============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 3 0.840 4.426 17.421 25.559 -99.200 -91.000 PHE 14 1.000 13.979 15.238 27.645 -99.200 -91.000 TRP 18 1.040 18.311 20.181 33.079 -99.200 -91.000 TRP6 18 1.020 17.518 22.164 32.055 -99.200 -91.000 HIS 19 0.900 14.606 22.360 38.229 -99.200 -91.000 PHE 23 1.000 14.040 26.731 31.370 -99.200 -91.000 PHE 26 1.000 18.752 29.452 28.745 -99.200 -91.000 PHE 29 1.000 20.441 36.408 26.002 -99.200 -91.000 TYR 38 0.840 22.184 29.130 13.776 -99.200 -91.000 PHE 42 1.000 16.123 28.645 15.149 -99.200 -91.000 PHE 45 1.000 10.368 24.896 11.701 -99.200 -91.000 PHE 53 1.000 -5.349 30.830 2.746 -99.200 -91.000 HIS 54 0.900 -1.556 26.670 6.702 -99.200 -91.000 TYR 57 0.840 0.214 21.872 11.499 -99.200 -91.000 TYR 58 0.840 -3.935 24.661 13.242 -99.200 -91.000 TYR 59 0.840 -8.447 14.462 10.848 -99.200 -91.000 TYR 74 0.840 8.162 26.311 29.014 -99.200 -91.000 TYR 76 0.840 6.102 24.219 35.332 -99.200 -91.000 PHE 83 1.000 12.883 25.431 26.412 -99.200 -91.000 TYR 97 0.840 0.794 19.496 7.427 -99.200 -91.000 TYR 100 0.840 12.833 11.336 8.262 -99.200 -91.000 PHE 115 1.000 24.119 20.718 19.190 -99.200 -91.000 TYR 127 0.840 35.740 22.881 35.401 -99.200 -91.000 HIS 139 0.900 46.077 12.471 26.219 -99.200 -91.000 TYR 140 0.840 39.136 11.078 28.227 -99.200 -91.000 PHE 175 1.000 30.019 9.516 11.485 -99.200 -91.000 TYR 186 0.840 26.481 16.739 4.281 -99.200 -91.000 TYR 187 0.840 28.748 20.641 1.753 -99.200 -91.000 HIS 191 0.900 20.187 24.508 6.252 -99.200 -91.000 TYR 207 0.840 36.289 23.519 19.196 -99.200 -91.000 TYR 211 0.840 29.296 20.923 28.406 -99.200 -91.000 PHE 213 1.000 36.221 18.169 22.076 -99.200 -91.000 PHE 220 1.000 29.977 11.925 16.909 -99.200 -91.000 HIS 224 0.900 21.516 10.293 14.582 -99.200 -91.000 PHE 226 1.000 22.797 13.799 2.830 -99.200 -91.000 TYR 234 0.840 19.383 7.977 12.049 -99.200 -91.000 TYR 243 0.840 33.745 4.906 23.121 -99.200 -91.000 PHE 244 1.000 32.256 13.813 22.689 -99.200 -91.000 TYR 246 0.840 31.937 4.790 29.028 -99.200 -91.000 PHE 252 1.000 37.128 16.262 29.916 -99.200 -91.000 PHE 253 1.000 32.869 17.520 32.307 -99.200 -91.000 PHE 269 1.000 34.176 27.498 36.239 -99.200 -91.000 PHE 272 1.000 32.261 38.152 26.746 -99.200 -91.000 PHE 274 1.000 30.269 30.477 32.430 -99.200 -91.000 TYR 277 0.840 19.903 33.487 32.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r0sA1 VAL 36 HA 0.00 -0.05 0.16 -0.75 4.13 3.49 2r0sA1 VAL 36 HB -0.00 -0.07 0.04 -0.04 2.12 2.04 2r0sA1 VAL 36 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 2r0sA1 VAL 36 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2r0sA1 ASP 37 H 0.00 0.18 0.02 -0.55 8.40 8.06 2r0sA1 ASP 37 HA 0.04 0.11 0.82 -0.75 4.63 4.83 2r0sA1 ASP 37 HB2 -0.00 0.05 0.05 -0.04 2.71 2.76 2r0sA1 ASP 37 HB3 -0.01 0.07 0.18 -0.04 2.70 2.89 2r0sA1 TYR 38 H 0.16 0.25 0.03 -0.55 8.29 8.17 2r0sA1 TYR 38 HA 0.01 0.12 0.25 -0.75 4.56 4.18 2r0sA1 TYR 38 HB2 0.01 0.06 0.04 -0.04 3.06 3.13 2r0sA1 TYR 38 HB3 0.02 -0.07 0.08 -0.04 2.98 2.96 2r0sA1 TYR 38 HD2 0.04 -0.01 -0.12 -0.04 7.15 7.02 2r0sA1 TYR 38 HE2 0.08 -0.00 -0.21 -0.04 6.85 6.67 2r0sA1 ASN 39 H 0.08 0.02 -0.21 -0.55 8.53 7.87 2r0sA1 ASN 39 HA -0.19 0.12 0.24 -0.75 4.76 4.18 2r0sA1 ASN 39 HB2 0.04 -0.02 -0.01 -0.04 2.88 2.85 2r0sA1 ASN 39 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 2r0sA1 ASN 39 HD21 0.18 0.01 -0.02 -0.04 7.03 7.16 2r0sA1 ASN 39 HD22 0.12 -0.00 0.00 -0.04 7.74 7.82 2r0sA1 ALA 40 H -0.07 0.19 -0.50 -0.55 8.40 7.48 2r0sA1 ALA 40 HA -0.12 0.10 0.61 -0.75 4.34 4.18 2r0sA1 ALA 40 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2r0sA1 PRO 41 HA -0.40 0.07 0.36 -0.51 4.44 3.95 2r0sA1 PRO 41 HB2 -0.55 -0.12 -0.41 -0.04 2.28 1.15 2r0sA1 PRO 41 HB3 -1.75 0.01 -0.07 -0.04 2.02 0.16 2r0sA1 PRO 41 HG2 -0.63 0.03 0.04 -0.04 2.03 1.43 2r0sA1 PRO 41 HG3 -1.04 0.08 0.03 -0.04 2.03 1.06 2r0sA1 PRO 41 HD2 -0.24 -0.00 0.18 -0.04 3.68 3.58 2r0sA1 PRO 41 HD3 -0.24 0.46 0.38 -0.04 3.65 4.22 2r0sA1 LEU 42 H -0.13 0.13 0.11 -0.55 8.37 7.93 2r0sA1 LEU 42 HA -0.06 0.14 0.54 -0.75 4.35 4.21 2r0sA1 LEU 42 HB2 -0.02 -0.08 0.08 -0.04 1.64 1.58 2r0sA1 LEU 42 HB3 -0.02 0.03 0.00 -0.04 1.64 1.61 2r0sA1 LEU 42 HG -0.05 0.02 0.08 -0.04 1.64 1.65 2r0sA1 LEU 42 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2r0sA1 LEU 42 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 2r0sA1 ASN 43 H -0.11 0.05 -0.28 -0.55 8.53 7.65 2r0sA1 ASN 43 HA -0.02 0.27 0.69 -0.75 4.76 4.94 2r0sA1 ASN 43 HB2 0.08 -0.07 0.13 -0.04 2.88 2.99 2r0sA1 ASN 43 HB3 0.06 -0.05 0.03 -0.04 2.79 2.79 2r0sA1 ASN 43 HD21 0.04 0.10 -0.18 -0.04 7.03 6.95 2r0sA1 ASN 43 HD22 0.05 -0.08 -0.14 -0.04 7.74 7.53 2r0sA1 PRO 44 HA -0.22 0.09 0.34 -0.51 4.44 4.14 2r0sA1 PRO 44 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.19 2r0sA1 PRO 44 HB3 -0.12 0.07 0.08 -0.04 2.02 2.01 2r0sA1 PRO 44 HG2 -0.03 -0.02 -0.02 -0.04 2.03 1.93 2r0sA1 PRO 44 HG3 -0.05 0.07 -0.00 -0.04 2.03 2.00 2r0sA1 PRO 44 HD2 -0.04 0.12 0.05 -0.04 3.68 3.76 2r0sA1 PRO 44 HD3 -0.10 0.40 -0.21 -0.04 3.65 3.70 2r0sA1 LYS 45 H 0.02 0.05 -0.45 -0.55 8.42 7.49 2r0sA1 LYS 45 HA 0.06 0.27 0.86 -0.75 4.32 4.76 2r0sA1 LYS 45 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 2r0sA1 LYS 45 HB3 0.03 0.00 -0.06 -0.04 1.79 1.72 2r0sA1 LYS 45 HG2 0.05 -0.04 -0.12 -0.04 1.46 1.31 2r0sA1 LYS 45 HG3 0.06 -0.00 -0.10 -0.04 1.46 1.37 2r0sA1 LYS 45 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 2r0sA1 LYS 45 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 2r0sA1 LYS 45 HE2 0.04 0.00 -0.06 -0.04 2.99 2.94 2r0sA1 LYS 45 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 2r0sA1 SER 46 H 0.12 0.41 -0.22 -0.55 8.46 8.22 2r0sA1 SER 46 HA 0.11 0.09 0.54 -0.75 4.49 4.47 2r0sA1 SER 46 HB2 0.15 0.06 0.10 -0.04 3.95 4.22 2r0sA1 SER 46 HB3 0.28 0.20 0.13 -0.04 3.93 4.51 2r0sA1 GLU 47 H 0.08 0.20 0.17 -0.55 8.60 8.49 2r0sA1 GLU 47 HA 0.08 0.09 0.48 -0.75 4.29 4.18 2r0sA1 GLU 47 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 2r0sA1 GLU 47 HB3 0.03 0.07 0.12 -0.04 1.99 2.17 2r0sA1 GLU 47 HG2 0.02 -0.06 0.06 -0.04 2.34 2.31 2r0sA1 GLU 47 HG3 -0.10 0.05 -0.28 -0.04 2.34 1.97 2r0sA1 LEU 48 H 0.07 0.04 -0.31 -0.55 8.37 7.62 2r0sA1 LEU 48 HA -0.08 0.09 0.33 -0.75 4.35 3.93 2r0sA1 LEU 48 HB2 0.06 -0.02 -0.04 -0.04 1.64 1.61 2r0sA1 LEU 48 HB3 -0.08 0.05 -0.02 -0.04 1.64 1.55 2r0sA1 LEU 48 HG -0.02 -0.08 -0.00 -0.04 1.64 1.50 2r0sA1 LEU 48 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 2r0sA1 LEU 48 HD23 -0.40 0.00 -0.12 -0.04 0.89 0.33 2r0sA1 PHE 49 H 0.27 0.22 -0.48 -0.55 8.34 7.79 2r0sA1 PHE 49 HA 0.11 0.15 0.81 -0.75 4.62 4.94 2r0sA1 PHE 49 HB2 0.05 0.09 0.01 -0.04 3.15 3.26 2r0sA1 PHE 49 HB3 0.04 0.03 0.01 -0.04 3.06 3.10 2r0sA1 PHE 49 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.24 2r0sA1 PHE 49 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 2r0sA1 PHE 49 HZ -0.03 0.00 -0.16 -0.04 7.32 7.10 2r0sA1 LEU 50 H 0.18 0.19 0.00 -0.55 8.37 8.20 2r0sA1 LEU 50 HA 0.11 0.11 0.53 -0.75 4.35 4.34 2r0sA1 LEU 50 HB2 0.09 -0.07 0.03 -0.04 1.64 1.65 2r0sA1 LEU 50 HB3 0.07 -0.06 0.00 -0.04 1.64 1.61 2r0sA1 LEU 50 HG 0.12 0.12 -0.10 -0.04 1.64 1.74 2r0sA1 LEU 50 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 2r0sA1 LEU 50 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.90 2r0sA1 ASP 51 H 0.14 0.44 -0.02 -0.55 8.40 8.41 2r0sA1 ASP 51 HA 0.06 0.05 0.49 -0.75 4.63 4.47 2r0sA1 ASP 51 HB2 0.17 0.15 0.03 -0.04 2.71 3.02 2r0sA1 ASP 51 HB3 0.11 -0.04 -0.15 -0.04 2.70 2.58 2r0sA1 ASP 52 H 0.04 0.11 0.08 -0.55 8.40 8.08 2r0sA1 ASP 52 HA -0.13 0.19 0.64 -0.75 4.63 4.57 2r0sA1 ASP 52 HB2 -0.00 0.04 0.10 -0.04 2.71 2.80 2r0sA1 ASP 52 HB3 0.01 -0.05 0.24 -0.04 2.70 2.86 2r0sA1 TRP 53 H -0.35 0.42 0.05 -0.55 7.97 7.55 2r0sA1 TRP 53 HA -0.14 0.12 0.85 -0.75 4.62 4.70 2r0sA1 TRP 53 HB2 -0.25 0.02 0.01 -0.04 3.23 2.96 2r0sA1 TRP 53 HB3 -0.19 -0.02 -0.11 -0.04 3.23 2.87 2r0sA1 TRP 53 HD1 -0.19 0.14 -0.08 -0.04 7.22 7.05 2r0sA1 TRP 53 HE1 -0.27 0.57 0.17 -0.04 10.20 10.63 2r0sA1 TRP 53 HE3 -0.44 -0.01 -0.39 -0.04 7.59 6.70 2r0sA1 TRP 53 HZ2 -0.22 0.05 -0.02 -0.04 7.44 7.21 2r0sA1 TRP 53 HZ3 -0.84 -0.07 -0.07 -0.04 7.13 6.10 2r0sA1 TRP 53 HH2 -0.20 -0.00 -0.01 -0.04 7.19 6.93 2r0sA1 HIS 54 H 0.08 0.31 0.19 -0.55 8.41 8.45 2r0sA1 HIS 54 HA -0.64 0.11 0.48 -0.75 4.63 3.83 2r0sA1 HIS 54 HB2 -0.17 -0.04 -0.01 -0.04 3.26 3.00 2r0sA1 HIS 54 HB3 -0.28 -0.03 0.00 -0.04 3.20 2.85 2r0sA1 HIS 54 HD2 -0.38 -0.02 0.10 -0.04 6.97 6.63 2r0sA1 HIS 54 HE1 -0.18 -0.05 -0.09 -0.04 7.75 7.38 2r0sA1 ILE 55 H -0.42 0.15 0.08 -0.55 8.25 7.52 2r0sA1 ILE 55 HA -0.08 0.24 0.85 -0.75 4.18 4.44 2r0sA1 ILE 55 HB -0.35 -0.08 0.07 -0.04 1.89 1.49 2r0sA1 ILE 55 HG12 -0.35 0.13 -0.11 -0.04 1.49 1.11 2r0sA1 ILE 55 HG13 -0.05 -0.08 -0.22 -0.04 1.21 0.82 2r0sA1 ILE 55 HG23 -0.37 0.05 -0.18 -0.04 0.93 0.38 2r0sA1 ILE 55 HD13 -0.95 0.00 -0.10 -0.04 0.88 -0.21 2r0sA1 PRO 56 HA 0.05 -0.03 0.38 -0.51 4.44 4.33 2r0sA1 PRO 56 HB2 0.10 0.03 0.02 -0.04 2.28 2.39 2r0sA1 PRO 56 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 2r0sA1 PRO 56 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2r0sA1 PRO 56 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 2r0sA1 PRO 56 HD2 0.05 0.11 0.18 -0.04 3.68 3.98 2r0sA1 PRO 56 HD3 -0.01 0.27 0.25 -0.04 3.65 4.12 2r0sA1 LYS 57 H 0.10 0.10 0.18 -0.55 8.42 8.25 2r0sA1 LYS 57 HA 0.14 -0.02 0.39 -0.75 4.32 4.07 2r0sA1 LYS 57 HB2 0.26 0.16 -0.07 -0.04 1.87 2.18 2r0sA1 LYS 57 HB3 0.16 -0.04 0.18 -0.04 1.79 2.05 2r0sA1 LYS 57 HG2 0.07 -0.01 0.08 -0.04 1.46 1.56 2r0sA1 LYS 57 HG3 0.06 -0.02 -0.11 -0.04 1.46 1.35 2r0sA1 LYS 57 HD2 0.01 0.06 0.01 -0.04 1.69 1.73 2r0sA1 LYS 57 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 2r0sA1 LYS 57 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2r0sA1 LYS 57 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 2r0sA1 PHE 58 H 0.24 0.12 -0.02 -0.55 8.34 8.13 2r0sA1 PHE 58 HA -0.01 0.12 0.17 -0.75 4.62 4.14 2r0sA1 PHE 58 HB2 -0.04 0.22 0.12 -0.04 3.15 3.42 2r0sA1 PHE 58 HB3 -0.00 -0.12 -0.04 -0.04 3.06 2.86 2r0sA1 PHE 58 HD2 -0.12 0.06 -0.04 -0.04 7.28 7.14 2r0sA1 PHE 58 HE2 -0.20 0.05 -0.14 -0.04 7.38 7.06 2r0sA1 PHE 58 HZ -0.30 0.05 -0.02 -0.04 7.32 7.01 2r0sA1 ASN 59 H 0.14 0.01 -0.20 -0.55 8.53 7.93 2r0sA1 ASN 59 HA -0.07 0.15 0.42 -0.75 4.76 4.49 2r0sA1 ASN 59 HB2 0.08 -0.06 0.08 -0.04 2.88 2.93 2r0sA1 ASN 59 HB3 0.05 0.18 0.04 -0.04 2.79 3.01 2r0sA1 ASN 59 HD21 0.08 -0.16 0.13 -0.04 7.03 7.05 2r0sA1 ASN 59 HD22 0.07 0.08 0.06 -0.04 7.74 7.90 2r0sA1 ARG 60 H 0.13 0.10 -0.21 -0.55 8.46 7.93 2r0sA1 ARG 60 HA 0.11 0.05 0.45 -0.75 4.34 4.18 2r0sA1 ARG 60 HB2 0.14 -0.12 0.13 -0.04 1.90 2.01 2r0sA1 ARG 60 HB3 0.31 0.12 0.10 -0.04 1.80 2.28 2r0sA1 ARG 60 HG2 0.16 0.25 -0.00 -0.04 1.67 2.04 2r0sA1 ARG 60 HG3 0.11 -0.07 0.08 -0.04 1.67 1.75 2r0sA1 ARG 60 HD2 0.06 -0.10 0.06 -0.04 3.22 3.20 2r0sA1 ARG 60 HD3 0.07 -0.07 0.07 -0.04 3.22 3.24 2r0sA1 PHE 61 H 0.22 0.49 -0.08 -0.55 8.34 8.41 2r0sA1 PHE 61 HA -0.31 -0.04 0.42 -0.75 4.62 3.93 2r0sA1 PHE 61 HB2 -0.97 0.03 0.01 -0.04 3.15 2.18 2r0sA1 PHE 61 HB3 -0.14 0.14 0.11 -0.04 3.06 3.13 2r0sA1 PHE 61 HD2 -0.63 0.00 -0.10 -0.04 7.28 6.52 2r0sA1 PHE 61 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.23 2r0sA1 PHE 61 HZ -0.04 0.07 -0.20 -0.04 7.32 7.11 2r0sA1 ILE 62 H -0.14 0.56 -0.21 -0.55 8.25 7.91 2r0sA1 ILE 62 HA -0.40 -0.01 0.31 -0.75 4.18 3.33 2r0sA1 ILE 62 HB -0.26 0.12 0.18 -0.04 1.89 1.88 2r0sA1 ILE 62 HG12 -1.66 -0.03 -0.03 -0.04 1.49 -0.27 2r0sA1 ILE 62 HG13 -1.08 0.05 0.02 -0.04 1.21 0.15 2r0sA1 ILE 62 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.70 2r0sA1 ILE 62 HD13 -1.37 -0.03 -0.12 -0.04 0.88 -0.68 2r0sA1 SER 63 H -0.04 0.52 0.01 -0.55 8.46 8.40 2r0sA1 SER 63 HA -0.01 0.02 0.39 -0.75 4.49 4.13 2r0sA1 SER 63 HB2 0.04 0.06 0.17 -0.04 3.95 4.19 2r0sA1 SER 63 HB3 0.03 -0.05 0.02 -0.04 3.93 3.88 2r0sA1 PHE 64 H 0.11 0.57 -0.13 -0.55 8.34 8.34 2r0sA1 PHE 64 HA -0.05 -0.02 0.43 -0.75 4.62 4.23 2r0sA1 PHE 64 HB2 0.03 0.06 0.13 -0.04 3.15 3.33 2r0sA1 PHE 64 HB3 -0.09 0.10 0.19 -0.04 3.06 3.21 2r0sA1 PHE 64 HD2 -0.07 0.05 -0.09 -0.04 7.28 7.13 2r0sA1 PHE 64 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 2r0sA1 PHE 64 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.17 2r0sA1 THR 65 H -0.20 0.67 -0.10 -0.55 8.28 8.09 2r0sA1 THR 65 HA -0.23 -0.03 0.37 -0.75 4.39 3.75 2r0sA1 THR 65 HB -0.48 0.12 0.14 -0.04 4.32 4.06 2r0sA1 THR 65 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.96 2r0sA1 LEU 66 H -0.12 0.70 -0.01 -0.55 8.37 8.40 2r0sA1 LEU 66 HA -0.04 0.02 0.44 -0.75 4.35 4.02 2r0sA1 LEU 66 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 2r0sA1 LEU 66 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.57 2r0sA1 LEU 66 HG 0.06 0.14 0.07 -0.04 1.64 1.87 2r0sA1 LEU 66 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.95 2r0sA1 LEU 66 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.98 2r0sA1 ASP 67 H -0.13 0.63 -0.16 -0.55 8.40 8.19 2r0sA1 ASP 67 HA -0.10 -0.02 0.45 -0.75 4.63 4.20 2r0sA1 ASP 67 HB2 -0.18 0.18 0.16 -0.04 2.71 2.83 2r0sA1 ASP 67 HB3 -0.13 -0.09 -0.01 -0.04 2.70 2.44 2r0sA1 VAL 68 H -0.33 0.53 -0.14 -0.55 8.24 7.75 2r0sA1 VAL 68 HA -0.23 -0.02 0.43 -0.75 4.13 3.56 2r0sA1 VAL 68 HB -0.29 0.16 0.18 -0.04 2.12 2.13 2r0sA1 VAL 68 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 2r0sA1 VAL 68 HG23 -0.61 0.02 0.02 -0.04 0.95 0.34 2r0sA1 LEU 69 H -0.21 0.54 -0.13 -0.55 8.37 8.02 2r0sA1 LEU 69 HA -0.13 -0.01 0.36 -0.75 4.35 3.82 2r0sA1 LEU 69 HB2 -0.36 0.09 0.14 -0.04 1.64 1.47 2r0sA1 LEU 69 HB3 -0.80 -0.01 -0.05 -0.04 1.64 0.74 2r0sA1 LEU 69 HG -0.06 0.11 0.04 -0.04 1.64 1.69 2r0sA1 LEU 69 HD13 0.12 0.00 -0.15 -0.04 0.93 0.86 2r0sA1 LEU 69 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 2r0sA1 ILE 70 H -0.33 0.71 -0.07 -0.55 8.25 8.00 2r0sA1 ILE 70 HA -0.32 0.01 0.31 -0.75 4.18 3.42 2r0sA1 ILE 70 HB -0.11 0.10 0.13 -0.04 1.89 1.97 2r0sA1 ILE 70 HG12 0.13 -0.05 -0.04 -0.04 1.49 1.48 2r0sA1 ILE 70 HG13 -0.09 0.13 0.03 -0.04 1.21 1.24 2r0sA1 ILE 70 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.67 2r0sA1 ILE 70 HD13 0.05 -0.03 -0.12 -0.04 0.88 0.73 2r0sA1 ASP 71 H -0.16 0.53 -0.26 -0.55 8.40 7.95 2r0sA1 ASP 71 HA -0.08 -0.01 0.46 -0.75 4.63 4.25 2r0sA1 ASP 71 HB2 -0.10 -0.03 0.08 -0.04 2.71 2.62 2r0sA1 ASP 71 HB3 -0.13 0.14 0.12 -0.04 2.70 2.79 2r0sA1 LYS 72 H -0.21 0.51 -0.11 -0.55 8.42 8.06 2r0sA1 LYS 72 HA -0.24 -0.00 0.52 -0.75 4.32 3.84 2r0sA1 LYS 72 HB2 -0.26 0.04 0.10 -0.04 1.87 1.71 2r0sA1 LYS 72 HB3 -0.47 0.07 0.10 -0.04 1.79 1.45 2r0sA1 LYS 72 HG2 -1.28 0.00 -0.12 -0.04 1.46 0.02 2r0sA1 LYS 72 HG3 -0.38 -0.06 0.07 -0.04 1.46 1.05 2r0sA1 LYS 72 HD2 -0.15 -0.05 -0.02 -0.04 1.69 1.43 2r0sA1 LYS 72 HD3 -0.17 0.02 -0.05 -0.04 1.68 1.44 2r0sA1 LYS 72 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2r0sA1 LYS 72 HE3 -0.18 0.03 -0.04 -0.04 2.99 2.76 2r0sA1 TYR 73 H -0.12 0.67 -0.22 -0.55 8.29 8.07 2r0sA1 TYR 73 HA 0.02 0.12 0.83 -0.75 4.56 4.78 2r0sA1 TYR 73 HB2 0.07 0.09 0.12 -0.04 3.06 3.30 2r0sA1 TYR 73 HB3 0.21 -0.11 0.12 -0.04 2.98 3.16 2r0sA1 TYR 73 HD2 -0.05 0.03 -0.01 -0.04 7.15 7.08 2r0sA1 TYR 73 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.80 2r0sA1 LYS 74 H 0.02 0.25 -0.19 -0.55 8.42 7.94 2r0sA1 LYS 74 HA 0.07 0.31 0.28 -0.75 4.32 4.23 2r0sA1 LYS 74 HB2 0.02 -0.08 0.12 -0.04 1.87 1.88 2r0sA1 LYS 74 HB3 0.03 -0.07 0.01 -0.04 1.79 1.72 2r0sA1 LYS 74 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 2r0sA1 LYS 74 HG3 -0.03 0.25 0.06 -0.04 1.46 1.70 2r0sA1 LYS 74 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2r0sA1 LYS 74 HD3 -0.01 -0.08 0.02 -0.04 1.68 1.57 2r0sA1 LYS 74 HE2 -0.02 -0.09 0.03 -0.04 2.99 2.86 2r0sA1 LYS 74 HE3 -0.03 -0.03 0.06 -0.04 2.99 2.94 2r0sA1 ASP 75 H 0.06 0.10 -0.12 -0.55 8.40 7.89 2r0sA1 ASP 75 HA 0.04 0.05 0.39 -0.75 4.63 4.36 2r0sA1 ASP 75 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 2r0sA1 ASP 75 HB3 -0.03 0.06 0.02 -0.04 2.70 2.71 2r0sA1 ILE 76 H 0.11 0.07 -0.20 -0.55 8.25 7.68 2r0sA1 ILE 76 HA 0.04 0.06 0.41 -0.75 4.18 3.94 2r0sA1 ILE 76 HB 0.32 0.09 0.07 -0.04 1.89 2.33 2r0sA1 ILE 76 HG12 -0.20 0.05 0.01 -0.04 1.49 1.30 2r0sA1 ILE 76 HG13 -0.04 -0.14 0.02 -0.04 1.21 1.01 2r0sA1 ILE 76 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.64 2r0sA1 ILE 76 HD13 0.08 0.02 -0.03 -0.04 0.88 0.91 2r0sA1 PHE 77 H 0.43 0.51 -0.17 -0.55 8.34 8.55 2r0sA1 PHE 77 HA 0.20 0.12 0.28 -0.75 4.62 4.47 2r0sA1 PHE 77 HB2 0.09 0.20 0.05 -0.04 3.15 3.44 2r0sA1 PHE 77 HB3 0.09 -0.11 -0.05 -0.04 3.06 2.94 2r0sA1 PHE 77 HD2 0.07 0.00 -0.04 -0.04 7.28 7.27 2r0sA1 PHE 77 HE2 -0.10 -0.00 -0.07 -0.04 7.38 7.17 2r0sA1 PHE 77 HZ -0.07 0.06 -0.04 -0.04 7.32 7.23 2r0sA1 LYS 78 H 0.17 0.44 -0.18 -0.55 8.42 8.31 2r0sA1 LYS 78 HA 0.10 -0.03 0.24 -0.75 4.32 3.87 2r0sA1 LYS 78 HB2 0.03 -0.10 0.09 -0.04 1.87 1.84 2r0sA1 LYS 78 HB3 0.06 0.21 0.16 -0.04 1.79 2.19 2r0sA1 LYS 78 HG2 0.04 0.31 0.12 -0.04 1.46 1.90 2r0sA1 LYS 78 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.30 2r0sA1 LYS 78 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.57 2r0sA1 LYS 78 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 2r0sA1 LYS 78 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2r0sA1 LYS 78 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 2r0sA1 ASP 79 H -0.01 0.28 -0.30 -0.55 8.40 7.83 2r0sA1 ASP 79 HA -0.21 0.02 0.41 -0.75 4.63 4.10 2r0sA1 ASP 79 HB2 -0.60 0.13 0.03 -0.04 2.71 2.23 2r0sA1 ASP 79 HB3 -0.56 -0.02 0.14 -0.04 2.70 2.21 2r0sA1 PHE 80 H 0.08 0.58 -0.36 -0.55 8.34 8.09 2r0sA1 PHE 80 HA -0.04 0.23 0.85 -0.75 4.62 4.90 2r0sA1 PHE 80 HB2 -0.09 0.09 0.03 -0.04 3.15 3.15 2r0sA1 PHE 80 HB3 -0.06 -0.06 0.12 -0.04 3.06 3.01 2r0sA1 PHE 80 HD2 -0.10 0.04 -0.01 -0.04 7.28 7.17 2r0sA1 PHE 80 HE2 -0.07 0.06 -0.02 -0.04 7.38 7.31 2r0sA1 PHE 80 HZ -0.06 0.13 0.03 -0.04 7.32 7.37 2r0sA1 ILE 81 H 0.06 0.30 -0.02 -0.55 8.25 8.04 2r0sA1 ILE 81 HA 0.11 -0.02 0.58 -0.75 4.18 4.10 2r0sA1 ILE 81 HB 0.05 0.08 0.15 -0.04 1.89 2.13 2r0sA1 ILE 81 HG12 0.14 -0.04 -0.04 -0.04 1.49 1.51 2r0sA1 ILE 81 HG13 0.16 0.19 -0.06 -0.04 1.21 1.46 2r0sA1 ILE 81 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 2r0sA1 ILE 81 HD13 0.08 0.00 -0.04 -0.04 0.88 0.87 2r0sA1 LYS 82 H -0.01 0.21 -0.03 -0.55 8.42 8.03 2r0sA1 LYS 82 HA 0.02 0.05 0.76 -0.75 4.32 4.39 2r0sA1 LYS 82 HB2 -0.03 0.01 0.02 -0.04 1.87 1.84 2r0sA1 LYS 82 HB3 -0.01 0.13 -0.01 -0.04 1.79 1.86 2r0sA1 LYS 82 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 2r0sA1 LYS 82 HG3 0.01 -0.05 -0.13 -0.04 1.46 1.25 2r0sA1 LYS 82 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2r0sA1 LYS 82 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2r0sA1 LYS 82 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2r0sA1 LYS 82 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2r0sA1 LEU 83 H 0.02 0.03 0.06 -0.55 8.37 7.94 2r0sA1 LEU 83 HA -0.05 0.17 0.56 -0.75 4.35 4.27 2r0sA1 LEU 83 HB2 0.06 -0.11 -0.00 -0.04 1.64 1.55 2r0sA1 LEU 83 HB3 0.13 0.13 -0.01 -0.04 1.64 1.85 2r0sA1 LEU 83 HG 0.06 -0.08 -0.04 -0.04 1.64 1.54 2r0sA1 LEU 83 HD13 0.12 -0.00 -0.07 -0.04 0.93 0.94 2r0sA1 LEU 83 HD23 0.09 0.05 -0.20 -0.04 0.89 0.78 2r0sA1 PRO 84 HA -0.29 0.04 0.55 -0.51 4.44 4.23 2r0sA1 PRO 84 HB2 -1.09 0.04 -0.08 -0.04 2.28 1.11 2r0sA1 PRO 84 HB3 -0.84 0.04 0.09 -0.04 2.02 1.27 2r0sA1 PRO 84 HG2 -1.15 0.01 0.03 -0.04 2.03 0.88 2r0sA1 PRO 84 HG3 -1.34 0.07 0.06 -0.04 2.03 0.78 2r0sA1 PRO 84 HD2 -0.28 0.05 0.18 -0.04 3.68 3.58 2r0sA1 PRO 84 HD3 -0.39 0.23 0.18 -0.04 3.65 3.63 2r0sA1 SER 85 H -0.01 0.09 0.10 -0.55 8.46 8.09 2r0sA1 SER 85 HA 0.10 0.05 0.29 -0.75 4.49 4.17 2r0sA1 SER 85 HB2 0.19 -0.07 0.07 -0.04 3.95 4.10 2r0sA1 SER 85 HB3 0.17 0.10 0.12 -0.04 3.93 4.27 2r0sA1 ARG 86 H 0.03 0.14 0.15 -0.55 8.46 8.22 2r0sA1 ARG 86 HA -0.02 0.19 0.53 -0.75 4.34 4.29 2r0sA1 ARG 86 HB2 -0.10 -0.06 0.15 -0.04 1.90 1.84 2r0sA1 ARG 86 HB3 -0.13 0.02 -0.03 -0.04 1.80 1.62 2r0sA1 ARG 86 HG2 -0.95 0.10 0.04 -0.04 1.67 0.82 2r0sA1 ARG 86 HG3 -0.34 -0.00 0.04 -0.04 1.67 1.33 2r0sA1 ARG 86 HD2 -0.24 -0.04 -0.01 -0.04 3.22 2.89 2r0sA1 ARG 86 HD3 -0.40 -0.01 0.01 -0.04 3.22 2.79 2r0sA1 LYS 87 H 0.04 0.05 -0.12 -0.55 8.42 7.83 2r0sA1 LYS 87 HA -0.11 0.08 0.21 -0.75 4.32 3.74 2r0sA1 LYS 87 HB2 -0.08 0.01 0.07 -0.04 1.87 1.83 2r0sA1 LYS 87 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2r0sA1 LYS 87 HG2 -1.01 0.03 -0.25 -0.04 1.46 0.19 2r0sA1 LYS 87 HG3 -0.40 0.02 -0.01 -0.04 1.46 1.02 2r0sA1 LYS 87 HD2 -0.13 -0.00 -0.00 -0.04 1.69 1.52 2r0sA1 LYS 87 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 2r0sA1 LYS 87 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2r0sA1 LYS 87 HE3 -0.25 0.01 -0.05 -0.04 2.99 2.66 2r0sA1 PHE 88 H 0.23 0.09 -0.42 -0.55 8.34 7.69 2r0sA1 PHE 88 HA -0.08 0.20 0.82 -0.75 4.62 4.80 2r0sA1 PHE 88 HB2 -0.14 -0.03 0.02 -0.04 3.15 2.96 2r0sA1 PHE 88 HB3 -0.39 0.02 0.14 -0.04 3.06 2.78 2r0sA1 PHE 88 HD2 -0.04 -0.02 -0.00 -0.04 7.28 7.18 2r0sA1 PHE 88 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 2r0sA1 PHE 88 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2r0sA1 HIS 89 H 0.21 0.43 -0.31 -0.55 8.41 8.19 2r0sA1 HIS 89 HA 0.18 0.14 0.91 -0.75 4.63 5.10 2r0sA1 HIS 89 HB2 0.22 0.18 0.03 -0.04 3.26 3.66 2r0sA1 HIS 89 HB3 0.03 -0.10 0.08 -0.04 3.20 3.16 2r0sA1 HIS 89 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 2r0sA1 HIS 89 HE1 0.02 -0.06 -0.02 -0.04 7.75 7.65 2r0sA1 PRO 90 HA 0.20 0.15 0.32 -0.51 4.44 4.60 2r0sA1 PRO 90 HB2 0.07 0.03 -0.01 -0.04 2.28 2.34 2r0sA1 PRO 90 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 2r0sA1 PRO 90 HG2 0.08 -0.02 0.09 -0.04 2.03 2.14 2r0sA1 PRO 90 HG3 0.04 0.08 0.04 -0.04 2.03 2.14 2r0sA1 PRO 90 HD2 0.12 0.10 0.07 -0.04 3.68 3.92 2r0sA1 PRO 90 HD3 0.06 0.17 -0.25 -0.04 3.65 3.59 2r0sA1 GLN 91 H 0.19 0.17 0.01 -0.55 8.47 8.29 2r0sA1 GLN 91 HA 0.25 0.10 0.46 -0.75 4.36 4.42 2r0sA1 GLN 91 HB2 0.25 0.02 0.07 -0.04 2.15 2.44 2r0sA1 GLN 91 HB3 0.24 0.07 0.07 -0.04 2.02 2.36 2r0sA1 GLN 91 HG2 0.11 -0.04 0.05 -0.04 2.40 2.48 2r0sA1 GLN 91 HG3 0.10 0.03 0.03 -0.04 2.39 2.52 2r0sA1 GLN 91 HE21 -0.09 0.02 -0.01 -0.04 6.97 6.85 2r0sA1 GLN 91 HE22 0.24 0.04 0.04 -0.04 7.69 7.97 2r0sA1 TYR 92 H 0.31 0.07 -0.40 -0.55 8.29 7.72 2r0sA1 TYR 92 HA -0.20 0.10 0.50 -0.75 4.56 4.22 2r0sA1 TYR 92 HB2 -0.53 -0.05 0.06 -0.04 3.06 2.50 2r0sA1 TYR 92 HB3 -0.26 0.17 0.07 -0.04 2.98 2.91 2r0sA1 TYR 92 HD2 -1.97 0.01 -0.13 -0.04 7.15 5.02 2r0sA1 TYR 92 HE2 -0.45 0.01 -0.06 -0.04 6.85 6.31 2r0sA1 TYR 93 H 0.31 0.36 -0.09 -0.55 8.29 8.32 2r0sA1 TYR 93 HA -0.00 0.16 0.55 -0.75 4.56 4.52 2r0sA1 TYR 93 HB2 0.12 0.05 0.13 -0.04 3.06 3.32 2r0sA1 TYR 93 HB3 0.08 -0.02 0.09 -0.04 2.98 3.08 2r0sA1 TYR 93 HD2 0.12 0.19 0.06 -0.04 7.15 7.49 2r0sA1 TYR 93 HE2 0.05 0.05 -0.16 -0.04 6.85 6.76 2r0sA1 TYR 94 H 0.25 0.17 -0.35 -0.55 8.29 7.82 2r0sA1 TYR 94 HA 0.05 0.07 0.67 -0.75 4.56 4.60 2r0sA1 TYR 94 HB2 0.06 -0.05 0.06 -0.04 3.06 3.09 2r0sA1 TYR 94 HB3 0.06 0.08 0.15 -0.04 2.98 3.23 2r0sA1 TYR 94 HD2 0.04 0.01 0.01 -0.04 7.15 7.17 2r0sA1 TYR 94 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 2r0sA1 LYS 95 H -0.01 0.33 -0.16 -0.55 8.42 8.03 2r0sA1 LYS 95 HA -0.32 0.01 0.32 -0.75 4.32 3.57 2r0sA1 LYS 95 HB2 0.07 0.11 0.19 -0.04 1.87 2.20 2r0sA1 LYS 95 HB3 -0.08 0.03 0.07 -0.04 1.79 1.78 2r0sA1 LYS 95 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.37 2r0sA1 LYS 95 HG3 -0.08 -0.08 0.05 -0.04 1.46 1.32 2r0sA1 LYS 95 HD2 0.16 -0.00 0.02 -0.04 1.69 1.83 2r0sA1 LYS 95 HD3 0.03 0.11 0.04 -0.04 1.68 1.82 2r0sA1 LYS 95 HE2 0.06 -0.06 0.02 -0.04 2.99 2.97 2r0sA1 LYS 95 HE3 0.15 0.01 0.03 -0.04 2.99 3.13 2r0sA1 ILE 96 H -0.30 0.45 -0.09 -0.55 8.25 7.77 2r0sA1 ILE 96 HA -0.19 0.07 0.52 -0.75 4.18 3.82 2r0sA1 ILE 96 HB -0.75 0.06 0.07 -0.04 1.89 1.23 2r0sA1 ILE 96 HG12 -0.76 0.05 0.05 -0.04 1.49 0.78 2r0sA1 ILE 96 HG13 -1.14 -0.05 -0.03 -0.04 1.21 -0.05 2r0sA1 ILE 96 HG23 -0.21 -0.04 -0.34 -0.04 0.93 0.30 2r0sA1 ILE 96 HD13 -0.15 0.01 -0.14 -0.04 0.88 0.56 2r0sA1 GLN 97 H -0.09 0.17 0.16 -0.55 8.47 8.16 2r0sA1 GLN 97 HA -0.04 0.11 0.19 -0.75 4.36 3.86 2r0sA1 GLN 97 HB2 -0.03 -0.02 0.08 -0.04 2.15 2.14 2r0sA1 GLN 97 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.94 2r0sA1 GLN 97 HG2 -0.07 0.10 0.12 -0.04 2.40 2.51 2r0sA1 GLN 97 HG3 -0.04 -0.04 0.05 -0.04 2.39 2.32 2r0sA1 GLN 97 HE21 -0.15 0.02 -0.06 -0.04 6.97 6.74 2r0sA1 GLN 97 HE22 -0.14 0.20 -0.01 -0.04 7.69 7.71 2r0sA1 GLN 98 H -0.04 0.05 -0.18 -0.55 8.47 7.75 2r0sA1 GLN 98 HA -0.01 0.22 0.82 -0.75 4.36 4.64 2r0sA1 GLN 98 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.10 2r0sA1 GLN 98 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2r0sA1 GLN 98 HG2 -0.08 0.07 0.04 -0.04 2.40 2.39 2r0sA1 GLN 98 HG3 -0.08 -0.04 -0.20 -0.04 2.39 2.03 2r0sA1 GLN 98 HE21 -0.96 -0.04 -0.04 -0.04 6.97 5.89 2r0sA1 GLN 98 HE22 -0.14 -0.02 -0.03 -0.04 7.69 7.46 2r0sA1 PRO 99 HA 0.06 0.10 0.26 -0.51 4.44 4.36 2r0sA1 PRO 99 HB2 0.19 -0.02 0.03 -0.04 2.28 2.43 2r0sA1 PRO 99 HB3 0.18 0.02 0.04 -0.04 2.02 2.21 2r0sA1 PRO 99 HG2 0.35 -0.01 0.01 -0.04 2.03 2.33 2r0sA1 PRO 99 HG3 -0.00 0.11 -0.04 -0.04 2.03 2.06 2r0sA1 PRO 99 HD2 0.08 0.05 0.04 -0.04 3.68 3.81 2r0sA1 PRO 99 HD3 0.02 0.30 -0.41 -0.04 3.65 3.52 2r0sA1 SER 101 HA 0.09 0.14 0.15 -0.75 4.49 4.13 2r0sA1 SER 101 HB2 0.06 0.15 -0.49 -0.04 3.95 3.62 2r0sA1 SER 101 HB3 0.05 -0.01 -0.26 -0.04 3.93 3.67 2r0sA1 ILE 102 H 0.11 0.80 0.30 -0.55 8.25 8.91 2r0sA1 ILE 102 HA 0.10 0.05 0.50 -0.75 4.18 4.07 2r0sA1 ILE 102 HB 0.14 -0.01 0.15 -0.04 1.89 2.12 2r0sA1 ILE 102 HG12 0.14 -0.04 0.00 -0.04 1.49 1.55 2r0sA1 ILE 102 HG13 0.12 0.10 0.02 -0.04 1.21 1.42 2r0sA1 ILE 102 HG23 0.12 -0.02 -0.12 -0.04 0.93 0.87 2r0sA1 ILE 102 HD13 0.29 -0.01 -0.13 -0.04 0.88 0.99 2r0sA1 ASN 103 H 0.08 0.62 0.07 -0.55 8.53 8.75 2r0sA1 ASN 103 HA 0.06 0.02 0.47 -0.75 4.76 4.55 2r0sA1 ASN 103 HB2 0.05 0.07 0.16 -0.04 2.88 3.12 2r0sA1 ASN 103 HB3 0.05 -0.04 -0.04 -0.04 2.79 2.71 2r0sA1 ASN 103 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.90 2r0sA1 ASN 103 HD22 0.03 -0.04 -0.04 -0.04 7.74 7.64 2r0sA1 GLU 104 H 0.07 0.18 -0.33 -0.55 8.60 7.98 2r0sA1 GLU 104 HA 0.07 -0.01 0.39 -0.75 4.29 3.98 2r0sA1 GLU 104 HB2 0.07 -0.10 0.04 -0.04 2.09 2.06 2r0sA1 GLU 104 HB3 0.08 0.32 0.18 -0.04 1.99 2.53 2r0sA1 GLU 104 HG2 0.07 0.09 0.01 -0.04 2.34 2.47 2r0sA1 GLU 104 HG3 0.09 0.01 -0.18 -0.04 2.34 2.21 2r0sA1 ILE 105 H 0.12 0.59 -0.10 -0.55 8.25 8.30 2r0sA1 ILE 105 HA 0.29 -0.01 0.37 -0.75 4.18 4.08 2r0sA1 ILE 105 HB 0.14 0.09 0.14 -0.04 1.89 2.21 2r0sA1 ILE 105 HG12 0.14 -0.09 -0.06 -0.04 1.49 1.44 2r0sA1 ILE 105 HG13 0.11 0.17 0.00 -0.04 1.21 1.45 2r0sA1 ILE 105 HG23 0.26 -0.03 -0.15 -0.04 0.93 0.97 2r0sA1 ILE 105 HD13 -0.03 0.01 -0.23 -0.04 0.88 0.59 2r0sA1 LYS 106 H 0.12 0.63 -0.15 -0.55 8.42 8.47 2r0sA1 LYS 106 HA 0.11 -0.02 0.43 -0.75 4.32 4.09 2r0sA1 LYS 106 HB2 0.07 0.10 0.15 -0.04 1.87 2.15 2r0sA1 LYS 106 HB3 0.06 -0.08 0.02 -0.04 1.79 1.74 2r0sA1 LYS 106 HG2 0.05 -0.10 0.00 -0.04 1.46 1.37 2r0sA1 LYS 106 HG3 0.09 0.06 -0.01 -0.04 1.46 1.56 2r0sA1 LYS 106 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.58 2r0sA1 LYS 106 HD3 0.06 0.01 -0.15 -0.04 1.68 1.56 2r0sA1 LYS 106 HE2 0.04 0.03 -0.03 -0.04 2.99 2.99 2r0sA1 LYS 106 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 2r0sA1 SER 107 H 0.09 0.38 -0.45 -0.55 8.46 7.94 2r0sA1 SER 107 HA 0.04 0.01 0.57 -0.75 4.49 4.35 2r0sA1 SER 107 HB2 0.03 -0.14 0.10 -0.04 3.95 3.90 2r0sA1 SER 107 HB3 0.05 0.05 0.09 -0.04 3.93 4.07 2r0sA1 ARG 108 H 0.10 0.41 -0.35 -0.55 8.46 8.07 2r0sA1 ARG 108 HA -0.06 0.02 0.50 -0.75 4.34 4.05 2r0sA1 ARG 108 HB2 0.02 0.15 0.08 -0.04 1.90 2.11 2r0sA1 ARG 108 HB3 -0.46 -0.03 -0.03 -0.04 1.80 1.24 2r0sA1 ARG 108 HG2 -0.04 -0.09 -0.03 -0.04 1.67 1.47 2r0sA1 ARG 108 HG3 0.04 0.19 -0.05 -0.04 1.67 1.81 2r0sA1 ARG 108 HD2 0.18 0.02 -0.12 -0.04 3.22 3.25 2r0sA1 ARG 108 HD3 0.03 -0.05 -0.06 -0.04 3.22 3.10 2r0sA1 ASP 109 H -0.14 0.13 0.16 -0.55 8.40 8.00 2r0sA1 ASP 109 HA -0.01 0.08 0.81 -0.75 4.63 4.76 2r0sA1 ASP 109 HB2 0.01 0.08 0.08 -0.04 2.71 2.84 2r0sA1 ASP 109 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 2r0sA1 TYR 110 H 0.13 0.09 0.11 -0.55 8.29 8.07 2r0sA1 TYR 110 HA -0.09 0.20 0.69 -0.75 4.56 4.61 2r0sA1 TYR 110 HB2 -0.13 -0.02 -0.07 -0.04 3.06 2.80 2r0sA1 TYR 110 HB3 0.16 -0.02 0.09 -0.04 2.98 3.16 2r0sA1 TYR 110 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 2r0sA1 TYR 110 HE2 0.18 0.20 -0.19 -0.04 6.85 7.00 2r0sA1 GLU 111 H 0.16 0.10 0.01 -0.55 8.60 8.33 2r0sA1 GLU 111 HA 0.09 0.20 0.81 -0.75 4.29 4.64 2r0sA1 GLU 111 HB2 0.12 0.05 0.23 -0.04 2.09 2.44 2r0sA1 GLU 111 HB3 0.09 0.04 0.18 -0.04 1.99 2.26 2r0sA1 GLU 111 HG2 0.20 -0.00 0.05 -0.04 2.34 2.54 2r0sA1 GLU 111 HG3 0.15 -0.05 0.04 -0.04 2.34 2.44 2r0sA1 TYR 112 H -0.24 0.59 -0.03 -0.55 8.29 8.05 2r0sA1 TYR 112 HA -0.01 0.14 0.52 -0.75 4.56 4.46 2r0sA1 TYR 112 HB2 0.01 -0.07 0.10 -0.04 3.06 3.06 2r0sA1 TYR 112 HB3 0.02 0.16 -0.15 -0.04 2.98 2.96 2r0sA1 TYR 112 HD2 0.04 -0.14 -0.34 -0.04 7.15 6.67 2r0sA1 TYR 112 HE2 0.02 0.22 -0.22 -0.04 6.85 6.83 2r0sA1 GLU 113 H 0.19 0.16 0.13 -0.55 8.60 8.54 2r0sA1 GLU 113 HA -0.02 0.12 0.22 -0.75 4.29 3.85 2r0sA1 GLU 113 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 2r0sA1 GLU 113 HB3 0.10 -0.04 0.17 -0.04 1.99 2.17 2r0sA1 GLU 113 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 2r0sA1 GLU 113 HG3 0.07 0.04 -0.32 -0.04 2.34 2.09 2r0sA1 ASP 114 H 0.33 0.05 -0.09 -0.55 8.40 8.15 2r0sA1 ASP 114 HA 0.01 0.21 0.62 -0.75 4.63 4.71 2r0sA1 ASP 114 HB2 0.36 -0.01 0.02 -0.04 2.71 3.03 2r0sA1 ASP 114 HB3 0.18 0.01 0.15 -0.04 2.70 2.99 2r0sA1 GLY 115 H -0.43 0.33 -0.58 -0.55 8.43 7.20 2r0sA1 GLY 115 HA2 -0.38 -0.04 0.41 -0.51 4.01 3.48 2r0sA1 GLY 115 HA3 -0.40 0.37 0.38 -0.51 4.01 3.85 2r0sA1 PRO 116 HA -0.29 0.01 0.45 -0.51 4.44 4.11 2r0sA1 PRO 116 HB2 -1.10 0.06 0.15 -0.04 2.28 1.35 2r0sA1 PRO 116 HB3 -2.56 0.02 0.11 -0.04 2.02 -0.45 2r0sA1 PRO 116 HG2 -1.70 0.35 0.28 -0.04 2.03 0.91 2r0sA1 PRO 116 HG3 -1.38 -0.14 0.19 -0.04 2.03 0.66 2r0sA1 PRO 116 HD2 -0.42 0.22 0.06 -0.04 3.68 3.50 2r0sA1 PRO 116 HD3 -0.32 0.14 0.21 -0.04 3.65 3.64 2r0sA1 SER 117 H -0.24 0.18 -0.15 -0.55 8.46 7.70 2r0sA1 SER 117 HA -0.17 0.07 0.46 -0.75 4.49 4.10 2r0sA1 SER 117 HB2 -0.04 0.08 0.13 -0.04 3.95 4.07 2r0sA1 SER 117 HB3 0.01 0.02 0.15 -0.04 3.93 4.08 2r0sA1 ASN 118 H 0.13 0.57 -0.03 -0.55 8.53 8.66 2r0sA1 ASN 118 HA 0.27 0.03 0.45 -0.75 4.76 4.76 2r0sA1 ASN 118 HB2 0.41 0.04 0.11 -0.04 2.88 3.40 2r0sA1 ASN 118 HB3 0.46 -0.01 -0.01 -0.04 2.79 3.19 2r0sA1 ASN 118 HD21 0.31 -0.06 -0.06 -0.04 7.03 7.17 2r0sA1 ASN 118 HD22 0.56 -0.03 -0.11 -0.04 7.74 8.13 2r0sA1 PHE 119 H 0.25 0.70 -0.11 -0.55 8.34 8.63 2r0sA1 PHE 119 HA -0.51 0.02 0.44 -0.75 4.62 3.82 2r0sA1 PHE 119 HB2 -0.87 -0.04 0.07 -0.04 3.15 2.27 2r0sA1 PHE 119 HB3 0.01 0.16 0.19 -0.04 3.06 3.38 2r0sA1 PHE 119 HD2 -0.41 0.04 -0.06 -0.04 7.28 6.81 2r0sA1 PHE 119 HE2 -0.00 0.00 -0.09 -0.04 7.38 7.25 2r0sA1 PHE 119 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 2r0sA1 LEU 120 H 0.11 0.62 -0.02 -0.55 8.37 8.54 2r0sA1 LEU 120 HA -0.23 -0.02 0.40 -0.75 4.35 3.75 2r0sA1 LEU 120 HB2 -0.14 0.13 0.16 -0.04 1.64 1.75 2r0sA1 LEU 120 HB3 0.05 -0.09 0.00 -0.04 1.64 1.56 2r0sA1 LEU 120 HG 0.29 0.13 0.10 -0.04 1.64 2.11 2r0sA1 LEU 120 HD13 -0.33 -0.03 -0.10 -0.04 0.93 0.42 2r0sA1 LEU 120 HD23 0.14 -0.03 -0.01 -0.04 0.89 0.94 2r0sA1 LEU 121 H 0.06 0.65 -0.16 -0.55 8.37 8.38 2r0sA1 LEU 121 HA -0.07 -0.01 0.40 -0.75 4.35 3.91 2r0sA1 LEU 121 HB2 -0.16 0.02 0.10 -0.04 1.64 1.57 2r0sA1 LEU 121 HB3 -1.05 0.05 -0.01 -0.04 1.64 0.59 2r0sA1 LEU 121 HG 0.20 0.12 0.04 -0.04 1.64 1.95 2r0sA1 LEU 121 HD13 -0.17 -0.03 -0.11 -0.04 0.93 0.57 2r0sA1 LEU 121 HD23 -0.16 0.06 -0.15 -0.04 0.89 0.60 2r0sA1 ASP 122 H 0.09 0.58 -0.18 -0.55 8.40 8.34 2r0sA1 ASP 122 HA 0.25 0.00 0.39 -0.75 4.63 4.51 2r0sA1 ASP 122 HB2 0.06 0.10 0.23 -0.04 2.71 3.05 2r0sA1 ASP 122 HB3 0.14 -0.04 -0.00 -0.04 2.70 2.76 2r0sA1 VAL 123 H -0.31 0.69 -0.04 -0.55 8.24 8.03 2r0sA1 VAL 123 HA -0.16 0.01 0.39 -0.75 4.13 3.62 2r0sA1 VAL 123 HB -0.36 0.11 0.17 -0.04 2.12 2.00 2r0sA1 VAL 123 HG13 -0.15 -0.03 -0.11 -0.04 0.97 0.64 2r0sA1 VAL 123 HG23 -0.81 0.01 -0.01 -0.04 0.95 0.10 2r0sA1 GLU 124 H -0.07 0.61 -0.13 -0.55 8.60 8.46 2r0sA1 GLU 124 HA -0.07 -0.02 0.44 -0.75 4.29 3.89 2r0sA1 GLU 124 HB2 -0.04 0.15 0.13 -0.04 2.09 2.29 2r0sA1 GLU 124 HB3 -0.04 -0.08 0.10 -0.04 1.99 1.93 2r0sA1 GLU 124 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.27 2r0sA1 GLU 124 HG3 0.01 0.29 0.09 -0.04 2.34 2.70 2r0sA1 LEU 125 H 0.02 0.57 -0.23 -0.55 8.37 8.19 2r0sA1 LEU 125 HA 0.05 -0.09 0.53 -0.75 4.35 4.08 2r0sA1 LEU 125 HB2 0.10 0.34 0.13 -0.04 1.64 2.16 2r0sA1 LEU 125 HB3 0.09 -0.03 0.01 -0.04 1.64 1.66 2r0sA1 LEU 125 HG 0.29 0.19 0.06 -0.04 1.64 2.13 2r0sA1 LEU 125 HD13 0.17 0.03 -0.00 -0.04 0.93 1.09 2r0sA1 LEU 125 HD23 0.17 -0.05 -0.00 -0.04 0.89 0.97 2r0sA1 LEU 126 H -0.02 0.51 -0.30 -0.55 8.37 8.02 2r0sA1 LEU 126 HA 0.07 0.01 0.42 -0.75 4.35 4.09 2r0sA1 LEU 126 HB2 -0.16 0.12 0.12 -0.04 1.64 1.68 2r0sA1 LEU 126 HB3 -0.18 -0.06 0.04 -0.04 1.64 1.40 2r0sA1 LEU 126 HG -0.03 0.14 0.10 -0.04 1.64 1.82 2r0sA1 LEU 126 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.75 2r0sA1 LEU 126 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.86 2r0sA1 THR 127 H -0.08 0.28 -0.15 -0.55 8.28 7.78 2r0sA1 THR 127 HA -0.04 0.13 1.00 -0.75 4.39 4.72 2r0sA1 THR 127 HB -0.15 0.14 0.11 -0.04 4.32 4.38 2r0sA1 THR 127 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 2r0sA1 LYS 128 H -0.01 0.66 0.16 -0.55 8.42 8.69 2r0sA1 LYS 128 HA 0.02 0.02 0.41 -0.75 4.32 4.02 2r0sA1 LYS 128 HB2 0.02 0.00 0.14 -0.04 1.87 2.00 2r0sA1 LYS 128 HB3 0.02 -0.06 -0.04 -0.04 1.79 1.67 2r0sA1 LYS 128 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.37 2r0sA1 LYS 128 HG3 -0.01 0.10 0.03 -0.04 1.46 1.54 2r0sA1 LYS 128 HD2 0.00 -0.01 -0.22 -0.04 1.69 1.41 2r0sA1 LYS 128 HD3 -0.00 -0.06 -0.16 -0.04 1.68 1.42 2r0sA1 LYS 128 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.81 2r0sA1 LYS 128 HE3 -0.05 -0.13 -0.07 -0.04 2.99 2.70 2r0sA1 ASN 129 H 0.04 0.74 -0.03 -0.55 8.53 8.74 2r0sA1 ASN 129 HA 0.00 0.02 0.38 -0.75 4.76 4.41 2r0sA1 ASN 129 HB2 0.09 0.18 0.07 -0.04 2.88 3.18 2r0sA1 ASN 129 HB3 0.03 -0.08 -0.05 -0.04 2.79 2.66 2r0sA1 ASN 129 HD21 0.04 0.51 0.12 -0.04 7.03 7.66 2r0sA1 ASN 129 HD22 0.07 -0.05 -0.02 -0.04 7.74 7.70 2r0sA1 CYS 130 H 0.10 0.26 -0.43 -0.55 8.50 7.89 2r0sA1 CYS 130 HA 0.22 -0.02 0.40 -0.75 4.58 4.42 2r0sA1 CYS 130 HB2 0.23 0.23 0.20 -0.04 2.97 3.59 2r0sA1 CYS 130 HB3 0.10 0.09 0.18 -0.04 2.97 3.31 2r0sA1 GLN 131 H 0.06 0.68 -0.08 -0.55 8.47 8.58 2r0sA1 GLN 131 HA 0.07 0.01 0.40 -0.75 4.36 4.08 2r0sA1 GLN 131 HB2 0.06 0.12 0.14 -0.04 2.15 2.43 2r0sA1 GLN 131 HB3 0.13 -0.09 0.03 -0.04 2.02 2.04 2r0sA1 GLN 131 HG2 0.00 -0.05 0.03 -0.04 2.40 2.35 2r0sA1 GLN 131 HG3 0.01 0.12 0.09 -0.04 2.39 2.57 2r0sA1 GLN 131 HE21 0.03 -0.06 -0.08 -0.04 6.97 6.82 2r0sA1 GLN 131 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.58 2r0sA1 ALA 132 H 0.06 0.39 -0.29 -0.55 8.40 8.01 2r0sA1 ALA 132 HA 0.03 -0.01 0.47 -0.75 4.34 4.09 2r0sA1 ALA 132 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2r0sA1 TYR 133 H 0.17 0.29 -0.33 -0.55 8.29 7.87 2r0sA1 TYR 133 HA 0.00 0.06 0.56 -0.75 4.56 4.42 2r0sA1 TYR 133 HB2 -0.05 0.01 0.04 -0.04 3.06 3.02 2r0sA1 TYR 133 HB3 0.12 0.08 0.14 -0.04 2.98 3.28 2r0sA1 TYR 133 HD2 0.08 0.05 -0.04 -0.04 7.15 7.21 2r0sA1 TYR 133 HE2 0.14 -0.08 -0.12 -0.04 6.85 6.75 2r0sA1 ASN 134 H 0.11 0.68 0.12 -0.55 8.53 8.89 2r0sA1 ASN 134 HA -0.15 0.07 0.80 -0.75 4.76 4.72 2r0sA1 ASN 134 HB2 0.06 0.16 0.01 -0.04 2.88 3.07 2r0sA1 ASN 134 HB3 0.01 -0.17 0.13 -0.04 2.79 2.72 2r0sA1 ASN 134 HD21 0.19 -0.01 -0.03 -0.04 7.03 7.14 2r0sA1 ASN 134 HD22 -0.04 -0.05 0.03 -0.04 7.74 7.64 2r0sA1 GLU 135 H -0.03 0.02 0.16 -0.55 8.60 8.20 2r0sA1 GLU 135 HA 0.02 0.11 0.55 -0.75 4.29 4.22 2r0sA1 GLU 135 HB2 -0.00 -0.09 0.07 -0.04 2.09 2.03 2r0sA1 GLU 135 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 2r0sA1 GLU 135 HG2 -0.03 0.01 0.16 -0.04 2.34 2.43 2r0sA1 GLU 135 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.35 2r0sA1 TYR 136 H 0.13 0.12 0.20 -0.55 8.29 8.20 2r0sA1 TYR 136 HA -0.01 0.19 0.34 -0.75 4.56 4.32 2r0sA1 TYR 136 HB2 -0.03 0.08 0.16 -0.04 3.06 3.23 2r0sA1 TYR 136 HB3 -0.04 -0.11 0.12 -0.04 2.98 2.91 2r0sA1 TYR 136 HD2 -0.04 -0.02 -0.09 -0.04 7.15 6.96 2r0sA1 TYR 136 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 2r0sA1 ASP 137 H 0.08 -0.03 -0.16 -0.55 8.40 7.74 2r0sA1 ASP 137 HA -0.06 0.23 0.42 -0.75 4.63 4.47 2r0sA1 ASP 137 HB2 0.02 -0.09 0.03 -0.04 2.71 2.62 2r0sA1 ASP 137 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 2r0sA1 SER 138 H -0.05 0.40 -0.59 -0.55 8.46 7.68 2r0sA1 SER 138 HA -0.02 0.00 0.20 -0.75 4.49 3.92 2r0sA1 SER 138 HB2 -0.00 -0.11 0.12 -0.04 3.95 3.92 2r0sA1 SER 138 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 2r0sA1 LEU 139 H 0.00 0.09 0.19 -0.55 8.37 8.10 2r0sA1 LEU 139 HA 0.00 0.20 0.53 -0.75 4.35 4.33 2r0sA1 LEU 139 HB2 0.03 0.02 0.15 -0.04 1.64 1.80 2r0sA1 LEU 139 HB3 0.03 -0.09 0.14 -0.04 1.64 1.68 2r0sA1 LEU 139 HG 0.08 -0.00 -0.17 -0.04 1.64 1.51 2r0sA1 LEU 139 HD13 0.11 0.03 0.08 -0.04 0.93 1.10 2r0sA1 LEU 139 HD23 0.07 -0.01 0.00 -0.04 0.89 0.91 2r0sA1 ILE 140 H 0.02 0.01 -0.09 -0.55 8.25 7.65 2r0sA1 ILE 140 HA 0.10 0.11 0.42 -0.75 4.18 4.05 2r0sA1 ILE 140 HB 0.01 -0.05 0.10 -0.04 1.89 1.92 2r0sA1 ILE 140 HG12 -0.07 -0.00 0.01 -0.04 1.49 1.39 2r0sA1 ILE 140 HG13 0.08 0.06 -0.06 -0.04 1.21 1.25 2r0sA1 ILE 140 HG23 0.04 0.00 -0.03 -0.04 0.93 0.91 2r0sA1 ILE 140 HD13 -0.15 0.01 0.05 -0.04 0.88 0.74 2r0sA1 VAL 141 H 0.00 0.02 -0.35 -0.55 8.24 7.35 2r0sA1 VAL 141 HA 0.02 0.01 0.44 -0.75 4.13 3.85 2r0sA1 VAL 141 HB -0.14 0.13 0.04 -0.04 2.12 2.12 2r0sA1 VAL 141 HG13 -0.29 -0.00 -0.13 -0.04 0.97 0.51 2r0sA1 VAL 141 HG23 -0.01 -0.05 -0.23 -0.04 0.95 0.62 2r0sA1 LYS 142 H -0.08 0.45 -0.09 -0.55 8.42 8.15 2r0sA1 LYS 142 HA -0.12 0.05 0.39 -0.75 4.32 3.89 2r0sA1 LYS 142 HB2 -0.05 -0.01 0.14 -0.04 1.87 1.91 2r0sA1 LYS 142 HB3 -0.09 -0.01 -0.00 -0.04 1.79 1.64 2r0sA1 LYS 142 HG2 -0.09 0.13 -0.08 -0.04 1.46 1.38 2r0sA1 LYS 142 HG3 -0.08 -0.10 -0.04 -0.04 1.46 1.20 2r0sA1 LYS 142 HD2 -0.13 0.08 0.04 -0.04 1.69 1.64 2r0sA1 LYS 142 HD3 -0.26 -0.05 -0.04 -0.04 1.68 1.29 2r0sA1 LYS 142 HE2 -0.15 -0.09 -0.02 -0.04 2.99 2.69 2r0sA1 LYS 142 HE3 -0.11 -0.04 0.01 -0.04 2.99 2.81 2r0sA1 ASN 143 H 0.04 0.53 -0.11 -0.55 8.53 8.44 2r0sA1 ASN 143 HA 0.04 0.03 0.64 -0.75 4.76 4.71 2r0sA1 ASN 143 HB2 0.18 0.02 0.17 -0.04 2.88 3.21 2r0sA1 ASN 143 HB3 0.19 0.02 0.04 -0.04 2.79 2.99 2r0sA1 ASN 143 HD21 0.11 -0.07 -0.04 -0.04 7.03 6.99 2r0sA1 ASN 143 HD22 0.12 -0.03 -0.01 -0.04 7.74 7.77 2r0sA1 SER 144 H 0.04 0.56 -0.11 -0.55 8.46 8.41 2r0sA1 SER 144 HA -1.05 -0.05 0.24 -0.75 4.49 2.88 2r0sA1 SER 144 HB2 -0.21 0.04 0.11 -0.04 3.95 3.84 2r0sA1 SER 144 HB3 0.17 0.02 0.18 -0.04 3.93 4.27 2r0sA1 GLN 146 HA -0.17 -0.12 0.32 -0.75 4.36 3.63 2r0sA1 GLN 146 HB2 -0.07 0.09 0.16 -0.04 2.15 2.29 2r0sA1 GLN 146 HB3 -0.09 -0.13 0.03 -0.04 2.02 1.80 2r0sA1 GLN 146 HG2 -0.08 -0.11 0.09 -0.04 2.40 2.25 2r0sA1 GLN 146 HG3 -0.09 0.19 0.17 -0.04 2.39 2.62 2r0sA1 GLN 146 HE21 -0.39 0.45 0.12 -0.04 6.97 7.11 2r0sA1 GLN 146 HE22 -0.09 0.30 -0.18 -0.04 7.69 7.67 2r0sA1 VAL 147 H -0.41 0.71 -0.63 -0.55 8.24 7.35 2r0sA1 VAL 147 HA -0.73 -0.07 0.44 -0.75 4.13 3.02 2r0sA1 VAL 147 HB -0.81 0.18 0.10 -0.04 2.12 1.55 2r0sA1 VAL 147 HG13 -0.73 -0.05 -0.15 -0.04 0.97 0.00 2r0sA1 VAL 147 HG23 -1.08 0.02 -0.15 -0.04 0.95 -0.30 2r0sA1 VAL 148 H -0.32 0.58 0.19 -0.55 8.24 8.13 2r0sA1 VAL 148 HA -0.17 -0.02 0.20 -0.75 4.13 3.38 2r0sA1 VAL 148 HB -0.17 0.13 0.05 -0.04 2.12 2.09 2r0sA1 VAL 148 HG13 -0.09 -0.04 0.01 -0.04 0.97 0.80 2r0sA1 VAL 148 HG23 -0.19 0.07 0.04 -0.04 0.95 0.83 2r0sA1 LEU 150 HA -0.10 -0.14 0.32 -0.75 4.35 3.68 2r0sA1 LEU 150 HB2 0.03 0.15 0.09 -0.04 1.64 1.86 2r0sA1 LEU 150 HB3 0.01 -0.12 -0.02 -0.04 1.64 1.47 2r0sA1 LEU 150 HG -0.21 0.16 0.12 -0.04 1.64 1.67 2r0sA1 LEU 150 HD13 -0.76 -0.02 -0.06 -0.04 0.93 0.05 2r0sA1 LEU 150 HD23 -0.02 -0.04 0.02 -0.04 0.89 0.81 2r0sA1 ILE 151 H -0.02 0.74 -0.70 -0.55 8.25 7.72 2r0sA1 ILE 151 HA 0.13 -0.03 0.44 -0.75 4.18 3.97 2r0sA1 ILE 151 HB -0.01 0.15 0.15 -0.04 1.89 2.14 2r0sA1 ILE 151 HG12 0.20 -0.11 -0.01 -0.04 1.49 1.53 2r0sA1 ILE 151 HG13 0.26 0.15 0.01 -0.04 1.21 1.59 2r0sA1 ILE 151 HG23 0.13 -0.04 -0.13 -0.04 0.93 0.85 2r0sA1 ILE 151 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 2r0sA1 GLU 152 H -0.06 0.83 0.31 -0.55 8.60 9.13 2r0sA1 GLU 152 HA 0.10 -0.02 0.43 -0.75 4.29 4.04 2r0sA1 GLU 152 HB2 -0.08 0.13 0.04 -0.04 2.09 2.15 2r0sA1 GLU 152 HB3 0.05 -0.10 0.02 -0.04 1.99 1.92 2r0sA1 GLU 152 HG2 0.05 -0.07 0.02 -0.04 2.34 2.29 2r0sA1 GLU 152 HG3 -0.03 0.19 0.08 -0.04 2.34 2.54 2r0sA1 PHE 153 H -0.02 0.27 -0.33 -0.55 8.34 7.70 2r0sA1 PHE 153 HA 0.04 0.00 0.49 -0.75 4.62 4.39 2r0sA1 PHE 153 HB2 0.05 0.22 0.08 -0.04 3.15 3.45 2r0sA1 PHE 153 HB3 0.05 -0.05 -0.06 -0.04 3.06 2.96 2r0sA1 PHE 153 HD2 0.03 -0.04 -0.07 -0.04 7.28 7.16 2r0sA1 PHE 153 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.25 2r0sA1 PHE 153 HZ -0.02 -0.00 -0.32 -0.04 7.32 6.94 2r0sA1 GLU 154 H 0.20 0.57 -0.14 -0.55 8.60 8.69 2r0sA1 GLU 154 HA 0.15 -0.01 0.51 -0.75 4.29 4.19 2r0sA1 GLU 154 HB2 0.15 0.17 0.16 -0.04 2.09 2.53 2r0sA1 GLU 154 HB3 0.14 -0.10 0.04 -0.04 1.99 2.03 2r0sA1 GLU 154 HG2 0.16 0.30 0.09 -0.04 2.34 2.85 2r0sA1 GLU 154 HG3 0.09 -0.02 0.01 -0.04 2.34 2.38 2r0sA1 VAL 155 H 0.16 0.51 -0.15 -0.55 8.24 8.21 2r0sA1 VAL 155 HA 0.08 -0.01 0.40 -0.75 4.13 3.85 2r0sA1 VAL 155 HB 0.04 0.11 0.11 -0.04 2.12 2.34 2r0sA1 VAL 155 HG13 -0.31 -0.02 -0.11 -0.04 0.97 0.49 2r0sA1 VAL 155 HG23 0.44 0.07 -0.02 -0.04 0.95 1.39 2r0sA1 LEU 156 H 0.01 0.64 -0.14 -0.55 8.37 8.32 2r0sA1 LEU 156 HA -0.30 -0.03 0.36 -0.75 4.35 3.63 2r0sA1 LEU 156 HB2 0.05 0.07 0.11 -0.04 1.64 1.83 2r0sA1 LEU 156 HB3 0.07 0.13 0.13 -0.04 1.64 1.93 2r0sA1 LEU 156 HG 0.06 -0.04 -0.16 -0.04 1.64 1.46 2r0sA1 LEU 156 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2r0sA1 LEU 156 HD23 0.16 0.00 -0.06 -0.04 0.89 0.95 2r0sA1 LYS 157 H -0.04 0.55 -0.23 -0.55 8.42 8.14 2r0sA1 LYS 157 HA -0.33 -0.04 0.39 -0.75 4.32 3.59 2r0sA1 LYS 157 HB2 0.02 0.17 0.15 -0.04 1.87 2.17 2r0sA1 LYS 157 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 2r0sA1 LYS 157 HG2 0.10 -0.16 -0.08 -0.04 1.46 1.28 2r0sA1 LYS 157 HG3 0.06 0.10 0.01 -0.04 1.46 1.59 2r0sA1 LYS 157 HD2 0.09 -0.01 -0.10 -0.04 1.69 1.62 2r0sA1 LYS 157 HD3 0.11 0.07 -0.10 -0.04 1.68 1.73 2r0sA1 LYS 157 HE2 0.10 0.02 -0.04 -0.04 2.99 3.03 2r0sA1 LYS 157 HE3 0.13 -0.10 -0.08 -0.04 2.99 2.90 2r0sA1 ALA 158 H -0.13 0.51 -0.16 -0.55 8.40 8.07 2r0sA1 ALA 158 HA -0.24 0.01 0.29 -0.75 4.34 3.64 2r0sA1 ALA 158 HB3 -0.29 0.01 0.09 -0.04 1.41 1.19 2r0sA1 LYS 159 H -0.50 0.66 -0.20 -0.55 8.42 7.82 2r0sA1 LYS 159 HA -0.50 -0.01 0.37 -0.75 4.32 3.42 2r0sA1 LYS 159 HB2 -1.37 -0.01 0.01 -0.04 1.87 0.46 2r0sA1 LYS 159 HB3 -0.69 0.14 0.06 -0.04 1.79 1.25 2r0sA1 LYS 159 HG2 -0.49 -0.03 -0.25 -0.04 1.46 0.65 2r0sA1 LYS 159 HG3 -0.82 -0.07 -0.03 -0.04 1.46 0.50 2r0sA1 LYS 159 HD2 -1.70 0.02 -0.12 -0.04 1.69 -0.14 2r0sA1 LYS 159 HD3 -0.62 -0.02 -0.15 -0.04 1.68 0.86 2r0sA1 LYS 159 HE2 -0.22 -0.03 -0.14 -0.04 2.99 2.56 2r0sA1 LYS 159 HE3 -0.22 0.13 -0.27 -0.04 2.99 2.59 2r0sA1 ASN 160 H -0.49 0.41 -0.51 -0.55 8.53 7.39 2r0sA1 ASN 160 HA -0.34 0.13 0.74 -0.75 4.76 4.55 2r0sA1 ASN 160 HB2 -1.07 0.20 0.08 -0.04 2.88 2.05 2r0sA1 ASN 160 HB3 -0.57 -0.15 0.09 -0.04 2.79 2.11 2r0sA1 ASN 160 HD21 -0.25 -0.10 -0.08 -0.04 7.03 6.57 2r0sA1 ASN 160 HD22 -0.65 0.46 0.04 -0.04 7.74 7.55 2r0sA1 LEU 161 H -0.36 0.40 -0.28 -0.55 8.37 7.58 2r0sA1 LEU 161 HA -0.55 0.04 0.41 -0.75 4.35 3.50 2r0sA1 LEU 161 HB2 -0.32 0.08 0.10 -0.04 1.64 1.46 2r0sA1 LEU 161 HB3 -0.38 -0.05 -0.09 -0.04 1.64 1.09 2r0sA1 LEU 161 HG -1.53 -0.09 0.06 -0.04 1.64 0.03 2r0sA1 LEU 161 HD13 -0.50 0.09 0.09 -0.04 0.93 0.56 2r0sA1 LEU 161 HD23 -0.17 0.03 0.01 -0.04 0.89 0.72 2r0sA1 LYS 162 H -0.20 0.18 -0.31 -0.55 8.42 7.53 2r0sA1 LYS 162 HA -0.08 0.04 0.30 -0.75 4.32 3.83 2r0sA1 LYS 162 HB2 -0.10 0.02 0.07 -0.04 1.87 1.81 2r0sA1 LYS 162 HB3 -0.11 0.04 -0.04 -0.04 1.79 1.63 2r0sA1 LYS 162 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2r0sA1 LYS 162 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 2r0sA1 LYS 162 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 2r0sA1 LYS 162 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.59 2r0sA1 LYS 162 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 2r0sA1 LYS 162 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2r0sA1 ARG 163 H -0.16 0.45 -0.39 -0.55 8.46 7.80 2r0sA1 ARG 163 HA -0.71 0.18 0.83 -0.75 4.34 3.88 2r0sA1 ARG 163 HB2 -0.37 -0.05 0.16 -0.04 1.90 1.60 2r0sA1 ARG 163 HB3 -0.28 0.02 -0.13 -0.04 1.80 1.36 2r0sA1 ARG 163 HG2 -0.29 0.03 -0.03 -0.04 1.67 1.34 2r0sA1 ARG 163 HG3 -0.26 -0.02 -0.10 -0.04 1.67 1.24 2r0sA1 ARG 163 HD2 -1.64 -0.02 -0.01 -0.04 3.22 1.50 2r0sA1 ARG 163 HD3 -0.48 0.00 -0.05 -0.04 3.22 2.65 2r0sA1 ASN 164 H 0.04 0.38 -0.14 -0.55 8.53 8.26 2r0sA1 ASN 164 HA 0.33 0.02 0.69 -0.75 4.76 5.06 2r0sA1 ASN 164 HB2 -0.06 0.20 -0.03 -0.04 2.88 2.95 2r0sA1 ASN 164 HB3 0.15 0.03 0.19 -0.04 2.79 3.12 2r0sA1 ASN 164 HD21 0.22 -0.10 -0.04 -0.04 7.03 7.07 2r0sA1 ASN 164 HD22 0.04 0.13 -0.02 -0.04 7.74 7.85 2r0sA1 TYR 165 H 0.03 0.40 -0.09 -0.55 8.29 8.09 2r0sA1 TYR 165 HA -0.25 0.11 0.35 -0.75 4.56 4.01 2r0sA1 TYR 165 HB2 0.03 -0.06 0.05 -0.04 3.06 3.04 2r0sA1 TYR 165 HB3 -0.16 0.05 0.17 -0.04 2.98 3.00 2r0sA1 TYR 165 HD2 -0.54 0.01 -0.09 -0.04 7.15 6.50 2r0sA1 TYR 165 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 2r0sA1 LEU 166 H 0.08 0.46 0.38 -0.55 8.37 8.74 2r0sA1 LEU 166 HA 0.13 0.15 0.69 -0.75 4.35 4.56 2r0sA1 LEU 166 HB2 0.08 -0.14 -0.07 -0.04 1.64 1.46 2r0sA1 LEU 166 HB3 0.03 -0.09 -0.05 -0.04 1.64 1.50 2r0sA1 LEU 166 HG 0.04 0.12 -0.35 -0.04 1.64 1.42 2r0sA1 LEU 166 HD13 0.07 0.04 0.02 -0.04 0.93 1.02 2r0sA1 LEU 166 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.71 2r0sA1 ILE 167 H 0.10 0.77 0.30 -0.55 8.25 8.88 2r0sA1 ILE 167 HA 0.05 -0.03 0.70 -0.75 4.18 4.15 2r0sA1 ILE 167 HB 0.07 0.25 0.08 -0.04 1.89 2.24 2r0sA1 ILE 167 HG12 0.04 -0.04 -0.19 -0.04 1.49 1.26 2r0sA1 ILE 167 HG13 0.11 -0.13 -0.37 -0.04 1.21 0.78 2r0sA1 ILE 167 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2r0sA1 ILE 167 HD13 0.08 0.02 -0.33 -0.04 0.88 0.61 2r0sA1 ASN 168 H 0.01 0.23 0.09 -0.55 8.53 8.31 2r0sA1 ASN 168 HA 0.00 0.28 0.77 -0.75 4.76 5.06 2r0sA1 ASN 168 HB2 -0.01 -0.10 0.22 -0.04 2.88 2.94 2r0sA1 ASN 168 HB3 -0.01 0.08 0.05 -0.04 2.79 2.87 2r0sA1 ASN 168 HD21 -0.07 0.47 0.21 -0.04 7.03 7.59 2r0sA1 ASN 168 HD22 -0.04 -0.03 0.05 -0.04 7.74 7.68 2r0sA1 SER 169 H -0.01 0.17 0.15 -0.55 8.46 8.22 2r0sA1 SER 169 HA -0.02 0.16 0.33 -0.75 4.49 4.20 2r0sA1 SER 169 HB2 -0.02 -0.05 0.16 -0.04 3.95 4.01 2r0sA1 SER 169 HB3 -0.02 0.06 0.05 -0.04 3.93 3.98 2r0sA1 GLU 170 H -0.02 0.06 -0.06 -0.55 8.60 8.04 2r0sA1 GLU 170 HA -0.01 0.12 0.45 -0.75 4.29 4.10 2r0sA1 GLU 170 HB2 -0.02 0.01 0.15 -0.04 2.09 2.18 2r0sA1 GLU 170 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.02 2r0sA1 GLU 170 HG2 -0.04 0.02 0.04 -0.04 2.34 2.33 2r0sA1 GLU 170 HG3 -0.02 -0.01 -0.13 -0.04 2.34 2.15 2r0sA1 VAL 171 H -0.01 0.04 -0.16 -0.55 8.24 7.56 2r0sA1 VAL 171 HA 0.07 0.06 0.40 -0.75 4.13 3.90 2r0sA1 VAL 171 HB 0.03 -0.06 0.23 -0.04 2.12 2.27 2r0sA1 VAL 171 HG13 0.16 0.02 -0.09 -0.04 0.97 1.02 2r0sA1 VAL 171 HG23 -0.02 0.02 0.09 -0.04 0.95 1.00 2r0sA1 LYS 172 H -0.02 0.66 -0.18 -0.55 8.42 8.32 2r0sA1 LYS 172 HA -0.11 -0.00 0.33 -0.75 4.32 3.78 2r0sA1 LYS 172 HB2 -0.04 0.06 -0.01 -0.04 1.87 1.83 2r0sA1 LYS 172 HB3 -0.05 0.05 0.07 -0.04 1.79 1.83 2r0sA1 LYS 172 HG2 -0.09 -0.07 -0.32 -0.04 1.46 0.94 2r0sA1 LYS 172 HG3 -0.07 0.03 -0.05 -0.04 1.46 1.32 2r0sA1 LYS 172 HD2 -0.03 0.13 -0.02 -0.04 1.69 1.72 2r0sA1 LYS 172 HD3 -0.04 -0.08 -0.05 -0.04 1.68 1.47 2r0sA1 LYS 172 HE2 -0.06 -0.09 -0.06 -0.04 2.99 2.74 2r0sA1 LYS 172 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.89 2r0sA1 ALA 173 H -0.06 0.47 -0.19 -0.55 8.40 8.07 2r0sA1 ALA 173 HA -0.21 0.01 0.38 -0.75 4.34 3.76 2r0sA1 ALA 173 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 2r0sA1 LYS 174 H 0.00 0.50 -0.10 -0.55 8.42 8.26 2r0sA1 LYS 174 HA 0.12 0.01 0.45 -0.75 4.32 4.15 2r0sA1 LYS 174 HB2 0.30 0.06 0.13 -0.04 1.87 2.31 2r0sA1 LYS 174 HB3 0.42 -0.04 0.03 -0.04 1.79 2.15 2r0sA1 LYS 174 HG2 0.07 0.21 0.07 -0.04 1.46 1.77 2r0sA1 LYS 174 HG3 0.08 -0.03 -0.04 -0.04 1.46 1.42 2r0sA1 LYS 174 HD2 0.15 -0.01 -0.02 -0.04 1.69 1.78 2r0sA1 LYS 174 HD3 0.18 -0.03 -0.05 -0.04 1.68 1.74 2r0sA1 LYS 174 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2r0sA1 LYS 174 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 2r0sA1 LEU 175 H -0.05 0.68 -0.03 -0.55 8.37 8.42 2r0sA1 LEU 175 HA -0.31 -0.03 0.41 -0.75 4.35 3.66 2r0sA1 LEU 175 HB2 -0.36 0.13 0.14 -0.04 1.64 1.51 2r0sA1 LEU 175 HB3 -0.91 -0.04 -0.02 -0.04 1.64 0.64 2r0sA1 LEU 175 HG -0.28 0.08 0.04 -0.04 1.64 1.44 2r0sA1 LEU 175 HD13 -0.38 -0.02 -0.09 -0.04 0.93 0.41 2r0sA1 LEU 175 HD23 -1.02 -0.02 -0.01 -0.04 0.89 -0.20 2r0sA1 LEU 176 H -0.23 0.65 -0.16 -0.55 8.37 8.08 2r0sA1 LEU 176 HA -0.13 -0.03 0.41 -0.75 4.35 3.85 2r0sA1 LEU 176 HB2 -0.29 0.18 0.17 -0.04 1.64 1.66 2r0sA1 LEU 176 HB3 -0.15 -0.07 -0.00 -0.04 1.64 1.37 2r0sA1 LEU 176 HG -0.16 0.08 0.01 -0.04 1.64 1.53 2r0sA1 LEU 176 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 2r0sA1 LEU 176 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.75 2r0sA1 HIS 177 H -0.34 0.51 -0.14 -0.55 8.41 7.90 2r0sA1 HIS 177 HA -0.09 -0.00 0.50 -0.75 4.63 4.29 2r0sA1 HIS 177 HB2 -0.29 0.15 0.16 -0.04 3.26 3.24 2r0sA1 HIS 177 HB3 -0.27 -0.06 0.02 -0.04 3.20 2.84 2r0sA1 HIS 177 HD2 -0.06 -0.04 -0.02 -0.04 6.97 6.80 2r0sA1 HIS 177 HE1 -0.04 -0.05 -0.07 -0.04 7.75 7.54 2r0sA1 TYR 178 H 0.02 0.52 -0.09 -0.55 8.29 8.18 2r0sA1 TYR 178 HA 0.07 0.01 0.52 -0.75 4.56 4.41 2r0sA1 TYR 178 HB2 -0.11 0.10 0.14 -0.04 3.06 3.15 2r0sA1 TYR 178 HB3 -0.02 -0.04 0.00 -0.04 2.98 2.88 2r0sA1 TYR 178 HD2 0.04 0.06 -0.06 -0.04 7.15 7.15 2r0sA1 TYR 178 HE2 0.12 -0.01 -0.05 -0.04 6.85 6.88 2r0sA1 LEU 179 H 0.10 0.75 -0.04 -0.55 8.37 8.64 2r0sA1 LEU 179 HA 0.24 0.01 0.47 -0.75 4.35 4.32 2r0sA1 LEU 179 HB2 0.21 0.02 0.05 -0.04 1.64 1.88 2r0sA1 LEU 179 HB3 0.06 0.12 0.16 -0.04 1.64 1.93 2r0sA1 LEU 179 HG 0.09 -0.02 -0.21 -0.04 1.64 1.47 2r0sA1 LEU 179 HD13 0.11 -0.01 0.00 -0.04 0.93 0.99 2r0sA1 LEU 179 HD23 0.17 -0.00 -0.06 -0.04 0.89 0.95 2r0sA1 ASN 180 H 0.07 0.66 -0.11 -0.55 8.53 8.60 2r0sA1 ASN 180 HA 0.07 -0.02 0.39 -0.75 4.76 4.46 2r0sA1 ASN 180 HB2 0.05 0.09 0.13 -0.04 2.88 3.11 2r0sA1 ASN 180 HB3 0.06 0.10 0.08 -0.04 2.79 2.99 2r0sA1 ASN 180 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.95 2r0sA1 ASN 180 HD22 0.04 0.03 -0.05 -0.04 7.74 7.72 2r0sA1 LYS 181 H 0.10 0.49 -0.28 -0.55 8.42 8.17 2r0sA1 LYS 181 HA 0.11 -0.01 0.42 -0.75 4.32 4.09 2r0sA1 LYS 181 HB2 0.05 0.11 0.13 -0.04 1.87 2.12 2r0sA1 LYS 181 HB3 0.18 0.11 0.14 -0.04 1.79 2.18 2r0sA1 LYS 181 HG2 0.30 -0.03 -0.12 -0.04 1.46 1.57 2r0sA1 LYS 181 HG3 0.14 -0.04 0.02 -0.04 1.46 1.53 2r0sA1 LYS 181 HD2 0.05 0.00 -0.03 -0.04 1.69 1.67 2r0sA1 LYS 181 HD3 0.23 0.00 -0.02 -0.04 1.68 1.85 2r0sA1 LYS 181 HE2 0.29 0.00 -0.05 -0.04 2.99 3.19 2r0sA1 LYS 181 HE3 0.17 -0.03 -0.04 -0.04 2.99 3.05 2r0sA1 LEU 182 H 0.21 0.59 -0.11 -0.55 8.37 8.51 2r0sA1 LEU 182 HA 0.41 -0.02 0.46 -0.75 4.35 4.44 2r0sA1 LEU 182 HB2 0.29 0.01 0.10 -0.04 1.64 1.99 2r0sA1 LEU 182 HB3 0.20 0.13 0.15 -0.04 1.64 2.08 2r0sA1 LEU 182 HG 0.21 -0.07 0.03 -0.04 1.64 1.77 2r0sA1 LEU 182 HD13 0.19 -0.01 -0.01 -0.04 0.93 1.07 2r0sA1 LEU 182 HD23 0.16 -0.00 -0.21 -0.04 0.89 0.79 2r0sA1 VAL 183 H 0.13 0.57 -0.14 -0.55 8.24 8.26 2r0sA1 VAL 183 HA 0.10 -0.04 0.37 -0.75 4.13 3.81 2r0sA1 VAL 183 HB 0.08 0.08 0.14 -0.04 2.12 2.38 2r0sA1 VAL 183 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 2r0sA1 VAL 183 HG23 0.08 0.03 -0.03 -0.04 0.95 0.99 2r0sA1 ASP 184 H 0.09 0.56 -0.24 -0.55 8.40 8.27 2r0sA1 ASP 184 HA 0.05 0.04 0.51 -0.75 4.63 4.47 2r0sA1 ASP 184 HB2 0.07 0.10 0.10 -0.04 2.71 2.93 2r0sA1 ASP 184 HB3 0.04 -0.10 0.10 -0.04 2.70 2.70 2r0sA1 ALA 185 H 0.08 0.34 -0.55 -0.55 8.40 7.72 2r0sA1 ALA 185 HA -0.03 -0.05 0.26 -0.75 4.34 3.76 2r0sA1 ALA 185 HB3 -0.11 0.04 0.08 -0.04 1.41 1.39 2r0sA1 THR 186 H -0.08 0.05 0.21 -0.55 8.28 7.91 2r0sA1 THR 186 HA -0.04 0.34 0.96 -0.75 4.39 4.89 2r0sA1 THR 186 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 2r0sA1 THR 186 HG23 -0.01 0.12 -0.45 -0.04 1.22 0.83 2r0sA1 GLU 187 H -0.04 0.22 0.19 -0.55 8.60 8.43 2r0sA1 GLU 187 HA -0.08 0.08 0.39 -0.75 4.29 3.93 2r0sA1 GLU 187 HB2 -0.02 0.02 0.17 -0.04 2.09 2.22 2r0sA1 GLU 187 HB3 -0.03 -0.01 0.18 -0.04 1.99 2.10 2r0sA1 GLU 187 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2r0sA1 GLU 187 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.22 2r0sA1 LYS 188 H -0.04 0.46 -0.13 -0.55 8.42 8.15 2r0sA1 LYS 188 HA -0.04 0.06 0.22 -0.75 4.32 3.81 2r0sA1 LYS 188 HB2 -0.02 0.16 -0.35 -0.04 1.87 1.61 2r0sA1 LYS 188 HB3 -0.03 -0.09 -0.03 -0.04 1.79 1.60 2r0sA1 LYS 188 HG2 -0.03 -0.03 -0.25 -0.04 1.46 1.11 2r0sA1 LYS 188 HG3 -0.02 0.05 -0.08 -0.04 1.46 1.37 2r0sA1 LYS 188 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.64 2r0sA1 LYS 188 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.51 2r0sA1 LYS 188 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2r0sA1 LYS 188 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 2r0sA1 LYS 189 H -0.07 0.04 -0.18 -0.55 8.42 7.65 2r0sA1 LYS 189 HA -0.05 0.08 0.39 -0.75 4.32 3.99 2r0sA1 LYS 189 HB2 -0.12 -0.11 0.18 -0.04 1.87 1.78 2r0sA1 LYS 189 HB3 -0.08 0.07 0.01 -0.04 1.79 1.75 2r0sA1 LYS 189 HG2 -0.01 0.04 0.02 -0.04 1.46 1.48 2r0sA1 LYS 189 HG3 -0.03 -0.06 0.04 -0.04 1.46 1.37 2r0sA1 LYS 189 HD2 -0.02 -0.07 0.06 -0.04 1.69 1.62 2r0sA1 LYS 189 HD3 0.00 0.06 -0.01 -0.04 1.68 1.69 2r0sA1 LYS 189 HE2 0.01 0.07 -0.01 -0.04 2.99 3.01 2r0sA1 LYS 189 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2r0sA1 ILE 190 H -0.23 0.57 -0.13 -0.55 8.25 7.91 2r0sA1 ILE 190 HA -0.62 0.05 0.32 -0.75 4.18 3.17 2r0sA1 ILE 190 HB -0.23 0.05 0.09 -0.04 1.89 1.76 2r0sA1 ILE 190 HG12 -1.41 -0.00 -0.02 -0.04 1.49 0.02 2r0sA1 ILE 190 HG13 -0.57 -0.02 -0.03 -0.04 1.21 0.55 2r0sA1 ILE 190 HG23 -0.14 -0.00 -0.16 -0.04 0.93 0.58 2r0sA1 ILE 190 HD13 -0.20 -0.00 -0.19 -0.04 0.88 0.45 2r0sA1 ASN 191 H -0.11 0.54 -0.09 -0.55 8.53 8.32 2r0sA1 ASN 191 HA -0.07 0.01 0.47 -0.75 4.76 4.42 2r0sA1 ASN 191 HB2 -0.05 0.12 0.13 -0.04 2.88 3.04 2r0sA1 ASN 191 HB3 -0.04 -0.02 0.02 -0.04 2.79 2.71 2r0sA1 ASN 191 HD21 -0.04 -0.09 0.03 -0.04 7.03 6.88 2r0sA1 ASN 191 HD22 -0.07 0.65 0.20 -0.04 7.74 8.48 2r0sA1 GLN 192 H -0.07 0.56 -0.19 -0.55 8.47 8.23 2r0sA1 GLN 192 HA -0.03 0.06 0.50 -0.75 4.36 4.14 2r0sA1 GLN 192 HB2 -0.03 0.04 0.10 -0.04 2.15 2.23 2r0sA1 GLN 192 HB3 -0.03 0.09 0.15 -0.04 2.02 2.19 2r0sA1 GLN 192 HG2 -0.00 -0.04 -0.03 -0.04 2.40 2.28 2r0sA1 GLN 192 HG3 0.00 0.00 -0.18 -0.04 2.39 2.17 2r0sA1 GLN 192 HE21 0.00 -0.07 -0.08 -0.04 6.97 6.78 2r0sA1 GLN 192 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 2r0sA1 ALA 193 H -0.08 0.52 -0.13 -0.55 8.40 8.16 2r0sA1 ALA 193 HA -0.10 0.01 0.45 -0.75 4.34 3.95 2r0sA1 ALA 193 HB3 -0.19 0.01 0.09 -0.04 1.41 1.28 2r0sA1 LEU 194 H -0.13 0.56 -0.01 -0.55 8.37 8.24 2r0sA1 LEU 194 HA -0.18 0.09 0.46 -0.75 4.35 3.97 2r0sA1 LEU 194 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.58 2r0sA1 LEU 194 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2r0sA1 LEU 194 HG -0.04 0.13 0.03 -0.04 1.64 1.72 2r0sA1 LEU 194 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 2r0sA1 LEU 194 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.62 2r0sA1 LEU 195 H -0.05 0.58 -0.09 -0.55 8.37 8.26 2r0sA1 LEU 195 HA -0.01 0.19 0.89 -0.75 4.35 4.66 2r0sA1 LEU 195 HB2 -0.02 0.13 -0.03 -0.04 1.64 1.68 2r0sA1 LEU 195 HB3 -0.01 -0.10 -0.23 -0.04 1.64 1.26 2r0sA1 LEU 195 HG -0.02 -0.07 -0.21 -0.04 1.64 1.30 2r0sA1 LEU 195 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2r0sA1 LEU 195 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.78 2r0sA1 GLY 196 H -0.03 0.40 -0.03 -0.55 8.43 8.22 2r0sA1 GLY 196 HA2 -0.00 0.17 0.40 -0.51 4.01 4.07 2r0sA1 GLY 196 HA3 0.00 -0.04 0.45 -0.51 4.01 3.91 2r0sA1 ALA 197 H 0.01 0.13 0.20 -0.55 8.40 8.19 2r0sA1 ALA 197 HA 0.00 0.07 0.40 -0.75 4.34 4.05 2r0sA1 ALA 197 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 2r0sA1 SER 198 H -0.00 0.46 -0.50 -0.55 8.46 7.87 2r0sA1 SER 198 HA -0.00 0.10 0.70 -0.75 4.49 4.54 2r0sA1 SER 198 HB2 -0.00 0.19 0.06 -0.04 3.95 4.16 2r0sA1 SER 198 HB3 -0.00 -0.08 0.11 -0.04 3.93 3.92 2r0sA1 SER 199 H -0.01 0.50 -0.39 -0.55 8.46 8.01 2r0sA1 SER 199 HA -0.02 -0.00 0.38 -0.75 4.49 4.10 2r0sA1 SER 199 HB2 -0.02 0.05 -0.18 -0.04 3.95 3.76 2r0sA1 SER 199 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 2r0sA1 PRO 200 HA -0.01 0.09 0.53 -0.51 4.44 4.54 2r0sA1 PRO 200 HB2 -0.01 -0.09 -0.04 -0.04 2.28 2.10 2r0sA1 PRO 200 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 2r0sA1 PRO 200 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 2r0sA1 PRO 200 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2r0sA1 PRO 200 HD2 -0.02 0.03 0.16 -0.04 3.68 3.81 2r0sA1 PRO 200 HD3 -0.01 0.23 0.20 -0.04 3.65 4.03 2r0sA1 LYS 201 H -0.01 0.06 0.15 -0.55 8.42 8.07 2r0sA1 LYS 201 HA -0.01 0.27 0.41 -0.75 4.32 4.24 2r0sA1 LYS 201 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.85 2r0sA1 LYS 201 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 2r0sA1 LYS 201 HG2 -0.00 0.10 -0.07 -0.04 1.46 1.44 2r0sA1 LYS 201 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.41 2r0sA1 LYS 201 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2r0sA1 LYS 201 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2r0sA1 LYS 201 HE2 -0.00 0.07 -0.02 -0.04 2.99 3.00 2r0sA1 LYS 201 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2r0sA1 ASN 202 H -0.01 0.03 0.01 -0.55 8.53 8.01 2r0sA1 ASN 202 HA -0.01 0.13 0.23 -0.75 4.76 4.37 2r0sA1 ASN 202 HB2 -0.00 0.02 0.07 -0.04 2.88 2.93 2r0sA1 ASN 202 HB3 -0.00 -0.04 0.10 -0.04 2.79 2.80 2r0sA1 ASN 202 HD21 -0.00 -0.06 -0.14 -0.04 7.03 6.79 2r0sA1 ASN 202 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.65 2r0sA1 LEU 203 H -0.01 0.16 -0.61 -0.55 8.37 7.36 2r0sA1 LEU 203 HA -0.01 -0.08 -0.10 -0.75 4.35 3.41 2r0sA1 LEU 203 HB2 -0.02 0.08 -0.12 -0.04 1.64 1.53 2r0sA1 LEU 203 HB3 -0.02 -0.08 -0.23 -0.04 1.64 1.26 2r0sA1 LEU 203 HG -0.01 -0.10 -0.27 -0.04 1.64 1.22 2r0sA1 LEU 203 HD13 -0.03 0.06 -0.09 -0.04 0.93 0.83 2r0sA1 LEU 203 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2r0sA1 ASP 204 H -0.01 0.06 0.08 -0.55 8.40 7.98 2r0sA1 ASP 204 HA -0.01 0.15 0.48 -0.75 4.63 4.50 2r0sA1 ASP 204 HB2 -0.00 0.10 0.15 -0.04 2.71 2.91 2r0sA1 ASP 204 HB3 -0.01 -0.04 0.21 -0.04 2.70 2.82 2r0sA1 ASP 205 H -0.01 0.22 0.19 -0.55 8.40 8.26 2r0sA1 ASP 205 HA -0.02 0.02 0.86 -0.75 4.63 4.73 2r0sA1 ASP 205 HB2 -0.01 0.12 0.01 -0.04 2.71 2.78 2r0sA1 ASP 205 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 2r0sA1 LYS 206 H -0.01 -0.06 -0.12 -0.55 8.42 7.67 2r0sA1 LYS 206 HA 0.00 0.26 0.88 -0.75 4.32 4.70 2r0sA1 LYS 206 HB2 -0.00 -0.13 0.01 -0.04 1.87 1.71 2r0sA1 LYS 206 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 2r0sA1 LYS 206 HG2 0.00 0.01 -0.01 -0.04 1.46 1.43 2r0sA1 LYS 206 HG3 0.00 0.10 0.02 -0.04 1.46 1.54 2r0sA1 LYS 206 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.53 2r0sA1 LYS 206 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 2r0sA1 LYS 206 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 2r0sA1 LYS 206 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2r0sA1 VAL 207 H 0.00 -0.07 0.11 -0.55 8.24 7.73 2r0sA1 VAL 207 HA 0.01 0.13 0.49 -0.75 4.13 4.01 2r0sA1 VAL 207 HB 0.01 -0.10 0.10 -0.04 2.12 2.09 2r0sA1 VAL 207 HG13 0.02 0.03 -0.16 -0.04 0.97 0.81 2r0sA1 VAL 207 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 2r0sA1 LYS 208 H 0.02 0.14 0.18 -0.55 8.42 8.21 2r0sA1 LYS 208 HA 0.02 0.32 0.64 -0.75 4.32 4.55 2r0sA1 LYS 208 HB2 0.04 -0.13 0.19 -0.04 1.87 1.94 2r0sA1 LYS 208 HB3 0.05 0.22 0.12 -0.04 1.79 2.14 2r0sA1 LYS 208 HG2 0.03 0.17 -0.10 -0.04 1.46 1.51 2r0sA1 LYS 208 HG3 0.02 -0.05 0.02 -0.04 1.46 1.42 2r0sA1 LYS 208 HD2 0.03 -0.09 0.02 -0.04 1.69 1.61 2r0sA1 LYS 208 HD3 0.04 0.17 -0.04 -0.04 1.68 1.81 2r0sA1 LYS 208 HE2 0.03 0.06 0.02 -0.04 2.99 3.06 2r0sA1 LYS 208 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 2r0sA1 LEU 209 H 0.02 0.51 0.25 -0.55 8.37 8.60 2r0sA1 LEU 209 HA 0.08 0.00 0.38 -0.75 4.35 4.06 2r0sA1 LEU 209 HB2 -0.00 0.11 0.07 -0.04 1.64 1.78 2r0sA1 LEU 209 HB3 0.05 0.03 -0.03 -0.04 1.64 1.65 2r0sA1 LEU 209 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 2r0sA1 LEU 209 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.78 2r0sA1 LEU 209 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2r0sA1 SER 210 H 0.09 0.20 -0.27 -0.55 8.46 7.95 2r0sA1 SER 210 HA 0.30 0.04 0.39 -0.75 4.49 4.47 2r0sA1 SER 210 HB2 0.14 -0.07 0.03 -0.04 3.95 4.01 2r0sA1 SER 210 HB3 0.11 0.11 0.11 -0.04 3.93 4.22 2r0sA1 GLU 211 H 0.10 0.41 -0.37 -0.55 8.60 8.20 2r0sA1 GLU 211 HA 0.06 -0.01 0.23 -0.75 4.29 3.81 2r0sA1 GLU 211 HB2 0.04 0.01 0.16 -0.04 2.09 2.25 2r0sA1 GLU 211 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 2r0sA1 GLU 211 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2r0sA1 GLU 211 HG3 0.01 -0.06 0.02 -0.04 2.34 2.26 2r0sA1 PRO 212 HA -0.13 0.11 0.56 -0.51 4.44 4.47 2r0sA1 PRO 212 HB2 -0.45 0.02 0.04 -0.04 2.28 1.85 2r0sA1 PRO 212 HB3 -0.17 -0.06 0.09 -0.04 2.02 1.85 2r0sA1 PRO 212 HG2 -0.58 0.08 -0.04 -0.04 2.03 1.45 2r0sA1 PRO 212 HG3 -0.14 -0.07 0.02 -0.04 2.03 1.80 2r0sA1 PRO 212 HD2 0.11 0.33 -0.29 -0.04 3.68 3.80 2r0sA1 PRO 212 HD3 -0.00 0.01 0.05 -0.04 3.65 3.66 2r0sA1 PHE 213 H 0.13 0.55 -0.42 -0.55 8.34 8.04 2r0sA1 PHE 213 HA -0.00 0.18 0.62 -0.75 4.62 4.66 2r0sA1 PHE 213 HB2 0.09 0.11 0.13 -0.04 3.15 3.44 2r0sA1 PHE 213 HB3 0.04 -0.10 0.07 -0.04 3.06 3.03 2r0sA1 PHE 213 HD2 0.07 0.08 -0.04 -0.04 7.28 7.34 2r0sA1 PHE 213 HE2 0.04 0.03 -0.05 -0.04 7.38 7.37 2r0sA1 PHE 213 HZ 0.03 0.05 -0.06 -0.04 7.32 7.29 2r0sA1 GLU 215 HA -0.00 -0.17 0.37 -0.75 4.29 3.73 2r0sA1 GLU 215 HB2 -0.03 0.01 -0.01 -0.04 2.09 2.01 2r0sA1 GLU 215 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.97 2r0sA1 GLU 215 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2r0sA1 GLU 215 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 2r0sA1 LEU 216 H -0.01 0.01 0.08 -0.55 8.37 7.90 2r0sA1 LEU 216 HA -0.13 0.10 0.54 -0.75 4.35 4.11 2r0sA1 LEU 216 HB2 0.04 -0.07 0.06 -0.04 1.64 1.63 2r0sA1 LEU 216 HB3 0.09 0.06 0.03 -0.04 1.64 1.78 2r0sA1 LEU 216 HG 0.03 -0.04 0.01 -0.04 1.64 1.59 2r0sA1 LEU 216 HD13 0.13 0.01 -0.09 -0.04 0.93 0.94 2r0sA1 LEU 216 HD23 0.02 0.02 0.00 -0.04 0.89 0.90 2r0sA1 VAL 217 H -0.35 0.11 0.14 -0.55 8.24 7.58 2r0sA1 VAL 217 HA -0.11 0.06 0.48 -0.75 4.13 3.81 2r0sA1 VAL 217 HB -0.39 0.08 0.13 -0.04 2.12 1.90 2r0sA1 VAL 217 HG13 -0.52 0.00 -0.10 -0.04 0.97 0.31 2r0sA1 VAL 217 HG23 -0.11 -0.01 0.04 -0.04 0.95 0.83 2r0sA1 ASP 218 H -0.03 0.10 0.14 -0.55 8.40 8.06 2r0sA1 ASP 218 HA -0.00 0.13 0.49 -0.75 4.63 4.49 2r0sA1 ASP 218 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 2r0sA1 ASP 218 HB3 -0.00 -0.04 0.18 -0.04 2.70 2.80 2r0sA1 LYS 219 H -0.05 0.20 0.17 -0.55 8.42 8.19 2r0sA1 LYS 219 HA 0.17 0.15 0.24 -0.75 4.32 4.13 2r0sA1 LYS 219 HB2 -0.22 0.04 0.04 -0.04 1.87 1.69 2r0sA1 LYS 219 HB3 -0.58 0.10 0.10 -0.04 1.79 1.37 2r0sA1 LYS 219 HG2 -0.13 -0.02 0.10 -0.04 1.46 1.37 2r0sA1 LYS 219 HG3 -0.07 -0.04 -0.07 -0.04 1.46 1.23 2r0sA1 LYS 219 HD2 -0.14 0.03 -0.03 -0.04 1.69 1.51 2r0sA1 LYS 219 HD3 -0.18 0.05 0.01 -0.04 1.68 1.51 2r0sA1 LYS 219 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.89 2r0sA1 LYS 219 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2r0sA1 ASP 220 H -0.00 0.01 -0.28 -0.55 8.40 7.57 2r0sA1 ASP 220 HA 0.02 0.19 0.60 -0.75 4.63 4.68 2r0sA1 ASP 220 HB2 -0.00 -0.05 0.03 -0.04 2.71 2.66 2r0sA1 ASP 220 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 2r0sA1 GLU 221 H 0.02 0.01 -0.25 -0.55 8.60 7.84 2r0sA1 GLU 221 HA 0.02 0.12 0.63 -0.75 4.29 4.31 2r0sA1 GLU 221 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 2r0sA1 GLU 221 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 2r0sA1 GLU 221 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 2r0sA1 GLU 221 HG3 0.00 -0.10 0.01 -0.04 2.34 2.21 2r0sA1 LEU 222 H 0.07 0.43 -0.23 -0.55 8.37 8.09 2r0sA1 LEU 222 HA 0.08 0.19 0.80 -0.75 4.35 4.66 2r0sA1 LEU 222 HB2 0.01 -0.01 -0.15 -0.04 1.64 1.44 2r0sA1 LEU 222 HB3 -0.02 0.01 0.12 -0.04 1.64 1.71 2r0sA1 LEU 222 HG 0.08 -0.18 0.03 -0.04 1.64 1.53 2r0sA1 LEU 222 HD13 0.15 0.02 0.05 -0.04 0.93 1.10 2r0sA1 LEU 222 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 2r0sA1 PRO 223 HA 0.21 0.12 0.42 -0.51 4.44 4.68 2r0sA1 PRO 223 HB2 0.09 -0.01 -0.03 -0.04 2.28 2.29 2r0sA1 PRO 223 HB3 0.07 0.11 0.13 -0.04 2.02 2.29 2r0sA1 PRO 223 HG2 0.08 -0.06 0.04 -0.04 2.03 2.05 2r0sA1 PRO 223 HG3 0.06 0.06 0.03 -0.04 2.03 2.14 2r0sA1 PRO 223 HD2 0.07 0.15 -0.13 -0.04 3.68 3.73 2r0sA1 PRO 223 HD3 0.06 0.26 -0.33 -0.04 3.65 3.60 2r0sA1 GLU 224 H 0.12 0.14 -0.23 -0.55 8.60 8.08 2r0sA1 GLU 224 HA 0.10 0.07 0.40 -0.75 4.29 4.10 2r0sA1 GLU 224 HB2 0.15 0.06 0.04 -0.04 2.09 2.30 2r0sA1 GLU 224 HB3 0.11 -0.00 0.07 -0.04 1.99 2.13 2r0sA1 GLU 224 HG2 0.28 0.00 -0.11 -0.04 2.34 2.48 2r0sA1 GLU 224 HG3 0.26 0.05 -0.05 -0.04 2.34 2.56 2r0sA1 TYR 225 H 0.09 0.33 -0.34 -0.55 8.29 7.82 2r0sA1 TYR 225 HA -0.52 0.06 0.42 -0.75 4.56 3.76 2r0sA1 TYR 225 HB2 -0.63 -0.05 0.11 -0.04 3.06 2.45 2r0sA1 TYR 225 HB3 -0.58 0.10 0.09 -0.04 2.98 2.54 2r0sA1 TYR 225 HD2 -1.92 0.01 -0.10 -0.04 7.15 5.09 2r0sA1 TYR 225 HE2 -0.40 0.01 -0.02 -0.04 6.85 6.40 2r0sA1 TYR 226 H 0.15 0.31 -0.17 -0.55 8.29 8.03 2r0sA1 TYR 226 HA -0.01 0.24 0.46 -0.75 4.56 4.50 2r0sA1 TYR 226 HB2 0.06 0.05 0.10 -0.04 3.06 3.22 2r0sA1 TYR 226 HB3 0.06 0.01 0.08 -0.04 2.98 3.09 2r0sA1 TYR 226 HD2 0.08 0.09 0.03 -0.04 7.15 7.31 2r0sA1 TYR 226 HE2 0.02 0.00 -0.17 -0.04 6.85 6.66 2r0sA1 GLU 227 H 0.08 0.18 -0.28 -0.55 8.60 8.04 2r0sA1 GLU 227 HA 0.12 0.08 0.61 -0.75 4.29 4.34 2r0sA1 GLU 227 HB2 0.07 0.07 0.10 -0.04 2.09 2.29 2r0sA1 GLU 227 HB3 0.08 -0.05 0.03 -0.04 1.99 2.00 2r0sA1 GLU 227 HG2 0.09 -0.01 -0.01 -0.04 2.34 2.37 2r0sA1 GLU 227 HG3 0.11 0.10 -0.04 -0.04 2.34 2.47 2r0sA1 ILE 228 H -0.12 0.24 -0.33 -0.55 8.25 7.50 2r0sA1 ILE 228 HA -0.15 0.08 0.64 -0.75 4.18 3.99 2r0sA1 ILE 228 HB -0.02 0.04 0.14 -0.04 1.89 2.01 2r0sA1 ILE 228 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 2r0sA1 ILE 228 HG13 0.03 -0.10 -0.16 -0.04 1.21 0.94 2r0sA1 ILE 228 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 2r0sA1 ILE 228 HD13 0.11 -0.01 -0.05 -0.04 0.88 0.89 2r0sA1 VAL 229 H -0.47 0.68 0.19 -0.55 8.24 8.09 2r0sA1 VAL 229 HA -0.36 0.09 0.66 -0.75 4.13 3.76 2r0sA1 VAL 229 HB -0.96 0.04 0.15 -0.04 2.12 1.31 2r0sA1 VAL 229 HG13 -0.16 -0.03 -0.18 -0.04 0.97 0.56 2r0sA1 VAL 229 HG23 -0.56 -0.00 0.03 -0.04 0.95 0.38 2r0sA1 HIS 230 H -0.21 0.19 0.12 -0.55 8.41 7.97 2r0sA1 HIS 230 HA 0.05 0.18 0.25 -0.75 4.63 4.35 2r0sA1 HIS 230 HB2 0.03 0.01 0.04 -0.04 3.26 3.30 2r0sA1 HIS 230 HB3 0.09 -0.06 0.05 -0.04 3.20 3.23 2r0sA1 HIS 230 HD2 -0.02 0.02 0.03 -0.04 6.97 6.95 2r0sA1 HIS 230 HE1 0.03 0.13 -0.01 -0.04 7.75 7.85 2r0sA1 SER 231 H 0.05 0.05 -0.19 -0.55 8.46 7.83 2r0sA1 SER 231 HA 0.14 0.22 0.87 -0.75 4.49 4.96 2r0sA1 SER 231 HB2 0.10 -0.02 0.17 -0.04 3.95 4.15 2r0sA1 SER 231 HB3 0.13 0.01 0.10 -0.04 3.93 4.13 2r0sA1 PRO 232 HA 0.10 0.11 0.17 -0.51 4.44 4.31 2r0sA1 PRO 232 HB2 0.22 -0.02 0.03 -0.04 2.28 2.47 2r0sA1 PRO 232 HB3 0.24 -0.00 0.03 -0.04 2.02 2.25 2r0sA1 PRO 232 HG2 0.42 -0.04 0.00 -0.04 2.03 2.38 2r0sA1 PRO 232 HG3 0.17 0.20 -0.04 -0.04 2.03 2.32 2r0sA1 PRO 232 HD2 0.16 0.05 0.01 -0.04 3.68 3.86 2r0sA1 PRO 232 HD3 0.15 0.26 -0.48 -0.04 3.65 3.54 2r0sA1 ALA 234 HA 0.01 0.12 0.31 -0.75 4.34 4.03 2r0sA1 ALA 234 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 2r0sA1 LEU 235 H 0.03 0.83 0.23 -0.55 8.37 8.92 2r0sA1 LEU 235 HA -0.05 0.05 0.34 -0.75 4.35 3.94 2r0sA1 LEU 235 HB2 0.06 0.04 0.03 -0.04 1.64 1.73 2r0sA1 LEU 235 HB3 0.02 -0.05 0.01 -0.04 1.64 1.59 2r0sA1 LEU 235 HG 0.01 0.11 0.08 -0.04 1.64 1.80 2r0sA1 LEU 235 HD13 0.16 0.01 0.00 -0.04 0.93 1.05 2r0sA1 LEU 235 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 2r0sA1 SER 236 H 0.02 0.23 -0.21 -0.55 8.46 7.96 2r0sA1 SER 236 HA 0.03 0.06 0.44 -0.75 4.49 4.27 2r0sA1 SER 236 HB2 0.02 -0.01 0.02 -0.04 3.95 3.93 2r0sA1 SER 236 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2r0sA1 ILE 237 H 0.02 0.25 -0.31 -0.55 8.25 7.66 2r0sA1 ILE 237 HA 0.01 -0.00 0.39 -0.75 4.18 3.82 2r0sA1 ILE 237 HB 0.02 0.36 0.19 -0.04 1.89 2.43 2r0sA1 ILE 237 HG12 0.01 -0.05 0.01 -0.04 1.49 1.43 2r0sA1 ILE 237 HG13 0.01 -0.14 0.03 -0.04 1.21 1.07 2r0sA1 ILE 237 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2r0sA1 ILE 237 HD13 0.03 0.05 -0.02 -0.04 0.88 0.90 2r0sA1 VAL 238 H 0.03 0.53 0.00 -0.55 8.24 8.25 2r0sA1 VAL 238 HA 0.22 0.02 0.46 -0.75 4.13 4.08 2r0sA1 VAL 238 HB 0.00 0.04 0.11 -0.04 2.12 2.24 2r0sA1 VAL 238 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.91 2r0sA1 VAL 238 HG23 -0.07 0.09 0.03 -0.04 0.95 0.95 2r0sA1 LYS 239 H 0.07 0.57 -0.21 -0.55 8.42 8.30 2r0sA1 LYS 239 HA 0.11 -0.01 0.35 -0.75 4.32 4.02 2r0sA1 LYS 239 HB2 0.06 0.05 0.08 -0.04 1.87 2.02 2r0sA1 LYS 239 HB3 0.04 0.11 0.12 -0.04 1.79 2.02 2r0sA1 LYS 239 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.21 2r0sA1 LYS 239 HG3 0.03 -0.04 0.01 -0.04 1.46 1.43 2r0sA1 LYS 239 HD2 0.04 0.01 -0.04 -0.04 1.69 1.65 2r0sA1 LYS 239 HD3 0.03 0.01 -0.04 -0.04 1.68 1.63 2r0sA1 LYS 239 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2r0sA1 LYS 239 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2r0sA1 GLN 240 H 0.03 0.53 -0.14 -0.55 8.47 8.34 2r0sA1 GLN 240 HA 0.00 -0.01 0.43 -0.75 4.36 4.03 2r0sA1 GLN 240 HB2 0.00 0.06 0.13 -0.04 2.15 2.31 2r0sA1 GLN 240 HB3 -0.00 0.08 0.16 -0.04 2.02 2.21 2r0sA1 GLN 240 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 2r0sA1 GLN 240 HG3 -0.02 -0.01 -0.14 -0.04 2.39 2.18 2r0sA1 GLN 240 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2r0sA1 GLN 240 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 2r0sA1 ASN 241 H -0.01 0.69 -0.07 -0.55 8.53 8.60 2r0sA1 ASN 241 HA -0.16 -0.05 0.39 -0.75 4.76 4.19 2r0sA1 ASN 241 HB2 -0.04 0.19 0.20 -0.04 2.88 3.18 2r0sA1 ASN 241 HB3 -0.94 -0.11 -0.04 -0.04 2.79 1.66 2r0sA1 ASN 241 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 2r0sA1 ASN 241 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 2r0sA1 LEU 242 H 0.15 0.72 -0.11 -0.55 8.37 8.59 2r0sA1 LEU 242 HA 0.14 -0.08 0.41 -0.75 4.35 4.06 2r0sA1 LEU 242 HB2 0.24 0.03 0.08 -0.04 1.64 1.94 2r0sA1 LEU 242 HB3 0.05 0.11 0.14 -0.04 1.64 1.89 2r0sA1 LEU 242 HG -0.11 0.02 -0.17 -0.04 1.64 1.34 2r0sA1 LEU 242 HD13 -0.17 -0.02 -0.00 -0.04 0.93 0.69 2r0sA1 LEU 242 HD23 -0.45 -0.03 -0.15 -0.04 0.89 0.22 2r0sA1 GLU 243 H 0.00 0.69 0.00 -0.55 8.60 8.75 2r0sA1 GLU 243 HA -0.03 -0.02 0.44 -0.75 4.29 3.92 2r0sA1 GLU 243 HB2 -0.01 0.13 0.20 -0.04 2.09 2.37 2r0sA1 GLU 243 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.86 2r0sA1 GLU 243 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.25 2r0sA1 GLU 243 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 2r0sA1 ILE 244 H -0.04 0.48 -0.24 -0.55 8.25 7.90 2r0sA1 ILE 244 HA -0.03 0.13 0.68 -0.75 4.18 4.20 2r0sA1 ILE 244 HB -0.03 -0.06 0.11 -0.04 1.89 1.86 2r0sA1 ILE 244 HG12 -0.06 0.25 0.09 -0.04 1.49 1.72 2r0sA1 ILE 244 HG13 -0.07 -0.07 -0.18 -0.04 1.21 0.86 2r0sA1 ILE 244 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.83 2r0sA1 ILE 244 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.68 2r0sA1 GLY 245 H -0.04 0.34 -0.23 -0.55 8.43 7.96 2r0sA1 GLY 245 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 2r0sA1 GLY 245 HA3 -0.02 0.08 0.63 -0.51 4.01 4.19 2r0sA1 GLN 246 H -0.13 0.48 0.07 -0.55 8.47 8.35 2r0sA1 GLN 246 HA -0.09 0.09 0.43 -0.75 4.36 4.04 2r0sA1 GLN 246 HB2 -0.34 -0.00 0.10 -0.04 2.15 1.87 2r0sA1 GLN 246 HB3 -0.29 -0.03 0.00 -0.04 2.02 1.67 2r0sA1 GLN 246 HG2 -0.10 0.02 -0.06 -0.04 2.40 2.22 2r0sA1 GLN 246 HG3 -0.13 -0.02 -0.00 -0.04 2.39 2.20 2r0sA1 GLN 246 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.87 2r0sA1 GLN 246 HE22 -0.08 0.00 0.01 -0.04 7.69 7.58 2r0sA1 TYR 247 H -0.05 0.14 -0.31 -0.55 8.29 7.53 2r0sA1 TYR 247 HA 0.06 0.11 0.82 -0.75 4.56 4.80 2r0sA1 TYR 247 HB2 0.05 0.02 -0.02 -0.04 3.06 3.08 2r0sA1 TYR 247 HB3 0.10 -0.05 -0.11 -0.04 2.98 2.88 2r0sA1 TYR 247 HD2 0.09 -0.02 -0.15 -0.04 7.15 7.03 2r0sA1 TYR 247 HE2 0.09 0.11 -0.02 -0.04 6.85 6.98 2r0sA1 SER 248 H 0.18 0.13 0.13 -0.55 8.46 8.36 2r0sA1 SER 248 HA 0.09 0.21 0.50 -0.75 4.49 4.54 2r0sA1 SER 248 HB2 0.08 0.08 0.09 -0.04 3.95 4.16 2r0sA1 SER 248 HB3 0.14 -0.05 0.11 -0.04 3.93 4.09 2r0sA1 LYS 249 H 0.19 0.07 0.06 -0.55 8.42 8.19 2r0sA1 LYS 249 HA 0.18 0.24 0.93 -0.75 4.32 4.92 2r0sA1 LYS 249 HB2 0.24 -0.11 -0.00 -0.04 1.87 1.95 2r0sA1 LYS 249 HB3 0.28 0.09 -0.08 -0.04 1.79 2.04 2r0sA1 LYS 249 HG2 0.22 0.00 -0.15 -0.04 1.46 1.49 2r0sA1 LYS 249 HG3 0.20 -0.11 -0.23 -0.04 1.46 1.27 2r0sA1 LYS 249 HD2 0.49 0.14 0.02 -0.04 1.69 2.30 2r0sA1 LYS 249 HD3 0.29 0.12 0.05 -0.04 1.68 2.10 2r0sA1 LYS 249 HE2 0.30 -0.09 -0.03 -0.04 2.99 3.12 2r0sA1 LYS 249 HE3 0.44 0.08 -0.02 -0.04 2.99 3.46 2r0sA1 ILE 250 H 0.22 0.67 0.10 -0.55 8.25 8.69 2r0sA1 ILE 250 HA 0.07 0.05 0.25 -0.75 4.18 3.80 2r0sA1 ILE 250 HB 0.30 -0.01 0.18 -0.04 1.89 2.32 2r0sA1 ILE 250 HG12 0.16 -0.03 0.01 -0.04 1.49 1.58 2r0sA1 ILE 250 HG13 0.23 0.19 0.02 -0.04 1.21 1.60 2r0sA1 ILE 250 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.71 2r0sA1 ILE 250 HD13 0.43 -0.01 0.08 -0.04 0.88 1.34 2r0sA1 TYR 251 H 0.34 0.13 -0.19 -0.55 8.29 8.02 2r0sA1 TYR 251 HA 0.03 0.06 0.38 -0.75 4.56 4.29 2r0sA1 TYR 251 HB2 0.05 0.02 0.04 -0.04 3.06 3.13 2r0sA1 TYR 251 HB3 -0.00 0.05 -0.02 -0.04 2.98 2.97 2r0sA1 TYR 251 HD2 0.05 -0.05 -0.06 -0.04 7.15 7.05 2r0sA1 TYR 251 HE2 0.09 0.03 -0.11 -0.04 6.85 6.82 2r0sA1 ASP 252 H 0.16 0.14 -0.29 -0.55 8.40 7.86 2r0sA1 ASP 252 HA 0.05 0.10 0.57 -0.75 4.63 4.59 2r0sA1 ASP 252 HB2 0.20 0.06 0.11 -0.04 2.71 3.04 2r0sA1 ASP 252 HB3 0.28 0.06 0.05 -0.04 2.70 3.05 2r0sA1 PHE 253 H -0.05 0.32 -0.16 -0.55 8.34 7.91 2r0sA1 PHE 253 HA -1.41 0.04 0.48 -0.75 4.62 2.99 2r0sA1 PHE 253 HB2 -0.42 -0.06 0.02 -0.04 3.15 2.66 2r0sA1 PHE 253 HB3 -0.27 0.17 0.14 -0.04 3.06 3.05 2r0sA1 PHE 253 HD2 -0.25 0.01 -0.07 -0.04 7.28 6.93 2r0sA1 PHE 253 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 2r0sA1 PHE 253 HZ -0.00 -0.02 -0.08 -0.04 7.32 7.18 2r0sA1 ILE 254 H -0.17 0.40 -0.01 -0.55 8.25 7.92 2r0sA1 ILE 254 HA -0.32 0.02 0.28 -0.75 4.18 3.40 2r0sA1 ILE 254 HB -0.34 -0.03 0.10 -0.04 1.89 1.57 2r0sA1 ILE 254 HG12 -0.18 -0.01 -0.02 -0.04 1.49 1.24 2r0sA1 ILE 254 HG13 -0.22 0.13 -0.03 -0.04 1.21 1.05 2r0sA1 ILE 254 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.71 2r0sA1 ILE 254 HD13 -0.88 -0.02 -0.09 -0.04 0.88 -0.15 2r0sA1 ILE 255 H -0.22 0.52 -0.19 -0.55 8.25 7.81 2r0sA1 ILE 255 HA -0.56 -0.00 0.33 -0.75 4.18 3.20 2r0sA1 ILE 255 HB -0.21 0.08 0.12 -0.04 1.89 1.84 2r0sA1 ILE 255 HG12 -0.03 0.09 0.06 -0.04 1.49 1.57 2r0sA1 ILE 255 HG13 -0.08 -0.03 -0.03 -0.04 1.21 1.03 2r0sA1 ILE 255 HG23 -0.64 -0.01 -0.17 -0.04 0.93 0.06 2r0sA1 ILE 255 HD13 -0.36 -0.02 -0.01 -0.04 0.88 0.45 2r0sA1 ASP 256 H -0.37 0.35 -0.25 -0.55 8.40 7.58 2r0sA1 ASP 256 HA -0.20 0.03 0.33 -0.75 4.63 4.04 2r0sA1 ASP 256 HB2 -0.35 0.14 0.15 -0.04 2.71 2.61 2r0sA1 ASP 256 HB3 -0.12 -0.07 0.10 -0.04 2.70 2.57 2r0sA1 LEU 258 HA -0.01 -0.13 0.33 -0.75 4.35 3.78 2r0sA1 LEU 258 HB2 -0.32 0.11 0.07 -0.04 1.64 1.46 2r0sA1 LEU 258 HB3 0.21 -0.08 -0.03 -0.04 1.64 1.70 2r0sA1 LEU 258 HG 0.01 0.25 0.07 -0.04 1.64 1.93 2r0sA1 LEU 258 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.85 2r0sA1 LEU 258 HD23 0.26 -0.03 0.04 -0.04 0.89 1.12 2r0sA1 LEU 259 H -0.27 0.76 -0.80 -0.55 8.37 7.50 2r0sA1 LEU 259 HA 0.22 -0.03 0.45 -0.75 4.35 4.24 2r0sA1 LEU 259 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 2r0sA1 LEU 259 HB3 -0.11 0.14 0.12 -0.04 1.64 1.75 2r0sA1 LEU 259 HG 0.03 -0.03 -0.18 -0.04 1.64 1.41 2r0sA1 LEU 259 HD13 0.17 -0.01 0.06 -0.04 0.93 1.10 2r0sA1 LEU 259 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 2r0sA1 VAL 260 H -0.35 0.49 0.19 -0.55 8.24 8.02 2r0sA1 VAL 260 HA -0.09 0.06 0.44 -0.75 4.13 3.79 2r0sA1 VAL 260 HB -0.95 -0.04 0.05 -0.04 2.12 1.13 2r0sA1 VAL 260 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 2r0sA1 VAL 260 HG23 -0.24 0.09 -0.05 -0.04 0.95 0.72 2r0sA1 PHE 261 H -0.73 0.16 -0.19 -0.55 8.34 7.03 2r0sA1 PHE 261 HA -0.23 0.04 0.47 -0.75 4.62 4.15 2r0sA1 PHE 261 HB2 -0.18 0.08 0.08 -0.04 3.15 3.10 2r0sA1 PHE 261 HB3 -0.33 0.05 0.10 -0.04 3.06 2.84 2r0sA1 PHE 261 HD2 -0.53 0.02 -0.03 -0.04 7.28 6.71 2r0sA1 PHE 261 HE2 -0.47 0.00 -0.07 -0.04 7.38 6.80 2r0sA1 PHE 261 HZ -0.33 -0.02 -0.08 -0.04 7.32 6.85 2r0sA1 GLN 262 H 0.04 0.79 -0.01 -0.55 8.47 8.73 2r0sA1 GLN 262 HA -0.02 -0.01 0.44 -0.75 4.36 4.01 2r0sA1 GLN 262 HB2 0.14 0.09 0.08 -0.04 2.15 2.41 2r0sA1 GLN 262 HB3 0.04 -0.01 0.00 -0.04 2.02 2.02 2r0sA1 GLN 262 HG2 0.18 0.15 0.03 -0.04 2.40 2.72 2r0sA1 GLN 262 HG3 0.15 -0.04 -0.06 -0.04 2.39 2.39 2r0sA1 GLN 262 HE21 0.20 -0.02 -0.11 -0.04 6.97 7.00 2r0sA1 GLN 262 HE22 0.14 0.00 -0.08 -0.04 7.69 7.71 2r0sA1 ASN 263 H 0.03 0.65 -0.18 -0.55 8.53 8.48 2r0sA1 ASN 263 HA 0.02 0.04 0.46 -0.75 4.76 4.53 2r0sA1 ASN 263 HB2 0.07 0.19 0.16 -0.04 2.88 3.26 2r0sA1 ASN 263 HB3 0.06 -0.12 0.01 -0.04 2.79 2.70 2r0sA1 ASN 263 HD21 0.04 0.36 0.00 -0.04 7.03 7.39 2r0sA1 ASN 263 HD22 0.05 -0.13 0.02 -0.04 7.74 7.64 2r0sA1 ALA 264 H 0.10 0.39 -0.31 -0.55 8.40 8.04 2r0sA1 ALA 264 HA 0.24 -0.03 0.57 -0.75 4.34 4.37 2r0sA1 ALA 264 HB3 0.25 0.04 0.06 -0.04 1.41 1.72 2r0sA1 HIS 265 H -0.06 0.33 -0.18 -0.55 8.41 7.96 2r0sA1 HIS 265 HA -0.21 0.01 0.54 -0.75 4.63 4.21 2r0sA1 HIS 265 HB2 -0.06 0.19 0.13 -0.04 3.26 3.49 2r0sA1 HIS 265 HB3 -0.05 -0.02 -0.01 -0.04 3.20 3.08 2r0sA1 HIS 265 HD2 -1.61 -0.04 -0.07 -0.04 6.97 5.21 2r0sA1 HIS 265 HE1 -0.13 -0.08 -0.12 -0.04 7.75 7.38 2r0sA1 ILE 266 H 0.12 0.22 -0.33 -0.55 8.25 7.70 2r0sA1 ILE 266 HA 0.06 0.10 0.57 -0.75 4.18 4.16 2r0sA1 ILE 266 HB 0.00 0.02 0.19 -0.04 1.89 2.06 2r0sA1 ILE 266 HG12 -0.04 0.12 0.03 -0.04 1.49 1.56 2r0sA1 ILE 266 HG13 0.03 -0.01 -0.04 -0.04 1.21 1.15 2r0sA1 ILE 266 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.69 2r0sA1 ILE 266 HD13 -0.05 -0.04 -0.05 -0.04 0.88 0.70 2r0sA1 PHE 267 H 0.20 0.44 0.01 -0.55 8.34 8.43 2r0sA1 PHE 267 HA -0.06 0.06 0.33 -0.75 4.62 4.20 2r0sA1 PHE 267 HB2 -0.23 0.02 0.11 -0.04 3.15 3.01 2r0sA1 PHE 267 HB3 0.09 -0.01 0.14 -0.04 3.06 3.24 2r0sA1 PHE 267 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.22 2r0sA1 PHE 267 HE2 0.05 -0.05 -0.11 -0.04 7.38 7.23 2r0sA1 PHE 267 HZ 0.08 -0.08 -0.04 -0.04 7.32 7.25 2r0sA1 ASN 268 H 0.24 0.42 -0.17 -0.55 8.53 8.48 2r0sA1 ASN 268 HA -0.09 0.02 0.60 -0.75 4.76 4.53 2r0sA1 ASN 268 HB2 0.33 0.23 0.02 -0.04 2.88 3.43 2r0sA1 ASN 268 HB3 0.17 -0.16 0.05 -0.04 2.79 2.81 2r0sA1 ASN 268 HD21 0.33 -0.04 0.00 -0.04 7.03 7.28 2r0sA1 ASN 268 HD22 0.28 0.34 0.13 -0.04 7.74 8.45 2r0sA1 ASP 269 H -0.01 -0.01 0.16 -0.55 8.40 8.00 2r0sA1 ASP 269 HA -0.00 0.27 0.59 -0.75 4.63 4.74 2r0sA1 ASP 269 HB2 -0.05 0.07 0.15 -0.04 2.71 2.84 2r0sA1 ASP 269 HB3 -0.07 -0.16 0.12 -0.04 2.70 2.55 2r0sA1 PRO 270 HA -2.22 0.12 0.40 -0.51 4.44 2.23 2r0sA1 PRO 270 HB2 -0.40 -0.04 0.02 -0.04 2.28 1.81 2r0sA1 PRO 270 HB3 -0.58 0.05 0.09 -0.04 2.02 1.54 2r0sA1 PRO 270 HG2 -0.45 0.03 0.09 -0.04 2.03 1.66 2r0sA1 PRO 270 HG3 -0.46 0.15 0.10 -0.04 2.03 1.79 2r0sA1 PRO 270 HD2 -0.45 0.00 0.22 -0.04 3.68 3.41 2r0sA1 PRO 270 HD3 -0.21 0.33 0.25 -0.04 3.65 3.98 2r0sA1 SER 271 H -0.23 0.03 -0.44 -0.55 8.46 7.27 2r0sA1 SER 271 HA -0.11 0.13 0.40 -0.75 4.49 4.16 2r0sA1 SER 271 HB2 -0.07 -0.00 0.07 -0.04 3.95 3.90 2r0sA1 SER 271 HB3 -0.13 0.01 0.04 -0.04 3.93 3.81 2r0sA1 ALA 272 H -0.06 0.51 -0.26 -0.55 8.40 8.05 2r0sA1 ALA 272 HA 0.02 0.02 0.47 -0.75 4.34 4.10 2r0sA1 ALA 272 HB3 0.08 0.02 0.11 -0.04 1.41 1.57 2r0sA1 LEU 273 H 0.05 0.15 0.21 -0.55 8.37 8.23 2r0sA1 LEU 273 HA 0.07 0.13 0.48 -0.75 4.35 4.28 2r0sA1 LEU 273 HB2 0.04 -0.03 0.18 -0.04 1.64 1.80 2r0sA1 LEU 273 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 2r0sA1 LEU 273 HG 0.03 0.06 0.11 -0.04 1.64 1.80 2r0sA1 LEU 273 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 2r0sA1 LEU 273 HD23 0.03 0.00 0.05 -0.04 0.89 0.93 2r0sA1 ILE 274 H 0.09 0.09 -0.14 -0.55 8.25 7.75 2r0sA1 ILE 274 HA 0.12 0.07 0.43 -0.75 4.18 4.06 2r0sA1 ILE 274 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 2r0sA1 ILE 274 HG12 0.04 0.05 -0.08 -0.04 1.49 1.45 2r0sA1 ILE 274 HG13 -0.14 -0.01 0.05 -0.04 1.21 1.06 2r0sA1 ILE 274 HG23 0.13 0.02 -0.08 -0.04 0.93 0.96 2r0sA1 ILE 274 HD13 -0.32 0.02 -0.03 -0.04 0.88 0.51 2r0sA1 TYR 275 H 0.27 0.14 -0.47 -0.55 8.29 7.68 2r0sA1 TYR 275 HA 0.27 0.09 0.29 -0.75 4.56 4.46 2r0sA1 TYR 275 HB2 0.13 -0.01 -0.07 -0.04 3.06 3.07 2r0sA1 TYR 275 HB3 0.10 0.23 0.03 -0.04 2.98 3.29 2r0sA1 TYR 275 HD2 0.13 0.06 -0.32 -0.04 7.15 6.98 2r0sA1 TYR 275 HE2 -0.06 0.16 0.02 -0.04 6.85 6.93 2r0sA1 LYS 276 H 0.27 0.39 -0.12 -0.55 8.42 8.41 2r0sA1 LYS 276 HA 0.22 0.05 0.43 -0.75 4.32 4.26 2r0sA1 LYS 276 HB2 0.12 0.07 0.09 -0.04 1.87 2.11 2r0sA1 LYS 276 HB3 0.11 0.12 0.17 -0.04 1.79 2.15 2r0sA1 LYS 276 HG2 0.06 -0.05 -0.28 -0.04 1.46 1.15 2r0sA1 LYS 276 HG3 0.07 -0.00 0.02 -0.04 1.46 1.50 2r0sA1 LYS 276 HD2 0.04 0.03 0.00 -0.04 1.69 1.73 2r0sA1 LYS 276 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 2r0sA1 LYS 276 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2r0sA1 LYS 276 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2r0sA1 ASP 277 H 0.15 0.55 -0.12 -0.55 8.40 8.43 2r0sA1 ASP 277 HA 0.05 -0.05 0.43 -0.75 4.63 4.30 2r0sA1 ASP 277 HB2 0.25 0.08 0.12 -0.04 2.71 3.13 2r0sA1 ASP 277 HB3 0.23 0.03 0.03 -0.04 2.70 2.95 2r0sA1 ALA 278 H 0.16 0.56 -0.29 -0.55 8.40 8.28 2r0sA1 ALA 278 HA -0.39 -0.03 0.42 -0.75 4.34 3.58 2r0sA1 ALA 278 HB3 -0.21 0.08 0.11 -0.04 1.41 1.36 2r0sA1 THR 279 H 0.07 0.50 -0.16 -0.55 8.28 8.14 2r0sA1 THR 279 HA 0.09 0.02 0.44 -0.75 4.39 4.19 2r0sA1 THR 279 HB 0.10 0.15 0.19 -0.04 4.32 4.72 2r0sA1 THR 279 HG23 0.07 -0.03 -0.10 -0.04 1.22 1.12 2r0sA1 THR 280 H -0.01 0.60 -0.04 -0.55 8.28 8.27 2r0sA1 THR 280 HA -0.02 0.00 0.39 -0.75 4.39 4.00 2r0sA1 THR 280 HB -0.05 0.09 0.13 -0.04 4.32 4.44 2r0sA1 THR 280 HG23 -0.06 -0.03 -0.09 -0.04 1.22 1.00 2r0sA1 LEU 281 H -0.27 0.71 -0.16 -0.55 8.37 8.09 2r0sA1 LEU 281 HA -0.19 -0.03 0.45 -0.75 4.35 3.82 2r0sA1 LEU 281 HB2 -1.01 0.13 0.12 -0.04 1.64 0.84 2r0sA1 LEU 281 HB3 -1.24 -0.04 -0.02 -0.04 1.64 0.30 2r0sA1 LEU 281 HG -0.22 0.03 -0.03 -0.04 1.64 1.38 2r0sA1 LEU 281 HD13 -0.39 -0.01 -0.28 -0.04 0.93 0.21 2r0sA1 LEU 281 HD23 -0.08 -0.04 -0.05 -0.04 0.89 0.68 2r0sA1 THR 282 H -0.47 0.68 -0.10 -0.55 8.28 7.84 2r0sA1 THR 282 HA -0.07 -0.00 0.47 -0.75 4.39 4.04 2r0sA1 THR 282 HB -0.02 0.14 0.19 -0.04 4.32 4.58 2r0sA1 THR 282 HG23 0.13 -0.02 -0.09 -0.04 1.22 1.19 2r0sA1 ASN 283 H -0.02 0.62 -0.15 -0.55 8.53 8.42 2r0sA1 ASN 283 HA 0.07 -0.01 0.38 -0.75 4.76 4.45 2r0sA1 ASN 283 HB2 0.03 0.11 0.14 -0.04 2.88 3.13 2r0sA1 ASN 283 HB3 0.06 -0.04 0.01 -0.04 2.79 2.77 2r0sA1 ASN 283 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.93 2r0sA1 ASN 283 HD22 0.03 -0.03 -0.07 -0.04 7.74 7.63 2r0sA1 TYR 284 H 0.11 0.61 -0.08 -0.55 8.29 8.37 2r0sA1 TYR 284 HA 0.06 0.02 0.48 -0.75 4.56 4.36 2r0sA1 TYR 284 HB2 -0.04 0.03 0.10 -0.04 3.06 3.12 2r0sA1 TYR 284 HB3 -0.03 0.06 0.15 -0.04 2.98 3.12 2r0sA1 TYR 284 HD2 -0.02 0.04 -0.00 -0.04 7.15 7.14 2r0sA1 TYR 284 HE2 0.03 0.06 -0.12 -0.04 6.85 6.78 2r0sA1 PHE 285 H 0.16 0.83 -0.02 -0.55 8.34 8.76 2r0sA1 PHE 285 HA -0.10 -0.04 0.47 -0.75 4.62 4.21 2r0sA1 PHE 285 HB2 0.06 0.04 0.12 -0.04 3.15 3.33 2r0sA1 PHE 285 HB3 0.03 0.13 0.17 -0.04 3.06 3.35 2r0sA1 PHE 285 HD2 0.01 0.01 -0.01 -0.04 7.28 7.25 2r0sA1 PHE 285 HE2 -0.10 0.02 -0.03 -0.04 7.38 7.23 2r0sA1 PHE 285 HZ -0.42 -0.04 -0.08 -0.04 7.32 6.74 2r0sA1 ASN 286 H 0.09 0.68 -0.11 -0.55 8.53 8.64 2r0sA1 ASN 286 HA -0.19 -0.04 0.45 -0.75 4.76 4.23 2r0sA1 ASN 286 HB2 0.06 0.15 0.16 -0.04 2.88 3.21 2r0sA1 ASN 286 HB3 0.03 -0.06 0.01 -0.04 2.79 2.73 2r0sA1 ASN 286 HD21 0.12 -0.05 -0.02 -0.04 7.03 7.04 2r0sA1 ASN 286 HD22 0.09 0.00 -0.07 -0.04 7.74 7.72 2r0sA1 TYR 287 H 0.09 0.58 -0.20 -0.55 8.29 8.20 2r0sA1 TYR 287 HA -0.05 -0.01 0.49 -0.75 4.56 4.23 2r0sA1 TYR 287 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 2r0sA1 TYR 287 HB3 -0.08 0.15 0.21 -0.04 2.98 3.22 2r0sA1 TYR 287 HD2 -0.12 0.03 -0.09 -0.04 7.15 6.93 2r0sA1 TYR 287 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 2r0sA1 LEU 288 H -0.18 0.65 -0.06 -0.55 8.37 8.23 2r0sA1 LEU 288 HA -0.31 -0.01 0.43 -0.75 4.35 3.71 2r0sA1 LEU 288 HB2 -0.28 0.16 0.22 -0.04 1.64 1.71 2r0sA1 LEU 288 HB3 -0.19 -0.10 0.03 -0.04 1.64 1.34 2r0sA1 LEU 288 HG -0.68 0.20 0.03 -0.04 1.64 1.15 2r0sA1 LEU 288 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2r0sA1 LEU 288 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.85 2r0sA1 ILE 289 H -0.46 0.66 -0.08 -0.55 8.25 7.82 2r0sA1 ILE 289 HA -0.36 -0.07 0.40 -0.75 4.18 3.40 2r0sA1 ILE 289 HB -0.36 0.11 0.18 -0.04 1.89 1.78 2r0sA1 ILE 289 HG12 -1.22 0.23 0.10 -0.04 1.49 0.55 2r0sA1 ILE 289 HG13 -1.12 0.00 -0.01 -0.04 1.21 0.04 2r0sA1 ILE 289 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2r0sA1 ILE 289 HD13 -0.63 -0.03 -0.03 -0.04 0.88 0.15 2r0sA1 GLN 290 H -0.15 0.65 -0.01 -0.55 8.47 8.42 2r0sA1 GLN 290 HA 0.11 -0.01 0.43 -0.75 4.36 4.13 2r0sA1 GLN 290 HB2 -0.07 0.13 0.16 -0.04 2.15 2.33 2r0sA1 GLN 290 HB3 -0.02 -0.04 0.00 -0.04 2.02 1.93 2r0sA1 GLN 290 HG2 -0.01 0.09 0.12 -0.04 2.40 2.56 2r0sA1 GLN 290 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2r0sA1 GLN 290 HE21 0.14 -0.01 -0.06 -0.04 6.97 7.00 2r0sA1 GLN 290 HE22 0.10 0.01 -0.03 -0.04 7.69 7.72 2r0sA1 LYS 291 H -0.33 0.63 -0.04 -0.55 8.42 8.13 2r0sA1 LYS 291 HA -0.14 0.12 0.61 -0.75 4.32 4.16 2r0sA1 LYS 291 HB2 -0.98 0.10 0.04 -0.04 1.87 0.99 2r0sA1 LYS 291 HB3 -0.28 -0.06 0.08 -0.04 1.79 1.49 2r0sA1 LYS 291 HG2 -0.30 0.03 0.11 -0.04 1.46 1.26 2r0sA1 LYS 291 HG3 -0.12 -0.00 0.02 -0.04 1.46 1.32 2r0sA1 LYS 291 HD2 -0.08 0.05 -0.13 -0.04 1.69 1.48 2r0sA1 LYS 291 HD3 -0.05 -0.04 -0.15 -0.04 1.68 1.39 2r0sA1 LYS 291 HE2 0.07 0.02 -0.01 -0.04 2.99 3.03 2r0sA1 LYS 291 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2r0sA1 GLU 292 H -0.30 0.33 -0.07 -0.55 8.60 8.02 2r0sA1 GLU 292 HA -0.07 0.19 1.02 -0.75 4.29 4.67 2r0sA1 GLU 292 HB2 -0.20 0.07 0.22 -0.04 2.09 2.14 2r0sA1 GLU 292 HB3 0.16 -0.06 0.04 -0.04 1.99 2.08 2r0sA1 GLU 292 HG2 -0.03 0.06 -0.14 -0.04 2.34 2.18 2r0sA1 GLU 292 HG3 -0.35 0.02 -0.19 -0.04 2.34 1.78 2r0sA1 PHE 293 H -0.41 0.76 0.29 -0.55 8.34 8.42 2r0sA1 PHE 293 HA -0.44 -0.01 0.30 -0.75 4.62 3.71 2r0sA1 PHE 293 HB2 -1.35 -0.03 0.04 -0.04 3.15 1.76 2r0sA1 PHE 293 HB3 -0.68 0.10 0.26 -0.04 3.06 2.69 2r0sA1 PHE 293 HD2 -0.60 0.03 -0.04 -0.04 7.28 6.63 2r0sA1 PHE 293 HE2 -0.63 -0.01 -0.03 -0.04 7.38 6.67 2r0sA1 PHE 293 HZ -0.21 -0.03 -0.01 -0.04 7.32 7.02 2r0sA1 PHE 294 H -0.08 0.73 0.16 -0.55 8.34 8.60 2r0sA1 PHE 294 HA -0.47 -0.04 0.53 -0.75 4.62 3.88 2r0sA1 PHE 294 HB2 -0.08 0.21 0.16 -0.04 3.15 3.40 2r0sA1 PHE 294 HB3 -0.07 -0.04 -0.00 -0.04 3.06 2.90 2r0sA1 PHE 294 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 2r0sA1 PHE 294 HE2 0.11 0.03 0.03 -0.04 7.38 7.51 2r0sA1 PHE 294 HZ 0.22 -0.03 -0.00 -0.04 7.32 7.46 2r0sA1 PRO 295 HA -0.01 -0.01 0.56 -0.51 4.44 4.48 2r0sA1 PRO 295 HB2 -0.03 0.13 -0.07 -0.04 2.28 2.27 2r0sA1 PRO 295 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 2r0sA1 PRO 295 HG2 -0.05 0.19 -0.08 -0.04 2.03 2.06 2r0sA1 PRO 295 HG3 -0.01 -0.03 0.02 -0.04 2.03 1.97 2r0sA1 PRO 295 HD2 -0.07 -0.04 -0.80 -0.04 3.68 2.73 2r0sA1 PRO 295 HD3 0.06 0.23 -0.07 -0.04 3.65 3.82 2r0sA1 GLU 296 H -0.09 0.67 -0.20 -0.55 8.60 8.44 2r0sA1 GLU 296 HA -0.02 -0.01 0.51 -0.75 4.29 4.01 2r0sA1 GLU 296 HB2 0.06 0.06 0.11 -0.04 2.09 2.27 2r0sA1 GLU 296 HB3 -0.03 0.13 0.16 -0.04 1.99 2.22 2r0sA1 GLU 296 HG2 -0.01 -0.05 -0.23 -0.04 2.34 2.02 2r0sA1 GLU 296 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 2r0sA1 LEU 297 H -0.28 0.58 -0.05 -0.55 8.37 8.08 2r0sA1 LEU 297 HA -0.16 -0.04 0.42 -0.75 4.35 3.82 2r0sA1 LEU 297 HB2 -0.17 0.18 0.19 -0.04 1.64 1.80 2r0sA1 LEU 297 HB3 -0.19 -0.08 -0.00 -0.04 1.64 1.33 2r0sA1 LEU 297 HG -1.12 0.18 0.02 -0.04 1.64 0.68 2r0sA1 LEU 297 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.64 2r0sA1 LEU 297 HD23 -0.22 -0.03 -0.04 -0.04 0.89 0.56 2r0sA1 GLN 298 H -0.04 0.57 -0.14 -0.55 8.47 8.31 2r0sA1 GLN 298 HA -0.02 -0.00 0.43 -0.75 4.36 4.01 2r0sA1 GLN 298 HB2 0.02 0.03 0.11 -0.04 2.15 2.26 2r0sA1 GLN 298 HB3 -0.00 0.11 0.16 -0.04 2.02 2.25 2r0sA1 GLN 298 HG2 -0.00 -0.02 -0.18 -0.04 2.40 2.16 2r0sA1 GLN 298 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 2r0sA1 GLN 298 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2r0sA1 GLN 298 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.59 2r0sA1 ASP 299 H -0.03 0.66 -0.08 -0.55 8.40 8.40 2r0sA1 ASP 299 HA -0.01 0.00 0.44 -0.75 4.63 4.31 2r0sA1 ASP 299 HB2 -0.01 0.05 0.13 -0.04 2.71 2.83 2r0sA1 ASP 299 HB3 -0.02 0.10 0.19 -0.04 2.70 2.93 2r0sA1 LEU 300 H -0.04 0.66 -0.11 -0.55 8.37 8.33 2r0sA1 LEU 300 HA -0.03 0.02 0.37 -0.75 4.35 3.96 2r0sA1 LEU 300 HB2 -0.06 0.10 0.08 -0.04 1.64 1.71 2r0sA1 LEU 300 HB3 -0.04 -0.10 -0.14 -0.04 1.64 1.32 2r0sA1 LEU 300 HG -0.02 0.13 0.06 -0.04 1.64 1.76 2r0sA1 LEU 300 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2r0sA1 LEU 300 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2r0sA1 ASN 301 H -0.06 0.64 -0.20 -0.55 8.53 8.36 2r0sA1 ASN 301 HA -0.06 0.01 0.51 -0.75 4.76 4.46 2r0sA1 ASN 301 HB2 -0.11 0.07 0.12 -0.04 2.88 2.91 2r0sA1 ASN 301 HB3 -0.05 0.09 0.16 -0.04 2.79 2.95 2r0sA1 ASN 301 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 2r0sA1 ASN 301 HD22 -0.02 0.03 0.00 -0.04 7.74 7.71 2r0sA1 GLU 302 H -0.02 0.65 -0.05 -0.55 8.60 8.63 2r0sA1 GLU 302 HA -0.01 -0.00 0.44 -0.75 4.29 3.96 2r0sA1 GLU 302 HB2 -0.01 0.13 0.19 -0.04 2.09 2.36 2r0sA1 GLU 302 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 2r0sA1 GLU 302 HG2 -0.00 -0.07 0.07 -0.04 2.34 2.29 2r0sA1 GLU 302 HG3 -0.01 0.07 0.11 -0.04 2.34 2.48 2r0sA1 ARG 303 H -0.02 0.37 -0.36 -0.55 8.46 7.90 2r0sA1 ARG 303 HA -0.01 0.10 0.63 -0.75 4.34 4.31 2r0sA1 ARG 303 HB2 -0.01 0.01 0.09 -0.04 1.90 1.94 2r0sA1 ARG 303 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.83 2r0sA1 ARG 303 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2r0sA1 ARG 303 HG3 -0.01 0.26 0.04 -0.04 1.67 1.92 2r0sA1 ARG 303 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 2r0sA1 ARG 303 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2r0sA1 GLY 304 H -0.02 0.42 -0.49 -0.55 8.43 7.79 2r0sA1 GLY 304 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 2r0sA1 GLY 304 HA3 -0.01 0.00 0.46 -0.51 4.01 3.95 2r0sA1 GLU 305 H -0.03 0.68 0.01 -0.55 8.60 8.72 2r0sA1 GLU 305 HA -0.02 0.15 0.69 -0.75 4.29 4.36 2r0sA1 GLU 305 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 2r0sA1 GLU 305 HB3 -0.02 -0.07 0.11 -0.04 1.99 1.97 2r0sA1 GLU 305 HG2 -0.01 0.04 -0.15 -0.04 2.34 2.18 2r0sA1 GLU 305 HG3 -0.01 0.07 -0.20 -0.04 2.34 2.15 2r0sA1 ILE 306 H -0.04 0.29 -0.16 -0.55 8.25 7.78 2r0sA1 ILE 306 HA -0.05 0.06 0.58 -0.75 4.18 4.03 2r0sA1 ILE 306 HB -0.06 0.08 -0.28 -0.04 1.89 1.59 2r0sA1 ILE 306 HG12 -0.12 0.09 -0.25 -0.04 1.49 1.17 2r0sA1 ILE 306 HG13 -0.06 -0.09 0.05 -0.04 1.21 1.07 2r0sA1 ILE 306 HG23 -0.10 -0.01 -0.32 -0.04 0.93 0.45 2r0sA1 ILE 306 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 2r0sA1 ASN 307 H -0.06 0.11 0.09 -0.55 8.53 8.12 2r0sA1 ASN 307 HA -0.08 0.20 0.84 -0.75 4.76 4.97 2r0sA1 ASN 307 HB2 -0.05 -0.09 0.15 -0.04 2.88 2.85 2r0sA1 ASN 307 HB3 -0.05 0.03 -0.04 -0.04 2.79 2.69 2r0sA1 ASN 307 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 2r0sA1 ASN 307 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.63 2r0sA1 LEU 308 H -0.16 0.29 0.07 -0.55 8.37 8.02 2r0sA1 LEU 308 HA -0.39 0.12 0.92 -0.75 4.35 4.24 2r0sA1 LEU 308 HB2 -0.40 0.02 0.16 -0.04 1.64 1.38 2r0sA1 LEU 308 HB3 -1.43 0.04 0.04 -0.04 1.64 0.25 2r0sA1 LEU 308 HG -0.29 -0.02 -0.22 -0.04 1.64 1.07 2r0sA1 LEU 308 HD13 -0.43 0.03 -0.07 -0.04 0.93 0.41 2r0sA1 LEU 308 HD23 -0.48 0.02 -0.06 -0.04 0.89 0.33 2r0sA1 GLU 309 H -0.20 0.23 0.17 -0.55 8.60 8.25 2r0sA1 GLU 309 HA -0.04 0.23 0.84 -0.75 4.29 4.56 2r0sA1 GLU 309 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 2r0sA1 GLU 309 HB3 -0.02 0.04 -0.12 -0.04 1.99 1.86 2r0sA1 GLU 309 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.21 2r0sA1 GLU 309 HG3 -0.00 -0.00 -0.17 -0.04 2.34 2.13 2r0sA1 PHE 310 H 0.20 0.26 0.20 -0.55 8.34 8.44 2r0sA1 PHE 310 HA 0.14 0.09 0.99 -0.75 4.62 5.08 2r0sA1 PHE 310 HB2 0.01 -0.04 -0.01 -0.04 3.15 3.07 2r0sA1 PHE 310 HB3 -0.10 0.05 -0.19 -0.04 3.06 2.77 2r0sA1 PHE 310 HD2 0.23 0.04 -0.12 -0.04 7.28 7.39 2r0sA1 PHE 310 HE2 0.06 0.01 -0.23 -0.04 7.38 7.18 2r0sA1 PHE 310 HZ 0.09 0.26 -0.08 -0.04 7.32 7.55 2r0sA1 ASP 311 H 0.13 0.29 0.12 -0.55 8.40 8.40 2r0sA1 ASP 311 HA 0.01 0.13 0.78 -0.75 4.63 4.80 2r0sA1 ASP 311 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 2r0sA1 ASP 311 HB3 0.07 0.05 0.19 -0.04 2.70 2.97 2r0sA1 LYS 312 H -0.15 0.19 -0.02 -0.55 8.42 7.89 2r0sA1 LYS 312 HA -1.72 0.25 0.48 -0.75 4.32 2.58 2r0sA1 LYS 312 HB2 -0.21 0.01 0.03 -0.04 1.87 1.66 2r0sA1 LYS 312 HB3 -0.36 -0.03 0.12 -0.04 1.79 1.48 2r0sA1 LYS 312 HG2 -0.75 0.09 -0.13 -0.04 1.46 0.63 2r0sA1 LYS 312 HG3 -0.20 -0.03 -0.15 -0.04 1.46 1.03 2r0sA1 LYS 312 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 2r0sA1 LYS 312 HD3 -0.11 0.00 -0.03 -0.04 1.68 1.51 2r0sA1 LYS 312 HE2 -0.66 0.05 -0.08 -0.04 2.99 2.26 2r0sA1 LYS 312 HE3 -0.14 -0.02 -0.04 -0.04 2.99 2.75 2r0sA1 PHE 313 H 0.05 0.04 -0.42 -0.55 8.34 7.46 2r0sA1 PHE 313 HA -0.03 -0.03 0.37 -0.75 4.62 4.18 2r0sA1 PHE 313 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.15 2r0sA1 PHE 313 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 2r0sA1 PHE 313 HD2 0.04 -0.00 -0.07 -0.04 7.28 7.20 2r0sA1 PHE 313 HE2 0.04 0.02 -0.04 -0.04 7.38 7.37 2r0sA1 PHE 313 HZ 0.04 0.02 -0.03 -0.04 7.32 7.32 2r0sA1 GLU 314 H -0.38 0.09 0.19 -0.55 8.60 7.95 2r0sA1 GLU 314 HA -0.21 -0.06 0.35 -0.75 4.29 3.63 2r0sA1 GLU 314 HB2 -0.09 0.21 -0.30 -0.04 2.09 1.86 2r0sA1 GLU 314 HB3 -0.01 0.01 0.15 -0.04 1.99 2.09 2r0sA1 GLU 314 HG2 -0.31 -0.01 0.05 -0.04 2.34 2.02 2r0sA1 GLU 314 HG3 -1.38 -0.07 -0.07 -0.04 2.34 0.78 2r0sA1 PHE 315 H 0.17 0.65 -0.51 -0.55 8.34 8.09 2r0sA1 PHE 315 HA 0.04 0.09 0.43 -0.75 4.62 4.43 2r0sA1 PHE 315 HB2 -0.02 0.11 0.15 -0.04 3.15 3.35 2r0sA1 PHE 315 HB3 -0.03 -0.03 -0.06 -0.04 3.06 2.89 2r0sA1 PHE 315 HD2 -0.02 0.00 -0.04 -0.04 7.28 7.18 2r0sA1 PHE 315 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.29 2r0sA1 PHE 315 HZ 0.28 0.14 0.04 -0.04 7.32 7.73 2r0sA1 GLU 316 H 0.04 0.07 -0.26 -0.55 8.60 7.90 2r0sA1 GLU 316 HA -0.04 0.31 0.97 -0.75 4.29 4.78 2r0sA1 GLU 316 HB2 -0.06 -0.01 0.01 -0.04 2.09 1.99 2r0sA1 GLU 316 HB3 -0.26 -0.05 0.15 -0.04 1.99 1.79 2r0sA1 GLU 316 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2r0sA1 GLU 316 HG3 0.06 0.05 -0.51 -0.04 2.34 1.90 2r0sA1 ASN 317 H -0.05 0.51 -0.38 -0.55 8.53 8.06 2r0sA1 ASN 317 HA -0.18 0.01 0.39 -0.75 4.76 4.23 2r0sA1 ASN 317 HB2 -0.07 0.03 0.04 -0.04 2.88 2.84 2r0sA1 ASN 317 HB3 -0.11 -0.12 0.14 -0.04 2.79 2.66 2r0sA1 ASN 317 HD21 0.34 0.04 -0.01 -0.04 7.03 7.36 2r0sA1 ASN 317 HD22 0.21 -0.06 0.00 -0.04 7.74 7.85 2r0sA1 TYR 318 H -0.23 0.15 -0.31 -0.55 8.29 7.34 2r0sA1 TYR 318 HA -1.23 0.11 0.29 -0.75 4.56 2.98 2r0sA1 TYR 318 HB2 -0.33 0.07 -0.05 -0.04 3.06 2.71 2r0sA1 TYR 318 HB3 -0.69 0.02 0.03 -0.04 2.98 2.29 2r0sA1 TYR 318 HD2 0.01 -0.02 -0.22 -0.04 7.15 6.88 2r0sA1 TYR 318 HE2 0.04 0.10 -0.01 -0.04 6.85 6.94 2r0sA1 LEU 319 H -0.75 0.28 -0.45 -0.55 8.37 6.90 2r0sA1 LEU 319 HA -0.33 0.05 0.40 -0.75 4.35 3.72 2r0sA1 LEU 319 HB2 -0.37 0.16 0.10 -0.04 1.64 1.49 2r0sA1 LEU 319 HB3 -0.23 -0.06 -0.04 -0.04 1.64 1.27 2r0sA1 LEU 319 HG -1.15 -0.02 -0.02 -0.04 1.64 0.41 2r0sA1 LEU 319 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 2r0sA1 LEU 319 HD23 -0.17 0.00 -0.08 -0.04 0.89 0.60 2r0sA1 ALA 320 H -0.22 0.22 -0.22 -0.55 8.40 7.62 2r0sA1 ALA 320 HA -0.09 -0.01 0.14 -0.75 4.34 3.62 2r0sA1 ALA 320 HB3 -0.04 0.06 -0.09 -0.04 1.41 1.29