============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 2 0.900 20.473 50.781 1.225 -99.200 -91.000 HIS 5 0.900 24.053 44.156 5.321 -99.200 -91.000 TRP 12 1.040 23.565 37.524 24.464 -99.200 -91.000 TRP6 12 1.020 25.133 37.155 26.197 -99.200 -91.000 TRP 18 1.040 21.269 52.561 17.602 -99.200 -91.000 TRP6 18 1.020 20.302 50.679 16.545 -99.200 -91.000 HIS 24 0.900 26.800 50.281 6.320 -99.200 -91.000 PHE 27 1.000 11.783 44.907 10.144 -99.200 -91.000 TYR 38 0.840 17.629 38.346 30.431 -99.200 -91.000 TYR 43 0.840 12.371 46.005 22.823 -99.200 -91.000 TYR 46 0.840 20.051 47.253 21.450 -99.200 -91.000 HIS 53 0.900 20.040 57.527 15.325 -99.200 -91.000 PHE 57 1.000 10.943 49.146 16.830 -99.200 -91.000 TYR 60 0.840 14.923 37.999 18.933 -99.200 -91.000 PHE 62 1.000 15.183 30.766 23.371 -99.200 -91.000 PHE 65 1.000 5.633 28.300 24.117 -99.200 -91.000 PHE 78 1.000 7.174 39.218 21.820 -99.200 -91.000 TRP 79 1.040 0.117 43.591 23.502 -99.200 -91.000 TRP6 79 1.020 0.308 44.002 21.182 -99.200 -91.000 TRP 89 1.040 4.283 42.662 17.943 -99.200 -91.000 TRP6 89 1.020 4.803 43.260 20.171 -99.200 -91.000 PHE 108 1.000 4.844 33.884 22.359 -99.200 -91.000 TYR 113 0.840 -2.096 36.520 14.555 -99.200 -91.000 TYR 123 0.840 15.341 31.809 14.480 -99.200 -91.000 HIS 126 0.900 19.867 24.630 11.978 -99.200 -91.000 HIS 127 0.900 19.006 18.500 14.987 -99.200 -91.000 TYR 129 0.840 9.562 23.241 9.771 -99.200 -91.000 PHE 132 1.000 9.334 19.554 19.785 -99.200 -91.000 PHE 141 1.000 7.297 37.337 10.143 -99.200 -91.000 TRP 143 1.040 14.305 34.968 11.036 -99.200 -91.000 TRP6 143 1.020 14.142 36.462 12.861 -99.200 -91.000 TYR 147 0.840 23.592 30.466 11.330 -99.200 -91.000 TYR 154 0.840 12.330 21.810 7.671 -99.200 -91.000 TRP 159 1.040 19.077 31.339 4.645 -99.200 -91.000 TRP6 159 1.020 20.278 31.486 2.612 -99.200 -91.000 TYR 161 0.840 22.968 36.361 4.856 -99.200 -91.000 TRP 186 1.040 3.665 41.841 4.721 -99.200 -91.000 TRP6 186 1.020 4.258 40.647 6.675 -99.200 -91.000 PHE 187 1.000 9.235 40.833 6.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmcA1 SER 2 HA 0.04 -0.12 0.23 -0.75 4.49 3.89 3hmcA1 SER 2 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 3hmcA1 SER 2 HB3 0.02 -0.02 0.06 -0.04 3.93 3.94 3hmcA1 HIS 3 H 0.12 0.03 0.10 -0.55 8.41 8.11 3hmcA1 HIS 3 HA -0.02 0.09 0.44 -0.75 4.63 4.39 3hmcA1 HIS 3 HB2 -0.01 0.01 0.13 -0.04 3.26 3.34 3hmcA1 HIS 3 HB3 -0.01 -0.06 0.13 -0.04 3.20 3.21 3hmcA1 HIS 3 HD2 -0.01 -0.06 -0.08 -0.04 6.97 6.77 3hmcA1 HIS 3 HE1 -0.01 0.19 -0.10 -0.04 7.75 7.78 3hmcA1 MET 4 H -0.46 0.25 0.07 -0.55 8.47 7.78 3hmcA1 MET 4 HA -0.24 0.10 0.78 -0.75 4.52 4.41 3hmcA1 MET 4 HB2 -0.08 -0.00 0.19 -0.04 2.15 2.21 3hmcA1 MET 4 HB3 -0.14 -0.03 0.15 -0.04 2.03 1.96 3hmcA1 MET 4 HG2 -0.05 0.19 -0.42 -0.04 2.63 2.32 3hmcA1 MET 4 HG3 -0.02 -0.06 -0.02 -0.04 2.56 2.41 3hmcA1 MET 4 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.03 3hmcA1 GLY 5 H -0.54 0.06 -0.07 -0.55 8.43 7.33 3hmcA1 GLY 5 HA2 -0.30 0.21 0.33 -0.51 4.01 3.73 3hmcA1 GLY 5 HA3 -0.10 -0.03 0.16 -0.51 4.01 3.54 3hmcA1 HIS 6 H 0.06 0.28 0.28 -0.55 8.41 8.48 3hmcA1 HIS 6 HA 0.05 0.16 0.96 -0.75 4.63 5.04 3hmcA1 HIS 6 HB2 0.03 0.07 0.07 -0.04 3.26 3.40 3hmcA1 HIS 6 HB3 0.01 -0.09 -0.01 -0.04 3.20 3.07 3hmcA1 HIS 6 HD2 0.04 0.09 0.09 -0.04 6.97 7.15 3hmcA1 HIS 6 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.61 3hmcA1 ILE 7 H 0.13 0.30 0.24 -0.55 8.25 8.37 3hmcA1 ILE 7 HA 0.12 0.24 0.92 -0.75 4.18 4.71 3hmcA1 ILE 7 HB 0.01 0.06 0.12 -0.04 1.89 2.04 3hmcA1 ILE 7 HG12 0.09 0.04 -0.12 -0.04 1.49 1.45 3hmcA1 ILE 7 HG13 0.06 -0.02 -0.15 -0.04 1.21 1.05 3hmcA1 ILE 7 HG23 -0.06 -0.01 -0.29 -0.04 0.93 0.53 3hmcA1 ILE 7 HD13 -0.12 -0.02 -0.17 -0.04 0.88 0.53 3hmcA1 ILE 8 H 0.05 0.65 0.29 -0.55 8.25 8.69 3hmcA1 ILE 8 HA 0.02 0.28 1.09 -0.75 4.18 4.82 3hmcA1 ILE 8 HB 0.03 -0.04 -0.01 -0.04 1.89 1.82 3hmcA1 ILE 8 HG12 -0.02 0.01 -0.29 -0.04 1.49 1.15 3hmcA1 ILE 8 HG13 0.08 -0.04 -0.39 -0.04 1.21 0.82 3hmcA1 ILE 8 HG23 -0.03 0.06 -0.16 -0.04 0.93 0.76 3hmcA1 ILE 8 HD13 -0.00 0.02 -0.18 -0.04 0.88 0.68 3hmcA1 ASP 9 H 0.12 0.31 0.17 -0.55 8.40 8.45 3hmcA1 ASP 9 HA 0.23 0.23 1.06 -0.75 4.63 5.40 3hmcA1 ASP 9 HB2 0.37 0.03 0.02 -0.04 2.71 3.09 3hmcA1 ASP 9 HB3 0.59 -0.05 -0.05 -0.04 2.70 3.15 3hmcA1 ILE 10 H 0.27 0.55 0.33 -0.55 8.25 8.85 3hmcA1 ILE 10 HA 0.14 0.17 0.87 -0.75 4.18 4.61 3hmcA1 ILE 10 HB -0.04 0.03 0.07 -0.04 1.89 1.90 3hmcA1 ILE 10 HG12 0.07 0.02 -0.14 -0.04 1.49 1.40 3hmcA1 ILE 10 HG13 0.08 -0.13 -0.27 -0.04 1.21 0.85 3hmcA1 ILE 10 HG23 -0.05 0.03 -0.34 -0.04 0.93 0.53 3hmcA1 ILE 10 HD13 -0.38 0.03 -0.16 -0.04 0.88 0.33 3hmcA1 SER 11 H 0.22 0.35 0.24 -0.55 8.46 8.73 3hmcA1 SER 11 HA 0.22 0.12 0.64 -0.75 4.49 4.71 3hmcA1 SER 11 HB2 0.19 -0.03 0.18 -0.04 3.95 4.25 3hmcA1 SER 11 HB3 0.31 0.12 -0.13 -0.04 3.93 4.20 3hmcA1 LYS 12 H 0.03 0.18 0.15 -0.55 8.42 8.23 3hmcA1 LYS 12 HA 0.01 0.13 0.36 -0.75 4.32 4.07 3hmcA1 LYS 12 HB2 -0.20 0.09 0.11 -0.04 1.87 1.83 3hmcA1 LYS 12 HB3 -0.12 -0.14 0.17 -0.04 1.79 1.66 3hmcA1 LYS 12 HG2 -0.23 0.04 0.05 -0.04 1.46 1.28 3hmcA1 LYS 12 HG3 -0.55 -0.12 0.04 -0.04 1.46 0.80 3hmcA1 LYS 12 HD2 -0.80 0.05 -0.55 -0.04 1.69 0.34 3hmcA1 LYS 12 HD3 -0.46 0.03 -0.07 -0.04 1.68 1.14 3hmcA1 LYS 12 HE2 -0.74 0.01 -0.03 -0.04 2.99 2.19 3hmcA1 LYS 12 HE3 -2.77 -0.03 -0.07 -0.04 2.99 0.08 3hmcA1 TRP 13 H 0.10 -0.02 -0.43 -0.55 7.97 7.07 3hmcA1 TRP 13 HA 0.03 0.10 0.37 -0.75 4.62 4.37 3hmcA1 TRP 13 HB2 0.04 -0.03 -0.02 -0.04 3.23 3.18 3hmcA1 TRP 13 HB3 0.01 0.09 0.04 -0.04 3.23 3.32 3hmcA1 TRP 13 HD1 0.03 -0.04 -0.03 -0.04 7.22 7.14 3hmcA1 TRP 13 HE1 -0.07 -0.00 -0.03 -0.04 10.20 10.06 3hmcA1 TRP 13 HE3 -0.00 0.05 0.04 -0.04 7.59 7.64 3hmcA1 TRP 13 HZ2 -0.10 -0.00 -0.02 -0.04 7.44 7.27 3hmcA1 TRP 13 HZ3 -0.02 0.02 -0.01 -0.04 7.13 7.09 3hmcA1 TRP 13 HH2 -0.05 0.01 -0.01 -0.04 7.19 7.10 3hmcA1 ASN 14 H 0.23 0.37 -0.30 -0.55 8.53 8.28 3hmcA1 ASN 14 HA 0.10 0.15 0.54 -0.75 4.76 4.79 3hmcA1 ASN 14 HB2 0.09 0.03 0.06 -0.04 2.88 3.02 3hmcA1 ASN 14 HB3 -0.04 0.11 0.07 -0.04 2.79 2.89 3hmcA1 ASN 14 HD21 0.01 -0.10 0.10 -0.04 7.03 6.99 3hmcA1 ASN 14 HD22 -0.03 0.23 0.02 -0.04 7.74 7.93 3hmcA1 GLY 15 H 0.13 0.31 -0.36 -0.55 8.43 7.96 3hmcA1 GLY 15 HA2 0.04 -0.03 0.29 -0.51 4.01 3.81 3hmcA1 GLY 15 HA3 0.05 0.05 0.35 -0.51 4.01 3.95 3hmcA1 ASP 16 H 0.02 0.05 0.15 -0.55 8.40 8.08 3hmcA1 ASP 16 HA 0.12 0.00 0.50 -0.75 4.63 4.50 3hmcA1 ASP 16 HB2 0.00 -0.00 0.11 -0.04 2.71 2.78 3hmcA1 ASP 16 HB3 0.02 0.02 0.01 -0.04 2.70 2.72 3hmcA1 ILE 17 H 0.01 0.09 0.19 -0.55 8.25 7.99 3hmcA1 ILE 17 HA -0.31 0.40 1.01 -0.75 4.18 4.53 3hmcA1 ILE 17 HB -1.01 -0.10 0.03 -0.04 1.89 0.77 3hmcA1 ILE 17 HG12 -0.43 0.11 -0.06 -0.04 1.49 1.08 3hmcA1 ILE 17 HG13 -0.21 0.16 -0.46 -0.04 1.21 0.66 3hmcA1 ILE 17 HG23 -1.56 -0.01 -0.38 -0.04 0.93 -1.06 3hmcA1 ILE 17 HD13 -0.71 -0.04 -0.13 -0.04 0.88 -0.04 3hmcA1 ASN 18 H -0.30 0.68 0.23 -0.55 8.53 8.60 3hmcA1 ASN 18 HA -0.09 0.09 0.69 -0.75 4.76 4.69 3hmcA1 ASN 18 HB2 -0.09 0.08 0.13 -0.04 2.88 2.96 3hmcA1 ASN 18 HB3 -0.12 -0.05 0.31 -0.04 2.79 2.89 3hmcA1 ASN 18 HD21 -0.00 0.03 0.00 -0.04 7.03 7.03 3hmcA1 ASN 18 HD22 -0.03 0.04 0.04 -0.04 7.74 7.75 3hmcA1 TRP 19 H -0.07 0.36 0.02 -0.55 7.97 7.74 3hmcA1 TRP 19 HA -0.17 0.09 0.30 -0.75 4.62 4.08 3hmcA1 TRP 19 HB2 -0.62 -0.01 0.05 -0.04 3.23 2.62 3hmcA1 TRP 19 HB3 -0.67 0.10 -0.07 -0.04 3.23 2.54 3hmcA1 TRP 19 HD1 -0.04 0.02 0.07 -0.04 7.22 7.23 3hmcA1 TRP 19 HE1 0.08 -0.04 0.01 -0.04 10.20 10.21 3hmcA1 TRP 19 HE3 -0.13 0.01 -0.12 -0.04 7.59 7.31 3hmcA1 TRP 19 HZ2 -0.45 -0.06 -0.06 -0.04 7.44 6.84 3hmcA1 TRP 19 HZ3 -0.11 0.03 -0.16 -0.04 7.13 6.85 3hmcA1 TRP 19 HH2 -0.32 -0.04 -0.14 -0.04 7.19 6.65 3hmcA1 SER 20 H 0.02 0.07 -0.14 -0.55 8.46 7.86 3hmcA1 SER 20 HA 0.12 0.16 0.40 -0.75 4.49 4.42 3hmcA1 SER 20 HB2 0.09 -0.08 0.05 -0.04 3.95 3.97 3hmcA1 SER 20 HB3 0.11 0.06 -0.03 -0.04 3.93 4.02 3hmcA1 ILE 21 H 0.00 0.06 -0.32 -0.55 8.25 7.45 3hmcA1 ILE 21 HA 0.05 0.13 0.54 -0.75 4.18 4.14 3hmcA1 ILE 21 HB -0.02 0.01 0.04 -0.04 1.89 1.89 3hmcA1 ILE 21 HG12 0.02 -0.07 -0.06 -0.04 1.49 1.34 3hmcA1 ILE 21 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.14 3hmcA1 ILE 21 HG23 0.04 0.03 -0.34 -0.04 0.93 0.63 3hmcA1 ILE 21 HD13 0.04 0.02 -0.02 -0.04 0.88 0.88 3hmcA1 ALA 22 H -0.03 0.37 -0.07 -0.55 8.40 8.12 3hmcA1 ALA 22 HA 0.16 0.15 0.41 -0.75 4.34 4.31 3hmcA1 ALA 22 HB3 -0.13 -0.02 -0.05 -0.04 1.41 1.17 3hmcA1 LYS 23 H 0.08 0.44 -0.31 -0.55 8.42 8.08 3hmcA1 LYS 23 HA 0.15 0.02 0.30 -0.75 4.32 4.02 3hmcA1 LYS 23 HB2 0.12 0.09 0.12 -0.04 1.87 2.16 3hmcA1 LYS 23 HB3 0.08 0.04 0.07 -0.04 1.79 1.94 3hmcA1 LYS 23 HG2 0.11 -0.03 -0.01 -0.04 1.46 1.49 3hmcA1 LYS 23 HG3 0.07 -0.03 -0.30 -0.04 1.46 1.16 3hmcA1 LYS 23 HD2 0.12 -0.05 0.01 -0.04 1.69 1.73 3hmcA1 LYS 23 HD3 0.15 0.03 -0.02 -0.04 1.68 1.80 3hmcA1 LYS 23 HE2 0.08 -0.03 0.01 -0.04 2.99 3.01 3hmcA1 LYS 23 HE3 0.06 -0.10 -0.04 -0.04 2.99 2.87 3hmcA1 GLN 24 H -0.03 0.19 -0.20 -0.55 8.47 7.89 3hmcA1 GLN 24 HA 0.03 0.07 0.37 -0.75 4.36 4.08 3hmcA1 GLN 24 HB2 -0.12 -0.04 0.09 -0.04 2.15 2.05 3hmcA1 GLN 24 HB3 -0.07 -0.02 0.09 -0.04 2.02 1.98 3hmcA1 GLN 24 HG2 -0.37 0.14 -0.02 -0.04 2.40 2.10 3hmcA1 GLN 24 HG3 -1.08 -0.00 -0.21 -0.04 2.39 1.06 3hmcA1 GLN 24 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 3hmcA1 GLN 24 HE22 -0.22 0.01 -0.04 -0.04 7.69 7.40 3hmcA1 HIS 25 H 0.02 0.58 -0.42 -0.55 8.41 8.05 3hmcA1 HIS 25 HA -0.03 0.16 0.77 -0.75 4.63 4.79 3hmcA1 HIS 25 HB2 0.07 0.10 0.07 -0.04 3.26 3.46 3hmcA1 HIS 25 HB3 0.21 -0.07 0.17 -0.04 3.20 3.47 3hmcA1 HIS 25 HD2 0.01 0.16 0.07 -0.04 6.97 7.16 3hmcA1 HIS 25 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 3hmcA1 ILE 26 H 0.15 0.60 -0.11 -0.55 8.25 8.33 3hmcA1 ILE 26 HA 0.17 0.10 1.09 -0.75 4.18 4.78 3hmcA1 ILE 26 HB 0.17 0.12 0.05 -0.04 1.89 2.20 3hmcA1 ILE 26 HG12 0.13 -0.04 -0.18 -0.04 1.49 1.35 3hmcA1 ILE 26 HG13 0.15 0.15 -0.29 -0.04 1.21 1.18 3hmcA1 ILE 26 HG23 0.17 -0.01 -0.34 -0.04 0.93 0.71 3hmcA1 ILE 26 HD13 0.22 -0.03 -0.26 -0.04 0.88 0.77 3hmcA1 ASP 27 H 0.16 0.63 0.39 -0.55 8.40 9.03 3hmcA1 ASP 27 HA 0.17 0.21 0.86 -0.75 4.63 5.10 3hmcA1 ASP 27 HB2 0.13 0.01 -0.11 -0.04 2.71 2.71 3hmcA1 ASP 27 HB3 0.13 -0.06 -0.06 -0.04 2.70 2.67 3hmcA1 PHE 28 H 0.20 0.32 0.33 -0.55 8.34 8.63 3hmcA1 PHE 28 HA 0.07 0.33 0.57 -0.75 4.62 4.84 3hmcA1 PHE 28 HB2 0.03 0.07 -0.36 -0.04 3.15 2.84 3hmcA1 PHE 28 HB3 -0.05 -0.15 -0.12 -0.04 3.06 2.70 3hmcA1 PHE 28 HD2 -0.09 0.02 -0.24 -0.04 7.28 6.93 3hmcA1 PHE 28 HE2 -0.03 -0.00 -0.28 -0.04 7.38 7.03 3hmcA1 PHE 28 HZ 0.07 -0.08 -0.27 -0.04 7.32 7.00 3hmcA1 ILE 29 H -0.57 0.52 0.27 -0.55 8.25 7.92 3hmcA1 ILE 29 HA -0.08 0.34 1.04 -0.75 4.18 4.73 3hmcA1 ILE 29 HB -0.04 0.05 0.04 -0.04 1.89 1.90 3hmcA1 ILE 29 HG12 0.10 -0.01 -0.37 -0.04 1.49 1.16 3hmcA1 ILE 29 HG13 0.23 -0.00 -0.16 -0.04 1.21 1.23 3hmcA1 ILE 29 HG23 0.05 -0.03 -0.24 -0.04 0.93 0.67 3hmcA1 ILE 29 HD13 0.11 0.01 -0.10 -0.04 0.88 0.85 3hmcA1 ILE 30 H 0.01 0.59 0.28 -0.55 8.25 8.58 3hmcA1 ILE 30 HA 0.03 0.16 0.80 -0.75 4.18 4.42 3hmcA1 ILE 30 HB 0.30 -0.07 -0.01 -0.04 1.89 2.07 3hmcA1 ILE 30 HG12 -0.10 0.08 -0.30 -0.04 1.49 1.13 3hmcA1 ILE 30 HG13 -0.18 0.01 -0.47 -0.04 1.21 0.52 3hmcA1 ILE 30 HG23 0.51 -0.03 -0.42 -0.04 0.93 0.95 3hmcA1 ILE 30 HD13 -0.43 -0.01 -0.28 -0.04 0.88 0.12 3hmcA1 ALA 31 H 0.22 0.67 0.24 -0.55 8.40 8.98 3hmcA1 ALA 31 HA 0.23 0.24 1.08 -0.75 4.34 5.14 3hmcA1 ALA 31 HB3 0.23 0.01 -0.03 -0.04 1.41 1.58 3hmcA1 ARG 32 H -0.03 0.42 0.37 -0.55 8.46 8.67 3hmcA1 ARG 32 HA -0.99 0.19 0.69 -0.75 4.34 3.48 3hmcA1 ARG 32 HB2 -0.65 0.06 0.15 -0.04 1.90 1.41 3hmcA1 ARG 32 HB3 -0.10 -0.18 0.25 -0.04 1.80 1.73 3hmcA1 ARG 32 HG2 -0.14 -0.04 -0.26 -0.04 1.67 1.19 3hmcA1 ARG 32 HG3 -0.41 0.04 0.07 -0.04 1.67 1.32 3hmcA1 ARG 32 HD2 0.12 0.04 -0.11 -0.04 3.22 3.22 3hmcA1 ARG 32 HD3 0.19 0.00 -0.03 -0.04 3.22 3.34 3hmcA1 VAL 33 H -0.26 0.63 0.54 -0.55 8.24 8.60 3hmcA1 VAL 33 HA -0.68 0.11 0.82 -0.75 4.13 3.63 3hmcA1 VAL 33 HB 0.18 -0.02 0.17 -0.04 2.12 2.42 3hmcA1 VAL 33 HG13 -0.04 0.05 -0.17 -0.04 0.97 0.77 3hmcA1 VAL 33 HG23 -0.66 0.02 0.05 -0.04 0.95 0.32 3hmcA1 GLN 34 H -0.11 0.19 0.39 -0.55 8.47 8.39 3hmcA1 GLN 34 HA 0.01 0.07 0.81 -0.75 4.36 4.49 3hmcA1 GLN 34 HB2 0.07 0.30 0.09 -0.04 2.15 2.57 3hmcA1 GLN 34 HB3 0.04 0.07 -0.17 -0.04 2.02 1.91 3hmcA1 GLN 34 HG2 0.00 -0.12 0.00 -0.04 2.40 2.24 3hmcA1 GLN 34 HG3 0.04 -0.13 -0.21 -0.04 2.39 2.05 3hmcA1 GLN 34 HE21 0.27 0.13 -0.07 -0.04 6.97 7.26 3hmcA1 GLN 34 HE22 0.17 -0.14 -0.19 -0.04 7.69 7.49 3hmcA1 ASP 35 H 0.20 0.76 0.18 -0.55 8.40 8.99 3hmcA1 ASP 35 HA 0.16 -0.00 0.87 -0.75 4.63 4.90 3hmcA1 ASP 35 HB2 0.09 -0.04 0.00 -0.04 2.71 2.72 3hmcA1 ASP 35 HB3 0.18 0.02 0.18 -0.04 2.70 3.04 3hmcA1 GLY 36 H 0.13 0.50 0.05 -0.55 8.43 8.56 3hmcA1 GLY 36 HA2 0.09 -0.06 0.36 -0.51 4.01 3.89 3hmcA1 GLY 36 HA3 0.09 0.06 0.48 -0.51 4.01 4.14 3hmcA1 SER 37 H 0.11 0.09 0.12 -0.55 8.46 8.23 3hmcA1 SER 37 HA 0.12 0.16 0.45 -0.75 4.49 4.47 3hmcA1 SER 37 HB2 0.10 -0.04 0.08 -0.04 3.95 4.05 3hmcA1 SER 37 HB3 0.09 0.08 -0.01 -0.04 3.93 4.05 3hmcA1 ASN 38 H 0.09 0.02 -0.20 -0.55 8.53 7.89 3hmcA1 ASN 38 HA 0.06 0.23 0.66 -0.75 4.76 4.96 3hmcA1 ASN 38 HB2 0.07 0.01 0.04 -0.04 2.88 2.96 3hmcA1 ASN 38 HB3 0.06 0.03 0.14 -0.04 2.79 2.98 3hmcA1 ASN 38 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 3hmcA1 ASN 38 HD22 0.04 0.03 0.01 -0.04 7.74 7.79 3hmcA1 TYR 39 H 0.13 0.30 -0.43 -0.55 8.29 7.74 3hmcA1 TYR 39 HA -0.01 0.17 0.86 -0.75 4.56 4.83 3hmcA1 TYR 39 HB2 -0.02 0.03 -0.11 -0.04 3.06 2.92 3hmcA1 TYR 39 HB3 -0.02 0.03 0.15 -0.04 2.98 3.11 3hmcA1 TYR 39 HD2 -0.04 -0.06 -0.09 -0.04 7.15 6.92 3hmcA1 TYR 39 HE2 -0.10 -0.07 -0.06 -0.04 6.85 6.57 3hmcA1 VAL 40 H -0.39 0.20 0.08 -0.55 8.24 7.57 3hmcA1 VAL 40 HA -0.15 0.19 0.82 -0.75 4.13 4.23 3hmcA1 VAL 40 HB -0.22 -0.05 0.10 -0.04 2.12 1.92 3hmcA1 VAL 40 HG13 -0.10 0.05 -0.09 -0.04 0.97 0.79 3hmcA1 VAL 40 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.82 3hmcA1 ASP 41 H -0.14 0.58 0.19 -0.55 8.40 8.48 3hmcA1 ASP 41 HA -0.16 0.04 0.43 -0.75 4.63 4.18 3hmcA1 ASP 41 HB2 -0.02 -0.04 -0.20 -0.04 2.71 2.41 3hmcA1 ASP 41 HB3 -0.02 0.13 0.18 -0.04 2.70 2.95 3hmcA1 PRO 42 HA -0.14 0.16 0.52 -0.51 4.44 4.48 3hmcA1 PRO 42 HB2 -0.13 0.03 0.08 -0.04 2.28 2.23 3hmcA1 PRO 42 HB3 -0.15 0.09 0.14 -0.04 2.02 2.06 3hmcA1 PRO 42 HG2 -0.15 -0.03 0.07 -0.04 2.03 1.88 3hmcA1 PRO 42 HG3 -0.10 0.07 0.09 -0.04 2.03 2.05 3hmcA1 PRO 42 HD2 -0.08 -0.07 0.27 -0.04 3.68 3.75 3hmcA1 PRO 42 HD3 -0.33 0.33 0.31 -0.04 3.65 3.91 3hmcA1 LEU 43 H -0.16 0.01 -0.17 -0.55 8.37 7.50 3hmcA1 LEU 43 HA -0.29 0.27 0.99 -0.75 4.35 4.57 3hmcA1 LEU 43 HB2 -0.44 -0.08 -0.03 -0.04 1.64 1.05 3hmcA1 LEU 43 HB3 -1.02 0.05 0.02 -0.04 1.64 0.65 3hmcA1 LEU 43 HG -0.19 -0.07 -0.08 -0.04 1.64 1.26 3hmcA1 LEU 43 HD13 -0.09 0.03 -0.04 -0.04 0.93 0.79 3hmcA1 LEU 43 HD23 -0.17 0.06 -0.09 -0.04 0.89 0.65 3hmcA1 TYR 44 H -0.03 0.16 -0.14 -0.55 8.29 7.72 3hmcA1 TYR 44 HA -0.01 0.03 0.31 -0.75 4.56 4.13 3hmcA1 TYR 44 HB2 -0.05 0.21 0.23 -0.04 3.06 3.41 3hmcA1 TYR 44 HB3 -0.09 0.11 0.19 -0.04 2.98 3.16 3hmcA1 TYR 44 HD2 -0.03 -0.00 -0.14 -0.04 7.15 6.94 3hmcA1 TYR 44 HE2 -0.05 0.08 0.00 -0.04 6.85 6.84 3hmcA1 LYS 45 H -0.03 0.21 -0.14 -0.55 8.42 7.92 3hmcA1 LYS 45 HA -0.32 0.08 0.40 -0.75 4.32 3.73 3hmcA1 LYS 45 HB2 -0.08 -0.00 0.04 -0.04 1.87 1.79 3hmcA1 LYS 45 HB3 -0.09 0.03 -0.01 -0.04 1.79 1.68 3hmcA1 LYS 45 HG2 0.05 0.05 0.05 -0.04 1.46 1.57 3hmcA1 LYS 45 HG3 0.08 0.01 0.07 -0.04 1.46 1.58 3hmcA1 LYS 45 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3hmcA1 LYS 45 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 3hmcA1 LYS 45 HE2 0.04 0.09 0.03 -0.04 2.99 3.11 3hmcA1 LYS 45 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 3hmcA1 GLY 46 H -0.20 0.15 -0.32 -0.55 8.43 7.51 3hmcA1 GLY 46 HA2 -0.11 0.05 0.45 -0.51 4.01 3.89 3hmcA1 GLY 46 HA3 -0.12 0.06 0.28 -0.51 4.01 3.72 3hmcA1 TYR 47 H -0.22 0.51 -0.14 -0.55 8.29 7.89 3hmcA1 TYR 47 HA -0.03 0.02 0.40 -0.75 4.56 4.20 3hmcA1 TYR 47 HB2 -0.25 0.13 0.12 -0.04 3.06 3.02 3hmcA1 TYR 47 HB3 -0.09 -0.03 -0.09 -0.04 2.98 2.73 3hmcA1 TYR 47 HD2 0.23 -0.05 -0.14 -0.04 7.15 7.15 3hmcA1 TYR 47 HE2 0.09 -0.04 -0.24 -0.04 6.85 6.62 3hmcA1 VAL 48 H -0.48 0.58 -0.09 -0.55 8.24 7.70 3hmcA1 VAL 48 HA -0.85 0.04 0.37 -0.75 4.13 2.95 3hmcA1 VAL 48 HB -0.52 0.10 0.15 -0.04 2.12 1.80 3hmcA1 VAL 48 HG13 -0.32 -0.01 -0.14 -0.04 0.97 0.46 3hmcA1 VAL 48 HG23 -1.22 0.02 0.00 -0.04 0.95 -0.29 3hmcA1 GLN 49 H -0.26 0.52 -0.13 -0.55 8.47 8.05 3hmcA1 GLN 49 HA -0.15 0.02 0.40 -0.75 4.36 3.87 3hmcA1 GLN 49 HB2 -0.13 0.03 0.14 -0.04 2.15 2.15 3hmcA1 GLN 49 HB3 -0.13 0.09 0.17 -0.04 2.02 2.11 3hmcA1 GLN 49 HG2 -0.08 -0.00 -0.17 -0.04 2.40 2.10 3hmcA1 GLN 49 HG3 -0.08 -0.02 0.04 -0.04 2.39 2.29 3hmcA1 GLN 49 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 3hmcA1 GLN 49 HE22 -0.05 0.01 0.00 -0.04 7.69 7.60 3hmcA1 ALA 50 H -0.27 0.49 -0.21 -0.55 8.40 7.87 3hmcA1 ALA 50 HA -0.13 0.00 0.44 -0.75 4.34 3.91 3hmcA1 ALA 50 HB3 -0.56 0.01 0.11 -0.04 1.41 0.93 3hmcA1 MET 51 H -0.71 0.67 -0.04 -0.55 8.47 7.85 3hmcA1 MET 51 HA -0.53 -0.01 0.38 -0.75 4.52 3.60 3hmcA1 MET 51 HB2 -0.55 0.02 0.10 -0.04 2.15 1.68 3hmcA1 MET 51 HB3 -0.23 0.21 -0.03 -0.04 2.03 1.95 3hmcA1 MET 51 HG2 -1.23 -0.06 -0.07 -0.04 2.63 1.24 3hmcA1 MET 51 HG3 -1.28 0.17 -0.00 -0.04 2.56 1.41 3hmcA1 MET 51 HE3 -0.72 -0.03 -0.27 -0.04 2.10 1.04 3hmcA1 LYS 52 H -0.21 0.59 -0.17 -0.55 8.42 8.07 3hmcA1 LYS 52 HA 0.00 0.07 0.42 -0.75 4.32 4.06 3hmcA1 LYS 52 HB2 -0.08 0.09 0.15 -0.04 1.87 1.99 3hmcA1 LYS 52 HB3 -0.03 -0.05 0.00 -0.04 1.79 1.68 3hmcA1 LYS 52 HG2 0.11 0.00 0.01 -0.04 1.46 1.54 3hmcA1 LYS 52 HG3 0.01 0.13 0.04 -0.04 1.46 1.60 3hmcA1 LYS 52 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.52 3hmcA1 LYS 52 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3hmcA1 LYS 52 HE2 0.13 0.03 -0.03 -0.04 2.99 3.08 3hmcA1 LYS 52 HE3 0.13 -0.04 -0.07 -0.04 2.99 2.98 3hmcA1 GLN 53 H -0.12 0.45 -0.14 -0.55 8.47 8.12 3hmcA1 GLN 53 HA -0.10 0.00 0.42 -0.75 4.36 3.94 3hmcA1 GLN 53 HB2 -0.11 0.10 0.19 -0.04 2.15 2.29 3hmcA1 GLN 53 HB3 -0.21 -0.08 0.04 -0.04 2.02 1.73 3hmcA1 GLN 53 HG2 -0.09 0.24 0.14 -0.04 2.40 2.64 3hmcA1 GLN 53 HG3 -0.08 -0.10 0.01 -0.04 2.39 2.18 3hmcA1 GLN 53 HE21 -0.05 -0.04 -0.00 -0.04 6.97 6.84 3hmcA1 GLN 53 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 3hmcA1 HIS 54 H 0.00 0.42 -0.31 -0.55 8.41 7.98 3hmcA1 HIS 54 HA -0.01 0.09 0.67 -0.75 4.63 4.63 3hmcA1 HIS 54 HB2 -0.09 0.06 0.03 -0.04 3.26 3.22 3hmcA1 HIS 54 HB3 0.04 -0.02 0.07 -0.04 3.20 3.25 3hmcA1 HIS 54 HD2 0.08 0.05 -0.07 -0.04 6.97 6.98 3hmcA1 HIS 54 HE1 0.10 -0.06 -0.02 -0.04 7.75 7.73 3hmcA1 GLY 55 H -0.01 0.35 -0.48 -0.55 8.43 7.75 3hmcA1 GLY 55 HA2 0.02 0.02 0.28 -0.51 4.01 3.81 3hmcA1 GLY 55 HA3 0.03 -0.03 0.37 -0.51 4.01 3.86 3hmcA1 ILE 56 H 0.02 0.65 -0.05 -0.55 8.25 8.32 3hmcA1 ILE 56 HA 0.09 0.23 0.78 -0.75 4.18 4.53 3hmcA1 ILE 56 HB -0.08 -0.14 0.06 -0.04 1.89 1.69 3hmcA1 ILE 56 HG12 0.13 0.10 -0.11 -0.04 1.49 1.57 3hmcA1 ILE 56 HG13 0.10 0.08 -0.34 -0.04 1.21 1.01 3hmcA1 ILE 56 HG23 0.11 0.00 -0.26 -0.04 0.93 0.74 3hmcA1 ILE 56 HD13 0.18 -0.04 -0.10 -0.04 0.88 0.88 3hmcA1 PRO 57 HA 0.08 0.08 0.55 -0.51 4.44 4.63 3hmcA1 PRO 57 HB2 0.32 -0.00 0.10 -0.04 2.28 2.66 3hmcA1 PRO 57 HB3 0.10 0.13 0.17 -0.04 2.02 2.38 3hmcA1 PRO 57 HG2 0.35 -0.04 0.19 -0.04 2.03 2.49 3hmcA1 PRO 57 HG3 0.16 0.02 0.16 -0.04 2.03 2.32 3hmcA1 PRO 57 HD2 0.14 0.08 0.19 -0.04 3.68 4.05 3hmcA1 PRO 57 HD3 0.10 0.25 0.20 -0.04 3.65 4.15 3hmcA1 PHE 58 H -0.26 0.29 0.27 -0.55 8.34 8.09 3hmcA1 PHE 58 HA -0.71 0.16 0.92 -0.75 4.62 4.23 3hmcA1 PHE 58 HB2 -0.20 -0.04 0.08 -0.04 3.15 2.94 3hmcA1 PHE 58 HB3 -0.18 0.06 -0.30 -0.04 3.06 2.60 3hmcA1 PHE 58 HD2 -0.11 0.18 -0.20 -0.04 7.28 7.11 3hmcA1 PHE 58 HE2 -0.10 0.00 -0.10 -0.04 7.38 7.13 3hmcA1 PHE 58 HZ -0.11 -0.12 -0.14 -0.04 7.32 6.91 3hmcA1 GLY 59 H -0.18 0.60 0.51 -0.55 8.43 8.81 3hmcA1 GLY 59 HA2 -0.06 0.03 1.00 -0.51 4.01 4.47 3hmcA1 GLY 59 HA3 0.16 0.00 0.38 -0.51 4.01 4.05 3hmcA1 ASN 60 H -0.08 0.75 0.41 -0.55 8.53 9.07 3hmcA1 ASN 60 HA 0.17 0.28 1.09 -0.75 4.76 5.55 3hmcA1 ASN 60 HB2 -0.74 -0.00 0.17 -0.04 2.88 2.27 3hmcA1 ASN 60 HB3 0.01 -0.02 0.08 -0.04 2.79 2.81 3hmcA1 ASN 60 HD21 -0.60 0.17 0.02 -0.04 7.03 6.58 3hmcA1 ASN 60 HD22 -2.78 0.02 -0.04 -0.04 7.74 4.90 3hmcA1 TYR 61 H 0.15 0.59 0.34 -0.55 8.29 8.82 3hmcA1 TYR 61 HA 0.43 0.16 0.84 -0.75 4.56 5.24 3hmcA1 TYR 61 HB2 0.27 -0.01 -0.04 -0.04 3.06 3.23 3hmcA1 TYR 61 HB3 0.44 0.02 -0.32 -0.04 2.98 3.07 3hmcA1 TYR 61 HD2 0.16 0.01 -0.48 -0.04 7.15 6.79 3hmcA1 TYR 61 HE2 0.12 0.06 -0.10 -0.04 6.85 6.89 3hmcA1 ALA 62 H 0.06 0.61 0.31 -0.55 8.40 8.83 3hmcA1 ALA 62 HA -0.17 0.12 1.03 -0.75 4.34 4.57 3hmcA1 ALA 62 HB3 -0.89 0.02 0.02 -0.04 1.41 0.52 3hmcA1 PHE 63 H 0.17 0.50 0.37 -0.55 8.34 8.83 3hmcA1 PHE 63 HA -0.06 0.15 0.73 -0.75 4.62 4.69 3hmcA1 PHE 63 HB2 0.06 0.01 0.19 -0.04 3.15 3.37 3hmcA1 PHE 63 HB3 -0.01 -0.13 0.25 -0.04 3.06 3.13 3hmcA1 PHE 63 HD2 -0.06 -0.05 -0.22 -0.04 7.28 6.90 3hmcA1 PHE 63 HE2 -0.08 0.03 -0.05 -0.04 7.38 7.23 3hmcA1 PHE 63 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.14 3hmcA1 CYS 64 H -0.66 0.72 0.42 -0.55 8.50 8.43 3hmcA1 CYS 64 HA -0.31 0.04 0.73 -0.75 4.58 4.29 3hmcA1 CYS 64 HB2 -0.68 0.03 0.13 -0.04 2.97 2.41 3hmcA1 CYS 64 HB3 -1.23 -0.10 0.03 -0.04 2.97 1.62 3hmcA1 ARG 65 H -0.22 0.07 0.18 -0.55 8.46 7.94 3hmcA1 ARG 65 HA -0.21 0.24 0.70 -0.75 4.34 4.31 3hmcA1 ARG 65 HB2 0.03 -0.14 0.05 -0.04 1.90 1.80 3hmcA1 ARG 65 HB3 0.01 0.05 0.16 -0.04 1.80 1.97 3hmcA1 ARG 65 HG2 0.15 0.09 -0.07 -0.04 1.67 1.80 3hmcA1 ARG 65 HG3 0.28 -0.05 -0.68 -0.04 1.67 1.18 3hmcA1 ARG 65 HD2 0.05 0.02 -0.28 -0.04 3.22 2.97 3hmcA1 ARG 65 HD3 0.02 0.02 -0.07 -0.04 3.22 3.14 3hmcA1 PHE 66 H -0.87 0.04 0.03 -0.55 8.34 6.99 3hmcA1 PHE 66 HA 0.03 0.07 0.43 -0.75 4.62 4.41 3hmcA1 PHE 66 HB2 0.03 -0.03 -0.10 -0.04 3.15 3.02 3hmcA1 PHE 66 HB3 0.07 0.08 -0.06 -0.04 3.06 3.11 3hmcA1 PHE 66 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 3hmcA1 PHE 66 HE2 -0.37 0.03 -0.06 -0.04 7.38 6.94 3hmcA1 PHE 66 HZ -0.20 0.06 -0.14 -0.04 7.32 7.01 3hmcA1 VAL 67 H 0.16 0.04 0.17 -0.55 8.24 8.06 3hmcA1 VAL 67 HA 0.10 0.41 0.83 -0.75 4.13 4.72 3hmcA1 VAL 67 HB 0.06 0.03 0.21 -0.04 2.12 2.37 3hmcA1 VAL 67 HG13 0.04 0.07 0.00 -0.04 0.97 1.05 3hmcA1 VAL 67 HG23 0.07 -0.03 -0.01 -0.04 0.95 0.94 3hmcA1 SER 68 H 0.14 0.15 0.06 -0.55 8.46 8.27 3hmcA1 SER 68 HA 0.05 0.18 0.47 -0.75 4.49 4.43 3hmcA1 SER 68 HB2 0.03 0.01 0.19 -0.04 3.95 4.13 3hmcA1 SER 68 HB3 0.04 0.27 -0.14 -0.04 3.93 4.07 3hmcA1 ILE 69 H -0.00 0.26 0.14 -0.55 8.25 8.10 3hmcA1 ILE 69 HA -0.10 0.12 0.42 -0.75 4.18 3.86 3hmcA1 ILE 69 HB -0.02 -0.01 0.15 -0.04 1.89 1.96 3hmcA1 ILE 69 HG12 -0.02 -0.07 0.07 -0.04 1.49 1.43 3hmcA1 ILE 69 HG13 -0.02 0.10 0.02 -0.04 1.21 1.28 3hmcA1 ILE 69 HG23 -0.04 0.04 -0.09 -0.04 0.93 0.79 3hmcA1 ILE 69 HD13 -0.06 0.00 -0.16 -0.04 0.88 0.62 3hmcA1 ALA 70 H -0.00 0.12 -0.04 -0.55 8.40 7.94 3hmcA1 ALA 70 HA -0.01 0.17 0.42 -0.75 4.34 4.17 3hmcA1 ALA 70 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 3hmcA1 ASP 71 H 0.04 0.01 -0.33 -0.55 8.40 7.57 3hmcA1 ASP 71 HA 0.07 0.15 0.44 -0.75 4.63 4.54 3hmcA1 ASP 71 HB2 0.07 0.08 0.08 -0.04 2.71 2.90 3hmcA1 ASP 71 HB3 0.12 -0.19 0.14 -0.04 2.70 2.73 3hmcA1 ALA 72 H -0.01 0.43 -0.29 -0.55 8.40 7.99 3hmcA1 ALA 72 HA 0.18 -0.06 0.50 -0.75 4.34 4.20 3hmcA1 ALA 72 HB3 -0.50 0.06 0.13 -0.04 1.41 1.06 3hmcA1 LYS 73 H -0.01 0.41 -0.15 -0.55 8.42 8.11 3hmcA1 LYS 73 HA -0.05 0.11 0.41 -0.75 4.32 4.03 3hmcA1 LYS 73 HB2 -0.01 0.11 0.15 -0.04 1.87 2.07 3hmcA1 LYS 73 HB3 -0.04 0.02 0.04 -0.04 1.79 1.78 3hmcA1 LYS 73 HG2 -0.06 0.08 0.00 -0.04 1.46 1.45 3hmcA1 LYS 73 HG3 -0.05 0.13 0.07 -0.04 1.46 1.57 3hmcA1 LYS 73 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.56 3hmcA1 LYS 73 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 3hmcA1 LYS 73 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.95 3hmcA1 LYS 73 HE3 -0.04 -0.08 -0.07 -0.04 2.99 2.76 3hmcA1 LYS 74 H 0.05 0.30 -0.27 -0.55 8.42 7.96 3hmcA1 LYS 74 HA 0.04 0.09 0.45 -0.75 4.32 4.15 3hmcA1 LYS 74 HB2 0.05 0.04 0.11 -0.04 1.87 2.02 3hmcA1 LYS 74 HB3 0.09 0.05 0.17 -0.04 1.79 2.06 3hmcA1 LYS 74 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 3hmcA1 LYS 74 HG3 0.09 -0.02 -0.17 -0.04 1.46 1.31 3hmcA1 LYS 74 HD2 0.05 -0.02 0.08 -0.04 1.69 1.76 3hmcA1 LYS 74 HD3 0.04 0.01 0.01 -0.04 1.68 1.71 3hmcA1 LYS 74 HE2 0.04 0.04 -0.01 -0.04 2.99 3.01 3hmcA1 LYS 74 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 3hmcA1 GLU 75 H 0.20 0.51 -0.07 -0.55 8.60 8.69 3hmcA1 GLU 75 HA 0.22 0.02 0.40 -0.75 4.29 4.17 3hmcA1 GLU 75 HB2 0.57 0.12 0.18 -0.04 2.09 2.92 3hmcA1 GLU 75 HB3 0.51 -0.03 -0.02 -0.04 1.99 2.41 3hmcA1 GLU 75 HG2 0.20 -0.01 0.06 -0.04 2.34 2.55 3hmcA1 GLU 75 HG3 0.30 0.11 0.05 -0.04 2.34 2.76 3hmcA1 ALA 76 H 0.08 0.49 -0.27 -0.55 8.40 8.16 3hmcA1 ALA 76 HA -0.45 -0.02 0.40 -0.75 4.34 3.52 3hmcA1 ALA 76 HB3 -0.50 0.02 0.13 -0.04 1.41 1.02 3hmcA1 GLN 77 H 0.00 0.47 -0.18 -0.55 8.47 8.22 3hmcA1 GLN 77 HA 0.03 0.06 0.42 -0.75 4.36 4.11 3hmcA1 GLN 77 HB2 0.04 0.08 0.21 -0.04 2.15 2.44 3hmcA1 GLN 77 HB3 0.05 -0.03 0.01 -0.04 2.02 2.02 3hmcA1 GLN 77 HG2 -0.04 0.00 0.03 -0.04 2.40 2.35 3hmcA1 GLN 77 HG3 -0.06 0.07 0.07 -0.04 2.39 2.42 3hmcA1 GLN 77 HE21 -0.02 -0.07 -0.08 -0.04 6.97 6.76 3hmcA1 GLN 77 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.57 3hmcA1 ASP 78 H 0.13 0.52 -0.14 -0.55 8.40 8.37 3hmcA1 ASP 78 HA 0.13 0.04 0.39 -0.75 4.63 4.44 3hmcA1 ASP 78 HB2 0.18 0.03 0.13 -0.04 2.71 3.01 3hmcA1 ASP 78 HB3 0.14 0.01 -0.01 -0.04 2.70 2.80 3hmcA1 PHE 79 H 0.34 0.52 -0.22 -0.55 8.34 8.42 3hmcA1 PHE 79 HA 0.20 -0.04 0.33 -0.75 4.62 4.35 3hmcA1 PHE 79 HB2 0.31 -0.02 0.06 -0.04 3.15 3.46 3hmcA1 PHE 79 HB3 0.12 0.17 0.17 -0.04 3.06 3.47 3hmcA1 PHE 79 HD2 0.22 0.00 -0.04 -0.04 7.28 7.41 3hmcA1 PHE 79 HE2 0.35 -0.03 -0.20 -0.04 7.38 7.45 3hmcA1 PHE 79 HZ 0.39 -0.05 -0.42 -0.04 7.32 7.19 3hmcA1 TRP 80 H 0.26 0.63 -0.11 -0.55 7.97 8.20 3hmcA1 TRP 80 HA -0.54 -0.00 0.34 -0.75 4.62 3.67 3hmcA1 TRP 80 HB2 -0.46 -0.03 0.08 -0.04 3.23 2.78 3hmcA1 TRP 80 HB3 -0.19 0.06 0.15 -0.04 3.23 3.21 3hmcA1 TRP 80 HD1 -0.13 -0.03 -0.10 -0.04 7.22 6.92 3hmcA1 TRP 80 HE1 -0.12 0.02 -0.04 -0.04 10.20 10.02 3hmcA1 TRP 80 HE3 -2.15 -0.08 -0.06 -0.04 7.59 5.27 3hmcA1 TRP 80 HZ2 -0.14 0.08 -0.10 -0.04 7.44 7.24 3hmcA1 TRP 80 HZ3 -1.46 -0.06 -0.12 -0.04 7.13 5.44 3hmcA1 TRP 80 HH2 -0.19 0.09 -0.35 -0.04 7.19 6.69 3hmcA1 ASN 81 H 0.19 0.53 -0.14 -0.55 8.53 8.56 3hmcA1 ASN 81 HA -0.07 0.06 0.41 -0.75 4.76 4.41 3hmcA1 ASN 81 HB2 0.09 0.03 0.13 -0.04 2.88 3.09 3hmcA1 ASN 81 HB3 0.05 -0.07 0.03 -0.04 2.79 2.76 3hmcA1 ASN 81 HD21 0.10 -0.09 -0.02 -0.04 7.03 6.97 3hmcA1 ASN 81 HD22 0.09 -0.06 -0.11 -0.04 7.74 7.63 3hmcA1 ARG 82 H 0.13 0.44 -0.24 -0.55 8.46 8.24 3hmcA1 ARG 82 HA 0.05 0.05 0.62 -0.75 4.34 4.31 3hmcA1 ARG 82 HB2 0.13 0.05 0.07 -0.04 1.90 2.10 3hmcA1 ARG 82 HB3 0.03 -0.11 0.05 -0.04 1.80 1.74 3hmcA1 ARG 82 HG2 0.04 -0.07 0.00 -0.04 1.67 1.59 3hmcA1 ARG 82 HG3 0.08 0.04 0.01 -0.04 1.67 1.76 3hmcA1 ARG 82 HD2 0.12 0.01 -0.18 -0.04 3.22 3.13 3hmcA1 ARG 82 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.10 3hmcA1 GLY 83 H 0.16 0.43 -0.18 -0.55 8.43 8.30 3hmcA1 GLY 83 HA2 -0.05 -0.07 0.55 -0.51 4.01 3.92 3hmcA1 GLY 83 HA3 0.04 0.01 0.27 -0.51 4.01 3.83 3hmcA1 ASP 84 H 0.32 0.04 0.14 -0.55 8.40 8.35 3hmcA1 ASP 84 HA 0.07 0.13 0.54 -0.75 4.63 4.61 3hmcA1 ASP 84 HB2 0.08 0.02 0.11 -0.04 2.71 2.88 3hmcA1 ASP 84 HB3 0.30 -0.03 0.08 -0.04 2.70 3.01 3hmcA1 LYS 85 H -0.01 0.17 0.17 -0.55 8.42 8.20 3hmcA1 LYS 85 HA 0.11 0.15 0.39 -0.75 4.32 4.22 3hmcA1 LYS 85 HB2 -0.04 -0.04 0.07 -0.04 1.87 1.82 3hmcA1 LYS 85 HB3 -0.05 0.04 0.13 -0.04 1.79 1.87 3hmcA1 LYS 85 HG2 -0.15 -0.00 0.11 -0.04 1.46 1.37 3hmcA1 LYS 85 HG3 -0.20 -0.02 0.04 -0.04 1.46 1.24 3hmcA1 LYS 85 HD2 -1.00 -0.03 -0.04 -0.04 1.69 0.57 3hmcA1 LYS 85 HD3 -0.33 0.00 -0.25 -0.04 1.68 1.07 3hmcA1 LYS 85 HE2 -0.77 -0.11 -0.03 -0.04 2.99 2.04 3hmcA1 LYS 85 HE3 -2.26 -0.02 -0.05 -0.04 2.99 0.61 3hmcA1 SER 86 H 0.06 -0.04 -0.48 -0.55 8.46 7.45 3hmcA1 SER 86 HA -0.05 0.17 0.57 -0.75 4.49 4.42 3hmcA1 SER 86 HB2 0.14 -0.07 -0.03 -0.04 3.95 3.94 3hmcA1 SER 86 HB3 -0.08 0.05 0.06 -0.04 3.93 3.92 3hmcA1 ALA 87 H -0.15 0.23 -0.33 -0.55 8.40 7.60 3hmcA1 ALA 87 HA -0.94 0.18 0.45 -0.75 4.34 3.28 3hmcA1 ALA 87 HB3 -0.47 -0.04 0.06 -0.04 1.41 0.92 3hmcA1 THR 88 H -0.16 0.47 0.48 -0.55 8.28 8.52 3hmcA1 THR 88 HA -0.04 0.16 0.72 -0.75 4.39 4.48 3hmcA1 THR 88 HB -0.14 -0.04 0.07 -0.04 4.32 4.17 3hmcA1 THR 88 HG23 -0.07 0.02 0.03 -0.04 1.22 1.16 3hmcA1 VAL 89 H 0.07 0.05 0.20 -0.55 8.24 8.01 3hmcA1 VAL 89 HA 0.38 0.35 0.82 -0.75 4.13 4.93 3hmcA1 VAL 89 HB 0.77 -0.06 -0.10 -0.04 2.12 2.68 3hmcA1 VAL 89 HG13 0.12 0.02 -0.29 -0.04 0.97 0.77 3hmcA1 VAL 89 HG23 0.53 -0.03 -0.18 -0.04 0.95 1.23 3hmcA1 TRP 90 H 0.64 0.53 0.35 -0.55 7.97 8.95 3hmcA1 TRP 90 HA 0.39 0.18 0.92 -0.75 4.62 5.35 3hmcA1 TRP 90 HB2 0.17 -0.02 0.11 -0.04 3.23 3.45 3hmcA1 TRP 90 HB3 0.15 -0.03 -0.04 -0.04 3.23 3.27 3hmcA1 TRP 90 HD1 0.18 0.03 -0.26 -0.04 7.22 7.13 3hmcA1 TRP 90 HE1 0.14 0.17 -0.18 -0.04 10.20 10.29 3hmcA1 TRP 90 HE3 -1.71 -0.09 -0.15 -0.04 7.59 5.59 3hmcA1 TRP 90 HZ2 -0.46 0.05 -0.20 -0.04 7.44 6.79 3hmcA1 TRP 90 HZ3 -0.67 0.17 -0.23 -0.04 7.13 6.37 3hmcA1 TRP 90 HH2 -0.50 0.24 -0.20 -0.04 7.19 6.69 3hmcA1 VAL 91 H 0.77 0.52 0.28 -0.55 8.24 9.27 3hmcA1 VAL 91 HA 0.43 0.28 1.15 -0.75 4.13 5.25 3hmcA1 VAL 91 HB 0.67 -0.03 0.05 -0.04 2.12 2.76 3hmcA1 VAL 91 HG13 0.50 -0.03 -0.51 -0.04 0.97 0.89 3hmcA1 VAL 91 HG23 0.73 -0.00 -0.34 -0.04 0.95 1.29 3hmcA1 ALA 92 H 0.28 0.68 0.36 -0.55 8.40 9.17 3hmcA1 ALA 92 HA 0.04 0.10 0.75 -0.75 4.34 4.48 3hmcA1 ALA 92 HB3 0.09 0.00 0.16 -0.04 1.41 1.62 3hmcA1 ASP 93 H -0.14 0.69 0.31 -0.55 8.40 8.72 3hmcA1 ASP 93 HA -0.09 0.12 0.83 -0.75 4.63 4.74 3hmcA1 ASP 93 HB2 -0.14 -0.01 -0.14 -0.04 2.71 2.37 3hmcA1 ASP 93 HB3 -0.07 0.10 -0.11 -0.04 2.70 2.58 3hmcA1 VAL 94 H -0.10 0.84 0.32 -0.55 8.24 8.75 3hmcA1 VAL 94 HA -0.48 0.05 0.96 -0.75 4.13 3.91 3hmcA1 VAL 94 HB -0.13 0.11 0.25 -0.04 2.12 2.32 3hmcA1 VAL 94 HG13 -0.23 -0.00 -0.14 -0.04 0.97 0.56 3hmcA1 VAL 94 HG23 -0.17 -0.00 -0.11 -0.04 0.95 0.63 3hmcA1 GLU 95 H -0.53 0.10 0.26 -0.55 8.60 7.88 3hmcA1 GLU 95 HA -0.06 0.12 0.91 -0.75 4.29 4.51 3hmcA1 GLU 95 HB2 0.01 0.03 -0.02 -0.04 2.09 2.06 3hmcA1 GLU 95 HB3 0.10 0.04 0.05 -0.04 1.99 2.13 3hmcA1 GLU 95 HG2 0.10 -0.03 -0.10 -0.04 2.34 2.26 3hmcA1 GLU 95 HG3 -0.15 -0.08 -0.63 -0.04 2.34 1.44 3hmcA1 VAL 96 H -0.21 0.07 0.22 -0.55 8.24 7.77 3hmcA1 VAL 96 HA 0.02 0.25 0.90 -0.75 4.13 4.54 3hmcA1 VAL 96 HB 0.04 0.08 -0.01 -0.04 2.12 2.19 3hmcA1 VAL 96 HG13 0.17 -0.00 -0.19 -0.04 0.97 0.90 3hmcA1 VAL 96 HG23 0.13 -0.02 -0.06 -0.04 0.95 0.95 3hmcA1 LYS 97 H 0.01 0.20 0.11 -0.55 8.42 8.19 3hmcA1 LYS 97 HA -0.28 0.01 0.60 -0.75 4.32 3.90 3hmcA1 LYS 97 HB2 0.21 0.04 0.09 -0.04 1.87 2.17 3hmcA1 LYS 97 HB3 0.10 0.02 0.17 -0.04 1.79 2.03 3hmcA1 LYS 97 HG2 0.06 -0.05 -0.38 -0.04 1.46 1.05 3hmcA1 LYS 97 HG3 0.08 0.11 -0.03 -0.04 1.46 1.58 3hmcA1 LYS 97 HD2 0.45 0.03 -0.01 -0.04 1.69 2.12 3hmcA1 LYS 97 HD3 0.16 -0.00 -0.04 -0.04 1.68 1.75 3hmcA1 LYS 97 HE2 0.12 -0.06 -0.22 -0.04 2.99 2.79 3hmcA1 LYS 97 HE3 0.28 0.04 -0.09 -0.04 2.99 3.18 3hmcA1 THR 98 H -0.18 0.09 0.22 -0.55 8.28 7.86 3hmcA1 THR 98 HA -0.03 0.22 0.87 -0.75 4.39 4.69 3hmcA1 THR 98 HB -0.06 0.05 -0.18 -0.04 4.32 4.09 3hmcA1 THR 98 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.93 3hmcA1 MET 99 H -0.05 0.15 0.11 -0.55 8.47 8.13 3hmcA1 MET 99 HA 0.05 0.17 0.47 -0.75 4.52 4.46 3hmcA1 MET 99 HB2 0.07 -0.04 -0.05 -0.04 2.15 2.09 3hmcA1 MET 99 HB3 0.10 0.14 -0.21 -0.04 2.03 2.02 3hmcA1 MET 99 HG2 0.15 0.01 -0.24 -0.04 2.63 2.52 3hmcA1 MET 99 HG3 0.08 -0.11 -0.63 -0.04 2.56 1.85 3hmcA1 MET 99 HE3 0.03 0.01 -0.16 -0.04 2.10 1.95 3hmcA1 ASN 100 H 0.07 0.19 0.08 -0.55 8.53 8.33 3hmcA1 ASN 100 HA 0.19 0.13 0.39 -0.75 4.76 4.71 3hmcA1 ASN 100 HB2 0.07 0.04 0.12 -0.04 2.88 3.08 3hmcA1 ASN 100 HB3 0.07 -0.05 0.11 -0.04 2.79 2.88 3hmcA1 ASN 100 HD21 0.04 0.04 -0.04 -0.04 7.03 7.04 3hmcA1 ASN 100 HD22 0.05 -0.04 -0.07 -0.04 7.74 7.64 3hmcA1 ASP 101 H 0.08 0.07 -0.21 -0.55 8.40 7.80 3hmcA1 ASP 101 HA 0.17 0.28 0.86 -0.75 4.63 5.18 3hmcA1 ASP 101 HB2 0.06 0.08 0.05 -0.04 2.71 2.85 3hmcA1 ASP 101 HB3 0.04 -0.07 0.18 -0.04 2.70 2.81 3hmcA1 MET 102 H 0.08 0.44 -0.07 -0.55 8.47 8.37 3hmcA1 MET 102 HA 0.03 0.01 0.35 -0.75 4.52 4.15 3hmcA1 MET 102 HB2 -0.71 0.08 0.07 -0.04 2.15 1.54 3hmcA1 MET 102 HB3 -0.33 0.00 -0.02 -0.04 2.03 1.64 3hmcA1 MET 102 HG2 -0.80 0.24 0.04 -0.04 2.63 2.07 3hmcA1 MET 102 HG3 -1.20 0.05 -0.00 -0.04 2.56 1.37 3hmcA1 MET 102 HE3 -0.40 0.04 0.02 -0.04 2.10 1.72 3hmcA1 ARG 103 H 0.07 0.20 -0.16 -0.55 8.46 8.02 3hmcA1 ARG 103 HA -0.01 0.08 0.37 -0.75 4.34 4.03 3hmcA1 ARG 103 HB2 0.04 0.34 0.06 -0.04 1.90 2.30 3hmcA1 ARG 103 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 3hmcA1 ARG 103 HG2 -0.04 -0.09 -0.09 -0.04 1.67 1.41 3hmcA1 ARG 103 HG3 -0.03 0.28 -0.07 -0.04 1.67 1.81 3hmcA1 ARG 103 HD2 -0.01 -0.13 -0.24 -0.04 3.22 2.80 3hmcA1 ARG 103 HD3 -0.01 0.12 -0.34 -0.04 3.22 2.94 3hmcA1 ALA 104 H 0.02 0.10 -0.26 -0.55 8.40 7.71 3hmcA1 ALA 104 HA -0.02 0.13 0.38 -0.75 4.34 4.07 3hmcA1 ALA 104 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3hmcA1 GLY 105 H -0.03 0.46 -0.19 -0.55 8.43 8.12 3hmcA1 GLY 105 HA2 -0.32 -0.01 0.36 -0.51 4.01 3.53 3hmcA1 GLY 105 HA3 -0.36 0.04 0.18 -0.51 4.01 3.37 3hmcA1 THR 106 H -0.03 0.65 -0.19 -0.55 8.28 8.16 3hmcA1 THR 106 HA 0.01 -0.04 0.40 -0.75 4.39 4.02 3hmcA1 THR 106 HB 0.02 0.12 0.14 -0.04 4.32 4.55 3hmcA1 THR 106 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 3hmcA1 GLN 107 H -0.03 0.56 -0.17 -0.55 8.47 8.28 3hmcA1 GLN 107 HA 0.04 0.06 0.45 -0.75 4.36 4.16 3hmcA1 GLN 107 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 3hmcA1 GLN 107 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3hmcA1 GLN 107 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 3hmcA1 GLN 107 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.34 3hmcA1 GLN 107 HE21 0.12 0.44 0.17 -0.04 6.97 7.66 3hmcA1 GLN 107 HE22 0.10 -0.10 0.11 -0.04 7.69 7.76 3hmcA1 ALA 108 H -0.09 0.46 -0.23 -0.55 8.40 7.99 3hmcA1 ALA 108 HA -0.04 0.05 0.42 -0.75 4.34 4.01 3hmcA1 ALA 108 HB3 -0.12 0.01 0.13 -0.04 1.41 1.39 3hmcA1 PHE 109 H -0.04 0.52 -0.18 -0.55 8.34 8.08 3hmcA1 PHE 109 HA -0.06 0.05 0.33 -0.75 4.62 4.18 3hmcA1 PHE 109 HB2 -0.28 -0.05 0.12 -0.04 3.15 2.91 3hmcA1 PHE 109 HB3 -0.03 0.16 0.21 -0.04 3.06 3.36 3hmcA1 PHE 109 HD2 0.16 0.07 -0.07 -0.04 7.28 7.40 3hmcA1 PHE 109 HE2 0.25 -0.01 -0.27 -0.04 7.38 7.31 3hmcA1 PHE 109 HZ -0.07 0.02 -0.11 -0.04 7.32 7.12 3hmcA1 ILE 110 H 0.18 0.64 -0.05 -0.55 8.25 8.47 3hmcA1 ILE 110 HA -0.01 -0.00 0.42 -0.75 4.18 3.83 3hmcA1 ILE 110 HB 0.08 0.06 0.20 -0.04 1.89 2.19 3hmcA1 ILE 110 HG12 0.18 -0.04 0.02 -0.04 1.49 1.60 3hmcA1 ILE 110 HG13 0.26 0.03 0.09 -0.04 1.21 1.54 3hmcA1 ILE 110 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 3hmcA1 ILE 110 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78 3hmcA1 ASP 111 H 0.02 0.74 -0.06 -0.55 8.40 8.55 3hmcA1 ASP 111 HA 0.21 0.04 0.42 -0.75 4.63 4.54 3hmcA1 ASP 111 HB2 -0.00 0.05 0.14 -0.04 2.71 2.86 3hmcA1 ASP 111 HB3 0.02 -0.05 0.03 -0.04 2.70 2.65 3hmcA1 GLU 112 H -0.11 0.47 -0.31 -0.55 8.60 8.11 3hmcA1 GLU 112 HA -0.15 0.02 0.47 -0.75 4.29 3.88 3hmcA1 GLU 112 HB2 -0.12 -0.01 0.15 -0.04 2.09 2.07 3hmcA1 GLU 112 HB3 -0.22 0.12 0.17 -0.04 1.99 2.02 3hmcA1 GLU 112 HG2 -0.13 0.07 0.09 -0.04 2.34 2.33 3hmcA1 GLU 112 HG3 -0.24 0.01 -0.19 -0.04 2.34 1.88 3hmcA1 LEU 113 H -0.31 0.41 -0.18 -0.55 8.37 7.75 3hmcA1 LEU 113 HA -0.64 0.03 0.41 -0.75 4.35 3.40 3hmcA1 LEU 113 HB2 -0.39 0.18 0.18 -0.04 1.64 1.57 3hmcA1 LEU 113 HB3 -0.48 -0.05 -0.02 -0.04 1.64 1.04 3hmcA1 LEU 113 HG -0.46 0.12 0.05 -0.04 1.64 1.31 3hmcA1 LEU 113 HD13 0.19 -0.03 -0.11 -0.04 0.93 0.94 3hmcA1 LEU 113 HD23 -0.36 -0.01 -0.02 -0.04 0.89 0.46 3hmcA1 TYR 114 H -0.27 0.44 -0.14 -0.55 8.29 7.78 3hmcA1 TYR 114 HA -0.22 0.25 0.41 -0.75 4.56 4.25 3hmcA1 TYR 114 HB2 -0.11 0.07 0.16 -0.04 3.06 3.14 3hmcA1 TYR 114 HB3 -0.10 -0.02 -0.01 -0.04 2.98 2.81 3hmcA1 TYR 114 HD2 -0.04 0.15 -0.05 -0.04 7.15 7.18 3hmcA1 TYR 114 HE2 0.06 0.03 -0.15 -0.04 6.85 6.75 3hmcA1 ARG 115 H -0.12 0.47 -0.19 -0.55 8.46 8.07 3hmcA1 ARG 115 HA -0.11 0.01 0.37 -0.75 4.34 3.85 3hmcA1 ARG 115 HB2 -0.10 0.03 0.14 -0.04 1.90 1.93 3hmcA1 ARG 115 HB3 -0.18 0.07 0.13 -0.04 1.80 1.78 3hmcA1 ARG 115 HG2 -0.12 0.03 -0.06 -0.04 1.67 1.47 3hmcA1 ARG 115 HG3 -0.08 -0.04 0.05 -0.04 1.67 1.56 3hmcA1 ARG 115 HD2 -0.07 -0.05 -0.01 -0.04 3.22 3.05 3hmcA1 ARG 115 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.06 3hmcA1 LEU 116 H -0.51 0.44 -0.25 -0.55 8.37 7.49 3hmcA1 LEU 116 HA -0.42 0.01 0.50 -0.75 4.35 3.69 3hmcA1 LEU 116 HB2 -1.45 0.06 0.14 -0.04 1.64 0.34 3hmcA1 LEU 116 HB3 -1.89 -0.05 0.05 -0.04 1.64 -0.29 3hmcA1 LEU 116 HG -0.42 0.08 0.03 -0.04 1.64 1.29 3hmcA1 LEU 116 HD13 -0.41 -0.04 -0.10 -0.04 0.93 0.33 3hmcA1 LEU 116 HD23 -0.22 -0.02 0.01 -0.04 0.89 0.62 3hmcA1 GLY 117 H -0.57 0.33 -0.30 -0.55 8.43 7.34 3hmcA1 GLY 117 HA2 -0.16 0.02 0.21 -0.51 4.01 3.57 3hmcA1 GLY 117 HA3 -0.18 0.14 0.87 -0.51 4.01 4.33 3hmcA1 ALA 118 H -0.91 0.41 0.10 -0.55 8.40 7.45 3hmcA1 ALA 118 HA 0.05 0.05 0.39 -0.75 4.34 4.08 3hmcA1 ALA 118 HB3 -0.49 -0.03 -0.15 -0.04 1.41 0.70 3hmcA1 LYS 119 H 0.19 0.13 0.17 -0.55 8.42 8.36 3hmcA1 LYS 119 HA 0.17 0.21 0.89 -0.75 4.32 4.83 3hmcA1 LYS 119 HB2 0.08 0.04 0.11 -0.04 1.87 2.06 3hmcA1 LYS 119 HB3 0.06 -0.05 0.08 -0.04 1.79 1.85 3hmcA1 LYS 119 HG2 0.09 0.17 0.01 -0.04 1.46 1.68 3hmcA1 LYS 119 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 3hmcA1 LYS 119 HD2 0.04 -0.09 0.00 -0.04 1.69 1.59 3hmcA1 LYS 119 HD3 0.06 0.11 -0.25 -0.04 1.68 1.57 3hmcA1 LYS 119 HE2 0.03 0.23 -0.04 -0.04 2.99 3.17 3hmcA1 LYS 119 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.88 3hmcA1 LYS 120 H 0.26 0.15 0.05 -0.55 8.42 8.32 3hmcA1 LYS 120 HA 0.37 0.13 0.89 -0.75 4.32 4.96 3hmcA1 LYS 120 HB2 0.06 0.30 0.32 -0.04 1.87 2.51 3hmcA1 LYS 120 HB3 0.13 -0.10 0.03 -0.04 1.79 1.81 3hmcA1 LYS 120 HG2 -0.14 -0.02 0.00 -0.04 1.46 1.27 3hmcA1 LYS 120 HG3 -0.13 -0.06 -0.28 -0.04 1.46 0.95 3hmcA1 LYS 120 HD2 -0.62 0.20 0.06 -0.04 1.69 1.28 3hmcA1 LYS 120 HD3 -2.08 -0.07 -0.02 -0.04 1.68 -0.53 3hmcA1 LYS 120 HE2 -1.23 -0.10 0.01 -0.04 2.99 1.63 3hmcA1 LYS 120 HE3 -0.48 -0.03 -0.01 -0.04 2.99 2.43 3hmcA1 VAL 121 H 0.41 0.20 0.13 -0.55 8.24 8.44 3hmcA1 VAL 121 HA 0.34 0.28 1.13 -0.75 4.13 5.12 3hmcA1 VAL 121 HB -0.24 -0.05 0.09 -0.04 2.12 1.88 3hmcA1 VAL 121 HG13 0.02 0.02 -0.00 -0.04 0.97 0.97 3hmcA1 VAL 121 HG23 -0.34 0.01 -0.27 -0.04 0.95 0.31 3hmcA1 GLY 122 H 0.13 0.68 0.39 -0.55 8.43 9.09 3hmcA1 GLY 122 HA2 -0.64 0.15 1.04 -0.51 4.01 4.05 3hmcA1 GLY 122 HA3 -1.80 -0.01 0.23 -0.51 4.01 1.91 3hmcA1 LEU 123 H -0.11 0.47 0.30 -0.55 8.37 8.48 3hmcA1 LEU 123 HA 0.12 0.18 1.07 -0.75 4.35 4.97 3hmcA1 LEU 123 HB2 0.05 0.02 -0.10 -0.04 1.64 1.57 3hmcA1 LEU 123 HB3 0.06 0.03 0.12 -0.04 1.64 1.81 3hmcA1 LEU 123 HG 0.05 -0.04 -0.42 -0.04 1.64 1.18 3hmcA1 LEU 123 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 3hmcA1 LEU 123 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 3hmcA1 TYR 124 H 0.16 0.74 0.40 -0.55 8.29 9.04 3hmcA1 TYR 124 HA 0.02 0.44 1.04 -0.75 4.56 5.31 3hmcA1 TYR 124 HB2 -0.40 -0.02 -0.07 -0.04 3.06 2.53 3hmcA1 TYR 124 HB3 -0.30 -0.12 0.14 -0.04 2.98 2.66 3hmcA1 TYR 124 HD2 -1.62 -0.07 -0.32 -0.04 7.15 5.10 3hmcA1 TYR 124 HE2 -0.52 -0.04 -0.21 -0.04 6.85 6.04 3hmcA1 VAL 125 H -0.46 0.50 0.30 -0.55 8.24 8.03 3hmcA1 VAL 125 HA -0.10 0.29 1.13 -0.75 4.13 4.70 3hmcA1 VAL 125 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 3hmcA1 VAL 125 HG13 0.03 0.02 -0.13 -0.04 0.97 0.86 3hmcA1 VAL 125 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 3hmcA1 GLY 126 H -0.07 0.60 0.31 -0.55 8.43 8.72 3hmcA1 GLY 126 HA2 -0.28 0.07 0.57 -0.51 4.01 3.86 3hmcA1 GLY 126 HA3 -0.03 0.04 0.39 -0.51 4.01 3.90 3hmcA1 HIS 127 H -0.24 0.10 0.18 -0.55 8.41 7.90 3hmcA1 HIS 127 HA -0.05 -0.01 0.46 -0.75 4.63 4.28 3hmcA1 HIS 127 HB2 0.05 0.03 0.12 -0.04 3.26 3.42 3hmcA1 HIS 127 HB3 -0.09 0.01 0.08 -0.04 3.20 3.15 3hmcA1 HIS 127 HD2 -0.08 0.01 0.03 -0.04 6.97 6.89 3hmcA1 HIS 127 HE1 -0.11 0.20 0.11 -0.04 7.75 7.91 3hmcA1 HIS 128 H -0.09 0.09 0.22 -0.55 8.41 8.08 3hmcA1 HIS 128 HA 0.10 -0.03 0.35 -0.75 4.63 4.29 3hmcA1 HIS 128 HB2 0.09 0.25 -0.05 -0.04 3.26 3.52 3hmcA1 HIS 128 HB3 0.07 0.01 0.23 -0.04 3.20 3.46 3hmcA1 HIS 128 HD2 0.06 0.02 -0.15 -0.04 6.97 6.86 3hmcA1 HIS 128 HE1 -0.00 0.03 0.02 -0.04 7.75 7.75 3hmcA1 MET 129 H 0.14 -0.00 -0.09 -0.55 8.47 7.97 3hmcA1 MET 129 HA 0.35 0.20 0.82 -0.75 4.52 5.13 3hmcA1 MET 129 HB2 0.06 0.22 -0.09 -0.04 2.15 2.30 3hmcA1 MET 129 HB3 0.04 -0.09 -0.14 -0.04 2.03 1.80 3hmcA1 MET 129 HG2 0.11 0.22 -0.50 -0.04 2.63 2.42 3hmcA1 MET 129 HG3 -0.01 -0.14 -0.38 -0.04 2.56 2.00 3hmcA1 MET 129 HE3 -0.36 -0.05 -0.32 -0.04 2.10 1.34 3hmcA1 TYR 130 H 0.16 0.01 0.09 -0.55 8.29 8.01 3hmcA1 TYR 130 HA -0.09 0.08 0.35 -0.75 4.56 4.15 3hmcA1 TYR 130 HB2 -0.21 0.10 0.10 -0.04 3.06 3.01 3hmcA1 TYR 130 HB3 -0.39 -0.08 0.14 -0.04 2.98 2.60 3hmcA1 TYR 130 HD2 -0.52 0.02 -0.16 -0.04 7.15 6.45 3hmcA1 TYR 130 HE2 -0.22 0.07 -0.11 -0.04 6.85 6.55 3hmcA1 THR 131 H 0.13 0.10 0.01 -0.55 8.28 7.97 3hmcA1 THR 131 HA 0.00 0.07 0.50 -0.75 4.39 4.21 3hmcA1 THR 131 HB 0.09 0.02 0.08 -0.04 4.32 4.47 3hmcA1 THR 131 HG23 0.05 0.03 -0.10 -0.04 1.22 1.15 3hmcA1 PRO 132 HA -0.19 0.10 0.37 -0.51 4.44 4.22 3hmcA1 PRO 132 HB2 -0.54 0.07 -0.08 -0.04 2.28 1.69 3hmcA1 PRO 132 HB3 -0.37 0.05 0.05 -0.04 2.02 1.71 3hmcA1 PRO 132 HG2 0.03 0.17 -0.12 -0.04 2.03 2.08 3hmcA1 PRO 132 HG3 -0.03 0.05 -0.02 -0.04 2.03 2.00 3hmcA1 PRO 132 HD2 0.08 -0.00 -0.56 -0.04 3.68 3.16 3hmcA1 PRO 132 HD3 0.06 0.00 -0.00 -0.04 3.65 3.66 3hmcA1 PHE 133 H 0.02 0.22 -0.54 -0.55 8.34 7.48 3hmcA1 PHE 133 HA -0.03 0.23 0.94 -0.75 4.62 5.01 3hmcA1 PHE 133 HB2 -0.07 0.20 0.02 -0.04 3.15 3.26 3hmcA1 PHE 133 HB3 -0.04 -0.27 0.12 -0.04 3.06 2.83 3hmcA1 PHE 133 HD2 -0.01 0.11 0.10 -0.04 7.28 7.43 3hmcA1 PHE 133 HE2 0.01 0.12 0.06 -0.04 7.38 7.52 3hmcA1 PHE 133 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 3hmcA1 GLY 134 H -0.06 0.30 -0.14 -0.55 8.43 7.98 3hmcA1 GLY 134 HA2 -0.12 0.02 0.38 -0.51 4.01 3.78 3hmcA1 GLY 134 HA3 -0.06 0.07 0.44 -0.51 4.01 3.96 3hmcA1 MET 135 H -0.36 0.61 0.09 -0.55 8.47 8.26 3hmcA1 MET 135 HA -0.18 0.06 0.31 -0.75 4.52 3.95 3hmcA1 MET 135 HB2 -0.85 -0.04 0.04 -0.04 2.15 1.26 3hmcA1 MET 135 HB3 -0.28 0.02 0.03 -0.04 2.03 1.75 3hmcA1 MET 135 HG2 -0.08 0.14 0.02 -0.04 2.63 2.67 3hmcA1 MET 135 HG3 -0.10 -0.03 -0.17 -0.04 2.56 2.22 3hmcA1 MET 135 HE3 -0.07 0.01 -0.08 -0.04 2.10 1.91 3hmcA1 ALA 136 H -0.52 0.06 -0.50 -0.55 8.40 6.89 3hmcA1 ALA 136 HA -0.11 0.11 0.40 -0.75 4.34 3.99 3hmcA1 ALA 136 HB3 0.01 0.00 0.01 -0.04 1.41 1.40 3hmcA1 ASN 137 H -0.13 0.39 -0.38 -0.55 8.53 7.87 3hmcA1 ASN 137 HA -0.02 0.17 0.58 -0.75 4.76 4.73 3hmcA1 ASN 137 HB2 -0.04 0.10 0.07 -0.04 2.88 2.97 3hmcA1 ASN 137 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.79 3hmcA1 ASN 137 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.92 3hmcA1 ASN 137 HD22 -0.04 0.10 0.11 -0.04 7.74 7.87 3hmcA1 VAL 138 H -0.06 0.34 -0.40 -0.55 8.24 7.57 3hmcA1 VAL 138 HA 0.01 0.00 0.50 -0.75 4.13 3.88 3hmcA1 VAL 138 HB -0.02 0.13 0.04 -0.04 2.12 2.23 3hmcA1 VAL 138 HG13 0.04 -0.03 -0.28 -0.04 0.97 0.66 3hmcA1 VAL 138 HG23 -0.03 -0.03 0.01 -0.04 0.95 0.85 3hmcA1 LYS 139 H 0.05 0.10 0.13 -0.55 8.42 8.15 3hmcA1 LYS 139 HA 0.06 0.19 0.82 -0.75 4.32 4.64 3hmcA1 LYS 139 HB2 0.06 -0.06 0.16 -0.04 1.87 1.99 3hmcA1 LYS 139 HB3 0.06 0.03 -0.01 -0.04 1.79 1.83 3hmcA1 LYS 139 HG2 0.03 0.05 -0.07 -0.04 1.46 1.44 3hmcA1 LYS 139 HG3 0.03 0.07 -0.07 -0.04 1.46 1.45 3hmcA1 LYS 139 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 3hmcA1 LYS 139 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3hmcA1 LYS 139 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 3hmcA1 LYS 139 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3hmcA1 SER 140 H 0.10 0.37 0.14 -0.55 8.46 8.52 3hmcA1 SER 140 HA 0.25 0.13 0.54 -0.75 4.49 4.65 3hmcA1 SER 140 HB2 0.06 0.09 0.03 -0.04 3.95 4.09 3hmcA1 SER 140 HB3 0.08 0.01 -0.32 -0.04 3.93 3.66 3hmcA1 ASP 141 H 0.25 0.60 0.35 -0.55 8.40 9.05 3hmcA1 ASP 141 HA 0.21 0.13 0.64 -0.75 4.63 4.85 3hmcA1 ASP 141 HB2 0.68 0.04 0.12 -0.04 2.71 3.51 3hmcA1 ASP 141 HB3 0.63 -0.00 0.09 -0.04 2.70 3.37 3hmcA1 PHE 142 H -0.00 0.24 0.11 -0.55 8.34 8.14 3hmcA1 PHE 142 HA 0.06 0.12 0.50 -0.75 4.62 4.55 3hmcA1 PHE 142 HB2 0.17 -0.08 0.05 -0.04 3.15 3.24 3hmcA1 PHE 142 HB3 -0.11 0.19 -0.23 -0.04 3.06 2.87 3hmcA1 PHE 142 HD2 0.45 0.02 -0.41 -0.04 7.28 7.29 3hmcA1 PHE 142 HE2 0.45 0.02 -0.36 -0.04 7.38 7.45 3hmcA1 PHE 142 HZ 0.50 0.01 -0.30 -0.04 7.32 7.49 3hmcA1 VAL 143 H 0.33 0.12 0.22 -0.55 8.24 8.36 3hmcA1 VAL 143 HA 0.21 0.27 1.03 -0.75 4.13 4.88 3hmcA1 VAL 143 HB 0.19 -0.08 0.14 -0.04 2.12 2.34 3hmcA1 VAL 143 HG13 0.19 0.02 -0.06 -0.04 0.97 1.08 3hmcA1 VAL 143 HG23 0.13 0.02 -0.17 -0.04 0.95 0.90 3hmcA1 TRP 144 H 0.36 0.73 0.41 -0.55 7.97 8.92 3hmcA1 TRP 144 HA 0.22 0.28 0.95 -0.75 4.62 5.31 3hmcA1 TRP 144 HB2 0.45 -0.04 -0.25 -0.04 3.23 3.35 3hmcA1 TRP 144 HB3 0.31 0.01 0.01 -0.04 3.23 3.52 3hmcA1 TRP 144 HD1 0.23 0.19 -0.26 -0.04 7.22 7.34 3hmcA1 TRP 144 HE1 0.22 -0.00 -0.30 -0.04 10.20 10.08 3hmcA1 TRP 144 HE3 0.38 -0.03 -0.29 -0.04 7.59 7.62 3hmcA1 TRP 144 HZ2 0.02 0.01 -0.21 -0.04 7.44 7.22 3hmcA1 TRP 144 HZ3 0.15 -0.01 -0.25 -0.04 7.13 6.98 3hmcA1 TRP 144 HH2 -0.09 0.03 -0.19 -0.04 7.19 6.90 3hmcA1 ILE 145 H 0.39 0.61 0.37 -0.55 8.25 9.07 3hmcA1 ILE 145 HA -0.41 0.19 1.06 -0.75 4.18 4.27 3hmcA1 ILE 145 HB 0.06 0.01 0.03 -0.04 1.89 1.95 3hmcA1 ILE 145 HG12 -0.01 0.04 -0.14 -0.04 1.49 1.33 3hmcA1 ILE 145 HG13 0.12 -0.15 -0.46 -0.04 1.21 0.68 3hmcA1 ILE 145 HG23 -0.06 0.08 0.05 -0.04 0.93 0.96 3hmcA1 ILE 145 HD13 0.03 0.03 -0.17 -0.04 0.88 0.73 3hmcA1 PRO 146 HA 0.29 0.27 0.91 -0.51 4.44 5.41 3hmcA1 PRO 146 HB2 -0.37 0.00 0.00 -0.04 2.28 1.87 3hmcA1 PRO 146 HB3 0.09 -0.00 0.03 -0.04 2.02 2.09 3hmcA1 PRO 146 HG2 -0.75 -0.02 0.11 -0.04 2.03 1.33 3hmcA1 PRO 146 HG3 -0.35 -0.03 0.06 -0.04 2.03 1.67 3hmcA1 PRO 146 HD2 -0.47 0.32 0.35 -0.04 3.68 3.85 3hmcA1 PRO 146 HD3 -1.05 0.08 0.08 -0.04 3.65 2.71 3hmcA1 ARG 147 H 0.35 0.64 0.10 -0.55 8.46 8.99 3hmcA1 ARG 147 HA 0.12 -0.06 0.38 -0.75 4.34 4.03 3hmcA1 ARG 147 HB2 0.15 0.06 -0.13 -0.04 1.90 1.94 3hmcA1 ARG 147 HB3 0.41 0.16 0.01 -0.04 1.80 2.35 3hmcA1 ARG 147 HG2 0.13 -0.16 -0.04 -0.04 1.67 1.55 3hmcA1 ARG 147 HG3 0.07 -0.06 0.11 -0.04 1.67 1.75 3hmcA1 ARG 147 HD2 -0.08 -0.17 -0.13 -0.04 3.22 2.81 3hmcA1 ARG 147 HD3 -0.06 0.30 -0.37 -0.04 3.22 3.05 3hmcA1 TYR 148 H 0.03 0.12 0.08 -0.55 8.29 7.97 3hmcA1 TYR 148 HA 0.17 0.48 0.77 -0.75 4.56 5.22 3hmcA1 TYR 148 HB2 0.10 0.01 0.07 -0.04 3.06 3.20 3hmcA1 TYR 148 HB3 0.07 0.01 0.20 -0.04 2.98 3.21 3hmcA1 TYR 148 HD2 0.08 0.13 -0.38 -0.04 7.15 6.93 3hmcA1 TYR 148 HE2 0.05 0.07 -0.15 -0.04 6.85 6.77 3hmcA1 GLY 149 H 0.25 0.12 -0.26 -0.55 8.43 8.00 3hmcA1 GLY 149 HA2 0.14 0.23 0.78 -0.51 4.01 4.65 3hmcA1 GLY 149 HA3 0.12 -0.01 0.34 -0.51 4.01 3.94 3hmcA1 GLY 150 H 0.33 0.22 -0.23 -0.55 8.43 8.21 3hmcA1 GLY 150 HA2 0.24 0.03 0.30 -0.51 4.01 4.08 3hmcA1 GLY 150 HA3 0.15 0.16 0.65 -0.51 4.01 4.46 3hmcA1 ASN 151 H 0.17 0.02 -0.52 -0.55 8.53 7.65 3hmcA1 ASN 151 HA -0.00 0.16 0.82 -0.75 4.76 4.98 3hmcA1 ASN 151 HB2 -0.08 0.06 0.01 -0.04 2.88 2.83 3hmcA1 ASN 151 HB3 -0.00 0.01 -0.03 -0.04 2.79 2.73 3hmcA1 ASN 151 HD21 -0.05 -0.10 -0.08 -0.04 7.03 6.76 3hmcA1 ASN 151 HD22 -0.09 0.12 -0.12 -0.04 7.74 7.60 3hmcA1 LYS 152 H -0.36 0.09 0.08 -0.55 8.42 7.67 3hmcA1 LYS 152 HA -1.82 0.08 0.35 -0.75 4.32 2.18 3hmcA1 LYS 152 HB2 -0.80 0.05 0.07 -0.04 1.87 1.15 3hmcA1 LYS 152 HB3 -0.83 -0.03 0.07 -0.04 1.79 0.96 3hmcA1 LYS 152 HG2 -0.30 -0.11 0.03 -0.04 1.46 1.04 3hmcA1 LYS 152 HG3 -0.33 0.22 -0.23 -0.04 1.46 1.09 3hmcA1 LYS 152 HD2 -0.23 0.04 -0.03 -0.04 1.69 1.42 3hmcA1 LYS 152 HD3 -0.23 -0.02 0.00 -0.04 1.68 1.39 3hmcA1 LYS 152 HE2 -0.15 0.03 -0.07 -0.04 2.99 2.76 3hmcA1 LYS 152 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.80 3hmcA1 PRO 153 HA -0.17 0.01 0.38 -0.51 4.44 4.15 3hmcA1 PRO 153 HB2 -0.15 0.18 -0.01 -0.04 2.28 2.25 3hmcA1 PRO 153 HB3 -0.07 -0.03 0.01 -0.04 2.02 1.88 3hmcA1 PRO 153 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.02 3hmcA1 PRO 153 HG3 -0.00 0.05 -0.27 -0.04 2.03 1.77 3hmcA1 PRO 153 HD2 -0.69 0.11 0.10 -0.04 3.68 3.17 3hmcA1 PRO 153 HD3 -2.13 0.12 0.11 -0.04 3.65 1.70 3hmcA1 ALA 154 H -0.32 0.07 0.14 -0.55 8.40 7.75 3hmcA1 ALA 154 HA -0.37 0.17 0.42 -0.75 4.34 3.80 3hmcA1 ALA 154 HB3 -0.69 -0.02 0.11 -0.04 1.41 0.77 3hmcA1 TYR 155 H -0.29 0.09 -0.49 -0.55 8.29 7.06 3hmcA1 TYR 155 HA -0.17 0.22 0.81 -0.75 4.56 4.66 3hmcA1 TYR 155 HB2 -0.52 -0.00 -0.12 -0.04 3.06 2.37 3hmcA1 TYR 155 HB3 -0.40 0.06 0.03 -0.04 2.98 2.62 3hmcA1 TYR 155 HD2 -0.38 0.07 -0.06 -0.04 7.15 6.74 3hmcA1 TYR 155 HE2 -0.12 -0.02 -0.02 -0.04 6.85 6.65 3hmcA1 PRO 156 HA -0.00 0.09 0.45 -0.51 4.44 4.47 3hmcA1 PRO 156 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 3hmcA1 PRO 156 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 3hmcA1 PRO 156 HG2 0.11 0.01 0.07 -0.04 2.03 2.18 3hmcA1 PRO 156 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 3hmcA1 PRO 156 HD2 0.14 0.03 0.19 -0.04 3.68 3.99 3hmcA1 PRO 156 HD3 0.05 0.15 0.14 -0.04 3.65 3.95 3hmcA1 CYS 157 H 0.04 0.34 0.20 -0.55 8.50 8.54 3hmcA1 CYS 157 HA 0.14 0.05 0.51 -0.75 4.58 4.53 3hmcA1 CYS 157 HB2 0.22 -0.03 -0.09 -0.04 2.97 3.04 3hmcA1 CYS 157 HB3 0.12 0.10 -0.32 -0.04 2.97 2.83 3hmcA1 ASP 158 H 0.24 0.61 0.37 -0.55 8.40 9.08 3hmcA1 ASP 158 HA 0.11 0.04 0.88 -0.75 4.63 4.91 3hmcA1 ASP 158 HB2 0.32 0.08 0.17 -0.04 2.71 3.23 3hmcA1 ASP 158 HB3 0.14 -0.01 0.13 -0.04 2.70 2.91 3hmcA1 ILE 159 H 0.29 0.43 0.36 -0.55 8.25 8.78 3hmcA1 ILE 159 HA 0.10 0.32 1.03 -0.75 4.18 4.88 3hmcA1 ILE 159 HB -0.08 -0.11 0.05 -0.04 1.89 1.71 3hmcA1 ILE 159 HG12 -0.37 0.11 -0.25 -0.04 1.49 0.93 3hmcA1 ILE 159 HG13 0.07 -0.10 -0.30 -0.04 1.21 0.83 3hmcA1 ILE 159 HG23 -0.41 0.01 -0.27 -0.04 0.93 0.21 3hmcA1 ILE 159 HD13 -0.69 0.00 -0.24 -0.04 0.88 -0.09 3hmcA1 TRP 160 H 0.38 0.81 0.30 -0.55 7.97 8.92 3hmcA1 TRP 160 HA 0.25 0.31 0.99 -0.75 4.62 5.41 3hmcA1 TRP 160 HB2 0.14 0.02 -0.05 -0.04 3.23 3.30 3hmcA1 TRP 160 HB3 0.17 -0.01 0.12 -0.04 3.23 3.48 3hmcA1 TRP 160 HD1 0.18 0.12 -0.06 -0.04 7.22 7.42 3hmcA1 TRP 160 HE1 0.17 0.27 0.04 -0.04 10.20 10.63 3hmcA1 TRP 160 HE3 0.07 -0.01 -0.09 -0.04 7.59 7.52 3hmcA1 TRP 160 HZ2 0.11 -0.00 -0.35 -0.04 7.44 7.15 3hmcA1 TRP 160 HZ3 -0.02 0.02 -0.08 -0.04 7.13 7.00 3hmcA1 TRP 160 HH2 0.01 0.13 -0.24 -0.04 7.19 7.05 3hmcA1 GLN 161 H 0.58 0.53 0.09 -0.55 8.47 9.13 3hmcA1 GLN 161 HA 0.18 0.21 0.75 -0.75 4.36 4.74 3hmcA1 GLN 161 HB2 0.61 -0.02 -0.11 -0.04 2.15 2.59 3hmcA1 GLN 161 HB3 0.37 -0.13 0.10 -0.04 2.02 2.32 3hmcA1 GLN 161 HG2 0.20 0.00 -0.12 -0.04 2.40 2.45 3hmcA1 GLN 161 HG3 0.26 0.06 -0.12 -0.04 2.39 2.55 3hmcA1 GLN 161 HE21 -0.16 -0.03 -0.11 -0.04 6.97 6.63 3hmcA1 GLN 161 HE22 0.24 0.03 -0.14 -0.04 7.69 7.79 3hmcA1 TYR 162 H -0.49 0.39 0.27 -0.55 8.29 7.91 3hmcA1 TYR 162 HA -0.28 0.32 0.70 -0.75 4.56 4.55 3hmcA1 TYR 162 HB2 -0.95 -0.02 0.10 -0.04 3.06 2.15 3hmcA1 TYR 162 HB3 -2.39 -0.01 -0.04 -0.04 2.98 0.51 3hmcA1 TYR 162 HD2 -0.38 -0.00 -0.14 -0.04 7.15 6.58 3hmcA1 TYR 162 HE2 -0.12 0.04 -0.23 -0.04 6.85 6.50 3hmcA1 THR 163 H -0.43 0.33 0.04 -0.55 8.28 7.67 3hmcA1 THR 163 HA -0.47 0.11 0.54 -0.75 4.39 3.82 3hmcA1 THR 163 HB -0.07 0.23 -0.13 -0.04 4.32 4.31 3hmcA1 THR 163 HG23 -0.51 0.01 -0.05 -0.04 1.22 0.63 3hmcA1 GLU 164 H -0.66 0.21 0.16 -0.55 8.60 7.76 3hmcA1 GLU 164 HA -0.32 0.15 0.80 -0.75 4.29 4.17 3hmcA1 GLU 164 HB2 -0.19 0.03 0.11 -0.04 2.09 1.99 3hmcA1 GLU 164 HB3 -0.63 -0.03 -0.05 -0.04 1.99 1.25 3hmcA1 GLU 164 HG2 -0.43 -0.03 -0.01 -0.04 2.34 1.82 3hmcA1 GLU 164 HG3 -0.18 0.07 -0.22 -0.04 2.34 1.97 3hmcA1 THR 165 H -0.26 -0.02 0.01 -0.55 8.28 7.45 3hmcA1 THR 165 HA -0.13 0.25 0.91 -0.75 4.39 4.68 3hmcA1 THR 165 HB -0.08 0.05 0.20 -0.04 4.32 4.45 3hmcA1 THR 165 HG23 -0.09 -0.02 -0.13 -0.04 1.22 0.94 3hmcA1 GLY 166 H -0.19 0.36 -0.05 -0.55 8.43 8.00 3hmcA1 GLY 166 HA2 -0.12 0.10 0.54 -0.51 4.01 4.02 3hmcA1 GLY 166 HA3 -0.19 0.04 0.25 -0.51 4.01 3.59 3hmcA1 ASN 167 H -0.16 0.24 0.08 -0.55 8.53 8.14 3hmcA1 ASN 167 HA -0.13 0.36 0.59 -0.75 4.76 4.83 3hmcA1 ASN 167 HB2 -0.09 0.05 -0.28 -0.04 2.88 2.52 3hmcA1 ASN 167 HB3 -0.10 -0.02 0.01 -0.04 2.79 2.65 3hmcA1 ASN 167 HD21 -0.07 -0.06 -0.10 -0.04 7.03 6.76 3hmcA1 ASN 167 HD22 -0.07 0.04 -0.14 -0.04 7.74 7.53 3hmcA1 VAL 168 H -0.16 0.49 0.09 -0.55 8.24 8.11 3hmcA1 VAL 168 HA -0.24 0.27 0.92 -0.75 4.13 4.32 3hmcA1 VAL 168 HB -0.16 -0.05 -0.06 -0.04 2.12 1.81 3hmcA1 VAL 168 HG13 -0.08 0.06 -0.13 -0.04 0.97 0.79 3hmcA1 VAL 168 HG23 -0.31 -0.00 -0.26 -0.04 0.95 0.33 3hmcA1 PRO 169 HA -0.11 -0.05 0.42 -0.51 4.44 4.18 3hmcA1 PRO 169 HB2 -0.06 0.12 -0.00 -0.04 2.28 2.30 3hmcA1 PRO 169 HB3 -0.05 0.00 0.03 -0.04 2.02 1.97 3hmcA1 PRO 169 HG2 -0.45 0.10 0.06 -0.04 2.03 1.70 3hmcA1 PRO 169 HG3 -0.19 0.01 0.04 -0.04 2.03 1.86 3hmcA1 PRO 169 HD2 -0.79 0.17 0.19 -0.04 3.68 3.21 3hmcA1 PRO 169 HD3 -0.33 0.21 0.18 -0.04 3.65 3.66 3hmcA1 GLY 170 H -0.09 0.12 0.16 -0.55 8.43 8.07 3hmcA1 GLY 170 HA2 -0.12 -0.03 0.40 -0.51 4.01 3.75 3hmcA1 GLY 170 HA3 -0.14 0.19 0.55 -0.51 4.01 4.10 3hmcA1 ILE 171 H -0.16 0.43 -0.33 -0.55 8.25 7.64 3hmcA1 ILE 171 HA -0.25 0.20 0.93 -0.75 4.18 4.31 3hmcA1 ILE 171 HB -0.18 0.04 -0.09 -0.04 1.89 1.63 3hmcA1 ILE 171 HG12 -0.49 -0.02 -0.21 -0.04 1.49 0.73 3hmcA1 ILE 171 HG13 -0.31 -0.01 -0.44 -0.04 1.21 0.41 3hmcA1 ILE 171 HG23 -0.17 0.01 -0.29 -0.04 0.93 0.44 3hmcA1 ILE 171 HD13 -0.20 -0.01 -0.20 -0.04 0.88 0.43 3hmcA1 GLY 172 H -0.13 0.32 0.17 -0.55 8.43 8.24 3hmcA1 GLY 172 HA2 -0.09 -0.05 0.28 -0.51 4.01 3.65 3hmcA1 GLY 172 HA3 -0.07 0.15 0.63 -0.51 4.01 4.21 3hmcA1 LYS 173 H -0.06 0.08 0.16 -0.55 8.42 8.04 3hmcA1 LYS 173 HA -0.09 0.33 0.50 -0.75 4.32 4.31 3hmcA1 LYS 173 HB2 -0.06 -0.06 0.13 -0.04 1.87 1.84 3hmcA1 LYS 173 HB3 -0.05 -0.02 0.12 -0.04 1.79 1.80 3hmcA1 LYS 173 HG2 -0.08 0.00 -0.18 -0.04 1.46 1.17 3hmcA1 LYS 173 HG3 -0.09 0.04 0.05 -0.04 1.46 1.42 3hmcA1 LYS 173 HD2 -0.08 0.00 0.05 -0.04 1.69 1.62 3hmcA1 LYS 173 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 3hmcA1 LYS 173 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 3hmcA1 LYS 173 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 3hmcA1 CYS 174 H -0.12 0.50 0.10 -0.55 8.50 8.43 3hmcA1 CYS 174 HA -0.06 0.07 0.48 -0.75 4.58 4.31 3hmcA1 CYS 174 HB2 -0.07 0.01 -0.01 -0.04 2.97 2.86 3hmcA1 CYS 174 HB3 -0.09 0.17 -0.38 -0.04 2.97 2.63 3hmcA1 ASP 175 H -0.05 0.24 0.17 -0.55 8.40 8.21 3hmcA1 ASP 175 HA -0.19 0.17 0.78 -0.75 4.63 4.63 3hmcA1 ASP 175 HB2 0.03 0.02 0.21 -0.04 2.71 2.93 3hmcA1 ASP 175 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 3hmcA1 LEU 176 H -0.37 0.36 0.31 -0.55 8.37 8.13 3hmcA1 LEU 176 HA -0.17 0.31 1.01 -0.75 4.35 4.75 3hmcA1 LEU 176 HB2 -0.82 -0.10 0.07 -0.04 1.64 0.75 3hmcA1 LEU 176 HB3 -0.34 0.07 0.04 -0.04 1.64 1.37 3hmcA1 LEU 176 HG -0.27 -0.03 -0.32 -0.04 1.64 0.98 3hmcA1 LEU 176 HD13 -0.25 0.00 -0.07 -0.04 0.93 0.58 3hmcA1 LEU 176 HD23 -0.21 0.06 -0.22 -0.04 0.89 0.48 3hmcA1 ASN 177 H -0.05 0.51 0.37 -0.55 8.53 8.82 3hmcA1 ASN 177 HA -0.02 0.22 1.18 -0.75 4.76 5.40 3hmcA1 ASN 177 HB2 -0.03 0.02 -0.08 -0.04 2.88 2.76 3hmcA1 ASN 177 HB3 0.03 -0.05 -0.15 -0.04 2.79 2.58 3hmcA1 ASN 177 HD21 0.29 -0.10 -0.30 -0.04 7.03 6.88 3hmcA1 ASN 177 HD22 0.06 0.39 -0.27 -0.04 7.74 7.87 3hmcA1 SER 178 H 0.22 0.54 0.39 -0.55 8.46 9.06 3hmcA1 SER 178 HA 0.12 0.18 0.93 -0.75 4.49 4.97 3hmcA1 SER 178 HB2 0.12 0.06 0.07 -0.04 3.95 4.15 3hmcA1 SER 178 HB3 0.08 0.03 -0.07 -0.04 3.93 3.93 3hmcA1 LEU 179 H 0.09 0.19 0.17 -0.55 8.37 8.27 3hmcA1 LEU 179 HA 0.09 0.29 1.02 -0.75 4.35 4.99 3hmcA1 LEU 179 HB2 0.07 -0.04 0.19 -0.04 1.64 1.82 3hmcA1 LEU 179 HB3 0.08 0.12 0.10 -0.04 1.64 1.89 3hmcA1 LEU 179 HG -0.01 -0.06 -0.04 -0.04 1.64 1.48 3hmcA1 LEU 179 HD13 0.08 0.05 -0.12 -0.04 0.93 0.90 3hmcA1 LEU 179 HD23 -0.20 0.01 -0.15 -0.04 0.89 0.51 3hmcA1 ILE 180 H 0.14 0.36 0.12 -0.55 8.25 8.32 3hmcA1 ILE 180 HA 0.09 0.21 0.87 -0.75 4.18 4.59 3hmcA1 ILE 180 HB 0.06 0.00 0.18 -0.04 1.89 2.08 3hmcA1 ILE 180 HG12 0.24 -0.07 -0.25 -0.04 1.49 1.36 3hmcA1 ILE 180 HG13 0.09 0.20 -0.22 -0.04 1.21 1.24 3hmcA1 ILE 180 HG23 0.28 -0.01 -0.31 -0.04 0.93 0.84 3hmcA1 ILE 180 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 3hmcA1 GLY 181 H 0.07 0.09 0.11 -0.55 8.43 8.16 3hmcA1 GLY 181 HA2 0.03 0.26 0.93 -0.51 4.01 4.73 3hmcA1 GLY 181 HA3 0.05 -0.12 0.49 -0.51 4.01 3.91 3hmcA1 ASN 182 H -0.03 0.13 0.13 -0.55 8.53 8.21 3hmcA1 ASN 182 HA -0.03 0.28 0.90 -0.75 4.76 5.15 3hmcA1 ASN 182 HB2 -0.06 0.02 0.17 -0.04 2.88 2.97 3hmcA1 ASN 182 HB3 -0.03 0.02 0.01 -0.04 2.79 2.74 3hmcA1 ASN 182 HD21 -0.07 0.04 0.01 -0.04 7.03 6.97 3hmcA1 ASN 182 HD22 -0.04 0.00 0.02 -0.04 7.74 7.68 3hmcA1 LYS 183 H -0.07 0.06 -0.16 -0.55 8.42 7.70 3hmcA1 LYS 183 HA -0.40 0.17 0.88 -0.75 4.32 4.21 3hmcA1 LYS 183 HB2 -0.06 -0.06 0.08 -0.04 1.87 1.79 3hmcA1 LYS 183 HB3 -0.72 0.08 -0.05 -0.04 1.79 1.06 3hmcA1 LYS 183 HG2 -0.39 -0.15 -0.06 -0.04 1.46 0.81 3hmcA1 LYS 183 HG3 -0.86 0.02 -0.04 -0.04 1.46 0.53 3hmcA1 LYS 183 HD2 -2.92 0.01 -0.02 -0.04 1.69 -1.28 3hmcA1 LYS 183 HD3 -0.86 0.08 -0.14 -0.04 1.68 0.72 3hmcA1 LYS 183 HE2 -1.17 0.07 0.00 -0.04 2.99 1.85 3hmcA1 LYS 183 HE3 -0.78 -0.01 0.02 -0.04 2.99 2.18 3hmcA1 SER 184 H -0.01 0.15 0.09 -0.55 8.46 8.15 3hmcA1 SER 184 HA 0.08 0.19 0.50 -0.75 4.49 4.51 3hmcA1 SER 184 HB2 0.06 -0.03 0.13 -0.04 3.95 4.07 3hmcA1 SER 184 HB3 0.04 0.13 0.06 -0.04 3.93 4.12 3hmcA1 LEU 185 H 0.09 0.21 0.15 -0.55 8.37 8.27 3hmcA1 LEU 185 HA 0.16 0.12 0.35 -0.75 4.35 4.22 3hmcA1 LEU 185 HB2 0.06 0.04 0.11 -0.04 1.64 1.81 3hmcA1 LEU 185 HB3 0.06 -0.02 0.12 -0.04 1.64 1.75 3hmcA1 LEU 185 HG 0.04 0.01 -0.24 -0.04 1.64 1.40 3hmcA1 LEU 185 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 3hmcA1 LEU 185 HD23 0.07 0.03 -0.04 -0.04 0.89 0.91 3hmcA1 SER 186 H 0.07 0.09 -0.15 -0.55 8.46 7.92 3hmcA1 SER 186 HA 0.01 0.10 0.35 -0.75 4.49 4.19 3hmcA1 SER 186 HB2 0.01 0.07 0.01 -0.04 3.95 4.00 3hmcA1 SER 186 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 3hmcA1 TRP 187 H 0.18 0.14 -0.54 -0.55 7.97 7.20 3hmcA1 TRP 187 HA -0.16 0.09 0.37 -0.75 4.62 4.16 3hmcA1 TRP 187 HB2 -0.17 -0.16 0.09 -0.04 3.23 2.94 3hmcA1 TRP 187 HB3 -0.45 0.15 -0.04 -0.04 3.23 2.85 3hmcA1 TRP 187 HD1 -0.10 -0.02 0.03 -0.04 7.22 7.08 3hmcA1 TRP 187 HE1 -0.06 0.02 0.01 -0.04 10.20 10.13 3hmcA1 TRP 187 HE3 -2.16 0.02 -0.39 -0.04 7.59 5.03 3hmcA1 TRP 187 HZ2 0.04 0.03 0.01 -0.04 7.44 7.47 3hmcA1 TRP 187 HZ3 -1.03 -0.07 -0.23 -0.04 7.13 5.76 3hmcA1 TRP 187 HH2 0.30 -0.10 -0.14 -0.04 7.19 7.20 3hmcA1 PHE 188 H 0.10 0.27 -0.34 -0.55 8.34 7.81 3hmcA1 PHE 188 HA -0.41 0.13 0.53 -0.75 4.62 4.12 3hmcA1 PHE 188 HB2 -0.61 0.09 0.03 -0.04 3.15 2.63 3hmcA1 PHE 188 HB3 -1.68 -0.03 -0.16 -0.04 3.06 1.14 3hmcA1 PHE 188 HD2 -0.17 0.07 -0.17 -0.04 7.28 6.97 3hmcA1 PHE 188 HE2 -0.77 0.01 -0.24 -0.04 7.38 6.34 3hmcA1 PHE 188 HZ -0.44 -0.09 -0.20 -0.04 7.32 6.55 3hmcA1 THR 189 H -0.14 0.41 0.03 -0.55 8.28 8.03 3hmcA1 THR 189 HA -0.06 0.10 0.48 -0.75 4.39 4.15 3hmcA1 THR 189 HB 0.04 0.06 0.07 -0.04 4.32 4.45 3hmcA1 THR 189 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 3hmcA1 GLU 190 H -0.13 0.41 -0.31 -0.55 8.60 8.03 3hmcA1 GLU 190 HA -0.11 0.05 0.15 -0.75 4.29 3.63 3hmcA1 GLU 190 HB2 -0.09 0.19 -0.04 -0.04 2.09 2.11 3hmcA1 GLU 190 HB3 -0.10 -0.07 0.05 -0.04 1.99 1.82 3hmcA1 GLU 190 HG2 -0.28 0.03 -0.11 -0.04 2.34 1.94 3hmcA1 GLU 190 HG3 -0.22 0.11 -0.41 -0.04 2.34 1.78