============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TRP 2 1.040 -11.353 1.781 71.221 -99.200 -91.000 TRP6 2 1.020 -13.137 0.625 70.196 -99.200 -91.000 TYR 3 0.840 -5.796 0.850 65.085 -99.200 -91.000 TYR 7 0.840 -2.185 9.689 59.669 -99.200 -91.000 TYR 21 0.840 -2.190 18.278 57.415 -99.200 -91.000 TRP 41 1.040 24.979 0.440 67.065 -99.200 -91.000 TRP6 41 1.020 25.251 -0.923 68.988 -99.200 -91.000 PHE 42 1.000 24.385 8.862 65.968 -99.200 -91.000 TYR 44 0.840 20.009 12.930 62.384 -99.200 -91.000 TYR 49 0.840 4.893 23.076 62.603 -99.200 -91.000 TRP 63 1.040 12.737 20.914 56.705 -99.200 -91.000 TRP6 63 1.020 11.760 18.795 57.098 -99.200 -91.000 HIS 67 0.900 19.971 16.222 64.243 -99.200 -91.000 HIS 73 0.900 22.702 1.860 75.588 -99.200 -91.000 PHE 89 1.000 -0.536 -0.725 63.989 -99.200 -91.000 TYR 94 0.840 4.528 1.539 67.031 -99.200 -91.000 TYR 104 0.840 14.389 0.250 68.480 -99.200 -91.000 TRP 114 1.040 4.593 -2.788 70.097 -99.200 -91.000 TRP6 114 1.020 3.583 -2.945 67.960 -99.200 -91.000 PHE 128 1.000 11.293 -8.291 56.540 -99.200 -91.000 TRP 132 1.040 7.663 -2.241 51.886 -99.200 -91.000 TRP6 132 1.020 5.460 -2.863 52.532 -99.200 -91.000 TYR 141 0.840 -0.528 -5.511 55.803 -99.200 -91.000 TRP 149 1.040 20.703 -11.439 49.996 -99.200 -91.000 TRP6 149 1.020 20.799 -9.130 50.462 -99.200 -91.000 TRP 163 1.040 8.826 -15.094 52.872 -99.200 -91.000 TRP6 163 1.020 7.056 -16.390 53.739 -99.200 -91.000 TYR 169 0.840 -5.504 -3.426 68.939 -99.200 -91.000 HIS 175 0.900 6.909 -13.990 60.466 -99.200 -91.000 TRP 178 1.040 2.683 -9.517 50.752 -99.200 -91.000 TRP6 178 1.020 2.297 -7.193 50.420 -99.200 -91.000 TYR 182 0.840 7.319 -7.391 47.394 -99.200 -91.000 TYR 196 0.840 17.131 -4.448 39.989 -99.200 -91.000 HIS 199 0.900 8.410 -2.608 45.260 -99.200 -91.000 TRP 204 1.040 -5.266 0.077 52.784 -99.200 -91.000 TRP6 204 1.020 -5.987 -1.187 50.910 -99.200 -91.000 TRP 211 1.040 -1.751 -3.234 49.549 -99.200 -91.000 TRP6 211 1.020 -0.461 -2.693 51.448 -99.200 -91.000 PHE 212 1.000 -2.312 4.478 45.492 -99.200 -91.000 PHE 213 1.000 3.318 -1.784 46.695 -99.200 -91.000 TYR 223 0.840 21.544 -5.697 43.155 -99.200 -91.000 PHE 243 1.000 -0.326 -6.598 46.042 -99.200 -91.000 HIS 250 0.900 5.620 6.034 33.613 -99.200 -91.000 HIS 258 0.900 18.445 13.100 43.225 -99.200 -91.000 PHE 260 1.000 9.609 8.787 44.180 -99.200 -91.000 PHE 263 1.000 4.074 6.225 48.710 -99.200 -91.000 PHE 265 1.000 -2.023 8.076 49.163 -99.200 -91.000 TYR 289 0.840 18.108 15.476 46.680 -99.200 -91.000 PHE 293 1.000 4.808 12.551 43.865 -99.200 -91.000 PHE 299 1.000 7.148 16.259 41.065 -99.200 -91.000 TYR 311 0.840 16.784 13.353 57.156 -99.200 -91.000 PHE 316 1.000 1.537 14.454 56.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1dA1 ASN 15 HA 0.19 -0.03 0.16 -0.75 4.76 4.34 1s1dA1 ASN 15 HB2 0.18 0.01 0.06 -0.04 2.88 3.09 1s1dA1 ASN 15 HB3 0.26 -0.21 0.17 -0.04 2.79 2.97 1s1dA1 ASN 15 HD21 0.07 -0.00 -0.00 -0.04 7.03 7.06 1s1dA1 ASN 15 HD22 0.19 0.01 0.01 -0.04 7.74 7.92 1s1dA1 TRP 16 H 0.36 0.18 0.02 -0.55 7.97 7.98 1s1dA1 TRP 16 HA 0.02 0.12 0.95 -0.75 4.62 4.96 1s1dA1 TRP 16 HB2 0.02 0.00 -0.34 -0.04 3.23 2.88 1s1dA1 TRP 16 HB3 -0.02 -0.02 0.03 -0.04 3.23 3.18 1s1dA1 TRP 16 HD1 -0.05 -0.05 -0.12 -0.04 7.22 6.96 1s1dA1 TRP 16 HE1 -0.02 -0.06 -0.01 -0.04 10.20 10.07 1s1dA1 TRP 16 HE3 0.04 0.14 0.06 -0.04 7.59 7.80 1s1dA1 TRP 16 HZ2 0.01 -0.03 0.00 -0.04 7.44 7.38 1s1dA1 TRP 16 HZ3 0.03 -0.01 0.03 -0.04 7.13 7.13 1s1dA1 TRP 16 HH2 0.02 -0.03 0.01 -0.04 7.19 7.15 1s1dA1 TYR 17 H -0.60 0.13 0.13 -0.55 8.29 7.41 1s1dA1 TYR 17 HA -0.93 0.06 0.45 -0.75 4.56 3.38 1s1dA1 TYR 17 HB2 -0.94 0.02 0.13 -0.04 3.06 2.22 1s1dA1 TYR 17 HB3 -0.70 -0.01 0.07 -0.04 2.98 2.30 1s1dA1 TYR 17 HD2 -0.50 -0.00 -0.15 -0.04 7.15 6.46 1s1dA1 TYR 17 HE2 -0.51 0.04 -0.10 -0.04 6.85 6.24 1s1dA1 ASN 18 H -1.15 0.15 0.18 -0.55 8.53 7.16 1s1dA1 ASN 18 HA -0.31 0.13 0.75 -0.75 4.76 4.58 1s1dA1 ASN 18 HB2 -0.23 0.12 0.02 -0.04 2.88 2.75 1s1dA1 ASN 18 HB3 -0.42 0.05 -0.18 -0.04 2.79 2.20 1s1dA1 ASN 18 HD21 -0.06 0.01 0.02 -0.04 7.03 6.96 1s1dA1 ASN 18 HD22 -0.11 0.10 0.00 -0.04 7.74 7.70 1s1dA1 ASP 19 H -0.16 0.24 0.09 -0.55 8.40 8.02 1s1dA1 ASP 19 HA 0.06 0.05 0.38 -0.75 4.63 4.36 1s1dA1 ASP 19 HB2 -0.00 0.02 0.04 -0.04 2.71 2.73 1s1dA1 ASP 19 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 1s1dA1 THR 20 H -0.08 0.01 -0.47 -0.55 8.28 7.20 1s1dA1 THR 20 HA 0.04 0.02 0.23 -0.75 4.39 3.92 1s1dA1 THR 20 HB -0.03 -0.05 0.06 -0.04 4.32 4.27 1s1dA1 THR 20 HG23 0.01 0.05 -0.11 -0.04 1.22 1.12 1s1dA1 TYR 21 H 0.10 0.20 0.16 -0.55 8.29 8.21 1s1dA1 TYR 21 HA 0.03 -0.08 0.32 -0.75 4.56 4.08 1s1dA1 TYR 21 HB2 0.04 0.08 -0.18 -0.04 3.06 2.96 1s1dA1 TYR 21 HB3 0.03 -0.03 0.05 -0.04 2.98 2.98 1s1dA1 TYR 21 HD2 0.03 -0.02 -0.03 -0.04 7.15 7.10 1s1dA1 TYR 21 HE2 0.01 -0.06 0.10 -0.04 6.85 6.86 1s1dA1 PRO 22 HA -0.81 0.07 0.33 -0.51 4.44 3.52 1s1dA1 PRO 22 HB2 -0.08 0.19 -0.05 -0.04 2.28 2.29 1s1dA1 PRO 22 HB3 -0.23 0.06 -0.07 -0.04 2.02 1.73 1s1dA1 PRO 22 HG2 -0.00 0.05 0.10 -0.04 2.03 2.13 1s1dA1 PRO 22 HG3 -0.57 -0.04 0.12 -0.04 2.03 1.50 1s1dA1 PRO 22 HD2 -0.08 0.12 0.30 -0.04 3.68 3.98 1s1dA1 PRO 22 HD3 -0.24 0.05 0.26 -0.04 3.65 3.68 1s1dA1 LEU 23 H -0.06 0.19 0.09 -0.55 8.37 8.04 1s1dA1 LEU 23 HA -0.00 0.10 0.35 -0.75 4.35 4.04 1s1dA1 LEU 23 HB2 -0.00 -0.29 0.08 -0.04 1.64 1.39 1s1dA1 LEU 23 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 1s1dA1 LEU 23 HG 0.04 0.02 0.02 -0.04 1.64 1.67 1s1dA1 LEU 23 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.78 1s1dA1 LEU 23 HD23 0.00 0.03 -0.24 -0.04 0.89 0.64 1s1dA1 SER 24 H -0.01 0.44 -0.20 -0.55 8.46 8.15 1s1dA1 SER 24 HA 0.01 0.17 0.66 -0.75 4.49 4.57 1s1dA1 SER 24 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 1s1dA1 SER 24 HB3 0.03 0.08 -0.01 -0.04 3.93 3.99 1s1dA1 PRO 25 HA -0.00 0.09 0.47 -0.51 4.44 4.49 1s1dA1 PRO 25 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 1s1dA1 PRO 25 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1s1dA1 PRO 25 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.06 1s1dA1 PRO 25 HG3 -0.00 0.04 0.07 -0.04 2.03 2.11 1s1dA1 PRO 25 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 1s1dA1 PRO 25 HD3 0.00 0.22 0.23 -0.04 3.65 4.06 1s1dA1 PRO 26 HA -0.16 0.11 0.61 -0.51 4.44 4.49 1s1dA1 PRO 26 HB2 -0.13 -0.04 -0.02 -0.04 2.28 2.04 1s1dA1 PRO 26 HB3 -0.53 0.01 0.03 -0.04 2.02 1.49 1s1dA1 PRO 26 HG2 0.09 -0.01 0.09 -0.04 2.03 2.16 1s1dA1 PRO 26 HG3 0.20 0.05 0.13 -0.04 2.03 2.37 1s1dA1 PRO 26 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1s1dA1 PRO 26 HD3 0.02 0.23 0.25 -0.04 3.65 4.10 1s1dA1 GLN 27 H -0.22 0.65 0.33 -0.55 8.47 8.69 1s1dA1 GLN 27 HA -0.08 0.14 0.85 -0.75 4.36 4.51 1s1dA1 GLN 27 HB2 -0.12 -0.08 0.14 -0.04 2.15 2.05 1s1dA1 GLN 27 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 1s1dA1 GLN 27 HG2 -0.03 0.09 -0.06 -0.04 2.40 2.36 1s1dA1 GLN 27 HG3 -0.06 -0.07 -0.04 -0.04 2.39 2.18 1s1dA1 GLN 27 HE21 -0.02 -0.08 -0.07 -0.04 6.97 6.76 1s1dA1 GLN 27 HE22 -0.02 0.40 -0.29 -0.04 7.69 7.73 1s1dA1 ARG 28 H -0.08 0.15 0.14 -0.55 8.46 8.12 1s1dA1 ARG 28 HA -0.10 0.14 0.81 -0.75 4.34 4.43 1s1dA1 ARG 28 HB2 -0.06 0.00 0.12 -0.04 1.90 1.92 1s1dA1 ARG 28 HB3 -0.05 -0.04 0.18 -0.04 1.80 1.84 1s1dA1 ARG 28 HG2 -0.04 -0.07 -0.07 -0.04 1.67 1.45 1s1dA1 ARG 28 HG3 -0.05 0.17 -0.16 -0.04 1.67 1.59 1s1dA1 ARG 28 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.14 1s1dA1 ARG 28 HD3 -0.03 -0.06 -0.00 -0.04 3.22 3.08 1s1dA1 THR 29 H -0.07 0.67 0.34 -0.55 8.28 8.68 1s1dA1 THR 29 HA -0.06 0.22 0.69 -0.75 4.39 4.49 1s1dA1 THR 29 HB -0.06 0.02 0.13 -0.04 4.32 4.36 1s1dA1 THR 29 HG23 -0.10 0.05 -0.20 -0.04 1.22 0.92 1s1dA1 PRO 30 HA -0.03 0.13 0.56 -0.51 4.44 4.59 1s1dA1 PRO 30 HB2 -0.02 0.02 0.02 -0.04 2.28 2.25 1s1dA1 PRO 30 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1s1dA1 PRO 30 HG2 -0.03 0.05 0.06 -0.04 2.03 2.07 1s1dA1 PRO 30 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 1s1dA1 PRO 30 HD2 -0.04 0.07 0.19 -0.04 3.68 3.85 1s1dA1 PRO 30 HD3 -0.04 0.18 0.17 -0.04 3.65 3.92 1s1dA1 ALA 31 H -0.04 0.05 -0.31 -0.55 8.40 7.56 1s1dA1 ALA 31 HA -0.02 0.12 0.39 -0.75 4.34 4.08 1s1dA1 ALA 31 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.32 1s1dA1 GLY 32 H -0.04 0.43 -0.32 -0.55 8.43 7.95 1s1dA1 GLY 32 HA2 -0.02 0.02 0.46 -0.51 4.01 3.96 1s1dA1 GLY 32 HA3 -0.02 0.24 0.25 -0.51 4.01 3.97 1s1dA1 ILE 33 H -0.03 0.55 0.25 -0.55 8.25 8.47 1s1dA1 ILE 33 HA -0.15 0.20 1.01 -0.75 4.18 4.48 1s1dA1 ILE 33 HB -0.08 -0.01 0.07 -0.04 1.89 1.83 1s1dA1 ILE 33 HG12 -0.09 0.01 -0.08 -0.04 1.49 1.29 1s1dA1 ILE 33 HG13 -0.05 -0.10 -0.40 -0.04 1.21 0.62 1s1dA1 ILE 33 HG23 -0.51 0.00 -0.21 -0.04 0.93 0.17 1s1dA1 ILE 33 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1s1dA1 ARG 34 H -0.24 0.75 0.31 -0.55 8.46 8.72 1s1dA1 ARG 34 HA -0.06 0.26 0.99 -0.75 4.34 4.78 1s1dA1 ARG 34 HB2 -0.11 -0.07 -0.13 -0.04 1.90 1.55 1s1dA1 ARG 34 HB3 -0.14 0.05 0.09 -0.04 1.80 1.77 1s1dA1 ARG 34 HG2 0.07 -0.00 -0.33 -0.04 1.67 1.37 1s1dA1 ARG 34 HG3 0.00 -0.01 -0.19 -0.04 1.67 1.43 1s1dA1 ARG 34 HD2 -0.56 -0.02 -0.15 -0.04 3.22 2.45 1s1dA1 ARG 34 HD3 -0.23 -0.03 -0.13 -0.04 3.22 2.79 1s1dA1 TYR 35 H 0.21 0.76 0.41 -0.55 8.29 9.11 1s1dA1 TYR 35 HA 0.10 0.16 1.01 -0.75 4.56 5.07 1s1dA1 TYR 35 HB2 0.33 -0.04 0.10 -0.04 3.06 3.40 1s1dA1 TYR 35 HB3 0.33 0.09 0.02 -0.04 2.98 3.38 1s1dA1 TYR 35 HD2 0.02 0.08 -0.00 -0.04 7.15 7.21 1s1dA1 TYR 35 HE2 -0.10 0.01 -0.06 -0.04 6.85 6.66 1s1dA1 ARG 36 H 0.17 0.20 0.15 -0.55 8.46 8.43 1s1dA1 ARG 36 HA -0.34 0.23 0.82 -0.75 4.34 4.30 1s1dA1 ARG 36 HB2 0.02 0.04 0.15 -0.04 1.90 2.08 1s1dA1 ARG 36 HB3 -0.00 -0.08 0.15 -0.04 1.80 1.82 1s1dA1 ARG 36 HG2 -0.09 -0.09 0.02 -0.04 1.67 1.48 1s1dA1 ARG 36 HG3 -0.19 0.08 0.04 -0.04 1.67 1.57 1s1dA1 ARG 36 HD2 -0.95 0.27 0.19 -0.04 3.22 2.68 1s1dA1 ARG 36 HD3 -0.27 -0.03 0.05 -0.04 3.22 2.93 1s1dA1 ILE 37 H -0.28 0.63 0.27 -0.55 8.25 8.32 1s1dA1 ILE 37 HA -0.19 0.20 0.98 -0.75 4.18 4.41 1s1dA1 ILE 37 HB -0.30 0.03 0.02 -0.04 1.89 1.60 1s1dA1 ILE 37 HG12 -0.32 -0.06 -0.44 -0.04 1.49 0.62 1s1dA1 ILE 37 HG13 -0.30 -0.07 -0.33 -0.04 1.21 0.48 1s1dA1 ILE 37 HG23 -0.47 0.01 -0.26 -0.04 0.93 0.17 1s1dA1 ILE 37 HD13 -0.49 0.02 -0.24 -0.04 0.88 0.13 1s1dA1 ALA 38 H -0.10 0.52 0.33 -0.55 8.40 8.61 1s1dA1 ALA 38 HA 0.11 0.31 0.73 -0.75 4.34 4.74 1s1dA1 ALA 38 HB3 0.02 -0.02 -0.12 -0.04 1.41 1.25 1s1dA1 VAL 39 H 0.04 0.65 0.35 -0.55 8.24 8.72 1s1dA1 VAL 39 HA 0.01 0.37 0.96 -0.75 4.13 4.72 1s1dA1 VAL 39 HB -0.17 0.01 0.07 -0.04 2.12 1.99 1s1dA1 VAL 39 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 1s1dA1 VAL 39 HG23 -0.84 0.01 -0.05 -0.04 0.95 0.02 1s1dA1 ILE 40 H 0.08 0.44 0.24 -0.55 8.25 8.46 1s1dA1 ILE 40 HA 0.08 0.30 1.10 -0.75 4.18 4.90 1s1dA1 ILE 40 HB 0.05 -0.04 -0.19 -0.04 1.89 1.67 1s1dA1 ILE 40 HG12 0.02 -0.05 -0.12 -0.04 1.49 1.30 1s1dA1 ILE 40 HG13 -0.02 0.11 -0.04 -0.04 1.21 1.22 1s1dA1 ILE 40 HG23 0.07 0.05 -0.28 -0.04 0.93 0.73 1s1dA1 ILE 40 HD13 0.02 0.05 -0.14 -0.04 0.88 0.77 1s1dA1 ALA 41 H -0.12 0.32 0.33 -0.55 8.40 8.39 1s1dA1 ALA 41 HA -0.20 0.23 0.74 -0.75 4.34 4.36 1s1dA1 ALA 41 HB3 -0.74 -0.07 0.05 -0.04 1.41 0.61 1s1dA1 ASP 42 H -0.19 0.74 0.33 -0.55 8.40 8.74 1s1dA1 ASP 42 HA -0.14 0.02 0.96 -0.75 4.63 4.71 1s1dA1 ASP 42 HB2 -0.04 0.40 0.06 -0.04 2.71 3.09 1s1dA1 ASP 42 HB3 -0.07 0.00 0.21 -0.04 2.70 2.80 1s1dA1 LEU 43 H -0.23 0.30 0.10 -0.55 8.37 7.99 1s1dA1 LEU 43 HA -0.18 0.12 0.56 -0.75 4.35 4.10 1s1dA1 LEU 43 HB2 -0.36 0.11 -0.05 -0.04 1.64 1.30 1s1dA1 LEU 43 HB3 -0.22 0.02 -0.10 -0.04 1.64 1.29 1s1dA1 LEU 43 HG -0.45 -0.07 -0.07 -0.04 1.64 1.01 1s1dA1 LEU 43 HD13 -0.59 0.07 -0.08 -0.04 0.93 0.29 1s1dA1 LEU 43 HD23 -0.24 -0.00 -0.12 -0.04 0.89 0.49 1s1dA1 ASP 44 H -0.10 0.01 -0.38 -0.55 8.40 7.38 1s1dA1 ASP 44 HA -0.04 0.04 0.25 -0.75 4.63 4.13 1s1dA1 ASP 44 HB2 -0.03 0.14 -0.01 -0.04 2.71 2.77 1s1dA1 ASP 44 HB3 -0.01 -0.11 0.22 -0.04 2.70 2.76 1s1dA1 THR 45 H 0.00 0.16 0.19 -0.55 8.28 8.09 1s1dA1 THR 45 HA 0.06 0.06 0.36 -0.75 4.39 4.11 1s1dA1 THR 45 HB 0.06 0.05 0.16 -0.04 4.32 4.54 1s1dA1 THR 45 HG23 0.03 -0.00 0.07 -0.04 1.22 1.27 1s1dA1 GLU 46 H -0.02 0.36 -0.34 -0.55 8.60 8.05 1s1dA1 GLU 46 HA 0.02 0.10 0.53 -0.75 4.29 4.19 1s1dA1 GLU 46 HB2 -0.04 0.17 0.14 -0.04 2.09 2.32 1s1dA1 GLU 46 HB3 0.01 -0.02 0.18 -0.04 1.99 2.13 1s1dA1 GLU 46 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1s1dA1 GLU 46 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 1s1dA1 SER 47 H -0.03 0.37 -0.57 -0.55 8.46 7.69 1s1dA1 SER 47 HA -0.68 0.13 0.68 -0.75 4.49 3.86 1s1dA1 SER 47 HB2 -0.17 0.13 0.23 -0.04 3.95 4.10 1s1dA1 SER 47 HB3 -0.15 -0.14 0.05 -0.04 3.93 3.64 1s1dA1 ARG 48 H 0.07 0.25 -0.21 -0.55 8.46 8.02 1s1dA1 ARG 48 HA -0.41 0.04 0.65 -0.75 4.34 3.86 1s1dA1 ARG 48 HB2 0.01 -0.03 0.12 -0.04 1.90 1.95 1s1dA1 ARG 48 HB3 -0.17 0.08 -0.01 -0.04 1.80 1.66 1s1dA1 ARG 48 HG2 0.10 -0.01 0.10 -0.04 1.67 1.81 1s1dA1 ARG 48 HG3 0.18 0.09 0.19 -0.04 1.67 2.09 1s1dA1 ARG 48 HD2 0.12 -0.03 0.09 -0.04 3.22 3.36 1s1dA1 ARG 48 HD3 0.03 -0.03 0.05 -0.04 3.22 3.24 1s1dA1 ALA 49 H -0.27 0.63 0.33 -0.55 8.40 8.54 1s1dA1 ALA 49 HA 0.07 0.10 0.51 -0.75 4.34 4.27 1s1dA1 ALA 49 HB3 -0.04 -0.03 -0.06 -0.04 1.41 1.24 1s1dA1 GLN 50 H -0.10 0.08 0.12 -0.55 8.47 8.02 1s1dA1 GLN 50 HA -0.06 0.11 0.52 -0.75 4.36 4.19 1s1dA1 GLN 50 HB2 -0.07 -0.07 0.12 -0.04 2.15 2.09 1s1dA1 GLN 50 HB3 -0.05 -0.00 0.02 -0.04 2.02 1.94 1s1dA1 GLN 50 HG2 -0.04 0.04 0.03 -0.04 2.40 2.40 1s1dA1 GLN 50 HG3 -0.06 0.01 0.07 -0.04 2.39 2.37 1s1dA1 GLN 50 HE21 -0.05 -0.00 0.01 -0.04 6.97 6.88 1s1dA1 GLN 50 HE22 -0.08 -0.03 0.03 -0.04 7.69 7.57 1s1dA1 GLU 51 H -0.08 -0.01 -0.10 -0.55 8.60 7.86 1s1dA1 GLU 51 HA -0.05 -0.01 0.41 -0.75 4.29 3.89 1s1dA1 GLU 51 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 1s1dA1 GLU 51 HB3 -0.03 -0.02 -0.05 -0.04 1.99 1.86 1s1dA1 GLU 51 HG2 0.00 0.31 -0.25 -0.04 2.34 2.35 1s1dA1 GLU 51 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.22 1s1dA1 GLU 52 H -0.06 0.04 0.13 -0.55 8.60 8.17 1s1dA1 GLU 52 HA -0.11 0.07 0.34 -0.75 4.29 3.84 1s1dA1 GLU 52 HB2 -0.05 -0.01 0.04 -0.04 2.09 2.04 1s1dA1 GLU 52 HB3 -0.05 0.02 0.12 -0.04 1.99 2.05 1s1dA1 GLU 52 HG2 -0.05 -0.06 0.10 -0.04 2.34 2.29 1s1dA1 GLU 52 HG3 -0.06 0.04 -0.09 -0.04 2.34 2.19 1s1dA1 ASN 53 H -0.18 0.10 0.15 -0.55 8.53 8.06 1s1dA1 ASN 53 HA -0.34 -0.01 0.28 -0.75 4.76 3.94 1s1dA1 ASN 53 HB2 0.03 0.07 -0.05 -0.04 2.88 2.89 1s1dA1 ASN 53 HB3 0.28 0.05 0.17 -0.04 2.79 3.26 1s1dA1 ASN 53 HD21 0.11 -0.01 0.02 -0.04 7.03 7.11 1s1dA1 ASN 53 HD22 0.24 0.03 0.04 -0.04 7.74 8.01 1s1dA1 THR 54 H -0.72 0.27 -0.12 -0.55 8.28 7.16 1s1dA1 THR 54 HA 0.16 0.25 0.89 -0.75 4.39 4.93 1s1dA1 THR 54 HB -0.10 -0.01 -0.09 -0.04 4.32 4.07 1s1dA1 THR 54 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 1s1dA1 TRP 55 H 0.37 0.62 0.35 -0.55 7.97 8.76 1s1dA1 TRP 55 HA 0.12 0.35 0.89 -0.75 4.62 5.22 1s1dA1 TRP 55 HB2 0.01 -0.11 -0.19 -0.04 3.23 2.89 1s1dA1 TRP 55 HB3 -0.03 0.16 -0.24 -0.04 3.23 3.07 1s1dA1 TRP 55 HD1 -0.02 0.03 -0.19 -0.04 7.22 7.00 1s1dA1 TRP 55 HE1 0.02 0.34 -0.01 -0.04 10.20 10.51 1s1dA1 TRP 55 HE3 0.07 0.17 -0.43 -0.04 7.59 7.36 1s1dA1 TRP 55 HZ2 0.03 0.04 -0.20 -0.04 7.44 7.27 1s1dA1 TRP 55 HZ3 0.11 0.28 -0.48 -0.04 7.13 7.00 1s1dA1 TRP 55 HH2 0.05 -0.01 -0.17 -0.04 7.19 7.02 1s1dA1 PHE 56 H 0.05 0.63 0.35 -0.55 8.34 8.82 1s1dA1 PHE 56 HA 0.02 0.25 1.27 -0.75 4.62 5.40 1s1dA1 PHE 56 HB2 0.03 0.08 0.17 -0.04 3.15 3.39 1s1dA1 PHE 56 HB3 0.01 -0.10 -0.20 -0.04 3.06 2.73 1s1dA1 PHE 56 HD2 0.05 0.02 -0.18 -0.04 7.28 7.13 1s1dA1 PHE 56 HE2 0.08 0.08 -0.24 -0.04 7.38 7.25 1s1dA1 PHE 56 HZ 0.04 0.01 -0.04 -0.04 7.32 7.30 1s1dA1 SER 57 H 0.11 0.54 0.45 -0.55 8.46 9.03 1s1dA1 SER 57 HA -0.33 0.10 0.63 -0.75 4.49 4.14 1s1dA1 SER 57 HB2 -0.16 0.21 0.20 -0.04 3.95 4.16 1s1dA1 SER 57 HB3 -0.09 -0.09 0.09 -0.04 3.93 3.80 1s1dA1 TYR 58 H -0.58 0.15 0.28 -0.55 8.29 7.59 1s1dA1 TYR 58 HA 0.01 0.14 0.14 -0.75 4.56 4.10 1s1dA1 TYR 58 HB2 -0.16 0.03 0.02 -0.04 3.06 2.92 1s1dA1 TYR 58 HB3 -0.08 0.05 0.17 -0.04 2.98 3.08 1s1dA1 TYR 58 HD2 -0.04 0.04 -0.32 -0.04 7.15 6.78 1s1dA1 TYR 58 HE2 0.04 0.03 -0.12 -0.04 6.85 6.75 1s1dA1 LEU 59 H 0.20 0.70 0.30 -0.55 8.37 9.02 1s1dA1 LEU 59 HA 0.10 0.28 0.94 -0.75 4.35 4.92 1s1dA1 LEU 59 HB2 0.07 -0.01 -0.09 -0.04 1.64 1.56 1s1dA1 LEU 59 HB3 0.09 -0.02 0.15 -0.04 1.64 1.82 1s1dA1 LEU 59 HG 0.06 -0.02 -0.23 -0.04 1.64 1.41 1s1dA1 LEU 59 HD13 0.05 0.04 -0.22 -0.04 0.93 0.76 1s1dA1 LEU 59 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.76 1s1dA1 LYS 60 H 0.08 0.75 0.33 -0.55 8.42 9.02 1s1dA1 LYS 60 HA 0.13 0.08 0.88 -0.75 4.32 4.66 1s1dA1 LYS 60 HB2 0.11 -0.03 -0.05 -0.04 1.87 1.86 1s1dA1 LYS 60 HB3 -0.28 -0.00 0.12 -0.04 1.79 1.59 1s1dA1 LYS 60 HG2 -0.13 0.02 -0.26 -0.04 1.46 1.05 1s1dA1 LYS 60 HG3 -0.05 0.05 -0.07 -0.04 1.46 1.35 1s1dA1 LYS 60 HD2 -0.26 -0.04 -0.06 -0.04 1.69 1.29 1s1dA1 LYS 60 HD3 -1.11 -0.06 -0.08 -0.04 1.68 0.39 1s1dA1 LYS 60 HE2 -1.07 0.19 0.02 -0.04 2.99 2.09 1s1dA1 LYS 60 HE3 -1.85 -0.05 -0.08 -0.04 2.99 0.96 1s1dA1 LYS 61 H 0.13 0.20 0.26 -0.55 8.42 8.45 1s1dA1 LYS 61 HA 0.11 0.27 1.04 -0.75 4.32 4.99 1s1dA1 LYS 61 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 1s1dA1 LYS 61 HB3 -0.06 0.06 0.18 -0.04 1.79 1.93 1s1dA1 LYS 61 HG2 0.02 0.02 -0.10 -0.04 1.46 1.36 1s1dA1 LYS 61 HG3 0.06 -0.01 -0.13 -0.04 1.46 1.34 1s1dA1 LYS 61 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1s1dA1 LYS 61 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 1s1dA1 LYS 61 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1s1dA1 LYS 61 HE3 0.04 0.02 -0.07 -0.04 2.99 2.93 1s1dA1 GLY 62 H -0.14 0.68 0.41 -0.55 8.43 8.84 1s1dA1 GLY 62 HA2 -0.15 -0.04 0.49 -0.51 4.01 3.81 1s1dA1 GLY 62 HA3 -0.44 0.18 0.61 -0.51 4.01 3.85 1s1dA1 TYR 63 H -0.33 0.71 0.41 -0.55 8.29 8.54 1s1dA1 TYR 63 HA -0.10 0.29 1.00 -0.75 4.56 5.00 1s1dA1 TYR 63 HB2 -0.12 -0.06 0.01 -0.04 3.06 2.84 1s1dA1 TYR 63 HB3 -0.07 0.00 -0.10 -0.04 2.98 2.76 1s1dA1 TYR 63 HD2 -0.05 -0.01 -0.30 -0.04 7.15 6.75 1s1dA1 TYR 63 HE2 -0.02 -0.01 -0.11 -0.04 6.85 6.67 1s1dA1 LEU 64 H 0.13 0.70 0.35 -0.55 8.37 9.00 1s1dA1 LEU 64 HA -0.03 0.36 1.12 -0.75 4.35 5.05 1s1dA1 LEU 64 HB2 -0.06 -0.03 -0.06 -0.04 1.64 1.45 1s1dA1 LEU 64 HB3 0.25 -0.04 0.08 -0.04 1.64 1.89 1s1dA1 LEU 64 HG 0.06 0.12 -0.04 -0.04 1.64 1.74 1s1dA1 LEU 64 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.83 1s1dA1 LEU 64 HD23 0.24 -0.02 -0.39 -0.04 0.89 0.68 1s1dA1 THR 65 H 0.03 0.64 0.32 -0.55 8.28 8.72 1s1dA1 THR 65 HA 0.07 0.38 1.20 -0.75 4.39 5.28 1s1dA1 THR 65 HB -0.01 0.01 -0.18 -0.04 4.32 4.10 1s1dA1 THR 65 HG23 -0.03 -0.02 -0.26 -0.04 1.22 0.87 1s1dA1 LEU 66 H 0.07 0.57 0.31 -0.55 8.37 8.78 1s1dA1 LEU 66 HA 0.05 0.26 1.07 -0.75 4.35 4.98 1s1dA1 LEU 66 HB2 0.10 -0.02 0.00 -0.04 1.64 1.68 1s1dA1 LEU 66 HB3 0.11 -0.00 0.15 -0.04 1.64 1.85 1s1dA1 LEU 66 HG 0.03 0.15 -0.20 -0.04 1.64 1.58 1s1dA1 LEU 66 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 1s1dA1 LEU 66 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.81 1s1dA1 SER 67 H 0.03 0.51 0.25 -0.55 8.46 8.70 1s1dA1 SER 67 HA 0.00 0.29 0.49 -0.75 4.49 4.52 1s1dA1 SER 67 HB2 0.01 0.03 0.19 -0.04 3.95 4.13 1s1dA1 SER 67 HB3 0.01 0.09 0.12 -0.04 3.93 4.12 1s1dA1 ASP 68 H -0.00 0.48 0.36 -0.55 8.40 8.70 1s1dA1 ASP 68 HA -0.00 0.12 0.45 -0.75 4.63 4.45 1s1dA1 ASP 68 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1s1dA1 ASP 68 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 1s1dA1 SER 69 H 0.01 0.02 -0.28 -0.55 8.46 7.66 1s1dA1 SER 69 HA 0.01 0.14 0.49 -0.75 4.49 4.37 1s1dA1 SER 69 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 1s1dA1 SER 69 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1s1dA1 GLY 70 H 0.01 0.49 -0.37 -0.55 8.43 8.01 1s1dA1 GLY 70 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 1s1dA1 GLY 70 HA3 0.01 0.14 0.63 -0.51 4.01 4.28 1s1dA1 ASP 71 H 0.02 -0.06 -0.21 -0.55 8.40 7.60 1s1dA1 ASP 71 HA 0.03 0.21 0.53 -0.75 4.63 4.65 1s1dA1 ASP 71 HB2 0.02 -0.10 -0.02 -0.04 2.71 2.58 1s1dA1 ASP 71 HB3 0.03 0.03 0.01 -0.04 2.70 2.74 1s1dA1 LYS 72 H 0.03 0.03 0.01 -0.55 8.42 7.94 1s1dA1 LYS 72 HA 0.05 0.39 1.01 -0.75 4.32 5.02 1s1dA1 LYS 72 HB2 0.03 -0.17 0.01 -0.04 1.87 1.69 1s1dA1 LYS 72 HB3 0.04 0.07 -0.05 -0.04 1.79 1.80 1s1dA1 LYS 72 HG2 0.05 0.24 0.10 -0.04 1.46 1.81 1s1dA1 LYS 72 HG3 0.04 -0.12 -0.33 -0.04 1.46 1.00 1s1dA1 LYS 72 HD2 0.03 -0.08 -0.04 -0.04 1.69 1.55 1s1dA1 LYS 72 HD3 0.04 0.05 0.00 -0.04 1.68 1.74 1s1dA1 LYS 72 HE2 0.04 0.06 -0.02 -0.04 2.99 3.03 1s1dA1 LYS 72 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.89 1s1dA1 VAL 73 H 0.06 0.76 0.21 -0.55 8.24 8.71 1s1dA1 VAL 73 HA 0.05 0.32 0.97 -0.75 4.13 4.71 1s1dA1 VAL 73 HB 0.06 -0.04 -0.16 -0.04 2.12 1.94 1s1dA1 VAL 73 HG13 0.05 -0.00 -0.23 -0.04 0.97 0.75 1s1dA1 VAL 73 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.73 1s1dA1 ALA 74 H 0.03 0.52 0.29 -0.55 8.40 8.70 1s1dA1 ALA 74 HA 0.03 0.19 0.91 -0.75 4.34 4.72 1s1dA1 ALA 74 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.35 1s1dA1 VAL 75 H -0.01 0.25 0.17 -0.55 8.24 8.09 1s1dA1 VAL 75 HA -0.18 0.35 1.06 -0.75 4.13 4.60 1s1dA1 VAL 75 HB -0.07 -0.01 0.03 -0.04 2.12 2.03 1s1dA1 VAL 75 HG13 -0.92 0.01 -0.16 -0.04 0.97 -0.14 1s1dA1 VAL 75 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.60 1s1dA1 GLU 76 H -0.31 0.52 0.33 -0.55 8.60 8.59 1s1dA1 GLU 76 HA -0.16 0.19 0.70 -0.75 4.29 4.27 1s1dA1 GLU 76 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1s1dA1 GLU 76 HB3 -0.03 0.04 0.00 -0.04 1.99 1.97 1s1dA1 GLU 76 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.24 1s1dA1 GLU 76 HG3 0.08 -0.03 -0.13 -0.04 2.34 2.22 1s1dA1 TRP 77 H 0.14 0.22 0.17 -0.55 7.97 7.95 1s1dA1 TRP 77 HA -0.00 0.11 1.09 -0.75 4.62 5.07 1s1dA1 TRP 77 HB2 0.01 -0.01 0.05 -0.04 3.23 3.24 1s1dA1 TRP 77 HB3 -0.00 0.15 0.04 -0.04 3.23 3.37 1s1dA1 TRP 77 HD1 0.02 0.01 -0.07 -0.04 7.22 7.14 1s1dA1 TRP 77 HE1 0.01 0.04 -0.13 -0.04 10.20 10.08 1s1dA1 TRP 77 HE3 -0.06 0.20 -0.42 -0.04 7.59 7.27 1s1dA1 TRP 77 HZ2 -0.04 0.00 -0.15 -0.04 7.44 7.21 1s1dA1 TRP 77 HZ3 -0.14 0.03 -0.31 -0.04 7.13 6.68 1s1dA1 TRP 77 HH2 -0.13 -0.03 -0.21 -0.04 7.19 6.78 1s1dA1 ASP 78 H 0.24 0.66 0.37 -0.55 8.40 9.13 1s1dA1 ASP 78 HA 0.12 0.00 0.59 -0.75 4.63 4.58 1s1dA1 ASP 78 HB2 0.12 0.10 0.18 -0.04 2.71 3.06 1s1dA1 ASP 78 HB3 0.07 -0.11 0.14 -0.04 2.70 2.76 1s1dA1 LYS 79 H 0.06 0.06 0.18 -0.55 8.42 8.16 1s1dA1 LYS 79 HA 0.05 0.11 0.38 -0.75 4.32 4.11 1s1dA1 LYS 79 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 1s1dA1 LYS 79 HB3 0.00 0.01 0.04 -0.04 1.79 1.81 1s1dA1 LYS 79 HG2 0.03 0.04 0.07 -0.04 1.46 1.56 1s1dA1 LYS 79 HG3 0.04 -0.04 0.13 -0.04 1.46 1.55 1s1dA1 LYS 79 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1s1dA1 LYS 79 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1s1dA1 LYS 79 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 1s1dA1 LYS 79 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1s1dA1 ASP 80 H 0.01 0.12 -0.05 -0.55 8.40 7.93 1s1dA1 ASP 80 HA -0.17 0.18 0.81 -0.75 4.63 4.70 1s1dA1 ASP 80 HB2 -0.07 -0.05 -0.15 -0.04 2.71 2.39 1s1dA1 ASP 80 HB3 -0.07 0.02 -0.06 -0.04 2.70 2.55 1s1dA1 HIS 81 H -0.58 0.12 0.13 -0.55 8.41 7.54 1s1dA1 HIS 81 HA 0.01 0.20 1.03 -0.75 4.63 5.11 1s1dA1 HIS 81 HB2 0.05 0.05 -0.12 -0.04 3.26 3.20 1s1dA1 HIS 81 HB3 -0.07 0.01 -0.09 -0.04 3.20 3.01 1s1dA1 HIS 81 HD2 -0.12 -0.03 -0.49 -0.04 6.97 6.29 1s1dA1 HIS 81 HE1 -0.50 0.01 -0.05 -0.04 7.75 7.17 1s1dA1 GLY 82 H 0.19 0.72 0.35 -0.55 8.43 9.15 1s1dA1 GLY 82 HA2 0.11 0.13 0.93 -0.51 4.01 4.67 1s1dA1 GLY 82 HA3 0.10 0.05 0.36 -0.51 4.01 4.01 1s1dA1 VAL 83 H 0.12 0.14 0.18 -0.55 8.24 8.12 1s1dA1 VAL 83 HA 0.23 0.21 0.94 -0.75 4.13 4.75 1s1dA1 VAL 83 HB 0.07 -0.04 0.13 -0.04 2.12 2.23 1s1dA1 VAL 83 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 1s1dA1 VAL 83 HG23 0.13 0.00 -0.03 -0.04 0.95 1.02 1s1dA1 LEU 84 H 0.16 0.64 0.34 -0.55 8.37 8.97 1s1dA1 LEU 84 HA 0.04 0.30 0.87 -0.75 4.35 4.81 1s1dA1 LEU 84 HB2 0.01 -0.13 -0.01 -0.04 1.64 1.47 1s1dA1 LEU 84 HB3 -0.03 0.02 -0.11 -0.04 1.64 1.47 1s1dA1 LEU 84 HG 0.07 -0.04 -0.37 -0.04 1.64 1.26 1s1dA1 LEU 84 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1s1dA1 LEU 84 HD23 0.03 0.08 -0.30 -0.04 0.89 0.66 1s1dA1 GLU 85 H 0.01 0.27 0.23 -0.55 8.60 8.56 1s1dA1 GLU 85 HA 0.08 0.37 1.25 -0.75 4.29 5.24 1s1dA1 GLU 85 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.01 1s1dA1 GLU 85 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 1s1dA1 GLU 85 HG2 0.12 0.08 -0.13 -0.04 2.34 2.37 1s1dA1 GLU 85 HG3 0.06 -0.08 -0.48 -0.04 2.34 1.79 1s1dA1 SER 86 H 0.08 0.66 0.42 -0.55 8.46 9.08 1s1dA1 SER 86 HA -0.06 0.16 0.67 -0.75 4.49 4.50 1s1dA1 SER 86 HB2 -0.03 0.13 -0.03 -0.04 3.95 3.98 1s1dA1 SER 86 HB3 0.07 -0.02 0.00 -0.04 3.93 3.94 1s1dA1 HIS 87 H 0.10 0.16 0.17 -0.55 8.41 8.30 1s1dA1 HIS 87 HA 0.47 0.38 0.99 -0.75 4.63 5.71 1s1dA1 HIS 87 HB2 0.16 -0.08 0.11 -0.04 3.26 3.41 1s1dA1 HIS 87 HB3 0.20 0.06 0.27 -0.04 3.20 3.69 1s1dA1 HIS 87 HD2 0.09 -0.03 0.01 -0.04 6.97 7.01 1s1dA1 HIS 87 HE1 0.03 -0.04 -0.10 -0.04 7.75 7.60 1s1dA1 LEU 88 H 0.22 0.03 -0.14 -0.55 8.37 7.92 1s1dA1 LEU 88 HA 0.06 0.17 0.69 -0.75 4.35 4.51 1s1dA1 LEU 88 HB2 0.11 0.03 0.03 -0.04 1.64 1.76 1s1dA1 LEU 88 HB3 0.15 -0.06 0.11 -0.04 1.64 1.80 1s1dA1 LEU 88 HG -0.05 -0.04 -0.24 -0.04 1.64 1.27 1s1dA1 LEU 88 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1s1dA1 LEU 88 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 1s1dA1 ALA 89 H -0.19 0.30 0.16 -0.55 8.40 8.13 1s1dA1 ALA 89 HA -0.55 0.12 0.69 -0.75 4.34 3.85 1s1dA1 ALA 89 HB3 -1.62 0.00 -0.46 -0.04 1.41 -0.71 1s1dA1 GLU 90 H -0.32 0.75 0.22 -0.55 8.60 8.70 1s1dA1 GLU 90 HA -0.13 0.14 0.88 -0.75 4.29 4.43 1s1dA1 GLU 90 HB2 -0.13 -0.02 -0.14 -0.04 2.09 1.76 1s1dA1 GLU 90 HB3 -0.14 0.03 -0.13 -0.04 1.99 1.71 1s1dA1 GLU 90 HG2 -0.09 0.00 -0.13 -0.04 2.34 2.08 1s1dA1 GLU 90 HG3 -0.09 -0.03 0.07 -0.04 2.34 2.26 1s1dA1 LYS 91 H -0.07 0.19 0.11 -0.55 8.42 8.10 1s1dA1 LYS 91 HA -0.02 0.05 0.31 -0.75 4.32 3.90 1s1dA1 LYS 91 HB2 -0.06 0.16 0.09 -0.04 1.87 2.03 1s1dA1 LYS 91 HB3 -0.02 0.02 0.22 -0.04 1.79 1.97 1s1dA1 LYS 91 HG2 -0.04 0.01 0.06 -0.04 1.46 1.45 1s1dA1 LYS 91 HG3 -0.06 -0.04 -0.12 -0.04 1.46 1.20 1s1dA1 LYS 91 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 1s1dA1 LYS 91 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.62 1s1dA1 LYS 91 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 1s1dA1 LYS 91 HE3 -0.01 0.01 0.04 -0.04 2.99 2.98 1s1dA1 GLY 92 H -0.05 0.05 -0.40 -0.55 8.43 7.48 1s1dA1 GLY 92 HA2 0.22 0.00 0.13 -0.51 4.01 3.86 1s1dA1 GLY 92 HA3 0.16 0.11 0.29 -0.51 4.01 4.06 1s1dA1 ARG 93 H -0.22 0.28 -0.47 -0.55 8.46 7.50 1s1dA1 ARG 93 HA -0.07 0.20 0.81 -0.75 4.34 4.53 1s1dA1 ARG 93 HB2 -0.12 0.11 0.01 -0.04 1.90 1.86 1s1dA1 ARG 93 HB3 -0.09 -0.08 -0.08 -0.04 1.80 1.51 1s1dA1 ARG 93 HG2 0.06 0.03 -0.09 -0.04 1.67 1.63 1s1dA1 ARG 93 HG3 0.02 0.16 -0.32 -0.04 1.67 1.48 1s1dA1 ARG 93 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1s1dA1 ARG 93 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1s1dA1 GLY 94 H -0.40 0.41 0.11 -0.55 8.43 8.00 1s1dA1 GLY 94 HA2 -0.31 -0.07 0.63 -0.51 4.01 3.75 1s1dA1 GLY 94 HA3 -0.70 0.25 0.24 -0.51 4.01 3.29 1s1dA1 MET 95 H -0.05 0.15 0.08 -0.55 8.47 8.10 1s1dA1 MET 95 HA -0.09 -0.00 0.16 -0.75 4.52 3.84 1s1dA1 MET 95 HB2 0.08 0.12 -0.34 -0.04 2.15 1.97 1s1dA1 MET 95 HB3 -0.07 0.02 -0.12 -0.04 2.03 1.82 1s1dA1 MET 95 HG2 0.05 -0.05 -0.20 -0.04 2.63 2.39 1s1dA1 MET 95 HG3 0.05 0.20 -0.32 -0.04 2.56 2.45 1s1dA1 MET 95 HE3 -0.21 0.00 -0.32 -0.04 2.10 1.54 1s1dA1 GLU 96 H -0.06 -0.10 -0.46 -0.55 8.60 7.43 1s1dA1 GLU 96 HA -0.08 0.09 0.69 -0.75 4.29 4.24 1s1dA1 GLU 96 HB2 -0.06 -0.19 0.08 -0.04 2.09 1.88 1s1dA1 GLU 96 HB3 -0.05 0.08 0.07 -0.04 1.99 2.05 1s1dA1 GLU 96 HG2 -0.05 0.11 -0.05 -0.04 2.34 2.31 1s1dA1 GLU 96 HG3 -0.06 0.05 -0.20 -0.04 2.34 2.09 1s1dA1 LEU 97 H -0.08 0.41 0.19 -0.55 8.37 8.34 1s1dA1 LEU 97 HA 0.01 0.14 0.16 -0.75 4.35 3.91 1s1dA1 LEU 97 HB2 -0.05 0.21 0.09 -0.04 1.64 1.84 1s1dA1 LEU 97 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.51 1s1dA1 LEU 97 HG -0.09 0.17 -0.12 -0.04 1.64 1.56 1s1dA1 LEU 97 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 1s1dA1 LEU 97 HD23 -0.05 -0.06 -0.39 -0.04 0.89 0.36 1s1dA1 SER 98 H 0.05 0.28 0.31 -0.55 8.46 8.56 1s1dA1 SER 98 HA 0.04 0.15 0.58 -0.75 4.49 4.51 1s1dA1 SER 98 HB2 0.04 -0.05 -0.05 -0.04 3.95 3.85 1s1dA1 SER 98 HB3 0.05 0.10 0.13 -0.04 3.93 4.17 1s1dA1 ASP 99 H 0.09 0.02 0.14 -0.55 8.40 8.10 1s1dA1 ASP 99 HA 0.12 0.39 0.20 -0.75 4.63 4.59 1s1dA1 ASP 99 HB2 0.17 0.18 -0.23 -0.04 2.71 2.79 1s1dA1 ASP 99 HB3 0.16 -0.13 -0.09 -0.04 2.70 2.59 1s1dA1 LEU 100 H 0.12 0.36 0.23 -0.55 8.37 8.53 1s1dA1 LEU 100 HA 0.13 0.31 0.82 -0.75 4.35 4.85 1s1dA1 LEU 100 HB2 0.08 -0.03 -0.41 -0.04 1.64 1.25 1s1dA1 LEU 100 HB3 0.08 -0.04 -0.30 -0.04 1.64 1.34 1s1dA1 LEU 100 HG 0.08 -0.02 -0.31 -0.04 1.64 1.35 1s1dA1 LEU 100 HD13 0.07 0.05 -0.16 -0.04 0.93 0.85 1s1dA1 LEU 100 HD23 0.04 -0.02 -0.40 -0.04 0.89 0.47 1s1dA1 ILE 101 H 0.17 0.55 0.27 -0.55 8.25 8.69 1s1dA1 ILE 101 HA 0.17 0.07 0.65 -0.75 4.18 4.32 1s1dA1 ILE 101 HB 0.16 0.06 -0.36 -0.04 1.89 1.72 1s1dA1 ILE 101 HG12 0.19 0.16 -0.08 -0.04 1.49 1.72 1s1dA1 ILE 101 HG13 0.14 -0.03 0.22 -0.04 1.21 1.50 1s1dA1 ILE 101 HG23 0.22 -0.00 -0.29 -0.04 0.93 0.82 1s1dA1 ILE 101 HD13 0.14 0.03 -0.15 -0.04 0.88 0.85 1s1dA1 VAL 102 H 0.25 0.14 0.18 -0.55 8.24 8.26 1s1dA1 VAL 102 HA 0.20 0.38 0.99 -0.75 4.13 4.94 1s1dA1 VAL 102 HB 0.47 -0.04 0.20 -0.04 2.12 2.70 1s1dA1 VAL 102 HG13 0.22 0.00 -0.18 -0.04 0.97 0.97 1s1dA1 VAL 102 HG23 0.19 -0.02 -0.01 -0.04 0.95 1.06 1s1dA1 PHE 103 H 0.29 0.80 0.22 -0.55 8.34 9.09 1s1dA1 PHE 103 HA 0.16 0.08 0.71 -0.75 4.62 4.82 1s1dA1 PHE 103 HB2 0.17 0.04 -0.27 -0.04 3.15 3.04 1s1dA1 PHE 103 HB3 0.21 0.04 -0.11 -0.04 3.06 3.16 1s1dA1 PHE 103 HD2 -0.06 0.00 -0.15 -0.04 7.28 7.04 1s1dA1 PHE 103 HE2 0.31 -0.02 -0.51 -0.04 7.38 7.12 1s1dA1 PHE 103 HZ 0.29 0.09 -0.20 -0.04 7.32 7.46 1s1dA1 ASN 104 H -0.29 0.15 0.09 -0.55 8.53 7.93 1s1dA1 ASN 104 HA -1.32 0.05 0.44 -0.75 4.76 3.18 1s1dA1 ASN 104 HB2 -0.98 -0.05 -0.05 -0.04 2.88 1.76 1s1dA1 ASN 104 HB3 -0.45 0.19 -0.01 -0.04 2.79 2.48 1s1dA1 ASN 104 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 1s1dA1 ASN 104 HD22 -0.10 0.11 0.08 -0.04 7.74 7.79 1s1dA1 GLY 105 H -0.16 0.07 -0.30 -0.55 8.43 7.48 1s1dA1 GLY 105 HA2 -0.05 0.15 0.22 -0.51 4.01 3.81 1s1dA1 GLY 105 HA3 -0.15 -0.02 0.29 -0.51 4.01 3.62 1s1dA1 LYS 106 H -0.07 0.37 -0.35 -0.55 8.42 7.81 1s1dA1 LYS 106 HA -0.15 0.14 0.84 -0.75 4.32 4.40 1s1dA1 LYS 106 HB2 -0.40 0.06 -0.04 -0.04 1.87 1.45 1s1dA1 LYS 106 HB3 -0.47 -0.04 0.06 -0.04 1.79 1.30 1s1dA1 LYS 106 HG2 -0.18 -0.04 -0.03 -0.04 1.46 1.17 1s1dA1 LYS 106 HG3 -0.17 0.10 -0.41 -0.04 1.46 0.94 1s1dA1 LYS 106 HD2 -0.18 0.04 -0.02 -0.04 1.69 1.49 1s1dA1 LYS 106 HD3 -0.27 -0.06 -0.04 -0.04 1.68 1.28 1s1dA1 LYS 106 HE2 -0.10 -0.06 -0.00 -0.04 2.99 2.79 1s1dA1 LYS 106 HE3 -0.11 0.08 0.03 -0.04 2.99 2.95 1s1dA1 LEU 107 H -0.22 0.21 0.19 -0.55 8.37 8.00 1s1dA1 LEU 107 HA -0.00 0.20 0.91 -0.75 4.35 4.71 1s1dA1 LEU 107 HB2 -0.03 -0.06 0.06 -0.04 1.64 1.56 1s1dA1 LEU 107 HB3 -0.08 0.20 0.23 -0.04 1.64 1.95 1s1dA1 LEU 107 HG 0.02 0.01 -0.24 -0.04 1.64 1.39 1s1dA1 LEU 107 HD13 0.07 0.03 -0.20 -0.04 0.93 0.79 1s1dA1 LEU 107 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 1s1dA1 TYR 108 H 0.17 0.72 0.39 -0.55 8.29 9.02 1s1dA1 TYR 108 HA 0.09 0.26 1.08 -0.75 4.56 5.24 1s1dA1 TYR 108 HB2 0.12 -0.00 -0.02 -0.04 3.06 3.11 1s1dA1 TYR 108 HB3 0.14 0.03 -0.13 -0.04 2.98 2.99 1s1dA1 TYR 108 HD2 0.12 0.02 -0.37 -0.04 7.15 6.89 1s1dA1 TYR 108 HE2 -0.33 0.10 -0.15 -0.04 6.85 6.43 1s1dA1 SER 109 H 0.28 0.60 0.27 -0.55 8.46 9.07 1s1dA1 SER 109 HA 0.17 0.24 0.48 -0.75 4.49 4.62 1s1dA1 SER 109 HB2 0.10 0.01 -0.05 -0.04 3.95 3.97 1s1dA1 SER 109 HB3 0.12 -0.06 -0.03 -0.04 3.93 3.91 1s1dA1 VAL 110 H 0.13 0.19 0.12 -0.55 8.24 8.13 1s1dA1 VAL 110 HA 0.20 0.24 0.80 -0.75 4.13 4.62 1s1dA1 VAL 110 HB 0.11 0.05 -0.29 -0.04 2.12 1.95 1s1dA1 VAL 110 HG13 0.07 0.00 -0.28 -0.04 0.97 0.72 1s1dA1 VAL 110 HG23 0.05 0.02 -0.42 -0.04 0.95 0.56 1s1dA1 ASP 111 H 0.17 0.66 0.14 -0.55 8.40 8.83 1s1dA1 ASP 111 HA 0.04 0.24 0.48 -0.75 4.63 4.63 1s1dA1 ASP 111 HB2 0.20 0.06 0.00 -0.04 2.71 2.93 1s1dA1 ASP 111 HB3 0.17 0.03 0.20 -0.04 2.70 3.05 1s1dA1 ASP 112 H -0.03 0.58 0.20 -0.55 8.40 8.61 1s1dA1 ASP 112 HA -0.08 0.09 0.54 -0.75 4.63 4.43 1s1dA1 ASP 112 HB2 -0.12 -0.09 0.04 -0.04 2.71 2.50 1s1dA1 ASP 112 HB3 -0.05 0.31 0.10 -0.04 2.70 3.02 1s1dA1 ARG 113 H -0.06 -0.16 -0.47 -0.55 8.46 7.22 1s1dA1 ARG 113 HA -0.11 0.27 0.76 -0.75 4.34 4.51 1s1dA1 ARG 113 HB2 -0.14 -0.14 -0.05 -0.04 1.90 1.53 1s1dA1 ARG 113 HB3 -0.13 0.15 -0.04 -0.04 1.80 1.73 1s1dA1 ARG 113 HG2 -0.08 -0.12 -0.16 -0.04 1.67 1.26 1s1dA1 ARG 113 HG3 -0.10 -0.00 -0.21 -0.04 1.67 1.32 1s1dA1 ARG 113 HD2 -0.09 0.10 -0.37 -0.04 3.22 2.82 1s1dA1 ARG 113 HD3 -0.06 -0.01 -0.14 -0.04 3.22 2.98 1s1dA1 THR 114 H -0.08 -0.04 0.01 -0.55 8.28 7.63 1s1dA1 THR 114 HA -0.10 0.16 0.55 -0.75 4.39 4.25 1s1dA1 THR 114 HB -0.08 0.08 0.01 -0.04 4.32 4.28 1s1dA1 THR 114 HG23 -0.14 0.01 -0.17 -0.04 1.22 0.89 1s1dA1 GLY 115 H -0.04 0.19 -0.34 -0.55 8.43 7.69 1s1dA1 GLY 115 HA2 0.00 0.19 0.30 -0.51 4.01 4.00 1s1dA1 GLY 115 HA3 -0.01 0.14 0.63 -0.51 4.01 4.26 1s1dA1 VAL 116 H -0.03 -0.08 -0.20 -0.55 8.24 7.37 1s1dA1 VAL 116 HA -0.12 0.29 0.77 -0.75 4.13 4.32 1s1dA1 VAL 116 HB -0.21 -0.16 0.04 -0.04 2.12 1.75 1s1dA1 VAL 116 HG13 -0.66 0.02 -0.27 -0.04 0.97 0.02 1s1dA1 VAL 116 HG23 -0.15 0.02 -0.12 -0.04 0.95 0.67 1s1dA1 VAL 117 H -0.04 0.54 0.28 -0.55 8.24 8.47 1s1dA1 VAL 117 HA 0.18 0.20 0.93 -0.75 4.13 4.68 1s1dA1 VAL 117 HB 0.16 -0.13 0.17 -0.04 2.12 2.28 1s1dA1 VAL 117 HG13 0.29 0.03 -0.19 -0.04 0.97 1.06 1s1dA1 VAL 117 HG23 0.03 0.02 -0.12 -0.04 0.95 0.83 1s1dA1 TYR 118 H 0.42 0.47 0.12 -0.55 8.29 8.76 1s1dA1 TYR 118 HA 0.23 0.17 0.63 -0.75 4.56 4.84 1s1dA1 TYR 118 HB2 0.12 -0.07 -0.10 -0.04 3.06 2.96 1s1dA1 TYR 118 HB3 0.10 0.06 -0.34 -0.04 2.98 2.76 1s1dA1 TYR 118 HD2 0.08 0.02 -0.48 -0.04 7.15 6.72 1s1dA1 TYR 118 HE2 0.03 -0.04 -0.07 -0.04 6.85 6.72 1s1dA1 GLN 119 H 0.29 0.68 0.22 -0.55 8.47 9.11 1s1dA1 GLN 119 HA -0.29 0.23 0.87 -0.75 4.36 4.43 1s1dA1 GLN 119 HB2 -0.08 0.02 0.07 -0.04 2.15 2.12 1s1dA1 GLN 119 HB3 -0.02 -0.07 0.06 -0.04 2.02 1.94 1s1dA1 GLN 119 HG2 -0.28 0.05 -0.15 -0.04 2.40 1.98 1s1dA1 GLN 119 HG3 -0.88 0.02 -0.01 -0.04 2.39 1.49 1s1dA1 GLN 119 HE21 -0.14 0.01 -0.01 -0.04 6.97 6.79 1s1dA1 GLN 119 HE22 -0.19 -0.01 -0.02 -0.04 7.69 7.43 1s1dA1 ILE 120 H -0.15 0.83 0.27 -0.55 8.25 8.66 1s1dA1 ILE 120 HA 0.01 0.30 0.84 -0.75 4.18 4.58 1s1dA1 ILE 120 HB -0.02 -0.07 0.00 -0.04 1.89 1.77 1s1dA1 ILE 120 HG12 0.04 0.01 -0.29 -0.04 1.49 1.21 1s1dA1 ILE 120 HG13 0.06 0.02 -0.26 -0.04 1.21 0.99 1s1dA1 ILE 120 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.67 1s1dA1 ILE 120 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 1s1dA1 GLU 121 H 0.00 0.67 0.07 -0.55 8.60 8.80 1s1dA1 GLU 121 HA -0.03 0.13 0.90 -0.75 4.29 4.53 1s1dA1 GLU 121 HB2 -0.01 -0.02 -0.02 -0.04 2.09 2.00 1s1dA1 GLU 121 HB3 -0.05 0.06 -0.05 -0.04 1.99 1.90 1s1dA1 GLU 121 HG2 0.00 0.07 -0.16 -0.04 2.34 2.22 1s1dA1 GLU 121 HG3 0.01 -0.06 0.01 -0.04 2.34 2.25 1s1dA1 GLY 122 H -0.00 0.16 0.07 -0.55 8.43 8.11 1s1dA1 GLY 122 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1s1dA1 GLY 122 HA3 0.01 0.02 0.56 -0.51 4.01 4.10 1s1dA1 SER 123 H 0.02 0.12 0.21 -0.55 8.46 8.27 1s1dA1 SER 123 HA 0.03 0.22 0.84 -0.75 4.49 4.83 1s1dA1 SER 123 HB2 0.04 0.18 0.25 -0.04 3.95 4.37 1s1dA1 SER 123 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 1s1dA1 LYS 124 H 0.02 0.57 -0.02 -0.55 8.42 8.44 1s1dA1 LYS 124 HA 0.03 0.13 0.89 -0.75 4.32 4.62 1s1dA1 LYS 124 HB2 0.03 0.12 0.16 -0.04 1.87 2.14 1s1dA1 LYS 124 HB3 0.05 0.01 -0.03 -0.04 1.79 1.77 1s1dA1 LYS 124 HG2 0.04 0.02 0.03 -0.04 1.46 1.50 1s1dA1 LYS 124 HG3 0.03 -0.13 -0.03 -0.04 1.46 1.29 1s1dA1 LYS 124 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1s1dA1 LYS 124 HD3 0.02 0.05 0.04 -0.04 1.68 1.75 1s1dA1 LYS 124 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 1s1dA1 LYS 124 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1s1dA1 ALA 125 H 0.05 0.25 0.16 -0.55 8.40 8.31 1s1dA1 ALA 125 HA 0.08 0.31 0.77 -0.75 4.34 4.75 1s1dA1 ALA 125 HB3 -0.17 0.01 -0.05 -0.04 1.41 1.15 1s1dA1 VAL 126 H 0.21 0.70 0.14 -0.55 8.24 8.73 1s1dA1 VAL 126 HA 0.20 0.21 0.95 -0.75 4.13 4.73 1s1dA1 VAL 126 HB 0.12 -0.04 0.14 -0.04 2.12 2.30 1s1dA1 VAL 126 HG13 0.12 0.05 -0.06 -0.04 0.97 1.04 1s1dA1 VAL 126 HG23 0.08 -0.00 -0.16 -0.04 0.95 0.82 1s1dA1 PRO 127 HA -0.24 0.02 0.41 -0.51 4.44 4.12 1s1dA1 PRO 127 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 1s1dA1 PRO 127 HB3 -0.21 0.00 -0.02 -0.04 2.02 1.75 1s1dA1 PRO 127 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 1s1dA1 PRO 127 HG3 -0.23 -0.03 0.00 -0.04 2.03 1.74 1s1dA1 PRO 127 HD2 0.12 0.10 0.24 -0.04 3.68 4.09 1s1dA1 PRO 127 HD3 0.28 0.31 0.21 -0.04 3.65 4.41 1s1dA1 TRP 128 H 0.12 0.44 0.38 -0.55 7.97 8.37 1s1dA1 TRP 128 HA 0.04 0.18 0.94 -0.75 4.62 5.02 1s1dA1 TRP 128 HB2 0.24 -0.02 -0.05 -0.04 3.23 3.36 1s1dA1 TRP 128 HB3 0.11 0.03 0.08 -0.04 3.23 3.41 1s1dA1 TRP 128 HD1 0.10 0.01 0.03 -0.04 7.22 7.31 1s1dA1 TRP 128 HE1 0.09 0.02 -0.15 -0.04 10.20 10.12 1s1dA1 TRP 128 HE3 -0.28 -0.04 -0.15 -0.04 7.59 7.08 1s1dA1 TRP 128 HZ2 0.12 0.01 -0.44 -0.04 7.44 7.09 1s1dA1 TRP 128 HZ3 -0.32 -0.05 -0.15 -0.04 7.13 6.57 1s1dA1 TRP 128 HH2 0.30 0.08 -0.17 -0.04 7.19 7.37 1s1dA1 VAL 129 H -0.00 0.25 0.33 -0.55 8.24 8.27 1s1dA1 VAL 129 HA -0.37 0.24 0.70 -0.75 4.13 3.94 1s1dA1 VAL 129 HB -0.44 0.05 0.10 -0.04 2.12 1.79 1s1dA1 VAL 129 HG13 -1.48 0.02 -0.13 -0.04 0.97 -0.67 1s1dA1 VAL 129 HG23 -0.29 -0.02 -0.14 -0.04 0.95 0.46 1s1dA1 ILE 130 H -0.21 0.29 0.13 -0.55 8.25 7.92 1s1dA1 ILE 130 HA -0.12 0.14 0.77 -0.75 4.18 4.22 1s1dA1 ILE 130 HB -0.12 -0.03 -0.15 -0.04 1.89 1.55 1s1dA1 ILE 130 HG12 -0.09 0.00 -0.27 -0.04 1.49 1.09 1s1dA1 ILE 130 HG13 -0.09 0.05 -0.15 -0.04 1.21 0.98 1s1dA1 ILE 130 HG23 -0.11 -0.00 -0.01 -0.04 0.93 0.76 1s1dA1 ILE 130 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.66 1s1dA1 LEU 131 H -0.07 0.51 0.09 -0.55 8.37 8.35 1s1dA1 LEU 131 HA -0.10 0.14 0.92 -0.75 4.35 4.56 1s1dA1 LEU 131 HB2 0.01 -0.02 0.17 -0.04 1.64 1.76 1s1dA1 LEU 131 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 1s1dA1 LEU 131 HG -0.12 -0.02 -0.23 -0.04 1.64 1.23 1s1dA1 LEU 131 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.67 1s1dA1 LEU 131 HD23 -0.25 0.03 -0.17 -0.04 0.89 0.45 1s1dA1 SER 132 H -0.04 0.17 0.09 -0.55 8.46 8.13 1s1dA1 SER 132 HA -0.07 0.14 0.58 -0.75 4.49 4.39 1s1dA1 SER 132 HB2 -0.16 -0.02 0.04 -0.04 3.95 3.77 1s1dA1 SER 132 HB3 -0.15 0.28 -0.01 -0.04 3.93 4.01 1s1dA1 ASP 133 H -0.09 0.60 0.03 -0.55 8.40 8.40 1s1dA1 ASP 133 HA 0.16 0.05 0.20 -0.75 4.63 4.29 1s1dA1 ASP 133 HB2 -0.07 0.34 -0.25 -0.04 2.71 2.69 1s1dA1 ASP 133 HB3 -0.12 -0.16 -0.10 -0.04 2.70 2.27 1s1dA1 GLY 134 H 0.09 0.19 0.12 -0.55 8.43 8.28 1s1dA1 GLY 134 HA2 -0.31 0.09 0.41 -0.51 4.01 3.69 1s1dA1 GLY 134 HA3 -0.44 -0.09 0.24 -0.51 4.01 3.21 1s1dA1 ASP 135 H -0.95 0.07 0.14 -0.55 8.40 7.11 1s1dA1 ASP 135 HA -1.81 0.16 0.40 -0.75 4.63 2.62 1s1dA1 ASP 135 HB2 -0.90 0.08 0.13 -0.04 2.71 1.99 1s1dA1 ASP 135 HB3 -1.58 -0.05 0.06 -0.04 2.70 1.10 1s1dA1 GLY 136 H -0.63 0.47 -0.58 -0.55 8.43 7.15 1s1dA1 GLY 136 HA2 -0.63 0.12 0.08 -0.51 4.01 3.07 1s1dA1 GLY 136 HA3 -1.37 0.13 0.46 -0.51 4.01 2.72 1s1dA1 THR 137 H -0.41 -0.04 -0.32 -0.55 8.28 6.96 1s1dA1 THR 137 HA -0.21 0.30 0.85 -0.75 4.39 4.58 1s1dA1 THR 137 HB -0.15 0.01 0.12 -0.04 4.32 4.26 1s1dA1 THR 137 HG23 -0.21 0.03 -0.15 -0.04 1.22 0.85 1s1dA1 VAL 138 H -0.25 0.19 -0.24 -0.55 8.24 7.39 1s1dA1 VAL 138 HA -0.14 0.09 0.57 -0.75 4.13 3.90 1s1dA1 VAL 138 HB -0.18 0.08 -0.03 -0.04 2.12 1.96 1s1dA1 VAL 138 HG13 -0.13 -0.03 -0.09 -0.04 0.97 0.67 1s1dA1 VAL 138 HG23 -0.21 -0.04 -0.14 -0.04 0.95 0.52 1s1dA1 GLU 139 H -0.10 0.11 0.12 -0.55 8.60 8.18 1s1dA1 GLU 139 HA -0.10 0.12 0.28 -0.75 4.29 3.85 1s1dA1 GLU 139 HB2 -0.08 -0.07 0.09 -0.04 2.09 2.00 1s1dA1 GLU 139 HB3 -0.07 0.02 -0.02 -0.04 1.99 1.88 1s1dA1 GLU 139 HG2 -0.07 0.05 0.01 -0.04 2.34 2.29 1s1dA1 GLU 139 HG3 -0.08 -0.01 0.07 -0.04 2.34 2.29 1s1dA1 LYS 140 H -0.11 -0.06 -0.18 -0.55 8.42 7.53 1s1dA1 LYS 140 HA -0.09 0.10 0.39 -0.75 4.32 3.96 1s1dA1 LYS 140 HB2 -0.12 0.07 0.05 -0.04 1.87 1.84 1s1dA1 LYS 140 HB3 -0.11 -0.06 0.04 -0.04 1.79 1.62 1s1dA1 LYS 140 HG2 -0.14 -0.15 -0.05 -0.04 1.46 1.08 1s1dA1 LYS 140 HG3 -0.14 0.14 -0.33 -0.04 1.46 1.09 1s1dA1 LYS 140 HD2 -0.26 -0.06 -0.06 -0.04 1.69 1.27 1s1dA1 LYS 140 HD3 -0.20 0.11 -0.04 -0.04 1.68 1.51 1s1dA1 LYS 140 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.83 1s1dA1 LYS 140 HE3 -0.14 -0.06 -0.02 -0.04 2.99 2.73 1s1dA1 GLY 141 H -0.09 0.09 0.11 -0.55 8.43 7.99 1s1dA1 GLY 141 HA2 -0.05 0.13 0.37 -0.51 4.01 3.95 1s1dA1 GLY 141 HA3 -0.07 0.10 -0.03 -0.51 4.01 3.50 1s1dA1 PHE 142 H 0.09 0.76 0.13 -0.55 8.34 8.76 1s1dA1 PHE 142 HA -0.14 -0.13 0.36 -0.75 4.62 3.95 1s1dA1 PHE 142 HB2 -0.11 0.16 -0.46 -0.04 3.15 2.70 1s1dA1 PHE 142 HB3 -0.11 0.01 -0.04 -0.04 3.06 2.87 1s1dA1 PHE 142 HD2 -0.12 -0.14 -0.15 -0.04 7.28 6.82 1s1dA1 PHE 142 HE2 -0.15 0.03 -0.28 -0.04 7.38 6.93 1s1dA1 PHE 142 HZ -0.18 0.04 -0.05 -0.04 7.32 7.09 1s1dA1 LYS 143 H -0.52 0.02 0.05 -0.55 8.42 7.42 1s1dA1 LYS 143 HA -0.27 0.41 0.66 -0.75 4.32 4.36 1s1dA1 LYS 143 HB2 -0.33 0.00 0.12 -0.04 1.87 1.62 1s1dA1 LYS 143 HB3 -0.38 -0.14 0.22 -0.04 1.79 1.45 1s1dA1 LYS 143 HG2 -0.17 0.08 -0.08 -0.04 1.46 1.24 1s1dA1 LYS 143 HG3 -0.17 0.09 0.04 -0.04 1.46 1.38 1s1dA1 LYS 143 HD2 -0.08 -0.08 0.05 -0.04 1.69 1.53 1s1dA1 LYS 143 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.64 1s1dA1 LYS 143 HE2 -0.46 -0.05 0.04 -0.04 2.99 2.47 1s1dA1 LYS 143 HE3 -0.05 -0.03 0.01 -0.04 2.99 2.88 1s1dA1 ALA 144 H -0.25 0.37 -0.01 -0.55 8.40 7.96 1s1dA1 ALA 144 HA -0.47 0.09 0.28 -0.75 4.34 3.49 1s1dA1 ALA 144 HB3 0.01 -0.01 -0.17 -0.04 1.41 1.19 1s1dA1 GLU 145 H -0.19 0.66 0.49 -0.55 8.60 9.02 1s1dA1 GLU 145 HA 0.05 0.16 0.94 -0.75 4.29 4.70 1s1dA1 GLU 145 HB2 0.19 0.04 -0.15 -0.04 2.09 2.14 1s1dA1 GLU 145 HB3 0.22 0.04 0.11 -0.04 1.99 2.31 1s1dA1 GLU 145 HG2 -0.11 0.13 -0.17 -0.04 2.34 2.15 1s1dA1 GLU 145 HG3 0.06 -0.09 -0.13 -0.04 2.34 2.14 1s1dA1 TRP 146 H -0.13 0.34 0.19 -0.55 7.97 7.82 1s1dA1 TRP 146 HA 0.12 0.30 0.78 -0.75 4.62 5.06 1s1dA1 TRP 146 HB2 0.17 -0.07 -0.07 -0.04 3.23 3.22 1s1dA1 TRP 146 HB3 0.19 0.17 -0.80 -0.04 3.23 2.75 1s1dA1 TRP 146 HD1 0.24 0.19 -0.51 -0.04 7.22 7.10 1s1dA1 TRP 146 HE1 0.33 0.08 -0.17 -0.04 10.20 10.40 1s1dA1 TRP 146 HE3 0.17 0.11 -0.66 -0.04 7.59 7.17 1s1dA1 TRP 146 HZ2 -0.20 0.01 -0.19 -0.04 7.44 7.03 1s1dA1 TRP 146 HZ3 0.28 -0.04 -0.32 -0.04 7.13 7.01 1s1dA1 TRP 146 HH2 -0.63 -0.02 -0.26 -0.04 7.19 6.24 1s1dA1 LEU 147 H 0.40 0.31 0.25 -0.55 8.37 8.79 1s1dA1 LEU 147 HA 0.22 0.36 0.97 -0.75 4.35 5.14 1s1dA1 LEU 147 HB2 0.19 -0.01 -0.03 -0.04 1.64 1.75 1s1dA1 LEU 147 HB3 0.16 0.01 -0.10 -0.04 1.64 1.66 1s1dA1 LEU 147 HG 0.14 -0.05 -0.47 -0.04 1.64 1.22 1s1dA1 LEU 147 HD13 0.15 -0.04 -0.44 -0.04 0.93 0.57 1s1dA1 LEU 147 HD23 0.04 0.03 -0.15 -0.04 0.89 0.77 1s1dA1 ALA 148 H 0.40 0.64 0.36 -0.55 8.40 9.25 1s1dA1 ALA 148 HA 0.23 0.17 0.73 -0.75 4.34 4.71 1s1dA1 ALA 148 HB3 0.55 0.00 -0.11 -0.04 1.41 1.81 1s1dA1 VAL 149 H 0.15 0.20 0.28 -0.55 8.24 8.32 1s1dA1 VAL 149 HA 0.17 0.37 1.23 -0.75 4.13 5.15 1s1dA1 VAL 149 HB 0.13 -0.01 0.18 -0.04 2.12 2.38 1s1dA1 VAL 149 HG13 0.28 -0.01 -0.17 -0.04 0.97 1.02 1s1dA1 VAL 149 HG23 0.19 0.04 -0.12 -0.04 0.95 1.02 1s1dA1 LYS 150 H 0.17 0.72 0.20 -0.55 8.42 8.95 1s1dA1 LYS 150 HA -0.24 0.04 0.73 -0.75 4.32 4.10 1s1dA1 LYS 150 HB2 -1.01 0.02 -0.19 -0.04 1.87 0.65 1s1dA1 LYS 150 HB3 -0.53 0.03 -0.04 -0.04 1.79 1.21 1s1dA1 LYS 150 HG2 -0.73 0.03 -0.26 -0.04 1.46 0.47 1s1dA1 LYS 150 HG3 -2.50 -0.03 -0.04 -0.04 1.46 -1.14 1s1dA1 LYS 150 HD2 -1.74 -0.01 -0.12 -0.04 1.69 -0.22 1s1dA1 LYS 150 HD3 -0.56 0.02 -0.12 -0.04 1.68 0.98 1s1dA1 LYS 150 HE2 -3.06 -0.01 -0.09 -0.04 2.99 -0.22 1s1dA1 LYS 150 HE3 -0.99 0.03 -0.07 -0.04 2.99 1.91 1s1dA1 ASP 151 H -0.11 0.16 0.09 -0.55 8.40 8.00 1s1dA1 ASP 151 HA -0.10 0.04 0.34 -0.75 4.63 4.16 1s1dA1 ASP 151 HB2 -0.11 0.09 -0.18 -0.04 2.71 2.47 1s1dA1 ASP 151 HB3 -0.07 0.05 0.11 -0.04 2.70 2.74 1s1dA1 GLU 152 H -0.12 0.04 -0.15 -0.55 8.60 7.83 1s1dA1 GLU 152 HA -0.48 -0.02 0.21 -0.75 4.29 3.25 1s1dA1 GLU 152 HB2 -0.22 0.18 0.01 -0.04 2.09 2.02 1s1dA1 GLU 152 HB3 -0.76 -0.06 0.17 -0.04 1.99 1.31 1s1dA1 GLU 152 HG2 -1.31 -0.00 -0.04 -0.04 2.34 0.95 1s1dA1 GLU 152 HG3 -0.40 -0.08 -0.26 -0.04 2.34 1.57 1s1dA1 ARG 153 H 0.14 0.27 -0.45 -0.55 8.46 7.87 1s1dA1 ARG 153 HA 0.21 0.26 0.88 -0.75 4.34 4.94 1s1dA1 ARG 153 HB2 0.16 0.11 -0.02 -0.04 1.90 2.11 1s1dA1 ARG 153 HB3 -0.14 -0.05 -0.15 -0.04 1.80 1.42 1s1dA1 ARG 153 HG2 0.03 -0.07 -0.20 -0.04 1.67 1.38 1s1dA1 ARG 153 HG3 0.08 0.04 -0.43 -0.04 1.67 1.32 1s1dA1 ARG 153 HD2 0.06 0.08 -0.08 -0.04 3.22 3.25 1s1dA1 ARG 153 HD3 0.00 -0.06 -0.14 -0.04 3.22 2.99 1s1dA1 LEU 154 H -0.39 0.74 0.25 -0.55 8.37 8.42 1s1dA1 LEU 154 HA -0.31 0.18 0.87 -0.75 4.35 4.34 1s1dA1 LEU 154 HB2 -1.73 -0.03 -0.02 -0.04 1.64 -0.18 1s1dA1 LEU 154 HB3 -0.47 0.00 0.14 -0.04 1.64 1.28 1s1dA1 LEU 154 HG -0.17 0.02 -0.36 -0.04 1.64 1.09 1s1dA1 LEU 154 HD13 -0.09 0.04 -0.10 -0.04 0.93 0.73 1s1dA1 LEU 154 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 1s1dA1 TYR 155 H 0.33 0.72 0.30 -0.55 8.29 9.09 1s1dA1 TYR 155 HA -0.11 0.28 0.91 -0.75 4.56 4.88 1s1dA1 TYR 155 HB2 0.54 -0.07 -0.02 -0.04 3.06 3.47 1s1dA1 TYR 155 HB3 0.21 0.00 -0.17 -0.04 2.98 2.98 1s1dA1 TYR 155 HD2 0.08 0.02 -0.23 -0.04 7.15 6.99 1s1dA1 TYR 155 HE2 0.26 0.08 -0.12 -0.04 6.85 7.02 1s1dA1 VAL 156 H -0.36 0.76 0.25 -0.55 8.24 8.35 1s1dA1 VAL 156 HA -0.30 0.33 1.05 -0.75 4.13 4.45 1s1dA1 VAL 156 HB -0.26 -0.11 0.15 -0.04 2.12 1.86 1s1dA1 VAL 156 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 1s1dA1 VAL 156 HG23 -0.13 0.02 -0.27 -0.04 0.95 0.53 1s1dA1 GLY 157 H -1.39 0.58 0.19 -0.55 8.43 7.26 1s1dA1 GLY 157 HA2 -0.62 0.19 0.92 -0.51 4.01 3.98 1s1dA1 GLY 157 HA3 -2.42 0.04 0.21 -0.51 4.01 1.34 1s1dA1 GLY 158 H 0.06 0.20 0.14 -0.55 8.43 8.28 1s1dA1 GLY 158 HA2 -0.27 0.16 0.92 -0.51 4.01 4.31 1s1dA1 GLY 158 HA3 -0.22 -0.02 0.44 -0.51 4.01 3.70 1s1dA1 LEU 159 H -0.03 0.08 0.24 -0.55 8.37 8.12 1s1dA1 LEU 159 HA 0.16 0.33 0.46 -0.75 4.35 4.55 1s1dA1 LEU 159 HB2 0.06 -0.08 0.12 -0.04 1.64 1.70 1s1dA1 LEU 159 HB3 0.05 0.01 0.08 -0.04 1.64 1.74 1s1dA1 LEU 159 HG 0.03 0.03 0.13 -0.04 1.64 1.79 1s1dA1 LEU 159 HD13 0.23 -0.02 0.03 -0.04 0.93 1.13 1s1dA1 LEU 159 HD23 0.09 0.03 0.01 -0.04 0.89 0.98 1s1dA1 GLY 160 H -0.07 0.37 -0.20 -0.55 8.43 7.99 1s1dA1 GLY 160 HA2 -1.18 -0.03 0.19 -0.51 4.01 2.49 1s1dA1 GLY 160 HA3 -0.86 0.08 0.31 -0.51 4.01 3.03 1s1dA1 LYS 161 H -0.06 0.09 -0.29 -0.55 8.42 7.61 1s1dA1 LYS 161 HA -0.02 0.12 0.51 -0.75 4.32 4.18 1s1dA1 LYS 161 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 1s1dA1 LYS 161 HB3 0.02 0.32 -0.05 -0.04 1.79 2.04 1s1dA1 LYS 161 HG2 -0.07 -0.08 -0.16 -0.04 1.46 1.11 1s1dA1 LYS 161 HG3 -0.13 0.13 -0.37 -0.04 1.46 1.05 1s1dA1 LYS 161 HD2 -0.23 -0.00 -0.11 -0.04 1.69 1.31 1s1dA1 LYS 161 HD3 -0.15 0.05 -0.18 -0.04 1.68 1.36 1s1dA1 LYS 161 HE2 -1.04 -0.04 -0.12 -0.04 2.99 1.75 1s1dA1 LYS 161 HE3 -0.60 -0.07 -0.09 -0.04 2.99 2.19 1s1dA1 GLU 162 H 0.01 0.16 0.05 -0.55 8.60 8.28 1s1dA1 GLU 162 HA 0.09 -0.05 0.55 -0.75 4.29 4.13 1s1dA1 GLU 162 HB2 -0.01 0.02 0.01 -0.04 2.09 2.08 1s1dA1 GLU 162 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 1s1dA1 GLU 162 HG2 0.07 -0.04 -0.05 -0.04 2.34 2.27 1s1dA1 GLU 162 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 1s1dA1 TRP 163 H 0.25 0.21 0.29 -0.55 7.97 8.18 1s1dA1 TRP 163 HA -0.13 0.15 0.70 -0.75 4.62 4.59 1s1dA1 TRP 163 HB2 -0.04 -0.03 0.14 -0.04 3.23 3.26 1s1dA1 TRP 163 HB3 -0.03 -0.19 0.20 -0.04 3.23 3.17 1s1dA1 TRP 163 HD1 -0.03 -0.11 -0.16 -0.04 7.22 6.88 1s1dA1 TRP 163 HE1 -0.04 -0.03 -0.10 -0.04 10.20 9.99 1s1dA1 TRP 163 HE3 -0.12 -0.01 0.04 -0.04 7.59 7.46 1s1dA1 TRP 163 HZ2 -0.04 -0.03 -0.02 -0.04 7.44 7.31 1s1dA1 TRP 163 HZ3 -0.11 0.03 0.01 -0.04 7.13 7.02 1s1dA1 TRP 163 HH2 -0.06 0.01 -0.01 -0.04 7.19 7.09 1s1dA1 THR 164 H -0.83 0.25 0.17 -0.55 8.28 7.32 1s1dA1 THR 164 HA -0.22 0.22 0.95 -0.75 4.39 4.58 1s1dA1 THR 164 HB -0.16 -0.17 -0.19 -0.04 4.32 3.76 1s1dA1 THR 164 HG23 -0.15 0.04 -0.40 -0.04 1.22 0.67 1s1dA1 THR 165 H -0.15 0.50 0.20 -0.55 8.28 8.28 1s1dA1 THR 165 HA -0.17 0.14 0.60 -0.75 4.39 4.20 1s1dA1 THR 165 HB -0.04 -0.03 0.17 -0.04 4.32 4.37 1s1dA1 THR 165 HG23 -0.02 0.08 0.05 -0.04 1.22 1.29 1s1dA1 THR 166 H -0.06 0.18 0.14 -0.55 8.28 8.00 1s1dA1 THR 166 HA 0.05 0.14 0.38 -0.75 4.39 4.21 1s1dA1 THR 166 HB -0.03 -0.05 0.15 -0.04 4.32 4.36 1s1dA1 THR 166 HG23 -0.00 0.03 0.08 -0.04 1.22 1.28 1s1dA1 THR 167 H -0.03 -0.06 -0.58 -0.55 8.28 7.05 1s1dA1 THR 167 HA -0.06 0.19 0.88 -0.75 4.39 4.64 1s1dA1 THR 167 HB -0.03 0.08 0.15 -0.04 4.32 4.48 1s1dA1 THR 167 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.02 1s1dA1 GLY 168 H 0.01 0.42 -0.23 -0.55 8.43 8.08 1s1dA1 GLY 168 HA2 0.00 0.02 0.20 -0.51 4.01 3.73 1s1dA1 GLY 168 HA3 0.02 0.20 0.30 -0.51 4.01 4.01 1s1dA1 ASP 169 H -0.04 -0.07 -0.12 -0.55 8.40 7.62 1s1dA1 ASP 169 HA -0.02 0.18 0.78 -0.75 4.63 4.82 1s1dA1 ASP 169 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 1s1dA1 ASP 169 HB3 -0.02 -0.11 0.06 -0.04 2.70 2.59 1s1dA1 VAL 170 H -0.01 0.15 0.13 -0.55 8.24 7.97 1s1dA1 VAL 170 HA -0.03 0.10 0.32 -0.75 4.13 3.78 1s1dA1 VAL 170 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1s1dA1 VAL 170 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.77 1s1dA1 VAL 170 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 1s1dA1 VAL 171 H 0.06 0.66 0.41 -0.55 8.24 8.82 1s1dA1 VAL 171 HA 0.07 0.16 0.87 -0.75 4.13 4.48 1s1dA1 VAL 171 HB 0.37 0.02 0.07 -0.04 2.12 2.53 1s1dA1 VAL 171 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.99 1s1dA1 VAL 171 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 1s1dA1 ASN 172 H 0.18 0.38 0.36 -0.55 8.53 8.92 1s1dA1 ASN 172 HA 0.10 0.19 0.51 -0.75 4.76 4.80 1s1dA1 ASN 172 HB2 0.08 -0.12 0.20 -0.04 2.88 3.00 1s1dA1 ASN 172 HB3 0.07 0.24 -0.09 -0.04 2.79 2.97 1s1dA1 ASN 172 HD21 -0.11 0.04 -0.04 -0.04 7.03 6.88 1s1dA1 ASN 172 HD22 0.03 0.11 -0.13 -0.04 7.74 7.71 1s1dA1 GLU 173 H 0.15 0.21 0.13 -0.55 8.60 8.55 1s1dA1 GLU 173 HA 0.16 0.21 0.92 -0.75 4.29 4.82 1s1dA1 GLU 173 HB2 0.26 0.03 0.04 -0.04 2.09 2.37 1s1dA1 GLU 173 HB3 0.18 -0.02 0.11 -0.04 1.99 2.22 1s1dA1 GLU 173 HG2 0.10 0.05 -0.05 -0.04 2.34 2.40 1s1dA1 GLU 173 HG3 0.11 -0.03 -0.18 -0.04 2.34 2.20 1s1dA1 ASN 174 H 0.15 0.08 -0.13 -0.55 8.53 8.08 1s1dA1 ASN 174 HA 0.30 0.03 0.43 -0.75 4.76 4.76 1s1dA1 ASN 174 HB2 -0.02 0.09 0.09 -0.04 2.88 3.00 1s1dA1 ASN 174 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 1s1dA1 ASN 174 HD21 -0.10 0.04 -0.04 -0.04 7.03 6.90 1s1dA1 ASN 174 HD22 -0.12 0.08 -0.03 -0.04 7.74 7.62 1s1dA1 PRO 175 HA 0.13 0.14 0.55 -0.51 4.44 4.75 1s1dA1 PRO 175 HB2 0.08 0.21 0.03 -0.04 2.28 2.56 1s1dA1 PRO 175 HB3 0.04 -0.08 0.22 -0.04 2.02 2.16 1s1dA1 PRO 175 HG2 0.32 0.15 0.00 -0.04 2.03 2.45 1s1dA1 PRO 175 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 1s1dA1 PRO 175 HD2 0.19 0.10 -0.13 -0.04 3.68 3.79 1s1dA1 PRO 175 HD3 0.12 -0.03 0.06 -0.04 3.65 3.76 1s1dA1 GLU 176 H 0.27 0.47 -0.57 -0.55 8.60 8.22 1s1dA1 GLU 176 HA 0.17 0.15 0.60 -0.75 4.29 4.46 1s1dA1 GLU 176 HB2 0.14 0.16 -0.02 -0.04 2.09 2.34 1s1dA1 GLU 176 HB3 0.20 -0.13 -0.08 -0.04 1.99 1.94 1s1dA1 GLU 176 HG2 -0.07 0.13 -0.49 -0.04 2.34 1.87 1s1dA1 GLU 176 HG3 0.04 0.01 -0.63 -0.04 2.34 1.72 1s1dA1 TRP 177 H 0.50 0.32 -0.12 -0.55 7.97 8.12 1s1dA1 TRP 177 HA 0.04 0.08 1.01 -0.75 4.62 5.00 1s1dA1 TRP 177 HB2 -0.01 0.04 0.16 -0.04 3.23 3.38 1s1dA1 TRP 177 HB3 -0.14 0.16 -0.05 -0.04 3.23 3.15 1s1dA1 TRP 177 HD1 0.06 0.10 -0.08 -0.04 7.22 7.25 1s1dA1 TRP 177 HE1 0.02 -0.05 -0.14 -0.04 10.20 10.00 1s1dA1 TRP 177 HE3 -0.02 0.09 -0.45 -0.04 7.59 7.17 1s1dA1 TRP 177 HZ2 0.00 -0.00 -0.05 -0.04 7.44 7.35 1s1dA1 TRP 177 HZ3 0.02 0.24 -0.30 -0.04 7.13 7.05 1s1dA1 TRP 177 HH2 -0.00 0.04 -0.03 -0.04 7.19 7.16 1s1dA1 VAL 178 H -0.11 0.62 0.33 -0.55 8.24 8.53 1s1dA1 VAL 178 HA -0.46 0.28 0.94 -0.75 4.13 4.14 1s1dA1 VAL 178 HB -1.27 -0.07 -0.04 -0.04 2.12 0.69 1s1dA1 VAL 178 HG13 -0.73 0.01 -0.33 -0.04 0.97 -0.12 1s1dA1 VAL 178 HG23 -1.08 -0.02 -0.29 -0.04 0.95 -0.48 1s1dA1 LYS 179 H -0.54 0.66 0.31 -0.55 8.42 8.30 1s1dA1 LYS 179 HA -0.42 0.28 1.09 -0.75 4.32 4.51 1s1dA1 LYS 179 HB2 -0.45 -0.01 0.15 -0.04 1.87 1.52 1s1dA1 LYS 179 HB3 -0.44 0.01 0.01 -0.04 1.79 1.33 1s1dA1 LYS 179 HG2 -0.42 -0.03 -0.05 -0.04 1.46 0.92 1s1dA1 LYS 179 HG3 -0.48 0.03 -0.06 -0.04 1.46 0.91 1s1dA1 LYS 179 HD2 -1.17 0.05 -0.06 -0.04 1.69 0.46 1s1dA1 LYS 179 HD3 -0.93 -0.01 -0.14 -0.04 1.68 0.56 1s1dA1 LYS 179 HE2 -0.39 -0.10 -0.43 -0.04 2.99 2.02 1s1dA1 LYS 179 HE3 -1.44 -0.08 -0.23 -0.04 2.99 1.21 1s1dA1 VAL 180 H -0.38 0.68 0.30 -0.55 8.24 8.28 1s1dA1 VAL 180 HA -0.58 0.26 0.91 -0.75 4.13 3.95 1s1dA1 VAL 180 HB -0.28 -0.08 0.05 -0.04 2.12 1.77 1s1dA1 VAL 180 HG13 -0.53 -0.00 -0.21 -0.04 0.97 0.19 1s1dA1 VAL 180 HG23 -0.50 0.01 -0.30 -0.04 0.95 0.11 1s1dA1 VAL 181 H -0.31 0.65 0.25 -0.55 8.24 8.29 1s1dA1 VAL 181 HA -0.21 0.45 0.96 -0.75 4.13 4.58 1s1dA1 VAL 181 HB -0.16 -0.09 0.13 -0.04 2.12 1.96 1s1dA1 VAL 181 HG13 -0.28 0.08 -0.15 -0.04 0.97 0.57 1s1dA1 VAL 181 HG23 -0.27 0.00 -0.21 -0.04 0.95 0.43 1s1dA1 GLY 182 H -0.06 0.45 0.22 -0.55 8.43 8.49 1s1dA1 GLY 182 HA2 0.21 0.22 0.64 -0.51 4.01 4.57 1s1dA1 GLY 182 HA3 0.05 -0.04 0.40 -0.51 4.01 3.90 1s1dA1 TYR 183 H 0.30 0.19 0.21 -0.55 8.29 8.43 1s1dA1 TYR 183 HA 0.55 0.16 0.21 -0.75 4.56 4.73 1s1dA1 TYR 183 HB2 -0.08 0.01 0.11 -0.04 3.06 3.06 1s1dA1 TYR 183 HB3 0.23 0.11 0.15 -0.04 2.98 3.43 1s1dA1 TYR 183 HD2 0.09 0.08 -0.06 -0.04 7.15 7.22 1s1dA1 TYR 183 HE2 0.08 0.02 -0.12 -0.04 6.85 6.79 1s1dA1 LYS 184 H -0.20 -0.04 -0.22 -0.55 8.42 7.40 1s1dA1 LYS 184 HA 0.28 0.29 0.92 -0.75 4.32 5.06 1s1dA1 LYS 184 HB2 -0.15 -0.08 0.02 -0.04 1.87 1.62 1s1dA1 LYS 184 HB3 0.00 0.05 0.14 -0.04 1.79 1.94 1s1dA1 LYS 184 HG2 0.03 0.07 -0.02 -0.04 1.46 1.50 1s1dA1 LYS 184 HG3 -0.66 -0.11 -0.16 -0.04 1.46 0.49 1s1dA1 LYS 184 HD2 -0.08 0.11 -0.05 -0.04 1.69 1.64 1s1dA1 LYS 184 HD3 -0.13 -0.05 -0.02 -0.04 1.68 1.44 1s1dA1 LYS 184 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1s1dA1 LYS 184 HE3 0.08 0.02 0.00 -0.04 2.99 3.04 1s1dA1 GLY 185 H 0.15 0.36 -0.36 -0.55 8.43 8.04 1s1dA1 GLY 185 HA2 -0.85 0.06 0.16 -0.51 4.01 2.87 1s1dA1 GLY 185 HA3 -0.44 0.24 0.71 -0.51 4.01 4.00 1s1dA1 SER 186 H -0.11 -0.10 -0.06 -0.55 8.46 7.65 1s1dA1 SER 186 HA -0.15 0.11 0.43 -0.75 4.49 4.12 1s1dA1 SER 186 HB2 -0.08 -0.16 0.15 -0.04 3.95 3.82 1s1dA1 SER 186 HB3 -0.10 0.08 0.00 -0.04 3.93 3.88 1s1dA1 VAL 187 H -0.17 0.18 0.24 -0.55 8.24 7.95 1s1dA1 VAL 187 HA -0.27 0.29 1.06 -0.75 4.13 4.46 1s1dA1 VAL 187 HB -0.22 -0.04 0.15 -0.04 2.12 1.97 1s1dA1 VAL 187 HG13 -0.57 -0.03 -0.15 -0.04 0.97 0.18 1s1dA1 VAL 187 HG23 -0.30 0.06 -0.10 -0.04 0.95 0.56 1s1dA1 ASP 188 H -0.29 0.68 0.33 -0.55 8.40 8.57 1s1dA1 ASP 188 HA -0.14 0.17 0.79 -0.75 4.63 4.70 1s1dA1 ASP 188 HB2 -0.15 0.03 0.09 -0.04 2.71 2.64 1s1dA1 ASP 188 HB3 -0.06 0.00 0.02 -0.04 2.70 2.62 1s1dA1 HIS 189 H 0.06 0.24 0.14 -0.55 8.41 8.31 1s1dA1 HIS 189 HA -0.06 0.23 0.94 -0.75 4.63 4.98 1s1dA1 HIS 189 HB2 -0.02 -0.00 0.10 -0.04 3.26 3.30 1s1dA1 HIS 189 HB3 -0.03 0.04 -0.07 -0.04 3.20 3.10 1s1dA1 HIS 189 HD2 -0.12 -0.01 -0.08 -0.04 6.97 6.72 1s1dA1 HIS 189 HE1 -0.24 -0.03 -0.03 -0.04 7.75 7.40 1s1dA1 GLU 190 H 0.09 0.82 0.33 -0.55 8.60 9.30 1s1dA1 GLU 190 HA 0.15 0.15 0.91 -0.75 4.29 4.74 1s1dA1 GLU 190 HB2 0.05 0.02 0.01 -0.04 2.09 2.13 1s1dA1 GLU 190 HB3 0.28 0.02 -0.10 -0.04 1.99 2.15 1s1dA1 GLU 190 HG2 0.10 0.03 -0.16 -0.04 2.34 2.26 1s1dA1 GLU 190 HG3 0.01 -0.00 -0.26 -0.04 2.34 2.05 1s1dA1 ASN 191 H -0.29 0.20 0.14 -0.55 8.53 8.04 1s1dA1 ASN 191 HA -1.61 0.09 0.70 -0.75 4.76 3.19 1s1dA1 ASN 191 HB2 -1.67 0.05 0.06 -0.04 2.88 1.28 1s1dA1 ASN 191 HB3 -0.49 0.04 0.22 -0.04 2.79 2.51 1s1dA1 ASN 191 HD21 -0.13 -0.00 -0.02 -0.04 7.03 6.83 1s1dA1 ASN 191 HD22 -0.18 0.05 -0.00 -0.04 7.74 7.57 1s1dA1 TRP 192 H -0.16 0.63 0.36 -0.55 7.97 8.25 1s1dA1 TRP 192 HA -0.38 0.14 0.76 -0.75 4.62 4.38 1s1dA1 TRP 192 HB2 -0.13 0.26 0.02 -0.04 3.23 3.33 1s1dA1 TRP 192 HB3 -0.74 -0.09 0.11 -0.04 3.23 2.47 1s1dA1 TRP 192 HD1 -0.24 -0.11 -0.70 -0.04 7.22 6.14 1s1dA1 TRP 192 HE1 -0.01 0.00 -0.17 -0.04 10.20 9.98 1s1dA1 TRP 192 HE3 -1.01 -0.00 -0.12 -0.04 7.59 6.42 1s1dA1 TRP 192 HZ2 0.03 0.00 -0.15 -0.04 7.44 7.28 1s1dA1 TRP 192 HZ3 -0.23 0.03 -0.17 -0.04 7.13 6.73 1s1dA1 TRP 192 HH2 -1.72 -0.01 -0.16 -0.04 7.19 5.26 1s1dA1 VAL 193 H -0.19 0.08 -0.21 -0.55 8.24 7.36 1s1dA1 VAL 193 HA 0.11 0.09 0.37 -0.75 4.13 3.95 1s1dA1 VAL 193 HB -0.10 -0.02 0.04 -0.04 2.12 2.00 1s1dA1 VAL 193 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 1s1dA1 VAL 193 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.86 1s1dA1 SER 194 H -0.15 0.13 -0.19 -0.55 8.46 7.70 1s1dA1 SER 194 HA -0.09 0.08 0.37 -0.75 4.49 4.10 1s1dA1 SER 194 HB2 -0.12 -0.02 0.06 -0.04 3.95 3.84 1s1dA1 SER 194 HB3 -0.21 0.03 0.03 -0.04 3.93 3.74 1s1dA1 ASN 195 H -0.45 0.06 -0.31 -0.55 8.53 7.28 1s1dA1 ASN 195 HA -0.60 0.10 0.33 -0.75 4.76 3.83 1s1dA1 ASN 195 HB2 -1.21 0.08 0.09 -0.04 2.88 1.80 1s1dA1 ASN 195 HB3 -2.38 0.01 -0.07 -0.04 2.79 0.31 1s1dA1 ASN 195 HD21 -1.49 0.03 -0.08 -0.04 7.03 5.44 1s1dA1 ASN 195 HD22 -3.49 -0.01 -0.07 -0.04 7.74 4.13 1s1dA1 TYR 196 H -0.21 0.66 -0.03 -0.55 8.29 8.17 1s1dA1 TYR 196 HA -0.14 0.03 0.47 -0.75 4.56 4.17 1s1dA1 TYR 196 HB2 0.00 -0.01 0.13 -0.04 3.06 3.13 1s1dA1 TYR 196 HB3 0.06 0.17 0.06 -0.04 2.98 3.23 1s1dA1 TYR 196 HD2 -0.05 -0.03 -0.09 -0.04 7.15 6.94 1s1dA1 TYR 196 HE2 -0.04 -0.00 -0.13 -0.04 6.85 6.64 1s1dA1 ASN 197 H 0.03 0.60 -0.09 -0.55 8.53 8.52 1s1dA1 ASN 197 HA 0.06 0.03 0.50 -0.75 4.76 4.59 1s1dA1 ASN 197 HB2 -0.02 0.09 0.16 -0.04 2.88 3.08 1s1dA1 ASN 197 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.73 1s1dA1 ASN 197 HD21 0.02 -0.08 -0.06 -0.04 7.03 6.87 1s1dA1 ASN 197 HD22 -0.00 -0.02 -0.06 -0.04 7.74 7.61 1s1dA1 ALA 198 H -0.06 0.52 -0.22 -0.55 8.40 8.09 1s1dA1 ALA 198 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 1s1dA1 ALA 198 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1s1dA1 LEU 199 H -0.02 0.45 -0.19 -0.55 8.37 8.07 1s1dA1 LEU 199 HA 0.03 0.01 0.37 -0.75 4.35 4.00 1s1dA1 LEU 199 HB2 0.05 0.13 0.14 -0.04 1.64 1.92 1s1dA1 LEU 199 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 1s1dA1 LEU 199 HG -0.07 0.14 -0.01 -0.04 1.64 1.66 1s1dA1 LEU 199 HD13 -0.83 -0.02 -0.11 -0.04 0.93 -0.07 1s1dA1 LEU 199 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.67 1s1dA1 ARG 200 H 0.07 0.52 -0.16 -0.55 8.46 8.34 1s1dA1 ARG 200 HA 0.05 -0.00 0.25 -0.75 4.34 3.88 1s1dA1 ARG 200 HB2 0.09 -0.02 0.08 -0.04 1.90 2.02 1s1dA1 ARG 200 HB3 0.06 0.07 0.16 -0.04 1.80 2.05 1s1dA1 ARG 200 HG2 0.03 0.23 -0.30 -0.04 1.67 1.59 1s1dA1 ARG 200 HG3 0.04 -0.11 -0.21 -0.04 1.67 1.35 1s1dA1 ARG 200 HD2 0.06 0.09 -0.48 -0.04 3.22 2.85 1s1dA1 ARG 200 HD3 0.08 -0.11 -0.08 -0.04 3.22 3.08 1s1dA1 ALA 201 H 0.03 0.58 -0.14 -0.55 8.40 8.32 1s1dA1 ALA 201 HA 0.02 0.13 0.35 -0.75 4.34 4.08 1s1dA1 ALA 201 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1s1dA1 ALA 202 H 0.02 0.55 -0.23 -0.55 8.40 8.20 1s1dA1 ALA 202 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1s1dA1 ALA 202 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1s1dA1 ALA 203 H 0.02 0.39 -0.49 -0.55 8.40 7.77 1s1dA1 ALA 203 HA 0.01 0.04 0.45 -0.75 4.34 4.08 1s1dA1 ALA 203 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1s1dA1 GLY 204 H 0.02 0.46 -0.52 -0.55 8.43 7.84 1s1dA1 GLY 204 HA2 0.01 0.00 0.25 -0.51 4.01 3.77 1s1dA1 GLY 204 HA3 0.02 0.02 0.50 -0.51 4.01 4.04 1s1dA1 ILE 205 H 0.01 0.41 -0.11 -0.55 8.25 8.02 1s1dA1 ILE 205 HA -0.00 0.11 0.85 -0.75 4.18 4.38 1s1dA1 ILE 205 HB 0.00 0.05 -0.10 -0.04 1.89 1.79 1s1dA1 ILE 205 HG12 -0.03 -0.04 -0.26 -0.04 1.49 1.11 1s1dA1 ILE 205 HG13 -0.01 0.08 -0.60 -0.04 1.21 0.64 1s1dA1 ILE 205 HG23 -0.02 -0.01 -0.35 -0.04 0.93 0.51 1s1dA1 ILE 205 HD13 -0.06 -0.00 -0.17 -0.04 0.88 0.61 1s1dA1 GLN 206 H 0.01 0.17 0.09 -0.55 8.47 8.19 1s1dA1 GLN 206 HA 0.02 0.19 0.84 -0.75 4.36 4.65 1s1dA1 GLN 206 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 1s1dA1 GLN 206 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1s1dA1 GLN 206 HG2 0.01 -0.01 -0.31 -0.04 2.40 2.05 1s1dA1 GLN 206 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.27 1s1dA1 GLN 206 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 1s1dA1 GLN 206 HE22 0.01 -0.01 0.02 -0.04 7.69 7.68 1s1dA1 PRO 207 HA 0.06 0.21 0.44 -0.51 4.44 4.63 1s1dA1 PRO 207 HB2 0.03 -0.01 -0.00 -0.04 2.28 2.26 1s1dA1 PRO 207 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1s1dA1 PRO 207 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1s1dA1 PRO 207 HG3 0.04 0.06 0.06 -0.04 2.03 2.14 1s1dA1 PRO 207 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1s1dA1 PRO 207 HD3 0.03 0.18 0.16 -0.04 3.65 3.98 1s1dA1 PRO 208 HA 0.06 0.03 0.32 -0.51 4.44 4.34 1s1dA1 PRO 208 HB2 0.07 -0.06 0.12 -0.04 2.28 2.36 1s1dA1 PRO 208 HB3 0.04 -0.00 0.11 -0.04 2.02 2.12 1s1dA1 PRO 208 HG2 0.05 -0.05 -0.04 -0.04 2.03 1.94 1s1dA1 PRO 208 HG3 0.03 -0.01 0.08 -0.04 2.03 2.09 1s1dA1 PRO 208 HD2 0.03 0.16 0.24 -0.04 3.68 4.07 1s1dA1 PRO 208 HD3 0.03 0.05 0.23 -0.04 3.65 3.91 1s1dA1 GLY 209 H 0.05 0.47 0.04 -0.55 8.43 8.44 1s1dA1 GLY 209 HA2 0.09 0.10 -0.07 -0.51 4.01 3.62 1s1dA1 GLY 209 HA3 0.01 0.09 0.18 -0.51 4.01 3.78 1s1dA1 TYR 210 H -0.27 0.44 0.23 -0.55 8.29 8.13 1s1dA1 TYR 210 HA 0.02 0.09 0.63 -0.75 4.56 4.54 1s1dA1 TYR 210 HB2 0.01 0.04 -0.05 -0.04 3.06 3.02 1s1dA1 TYR 210 HB3 0.03 0.06 -0.32 -0.04 2.98 2.71 1s1dA1 TYR 210 HD2 0.04 0.12 -0.45 -0.04 7.15 6.82 1s1dA1 TYR 210 HE2 0.08 0.06 -0.29 -0.04 6.85 6.66 1s1dA1 LEU 211 H 0.12 0.20 0.14 -0.55 8.37 8.28 1s1dA1 LEU 211 HA -0.08 0.30 0.85 -0.75 4.35 4.67 1s1dA1 LEU 211 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.56 1s1dA1 LEU 211 HB3 -0.30 0.03 -0.02 -0.04 1.64 1.31 1s1dA1 LEU 211 HG 0.00 -0.07 -0.18 -0.04 1.64 1.35 1s1dA1 LEU 211 HD13 0.07 0.01 -0.19 -0.04 0.93 0.78 1s1dA1 LEU 211 HD23 -0.06 0.02 0.04 -0.04 0.89 0.85 1s1dA1 ILE 212 H 0.04 0.57 0.20 -0.55 8.25 8.50 1s1dA1 ILE 212 HA 0.06 0.27 0.81 -0.75 4.18 4.56 1s1dA1 ILE 212 HB 0.17 -0.05 0.06 -0.04 1.89 2.02 1s1dA1 ILE 212 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 1s1dA1 ILE 212 HG13 0.23 0.00 -0.33 -0.04 1.21 1.07 1s1dA1 ILE 212 HG23 0.12 -0.02 -0.19 -0.04 0.93 0.80 1s1dA1 ILE 212 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.82 1s1dA1 HIS 213 H 0.19 0.78 0.24 -0.55 8.41 9.07 1s1dA1 HIS 213 HA 0.22 -0.01 0.89 -0.75 4.63 4.97 1s1dA1 HIS 213 HB2 0.32 0.13 -0.02 -0.04 3.26 3.65 1s1dA1 HIS 213 HB3 0.28 -0.04 -0.08 -0.04 3.20 3.31 1s1dA1 HIS 213 HD2 -0.03 0.12 -0.03 -0.04 6.97 6.98 1s1dA1 HIS 213 HE1 -0.02 0.00 -0.12 -0.04 7.75 7.56 1s1dA1 GLU 214 H 0.31 0.14 0.17 -0.55 8.60 8.68 1s1dA1 GLU 214 HA 0.40 0.16 0.56 -0.75 4.29 4.65 1s1dA1 GLU 214 HB2 0.22 -0.12 -0.00 -0.04 2.09 2.15 1s1dA1 GLU 214 HB3 0.25 0.12 0.19 -0.04 1.99 2.51 1s1dA1 GLU 214 HG2 0.23 0.32 0.42 -0.04 2.34 3.28 1s1dA1 GLU 214 HG3 0.19 -0.12 0.20 -0.04 2.34 2.57 1s1dA1 SER 215 H 0.29 0.09 0.01 -0.55 8.46 8.31 1s1dA1 SER 215 HA 0.26 0.16 0.75 -0.75 4.49 4.90 1s1dA1 SER 215 HB2 0.34 -0.09 -0.02 -0.04 3.95 4.14 1s1dA1 SER 215 HB3 0.33 0.20 -0.59 -0.04 3.93 3.83 1s1dA1 ALA 216 H -0.06 0.39 0.25 -0.55 8.40 8.43 1s1dA1 ALA 216 HA -0.19 0.31 0.69 -0.75 4.34 4.39 1s1dA1 ALA 216 HB3 -1.04 -0.01 -0.14 -0.04 1.41 0.18 1s1dA1 CYS 217 H -0.03 0.60 0.34 -0.55 8.50 8.87 1s1dA1 CYS 217 HA -0.03 0.13 0.83 -0.75 4.58 4.75 1s1dA1 CYS 217 HB2 -0.16 -0.03 0.02 -0.04 2.97 2.76 1s1dA1 CYS 217 HB3 -0.01 0.00 0.02 -0.04 2.97 2.94 1s1dA1 TRP 218 H 0.04 0.14 0.24 -0.55 7.97 7.84 1s1dA1 TRP 218 HA -0.56 0.22 1.01 -0.75 4.62 4.54 1s1dA1 TRP 218 HB2 -1.95 -0.01 -0.03 -0.04 3.23 1.20 1s1dA1 TRP 218 HB3 -0.57 0.17 0.12 -0.04 3.23 2.91 1s1dA1 TRP 218 HD1 -0.26 0.07 -0.01 -0.04 7.22 6.98 1s1dA1 TRP 218 HE1 -0.20 -0.06 -0.11 -0.04 10.20 9.79 1s1dA1 TRP 218 HE3 -2.00 -0.00 -0.27 -0.04 7.59 5.28 1s1dA1 TRP 218 HZ2 -0.17 0.01 -0.03 -0.04 7.44 7.21 1s1dA1 TRP 218 HZ3 -0.38 0.02 -0.32 -0.04 7.13 6.41 1s1dA1 TRP 218 HH2 -0.17 0.07 -0.12 -0.04 7.19 6.93 1s1dA1 SER 219 H -1.11 0.73 0.26 -0.55 8.46 7.79 1s1dA1 SER 219 HA -0.51 0.13 0.95 -0.75 4.49 4.31 1s1dA1 SER 219 HB2 -0.45 0.12 0.01 -0.04 3.95 3.59 1s1dA1 SER 219 HB3 -0.36 0.10 0.20 -0.04 3.93 3.83 1s1dA1 ASP 220 H -0.37 0.25 0.15 -0.55 8.40 7.89 1s1dA1 ASP 220 HA -0.10 0.12 0.59 -0.75 4.63 4.48 1s1dA1 ASP 220 HB2 -0.08 -0.01 0.19 -0.04 2.71 2.77 1s1dA1 ASP 220 HB3 -0.03 0.07 0.03 -0.04 2.70 2.73 1s1dA1 THR 221 H -0.32 0.03 -0.10 -0.55 8.28 7.34 1s1dA1 THR 221 HA -0.15 0.10 0.28 -0.75 4.39 3.86 1s1dA1 THR 221 HB -0.34 -0.04 0.00 -0.04 4.32 3.90 1s1dA1 THR 221 HG23 -0.17 0.01 -0.14 -0.04 1.22 0.87 1s1dA1 LEU 222 H -0.39 -0.05 -0.28 -0.55 8.37 7.11 1s1dA1 LEU 222 HA -0.16 0.22 0.60 -0.75 4.35 4.25 1s1dA1 LEU 222 HB2 -0.14 -0.06 -0.01 -0.04 1.64 1.39 1s1dA1 LEU 222 HB3 -0.06 0.05 0.02 -0.04 1.64 1.61 1s1dA1 LEU 222 HG -0.31 -0.17 -0.11 -0.04 1.64 1.01 1s1dA1 LEU 222 HD13 -0.16 0.04 -0.01 -0.04 0.93 0.75 1s1dA1 LEU 222 HD23 -0.11 0.05 -0.10 -0.04 0.89 0.68 1s1dA1 GLN 223 H -0.49 0.15 -0.37 -0.55 8.47 7.22 1s1dA1 GLN 223 HA -0.71 0.01 0.36 -0.75 4.36 3.27 1s1dA1 GLN 223 HB2 -0.10 0.14 -0.02 -0.04 2.15 2.13 1s1dA1 GLN 223 HB3 0.04 -0.09 0.23 -0.04 2.02 2.15 1s1dA1 GLN 223 HG2 -0.09 0.19 -0.12 -0.04 2.40 2.33 1s1dA1 GLN 223 HG3 -0.01 -0.04 -0.03 -0.04 2.39 2.27 1s1dA1 GLN 223 HE21 0.27 -0.14 0.08 -0.04 6.97 7.14 1s1dA1 GLN 223 HE22 0.02 0.46 0.19 -0.04 7.69 8.33 1s1dA1 ARG 224 H -0.95 0.14 0.01 -0.55 8.46 7.11 1s1dA1 ARG 224 HA -0.25 0.26 0.80 -0.75 4.34 4.39 1s1dA1 ARG 224 HB2 -0.75 -0.11 -0.18 -0.04 1.90 0.83 1s1dA1 ARG 224 HB3 -0.51 0.07 -0.01 -0.04 1.80 1.31 1s1dA1 ARG 224 HG2 -0.25 0.13 -0.65 -0.04 1.67 0.87 1s1dA1 ARG 224 HG3 -0.24 -0.05 -0.18 -0.04 1.67 1.16 1s1dA1 ARG 224 HD2 -0.17 0.09 -0.10 -0.04 3.22 3.00 1s1dA1 ARG 224 HD3 -0.13 0.01 -0.13 -0.04 3.22 2.93 1s1dA1 TRP 225 H 0.12 0.60 0.24 -0.55 7.97 8.38 1s1dA1 TRP 225 HA 0.07 0.11 0.92 -0.75 4.62 4.97 1s1dA1 TRP 225 HB2 -0.16 0.01 0.10 -0.04 3.23 3.14 1s1dA1 TRP 225 HB3 -0.18 0.05 -0.10 -0.04 3.23 2.96 1s1dA1 TRP 225 HD1 -0.15 0.08 -0.18 -0.04 7.22 6.92 1s1dA1 TRP 225 HE1 -0.07 0.03 -0.08 -0.04 10.20 10.04 1s1dA1 TRP 225 HE3 -0.21 0.11 -0.22 -0.04 7.59 7.23 1s1dA1 TRP 225 HZ2 -0.70 0.00 -0.15 -0.04 7.44 6.55 1s1dA1 TRP 225 HZ3 0.08 -0.01 -0.30 -0.04 7.13 6.86 1s1dA1 TRP 225 HH2 -0.34 -0.03 -0.23 -0.04 7.19 6.56 1s1dA1 PHE 226 H 0.20 0.68 0.39 -0.55 8.34 9.05 1s1dA1 PHE 226 HA 0.10 0.43 1.11 -0.75 4.62 5.50 1s1dA1 PHE 226 HB2 0.24 -0.08 0.06 -0.04 3.15 3.33 1s1dA1 PHE 226 HB3 0.10 0.04 -0.09 -0.04 3.06 3.06 1s1dA1 PHE 226 HD2 0.08 0.03 -0.18 -0.04 7.28 7.17 1s1dA1 PHE 226 HE2 -0.09 -0.05 -0.11 -0.04 7.38 7.09 1s1dA1 PHE 226 HZ -0.06 0.01 -0.09 -0.04 7.32 7.14 1s1dA1 PHE 227 H 0.30 0.65 0.34 -0.55 8.34 9.07 1s1dA1 PHE 227 HA 0.26 0.20 0.90 -0.75 4.62 5.23 1s1dA1 PHE 227 HB2 0.17 -0.03 0.03 -0.04 3.15 3.28 1s1dA1 PHE 227 HB3 0.28 0.03 -0.01 -0.04 3.06 3.31 1s1dA1 PHE 227 HD2 -0.10 0.11 -0.15 -0.04 7.28 7.10 1s1dA1 PHE 227 HE2 -0.21 -0.03 -0.20 -0.04 7.38 6.90 1s1dA1 PHE 227 HZ -0.08 -0.04 -0.17 -0.04 7.32 6.99 1s1dA1 LEU 228 H 0.25 0.21 -0.08 -0.55 8.37 8.20 1s1dA1 LEU 228 HA -0.09 0.44 0.85 -0.75 4.35 4.79 1s1dA1 LEU 228 HB2 -0.33 -0.11 0.02 -0.04 1.64 1.18 1s1dA1 LEU 228 HB3 -0.81 0.07 0.03 -0.04 1.64 0.90 1s1dA1 LEU 228 HG -1.25 -0.10 -0.31 -0.04 1.64 -0.07 1s1dA1 LEU 228 HD13 -1.16 -0.02 -0.17 -0.04 0.93 -0.46 1s1dA1 LEU 228 HD23 -0.57 0.06 -0.03 -0.04 0.89 0.31 1s1dA1 PRO 229 HA 0.14 -0.12 0.46 -0.51 4.44 4.41 1s1dA1 PRO 229 HB2 -0.02 0.10 -0.07 -0.04 2.28 2.25 1s1dA1 PRO 229 HB3 -0.30 -0.02 -0.01 -0.04 2.02 1.64 1s1dA1 PRO 229 HG2 0.05 -0.02 -0.02 -0.04 2.03 1.99 1s1dA1 PRO 229 HG3 0.04 0.02 -0.06 -0.04 2.03 1.98 1s1dA1 PRO 229 HD2 0.09 0.40 -0.00 -0.04 3.68 4.13 1s1dA1 PRO 229 HD3 0.25 0.01 -0.29 -0.04 3.65 3.57 1s1dA1 ARG 230 H 0.15 0.14 0.40 -0.55 8.46 8.60 1s1dA1 ARG 230 HA 0.21 0.01 0.64 -0.75 4.34 4.43 1s1dA1 ARG 230 HB2 0.20 0.05 0.14 -0.04 1.90 2.26 1s1dA1 ARG 230 HB3 0.15 -0.07 -0.01 -0.04 1.80 1.83 1s1dA1 ARG 230 HG2 0.12 -0.03 -0.19 -0.04 1.67 1.53 1s1dA1 ARG 230 HG3 0.15 0.03 -0.10 -0.04 1.67 1.71 1s1dA1 ARG 230 HD2 0.15 0.07 -0.03 -0.04 3.22 3.37 1s1dA1 ARG 230 HD3 0.14 -0.07 -0.10 -0.04 3.22 3.14 1s1dA1 ARG 231 H 0.07 0.29 0.12 -0.55 8.46 8.38 1s1dA1 ARG 231 HA 0.05 0.46 0.80 -0.75 4.34 4.90 1s1dA1 ARG 231 HB2 0.23 -0.19 -0.07 -0.04 1.90 1.83 1s1dA1 ARG 231 HB3 0.15 0.05 -0.07 -0.04 1.80 1.89 1s1dA1 ARG 231 HG2 0.14 -0.13 -0.49 -0.04 1.67 1.15 1s1dA1 ARG 231 HG3 0.20 -0.09 -0.16 -0.04 1.67 1.58 1s1dA1 ARG 231 HD2 0.10 -0.00 -0.16 -0.04 3.22 3.12 1s1dA1 ARG 231 HD3 0.08 0.29 -0.28 -0.04 3.22 3.28 1s1dA1 ALA 232 H -0.06 0.80 0.21 -0.55 8.40 8.81 1s1dA1 ALA 232 HA -0.23 0.20 0.81 -0.75 4.34 4.37 1s1dA1 ALA 232 HB3 -0.06 -0.00 -0.02 -0.04 1.41 1.29 1s1dA1 SER 233 H -0.50 0.64 0.28 -0.55 8.46 8.34 1s1dA1 SER 233 HA -0.17 0.13 0.77 -0.75 4.49 4.46 1s1dA1 SER 233 HB2 -0.38 0.05 -0.16 -0.04 3.95 3.41 1s1dA1 SER 233 HB3 -0.79 0.06 0.02 -0.04 3.93 3.18 1s1dA1 GLN 234 H -0.07 0.17 0.14 -0.55 8.47 8.16 1s1dA1 GLN 234 HA -0.04 0.18 0.85 -0.75 4.36 4.59 1s1dA1 GLN 234 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.13 1s1dA1 GLN 234 HB3 -0.01 0.01 0.15 -0.04 2.02 2.12 1s1dA1 GLN 234 HG2 -0.04 -0.04 -0.02 -0.04 2.40 2.26 1s1dA1 GLN 234 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.36 1s1dA1 GLN 234 HE21 -0.00 0.47 0.01 -0.04 6.97 7.41 1s1dA1 GLN 234 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.52 1s1dA1 GLU 235 H -0.02 0.02 -0.15 -0.55 8.60 7.90 1s1dA1 GLU 235 HA 0.03 0.15 0.66 -0.75 4.29 4.37 1s1dA1 GLU 235 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 1s1dA1 GLU 235 HB3 0.03 0.10 -0.08 -0.04 1.99 2.00 1s1dA1 GLU 235 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 1s1dA1 GLU 235 HG3 0.01 0.02 -0.03 -0.04 2.34 2.29 1s1dA1 ARG 236 H 0.06 0.05 0.01 -0.55 8.46 8.01 1s1dA1 ARG 236 HA 0.13 0.26 0.35 -0.75 4.34 4.32 1s1dA1 ARG 236 HB2 0.04 -0.05 0.10 -0.04 1.90 1.95 1s1dA1 ARG 236 HB3 0.02 -0.05 -0.06 -0.04 1.80 1.67 1s1dA1 ARG 236 HG2 0.02 0.15 -0.08 -0.04 1.67 1.72 1s1dA1 ARG 236 HG3 0.04 0.01 0.12 -0.04 1.67 1.80 1s1dA1 ARG 236 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 1s1dA1 ARG 236 HD3 0.00 0.07 0.02 -0.04 3.22 3.28 1s1dA1 TYR 237 H 0.11 0.15 0.10 -0.55 8.29 8.09 1s1dA1 TYR 237 HA -0.09 0.08 0.45 -0.75 4.56 4.25 1s1dA1 TYR 237 HB2 -0.82 0.08 0.00 -0.04 3.06 2.28 1s1dA1 TYR 237 HB3 -0.30 -0.07 0.03 -0.04 2.98 2.59 1s1dA1 TYR 237 HD2 -0.59 -0.01 -0.25 -0.04 7.15 6.27 1s1dA1 TYR 237 HE2 -0.20 -0.02 -0.15 -0.04 6.85 6.44 1s1dA1 SER 238 H -0.54 0.28 0.15 -0.55 8.46 7.81 1s1dA1 SER 238 HA -0.41 0.27 0.38 -0.75 4.49 3.97 1s1dA1 SER 238 HB2 -0.15 0.05 0.19 -0.04 3.95 4.00 1s1dA1 SER 238 HB3 -0.16 0.13 -0.10 -0.04 3.93 3.77 1s1dA1 GLU 239 H -0.31 0.65 0.25 -0.55 8.60 8.63 1s1dA1 GLU 239 HA -0.28 0.10 0.37 -0.75 4.29 3.72 1s1dA1 GLU 239 HB2 -0.02 0.00 0.21 -0.04 2.09 2.24 1s1dA1 GLU 239 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.98 1s1dA1 GLU 239 HG2 -0.00 0.03 -0.04 -0.04 2.34 2.29 1s1dA1 GLU 239 HG3 0.07 0.03 0.05 -0.04 2.34 2.44 1s1dA1 LYS 240 H -0.14 0.08 -0.11 -0.55 8.42 7.70 1s1dA1 LYS 240 HA -0.05 0.09 0.44 -0.75 4.32 4.05 1s1dA1 LYS 240 HB2 -0.06 -0.02 0.11 -0.04 1.87 1.85 1s1dA1 LYS 240 HB3 -0.07 -0.00 0.06 -0.04 1.79 1.73 1s1dA1 LYS 240 HG2 -0.03 0.04 -0.04 -0.04 1.46 1.39 1s1dA1 LYS 240 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1s1dA1 LYS 240 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.60 1s1dA1 LYS 240 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.58 1s1dA1 LYS 240 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1s1dA1 LYS 240 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1s1dA1 ASP 241 H -0.13 0.06 -0.16 -0.55 8.40 7.62 1s1dA1 ASP 241 HA -0.04 0.06 0.28 -0.75 4.63 4.18 1s1dA1 ASP 241 HB2 -0.09 0.06 0.06 -0.04 2.71 2.69 1s1dA1 ASP 241 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 1s1dA1 ASP 242 H -0.17 0.43 -0.27 -0.55 8.40 7.85 1s1dA1 ASP 242 HA 0.08 0.03 0.21 -0.75 4.63 4.20 1s1dA1 ASP 242 HB2 -0.21 0.02 0.04 -0.04 2.71 2.51 1s1dA1 ASP 242 HB3 -0.01 0.10 0.03 -0.04 2.70 2.78 1s1dA1 GLU 243 H -0.01 0.31 -0.38 -0.55 8.60 7.98 1s1dA1 GLU 243 HA 0.04 0.04 0.41 -0.75 4.29 4.03 1s1dA1 GLU 243 HB2 0.00 0.10 0.21 -0.04 2.09 2.36 1s1dA1 GLU 243 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 1s1dA1 GLU 243 HG2 0.03 0.05 0.32 -0.04 2.34 2.71 1s1dA1 GLU 243 HG3 0.03 -0.02 0.23 -0.04 2.34 2.54 1s1dA1 ARG 244 H 0.01 0.48 -0.33 -0.55 8.46 8.06 1s1dA1 ARG 244 HA 0.01 0.31 0.76 -0.75 4.34 4.67 1s1dA1 ARG 244 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 1s1dA1 ARG 244 HB3 -0.01 -0.08 0.13 -0.04 1.80 1.81 1s1dA1 ARG 244 HG2 0.01 0.05 -0.25 -0.04 1.67 1.44 1s1dA1 ARG 244 HG3 0.00 -0.02 -0.15 -0.04 1.67 1.46 1s1dA1 ARG 244 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1s1dA1 ARG 244 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.11 1s1dA1 LYS 245 H 0.04 0.52 -0.14 -0.55 8.42 8.29 1s1dA1 LYS 245 HA -0.01 0.18 0.98 -0.75 4.32 4.71 1s1dA1 LYS 245 HB2 0.09 0.02 0.11 -0.04 1.87 2.04 1s1dA1 LYS 245 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 1s1dA1 LYS 245 HG2 0.02 0.12 -0.27 -0.04 1.46 1.29 1s1dA1 LYS 245 HG3 0.08 -0.13 -0.18 -0.04 1.46 1.19 1s1dA1 LYS 245 HD2 -0.06 0.03 0.10 -0.04 1.69 1.72 1s1dA1 LYS 245 HD3 -0.02 0.16 0.02 -0.04 1.68 1.80 1s1dA1 LYS 245 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 1s1dA1 LYS 245 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.81 1s1dA1 GLY 246 H 0.02 0.49 -0.12 -0.55 8.43 8.27 1s1dA1 GLY 246 HA2 0.03 0.18 0.58 -0.51 4.01 4.29 1s1dA1 GLY 246 HA3 -0.00 0.20 0.23 -0.51 4.01 3.93 1s1dA1 ALA 247 H 0.02 0.26 0.29 -0.55 8.40 8.42 1s1dA1 ALA 247 HA 0.02 0.13 0.86 -0.75 4.34 4.60 1s1dA1 ALA 247 HB3 0.06 0.03 -0.13 -0.04 1.41 1.33 1s1dA1 ASN 248 H 0.08 0.11 0.07 -0.55 8.53 8.25 1s1dA1 ASN 248 HA 0.22 0.26 0.69 -0.75 4.76 5.18 1s1dA1 ASN 248 HB2 0.09 0.29 -0.14 -0.04 2.88 3.08 1s1dA1 ASN 248 HB3 0.04 -0.00 -0.54 -0.04 2.79 2.25 1s1dA1 ASN 248 HD21 0.10 -0.08 -0.04 -0.04 7.03 6.96 1s1dA1 ASN 248 HD22 0.07 0.53 0.00 -0.04 7.74 8.30 1s1dA1 LEU 249 H 0.10 0.12 -0.07 -0.55 8.37 7.98 1s1dA1 LEU 249 HA -0.15 0.27 0.75 -0.75 4.35 4.46 1s1dA1 LEU 249 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1s1dA1 LEU 249 HB3 -0.05 0.04 -0.06 -0.04 1.64 1.53 1s1dA1 LEU 249 HG 0.02 -0.14 -0.01 -0.04 1.64 1.47 1s1dA1 LEU 249 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1s1dA1 LEU 249 HD23 -0.13 0.02 -0.09 -0.04 0.89 0.65 1s1dA1 LEU 250 H -0.12 0.69 0.27 -0.55 8.37 8.67 1s1dA1 LEU 250 HA -0.05 0.29 0.82 -0.75 4.35 4.65 1s1dA1 LEU 250 HB2 -0.11 0.01 -0.09 -0.04 1.64 1.41 1s1dA1 LEU 250 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.48 1s1dA1 LEU 250 HG 0.17 -0.02 -0.32 -0.04 1.64 1.43 1s1dA1 LEU 250 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 1s1dA1 LEU 250 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 1s1dA1 LEU 251 H 0.14 0.61 0.27 -0.55 8.37 8.84 1s1dA1 LEU 251 HA 0.05 0.33 1.13 -0.75 4.35 5.10 1s1dA1 LEU 251 HB2 0.26 -0.08 0.07 -0.04 1.64 1.86 1s1dA1 LEU 251 HB3 0.12 -0.00 -0.05 -0.04 1.64 1.66 1s1dA1 LEU 251 HG 0.03 0.05 -0.20 -0.04 1.64 1.49 1s1dA1 LEU 251 HD13 0.11 -0.02 -0.21 -0.04 0.93 0.77 1s1dA1 LEU 251 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.79 1s1dA1 SER 252 H -0.02 0.73 0.36 -0.55 8.46 8.99 1s1dA1 SER 252 HA -0.43 0.38 1.06 -0.75 4.49 4.75 1s1dA1 SER 252 HB2 -0.53 -0.01 -0.03 -0.04 3.95 3.35 1s1dA1 SER 252 HB3 -0.11 0.03 0.13 -0.04 3.93 3.94 1s1dA1 ALA 253 H -0.18 0.68 0.33 -0.55 8.40 8.69 1s1dA1 ALA 253 HA -0.15 0.33 1.24 -0.75 4.34 5.00 1s1dA1 ALA 253 HB3 -0.43 -0.03 -0.02 -0.04 1.41 0.89 1s1dA1 SER 254 H -0.14 0.56 0.33 -0.55 8.46 8.67 1s1dA1 SER 254 HA -0.04 0.31 0.73 -0.75 4.49 4.73 1s1dA1 SER 254 HB2 -0.01 0.04 0.18 -0.04 3.95 4.11 1s1dA1 SER 254 HB3 -0.05 0.13 0.20 -0.04 3.93 4.17 1s1dA1 PRO 255 HA 0.33 0.10 0.32 -0.51 4.44 4.67 1s1dA1 PRO 255 HB2 0.06 0.02 -0.04 -0.04 2.28 2.29 1s1dA1 PRO 255 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1s1dA1 PRO 255 HG2 0.11 0.01 0.08 -0.04 2.03 2.20 1s1dA1 PRO 255 HG3 0.38 0.08 0.06 -0.04 2.03 2.50 1s1dA1 PRO 255 HD2 0.07 0.04 0.26 -0.04 3.68 4.01 1s1dA1 PRO 255 HD3 0.16 0.50 0.30 -0.04 3.65 4.56 1s1dA1 ASP 256 H 0.03 0.06 -0.30 -0.55 8.40 7.63 1s1dA1 ASP 256 HA 0.09 0.28 0.90 -0.75 4.63 5.15 1s1dA1 ASP 256 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 1s1dA1 ASP 256 HB3 0.03 0.02 0.00 -0.04 2.70 2.71 1s1dA1 PHE 257 H -0.15 0.55 -0.39 -0.55 8.34 7.80 1s1dA1 PHE 257 HA -0.07 0.08 0.21 -0.75 4.62 4.09 1s1dA1 PHE 257 HB2 -0.25 0.11 -0.22 -0.04 3.15 2.75 1s1dA1 PHE 257 HB3 -0.20 0.01 0.12 -0.04 3.06 2.95 1s1dA1 PHE 257 HD2 -0.32 0.02 -0.24 -0.04 7.28 6.70 1s1dA1 PHE 257 HE2 -0.72 0.02 -0.13 -0.04 7.38 6.51 1s1dA1 PHE 257 HZ -1.02 -0.03 -0.14 -0.04 7.32 6.09 1s1dA1 GLY 258 H 0.00 -0.05 -0.41 -0.55 8.43 7.42 1s1dA1 GLY 258 HA2 0.01 0.17 0.48 -0.51 4.01 4.16 1s1dA1 GLY 258 HA3 0.00 -0.01 0.21 -0.51 4.01 3.70 1s1dA1 ASP 259 H -0.04 -0.02 -0.16 -0.55 8.40 7.63 1s1dA1 ASP 259 HA -0.02 0.24 0.88 -0.75 4.63 4.97 1s1dA1 ASP 259 HB2 -0.02 0.03 -0.12 -0.04 2.71 2.56 1s1dA1 ASP 259 HB3 -0.04 -0.12 0.12 -0.04 2.70 2.61 1s1dA1 ILE 260 H -0.02 0.28 0.10 -0.55 8.25 8.06 1s1dA1 ILE 260 HA -0.05 0.34 1.11 -0.75 4.18 4.82 1s1dA1 ILE 260 HB 0.00 0.02 0.02 -0.04 1.89 1.90 1s1dA1 ILE 260 HG12 -0.03 -0.02 -0.20 -0.04 1.49 1.20 1s1dA1 ILE 260 HG13 -0.01 -0.18 -0.69 -0.04 1.21 0.29 1s1dA1 ILE 260 HG23 0.01 0.01 -0.21 -0.04 0.93 0.71 1s1dA1 ILE 260 HD13 0.08 0.03 -0.28 -0.04 0.88 0.67 1s1dA1 ALA 261 H -0.04 0.71 0.37 -0.55 8.40 8.89 1s1dA1 ALA 261 HA -0.01 0.16 0.98 -0.75 4.34 4.71 1s1dA1 ALA 261 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.39 1s1dA1 VAL 262 H 0.00 0.21 0.19 -0.55 8.24 8.09 1s1dA1 VAL 262 HA -0.02 0.29 1.12 -0.75 4.13 4.76 1s1dA1 VAL 262 HB -0.00 0.00 0.10 -0.04 2.12 2.17 1s1dA1 VAL 262 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.71 1s1dA1 VAL 262 HG23 0.00 -0.00 -0.37 -0.04 0.95 0.54 1s1dA1 SER 263 H -0.08 0.73 0.40 -0.55 8.46 8.97 1s1dA1 SER 263 HA 0.01 0.13 0.73 -0.75 4.49 4.61 1s1dA1 SER 263 HB2 0.05 -0.01 0.16 -0.04 3.95 4.10 1s1dA1 SER 263 HB3 0.03 -0.01 -0.11 -0.04 3.93 3.80 1s1dA1 HIS 264 H 0.13 0.20 0.19 -0.55 8.41 8.39 1s1dA1 HIS 264 HA 0.01 0.36 1.08 -0.75 4.63 5.33 1s1dA1 HIS 264 HB2 0.01 -0.07 0.08 -0.04 3.26 3.24 1s1dA1 HIS 264 HB3 0.01 0.11 0.00 -0.04 3.20 3.27 1s1dA1 HIS 264 HD2 0.01 -0.02 -0.12 -0.04 6.97 6.79 1s1dA1 HIS 264 HE1 0.01 0.02 -0.12 -0.04 7.75 7.62 1s1dA1 VAL 265 H 0.04 0.71 0.16 -0.55 8.24 8.59 1s1dA1 VAL 265 HA -0.04 0.07 0.86 -0.75 4.13 4.26 1s1dA1 VAL 265 HB -0.93 -0.06 -0.11 -0.04 2.12 0.97 1s1dA1 VAL 265 HG13 -0.17 -0.03 -0.28 -0.04 0.97 0.46 1s1dA1 VAL 265 HG23 -0.19 0.01 -0.18 -0.04 0.95 0.56 1s1dA1 GLY 266 H 0.17 0.13 0.09 -0.55 8.43 8.27 1s1dA1 GLY 266 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1s1dA1 GLY 266 HA3 0.07 0.07 0.42 -0.51 4.01 4.06 1s1dA1 ALA 267 H -0.11 0.05 0.12 -0.55 8.40 7.91 1s1dA1 ALA 267 HA -0.03 0.10 0.58 -0.75 4.34 4.23 1s1dA1 ALA 267 HB3 -0.09 0.00 0.01 -0.04 1.41 1.29 1s1dA1 VAL 268 H -0.03 0.08 0.08 -0.55 8.24 7.82 1s1dA1 VAL 268 HA -0.04 0.15 0.40 -0.75 4.13 3.88 1s1dA1 VAL 268 HB -0.04 -0.08 0.10 -0.04 2.12 2.06 1s1dA1 VAL 268 HG13 -0.04 0.04 -0.28 -0.04 0.97 0.65 1s1dA1 VAL 268 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 1s1dA1 VAL 269 H -0.11 0.36 -0.04 -0.55 8.24 7.90 1s1dA1 VAL 269 HA -0.17 0.14 0.72 -0.75 4.13 4.06 1s1dA1 VAL 269 HB -0.26 0.08 0.16 -0.04 2.12 2.06 1s1dA1 VAL 269 HG13 -0.77 -0.05 -0.05 -0.04 0.97 0.05 1s1dA1 VAL 269 HG23 -0.22 0.04 -0.16 -0.04 0.95 0.56 1s1dA1 PRO 270 HA -0.03 0.19 0.19 -0.51 4.44 4.28 1s1dA1 PRO 270 HB2 -0.03 -0.07 0.09 -0.04 2.28 2.23 1s1dA1 PRO 270 HB3 -0.03 0.28 0.18 -0.04 2.02 2.42 1s1dA1 PRO 270 HG2 -0.05 -0.02 0.07 -0.04 2.03 2.00 1s1dA1 PRO 270 HG3 -0.05 0.08 0.03 -0.04 2.03 2.05 1s1dA1 PRO 270 HD2 -0.10 0.03 0.13 -0.04 3.68 3.70 1s1dA1 PRO 270 HD3 -0.09 0.27 0.01 -0.04 3.65 3.80 1s1dA1 THR 271 H -0.05 0.01 -0.23 -0.55 8.28 7.46 1s1dA1 THR 271 HA 0.05 0.47 0.96 -0.75 4.39 5.12 1s1dA1 THR 271 HB 0.10 -0.05 0.14 -0.04 4.32 4.47 1s1dA1 THR 271 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 1s1dA1 HIS 272 H 0.03 0.43 -0.21 -0.55 8.41 8.11 1s1dA1 HIS 272 HA 0.00 0.31 1.06 -0.75 4.63 5.24 1s1dA1 HIS 272 HB2 -0.17 0.01 0.08 -0.04 3.26 3.13 1s1dA1 HIS 272 HB3 -0.15 -0.03 -0.11 -0.04 3.20 2.87 1s1dA1 HIS 272 HD2 -0.03 -0.03 -0.62 -0.04 6.97 6.25 1s1dA1 HIS 272 HE1 -0.79 -0.02 -0.13 -0.04 7.75 6.77 1s1dA1 GLY 273 H 0.07 0.61 0.36 -0.55 8.43 8.92 1s1dA1 GLY 273 HA2 -0.03 0.16 1.16 -0.51 4.01 4.80 1s1dA1 GLY 273 HA3 0.07 0.13 0.42 -0.51 4.01 4.12 1s1dA1 PHE 274 H 0.07 0.26 0.23 -0.55 8.34 8.34 1s1dA1 PHE 274 HA 0.16 0.12 0.64 -0.75 4.62 4.79 1s1dA1 PHE 274 HB2 0.12 0.20 -0.02 -0.04 3.15 3.42 1s1dA1 PHE 274 HB3 0.17 -0.09 -0.04 -0.04 3.06 3.06 1s1dA1 PHE 274 HD2 0.12 0.13 -0.08 -0.04 7.28 7.41 1s1dA1 PHE 274 HE2 0.15 -0.04 -0.17 -0.04 7.38 7.28 1s1dA1 PHE 274 HZ -0.09 -0.01 -0.14 -0.04 7.32 7.04 1s1dA1 SER 275 H 0.34 0.54 0.39 -0.55 8.46 9.18 1s1dA1 SER 275 HA 0.24 0.18 1.01 -0.75 4.49 5.16 1s1dA1 SER 275 HB2 0.16 -0.01 0.15 -0.04 3.95 4.21 1s1dA1 SER 275 HB3 0.17 -0.05 -0.01 -0.04 3.93 4.00 1s1dA1 SER 276 H 0.33 0.26 0.29 -0.55 8.46 8.80 1s1dA1 SER 276 HA 0.22 0.12 0.55 -0.75 4.49 4.63 1s1dA1 SER 276 HB2 0.17 0.56 -0.20 -0.04 3.95 4.44 1s1dA1 SER 276 HB3 0.17 -0.15 -0.23 -0.04 3.93 3.67 1s1dA1 PHE 277 H -0.04 0.35 0.30 -0.55 8.34 8.40 1s1dA1 PHE 277 HA -0.02 0.16 0.53 -0.75 4.62 4.54 1s1dA1 PHE 277 HB2 -0.19 0.08 0.06 -0.04 3.15 3.06 1s1dA1 PHE 277 HB3 -0.06 0.07 -0.05 -0.04 3.06 2.97 1s1dA1 PHE 277 HD2 -0.27 -0.01 -0.32 -0.04 7.28 6.63 1s1dA1 PHE 277 HE2 -0.39 -0.03 -0.34 -0.04 7.38 6.58 1s1dA1 PHE 277 HZ -0.08 0.06 -0.41 -0.04 7.32 6.85 1s1dA1 LYS 278 H 0.03 0.70 0.35 -0.55 8.42 8.96 1s1dA1 LYS 278 HA -0.26 0.10 0.76 -0.75 4.32 4.17 1s1dA1 LYS 278 HB2 0.20 -0.06 -0.02 -0.04 1.87 1.94 1s1dA1 LYS 278 HB3 0.27 0.08 0.08 -0.04 1.79 2.19 1s1dA1 LYS 278 HG2 0.00 0.03 -0.26 -0.04 1.46 1.19 1s1dA1 LYS 278 HG3 0.12 -0.15 0.04 -0.04 1.46 1.44 1s1dA1 LYS 278 HD2 0.07 -0.12 0.25 -0.04 1.69 1.85 1s1dA1 LYS 278 HD3 -0.13 0.20 0.40 -0.04 1.68 2.10 1s1dA1 LYS 278 HE2 0.12 -0.16 0.29 -0.04 2.99 3.20 1s1dA1 LYS 278 HE3 0.07 -0.10 0.28 -0.04 2.99 3.20 1s1dA1 PHE 279 H -0.11 0.10 0.13 -0.55 8.34 7.91 1s1dA1 PHE 279 HA -0.09 0.20 0.84 -0.75 4.62 4.81 1s1dA1 PHE 279 HB2 -0.13 -0.05 0.11 -0.04 3.15 3.04 1s1dA1 PHE 279 HB3 -0.16 -0.01 -0.01 -0.04 3.06 2.84 1s1dA1 PHE 279 HD2 -0.20 0.03 -0.11 -0.04 7.28 6.96 1s1dA1 PHE 279 HE2 -0.37 0.05 -0.18 -0.04 7.38 6.84 1s1dA1 PHE 279 HZ -1.90 0.04 -0.12 -0.04 7.32 5.30 1s1dA1 ILE 280 H 0.00 0.60 0.22 -0.55 8.25 8.52 1s1dA1 ILE 280 HA -0.62 0.11 0.57 -0.75 4.18 3.49 1s1dA1 ILE 280 HB -0.09 -0.06 0.01 -0.04 1.89 1.70 1s1dA1 ILE 280 HG12 0.16 0.01 -0.14 -0.04 1.49 1.48 1s1dA1 ILE 280 HG13 -0.02 -0.02 -0.32 -0.04 1.21 0.80 1s1dA1 ILE 280 HG23 -0.22 0.06 -0.13 -0.04 0.93 0.60 1s1dA1 ILE 280 HD13 0.02 0.00 -0.22 -0.04 0.88 0.64 1s1dA1 PRO 281 HA -0.18 -0.06 0.44 -0.51 4.44 4.13 1s1dA1 PRO 281 HB2 -0.33 0.05 -0.01 -0.04 2.28 1.94 1s1dA1 PRO 281 HB3 -0.19 0.05 0.12 -0.04 2.02 1.96 1s1dA1 PRO 281 HG2 -1.18 0.05 0.10 -0.04 2.03 0.97 1s1dA1 PRO 281 HG3 -0.62 0.05 0.11 -0.04 2.03 1.53 1s1dA1 PRO 281 HD2 -1.93 0.08 0.16 -0.04 3.68 1.96 1s1dA1 PRO 281 HD3 -2.13 0.21 0.28 -0.04 3.65 1.97 1s1dA1 ASN 282 H -0.07 0.08 0.20 -0.55 8.53 8.19 1s1dA1 ASN 282 HA -0.04 -0.04 0.38 -0.75 4.76 4.30 1s1dA1 ASN 282 HB2 0.07 0.19 -0.09 -0.04 2.88 3.01 1s1dA1 ASN 282 HB3 0.01 0.01 0.17 -0.04 2.79 2.94 1s1dA1 ASN 282 HD21 0.08 0.06 -0.03 -0.04 7.03 7.10 1s1dA1 ASN 282 HD22 0.21 0.07 -0.22 -0.04 7.74 7.76 1s1dA1 THR 283 H -0.09 0.03 -0.11 -0.55 8.28 7.56 1s1dA1 THR 283 HA -0.04 0.32 0.79 -0.75 4.39 4.70 1s1dA1 THR 283 HB -0.04 -0.00 0.15 -0.04 4.32 4.39 1s1dA1 THR 283 HG23 -0.05 0.09 -0.25 -0.04 1.22 0.97 1s1dA1 ASP 284 H -0.09 0.06 0.02 -0.55 8.40 7.84 1s1dA1 ASP 284 HA -0.13 0.01 0.30 -0.75 4.63 4.06 1s1dA1 ASP 284 HB2 -0.08 0.21 0.08 -0.04 2.71 2.87 1s1dA1 ASP 284 HB3 -0.10 0.03 0.16 -0.04 2.70 2.75 1s1dA1 ASP 285 H -0.22 -0.02 -0.15 -0.55 8.40 7.46 1s1dA1 ASP 285 HA -0.35 0.04 0.22 -0.75 4.63 3.79 1s1dA1 ASP 285 HB2 -0.66 0.12 -0.04 -0.04 2.71 2.09 1s1dA1 ASP 285 HB3 -1.95 0.05 0.17 -0.04 2.70 0.92 1s1dA1 GLN 286 H -0.10 0.26 -0.36 -0.55 8.47 7.72 1s1dA1 GLN 286 HA -0.06 0.18 0.88 -0.75 4.36 4.61 1s1dA1 GLN 286 HB2 -0.04 0.15 0.09 -0.04 2.15 2.30 1s1dA1 GLN 286 HB3 -0.03 -0.13 0.14 -0.04 2.02 1.96 1s1dA1 GLN 286 HG2 -0.09 0.14 -0.09 -0.04 2.40 2.32 1s1dA1 GLN 286 HG3 -0.04 -0.04 0.02 -0.04 2.39 2.28 1s1dA1 GLN 286 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 1s1dA1 GLN 286 HE22 -0.01 -0.09 0.09 -0.04 7.69 7.63 1s1dA1 ILE 287 H 0.01 0.07 -0.01 -0.55 8.25 7.77 1s1dA1 ILE 287 HA -0.07 0.26 0.96 -0.75 4.18 4.57 1s1dA1 ILE 287 HB -0.04 -0.05 -0.01 -0.04 1.89 1.75 1s1dA1 ILE 287 HG12 -0.02 0.06 -0.17 -0.04 1.49 1.32 1s1dA1 ILE 287 HG13 -0.02 -0.14 -0.38 -0.04 1.21 0.62 1s1dA1 ILE 287 HG23 -0.07 0.02 -0.24 -0.04 0.93 0.59 1s1dA1 ILE 287 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 1s1dA1 ILE 288 H -0.34 0.81 0.28 -0.55 8.25 8.45 1s1dA1 ILE 288 HA -0.22 0.15 0.90 -0.75 4.18 4.26 1s1dA1 ILE 288 HB -0.92 0.08 -0.03 -0.04 1.89 0.99 1s1dA1 ILE 288 HG12 -0.73 -0.03 -0.29 -0.04 1.49 0.40 1s1dA1 ILE 288 HG13 -0.24 -0.09 -0.50 -0.04 1.21 0.33 1s1dA1 ILE 288 HG23 -0.47 -0.01 -0.36 -0.04 0.93 0.05 1s1dA1 ILE 288 HD13 -0.39 0.02 -0.24 -0.04 0.88 0.23 1s1dA1 VAL 289 H -0.05 0.53 0.28 -0.55 8.24 8.44 1s1dA1 VAL 289 HA -0.14 0.25 1.05 -0.75 4.13 4.53 1s1dA1 VAL 289 HB 0.06 -0.04 0.03 -0.04 2.12 2.12 1s1dA1 VAL 289 HG13 0.05 -0.00 -0.06 -0.04 0.97 0.91 1s1dA1 VAL 289 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 1s1dA1 ALA 290 H 0.05 0.68 0.31 -0.55 8.40 8.90 1s1dA1 ALA 290 HA 0.19 0.15 1.05 -0.75 4.34 4.98 1s1dA1 ALA 290 HB3 0.32 0.01 -0.11 -0.04 1.41 1.59 1s1dA1 LEU 291 H 0.30 0.67 0.37 -0.55 8.37 9.16 1s1dA1 LEU 291 HA 0.25 0.35 1.15 -0.75 4.35 5.35 1s1dA1 LEU 291 HB2 0.23 -0.09 0.05 -0.04 1.64 1.78 1s1dA1 LEU 291 HB3 0.20 0.10 0.03 -0.04 1.64 1.93 1s1dA1 LEU 291 HG 0.16 -0.08 -0.24 -0.04 1.64 1.44 1s1dA1 LEU 291 HD13 0.14 -0.00 -0.36 -0.04 0.93 0.67 1s1dA1 LEU 291 HD23 0.16 0.02 -0.15 -0.04 0.89 0.88 1s1dA1 LYS 292 H 0.25 0.48 0.30 -0.55 8.42 8.90 1s1dA1 LYS 292 HA 0.16 0.22 0.83 -0.75 4.32 4.78 1s1dA1 LYS 292 HB2 0.09 -0.10 -0.06 -0.04 1.87 1.76 1s1dA1 LYS 292 HB3 0.01 0.05 -0.17 -0.04 1.79 1.64 1s1dA1 LYS 292 HG2 -0.48 0.03 -0.33 -0.04 1.46 0.64 1s1dA1 LYS 292 HG3 -0.12 -0.07 -0.37 -0.04 1.46 0.86 1s1dA1 LYS 292 HD2 -0.13 -0.09 -0.18 -0.04 1.69 1.26 1s1dA1 LYS 292 HD3 -0.25 0.10 -0.36 -0.04 1.68 1.13 1s1dA1 LYS 292 HE2 -1.97 0.05 -0.08 -0.04 2.99 0.95 1s1dA1 LYS 292 HE3 -0.57 -0.09 -0.16 -0.04 2.99 2.14 1s1dA1 SER 293 H 0.11 0.73 0.37 -0.55 8.46 9.12 1s1dA1 SER 293 HA 0.08 0.20 1.19 -0.75 4.49 5.20 1s1dA1 SER 293 HB2 0.03 -0.06 0.15 -0.04 3.95 4.03 1s1dA1 SER 293 HB3 0.08 0.05 0.03 -0.04 3.93 4.05 1s1dA1 GLU 294 H 0.02 0.49 0.41 -0.55 8.60 8.97 1s1dA1 GLU 294 HA 0.06 0.35 1.05 -0.75 4.29 5.00 1s1dA1 GLU 294 HB2 -0.06 0.02 -0.12 -0.04 2.09 1.88 1s1dA1 GLU 294 HB3 0.06 -0.07 0.08 -0.04 1.99 2.01 1s1dA1 GLU 294 HG2 0.07 -0.01 -0.25 -0.04 2.34 2.11 1s1dA1 GLU 294 HG3 0.14 0.16 -0.01 -0.04 2.34 2.58 1s1dA1 GLU 295 H 0.05 0.36 0.12 -0.55 8.60 8.59 1s1dA1 GLU 295 HA 0.02 0.24 0.51 -0.75 4.29 4.30 1s1dA1 GLU 295 HB2 0.02 0.02 -0.06 -0.04 2.09 2.03 1s1dA1 GLU 295 HB3 0.03 -0.01 0.18 -0.04 1.99 2.15 1s1dA1 GLU 295 HG2 0.02 -0.16 -0.11 -0.04 2.34 2.04 1s1dA1 GLU 295 HG3 0.01 0.07 -0.15 -0.04 2.34 2.23 1s1dA1 ASP 296 H 0.03 0.81 0.11 -0.55 8.40 8.81 1s1dA1 ASP 296 HA 0.03 0.14 0.83 -0.75 4.63 4.88 1s1dA1 ASP 296 HB2 0.07 0.07 -0.03 -0.04 2.71 2.77 1s1dA1 ASP 296 HB3 0.06 0.04 0.13 -0.04 2.70 2.88 1s1dA1 SER 297 H 0.02 0.22 0.16 -0.55 8.46 8.30 1s1dA1 SER 297 HA 0.01 0.03 0.33 -0.75 4.49 4.10 1s1dA1 SER 297 HB2 0.01 0.13 0.27 -0.04 3.95 4.32 1s1dA1 SER 297 HB3 0.01 0.00 0.19 -0.04 3.93 4.09 1s1dA1 GLY 298 H 0.02 0.11 -0.26 -0.55 8.43 7.75 1s1dA1 GLY 298 HA2 0.01 0.00 0.17 -0.51 4.01 3.69 1s1dA1 GLY 298 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 1s1dA1 ARG 299 H 0.02 0.38 -0.83 -0.55 8.46 7.48 1s1dA1 ARG 299 HA 0.01 0.13 0.85 -0.75 4.34 4.57 1s1dA1 ARG 299 HB2 0.02 -0.02 0.09 -0.04 1.90 1.94 1s1dA1 ARG 299 HB3 0.02 0.25 0.12 -0.04 1.80 2.15 1s1dA1 ARG 299 HG2 0.04 -0.09 -0.27 -0.04 1.67 1.31 1s1dA1 ARG 299 HG3 0.02 0.00 -0.15 -0.04 1.67 1.51 1s1dA1 ARG 299 HD2 0.05 -0.05 -0.06 -0.04 3.22 3.12 1s1dA1 ARG 299 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 1s1dA1 VAL 300 H -0.01 0.22 0.17 -0.55 8.24 8.07 1s1dA1 VAL 300 HA -0.01 0.38 0.69 -0.75 4.13 4.44 1s1dA1 VAL 300 HB -0.04 0.08 0.07 -0.04 2.12 2.20 1s1dA1 VAL 300 HG13 -0.07 -0.01 -0.29 -0.04 0.97 0.57 1s1dA1 VAL 300 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.69 1s1dA1 ALA 301 H -0.04 0.54 0.35 -0.55 8.40 8.71 1s1dA1 ALA 301 HA -0.15 0.12 0.61 -0.75 4.34 4.17 1s1dA1 ALA 301 HB3 -0.21 0.00 0.00 -0.04 1.41 1.17 1s1dA1 SER 302 H -0.28 0.44 0.36 -0.55 8.46 8.44 1s1dA1 SER 302 HA -0.04 0.33 1.02 -0.75 4.49 5.05 1s1dA1 SER 302 HB2 0.12 -0.08 0.09 -0.04 3.95 4.04 1s1dA1 SER 302 HB3 0.14 0.08 0.16 -0.04 3.93 4.27 1s1dA1 TYR 303 H 0.20 0.69 0.45 -0.55 8.29 9.08 1s1dA1 TYR 303 HA 0.08 0.19 0.97 -0.75 4.56 5.05 1s1dA1 TYR 303 HB2 0.06 -0.03 -0.06 -0.04 3.06 2.99 1s1dA1 TYR 303 HB3 0.10 -0.03 -0.15 -0.04 2.98 2.86 1s1dA1 TYR 303 HD2 -0.07 0.05 -0.35 -0.04 7.15 6.75 1s1dA1 TYR 303 HE2 -0.26 0.02 -0.20 -0.04 6.85 6.38 1s1dA1 ILE 304 H 0.27 0.62 0.39 -0.55 8.25 8.98 1s1dA1 ILE 304 HA 0.24 0.32 1.08 -0.75 4.18 5.07 1s1dA1 ILE 304 HB 0.28 -0.06 -0.07 -0.04 1.89 2.00 1s1dA1 ILE 304 HG12 0.17 0.02 -0.05 -0.04 1.49 1.59 1s1dA1 ILE 304 HG13 0.18 0.10 0.05 -0.04 1.21 1.50 1s1dA1 ILE 304 HG23 0.30 0.03 -0.07 -0.04 0.93 1.15 1s1dA1 ILE 304 HD13 0.22 -0.03 -0.13 -0.04 0.88 0.90 1s1dA1 MET 305 H 0.23 0.56 0.37 -0.55 8.47 9.08 1s1dA1 MET 305 HA 0.26 0.23 0.25 -0.75 4.52 4.50 1s1dA1 MET 305 HB2 0.57 0.08 0.07 -0.04 2.15 2.83 1s1dA1 MET 305 HB3 0.38 -0.02 -0.20 -0.04 2.03 2.15 1s1dA1 MET 305 HG2 0.43 0.03 -0.14 -0.04 2.63 2.90 1s1dA1 MET 305 HG3 0.67 -0.02 -0.29 -0.04 2.56 2.88 1s1dA1 MET 305 HE3 0.25 0.00 -0.40 -0.04 2.10 1.91 1s1dA1 ALA 306 H 0.19 0.56 0.34 -0.55 8.40 8.94 1s1dA1 ALA 306 HA -0.28 0.27 0.88 -0.75 4.34 4.45 1s1dA1 ALA 306 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 1s1dA1 PHE 307 H -0.74 0.63 0.33 -0.55 8.34 8.01 1s1dA1 PHE 307 HA -0.22 0.19 0.89 -0.75 4.62 4.73 1s1dA1 PHE 307 HB2 -0.43 0.00 -0.27 -0.04 3.15 2.41 1s1dA1 PHE 307 HB3 -1.37 -0.01 -0.34 -0.04 3.06 1.31 1s1dA1 PHE 307 HD2 -0.44 0.11 -0.39 -0.04 7.28 6.52 1s1dA1 PHE 307 HE2 -0.08 0.01 -0.24 -0.04 7.38 7.03 1s1dA1 PHE 307 HZ -0.47 0.02 -0.21 -0.04 7.32 6.62 1s1dA1 THR 308 H 0.06 0.43 0.25 -0.55 8.28 8.48 1s1dA1 THR 308 HA -0.01 0.28 0.87 -0.75 4.39 4.77 1s1dA1 THR 308 HB 0.03 0.07 0.25 -0.04 4.32 4.62 1s1dA1 THR 308 HG23 0.03 0.07 0.09 -0.04 1.22 1.36 1s1dA1 LEU 309 H 0.03 0.51 0.26 -0.55 8.37 8.62 1s1dA1 LEU 309 HA 0.08 0.09 0.38 -0.75 4.35 4.15 1s1dA1 LEU 309 HB2 0.04 -0.04 0.11 -0.04 1.64 1.70 1s1dA1 LEU 309 HB3 0.07 0.02 -0.00 -0.04 1.64 1.69 1s1dA1 LEU 309 HG 0.01 0.01 0.10 -0.04 1.64 1.71 1s1dA1 LEU 309 HD13 -0.01 0.03 0.03 -0.04 0.93 0.93 1s1dA1 LEU 309 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1s1dA1 ASP 310 H 0.05 0.02 -0.26 -0.55 8.40 7.67 1s1dA1 ASP 310 HA 0.05 0.20 0.58 -0.75 4.63 4.70 1s1dA1 ASP 310 HB2 0.05 -0.07 0.03 -0.04 2.71 2.68 1s1dA1 ASP 310 HB3 0.04 0.04 0.13 -0.04 2.70 2.88 1s1dA1 GLY 311 H 0.09 0.51 -0.52 -0.55 8.43 7.96 1s1dA1 GLY 311 HA2 -0.04 0.03 0.21 -0.51 4.01 3.70 1s1dA1 GLY 311 HA3 0.06 0.20 0.55 -0.51 4.01 4.31 1s1dA1 ARG 312 H 0.09 -0.02 -0.12 -0.55 8.46 7.85 1s1dA1 ARG 312 HA 0.18 0.15 0.67 -0.75 4.34 4.58 1s1dA1 ARG 312 HB2 0.08 0.02 0.02 -0.04 1.90 1.98 1s1dA1 ARG 312 HB3 0.08 -0.09 0.13 -0.04 1.80 1.87 1s1dA1 ARG 312 HG2 0.11 0.13 -0.24 -0.04 1.67 1.64 1s1dA1 ARG 312 HG3 0.10 0.01 0.02 -0.04 1.67 1.76 1s1dA1 ARG 312 HD2 0.06 0.06 -0.05 -0.04 3.22 3.25 1s1dA1 ARG 312 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1s1dA1 PHE 313 H 0.44 0.17 0.20 -0.55 8.34 8.60 1s1dA1 PHE 313 HA 0.20 0.14 0.77 -0.75 4.62 4.98 1s1dA1 PHE 313 HB2 0.08 -0.03 0.15 -0.04 3.15 3.31 1s1dA1 PHE 313 HB3 0.12 -0.01 -0.15 -0.04 3.06 2.98 1s1dA1 PHE 313 HD2 0.12 0.13 0.01 -0.04 7.28 7.50 1s1dA1 PHE 313 HE2 0.04 -0.03 -0.08 -0.04 7.38 7.26 1s1dA1 PHE 313 HZ -0.12 0.11 -0.23 -0.04 7.32 7.04 1s1dA1 LEU 314 H 0.10 0.54 0.34 -0.55 8.37 8.79 1s1dA1 LEU 314 HA 0.11 0.29 0.85 -0.75 4.35 4.84 1s1dA1 LEU 314 HB2 0.04 -0.03 -0.18 -0.04 1.64 1.43 1s1dA1 LEU 314 HB3 0.05 -0.13 -0.25 -0.04 1.64 1.27 1s1dA1 LEU 314 HG 0.04 0.00 -0.12 -0.04 1.64 1.52 1s1dA1 LEU 314 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 1s1dA1 LEU 314 HD23 0.06 0.01 -0.29 -0.04 0.89 0.64 1s1dA1 LEU 315 H 0.19 0.35 0.19 -0.55 8.37 8.55 1s1dA1 LEU 315 HA 0.14 0.20 0.59 -0.75 4.35 4.52 1s1dA1 LEU 315 HB2 0.10 0.12 0.01 -0.04 1.64 1.82 1s1dA1 LEU 315 HB3 0.13 -0.20 0.07 -0.04 1.64 1.60 1s1dA1 LEU 315 HG 0.17 0.26 -0.24 -0.04 1.64 1.80 1s1dA1 LEU 315 HD13 0.11 0.03 0.06 -0.04 0.93 1.09 1s1dA1 LEU 315 HD23 0.11 -0.05 -0.26 -0.04 0.89 0.65 1s1dA1 PRO 316 HA 0.26 0.02 0.52 -0.51 4.44 4.74 1s1dA1 PRO 316 HB2 0.07 0.11 0.02 -0.04 2.28 2.44 1s1dA1 PRO 316 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 1s1dA1 PRO 316 HG2 0.11 0.07 -0.02 -0.04 2.03 2.14 1s1dA1 PRO 316 HG3 0.08 0.02 0.04 -0.04 2.03 2.13 1s1dA1 PRO 316 HD2 0.12 0.12 0.17 -0.04 3.68 4.05 1s1dA1 PRO 316 HD3 0.13 0.14 0.03 -0.04 3.65 3.91 1s1dA1 GLU 317 H 0.09 0.03 0.16 -0.55 8.60 8.34 1s1dA1 GLU 317 HA 0.25 0.25 0.42 -0.75 4.29 4.45 1s1dA1 GLU 317 HB2 0.10 0.01 0.06 -0.04 2.09 2.22 1s1dA1 GLU 317 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 1s1dA1 GLU 317 HG2 0.11 -0.03 -0.37 -0.04 2.34 2.01 1s1dA1 GLU 317 HG3 0.14 0.00 -0.15 -0.04 2.34 2.29 1s1dA1 THR 318 H 0.28 0.43 0.36 -0.55 8.28 8.81 1s1dA1 THR 318 HA 0.21 0.09 0.91 -0.75 4.39 4.84 1s1dA1 THR 318 HB 0.22 -0.06 0.14 -0.04 4.32 4.57 1s1dA1 THR 318 HG23 0.17 0.03 -0.05 -0.04 1.22 1.32 1s1dA1 LYS 319 H 0.21 0.12 0.15 -0.55 8.42 8.35 1s1dA1 LYS 319 HA -0.27 0.15 0.63 -0.75 4.32 4.07 1s1dA1 LYS 319 HB2 0.08 -0.01 0.13 -0.04 1.87 2.03 1s1dA1 LYS 319 HB3 0.01 -0.02 0.13 -0.04 1.79 1.88 1s1dA1 LYS 319 HG2 -0.20 -0.13 0.04 -0.04 1.46 1.13 1s1dA1 LYS 319 HG3 -0.61 0.07 0.14 -0.04 1.46 1.02 1s1dA1 LYS 319 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 1s1dA1 LYS 319 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 1s1dA1 LYS 319 HE2 -0.07 -0.10 -0.14 -0.04 2.99 2.64 1s1dA1 LYS 319 HE3 -0.16 0.19 0.03 -0.04 2.99 3.01 1s1dA1 ILE 320 H -0.17 0.73 0.51 -0.55 8.25 8.77 1s1dA1 ILE 320 HA -0.11 0.24 1.01 -0.75 4.18 4.57 1s1dA1 ILE 320 HB -0.58 -0.04 0.08 -0.04 1.89 1.30 1s1dA1 ILE 320 HG12 0.02 -0.01 -0.29 -0.04 1.49 1.17 1s1dA1 ILE 320 HG13 0.02 -0.00 -0.25 -0.04 1.21 0.93 1s1dA1 ILE 320 HG23 0.24 0.03 -0.16 -0.04 0.93 1.01 1s1dA1 ILE 320 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.46 1s1dA1 GLY 321 H -0.14 0.29 0.30 -0.55 8.43 8.33 1s1dA1 GLY 321 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 1s1dA1 GLY 321 HA3 0.07 0.07 0.48 -0.51 4.01 4.12 1s1dA1 SER 322 H -0.05 0.16 0.13 -0.55 8.46 8.16 1s1dA1 SER 322 HA -0.09 0.32 0.90 -0.75 4.49 4.87 1s1dA1 SER 322 HB2 -0.03 -0.04 0.13 -0.04 3.95 3.97 1s1dA1 SER 322 HB3 -0.03 0.04 0.27 -0.04 3.93 4.17 1s1dA1 VAL 323 H -0.20 0.06 -0.26 -0.55 8.24 7.30 1s1dA1 VAL 323 HA -0.14 0.23 0.65 -0.75 4.13 4.12 1s1dA1 VAL 323 HB -0.27 0.02 0.01 -0.04 2.12 1.83 1s1dA1 VAL 323 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.70 1s1dA1 VAL 323 HG23 -0.58 -0.02 -0.28 -0.04 0.95 0.02 1s1dA1 LYS 324 H -0.21 0.23 0.05 -0.55 8.42 7.94 1s1dA1 LYS 324 HA -0.11 0.15 0.61 -0.75 4.32 4.21 1s1dA1 LYS 324 HB2 -0.11 0.13 0.24 -0.04 1.87 2.09 1s1dA1 LYS 324 HB3 -0.04 0.07 -0.06 -0.04 1.79 1.73 1s1dA1 LYS 324 HG2 -0.03 0.04 -0.05 -0.04 1.46 1.39 1s1dA1 LYS 324 HG3 -0.07 -0.06 -0.02 -0.04 1.46 1.27 1s1dA1 LYS 324 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 1s1dA1 LYS 324 HD3 0.00 0.04 -0.04 -0.04 1.68 1.65 1s1dA1 LYS 324 HE2 0.01 0.04 -0.10 -0.04 2.99 2.89 1s1dA1 LYS 324 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1s1dA1 TYR 325 H -0.01 0.22 0.09 -0.55 8.29 8.04 1s1dA1 TYR 325 HA -0.06 0.22 0.88 -0.75 4.56 4.85 1s1dA1 TYR 325 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.04 1s1dA1 TYR 325 HB3 -0.01 -0.01 -0.06 -0.04 2.98 2.87 1s1dA1 TYR 325 HD2 -0.10 0.02 -0.42 -0.04 7.15 6.61 1s1dA1 TYR 325 HE2 -0.08 0.05 -0.24 -0.04 6.85 6.54 1s1dA1 GLU 326 H 0.12 0.52 0.22 -0.55 8.60 8.92 1s1dA1 GLU 326 HA 0.13 0.17 0.72 -0.75 4.29 4.56 1s1dA1 GLU 326 HB2 0.05 0.06 0.03 -0.04 2.09 2.20 1s1dA1 GLU 326 HB3 0.10 0.27 0.18 -0.04 1.99 2.50 1s1dA1 GLU 326 HG2 0.08 0.06 -0.18 -0.04 2.34 2.25 1s1dA1 GLU 326 HG3 0.02 -0.10 -0.40 -0.04 2.34 1.81 1s1dA1 GLY 327 H 0.13 0.13 -0.00 -0.55 8.43 8.14 1s1dA1 GLY 327 HA2 0.12 0.20 0.73 -0.51 4.01 4.55 1s1dA1 GLY 327 HA3 0.10 -0.08 0.15 -0.51 4.01 3.67 1s1dA1 ILE 328 H 0.07 0.27 0.17 -0.55 8.25 8.20 1s1dA1 ILE 328 HA 0.01 0.34 0.84 -0.75 4.18 4.61 1s1dA1 ILE 328 HB 0.06 0.00 -0.11 -0.04 1.89 1.79 1s1dA1 ILE 328 HG12 -0.23 -0.05 -0.25 -0.04 1.49 0.93 1s1dA1 ILE 328 HG13 -0.08 0.11 0.03 -0.04 1.21 1.23 1s1dA1 ILE 328 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.68 1s1dA1 ILE 328 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 1s1dA1 GLU 329 H -0.09 0.53 0.27 -0.55 8.60 8.76 1s1dA1 GLU 329 HA -0.00 0.12 0.54 -0.75 4.29 4.20 1s1dA1 GLU 329 HB2 0.09 0.26 -0.39 -0.04 2.09 2.00 1s1dA1 GLU 329 HB3 0.05 -0.06 -0.29 -0.04 1.99 1.65 1s1dA1 GLU 329 HG2 0.18 -0.13 -0.24 -0.04 2.34 2.10 1s1dA1 GLU 329 HG3 0.16 0.14 -0.32 -0.04 2.34 2.28 1s1dA1 PHE 330 H 0.25 0.17 0.14 -0.55 8.34 8.35 1s1dA1 PHE 330 HA -0.05 0.24 0.86 -0.75 4.62 4.92 1s1dA1 PHE 330 HB2 -0.20 -0.05 0.27 -0.04 3.15 3.12 1s1dA1 PHE 330 HB3 -0.25 0.07 0.13 -0.04 3.06 2.97 1s1dA1 PHE 330 HD2 -0.03 0.02 0.03 -0.04 7.28 7.25 1s1dA1 PHE 330 HE2 -0.10 0.01 -0.17 -0.04 7.38 7.08 1s1dA1 PHE 330 HZ -0.12 -0.02 -0.11 -0.04 7.32 7.02 1s1dA1 ILE 331 H -0.00 0.43 0.00 -0.55 8.25 8.13 1s1dA1 ILE 331 HA 0.02 0.14 0.56 -0.75 4.18 4.15 1s1dA1 ILE 331 HB -0.00 0.03 -0.07 -0.04 1.89 1.80 1s1dA1 ILE 331 HG12 -0.05 -0.01 -0.40 -0.04 1.49 0.98 1s1dA1 ILE 331 HG13 -0.04 -0.02 -0.15 -0.04 1.21 0.95 1s1dA1 ILE 331 HG23 0.01 0.02 -0.35 -0.04 0.93 0.58 1s1dA1 ILE 331 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.68