============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 14 0.840 24.670 18.384 122.926 -99.200 -91.000 PHE 23 1.000 24.277 0.170 122.660 -99.200 -91.000 PHE 28 1.000 21.218 -4.344 125.023 -99.200 -91.000 PHE 31 1.000 22.255 0.481 136.358 -99.200 -91.000 PHE 70 1.000 27.734 3.623 136.061 -99.200 -91.000 HIS 77 0.900 17.739 -2.869 136.886 -99.200 -91.000 PHE 85 1.000 36.608 5.270 129.891 -99.200 -91.000 PHE 93 1.000 46.559 23.287 129.215 -99.200 -91.000 PHE 103 1.000 51.480 13.216 131.182 -99.200 -91.000 TRP 107 1.040 47.302 7.371 133.343 -99.200 -91.000 TRP6 107 1.020 47.159 6.781 135.632 -99.200 -91.000 TRP 112 1.040 42.683 5.142 137.696 -99.200 -91.000 TRP6 112 1.020 43.881 3.216 138.394 -99.200 -91.000 PHE 115 1.000 43.781 -1.452 134.676 -99.200 -91.000 HIS 128 0.900 26.274 -12.091 133.828 -99.200 -91.000 PHE 134 1.000 31.249 -2.338 121.485 -99.200 -91.000 PHE 135 1.000 38.077 0.303 126.604 -99.200 -91.000 PHE 148 1.000 45.787 18.263 120.650 -99.200 -91.000 PHE 151 1.000 42.283 14.019 124.109 -99.200 -91.000 PHE 156 1.000 49.706 7.675 120.673 -99.200 -91.000 HIS 175 0.900 33.098 -6.737 118.941 -99.200 -91.000 HIS 178 0.900 40.724 2.883 120.443 -99.200 -91.000 TYR 192 0.840 30.889 3.281 120.720 -99.200 -91.000 TRP 193 1.040 22.137 -1.423 116.762 -99.200 -91.000 TRP6 193 1.020 21.702 -2.527 118.820 -99.200 -91.000 TYR 196 0.840 24.627 -5.761 121.082 -99.200 -91.000 TRP 203 1.040 32.615 -10.125 117.578 -99.200 -91.000 TRP6 203 1.020 33.264 -11.276 119.550 -99.200 -91.000 PHE 205 1.000 41.430 -3.134 119.206 -99.200 -91.000 TYR 212 0.840 34.426 11.351 104.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h7aA1 PRO 3 HA -0.06 0.06 0.28 -0.51 4.44 4.20 3h7aA1 PRO 3 HB2 -0.02 -0.29 0.10 -0.04 2.28 2.03 3h7aA1 PRO 3 HB3 -0.01 0.05 0.12 -0.04 2.02 2.15 3h7aA1 PRO 3 HG2 -0.01 -0.03 0.00 -0.04 2.03 1.95 3h7aA1 PRO 3 HG3 0.00 -0.02 0.03 -0.04 2.03 2.00 3h7aA1 PRO 3 HD2 -0.01 -0.04 0.05 -0.04 3.68 3.63 3h7aA1 PRO 3 HD3 -0.01 0.02 0.06 -0.04 3.65 3.68 3h7aA1 ARG 4 H -0.13 0.46 0.24 -0.55 8.46 8.48 3h7aA1 ARG 4 HA -0.13 0.17 0.69 -0.75 4.34 4.31 3h7aA1 ARG 4 HB2 -0.49 -0.04 -0.07 -0.04 1.90 1.26 3h7aA1 ARG 4 HB3 -0.44 -0.01 -0.01 -0.04 1.80 1.31 3h7aA1 ARG 4 HG2 -0.33 0.00 -0.21 -0.04 1.67 1.10 3h7aA1 ARG 4 HG3 -1.10 -0.05 -0.37 -0.04 1.67 0.11 3h7aA1 ARG 4 HD2 -0.72 -0.06 -0.08 -0.04 3.22 2.33 3h7aA1 ARG 4 HD3 -0.20 -0.02 -0.02 -0.04 3.22 2.94 3h7aA1 ASN 5 H -0.03 0.02 -0.03 -0.55 8.53 7.95 3h7aA1 ASN 5 HA 0.02 -0.02 0.31 -0.75 4.76 4.31 3h7aA1 ASN 5 HB2 -0.01 0.14 0.16 -0.04 2.88 3.13 3h7aA1 ASN 5 HB3 -0.01 -0.02 0.18 -0.04 2.79 2.90 3h7aA1 ASN 5 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.86 3h7aA1 ASN 5 HD22 -0.01 0.06 -0.15 -0.04 7.74 7.59 3h7aA1 ALA 6 H 0.06 0.13 0.02 -0.55 8.40 8.06 3h7aA1 ALA 6 HA 0.04 0.21 0.63 -0.75 4.34 4.47 3h7aA1 ALA 6 HB3 0.18 0.03 -0.16 -0.04 1.41 1.42 3h7aA1 THR 7 H 0.02 0.69 0.05 -0.55 8.28 8.50 3h7aA1 THR 7 HA 0.12 0.32 1.10 -0.75 4.39 5.18 3h7aA1 THR 7 HB -0.09 -0.11 -0.02 -0.04 4.32 4.06 3h7aA1 THR 7 HG23 0.02 0.00 -0.11 -0.04 1.22 1.08 3h7aA1 VAL 8 H 0.01 0.54 0.26 -0.55 8.24 8.50 3h7aA1 VAL 8 HA -0.30 0.25 1.01 -0.75 4.13 4.34 3h7aA1 VAL 8 HB -0.21 -0.07 -0.03 -0.04 2.12 1.77 3h7aA1 VAL 8 HG13 -0.72 -0.02 -0.26 -0.04 0.97 -0.08 3h7aA1 VAL 8 HG23 -0.77 0.01 -0.20 -0.04 0.95 -0.06 3h7aA1 ALA 9 H -0.19 0.68 0.34 -0.55 8.40 8.68 3h7aA1 ALA 9 HA 0.10 0.22 1.00 -0.75 4.34 4.90 3h7aA1 ALA 9 HB3 0.07 -0.01 0.11 -0.04 1.41 1.53 3h7aA1 VAL 10 H 0.13 0.81 0.31 -0.55 8.24 8.94 3h7aA1 VAL 10 HA -0.11 0.29 1.06 -0.75 4.13 4.61 3h7aA1 VAL 10 HB -0.01 -0.10 0.15 -0.04 2.12 2.13 3h7aA1 VAL 10 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 3h7aA1 VAL 10 HG23 -0.10 0.02 -0.24 -0.04 0.95 0.59 3h7aA1 ILE 11 H -0.11 0.69 0.15 -0.55 8.25 8.43 3h7aA1 ILE 11 HA -0.29 0.03 0.76 -0.75 4.18 3.93 3h7aA1 ILE 11 HB -0.04 0.02 0.21 -0.04 1.89 2.03 3h7aA1 ILE 11 HG12 -0.38 -0.02 -0.09 -0.04 1.49 0.95 3h7aA1 ILE 11 HG13 -0.04 -0.02 -0.28 -0.04 1.21 0.83 3h7aA1 ILE 11 HG23 -0.14 -0.02 -0.11 -0.04 0.93 0.63 3h7aA1 ILE 11 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 3h7aA1 GLY 12 H -0.19 0.42 0.28 -0.55 8.43 8.40 3h7aA1 GLY 12 HA2 -0.15 -0.12 0.45 -0.51 4.01 3.68 3h7aA1 GLY 12 HA3 -0.21 0.36 0.85 -0.51 4.01 4.51 3h7aA1 ALA 13 H -0.09 0.65 0.31 -0.55 8.40 8.73 3h7aA1 ALA 13 HA -0.05 0.09 0.74 -0.75 4.34 4.36 3h7aA1 ALA 13 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.35 3h7aA1 GLY 14 H -0.07 0.06 -0.22 -0.55 8.43 7.65 3h7aA1 GLY 14 HA2 -0.07 0.19 0.42 -0.51 4.01 4.03 3h7aA1 GLY 14 HA3 -0.06 -0.07 0.30 -0.51 4.01 3.67 3h7aA1 ASP 15 H -0.05 0.06 -0.22 -0.55 8.40 7.64 3h7aA1 ASP 15 HA -0.10 0.31 0.92 -0.75 4.63 5.01 3h7aA1 ASP 15 HB2 0.05 -0.06 0.21 -0.04 2.71 2.88 3h7aA1 ASP 15 HB3 -0.01 0.08 0.05 -0.04 2.70 2.78 3h7aA1 TYR 16 H 0.16 0.20 0.16 -0.55 8.29 8.26 3h7aA1 TYR 16 HA -0.00 0.16 0.48 -0.75 4.56 4.45 3h7aA1 TYR 16 HB2 -0.00 -0.01 0.16 -0.04 3.06 3.17 3h7aA1 TYR 16 HB3 -0.00 0.03 0.05 -0.04 2.98 3.02 3h7aA1 TYR 16 HD2 -0.01 -0.03 0.07 -0.04 7.15 7.15 3h7aA1 TYR 16 HE2 -0.01 0.03 0.02 -0.04 6.85 6.85 3h7aA1 ILE 17 H 0.11 0.08 -0.07 -0.55 8.25 7.83 3h7aA1 ILE 17 HA 0.08 0.09 0.47 -0.75 4.18 4.06 3h7aA1 ILE 17 HB 0.06 -0.06 0.09 -0.04 1.89 1.94 3h7aA1 ILE 17 HG12 0.05 0.04 0.07 -0.04 1.49 1.60 3h7aA1 ILE 17 HG13 0.07 -0.07 0.06 -0.04 1.21 1.22 3h7aA1 ILE 17 HG23 0.09 0.04 -0.14 -0.04 0.93 0.87 3h7aA1 ILE 17 HD13 0.03 0.03 0.01 -0.04 0.88 0.91 3h7aA1 GLY 18 H 0.02 -0.03 -0.27 -0.55 8.43 7.61 3h7aA1 GLY 18 HA2 0.01 0.11 0.34 -0.51 4.01 3.96 3h7aA1 GLY 18 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 3h7aA1 ALA 19 H -0.01 0.52 -0.20 -0.55 8.40 8.16 3h7aA1 ALA 19 HA -0.01 0.04 0.43 -0.75 4.34 4.05 3h7aA1 ALA 19 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 3h7aA1 GLU 20 H 0.06 0.44 -0.28 -0.55 8.60 8.28 3h7aA1 GLU 20 HA 0.04 0.01 0.32 -0.75 4.29 3.91 3h7aA1 GLU 20 HB2 0.08 0.12 -0.00 -0.04 2.09 2.24 3h7aA1 GLU 20 HB3 0.06 -0.04 -0.16 -0.04 1.99 1.81 3h7aA1 GLU 20 HG2 0.09 0.20 0.02 -0.04 2.34 2.62 3h7aA1 GLU 20 HG3 0.06 -0.25 -0.23 -0.04 2.34 1.88 3h7aA1 ILE 21 H 0.09 0.53 -0.14 -0.55 8.25 8.17 3h7aA1 ILE 21 HA 0.24 0.03 0.50 -0.75 4.18 4.20 3h7aA1 ILE 21 HB 0.07 0.10 0.09 -0.04 1.89 2.11 3h7aA1 ILE 21 HG12 0.37 -0.01 -0.08 -0.04 1.49 1.73 3h7aA1 ILE 21 HG13 0.18 0.06 -0.01 -0.04 1.21 1.40 3h7aA1 ILE 21 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 3h7aA1 ILE 21 HD13 0.15 -0.03 -0.19 -0.04 0.88 0.77 3h7aA1 ALA 22 H 0.05 0.53 -0.15 -0.55 8.40 8.29 3h7aA1 ALA 22 HA 0.06 0.03 0.37 -0.75 4.34 4.06 3h7aA1 ALA 22 HB3 0.01 0.03 0.06 -0.04 1.41 1.48 3h7aA1 LYS 23 H 0.03 0.57 -0.06 -0.55 8.42 8.41 3h7aA1 LYS 23 HA 0.00 0.00 0.34 -0.75 4.32 3.91 3h7aA1 LYS 23 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 3h7aA1 LYS 23 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 3h7aA1 LYS 23 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 3h7aA1 LYS 23 HG3 0.00 0.07 0.01 -0.04 1.46 1.50 3h7aA1 LYS 23 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 3h7aA1 LYS 23 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 3h7aA1 LYS 23 HE2 0.01 0.01 -0.17 -0.04 2.99 2.80 3h7aA1 LYS 23 HE3 0.03 -0.05 -0.16 -0.04 2.99 2.76 3h7aA1 LYS 24 H 0.03 0.54 -0.25 -0.55 8.42 8.18 3h7aA1 LYS 24 HA -0.17 0.03 0.35 -0.75 4.32 3.77 3h7aA1 LYS 24 HB2 -0.06 -0.05 0.06 -0.04 1.87 1.78 3h7aA1 LYS 24 HB3 0.01 0.07 0.15 -0.04 1.79 1.97 3h7aA1 LYS 24 HG2 -0.20 0.04 -0.17 -0.04 1.46 1.09 3h7aA1 LYS 24 HG3 -0.71 0.04 -0.35 -0.04 1.46 0.40 3h7aA1 LYS 24 HD2 -0.47 -0.00 0.01 -0.04 1.69 1.19 3h7aA1 LYS 24 HD3 -0.23 -0.06 -0.06 -0.04 1.68 1.29 3h7aA1 LYS 24 HE2 -0.28 -0.03 -0.08 -0.04 2.99 2.56 3h7aA1 LYS 24 HE3 -1.38 0.04 -0.09 -0.04 2.99 1.53 3h7aA1 PHE 25 H 0.26 0.56 -0.03 -0.55 8.34 8.58 3h7aA1 PHE 25 HA -0.06 0.09 0.44 -0.75 4.62 4.33 3h7aA1 PHE 25 HB2 -0.05 0.04 0.02 -0.04 3.15 3.11 3h7aA1 PHE 25 HB3 -0.08 -0.02 -0.07 -0.04 3.06 2.85 3h7aA1 PHE 25 HD2 -0.27 0.15 -0.02 -0.04 7.28 7.10 3h7aA1 PHE 25 HE2 -0.07 -0.00 -0.10 -0.04 7.38 7.16 3h7aA1 PHE 25 HZ 0.31 0.06 -0.29 -0.04 7.32 7.36 3h7aA1 ALA 26 H 0.09 0.43 -0.22 -0.55 8.40 8.16 3h7aA1 ALA 26 HA 0.09 0.31 0.62 -0.75 4.34 4.61 3h7aA1 ALA 26 HB3 0.02 -0.03 0.08 -0.04 1.41 1.44 3h7aA1 ALA 27 H -0.06 0.52 -0.05 -0.55 8.40 8.26 3h7aA1 ALA 27 HA -0.07 0.05 0.44 -0.75 4.34 4.01 3h7aA1 ALA 27 HB3 -0.14 0.00 0.11 -0.04 1.41 1.34 3h7aA1 GLU 28 H -0.20 0.26 -0.42 -0.55 8.60 7.69 3h7aA1 GLU 28 HA -0.20 0.11 0.66 -0.75 4.29 4.12 3h7aA1 GLU 28 HB2 -0.23 0.03 0.05 -0.04 2.09 1.90 3h7aA1 GLU 28 HB3 -0.23 -0.02 0.12 -0.04 1.99 1.81 3h7aA1 GLU 28 HG2 -0.83 0.17 -0.00 -0.04 2.34 1.63 3h7aA1 GLU 28 HG3 -2.60 -0.07 -0.05 -0.04 2.34 -0.42 3h7aA1 GLY 29 H -0.04 0.47 -0.48 -0.55 8.43 7.84 3h7aA1 GLY 29 HA2 -0.05 0.06 0.27 -0.51 4.01 3.79 3h7aA1 GLY 29 HA3 -0.12 0.07 0.37 -0.51 4.01 3.82 3h7aA1 PHE 30 H 0.19 0.42 -0.03 -0.55 8.34 8.37 3h7aA1 PHE 30 HA 0.04 0.06 0.72 -0.75 4.62 4.69 3h7aA1 PHE 30 HB2 0.11 0.05 -0.18 -0.04 3.15 3.09 3h7aA1 PHE 30 HB3 0.04 -0.04 -0.27 -0.04 3.06 2.76 3h7aA1 PHE 30 HD2 0.09 0.07 -0.22 -0.04 7.28 7.18 3h7aA1 PHE 30 HE2 0.15 0.01 -0.12 -0.04 7.38 7.38 3h7aA1 PHE 30 HZ -0.01 0.04 -0.11 -0.04 7.32 7.20 3h7aA1 THR 31 H 0.19 0.57 0.29 -0.55 8.28 8.78 3h7aA1 THR 31 HA 0.06 0.19 0.80 -0.75 4.39 4.69 3h7aA1 THR 31 HB 0.14 0.02 0.05 -0.04 4.32 4.49 3h7aA1 THR 31 HG23 -0.17 -0.03 -0.26 -0.04 1.22 0.72 3h7aA1 VAL 32 H 0.03 0.60 0.23 -0.55 8.24 8.55 3h7aA1 VAL 32 HA 0.05 0.15 0.72 -0.75 4.13 4.30 3h7aA1 VAL 32 HB 0.01 0.02 0.19 -0.04 2.12 2.30 3h7aA1 VAL 32 HG13 0.01 -0.05 -0.20 -0.04 0.97 0.69 3h7aA1 VAL 32 HG23 0.08 0.07 -0.11 -0.04 0.95 0.95 3h7aA1 PHE 33 H 0.16 0.78 0.41 -0.55 8.34 9.13 3h7aA1 PHE 33 HA -0.13 0.26 0.99 -0.75 4.62 4.99 3h7aA1 PHE 33 HB2 -0.25 0.02 0.15 -0.04 3.15 3.03 3h7aA1 PHE 33 HB3 -0.63 -0.07 0.01 -0.04 3.06 2.33 3h7aA1 PHE 33 HD2 -0.45 -0.01 -0.24 -0.04 7.28 6.54 3h7aA1 PHE 33 HE2 -0.36 -0.00 -0.16 -0.04 7.38 6.82 3h7aA1 PHE 33 HZ -0.13 0.04 -0.12 -0.04 7.32 7.07 3h7aA1 ALA 34 H -0.03 0.74 0.30 -0.55 8.40 8.87 3h7aA1 ALA 34 HA 0.15 0.19 0.98 -0.75 4.34 4.90 3h7aA1 ALA 34 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.35 3h7aA1 GLY 35 H 0.01 0.64 0.42 -0.55 8.43 8.96 3h7aA1 GLY 35 HA2 0.05 0.40 1.08 -0.51 4.01 5.02 3h7aA1 GLY 35 HA3 -0.42 0.01 0.31 -0.51 4.01 3.40 3h7aA1 ARG 36 H -0.05 0.58 0.29 -0.55 8.46 8.73 3h7aA1 ARG 36 HA -0.09 0.03 0.47 -0.75 4.34 4.00 3h7aA1 ARG 36 HB2 -0.06 -0.07 0.14 -0.04 1.90 1.88 3h7aA1 ARG 36 HB3 -0.06 -0.01 -0.13 -0.04 1.80 1.55 3h7aA1 ARG 36 HG2 -0.03 0.04 -0.26 -0.04 1.67 1.38 3h7aA1 ARG 36 HG3 -0.03 -0.08 -0.57 -0.04 1.67 0.94 3h7aA1 ARG 36 HD2 -0.05 0.08 -0.28 -0.04 3.22 2.92 3h7aA1 ARG 36 HD3 -0.04 -0.01 -0.23 -0.04 3.22 2.89 3h7aA1 ARG 37 H -0.04 0.11 0.17 -0.55 8.46 8.14 3h7aA1 ARG 37 HA -0.02 0.17 0.34 -0.75 4.34 4.07 3h7aA1 ARG 37 HB2 -0.02 -0.00 0.20 -0.04 1.90 2.04 3h7aA1 ARG 37 HB3 -0.01 -0.01 0.14 -0.04 1.80 1.87 3h7aA1 ARG 37 HG2 0.00 0.04 -0.04 -0.04 1.67 1.62 3h7aA1 ARG 37 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 3h7aA1 ARG 37 HD2 0.01 -0.01 0.03 -0.04 3.22 3.22 3h7aA1 ARG 37 HD3 0.00 -0.05 0.10 -0.04 3.22 3.23 3h7aA1 ASN 38 H -0.02 0.12 -0.02 -0.55 8.53 8.06 3h7aA1 ASN 38 HA -0.01 0.22 1.00 -0.75 4.76 5.22 3h7aA1 ASN 38 HB2 -0.01 0.08 0.08 -0.04 2.88 2.99 3h7aA1 ASN 38 HB3 -0.02 0.01 0.19 -0.04 2.79 2.93 3h7aA1 ASN 38 HD21 -0.01 0.07 -0.03 -0.04 7.03 7.02 3h7aA1 ASN 38 HD22 -0.01 0.05 0.02 -0.04 7.74 7.75 3h7aA1 GLY 39 H -0.00 0.26 0.04 -0.55 8.43 8.17 3h7aA1 GLY 39 HA2 -0.01 0.10 0.13 -0.51 4.01 3.72 3h7aA1 GLY 39 HA3 0.00 0.08 -0.05 -0.51 4.01 3.53 3h7aA1 GLU 40 H -0.01 0.06 -0.35 -0.55 8.60 7.75 3h7aA1 GLU 40 HA -0.02 0.17 0.55 -0.75 4.29 4.24 3h7aA1 GLU 40 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 3h7aA1 GLU 40 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 3h7aA1 GLU 40 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 3h7aA1 GLU 40 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3h7aA1 LYS 41 H -0.02 0.32 -0.25 -0.55 8.42 7.91 3h7aA1 LYS 41 HA -0.03 0.14 0.60 -0.75 4.32 4.28 3h7aA1 LYS 41 HB2 -0.03 0.15 0.12 -0.04 1.87 2.06 3h7aA1 LYS 41 HB3 -0.04 0.02 0.10 -0.04 1.79 1.83 3h7aA1 LYS 41 HG2 -0.03 0.05 0.04 -0.04 1.46 1.48 3h7aA1 LYS 41 HG3 -0.02 -0.08 -0.01 -0.04 1.46 1.30 3h7aA1 LYS 41 HD2 -0.03 -0.07 0.06 -0.04 1.69 1.62 3h7aA1 LYS 41 HD3 -0.03 0.03 0.05 -0.04 1.68 1.69 3h7aA1 LYS 41 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 3h7aA1 LYS 41 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3h7aA1 LEU 42 H -0.03 0.25 -0.54 -0.55 8.37 7.51 3h7aA1 LEU 42 HA -0.04 0.12 0.62 -0.75 4.35 4.29 3h7aA1 LEU 42 HB2 -0.03 0.26 0.01 -0.04 1.64 1.84 3h7aA1 LEU 42 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 3h7aA1 LEU 42 HG -0.03 -0.09 -0.18 -0.04 1.64 1.30 3h7aA1 LEU 42 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3h7aA1 LEU 42 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 3h7aA1 ALA 43 H -0.03 0.32 -0.45 -0.55 8.40 7.70 3h7aA1 ALA 43 HA -0.03 0.02 0.29 -0.75 4.34 3.86 3h7aA1 ALA 43 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 3h7aA1 PRO 44 HA -0.02 0.08 0.50 -0.51 4.44 4.49 3h7aA1 PRO 44 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.22 3h7aA1 PRO 44 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 3h7aA1 PRO 44 HG2 -0.03 0.07 0.04 -0.04 2.03 2.06 3h7aA1 PRO 44 HG3 -0.02 0.04 0.04 -0.04 2.03 2.04 3h7aA1 PRO 44 HD2 -0.03 0.28 -0.27 -0.04 3.68 3.61 3h7aA1 PRO 44 HD3 -0.03 0.12 0.04 -0.04 3.65 3.74 3h7aA1 LEU 45 H -0.04 0.22 -0.27 -0.55 8.37 7.74 3h7aA1 LEU 45 HA -0.02 0.02 0.41 -0.75 4.35 4.00 3h7aA1 LEU 45 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.61 3h7aA1 LEU 45 HB3 -0.04 0.15 0.11 -0.04 1.64 1.82 3h7aA1 LEU 45 HG -0.02 0.02 -0.23 -0.04 1.64 1.37 3h7aA1 LEU 45 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.90 3h7aA1 LEU 45 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.81 3h7aA1 VAL 46 H -0.04 0.58 -0.09 -0.55 8.24 8.14 3h7aA1 VAL 46 HA -0.04 0.02 0.36 -0.75 4.13 3.72 3h7aA1 VAL 46 HB -0.04 0.09 0.11 -0.04 2.12 2.24 3h7aA1 VAL 46 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.80 3h7aA1 VAL 46 HG23 -0.06 0.02 -0.11 -0.04 0.95 0.75 3h7aA1 ALA 47 H -0.03 0.53 -0.16 -0.55 8.40 8.20 3h7aA1 ALA 47 HA -0.02 0.03 0.34 -0.75 4.34 3.93 3h7aA1 ALA 47 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3h7aA1 GLU 48 H -0.02 0.55 -0.12 -0.55 8.60 8.46 3h7aA1 GLU 48 HA -0.01 0.02 0.48 -0.75 4.29 4.03 3h7aA1 GLU 48 HB2 -0.01 0.07 0.12 -0.04 2.09 2.22 3h7aA1 GLU 48 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 3h7aA1 GLU 48 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 3h7aA1 GLU 48 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3h7aA1 ILE 49 H -0.02 0.63 -0.07 -0.55 8.25 8.24 3h7aA1 ILE 49 HA -0.02 0.01 0.37 -0.75 4.18 3.78 3h7aA1 ILE 49 HB -0.03 0.10 0.07 -0.04 1.89 1.99 3h7aA1 ILE 49 HG12 -0.01 -0.05 -0.03 -0.04 1.49 1.36 3h7aA1 ILE 49 HG13 -0.02 0.05 0.02 -0.04 1.21 1.22 3h7aA1 ILE 49 HG23 -0.02 0.02 -0.32 -0.04 0.93 0.58 3h7aA1 ILE 49 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.57 3h7aA1 GLU 50 H -0.02 0.61 -0.13 -0.55 8.60 8.51 3h7aA1 GLU 50 HA -0.02 0.27 0.42 -0.75 4.29 4.21 3h7aA1 GLU 50 HB2 -0.02 0.05 0.10 -0.04 2.09 2.17 3h7aA1 GLU 50 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 3h7aA1 GLU 50 HG2 -0.03 0.17 0.09 -0.04 2.34 2.52 3h7aA1 GLU 50 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 3h7aA1 ALA 51 H -0.02 0.48 -0.16 -0.55 8.40 8.16 3h7aA1 ALA 51 HA -0.01 0.03 0.60 -0.75 4.34 4.21 3h7aA1 ALA 51 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 3h7aA1 ALA 52 H -0.02 0.39 -0.22 -0.55 8.40 8.01 3h7aA1 ALA 52 HA -0.02 0.03 0.51 -0.75 4.34 4.11 3h7aA1 ALA 52 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 3h7aA1 GLY 53 H -0.02 0.27 -0.69 -0.55 8.43 7.44 3h7aA1 GLY 53 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 3h7aA1 GLY 53 HA3 -0.02 0.08 0.68 -0.51 4.01 4.24 3h7aA1 GLY 54 H -0.02 0.42 -0.07 -0.55 8.43 8.21 3h7aA1 GLY 54 HA2 -0.01 0.18 0.51 -0.51 4.01 4.18 3h7aA1 GLY 54 HA3 -0.01 -0.07 0.13 -0.51 4.01 3.54 3h7aA1 ARG 55 H 0.01 0.30 0.16 -0.55 8.46 8.38 3h7aA1 ARG 55 HA -0.02 0.16 0.91 -0.75 4.34 4.63 3h7aA1 ARG 55 HB2 0.02 0.03 0.09 -0.04 1.90 2.00 3h7aA1 ARG 55 HB3 -0.00 -0.04 0.00 -0.04 1.80 1.72 3h7aA1 ARG 55 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.57 3h7aA1 ARG 55 HG3 0.01 0.05 -0.33 -0.04 1.67 1.36 3h7aA1 ARG 55 HD2 0.03 0.04 -0.11 -0.04 3.22 3.13 3h7aA1 ARG 55 HD3 0.06 -0.05 -0.04 -0.04 3.22 3.15 3h7aA1 ILE 56 H -0.08 0.28 0.14 -0.55 8.25 8.04 3h7aA1 ILE 56 HA -0.12 0.26 0.76 -0.75 4.18 4.32 3h7aA1 ILE 56 HB -0.04 0.07 -0.16 -0.04 1.89 1.72 3h7aA1 ILE 56 HG12 -0.12 -0.08 -0.43 -0.04 1.49 0.83 3h7aA1 ILE 56 HG13 -0.09 0.12 -0.06 -0.04 1.21 1.14 3h7aA1 ILE 56 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.71 3h7aA1 ILE 56 HD13 -0.04 -0.04 -0.19 -0.04 0.88 0.58 3h7aA1 VAL 57 H -0.42 0.81 0.37 -0.55 8.24 8.45 3h7aA1 VAL 57 HA -0.31 0.12 0.91 -0.75 4.13 4.09 3h7aA1 VAL 57 HB -1.94 -0.00 0.12 -0.04 2.12 0.26 3h7aA1 VAL 57 HG13 -0.51 -0.01 -0.13 -0.04 0.97 0.28 3h7aA1 VAL 57 HG23 -0.49 0.01 -0.13 -0.04 0.95 0.30 3h7aA1 ALA 58 H -0.17 0.19 0.13 -0.55 8.40 8.01 3h7aA1 ALA 58 HA -0.05 0.24 0.91 -0.75 4.34 4.68 3h7aA1 ALA 58 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.32 3h7aA1 ARG 59 H 0.11 0.63 0.39 -0.55 8.46 9.03 3h7aA1 ARG 59 HA 0.04 0.13 0.88 -0.75 4.34 4.64 3h7aA1 ARG 59 HB2 0.47 -0.01 -0.03 -0.04 1.90 2.28 3h7aA1 ARG 59 HB3 0.23 0.11 -0.02 -0.04 1.80 2.08 3h7aA1 ARG 59 HG2 0.05 0.01 -0.01 -0.04 1.67 1.68 3h7aA1 ARG 59 HG3 -0.03 0.00 -0.49 -0.04 1.67 1.11 3h7aA1 ARG 59 HD2 0.09 0.04 -0.09 -0.04 3.22 3.22 3h7aA1 ARG 59 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.02 3h7aA1 SER 60 H 0.04 0.15 0.17 -0.55 8.46 8.28 3h7aA1 SER 60 HA 0.01 0.15 0.78 -0.75 4.49 4.67 3h7aA1 SER 60 HB2 0.03 0.04 0.18 -0.04 3.95 4.16 3h7aA1 SER 60 HB3 0.01 0.18 0.16 -0.04 3.93 4.24 3h7aA1 LEU 61 H -0.03 0.56 0.13 -0.55 8.37 8.49 3h7aA1 LEU 61 HA -0.01 0.11 0.62 -0.75 4.35 4.32 3h7aA1 LEU 61 HB2 -0.14 0.17 -0.32 -0.04 1.64 1.31 3h7aA1 LEU 61 HB3 -0.21 -0.14 -0.12 -0.04 1.64 1.13 3h7aA1 LEU 61 HG -0.18 -0.14 -0.51 -0.04 1.64 0.77 3h7aA1 LEU 61 HD13 -0.06 0.01 -0.29 -0.04 0.93 0.55 3h7aA1 LEU 61 HD23 -0.86 0.01 -0.14 -0.04 0.89 -0.15 3h7aA1 ASP 62 H 0.00 0.24 0.03 -0.55 8.40 8.13 3h7aA1 ASP 62 HA -0.01 0.12 0.91 -0.75 4.63 4.89 3h7aA1 ASP 62 HB2 0.02 0.08 0.07 -0.04 2.71 2.84 3h7aA1 ASP 62 HB3 0.03 0.02 0.20 -0.04 2.70 2.91 3h7aA1 ALA 63 H -0.01 0.21 0.02 -0.55 8.40 8.07 3h7aA1 ALA 63 HA -0.02 0.10 0.06 -0.75 4.34 3.73 3h7aA1 ALA 63 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 3h7aA1 ARG 64 H 0.07 -0.01 -0.32 -0.55 8.46 7.66 3h7aA1 ARG 64 HA 0.25 0.24 0.44 -0.75 4.34 4.52 3h7aA1 ARG 64 HB2 0.10 -0.04 -0.05 -0.04 1.90 1.87 3h7aA1 ARG 64 HB3 0.14 0.01 -0.01 -0.04 1.80 1.89 3h7aA1 ARG 64 HG2 0.12 0.01 -0.40 -0.04 1.67 1.36 3h7aA1 ARG 64 HG3 0.09 -0.08 -0.06 -0.04 1.67 1.57 3h7aA1 ARG 64 HD2 0.08 0.01 -0.03 -0.04 3.22 3.24 3h7aA1 ARG 64 HD3 0.08 0.04 -0.01 -0.04 3.22 3.29 3h7aA1 ASN 65 H 0.09 0.51 -0.28 -0.55 8.53 8.30 3h7aA1 ASN 65 HA 0.18 0.09 0.62 -0.75 4.76 4.90 3h7aA1 ASN 65 HB2 0.08 0.02 0.09 -0.04 2.88 3.02 3h7aA1 ASN 65 HB3 0.06 0.08 0.24 -0.04 2.79 3.14 3h7aA1 ASN 65 HD21 0.06 0.06 0.00 -0.04 7.03 7.11 3h7aA1 ASN 65 HD22 0.05 0.04 0.03 -0.04 7.74 7.82 3h7aA1 GLU 66 H 0.30 0.27 0.20 -0.55 8.60 8.83 3h7aA1 GLU 66 HA -0.06 0.10 0.30 -0.75 4.29 3.89 3h7aA1 GLU 66 HB2 -0.04 0.04 0.07 -0.04 2.09 2.12 3h7aA1 GLU 66 HB3 0.17 0.08 0.11 -0.04 1.99 2.31 3h7aA1 GLU 66 HG2 0.17 -0.07 0.01 -0.04 2.34 2.41 3h7aA1 GLU 66 HG3 0.27 0.07 0.00 -0.04 2.34 2.65 3h7aA1 ASP 67 H 0.09 0.08 -0.18 -0.55 8.40 7.84 3h7aA1 ASP 67 HA 0.04 0.14 0.42 -0.75 4.63 4.48 3h7aA1 ASP 67 HB2 0.06 -0.05 0.02 -0.04 2.71 2.70 3h7aA1 ASP 67 HB3 0.04 0.08 -0.02 -0.04 2.70 2.76 3h7aA1 GLU 68 H 0.05 0.13 -0.22 -0.55 8.60 8.02 3h7aA1 GLU 68 HA 0.06 0.10 0.48 -0.75 4.29 4.17 3h7aA1 GLU 68 HB2 0.04 0.18 0.14 -0.04 2.09 2.40 3h7aA1 GLU 68 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 3h7aA1 GLU 68 HG2 0.05 0.07 0.02 -0.04 2.34 2.44 3h7aA1 GLU 68 HG3 0.05 -0.05 0.03 -0.04 2.34 2.33 3h7aA1 VAL 69 H 0.01 0.46 -0.17 -0.55 8.24 8.00 3h7aA1 VAL 69 HA -0.01 0.00 0.30 -0.75 4.13 3.67 3h7aA1 VAL 69 HB -0.09 0.04 0.07 -0.04 2.12 2.11 3h7aA1 VAL 69 HG13 -0.11 0.00 -0.22 -0.04 0.97 0.60 3h7aA1 VAL 69 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.83 3h7aA1 THR 70 H -0.02 0.56 -0.14 -0.55 8.28 8.13 3h7aA1 THR 70 HA -0.03 0.04 0.34 -0.75 4.39 3.98 3h7aA1 THR 70 HB -0.00 0.05 0.11 -0.04 4.32 4.43 3h7aA1 THR 70 HG23 -0.03 -0.00 -0.04 -0.04 1.22 1.11 3h7aA1 ALA 71 H 0.04 0.45 -0.25 -0.55 8.40 8.10 3h7aA1 ALA 71 HA 0.02 0.05 0.46 -0.75 4.34 4.11 3h7aA1 ALA 71 HB3 0.05 0.00 0.08 -0.04 1.41 1.51 3h7aA1 PHE 72 H 0.19 0.59 -0.17 -0.55 8.34 8.40 3h7aA1 PHE 72 HA 0.04 0.01 0.45 -0.75 4.62 4.37 3h7aA1 PHE 72 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 3h7aA1 PHE 72 HB3 -0.01 0.15 0.15 -0.04 3.06 3.31 3h7aA1 PHE 72 HD2 0.01 0.03 -0.17 -0.04 7.28 7.12 3h7aA1 PHE 72 HE2 0.02 0.01 -0.26 -0.04 7.38 7.11 3h7aA1 PHE 72 HZ 0.05 0.05 -0.68 -0.04 7.32 6.69 3h7aA1 LEU 73 H 0.12 0.49 -0.15 -0.55 8.37 8.29 3h7aA1 LEU 73 HA -0.12 0.01 0.34 -0.75 4.35 3.84 3h7aA1 LEU 73 HB2 -0.02 0.07 0.06 -0.04 1.64 1.71 3h7aA1 LEU 73 HB3 -0.05 0.03 -0.06 -0.04 1.64 1.51 3h7aA1 LEU 73 HG 0.15 0.05 0.01 -0.04 1.64 1.81 3h7aA1 LEU 73 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.74 3h7aA1 LEU 73 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 3h7aA1 ASN 74 H -0.04 0.58 -0.08 -0.55 8.53 8.44 3h7aA1 ASN 74 HA -0.08 0.05 0.54 -0.75 4.76 4.53 3h7aA1 ASN 74 HB2 -0.03 0.04 0.17 -0.04 2.88 3.02 3h7aA1 ASN 74 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.67 3h7aA1 ASN 74 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.86 3h7aA1 ASN 74 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.56 3h7aA1 ALA 75 H -0.10 0.58 -0.22 -0.55 8.40 8.11 3h7aA1 ALA 75 HA -0.07 0.01 0.39 -0.75 4.34 3.91 3h7aA1 ALA 75 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3h7aA1 ALA 76 H -0.58 0.46 -0.15 -0.55 8.40 7.59 3h7aA1 ALA 76 HA -2.17 -0.01 0.37 -0.75 4.34 1.77 3h7aA1 ALA 76 HB3 -0.67 0.01 0.06 -0.04 1.41 0.77 3h7aA1 ASP 77 H -0.25 0.54 -0.09 -0.55 8.40 8.05 3h7aA1 ASP 77 HA -0.10 0.11 0.36 -0.75 4.63 4.25 3h7aA1 ASP 77 HB2 -0.07 -0.00 0.15 -0.04 2.71 2.75 3h7aA1 ASP 77 HB3 -0.06 0.03 0.08 -0.04 2.70 2.72 3h7aA1 ALA 78 H -0.12 0.51 -0.28 -0.55 8.40 7.96 3h7aA1 ALA 78 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 3h7aA1 ALA 78 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 3h7aA1 HIS 79 H -0.05 0.37 -0.25 -0.55 8.41 7.93 3h7aA1 HIS 79 HA 0.01 -0.03 0.53 -0.75 4.63 4.39 3h7aA1 HIS 79 HB2 0.14 -0.06 0.06 -0.04 3.26 3.37 3h7aA1 HIS 79 HB3 -0.07 0.13 0.11 -0.04 3.20 3.33 3h7aA1 HIS 79 HD2 0.08 0.04 -0.38 -0.04 6.97 6.67 3h7aA1 HIS 79 HE1 0.04 -0.05 -0.05 -0.04 7.75 7.64 3h7aA1 ALA 80 H 0.02 0.61 0.04 -0.55 8.40 8.52 3h7aA1 ALA 80 HA -0.02 0.12 0.29 -0.75 4.34 3.98 3h7aA1 ALA 80 HB3 0.09 0.02 -0.32 -0.04 1.41 1.16 3h7aA1 PRO 81 HA -0.22 0.01 0.40 -0.51 4.44 4.12 3h7aA1 PRO 81 HB2 -0.28 -0.00 0.12 -0.04 2.28 2.08 3h7aA1 PRO 81 HB3 -1.24 0.07 0.09 -0.04 2.02 0.89 3h7aA1 PRO 81 HG2 -0.16 0.07 0.15 -0.04 2.03 2.04 3h7aA1 PRO 81 HG3 -0.21 0.01 0.12 -0.04 2.03 1.91 3h7aA1 PRO 81 HD2 -0.06 0.40 0.27 -0.04 3.68 4.25 3h7aA1 PRO 81 HD3 -0.05 0.09 0.18 -0.04 3.65 3.83 3h7aA1 LEU 82 H -0.05 0.09 0.19 -0.55 8.37 8.06 3h7aA1 LEU 82 HA -0.11 0.03 0.64 -0.75 4.35 4.16 3h7aA1 LEU 82 HB2 -0.12 -0.01 0.09 -0.04 1.64 1.56 3h7aA1 LEU 82 HB3 -0.04 0.01 0.13 -0.04 1.64 1.71 3h7aA1 LEU 82 HG -0.13 0.03 -0.29 -0.04 1.64 1.21 3h7aA1 LEU 82 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.63 3h7aA1 LEU 82 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.73 3h7aA1 GLU 83 H -0.08 0.49 0.40 -0.55 8.60 8.86 3h7aA1 GLU 83 HA -0.04 0.25 0.97 -0.75 4.29 4.73 3h7aA1 GLU 83 HB2 0.13 0.01 0.06 -0.04 2.09 2.24 3h7aA1 GLU 83 HB3 0.14 -0.04 -0.01 -0.04 1.99 2.04 3h7aA1 GLU 83 HG2 0.02 0.05 -0.11 -0.04 2.34 2.25 3h7aA1 GLU 83 HG3 -0.02 0.09 -0.32 -0.04 2.34 2.05 3h7aA1 VAL 84 H -0.25 0.28 0.33 -0.55 8.24 8.05 3h7aA1 VAL 84 HA -0.39 0.38 1.05 -0.75 4.13 4.42 3h7aA1 VAL 84 HB -0.69 -0.13 0.07 -0.04 2.12 1.33 3h7aA1 VAL 84 HG13 -0.75 -0.01 -0.13 -0.04 0.97 0.04 3h7aA1 VAL 84 HG23 -0.38 0.03 -0.19 -0.04 0.95 0.37 3h7aA1 THR 85 H -0.44 0.67 0.38 -0.55 8.28 8.34 3h7aA1 THR 85 HA -0.25 0.14 0.98 -0.75 4.39 4.50 3h7aA1 THR 85 HB -0.28 0.00 0.18 -0.04 4.32 4.18 3h7aA1 THR 85 HG23 -0.15 -0.02 -0.16 -0.04 1.22 0.85 3h7aA1 ILE 86 H -0.26 0.76 0.27 -0.55 8.25 8.47 3h7aA1 ILE 86 HA -0.31 0.26 0.99 -0.75 4.18 4.37 3h7aA1 ILE 86 HB -0.33 -0.04 0.10 -0.04 1.89 1.58 3h7aA1 ILE 86 HG12 -0.51 0.01 -0.11 -0.04 1.49 0.84 3h7aA1 ILE 86 HG13 -0.52 -0.02 -0.55 -0.04 1.21 0.08 3h7aA1 ILE 86 HG23 -0.53 -0.03 -0.23 -0.04 0.93 0.10 3h7aA1 ILE 86 HD13 -0.66 0.00 -0.17 -0.04 0.88 0.01 3h7aA1 PHE 87 H -0.11 0.82 0.34 -0.55 8.34 8.84 3h7aA1 PHE 87 HA -0.11 0.07 0.89 -0.75 4.62 4.71 3h7aA1 PHE 87 HB2 -0.16 0.02 0.06 -0.04 3.15 3.03 3h7aA1 PHE 87 HB3 0.00 0.05 0.28 -0.04 3.06 3.35 3h7aA1 PHE 87 HD2 0.11 0.00 -0.02 -0.04 7.28 7.34 3h7aA1 PHE 87 HE2 0.01 0.09 -0.10 -0.04 7.38 7.33 3h7aA1 PHE 87 HZ -0.01 0.17 -0.09 -0.04 7.32 7.36 3h7aA1 ASN 88 H -0.60 0.62 0.27 -0.55 8.53 8.27 3h7aA1 ASN 88 HA -0.11 0.11 0.85 -0.75 4.76 4.86 3h7aA1 ASN 88 HB2 -0.08 0.01 -0.32 -0.04 2.88 2.45 3h7aA1 ASN 88 HB3 -0.14 0.13 0.11 -0.04 2.79 2.85 3h7aA1 ASN 88 HD21 0.00 -0.25 0.04 -0.04 7.03 6.78 3h7aA1 ASN 88 HD22 -0.06 0.51 0.24 -0.04 7.74 8.40 3h7aA1 VAL 89 H -0.69 0.29 0.04 -0.55 8.24 7.33 3h7aA1 VAL 89 HA -0.19 0.05 1.06 -0.75 4.13 4.30 3h7aA1 VAL 89 HB -0.37 0.12 0.17 -0.04 2.12 1.99 3h7aA1 VAL 89 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 3h7aA1 VAL 89 HG23 -0.49 -0.04 -0.16 -0.04 0.95 0.22 3h7aA1 GLY 90 H -0.01 0.07 0.12 -0.55 8.43 8.06 3h7aA1 GLY 90 HA2 0.21 0.22 0.64 -0.51 4.01 4.57 3h7aA1 GLY 90 HA3 0.10 -0.04 0.31 -0.51 4.01 3.87 3h7aA1 ALA 91 H 0.11 0.05 0.11 -0.55 8.40 8.12 3h7aA1 ALA 91 HA 0.03 0.09 0.41 -0.75 4.34 4.12 3h7aA1 ALA 91 HB3 0.23 0.06 -0.04 -0.04 1.41 1.62 3h7aA1 ASN 92 H -0.27 0.10 0.11 -0.55 8.53 7.91 3h7aA1 ASN 92 HA -1.71 0.04 0.40 -0.75 4.76 2.73 3h7aA1 ASN 92 HB2 -0.44 -0.06 0.16 -0.04 2.88 2.50 3h7aA1 ASN 92 HB3 -0.24 0.04 0.21 -0.04 2.79 2.76 3h7aA1 ASN 92 HD21 -0.07 0.02 0.00 -0.04 7.03 6.95 3h7aA1 ASN 92 HD22 -0.10 -0.01 0.04 -0.04 7.74 7.63 3h7aA1 VAL 93 H -0.20 0.24 0.42 -0.55 8.24 8.15 3h7aA1 VAL 93 HA -0.14 0.20 0.91 -0.75 4.13 4.34 3h7aA1 VAL 93 HB -0.04 0.01 0.03 -0.04 2.12 2.08 3h7aA1 VAL 93 HG13 0.04 0.00 -0.22 -0.04 0.97 0.75 3h7aA1 VAL 93 HG23 0.23 0.03 -0.01 -0.04 0.95 1.16 3h7aA1 ASN 94 H -0.45 0.28 0.16 -0.55 8.53 7.97 3h7aA1 ASN 94 HA -0.34 0.28 0.89 -0.75 4.76 4.85 3h7aA1 ASN 94 HB2 -0.52 -0.02 -0.18 -0.04 2.88 2.12 3h7aA1 ASN 94 HB3 -0.37 0.00 0.07 -0.04 2.79 2.46 3h7aA1 ASN 94 HD21 -0.82 0.32 0.07 -0.04 7.03 6.56 3h7aA1 ASN 94 HD22 -2.56 -0.05 -0.15 -0.04 7.74 4.95 3h7aA1 PHE 95 H -0.01 0.66 0.31 -0.55 8.34 8.75 3h7aA1 PHE 95 HA -0.05 0.17 0.62 -0.75 4.62 4.60 3h7aA1 PHE 95 HB2 0.01 -0.12 -0.07 -0.04 3.15 2.94 3h7aA1 PHE 95 HB3 -0.00 0.08 -0.20 -0.04 3.06 2.89 3h7aA1 PHE 95 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 3h7aA1 PHE 95 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 3h7aA1 PHE 95 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 3h7aA1 PRO 96 HA 0.02 -0.00 0.56 -0.51 4.44 4.51 3h7aA1 PRO 96 HB2 0.04 -0.06 -0.01 -0.04 2.28 2.21 3h7aA1 PRO 96 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 3h7aA1 PRO 96 HG2 0.03 0.10 0.07 -0.04 2.03 2.19 3h7aA1 PRO 96 HG3 -0.00 0.09 0.07 -0.04 2.03 2.14 3h7aA1 PRO 96 HD2 0.13 0.14 0.20 -0.04 3.68 4.11 3h7aA1 PRO 96 HD3 -0.01 0.20 0.10 -0.04 3.65 3.90 3h7aA1 ILE 97 H 0.02 0.14 0.20 -0.55 8.25 8.06 3h7aA1 ILE 97 HA 0.04 0.08 0.28 -0.75 4.18 3.82 3h7aA1 ILE 97 HB 0.02 -0.03 0.18 -0.04 1.89 2.02 3h7aA1 ILE 97 HG12 -0.02 0.05 0.02 -0.04 1.49 1.50 3h7aA1 ILE 97 HG13 -0.02 0.06 -0.10 -0.04 1.21 1.11 3h7aA1 ILE 97 HG23 -0.00 0.02 0.08 -0.04 0.93 0.99 3h7aA1 ILE 97 HD13 -0.01 -0.00 0.06 -0.04 0.88 0.89 3h7aA1 LEU 98 H 0.01 0.06 -0.14 -0.55 8.37 7.75 3h7aA1 LEU 98 HA -0.02 0.13 0.32 -0.75 4.35 4.02 3h7aA1 LEU 98 HB2 0.00 -0.02 0.01 -0.04 1.64 1.59 3h7aA1 LEU 98 HB3 -0.01 0.06 0.07 -0.04 1.64 1.72 3h7aA1 LEU 98 HG -0.00 -0.09 0.05 -0.04 1.64 1.56 3h7aA1 LEU 98 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 3h7aA1 LEU 98 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3h7aA1 GLU 99 H 0.03 0.32 -0.53 -0.55 8.60 7.87 3h7aA1 GLU 99 HA -0.03 0.15 0.67 -0.75 4.29 4.33 3h7aA1 GLU 99 HB2 0.11 0.04 0.03 -0.04 2.09 2.23 3h7aA1 GLU 99 HB3 0.09 -0.03 0.15 -0.04 1.99 2.16 3h7aA1 GLU 99 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 3h7aA1 GLU 99 HG3 0.03 -0.09 -0.16 -0.04 2.34 2.08 3h7aA1 THR 100 H -0.01 0.50 -0.31 -0.55 8.28 7.91 3h7aA1 THR 100 HA -0.20 -0.00 0.72 -0.75 4.39 4.15 3h7aA1 THR 100 HB 0.03 0.11 0.18 -0.04 4.32 4.60 3h7aA1 THR 100 HG23 0.18 -0.03 -0.06 -0.04 1.22 1.27 3h7aA1 THR 101 H -0.23 0.10 0.14 -0.55 8.28 7.74 3h7aA1 THR 101 HA -0.07 0.23 0.37 -0.75 4.39 4.16 3h7aA1 THR 101 HB -0.06 -0.07 0.16 -0.04 4.32 4.30 3h7aA1 THR 101 HG23 -0.13 0.09 0.01 -0.04 1.22 1.15 3h7aA1 ASP 102 H -0.04 0.23 0.17 -0.55 8.40 8.22 3h7aA1 ASP 102 HA 0.01 0.13 0.53 -0.75 4.63 4.54 3h7aA1 ASP 102 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.77 3h7aA1 ASP 102 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 3h7aA1 ARG 103 H -0.01 0.11 -0.10 -0.55 8.46 7.91 3h7aA1 ARG 103 HA 0.03 0.11 0.30 -0.75 4.34 4.03 3h7aA1 ARG 103 HB2 -0.00 0.03 0.10 -0.04 1.90 1.99 3h7aA1 ARG 103 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.78 3h7aA1 ARG 103 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.58 3h7aA1 ARG 103 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 3h7aA1 ARG 103 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 3h7aA1 ARG 103 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 3h7aA1 VAL 104 H -0.02 0.04 -0.26 -0.55 8.24 7.46 3h7aA1 VAL 104 HA 0.06 0.08 0.48 -0.75 4.13 4.00 3h7aA1 VAL 104 HB -0.12 -0.04 0.14 -0.04 2.12 2.06 3h7aA1 VAL 104 HG13 0.09 0.02 -0.12 -0.04 0.97 0.91 3h7aA1 VAL 104 HG23 -0.17 0.02 0.03 -0.04 0.95 0.79 3h7aA1 PHE 105 H 0.19 0.56 -0.13 -0.55 8.34 8.41 3h7aA1 PHE 105 HA 0.10 -0.03 0.38 -0.75 4.62 4.32 3h7aA1 PHE 105 HB2 0.01 0.07 0.04 -0.04 3.15 3.23 3h7aA1 PHE 105 HB3 -0.00 0.07 0.08 -0.04 3.06 3.16 3h7aA1 PHE 105 HD2 0.00 -0.04 -0.14 -0.04 7.28 7.06 3h7aA1 PHE 105 HE2 -0.05 0.04 -0.13 -0.04 7.38 7.20 3h7aA1 PHE 105 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 3h7aA1 ARG 106 H 0.19 0.53 -0.16 -0.55 8.46 8.46 3h7aA1 ARG 106 HA 0.17 0.05 0.49 -0.75 4.34 4.29 3h7aA1 ARG 106 HB2 0.10 0.07 0.12 -0.04 1.90 2.15 3h7aA1 ARG 106 HB3 0.10 0.04 0.12 -0.04 1.80 2.02 3h7aA1 ARG 106 HG2 0.15 -0.04 -0.12 -0.04 1.67 1.61 3h7aA1 ARG 106 HG3 0.07 -0.00 0.03 -0.04 1.67 1.73 3h7aA1 ARG 106 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 3h7aA1 ARG 106 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 3h7aA1 LYS 107 H 0.11 0.59 -0.03 -0.55 8.42 8.53 3h7aA1 LYS 107 HA 0.12 -0.01 0.40 -0.75 4.32 4.08 3h7aA1 LYS 107 HB2 0.08 0.07 0.16 -0.04 1.87 2.13 3h7aA1 LYS 107 HB3 0.09 0.05 0.16 -0.04 1.79 2.05 3h7aA1 LYS 107 HG2 0.09 -0.01 -0.14 -0.04 1.46 1.35 3h7aA1 LYS 107 HG3 0.08 -0.05 0.05 -0.04 1.46 1.49 3h7aA1 LYS 107 HD2 0.06 0.01 -0.01 -0.04 1.69 1.70 3h7aA1 LYS 107 HD3 0.07 0.00 -0.03 -0.04 1.68 1.68 3h7aA1 LYS 107 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 3h7aA1 LYS 107 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.97 3h7aA1 VAL 108 H 0.11 0.58 -0.22 -0.55 8.24 8.16 3h7aA1 VAL 108 HA 0.14 0.01 0.43 -0.75 4.13 3.96 3h7aA1 VAL 108 HB 0.06 0.10 0.08 -0.04 2.12 2.32 3h7aA1 VAL 108 HG13 0.23 -0.04 -0.20 -0.04 0.97 0.92 3h7aA1 VAL 108 HG23 0.17 0.01 0.02 -0.04 0.95 1.11 3h7aA1 TRP 109 H 0.16 0.52 -0.08 -0.55 7.97 8.03 3h7aA1 TRP 109 HA -0.02 -0.01 0.45 -0.75 4.62 4.29 3h7aA1 TRP 109 HB2 -0.22 0.05 0.15 -0.04 3.23 3.16 3h7aA1 TRP 109 HB3 -0.07 0.15 0.22 -0.04 3.23 3.48 3h7aA1 TRP 109 HD1 -0.01 0.04 0.02 -0.04 7.22 7.23 3h7aA1 TRP 109 HE1 0.05 0.06 -0.03 -0.04 10.20 10.25 3h7aA1 TRP 109 HE3 -0.07 0.11 -0.02 -0.04 7.59 7.56 3h7aA1 TRP 109 HZ2 0.12 0.05 -0.01 -0.04 7.44 7.56 3h7aA1 TRP 109 HZ3 -0.45 0.01 0.00 -0.04 7.13 6.65 3h7aA1 TRP 109 HH2 -0.50 0.03 0.00 -0.04 7.19 6.68 3h7aA1 GLU 110 H 0.24 0.63 -0.17 -0.55 8.60 8.76 3h7aA1 GLU 110 HA -0.27 -0.03 0.49 -0.75 4.29 3.72 3h7aA1 GLU 110 HB2 0.13 0.10 0.19 -0.04 2.09 2.46 3h7aA1 GLU 110 HB3 0.10 -0.08 0.03 -0.04 1.99 2.00 3h7aA1 GLU 110 HG2 -0.13 -0.01 0.07 -0.04 2.34 2.23 3h7aA1 GLU 110 HG3 0.40 0.06 0.05 -0.04 2.34 2.81 3h7aA1 MET 111 H 0.10 0.61 -0.08 -0.55 8.47 8.54 3h7aA1 MET 111 HA 0.11 -0.04 0.47 -0.75 4.52 4.30 3h7aA1 MET 111 HB2 0.11 0.11 0.12 -0.04 2.15 2.45 3h7aA1 MET 111 HB3 0.09 0.00 -0.04 -0.04 2.03 2.04 3h7aA1 MET 111 HG2 0.07 -0.16 0.02 -0.04 2.63 2.52 3h7aA1 MET 111 HG3 0.09 0.11 0.05 -0.04 2.56 2.77 3h7aA1 MET 111 HE3 0.10 0.02 -0.12 -0.04 2.10 2.07 3h7aA1 ALA 112 H 0.07 0.38 -0.13 -0.55 8.40 8.18 3h7aA1 ALA 112 HA 0.27 0.24 0.48 -0.75 4.34 4.58 3h7aA1 ALA 112 HB3 0.16 -0.00 -0.06 -0.04 1.41 1.47 3h7aA1 CYS 113 H -0.11 0.28 -0.01 -0.55 8.50 8.10 3h7aA1 CYS 113 HA -0.09 0.22 0.95 -0.75 4.58 4.91 3h7aA1 CYS 113 HB2 0.03 0.12 0.09 -0.04 2.97 3.16 3h7aA1 CYS 113 HB3 -0.42 0.02 0.27 -0.04 2.97 2.80 3h7aA1 TRP 114 H -0.86 0.61 0.25 -0.55 7.97 7.42 3h7aA1 TRP 114 HA -0.48 0.04 0.47 -0.75 4.62 3.90 3h7aA1 TRP 114 HB2 -2.26 -0.01 0.11 -0.04 3.23 1.03 3h7aA1 TRP 114 HB3 -0.78 0.09 0.31 -0.04 3.23 2.81 3h7aA1 TRP 114 HD1 -0.17 0.10 0.11 -0.04 7.22 7.22 3h7aA1 TRP 114 HE1 -0.01 0.02 0.10 -0.04 10.20 10.27 3h7aA1 TRP 114 HE3 -0.07 0.00 0.05 -0.04 7.59 7.54 3h7aA1 TRP 114 HZ2 0.07 -0.06 0.04 -0.04 7.44 7.45 3h7aA1 TRP 114 HZ3 0.21 0.04 0.00 -0.04 7.13 7.33 3h7aA1 TRP 114 HH2 0.17 0.03 0.01 -0.04 7.19 7.35 3h7aA1 ALA 115 H -0.07 0.32 -0.23 -0.55 8.40 7.87 3h7aA1 ALA 115 HA -0.37 0.06 0.35 -0.75 4.34 3.62 3h7aA1 ALA 115 HB3 0.18 0.05 -0.11 -0.04 1.41 1.48 3h7aA1 GLY 116 H -0.40 0.16 -0.68 -0.55 8.43 6.96 3h7aA1 GLY 116 HA2 -1.65 0.02 0.42 -0.51 4.01 2.30 3h7aA1 GLY 116 HA3 -0.84 0.14 0.21 -0.51 4.01 3.01 3h7aA1 PHE 117 H -0.20 0.59 -0.01 -0.55 8.34 8.17 3h7aA1 PHE 117 HA -0.20 0.05 0.48 -0.75 4.62 4.20 3h7aA1 PHE 117 HB2 -0.16 0.01 0.09 -0.04 3.15 3.05 3h7aA1 PHE 117 HB3 -0.33 0.11 0.22 -0.04 3.06 3.02 3h7aA1 PHE 117 HD2 -0.37 0.02 0.01 -0.04 7.28 6.89 3h7aA1 PHE 117 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.26 3h7aA1 PHE 117 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 3h7aA1 VAL 118 H -0.62 0.60 -0.06 -0.55 8.24 7.60 3h7aA1 VAL 118 HA -0.85 0.01 0.45 -0.75 4.13 2.99 3h7aA1 VAL 118 HB -0.60 0.09 0.09 -0.04 2.12 1.67 3h7aA1 VAL 118 HG13 -0.33 -0.03 -0.04 -0.04 0.97 0.53 3h7aA1 VAL 118 HG23 -1.27 0.03 0.04 -0.04 0.95 -0.29 3h7aA1 SER 119 H -0.37 0.59 -0.20 -0.55 8.46 7.94 3h7aA1 SER 119 HA -0.16 -0.03 0.35 -0.75 4.49 3.90 3h7aA1 SER 119 HB2 -0.28 0.10 0.16 -0.04 3.95 3.89 3h7aA1 SER 119 HB3 -0.06 -0.05 0.00 -0.04 3.93 3.78 3h7aA1 GLY 120 H -0.18 0.50 -0.32 -0.55 8.43 7.88 3h7aA1 GLY 120 HA2 -0.09 0.06 0.36 -0.51 4.01 3.83 3h7aA1 GLY 120 HA3 0.09 0.10 0.25 -0.51 4.01 3.94 3h7aA1 ARG 121 H -0.39 0.68 0.03 -0.55 8.46 8.22 3h7aA1 ARG 121 HA -0.15 0.00 0.48 -0.75 4.34 3.91 3h7aA1 ARG 121 HB2 -0.42 0.00 0.09 -0.04 1.90 1.53 3h7aA1 ARG 121 HB3 -0.73 0.00 0.19 -0.04 1.80 1.22 3h7aA1 ARG 121 HG2 -0.27 -0.02 -0.16 -0.04 1.67 1.19 3h7aA1 ARG 121 HG3 -0.16 0.00 -0.12 -0.04 1.67 1.35 3h7aA1 ARG 121 HD2 -0.07 -0.01 -0.05 -0.04 3.22 3.05 3h7aA1 ARG 121 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.11 3h7aA1 GLU 122 H -0.25 0.72 -0.11 -0.55 8.60 8.41 3h7aA1 GLU 122 HA -0.12 0.04 0.36 -0.75 4.29 3.81 3h7aA1 GLU 122 HB2 -0.14 0.10 0.03 -0.04 2.09 2.04 3h7aA1 GLU 122 HB3 -0.10 -0.02 0.00 -0.04 1.99 1.84 3h7aA1 GLU 122 HG2 -0.23 0.07 0.05 -0.04 2.34 2.19 3h7aA1 GLU 122 HG3 -0.13 -0.08 -0.01 -0.04 2.34 2.08 3h7aA1 SER 123 H -0.13 0.42 -0.27 -0.55 8.46 7.93 3h7aA1 SER 123 HA -0.09 0.01 0.41 -0.75 4.49 4.07 3h7aA1 SER 123 HB2 -0.13 0.07 0.12 -0.04 3.95 3.97 3h7aA1 SER 123 HB3 -0.13 -0.00 -0.05 -0.04 3.93 3.71 3h7aA1 ALA 124 H -0.09 0.50 -0.23 -0.55 8.40 8.04 3h7aA1 ALA 124 HA -0.04 0.06 0.30 -0.75 4.34 3.90 3h7aA1 ALA 124 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 3h7aA1 ARG 125 H -0.07 0.46 -0.18 -0.55 8.46 8.12 3h7aA1 ARG 125 HA -0.04 0.01 0.40 -0.75 4.34 3.95 3h7aA1 ARG 125 HB2 -0.06 -0.02 0.10 -0.04 1.90 1.88 3h7aA1 ARG 125 HB3 -0.07 0.15 0.15 -0.04 1.80 1.99 3h7aA1 ARG 125 HG2 -0.05 0.04 -0.20 -0.04 1.67 1.42 3h7aA1 ARG 125 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.57 3h7aA1 ARG 125 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 3h7aA1 ARG 125 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.06 3h7aA1 LEU 126 H -0.06 0.41 -0.22 -0.55 8.37 7.95 3h7aA1 LEU 126 HA -0.08 0.01 0.36 -0.75 4.35 3.89 3h7aA1 LEU 126 HB2 -0.04 0.10 0.15 -0.04 1.64 1.81 3h7aA1 LEU 126 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 3h7aA1 LEU 126 HG -0.06 0.11 0.05 -0.04 1.64 1.70 3h7aA1 LEU 126 HD13 -0.07 -0.03 -0.19 -0.04 0.93 0.59 3h7aA1 LEU 126 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 3h7aA1 MET 127 H -0.02 0.58 -0.07 -0.55 8.47 8.41 3h7aA1 MET 127 HA 0.15 0.12 0.49 -0.75 4.52 4.53 3h7aA1 MET 127 HB2 -0.02 -0.05 0.05 -0.04 2.15 2.09 3h7aA1 MET 127 HB3 0.02 0.10 -0.16 -0.04 2.03 1.94 3h7aA1 MET 127 HG2 -0.01 0.18 0.15 -0.04 2.63 2.91 3h7aA1 MET 127 HG3 -0.02 -0.07 0.01 -0.04 2.56 2.44 3h7aA1 MET 127 HE3 -0.17 -0.01 -0.36 -0.04 2.10 1.52 3h7aA1 LEU 128 H -0.02 0.65 -0.10 -0.55 8.37 8.35 3h7aA1 LEU 128 HA 0.01 0.07 0.33 -0.75 4.35 4.01 3h7aA1 LEU 128 HB2 -0.02 0.10 0.11 -0.04 1.64 1.78 3h7aA1 LEU 128 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 3h7aA1 LEU 128 HG 0.00 0.03 0.01 -0.04 1.64 1.65 3h7aA1 LEU 128 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.75 3h7aA1 LEU 128 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 3h7aA1 ALA 129 H -0.10 0.30 -0.42 -0.55 8.40 7.64 3h7aA1 ALA 129 HA -0.08 0.02 0.52 -0.75 4.34 4.04 3h7aA1 ALA 129 HB3 -0.22 0.03 0.10 -0.04 1.41 1.28 3h7aA1 HIS 130 H -0.08 0.37 -0.18 -0.55 8.41 7.97 3h7aA1 HIS 130 HA 0.00 0.07 0.80 -0.75 4.63 4.75 3h7aA1 HIS 130 HB2 0.01 0.19 0.16 -0.04 3.26 3.58 3h7aA1 HIS 130 HB3 0.01 -0.06 0.15 -0.04 3.20 3.26 3h7aA1 HIS 130 HD2 -0.03 0.09 0.03 -0.04 6.97 7.02 3h7aA1 HIS 130 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 3h7aA1 GLY 131 H 0.04 0.20 -0.26 -0.55 8.43 7.86 3h7aA1 GLY 131 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 3h7aA1 GLY 131 HA3 0.05 -0.00 0.47 -0.51 4.01 4.02 3h7aA1 GLN 132 H 0.10 0.40 -0.04 -0.55 8.47 8.38 3h7aA1 GLN 132 HA 0.10 0.25 0.56 -0.75 4.36 4.51 3h7aA1 GLN 132 HB2 0.11 -0.04 0.16 -0.04 2.15 2.34 3h7aA1 GLN 132 HB3 0.09 0.08 -0.14 -0.04 2.02 2.01 3h7aA1 GLN 132 HG2 0.09 0.05 -0.19 -0.04 2.40 2.30 3h7aA1 GLN 132 HG3 0.07 -0.00 -0.31 -0.04 2.39 2.11 3h7aA1 GLN 132 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.93 3h7aA1 GLN 132 HE22 0.05 0.02 -0.05 -0.04 7.69 7.67 3h7aA1 GLY 133 H 0.06 0.43 0.35 -0.55 8.43 8.72 3h7aA1 GLY 133 HA2 -0.02 0.14 0.38 -0.51 4.01 4.00 3h7aA1 GLY 133 HA3 -0.04 0.03 0.62 -0.51 4.01 4.11 3h7aA1 LYS 134 H -0.22 0.57 0.33 -0.55 8.42 8.54 3h7aA1 LYS 134 HA -0.33 0.18 0.90 -0.75 4.32 4.31 3h7aA1 LYS 134 HB2 -0.52 -0.08 0.18 -0.04 1.87 1.40 3h7aA1 LYS 134 HB3 -1.02 0.01 0.06 -0.04 1.79 0.81 3h7aA1 LYS 134 HG2 -0.22 0.08 -0.07 -0.04 1.46 1.21 3h7aA1 LYS 134 HG3 -0.09 -0.01 -0.11 -0.04 1.46 1.21 3h7aA1 LYS 134 HD2 -0.05 -0.09 0.06 -0.04 1.69 1.57 3h7aA1 LYS 134 HD3 -0.11 -0.03 -0.01 -0.04 1.68 1.49 3h7aA1 LYS 134 HE2 -0.09 -0.12 0.03 -0.04 2.99 2.78 3h7aA1 LYS 134 HE3 -0.18 -0.01 0.05 -0.04 2.99 2.81 3h7aA1 ILE 135 H -0.29 0.66 0.16 -0.55 8.25 8.23 3h7aA1 ILE 135 HA -0.43 0.12 1.11 -0.75 4.18 4.22 3h7aA1 ILE 135 HB -0.10 -0.02 0.08 -0.04 1.89 1.81 3h7aA1 ILE 135 HG12 -0.20 -0.03 -0.12 -0.04 1.49 1.09 3h7aA1 ILE 135 HG13 -0.18 -0.01 -0.53 -0.04 1.21 0.45 3h7aA1 ILE 135 HG23 -0.45 -0.03 -0.13 -0.04 0.93 0.28 3h7aA1 ILE 135 HD13 -0.06 0.00 -0.16 -0.04 0.88 0.63 3h7aA1 PHE 136 H -0.41 0.83 0.44 -0.55 8.34 8.65 3h7aA1 PHE 136 HA -0.14 0.27 1.03 -0.75 4.62 5.02 3h7aA1 PHE 136 HB2 -0.47 -0.05 0.12 -0.04 3.15 2.71 3h7aA1 PHE 136 HB3 -0.12 -0.07 -0.04 -0.04 3.06 2.79 3h7aA1 PHE 136 HD2 -0.25 0.01 -0.22 -0.04 7.28 6.78 3h7aA1 PHE 136 HE2 -0.42 0.11 -0.15 -0.04 7.38 6.88 3h7aA1 PHE 136 HZ -0.33 0.18 -0.40 -0.04 7.32 6.73 3h7aA1 PHE 137 H 0.32 0.45 0.34 -0.55 8.34 8.89 3h7aA1 PHE 137 HA 0.24 0.16 1.08 -0.75 4.62 5.34 3h7aA1 PHE 137 HB2 0.28 0.03 0.22 -0.04 3.15 3.65 3h7aA1 PHE 137 HB3 0.29 0.01 -0.01 -0.04 3.06 3.30 3h7aA1 PHE 137 HD2 0.14 0.08 0.02 -0.04 7.28 7.47 3h7aA1 PHE 137 HE2 -0.18 0.02 -0.05 -0.04 7.38 7.13 3h7aA1 PHE 137 HZ -0.11 -0.05 -0.08 -0.04 7.32 7.04 3h7aA1 THR 138 H 0.32 0.58 0.35 -0.55 8.28 8.98 3h7aA1 THR 138 HA 0.16 0.16 0.88 -0.75 4.39 4.84 3h7aA1 THR 138 HB 0.13 -0.08 0.26 -0.04 4.32 4.58 3h7aA1 THR 138 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 3h7aA1 GLY 139 H -0.17 0.73 0.27 -0.55 8.43 8.72 3h7aA1 GLY 139 HA2 0.08 0.17 0.83 -0.51 4.01 4.57 3h7aA1 GLY 139 HA3 -0.25 0.04 0.27 -0.51 4.01 3.55 3h7aA1 ALA 140 H -0.03 0.18 0.19 -0.55 8.40 8.19 3h7aA1 ALA 140 HA -0.02 0.39 0.88 -0.75 4.34 4.84 3h7aA1 ALA 140 HB3 0.07 -0.00 0.04 -0.04 1.41 1.48 3h7aA1 THR 141 H -0.01 0.28 0.20 -0.55 8.28 8.19 3h7aA1 THR 141 HA -0.03 0.16 0.49 -0.75 4.39 4.25 3h7aA1 THR 141 HB -0.01 0.05 0.09 -0.04 4.32 4.40 3h7aA1 THR 141 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 3h7aA1 ALA 142 H -0.03 0.04 -0.16 -0.55 8.40 7.71 3h7aA1 ALA 142 HA 0.03 0.41 0.56 -0.75 4.34 4.58 3h7aA1 ALA 142 HB3 -0.17 -0.01 0.02 -0.04 1.41 1.20 3h7aA1 SER 143 H -0.05 0.26 -0.50 -0.55 8.46 7.63 3h7aA1 SER 143 HA -0.03 0.04 0.35 -0.75 4.49 4.10 3h7aA1 SER 143 HB2 0.02 0.11 -0.07 -0.04 3.95 3.96 3h7aA1 SER 143 HB3 0.06 0.10 0.03 -0.04 3.93 4.08 3h7aA1 LEU 144 H -0.04 0.37 -0.28 -0.55 8.37 7.87 3h7aA1 LEU 144 HA -0.36 0.21 0.89 -0.75 4.35 4.35 3h7aA1 LEU 144 HB2 -0.03 0.06 0.11 -0.04 1.64 1.74 3h7aA1 LEU 144 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.54 3h7aA1 LEU 144 HG -0.06 -0.04 -0.17 -0.04 1.64 1.32 3h7aA1 LEU 144 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 3h7aA1 LEU 144 HD23 -0.07 0.04 -0.13 -0.04 0.89 0.69 3h7aA1 ARG 145 H 0.13 0.42 0.20 -0.55 8.46 8.66 3h7aA1 ARG 145 HA 0.41 0.14 0.58 -0.75 4.34 4.72 3h7aA1 ARG 145 HB2 0.12 -0.01 -0.02 -0.04 1.90 1.95 3h7aA1 ARG 145 HB3 0.11 0.13 -0.10 -0.04 1.80 1.89 3h7aA1 ARG 145 HG2 0.06 0.04 -0.01 -0.04 1.67 1.71 3h7aA1 ARG 145 HG3 0.07 -0.07 -0.18 -0.04 1.67 1.45 3h7aA1 ARG 145 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.13 3h7aA1 ARG 145 HD3 0.05 0.06 -0.10 -0.04 3.22 3.19 3h7aA1 GLY 146 H 0.14 0.21 0.06 -0.55 8.43 8.29 3h7aA1 GLY 146 HA2 0.11 0.08 0.82 -0.51 4.01 4.51 3h7aA1 GLY 146 HA3 -0.01 0.02 0.27 -0.51 4.01 3.79 3h7aA1 GLY 147 H 0.23 0.11 0.10 -0.55 8.43 8.34 3h7aA1 GLY 147 HA2 0.15 0.17 0.54 -0.51 4.01 4.37 3h7aA1 GLY 147 HA3 0.32 0.07 0.27 -0.51 4.01 4.16 3h7aA1 SER 148 H 0.12 0.18 0.14 -0.55 8.46 8.35 3h7aA1 SER 148 HA 0.05 0.01 0.50 -0.75 4.49 4.30 3h7aA1 SER 148 HB2 0.04 0.07 0.14 -0.04 3.95 4.16 3h7aA1 SER 148 HB3 0.03 0.04 0.16 -0.04 3.93 4.11 3h7aA1 GLY 149 H 0.00 0.09 0.20 -0.55 8.43 8.18 3h7aA1 GLY 149 HA2 -0.06 0.13 0.13 -0.51 4.01 3.70 3h7aA1 GLY 149 HA3 -0.27 0.17 0.52 -0.51 4.01 3.91 3h7aA1 PHE 150 H 0.13 0.56 -0.27 -0.55 8.34 8.20 3h7aA1 PHE 150 HA 0.16 0.25 0.92 -0.75 4.62 5.19 3h7aA1 PHE 150 HB2 0.11 0.09 0.09 -0.04 3.15 3.40 3h7aA1 PHE 150 HB3 0.20 -0.14 0.24 -0.04 3.06 3.32 3h7aA1 PHE 150 HD2 0.15 -0.03 -0.04 -0.04 7.28 7.32 3h7aA1 PHE 150 HE2 0.00 0.01 -0.14 -0.04 7.38 7.21 3h7aA1 PHE 150 HZ 0.01 0.03 -0.08 -0.04 7.32 7.23 3h7aA1 ALA 151 H 0.16 0.13 -0.21 -0.55 8.40 7.94 3h7aA1 ALA 151 HA 0.15 0.10 0.39 -0.75 4.34 4.22 3h7aA1 ALA 151 HB3 0.15 0.03 0.07 -0.04 1.41 1.62 3h7aA1 ALA 152 H 0.29 0.13 -0.16 -0.55 8.40 8.11 3h7aA1 ALA 152 HA 0.06 0.12 0.40 -0.75 4.34 4.17 3h7aA1 ALA 152 HB3 0.25 0.02 -0.00 -0.04 1.41 1.64 3h7aA1 PHE 153 H 0.41 0.12 -0.06 -0.55 8.34 8.25 3h7aA1 PHE 153 HA 0.11 0.07 0.42 -0.75 4.62 4.46 3h7aA1 PHE 153 HB2 0.23 0.05 0.24 -0.04 3.15 3.62 3h7aA1 PHE 153 HB3 0.31 0.03 0.18 -0.04 3.06 3.54 3h7aA1 PHE 153 HD2 -0.01 0.07 -0.05 -0.04 7.28 7.25 3h7aA1 PHE 153 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 3h7aA1 PHE 153 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 3h7aA1 ALA 154 H 0.24 0.72 -0.00 -0.55 8.40 8.80 3h7aA1 ALA 154 HA -0.05 0.09 0.39 -0.75 4.34 4.02 3h7aA1 ALA 154 HB3 0.03 -0.00 0.06 -0.04 1.41 1.45 3h7aA1 SER 155 H 0.05 0.45 -0.19 -0.55 8.46 8.21 3h7aA1 SER 155 HA -0.04 0.03 0.50 -0.75 4.49 4.23 3h7aA1 SER 155 HB2 0.16 0.19 0.21 -0.04 3.95 4.48 3h7aA1 SER 155 HB3 -0.14 0.04 0.16 -0.04 3.93 3.95 3h7aA1 ALA 156 H -0.01 0.44 -0.16 -0.55 8.40 8.13 3h7aA1 ALA 156 HA 0.17 -0.01 0.40 -0.75 4.34 4.15 3h7aA1 ALA 156 HB3 0.06 -0.00 -0.09 -0.04 1.41 1.34 3h7aA1 LYS 157 H -0.11 0.51 -0.16 -0.55 8.42 8.11 3h7aA1 LYS 157 HA -0.04 0.09 0.51 -0.75 4.32 4.13 3h7aA1 LYS 157 HB2 -0.16 0.18 -0.18 -0.04 1.87 1.67 3h7aA1 LYS 157 HB3 -0.12 -0.14 -0.13 -0.04 1.79 1.36 3h7aA1 LYS 157 HG2 -1.09 0.28 -0.02 -0.04 1.46 0.60 3h7aA1 LYS 157 HG3 -0.96 -0.20 -0.15 -0.04 1.46 0.11 3h7aA1 LYS 157 HD2 -0.09 0.09 -0.07 -0.04 1.69 1.57 3h7aA1 LYS 157 HD3 -0.20 -0.07 -0.04 -0.04 1.68 1.32 3h7aA1 LYS 157 HE2 -0.06 -0.19 -0.06 -0.04 2.99 2.64 3h7aA1 LYS 157 HE3 0.03 0.00 0.09 -0.04 2.99 3.07 3h7aA1 PHE 158 H 0.34 0.79 -0.00 -0.55 8.34 8.91 3h7aA1 PHE 158 HA -0.02 0.14 0.57 -0.75 4.62 4.56 3h7aA1 PHE 158 HB2 0.01 0.13 0.22 -0.04 3.15 3.47 3h7aA1 PHE 158 HB3 0.01 -0.06 -0.04 -0.04 3.06 2.92 3h7aA1 PHE 158 HD2 -0.01 0.07 0.03 -0.04 7.28 7.33 3h7aA1 PHE 158 HE2 0.01 -0.05 -0.36 -0.04 7.38 6.95 3h7aA1 PHE 158 HZ 0.02 -0.03 -0.39 -0.04 7.32 6.88 3h7aA1 GLY 159 H 0.17 0.61 -0.12 -0.55 8.43 8.54 3h7aA1 GLY 159 HA2 0.10 -0.01 0.39 -0.51 4.01 3.98 3h7aA1 GLY 159 HA3 0.14 0.05 0.32 -0.51 4.01 4.01 3h7aA1 LEU 160 H 0.00 0.51 -0.18 -0.55 8.37 8.16 3h7aA1 LEU 160 HA -0.18 -0.03 0.48 -0.75 4.35 3.86 3h7aA1 LEU 160 HB2 -0.04 0.14 0.28 -0.04 1.64 1.97 3h7aA1 LEU 160 HB3 -0.03 0.07 0.20 -0.04 1.64 1.83 3h7aA1 LEU 160 HG -0.37 -0.05 -0.12 -0.04 1.64 1.05 3h7aA1 LEU 160 HD13 -0.38 -0.01 0.07 -0.04 0.93 0.57 3h7aA1 LEU 160 HD23 0.27 0.04 0.06 -0.04 0.89 1.21 3h7aA1 ARG 161 H -0.13 0.54 -0.14 -0.55 8.46 8.17 3h7aA1 ARG 161 HA -0.69 -0.01 0.44 -0.75 4.34 3.32 3h7aA1 ARG 161 HB2 -0.22 -0.03 0.18 -0.04 1.90 1.79 3h7aA1 ARG 161 HB3 -0.18 0.19 0.27 -0.04 1.80 2.04 3h7aA1 ARG 161 HG2 -0.10 -0.02 -0.17 -0.04 1.67 1.34 3h7aA1 ARG 161 HG3 -0.23 -0.07 0.03 -0.04 1.67 1.36 3h7aA1 ARG 161 HD2 -0.09 -0.01 -0.03 -0.04 3.22 3.05 3h7aA1 ARG 161 HD3 -0.23 0.07 0.04 -0.04 3.22 3.06 3h7aA1 ALA 162 H -0.08 0.57 -0.17 -0.55 8.40 8.17 3h7aA1 ALA 162 HA -0.05 0.01 0.41 -0.75 4.34 3.95 3h7aA1 ALA 162 HB3 -0.01 0.04 0.08 -0.04 1.41 1.49 3h7aA1 VAL 163 H -0.12 0.44 -0.12 -0.55 8.24 7.89 3h7aA1 VAL 163 HA -0.04 -0.01 0.46 -0.75 4.13 3.79 3h7aA1 VAL 163 HB -0.29 0.17 0.16 -0.04 2.12 2.12 3h7aA1 VAL 163 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.75 3h7aA1 VAL 163 HG23 -0.04 0.05 0.04 -0.04 0.95 0.96 3h7aA1 ALA 164 H -0.30 0.60 -0.16 -0.55 8.40 8.00 3h7aA1 ALA 164 HA 0.05 -0.00 0.32 -0.75 4.34 3.95 3h7aA1 ALA 164 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 3h7aA1 GLN 165 H -0.01 0.63 -0.09 -0.55 8.47 8.45 3h7aA1 GLN 165 HA -0.67 0.01 0.39 -0.75 4.36 3.35 3h7aA1 GLN 165 HB2 -0.08 0.07 0.21 -0.04 2.15 2.31 3h7aA1 GLN 165 HB3 -0.15 -0.04 0.00 -0.04 2.02 1.79 3h7aA1 GLN 165 HG2 -0.36 -0.04 0.02 -0.04 2.40 1.99 3h7aA1 GLN 165 HG3 0.11 0.09 0.02 -0.04 2.39 2.56 3h7aA1 GLN 165 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3h7aA1 GLN 165 HE22 0.16 -0.01 -0.04 -0.04 7.69 7.76 3h7aA1 SER 166 H -0.06 0.61 -0.02 -0.55 8.46 8.44 3h7aA1 SER 166 HA -0.05 -0.01 0.42 -0.75 4.49 4.10 3h7aA1 SER 166 HB2 -0.01 0.08 0.16 -0.04 3.95 4.14 3h7aA1 SER 166 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.86 3h7aA1 MET 167 H 0.01 0.66 -0.12 -0.55 8.47 8.48 3h7aA1 MET 167 HA 0.04 -0.01 0.45 -0.75 4.52 4.25 3h7aA1 MET 167 HB2 0.11 0.15 0.12 -0.04 2.15 2.50 3h7aA1 MET 167 HB3 0.11 -0.02 -0.05 -0.04 2.03 2.03 3h7aA1 MET 167 HG2 0.06 -0.04 -0.02 -0.04 2.63 2.59 3h7aA1 MET 167 HG3 0.07 0.02 0.01 -0.04 2.56 2.63 3h7aA1 MET 167 HE3 0.09 0.02 -0.10 -0.04 2.10 2.07 3h7aA1 ALA 168 H -0.00 0.60 -0.17 -0.55 8.40 8.29 3h7aA1 ALA 168 HA 0.09 -0.01 0.47 -0.75 4.34 4.13 3h7aA1 ALA 168 HB3 -0.10 0.03 0.12 -0.04 1.41 1.41 3h7aA1 ARG 169 H -0.09 0.54 -0.02 -0.55 8.46 8.34 3h7aA1 ARG 169 HA -0.03 0.01 0.39 -0.75 4.34 3.95 3h7aA1 ARG 169 HB2 -0.04 0.08 0.14 -0.04 1.90 2.05 3h7aA1 ARG 169 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 3h7aA1 ARG 169 HG2 -0.13 0.25 0.06 -0.04 1.67 1.80 3h7aA1 ARG 169 HG3 -0.07 -0.09 -0.00 -0.04 1.67 1.48 3h7aA1 ARG 169 HD2 -0.09 0.01 0.02 -0.04 3.22 3.12 3h7aA1 ARG 169 HD3 -0.10 -0.05 0.00 -0.04 3.22 3.03 3h7aA1 GLU 170 H 0.01 0.38 -0.26 -0.55 8.60 8.19 3h7aA1 GLU 170 HA 0.02 0.03 0.49 -0.75 4.29 4.08 3h7aA1 GLU 170 HB2 0.02 -0.08 0.08 -0.04 2.09 2.07 3h7aA1 GLU 170 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 3h7aA1 GLU 170 HG2 0.03 0.05 -0.28 -0.04 2.34 2.10 3h7aA1 GLU 170 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 3h7aA1 LEU 171 H 0.05 0.44 -0.02 -0.55 8.37 8.29 3h7aA1 LEU 171 HA 0.06 0.12 0.47 -0.75 4.35 4.25 3h7aA1 LEU 171 HB2 0.07 0.13 0.04 -0.04 1.64 1.83 3h7aA1 LEU 171 HB3 0.06 -0.05 -0.02 -0.04 1.64 1.59 3h7aA1 LEU 171 HG 0.04 -0.02 -0.01 -0.04 1.64 1.61 3h7aA1 LEU 171 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.81 3h7aA1 LEU 171 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 3h7aA1 MET 172 H 0.11 0.50 0.14 -0.55 8.47 8.67 3h7aA1 MET 172 HA 0.35 0.22 0.64 -0.75 4.52 4.97 3h7aA1 MET 172 HB2 0.17 0.04 0.10 -0.04 2.15 2.42 3h7aA1 MET 172 HB3 0.41 -0.06 0.07 -0.04 2.03 2.42 3h7aA1 MET 172 HG2 0.18 -0.03 0.26 -0.04 2.63 3.00 3h7aA1 MET 172 HG3 0.14 0.12 0.17 -0.04 2.56 2.94 3h7aA1 MET 172 HE3 0.22 -0.03 -0.05 -0.04 2.10 2.20 3h7aA1 PRO 173 HA 0.04 0.06 0.59 -0.51 4.44 4.62 3h7aA1 PRO 173 HB2 0.04 0.10 -0.06 -0.04 2.28 2.31 3h7aA1 PRO 173 HB3 0.02 -0.05 0.10 -0.04 2.02 2.05 3h7aA1 PRO 173 HG2 0.03 0.09 0.07 -0.04 2.03 2.18 3h7aA1 PRO 173 HG3 0.03 -0.05 0.06 -0.04 2.03 2.03 3h7aA1 PRO 173 HD2 0.06 0.17 -0.40 -0.04 3.68 3.47 3h7aA1 PRO 173 HD3 0.07 0.10 0.06 -0.04 3.65 3.85 3h7aA1 LYS 174 H 0.10 0.28 -0.76 -0.55 8.42 7.48 3h7aA1 LYS 174 HA 0.05 0.14 0.79 -0.75 4.32 4.55 3h7aA1 LYS 174 HB2 0.06 0.03 0.11 -0.04 1.87 2.03 3h7aA1 LYS 174 HB3 0.05 -0.03 0.17 -0.04 1.79 1.94 3h7aA1 LYS 174 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 3h7aA1 LYS 174 HG3 0.04 0.00 -0.15 -0.04 1.46 1.31 3h7aA1 LYS 174 HD2 0.03 0.07 -0.01 -0.04 1.69 1.73 3h7aA1 LYS 174 HD3 0.02 -0.04 0.00 -0.04 1.68 1.63 3h7aA1 LYS 174 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 3h7aA1 LYS 174 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3h7aA1 ASN 175 H 0.17 0.35 -0.31 -0.55 8.53 8.20 3h7aA1 ASN 175 HA 0.33 0.00 0.28 -0.75 4.76 4.62 3h7aA1 ASN 175 HB2 0.09 -0.08 -0.23 -0.04 2.88 2.62 3h7aA1 ASN 175 HB3 0.12 0.25 0.07 -0.04 2.79 3.18 3h7aA1 ASN 175 HD21 0.11 -0.13 0.14 -0.04 7.03 7.11 3h7aA1 ASN 175 HD22 0.10 0.59 0.33 -0.04 7.74 8.71 3h7aA1 ILE 176 H 0.20 0.50 -0.12 -0.55 8.25 8.28 3h7aA1 ILE 176 HA 0.03 0.35 1.03 -0.75 4.18 4.84 3h7aA1 ILE 176 HB 0.05 -0.06 -0.11 -0.04 1.89 1.73 3h7aA1 ILE 176 HG12 0.03 0.05 -0.39 -0.04 1.49 1.14 3h7aA1 ILE 176 HG13 0.06 0.16 -0.41 -0.04 1.21 0.98 3h7aA1 ILE 176 HG23 -0.05 -0.05 -0.44 -0.04 0.93 0.36 3h7aA1 ILE 176 HD13 0.00 -0.04 -0.19 -0.04 0.88 0.61 3h7aA1 HIS 177 H -0.34 0.57 0.24 -0.55 8.41 8.33 3h7aA1 HIS 177 HA -0.88 0.06 0.62 -0.75 4.63 3.68 3h7aA1 HIS 177 HB2 -2.35 0.06 0.10 -0.04 3.26 1.02 3h7aA1 HIS 177 HB3 -0.66 -0.06 0.27 -0.04 3.20 2.71 3h7aA1 HIS 177 HD2 -0.17 0.16 -0.37 -0.04 6.97 6.54 3h7aA1 HIS 177 HE1 -0.12 0.02 0.07 -0.04 7.75 7.68 3h7aA1 VAL 178 H 0.13 0.23 0.16 -0.55 8.24 8.21 3h7aA1 VAL 178 HA 0.11 0.23 0.93 -0.75 4.13 4.65 3h7aA1 VAL 178 HB 0.23 -0.05 0.11 -0.04 2.12 2.37 3h7aA1 VAL 178 HG13 0.38 -0.01 -0.04 -0.04 0.97 1.26 3h7aA1 VAL 178 HG23 0.09 0.01 -0.24 -0.04 0.95 0.77 3h7aA1 ALA 179 H 0.29 0.59 0.46 -0.55 8.40 9.20 3h7aA1 ALA 179 HA 0.04 0.27 0.96 -0.75 4.34 4.86 3h7aA1 ALA 179 HB3 -0.28 -0.00 -0.05 -0.04 1.41 1.04 3h7aA1 HIS 180 H -0.32 0.74 0.34 -0.55 8.41 8.63 3h7aA1 HIS 180 HA 0.06 0.17 0.94 -0.75 4.63 5.04 3h7aA1 HIS 180 HB2 -0.34 0.03 -0.12 -0.04 3.26 2.79 3h7aA1 HIS 180 HB3 -0.62 -0.04 0.15 -0.04 3.20 2.65 3h7aA1 HIS 180 HD2 0.11 0.04 -0.14 -0.04 6.97 6.94 3h7aA1 HIS 180 HE1 -0.09 -0.02 -0.06 -0.04 7.75 7.54 3h7aA1 LEU 181 H -0.06 0.64 0.31 -0.55 8.37 8.72 3h7aA1 LEU 181 HA -0.26 0.25 0.98 -0.75 4.35 4.56 3h7aA1 LEU 181 HB2 -0.40 0.04 -0.02 -0.04 1.64 1.23 3h7aA1 LEU 181 HB3 -0.30 -0.05 0.17 -0.04 1.64 1.42 3h7aA1 LEU 181 HG -0.31 -0.04 -0.35 -0.04 1.64 0.90 3h7aA1 LEU 181 HD13 -0.29 0.06 -0.13 -0.04 0.93 0.53 3h7aA1 LEU 181 HD23 -0.96 -0.02 -0.10 -0.04 0.89 -0.24 3h7aA1 ILE 182 H -0.24 0.69 0.28 -0.55 8.25 8.43 3h7aA1 ILE 182 HA -0.24 -0.03 0.46 -0.75 4.18 3.62 3h7aA1 ILE 182 HB -0.14 -0.01 0.05 -0.04 1.89 1.75 3h7aA1 ILE 182 HG12 -0.29 -0.06 -0.17 -0.04 1.49 0.93 3h7aA1 ILE 182 HG13 -0.42 0.05 -0.24 -0.04 1.21 0.55 3h7aA1 ILE 182 HG23 -0.09 -0.03 -0.45 -0.04 0.93 0.32 3h7aA1 ILE 182 HD13 -0.05 0.01 -0.16 -0.04 0.88 0.65 3h7aA1 ILE 183 H -0.09 0.58 0.18 -0.55 8.25 8.38 3h7aA1 ILE 183 HA -0.09 0.18 0.88 -0.75 4.18 4.39 3h7aA1 ILE 183 HB -0.03 0.04 0.26 -0.04 1.89 2.12 3h7aA1 ILE 183 HG12 -0.11 0.01 -0.07 -0.04 1.49 1.29 3h7aA1 ILE 183 HG13 -0.11 0.09 -0.10 -0.04 1.21 1.05 3h7aA1 ILE 183 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3h7aA1 ILE 183 HD13 -0.02 -0.02 0.00 -0.04 0.88 0.81 3h7aA1 ASP 184 H -0.07 0.61 0.28 -0.55 8.40 8.67 3h7aA1 ASP 184 HA -0.08 0.09 0.41 -0.75 4.63 4.30 3h7aA1 ASP 184 HB2 -0.03 0.13 0.29 -0.04 2.71 3.06 3h7aA1 ASP 184 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.76 3h7aA1 MET 212 HA -0.05 0.00 0.21 -0.75 4.52 3.93 3h7aA1 MET 212 HB2 -0.07 -0.01 0.10 -0.04 2.15 2.13 3h7aA1 MET 212 HB3 -0.05 -0.08 0.00 -0.04 2.03 1.87 3h7aA1 MET 212 HG2 -0.04 0.16 -0.19 -0.04 2.63 2.52 3h7aA1 MET 212 HG3 -0.06 -0.01 -0.12 -0.04 2.56 2.33 3h7aA1 MET 212 HE3 -0.08 -0.01 -0.18 -0.04 2.10 1.78 3h7aA1 PRO 213 HA -0.04 0.16 0.63 -0.51 4.44 4.68 3h7aA1 PRO 213 HB2 -0.01 -0.17 0.04 -0.04 2.28 2.09 3h7aA1 PRO 213 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 3h7aA1 PRO 213 HG2 -0.02 0.06 0.06 -0.04 2.03 2.10 3h7aA1 PRO 213 HG3 -0.03 0.09 0.06 -0.04 2.03 2.12 3h7aA1 PRO 213 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 3h7aA1 PRO 213 HD3 -0.04 0.19 0.13 -0.04 3.65 3.90 3h7aA1 PRO 214 HA 0.03 0.08 0.49 -0.51 4.44 4.52 3h7aA1 PRO 214 HB2 0.07 0.10 -0.06 -0.04 2.28 2.34 3h7aA1 PRO 214 HB3 0.09 -0.09 -0.32 -0.04 2.02 1.66 3h7aA1 PRO 214 HG2 0.03 0.06 0.04 -0.04 2.03 2.12 3h7aA1 PRO 214 HG3 0.01 0.04 0.04 -0.04 2.03 2.09 3h7aA1 PRO 214 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 3h7aA1 PRO 214 HD3 -0.06 0.29 0.29 -0.04 3.65 4.13 3h7aA1 ALA 215 H 0.01 0.18 -0.14 -0.55 8.40 7.90 3h7aA1 ALA 215 HA 0.03 0.08 0.36 -0.75 4.34 4.06 3h7aA1 ALA 215 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 3h7aA1 ALA 216 H 0.00 0.22 -0.56 -0.55 8.40 7.51 3h7aA1 ALA 216 HA 0.01 0.10 0.39 -0.75 4.34 4.09 3h7aA1 ALA 216 HB3 -0.01 0.07 -0.01 -0.04 1.41 1.42 3h7aA1 VAL 217 H 0.00 0.26 -0.20 -0.55 8.24 7.76 3h7aA1 VAL 217 HA -0.09 0.07 0.42 -0.75 4.13 3.78 3h7aA1 VAL 217 HB 0.05 0.12 0.14 -0.04 2.12 2.39 3h7aA1 VAL 217 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 3h7aA1 VAL 217 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.90 3h7aA1 ALA 218 H 0.08 0.40 -0.18 -0.55 8.40 8.15 3h7aA1 ALA 218 HA 0.29 0.01 0.29 -0.75 4.34 4.18 3h7aA1 ALA 218 HB3 0.09 0.02 -0.13 -0.04 1.41 1.35 3h7aA1 GLY 219 H 0.06 0.46 -0.32 -0.55 8.43 8.08 3h7aA1 GLY 219 HA2 0.13 0.04 0.37 -0.51 4.01 4.04 3h7aA1 GLY 219 HA3 0.07 0.07 0.26 -0.51 4.01 3.90 3h7aA1 ALA 220 H 0.01 0.37 -0.32 -0.55 8.40 7.91 3h7aA1 ALA 220 HA -0.00 0.05 0.41 -0.75 4.34 4.04 3h7aA1 ALA 220 HB3 -0.15 0.02 0.04 -0.04 1.41 1.27 3h7aA1 TYR 221 H 0.09 0.48 -0.12 -0.55 8.29 8.18 3h7aA1 TYR 221 HA -0.08 0.04 0.52 -0.75 4.56 4.29 3h7aA1 TYR 221 HB2 0.28 0.09 0.09 -0.04 3.06 3.47 3h7aA1 TYR 221 HB3 0.50 0.01 -0.09 -0.04 2.98 3.36 3h7aA1 TYR 221 HD2 -0.14 0.01 -0.10 -0.04 7.15 6.89 3h7aA1 TYR 221 HE2 -0.06 -0.05 -0.14 -0.04 6.85 6.56 3h7aA1 TRP 222 H 0.38 0.50 -0.21 -0.55 7.97 8.09 3h7aA1 TRP 222 HA 0.06 0.05 0.46 -0.75 4.62 4.44 3h7aA1 TRP 222 HB2 -0.19 0.00 0.04 -0.04 3.23 3.03 3h7aA1 TRP 222 HB3 -0.02 0.09 0.09 -0.04 3.23 3.35 3h7aA1 TRP 222 HD1 0.01 -0.02 -0.13 -0.04 7.22 7.04 3h7aA1 TRP 222 HE1 0.05 -0.00 -0.07 -0.04 10.20 10.14 3h7aA1 TRP 222 HE3 -1.06 -0.05 -0.08 -0.04 7.59 6.36 3h7aA1 TRP 222 HZ2 0.12 0.02 -0.04 -0.04 7.44 7.50 3h7aA1 TRP 222 HZ3 -0.32 -0.01 -0.07 -0.04 7.13 6.69 3h7aA1 TRP 222 HH2 0.19 0.08 -0.05 -0.04 7.19 7.36 3h7aA1 GLN 223 H 0.16 0.52 -0.13 -0.55 8.47 8.48 3h7aA1 GLN 223 HA -0.03 0.01 0.43 -0.75 4.36 4.01 3h7aA1 GLN 223 HB2 0.03 0.06 0.21 -0.04 2.15 2.41 3h7aA1 GLN 223 HB3 -0.01 0.01 -0.09 -0.04 2.02 1.89 3h7aA1 GLN 223 HG2 0.03 -0.01 0.00 -0.04 2.40 2.37 3h7aA1 GLN 223 HG3 0.07 0.01 0.02 -0.04 2.39 2.44 3h7aA1 GLN 223 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.81 3h7aA1 GLN 223 HE22 0.04 0.03 -0.14 -0.04 7.69 7.58 3h7aA1 LEU 224 H -0.02 0.44 -0.21 -0.55 8.37 8.04 3h7aA1 LEU 224 HA -0.01 0.01 0.37 -0.75 4.35 3.96 3h7aA1 LEU 224 HB2 -0.40 0.02 0.13 -0.04 1.64 1.35 3h7aA1 LEU 224 HB3 -0.76 0.02 -0.07 -0.04 1.64 0.79 3h7aA1 LEU 224 HG -0.18 0.04 -0.02 -0.04 1.64 1.44 3h7aA1 LEU 224 HD13 -0.47 -0.04 -0.13 -0.04 0.93 0.25 3h7aA1 LEU 224 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.67 3h7aA1 TYR 225 H 0.24 0.54 -0.19 -0.55 8.29 8.33 3h7aA1 TYR 225 HA 0.19 0.01 0.40 -0.75 4.56 4.40 3h7aA1 TYR 225 HB2 0.37 -0.09 0.04 -0.04 3.06 3.34 3h7aA1 TYR 225 HB3 -0.40 0.08 0.13 -0.04 2.98 2.75 3h7aA1 TYR 225 HD2 -0.69 -0.01 -0.12 -0.04 7.15 6.29 3h7aA1 TYR 225 HE2 0.07 -0.00 -0.10 -0.04 6.85 6.77 3h7aA1 GLN 226 H -0.30 0.47 -0.23 -0.55 8.47 7.86 3h7aA1 GLN 226 HA -0.36 0.03 0.33 -0.75 4.36 3.60 3h7aA1 GLN 226 HB2 -0.21 0.06 0.07 -0.04 2.15 2.03 3h7aA1 GLN 226 HB3 -0.13 -0.10 0.07 -0.04 2.02 1.81 3h7aA1 GLN 226 HG2 -1.24 0.05 -0.00 -0.04 2.40 1.17 3h7aA1 GLN 226 HG3 -0.59 -0.09 -0.06 -0.04 2.39 1.61 3h7aA1 GLN 226 HE21 0.12 -0.03 -0.04 -0.04 6.97 6.98 3h7aA1 GLN 226 HE22 -0.21 0.08 -0.10 -0.04 7.69 7.42 3h7aA1 GLN 227 H 0.03 0.28 -0.49 -0.55 8.47 7.74 3h7aA1 GLN 227 HA 0.08 -0.02 0.41 -0.75 4.36 4.07 3h7aA1 GLN 227 HB2 0.38 0.04 0.08 -0.04 2.15 2.62 3h7aA1 GLN 227 HB3 0.30 0.16 -0.00 -0.04 2.02 2.44 3h7aA1 GLN 227 HG2 0.09 -0.08 0.02 -0.04 2.40 2.39 3h7aA1 GLN 227 HG3 0.10 0.19 0.12 -0.04 2.39 2.75 3h7aA1 GLN 227 HE21 0.08 -0.12 -0.04 -0.04 6.97 6.85 3h7aA1 GLN 227 HE22 0.06 -0.02 -0.05 -0.04 7.69 7.64 3h7aA1 PRO 228 HA 0.04 0.16 0.59 -0.51 4.44 4.72 3h7aA1 PRO 228 HB2 -0.09 -0.14 0.02 -0.04 2.28 2.03 3h7aA1 PRO 228 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 3h7aA1 PRO 228 HG2 -0.04 -0.07 0.01 -0.04 2.03 1.89 3h7aA1 PRO 228 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 3h7aA1 PRO 228 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 3h7aA1 PRO 228 HD3 0.02 0.25 0.24 -0.04 3.65 4.12 3h7aA1 LYS 229 H -0.27 0.17 0.14 -0.55 8.42 7.90 3h7aA1 LYS 229 HA -2.59 0.13 0.23 -0.75 4.32 1.33 3h7aA1 LYS 229 HB2 -0.47 0.06 0.15 -0.04 1.87 1.58 3h7aA1 LYS 229 HB3 -0.43 -0.05 0.08 -0.04 1.79 1.34 3h7aA1 LYS 229 HG2 -0.66 -0.03 -0.05 -0.04 1.46 0.68 3h7aA1 LYS 229 HG3 -1.59 0.05 0.06 -0.04 1.46 -0.07 3h7aA1 LYS 229 HD2 -0.20 0.06 0.05 -0.04 1.69 1.56 3h7aA1 LYS 229 HD3 -0.23 -0.05 0.02 -0.04 1.68 1.38 3h7aA1 LYS 229 HE2 -0.08 0.03 0.02 -0.04 2.99 2.92 3h7aA1 LYS 229 HE3 -0.18 -0.06 0.00 -0.04 2.99 2.71 3h7aA1 SER 230 H -0.31 0.04 -0.34 -0.55 8.46 7.31 3h7aA1 SER 230 HA -0.25 0.11 0.50 -0.75 4.49 4.10 3h7aA1 SER 230 HB2 -0.11 -0.01 0.10 -0.04 3.95 3.90 3h7aA1 SER 230 HB3 -0.15 -0.02 0.06 -0.04 3.93 3.78 3h7aA1 ALA 231 H -0.26 0.60 -0.47 -0.55 8.40 7.72 3h7aA1 ALA 231 HA -0.03 0.10 0.60 -0.75 4.34 4.26 3h7aA1 ALA 231 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 3h7aA1 TRP 232 H 0.02 0.19 -0.06 -0.55 7.97 7.57 3h7aA1 TRP 232 HA -0.16 0.16 0.63 -0.75 4.62 4.50 3h7aA1 TRP 232 HB2 -0.19 -0.02 0.04 -0.04 3.23 3.01 3h7aA1 TRP 232 HB3 -0.54 0.03 -0.16 -0.04 3.23 2.52 3h7aA1 TRP 232 HD1 -0.18 0.01 -0.43 -0.04 7.22 6.58 3h7aA1 TRP 232 HE1 -0.05 0.30 -0.21 -0.04 10.20 10.19 3h7aA1 TRP 232 HE3 -0.11 -0.05 -0.03 -0.04 7.59 7.36 3h7aA1 TRP 232 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.41 3h7aA1 TRP 232 HZ3 0.01 0.08 -0.13 -0.04 7.13 7.04 3h7aA1 TRP 232 HH2 0.02 0.04 -0.24 -0.04 7.19 6.96 3h7aA1 THR 233 H 0.21 0.22 0.12 -0.55 8.28 8.28 3h7aA1 THR 233 HA 0.17 0.17 1.01 -0.75 4.39 4.99 3h7aA1 THR 233 HB 0.09 -0.04 0.04 -0.04 4.32 4.37 3h7aA1 THR 233 HG23 0.09 0.03 -0.14 -0.04 1.22 1.15 3h7aA1 PHE 234 H 0.28 0.10 0.14 -0.55 8.34 8.30 3h7aA1 PHE 234 HA 0.17 0.37 0.80 -0.75 4.62 5.21 3h7aA1 PHE 234 HB2 0.11 0.08 0.09 -0.04 3.15 3.39 3h7aA1 PHE 234 HB3 0.08 -0.08 0.18 -0.04 3.06 3.20 3h7aA1 PHE 234 HD2 0.10 0.14 -0.05 -0.04 7.28 7.42 3h7aA1 PHE 234 HE2 0.05 -0.01 -0.24 -0.04 7.38 7.15 3h7aA1 PHE 234 HZ -0.08 0.00 -0.16 -0.04 7.32 7.04 3h7aA1 GLU 235 H 0.08 0.10 0.11 -0.55 8.60 8.34 3h7aA1 GLU 235 HA -0.35 0.35 1.17 -0.75 4.29 4.70 3h7aA1 GLU 235 HB2 -0.33 -0.02 -0.11 -0.04 2.09 1.59 3h7aA1 GLU 235 HB3 0.03 -0.03 0.07 -0.04 1.99 2.01 3h7aA1 GLU 235 HG2 -0.07 -0.07 -0.22 -0.04 2.34 1.94 3h7aA1 GLU 235 HG3 -0.16 0.16 0.06 -0.04 2.34 2.36 3h7aA1 MET 236 H -0.19 0.54 0.33 -0.55 8.47 8.61 3h7aA1 MET 236 HA -0.06 0.15 0.93 -0.75 4.52 4.78 3h7aA1 MET 236 HB2 -0.09 0.03 -0.28 -0.04 2.15 1.77 3h7aA1 MET 236 HB3 -0.16 -0.05 0.01 -0.04 2.03 1.79 3h7aA1 MET 236 HG2 -0.08 0.01 -0.22 -0.04 2.63 2.29 3h7aA1 MET 236 HG3 -0.04 0.02 0.01 -0.04 2.56 2.51 3h7aA1 MET 236 HE3 -0.11 -0.01 -0.10 -0.04 2.10 1.84 3h7aA1 GLU 237 H -0.05 0.21 0.15 -0.55 8.60 8.37 3h7aA1 GLU 237 HA -0.11 0.23 1.00 -0.75 4.29 4.66 3h7aA1 GLU 237 HB2 -0.05 -0.03 -0.02 -0.04 2.09 1.95 3h7aA1 GLU 237 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 3h7aA1 GLU 237 HG2 -0.03 0.03 -0.27 -0.04 2.34 2.02 3h7aA1 GLU 237 HG3 -0.06 0.02 -0.09 -0.04 2.34 2.16 3h7aA1 ILE 238 H -0.10 0.61 0.30 -0.55 8.25 8.51 3h7aA1 ILE 238 HA -0.02 0.20 0.81 -0.75 4.18 4.41 3h7aA1 ILE 238 HB -0.05 0.02 -0.01 -0.04 1.89 1.80 3h7aA1 ILE 238 HG12 -0.14 0.07 -0.08 -0.04 1.49 1.30 3h7aA1 ILE 238 HG13 -0.10 -0.13 -0.03 -0.04 1.21 0.91 3h7aA1 ILE 238 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.62 3h7aA1 ILE 238 HD13 -0.12 -0.01 -0.15 -0.04 0.88 0.57 3h7aA1 ARG 239 H -0.03 0.32 0.12 -0.55 8.46 8.32 3h7aA1 ARG 239 HA -0.13 0.02 0.14 -0.75 4.34 3.62 3h7aA1 ARG 239 HB2 -0.27 0.11 0.16 -0.04 1.90 1.86 3h7aA1 ARG 239 HB3 -0.12 -0.00 0.23 -0.04 1.80 1.87 3h7aA1 ARG 239 HG2 -0.02 -0.08 -0.24 -0.04 1.67 1.29 3h7aA1 ARG 239 HG3 -0.26 -0.00 -0.10 -0.04 1.67 1.26 3h7aA1 ARG 239 HD2 -0.04 0.18 -0.03 -0.04 3.22 3.28 3h7aA1 ARG 239 HD3 0.06 -0.05 -0.06 -0.04 3.22 3.13 3h7aA1 PRO 240 HA -0.15 0.11 0.69 -0.51 4.44 4.57 3h7aA1 PRO 240 HB2 -0.10 0.09 0.01 -0.04 2.28 2.23 3h7aA1 PRO 240 HB3 -0.09 -0.02 0.06 -0.04 2.02 1.93 3h7aA1 PRO 240 HG2 -0.15 0.03 0.18 -0.04 2.03 2.05 3h7aA1 PRO 240 HG3 -0.10 0.17 0.23 -0.04 2.03 2.29 3h7aA1 PRO 240 HD2 -0.22 0.10 0.28 -0.04 3.68 3.80 3h7aA1 PRO 240 HD3 -0.14 0.06 -1.56 -0.04 3.65 1.97 3h7aA1 TYR 241 H 0.02 0.16 0.07 -0.55 8.29 7.99 3h7aA1 TYR 241 HA -0.01 0.23 0.56 -0.75 4.56 4.59 3h7aA1 TYR 241 HB2 -0.01 0.00 0.04 -0.04 3.06 3.05 3h7aA1 TYR 241 HB3 -0.01 0.01 0.06 -0.04 2.98 3.00 3h7aA1 TYR 241 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 3h7aA1 TYR 241 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72