============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 9 0.840 -17.088 -10.379 -23.161 -99.200 -91.000 PHE 10 1.000 -12.851 -5.594 -20.652 -99.200 -91.000 TRP 18 1.040 -25.776 15.989 -17.225 -99.200 -91.000 TRP6 18 1.020 -27.987 15.372 -16.703 -99.200 -91.000 TYR 25 0.840 -15.563 10.782 -19.384 -99.200 -91.000 TYR 37 0.840 -14.488 13.144 -14.006 -99.200 -91.000 HIS 41 0.900 -18.207 26.294 -3.655 -99.200 -91.000 HIS 47 0.900 -32.797 12.022 -11.898 -99.200 -91.000 HIS 49 0.900 -33.554 7.149 -12.414 -99.200 -91.000 TYR 76 0.840 -27.161 7.267 -4.028 -99.200 -91.000 HIS 81 0.900 -41.155 4.168 -10.373 -99.200 -91.000 HIS 84 0.900 -32.285 9.582 -7.775 -99.200 -91.000 TYR 108 0.840 -33.921 -3.375 -9.205 -99.200 -91.000 TYR 114 0.840 -34.480 6.228 0.829 -99.200 -91.000 PHE 115 1.000 -27.362 8.308 1.777 -99.200 -91.000 PHE 119 1.000 -21.871 -7.398 6.570 -99.200 -91.000 PHE 131 1.000 -17.159 -8.425 0.490 -99.200 -91.000 PHE 132 1.000 -19.458 0.282 0.918 -99.200 -91.000 TRP 136 1.040 -31.214 -4.900 -4.481 -99.200 -91.000 TRP6 136 1.020 -30.294 -3.636 -6.245 -99.200 -91.000 PHE 151 1.000 -10.682 -16.812 -17.726 -99.200 -91.000 HIS 152 0.900 -13.682 -15.443 -10.769 -99.200 -91.000 HIS 154 0.900 -19.027 -14.692 -10.564 -99.200 -91.000 TYR 167 0.840 -7.548 -3.792 -12.685 -99.200 -91.000 PHE 178 1.000 -10.332 7.678 -11.799 -99.200 -91.000 TYR 182 0.840 -15.638 -5.656 -14.154 -99.200 -91.000 PHE 183 1.000 -21.245 -2.498 -18.185 -99.200 -91.000 HIS 190 0.900 -15.571 -12.738 -13.845 -99.200 -91.000 PHE 206 1.000 -19.083 -9.855 -6.793 -99.200 -91.000 PHE 207 1.000 -25.931 -5.566 -10.063 -99.200 -91.000 TYR 211 0.840 -16.886 -13.162 -2.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9aA1 LYS 2 HA 0.01 -0.15 0.25 -0.75 4.32 3.68 3h9aA1 LYS 2 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 3h9aA1 LYS 2 HB3 0.04 0.12 -0.06 -0.04 1.79 1.85 3h9aA1 LYS 2 HG2 -0.01 0.03 0.02 -0.04 1.46 1.45 3h9aA1 LYS 2 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 3h9aA1 LYS 2 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 3h9aA1 LYS 2 HD3 0.04 -0.03 0.03 -0.04 1.68 1.67 3h9aA1 LYS 2 HE2 0.09 -0.00 0.02 -0.04 2.99 3.06 3h9aA1 LYS 2 HE3 0.16 0.04 -0.00 -0.04 2.99 3.15 3h9aA1 THR 3 H 0.00 0.01 0.10 -0.55 8.28 7.85 3h9aA1 THR 3 HA 0.02 0.15 0.52 -0.75 4.39 4.32 3h9aA1 THR 3 HB 0.01 0.07 0.14 -0.04 4.32 4.50 3h9aA1 THR 3 HG23 -0.00 -0.32 -0.04 -0.04 1.22 0.82 3h9aA1 LYS 4 H 0.02 0.07 0.19 -0.55 8.42 8.15 3h9aA1 LYS 4 HA 0.05 0.22 0.48 -0.75 4.32 4.32 3h9aA1 LYS 4 HB2 0.02 -0.06 0.22 -0.04 1.87 2.01 3h9aA1 LYS 4 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 3h9aA1 LYS 4 HG2 0.03 -0.04 0.08 -0.04 1.46 1.48 3h9aA1 LYS 4 HG3 0.05 0.07 0.08 -0.04 1.46 1.61 3h9aA1 LYS 4 HD2 0.06 0.13 0.10 -0.04 1.69 1.93 3h9aA1 LYS 4 HD3 0.03 -0.08 0.08 -0.04 1.68 1.68 3h9aA1 LYS 4 HE2 0.02 -0.09 0.07 -0.04 2.99 2.96 3h9aA1 LYS 4 HE3 0.04 -0.01 0.14 -0.04 2.99 3.12 3h9aA1 GLU 5 H 0.02 -0.03 0.02 -0.55 8.60 8.07 3h9aA1 GLU 5 HA 0.02 0.17 0.45 -0.75 4.29 4.18 3h9aA1 GLU 5 HB2 0.00 0.04 -0.05 -0.04 2.09 2.05 3h9aA1 GLU 5 HB3 0.01 0.04 0.08 -0.04 1.99 2.09 3h9aA1 GLU 5 HG2 0.01 -0.09 0.05 -0.04 2.34 2.26 3h9aA1 GLU 5 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 3h9aA1 ASP 6 H -0.00 -0.13 -0.43 -0.55 8.40 7.30 3h9aA1 ASP 6 HA -0.03 0.03 0.28 -0.75 4.63 4.16 3h9aA1 ASP 6 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 3h9aA1 ASP 6 HB3 -0.04 0.08 0.08 -0.04 2.70 2.78 3h9aA1 GLN 8 HA 0.27 -0.07 0.31 -0.75 4.36 4.11 3h9aA1 GLN 8 HB2 0.12 -0.03 0.08 -0.04 2.15 2.28 3h9aA1 GLN 8 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 3h9aA1 GLN 8 HG2 0.17 0.07 -0.03 -0.04 2.40 2.57 3h9aA1 GLN 8 HG3 0.07 -0.08 -0.03 -0.04 2.39 2.31 3h9aA1 GLN 8 HE21 0.05 -0.21 -0.14 -0.04 6.97 6.63 3h9aA1 GLN 8 HE22 0.13 0.58 -0.15 -0.04 7.69 8.20 3h9aA1 GLU 9 H -0.03 0.47 -0.53 -0.55 8.60 7.96 3h9aA1 GLU 9 HA 0.00 0.01 0.33 -0.75 4.29 3.87 3h9aA1 GLU 9 HB2 -0.06 0.12 0.12 -0.04 2.09 2.23 3h9aA1 GLU 9 HB3 -0.05 -0.07 0.09 -0.04 1.99 1.92 3h9aA1 GLU 9 HG2 -0.00 -0.07 0.06 -0.04 2.34 2.28 3h9aA1 GLU 9 HG3 -0.01 0.17 0.05 -0.04 2.34 2.51 3h9aA1 LEU 10 H -0.25 0.26 0.02 -0.55 8.37 7.85 3h9aA1 LEU 10 HA -0.18 0.06 0.71 -0.75 4.35 4.19 3h9aA1 LEU 10 HB2 -0.81 0.02 0.05 -0.04 1.64 0.86 3h9aA1 LEU 10 HB3 -0.61 0.02 -0.04 -0.04 1.64 0.97 3h9aA1 LEU 10 HG -0.21 0.02 0.04 -0.04 1.64 1.45 3h9aA1 LEU 10 HD13 -0.20 -0.02 -0.01 -0.04 0.93 0.66 3h9aA1 LEU 10 HD23 -0.11 -0.01 0.05 -0.04 0.89 0.78 3h9aA1 TYR 11 H -0.42 0.06 -0.09 -0.55 8.29 7.29 3h9aA1 TYR 11 HA -0.10 0.24 0.48 -0.75 4.56 4.43 3h9aA1 TYR 11 HB2 -0.60 0.03 0.05 -0.04 3.06 2.50 3h9aA1 TYR 11 HB3 -0.49 0.01 0.07 -0.04 2.98 2.53 3h9aA1 TYR 11 HD2 -0.03 0.11 -0.01 -0.04 7.15 7.18 3h9aA1 TYR 11 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.74 3h9aA1 PHE 12 H 0.10 0.46 -0.04 -0.55 8.34 8.31 3h9aA1 PHE 12 HA 0.22 0.32 0.99 -0.75 4.62 5.40 3h9aA1 PHE 12 HB2 0.09 -0.05 0.20 -0.04 3.15 3.34 3h9aA1 PHE 12 HB3 0.10 0.01 0.12 -0.04 3.06 3.25 3h9aA1 PHE 12 HD2 0.15 0.10 -0.06 -0.04 7.28 7.43 3h9aA1 PHE 12 HE2 0.09 0.03 -0.14 -0.04 7.38 7.32 3h9aA1 PHE 12 HZ 0.02 0.06 -0.07 -0.04 7.32 7.29 3h9aA1 PRO 13 HA 0.05 -0.05 0.33 -0.51 4.44 4.25 3h9aA1 PRO 13 HB2 -0.03 -0.09 0.03 -0.04 2.28 2.14 3h9aA1 PRO 13 HB3 -0.09 0.21 0.20 -0.04 2.02 2.30 3h9aA1 PRO 13 HG2 0.00 -0.16 -0.12 -0.04 2.03 1.70 3h9aA1 PRO 13 HG3 -0.38 0.13 -0.11 -0.04 2.03 1.64 3h9aA1 PRO 13 HD2 0.40 0.13 -0.11 -0.04 3.68 4.06 3h9aA1 PRO 13 HD3 0.17 0.17 -0.55 -0.04 3.65 3.40 3h9aA1 THR 14 H 0.04 0.01 0.20 -0.55 8.28 7.99 3h9aA1 THR 14 HA 0.07 0.13 0.57 -0.75 4.39 4.41 3h9aA1 THR 14 HB 0.03 -0.08 0.17 -0.04 4.32 4.40 3h9aA1 THR 14 HG23 0.05 0.05 -0.01 -0.04 1.22 1.26 3h9aA1 PRO 15 HA 0.10 0.29 0.54 -0.51 4.44 4.86 3h9aA1 PRO 15 HB2 0.25 -0.06 -0.08 -0.04 2.28 2.35 3h9aA1 PRO 15 HB3 0.16 0.07 -0.07 -0.04 2.02 2.14 3h9aA1 PRO 15 HG2 0.14 -0.07 0.01 -0.04 2.03 2.07 3h9aA1 PRO 15 HG3 0.10 0.07 0.02 -0.04 2.03 2.18 3h9aA1 PRO 15 HD2 0.08 -0.02 0.24 -0.04 3.68 3.94 3h9aA1 PRO 15 HD3 0.10 0.32 0.26 -0.04 3.65 4.29 3h9aA1 LYS 16 H 0.08 0.58 0.42 -0.55 8.42 8.95 3h9aA1 LYS 16 HA 0.04 0.12 0.85 -0.75 4.32 4.57 3h9aA1 LYS 16 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 3h9aA1 LYS 16 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 3h9aA1 LYS 16 HG2 0.01 0.02 -0.04 -0.04 1.46 1.40 3h9aA1 LYS 16 HG3 0.02 0.13 -0.15 -0.04 1.46 1.42 3h9aA1 LYS 16 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 3h9aA1 LYS 16 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 3h9aA1 LYS 16 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3h9aA1 LYS 16 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.01 3h9aA1 LEU 17 H -0.02 0.13 0.16 -0.55 8.37 8.09 3h9aA1 LEU 17 HA -0.27 0.34 1.04 -0.75 4.35 4.70 3h9aA1 LEU 17 HB2 -0.20 0.02 0.03 -0.04 1.64 1.45 3h9aA1 LEU 17 HB3 -0.07 -0.06 0.16 -0.04 1.64 1.62 3h9aA1 LEU 17 HG -0.14 -0.04 -0.45 -0.04 1.64 0.97 3h9aA1 LEU 17 HD13 -0.51 0.05 -0.04 -0.04 0.93 0.39 3h9aA1 LEU 17 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 3h9aA1 ILE 18 H -0.11 0.86 0.41 -0.55 8.25 8.86 3h9aA1 ILE 18 HA -0.10 0.13 0.96 -0.75 4.18 4.42 3h9aA1 ILE 18 HB 0.09 -0.03 0.09 -0.04 1.89 2.00 3h9aA1 ILE 18 HG12 -0.07 0.01 -0.16 -0.04 1.49 1.23 3h9aA1 ILE 18 HG13 -0.02 0.04 -0.32 -0.04 1.21 0.88 3h9aA1 ILE 18 HG23 -0.28 -0.01 -0.16 -0.04 0.93 0.44 3h9aA1 ILE 18 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 3h9aA1 GLU 19 H -0.11 0.20 0.15 -0.55 8.60 8.29 3h9aA1 GLU 19 HA 0.15 0.34 1.14 -0.75 4.29 5.16 3h9aA1 GLU 19 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.03 3h9aA1 GLU 19 HB3 0.04 0.08 -0.04 -0.04 1.99 2.02 3h9aA1 GLU 19 HG2 -0.01 0.10 -0.12 -0.04 2.34 2.27 3h9aA1 GLU 19 HG3 -0.04 -0.04 -0.21 -0.04 2.34 2.00 3h9aA1 TRP 20 H 0.49 0.69 0.19 -0.55 7.97 8.79 3h9aA1 TRP 20 HA -0.01 0.16 0.89 -0.75 4.62 4.90 3h9aA1 TRP 20 HB2 -0.01 -0.07 0.06 -0.04 3.23 3.17 3h9aA1 TRP 20 HB3 -0.01 -0.09 0.11 -0.04 3.23 3.19 3h9aA1 TRP 20 HD1 -0.01 0.22 -0.21 -0.04 7.22 7.18 3h9aA1 TRP 20 HE1 -0.01 0.03 -0.22 -0.04 10.20 9.96 3h9aA1 TRP 20 HE3 -0.02 -0.08 0.01 -0.04 7.59 7.46 3h9aA1 TRP 20 HZ2 -0.00 0.03 -0.13 -0.04 7.44 7.30 3h9aA1 TRP 20 HZ3 -0.04 0.01 -0.04 -0.04 7.13 7.02 3h9aA1 TRP 20 HH2 -0.02 0.02 -0.08 -0.04 7.19 7.07 3h9aA1 GLU 21 H 0.17 0.16 0.17 -0.55 8.60 8.55 3h9aA1 GLU 21 HA 0.07 0.12 0.42 -0.75 4.29 4.15 3h9aA1 GLU 21 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 3h9aA1 GLU 21 HB3 0.10 -0.04 0.16 -0.04 1.99 2.18 3h9aA1 GLU 21 HG2 0.06 0.05 -0.33 -0.04 2.34 2.07 3h9aA1 GLU 21 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 3h9aA1 ASN 22 H 0.17 0.04 -0.14 -0.55 8.53 8.05 3h9aA1 ASN 22 HA 0.05 0.08 0.37 -0.75 4.76 4.52 3h9aA1 ASN 22 HB2 0.01 0.10 0.17 -0.04 2.88 3.12 3h9aA1 ASN 22 HB3 0.04 -0.05 0.13 -0.04 2.79 2.87 3h9aA1 ASN 22 HD21 -0.30 -0.01 0.01 -0.04 7.03 6.68 3h9aA1 ASN 22 HD22 -0.12 0.16 0.14 -0.04 7.74 7.88 3h9aA1 GLY 23 H 0.13 0.35 -0.73 -0.55 8.43 7.62 3h9aA1 GLY 23 HA2 0.07 0.02 0.27 -0.51 4.01 3.86 3h9aA1 GLY 23 HA3 0.05 0.15 0.72 -0.51 4.01 4.42 3h9aA1 VAL 24 H 0.04 -0.06 -0.23 -0.55 8.24 7.43 3h9aA1 VAL 24 HA 0.03 0.30 0.59 -0.75 4.13 4.30 3h9aA1 VAL 24 HB -0.32 -0.18 0.04 -0.04 2.12 1.62 3h9aA1 VAL 24 HG13 -0.17 0.01 -0.30 -0.04 0.97 0.46 3h9aA1 VAL 24 HG23 -0.18 0.01 -0.06 -0.04 0.95 0.68 3h9aA1 ARG 25 H 0.14 0.51 0.40 -0.55 8.46 8.96 3h9aA1 ARG 25 HA 0.14 0.26 1.09 -0.75 4.34 5.08 3h9aA1 ARG 25 HB2 0.08 -0.02 0.20 -0.04 1.90 2.11 3h9aA1 ARG 25 HB3 -0.05 -0.02 0.04 -0.04 1.80 1.74 3h9aA1 ARG 25 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.60 3h9aA1 ARG 25 HG3 0.06 0.19 -0.25 -0.04 1.67 1.63 3h9aA1 ARG 25 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 3h9aA1 ARG 25 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3h9aA1 GLN 26 H 0.07 0.73 0.38 -0.55 8.47 9.11 3h9aA1 GLN 26 HA 0.20 0.22 1.11 -0.75 4.36 5.13 3h9aA1 GLN 26 HB2 0.22 -0.08 0.04 -0.04 2.15 2.29 3h9aA1 GLN 26 HB3 0.17 0.07 -0.05 -0.04 2.02 2.17 3h9aA1 GLN 26 HG2 0.13 0.10 -0.18 -0.04 2.40 2.41 3h9aA1 GLN 26 HG3 0.26 -0.09 -0.44 -0.04 2.39 2.07 3h9aA1 GLN 26 HE21 0.10 -0.01 -0.17 -0.04 6.97 6.86 3h9aA1 GLN 26 HE22 0.01 0.06 -0.20 -0.04 7.69 7.53 3h9aA1 TYR 27 H 0.33 0.27 0.25 -0.55 8.29 8.59 3h9aA1 TYR 27 HA 0.10 0.26 1.04 -0.75 4.56 5.20 3h9aA1 TYR 27 HB2 0.14 0.03 0.18 -0.04 3.06 3.37 3h9aA1 TYR 27 HB3 0.10 0.06 0.01 -0.04 2.98 3.11 3h9aA1 TYR 27 HD2 0.20 0.03 -0.09 -0.04 7.15 7.25 3h9aA1 TYR 27 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.63 3h9aA1 SER 28 H 0.12 0.61 0.34 -0.55 8.46 8.99 3h9aA1 SER 28 HA 0.12 0.39 1.03 -0.75 4.49 5.28 3h9aA1 SER 28 HB2 0.08 -0.05 -0.11 -0.04 3.95 3.83 3h9aA1 SER 28 HB3 0.05 -0.02 0.11 -0.04 3.93 4.02 3h9aA1 THR 29 H 0.14 0.72 0.40 -0.55 8.28 8.99 3h9aA1 THR 29 HA 0.07 0.17 0.85 -0.75 4.39 4.73 3h9aA1 THR 29 HB 0.23 0.12 -0.05 -0.04 4.32 4.58 3h9aA1 THR 29 HG23 0.16 -0.00 -0.16 -0.04 1.22 1.17 3h9aA1 VAL 30 H -0.11 0.28 0.13 -0.55 8.24 7.99 3h9aA1 VAL 30 HA -0.18 0.28 1.13 -0.75 4.13 4.61 3h9aA1 VAL 30 HB -0.10 -0.03 0.03 -0.04 2.12 1.98 3h9aA1 VAL 30 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 3h9aA1 VAL 30 HG23 -0.03 -0.02 -0.26 -0.04 0.95 0.60 3h9aA1 ARG 31 H -0.50 0.61 0.20 -0.55 8.46 8.22 3h9aA1 ARG 31 HA -0.29 0.07 0.40 -0.75 4.34 3.77 3h9aA1 ARG 31 HB2 -0.76 0.23 0.11 -0.04 1.90 1.44 3h9aA1 ARG 31 HB3 -0.56 -0.07 0.12 -0.04 1.80 1.26 3h9aA1 ARG 31 HG2 -0.11 -0.15 -0.17 -0.04 1.67 1.20 3h9aA1 ARG 31 HG3 -0.16 0.03 0.14 -0.04 1.67 1.64 3h9aA1 ARG 31 HD2 0.03 0.34 0.05 -0.04 3.22 3.59 3h9aA1 ARG 31 HD3 0.08 -0.11 -0.09 -0.04 3.22 3.05 3h9aA1 GLY 32 H -0.12 0.14 0.06 -0.55 8.43 7.97 3h9aA1 GLY 32 HA2 -0.06 0.01 0.36 -0.51 4.01 3.81 3h9aA1 GLY 32 HA3 -0.05 -0.01 0.42 -0.51 4.01 3.85 3h9aA1 ASP 33 H -0.03 0.13 0.27 -0.55 8.40 8.22 3h9aA1 ASP 33 HA -0.04 0.11 0.41 -0.75 4.63 4.36 3h9aA1 ASP 33 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 3h9aA1 ASP 33 HB3 -0.03 0.03 0.09 -0.04 2.70 2.75 3h9aA1 THR 34 H -0.03 0.49 -0.29 -0.55 8.28 7.89 3h9aA1 THR 34 HA -0.01 0.26 1.16 -0.75 4.39 5.04 3h9aA1 THR 34 HB 0.20 0.03 0.03 -0.04 4.32 4.54 3h9aA1 THR 34 HG23 0.10 0.01 -0.19 -0.04 1.22 1.09 3h9aA1 GLU 35 H 0.04 0.75 0.37 -0.55 8.60 9.20 3h9aA1 GLU 35 HA 0.10 0.27 1.08 -0.75 4.29 4.99 3h9aA1 GLU 35 HB2 0.00 -0.04 -0.09 -0.04 2.09 1.92 3h9aA1 GLU 35 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 3h9aA1 GLU 35 HG2 0.07 0.01 -0.38 -0.04 2.34 2.00 3h9aA1 GLU 35 HG3 0.05 0.07 -0.11 -0.04 2.34 2.31 3h9aA1 VAL 36 H 0.24 0.73 0.36 -0.55 8.24 9.02 3h9aA1 VAL 36 HA 0.05 0.28 1.16 -0.75 4.13 4.87 3h9aA1 VAL 36 HB 0.15 -0.01 0.17 -0.04 2.12 2.39 3h9aA1 VAL 36 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 3h9aA1 VAL 36 HG23 -0.13 -0.00 -0.11 -0.04 0.95 0.66 3h9aA1 LEU 37 H 0.04 0.69 0.28 -0.55 8.37 8.85 3h9aA1 LEU 37 HA 0.11 0.52 1.03 -0.75 4.35 5.26 3h9aA1 LEU 37 HB2 0.08 -0.04 0.02 -0.04 1.64 1.66 3h9aA1 LEU 37 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.69 3h9aA1 LEU 37 HG 0.09 -0.01 -0.52 -0.04 1.64 1.16 3h9aA1 LEU 37 HD13 0.09 -0.00 -0.20 -0.04 0.93 0.78 3h9aA1 LEU 37 HD23 0.13 -0.01 -0.19 -0.04 0.89 0.78 3h9aA1 SER 39 HA 0.17 0.01 0.48 -0.75 4.49 4.40 3h9aA1 SER 39 HB2 -0.01 -0.06 -0.08 -0.04 3.95 3.76 3h9aA1 SER 39 HB3 0.00 -0.04 -0.17 -0.04 3.93 3.69 3h9aA1 TYR 40 H 0.31 0.68 0.35 -0.55 8.29 9.07 3h9aA1 TYR 40 HA 0.07 0.31 1.06 -0.75 4.56 5.24 3h9aA1 TYR 40 HB2 0.09 -0.06 0.29 -0.04 3.06 3.35 3h9aA1 TYR 40 HB3 0.07 -0.04 0.05 -0.04 2.98 3.01 3h9aA1 TYR 40 HD2 0.16 0.02 -0.05 -0.04 7.15 7.24 3h9aA1 TYR 40 HE2 0.20 -0.02 -0.06 -0.04 6.85 6.93 3h9aA1 VAL 41 H 0.03 0.76 0.22 -0.55 8.24 8.70 3h9aA1 VAL 41 HA 0.01 0.13 0.84 -0.75 4.13 4.36 3h9aA1 VAL 41 HB -0.02 -0.07 0.13 -0.04 2.12 2.12 3h9aA1 VAL 41 HG13 -0.04 0.03 -0.14 -0.04 0.97 0.78 3h9aA1 VAL 41 HG23 -0.05 0.00 -0.23 -0.04 0.95 0.63 3h9aA1 PRO 42 HA 0.03 -0.01 0.35 -0.51 4.44 4.31 3h9aA1 PRO 42 HB2 0.03 0.11 -0.07 -0.04 2.28 2.31 3h9aA1 PRO 42 HB3 0.04 -0.03 0.07 -0.04 2.02 2.05 3h9aA1 PRO 42 HG2 0.04 0.03 -0.07 -0.04 2.03 1.99 3h9aA1 PRO 42 HG3 0.05 0.05 -0.02 -0.04 2.03 2.07 3h9aA1 PRO 42 HD2 0.01 0.05 0.04 -0.04 3.68 3.73 3h9aA1 PRO 42 HD3 0.05 0.34 0.19 -0.04 3.65 4.19 3h9aA1 PRO 43 HA -0.16 0.11 0.23 -0.51 4.44 4.11 3h9aA1 PRO 43 HB2 0.08 -0.02 -0.07 -0.04 2.28 2.22 3h9aA1 PRO 43 HB3 -0.16 0.01 -0.04 -0.04 2.02 1.80 3h9aA1 PRO 43 HG2 0.03 0.00 -0.01 -0.04 2.03 2.01 3h9aA1 PRO 43 HG3 -0.02 -0.03 -0.28 -0.04 2.03 1.66 3h9aA1 PRO 43 HD2 0.03 0.09 0.12 -0.04 3.68 3.88 3h9aA1 PRO 43 HD3 0.02 0.05 0.09 -0.04 3.65 3.76 3h9aA1 HIS 44 H -0.44 0.30 0.16 -0.55 8.41 7.88 3h9aA1 HIS 44 HA -0.00 0.09 0.45 -0.75 4.63 4.42 3h9aA1 HIS 44 HB2 0.00 0.04 -0.05 -0.04 3.26 3.22 3h9aA1 HIS 44 HB3 0.00 -0.07 0.09 -0.04 3.20 3.17 3h9aA1 HIS 44 HD2 0.01 0.00 -0.17 -0.04 6.97 6.76 3h9aA1 HIS 44 HE1 0.00 -0.05 -0.18 -0.04 7.75 7.47 3h9aA1 THR 45 H -0.00 0.31 0.07 -0.55 8.28 8.11 3h9aA1 THR 45 HA 0.02 0.11 1.03 -0.75 4.39 4.79 3h9aA1 THR 45 HB -0.01 0.05 -0.05 -0.04 4.32 4.27 3h9aA1 THR 45 HG23 -0.02 -0.03 -0.16 -0.04 1.22 0.97 3h9aA1 ASN 46 H -0.01 0.13 0.16 -0.55 8.53 8.27 3h9aA1 ASN 46 HA -0.03 0.16 0.90 -0.75 4.76 5.04 3h9aA1 ASN 46 HB2 -0.02 -0.05 0.08 -0.04 2.88 2.85 3h9aA1 ASN 46 HB3 -0.03 0.05 -0.05 -0.04 2.79 2.72 3h9aA1 ASN 46 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 3h9aA1 ASN 46 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.68 3h9aA1 VAL 47 H -0.07 1.00 0.33 -0.55 8.24 8.95 3h9aA1 VAL 47 HA -0.18 0.08 0.83 -0.75 4.13 4.10 3h9aA1 VAL 47 HB -0.14 -0.09 0.15 -0.04 2.12 2.00 3h9aA1 VAL 47 HG13 -0.34 0.03 -0.13 -0.04 0.97 0.49 3h9aA1 VAL 47 HG23 -0.18 0.00 -0.20 -0.04 0.95 0.53 3h9aA1 GLU 48 H -0.12 0.06 0.02 -0.55 8.60 8.01 3h9aA1 GLU 48 HA -0.05 0.03 0.22 -0.75 4.29 3.73 3h9aA1 GLU 48 HB2 -0.04 -0.09 0.12 -0.04 2.09 2.04 3h9aA1 GLU 48 HB3 -0.03 0.10 -0.02 -0.04 1.99 2.00 3h9aA1 GLU 48 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 3h9aA1 GLU 48 HG3 -0.01 0.09 0.05 -0.04 2.34 2.42 3h9aA1 PRO 49 HA -0.09 0.27 0.28 -0.51 4.44 4.38 3h9aA1 PRO 49 HB2 -0.02 -0.06 -0.03 -0.04 2.28 2.13 3h9aA1 PRO 49 HB3 -0.04 0.05 -0.07 -0.04 2.02 1.91 3h9aA1 PRO 49 HG2 -0.02 -0.03 0.02 -0.04 2.03 1.96 3h9aA1 PRO 49 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.02 3h9aA1 PRO 49 HD2 -0.03 0.00 0.17 -0.04 3.68 3.79 3h9aA1 PRO 49 HD3 -0.04 0.15 0.12 -0.04 3.65 3.83 3h9aA1 HIS 50 H -0.10 0.68 0.42 -0.55 8.41 8.87 3h9aA1 HIS 50 HA -0.09 0.02 0.33 -0.75 4.63 4.13 3h9aA1 HIS 50 HB2 -0.01 -0.10 0.18 -0.04 3.26 3.29 3h9aA1 HIS 50 HB3 -0.05 0.13 -0.17 -0.04 3.20 3.07 3h9aA1 HIS 50 HD2 0.16 -0.06 -0.07 -0.04 6.97 6.95 3h9aA1 HIS 50 HE1 0.37 0.01 -0.16 -0.04 7.75 7.93 3h9aA1 GLN 51 H -0.25 0.24 0.18 -0.55 8.47 8.09 3h9aA1 GLN 51 HA -0.55 0.25 0.61 -0.75 4.36 3.91 3h9aA1 GLN 51 HB2 -0.12 -0.01 -0.26 -0.04 2.15 1.72 3h9aA1 GLN 51 HB3 -0.13 0.06 -0.46 -0.04 2.02 1.45 3h9aA1 GLN 51 HG2 -0.06 -0.09 -0.13 -0.04 2.40 2.08 3h9aA1 GLN 51 HG3 -0.05 -0.06 -0.11 -0.04 2.39 2.13 3h9aA1 GLN 51 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 3h9aA1 GLN 51 HE22 0.05 -0.09 -0.09 -0.04 7.69 7.52 3h9aA1 HIS 52 H -0.59 0.39 0.18 -0.55 8.41 7.84 3h9aA1 HIS 52 HA -0.08 0.11 0.67 -0.75 4.63 4.57 3h9aA1 HIS 52 HB2 -0.09 -0.17 0.07 -0.04 3.26 3.04 3h9aA1 HIS 52 HB3 -0.11 0.08 -0.01 -0.04 3.20 3.12 3h9aA1 HIS 52 HD2 -0.52 -0.01 -0.26 -0.04 6.97 6.14 3h9aA1 HIS 52 HE1 0.01 0.08 -0.25 -0.04 7.75 7.55 3h9aA1 LYS 53 H 0.00 0.13 0.16 -0.55 8.42 8.15 3h9aA1 LYS 53 HA -0.79 0.06 0.43 -0.75 4.32 3.27 3h9aA1 LYS 53 HB2 -0.01 0.02 0.09 -0.04 1.87 1.92 3h9aA1 LYS 53 HB3 0.06 -0.02 0.12 -0.04 1.79 1.91 3h9aA1 LYS 53 HG2 -0.01 -0.07 0.10 -0.04 1.46 1.44 3h9aA1 LYS 53 HG3 -0.04 0.07 -0.16 -0.04 1.46 1.29 3h9aA1 LYS 53 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 3h9aA1 LYS 53 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 3h9aA1 LYS 53 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 3h9aA1 LYS 53 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 3h9aA1 GLU 54 H 0.02 -0.06 -0.20 -0.55 8.60 7.81 3h9aA1 GLU 54 HA -0.14 0.10 0.55 -0.75 4.29 4.04 3h9aA1 GLU 54 HB2 -0.17 -0.07 -0.04 -0.04 2.09 1.78 3h9aA1 GLU 54 HB3 -0.13 0.09 -0.04 -0.04 1.99 1.87 3h9aA1 GLU 54 HG2 -0.10 0.05 -0.20 -0.04 2.34 2.04 3h9aA1 GLU 54 HG3 -0.09 -0.00 -0.15 -0.04 2.34 2.06 3h9aA1 VAL 55 H -0.44 0.39 0.39 -0.55 8.24 8.03 3h9aA1 VAL 55 HA -0.19 0.23 0.69 -0.75 4.13 4.11 3h9aA1 VAL 55 HB -1.10 -0.06 0.17 -0.04 2.12 1.08 3h9aA1 VAL 55 HG13 -0.68 0.07 -0.06 -0.04 0.97 0.25 3h9aA1 VAL 55 HG23 -0.08 0.00 -0.12 -0.04 0.95 0.72 3h9aA1 GLN 56 H -0.05 0.48 0.20 -0.55 8.47 8.56 3h9aA1 GLN 56 HA 0.00 0.42 1.05 -0.75 4.36 5.08 3h9aA1 GLN 56 HB2 0.19 -0.03 -0.17 -0.04 2.15 2.10 3h9aA1 GLN 56 HB3 -0.08 0.00 0.05 -0.04 2.02 1.96 3h9aA1 GLN 56 HG2 -0.02 -0.04 -0.42 -0.04 2.40 1.88 3h9aA1 GLN 56 HG3 0.03 0.07 -0.14 -0.04 2.39 2.30 3h9aA1 GLN 56 HE21 0.33 -0.03 -0.19 -0.04 6.97 7.05 3h9aA1 GLN 56 HE22 0.28 0.01 -0.23 -0.04 7.69 7.70 3h9aA1 ILE 57 H -0.03 0.70 0.35 -0.55 8.25 8.72 3h9aA1 ILE 57 HA -0.30 0.30 1.02 -0.75 4.18 4.45 3h9aA1 ILE 57 HB -0.07 -0.09 0.11 -0.04 1.89 1.80 3h9aA1 ILE 57 HG12 0.06 0.02 -0.09 -0.04 1.49 1.44 3h9aA1 ILE 57 HG13 0.17 -0.05 -0.19 -0.04 1.21 1.10 3h9aA1 ILE 57 HG23 -0.21 0.02 -0.07 -0.04 0.93 0.63 3h9aA1 ILE 57 HD13 0.15 -0.01 -0.13 -0.04 0.88 0.85 3h9aA1 GLY 58 H -0.96 0.47 0.22 -0.55 8.43 7.61 3h9aA1 GLY 58 HA2 -0.24 0.42 1.00 -0.51 4.01 4.69 3h9aA1 GLY 58 HA3 -0.57 0.02 0.16 -0.51 4.01 3.10 3h9aA1 VAL 60 HA 0.00 -0.09 0.35 -0.75 4.13 3.64 3h9aA1 VAL 60 HB 0.03 0.05 -0.11 -0.04 2.12 2.04 3h9aA1 VAL 60 HG13 0.01 0.00 -0.40 -0.04 0.97 0.55 3h9aA1 VAL 60 HG23 0.05 -0.03 -0.11 -0.04 0.95 0.82 3h9aA1 VAL 61 H -0.01 0.53 0.39 -0.55 8.24 8.60 3h9aA1 VAL 61 HA 0.01 0.15 0.88 -0.75 4.13 4.41 3h9aA1 VAL 61 HB 0.02 0.04 -0.04 -0.04 2.12 2.10 3h9aA1 VAL 61 HG13 0.12 -0.02 -0.07 -0.04 0.97 0.95 3h9aA1 VAL 61 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.71 3h9aA1 SER 62 H 0.01 0.51 0.28 -0.55 8.46 8.72 3h9aA1 SER 62 HA 0.02 0.11 0.83 -0.75 4.49 4.71 3h9aA1 SER 62 HB2 0.06 0.08 -0.21 -0.04 3.95 3.83 3h9aA1 SER 62 HB3 0.01 -0.09 0.08 -0.04 3.93 3.89 3h9aA1 GLY 63 H 0.01 0.09 0.16 -0.55 8.43 8.15 3h9aA1 GLY 63 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 3h9aA1 GLY 63 HA3 -0.00 0.22 0.63 -0.51 4.01 4.35 3h9aA1 GLU 64 H -0.01 0.21 0.14 -0.55 8.60 8.39 3h9aA1 GLU 64 HA 0.01 0.24 0.87 -0.75 4.29 4.65 3h9aA1 GLU 64 HB2 -0.00 0.02 -0.13 -0.04 2.09 1.94 3h9aA1 GLU 64 HB3 -0.01 -0.09 0.06 -0.04 1.99 1.91 3h9aA1 GLU 64 HG2 -0.01 -0.02 -0.23 -0.04 2.34 2.04 3h9aA1 GLU 64 HG3 -0.00 0.12 0.02 -0.04 2.34 2.44 3h9aA1 LEU 65 H 0.01 0.34 0.08 -0.55 8.37 8.26 3h9aA1 LEU 65 HA -0.01 0.19 0.86 -0.75 4.35 4.63 3h9aA1 LEU 65 HB2 0.01 -0.01 -0.24 -0.04 1.64 1.35 3h9aA1 LEU 65 HB3 0.03 0.10 -0.00 -0.04 1.64 1.73 3h9aA1 LEU 65 HG 0.01 0.01 0.01 -0.04 1.64 1.63 3h9aA1 LEU 65 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.66 3h9aA1 LEU 65 HD23 0.04 0.02 -0.16 -0.04 0.89 0.74 3h9aA1 THR 68 HA 0.07 0.05 0.32 -0.75 4.39 4.08 3h9aA1 THR 68 HB -0.01 -0.07 -0.02 -0.04 4.32 4.18 3h9aA1 THR 68 HG23 0.01 -0.02 -0.38 -0.04 1.22 0.79 3h9aA1 VAL 69 H 0.08 0.53 0.17 -0.55 8.24 8.47 3h9aA1 VAL 69 HA -0.16 0.23 0.89 -0.75 4.13 4.33 3h9aA1 VAL 69 HB -0.23 -0.04 0.12 -0.04 2.12 1.92 3h9aA1 VAL 69 HG13 -0.78 0.02 -0.04 -0.04 0.97 0.13 3h9aA1 VAL 69 HG23 -0.56 0.01 -0.18 -0.04 0.95 0.17 3h9aA1 GLY 70 H -0.16 0.77 0.19 -0.55 8.43 8.68 3h9aA1 GLY 70 HA2 -0.03 0.02 0.37 -0.51 4.01 3.87 3h9aA1 GLY 70 HA3 0.03 -0.03 0.58 -0.51 4.01 4.08 3h9aA1 ASP 71 H 0.17 0.13 0.20 -0.55 8.40 8.36 3h9aA1 ASP 71 HA 0.05 0.22 0.81 -0.75 4.63 4.96 3h9aA1 ASP 71 HB2 0.05 -0.03 0.18 -0.04 2.71 2.87 3h9aA1 ASP 71 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 3h9aA1 VAL 72 H 0.18 0.67 0.00 -0.55 8.24 8.54 3h9aA1 VAL 72 HA 0.11 0.09 0.97 -0.75 4.13 4.54 3h9aA1 VAL 72 HB 0.44 0.17 0.25 -0.04 2.12 2.94 3h9aA1 VAL 72 HG13 0.23 0.01 -0.10 -0.04 0.97 1.07 3h9aA1 VAL 72 HG23 0.18 -0.06 0.05 -0.04 0.95 1.08 3h9aA1 THR 73 H 0.04 0.15 0.11 -0.55 8.28 8.04 3h9aA1 THR 73 HA 0.05 0.26 0.93 -0.75 4.39 4.87 3h9aA1 THR 73 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 3h9aA1 THR 73 HG23 -0.01 0.00 -0.23 -0.04 1.22 0.94 3h9aA1 ARG 74 H -0.07 0.37 0.09 -0.55 8.46 8.30 3h9aA1 ARG 74 HA -0.21 0.04 0.85 -0.75 4.34 4.27 3h9aA1 ARG 74 HB2 -0.82 -0.02 -0.39 -0.04 1.90 0.63 3h9aA1 ARG 74 HB3 -1.34 0.07 0.00 -0.04 1.80 0.49 3h9aA1 ARG 74 HG2 -1.10 -0.01 -0.08 -0.04 1.67 0.44 3h9aA1 ARG 74 HG3 -0.44 0.15 -0.08 -0.04 1.67 1.26 3h9aA1 ARG 74 HD2 -0.20 -0.02 0.00 -0.04 3.22 2.96 3h9aA1 ARG 74 HD3 -0.21 -0.04 0.11 -0.04 3.22 3.03 3h9aA1 LYS 75 H -0.11 0.09 0.06 -0.55 8.42 7.90 3h9aA1 LYS 75 HA -0.04 0.25 0.54 -0.75 4.32 4.31 3h9aA1 LYS 75 HB2 -0.04 -0.05 0.04 -0.04 1.87 1.78 3h9aA1 LYS 75 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.78 3h9aA1 LYS 75 HG2 -0.01 0.11 -0.07 -0.04 1.46 1.45 3h9aA1 LYS 75 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 3h9aA1 LYS 75 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.60 3h9aA1 LYS 75 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.56 3h9aA1 LYS 75 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3h9aA1 LYS 75 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 3h9aA1 THR 77 HA 0.02 -0.11 0.28 -0.75 4.39 3.83 3h9aA1 THR 77 HB 0.03 0.01 0.06 -0.04 4.32 4.39 3h9aA1 THR 77 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 3h9aA1 ALA 78 H 0.02 0.04 0.08 -0.55 8.40 8.00 3h9aA1 ALA 78 HA 0.02 0.14 0.14 -0.75 4.34 3.89 3h9aA1 ALA 78 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 3h9aA1 LEU 79 H 0.01 0.67 0.38 -0.55 8.37 8.89 3h9aA1 LEU 79 HA 0.02 0.06 0.40 -0.75 4.35 4.07 3h9aA1 LEU 79 HB2 0.05 0.10 -0.31 -0.04 1.64 1.44 3h9aA1 LEU 79 HB3 0.07 -0.06 0.14 -0.04 1.64 1.75 3h9aA1 LEU 79 HG 0.03 0.03 -0.05 -0.04 1.64 1.60 3h9aA1 LEU 79 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 3h9aA1 LEU 79 HD23 0.00 0.03 0.07 -0.04 0.89 0.96 3h9aA1 GLU 80 H 0.08 0.51 -0.38 -0.55 8.60 8.25 3h9aA1 GLU 80 HA 0.25 0.15 0.99 -0.75 4.29 4.93 3h9aA1 GLU 80 HB2 0.08 0.07 -0.05 -0.04 2.09 2.15 3h9aA1 GLU 80 HB3 0.10 -0.14 0.14 -0.04 1.99 2.04 3h9aA1 GLU 80 HG2 0.08 -0.03 -0.07 -0.04 2.34 2.28 3h9aA1 GLU 80 HG3 0.07 0.30 -0.24 -0.04 2.34 2.42 3h9aA1 SER 81 H 0.05 0.28 0.08 -0.55 8.46 8.33 3h9aA1 SER 81 HA 0.25 0.19 0.83 -0.75 4.49 5.01 3h9aA1 SER 81 HB2 0.18 -0.00 -0.19 -0.04 3.95 3.90 3h9aA1 SER 81 HB3 0.19 -0.04 0.03 -0.04 3.93 4.06 3h9aA1 ALA 82 H 0.06 0.52 0.35 -0.55 8.40 8.79 3h9aA1 ALA 82 HA -0.12 0.35 0.64 -0.75 4.34 4.45 3h9aA1 ALA 82 HB3 -0.41 -0.02 0.02 -0.04 1.41 0.96 3h9aA1 TYR 83 H -0.37 0.43 0.25 -0.55 8.29 8.05 3h9aA1 TYR 83 HA -0.22 0.19 0.97 -0.75 4.56 4.75 3h9aA1 TYR 83 HB2 -0.85 0.06 -0.07 -0.04 3.06 2.16 3h9aA1 TYR 83 HB3 -0.99 -0.01 -0.14 -0.04 2.98 1.80 3h9aA1 TYR 83 HD2 -0.16 0.04 -0.38 -0.04 7.15 6.61 3h9aA1 TYR 83 HE2 -0.15 0.01 -0.18 -0.04 6.85 6.49 3h9aA1 ILE 84 H 0.06 0.70 0.32 -0.55 8.25 8.79 3h9aA1 ILE 84 HA -0.05 0.24 0.94 -0.75 4.18 4.56 3h9aA1 ILE 84 HB 0.19 -0.05 0.18 -0.04 1.89 2.17 3h9aA1 ILE 84 HG12 0.07 0.01 -0.01 -0.04 1.49 1.52 3h9aA1 ILE 84 HG13 -0.03 -0.04 -0.36 -0.04 1.21 0.74 3h9aA1 ILE 84 HG23 0.38 0.02 -0.26 -0.04 0.93 1.03 3h9aA1 ILE 84 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 3h9aA1 ALA 85 H 0.01 0.71 0.20 -0.55 8.40 8.78 3h9aA1 ALA 85 HA -0.11 0.16 0.92 -0.75 4.34 4.55 3h9aA1 ALA 85 HB3 -0.29 0.02 0.09 -0.04 1.41 1.19 3h9aA1 PRO 86 HA 0.00 0.02 0.43 -0.51 4.44 4.39 3h9aA1 PRO 86 HB2 0.08 0.01 -0.01 -0.04 2.28 2.32 3h9aA1 PRO 86 HB3 0.08 0.16 0.17 -0.04 2.02 2.39 3h9aA1 PRO 86 HG2 0.24 -0.02 0.02 -0.04 2.03 2.23 3h9aA1 PRO 86 HG3 0.20 0.01 -0.15 -0.04 2.03 2.05 3h9aA1 PRO 86 HD2 0.05 0.05 0.14 -0.04 3.68 3.87 3h9aA1 PRO 86 HD3 0.20 0.35 -0.09 -0.04 3.65 4.06 3h9aA1 PRO 87 HA -0.24 0.27 0.34 -0.51 4.44 4.30 3h9aA1 PRO 87 HB2 0.05 -0.10 0.10 -0.04 2.28 2.29 3h9aA1 PRO 87 HB3 -0.31 0.15 0.17 -0.04 2.02 1.99 3h9aA1 PRO 87 HG2 0.07 -0.09 0.16 -0.04 2.03 2.14 3h9aA1 PRO 87 HG3 -0.12 0.12 0.13 -0.04 2.03 2.12 3h9aA1 PRO 87 HD2 0.02 0.11 0.30 -0.04 3.68 4.08 3h9aA1 PRO 87 HD3 -0.15 0.08 0.23 -0.04 3.65 3.76 3h9aA1 HIS 88 H -0.34 0.65 0.25 -0.55 8.41 8.42 3h9aA1 HIS 88 HA -0.07 -0.11 0.20 -0.75 4.63 3.90 3h9aA1 HIS 88 HB2 -0.01 0.21 -0.01 -0.04 3.26 3.40 3h9aA1 HIS 88 HB3 -0.02 -0.09 0.03 -0.04 3.20 3.08 3h9aA1 HIS 88 HD2 -0.02 -0.03 -0.17 -0.04 6.97 6.71 3h9aA1 HIS 88 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3h9aA1 VAL 89 H -0.03 0.48 -0.70 -0.55 8.24 7.44 3h9aA1 VAL 89 HA 0.00 0.03 0.62 -0.75 4.13 4.03 3h9aA1 VAL 89 HB -0.10 0.13 0.04 -0.04 2.12 2.15 3h9aA1 VAL 89 HG13 -0.27 0.00 -0.05 -0.04 0.97 0.61 3h9aA1 VAL 89 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 3h9aA1 PRO 90 HA -0.09 0.26 0.41 -0.51 4.44 4.51 3h9aA1 PRO 90 HB2 -0.03 0.00 0.00 -0.04 2.28 2.22 3h9aA1 PRO 90 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.90 3h9aA1 PRO 90 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 3h9aA1 PRO 90 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 3h9aA1 PRO 90 HD2 -0.02 -0.02 0.26 -0.04 3.68 3.86 3h9aA1 PRO 90 HD3 0.00 0.26 0.38 -0.04 3.65 4.24 3h9aA1 HIS 91 H -0.30 0.52 0.46 -0.55 8.41 8.54 3h9aA1 HIS 91 HA -0.10 0.20 0.71 -0.75 4.63 4.68 3h9aA1 HIS 91 HB2 -0.18 0.12 0.14 -0.04 3.26 3.31 3h9aA1 HIS 91 HB3 -0.18 -0.03 -0.00 -0.04 3.20 2.94 3h9aA1 HIS 91 HD2 0.09 -0.01 -0.21 -0.04 6.97 6.80 3h9aA1 HIS 91 HE1 -0.72 -0.15 -0.03 -0.04 7.75 6.81 3h9aA1 GLY 92 H -0.02 0.80 0.37 -0.55 8.43 9.03 3h9aA1 GLY 92 HA2 -0.09 0.05 0.39 -0.51 4.01 3.85 3h9aA1 GLY 92 HA3 -0.08 -0.01 0.27 -0.51 4.01 3.69 3h9aA1 ALA 93 H -0.07 0.48 0.31 -0.55 8.40 8.58 3h9aA1 ALA 93 HA -0.03 0.22 0.81 -0.75 4.34 4.59 3h9aA1 ALA 93 HB3 -0.03 0.02 -0.14 -0.04 1.41 1.21 3h9aA1 ARG 94 H -0.02 0.28 0.21 -0.55 8.46 8.39 3h9aA1 ARG 94 HA -0.03 0.26 0.76 -0.75 4.34 4.58 3h9aA1 ARG 94 HB2 -0.01 0.02 -0.07 -0.04 1.90 1.80 3h9aA1 ARG 94 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 3h9aA1 ARG 94 HG2 0.00 -0.12 -0.75 -0.04 1.67 0.76 3h9aA1 ARG 94 HG3 0.00 0.09 -0.39 -0.04 1.67 1.33 3h9aA1 ARG 94 HD2 0.01 -0.01 -0.15 -0.04 3.22 3.03 3h9aA1 ARG 94 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.03 3h9aA1 ASN 95 H -0.03 0.65 0.18 -0.55 8.53 8.79 3h9aA1 ASN 95 HA -0.03 0.12 0.94 -0.75 4.76 5.03 3h9aA1 ASN 95 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 3h9aA1 ASN 95 HB3 -0.04 0.09 0.19 -0.04 2.79 2.99 3h9aA1 ASN 95 HD21 -0.05 0.49 0.08 -0.04 7.03 7.52 3h9aA1 ASN 95 HD22 -0.03 0.31 -0.19 -0.04 7.74 7.79 3h9aA1 ASP 96 H -0.03 0.27 0.05 -0.55 8.40 8.14 3h9aA1 ASP 96 HA 0.03 0.14 0.56 -0.75 4.63 4.61 3h9aA1 ASP 96 HB2 0.01 0.04 -0.03 -0.04 2.71 2.68 3h9aA1 ASP 96 HB3 0.00 0.00 0.04 -0.04 2.70 2.71 3h9aA1 THR 97 H -0.14 0.15 -0.36 -0.55 8.28 7.37 3h9aA1 THR 97 HA -0.08 0.25 0.96 -0.75 4.39 4.76 3h9aA1 THR 97 HB -0.06 -0.06 0.16 -0.04 4.32 4.32 3h9aA1 THR 97 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 3h9aA1 ASP 98 H -0.07 0.14 0.17 -0.55 8.40 8.09 3h9aA1 ASP 98 HA -0.18 0.14 0.55 -0.75 4.63 4.39 3h9aA1 ASP 98 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 3h9aA1 ASP 98 HB3 0.05 0.02 0.14 -0.04 2.70 2.86 3h9aA1 GLN 99 H -0.10 0.02 -0.37 -0.55 8.47 7.46 3h9aA1 GLN 99 HA -0.02 0.20 0.96 -0.75 4.36 4.75 3h9aA1 GLN 99 HB2 -0.02 0.00 -0.03 -0.04 2.15 2.06 3h9aA1 GLN 99 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 3h9aA1 GLN 99 HG2 -0.02 -0.19 -0.15 -0.04 2.40 2.00 3h9aA1 GLN 99 HG3 -0.01 0.02 -0.04 -0.04 2.39 2.33 3h9aA1 GLN 99 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 3h9aA1 GLN 99 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 3h9aA1 GLU 100 H 0.01 0.07 0.11 -0.55 8.60 8.24 3h9aA1 GLU 100 HA 0.01 0.22 0.48 -0.75 4.29 4.24 3h9aA1 GLU 100 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 3h9aA1 GLU 100 HB3 0.05 -0.09 0.08 -0.04 1.99 1.99 3h9aA1 GLU 100 HG2 0.09 -0.03 -0.57 -0.04 2.34 1.78 3h9aA1 GLU 100 HG3 0.12 0.09 -0.21 -0.04 2.34 2.30 3h9aA1 VAL 101 H 0.01 0.68 0.30 -0.55 8.24 8.68 3h9aA1 VAL 101 HA -0.01 0.24 0.95 -0.75 4.13 4.55 3h9aA1 VAL 101 HB -0.02 -0.03 0.13 -0.04 2.12 2.16 3h9aA1 VAL 101 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.64 3h9aA1 VAL 101 HG23 -0.02 -0.04 -0.12 -0.04 0.95 0.73 3h9aA1 ILE 102 H -0.03 0.43 0.24 -0.55 8.25 8.34 3h9aA1 ILE 102 HA -0.26 0.41 1.08 -0.75 4.18 4.67 3h9aA1 ILE 102 HB -0.01 -0.14 0.16 -0.04 1.89 1.86 3h9aA1 ILE 102 HG12 -0.35 0.06 -0.03 -0.04 1.49 1.13 3h9aA1 ILE 102 HG13 -0.03 -0.07 -0.20 -0.04 1.21 0.88 3h9aA1 ILE 102 HG23 -0.15 0.02 -0.10 -0.04 0.93 0.66 3h9aA1 ILE 102 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 3h9aA1 ALA 103 H -0.12 0.86 0.35 -0.55 8.40 8.94 3h9aA1 ALA 103 HA -0.04 -0.07 1.02 -0.75 4.34 4.49 3h9aA1 ALA 103 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.31 3h9aA1 ILE 104 H -0.04 0.21 0.22 -0.55 8.25 8.08 3h9aA1 ILE 104 HA -0.03 0.45 1.03 -0.75 4.18 4.87 3h9aA1 ILE 104 HB -0.08 -0.08 -0.06 -0.04 1.89 1.63 3h9aA1 ILE 104 HG12 -0.10 -0.05 -0.11 -0.04 1.49 1.18 3h9aA1 ILE 104 HG13 -0.06 0.09 0.04 -0.04 1.21 1.23 3h9aA1 ILE 104 HG23 -0.10 -0.02 -0.22 -0.04 0.93 0.55 3h9aA1 ILE 104 HD13 -0.11 0.04 -0.22 -0.04 0.88 0.55 3h9aA1 ASP 105 H -0.00 0.68 0.31 -0.55 8.40 8.84 3h9aA1 ASP 105 HA -0.07 0.36 1.05 -0.75 4.63 5.21 3h9aA1 ASP 105 HB2 0.05 -0.08 0.00 -0.04 2.71 2.64 3h9aA1 ASP 105 HB3 0.03 0.00 -0.13 -0.04 2.70 2.57 3h9aA1 ILE 106 H -0.06 0.75 0.34 -0.55 8.25 8.74 3h9aA1 ILE 106 HA 0.02 0.34 1.04 -0.75 4.18 4.83 3h9aA1 ILE 106 HB 0.04 -0.09 0.12 -0.04 1.89 1.92 3h9aA1 ILE 106 HG12 0.00 -0.03 -0.13 -0.04 1.49 1.29 3h9aA1 ILE 106 HG13 -0.02 0.06 -0.04 -0.04 1.21 1.17 3h9aA1 ILE 106 HG23 0.13 -0.00 -0.21 -0.04 0.93 0.81 3h9aA1 ILE 106 HD13 -0.07 -0.03 -0.78 -0.04 0.88 -0.04 3h9aA1 LYS 107 H 0.02 0.66 0.28 -0.55 8.42 8.83 3h9aA1 LYS 107 HA -0.03 0.44 1.12 -0.75 4.32 5.09 3h9aA1 LYS 107 HB2 -0.02 -0.01 -0.08 -0.04 1.87 1.72 3h9aA1 LYS 107 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.73 3h9aA1 LYS 107 HG2 -0.13 -0.09 -0.21 -0.04 1.46 0.99 3h9aA1 LYS 107 HG3 -0.13 0.17 -0.06 -0.04 1.46 1.40 3h9aA1 LYS 107 HD2 -0.79 -0.10 -0.13 -0.04 1.69 0.63 3h9aA1 LYS 107 HD3 -0.36 0.06 -0.15 -0.04 1.68 1.19 3h9aA1 LYS 107 HE2 -0.07 0.02 -0.12 -0.04 2.99 2.78 3h9aA1 LYS 107 HE3 -0.17 -0.06 -0.11 -0.04 2.99 2.61 3h9aA1 ARG 108 H -0.13 0.62 0.28 -0.55 8.46 8.68 3h9aA1 ARG 108 HA -0.09 0.33 1.07 -0.75 4.34 4.90 3h9aA1 ARG 108 HB2 -0.08 0.02 -0.39 -0.04 1.90 1.41 3h9aA1 ARG 108 HB3 -0.14 -0.02 -0.10 -0.04 1.80 1.50 3h9aA1 ARG 108 HG2 -0.09 -0.11 -0.22 -0.04 1.67 1.20 3h9aA1 ARG 108 HG3 -0.16 0.06 -0.11 -0.04 1.67 1.42 3h9aA1 ARG 108 HD2 -0.70 0.03 -0.16 -0.04 3.22 2.35 3h9aA1 ARG 108 HD3 -0.01 -0.02 -0.16 -0.04 3.22 2.99 3h9aA1 LEU 109 H -0.07 0.58 0.18 -0.55 8.37 8.52 3h9aA1 LEU 109 HA -0.03 0.05 0.47 -0.75 4.35 4.10 3h9aA1 LEU 109 HB2 -0.09 0.04 0.04 -0.04 1.64 1.60 3h9aA1 LEU 109 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 3h9aA1 LEU 109 HG 0.01 -0.05 -0.16 -0.04 1.64 1.40 3h9aA1 LEU 109 HD13 0.08 0.02 0.03 -0.04 0.93 1.02 3h9aA1 LEU 109 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3h9aA1 LYS 110 H 0.17 0.26 0.11 -0.55 8.42 8.41 3h9aA1 LYS 110 HA 0.01 0.13 0.94 -0.75 4.32 4.64 3h9aA1 LYS 110 HB2 -0.02 0.01 -0.05 -0.04 1.87 1.77 3h9aA1 LYS 110 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 3h9aA1 LYS 110 HG2 0.00 0.29 -0.20 -0.04 1.46 1.51 3h9aA1 LYS 110 HG3 0.00 -0.14 0.11 -0.04 1.46 1.39 3h9aA1 LYS 110 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 3h9aA1 LYS 110 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 3h9aA1 LYS 110 HE2 0.02 0.05 -0.00 -0.04 2.99 3.02 3h9aA1 LYS 110 HE3 0.01 -0.08 0.03 -0.04 2.99 2.92 3h9aA1 ALA 111 H -0.00 0.10 0.14 -0.55 8.40 8.09 3h9aA1 ALA 111 HA -0.02 0.01 0.36 -0.75 4.34 3.94 3h9aA1 ALA 111 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 3h9aA1 ASP 112 H -0.04 0.09 0.19 -0.55 8.40 8.08 3h9aA1 ASP 112 HA -0.06 -0.02 0.32 -0.75 4.63 4.12 3h9aA1 ASP 112 HB2 -0.02 0.24 -0.20 -0.04 2.71 2.69 3h9aA1 ASP 112 HB3 -0.02 -0.00 0.19 -0.04 2.70 2.83 3h9aA1 GLU 113 H -0.17 0.18 -0.13 -0.55 8.60 7.93 3h9aA1 GLU 113 HA -0.23 0.17 0.86 -0.75 4.29 4.33 3h9aA1 GLU 113 HB2 -0.44 0.05 0.04 -0.04 2.09 1.70 3h9aA1 GLU 113 HB3 -0.77 -0.01 -0.06 -0.04 1.99 1.10 3h9aA1 GLU 113 HG2 -0.02 0.09 -0.07 -0.04 2.34 2.30 3h9aA1 GLU 113 HG3 -0.04 0.13 -0.37 -0.04 2.34 2.02 3h9aA1 THR 114 H -0.34 0.23 0.09 -0.55 8.28 7.70 3h9aA1 THR 114 HA -0.39 0.15 0.88 -0.75 4.39 4.28 3h9aA1 THR 114 HB -0.15 -0.00 0.12 -0.04 4.32 4.25 3h9aA1 THR 114 HG23 -0.10 -0.00 -0.13 -0.04 1.22 0.94 3h9aA1 TYR 115 H -0.35 0.20 0.07 -0.55 8.29 7.65 3h9aA1 TYR 115 HA -1.47 0.13 0.74 -0.75 4.56 3.20 3h9aA1 TYR 115 HB2 -0.32 0.00 0.24 -0.04 3.06 2.94 3h9aA1 TYR 115 HB3 -0.55 0.07 0.04 -0.04 2.98 2.50 3h9aA1 TYR 115 HD2 -1.74 0.03 -0.02 -0.04 7.15 5.38 3h9aA1 TYR 115 HE2 -0.28 0.01 -0.04 -0.04 6.85 6.50 3h9aA1 THR 116 H -0.07 0.16 0.17 -0.55 8.28 7.99 3h9aA1 THR 116 HA 0.12 0.21 0.89 -0.75 4.39 4.86 3h9aA1 THR 116 HB 0.14 0.04 0.13 -0.04 4.32 4.59 3h9aA1 THR 116 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 3h9aA1 SER 117 H 0.16 0.28 0.22 -0.55 8.46 8.57 3h9aA1 SER 117 HA 0.23 0.11 0.62 -0.75 4.49 4.69 3h9aA1 SER 117 HB2 0.22 0.09 0.20 -0.04 3.95 4.42 3h9aA1 SER 117 HB3 0.27 0.01 -0.22 -0.04 3.93 3.95 3h9aA1 PRO 118 HA 0.04 0.05 0.56 -0.51 4.44 4.58 3h9aA1 PRO 118 HB2 0.07 -0.15 -0.10 -0.04 2.28 2.05 3h9aA1 PRO 118 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 3h9aA1 PRO 118 HG2 0.11 0.27 -0.35 -0.04 2.03 2.02 3h9aA1 PRO 118 HG3 0.08 0.05 0.02 -0.04 2.03 2.14 3h9aA1 PRO 118 HD2 0.12 0.24 0.07 -0.04 3.68 4.07 3h9aA1 PRO 118 HD3 0.10 0.12 0.09 -0.04 3.65 3.93 3h9aA1 GLU 119 H -0.02 0.13 0.20 -0.55 8.60 8.37 3h9aA1 GLU 119 HA -0.13 0.13 0.35 -0.75 4.29 3.89 3h9aA1 GLU 119 HB2 -0.03 -0.03 0.21 -0.04 2.09 2.20 3h9aA1 GLU 119 HB3 -0.05 0.02 0.03 -0.04 1.99 1.95 3h9aA1 GLU 119 HG2 -0.06 0.04 0.13 -0.04 2.34 2.40 3h9aA1 GLU 119 HG3 -0.03 0.00 0.09 -0.04 2.34 2.37 3h9aA1 ASP 120 H -0.05 0.01 -0.28 -0.55 8.40 7.53 3h9aA1 ASP 120 HA -0.23 0.25 0.90 -0.75 4.63 4.79 3h9aA1 ASP 120 HB2 0.13 0.05 0.19 -0.04 2.71 3.03 3h9aA1 ASP 120 HB3 0.02 -0.02 0.02 -0.04 2.70 2.67 3h9aA1 TYR 121 H -0.17 0.38 -0.47 -0.55 8.29 7.48 3h9aA1 TYR 121 HA 0.04 0.07 0.38 -0.75 4.56 4.30 3h9aA1 TYR 121 HB2 -0.07 0.20 0.07 -0.04 3.06 3.22 3h9aA1 TYR 121 HB3 -0.15 0.10 0.11 -0.04 2.98 3.00 3h9aA1 TYR 121 HD2 0.07 0.10 -0.03 -0.04 7.15 7.25 3h9aA1 TYR 121 HE2 0.05 -0.11 0.01 -0.04 6.85 6.76 3h9aA1 PHE 122 H 0.40 0.14 -0.47 -0.55 8.34 7.85 3h9aA1 PHE 122 HA 0.18 0.21 0.91 -0.75 4.62 5.18 3h9aA1 PHE 122 HB2 0.10 -0.10 0.03 -0.04 3.15 3.14 3h9aA1 PHE 122 HB3 0.11 0.08 -0.03 -0.04 3.06 3.19 3h9aA1 PHE 122 HD2 0.14 0.15 -0.04 -0.04 7.28 7.49 3h9aA1 PHE 122 HE2 0.06 0.06 -0.08 -0.04 7.38 7.38 3h9aA1 PHE 122 HZ -0.10 0.07 0.01 -0.04 7.32 7.26 3h9aA1 LEU 123 H 0.21 1.13 0.46 -0.55 8.37 9.62 3h9aA1 LEU 123 HA 0.19 0.06 0.95 -0.75 4.35 4.79 3h9aA1 LEU 123 HB2 0.15 -0.02 0.08 -0.04 1.64 1.80 3h9aA1 LEU 123 HB3 0.29 0.04 -0.00 -0.04 1.64 1.92 3h9aA1 LEU 123 HG 0.05 -0.04 -0.20 -0.04 1.64 1.40 3h9aA1 LEU 123 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 3h9aA1 LEU 123 HD23 0.06 -0.04 -0.34 -0.04 0.89 0.53 3h9aA1 ASP 124 H 0.19 0.08 0.15 -0.55 8.40 8.27 3h9aA1 ASP 124 HA 0.29 0.31 1.01 -0.75 4.63 5.48 3h9aA1 ASP 124 HB2 0.11 -0.06 0.10 -0.04 2.71 2.83 3h9aA1 ASP 124 HB3 0.09 0.03 0.16 -0.04 2.70 2.94 3h9aA1 ILE 125 H 0.07 0.19 0.14 -0.55 8.25 8.11 3h9aA1 ILE 125 HA -0.78 0.14 0.44 -0.75 4.18 3.22 3h9aA1 ILE 125 HB -0.08 -0.07 0.10 -0.04 1.89 1.80 3h9aA1 ILE 125 HG12 -0.30 0.09 -0.01 -0.04 1.49 1.23 3h9aA1 ILE 125 HG13 0.05 0.11 0.13 -0.04 1.21 1.46 3h9aA1 ILE 125 HG23 -0.20 -0.01 -0.19 -0.04 0.93 0.49 3h9aA1 ILE 125 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 3h9aA1 PHE 126 H -0.12 0.76 0.46 -0.55 8.34 8.89 3h9aA1 PHE 126 HA -0.05 0.09 0.79 -0.75 4.62 4.70 3h9aA1 PHE 126 HB2 -0.03 -0.04 0.12 -0.04 3.15 3.16 3h9aA1 PHE 126 HB3 -0.03 0.03 0.07 -0.04 3.06 3.09 3h9aA1 PHE 126 HD2 -0.05 0.01 -0.04 -0.04 7.28 7.17 3h9aA1 PHE 126 HE2 -0.07 -0.03 -0.04 -0.04 7.38 7.20 3h9aA1 PHE 126 HZ -0.06 -0.04 -0.03 -0.04 7.32 7.15 3h9aA1 LYS 127 H -0.00 0.26 0.19 -0.55 8.42 8.31 3h9aA1 LYS 127 HA -0.16 0.07 0.58 -0.75 4.32 4.05 3h9aA1 LYS 127 HB2 -0.43 0.15 -0.13 -0.04 1.87 1.42 3h9aA1 LYS 127 HB3 0.10 -0.07 -0.16 -0.04 1.79 1.61 3h9aA1 LYS 127 HG2 0.00 -0.04 -0.17 -0.04 1.46 1.21 3h9aA1 LYS 127 HG3 0.07 0.01 -0.58 -0.04 1.46 0.92 3h9aA1 LYS 127 HD2 -0.10 -0.10 0.12 -0.04 1.69 1.58 3h9aA1 LYS 127 HD3 -0.16 -0.02 0.02 -0.04 1.68 1.48 3h9aA1 LYS 127 HE2 -0.02 0.09 -0.27 -0.04 2.99 2.75 3h9aA1 LYS 127 HE3 -0.06 -0.03 0.04 -0.04 2.99 2.90 3h9aA1 THR 128 H -0.07 0.19 0.18 -0.55 8.28 8.03 3h9aA1 THR 128 HA -0.05 0.40 1.19 -0.75 4.39 5.17 3h9aA1 THR 128 HB -0.05 -0.08 0.14 -0.04 4.32 4.28 3h9aA1 THR 128 HG23 -0.05 0.03 -0.10 -0.04 1.22 1.05 3h9aA1 ARG 129 H -0.04 0.69 0.33 -0.55 8.46 8.89 3h9aA1 ARG 129 HA -0.03 0.04 0.53 -0.75 4.34 4.13 3h9aA1 ARG 129 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 3h9aA1 ARG 129 HB3 0.00 0.06 -0.18 -0.04 1.80 1.64 3h9aA1 ARG 129 HG2 0.15 -0.04 -0.27 -0.04 1.67 1.47 3h9aA1 ARG 129 HG3 0.05 0.04 -0.46 -0.04 1.67 1.25 3h9aA1 ARG 129 HD2 0.01 0.05 -0.09 -0.04 3.22 3.15 3h9aA1 ARG 129 HD3 0.03 -0.05 -0.13 -0.04 3.22 3.02 3h9aA1 ASP 130 H -0.03 0.09 0.13 -0.55 8.40 8.05 3h9aA1 ASP 130 HA -0.05 0.16 0.86 -0.75 4.63 4.85 3h9aA1 ASP 130 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.66 3h9aA1 ASP 130 HB3 -0.03 0.14 -0.22 -0.04 2.70 2.55 3h9aA1 LEU 131 H -0.07 0.22 0.18 -0.55 8.37 8.14 3h9aA1 LEU 131 HA -0.08 0.08 0.59 -0.75 4.35 4.18 3h9aA1 LEU 131 HB2 -0.16 0.02 0.02 -0.04 1.64 1.49 3h9aA1 LEU 131 HB3 -0.09 0.02 0.08 -0.04 1.64 1.61 3h9aA1 LEU 131 HG -0.08 0.01 -0.24 -0.04 1.64 1.29 3h9aA1 LEU 131 HD13 -0.36 -0.01 -0.02 -0.04 0.93 0.50 3h9aA1 LEU 131 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.64 3h9aA1 LEU 132 H -0.05 0.19 0.10 -0.55 8.37 8.07 3h9aA1 LEU 132 HA -0.02 0.16 0.67 -0.75 4.35 4.41 3h9aA1 LEU 132 HB2 -0.02 0.02 -0.00 -0.04 1.64 1.59 3h9aA1 LEU 132 HB3 -0.01 0.05 0.07 -0.04 1.64 1.71 3h9aA1 LEU 132 HG -0.02 -0.09 -0.32 -0.04 1.64 1.16 3h9aA1 LEU 132 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 3h9aA1 LEU 132 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 3h9aA1 PRO 133 HA -0.02 -0.05 0.35 -0.51 4.44 4.21 3h9aA1 PRO 133 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 3h9aA1 PRO 133 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 3h9aA1 PRO 133 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3h9aA1 PRO 133 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 3h9aA1 PRO 133 HD2 -0.01 0.14 0.18 -0.04 3.68 3.95 3h9aA1 PRO 133 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 3h9aA1 GLY 134 H -0.02 0.04 0.16 -0.55 8.43 8.07 3h9aA1 GLY 134 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.72 3h9aA1 GLY 134 HA3 -0.02 0.11 0.43 -0.51 4.01 4.02 3h9aA1 GLU 136 HA -0.06 -0.09 0.33 -0.75 4.29 3.71 3h9aA1 GLU 136 HB2 -0.04 -0.09 -0.07 -0.04 2.09 1.84 3h9aA1 GLU 136 HB3 -0.04 -0.01 0.11 -0.04 1.99 2.01 3h9aA1 GLU 136 HG2 -0.07 0.07 -0.48 -0.04 2.34 1.82 3h9aA1 GLU 136 HG3 -0.06 -0.03 -0.13 -0.04 2.34 2.08 3h9aA1 VAL 137 H -0.12 0.66 0.43 -0.55 8.24 8.66 3h9aA1 VAL 137 HA -0.17 0.42 1.16 -0.75 4.13 4.79 3h9aA1 VAL 137 HB -0.55 0.11 0.07 -0.04 2.12 1.70 3h9aA1 VAL 137 HG13 -0.16 -0.03 -0.03 -0.04 0.97 0.70 3h9aA1 VAL 137 HG23 -0.26 -0.05 -0.06 -0.04 0.95 0.54 3h9aA1 THR 138 H -0.26 0.69 0.40 -0.55 8.28 8.56 3h9aA1 THR 138 HA -0.19 0.16 1.13 -0.75 4.39 4.74 3h9aA1 THR 138 HB -0.06 0.07 0.14 -0.04 4.32 4.43 3h9aA1 THR 138 HG23 -0.25 -0.01 -0.10 -0.04 1.22 0.82 3h9aA1 PHE 139 H -0.02 0.47 0.38 -0.55 8.34 8.61 3h9aA1 PHE 139 HA 0.03 0.54 1.01 -0.75 4.62 5.45 3h9aA1 PHE 139 HB2 0.08 -0.09 0.17 -0.04 3.15 3.27 3h9aA1 PHE 139 HB3 0.05 -0.05 -0.05 -0.04 3.06 2.97 3h9aA1 PHE 139 HD2 0.03 0.06 -0.08 -0.04 7.28 7.24 3h9aA1 PHE 139 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.12 3h9aA1 PHE 139 HZ -0.52 -0.01 -0.13 -0.04 7.32 6.62 3h9aA1 PHE 140 H 0.34 0.74 0.32 -0.55 8.34 9.19 3h9aA1 PHE 140 HA 0.11 0.13 0.67 -0.75 4.62 4.77 3h9aA1 PHE 140 HB2 -0.01 -0.07 0.06 -0.04 3.15 3.08 3h9aA1 PHE 140 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.95 3h9aA1 PHE 140 HD2 0.03 0.04 -0.38 -0.04 7.28 6.93 3h9aA1 PHE 140 HE2 0.02 0.08 -0.40 -0.04 7.38 7.04 3h9aA1 PHE 140 HZ 0.02 0.18 -0.34 -0.04 7.32 7.14 3h9aA1 VAL 141 H 0.05 0.23 0.12 -0.55 8.24 8.09 3h9aA1 VAL 141 HA -0.09 0.23 1.18 -0.75 4.13 4.69 3h9aA1 VAL 141 HB -0.42 -0.04 0.09 -0.04 2.12 1.72 3h9aA1 VAL 141 HG13 -0.29 0.00 -0.08 -0.04 0.97 0.56 3h9aA1 VAL 141 HG23 -0.28 -0.02 -0.20 -0.04 0.95 0.41 3h9aA1 GLU 142 H -0.23 0.82 0.41 -0.55 8.60 9.06 3h9aA1 GLU 142 HA -0.08 0.16 0.55 -0.75 4.29 4.16 3h9aA1 GLU 142 HB2 -0.38 0.08 0.07 -0.04 2.09 1.82 3h9aA1 GLU 142 HB3 -0.35 -0.23 0.12 -0.04 1.99 1.49 3h9aA1 GLU 142 HG2 0.00 0.10 0.05 -0.04 2.34 2.45 3h9aA1 GLU 142 HG3 0.09 0.14 0.00 -0.04 2.34 2.53 3h9aA1 ASP 143 H 0.07 0.13 0.13 -0.55 8.40 8.18 3h9aA1 ASP 143 HA 0.01 0.13 0.39 -0.75 4.63 4.41 3h9aA1 ASP 143 HB2 0.30 -0.04 0.14 -0.04 2.71 3.07 3h9aA1 ASP 143 HB3 0.12 0.03 0.05 -0.04 2.70 2.86 3h9aA1 TRP 144 H -0.09 -0.02 -0.15 -0.55 7.97 7.16 3h9aA1 TRP 144 HA 0.04 0.20 0.76 -0.75 4.62 4.87 3h9aA1 TRP 144 HB2 0.08 0.00 0.12 -0.04 3.23 3.39 3h9aA1 TRP 144 HB3 0.01 -0.01 0.06 -0.04 3.23 3.24 3h9aA1 TRP 144 HD1 0.05 -0.14 0.14 -0.04 7.22 7.23 3h9aA1 TRP 144 HE1 0.12 0.60 0.15 -0.04 10.20 11.03 3h9aA1 TRP 144 HE3 0.42 -0.00 -0.16 -0.04 7.59 7.81 3h9aA1 TRP 144 HZ2 0.13 0.08 -0.10 -0.04 7.44 7.51 3h9aA1 TRP 144 HZ3 0.42 -0.00 -0.16 -0.04 7.13 7.35 3h9aA1 TRP 144 HH2 0.09 0.02 -0.18 -0.04 7.19 7.08 3h9aA1 VAL 145 H -0.60 0.05 -0.13 -0.55 8.24 7.00 3h9aA1 VAL 145 HA -0.33 0.43 0.87 -0.75 4.13 4.33 3h9aA1 VAL 145 HB -1.20 0.04 -0.17 -0.04 2.12 0.74 3h9aA1 VAL 145 HG13 -1.29 -0.05 -0.10 -0.04 0.97 -0.51 3h9aA1 VAL 145 HG23 -0.60 0.02 -0.20 -0.04 0.95 0.14 3h9aA1 GLU 146 H -0.26 0.58 0.22 -0.55 8.60 8.59 3h9aA1 GLU 146 HA -0.06 0.24 1.06 -0.75 4.29 4.77 3h9aA1 GLU 146 HB2 -0.07 -0.00 0.01 -0.04 2.09 1.99 3h9aA1 GLU 146 HB3 0.11 -0.05 0.20 -0.04 1.99 2.21 3h9aA1 GLU 146 HG2 0.39 0.10 -0.13 -0.04 2.34 2.66 3h9aA1 GLU 146 HG3 0.15 0.14 0.07 -0.04 2.34 2.66 3h9aA1 ILE 147 H 0.09 0.77 0.29 -0.55 8.25 8.85 3h9aA1 ILE 147 HA -0.01 0.27 0.82 -0.75 4.18 4.51 3h9aA1 ILE 147 HB 0.22 -0.08 0.14 -0.04 1.89 2.12 3h9aA1 ILE 147 HG12 -0.16 0.02 -0.16 -0.04 1.49 1.16 3h9aA1 ILE 147 HG13 -0.12 -0.07 -0.18 -0.04 1.21 0.80 3h9aA1 ILE 147 HG23 -0.03 0.05 -0.06 -0.04 0.93 0.85 3h9aA1 ILE 147 HD13 -0.23 0.00 -0.12 -0.04 0.88 0.50 3h9aA1 LEU 149 HA -0.01 0.06 0.53 -0.75 4.35 4.17 3h9aA1 LEU 149 HB2 -0.00 -0.10 0.21 -0.04 1.64 1.71 3h9aA1 LEU 149 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 3h9aA1 LEU 149 HG 0.04 -0.00 0.04 -0.04 1.64 1.68 3h9aA1 LEU 149 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.95 3h9aA1 LEU 149 HD23 0.17 -0.01 0.01 -0.04 0.89 1.02 3h9aA1 ALA 150 H -0.03 0.56 0.35 -0.55 8.40 8.73 3h9aA1 ALA 150 HA -0.09 0.31 1.06 -0.75 4.34 4.87 3h9aA1 ALA 150 HB3 -0.05 -0.02 -0.09 -0.04 1.41 1.20 3h9aA1 LYS 151 H -0.07 0.76 0.29 -0.55 8.42 8.85 3h9aA1 LYS 151 HA -0.05 0.22 1.02 -0.75 4.32 4.75 3h9aA1 LYS 151 HB2 -0.04 0.12 0.29 -0.04 1.87 2.20 3h9aA1 LYS 151 HB3 -0.03 -0.10 0.02 -0.04 1.79 1.64 3h9aA1 LYS 151 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.32 3h9aA1 LYS 151 HG3 -0.03 0.05 -0.12 -0.04 1.46 1.32 3h9aA1 LYS 151 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 3h9aA1 LYS 151 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.50 3h9aA1 LYS 151 HE2 -0.00 0.00 -0.08 -0.04 2.99 2.87 3h9aA1 LYS 151 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.88 3h9aA1 ILE 152 H -0.11 0.56 0.13 -0.55 8.25 8.28 3h9aA1 ILE 152 HA -0.07 0.24 0.86 -0.75 4.18 4.46 3h9aA1 ILE 152 HB -0.26 -0.06 0.02 -0.04 1.89 1.55 3h9aA1 ILE 152 HG12 -0.11 0.05 -0.23 -0.04 1.49 1.16 3h9aA1 ILE 152 HG13 -0.19 -0.02 -0.37 -0.04 1.21 0.60 3h9aA1 ILE 152 HG23 -0.08 0.02 -0.29 -0.04 0.93 0.53 3h9aA1 ILE 152 HD13 -0.31 -0.01 -0.25 -0.04 0.88 0.27 3h9aA1 PRO 153 HA -0.02 -0.11 0.36 -0.51 4.44 4.16 3h9aA1 PRO 153 HB2 -0.01 0.10 0.02 -0.04 2.28 2.35 3h9aA1 PRO 153 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 3h9aA1 PRO 153 HG2 -0.02 -0.02 0.15 -0.04 2.03 2.10 3h9aA1 PRO 153 HG3 -0.02 0.20 0.15 -0.04 2.03 2.32 3h9aA1 PRO 153 HD2 -0.03 -0.05 0.21 -0.04 3.68 3.77 3h9aA1 PRO 153 HD3 -0.04 0.44 0.23 -0.04 3.65 4.25 3h9aA1 GLY 154 H 0.00 -0.07 -0.18 -0.55 8.43 7.64 3h9aA1 GLY 154 HA2 0.02 0.14 0.48 -0.51 4.01 4.14 3h9aA1 GLY 154 HA3 0.01 -0.08 -0.00 -0.51 4.01 3.43 3h9aA1 ASN 155 H 0.01 0.65 0.17 -0.55 8.53 8.82 3h9aA1 ASN 155 HA 0.01 0.01 0.34 -0.75 4.76 4.36 3h9aA1 ASN 155 HB2 0.00 0.13 -0.09 -0.04 2.88 2.89 3h9aA1 ASN 155 HB3 0.00 -0.04 0.18 -0.04 2.79 2.89 3h9aA1 ASN 155 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 3h9aA1 ASN 155 HD22 0.00 0.03 -0.23 -0.04 7.74 7.50 3h9aA1 GLY 156 H 0.01 0.54 -0.05 -0.55 8.43 8.39 3h9aA1 GLY 156 HA2 0.01 -0.10 0.13 -0.51 4.01 3.55 3h9aA1 GLY 156 HA3 0.01 0.09 0.55 -0.51 4.01 4.15 3h9aA1 GLY 157 H 0.00 0.33 -0.33 -0.55 8.43 7.88 3h9aA1 GLY 157 HA2 -0.01 -0.02 0.43 -0.51 4.01 3.91 3h9aA1 GLY 157 HA3 -0.01 0.23 0.31 -0.51 4.01 4.03 3h9aA1 GLU 158 H 0.00 0.20 0.16 -0.55 8.60 8.41 3h9aA1 GLU 158 HA 0.02 0.26 0.75 -0.75 4.29 4.56 3h9aA1 GLU 158 HB2 0.03 0.04 -0.22 -0.04 2.09 1.89 3h9aA1 GLU 158 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 3h9aA1 GLU 158 HG2 0.05 0.01 -0.16 -0.04 2.34 2.20 3h9aA1 GLU 158 HG3 0.06 0.25 0.15 -0.04 2.34 2.75 3h9aA1 PRO 160 HA 0.11 -0.12 0.25 -0.51 4.44 4.18 3h9aA1 PRO 160 HB2 0.08 0.02 -0.05 -0.04 2.28 2.29 3h9aA1 PRO 160 HB3 0.08 -0.06 0.04 -0.04 2.02 2.03 3h9aA1 PRO 160 HG2 0.03 -0.03 0.08 -0.04 2.03 2.06 3h9aA1 PRO 160 HG3 0.04 -0.03 -0.07 -0.04 2.03 1.93 3h9aA1 PRO 160 HD2 0.03 -0.02 0.31 -0.04 3.68 3.96 3h9aA1 PRO 160 HD3 0.04 0.24 2.52 -0.04 3.65 6.40 3h9aA1 PHE 161 H 0.24 0.03 0.08 -0.55 8.34 8.13 3h9aA1 PHE 161 HA -0.06 0.26 0.33 -0.75 4.62 4.39 3h9aA1 PHE 161 HB2 -0.00 -0.04 0.05 -0.04 3.15 3.11 3h9aA1 PHE 161 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.03 3h9aA1 PHE 161 HD2 -0.04 -0.01 -0.24 -0.04 7.28 6.95 3h9aA1 PHE 161 HE2 -0.04 0.04 -0.24 -0.04 7.38 7.10 3h9aA1 PHE 161 HZ -0.05 -0.04 -0.12 -0.04 7.32 7.07 3h9aA1 HIS 162 H -0.77 0.66 0.45 -0.55 8.41 8.21 3h9aA1 HIS 162 HA -0.24 0.03 0.73 -0.75 4.63 4.40 3h9aA1 HIS 162 HB2 -0.10 -0.07 0.12 -0.04 3.26 3.17 3h9aA1 HIS 162 HB3 -0.09 0.06 -0.30 -0.04 3.20 2.82 3h9aA1 HIS 162 HD2 0.07 -0.04 -0.32 -0.04 6.97 6.63 3h9aA1 HIS 162 HE1 0.03 -0.04 -0.10 -0.04 7.75 7.59 3h9aA1 LYS 163 H -0.06 0.21 0.20 -0.55 8.42 8.22 3h9aA1 LYS 163 HA -0.53 0.28 0.44 -0.75 4.32 3.75 3h9aA1 LYS 163 HB2 -0.14 -0.06 -0.13 -0.04 1.87 1.50 3h9aA1 LYS 163 HB3 -0.26 0.11 -0.40 -0.04 1.79 1.20 3h9aA1 LYS 163 HG2 -0.17 0.03 -0.17 -0.04 1.46 1.11 3h9aA1 LYS 163 HG3 -0.18 -0.15 -0.18 -0.04 1.46 0.91 3h9aA1 LYS 163 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.51 3h9aA1 LYS 163 HD3 -0.05 -0.00 -0.24 -0.04 1.68 1.35 3h9aA1 LYS 163 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.89 3h9aA1 LYS 163 HE3 -0.06 0.03 -0.05 -0.04 2.99 2.87 3h9aA1 HIS 164 H -0.32 0.39 0.16 -0.55 8.41 8.10 3h9aA1 HIS 164 HA 0.04 0.05 0.46 -0.75 4.63 4.43 3h9aA1 HIS 164 HB2 0.06 -0.14 0.07 -0.04 3.26 3.21 3h9aA1 HIS 164 HB3 0.06 0.12 0.09 -0.04 3.20 3.43 3h9aA1 HIS 164 HD2 0.37 0.03 -0.29 -0.04 6.97 7.03 3h9aA1 HIS 164 HE1 0.30 0.08 -0.20 -0.04 7.75 7.88 3h9aA1 ARG 165 H 0.13 0.15 0.14 -0.55 8.46 8.33 3h9aA1 ARG 165 HA 0.09 0.02 0.47 -0.75 4.34 4.17 3h9aA1 ARG 165 HB2 0.06 -0.04 0.12 -0.04 1.90 2.00 3h9aA1 ARG 165 HB3 0.07 0.04 0.07 -0.04 1.80 1.93 3h9aA1 ARG 165 HG2 0.08 0.05 0.12 -0.04 1.67 1.88 3h9aA1 ARG 165 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 3h9aA1 ARG 165 HD2 0.05 0.05 -0.05 -0.04 3.22 3.24 3h9aA1 ARG 165 HD3 0.05 -0.00 0.01 -0.04 3.22 3.23 3h9aA1 ASN 166 H 0.22 -0.07 -0.26 -0.55 8.53 7.87 3h9aA1 ASN 166 HA 0.17 0.12 0.45 -0.75 4.76 4.74 3h9aA1 ASN 166 HB2 0.14 -0.05 -0.15 -0.04 2.88 2.79 3h9aA1 ASN 166 HB3 0.16 0.19 -0.18 -0.04 2.79 2.93 3h9aA1 ASN 166 HD21 -0.13 -0.02 -0.14 -0.04 7.03 6.70 3h9aA1 ASN 166 HD22 -0.03 0.48 -0.40 -0.04 7.74 7.74 3h9aA1 GLU 167 H 0.22 0.37 0.37 -0.55 8.60 9.01 3h9aA1 GLU 167 HA 0.17 0.19 0.59 -0.75 4.29 4.49 3h9aA1 GLU 167 HB2 0.16 -0.07 0.20 -0.04 2.09 2.34 3h9aA1 GLU 167 HB3 0.32 0.00 0.23 -0.04 1.99 2.50 3h9aA1 GLU 167 HG2 0.34 -0.03 -0.28 -0.04 2.34 2.32 3h9aA1 GLU 167 HG3 0.16 0.23 0.00 -0.04 2.34 2.69 3h9aA1 GLN 168 H 0.10 0.66 0.28 -0.55 8.47 8.96 3h9aA1 GLN 168 HA -0.14 0.37 0.91 -0.75 4.36 4.75 3h9aA1 GLN 168 HB2 0.18 0.01 -0.26 -0.04 2.15 2.05 3h9aA1 GLN 168 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.98 3h9aA1 GLN 168 HG2 0.03 -0.01 -0.35 -0.04 2.40 2.03 3h9aA1 GLN 168 HG3 -0.72 -0.01 -0.19 -0.04 2.39 1.43 3h9aA1 GLN 168 HE21 0.36 -0.00 -0.21 -0.04 6.97 7.08 3h9aA1 GLN 168 HE22 0.19 -0.01 -0.24 -0.04 7.69 7.59 3h9aA1 ILE 169 H -0.24 0.60 0.35 -0.55 8.25 8.42 3h9aA1 ILE 169 HA -0.60 0.24 0.99 -0.75 4.18 4.05 3h9aA1 ILE 169 HB -0.06 -0.04 0.03 -0.04 1.89 1.77 3h9aA1 ILE 169 HG12 -0.06 0.00 0.01 -0.04 1.49 1.41 3h9aA1 ILE 169 HG13 0.07 -0.11 -0.58 -0.04 1.21 0.56 3h9aA1 ILE 169 HG23 -0.81 0.06 0.02 -0.04 0.93 0.16 3h9aA1 ILE 169 HD13 0.20 -0.01 -0.13 -0.04 0.88 0.90 3h9aA1 GLY 170 H -1.25 0.62 0.40 -0.55 8.43 7.66 3h9aA1 GLY 170 HA2 -0.40 0.11 0.73 -0.51 4.01 3.94 3h9aA1 GLY 170 HA3 -0.64 0.02 0.37 -0.51 4.01 3.24 3h9aA1 ILE 171 H -0.07 0.51 0.32 -0.55 8.25 8.46 3h9aA1 ILE 171 HA -0.03 0.36 0.87 -0.75 4.18 4.62 3h9aA1 ILE 171 HB -0.15 0.04 -0.30 -0.04 1.89 1.44 3h9aA1 ILE 171 HG12 -0.18 -0.00 -0.28 -0.04 1.49 0.98 3h9aA1 ILE 171 HG13 -0.09 0.19 -0.48 -0.04 1.21 0.79 3h9aA1 ILE 171 HG23 -0.13 -0.03 -0.10 -0.04 0.93 0.63 3h9aA1 ILE 171 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 3h9aA1 CYS 172 H 0.02 0.68 0.23 -0.55 8.50 8.88 3h9aA1 CYS 172 HA 0.15 0.07 0.81 -0.75 4.58 4.85 3h9aA1 CYS 172 HB2 0.08 -0.03 0.09 -0.04 2.97 3.07 3h9aA1 CYS 172 HB3 -0.01 0.24 0.27 -0.04 2.97 3.43 3h9aA1 ILE 173 H 0.04 0.61 0.23 -0.55 8.25 8.59 3h9aA1 ILE 173 HA -0.50 0.12 0.94 -0.75 4.18 4.00 3h9aA1 ILE 173 HB 0.03 -0.02 0.15 -0.04 1.89 2.02 3h9aA1 ILE 173 HG12 -0.01 -0.04 -0.28 -0.04 1.49 1.12 3h9aA1 ILE 173 HG13 0.05 -0.02 -0.32 -0.04 1.21 0.87 3h9aA1 ILE 173 HG23 -0.19 0.02 -0.22 -0.04 0.93 0.50 3h9aA1 ILE 173 HD13 0.01 0.02 -0.11 -0.04 0.88 0.76 3h9aA1 GLY 174 H 0.16 0.23 -0.08 -0.55 8.43 8.20 3h9aA1 GLY 174 HA2 0.27 -0.04 0.38 -0.51 4.01 4.11 3h9aA1 GLY 174 HA3 0.16 0.13 0.60 -0.51 4.01 4.39 3h9aA1 GLY 175 H 0.11 0.07 0.16 -0.55 8.43 8.23 3h9aA1 GLY 175 HA2 0.08 -0.03 0.35 -0.51 4.01 3.90 3h9aA1 GLY 175 HA3 0.10 0.19 0.52 -0.51 4.01 4.30 3h9aA1 GLY 176 H 0.12 0.27 0.22 -0.55 8.43 8.50 3h9aA1 GLY 176 HA2 0.06 0.24 0.68 -0.51 4.01 4.48 3h9aA1 GLY 176 HA3 0.04 -0.04 0.29 -0.51 4.01 3.80 3h9aA1 TYR 177 H -0.22 0.41 0.27 -0.55 8.29 8.19 3h9aA1 TYR 177 HA 0.00 -0.08 0.51 -0.75 4.56 4.24 3h9aA1 TYR 177 HB2 0.01 0.09 -0.11 -0.04 3.06 3.01 3h9aA1 TYR 177 HB3 0.01 0.09 -0.00 -0.04 2.98 3.04 3h9aA1 TYR 177 HD2 0.02 0.01 -0.36 -0.04 7.15 6.77 3h9aA1 TYR 177 HE2 0.02 0.06 -0.20 -0.04 6.85 6.70 3h9aA1 ASP 178 H 0.12 0.61 0.32 -0.55 8.40 8.91 3h9aA1 ASP 178 HA -0.08 0.30 0.81 -0.75 4.63 4.90 3h9aA1 ASP 178 HB2 0.04 0.09 0.21 -0.04 2.71 3.02 3h9aA1 ASP 178 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 3h9aA1 THR 180 HA 0.23 0.15 0.49 -0.75 4.39 4.51 3h9aA1 THR 180 HB 0.06 -0.09 -0.24 -0.04 4.32 4.00 3h9aA1 THR 180 HG23 0.02 -0.04 -0.21 -0.04 1.22 0.94 3h9aA1 VAL 181 H 0.23 0.56 0.22 -0.55 8.24 8.69 3h9aA1 VAL 181 HA -0.01 0.26 0.96 -0.75 4.13 4.59 3h9aA1 VAL 181 HB -0.40 -0.08 0.15 -0.04 2.12 1.75 3h9aA1 VAL 181 HG13 -0.86 0.01 -0.08 -0.04 0.97 0.01 3h9aA1 VAL 181 HG23 -0.21 0.02 -0.12 -0.04 0.95 0.60 3h9aA1 GLU 182 H 0.04 0.67 0.09 -0.55 8.60 8.84 3h9aA1 GLU 182 HA 0.18 -0.03 0.31 -0.75 4.29 4.00 3h9aA1 GLU 182 HB2 -0.11 0.19 -0.01 -0.04 2.09 2.11 3h9aA1 GLU 182 HB3 0.08 -0.09 0.23 -0.04 1.99 2.18 3h9aA1 GLU 182 HG2 -0.26 0.10 -0.01 -0.04 2.34 2.13 3h9aA1 GLU 182 HG3 -0.06 0.01 0.00 -0.04 2.34 2.26 3h9aA1 GLY 183 H 0.14 0.13 0.18 -0.55 8.43 8.34 3h9aA1 GLY 183 HA2 0.05 0.07 0.41 -0.51 4.01 4.04 3h9aA1 GLY 183 HA3 0.09 -0.02 0.36 -0.51 4.01 3.93 3h9aA1 CYS 184 H 0.14 0.45 -0.63 -0.55 8.50 7.91 3h9aA1 CYS 184 HA 0.14 0.10 1.02 -0.75 4.58 5.08 3h9aA1 CYS 184 HB2 0.28 0.01 -0.13 -0.04 2.97 3.09 3h9aA1 CYS 184 HB3 0.43 0.08 0.13 -0.04 2.97 3.57 3h9aA1 THR 185 H 0.07 0.16 0.16 -0.55 8.28 8.12 3h9aA1 THR 185 HA 0.08 0.25 1.03 -0.75 4.39 4.99 3h9aA1 THR 185 HB -0.00 -0.06 0.08 -0.04 4.32 4.30 3h9aA1 THR 185 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 3h9aA1 VAL 186 H -0.21 0.33 0.24 -0.55 8.24 8.04 3h9aA1 VAL 186 HA -0.20 0.11 0.90 -0.75 4.13 4.18 3h9aA1 VAL 186 HB -1.38 0.04 0.05 -0.04 2.12 0.79 3h9aA1 VAL 186 HG13 -0.39 -0.01 -0.12 -0.04 0.97 0.40 3h9aA1 VAL 186 HG23 -0.41 0.00 -0.15 -0.04 0.95 0.36 3h9aA1 GLU 187 H -0.15 0.13 0.09 -0.55 8.60 8.12 3h9aA1 GLU 187 HA -0.16 0.25 0.73 -0.75 4.29 4.36 3h9aA1 GLU 187 HB2 -0.08 -0.00 0.13 -0.04 2.09 2.09 3h9aA1 GLU 187 HB3 -0.08 0.00 0.06 -0.04 1.99 1.93 3h9aA1 GLU 187 HG2 -0.06 0.01 -0.08 -0.04 2.34 2.17 3h9aA1 GLU 187 HG3 -0.07 -0.02 -0.04 -0.04 2.34 2.18 3h9aA1 LYS 189 HA 0.01 -0.03 0.20 -0.75 4.32 3.74 3h9aA1 LYS 189 HB2 0.00 0.05 0.02 -0.04 1.87 1.91 3h9aA1 LYS 189 HB3 0.04 -0.09 0.09 -0.04 1.79 1.79 3h9aA1 LYS 189 HG2 -0.02 -0.08 -0.18 -0.04 1.46 1.14 3h9aA1 LYS 189 HG3 -0.05 0.14 0.07 -0.04 1.46 1.59 3h9aA1 LYS 189 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3h9aA1 LYS 189 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.55 3h9aA1 LYS 189 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 3h9aA1 LYS 189 HE3 -0.03 0.06 0.06 -0.04 2.99 3.04 3h9aA1 PHE 190 H 0.19 0.02 0.07 -0.55 8.34 8.07 3h9aA1 PHE 190 HA 0.02 0.03 0.37 -0.75 4.62 4.29 3h9aA1 PHE 190 HB2 0.02 -0.08 0.07 -0.04 3.15 3.12 3h9aA1 PHE 190 HB3 0.01 -0.04 0.10 -0.04 3.06 3.09 3h9aA1 PHE 190 HD2 0.03 -0.05 -0.33 -0.04 7.28 6.89 3h9aA1 PHE 190 HE2 0.03 0.06 -0.07 -0.04 7.38 7.36 3h9aA1 PHE 190 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.15 3h9aA1 GLY 191 H -0.44 0.82 0.34 -0.55 8.43 8.60 3h9aA1 GLY 191 HA2 -0.29 -0.01 0.31 -0.51 4.01 3.51 3h9aA1 GLY 191 HA3 -0.12 0.06 0.59 -0.51 4.01 4.03 3h9aA1 THR 192 H -0.05 0.53 -0.23 -0.55 8.28 7.98 3h9aA1 THR 192 HA 0.02 0.02 0.43 -0.75 4.39 4.11 3h9aA1 THR 192 HB -0.03 -0.06 0.01 -0.04 4.32 4.20 3h9aA1 THR 192 HG23 0.02 0.01 -0.14 -0.04 1.22 1.08 3h9aA1 ALA 193 H 0.11 0.16 0.24 -0.55 8.40 8.37 3h9aA1 ALA 193 HA -0.02 0.22 1.14 -0.75 4.34 4.92 3h9aA1 ALA 193 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 3h9aA1 TYR 194 H -0.37 0.53 0.34 -0.55 8.29 8.23 3h9aA1 TYR 194 HA 0.11 0.45 1.02 -0.75 4.56 5.38 3h9aA1 TYR 194 HB2 -0.12 0.03 -0.02 -0.04 3.06 2.92 3h9aA1 TYR 194 HB3 0.30 -0.02 -0.25 -0.04 2.98 2.96 3h9aA1 TYR 194 HD2 -0.04 0.04 -0.37 -0.04 7.15 6.74 3h9aA1 TYR 194 HE2 -0.10 0.03 -0.34 -0.04 6.85 6.40 3h9aA1 PHE 195 H 0.23 0.67 0.33 -0.55 8.34 9.02 3h9aA1 PHE 195 HA -0.06 0.08 1.00 -0.75 4.62 4.89 3h9aA1 PHE 195 HB2 0.01 0.14 0.18 -0.04 3.15 3.44 3h9aA1 PHE 195 HB3 0.00 -0.10 -0.02 -0.04 3.06 2.91 3h9aA1 PHE 195 HD2 -0.01 0.05 -0.18 -0.04 7.28 7.09 3h9aA1 PHE 195 HE2 -0.01 -0.01 -0.28 -0.04 7.38 7.04 3h9aA1 PHE 195 HZ -0.01 0.02 -0.21 -0.04 7.32 7.07 3h9aA1 CYS 196 H 0.06 0.76 0.29 -0.55 8.50 9.06 3h9aA1 CYS 196 HA 0.02 0.10 1.10 -0.75 4.58 5.05 3h9aA1 CYS 196 HB2 -0.15 -0.00 0.25 -0.04 2.97 3.02 3h9aA1 CYS 196 HB3 -0.20 0.09 0.07 -0.04 2.97 2.88 3h9aA1 GLU 197 H 0.09 0.11 0.08 -0.55 8.60 8.33 3h9aA1 GLU 197 HA 0.09 0.06 0.57 -0.75 4.29 4.25 3h9aA1 GLU 197 HB2 0.07 -0.03 0.07 -0.04 2.09 2.17 3h9aA1 GLU 197 HB3 0.06 0.06 0.10 -0.04 1.99 2.17 3h9aA1 GLU 197 HG2 0.09 0.03 -0.01 -0.04 2.34 2.40 3h9aA1 GLU 197 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 3h9aA1 PRO 198 HA 0.10 0.25 0.28 -0.51 4.44 4.56 3h9aA1 PRO 198 HB2 0.05 -0.11 0.09 -0.04 2.28 2.26 3h9aA1 PRO 198 HB3 0.08 0.14 0.21 -0.04 2.02 2.40 3h9aA1 PRO 198 HG2 0.06 -0.07 0.13 -0.04 2.03 2.11 3h9aA1 PRO 198 HG3 0.10 0.16 0.17 -0.04 2.03 2.42 3h9aA1 PRO 198 HD2 0.06 0.00 0.23 -0.04 3.68 3.93 3h9aA1 PRO 198 HD3 0.09 0.11 0.24 -0.04 3.65 4.05 3h9aA1 ARG 199 H 0.02 0.69 0.24 -0.55 8.46 8.85 3h9aA1 ARG 199 HA -0.04 -0.10 0.19 -0.75 4.34 3.64 3h9aA1 ARG 199 HB2 0.01 0.26 -0.06 -0.04 1.90 2.07 3h9aA1 ARG 199 HB3 -0.01 -0.09 0.07 -0.04 1.80 1.73 3h9aA1 ARG 199 HG2 0.02 -0.06 -0.14 -0.04 1.67 1.44 3h9aA1 ARG 199 HG3 0.03 -0.03 -0.35 -0.04 1.67 1.28 3h9aA1 ARG 199 HD2 0.03 -0.05 -0.09 -0.04 3.22 3.06 3h9aA1 ARG 199 HD3 0.03 0.10 -0.20 -0.04 3.22 3.11 3h9aA1 GLU 200 H -0.04 0.49 -0.41 -0.55 8.60 8.09 3h9aA1 GLU 200 HA -0.08 -0.00 0.79 -0.75 4.29 4.24 3h9aA1 GLU 200 HB2 -0.09 0.10 0.10 -0.04 2.09 2.17 3h9aA1 GLU 200 HB3 -0.20 0.00 0.03 -0.04 1.99 1.78 3h9aA1 GLU 200 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.22 3h9aA1 GLU 200 HG3 0.02 0.13 -0.21 -0.04 2.34 2.23 3h9aA1 ASP 201 H -0.15 0.04 0.18 -0.55 8.40 7.92 3h9aA1 ASP 201 HA -0.50 0.26 0.42 -0.75 4.63 4.06 3h9aA1 ASP 201 HB2 -0.26 -0.12 0.08 -0.04 2.71 2.38 3h9aA1 ASP 201 HB3 -1.43 0.02 -0.04 -0.04 2.70 1.21 3h9aA1 HIS 202 H -1.04 0.67 0.50 -0.55 8.41 7.99 3h9aA1 HIS 202 HA -0.02 0.18 0.68 -0.75 4.63 4.71 3h9aA1 HIS 202 HB2 -0.17 0.10 0.14 -0.04 3.26 3.29 3h9aA1 HIS 202 HB3 -0.25 0.01 -0.02 -0.04 3.20 2.90 3h9aA1 HIS 202 HD2 -0.10 -0.00 -0.25 -0.04 6.97 6.57 3h9aA1 HIS 202 HE1 -0.77 -0.10 -0.08 -0.04 7.75 6.76 3h9aA1 GLY 203 H 0.19 0.86 0.40 -0.55 8.43 9.33 3h9aA1 GLY 203 HA2 0.10 0.14 0.46 -0.51 4.01 4.20 3h9aA1 GLY 203 HA3 0.24 -0.13 0.20 -0.51 4.01 3.81 3h9aA1 ALA 204 H 0.13 0.20 0.15 -0.55 8.40 8.33 3h9aA1 ALA 204 HA 0.15 0.36 0.99 -0.75 4.34 5.09 3h9aA1 ALA 204 HB3 0.14 -0.00 -0.18 -0.04 1.41 1.33 3h9aA1 ILE 205 H 0.14 0.69 0.22 -0.55 8.25 8.75 3h9aA1 ILE 205 HA 0.05 0.33 0.68 -0.75 4.18 4.49 3h9aA1 ILE 205 HB 0.05 0.03 -0.07 -0.04 1.89 1.85 3h9aA1 ILE 205 HG12 0.03 -0.16 -0.34 -0.04 1.49 0.99 3h9aA1 ILE 205 HG13 0.03 0.30 -0.14 -0.04 1.21 1.36 3h9aA1 ILE 205 HG23 0.04 -0.04 -0.05 -0.04 0.93 0.85 3h9aA1 ILE 205 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 3h9aA1 ASN 206 H 0.03 0.90 0.10 -0.55 8.53 9.02 3h9aA1 ASN 206 HA 0.12 -0.03 1.01 -0.75 4.76 5.11 3h9aA1 ASN 206 HB2 0.02 0.01 -0.00 -0.04 2.88 2.87 3h9aA1 ASN 206 HB3 0.01 0.28 0.16 -0.04 2.79 3.20 3h9aA1 ASN 206 HD21 0.04 0.32 0.07 -0.04 7.03 7.41 3h9aA1 ASN 206 HD22 -0.01 0.29 -0.10 -0.04 7.74 7.88 3h9aA1 ARG 207 H 0.05 0.19 0.09 -0.55 8.46 8.25 3h9aA1 ARG 207 HA 0.02 0.11 0.85 -0.75 4.34 4.56 3h9aA1 ARG 207 HB2 0.02 0.01 0.06 -0.04 1.90 1.95 3h9aA1 ARG 207 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 3h9aA1 ARG 207 HG2 0.02 0.03 -0.06 -0.04 1.67 1.61 3h9aA1 ARG 207 HG3 0.02 0.01 -0.20 -0.04 1.67 1.46 3h9aA1 ARG 207 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3h9aA1 ARG 207 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3h9aA1 SER 208 H 0.04 0.10 -0.19 -0.55 8.46 7.87 3h9aA1 SER 208 HA 0.02 0.13 0.64 -0.75 4.49 4.52 3h9aA1 SER 208 HB2 0.03 -0.06 0.19 -0.04 3.95 4.06 3h9aA1 SER 208 HB3 0.04 0.06 0.11 -0.04 3.93 4.10 3h9aA1 GLU 209 H 0.02 0.14 0.16 -0.55 8.60 8.37 3h9aA1 GLU 209 HA 0.01 0.17 0.73 -0.75 4.29 4.45 3h9aA1 GLU 209 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 3h9aA1 GLU 209 HB3 0.01 0.02 0.19 -0.04 1.99 2.16 3h9aA1 GLU 209 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 3h9aA1 GLU 209 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 3h9aA1 LYS 210 H 0.02 0.13 -0.18 -0.55 8.42 7.84 3h9aA1 LYS 210 HA 0.01 0.17 0.82 -0.75 4.32 4.56 3h9aA1 LYS 210 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 3h9aA1 LYS 210 HB3 0.01 -0.00 -0.16 -0.04 1.79 1.60 3h9aA1 LYS 210 HG2 0.03 -0.18 0.02 -0.04 1.46 1.29 3h9aA1 LYS 210 HG3 0.03 0.24 -0.17 -0.04 1.46 1.53 3h9aA1 LYS 210 HD2 0.02 0.05 0.00 -0.04 1.69 1.72 3h9aA1 LYS 210 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.59 3h9aA1 LYS 210 HE2 0.04 0.02 0.04 -0.04 2.99 3.05 3h9aA1 LYS 210 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 3h9aA1 GLU 211 H 0.01 0.09 0.14 -0.55 8.60 8.30 3h9aA1 GLU 211 HA -0.00 0.20 0.47 -0.75 4.29 4.21 3h9aA1 GLU 211 HB2 -0.01 0.16 -0.13 -0.04 2.09 2.06 3h9aA1 GLU 211 HB3 -0.00 -0.09 0.07 -0.04 1.99 1.93 3h9aA1 GLU 211 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 3h9aA1 GLU 211 HG3 0.01 0.00 -0.25 -0.04 2.34 2.06 3h9aA1 SER 212 H -0.02 0.60 0.27 -0.55 8.46 8.76 3h9aA1 SER 212 HA 0.07 0.07 0.61 -0.75 4.49 4.48 3h9aA1 SER 212 HB2 0.24 0.23 0.02 -0.04 3.95 4.39 3h9aA1 SER 212 HB3 0.16 -0.13 0.02 -0.04 3.93 3.93 3h9aA1 LYS 213 H 0.09 0.42 0.14 -0.55 8.42 8.52 3h9aA1 LYS 213 HA -0.02 0.40 1.14 -0.75 4.32 5.09 3h9aA1 LYS 213 HB2 0.06 -0.04 -0.18 -0.04 1.87 1.67 3h9aA1 LYS 213 HB3 0.02 0.08 -0.01 -0.04 1.79 1.84 3h9aA1 LYS 213 HG2 0.01 0.05 -0.26 -0.04 1.46 1.21 3h9aA1 LYS 213 HG3 0.04 -0.10 -0.23 -0.04 1.46 1.14 3h9aA1 LYS 213 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.52 3h9aA1 LYS 213 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 3h9aA1 LYS 213 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 3h9aA1 LYS 213 HE3 0.00 0.04 -0.11 -0.04 2.99 2.88 3h9aA1 SER 214 H -0.01 0.63 0.39 -0.55 8.46 8.91 3h9aA1 SER 214 HA 0.06 0.07 0.94 -0.75 4.49 4.81 3h9aA1 SER 214 HB2 0.16 0.06 -0.11 -0.04 3.95 4.02 3h9aA1 SER 214 HB3 0.12 -0.00 -0.23 -0.04 3.93 3.78 3h9aA1 ILE 215 H -0.00 0.71 0.33 -0.55 8.25 8.74 3h9aA1 ILE 215 HA -0.02 0.18 0.98 -0.75 4.18 4.56 3h9aA1 ILE 215 HB -0.09 -0.02 0.13 -0.04 1.89 1.88 3h9aA1 ILE 215 HG12 -0.04 0.08 -0.00 -0.04 1.49 1.49 3h9aA1 ILE 215 HG13 -0.04 -0.09 -0.19 -0.04 1.21 0.85 3h9aA1 ILE 215 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 3h9aA1 ILE 215 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.67 3h9aA1 ASN 216 H -0.04 0.31 0.18 -0.55 8.53 8.43 3h9aA1 ASN 216 HA -0.15 0.26 1.02 -0.75 4.76 5.14 3h9aA1 ASN 216 HB2 -0.00 -0.00 -0.05 -0.04 2.88 2.78 3h9aA1 ASN 216 HB3 -0.09 0.03 -0.12 -0.04 2.79 2.57 3h9aA1 ASN 216 HD21 0.04 -0.02 -0.33 -0.04 7.03 6.68 3h9aA1 ASN 216 HD22 0.02 0.08 -0.22 -0.04 7.74 7.58 3h9aA1 ILE 217 H -0.37 0.75 0.35 -0.55 8.25 8.43 3h9aA1 ILE 217 HA -0.26 0.32 1.09 -0.75 4.18 4.58 3h9aA1 ILE 217 HB -0.27 -0.02 0.07 -0.04 1.89 1.62 3h9aA1 ILE 217 HG12 -0.18 0.01 -0.25 -0.04 1.49 1.03 3h9aA1 ILE 217 HG13 -0.20 -0.03 -0.36 -0.04 1.21 0.57 3h9aA1 ILE 217 HG23 -0.67 -0.01 -0.24 -0.04 0.93 -0.03 3h9aA1 ILE 217 HD13 -0.12 -0.01 -0.19 -0.04 0.88 0.52 3h9aA1 PHE 218 H -0.10 0.64 0.37 -0.55 8.34 8.69 3h9aA1 PHE 218 HA -0.14 0.39 0.97 -0.75 4.62 5.09 3h9aA1 PHE 218 HB2 -0.13 -0.21 0.10 -0.04 3.15 2.86 3h9aA1 PHE 218 HB3 -0.12 0.21 -0.09 -0.04 3.06 3.02 3h9aA1 PHE 218 HD2 -0.05 0.12 -0.08 -0.04 7.28 7.24 3h9aA1 PHE 218 HE2 0.12 0.04 -0.17 -0.04 7.38 7.33 3h9aA1 PHE 218 HZ 0.30 0.02 -0.18 -0.04 7.32 7.42 3h9aA1 PHE 219 H 0.19 0.64 0.17 -0.55 8.34 8.79 3h9aA1 PHE 219 HA 0.13 0.23 0.87 -0.75 4.62 5.09 3h9aA1 PHE 219 HB2 0.14 -0.08 0.17 -0.04 3.15 3.34 3h9aA1 PHE 219 HB3 0.22 0.01 0.07 -0.04 3.06 3.32 3h9aA1 PHE 219 HD2 0.23 0.07 -0.11 -0.04 7.28 7.43 3h9aA1 PHE 219 HE2 0.09 -0.01 -0.17 -0.04 7.38 7.24 3h9aA1 PHE 219 HZ 0.02 -0.00 -0.18 -0.04 7.32 7.11 3h9aA1 PRO 220 HA 0.17 0.35 0.23 -0.51 4.44 4.68 3h9aA1 PRO 220 HB2 0.05 0.14 0.09 -0.04 2.28 2.53 3h9aA1 PRO 220 HB3 0.14 -0.03 0.17 -0.04 2.02 2.26 3h9aA1 PRO 220 HG2 0.04 0.08 -0.06 -0.04 2.03 2.04 3h9aA1 PRO 220 HG3 0.07 -0.04 0.07 -0.04 2.03 2.08 3h9aA1 PRO 220 HD2 0.11 0.03 0.47 -0.04 3.68 4.26 3h9aA1 PRO 220 HD3 0.14 0.05 0.05 -0.04 3.65 3.85 3h9aA1 PRO 221 HA -0.08 -0.04 0.24 -0.51 4.44 4.05 3h9aA1 PRO 221 HB2 -0.12 -0.01 -0.24 -0.04 2.28 1.87 3h9aA1 PRO 221 HB3 -0.15 -0.08 -0.15 -0.04 2.02 1.61 3h9aA1 PRO 221 HG2 -0.09 0.19 -0.05 -0.04 2.03 2.03 3h9aA1 PRO 221 HG3 -0.14 0.08 -0.35 -0.04 2.03 1.59 3h9aA1 PRO 221 HD2 0.01 0.24 0.11 -0.04 3.68 4.00 3h9aA1 PRO 221 HD3 -0.02 -0.04 -0.56 -0.04 3.65 2.98 3h9aA1 ARG 222 H -0.40 0.02 0.10 -0.55 8.46 7.62 3h9aA1 ARG 222 HA -0.36 0.24 0.87 -0.75 4.34 4.34 3h9aA1 ARG 222 HB2 -0.61 0.08 -0.06 -0.04 1.90 1.27 3h9aA1 ARG 222 HB3 -1.41 -0.02 0.04 -0.04 1.80 0.37 3h9aA1 ARG 222 HG2 -1.97 -0.00 -0.29 -0.04 1.67 -0.64 3h9aA1 ARG 222 HG3 -0.71 -0.03 -0.04 -0.04 1.67 0.85 3h9aA1 ARG 222 HD2 -0.64 -0.06 -0.08 -0.04 3.22 2.40 3h9aA1 ARG 222 HD3 -0.83 0.06 -0.12 -0.04 3.22 2.28 3h9aA1 TYR 223 H -0.33 -0.02 0.05 -0.55 8.29 7.44 3h9aA1 TYR 223 HA -0.23 0.25 0.76 -0.75 4.56 4.58 3h9aA1 TYR 223 HB2 -0.58 -0.00 -0.00 -0.04 3.06 2.43 3h9aA1 TYR 223 HB3 -0.34 0.03 -0.05 -0.04 2.98 2.58 3h9aA1 TYR 223 HD2 -0.18 -0.01 -0.06 -0.04 7.15 6.86 3h9aA1 TYR 223 HE2 -0.21 0.04 -0.10 -0.04 6.85 6.53 3h9aA1 ASN 224 H -0.26 0.04 -0.12 -0.55 8.53 7.64 3h9aA1 ASN 224 HA -0.17 0.20 0.80 -0.75 4.76 4.83 3h9aA1 ASN 224 HB2 -0.35 0.00 0.10 -0.04 2.88 2.59 3h9aA1 ASN 224 HB3 -0.38 0.03 0.06 -0.04 2.79 2.46 3h9aA1 ASN 224 HD21 -1.81 0.07 -0.14 -0.04 7.03 5.10 3h9aA1 ASN 224 HD22 -0.85 -0.03 -0.07 -0.04 7.74 6.74 3h9aA1 ARG 225 H -0.13 0.26 -0.48 -0.55 8.46 7.56 3h9aA1 ARG 225 HA -0.11 0.20 0.23 -0.75 4.34 3.90 3h9aA1 ARG 225 HB2 -0.09 -0.00 -0.07 -0.04 1.90 1.70 3h9aA1 ARG 225 HB3 -0.07 -0.00 -0.04 -0.04 1.80 1.65 3h9aA1 ARG 225 HG2 -0.11 0.14 -0.25 -0.04 1.67 1.41 3h9aA1 ARG 225 HG3 -0.16 -0.05 -0.51 -0.04 1.67 0.91 3h9aA1 ARG 225 HD2 -0.10 -0.04 -0.07 -0.04 3.22 2.97 3h9aA1 ARG 225 HD3 -0.07 -0.06 -0.06 -0.04 3.22 2.99