============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 5 1.000 16.590 44.360 -4.339 -99.200 -91.000 TRP 11 1.040 19.042 44.898 -11.839 -99.200 -91.000 TRP6 11 1.020 19.105 43.696 -9.798 -99.200 -91.000 TRP 30 1.040 16.600 19.194 -11.353 -99.200 -91.000 TRP6 30 1.020 18.335 19.465 -12.939 -99.200 -91.000 PHE 32 1.000 11.221 24.769 -15.980 -99.200 -91.000 HIS 45 0.900 25.724 40.844 -12.534 -99.200 -91.000 PHE 73 1.000 22.158 15.854 -6.602 -99.200 -91.000 TRP 78 1.040 22.821 28.126 -10.075 -99.200 -91.000 TRP6 78 1.020 22.708 30.426 -10.642 -99.200 -91.000 PHE 80 1.000 25.017 21.223 -18.561 -99.200 -91.000 TRP 81 1.040 25.378 29.748 -17.023 -99.200 -91.000 TRP6 81 1.020 25.627 31.449 -15.395 -99.200 -91.000 TYR 92 0.840 4.383 21.943 -25.285 -99.200 -91.000 HIS 95 0.900 7.062 26.534 -32.766 -99.200 -91.000 TYR 101 0.840 10.053 22.181 -19.793 -99.200 -91.000 HIS 108 0.900 2.556 22.603 -12.342 -99.200 -91.000 HIS 109 0.900 0.024 20.303 -6.428 -99.200 -91.000 TYR 134 0.840 18.313 29.938 -32.123 -99.200 -91.000 TYR 138 0.840 23.571 22.117 -27.837 -99.200 -91.000 HIS 143 0.900 23.611 32.680 -24.275 -99.200 -91.000 PHE 144 1.000 30.464 27.868 -22.390 -99.200 -91.000 TYR 149 0.840 28.406 33.106 -6.142 -99.200 -91.000 TYR 163 0.840 21.091 46.679 -2.321 -99.200 -91.000 PHE 172 1.000 9.514 25.868 -0.649 -99.200 -91.000 TYR 175 0.840 6.678 20.108 5.689 -99.200 -91.000 PHE 178 1.000 4.494 26.356 -1.517 -99.200 -91.000 TYR 181 0.840 1.133 31.899 -1.134 -99.200 -91.000 TYR 186 0.840 3.945 27.632 3.399 -99.200 -91.000 HIS 188 0.900 5.018 22.477 7.934 -99.200 -91.000 HIS 197 0.900 9.063 23.393 -6.069 -99.200 -91.000 TRP 204 1.040 14.606 42.203 1.520 -99.200 -91.000 TRP6 204 1.020 16.488 42.205 0.086 -99.200 -91.000 TYR 212 0.840 7.289 39.653 1.741 -99.200 -91.000 TRP 213 1.040 13.709 34.567 2.456 -99.200 -91.000 TRP6 213 1.020 15.582 35.973 2.104 -99.200 -91.000 TRP 219 1.040 4.760 23.934 -9.064 -99.200 -91.000 TRP6 219 1.020 4.032 23.594 -6.835 -99.200 -91.000 TRP 223 1.040 0.441 27.027 -6.868 -99.200 -91.000 TRP6 223 1.020 2.132 28.340 -5.853 -99.200 -91.000 PHE 228 1.000 6.263 36.411 -9.545 -99.200 -91.000 PHE 229 1.000 6.767 30.374 -2.821 -99.200 -91.000 HIS 237 0.900 8.274 28.227 8.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcdA1 LEU 1 HA -0.25 -0.02 0.16 -0.75 4.35 3.50 2dcdA1 LEU 1 HB2 -0.13 -0.08 -0.04 -0.04 1.64 1.35 2dcdA1 LEU 1 HB3 -0.01 0.09 -0.09 -0.04 1.64 1.59 2dcdA1 LEU 1 HG -0.20 -0.04 -0.01 -0.04 1.64 1.35 2dcdA1 LEU 1 HD13 -0.26 -0.02 -0.04 -0.04 0.93 0.57 2dcdA1 LEU 1 HD23 -0.41 0.01 -0.08 -0.04 0.89 0.37 2dcdA1 PRO 2 HA 0.09 0.00 0.47 -0.51 4.44 4.49 2dcdA1 PRO 2 HB2 0.13 0.04 0.14 -0.04 2.28 2.55 2dcdA1 PRO 2 HB3 0.14 -0.02 0.14 -0.04 2.02 2.24 2dcdA1 PRO 2 HG2 0.42 0.04 -0.05 -0.04 2.03 2.40 2dcdA1 PRO 2 HG3 0.44 0.01 0.09 -0.04 2.03 2.53 2dcdA1 PRO 2 HD2 0.00 0.07 0.12 -0.04 3.68 3.84 2dcdA1 PRO 2 HD3 0.04 0.11 0.12 -0.04 3.65 3.88 2dcdA1 GLU 3 H 0.09 0.06 0.18 -0.55 8.60 8.38 2dcdA1 GLU 3 HA 0.14 0.12 0.42 -0.75 4.29 4.21 2dcdA1 GLU 3 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 2dcdA1 GLU 3 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 2dcdA1 GLU 3 HG2 0.03 -0.04 -0.10 -0.04 2.34 2.19 2dcdA1 GLU 3 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 2dcdA1 SER 4 H 0.05 0.06 -0.06 -0.55 8.46 7.96 2dcdA1 SER 4 HA -0.22 0.27 0.85 -0.75 4.49 4.63 2dcdA1 SER 4 HB2 -0.08 -0.03 0.02 -0.04 3.95 3.82 2dcdA1 SER 4 HB3 -0.15 0.01 0.12 -0.04 3.93 3.88 2dcdA1 PHE 5 H -0.55 0.57 0.27 -0.55 8.34 8.08 2dcdA1 PHE 5 HA -0.43 0.03 0.49 -0.75 4.62 3.95 2dcdA1 PHE 5 HB2 -1.05 0.22 -0.18 -0.04 3.15 2.09 2dcdA1 PHE 5 HB3 -2.67 -0.10 -0.02 -0.04 3.06 0.23 2dcdA1 PHE 5 HD2 -0.24 -0.05 -0.09 -0.04 7.28 6.85 2dcdA1 PHE 5 HE2 -0.13 0.05 -0.11 -0.04 7.38 7.16 2dcdA1 PHE 5 HZ -0.43 0.17 -0.07 -0.04 7.32 6.95 2dcdA1 ASP 6 H -0.74 0.24 0.11 -0.55 8.40 7.46 2dcdA1 ASP 6 HA -0.18 0.22 1.00 -0.75 4.63 4.91 2dcdA1 ASP 6 HB2 -0.19 0.03 -0.03 -0.04 2.71 2.47 2dcdA1 ASP 6 HB3 -0.27 -0.04 0.20 -0.04 2.70 2.55 2dcdA1 ALA 7 H -0.00 0.73 0.28 -0.55 8.40 8.87 2dcdA1 ALA 7 HA -0.08 0.05 0.37 -0.75 4.34 3.92 2dcdA1 ALA 7 HB3 0.43 0.04 0.15 -0.04 1.41 1.98 2dcdA1 ARG 8 H -0.04 0.01 -0.40 -0.55 8.46 7.48 2dcdA1 ARG 8 HA 0.06 0.17 0.31 -0.75 4.34 4.13 2dcdA1 ARG 8 HB2 -0.09 -0.11 -0.02 -0.04 1.90 1.64 2dcdA1 ARG 8 HB3 -0.04 0.03 -0.10 -0.04 1.80 1.66 2dcdA1 ARG 8 HG2 0.06 0.02 -0.37 -0.04 1.67 1.34 2dcdA1 ARG 8 HG3 0.04 -0.02 -0.11 -0.04 1.67 1.54 2dcdA1 ARG 8 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.04 2dcdA1 ARG 8 HD3 -0.10 0.13 0.00 -0.04 3.22 3.22 2dcdA1 GLU 9 H -0.18 0.17 -0.19 -0.55 8.60 7.85 2dcdA1 GLU 9 HA -0.11 0.12 0.52 -0.75 4.29 4.06 2dcdA1 GLU 9 HB2 -0.27 0.04 0.13 -0.04 2.09 1.95 2dcdA1 GLU 9 HB3 -0.18 0.00 0.01 -0.04 1.99 1.78 2dcdA1 GLU 9 HG2 -0.13 -0.07 -0.05 -0.04 2.34 2.04 2dcdA1 GLU 9 HG3 -0.15 -0.05 0.01 -0.04 2.34 2.11 2dcdA1 GLN 10 H -0.40 0.33 -0.03 -0.55 8.47 7.82 2dcdA1 GLN 10 HA -0.44 0.03 0.45 -0.75 4.36 3.65 2dcdA1 GLN 10 HB2 -0.95 0.04 0.03 -0.04 2.15 1.24 2dcdA1 GLN 10 HB3 -1.08 0.05 0.06 -0.04 2.02 1.01 2dcdA1 GLN 10 HG2 -0.83 -0.02 0.04 -0.04 2.40 1.54 2dcdA1 GLN 10 HG3 -2.02 -0.04 -0.10 -0.04 2.39 0.20 2dcdA1 GLN 10 HE21 -0.19 0.01 0.01 -0.04 6.97 6.76 2dcdA1 GLN 10 HE22 -0.47 -0.14 0.01 -0.04 7.69 7.05 2dcdA1 TRP 11 H 0.03 0.34 -0.43 -0.55 7.97 7.36 2dcdA1 TRP 11 HA -0.05 0.16 0.84 -0.75 4.62 4.82 2dcdA1 TRP 11 HB2 -0.03 0.12 0.16 -0.04 3.23 3.44 2dcdA1 TRP 11 HB3 -0.02 -0.07 0.12 -0.04 3.23 3.21 2dcdA1 TRP 11 HD1 -0.04 -0.04 0.05 -0.04 7.22 7.15 2dcdA1 TRP 11 HE1 -0.06 0.02 0.00 -0.04 10.20 10.12 2dcdA1 TRP 11 HE3 0.02 0.06 0.07 -0.04 7.59 7.69 2dcdA1 TRP 11 HZ2 0.00 0.12 -0.13 -0.04 7.44 7.39 2dcdA1 TRP 11 HZ3 0.30 -0.10 -0.03 -0.04 7.13 7.26 2dcdA1 TRP 11 HH2 0.16 0.17 -0.19 -0.04 7.19 7.29 2dcdA1 PRO 12 HA 0.03 0.14 0.37 -0.51 4.44 4.47 2dcdA1 PRO 12 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 2dcdA1 PRO 12 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.03 2dcdA1 PRO 12 HG2 -0.04 -0.03 0.04 -0.04 2.03 1.95 2dcdA1 PRO 12 HG3 -0.06 0.21 0.06 -0.04 2.03 2.20 2dcdA1 PRO 12 HD2 0.01 0.04 0.06 -0.04 3.68 3.74 2dcdA1 PRO 12 HD3 -0.09 0.27 -0.69 -0.04 3.65 3.09 2dcdA1 ASN 13 H 0.10 0.13 -0.37 -0.55 8.53 7.84 2dcdA1 ASN 13 HA 0.04 0.10 0.61 -0.75 4.76 4.75 2dcdA1 ASN 13 HB2 0.08 0.06 0.01 -0.04 2.88 2.98 2dcdA1 ASN 13 HB3 0.04 0.04 0.15 -0.04 2.79 2.98 2dcdA1 ASN 13 HD21 0.02 -0.05 -0.00 -0.04 7.03 6.97 2dcdA1 ASN 13 HD22 0.03 0.02 0.05 -0.04 7.74 7.79 2dcdA1 CYS 14 H 0.10 0.50 -0.49 -0.55 8.50 8.06 2dcdA1 CYS 14 HA 0.02 0.21 0.94 -0.75 4.58 4.99 2dcdA1 CYS 14 HB2 0.08 0.13 0.20 -0.04 2.97 3.34 2dcdA1 CYS 14 HB3 -0.02 -0.11 0.14 -0.04 2.97 2.94 2dcdA1 PRO 15 HA 0.04 0.09 0.39 -0.51 4.44 4.45 2dcdA1 PRO 15 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.21 2dcdA1 PRO 15 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 2dcdA1 PRO 15 HG2 0.01 -0.04 0.00 -0.04 2.03 1.96 2dcdA1 PRO 15 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 2dcdA1 PRO 15 HD2 0.02 0.26 0.10 -0.04 3.68 4.01 2dcdA1 PRO 15 HD3 0.03 0.18 -0.24 -0.04 3.65 3.58 2dcdA1 THR 16 H 0.00 0.18 -0.35 -0.55 8.28 7.57 2dcdA1 THR 16 HA 0.00 0.00 0.34 -0.75 4.39 3.98 2dcdA1 THR 16 HB -0.05 0.01 -0.00 -0.04 4.32 4.23 2dcdA1 THR 16 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.08 2dcdA1 ILE 17 H 0.03 0.44 -0.30 -0.55 8.25 7.87 2dcdA1 ILE 17 HA 0.06 0.03 0.31 -0.75 4.18 3.82 2dcdA1 ILE 17 HB 0.09 0.15 0.03 -0.04 1.89 2.12 2dcdA1 ILE 17 HG12 0.00 -0.15 0.07 -0.04 1.49 1.37 2dcdA1 ILE 17 HG13 0.06 0.18 0.13 -0.04 1.21 1.54 2dcdA1 ILE 17 HG23 0.14 -0.04 -0.20 -0.04 0.93 0.80 2dcdA1 ILE 17 HD13 0.01 -0.00 0.04 -0.04 0.88 0.88 2dcdA1 LYS 18 H 0.08 0.37 -0.40 -0.55 8.42 7.92 2dcdA1 LYS 18 HA 0.27 0.16 0.89 -0.75 4.32 4.89 2dcdA1 LYS 18 HB2 0.09 -0.06 0.12 -0.04 1.87 1.98 2dcdA1 LYS 18 HB3 0.06 -0.06 -0.03 -0.04 1.79 1.71 2dcdA1 LYS 18 HG2 0.06 0.11 0.09 -0.04 1.46 1.68 2dcdA1 LYS 18 HG3 0.08 -0.01 -0.11 -0.04 1.46 1.38 2dcdA1 LYS 18 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 2dcdA1 LYS 18 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 2dcdA1 LYS 18 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 2dcdA1 LYS 18 HE3 0.03 0.09 -0.04 -0.04 2.99 3.03 2dcdA1 GLU 19 H 0.08 0.38 -0.19 -0.55 8.60 8.32 2dcdA1 GLU 19 HA 0.10 0.08 0.70 -0.75 4.29 4.42 2dcdA1 GLU 19 HB2 0.03 -0.07 0.04 -0.04 2.09 2.05 2dcdA1 GLU 19 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 2dcdA1 GLU 19 HG2 0.01 0.46 0.18 -0.04 2.34 2.95 2dcdA1 GLU 19 HG3 -0.01 -0.09 -0.29 -0.04 2.34 1.92 2dcdA1 ILE 20 H 0.03 0.15 0.18 -0.55 8.25 8.06 2dcdA1 ILE 20 HA -0.13 0.20 0.86 -0.75 4.18 4.35 2dcdA1 ILE 20 HB -0.01 -0.10 0.07 -0.04 1.89 1.81 2dcdA1 ILE 20 HG12 -0.44 -0.01 -0.01 -0.04 1.49 0.99 2dcdA1 ILE 20 HG13 -0.66 0.06 -0.17 -0.04 1.21 0.39 2dcdA1 ILE 20 HG23 -0.06 0.08 -0.20 -0.04 0.93 0.71 2dcdA1 ILE 20 HD13 0.15 -0.06 -0.10 -0.04 0.88 0.83 2dcdA1 ARG 21 H -0.04 0.21 0.12 -0.55 8.46 8.20 2dcdA1 ARG 21 HA 0.03 0.18 0.81 -0.75 4.34 4.61 2dcdA1 ARG 21 HB2 0.20 -0.00 -0.02 -0.04 1.90 2.03 2dcdA1 ARG 21 HB3 0.24 -0.08 0.07 -0.04 1.80 1.98 2dcdA1 ARG 21 HG2 0.01 0.02 -0.19 -0.04 1.67 1.47 2dcdA1 ARG 21 HG3 0.00 0.09 -0.12 -0.04 1.67 1.60 2dcdA1 ARG 21 HD2 -0.09 -0.04 -0.06 -0.04 3.22 2.99 2dcdA1 ARG 21 HD3 -0.08 -0.05 -0.07 -0.04 3.22 2.99 2dcdA1 ASP 22 H 0.01 0.23 0.09 -0.55 8.40 8.18 2dcdA1 ASP 22 HA -0.14 0.18 0.70 -0.75 4.63 4.63 2dcdA1 ASP 22 HB2 0.05 0.01 -0.11 -0.04 2.71 2.63 2dcdA1 ASP 22 HB3 0.06 0.02 0.15 -0.04 2.70 2.90 2dcdA1 GLN 23 H -0.42 0.69 0.25 -0.55 8.47 8.44 2dcdA1 GLN 23 HA -1.28 0.03 0.44 -0.75 4.36 2.80 2dcdA1 GLN 23 HB2 -0.42 -0.09 0.07 -0.04 2.15 1.66 2dcdA1 GLN 23 HB3 -1.02 -0.06 0.08 -0.04 2.02 0.98 2dcdA1 GLN 23 HG2 -0.09 0.14 0.19 -0.04 2.40 2.59 2dcdA1 GLN 23 HG3 0.01 0.27 -0.10 -0.04 2.39 2.52 2dcdA1 GLN 23 HE21 0.17 -0.18 0.10 -0.04 6.97 7.02 2dcdA1 GLN 23 HE22 0.05 0.63 0.24 -0.04 7.69 8.57 2dcdA1 GLY 24 H 0.10 -0.07 -0.36 -0.55 8.43 7.56 2dcdA1 GLY 24 HA2 0.00 0.02 0.20 -0.51 4.01 3.72 2dcdA1 GLY 24 HA3 0.06 0.18 0.23 -0.51 4.01 3.96 2dcdA1 SER 25 H -0.09 0.25 -0.01 -0.55 8.46 8.07 2dcdA1 SER 25 HA -0.12 0.02 0.51 -0.75 4.49 4.14 2dcdA1 SER 25 HB2 -0.10 0.13 0.09 -0.04 3.95 4.03 2dcdA1 SER 25 HB3 -0.11 -0.03 -0.16 -0.04 3.93 3.59 2dcdA1 CYS 26 H -0.01 0.51 -0.10 -0.55 8.50 8.36 2dcdA1 CYS 26 HA 0.01 0.15 0.57 -0.75 4.58 4.56 2dcdA1 CYS 26 HB2 0.02 0.14 -0.25 -0.04 2.97 2.84 2dcdA1 CYS 26 HB3 0.09 0.18 -0.19 -0.04 2.97 3.00 2dcdA1 GLY 27 H 0.06 0.56 0.27 -0.55 8.43 8.78 2dcdA1 GLY 27 HA2 0.09 0.05 0.59 -0.51 4.01 4.23 2dcdA1 GLY 27 HA3 0.10 0.17 0.39 -0.51 4.01 4.16 2dcdA1 SER 28 H 0.06 0.60 -0.51 -0.55 8.46 8.06 2dcdA1 SER 28 HA -0.13 0.23 0.70 -0.75 4.49 4.53 2dcdA1 SER 28 HB2 -0.14 -0.09 0.10 -0.04 3.95 3.78 2dcdA1 SER 28 HB3 0.06 0.04 -0.15 -0.04 3.93 3.84 2dcdA1 CYS 29 H 0.10 0.24 -0.27 -0.55 8.50 8.02 2dcdA1 CYS 29 HA -0.04 0.06 0.43 -0.75 4.58 4.28 2dcdA1 CYS 29 HB2 -0.17 0.37 0.19 -0.04 2.97 3.32 2dcdA1 CYS 29 HB3 0.25 0.06 0.15 -0.04 2.97 3.39 2dcdA1 TRP 30 H 0.22 0.16 -0.22 -0.55 7.97 7.58 2dcdA1 TRP 30 HA -0.00 0.07 0.30 -0.75 4.62 4.23 2dcdA1 TRP 30 HB2 -0.01 0.01 -0.32 -0.04 3.23 2.86 2dcdA1 TRP 30 HB3 -0.03 0.04 -0.02 -0.04 3.23 3.18 2dcdA1 TRP 30 HD1 -0.04 0.07 0.08 -0.04 7.22 7.29 2dcdA1 TRP 30 HE1 -0.04 0.57 -0.06 -0.04 10.20 10.63 2dcdA1 TRP 30 HE3 -0.03 -0.03 -0.46 -0.04 7.59 7.03 2dcdA1 TRP 30 HZ2 -0.07 0.01 -0.02 -0.04 7.44 7.31 2dcdA1 TRP 30 HZ3 -0.11 0.01 -0.16 -0.04 7.13 6.83 2dcdA1 TRP 30 HH2 -0.16 0.20 -0.12 -0.04 7.19 7.08 2dcdA1 ALA 31 H -1.40 0.18 -0.44 -0.55 8.40 6.19 2dcdA1 ALA 31 HA -0.62 0.10 0.45 -0.75 4.34 3.51 2dcdA1 ALA 31 HB3 -1.46 0.04 -0.01 -0.04 1.41 -0.07 2dcdA1 PHE 32 H -0.12 0.43 -0.04 -0.55 8.34 8.07 2dcdA1 PHE 32 HA -0.32 0.04 0.42 -0.75 4.62 4.00 2dcdA1 PHE 32 HB2 -0.24 0.03 0.14 -0.04 3.15 3.03 2dcdA1 PHE 32 HB3 -0.23 0.02 -0.08 -0.04 3.06 2.73 2dcdA1 PHE 32 HD2 -0.30 0.11 -0.05 -0.04 7.28 6.99 2dcdA1 PHE 32 HE2 -0.45 -0.02 -0.09 -0.04 7.38 6.77 2dcdA1 PHE 32 HZ -1.98 0.05 -0.07 -0.04 7.32 5.27 2dcdA1 GLY 33 H -0.05 0.68 -0.11 -0.55 8.43 8.41 2dcdA1 GLY 33 HA2 -0.05 0.02 0.19 -0.51 4.01 3.67 2dcdA1 GLY 33 HA3 -0.02 0.08 0.09 -0.51 4.01 3.65 2dcdA1 ALA 34 H -0.15 0.17 -0.72 -0.55 8.40 7.16 2dcdA1 ALA 34 HA -0.18 0.10 0.46 -0.75 4.34 3.96 2dcdA1 ALA 34 HB3 -0.39 0.04 0.02 -0.04 1.41 1.04 2dcdA1 VAL 35 H -0.44 0.57 0.04 -0.55 8.24 7.86 2dcdA1 VAL 35 HA -0.61 0.05 0.28 -0.75 4.13 3.09 2dcdA1 VAL 35 HB -0.41 0.04 -0.19 -0.04 2.12 1.52 2dcdA1 VAL 35 HG13 -0.42 0.04 -0.11 -0.04 0.97 0.44 2dcdA1 VAL 35 HG23 -0.54 0.00 -0.09 -0.04 0.95 0.28 2dcdA1 GLU 36 H -0.27 0.46 -0.44 -0.55 8.60 7.80 2dcdA1 GLU 36 HA -0.19 0.04 0.46 -0.75 4.29 3.85 2dcdA1 GLU 36 HB2 -0.10 0.05 0.04 -0.04 2.09 2.04 2dcdA1 GLU 36 HB3 -0.08 0.04 -0.05 -0.04 1.99 1.86 2dcdA1 GLU 36 HG2 -0.09 -0.04 -0.04 -0.04 2.34 2.13 2dcdA1 GLU 36 HG3 -0.17 0.02 0.02 -0.04 2.34 2.17 2dcdA1 ALA 37 H -0.13 0.37 -0.17 -0.55 8.40 7.92 2dcdA1 ALA 37 HA -0.01 0.02 0.37 -0.75 4.34 3.96 2dcdA1 ALA 37 HB3 0.22 0.09 -0.04 -0.04 1.41 1.64 2dcdA1 ILE 38 H -0.56 0.57 -0.22 -0.55 8.25 7.48 2dcdA1 ILE 38 HA -0.66 0.07 0.38 -0.75 4.18 3.22 2dcdA1 ILE 38 HB -0.91 -0.02 0.02 -0.04 1.89 0.93 2dcdA1 ILE 38 HG12 -2.38 -0.02 -0.10 -0.04 1.49 -1.05 2dcdA1 ILE 38 HG13 -1.98 0.14 -0.03 -0.04 1.21 -0.71 2dcdA1 ILE 38 HG23 -1.63 -0.00 -0.18 -0.04 0.93 -0.93 2dcdA1 ILE 38 HD13 -1.48 -0.06 -0.30 -0.04 0.88 -1.00 2dcdA1 SER 39 H -0.34 0.43 -0.35 -0.55 8.46 7.66 2dcdA1 SER 39 HA -0.22 0.04 0.48 -0.75 4.49 4.03 2dcdA1 SER 39 HB2 -0.17 0.18 0.25 -0.04 3.95 4.17 2dcdA1 SER 39 HB3 -0.14 -0.06 0.13 -0.04 3.93 3.82 2dcdA1 ASP 40 H -0.13 0.50 -0.16 -0.55 8.40 8.06 2dcdA1 ASP 40 HA -0.09 -0.08 0.37 -0.75 4.63 4.08 2dcdA1 ASP 40 HB2 -0.06 0.23 0.23 -0.04 2.71 3.07 2dcdA1 ASP 40 HB3 -0.10 -0.04 0.07 -0.04 2.70 2.59 2dcdA1 ARG 41 H -0.07 0.64 -0.06 -0.55 8.46 8.42 2dcdA1 ARG 41 HA -0.01 0.02 0.49 -0.75 4.34 4.08 2dcdA1 ARG 41 HB2 0.06 -0.01 0.15 -0.04 1.90 2.06 2dcdA1 ARG 41 HB3 0.22 -0.04 0.14 -0.04 1.80 2.08 2dcdA1 ARG 41 HG2 0.07 0.12 0.15 -0.04 1.67 1.97 2dcdA1 ARG 41 HG3 0.08 0.19 0.15 -0.04 1.67 2.04 2dcdA1 ARG 41 HD2 0.40 -0.17 0.03 -0.04 3.22 3.44 2dcdA1 ARG 41 HD3 0.21 0.09 0.15 -0.04 3.22 3.63 2dcdA1 ILE 42 H -0.04 0.51 -0.22 -0.55 8.25 7.94 2dcdA1 ILE 42 HA 0.16 0.03 0.41 -0.75 4.18 4.02 2dcdA1 ILE 42 HB -0.06 0.07 0.17 -0.04 1.89 2.03 2dcdA1 ILE 42 HG12 -0.07 -0.07 -0.05 -0.04 1.49 1.26 2dcdA1 ILE 42 HG13 0.21 -0.06 -0.02 -0.04 1.21 1.30 2dcdA1 ILE 42 HG23 0.03 0.01 -0.12 -0.04 0.93 0.82 2dcdA1 ILE 42 HD13 0.36 0.03 -0.04 -0.04 0.88 1.19 2dcdA1 CYS 43 H -0.06 0.32 -0.22 -0.55 8.50 8.00 2dcdA1 CYS 43 HA -0.02 0.30 0.42 -0.75 4.58 4.53 2dcdA1 CYS 43 HB2 -0.05 -0.08 0.13 -0.04 2.97 2.93 2dcdA1 CYS 43 HB3 -0.09 0.10 0.18 -0.04 2.97 3.13 2dcdA1 ILE 44 H -0.17 0.40 -0.05 -0.55 8.25 7.87 2dcdA1 ILE 44 HA -0.34 -0.03 0.41 -0.75 4.18 3.47 2dcdA1 ILE 44 HB -0.42 0.08 0.13 -0.04 1.89 1.65 2dcdA1 ILE 44 HG12 -0.57 0.21 -0.04 -0.04 1.49 1.04 2dcdA1 ILE 44 HG13 -1.78 -0.06 -0.05 -0.04 1.21 -0.72 2dcdA1 ILE 44 HG23 -0.96 -0.02 -0.15 -0.04 0.93 -0.24 2dcdA1 ILE 44 HD13 -0.89 -0.04 -0.06 -0.04 0.88 -0.15 2dcdA1 HIS 45 H 0.06 0.68 -0.20 -0.55 8.41 8.40 2dcdA1 HIS 45 HA 0.03 0.08 0.94 -0.75 4.63 4.93 2dcdA1 HIS 45 HB2 0.07 0.12 0.21 -0.04 3.26 3.62 2dcdA1 HIS 45 HB3 0.06 -0.10 0.17 -0.04 3.20 3.29 2dcdA1 HIS 45 HD2 -0.02 0.15 0.18 -0.04 6.97 7.24 2dcdA1 HIS 45 HE1 0.09 -0.00 0.06 -0.04 7.75 7.86 2dcdA1 SER 46 H 0.03 0.15 -0.43 -0.55 8.46 7.67 2dcdA1 SER 46 HA 0.07 -0.06 0.26 -0.75 4.49 4.00 2dcdA1 SER 46 HB2 0.07 -0.15 0.18 -0.04 3.95 4.01 2dcdA1 SER 46 HB3 0.10 0.32 0.23 -0.04 3.93 4.54 2dcdA1 ASN 47 H 0.04 0.02 0.00 -0.55 8.53 8.05 2dcdA1 ASN 47 HA 0.03 0.32 3.24 -0.75 4.76 7.60 2dcdA1 ASN 47 HB2 0.03 0.10 0.09 -0.04 2.88 3.06 2dcdA1 ASN 47 HB3 0.04 -0.12 0.17 -0.04 2.79 2.85 2dcdA1 ASN 47 HD21 0.04 -0.02 0.05 -0.04 7.03 7.05 2dcdA1 ASN 47 HD22 0.05 -0.12 0.08 -0.04 7.74 7.70 2dcdA1 VAL 50 HA 0.02 -0.19 0.29 -0.75 4.13 3.49 2dcdA1 VAL 50 HB 0.04 -0.09 -0.03 -0.04 2.12 2.00 2dcdA1 VAL 50 HG13 0.04 0.02 0.27 -0.04 0.97 1.26 2dcdA1 VAL 50 HG23 0.04 0.03 0.01 -0.04 0.95 1.00 2dcdA1 ASN 51 H 0.01 0.04 0.12 -0.55 8.53 8.15 2dcdA1 ASN 51 HA -0.03 0.20 0.87 -0.75 4.76 5.05 2dcdA1 ASN 51 HB2 0.00 -0.03 0.15 -0.04 2.88 2.97 2dcdA1 ASN 51 HB3 -0.01 -0.09 -0.07 -0.04 2.79 2.57 2dcdA1 ASN 51 HD21 0.01 0.19 0.13 -0.04 7.03 7.33 2dcdA1 ASN 51 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2dcdA1 VAL 52 H -0.07 0.31 0.13 -0.55 8.24 8.06 2dcdA1 VAL 52 HA -0.07 0.05 0.70 -0.75 4.13 4.06 2dcdA1 VAL 52 HB -0.15 0.10 -0.18 -0.04 2.12 1.85 2dcdA1 VAL 52 HG13 -0.21 0.05 -0.06 -0.04 0.97 0.71 2dcdA1 VAL 52 HG23 -0.41 -0.04 -0.34 -0.04 0.95 0.12 2dcdA1 GLU 53 H -0.08 0.13 0.00 -0.55 8.60 8.10 2dcdA1 GLU 53 HA -0.12 0.13 0.63 -0.75 4.29 4.17 2dcdA1 GLU 53 HB2 -0.08 -0.14 -0.02 -0.04 2.09 1.81 2dcdA1 GLU 53 HB3 -0.10 0.20 -0.09 -0.04 1.99 1.96 2dcdA1 GLU 53 HG2 -0.05 -0.00 -0.10 -0.04 2.34 2.15 2dcdA1 GLU 53 HG3 -0.04 -0.07 -0.06 -0.04 2.34 2.13 2dcdA1 VAL 54 H -0.22 0.26 0.12 -0.55 8.24 7.85 2dcdA1 VAL 54 HA -0.20 0.10 0.39 -0.75 4.13 3.67 2dcdA1 VAL 54 HB -0.34 0.08 0.11 -0.04 2.12 1.93 2dcdA1 VAL 54 HG13 -0.32 0.00 -0.17 -0.04 0.97 0.44 2dcdA1 VAL 54 HG23 -0.32 0.04 -0.12 -0.04 0.95 0.51 2dcdA1 SER 55 H -0.14 0.69 0.27 -0.55 8.46 8.73 2dcdA1 SER 55 HA -0.17 0.17 0.44 -0.75 4.49 4.18 2dcdA1 SER 55 HB2 -0.09 0.09 -0.61 -0.04 3.95 3.30 2dcdA1 SER 55 HB3 -0.07 0.02 0.02 -0.04 3.93 3.86 2dcdA1 ALA 56 H -0.32 0.28 0.16 -0.55 8.40 7.98 2dcdA1 ALA 56 HA -0.53 0.11 0.40 -0.75 4.34 3.57 2dcdA1 ALA 56 HB3 -1.15 0.02 0.01 -0.04 1.41 0.24 2dcdA1 GLU 57 H -0.05 0.17 -0.17 -0.55 8.60 8.00 2dcdA1 GLU 57 HA 0.09 0.03 0.33 -0.75 4.29 3.98 2dcdA1 GLU 57 HB2 0.11 -0.03 -0.13 -0.04 2.09 1.99 2dcdA1 GLU 57 HB3 0.01 0.10 -0.07 -0.04 1.99 2.00 2dcdA1 GLU 57 HG2 -0.00 0.13 -0.14 -0.04 2.34 2.29 2dcdA1 GLU 57 HG3 0.01 0.00 -0.21 -0.04 2.34 2.10 2dcdA1 ASP 58 H -0.03 0.13 -0.34 -0.55 8.40 7.61 2dcdA1 ASP 58 HA 0.08 0.08 0.31 -0.75 4.63 4.35 2dcdA1 ASP 58 HB2 0.05 -0.01 0.04 -0.04 2.71 2.75 2dcdA1 ASP 58 HB3 0.04 0.13 0.01 -0.04 2.70 2.84 2dcdA1 MET 59 H -0.12 0.31 -0.36 -0.55 8.47 7.75 2dcdA1 MET 59 HA -0.16 0.08 0.35 -0.75 4.52 4.04 2dcdA1 MET 59 HB2 -0.18 0.08 0.04 -0.04 2.15 2.05 2dcdA1 MET 59 HB3 -0.34 0.04 0.12 -0.04 2.03 1.80 2dcdA1 MET 59 HG2 -0.36 0.01 0.01 -0.04 2.63 2.25 2dcdA1 MET 59 HG3 -0.39 -0.06 -0.29 -0.04 2.56 1.78 2dcdA1 MET 59 HE3 -0.12 0.01 -0.11 -0.04 2.10 1.84 2dcdA1 LEU 60 H -0.20 0.69 -0.07 -0.55 8.37 8.24 2dcdA1 LEU 60 HA -0.13 -0.05 0.32 -0.75 4.35 3.73 2dcdA1 LEU 60 HB2 -0.16 0.13 0.10 -0.04 1.64 1.67 2dcdA1 LEU 60 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 2dcdA1 LEU 60 HG -0.02 -0.07 -0.07 -0.04 1.64 1.44 2dcdA1 LEU 60 HD13 0.12 0.01 -0.09 -0.04 0.93 0.93 2dcdA1 LEU 60 HD23 0.21 -0.01 -0.17 -0.04 0.89 0.88 2dcdA1 THR 61 H -0.01 0.54 -0.24 -0.55 8.28 8.02 2dcdA1 THR 61 HA 0.04 0.12 0.66 -0.75 4.39 4.46 2dcdA1 THR 61 HB 0.01 -0.05 -0.54 -0.04 4.32 3.70 2dcdA1 THR 61 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 2dcdA1 CYS 62 H -0.05 0.49 -0.09 -0.55 8.50 8.30 2dcdA1 CYS 62 HA 0.02 0.20 1.02 -0.75 4.58 5.06 2dcdA1 CYS 62 HB2 0.19 0.23 0.06 -0.04 2.97 3.41 2dcdA1 CYS 62 HB3 0.27 -0.02 0.02 -0.04 2.97 3.20 2dcdA1 CYS 63 H -0.35 0.33 -0.08 -0.55 8.50 7.85 2dcdA1 CYS 63 HA -0.80 0.09 0.41 -0.75 4.58 3.53 2dcdA1 CYS 63 HB2 -0.95 0.04 0.08 -0.04 2.97 2.10 2dcdA1 CYS 63 HB3 -0.13 0.04 0.04 -0.04 2.97 2.87 2dcdA1 GLY 64 H -0.06 0.12 -0.27 -0.55 8.43 7.68 2dcdA1 GLY 64 HA2 -0.02 0.07 0.21 -0.51 4.01 3.76 2dcdA1 GLY 64 HA3 0.00 0.12 0.44 -0.51 4.01 4.07 2dcdA1 GLY 65 H 0.00 0.16 0.16 -0.55 8.43 8.21 2dcdA1 GLY 65 HA2 -0.03 0.29 0.44 -0.51 4.01 4.21 2dcdA1 GLY 65 HA3 0.01 0.04 0.36 -0.51 4.01 3.92 2dcdA1 GLU 66 H 0.04 0.21 -0.28 -0.55 8.60 8.02 2dcdA1 GLU 66 HA 0.07 0.03 0.35 -0.75 4.29 3.98 2dcdA1 GLU 66 HB2 0.09 0.00 0.08 -0.04 2.09 2.22 2dcdA1 GLU 66 HB3 0.11 0.09 -0.08 -0.04 1.99 2.08 2dcdA1 GLU 66 HG2 0.08 -0.04 0.07 -0.04 2.34 2.41 2dcdA1 GLU 66 HG3 0.12 0.02 -0.00 -0.04 2.34 2.44 2dcdA1 CYS 67 H -0.08 0.55 -0.57 -0.55 8.50 7.85 2dcdA1 CYS 67 HA -0.00 0.12 0.90 -0.75 4.58 4.85 2dcdA1 CYS 67 HB2 -0.37 0.12 -0.14 -0.04 2.97 2.54 2dcdA1 CYS 67 HB3 -0.95 -0.14 0.02 -0.04 2.97 1.86 2dcdA1 GLY 68 H -0.14 0.45 -0.11 -0.55 8.43 8.08 2dcdA1 GLY 68 HA2 -0.44 0.03 0.27 -0.51 4.01 3.37 2dcdA1 GLY 68 HA3 -1.09 0.10 1.08 -0.51 4.01 3.60 2dcdA1 ASP 69 H -0.53 0.83 0.21 -0.55 8.40 8.36 2dcdA1 ASP 69 HA -0.13 0.15 0.83 -0.75 4.63 4.74 2dcdA1 ASP 69 HB2 -0.13 -0.00 -0.22 -0.04 2.71 2.32 2dcdA1 ASP 69 HB3 -0.13 0.04 0.04 -0.04 2.70 2.61 2dcdA1 GLY 70 H -0.08 0.17 -0.15 -0.55 8.43 7.82 2dcdA1 GLY 70 HA2 0.49 0.15 0.30 -0.51 4.01 4.44 2dcdA1 GLY 70 HA3 0.15 0.02 0.35 -0.51 4.01 4.02 2dcdA1 CYS 71 H 0.11 0.15 0.16 -0.55 8.50 8.37 2dcdA1 CYS 71 HA 0.17 -0.02 0.21 -0.75 4.58 4.19 2dcdA1 CYS 71 HB2 0.04 0.04 0.07 -0.04 2.97 3.08 2dcdA1 CYS 71 HB3 0.04 -0.02 0.20 -0.04 2.97 3.16 2dcdA1 ASN 72 H 0.06 0.61 -0.40 -0.55 8.53 8.26 2dcdA1 ASN 72 HA 0.02 0.11 0.83 -0.75 4.76 4.97 2dcdA1 ASN 72 HB2 -0.02 0.25 0.18 -0.04 2.88 3.24 2dcdA1 ASN 72 HB3 -0.04 -0.06 0.11 -0.04 2.79 2.76 2dcdA1 ASN 72 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.99 2dcdA1 ASN 72 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.74 2dcdA1 GLY 73 H 0.14 0.44 -0.29 -0.55 8.43 8.17 2dcdA1 GLY 73 HA2 0.15 0.02 0.41 -0.51 4.01 4.08 2dcdA1 GLY 73 HA3 -0.08 0.18 0.92 -0.51 4.01 4.52 2dcdA1 GLY 74 H -0.32 0.15 0.21 -0.55 8.43 7.92 2dcdA1 GLY 74 HA2 -1.36 0.10 0.87 -0.51 4.01 3.11 2dcdA1 GLY 74 HA3 -2.44 0.05 0.35 -0.51 4.01 1.45 2dcdA1 PHE 75 H -0.78 0.61 0.18 -0.55 8.34 7.80 2dcdA1 PHE 75 HA -0.05 0.21 0.88 -0.75 4.62 4.92 2dcdA1 PHE 75 HB2 -0.08 -0.03 0.16 -0.04 3.15 3.16 2dcdA1 PHE 75 HB3 -0.03 -0.01 0.03 -0.04 3.06 3.00 2dcdA1 PHE 75 HD2 -0.11 0.08 -0.20 -0.04 7.28 7.00 2dcdA1 PHE 75 HE2 -0.10 0.07 -0.11 -0.04 7.38 7.19 2dcdA1 PHE 75 HZ -0.09 0.01 -0.09 -0.04 7.32 7.10 2dcdA1 PRO 76 HA 0.37 0.13 0.39 -0.51 4.44 4.81 2dcdA1 PRO 76 HB2 0.15 0.03 0.04 -0.04 2.28 2.47 2dcdA1 PRO 76 HB3 0.24 0.10 0.01 -0.04 2.02 2.33 2dcdA1 PRO 76 HG2 0.13 0.09 -0.00 -0.04 2.03 2.20 2dcdA1 PRO 76 HG3 0.22 -0.01 0.04 -0.04 2.03 2.24 2dcdA1 PRO 76 HD2 0.17 0.11 0.19 -0.04 3.68 4.10 2dcdA1 PRO 76 HD3 0.16 0.31 0.19 -0.04 3.65 4.26 2dcdA1 SER 77 H 0.17 0.15 -0.16 -0.55 8.46 8.07 2dcdA1 SER 77 HA 0.18 0.10 0.32 -0.75 4.49 4.34 2dcdA1 SER 77 HB2 0.07 0.05 -0.05 -0.04 3.95 3.98 2dcdA1 SER 77 HB3 0.05 0.04 0.00 -0.04 3.93 3.97 2dcdA1 GLY 78 H 0.23 0.17 -0.40 -0.55 8.43 7.88 2dcdA1 GLY 78 HA2 0.18 0.05 0.43 -0.51 4.01 4.16 2dcdA1 GLY 78 HA3 0.19 0.19 0.33 -0.51 4.01 4.21 2dcdA1 ALA 79 H 0.32 0.39 -0.18 -0.55 8.40 8.39 2dcdA1 ALA 79 HA 0.30 0.01 0.35 -0.75 4.34 4.25 2dcdA1 ALA 79 HB3 0.31 0.04 0.03 -0.04 1.41 1.75 2dcdA1 TRP 80 H 0.57 0.37 -0.19 -0.55 7.97 8.17 2dcdA1 TRP 80 HA 0.25 0.06 0.37 -0.75 4.62 4.55 2dcdA1 TRP 80 HB2 0.09 0.06 0.02 -0.04 3.23 3.37 2dcdA1 TRP 80 HB3 0.17 0.02 -0.01 -0.04 3.23 3.37 2dcdA1 TRP 80 HD1 0.06 0.31 -0.05 -0.04 7.22 7.50 2dcdA1 TRP 80 HE1 -0.04 -0.04 -0.09 -0.04 10.20 9.99 2dcdA1 TRP 80 HE3 0.27 0.02 -0.23 -0.04 7.59 7.62 2dcdA1 TRP 80 HZ2 -0.13 0.02 0.01 -0.04 7.44 7.29 2dcdA1 TRP 80 HZ3 -0.06 0.19 -0.07 -0.04 7.13 7.15 2dcdA1 TRP 80 HH2 -0.17 0.17 -0.12 -0.04 7.19 7.03 2dcdA1 ASN 81 H 0.34 0.31 -0.50 -0.55 8.53 8.13 2dcdA1 ASN 81 HA 0.21 0.05 0.43 -0.75 4.76 4.70 2dcdA1 ASN 81 HB2 0.22 0.21 0.19 -0.04 2.88 3.46 2dcdA1 ASN 81 HB3 0.17 -0.05 -0.05 -0.04 2.79 2.81 2dcdA1 ASN 81 HD21 0.09 -0.05 -0.06 -0.04 7.03 6.97 2dcdA1 ASN 81 HD22 0.11 -0.01 -0.02 -0.04 7.74 7.78 2dcdA1 PHE 82 H 0.38 0.51 -0.11 -0.55 8.34 8.56 2dcdA1 PHE 82 HA 0.11 -0.01 0.41 -0.75 4.62 4.37 2dcdA1 PHE 82 HB2 0.13 0.01 0.09 -0.04 3.15 3.34 2dcdA1 PHE 82 HB3 0.13 0.18 0.11 -0.04 3.06 3.44 2dcdA1 PHE 82 HD2 0.07 0.00 -0.10 -0.04 7.28 7.21 2dcdA1 PHE 82 HE2 0.05 0.05 -0.16 -0.04 7.38 7.27 2dcdA1 PHE 82 HZ 0.08 -0.01 -0.20 -0.04 7.32 7.15 2dcdA1 TRP 83 H 0.40 0.36 -0.41 -0.55 7.97 7.76 2dcdA1 TRP 83 HA -0.17 0.03 0.26 -0.75 4.62 3.98 2dcdA1 TRP 83 HB2 -0.13 -0.01 -0.01 -0.04 3.23 3.04 2dcdA1 TRP 83 HB3 -0.01 0.20 0.03 -0.04 3.23 3.40 2dcdA1 TRP 83 HD1 -0.17 -0.01 0.06 -0.04 7.22 7.06 2dcdA1 TRP 83 HE1 -0.05 0.05 -0.34 -0.04 10.20 9.82 2dcdA1 TRP 83 HE3 0.18 0.06 -0.08 -0.04 7.59 7.70 2dcdA1 TRP 83 HZ2 0.00 0.09 -0.14 -0.04 7.44 7.34 2dcdA1 TRP 83 HZ3 0.37 -0.06 -0.38 -0.04 7.13 7.01 2dcdA1 TRP 83 HH2 0.09 0.07 -0.38 -0.04 7.19 6.93 2dcdA1 THR 84 H 0.13 0.32 -0.41 -0.55 8.28 7.76 2dcdA1 THR 84 HA -0.23 0.14 0.72 -0.75 4.39 4.26 2dcdA1 THR 84 HB -0.05 0.02 -0.07 -0.04 4.32 4.18 2dcdA1 THR 84 HG23 -0.02 -0.01 -0.28 -0.04 1.22 0.87 2dcdA1 LYS 85 H -0.01 0.29 -0.15 -0.55 8.42 8.00 2dcdA1 LYS 85 HA 0.04 0.10 0.67 -0.75 4.32 4.37 2dcdA1 LYS 85 HB2 0.04 0.13 0.11 -0.04 1.87 2.11 2dcdA1 LYS 85 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.73 2dcdA1 LYS 85 HG2 0.06 -0.07 -0.03 -0.04 1.46 1.38 2dcdA1 LYS 85 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2dcdA1 LYS 85 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.59 2dcdA1 LYS 85 HD3 0.03 0.06 -0.12 -0.04 1.68 1.62 2dcdA1 LYS 85 HE2 0.09 0.27 -0.06 -0.04 2.99 3.24 2dcdA1 LYS 85 HE3 0.08 -0.07 -0.07 -0.04 2.99 2.89 2dcdA1 LYS 86 H -0.44 0.53 0.22 -0.55 8.42 8.18 2dcdA1 LYS 86 HA -0.06 0.14 0.85 -0.75 4.32 4.50 2dcdA1 LYS 86 HB2 -1.42 0.08 0.03 -0.04 1.87 0.52 2dcdA1 LYS 86 HB3 -0.31 -0.06 0.05 -0.04 1.79 1.44 2dcdA1 LYS 86 HG2 -0.21 -0.08 -0.06 -0.04 1.46 1.07 2dcdA1 LYS 86 HG3 -0.02 -0.00 -0.03 -0.04 1.46 1.37 2dcdA1 LYS 86 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2dcdA1 LYS 86 HD3 -0.01 0.15 -0.17 -0.04 1.68 1.61 2dcdA1 LYS 86 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.89 2dcdA1 LYS 86 HE3 0.09 -0.02 -0.03 -0.04 2.99 2.99 2dcdA1 GLY 87 H -0.47 0.17 -0.10 -0.55 8.43 7.49 2dcdA1 GLY 87 HA2 -0.53 0.31 0.42 -0.51 4.01 3.71 2dcdA1 GLY 87 HA3 -1.47 0.01 0.23 -0.51 4.01 2.26 2dcdA1 LEU 88 H -0.07 0.54 0.31 -0.55 8.37 8.60 2dcdA1 LEU 88 HA -0.03 0.10 0.79 -0.75 4.35 4.46 2dcdA1 LEU 88 HB2 -0.00 0.04 0.06 -0.04 1.64 1.70 2dcdA1 LEU 88 HB3 -0.05 0.00 0.02 -0.04 1.64 1.57 2dcdA1 LEU 88 HG 0.16 0.00 -0.56 -0.04 1.64 1.20 2dcdA1 LEU 88 HD13 -0.31 -0.00 -0.13 -0.04 0.93 0.45 2dcdA1 LEU 88 HD23 0.21 0.01 -0.14 -0.04 0.89 0.93 2dcdA1 VAL 89 H -0.07 0.05 0.08 -0.55 8.24 7.75 2dcdA1 VAL 89 HA 0.01 0.53 0.62 -0.75 4.13 4.54 2dcdA1 VAL 89 HB -0.08 -0.09 0.12 -0.04 2.12 2.03 2dcdA1 VAL 89 HG13 -0.50 -0.02 -0.22 -0.04 0.97 0.20 2dcdA1 VAL 89 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 2dcdA1 SER 90 H -0.01 0.13 0.20 -0.55 8.46 8.24 2dcdA1 SER 90 HA -0.11 0.26 0.71 -0.75 4.49 4.59 2dcdA1 SER 90 HB2 -0.07 0.00 0.08 -0.04 3.95 3.92 2dcdA1 SER 90 HB3 -0.00 0.13 0.06 -0.04 3.93 4.08 2dcdA1 GLY 91 H -0.12 0.84 0.11 -0.55 8.43 8.71 2dcdA1 GLY 91 HA2 -0.13 0.13 0.20 -0.51 4.01 3.70 2dcdA1 GLY 91 HA3 -0.10 0.20 0.11 -0.51 4.01 3.71 2dcdA1 GLY 92 H -0.06 0.49 0.10 -0.55 8.43 8.41 2dcdA1 GLY 92 HA2 -0.05 0.21 0.76 -0.51 4.01 4.42 2dcdA1 GLY 92 HA3 -0.02 -0.02 0.37 -0.51 4.01 3.82 2dcdA1 LEU 93 H 0.02 0.13 0.14 -0.55 8.37 8.11 2dcdA1 LEU 93 HA 0.11 0.05 0.43 -0.75 4.35 4.19 2dcdA1 LEU 93 HB2 0.07 0.02 0.05 -0.04 1.64 1.73 2dcdA1 LEU 93 HB3 0.12 0.06 0.13 -0.04 1.64 1.91 2dcdA1 LEU 93 HG 0.03 -0.05 0.10 -0.04 1.64 1.69 2dcdA1 LEU 93 HD13 0.06 0.03 0.04 -0.04 0.93 1.01 2dcdA1 LEU 93 HD23 0.07 0.02 0.07 -0.04 0.89 1.00 2dcdA1 TYR 94 H 0.30 0.11 0.17 -0.55 8.29 8.32 2dcdA1 TYR 94 HA 0.04 0.39 0.50 -0.75 4.56 4.74 2dcdA1 TYR 94 HB2 0.14 0.11 -0.08 -0.04 3.06 3.20 2dcdA1 TYR 94 HB3 0.09 -0.08 0.12 -0.04 2.98 3.08 2dcdA1 TYR 94 HD2 -0.02 -0.05 -0.40 -0.04 7.15 6.64 2dcdA1 TYR 94 HE2 -0.03 0.08 -0.09 -0.04 6.85 6.77 2dcdA1 ASN 95 H -0.51 0.21 0.17 -0.55 8.53 7.86 2dcdA1 ASN 95 HA -0.46 0.01 0.31 -0.75 4.76 3.87 2dcdA1 ASN 95 HB2 -0.55 -0.06 -0.44 -0.04 2.88 1.79 2dcdA1 ASN 95 HB3 -0.03 0.10 0.12 -0.04 2.79 2.94 2dcdA1 ASN 95 HD21 0.09 -0.02 0.04 -0.04 7.03 7.10 2dcdA1 ASN 95 HD22 0.10 0.02 0.17 -0.04 7.74 7.99 2dcdA1 SER 96 H -0.09 0.41 -0.37 -0.55 8.46 7.86 2dcdA1 SER 96 HA 0.07 0.18 0.51 -0.75 4.49 4.50 2dcdA1 SER 96 HB2 0.03 0.00 0.04 -0.04 3.95 3.99 2dcdA1 SER 96 HB3 0.03 -0.01 -0.08 -0.04 3.93 3.83 2dcdA1 HIS 97 H -0.24 0.04 -0.14 -0.55 8.41 7.53 2dcdA1 HIS 97 HA -0.04 0.03 0.21 -0.75 4.63 4.09 2dcdA1 HIS 97 HB2 -0.01 0.24 -0.09 -0.04 3.26 3.36 2dcdA1 HIS 97 HB3 -0.00 0.01 0.16 -0.04 3.20 3.32 2dcdA1 HIS 97 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.94 2dcdA1 HIS 97 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.61 2dcdA1 VAL 98 H -0.01 -0.07 -0.40 -0.55 8.24 7.21 2dcdA1 VAL 98 HA 0.04 0.23 0.79 -0.75 4.13 4.44 2dcdA1 VAL 98 HB -0.01 -0.19 0.05 -0.04 2.12 1.93 2dcdA1 VAL 98 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 2dcdA1 VAL 98 HG23 0.04 0.08 -0.11 -0.04 0.95 0.91 2dcdA1 GLY 99 H -0.00 0.18 0.05 -0.55 8.43 8.11 2dcdA1 GLY 99 HA2 -0.36 0.07 0.23 -0.51 4.01 3.44 2dcdA1 GLY 99 HA3 -0.22 -0.01 0.11 -0.51 4.01 3.38 2dcdA1 CYS 100 H -0.62 0.08 0.00 -0.55 8.50 7.41 2dcdA1 CYS 100 HA -0.65 0.00 0.39 -0.75 4.58 3.57 2dcdA1 CYS 100 HB2 -0.22 0.02 0.07 -0.04 2.97 2.80 2dcdA1 CYS 100 HB3 -0.15 0.11 0.19 -0.04 2.97 3.07 2dcdA1 ARG 101 H -0.14 0.66 0.13 -0.55 8.46 8.55 2dcdA1 ARG 101 HA -0.06 0.25 0.96 -0.75 4.34 4.74 2dcdA1 ARG 101 HB2 0.00 -0.13 0.07 -0.04 1.90 1.81 2dcdA1 ARG 101 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 2dcdA1 ARG 101 HG2 0.04 0.18 -0.04 -0.04 1.67 1.80 2dcdA1 ARG 101 HG3 0.10 -0.13 -0.35 -0.04 1.67 1.25 2dcdA1 ARG 101 HD2 0.21 0.10 0.01 -0.04 3.22 3.50 2dcdA1 ARG 101 HD3 0.17 -0.17 -0.07 -0.04 3.22 3.11 2dcdA1 PRO 102 HA -0.03 0.04 0.41 -0.51 4.44 4.35 2dcdA1 PRO 102 HB2 -0.13 0.00 -0.07 -0.04 2.28 2.04 2dcdA1 PRO 102 HB3 -0.08 0.03 0.03 -0.04 2.02 1.96 2dcdA1 PRO 102 HG2 -0.16 -0.04 -0.05 -0.04 2.03 1.74 2dcdA1 PRO 102 HG3 -0.10 0.25 -0.15 -0.04 2.03 1.99 2dcdA1 PRO 102 HD2 -0.10 0.08 0.08 -0.04 3.68 3.70 2dcdA1 PRO 102 HD3 -0.11 0.33 -0.34 -0.04 3.65 3.49 2dcdA1 TYR 103 H 0.14 0.65 0.11 -0.55 8.29 8.65 2dcdA1 TYR 103 HA 0.00 -0.05 0.39 -0.75 4.56 4.14 2dcdA1 TYR 103 HB2 0.05 0.06 0.11 -0.04 3.06 3.23 2dcdA1 TYR 103 HB3 0.14 -0.06 0.05 -0.04 2.98 3.07 2dcdA1 TYR 103 HD2 0.08 -0.00 -0.02 -0.04 7.15 7.16 2dcdA1 TYR 103 HE2 0.07 0.05 -0.21 -0.04 6.85 6.72 2dcdA1 SER 104 H -0.28 0.09 0.15 -0.55 8.46 7.88 2dcdA1 SER 104 HA 0.04 0.18 0.76 -0.75 4.49 4.71 2dcdA1 SER 104 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.01 2dcdA1 SER 104 HB3 -0.07 0.08 0.04 -0.04 3.93 3.94 2dcdA1 ILE 105 H -0.85 0.03 -0.17 -0.55 8.25 6.71 2dcdA1 ILE 105 HA -0.19 0.22 0.83 -0.75 4.18 4.28 2dcdA1 ILE 105 HB -0.55 0.00 -0.00 -0.04 1.89 1.30 2dcdA1 ILE 105 HG12 -0.18 0.09 -0.08 -0.04 1.49 1.27 2dcdA1 ILE 105 HG13 -0.45 -0.19 -0.14 -0.04 1.21 0.38 2dcdA1 ILE 105 HG23 -0.10 0.04 -0.15 -0.04 0.93 0.68 2dcdA1 ILE 105 HD13 -0.10 0.01 -0.08 -0.04 0.88 0.67 2dcdA1 PRO 106 HA -1.35 0.06 0.36 -0.51 4.44 3.00 2dcdA1 PRO 106 HB2 -0.29 0.01 0.01 -0.04 2.28 1.96 2dcdA1 PRO 106 HB3 -0.50 0.05 0.08 -0.04 2.02 1.61 2dcdA1 PRO 106 HG2 -0.20 0.02 0.09 -0.04 2.03 1.89 2dcdA1 PRO 106 HG3 -0.46 0.06 0.07 -0.04 2.03 1.65 2dcdA1 PRO 106 HD2 -0.21 0.04 0.17 -0.04 3.68 3.64 2dcdA1 PRO 106 HD3 -0.18 0.29 0.35 -0.04 3.65 4.07 2dcdA1 PRO 107 HA 0.01 -0.01 0.47 -0.51 4.44 4.40 2dcdA1 PRO 107 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 2dcdA1 PRO 107 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 2dcdA1 PRO 107 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 2dcdA1 PRO 107 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 2dcdA1 PRO 107 HD2 -0.39 0.09 0.19 -0.04 3.68 3.53 2dcdA1 PRO 107 HD3 -0.08 0.11 0.17 -0.04 3.65 3.81 2dcdA1 CYS 108 H -0.01 0.15 0.14 -0.55 8.50 8.23 2dcdA1 CYS 108 HA -0.11 0.19 0.54 -0.75 4.58 4.45 2dcdA1 CYS 108 HB2 -0.25 0.10 -0.23 -0.04 2.97 2.55 2dcdA1 CYS 108 HB3 -0.18 0.12 -0.33 -0.04 2.97 2.54 2dcdA1 GLU 109 H -0.15 0.63 0.01 -0.55 8.60 8.54 2dcdA1 GLU 109 HA 0.00 0.06 0.47 -0.75 4.29 4.07 2dcdA1 GLU 109 HB2 -0.10 -0.10 0.08 -0.04 2.09 1.92 2dcdA1 GLU 109 HB3 -0.03 0.34 -0.09 -0.04 1.99 2.17 2dcdA1 GLU 109 HG2 -0.04 0.15 -0.37 -0.04 2.34 2.03 2dcdA1 GLU 109 HG3 -0.02 -0.02 -0.17 -0.04 2.34 2.08 2dcdA1 HIS 110 H 0.15 0.29 0.12 -0.55 8.41 8.42 2dcdA1 HIS 110 HA -0.51 0.06 0.81 -0.75 4.63 4.24 2dcdA1 HIS 110 HB2 -0.04 0.13 0.26 -0.04 3.26 3.57 2dcdA1 HIS 110 HB3 -0.94 -0.01 0.06 -0.04 3.20 2.27 2dcdA1 HIS 110 HD2 -0.01 0.22 0.01 -0.04 6.97 7.15 2dcdA1 HIS 110 HE1 -0.21 0.24 0.00 -0.04 7.75 7.74 2dcdA1 HIS 111 H -0.53 0.19 0.11 -0.55 8.41 7.64 2dcdA1 HIS 111 HA -0.03 -0.01 0.30 -0.75 4.63 4.14 2dcdA1 HIS 111 HB2 0.19 0.25 0.05 -0.04 3.26 3.72 2dcdA1 HIS 111 HB3 0.08 -0.02 0.18 -0.04 3.20 3.39 2dcdA1 HIS 111 HD2 -1.00 0.07 -0.29 -0.04 6.97 5.71 2dcdA1 HIS 111 HE1 -0.23 0.01 -0.03 -0.04 7.75 7.45 2dcdA1 VAL 112 H 0.04 0.18 -0.38 -0.55 8.24 7.52 2dcdA1 VAL 112 HA 0.09 0.11 0.57 -0.75 4.13 4.14 2dcdA1 VAL 112 HB 0.09 0.04 0.11 -0.04 2.12 2.32 2dcdA1 VAL 112 HG13 0.23 0.07 -0.06 -0.04 0.97 1.17 2dcdA1 VAL 112 HG23 0.16 -0.02 -0.35 -0.04 0.95 0.70 2dcdA1 ASN 113 H 0.03 0.15 0.14 -0.55 8.53 8.31 2dcdA1 ASN 113 HA -0.00 0.14 0.73 -0.75 4.76 4.87 2dcdA1 ASN 113 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 2dcdA1 ASN 113 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 2dcdA1 ASN 113 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.97 2dcdA1 ASN 113 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2dcdA1 GLY 114 H -0.00 0.37 0.21 -0.55 8.43 8.46 2dcdA1 GLY 114 HA2 0.02 0.08 0.36 -0.51 4.01 3.95 2dcdA1 GLY 114 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 2dcdA1 SER 115 H 0.02 0.12 0.12 -0.55 8.46 8.18 2dcdA1 SER 115 HA 0.00 0.14 0.55 -0.75 4.49 4.43 2dcdA1 SER 115 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 2dcdA1 SER 115 HB3 0.01 -0.02 0.08 -0.04 3.93 3.97 2dcdA1 ARG 116 H 0.00 -0.07 -0.24 -0.55 8.46 7.60 2dcdA1 ARG 116 HA -0.02 0.18 0.62 -0.75 4.34 4.37 2dcdA1 ARG 116 HB2 -0.01 -0.12 -0.15 -0.04 1.90 1.58 2dcdA1 ARG 116 HB3 -0.04 0.16 -0.09 -0.04 1.80 1.80 2dcdA1 ARG 116 HG2 -0.01 0.10 -0.07 -0.04 1.67 1.66 2dcdA1 ARG 116 HG3 0.01 -0.09 -0.14 -0.04 1.67 1.41 2dcdA1 ARG 116 HD2 0.00 -0.01 -0.47 -0.04 3.22 2.70 2dcdA1 ARG 116 HD3 0.03 0.00 -0.14 -0.04 3.22 3.08 2dcdA1 PRO 117 HA -0.06 0.12 0.48 -0.51 4.44 4.47 2dcdA1 PRO 117 HB2 -0.09 0.03 -0.00 -0.04 2.28 2.17 2dcdA1 PRO 117 HB3 -0.06 0.03 0.10 -0.04 2.02 2.04 2dcdA1 PRO 117 HG2 -0.06 0.03 0.08 -0.04 2.03 2.03 2dcdA1 PRO 117 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 2dcdA1 PRO 117 HD2 -0.07 0.21 0.21 -0.04 3.68 3.98 2dcdA1 PRO 117 HD3 -0.04 0.10 0.22 -0.04 3.65 3.90 2dcdA1 PRO 118 HA -0.15 0.03 0.59 -0.51 4.44 4.40 2dcdA1 PRO 118 HB2 -0.13 0.10 0.04 -0.04 2.28 2.25 2dcdA1 PRO 118 HB3 -0.09 0.01 0.14 -0.04 2.02 2.04 2dcdA1 PRO 118 HG2 -0.09 0.02 0.05 -0.04 2.03 1.97 2dcdA1 PRO 118 HG3 -0.07 0.02 0.08 -0.04 2.03 2.02 2dcdA1 PRO 118 HD2 -0.07 0.05 0.23 -0.04 3.68 3.85 2dcdA1 PRO 118 HD3 -0.06 0.16 0.21 -0.04 3.65 3.91 2dcdA1 CYS 119 H -0.32 0.49 0.23 -0.55 8.50 8.36 2dcdA1 CYS 119 HA -0.26 0.05 0.37 -0.75 4.58 3.98 2dcdA1 CYS 119 HB2 -0.51 0.02 0.06 -0.04 2.97 2.49 2dcdA1 CYS 119 HB3 -0.40 -0.14 -0.07 -0.04 2.97 2.32 2dcdA1 THR 120 H -0.17 0.12 0.14 -0.55 8.28 7.83 2dcdA1 THR 120 HA -0.13 0.24 0.81 -0.75 4.39 4.56 2dcdA1 THR 120 HB -0.08 -0.02 0.20 -0.04 4.32 4.38 2dcdA1 THR 120 HG23 -0.09 0.03 -0.02 -0.04 1.22 1.10 2dcdA1 GLY 121 H -0.18 0.01 -0.19 -0.55 8.43 7.53 2dcdA1 GLY 121 HA2 -0.12 -0.02 0.23 -0.51 4.01 3.60 2dcdA1 GLY 121 HA3 -0.11 0.09 0.22 -0.51 4.01 3.70 2dcdA1 GLU 122 H -0.07 0.79 -0.57 -0.55 8.60 8.20 2dcdA1 GLU 122 HA -0.04 0.08 0.70 -0.75 4.29 4.28 2dcdA1 GLU 122 HB2 -0.05 -0.02 0.18 -0.04 2.09 2.16 2dcdA1 GLU 122 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 2dcdA1 GLU 122 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.24 2dcdA1 GLU 122 HG3 -0.05 0.20 0.14 -0.04 2.34 2.59 2dcdA1 GLY 123 H -0.02 0.28 0.17 -0.55 8.43 8.31 2dcdA1 GLY 123 HA2 -0.04 0.04 0.74 -0.51 4.01 4.24 2dcdA1 GLY 123 HA3 -0.04 0.32 0.34 -0.51 4.01 4.13 2dcdA1 ASP 124 H -0.03 0.12 0.12 -0.55 8.40 8.07 2dcdA1 ASP 124 HA -0.01 0.08 0.62 -0.75 4.63 4.57 2dcdA1 ASP 124 HB2 -0.02 0.01 -0.03 -0.04 2.71 2.63 2dcdA1 ASP 124 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 2dcdA1 THR 125 H 0.01 0.10 0.15 -0.55 8.28 7.99 2dcdA1 THR 125 HA 0.03 0.08 0.52 -0.75 4.39 4.26 2dcdA1 THR 125 HB 0.02 0.01 0.13 -0.04 4.32 4.44 2dcdA1 THR 125 HG23 0.06 0.09 -0.07 -0.04 1.22 1.26 2dcdA1 PRO 126 HA -0.02 0.02 0.39 -0.51 4.44 4.32 2dcdA1 PRO 126 HB2 -0.03 0.08 -0.03 -0.04 2.28 2.25 2dcdA1 PRO 126 HB3 -0.05 0.01 0.09 -0.04 2.02 2.02 2dcdA1 PRO 126 HG2 -0.11 -0.07 0.02 -0.04 2.03 1.83 2dcdA1 PRO 126 HG3 -0.08 0.09 0.02 -0.04 2.03 2.02 2dcdA1 PRO 126 HD2 0.00 0.04 0.10 -0.04 3.68 3.78 2dcdA1 PRO 126 HD3 -0.01 0.22 0.26 -0.04 3.65 4.07 2dcdA1 LYS 127 H -0.02 0.04 0.11 -0.55 8.42 8.00 2dcdA1 LYS 127 HA -0.01 0.11 0.42 -0.75 4.32 4.10 2dcdA1 LYS 127 HB2 -0.02 -0.03 -0.00 -0.04 1.87 1.77 2dcdA1 LYS 127 HB3 -0.02 0.05 -0.09 -0.04 1.79 1.69 2dcdA1 LYS 127 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 2dcdA1 LYS 127 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 2dcdA1 LYS 127 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2dcdA1 LYS 127 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2dcdA1 LYS 127 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2dcdA1 LYS 127 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2dcdA1 CYS 128 H -0.01 0.15 0.08 -0.55 8.50 8.17 2dcdA1 CYS 128 HA -0.00 0.09 0.51 -0.75 4.58 4.42 2dcdA1 CYS 128 HB2 0.01 0.48 -0.24 -0.04 2.97 3.18 2dcdA1 CYS 128 HB3 0.01 -0.08 0.17 -0.04 2.97 3.02 2dcdA1 SER 129 H -0.04 0.30 0.00 -0.55 8.46 8.18 2dcdA1 SER 129 HA -0.09 0.12 0.80 -0.75 4.49 4.57 2dcdA1 SER 129 HB2 -0.05 -0.01 -0.10 -0.04 3.95 3.74 2dcdA1 SER 129 HB3 -0.05 0.05 0.07 -0.04 3.93 3.96 2dcdA1 LYS 130 H -0.22 0.18 0.01 -0.55 8.42 7.83 2dcdA1 LYS 130 HA -1.46 0.21 0.68 -0.75 4.32 2.98 2dcdA1 LYS 130 HB2 -0.26 -0.02 0.16 -0.04 1.87 1.71 2dcdA1 LYS 130 HB3 -0.68 -0.02 0.11 -0.04 1.79 1.16 2dcdA1 LYS 130 HG2 -0.34 0.05 -0.22 -0.04 1.46 0.91 2dcdA1 LYS 130 HG3 -0.16 0.03 -0.10 -0.04 1.46 1.18 2dcdA1 LYS 130 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2dcdA1 LYS 130 HD3 0.11 0.02 -0.04 -0.04 1.68 1.72 2dcdA1 LYS 130 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 2dcdA1 LYS 130 HE3 0.12 0.04 -0.07 -0.04 2.99 3.03 2dcdA1 THR 131 H -0.23 0.57 -0.28 -0.55 8.28 7.78 2dcdA1 THR 131 HA 0.05 -0.02 0.67 -0.75 4.39 4.33 2dcdA1 THR 131 HB 0.02 0.06 0.06 -0.04 4.32 4.41 2dcdA1 THR 131 HG23 -0.04 -0.03 -0.23 -0.04 1.22 0.87 2dcdA1 CYS 132 H 0.13 0.02 0.13 -0.55 8.50 8.23 2dcdA1 CYS 132 HA 0.08 0.27 0.76 -0.75 4.58 4.94 2dcdA1 CYS 132 HB2 0.23 0.02 0.02 -0.04 2.97 3.20 2dcdA1 CYS 132 HB3 0.17 0.05 0.13 -0.04 2.97 3.29 2dcdA1 GLU 133 H -0.00 0.52 0.32 -0.55 8.60 8.89 2dcdA1 GLU 133 HA 0.02 0.03 0.44 -0.75 4.29 4.03 2dcdA1 GLU 133 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2dcdA1 GLU 133 HB3 -0.04 0.04 0.14 -0.04 1.99 2.09 2dcdA1 GLU 133 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2dcdA1 GLU 133 HG3 0.11 0.01 -0.33 -0.04 2.34 2.09 2dcdA1 PRO 134 HA 0.06 0.02 0.49 -0.51 4.44 4.50 2dcdA1 PRO 134 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 2dcdA1 PRO 134 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2dcdA1 PRO 134 HG2 0.06 0.04 0.12 -0.04 2.03 2.21 2dcdA1 PRO 134 HG3 0.04 0.02 0.09 -0.04 2.03 2.13 2dcdA1 PRO 134 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 2dcdA1 PRO 134 HD3 0.03 0.13 0.19 -0.04 3.65 3.95 2dcdA1 GLY 135 H 0.06 0.12 0.14 -0.55 8.43 8.21 2dcdA1 GLY 135 HA2 0.04 -0.05 0.34 -0.51 4.01 3.83 2dcdA1 GLY 135 HA3 0.06 0.16 0.64 -0.51 4.01 4.36 2dcdA1 TYR 136 H 0.19 0.40 -0.40 -0.55 8.29 7.93 2dcdA1 TYR 136 HA 0.03 0.10 0.61 -0.75 4.56 4.54 2dcdA1 TYR 136 HB2 0.03 0.05 -0.12 -0.04 3.06 2.98 2dcdA1 TYR 136 HB3 0.03 0.07 -0.05 -0.04 2.98 3.00 2dcdA1 TYR 136 HD2 0.03 0.00 -0.18 -0.04 7.15 6.96 2dcdA1 TYR 136 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.69 2dcdA1 SER 137 H -1.06 0.28 0.19 -0.55 8.46 7.32 2dcdA1 SER 137 HA -0.20 0.11 0.62 -0.75 4.49 4.26 2dcdA1 SER 137 HB2 -0.22 0.01 -0.01 -0.04 3.95 3.68 2dcdA1 SER 137 HB3 -0.14 -0.07 0.03 -0.04 3.93 3.71 2dcdA1 PRO 138 HA -0.08 0.05 0.29 -0.51 4.44 4.19 2dcdA1 PRO 138 HB2 -0.00 -0.15 0.13 -0.04 2.28 2.21 2dcdA1 PRO 138 HB3 -0.04 0.04 0.08 -0.04 2.02 2.07 2dcdA1 PRO 138 HG2 0.04 0.07 -0.33 -0.04 2.03 1.77 2dcdA1 PRO 138 HG3 -0.01 0.16 -0.09 -0.04 2.03 2.05 2dcdA1 PRO 138 HD2 -0.03 0.11 0.30 -0.04 3.68 4.02 2dcdA1 PRO 138 HD3 -0.09 0.10 0.11 -0.04 3.65 3.73 2dcdA1 SER 139 H 0.03 0.08 0.10 -0.55 8.46 8.12 2dcdA1 SER 139 HA 0.12 0.17 0.47 -0.75 4.49 4.49 2dcdA1 SER 139 HB2 0.10 -0.01 0.15 -0.04 3.95 4.15 2dcdA1 SER 139 HB3 0.05 0.08 0.13 -0.04 3.93 4.15 2dcdA1 TYR 140 H 0.23 0.13 0.11 -0.55 8.29 8.21 2dcdA1 TYR 140 HA 0.07 0.10 0.21 -0.75 4.56 4.19 2dcdA1 TYR 140 HB2 0.04 -0.09 -0.22 -0.04 3.06 2.75 2dcdA1 TYR 140 HB3 0.04 0.01 -0.00 -0.04 2.98 2.98 2dcdA1 TYR 140 HD2 0.03 0.01 -0.23 -0.04 7.15 6.91 2dcdA1 TYR 140 HE2 0.03 0.03 -0.10 -0.04 6.85 6.77 2dcdA1 LYS 141 H 0.19 0.06 -0.15 -0.55 8.42 7.97 2dcdA1 LYS 141 HA -0.03 0.16 0.36 -0.75 4.32 4.06 2dcdA1 LYS 141 HB2 0.15 0.01 0.07 -0.04 1.87 2.05 2dcdA1 LYS 141 HB3 0.08 -0.08 0.03 -0.04 1.79 1.77 2dcdA1 LYS 141 HG2 0.05 0.04 -0.23 -0.04 1.46 1.28 2dcdA1 LYS 141 HG3 0.08 0.07 0.02 -0.04 1.46 1.58 2dcdA1 LYS 141 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.71 2dcdA1 LYS 141 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.61 2dcdA1 LYS 141 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 2dcdA1 LYS 141 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 2dcdA1 GLU 142 H 0.04 -0.01 -0.36 -0.55 8.60 7.72 2dcdA1 GLU 142 HA 0.00 0.13 0.46 -0.75 4.29 4.13 2dcdA1 GLU 142 HB2 0.02 -0.04 0.04 -0.04 2.09 2.06 2dcdA1 GLU 142 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 2dcdA1 GLU 142 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 2dcdA1 GLU 142 HG3 0.03 -0.10 0.01 -0.04 2.34 2.23 2dcdA1 ASP 143 H -0.04 0.31 -0.51 -0.55 8.40 7.62 2dcdA1 ASP 143 HA -0.02 0.18 0.69 -0.75 4.63 4.73 2dcdA1 ASP 143 HB2 0.16 0.08 -0.18 -0.04 2.71 2.73 2dcdA1 ASP 143 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 2dcdA1 LYS 144 H -0.12 0.23 -0.42 -0.55 8.42 7.56 2dcdA1 LYS 144 HA -0.20 -0.02 0.10 -0.75 4.32 3.44 2dcdA1 LYS 144 HB2 -0.02 0.08 0.04 -0.04 1.87 1.93 2dcdA1 LYS 144 HB3 -0.57 0.02 -0.18 -0.04 1.79 1.01 2dcdA1 LYS 144 HG2 -0.37 0.01 -0.07 -0.04 1.46 0.99 2dcdA1 LYS 144 HG3 -0.17 -0.00 -0.03 -0.04 1.46 1.22 2dcdA1 LYS 144 HD2 -0.45 0.17 -0.38 -0.04 1.69 0.99 2dcdA1 LYS 144 HD3 -0.34 -0.22 -0.43 -0.04 1.68 0.65 2dcdA1 LYS 144 HE2 -0.63 -0.15 -0.18 -0.04 2.99 1.99 2dcdA1 LYS 144 HE3 -0.12 0.06 -0.10 -0.04 2.99 2.79 2dcdA1 HIS 145 H -0.01 0.53 0.28 -0.55 8.41 8.66 2dcdA1 HIS 145 HA 0.08 0.15 0.87 -0.75 4.63 4.98 2dcdA1 HIS 145 HB2 0.09 0.01 0.21 -0.04 3.26 3.53 2dcdA1 HIS 145 HB3 0.21 0.03 0.00 -0.04 3.20 3.40 2dcdA1 HIS 145 HD2 0.08 0.05 -0.02 -0.04 6.97 7.04 2dcdA1 HIS 145 HE1 0.03 -0.13 -0.02 -0.04 7.75 7.58 2dcdA1 PHE 146 H 0.24 0.17 0.12 -0.55 8.34 8.31 2dcdA1 PHE 146 HA -0.32 0.30 1.04 -0.75 4.62 4.89 2dcdA1 PHE 146 HB2 -0.18 -0.08 0.04 -0.04 3.15 2.90 2dcdA1 PHE 146 HB3 -0.28 0.18 0.02 -0.04 3.06 2.94 2dcdA1 PHE 146 HD2 -0.15 0.10 -0.22 -0.04 7.28 6.98 2dcdA1 PHE 146 HE2 -0.11 0.12 -0.25 -0.04 7.38 7.10 2dcdA1 PHE 146 HZ -0.09 -0.04 -0.14 -0.04 7.32 7.01 2dcdA1 GLY 147 H -0.92 0.50 0.11 -0.55 8.43 7.57 2dcdA1 GLY 147 HA2 -1.58 0.09 0.84 -0.51 4.01 2.85 2dcdA1 GLY 147 HA3 -2.33 -0.00 0.14 -0.51 4.01 1.31 2dcdA1 CYS 148 H -0.36 0.80 0.26 -0.55 8.50 8.66 2dcdA1 CYS 148 HA -0.14 0.22 0.92 -0.75 4.58 4.82 2dcdA1 CYS 148 HB2 -0.10 0.12 -0.20 -0.04 2.97 2.75 2dcdA1 CYS 148 HB3 -0.06 -0.05 0.06 -0.04 2.97 2.88 2dcdA1 SER 149 H -0.12 0.29 0.09 -0.55 8.46 8.18 2dcdA1 SER 149 HA 0.06 0.09 0.47 -0.75 4.49 4.35 2dcdA1 SER 149 HB2 0.17 -0.01 0.06 -0.04 3.95 4.13 2dcdA1 SER 149 HB3 0.07 0.15 -0.21 -0.04 3.93 3.89 2dcdA1 SER 150 H 0.14 0.26 0.10 -0.55 8.46 8.42 2dcdA1 SER 150 HA 0.08 0.24 0.90 -0.75 4.49 4.95 2dcdA1 SER 150 HB2 0.29 0.19 -0.27 -0.04 3.95 4.13 2dcdA1 SER 150 HB3 0.15 -0.05 0.02 -0.04 3.93 4.00 2dcdA1 TYR 151 H -0.60 0.80 0.31 -0.55 8.29 8.25 2dcdA1 TYR 151 HA -0.02 0.16 0.86 -0.75 4.56 4.80 2dcdA1 TYR 151 HB2 -0.05 -0.00 0.03 -0.04 3.06 3.00 2dcdA1 TYR 151 HB3 -0.02 0.05 -0.17 -0.04 2.98 2.79 2dcdA1 TYR 151 HD2 -0.05 -0.03 -0.43 -0.04 7.15 6.60 2dcdA1 TYR 151 HE2 -0.05 0.01 -0.22 -0.04 6.85 6.55 2dcdA1 SER 152 H 0.11 0.18 0.16 -0.55 8.46 8.37 2dcdA1 SER 152 HA -0.07 0.23 1.08 -0.75 4.49 4.97 2dcdA1 SER 152 HB2 0.01 -0.06 0.08 -0.04 3.95 3.95 2dcdA1 SER 152 HB3 -0.01 0.11 -0.00 -0.04 3.93 3.98 2dcdA1 VAL 153 H -0.04 0.63 0.15 -0.55 8.24 8.42 2dcdA1 VAL 153 HA 0.03 0.07 0.71 -0.75 4.13 4.18 2dcdA1 VAL 153 HB -0.05 -0.02 0.02 -0.04 2.12 2.03 2dcdA1 VAL 153 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 2dcdA1 VAL 153 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 2dcdA1 ALA 154 H -0.00 0.09 0.12 -0.55 8.40 8.05 2dcdA1 ALA 154 HA -0.00 0.09 0.32 -0.75 4.34 3.99 2dcdA1 ALA 154 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2dcdA1 ASN 155 H 0.00 0.14 0.09 -0.55 8.53 8.21 2dcdA1 ASN 155 HA 0.01 0.45 0.54 -0.75 4.76 5.01 2dcdA1 ASN 155 HB2 0.01 0.07 0.17 -0.04 2.88 3.09 2dcdA1 ASN 155 HB3 0.02 -0.04 0.22 -0.04 2.79 2.94 2dcdA1 ASN 155 HD21 0.04 -0.08 -0.06 -0.04 7.03 6.89 2dcdA1 ASN 155 HD22 0.03 0.08 0.04 -0.04 7.74 7.84 2dcdA1 ASN 156 H 0.02 0.79 -0.10 -0.55 8.53 8.69 2dcdA1 ASN 156 HA 0.03 0.12 0.78 -0.75 4.76 4.93 2dcdA1 ASN 156 HB2 0.00 0.08 -0.28 -0.04 2.88 2.65 2dcdA1 ASN 156 HB3 0.00 0.00 0.01 -0.04 2.79 2.76 2dcdA1 ASN 156 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 2dcdA1 ASN 156 HD22 -0.00 0.07 -0.03 -0.04 7.74 7.74 2dcdA1 GLU 157 H 0.06 0.22 0.08 -0.55 8.60 8.41 2dcdA1 GLU 157 HA 0.28 0.07 0.35 -0.75 4.29 4.24 2dcdA1 GLU 157 HB2 0.06 -0.02 0.15 -0.04 2.09 2.23 2dcdA1 GLU 157 HB3 -0.04 0.00 0.14 -0.04 1.99 2.05 2dcdA1 GLU 157 HG2 -0.24 0.07 -0.25 -0.04 2.34 1.89 2dcdA1 GLU 157 HG3 -0.15 -0.06 0.00 -0.04 2.34 2.09 2dcdA1 LYS 158 H -0.05 0.10 -0.11 -0.55 8.42 7.81 2dcdA1 LYS 158 HA -0.18 0.15 0.45 -0.75 4.32 3.98 2dcdA1 LYS 158 HB2 -0.06 -0.06 0.08 -0.04 1.87 1.78 2dcdA1 LYS 158 HB3 -0.08 0.07 -0.07 -0.04 1.79 1.68 2dcdA1 LYS 158 HG2 -0.09 0.04 0.01 -0.04 1.46 1.37 2dcdA1 LYS 158 HG3 -0.14 0.10 0.02 -0.04 1.46 1.40 2dcdA1 LYS 158 HD2 -0.19 -0.08 -0.12 -0.04 1.69 1.27 2dcdA1 LYS 158 HD3 -0.10 -0.05 0.00 -0.04 1.68 1.49 2dcdA1 LYS 158 HE2 -0.11 0.02 -0.02 -0.04 2.99 2.84 2dcdA1 LYS 158 HE3 -0.17 0.11 -0.04 -0.04 2.99 2.85 2dcdA1 GLU 159 H -0.02 0.08 -0.24 -0.55 8.60 7.87 2dcdA1 GLU 159 HA -0.03 0.10 0.46 -0.75 4.29 4.07 2dcdA1 GLU 159 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 2dcdA1 GLU 159 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.95 2dcdA1 GLU 159 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 2dcdA1 GLU 159 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.20 2dcdA1 ILE 160 H 0.02 0.53 -0.12 -0.55 8.25 8.13 2dcdA1 ILE 160 HA -0.01 0.05 0.42 -0.75 4.18 3.89 2dcdA1 ILE 160 HB 0.17 0.06 0.09 -0.04 1.89 2.17 2dcdA1 ILE 160 HG12 -0.01 -0.14 -0.07 -0.04 1.49 1.22 2dcdA1 ILE 160 HG13 -0.11 0.01 0.01 -0.04 1.21 1.08 2dcdA1 ILE 160 HG23 -0.37 -0.01 -0.09 -0.04 0.93 0.42 2dcdA1 ILE 160 HD13 -0.00 0.50 0.07 -0.04 0.88 1.40 2dcdA1 MET 161 H -0.03 0.40 -0.20 -0.55 8.47 8.08 2dcdA1 MET 161 HA -0.17 0.03 0.43 -0.75 4.52 4.06 2dcdA1 MET 161 HB2 -0.44 0.08 0.16 -0.04 2.15 1.91 2dcdA1 MET 161 HB3 -1.21 0.03 -0.04 -0.04 2.03 0.76 2dcdA1 MET 161 HG2 -1.75 -0.02 -0.05 -0.04 2.63 0.76 2dcdA1 MET 161 HG3 -0.24 0.03 0.03 -0.04 2.56 2.34 2dcdA1 MET 161 HE3 -1.23 0.02 -0.11 -0.04 2.10 0.73 2dcdA1 ALA 162 H -0.08 0.50 -0.13 -0.55 8.40 8.14 2dcdA1 ALA 162 HA 0.03 0.05 0.38 -0.75 4.34 4.05 2dcdA1 ALA 162 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2dcdA1 GLU 163 H 0.05 0.49 -0.25 -0.55 8.60 8.35 2dcdA1 GLU 163 HA 0.12 0.01 0.37 -0.75 4.29 4.03 2dcdA1 GLU 163 HB2 0.06 -0.03 0.07 -0.04 2.09 2.15 2dcdA1 GLU 163 HB3 0.06 0.07 0.13 -0.04 1.99 2.21 2dcdA1 GLU 163 HG2 0.09 -0.10 -0.12 -0.04 2.34 2.17 2dcdA1 GLU 163 HG3 0.09 0.13 -0.29 -0.04 2.34 2.23 2dcdA1 ILE 164 H 0.17 0.41 -0.21 -0.55 8.25 8.07 2dcdA1 ILE 164 HA 0.24 0.42 0.35 -0.75 4.18 4.43 2dcdA1 ILE 164 HB 0.51 0.02 0.09 -0.04 1.89 2.47 2dcdA1 ILE 164 HG12 0.15 0.14 0.10 -0.04 1.49 1.84 2dcdA1 ILE 164 HG13 0.30 -0.13 -0.05 -0.04 1.21 1.30 2dcdA1 ILE 164 HG23 0.46 -0.03 -0.37 -0.04 0.93 0.95 2dcdA1 ILE 164 HD13 0.14 0.08 0.06 -0.04 0.88 1.12 2dcdA1 TYR 165 H 0.30 0.68 -0.09 -0.55 8.29 8.63 2dcdA1 TYR 165 HA -0.66 -0.05 0.30 -0.75 4.56 3.39 2dcdA1 TYR 165 HB2 0.10 -0.01 0.08 -0.04 3.06 3.18 2dcdA1 TYR 165 HB3 0.04 0.05 0.12 -0.04 2.98 3.15 2dcdA1 TYR 165 HD2 -0.14 0.01 -0.10 -0.04 7.15 6.87 2dcdA1 TYR 165 HE2 0.10 -0.04 -0.01 -0.04 6.85 6.87 2dcdA1 LYS 166 H 0.28 0.36 -0.44 -0.55 8.42 8.06 2dcdA1 LYS 166 HA 0.21 0.13 0.83 -0.75 4.32 4.73 2dcdA1 LYS 166 HB2 0.26 -0.08 0.03 -0.04 1.87 2.04 2dcdA1 LYS 166 HB3 0.20 0.05 0.11 -0.04 1.79 2.11 2dcdA1 LYS 166 HG2 0.21 0.05 -0.24 -0.04 1.46 1.44 2dcdA1 LYS 166 HG3 0.19 -0.04 0.03 -0.04 1.46 1.59 2dcdA1 LYS 166 HD2 0.13 -0.05 -0.04 -0.04 1.69 1.69 2dcdA1 LYS 166 HD3 0.12 -0.01 -0.07 -0.04 1.68 1.68 2dcdA1 LYS 166 HE2 0.12 0.04 -0.06 -0.04 2.99 3.05 2dcdA1 LYS 166 HE3 0.12 -0.01 -0.03 -0.04 2.99 3.02 2dcdA1 ASN 167 H 0.26 0.67 0.14 -0.55 8.53 9.05 2dcdA1 ASN 167 HA 0.39 0.21 1.04 -0.75 4.76 5.64 2dcdA1 ASN 167 HB2 0.19 0.08 0.06 -0.04 2.88 3.16 2dcdA1 ASN 167 HB3 0.17 -0.02 0.11 -0.04 2.79 3.01 2dcdA1 ASN 167 HD21 0.10 -0.07 -0.08 -0.04 7.03 6.93 2dcdA1 ASN 167 HD22 0.16 -0.02 -0.04 -0.04 7.74 7.79 2dcdA1 GLY 168 H 0.31 0.46 0.08 -0.55 8.43 8.74 2dcdA1 GLY 168 HA2 -0.07 -0.03 0.31 -0.51 4.01 3.71 2dcdA1 GLY 168 HA3 -0.23 0.19 0.85 -0.51 4.01 4.31 2dcdA1 PRO 169 HA 0.17 0.10 0.60 -0.51 4.44 4.79 2dcdA1 PRO 169 HB2 0.07 -0.02 0.08 -0.04 2.28 2.37 2dcdA1 PRO 169 HB3 0.11 -0.01 -0.02 -0.04 2.02 2.06 2dcdA1 PRO 169 HG2 0.09 0.03 0.10 -0.04 2.03 2.20 2dcdA1 PRO 169 HG3 0.21 -0.04 0.17 -0.04 2.03 2.32 2dcdA1 PRO 169 HD2 -0.07 0.13 0.20 -0.04 3.68 3.90 2dcdA1 PRO 169 HD3 0.04 0.10 0.21 -0.04 3.65 3.96 2dcdA1 VAL 170 H 0.06 0.34 0.39 -0.55 8.24 8.49 2dcdA1 VAL 170 HA -0.01 0.23 0.98 -0.75 4.13 4.58 2dcdA1 VAL 170 HB -0.16 0.03 0.15 -0.04 2.12 2.09 2dcdA1 VAL 170 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 2dcdA1 VAL 170 HG23 -0.09 -0.03 -0.07 -0.04 0.95 0.73 2dcdA1 GLU 171 H -0.10 0.59 0.44 -0.55 8.60 8.98 2dcdA1 GLU 171 HA 0.06 0.27 1.21 -0.75 4.29 5.07 2dcdA1 GLU 171 HB2 0.41 0.09 -0.05 -0.04 2.09 2.51 2dcdA1 GLU 171 HB3 0.24 -0.04 0.14 -0.04 1.99 2.29 2dcdA1 GLU 171 HG2 0.11 -0.01 -0.07 -0.04 2.34 2.33 2dcdA1 GLU 171 HG3 0.09 0.17 0.11 -0.04 2.34 2.67 2dcdA1 GLY 172 H -0.01 0.54 0.38 -0.55 8.43 8.80 2dcdA1 GLY 172 HA2 -0.04 0.37 0.81 -0.51 4.01 4.63 2dcdA1 GLY 172 HA3 -0.09 0.02 0.29 -0.51 4.01 3.72 2dcdA1 ALA 173 H 0.03 0.31 0.17 -0.55 8.40 8.36 2dcdA1 ALA 173 HA 0.11 0.29 0.87 -0.75 4.34 4.85 2dcdA1 ALA 173 HB3 0.04 -0.02 -0.09 -0.04 1.41 1.29 2dcdA1 PHE 174 H -0.00 0.47 0.29 -0.55 8.34 8.55 2dcdA1 PHE 174 HA -0.01 0.23 0.56 -0.75 4.62 4.65 2dcdA1 PHE 174 HB2 0.03 0.05 0.02 -0.04 3.15 3.21 2dcdA1 PHE 174 HB3 0.02 -0.02 -0.34 -0.04 3.06 2.68 2dcdA1 PHE 174 HD2 -0.06 0.02 -0.18 -0.04 7.28 7.02 2dcdA1 PHE 174 HE2 -0.68 -0.03 -0.19 -0.04 7.38 6.45 2dcdA1 PHE 174 HZ -1.39 0.01 -0.17 -0.04 7.32 5.72 2dcdA1 SER 175 H 0.07 0.60 0.29 -0.55 8.46 8.87 2dcdA1 SER 175 HA -0.30 0.08 0.64 -0.75 4.49 4.16 2dcdA1 SER 175 HB2 -0.02 -0.08 0.16 -0.04 3.95 3.96 2dcdA1 SER 175 HB3 -0.42 -0.01 -0.01 -0.04 3.93 3.45 2dcdA1 VAL 176 H -0.48 0.71 0.35 -0.55 8.24 8.27 2dcdA1 VAL 176 HA -0.40 0.10 0.76 -0.75 4.13 3.84 2dcdA1 VAL 176 HB -0.35 0.09 0.07 -0.04 2.12 1.89 2dcdA1 VAL 176 HG13 -0.06 -0.02 -0.22 -0.04 0.97 0.62 2dcdA1 VAL 176 HG23 -1.02 0.02 -0.13 -0.04 0.95 -0.22 2dcdA1 TYR 177 H 0.18 0.16 0.19 -0.55 8.29 8.28 2dcdA1 TYR 177 HA -0.00 0.21 0.82 -0.75 4.56 4.84 2dcdA1 TYR 177 HB2 0.15 -0.08 0.04 -0.04 3.06 3.12 2dcdA1 TYR 177 HB3 0.14 0.10 -0.09 -0.04 2.98 3.08 2dcdA1 TYR 177 HD2 -0.14 0.09 -0.19 -0.04 7.15 6.87 2dcdA1 TYR 177 HE2 -0.14 -0.02 -0.04 -0.04 6.85 6.62 2dcdA1 SER 178 H 0.22 0.45 0.07 -0.55 8.46 8.66 2dcdA1 SER 178 HA 0.12 0.09 0.32 -0.75 4.49 4.26 2dcdA1 SER 178 HB2 0.10 0.06 0.11 -0.04 3.95 4.18 2dcdA1 SER 178 HB3 0.11 0.10 0.17 -0.04 3.93 4.27 2dcdA1 ASP 179 H 0.33 0.22 -0.17 -0.55 8.40 8.23 2dcdA1 ASP 179 HA 0.21 0.12 0.44 -0.75 4.63 4.65 2dcdA1 ASP 179 HB2 0.26 0.03 0.12 -0.04 2.71 3.08 2dcdA1 ASP 179 HB3 0.23 0.01 0.06 -0.04 2.70 2.96 2dcdA1 PHE 180 H 0.44 0.47 -0.27 -0.55 8.34 8.43 2dcdA1 PHE 180 HA 0.06 0.07 0.50 -0.75 4.62 4.51 2dcdA1 PHE 180 HB2 -0.31 -0.10 0.07 -0.04 3.15 2.78 2dcdA1 PHE 180 HB3 0.02 0.16 0.12 -0.04 3.06 3.32 2dcdA1 PHE 180 HD2 -0.80 -0.01 -0.18 -0.04 7.28 6.25 2dcdA1 PHE 180 HE2 -1.26 0.00 -0.14 -0.04 7.38 5.95 2dcdA1 PHE 180 HZ -1.55 0.01 -0.16 -0.04 7.32 5.58 2dcdA1 LEU 181 H 0.24 0.27 -0.21 -0.55 8.37 8.12 2dcdA1 LEU 181 HA 0.37 0.04 0.34 -0.75 4.35 4.35 2dcdA1 LEU 181 HB2 0.07 0.10 0.08 -0.04 1.64 1.85 2dcdA1 LEU 181 HB3 -0.14 0.02 0.08 -0.04 1.64 1.56 2dcdA1 LEU 181 HG 0.05 -0.02 0.07 -0.04 1.64 1.69 2dcdA1 LEU 181 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 2dcdA1 LEU 181 HD23 -0.37 -0.02 -0.08 -0.04 0.89 0.37 2dcdA1 LEU 182 H 0.15 0.14 -0.48 -0.55 8.37 7.63 2dcdA1 LEU 182 HA 0.08 0.26 0.77 -0.75 4.35 4.71 2dcdA1 LEU 182 HB2 0.10 0.00 0.06 -0.04 1.64 1.76 2dcdA1 LEU 182 HB3 0.04 -0.04 0.15 -0.04 1.64 1.75 2dcdA1 LEU 182 HG 0.06 0.02 0.04 -0.04 1.64 1.72 2dcdA1 LEU 182 HD13 0.12 0.06 -0.21 -0.04 0.93 0.85 2dcdA1 LEU 182 HD23 0.07 -0.02 -0.00 -0.04 0.89 0.89 2dcdA1 TYR 183 H 0.04 0.40 -0.39 -0.55 8.29 7.79 2dcdA1 TYR 183 HA -0.10 -0.05 0.40 -0.75 4.56 4.05 2dcdA1 TYR 183 HB2 -0.39 -0.01 0.15 -0.04 3.06 2.76 2dcdA1 TYR 183 HB3 -0.60 0.05 0.08 -0.04 2.98 2.47 2dcdA1 TYR 183 HD2 -0.32 -0.04 -0.13 -0.04 7.15 6.63 2dcdA1 TYR 183 HE2 0.05 0.12 -0.13 -0.04 6.85 6.85 2dcdA1 LYS 184 H -0.86 -0.02 0.23 -0.55 8.42 7.22 2dcdA1 LYS 184 HA -0.50 0.23 0.83 -0.75 4.32 4.13 2dcdA1 LYS 184 HB2 -0.28 -0.03 0.10 -0.04 1.87 1.63 2dcdA1 LYS 184 HB3 -0.26 -0.05 -0.05 -0.04 1.79 1.39 2dcdA1 LYS 184 HG2 -0.15 -0.07 0.00 -0.04 1.46 1.20 2dcdA1 LYS 184 HG3 -0.21 0.05 0.06 -0.04 1.46 1.32 2dcdA1 LYS 184 HD2 -0.30 0.31 -0.56 -0.04 1.69 1.10 2dcdA1 LYS 184 HD3 -0.16 0.09 -0.11 -0.04 1.68 1.46 2dcdA1 LYS 184 HE2 -0.09 0.01 0.01 -0.04 2.99 2.89 2dcdA1 LYS 184 HE3 -0.09 -0.10 0.02 -0.04 2.99 2.78 2dcdA1 SER 185 H -0.69 0.15 0.24 -0.55 8.46 7.61 2dcdA1 SER 185 HA -0.27 0.15 0.54 -0.75 4.49 4.15 2dcdA1 SER 185 HB2 -0.10 -0.11 0.13 -0.04 3.95 3.82 2dcdA1 SER 185 HB3 -0.16 0.18 -0.12 -0.04 3.93 3.78 2dcdA1 GLY 186 H -0.03 0.10 0.11 -0.55 8.43 8.07 2dcdA1 GLY 186 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 2dcdA1 GLY 186 HA3 0.02 0.13 0.47 -0.51 4.01 4.11 2dcdA1 VAL 187 H 0.07 0.15 0.09 -0.55 8.24 7.99 2dcdA1 VAL 187 HA 0.14 0.09 0.53 -0.75 4.13 4.13 2dcdA1 VAL 187 HB 0.08 0.01 0.07 -0.04 2.12 2.24 2dcdA1 VAL 187 HG13 0.13 0.02 -0.37 -0.04 0.97 0.70 2dcdA1 VAL 187 HG23 0.07 0.01 -0.13 -0.04 0.95 0.86 2dcdA1 TYR 188 H 0.38 0.78 0.25 -0.55 8.29 9.15 2dcdA1 TYR 188 HA 0.25 0.07 0.47 -0.75 4.56 4.60 2dcdA1 TYR 188 HB2 0.24 0.04 0.11 -0.04 3.06 3.41 2dcdA1 TYR 188 HB3 0.26 0.08 0.25 -0.04 2.98 3.52 2dcdA1 TYR 188 HD2 0.35 0.02 -0.11 -0.04 7.15 7.37 2dcdA1 TYR 188 HE2 0.43 0.00 -0.23 -0.04 6.85 7.01 2dcdA1 GLN 189 H -0.46 0.29 0.17 -0.55 8.47 7.92 2dcdA1 GLN 189 HA -0.49 0.03 0.71 -0.75 4.36 3.85 2dcdA1 GLN 189 HB2 -0.15 0.05 0.04 -0.04 2.15 2.06 2dcdA1 GLN 189 HB3 -0.15 0.03 -0.07 -0.04 2.02 1.79 2dcdA1 GLN 189 HG2 -0.48 -0.06 0.07 -0.04 2.40 1.89 2dcdA1 GLN 189 HG3 -0.21 0.09 -0.24 -0.04 2.39 2.00 2dcdA1 GLN 189 HE21 -0.05 0.02 -0.01 -0.04 6.97 6.88 2dcdA1 GLN 189 HE22 -0.11 -0.03 -0.00 -0.04 7.69 7.50 2dcdA1 HIS 190 H 0.59 0.12 0.08 -0.55 8.41 8.65 2dcdA1 HIS 190 HA 0.02 0.00 0.53 -0.75 4.63 4.42 2dcdA1 HIS 190 HB2 0.35 0.02 0.08 -0.04 3.26 3.68 2dcdA1 HIS 190 HB3 -0.00 -0.02 0.17 -0.04 3.20 3.30 2dcdA1 HIS 190 HD2 0.08 -0.03 0.00 -0.04 6.97 6.98 2dcdA1 HIS 190 HE1 -0.66 0.01 -0.13 -0.04 7.75 6.93 2dcdA1 VAL 191 H -0.05 0.05 0.30 -0.55 8.24 7.99 2dcdA1 VAL 191 HA -0.27 0.24 1.01 -0.75 4.13 4.36 2dcdA1 VAL 191 HB -0.07 -0.01 0.09 -0.04 2.12 2.08 2dcdA1 VAL 191 HG13 -0.06 0.05 -0.15 -0.04 0.97 0.77 2dcdA1 VAL 191 HG23 -0.00 0.00 0.01 -0.04 0.95 0.92 2dcdA1 SER 192 H -0.03 0.07 0.24 -0.55 8.46 8.20 2dcdA1 SER 192 HA -0.06 0.16 0.52 -0.75 4.49 4.36 2dcdA1 SER 192 HB2 -0.01 0.19 -0.16 -0.04 3.95 3.92 2dcdA1 SER 192 HB3 0.04 -0.03 -0.07 -0.04 3.93 3.84 2dcdA1 GLY 193 H 0.11 0.16 0.09 -0.55 8.43 8.24 2dcdA1 GLY 193 HA2 0.14 0.04 0.41 -0.51 4.01 4.10 2dcdA1 GLY 193 HA3 0.23 0.01 0.84 -0.51 4.01 4.58 2dcdA1 GLU 194 H 0.13 0.13 0.18 -0.55 8.60 8.50 2dcdA1 GLU 194 HA 0.18 0.10 0.54 -0.75 4.29 4.36 2dcdA1 GLU 194 HB2 0.07 0.10 0.10 -0.04 2.09 2.31 2dcdA1 GLU 194 HB3 0.08 -0.00 0.13 -0.04 1.99 2.15 2dcdA1 GLU 194 HG2 0.08 -0.10 0.11 -0.04 2.34 2.39 2dcdA1 GLU 194 HG3 0.06 0.04 -0.19 -0.04 2.34 2.20 2dcdA1 ILE 195 H 0.11 0.12 0.18 -0.55 8.25 8.11 2dcdA1 ILE 195 HA -0.34 0.08 0.55 -0.75 4.18 3.71 2dcdA1 ILE 195 HB -0.12 0.00 0.10 -0.04 1.89 1.83 2dcdA1 ILE 195 HG12 -0.20 0.01 -0.23 -0.04 1.49 1.02 2dcdA1 ILE 195 HG13 -0.54 0.07 0.05 -0.04 1.21 0.75 2dcdA1 ILE 195 HG23 -0.02 0.01 0.06 -0.04 0.93 0.94 2dcdA1 ILE 195 HD13 -0.19 -0.00 -0.05 -0.04 0.88 0.60 2dcdA1 MET 196 H -0.23 0.70 0.43 -0.55 8.47 8.83 2dcdA1 MET 196 HA -0.06 0.13 0.75 -0.75 4.52 4.59 2dcdA1 MET 196 HB2 -0.12 0.05 -0.05 -0.04 2.15 1.99 2dcdA1 MET 196 HB3 -0.06 -0.00 0.01 -0.04 2.03 1.94 2dcdA1 MET 196 HG2 -0.01 -0.00 -0.14 -0.04 2.63 2.44 2dcdA1 MET 196 HG3 -0.02 -0.02 -0.26 -0.04 2.56 2.22 2dcdA1 MET 196 HE3 0.01 -0.01 -0.31 -0.04 2.10 1.75 2dcdA1 GLY 197 H -0.25 0.15 0.20 -0.55 8.43 7.98 2dcdA1 GLY 197 HA2 -0.12 -0.01 0.28 -0.51 4.01 3.64 2dcdA1 GLY 197 HA3 -0.10 0.27 0.86 -0.51 4.01 4.53 2dcdA1 GLY 198 H -0.09 0.14 0.18 -0.55 8.43 8.12 2dcdA1 GLY 198 HA2 -0.20 0.15 0.69 -0.51 4.01 4.15 2dcdA1 GLY 198 HA3 -0.08 0.02 0.32 -0.51 4.01 3.76 2dcdA1 HIS 199 H -0.23 0.40 0.27 -0.55 8.41 8.31 2dcdA1 HIS 199 HA -0.11 0.05 0.78 -0.75 4.63 4.60 2dcdA1 HIS 199 HB2 -0.38 0.05 -0.29 -0.04 3.26 2.61 2dcdA1 HIS 199 HB3 -0.91 -0.01 0.02 -0.04 3.20 2.25 2dcdA1 HIS 199 HD2 -0.46 -0.02 -0.17 -0.04 6.97 6.27 2dcdA1 HIS 199 HE1 -0.03 -0.06 0.02 -0.04 7.75 7.63 2dcdA1 ALA 200 H -0.09 0.05 0.09 -0.55 8.40 7.90 2dcdA1 ALA 200 HA -0.03 0.30 0.96 -0.75 4.34 4.82 2dcdA1 ALA 200 HB3 0.05 -0.02 -0.12 -0.04 1.41 1.28 2dcdA1 ILE 201 H -0.03 0.67 0.36 -0.55 8.25 8.70 2dcdA1 ILE 201 HA -0.16 0.13 0.77 -0.75 4.18 4.16 2dcdA1 ILE 201 HB -0.03 0.04 0.03 -0.04 1.89 1.89 2dcdA1 ILE 201 HG12 0.26 -0.02 -0.26 -0.04 1.49 1.43 2dcdA1 ILE 201 HG13 0.12 0.01 -0.23 -0.04 1.21 1.06 2dcdA1 ILE 201 HG23 -0.23 -0.02 -0.24 -0.04 0.93 0.40 2dcdA1 ILE 201 HD13 -0.05 -0.03 -0.35 -0.04 0.88 0.41 2dcdA1 ARG 202 H -0.06 0.45 0.26 -0.55 8.46 8.56 2dcdA1 ARG 202 HA 0.00 0.32 1.17 -0.75 4.34 5.08 2dcdA1 ARG 202 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.88 2dcdA1 ARG 202 HB3 -0.03 0.01 0.24 -0.04 1.80 1.98 2dcdA1 ARG 202 HG2 0.05 -0.08 -0.27 -0.04 1.67 1.34 2dcdA1 ARG 202 HG3 0.04 0.14 -0.04 -0.04 1.67 1.78 2dcdA1 ARG 202 HD2 0.00 0.01 -0.31 -0.04 3.22 2.88 2dcdA1 ARG 202 HD3 -0.03 -0.07 -0.10 -0.04 3.22 2.98 2dcdA1 ILE 203 H -0.01 0.56 0.28 -0.55 8.25 8.53 2dcdA1 ILE 203 HA 0.02 0.17 0.97 -0.75 4.18 4.58 2dcdA1 ILE 203 HB -0.11 -0.00 0.14 -0.04 1.89 1.88 2dcdA1 ILE 203 HG12 -0.40 -0.00 -0.10 -0.04 1.49 0.95 2dcdA1 ILE 203 HG13 -0.15 -0.01 -0.24 -0.04 1.21 0.77 2dcdA1 ILE 203 HG23 -0.04 -0.03 -0.04 -0.04 0.93 0.78 2dcdA1 ILE 203 HD13 -0.13 -0.01 -0.19 -0.04 0.88 0.52 2dcdA1 LEU 204 H 0.17 0.58 0.36 -0.55 8.37 8.93 2dcdA1 LEU 204 HA 0.24 0.22 1.07 -0.75 4.35 5.13 2dcdA1 LEU 204 HB2 0.20 -0.10 0.23 -0.04 1.64 1.92 2dcdA1 LEU 204 HB3 0.16 0.07 -0.02 -0.04 1.64 1.82 2dcdA1 LEU 204 HG 0.18 -0.04 -0.11 -0.04 1.64 1.63 2dcdA1 LEU 204 HD13 0.17 0.01 -0.01 -0.04 0.93 1.06 2dcdA1 LEU 204 HD23 0.23 0.02 -0.05 -0.04 0.89 1.05 2dcdA1 GLY 205 H 0.39 0.24 0.17 -0.55 8.43 8.68 2dcdA1 GLY 205 HA2 0.42 0.07 0.33 -0.51 4.01 4.33 2dcdA1 GLY 205 HA3 0.17 0.16 0.73 -0.51 4.01 4.56 2dcdA1 TRP 206 H -0.23 0.68 0.45 -0.55 7.97 8.32 2dcdA1 TRP 206 HA -0.02 -0.01 0.64 -0.75 4.62 4.48 2dcdA1 TRP 206 HB2 -0.45 0.17 0.29 -0.04 3.23 3.20 2dcdA1 TRP 206 HB3 0.06 0.01 -0.09 -0.04 3.23 3.18 2dcdA1 TRP 206 HD1 -0.22 0.13 -0.23 -0.04 7.22 6.86 2dcdA1 TRP 206 HE1 -0.05 0.35 -0.50 -0.04 10.20 9.96 2dcdA1 TRP 206 HE3 0.36 -0.05 -0.27 -0.04 7.59 7.59 2dcdA1 TRP 206 HZ2 -0.06 0.09 -0.17 -0.04 7.44 7.27 2dcdA1 TRP 206 HZ3 -0.05 0.02 -0.04 -0.04 7.13 7.02 2dcdA1 TRP 206 HH2 -0.29 0.06 -0.05 -0.04 7.19 6.88 2dcdA1 GLY 207 H -0.72 0.50 0.33 -0.55 8.43 7.99 2dcdA1 GLY 207 HA2 -0.15 0.23 0.55 -0.51 4.01 4.13 2dcdA1 GLY 207 HA3 -0.38 -0.02 0.36 -0.51 4.01 3.46 2dcdA1 VAL 208 H -0.06 0.24 0.10 -0.55 8.24 7.97 2dcdA1 VAL 208 HA -0.05 0.24 0.77 -0.75 4.13 4.34 2dcdA1 VAL 208 HB -0.00 -0.03 0.01 -0.04 2.12 2.06 2dcdA1 VAL 208 HG13 0.01 -0.03 -0.41 -0.04 0.97 0.50 2dcdA1 VAL 208 HG23 -0.05 0.03 -0.23 -0.04 0.95 0.66 2dcdA1 GLU 209 H 0.21 0.79 0.07 -0.55 8.60 9.13 2dcdA1 GLU 209 HA 0.12 0.16 0.97 -0.75 4.29 4.79 2dcdA1 GLU 209 HB2 0.22 0.01 -0.14 -0.04 2.09 2.13 2dcdA1 GLU 209 HB3 0.13 0.03 0.10 -0.04 1.99 2.21 2dcdA1 GLU 209 HG2 0.04 0.02 -0.17 -0.04 2.34 2.19 2dcdA1 GLU 209 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 2dcdA1 ASN 210 H 0.05 0.21 0.07 -0.55 8.53 8.30 2dcdA1 ASN 210 HA 0.02 0.05 0.33 -0.75 4.76 4.41 2dcdA1 ASN 210 HB2 0.03 0.17 -0.05 -0.04 2.88 3.00 2dcdA1 ASN 210 HB3 0.02 0.03 0.23 -0.04 2.79 3.03 2dcdA1 ASN 210 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2dcdA1 ASN 210 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2dcdA1 GLY 211 H 0.03 0.07 -0.25 -0.55 8.43 7.73 2dcdA1 GLY 211 HA2 0.01 0.00 0.23 -0.51 4.01 3.74 2dcdA1 GLY 211 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 2dcdA1 THR 212 H 0.05 0.35 -0.85 -0.55 8.28 7.28 2dcdA1 THR 212 HA 0.01 0.23 0.86 -0.75 4.39 4.74 2dcdA1 THR 212 HB 0.08 0.03 0.15 -0.04 4.32 4.54 2dcdA1 THR 212 HG23 0.04 0.02 -0.09 -0.04 1.22 1.14 2dcdA1 PRO 213 HA -0.12 0.20 0.72 -0.51 4.44 4.72 2dcdA1 PRO 213 HB2 -0.23 -0.00 0.06 -0.04 2.28 2.07 2dcdA1 PRO 213 HB3 -0.13 0.03 0.12 -0.04 2.02 2.00 2dcdA1 PRO 213 HG2 -0.08 0.02 0.25 -0.04 2.03 2.19 2dcdA1 PRO 213 HG3 -0.08 0.04 0.15 -0.04 2.03 2.09 2dcdA1 PRO 213 HD2 -0.02 0.05 0.33 -0.04 3.68 4.00 2dcdA1 PRO 213 HD3 -0.03 0.28 0.24 -0.04 3.65 4.09 2dcdA1 TYR 214 H -0.43 0.63 0.42 -0.55 8.29 8.36 2dcdA1 TYR 214 HA -0.09 0.15 0.83 -0.75 4.56 4.69 2dcdA1 TYR 214 HB2 0.10 -0.06 -0.02 -0.04 3.06 3.03 2dcdA1 TYR 214 HB3 0.04 0.04 -0.41 -0.04 2.98 2.61 2dcdA1 TYR 214 HD2 0.08 0.12 -0.54 -0.04 7.15 6.77 2dcdA1 TYR 214 HE2 0.05 0.01 -0.45 -0.04 6.85 6.42 2dcdA1 TRP 215 H 0.43 0.49 0.33 -0.55 7.97 8.67 2dcdA1 TRP 215 HA 0.25 0.24 1.01 -0.75 4.62 5.37 2dcdA1 TRP 215 HB2 0.08 -0.06 0.07 -0.04 3.23 3.28 2dcdA1 TRP 215 HB3 0.10 0.07 -0.01 -0.04 3.23 3.35 2dcdA1 TRP 215 HD1 0.08 0.12 -0.16 -0.04 7.22 7.21 2dcdA1 TRP 215 HE1 0.04 -0.23 -0.02 -0.04 10.20 9.95 2dcdA1 TRP 215 HE3 0.27 0.27 0.10 -0.04 7.59 8.19 2dcdA1 TRP 215 HZ2 -0.06 -0.16 -0.02 -0.04 7.44 7.17 2dcdA1 TRP 215 HZ3 -0.00 0.05 -0.15 -0.04 7.13 6.99 2dcdA1 TRP 215 HH2 -0.19 0.08 -0.03 -0.04 7.19 7.01 2dcdA1 LEU 216 H 0.50 0.71 0.00 -0.55 8.37 9.04 2dcdA1 LEU 216 HA 0.21 0.15 0.72 -0.75 4.35 4.67 2dcdA1 LEU 216 HB2 0.31 -0.03 -0.17 -0.04 1.64 1.71 2dcdA1 LEU 216 HB3 0.24 -0.10 -0.03 -0.04 1.64 1.71 2dcdA1 LEU 216 HG 0.13 0.04 -0.24 -0.04 1.64 1.52 2dcdA1 LEU 216 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2dcdA1 LEU 216 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 2dcdA1 VAL 217 H -0.15 0.67 0.36 -0.55 8.24 8.56 2dcdA1 VAL 217 HA -0.06 0.27 1.29 -0.75 4.13 4.88 2dcdA1 VAL 217 HB -1.79 -0.02 -0.08 -0.04 2.12 0.18 2dcdA1 VAL 217 HG13 -0.23 0.02 -0.28 -0.04 0.97 0.44 2dcdA1 VAL 217 HG23 -0.25 0.00 -0.34 -0.04 0.95 0.32 2dcdA1 GLY 218 H -0.05 0.72 0.38 -0.55 8.43 8.94 2dcdA1 GLY 218 HA2 -0.29 0.14 0.93 -0.51 4.01 4.27 2dcdA1 GLY 218 HA3 -0.19 0.10 0.36 -0.51 4.01 3.77 2dcdA1 ASN 219 H -0.02 0.60 0.26 -0.55 8.53 8.82 2dcdA1 ASN 219 HA -0.16 0.06 0.70 -0.75 4.76 4.60 2dcdA1 ASN 219 HB2 0.15 0.03 -0.01 -0.04 2.88 3.01 2dcdA1 ASN 219 HB3 -0.23 0.09 0.04 -0.04 2.79 2.65 2dcdA1 ASN 219 HD21 -3.34 -0.02 -0.08 -0.04 7.03 3.55 2dcdA1 ASN 219 HD22 -2.63 0.09 -0.11 -0.04 7.74 5.05 2dcdA1 SER 220 H -0.51 0.13 0.08 -0.55 8.46 7.62 2dcdA1 SER 220 HA -0.17 0.34 0.92 -0.75 4.49 4.82 2dcdA1 SER 220 HB2 -0.48 -0.14 0.09 -0.04 3.95 3.37 2dcdA1 SER 220 HB3 -0.15 0.08 -0.08 -0.04 3.93 3.74 2dcdA1 TRP 221 H -0.16 0.28 -0.21 -0.55 7.97 7.34 2dcdA1 TRP 221 HA -1.20 0.08 0.91 -0.75 4.62 3.66 2dcdA1 TRP 221 HB2 -0.58 0.10 0.08 -0.04 3.23 2.78 2dcdA1 TRP 221 HB3 -0.46 0.01 0.23 -0.04 3.23 2.97 2dcdA1 TRP 221 HD1 -0.65 0.17 -0.44 -0.04 7.22 6.26 2dcdA1 TRP 221 HE1 -0.26 -0.00 -0.05 -0.04 10.20 9.85 2dcdA1 TRP 221 HE3 -2.22 0.10 -0.03 -0.04 7.59 5.40 2dcdA1 TRP 221 HZ2 -0.77 -0.00 -0.08 -0.04 7.44 6.55 2dcdA1 TRP 221 HZ3 -0.39 0.06 -0.08 -0.04 7.13 6.68 2dcdA1 TRP 221 HH2 -0.29 -0.04 -0.12 -0.04 7.19 6.70 2dcdA1 ASN 222 H -0.01 0.39 -0.13 -0.55 8.53 8.23 2dcdA1 ASN 222 HA 0.07 0.11 0.13 -0.75 4.76 4.32 2dcdA1 ASN 222 HB2 0.19 -0.00 -0.35 -0.04 2.88 2.68 2dcdA1 ASN 222 HB3 0.20 -0.02 0.14 -0.04 2.79 3.06 2dcdA1 ASN 222 HD21 0.08 0.03 -0.02 -0.04 7.03 7.08 2dcdA1 ASN 222 HD22 0.11 -0.04 -0.04 -0.04 7.74 7.74 2dcdA1 THR 223 H 0.11 0.11 0.08 -0.55 8.28 8.03 2dcdA1 THR 223 HA 0.15 0.24 0.24 -0.75 4.39 4.27 2dcdA1 THR 223 HB 0.12 0.05 0.03 -0.04 4.32 4.48 2dcdA1 THR 223 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 2dcdA1 ASP 224 H 0.16 0.04 -0.14 -0.55 8.40 7.92 2dcdA1 ASP 224 HA 0.10 0.16 0.64 -0.75 4.63 4.77 2dcdA1 ASP 224 HB2 0.08 0.05 0.16 -0.04 2.71 2.96 2dcdA1 ASP 224 HB3 0.09 -0.06 0.06 -0.04 2.70 2.74 2dcdA1 TRP 225 H 0.36 0.15 -0.64 -0.55 7.97 7.30 2dcdA1 TRP 225 HA 0.13 0.19 0.84 -0.75 4.62 5.03 2dcdA1 TRP 225 HB2 0.25 0.03 0.05 -0.04 3.23 3.51 2dcdA1 TRP 225 HB3 0.23 0.05 -0.05 -0.04 3.23 3.41 2dcdA1 TRP 225 HD1 0.28 0.25 0.10 -0.04 7.22 7.80 2dcdA1 TRP 225 HE1 0.22 0.23 0.12 -0.04 10.20 10.73 2dcdA1 TRP 225 HE3 0.11 0.01 -0.37 -0.04 7.59 7.29 2dcdA1 TRP 225 HZ2 -0.93 0.11 -0.03 -0.04 7.44 6.55 2dcdA1 TRP 225 HZ3 0.17 0.04 -0.39 -0.04 7.13 6.90 2dcdA1 TRP 225 HH2 -0.92 -0.09 -0.16 -0.04 7.19 5.98 2dcdA1 GLY 226 H -1.37 0.22 0.13 -0.55 8.43 6.86 2dcdA1 GLY 226 HA2 -0.94 0.37 0.29 -0.51 4.01 3.22 2dcdA1 GLY 226 HA3 -1.42 -0.03 0.26 -0.51 4.01 2.31 2dcdA1 ASP 227 H 0.05 0.50 0.15 -0.55 8.40 8.56 2dcdA1 ASP 227 HA -0.02 0.14 0.84 -0.75 4.63 4.83 2dcdA1 ASP 227 HB2 0.07 0.12 0.11 -0.04 2.71 2.98 2dcdA1 ASP 227 HB3 0.23 0.02 0.10 -0.04 2.70 3.01 2dcdA1 ASN 228 H 0.05 0.35 -0.04 -0.55 8.53 8.34 2dcdA1 ASN 228 HA 0.13 0.22 0.42 -0.75 4.76 4.77 2dcdA1 ASN 228 HB2 0.24 0.18 0.04 -0.04 2.88 3.30 2dcdA1 ASN 228 HB3 0.21 -0.04 0.28 -0.04 2.79 3.20 2dcdA1 ASN 228 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 2dcdA1 ASN 228 HD22 0.05 0.01 -0.08 -0.04 7.74 7.69 2dcdA1 GLY 229 H 0.21 0.47 -0.31 -0.55 8.43 8.26 2dcdA1 GLY 229 HA2 0.38 0.11 0.30 -0.51 4.01 4.28 2dcdA1 GLY 229 HA3 0.06 0.07 0.66 -0.51 4.01 4.29 2dcdA1 PHE 230 H 0.48 0.44 -0.45 -0.55 8.34 8.26 2dcdA1 PHE 230 HA 0.21 0.09 0.95 -0.75 4.62 5.11 2dcdA1 PHE 230 HB2 0.09 0.05 0.04 -0.04 3.15 3.28 2dcdA1 PHE 230 HB3 0.04 -0.02 0.15 -0.04 3.06 3.19 2dcdA1 PHE 230 HD2 0.05 0.06 -0.17 -0.04 7.28 7.18 2dcdA1 PHE 230 HE2 0.05 0.05 -0.02 -0.04 7.38 7.41 2dcdA1 PHE 230 HZ 0.04 0.15 -0.13 -0.04 7.32 7.34 2dcdA1 PHE 231 H 0.07 0.66 0.38 -0.55 8.34 8.90 2dcdA1 PHE 231 HA 0.09 0.08 0.46 -0.75 4.62 4.50 2dcdA1 PHE 231 HB2 -1.26 -0.02 0.07 -0.04 3.15 1.90 2dcdA1 PHE 231 HB3 -0.12 0.10 -0.21 -0.04 3.06 2.79 2dcdA1 PHE 231 HD2 0.12 0.08 -0.37 -0.04 7.28 7.07 2dcdA1 PHE 231 HE2 -0.14 -0.03 -0.27 -0.04 7.38 6.90 2dcdA1 PHE 231 HZ -0.38 -0.01 -0.23 -0.04 7.32 6.65 2dcdA1 LYS 232 H 0.09 0.28 0.19 -0.55 8.42 8.42 2dcdA1 LYS 232 HA 0.02 0.40 1.06 -0.75 4.32 5.05 2dcdA1 LYS 232 HB2 -0.03 0.19 0.00 -0.04 1.87 1.99 2dcdA1 LYS 232 HB3 -0.35 -0.04 -0.07 -0.04 1.79 1.29 2dcdA1 LYS 232 HG2 -0.47 0.04 -0.15 -0.04 1.46 0.84 2dcdA1 LYS 232 HG3 -0.09 -0.05 -0.32 -0.04 1.46 0.96 2dcdA1 LYS 232 HD2 -0.26 -0.03 -0.20 -0.04 1.69 1.16 2dcdA1 LYS 232 HD3 -1.28 -0.03 -0.21 -0.04 1.68 0.11 2dcdA1 LYS 232 HE2 -0.25 0.01 -0.15 -0.04 2.99 2.56 2dcdA1 LYS 232 HE3 -0.11 0.04 -0.12 -0.04 2.99 2.75 2dcdA1 ILE 233 H 0.28 0.38 0.30 -0.55 8.25 8.66 2dcdA1 ILE 233 HA 0.36 0.19 0.93 -0.75 4.18 4.91 2dcdA1 ILE 233 HB 0.49 0.01 -0.25 -0.04 1.89 2.11 2dcdA1 ILE 233 HG12 0.64 0.03 0.04 -0.04 1.49 2.16 2dcdA1 ILE 233 HG13 0.22 -0.02 -0.08 -0.04 1.21 1.28 2dcdA1 ILE 233 HG23 0.27 0.02 -0.09 -0.04 0.93 1.09 2dcdA1 ILE 233 HD13 0.42 -0.01 -0.04 -0.04 0.88 1.21 2dcdA1 LEU 234 H 0.13 0.49 0.20 -0.55 8.37 8.64 2dcdA1 LEU 234 HA 0.07 0.25 0.52 -0.75 4.35 4.43 2dcdA1 LEU 234 HB2 -0.17 0.11 0.14 -0.04 1.64 1.67 2dcdA1 LEU 234 HB3 -0.21 -0.13 0.15 -0.04 1.64 1.40 2dcdA1 LEU 234 HG 0.01 -0.11 -0.28 -0.04 1.64 1.22 2dcdA1 LEU 234 HD13 -0.03 0.07 0.08 -0.04 0.93 1.02 2dcdA1 LEU 234 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.69 2dcdA1 ARG 235 H -0.06 0.65 0.18 -0.55 8.46 8.67 2dcdA1 ARG 235 HA 0.03 0.05 0.87 -0.75 4.34 4.54 2dcdA1 ARG 235 HB2 -1.41 0.03 -0.28 -0.04 1.90 0.21 2dcdA1 ARG 235 HB3 -0.50 0.02 -0.34 -0.04 1.80 0.93 2dcdA1 ARG 235 HG2 -0.58 0.01 -0.34 -0.04 1.67 0.72 2dcdA1 ARG 235 HG3 -1.01 -0.16 -0.04 -0.04 1.67 0.43 2dcdA1 ARG 235 HD2 -1.45 -0.01 -0.08 -0.04 3.22 1.64 2dcdA1 ARG 235 HD3 -2.79 0.03 -0.12 -0.04 3.22 0.30 2dcdA1 GLY 236 H 0.12 0.09 0.11 -0.55 8.43 8.21 2dcdA1 GLY 236 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 2dcdA1 GLY 236 HA3 -0.06 0.30 0.73 -0.51 4.01 4.47 2dcdA1 GLN 237 H 0.12 0.09 -0.28 -0.55 8.47 7.85 2dcdA1 GLN 237 HA 0.07 0.31 0.91 -0.75 4.36 4.90 2dcdA1 GLN 237 HB2 0.11 -0.02 -0.04 -0.04 2.15 2.16 2dcdA1 GLN 237 HB3 0.11 0.02 0.13 -0.04 2.02 2.24 2dcdA1 GLN 237 HG2 0.05 0.03 -0.00 -0.04 2.40 2.43 2dcdA1 GLN 237 HG3 0.03 0.07 -0.34 -0.04 2.39 2.12 2dcdA1 GLN 237 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2dcdA1 GLN 237 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 2dcdA1 ASP 238 H 0.17 0.05 -0.14 -0.55 8.40 7.95 2dcdA1 ASP 238 HA 0.18 -0.09 0.25 -0.75 4.63 4.22 2dcdA1 ASP 238 HB2 0.10 0.06 -0.10 -0.04 2.71 2.73 2dcdA1 ASP 238 HB3 0.09 0.21 -0.03 -0.04 2.70 2.93 2dcdA1 HIS 239 H 0.30 0.01 -0.40 -0.55 8.41 7.77 2dcdA1 HIS 239 HA 0.14 0.11 0.39 -0.75 4.63 4.51 2dcdA1 HIS 239 HB2 0.14 -0.01 -0.00 -0.04 3.26 3.34 2dcdA1 HIS 239 HB3 0.20 0.11 0.10 -0.04 3.20 3.56 2dcdA1 HIS 239 HD2 0.28 0.04 -0.11 -0.04 6.97 7.14 2dcdA1 HIS 239 HE1 0.04 0.21 0.09 -0.04 7.75 8.04 2dcdA1 CYS 240 H -0.11 0.21 0.26 -0.55 8.50 8.31 2dcdA1 CYS 240 HA 0.09 0.05 0.42 -0.75 4.58 4.38 2dcdA1 CYS 240 HB2 0.32 0.21 -0.05 -0.04 2.97 3.40 2dcdA1 CYS 240 HB3 0.33 -0.03 0.31 -0.04 2.97 3.54 2dcdA1 GLY 241 H 0.11 0.56 -0.38 -0.55 8.43 8.18 2dcdA1 GLY 241 HA2 0.09 0.02 0.30 -0.51 4.01 3.91 2dcdA1 GLY 241 HA3 0.09 0.10 0.49 -0.51 4.01 4.18 2dcdA1 ILE 242 H 0.18 0.42 -0.41 -0.55 8.25 7.88 2dcdA1 ILE 242 HA 0.09 0.25 0.24 -0.75 4.18 4.00 2dcdA1 ILE 242 HB 0.14 0.13 0.01 -0.04 1.89 2.13 2dcdA1 ILE 242 HG12 -0.13 0.01 -0.06 -0.04 1.49 1.27 2dcdA1 ILE 242 HG13 0.02 0.01 -0.11 -0.04 1.21 1.09 2dcdA1 ILE 242 HG23 0.32 -0.01 -0.11 -0.04 0.93 1.09 2dcdA1 ILE 242 HD13 -0.76 -0.01 -0.17 -0.04 0.88 -0.10 2dcdA1 GLU 243 H 0.09 -0.05 -0.37 -0.55 8.60 7.74 2dcdA1 GLU 243 HA -0.11 0.28 0.79 -0.75 4.29 4.49 2dcdA1 GLU 243 HB2 0.13 -0.07 -0.01 -0.04 2.09 2.09 2dcdA1 GLU 243 HB3 0.08 0.01 -0.00 -0.04 1.99 2.04 2dcdA1 GLU 243 HG2 0.38 0.05 -0.07 -0.04 2.34 2.66 2dcdA1 GLU 243 HG3 0.20 0.12 -0.24 -0.04 2.34 2.37 2dcdA1 SER 244 H 0.04 0.34 -0.28 -0.55 8.46 8.01 2dcdA1 SER 244 HA 0.02 0.08 0.55 -0.75 4.49 4.38 2dcdA1 SER 244 HB2 0.03 0.00 0.15 -0.04 3.95 4.08 2dcdA1 SER 244 HB3 0.04 -0.12 0.10 -0.04 3.93 3.92 2dcdA1 GLU 245 H -0.02 0.13 -0.37 -0.55 8.60 7.80 2dcdA1 GLU 245 HA -0.01 0.20 0.70 -0.75 4.29 4.43 2dcdA1 GLU 245 HB2 0.02 0.05 -0.24 -0.04 2.09 1.87 2dcdA1 GLU 245 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 2dcdA1 GLU 245 HG2 0.02 0.00 0.08 -0.04 2.34 2.39 2dcdA1 GLU 245 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 2dcdA1 ILE 246 H -0.06 0.25 -0.03 -0.55 8.25 7.87 2dcdA1 ILE 246 HA -0.11 0.37 0.93 -0.75 4.18 4.61 2dcdA1 ILE 246 HB -0.10 0.09 0.14 -0.04 1.89 1.98 2dcdA1 ILE 246 HG12 -0.26 -0.04 0.01 -0.04 1.49 1.16 2dcdA1 ILE 246 HG13 -0.21 0.07 -0.01 -0.04 1.21 1.02 2dcdA1 ILE 246 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.62 2dcdA1 ILE 246 HD13 -0.18 -0.00 -0.02 -0.04 0.88 0.64 2dcdA1 VAL 247 H -0.20 0.68 0.47 -0.55 8.24 8.64 2dcdA1 VAL 247 HA -0.31 0.14 1.06 -0.75 4.13 4.27 2dcdA1 VAL 247 HB -0.44 0.08 0.05 -0.04 2.12 1.77 2dcdA1 VAL 247 HG13 -0.07 -0.04 -0.29 -0.04 0.97 0.54 2dcdA1 VAL 247 HG23 -0.21 -0.01 -0.15 -0.04 0.95 0.54 2dcdA1 ALA 248 H -0.89 0.66 0.35 -0.55 8.40 7.98 2dcdA1 ALA 248 HA -2.62 0.13 0.62 -0.75 4.34 1.72 2dcdA1 ALA 248 HB3 -0.54 0.01 -0.01 -0.04 1.41 0.83 2dcdA1 GLY 249 H -0.42 0.47 0.22 -0.55 8.43 8.16 2dcdA1 GLY 249 HA2 -0.40 -0.09 0.29 -0.51 4.01 3.30 2dcdA1 GLY 249 HA3 0.37 0.20 0.47 -0.51 4.01 4.54 2dcdA1 MET 250 H 0.21 0.18 0.19 -0.55 8.47 8.50 2dcdA1 MET 250 HA 0.19 0.33 1.00 -0.75 4.52 5.28 2dcdA1 MET 250 HB2 0.08 -0.13 0.03 -0.04 2.15 2.09 2dcdA1 MET 250 HB3 -0.02 0.18 0.03 -0.04 2.03 2.18 2dcdA1 MET 250 HG2 0.28 -0.17 -0.27 -0.04 2.63 2.43 2dcdA1 MET 250 HG3 0.06 -0.04 -0.07 -0.04 2.56 2.47 2dcdA1 MET 250 HE3 -0.35 0.00 0.00 -0.04 2.10 1.72 2dcdA1 PRO 251 HA -0.25 0.01 0.68 -0.51 4.44 4.36 2dcdA1 PRO 251 HB2 0.21 0.19 0.05 -0.04 2.28 2.69 2dcdA1 PRO 251 HB3 0.58 -0.04 0.04 -0.04 2.02 2.56 2dcdA1 PRO 251 HG2 0.16 0.11 0.07 -0.04 2.03 2.34 2dcdA1 PRO 251 HG3 0.26 0.20 -0.08 -0.04 2.03 2.37 2dcdA1 PRO 251 HD2 -0.00 0.07 0.26 -0.04 3.68 3.97 2dcdA1 PRO 251 HD3 0.44 0.12 0.07 -0.04 3.65 4.24 2dcdA1 CYS 252 H -0.12 0.45 0.22 -0.55 8.50 8.51 2dcdA1 CYS 252 HA -0.06 -0.07 0.43 -0.75 4.58 4.12 2dcdA1 CYS 252 HB2 -0.03 0.07 0.09 -0.04 2.97 3.06 2dcdA1 CYS 252 HB3 -0.05 -0.05 -0.04 -0.04 2.97 2.79 2dcdA1 THR 253 H -0.01 0.01 0.09 -0.55 8.28 7.82 2dcdA1 THR 253 HA 0.02 -0.03 0.21 -0.75 4.39 3.83 2dcdA1 THR 253 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 2dcdA1 THR 253 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07