 0.15 -0.04 3.15 2.92 1xr1A1 PHE 255 HB3 -0.28 0.16 0.05 -0.04 3.06 2.95 1xr1A1 PHE 255 HD2 -0.25 0.01 -0.03 -0.04 7.28 6.97 1xr1A1 PHE 255 HE2 -0.19 0.02 -0.07 -0.04 7.38 7.10 1xr1A1 PHE 255 HZ -0.11 0.02 -0.03 -0.04 7.32 7.17 1xr1A1 ARG 256 H -0.11 0.23 0.15 -0.55 8.46 8.18 1xr1A1 ARG 256 HA -0.05 0.10 0.58 -0.75 4.34 4.22 1xr1A1 ARG 256 HB2 0.05 -0.01 0.11 -0.04 1.90 2.02 1xr1A1 ARG 256 HB3 0.12 0.00 0.03 -0.04 1.80 1.91 1xr1A1 ARG 256 HG2 -0.08 -0.09 0.10 -0.04 1.67 1.56 1xr1A1 ARG 256 HG3 -0.05 0.07 -0.14 -0.04 1.67 1.51 1xr1A1 ARG 256 HD2 -0.01 0.17 -0.05 -0.04 3.22 3.29 1xr1A1 ARG 256 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 1xr1A1 GLN 257 H -0.07 0.07 -0.18 -0.55 8.47 7.74 1xr1A1 GLN 257 HA -0.06 0.16 0.83 -0.75 4.36 4.53 1xr1A1 GLN 257 HB2 -0.11 0.04 -0.02 -0.04 2.15 2.02 1xr1A1 GLN 257 HB3 -0.08 0.03 0.05 -0.04 2.02 1.98 1xr1A1 GLN 257 HG2 -0.06 -0.03 -0.74 -0.04 2.40 1.54 1xr1A1 GLN 257 HG3 -0.10 0.07 0.01 -0.04 2.39 2.32 1xr1A1 GLN 257 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.85 1xr1A1 GLN 257 HE22 -0.06 0.16 -0.06 -0.04 7.69 7.69 1xr1A1 ARG 258 H -0.07 0.15 0.10 -0.55 8.46 8.09 1xr1A1 ARG 258 HA -0.12 0.02 0.45 -0.75 4.34 3.94 1xr1A1 ARG 258 HB2 -0.06 0.01 0.09 -0.04 1.90 1.90 1xr1A1 ARG 258 HB3 -0.06 0.02 0.19 -0.04 1.80 1.91 1xr1A1 ARG 258 HG2 -0.05 -0.00 -0.02 -0.04 1.67 1.56 1xr1A1 ARG 258 HG3 -0.07 -0.02 -0.20 -0.04 1.67 1.34 1xr1A1 ARG 258 HD2 -0.10 0.05 -0.15 -0.04 3.22 2.98 1xr1A1 ARG 258 HD3 -0.06 0.00 -0.06 -0.04 3.22 3.06 1xr1A1 VAL 259 H -0.24 0.25 0.24 -0.55 8.24 7.94 1xr1A1 VAL 259 HA -0.20 0.11 0.81 -0.75 4.13 4.10 1xr1A1 VAL 259 HB -0.80 -0.01 0.05 -0.04 2.12 1.31 1xr1A1 VAL 259 HG13 -0.47 0.01 -0.11 -0.04 0.97 0.36 1xr1A1 VAL 259 HG23 -0.23 0.11 -0.32 -0.04 0.95 0.48 1xr1A1 SER 260 H -0.13 0.12 0.12 -0.55 8.46 8.02 1xr1A1 SER 260 HA -0.09 0.11 0.38 -0.75 4.49 4.14 1xr1A1 SER 260 HB2 0.03 -0.03 0.16 -0.04 3.95 4.07 1xr1A1 SER 260 HB3 0.04 0.11 0.16 -0.04 3.93 4.19 1xr1A1 SER 261 H -0.06 0.17 0.20 -0.55 8.46 8.23 1xr1A1 SER 261 HA -0.12 0.17 0.46 -0.75 4.49 4.24 1xr1A1 SER 261 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 1xr1A1 SER 261 HB3 -0.03 0.06 0.07 -0.04 3.93 3.99 1xr1A1 GLU 262 H 0.03 0.08 -0.10 -0.55 8.60 8.06 1xr1A1 GLU 262 HA 0.17 0.12 0.38 -0.75 4.29 4.20 1xr1A1 GLU 262 HB2 0.41 0.01 0.05 -0.04 2.09 2.51 1xr1A1 GLU 262 HB3 0.40 -0.01 0.02 -0.04 1.99 2.36 1xr1A1 GLU 262 HG2 0.13 -0.11 0.09 -0.04 2.34 2.41 1xr1A1 GLU 262 HG3 0.21 0.11 -0.01 -0.04 2.34 2.61 1xr1A1 CYS 263 H -0.31 0.05 -0.21 -0.55 8.50 7.48 1xr1A1 CYS 263 HA -1.11 0.06 0.34 -0.75 4.58 3.12 1xr1A1 CYS 263 HB2 -1.92 -0.02 0.07 -0.04 2.97 1.05 1xr1A1 CYS 263 HB3 -0.68 0.06 0.01 -0.04 2.97 2.32 1xr1A1 GLN 264 H -0.34 0.46 -0.35 -0.55 8.47 7.69 1xr1A1 GLN 264 HA -0.27 0.05 0.40 -0.75 4.36 3.78 1xr1A1 GLN 264 HB2 -0.25 0.06 0.15 -0.04 2.15 2.08 1xr1A1 GLN 264 HB3 -0.17 -0.02 -0.02 -0.04 2.02 1.78 1xr1A1 GLN 264 HG2 -2.13 -0.04 -0.02 -0.04 2.40 0.17 1xr1A1 GLN 264 HG3 -0.75 0.17 -0.13 -0.04 2.39 1.64 1xr1A1 GLN 264 HE21 -0.28 -0.06 0.03 -0.04 6.97 6.61 1xr1A1 GLN 264 HE22 -0.50 0.29 0.06 -0.04 7.69 7.49 1xr1A1 HIS 265 H 0.04 0.53 -0.13 -0.55 8.41 8.30 1xr1A1 HIS 265 HA 0.03 0.03 0.44 -0.75 4.63 4.37 1xr1A1 HIS 265 HB2 0.02 0.00 0.13 -0.04 3.26 3.37 1xr1A1 HIS 265 HB3 0.15 0.09 0.22 -0.04 3.20 3.62 1xr1A1 HIS 265 HD2 -0.05 -0.00 0.02 -0.04 6.97 6.89 1xr1A1 HIS 265 HE1 -0.49 0.01 -0.04 -0.04 7.75 7.18 1xr1A1 LEU 266 H -0.06 0.49 -0.08 -0.55 8.37 8.18 1xr1A1 LEU 266 HA 0.09 0.03 0.42 -0.75 4.35 4.14 1xr1A1 LEU 266 HB2 -0.52 -0.01 0.10 -0.04 1.64 1.16 1xr1A1 LEU 266 HB3 -0.32 0.08 0.02 -0.04 1.64 1.38 1xr1A1 LEU 266 HG -0.66 -0.04 0.03 -0.04 1.64 0.93 1xr1A1 LEU 266 HD13 0.23 0.00 -0.09 -0.04 0.93 1.04 1xr1A1 LEU 266 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1xr1A1 ILE 267 H -0.16 0.45 -0.29 -0.55 8.25 7.70 1xr1A1 ILE 267 HA -0.15 0.02 0.39 -0.75 4.18 3.69 1xr1A1 ILE 267 HB 0.07 0.11 0.16 -0.04 1.89 2.18 1xr1A1 ILE 267 HG12 -0.25 -0.04 -0.00 -0.04 1.49 1.16 1xr1A1 ILE 267 HG13 -0.33 0.16 0.05 -0.04 1.21 1.05 1xr1A1 ILE 267 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 1xr1A1 ILE 267 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.60 1xr1A1 ARG 268 H 0.00 0.56 -0.03 -0.55 8.46 8.44 1xr1A1 ARG 268 HA -0.01 0.07 0.36 -0.75 4.34 4.01 1xr1A1 ARG 268 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 1xr1A1 ARG 268 HB3 0.04 -0.02 0.04 -0.04 1.80 1.82 1xr1A1 ARG 268 HG2 0.10 0.11 0.14 -0.04 1.67 1.98 1xr1A1 ARG 268 HG3 0.06 -0.08 -0.03 -0.04 1.67 1.58 1xr1A1 ARG 268 HD2 0.08 -0.03 0.03 -0.04 3.22 3.25 1xr1A1 ARG 268 HD3 0.08 -0.00 0.04 -0.04 3.22 3.30 1xr1A1 TRP 269 H 0.08 0.45 -0.33 -0.55 7.97 7.62 1xr1A1 TRP 269 HA -0.07 0.01 0.39 -0.75 4.62 4.19 1xr1A1 TRP 269 HB2 -0.32 0.13 0.17 -0.04 3.23 3.16 1xr1A1 TRP 269 HB3 -0.11 0.12 0.17 -0.04 3.23 3.36 1xr1A1 TRP 269 HD1 0.00 0.04 0.17 -0.04 7.22 7.39 1xr1A1 TRP 269 HE1 0.05 0.16 -0.03 -0.04 10.20 10.34 1xr1A1 TRP 269 HE3 0.29 0.00 -0.02 -0.04 7.59 7.82 1xr1A1 TRP 269 HZ2 0.09 -0.01 -0.04 -0.04 7.44 7.44 1xr1A1 TRP 269 HZ3 0.37 0.02 -0.05 -0.04 7.13 7.43 1xr1A1 TRP 269 HH2 0.13 -0.04 -0.03 -0.04 7.19 7.21 1xr1A1 CYS 270 H 0.01 0.50 -0.07 -0.55 8.50 8.40 1xr1A1 CYS 270 HA -0.16 0.00 0.47 -0.75 4.58 4.14 1xr1A1 CYS 270 HB2 -0.15 0.06 0.10 -0.04 2.97 2.94 1xr1A1 CYS 270 HB3 -0.13 0.10 0.07 -0.04 2.97 2.98 1xr1A1 LEU 271 H -0.05 0.28 -0.65 -0.55 8.37 7.40 1xr1A1 LEU 271 HA -0.40 0.11 0.73 -0.75 4.35 4.04 1xr1A1 LEU 271 HB2 -0.20 0.19 0.12 -0.04 1.64 1.71 1xr1A1 LEU 271 HB3 -0.18 -0.03 0.15 -0.04 1.64 1.54 1xr1A1 LEU 271 HG -1.08 -0.04 -0.03 -0.04 1.64 0.45 1xr1A1 LEU 271 HD13 -0.83 -0.00 -0.19 -0.04 0.93 -0.13 1xr1A1 LEU 271 HD23 -0.46 -0.01 -0.15 -0.04 0.89 0.23 1xr1A1 ALA 272 H 0.17 0.27 -0.53 -0.55 8.40 7.77 1xr1A1 ALA 272 HA 0.19 -0.01 0.44 -0.75 4.34 4.21 1xr1A1 ALA 272 HB3 0.22 -0.02 -0.09 -0.04 1.41 1.48 1xr1A1 LEU 273 H 0.17 0.09 0.15 -0.55 8.37 8.24 1xr1A1 LEU 273 HA 0.16 0.11 0.38 -0.75 4.35 4.25 1xr1A1 LEU 273 HB2 0.08 -0.14 0.16 -0.04 1.64 1.70 1xr1A1 LEU 273 HB3 0.04 -0.03 0.02 -0.04 1.64 1.62 1xr1A1 LEU 273 HG 0.13 0.05 0.10 -0.04 1.64 1.87 1xr1A1 LEU 273 HD13 0.04 0.02 0.03 -0.04 0.93 0.97 1xr1A1 LEU 273 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 1xr1A1 ARG 274 H 0.11 0.06 -0.08 -0.55 8.46 7.99 1xr1A1 ARG 274 HA 0.08 0.12 0.48 -0.75 4.34 4.27 1xr1A1 ARG 274 HB2 0.07 0.04 0.09 -0.04 1.90 2.06 1xr1A1 ARG 274 HB3 0.09 -0.03 0.11 -0.04 1.80 1.94 1xr1A1 ARG 274 HG2 0.07 -0.18 -0.10 -0.04 1.67 1.41 1xr1A1 ARG 274 HG3 0.06 0.05 0.02 -0.04 1.67 1.76 1xr1A1 ARG 274 HD2 0.05 0.04 -0.01 -0.04 3.22 3.27 1xr1A1 ARG 274 HD3 0.07 0.00 -0.04 -0.04 3.22 3.21 1xr1A1 PRO 275 HA 0.12 0.19 0.34 -0.51 4.44 4.58 1xr1A1 PRO 275 HB2 0.09 -0.04 0.08 -0.04 2.28 2.36 1xr1A1 PRO 275 HB3 0.12 -0.05 0.08 -0.04 2.02 2.13 1xr1A1 PRO 275 HG2 0.12 -0.02 0.11 -0.04 2.03 2.21 1xr1A1 PRO 275 HG3 0.08 0.09 0.15 -0.04 2.03 2.31 1xr1A1 PRO 275 HD2 0.08 0.01 0.20 -0.04 3.68 3.93 1xr1A1 PRO 275 HD3 0.07 0.39 0.41 -0.04 3.65 4.47 1xr1A1 SER 276 H 0.07 0.06 -0.26 -0.55 8.46 7.78 1xr1A1 SER 276 HA 0.06 0.05 0.36 -0.75 4.49 4.20 1xr1A1 SER 276 HB2 0.05 0.00 0.07 -0.04 3.95 4.03 1xr1A1 SER 276 HB3 0.04 -0.06 0.06 -0.04 3.93 3.94 1xr1A1 ASP 277 H 0.11 0.60 -0.34 -0.55 8.40 8.22 1xr1A1 ASP 277 HA 0.18 0.07 0.63 -0.75 4.63 4.76 1xr1A1 ASP 277 HB2 0.16 0.11 0.02 -0.04 2.71 2.95 1xr1A1 ASP 277 HB3 0.20 -0.03 0.10 -0.04 2.70 2.93 1xr1A1 ARG 278 H 0.10 0.38 -0.28 -0.55 8.46 8.11 1xr1A1 ARG 278 HA -0.01 0.31 0.59 -0.75 4.34 4.47 1xr1A1 ARG 278 HB2 0.04 0.01 0.14 -0.04 1.90 2.05 1xr1A1 ARG 278 HB3 -0.07 -0.01 0.06 -0.04 1.80 1.74 1xr1A1 ARG 278 HG2 0.12 0.11 -0.02 -0.04 1.67 1.84 1xr1A1 ARG 278 HG3 0.16 -0.07 -0.12 -0.04 1.67 1.60 1xr1A1 ARG 278 HD2 0.15 -0.18 0.11 -0.04 3.22 3.25 1xr1A1 ARG 278 HD3 0.23 0.03 0.09 -0.04 3.22 3.53 1xr1A1 PRO 279 HA -0.49 0.01 0.45 -0.51 4.44 3.90 1xr1A1 PRO 279 HB2 -1.11 -0.05 -0.09 -0.04 2.28 0.99 1xr1A1 PRO 279 HB3 -3.97 0.03 0.01 -0.04 2.02 -1.95 1xr1A1 PRO 279 HG2 -0.61 -0.02 -0.04 -0.04 2.03 1.32 1xr1A1 PRO 279 HG3 -0.94 0.03 -0.07 -0.04 2.03 1.01 1xr1A1 PRO 279 HD2 -0.41 0.11 0.09 -0.04 3.68 3.42 1xr1A1 PRO 279 HD3 -1.32 0.23 -0.11 -0.04 3.65 2.41 1xr1A1 THR 280 H -0.16 0.05 0.17 -0.55 8.28 7.79 1xr1A1 THR 280 HA -0.02 0.20 0.53 -0.75 4.39 4.35 1xr1A1 THR 280 HB 0.08 -0.05 0.15 -0.04 4.32 4.45 1xr1A1 THR 280 HG23 0.04 0.06 0.06 -0.04 1.22 1.33 1xr1A1 PHE 281 H 0.33 0.20 0.15 -0.55 8.34 8.46 1xr1A1 PHE 281 HA -0.09 0.13 0.38 -0.75 4.62 4.29 1xr1A1 PHE 281 HB2 -0.04 -0.03 0.14 -0.04 3.15 3.18 1xr1A1 PHE 281 HB3 -0.11 0.06 0.01 -0.04 3.06 2.99 1xr1A1 PHE 281 HD2 -0.07 -0.02 0.07 -0.04 7.28 7.21 1xr1A1 PHE 281 HE2 -0.00 0.03 0.02 -0.04 7.38 7.38 1xr1A1 PHE 281 HZ 0.11 -0.04 -0.08 -0.04 7.32 7.26 1xr1A1 GLU 282 H 0.10 0.05 -0.25 -0.55 8.60 7.95 1xr1A1 GLU 282 HA 0.05 0.14 0.36 -0.75 4.29 4.08 1xr1A1 GLU 282 HB2 0.05 0.02 0.05 -0.04 2.09 2.17 1xr1A1 GLU 282 HB3 0.06 -0.05 0.01 -0.04 1.99 1.98 1xr1A1 GLU 282 HG2 0.08 0.02 -0.27 -0.04 2.34 2.13 1xr1A1 GLU 282 HG3 0.06 0.03 -0.01 -0.04 2.34 2.38 1xr1A1 GLU 283 H 0.01 0.03 -0.28 -0.55 8.60 7.81 1xr1A1 GLU 283 HA 0.15 0.08 0.39 -0.75 4.29 4.16 1xr1A1 GLU 283 HB2 -0.22 0.02 0.13 -0.04 2.09 1.98 1xr1A1 GLU 283 HB3 0.08 0.06 0.01 -0.04 1.99 2.10 1xr1A1 GLU 283 HG2 0.20 0.06 0.01 -0.04 2.34 2.56 1xr1A1 GLU 283 HG3 0.07 -0.10 0.04 -0.04 2.34 2.31 1xr1A1 ILE 284 H -0.10 0.51 -0.27 -0.55 8.25 7.84 1xr1A1 ILE 284 HA 0.05 0.03 0.40 -0.75 4.18 3.91 1xr1A1 ILE 284 HB -0.12 0.10 0.13 -0.04 1.89 1.96 1xr1A1 ILE 284 HG12 -0.22 -0.00 -0.05 -0.04 1.49 1.17 1xr1A1 ILE 284 HG13 -0.35 0.11 -0.19 -0.04 1.21 0.74 1xr1A1 ILE 284 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 1xr1A1 ILE 284 HD13 -0.43 -0.01 -0.09 -0.04 0.88 0.31 1xr1A1 GLN 285 H 0.04 0.48 -0.11 -0.55 8.47 8.33 1xr1A1 GLN 285 HA 0.32 0.09 0.40 -0.75 4.36 4.42 1xr1A1 GLN 285 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 1xr1A1 GLN 285 HB3 0.05 -0.02 0.09 -0.04 2.02 2.09 1xr1A1 GLN 285 HG2 -0.58 0.00 0.00 -0.04 2.40 1.78 1xr1A1 GLN 285 HG3 -0.23 0.03 0.04 -0.04 2.39 2.19 1xr1A1 GLN 285 HE21 -1.25 -0.03 -0.04 -0.04 6.97 5.61 1xr1A1 GLN 285 HE22 -3.64 0.02 0.01 -0.04 7.69 4.04 1xr1A1 ASN 286 H 0.21 0.17 -0.68 -0.55 8.53 7.68 1xr1A1 ASN 286 HA 0.20 0.13 0.77 -0.75 4.76 5.11 1xr1A1 ASN 286 HB2 0.18 0.02 0.05 -0.04 2.88 3.09 1xr1A1 ASN 286 HB3 0.15 -0.09 0.02 -0.04 2.79 2.83 1xr1A1 ASN 286 HD21 0.09 -0.10 -0.08 -0.04 7.03 6.90 1xr1A1 ASN 286 HD22 0.12 -0.07 -0.20 -0.04 7.74 7.54 1xr1A1 HIS 287 H 0.38 0.31 -0.24 -0.55 8.41 8.31 1xr1A1 HIS 287 HA 0.29 0.02 0.42 -0.75 4.63 4.61 1xr1A1 HIS 287 HB2 0.38 0.18 0.26 -0.04 3.26 4.04 1xr1A1 HIS 287 HB3 0.36 0.03 0.14 -0.04 3.20 3.70 1xr1A1 HIS 287 HD2 0.95 0.06 -0.00 -0.04 6.97 7.93 1xr1A1 HIS 287 HE1 0.28 -0.06 0.03 -0.04 7.75 7.96 1xr1A1 PRO 288 HA 0.10 0.12 0.40 -0.51 4.44 4.56 1xr1A1 PRO 288 HB2 0.08 -0.02 0.00 -0.04 2.28 2.30 1xr1A1 PRO 288 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 1xr1A1 PRO 288 HG2 -0.07 -0.10 0.10 -0.04 2.03 1.92 1xr1A1 PRO 288 HG3 -0.19 0.06 0.09 -0.04 2.03 1.95 1xr1A1 PRO 288 HD2 -0.91 0.09 0.23 -0.04 3.68 3.06 1xr1A1 PRO 288 HD3 -0.13 0.18 0.21 -0.04 3.65 3.87 1xr1A1 TRP 289 H 0.88 0.11 -0.23 -0.55 7.97 8.19 1xr1A1 TRP 289 HA 0.11 0.03 0.32 -0.75 4.62 4.33 1xr1A1 TRP 289 HB2 0.19 -0.18 -0.16 -0.04 3.23 3.04 1xr1A1 TRP 289 HB3 0.13 0.10 -0.14 -0.04 3.23 3.27 1xr1A1 TRP 289 HD1 0.02 -0.10 0.02 -0.04 7.22 7.12 1xr1A1 TRP 289 HE1 -0.03 -0.07 0.02 -0.04 10.20 10.08 1xr1A1 TRP 289 HE3 0.05 0.06 -0.26 -0.04 7.59 7.40 1xr1A1 TRP 289 HZ2 -0.05 -0.04 -0.00 -0.04 7.44 7.30 1xr1A1 TRP 289 HZ3 0.04 0.04 -0.12 -0.04 7.13 7.04 1xr1A1 TRP 289 HH2 -0.04 0.02 -0.31 -0.04 7.19 6.82 1xr1A1 MET 290 H 0.38 0.45 -0.62 -0.55 8.47 8.13 1xr1A1 MET 290 HA -0.11 0.05 0.50 -0.75 4.52 4.21 1xr1A1 MET 290 HB2 0.44 -0.07 0.00 -0.04 2.15 2.49 1xr1A1 MET 290 HB3 0.37 0.18 -0.14 -0.04 2.03 2.39 1xr1A1 MET 290 HG2 0.63 -0.06 0.02 -0.04 2.63 3.18 1xr1A1 MET 290 HG3 0.66 -0.04 0.13 -0.04 2.56 3.27 1xr1A1 MET 290 HE3 0.43 -0.03 0.01 -0.04 2.10 2.47 1xr1A1 GLN 291 H -0.01 0.39 -0.33 -0.55 8.47 7.96 1xr1A1 GLN 291 HA -0.11 0.09 0.60 -0.75 4.36 4.18 1xr1A1 GLN 291 HB2 -0.03 0.06 0.06 -0.04 2.15 2.20 1xr1A1 GLN 291 HB3 -0.05 -0.10 0.05 -0.04 2.02 1.88 1xr1A1 GLN 291 HG2 0.07 0.05 -0.02 -0.04 2.40 2.46 1xr1A1 GLN 291 HG3 0.03 -0.08 -0.01 -0.04 2.39 2.29 1xr1A1 GLN 291 HE21 0.19 0.18 -0.10 -0.04 6.97 7.20 1xr1A1 GLN 291 HE22 0.17 0.15 -0.63 -0.04 7.69 7.34 1xr1A1 ASP 292 H -0.17 0.11 0.15 -0.55 8.40 7.94 1xr1A1 ASP 292 HA -0.17 0.00 0.32 -0.75 4.63 4.03 1xr1A1 ASP 292 HB2 -0.14 0.20 -0.03 -0.04 2.71 2.71 1xr1A1 ASP 292 HB3 -0.12 -0.04 0.17 -0.04 2.70 2.67 1xr1A1 VAL 293 H -0.46 0.07 -0.17 -0.55 8.24 7.13 1xr1A1 VAL 293 HA -0.31 0.02 0.23 -0.75 4.13 3.32 1xr1A1 VAL 293 HB -0.81 0.15 0.03 -0.04 2.12 1.45 1xr1A1 VAL 293 HG13 -1.15 -0.03 -0.08 -0.04 0.97 -0.33 1xr1A1 VAL 293 HG23 -0.35 0.06 -0.08 -0.04 0.95 0.54 1xr1A1 LEU 294 H -0.15 0.05 0.14 -0.55 8.37 7.86 1xr1A1 LEU 294 HA -0.10 0.10 0.56 -0.75 4.35 4.16 1xr1A1 LEU 294 HB2 -0.05 0.00 0.13 -0.04 1.64 1.69 1xr1A1 LEU 294 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 1xr1A1 LEU 294 HG -0.04 -0.07 -0.00 -0.04 1.64 1.48 1xr1A1 LEU 294 HD13 -0.07 0.03 -0.02 -0.04 0.93 0.83 1xr1A1 LEU 294 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 1xr1A1 LEU 295 H -0.05 0.05 0.17 -0.55 8.37 8.00 1xr1A1 LEU 295 HA -0.02 0.24 0.65 -0.75 4.35 4.47 1xr1A1 LEU 295 HB2 -0.02 -0.16 0.12 -0.04 1.64 1.54 1xr1A1 LEU 295 HB3 -0.00 0.03 0.12 -0.04 1.64 1.75 1xr1A1 LEU 295 HG -0.05 0.02 0.02 -0.04 1.64 1.59 1xr1A1 LEU 295 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 1xr1A1 LEU 295 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 1xr1A1 PRO 296 HA 0.09 0.14 0.43 -0.51 4.44 4.59 1xr1A1 PRO 296 HB2 0.03 -0.05 0.10 -0.04 2.28 2.31 1xr1A1 PRO 296 HB3 0.04 0.14 -0.18 -0.04 2.02 1.98 1xr1A1 PRO 296 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 1xr1A1 PRO 296 HG3 0.09 0.09 0.10 -0.04 2.03 2.27 1xr1A1 PRO 296 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 1xr1A1 PRO 296 HD3 0.06 0.19 0.25 -0.04 3.65 4.11 1xr1A1 GLN 297 H 0.02 0.07 -0.09 -0.55 8.47 7.92 1xr1A1 GLN 297 HA 0.01 0.20 0.38 -0.75 4.36 4.20 1xr1A1 GLN 297 HB2 0.00 0.02 0.12 -0.04 2.15 2.25 1xr1A1 GLN 297 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 1xr1A1 GLN 297 HG2 -0.02 -0.00 0.01 -0.04 2.40 2.35 1xr1A1 GLN 297 HG3 -0.07 -0.02 -0.07 -0.04 2.39 2.19 1xr1A1 GLN 297 HE21 0.07 0.13 0.03 -0.04 6.97 7.17 1xr1A1 GLN 297 HE22 0.02 -0.05 0.03 -0.04 7.69 7.64 1xr1A1 GLU 298 H -0.01 0.06 -0.23 -0.55 8.60 7.86 1xr1A1 GLU 298 HA -0.06 0.06 0.40 -0.75 4.29 3.94 1xr1A1 GLU 298 HB2 -0.02 0.03 0.17 -0.04 2.09 2.22 1xr1A1 GLU 298 HB3 -0.04 0.03 0.03 -0.04 1.99 1.97 1xr1A1 GLU 298 HG2 -0.04 0.05 0.05 -0.04 2.34 2.36 1xr1A1 GLU 298 HG3 -0.03 -0.06 0.07 -0.04 2.34 2.28 1xr1A1 THR 299 H 0.03 0.62 -0.15 -0.55 8.28 8.23 1xr1A1 THR 299 HA 0.11 -0.04 0.34 -0.75 4.39 4.05 1xr1A1 THR 299 HB 0.12 0.26 0.17 -0.04 4.32 4.83 1xr1A1 THR 299 HG23 0.17 -0.02 -0.15 -0.04 1.22 1.18 1xr1A1 ALA 300 H 0.08 0.75 -0.05 -0.55 8.40 8.63 1xr1A1 ALA 300 HA 0.17 -0.02 0.39 -0.75 4.34 4.13 1xr1A1 ALA 300 HB3 0.17 0.05 -0.13 -0.04 1.41 1.45 1xr1A1 GLU 301 H -0.08 0.75 -0.09 -0.55 8.60 8.63 1xr1A1 GLU 301 HA -0.29 -0.05 0.38 -0.75 4.29 3.57 1xr1A1 GLU 301 HB2 -0.13 0.16 0.24 -0.04 2.09 2.31 1xr1A1 GLU 301 HB3 -0.13 -0.05 0.00 -0.04 1.99 1.77 1xr1A1 GLU 301 HG2 -0.25 -0.05 0.06 -0.04 2.34 2.07 1xr1A1 GLU 301 HG3 -0.58 0.00 0.07 -0.04 2.34 1.79 1xr1A1 ILE 302 H -0.07 0.43 -0.31 -0.55 8.25 7.75 1xr1A1 ILE 302 HA -0.13 0.10 0.81 -0.75 4.18 4.21 1xr1A1 ILE 302 HB -0.32 0.02 0.12 -0.04 1.89 1.66 1xr1A1 ILE 302 HG12 -0.13 -0.03 -0.03 -0.04 1.49 1.26 1xr1A1 ILE 302 HG13 -0.11 0.17 0.01 -0.04 1.21 1.25 1xr1A1 ILE 302 HG23 -0.55 -0.03 -0.11 -0.04 0.93 0.19 1xr1A1 ILE 302 HD13 -0.11 -0.04 -0.05 -0.04 0.88 0.64 1xr1A1 HIS 303 H 0.01 0.85 0.24 -0.55 8.41 8.97 1xr1A1 HIS 303 HA 0.04 0.17 0.98 -0.75 4.63 5.07 1xr1A1 HIS 303 HB2 0.01 0.05 0.03 -0.04 3.26 3.31 1xr1A1 HIS 303 HB3 0.05 -0.00 0.07 -0.04 3.20 3.28 1xr1A1 HIS 303 HD2 -0.06 0.01 0.00 -0.04 6.97 6.88 1xr1A1 HIS 303 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.61 1xr1A1 LEU 304 H 0.16 0.48 0.22 -0.55 8.37 8.69 1xr1A1 LEU 304 HA 0.21 0.24 1.02 -0.75 4.35 5.07 1xr1A1 LEU 304 HB2 0.20 -0.13 0.22 -0.04 1.64 1.89 1xr1A1 LEU 304 HB3 0.15 0.09 -0.02 -0.04 1.64 1.82 1xr1A1 LEU 304 HG 0.19 0.01 -0.08 -0.04 1.64 1.72 1xr1A1 LEU 304 HD13 0.26 0.07 -0.45 -0.04 0.93 0.78 1xr1A1 LEU 304 HD23 0.15 -0.03 -0.13 -0.04 0.89 0.83 1xr1A1 HIS 305 H 0.29 0.64 0.11 -0.55 8.41 8.91 1xr1A1 HIS 305 HA 0.04 -0.01 0.30 -0.75 4.63 4.20 1xr1A1 HIS 305 HB2 0.02 0.10 0.12 -0.04 3.26 3.45 1xr1A1 HIS 305 HB3 0.01 -0.05 -0.02 -0.04 3.20 3.10 1xr1A1 HIS 305 HD2 0.01 -0.04 -0.00 -0.04 6.97 6.89 1xr1A1 HIS 305 HE1 0.02 0.34 0.13 -0.04 7.75 8.20 1xr1A1 SER 306 H 0.12 0.16 -0.22 -0.55 8.46 7.98 1xr1A1 SER 306 HA 0.05 -0.05 0.35 -0.75 4.49 4.09 1xr1A1 SER 306 HB2 0.03 -0.11 -0.02 -0.04 3.95 3.81 1xr1A1 SER 306 HB3 0.03 0.05 0.08 -0.04 3.93 4.04 1xr1A1 LEU 307 H 0.03 0.05 0.15 -0.55 8.37 8.05 1xr1A1 LEU 307 HA 0.03 0.22 0.45 -0.75 4.35 4.30 1xr1A1 LEU 307 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 1xr1A1 LEU 307 HB3 0.01 0.00 0.21 -0.04 1.64 1.82 1xr1A1 LEU 307 HG 0.01 -0.01 0.10 -0.04 1.64 1.71 1xr1A1 LEU 307 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 1xr1A1 LEU 307 HD23 0.01 0.04 0.02 -0.04 0.89 0.92 1xr1A1 SER 308 H 0.03 0.06 -1.25 -0.55 8.46 6.76 1xr1A1 SER 308 HA 0.01 0.21 0.66 -0.75 4.49 4.61 1xr1A1 SER 308 HB2 0.01 -0.05 -0.14 -0.04 3.95 3.73 1xr1A1 SER 308 HB3 0.02 0.02 -0.04 -0.04 3.93 3.88