============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 3 0.900 9.978 27.768 28.465 -99.200 -91.000 TRP 9 1.040 7.315 14.506 15.309 -99.200 -91.000 TRP6 9 1.020 9.669 14.491 15.385 -99.200 -91.000 HIS 11 0.900 4.498 10.805 14.655 -99.200 -91.000 TYR 29 0.840 24.614 9.741 20.772 -99.200 -91.000 TYR 42 0.840 0.486 14.545 20.723 -99.200 -91.000 HIS 59 0.900 -6.607 19.238 22.301 -99.200 -91.000 TYR 68 0.840 2.148 25.409 19.370 -99.200 -91.000 TYR 69 0.840 10.095 27.295 17.634 -99.200 -91.000 TRP 84 1.040 -10.913 7.809 3.207 -99.200 -91.000 TRP6 84 1.020 -10.235 6.885 1.154 -99.200 -91.000 HIS 90 0.900 -11.470 15.699 17.335 -99.200 -91.000 TYR 115 0.840 8.913 19.220 -1.083 -99.200 -91.000 PHE 152 1.000 13.627 17.249 12.915 -99.200 -91.000 HIS 158 0.900 19.873 28.776 11.133 -99.200 -91.000 PHE 176 1.000 21.327 21.536 7.360 -99.200 -91.000 TYR 177 0.840 17.630 19.411 2.303 -99.200 -91.000 HIS 182 0.900 26.564 14.165 -11.476 -99.200 -91.000 HIS 190 0.900 34.904 5.248 -12.546 -99.200 -91.000 PHE 191 1.000 27.580 12.438 -15.579 -99.200 -91.000 PHE 196 1.000 27.638 6.848 -18.282 -99.200 -91.000 PHE 200 1.000 21.847 -2.120 -10.192 -99.200 -91.000 PHE 209 1.000 33.880 1.531 -14.978 -99.200 -91.000 TYR 212 0.840 22.749 9.938 -16.336 -99.200 -91.000 TYR 222 0.840 19.639 21.307 -6.421 -99.200 -91.000 PHE 230 1.000 21.351 9.351 4.454 -99.200 -91.000 TRP 235 1.040 27.146 8.146 -0.721 -99.200 -91.000 TRP6 235 1.020 26.194 9.124 -2.643 -99.200 -91.000 HIS 241 0.900 19.380 1.142 -5.752 -99.200 -91.000 PHE 251 1.000 10.890 10.167 -3.750 -99.200 -91.000 TRP 252 1.040 7.254 8.793 -3.375 -99.200 -91.000 TRP6 252 1.020 8.322 6.753 -2.953 -99.200 -91.000 PHE 258 1.000 11.871 5.335 -7.591 -99.200 -91.000 TYR 259 0.840 16.313 -0.193 -10.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3xA1 LYS 4 H 0.03 0.07 0.07 -0.55 8.42 8.03 3h3xA1 LYS 4 HA 0.06 0.01 0.46 -0.75 4.32 4.10 3h3xA1 LYS 4 HB2 0.04 -0.03 0.07 -0.04 1.87 1.90 3h3xA1 LYS 4 HB3 0.03 -0.06 0.12 -0.04 1.79 1.84 3h3xA1 LYS 4 HG2 0.03 -0.01 -0.14 -0.04 1.46 1.30 3h3xA1 LYS 4 HG3 0.05 0.26 -0.28 -0.04 1.46 1.45 3h3xA1 LYS 4 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 3h3xA1 LYS 4 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 3h3xA1 LYS 4 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 3h3xA1 LYS 4 HE3 0.04 0.17 0.00 -0.04 2.99 3.16 3h3xA1 HIS 5 H 0.16 0.06 0.18 -0.55 8.41 8.26 3h3xA1 HIS 5 HA 0.03 0.01 0.51 -0.75 4.63 4.42 3h3xA1 HIS 5 HB2 0.03 -0.02 0.13 -0.04 3.26 3.36 3h3xA1 HIS 5 HB3 0.03 -0.03 0.13 -0.04 3.20 3.28 3h3xA1 HIS 5 HD2 0.04 -0.05 0.02 -0.04 6.97 6.93 3h3xA1 HIS 5 HE1 0.06 -0.02 -0.08 -0.04 7.75 7.67 3h3xA1 ARG 6 H -0.25 0.09 0.11 -0.55 8.46 7.86 3h3xA1 ARG 6 HA -0.05 0.25 0.73 -0.75 4.34 4.52 3h3xA1 ARG 6 HB2 -0.10 -0.12 -0.21 -0.04 1.90 1.43 3h3xA1 ARG 6 HB3 -0.05 -0.05 -0.59 -0.04 1.80 1.06 3h3xA1 ARG 6 HG2 -0.02 0.19 -0.38 -0.04 1.67 1.42 3h3xA1 ARG 6 HG3 -0.03 0.02 -0.23 -0.04 1.67 1.38 3h3xA1 ARG 6 HD2 -0.01 0.15 -0.58 -0.04 3.22 2.74 3h3xA1 ARG 6 HD3 -0.00 0.04 -0.36 -0.04 3.22 2.86 3h3xA1 PRO 7 HA 0.13 0.06 0.37 -0.51 4.44 4.49 3h3xA1 PRO 7 HB2 0.09 -0.07 -0.03 -0.04 2.28 2.23 3h3xA1 PRO 7 HB3 0.22 0.06 0.05 -0.04 2.02 2.31 3h3xA1 PRO 7 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 3h3xA1 PRO 7 HG3 0.08 0.07 0.09 -0.04 2.03 2.23 3h3xA1 PRO 7 HD2 -0.00 0.32 0.38 -0.04 3.68 4.34 3h3xA1 PRO 7 HD3 0.01 0.20 0.29 -0.04 3.65 4.10 3h3xA1 SER 8 H 0.19 0.23 0.22 -0.55 8.46 8.56 3h3xA1 SER 8 HA 0.11 0.19 0.63 -0.75 4.49 4.67 3h3xA1 SER 8 HB2 0.15 0.01 0.17 -0.04 3.95 4.24 3h3xA1 SER 8 HB3 0.22 0.20 0.33 -0.04 3.93 4.65 3h3xA1 VAL 9 H 0.15 0.66 0.39 -0.55 8.24 8.89 3h3xA1 VAL 9 HA 0.27 0.21 1.02 -0.75 4.13 4.88 3h3xA1 VAL 9 HB 0.18 -0.07 0.07 -0.04 2.12 2.26 3h3xA1 VAL 9 HG13 0.24 -0.03 -0.29 -0.04 0.97 0.84 3h3xA1 VAL 9 HG23 0.11 0.03 -0.23 -0.04 0.95 0.82 3h3xA1 VAL 10 H 0.23 0.77 0.29 -0.55 8.24 8.98 3h3xA1 VAL 10 HA 0.20 0.03 0.93 -0.75 4.13 4.54 3h3xA1 VAL 10 HB 0.01 0.07 0.12 -0.04 2.12 2.28 3h3xA1 VAL 10 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 3h3xA1 VAL 10 HG23 -0.23 0.01 -0.14 -0.04 0.95 0.55 3h3xA1 TRP 11 H 0.42 0.48 0.25 -0.55 7.97 8.58 3h3xA1 TRP 11 HA 0.06 0.28 1.02 -0.75 4.62 5.23 3h3xA1 TRP 11 HB2 0.08 0.01 0.01 -0.04 3.23 3.28 3h3xA1 TRP 11 HB3 0.07 0.04 0.30 -0.04 3.23 3.60 3h3xA1 TRP 11 HD1 -0.37 0.05 -0.59 -0.04 7.22 6.27 3h3xA1 TRP 11 HE1 -0.47 -0.12 -0.13 -0.04 10.20 9.44 3h3xA1 TRP 11 HE3 0.11 0.07 -0.07 -0.04 7.59 7.65 3h3xA1 TRP 11 HZ2 -0.21 -0.14 -0.21 -0.04 7.44 6.84 3h3xA1 TRP 11 HZ3 0.22 0.05 -0.07 -0.04 7.13 7.29 3h3xA1 TRP 11 HH2 -0.28 0.01 -0.05 -0.04 7.19 6.83 3h3xA1 LEU 12 H 0.10 0.75 0.38 -0.55 8.37 9.06 3h3xA1 LEU 12 HA 0.35 0.12 0.90 -0.75 4.35 4.97 3h3xA1 LEU 12 HB2 0.08 -0.02 0.04 -0.04 1.64 1.69 3h3xA1 LEU 12 HB3 0.13 0.01 -0.06 -0.04 1.64 1.67 3h3xA1 LEU 12 HG 0.07 0.06 -0.18 -0.04 1.64 1.55 3h3xA1 LEU 12 HD13 0.01 0.01 -0.16 -0.04 0.93 0.76 3h3xA1 LEU 12 HD23 0.04 0.02 -0.19 -0.04 0.89 0.71 3h3xA1 HIS 13 H 0.35 0.22 0.17 -0.55 8.41 8.60 3h3xA1 HIS 13 HA 0.20 0.20 1.00 -0.75 4.63 5.27 3h3xA1 HIS 13 HB2 0.11 -0.00 0.17 -0.04 3.26 3.50 3h3xA1 HIS 13 HB3 0.09 0.07 -0.02 -0.04 3.20 3.30 3h3xA1 HIS 13 HD2 0.11 -0.12 -0.03 -0.04 6.97 6.89 3h3xA1 HIS 13 HE1 -0.50 -0.06 -0.06 -0.04 7.75 7.09 3h3xA1 ASN 14 H 0.14 0.64 0.16 -0.55 8.53 8.92 3h3xA1 ASN 14 HA 0.12 0.18 0.84 -0.75 4.76 5.14 3h3xA1 ASN 14 HB2 0.07 0.05 -0.05 -0.04 2.88 2.92 3h3xA1 ASN 14 HB3 0.07 0.04 0.13 -0.04 2.79 3.00 3h3xA1 ASN 14 HD21 0.05 -0.01 -0.22 -0.04 7.03 6.80 3h3xA1 ASN 14 HD22 0.04 0.10 -0.28 -0.04 7.74 7.56 3h3xA1 ALA 15 H 0.07 0.76 0.15 -0.55 8.40 8.84 3h3xA1 ALA 15 HA 0.07 0.17 0.71 -0.75 4.34 4.53 3h3xA1 ALA 15 HB3 0.06 -0.02 0.05 -0.04 1.41 1.46 3h3xA1 GLU 16 H 0.08 0.53 0.22 -0.55 8.60 8.88 3h3xA1 GLU 16 HA 0.09 0.05 0.77 -0.75 4.29 4.45 3h3xA1 GLU 16 HB2 0.15 -0.35 0.06 -0.04 2.09 1.91 3h3xA1 GLU 16 HB3 0.12 -0.02 -0.31 -0.04 1.99 1.74 3h3xA1 GLU 16 HG2 0.25 0.07 -0.22 -0.04 2.34 2.40 3h3xA1 GLU 16 HG3 0.16 0.23 -0.41 -0.04 2.34 2.27 3h3xA1 CYS 17 H 0.09 -0.01 0.21 -0.55 8.50 8.25 3h3xA1 CYS 17 HA 0.04 0.35 0.86 -0.75 4.58 5.08 3h3xA1 CYS 17 HB2 0.04 0.15 0.15 -0.04 2.97 3.27 3h3xA1 CYS 17 HB3 0.05 0.02 0.03 -0.04 2.97 3.03 3h3xA1 THR 18 H 0.12 -0.05 0.01 -0.55 8.28 7.81 3h3xA1 THR 18 HA 0.16 -0.05 0.31 -0.75 4.39 4.05 3h3xA1 THR 18 HB 0.00 0.26 0.12 -0.04 4.32 4.67 3h3xA1 THR 18 HG23 -0.04 -0.00 0.08 -0.04 1.22 1.22 3h3xA1 GLY 19 H 0.08 0.05 -0.44 -0.55 8.43 7.58 3h3xA1 GLY 19 HA2 0.05 0.20 0.45 -0.51 4.01 4.20 3h3xA1 GLY 19 HA3 0.07 0.09 0.24 -0.51 4.01 3.90 3h3xA1 CYS 20 H 0.11 -0.02 -0.18 -0.55 8.50 7.85 3h3xA1 CYS 20 HA 0.06 0.15 0.48 -0.75 4.58 4.51 3h3xA1 CYS 20 HB2 0.12 -0.08 0.08 -0.04 2.97 3.05 3h3xA1 CYS 20 HB3 0.01 0.12 -0.05 -0.04 2.97 3.01 3h3xA1 THR 21 H 0.16 -0.01 -0.22 -0.55 8.28 7.66 3h3xA1 THR 21 HA 0.10 0.09 0.40 -0.75 4.39 4.23 3h3xA1 THR 21 HB 0.04 0.12 0.12 -0.04 4.32 4.57 3h3xA1 THR 21 HG23 -0.26 0.02 -0.12 -0.04 1.22 0.82 3h3xA1 GLU 22 H 0.04 0.44 -0.16 -0.55 8.60 8.37 3h3xA1 GLU 22 HA 0.01 0.05 0.36 -0.75 4.29 3.96 3h3xA1 GLU 22 HB2 0.03 -0.00 0.14 -0.04 2.09 2.22 3h3xA1 GLU 22 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 3h3xA1 GLU 22 HG2 0.00 0.02 0.06 -0.04 2.34 2.37 3h3xA1 GLU 22 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 3h3xA1 ALA 23 H 0.06 0.45 -0.22 -0.55 8.40 8.14 3h3xA1 ALA 23 HA 0.08 0.03 0.45 -0.75 4.34 4.14 3h3xA1 ALA 23 HB3 0.08 0.00 0.11 -0.04 1.41 1.56 3h3xA1 ALA 24 H 0.07 0.65 -0.02 -0.55 8.40 8.56 3h3xA1 ALA 24 HA 0.18 -0.07 0.45 -0.75 4.34 4.15 3h3xA1 ALA 24 HB3 0.21 0.03 0.12 -0.04 1.41 1.72 3h3xA1 ILE 25 H 0.05 0.49 -0.19 -0.55 8.25 8.05 3h3xA1 ILE 25 HA 0.08 0.01 0.41 -0.75 4.18 3.92 3h3xA1 ILE 25 HB 0.03 -0.06 0.18 -0.04 1.89 2.01 3h3xA1 ILE 25 HG12 0.01 0.06 0.06 -0.04 1.49 1.57 3h3xA1 ILE 25 HG13 0.03 0.08 -0.19 -0.04 1.21 1.09 3h3xA1 ILE 25 HG23 -0.03 0.03 0.01 -0.04 0.93 0.89 3h3xA1 ILE 25 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 3h3xA1 ARG 26 H 0.07 0.51 -0.49 -0.55 8.46 7.99 3h3xA1 ARG 26 HA 0.07 0.11 0.77 -0.75 4.34 4.53 3h3xA1 ARG 26 HB2 0.07 0.03 0.13 -0.04 1.90 2.09 3h3xA1 ARG 26 HB3 0.06 -0.11 0.19 -0.04 1.80 1.91 3h3xA1 ARG 26 HG2 0.06 0.34 0.15 -0.04 1.67 2.18 3h3xA1 ARG 26 HG3 0.07 -0.14 0.07 -0.04 1.67 1.63 3h3xA1 ARG 26 HD2 0.06 -0.04 0.05 -0.04 3.22 3.24 3h3xA1 ARG 26 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 3h3xA1 THR 27 H 0.06 0.39 -0.11 -0.55 8.28 8.07 3h3xA1 THR 27 HA -0.03 -0.12 0.33 -0.75 4.39 3.82 3h3xA1 THR 27 HB 0.06 0.02 0.15 -0.04 4.32 4.51 3h3xA1 THR 27 HG23 0.06 -0.02 0.06 -0.04 1.22 1.28 3h3xA1 ILE 28 H -0.16 0.04 0.10 -0.55 8.25 7.67 3h3xA1 ILE 28 HA -0.99 0.16 0.67 -0.75 4.18 3.26 3h3xA1 ILE 28 HB -0.50 -0.02 0.14 -0.04 1.89 1.46 3h3xA1 ILE 28 HG12 -0.13 -0.03 -0.00 -0.04 1.49 1.28 3h3xA1 ILE 28 HG13 -0.16 0.02 -0.24 -0.04 1.21 0.78 3h3xA1 ILE 28 HG23 -0.20 0.05 -0.11 -0.04 0.93 0.62 3h3xA1 ILE 28 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.75 3h3xA1 LYS 29 H -0.14 0.13 -0.20 -0.55 8.42 7.66 3h3xA1 LYS 29 HA -0.09 0.10 0.65 -0.75 4.32 4.23 3h3xA1 LYS 29 HB2 -0.09 0.05 -0.19 -0.04 1.87 1.60 3h3xA1 LYS 29 HB3 -0.07 -0.04 0.11 -0.04 1.79 1.75 3h3xA1 LYS 29 HG2 -0.03 0.03 -0.06 -0.04 1.46 1.36 3h3xA1 LYS 29 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 3h3xA1 LYS 29 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3h3xA1 LYS 29 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 3h3xA1 LYS 29 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3h3xA1 LYS 29 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 3h3xA1 PRO 30 HA -0.05 0.18 0.04 -0.51 4.44 4.09 3h3xA1 PRO 30 HB2 0.05 0.01 -0.04 -0.04 2.28 2.27 3h3xA1 PRO 30 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 3h3xA1 PRO 30 HG2 0.02 -0.02 -0.14 -0.04 2.03 1.85 3h3xA1 PRO 30 HG3 0.01 0.10 -0.06 -0.04 2.03 2.03 3h3xA1 PRO 30 HD2 -0.01 0.01 0.09 -0.04 3.68 3.72 3h3xA1 PRO 30 HD3 -0.02 0.20 0.33 -0.04 3.65 4.12 3h3xA1 TYR 31 H 0.13 0.14 -0.05 -0.55 8.29 7.96 3h3xA1 TYR 31 HA 0.02 0.46 0.51 -0.75 4.56 4.80 3h3xA1 TYR 31 HB2 0.01 -0.08 0.10 -0.04 3.06 3.05 3h3xA1 TYR 31 HB3 0.01 -0.08 0.05 -0.04 2.98 2.92 3h3xA1 TYR 31 HD2 0.01 -0.01 0.09 -0.04 7.15 7.20 3h3xA1 TYR 31 HE2 0.01 0.02 0.04 -0.04 6.85 6.88 3h3xA1 ILE 32 H 0.17 0.35 0.14 -0.55 8.25 8.36 3h3xA1 ILE 32 HA 0.09 0.08 0.19 -0.75 4.18 3.79 3h3xA1 ILE 32 HB 0.09 0.11 0.16 -0.04 1.89 2.22 3h3xA1 ILE 32 HG12 0.04 0.01 -0.02 -0.04 1.49 1.48 3h3xA1 ILE 32 HG13 0.06 -0.03 -0.04 -0.04 1.21 1.16 3h3xA1 ILE 32 HG23 0.06 0.01 -0.01 -0.04 0.93 0.95 3h3xA1 ILE 32 HD13 0.14 0.01 -0.06 -0.04 0.88 0.93 3h3xA1 ASP 33 H 0.10 0.08 -0.34 -0.55 8.40 7.70 3h3xA1 ASP 33 HA 0.04 0.11 0.32 -0.75 4.63 4.34 3h3xA1 ASP 33 HB2 0.01 0.06 0.01 -0.04 2.71 2.75 3h3xA1 ASP 33 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 3h3xA1 ALA 34 H 0.10 0.16 -0.18 -0.55 8.40 7.93 3h3xA1 ALA 34 HA 0.04 0.08 0.40 -0.75 4.34 4.11 3h3xA1 ALA 34 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 3h3xA1 LEU 35 H 0.06 0.41 -0.33 -0.55 8.37 7.97 3h3xA1 LEU 35 HA 0.03 0.03 0.41 -0.75 4.35 4.06 3h3xA1 LEU 35 HB2 0.05 0.03 -0.08 -0.04 1.64 1.60 3h3xA1 LEU 35 HB3 0.07 0.13 0.08 -0.04 1.64 1.88 3h3xA1 LEU 35 HG 0.05 -0.03 -0.12 -0.04 1.64 1.50 3h3xA1 LEU 35 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 3h3xA1 LEU 35 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.87 3h3xA1 ILE 36 H 0.05 0.51 -0.10 -0.55 8.25 8.16 3h3xA1 ILE 36 HA 0.04 0.11 0.32 -0.75 4.18 3.90 3h3xA1 ILE 36 HB 0.04 -0.04 0.11 -0.04 1.89 1.95 3h3xA1 ILE 36 HG12 0.03 0.12 0.09 -0.04 1.49 1.69 3h3xA1 ILE 36 HG13 0.02 0.09 -0.22 -0.04 1.21 1.06 3h3xA1 ILE 36 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.92 3h3xA1 ILE 36 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.76 3h3xA1 LEU 37 H 0.03 0.22 -0.30 -0.55 8.37 7.76 3h3xA1 LEU 37 HA 0.01 0.13 0.83 -0.75 4.35 4.57 3h3xA1 LEU 37 HB2 0.02 0.12 0.14 -0.04 1.64 1.89 3h3xA1 LEU 37 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 3h3xA1 LEU 37 HG 0.01 -0.03 -0.02 -0.04 1.64 1.57 3h3xA1 LEU 37 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 3h3xA1 LEU 37 HD23 0.01 0.00 0.01 -0.04 0.89 0.86 3h3xA1 ASP 38 H 0.02 0.23 -0.07 -0.55 8.40 8.03 3h3xA1 ASP 38 HA 0.01 0.19 0.85 -0.75 4.63 4.93 3h3xA1 ASP 38 HB2 0.02 0.28 0.18 -0.04 2.71 3.14 3h3xA1 ASP 38 HB3 0.01 -0.04 -0.05 -0.04 2.70 2.57 3h3xA1 THR 39 H 0.01 0.30 0.25 -0.55 8.28 8.29 3h3xA1 THR 39 HA -0.00 0.14 0.67 -0.75 4.39 4.45 3h3xA1 THR 39 HB 0.01 -0.02 0.20 -0.04 4.32 4.47 3h3xA1 THR 39 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 3h3xA1 ILE 40 H 0.02 0.46 0.20 -0.55 8.25 8.37 3h3xA1 ILE 40 HA 0.00 0.29 0.88 -0.75 4.18 4.60 3h3xA1 ILE 40 HB 0.05 0.08 -0.05 -0.04 1.89 1.93 3h3xA1 ILE 40 HG12 0.05 0.03 -0.17 -0.04 1.49 1.36 3h3xA1 ILE 40 HG13 0.07 -0.06 -0.37 -0.04 1.21 0.80 3h3xA1 ILE 40 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 3h3xA1 ILE 40 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 3h3xA1 SER 41 H 0.02 0.86 -0.04 -0.55 8.46 8.76 3h3xA1 SER 41 HA 0.02 0.22 0.70 -0.75 4.49 4.68 3h3xA1 SER 41 HB2 -0.06 0.09 -0.11 -0.04 3.95 3.83 3h3xA1 SER 41 HB3 0.01 -0.08 0.02 -0.04 3.93 3.84 3h3xA1 LEU 42 H 0.06 0.28 -0.09 -0.55 8.37 8.06 3h3xA1 LEU 42 HA 0.14 0.13 0.73 -0.75 4.35 4.60 3h3xA1 LEU 42 HB2 0.12 0.00 0.02 -0.04 1.64 1.74 3h3xA1 LEU 42 HB3 0.06 0.02 0.14 -0.04 1.64 1.83 3h3xA1 LEU 42 HG 0.08 -0.07 -0.23 -0.04 1.64 1.38 3h3xA1 LEU 42 HD13 0.33 0.04 -0.02 -0.04 0.93 1.24 3h3xA1 LEU 42 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3h3xA1 ASP 43 H 0.14 0.63 0.36 -0.55 8.40 8.98 3h3xA1 ASP 43 HA 0.08 0.11 0.33 -0.75 4.63 4.40 3h3xA1 ASP 43 HB2 0.10 0.04 0.01 -0.04 2.71 2.82 3h3xA1 ASP 43 HB3 0.07 -0.02 0.08 -0.04 2.70 2.79 3h3xA1 TYR 44 H 0.18 0.27 0.01 -0.55 8.29 8.21 3h3xA1 TYR 44 HA 0.03 0.06 0.48 -0.75 4.56 4.37 3h3xA1 TYR 44 HB2 -0.00 0.18 -0.16 -0.04 3.06 3.04 3h3xA1 TYR 44 HB3 0.05 -0.13 0.10 -0.04 2.98 2.97 3h3xA1 TYR 44 HD2 0.05 0.15 -0.05 -0.04 7.15 7.26 3h3xA1 TYR 44 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.76 3h3xA1 GLN 45 H -0.39 0.20 -0.04 -0.55 8.47 7.70 3h3xA1 GLN 45 HA -0.12 0.16 0.53 -0.75 4.36 4.18 3h3xA1 GLN 45 HB2 -0.07 0.08 -0.36 -0.04 2.15 1.77 3h3xA1 GLN 45 HB3 -0.20 -0.09 0.09 -0.04 2.02 1.78 3h3xA1 GLN 45 HG2 -0.42 0.10 0.12 -0.04 2.40 2.16 3h3xA1 GLN 45 HG3 -0.43 0.05 -0.02 -0.04 2.39 1.95 3h3xA1 GLN 45 HE21 -0.86 -0.08 -0.04 -0.04 6.97 5.95 3h3xA1 GLN 45 HE22 -3.09 0.07 -0.04 -0.04 7.69 4.58 3h3xA1 GLU 46 H -0.13 0.24 0.11 -0.55 8.60 8.27 3h3xA1 GLU 46 HA -0.31 0.11 0.17 -0.75 4.29 3.51 3h3xA1 GLU 46 HB2 -0.13 -0.05 0.14 -0.04 2.09 2.00 3h3xA1 GLU 46 HB3 -0.17 0.07 -0.01 -0.04 1.99 1.84 3h3xA1 GLU 46 HG2 -0.07 0.02 0.05 -0.04 2.34 2.31 3h3xA1 GLU 46 HG3 -0.32 -0.02 0.05 -0.04 2.34 2.01 3h3xA1 THR 47 H -0.29 -0.02 -0.22 -0.55 8.28 7.21 3h3xA1 THR 47 HA -0.21 0.10 0.43 -0.75 4.39 3.95 3h3xA1 THR 47 HB -0.23 0.02 -0.02 -0.04 4.32 4.04 3h3xA1 THR 47 HG23 -0.14 0.01 -0.01 -0.04 1.22 1.04 3h3xA1 ILE 48 H -0.19 0.16 -0.16 -0.55 8.25 7.50 3h3xA1 ILE 48 HA -0.10 0.28 0.95 -0.75 4.18 4.55 3h3xA1 ILE 48 HB -0.08 0.02 0.04 -0.04 1.89 1.82 3h3xA1 ILE 48 HG12 -0.20 -0.14 -0.05 -0.04 1.49 1.06 3h3xA1 ILE 48 HG13 -0.13 0.08 -0.16 -0.04 1.21 0.97 3h3xA1 ILE 48 HG23 -0.11 -0.02 -0.18 -0.04 0.93 0.58 3h3xA1 ILE 48 HD13 -0.10 0.00 -0.07 -0.04 0.88 0.66 3h3xA1 MET 49 H -0.16 0.33 0.06 -0.55 8.47 8.16 3h3xA1 MET 49 HA -0.07 0.05 0.43 -0.75 4.52 4.17 3h3xA1 MET 49 HB2 -0.08 -0.06 0.05 -0.04 2.15 2.02 3h3xA1 MET 49 HB3 -0.15 -0.09 0.06 -0.04 2.03 1.81 3h3xA1 MET 49 HG2 -0.20 0.07 -0.05 -0.04 2.63 2.40 3h3xA1 MET 49 HG3 -0.12 0.22 -0.18 -0.04 2.56 2.43 3h3xA1 MET 49 HE3 0.02 0.02 -0.01 -0.04 2.10 2.09 3h3xA1 ALA 50 H -0.04 0.08 0.16 -0.55 8.40 8.06 3h3xA1 ALA 50 HA -0.03 0.15 0.46 -0.75 4.34 4.17 3h3xA1 ALA 50 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.43 3h3xA1 ALA 51 H -0.02 0.01 -0.08 -0.55 8.40 7.77 3h3xA1 ALA 51 HA 0.00 0.05 0.43 -0.75 4.34 4.06 3h3xA1 ALA 51 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.24 3h3xA1 ALA 52 H 0.01 0.13 0.20 -0.55 8.40 8.18 3h3xA1 ALA 52 HA -0.00 0.25 0.77 -0.75 4.34 4.60 3h3xA1 ALA 52 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3h3xA1 GLY 53 H 0.02 0.21 0.14 -0.55 8.43 8.25 3h3xA1 GLY 53 HA2 0.04 0.09 0.36 -0.51 4.01 3.99 3h3xA1 GLY 53 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 3h3xA1 GLU 54 H 0.03 0.17 0.23 -0.55 8.60 8.48 3h3xA1 GLU 54 HA 0.06 0.08 0.44 -0.75 4.29 4.13 3h3xA1 GLU 54 HB2 0.03 -0.00 0.16 -0.04 2.09 2.24 3h3xA1 GLU 54 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 3h3xA1 GLU 54 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 3h3xA1 GLU 54 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 3h3xA1 ALA 55 H 0.03 0.13 0.05 -0.55 8.40 8.06 3h3xA1 ALA 55 HA 0.04 0.09 0.56 -0.75 4.34 4.28 3h3xA1 ALA 55 HB3 0.03 0.05 0.12 -0.04 1.41 1.56 3h3xA1 ALA 56 H 0.06 0.33 -0.67 -0.55 8.40 7.57 3h3xA1 ALA 56 HA 0.11 0.03 0.29 -0.75 4.34 4.02 3h3xA1 ALA 56 HB3 0.10 0.06 -0.26 -0.04 1.41 1.26 3h3xA1 GLU 57 H 0.11 0.51 -0.16 -0.55 8.60 8.52 3h3xA1 GLU 57 HA 0.09 0.00 0.27 -0.75 4.29 3.89 3h3xA1 GLU 57 HB2 0.13 -0.04 0.05 -0.04 2.09 2.19 3h3xA1 GLU 57 HB3 0.12 0.05 0.12 -0.04 1.99 2.24 3h3xA1 GLU 57 HG2 0.33 0.02 -0.17 -0.04 2.34 2.48 3h3xA1 GLU 57 HG3 0.22 -0.02 0.01 -0.04 2.34 2.51 3h3xA1 ALA 58 H 0.10 0.59 -0.19 -0.55 8.40 8.35 3h3xA1 ALA 58 HA 0.14 0.03 0.57 -0.75 4.34 4.32 3h3xA1 ALA 58 HB3 0.06 0.03 0.11 -0.04 1.41 1.58 3h3xA1 ALA 59 H 0.09 0.45 -0.14 -0.55 8.40 8.26 3h3xA1 ALA 59 HA 0.06 -0.01 0.31 -0.75 4.34 3.95 3h3xA1 ALA 59 HB3 0.12 0.05 0.15 -0.04 1.41 1.69 3h3xA1 LEU 60 H 0.00 0.39 -0.29 -0.55 8.37 7.93 3h3xA1 LEU 60 HA -0.25 0.03 0.45 -0.75 4.35 3.83 3h3xA1 LEU 60 HB2 -1.12 -0.06 0.07 -0.04 1.64 0.49 3h3xA1 LEU 60 HB3 -0.51 0.17 0.13 -0.04 1.64 1.39 3h3xA1 LEU 60 HG -0.64 0.04 -0.23 -0.04 1.64 0.76 3h3xA1 LEU 60 HD13 -0.61 -0.02 -0.04 -0.04 0.93 0.22 3h3xA1 LEU 60 HD23 -0.58 -0.01 -0.06 -0.04 0.89 0.19 3h3xA1 HIS 61 H -0.09 0.48 -0.07 -0.55 8.41 8.19 3h3xA1 HIS 61 HA -0.08 0.01 0.36 -0.75 4.63 4.17 3h3xA1 HIS 61 HB2 -0.02 0.05 0.17 -0.04 3.26 3.42 3h3xA1 HIS 61 HB3 -0.03 -0.03 0.08 -0.04 3.20 3.19 3h3xA1 HIS 61 HD2 -0.06 0.02 -0.03 -0.04 6.97 6.85 3h3xA1 HIS 61 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.61 3h3xA1 GLN 62 H 0.03 0.49 -0.32 -0.55 8.47 8.12 3h3xA1 GLN 62 HA 0.04 0.05 0.56 -0.75 4.36 4.25 3h3xA1 GLN 62 HB2 0.04 0.11 0.12 -0.04 2.15 2.37 3h3xA1 GLN 62 HB3 0.04 -0.03 -0.05 -0.04 2.02 1.94 3h3xA1 GLN 62 HG2 0.04 -0.02 -0.02 -0.04 2.40 2.35 3h3xA1 GLN 62 HG3 0.05 0.02 -0.09 -0.04 2.39 2.32 3h3xA1 GLN 62 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.89 3h3xA1 GLN 62 HE22 0.04 0.05 -0.03 -0.04 7.69 7.70 3h3xA1 ALA 63 H -0.04 0.54 -0.04 -0.55 8.40 8.32 3h3xA1 ALA 63 HA 0.01 0.02 0.42 -0.75 4.34 4.04 3h3xA1 ALA 63 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 3h3xA1 LEU 64 H -0.16 0.52 -0.18 -0.55 8.37 8.00 3h3xA1 LEU 64 HA -0.50 0.03 0.23 -0.75 4.35 3.37 3h3xA1 LEU 64 HB2 -0.10 0.03 0.02 -0.04 1.64 1.56 3h3xA1 LEU 64 HB3 -0.06 -0.00 -0.04 -0.04 1.64 1.50 3h3xA1 LEU 64 HG -0.35 0.12 -0.06 -0.04 1.64 1.31 3h3xA1 LEU 64 HD13 -0.19 -0.02 -0.14 -0.04 0.93 0.54 3h3xA1 LEU 64 HD23 -0.56 -0.01 -0.08 -0.04 0.89 0.19 3h3xA1 GLU 65 H 0.01 0.22 -0.58 -0.55 8.60 7.70 3h3xA1 GLU 65 HA 0.06 0.13 0.64 -0.75 4.29 4.36 3h3xA1 GLU 65 HB2 0.04 0.05 0.07 -0.04 2.09 2.20 3h3xA1 GLU 65 HB3 0.04 -0.10 0.13 -0.04 1.99 2.02 3h3xA1 GLU 65 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.25 3h3xA1 GLU 65 HG3 0.05 0.15 0.03 -0.04 2.34 2.53 3h3xA1 GLY 66 H 0.07 0.33 -0.47 -0.55 8.43 7.81 3h3xA1 GLY 66 HA2 0.06 -0.06 0.43 -0.51 4.01 3.93 3h3xA1 GLY 66 HA3 0.10 0.05 0.29 -0.51 4.01 3.94 3h3xA1 LYS 67 H 0.05 0.07 0.20 -0.55 8.42 8.19 3h3xA1 LYS 67 HA 0.02 0.14 0.39 -0.75 4.32 4.12 3h3xA1 LYS 67 HB2 0.01 -0.05 0.21 -0.04 1.87 2.00 3h3xA1 LYS 67 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 3h3xA1 LYS 67 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 3h3xA1 LYS 67 HG3 0.00 0.01 0.08 -0.04 1.46 1.52 3h3xA1 LYS 67 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 3h3xA1 LYS 67 HD3 0.02 0.13 0.03 -0.04 1.68 1.83 3h3xA1 LYS 67 HE2 0.02 -0.04 0.09 -0.04 2.99 3.02 3h3xA1 LYS 67 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 3h3xA1 ASP 68 H 0.04 0.03 -0.14 -0.55 8.40 7.79 3h3xA1 ASP 68 HA -0.03 0.11 0.46 -0.75 4.63 4.43 3h3xA1 ASP 68 HB2 0.08 0.06 0.04 -0.04 2.71 2.85 3h3xA1 ASP 68 HB3 -0.03 0.01 0.15 -0.04 2.70 2.79 3h3xA1 GLY 69 H 0.06 0.34 -0.60 -0.55 8.43 7.67 3h3xA1 GLY 69 HA2 0.03 0.13 0.30 -0.51 4.01 3.95 3h3xA1 GLY 69 HA3 -0.10 0.06 0.51 -0.51 4.01 3.96 3h3xA1 TYR 70 H -0.52 0.25 0.28 -0.55 8.29 7.75 3h3xA1 TYR 70 HA 0.05 0.17 0.81 -0.75 4.56 4.84 3h3xA1 TYR 70 HB2 0.07 -0.07 -0.09 -0.04 3.06 2.92 3h3xA1 TYR 70 HB3 0.04 0.09 -0.29 -0.04 2.98 2.78 3h3xA1 TYR 70 HD2 0.01 0.04 -0.36 -0.04 7.15 6.80 3h3xA1 TYR 70 HE2 -0.02 0.13 -0.06 -0.04 6.85 6.87 3h3xA1 TYR 71 H 0.37 0.75 0.43 -0.55 8.29 9.29 3h3xA1 TYR 71 HA -0.00 0.13 1.07 -0.75 4.56 5.00 3h3xA1 TYR 71 HB2 0.07 0.00 0.12 -0.04 3.06 3.21 3h3xA1 TYR 71 HB3 0.02 -0.04 -0.04 -0.04 2.98 2.89 3h3xA1 TYR 71 HD2 0.02 0.03 -0.09 -0.04 7.15 7.07 3h3xA1 TYR 71 HE2 0.01 0.03 -0.14 -0.04 6.85 6.71 3h3xA1 LEU 72 H 0.15 0.57 0.32 -0.55 8.37 8.87 3h3xA1 LEU 72 HA 0.18 0.30 1.06 -0.75 4.35 5.13 3h3xA1 LEU 72 HB2 0.22 0.09 -0.04 -0.04 1.64 1.86 3h3xA1 LEU 72 HB3 0.08 -0.01 0.22 -0.04 1.64 1.88 3h3xA1 LEU 72 HG 0.03 -0.10 -0.34 -0.04 1.64 1.18 3h3xA1 LEU 72 HD13 0.08 0.06 -0.06 -0.04 0.93 0.98 3h3xA1 LEU 72 HD23 0.06 0.01 -0.27 -0.04 0.89 0.65 3h3xA1 VAL 73 H 0.02 0.84 0.43 -0.55 8.24 8.98 3h3xA1 VAL 73 HA -0.17 0.28 1.05 -0.75 4.13 4.54 3h3xA1 VAL 73 HB -0.44 -0.02 0.11 -0.04 2.12 1.73 3h3xA1 VAL 73 HG13 -1.53 -0.04 -0.12 -0.04 0.97 -0.75 3h3xA1 VAL 73 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 3h3xA1 VAL 74 H -0.21 0.68 0.36 -0.55 8.24 8.53 3h3xA1 VAL 74 HA -0.13 0.21 1.13 -0.75 4.13 4.58 3h3xA1 VAL 74 HB -0.07 -0.05 0.03 -0.04 2.12 1.98 3h3xA1 VAL 74 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 3h3xA1 VAL 74 HG23 -0.02 0.03 -0.27 -0.04 0.95 0.65 3h3xA1 GLU 75 H -0.07 0.72 0.30 -0.55 8.60 9.00 3h3xA1 GLU 75 HA -0.04 0.19 0.94 -0.75 4.29 4.63 3h3xA1 GLU 75 HB2 0.09 0.05 -0.01 -0.04 2.09 2.17 3h3xA1 GLU 75 HB3 0.04 0.09 0.22 -0.04 1.99 2.30 3h3xA1 GLU 75 HG2 0.17 -0.10 -0.09 -0.04 2.34 2.28 3h3xA1 GLU 75 HG3 0.11 0.04 0.10 -0.04 2.34 2.55 3h3xA1 GLY 76 H 0.03 0.00 0.07 -0.55 8.43 7.99 3h3xA1 GLY 76 HA2 0.08 -0.00 0.25 -0.51 4.01 3.83 3h3xA1 GLY 76 HA3 0.08 0.06 0.27 -0.51 4.01 3.91 3h3xA1 GLY 77 H 0.06 0.37 0.16 -0.55 8.43 8.47 3h3xA1 GLY 77 HA2 0.04 0.21 0.66 -0.51 4.01 4.41 3h3xA1 GLY 77 HA3 0.05 0.07 0.30 -0.51 4.01 3.91 3h3xA1 LEU 78 H 0.03 0.69 0.26 -0.55 8.37 8.80 3h3xA1 LEU 78 HA 0.04 0.16 0.94 -0.75 4.35 4.73 3h3xA1 LEU 78 HB2 0.02 0.06 0.07 -0.04 1.64 1.74 3h3xA1 LEU 78 HB3 0.02 0.04 -0.09 -0.04 1.64 1.57 3h3xA1 LEU 78 HG 0.03 -0.04 -0.38 -0.04 1.64 1.20 3h3xA1 LEU 78 HD13 0.02 0.02 -0.16 -0.04 0.93 0.76 3h3xA1 LEU 78 HD23 0.04 -0.00 -0.23 -0.04 0.89 0.65 3h3xA1 PRO 79 HA -0.01 0.11 0.47 -0.51 4.44 4.50 3h3xA1 PRO 79 HB2 0.07 0.02 -0.10 -0.04 2.28 2.23 3h3xA1 PRO 79 HB3 0.09 -0.02 -0.04 -0.04 2.02 2.00 3h3xA1 PRO 79 HG2 0.10 0.04 0.04 -0.04 2.03 2.17 3h3xA1 PRO 79 HG3 0.11 0.06 -0.06 -0.04 2.03 2.10 3h3xA1 PRO 79 HD2 0.06 0.05 0.24 -0.04 3.68 3.98 3h3xA1 PRO 79 HD3 0.06 0.13 0.08 -0.04 3.65 3.88 3h3xA1 THR 80 H -0.09 0.46 0.14 -0.55 8.28 8.24 3h3xA1 THR 80 HA -0.05 0.15 0.97 -0.75 4.39 4.70 3h3xA1 THR 80 HB -0.05 -0.07 0.09 -0.04 4.32 4.25 3h3xA1 THR 80 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 3h3xA1 ILE 81 H -0.30 0.43 0.07 -0.55 8.25 7.89 3h3xA1 ILE 81 HA -0.26 0.07 0.44 -0.75 4.18 3.68 3h3xA1 ILE 81 HB -0.52 0.07 -0.10 -0.04 1.89 1.29 3h3xA1 ILE 81 HG12 -0.47 -0.09 0.05 -0.04 1.49 0.94 3h3xA1 ILE 81 HG13 -0.30 -0.01 0.10 -0.04 1.21 0.96 3h3xA1 ILE 81 HG23 -1.83 0.03 -0.09 -0.04 0.93 -0.99 3h3xA1 ILE 81 HD13 -0.46 0.03 0.04 -0.04 0.88 0.45 3h3xA1 ASP 82 H -0.22 0.16 0.16 -0.55 8.40 7.95 3h3xA1 ASP 82 HA -0.05 0.06 0.35 -0.75 4.63 4.23 3h3xA1 ASP 82 HB2 -0.06 0.01 -0.12 -0.04 2.71 2.51 3h3xA1 ASP 82 HB3 0.10 0.04 0.20 -0.04 2.70 2.99 3h3xA1 GLY 83 H -0.07 0.15 -0.12 -0.55 8.43 7.85 3h3xA1 GLY 83 HA2 -0.02 0.05 0.29 -0.51 4.01 3.83 3h3xA1 GLY 83 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 3h3xA1 GLY 84 H -0.07 0.37 -0.53 -0.55 8.43 7.65 3h3xA1 GLY 84 HA2 -0.01 0.26 0.32 -0.51 4.01 4.07 3h3xA1 GLY 84 HA3 0.02 -0.06 0.50 -0.51 4.01 3.96 3h3xA1 GLN 85 H 0.06 0.43 -0.28 -0.55 8.47 8.13 3h3xA1 GLN 85 HA 0.12 0.09 0.19 -0.75 4.36 4.01 3h3xA1 GLN 85 HB2 0.19 0.13 0.08 -0.04 2.15 2.52 3h3xA1 GLN 85 HB3 0.18 -0.08 0.03 -0.04 2.02 2.10 3h3xA1 GLN 85 HG2 0.08 -0.06 -0.03 -0.04 2.40 2.35 3h3xA1 GLN 85 HG3 0.07 0.13 -0.06 -0.04 2.39 2.49 3h3xA1 GLN 85 HE21 0.07 -0.11 -0.01 -0.04 6.97 6.87 3h3xA1 GLN 85 HE22 0.07 0.49 0.07 -0.04 7.69 8.28 3h3xA1 TRP 86 H 0.30 0.16 -0.37 -0.55 7.97 7.52 3h3xA1 TRP 86 HA 0.01 0.13 0.59 -0.75 4.62 4.59 3h3xA1 TRP 86 HB2 0.01 0.00 -0.07 -0.04 3.23 3.12 3h3xA1 TRP 86 HB3 0.00 -0.03 0.07 -0.04 3.23 3.24 3h3xA1 TRP 86 HD1 0.01 -0.06 -0.35 -0.04 7.22 6.77 3h3xA1 TRP 86 HE1 0.00 -0.00 -0.11 -0.04 10.20 10.05 3h3xA1 TRP 86 HE3 -0.00 -0.07 -0.06 -0.04 7.59 7.42 3h3xA1 TRP 86 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.35 3h3xA1 TRP 86 HZ3 -0.01 -0.06 -0.25 -0.04 7.13 6.76 3h3xA1 TRP 86 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 3h3xA1 GLY 87 H 0.17 0.40 -0.44 -0.55 8.43 8.02 3h3xA1 GLY 87 HA2 0.10 0.10 0.59 -0.51 4.01 4.29 3h3xA1 GLY 87 HA3 0.11 -0.05 0.34 -0.51 4.01 3.91 3h3xA1 MET 88 H 0.07 0.26 0.11 -0.55 8.47 8.37 3h3xA1 MET 88 HA 0.08 0.28 0.95 -0.75 4.52 5.08 3h3xA1 MET 88 HB2 0.04 -0.04 -0.10 -0.04 2.15 2.01 3h3xA1 MET 88 HB3 0.04 -0.09 -0.24 -0.04 2.03 1.70 3h3xA1 MET 88 HG2 0.09 0.09 -0.63 -0.04 2.63 2.14 3h3xA1 MET 88 HG3 0.07 0.17 -0.22 -0.04 2.56 2.55 3h3xA1 MET 88 HE3 0.02 -0.02 -0.13 -0.04 2.10 1.93 3h3xA1 VAL 89 H 0.09 0.73 0.23 -0.55 8.24 8.74 3h3xA1 VAL 89 HA 0.06 0.11 0.72 -0.75 4.13 4.26 3h3xA1 VAL 89 HB 0.11 0.03 0.06 -0.04 2.12 2.28 3h3xA1 VAL 89 HG13 0.12 -0.00 -0.00 -0.04 0.97 1.04 3h3xA1 VAL 89 HG23 0.10 0.01 -0.12 -0.04 0.95 0.90 3h3xA1 ALA 90 H 0.04 0.17 0.12 -0.55 8.40 8.18 3h3xA1 ALA 90 HA 0.01 0.01 0.31 -0.75 4.34 3.92 3h3xA1 ALA 90 HB3 0.11 0.05 0.02 -0.04 1.41 1.55 3h3xA1 GLY 91 H -0.03 -0.00 -0.47 -0.55 8.43 7.38 3h3xA1 GLY 91 HA2 -0.08 -0.01 0.18 -0.51 4.01 3.59 3h3xA1 GLY 91 HA3 -0.21 0.10 0.41 -0.51 4.01 3.80 3h3xA1 HIS 92 H -0.01 0.47 -0.29 -0.55 8.41 8.03 3h3xA1 HIS 92 HA 0.04 0.27 0.99 -0.75 4.63 5.18 3h3xA1 HIS 92 HB2 0.05 -0.03 0.03 -0.04 3.26 3.27 3h3xA1 HIS 92 HB3 0.04 0.03 0.05 -0.04 3.20 3.27 3h3xA1 HIS 92 HD2 0.07 -0.04 -0.05 -0.04 6.97 6.91 3h3xA1 HIS 92 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 3h3xA1 PRO 93 HA 0.09 0.34 0.71 -0.51 4.44 5.06 3h3xA1 PRO 93 HB2 0.06 -0.25 0.10 -0.04 2.28 2.15 3h3xA1 PRO 93 HB3 0.06 0.14 0.16 -0.04 2.02 2.35 3h3xA1 PRO 93 HG2 0.07 0.06 0.13 -0.04 2.03 2.25 3h3xA1 PRO 93 HG3 0.07 0.09 0.00 -0.04 2.03 2.15 3h3xA1 PRO 93 HD2 0.15 0.07 0.24 -0.04 3.68 4.09 3h3xA1 PRO 93 HD3 0.10 0.21 0.14 -0.04 3.65 4.06 3h3xA1 MET 94 H 0.08 0.74 0.38 -0.55 8.47 9.12 3h3xA1 MET 94 HA 0.08 0.03 0.40 -0.75 4.52 4.27 3h3xA1 MET 94 HB2 0.07 0.05 0.17 -0.04 2.15 2.40 3h3xA1 MET 94 HB3 0.07 -0.04 -0.01 -0.04 2.03 2.00 3h3xA1 MET 94 HG2 0.09 0.04 -0.03 -0.04 2.63 2.69 3h3xA1 MET 94 HG3 0.09 0.05 -0.31 -0.04 2.56 2.35 3h3xA1 MET 94 HE3 0.09 0.05 -0.07 -0.04 2.10 2.13 3h3xA1 ILE 95 H 0.04 0.24 -0.07 -0.55 8.25 7.92 3h3xA1 ILE 95 HA 0.03 0.02 0.27 -0.75 4.18 3.75 3h3xA1 ILE 95 HB 0.02 0.02 -0.01 -0.04 1.89 1.88 3h3xA1 ILE 95 HG12 0.01 0.03 -0.24 -0.04 1.49 1.25 3h3xA1 ILE 95 HG13 0.01 -0.07 -0.04 -0.04 1.21 1.08 3h3xA1 ILE 95 HG23 0.02 0.02 -0.06 -0.04 0.93 0.86 3h3xA1 ILE 95 HD13 0.00 0.04 -0.06 -0.04 0.88 0.82 3h3xA1 GLU 96 H 0.04 0.18 -0.43 -0.55 8.60 7.84 3h3xA1 GLU 96 HA 0.01 0.07 0.34 -0.75 4.29 3.95 3h3xA1 GLU 96 HB2 0.04 -0.01 0.08 -0.04 2.09 2.16 3h3xA1 GLU 96 HB3 0.05 0.19 0.08 -0.04 1.99 2.26 3h3xA1 GLU 96 HG2 -0.03 -0.02 -0.13 -0.04 2.34 2.12 3h3xA1 GLU 96 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3h3xA1 THR 97 H 0.04 0.36 -0.18 -0.55 8.28 7.94 3h3xA1 THR 97 HA -0.02 0.06 0.32 -0.75 4.39 4.01 3h3xA1 THR 97 HB 0.04 0.02 0.08 -0.04 4.32 4.42 3h3xA1 THR 97 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 3h3xA1 THR 98 H 0.03 0.67 -0.08 -0.55 8.28 8.35 3h3xA1 THR 98 HA 0.01 -0.02 0.32 -0.75 4.39 3.95 3h3xA1 THR 98 HB 0.02 0.10 0.01 -0.04 4.32 4.40 3h3xA1 THR 98 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.01 3h3xA1 LYS 99 H 0.01 0.56 -0.27 -0.55 8.42 8.17 3h3xA1 LYS 99 HA 0.01 0.01 0.32 -0.75 4.32 3.92 3h3xA1 LYS 99 HB2 0.01 0.10 0.09 -0.04 1.87 2.03 3h3xA1 LYS 99 HB3 0.01 0.09 0.11 -0.04 1.79 1.95 3h3xA1 LYS 99 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 3h3xA1 LYS 99 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 3h3xA1 LYS 99 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 3h3xA1 LYS 99 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.55 3h3xA1 LYS 99 HE2 0.00 0.10 0.01 -0.04 2.99 3.06 3h3xA1 LYS 99 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 3h3xA1 LYS 100 H 0.00 0.44 -0.24 -0.55 8.42 8.07 3h3xA1 LYS 100 HA 0.01 0.02 0.43 -0.75 4.32 4.03 3h3xA1 LYS 100 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 3h3xA1 LYS 100 HB3 -0.01 0.16 0.22 -0.04 1.79 2.12 3h3xA1 LYS 100 HG2 -0.00 -0.00 -0.14 -0.04 1.46 1.28 3h3xA1 LYS 100 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.41 3h3xA1 LYS 100 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 3h3xA1 LYS 100 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.62 3h3xA1 LYS 100 HE2 0.08 0.03 -0.05 -0.04 2.99 3.01 3h3xA1 LYS 100 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3h3xA1 ALA 101 H 0.00 0.49 -0.13 -0.55 8.40 8.21 3h3xA1 ALA 101 HA 0.06 0.05 0.28 -0.75 4.34 3.98 3h3xA1 ALA 101 HB3 -0.01 -0.02 -0.00 -0.04 1.41 1.34 3h3xA1 ALA 102 H 0.04 0.61 -0.18 -0.55 8.40 8.32 3h3xA1 ALA 102 HA 0.05 -0.03 0.40 -0.75 4.34 4.01 3h3xA1 ALA 102 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 3h3xA1 ALA 103 H 0.04 0.37 -0.46 -0.55 8.40 7.80 3h3xA1 ALA 103 HA 0.00 -0.02 0.21 -0.75 4.34 3.78 3h3xA1 ALA 103 HB3 0.02 0.02 0.13 -0.04 1.41 1.55 3h3xA1 LYS 104 H 0.08 0.19 -0.27 -0.55 8.42 7.87 3h3xA1 LYS 104 HA -0.06 0.14 0.43 -0.75 4.32 4.07 3h3xA1 LYS 104 HB2 0.13 0.00 0.07 -0.04 1.87 2.04 3h3xA1 LYS 104 HB3 0.01 0.00 0.07 -0.04 1.79 1.84 3h3xA1 LYS 104 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 3h3xA1 LYS 104 HG3 0.01 -0.05 -0.06 -0.04 1.46 1.32 3h3xA1 LYS 104 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 3h3xA1 LYS 104 HD3 0.09 0.13 0.06 -0.04 1.68 1.91 3h3xA1 LYS 104 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 3h3xA1 LYS 104 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 3h3xA1 ALA 105 H -0.09 0.30 -0.41 -0.55 8.40 7.66 3h3xA1 ALA 105 HA -0.88 0.06 0.54 -0.75 4.34 3.31 3h3xA1 ALA 105 HB3 -0.06 0.02 0.08 -0.04 1.41 1.42 3h3xA1 LYS 106 H -0.59 0.54 0.43 -0.55 8.42 8.25 3h3xA1 LYS 106 HA -0.26 0.06 0.58 -0.75 4.32 3.95 3h3xA1 LYS 106 HB2 -1.16 -0.01 0.06 -0.04 1.87 0.73 3h3xA1 LYS 106 HB3 -0.56 -0.05 0.03 -0.04 1.79 1.17 3h3xA1 LYS 106 HG2 -0.29 0.00 0.10 -0.04 1.46 1.23 3h3xA1 LYS 106 HG3 -0.46 -0.03 0.17 -0.04 1.46 1.09 3h3xA1 LYS 106 HD2 -0.44 -0.04 -0.09 -0.04 1.69 1.07 3h3xA1 LYS 106 HD3 -0.23 -0.04 -0.01 -0.04 1.68 1.36 3h3xA1 LYS 106 HE2 -0.15 -0.05 0.04 -0.04 2.99 2.79 3h3xA1 LYS 106 HE3 -0.06 0.25 0.07 -0.04 2.99 3.20 3h3xA1 GLY 107 H -0.20 0.21 -0.02 -0.55 8.43 7.86 3h3xA1 GLY 107 HA2 -0.01 0.13 0.44 -0.51 4.01 4.06 3h3xA1 GLY 107 HA3 0.11 0.02 0.25 -0.51 4.01 3.87 3h3xA1 ILE 108 H 0.02 0.25 0.17 -0.55 8.25 8.14 3h3xA1 ILE 108 HA 0.04 0.26 1.05 -0.75 4.18 4.78 3h3xA1 ILE 108 HB -0.00 0.06 0.14 -0.04 1.89 2.04 3h3xA1 ILE 108 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 3h3xA1 ILE 108 HG13 -0.01 -0.04 -0.45 -0.04 1.21 0.68 3h3xA1 ILE 108 HG23 -0.01 -0.04 -0.24 -0.04 0.93 0.59 3h3xA1 ILE 108 HD13 -0.00 0.04 -0.12 -0.04 0.88 0.76 3h3xA1 ILE 109 H 0.01 0.80 0.37 -0.55 8.25 8.87 3h3xA1 ILE 109 HA -0.01 0.26 1.09 -0.75 4.18 4.76 3h3xA1 ILE 109 HB -0.01 -0.02 0.17 -0.04 1.89 1.98 3h3xA1 ILE 109 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 3h3xA1 ILE 109 HG13 0.02 -0.06 -0.30 -0.04 1.21 0.82 3h3xA1 ILE 109 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.76 3h3xA1 ILE 109 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.60 3h3xA1 CYS 110 H -0.05 0.71 0.20 -0.55 8.50 8.81 3h3xA1 CYS 110 HA -0.10 0.18 1.05 -0.75 4.58 4.95 3h3xA1 CYS 110 HB2 -0.12 0.05 0.02 -0.04 2.97 2.89 3h3xA1 CYS 110 HB3 -0.13 -0.14 -0.21 -0.04 2.97 2.45 3h3xA1 ILE 111 H -0.19 0.46 0.20 -0.55 8.25 8.17 3h3xA1 ILE 111 HA -0.06 0.17 0.86 -0.75 4.18 4.39 3h3xA1 ILE 111 HB -0.52 0.06 0.02 -0.04 1.89 1.41 3h3xA1 ILE 111 HG12 -0.19 -0.12 -0.17 -0.04 1.49 0.98 3h3xA1 ILE 111 HG13 -0.28 0.08 0.05 -0.04 1.21 1.02 3h3xA1 ILE 111 HG23 -0.48 -0.01 -0.02 -0.04 0.93 0.38 3h3xA1 ILE 111 HD13 -0.99 -0.01 -0.07 -0.04 0.88 -0.23 3h3xA1 GLY 112 H -0.01 0.75 0.22 -0.55 8.43 8.84 3h3xA1 GLY 112 HA2 0.06 0.25 0.50 -0.51 4.01 4.31 3h3xA1 GLY 112 HA3 0.04 -0.05 0.76 -0.51 4.01 4.24 3h3xA1 THR 113 H 0.14 0.54 0.27 -0.55 8.28 8.68 3h3xA1 THR 113 HA 0.12 0.15 0.37 -0.75 4.39 4.28 3h3xA1 THR 113 HB 0.37 -0.04 0.08 -0.04 4.32 4.69 3h3xA1 THR 113 HG23 0.54 0.00 -0.09 -0.04 1.22 1.62 3h3xA1 CYS 114 H 0.16 0.08 -0.19 -0.55 8.50 8.00 3h3xA1 CYS 114 HA 0.15 0.05 -0.08 -0.75 4.58 3.95 3h3xA1 CYS 114 HB2 0.10 -0.07 0.12 -0.04 2.97 3.08 3h3xA1 CYS 114 HB3 0.08 0.05 -0.06 -0.04 2.97 3.00 3h3xA1 SER 115 H 0.01 0.10 -0.25 -0.55 8.46 7.78 3h3xA1 SER 115 HA -0.01 0.30 0.27 -0.75 4.49 4.30 3h3xA1 SER 115 HB2 -0.06 0.01 -0.12 -0.04 3.95 3.75 3h3xA1 SER 115 HB3 -0.03 -0.06 -0.21 -0.04 3.93 3.59 3h3xA1 ALA 116 H -0.14 0.43 -0.31 -0.55 8.40 7.83 3h3xA1 ALA 116 HA -0.29 0.05 0.35 -0.75 4.34 3.70 3h3xA1 ALA 116 HB3 -0.79 0.02 -0.01 -0.04 1.41 0.59 3h3xA1 TYR 117 H -0.04 0.38 -0.15 -0.55 8.29 7.93 3h3xA1 TYR 117 HA 0.04 0.24 0.92 -0.75 4.56 5.01 3h3xA1 TYR 117 HB2 0.11 -0.11 0.06 -0.04 3.06 3.07 3h3xA1 TYR 117 HB3 0.07 0.00 0.16 -0.04 2.98 3.17 3h3xA1 TYR 117 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.07 3h3xA1 TYR 117 HE2 -0.01 0.10 -0.03 -0.04 6.85 6.86 3h3xA1 GLY 118 H 0.10 0.44 -0.01 -0.55 8.43 8.41 3h3xA1 GLY 118 HA2 0.07 0.03 0.01 -0.51 4.01 3.62 3h3xA1 GLY 118 HA3 0.11 0.24 0.74 -0.51 4.01 4.59 3h3xA1 GLY 119 H 0.25 0.14 -0.31 -0.55 8.43 7.97 3h3xA1 GLY 119 HA2 0.45 0.03 0.15 -0.51 4.01 4.13 3h3xA1 GLY 119 HA3 0.25 -0.10 0.12 -0.51 4.01 3.77 3h3xA1 VAL 120 H 0.10 0.08 0.15 -0.55 8.24 8.02 3h3xA1 VAL 120 HA -1.37 0.07 0.12 -0.75 4.13 2.20 3h3xA1 VAL 120 HB -0.44 -0.05 0.13 -0.04 2.12 1.72 3h3xA1 VAL 120 HG13 -0.13 0.01 -0.02 -0.04 0.97 0.80 3h3xA1 VAL 120 HG23 -1.21 0.04 -0.01 -0.04 0.95 -0.27 3h3xA1 GLN 121 H -0.09 0.07 -0.08 -0.55 8.47 7.82 3h3xA1 GLN 121 HA -0.10 0.15 0.53 -0.75 4.36 4.19 3h3xA1 GLN 121 HB2 0.01 -0.01 0.05 -0.04 2.15 2.15 3h3xA1 GLN 121 HB3 -0.02 0.00 0.05 -0.04 2.02 2.00 3h3xA1 GLN 121 HG2 0.01 0.12 -0.18 -0.04 2.40 2.31 3h3xA1 GLN 121 HG3 0.03 -0.01 -0.11 -0.04 2.39 2.26 3h3xA1 GLN 121 HE21 0.06 -0.16 0.10 -0.04 6.97 6.93 3h3xA1 GLN 121 HE22 0.05 0.52 0.09 -0.04 7.69 8.31 3h3xA1 LYS 122 H -0.05 0.42 -0.50 -0.55 8.42 7.75 3h3xA1 LYS 122 HA -0.01 0.05 0.65 -0.75 4.32 4.26 3h3xA1 LYS 122 HB2 0.03 -0.07 -0.22 -0.04 1.87 1.57 3h3xA1 LYS 122 HB3 0.05 0.06 -0.23 -0.04 1.79 1.63 3h3xA1 LYS 122 HG2 0.04 -0.04 -0.11 -0.04 1.46 1.30 3h3xA1 LYS 122 HG3 0.02 0.14 0.06 -0.04 1.46 1.64 3h3xA1 LYS 122 HD2 0.06 -0.05 0.01 -0.04 1.69 1.67 3h3xA1 LYS 122 HD3 0.10 -0.11 0.04 -0.04 1.68 1.66 3h3xA1 LYS 122 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.95 3h3xA1 LYS 122 HE3 0.04 0.05 0.04 -0.04 2.99 3.08 3h3xA1 ALA 123 H -0.13 0.19 -0.27 -0.55 8.40 7.65 3h3xA1 ALA 123 HA 0.01 -0.03 0.38 -0.75 4.34 3.94 3h3xA1 ALA 123 HB3 -0.13 0.01 0.02 -0.04 1.41 1.27 3h3xA1 LYS 124 H 0.00 0.08 0.11 -0.55 8.42 8.06 3h3xA1 LYS 124 HA -0.01 0.01 0.42 -0.75 4.32 3.98 3h3xA1 LYS 124 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 3h3xA1 LYS 124 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 3h3xA1 LYS 124 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 3h3xA1 LYS 124 HG3 0.01 -0.06 0.12 -0.04 1.46 1.49 3h3xA1 LYS 124 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 3h3xA1 LYS 124 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3h3xA1 LYS 124 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 3h3xA1 LYS 124 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 3h3xA1 PRO 125 HA -0.00 0.02 0.31 -0.51 4.44 4.26 3h3xA1 PRO 125 HB2 0.00 0.04 0.13 -0.04 2.28 2.41 3h3xA1 PRO 125 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 3h3xA1 PRO 125 HG2 0.01 0.00 -0.03 -0.04 2.03 1.98 3h3xA1 PRO 125 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 3h3xA1 PRO 125 HD2 -0.00 0.06 0.08 -0.04 3.68 3.77 3h3xA1 PRO 125 HD3 -0.00 0.13 0.42 -0.04 3.65 4.16 3h3xA1 ASN 126 H -0.01 0.70 0.09 -0.55 8.53 8.76 3h3xA1 ASN 126 HA -0.01 0.18 0.32 -0.75 4.76 4.49 3h3xA1 ASN 126 HB2 -0.01 0.26 -0.15 -0.04 2.88 2.95 3h3xA1 ASN 126 HB3 -0.02 0.04 -0.04 -0.04 2.79 2.73 3h3xA1 ASN 126 HD21 -0.01 0.24 0.02 -0.04 7.03 7.24 3h3xA1 ASN 126 HD22 -0.01 0.04 0.03 -0.04 7.74 7.77 3h3xA1 PRO 127 HA 0.04 0.15 0.29 -0.51 4.44 4.41 3h3xA1 PRO 127 HB2 0.30 0.01 -0.03 -0.04 2.28 2.52 3h3xA1 PRO 127 HB3 0.12 0.04 0.06 -0.04 2.02 2.20 3h3xA1 PRO 127 HG2 0.10 -0.03 0.07 -0.04 2.03 2.14 3h3xA1 PRO 127 HG3 0.06 0.05 0.03 -0.04 2.03 2.14 3h3xA1 PRO 127 HD2 0.01 0.20 0.14 -0.04 3.68 4.00 3h3xA1 PRO 127 HD3 0.02 0.12 -0.04 -0.04 3.65 3.71 3h3xA1 SER 128 H 0.05 0.16 -0.20 -0.55 8.46 7.93 3h3xA1 SER 128 HA -0.41 0.20 0.66 -0.75 4.49 4.19 3h3xA1 SER 128 HB2 0.15 -0.04 0.06 -0.04 3.95 4.08 3h3xA1 SER 128 HB3 0.36 0.05 0.01 -0.04 3.93 4.30 3h3xA1 GLN 129 H -0.08 0.48 -0.35 -0.55 8.47 7.97 3h3xA1 GLN 129 HA -0.07 0.17 0.31 -0.75 4.36 4.02 3h3xA1 GLN 129 HB2 -0.20 -0.16 -0.03 -0.04 2.15 1.73 3h3xA1 GLN 129 HB3 -0.10 0.04 0.15 -0.04 2.02 2.06 3h3xA1 GLN 129 HG2 -0.09 0.11 0.05 -0.04 2.40 2.42 3h3xA1 GLN 129 HG3 -0.18 0.08 -0.13 -0.04 2.39 2.12 3h3xA1 GLN 129 HE21 -0.10 -0.04 0.01 -0.04 6.97 6.80 3h3xA1 GLN 129 HE22 -0.10 0.10 0.01 -0.04 7.69 7.66 3h3xA1 ALA 130 H -0.02 0.04 -0.19 -0.55 8.40 7.68 3h3xA1 ALA 130 HA -0.00 0.30 0.46 -0.75 4.34 4.35 3h3xA1 ALA 130 HB3 0.02 -0.02 -0.24 -0.04 1.41 1.13 3h3xA1 LYS 131 H 0.01 0.38 0.32 -0.55 8.42 8.59 3h3xA1 LYS 131 HA 0.03 0.17 0.80 -0.75 4.32 4.56 3h3xA1 LYS 131 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 3h3xA1 LYS 131 HB3 0.02 0.06 -0.00 -0.04 1.79 1.83 3h3xA1 LYS 131 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 3h3xA1 LYS 131 HG3 -0.00 0.11 -0.39 -0.04 1.46 1.14 3h3xA1 LYS 131 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 3h3xA1 LYS 131 HD3 -0.00 0.04 -0.17 -0.04 1.68 1.50 3h3xA1 LYS 131 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.85 3h3xA1 LYS 131 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.86 3h3xA1 GLY 132 H 0.05 0.18 -0.04 -0.55 8.43 8.08 3h3xA1 GLY 132 HA2 0.03 0.17 0.64 -0.51 4.01 4.33 3h3xA1 GLY 132 HA3 0.04 0.07 0.02 -0.51 4.01 3.62 3h3xA1 VAL 133 H -0.02 0.79 0.23 -0.55 8.24 8.69 3h3xA1 VAL 133 HA 0.00 0.05 0.18 -0.75 4.13 3.62 3h3xA1 VAL 133 HB -0.03 0.03 0.08 -0.04 2.12 2.15 3h3xA1 VAL 133 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.70 3h3xA1 VAL 133 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.87 3h3xA1 SER 134 H -0.01 0.19 -0.04 -0.55 8.46 8.05 3h3xA1 SER 134 HA -0.00 0.13 0.29 -0.75 4.49 4.16 3h3xA1 SER 134 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 3h3xA1 SER 134 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.00 3h3xA1 GLU 135 H 0.02 0.02 -0.49 -0.55 8.60 7.61 3h3xA1 GLU 135 HA 0.02 0.12 0.57 -0.75 4.29 4.23 3h3xA1 GLU 135 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 3h3xA1 GLU 135 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 3h3xA1 GLU 135 HG2 0.01 0.06 -0.14 -0.04 2.34 2.23 3h3xA1 GLU 135 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 3h3xA1 ALA 136 H 0.01 0.46 -0.10 -0.55 8.40 8.22 3h3xA1 ALA 136 HA 0.00 0.05 0.40 -0.75 4.34 4.05 3h3xA1 ALA 136 HB3 0.01 -0.03 0.00 -0.04 1.41 1.35 3h3xA1 LEU 137 H 0.00 0.54 -0.15 -0.55 8.37 8.21 3h3xA1 LEU 137 HA 0.00 0.16 0.63 -0.75 4.35 4.38 3h3xA1 LEU 137 HB2 0.00 -0.04 -0.10 -0.04 1.64 1.46 3h3xA1 LEU 137 HB3 0.00 0.03 -0.06 -0.04 1.64 1.57 3h3xA1 LEU 137 HG 0.01 0.04 -0.08 -0.04 1.64 1.56 3h3xA1 LEU 137 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 3h3xA1 LEU 137 HD23 0.01 -0.02 -0.27 -0.04 0.89 0.56 3h3xA1 GLY 138 H 0.00 0.30 -0.17 -0.55 8.43 8.02 3h3xA1 GLY 138 HA2 0.00 0.07 0.33 -0.51 4.01 3.91 3h3xA1 GLY 138 HA3 0.00 0.03 0.52 -0.51 4.01 4.05 3h3xA1 VAL 139 H 0.00 0.12 0.01 -0.55 8.24 7.82 3h3xA1 VAL 139 HA -0.00 0.19 0.85 -0.75 4.13 4.41 3h3xA1 VAL 139 HB -0.01 0.09 -0.08 -0.04 2.12 2.08 3h3xA1 VAL 139 HG13 -0.00 0.06 -0.30 -0.04 0.97 0.69 3h3xA1 VAL 139 HG23 -0.00 -0.05 -0.23 -0.04 0.95 0.62 3h3xA1 LYS 140 H -0.01 0.17 0.10 -0.55 8.42 8.13 3h3xA1 LYS 140 HA -0.00 0.02 0.64 -0.75 4.32 4.22 3h3xA1 LYS 140 HB2 -0.00 0.00 0.10 -0.04 1.87 1.92 3h3xA1 LYS 140 HB3 -0.01 0.02 0.09 -0.04 1.79 1.86 3h3xA1 LYS 140 HG2 -0.01 -0.01 -0.28 -0.04 1.46 1.12 3h3xA1 LYS 140 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.45 3h3xA1 LYS 140 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 3h3xA1 LYS 140 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.62 3h3xA1 LYS 140 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.90 3h3xA1 LYS 140 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 3h3xA1 THR 141 H -0.01 0.15 0.22 -0.55 8.28 8.10 3h3xA1 THR 141 HA -0.01 0.27 0.96 -0.75 4.39 4.85 3h3xA1 THR 141 HB -0.04 -0.03 -0.11 -0.04 4.32 4.10 3h3xA1 THR 141 HG23 -0.02 0.04 -0.29 -0.04 1.22 0.91 3h3xA1 ILE 142 H -0.01 0.75 0.39 -0.55 8.25 8.83 3h3xA1 ILE 142 HA -0.02 0.23 0.98 -0.75 4.18 4.61 3h3xA1 ILE 142 HB -0.00 -0.05 0.27 -0.04 1.89 2.07 3h3xA1 ILE 142 HG12 -0.01 0.05 0.05 -0.04 1.49 1.54 3h3xA1 ILE 142 HG13 -0.00 -0.03 -0.02 -0.04 1.21 1.12 3h3xA1 ILE 142 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 3h3xA1 ILE 142 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 3h3xA1 ASN 143 H -0.05 0.70 0.23 -0.55 8.53 8.86 3h3xA1 ASN 143 HA -0.11 0.07 0.85 -0.75 4.76 4.82 3h3xA1 ASN 143 HB2 -0.10 0.07 -0.06 -0.04 2.88 2.75 3h3xA1 ASN 143 HB3 -0.29 -0.12 -0.03 -0.04 2.79 2.30 3h3xA1 ASN 143 HD21 -0.04 -0.06 -0.01 -0.04 7.03 6.89 3h3xA1 ASN 143 HD22 0.03 0.52 0.13 -0.04 7.74 8.38 3h3xA1 ILE 144 H -0.05 0.75 0.27 -0.55 8.25 8.67 3h3xA1 ILE 144 HA 0.04 0.20 0.90 -0.75 4.18 4.56 3h3xA1 ILE 144 HB 0.12 -0.15 0.27 -0.04 1.89 2.09 3h3xA1 ILE 144 HG12 0.06 0.06 -0.27 -0.04 1.49 1.30 3h3xA1 ILE 144 HG13 0.19 -0.04 -0.08 -0.04 1.21 1.24 3h3xA1 ILE 144 HG23 0.23 -0.02 -0.13 -0.04 0.93 0.98 3h3xA1 ILE 144 HD13 0.15 0.08 -0.13 -0.04 0.88 0.94 3h3xA1 PRO 145 HA 0.03 -0.11 0.20 -0.51 4.44 4.06 3h3xA1 PRO 145 HB2 0.18 -0.02 0.04 -0.04 2.28 2.44 3h3xA1 PRO 145 HB3 0.08 -0.01 -0.08 -0.04 2.02 1.97 3h3xA1 PRO 145 HG2 -0.19 0.10 0.00 -0.04 2.03 1.90 3h3xA1 PRO 145 HG3 0.03 0.11 -0.03 -0.04 2.03 2.10 3h3xA1 PRO 145 HD2 -0.99 0.08 0.10 -0.04 3.68 2.82 3h3xA1 PRO 145 HD3 -0.31 0.32 -0.54 -0.04 3.65 3.08 3h3xA1 GLY 146 H 0.12 0.14 0.13 -0.55 8.43 8.27 3h3xA1 GLY 146 HA2 0.04 -0.00 0.05 -0.51 4.01 3.58 3h3xA1 GLY 146 HA3 0.14 0.20 0.21 -0.51 4.01 4.05 3h3xA1 CYS 147 H 0.00 0.30 -0.23 -0.55 8.50 8.02 3h3xA1 CYS 147 HA 0.14 0.02 0.89 -0.75 4.58 4.87 3h3xA1 CYS 147 HB2 0.17 0.04 -0.13 -0.04 2.97 3.01 3h3xA1 CYS 147 HB3 0.03 0.05 0.18 -0.04 2.97 3.20 3h3xA1 PRO 148 HA 0.09 0.10 -0.03 -0.51 4.44 4.08 3h3xA1 PRO 148 HB2 0.08 0.20 -0.04 -0.04 2.28 2.48 3h3xA1 PRO 148 HB3 0.07 -0.20 -0.28 -0.04 2.02 1.57 3h3xA1 PRO 148 HG2 0.06 0.11 -0.07 -0.04 2.03 2.08 3h3xA1 PRO 148 HG3 0.04 0.10 -0.02 -0.04 2.03 2.12 3h3xA1 PRO 148 HD2 -0.05 0.12 0.34 -0.04 3.68 4.04 3h3xA1 PRO 148 HD3 0.02 0.08 0.04 -0.04 3.65 3.75 3h3xA1 PRO 149 HA 0.19 0.05 0.53 -0.51 4.44 4.70 3h3xA1 PRO 149 HB2 0.13 0.05 -0.12 -0.04 2.28 2.30 3h3xA1 PRO 149 HB3 0.18 0.34 -0.16 -0.04 2.02 2.33 3h3xA1 PRO 149 HG2 0.03 -0.01 -0.06 -0.04 2.03 1.96 3h3xA1 PRO 149 HG3 0.04 0.15 0.11 -0.04 2.03 2.30 3h3xA1 PRO 149 HD2 0.06 -0.02 0.07 -0.04 3.68 3.74 3h3xA1 PRO 149 HD3 0.08 0.16 -0.01 -0.04 3.65 3.84 3h3xA1 ASN 150 H 0.11 0.10 0.13 -0.55 8.53 8.32 3h3xA1 ASN 150 HA 0.16 0.19 0.60 -0.75 4.76 4.96 3h3xA1 ASN 150 HB2 -0.29 0.01 0.14 -0.04 2.88 2.71 3h3xA1 ASN 150 HB3 -0.22 -0.16 0.10 -0.04 2.79 2.47 3h3xA1 ASN 150 HD21 -0.65 0.63 0.07 -0.04 7.03 7.03 3h3xA1 ASN 150 HD22 -1.14 -0.14 -0.05 -0.04 7.74 6.36 3h3xA1 PRO 151 HA 0.12 0.03 0.33 -0.51 4.44 4.41 3h3xA1 PRO 151 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.16 3h3xA1 PRO 151 HB3 0.08 0.30 0.07 -0.04 2.02 2.43 3h3xA1 PRO 151 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.98 3h3xA1 PRO 151 HG3 0.06 0.15 -0.02 -0.04 2.03 2.17 3h3xA1 PRO 151 HD2 0.09 0.03 0.27 -0.04 3.68 4.03 3h3xA1 PRO 151 HD3 0.12 0.22 0.15 -0.04 3.65 4.09 3h3xA1 ILE 152 H -0.11 0.14 -0.28 -0.55 8.25 7.45 3h3xA1 ILE 152 HA -0.14 0.10 0.43 -0.75 4.18 3.82 3h3xA1 ILE 152 HB -0.23 -0.06 0.02 -0.04 1.89 1.57 3h3xA1 ILE 152 HG12 -0.11 0.05 0.03 -0.04 1.49 1.43 3h3xA1 ILE 152 HG13 -0.12 -0.11 0.04 -0.04 1.21 0.99 3h3xA1 ILE 152 HG23 -0.18 0.03 -0.12 -0.04 0.93 0.62 3h3xA1 ILE 152 HD13 -0.14 0.04 0.02 -0.04 0.88 0.75 3h3xA1 ASN 153 H -0.28 0.24 -0.26 -0.55 8.53 7.68 3h3xA1 ASN 153 HA -1.73 0.10 0.46 -0.75 4.76 2.84 3h3xA1 ASN 153 HB2 -0.12 0.09 0.08 -0.04 2.88 2.89 3h3xA1 ASN 153 HB3 -0.21 0.02 0.05 -0.04 2.79 2.61 3h3xA1 ASN 153 HD21 -0.37 -0.09 0.06 -0.04 7.03 6.58 3h3xA1 ASN 153 HD22 -0.18 0.07 0.06 -0.04 7.74 7.65 3h3xA1 PHE 154 H 0.03 0.27 -0.21 -0.55 8.34 7.87 3h3xA1 PHE 154 HA -0.06 0.09 0.45 -0.75 4.62 4.35 3h3xA1 PHE 154 HB2 -0.02 -0.03 0.01 -0.04 3.15 3.07 3h3xA1 PHE 154 HB3 -0.01 0.03 0.11 -0.04 3.06 3.15 3h3xA1 PHE 154 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 3h3xA1 PHE 154 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.24 3h3xA1 PHE 154 HZ -0.45 0.02 -0.08 -0.04 7.32 6.76 3h3xA1 VAL 155 H 0.00 0.69 0.10 -0.55 8.24 8.48 3h3xA1 VAL 155 HA -0.31 0.01 0.36 -0.75 4.13 3.43 3h3xA1 VAL 155 HB -0.05 0.06 0.10 -0.04 2.12 2.19 3h3xA1 VAL 155 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 3h3xA1 VAL 155 HG23 0.12 -0.01 0.06 -0.04 0.95 1.08 3h3xA1 GLY 156 H -0.18 0.37 -0.26 -0.55 8.43 7.82 3h3xA1 GLY 156 HA2 0.05 0.04 0.42 -0.51 4.01 4.01 3h3xA1 GLY 156 HA3 0.07 0.14 0.29 -0.51 4.01 3.99 3h3xA1 ALA 157 H -0.05 0.39 -0.30 -0.55 8.40 7.89 3h3xA1 ALA 157 HA 0.12 0.01 0.47 -0.75 4.34 4.18 3h3xA1 ALA 157 HB3 0.03 0.04 0.13 -0.04 1.41 1.56 3h3xA1 VAL 158 H -0.31 0.52 -0.09 -0.55 8.24 7.82 3h3xA1 VAL 158 HA -0.24 0.01 0.29 -0.75 4.13 3.44 3h3xA1 VAL 158 HB -0.36 0.05 0.15 -0.04 2.12 1.92 3h3xA1 VAL 158 HG13 -0.21 -0.00 -0.16 -0.04 0.97 0.56 3h3xA1 VAL 158 HG23 -0.84 0.04 -0.03 -0.04 0.95 0.08 3h3xA1 VAL 159 H -0.10 0.73 -0.06 -0.55 8.24 8.25 3h3xA1 VAL 159 HA -0.08 0.02 0.31 -0.75 4.13 3.63 3h3xA1 VAL 159 HB -0.01 0.09 0.13 -0.04 2.12 2.28 3h3xA1 VAL 159 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 3h3xA1 VAL 159 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 3h3xA1 HIS 160 H 0.10 0.54 -0.19 -0.55 8.41 8.31 3h3xA1 HIS 160 HA -0.02 -0.05 0.44 -0.75 4.63 4.25 3h3xA1 HIS 160 HB2 0.02 0.07 0.16 -0.04 3.26 3.47 3h3xA1 HIS 160 HB3 0.01 0.09 0.21 -0.04 3.20 3.46 3h3xA1 HIS 160 HD2 -0.05 -0.03 -0.01 -0.04 6.97 6.84 3h3xA1 HIS 160 HE1 -0.02 0.01 -0.45 -0.04 7.75 7.24 3h3xA1 VAL 161 H 0.02 0.59 -0.10 -0.55 8.24 8.21 3h3xA1 VAL 161 HA 0.10 0.21 0.37 -0.75 4.13 4.06 3h3xA1 VAL 161 HB -0.14 0.06 0.13 -0.04 2.12 2.14 3h3xA1 VAL 161 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 3h3xA1 VAL 161 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 3h3xA1 LEU 162 H -0.14 0.52 -0.08 -0.55 8.37 8.12 3h3xA1 LEU 162 HA -0.10 0.03 0.38 -0.75 4.35 3.90 3h3xA1 LEU 162 HB2 -0.09 0.06 0.03 -0.04 1.64 1.60 3h3xA1 LEU 162 HB3 -0.07 -0.01 0.05 -0.04 1.64 1.56 3h3xA1 LEU 162 HG -0.23 0.20 -0.03 -0.04 1.64 1.54 3h3xA1 LEU 162 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.67 3h3xA1 LEU 162 HD23 -0.62 -0.04 -0.09 -0.04 0.89 0.09 3h3xA1 THR 163 H -0.06 0.23 -0.30 -0.55 8.28 7.61 3h3xA1 THR 163 HA -0.03 0.24 1.06 -0.75 4.39 4.91 3h3xA1 THR 163 HB -0.05 -0.07 0.05 -0.04 4.32 4.21 3h3xA1 THR 163 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 3h3xA1 LYS 164 H -0.10 0.53 0.19 -0.55 8.42 8.49 3h3xA1 LYS 164 HA -0.10 0.16 1.03 -0.75 4.32 4.65 3h3xA1 LYS 164 HB2 -0.76 0.11 0.17 -0.04 1.87 1.34 3h3xA1 LYS 164 HB3 -0.32 -0.08 -0.05 -0.04 1.79 1.30 3h3xA1 LYS 164 HG2 -0.18 -0.02 -0.00 -0.04 1.46 1.22 3h3xA1 LYS 164 HG3 -0.22 -0.01 -0.23 -0.04 1.46 0.96 3h3xA1 LYS 164 HD2 -0.49 -0.01 -0.02 -0.04 1.69 1.13 3h3xA1 LYS 164 HD3 -0.63 -0.03 -0.03 -0.04 1.68 0.95 3h3xA1 LYS 164 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.78 3h3xA1 LYS 164 HE3 -0.12 0.01 -0.04 -0.04 2.99 2.80 3h3xA1 GLY 165 H 0.05 0.57 0.30 -0.55 8.43 8.81 3h3xA1 GLY 165 HA2 0.06 0.09 0.30 -0.51 4.01 3.95 3h3xA1 GLY 165 HA3 0.06 0.10 0.71 -0.51 4.01 4.37 3h3xA1 ILE 166 H 0.06 0.13 0.11 -0.55 8.25 8.00 3h3xA1 ILE 166 HA 0.03 0.11 0.58 -0.75 4.18 4.15 3h3xA1 ILE 166 HB 0.02 -0.04 0.15 -0.04 1.89 1.98 3h3xA1 ILE 166 HG12 0.03 -0.01 0.03 -0.04 1.49 1.49 3h3xA1 ILE 166 HG13 0.05 -0.01 -0.01 -0.04 1.21 1.21 3h3xA1 ILE 166 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.76 3h3xA1 ILE 166 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 3h3xA1 PRO 167 HA -0.17 0.04 0.45 -0.51 4.44 4.25 3h3xA1 PRO 167 HB2 -0.27 -0.03 -0.12 -0.04 2.28 1.82 3h3xA1 PRO 167 HB3 -0.88 0.02 0.07 -0.04 2.02 1.18 3h3xA1 PRO 167 HG2 -0.14 -0.01 0.02 -0.04 2.03 1.86 3h3xA1 PRO 167 HG3 -0.27 0.02 0.07 -0.04 2.03 1.81 3h3xA1 PRO 167 HD2 -0.07 0.04 0.26 -0.04 3.68 3.87 3h3xA1 PRO 167 HD3 -0.21 0.30 0.17 -0.04 3.65 3.87 3h3xA1 ASP 168 H -0.08 0.09 0.13 -0.55 8.40 7.99 3h3xA1 ASP 168 HA -0.04 0.09 0.53 -0.75 4.63 4.46 3h3xA1 ASP 168 HB2 -0.06 -0.11 0.13 -0.04 2.71 2.63 3h3xA1 ASP 168 HB3 -0.04 0.06 -0.02 -0.04 2.70 2.67 3h3xA1 LEU 169 H -0.03 0.17 0.20 -0.55 8.37 8.17 3h3xA1 LEU 169 HA -0.03 0.19 0.53 -0.75 4.35 4.29 3h3xA1 LEU 169 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 3h3xA1 LEU 169 HB3 -0.02 -0.10 -0.12 -0.04 1.64 1.36 3h3xA1 LEU 169 HG -0.03 0.11 -0.00 -0.04 1.64 1.68 3h3xA1 LEU 169 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3h3xA1 LEU 169 HD23 -0.03 0.03 -0.35 -0.04 0.89 0.50 3h3xA1 ASP 170 H -0.03 0.51 0.18 -0.55 8.40 8.51 3h3xA1 ASP 170 HA -0.05 0.24 0.87 -0.75 4.63 4.95 3h3xA1 ASP 170 HB2 -0.10 -0.07 0.20 -0.04 2.71 2.70 3h3xA1 ASP 170 HB3 -0.07 0.09 0.07 -0.04 2.70 2.74 3h3xA1 GLU 171 H -0.06 0.18 0.14 -0.55 8.60 8.31 3h3xA1 GLU 171 HA -0.02 0.13 0.37 -0.75 4.29 4.02 3h3xA1 GLU 171 HB2 -0.03 0.05 0.05 -0.04 2.09 2.12 3h3xA1 GLU 171 HB3 -0.03 0.05 0.13 -0.04 1.99 2.10 3h3xA1 GLU 171 HG2 -0.08 -0.04 0.16 -0.04 2.34 2.35 3h3xA1 GLU 171 HG3 -0.08 -0.04 0.08 -0.04 2.34 2.26 3h3xA1 ASN 172 H -0.04 -0.00 -0.33 -0.55 8.53 7.62 3h3xA1 ASN 172 HA 0.05 0.25 0.79 -0.75 4.76 5.11 3h3xA1 ASN 172 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.84 3h3xA1 ASN 172 HB3 0.07 0.02 0.19 -0.04 2.79 3.03 3h3xA1 ASN 172 HD21 -0.09 0.05 0.02 -0.04 7.03 6.96 3h3xA1 ASN 172 HD22 -0.09 0.01 0.04 -0.04 7.74 7.66 3h3xA1 GLY 173 H 0.00 0.58 -0.34 -0.55 8.43 8.12 3h3xA1 GLY 173 HA2 -0.01 0.10 0.32 -0.51 4.01 3.92 3h3xA1 GLY 173 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 3h3xA1 ARG 174 H -0.03 -0.10 -0.35 -0.55 8.46 7.44 3h3xA1 ARG 174 HA -0.10 0.51 0.84 -0.75 4.34 4.84 3h3xA1 ARG 174 HB2 -0.09 -0.13 -0.01 -0.04 1.90 1.63 3h3xA1 ARG 174 HB3 -0.58 0.06 0.06 -0.04 1.80 1.29 3h3xA1 ARG 174 HG2 -0.23 0.07 -0.05 -0.04 1.67 1.42 3h3xA1 ARG 174 HG3 -0.02 -0.04 -0.16 -0.04 1.67 1.41 3h3xA1 ARG 174 HD2 -0.44 0.02 0.01 -0.04 3.22 2.76 3h3xA1 ARG 174 HD3 -0.02 0.06 0.04 -0.04 3.22 3.25 3h3xA1 PRO 175 HA -0.02 0.37 0.60 -0.51 4.44 4.88 3h3xA1 PRO 175 HB2 0.10 -0.17 0.10 -0.04 2.28 2.27 3h3xA1 PRO 175 HB3 -0.08 0.08 0.06 -0.04 2.02 2.04 3h3xA1 PRO 175 HG2 0.30 0.02 0.09 -0.04 2.03 2.40 3h3xA1 PRO 175 HG3 0.06 0.12 0.05 -0.04 2.03 2.22 3h3xA1 PRO 175 HD2 0.27 0.02 0.29 -0.04 3.68 4.22 3h3xA1 PRO 175 HD3 0.04 0.37 0.31 -0.04 3.65 4.33 3h3xA1 LYS 176 H -0.05 0.71 0.28 -0.55 8.42 8.81 3h3xA1 LYS 176 HA 0.02 -0.02 0.23 -0.75 4.32 3.80 3h3xA1 LYS 176 HB2 -0.07 0.05 0.03 -0.04 1.87 1.84 3h3xA1 LYS 176 HB3 -0.05 0.01 -0.01 -0.04 1.79 1.70 3h3xA1 LYS 176 HG2 -0.04 -0.02 -0.08 -0.04 1.46 1.28 3h3xA1 LYS 176 HG3 -0.03 0.01 -0.18 -0.04 1.46 1.22 3h3xA1 LYS 176 HD2 -0.04 0.00 -0.37 -0.04 1.69 1.24 3h3xA1 LYS 176 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.49 3h3xA1 LYS 176 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.80 3h3xA1 LYS 176 HE3 -0.04 0.09 -0.22 -0.04 2.99 2.78 3h3xA1 LEU 177 H -0.25 0.14 -0.27 -0.55 8.37 7.44 3h3xA1 LEU 177 HA -0.29 0.09 0.43 -0.75 4.35 3.83 3h3xA1 LEU 177 HB2 -1.02 -0.04 -0.04 -0.04 1.64 0.50 3h3xA1 LEU 177 HB3 -1.22 0.04 -0.11 -0.04 1.64 0.31 3h3xA1 LEU 177 HG -0.31 -0.04 0.02 -0.04 1.64 1.26 3h3xA1 LEU 177 HD13 -0.25 0.02 -0.05 -0.04 0.93 0.61 3h3xA1 LEU 177 HD23 -0.16 0.01 0.00 -0.04 0.89 0.70 3h3xA1 PHE 178 H -0.19 0.36 -0.27 -0.55 8.34 7.69 3h3xA1 PHE 178 HA -0.18 0.25 0.96 -0.75 4.62 4.90 3h3xA1 PHE 178 HB2 -0.49 0.07 0.02 -0.04 3.15 2.71 3h3xA1 PHE 178 HB3 -0.43 -0.12 0.06 -0.04 3.06 2.53 3h3xA1 PHE 178 HD2 -0.02 0.05 -0.05 -0.04 7.28 7.22 3h3xA1 PHE 178 HE2 -0.04 0.04 -0.08 -0.04 7.38 7.26 3h3xA1 PHE 178 HZ -0.02 0.00 -0.13 -0.04 7.32 7.13 3h3xA1 TYR 179 H 0.16 0.39 0.04 -0.55 8.29 8.33 3h3xA1 TYR 179 HA 0.12 0.11 0.57 -0.75 4.56 4.60 3h3xA1 TYR 179 HB2 0.05 0.06 -0.18 -0.04 3.06 2.95 3h3xA1 TYR 179 HB3 0.10 0.00 0.00 -0.04 2.98 3.04 3h3xA1 TYR 179 HD2 0.14 0.25 -0.01 -0.04 7.15 7.49 3h3xA1 TYR 179 HE2 0.13 -0.01 0.04 -0.04 6.85 6.98 3h3xA1 GLY 180 H 0.05 0.29 -0.27 -0.55 8.43 7.94 3h3xA1 GLY 180 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 3h3xA1 GLY 180 HA3 0.03 0.14 0.28 -0.51 4.01 3.96 3h3xA1 GLU 181 H 0.13 0.12 -0.43 -0.55 8.60 7.87 3h3xA1 GLU 181 HA 0.13 0.15 0.86 -0.75 4.29 4.68 3h3xA1 GLU 181 HB2 -0.02 0.01 -0.10 -0.04 2.09 1.94 3h3xA1 GLU 181 HB3 -0.03 0.05 -0.09 -0.04 1.99 1.89 3h3xA1 GLU 181 HG2 0.01 0.05 -0.15 -0.04 2.34 2.21 3h3xA1 GLU 181 HG3 0.01 -0.10 -0.39 -0.04 2.34 1.82 3h3xA1 LEU 182 H -0.10 0.13 0.12 -0.55 8.37 7.97 3h3xA1 LEU 182 HA -0.43 0.24 0.56 -0.75 4.35 3.96 3h3xA1 LEU 182 HB2 -0.14 -0.06 0.14 -0.04 1.64 1.53 3h3xA1 LEU 182 HB3 -0.16 -0.08 0.02 -0.04 1.64 1.39 3h3xA1 LEU 182 HG -0.64 -0.01 -0.03 -0.04 1.64 0.92 3h3xA1 LEU 182 HD13 -0.10 0.01 0.04 -0.04 0.93 0.83 3h3xA1 LEU 182 HD23 -0.61 0.01 -0.35 -0.04 0.89 -0.10 3h3xA1 VAL 183 H -0.10 0.69 0.42 -0.55 8.24 8.71 3h3xA1 VAL 183 HA -0.10 0.12 0.38 -0.75 4.13 3.77 3h3xA1 VAL 183 HB 0.06 0.04 0.28 -0.04 2.12 2.47 3h3xA1 VAL 183 HG13 0.23 -0.03 -0.08 -0.04 0.97 1.04 3h3xA1 VAL 183 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.88 3h3xA1 HIS 184 H 0.06 0.39 -0.13 -0.55 8.41 8.19 3h3xA1 HIS 184 HA -0.02 -0.03 0.26 -0.75 4.63 4.09 3h3xA1 HIS 184 HB2 -0.10 -0.22 -0.74 -0.04 3.26 2.16 3h3xA1 HIS 184 HB3 -0.16 0.09 -0.13 -0.04 3.20 2.95 3h3xA1 HIS 184 HD2 -0.27 0.06 -0.13 -0.04 6.97 6.58 3h3xA1 HIS 184 HE1 -1.71 -0.02 -0.04 -0.04 7.75 5.93 3h3xA1 ASP 185 H -0.07 0.12 -0.34 -0.55 8.40 7.56 3h3xA1 ASP 185 HA -0.22 0.06 0.44 -0.75 4.63 4.16 3h3xA1 ASP 185 HB2 -0.08 0.08 0.06 -0.04 2.71 2.73 3h3xA1 ASP 185 HB3 -0.08 0.03 0.05 -0.04 2.70 2.66 3h3xA1 ASN 186 H -0.12 0.40 -0.38 -0.55 8.53 7.88 3h3xA1 ASN 186 HA -0.11 0.23 0.89 -0.75 4.76 5.02 3h3xA1 ASN 186 HB2 -0.19 0.01 0.03 -0.04 2.88 2.69 3h3xA1 ASN 186 HB3 -0.17 -0.03 0.08 -0.04 2.79 2.63 3h3xA1 ASN 186 HD21 -0.09 -0.02 -0.10 -0.04 7.03 6.79 3h3xA1 ASN 186 HD22 -0.13 -0.01 -0.07 -0.04 7.74 7.49 3h3xA1 CYS 187 H -0.12 0.41 -0.24 -0.55 8.50 8.01 3h3xA1 CYS 187 HA 0.16 0.13 0.49 -0.75 4.58 4.61 3h3xA1 CYS 187 HB2 0.16 0.02 0.04 -0.04 2.97 3.15 3h3xA1 CYS 187 HB3 -0.02 0.04 0.16 -0.04 2.97 3.11 3h3xA1 PRO 188 HA 0.03 0.13 0.40 -0.51 4.44 4.49 3h3xA1 PRO 188 HB2 0.14 0.04 -0.03 -0.04 2.28 2.38 3h3xA1 PRO 188 HB3 0.08 0.07 0.13 -0.04 2.02 2.26 3h3xA1 PRO 188 HG2 0.33 0.01 0.08 -0.04 2.03 2.40 3h3xA1 PRO 188 HG3 0.14 0.14 0.11 -0.04 2.03 2.37 3h3xA1 PRO 188 HD2 0.54 -0.03 0.17 -0.04 3.68 4.32 3h3xA1 PRO 188 HD3 0.24 0.27 0.31 -0.04 3.65 4.44 3h3xA1 ARG 189 H 0.14 -0.04 -0.57 -0.55 8.46 7.44 3h3xA1 ARG 189 HA 0.07 0.26 0.68 -0.75 4.34 4.59 3h3xA1 ARG 189 HB2 0.16 -0.10 -0.02 -0.04 1.90 1.91 3h3xA1 ARG 189 HB3 0.19 -0.13 0.05 -0.04 1.80 1.87 3h3xA1 ARG 189 HG2 0.20 0.25 -0.04 -0.04 1.67 2.05 3h3xA1 ARG 189 HG3 0.13 -0.08 -0.14 -0.04 1.67 1.55 3h3xA1 ARG 189 HD2 0.10 -0.22 -0.13 -0.04 3.22 2.93 3h3xA1 ARG 189 HD3 0.17 0.15 -0.58 -0.04 3.22 2.92 3h3xA1 LEU 190 H -0.01 0.57 -0.20 -0.55 8.37 8.18 3h3xA1 LEU 190 HA -0.02 -0.10 0.38 -0.75 4.35 3.85 3h3xA1 LEU 190 HB2 -0.24 0.08 0.17 -0.04 1.64 1.60 3h3xA1 LEU 190 HB3 -0.11 0.12 0.05 -0.04 1.64 1.66 3h3xA1 LEU 190 HG -0.10 -0.07 -0.12 -0.04 1.64 1.31 3h3xA1 LEU 190 HD13 -0.69 0.01 -0.01 -0.04 0.93 0.20 3h3xA1 LEU 190 HD23 -0.17 0.03 -0.01 -0.04 0.89 0.69 3h3xA1 PRO 191 HA -0.06 0.05 0.58 -0.51 4.44 4.51 3h3xA1 PRO 191 HB2 -0.26 0.06 -0.03 -0.04 2.28 2.00 3h3xA1 PRO 191 HB3 -0.11 0.02 0.06 -0.04 2.02 1.95 3h3xA1 PRO 191 HG2 -0.12 0.11 0.03 -0.04 2.03 2.00 3h3xA1 PRO 191 HG3 -0.08 0.02 0.01 -0.04 2.03 1.94 3h3xA1 PRO 191 HD2 -0.10 0.25 -0.28 -0.04 3.68 3.51 3h3xA1 PRO 191 HD3 -0.07 0.12 -0.04 -0.04 3.65 3.62 3h3xA1 HIS 192 H -0.15 0.35 -0.19 -0.55 8.41 7.88 3h3xA1 HIS 192 HA -0.29 0.06 0.56 -0.75 4.63 4.21 3h3xA1 HIS 192 HB2 -0.08 0.13 0.28 -0.04 3.26 3.55 3h3xA1 HIS 192 HB3 -0.35 0.10 0.21 -0.04 3.20 3.12 3h3xA1 HIS 192 HD2 0.04 0.27 0.11 -0.04 6.97 7.34 3h3xA1 HIS 192 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.57 3h3xA1 PHE 193 H 0.17 0.38 0.00 -0.55 8.34 8.34 3h3xA1 PHE 193 HA -0.25 -0.03 0.39 -0.75 4.62 3.98 3h3xA1 PHE 193 HB2 0.13 -0.12 0.06 -0.04 3.15 3.18 3h3xA1 PHE 193 HB3 0.04 0.15 0.17 -0.04 3.06 3.38 3h3xA1 PHE 193 HD2 0.10 -0.02 -0.15 -0.04 7.28 7.17 3h3xA1 PHE 193 HE2 -0.55 0.02 -0.06 -0.04 7.38 6.74 3h3xA1 PHE 193 HZ -0.28 0.02 -0.04 -0.04 7.32 6.98 3h3xA1 GLU 194 H 0.15 0.67 -0.09 -0.55 8.60 8.78 3h3xA1 GLU 194 HA 0.07 0.01 0.36 -0.75 4.29 3.98 3h3xA1 GLU 194 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 3h3xA1 GLU 194 HB3 0.01 -0.02 0.02 -0.04 1.99 1.95 3h3xA1 GLU 194 HG2 0.11 -0.03 0.03 -0.04 2.34 2.42 3h3xA1 GLU 194 HG3 0.20 -0.03 0.02 -0.04 2.34 2.49 3h3xA1 ALA 195 H -0.12 0.36 -0.38 -0.55 8.40 7.71 3h3xA1 ALA 195 HA -0.10 0.11 0.70 -0.75 4.34 4.30 3h3xA1 ALA 195 HB3 -0.11 -0.02 0.11 -0.04 1.41 1.35 3h3xA1 SER 196 H -0.35 0.46 -0.39 -0.55 8.46 7.62 3h3xA1 SER 196 HA -0.92 0.01 0.28 -0.75 4.49 3.11 3h3xA1 SER 196 HB2 -0.10 0.12 -0.09 -0.04 3.95 3.84 3h3xA1 SER 196 HB3 -0.01 -0.09 0.24 -0.04 3.93 4.03 3h3xA1 GLU 197 H -0.56 0.61 -0.14 -0.55 8.60 7.96 3h3xA1 GLU 197 HA -0.26 0.13 0.86 -0.75 4.29 4.27 3h3xA1 GLU 197 HB2 -0.93 -0.11 0.17 -0.04 2.09 1.17 3h3xA1 GLU 197 HB3 -1.43 -0.02 0.02 -0.04 1.99 0.52 3h3xA1 GLU 197 HG2 -0.24 0.08 -0.16 -0.04 2.34 1.98 3h3xA1 GLU 197 HG3 -0.29 0.01 -0.24 -0.04 2.34 1.78 3h3xA1 PHE 198 H 0.12 0.28 0.04 -0.55 8.34 8.24 3h3xA1 PHE 198 HA 0.09 0.20 0.64 -0.75 4.62 4.80 3h3xA1 PHE 198 HB2 0.04 0.03 -0.09 -0.04 3.15 3.09 3h3xA1 PHE 198 HB3 0.05 0.02 -0.17 -0.04 3.06 2.92 3h3xA1 PHE 198 HD2 0.07 -0.00 -0.14 -0.04 7.28 7.17 3h3xA1 PHE 198 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.25 3h3xA1 PHE 198 HZ -0.43 0.06 -0.03 -0.04 7.32 6.88 3h3xA1 ALA 199 H 0.22 0.51 -0.03 -0.55 8.40 8.55 3h3xA1 ALA 199 HA 0.04 0.00 0.65 -0.75 4.34 4.27 3h3xA1 ALA 199 HB3 -0.05 0.04 -0.09 -0.04 1.41 1.27 3h3xA1 PRO 200 HA -0.05 0.19 0.66 -0.51 4.44 4.74 3h3xA1 PRO 200 HB2 -0.03 0.01 0.00 -0.04 2.28 2.23 3h3xA1 PRO 200 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 3h3xA1 PRO 200 HG2 -0.04 -0.06 0.07 -0.04 2.03 1.96 3h3xA1 PRO 200 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 3h3xA1 PRO 200 HD2 -0.05 -0.09 0.28 -0.04 3.68 3.78 3h3xA1 PRO 200 HD3 0.03 0.36 0.27 -0.04 3.65 4.26 3h3xA1 SER 201 H -0.12 0.17 0.01 -0.55 8.46 7.97 3h3xA1 SER 201 HA -0.25 0.23 0.46 -0.75 4.49 4.18 3h3xA1 SER 201 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.98 3h3xA1 SER 201 HB3 -0.06 0.22 -0.14 -0.04 3.93 3.90 3h3xA1 PHE 202 H 0.01 0.21 0.15 -0.55 8.34 8.16 3h3xA1 PHE 202 HA -0.01 0.18 0.49 -0.75 4.62 4.52 3h3xA1 PHE 202 HB2 -0.04 -0.03 0.13 -0.04 3.15 3.17 3h3xA1 PHE 202 HB3 -0.01 0.08 0.10 -0.04 3.06 3.18 3h3xA1 PHE 202 HD2 -0.05 0.02 0.07 -0.04 7.28 7.27 3h3xA1 PHE 202 HE2 -0.09 0.12 0.09 -0.04 7.38 7.46 3h3xA1 PHE 202 HZ 0.01 0.08 0.07 -0.04 7.32 7.43 3h3xA1 ASP 203 H 0.04 -0.01 -0.21 -0.55 8.40 7.68 3h3xA1 ASP 203 HA 0.04 0.24 0.58 -0.75 4.63 4.73 3h3xA1 ASP 203 HB2 0.01 0.04 0.09 -0.04 2.71 2.80 3h3xA1 ASP 203 HB3 0.04 -0.00 0.02 -0.04 2.70 2.71 3h3xA1 SER 204 H -0.03 0.14 -0.39 -0.55 8.46 7.63 3h3xA1 SER 204 HA -0.05 0.09 0.35 -0.75 4.49 4.13 3h3xA1 SER 204 HB2 -0.08 -0.05 0.17 -0.04 3.95 3.95 3h3xA1 SER 204 HB3 -0.06 0.02 0.12 -0.04 3.93 3.97 3h3xA1 GLU 205 H -0.08 0.15 0.18 -0.55 8.60 8.31 3h3xA1 GLU 205 HA -0.09 0.18 0.64 -0.75 4.29 4.26 3h3xA1 GLU 205 HB2 -0.11 -0.04 0.14 -0.04 2.09 2.04 3h3xA1 GLU 205 HB3 -0.13 0.06 0.02 -0.04 1.99 1.90 3h3xA1 GLU 205 HG2 -0.05 -0.02 0.10 -0.04 2.34 2.32 3h3xA1 GLU 205 HG3 -0.06 0.03 0.05 -0.04 2.34 2.32 3h3xA1 GLU 206 H -0.22 0.07 -0.08 -0.55 8.60 7.82 3h3xA1 GLU 206 HA -1.04 0.12 0.33 -0.75 4.29 2.95 3h3xA1 GLU 206 HB2 -0.16 -0.10 0.12 -0.04 2.09 1.91 3h3xA1 GLU 206 HB3 -0.25 0.06 -0.22 -0.04 1.99 1.53 3h3xA1 GLU 206 HG2 0.03 0.16 -0.00 -0.04 2.34 2.49 3h3xA1 GLU 206 HG3 -0.56 0.01 -0.01 -0.04 2.34 1.74 3h3xA1 ALA 207 H -0.13 0.04 -0.32 -0.55 8.40 7.45 3h3xA1 ALA 207 HA -0.03 0.05 0.37 -0.75 4.34 3.98 3h3xA1 ALA 207 HB3 -0.02 0.09 0.05 -0.04 1.41 1.49 3h3xA1 LYS 208 H -0.09 0.31 -0.30 -0.55 8.42 7.78 3h3xA1 LYS 208 HA -0.01 0.05 0.39 -0.75 4.32 3.99 3h3xA1 LYS 208 HB2 -0.08 0.07 0.20 -0.04 1.87 2.02 3h3xA1 LYS 208 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.71 3h3xA1 LYS 208 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 3h3xA1 LYS 208 HG3 -0.02 0.14 0.01 -0.04 1.46 1.54 3h3xA1 LYS 208 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.54 3h3xA1 LYS 208 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.59 3h3xA1 LYS 208 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3h3xA1 LYS 208 HE3 -0.01 0.19 -0.09 -0.04 2.99 3.03 3h3xA1 LYS 209 H -0.20 0.32 -0.39 -0.55 8.42 7.60 3h3xA1 LYS 209 HA -0.01 0.09 0.54 -0.75 4.32 4.19 3h3xA1 LYS 209 HB2 -0.56 -0.01 0.05 -0.04 1.87 1.31 3h3xA1 LYS 209 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.79 3h3xA1 LYS 209 HG2 -0.07 -0.01 -0.06 -0.04 1.46 1.29 3h3xA1 LYS 209 HG3 -0.18 0.17 -0.05 -0.04 1.46 1.36 3h3xA1 LYS 209 HD2 -0.11 -0.00 -0.04 -0.04 1.69 1.49 3h3xA1 LYS 209 HD3 -0.07 -0.03 -0.05 -0.04 1.68 1.48 3h3xA1 LYS 209 HE2 -0.22 -0.06 -0.25 -0.04 2.99 2.42 3h3xA1 LYS 209 HE3 -0.56 -0.03 -0.26 -0.04 2.99 2.10 3h3xA1 GLY 210 H 0.01 0.42 -0.59 -0.55 8.43 7.73 3h3xA1 GLY 210 HA2 0.10 0.07 0.28 -0.51 4.01 3.95 3h3xA1 GLY 210 HA3 0.15 -0.01 0.39 -0.51 4.01 4.04 3h3xA1 PHE 211 H 0.14 0.38 -0.10 -0.55 8.34 8.21 3h3xA1 PHE 211 HA -0.48 0.07 0.40 -0.75 4.62 3.86 3h3xA1 PHE 211 HB2 -0.10 -0.04 -0.32 -0.04 3.15 2.64 3h3xA1 PHE 211 HB3 -0.11 -0.01 -0.36 -0.04 3.06 2.54 3h3xA1 PHE 211 HD2 -0.32 0.05 -0.45 -0.04 7.28 6.52 3h3xA1 PHE 211 HE2 -0.13 0.02 -0.07 -0.04 7.38 7.16 3h3xA1 PHE 211 HZ -0.08 -0.01 -0.05 -0.04 7.32 7.14 3h3xA1 CYS 212 H 0.02 0.31 0.20 -0.55 8.50 8.48 3h3xA1 CYS 212 HA 0.22 0.02 0.40 -0.75 4.58 4.45 3h3xA1 CYS 212 HB2 0.21 0.04 0.09 -0.04 2.97 3.26 3h3xA1 CYS 212 HB3 0.06 0.21 0.00 -0.04 2.97 3.20 3h3xA1 LEU 213 H 0.22 0.10 0.10 -0.55 8.37 8.24 3h3xA1 LEU 213 HA 0.11 0.22 0.54 -0.75 4.35 4.47 3h3xA1 LEU 213 HB2 0.11 -0.13 0.01 -0.04 1.64 1.59 3h3xA1 LEU 213 HB3 0.06 0.06 0.08 -0.04 1.64 1.79 3h3xA1 LEU 213 HG 0.10 -0.00 -0.07 -0.04 1.64 1.62 3h3xA1 LEU 213 HD13 0.03 -0.03 -0.47 -0.04 0.93 0.43 3h3xA1 LEU 213 HD23 0.05 0.03 -0.11 -0.04 0.89 0.82 3h3xA1 TYR 214 H 0.51 0.18 -0.47 -0.55 8.29 7.96 3h3xA1 TYR 214 HA 0.12 0.08 0.23 -0.75 4.56 4.24 3h3xA1 TYR 214 HB2 0.49 -0.06 0.01 -0.04 3.06 3.46 3h3xA1 TYR 214 HB3 0.24 0.03 -0.00 -0.04 2.98 3.21 3h3xA1 TYR 214 HD2 -0.16 0.01 -0.05 -0.04 7.15 6.91 3h3xA1 TYR 214 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 3h3xA1 GLU 215 H -0.00 0.13 -0.17 -0.55 8.60 8.01 3h3xA1 GLU 215 HA -0.36 0.10 0.38 -0.75 4.29 3.65 3h3xA1 GLU 215 HB2 -0.47 -0.07 -0.01 -0.04 2.09 1.51 3h3xA1 GLU 215 HB3 -0.10 0.22 -0.06 -0.04 1.99 2.01 3h3xA1 GLU 215 HG2 -0.14 0.05 0.10 -0.04 2.34 2.31 3h3xA1 GLU 215 HG3 -0.23 -0.03 0.05 -0.04 2.34 2.08 3h3xA1 LEU 216 H -0.06 0.14 -0.70 -0.55 8.37 7.20 3h3xA1 LEU 216 HA -0.04 0.28 0.83 -0.75 4.35 4.67 3h3xA1 LEU 216 HB2 -0.12 0.01 0.04 -0.04 1.64 1.53 3h3xA1 LEU 216 HB3 -0.05 -0.03 0.15 -0.04 1.64 1.67 3h3xA1 LEU 216 HG -0.21 0.08 -0.34 -0.04 1.64 1.13 3h3xA1 LEU 216 HD13 -1.04 -0.05 -0.24 -0.04 0.93 -0.44 3h3xA1 LEU 216 HD23 -0.28 0.00 -0.28 -0.04 0.89 0.29 3h3xA1 GLY 217 H -0.14 0.31 -0.46 -0.55 8.43 7.60 3h3xA1 GLY 217 HA2 -0.09 0.14 -0.04 -0.51 4.01 3.50 3h3xA1 GLY 217 HA3 -0.01 0.17 0.33 -0.51 4.01 4.00 3h3xA1 CYS 218 H 0.02 0.23 -0.06 -0.55 8.50 8.15 3h3xA1 CYS 218 HA 0.07 0.00 0.34 -0.75 4.58 4.24 3h3xA1 CYS 218 HB2 0.14 0.13 -0.12 -0.04 2.97 3.08 3h3xA1 CYS 218 HB3 0.27 -0.03 -0.10 -0.04 2.97 3.07 3h3xA1 LYS 219 H 0.08 0.39 0.23 -0.55 8.42 8.56 3h3xA1 LYS 219 HA 0.10 0.28 0.71 -0.75 4.32 4.65 3h3xA1 LYS 219 HB2 0.06 -0.25 -0.24 -0.04 1.87 1.40 3h3xA1 LYS 219 HB3 0.06 -0.06 0.05 -0.04 1.79 1.80 3h3xA1 LYS 219 HG2 0.10 0.27 0.07 -0.04 1.46 1.85 3h3xA1 LYS 219 HG3 0.12 0.01 -0.07 -0.04 1.46 1.48 3h3xA1 LYS 219 HD2 0.06 -0.14 -0.02 -0.04 1.69 1.55 3h3xA1 LYS 219 HD3 0.05 0.03 -0.25 -0.04 1.68 1.48 3h3xA1 LYS 219 HE2 0.03 -0.08 -0.03 -0.04 2.99 2.87 3h3xA1 LYS 219 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 3h3xA1 GLY 220 H 0.12 0.06 -0.30 -0.55 8.43 7.76 3h3xA1 GLY 220 HA2 0.10 -0.05 0.45 -0.51 4.01 4.00 3h3xA1 GLY 220 HA3 0.15 0.06 0.25 -0.51 4.01 3.96 3h3xA1 PRO 221 HA -0.20 -0.01 0.47 -0.51 4.44 4.18 3h3xA1 PRO 221 HB2 -0.19 0.12 -0.06 -0.04 2.28 2.12 3h3xA1 PRO 221 HB3 -0.66 0.04 0.07 -0.04 2.02 1.43 3h3xA1 PRO 221 HG2 -0.35 0.13 -0.00 -0.04 2.03 1.77 3h3xA1 PRO 221 HG3 -1.23 -0.03 -0.00 -0.04 2.03 0.73 3h3xA1 PRO 221 HD2 0.08 0.32 -0.11 -0.04 3.68 3.92 3h3xA1 PRO 221 HD3 0.02 -0.06 -0.02 -0.04 3.65 3.55 3h3xA1 VAL 222 H -0.02 0.38 -0.51 -0.55 8.24 7.54 3h3xA1 VAL 222 HA -0.06 0.22 0.92 -0.75 4.13 4.46 3h3xA1 VAL 222 HB 0.04 -0.02 0.16 -0.04 2.12 2.25 3h3xA1 VAL 222 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 3h3xA1 VAL 222 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 3h3xA1 THR 223 H -0.08 0.30 0.05 -0.55 8.28 8.00 3h3xA1 THR 223 HA 0.04 0.21 0.91 -0.75 4.39 4.79 3h3xA1 THR 223 HB 0.01 -0.11 0.11 -0.04 4.32 4.29 3h3xA1 THR 223 HG23 0.03 -0.03 -0.25 -0.04 1.22 0.93 3h3xA1 TYR 224 H 0.24 0.23 0.06 -0.55 8.29 8.28 3h3xA1 TYR 224 HA 0.06 0.19 0.75 -0.75 4.56 4.81 3h3xA1 TYR 224 HB2 0.09 -0.06 0.12 -0.04 3.06 3.17 3h3xA1 TYR 224 HB3 0.14 0.27 -0.04 -0.04 2.98 3.30 3h3xA1 TYR 224 HD2 0.03 0.02 -0.33 -0.04 7.15 6.83 3h3xA1 TYR 224 HE2 0.01 0.06 -0.12 -0.04 6.85 6.76 3h3xA1 ASN 225 H 0.05 0.61 0.28 -0.55 8.53 8.93 3h3xA1 ASN 225 HA 0.02 0.15 0.44 -0.75 4.76 4.61 3h3xA1 ASN 225 HB2 0.13 0.03 -0.37 -0.04 2.88 2.63 3h3xA1 ASN 225 HB3 0.05 -0.12 -0.07 -0.04 2.79 2.61 3h3xA1 ASN 225 HD21 0.20 0.02 0.06 -0.04 7.03 7.26 3h3xA1 ASN 225 HD22 0.14 -0.13 -0.03 -0.04 7.74 7.68 3h3xA1 ASN 226 H -0.18 0.10 0.17 -0.55 8.53 8.08 3h3xA1 ASN 226 HA -0.16 0.29 0.87 -0.75 4.76 5.01 3h3xA1 ASN 226 HB2 -0.14 -0.00 0.18 -0.04 2.88 2.88 3h3xA1 ASN 226 HB3 -0.12 0.32 0.08 -0.04 2.79 3.03 3h3xA1 ASN 226 HD21 -0.18 -0.09 -0.02 -0.04 7.03 6.70 3h3xA1 ASN 226 HD22 0.02 0.13 0.06 -0.04 7.74 7.90 3h3xA1 CYS 227 H -0.15 0.04 -0.15 -0.55 8.50 7.69 3h3xA1 CYS 227 HA -0.34 0.05 0.32 -0.75 4.58 3.86 3h3xA1 CYS 227 HB2 -0.17 0.06 0.08 -0.04 2.97 2.90 3h3xA1 CYS 227 HB3 0.33 -0.00 0.06 -0.04 2.97 3.31 3h3xA1 PRO 228 HA -1.49 0.05 0.45 -0.51 4.44 2.93 3h3xA1 PRO 228 HB2 -0.53 0.32 -0.04 -0.04 2.28 1.99 3h3xA1 PRO 228 HB3 -1.70 -0.11 0.05 -0.04 2.02 0.22 3h3xA1 PRO 228 HG2 -0.46 0.14 -0.07 -0.04 2.03 1.60 3h3xA1 PRO 228 HG3 -0.77 0.02 -0.07 -0.04 2.03 1.17 3h3xA1 PRO 228 HD2 -0.44 0.11 -0.26 -0.04 3.68 3.04 3h3xA1 PRO 228 HD3 -0.83 -0.05 0.05 -0.04 3.65 2.78 3h3xA1 LYS 229 H -0.36 0.24 -0.24 -0.55 8.42 7.50 3h3xA1 LYS 229 HA -0.18 0.15 0.65 -0.75 4.32 4.18 3h3xA1 LYS 229 HB2 -0.19 -0.01 0.14 -0.04 1.87 1.78 3h3xA1 LYS 229 HB3 -0.14 0.00 -0.05 -0.04 1.79 1.56 3h3xA1 LYS 229 HG2 -0.10 0.01 0.05 -0.04 1.46 1.38 3h3xA1 LYS 229 HG3 -0.14 0.01 0.01 -0.04 1.46 1.30 3h3xA1 LYS 229 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.50 3h3xA1 LYS 229 HD3 -0.10 0.00 -0.00 -0.04 1.68 1.55 3h3xA1 LYS 229 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.87 3h3xA1 LYS 229 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 3h3xA1 VAL 230 H -0.28 0.24 -0.01 -0.55 8.24 7.65 3h3xA1 VAL 230 HA -0.13 0.22 0.79 -0.75 4.13 4.26 3h3xA1 VAL 230 HB -0.18 -0.04 0.08 -0.04 2.12 1.94 3h3xA1 VAL 230 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.74 3h3xA1 VAL 230 HG23 -0.31 0.07 -0.11 -0.04 0.95 0.55 3h3xA1 LEU 231 H -0.28 0.34 0.03 -0.55 8.37 7.91 3h3xA1 LEU 231 HA -0.06 0.07 0.38 -0.75 4.35 3.99 3h3xA1 LEU 231 HB2 -0.02 0.08 -0.11 -0.04 1.64 1.56 3h3xA1 LEU 231 HB3 0.10 -0.11 0.07 -0.04 1.64 1.66 3h3xA1 LEU 231 HG -0.06 0.06 -0.51 -0.04 1.64 1.09 3h3xA1 LEU 231 HD13 0.06 0.01 -0.33 -0.04 0.93 0.63 3h3xA1 LEU 231 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.75 3h3xA1 PHE 232 H 0.27 0.82 0.41 -0.55 8.34 9.30 3h3xA1 PHE 232 HA 0.02 0.13 0.98 -0.75 4.62 4.99 3h3xA1 PHE 232 HB2 0.08 0.08 0.11 -0.04 3.15 3.38 3h3xA1 PHE 232 HB3 0.04 0.02 0.04 -0.04 3.06 3.12 3h3xA1 PHE 232 HD2 0.09 0.04 0.06 -0.04 7.28 7.43 3h3xA1 PHE 232 HE2 0.06 -0.04 -0.08 -0.04 7.38 7.29 3h3xA1 PHE 232 HZ 0.02 -0.07 -0.01 -0.04 7.32 7.22 3h3xA1 ASN 233 H 0.14 0.17 0.17 -0.55 8.53 8.46 3h3xA1 ASN 233 HA 0.07 0.10 0.34 -0.75 4.76 4.52 3h3xA1 ASN 233 HB2 0.10 0.08 0.03 -0.04 2.88 3.04 3h3xA1 ASN 233 HB3 0.07 0.06 0.18 -0.04 2.79 3.06 3h3xA1 ASN 233 HD21 0.08 -0.01 0.01 -0.04 7.03 7.07 3h3xA1 ASN 233 HD22 0.08 0.07 0.06 -0.04 7.74 7.90 3h3xA1 GLN 234 H 0.02 0.05 -0.57 -0.55 8.47 7.42 3h3xA1 GLN 234 HA 0.00 0.09 0.18 -0.75 4.36 3.88 3h3xA1 GLN 234 HB2 0.03 0.22 0.06 -0.04 2.15 2.41 3h3xA1 GLN 234 HB3 0.01 0.00 0.19 -0.04 2.02 2.18 3h3xA1 GLN 234 HG2 0.00 0.01 -0.05 -0.04 2.40 2.32 3h3xA1 GLN 234 HG3 -0.02 0.02 -0.02 -0.04 2.39 2.33 3h3xA1 GLN 234 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3h3xA1 GLN 234 HE22 -0.03 0.11 -0.05 -0.04 7.69 7.68 3h3xA1 VAL 235 H 0.09 0.35 -0.16 -0.55 8.24 7.96 3h3xA1 VAL 235 HA 0.06 0.22 1.02 -0.75 4.13 4.68 3h3xA1 VAL 235 HB 0.06 -0.05 0.02 -0.04 2.12 2.11 3h3xA1 VAL 235 HG13 0.05 0.02 -0.16 -0.04 0.97 0.84 3h3xA1 VAL 235 HG23 0.08 -0.00 -0.10 -0.04 0.95 0.88 3h3xA1 ASN 236 H 0.16 0.25 0.27 -0.55 8.53 8.66 3h3xA1 ASN 236 HA 0.21 0.16 0.75 -0.75 4.76 5.13 3h3xA1 ASN 236 HB2 0.10 0.02 -0.46 -0.04 2.88 2.50 3h3xA1 ASN 236 HB3 0.13 -0.06 -0.13 -0.04 2.79 2.69 3h3xA1 ASN 236 HD21 0.02 0.05 -0.06 -0.04 7.03 7.01 3h3xA1 ASN 236 HD22 0.04 -0.03 -0.08 -0.04 7.74 7.63 3h3xA1 TRP 237 H 0.22 0.30 0.19 -0.55 7.97 8.14 3h3xA1 TRP 237 HA 0.18 0.12 0.16 -0.75 4.62 4.33 3h3xA1 TRP 237 HB2 0.23 -0.05 0.16 -0.04 3.23 3.53 3h3xA1 TRP 237 HB3 0.19 0.17 0.14 -0.04 3.23 3.68 3h3xA1 TRP 237 HD1 0.06 0.07 -0.11 -0.04 7.22 7.20 3h3xA1 TRP 237 HE1 0.04 0.16 0.01 -0.04 10.20 10.36 3h3xA1 TRP 237 HE3 0.11 0.03 0.00 -0.04 7.59 7.68 3h3xA1 TRP 237 HZ2 0.03 0.07 0.01 -0.04 7.44 7.51 3h3xA1 TRP 237 HZ3 0.05 -0.05 -0.01 -0.04 7.13 7.08 3h3xA1 TRP 237 HH2 0.04 0.01 -0.06 -0.04 7.19 7.14 3h3xA1 PRO 238 HA -0.12 0.14 0.39 -0.51 4.44 4.34 3h3xA1 PRO 238 HB2 -0.08 -0.04 0.03 -0.04 2.28 2.15 3h3xA1 PRO 238 HB3 -0.07 0.17 -0.01 -0.04 2.02 2.06 3h3xA1 PRO 238 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 3h3xA1 PRO 238 HG3 -0.09 0.10 0.05 -0.04 2.03 2.06 3h3xA1 PRO 238 HD2 0.56 0.03 0.17 -0.04 3.68 4.41 3h3xA1 PRO 238 HD3 0.26 0.14 0.16 -0.04 3.65 4.17 3h3xA1 VAL 239 H -1.31 0.02 -0.14 -0.55 8.24 6.26 3h3xA1 VAL 239 HA -0.33 0.27 0.20 -0.75 4.13 3.52 3h3xA1 VAL 239 HB -2.36 -0.07 0.05 -0.04 2.12 -0.30 3h3xA1 VAL 239 HG13 -0.17 0.02 -0.17 -0.04 0.97 0.61 3h3xA1 VAL 239 HG23 -0.20 -0.01 -0.02 -0.04 0.95 0.67 3h3xA1 GLN 240 H -1.42 -0.02 -0.23 -0.55 8.47 6.25 3h3xA1 GLN 240 HA -0.14 0.13 0.58 -0.75 4.36 4.18 3h3xA1 GLN 240 HB2 -0.06 -0.04 0.10 -0.04 2.15 2.11 3h3xA1 GLN 240 HB3 -0.14 -0.08 0.11 -0.04 2.02 1.87 3h3xA1 GLN 240 HG2 0.02 0.05 -0.06 -0.04 2.40 2.38 3h3xA1 GLN 240 HG3 0.07 0.03 0.09 -0.04 2.39 2.55 3h3xA1 GLN 240 HE21 0.11 0.19 0.09 -0.04 6.97 7.32 3h3xA1 GLN 240 HE22 0.07 -0.01 0.04 -0.04 7.69 7.75 3h3xA1 ALA 241 H -0.23 0.33 -0.31 -0.55 8.40 7.64 3h3xA1 ALA 241 HA -0.03 0.16 0.77 -0.75 4.34 4.48 3h3xA1 ALA 241 HB3 -0.04 -0.03 0.13 -0.04 1.41 1.43 3h3xA1 GLY 242 H -0.08 0.30 -0.79 -0.55 8.43 7.30 3h3xA1 GLY 242 HA2 0.04 0.07 0.27 -0.51 4.01 3.87 3h3xA1 GLY 242 HA3 0.07 0.05 0.36 -0.51 4.01 3.98 3h3xA1 HIS 243 H 0.02 0.42 -0.30 -0.55 8.41 8.00 3h3xA1 HIS 243 HA 0.19 0.23 0.79 -0.75 4.63 5.09 3h3xA1 HIS 243 HB2 -0.06 0.06 -0.10 -0.04 3.26 3.12 3h3xA1 HIS 243 HB3 -0.08 -0.13 -0.08 -0.04 3.20 2.87 3h3xA1 HIS 243 HD2 -0.16 -0.01 -0.03 -0.04 6.97 6.73 3h3xA1 HIS 243 HE1 -0.26 -0.03 -0.08 -0.04 7.75 7.34 3h3xA1 PRO 244 HA 0.04 -0.12 0.46 -0.51 4.44 4.31 3h3xA1 PRO 244 HB2 -0.00 0.20 -0.24 -0.04 2.28 2.19 3h3xA1 PRO 244 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 3h3xA1 PRO 244 HG2 -0.37 -0.04 -0.02 -0.04 2.03 1.56 3h3xA1 PRO 244 HG3 0.00 0.36 0.05 -0.04 2.03 2.41 3h3xA1 PRO 244 HD2 -0.70 0.07 0.21 -0.04 3.68 3.23 3h3xA1 PRO 244 HD3 0.16 0.15 0.14 -0.04 3.65 4.05 3h3xA1 CYS 245 H 0.07 -0.02 0.17 -0.55 8.50 8.18 3h3xA1 CYS 245 HA 0.04 0.08 0.66 -0.75 4.58 4.60 3h3xA1 CYS 245 HB2 0.19 0.06 0.12 -0.04 2.97 3.30 3h3xA1 CYS 245 HB3 0.12 -0.14 0.16 -0.04 2.97 3.06 3h3xA1 LEU 246 H -0.11 0.05 0.17 -0.55 8.37 7.93 3h3xA1 LEU 246 HA -0.02 0.40 0.70 -0.75 4.35 4.67 3h3xA1 LEU 246 HB2 -0.38 -0.17 0.04 -0.04 1.64 1.09 3h3xA1 LEU 246 HB3 -0.59 0.06 0.06 -0.04 1.64 1.14 3h3xA1 LEU 246 HG -0.26 0.01 0.00 -0.04 1.64 1.34 3h3xA1 LEU 246 HD13 -0.42 -0.01 0.00 -0.04 0.93 0.46 3h3xA1 LEU 246 HD23 -0.74 0.05 -0.07 -0.04 0.89 0.08 3h3xA1 GLY 247 H -0.08 -0.09 -0.15 -0.55 8.43 7.57 3h3xA1 GLY 247 HA2 -0.06 -0.03 0.18 -0.51 4.01 3.60 3h3xA1 GLY 247 HA3 -0.02 0.29 0.47 -0.51 4.01 4.24 3h3xA1 CYS 248 H -0.38 0.02 -0.02 -0.55 8.50 7.57 3h3xA1 CYS 248 HA -2.80 0.16 -0.06 -0.75 4.58 1.13 3h3xA1 CYS 248 HB2 -0.73 0.01 0.08 -0.04 2.97 2.29 3h3xA1 CYS 248 HB3 -0.64 0.05 0.04 -0.04 2.97 2.38 3h3xA1 SER 249 H -0.16 0.04 -0.41 -0.55 8.46 7.38 3h3xA1 SER 249 HA 0.04 -0.11 0.72 -0.75 4.49 4.39 3h3xA1 SER 249 HB2 0.20 0.11 -0.00 -0.04 3.95 4.22 3h3xA1 SER 249 HB3 0.16 -0.10 -0.04 -0.04 3.93 3.90 3h3xA1 GLU 250 H -0.11 0.46 -0.13 -0.55 8.60 8.28 3h3xA1 GLU 250 HA -0.02 0.18 0.73 -0.75 4.29 4.43 3h3xA1 GLU 250 HB2 0.05 0.06 0.09 -0.04 2.09 2.26 3h3xA1 GLU 250 HB3 0.02 0.12 0.03 -0.04 1.99 2.11 3h3xA1 GLU 250 HG2 0.04 -0.26 -0.03 -0.04 2.34 2.05 3h3xA1 GLU 250 HG3 0.05 0.17 0.06 -0.04 2.34 2.58 3h3xA1 PRO 251 HA -0.25 -0.08 0.32 -0.51 4.44 3.92 3h3xA1 PRO 251 HB2 -0.22 0.07 0.01 -0.04 2.28 2.10 3h3xA1 PRO 251 HB3 -0.69 0.04 0.09 -0.04 2.02 1.43 3h3xA1 PRO 251 HG2 -0.32 0.07 0.09 -0.04 2.03 1.83 3h3xA1 PRO 251 HG3 -1.06 0.07 0.11 -0.04 2.03 1.10 3h3xA1 PRO 251 HD2 -0.14 0.14 0.19 -0.04 3.68 3.82 3h3xA1 PRO 251 HD3 -0.28 0.18 0.28 -0.04 3.65 3.79 3h3xA1 ASP 252 H 0.18 0.03 0.15 -0.55 8.40 8.22 3h3xA1 ASP 252 HA 0.15 -0.05 0.29 -0.75 4.63 4.26 3h3xA1 ASP 252 HB2 0.03 0.23 -0.06 -0.04 2.71 2.88 3h3xA1 ASP 252 HB3 0.06 -0.04 0.14 -0.04 2.70 2.82 3h3xA1 PHE 253 H 0.25 0.25 -0.19 -0.55 8.34 8.10 3h3xA1 PHE 253 HA -0.03 0.12 0.19 -0.75 4.62 4.16 3h3xA1 PHE 253 HB2 -0.07 0.11 -0.00 -0.04 3.15 3.14 3h3xA1 PHE 253 HB3 -0.08 0.24 0.01 -0.04 3.06 3.19 3h3xA1 PHE 253 HD2 -0.11 0.20 -0.16 -0.04 7.28 7.16 3h3xA1 PHE 253 HE2 -0.58 -0.04 -0.07 -0.04 7.38 6.65 3h3xA1 PHE 253 HZ -1.02 -0.02 -0.02 -0.04 7.32 6.22 3h3xA1 TRP 254 H -0.72 -0.02 -0.34 -0.55 7.97 6.34 3h3xA1 TRP 254 HA -0.27 0.09 0.28 -0.75 4.62 3.97 3h3xA1 TRP 254 HB2 -0.23 -0.01 -0.09 -0.04 3.23 2.86 3h3xA1 TRP 254 HB3 -0.18 0.09 0.01 -0.04 3.23 3.11 3h3xA1 TRP 254 HD1 -0.29 -0.03 -0.24 -0.04 7.22 6.62 3h3xA1 TRP 254 HE1 -0.01 -0.18 -0.04 -0.04 10.20 9.93 3h3xA1 TRP 254 HE3 0.11 0.08 0.01 -0.04 7.59 7.74 3h3xA1 TRP 254 HZ2 0.22 -0.08 0.02 -0.04 7.44 7.55 3h3xA1 TRP 254 HZ3 0.22 0.05 -0.01 -0.04 7.13 7.35 3h3xA1 TRP 254 HH2 0.13 0.03 -0.00 -0.04 7.19 7.31 3h3xA1 ASP 255 H 0.04 0.36 -0.36 -0.55 8.40 7.88 3h3xA1 ASP 255 HA -0.02 0.24 1.03 -0.75 4.63 5.13 3h3xA1 ASP 255 HB2 0.03 0.02 0.06 -0.04 2.71 2.79 3h3xA1 ASP 255 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 3h3xA1 THR 256 H 0.01 0.18 0.07 -0.55 8.28 8.00 3h3xA1 THR 256 HA -0.00 0.23 0.79 -0.75 4.39 4.65 3h3xA1 THR 256 HB 0.02 0.00 0.07 -0.04 4.32 4.37 3h3xA1 THR 256 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 3h3xA1 MET 257 H 0.01 0.69 0.09 -0.55 8.47 8.71 3h3xA1 MET 257 HA 0.02 0.24 0.85 -0.75 4.52 4.88 3h3xA1 MET 257 HB2 0.29 0.01 0.02 -0.04 2.15 2.43 3h3xA1 MET 257 HB3 0.19 0.00 0.12 -0.04 2.03 2.30 3h3xA1 MET 257 HG2 0.19 -0.15 0.03 -0.04 2.63 2.66 3h3xA1 MET 257 HG3 0.15 -0.07 0.12 -0.04 2.56 2.72 3h3xA1 MET 257 HE3 0.06 -0.03 -0.06 -0.04 2.10 2.02 3h3xA1 THR 258 H -0.15 0.12 -0.55 -0.55 8.28 7.14 3h3xA1 THR 258 HA -0.49 0.06 0.51 -0.75 4.39 3.71 3h3xA1 THR 258 HB -0.28 -0.09 0.00 -0.04 4.32 3.92 3h3xA1 THR 258 HG23 -1.09 -0.05 -0.06 -0.04 1.22 -0.03 3h3xA1 PRO 259 HA -0.12 -0.02 0.36 -0.51 4.44 4.15 3h3xA1 PRO 259 HB2 0.03 -0.04 -0.06 -0.04 2.28 2.17 3h3xA1 PRO 259 HB3 0.05 -0.00 0.04 -0.04 2.02 2.06 3h3xA1 PRO 259 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.02 3h3xA1 PRO 259 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 3h3xA1 PRO 259 HD2 -0.03 0.12 0.17 -0.04 3.68 3.90 3h3xA1 PRO 259 HD3 -0.04 0.15 0.16 -0.04 3.65 3.87 3h3xA1 PHE 260 H 0.01 0.07 0.15 -0.55 8.34 8.01 3h3xA1 PHE 260 HA -0.06 0.41 0.36 -0.75 4.62 4.58 3h3xA1 PHE 260 HB2 -0.16 -0.08 0.10 -0.04 3.15 2.97 3h3xA1 PHE 260 HB3 -0.29 0.03 0.06 -0.04 3.06 2.82 3h3xA1 PHE 260 HD2 0.04 0.09 0.04 -0.04 7.28 7.41 3h3xA1 PHE 260 HE2 0.23 0.05 -0.06 -0.04 7.38 7.55 3h3xA1 PHE 260 HZ -0.22 -0.13 -0.11 -0.04 7.32 6.82 3h3xA1 TYR 261 H 0.20 -0.06 -0.39 -0.55 8.29 7.50 3h3xA1 TYR 261 HA 0.10 0.51 0.76 -0.75 4.56 5.17 3h3xA1 TYR 261 HB2 0.10 -0.09 0.04 -0.04 3.06 3.07 3h3xA1 TYR 261 HB3 0.10 0.00 0.15 -0.04 2.98 3.20 3h3xA1 TYR 261 HD2 0.21 0.04 0.03 -0.04 7.15 7.39 3h3xA1 TYR 261 HE2 -0.05 -0.02 -0.01 -0.04 6.85 6.73 3h3xA1 GLU 262 H 0.04 0.46 -0.48 -0.55 8.60 8.07 3h3xA1 GLU 262 HA -0.03 0.16 0.63 -0.75 4.29 4.30 3h3xA1 GLU 262 HB2 0.01 0.13 -0.09 -0.04 2.09 2.10 3h3xA1 GLU 262 HB3 -0.02 -0.35 0.13 -0.04 1.99 1.70 3h3xA1 GLU 262 HG2 0.01 0.07 -0.02 -0.04 2.34 2.35 3h3xA1 GLU 262 HG3 0.07 -0.05 -0.56 -0.04 2.34 1.76 3h3xA1 GLN 263 H -0.07 -0.05 0.14 -0.55 8.47 7.95 3h3xA1 GLN 263 HA -0.07 0.28 0.72 -0.75 4.36 4.54 3h3xA1 GLN 263 HB2 -0.15 -0.07 -0.01 -0.04 2.15 1.88 3h3xA1 GLN 263 HB3 -0.10 -0.01 0.03 -0.04 2.02 1.89 3h3xA1 GLN 263 HG2 -0.32 -0.04 -0.39 -0.04 2.40 1.61 3h3xA1 GLN 263 HG3 -0.61 -0.06 -0.10 -0.04 2.39 1.58 3h3xA1 GLN 263 HE21 -0.06 0.23 -0.25 -0.04 6.97 6.85 3h3xA1 GLN 263 HE22 -0.44 0.03 -0.15 -0.04 7.69 7.09 3h3xA1 GLY 264 H -0.04 -0.08 -0.01 -0.55 8.43 7.76 3h3xA1 GLY 264 HA2 -0.02 0.13 -0.03 -0.51 4.01 3.57 3h3xA1 GLY 264 HA3 -0.02 0.01 0.14 -0.51 4.01 3.63