============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 27 0.840 60.247 -23.103 -19.814 -99.200 -91.000 PHE 29 1.000 59.628 -18.263 -24.237 -99.200 -91.000 TYR 32 0.840 55.975 -23.258 -16.619 -99.200 -91.000 TRP 33 1.040 53.019 -14.719 -16.822 -99.200 -91.000 TRP6 33 1.020 52.547 -12.442 -16.427 -99.200 -91.000 TRP 36 1.040 64.459 -10.136 -17.377 -99.200 -91.000 TRP6 36 1.020 66.543 -10.795 -18.273 -99.200 -91.000 TRP 47 1.040 60.078 -9.364 -8.774 -99.200 -91.000 TRP6 47 1.020 58.258 -8.127 -9.630 -99.200 -91.000 TYR 60 0.840 58.577 -2.919 -17.019 -99.200 -91.000 PHE 64 1.000 65.134 -2.313 -11.279 -99.200 -91.000 TYR 80 0.840 65.524 -10.940 -26.773 -99.200 -91.000 TRP 83 1.040 69.488 -1.082 -18.444 -99.200 -91.000 TRP6 83 1.020 69.937 -3.389 -18.630 -99.200 -91.000 TYR 94 0.840 71.122 -5.842 -14.431 -99.200 -91.000 TYR 95 0.840 71.709 -13.794 -10.723 -99.200 -91.000 TYR 105 0.840 58.193 -20.749 -6.013 -99.200 -91.000 PHE 106 1.000 61.435 -14.568 -10.453 -99.200 -91.000 PHE 108 1.000 63.324 -25.393 -12.516 -99.200 -91.000 TRP 109 1.040 66.376 -18.363 -9.327 -99.200 -91.000 TRP6 109 1.020 66.370 -16.067 -8.770 -99.200 -91.000 PHE 128 1.000 103.976 -11.019 -15.742 -99.200 -91.000 TYR 148 0.840 91.913 -8.737 -14.285 -99.200 -91.000 PHE 149 1.000 87.839 -1.199 -15.672 -99.200 -91.000 TRP 157 1.040 95.220 -23.750 -12.129 -99.200 -91.000 TRP6 157 1.020 97.539 -23.390 -12.375 -99.200 -91.000 HIS 167 0.900 92.018 -22.702 -2.241 -99.200 -91.000 PHE 169 1.000 94.307 -16.819 -3.145 -99.200 -91.000 TYR 179 0.840 89.087 -4.572 -10.719 -99.200 -91.000 TYR 197 0.840 100.864 -29.907 -12.113 -99.200 -91.000 HIS 203 0.900 89.745 -8.817 -19.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmwH1 GLU 1 HA -0.04 -0.06 0.17 -0.75 4.29 3.62 3hmwH1 GLU 1 HB2 -0.05 -0.04 0.09 -0.04 2.09 2.05 3hmwH1 GLU 1 HB3 -0.03 -0.01 -0.00 -0.04 1.99 1.91 3hmwH1 GLU 1 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.31 3hmwH1 GLU 1 HG3 -0.01 0.00 0.05 -0.04 2.34 2.33 3hmwH1 VAL 2 H -0.24 0.08 0.10 -0.55 8.24 7.63 3hmwH1 VAL 2 HA -0.12 0.11 0.59 -0.75 4.13 3.95 3hmwH1 VAL 2 HB -1.17 -0.02 0.12 -0.04 2.12 1.01 3hmwH1 VAL 2 HG13 -0.84 -0.03 -0.24 -0.04 0.97 -0.19 3hmwH1 VAL 2 HG23 -0.44 -0.01 -0.02 -0.04 0.95 0.45 3hmwH1 GLN 3 H -0.01 0.56 0.39 -0.55 8.47 8.86 3hmwH1 GLN 3 HA -0.05 0.13 0.85 -0.75 4.36 4.55 3hmwH1 GLN 3 HB2 -0.02 -0.00 0.04 -0.04 2.15 2.13 3hmwH1 GLN 3 HB3 -0.01 -0.07 -0.06 -0.04 2.02 1.85 3hmwH1 GLN 3 HG2 -0.02 0.04 -0.14 -0.04 2.40 2.24 3hmwH1 GLN 3 HG3 -0.04 0.18 -0.60 -0.04 2.39 1.88 3hmwH1 GLN 3 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 3hmwH1 GLN 3 HE22 -0.02 0.07 -0.10 -0.04 7.69 7.60 3hmwH1 LEU 4 H 0.01 0.25 0.01 -0.55 8.37 8.10 3hmwH1 LEU 4 HA 0.00 0.29 0.76 -0.75 4.35 4.65 3hmwH1 LEU 4 HB2 -0.00 0.04 -0.18 -0.04 1.64 1.46 3hmwH1 LEU 4 HB3 -0.08 -0.05 -0.13 -0.04 1.64 1.34 3hmwH1 LEU 4 HG -0.05 -0.03 -0.49 -0.04 1.64 1.03 3hmwH1 LEU 4 HD13 -0.16 -0.02 -0.34 -0.04 0.93 0.36 3hmwH1 LEU 4 HD23 0.02 0.06 -0.16 -0.04 0.89 0.77 3hmwH1 VAL 5 H -0.01 0.62 0.15 -0.55 8.24 8.45 3hmwH1 VAL 5 HA 0.01 0.09 0.88 -0.75 4.13 4.35 3hmwH1 VAL 5 HB -0.01 0.01 0.16 -0.04 2.12 2.23 3hmwH1 VAL 5 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 3hmwH1 VAL 5 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 3hmwH1 GLN 6 H 0.03 0.13 0.25 -0.55 8.47 8.34 3hmwH1 GLN 6 HA 0.04 0.26 1.00 -0.75 4.36 4.92 3hmwH1 GLN 6 HB2 0.05 0.06 -0.01 -0.04 2.15 2.21 3hmwH1 GLN 6 HB3 0.11 0.10 0.08 -0.04 2.02 2.28 3hmwH1 GLN 6 HG2 -0.02 0.05 -0.08 -0.04 2.40 2.31 3hmwH1 GLN 6 HG3 0.02 -0.12 0.02 -0.04 2.39 2.28 3hmwH1 GLN 6 HE21 0.27 0.41 0.12 -0.04 6.97 7.72 3hmwH1 GLN 6 HE22 0.26 0.12 -0.02 -0.04 7.69 8.00 3hmwH1 SER 7 H 0.09 0.28 0.26 -0.55 8.46 8.55 3hmwH1 SER 7 HA 0.04 0.06 0.47 -0.75 4.49 4.30 3hmwH1 SER 7 HB2 0.05 0.03 0.18 -0.04 3.95 4.17 3hmwH1 SER 7 HB3 0.07 -0.03 0.18 -0.04 3.93 4.11 3hmwH1 GLY 8 H 0.02 0.05 0.16 -0.55 8.43 8.11 3hmwH1 GLY 8 HA2 0.01 0.09 0.39 -0.51 4.01 3.98 3hmwH1 GLY 8 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 3hmwH1 ALA 9 H -0.02 0.05 0.19 -0.55 8.40 8.08 3hmwH1 ALA 9 HA -0.00 0.17 0.52 -0.75 4.34 4.27 3hmwH1 ALA 9 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 3hmwH1 GLU 10 H -0.02 0.56 0.40 -0.55 8.60 9.00 3hmwH1 GLU 10 HA -0.03 0.15 0.90 -0.75 4.29 4.56 3hmwH1 GLU 10 HB2 -0.06 -0.07 0.10 -0.04 2.09 2.02 3hmwH1 GLU 10 HB3 -0.05 -0.01 -0.06 -0.04 1.99 1.83 3hmwH1 GLU 10 HG2 0.00 0.24 -0.13 -0.04 2.34 2.42 3hmwH1 GLU 10 HG3 -0.00 -0.09 -0.08 -0.04 2.34 2.13 3hmwH1 VAL 11 H -0.04 0.23 0.16 -0.55 8.24 8.04 3hmwH1 VAL 11 HA -0.04 0.29 1.07 -0.75 4.13 4.69 3hmwH1 VAL 11 HB -0.00 0.03 0.02 -0.04 2.12 2.14 3hmwH1 VAL 11 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.77 3hmwH1 VAL 11 HG23 -0.03 -0.01 0.13 -0.04 0.95 1.01 3hmwH1 LYS 12 H -0.04 0.74 0.33 -0.55 8.42 8.90 3hmwH1 LYS 12 HA -0.02 0.17 0.98 -0.75 4.32 4.70 3hmwH1 LYS 12 HB2 -0.10 -0.06 -0.17 -0.04 1.87 1.51 3hmwH1 LYS 12 HB3 -0.05 0.04 -0.08 -0.04 1.79 1.66 3hmwH1 LYS 12 HG2 -0.06 -0.12 -0.60 -0.04 1.46 0.65 3hmwH1 LYS 12 HG3 -0.08 -0.02 -0.22 -0.04 1.46 1.09 3hmwH1 LYS 12 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 3hmwH1 LYS 12 HD3 -0.02 0.14 0.06 -0.04 1.68 1.82 3hmwH1 LYS 12 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3hmwH1 LYS 12 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 3hmwH1 LYS 13 H -0.01 0.12 0.16 -0.55 8.42 8.14 3hmwH1 LYS 13 HA 0.01 0.30 0.74 -0.75 4.32 4.62 3hmwH1 LYS 13 HB2 0.00 -0.04 0.05 -0.04 1.87 1.83 3hmwH1 LYS 13 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 3hmwH1 LYS 13 HG2 0.03 0.17 -0.05 -0.04 1.46 1.58 3hmwH1 LYS 13 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 3hmwH1 LYS 13 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 3hmwH1 LYS 13 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 3hmwH1 LYS 13 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 3hmwH1 LYS 13 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 3hmwH1 PRO 14 HA -0.02 0.07 0.19 -0.51 4.44 4.17 3hmwH1 PRO 14 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 3hmwH1 PRO 14 HB3 -0.00 -0.03 0.05 -0.04 2.02 1.99 3hmwH1 PRO 14 HG2 0.01 0.01 -0.01 -0.04 2.03 1.99 3hmwH1 PRO 14 HG3 0.00 0.00 -0.15 -0.04 2.03 1.84 3hmwH1 PRO 14 HD2 0.01 0.13 -0.00 -0.04 3.68 3.77 3hmwH1 PRO 14 HD3 0.01 0.14 -0.15 -0.04 3.65 3.61 3hmwH1 GLY 15 H -0.01 0.60 0.21 -0.55 8.43 8.68 3hmwH1 GLY 15 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 3hmwH1 GLY 15 HA3 -0.00 0.13 0.74 -0.51 4.01 4.37 3hmwH1 GLU 16 H -0.01 0.44 -0.29 -0.55 8.60 8.19 3hmwH1 GLU 16 HA -0.00 0.08 0.55 -0.75 4.29 4.16 3hmwH1 GLU 16 HB2 -0.03 0.04 0.04 -0.04 2.09 2.10 3hmwH1 GLU 16 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 3hmwH1 GLU 16 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3hmwH1 GLU 16 HG3 -0.01 0.13 -0.00 -0.04 2.34 2.42 3hmwH1 SER 17 H 0.01 0.10 0.17 -0.55 8.46 8.18 3hmwH1 SER 17 HA 0.06 0.08 0.53 -0.75 4.49 4.40 3hmwH1 SER 17 HB2 0.04 0.09 0.13 -0.04 3.95 4.17 3hmwH1 SER 17 HB3 0.03 0.22 0.09 -0.04 3.93 4.22 3hmwH1 LEU 18 H 0.15 0.50 0.20 -0.55 8.37 8.67 3hmwH1 LEU 18 HA 0.04 0.15 0.77 -0.75 4.35 4.56 3hmwH1 LEU 18 HB2 -0.08 0.08 -0.35 -0.04 1.64 1.26 3hmwH1 LEU 18 HB3 0.02 -0.09 -0.09 -0.04 1.64 1.45 3hmwH1 LEU 18 HG 0.14 -0.03 -0.36 -0.04 1.64 1.35 3hmwH1 LEU 18 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.80 3hmwH1 LEU 18 HD23 -0.44 0.00 -0.18 -0.04 0.89 0.23 3hmwH1 LYS 19 H 0.07 0.25 0.08 -0.55 8.42 8.26 3hmwH1 LYS 19 HA 0.07 0.30 0.96 -0.75 4.32 4.89 3hmwH1 LYS 19 HB2 -0.01 0.01 -0.14 -0.04 1.87 1.69 3hmwH1 LYS 19 HB3 0.01 -0.03 0.09 -0.04 1.79 1.83 3hmwH1 LYS 19 HG2 0.08 -0.01 -0.27 -0.04 1.46 1.21 3hmwH1 LYS 19 HG3 -0.03 0.05 -0.10 -0.04 1.46 1.34 3hmwH1 LYS 19 HD2 -0.17 0.00 -0.12 -0.04 1.69 1.36 3hmwH1 LYS 19 HD3 -0.12 -0.02 -0.09 -0.04 1.68 1.41 3hmwH1 LYS 19 HE2 -0.53 -0.01 -0.18 -0.04 2.99 2.24 3hmwH1 LYS 19 HE3 -0.90 -0.01 -0.18 -0.04 2.99 1.86 3hmwH1 ILE 20 H 0.07 0.55 0.27 -0.55 8.25 8.60 3hmwH1 ILE 20 HA 0.12 0.18 0.98 -0.75 4.18 4.71 3hmwH1 ILE 20 HB 0.17 0.02 0.05 -0.04 1.89 2.09 3hmwH1 ILE 20 HG12 0.12 0.07 0.04 -0.04 1.49 1.68 3hmwH1 ILE 20 HG13 -0.14 -0.09 -0.06 -0.04 1.21 0.87 3hmwH1 ILE 20 HG23 0.09 0.01 -0.13 -0.04 0.93 0.86 3hmwH1 ILE 20 HD13 0.13 0.01 -0.10 -0.04 0.88 0.88 3hmwH1 SER 21 H 0.16 0.09 0.24 -0.55 8.46 8.41 3hmwH1 SER 21 HA 0.11 0.35 1.11 -0.75 4.49 5.31 3hmwH1 SER 21 HB2 -0.14 0.02 0.03 -0.04 3.95 3.82 3hmwH1 SER 21 HB3 0.22 0.02 -0.14 -0.04 3.93 3.99 3hmwH1 CYS 22 H -0.10 0.55 0.30 -0.55 8.50 8.70 3hmwH1 CYS 22 HA -0.01 0.23 0.76 -0.75 4.58 4.81 3hmwH1 CYS 22 HB2 -0.17 0.01 -0.17 -0.04 2.97 2.60 3hmwH1 CYS 22 HB3 -0.09 -0.02 0.01 -0.04 2.97 2.83 3hmwH1 LYS 23 H -0.03 0.80 0.29 -0.55 8.42 8.92 3hmwH1 LYS 23 HA -0.10 0.20 1.02 -0.75 4.32 4.69 3hmwH1 LYS 23 HB2 -0.07 -0.04 0.03 -0.04 1.87 1.75 3hmwH1 LYS 23 HB3 -0.04 -0.00 0.21 -0.04 1.79 1.92 3hmwH1 LYS 23 HG2 -0.05 -0.09 -0.05 -0.04 1.46 1.23 3hmwH1 LYS 23 HG3 -0.07 0.02 -0.41 -0.04 1.46 0.97 3hmwH1 LYS 23 HD2 -0.16 0.28 0.01 -0.04 1.69 1.78 3hmwH1 LYS 23 HD3 -0.10 -0.08 -0.01 -0.04 1.68 1.45 3hmwH1 LYS 23 HE2 -0.07 -0.11 -0.04 -0.04 2.99 2.73 3hmwH1 LYS 23 HE3 -0.10 0.00 -0.08 -0.04 2.99 2.77 3hmwH1 GLY 24 H -0.03 0.57 0.45 -0.55 8.43 8.87 3hmwH1 GLY 24 HA2 0.10 0.29 0.86 -0.51 4.01 4.75 3hmwH1 GLY 24 HA3 0.19 -0.06 0.36 -0.51 4.01 4.00 3hmwH1 SER 25 H 0.08 0.48 0.40 -0.55 8.46 8.87 3hmwH1 SER 25 HA -0.16 0.04 0.57 -0.75 4.49 4.19 3hmwH1 SER 25 HB2 -0.06 -0.08 0.12 -0.04 3.95 3.89 3hmwH1 SER 25 HB3 -0.07 0.15 -0.13 -0.04 3.93 3.84 3hmwH1 GLY 26 H -0.07 0.13 0.18 -0.55 8.43 8.12 3hmwH1 GLY 26 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.75 3hmwH1 GLY 26 HA3 -0.01 0.45 0.51 -0.51 4.01 4.45 3hmwH1 TYR 27 H -0.15 0.19 -0.06 -0.55 8.29 7.72 3hmwH1 TYR 27 HA -0.04 0.09 0.33 -0.75 4.56 4.19 3hmwH1 TYR 27 HB2 -0.21 -0.04 0.05 -0.04 3.06 2.82 3hmwH1 TYR 27 HB3 -0.22 0.17 -0.23 -0.04 2.98 2.66 3hmwH1 TYR 27 HD2 -0.16 0.08 -0.39 -0.04 7.15 6.64 3hmwH1 TYR 27 HE2 -0.07 0.08 -0.11 -0.04 6.85 6.71 3hmwH1 SER 28 H 0.22 0.19 0.06 -0.55 8.46 8.38 3hmwH1 SER 28 HA 0.01 0.08 0.59 -0.75 4.49 4.42 3hmwH1 SER 28 HB2 0.12 0.06 0.12 -0.04 3.95 4.20 3hmwH1 SER 28 HB3 0.25 0.02 0.19 -0.04 3.93 4.34 3hmwH1 PHE 29 H -0.03 0.24 0.24 -0.55 8.34 8.24 3hmwH1 PHE 29 HA -0.36 0.09 0.19 -0.75 4.62 3.79 3hmwH1 PHE 29 HB2 -0.27 0.10 0.15 -0.04 3.15 3.09 3hmwH1 PHE 29 HB3 -0.11 -0.05 0.14 -0.04 3.06 3.00 3hmwH1 PHE 29 HD2 -0.13 -0.01 -0.06 -0.04 7.28 7.03 3hmwH1 PHE 29 HE2 -0.04 -0.01 -0.17 -0.04 7.38 7.12 3hmwH1 PHE 29 HZ -0.05 0.03 -0.37 -0.04 7.32 6.89 3hmwH1 THR 30 H 0.11 0.04 -0.19 -0.55 8.28 7.70 3hmwH1 THR 30 HA -0.10 0.12 0.35 -0.75 4.39 4.01 3hmwH1 THR 30 HB 0.03 0.01 0.02 -0.04 4.32 4.33 3hmwH1 THR 30 HG23 0.10 0.01 -0.03 -0.04 1.22 1.26 3hmwH1 THR 31 H 0.16 0.33 -0.37 -0.55 8.28 7.86 3hmwH1 THR 31 HA 0.03 0.06 0.40 -0.75 4.39 4.13 3hmwH1 THR 31 HB 0.23 0.08 0.04 -0.04 4.32 4.62 3hmwH1 THR 31 HG23 -0.11 -0.01 0.07 -0.04 1.22 1.13 3hmwH1 TYR 32 H 0.27 0.30 -0.25 -0.55 8.29 8.06 3hmwH1 TYR 32 HA 0.13 0.16 1.00 -0.75 4.56 5.10 3hmwH1 TYR 32 HB2 0.13 -0.00 -0.01 -0.04 3.06 3.14 3hmwH1 TYR 32 HB3 -0.02 0.08 0.01 -0.04 2.98 3.01 3hmwH1 TYR 32 HD2 0.08 0.15 -0.06 -0.04 7.15 7.28 3hmwH1 TYR 32 HE2 0.05 -0.06 -0.01 -0.04 6.85 6.79 3hmwH1 TRP 33 H 0.39 0.16 0.19 -0.55 7.97 8.16 3hmwH1 TRP 33 HA -0.06 0.18 0.81 -0.75 4.62 4.80 3hmwH1 TRP 33 HB2 -0.02 -0.03 0.08 -0.04 3.23 3.23 3hmwH1 TRP 33 HB3 0.00 0.02 -0.06 -0.04 3.23 3.15 3hmwH1 TRP 33 HD1 -0.06 0.01 -0.16 -0.04 7.22 6.97 3hmwH1 TRP 33 HE1 -0.04 -0.01 -0.05 -0.04 10.20 10.06 3hmwH1 TRP 33 HE3 0.02 -0.01 -0.34 -0.04 7.59 7.22 3hmwH1 TRP 33 HZ2 -0.01 -0.04 -0.05 -0.04 7.44 7.30 3hmwH1 TRP 33 HZ3 0.01 0.05 -0.30 -0.04 7.13 6.86 3hmwH1 TRP 33 HH2 -0.00 -0.03 -0.15 -0.04 7.19 6.96 3hmwH1 LEU 34 H -0.03 0.60 0.36 -0.55 8.37 8.75 3hmwH1 LEU 34 HA -0.03 0.23 1.09 -0.75 4.35 4.88 3hmwH1 LEU 34 HB2 -0.09 0.01 0.07 -0.04 1.64 1.59 3hmwH1 LEU 34 HB3 -0.22 -0.00 -0.01 -0.04 1.64 1.38 3hmwH1 LEU 34 HG -0.12 0.07 -0.33 -0.04 1.64 1.22 3hmwH1 LEU 34 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3hmwH1 LEU 34 HD23 -0.11 -0.00 -0.17 -0.04 0.89 0.56 3hmwH1 GLY 35 H -0.29 0.66 0.40 -0.55 8.43 8.65 3hmwH1 GLY 35 HA2 -0.02 0.13 1.03 -0.51 4.01 4.64 3hmwH1 GLY 35 HA3 0.12 0.06 0.42 -0.51 4.01 4.10 3hmwH1 TRP 36 H -0.13 0.44 0.35 -0.55 7.97 8.08 3hmwH1 TRP 36 HA -0.20 0.36 1.10 -0.75 4.62 5.13 3hmwH1 TRP 36 HB2 -0.23 -0.11 0.01 -0.04 3.23 2.85 3hmwH1 TRP 36 HB3 -0.07 0.03 -0.04 -0.04 3.23 3.11 3hmwH1 TRP 36 HD1 -0.18 -0.05 -0.33 -0.04 7.22 6.62 3hmwH1 TRP 36 HE1 -0.10 0.03 -0.22 -0.04 10.20 9.88 3hmwH1 TRP 36 HE3 0.07 0.04 -0.40 -0.04 7.59 7.26 3hmwH1 TRP 36 HZ2 -0.07 -0.01 -0.57 -0.04 7.44 6.75 3hmwH1 TRP 36 HZ3 0.06 0.04 -0.29 -0.04 7.13 6.90 3hmwH1 TRP 36 HH2 -0.02 0.02 -0.47 -0.04 7.19 6.68 3hmwH1 VAL 37 H 0.22 0.81 0.32 -0.55 8.24 9.04 3hmwH1 VAL 37 HA 0.12 0.17 1.03 -0.75 4.13 4.70 3hmwH1 VAL 37 HB 0.42 -0.04 0.04 -0.04 2.12 2.49 3hmwH1 VAL 37 HG13 0.34 0.03 -0.24 -0.04 0.97 1.06 3hmwH1 VAL 37 HG23 0.15 -0.02 -0.29 -0.04 0.95 0.75 3hmwH1 ARG 38 H 0.12 0.41 0.28 -0.55 8.46 8.72 3hmwH1 ARG 38 HA -0.14 0.26 0.99 -0.75 4.34 4.70 3hmwH1 ARG 38 HB2 -0.39 0.08 0.01 -0.04 1.90 1.56 3hmwH1 ARG 38 HB3 0.21 -0.06 0.06 -0.04 1.80 1.97 3hmwH1 ARG 38 HG2 0.39 -0.06 -0.06 -0.04 1.67 1.90 3hmwH1 ARG 38 HG3 0.11 -0.00 -0.66 -0.04 1.67 1.08 3hmwH1 ARG 38 HD2 0.13 -0.06 -0.12 -0.04 3.22 3.13 3hmwH1 ARG 38 HD3 0.02 0.10 -0.13 -0.04 3.22 3.17 3hmwH1 GLN 39 H -0.15 0.68 0.20 -0.55 8.47 8.66 3hmwH1 GLN 39 HA 0.09 0.22 0.73 -0.75 4.36 4.65 3hmwH1 GLN 39 HB2 0.21 -0.06 -0.11 -0.04 2.15 2.15 3hmwH1 GLN 39 HB3 0.21 -0.11 0.12 -0.04 2.02 2.20 3hmwH1 GLN 39 HG2 0.08 -0.03 -0.23 -0.04 2.40 2.18 3hmwH1 GLN 39 HG3 0.09 0.46 -0.04 -0.04 2.39 2.86 3hmwH1 GLN 39 HE21 0.16 -0.03 -0.06 -0.04 6.97 7.00 3hmwH1 GLN 39 HE22 0.29 -0.06 -0.04 -0.04 7.69 7.84 3hmwH1 MET 40 H 0.05 0.10 -0.00 -0.55 8.47 8.07 3hmwH1 MET 40 HA 0.00 0.12 0.65 -0.75 4.52 4.54 3hmwH1 MET 40 HB2 0.06 -0.10 0.07 -0.04 2.15 2.13 3hmwH1 MET 40 HB3 0.04 0.09 0.05 -0.04 2.03 2.17 3hmwH1 MET 40 HG2 0.05 0.28 0.07 -0.04 2.63 2.99 3hmwH1 MET 40 HG3 0.06 -0.11 0.00 -0.04 2.56 2.46 3hmwH1 MET 40 HE3 0.05 -0.01 0.00 -0.04 2.10 2.10 3hmwH1 PRO 41 HA 0.03 -0.00 0.39 -0.51 4.44 4.35 3hmwH1 PRO 41 HB2 0.03 0.02 0.04 -0.04 2.28 2.34 3hmwH1 PRO 41 HB3 0.02 0.01 0.13 -0.04 2.02 2.13 3hmwH1 PRO 41 HG2 0.04 0.01 0.12 -0.04 2.03 2.16 3hmwH1 PRO 41 HG3 0.03 0.05 0.08 -0.04 2.03 2.16 3hmwH1 PRO 41 HD2 0.02 0.21 0.32 -0.04 3.68 4.20 3hmwH1 PRO 41 HD3 0.01 0.08 0.23 -0.04 3.65 3.93 3hmwH1 GLY 42 H 0.04 0.14 0.19 -0.55 8.43 8.24 3hmwH1 GLY 42 HA2 0.03 -0.03 0.39 -0.51 4.01 3.89 3hmwH1 GLY 42 HA3 0.03 0.06 0.43 -0.51 4.01 4.02 3hmwH1 LYS 43 H 0.04 0.49 -0.57 -0.55 8.42 7.82 3hmwH1 LYS 43 HA 0.04 0.13 0.82 -0.75 4.32 4.55 3hmwH1 LYS 43 HB2 0.06 0.06 -0.02 -0.04 1.87 1.93 3hmwH1 LYS 43 HB3 0.06 -0.20 0.13 -0.04 1.79 1.74 3hmwH1 LYS 43 HG2 0.04 -0.00 -0.19 -0.04 1.46 1.26 3hmwH1 LYS 43 HG3 0.04 0.16 -0.18 -0.04 1.46 1.45 3hmwH1 LYS 43 HD2 0.04 0.01 -0.04 -0.04 1.69 1.67 3hmwH1 LYS 43 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.63 3hmwH1 LYS 43 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 3hmwH1 LYS 43 HE3 0.04 -0.02 0.00 -0.04 2.99 2.98 3hmwH1 GLY 44 H 0.06 0.03 0.07 -0.55 8.43 8.05 3hmwH1 GLY 44 HA2 0.05 0.13 0.34 -0.51 4.01 4.02 3hmwH1 GLY 44 HA3 0.06 -0.04 0.37 -0.51 4.01 3.89 3hmwH1 LEU 45 H 0.09 0.11 0.17 -0.55 8.37 8.20 3hmwH1 LEU 45 HA 0.15 0.33 0.93 -0.75 4.35 5.01 3hmwH1 LEU 45 HB2 0.14 -0.05 0.09 -0.04 1.64 1.78 3hmwH1 LEU 45 HB3 0.22 0.00 -0.07 -0.04 1.64 1.75 3hmwH1 LEU 45 HG 0.02 -0.06 -0.11 -0.04 1.64 1.45 3hmwH1 LEU 45 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 3hmwH1 LEU 45 HD23 0.01 0.05 -0.15 -0.04 0.89 0.76 3hmwH1 ASP 46 H 0.22 0.72 0.28 -0.55 8.40 9.06 3hmwH1 ASP 46 HA 0.28 0.13 1.00 -0.75 4.63 5.28 3hmwH1 ASP 46 HB2 0.32 -0.06 0.10 -0.04 2.71 3.04 3hmwH1 ASP 46 HB3 0.42 0.01 -0.04 -0.04 2.70 3.05 3hmwH1 TRP 47 H 0.45 0.16 0.11 -0.55 7.97 8.15 3hmwH1 TRP 47 HA 0.18 0.10 0.61 -0.75 4.62 4.76 3hmwH1 TRP 47 HB2 0.16 0.01 0.12 -0.04 3.23 3.48 3hmwH1 TRP 47 HB3 0.15 -0.03 0.15 -0.04 3.23 3.46 3hmwH1 TRP 47 HD1 0.32 -0.02 -0.04 -0.04 7.22 7.45 3hmwH1 TRP 47 HE1 -0.03 0.04 -0.09 -0.04 10.20 10.09 3hmwH1 TRP 47 HE3 0.13 -0.07 -0.18 -0.04 7.59 7.44 3hmwH1 TRP 47 HZ2 0.03 0.02 -0.16 -0.04 7.44 7.28 3hmwH1 TRP 47 HZ3 0.10 0.04 -0.35 -0.04 7.13 6.87 3hmwH1 TRP 47 HH2 0.06 0.03 -0.10 -0.04 7.19 7.14 3hmwH1 ILE 48 H -0.28 0.59 0.49 -0.55 8.25 8.50 3hmwH1 ILE 48 HA -0.89 0.05 0.65 -0.75 4.18 3.23 3hmwH1 ILE 48 HB -0.26 0.03 0.05 -0.04 1.89 1.67 3hmwH1 ILE 48 HG12 -1.50 0.00 -0.08 -0.04 1.49 -0.12 3hmwH1 ILE 48 HG13 -0.24 0.01 -0.01 -0.04 1.21 0.93 3hmwH1 ILE 48 HG23 -0.54 -0.02 -0.15 -0.04 0.93 0.19 3hmwH1 ILE 48 HD13 0.15 -0.00 -0.19 -0.04 0.88 0.79 3hmwH1 GLY 49 H -0.82 0.34 0.33 -0.55 8.43 7.72 3hmwH1 GLY 49 HA2 -1.63 0.12 0.37 -0.51 4.01 2.36 3hmwH1 GLY 49 HA3 -0.50 0.04 0.60 -0.51 4.01 3.64 3hmwH1 ILE 50 H -0.25 0.53 0.33 -0.55 8.25 8.31 3hmwH1 ILE 50 HA 0.05 0.20 0.93 -0.75 4.18 4.61 3hmwH1 ILE 50 HB 0.44 -0.03 -0.28 -0.04 1.89 1.98 3hmwH1 ILE 50 HG12 0.58 -0.02 -0.16 -0.04 1.49 1.85 3hmwH1 ILE 50 HG13 0.34 0.02 -0.28 -0.04 1.21 1.24 3hmwH1 ILE 50 HG23 0.54 0.00 -0.16 -0.04 0.93 1.27 3hmwH1 ILE 50 HD13 0.23 -0.01 -0.15 -0.04 0.88 0.91 3hmwH1 MET 51 H 0.08 0.72 0.37 -0.55 8.47 9.10 3hmwH1 MET 51 HA -0.34 0.10 0.90 -0.75 4.52 4.43 3hmwH1 MET 51 HB2 -0.24 0.13 0.17 -0.04 2.15 2.18 3hmwH1 MET 51 HB3 -0.14 -0.14 -0.23 -0.04 2.03 1.49 3hmwH1 MET 51 HG2 -0.13 -0.09 -0.14 -0.04 2.63 2.23 3hmwH1 MET 51 HG3 -0.28 0.30 -0.52 -0.04 2.56 2.03 3hmwH1 MET 51 HE3 0.17 -0.03 -0.02 -0.04 2.10 2.17 3hmwH1 SER 52 H -1.10 0.54 0.20 -0.55 8.46 7.55 3hmwH1 SER 52 HA -1.60 0.13 0.74 -0.75 4.49 3.00 3hmwH1 SER 52 HB2 -1.53 0.00 0.05 -0.04 3.95 2.43 3hmwH1 SER 52 HB3 -0.79 0.08 0.07 -0.04 3.93 3.24 3hmwH1 PRO 53 HA -0.14 0.11 0.52 -0.51 4.44 4.42 3hmwH1 PRO 53 HB2 -0.21 -0.07 -0.07 -0.04 2.28 1.89 3hmwH1 PRO 53 HB3 -0.54 -0.03 -0.00 -0.04 2.02 1.42 3hmwH1 PRO 53 HG2 -0.35 0.19 0.17 -0.04 2.03 1.99 3hmwH1 PRO 53 HG3 -0.47 0.05 0.15 -0.04 2.03 1.72 3hmwH1 PRO 53 HD2 -0.31 0.04 0.19 -0.04 3.68 3.57 3hmwH1 PRO 53 HD3 -0.58 0.11 0.26 -0.04 3.65 3.41 3hmwH1 VAL 54 H -0.19 0.10 -0.04 -0.55 8.24 7.57 3hmwH1 VAL 54 HA -0.02 0.06 0.31 -0.75 4.13 3.73 3hmwH1 VAL 54 HB -0.03 0.09 0.12 -0.04 2.12 2.26 3hmwH1 VAL 54 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 3hmwH1 VAL 54 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 3hmwH1 ASP 55 H -0.13 0.02 -0.20 -0.55 8.40 7.54 3hmwH1 ASP 55 HA -0.04 0.27 0.86 -0.75 4.63 4.98 3hmwH1 ASP 55 HB2 -0.02 -0.09 0.19 -0.04 2.71 2.76 3hmwH1 ASP 55 HB3 -0.02 0.06 -0.12 -0.04 2.70 2.58 3hmwH1 SER 56 H -0.03 0.07 0.13 -0.55 8.46 8.09 3hmwH1 SER 56 HA -0.04 0.17 0.35 -0.75 4.49 4.21 3hmwH1 SER 56 HB2 -0.01 0.03 0.03 -0.04 3.95 3.97 3hmwH1 SER 56 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 3hmwH1 ASP 57 H -0.04 -0.06 -0.06 -0.55 8.40 7.68 3hmwH1 ASP 57 HA 0.02 -0.01 0.33 -0.75 4.63 4.21 3hmwH1 ASP 57 HB2 -0.15 -0.06 0.07 -0.04 2.71 2.53 3hmwH1 ASP 57 HB3 0.24 0.07 -0.00 -0.04 2.70 2.96 3hmwH1 ILE 58 H 0.02 0.18 0.26 -0.55 8.25 8.16 3hmwH1 ILE 58 HA -0.14 0.17 0.93 -0.75 4.18 4.38 3hmwH1 ILE 58 HB -0.06 -0.05 0.11 -0.04 1.89 1.85 3hmwH1 ILE 58 HG12 -0.19 -0.01 0.12 -0.04 1.49 1.37 3hmwH1 ILE 58 HG13 -0.11 0.40 -0.19 -0.04 1.21 1.27 3hmwH1 ILE 58 HG23 -0.68 -0.03 -0.06 -0.04 0.93 0.12 3hmwH1 ILE 58 HD13 -0.06 -0.05 -0.00 -0.04 0.88 0.73 3hmwH1 ARG 59 H -0.15 0.58 0.29 -0.55 8.46 8.63 3hmwH1 ARG 59 HA 0.09 0.12 0.92 -0.75 4.34 4.73 3hmwH1 ARG 59 HB2 0.31 0.03 0.09 -0.04 1.90 2.29 3hmwH1 ARG 59 HB3 0.35 0.01 0.04 -0.04 1.80 2.16 3hmwH1 ARG 59 HG2 0.19 0.12 -0.22 -0.04 1.67 1.72 3hmwH1 ARG 59 HG3 0.22 -0.04 -0.10 -0.04 1.67 1.71 3hmwH1 ARG 59 HD2 0.20 0.01 -0.01 -0.04 3.22 3.38 3hmwH1 ARG 59 HD3 0.15 0.04 0.10 -0.04 3.22 3.47 3hmwH1 TYR 60 H 0.18 0.14 0.14 -0.55 8.29 8.20 3hmwH1 TYR 60 HA -0.05 0.14 0.96 -0.75 4.56 4.86 3hmwH1 TYR 60 HB2 0.09 -0.01 0.09 -0.04 3.06 3.18 3hmwH1 TYR 60 HB3 0.09 0.06 0.04 -0.04 2.98 3.13 3hmwH1 TYR 60 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 3hmwH1 TYR 60 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.64 3hmwH1 SER 61 H 0.27 0.56 0.26 -0.55 8.46 9.00 3hmwH1 SER 61 HA 0.43 0.14 0.69 -0.75 4.49 4.99 3hmwH1 SER 61 HB2 0.44 -0.06 0.20 -0.04 3.95 4.48 3hmwH1 SER 61 HB3 0.70 0.07 0.06 -0.04 3.93 4.73 3hmwH1 PRO 62 HA 0.13 0.14 0.46 -0.51 4.44 4.65 3hmwH1 PRO 62 HB2 0.08 0.07 0.01 -0.04 2.28 2.40 3hmwH1 PRO 62 HB3 0.10 0.05 0.12 -0.04 2.02 2.25 3hmwH1 PRO 62 HG2 0.15 -0.10 0.18 -0.04 2.03 2.22 3hmwH1 PRO 62 HG3 0.12 0.08 0.12 -0.04 2.03 2.31 3hmwH1 PRO 62 HD2 0.27 0.12 0.26 -0.04 3.68 4.29 3hmwH1 PRO 62 HD3 0.19 0.17 0.20 -0.04 3.65 4.17 3hmwH1 SER 63 H 0.16 0.14 -0.00 -0.55 8.46 8.20 3hmwH1 SER 63 HA -0.05 0.09 0.30 -0.75 4.49 4.08 3hmwH1 SER 63 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.97 3hmwH1 SER 63 HB3 0.03 -0.02 0.05 -0.04 3.93 3.95 3hmwH1 PHE 64 H 0.29 0.05 -0.64 -0.55 8.34 7.48 3hmwH1 PHE 64 HA 0.02 0.20 0.73 -0.75 4.62 4.82 3hmwH1 PHE 64 HB2 0.10 0.10 0.08 -0.04 3.15 3.40 3hmwH1 PHE 64 HB3 0.00 -0.09 0.06 -0.04 3.06 2.99 3hmwH1 PHE 64 HD2 0.12 -0.02 -0.05 -0.04 7.28 7.28 3hmwH1 PHE 64 HE2 0.25 0.02 -0.14 -0.04 7.38 7.46 3hmwH1 PHE 64 HZ 0.19 0.00 -0.11 -0.04 7.32 7.36 3hmwH1 GLN 65 H 0.12 0.31 -0.14 -0.55 8.47 8.21 3hmwH1 GLN 65 HA -0.24 -0.09 0.47 -0.75 4.36 3.76 3hmwH1 GLN 65 HB2 0.11 0.15 0.15 -0.04 2.15 2.52 3hmwH1 GLN 65 HB3 0.03 0.07 0.19 -0.04 2.02 2.27 3hmwH1 GLN 65 HG2 0.05 -0.03 -0.00 -0.04 2.40 2.38 3hmwH1 GLN 65 HG3 -0.03 0.01 -0.12 -0.04 2.39 2.20 3hmwH1 GLN 65 HE21 0.27 -0.03 0.04 -0.04 6.97 7.21 3hmwH1 GLN 65 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 3hmwH1 GLY 66 H -0.47 0.13 0.33 -0.55 8.43 7.87 3hmwH1 GLY 66 HA2 -0.20 0.00 0.37 -0.51 4.01 3.67 3hmwH1 GLY 66 HA3 -0.11 0.05 0.43 -0.51 4.01 3.88 3hmwH1 GLN 67 H -0.16 0.50 -0.08 -0.55 8.47 8.18 3hmwH1 GLN 67 HA -0.03 0.14 0.89 -0.75 4.36 4.60 3hmwH1 GLN 67 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 3hmwH1 GLN 67 HB3 0.03 -0.08 0.06 -0.04 2.02 1.98 3hmwH1 GLN 67 HG2 -0.05 0.04 -0.50 -0.04 2.40 1.85 3hmwH1 GLN 67 HG3 -0.07 0.10 0.00 -0.04 2.39 2.39 3hmwH1 GLN 67 HE21 -0.03 -0.09 -0.10 -0.04 6.97 6.71 3hmwH1 GLN 67 HE22 -0.04 0.30 -0.19 -0.04 7.69 7.73 3hmwH1 VAL 68 H -0.22 0.21 0.26 -0.55 8.24 7.95 3hmwH1 VAL 68 HA -0.49 0.28 0.87 -0.75 4.13 4.03 3hmwH1 VAL 68 HB -0.67 -0.10 0.01 -0.04 2.12 1.33 3hmwH1 VAL 68 HG13 -1.27 0.02 -0.17 -0.04 0.97 -0.49 3hmwH1 VAL 68 HG23 -0.06 -0.02 -0.05 -0.04 0.95 0.78 3hmwH1 THR 69 H -0.48 0.38 0.27 -0.55 8.28 7.90 3hmwH1 THR 69 HA -0.08 0.12 0.93 -0.75 4.39 4.61 3hmwH1 THR 69 HB -0.17 -0.00 0.03 -0.04 4.32 4.13 3hmwH1 THR 69 HG23 -0.06 -0.01 -0.24 -0.04 1.22 0.88 3hmwH1 MET 70 H 0.14 0.13 0.11 -0.55 8.47 8.30 3hmwH1 MET 70 HA -0.18 0.33 0.91 -0.75 4.52 4.82 3hmwH1 MET 70 HB2 -0.10 -0.04 0.04 -0.04 2.15 2.01 3hmwH1 MET 70 HB3 -0.00 0.08 0.02 -0.04 2.03 2.08 3hmwH1 MET 70 HG2 -0.34 0.08 -0.06 -0.04 2.63 2.27 3hmwH1 MET 70 HG3 -0.05 -0.10 -0.15 -0.04 2.56 2.23 3hmwH1 MET 70 HE3 -0.16 -0.00 -0.25 -0.04 2.10 1.65 3hmwH1 SER 71 H 0.08 0.42 0.29 -0.55 8.46 8.70 3hmwH1 SER 71 HA 0.03 0.16 0.40 -0.75 4.49 4.33 3hmwH1 SER 71 HB2 0.03 -0.03 0.13 -0.04 3.95 4.05 3hmwH1 SER 71 HB3 -0.00 0.11 -0.17 -0.04 3.93 3.83 3hmwH1 VAL 72 H 0.10 0.29 0.20 -0.55 8.24 8.29 3hmwH1 VAL 72 HA 0.23 0.16 0.98 -0.75 4.13 4.75 3hmwH1 VAL 72 HB 0.08 0.03 -0.23 -0.04 2.12 1.97 3hmwH1 VAL 72 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.95 3hmwH1 VAL 72 HG23 0.35 -0.04 -0.08 -0.04 0.95 1.14 3hmwH1 ASP 73 H 0.15 0.93 0.24 -0.55 8.40 9.18 3hmwH1 ASP 73 HA 0.09 0.18 0.88 -0.75 4.63 5.03 3hmwH1 ASP 73 HB2 0.32 0.08 -0.05 -0.04 2.71 3.02 3hmwH1 ASP 73 HB3 0.13 -0.03 0.18 -0.04 2.70 2.94 3hmwH1 LYS 74 H 0.06 0.30 0.00 -0.55 8.42 8.23 3hmwH1 LYS 74 HA -0.01 0.06 0.31 -0.75 4.32 3.93 3hmwH1 LYS 74 HB2 0.03 -0.01 0.09 -0.04 1.87 1.95 3hmwH1 LYS 74 HB3 0.07 -0.01 0.04 -0.04 1.79 1.84 3hmwH1 LYS 74 HG2 0.24 -0.03 -0.04 -0.04 1.46 1.59 3hmwH1 LYS 74 HG3 0.10 0.05 0.05 -0.04 1.46 1.62 3hmwH1 LYS 74 HD2 0.06 -0.11 -0.00 -0.04 1.69 1.60 3hmwH1 LYS 74 HD3 0.05 0.15 -0.00 -0.04 1.68 1.82 3hmwH1 LYS 74 HE2 0.03 -0.11 0.04 -0.04 2.99 2.91 3hmwH1 LYS 74 HE3 0.02 -0.03 0.06 -0.04 2.99 3.00 3hmwH1 SER 75 H -0.03 0.06 -0.36 -0.55 8.46 7.58 3hmwH1 SER 75 HA -0.06 0.10 0.34 -0.75 4.49 4.12 3hmwH1 SER 75 HB2 -0.03 0.04 0.07 -0.04 3.95 3.99 3hmwH1 SER 75 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 3hmwH1 ILE 76 H -0.11 0.24 -0.18 -0.55 8.25 7.65 3hmwH1 ILE 76 HA -0.12 0.23 0.86 -0.75 4.18 4.39 3hmwH1 ILE 76 HB -0.08 0.03 0.16 -0.04 1.89 1.96 3hmwH1 ILE 76 HG12 -0.02 -0.08 0.02 -0.04 1.49 1.37 3hmwH1 ILE 76 HG13 -0.06 -0.01 -0.08 -0.04 1.21 1.02 3hmwH1 ILE 76 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.74 3hmwH1 ILE 76 HD13 0.07 0.00 -0.04 -0.04 0.88 0.87 3hmwH1 THR 77 H -0.38 0.27 -0.34 -0.55 8.28 7.28 3hmwH1 THR 77 HA -1.70 -0.03 0.32 -0.75 4.39 2.22 3hmwH1 THR 77 HB -0.81 -0.04 0.26 -0.04 4.32 3.68 3hmwH1 THR 77 HG23 -0.36 -0.02 0.06 -0.04 1.22 0.86 3hmwH1 THR 78 H -0.35 0.25 -0.14 -0.55 8.28 7.49 3hmwH1 THR 78 HA -0.19 0.29 1.20 -0.75 4.39 4.93 3hmwH1 THR 78 HB -0.19 -0.13 -0.01 -0.04 4.32 3.95 3hmwH1 THR 78 HG23 -0.58 -0.01 -0.19 -0.04 1.22 0.41 3hmwH1 ALA 79 H -0.10 0.75 0.42 -0.55 8.40 8.92 3hmwH1 ALA 79 HA 0.05 0.15 1.09 -0.75 4.34 4.88 3hmwH1 ALA 79 HB3 0.15 0.01 0.07 -0.04 1.41 1.60 3hmwH1 TYR 80 H 0.27 0.61 0.33 -0.55 8.29 8.95 3hmwH1 TYR 80 HA 0.16 0.28 1.11 -0.75 4.56 5.36 3hmwH1 TYR 80 HB2 -0.03 -0.08 -0.13 -0.04 3.06 2.78 3hmwH1 TYR 80 HB3 -0.06 0.07 -0.06 -0.04 2.98 2.89 3hmwH1 TYR 80 HD2 0.03 0.03 -0.41 -0.04 7.15 6.76 3hmwH1 TYR 80 HE2 0.01 -0.03 -0.23 -0.04 6.85 6.57 3hmwH1 LEU 81 H -0.29 0.65 0.32 -0.55 8.37 8.50 3hmwH1 LEU 81 HA -0.77 0.20 0.70 -0.75 4.35 3.73 3hmwH1 LEU 81 HB2 -3.02 0.00 -0.14 -0.04 1.64 -1.56 3hmwH1 LEU 81 HB3 -1.15 -0.03 -0.01 -0.04 1.64 0.41 3hmwH1 LEU 81 HG -1.52 -0.00 -0.19 -0.04 1.64 -0.11 3hmwH1 LEU 81 HD13 -0.88 0.01 -0.12 -0.04 0.93 -0.10 3hmwH1 LEU 81 HD23 -0.64 -0.00 -0.16 -0.04 0.89 0.05 3hmwH1 GLN 82 H -0.77 0.11 0.17 -0.55 8.47 7.43 3hmwH1 GLN 82 HA -0.12 0.33 1.16 -0.75 4.36 4.97 3hmwH1 GLN 82 HB2 -0.17 -0.05 -0.32 -0.04 2.15 1.56 3hmwH1 GLN 82 HB3 -0.21 -0.03 0.04 -0.04 2.02 1.77 3hmwH1 GLN 82 HG2 -0.06 0.01 -0.24 -0.04 2.40 2.07 3hmwH1 GLN 82 HG3 -0.03 0.11 0.00 -0.04 2.39 2.43 3hmwH1 GLN 82 HE21 -0.08 -0.03 -0.12 -0.04 6.97 6.70 3hmwH1 GLN 82 HE22 -0.04 0.03 -0.14 -0.04 7.69 7.50 3hmwH1 TRP 83 H 0.44 0.57 0.35 -0.55 7.97 8.78 3hmwH1 TRP 83 HA -0.08 0.23 0.98 -0.75 4.62 5.00 3hmwH1 TRP 83 HB2 -0.08 -0.06 0.01 -0.04 3.23 3.07 3hmwH1 TRP 83 HB3 -0.05 -0.02 -0.09 -0.04 3.23 3.03 3hmwH1 TRP 83 HD1 -0.02 0.10 -0.01 -0.04 7.22 7.24 3hmwH1 TRP 83 HE1 0.04 0.02 -0.10 -0.04 10.20 10.11 3hmwH1 TRP 83 HE3 -0.17 0.12 -0.06 -0.04 7.59 7.43 3hmwH1 TRP 83 HZ2 -0.86 0.03 -0.14 -0.04 7.44 6.43 3hmwH1 TRP 83 HZ3 -0.33 0.00 -0.24 -0.04 7.13 6.53 3hmwH1 TRP 83 HH2 -1.02 0.01 -0.17 -0.04 7.19 5.98 3hmwH1 ASN 84 H 0.10 0.21 0.11 -0.55 8.53 8.40 3hmwH1 ASN 84 HA 0.04 0.14 0.83 -0.75 4.76 5.02 3hmwH1 ASN 84 HB2 0.02 0.03 0.08 -0.04 2.88 2.96 3hmwH1 ASN 84 HB3 0.02 0.03 -0.05 -0.04 2.79 2.75 3hmwH1 ASN 84 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 3hmwH1 ASN 84 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 3hmwH1 SER 85 H 0.12 0.08 -0.02 -0.55 8.46 8.09 3hmwH1 SER 85 HA 0.03 0.33 0.39 -0.75 4.49 4.49 3hmwH1 SER 85 HB2 0.03 0.02 -0.22 -0.04 3.95 3.73 3hmwH1 SER 85 HB3 0.04 -0.06 0.08 -0.04 3.93 3.95 3hmwH1 LEU 86 H -0.01 0.81 0.03 -0.55 8.37 8.65 3hmwH1 LEU 86 HA -0.10 0.04 0.44 -0.75 4.35 3.97 3hmwH1 LEU 86 HB2 -0.09 0.01 -0.08 -0.04 1.64 1.43 3hmwH1 LEU 86 HB3 -0.19 0.03 -0.14 -0.04 1.64 1.30 3hmwH1 LEU 86 HG -0.12 0.06 -0.20 -0.04 1.64 1.33 3hmwH1 LEU 86 HD13 -0.19 -0.00 -0.33 -0.04 0.93 0.36 3hmwH1 LEU 86 HD23 -0.88 -0.01 -0.14 -0.04 0.89 -0.18 3hmwH1 LYS 87 H -0.06 0.17 0.21 -0.55 8.42 8.19 3hmwH1 LYS 87 HA -0.01 0.20 0.80 -0.75 4.32 4.55 3hmwH1 LYS 87 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 3hmwH1 LYS 87 HB3 0.01 -0.02 0.17 -0.04 1.79 1.91 3hmwH1 LYS 87 HG2 0.02 0.12 -0.21 -0.04 1.46 1.35 3hmwH1 LYS 87 HG3 0.04 0.07 -0.02 -0.04 1.46 1.50 3hmwH1 LYS 87 HD2 0.03 0.07 -0.01 -0.04 1.69 1.74 3hmwH1 LYS 87 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3hmwH1 LYS 87 HE2 0.01 -0.08 0.05 -0.04 2.99 2.94 3hmwH1 LYS 87 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 3hmwH1 ALA 88 H 0.00 0.20 0.14 -0.55 8.40 8.20 3hmwH1 ALA 88 HA -0.00 0.24 0.45 -0.75 4.34 4.27 3hmwH1 ALA 88 HB3 0.02 0.01 0.14 -0.04 1.41 1.55 3hmwH1 SER 89 H 0.01 -0.00 -0.30 -0.55 8.46 7.63 3hmwH1 SER 89 HA 0.03 0.16 0.49 -0.75 4.49 4.42 3hmwH1 SER 89 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 3hmwH1 SER 89 HB3 0.03 -0.03 0.07 -0.04 3.93 3.96 3hmwH1 ASP 90 H -0.01 0.35 -0.46 -0.55 8.40 7.73 3hmwH1 ASP 90 HA 0.14 0.10 0.40 -0.75 4.63 4.52 3hmwH1 ASP 90 HB2 -0.20 0.15 0.08 -0.04 2.71 2.70 3hmwH1 ASP 90 HB3 -0.34 -0.01 -0.02 -0.04 2.70 2.30 3hmwH1 THR 91 H -0.00 0.18 -0.22 -0.55 8.28 7.69 3hmwH1 THR 91 HA 0.00 0.15 0.44 -0.75 4.39 4.23 3hmwH1 THR 91 HB -0.00 -0.00 0.37 -0.04 4.32 4.65 3hmwH1 THR 91 HG23 0.00 0.06 0.29 -0.04 1.22 1.52 3hmwH1 ALA 92 H 0.07 0.47 0.50 -0.55 8.40 8.90 3hmwH1 ALA 92 HA -0.02 -0.01 0.49 -0.75 4.34 4.04 3hmwH1 ALA 92 HB3 -0.16 0.06 -0.22 -0.04 1.41 1.06 3hmwH1 MET 93 H -0.09 0.54 0.23 -0.55 8.47 8.60 3hmwH1 MET 93 HA -0.05 0.12 0.75 -0.75 4.52 4.59 3hmwH1 MET 93 HB2 -0.06 -0.02 0.08 -0.04 2.15 2.11 3hmwH1 MET 93 HB3 -0.03 0.07 0.14 -0.04 2.03 2.17 3hmwH1 MET 93 HG2 -0.33 0.04 -0.11 -0.04 2.63 2.20 3hmwH1 MET 93 HG3 -0.77 -0.04 -0.31 -0.04 2.56 1.39 3hmwH1 MET 93 HE3 -0.03 -0.00 -0.05 -0.04 2.10 1.98 3hmwH1 TYR 94 H 0.08 0.41 0.19 -0.55 8.29 8.41 3hmwH1 TYR 94 HA 0.19 0.28 1.11 -0.75 4.56 5.38 3hmwH1 TYR 94 HB2 0.23 0.04 0.12 -0.04 3.06 3.41 3hmwH1 TYR 94 HB3 0.39 -0.04 -0.10 -0.04 2.98 3.20 3hmwH1 TYR 94 HD2 0.17 0.05 -0.13 -0.04 7.15 7.19 3hmwH1 TYR 94 HE2 0.20 0.04 -0.06 -0.04 6.85 6.98 3hmwH1 TYR 95 H 0.42 0.80 0.29 -0.55 8.29 9.25 3hmwH1 TYR 95 HA 0.14 0.05 0.89 -0.75 4.56 4.88 3hmwH1 TYR 95 HB2 0.30 -0.04 0.05 -0.04 3.06 3.33 3hmwH1 TYR 95 HB3 0.30 0.08 -0.04 -0.04 2.98 3.28 3hmwH1 TYR 95 HD2 0.19 0.17 -0.17 -0.04 7.15 7.29 3hmwH1 TYR 95 HE2 0.04 0.08 -0.17 -0.04 6.85 6.76 3hmwH1 CYS 96 H -0.20 0.10 0.19 -0.55 8.50 8.03 3hmwH1 CYS 96 HA -1.15 0.38 1.03 -0.75 4.58 4.07 3hmwH1 CYS 96 HB2 -1.47 0.08 0.04 -0.04 2.97 1.58 3hmwH1 CYS 96 HB3 -2.18 -0.01 -0.04 -0.04 2.97 0.70 3hmwH1 ALA 97 H -0.88 0.58 0.27 -0.55 8.40 7.82 3hmwH1 ALA 97 HA -0.59 0.17 0.83 -0.75 4.34 4.00 3hmwH1 ALA 97 HB3 -2.00 0.01 -0.17 -0.04 1.41 -0.79 3hmwH1 ARG 98 H -0.29 0.45 0.21 -0.55 8.46 8.28 3hmwH1 ARG 98 HA -0.06 0.27 0.86 -0.75 4.34 4.65 3hmwH1 ARG 98 HB2 -0.20 -0.01 -0.01 -0.04 1.90 1.64 3hmwH1 ARG 98 HB3 -0.10 -0.17 0.05 -0.04 1.80 1.54 3hmwH1 ARG 98 HG2 0.01 0.13 -0.08 -0.04 1.67 1.68 3hmwH1 ARG 98 HG3 -0.12 0.07 -0.09 -0.04 1.67 1.49 3hmwH1 ARG 98 HD2 -1.20 0.00 -0.12 -0.04 3.22 1.86 3hmwH1 ARG 98 HD3 -1.21 -0.02 -0.13 -0.04 3.22 1.82 3hmwH1 ARG 99 H 0.14 0.73 0.26 -0.55 8.46 9.04 3hmwH1 ARG 99 HA -0.11 0.23 0.66 -0.75 4.34 4.37 3hmwH1 ARG 99 HB2 0.06 -0.01 -0.13 -0.04 1.90 1.78 3hmwH1 ARG 99 HB3 0.16 -0.07 0.06 -0.04 1.80 1.92 3hmwH1 ARG 99 HG2 -0.15 0.13 -0.57 -0.04 1.67 1.04 3hmwH1 ARG 99 HG3 -0.19 0.03 -0.16 -0.04 1.67 1.31 3hmwH1 ARG 99 HD2 -0.14 -0.06 -0.10 -0.04 3.22 2.88 3hmwH1 ARG 99 HD3 -0.22 -0.13 -0.14 -0.04 3.22 2.70 3hmwH1 ARG 100 H -0.38 0.39 0.12 -0.55 8.46 8.04 3hmwH1 ARG 100 HA 0.03 0.12 0.58 -0.75 4.34 4.32 3hmwH1 ARG 100 HB2 -0.33 -0.03 0.02 -0.04 1.90 1.51 3hmwH1 ARG 100 HB3 -0.44 -0.09 0.01 -0.04 1.80 1.24 3hmwH1 ARG 100 HG2 0.02 0.05 -0.28 -0.04 1.67 1.43 3hmwH1 ARG 100 HG3 0.03 0.06 -0.01 -0.04 1.67 1.71 3hmwH1 ARG 100 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 3hmwH1 ARG 100 HD3 0.27 -0.05 -0.07 -0.04 3.22 3.33 3hmwH1 PRO 101 HA -0.17 0.03 0.42 -0.51 4.44 4.21 3hmwH1 PRO 101 HB2 -0.14 -0.00 0.05 -0.04 2.28 2.14 3hmwH1 PRO 101 HB3 -0.20 0.05 0.13 -0.04 2.02 1.96 3hmwH1 PRO 101 HG2 -0.53 0.00 0.10 -0.04 2.03 1.55 3hmwH1 PRO 101 HG3 -0.52 0.13 0.17 -0.04 2.03 1.77 3hmwH1 PRO 101 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 3hmwH1 PRO 101 HD3 0.09 0.22 0.34 -0.04 3.65 4.26 3hmwH1 GLY 102 H -0.15 0.16 0.20 -0.55 8.43 8.10 3hmwH1 GLY 102 HA2 -0.09 -0.02 0.36 -0.51 4.01 3.75 3hmwH1 GLY 102 HA3 -0.06 0.10 0.59 -0.51 4.01 4.13 3hmwH1 GLN 103 H -0.09 0.38 -0.24 -0.55 8.47 7.97 3hmwH1 GLN 103 HA -0.03 0.11 0.56 -0.75 4.36 4.24 3hmwH1 GLN 103 HB2 0.09 0.11 -0.07 -0.04 2.15 2.24 3hmwH1 GLN 103 HB3 0.20 -0.22 0.16 -0.04 2.02 2.11 3hmwH1 GLN 103 HG2 0.03 0.03 -0.85 -0.04 2.40 1.58 3hmwH1 GLN 103 HG3 0.18 -0.01 -0.18 -0.04 2.39 2.34 3hmwH1 GLN 103 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.87 3hmwH1 GLN 103 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 3hmwH1 GLY 104 H 0.03 -0.01 0.16 -0.55 8.43 8.07 3hmwH1 GLY 104 HA2 -0.19 0.23 0.89 -0.51 4.01 4.44 3hmwH1 GLY 104 HA3 -0.15 -0.01 0.24 -0.51 4.01 3.58 3hmwH1 TYR 105 H 0.22 -0.07 0.11 -0.55 8.29 8.00 3hmwH1 TYR 105 HA -0.28 0.15 0.53 -0.75 4.56 4.20 3hmwH1 TYR 105 HB2 -0.02 0.02 0.09 -0.04 3.06 3.12 3hmwH1 TYR 105 HB3 -0.08 -0.03 0.07 -0.04 2.98 2.89 3hmwH1 TYR 105 HD2 -0.01 -0.04 -0.05 -0.04 7.15 7.01 3hmwH1 TYR 105 HE2 -0.03 0.07 -0.10 -0.04 6.85 6.74 3hmwH1 PHE 106 H 0.16 0.14 0.05 -0.55 8.34 8.14 3hmwH1 PHE 106 HA -0.33 0.28 0.78 -0.75 4.62 4.59 3hmwH1 PHE 106 HB2 -0.26 -0.04 0.01 -0.04 3.15 2.82 3hmwH1 PHE 106 HB3 -0.95 0.05 -0.19 -0.04 3.06 1.93 3hmwH1 PHE 106 HD2 -0.21 0.04 -0.51 -0.04 7.28 6.56 3hmwH1 PHE 106 HE2 0.10 -0.01 -0.20 -0.04 7.38 7.23 3hmwH1 PHE 106 HZ 0.04 0.03 -0.09 -0.04 7.32 7.26 3hmwH1 ASP 107 H -0.23 0.44 0.26 -0.55 8.40 8.32 3hmwH1 ASP 107 HA -0.30 0.00 0.40 -0.75 4.63 3.98 3hmwH1 ASP 107 HB2 -0.05 0.08 -0.00 -0.04 2.71 2.69 3hmwH1 ASP 107 HB3 0.18 -0.00 -0.02 -0.04 2.70 2.82 3hmwH1 PHE 108 H 0.02 0.09 0.09 -0.55 8.34 7.98 3hmwH1 PHE 108 HA 0.18 0.24 0.84 -0.75 4.62 5.12 3hmwH1 PHE 108 HB2 -0.14 -0.08 -0.08 -0.04 3.15 2.81 3hmwH1 PHE 108 HB3 -0.00 0.09 -0.02 -0.04 3.06 3.08 3hmwH1 PHE 108 HD2 -0.09 -0.02 -0.06 -0.04 7.28 7.07 3hmwH1 PHE 108 HE2 -0.05 -0.00 -0.04 -0.04 7.38 7.24 3hmwH1 PHE 108 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.22 3hmwH1 TRP 109 H 0.42 0.23 0.16 -0.55 7.97 8.23 3hmwH1 TRP 109 HA -0.08 0.15 1.13 -0.75 4.62 5.07 3hmwH1 TRP 109 HB2 -0.02 -0.01 0.06 -0.04 3.23 3.22 3hmwH1 TRP 109 HB3 -0.05 0.13 0.04 -0.04 3.23 3.32 3hmwH1 TRP 109 HD1 -0.03 -0.02 -0.26 -0.04 7.22 6.87 3hmwH1 TRP 109 HE1 0.06 0.15 -0.14 -0.04 10.20 10.23 3hmwH1 TRP 109 HE3 -0.25 0.04 -0.12 -0.04 7.59 7.22 3hmwH1 TRP 109 HZ2 0.21 -0.04 -0.07 -0.04 7.44 7.50 3hmwH1 TRP 109 HZ3 -0.16 -0.02 -0.14 -0.04 7.13 6.77 3hmwH1 TRP 109 HH2 0.14 -0.04 -0.12 -0.04 7.19 7.12 3hmwH1 GLY 110 H 0.03 0.62 0.34 -0.55 8.43 8.87 3hmwH1 GLY 110 HA2 0.07 0.39 0.81 -0.51 4.01 4.78 3hmwH1 GLY 110 HA3 0.03 -0.11 0.42 -0.51 4.01 3.84 3hmwH1 GLN 111 H 0.09 0.15 0.28 -0.55 8.47 8.44 3hmwH1 GLN 111 HA 0.18 0.14 0.51 -0.75 4.36 4.43 3hmwH1 GLN 111 HB2 0.08 -0.00 0.17 -0.04 2.15 2.36 3hmwH1 GLN 111 HB3 0.07 -0.01 0.19 -0.04 2.02 2.23 3hmwH1 GLN 111 HG2 0.04 0.21 -0.29 -0.04 2.40 2.32 3hmwH1 GLN 111 HG3 0.04 -0.03 0.04 -0.04 2.39 2.40 3hmwH1 GLN 111 HE21 0.03 0.15 0.17 -0.04 6.97 7.27 3hmwH1 GLN 111 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 3hmwH1 GLY 112 H 0.08 -0.11 -0.23 -0.55 8.43 7.63 3hmwH1 GLY 112 HA2 -0.17 0.09 0.26 -0.51 4.01 3.68 3hmwH1 GLY 112 HA3 -0.37 0.14 0.44 -0.51 4.01 3.71 3hmwH1 THR 113 H 0.01 0.48 0.21 -0.55 8.28 8.42 3hmwH1 THR 113 HA 0.03 0.24 0.94 -0.75 4.39 4.84 3hmwH1 THR 113 HB 0.20 -0.06 0.15 -0.04 4.32 4.57 3hmwH1 THR 113 HG23 0.08 0.00 -0.33 -0.04 1.22 0.93 3hmwH1 LEU 114 H -0.00 0.16 0.07 -0.55 8.37 8.06 3hmwH1 LEU 114 HA 0.01 0.06 0.61 -0.75 4.35 4.28 3hmwH1 LEU 114 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 3hmwH1 LEU 114 HB3 -0.02 -0.04 0.14 -0.04 1.64 1.68 3hmwH1 LEU 114 HG -0.03 0.04 -0.30 -0.04 1.64 1.30 3hmwH1 LEU 114 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3hmwH1 LEU 114 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.69 3hmwH1 VAL 115 H 0.06 0.50 0.29 -0.55 8.24 8.54 3hmwH1 VAL 115 HA -0.03 0.18 1.07 -0.75 4.13 4.59 3hmwH1 VAL 115 HB 0.19 0.12 0.23 -0.04 2.12 2.62 3hmwH1 VAL 115 HG13 -0.33 -0.04 -0.27 -0.04 0.97 0.30 3hmwH1 VAL 115 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 3hmwH1 THR 116 H -0.06 0.86 0.29 -0.55 8.28 8.82 3hmwH1 THR 116 HA -0.03 0.10 1.06 -0.75 4.39 4.77 3hmwH1 THR 116 HB -0.07 -0.01 0.18 -0.04 4.32 4.38 3hmwH1 THR 116 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.05 3hmwH1 VAL 117 H -0.03 0.18 0.15 -0.55 8.24 7.99 3hmwH1 VAL 117 HA -0.04 0.47 0.95 -0.75 4.13 4.76 3hmwH1 VAL 117 HB -0.05 -0.05 0.08 -0.04 2.12 2.06 3hmwH1 VAL 117 HG13 -0.06 -0.03 -0.54 -0.04 0.97 0.30 3hmwH1 VAL 117 HG23 -0.19 -0.00 -0.26 -0.04 0.95 0.46 3hmwH1 SER 118 H 0.04 0.77 0.33 -0.55 8.46 9.05 3hmwH1 SER 118 HA 0.06 0.01 0.66 -0.75 4.49 4.46 3hmwH1 SER 118 HB2 0.17 0.12 -0.15 -0.04 3.95 4.05 3hmwH1 SER 118 HB3 0.26 0.09 -0.16 -0.04 3.93 4.08 3hmwH1 SER 119 H 0.04 0.09 0.19 -0.55 8.46 8.23 3hmwH1 SER 119 HA 0.02 0.18 0.70 -0.75 4.49 4.64 3hmwH1 SER 119 HB2 -0.00 0.03 0.09 -0.04 3.95 4.02 3hmwH1 SER 119 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 3hmwH1 SER 120 H 0.00 -0.05 -0.05 -0.55 8.46 7.81 3hmwH1 SER 120 HA -0.13 0.01 0.42 -0.75 4.49 4.03 3hmwH1 SER 120 HB2 -0.60 -0.03 0.00 -0.04 3.95 3.29 3hmwH1 SER 120 HB3 -0.74 0.13 -0.05 -0.04 3.93 3.23 3hmwH1 SER 121 H -0.08 0.04 0.14 -0.55 8.46 8.01 3hmwH1 SER 121 HA 0.05 0.05 0.32 -0.75 4.49 4.16 3hmwH1 SER 121 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 3hmwH1 SER 121 HB3 0.03 0.11 -0.01 -0.04 3.93 4.02 3hmwH1 THR 122 H 0.12 0.06 0.13 -0.55 8.28 8.04 3hmwH1 THR 122 HA 0.36 0.19 0.45 -0.75 4.39 4.64 3hmwH1 THR 122 HB 0.11 -0.08 0.11 -0.04 4.32 4.42 3hmwH1 THR 122 HG23 0.18 0.05 -0.24 -0.04 1.22 1.17 3hmwH1 LYS 123 H 0.28 0.61 0.34 -0.55 8.42 9.10 3hmwH1 LYS 123 HA 0.11 0.10 0.89 -0.75 4.32 4.66 3hmwH1 LYS 123 HB2 0.09 0.06 -0.24 -0.04 1.87 1.74 3hmwH1 LYS 123 HB3 0.12 -0.12 -0.01 -0.04 1.79 1.74 3hmwH1 LYS 123 HG2 0.06 -0.03 0.07 -0.04 1.46 1.52 3hmwH1 LYS 123 HG3 0.04 -0.08 -0.07 -0.04 1.46 1.31 3hmwH1 LYS 123 HD2 0.06 0.02 -0.16 -0.04 1.69 1.57 3hmwH1 LYS 123 HD3 0.06 0.30 -0.22 -0.04 1.68 1.78 3hmwH1 LYS 123 HE2 0.04 -0.08 0.01 -0.04 2.99 2.93 3hmwH1 LYS 123 HE3 0.04 -0.14 -0.03 -0.04 2.99 2.81 3hmwH1 GLY 124 H 0.09 0.12 0.15 -0.55 8.43 8.24 3hmwH1 GLY 124 HA2 0.12 0.05 0.57 -0.51 4.01 4.24 3hmwH1 GLY 124 HA3 0.08 0.03 0.34 -0.51 4.01 3.95 3hmwH1 PRO 125 HA 0.06 0.44 0.30 -0.51 4.44 4.74 3hmwH1 PRO 125 HB2 -0.10 -0.04 -0.19 -0.04 2.28 1.91 3hmwH1 PRO 125 HB3 -0.11 0.00 -0.13 -0.04 2.02 1.74 3hmwH1 PRO 125 HG2 -0.09 -0.03 -0.06 -0.04 2.03 1.81 3hmwH1 PRO 125 HG3 -0.25 -0.05 -0.04 -0.04 2.03 1.65 3hmwH1 PRO 125 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 3hmwH1 PRO 125 HD3 -0.45 0.17 0.19 -0.04 3.65 3.52 3hmwH1 SER 126 H -0.02 0.52 0.27 -0.55 8.46 8.68 3hmwH1 SER 126 HA -0.18 0.16 0.81 -0.75 4.49 4.53 3hmwH1 SER 126 HB2 -0.11 -0.07 0.08 -0.04 3.95 3.81 3hmwH1 SER 126 HB3 -0.38 -0.02 0.03 -0.04 3.93 3.51 3hmwH1 VAL 127 H -0.38 0.20 0.10 -0.55 8.24 7.61 3hmwH1 VAL 127 HA -0.26 0.37 1.15 -0.75 4.13 4.63 3hmwH1 VAL 127 HB -0.17 -0.02 0.04 -0.04 2.12 1.92 3hmwH1 VAL 127 HG13 -0.11 -0.01 -0.25 -0.04 0.97 0.56 3hmwH1 VAL 127 HG23 -0.14 -0.00 -0.26 -0.04 0.95 0.50 3hmwH1 PHE 128 H -0.04 0.64 0.37 -0.55 8.34 8.76 3hmwH1 PHE 128 HA 0.02 0.23 0.96 -0.75 4.62 5.08 3hmwH1 PHE 128 HB2 0.04 -0.07 0.05 -0.04 3.15 3.13 3hmwH1 PHE 128 HB3 0.03 0.08 0.08 -0.04 3.06 3.21 3hmwH1 PHE 128 HD2 0.03 0.03 -0.03 -0.04 7.28 7.27 3hmwH1 PHE 128 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 3hmwH1 PHE 128 HZ 0.02 0.01 -0.07 -0.04 7.32 7.23 3hmwH1 PRO 129 HA 0.14 0.15 0.74 -0.51 4.44 4.96 3hmwH1 PRO 129 HB2 0.11 0.04 -0.05 -0.04 2.28 2.34 3hmwH1 PRO 129 HB3 0.10 0.04 -0.04 -0.04 2.02 2.08 3hmwH1 PRO 129 HG2 0.10 0.01 0.16 -0.04 2.03 2.26 3hmwH1 PRO 129 HG3 0.10 0.08 0.11 -0.04 2.03 2.28 3hmwH1 PRO 129 HD2 0.21 0.08 0.23 -0.04 3.68 4.16 3hmwH1 PRO 129 HD3 0.20 0.17 0.27 -0.04 3.65 4.24 3hmwH1 LEU 130 H 0.17 0.71 0.17 -0.55 8.37 8.87 3hmwH1 LEU 130 HA 0.09 0.14 0.79 -0.75 4.35 4.62 3hmwH1 LEU 130 HB2 0.15 -0.23 0.11 -0.04 1.64 1.63 3hmwH1 LEU 130 HB3 0.09 0.07 -0.06 -0.04 1.64 1.69 3hmwH1 LEU 130 HG 0.15 -0.05 -0.32 -0.04 1.64 1.38 3hmwH1 LEU 130 HD13 0.14 -0.01 -0.21 -0.04 0.93 0.81 3hmwH1 LEU 130 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 3hmwH1 ALA 131 H 0.07 0.19 0.05 -0.55 8.40 8.16 3hmwH1 ALA 131 HA 0.07 0.13 0.52 -0.75 4.34 4.31 3hmwH1 ALA 131 HB3 0.06 0.01 -0.00 -0.04 1.41 1.43 3hmwH1 PRO 132 HA 0.01 0.18 0.46 -0.51 4.44 4.58 3hmwH1 PRO 132 HB2 0.00 -0.02 -0.06 -0.04 2.28 2.15 3hmwH1 PRO 132 HB3 -0.02 0.07 -0.11 -0.04 2.02 1.92 3hmwH1 PRO 132 HG2 0.03 -0.00 0.04 -0.04 2.03 2.06 3hmwH1 PRO 132 HG3 0.03 0.04 -0.03 -0.04 2.03 2.02 3hmwH1 PRO 132 HD2 0.05 0.09 -0.02 -0.04 3.68 3.76 3hmwH1 PRO 132 HD3 0.05 0.18 0.12 -0.04 3.65 3.96 3hmwH1 SER 133 H 0.00 0.11 0.14 -0.55 8.46 8.17 3hmwH1 SER 133 HA 0.01 0.04 0.24 -0.75 4.49 4.03 3hmwH1 SER 133 HB2 0.00 -0.03 0.01 -0.04 3.95 3.90 3hmwH1 SER 133 HB3 0.01 0.09 -0.18 -0.04 3.93 3.81 3hmwH1 THR 137 HA 0.00 -0.05 0.24 -0.75 4.39 3.83 3hmwH1 THR 137 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 3hmwH1 THR 137 HG23 0.00 -0.06 0.10 -0.04 1.22 1.22 3hmwH1 SER 138 H 0.00 0.20 0.17 -0.55 8.46 8.29 3hmwH1 SER 138 HA 0.01 0.17 0.77 -0.75 4.49 4.68 3hmwH1 SER 138 HB2 0.01 0.05 -0.22 -0.04 3.95 3.75 3hmwH1 SER 138 HB3 0.01 -0.02 -0.07 -0.04 3.93 3.81 3hmwH1 GLY 139 H 0.01 0.11 0.01 -0.55 8.43 8.01 3hmwH1 GLY 139 HA2 0.01 -0.12 0.31 -0.51 4.01 3.70 3hmwH1 GLY 139 HA3 0.00 0.25 0.86 -0.51 4.01 4.62 3hmwH1 GLY 140 H 0.00 0.11 0.24 -0.55 8.43 8.23 3hmwH1 GLY 140 HA2 -0.00 0.07 0.33 -0.51 4.01 3.90 3hmwH1 GLY 140 HA3 -0.00 0.23 0.86 -0.51 4.01 4.59 3hmwH1 THR 141 H -0.01 0.25 0.18 -0.55 8.28 8.16 3hmwH1 THR 141 HA -0.02 0.20 1.05 -0.75 4.39 4.86 3hmwH1 THR 141 HB -0.01 -0.00 0.11 -0.04 4.32 4.37 3hmwH1 THR 141 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.96 3hmwH1 ALA 142 H -0.05 0.86 0.33 -0.55 8.40 9.01 3hmwH1 ALA 142 HA -0.03 0.13 0.97 -0.75 4.34 4.66 3hmwH1 ALA 142 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 3hmwH1 ALA 143 H -0.03 0.13 0.19 -0.55 8.40 8.15 3hmwH1 ALA 143 HA -0.10 0.35 1.16 -0.75 4.34 4.99 3hmwH1 ALA 143 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 3hmwH1 LEU 144 H -0.17 0.65 0.36 -0.55 8.37 8.66 3hmwH1 LEU 144 HA 0.01 0.20 0.60 -0.75 4.35 4.40 3hmwH1 LEU 144 HB2 0.03 0.11 0.12 -0.04 1.64 1.85 3hmwH1 LEU 144 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.47 3hmwH1 LEU 144 HG -0.35 0.00 -0.06 -0.04 1.64 1.20 3hmwH1 LEU 144 HD13 -0.46 -0.02 -0.24 -0.04 0.93 0.16 3hmwH1 LEU 144 HD23 -0.29 0.01 -0.13 -0.04 0.89 0.43 3hmwH1 GLY 145 H 0.15 0.58 0.34 -0.55 8.43 8.95 3hmwH1 GLY 145 HA2 0.44 0.07 0.71 -0.51 4.01 4.72 3hmwH1 GLY 145 HA3 0.25 0.05 0.49 -0.51 4.01 4.29 3hmwH1 CYS 146 H 0.36 0.74 0.40 -0.55 8.50 9.45 3hmwH1 CYS 146 HA 0.15 0.20 1.00 -0.75 4.58 5.17 3hmwH1 CYS 146 HB2 -0.00 -0.05 0.07 -0.04 2.97 2.94 3hmwH1 CYS 146 HB3 -0.04 0.03 -0.10 -0.04 2.97 2.82 3hmwH1 LEU 147 H 0.15 0.73 0.27 -0.55 8.37 8.98 3hmwH1 LEU 147 HA 0.14 0.14 0.95 -0.75 4.35 4.82 3hmwH1 LEU 147 HB2 0.15 -0.02 -0.01 -0.04 1.64 1.72 3hmwH1 LEU 147 HB3 0.25 -0.02 0.15 -0.04 1.64 1.98 3hmwH1 LEU 147 HG 0.25 -0.03 -0.22 -0.04 1.64 1.61 3hmwH1 LEU 147 HD13 0.12 0.04 -0.08 -0.04 0.93 0.97 3hmwH1 LEU 147 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 3hmwH1 VAL 148 H 0.12 0.58 0.28 -0.55 8.24 8.67 3hmwH1 VAL 148 HA -0.01 0.23 0.92 -0.75 4.13 4.51 3hmwH1 VAL 148 HB 0.07 -0.07 0.11 -0.04 2.12 2.19 3hmwH1 VAL 148 HG13 -0.15 -0.00 -0.21 -0.04 0.97 0.57 3hmwH1 VAL 148 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.65 3hmwH1 LYS 149 H 0.04 0.80 0.34 -0.55 8.42 9.04 3hmwH1 LYS 149 HA 0.16 0.05 0.65 -0.75 4.32 4.43 3hmwH1 LYS 149 HB2 0.26 0.08 0.08 -0.04 1.87 2.24 3hmwH1 LYS 149 HB3 0.18 0.02 -0.05 -0.04 1.79 1.91 3hmwH1 LYS 149 HG2 0.12 -0.05 0.03 -0.04 1.46 1.51 3hmwH1 LYS 149 HG3 0.19 -0.02 -0.10 -0.04 1.46 1.49 3hmwH1 LYS 149 HD2 0.18 0.00 -0.05 -0.04 1.69 1.79 3hmwH1 LYS 149 HD3 0.17 0.03 -0.05 -0.04 1.68 1.79 3hmwH1 LYS 149 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.95 3hmwH1 LYS 149 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 3hmwH1 ASP 150 H 0.08 0.08 0.16 -0.55 8.40 8.17 3hmwH1 ASP 150 HA 0.00 -0.05 0.31 -0.75 4.63 4.14 3hmwH1 ASP 150 HB2 0.07 0.06 -0.20 -0.04 2.71 2.60 3hmwH1 ASP 150 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 3hmwH1 TYR 151 H -0.21 0.39 0.21 -0.55 8.29 8.13 3hmwH1 TYR 151 HA -0.03 0.31 0.64 -0.75 4.56 4.72 3hmwH1 TYR 151 HB2 -0.58 0.12 0.05 -0.04 3.06 2.61 3hmwH1 TYR 151 HB3 -0.18 -0.02 -0.20 -0.04 2.98 2.53 3hmwH1 TYR 151 HD2 -0.16 0.17 -0.44 -0.04 7.15 6.68 3hmwH1 TYR 151 HE2 -0.04 -0.05 -0.25 -0.04 6.85 6.47 3hmwH1 PHE 152 H 0.19 0.67 0.31 -0.55 8.34 8.96 3hmwH1 PHE 152 HA 0.18 -0.02 0.57 -0.75 4.62 4.59 3hmwH1 PHE 152 HB2 0.04 -0.00 -0.10 -0.04 3.15 3.05 3hmwH1 PHE 152 HB3 0.07 0.07 0.03 -0.04 3.06 3.18 3hmwH1 PHE 152 HD2 0.13 0.05 -0.23 -0.04 7.28 7.18 3hmwH1 PHE 152 HE2 0.11 0.04 -0.11 -0.04 7.38 7.38 3hmwH1 PHE 152 HZ 0.07 -0.08 -0.05 -0.04 7.32 7.21 3hmwH1 PRO 153 HA -0.78 0.06 0.32 -0.51 4.44 3.53 3hmwH1 PRO 153 HB2 -0.54 -0.06 0.15 -0.04 2.28 1.79 3hmwH1 PRO 153 HB3 -1.77 0.01 0.04 -0.04 2.02 0.26 3hmwH1 PRO 153 HG2 -0.18 0.28 -0.09 -0.04 2.03 2.00 3hmwH1 PRO 153 HG3 -0.24 0.00 0.00 -0.04 2.03 1.75 3hmwH1 PRO 153 HD2 0.04 0.05 0.13 -0.04 3.68 3.86 3hmwH1 PRO 153 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 3hmwH1 GLU 154 H -0.40 0.06 0.07 -0.55 8.60 7.79 3hmwH1 GLU 154 HA 0.10 0.07 0.54 -0.75 4.29 4.26 3hmwH1 GLU 154 HB2 -0.21 0.03 -0.01 -0.04 2.09 1.86 3hmwH1 GLU 154 HB3 -0.14 -0.05 0.11 -0.04 1.99 1.87 3hmwH1 GLU 154 HG2 -0.90 -0.00 -0.07 -0.04 2.34 1.33 3hmwH1 GLU 154 HG3 -1.10 -0.04 0.02 -0.04 2.34 1.19 3hmwH1 PRO 155 HA 0.01 -0.03 0.37 -0.51 4.44 4.29 3hmwH1 PRO 155 HB2 -0.02 0.17 0.00 -0.04 2.28 2.39 3hmwH1 PRO 155 HB3 -0.02 0.00 0.12 -0.04 2.02 2.08 3hmwH1 PRO 155 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 3hmwH1 PRO 155 HG3 -0.03 0.01 -0.02 -0.04 2.03 1.94 3hmwH1 PRO 155 HD2 -0.05 0.04 0.22 -0.04 3.68 3.84 3hmwH1 PRO 155 HD3 -0.06 0.16 0.33 -0.04 3.65 4.05 3hmwH1 VAL 156 H -0.02 0.12 0.15 -0.55 8.24 7.95 3hmwH1 VAL 156 HA -0.06 0.25 0.72 -0.75 4.13 4.29 3hmwH1 VAL 156 HB -0.82 0.02 -0.07 -0.04 2.12 1.21 3hmwH1 VAL 156 HG13 -0.15 -0.01 -0.28 -0.04 0.97 0.48 3hmwH1 VAL 156 HG23 -0.27 -0.04 -0.11 -0.04 0.95 0.49 3hmwH1 THR 157 H -0.09 0.16 0.12 -0.55 8.28 7.91 3hmwH1 THR 157 HA -0.04 0.18 0.97 -0.75 4.39 4.75 3hmwH1 THR 157 HB -0.06 0.11 0.15 -0.04 4.32 4.49 3hmwH1 THR 157 HG23 -0.04 -0.00 -0.19 -0.04 1.22 0.94 3hmwH1 VAL 158 H -0.03 0.24 0.10 -0.55 8.24 8.00 3hmwH1 VAL 158 HA -0.15 0.35 0.89 -0.75 4.13 4.46 3hmwH1 VAL 158 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 3hmwH1 VAL 158 HG13 -0.27 -0.02 -0.24 -0.04 0.97 0.40 3hmwH1 VAL 158 HG23 -0.07 -0.01 -0.31 -0.04 0.95 0.51 3hmwH1 SER 159 H -0.15 0.44 0.22 -0.55 8.46 8.42 3hmwH1 SER 159 HA 0.05 0.26 0.88 -0.75 4.49 4.92 3hmwH1 SER 159 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 3hmwH1 SER 159 HB3 -0.02 0.08 -0.02 -0.04 3.93 3.93 3hmwH1 TRP 160 H 0.24 0.35 0.18 -0.55 7.97 8.20 3hmwH1 TRP 160 HA 0.03 0.27 1.18 -0.75 4.62 5.34 3hmwH1 TRP 160 HB2 0.01 0.23 0.11 -0.04 3.23 3.54 3hmwH1 TRP 160 HB3 0.06 -0.01 -0.05 -0.04 3.23 3.19 3hmwH1 TRP 160 HD1 -0.02 0.06 -0.24 -0.04 7.22 6.98 3hmwH1 TRP 160 HE1 -0.00 -0.03 -0.32 -0.04 10.20 9.80 3hmwH1 TRP 160 HE3 0.10 -0.05 -0.26 -0.04 7.59 7.34 3hmwH1 TRP 160 HZ2 0.03 0.12 -0.18 -0.04 7.44 7.36 3hmwH1 TRP 160 HZ3 0.07 0.02 -0.31 -0.04 7.13 6.87 3hmwH1 TRP 160 HH2 0.03 0.05 -0.30 -0.04 7.19 6.93 3hmwH1 ASN 161 H 0.16 0.87 0.36 -0.55 8.53 9.37 3hmwH1 ASN 161 HA 0.08 0.09 0.36 -0.75 4.76 4.55 3hmwH1 ASN 161 HB2 0.16 0.01 0.02 -0.04 2.88 3.02 3hmwH1 ASN 161 HB3 0.08 0.05 0.25 -0.04 2.79 3.12 3hmwH1 ASN 161 HD21 0.01 0.12 0.01 -0.04 7.03 7.13 3hmwH1 ASN 161 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 3hmwH1 SER 162 H 0.01 0.12 -0.34 -0.55 8.46 7.70 3hmwH1 SER 162 HA -0.01 0.03 0.16 -0.75 4.49 3.92 3hmwH1 SER 162 HB2 0.01 0.21 -0.10 -0.04 3.95 4.03 3hmwH1 SER 162 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 3hmwH1 GLY 163 H 0.07 0.17 -0.47 -0.55 8.43 7.65 3hmwH1 GLY 163 HA2 0.06 -0.02 0.25 -0.51 4.01 3.79 3hmwH1 GLY 163 HA3 0.03 0.17 0.56 -0.51 4.01 4.26 3hmwH1 ALA 164 H 0.06 0.34 -0.41 -0.55 8.40 7.85 3hmwH1 ALA 164 HA 0.04 0.06 0.47 -0.75 4.34 4.15 3hmwH1 ALA 164 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 3hmwH1 LEU 165 H 0.13 0.41 -0.08 -0.55 8.37 8.28 3hmwH1 LEU 165 HA 0.06 0.10 0.82 -0.75 4.35 4.58 3hmwH1 LEU 165 HB2 0.17 -0.01 -0.09 -0.04 1.64 1.67 3hmwH1 LEU 165 HB3 0.26 -0.05 -0.03 -0.04 1.64 1.78 3hmwH1 LEU 165 HG -0.05 0.01 -0.29 -0.04 1.64 1.27 3hmwH1 LEU 165 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.81 3hmwH1 LEU 165 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.72 3hmwH1 THR 166 H 0.01 0.08 0.10 -0.55 8.28 7.93 3hmwH1 THR 166 HA 0.03 0.20 0.95 -0.75 4.39 4.82 3hmwH1 THR 166 HB -0.00 -0.01 0.00 -0.04 4.32 4.26 3hmwH1 THR 166 HG23 0.03 0.02 -0.19 -0.04 1.22 1.03 3hmwH1 SER 167 H -0.03 0.07 0.18 -0.55 8.46 8.13 3hmwH1 SER 167 HA -0.08 0.06 0.46 -0.75 4.49 4.17 3hmwH1 SER 167 HB2 -0.05 0.02 0.11 -0.04 3.95 3.98 3hmwH1 SER 167 HB3 -0.03 0.01 0.17 -0.04 3.93 4.04 3hmwH1 GLY 168 H -0.16 0.15 0.23 -0.55 8.43 8.10 3hmwH1 GLY 168 HA2 -0.17 -0.01 0.36 -0.51 4.01 3.69 3hmwH1 GLY 168 HA3 -0.14 0.15 0.64 -0.51 4.01 4.14 3hmwH1 VAL 169 H -0.22 0.26 -0.12 -0.55 8.24 7.60 3hmwH1 VAL 169 HA -0.28 0.23 0.87 -0.75 4.13 4.20 3hmwH1 VAL 169 HB -0.08 0.11 0.16 -0.04 2.12 2.26 3hmwH1 VAL 169 HG13 0.12 -0.04 -0.18 -0.04 0.97 0.82 3hmwH1 VAL 169 HG23 -0.21 0.01 -0.26 -0.04 0.95 0.45 3hmwH1 HIS 170 H -0.10 0.78 0.34 -0.55 8.41 8.89 3hmwH1 HIS 170 HA -0.19 0.16 0.90 -0.75 4.63 4.75 3hmwH1 HIS 170 HB2 -0.29 -0.01 0.11 -0.04 3.26 3.03 3hmwH1 HIS 170 HB3 -0.77 -0.01 -0.03 -0.04 3.20 2.34 3hmwH1 HIS 170 HD2 -0.15 0.02 0.03 -0.04 6.97 6.82 3hmwH1 HIS 170 HE1 -0.05 -0.04 -0.08 -0.04 7.75 7.54 3hmwH1 THR 171 H -0.04 0.22 0.08 -0.55 8.28 7.99 3hmwH1 THR 171 HA 0.06 0.15 1.10 -0.75 4.39 4.93 3hmwH1 THR 171 HB 0.03 0.00 0.17 -0.04 4.32 4.49 3hmwH1 THR 171 HG23 0.08 0.02 -0.12 -0.04 1.22 1.15 3hmwH1 PHE 172 H 0.24 0.53 0.27 -0.55 8.34 8.82 3hmwH1 PHE 172 HA 0.07 0.09 0.42 -0.75 4.62 4.44 3hmwH1 PHE 172 HB2 0.07 -0.12 0.15 -0.04 3.15 3.21 3hmwH1 PHE 172 HB3 0.05 0.08 0.09 -0.04 3.06 3.24 3hmwH1 PHE 172 HD2 0.05 0.15 0.05 -0.04 7.28 7.49 3hmwH1 PHE 172 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.24 3hmwH1 PHE 172 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.17 3hmwH1 PRO 173 HA 0.10 -0.00 0.51 -0.51 4.44 4.53 3hmwH1 PRO 173 HB2 0.11 0.03 0.04 -0.04 2.28 2.42 3hmwH1 PRO 173 HB3 0.08 0.02 0.12 -0.04 2.02 2.20 3hmwH1 PRO 173 HG2 0.10 0.02 0.10 -0.04 2.03 2.21 3hmwH1 PRO 173 HG3 0.08 0.05 0.12 -0.04 2.03 2.25 3hmwH1 PRO 173 HD2 0.26 0.06 0.21 -0.04 3.68 4.18 3hmwH1 PRO 173 HD3 0.15 0.16 0.23 -0.04 3.65 4.14 3hmwH1 ALA 174 H 0.10 0.04 0.17 -0.55 8.40 8.16 3hmwH1 ALA 174 HA 0.17 0.10 0.41 -0.75 4.34 4.27 3hmwH1 ALA 174 HB3 0.12 -0.02 -0.01 -0.04 1.41 1.46 3hmwH1 VAL 175 H 0.14 0.74 0.38 -0.55 8.24 8.95 3hmwH1 VAL 175 HA 0.11 0.17 0.97 -0.75 4.13 4.62 3hmwH1 VAL 175 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 3hmwH1 VAL 175 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.83 3hmwH1 VAL 175 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 3hmwH1 LEU 176 H 0.05 0.18 0.10 -0.55 8.37 8.15 3hmwH1 LEU 176 HA -0.42 0.15 0.72 -0.75 4.35 4.04 3hmwH1 LEU 176 HB2 -0.14 -0.01 0.01 -0.04 1.64 1.45 3hmwH1 LEU 176 HB3 -0.07 -0.03 0.13 -0.04 1.64 1.63 3hmwH1 LEU 176 HG -0.21 0.07 -0.24 -0.04 1.64 1.22 3hmwH1 LEU 176 HD13 -0.92 0.03 -0.24 -0.04 0.93 -0.24 3hmwH1 LEU 176 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.72 3hmwH1 GLN 177 H -0.19 0.60 0.28 -0.55 8.47 8.62 3hmwH1 GLN 177 HA -0.06 0.14 0.59 -0.75 4.36 4.27 3hmwH1 GLN 177 HB2 -0.08 -0.06 0.07 -0.04 2.15 2.04 3hmwH1 GLN 177 HB3 -0.05 -0.08 0.14 -0.04 2.02 1.99 3hmwH1 GLN 177 HG2 -0.03 0.01 -0.09 -0.04 2.40 2.25 3hmwH1 GLN 177 HG3 -0.06 0.17 0.03 -0.04 2.39 2.49 3hmwH1 GLN 177 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 3hmwH1 GLN 177 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 3hmwH1 SER 178 H -0.05 0.16 0.16 -0.55 8.46 8.19 3hmwH1 SER 178 HA -0.06 0.14 0.40 -0.75 4.49 4.22 3hmwH1 SER 178 HB2 -0.04 0.04 0.05 -0.04 3.95 3.96 3hmwH1 SER 178 HB3 -0.03 0.04 0.13 -0.04 3.93 4.02 3hmwH1 SER 179 H -0.06 0.01 -0.37 -0.55 8.46 7.49 3hmwH1 SER 179 HA -0.06 0.13 0.41 -0.75 4.49 4.22 3hmwH1 SER 179 HB2 -0.05 0.07 0.08 -0.04 3.95 4.02 3hmwH1 SER 179 HB3 -0.04 -0.01 0.05 -0.04 3.93 3.89 3hmwH1 GLY 180 H -0.12 0.50 -0.58 -0.55 8.43 7.68 3hmwH1 GLY 180 HA2 -0.17 0.03 0.24 -0.51 4.01 3.60 3hmwH1 GLY 180 HA3 -0.16 0.09 0.52 -0.51 4.01 3.94 3hmwH1 LEU 181 H -0.13 -0.11 -0.50 -0.55 8.37 7.08 3hmwH1 LEU 181 HA -0.04 0.26 0.69 -0.75 4.35 4.51 3hmwH1 LEU 181 HB2 -0.06 -0.12 -0.07 -0.04 1.64 1.35 3hmwH1 LEU 181 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 3hmwH1 LEU 181 HG -0.06 0.06 -0.25 -0.04 1.64 1.34 3hmwH1 LEU 181 HD13 0.00 0.01 -0.15 -0.04 0.93 0.76 3hmwH1 LEU 181 HD23 0.00 0.03 -0.30 -0.04 0.89 0.58 3hmwH1 TYR 182 H -0.14 0.70 0.29 -0.55 8.29 8.59 3hmwH1 TYR 182 HA -0.17 0.24 0.95 -0.75 4.56 4.84 3hmwH1 TYR 182 HB2 -1.13 0.20 0.05 -0.04 3.06 2.14 3hmwH1 TYR 182 HB3 -0.55 -0.07 -0.10 -0.04 2.98 2.23 3hmwH1 TYR 182 HD2 -0.06 0.06 -0.22 -0.04 7.15 6.90 3hmwH1 TYR 182 HE2 0.06 0.01 -0.08 -0.04 6.85 6.79 3hmwH1 SER 183 H 0.05 0.59 0.36 -0.55 8.46 8.92 3hmwH1 SER 183 HA 0.17 0.32 0.84 -0.75 4.49 5.07 3hmwH1 SER 183 HB2 0.04 0.00 0.08 -0.04 3.95 4.03 3hmwH1 SER 183 HB3 0.09 0.04 -0.02 -0.04 3.93 4.00 3hmwH1 LEU 184 H 0.26 0.57 0.29 -0.55 8.37 8.93 3hmwH1 LEU 184 HA 0.16 0.17 0.68 -0.75 4.35 4.60 3hmwH1 LEU 184 HB2 0.20 0.21 0.01 -0.04 1.64 2.02 3hmwH1 LEU 184 HB3 0.23 -0.11 -0.16 -0.04 1.64 1.56 3hmwH1 LEU 184 HG 0.19 -0.03 -0.09 -0.04 1.64 1.67 3hmwH1 LEU 184 HD13 0.14 0.01 -0.41 -0.04 0.93 0.63 3hmwH1 LEU 184 HD23 0.14 0.02 -0.11 -0.04 0.89 0.90 3hmwH1 SER 185 H 0.25 0.28 0.19 -0.55 8.46 8.64 3hmwH1 SER 185 HA 0.18 0.24 1.02 -0.75 4.49 5.18 3hmwH1 SER 185 HB2 0.11 -0.02 -0.16 -0.04 3.95 3.84 3hmwH1 SER 185 HB3 0.21 -0.01 -0.01 -0.04 3.93 4.09 3hmwH1 SER 186 H 0.24 0.61 0.35 -0.55 8.46 9.12 3hmwH1 SER 186 HA 0.24 0.33 1.17 -0.75 4.49 5.47 3hmwH1 SER 186 HB2 0.17 -0.01 -0.02 -0.04 3.95 4.05 3hmwH1 SER 186 HB3 0.25 -0.05 0.11 -0.04 3.93 4.20 3hmwH1 VAL 187 H 0.15 0.64 0.32 -0.55 8.24 8.81 3hmwH1 VAL 187 HA 0.11 0.18 1.19 -0.75 4.13 4.85 3hmwH1 VAL 187 HB 0.05 0.07 -0.00 -0.04 2.12 2.19 3hmwH1 VAL 187 HG13 0.23 -0.04 -0.34 -0.04 0.97 0.77 3hmwH1 VAL 187 HG23 0.22 0.02 -0.06 -0.04 0.95 1.09 3hmwH1 VAL 188 H -0.35 0.81 0.45 -0.55 8.24 8.60 3hmwH1 VAL 188 HA -0.31 0.36 0.86 -0.75 4.13 4.29 3hmwH1 VAL 188 HB -0.72 -0.04 -0.13 -0.04 2.12 1.18 3hmwH1 VAL 188 HG13 -0.41 0.02 -0.21 -0.04 0.97 0.32 3hmwH1 VAL 188 HG23 -1.74 0.01 -0.30 -0.04 0.95 -1.12 3hmwH1 THR 189 H -0.19 0.35 0.23 -0.55 8.28 8.12 3hmwH1 THR 189 HA -0.15 0.29 1.14 -0.75 4.39 4.92 3hmwH1 THR 189 HB -0.06 -0.03 -0.02 -0.04 4.32 4.16 3hmwH1 THR 189 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 3hmwH1 VAL 190 H -0.14 0.73 0.35 -0.55 8.24 8.63 3hmwH1 VAL 190 HA -0.10 0.18 0.81 -0.75 4.13 4.27 3hmwH1 VAL 190 HB -0.07 0.02 0.05 -0.04 2.12 2.08 3hmwH1 VAL 190 HG13 -0.38 -0.01 -0.31 -0.04 0.97 0.23 3hmwH1 VAL 190 HG23 -0.29 0.01 -0.20 -0.04 0.95 0.43 3hmwH1 PRO 191 HA -0.01 0.31 0.78 -0.51 4.44 5.01 3hmwH1 PRO 191 HB2 0.02 -0.12 0.12 -0.04 2.28 2.26 3hmwH1 PRO 191 HB3 0.00 0.06 0.20 -0.04 2.02 2.24 3hmwH1 PRO 191 HG2 0.01 0.06 0.12 -0.04 2.03 2.18 3hmwH1 PRO 191 HG3 -0.01 0.08 0.12 -0.04 2.03 2.19 3hmwH1 PRO 191 HD2 0.01 0.10 0.23 -0.04 3.68 3.99 3hmwH1 PRO 191 HD3 -0.03 0.19 0.21 -0.04 3.65 3.99 3hmwH1 SER 192 H -0.00 0.59 0.21 -0.55 8.46 8.71 3hmwH1 SER 192 HA 0.01 0.10 0.35 -0.75 4.49 4.19 3hmwH1 SER 192 HB2 0.01 -0.17 -0.04 -0.04 3.95 3.71 3hmwH1 SER 192 HB3 0.01 0.08 -0.06 -0.04 3.93 3.93 3hmwH1 SER 193 H 0.01 0.00 -0.34 -0.55 8.46 7.59 3hmwH1 SER 193 HA 0.02 0.11 0.31 -0.75 4.49 4.17 3hmwH1 SER 193 HB2 0.02 0.00 -0.03 -0.04 3.95 3.90 3hmwH1 SER 193 HB3 0.02 0.06 0.02 -0.04 3.93 3.98 3hmwH1 SER 194 H 0.05 0.31 -0.35 -0.55 8.46 7.92 3hmwH1 SER 194 HA 0.05 0.02 0.36 -0.75 4.49 4.16 3hmwH1 SER 194 HB2 0.18 -0.07 0.03 -0.04 3.95 4.05 3hmwH1 SER 194 HB3 0.10 -0.03 0.06 -0.04 3.93 4.01 3hmwH1 LEU 195 H 0.08 0.21 -0.34 -0.55 8.37 7.76 3hmwH1 LEU 195 HA 0.15 -0.00 0.47 -0.75 4.35 4.21 3hmwH1 LEU 195 HB2 0.04 0.22 0.17 -0.04 1.64 2.03 3hmwH1 LEU 195 HB3 0.06 -0.00 0.02 -0.04 1.64 1.68 3hmwH1 LEU 195 HG 0.03 -0.05 0.03 -0.04 1.64 1.61 3hmwH1 LEU 195 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3hmwH1 LEU 195 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 3hmwH1 GLY 196 H 0.07 0.22 0.26 -0.55 8.43 8.42 3hmwH1 GLY 196 HA2 0.03 -0.04 0.36 -0.51 4.01 3.86 3hmwH1 GLY 196 HA3 0.03 0.15 0.75 -0.51 4.01 4.43 3hmwH1 THR 197 H 0.02 0.41 -0.31 -0.55 8.28 7.84 3hmwH1 THR 197 HA -0.01 0.13 0.81 -0.75 4.39 4.57 3hmwH1 THR 197 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 3hmwH1 THR 197 HG23 0.01 0.03 -0.09 -0.04 1.22 1.14 3hmwH1 GLN 198 H -0.04 0.22 0.23 -0.55 8.47 8.34 3hmwH1 GLN 198 HA -0.14 0.10 0.76 -0.75 4.36 4.32 3hmwH1 GLN 198 HB2 -0.18 -0.02 0.06 -0.04 2.15 1.97 3hmwH1 GLN 198 HB3 -0.53 0.01 -0.06 -0.04 2.02 1.40 3hmwH1 GLN 198 HG2 -0.08 0.04 0.03 -0.04 2.40 2.34 3hmwH1 GLN 198 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 3hmwH1 GLN 198 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 3hmwH1 GLN 198 HE22 -0.17 0.04 -0.03 -0.04 7.69 7.48 3hmwH1 THR 199 H -0.25 0.17 0.10 -0.55 8.28 7.76 3hmwH1 THR 199 HA -0.14 0.21 0.92 -0.75 4.39 4.62 3hmwH1 THR 199 HB -0.02 0.02 -0.06 -0.04 4.32 4.22 3hmwH1 THR 199 HG23 -0.04 0.03 -0.23 -0.04 1.22 0.94 3hmwH1 TYR 200 H 0.13 0.31 0.10 -0.55 8.29 8.27 3hmwH1 TYR 200 HA 0.17 0.11 0.81 -0.75 4.56 4.89 3hmwH1 TYR 200 HB2 0.18 0.15 0.09 -0.04 3.06 3.43 3hmwH1 TYR 200 HB3 0.32 -0.03 -0.08 -0.04 2.98 3.15 3hmwH1 TYR 200 HD2 0.06 0.04 -0.11 -0.04 7.15 7.10 3hmwH1 TYR 200 HE2 -0.01 0.01 -0.21 -0.04 6.85 6.59 3hmwH1 ILE 201 H 0.33 0.16 0.20 -0.55 8.25 8.39 3hmwH1 ILE 201 HA 0.08 0.30 1.00 -0.75 4.18 4.81 3hmwH1 ILE 201 HB 0.03 -0.13 0.03 -0.04 1.89 1.78 3hmwH1 ILE 201 HG12 0.04 0.05 -0.27 -0.04 1.49 1.27 3hmwH1 ILE 201 HG13 0.07 -0.07 -0.60 -0.04 1.21 0.57 3hmwH1 ILE 201 HG23 -0.04 0.03 -0.36 -0.04 0.93 0.51 3hmwH1 ILE 201 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 3hmwH1 CYS 202 H -0.30 0.54 0.27 -0.55 8.50 8.46 3hmwH1 CYS 202 HA -1.02 0.19 1.07 -0.75 4.58 4.06 3hmwH1 CYS 202 HB2 -1.29 0.02 -0.02 -0.04 2.97 1.64 3hmwH1 CYS 202 HB3 -2.21 -0.00 -0.05 -0.04 2.97 0.67 3hmwH1 ASN 203 H -0.43 0.78 0.33 -0.55 8.53 8.67 3hmwH1 ASN 203 HA -0.17 0.29 1.04 -0.75 4.76 5.17 3hmwH1 ASN 203 HB2 -0.12 -0.13 0.18 -0.04 2.88 2.77 3hmwH1 ASN 203 HB3 -0.10 0.08 -0.03 -0.04 2.79 2.70 3hmwH1 ASN 203 HD21 -0.06 -0.05 -0.22 -0.04 7.03 6.66 3hmwH1 ASN 203 HD22 -0.09 0.12 -0.22 -0.04 7.74 7.51 3hmwH1 VAL 204 H -0.16 0.61 0.28 -0.55 8.24 8.41 3hmwH1 VAL 204 HA -0.14 0.41 0.87 -0.75 4.13 4.52 3hmwH1 VAL 204 HB -0.13 -0.02 0.11 -0.04 2.12 2.04 3hmwH1 VAL 204 HG13 -0.14 -0.02 -0.19 -0.04 0.97 0.58 3hmwH1 VAL 204 HG23 -0.17 -0.01 -0.14 -0.04 0.95 0.60 3hmwH1 ASN 205 H -0.09 0.41 0.31 -0.55 8.53 8.61 3hmwH1 ASN 205 HA -0.06 0.41 0.94 -0.75 4.76 5.29 3hmwH1 ASN 205 HB2 -0.06 0.02 -0.18 -0.04 2.88 2.62 3hmwH1 ASN 205 HB3 -0.06 -0.07 0.13 -0.04 2.79 2.75 3hmwH1 ASN 205 HD21 -0.05 -0.07 -0.23 -0.04 7.03 6.64 3hmwH1 ASN 205 HD22 -0.05 0.49 0.07 -0.04 7.74 8.21 3hmwH1 HIS 206 H 0.01 0.39 0.08 -0.55 8.41 8.35 3hmwH1 HIS 206 HA -0.13 0.21 0.98 -0.75 4.63 4.93 3hmwH1 HIS 206 HB2 -0.24 -0.04 0.07 -0.04 3.26 3.01 3hmwH1 HIS 206 HB3 -0.10 -0.02 0.21 -0.04 3.20 3.24 3hmwH1 HIS 206 HD2 -0.14 0.18 -0.01 -0.04 6.97 6.96 3hmwH1 HIS 206 HE1 0.09 0.15 -0.26 -0.04 7.75 7.68 3hmwH1 LYS 207 H -0.17 0.25 -0.02 -0.55 8.42 7.93 3hmwH1 LYS 207 HA -0.11 -0.00 0.21 -0.75 4.32 3.66 3hmwH1 LYS 207 HB2 -0.14 0.05 0.12 -0.04 1.87 1.86 3hmwH1 LYS 207 HB3 -0.12 0.05 -0.05 -0.04 1.79 1.63 3hmwH1 LYS 207 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.36 3hmwH1 LYS 207 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.32 3hmwH1 LYS 207 HD2 -0.07 0.03 -0.04 -0.04 1.69 1.57 3hmwH1 LYS 207 HD3 -0.06 0.02 0.02 -0.04 1.68 1.61 3hmwH1 LYS 207 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3hmwH1 LYS 207 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 3hmwH1 PRO 208 HA -0.12 0.05 0.31 -0.51 4.44 4.16 3hmwH1 PRO 208 HB2 -0.23 0.07 -0.07 -0.04 2.28 2.01 3hmwH1 PRO 208 HB3 -0.09 0.01 0.05 -0.04 2.02 1.95 3hmwH1 PRO 208 HG2 -0.29 0.17 -0.15 -0.04 2.03 1.72 3hmwH1 PRO 208 HG3 -0.18 0.02 -0.05 -0.04 2.03 1.78 3hmwH1 PRO 208 HD2 -1.09 0.06 -0.30 -0.04 3.68 2.32 3hmwH1 PRO 208 HD3 -0.30 0.05 0.06 -0.04 3.65 3.41 3hmwH1 SER 209 H -0.22 0.26 -0.39 -0.55 8.46 7.57 3hmwH1 SER 209 HA 0.03 0.19 0.77 -0.75 4.49 4.73 3hmwH1 SER 209 HB2 0.11 -0.03 0.09 -0.04 3.95 4.08 3hmwH1 SER 209 HB3 0.21 0.01 -0.21 -0.04 3.93 3.90 3hmwH1 ASN 210 H -0.06 0.71 -0.22 -0.55 8.53 8.41 3hmwH1 ASN 210 HA -0.04 0.01 0.26 -0.75 4.76 4.24 3hmwH1 ASN 210 HB2 -0.01 0.03 -0.18 -0.04 2.88 2.69 3hmwH1 ASN 210 HB3 -0.01 -0.07 0.22 -0.04 2.79 2.88 3hmwH1 ASN 210 HD21 -0.02 -0.03 -0.00 -0.04 7.03 6.94 3hmwH1 ASN 210 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 3hmwH1 THR 211 H -0.00 0.35 -0.29 -0.55 8.28 7.79 3hmwH1 THR 211 HA -0.00 0.17 0.81 -0.75 4.39 4.61 3hmwH1 THR 211 HB 0.06 -0.16 0.14 -0.04 4.32 4.32 3hmwH1 THR 211 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.01 3hmwH1 LYS 212 H -0.03 0.26 0.05 -0.55 8.42 8.16 3hmwH1 LYS 212 HA -0.05 0.29 0.93 -0.75 4.32 4.74 3hmwH1 LYS 212 HB2 -0.03 -0.00 -0.21 -0.04 1.87 1.59 3hmwH1 LYS 212 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.83 3hmwH1 LYS 212 HG2 -0.04 -0.05 -0.14 -0.04 1.46 1.19 3hmwH1 LYS 212 HG3 -0.05 0.07 -0.03 -0.04 1.46 1.41 3hmwH1 LYS 212 HD2 -0.03 0.00 -0.10 -0.04 1.69 1.52 3hmwH1 LYS 212 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.54 3hmwH1 LYS 212 HE2 -0.04 -0.00 -0.10 -0.04 2.99 2.81 3hmwH1 LYS 212 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 3hmwH1 VAL 213 H -0.07 0.63 0.18 -0.55 8.24 8.43 3hmwH1 VAL 213 HA -0.06 0.19 1.00 -0.75 4.13 4.50 3hmwH1 VAL 213 HB -0.10 -0.04 0.05 -0.04 2.12 1.99 3hmwH1 VAL 213 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.59 3hmwH1 VAL 213 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.69 3hmwH1 ASP 214 H -0.06 0.23 0.14 -0.55 8.40 8.17 3hmwH1 ASP 214 HA -0.10 0.29 1.03 -0.75 4.63 5.10 3hmwH1 ASP 214 HB2 -0.04 0.00 0.16 -0.04 2.71 2.79 3hmwH1 ASP 214 HB3 -0.05 -0.02 -0.05 -0.04 2.70 2.54 3hmwH1 LYS 215 H -0.13 0.53 0.21 -0.55 8.42 8.48 3hmwH1 LYS 215 HA -0.03 0.17 0.88 -0.75 4.32 4.58 3hmwH1 LYS 215 HB2 -0.10 -0.02 -0.08 -0.04 1.87 1.64 3hmwH1 LYS 215 HB3 -0.07 -0.06 -0.06 -0.04 1.79 1.57 3hmwH1 LYS 215 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.38 3hmwH1 LYS 215 HG3 -0.04 0.07 -0.20 -0.04 1.46 1.25 3hmwH1 LYS 215 HD2 0.04 -0.05 -0.30 -0.04 1.69 1.34 3hmwH1 LYS 215 HD3 0.02 -0.08 0.03 -0.04 1.68 1.61 3hmwH1 LYS 215 HE2 0.07 -0.01 0.03 -0.04 2.99 3.04 3hmwH1 LYS 215 HE3 0.07 0.04 0.04 -0.04 2.99 3.10 3hmwH1 ARG 216 H 0.01 0.20 0.16 -0.55 8.46 8.28 3hmwH1 ARG 216 HA 0.06 0.13 0.76 -0.75 4.34 4.54 3hmwH1 ARG 216 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 3hmwH1 ARG 216 HB3 0.04 0.00 0.15 -0.04 1.80 1.94 3hmwH1 ARG 216 HG2 0.07 0.13 -0.11 -0.04 1.67 1.72 3hmwH1 ARG 216 HG3 0.03 -0.03 -0.10 -0.04 1.67 1.53 3hmwH1 ARG 216 HD2 0.06 -0.02 -0.32 -0.04 3.22 2.91 3hmwH1 ARG 216 HD3 0.04 -0.00 -0.14 -0.04 3.22 3.08 3hmwH1 VAL 217 H 0.18 0.57 0.31 -0.55 8.24 8.76 3hmwH1 VAL 217 HA 0.13 0.12 0.79 -0.75 4.13 4.41 3hmwH1 VAL 217 HB 0.35 -0.05 0.11 -0.04 2.12 2.49 3hmwH1 VAL 217 HG13 0.17 -0.02 -0.19 -0.04 0.97 0.89 3hmwH1 VAL 217 HG23 0.24 0.01 -0.10 -0.04 0.95 1.06 3hmwH1 GLU 218 H 0.09 0.25 0.16 -0.55 8.60 8.56 3hmwH1 GLU 218 HA 0.11 0.16 0.98 -0.75 4.29 4.79 3hmwH1 GLU 218 HB2 0.06 0.08 0.05 -0.04 2.09 2.24 3hmwH1 GLU 218 HB3 0.07 -0.06 -0.07 -0.04 1.99 1.88 3hmwH1 GLU 218 HG2 0.06 -0.02 0.06 -0.04 2.34 2.41 3hmwH1 GLU 218 HG3 0.05 0.12 -0.02 -0.04 2.34 2.45 3hmwH1 PRO 219 HA 0.05 0.05 0.38 -0.51 4.44 4.41 3hmwH1 PRO 219 HB2 0.04 0.08 -0.03 -0.04 2.28 2.33 3hmwH1 PRO 219 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 3hmwH1 PRO 219 HG2 0.06 0.04 -0.01 -0.04 2.03 2.07 3hmwH1 PRO 219 HG3 0.07 -0.00 0.08 -0.04 2.03 2.14 3hmwH1 PRO 219 HD2 0.06 0.12 0.19 -0.04 3.68 4.01 3hmwH1 PRO 219 HD3 0.11 0.13 0.27 -0.04 3.65 4.12 3hmwH1 LYS 220 H 0.03 0.16 0.15 -0.55 8.42 8.21 3hmwH1 LYS 220 HA 0.03 0.19 0.40 -0.75 4.32 4.19 3hmwH1 LYS 220 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 3hmwH1 LYS 220 HB3 0.02 -0.13 0.14 -0.04 1.79 1.78 3hmwH1 LYS 220 HG2 0.02 -0.04 0.01 -0.04 1.46 1.42 3hmwH1 LYS 220 HG3 0.04 0.04 -0.04 -0.04 1.46 1.45 3hmwH1 LYS 220 HD2 0.03 -0.10 -0.30 -0.04 1.69 1.28 3hmwH1 LYS 220 HD3 0.03 0.05 0.09 -0.04 1.68 1.80 3hmwH1 LYS 220 HE2 0.02 -0.17 -0.14 -0.04 2.99 2.66 3hmwH1 LYS 220 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3hmwH1 SER 221 H 0.02 0.11 0.07 -0.55 8.46 8.11 3hmwH1 SER 221 HA 0.02 0.01 0.21 -0.75 4.49 3.97 3hmwH1 SER 221 HB2 0.01 -0.04 -0.19 -0.04 3.95 3.69 3hmwH1 SER 221 HB3 0.02 0.25 0.23 -0.04 3.93 4.38