============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 18 0.900 0.114 18.402 11.280 -99.200 -91.000 PHE 20 1.000 -1.113 11.450 8.945 -99.200 -91.000 TYR 31 0.840 -11.343 -13.307 -7.127 -99.200 -91.000 PHE 49 1.000 1.954 14.385 5.598 -99.200 -91.000 TYR 51 0.840 -3.258 12.058 0.594 -99.200 -91.000 PHE 58 1.000 -4.475 6.552 3.027 -99.200 -91.000 PHE 62 1.000 -9.336 -4.587 -3.303 -99.200 -91.000 TYR 65 0.840 -1.149 -13.253 -6.755 -99.200 -91.000 TYR 72 0.840 0.700 -15.435 2.683 -99.200 -91.000 PHE 73 1.000 -0.344 -10.890 -0.574 -99.200 -91.000 PHE 77 1.000 -8.626 -11.079 3.574 -99.200 -91.000 TYR 81 0.840 -2.972 -9.186 4.129 -99.200 -91.000 HIS 82 0.900 0.331 -9.372 11.207 -99.200 -91.000 TRP 83 1.040 0.039 -4.227 4.577 -99.200 -91.000 TRP6 83 1.020 1.065 -2.094 4.579 -99.200 -91.000 TYR 89 0.840 10.253 8.440 1.071 -99.200 -91.000 PHE 108 1.000 -10.736 -7.255 1.271 -99.200 -91.000 PHE 109 1.000 -14.988 -3.595 8.181 -99.200 -91.000 TYR 110 0.840 -7.620 -1.865 3.699 -99.200 -91.000 PHE 114 1.000 3.154 7.138 6.591 -99.200 -91.000 PHE 119 1.000 9.854 12.268 4.829 -99.200 -91.000 TRP 133 1.040 4.266 6.752 -4.692 -99.200 -91.000 TRP6 133 1.020 6.439 6.609 -3.746 -99.200 -91.000 TYR 141 0.840 12.604 -11.344 -0.755 -99.200 -91.000 HIS 162 0.900 11.762 9.892 -12.045 -99.200 -91.000 TYR 163 0.840 12.419 12.031 -1.934 -99.200 -91.000 PHE 167 1.000 7.470 2.038 -0.707 -99.200 -91.000 TYR 171 0.840 3.179 -7.932 1.655 -99.200 -91.000 HIS 183 0.900 4.347 -13.998 -6.384 -99.200 -91.000 HIS 187 0.900 2.410 -3.165 -6.595 -99.200 -91.000 HIS 194 0.900 -5.087 17.183 -5.884 -99.200 -91.000 TYR 198 0.840 -2.823 16.582 -2.706 -99.200 -91.000 TYR 204 0.840 -7.159 2.488 -11.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3adfA1 ILE 4 HA -0.12 -0.09 0.18 -0.75 4.18 3.40 3adfA1 ILE 4 HB 0.13 -0.04 0.09 -0.04 1.89 2.03 3adfA1 ILE 4 HG12 0.05 -0.00 0.03 -0.04 1.49 1.52 3adfA1 ILE 4 HG13 0.05 0.03 0.07 -0.04 1.21 1.32 3adfA1 ILE 4 HG23 -0.15 0.01 -0.16 -0.04 0.93 0.60 3adfA1 ILE 4 HD13 -0.27 -0.01 -0.02 -0.04 0.88 0.53 3adfA1 LYS 5 H -0.06 0.06 0.07 -0.55 8.42 7.94 3adfA1 LYS 5 HA 0.07 0.08 0.47 -0.75 4.32 4.18 3adfA1 LYS 5 HB2 -0.00 0.41 0.15 -0.04 1.87 2.39 3adfA1 LYS 5 HB3 0.02 -0.10 0.21 -0.04 1.79 1.88 3adfA1 LYS 5 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 3adfA1 LYS 5 HG3 -0.06 0.01 0.12 -0.04 1.46 1.50 3adfA1 LYS 5 HD2 -0.03 -0.05 0.09 -0.04 1.69 1.66 3adfA1 LYS 5 HD3 -0.00 -0.02 0.09 -0.04 1.68 1.71 3adfA1 LYS 5 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 3adfA1 LYS 5 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 3adfA1 PRO 6 HA 0.35 0.02 0.53 -0.51 4.44 4.82 3adfA1 PRO 6 HB2 0.08 -0.01 0.01 -0.04 2.28 2.32 3adfA1 PRO 6 HB3 0.10 -0.00 0.11 -0.04 2.02 2.19 3adfA1 PRO 6 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 3adfA1 PRO 6 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 3adfA1 PRO 6 HD2 0.05 0.05 0.26 -0.04 3.68 3.99 3adfA1 PRO 6 HD3 0.05 0.17 0.26 -0.04 3.65 4.10 3adfA1 GLU 7 H 0.07 0.11 -0.02 -0.55 8.60 8.22 3adfA1 GLU 7 HA 0.12 0.33 0.90 -0.75 4.29 4.88 3adfA1 GLU 7 HB2 0.07 -0.02 0.05 -0.04 2.09 2.15 3adfA1 GLU 7 HB3 0.05 -0.07 0.11 -0.04 1.99 2.03 3adfA1 GLU 7 HG2 0.04 -0.03 -0.31 -0.04 2.34 2.00 3adfA1 GLU 7 HG3 0.07 0.08 0.01 -0.04 2.34 2.46 3adfA1 MET 8 H 0.17 0.64 0.35 -0.55 8.47 9.08 3adfA1 MET 8 HA -0.05 0.20 0.92 -0.75 4.52 4.83 3adfA1 MET 8 HB2 0.19 -0.04 0.02 -0.04 2.15 2.29 3adfA1 MET 8 HB3 -0.26 0.05 0.06 -0.04 2.03 1.83 3adfA1 MET 8 HG2 -0.06 0.07 -0.56 -0.04 2.63 2.03 3adfA1 MET 8 HG3 -0.19 0.01 -0.13 -0.04 2.56 2.21 3adfA1 MET 8 HE3 -0.14 0.19 0.27 -0.04 2.10 2.39 3adfA1 LYS 9 H -0.08 0.81 0.49 -0.55 8.42 9.09 3adfA1 LYS 9 HA 0.03 0.20 1.21 -0.75 4.32 5.00 3adfA1 LYS 9 HB2 -0.09 -0.00 0.13 -0.04 1.87 1.86 3adfA1 LYS 9 HB3 -0.09 0.02 0.14 -0.04 1.79 1.82 3adfA1 LYS 9 HG2 -0.02 0.02 0.10 -0.04 1.46 1.52 3adfA1 LYS 9 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 3adfA1 LYS 9 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 3adfA1 LYS 9 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.60 3adfA1 LYS 9 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 3adfA1 LYS 9 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3adfA1 ILE 10 H -0.03 0.72 0.42 -0.55 8.25 8.81 3adfA1 ILE 10 HA -0.09 0.24 0.99 -0.75 4.18 4.57 3adfA1 ILE 10 HB -0.05 -0.15 -0.08 -0.04 1.89 1.57 3adfA1 ILE 10 HG12 0.43 0.07 -0.23 -0.04 1.49 1.72 3adfA1 ILE 10 HG13 0.22 -0.06 -0.66 -0.04 1.21 0.67 3adfA1 ILE 10 HG23 -0.38 0.01 -0.26 -0.04 0.93 0.26 3adfA1 ILE 10 HD13 -0.14 0.01 -0.30 -0.04 0.88 0.41 3adfA1 LYS 11 H -0.37 0.71 0.31 -0.55 8.42 8.51 3adfA1 LYS 11 HA -0.11 0.26 0.82 -0.75 4.32 4.53 3adfA1 LYS 11 HB2 -0.15 -0.02 0.11 -0.04 1.87 1.77 3adfA1 LYS 11 HB3 -0.35 0.02 0.16 -0.04 1.79 1.58 3adfA1 LYS 11 HG2 0.08 0.01 -0.10 -0.04 1.46 1.41 3adfA1 LYS 11 HG3 0.02 0.04 0.19 -0.04 1.46 1.67 3adfA1 LYS 11 HD2 0.14 -0.03 0.02 -0.04 1.69 1.78 3adfA1 LYS 11 HD3 0.42 -0.02 -0.02 -0.04 1.68 2.02 3adfA1 LYS 11 HE2 0.16 -0.03 -0.02 -0.04 2.99 3.05 3adfA1 LYS 11 HE3 0.13 0.02 -0.03 -0.04 2.99 3.06 3adfA1 LEU 12 H -0.02 0.51 0.36 -0.55 8.37 8.67 3adfA1 LEU 12 HA 0.09 0.21 0.94 -0.75 4.35 4.84 3adfA1 LEU 12 HB2 0.28 0.06 0.00 -0.04 1.64 1.95 3adfA1 LEU 12 HB3 -0.08 0.02 -0.12 -0.04 1.64 1.43 3adfA1 LEU 12 HG 0.05 -0.08 0.01 -0.04 1.64 1.58 3adfA1 LEU 12 HD13 0.31 -0.00 -0.38 -0.04 0.93 0.83 3adfA1 LEU 12 HD23 0.20 0.02 -0.23 -0.04 0.89 0.84 3adfA1 CYS 13 H 0.16 0.57 0.37 -0.55 8.50 9.05 3adfA1 CYS 13 HA 0.13 0.18 0.87 -0.75 4.58 5.01 3adfA1 CYS 13 HB2 0.09 0.00 0.08 -0.04 2.97 3.10 3adfA1 CYS 13 HB3 0.08 -0.02 0.22 -0.04 2.97 3.21 3adfA1 MET 14 H 0.22 0.90 0.33 -0.55 8.47 9.37 3adfA1 MET 14 HA 0.08 0.28 1.08 -0.75 4.52 5.21 3adfA1 MET 14 HB2 0.28 -0.00 -0.10 -0.04 2.15 2.28 3adfA1 MET 14 HB3 0.37 -0.05 0.07 -0.04 2.03 2.38 3adfA1 MET 14 HG2 -0.03 0.03 -0.50 -0.04 2.63 2.09 3adfA1 MET 14 HG3 0.02 0.02 -0.25 -0.04 2.56 2.30 3adfA1 MET 14 HE3 0.33 -0.01 -0.29 -0.04 2.10 2.09 3adfA1 ARG 15 H -0.04 0.75 0.37 -0.55 8.46 8.99 3adfA1 ARG 15 HA -0.19 0.19 1.06 -0.75 4.34 4.64 3adfA1 ARG 15 HB2 -0.07 -0.01 0.20 -0.04 1.90 1.98 3adfA1 ARG 15 HB3 -0.09 -0.02 0.14 -0.04 1.80 1.79 3adfA1 ARG 15 HG2 -0.02 -0.00 -0.14 -0.04 1.67 1.46 3adfA1 ARG 15 HG3 -0.01 0.07 -0.06 -0.04 1.67 1.62 3adfA1 ARG 15 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 3adfA1 ARG 15 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.15 3adfA1 GLY 16 H -0.55 0.55 0.40 -0.55 8.43 8.28 3adfA1 GLY 16 HA2 -0.17 0.17 0.95 -0.51 4.01 4.44 3adfA1 GLY 16 HA3 -0.70 -0.01 0.24 -0.51 4.01 3.04 3adfA1 THR 17 H 0.15 0.58 0.41 -0.55 8.28 8.87 3adfA1 THR 17 HA 0.27 0.48 0.70 -0.75 4.39 5.08 3adfA1 THR 17 HB 0.06 -0.05 0.04 -0.04 4.32 4.33 3adfA1 THR 17 HG23 0.09 -0.03 -0.36 -0.04 1.22 0.88 3adfA1 VAL 18 H 0.25 0.52 0.10 -0.55 8.24 8.57 3adfA1 VAL 18 HA 0.11 0.16 0.91 -0.75 4.13 4.55 3adfA1 VAL 18 HB -0.52 0.08 -0.02 -0.04 2.12 1.62 3adfA1 VAL 18 HG13 -0.36 -0.01 -0.21 -0.04 0.97 0.34 3adfA1 VAL 18 HG23 -0.17 -0.01 -0.29 -0.04 0.95 0.43 3adfA1 ASN 19 H 0.12 0.53 0.20 -0.55 8.53 8.84 3adfA1 ASN 19 HA 0.09 -0.06 0.40 -0.75 4.76 4.43 3adfA1 ASN 19 HB2 0.09 0.16 -0.08 -0.04 2.88 3.01 3adfA1 ASN 19 HB3 0.09 0.05 0.30 -0.04 2.79 3.18 3adfA1 ASN 19 HD21 0.16 0.26 0.04 -0.04 7.03 7.45 3adfA1 ASN 19 HD22 0.09 0.07 0.02 -0.04 7.74 7.88 3adfA1 GLY 20 H 0.09 0.07 -0.29 -0.55 8.43 7.76 3adfA1 GLY 20 HA2 0.07 -0.02 0.25 -0.51 4.01 3.80 3adfA1 GLY 20 HA3 0.08 0.14 0.39 -0.51 4.01 4.11 3adfA1 HIS 21 H 0.23 0.46 -0.53 -0.55 8.41 8.02 3adfA1 HIS 21 HA 0.11 0.07 0.69 -0.75 4.63 4.75 3adfA1 HIS 21 HB2 0.12 0.03 0.07 -0.04 3.26 3.44 3adfA1 HIS 21 HB3 0.20 0.01 0.14 -0.04 3.20 3.51 3adfA1 HIS 21 HD2 0.28 -0.14 -0.21 -0.04 6.97 6.86 3adfA1 HIS 21 HE1 0.06 -0.07 -0.05 -0.04 7.75 7.65 3adfA1 ASN 22 H -0.17 0.11 0.24 -0.55 8.53 8.16 3adfA1 ASN 22 HA 0.07 0.27 0.77 -0.75 4.76 5.13 3adfA1 ASN 22 HB2 -0.08 -0.05 0.14 -0.04 2.88 2.85 3adfA1 ASN 22 HB3 -0.04 -0.01 0.08 -0.04 2.79 2.78 3adfA1 ASN 22 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3adfA1 ASN 22 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.68 3adfA1 PHE 23 H -0.12 0.49 0.35 -0.55 8.34 8.51 3adfA1 PHE 23 HA 0.06 0.09 0.32 -0.75 4.62 4.33 3adfA1 PHE 23 HB2 0.16 0.05 0.09 -0.04 3.15 3.41 3adfA1 PHE 23 HB3 0.26 0.17 -0.21 -0.04 3.06 3.24 3adfA1 PHE 23 HD2 0.19 0.11 -0.41 -0.04 7.28 7.13 3adfA1 PHE 23 HE2 0.05 -0.03 -0.38 -0.04 7.38 6.97 3adfA1 PHE 23 HZ -0.20 -0.01 -0.27 -0.04 7.32 6.80 3adfA1 VAL 24 H 0.19 0.38 0.35 -0.55 8.24 8.61 3adfA1 VAL 24 HA -0.02 0.41 0.97 -0.75 4.13 4.73 3adfA1 VAL 24 HB 0.06 -0.10 0.07 -0.04 2.12 2.11 3adfA1 VAL 24 HG13 0.05 0.02 -0.05 -0.04 0.97 0.95 3adfA1 VAL 24 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.77 3adfA1 ILE 25 H 0.16 0.77 0.33 -0.55 8.25 8.96 3adfA1 ILE 25 HA 0.19 0.17 0.92 -0.75 4.18 4.72 3adfA1 ILE 25 HB 0.49 -0.02 0.00 -0.04 1.89 2.33 3adfA1 ILE 25 HG12 0.30 0.01 -0.13 -0.04 1.49 1.63 3adfA1 ILE 25 HG13 0.45 0.00 -0.50 -0.04 1.21 1.12 3adfA1 ILE 25 HG23 0.22 -0.01 -0.32 -0.04 0.93 0.78 3adfA1 ILE 25 HD13 0.41 0.00 -0.20 -0.04 0.88 1.05 3adfA1 GLU 26 H 0.10 0.61 0.37 -0.55 8.60 9.12 3adfA1 GLU 26 HA 0.10 0.23 1.08 -0.75 4.29 4.95 3adfA1 GLU 26 HB2 0.05 -0.02 0.14 -0.04 2.09 2.23 3adfA1 GLU 26 HB3 0.05 0.07 0.19 -0.04 1.99 2.26 3adfA1 GLU 26 HG2 0.07 0.04 0.07 -0.04 2.34 2.48 3adfA1 GLU 26 HG3 0.07 -0.10 -0.06 -0.04 2.34 2.20 3adfA1 GLY 27 H 0.04 0.52 0.40 -0.55 8.43 8.84 3adfA1 GLY 27 HA2 -0.04 0.28 0.92 -0.51 4.01 4.66 3adfA1 GLY 27 HA3 -0.07 -0.02 0.35 -0.51 4.01 3.76 3adfA1 GLU 28 H -0.04 0.55 0.44 -0.55 8.60 9.01 3adfA1 GLU 28 HA -0.06 0.33 0.71 -0.75 4.29 4.52 3adfA1 GLU 28 HB2 -0.03 0.06 0.30 -0.04 2.09 2.37 3adfA1 GLU 28 HB3 -0.02 0.02 0.13 -0.04 1.99 2.07 3adfA1 GLU 28 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 3adfA1 GLU 28 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.23 3adfA1 GLY 29 H -0.05 0.59 0.48 -0.55 8.43 8.91 3adfA1 GLY 29 HA2 -0.02 -0.00 0.52 -0.51 4.01 4.00 3adfA1 GLY 29 HA3 -0.03 0.25 0.76 -0.51 4.01 4.49 3adfA1 LYS 30 H -0.02 0.53 0.46 -0.55 8.42 8.84 3adfA1 LYS 30 HA 0.06 0.29 1.13 -0.75 4.32 5.04 3adfA1 LYS 30 HB2 0.03 -0.07 0.01 -0.04 1.87 1.80 3adfA1 LYS 30 HB3 0.05 0.05 0.09 -0.04 1.79 1.94 3adfA1 LYS 30 HG2 0.01 0.10 -0.13 -0.04 1.46 1.39 3adfA1 LYS 30 HG3 0.00 -0.11 -0.24 -0.04 1.46 1.07 3adfA1 LYS 30 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 3adfA1 LYS 30 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 3adfA1 LYS 30 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 3adfA1 LYS 30 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3adfA1 GLY 31 H 0.20 0.63 0.44 -0.55 8.43 9.16 3adfA1 GLY 31 HA2 0.04 0.02 0.65 -0.51 4.01 4.21 3adfA1 GLY 31 HA3 -0.19 0.12 0.48 -0.51 4.01 3.91 3adfA1 ASN 32 H 0.22 0.55 0.18 -0.55 8.53 8.93 3adfA1 ASN 32 HA 0.20 0.56 1.02 -0.75 4.76 5.79 3adfA1 ASN 32 HB2 0.15 -0.09 0.23 -0.04 2.88 3.13 3adfA1 ASN 32 HB3 0.15 -0.02 0.18 -0.04 2.79 3.06 3adfA1 ASN 32 HD21 0.08 -0.01 -0.07 -0.04 7.03 7.00 3adfA1 ASN 32 HD22 0.11 -0.02 -0.02 -0.04 7.74 7.77 3adfA1 PRO 33 HA -0.05 0.02 0.34 -0.51 4.44 4.24 3adfA1 PRO 33 HB2 -0.66 0.03 -0.01 -0.04 2.28 1.59 3adfA1 PRO 33 HB3 -0.44 0.12 -0.03 -0.04 2.02 1.63 3adfA1 PRO 33 HG2 -0.13 0.27 -0.08 -0.04 2.03 2.05 3adfA1 PRO 33 HG3 -0.35 -0.03 -0.13 -0.04 2.03 1.47 3adfA1 PRO 33 HD2 0.13 0.29 0.11 -0.04 3.68 4.17 3adfA1 PRO 33 HD3 0.35 0.24 -0.42 -0.04 3.65 3.78 3adfA1 TYR 34 H 0.09 0.15 -0.15 -0.55 8.29 7.83 3adfA1 TYR 34 HA 0.07 0.22 0.58 -0.75 4.56 4.68 3adfA1 TYR 34 HB2 0.05 -0.04 0.06 -0.04 3.06 3.10 3adfA1 TYR 34 HB3 0.05 -0.01 0.12 -0.04 2.98 3.10 3adfA1 TYR 34 HD2 0.04 -0.03 0.04 -0.04 7.15 7.16 3adfA1 TYR 34 HE2 0.01 0.10 -0.15 -0.04 6.85 6.77 3adfA1 GLU 35 H 0.16 0.18 -0.30 -0.55 8.60 8.09 3adfA1 GLU 35 HA 0.10 0.15 0.82 -0.75 4.29 4.61 3adfA1 GLU 35 HB2 0.11 0.00 0.04 -0.04 2.09 2.20 3adfA1 GLU 35 HB3 0.09 -0.02 0.11 -0.04 1.99 2.13 3adfA1 GLU 35 HG2 0.14 -0.03 0.02 -0.04 2.34 2.43 3adfA1 GLU 35 HG3 0.10 -0.02 0.01 -0.04 2.34 2.39 3adfA1 GLY 36 H 0.12 0.28 -0.31 -0.55 8.43 7.97 3adfA1 GLY 36 HA2 0.10 0.02 -0.22 -0.51 4.01 3.40 3adfA1 GLY 36 HA3 0.03 0.12 0.41 -0.51 4.01 4.06 3adfA1 THR 37 H 0.14 0.24 -0.00 -0.55 8.28 8.11 3adfA1 THR 37 HA -0.13 0.55 1.13 -0.75 4.39 5.18 3adfA1 THR 37 HB 0.17 -0.02 0.07 -0.04 4.32 4.50 3adfA1 THR 37 HG23 0.09 0.04 -0.19 -0.04 1.22 1.13 3adfA1 GLN 38 H -0.20 0.40 0.34 -0.55 8.47 8.47 3adfA1 GLN 38 HA -0.18 0.11 0.86 -0.75 4.36 4.39 3adfA1 GLN 38 HB2 -0.53 0.02 -0.17 -0.04 2.15 1.43 3adfA1 GLN 38 HB3 -1.30 0.05 -0.17 -0.04 2.02 0.56 3adfA1 GLN 38 HG2 -0.32 0.04 -0.40 -0.04 2.40 1.69 3adfA1 GLN 38 HG3 -0.25 -0.14 -0.05 -0.04 2.39 1.91 3adfA1 GLN 38 HE21 0.05 0.12 -0.39 -0.04 6.97 6.72 3adfA1 GLN 38 HE22 -0.04 0.03 -0.27 -0.04 7.69 7.38 3adfA1 ILE 39 H -0.05 0.70 0.43 -0.55 8.25 8.78 3adfA1 ILE 39 HA 0.08 0.35 1.07 -0.75 4.18 4.92 3adfA1 ILE 39 HB 0.02 -0.05 0.17 -0.04 1.89 1.99 3adfA1 ILE 39 HG12 0.08 -0.01 -0.04 -0.04 1.49 1.48 3adfA1 ILE 39 HG13 0.05 -0.03 -0.02 -0.04 1.21 1.18 3adfA1 ILE 39 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 3adfA1 ILE 39 HD13 0.35 0.02 -0.36 -0.04 0.88 0.85 3adfA1 LEU 40 H 0.02 0.45 0.34 -0.55 8.37 8.64 3adfA1 LEU 40 HA -0.03 0.16 0.88 -0.75 4.35 4.61 3adfA1 LEU 40 HB2 0.02 -0.01 0.01 -0.04 1.64 1.61 3adfA1 LEU 40 HB3 -0.05 0.01 -0.21 -0.04 1.64 1.35 3adfA1 LEU 40 HG -0.01 -0.00 -0.41 -0.04 1.64 1.18 3adfA1 LEU 40 HD13 0.16 0.01 -0.22 -0.04 0.93 0.85 3adfA1 LEU 40 HD23 -0.03 -0.01 -0.32 -0.04 0.89 0.48 3adfA1 ASP 41 H -0.03 0.81 0.42 -0.55 8.40 9.06 3adfA1 ASP 41 HA -0.03 0.25 1.16 -0.75 4.63 5.25 3adfA1 ASP 41 HB2 -0.02 0.02 0.26 -0.04 2.71 2.93 3adfA1 ASP 41 HB3 -0.03 -0.02 0.09 -0.04 2.70 2.70 3adfA1 LEU 42 H -0.06 0.77 0.41 -0.55 8.37 8.94 3adfA1 LEU 42 HA -0.09 0.26 1.20 -0.75 4.35 4.97 3adfA1 LEU 42 HB2 -0.06 -0.05 0.06 -0.04 1.64 1.54 3adfA1 LEU 42 HB3 -0.18 0.01 -0.11 -0.04 1.64 1.32 3adfA1 LEU 42 HG -0.21 -0.07 -0.51 -0.04 1.64 0.80 3adfA1 LEU 42 HD13 -0.30 -0.01 -0.20 -0.04 0.93 0.38 3adfA1 LEU 42 HD23 -0.86 0.01 -0.25 -0.04 0.89 -0.25 3adfA1 ASN 43 H 0.01 0.85 0.40 -0.55 8.53 9.25 3adfA1 ASN 43 HA 0.04 0.46 1.26 -0.75 4.76 5.76 3adfA1 ASN 43 HB2 0.03 -0.04 0.14 -0.04 2.88 2.97 3adfA1 ASN 43 HB3 0.04 0.04 -0.05 -0.04 2.79 2.78 3adfA1 ASN 43 HD21 -0.01 -0.03 -0.20 -0.04 7.03 6.75 3adfA1 ASN 43 HD22 0.00 0.06 -0.16 -0.04 7.74 7.60 3adfA1 VAL 44 H 0.10 0.54 0.36 -0.55 8.24 8.69 3adfA1 VAL 44 HA 0.18 0.11 0.74 -0.75 4.13 4.40 3adfA1 VAL 44 HB 0.10 -0.09 0.23 -0.04 2.12 2.32 3adfA1 VAL 44 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 3adfA1 VAL 44 HG23 0.18 0.03 0.05 -0.04 0.95 1.17 3adfA1 THR 45 H 0.13 0.56 0.39 -0.55 8.28 8.81 3adfA1 THR 45 HA 0.07 0.21 1.02 -0.75 4.39 4.93 3adfA1 THR 45 HB 0.05 -0.03 0.14 -0.04 4.32 4.45 3adfA1 THR 45 HG23 0.06 0.05 -0.09 -0.04 1.22 1.20 3adfA1 GLU 46 H 0.13 0.41 0.30 -0.55 8.60 8.89 3adfA1 GLU 46 HA 0.07 0.12 0.54 -0.75 4.29 4.27 3adfA1 GLU 46 HB2 0.07 -0.13 0.06 -0.04 2.09 2.05 3adfA1 GLU 46 HB3 0.05 0.05 0.00 -0.04 1.99 2.05 3adfA1 GLU 46 HG2 0.04 0.07 0.15 -0.04 2.34 2.56 3adfA1 GLU 46 HG3 0.05 0.01 -0.40 -0.04 2.34 1.96 3adfA1 GLY 47 H 0.09 0.17 0.11 -0.55 8.43 8.26 3adfA1 GLY 47 HA2 0.10 0.04 0.30 -0.51 4.01 3.94 3adfA1 GLY 47 HA3 0.22 0.30 0.64 -0.51 4.01 4.66 3adfA1 ALA 48 H 0.12 -0.04 -0.23 -0.55 8.40 7.70 3adfA1 ALA 48 HA 0.07 0.01 0.43 -0.75 4.34 4.10 3adfA1 ALA 48 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.42 3adfA1 PRO 49 HA 0.00 -0.07 0.39 -0.51 4.44 4.25 3adfA1 PRO 49 HB2 -0.04 0.14 -0.02 -0.04 2.28 2.32 3adfA1 PRO 49 HB3 -0.00 -0.09 0.08 -0.04 2.02 1.97 3adfA1 PRO 49 HG2 -0.05 0.08 0.07 -0.04 2.03 2.09 3adfA1 PRO 49 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.03 3adfA1 PRO 49 HD2 0.02 0.11 0.17 -0.04 3.68 3.94 3adfA1 PRO 49 HD3 0.02 0.05 0.29 -0.04 3.65 3.97 3adfA1 LEU 50 H -0.11 0.05 0.10 -0.55 8.37 7.87 3adfA1 LEU 50 HA -0.33 0.19 0.35 -0.75 4.35 3.81 3adfA1 LEU 50 HB2 -0.49 0.02 0.11 -0.04 1.64 1.24 3adfA1 LEU 50 HB3 -1.49 -0.01 -0.05 -0.04 1.64 0.05 3adfA1 LEU 50 HG -0.12 -0.09 0.02 -0.04 1.64 1.41 3adfA1 LEU 50 HD13 -0.28 -0.01 -0.09 -0.04 0.93 0.51 3adfA1 LEU 50 HD23 -0.17 0.05 -0.12 -0.04 0.89 0.61 3adfA1 PRO 51 HA -0.20 0.21 0.81 -0.51 4.44 4.75 3adfA1 PRO 51 HB2 -0.10 -0.00 0.26 -0.04 2.28 2.39 3adfA1 PRO 51 HB3 -0.19 0.05 0.10 -0.04 2.02 1.94 3adfA1 PRO 51 HG2 -0.04 -0.02 -0.00 -0.04 2.03 1.92 3adfA1 PRO 51 HG3 -0.41 0.00 0.08 -0.04 2.03 1.67 3adfA1 PRO 51 HD2 -0.12 0.01 0.04 -0.04 3.68 3.56 3adfA1 PRO 51 HD3 -0.77 0.23 0.17 -0.04 3.65 3.24 3adfA1 PHE 52 H -0.66 0.28 -0.54 -0.55 8.34 6.87 3adfA1 PHE 52 HA -0.22 0.25 0.51 -0.75 4.62 4.40 3adfA1 PHE 52 HB2 -0.31 -0.14 -0.12 -0.04 3.15 2.54 3adfA1 PHE 52 HB3 -0.21 0.12 -0.25 -0.04 3.06 2.69 3adfA1 PHE 52 HD2 -0.25 0.14 -0.46 -0.04 7.28 6.68 3adfA1 PHE 52 HE2 -0.45 0.03 -0.22 -0.04 7.38 6.70 3adfA1 PHE 52 HZ -1.43 0.00 -0.23 -0.04 7.32 5.62 3adfA1 ALA 53 H -0.09 0.28 0.15 -0.55 8.40 8.20 3adfA1 ALA 53 HA -0.25 0.10 0.32 -0.75 4.34 3.76 3adfA1 ALA 53 HB3 -0.16 -0.03 0.12 -0.04 1.41 1.30 3adfA1 TYR 54 H -0.34 0.23 0.16 -0.55 8.29 7.79 3adfA1 TYR 54 HA -0.11 0.13 0.33 -0.75 4.56 4.16 3adfA1 TYR 54 HB2 -0.69 0.12 0.10 -0.04 3.06 2.55 3adfA1 TYR 54 HB3 -0.32 -0.02 -0.01 -0.04 2.98 2.59 3adfA1 TYR 54 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.96 3adfA1 TYR 54 HE2 0.19 0.04 -0.12 -0.04 6.85 6.91 3adfA1 ASP 55 H -0.00 0.12 -0.28 -0.55 8.40 7.69 3adfA1 ASP 55 HA 0.33 0.05 0.25 -0.75 4.63 4.51 3adfA1 ASP 55 HB2 -0.15 -0.01 -0.16 -0.04 2.71 2.35 3adfA1 ASP 55 HB3 -0.33 0.00 -0.13 -0.04 2.70 2.20 3adfA1 ILE 56 H 0.11 0.37 -0.63 -0.55 8.25 7.55 3adfA1 ILE 56 HA 0.66 0.02 0.09 -0.75 4.18 4.19 3adfA1 ILE 56 HB 0.40 -0.01 -0.05 -0.04 1.89 2.19 3adfA1 ILE 56 HG12 0.03 0.33 -0.11 -0.04 1.49 1.70 3adfA1 ILE 56 HG13 -0.16 0.03 -0.47 -0.04 1.21 0.57 3adfA1 ILE 56 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3adfA1 ILE 56 HD13 -0.31 -0.03 -0.19 -0.04 0.88 0.31 3adfA1 LEU 57 H 0.07 0.57 -0.60 -0.55 8.37 7.87 3adfA1 LEU 57 HA -0.31 0.13 0.42 -0.75 4.35 3.84 3adfA1 LEU 57 HB2 -0.26 0.13 -0.12 -0.04 1.64 1.35 3adfA1 LEU 57 HB3 -0.55 -0.05 -0.14 -0.04 1.64 0.87 3adfA1 LEU 57 HG -0.28 0.02 -0.14 -0.04 1.64 1.20 3adfA1 LEU 57 HD13 -0.53 0.00 -0.17 -0.04 0.93 0.19 3adfA1 LEU 57 HD23 -0.90 -0.00 -0.29 -0.04 0.89 -0.35 3adfA1 THR 58 H 0.35 0.39 -0.20 -0.55 8.28 8.27 3adfA1 THR 58 HA 0.49 0.05 -0.03 -0.75 4.39 4.15 3adfA1 THR 58 HB 0.35 0.02 -0.13 -0.04 4.32 4.51 3adfA1 THR 58 HG23 0.50 0.02 -0.17 -0.04 1.22 1.54 3adfA1 THR 59 H 0.13 0.15 -0.29 -0.55 8.28 7.73 3adfA1 THR 59 HA -0.01 0.13 0.23 -0.75 4.39 3.99 3adfA1 THR 59 HB -0.18 0.04 -0.07 -0.04 4.32 4.07 3adfA1 THR 59 HG23 -0.58 -0.01 -0.14 -0.04 1.22 0.45 3adfA1 VAL 60 H 0.09 0.27 -0.66 -0.55 8.24 7.39 3adfA1 VAL 60 HA 0.43 0.10 0.40 -0.75 4.13 4.30 3adfA1 VAL 60 HB 0.00 0.13 -0.04 -0.04 2.12 2.17 3adfA1 VAL 60 HG13 0.21 -0.01 -0.21 -0.04 0.97 0.90 3adfA1 VAL 60 HG23 0.38 -0.02 -0.20 -0.04 0.95 1.06 3adfA1 PHE 61 H 0.05 0.28 -0.26 -0.55 8.34 7.86 3adfA1 PHE 61 HA 0.27 0.06 0.21 -0.75 4.62 4.41 3adfA1 PHE 61 HB2 0.19 0.15 -0.07 -0.04 3.15 3.37 3adfA1 PHE 61 HB3 0.20 -0.05 -0.14 -0.04 3.06 3.03 3adfA1 PHE 61 HD2 0.21 -0.01 -0.27 -0.04 7.28 7.17 3adfA1 PHE 61 HE2 0.04 -0.03 -0.23 -0.04 7.38 7.12 3adfA1 PHE 61 HZ 0.13 -0.02 -0.20 -0.04 7.32 7.18 3adfA1 ASN 65 HA 0.14 -0.09 0.13 -0.75 4.76 4.19 3adfA1 ASN 65 HB2 -0.33 0.07 0.04 -0.04 2.88 2.63 3adfA1 ASN 65 HB3 0.27 0.02 0.07 -0.04 2.79 3.11 3adfA1 ASN 65 HD21 -1.62 0.04 -0.13 -0.04 7.03 5.28 3adfA1 ASN 65 HD22 0.05 0.05 -0.11 -0.04 7.74 7.69 3adfA1 ARG 66 H -0.10 0.14 -0.07 -0.55 8.46 7.87 3adfA1 ARG 66 HA -0.24 0.18 0.15 -0.75 4.34 3.68 3adfA1 ARG 66 HB2 -1.78 -0.04 -0.11 -0.04 1.90 -0.07 3adfA1 ARG 66 HB3 -1.62 -0.02 -0.05 -0.04 1.80 0.07 3adfA1 ARG 66 HG2 -0.39 0.05 -0.12 -0.04 1.67 1.17 3adfA1 ARG 66 HG3 -1.03 -0.02 -0.14 -0.04 1.67 0.44 3adfA1 ARG 66 HD2 -0.09 -0.01 -0.17 -0.04 3.22 2.91 3adfA1 ARG 66 HD3 -0.33 -0.04 -0.14 -0.04 3.22 2.67 3adfA1 ALA 67 H -0.03 0.03 -0.83 -0.55 8.40 7.01 3adfA1 ALA 67 HA -0.01 -0.02 0.44 -0.75 4.34 4.00 3adfA1 ALA 67 HB3 -0.27 0.02 -0.15 -0.04 1.41 0.97 3adfA1 PHE 68 H 0.04 0.60 -0.23 -0.55 8.34 8.19 3adfA1 PHE 68 HA -0.03 0.07 0.65 -0.75 4.62 4.56 3adfA1 PHE 68 HB2 -0.03 0.14 -0.04 -0.04 3.15 3.18 3adfA1 PHE 68 HB3 -0.02 -0.05 -0.27 -0.04 3.06 2.68 3adfA1 PHE 68 HD2 0.01 0.08 -0.28 -0.04 7.28 7.05 3adfA1 PHE 68 HE2 0.12 -0.04 -0.31 -0.04 7.38 7.11 3adfA1 PHE 68 HZ 0.30 0.02 -0.24 -0.04 7.32 7.36 3adfA1 THR 69 H 0.03 0.62 -0.14 -0.55 8.28 8.24 3adfA1 THR 69 HA -0.00 0.23 0.57 -0.75 4.39 4.44 3adfA1 THR 69 HB 0.24 -0.01 -0.13 -0.04 4.32 4.38 3adfA1 THR 69 HG23 -0.24 -0.02 -0.31 -0.04 1.22 0.62 3adfA1 LYS 70 H -0.03 0.54 0.29 -0.55 8.42 8.67 3adfA1 LYS 70 HA 0.10 0.21 0.78 -0.75 4.32 4.66 3adfA1 LYS 70 HB2 0.05 -0.01 -0.33 -0.04 1.87 1.54 3adfA1 LYS 70 HB3 -0.01 -0.08 0.17 -0.04 1.79 1.82 3adfA1 LYS 70 HG2 0.04 -0.08 -0.21 -0.04 1.46 1.18 3adfA1 LYS 70 HG3 0.09 0.28 0.13 -0.04 1.46 1.91 3adfA1 LYS 70 HD2 0.03 0.08 0.01 -0.04 1.69 1.77 3adfA1 LYS 70 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.54 3adfA1 LYS 70 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 3adfA1 LYS 70 HE3 0.06 0.02 0.04 -0.04 2.99 3.07 3adfA1 TYR 71 H 0.22 0.27 0.20 -0.55 8.29 8.42 3adfA1 TYR 71 HA 0.01 0.10 0.89 -0.75 4.56 4.80 3adfA1 TYR 71 HB2 0.04 0.00 0.13 -0.04 3.06 3.19 3adfA1 TYR 71 HB3 0.01 0.21 -0.04 -0.04 2.98 3.12 3adfA1 TYR 71 HD2 -0.03 0.12 -0.21 -0.04 7.15 6.99 3adfA1 TYR 71 HE2 -0.14 0.04 -0.12 -0.04 6.85 6.59 3adfA1 PRO 72 HA 0.04 0.05 0.45 -0.51 4.44 4.47 3adfA1 PRO 72 HB2 0.03 -0.13 -0.07 -0.04 2.28 2.07 3adfA1 PRO 72 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 3adfA1 PRO 72 HG2 -0.03 -0.05 0.01 -0.04 2.03 1.92 3adfA1 PRO 72 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 3adfA1 PRO 72 HD2 -0.07 0.02 0.14 -0.04 3.68 3.73 3adfA1 PRO 72 HD3 -0.10 0.38 0.23 -0.04 3.65 4.12 3adfA1 ALA 73 H 0.04 0.10 0.18 -0.55 8.40 8.17 3adfA1 ALA 73 HA 0.05 0.19 0.43 -0.75 4.34 4.26 3adfA1 ALA 73 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 3adfA1 ASP 74 H 0.03 -0.01 -0.34 -0.55 8.40 7.52 3adfA1 ASP 74 HA 0.01 0.18 0.47 -0.75 4.63 4.54 3adfA1 ASP 74 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 3adfA1 ASP 74 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 3adfA1 ILE 75 H 0.05 0.36 -0.47 -0.55 8.25 7.64 3adfA1 ILE 75 HA -0.03 0.11 0.79 -0.75 4.18 4.29 3adfA1 ILE 75 HB 0.13 0.04 0.01 -0.04 1.89 2.02 3adfA1 ILE 75 HG12 -0.03 0.09 -0.02 -0.04 1.49 1.49 3adfA1 ILE 75 HG13 0.00 -0.15 -0.29 -0.04 1.21 0.73 3adfA1 ILE 75 HG23 -0.27 0.03 -0.10 -0.04 0.93 0.55 3adfA1 ILE 75 HD13 -0.04 0.02 -0.05 -0.04 0.88 0.77 3adfA1 GLN 76 H -0.06 0.08 0.01 -0.55 8.47 7.96 3adfA1 GLN 76 HA -0.08 0.06 0.35 -0.75 4.36 3.94 3adfA1 GLN 76 HB2 -0.04 0.04 0.03 -0.04 2.15 2.14 3adfA1 GLN 76 HB3 -0.05 -0.12 0.17 -0.04 2.02 1.97 3adfA1 GLN 76 HG2 -0.03 0.07 -0.28 -0.04 2.40 2.11 3adfA1 GLN 76 HG3 -0.08 -0.11 -0.34 -0.04 2.39 1.81 3adfA1 GLN 76 HE21 -0.05 -0.05 -0.11 -0.04 6.97 6.72 3adfA1 GLN 76 HE22 0.00 0.43 -0.17 -0.04 7.69 7.92 3adfA1 ASP 77 H -0.18 0.18 0.11 -0.55 8.40 7.97 3adfA1 ASP 77 HA -0.99 0.14 0.77 -0.75 4.63 3.79 3adfA1 ASP 77 HB2 -0.38 0.16 0.09 -0.04 2.71 2.55 3adfA1 ASP 77 HB3 -0.18 -0.01 0.20 -0.04 2.70 2.67 3adfA1 TYR 78 H -0.25 0.35 -0.12 -0.55 8.29 7.73 3adfA1 TYR 78 HA -0.29 0.11 0.30 -0.75 4.56 3.93 3adfA1 TYR 78 HB2 -0.36 0.07 0.04 -0.04 3.06 2.77 3adfA1 TYR 78 HB3 -0.90 -0.04 0.03 -0.04 2.98 2.02 3adfA1 TYR 78 HD2 -0.79 0.10 -0.22 -0.04 7.15 6.20 3adfA1 TYR 78 HE2 -0.19 0.06 -0.17 -0.04 6.85 6.51 3adfA1 PHE 79 H -0.26 0.12 -0.27 -0.55 8.34 7.37 3adfA1 PHE 79 HA -0.40 0.06 0.07 -0.75 4.62 3.60 3adfA1 PHE 79 HB2 -0.12 0.15 -0.17 -0.04 3.15 2.97 3adfA1 PHE 79 HB3 -0.22 -0.06 -0.37 -0.04 3.06 2.37 3adfA1 PHE 79 HD2 -0.42 0.02 -0.15 -0.04 7.28 6.68 3adfA1 PHE 79 HE2 -0.26 0.02 -0.14 -0.04 7.38 6.95 3adfA1 PHE 79 HZ -0.85 0.03 -0.15 -0.04 7.32 6.31 3adfA1 LYS 80 H 0.02 0.14 -0.14 -0.55 8.42 7.89 3adfA1 LYS 80 HA 0.21 0.05 0.44 -0.75 4.32 4.27 3adfA1 LYS 80 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 3adfA1 LYS 80 HB3 0.05 0.04 -0.00 -0.04 1.79 1.83 3adfA1 LYS 80 HG2 -0.13 -0.01 0.04 -0.04 1.46 1.32 3adfA1 LYS 80 HG3 -0.07 0.03 0.08 -0.04 1.46 1.45 3adfA1 LYS 80 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 3adfA1 LYS 80 HD3 -0.28 -0.00 -0.01 -0.04 1.68 1.34 3adfA1 LYS 80 HE2 -0.54 -0.09 -0.06 -0.04 2.99 2.27 3adfA1 LYS 80 HE3 -0.79 -0.11 -0.16 -0.04 2.99 1.89 3adfA1 GLN 81 H -0.11 0.23 -0.59 -0.55 8.47 7.46 3adfA1 GLN 81 HA -0.00 0.14 0.52 -0.75 4.36 4.26 3adfA1 GLN 81 HB2 -0.19 0.10 0.07 -0.04 2.15 2.09 3adfA1 GLN 81 HB3 -0.13 -0.06 0.11 -0.04 2.02 1.90 3adfA1 GLN 81 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.32 3adfA1 GLN 81 HG3 -0.05 -0.01 -0.04 -0.04 2.39 2.25 3adfA1 GLN 81 HE21 -0.07 -0.14 -0.08 -0.04 6.97 6.63 3adfA1 GLN 81 HE22 -0.08 0.07 -0.00 -0.04 7.69 7.64 3adfA1 THR 82 H -0.16 0.41 -0.40 -0.55 8.28 7.58 3adfA1 THR 82 HA -0.27 0.14 0.66 -0.75 4.39 4.17 3adfA1 THR 82 HB -0.29 0.09 0.12 -0.04 4.32 4.20 3adfA1 THR 82 HG23 -0.63 0.03 -0.07 -0.04 1.22 0.51 3adfA1 PHE 83 H 0.16 0.33 -0.31 -0.55 8.34 7.97 3adfA1 PHE 83 HA 0.09 -0.07 0.53 -0.75 4.62 4.42 3adfA1 PHE 83 HB2 0.09 0.20 0.06 -0.04 3.15 3.45 3adfA1 PHE 83 HB3 0.10 -0.01 0.02 -0.04 3.06 3.13 3adfA1 PHE 83 HD2 0.17 0.14 -0.06 -0.04 7.28 7.49 3adfA1 PHE 83 HE2 0.32 -0.01 -0.26 -0.04 7.38 7.39 3adfA1 PHE 83 HZ 0.35 -0.05 -0.16 -0.04 7.32 7.41 3adfA1 PRO 84 HA 0.36 0.07 0.32 -0.51 4.44 4.69 3adfA1 PRO 84 HB2 0.12 0.03 0.03 -0.04 2.28 2.41 3adfA1 PRO 84 HB3 0.12 0.03 0.10 -0.04 2.02 2.22 3adfA1 PRO 84 HG2 0.06 0.00 0.08 -0.04 2.03 2.14 3adfA1 PRO 84 HG3 0.06 0.00 0.10 -0.04 2.03 2.15 3adfA1 PRO 84 HD2 0.05 0.08 0.09 -0.04 3.68 3.86 3adfA1 PRO 84 HD3 0.08 0.13 0.40 -0.04 3.65 4.22 3adfA1 GLU 85 H 0.04 0.19 0.08 -0.55 8.60 8.36 3adfA1 GLU 85 HA 0.06 -0.01 0.28 -0.75 4.29 3.86 3adfA1 GLU 85 HB2 -0.03 0.11 0.18 -0.04 2.09 2.31 3adfA1 GLU 85 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 3adfA1 GLU 85 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 3adfA1 GLU 85 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 3adfA1 GLY 86 H -0.23 0.75 0.15 -0.55 8.43 8.55 3adfA1 GLY 86 HA2 -0.90 -0.06 0.13 -0.51 4.01 2.68 3adfA1 GLY 86 HA3 -0.04 0.30 0.86 -0.51 4.01 4.62 3adfA1 TYR 87 H 0.01 0.64 0.42 -0.55 8.29 8.81 3adfA1 TYR 87 HA 0.03 0.08 0.69 -0.75 4.56 4.61 3adfA1 TYR 87 HB2 0.02 0.07 -0.20 -0.04 3.06 2.92 3adfA1 TYR 87 HB3 -0.15 0.02 -0.29 -0.04 2.98 2.53 3adfA1 TYR 87 HD2 0.07 0.01 -0.21 -0.04 7.15 6.99 3adfA1 TYR 87 HE2 0.54 -0.01 -0.19 -0.04 6.85 7.15 3adfA1 HIS 88 H -0.06 0.58 0.35 -0.55 8.41 8.73 3adfA1 HIS 88 HA -0.30 0.21 1.04 -0.75 4.63 4.82 3adfA1 HIS 88 HB2 -0.15 0.06 0.18 -0.04 3.26 3.31 3adfA1 HIS 88 HB3 -0.11 -0.06 0.15 -0.04 3.20 3.14 3adfA1 HIS 88 HD2 0.02 -0.04 -0.06 -0.04 6.97 6.85 3adfA1 HIS 88 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.62 3adfA1 TRP 89 H -0.44 0.50 0.44 -0.55 7.97 7.92 3adfA1 TRP 89 HA -0.09 0.27 0.96 -0.75 4.62 5.01 3adfA1 TRP 89 HB2 -0.37 0.04 0.13 -0.04 3.23 2.99 3adfA1 TRP 89 HB3 0.18 -0.06 0.03 -0.04 3.23 3.33 3adfA1 TRP 89 HD1 -0.05 -0.05 -0.17 -0.04 7.22 6.91 3adfA1 TRP 89 HE1 -0.16 0.08 -0.16 -0.04 10.20 9.92 3adfA1 TRP 89 HE3 -0.18 -0.00 -0.49 -0.04 7.59 6.88 3adfA1 TRP 89 HZ2 -0.06 0.31 -0.10 -0.04 7.44 7.55 3adfA1 TRP 89 HZ3 -0.13 -0.05 -0.22 -0.04 7.13 6.69 3adfA1 TRP 89 HH2 -0.05 -0.07 -0.13 -0.04 7.19 6.90 3adfA1 GLU 90 H 0.13 0.54 0.45 -0.55 8.60 9.18 3adfA1 GLU 90 HA -0.01 0.30 1.16 -0.75 4.29 4.99 3adfA1 GLU 90 HB2 0.00 -0.06 0.11 -0.04 2.09 2.11 3adfA1 GLU 90 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 3adfA1 GLU 90 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 3adfA1 GLU 90 HG3 -0.05 0.21 -0.14 -0.04 2.34 2.32 3adfA1 ARG 91 H 0.04 0.57 0.41 -0.55 8.46 8.93 3adfA1 ARG 91 HA -0.05 0.36 1.23 -0.75 4.34 5.13 3adfA1 ARG 91 HB2 0.13 -0.01 -0.24 -0.04 1.90 1.74 3adfA1 ARG 91 HB3 0.20 -0.05 0.02 -0.04 1.80 1.93 3adfA1 ARG 91 HG2 -0.36 -0.02 -0.38 -0.04 1.67 0.87 3adfA1 ARG 91 HG3 -0.24 0.09 -0.09 -0.04 1.67 1.39 3adfA1 ARG 91 HD2 -0.29 -0.03 -0.24 -0.04 3.22 2.62 3adfA1 ARG 91 HD3 -0.89 -0.05 -0.21 -0.04 3.22 2.02 3adfA1 SER 92 H -0.10 0.46 0.42 -0.55 8.46 8.70 3adfA1 SER 92 HA -0.14 0.24 1.13 -0.75 4.49 4.97 3adfA1 SER 92 HB2 -0.09 -0.00 0.09 -0.04 3.95 3.90 3adfA1 SER 92 HB3 -0.08 -0.01 0.14 -0.04 3.93 3.94 3adfA1 MET 93 H -0.16 0.64 0.29 -0.55 8.47 8.69 3adfA1 MET 93 HA -0.30 0.24 0.90 -0.75 4.52 4.61 3adfA1 MET 93 HB2 -0.15 -0.00 0.07 -0.04 2.15 2.03 3adfA1 MET 93 HB3 -0.30 -0.06 -0.10 -0.04 2.03 1.53 3adfA1 MET 93 HG2 -1.97 -0.02 -0.19 -0.04 2.63 0.40 3adfA1 MET 93 HG3 -0.70 0.02 -0.70 -0.04 2.56 1.15 3adfA1 MET 93 HE3 -0.23 0.03 -0.41 -0.04 2.10 1.45 3adfA1 THR 94 H -0.11 0.61 0.24 -0.55 8.28 8.47 3adfA1 THR 94 HA -0.03 0.21 1.02 -0.75 4.39 4.83 3adfA1 THR 94 HB -0.04 -0.04 0.23 -0.04 4.32 4.42 3adfA1 THR 94 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 3adfA1 TYR 95 H 0.16 0.63 0.29 -0.55 8.29 8.82 3adfA1 TYR 95 HA -0.07 0.21 0.85 -0.75 4.56 4.79 3adfA1 TYR 95 HB2 0.05 0.05 0.16 -0.04 3.06 3.28 3adfA1 TYR 95 HB3 -0.19 -0.10 0.12 -0.04 2.98 2.76 3adfA1 TYR 95 HD2 -0.27 0.15 -0.14 -0.04 7.15 6.84 3adfA1 TYR 95 HE2 0.37 0.02 -0.18 -0.04 6.85 7.02 3adfA1 GLU 96 H -0.08 0.55 0.26 -0.55 8.60 8.78 3adfA1 GLU 96 HA 0.04 0.10 0.40 -0.75 4.29 4.07 3adfA1 GLU 96 HB2 0.07 0.04 0.15 -0.04 2.09 2.31 3adfA1 GLU 96 HB3 0.02 -0.01 0.17 -0.04 1.99 2.13 3adfA1 GLU 96 HG2 -0.10 0.08 0.21 -0.04 2.34 2.49 3adfA1 GLU 96 HG3 0.25 0.02 -0.06 -0.04 2.34 2.51 3adfA1 ASP 97 H 0.24 -0.01 -0.43 -0.55 8.40 7.66 3adfA1 ASP 97 HA 0.12 0.30 1.01 -0.75 4.63 5.31 3adfA1 ASP 97 HB2 0.14 0.05 0.24 -0.04 2.71 3.09 3adfA1 ASP 97 HB3 0.26 0.00 0.05 -0.04 2.70 2.97 3adfA1 GLN 98 H 0.08 0.61 -0.15 -0.55 8.47 8.47 3adfA1 GLN 98 HA 0.00 0.03 0.28 -0.75 4.36 3.92 3adfA1 GLN 98 HB2 0.01 0.35 0.12 -0.04 2.15 2.60 3adfA1 GLN 98 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.06 3adfA1 GLN 98 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.31 3adfA1 GLN 98 HG3 0.03 -0.01 -0.31 -0.04 2.39 2.06 3adfA1 GLN 98 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3adfA1 GLN 98 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 3adfA1 GLY 99 H -0.01 -0.11 -0.55 -0.55 8.43 7.21 3adfA1 GLY 99 HA2 -0.58 0.21 0.39 -0.51 4.01 3.53 3adfA1 GLY 99 HA3 -1.01 -0.14 0.21 -0.51 4.01 2.55 3adfA1 ILE 100 H -0.39 0.69 0.37 -0.55 8.25 8.37 3adfA1 ILE 100 HA -0.03 0.27 1.11 -0.75 4.18 4.77 3adfA1 ILE 100 HB -0.10 -0.07 0.10 -0.04 1.89 1.78 3adfA1 ILE 100 HG12 -0.08 0.11 -0.64 -0.04 1.49 0.84 3adfA1 ILE 100 HG13 -0.06 -0.02 -0.05 -0.04 1.21 1.03 3adfA1 ILE 100 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.72 3adfA1 ILE 100 HD13 -0.04 -0.02 0.03 -0.04 0.88 0.80 3adfA1 CYS 101 H -0.03 0.58 0.41 -0.55 8.50 8.91 3adfA1 CYS 101 HA -0.17 0.44 1.22 -0.75 4.58 5.31 3adfA1 CYS 101 HB2 -0.03 -0.05 0.02 -0.04 2.97 2.88 3adfA1 CYS 101 HB3 -0.59 0.08 0.02 -0.04 2.97 2.44 3adfA1 THR 102 H -0.34 0.48 0.46 -0.55 8.28 8.33 3adfA1 THR 102 HA -0.18 0.31 1.08 -0.75 4.39 4.85 3adfA1 THR 102 HB -0.14 0.04 0.10 -0.04 4.32 4.28 3adfA1 THR 102 HG23 -0.11 -0.02 -0.05 -0.04 1.22 1.00 3adfA1 ALA 103 H -0.12 0.60 0.43 -0.55 8.40 8.76 3adfA1 ALA 103 HA -0.18 0.26 0.78 -0.75 4.34 4.44 3adfA1 ALA 103 HB3 0.03 0.00 0.00 -0.04 1.41 1.41 3adfA1 THR 104 H -0.23 0.56 0.40 -0.55 8.28 8.47 3adfA1 THR 104 HA -0.42 0.30 1.12 -0.75 4.39 4.63 3adfA1 THR 104 HB -0.19 -0.07 0.17 -0.04 4.32 4.19 3adfA1 THR 104 HG23 -0.18 0.02 -0.00 -0.04 1.22 1.02 3adfA1 SER 105 H -1.06 0.54 0.34 -0.55 8.46 7.72 3adfA1 SER 105 HA -0.44 0.30 1.01 -0.75 4.49 4.61 3adfA1 SER 105 HB2 -1.24 0.04 -0.12 -0.04 3.95 2.59 3adfA1 SER 105 HB3 -2.04 -0.08 0.05 -0.04 3.93 1.82 3adfA1 ASN 106 H -0.17 0.58 0.32 -0.55 8.53 8.72 3adfA1 ASN 106 HA -0.11 0.16 1.16 -0.75 4.76 5.20 3adfA1 ASN 106 HB2 -0.12 -0.02 0.07 -0.04 2.88 2.77 3adfA1 ASN 106 HB3 -0.05 -0.05 0.26 -0.04 2.79 2.91 3adfA1 ASN 106 HD21 -0.10 0.01 -0.03 -0.04 7.03 6.86 3adfA1 ASN 106 HD22 -0.17 -0.04 -0.00 -0.04 7.74 7.49 3adfA1 ILE 107 H -0.14 0.74 0.44 -0.55 8.25 8.74 3adfA1 ILE 107 HA 0.23 0.35 1.21 -0.75 4.18 5.22 3adfA1 ILE 107 HB -0.25 -0.03 0.15 -0.04 1.89 1.71 3adfA1 ILE 107 HG12 -0.24 0.02 -0.17 -0.04 1.49 1.06 3adfA1 ILE 107 HG13 -0.32 -0.07 -0.28 -0.04 1.21 0.50 3adfA1 ILE 107 HG23 0.47 -0.01 -0.13 -0.04 0.93 1.22 3adfA1 ILE 107 HD13 -0.21 0.00 -0.14 -0.04 0.88 0.50 3adfA1 SER 108 H 0.40 0.60 0.44 -0.55 8.46 9.35 3adfA1 SER 108 HA 0.34 0.24 0.89 -0.75 4.49 5.21 3adfA1 SER 108 HB2 0.19 -0.02 0.19 -0.04 3.95 4.27 3adfA1 SER 108 HB3 0.15 0.03 -0.00 -0.04 3.93 4.06 3adfA1 MET 109 H 0.31 0.33 0.24 -0.55 8.47 8.80 3adfA1 MET 109 HA 0.33 0.28 1.01 -0.75 4.52 5.39 3adfA1 MET 109 HB2 0.53 -0.03 -0.27 -0.04 2.15 2.34 3adfA1 MET 109 HB3 0.31 0.05 0.09 -0.04 2.03 2.44 3adfA1 MET 109 HG2 -0.07 0.05 -0.13 -0.04 2.63 2.44 3adfA1 MET 109 HG3 -0.47 -0.04 -0.15 -0.04 2.56 1.86 3adfA1 MET 109 HE3 -0.44 0.01 -0.05 -0.04 2.10 1.57 3adfA1 ARG 110 H 0.33 0.71 0.22 -0.55 8.46 9.18 3adfA1 ARG 110 HA 0.12 0.09 0.60 -0.75 4.34 4.39 3adfA1 ARG 110 HB2 0.40 -0.03 0.14 -0.04 1.90 2.37 3adfA1 ARG 110 HB3 0.10 -0.04 0.08 -0.04 1.80 1.89 3adfA1 ARG 110 HG2 0.01 -0.03 -0.36 -0.04 1.67 1.24 3adfA1 ARG 110 HG3 -0.28 -0.04 -0.04 -0.04 1.67 1.27 3adfA1 ARG 110 HD2 -0.03 -0.08 0.05 -0.04 3.22 3.12 3adfA1 ARG 110 HD3 0.06 0.15 0.34 -0.04 3.22 3.73 3adfA1 GLY 111 H 0.05 0.15 0.09 -0.55 8.43 8.18 3adfA1 GLY 111 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 3adfA1 GLY 111 HA3 0.02 -0.01 0.57 -0.51 4.01 4.08 3adfA1 ASP 112 H -0.02 0.10 0.23 -0.55 8.40 8.17 3adfA1 ASP 112 HA -0.12 0.18 0.64 -0.75 4.63 4.58 3adfA1 ASP 112 HB2 -0.05 0.07 0.28 -0.04 2.71 2.97 3adfA1 ASP 112 HB3 -0.03 -0.02 0.17 -0.04 2.70 2.77 3adfA1 CYS 113 H -0.08 0.39 -0.59 -0.55 8.50 7.67 3adfA1 CYS 113 HA -0.24 0.19 1.16 -0.75 4.58 4.94 3adfA1 CYS 113 HB2 -0.14 -0.10 -0.12 -0.04 2.97 2.57 3adfA1 CYS 113 HB3 -0.16 0.04 0.07 -0.04 2.97 2.88 3adfA1 PHE 114 H -0.15 0.69 0.31 -0.55 8.34 8.65 3adfA1 PHE 114 HA 0.09 0.22 0.99 -0.75 4.62 5.17 3adfA1 PHE 114 HB2 0.04 -0.04 0.16 -0.04 3.15 3.27 3adfA1 PHE 114 HB3 0.36 0.02 -0.01 -0.04 3.06 3.39 3adfA1 PHE 114 HD2 0.09 0.09 -0.08 -0.04 7.28 7.34 3adfA1 PHE 114 HE2 -1.34 -0.00 -0.14 -0.04 7.38 5.86 3adfA1 PHE 114 HZ -0.59 0.02 -0.12 -0.04 7.32 6.58 3adfA1 PHE 115 H 0.54 0.72 0.31 -0.55 8.34 9.36 3adfA1 PHE 115 HA 0.04 0.47 1.09 -0.75 4.62 5.46 3adfA1 PHE 115 HB2 0.14 -0.09 0.04 -0.04 3.15 3.20 3adfA1 PHE 115 HB3 0.09 -0.00 0.02 -0.04 3.06 3.12 3adfA1 PHE 115 HD2 0.08 0.00 -0.18 -0.04 7.28 7.14 3adfA1 PHE 115 HE2 0.03 -0.04 -0.03 -0.04 7.38 7.30 3adfA1 PHE 115 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.21 3adfA1 TYR 116 H 0.11 0.48 0.43 -0.55 8.29 8.76 3adfA1 TYR 116 HA 0.12 0.30 1.11 -0.75 4.56 5.34 3adfA1 TYR 116 HB2 0.15 -0.13 0.06 -0.04 3.06 3.10 3adfA1 TYR 116 HB3 0.09 0.02 -0.10 -0.04 2.98 2.96 3adfA1 TYR 116 HD2 0.21 0.02 -0.42 -0.04 7.15 6.93 3adfA1 TYR 116 HE2 0.13 0.07 -0.13 -0.04 6.85 6.89 3adfA1 ASP 117 H 0.10 0.62 0.32 -0.55 8.40 8.89 3adfA1 ASP 117 HA 0.09 0.15 1.04 -0.75 4.63 5.15 3adfA1 ASP 117 HB2 0.06 0.00 0.04 -0.04 2.71 2.77 3adfA1 ASP 117 HB3 0.01 -0.00 0.27 -0.04 2.70 2.94 3adfA1 ILE 118 H 0.05 0.59 0.37 -0.55 8.25 8.72 3adfA1 ILE 118 HA -0.13 0.34 1.11 -0.75 4.18 4.74 3adfA1 ILE 118 HB 0.08 -0.06 0.08 -0.04 1.89 1.95 3adfA1 ILE 118 HG12 -0.03 0.03 -0.20 -0.04 1.49 1.25 3adfA1 ILE 118 HG13 0.16 -0.13 -0.40 -0.04 1.21 0.80 3adfA1 ILE 118 HG23 -0.05 -0.00 -0.25 -0.04 0.93 0.59 3adfA1 ILE 118 HD13 0.34 0.01 -0.27 -0.04 0.88 0.92 3adfA1 ARG 119 H -0.14 0.67 0.49 -0.55 8.46 8.93 3adfA1 ARG 119 HA -0.05 0.35 1.06 -0.75 4.34 4.94 3adfA1 ARG 119 HB2 -0.08 0.00 0.04 -0.04 1.90 1.82 3adfA1 ARG 119 HB3 -0.11 -0.07 0.21 -0.04 1.80 1.79 3adfA1 ARG 119 HG2 -0.08 -0.04 -0.02 -0.04 1.67 1.49 3adfA1 ARG 119 HG3 -0.08 -0.03 -0.13 -0.04 1.67 1.39 3adfA1 ARG 119 HD2 -0.07 0.22 0.21 -0.04 3.22 3.54 3adfA1 ARG 119 HD3 -0.06 -0.06 0.00 -0.04 3.22 3.06 3adfA1 PHE 120 H 0.03 0.54 0.40 -0.55 8.34 8.76 3adfA1 PHE 120 HA -0.05 0.26 1.07 -0.75 4.62 5.15 3adfA1 PHE 120 HB2 -0.04 0.01 -0.21 -0.04 3.15 2.87 3adfA1 PHE 120 HB3 0.04 -0.05 -0.05 -0.04 3.06 2.96 3adfA1 PHE 120 HD2 0.07 -0.03 -0.31 -0.04 7.28 6.97 3adfA1 PHE 120 HE2 0.02 -0.00 -0.20 -0.04 7.38 7.16 3adfA1 PHE 120 HZ 0.12 -0.04 -0.21 -0.04 7.32 7.14 3adfA1 ASP 121 H -0.61 0.65 0.37 -0.55 8.40 8.26 3adfA1 ASP 121 HA 0.08 0.34 1.08 -0.75 4.63 5.37 3adfA1 ASP 121 HB2 -0.13 -0.05 0.10 -0.04 2.71 2.59 3adfA1 ASP 121 HB3 -0.05 -0.02 0.04 -0.04 2.70 2.63 3adfA1 GLY 122 H 0.13 0.61 0.46 -0.55 8.43 9.08 3adfA1 GLY 122 HA2 0.00 0.34 1.27 -0.51 4.01 5.11 3adfA1 GLY 122 HA3 0.27 -0.04 0.41 -0.51 4.01 4.13 3adfA1 THR 123 H -0.10 1.06 0.47 -0.55 8.28 9.16 3adfA1 THR 123 HA 0.02 0.02 1.00 -0.75 4.39 4.66 3adfA1 THR 123 HB -0.04 -0.01 0.10 -0.04 4.32 4.34 3adfA1 THR 123 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 3adfA1 ASN 124 H -0.00 0.13 0.18 -0.55 8.53 8.30 3adfA1 ASN 124 HA -0.01 0.05 0.30 -0.75 4.76 4.35 3adfA1 ASN 124 HB2 -0.10 0.21 -0.07 -0.04 2.88 2.88 3adfA1 ASN 124 HB3 -0.04 0.03 0.13 -0.04 2.79 2.87 3adfA1 ASN 124 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 3adfA1 ASN 124 HD22 -0.05 0.10 -0.04 -0.04 7.74 7.70 3adfA1 PHE 125 H 0.11 -0.00 -0.21 -0.55 8.34 7.68 3adfA1 PHE 125 HA 0.01 0.12 0.69 -0.75 4.62 4.69 3adfA1 PHE 125 HB2 -0.02 -0.01 0.00 -0.04 3.15 3.08 3adfA1 PHE 125 HB3 -0.03 0.00 -0.13 -0.04 3.06 2.86 3adfA1 PHE 125 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.08 3adfA1 PHE 125 HE2 -0.25 -0.00 -0.10 -0.04 7.38 6.99 3adfA1 PHE 125 HZ -0.26 0.06 -0.17 -0.04 7.32 6.90 3adfA1 PRO 126 HA 0.05 0.17 0.40 -0.51 4.44 4.55 3adfA1 PRO 126 HB2 0.04 -0.15 0.11 -0.04 2.28 2.23 3adfA1 PRO 126 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 3adfA1 PRO 126 HG2 0.09 -0.02 0.16 -0.04 2.03 2.21 3adfA1 PRO 126 HG3 0.06 0.20 0.16 -0.04 2.03 2.41 3adfA1 PRO 126 HD2 0.23 -0.10 0.23 -0.04 3.68 3.99 3adfA1 PRO 126 HD3 0.09 0.34 0.31 -0.04 3.65 4.35 3adfA1 PRO 127 HA 0.02 0.11 0.31 -0.51 4.44 4.38 3adfA1 PRO 127 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 3adfA1 PRO 127 HB3 0.02 0.05 0.15 -0.04 2.02 2.21 3adfA1 PRO 127 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 3adfA1 PRO 127 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 3adfA1 PRO 127 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 3adfA1 PRO 127 HD3 0.03 0.18 0.22 -0.04 3.65 4.04 3adfA1 ASN 128 H 0.01 0.02 -0.45 -0.55 8.53 7.56 3adfA1 ASN 128 HA -0.03 0.33 0.99 -0.75 4.76 5.30 3adfA1 ASN 128 HB2 -0.01 -0.04 0.01 -0.04 2.88 2.81 3adfA1 ASN 128 HB3 -0.02 0.02 0.14 -0.04 2.79 2.89 3adfA1 ASN 128 HD21 -0.01 -0.01 -0.12 -0.04 7.03 6.85 3adfA1 ASN 128 HD22 -0.02 0.13 -0.08 -0.04 7.74 7.73 3adfA1 GLY 129 H -0.01 0.61 -0.30 -0.55 8.43 8.18 3adfA1 GLY 129 HA2 -0.08 0.15 0.49 -0.51 4.01 4.06 3adfA1 GLY 129 HA3 -0.05 -0.02 0.33 -0.51 4.01 3.77 3adfA1 PRO 130 HA -0.19 0.17 0.24 -0.51 4.44 4.16 3adfA1 PRO 130 HB2 -0.37 -0.01 -0.11 -0.04 2.28 1.75 3adfA1 PRO 130 HB3 -0.27 0.13 0.02 -0.04 2.02 1.86 3adfA1 PRO 130 HG2 -1.29 -0.01 0.01 -0.04 2.03 0.70 3adfA1 PRO 130 HG3 -0.77 0.10 0.02 -0.04 2.03 1.34 3adfA1 PRO 130 HD2 -0.36 0.06 0.20 -0.04 3.68 3.54 3adfA1 PRO 130 HD3 -0.25 0.22 0.19 -0.04 3.65 3.76 3adfA1 VAL 131 H -0.30 0.12 -0.28 -0.55 8.24 7.22 3adfA1 VAL 131 HA -0.27 0.06 0.66 -0.75 4.13 3.82 3adfA1 VAL 131 HB -0.59 0.01 0.03 -0.04 2.12 1.53 3adfA1 VAL 131 HG13 -0.88 0.03 -0.17 -0.04 0.97 -0.09 3adfA1 VAL 131 HG23 -0.38 0.00 -0.06 -0.04 0.95 0.47 3adfA1 MET 132 H -0.16 0.12 -0.14 -0.55 8.47 7.74 3adfA1 MET 132 HA -0.09 0.17 0.56 -0.75 4.52 4.41 3adfA1 MET 132 HB2 -0.04 0.10 -0.00 -0.04 2.15 2.16 3adfA1 MET 132 HB3 -0.03 0.10 0.12 -0.04 2.03 2.18 3adfA1 MET 132 HG2 -0.02 -0.17 -0.15 -0.04 2.63 2.25 3adfA1 MET 132 HG3 0.04 0.05 -0.14 -0.04 2.56 2.47 3adfA1 MET 132 HE3 -0.18 -0.04 -0.29 -0.04 2.10 1.54 3adfA1 GLN 133 H -0.12 0.19 -0.49 -0.55 8.47 7.50 3adfA1 GLN 133 HA -0.08 0.22 0.70 -0.75 4.36 4.44 3adfA1 GLN 133 HB2 -0.10 -0.08 -0.17 -0.04 2.15 1.76 3adfA1 GLN 133 HB3 -0.07 -0.04 -0.01 -0.04 2.02 1.86 3adfA1 GLN 133 HG2 -0.06 0.04 -0.29 -0.04 2.40 2.05 3adfA1 GLN 133 HG3 -0.06 0.00 -0.16 -0.04 2.39 2.13 3adfA1 GLN 133 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.81 3adfA1 GLN 133 HE22 -0.03 0.43 0.10 -0.04 7.69 8.15 3adfA1 LYS 134 H -0.15 0.15 -0.48 -0.55 8.42 7.39 3adfA1 LYS 134 HA -0.17 -0.12 0.34 -0.75 4.32 3.61 3adfA1 LYS 134 HB2 -0.11 0.26 -0.33 -0.04 1.87 1.64 3adfA1 LYS 134 HB3 -0.14 -0.05 0.16 -0.04 1.79 1.72 3adfA1 LYS 134 HG2 -0.23 -0.14 -0.33 -0.04 1.46 0.72 3adfA1 LYS 134 HG3 -0.16 0.08 -0.44 -0.04 1.46 0.90 3adfA1 LYS 134 HD2 -0.12 0.03 -0.17 -0.04 1.69 1.39 3adfA1 LYS 134 HD3 -0.18 -0.04 -0.11 -0.04 1.68 1.31 3adfA1 LYS 134 HE2 -0.29 0.03 -0.21 -0.04 2.99 2.48 3adfA1 LYS 134 HE3 -0.17 0.06 -0.46 -0.04 2.99 2.38 3adfA1 LYS 135 H -0.16 0.52 0.12 -0.55 8.42 8.35 3adfA1 LYS 135 HA -0.09 0.27 0.75 -0.75 4.32 4.49 3adfA1 LYS 135 HB2 -0.14 -0.10 0.03 -0.04 1.87 1.62 3adfA1 LYS 135 HB3 -0.09 -0.02 0.17 -0.04 1.79 1.80 3adfA1 LYS 135 HG2 -0.13 -0.08 -0.15 -0.04 1.46 1.06 3adfA1 LYS 135 HG3 -0.09 0.01 -0.09 -0.04 1.46 1.25 3adfA1 LYS 135 HD2 -0.09 0.04 -1.10 -0.04 1.69 0.50 3adfA1 LYS 135 HD3 -0.08 0.06 -0.23 -0.04 1.68 1.39 3adfA1 LYS 135 HE2 -0.06 -0.08 -0.02 -0.04 2.99 2.79 3adfA1 LYS 135 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.91 3adfA1 THR 136 H -0.15 0.05 -0.20 -0.55 8.28 7.43 3adfA1 THR 136 HA -0.13 0.17 0.65 -0.75 4.39 4.33 3adfA1 THR 136 HB -0.22 0.01 -0.06 -0.04 4.32 4.01 3adfA1 THR 136 HG23 -0.18 0.01 -0.13 -0.04 1.22 0.88 3adfA1 LEU 137 H -0.12 0.68 0.32 -0.55 8.37 8.71 3adfA1 LEU 137 HA -0.03 0.21 0.94 -0.75 4.35 4.71 3adfA1 LEU 137 HB2 -0.06 0.07 -0.07 -0.04 1.64 1.54 3adfA1 LEU 137 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 3adfA1 LEU 137 HG -0.06 -0.03 -0.40 -0.04 1.64 1.12 3adfA1 LEU 137 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.70 3adfA1 LEU 137 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 3adfA1 LYS 138 H -0.12 0.21 0.25 -0.55 8.42 8.20 3adfA1 LYS 138 HA -0.03 -0.01 0.43 -0.75 4.32 3.96 3adfA1 LYS 138 HB2 0.10 0.11 0.14 -0.04 1.87 2.18 3adfA1 LYS 138 HB3 0.05 0.24 -0.05 -0.04 1.79 1.99 3adfA1 LYS 138 HG2 0.01 -0.12 -0.21 -0.04 1.46 1.10 3adfA1 LYS 138 HG3 0.06 -0.02 -0.37 -0.04 1.46 1.09 3adfA1 LYS 138 HD2 0.09 0.11 -0.05 -0.04 1.69 1.81 3adfA1 LYS 138 HD3 0.06 0.01 -0.08 -0.04 1.68 1.63 3adfA1 LYS 138 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.92 3adfA1 LYS 138 HE3 0.06 -0.07 -0.09 -0.04 2.99 2.85 3adfA1 TRP 139 H 0.19 0.13 0.14 -0.55 7.97 7.89 3adfA1 TRP 139 HA 0.08 0.11 0.86 -0.75 4.62 4.92 3adfA1 TRP 139 HB2 0.05 0.01 0.07 -0.04 3.23 3.32 3adfA1 TRP 139 HB3 -0.00 0.13 -0.01 -0.04 3.23 3.30 3adfA1 TRP 139 HD1 0.11 -0.01 -0.06 -0.04 7.22 7.22 3adfA1 TRP 139 HE1 0.18 0.42 -0.02 -0.04 10.20 10.74 3adfA1 TRP 139 HE3 -0.03 0.09 -0.27 -0.04 7.59 7.35 3adfA1 TRP 139 HZ2 0.38 0.03 -0.26 -0.04 7.44 7.55 3adfA1 TRP 139 HZ3 -0.02 -0.03 -0.34 -0.04 7.13 6.69 3adfA1 TRP 139 HH2 0.35 -0.01 -0.22 -0.04 7.19 7.27 3adfA1 GLU 140 H 0.28 0.66 0.38 -0.55 8.60 9.38 3adfA1 GLU 140 HA 0.15 0.08 0.69 -0.75 4.29 4.45 3adfA1 GLU 140 HB2 0.10 -0.07 0.16 -0.04 2.09 2.24 3adfA1 GLU 140 HB3 0.07 0.08 0.11 -0.04 1.99 2.22 3adfA1 GLU 140 HG2 0.27 -0.03 -0.02 -0.04 2.34 2.52 3adfA1 GLU 140 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 3adfA1 PRO 141 HA 0.08 0.22 0.68 -0.51 4.44 4.90 3adfA1 PRO 141 HB2 0.04 -0.04 0.04 -0.04 2.28 2.27 3adfA1 PRO 141 HB3 0.05 0.07 0.16 -0.04 2.02 2.25 3adfA1 PRO 141 HG2 0.05 -0.00 0.10 -0.04 2.03 2.14 3adfA1 PRO 141 HG3 0.07 0.03 0.15 -0.04 2.03 2.24 3adfA1 PRO 141 HD2 0.07 0.05 0.22 -0.04 3.68 3.97 3adfA1 PRO 141 HD3 0.10 0.12 0.27 -0.04 3.65 4.09 3adfA1 SER 142 H 0.05 0.47 0.45 -0.55 8.46 8.89 3adfA1 SER 142 HA -0.00 0.17 0.95 -0.75 4.49 4.85 3adfA1 SER 142 HB2 -0.08 -0.06 0.05 -0.04 3.95 3.82 3adfA1 SER 142 HB3 -0.05 0.11 -0.14 -0.04 3.93 3.80 3adfA1 THR 143 H -0.02 0.21 0.18 -0.55 8.28 8.10 3adfA1 THR 143 HA -0.01 0.37 1.09 -0.75 4.39 5.09 3adfA1 THR 143 HB -0.02 -0.05 0.13 -0.04 4.32 4.34 3adfA1 THR 143 HG23 -0.03 -0.00 -0.22 -0.04 1.22 0.92 3adfA1 GLU 144 H 0.04 0.76 0.31 -0.55 8.60 9.16 3adfA1 GLU 144 HA 0.02 0.18 0.64 -0.75 4.29 4.37 3adfA1 GLU 144 HB2 0.23 -0.00 -0.03 -0.04 2.09 2.25 3adfA1 GLU 144 HB3 0.10 -0.04 0.09 -0.04 1.99 2.10 3adfA1 GLU 144 HG2 0.06 0.00 -0.31 -0.04 2.34 2.05 3adfA1 GLU 144 HG3 0.05 -0.00 -0.34 -0.04 2.34 2.00 3adfA1 LYS 145 H 0.03 0.73 0.45 -0.55 8.42 9.07 3adfA1 LYS 145 HA -0.01 0.18 1.00 -0.75 4.32 4.73 3adfA1 LYS 145 HB2 0.04 -0.04 0.30 -0.04 1.87 2.13 3adfA1 LYS 145 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 3adfA1 LYS 145 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 3adfA1 LYS 145 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 3adfA1 LYS 145 HD2 -0.04 -0.03 0.05 -0.04 1.69 1.63 3adfA1 LYS 145 HD3 -0.08 -0.02 0.02 -0.04 1.68 1.56 3adfA1 LYS 145 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 3adfA1 LYS 145 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.93 3adfA1 MET 146 H -0.11 0.65 0.37 -0.55 8.47 8.83 3adfA1 MET 146 HA -0.02 0.29 0.94 -0.75 4.52 4.98 3adfA1 MET 146 HB2 -0.73 -0.12 0.08 -0.04 2.15 1.34 3adfA1 MET 146 HB3 -0.25 0.05 0.02 -0.04 2.03 1.80 3adfA1 MET 146 HG2 -0.26 0.01 -0.19 -0.04 2.63 2.14 3adfA1 MET 146 HG3 -0.38 -0.01 -0.14 -0.04 2.56 1.99 3adfA1 MET 146 HE3 0.03 -0.01 -0.35 -0.04 2.10 1.73 3adfA1 TYR 147 H -0.18 0.60 0.35 -0.55 8.29 8.51 3adfA1 TYR 147 HA -0.03 0.07 0.65 -0.75 4.56 4.50 3adfA1 TYR 147 HB2 -0.02 -0.05 0.13 -0.04 3.06 3.08 3adfA1 TYR 147 HB3 -0.03 0.10 -0.26 -0.04 2.98 2.74 3adfA1 TYR 147 HD2 -0.02 0.09 -0.32 -0.04 7.15 6.87 3adfA1 TYR 147 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.67 3adfA1 VAL 148 H 0.14 0.19 0.19 -0.55 8.24 8.22 3adfA1 VAL 148 HA -0.13 0.38 1.04 -0.75 4.13 4.66 3adfA1 VAL 148 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 3adfA1 VAL 148 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.60 3adfA1 VAL 148 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.67 3adfA1 GLU 149 H -0.07 0.63 0.26 -0.55 8.60 8.87 3adfA1 GLU 149 HA 0.05 0.11 0.81 -0.75 4.29 4.51 3adfA1 GLU 149 HB2 0.14 0.02 -0.16 -0.04 2.09 2.05 3adfA1 GLU 149 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 3adfA1 GLU 149 HG2 0.04 0.01 -0.09 -0.04 2.34 2.26 3adfA1 GLU 149 HG3 0.07 -0.03 0.09 -0.04 2.34 2.43 3adfA1 ASP 150 H 0.02 0.17 0.12 -0.55 8.40 8.16 3adfA1 ASP 150 HA 0.00 0.03 0.33 -0.75 4.63 4.24 3adfA1 ASP 150 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 3adfA1 ASP 150 HB3 0.00 0.03 0.16 -0.04 2.70 2.84 3adfA1 GLY 151 H -0.01 0.00 -0.44 -0.55 8.43 7.43 3adfA1 GLY 151 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.68 3adfA1 GLY 151 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 3adfA1 VAL 152 H -0.04 0.76 -0.16 -0.55 8.24 8.24 3adfA1 VAL 152 HA -0.06 0.23 1.11 -0.75 4.13 4.66 3adfA1 VAL 152 HB -0.04 0.05 0.03 -0.04 2.12 2.12 3adfA1 VAL 152 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 3adfA1 VAL 152 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.83 3adfA1 LEU 153 H -0.17 0.22 0.23 -0.55 8.37 8.10 3adfA1 LEU 153 HA -0.22 0.11 0.73 -0.75 4.35 4.22 3adfA1 LEU 153 HB2 -0.67 -0.03 0.17 -0.04 1.64 1.07 3adfA1 LEU 153 HB3 -0.36 0.14 0.27 -0.04 1.64 1.66 3adfA1 LEU 153 HG -0.13 0.04 -0.16 -0.04 1.64 1.35 3adfA1 LEU 153 HD13 -0.22 0.04 0.02 -0.04 0.93 0.73 3adfA1 LEU 153 HD23 -0.90 -0.02 -0.05 -0.04 0.89 -0.13 3adfA1 LYS 154 H -0.30 0.73 0.56 -0.55 8.42 8.86 3adfA1 LYS 154 HA -0.10 0.27 1.03 -0.75 4.32 4.76 3adfA1 LYS 154 HB2 -0.91 0.01 0.04 -0.04 1.87 0.97 3adfA1 LYS 154 HB3 -0.65 -0.07 0.06 -0.04 1.79 1.09 3adfA1 LYS 154 HG2 -0.15 0.03 -0.00 -0.04 1.46 1.30 3adfA1 LYS 154 HG3 -0.18 0.05 -0.27 -0.04 1.46 1.01 3adfA1 LYS 154 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.50 3adfA1 LYS 154 HD3 -0.18 -0.06 -0.07 -0.04 1.68 1.33 3adfA1 LYS 154 HE2 0.08 -0.04 -0.06 -0.04 2.99 2.93 3adfA1 LYS 154 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 3adfA1 GLY 155 H -0.05 0.35 0.30 -0.55 8.43 8.49 3adfA1 GLY 155 HA2 0.08 0.35 0.79 -0.51 4.01 4.72 3adfA1 GLY 155 HA3 0.20 -0.03 0.26 -0.51 4.01 3.94 3adfA1 ASP 156 H 0.19 0.62 0.36 -0.55 8.40 9.02 3adfA1 ASP 156 HA 0.08 0.37 1.28 -0.75 4.63 5.60 3adfA1 ASP 156 HB2 0.12 -0.02 0.17 -0.04 2.71 2.94 3adfA1 ASP 156 HB3 0.06 -0.01 0.08 -0.04 2.70 2.80 3adfA1 VAL 157 H 0.04 0.57 0.34 -0.55 8.24 8.63 3adfA1 VAL 157 HA -0.03 0.12 0.72 -0.75 4.13 4.18 3adfA1 VAL 157 HB -0.05 0.02 -0.20 -0.04 2.12 1.85 3adfA1 VAL 157 HG13 -0.24 -0.01 -0.14 -0.04 0.97 0.54 3adfA1 VAL 157 HG23 -0.15 0.04 -0.26 -0.04 0.95 0.54 3adfA1 ASN 158 H -0.05 0.20 0.19 -0.55 8.53 8.32 3adfA1 ASN 158 HA -0.05 0.13 0.96 -0.75 4.76 5.04 3adfA1 ASN 158 HB2 -0.04 0.00 0.24 -0.04 2.88 3.04 3adfA1 ASN 158 HB3 -0.03 0.02 0.05 -0.04 2.79 2.79 3adfA1 ASN 158 HD21 -0.02 0.00 0.02 -0.04 7.03 6.99 3adfA1 ASN 158 HD22 -0.03 0.02 0.06 -0.04 7.74 7.75 3adfA1 MET 159 H -0.11 0.85 0.45 -0.55 8.47 9.11 3adfA1 MET 159 HA -0.10 0.18 0.75 -0.75 4.52 4.59 3adfA1 MET 159 HB2 -0.36 0.00 0.06 -0.04 2.15 1.81 3adfA1 MET 159 HB3 -0.27 -0.02 -0.05 -0.04 2.03 1.65 3adfA1 MET 159 HG2 -0.70 -0.02 -0.39 -0.04 2.63 1.48 3adfA1 MET 159 HG3 -2.45 -0.01 -0.13 -0.04 2.56 -0.08 3adfA1 MET 159 HE3 -1.31 -0.00 -0.13 -0.04 2.10 0.61 3adfA1 ARG 160 H 0.23 0.29 0.18 -0.55 8.46 8.60 3adfA1 ARG 160 HA 0.18 0.17 0.86 -0.75 4.34 4.79 3adfA1 ARG 160 HB2 0.08 -0.01 0.11 -0.04 1.90 2.04 3adfA1 ARG 160 HB3 0.06 -0.01 -0.05 -0.04 1.80 1.75 3adfA1 ARG 160 HG2 0.01 0.04 -0.30 -0.04 1.67 1.37 3adfA1 ARG 160 HG3 0.01 0.05 -0.25 -0.04 1.67 1.44 3adfA1 ARG 160 HD2 -0.08 0.01 -0.07 -0.04 3.22 3.04 3adfA1 ARG 160 HD3 -0.14 0.04 -0.03 -0.04 3.22 3.05 3adfA1 LEU 161 H 0.11 0.62 0.20 -0.55 8.37 8.75 3adfA1 LEU 161 HA -0.27 0.20 0.89 -0.75 4.35 4.41 3adfA1 LEU 161 HB2 -0.44 0.05 0.04 -0.04 1.64 1.25 3adfA1 LEU 161 HB3 -0.04 -0.07 0.06 -0.04 1.64 1.55 3adfA1 LEU 161 HG -0.36 -0.03 -0.16 -0.04 1.64 1.04 3adfA1 LEU 161 HD13 -1.70 0.01 -0.34 -0.04 0.93 -1.14 3adfA1 LEU 161 HD23 -0.31 -0.02 -0.19 -0.04 0.89 0.33 3adfA1 LEU 162 H -0.04 0.74 0.33 -0.55 8.37 8.86 3adfA1 LEU 162 HA -0.36 0.18 0.72 -0.75 4.35 4.14 3adfA1 LEU 162 HB2 -0.04 0.01 0.05 -0.04 1.64 1.61 3adfA1 LEU 162 HB3 -0.05 -0.05 0.14 -0.04 1.64 1.64 3adfA1 LEU 162 HG -0.15 0.10 -0.21 -0.04 1.64 1.34 3adfA1 LEU 162 HD13 -0.33 0.02 -0.07 -0.04 0.93 0.50 3adfA1 LEU 162 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 3adfA1 LEU 163 H -0.20 0.98 0.30 -0.55 8.37 8.90 3adfA1 LEU 163 HA -0.11 0.13 0.91 -0.75 4.35 4.53 3adfA1 LEU 163 HB2 -0.09 -0.08 -0.13 -0.04 1.64 1.30 3adfA1 LEU 163 HB3 -0.10 0.07 0.03 -0.04 1.64 1.61 3adfA1 LEU 163 HG -0.03 0.05 -0.32 -0.04 1.64 1.30 3adfA1 LEU 163 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.63 3adfA1 LEU 163 HD23 -0.10 -0.03 -0.32 -0.04 0.89 0.39 3adfA1 GLU 164 H -0.08 0.78 0.28 -0.55 8.60 9.02 3adfA1 GLU 164 HA -0.05 -0.01 0.55 -0.75 4.29 4.02 3adfA1 GLU 164 HB2 -0.06 0.04 0.22 -0.04 2.09 2.25 3adfA1 GLU 164 HB3 -0.04 -0.01 -0.03 -0.04 1.99 1.86 3adfA1 GLU 164 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.26 3adfA1 GLU 164 HG3 -0.05 0.05 -0.04 -0.04 2.34 2.27 3adfA1 GLY 165 H -0.04 0.14 0.24 -0.55 8.43 8.22 3adfA1 GLY 165 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 3adfA1 GLY 165 HA3 -0.03 0.17 0.75 -0.51 4.01 4.39 3adfA1 GLY 166 H -0.07 0.50 -0.01 -0.55 8.43 8.31 3adfA1 GLY 166 HA2 -0.08 0.01 0.32 -0.51 4.01 3.74 3adfA1 GLY 166 HA3 -0.04 0.07 0.21 -0.51 4.01 3.73 3adfA1 GLY 167 H -0.07 0.10 -0.43 -0.55 8.43 7.49 3adfA1 GLY 167 HA2 -0.01 0.11 0.58 -0.51 4.01 4.17 3adfA1 GLY 167 HA3 -0.02 0.03 0.27 -0.51 4.01 3.78 3adfA1 HIS 168 H 0.13 0.18 0.20 -0.55 8.41 8.37 3adfA1 HIS 168 HA 0.05 0.34 1.04 -0.75 4.63 5.31 3adfA1 HIS 168 HB2 0.05 -0.03 0.01 -0.04 3.26 3.26 3adfA1 HIS 168 HB3 0.06 -0.06 -0.09 -0.04 3.20 3.07 3adfA1 HIS 168 HD2 0.04 -0.07 -0.46 -0.04 6.97 6.43 3adfA1 HIS 168 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 3adfA1 TYR 169 H 0.24 0.56 0.23 -0.55 8.29 8.77 3adfA1 TYR 169 HA 0.10 0.09 0.83 -0.75 4.56 4.82 3adfA1 TYR 169 HB2 0.03 0.03 -0.13 -0.04 3.06 2.95 3adfA1 TYR 169 HB3 0.01 0.04 0.12 -0.04 2.98 3.11 3adfA1 TYR 169 HD2 0.06 0.03 -0.01 -0.04 7.15 7.18 3adfA1 TYR 169 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 3adfA1 ARG 170 H 0.04 0.12 0.20 -0.55 8.46 8.26 3adfA1 ARG 170 HA 0.06 0.32 0.72 -0.75 4.34 4.69 3adfA1 ARG 170 HB2 0.00 -0.06 0.09 -0.04 1.90 1.89 3adfA1 ARG 170 HB3 0.01 0.09 0.13 -0.04 1.80 1.99 3adfA1 ARG 170 HG2 0.05 0.04 -0.07 -0.04 1.67 1.66 3adfA1 ARG 170 HG3 0.08 -0.08 0.02 -0.04 1.67 1.65 3adfA1 ARG 170 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 3adfA1 ARG 170 HD3 0.04 -0.02 0.04 -0.04 3.22 3.24 3adfA1 CYS 171 H 0.02 0.63 0.36 -0.55 8.50 8.97 3adfA1 CYS 171 HA -0.17 0.21 0.75 -0.75 4.58 4.61 3adfA1 CYS 171 HB2 -0.28 0.00 -0.27 -0.04 2.97 2.39 3adfA1 CYS 171 HB3 0.14 -0.05 -0.08 -0.04 2.97 2.94 3adfA1 ASP 172 H -0.06 0.74 0.30 -0.55 8.40 8.83 3adfA1 ASP 172 HA 0.02 0.17 1.08 -0.75 4.63 5.14 3adfA1 ASP 172 HB2 -0.02 0.02 0.24 -0.04 2.71 2.91 3adfA1 ASP 172 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 3adfA1 PHE 173 H 0.16 0.59 0.36 -0.55 8.34 8.90 3adfA1 PHE 173 HA -0.13 0.27 0.91 -0.75 4.62 4.92 3adfA1 PHE 173 HB2 -0.15 0.07 0.25 -0.04 3.15 3.28 3adfA1 PHE 173 HB3 -0.16 0.03 -0.09 -0.04 3.06 2.80 3adfA1 PHE 173 HD2 -0.26 -0.07 -0.34 -0.04 7.28 6.58 3adfA1 PHE 173 HE2 -0.34 -0.03 -0.21 -0.04 7.38 6.75 3adfA1 PHE 173 HZ -0.59 -0.02 -0.19 -0.04 7.32 6.48 3adfA1 LYS 174 H -0.07 0.55 0.39 -0.55 8.42 8.74 3adfA1 LYS 174 HA 0.02 0.22 1.02 -0.75 4.32 4.82 3adfA1 LYS 174 HB2 -0.03 -0.07 0.17 -0.04 1.87 1.89 3adfA1 LYS 174 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 3adfA1 LYS 174 HG2 0.02 0.05 -0.29 -0.04 1.46 1.20 3adfA1 LYS 174 HG3 -0.01 0.03 -0.12 -0.04 1.46 1.31 3adfA1 LYS 174 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 3adfA1 LYS 174 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 3adfA1 LYS 174 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 3adfA1 LYS 174 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.89 3adfA1 THR 175 H -0.04 0.47 0.34 -0.55 8.28 8.50 3adfA1 THR 175 HA -0.13 0.35 1.35 -0.75 4.39 5.20 3adfA1 THR 175 HB -0.21 -0.03 0.02 -0.04 4.32 4.07 3adfA1 THR 175 HG23 -0.80 0.01 -0.20 -0.04 1.22 0.18 3adfA1 THR 176 H -0.15 0.67 0.46 -0.55 8.28 8.71 3adfA1 THR 176 HA -0.11 0.26 1.15 -0.75 4.39 4.94 3adfA1 THR 176 HB -0.04 -0.06 0.15 -0.04 4.32 4.33 3adfA1 THR 176 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 3adfA1 TYR 177 H 0.11 0.80 0.32 -0.55 8.29 8.96 3adfA1 TYR 177 HA 0.28 0.20 1.13 -0.75 4.56 5.42 3adfA1 TYR 177 HB2 0.03 -0.01 0.06 -0.04 3.06 3.09 3adfA1 TYR 177 HB3 0.41 -0.02 -0.10 -0.04 2.98 3.23 3adfA1 TYR 177 HD2 0.30 0.05 -0.26 -0.04 7.15 7.20 3adfA1 TYR 177 HE2 -0.24 0.00 -0.23 -0.04 6.85 6.34 3adfA1 LYS 178 H 0.14 0.72 0.32 -0.55 8.42 9.04 3adfA1 LYS 178 HA 0.14 0.10 1.13 -0.75 4.32 4.94 3adfA1 LYS 178 HB2 -0.07 -0.05 -0.20 -0.04 1.87 1.50 3adfA1 LYS 178 HB3 -0.58 -0.01 0.09 -0.04 1.79 1.25 3adfA1 LYS 178 HG2 0.05 -0.06 -0.04 -0.04 1.46 1.37 3adfA1 LYS 178 HG3 0.03 0.25 -0.17 -0.04 1.46 1.53 3adfA1 LYS 178 HD2 0.08 -0.04 0.18 -0.04 1.69 1.87 3adfA1 LYS 178 HD3 0.02 -0.04 0.05 -0.04 1.68 1.66 3adfA1 LYS 178 HE2 0.05 0.00 0.04 -0.04 2.99 3.04 3adfA1 LYS 178 HE3 0.03 0.02 0.05 -0.04 2.99 3.05 3adfA1 ALA 179 H 0.22 0.11 0.12 -0.55 8.40 8.31 3adfA1 ALA 179 HA -0.01 0.06 0.55 -0.75 4.34 4.19 3adfA1 ALA 179 HB3 -0.29 0.02 -0.01 -0.04 1.41 1.09 3adfA1 LYS 180 H 0.02 0.67 0.41 -0.55 8.42 8.97 3adfA1 LYS 180 HA 0.10 0.01 0.52 -0.75 4.32 4.20 3adfA1 LYS 180 HB2 0.02 0.32 -0.17 -0.04 1.87 2.00 3adfA1 LYS 180 HB3 0.00 -0.09 -0.07 -0.04 1.79 1.60 3adfA1 LYS 180 HG2 0.03 -0.08 -0.04 -0.04 1.46 1.33 3adfA1 LYS 180 HG3 0.07 -0.05 -0.06 -0.04 1.46 1.38 3adfA1 LYS 180 HD2 0.03 -0.10 -0.02 -0.04 1.69 1.56 3adfA1 LYS 180 HD3 0.03 0.33 -0.25 -0.04 1.68 1.75 3adfA1 LYS 180 HE2 0.03 0.08 0.12 -0.04 2.99 3.19 3adfA1 LYS 180 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.84 3adfA1 LYS 181 H -0.04 0.22 0.02 -0.55 8.42 8.06 3adfA1 LYS 181 HA -0.01 0.13 0.93 -0.75 4.32 4.61 3adfA1 LYS 181 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.81 3adfA1 LYS 181 HB3 -0.04 0.04 0.11 -0.04 1.79 1.87 3adfA1 LYS 181 HG2 -0.02 0.16 -0.25 -0.04 1.46 1.31 3adfA1 LYS 181 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.37 3adfA1 LYS 181 HD2 -0.02 0.07 -0.02 -0.04 1.69 1.67 3adfA1 LYS 181 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3adfA1 LYS 181 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 3adfA1 LYS 181 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 3adfA1 GLU 182 H -0.00 0.09 0.04 -0.55 8.60 8.17 3adfA1 GLU 182 HA -0.00 0.01 0.26 -0.75 4.29 3.80 3adfA1 GLU 182 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 3adfA1 GLU 182 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 3adfA1 GLU 182 HG2 -0.00 -0.04 -0.29 -0.04 2.34 1.97 3adfA1 GLU 182 HG3 0.02 0.04 -0.03 -0.04 2.34 2.32 3adfA1 VAL 183 H -0.01 0.18 0.17 -0.55 8.24 8.04 3adfA1 VAL 183 HA -0.08 0.14 0.84 -0.75 4.13 4.28 3adfA1 VAL 183 HB -0.49 -0.12 0.02 -0.04 2.12 1.49 3adfA1 VAL 183 HG13 -0.23 0.06 -0.12 -0.04 0.97 0.63 3adfA1 VAL 183 HG23 -0.27 0.10 -0.16 -0.04 0.95 0.58 3adfA1 ARG 184 H -0.02 0.13 0.08 -0.55 8.46 8.10 3adfA1 ARG 184 HA 0.02 -0.02 0.39 -0.75 4.34 3.98 3adfA1 ARG 184 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 3adfA1 ARG 184 HB3 0.00 0.09 -0.07 -0.04 1.80 1.78 3adfA1 ARG 184 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 3adfA1 ARG 184 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 3adfA1 ARG 184 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3adfA1 ARG 184 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 3adfA1 LEU 185 H 0.02 0.03 0.18 -0.55 8.37 8.05 3adfA1 LEU 185 HA -0.01 0.13 0.48 -0.75 4.35 4.19 3adfA1 LEU 185 HB2 -0.03 -0.09 0.10 -0.04 1.64 1.58 3adfA1 LEU 185 HB3 -0.09 0.09 -0.02 -0.04 1.64 1.59 3adfA1 LEU 185 HG 0.02 0.09 0.06 -0.04 1.64 1.77 3adfA1 LEU 185 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.82 3adfA1 LEU 185 HD23 -0.34 -0.01 -0.00 -0.04 0.89 0.50 3adfA1 PRO 186 HA -0.01 0.06 0.59 -0.51 4.44 4.56 3adfA1 PRO 186 HB2 0.04 0.18 0.06 -0.04 2.28 2.52 3adfA1 PRO 186 HB3 -0.05 0.04 0.08 -0.04 2.02 2.04 3adfA1 PRO 186 HG2 0.01 0.06 -0.05 -0.04 2.03 2.00 3adfA1 PRO 186 HG3 -0.13 -0.07 0.04 -0.04 2.03 1.83 3adfA1 PRO 186 HD2 -0.24 0.04 0.11 -0.04 3.68 3.56 3adfA1 PRO 186 HD3 -0.29 0.14 0.19 -0.04 3.65 3.65 3adfA1 ASP 187 H 0.02 0.03 0.15 -0.55 8.40 8.05 3adfA1 ASP 187 HA 0.04 0.06 0.69 -0.75 4.63 4.67 3adfA1 ASP 187 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 3adfA1 ASP 187 HB3 0.05 0.02 0.14 -0.04 2.70 2.87 3adfA1 ALA 188 H 0.08 0.01 0.17 -0.55 8.40 8.11 3adfA1 ALA 188 HA 0.11 0.19 0.52 -0.75 4.34 4.40 3adfA1 ALA 188 HB3 0.07 -0.02 0.19 -0.04 1.41 1.61 3adfA1 HIS 189 H -0.09 0.48 0.39 -0.55 8.41 8.64 3adfA1 HIS 189 HA 0.02 0.04 0.31 -0.75 4.63 4.24 3adfA1 HIS 189 HB2 0.00 0.06 0.30 -0.04 3.26 3.59 3adfA1 HIS 189 HB3 0.04 0.12 0.11 -0.04 3.20 3.42 3adfA1 HIS 189 HD2 -0.05 0.05 -0.02 -0.04 6.97 6.90 3adfA1 HIS 189 HE1 0.07 -0.04 -0.08 -0.04 7.75 7.66 3adfA1 LYS 190 H 0.12 0.56 0.31 -0.55 8.42 8.85 3adfA1 LYS 190 HA -0.08 0.31 1.11 -0.75 4.32 4.91 3adfA1 LYS 190 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 3adfA1 LYS 190 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.69 3adfA1 LYS 190 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.44 3adfA1 LYS 190 HG3 -0.01 -0.04 -0.40 -0.04 1.46 0.97 3adfA1 LYS 190 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 3adfA1 LYS 190 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.55 3adfA1 LYS 190 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 3adfA1 LYS 190 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 3adfA1 ILE 191 H -0.08 0.58 0.31 -0.55 8.25 8.51 3adfA1 ILE 191 HA -0.19 0.30 0.96 -0.75 4.18 4.50 3adfA1 ILE 191 HB -0.18 -0.09 0.07 -0.04 1.89 1.66 3adfA1 ILE 191 HG12 -0.14 0.06 -0.09 -0.04 1.49 1.29 3adfA1 ILE 191 HG13 -0.10 -0.10 -0.55 -0.04 1.21 0.41 3adfA1 ILE 191 HG23 -0.55 0.01 -0.29 -0.04 0.93 0.06 3adfA1 ILE 191 HD13 0.02 0.00 -0.15 -0.04 0.88 0.71 3adfA1 ASP 192 H -0.19 0.58 0.29 -0.55 8.40 8.53 3adfA1 ASP 192 HA -0.10 0.25 1.06 -0.75 4.63 5.08 3adfA1 ASP 192 HB2 -0.10 0.00 0.22 -0.04 2.71 2.79 3adfA1 ASP 192 HB3 -0.06 0.02 0.05 -0.04 2.70 2.67 3adfA1 HIS 193 H 0.01 0.65 0.42 -0.55 8.41 8.95 3adfA1 HIS 193 HA -0.06 0.30 0.98 -0.75 4.63 5.09 3adfA1 HIS 193 HB2 -0.10 -0.09 0.07 -0.04 3.26 3.11 3adfA1 HIS 193 HB3 -0.09 -0.00 -0.16 -0.04 3.20 2.91 3adfA1 HIS 193 HD2 -0.11 -0.07 -0.17 -0.04 6.97 6.58 3adfA1 HIS 193 HE1 -0.15 0.03 -0.19 -0.04 7.75 7.39 3adfA1 ARG 194 H 0.03 0.65 0.36 -0.55 8.46 8.94 3adfA1 ARG 194 HA 0.08 0.13 0.72 -0.75 4.34 4.52 3adfA1 ARG 194 HB2 0.06 0.01 0.15 -0.04 1.90 2.08 3adfA1 ARG 194 HB3 0.10 0.01 -0.04 -0.04 1.80 1.84 3adfA1 ARG 194 HG2 0.07 0.01 0.09 -0.04 1.67 1.80 3adfA1 ARG 194 HG3 0.04 -0.01 -0.19 -0.04 1.67 1.47 3adfA1 ARG 194 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.19 3adfA1 ARG 194 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 3adfA1 ILE 195 H 0.13 0.29 0.09 -0.55 8.25 8.21 3adfA1 ILE 195 HA 0.06 0.37 1.07 -0.75 4.18 4.92 3adfA1 ILE 195 HB 0.02 0.02 -0.21 -0.04 1.89 1.68 3adfA1 ILE 195 HG12 0.20 -0.12 -0.23 -0.04 1.49 1.31 3adfA1 ILE 195 HG13 0.09 0.25 0.01 -0.04 1.21 1.52 3adfA1 ILE 195 HG23 0.18 -0.03 -0.12 -0.04 0.93 0.93 3adfA1 ILE 195 HD13 0.10 -0.01 -0.34 -0.04 0.88 0.59 3adfA1 GLU 196 H 0.18 0.65 0.32 -0.55 8.60 9.20 3adfA1 GLU 196 HA 0.18 0.09 0.88 -0.75 4.29 4.68 3adfA1 GLU 196 HB2 0.17 0.06 -0.27 -0.04 2.09 2.01 3adfA1 GLU 196 HB3 0.23 -0.03 -0.06 -0.04 1.99 2.09 3adfA1 GLU 196 HG2 0.11 0.00 -0.59 -0.04 2.34 1.82 3adfA1 GLU 196 HG3 0.11 0.00 0.01 -0.04 2.34 2.43 3adfA1 ILE 197 H 0.16 0.19 0.15 -0.55 8.25 8.20 3adfA1 ILE 197 HA 0.13 0.14 0.91 -0.75 4.18 4.61 3adfA1 ILE 197 HB 0.16 0.04 0.18 -0.04 1.89 2.22 3adfA1 ILE 197 HG12 0.18 0.04 -0.06 -0.04 1.49 1.61 3adfA1 ILE 197 HG13 0.22 -0.08 -0.05 -0.04 1.21 1.26 3adfA1 ILE 197 HG23 0.11 0.01 -0.15 -0.04 0.93 0.87 3adfA1 ILE 197 HD13 0.24 0.00 -0.11 -0.04 0.88 0.97 3adfA1 LEU 198 H 0.07 0.42 0.29 -0.55 8.37 8.60 3adfA1 LEU 198 HA 0.02 0.07 0.37 -0.75 4.35 4.06 3adfA1 LEU 198 HB2 0.00 -0.02 0.00 -0.04 1.64 1.58 3adfA1 LEU 198 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 3adfA1 LEU 198 HG 0.09 0.05 -0.04 -0.04 1.64 1.70 3adfA1 LEU 198 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 3adfA1 LEU 198 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 3adfA1 LYS 199 H 0.00 0.36 0.07 -0.55 8.42 8.29 3adfA1 LYS 199 HA -0.15 0.15 0.75 -0.75 4.32 4.31 3adfA1 LYS 199 HB2 -0.07 0.13 -0.33 -0.04 1.87 1.56 3adfA1 LYS 199 HB3 -0.06 -0.11 -0.05 -0.04 1.79 1.54 3adfA1 LYS 199 HG2 -0.12 -0.03 -0.22 -0.04 1.46 1.04 3adfA1 LYS 199 HG3 -0.14 0.05 0.04 -0.04 1.46 1.37 3adfA1 LYS 199 HD2 -0.07 0.04 -0.06 -0.04 1.69 1.56 3adfA1 LYS 199 HD3 -0.06 -0.04 -0.10 -0.04 1.68 1.44 3adfA1 LYS 199 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.82 3adfA1 LYS 199 HE3 -0.08 -0.03 -0.10 -0.04 2.99 2.74 3adfA1 HIS 200 H -0.42 0.35 0.24 -0.55 8.41 8.03 3adfA1 HIS 200 HA -0.24 0.28 0.84 -0.75 4.63 4.75 3adfA1 HIS 200 HB2 -0.76 -0.05 0.16 -0.04 3.26 2.56 3adfA1 HIS 200 HB3 -0.38 0.01 -0.14 -0.04 3.20 2.64 3adfA1 HIS 200 HD2 -0.17 -0.00 -0.15 -0.04 6.97 6.60 3adfA1 HIS 200 HE1 -0.18 -0.01 -0.03 -0.04 7.75 7.49 3adfA1 ASP 201 H -0.12 0.33 0.28 -0.55 8.40 8.35 3adfA1 ASP 201 HA -0.13 0.24 0.86 -0.75 4.63 4.84 3adfA1 ASP 201 HB2 -0.06 -0.06 0.27 -0.04 2.71 2.82 3adfA1 ASP 201 HB3 -0.07 0.10 0.15 -0.04 2.70 2.84 3adfA1 LYS 202 H -0.04 0.13 0.19 -0.55 8.42 8.14 3adfA1 LYS 202 HA 0.01 0.19 0.25 -0.75 4.32 4.02 3adfA1 LYS 202 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 3adfA1 LYS 202 HB3 -0.02 -0.06 0.20 -0.04 1.79 1.87 3adfA1 LYS 202 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.23 3adfA1 LYS 202 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 3adfA1 LYS 202 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 3adfA1 LYS 202 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 3adfA1 LYS 202 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 3adfA1 LYS 202 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 3adfA1 ASP 203 H 0.00 -0.07 -0.07 -0.55 8.40 7.72 3adfA1 ASP 203 HA 0.10 0.37 0.82 -0.75 4.63 5.17 3adfA1 ASP 203 HB2 0.02 -0.12 0.06 -0.04 2.71 2.63 3adfA1 ASP 203 HB3 0.02 0.03 0.16 -0.04 2.70 2.86 3adfA1 TYR 204 H -0.09 0.22 -0.45 -0.55 8.29 7.42 3adfA1 TYR 204 HA -0.16 0.07 0.20 -0.75 4.56 3.91 3adfA1 TYR 204 HB2 -0.08 0.33 -0.06 -0.04 3.06 3.20 3adfA1 TYR 204 HB3 -0.41 -0.04 0.13 -0.04 2.98 2.62 3adfA1 TYR 204 HD2 -0.46 -0.03 -0.23 -0.04 7.15 6.39 3adfA1 TYR 204 HE2 -0.34 0.03 -0.04 -0.04 6.85 6.47 3adfA1 ASN 205 H 0.02 -0.10 -0.33 -0.55 8.53 7.57 3adfA1 ASN 205 HA 0.08 0.10 0.56 -0.75 4.76 4.75 3adfA1 ASN 205 HB2 0.01 -0.13 0.09 -0.04 2.88 2.81 3adfA1 ASN 205 HB3 0.03 0.09 0.04 -0.04 2.79 2.91 3adfA1 ASN 205 HD21 0.03 0.04 -0.01 -0.04 7.03 7.04 3adfA1 ASN 205 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 3adfA1 LYS 206 H -0.04 -0.08 -0.10 -0.55 8.42 7.64 3adfA1 LYS 206 HA -0.02 0.49 0.97 -0.75 4.32 5.01 3adfA1 LYS 206 HB2 -0.05 -0.16 0.11 -0.04 1.87 1.73 3adfA1 LYS 206 HB3 -0.04 0.06 -0.02 -0.04 1.79 1.75 3adfA1 LYS 206 HG2 -0.01 0.15 -0.06 -0.04 1.46 1.50 3adfA1 LYS 206 HG3 -0.01 -0.13 -0.25 -0.04 1.46 1.04 3adfA1 LYS 206 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.54 3adfA1 LYS 206 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 3adfA1 LYS 206 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 3adfA1 LYS 206 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3adfA1 VAL 207 H -0.06 0.57 0.32 -0.55 8.24 8.52 3adfA1 VAL 207 HA -0.11 0.23 1.10 -0.75 4.13 4.60 3adfA1 VAL 207 HB -0.15 -0.01 0.04 -0.04 2.12 1.96 3adfA1 VAL 207 HG13 -0.12 -0.00 -0.17 -0.04 0.97 0.64 3adfA1 VAL 207 HG23 -0.63 0.00 -0.23 -0.04 0.95 0.05 3adfA1 LYS 208 H -0.04 0.68 0.37 -0.55 8.42 8.88 3adfA1 LYS 208 HA -0.01 0.39 1.11 -0.75 4.32 5.05 3adfA1 LYS 208 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.82 3adfA1 LYS 208 HB3 -0.02 -0.10 0.16 -0.04 1.79 1.79 3adfA1 LYS 208 HG2 0.02 0.01 -0.09 -0.04 1.46 1.36 3adfA1 LYS 208 HG3 -0.00 0.04 0.01 -0.04 1.46 1.46 3adfA1 LYS 208 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.53 3adfA1 LYS 208 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 3adfA1 LYS 208 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 3adfA1 LYS 208 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 3adfA1 LEU 209 H 0.04 0.43 0.37 -0.55 8.37 8.67 3adfA1 LEU 209 HA 0.12 0.13 1.01 -0.75 4.35 4.86 3adfA1 LEU 209 HB2 0.12 -0.03 -0.22 -0.04 1.64 1.46 3adfA1 LEU 209 HB3 0.08 -0.00 0.04 -0.04 1.64 1.73 3adfA1 LEU 209 HG 0.15 0.07 -0.34 -0.04 1.64 1.47 3adfA1 LEU 209 HD13 0.23 0.01 -0.22 -0.04 0.93 0.92 3adfA1 LEU 209 HD23 0.29 0.02 -0.16 -0.04 0.89 1.00 3adfA1 TYR 210 H 0.21 0.72 0.45 -0.55 8.29 9.12 3adfA1 TYR 210 HA 0.01 0.37 1.22 -0.75 4.56 5.41 3adfA1 TYR 210 HB2 0.02 -0.06 -0.03 -0.04 3.06 2.94 3adfA1 TYR 210 HB3 0.04 -0.01 0.14 -0.04 2.98 3.11 3adfA1 TYR 210 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 3adfA1 TYR 210 HE2 0.02 -0.05 -0.10 -0.04 6.85 6.68 3adfA1 GLU 211 H -0.46 0.45 0.36 -0.55 8.60 8.40 3adfA1 GLU 211 HA -0.25 0.26 1.00 -0.75 4.29 4.55 3adfA1 GLU 211 HB2 -0.06 -0.06 -0.15 -0.04 2.09 1.77 3adfA1 GLU 211 HB3 -0.15 0.02 -0.05 -0.04 1.99 1.77 3adfA1 GLU 211 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.23 3adfA1 GLU 211 HG3 -0.02 -0.09 -0.10 -0.04 2.34 2.10 3adfA1 ASN 212 H -0.16 0.51 0.30 -0.55 8.53 8.63 3adfA1 ASN 212 HA -0.15 0.44 0.88 -0.75 4.76 5.17 3adfA1 ASN 212 HB2 -0.15 -0.05 -0.13 -0.04 2.88 2.50 3adfA1 ASN 212 HB3 -0.01 -0.09 0.16 -0.04 2.79 2.80 3adfA1 ASN 212 HD21 0.10 -0.01 -0.05 -0.04 7.03 7.03 3adfA1 ASN 212 HD22 0.25 -0.06 -0.05 -0.04 7.74 7.84 3adfA1 ALA 213 H -0.05 0.62 0.33 -0.55 8.40 8.75 3adfA1 ALA 213 HA -0.15 0.38 1.23 -0.75 4.34 5.04 3adfA1 ALA 213 HB3 -0.12 0.02 -0.03 -0.04 1.41 1.24 3adfA1 VAL 214 H -0.20 0.49 0.33 -0.55 8.24 8.32 3adfA1 VAL 214 HA -0.13 0.18 1.07 -0.75 4.13 4.50 3adfA1 VAL 214 HB -0.09 -0.07 0.13 -0.04 2.12 2.06 3adfA1 VAL 214 HG13 -0.07 0.00 -0.12 -0.04 0.97 0.75 3adfA1 VAL 214 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.68 3adfA1 ALA 215 H -0.32 0.72 0.35 -0.55 8.40 8.60 3adfA1 ALA 215 HA -0.20 0.24 1.00 -0.75 4.34 4.62 3adfA1 ALA 215 HB3 -0.80 -0.02 0.12 -0.04 1.41 0.67 3adfA1 ARG 216 H -0.02 0.58 0.30 -0.55 8.46 8.77 3adfA1 ARG 216 HA -0.04 0.17 0.57 -0.75 4.34 4.29 3adfA1 ARG 216 HB2 -0.05 0.06 -0.11 -0.04 1.90 1.76 3adfA1 ARG 216 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 3adfA1 ARG 216 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 3adfA1 ARG 216 HG3 -0.03 0.06 -0.07 -0.04 1.67 1.58 3adfA1 ARG 216 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 3adfA1 ARG 216 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.07