============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 37 1.000 -22.106 15.792 -12.959 -99.200 -91.000 TRP 57 1.040 -27.939 14.053 9.990 -99.200 -91.000 TRP6 57 1.020 -26.043 12.656 10.346 -99.200 -91.000 TYR 71 0.840 -17.219 14.028 1.242 -99.200 -91.000 HIS 73 0.900 -17.162 21.969 0.566 -99.200 -91.000 TYR 77 0.840 -8.220 23.679 2.922 -99.200 -91.000 HIS 85 0.900 -17.722 18.687 -3.263 -99.200 -91.000 TYR 105 0.840 -14.816 23.048 4.526 -99.200 -91.000 HIS 111 0.900 -15.895 33.120 7.943 -99.200 -91.000 PHE 113 1.000 -4.067 26.852 9.428 -99.200 -91.000 TYR 124 0.840 -14.388 12.352 15.288 -99.200 -91.000 TRP 126 1.040 -23.741 18.251 16.434 -99.200 -91.000 TRP6 126 1.020 -24.799 16.838 14.821 -99.200 -91.000 PHE 132 1.000 -24.391 9.258 14.602 -99.200 -91.000 HIS 136 0.900 -21.093 1.527 16.038 -99.200 -91.000 TRP 173 1.040 -3.335 21.441 -1.923 -99.200 -91.000 TRP6 173 1.020 -4.439 23.565 -1.888 -99.200 -91.000 PHE 183 1.000 1.697 20.578 -7.296 -99.200 -91.000 TYR 205 0.840 -7.146 26.822 4.710 -99.200 -91.000 HIS 213 0.900 -0.578 24.853 12.002 -99.200 -91.000 TYR 215 0.840 -3.456 21.196 14.091 -99.200 -91.000 PHE 220 1.000 5.417 19.842 4.761 -99.200 -91.000 HIS 232 0.900 -10.234 5.384 -4.043 -99.200 -91.000 TRP 262 1.040 -8.446 3.723 -8.276 -99.200 -91.000 TRP6 262 1.020 -10.457 2.761 -9.094 -99.200 -91.000 HIS 267 0.900 -8.296 17.275 -7.604 -99.200 -91.000 TRP 269 1.040 -11.717 8.198 -10.418 -99.200 -91.000 TRP6 269 1.020 -9.970 8.224 -8.793 -99.200 -91.000 HIS 270 0.900 -13.082 8.962 -6.226 -99.200 -91.000 PHE 272 1.000 -15.807 15.052 -13.618 -99.200 -91.000 HIS 273 0.900 -21.925 9.857 -9.183 -99.200 -91.000 PHE 289 1.000 -10.179 1.522 4.060 -99.200 -91.000 TRP 294 1.040 -17.792 1.891 10.266 -99.200 -91.000 TRP6 294 1.020 -19.011 2.866 8.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1aA1 ALA 2 HA -0.03 -0.13 0.22 -0.75 4.34 3.64 3h1aA1 ALA 2 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 3h1aA1 GLY 3 H -0.01 0.04 0.09 -0.55 8.43 8.00 3h1aA1 GLY 3 HA2 -0.01 0.16 0.41 -0.51 4.01 4.07 3h1aA1 GLY 3 HA3 0.00 -0.08 0.36 -0.51 4.01 3.78 3h1aA1 PRO 4 HA -0.01 0.13 0.42 -0.51 4.44 4.47 3h1aA1 PRO 4 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 3h1aA1 PRO 4 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 3h1aA1 PRO 4 HG2 0.00 -0.02 0.14 -0.04 2.03 2.12 3h1aA1 PRO 4 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 3h1aA1 PRO 4 HD2 0.00 0.04 0.27 -0.04 3.68 3.95 3h1aA1 PRO 4 HD3 -0.00 0.21 0.23 -0.04 3.65 4.04 3h1aA1 GLU 5 H 0.00 0.08 -0.20 -0.55 8.60 7.94 3h1aA1 GLU 5 HA -0.01 0.11 0.33 -0.75 4.29 3.96 3h1aA1 GLU 5 HB2 0.02 -0.15 0.16 -0.04 2.09 2.08 3h1aA1 GLU 5 HB3 0.01 0.16 0.14 -0.04 1.99 2.25 3h1aA1 GLU 5 HG2 0.01 0.27 0.15 -0.04 2.34 2.73 3h1aA1 GLU 5 HG3 0.00 -0.00 0.09 -0.04 2.34 2.39 3h1aA1 ILE 6 H -0.01 0.13 -0.17 -0.55 8.25 7.65 3h1aA1 ILE 6 HA -0.04 0.05 0.42 -0.75 4.18 3.86 3h1aA1 ILE 6 HB -0.02 -0.11 0.08 -0.04 1.89 1.79 3h1aA1 ILE 6 HG12 -0.06 0.31 0.07 -0.04 1.49 1.76 3h1aA1 ILE 6 HG13 -0.05 0.03 -0.09 -0.04 1.21 1.07 3h1aA1 ILE 6 HG23 -0.03 0.04 0.01 -0.04 0.93 0.90 3h1aA1 ILE 6 HD13 -0.03 -0.04 0.05 -0.04 0.88 0.81 3h1aA1 VAL 7 H -0.03 0.36 -0.12 -0.55 8.24 7.91 3h1aA1 VAL 7 HA -0.03 0.03 0.44 -0.75 4.13 3.81 3h1aA1 VAL 7 HB -0.02 0.12 0.13 -0.04 2.12 2.32 3h1aA1 VAL 7 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 3h1aA1 VAL 7 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 3h1aA1 LYS 8 H -0.02 0.48 -0.25 -0.55 8.42 8.07 3h1aA1 LYS 8 HA -0.02 0.01 0.44 -0.75 4.32 4.00 3h1aA1 LYS 8 HB2 -0.02 0.16 0.14 -0.04 1.87 2.11 3h1aA1 LYS 8 HB3 -0.02 0.05 0.15 -0.04 1.79 1.93 3h1aA1 LYS 8 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 3h1aA1 LYS 8 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 3h1aA1 LYS 8 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 3h1aA1 LYS 8 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.50 3h1aA1 LYS 8 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 3h1aA1 LYS 8 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3h1aA1 LEU 9 H -0.05 0.89 0.16 -0.55 8.37 8.82 3h1aA1 LEU 9 HA -0.10 -0.01 0.41 -0.75 4.35 3.90 3h1aA1 LEU 9 HB2 -0.10 0.03 0.12 -0.04 1.64 1.65 3h1aA1 LEU 9 HB3 -0.12 0.04 0.20 -0.04 1.64 1.73 3h1aA1 LEU 9 HG -0.39 0.00 -0.17 -0.04 1.64 1.05 3h1aA1 LEU 9 HD13 -0.41 -0.00 0.05 -0.04 0.93 0.52 3h1aA1 LEU 9 HD23 -0.56 -0.03 -0.04 -0.04 0.89 0.22 3h1aA1 LYS 10 H -0.07 0.67 -0.23 -0.55 8.42 8.25 3h1aA1 LYS 10 HA -0.08 -0.02 0.41 -0.75 4.32 3.88 3h1aA1 LYS 10 HB2 -0.04 0.13 0.17 -0.04 1.87 2.09 3h1aA1 LYS 10 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.71 3h1aA1 LYS 10 HG2 -0.04 -0.07 0.06 -0.04 1.46 1.36 3h1aA1 LYS 10 HG3 -0.05 0.07 0.03 -0.04 1.46 1.47 3h1aA1 LYS 10 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 3h1aA1 LYS 10 HD3 -0.03 0.05 0.04 -0.04 1.68 1.70 3h1aA1 LYS 10 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 3h1aA1 LYS 10 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 3h1aA1 LYS 11 H -0.04 0.42 -0.13 -0.55 8.42 8.11 3h1aA1 LYS 11 HA -0.02 0.01 0.44 -0.75 4.32 3.99 3h1aA1 LYS 11 HB2 -0.02 0.18 0.25 -0.04 1.87 2.23 3h1aA1 LYS 11 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 3h1aA1 LYS 11 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 3h1aA1 LYS 11 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.46 3h1aA1 LYS 11 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 3h1aA1 LYS 11 HD3 -0.01 0.00 0.02 -0.04 1.68 1.64 3h1aA1 LYS 11 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 3h1aA1 LYS 11 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3h1aA1 ILE 12 H -0.04 0.58 0.03 -0.55 8.25 8.28 3h1aA1 ILE 12 HA -0.01 -0.01 0.42 -0.75 4.18 3.82 3h1aA1 ILE 12 HB -0.04 0.10 0.16 -0.04 1.89 2.07 3h1aA1 ILE 12 HG12 -0.00 -0.02 0.04 -0.04 1.49 1.47 3h1aA1 ILE 12 HG13 -0.01 -0.04 0.07 -0.04 1.21 1.19 3h1aA1 ILE 12 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 3h1aA1 ILE 12 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 3h1aA1 LEU 13 H -0.06 0.49 -0.28 -0.55 8.37 7.97 3h1aA1 LEU 13 HA -0.02 -0.00 0.45 -0.75 4.35 4.03 3h1aA1 LEU 13 HB2 -0.06 0.07 0.17 -0.04 1.64 1.78 3h1aA1 LEU 13 HB3 -0.02 0.00 0.01 -0.04 1.64 1.59 3h1aA1 LEU 13 HG -0.16 0.16 0.07 -0.04 1.64 1.67 3h1aA1 LEU 13 HD13 -0.27 -0.05 -0.08 -0.04 0.93 0.49 3h1aA1 LEU 13 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3h1aA1 ARG 14 H -0.02 0.61 0.11 -0.55 8.46 8.60 3h1aA1 ARG 14 HA -0.01 0.04 0.67 -0.75 4.34 4.30 3h1aA1 ARG 14 HB2 -0.02 0.05 0.20 -0.04 1.90 2.10 3h1aA1 ARG 14 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 3h1aA1 ARG 14 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.66 3h1aA1 ARG 14 HG3 -0.02 0.00 0.10 -0.04 1.67 1.72 3h1aA1 ARG 14 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.11 3h1aA1 ARG 14 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 3h1aA1 GLU 15 H -0.01 0.75 -0.03 -0.55 8.60 8.76 3h1aA1 GLU 15 HA -0.01 -0.02 0.41 -0.75 4.29 3.92 3h1aA1 GLU 15 HB2 -0.01 0.12 0.16 -0.04 2.09 2.32 3h1aA1 GLU 15 HB3 -0.00 -0.05 -0.01 -0.04 1.99 1.88 3h1aA1 GLU 15 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.28 3h1aA1 GLU 15 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3h1aA1 LYS 16 H -0.00 0.40 -0.22 -0.55 8.42 8.03 3h1aA1 LYS 16 HA 0.00 0.06 0.59 -0.75 4.32 4.21 3h1aA1 LYS 16 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 3h1aA1 LYS 16 HB3 0.01 -0.09 0.01 -0.04 1.79 1.68 3h1aA1 LYS 16 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 3h1aA1 LYS 16 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 3h1aA1 LYS 16 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 3h1aA1 LYS 16 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 3h1aA1 LYS 16 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 3h1aA1 LYS 16 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 3h1aA1 ALA 17 H -0.00 0.31 -0.36 -0.55 8.40 7.81 3h1aA1 ALA 17 HA 0.00 -0.09 0.27 -0.75 4.34 3.77 3h1aA1 ALA 17 HB3 0.00 0.05 0.10 -0.04 1.41 1.51 3h1aA1 VAL 18 H 0.00 0.00 0.16 -0.55 8.24 7.86 3h1aA1 VAL 18 HA 0.00 0.13 0.71 -0.75 4.13 4.23 3h1aA1 VAL 18 HB 0.00 -0.09 0.14 -0.04 2.12 2.13 3h1aA1 VAL 18 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 3h1aA1 VAL 18 HG23 0.00 -0.00 0.06 -0.04 0.95 0.96 3h1aA1 PRO 19 HA -0.00 0.12 0.43 -0.51 4.44 4.49 3h1aA1 PRO 19 HB2 0.00 -0.01 -0.10 -0.04 2.28 2.13 3h1aA1 PRO 19 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 3h1aA1 PRO 19 HG2 0.00 -0.03 0.06 -0.04 2.03 2.02 3h1aA1 PRO 19 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 3h1aA1 PRO 19 HD2 0.00 -0.02 0.20 -0.04 3.68 3.82 3h1aA1 PRO 19 HD3 0.00 0.28 0.26 -0.04 3.65 4.15 3h1aA1 PRO 20 HA -0.00 -0.06 0.34 -0.51 4.44 4.21 3h1aA1 PRO 20 HB2 0.00 0.01 0.09 -0.04 2.28 2.35 3h1aA1 PRO 20 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 3h1aA1 PRO 20 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 3h1aA1 PRO 20 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 3h1aA1 PRO 20 HD2 -0.00 0.08 0.14 -0.04 3.68 3.86 3h1aA1 PRO 20 HD3 -0.00 0.19 0.21 -0.04 3.65 4.00 3h1aA1 GLY 21 H 0.00 0.06 0.18 -0.55 8.43 8.12 3h1aA1 GLY 21 HA2 0.00 -0.05 0.31 -0.51 4.01 3.76 3h1aA1 GLY 21 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 3h1aA1 THR 22 H 0.00 0.34 -0.10 -0.55 8.28 7.98 3h1aA1 THR 22 HA 0.00 0.16 0.50 -0.75 4.39 4.30 3h1aA1 THR 22 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 3h1aA1 THR 22 HG23 0.00 0.18 -0.09 -0.04 1.22 1.27 3h1aA1 GLU 23 H 0.00 0.20 -0.02 -0.55 8.60 8.24 3h1aA1 GLU 23 HA 0.01 0.09 0.57 -0.75 4.29 4.20 3h1aA1 GLU 23 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 3h1aA1 GLU 23 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 3h1aA1 GLU 23 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 3h1aA1 GLU 23 HG3 0.01 0.00 -0.08 -0.04 2.34 2.23 3h1aA1 VAL 24 H 0.01 0.20 0.10 -0.55 8.24 7.99 3h1aA1 VAL 24 HA 0.01 0.15 0.72 -0.75 4.13 4.26 3h1aA1 VAL 24 HB 0.01 -0.04 0.12 -0.04 2.12 2.16 3h1aA1 VAL 24 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 3h1aA1 VAL 24 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 3h1aA1 PRO 25 HA 0.01 0.09 0.44 -0.51 4.44 4.48 3h1aA1 PRO 25 HB2 0.01 -0.19 0.01 -0.04 2.28 2.07 3h1aA1 PRO 25 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 3h1aA1 PRO 25 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 3h1aA1 PRO 25 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 3h1aA1 PRO 25 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 3h1aA1 PRO 25 HD3 0.01 0.36 0.27 -0.04 3.65 4.25 3h1aA1 LEU 26 H 0.02 0.17 0.18 -0.55 8.37 8.19 3h1aA1 LEU 26 HA 0.02 0.14 0.35 -0.75 4.35 4.11 3h1aA1 LEU 26 HB2 0.03 0.02 0.20 -0.04 1.64 1.84 3h1aA1 LEU 26 HB3 0.02 0.01 0.13 -0.04 1.64 1.76 3h1aA1 LEU 26 HG 0.05 0.01 0.05 -0.04 1.64 1.70 3h1aA1 LEU 26 HD13 0.04 0.05 0.08 -0.04 0.93 1.06 3h1aA1 LEU 26 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 3h1aA1 ASP 27 H 0.01 0.11 -0.02 -0.55 8.40 7.96 3h1aA1 ASP 27 HA 0.01 0.10 0.30 -0.75 4.63 4.29 3h1aA1 ASP 27 HB2 0.00 0.06 0.09 -0.04 2.71 2.81 3h1aA1 ASP 27 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 3h1aA1 VAL 28 H 0.01 0.02 -0.41 -0.55 8.24 7.31 3h1aA1 VAL 28 HA 0.00 0.06 0.62 -0.75 4.13 4.06 3h1aA1 VAL 28 HB 0.00 0.03 0.05 -0.04 2.12 2.16 3h1aA1 VAL 28 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 3h1aA1 VAL 28 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 3h1aA1 MET 29 H 0.01 0.54 -0.09 -0.55 8.47 8.38 3h1aA1 MET 29 HA 0.00 0.06 0.59 -0.75 4.52 4.41 3h1aA1 MET 29 HB2 0.02 0.08 0.13 -0.04 2.15 2.33 3h1aA1 MET 29 HB3 0.01 -0.07 0.03 -0.04 2.03 1.97 3h1aA1 MET 29 HG2 0.01 -0.03 0.02 -0.04 2.63 2.58 3h1aA1 MET 29 HG3 0.01 0.15 -0.05 -0.04 2.56 2.64 3h1aA1 MET 29 HE3 0.03 0.01 -0.14 -0.04 2.10 1.95 3h1aA1 ARG 30 H 0.01 0.69 0.01 -0.55 8.46 8.61 3h1aA1 ARG 30 HA -0.00 -0.07 0.45 -0.75 4.34 3.97 3h1aA1 ARG 30 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 3h1aA1 ARG 30 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.75 3h1aA1 ARG 30 HG2 0.01 -0.07 0.16 -0.04 1.67 1.73 3h1aA1 ARG 30 HG3 0.02 0.02 0.07 -0.04 1.67 1.75 3h1aA1 ARG 30 HD2 0.02 -0.13 -0.10 -0.04 3.22 2.97 3h1aA1 ARG 30 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 3h1aA1 LYS 31 H -0.00 0.65 -0.10 -0.55 8.42 8.42 3h1aA1 LYS 31 HA -0.02 0.01 0.47 -0.75 4.32 4.04 3h1aA1 LYS 31 HB2 -0.01 0.08 0.19 -0.04 1.87 2.10 3h1aA1 LYS 31 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 3h1aA1 LYS 31 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 3h1aA1 LYS 31 HG3 -0.01 0.01 0.05 -0.04 1.46 1.48 3h1aA1 LYS 31 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.60 3h1aA1 LYS 31 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 3h1aA1 LYS 31 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3h1aA1 LYS 31 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3h1aA1 GLY 32 H -0.01 0.53 -0.09 -0.55 8.43 8.32 3h1aA1 GLY 32 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.84 3h1aA1 GLY 32 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 3h1aA1 MET 33 H -0.02 0.68 -0.13 -0.55 8.47 8.45 3h1aA1 MET 33 HA -0.05 0.04 0.46 -0.75 4.52 4.22 3h1aA1 MET 33 HB2 -0.01 0.09 0.10 -0.04 2.15 2.30 3h1aA1 MET 33 HB3 -0.02 0.01 0.07 -0.04 2.03 2.05 3h1aA1 MET 33 HG2 -0.05 -0.01 -0.01 -0.04 2.63 2.52 3h1aA1 MET 33 HG3 -0.03 0.02 0.03 -0.04 2.56 2.54 3h1aA1 MET 33 HE3 0.13 -0.00 -0.10 -0.04 2.10 2.09 3h1aA1 GLU 34 H -0.03 0.41 -0.19 -0.55 8.60 8.24 3h1aA1 GLU 34 HA -0.05 -0.06 0.53 -0.75 4.29 3.96 3h1aA1 GLU 34 HB2 -0.03 0.14 0.24 -0.04 2.09 2.40 3h1aA1 GLU 34 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.87 3h1aA1 GLU 34 HG2 -0.04 0.21 0.09 -0.04 2.34 2.56 3h1aA1 GLU 34 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 3h1aA1 LYS 35 H -0.03 0.65 0.08 -0.55 8.42 8.56 3h1aA1 LYS 35 HA -0.03 0.04 0.45 -0.75 4.32 4.03 3h1aA1 LYS 35 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 3h1aA1 LYS 35 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 3h1aA1 LYS 35 HG2 -0.02 -0.09 -0.03 -0.04 1.46 1.28 3h1aA1 LYS 35 HG3 -0.03 0.14 0.11 -0.04 1.46 1.64 3h1aA1 LYS 35 HD2 -0.03 0.10 -0.38 -0.04 1.69 1.35 3h1aA1 LYS 35 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.46 3h1aA1 LYS 35 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 3h1aA1 LYS 35 HE3 -0.02 0.03 0.00 -0.04 2.99 2.97 3h1aA1 VAL 36 H -0.07 0.39 -0.30 -0.55 8.24 7.71 3h1aA1 VAL 36 HA -0.07 0.16 0.73 -0.75 4.13 4.19 3h1aA1 VAL 36 HB -0.13 -0.07 0.14 -0.04 2.12 2.02 3h1aA1 VAL 36 HG13 -0.04 -0.00 -0.01 -0.04 0.97 0.88 3h1aA1 VAL 36 HG23 -0.11 0.03 -0.04 -0.04 0.95 0.78 3h1aA1 ALA 37 H -0.11 0.33 -0.51 -0.55 8.40 7.56 3h1aA1 ALA 37 HA -0.32 -0.06 0.40 -0.75 4.34 3.61 3h1aA1 ALA 37 HB3 -0.10 0.04 0.12 -0.04 1.41 1.43 3h1aA1 PHE 38 H -0.45 0.06 0.23 -0.55 8.34 7.62 3h1aA1 PHE 38 HA -0.05 0.10 0.75 -0.75 4.62 4.67 3h1aA1 PHE 38 HB2 -0.11 -0.11 0.09 -0.04 3.15 2.97 3h1aA1 PHE 38 HB3 -0.08 0.06 0.05 -0.04 3.06 3.06 3h1aA1 PHE 38 HD2 -0.14 0.01 0.10 -0.04 7.28 7.21 3h1aA1 PHE 38 HE2 -0.10 0.04 0.09 -0.04 7.38 7.36 3h1aA1 PHE 38 HZ 0.20 -0.05 0.03 -0.04 7.32 7.46 3h1aA1 LYS 39 H 0.14 0.12 0.13 -0.55 8.42 8.25 3h1aA1 LYS 39 HA 0.05 0.04 0.60 -0.75 4.32 4.25 3h1aA1 LYS 39 HB2 0.05 -0.05 0.09 -0.04 1.87 1.91 3h1aA1 LYS 39 HB3 0.03 0.13 -0.01 -0.04 1.79 1.90 3h1aA1 LYS 39 HG2 0.03 0.02 0.03 -0.04 1.46 1.51 3h1aA1 LYS 39 HG3 0.04 0.03 0.06 -0.04 1.46 1.55 3h1aA1 LYS 39 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 3h1aA1 LYS 39 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3h1aA1 LYS 39 HE2 0.02 0.10 0.01 -0.04 2.99 3.08 3h1aA1 LYS 39 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 3h1aA1 ALA 40 H 0.03 0.10 0.10 -0.55 8.40 8.08 3h1aA1 ALA 40 HA 0.05 0.00 0.53 -0.75 4.34 4.17 3h1aA1 ALA 40 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.34 3h1aA1 ALA 41 H 0.04 0.07 0.12 -0.55 8.40 8.08 3h1aA1 ALA 41 HA 0.02 0.09 0.39 -0.75 4.34 4.08 3h1aA1 ALA 41 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3h1aA1 ASP 42 H 0.01 0.14 0.14 -0.55 8.40 8.14 3h1aA1 ASP 42 HA 0.01 0.30 0.46 -0.75 4.63 4.65 3h1aA1 ASP 42 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 3h1aA1 ASP 42 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 3h1aA1 ASP 43 H 0.01 -0.04 -0.49 -0.55 8.40 7.33 3h1aA1 ASP 43 HA 0.01 0.25 0.83 -0.75 4.63 4.97 3h1aA1 ASP 43 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 3h1aA1 ASP 43 HB3 0.01 -0.02 0.01 -0.04 2.70 2.65 3h1aA1 ILE 44 H 0.01 0.34 -0.36 -0.55 8.25 7.69 3h1aA1 ILE 44 HA 0.02 0.13 0.60 -0.75 4.18 4.17 3h1aA1 ILE 44 HB 0.02 0.13 0.05 -0.04 1.89 2.05 3h1aA1 ILE 44 HG12 0.01 -0.10 -0.02 -0.04 1.49 1.33 3h1aA1 ILE 44 HG13 0.01 -0.09 0.01 -0.04 1.21 1.10 3h1aA1 ILE 44 HG23 0.03 -0.02 -0.28 -0.04 0.93 0.61 3h1aA1 ILE 44 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 3h1aA1 GLN 45 H 0.03 0.66 0.25 -0.55 8.47 8.86 3h1aA1 GLN 45 HA 0.03 0.13 0.76 -0.75 4.36 4.53 3h1aA1 GLN 45 HB2 0.02 0.06 0.04 -0.04 2.15 2.22 3h1aA1 GLN 45 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 3h1aA1 GLN 45 HG2 0.04 0.01 -0.09 -0.04 2.40 2.31 3h1aA1 GLN 45 HG3 0.02 0.00 0.05 -0.04 2.39 2.43 3h1aA1 GLN 45 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3h1aA1 GLN 45 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 3h1aA1 VAL 46 H 0.05 0.25 0.21 -0.55 8.24 8.20 3h1aA1 VAL 46 HA 0.10 0.39 1.06 -0.75 4.13 4.92 3h1aA1 VAL 46 HB 0.04 0.00 -0.04 -0.04 2.12 2.08 3h1aA1 VAL 46 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 3h1aA1 VAL 46 HG23 0.04 0.00 -0.20 -0.04 0.95 0.75 3h1aA1 GLU 47 H 0.17 0.59 0.31 -0.55 8.60 9.13 3h1aA1 GLU 47 HA 0.09 0.09 0.82 -0.75 4.29 4.54 3h1aA1 GLU 47 HB2 0.12 0.03 -0.06 -0.04 2.09 2.15 3h1aA1 GLU 47 HB3 0.29 -0.05 0.11 -0.04 1.99 2.30 3h1aA1 GLU 47 HG2 0.17 0.19 -0.22 -0.04 2.34 2.44 3h1aA1 GLU 47 HG3 0.11 -0.02 0.05 -0.04 2.34 2.44 3h1aA1 GLN 48 H 0.06 0.12 0.17 -0.55 8.47 8.28 3h1aA1 GLN 48 HA 0.01 0.18 0.67 -0.75 4.36 4.47 3h1aA1 GLN 48 HB2 0.02 -0.02 0.13 -0.04 2.15 2.25 3h1aA1 GLN 48 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 3h1aA1 GLN 48 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 3h1aA1 GLN 48 HG3 0.02 -0.04 0.04 -0.04 2.39 2.37 3h1aA1 GLN 48 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 3h1aA1 GLN 48 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 3h1aA1 VAL 49 H -0.07 0.70 0.49 -0.55 8.24 8.81 3h1aA1 VAL 49 HA 0.02 0.11 0.75 -0.75 4.13 4.26 3h1aA1 VAL 49 HB -0.13 0.06 -0.11 -0.04 2.12 1.91 3h1aA1 VAL 49 HG13 0.30 0.02 -0.19 -0.04 0.97 1.05 3h1aA1 VAL 49 HG23 -0.33 -0.00 -0.26 -0.04 0.95 0.32 3h1aA1 THR 50 H -0.06 0.20 0.14 -0.55 8.28 8.01 3h1aA1 THR 50 HA -0.20 0.37 0.98 -0.75 4.39 4.79 3h1aA1 THR 50 HB -0.11 0.02 -0.16 -0.04 4.32 4.03 3h1aA1 THR 50 HG23 -0.05 -0.00 -0.15 -0.04 1.22 0.98 3h1aA1 VAL 51 H -0.33 0.67 0.08 -0.55 8.24 8.11 3h1aA1 VAL 51 HA -1.00 0.12 0.73 -0.75 4.13 3.23 3h1aA1 VAL 51 HB -0.56 0.02 -0.05 -0.04 2.12 1.49 3h1aA1 VAL 51 HG13 -0.76 0.02 -0.13 -0.04 0.97 0.05 3h1aA1 VAL 51 HG23 -1.57 0.00 -0.37 -0.04 0.95 -1.03 3h1aA1 ALA 52 H -0.24 0.20 0.06 -0.55 8.40 7.86 3h1aA1 ALA 52 HA -0.03 0.04 0.30 -0.75 4.34 3.89 3h1aA1 ALA 52 HB3 -0.04 0.06 -0.07 -0.04 1.41 1.31 3h1aA1 GLY 53 H -0.09 0.03 -0.32 -0.55 8.43 7.51 3h1aA1 GLY 53 HA2 -0.06 -0.03 0.20 -0.51 4.01 3.60 3h1aA1 GLY 53 HA3 -0.06 0.07 0.22 -0.51 4.01 3.73 3h1aA1 CYS 54 H -0.15 0.39 -0.37 -0.55 8.50 7.82 3h1aA1 CYS 54 HA -0.09 0.14 0.91 -0.75 4.58 4.79 3h1aA1 CYS 54 HB2 -0.14 0.04 -0.01 -0.04 2.97 2.82 3h1aA1 CYS 54 HB3 -0.09 0.14 -0.10 -0.04 2.97 2.88 3h1aA1 ALA 55 H -0.08 0.13 0.18 -0.55 8.40 8.08 3h1aA1 ALA 55 HA -0.10 0.12 0.71 -0.75 4.34 4.32 3h1aA1 ALA 55 HB3 -0.06 -0.01 0.16 -0.04 1.41 1.46 3h1aA1 ALA 56 H -0.13 0.59 0.48 -0.55 8.40 8.79 3h1aA1 ALA 56 HA -0.13 0.10 0.49 -0.75 4.34 4.04 3h1aA1 ALA 56 HB3 -0.32 -0.01 -0.17 -0.04 1.41 0.88 3h1aA1 GLU 57 H -0.12 0.44 0.26 -0.55 8.60 8.64 3h1aA1 GLU 57 HA -0.03 0.30 0.91 -0.75 4.29 4.71 3h1aA1 GLU 57 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.02 3h1aA1 GLU 57 HB3 0.04 0.12 -0.13 -0.04 1.99 1.99 3h1aA1 GLU 57 HG2 0.01 0.02 -0.14 -0.04 2.34 2.19 3h1aA1 GLU 57 HG3 -0.03 -0.08 -0.24 -0.04 2.34 1.95 3h1aA1 TRP 58 H 0.18 0.58 0.26 -0.55 7.97 8.44 3h1aA1 TRP 58 HA 0.05 0.23 0.80 -0.75 4.62 4.95 3h1aA1 TRP 58 HB2 0.06 -0.02 0.22 -0.04 3.23 3.45 3h1aA1 TRP 58 HB3 0.06 0.02 -0.07 -0.04 3.23 3.20 3h1aA1 TRP 58 HD1 0.13 0.01 -0.07 -0.04 7.22 7.25 3h1aA1 TRP 58 HE1 0.41 0.01 -0.08 -0.04 10.20 10.50 3h1aA1 TRP 58 HE3 0.06 0.05 -0.29 -0.04 7.59 7.36 3h1aA1 TRP 58 HZ2 0.43 0.02 -0.08 -0.04 7.44 7.77 3h1aA1 TRP 58 HZ3 -0.05 0.03 -0.25 -0.04 7.13 6.82 3h1aA1 TRP 58 HH2 -0.45 0.05 -0.11 -0.04 7.19 6.63 3h1aA1 VAL 59 H 0.32 0.71 0.25 -0.55 8.24 8.98 3h1aA1 VAL 59 HA 0.11 0.20 0.87 -0.75 4.13 4.56 3h1aA1 VAL 59 HB 0.09 0.02 0.15 -0.04 2.12 2.33 3h1aA1 VAL 59 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 3h1aA1 VAL 59 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.76 3h1aA1 ARG 60 H 0.08 0.77 0.23 -0.55 8.46 9.00 3h1aA1 ARG 60 HA 0.07 0.11 0.93 -0.75 4.34 4.70 3h1aA1 ARG 60 HB2 0.03 -0.03 0.10 -0.04 1.90 1.97 3h1aA1 ARG 60 HB3 0.01 0.14 -0.06 -0.04 1.80 1.85 3h1aA1 ARG 60 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 3h1aA1 ARG 60 HG3 0.07 -0.09 -0.31 -0.04 1.67 1.29 3h1aA1 ARG 60 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.04 3h1aA1 ARG 60 HD3 -0.09 0.04 -0.09 -0.04 3.22 3.04 3h1aA1 ALA 61 H 0.04 0.12 0.03 -0.55 8.40 8.04 3h1aA1 ALA 61 HA 0.02 0.05 0.63 -0.75 4.34 4.28 3h1aA1 ALA 61 HB3 0.01 0.06 -0.04 -0.04 1.41 1.40 3h1aA1 PRO 62 HA 0.00 0.06 0.62 -0.51 4.44 4.61 3h1aA1 PRO 62 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 3h1aA1 PRO 62 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 3h1aA1 PRO 62 HG2 0.01 -0.02 0.05 -0.04 2.03 2.02 3h1aA1 PRO 62 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 3h1aA1 PRO 62 HD2 0.01 0.04 0.14 -0.04 3.68 3.82 3h1aA1 PRO 62 HD3 0.01 0.16 0.06 -0.04 3.65 3.83 3h1aA1 GLY 63 H -0.00 0.09 0.10 -0.55 8.43 8.07 3h1aA1 GLY 63 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.72 3h1aA1 GLY 63 HA3 0.01 0.13 0.44 -0.51 4.01 4.09 3h1aA1 CYS 64 H -0.01 0.06 -0.23 -0.55 8.50 7.78 3h1aA1 CYS 64 HA 0.00 0.19 0.10 -0.75 4.58 4.12 3h1aA1 CYS 64 HB2 -0.02 -0.06 -0.06 -0.04 2.97 2.78 3h1aA1 CYS 64 HB3 -0.03 0.04 -0.23 -0.04 2.97 2.71 3h1aA1 GLN 65 H -0.05 0.76 0.31 -0.55 8.47 8.95 3h1aA1 GLN 65 HA -0.08 -0.02 0.71 -0.75 4.36 4.21 3h1aA1 GLN 65 HB2 -0.15 0.13 0.25 -0.04 2.15 2.34 3h1aA1 GLN 65 HB3 -0.17 0.05 0.04 -0.04 2.02 1.89 3h1aA1 GLN 65 HG2 -0.06 0.07 0.09 -0.04 2.40 2.46 3h1aA1 GLN 65 HG3 -0.09 -0.05 0.06 -0.04 2.39 2.26 3h1aA1 GLN 65 HE21 -0.01 -0.10 -0.06 -0.04 6.97 6.75 3h1aA1 GLN 65 HE22 -0.00 0.11 0.08 -0.04 7.69 7.83 3h1aA1 ALA 66 H -0.10 0.08 0.17 -0.55 8.40 8.00 3h1aA1 ALA 66 HA -0.10 0.11 0.69 -0.75 4.34 4.28 3h1aA1 ALA 66 HB3 -0.12 -0.01 0.10 -0.04 1.41 1.35 3h1aA1 GLY 67 H -0.06 0.15 0.11 -0.55 8.43 8.09 3h1aA1 GLY 67 HA2 -0.19 -0.01 0.33 -0.51 4.01 3.62 3h1aA1 GLY 67 HA3 -0.21 0.17 0.71 -0.51 4.01 4.17 3h1aA1 LYS 68 H -0.12 0.22 -0.38 -0.55 8.42 7.59 3h1aA1 LYS 68 HA -0.18 0.41 1.04 -0.75 4.32 4.83 3h1aA1 LYS 68 HB2 -0.49 0.00 0.09 -0.04 1.87 1.44 3h1aA1 LYS 68 HB3 -1.23 0.04 0.12 -0.04 1.79 0.68 3h1aA1 LYS 68 HG2 -0.71 0.08 -0.07 -0.04 1.46 0.72 3h1aA1 LYS 68 HG3 -0.58 -0.07 -0.22 -0.04 1.46 0.54 3h1aA1 LYS 68 HD2 -1.03 0.01 -0.01 -0.04 1.69 0.61 3h1aA1 LYS 68 HD3 -1.75 0.06 0.02 -0.04 1.68 -0.03 3h1aA1 LYS 68 HE2 -0.24 0.02 -0.03 -0.04 2.99 2.70 3h1aA1 LYS 68 HE3 -0.55 -0.02 -0.03 -0.04 2.99 2.35 3h1aA1 ALA 69 H 0.03 0.60 0.35 -0.55 8.40 8.83 3h1aA1 ALA 69 HA 0.14 0.25 0.44 -0.75 4.34 4.42 3h1aA1 ALA 69 HB3 -0.19 -0.02 -0.08 -0.04 1.41 1.08 3h1aA1 ILE 70 H 0.25 0.38 0.27 -0.55 8.25 8.61 3h1aA1 ILE 70 HA 0.24 0.29 0.90 -0.75 4.18 4.85 3h1aA1 ILE 70 HB 0.20 -0.13 0.06 -0.04 1.89 1.99 3h1aA1 ILE 70 HG12 0.29 0.04 -0.22 -0.04 1.49 1.55 3h1aA1 ILE 70 HG13 0.38 -0.02 -0.49 -0.04 1.21 1.03 3h1aA1 ILE 70 HG23 0.19 -0.02 -0.32 -0.04 0.93 0.74 3h1aA1 ILE 70 HD13 0.20 -0.00 -0.28 -0.04 0.88 0.76 3h1aA1 LEU 71 H 0.13 0.57 0.32 -0.55 8.37 8.85 3h1aA1 LEU 71 HA 0.04 0.10 0.92 -0.75 4.35 4.65 3h1aA1 LEU 71 HB2 0.13 0.04 0.11 -0.04 1.64 1.88 3h1aA1 LEU 71 HB3 0.05 0.01 0.26 -0.04 1.64 1.92 3h1aA1 LEU 71 HG -0.03 -0.06 -0.26 -0.04 1.64 1.24 3h1aA1 LEU 71 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 3h1aA1 LEU 71 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 3h1aA1 TYR 72 H 0.10 0.83 0.28 -0.55 8.29 8.96 3h1aA1 TYR 72 HA -0.02 0.37 1.22 -0.75 4.56 5.38 3h1aA1 TYR 72 HB2 0.02 0.00 -0.15 -0.04 3.06 2.89 3h1aA1 TYR 72 HB3 0.00 -0.05 -0.01 -0.04 2.98 2.88 3h1aA1 TYR 72 HD2 0.00 -0.00 -0.28 -0.04 7.15 6.82 3h1aA1 TYR 72 HE2 -0.01 -0.07 -0.23 -0.04 6.85 6.49 3h1aA1 LEU 73 H -0.89 0.75 0.41 -0.55 8.37 8.09 3h1aA1 LEU 73 HA -0.08 0.14 0.96 -0.75 4.35 4.61 3h1aA1 LEU 73 HB2 -0.36 0.01 0.10 -0.04 1.64 1.35 3h1aA1 LEU 73 HB3 -0.35 -0.01 -0.01 -0.04 1.64 1.23 3h1aA1 LEU 73 HG -0.21 0.01 -0.35 -0.04 1.64 1.05 3h1aA1 LEU 73 HD13 -0.21 -0.01 -0.21 -0.04 0.93 0.46 3h1aA1 LEU 73 HD23 -0.17 0.03 -0.11 -0.04 0.89 0.60 3h1aA1 HIS 74 H 0.02 0.26 0.16 -0.55 8.41 8.30 3h1aA1 HIS 74 HA -0.17 -0.05 0.25 -0.75 4.63 3.91 3h1aA1 HIS 74 HB2 -1.41 -0.04 0.09 -0.04 3.26 1.87 3h1aA1 HIS 74 HB3 -0.18 0.04 0.02 -0.04 3.20 3.04 3h1aA1 HIS 74 HD2 -0.19 0.27 0.04 -0.04 6.97 7.04 3h1aA1 HIS 74 HE1 -0.30 0.36 -0.19 -0.04 7.75 7.57 3h1aA1 GLY 75 H -0.06 0.04 0.22 -0.55 8.43 8.08 3h1aA1 GLY 75 HA2 -0.07 -0.14 0.85 -0.51 4.01 4.13 3h1aA1 GLY 75 HA3 0.09 -0.01 0.45 -0.51 4.01 4.04 3h1aA1 GLY 76 H 0.10 -0.13 0.27 -0.55 8.43 8.12 3h1aA1 GLY 76 HA2 0.10 0.07 0.25 -0.51 4.01 3.92 3h1aA1 GLY 76 HA3 0.12 0.49 0.46 -0.51 4.01 4.56 3h1aA1 GLY 77 H 0.09 -0.19 0.26 -0.55 8.43 8.05 3h1aA1 GLY 77 HA2 0.39 -0.01 0.40 -0.51 4.01 4.28 3h1aA1 GLY 77 HA3 0.19 0.14 0.35 -0.51 4.01 4.18 3h1aA1 TYR 78 H -0.10 0.05 -0.37 -0.55 8.29 7.32 3h1aA1 TYR 78 HA 0.02 0.08 0.22 -0.75 4.56 4.14 3h1aA1 TYR 78 HB2 -0.31 0.32 0.32 -0.04 3.06 3.35 3h1aA1 TYR 78 HB3 -0.64 -0.01 0.24 -0.04 2.98 2.53 3h1aA1 TYR 78 HD2 -0.37 0.04 -0.15 -0.04 7.15 6.64 3h1aA1 TYR 78 HE2 -0.39 -0.01 -0.03 -0.04 6.85 6.39 3h1aA1 VAL 79 H 0.12 0.20 -0.20 -0.55 8.24 7.82 3h1aA1 VAL 79 HA 0.13 0.34 1.02 -0.75 4.13 4.87 3h1aA1 VAL 79 HB 0.10 0.04 0.06 -0.04 2.12 2.27 3h1aA1 VAL 79 HG13 0.18 0.01 -0.30 -0.04 0.97 0.82 3h1aA1 VAL 79 HG23 0.10 -0.04 -0.11 -0.04 0.95 0.86 3h1aA1 MET 80 H 0.08 0.26 0.23 -0.55 8.47 8.50 3h1aA1 MET 80 HA 0.03 0.18 0.64 -0.75 4.52 4.62 3h1aA1 MET 80 HB2 0.02 -0.13 0.18 -0.04 2.15 2.18 3h1aA1 MET 80 HB3 0.04 0.08 -0.05 -0.04 2.03 2.05 3h1aA1 MET 80 HG2 0.06 0.07 -0.05 -0.04 2.63 2.67 3h1aA1 MET 80 HG3 0.06 -0.12 -0.02 -0.04 2.56 2.44 3h1aA1 MET 80 HE3 0.04 0.00 -0.07 -0.04 2.10 2.02 3h1aA1 GLY 81 H 0.00 0.08 0.13 -0.55 8.43 8.10 3h1aA1 GLY 81 HA2 -0.04 -0.04 0.39 -0.51 4.01 3.81 3h1aA1 GLY 81 HA3 0.03 0.34 0.80 -0.51 4.01 4.66 3h1aA1 SER 82 H -0.52 0.26 0.20 -0.55 8.46 7.85 3h1aA1 SER 82 HA -0.44 0.22 0.50 -0.75 4.49 4.01 3h1aA1 SER 82 HB2 -0.14 -0.01 0.12 -0.04 3.95 3.88 3h1aA1 SER 82 HB3 -0.15 0.25 -0.30 -0.04 3.93 3.69 3h1aA1 ILE 83 H -0.16 0.24 0.09 -0.55 8.25 7.86 3h1aA1 ILE 83 HA -0.08 0.12 0.37 -0.75 4.18 3.84 3h1aA1 ILE 83 HB -0.07 -0.04 0.06 -0.04 1.89 1.80 3h1aA1 ILE 83 HG12 -0.06 0.22 -0.09 -0.04 1.49 1.53 3h1aA1 ILE 83 HG13 -0.09 -0.06 -0.05 -0.04 1.21 0.97 3h1aA1 ILE 83 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.68 3h1aA1 ILE 83 HD13 -0.07 0.02 -0.23 -0.04 0.88 0.56 3h1aA1 ASN 84 H -0.08 0.09 -0.17 -0.55 8.53 7.82 3h1aA1 ASN 84 HA -0.03 0.10 0.41 -0.75 4.76 4.49 3h1aA1 ASN 84 HB2 -0.04 0.01 0.05 -0.04 2.88 2.86 3h1aA1 ASN 84 HB3 -0.05 -0.03 0.03 -0.04 2.79 2.69 3h1aA1 ASN 84 HD21 -0.04 0.18 -0.06 -0.04 7.03 7.07 3h1aA1 ASN 84 HD22 -0.05 -0.08 -0.09 -0.04 7.74 7.48 3h1aA1 THR 85 H -0.07 0.02 -0.24 -0.55 8.28 7.44 3h1aA1 THR 85 HA -0.08 0.19 0.41 -0.75 4.39 4.16 3h1aA1 THR 85 HB -0.04 0.02 0.02 -0.04 4.32 4.29 3h1aA1 THR 85 HG23 -0.05 0.06 -0.11 -0.04 1.22 1.07 3h1aA1 HIS 86 H 0.05 0.36 -0.35 -0.55 8.41 7.93 3h1aA1 HIS 86 HA -0.07 0.15 0.75 -0.75 4.63 4.72 3h1aA1 HIS 86 HB2 -0.04 0.17 0.04 -0.04 3.26 3.40 3h1aA1 HIS 86 HB3 -0.03 -0.06 0.04 -0.04 3.20 3.11 3h1aA1 HIS 86 HD2 0.18 -0.00 -0.01 -0.04 6.97 7.09 3h1aA1 HIS 86 HE1 0.03 0.05 -0.13 -0.04 7.75 7.65 3h1aA1 ARG 87 H -0.01 0.34 -0.19 -0.55 8.46 8.05 3h1aA1 ARG 87 HA -0.02 0.02 0.25 -0.75 4.34 3.84 3h1aA1 ARG 87 HB2 -0.01 0.12 0.06 -0.04 1.90 2.03 3h1aA1 ARG 87 HB3 -0.00 0.06 0.09 -0.04 1.80 1.91 3h1aA1 ARG 87 HG2 0.01 -0.05 -0.18 -0.04 1.67 1.41 3h1aA1 ARG 87 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 3h1aA1 ARG 87 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 3h1aA1 ARG 87 HD3 0.02 0.04 -0.10 -0.04 3.22 3.14 3h1aA1 SER 88 H 0.00 0.26 -0.28 -0.55 8.46 7.89 3h1aA1 SER 88 HA 0.05 -0.01 0.34 -0.75 4.49 4.11 3h1aA1 SER 88 HB2 0.10 0.20 -0.44 -0.04 3.95 3.77 3h1aA1 SER 88 HB3 0.09 0.01 0.02 -0.04 3.93 4.01 3h1aA1 MET 89 H 0.02 0.19 -0.04 -0.55 8.47 8.09 3h1aA1 MET 89 HA -0.01 0.07 0.41 -0.75 4.52 4.23 3h1aA1 MET 89 HB2 -0.04 0.05 0.09 -0.04 2.15 2.21 3h1aA1 MET 89 HB3 -0.12 0.07 0.00 -0.04 2.03 1.93 3h1aA1 MET 89 HG2 -0.12 0.00 -0.19 -0.04 2.63 2.29 3h1aA1 MET 89 HG3 0.00 0.08 -0.25 -0.04 2.56 2.35 3h1aA1 MET 89 HE3 -0.12 0.02 -0.03 -0.04 2.10 1.93 3h1aA1 VAL 90 H -0.14 0.49 -0.36 -0.55 8.24 7.68 3h1aA1 VAL 90 HA -0.33 0.02 0.41 -0.75 4.13 3.48 3h1aA1 VAL 90 HB -0.16 0.15 0.01 -0.04 2.12 2.07 3h1aA1 VAL 90 HG13 -0.13 0.00 -0.20 -0.04 0.97 0.61 3h1aA1 VAL 90 HG23 -0.85 -0.01 -0.09 -0.04 0.95 -0.04 3h1aA1 GLY 91 H -0.06 0.51 -0.10 -0.55 8.43 8.23 3h1aA1 GLY 91 HA2 -0.02 0.01 0.47 -0.51 4.01 3.96 3h1aA1 GLY 91 HA3 -0.02 0.08 0.34 -0.51 4.01 3.89 3h1aA1 GLU 92 H -0.14 0.36 -0.35 -0.55 8.60 7.92 3h1aA1 GLU 92 HA -0.10 0.04 0.48 -0.75 4.29 3.95 3h1aA1 GLU 92 HB2 -0.39 0.13 0.09 -0.04 2.09 1.89 3h1aA1 GLU 92 HB3 -0.28 -0.03 0.02 -0.04 1.99 1.66 3h1aA1 GLU 92 HG2 -0.39 0.11 -0.01 -0.04 2.34 2.02 3h1aA1 GLU 92 HG3 -0.93 -0.03 -0.03 -0.04 2.34 1.31 3h1aA1 ILE 93 H -0.12 0.27 -0.24 -0.55 8.25 7.61 3h1aA1 ILE 93 HA -0.03 0.04 0.50 -0.75 4.18 3.93 3h1aA1 ILE 93 HB -0.12 0.05 0.11 -0.04 1.89 1.88 3h1aA1 ILE 93 HG12 -0.06 -0.04 -0.01 -0.04 1.49 1.33 3h1aA1 ILE 93 HG13 -0.13 0.20 0.04 -0.04 1.21 1.28 3h1aA1 ILE 93 HG23 0.03 0.00 -0.16 -0.04 0.93 0.76 3h1aA1 ILE 93 HD13 -0.15 -0.04 -0.13 -0.04 0.88 0.51 3h1aA1 SER 94 H -0.03 0.66 -0.13 -0.55 8.46 8.42 3h1aA1 SER 94 HA 0.08 0.26 0.54 -0.75 4.49 4.61 3h1aA1 SER 94 HB2 0.06 0.00 0.18 -0.04 3.95 4.15 3h1aA1 SER 94 HB3 0.02 0.07 0.22 -0.04 3.93 4.20 3h1aA1 ARG 95 H -0.01 0.44 -0.11 -0.55 8.46 8.22 3h1aA1 ARG 95 HA 0.02 0.12 0.26 -0.75 4.34 3.98 3h1aA1 ARG 95 HB2 -0.02 -0.02 0.14 -0.04 1.90 1.96 3h1aA1 ARG 95 HB3 -0.02 0.07 0.14 -0.04 1.80 1.94 3h1aA1 ARG 95 HG2 0.01 0.03 -0.12 -0.04 1.67 1.55 3h1aA1 ARG 95 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 3h1aA1 ARG 95 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3h1aA1 ARG 95 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3h1aA1 ALA 96 H 0.01 0.50 -0.16 -0.55 8.40 8.20 3h1aA1 ALA 96 HA 0.04 0.00 0.23 -0.75 4.34 3.85 3h1aA1 ALA 96 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 3h1aA1 SER 97 H 0.07 0.45 -0.26 -0.55 8.46 8.18 3h1aA1 SER 97 HA 0.14 0.21 0.82 -0.75 4.49 4.91 3h1aA1 SER 97 HB2 0.19 -0.03 0.07 -0.04 3.95 4.14 3h1aA1 SER 97 HB3 0.09 -0.13 0.05 -0.04 3.93 3.90 3h1aA1 GLN 98 H 0.09 0.40 -0.36 -0.55 8.47 8.05 3h1aA1 GLN 98 HA 0.06 0.05 0.10 -0.75 4.36 3.81 3h1aA1 GLN 98 HB2 0.10 0.08 0.01 -0.04 2.15 2.29 3h1aA1 GLN 98 HB3 0.04 0.19 0.22 -0.04 2.02 2.42 3h1aA1 GLN 98 HG2 0.05 0.03 -0.01 -0.04 2.40 2.42 3h1aA1 GLN 98 HG3 0.08 0.02 -0.39 -0.04 2.39 2.06 3h1aA1 GLN 98 HE21 0.05 -0.09 -0.04 -0.04 6.97 6.85 3h1aA1 GLN 98 HE22 0.06 0.05 -0.07 -0.04 7.69 7.69 3h1aA1 ALA 99 H 0.15 0.25 -0.35 -0.55 8.40 7.90 3h1aA1 ALA 99 HA 0.01 0.14 0.66 -0.75 4.34 4.40 3h1aA1 ALA 99 HB3 0.29 0.01 -0.22 -0.04 1.41 1.45 3h1aA1 ALA 100 H 0.03 0.27 0.04 -0.55 8.40 8.19 3h1aA1 ALA 100 HA 0.12 0.08 0.67 -0.75 4.34 4.45 3h1aA1 ALA 100 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 3h1aA1 ALA 101 H 0.22 0.69 0.38 -0.55 8.40 9.14 3h1aA1 ALA 101 HA 0.23 0.12 1.04 -0.75 4.34 4.98 3h1aA1 ALA 101 HB3 0.10 -0.01 -0.00 -0.04 1.41 1.46 3h1aA1 LEU 102 H 0.08 0.84 0.38 -0.55 8.37 9.13 3h1aA1 LEU 102 HA -0.42 0.18 0.95 -0.75 4.35 4.31 3h1aA1 LEU 102 HB2 -0.63 0.03 0.11 -0.04 1.64 1.11 3h1aA1 LEU 102 HB3 -0.20 -0.06 0.32 -0.04 1.64 1.65 3h1aA1 LEU 102 HG -0.60 0.04 -0.05 -0.04 1.64 0.99 3h1aA1 LEU 102 HD13 -0.33 -0.02 -0.16 -0.04 0.93 0.39 3h1aA1 LEU 102 HD23 -1.30 0.00 -0.18 -0.04 0.89 -0.63 3h1aA1 LEU 103 H -0.12 0.87 0.28 -0.55 8.37 8.85 3h1aA1 LEU 103 HA 0.09 0.20 0.92 -0.75 4.35 4.81 3h1aA1 LEU 103 HB2 0.03 0.00 -0.08 -0.04 1.64 1.54 3h1aA1 LEU 103 HB3 -0.01 0.01 0.17 -0.04 1.64 1.77 3h1aA1 LEU 103 HG 0.01 -0.09 -0.16 -0.04 1.64 1.35 3h1aA1 LEU 103 HD13 0.18 0.02 -0.14 -0.04 0.93 0.95 3h1aA1 LEU 103 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 3h1aA1 LEU 104 H 0.05 0.46 0.24 -0.55 8.37 8.58 3h1aA1 LEU 104 HA -0.09 0.09 0.39 -0.75 4.35 3.99 3h1aA1 LEU 104 HB2 -0.02 0.08 0.08 -0.04 1.64 1.73 3h1aA1 LEU 104 HB3 0.11 -0.08 0.09 -0.04 1.64 1.71 3h1aA1 LEU 104 HG -0.08 0.02 -0.10 -0.04 1.64 1.44 3h1aA1 LEU 104 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.71 3h1aA1 LEU 104 HD23 -0.15 0.03 -0.13 -0.04 0.89 0.60 3h1aA1 ASP 105 H -0.07 0.66 0.24 -0.55 8.40 8.68 3h1aA1 ASP 105 HA -0.07 0.04 0.77 -0.75 4.63 4.62 3h1aA1 ASP 105 HB2 -0.09 -0.18 0.07 -0.04 2.71 2.47 3h1aA1 ASP 105 HB3 -0.08 0.20 0.22 -0.04 2.70 2.99 3h1aA1 TYR 106 H -0.15 0.20 -0.22 -0.55 8.29 7.58 3h1aA1 TYR 106 HA -0.06 0.09 0.27 -0.75 4.56 4.11 3h1aA1 TYR 106 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 3h1aA1 TYR 106 HB3 -0.07 -0.01 -0.05 -0.04 2.98 2.81 3h1aA1 TYR 106 HD2 -0.08 0.20 -0.19 -0.04 7.15 7.05 3h1aA1 TYR 106 HE2 -0.40 -0.10 -0.05 -0.04 6.85 6.26 3h1aA1 ARG 107 H 0.14 0.07 0.06 -0.55 8.46 8.18 3h1aA1 ARG 107 HA -0.00 0.05 0.18 -0.75 4.34 3.81 3h1aA1 ARG 107 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 3h1aA1 ARG 107 HB3 0.01 0.07 -0.05 -0.04 1.80 1.79 3h1aA1 ARG 107 HG2 -0.63 0.01 0.01 -0.04 1.67 1.02 3h1aA1 ARG 107 HG3 -0.19 0.02 0.01 -0.04 1.67 1.47 3h1aA1 ARG 107 HD2 -0.50 0.01 -0.02 -0.04 3.22 2.67 3h1aA1 ARG 107 HD3 -0.36 0.02 -0.01 -0.04 3.22 2.83 3h1aA1 LEU 108 H 0.19 0.08 0.15 -0.55 8.37 8.25 3h1aA1 LEU 108 HA 0.22 0.18 0.84 -0.75 4.35 4.84 3h1aA1 LEU 108 HB2 0.09 -0.10 0.04 -0.04 1.64 1.63 3h1aA1 LEU 108 HB3 0.10 0.17 -0.08 -0.04 1.64 1.78 3h1aA1 LEU 108 HG -0.09 0.13 -0.20 -0.04 1.64 1.43 3h1aA1 LEU 108 HD13 0.00 0.04 -0.28 -0.04 0.93 0.64 3h1aA1 LEU 108 HD23 -0.08 -0.03 -0.38 -0.04 0.89 0.36 3h1aA1 ALA 109 H 0.25 0.60 0.32 -0.55 8.40 9.02 3h1aA1 ALA 109 HA 0.13 -0.13 0.48 -0.75 4.34 4.07 3h1aA1 ALA 109 HB3 0.28 0.08 -0.02 -0.04 1.41 1.71 3h1aA1 PRO 110 HA 0.08 0.22 0.32 -0.51 4.44 4.55 3h1aA1 PRO 110 HB2 0.02 0.04 0.10 -0.04 2.28 2.39 3h1aA1 PRO 110 HB3 0.05 0.02 0.16 -0.04 2.02 2.21 3h1aA1 PRO 110 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 3h1aA1 PRO 110 HG3 0.03 -0.03 0.09 -0.04 2.03 2.08 3h1aA1 PRO 110 HD2 0.05 0.11 0.44 -0.04 3.68 4.23 3h1aA1 PRO 110 HD3 0.07 0.04 0.10 -0.04 3.65 3.82 3h1aA1 GLU 111 H -0.02 0.19 -0.06 -0.55 8.60 8.17 3h1aA1 GLU 111 HA -0.15 0.06 0.52 -0.75 4.29 3.96 3h1aA1 GLU 111 HB2 -0.29 0.09 0.10 -0.04 2.09 1.95 3h1aA1 GLU 111 HB3 -0.46 -0.02 0.06 -0.04 1.99 1.53 3h1aA1 GLU 111 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.23 3h1aA1 GLU 111 HG3 -0.08 -0.02 0.01 -0.04 2.34 2.21 3h1aA1 HIS 112 H 0.01 0.41 -0.05 -0.55 8.41 8.24 3h1aA1 HIS 112 HA 0.03 0.21 0.77 -0.75 4.63 4.88 3h1aA1 HIS 112 HB2 0.09 -0.08 -0.11 -0.04 3.26 3.11 3h1aA1 HIS 112 HB3 0.04 -0.02 -0.00 -0.04 3.20 3.18 3h1aA1 HIS 112 HD2 0.04 -0.02 0.03 -0.04 6.97 6.98 3h1aA1 HIS 112 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 3h1aA1 PRO 113 HA 0.15 0.05 0.55 -0.51 4.44 4.68 3h1aA1 PRO 113 HB2 -0.03 0.13 -0.03 -0.04 2.28 2.31 3h1aA1 PRO 113 HB3 0.01 0.16 0.07 -0.04 2.02 2.22 3h1aA1 PRO 113 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 3h1aA1 PRO 113 HG3 0.03 0.09 -0.01 -0.04 2.03 2.10 3h1aA1 PRO 113 HD2 0.01 0.07 0.05 -0.04 3.68 3.77 3h1aA1 PRO 113 HD3 -0.00 0.26 -0.36 -0.04 3.65 3.50 3h1aA1 PHE 114 H -0.35 0.67 0.29 -0.55 8.34 8.39 3h1aA1 PHE 114 HA -0.36 -0.22 0.50 -0.75 4.62 3.78 3h1aA1 PHE 114 HB2 -2.28 -0.04 0.05 -0.04 3.15 0.83 3h1aA1 PHE 114 HB3 -0.86 0.19 0.13 -0.04 3.06 2.48 3h1aA1 PHE 114 HD2 -0.34 0.05 -0.11 -0.04 7.28 6.84 3h1aA1 PHE 114 HE2 -0.29 -0.01 -0.27 -0.04 7.38 6.77 3h1aA1 PHE 114 HZ -1.81 -0.08 -0.11 -0.04 7.32 5.28 3h1aA1 PRO 115 HA -0.91 0.00 0.29 -0.51 4.44 3.32 3h1aA1 PRO 115 HB2 -0.46 -0.05 0.14 -0.04 2.28 1.88 3h1aA1 PRO 115 HB3 -1.46 0.03 0.03 -0.04 2.02 0.58 3h1aA1 PRO 115 HG2 -0.27 0.02 -0.10 -0.04 2.03 1.63 3h1aA1 PRO 115 HG3 -0.37 0.05 0.03 -0.04 2.03 1.69 3h1aA1 PRO 115 HD2 -0.27 0.13 0.04 -0.04 3.68 3.54 3h1aA1 PRO 115 HD3 -0.47 0.14 0.38 -0.04 3.65 3.66 3h1aA1 ALA 116 H -0.10 0.71 0.19 -0.55 8.40 8.65 3h1aA1 ALA 116 HA -0.05 0.02 0.27 -0.75 4.34 3.83 3h1aA1 ALA 116 HB3 0.09 0.08 -0.07 -0.04 1.41 1.47 3h1aA1 ALA 117 H 0.22 0.17 -0.17 -0.55 8.40 8.07 3h1aA1 ALA 117 HA 0.07 0.03 0.45 -0.75 4.34 4.14 3h1aA1 ALA 117 HB3 0.06 0.06 0.02 -0.04 1.41 1.51 3h1aA1 VAL 118 H 0.01 0.22 -0.31 -0.55 8.24 7.61 3h1aA1 VAL 118 HA -0.09 0.07 0.51 -0.75 4.13 3.86 3h1aA1 VAL 118 HB -0.11 0.10 0.06 -0.04 2.12 2.13 3h1aA1 VAL 118 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 3h1aA1 VAL 118 HG23 0.14 -0.02 -0.04 -0.04 0.95 0.98 3h1aA1 GLU 119 H -0.08 0.50 -0.02 -0.55 8.60 8.44 3h1aA1 GLU 119 HA -0.06 0.04 0.35 -0.75 4.29 3.87 3h1aA1 GLU 119 HB2 -0.05 0.14 0.12 -0.04 2.09 2.26 3h1aA1 GLU 119 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 3h1aA1 GLU 119 HG2 -0.06 0.00 0.00 -0.04 2.34 2.24 3h1aA1 GLU 119 HG3 -0.10 0.02 0.01 -0.04 2.34 2.22 3h1aA1 ASP 120 H -0.04 0.39 -0.33 -0.55 8.40 7.87 3h1aA1 ASP 120 HA -0.03 0.09 0.36 -0.75 4.63 4.30 3h1aA1 ASP 120 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 3h1aA1 ASP 120 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 3h1aA1 GLY 121 H -0.09 0.49 -0.14 -0.55 8.43 8.14 3h1aA1 GLY 121 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.78 3h1aA1 GLY 121 HA3 -0.12 0.06 0.31 -0.51 4.01 3.76 3h1aA1 VAL 122 H -0.06 0.87 -0.03 -0.55 8.24 8.47 3h1aA1 VAL 122 HA 0.04 0.05 0.41 -0.75 4.13 3.88 3h1aA1 VAL 122 HB -0.02 0.06 0.07 -0.04 2.12 2.18 3h1aA1 VAL 122 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 3h1aA1 VAL 122 HG23 -0.10 0.06 -0.00 -0.04 0.95 0.87 3h1aA1 ALA 123 H 0.01 0.52 -0.29 -0.55 8.40 8.09 3h1aA1 ALA 123 HA 0.06 0.01 0.26 -0.75 4.34 3.93 3h1aA1 ALA 123 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 3h1aA1 ALA 124 H 0.02 0.72 -0.11 -0.55 8.40 8.48 3h1aA1 ALA 124 HA 0.06 -0.07 0.39 -0.75 4.34 3.96 3h1aA1 ALA 124 HB3 -0.03 0.01 0.03 -0.04 1.41 1.37 3h1aA1 TYR 125 H 0.19 0.57 -0.22 -0.55 8.29 8.28 3h1aA1 TYR 125 HA 0.08 -0.01 0.48 -0.75 4.56 4.36 3h1aA1 TYR 125 HB2 0.01 -0.02 0.08 -0.04 3.06 3.09 3h1aA1 TYR 125 HB3 0.02 0.13 0.15 -0.04 2.98 3.24 3h1aA1 TYR 125 HD2 0.04 -0.05 -0.04 -0.04 7.15 7.05 3h1aA1 TYR 125 HE2 0.06 0.12 -0.09 -0.04 6.85 6.90 3h1aA1 ARG 126 H 0.13 0.67 0.02 -0.55 8.46 8.73 3h1aA1 ARG 126 HA -0.08 0.04 0.39 -0.75 4.34 3.93 3h1aA1 ARG 126 HB2 0.08 0.09 0.18 -0.04 1.90 2.20 3h1aA1 ARG 126 HB3 0.08 -0.04 -0.04 -0.04 1.80 1.75 3h1aA1 ARG 126 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 3h1aA1 ARG 126 HG3 0.04 0.04 0.02 -0.04 1.67 1.73 3h1aA1 ARG 126 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 3h1aA1 ARG 126 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 3h1aA1 TRP 127 H 0.28 0.65 -0.23 -0.55 7.97 8.12 3h1aA1 TRP 127 HA 0.02 -0.04 0.37 -0.75 4.62 4.22 3h1aA1 TRP 127 HB2 -0.00 0.02 0.12 -0.04 3.23 3.33 3h1aA1 TRP 127 HB3 -0.01 0.22 0.18 -0.04 3.23 3.58 3h1aA1 TRP 127 HD1 0.02 -0.03 0.04 -0.04 7.22 7.21 3h1aA1 TRP 127 HE1 0.04 0.00 0.03 -0.04 10.20 10.23 3h1aA1 TRP 127 HE3 -0.02 0.11 -0.12 -0.04 7.59 7.52 3h1aA1 TRP 127 HZ2 0.13 -0.01 -0.04 -0.04 7.44 7.49 3h1aA1 TRP 127 HZ3 -0.05 -0.00 -0.11 -0.04 7.13 6.93 3h1aA1 TRP 127 HH2 0.37 -0.02 -0.10 -0.04 7.19 7.40 3h1aA1 LEU 128 H 0.36 0.57 -0.05 -0.55 8.37 8.70 3h1aA1 LEU 128 HA 0.06 -0.07 0.48 -0.75 4.35 4.06 3h1aA1 LEU 128 HB2 0.08 0.21 0.18 -0.04 1.64 2.06 3h1aA1 LEU 128 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 3h1aA1 LEU 128 HG 0.50 -0.02 0.05 -0.04 1.64 2.13 3h1aA1 LEU 128 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 3h1aA1 LEU 128 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 3h1aA1 LEU 129 H -0.13 0.52 -0.15 -0.55 8.37 8.07 3h1aA1 LEU 129 HA -0.03 0.20 0.54 -0.75 4.35 4.30 3h1aA1 LEU 129 HB2 -0.14 0.05 0.16 -0.04 1.64 1.68 3h1aA1 LEU 129 HB3 -0.10 -0.06 0.07 -0.04 1.64 1.52 3h1aA1 LEU 129 HG -0.52 0.04 -0.01 -0.04 1.64 1.11 3h1aA1 LEU 129 HD13 -0.37 -0.01 -0.04 -0.04 0.93 0.46 3h1aA1 LEU 129 HD23 -0.12 0.04 -0.02 -0.04 0.89 0.75 3h1aA1 ASP 130 H -0.10 0.66 -0.04 -0.55 8.40 8.37 3h1aA1 ASP 130 HA -0.10 0.02 0.52 -0.75 4.63 4.32 3h1aA1 ASP 130 HB2 -0.21 0.10 0.14 -0.04 2.71 2.70 3h1aA1 ASP 130 HB3 -0.12 -0.10 0.04 -0.04 2.70 2.47 3h1aA1 GLN 131 H -0.30 0.50 -0.13 -0.55 8.47 8.00 3h1aA1 GLN 131 HA -0.27 0.01 0.61 -0.75 4.36 3.95 3h1aA1 GLN 131 HB2 0.05 0.09 0.04 -0.04 2.15 2.29 3h1aA1 GLN 131 HB3 -0.20 -0.08 0.08 -0.04 2.02 1.78 3h1aA1 GLN 131 HG2 -1.23 0.32 -0.05 -0.04 2.40 1.40 3h1aA1 GLN 131 HG3 -1.16 -0.10 -0.05 -0.04 2.39 1.03 3h1aA1 GLN 131 HE21 -0.44 -0.07 -0.10 -0.04 6.97 6.31 3h1aA1 GLN 131 HE22 -0.86 0.16 -0.11 -0.04 7.69 6.84 3h1aA1 GLY 132 H -0.10 0.40 -0.53 -0.55 8.43 7.65 3h1aA1 GLY 132 HA2 -0.10 0.08 0.23 -0.51 4.01 3.71 3h1aA1 GLY 132 HA3 -0.17 0.02 0.48 -0.51 4.01 3.82 3h1aA1 PHE 133 H 0.08 0.27 -0.10 -0.55 8.34 8.04 3h1aA1 PHE 133 HA 0.01 0.05 0.63 -0.75 4.62 4.55 3h1aA1 PHE 133 HB2 0.02 0.03 -0.11 -0.04 3.15 3.05 3h1aA1 PHE 133 HB3 0.07 0.06 -0.19 -0.04 3.06 2.97 3h1aA1 PHE 133 HD2 0.00 0.25 -0.12 -0.04 7.28 7.37 3h1aA1 PHE 133 HE2 0.03 -0.04 -0.20 -0.04 7.38 7.14 3h1aA1 PHE 133 HZ -0.27 -0.07 -0.09 -0.04 7.32 6.85 3h1aA1 LYS 134 H 0.13 0.13 0.14 -0.55 8.42 8.27 3h1aA1 LYS 134 HA -0.00 0.21 0.66 -0.75 4.32 4.44 3h1aA1 LYS 134 HB2 -0.35 -0.09 0.03 -0.04 1.87 1.42 3h1aA1 LYS 134 HB3 -0.11 0.01 0.12 -0.04 1.79 1.77 3h1aA1 LYS 134 HG2 -0.00 0.04 0.11 -0.04 1.46 1.57 3h1aA1 LYS 134 HG3 -0.11 -0.00 0.08 -0.04 1.46 1.38 3h1aA1 LYS 134 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 3h1aA1 LYS 134 HD3 -0.04 0.07 -0.02 -0.04 1.68 1.64 3h1aA1 LYS 134 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 3h1aA1 LYS 134 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.92 3h1aA1 PRO 135 HA 0.17 0.05 0.32 -0.51 4.44 4.48 3h1aA1 PRO 135 HB2 0.07 0.00 0.02 -0.04 2.28 2.33 3h1aA1 PRO 135 HB3 0.14 0.25 -0.14 -0.04 2.02 2.23 3h1aA1 PRO 135 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 3h1aA1 PRO 135 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 3h1aA1 PRO 135 HD2 -0.02 0.03 0.22 -0.04 3.68 3.88 3h1aA1 PRO 135 HD3 -0.00 0.26 0.24 -0.04 3.65 4.10 3h1aA1 GLN 136 H -0.03 0.08 -0.24 -0.55 8.47 7.73 3h1aA1 GLN 136 HA 0.15 0.13 0.43 -0.75 4.36 4.32 3h1aA1 GLN 136 HB2 0.04 0.09 0.14 -0.04 2.15 2.38 3h1aA1 GLN 136 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 3h1aA1 GLN 136 HG2 -0.52 -0.00 -0.14 -0.04 2.40 1.69 3h1aA1 GLN 136 HG3 -0.31 0.03 -0.06 -0.04 2.39 2.01 3h1aA1 GLN 136 HE21 -0.10 -0.03 0.02 -0.04 6.97 6.82 3h1aA1 GLN 136 HE22 -0.19 0.02 0.00 -0.04 7.69 7.48 3h1aA1 HIS 137 H 0.10 0.59 -0.54 -0.55 8.41 8.02 3h1aA1 HIS 137 HA -0.32 0.19 0.88 -0.75 4.63 4.63 3h1aA1 HIS 137 HB2 0.04 0.06 0.16 -0.04 3.26 3.48 3h1aA1 HIS 137 HB3 -0.19 0.06 0.22 -0.04 3.20 3.25 3h1aA1 HIS 137 HD2 -0.13 0.19 -0.16 -0.04 6.97 6.83 3h1aA1 HIS 137 HE1 -0.06 -0.05 0.01 -0.04 7.75 7.61 3h1aA1 LEU 138 H 0.41 0.39 -0.07 -0.55 8.37 8.55 3h1aA1 LEU 138 HA 0.41 0.27 0.96 -0.75 4.35 5.23 3h1aA1 LEU 138 HB2 0.33 0.07 0.13 -0.04 1.64 2.13 3h1aA1 LEU 138 HB3 0.36 -0.06 -0.01 -0.04 1.64 1.89 3h1aA1 LEU 138 HG 0.25 0.08 -0.35 -0.04 1.64 1.59 3h1aA1 LEU 138 HD13 0.16 -0.02 -0.23 -0.04 0.93 0.79 3h1aA1 LEU 138 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 3h1aA1 SER 139 H 0.36 0.42 0.43 -0.55 8.46 9.12 3h1aA1 SER 139 HA 0.09 0.23 0.73 -0.75 4.49 4.79 3h1aA1 SER 139 HB2 -0.12 0.11 -0.18 -0.04 3.95 3.71 3h1aA1 SER 139 HB3 0.14 -0.07 -0.03 -0.04 3.93 3.92 3h1aA1 ILE 140 H -0.01 0.52 0.31 -0.55 8.25 8.52 3h1aA1 ILE 140 HA -0.00 0.26 1.07 -0.75 4.18 4.75 3h1aA1 ILE 140 HB -0.11 -0.02 0.17 -0.04 1.89 1.89 3h1aA1 ILE 140 HG12 -0.05 0.01 -0.15 -0.04 1.49 1.26 3h1aA1 ILE 140 HG13 -0.11 0.04 -0.17 -0.04 1.21 0.93 3h1aA1 ILE 140 HG23 -0.13 -0.01 0.01 -0.04 0.93 0.75 3h1aA1 ILE 140 HD13 -0.49 0.01 -0.06 -0.04 0.88 0.30 3h1aA1 SER 141 H -0.07 0.64 0.34 -0.55 8.46 8.83 3h1aA1 SER 141 HA -0.12 0.17 0.75 -0.75 4.49 4.54 3h1aA1 SER 141 HB2 0.02 0.05 -0.14 -0.04 3.95 3.83 3h1aA1 SER 141 HB3 0.20 -0.03 -0.05 -0.04 3.93 4.01 3h1aA1 GLY 142 H -0.23 0.54 0.35 -0.55 8.43 8.55 3h1aA1 GLY 142 HA2 -1.03 0.06 0.55 -0.51 4.01 3.08 3h1aA1 GLY 142 HA3 -0.44 0.19 0.03 -0.51 4.01 3.28 3h1aA1 ASP 143 H -0.19 0.38 0.16 -0.55 8.40 8.20 3h1aA1 ASP 143 HA -0.12 0.45 1.06 -0.75 4.63 5.26 3h1aA1 ASP 143 HB2 -0.10 0.00 0.02 -0.04 2.71 2.59 3h1aA1 ASP 143 HB3 -0.00 0.07 -0.08 -0.04 2.70 2.65 3h1aA1 SER 144 H -0.03 0.77 0.21 -0.55 8.46 8.87 3h1aA1 SER 144 HA 0.24 0.41 0.47 -0.75 4.49 4.86 3h1aA1 SER 144 HB2 -0.02 0.06 -0.14 -0.04 3.95 3.81 3h1aA1 SER 144 HB3 0.10 -0.06 0.28 -0.04 3.93 4.20 3h1aA1 ALA 145 H 0.14 -0.00 0.37 -0.55 8.40 8.36 3h1aA1 ALA 145 HA 0.18 0.15 0.50 -0.75 4.34 4.41 3h1aA1 ALA 145 HB3 -0.48 0.03 0.12 -0.04 1.41 1.04 3h1aA1 GLY 146 H -0.14 0.31 -0.23 -0.55 8.43 7.83 3h1aA1 GLY 146 HA2 -0.34 0.09 0.20 -0.51 4.01 3.44 3h1aA1 GLY 146 HA3 -0.25 0.25 -0.06 -0.51 4.01 3.44 3h1aA1 GLY 147 H -0.08 0.09 -1.03 -0.55 8.43 6.86 3h1aA1 GLY 147 HA2 -0.14 0.10 0.30 -0.51 4.01 3.77 3h1aA1 GLY 147 HA3 -0.06 0.01 0.01 -0.51 4.01 3.46 3h1aA1 GLY 148 H 0.01 0.28 -0.24 -0.55 8.43 7.93 3h1aA1 GLY 148 HA2 0.02 0.01 0.43 -0.51 4.01 3.96 3h1aA1 GLY 148 HA3 0.04 0.27 0.26 -0.51 4.01 4.07 3h1aA1 LEU 149 H -0.09 0.56 -0.12 -0.55 8.37 8.16 3h1aA1 LEU 149 HA 0.00 0.02 0.26 -0.75 4.35 3.88 3h1aA1 LEU 149 HB2 -0.29 0.09 0.10 -0.04 1.64 1.50 3h1aA1 LEU 149 HB3 -0.28 0.10 -0.08 -0.04 1.64 1.34 3h1aA1 LEU 149 HG -0.13 -0.04 -0.09 -0.04 1.64 1.34 3h1aA1 LEU 149 HD13 -0.88 0.01 -0.09 -0.04 0.93 -0.06 3h1aA1 LEU 149 HD23 -0.11 0.00 -0.19 -0.04 0.89 0.55 3h1aA1 VAL 150 H -0.15 0.38 -0.39 -0.55 8.24 7.53 3h1aA1 VAL 150 HA -0.15 0.02 0.29 -0.75 4.13 3.54 3h1aA1 VAL 150 HB -0.11 0.16 -0.01 -0.04 2.12 2.12 3h1aA1 VAL 150 HG13 -0.10 0.00 -0.29 -0.04 0.97 0.54 3h1aA1 VAL 150 HG23 -0.20 0.03 -0.26 -0.04 0.95 0.48 3h1aA1 LEU 151 H -0.05 0.38 -0.40 -0.55 8.37 7.75 3h1aA1 LEU 151 HA -0.05 0.08 0.23 -0.75 4.35 3.85 3h1aA1 LEU 151 HB2 -0.01 0.13 0.11 -0.04 1.64 1.84 3h1aA1 LEU 151 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 3h1aA1 LEU 151 HG -0.01 -0.03 -0.08 -0.04 1.64 1.49 3h1aA1 LEU 151 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.77 3h1aA1 LEU 151 HD23 -0.02 -0.04 -0.03 -0.04 0.89 0.76 3h1aA1 ALA 152 H -0.02 0.40 -0.11 -0.55 8.40 8.13 3h1aA1 ALA 152 HA 0.05 0.05 0.41 -0.75 4.34 4.10 3h1aA1 ALA 152 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 3h1aA1 VAL 153 H -0.10 0.74 -0.06 -0.55 8.24 8.27 3h1aA1 VAL 153 HA -0.15 -0.06 0.53 -0.75 4.13 3.70 3h1aA1 VAL 153 HB -0.15 0.18 0.07 -0.04 2.12 2.19 3h1aA1 VAL 153 HG13 -0.14 -0.01 -0.25 -0.04 0.97 0.53 3h1aA1 VAL 153 HG23 -0.13 -0.01 0.02 -0.04 0.95 0.78 3h1aA1 LEU 154 H -0.11 0.43 -0.24 -0.55 8.37 7.91 3h1aA1 LEU 154 HA -0.14 0.04 0.28 -0.75 4.35 3.77 3h1aA1 LEU 154 HB2 -0.06 0.06 0.13 -0.04 1.64 1.73 3h1aA1 LEU 154 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.55 3h1aA1 LEU 154 HG -0.14 0.12 0.03 -0.04 1.64 1.61 3h1aA1 LEU 154 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 3h1aA1 LEU 154 HD23 -0.17 0.00 -0.02 -0.04 0.89 0.65 3h1aA1 VAL 155 H -0.05 0.48 -0.20 -0.55 8.24 7.92 3h1aA1 VAL 155 HA 0.03 0.10 0.25 -0.75 4.13 3.76 3h1aA1 VAL 155 HB 0.08 0.01 0.13 -0.04 2.12 2.30 3h1aA1 VAL 155 HG13 0.28 -0.02 -0.12 -0.04 0.97 1.07 3h1aA1 VAL 155 HG23 0.06 0.08 -0.03 -0.04 0.95 1.02 3h1aA1 SER 156 H -0.28 0.63 -0.02 -0.55 8.46 8.25 3h1aA1 SER 156 HA -0.25 -0.03 0.39 -0.75 4.49 3.84 3h1aA1 SER 156 HB2 -1.40 -0.10 0.06 -0.04 3.95 2.46 3h1aA1 SER 156 HB3 -0.41 0.12 0.14 -0.04 3.93 3.73 3h1aA1 ALA 157 H -0.10 0.65 -0.17 -0.55 8.40 8.23 3h1aA1 ALA 157 HA 0.02 -0.06 0.38 -0.75 4.34 3.92 3h1aA1 ALA 157 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 3h1aA1 ARG 158 H -0.00 0.72 -0.12 -0.55 8.46 8.51 3h1aA1 ARG 158 HA 0.04 0.12 0.41 -0.75 4.34 4.16 3h1aA1 ARG 158 HB2 0.02 0.14 0.09 -0.04 1.90 2.11 3h1aA1 ARG 158 HB3 0.04 0.00 0.14 -0.04 1.80 1.94 3h1aA1 ARG 158 HG2 0.04 -0.09 -0.07 -0.04 1.67 1.51 3h1aA1 ARG 158 HG3 0.03 0.02 -0.04 -0.04 1.67 1.64 3h1aA1 ARG 158 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 3h1aA1 ARG 158 HD3 0.03 0.06 -0.11 -0.04 3.22 3.16 3h1aA1 ASP 159 H 0.06 0.65 0.03 -0.55 8.40 8.59 3h1aA1 ASP 159 HA 0.06 -0.04 0.45 -0.75 4.63 4.35 3h1aA1 ASP 159 HB2 0.13 0.11 0.12 -0.04 2.71 3.03 3h1aA1 ASP 159 HB3 0.11 -0.12 0.05 -0.04 2.70 2.71 3h1aA1 GLN 160 H 0.04 0.43 -0.46 -0.55 8.47 7.93 3h1aA1 GLN 160 HA 0.04 0.08 0.73 -0.75 4.36 4.46 3h1aA1 GLN 160 HB2 0.03 0.06 0.09 -0.04 2.15 2.29 3h1aA1 GLN 160 HB3 0.03 -0.10 0.15 -0.04 2.02 2.06 3h1aA1 GLN 160 HG2 0.04 -0.07 -0.10 -0.04 2.40 2.24 3h1aA1 GLN 160 HG3 0.03 0.36 0.01 -0.04 2.39 2.74 3h1aA1 GLN 160 HE21 -0.02 -0.09 -0.09 -0.04 6.97 6.74 3h1aA1 GLN 160 HE22 -0.04 0.03 -0.15 -0.04 7.69 7.49 3h1aA1 GLY 161 H 0.04 0.63 -0.30 -0.55 8.43 8.26 3h1aA1 GLY 161 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 3h1aA1 GLY 161 HA3 0.03 -0.02 0.54 -0.51 4.01 4.05 3h1aA1 LEU 162 H 0.06 0.51 -0.05 -0.55 8.37 8.35 3h1aA1 LEU 162 HA 0.06 0.07 0.50 -0.75 4.35 4.22 3h1aA1 LEU 162 HB2 0.12 0.05 -0.02 -0.04 1.64 1.76 3h1aA1 LEU 162 HB3 0.23 0.10 -0.08 -0.04 1.64 1.84 3h1aA1 LEU 162 HG 0.14 -0.06 -0.03 -0.04 1.64 1.65 3h1aA1 LEU 162 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 3h1aA1 LEU 162 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.84 3h1aA1 PRO 163 HA 0.08 0.10 0.63 -0.51 4.44 4.74 3h1aA1 PRO 163 HB2 0.08 0.11 0.01 -0.04 2.28 2.43 3h1aA1 PRO 163 HB3 0.05 -0.02 0.10 -0.04 2.02 2.10 3h1aA1 PRO 163 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 3h1aA1 PRO 163 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 3h1aA1 PRO 163 HD2 0.02 0.02 0.18 -0.04 3.68 3.86 3h1aA1 PRO 163 HD3 0.03 0.14 0.19 -0.04 3.65 3.97 3h1aA1 MET 164 H 0.08 0.08 0.13 -0.55 8.47 8.21 3h1aA1 MET 164 HA 0.07 0.07 0.51 -0.75 4.52 4.41 3h1aA1 MET 164 HB2 0.05 -0.04 0.07 -0.04 2.15 2.20 3h1aA1 MET 164 HB3 0.02 0.07 0.08 -0.04 2.03 2.17 3h1aA1 MET 164 HG2 0.04 -0.08 0.05 -0.04 2.63 2.60 3h1aA1 MET 164 HG3 0.03 0.34 0.08 -0.04 2.56 2.96 3h1aA1 MET 164 HE3 0.01 0.01 -0.23 -0.04 2.10 1.85 3h1aA1 PRO 165 HA 0.22 0.21 0.57 -0.51 4.44 4.94 3h1aA1 PRO 165 HB2 0.16 0.10 -0.14 -0.04 2.28 2.36 3h1aA1 PRO 165 HB3 0.26 -0.05 -0.02 -0.04 2.02 2.17 3h1aA1 PRO 165 HG2 -0.02 0.08 -0.13 -0.04 2.03 1.92 3h1aA1 PRO 165 HG3 -0.17 -0.07 -0.02 -0.04 2.03 1.73 3h1aA1 PRO 165 HD2 -0.04 0.07 0.15 -0.04 3.68 3.82 3h1aA1 PRO 165 HD3 -0.21 0.13 0.14 -0.04 3.65 3.67 3h1aA1 ALA 166 H 0.21 0.58 0.31 -0.55 8.40 8.95 3h1aA1 ALA 166 HA 0.07 0.03 0.28 -0.75 4.34 3.96 3h1aA1 ALA 166 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 3h1aA1 SER 167 H 0.00 0.20 -0.02 -0.55 8.46 8.09 3h1aA1 SER 167 HA 0.02 0.31 0.69 -0.75 4.49 4.74 3h1aA1 SER 167 HB2 0.09 -0.05 -0.03 -0.04 3.95 3.93 3h1aA1 SER 167 HB3 -0.30 0.10 -0.30 -0.04 3.93 3.39 3h1aA1 ALA 168 H 0.11 0.66 0.32 -0.55 8.40 8.94 3h1aA1 ALA 168 HA -0.03 0.19 0.83 -0.75 4.34 4.58 3h1aA1 ALA 168 HB3 -0.04 0.00 -0.01 -0.04 1.41 1.32 3h1aA1 ILE 169 H -0.07 0.66 0.35 -0.55 8.25 8.64 3h1aA1 ILE 169 HA -0.16 0.43 1.20 -0.75 4.18 4.90 3h1aA1 ILE 169 HB -0.09 -0.08 0.19 -0.04 1.89 1.87 3h1aA1 ILE 169 HG12 -0.10 -0.03 -0.02 -0.04 1.49 1.30 3h1aA1 ILE 169 HG13 -0.21 0.07 -0.06 -0.04 1.21 0.97 3h1aA1 ILE 169 HG23 -0.27 -0.02 -0.10 -0.04 0.93 0.50 3h1aA1 ILE 169 HD13 0.07 -0.03 -0.31 -0.04 0.88 0.58 3h1aA1 PRO 170 HA -0.12 0.10 0.92 -0.51 4.44 4.83 3h1aA1 PRO 170 HB2 -0.03 -0.10 -0.01 -0.04 2.28 2.10 3h1aA1 PRO 170 HB3 -0.05 0.13 0.06 -0.04 2.02 2.12 3h1aA1 PRO 170 HG2 -0.04 -0.01 0.02 -0.04 2.03 1.95 3h1aA1 PRO 170 HG3 -0.05 0.08 -0.03 -0.04 2.03 1.98 3h1aA1 PRO 170 HD2 -0.11 0.43 0.18 -0.04 3.68 4.13 3h1aA1 PRO 170 HD3 -0.08 0.12 -0.34 -0.04 3.65 3.31 3h1aA1 ILE 171 H -0.15 0.95 0.48 -0.55 8.25 8.98 3h1aA1 ILE 171 HA -0.15 0.15 0.96 -0.75 4.18 4.39 3h1aA1 ILE 171 HB -0.26 -0.06 0.12 -0.04 1.89 1.65 3h1aA1 ILE 171 HG12 -0.50 0.01 -0.08 -0.04 1.49 0.88 3h1aA1 ILE 171 HG13 -0.25 0.16 -0.19 -0.04 1.21 0.89 3h1aA1 ILE 171 HG23 -0.83 -0.04 -0.07 -0.04 0.93 -0.04 3h1aA1 ILE 171 HD13 -0.32 -0.02 -0.10 -0.04 0.88 0.40 3h1aA1 SER 172 H 0.06 0.84 0.35 -0.55 8.46 9.16 3h1aA1 SER 172 HA 0.14 0.09 0.44 -0.75 4.49 4.41 3h1aA1 SER 172 HB2 -0.19 0.01 -0.00 -0.04 3.95 3.73 3h1aA1 SER 172 HB3 0.15 -0.01 0.24 -0.04 3.93 4.27 3h1aA1 PRO 173 HA 0.08 0.07 0.01 -0.51 4.44 4.09 3h1aA1 PRO 173 HB2 0.07 0.05 -0.45 -0.04 2.28 1.90 3h1aA1 PRO 173 HB3 0.01 0.09 -0.34 -0.04 2.02 1.74 3h1aA1 PRO 173 HG2 0.08 -0.06 -0.16 -0.04 2.03 1.85 3h1aA1 PRO 173 HG3 0.03 0.17 -0.13 -0.04 2.03 2.06 3h1aA1 PRO 173 HD2 0.10 0.02 -0.01 -0.04 3.68 3.74 3h1aA1 PRO 173 HD3 0.04 0.25 -0.24 -0.04 3.65 3.66 3h1aA1 TRP 174 H 0.30 0.45 -0.03 -0.55 7.97 8.14 3h1aA1 TRP 174 HA 0.10 0.08 0.80 -0.75 4.62 4.85 3h1aA1 TRP 174 HB2 0.11 -0.05 -0.02 -0.04 3.23 3.22 3h1aA1 TRP 174 HB3 0.08 -0.01 0.03 -0.04 3.23 3.29 3h1aA1 TRP 174 HD1 0.16 -0.07 -0.03 -0.04 7.22 7.24 3h1aA1 TRP 174 HE1 0.13 0.12 -0.00 -0.04 10.20 10.41 3h1aA1 TRP 174 HE3 0.09 -0.19 0.06 -0.04 7.59 7.51 3h1aA1 TRP 174 HZ2 0.07 0.07 0.03 -0.04 7.44 7.56 3h1aA1 TRP 174 HZ3 0.18 0.11 0.02 -0.04 7.13 7.40 3h1aA1 TRP 174 HH2 0.11 -0.05 0.04 -0.04 7.19 7.25 3h1aA1 ALA 175 H 0.27 0.16 -0.10 -0.55 8.40 8.18 3h1aA1 ALA 175 HA -0.01 0.37 0.90 -0.75 4.34 4.85 3h1aA1 ALA 175 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 3h1aA1 ASP 176 H -0.01 0.18 -0.36 -0.55 8.40 7.66 3h1aA1 ASP 176 HA 0.13 0.18 0.68 -0.75 4.63 4.88 3h1aA1 ASP 176 HB2 0.02 0.17 -0.21 -0.04 2.71 2.65 3h1aA1 ASP 176 HB3 0.24 -0.11 0.06 -0.04 2.70 2.85 3h1aA1 MET 177 H -0.05 0.37 0.05 -0.55 8.47 8.30 3h1aA1 MET 177 HA -0.06 0.06 0.48 -0.75 4.52 4.24 3h1aA1 MET 177 HB2 -0.12 0.19 0.07 -0.04 2.15 2.26 3h1aA1 MET 177 HB3 -0.12 -0.01 0.09 -0.04 2.03 1.95 3h1aA1 MET 177 HG2 -0.38 0.04 -0.16 -0.04 2.63 2.08 3h1aA1 MET 177 HG3 -0.34 0.03 -0.11 -0.04 2.56 2.10 3h1aA1 MET 177 HE3 -1.87 0.00 -0.10 -0.04 2.10 0.10 3h1aA1 THR 178 H 0.16 0.03 -0.39 -0.55 8.28 7.53 3h1aA1 THR 178 HA 0.03 0.17 0.44 -0.75 4.39 4.27 3h1aA1 THR 178 HB 0.03 0.07 -0.02 -0.04 4.32 4.36 3h1aA1 THR 178 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 3h1aA1 CYS 179 H 0.16 0.17 -0.29 -0.55 8.50 8.00 3h1aA1 CYS 179 HA -0.29 -0.07 0.27 -0.75 4.58 3.73 3h1aA1 CYS 179 HB2 -0.23 0.18 -0.07 -0.04 2.97 2.81 3h1aA1 CYS 179 HB3 -0.94 -0.05 0.13 -0.04 2.97 2.07 3h1aA1 THR 180 H 0.04 -0.03 -0.08 -0.55 8.28 7.65 3h1aA1 THR 180 HA -0.05 0.24 0.47 -0.75 4.39 4.30 3h1aA1 THR 180 HB 0.06 0.02 -0.03 -0.04 4.32 4.33 3h1aA1 THR 180 HG23 0.01 0.06 -0.16 -0.04 1.22 1.09 3h1aA1 ASN 181 H 0.31 -0.07 -0.06 -0.55 8.53 8.16 3h1aA1 ASN 181 HA 0.16 0.14 0.23 -0.75 4.76 4.53 3h1aA1 ASN 181 HB2 0.59 0.02 0.07 -0.04 2.88 3.52 3h1aA1 ASN 181 HB3 0.18 -0.17 0.02 -0.04 2.79 2.77 3h1aA1 ASN 181 HD21 0.10 0.18 -0.25 -0.04 7.03 7.02 3h1aA1 ASN 181 HD22 0.18 -0.13 -0.12 -0.04 7.74 7.62 3h1aA1 ASP 182 H 0.10 0.18 0.18 -0.55 8.40 8.31 3h1aA1 ASP 182 HA 0.09 0.20 0.45 -0.75 4.63 4.62 3h1aA1 ASP 182 HB2 0.04 -0.03 0.15 -0.04 2.71 2.83 3h1aA1 ASP 182 HB3 0.04 0.02 0.07 -0.04 2.70 2.78 3h1aA1 SER 183 H 0.03 0.02 -0.29 -0.55 8.46 7.67 3h1aA1 SER 183 HA -0.04 0.04 0.32 -0.75 4.49 4.06 3h1aA1 SER 183 HB2 -0.14 0.16 0.13 -0.04 3.95 4.06 3h1aA1 SER 183 HB3 -0.06 0.01 0.08 -0.04 3.93 3.92 3h1aA1 PHE 184 H 0.19 0.40 -0.41 -0.55 8.34 7.96 3h1aA1 PHE 184 HA -0.01 0.05 0.59 -0.75 4.62 4.49 3h1aA1 PHE 184 HB2 0.02 0.18 -0.02 -0.04 3.15 3.28 3h1aA1 PHE 184 HB3 -0.00 0.02 0.06 -0.04 3.06 3.09 3h1aA1 PHE 184 HD2 -0.00 0.16 -0.05 -0.04 7.28 7.34 3h1aA1 PHE 184 HE2 -0.03 -0.11 -0.07 -0.04 7.38 7.14 3h1aA1 PHE 184 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.26 3h1aA1 LYS 185 H 0.11 0.35 -0.15 -0.55 8.42 8.17 3h1aA1 LYS 185 HA 0.06 0.20 0.88 -0.75 4.32 4.70 3h1aA1 LYS 185 HB2 0.05 0.07 0.16 -0.04 1.87 2.10 3h1aA1 LYS 185 HB3 0.04 0.01 0.06 -0.04 1.79 1.85 3h1aA1 LYS 185 HG2 0.09 -0.02 -0.19 -0.04 1.46 1.29 3h1aA1 LYS 185 HG3 0.07 0.02 0.00 -0.04 1.46 1.52 3h1aA1 LYS 185 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 3h1aA1 LYS 185 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 3h1aA1 LYS 185 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.98 3h1aA1 LYS 185 HE3 0.03 0.00 -0.00 -0.04 2.99 2.97 3h1aA1 THR 186 H 0.02 0.43 0.23 -0.55 8.28 8.42 3h1aA1 THR 186 HA 0.00 0.11 0.26 -0.75 4.39 4.01 3h1aA1 THR 186 HB 0.01 0.13 -0.03 -0.04 4.32 4.39 3h1aA1 THR 186 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.99 3h1aA1 ARG 187 H -0.04 0.36 -0.25 -0.55 8.46 7.98 3h1aA1 ARG 187 HA -0.03 0.17 0.70 -0.75 4.34 4.43 3h1aA1 ARG 187 HB2 -0.10 0.11 -0.19 -0.04 1.90 1.68 3h1aA1 ARG 187 HB3 -0.05 -0.07 -0.08 -0.04 1.80 1.56 3h1aA1 ARG 187 HG2 -0.05 -0.19 -0.09 -0.04 1.67 1.30 3h1aA1 ARG 187 HG3 -0.05 0.02 0.04 -0.04 1.67 1.64 3h1aA1 ARG 187 HD2 -0.02 0.07 -0.25 -0.04 3.22 2.98 3h1aA1 ARG 187 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3h1aA1 ALA 188 H -0.02 0.25 -0.44 -0.55 8.40 7.65 3h1aA1 ALA 188 HA -0.03 0.02 0.27 -0.75 4.34 3.85 3h1aA1 ALA 188 HB3 0.01 0.11 0.07 -0.04 1.41 1.57 3h1aA1 GLU 189 H -0.01 0.12 -0.12 -0.55 8.60 8.05 3h1aA1 GLU 189 HA -0.01 0.12 0.46 -0.75 4.29 4.11 3h1aA1 GLU 189 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 3h1aA1 GLU 189 HB3 -0.01 0.00 0.00 -0.04 1.99 1.94 3h1aA1 GLU 189 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 3h1aA1 GLU 189 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 3h1aA1 ALA 190 H -0.02 0.05 -0.30 -0.55 8.40 7.58 3h1aA1 ALA 190 HA -0.02 0.09 0.36 -0.75 4.34 4.01 3h1aA1 ALA 190 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.37 3h1aA1 ASP 191 H -0.02 0.27 -0.51 -0.55 8.40 7.59 3h1aA1 ASP 191 HA -0.01 0.26 0.82 -0.75 4.63 4.95 3h1aA1 ASP 191 HB2 -0.05 0.03 -0.08 -0.04 2.71 2.57 3h1aA1 ASP 191 HB3 -0.04 0.14 0.21 -0.04 2.70 2.96 3h1aA1 PRO 192 HA -0.01 0.16 0.13 -0.51 4.44 4.21 3h1aA1 PRO 192 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 3h1aA1 PRO 192 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 3h1aA1 PRO 192 HG2 0.00 -0.05 0.02 -0.04 2.03 1.96 3h1aA1 PRO 192 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 3h1aA1 PRO 192 HD2 0.02 -0.10 0.26 -0.04 3.68 3.82 3h1aA1 PRO 192 HD3 -0.01 0.54 0.34 -0.04 3.65 4.48 3h1aA1 MET 193 H -0.00 0.12 -0.57 -0.55 8.47 7.47 3h1aA1 MET 193 HA 0.05 0.21 0.06 -0.75 4.52 4.09 3h1aA1 MET 193 HB2 0.08 0.02 -0.06 -0.04 2.15 2.15 3h1aA1 MET 193 HB3 0.05 -0.11 -0.03 -0.04 2.03 1.91 3h1aA1 MET 193 HG2 0.27 -0.09 -0.03 -0.04 2.63 2.74 3h1aA1 MET 193 HG3 0.20 -0.04 -0.04 -0.04 2.56 2.64 3h1aA1 MET 193 HE3 0.29 0.02 -0.04 -0.04 2.10 2.32 3h1aA1 VAL 194 H -0.04 0.22 -0.00 -0.55 8.24 7.87 3h1aA1 VAL 194 HA -0.09 0.19 0.98 -0.75 4.13 4.45 3h1aA1 VAL 194 HB -0.15 -0.06 0.17 -0.04 2.12 2.03 3h1aA1 VAL 194 HG13 -0.21 -0.00 -0.10 -0.04 0.97 0.61 3h1aA1 VAL 194 HG23 -0.38 -0.03 -0.18 -0.04 0.95 0.32 3h1aA1 ALA 195 H -0.04 0.16 0.11 -0.55 8.40 8.09 3h1aA1 PRO 196 HA -0.03 -0.26 0.87 -0.51 4.44 4.51 3h1aA1 PRO 196 HB2 0.00 0.11 0.04 -0.04 2.28 2.39 3h1aA1 PRO 196 HB3 -0.03 0.00 0.16 -0.04 2.02 2.11 3h1aA1 PRO 196 HG2 0.12 0.15 0.09 -0.04 2.03 2.35 3h1aA1 PRO 196 HG3 0.22 0.01 -0.03 -0.04 2.03 2.18 3h1aA1 PRO 196 HD2 0.03 0.19 0.27 -0.04 3.68 4.13 3h1aA1 PRO 196 HD3 0.04 0.40 -0.07 -0.04 3.65 3.98 3h1aA1 GLY 197 H -0.02 0.16 0.09 -0.55 8.43 8.11 3h1aA1 GLY 197 HA2 -0.00 0.09 0.43 -0.51 4.01 4.02 3h1aA1 GLY 197 HA3 -0.00 0.30 0.82 -0.51 4.01 4.62 3h1aA1 GLY 198 H -0.01 0.41 -0.83 -0.55 8.43 7.46 3h1aA1 GLY 198 HA2 -0.00 0.13 0.51 -0.51 4.01 4.14 3h1aA1 GLY 198 HA3 -0.02 0.16 0.23 -0.51 4.01 3.86 3h1aA1 ILE 199 H -0.06 0.16 0.11 -0.55 8.25 7.91 3h1aA1 ILE 199 HA -0.20 0.12 0.43 -0.75 4.18 3.77 3h1aA1 ILE 199 HB -0.25 0.12 0.11 -0.04 1.89 1.83 3h1aA1 ILE 199 HG12 -0.67 0.02 0.00 -0.04 1.49 0.80 3h1aA1 ILE 199 HG13 -1.13 -0.02 0.12 -0.04 1.21 0.14 3h1aA1 ILE 199 HG23 -0.07 -0.02 0.02 -0.04 0.93 0.83 3h1aA1 ILE 199 HD13 -0.93 -0.01 -0.01 -0.04 0.88 -0.11 3h1aA1 ASN 200 H -0.01 -0.08 -0.35 -0.55 8.53 7.54 3h1aA1 ASN 200 HA 0.11 0.15 0.44 -0.75 4.76 4.70 3h1aA1 ASN 200 HB2 0.00 -0.12 0.12 -0.04 2.88 2.84 3h1aA1 ASN 200 HB3 0.02 0.10 0.00 -0.04 2.79 2.88 3h1aA1 ASN 200 HD21 -0.10 0.18 0.04 -0.04 7.03 7.11 3h1aA1 ASN 200 HD22 -0.04 -0.27 0.09 -0.04 7.74 7.48 3h1aA1 LYS 201 H 0.04 0.32 -0.33 -0.55 8.42 7.89 3h1aA1 LYS 201 HA 0.06 0.05 0.46 -0.75 4.32 4.14 3h1aA1 LYS 201 HB2 0.03 0.10 0.14 -0.04 1.87 2.11 3h1aA1 LYS 201 HB3 0.04 0.09 0.17 -0.04 1.79 2.05 3h1aA1 LYS 201 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 3h1aA1 LYS 201 HG3 0.06 -0.04 -0.11 -0.04 1.46 1.32 3h1aA1 LYS 201 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 3h1aA1 LYS 201 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3h1aA1 LYS 201 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 3h1aA1 LYS 201 HE3 0.04 -0.04 0.02 -0.04 2.99 2.98 3h1aA1 MET 202 H 0.10 0.34 -0.14 -0.55 8.47 8.22 3h1aA1 MET 202 HA 0.19 0.07 0.48 -0.75 4.52 4.50 3h1aA1 MET 202 HB2 0.19 0.07 0.21 -0.04 2.15 2.58 3h1aA1 MET 202 HB3 0.43 0.13 0.10 -0.04 2.03 2.65 3h1aA1 MET 202 HG2 0.15 0.03 0.05 -0.04 2.63 2.81 3h1aA1 MET 202 HG3 0.08 0.04 0.09 -0.04 2.56 2.74 3h1aA1 MET 202 HE3 -0.23 -0.04 0.07 -0.04 2.10 1.86 3h1aA1 ALA 203 H 0.46 0.42 -0.10 -0.55 8.40 8.63 3h1aA1 ALA 203 HA 0.23 -0.00 0.40 -0.75 4.34 4.21 3h1aA1 ALA 203 HB3 0.29 0.03 0.14 -0.04 1.41 1.83 3h1aA1 ALA 204 H 0.13 0.39 -0.32 -0.55 8.40 8.05 3h1aA1 ALA 204 HA 0.04 -0.04 0.30 -0.75 4.34 3.89 3h1aA1 ALA 204 HB3 0.05 0.03 0.15 -0.04 1.41 1.59 3h1aA1 ARG 205 H 0.11 0.75 0.03 -0.55 8.46 8.81 3h1aA1 ARG 205 HA 0.07 -0.00 0.45 -0.75 4.34 4.10 3h1aA1 ARG 205 HB2 0.14 0.10 0.10 -0.04 1.90 2.19 3h1aA1 ARG 205 HB3 0.11 -0.08 0.01 -0.04 1.80 1.80 3h1aA1 ARG 205 HG2 0.06 -0.04 0.06 -0.04 1.67 1.71 3h1aA1 ARG 205 HG3 0.07 0.06 0.09 -0.04 1.67 1.85 3h1aA1 ARG 205 HD2 0.08 -0.02 -0.10 -0.04 3.22 3.13 3h1aA1 ARG 205 HD3 0.08 0.02 -0.03 -0.04 3.22 3.25 3h1aA1 TYR 206 H 0.22 0.44 -0.33 -0.55 8.29 8.07 3h1aA1 TYR 206 HA 0.05 0.06 0.66 -0.75 4.56 4.58 3h1aA1 TYR 206 HB2 0.07 0.07 0.07 -0.04 3.06 3.24 3h1aA1 TYR 206 HB3 -0.11 0.02 0.16 -0.04 2.98 3.01 3h1aA1 TYR 206 HD2 -0.30 0.04 0.05 -0.04 7.15 6.90 3h1aA1 TYR 206 HE2 -0.42 0.01 -0.02 -0.04 6.85 6.38 3h1aA1 LEU 207 H 0.00 0.86 0.19 -0.55 8.37 8.87 3h1aA1 LEU 207 HA -0.33 -0.01 0.42 -0.75 4.35 3.67 3h1aA1 LEU 207 HB2 -0.08 0.04 0.13 -0.04 1.64 1.69 3h1aA1 LEU 207 HB3 -0.16 -0.02 -0.04 -0.04 1.64 1.38 3h1aA1 LEU 207 HG -0.16 0.05 0.07 -0.04 1.64 1.56 3h1aA1 LEU 207 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.69 3h1aA1 LEU 207 HD23 -0.52 -0.02 -0.18 -0.04 0.89 0.14 3h1aA1 ASN 208 H -0.01 0.62 -0.02 -0.55 8.53 8.58 3h1aA1 ASN 208 HA -0.00 0.02 0.33 -0.75 4.76 4.36 3h1aA1 ASN 208 HB2 0.01 0.13 -0.08 -0.04 2.88 2.89 3h1aA1 ASN 208 HB3 -0.01 0.13 -0.16 -0.04 2.79 2.70 3h1aA1 ASN 208 HD21 -0.01 -0.06 0.07 -0.04 7.03 6.99 3h1aA1 ASN 208 HD22 -0.01 0.05 0.06 -0.04 7.74 7.79 3h1aA1 GLY 209 H -0.03 0.05 -0.23 -0.55 8.43 7.68 3h1aA1 GLY 209 HA2 -0.02 -0.06 0.27 -0.51 4.01 3.69 3h1aA1 GLY 209 HA3 -0.02 0.18 0.72 -0.51 4.01 4.38 3h1aA1 ALA 210 H -0.04 0.59 -0.39 -0.55 8.40 8.01 3h1aA1 ALA 210 HA -0.00 0.04 0.48 -0.75 4.34 4.10 3h1aA1 ALA 210 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 3h1aA1 ASP 211 H -0.01 0.14 0.13 -0.55 8.40 8.11 3h1aA1 ASP 211 HA -0.09 0.08 0.56 -0.75 4.63 4.43 3h1aA1 ASP 211 HB2 -0.03 0.12 0.15 -0.04 2.71 2.90 3h1aA1 ASP 211 HB3 -0.02 -0.07 0.13 -0.04 2.70 2.71 3h1aA1 ALA 212 H -0.12 0.22 0.15 -0.55 8.40 8.10 3h1aA1 ALA 212 HA -0.20 0.12 0.24 -0.75 4.34 3.74 3h1aA1 ALA 212 HB3 -0.09 -0.00 -0.05 -0.04 1.41 1.23 3h1aA1 LYS 213 H -0.20 0.01 -0.58 -0.55 8.42 7.09 3h1aA1 LYS 213 HA -0.41 0.18 0.80 -0.75 4.32 4.13 3h1aA1 LYS 213 HB2 -0.33 0.01 -0.07 -0.04 1.87 1.44 3h1aA1 LYS 213 HB3 -0.75 0.08 0.09 -0.04 1.79 1.17 3h1aA1 LYS 213 HG2 -0.74 -0.02 -0.18 -0.04 1.46 0.48 3h1aA1 LYS 213 HG3 -0.33 -0.07 -0.11 -0.04 1.46 0.91 3h1aA1 LYS 213 HD2 -0.31 0.02 -0.04 -0.04 1.69 1.32 3h1aA1 LYS 213 HD3 -0.72 0.06 -0.02 -0.04 1.68 0.96 3h1aA1 LYS 213 HE2 -0.47 -0.06 -0.08 -0.04 2.99 2.34 3h1aA1 LYS 213 HE3 -0.21 -0.01 -0.06 -0.04 2.99 2.67 3h1aA1 HIS 214 H -0.09 0.51 -0.28 -0.55 8.41 8.00 3h1aA1 HIS 214 HA -0.12 0.14 0.52 -0.75 4.63 4.41 3h1aA1 HIS 214 HB2 -0.16 0.06 0.13 -0.04 3.26 3.26 3h1aA1 HIS 214 HB3 -0.35 -0.10 0.04 -0.04 3.20 2.75 3h1aA1 HIS 214 HD2 0.06 0.00 0.02 -0.04 6.97 7.01 3h1aA1 HIS 214 HE1 -0.83 0.08 -0.04 -0.04 7.75 6.91 3h1aA1 PRO 215 HA 0.12 0.17 -0.00 -0.51 4.44 4.23 3h1aA1 PRO 215 HB2 -0.07 0.04 -0.09 -0.04 2.28 2.11 3h1aA1 PRO 215 HB3 0.03 0.01 0.01 -0.04 2.02 2.03 3h1aA1 PRO 215 HG2 -0.36 0.05 0.06 -0.04 2.03 1.74 3h1aA1 PRO 215 HG3 -0.13 0.16 0.06 -0.04 2.03 2.08 3h1aA1 PRO 215 HD2 -1.06 0.05 0.16 -0.04 3.68 2.79 3h1aA1 PRO 215 HD3 -0.32 0.20 0.27 -0.04 3.65 3.76 3h1aA1 TYR 216 H 0.77 0.06 -0.39 -0.55 8.29 8.18 3h1aA1 TYR 216 HA 0.14 0.18 0.51 -0.75 4.56 4.64 3h1aA1 TYR 216 HB2 0.33 -0.04 -0.09 -0.04 3.06 3.22 3h1aA1 TYR 216 HB3 0.23 -0.01 -0.03 -0.04 2.98 3.13 3h1aA1 TYR 216 HD2 0.11 0.00 -0.23 -0.04 7.15 6.99 3h1aA1 TYR 216 HE2 0.07 0.05 -0.13 -0.04 6.85 6.80 3h1aA1 ALA 217 H 0.01 0.18 -0.38 -0.55 8.40 7.67 3h1aA1 ALA 217 HA -0.22 0.10 0.73 -0.75 4.34 4.20 3h1aA1 ALA 217 HB3 -0.96 0.00 -0.03 -0.04 1.41 0.38 3h1aA1 SER 218 H 0.01 0.86 -0.14 -0.55 8.46 8.64 3h1aA1 SER 218 HA -0.03 0.11 0.61 -0.75 4.49 4.42 3h1aA1 SER 218 HB2 0.28 0.10 0.09 -0.04 3.95 4.37 3h1aA1 SER 218 HB3 0.35 -0.09 0.17 -0.04 3.93 4.32 3h1aA1 PRO 219 HA 0.09 0.19 0.38 -0.51 4.44 4.59 3h1aA1 PRO 219 HB2 0.02 0.00 -0.06 -0.04 2.28 2.19 3h1aA1 PRO 219 HB3 0.06 0.10 -0.07 -0.04 2.02 2.06 3h1aA1 PRO 219 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 3h1aA1 PRO 219 HG3 0.05 0.06 -0.13 -0.04 2.03 1.97 3h1aA1 PRO 219 HD2 -0.01 -0.04 0.06 -0.04 3.68 3.65 3h1aA1 PRO 219 HD3 0.02 0.21 -0.65 -0.04 3.65 3.18 3h1aA1 ASN 220 H -0.06 0.50 -0.27 -0.55 8.53 8.15 3h1aA1 ASN 220 HA -0.13 0.09 0.50 -0.75 4.76 4.47 3h1aA1 ASN 220 HB2 -0.26 0.16 0.05 -0.04 2.88 2.79 3h1aA1 ASN 220 HB3 -0.46 -0.06 -0.01 -0.04 2.79 2.23 3h1aA1 ASN 220 HD21 -0.01 0.37 0.16 -0.04 7.03 7.51 3h1aA1 ASN 220 HD22 -0.07 -0.13 -0.07 -0.04 7.74 7.43 3h1aA1 PHE 221 H 0.01 0.50 -0.35 -0.55 8.34 7.95 3h1aA1 PHE 221 HA -0.00 0.13 0.73 -0.75 4.62 4.72 3h1aA1 PHE 221 HB2 -0.03 0.16 -0.03 -0.04 3.15 3.22 3h1aA1 PHE 221 HB3 -0.03 -0.03 0.13 -0.04 3.06 3.10 3h1aA1 PHE 221 HD2 -0.02 0.12 0.02 -0.04 7.28 7.36 3h1aA1 PHE 221 HE2 -0.00 -0.11 -0.02 -0.04 7.38 7.20 3h1aA1 PHE 221 HZ 0.01 -0.10 -0.07 -0.04 7.32 7.12 3h1aA1 ALA 222 H 0.04 0.53 -0.20 -0.55 8.40 8.22 3h1aA1 ALA 222 HA 0.07 0.07 0.57 -0.75 4.34 4.29 3h1aA1 ALA 222 HB3 0.10 0.04 0.02 -0.04 1.41 1.52 3h1aA1 ASN 223 H 0.05 0.11 0.14 -0.55 8.53 8.28 3h1aA1 ASN 223 HA 0.03 0.13 0.89 -0.75 4.76 5.06 3h1aA1 ASN 223 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 3h1aA1 ASN 223 HB3 0.03 0.01 0.20 -0.04 2.79 2.99 3h1aA1 ASN 223 HD21 0.02 0.04 -0.00 -0.04 7.03 7.05 3h1aA1 ASN 223 HD22 0.02 -0.01 0.02 -0.04 7.74 7.74 3h1aA1 LEU 224 H 0.02 0.20 0.08 -0.55 8.37 8.12 3h1aA1 LEU 224 HA 0.03 0.16 0.36 -0.75 4.35 4.14 3h1aA1 LEU 224 HB2 0.01 0.03 -0.06 -0.04 1.64 1.58 3h1aA1 LEU 224 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 3h1aA1 LEU 224 HG 0.01 0.16 -0.15 -0.04 1.64 1.62 3h1aA1 LEU 224 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 3h1aA1 LEU 224 HD23 0.02 0.01 -0.26 -0.04 0.89 0.62 3h1aA1 LYS 225 H 0.02 -0.04 -0.29 -0.55 8.42 7.56 3h1aA1 LYS 225 HA 0.02 0.21 0.33 -0.75 4.32 4.13 3h1aA1 LYS 225 HB2 0.02 -0.13 0.11 -0.04 1.87 1.83 3h1aA1 LYS 225 HB3 0.02 0.00 -0.02 -0.04 1.79 1.75 3h1aA1 LYS 225 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 3h1aA1 LYS 225 HG3 0.02 0.52 0.21 -0.04 1.46 2.17 3h1aA1 LYS 225 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 3h1aA1 LYS 225 HD3 0.02 -0.09 0.04 -0.04 1.68 1.61 3h1aA1 LYS 225 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 3h1aA1 LYS 225 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 3h1aA1 GLY 226 H 0.02 0.17 0.15 -0.55 8.43 8.22 3h1aA1 GLY 226 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 3h1aA1 GLY 226 HA3 0.02 0.12 0.69 -0.51 4.01 4.33 3h1aA1 LEU 227 H 0.02 0.28 -0.08 -0.55 8.37 8.04 3h1aA1 LEU 227 HA 0.01 0.08 0.43 -0.75 4.35 4.12 3h1aA1 LEU 227 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.53 3h1aA1 LEU 227 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 3h1aA1 LEU 227 HG 0.01 0.34 0.03 -0.04 1.64 1.98 3h1aA1 LEU 227 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 3h1aA1 LEU 227 HD23 0.00 -0.02 -0.25 -0.04 0.89 0.58 3h1aA1 PRO 228 HA 0.03 0.09 0.35 -0.51 4.44 4.40 3h1aA1 PRO 228 HB2 0.02 0.15 -0.18 -0.04 2.28 2.23 3h1aA1 PRO 228 HB3 0.03 0.10 0.01 -0.04 2.02 2.12 3h1aA1 PRO 228 HG2 0.01 -0.04 -0.30 -0.04 2.03 1.65 3h1aA1 PRO 228 HG3 -0.00 0.06 -0.15 -0.04 2.03 1.90 3h1aA1 PRO 228 HD2 -0.01 -0.03 0.05 -0.04 3.68 3.65 3h1aA1 PRO 228 HD3 -0.00 0.10 0.15 -0.04 3.65 3.86 3h1aA1 PRO 229 HA 0.09 0.15 0.59 -0.51 4.44 4.77 3h1aA1 PRO 229 HB2 0.08 -0.01 0.10 -0.04 2.28 2.40 3h1aA1 PRO 229 HB3 0.14 -0.04 0.12 -0.04 2.02 2.19 3h1aA1 PRO 229 HG2 -0.03 0.08 0.16 -0.04 2.03 2.20 3h1aA1 PRO 229 HG3 0.03 -0.05 0.14 -0.04 2.03 2.11 3h1aA1 PRO 229 HD2 0.00 0.50 0.27 -0.04 3.68 4.41 3h1aA1 PRO 229 HD3 0.02 0.06 0.21 -0.04 3.65 3.90 3h1aA1 LEU 230 H 0.12 0.65 0.40 -0.55 8.37 8.99 3h1aA1 LEU 230 HA 0.02 0.35 1.01 -0.75 4.35 4.97 3h1aA1 LEU 230 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 3h1aA1 LEU 230 HB3 -0.05 -0.14 -0.16 -0.04 1.64 1.25 3h1aA1 LEU 230 HG -0.03 -0.05 -0.10 -0.04 1.64 1.42 3h1aA1 LEU 230 HD13 0.00 0.10 -0.20 -0.04 0.93 0.79 3h1aA1 LEU 230 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.68 3h1aA1 LEU 231 H -0.36 0.54 0.36 -0.55 8.37 8.37 3h1aA1 LEU 231 HA -0.54 0.22 1.01 -0.75 4.35 4.29 3h1aA1 LEU 231 HB2 -1.87 0.04 0.10 -0.04 1.64 -0.13 3h1aA1 LEU 231 HB3 -0.57 -0.11 0.15 -0.04 1.64 1.07 3h1aA1 LEU 231 HG -0.94 0.03 -0.00 -0.04 1.64 0.68 3h1aA1 LEU 231 HD13 -0.35 -0.02 -0.13 -0.04 0.93 0.39 3h1aA1 LEU 231 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 3h1aA1 ILE 232 H -0.07 0.74 0.28 -0.55 8.25 8.65 3h1aA1 ILE 232 HA -0.05 0.36 1.10 -0.75 4.18 4.83 3h1aA1 ILE 232 HB 0.04 -0.11 0.13 -0.04 1.89 1.92 3h1aA1 ILE 232 HG12 -0.02 0.04 -0.07 -0.04 1.49 1.39 3h1aA1 ILE 232 HG13 -0.04 0.01 -0.30 -0.04 1.21 0.83 3h1aA1 ILE 232 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.77 3h1aA1 ILE 232 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 3h1aA1 HIS 233 H 0.06 0.53 0.27 -0.55 8.41 8.72 3h1aA1 HIS 233 HA 0.26 0.29 0.99 -0.75 4.63 5.42 3h1aA1 HIS 233 HB2 -0.10 0.02 0.17 -0.04 3.26 3.32 3h1aA1 HIS 233 HB3 0.07 -0.15 -0.01 -0.04 3.20 3.07 3h1aA1 HIS 233 HD2 0.21 0.09 -0.24 -0.04 6.97 6.98 3h1aA1 HIS 233 HE1 0.09 0.16 0.06 -0.04 7.75 8.02 3h1aA1 VAL 234 H 0.38 0.66 0.35 -0.55 8.24 9.09 3h1aA1 VAL 234 HA 0.36 -0.03 0.65 -0.75 4.13 4.36 3h1aA1 VAL 234 HB 0.17 0.08 -0.23 -0.04 2.12 2.09 3h1aA1 VAL 234 HG13 0.13 0.03 -0.28 -0.04 0.97 0.81 3h1aA1 VAL 234 HG23 0.14 0.00 -0.03 -0.04 0.95 1.01 3h1aA1 GLY 235 H 0.21 0.10 0.01 -0.55 8.43 8.21 3h1aA1 GLY 235 HA2 -0.30 0.18 0.69 -0.51 4.01 4.07 3h1aA1 GLY 235 HA3 -0.06 0.10 -0.09 -0.51 4.01 3.46 3h1aA1 ARG 236 H -0.10 0.47 0.11 -0.55 8.46 8.38 3h1aA1 ARG 236 HA -0.02 0.08 0.52 -0.75 4.34 4.17 3h1aA1 ARG 236 HB2 -0.04 0.02 -0.09 -0.04 1.90 1.75 3h1aA1 ARG 236 HB3 -0.06 -0.14 0.07 -0.04 1.80 1.62 3h1aA1 ARG 236 HG2 -0.04 0.04 -0.12 -0.04 1.67 1.50 3h1aA1 ARG 236 HG3 -0.02 0.00 0.09 -0.04 1.67 1.70 3h1aA1 ARG 236 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.10 3h1aA1 ARG 236 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.19 3h1aA1 ASP 237 H -0.06 0.38 -0.26 -0.55 8.40 7.91 3h1aA1 ASP 237 HA -0.03 0.14 0.60 -0.75 4.63 4.59 3h1aA1 ASP 237 HB2 -0.04 0.10 -0.18 -0.04 2.71 2.55 3h1aA1 ASP 237 HB3 -0.03 0.20 -0.02 -0.04 2.70 2.81 3h1aA1 GLU 238 H -0.02 0.36 -0.60 -0.55 8.60 7.79 3h1aA1 GLU 238 HA -0.03 0.29 0.77 -0.75 4.29 4.57 3h1aA1 GLU 238 HB2 -0.01 -0.32 -0.15 -0.04 2.09 1.57 3h1aA1 GLU 238 HB3 0.06 -0.02 0.11 -0.04 1.99 2.10 3h1aA1 GLU 238 HG2 0.10 0.06 -0.36 -0.04 2.34 2.10 3h1aA1 GLU 238 HG3 0.07 0.27 -0.06 -0.04 2.34 2.58 3h1aA1 VAL 239 H -0.13 0.22 0.10 -0.55 8.24 7.87 3h1aA1 VAL 239 HA -0.31 0.31 0.27 -0.75 4.13 3.65 3h1aA1 VAL 239 HB -0.18 -0.01 0.16 -0.04 2.12 2.04 3h1aA1 VAL 239 HG13 -0.48 -0.02 -0.14 -0.04 0.97 0.29 3h1aA1 VAL 239 HG23 -0.08 0.08 0.02 -0.04 0.95 0.94 3h1aA1 LEU 240 H -0.18 0.05 -0.32 -0.55 8.37 7.37 3h1aA1 LEU 240 HA -0.26 0.09 0.57 -0.75 4.35 3.99 3h1aA1 LEU 240 HB2 0.03 -0.02 -0.03 -0.04 1.64 1.57 3h1aA1 LEU 240 HB3 0.07 0.11 0.07 -0.04 1.64 1.84 3h1aA1 LEU 240 HG -0.23 -0.04 -0.11 -0.04 1.64 1.21 3h1aA1 LEU 240 HD13 -0.08 0.04 -0.08 -0.04 0.93 0.76 3h1aA1 LEU 240 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 3h1aA1 LEU 241 H -0.11 0.57 -0.45 -0.55 8.37 7.83 3h1aA1 LEU 241 HA 0.02 0.06 0.35 -0.75 4.35 4.03 3h1aA1 LEU 241 HB2 -0.05 0.29 0.15 -0.04 1.64 1.99 3h1aA1 LEU 241 HB3 -0.03 -0.11 0.01 -0.04 1.64 1.47 3h1aA1 LEU 241 HG -0.00 0.14 0.08 -0.04 1.64 1.81 3h1aA1 LEU 241 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 3h1aA1 LEU 241 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 3h1aA1 ASP 242 H -0.06 0.13 -0.15 -0.55 8.40 7.78 3h1aA1 ASP 242 HA 0.02 0.10 0.38 -0.75 4.63 4.38 3h1aA1 ASP 242 HB2 0.03 -0.06 0.08 -0.04 2.71 2.72 3h1aA1 ASP 242 HB3 0.05 0.08 0.05 -0.04 2.70 2.84 3h1aA1 ASP 243 H 0.05 0.11 -0.29 -0.55 8.40 7.72 3h1aA1 ASP 243 HA 0.08 0.02 0.27 -0.75 4.63 4.25 3h1aA1 ASP 243 HB2 0.13 0.22 0.11 -0.04 2.71 3.13 3h1aA1 ASP 243 HB3 0.14 0.02 -0.06 -0.04 2.70 2.77 3h1aA1 SER 244 H 0.06 0.35 -0.36 -0.55 8.46 7.96 3h1aA1 SER 244 HA 0.05 0.08 0.38 -0.75 4.49 4.25 3h1aA1 SER 244 HB2 0.07 0.12 0.09 -0.04 3.95 4.20 3h1aA1 SER 244 HB3 0.08 -0.00 -0.14 -0.04 3.93 3.83 3h1aA1 ILE 245 H 0.03 0.49 0.05 -0.55 8.25 8.28 3h1aA1 ILE 245 HA 0.03 0.07 0.46 -0.75 4.18 3.98 3h1aA1 ILE 245 HB 0.02 -0.06 0.09 -0.04 1.89 1.90 3h1aA1 ILE 245 HG12 0.03 0.03 -0.03 -0.04 1.49 1.47 3h1aA1 ILE 245 HG13 0.03 0.06 -0.05 -0.04 1.21 1.21 3h1aA1 ILE 245 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 3h1aA1 ILE 245 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 3h1aA1 LYS 246 H 0.02 0.70 -0.16 -0.55 8.42 8.43 3h1aA1 LYS 246 HA -0.00 0.03 0.30 -0.75 4.32 3.89 3h1aA1 LYS 246 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 3h1aA1 LYS 246 HB3 -0.05 0.05 0.01 -0.04 1.79 1.76 3h1aA1 LYS 246 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.45 3h1aA1 LYS 246 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 3h1aA1 LYS 246 HD2 0.02 -0.08 -0.09 -0.04 1.69 1.49 3h1aA1 LYS 246 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 3h1aA1 LYS 246 HE2 0.02 0.07 -0.02 -0.04 2.99 3.03 3h1aA1 LYS 246 HE3 0.04 -0.14 -0.01 -0.04 2.99 2.84 3h1aA1 LEU 247 H 0.00 0.55 -0.13 -0.55 8.37 8.24 3h1aA1 LEU 247 HA -0.03 0.04 0.47 -0.75 4.35 4.08 3h1aA1 LEU 247 HB2 0.01 -0.01 0.07 -0.04 1.64 1.66 3h1aA1 LEU 247 HB3 0.02 0.05 0.12 -0.04 1.64 1.78 3h1aA1 LEU 247 HG 0.00 0.03 -0.37 -0.04 1.64 1.26 3h1aA1 LEU 247 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3h1aA1 LEU 247 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 3h1aA1 ASP 248 H 0.01 0.42 -0.35 -0.55 8.40 7.94 3h1aA1 ASP 248 HA 0.01 0.05 0.31 -0.75 4.63 4.25 3h1aA1 ASP 248 HB2 0.02 -0.00 0.04 -0.04 2.71 2.74 3h1aA1 ASP 248 HB3 0.02 0.13 0.18 -0.04 2.70 2.99 3h1aA1 ALA 249 H 0.01 0.47 -0.03 -0.55 8.40 8.30 3h1aA1 ALA 249 HA 0.01 0.01 0.44 -0.75 4.34 4.04 3h1aA1 ALA 249 HB3 0.00 0.01 0.10 -0.04 1.41 1.47 3h1aA1 LYS 250 H -0.01 0.59 -0.12 -0.55 8.42 8.33 3h1aA1 LYS 250 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 3h1aA1 LYS 250 HB2 -0.04 0.05 0.16 -0.04 1.87 2.00 3h1aA1 LYS 250 HB3 -0.02 0.05 0.15 -0.04 1.79 1.92 3h1aA1 LYS 250 HG2 -0.03 0.08 -0.02 -0.04 1.46 1.44 3h1aA1 LYS 250 HG3 -0.01 -0.08 -0.06 -0.04 1.46 1.27 3h1aA1 LYS 250 HD2 -0.02 -0.11 0.05 -0.04 1.69 1.57 3h1aA1 LYS 250 HD3 -0.06 0.12 0.07 -0.04 1.68 1.76 3h1aA1 LYS 250 HE2 0.01 -0.11 -0.03 -0.04 2.99 2.82 3h1aA1 LYS 250 HE3 0.00 0.07 -0.13 -0.04 2.99 2.89 3h1aA1 ALA 251 H -0.00 0.60 -0.11 -0.55 8.40 8.34 3h1aA1 ALA 251 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 3h1aA1 ALA 251 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3h1aA1 LYS 252 H 0.01 0.68 0.03 -0.55 8.42 8.58 3h1aA1 LYS 252 HA 0.02 0.17 0.42 -0.75 4.32 4.18 3h1aA1 LYS 252 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 3h1aA1 LYS 252 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 3h1aA1 LYS 252 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 3h1aA1 LYS 252 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 3h1aA1 LYS 252 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3h1aA1 LYS 252 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 3h1aA1 LYS 252 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 3h1aA1 LYS 252 HE3 0.02 -0.06 -0.20 -0.04 2.99 2.71 3h1aA1 ALA 253 H 0.01 0.57 -0.21 -0.55 8.40 8.23 3h1aA1 ALA 253 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 3h1aA1 ALA 253 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 3h1aA1 ASP 254 H 0.01 0.50 -0.22 -0.55 8.40 8.14 3h1aA1 ASP 254 HA 0.01 0.08 0.72 -0.75 4.63 4.69 3h1aA1 ASP 254 HB2 0.01 0.21 0.09 -0.04 2.71 2.98 3h1aA1 ASP 254 HB3 0.02 -0.13 -0.07 -0.04 2.70 2.47 3h1aA1 GLY 255 H 0.01 0.42 -0.31 -0.55 8.43 8.01 3h1aA1 GLY 255 HA2 0.02 -0.00 0.23 -0.51 4.01 3.75 3h1aA1 GLY 255 HA3 0.02 0.06 0.57 -0.51 4.01 4.14 3h1aA1 VAL 256 H 0.02 0.52 -0.10 -0.55 8.24 8.13 3h1aA1 VAL 256 HA 0.02 0.15 0.37 -0.75 4.13 3.93 3h1aA1 VAL 256 HB 0.02 -0.15 -0.07 -0.04 2.12 1.88 3h1aA1 VAL 256 HG13 0.02 0.02 -0.35 -0.04 0.97 0.62 3h1aA1 VAL 256 HG23 0.02 0.01 -0.12 -0.04 0.95 0.81 3h1aA1 LYS 257 H 0.04 0.23 0.07 -0.55 8.42 8.20 3h1aA1 LYS 257 HA 0.04 0.04 0.63 -0.75 4.32 4.28 3h1aA1 LYS 257 HB2 0.05 0.05 0.19 -0.04 1.87 2.13 3h1aA1 LYS 257 HB3 0.08 -0.04 0.04 -0.04 1.79 1.83 3h1aA1 LYS 257 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 3h1aA1 LYS 257 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 3h1aA1 LYS 257 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 3h1aA1 LYS 257 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 3h1aA1 LYS 257 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 3h1aA1 LYS 257 HE3 0.03 0.04 0.06 -0.04 2.99 3.08 3h1aA1 SER 258 H 0.04 0.24 0.23 -0.55 8.46 8.42 3h1aA1 SER 258 HA 0.03 0.22 1.01 -0.75 4.49 5.00 3h1aA1 SER 258 HB2 0.02 0.06 -0.14 -0.04 3.95 3.84 3h1aA1 SER 258 HB3 0.02 -0.03 0.07 -0.04 3.93 3.96 3h1aA1 THR 259 H -0.02 0.63 0.28 -0.55 8.28 8.62 3h1aA1 THR 259 HA 0.03 0.09 0.76 -0.75 4.39 4.52 3h1aA1 THR 259 HB -0.06 0.03 0.21 -0.04 4.32 4.46 3h1aA1 THR 259 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.13 3h1aA1 LEU 260 H 0.04 0.24 0.13 -0.55 8.37 8.24 3h1aA1 LEU 260 HA 0.07 0.21 0.88 -0.75 4.35 4.76 3h1aA1 LEU 260 HB2 0.04 0.01 -0.02 -0.04 1.64 1.62 3h1aA1 LEU 260 HB3 0.05 -0.03 0.07 -0.04 1.64 1.68 3h1aA1 LEU 260 HG 0.05 0.08 -0.13 -0.04 1.64 1.60 3h1aA1 LEU 260 HD13 0.05 -0.04 -0.20 -0.04 0.93 0.70 3h1aA1 LEU 260 HD23 0.11 -0.01 -0.30 -0.04 0.89 0.65 3h1aA1 GLU 261 H 0.23 0.79 0.32 -0.55 8.60 9.39 3h1aA1 GLU 261 HA 0.09 0.18 1.00 -0.75 4.29 4.81 3h1aA1 GLU 261 HB2 0.51 -0.05 0.13 -0.04 2.09 2.64 3h1aA1 GLU 261 HB3 0.13 -0.01 -0.03 -0.04 1.99 2.03 3h1aA1 GLU 261 HG2 0.11 0.05 -0.16 -0.04 2.34 2.30 3h1aA1 GLU 261 HG3 0.21 0.02 -0.29 -0.04 2.34 2.25 3h1aA1 ILE 262 H 0.06 0.23 0.08 -0.55 8.25 8.08 3h1aA1 ILE 262 HA 0.17 0.18 0.73 -0.75 4.18 4.52 3h1aA1 ILE 262 HB 0.02 0.03 0.08 -0.04 1.89 1.97 3h1aA1 ILE 262 HG12 0.06 -0.03 -0.18 -0.04 1.49 1.30 3h1aA1 ILE 262 HG13 0.08 -0.01 -0.29 -0.04 1.21 0.94 3h1aA1 ILE 262 HG23 0.01 -0.02 -0.29 -0.04 0.93 0.59 3h1aA1 ILE 262 HD13 0.02 0.01 -0.08 -0.04 0.88 0.80 3h1aA1 TRP 263 H 0.15 0.43 0.27 -0.55 7.97 8.27 3h1aA1 TRP 263 HA -0.18 0.16 0.67 -0.75 4.62 4.51 3h1aA1 TRP 263 HB2 -0.85 -0.03 0.20 -0.04 3.23 2.51 3h1aA1 TRP 263 HB3 -0.61 0.03 0.01 -0.04 3.23 2.62 3h1aA1 TRP 263 HD1 -0.05 0.13 -0.32 -0.04 7.22 6.94 3h1aA1 TRP 263 HE1 -0.28 0.06 -0.06 -0.04 10.20 9.88 3h1aA1 TRP 263 HE3 -0.21 -0.03 -0.04 -0.04 7.59 7.26 3h1aA1 TRP 263 HZ2 0.08 0.07 -0.05 -0.04 7.44 7.50 3h1aA1 TRP 263 HZ3 0.07 -0.07 -0.01 -0.04 7.13 7.08 3h1aA1 TRP 263 HH2 0.09 0.02 -0.29 -0.04 7.19 6.97 3h1aA1 ASP 264 H -0.11 0.20 0.19 -0.55 8.40 8.13 3h1aA1 ASP 264 HA -0.07 -0.03 0.20 -0.75 4.63 3.97 3h1aA1 ASP 264 HB2 -0.09 0.05 0.13 -0.04 2.71 2.76 3h1aA1 ASP 264 HB3 -0.07 0.03 0.10 -0.04 2.70 2.72 3h1aA1 ASP 265 H -0.07 0.13 0.16 -0.55 8.40 8.07 3h1aA1 ASP 265 HA -0.07 0.05 0.35 -0.75 4.63 4.21 3h1aA1 ASP 265 HB2 -0.08 0.09 0.10 -0.04 2.71 2.79 3h1aA1 ASP 265 HB3 -0.06 -0.00 0.20 -0.04 2.70 2.79 3h1aA1 MET 266 H -0.22 0.18 -0.26 -0.55 8.47 7.61 3h1aA1 MET 266 HA -0.24 0.19 0.67 -0.75 4.52 4.38 3h1aA1 MET 266 HB2 -0.92 0.02 0.09 -0.04 2.15 1.30 3h1aA1 MET 266 HB3 -1.18 -0.03 0.02 -0.04 2.03 0.80 3h1aA1 MET 266 HG2 -0.45 0.24 -0.21 -0.04 2.63 2.17 3h1aA1 MET 266 HG3 -1.67 -0.03 -0.09 -0.04 2.56 0.72 3h1aA1 MET 266 HE3 -0.10 0.06 -0.16 -0.04 2.10 1.86 3h1aA1 ILE 267 H 0.05 0.12 0.11 -0.55 8.25 7.98 3h1aA1 ILE 267 HA 0.08 0.27 0.64 -0.75 4.18 4.42 3h1aA1 ILE 267 HB 0.14 -0.01 0.08 -0.04 1.89 2.06 3h1aA1 ILE 267 HG12 0.15 -0.10 0.05 -0.04 1.49 1.55 3h1aA1 ILE 267 HG13 0.34 0.00 -0.26 -0.04 1.21 1.25 3h1aA1 ILE 267 HG23 0.01 0.08 -0.03 -0.04 0.93 0.94 3h1aA1 ILE 267 HD13 -0.03 0.04 -0.07 -0.04 0.88 0.78 3h1aA1 HIS 268 H 0.25 0.18 0.05 -0.55 8.41 8.35 3h1aA1 HIS 268 HA 0.19 -0.09 0.47 -0.75 4.63 4.45 3h1aA1 HIS 268 HB2 0.06 -0.04 0.11 -0.04 3.26 3.36 3h1aA1 HIS 268 HB3 0.11 0.11 0.04 -0.04 3.20 3.42 3h1aA1 HIS 268 HD2 0.03 0.11 -0.09 -0.04 6.97 6.98 3h1aA1 HIS 268 HE1 0.03 0.15 0.09 -0.04 7.75 7.98 3h1aA1 VAL 269 H 0.02 0.07 0.14 -0.55 8.24 7.92 3h1aA1 VAL 269 HA -0.21 -0.02 0.30 -0.75 4.13 3.45 3h1aA1 VAL 269 HB -0.18 0.21 0.02 -0.04 2.12 2.13 3h1aA1 VAL 269 HG13 -0.20 -0.02 0.01 -0.04 0.97 0.72 3h1aA1 VAL 269 HG23 -0.68 -0.02 -0.15 -0.04 0.95 0.07 3h1aA1 TRP 270 H 0.63 0.19 -0.13 -0.55 7.97 8.12 3h1aA1 TRP 270 HA 0.35 0.17 0.23 -0.75 4.62 4.62 3h1aA1 TRP 270 HB2 0.07 0.00 0.01 -0.04 3.23 3.28 3h1aA1 TRP 270 HB3 0.06 0.09 0.05 -0.04 3.23 3.39 3h1aA1 TRP 270 HD1 -0.16 -0.11 -0.51 -0.04 7.22 6.39 3h1aA1 TRP 270 HE1 -0.95 0.25 -0.25 -0.04 10.20 9.22 3h1aA1 TRP 270 HE3 0.03 0.25 -0.02 -0.04 7.59 7.81 3h1aA1 TRP 270 HZ2 -2.75 0.08 -0.05 -0.04 7.44 4.68 3h1aA1 TRP 270 HZ3 0.01 -0.18 -0.42 -0.04 7.13 6.50 3h1aA1 TRP 270 HH2 -0.53 0.06 -0.07 -0.04 7.19 6.60 3h1aA1 HIS 271 H -0.61 0.02 -0.33 -0.55 8.41 6.95 3h1aA1 HIS 271 HA -0.39 0.10 0.45 -0.75 4.63 4.03 3h1aA1 HIS 271 HB2 -0.37 -0.01 -0.10 -0.04 3.26 2.75 3h1aA1 HIS 271 HB3 -0.32 0.10 -0.02 -0.04 3.20 2.92 3h1aA1 HIS 271 HD2 -0.35 0.10 -0.21 -0.04 6.97 6.46 3h1aA1 HIS 271 HE1 -2.15 -0.04 -0.08 -0.04 7.75 5.44 3h1aA1 ALA 272 H -0.14 0.59 -0.42 -0.55 8.40 7.89 3h1aA1 ALA 272 HA -0.09 -0.02 0.22 -0.75 4.34 3.70 3h1aA1 ALA 272 HB3 -0.49 0.02 0.08 -0.04 1.41 0.98 3h1aA1 PHE 273 H 0.06 0.41 -0.60 -0.55 8.34 7.66 3h1aA1 PHE 273 HA 0.17 0.23 0.85 -0.75 4.62 5.11 3h1aA1 PHE 273 HB2 0.11 0.06 0.05 -0.04 3.15 3.33 3h1aA1 PHE 273 HB3 0.08 -0.06 0.12 -0.04 3.06 3.16 3h1aA1 PHE 273 HD2 0.22 -0.02 0.00 -0.04 7.28 7.44 3h1aA1 PHE 273 HE2 0.06 0.04 -0.07 -0.04 7.38 7.37 3h1aA1 PHE 273 HZ 0.02 0.02 -0.06 -0.04 7.32 7.27 3h1aA1 HIS 274 H 0.09 0.55 -0.22 -0.55 8.41 8.28 3h1aA1 HIS 274 HA 0.03 -0.08 0.52 -0.75 4.63 4.34 3h1aA1 HIS 274 HB2 -0.03 -0.03 -0.07 -0.04 3.26 3.09 3h1aA1 HIS 274 HB3 -0.05 0.06 -0.11 -0.04 3.20 3.06 3h1aA1 HIS 274 HD2 -0.06 0.16 0.03 -0.04 6.97 7.05 3h1aA1 HIS 274 HE1 -0.06 -0.01 -0.10 -0.04 7.75 7.53 3h1aA1 PRO 275 HA -0.11 0.05 0.24 -0.51 4.44 4.10 3h1aA1 PRO 275 HB2 -0.54 0.03 -0.01 -0.04 2.28 1.72 3h1aA1 PRO 275 HB3 -0.36 0.03 0.04 -0.04 2.02 1.69 3h1aA1 PRO 275 HG2 -1.44 0.08 0.03 -0.04 2.03 0.66 3h1aA1 PRO 275 HG3 -0.67 0.03 0.00 -0.04 2.03 1.34 3h1aA1 PRO 275 HD2 -0.60 0.08 -0.22 -0.04 3.68 2.89 3h1aA1 PRO 275 HD3 -1.57 0.09 -0.09 -0.04 3.65 2.03 3h1aA1 MET 276 H -0.10 0.00 -0.27 -0.55 8.47 7.55 3h1aA1 MET 276 HA -0.03 0.24 0.98 -0.75 4.52 4.95 3h1aA1 MET 276 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.21 3h1aA1 MET 276 HB3 -0.05 -0.00 -0.03 -0.04 2.03 1.91 3h1aA1 MET 276 HG2 0.06 0.17 -0.20 -0.04 2.63 2.62 3h1aA1 MET 276 HG3 0.01 -0.06 -0.07 -0.04 2.56 2.41 3h1aA1 MET 276 HE3 -0.28 -0.00 0.02 -0.04 2.10 1.79 3h1aA1 LEU 277 H 0.04 0.41 -0.20 -0.55 8.37 8.08 3h1aA1 LEU 277 HA 0.06 0.21 1.03 -0.75 4.35 4.89 3h1aA1 LEU 277 HB2 0.11 0.11 -0.20 -0.04 1.64 1.61 3h1aA1 LEU 277 HB3 0.18 0.04 -0.06 -0.04 1.64 1.76 3h1aA1 LEU 277 HG 0.16 -0.32 -0.13 -0.04 1.64 1.31 3h1aA1 LEU 277 HD13 0.04 0.03 -0.07 -0.04 0.93 0.89 3h1aA1 LEU 277 HD23 0.25 0.03 -0.08 -0.04 0.89 1.06 3h1aA1 PRO 278 HA 0.08 0.15 0.43 -0.51 4.44 4.59 3h1aA1 PRO 278 HB2 0.08 -0.03 0.09 -0.04 2.28 2.38 3h1aA1 PRO 278 HB3 0.07 0.09 0.09 -0.04 2.02 2.23 3h1aA1 PRO 278 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 3h1aA1 PRO 278 HG3 0.04 0.13 0.04 -0.04 2.03 2.20 3h1aA1 PRO 278 HD2 0.05 -0.04 0.21 -0.04 3.68 3.87 3h1aA1 PRO 278 HD3 0.04 0.32 0.14 -0.04 3.65 4.11 3h1aA1 GLU 279 H 0.14 0.12 -0.21 -0.55 8.60 8.11 3h1aA1 GLU 279 HA 0.33 0.09 0.34 -0.75 4.29 4.30 3h1aA1 GLU 279 HB2 0.15 -0.01 -0.03 -0.04 2.09 2.16 3h1aA1 GLU 279 HB3 0.25 0.02 -0.04 -0.04 1.99 2.18 3h1aA1 GLU 279 HG2 0.14 0.08 -0.01 -0.04 2.34 2.51 3h1aA1 GLU 279 HG3 0.24 0.05 -0.01 -0.04 2.34 2.57 3h1aA1 GLY 280 H 0.22 0.20 -0.41 -0.55 8.43 7.89 3h1aA1 GLY 280 HA2 -0.17 -0.09 0.18 -0.51 4.01 3.42 3h1aA1 GLY 280 HA3 0.12 0.16 0.13 -0.51 4.01 3.91 3h1aA1 LYS 281 H 0.10 0.50 -0.02 -0.55 8.42 8.45 3h1aA1 LYS 281 HA 0.02 0.03 0.46 -0.75 4.32 4.08 3h1aA1 LYS 281 HB2 0.08 0.10 0.20 -0.04 1.87 2.20 3h1aA1 LYS 281 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.75 3h1aA1 LYS 281 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 3h1aA1 LYS 281 HG3 0.11 -0.01 0.02 -0.04 1.46 1.53 3h1aA1 LYS 281 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.65 3h1aA1 LYS 281 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 3h1aA1 LYS 281 HE2 0.07 -0.07 -0.08 -0.04 2.99 2.86 3h1aA1 LYS 281 HE3 0.08 0.27 -0.13 -0.04 2.99 3.17 3h1aA1 GLN 282 H 0.14 0.44 -0.10 -0.55 8.47 8.39 3h1aA1 GLN 282 HA 0.14 0.07 0.34 -0.75 4.36 4.16 3h1aA1 GLN 282 HB2 0.51 0.00 -0.00 -0.04 2.15 2.62 3h1aA1 GLN 282 HB3 0.31 0.00 0.03 -0.04 2.02 2.32 3h1aA1 GLN 282 HG2 0.14 0.00 -0.00 -0.04 2.40 2.50 3h1aA1 GLN 282 HG3 0.18 0.42 0.03 -0.04 2.39 2.98 3h1aA1 GLN 282 HE21 0.18 -0.01 -0.06 -0.04 6.97 7.04 3h1aA1 GLN 282 HE22 0.54 0.00 -0.04 -0.04 7.69 8.15 3h1aA1 ALA 283 H -0.10 0.57 -0.20 -0.55 8.40 8.13 3h1aA1 ALA 283 HA -0.02 0.05 0.51 -0.75 4.34 4.13 3h1aA1 ALA 283 HB3 -1.14 -0.00 0.06 -0.04 1.41 0.29 3h1aA1 ILE 284 H -0.16 0.50 -0.14 -0.55 8.25 7.90 3h1aA1 ILE 284 HA 0.02 -0.01 0.54 -0.75 4.18 3.98 3h1aA1 ILE 284 HB -0.08 0.17 0.14 -0.04 1.89 2.08 3h1aA1 ILE 284 HG12 -0.04 -0.07 -0.00 -0.04 1.49 1.34 3h1aA1 ILE 284 HG13 -0.12 0.02 0.09 -0.04 1.21 1.16 3h1aA1 ILE 284 HG23 -0.09 -0.03 -0.28 -0.04 0.93 0.49 3h1aA1 ILE 284 HD13 -0.17 -0.01 -0.02 -0.04 0.88 0.65 3h1aA1 VAL 285 H 0.05 0.42 -0.13 -0.55 8.24 8.02 3h1aA1 VAL 285 HA 0.05 0.05 0.33 -0.75 4.13 3.80 3h1aA1 VAL 285 HB 0.11 0.05 0.19 -0.04 2.12 2.43 3h1aA1 VAL 285 HG13 0.09 -0.00 -0.08 -0.04 0.97 0.94 3h1aA1 VAL 285 HG23 0.05 0.03 0.02 -0.04 0.95 1.00 3h1aA1 ARG 286 H 0.18 0.36 -0.39 -0.55 8.46 8.06 3h1aA1 ARG 286 HA 0.18 0.01 0.30 -0.75 4.34 4.07 3h1aA1 ARG 286 HB2 0.34 0.01 0.09 -0.04 1.90 2.30 3h1aA1 ARG 286 HB3 0.45 0.06 0.17 -0.04 1.80 2.44 3h1aA1 ARG 286 HG2 0.53 -0.05 -0.02 -0.04 1.67 2.09 3h1aA1 ARG 286 HG3 0.38 0.02 -0.17 -0.04 1.67 1.86 3h1aA1 ARG 286 HD2 0.22 -0.05 0.08 -0.04 3.22 3.43 3h1aA1 ARG 286 HD3 0.22 -0.00 -0.00 -0.04 3.22 3.39 3h1aA1 VAL 287 H 0.09 0.44 -0.14 -0.55 8.24 8.08 3h1aA1 VAL 287 HA -0.07 -0.00 0.41 -0.75 4.13 3.72 3h1aA1 VAL 287 HB -0.02 0.08 0.16 -0.04 2.12 2.31 3h1aA1 VAL 287 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.74 3h1aA1 VAL 287 HG23 -0.21 0.04 0.00 -0.04 0.95 0.74 3h1aA1 GLY 288 H 0.04 0.46 -0.15 -0.55 8.43 8.24 3h1aA1 GLY 288 HA2 0.05 -0.02 0.25 -0.51 4.01 3.78 3h1aA1 GLY 288 HA3 0.06 0.07 -0.11 -0.51 4.01 3.52 3h1aA1 GLU 289 H 0.10 0.40 -0.19 -0.55 8.60 8.36 3h1aA1 GLU 289 HA 0.07 0.07 0.31 -0.75 4.29 3.98 3h1aA1 GLU 289 HB2 0.13 0.01 0.13 -0.04 2.09 2.31 3h1aA1 GLU 289 HB3 0.09 -0.06 0.01 -0.04 1.99 1.99 3h1aA1 GLU 289 HG2 0.07 -0.00 -0.00 -0.04 2.34 2.37 3h1aA1 GLU 289 HG3 0.08 0.15 -0.02 -0.04 2.34 2.51 3h1aA1 PHE 290 H 0.20 0.56 -0.09 -0.55 8.34 8.46 3h1aA1 PHE 290 HA -0.03 -0.04 0.36 -0.75 4.62 4.15 3h1aA1 PHE 290 HB2 -0.00 -0.04 0.10 -0.04 3.15 3.18 3h1aA1 PHE 290 HB3 -0.08 0.12 0.16 -0.04 3.06 3.22 3h1aA1 PHE 290 HD2 -0.07 -0.01 -0.15 -0.04 7.28 7.01 3h1aA1 PHE 290 HE2 -0.06 0.02 -0.15 -0.04 7.38 7.15 3h1aA1 PHE 290 HZ -0.04 0.00 -0.44 -0.04 7.32 6.80 3h1aA1 MET 291 H -0.00 0.59 -0.09 -0.55 8.47 8.42 3h1aA1 MET 291 HA -0.58 -0.01 0.34 -0.75 4.52 3.51 3h1aA1 MET 291 HB2 -0.24 0.13 0.08 -0.04 2.15 2.08 3h1aA1 MET 291 HB3 -1.17 0.01 -0.08 -0.04 2.03 0.75 3h1aA1 MET 291 HG2 -0.23 -0.07 -0.10 -0.04 2.63 2.19 3h1aA1 MET 291 HG3 -0.06 0.21 -0.05 -0.04 2.56 2.62 3h1aA1 MET 291 HE3 0.01 -0.04 -0.20 -0.04 2.10 1.83 3h1aA1 ARG 292 H -0.08 0.53 -0.22 -0.55 8.46 8.14 3h1aA1 ARG 292 HA 0.33 0.05 0.54 -0.75 4.34 4.50 3h1aA1 ARG 292 HB2 0.08 0.12 0.17 -0.04 1.90 2.22 3h1aA1 ARG 292 HB3 0.14 -0.11 0.00 -0.04 1.80 1.79 3h1aA1 ARG 292 HG2 0.43 -0.01 0.00 -0.04 1.67 2.06 3h1aA1 ARG 292 HG3 0.21 0.08 0.10 -0.04 1.67 2.01 3h1aA1 ARG 292 HD2 0.13 -0.13 -0.05 -0.04 3.22 3.13 3h1aA1 ARG 292 HD3 0.17 0.11 -0.26 -0.04 3.22 3.20 3h1aA1 GLU 293 H -0.08 0.73 0.12 -0.55 8.60 8.82 3h1aA1 GLU 293 HA -0.02 -0.04 0.48 -0.75 4.29 3.96 3h1aA1 GLU 293 HB2 -0.27 0.09 0.14 -0.04 2.09 2.01 3h1aA1 GLU 293 HB3 -0.09 -0.07 0.03 -0.04 1.99 1.81 3h1aA1 GLU 293 HG2 0.00 -0.07 0.01 -0.04 2.34 2.25 3h1aA1 GLU 293 HG3 -0.01 0.35 -0.07 -0.04 2.34 2.57 3h1aA1 GLN 294 H -0.43 0.62 -0.21 -0.55 8.47 7.90 3h1aA1 GLN 294 HA -0.23 -0.05 0.26 -0.75 4.36 3.59 3h1aA1 GLN 294 HB2 -0.61 0.07 0.05 -0.04 2.15 1.62 3h1aA1 GLN 294 HB3 -0.32 0.14 -0.02 -0.04 2.02 1.77 3h1aA1 GLN 294 HG2 -1.45 0.14 0.02 -0.04 2.40 1.08 3h1aA1 GLN 294 HG3 -0.82 -0.03 -0.03 -0.04 2.39 1.47 3h1aA1 GLN 294 HE21 -0.23 -0.05 -0.06 -0.04 6.97 6.59 3h1aA1 GLN 294 HE22 -0.91 -0.03 -0.05 -0.04 7.69 6.67 3h1aA1 TRP 295 H -0.15 0.54 -0.07 -0.55 7.97 7.74 3h1aA1 TRP 295 HA 0.03 0.13 0.70 -0.75 4.62 4.72 3h1aA1 TRP 295 HB2 0.01 0.02 0.15 -0.04 3.23 3.37 3h1aA1 TRP 295 HB3 0.05 -0.08 0.03 -0.04 3.23 3.19 3h1aA1 TRP 295 HD1 0.09 0.26 0.11 -0.04 7.22 7.64 3h1aA1 TRP 295 HE1 0.11 -0.04 -0.59 -0.04 10.20 9.64 3h1aA1 TRP 295 HE3 0.02 -0.02 -0.15 -0.04 7.59 7.40 3h1aA1 TRP 295 HZ2 0.09 -0.01 -0.23 -0.04 7.44 7.25 3h1aA1 TRP 295 HZ3 0.04 0.20 -0.15 -0.04 7.13 7.18 3h1aA1 TRP 295 HH2 0.07 -0.12 -0.23 -0.04 7.19 6.87 3h1aA1 ALA 296 H 0.13 0.56 -0.16 -0.55 8.40 8.38 3h1aA1 ALA 296 HA 0.11 -0.01 0.45 -0.75 4.34 4.13 3h1aA1 ALA 296 HB3 0.06 -0.03 0.12 -0.04 1.41 1.52 3h1aA1 ALA 297 H 0.03 0.56 -0.20 -0.55 8.40 8.24 3h1aA1 ALA 297 HA 0.02 -0.07 0.17 -0.75 4.34 3.70 3h1aA1 ALA 297 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47