============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 29 0.900 -14.071 13.968 34.128 -99.200 -91.000 TYR 33 0.840 -18.653 3.724 46.551 -99.200 -91.000 TYR 36 0.840 -13.632 1.802 43.641 -99.200 -91.000 PHE 39 1.000 -9.603 2.172 37.603 -99.200 -91.000 TRP 42 1.040 -10.314 -2.363 31.678 -99.200 -91.000 TRP6 42 1.020 -8.474 -0.962 32.161 -99.200 -91.000 TRP 52 1.040 -1.385 -5.107 34.493 -99.200 -91.000 TRP6 52 1.020 -2.355 -2.963 34.469 -99.200 -91.000 PHE 55 1.000 -4.187 0.776 29.981 -99.200 -91.000 PHE 59 1.000 -4.316 3.327 25.837 -99.200 -91.000 HIS 62 0.900 2.246 9.136 25.283 -99.200 -91.000 TYR 83 0.840 3.410 -6.959 20.220 -99.200 -91.000 TYR 84 0.840 14.411 -5.832 22.115 -99.200 -91.000 PHE 111 1.000 15.968 1.616 7.149 -99.200 -91.000 TRP 131 1.040 10.541 -5.294 17.482 -99.200 -91.000 TRP6 131 1.020 12.215 -3.875 18.367 -99.200 -91.000 HIS 132 0.900 8.920 -5.623 9.311 -99.200 -91.000 TYR 138 0.840 -2.006 -11.833 12.741 -99.200 -91.000 TYR 139 0.840 5.193 -6.863 16.083 -99.200 -91.000 PHE 142 1.000 5.603 -11.176 21.533 -99.200 -91.000 HIS 145 0.900 0.537 -17.278 12.069 -99.200 -91.000 TRP 149 1.040 14.919 -16.142 16.162 -99.200 -91.000 TRP6 149 1.020 14.882 -14.500 17.862 -99.200 -91.000 TYR 163 0.840 21.555 0.913 8.083 -99.200 -91.000 TYR 173 0.840 -0.347 -4.954 16.810 -99.200 -91.000 PHE 184 1.000 -9.049 2.979 28.387 -99.200 -91.000 HIS 191 0.900 -7.693 4.939 15.676 -99.200 -91.000 TRP 193 1.040 -7.149 -0.492 13.128 -99.200 -91.000 TRP6 193 1.020 -5.943 -2.144 11.926 -99.200 -91.000 HIS 197 0.900 4.494 -0.201 14.389 -99.200 -91.000 HIS 199 0.900 8.419 -1.872 17.094 -99.200 -91.000 TYR 215 0.840 5.864 5.642 13.448 -99.200 -91.000 PHE 216 1.000 6.824 2.145 6.234 -99.200 -91.000 TRP 221 1.040 -4.940 2.803 11.031 -99.200 -91.000 TRP6 221 1.020 -7.183 3.330 11.522 -99.200 -91.000 TYR 247 0.840 15.285 0.066 -4.330 -99.200 -91.000 TYR 250 0.840 15.718 7.818 9.811 -99.200 -91.000 PHE 252 1.000 18.529 4.036 12.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hj8A1 ARG 24 HA -0.01 -0.06 0.17 -0.75 4.34 3.68 3hj8A1 ALA 25 H -0.01 0.08 0.08 -0.55 8.40 8.00 3hj8A1 ALA 25 HA -0.01 0.06 0.38 -0.75 4.34 4.03 3hj8A1 ALA 25 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 3hj8A1 THR 26 H -0.01 0.22 0.23 -0.55 8.28 8.17 3hj8A1 THR 26 HA -0.01 0.15 0.86 -0.75 4.39 4.64 3hj8A1 THR 26 HB -0.01 -0.01 0.02 -0.04 4.32 4.29 3hj8A1 THR 26 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 3hj8A1 ALA 27 H -0.01 0.28 0.22 -0.55 8.40 8.35 3hj8A1 ALA 27 HA -0.01 0.16 0.61 -0.75 4.34 4.34 3hj8A1 ALA 27 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 3hj8A1 ASP 28 H -0.00 0.20 0.04 -0.55 8.40 8.09 3hj8A1 ASP 28 HA -0.01 0.22 0.95 -0.75 4.63 5.05 3hj8A1 ASP 28 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.78 3hj8A1 ASP 28 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 3hj8A1 THR 29 H -0.01 0.35 -0.22 -0.55 8.28 7.86 3hj8A1 THR 29 HA -0.00 0.11 0.81 -0.75 4.39 4.55 3hj8A1 THR 29 HB -0.01 0.02 0.05 -0.04 4.32 4.34 3hj8A1 THR 29 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.14 3hj8A1 SER 30 H -0.00 0.14 0.14 -0.55 8.46 8.19 3hj8A1 SER 30 HA -0.00 0.20 0.50 -0.75 4.49 4.43 3hj8A1 SER 30 HB2 -0.00 0.05 0.15 -0.04 3.95 4.10 3hj8A1 SER 30 HB3 -0.00 0.12 0.14 -0.04 3.93 4.15 3hj8A1 PRO 31 HA -0.01 0.09 0.51 -0.51 4.44 4.53 3hj8A1 PRO 31 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 3hj8A1 PRO 31 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 3hj8A1 PRO 31 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 3hj8A1 PRO 31 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 3hj8A1 PRO 31 HD2 -0.00 0.08 0.27 -0.04 3.68 3.99 3hj8A1 PRO 31 HD3 -0.00 0.24 0.20 -0.04 3.65 4.05 3hj8A1 GLU 32 H -0.00 0.12 -0.23 -0.55 8.60 7.94 3hj8A1 GLU 32 HA -0.00 0.10 0.38 -0.75 4.29 4.01 3hj8A1 GLU 32 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 3hj8A1 GLU 32 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.94 3hj8A1 GLU 32 HG2 0.00 0.01 0.05 -0.04 2.34 2.35 3hj8A1 GLU 32 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 3hj8A1 ARG 33 H -0.00 0.12 -0.22 -0.55 8.46 7.81 3hj8A1 ARG 33 HA -0.00 0.10 0.49 -0.75 4.34 4.18 3hj8A1 ARG 33 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.96 3hj8A1 ARG 33 HB3 -0.00 0.07 0.14 -0.04 1.80 1.97 3hj8A1 ARG 33 HG2 -0.00 0.00 -0.15 -0.04 1.67 1.48 3hj8A1 ARG 33 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 3hj8A1 ARG 33 HD2 -0.00 0.03 0.04 -0.04 3.22 3.24 3hj8A1 ARG 33 HD3 -0.00 -0.07 0.07 -0.04 3.22 3.17 3hj8A1 LEU 34 H -0.00 0.46 -0.10 -0.55 8.37 8.18 3hj8A1 LEU 34 HA -0.01 0.03 0.33 -0.75 4.35 3.94 3hj8A1 LEU 34 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 3hj8A1 LEU 34 HB3 -0.01 0.06 0.10 -0.04 1.64 1.76 3hj8A1 LEU 34 HG -0.01 -0.01 -0.20 -0.04 1.64 1.39 3hj8A1 LEU 34 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3hj8A1 LEU 34 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3hj8A1 ALA 35 H -0.00 0.62 -0.16 -0.55 8.40 8.30 3hj8A1 ALA 35 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 3hj8A1 ALA 35 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 3hj8A1 ALA 36 H -0.00 0.41 -0.27 -0.55 8.40 7.99 3hj8A1 ALA 36 HA 0.00 0.03 0.53 -0.75 4.34 4.14 3hj8A1 ALA 36 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 3hj8A1 ILE 37 H 0.00 0.60 0.00 -0.55 8.25 8.31 3hj8A1 ILE 37 HA 0.00 0.02 0.46 -0.75 4.18 3.91 3hj8A1 ILE 37 HB -0.00 0.07 0.16 -0.04 1.89 2.08 3hj8A1 ILE 37 HG12 0.00 -0.01 0.01 -0.04 1.49 1.46 3hj8A1 ILE 37 HG13 0.00 0.06 0.04 -0.04 1.21 1.27 3hj8A1 ILE 37 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3hj8A1 ILE 37 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.69 3hj8A1 ALA 38 H -0.00 0.87 -0.01 -0.55 8.40 8.72 3hj8A1 ALA 38 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 3hj8A1 ALA 38 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 3hj8A1 LYS 39 H 0.00 0.63 -0.11 -0.55 8.42 8.39 3hj8A1 LYS 39 HA 0.01 -0.04 0.44 -0.75 4.32 3.97 3hj8A1 LYS 39 HB2 0.00 0.12 0.20 -0.04 1.87 2.15 3hj8A1 LYS 39 HB3 0.00 0.12 0.20 -0.04 1.79 2.07 3hj8A1 LYS 39 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.32 3hj8A1 LYS 39 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 3hj8A1 LYS 39 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 3hj8A1 LYS 39 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3hj8A1 LYS 39 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3hj8A1 LYS 39 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3hj8A1 ASP 40 H 0.01 0.55 -0.16 -0.55 8.40 8.24 3hj8A1 ASP 40 HA 0.01 0.01 0.50 -0.75 4.63 4.40 3hj8A1 ASP 40 HB2 0.01 0.09 0.19 -0.04 2.71 2.96 3hj8A1 ASP 40 HB3 0.01 -0.04 0.02 -0.04 2.70 2.66 3hj8A1 ALA 41 H 0.01 0.75 0.02 -0.55 8.40 8.63 3hj8A1 ALA 41 HA 0.02 0.03 0.47 -0.75 4.34 4.11 3hj8A1 ALA 41 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 3hj8A1 LEU 42 H 0.02 0.74 -0.01 -0.55 8.37 8.57 3hj8A1 LEU 42 HA 0.04 0.03 0.44 -0.75 4.35 4.10 3hj8A1 LEU 42 HB2 0.02 0.14 0.13 -0.04 1.64 1.89 3hj8A1 LEU 42 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 3hj8A1 LEU 42 HG 0.02 0.01 0.05 -0.04 1.64 1.68 3hj8A1 LEU 42 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3hj8A1 LEU 42 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.88 3hj8A1 GLY 43 H 0.01 0.56 -0.05 -0.55 8.43 8.41 3hj8A1 GLY 43 HA2 0.01 -0.02 0.46 -0.51 4.01 3.95 3hj8A1 GLY 43 HA3 0.01 0.14 0.34 -0.51 4.01 3.99 3hj8A1 ALA 44 H 0.02 0.48 -0.33 -0.55 8.40 8.02 3hj8A1 ALA 44 HA 0.02 -0.00 0.37 -0.75 4.34 3.96 3hj8A1 ALA 44 HB3 0.02 0.05 0.13 -0.04 1.41 1.58 3hj8A1 LEU 45 H 0.03 0.49 -0.08 -0.55 8.37 8.26 3hj8A1 LEU 45 HA 0.01 0.03 0.49 -0.75 4.35 4.12 3hj8A1 LEU 45 HB2 0.04 0.13 0.24 -0.04 1.64 2.01 3hj8A1 LEU 45 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 3hj8A1 LEU 45 HG 0.05 -0.04 0.03 -0.04 1.64 1.64 3hj8A1 LEU 45 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 3hj8A1 LEU 45 HD23 0.08 0.06 -0.01 -0.04 0.89 0.98 3hj8A1 ASN 46 H 0.02 0.63 -0.14 -0.55 8.53 8.49 3hj8A1 ASN 46 HA -0.00 -0.03 0.38 -0.75 4.76 4.36 3hj8A1 ASN 46 HB2 0.01 0.13 0.21 -0.04 2.88 3.18 3hj8A1 ASN 46 HB3 -0.00 -0.06 0.06 -0.04 2.79 2.74 3hj8A1 ASN 46 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 3hj8A1 ASN 46 HD22 -0.02 -0.04 0.05 -0.04 7.74 7.70 3hj8A1 ASP 47 H 0.01 0.66 -0.15 -0.55 8.40 8.37 3hj8A1 ASP 47 HA -0.00 -0.02 0.53 -0.75 4.63 4.38 3hj8A1 ASP 47 HB2 0.01 0.16 0.18 -0.04 2.71 3.02 3hj8A1 ASP 47 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 3hj8A1 VAL 48 H 0.02 0.59 -0.04 -0.55 8.24 8.26 3hj8A1 VAL 48 HA 0.11 0.00 0.52 -0.75 4.13 4.01 3hj8A1 VAL 48 HB -0.00 0.17 0.17 -0.04 2.12 2.42 3hj8A1 VAL 48 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 3hj8A1 VAL 48 HG23 0.03 0.07 0.09 -0.04 0.95 1.10 3hj8A1 ILE 49 H 0.00 0.44 -0.34 -0.55 8.25 7.80 3hj8A1 ILE 49 HA -0.01 -0.00 0.49 -0.75 4.18 3.91 3hj8A1 ILE 49 HB -0.03 0.20 0.22 -0.04 1.89 2.24 3hj8A1 ILE 49 HG12 -0.05 -0.07 0.00 -0.04 1.49 1.33 3hj8A1 ILE 49 HG13 -0.04 0.16 -0.00 -0.04 1.21 1.29 3hj8A1 ILE 49 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.71 3hj8A1 ILE 49 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 3hj8A1 LEU 50 H -0.01 0.53 0.06 -0.55 8.37 8.40 3hj8A1 LEU 50 HA -0.02 -0.00 0.45 -0.75 4.35 4.03 3hj8A1 LEU 50 HB2 -0.01 0.11 0.18 -0.04 1.64 1.88 3hj8A1 LEU 50 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 3hj8A1 LEU 50 HG -0.02 0.20 0.12 -0.04 1.64 1.90 3hj8A1 LEU 50 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3hj8A1 LEU 50 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 3hj8A1 LYS 51 H 0.00 0.49 -0.29 -0.55 8.42 8.07 3hj8A1 LYS 51 HA -0.09 0.01 0.45 -0.75 4.32 3.94 3hj8A1 LYS 51 HB2 -0.05 0.01 0.09 -0.04 1.87 1.88 3hj8A1 LYS 51 HB3 0.01 0.05 0.20 -0.04 1.79 2.01 3hj8A1 LYS 51 HG2 -0.83 0.02 -0.24 -0.04 1.46 0.37 3hj8A1 LYS 51 HG3 -0.24 -0.04 0.01 -0.04 1.46 1.15 3hj8A1 LYS 51 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 3hj8A1 LYS 51 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 3hj8A1 LYS 51 HE2 -0.28 0.01 -0.03 -0.04 2.99 2.65 3hj8A1 LYS 51 HE3 -0.13 -0.02 -0.01 -0.04 2.99 2.79 3hj8A1 HIS 52 H 0.10 0.44 -0.12 -0.55 8.41 8.28 3hj8A1 HIS 52 HA -0.02 0.13 0.46 -0.75 4.63 4.45 3hj8A1 HIS 52 HB2 -0.04 0.07 0.08 -0.04 3.26 3.33 3hj8A1 HIS 52 HB3 -0.03 -0.05 0.09 -0.04 3.20 3.17 3hj8A1 HIS 52 HD2 -0.03 0.16 0.14 -0.04 6.97 7.20 3hj8A1 HIS 52 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 3hj8A1 GLY 53 H 0.01 0.23 -0.50 -0.55 8.43 7.63 3hj8A1 GLY 53 HA2 -0.00 0.03 0.27 -0.51 4.01 3.79 3hj8A1 GLY 53 HA3 0.01 -0.01 0.43 -0.51 4.01 3.93 3hj8A1 VAL 54 H -0.00 0.46 0.07 -0.55 8.24 8.22 3hj8A1 VAL 54 HA -0.00 0.02 0.47 -0.75 4.13 3.86 3hj8A1 VAL 54 HB -0.04 -0.04 0.16 -0.04 2.12 2.15 3hj8A1 VAL 54 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 3hj8A1 VAL 54 HG23 -0.03 0.02 -0.00 -0.04 0.95 0.89 3hj8A1 THR 55 H 0.01 0.07 0.22 -0.55 8.28 8.04 3hj8A1 THR 55 HA 0.00 0.19 0.50 -0.75 4.39 4.33 3hj8A1 THR 55 HB 0.08 -0.08 0.20 -0.04 4.32 4.48 3hj8A1 THR 55 HG23 0.03 0.07 0.10 -0.04 1.22 1.38 3hj8A1 TYR 56 H 0.18 0.18 0.17 -0.55 8.29 8.27 3hj8A1 TYR 56 HA 0.13 0.11 0.54 -0.75 4.56 4.59 3hj8A1 TYR 56 HB2 0.04 0.02 0.17 -0.04 3.06 3.25 3hj8A1 TYR 56 HB3 0.08 0.01 -0.02 -0.04 2.98 3.01 3hj8A1 TYR 56 HD2 0.10 -0.02 0.04 -0.04 7.15 7.23 3hj8A1 TYR 56 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.80 3hj8A1 PRO 57 HA 0.13 0.11 0.59 -0.51 4.44 4.75 3hj8A1 PRO 57 HB2 0.07 0.03 0.05 -0.04 2.28 2.39 3hj8A1 PRO 57 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 3hj8A1 PRO 57 HG2 0.07 0.10 0.08 -0.04 2.03 2.24 3hj8A1 PRO 57 HG3 0.09 0.07 0.07 -0.04 2.03 2.21 3hj8A1 PRO 57 HD2 0.11 0.07 0.09 -0.04 3.68 3.90 3hj8A1 PRO 57 HD3 0.18 0.08 0.18 -0.04 3.65 4.05 3hj8A1 GLU 58 H 0.08 0.13 -0.23 -0.55 8.60 8.04 3hj8A1 GLU 58 HA 0.06 0.06 0.45 -0.75 4.29 4.10 3hj8A1 GLU 58 HB2 0.05 0.07 0.06 -0.04 2.09 2.23 3hj8A1 GLU 58 HB3 0.02 0.06 -0.02 -0.04 1.99 2.00 3hj8A1 GLU 58 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 3hj8A1 GLU 58 HG3 0.03 -0.08 0.06 -0.04 2.34 2.31 3hj8A1 TYR 59 H 0.20 0.44 -0.26 -0.55 8.29 8.12 3hj8A1 TYR 59 HA 0.13 0.04 0.59 -0.75 4.56 4.57 3hj8A1 TYR 59 HB2 -0.07 0.09 0.05 -0.04 3.06 3.09 3hj8A1 TYR 59 HB3 0.02 0.10 0.19 -0.04 2.98 3.25 3hj8A1 TYR 59 HD2 0.17 0.02 -0.02 -0.04 7.15 7.27 3hj8A1 TYR 59 HE2 0.13 -0.00 -0.04 -0.04 6.85 6.91 3hj8A1 ARG 60 H 0.17 0.54 -0.11 -0.55 8.46 8.50 3hj8A1 ARG 60 HA -0.11 0.01 0.52 -0.75 4.34 4.00 3hj8A1 ARG 60 HB2 0.08 0.17 0.22 -0.04 1.90 2.33 3hj8A1 ARG 60 HB3 0.04 -0.05 0.06 -0.04 1.80 1.80 3hj8A1 ARG 60 HG2 0.09 -0.04 0.04 -0.04 1.67 1.72 3hj8A1 ARG 60 HG3 0.22 0.02 0.05 -0.04 1.67 1.93 3hj8A1 ARG 60 HD2 0.13 -0.02 -0.01 -0.04 3.22 3.28 3hj8A1 ARG 60 HD3 0.08 -0.02 0.01 -0.04 3.22 3.24 3hj8A1 VAL 61 H 0.07 0.37 -0.22 -0.55 8.24 7.91 3hj8A1 VAL 61 HA 0.06 0.02 0.44 -0.75 4.13 3.89 3hj8A1 VAL 61 HB 0.06 0.10 0.18 -0.04 2.12 2.42 3hj8A1 VAL 61 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 3hj8A1 VAL 61 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 3hj8A1 PHE 62 H 0.17 0.51 -0.14 -0.55 8.34 8.33 3hj8A1 PHE 62 HA 0.05 0.03 0.50 -0.75 4.62 4.45 3hj8A1 PHE 62 HB2 -0.02 0.06 0.11 -0.04 3.15 3.26 3hj8A1 PHE 62 HB3 -0.03 0.08 0.18 -0.04 3.06 3.26 3hj8A1 PHE 62 HD2 0.04 0.00 0.00 -0.04 7.28 7.29 3hj8A1 PHE 62 HE2 0.14 -0.00 -0.04 -0.04 7.38 7.44 3hj8A1 PHE 62 HZ 0.12 -0.00 -0.04 -0.04 7.32 7.36 3hj8A1 LYS 63 H -0.16 0.61 -0.08 -0.55 8.42 8.23 3hj8A1 LYS 63 HA -0.33 0.02 0.55 -0.75 4.32 3.80 3hj8A1 LYS 63 HB2 -0.50 0.09 0.14 -0.04 1.87 1.56 3hj8A1 LYS 63 HB3 -0.20 0.08 0.14 -0.04 1.79 1.76 3hj8A1 LYS 63 HG2 -0.13 -0.04 -0.06 -0.04 1.46 1.19 3hj8A1 LYS 63 HG3 -0.19 -0.02 0.04 -0.04 1.46 1.26 3hj8A1 LYS 63 HD2 -0.11 0.01 -0.01 -0.04 1.69 1.54 3hj8A1 LYS 63 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 3hj8A1 LYS 63 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 3hj8A1 LYS 63 HE3 -0.48 0.04 -0.02 -0.04 2.99 2.49 3hj8A1 GLN 64 H -0.03 0.60 -0.12 -0.55 8.47 8.38 3hj8A1 GLN 64 HA -0.04 0.02 0.46 -0.75 4.36 4.04 3hj8A1 GLN 64 HB2 -0.00 0.05 0.13 -0.04 2.15 2.29 3hj8A1 GLN 64 HB3 0.04 0.08 0.11 -0.04 2.02 2.22 3hj8A1 GLN 64 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 3hj8A1 GLN 64 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 3hj8A1 GLN 64 HE21 -0.04 0.01 0.02 -0.04 6.97 6.91 3hj8A1 GLN 64 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 3hj8A1 TRP 65 H 0.19 0.52 -0.22 -0.55 7.97 7.91 3hj8A1 TRP 65 HA -0.11 -0.02 0.52 -0.75 4.62 4.26 3hj8A1 TRP 65 HB2 -0.02 0.05 0.11 -0.04 3.23 3.33 3hj8A1 TRP 65 HB3 -0.04 0.11 0.17 -0.04 3.23 3.43 3hj8A1 TRP 65 HD1 -0.03 -0.02 0.02 -0.04 7.22 7.15 3hj8A1 TRP 65 HE1 0.00 0.56 0.11 -0.04 10.20 10.83 3hj8A1 TRP 65 HE3 -0.13 0.12 -0.12 -0.04 7.59 7.41 3hj8A1 TRP 65 HZ2 -0.50 0.01 -0.08 -0.04 7.44 6.83 3hj8A1 TRP 65 HZ3 -0.21 0.00 -0.06 -0.04 7.13 6.82 3hj8A1 TRP 65 HH2 -1.91 0.01 -0.06 -0.04 7.19 5.19 3hj8A1 LEU 66 H -0.05 0.55 -0.14 -0.55 8.37 8.19 3hj8A1 LEU 66 HA -0.57 0.01 0.56 -0.75 4.35 3.60 3hj8A1 LEU 66 HB2 -0.21 0.11 0.13 -0.04 1.64 1.64 3hj8A1 LEU 66 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.52 3hj8A1 LEU 66 HG -0.37 0.19 0.08 -0.04 1.64 1.50 3hj8A1 LEU 66 HD13 -0.61 -0.02 -0.03 -0.04 0.93 0.23 3hj8A1 LEU 66 HD23 0.19 -0.02 -0.00 -0.04 0.89 1.02 3hj8A1 ILE 67 H -0.14 0.46 -0.20 -0.55 8.25 7.82 3hj8A1 ILE 67 HA -0.08 0.02 0.58 -0.75 4.18 3.95 3hj8A1 ILE 67 HB -0.09 0.17 0.21 -0.04 1.89 2.14 3hj8A1 ILE 67 HG12 -0.05 -0.06 0.04 -0.04 1.49 1.38 3hj8A1 ILE 67 HG13 -0.08 0.13 0.10 -0.04 1.21 1.31 3hj8A1 ILE 67 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.74 3hj8A1 ILE 67 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.74 3hj8A1 ASP 68 H -0.19 0.69 0.02 -0.55 8.40 8.37 3hj8A1 ASP 68 HA -0.18 0.00 0.41 -0.75 4.63 4.12 3hj8A1 ASP 68 HB2 -0.35 0.09 0.20 -0.04 2.71 2.61 3hj8A1 ASP 68 HB3 -0.20 -0.06 0.01 -0.04 2.70 2.40 3hj8A1 VAL 69 H -0.81 0.73 -0.10 -0.55 8.24 7.50 3hj8A1 VAL 69 HA -0.73 -0.06 0.41 -0.75 4.13 3.00 3hj8A1 VAL 69 HB -1.44 0.17 0.12 -0.04 2.12 0.93 3hj8A1 VAL 69 HG13 -2.19 -0.03 -0.30 -0.04 0.97 -1.59 3hj8A1 VAL 69 HG23 -2.02 0.06 -0.01 -0.04 0.95 -1.07 3hj8A1 GLY 70 H -0.39 0.49 -0.21 -0.55 8.43 7.78 3hj8A1 GLY 70 HA2 -0.13 -0.08 0.47 -0.51 4.01 3.76 3hj8A1 GLY 70 HA3 0.08 0.10 0.33 -0.51 4.01 4.01 3hj8A1 GLU 71 H -0.17 0.59 -0.05 -0.55 8.60 8.42 3hj8A1 GLU 71 HA -0.06 0.04 0.55 -0.75 4.29 4.07 3hj8A1 GLU 71 HB2 -0.12 0.05 0.13 -0.04 2.09 2.12 3hj8A1 GLU 71 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 3hj8A1 GLU 71 HG2 -0.05 -0.03 0.05 -0.04 2.34 2.28 3hj8A1 GLU 71 HG3 -0.06 0.06 0.03 -0.04 2.34 2.32 3hj8A1 GLY 72 H -0.20 0.44 -0.30 -0.55 8.43 7.82 3hj8A1 GLY 72 HA2 -0.08 0.10 0.65 -0.51 4.01 4.17 3hj8A1 GLY 72 HA3 -0.14 -0.05 0.33 -0.51 4.01 3.64 3hj8A1 GLY 73 H -0.10 0.36 -0.42 -0.55 8.43 7.72 3hj8A1 GLY 73 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 3hj8A1 GLY 73 HA3 -0.02 0.07 0.51 -0.51 4.01 4.06 3hj8A1 GLU 74 H -0.27 0.64 -0.01 -0.55 8.60 8.41 3hj8A1 GLU 74 HA -0.06 0.22 0.96 -0.75 4.29 4.65 3hj8A1 GLU 74 HB2 -0.30 0.09 0.10 -0.04 2.09 1.93 3hj8A1 GLU 74 HB3 -0.15 -0.13 0.19 -0.04 1.99 1.86 3hj8A1 GLU 74 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 3hj8A1 GLU 74 HG3 -0.08 0.26 -0.19 -0.04 2.34 2.29 3hj8A1 TRP 75 H -0.03 0.18 -0.20 -0.55 7.97 7.37 3hj8A1 TRP 75 HA 0.00 0.07 0.63 -0.75 4.62 4.57 3hj8A1 TRP 75 HB2 -0.04 0.06 0.07 -0.04 3.23 3.28 3hj8A1 TRP 75 HB3 -0.02 0.02 -0.03 -0.04 3.23 3.16 3hj8A1 TRP 75 HD1 -0.09 0.05 0.02 -0.04 7.22 7.15 3hj8A1 TRP 75 HE1 -0.16 0.05 0.02 -0.04 10.20 10.07 3hj8A1 TRP 75 HE3 0.07 -0.08 0.06 -0.04 7.59 7.60 3hj8A1 TRP 75 HZ2 -0.26 0.07 0.03 -0.04 7.44 7.23 3hj8A1 TRP 75 HZ3 -0.02 0.02 -0.05 -0.04 7.13 7.04 3hj8A1 TRP 75 HH2 -0.23 0.02 -0.02 -0.04 7.19 6.92 3hj8A1 PRO 76 HA 0.09 0.06 0.47 -0.51 4.44 4.55 3hj8A1 PRO 76 HB2 -0.06 0.07 0.02 -0.04 2.28 2.27 3hj8A1 PRO 76 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 3hj8A1 PRO 76 HG2 0.03 0.15 0.07 -0.04 2.03 2.25 3hj8A1 PRO 76 HG3 0.06 0.04 0.05 -0.04 2.03 2.13 3hj8A1 PRO 76 HD2 0.06 0.26 -0.02 -0.04 3.68 3.94 3hj8A1 PRO 76 HD3 0.17 0.05 0.07 -0.04 3.65 3.90 3hj8A1 LEU 77 H 0.01 0.17 -0.30 -0.55 8.37 7.70 3hj8A1 LEU 77 HA -0.08 0.06 0.39 -0.75 4.35 3.97 3hj8A1 LEU 77 HB2 -0.03 0.07 0.09 -0.04 1.64 1.73 3hj8A1 LEU 77 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 3hj8A1 LEU 77 HG 0.06 -0.00 -0.25 -0.04 1.64 1.40 3hj8A1 LEU 77 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 3hj8A1 LEU 77 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 3hj8A1 PHE 78 H 0.18 0.66 -0.07 -0.55 8.34 8.55 3hj8A1 PHE 78 HA 0.19 0.03 0.33 -0.75 4.62 4.42 3hj8A1 PHE 78 HB2 -0.11 -0.02 0.10 -0.04 3.15 3.08 3hj8A1 PHE 78 HB3 0.03 0.03 0.12 -0.04 3.06 3.20 3hj8A1 PHE 78 HD2 0.36 -0.03 -0.12 -0.04 7.28 7.45 3hj8A1 PHE 78 HE2 -0.28 0.02 -0.06 -0.04 7.38 7.03 3hj8A1 PHE 78 HZ -0.43 0.03 -0.04 -0.04 7.32 6.84 3hj8A1 LEU 79 H 0.33 0.56 -0.18 -0.55 8.37 8.54 3hj8A1 LEU 79 HA 0.22 0.04 0.40 -0.75 4.35 4.25 3hj8A1 LEU 79 HB2 0.20 0.17 0.15 -0.04 1.64 2.12 3hj8A1 LEU 79 HB3 0.12 -0.07 -0.02 -0.04 1.64 1.63 3hj8A1 LEU 79 HG 0.54 0.04 0.04 -0.04 1.64 2.22 3hj8A1 LEU 79 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 3hj8A1 LEU 79 HD23 0.30 -0.01 -0.05 -0.04 0.89 1.10 3hj8A1 ASP 80 H 0.03 0.67 -0.08 -0.55 8.40 8.47 3hj8A1 ASP 80 HA -0.00 -0.11 0.38 -0.75 4.63 4.14 3hj8A1 ASP 80 HB2 -0.08 0.12 0.09 -0.04 2.71 2.81 3hj8A1 ASP 80 HB3 -0.04 -0.12 0.01 -0.04 2.70 2.51 3hj8A1 VAL 81 H -0.14 0.57 -0.18 -0.55 8.24 7.94 3hj8A1 VAL 81 HA -0.23 -0.04 0.39 -0.75 4.13 3.50 3hj8A1 VAL 81 HB -0.69 0.06 0.07 -0.04 2.12 1.52 3hj8A1 VAL 81 HG13 -0.99 -0.02 -0.27 -0.04 0.97 -0.35 3hj8A1 VAL 81 HG23 -0.14 0.02 -0.03 -0.04 0.95 0.76 3hj8A1 PHE 82 H -0.18 0.43 -0.15 -0.55 8.34 7.89 3hj8A1 PHE 82 HA 0.03 0.31 0.83 -0.75 4.62 5.03 3hj8A1 PHE 82 HB2 -0.62 0.06 0.08 -0.04 3.15 2.62 3hj8A1 PHE 82 HB3 -0.13 -0.05 0.09 -0.04 3.06 2.94 3hj8A1 PHE 82 HD2 -0.74 0.06 0.03 -0.04 7.28 6.58 3hj8A1 PHE 82 HE2 0.10 -0.03 -0.03 -0.04 7.38 7.38 3hj8A1 PHE 82 HZ 0.20 -0.03 -0.09 -0.04 7.32 7.36 3hj8A1 ILE 83 H 0.03 0.39 0.07 -0.55 8.25 8.19 3hj8A1 ILE 83 HA -0.05 0.18 0.89 -0.75 4.18 4.44 3hj8A1 ILE 83 HB 0.07 0.13 0.15 -0.04 1.89 2.20 3hj8A1 ILE 83 HG12 0.13 0.00 -0.34 -0.04 1.49 1.25 3hj8A1 ILE 83 HG13 0.17 -0.05 -0.06 -0.04 1.21 1.23 3hj8A1 ILE 83 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 3hj8A1 ILE 83 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 3hj8A1 GLU 84 H 0.01 0.39 0.17 -0.55 8.60 8.62 3hj8A1 GLU 84 HA -0.02 -0.01 0.30 -0.75 4.29 3.81 3hj8A1 GLU 84 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 3hj8A1 GLU 84 HB3 0.02 0.21 0.15 -0.04 1.99 2.33 3hj8A1 GLU 84 HG2 0.02 -0.03 0.04 -0.04 2.34 2.32 3hj8A1 GLU 84 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 3hj8A1 HIS 85 H 0.08 0.30 -0.30 -0.55 8.41 7.95 3hj8A1 HIS 85 HA 0.01 -0.01 0.45 -0.75 4.63 4.32 3hj8A1 HIS 85 HB2 0.01 0.06 0.07 -0.04 3.26 3.36 3hj8A1 HIS 85 HB3 -0.01 0.18 0.01 -0.04 3.20 3.34 3hj8A1 HIS 85 HD2 -0.00 0.10 -0.25 -0.04 6.97 6.77 3hj8A1 HIS 85 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.67 3hj8A1 SER 86 H -0.51 0.39 -0.21 -0.55 8.46 7.58 3hj8A1 SER 86 HA -0.05 0.08 0.47 -0.75 4.49 4.24 3hj8A1 SER 86 HB2 -0.20 0.18 0.12 -0.04 3.95 4.01 3hj8A1 SER 86 HB3 -0.08 -0.04 0.01 -0.04 3.93 3.78 3hj8A1 VAL 87 H -0.07 0.26 -0.24 -0.55 8.24 7.65 3hj8A1 VAL 87 HA -0.01 0.06 0.54 -0.75 4.13 3.96 3hj8A1 VAL 87 HB -0.01 0.11 0.11 -0.04 2.12 2.28 3hj8A1 VAL 87 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 3hj8A1 VAL 87 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 3hj8A1 GLU 88 H 0.01 0.48 -0.13 -0.55 8.60 8.42 3hj8A1 GLU 88 HA 0.02 0.05 0.52 -0.75 4.29 4.13 3hj8A1 GLU 88 HB2 0.03 -0.04 -0.06 -0.04 2.09 1.98 3hj8A1 GLU 88 HB3 0.05 0.13 0.01 -0.04 1.99 2.13 3hj8A1 GLU 88 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.23 3hj8A1 GLU 88 HG3 0.04 0.01 -0.42 -0.04 2.34 1.92 3hj8A1 GLU 89 H 0.03 0.56 -0.10 -0.55 8.60 8.55 3hj8A1 GLU 89 HA 0.04 0.03 0.38 -0.75 4.29 3.98 3hj8A1 GLU 89 HB2 0.06 0.19 0.16 -0.04 2.09 2.45 3hj8A1 GLU 89 HB3 0.03 0.06 0.08 -0.04 1.99 2.12 3hj8A1 GLU 89 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 3hj8A1 GLU 89 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 3hj8A1 VAL 90 H 0.01 0.32 -0.47 -0.55 8.24 7.55 3hj8A1 VAL 90 HA 0.01 0.03 0.55 -0.75 4.13 3.96 3hj8A1 VAL 90 HB 0.00 0.15 0.17 -0.04 2.12 2.40 3hj8A1 VAL 90 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 3hj8A1 VAL 90 HG23 0.00 0.03 0.06 -0.04 0.95 1.01 3hj8A1 LEU 91 H 0.01 0.36 -0.10 -0.55 8.37 8.10 3hj8A1 LEU 91 HA 0.01 -0.04 0.36 -0.75 4.35 3.93 3hj8A1 LEU 91 HB2 0.01 -0.02 0.15 -0.04 1.64 1.75 3hj8A1 LEU 91 HB3 0.02 0.10 0.15 -0.04 1.64 1.88 3hj8A1 LEU 91 HG 0.02 0.04 -0.09 -0.04 1.64 1.57 3hj8A1 LEU 91 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 3hj8A1 LEU 91 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3hj8A1 ALA 92 H 0.02 0.64 -0.25 -0.55 8.40 8.27 3hj8A1 ALA 92 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 3hj8A1 ALA 92 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3hj8A1 ARG 93 H 0.02 0.40 -0.18 -0.55 8.46 8.16 3hj8A1 ARG 93 HA 0.02 0.01 0.47 -0.75 4.34 4.09 3hj8A1 ARG 93 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 3hj8A1 ARG 93 HB3 0.02 -0.10 0.04 -0.04 1.80 1.72 3hj8A1 ARG 93 HG2 0.02 -0.09 0.08 -0.04 1.67 1.64 3hj8A1 ARG 93 HG3 0.02 0.21 0.19 -0.04 1.67 2.06 3hj8A1 ARG 93 HD2 0.01 0.12 0.17 -0.04 3.22 3.48 3hj8A1 ARG 93 HD3 0.01 -0.09 0.05 -0.04 3.22 3.15 3hj8A1 SER 94 H 0.02 0.25 -0.17 -0.55 8.46 8.01 3hj8A1 SER 94 HA 0.02 0.02 0.43 -0.75 4.49 4.21 3hj8A1 SER 94 HB2 0.01 -0.07 0.19 -0.04 3.95 4.05 3hj8A1 SER 94 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 3hj8A1 ARG 95 H 0.02 0.47 -0.75 -0.55 8.46 7.65 3hj8A1 ARG 95 HA 0.02 0.06 1.02 -0.75 4.34 4.69 3hj8A1 ARG 95 HB2 0.03 0.14 0.04 -0.04 1.90 2.07 3hj8A1 ARG 95 HB3 0.04 -0.10 -0.04 -0.04 1.80 1.65 3hj8A1 ARG 95 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.55 3hj8A1 ARG 95 HG3 0.02 0.18 -0.22 -0.04 1.67 1.61 3hj8A1 ARG 95 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.11 3hj8A1 ARG 95 HD3 0.03 -0.02 -0.12 -0.04 3.22 3.07 3hj8A1 LYS 96 H 0.03 -0.02 0.20 -0.55 8.42 8.08 3hj8A1 LYS 96 HA 0.03 0.24 0.89 -0.75 4.32 4.73 3hj8A1 LYS 96 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 3hj8A1 LYS 96 HB3 0.02 -0.01 0.09 -0.04 1.79 1.84 3hj8A1 LYS 96 HG2 0.02 0.03 -0.06 -0.04 1.46 1.41 3hj8A1 LYS 96 HG3 0.02 0.00 -0.27 -0.04 1.46 1.18 3hj8A1 LYS 96 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 3hj8A1 LYS 96 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 3hj8A1 LYS 96 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 3hj8A1 LYS 96 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 3hj8A1 GLY 97 H 0.04 -0.11 0.05 -0.55 8.43 7.86 3hj8A1 GLY 97 HA2 0.05 0.02 0.39 -0.51 4.01 3.96 3hj8A1 GLY 97 HA3 0.07 0.22 0.33 -0.51 4.01 4.12 3hj8A1 THR 98 H 0.12 0.28 0.26 -0.55 8.28 8.39 3hj8A1 THR 98 HA 0.11 -0.01 0.42 -0.75 4.39 4.16 3hj8A1 THR 98 HB 0.28 -0.00 0.07 -0.04 4.32 4.63 3hj8A1 THR 98 HG23 0.40 0.08 -0.15 -0.04 1.22 1.52 3hj8A1 MET 99 H 0.12 0.03 0.15 -0.55 8.47 8.22 3hj8A1 MET 99 HA 0.07 0.05 0.37 -0.75 4.52 4.25 3hj8A1 MET 99 HB2 0.10 -0.04 0.03 -0.04 2.15 2.20 3hj8A1 MET 99 HB3 0.07 0.08 0.04 -0.04 2.03 2.19 3hj8A1 MET 99 HG2 0.08 -0.02 0.10 -0.04 2.63 2.75 3hj8A1 MET 99 HG3 0.06 -0.11 0.04 -0.04 2.56 2.51 3hj8A1 MET 99 HE3 0.04 -0.02 0.02 -0.04 2.10 2.09 3hj8A1 GLY 100 H 0.06 0.04 0.17 -0.55 8.43 8.15 3hj8A1 GLY 100 HA2 0.05 0.18 0.77 -0.51 4.01 4.50 3hj8A1 GLY 100 HA3 0.04 -0.01 0.40 -0.51 4.01 3.93 3hj8A1 SER 101 H 0.02 0.60 0.36 -0.55 8.46 8.90 3hj8A1 SER 101 HA 0.04 0.09 0.35 -0.75 4.49 4.23 3hj8A1 SER 101 HB2 0.05 0.10 0.02 -0.04 3.95 4.09 3hj8A1 SER 101 HB3 -0.03 -0.07 -0.04 -0.04 3.93 3.75 3hj8A1 ILE 102 H 0.04 0.13 0.04 -0.55 8.25 7.91 3hj8A1 ILE 102 HA 0.04 0.03 0.35 -0.75 4.18 3.84 3hj8A1 ILE 102 HB 0.04 -0.13 0.01 -0.04 1.89 1.76 3hj8A1 ILE 102 HG12 0.02 0.02 -0.04 -0.04 1.49 1.44 3hj8A1 ILE 102 HG13 0.04 0.04 -0.39 -0.04 1.21 0.86 3hj8A1 ILE 102 HG23 0.06 0.06 -0.18 -0.04 0.93 0.83 3hj8A1 ILE 102 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 3hj8A1 GLU 103 H 0.06 0.07 0.12 -0.55 8.60 8.29 3hj8A1 GLU 103 HA 0.22 0.14 0.56 -0.75 4.29 4.46 3hj8A1 GLU 103 HB2 0.04 -0.03 0.10 -0.04 2.09 2.17 3hj8A1 GLU 103 HB3 0.05 -0.00 0.11 -0.04 1.99 2.11 3hj8A1 GLU 103 HG2 0.17 0.05 -0.20 -0.04 2.34 2.32 3hj8A1 GLU 103 HG3 0.11 -0.02 -0.00 -0.04 2.34 2.38 3hj8A1 GLY 104 H 0.05 -0.05 -0.13 -0.55 8.43 7.76 3hj8A1 GLY 104 HA2 -0.03 0.02 0.22 -0.51 4.01 3.72 3hj8A1 GLY 104 HA3 0.07 0.19 0.63 -0.51 4.01 4.39 3hj8A1 PRO 105 HA -0.24 0.16 0.62 -0.51 4.44 4.47 3hj8A1 PRO 105 HB2 -0.89 0.08 -0.05 -0.04 2.28 1.38 3hj8A1 PRO 105 HB3 -0.32 -0.06 -0.09 -0.04 2.02 1.50 3hj8A1 PRO 105 HG2 -0.79 0.06 -0.03 -0.04 2.03 1.22 3hj8A1 PRO 105 HG3 -0.30 0.04 -0.09 -0.04 2.03 1.64 3hj8A1 PRO 105 HD2 -0.74 0.16 0.09 -0.04 3.68 3.14 3hj8A1 PRO 105 HD3 -0.22 0.07 0.13 -0.04 3.65 3.59 3hj8A1 TYR 106 H -0.31 0.13 -0.35 -0.55 8.29 7.21 3hj8A1 TYR 106 HA -0.92 0.25 0.47 -0.75 4.56 3.60 3hj8A1 TYR 106 HB2 -0.90 0.02 -0.05 -0.04 3.06 2.10 3hj8A1 TYR 106 HB3 -1.00 0.04 0.04 -0.04 2.98 2.01 3hj8A1 TYR 106 HD2 -1.61 0.07 -0.10 -0.04 7.15 5.47 3hj8A1 TYR 106 HE2 -0.49 0.01 -0.05 -0.04 6.85 6.29 3hj8A1 TYR 107 H -0.14 0.07 -0.44 -0.55 8.29 7.24 3hj8A1 TYR 107 HA -1.66 0.09 0.43 -0.75 4.56 2.67 3hj8A1 TYR 107 HB2 -0.67 0.06 -0.07 -0.04 3.06 2.33 3hj8A1 TYR 107 HB3 -0.33 -0.01 -0.07 -0.04 2.98 2.52 3hj8A1 TYR 107 HD2 -1.23 0.01 -0.12 -0.04 7.15 5.77 3hj8A1 TYR 107 HE2 -0.20 -0.01 -0.13 -0.04 6.85 6.48 3hj8A1 ILE 108 H -0.85 0.24 0.12 -0.55 8.25 7.20 3hj8A1 ILE 108 HA -0.52 0.07 0.61 -0.75 4.18 3.59 3hj8A1 ILE 108 HB -0.07 0.00 0.01 -0.04 1.89 1.80 3hj8A1 ILE 108 HG12 -0.16 -0.05 -0.02 -0.04 1.49 1.22 3hj8A1 ILE 108 HG13 -0.08 0.11 -0.90 -0.04 1.21 0.30 3hj8A1 ILE 108 HG23 -0.05 0.04 -0.09 -0.04 0.93 0.79 3hj8A1 ILE 108 HD13 -0.15 0.01 -0.10 -0.04 0.88 0.60 3hj8A1 GLU 109 H -0.41 0.12 0.04 -0.55 8.60 7.80 3hj8A1 GLU 109 HA -0.29 0.06 0.52 -0.75 4.29 3.84 3hj8A1 GLU 109 HB2 -0.17 0.01 0.08 -0.04 2.09 1.97 3hj8A1 GLU 109 HB3 -0.07 0.04 -0.07 -0.04 1.99 1.85 3hj8A1 GLU 109 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 3hj8A1 GLU 109 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 3hj8A1 ASN 110 H -0.08 0.09 0.10 -0.55 8.53 8.10 3hj8A1 ASN 110 HA -0.14 0.03 0.26 -0.75 4.76 4.16 3hj8A1 ASN 110 HB2 -0.02 0.13 -0.03 -0.04 2.88 2.92 3hj8A1 ASN 110 HB3 -0.10 -0.02 0.08 -0.04 2.79 2.71 3hj8A1 ASN 110 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 3hj8A1 ASN 110 HD22 0.01 0.07 -0.16 -0.04 7.74 7.61 3hj8A1 SER 111 H -0.25 0.04 -0.26 -0.55 8.46 7.44 3hj8A1 SER 111 HA -2.21 0.13 0.47 -0.75 4.49 2.13 3hj8A1 SER 111 HB2 -0.22 0.09 -0.32 -0.04 3.95 3.46 3hj8A1 SER 111 HB3 -0.02 0.08 -0.08 -0.04 3.93 3.87 3hj8A1 PRO 112 HA -0.34 -0.02 0.34 -0.51 4.44 3.91 3hj8A1 PRO 112 HB2 -0.22 0.05 0.09 -0.04 2.28 2.16 3hj8A1 PRO 112 HB3 -0.23 -0.01 0.12 -0.04 2.02 1.86 3hj8A1 PRO 112 HG2 -0.46 -0.01 0.10 -0.04 2.03 1.62 3hj8A1 PRO 112 HG3 -0.78 0.03 0.11 -0.04 2.03 1.35 3hj8A1 PRO 112 HD2 -0.69 0.20 0.16 -0.04 3.68 3.31 3hj8A1 PRO 112 HD3 -2.98 0.14 0.22 -0.04 3.65 0.99 3hj8A1 GLU 113 H -0.14 0.03 0.19 -0.55 8.60 8.13 3hj8A1 GLU 113 HA -0.07 0.20 0.69 -0.75 4.29 4.35 3hj8A1 GLU 113 HB2 -0.06 -0.09 0.13 -0.04 2.09 2.04 3hj8A1 GLU 113 HB3 -0.03 0.03 0.07 -0.04 1.99 2.02 3hj8A1 GLU 113 HG2 -0.04 0.08 0.06 -0.04 2.34 2.39 3hj8A1 GLU 113 HG3 -0.08 0.02 0.07 -0.04 2.34 2.30 3hj8A1 LEU 114 H -0.01 0.65 0.31 -0.55 8.37 8.77 3hj8A1 LEU 114 HA -0.00 0.12 0.67 -0.75 4.35 4.39 3hj8A1 LEU 114 HB2 0.03 -0.05 -0.17 -0.04 1.64 1.41 3hj8A1 LEU 114 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 3hj8A1 LEU 114 HG -0.02 0.04 -0.48 -0.04 1.64 1.14 3hj8A1 LEU 114 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.76 3hj8A1 LEU 114 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 3hj8A1 PRO 115 HA 0.04 0.11 0.61 -0.51 4.44 4.69 3hj8A1 PRO 115 HB2 0.04 -0.04 0.10 -0.04 2.28 2.34 3hj8A1 PRO 115 HB3 0.03 -0.01 0.13 -0.04 2.02 2.13 3hj8A1 PRO 115 HG2 0.04 0.33 0.11 -0.04 2.03 2.46 3hj8A1 PRO 115 HG3 0.03 -0.00 0.11 -0.04 2.03 2.13 3hj8A1 PRO 115 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 3hj8A1 PRO 115 HD3 0.02 0.12 0.19 -0.04 3.65 3.94 3hj8A1 SER 116 H 0.06 0.11 0.23 -0.55 8.46 8.31 3hj8A1 SER 116 HA 0.13 0.06 0.24 -0.75 4.49 4.18 3hj8A1 SER 116 HB2 0.07 -0.11 0.16 -0.04 3.95 4.03 3hj8A1 SER 116 HB3 0.10 0.19 0.26 -0.04 3.93 4.44 3hj8A1 LYS 117 H 0.07 0.06 -0.12 -0.55 8.42 7.88 3hj8A1 LYS 117 HA 0.10 0.23 0.95 -0.75 4.32 4.85 3hj8A1 LYS 117 HB2 0.06 -0.09 0.06 -0.04 1.87 1.86 3hj8A1 LYS 117 HB3 0.05 -0.04 0.14 -0.04 1.79 1.90 3hj8A1 LYS 117 HG2 0.06 0.08 -0.07 -0.04 1.46 1.49 3hj8A1 LYS 117 HG3 0.07 0.03 0.10 -0.04 1.46 1.61 3hj8A1 LYS 117 HD2 0.04 -0.06 0.00 -0.04 1.69 1.63 3hj8A1 LYS 117 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 3hj8A1 LYS 117 HE2 0.06 0.05 -0.03 -0.04 2.99 3.03 3hj8A1 LYS 117 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 3hj8A1 CYS 118 H 0.09 0.60 0.31 -0.55 8.50 8.95 3hj8A1 CYS 118 HA 0.05 0.06 0.66 -0.75 4.58 4.60 3hj8A1 CYS 118 HB2 0.05 0.00 0.01 -0.04 2.97 3.00 3hj8A1 CYS 118 HB3 0.05 0.09 -0.23 -0.04 2.97 2.85 3hj8A1 THR 119 H 0.05 0.24 0.17 -0.55 8.28 8.19 3hj8A1 THR 119 HA 0.06 0.25 0.88 -0.75 4.39 4.83 3hj8A1 THR 119 HB 0.04 -0.08 0.14 -0.04 4.32 4.37 3hj8A1 THR 119 HG23 0.04 0.08 -0.09 -0.04 1.22 1.21 3hj8A1 LEU 120 H 0.07 0.46 0.14 -0.55 8.37 8.49 3hj8A1 LEU 120 HA 0.05 0.09 0.50 -0.75 4.35 4.24 3hj8A1 LEU 120 HB2 0.07 -0.01 0.13 -0.04 1.64 1.79 3hj8A1 LEU 120 HB3 0.04 0.01 -0.07 -0.04 1.64 1.59 3hj8A1 LEU 120 HG 0.10 -0.01 -0.13 -0.04 1.64 1.55 3hj8A1 LEU 120 HD13 0.05 -0.03 -0.19 -0.04 0.93 0.72 3hj8A1 LEU 120 HD23 0.07 0.01 -0.17 -0.04 0.89 0.75 3hj8A1 PRO 121 HA 0.05 0.04 0.51 -0.51 4.44 4.53 3hj8A1 PRO 121 HB2 0.10 -0.00 0.06 -0.04 2.28 2.40 3hj8A1 PRO 121 HB3 0.08 -0.04 0.09 -0.04 2.02 2.11 3hj8A1 PRO 121 HG2 0.09 0.27 0.23 -0.04 2.03 2.59 3hj8A1 PRO 121 HG3 0.05 0.01 0.15 -0.04 2.03 2.19 3hj8A1 PRO 121 HD2 0.07 0.08 0.22 -0.04 3.68 4.00 3hj8A1 PRO 121 HD3 0.05 0.12 0.24 -0.04 3.65 4.01 3hj8A1 MET 122 H 0.04 0.27 0.26 -0.55 8.47 8.49 3hj8A1 MET 122 HA 0.04 0.01 0.65 -0.75 4.52 4.47 3hj8A1 MET 122 HB2 0.04 -0.15 0.09 -0.04 2.15 2.09 3hj8A1 MET 122 HB3 0.04 0.09 -0.07 -0.04 2.03 2.04 3hj8A1 MET 122 HG2 0.04 0.21 -0.07 -0.04 2.63 2.76 3hj8A1 MET 122 HG3 0.03 0.01 -0.11 -0.04 2.56 2.45 3hj8A1 MET 122 HE3 0.04 0.05 -0.16 -0.04 2.10 1.98 3hj8A1 ARG 123 H 0.04 0.07 0.18 -0.55 8.46 8.20 3hj8A1 ARG 123 HA 0.04 0.18 0.61 -0.75 4.34 4.41 3hj8A1 ARG 123 HB2 0.05 -0.08 0.17 -0.04 1.90 2.00 3hj8A1 ARG 123 HB3 0.05 -0.13 0.20 -0.04 1.80 1.88 3hj8A1 ARG 123 HG2 0.05 0.08 0.14 -0.04 1.67 1.89 3hj8A1 ARG 123 HG3 0.04 0.02 0.10 -0.04 1.67 1.80 3hj8A1 ARG 123 HD2 0.07 0.08 0.10 -0.04 3.22 3.43 3hj8A1 ARG 123 HD3 0.07 -0.04 0.09 -0.04 3.22 3.30 3hj8A1 GLU 124 H 0.03 0.18 0.19 -0.55 8.60 8.45 3hj8A1 GLU 124 HA 0.02 0.17 0.55 -0.75 4.29 4.28 3hj8A1 GLU 125 H 0.03 0.03 -0.11 -0.55 8.60 8.00 3hj8A1 GLU 125 HA 0.02 0.15 0.47 -0.75 4.29 4.18 3hj8A1 GLU 125 HB2 0.05 -0.10 0.08 -0.04 2.09 2.08 3hj8A1 GLU 125 HB3 0.03 0.05 -0.05 -0.04 1.99 1.99 3hj8A1 GLU 125 HG2 0.03 0.04 0.01 -0.04 2.34 2.39 3hj8A1 GLU 125 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 3hj8A1 ASP 126 H 0.03 0.02 -0.26 -0.55 8.40 7.64 3hj8A1 ASP 126 HA 0.02 0.03 0.30 -0.75 4.63 4.23 3hj8A1 ASP 126 HB2 0.03 0.15 0.03 -0.04 2.71 2.88 3hj8A1 ASP 126 HB3 0.04 0.07 0.03 -0.04 2.70 2.79 3hj8A1 GLU 127 H 0.02 0.22 -0.40 -0.55 8.60 7.90 3hj8A1 GLU 127 HA 0.02 0.07 0.32 -0.75 4.29 3.95 3hj8A1 GLU 127 HB2 0.02 0.13 0.03 -0.04 2.09 2.22 3hj8A1 GLU 127 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 3hj8A1 GLU 127 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 3hj8A1 GLU 127 HG3 0.02 0.16 0.06 -0.04 2.34 2.54 3hj8A1 LYS 128 H 0.01 0.33 -0.66 -0.55 8.42 7.56 3hj8A1 LYS 128 HA 0.01 0.09 0.53 -0.75 4.32 4.19 3hj8A1 ILE 129 H 0.00 0.46 -0.18 -0.55 8.25 7.99 3hj8A1 ILE 129 HA -0.01 0.05 0.65 -0.75 4.18 4.11 3hj8A1 ILE 129 HB -0.00 0.13 0.14 -0.04 1.89 2.12 3hj8A1 ILE 129 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 3hj8A1 ILE 129 HG13 -0.01 0.04 -0.06 -0.04 1.21 1.14 3hj8A1 ILE 129 HG23 -0.04 0.04 0.00 -0.04 0.93 0.90 3hj8A1 ILE 129 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.77 3hj8A1 THR 130 H -0.03 0.04 0.16 -0.55 8.28 7.90 3hj8A1 THR 130 HA -0.02 0.13 0.42 -0.75 4.39 4.16 3hj8A1 THR 130 HB -0.06 -0.07 0.08 -0.04 4.32 4.23 3hj8A1 THR 130 HG23 -0.03 0.00 0.09 -0.04 1.22 1.25 3hj8A1 PRO 131 HA -0.03 0.21 0.69 -0.51 4.44 4.80 3hj8A1 PRO 131 HB2 -0.07 -0.13 -0.01 -0.04 2.28 2.03 3hj8A1 PRO 131 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 3hj8A1 PRO 131 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 3hj8A1 PRO 131 HG3 -0.01 0.18 0.07 -0.04 2.03 2.23 3hj8A1 PRO 131 HD2 -0.03 -0.00 0.20 -0.04 3.68 3.80 3hj8A1 PRO 131 HD3 -0.02 0.15 0.22 -0.04 3.65 3.96 3hj8A1 LEU 132 H -0.03 0.83 0.19 -0.55 8.37 8.82 3hj8A1 LEU 132 HA -0.08 0.22 0.91 -0.75 4.35 4.64 3hj8A1 LEU 132 HB2 -0.08 -0.02 -0.30 -0.04 1.64 1.20 3hj8A1 LEU 132 HB3 -0.02 0.00 -0.37 -0.04 1.64 1.21 3hj8A1 LEU 132 HG 0.12 -0.01 -0.38 -0.04 1.64 1.32 3hj8A1 LEU 132 HD13 0.11 0.02 -0.21 -0.04 0.93 0.80 3hj8A1 LEU 132 HD23 0.04 0.01 -0.17 -0.04 0.89 0.74 3hj8A1 VAL 133 H -0.17 0.88 0.29 -0.55 8.24 8.68 3hj8A1 VAL 133 HA 0.02 0.16 0.81 -0.75 4.13 4.36 3hj8A1 VAL 133 HB -0.63 -0.00 0.12 -0.04 2.12 1.56 3hj8A1 VAL 133 HG13 0.10 -0.01 -0.23 -0.04 0.97 0.78 3hj8A1 VAL 133 HG23 -0.28 -0.01 -0.16 -0.04 0.95 0.45 3hj8A1 PHE 134 H 0.24 1.08 0.33 -0.55 8.34 9.43 3hj8A1 PHE 134 HA 0.11 0.20 0.89 -0.75 4.62 5.07 3hj8A1 PHE 134 HB2 0.09 -0.02 -0.11 -0.04 3.15 3.07 3hj8A1 PHE 134 HB3 0.12 0.00 0.14 -0.04 3.06 3.28 3hj8A1 PHE 134 HD2 0.14 -0.06 -0.19 -0.04 7.28 7.13 3hj8A1 PHE 134 HE2 0.11 -0.02 -0.21 -0.04 7.38 7.22 3hj8A1 PHE 134 HZ 0.03 0.01 -0.19 -0.04 7.32 7.13 3hj8A1 SER 135 H -0.31 0.67 0.47 -0.55 8.46 8.74 3hj8A1 SER 135 HA -0.03 0.36 1.11 -0.75 4.49 5.16 3hj8A1 SER 135 HB2 -0.08 -0.00 0.08 -0.04 3.95 3.91 3hj8A1 SER 135 HB3 -0.11 -0.03 0.11 -0.04 3.93 3.86 3hj8A1 GLY 136 H -0.62 0.45 0.39 -0.55 8.43 8.11 3hj8A1 GLY 136 HA2 -0.30 -0.03 0.22 -0.51 4.01 3.40 3hj8A1 GLY 136 HA3 -0.31 0.36 0.62 -0.51 4.01 4.17 3hj8A1 GLN 137 H -0.14 0.25 0.18 -0.55 8.47 8.22 3hj8A1 GLN 137 HA -0.17 0.33 0.94 -0.75 4.36 4.71 3hj8A1 GLN 137 HB2 -0.13 -0.11 -0.23 -0.04 2.15 1.64 3hj8A1 GLN 137 HB3 -0.04 -0.00 -0.12 -0.04 2.02 1.81 3hj8A1 GLN 137 HG2 -0.01 0.13 -0.08 -0.04 2.40 2.40 3hj8A1 GLN 137 HG3 -0.07 -0.12 -0.23 -0.04 2.39 1.93 3hj8A1 GLN 137 HE21 -0.01 -0.12 0.04 -0.04 6.97 6.84 3hj8A1 GLN 137 HE22 -0.01 0.61 0.16 -0.04 7.69 8.41 3hj8A1 VAL 138 H 0.21 0.84 0.41 -0.55 8.24 9.15 3hj8A1 VAL 138 HA 0.29 0.14 1.01 -0.75 4.13 4.82 3hj8A1 VAL 138 HB 0.17 -0.02 0.23 -0.04 2.12 2.46 3hj8A1 VAL 138 HG13 0.14 0.00 -0.13 -0.04 0.97 0.94 3hj8A1 VAL 138 HG23 0.38 0.01 -0.06 -0.04 0.95 1.24 3hj8A1 THR 139 H 0.13 0.87 0.40 -0.55 8.28 9.12 3hj8A1 THR 139 HA 0.05 0.13 0.86 -0.75 4.39 4.68 3hj8A1 THR 139 HB 0.02 -0.06 -0.39 -0.04 4.32 3.85 3hj8A1 THR 139 HG23 0.02 0.02 -0.41 -0.04 1.22 0.80 3hj8A1 ASP 140 H 0.03 0.42 0.15 -0.55 8.40 8.46 3hj8A1 ASP 140 HA 0.04 0.31 0.76 -0.75 4.63 4.98 3hj8A1 ASP 140 HB2 0.03 -0.15 0.21 -0.04 2.71 2.75 3hj8A1 ASP 140 HB3 0.03 0.10 0.04 -0.04 2.70 2.83 3hj8A1 LEU 141 H 0.02 0.18 0.15 -0.55 8.37 8.18 3hj8A1 LEU 141 HA 0.02 0.16 0.28 -0.75 4.35 4.06 3hj8A1 LEU 141 HB2 0.02 -0.05 0.15 -0.04 1.64 1.73 3hj8A1 LEU 141 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 3hj8A1 LEU 141 HG 0.02 0.07 -0.06 -0.04 1.64 1.63 3hj8A1 LEU 141 HD13 0.03 0.04 -0.24 -0.04 0.93 0.72 3hj8A1 LEU 141 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 3hj8A1 ASP 142 H 0.01 -0.03 -0.17 -0.55 8.40 7.67 3hj8A1 ASP 142 HA 0.00 0.25 0.73 -0.75 4.63 4.86 3hj8A1 ASP 142 HB2 0.01 -0.07 0.05 -0.04 2.71 2.66 3hj8A1 ASP 142 HB3 0.00 0.03 0.05 -0.04 2.70 2.75 3hj8A1 GLY 143 H 0.01 0.12 -0.34 -0.55 8.43 7.67 3hj8A1 GLY 143 HA2 0.00 0.11 0.13 -0.51 4.01 3.75 3hj8A1 GLY 143 HA3 -0.00 0.17 0.55 -0.51 4.01 4.22 3hj8A1 ASN 144 H 0.01 -0.08 -0.11 -0.55 8.53 7.80 3hj8A1 ASN 144 HA 0.01 0.10 0.64 -0.75 4.76 4.76 3hj8A1 ASN 144 HB2 0.02 -0.07 0.06 -0.04 2.88 2.84 3hj8A1 ASN 144 HB3 0.01 0.10 0.04 -0.04 2.79 2.91 3hj8A1 ASN 144 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 3hj8A1 ASN 144 HD22 0.01 0.04 -0.00 -0.04 7.74 7.74 3hj8A1 GLY 145 H 0.01 0.09 0.17 -0.55 8.43 8.15 3hj8A1 GLY 145 HA2 0.03 0.19 0.57 -0.51 4.01 4.29 3hj8A1 GLY 145 HA3 0.02 0.11 0.32 -0.51 4.01 3.94 3hj8A1 LEU 146 H 0.05 0.55 0.18 -0.55 8.37 8.60 3hj8A1 LEU 146 HA 0.03 0.11 0.87 -0.75 4.35 4.61 3hj8A1 LEU 146 HB2 0.07 -0.01 -0.06 -0.04 1.64 1.60 3hj8A1 LEU 146 HB3 0.04 0.06 -0.14 -0.04 1.64 1.57 3hj8A1 LEU 146 HG 0.05 -0.00 -0.27 -0.04 1.64 1.38 3hj8A1 LEU 146 HD13 0.06 -0.00 -0.37 -0.04 0.93 0.57 3hj8A1 LEU 146 HD23 0.03 0.01 -0.19 -0.04 0.89 0.71 3hj8A1 ALA 147 H 0.03 0.14 0.10 -0.55 8.40 8.12 3hj8A1 ALA 147 HA 0.04 0.11 0.55 -0.75 4.34 4.28 3hj8A1 ALA 147 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 3hj8A1 GLY 148 H 0.04 0.19 0.11 -0.55 8.43 8.22 3hj8A1 GLY 148 HA2 0.03 0.02 0.30 -0.51 4.01 3.86 3hj8A1 GLY 148 HA3 0.03 0.01 0.48 -0.51 4.01 4.02 3hj8A1 ALA 149 H 0.06 0.14 -0.08 -0.55 8.40 7.97 3hj8A1 ALA 149 HA 0.04 0.17 0.81 -0.75 4.34 4.60 3hj8A1 ALA 149 HB3 0.09 -0.00 0.06 -0.04 1.41 1.52 3hj8A1 LYS 150 H 0.02 0.56 0.29 -0.55 8.42 8.73 3hj8A1 LYS 150 HA 0.02 0.28 1.07 -0.75 4.32 4.95 3hj8A1 LYS 150 HB2 0.01 -0.08 0.04 -0.04 1.87 1.80 3hj8A1 LYS 150 HB3 0.01 -0.00 -0.11 -0.04 1.79 1.65 3hj8A1 LYS 150 HG2 0.01 0.04 -0.14 -0.04 1.46 1.33 3hj8A1 LYS 150 HG3 0.02 0.04 -0.41 -0.04 1.46 1.06 3hj8A1 LYS 150 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 3hj8A1 LYS 150 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 3hj8A1 LYS 150 HE2 0.00 0.00 -0.10 -0.04 2.99 2.86 3hj8A1 LYS 150 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 3hj8A1 VAL 151 H -0.01 0.71 0.20 -0.55 8.24 8.60 3hj8A1 VAL 151 HA -0.12 0.25 0.99 -0.75 4.13 4.49 3hj8A1 VAL 151 HB -0.11 -0.06 0.10 -0.04 2.12 2.01 3hj8A1 VAL 151 HG13 -0.19 0.00 -0.23 -0.04 0.97 0.51 3hj8A1 VAL 151 HG23 -0.28 -0.00 -0.23 -0.04 0.95 0.40 3hj8A1 GLU 152 H 0.01 0.73 0.25 -0.55 8.60 9.04 3hj8A1 GLU 152 HA 0.11 0.32 1.08 -0.75 4.29 5.04 3hj8A1 GLU 152 HB2 0.18 0.00 0.27 -0.04 2.09 2.50 3hj8A1 GLU 152 HB3 0.34 0.01 0.04 -0.04 1.99 2.34 3hj8A1 GLU 152 HG2 0.09 0.04 0.04 -0.04 2.34 2.47 3hj8A1 GLU 152 HG3 0.06 -0.06 -0.04 -0.04 2.34 2.26 3hj8A1 LEU 153 H 0.17 0.46 0.30 -0.55 8.37 8.75 3hj8A1 LEU 153 HA 0.11 0.46 1.09 -0.75 4.35 5.25 3hj8A1 LEU 153 HB2 -0.00 -0.03 -0.13 -0.04 1.64 1.44 3hj8A1 LEU 153 HB3 0.09 -0.07 0.07 -0.04 1.64 1.68 3hj8A1 LEU 153 HG 0.13 0.02 -0.31 -0.04 1.64 1.44 3hj8A1 LEU 153 HD13 -0.08 0.05 -0.05 -0.04 0.93 0.80 3hj8A1 LEU 153 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.72 3hj8A1 TRP 154 H 0.08 0.55 0.34 -0.55 7.97 8.39 3hj8A1 TRP 154 HA 0.07 0.45 0.85 -0.75 4.62 5.24 3hj8A1 TRP 154 HB2 0.21 0.09 0.19 -0.04 3.23 3.68 3hj8A1 TRP 154 HB3 0.19 -0.05 0.02 -0.04 3.23 3.35 3hj8A1 TRP 154 HD1 0.18 0.04 -0.21 -0.04 7.22 7.18 3hj8A1 TRP 154 HE1 -0.66 -0.11 -0.30 -0.04 10.20 9.10 3hj8A1 TRP 154 HE3 0.18 -0.04 -0.34 -0.04 7.59 7.34 3hj8A1 TRP 154 HZ2 -0.13 0.22 -0.03 -0.04 7.44 7.46 3hj8A1 TRP 154 HZ3 -0.05 -0.07 -0.16 -0.04 7.13 6.80 3hj8A1 TRP 154 HH2 -0.24 -0.02 -0.11 -0.04 7.19 6.77 3hj8A1 HIS 155 H 0.01 0.57 0.35 -0.55 8.41 8.79 3hj8A1 HIS 155 HA 0.12 0.06 0.36 -0.75 4.63 4.42 3hj8A1 HIS 155 HB2 -0.14 0.06 0.36 -0.04 3.26 3.50 3hj8A1 HIS 155 HB3 -0.08 -0.03 0.23 -0.04 3.20 3.28 3hj8A1 HIS 155 HD2 -0.04 -0.04 -0.17 -0.04 6.97 6.68 3hj8A1 HIS 155 HE1 -0.02 -0.17 -0.10 -0.04 7.75 7.41 3hj8A1 ALA 156 H -0.18 0.18 0.18 -0.55 8.40 8.04 3hj8A1 ALA 156 HA -0.52 0.26 0.68 -0.75 4.34 4.00 3hj8A1 ALA 156 HB3 -0.44 -0.04 -0.11 -0.04 1.41 0.78 3hj8A1 ASP 157 H -0.09 0.37 0.25 -0.55 8.40 8.38 3hj8A1 ASP 157 HA 0.03 0.23 0.60 -0.75 4.63 4.74 3hj8A1 ASP 157 HB2 0.03 -0.12 0.19 -0.04 2.71 2.77 3hj8A1 ASP 157 HB3 0.02 0.10 0.11 -0.04 2.70 2.89 3hj8A1 ASN 158 H -0.00 0.16 0.13 -0.55 8.53 8.27 3hj8A1 ASN 158 HA -0.03 0.18 0.44 -0.75 4.76 4.59 3hj8A1 ASN 158 HB2 -0.01 0.02 0.12 -0.04 2.88 2.97 3hj8A1 ASN 158 HB3 -0.01 -0.02 -0.00 -0.04 2.79 2.71 3hj8A1 ASN 158 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 3hj8A1 ASN 158 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 3hj8A1 ASP 159 H -0.08 -0.07 -0.48 -0.55 8.40 7.22 3hj8A1 ASP 159 HA -0.14 0.23 0.71 -0.75 4.63 4.67 3hj8A1 ASP 159 HB2 -0.09 -0.09 -0.03 -0.04 2.71 2.46 3hj8A1 ASP 159 HB3 -0.23 0.05 0.08 -0.04 2.70 2.56 3hj8A1 GLY 160 H -0.16 0.47 -0.37 -0.55 8.43 7.83 3hj8A1 GLY 160 HA2 -0.07 0.12 0.21 -0.51 4.01 3.76 3hj8A1 GLY 160 HA3 -0.16 0.12 0.37 -0.51 4.01 3.82 3hj8A1 TYR 161 H -0.18 -0.09 -0.13 -0.55 8.29 7.34 3hj8A1 TYR 161 HA 0.12 0.27 0.91 -0.75 4.56 5.10 3hj8A1 TYR 161 HB2 0.09 -0.12 -0.08 -0.04 3.06 2.91 3hj8A1 TYR 161 HB3 0.09 0.09 -0.00 -0.04 2.98 3.12 3hj8A1 TYR 161 HD2 0.16 0.01 -0.08 -0.04 7.15 7.20 3hj8A1 TYR 161 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.76 3hj8A1 TYR 162 H 0.29 0.22 0.06 -0.55 8.29 8.31 3hj8A1 TYR 162 HA 0.06 0.22 0.90 -0.75 4.56 4.99 3hj8A1 TYR 162 HB2 -0.17 -0.05 0.01 -0.04 3.06 2.80 3hj8A1 TYR 162 HB3 0.14 0.25 -0.07 -0.04 2.98 3.26 3hj8A1 TYR 162 HD2 -0.18 0.05 -0.11 -0.04 7.15 6.88 3hj8A1 TYR 162 HE2 -0.19 0.02 -0.21 -0.04 6.85 6.44 3hj8A1 SER 163 H 0.13 0.31 0.11 -0.55 8.46 8.46 3hj8A1 SER 163 HA -0.03 -0.04 0.50 -0.75 4.49 4.17 3hj8A1 SER 163 HB2 -0.11 0.02 -0.10 -0.04 3.95 3.72 3hj8A1 SER 163 HB3 -0.01 -0.10 0.10 -0.04 3.93 3.87 3hj8A1 GLN 164 H -0.17 0.17 0.10 -0.55 8.47 8.02 3hj8A1 GLN 164 HA -0.31 -0.02 0.30 -0.75 4.36 3.58 3hj8A1 GLN 164 HB2 -0.33 0.32 0.10 -0.04 2.15 2.20 3hj8A1 GLN 164 HB3 -0.56 -0.05 0.18 -0.04 2.02 1.56 3hj8A1 GLN 164 HG2 -0.47 -0.12 0.08 -0.04 2.40 1.85 3hj8A1 GLN 164 HG3 -0.54 0.24 -0.06 -0.04 2.39 1.99 3hj8A1 GLN 164 HE21 -2.13 -0.05 -0.07 -0.04 6.97 4.68 3hj8A1 GLN 164 HE22 -1.69 0.51 0.02 -0.04 7.69 6.49 3hj8A1 PHE 165 H 0.07 0.31 -0.45 -0.55 8.34 7.71 3hj8A1 PHE 165 HA 0.00 0.13 0.61 -0.75 4.62 4.61 3hj8A1 PHE 165 HB2 0.08 0.01 -0.07 -0.04 3.15 3.13 3hj8A1 PHE 165 HB3 0.13 -0.08 0.16 -0.04 3.06 3.23 3hj8A1 PHE 165 HD2 0.10 0.06 -0.15 -0.04 7.28 7.24 3hj8A1 PHE 165 HE2 -0.05 0.02 -0.10 -0.04 7.38 7.22 3hj8A1 PHE 165 HZ -0.09 0.05 -0.04 -0.04 7.32 7.20 3hj8A1 ALA 166 H -0.07 0.11 -0.11 -0.55 8.40 7.79 3hj8A1 ALA 166 HA -0.06 0.14 0.58 -0.75 4.34 4.25 3hj8A1 ALA 166 HB3 -0.16 0.01 -0.04 -0.04 1.41 1.17 3hj8A1 PRO 167 HA -0.09 0.11 0.45 -0.51 4.44 4.39 3hj8A1 PRO 167 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.25 3hj8A1 PRO 167 HB3 -0.04 0.05 0.09 -0.04 2.02 2.09 3hj8A1 PRO 167 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 3hj8A1 PRO 167 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 3hj8A1 PRO 167 HD2 -0.04 0.14 0.19 -0.04 3.68 3.93 3hj8A1 PRO 167 HD3 -0.05 0.18 0.03 -0.04 3.65 3.77 3hj8A1 HIS 168 H -0.04 0.07 -0.26 -0.55 8.41 7.63 3hj8A1 HIS 168 HA -0.02 0.10 0.25 -0.75 4.63 4.20 3hj8A1 HIS 168 HB2 -0.00 -0.00 0.09 -0.04 3.26 3.30 3hj8A1 HIS 168 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.17 3hj8A1 HIS 168 HD2 0.04 -0.04 -0.23 -0.04 6.97 6.69 3hj8A1 HIS 168 HE1 -0.16 0.04 -0.05 -0.04 7.75 7.54 3hj8A1 LEU 169 H -0.34 0.33 -0.46 -0.55 8.37 7.35 3hj8A1 LEU 169 HA -0.07 0.11 0.71 -0.75 4.35 4.35 3hj8A1 LEU 169 HB2 -0.22 0.06 0.04 -0.04 1.64 1.48 3hj8A1 LEU 169 HB3 -0.09 0.10 -0.01 -0.04 1.64 1.59 3hj8A1 LEU 169 HG -0.72 -0.08 -0.16 -0.04 1.64 0.64 3hj8A1 LEU 169 HD13 0.01 0.03 -0.37 -0.04 0.93 0.55 3hj8A1 LEU 169 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.87 3hj8A1 PRO 170 HA -0.05 0.10 0.57 -0.51 4.44 4.56 3hj8A1 PRO 170 HB2 0.03 -0.05 -0.01 -0.04 2.28 2.21 3hj8A1 PRO 170 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3hj8A1 PRO 170 HG2 0.03 -0.02 0.05 -0.04 2.03 2.05 3hj8A1 PRO 170 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 3hj8A1 PRO 170 HD2 0.01 0.02 0.25 -0.04 3.68 3.91 3hj8A1 PRO 170 HD3 0.02 0.25 0.28 -0.04 3.65 4.15 3hj8A1 GLU 171 H -0.12 0.15 0.17 -0.55 8.60 8.26 3hj8A1 GLU 171 HA -0.31 0.04 -0.00 -0.75 4.29 3.27 3hj8A1 GLU 171 HB2 -0.58 0.05 0.12 -0.04 2.09 1.64 3hj8A1 GLU 171 HB3 -0.29 0.01 0.15 -0.04 1.99 1.82 3hj8A1 GLU 171 HG2 -0.24 -0.07 0.06 -0.04 2.34 2.05 3hj8A1 GLU 171 HG3 -1.41 0.08 -0.18 -0.04 2.34 0.79 3hj8A1 TRP 172 H 0.04 -0.04 -0.40 -0.55 7.97 7.01 3hj8A1 TRP 172 HA -0.00 0.30 0.87 -0.75 4.62 5.03 3hj8A1 TRP 172 HB2 -0.01 -0.08 0.07 -0.04 3.23 3.17 3hj8A1 TRP 172 HB3 0.00 0.16 0.21 -0.04 3.23 3.56 3hj8A1 TRP 172 HD1 -0.02 -0.07 -0.03 -0.04 7.22 7.06 3hj8A1 TRP 172 HE1 -0.04 -0.03 -0.03 -0.04 10.20 10.06 3hj8A1 TRP 172 HE3 -0.02 0.01 -0.00 -0.04 7.59 7.54 3hj8A1 TRP 172 HZ2 -0.07 -0.05 -0.07 -0.04 7.44 7.21 3hj8A1 TRP 172 HZ3 -0.13 0.02 -0.19 -0.04 7.13 6.80 3hj8A1 TRP 172 HH2 -0.13 0.21 -0.23 -0.04 7.19 7.00 3hj8A1 ASN 173 H 0.03 0.51 -0.15 -0.55 8.53 8.38 3hj8A1 ASN 173 HA 0.07 0.04 0.43 -0.75 4.76 4.55 3hj8A1 ASN 173 HB2 0.01 0.17 0.17 -0.04 2.88 3.19 3hj8A1 ASN 173 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 3hj8A1 ASN 173 HD21 0.04 -0.20 0.09 -0.04 7.03 6.92 3hj8A1 ASN 173 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 3hj8A1 LEU 174 H 0.04 0.65 0.37 -0.55 8.37 8.89 3hj8A1 LEU 174 HA -0.06 -0.00 0.31 -0.75 4.35 3.84 3hj8A1 LEU 174 HB2 -0.23 0.20 -0.08 -0.04 1.64 1.49 3hj8A1 LEU 174 HB3 -0.77 -0.04 0.08 -0.04 1.64 0.87 3hj8A1 LEU 174 HG -0.04 -0.15 -0.14 -0.04 1.64 1.27 3hj8A1 LEU 174 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.63 3hj8A1 LEU 174 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 3hj8A1 ARG 175 H 0.14 0.44 -0.08 -0.55 8.46 8.42 3hj8A1 ARG 175 HA 0.25 0.38 0.99 -0.75 4.34 5.21 3hj8A1 ARG 175 HB2 0.50 -0.07 0.01 -0.04 1.90 2.30 3hj8A1 ARG 175 HB3 0.41 -0.05 0.04 -0.04 1.80 2.16 3hj8A1 ARG 175 HG2 0.38 -0.03 0.09 -0.04 1.67 2.08 3hj8A1 ARG 175 HG3 0.24 0.15 -0.43 -0.04 1.67 1.59 3hj8A1 ARG 175 HD2 0.17 -0.03 -0.04 -0.04 3.22 3.28 3hj8A1 ARG 175 HD3 0.33 -0.05 -0.01 -0.04 3.22 3.45 3hj8A1 GLY 176 H 0.16 0.46 0.33 -0.55 8.43 8.84 3hj8A1 GLY 176 HA2 -0.05 0.22 0.57 -0.51 4.01 4.25 3hj8A1 GLY 176 HA3 0.03 -0.02 0.26 -0.51 4.01 3.77 3hj8A1 THR 177 H -0.07 0.65 -0.01 -0.55 8.28 8.30 3hj8A1 THR 177 HA 0.01 0.22 0.89 -0.75 4.39 4.76 3hj8A1 THR 177 HB -0.07 -0.08 0.04 -0.04 4.32 4.18 3hj8A1 THR 177 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 3hj8A1 ILE 178 H 0.02 0.70 0.09 -0.55 8.25 8.51 3hj8A1 ILE 178 HA 0.03 0.13 0.40 -0.75 4.18 3.99 3hj8A1 ILE 178 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 3hj8A1 ILE 178 HG12 0.08 -0.00 -0.15 -0.04 1.49 1.38 3hj8A1 ILE 178 HG13 0.05 -0.03 -0.20 -0.04 1.21 0.98 3hj8A1 ILE 178 HG23 0.12 0.03 -0.33 -0.04 0.93 0.71 3hj8A1 ILE 178 HD13 0.04 0.01 -0.11 -0.04 0.88 0.79 3hj8A1 ILE 179 H 0.04 0.62 0.23 -0.55 8.25 8.59 3hj8A1 ILE 179 HA 0.04 0.15 0.68 -0.75 4.18 4.30 3hj8A1 ILE 179 HB 0.03 -0.11 0.26 -0.04 1.89 2.03 3hj8A1 ILE 179 HG12 0.01 0.23 0.18 -0.04 1.49 1.87 3hj8A1 ILE 179 HG13 0.01 -0.10 0.01 -0.04 1.21 1.08 3hj8A1 ILE 179 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 3hj8A1 ILE 179 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 3hj8A1 ALA 180 H 0.09 0.51 0.18 -0.55 8.40 8.63 3hj8A1 ALA 180 HA 0.17 0.13 0.47 -0.75 4.34 4.36 3hj8A1 ALA 180 HB3 0.21 -0.04 -0.13 -0.04 1.41 1.41 3hj8A1 ASP 181 H 0.09 0.44 0.35 -0.55 8.40 8.73 3hj8A1 ASP 181 HA 0.05 0.16 0.29 -0.75 4.63 4.37 3hj8A1 ASP 181 HB2 0.03 -0.07 0.25 -0.04 2.71 2.88 3hj8A1 ASP 181 HB3 0.04 0.08 0.24 -0.04 2.70 3.02 3hj8A1 GLU 182 H 0.03 0.18 0.21 -0.55 8.60 8.47 3hj8A1 GLU 182 HA 0.03 0.04 0.41 -0.75 4.29 4.01 3hj8A1 GLU 183 H 0.03 -0.13 -0.92 -0.55 8.60 7.03 3hj8A1 GLU 183 HA 0.02 0.24 0.73 -0.75 4.29 4.52 3hj8A1 GLY 184 H 0.05 0.76 -0.03 -0.55 8.43 8.65 3hj8A1 GLY 184 HA2 0.10 0.17 0.35 -0.51 4.01 4.11 3hj8A1 GLY 184 HA3 0.07 0.17 0.66 -0.51 4.01 4.40 3hj8A1 ARG 185 H 0.03 -0.09 -0.05 -0.55 8.46 7.79 3hj8A1 ARG 185 HA -0.23 0.40 0.93 -0.75 4.34 4.69 3hj8A1 ARG 185 HB2 -0.03 -0.11 -0.02 -0.04 1.90 1.69 3hj8A1 ARG 185 HB3 -0.13 0.11 0.06 -0.04 1.80 1.80 3hj8A1 ARG 185 HG2 -0.04 0.09 -0.33 -0.04 1.67 1.34 3hj8A1 ARG 185 HG3 -0.02 -0.13 -0.12 -0.04 1.67 1.37 3hj8A1 ARG 185 HD2 -0.05 -0.03 -0.07 -0.04 3.22 3.03 3hj8A1 ARG 185 HD3 -0.10 0.06 -0.11 -0.04 3.22 3.03 3hj8A1 TYR 186 H -0.60 0.55 0.36 -0.55 8.29 8.05 3hj8A1 TYR 186 HA 0.07 0.06 0.71 -0.75 4.56 4.65 3hj8A1 TYR 186 HB2 0.14 0.09 -0.03 -0.04 3.06 3.22 3hj8A1 TYR 186 HB3 0.11 -0.02 -0.12 -0.04 2.98 2.91 3hj8A1 TYR 186 HD2 0.16 0.04 -0.28 -0.04 7.15 7.03 3hj8A1 TYR 186 HE2 0.07 0.02 -0.38 -0.04 6.85 6.51 3hj8A1 GLU 187 H 0.17 0.59 0.16 -0.55 8.60 8.97 3hj8A1 GLU 187 HA 0.14 0.26 0.88 -0.75 4.29 4.82 3hj8A1 GLU 187 HB2 0.05 -0.04 -0.02 -0.04 2.09 2.04 3hj8A1 GLU 187 HB3 0.08 -0.09 0.21 -0.04 1.99 2.15 3hj8A1 GLU 187 HG2 0.10 0.06 -0.29 -0.04 2.34 2.17 3hj8A1 GLU 187 HG3 0.09 0.01 -0.08 -0.04 2.34 2.31 3hj8A1 ILE 188 H 0.30 1.05 0.27 -0.55 8.25 9.32 3hj8A1 ILE 188 HA 0.15 0.15 0.76 -0.75 4.18 4.48 3hj8A1 ILE 188 HB 0.31 -0.01 0.09 -0.04 1.89 2.25 3hj8A1 ILE 188 HG12 0.16 0.04 -0.16 -0.04 1.49 1.49 3hj8A1 ILE 188 HG13 0.32 -0.11 -0.19 -0.04 1.21 1.19 3hj8A1 ILE 188 HG23 0.12 -0.01 -0.23 -0.04 0.93 0.77 3hj8A1 ILE 188 HD13 0.13 -0.00 -0.13 -0.04 0.88 0.84 3hj8A1 THR 189 H 0.10 0.57 0.40 -0.55 8.28 8.80 3hj8A1 THR 189 HA 0.06 0.20 0.95 -0.75 4.39 4.84 3hj8A1 THR 189 HB 0.05 -0.03 0.33 -0.04 4.32 4.63 3hj8A1 THR 189 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 3hj8A1 THR 190 H 0.05 0.87 0.40 -0.55 8.28 9.05 3hj8A1 THR 190 HA 0.08 0.09 0.69 -0.75 4.39 4.50 3hj8A1 THR 190 HB 0.15 -0.05 -0.19 -0.04 4.32 4.18 3hj8A1 THR 190 HG23 0.07 0.09 -0.09 -0.04 1.22 1.25 3hj8A1 ILE 191 H 0.15 0.11 0.10 -0.55 8.25 8.06 3hj8A1 ILE 191 HA -0.01 0.22 0.90 -0.75 4.18 4.53 3hj8A1 ILE 191 HB -0.01 0.04 0.06 -0.04 1.89 1.94 3hj8A1 ILE 191 HG12 0.10 -0.07 -0.03 -0.04 1.49 1.45 3hj8A1 ILE 191 HG13 0.14 0.06 -0.25 -0.04 1.21 1.12 3hj8A1 ILE 191 HG23 0.02 0.05 -0.13 -0.04 0.93 0.82 3hj8A1 ILE 191 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 3hj8A1 GLN 192 H -0.10 0.31 0.05 -0.55 8.47 8.18 3hj8A1 GLN 192 HA -0.28 0.17 0.76 -0.75 4.36 4.25 3hj8A1 GLN 192 HB2 -0.31 -0.03 -0.04 -0.04 2.15 1.73 3hj8A1 GLN 192 HB3 -0.22 -0.03 0.08 -0.04 2.02 1.80 3hj8A1 GLN 192 HG2 -0.39 0.04 -0.23 -0.04 2.40 1.79 3hj8A1 GLN 192 HG3 -0.86 0.09 -0.11 -0.04 2.39 1.48 3hj8A1 GLN 192 HE21 -0.42 -0.08 -0.06 -0.04 6.97 6.36 3hj8A1 GLN 192 HE22 -0.48 0.04 -0.06 -0.04 7.69 7.15 3hj8A1 PRO 193 HA -0.07 0.11 0.28 -0.51 4.44 4.25 3hj8A1 PRO 193 HB2 -0.06 -0.14 -0.09 -0.04 2.28 1.94 3hj8A1 PRO 193 HB3 -0.13 0.02 0.14 -0.04 2.02 2.00 3hj8A1 PRO 193 HG2 -0.19 0.02 -0.26 -0.04 2.03 1.56 3hj8A1 PRO 193 HG3 -1.05 0.06 0.01 -0.04 2.03 1.00 3hj8A1 PRO 193 HD2 -0.20 0.03 0.03 -0.04 3.68 3.51 3hj8A1 PRO 193 HD3 -0.36 0.28 0.23 -0.04 3.65 3.76 3hj8A1 ALA 194 H -0.03 0.21 0.01 -0.55 8.40 8.05 3hj8A1 ALA 194 HA 0.01 0.11 0.67 -0.75 4.34 4.39 3hj8A1 ALA 194 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 3hj8A1 PRO 195 HA 0.36 0.08 0.20 -0.51 4.44 4.57 3hj8A1 PRO 195 HB2 0.43 -0.04 -0.08 -0.04 2.28 2.55 3hj8A1 PRO 195 HB3 0.61 0.21 0.05 -0.04 2.02 2.85 3hj8A1 PRO 195 HG2 0.11 -0.01 0.04 -0.04 2.03 2.12 3hj8A1 PRO 195 HG3 0.23 -0.07 0.10 -0.04 2.03 2.24 3hj8A1 PRO 195 HD2 0.11 0.09 0.17 -0.04 3.68 4.01 3hj8A1 PRO 195 HD3 0.07 0.14 0.20 -0.04 3.65 4.03 3hj8A1 TYR 196 H 0.50 0.32 0.05 -0.55 8.29 8.61 3hj8A1 TYR 196 HA 0.11 0.21 0.98 -0.75 4.56 5.11 3hj8A1 TYR 196 HB2 0.22 0.05 -0.01 -0.04 3.06 3.28 3hj8A1 TYR 196 HB3 0.30 -0.08 0.05 -0.04 2.98 3.22 3hj8A1 TYR 196 HD2 0.08 -0.04 -0.18 -0.04 7.15 6.97 3hj8A1 TYR 196 HE2 0.09 -0.05 -0.05 -0.04 6.85 6.79 3hj8A1 GLN 197 H -0.96 0.27 0.16 -0.55 8.47 7.39 3hj8A1 GLN 197 HA -1.06 0.34 1.09 -0.75 4.36 3.98 3hj8A1 GLN 197 HB2 -3.34 -0.02 -0.09 -0.04 2.15 -1.34 3hj8A1 GLN 197 HB3 -1.04 -0.03 0.08 -0.04 2.02 0.99 3hj8A1 GLN 197 HG2 -0.75 0.05 -0.26 -0.04 2.40 1.40 3hj8A1 GLN 197 HG3 -1.68 0.03 -0.08 -0.04 2.39 0.62 3hj8A1 GLN 197 HE21 -0.10 -0.03 -0.04 -0.04 6.97 6.76 3hj8A1 GLN 197 HE22 -0.47 0.03 -0.05 -0.04 7.69 7.16 3hj8A1 ILE 198 H -0.39 0.71 0.23 -0.55 8.25 8.26 3hj8A1 ILE 198 HA -0.01 0.13 0.60 -0.75 4.18 4.15 3hj8A1 ILE 198 HB 0.07 -0.05 -0.05 -0.04 1.89 1.82 3hj8A1 ILE 198 HG12 -0.14 0.19 0.07 -0.04 1.49 1.57 3hj8A1 ILE 198 HG13 -0.05 -0.06 -0.06 -0.04 1.21 1.00 3hj8A1 ILE 198 HG23 0.19 0.01 -0.11 -0.04 0.93 0.97 3hj8A1 ILE 198 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 3hj8A1 PRO 199 HA -0.07 -0.00 0.39 -0.51 4.44 4.25 3hj8A1 PRO 199 HB2 0.03 -0.08 0.15 -0.04 2.28 2.33 3hj8A1 PRO 199 HB3 0.01 -0.00 0.13 -0.04 2.02 2.11 3hj8A1 PRO 199 HG2 0.11 0.05 0.13 -0.04 2.03 2.28 3hj8A1 PRO 199 HG3 0.06 0.10 0.16 -0.04 2.03 2.31 3hj8A1 PRO 199 HD2 0.15 0.04 0.21 -0.04 3.68 4.04 3hj8A1 PRO 199 HD3 0.03 0.34 0.32 -0.04 3.65 4.30 3hj8A1 THR 200 H -0.07 0.16 0.18 -0.55 8.28 8.00 3hj8A1 THR 200 HA -0.01 0.13 0.48 -0.75 4.39 4.24 3hj8A1 THR 200 HB -0.01 0.03 0.05 -0.04 4.32 4.35 3hj8A1 THR 200 HG23 -0.09 0.03 0.05 -0.04 1.22 1.16 3hj8A1 ASP 201 H -0.00 -0.00 -0.22 -0.55 8.40 7.62 3hj8A1 ASP 201 HA 0.02 0.00 0.31 -0.75 4.63 4.20 3hj8A1 ASP 201 HB2 0.00 0.00 -0.01 -0.04 2.71 2.66 3hj8A1 ASP 201 HB3 0.00 0.00 0.05 -0.04 2.70 2.71 3hj8A1 GLY 202 H 0.02 0.09 -0.30 -0.55 8.43 7.70 3hj8A1 GLY 202 HA2 -0.01 0.20 0.50 -0.51 4.01 4.19 3hj8A1 GLY 202 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 3hj8A1 PRO 203 HA 0.21 0.12 0.42 -0.51 4.44 4.68 3hj8A1 PRO 203 HB2 -0.61 0.03 -0.05 -0.04 2.28 1.61 3hj8A1 PRO 203 HB3 -0.58 0.08 0.05 -0.04 2.02 1.53 3hj8A1 PRO 203 HG2 -0.41 0.08 -0.28 -0.04 2.03 1.38 3hj8A1 PRO 203 HG3 -0.22 0.07 -0.11 -0.04 2.03 1.72 3hj8A1 PRO 203 HD2 -0.14 0.08 0.17 -0.04 3.68 3.75 3hj8A1 PRO 203 HD3 -0.09 0.18 0.19 -0.04 3.65 3.88 3hj8A1 THR 204 H 0.06 0.13 -0.13 -0.55 8.28 7.79 3hj8A1 THR 204 HA 0.58 0.13 0.52 -0.75 4.39 4.87 3hj8A1 THR 204 HB 0.18 0.02 -0.00 -0.04 4.32 4.47 3hj8A1 THR 204 HG23 0.45 0.03 -0.15 -0.04 1.22 1.51 3hj8A1 GLY 205 H 0.14 0.13 -0.23 -0.55 8.43 7.94 3hj8A1 GLY 205 HA2 0.12 0.04 0.42 -0.51 4.01 4.08 3hj8A1 GLY 205 HA3 0.08 0.14 0.28 -0.51 4.01 4.00 3hj8A1 GLN 206 H 0.20 0.33 -0.31 -0.55 8.47 8.14 3hj8A1 GLN 206 HA 0.10 0.06 0.51 -0.75 4.36 4.27 3hj8A1 GLN 206 HB2 0.27 -0.06 0.15 -0.04 2.15 2.47 3hj8A1 GLN 206 HB3 0.22 -0.02 -0.09 -0.04 2.02 2.09 3hj8A1 GLN 206 HG2 0.09 -0.03 0.01 -0.04 2.40 2.42 3hj8A1 GLN 206 HG3 0.10 0.17 -0.13 -0.04 2.39 2.48 3hj8A1 GLN 206 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.93 3hj8A1 GLN 206 HE22 0.06 0.00 -0.02 -0.04 7.69 7.69 3hj8A1 PHE 207 H 0.47 0.46 -0.28 -0.55 8.34 8.43 3hj8A1 PHE 207 HA -0.19 0.01 0.37 -0.75 4.62 4.06 3hj8A1 PHE 207 HB2 0.02 -0.02 0.12 -0.04 3.15 3.24 3hj8A1 PHE 207 HB3 0.31 0.22 0.19 -0.04 3.06 3.74 3hj8A1 PHE 207 HD2 -0.30 0.01 -0.03 -0.04 7.28 6.92 3hj8A1 PHE 207 HE2 -0.70 0.00 -0.04 -0.04 7.38 6.61 3hj8A1 PHE 207 HZ -0.27 0.00 -0.02 -0.04 7.32 6.98 3hj8A1 ILE 208 H 0.15 0.17 -0.61 -0.55 8.25 7.41 3hj8A1 ILE 208 HA -0.21 0.10 0.46 -0.75 4.18 3.77 3hj8A1 ILE 208 HB 0.08 0.06 0.06 -0.04 1.89 2.05 3hj8A1 ILE 208 HG12 0.23 -0.00 -0.11 -0.04 1.49 1.56 3hj8A1 ILE 208 HG13 0.38 0.05 -0.11 -0.04 1.21 1.49 3hj8A1 ILE 208 HG23 -0.01 0.00 -0.43 -0.04 0.93 0.45 3hj8A1 ILE 208 HD13 0.27 -0.03 -0.21 -0.04 0.88 0.87 3hj8A1 GLU 209 H 0.03 0.73 0.09 -0.55 8.60 8.91 3hj8A1 GLU 209 HA 0.01 0.07 0.46 -0.75 4.29 4.08 3hj8A1 GLU 209 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 3hj8A1 GLU 209 HB3 0.03 0.06 0.19 -0.04 1.99 2.22 3hj8A1 GLU 209 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.28 3hj8A1 GLU 209 HG3 0.01 0.00 -0.24 -0.04 2.34 2.07 3hj8A1 ALA 210 H -0.04 0.44 -0.35 -0.55 8.40 7.91 3hj8A1 ALA 210 HA -0.04 0.02 0.39 -0.75 4.34 3.96 3hj8A1 ALA 210 HB3 -0.07 0.00 0.05 -0.04 1.41 1.35 3hj8A1 GLN 211 H -0.15 0.31 -0.51 -0.55 8.47 7.57 3hj8A1 GLN 211 HA -0.11 0.18 0.88 -0.75 4.36 4.56 3hj8A1 GLN 211 HB2 -0.17 -0.05 0.18 -0.04 2.15 2.07 3hj8A1 GLN 211 HB3 -0.28 -0.01 0.03 -0.04 2.02 1.73 3hj8A1 GLN 211 HG2 -0.34 0.15 0.22 -0.04 2.40 2.39 3hj8A1 GLN 211 HG3 -0.20 -0.10 -0.01 -0.04 2.39 2.04 3hj8A1 GLN 211 HE21 -2.18 -0.13 -0.03 -0.04 6.97 4.58 3hj8A1 GLN 211 HE22 -1.38 0.92 0.13 -0.04 7.69 7.32 3hj8A1 ASN 212 H -0.04 0.39 -0.16 -0.55 8.53 8.17 3hj8A1 ASN 212 HA 0.01 0.05 0.38 -0.75 4.76 4.44 3hj8A1 ASN 212 HB2 -0.00 0.17 0.09 -0.04 2.88 3.09 3hj8A1 ASN 212 HB3 0.03 -0.07 0.25 -0.04 2.79 2.96 3hj8A1 ASN 212 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 3hj8A1 ASN 212 HD22 -0.00 0.00 -0.05 -0.04 7.74 7.65 3hj8A1 GLY 213 H -0.05 0.29 -0.22 -0.55 8.43 7.91 3hj8A1 GLY 213 HA2 0.03 0.10 0.58 -0.51 4.01 4.22 3hj8A1 GLY 213 HA3 -0.04 -0.02 0.27 -0.51 4.01 3.71 3hj8A1 HIS 214 H -0.22 0.20 0.15 -0.55 8.41 8.00 3hj8A1 HIS 214 HA 0.05 0.23 0.81 -0.75 4.63 4.97 3hj8A1 HIS 214 HB2 0.08 -0.01 0.04 -0.04 3.26 3.33 3hj8A1 HIS 214 HB3 0.16 0.07 -0.08 -0.04 3.20 3.30 3hj8A1 HIS 214 HD2 0.17 0.03 0.03 -0.04 6.97 7.15 3hj8A1 HIS 214 HE1 0.22 0.37 0.19 -0.04 7.75 8.49 3hj8A1 PRO 215 HA -0.13 0.14 0.23 -0.51 4.44 4.17 3hj8A1 PRO 215 HB2 -0.32 0.06 0.23 -0.04 2.28 2.20 3hj8A1 PRO 215 HB3 -0.11 0.02 0.05 -0.04 2.02 1.94 3hj8A1 PRO 215 HG2 -0.58 0.00 -0.02 -0.04 2.03 1.39 3hj8A1 PRO 215 HG3 -0.13 0.03 0.05 -0.04 2.03 1.94 3hj8A1 PRO 215 HD2 0.19 0.10 0.05 -0.04 3.68 3.97 3hj8A1 PRO 215 HD3 0.08 0.19 0.17 -0.04 3.65 4.05 3hj8A1 TRP 216 H -0.02 0.42 -0.22 -0.55 7.97 7.61 3hj8A1 TRP 216 HA -0.31 0.33 1.06 -0.75 4.62 4.94 3hj8A1 TRP 216 HB2 -1.60 -0.04 -0.06 -0.04 3.23 1.49 3hj8A1 TRP 216 HB3 -1.92 0.06 -0.18 -0.04 3.23 1.14 3hj8A1 TRP 216 HD1 -0.60 -0.04 -0.14 -0.04 7.22 6.40 3hj8A1 TRP 216 HE1 -0.03 -0.01 -0.08 -0.04 10.20 10.04 3hj8A1 TRP 216 HE3 -0.19 0.14 -0.41 -0.04 7.59 7.09 3hj8A1 TRP 216 HZ2 0.03 -0.03 -0.08 -0.04 7.44 7.33 3hj8A1 TRP 216 HZ3 0.02 0.26 -0.43 -0.04 7.13 6.93 3hj8A1 TRP 216 HH2 0.01 0.01 -0.11 -0.04 7.19 7.06 3hj8A1 ARG 217 H 0.24 1.00 0.42 -0.55 8.46 9.56 3hj8A1 ARG 217 HA 0.20 0.03 0.95 -0.75 4.34 4.76 3hj8A1 ARG 217 HB2 0.46 -0.09 0.15 -0.04 1.90 2.38 3hj8A1 ARG 217 HB3 0.28 0.12 0.06 -0.04 1.80 2.22 3hj8A1 ARG 217 HG2 0.11 -0.10 -0.10 -0.04 1.67 1.54 3hj8A1 ARG 217 HG3 0.31 0.02 -0.12 -0.04 1.67 1.85 3hj8A1 ARG 217 HD2 0.08 -0.03 -0.09 -0.04 3.22 3.14 3hj8A1 ARG 217 HD3 0.19 0.05 -0.07 -0.04 3.22 3.36 3hj8A1 PRO 218 HA 0.48 0.12 0.50 -0.51 4.44 5.03 3hj8A1 PRO 218 HB2 0.32 0.10 -0.10 -0.04 2.28 2.56 3hj8A1 PRO 218 HB3 0.23 0.05 -0.32 -0.04 2.02 1.95 3hj8A1 PRO 218 HG2 0.25 0.02 -0.08 -0.04 2.03 2.17 3hj8A1 PRO 218 HG3 -0.04 0.06 -0.02 -0.04 2.03 1.98 3hj8A1 PRO 218 HD2 0.18 -0.07 0.23 -0.04 3.68 3.97 3hj8A1 PRO 218 HD3 0.25 0.33 0.11 -0.04 3.65 4.30 3hj8A1 ALA 219 H 0.33 0.07 0.09 -0.55 8.40 8.34 3hj8A1 ALA 219 HA 0.21 0.13 0.21 -0.75 4.34 4.14 3hj8A1 ALA 219 HB3 0.21 0.00 -0.13 -0.04 1.41 1.46 3hj8A1 HIS 220 H -0.16 0.19 0.09 -0.55 8.41 7.98 3hj8A1 HIS 220 HA -0.28 0.30 0.86 -0.75 4.63 4.76 3hj8A1 HIS 220 HB2 -0.65 0.04 -0.12 -0.04 3.26 2.50 3hj8A1 HIS 220 HB3 -0.15 0.03 -0.43 -0.04 3.20 2.61 3hj8A1 HIS 220 HD2 -0.84 0.05 -0.32 -0.04 6.97 5.81 3hj8A1 HIS 220 HE1 0.24 -0.09 -0.05 -0.04 7.75 7.80 3hj8A1 LEU 221 H -0.40 0.57 0.34 -0.55 8.37 8.33 3hj8A1 LEU 221 HA -0.18 0.15 0.96 -0.75 4.35 4.53 3hj8A1 LEU 221 HB2 -0.39 -0.07 0.07 -0.04 1.64 1.21 3hj8A1 LEU 221 HB3 -0.26 0.05 0.01 -0.04 1.64 1.40 3hj8A1 LEU 221 HG -0.15 -0.00 -0.06 -0.04 1.64 1.39 3hj8A1 LEU 221 HD13 -0.35 -0.01 -0.11 -0.04 0.93 0.42 3hj8A1 LEU 221 HD23 -0.31 0.01 -0.06 -0.04 0.89 0.50 3hj8A1 HIS 222 H -0.26 0.62 0.36 -0.55 8.41 8.59 3hj8A1 HIS 222 HA -0.61 0.23 1.08 -0.75 4.63 4.58 3hj8A1 HIS 222 HB2 -2.07 0.18 0.31 -0.04 3.26 1.64 3hj8A1 HIS 222 HB3 -3.35 -0.05 -0.00 -0.04 3.20 -0.24 3hj8A1 HIS 222 HD2 -0.07 0.02 -0.07 -0.04 6.97 6.80 3hj8A1 HIS 222 HE1 0.01 -0.07 -0.19 -0.04 7.75 7.46 3hj8A1 LEU 223 H -0.38 0.72 0.30 -0.55 8.37 8.47 3hj8A1 LEU 223 HA -0.12 0.44 1.16 -0.75 4.35 5.07 3hj8A1 LEU 223 HB2 -0.20 -0.03 -0.08 -0.04 1.64 1.29 3hj8A1 LEU 223 HB3 -0.31 -0.02 -0.14 -0.04 1.64 1.13 3hj8A1 LEU 223 HG -0.24 0.18 -0.67 -0.04 1.64 0.87 3hj8A1 LEU 223 HD13 -0.26 0.01 -0.37 -0.04 0.93 0.27 3hj8A1 LEU 223 HD23 -0.14 -0.02 -0.22 -0.04 0.89 0.48 3hj8A1 ILE 224 H 0.21 0.51 0.30 -0.55 8.25 8.71 3hj8A1 ILE 224 HA -0.04 0.44 1.08 -0.75 4.18 4.91 3hj8A1 ILE 224 HB 0.10 -0.06 0.16 -0.04 1.89 2.06 3hj8A1 ILE 224 HG12 -0.01 0.01 0.07 -0.04 1.49 1.51 3hj8A1 ILE 224 HG13 0.30 0.00 -0.12 -0.04 1.21 1.35 3hj8A1 ILE 224 HG23 -0.03 -0.03 -0.19 -0.04 0.93 0.64 3hj8A1 ILE 224 HD13 -0.64 -0.02 -0.06 -0.04 0.88 0.12 3hj8A1 VAL 225 H -0.13 0.70 0.28 -0.55 8.24 8.53 3hj8A1 VAL 225 HA -0.15 0.38 1.20 -0.75 4.13 4.80 3hj8A1 VAL 225 HB -0.35 -0.01 0.08 -0.04 2.12 1.81 3hj8A1 VAL 225 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 3hj8A1 VAL 225 HG23 -1.19 -0.01 -0.20 -0.04 0.95 -0.49 3hj8A1 SER 226 H -0.03 0.61 0.37 -0.55 8.46 8.86 3hj8A1 SER 226 HA 0.00 0.16 0.87 -0.75 4.49 4.77 3hj8A1 SER 226 HB2 0.01 0.03 -0.00 -0.04 3.95 3.95 3hj8A1 SER 226 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 3hj8A1 ALA 227 H 0.02 0.29 0.12 -0.55 8.40 8.28 3hj8A1 ALA 227 HA 0.03 0.24 0.43 -0.75 4.34 4.28 3hj8A1 ALA 227 HB3 0.04 0.03 -0.17 -0.04 1.41 1.27 3hj8A1 PRO 228 HA 0.02 -0.02 0.47 -0.51 4.44 4.39 3hj8A1 PRO 228 HB2 0.02 0.01 0.11 -0.04 2.28 2.38 3hj8A1 PRO 228 HB3 0.01 -0.02 0.10 -0.04 2.02 2.08 3hj8A1 PRO 228 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 3hj8A1 PRO 228 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 3hj8A1 PRO 228 HD2 0.03 0.14 0.05 -0.04 3.68 3.85 3hj8A1 PRO 228 HD3 0.03 0.39 -0.03 -0.04 3.65 4.00 3hj8A1 GLY 229 H 0.01 0.13 0.29 -0.55 8.43 8.32 3hj8A1 GLY 229 HA2 0.01 -0.04 0.34 -0.51 4.01 3.82 3hj8A1 GLY 229 HA3 0.02 0.12 0.57 -0.51 4.01 4.21 3hj8A1 LYS 230 H 0.02 0.50 0.03 -0.55 8.42 8.42 3hj8A1 LYS 230 HA 0.02 0.04 1.04 -0.75 4.32 4.66 3hj8A1 LYS 230 HB2 0.03 -0.12 -0.10 -0.04 1.87 1.64 3hj8A1 LYS 230 HB3 0.03 0.19 -0.13 -0.04 1.79 1.84 3hj8A1 LYS 230 HG2 0.03 0.01 -0.61 -0.04 1.46 0.84 3hj8A1 LYS 230 HG3 0.04 -0.03 -0.29 -0.04 1.46 1.14 3hj8A1 LYS 230 HD2 0.03 0.05 -0.39 -0.04 1.69 1.35 3hj8A1 LYS 230 HD3 0.03 0.01 -0.07 -0.04 1.68 1.60 3hj8A1 LYS 230 HE2 0.02 -0.07 -0.09 -0.04 2.99 2.81 3hj8A1 LYS 230 HE3 0.02 0.05 -0.17 -0.04 2.99 2.85 3hj8A1 GLU 231 H 0.02 0.49 -0.17 -0.55 8.60 8.39 3hj8A1 GLU 231 HA 0.01 -0.04 0.66 -0.75 4.29 4.17 3hj8A1 GLU 231 HB2 0.02 0.00 -0.04 -0.04 2.09 2.03 3hj8A1 GLU 231 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.92 3hj8A1 GLU 231 HG2 0.02 0.22 -0.15 -0.04 2.34 2.39 3hj8A1 GLU 231 HG3 0.01 -0.09 0.01 -0.04 2.34 2.24 3hj8A1 SER 232 H 0.01 0.04 0.16 -0.55 8.46 8.12 3hj8A1 SER 232 HA 0.00 0.20 0.47 -0.75 4.49 4.41 3hj8A1 SER 232 HB2 -0.00 -0.06 0.01 -0.04 3.95 3.86 3hj8A1 SER 232 HB3 -0.02 0.00 -0.06 -0.04 3.93 3.82 3hj8A1 VAL 233 H -0.03 0.47 0.30 -0.55 8.24 8.42 3hj8A1 VAL 233 HA 0.01 0.13 0.80 -0.75 4.13 4.32 3hj8A1 VAL 233 HB 0.04 0.06 -0.07 -0.04 2.12 2.11 3hj8A1 VAL 233 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 3hj8A1 VAL 233 HG23 0.06 0.04 -0.21 -0.04 0.95 0.80 3hj8A1 THR 234 H 0.00 0.19 0.13 -0.55 8.28 8.06 3hj8A1 THR 234 HA -0.01 0.23 0.99 -0.75 4.39 4.85 3hj8A1 THR 234 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 3hj8A1 THR 234 HG23 0.08 0.02 -0.15 -0.04 1.22 1.13 3hj8A1 THR 235 H -0.08 0.64 0.34 -0.55 8.28 8.64 3hj8A1 THR 235 HA -0.02 -0.11 0.78 -0.75 4.39 4.28 3hj8A1 THR 235 HB 0.05 0.02 -0.32 -0.04 4.32 4.03 3hj8A1 THR 235 HG23 0.04 0.01 -0.23 -0.04 1.22 1.00 3hj8A1 GLN 236 H -0.12 0.24 0.11 -0.55 8.47 8.16 3hj8A1 GLN 236 HA -0.44 0.33 0.95 -0.75 4.36 4.44 3hj8A1 GLN 236 HB2 -0.32 -0.05 -0.01 -0.04 2.15 1.73 3hj8A1 GLN 236 HB3 -0.80 0.01 -0.03 -0.04 2.02 1.15 3hj8A1 GLN 236 HG2 -0.75 0.06 -0.02 -0.04 2.40 1.64 3hj8A1 GLN 236 HG3 -0.24 -0.00 -0.42 -0.04 2.39 1.69 3hj8A1 GLN 236 HE21 -0.07 -0.17 -0.22 -0.04 6.97 6.47 3hj8A1 GLN 236 HE22 -0.03 0.58 -0.21 -0.04 7.69 7.99 3hj8A1 LEU 237 H -0.59 0.51 0.30 -0.55 8.37 8.04 3hj8A1 LEU 237 HA -0.45 0.32 1.06 -0.75 4.35 4.53 3hj8A1 LEU 237 HB2 -0.47 -0.09 0.07 -0.04 1.64 1.12 3hj8A1 LEU 237 HB3 -0.46 0.03 -0.02 -0.04 1.64 1.15 3hj8A1 LEU 237 HG -0.35 -0.04 -0.43 -0.04 1.64 0.79 3hj8A1 LEU 237 HD13 -0.36 -0.02 -0.18 -0.04 0.93 0.33 3hj8A1 LEU 237 HD23 -0.69 0.04 -0.01 -0.04 0.89 0.19 3hj8A1 TYR 238 H -0.21 0.83 0.40 -0.55 8.29 8.76 3hj8A1 TYR 238 HA -0.44 0.33 0.89 -0.75 4.56 4.58 3hj8A1 TYR 238 HB2 -0.11 -0.03 -0.03 -0.04 3.06 2.85 3hj8A1 TYR 238 HB3 -0.05 -0.03 0.11 -0.04 2.98 2.97 3hj8A1 TYR 238 HD2 -0.04 0.14 -0.19 -0.04 7.15 7.02 3hj8A1 TYR 238 HE2 -0.13 0.02 -0.12 -0.04 6.85 6.58 3hj8A1 PHE 239 H 0.15 0.25 0.15 -0.55 8.34 8.34 3hj8A1 PHE 239 HA 0.05 0.30 1.00 -0.75 4.62 5.21 3hj8A1 PHE 239 HB2 0.03 -0.06 0.08 -0.04 3.15 3.16 3hj8A1 PHE 239 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.97 3hj8A1 PHE 239 HD2 0.02 0.02 -0.12 -0.04 7.28 7.15 3hj8A1 PHE 239 HE2 -0.08 -0.03 -0.26 -0.04 7.38 6.97 3hj8A1 PHE 239 HZ -0.18 0.01 -0.14 -0.04 7.32 6.97 3hj8A1 LYS 240 H 0.15 0.63 0.29 -0.55 8.42 8.94 3hj8A1 LYS 240 HA 0.06 0.04 0.11 -0.75 4.32 3.78 3hj8A1 LYS 240 HB2 0.07 0.14 0.11 -0.04 1.87 2.15 3hj8A1 LYS 240 HB3 0.06 -0.10 0.16 -0.04 1.79 1.87 3hj8A1 LYS 240 HG2 0.03 0.01 -0.13 -0.04 1.46 1.32 3hj8A1 LYS 240 HG3 0.03 0.02 -0.04 -0.04 1.46 1.43 3hj8A1 LYS 240 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 3hj8A1 LYS 240 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3hj8A1 LYS 240 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3hj8A1 LYS 240 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 3hj8A1 GLY 241 H 0.06 0.06 0.01 -0.55 8.43 8.02 3hj8A1 GLY 241 HA2 -0.00 0.03 0.42 -0.51 4.01 3.95 3hj8A1 GLY 241 HA3 0.00 -0.04 0.31 -0.51 4.01 3.77 3hj8A1 GLY 242 H 0.09 0.08 -0.33 -0.55 8.43 7.73 3hj8A1 GLY 242 HA2 0.02 -0.14 0.29 -0.51 4.01 3.66 3hj8A1 GLY 242 HA3 0.11 0.10 0.34 -0.51 4.01 4.06 3hj8A1 GLU 243 H -0.11 0.05 0.13 -0.55 8.60 8.13 3hj8A1 GLU 243 HA -0.29 0.16 0.76 -0.75 4.29 4.16 3hj8A1 GLU 243 HB2 -0.39 0.01 0.13 -0.04 2.09 1.80 3hj8A1 GLU 243 HB3 -1.08 0.03 -0.00 -0.04 1.99 0.90 3hj8A1 GLU 243 HG2 -0.77 0.02 0.04 -0.04 2.34 1.59 3hj8A1 GLU 243 HG3 -0.77 -0.11 0.13 -0.04 2.34 1.56 3hj8A1 TRP 244 H -0.69 0.16 0.11 -0.55 7.97 7.00 3hj8A1 TRP 244 HA -0.03 0.03 0.20 -0.75 4.62 4.07 3hj8A1 TRP 244 HB2 0.12 0.10 -0.25 -0.04 3.23 3.15 3hj8A1 TRP 244 HB3 0.18 0.12 -0.15 -0.04 3.23 3.34 3hj8A1 TRP 244 HD1 -0.00 0.08 -0.34 -0.04 7.22 6.92 3hj8A1 TRP 244 HE1 -1.09 0.02 -0.14 -0.04 10.20 8.96 3hj8A1 TRP 244 HE3 -0.44 0.05 -0.01 -0.04 7.59 7.15 3hj8A1 TRP 244 HZ2 -1.11 0.01 -0.07 -0.04 7.44 6.23 3hj8A1 TRP 244 HZ3 -0.66 0.03 -0.02 -0.04 7.13 6.44 3hj8A1 TRP 244 HH2 -0.25 0.02 -0.04 -0.04 7.19 6.88 3hj8A1 ILE 245 H 0.00 0.17 -0.60 -0.55 8.25 7.28 3hj8A1 ILE 245 HA 0.04 0.08 0.22 -0.75 4.18 3.76 3hj8A1 ILE 245 HB 0.03 0.33 -0.06 -0.04 1.89 2.14 3hj8A1 ILE 245 HG12 0.02 0.14 -0.10 -0.04 1.49 1.51 3hj8A1 ILE 245 HG13 -0.04 -0.07 -0.09 -0.04 1.21 0.97 3hj8A1 ILE 245 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3hj8A1 ILE 245 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.79 3hj8A1 ASP 246 H 0.03 0.02 -0.26 -0.55 8.40 7.64 3hj8A1 ASP 246 HA -0.01 0.21 0.65 -0.75 4.63 4.73 3hj8A1 ASP 246 HB2 -0.00 -0.03 0.00 -0.04 2.71 2.64 3hj8A1 ASP 246 HB3 0.00 0.02 0.12 -0.04 2.70 2.81 3hj8A1 SER 247 H 0.15 0.21 -0.63 -0.55 8.46 7.63 3hj8A1 SER 247 HA 0.13 0.19 0.53 -0.75 4.49 4.59 3hj8A1 SER 247 HB2 0.49 0.04 0.13 -0.04 3.95 4.57 3hj8A1 SER 247 HB3 0.20 0.07 -0.13 -0.04 3.93 4.03 3hj8A1 ASP 248 H 0.06 0.13 -0.08 -0.55 8.40 7.96 3hj8A1 ASP 248 HA 0.15 0.17 0.68 -0.75 4.63 4.88 3hj8A1 ASP 248 HB2 -0.04 0.19 0.14 -0.04 2.71 2.96 3hj8A1 ASP 248 HB3 -0.06 -0.08 0.18 -0.04 2.70 2.69 3hj8A1 VAL 249 H 0.03 0.46 0.38 -0.55 8.24 8.56 3hj8A1 VAL 249 HA -0.08 0.10 0.40 -0.75 4.13 3.80 3hj8A1 VAL 249 HB -0.20 0.18 0.25 -0.04 2.12 2.31 3hj8A1 VAL 249 HG13 -0.10 -0.02 -0.19 -0.04 0.97 0.62 3hj8A1 VAL 249 HG23 -0.10 -0.02 0.03 -0.04 0.95 0.82 3hj8A1 ALA 250 H -0.07 -0.02 -0.23 -0.55 8.40 7.53 3hj8A1 ALA 250 HA -0.22 0.61 0.86 -0.75 4.34 4.83 3hj8A1 ALA 250 HB3 -0.08 -0.03 0.04 -0.04 1.41 1.30 3hj8A1 SER 251 H -0.11 0.39 -0.43 -0.55 8.46 7.76 3hj8A1 SER 251 HA -0.14 0.04 0.30 -0.75 4.49 3.94 3hj8A1 SER 251 HB2 -1.00 0.08 -0.01 -0.04 3.95 2.98 3hj8A1 SER 251 HB3 -0.43 -0.04 0.16 -0.04 3.93 3.57 3hj8A1 ALA 252 H -0.08 -0.02 -0.22 -0.55 8.40 7.53 3hj8A1 ALA 252 HA 0.01 0.19 0.55 -0.75 4.34 4.34 3hj8A1 ALA 252 HB3 0.01 0.00 -0.05 -0.04 1.41 1.33 3hj8A1 THR 253 H -0.14 0.03 -0.19 -0.55 8.28 7.43 3hj8A1 THR 253 HA -0.53 0.12 0.49 -0.75 4.39 3.72 3hj8A1 THR 253 HB -0.36 0.07 -0.11 -0.04 4.32 3.88 3hj8A1 THR 253 HG23 -0.80 0.01 -0.02 -0.04 1.22 0.36 3hj8A1 LYS 254 H -0.04 0.27 0.17 -0.55 8.42 8.27 3hj8A1 LYS 254 HA -0.02 0.23 0.75 -0.75 4.32 4.53 3hj8A1 LYS 254 HB2 0.06 0.03 0.05 -0.04 1.87 1.97 3hj8A1 LYS 254 HB3 0.04 -0.09 0.06 -0.04 1.79 1.76 3hj8A1 LYS 254 HG2 0.02 0.00 -0.02 -0.04 1.46 1.43 3hj8A1 LYS 254 HG3 0.02 0.03 -0.55 -0.04 1.46 0.91 3hj8A1 LYS 254 HD2 0.06 0.16 -0.01 -0.04 1.69 1.86 3hj8A1 LYS 254 HD3 0.05 -0.10 -0.01 -0.04 1.68 1.59 3hj8A1 LYS 254 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.89 3hj8A1 LYS 254 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.91 3hj8A1 PRO 255 HA 0.01 0.10 0.32 -0.51 4.44 4.36 3hj8A1 PRO 255 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 3hj8A1 PRO 255 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 3hj8A1 PRO 255 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 3hj8A1 PRO 255 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 3hj8A1 PRO 255 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 3hj8A1 PRO 255 HD3 -0.01 0.21 0.21 -0.04 3.65 4.03 3hj8A1 GLU 256 H 0.04 0.11 -0.25 -0.55 8.60 7.96 3hj8A1 GLU 256 HA 0.07 0.10 0.46 -0.75 4.29 4.16 3hj8A1 GLU 256 HB2 0.07 0.01 0.02 -0.04 2.09 2.16 3hj8A1 GLU 256 HB3 0.09 0.02 0.11 -0.04 1.99 2.18 3hj8A1 GLU 256 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 3hj8A1 GLU 256 HG3 0.04 0.00 0.03 -0.04 2.34 2.38 3hj8A1 LEU 257 H 0.08 0.42 -0.53 -0.55 8.37 7.79 3hj8A1 LEU 257 HA 0.04 0.21 0.84 -0.75 4.35 4.68 3hj8A1 LEU 257 HB2 0.23 -0.05 0.15 -0.04 1.64 1.93 3hj8A1 LEU 257 HB3 -0.03 0.21 0.37 -0.04 1.64 2.14 3hj8A1 LEU 257 HG 0.10 -0.23 -0.23 -0.04 1.64 1.24 3hj8A1 LEU 257 HD13 0.11 0.01 -0.03 -0.04 0.93 0.98 3hj8A1 LEU 257 HD23 0.07 0.06 -0.10 -0.04 0.89 0.88 3hj8A1 ILE 258 H 0.07 0.38 -0.24 -0.55 8.25 7.91 3hj8A1 ILE 258 HA 0.03 0.04 0.72 -0.75 4.18 4.21 3hj8A1 ILE 258 HB 0.04 0.07 0.08 -0.04 1.89 2.05 3hj8A1 ILE 258 HG12 0.04 -0.04 -0.19 -0.04 1.49 1.26 3hj8A1 ILE 258 HG13 0.04 0.02 -0.16 -0.04 1.21 1.07 3hj8A1 ILE 258 HG23 0.05 -0.02 -0.33 -0.04 0.93 0.59 3hj8A1 ILE 258 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 3hj8A1 LEU 259 H -0.11 0.86 0.25 -0.55 8.37 8.81 3hj8A1 LEU 259 HA 0.08 0.09 0.64 -0.75 4.35 4.41 3hj8A1 LEU 259 HB2 -0.01 -0.00 0.11 -0.04 1.64 1.69 3hj8A1 LEU 259 HB3 0.12 -0.08 -0.04 -0.04 1.64 1.60 3hj8A1 LEU 259 HG -0.25 0.11 -0.00 -0.04 1.64 1.46 3hj8A1 LEU 259 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.57 3hj8A1 LEU 259 HD23 0.06 -0.00 -0.16 -0.04 0.89 0.75 3hj8A1 ASP 260 H 0.09 0.21 0.07 -0.55 8.40 8.22 3hj8A1 ASP 260 HA 0.10 0.08 0.88 -0.75 4.63 4.93 3hj8A1 ASP 260 HB2 0.06 0.04 -0.01 -0.04 2.71 2.76 3hj8A1 ASP 260 HB3 0.06 -0.01 0.22 -0.04 2.70 2.92 3hj8A1 PRO 261 HA 0.12 0.22 0.54 -0.51 4.44 4.81 3hj8A1 PRO 261 HB2 0.08 -0.02 -0.13 -0.04 2.28 2.16 3hj8A1 PRO 261 HB3 0.12 0.02 -0.24 -0.04 2.02 1.87 3hj8A1 PRO 261 HG2 0.23 0.03 -0.09 -0.04 2.03 2.17 3hj8A1 PRO 261 HG3 0.29 0.05 -0.16 -0.04 2.03 2.17 3hj8A1 PRO 261 HD2 0.15 0.03 0.10 -0.04 3.68 3.92 3hj8A1 PRO 261 HD3 0.22 0.25 -0.52 -0.04 3.65 3.57 3hj8A1 LYS 262 H 0.11 0.67 0.43 -0.55 8.42 9.08 3hj8A1 LYS 262 HA 0.06 0.12 0.87 -0.75 4.32 4.61 3hj8A1 LYS 262 HB2 0.07 -0.01 0.13 -0.04 1.87 2.02 3hj8A1 LYS 262 HB3 0.04 -0.02 0.08 -0.04 1.79 1.85 3hj8A1 LYS 262 HG2 0.05 0.12 0.04 -0.04 1.46 1.63 3hj8A1 LYS 262 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 3hj8A1 LYS 262 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 3hj8A1 LYS 262 HD3 0.04 0.14 -0.23 -0.04 1.68 1.60 3hj8A1 LYS 262 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 3hj8A1 LYS 262 HE3 0.04 0.26 -0.06 -0.04 2.99 3.20 3hj8A1 THR 263 H 0.06 0.15 0.16 -0.55 8.28 8.10 3hj8A1 THR 263 HA 0.16 0.29 1.02 -0.75 4.39 5.11 3hj8A1 THR 263 HB 0.04 -0.01 -0.13 -0.04 4.32 4.18 3hj8A1 THR 263 HG23 0.03 -0.02 0.04 -0.04 1.22 1.24 3hj8A1 GLY 264 H 0.25 0.80 0.31 -0.55 8.43 9.25 3hj8A1 GLY 264 HA2 0.02 0.14 0.51 -0.51 4.01 4.17 3hj8A1 GLY 264 HA3 0.17 -0.03 0.38 -0.51 4.01 4.01 3hj8A1 ASP 265 H 0.01 0.17 0.19 -0.55 8.40 8.23 3hj8A1 ASP 265 HA 0.02 0.20 0.52 -0.75 4.63 4.62 3hj8A1 ASP 265 HB2 0.00 -0.01 0.08 -0.04 2.71 2.75 3hj8A1 ASP 265 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 3hj8A1 ASP 266 H 0.07 -0.00 -0.11 -0.55 8.40 7.81 3hj8A1 ASP 266 HA 0.04 0.18 0.67 -0.75 4.63 4.76 3hj8A1 ASP 266 HB2 0.07 0.08 0.07 -0.04 2.71 2.89 3hj8A1 ASP 266 HB3 0.07 0.01 0.08 -0.04 2.70 2.82 3hj8A1 GLY 267 H 0.07 0.25 -0.72 -0.55 8.43 7.48 3hj8A1 GLY 267 HA2 0.04 0.14 0.25 -0.51 4.01 3.93 3hj8A1 GLY 267 HA3 0.03 0.08 0.43 -0.51 4.01 4.04 3hj8A1 LYS 268 H 0.12 -0.15 -0.27 -0.55 8.42 7.57 3hj8A1 LYS 268 HA -0.04 0.26 0.72 -0.75 4.32 4.52 3hj8A1 LYS 268 HB2 0.00 -0.16 -0.04 -0.04 1.87 1.63 3hj8A1 LYS 268 HB3 -0.29 0.10 -0.08 -0.04 1.79 1.47 3hj8A1 LYS 268 HG2 -0.04 0.10 -0.02 -0.04 1.46 1.45 3hj8A1 LYS 268 HG3 0.02 0.04 -0.23 -0.04 1.46 1.25 3hj8A1 LYS 268 HD2 0.07 -0.10 -0.07 -0.04 1.69 1.55 3hj8A1 LYS 268 HD3 -0.06 0.01 -0.09 -0.04 1.68 1.50 3hj8A1 LYS 268 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 3hj8A1 LYS 268 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 3hj8A1 ASN 269 H -0.11 0.81 0.27 -0.55 8.53 8.95 3hj8A1 ASN 269 HA 0.05 0.13 0.79 -0.75 4.76 4.98 3hj8A1 ASN 269 HB2 -0.07 0.12 0.12 -0.04 2.88 3.01 3hj8A1 ASN 269 HB3 -0.00 -0.04 -0.13 -0.04 2.79 2.58 3hj8A1 ASN 269 HD21 -0.03 -0.01 -0.12 -0.04 7.03 6.83 3hj8A1 ASN 269 HD22 -0.04 0.06 -0.09 -0.04 7.74 7.62 3hj8A1 TYR 270 H 0.20 0.87 0.35 -0.55 8.29 9.16 3hj8A1 TYR 270 HA 0.05 0.23 1.03 -0.75 4.56 5.12 3hj8A1 TYR 270 HB2 0.02 0.08 0.15 -0.04 3.06 3.27 3hj8A1 TYR 270 HB3 0.01 -0.02 -0.04 -0.04 2.98 2.90 3hj8A1 TYR 270 HD2 0.02 0.10 -0.05 -0.04 7.15 7.17 3hj8A1 TYR 270 HE2 0.02 -0.09 -0.06 -0.04 6.85 6.68 3hj8A1 VAL 271 H 0.12 0.73 0.38 -0.55 8.24 8.93 3hj8A1 VAL 271 HA 0.09 0.11 0.83 -0.75 4.13 4.41 3hj8A1 VAL 271 HB 0.17 -0.06 -0.26 -0.04 2.12 1.93 3hj8A1 VAL 271 HG13 0.29 0.02 -0.19 -0.04 0.97 1.05 3hj8A1 VAL 271 HG23 0.13 0.04 -0.09 -0.04 0.95 0.99 3hj8A1 THR 272 H 0.01 0.21 0.19 -0.55 8.28 8.13 3hj8A1 THR 272 HA -0.23 0.47 1.05 -0.75 4.39 4.94 3hj8A1 THR 272 HB -0.06 -0.02 0.08 -0.04 4.32 4.27 3hj8A1 THR 272 HG23 -0.14 -0.02 -0.18 -0.04 1.22 0.83 3hj8A1 TYR 273 H -0.31 0.75 0.38 -0.55 8.29 8.56 3hj8A1 TYR 273 HA -0.15 0.06 0.63 -0.75 4.56 4.34 3hj8A1 TYR 273 HB2 -0.01 0.01 -0.23 -0.04 3.06 2.78 3hj8A1 TYR 273 HB3 -0.02 -0.02 -0.07 -0.04 2.98 2.83 3hj8A1 TYR 273 HD2 -0.46 -0.06 -0.27 -0.04 7.15 6.32 3hj8A1 TYR 273 HE2 -0.16 0.05 -0.03 -0.04 6.85 6.67 3hj8A1 ASN 274 H -0.59 0.17 0.14 -0.55 8.53 7.71 3hj8A1 ASN 274 HA -0.10 0.09 1.00 -0.75 4.76 5.00 3hj8A1 ASN 274 HB2 -0.22 -0.01 0.04 -0.04 2.88 2.65 3hj8A1 ASN 274 HB3 -0.08 0.19 0.06 -0.04 2.79 2.92 3hj8A1 ASN 274 HD21 -0.12 -0.03 -0.07 -0.04 7.03 6.78 3hj8A1 ASN 274 HD22 -0.13 0.05 -0.04 -0.04 7.74 7.58 3hj8A1 PHE 275 H 0.20 0.48 0.29 -0.55 8.34 8.76 3hj8A1 PHE 275 HA 0.15 0.15 0.94 -0.75 4.62 5.11 3hj8A1 PHE 275 HB2 0.17 -0.05 0.10 -0.04 3.15 3.32 3hj8A1 PHE 275 HB3 0.13 0.03 -0.08 -0.04 3.06 3.09 3hj8A1 PHE 275 HD2 0.25 -0.01 -0.13 -0.04 7.28 7.35 3hj8A1 PHE 275 HE2 0.13 0.02 -0.22 -0.04 7.38 7.27 3hj8A1 PHE 275 HZ 0.02 -0.00 -0.24 -0.04 7.32 7.06 3hj8A1 VAL 276 H 0.19 0.15 0.13 -0.55 8.24 8.16 3hj8A1 VAL 276 HA 0.09 0.33 0.77 -0.75 4.13 4.56 3hj8A1 VAL 276 HB 0.06 -0.19 0.17 -0.04 2.12 2.12 3hj8A1 VAL 276 HG13 0.03 0.07 -0.27 -0.04 0.97 0.76 3hj8A1 VAL 276 HG23 -0.00 0.03 -0.16 -0.04 0.95 0.77 3hj8A1 LEU 277 H 0.09 0.65 0.20 -0.55 8.37 8.76 3hj8A1 LEU 277 HA 0.08 0.14 0.74 -0.75 4.35 4.55 3hj8A1 LEU 277 HB2 0.06 -0.06 -0.04 -0.04 1.64 1.56 3hj8A1 LEU 277 HB3 0.05 0.14 -0.07 -0.04 1.64 1.72 3hj8A1 LEU 277 HG 0.10 -0.00 -0.20 -0.04 1.64 1.50 3hj8A1 LEU 277 HD13 0.04 -0.02 -0.41 -0.04 0.93 0.50 3hj8A1 LEU 277 HD23 0.06 0.02 -0.23 -0.04 0.89 0.69 3hj8A1 ASP 278 H 0.04 0.25 0.20 -0.55 8.40 8.35 3hj8A1 ASP 278 HA 0.03 0.08 0.79 -0.75 4.63 4.77 3hj8A1 ASP 278 HB2 0.03 0.07 0.21 -0.04 2.71 2.97 3hj8A1 ASP 278 HB3 0.02 0.20 0.15 -0.04 2.70 3.03 3hj8A1 PRO 279 HA 0.02 0.14 0.69 -0.51 4.44 4.78 3hj8A1 PRO 279 HB2 0.02 0.04 0.04 -0.04 2.28 2.33 3hj8A1 PRO 279 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 3hj8A1 PRO 279 HG2 0.02 0.11 0.12 -0.04 2.03 2.23 3hj8A1 PRO 279 HG3 0.02 -0.00 0.12 -0.04 2.03 2.12 3hj8A1 PRO 279 HD2 0.02 0.11 0.29 -0.04 3.68 4.06 3hj8A1 PRO 279 HD3 0.02 0.07 0.25 -0.04 3.65 3.96 3hj8A1 ALA 280 H 0.02 0.55 0.13 -0.55 8.40 8.55 3hj8A1 ALA 280 HA 0.01 0.15 0.35 -0.75 4.34 4.10 3hj8A1 ALA 280 HB3 0.01 0.01 -0.27 -0.04 1.41 1.12