============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 21 1.000 21.626 12.129 38.113 -99.200 -91.000 HIS 23 0.900 13.026 10.345 47.254 -99.200 -91.000 HIS 25 0.900 9.863 13.078 43.319 -99.200 -91.000 PHE 38 1.000 13.370 10.250 52.917 -99.200 -91.000 HIS 57 0.900 40.533 16.515 56.412 -99.200 -91.000 PHE 61 1.000 23.613 16.037 57.248 -99.200 -91.000 HIS 73 0.900 3.627 14.064 47.944 -99.200 -91.000 TYR 77 0.840 3.292 12.720 61.176 -99.200 -91.000 HIS 92 0.900 29.615 15.145 61.901 -99.200 -91.000 PHE 96 1.000 15.501 16.969 58.526 -99.200 -91.000 HIS 97 0.900 17.027 26.352 57.568 -99.200 -91.000 PHE 121 1.000 10.880 17.206 59.579 -99.200 -91.000 PHE 129 1.000 10.250 24.080 54.085 -99.200 -91.000 TYR 131 0.840 19.444 17.644 54.444 -99.200 -91.000 HIS 132 0.900 22.010 24.394 59.026 -99.200 -91.000 TRP 141 1.040 35.126 23.710 60.691 -99.200 -91.000 TRP6 141 1.020 35.440 21.781 62.027 -99.200 -91.000 HIS 142 0.900 30.307 19.900 62.424 -99.200 -91.000 HIS 160 0.900 -2.330 23.020 41.773 -99.200 -91.000 TYR 169 0.840 8.636 17.858 39.323 -99.200 -91.000 TYR 173 0.840 18.642 17.198 36.107 -99.200 -91.000 TYR 174 0.840 19.725 19.698 46.566 -99.200 -91.000 PHE 180 1.000 33.608 23.051 49.788 -99.200 -91.000 TYR 181 0.840 33.818 30.648 53.477 -99.200 -91.000 TYR 190 0.840 43.268 27.381 47.462 -99.200 -91.000 TYR 193 0.840 44.837 22.542 57.377 -99.200 -91.000 TYR 200 0.840 36.946 25.445 64.670 -99.200 -91.000 HIS 214 0.900 38.304 26.529 46.039 -99.200 -91.000 PHE 217 1.000 26.095 26.017 40.785 -99.200 -91.000 HIS 242 0.900 21.181 27.131 43.065 -99.200 -91.000 HIS 252 0.900 20.483 34.320 33.782 -99.200 -91.000 HIS 257 0.900 13.974 33.745 29.513 -99.200 -91.000 TYR 260 0.840 4.653 28.967 35.749 -99.200 -91.000 TRP 262 1.040 6.548 28.116 43.776 -99.200 -91.000 TRP6 262 1.020 6.775 26.711 41.877 -99.200 -91.000 PHE 267 1.000 6.859 23.963 46.327 -99.200 -91.000 TRP 278 1.040 15.956 31.378 40.266 -99.200 -91.000 TRP6 278 1.020 15.993 31.183 37.891 -99.200 -91.000 PHE 279 1.000 19.395 37.387 47.087 -99.200 -91.000 PHE 289 1.000 7.150 23.544 35.693 -99.200 -91.000 TYR 290 0.840 13.216 27.568 30.301 -99.200 -91.000 PHE 292 1.000 15.920 23.316 29.526 -99.200 -91.000 TYR 298 0.840 19.313 26.023 27.252 -99.200 -91.000 TYR 300 0.840 20.829 26.624 37.759 -99.200 -91.000 HIS 303 0.900 24.358 36.903 35.486 -99.200 -91.000 PHE 309 1.000 30.720 31.595 33.563 -99.200 -91.000 HIS 316 0.900 28.665 23.652 30.824 -99.200 -91.000 PHE 317 1.000 19.717 22.065 33.283 -99.200 -91.000 TRP 323 1.040 17.576 27.760 16.279 -99.200 -91.000 TRP6 323 1.020 18.663 28.232 18.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4fA1 ALA 4 HA 0.02 -0.07 0.16 -0.75 4.34 3.70 3h4fA1 ALA 4 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 3h4fA1 THR 5 H 0.01 0.05 0.09 -0.55 8.28 7.88 3h4fA1 THR 5 HA 0.01 0.21 0.65 -0.75 4.39 4.49 3h4fA1 THR 5 HB -0.00 -0.02 0.16 -0.04 4.32 4.42 3h4fA1 THR 5 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 3h4fA1 ALA 6 H -0.00 0.18 0.17 -0.55 8.40 8.20 3h4fA1 ALA 6 HA -0.02 0.15 0.38 -0.75 4.34 4.09 3h4fA1 ALA 6 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3h4fA1 ALA 7 H -0.01 0.05 -0.18 -0.55 8.40 7.71 3h4fA1 ALA 7 HA -0.02 0.13 0.39 -0.75 4.34 4.09 3h4fA1 ALA 7 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 3h4fA1 GLU 8 H -0.01 -0.01 -0.34 -0.55 8.60 7.69 3h4fA1 GLU 8 HA -0.02 0.08 0.40 -0.75 4.29 4.00 3h4fA1 GLU 8 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 3h4fA1 GLU 8 HB3 0.00 0.10 -0.02 -0.04 1.99 2.03 3h4fA1 GLU 8 HG2 -0.00 0.08 0.01 -0.04 2.34 2.38 3h4fA1 GLU 8 HG3 -0.01 -0.10 -0.00 -0.04 2.34 2.20 3h4fA1 ILE 9 H -0.04 0.53 -0.16 -0.55 8.25 8.03 3h4fA1 ILE 9 HA -0.13 0.07 0.40 -0.75 4.18 3.77 3h4fA1 ILE 9 HB -0.09 0.04 0.05 -0.04 1.89 1.84 3h4fA1 ILE 9 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.37 3h4fA1 ILE 9 HG13 -0.01 0.08 -0.15 -0.04 1.21 1.09 3h4fA1 ILE 9 HG23 -0.35 -0.00 -0.13 -0.04 0.93 0.40 3h4fA1 ILE 9 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.71 3h4fA1 ALA 10 H -0.06 0.43 -0.16 -0.55 8.40 8.06 3h4fA1 ALA 10 HA -0.09 0.02 0.33 -0.75 4.34 3.85 3h4fA1 ALA 10 HB3 -0.05 -0.02 0.08 -0.04 1.41 1.39 3h4fA1 ALA 11 H -0.05 0.28 -0.48 -0.55 8.40 7.60 3h4fA1 ALA 11 HA -0.04 0.04 0.52 -0.75 4.34 4.11 3h4fA1 ALA 11 HB3 -0.03 -0.04 0.07 -0.04 1.41 1.37 3h4fA1 LEU 12 H -0.07 0.32 -0.31 -0.55 8.37 7.76 3h4fA1 LEU 12 HA -0.03 0.00 0.44 -0.75 4.35 4.01 3h4fA1 LEU 12 HB2 -0.13 0.05 0.06 -0.04 1.64 1.59 3h4fA1 LEU 12 HB3 -0.04 0.04 -0.00 -0.04 1.64 1.60 3h4fA1 LEU 12 HG -0.05 0.18 0.10 -0.04 1.64 1.83 3h4fA1 LEU 12 HD13 -0.05 -0.04 -0.10 -0.04 0.93 0.70 3h4fA1 LEU 12 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 3h4fA1 PRO 13 HA -0.04 0.03 0.52 -0.51 4.44 4.43 3h4fA1 PRO 13 HB2 -0.03 -0.00 -0.08 -0.04 2.28 2.13 3h4fA1 PRO 13 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.06 3h4fA1 PRO 13 HG2 -0.02 0.09 0.07 -0.04 2.03 2.13 3h4fA1 PRO 13 HG3 -0.02 -0.03 0.07 -0.04 2.03 2.01 3h4fA1 PRO 13 HD2 -0.02 0.20 0.29 -0.04 3.68 4.12 3h4fA1 PRO 13 HD3 -0.02 0.11 0.22 -0.04 3.65 3.91 3h4fA1 ARG 14 H -0.05 0.14 0.23 -0.55 8.46 8.23 3h4fA1 ARG 14 HA -0.07 0.30 1.00 -0.75 4.34 4.82 3h4fA1 ARG 14 HB2 -0.05 -0.03 0.16 -0.04 1.90 1.93 3h4fA1 ARG 14 HB3 -0.06 -0.07 -0.02 -0.04 1.80 1.61 3h4fA1 ARG 14 HG2 -0.06 -0.07 -0.02 -0.04 1.67 1.47 3h4fA1 ARG 14 HG3 -0.08 0.02 0.03 -0.04 1.67 1.61 3h4fA1 ARG 14 HD2 -0.08 0.14 -0.40 -0.04 3.22 2.84 3h4fA1 ARG 14 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.07 3h4fA1 GLN 15 H -0.09 0.69 0.30 -0.55 8.47 8.82 3h4fA1 GLN 15 HA -0.08 0.12 0.97 -0.75 4.36 4.62 3h4fA1 GLN 15 HB2 -0.05 0.02 -0.14 -0.04 2.15 1.93 3h4fA1 GLN 15 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.94 3h4fA1 GLN 15 HG2 -0.12 0.02 -0.35 -0.04 2.40 1.91 3h4fA1 GLN 15 HG3 -0.07 0.01 0.00 -0.04 2.39 2.30 3h4fA1 GLN 15 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 3h4fA1 GLN 15 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 3h4fA1 LYS 16 H -0.09 0.13 0.14 -0.55 8.42 8.05 3h4fA1 LYS 16 HA -0.20 0.16 0.78 -0.75 4.32 4.31 3h4fA1 LYS 16 HB2 -0.07 -0.03 0.14 -0.04 1.87 1.87 3h4fA1 LYS 16 HB3 -0.09 0.04 -0.02 -0.04 1.79 1.69 3h4fA1 LYS 16 HG2 -0.08 0.03 -0.03 -0.04 1.46 1.34 3h4fA1 LYS 16 HG3 -0.08 -0.04 -0.02 -0.04 1.46 1.28 3h4fA1 LYS 16 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 3h4fA1 LYS 16 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.57 3h4fA1 LYS 16 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.87 3h4fA1 LYS 16 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 3h4fA1 VAL 17 H -0.39 0.70 0.42 -0.55 8.24 8.41 3h4fA1 VAL 17 HA -0.17 0.13 0.97 -0.75 4.13 4.31 3h4fA1 VAL 17 HB -0.92 0.01 0.08 -0.04 2.12 1.25 3h4fA1 VAL 17 HG13 -0.46 -0.00 -0.10 -0.04 0.97 0.37 3h4fA1 VAL 17 HG23 -0.28 0.02 -0.12 -0.04 0.95 0.53 3h4fA1 GLU 18 H -0.05 0.15 0.17 -0.55 8.60 8.32 3h4fA1 GLU 18 HA 0.01 0.09 0.88 -0.75 4.29 4.53 3h4fA1 GLU 18 HB2 0.02 -0.04 0.17 -0.04 2.09 2.20 3h4fA1 GLU 18 HB3 0.03 0.10 0.05 -0.04 1.99 2.13 3h4fA1 GLU 18 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 3h4fA1 GLU 18 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 3h4fA1 LEU 19 H 0.09 0.12 0.22 -0.55 8.37 8.25 3h4fA1 LEU 19 HA 0.18 0.08 0.59 -0.75 4.35 4.44 3h4fA1 LEU 19 HB2 0.11 -0.02 0.13 -0.04 1.64 1.83 3h4fA1 LEU 19 HB3 0.14 0.11 0.05 -0.04 1.64 1.89 3h4fA1 LEU 19 HG 0.25 -0.03 -0.01 -0.04 1.64 1.81 3h4fA1 LEU 19 HD13 0.09 0.02 0.00 -0.04 0.93 1.01 3h4fA1 LEU 19 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.76 3h4fA1 VAL 20 H 0.20 0.18 0.18 -0.55 8.24 8.26 3h4fA1 VAL 20 HA 0.11 0.15 0.64 -0.75 4.13 4.27 3h4fA1 VAL 20 HB 0.11 0.01 0.04 -0.04 2.12 2.24 3h4fA1 VAL 20 HG13 0.11 0.01 -0.16 -0.04 0.97 0.89 3h4fA1 VAL 20 HG23 0.21 0.03 -0.49 -0.04 0.95 0.66 3h4fA1 ASP 21 H 0.13 0.08 0.08 -0.55 8.40 8.15 3h4fA1 ASP 21 HA 0.14 0.12 0.47 -0.75 4.63 4.60 3h4fA1 ASP 21 HB2 0.15 -0.06 0.09 -0.04 2.71 2.84 3h4fA1 ASP 21 HB3 0.12 0.16 0.03 -0.04 2.70 2.98 3h4fA1 PRO 22 HA 0.11 0.10 0.48 -0.51 4.44 4.62 3h4fA1 PRO 22 HB2 -0.05 0.03 0.02 -0.04 2.28 2.24 3h4fA1 PRO 22 HB3 -0.08 0.02 0.12 -0.04 2.02 2.04 3h4fA1 PRO 22 HG2 0.10 0.33 -0.18 -0.04 2.03 2.24 3h4fA1 PRO 22 HG3 0.25 -0.08 -0.03 -0.04 2.03 2.13 3h4fA1 PRO 22 HD2 0.10 0.11 0.13 -0.04 3.68 3.98 3h4fA1 PRO 22 HD3 0.15 0.09 0.19 -0.04 3.65 4.04 3h4fA1 PRO 23 HA -0.09 0.24 0.51 -0.51 4.44 4.58 3h4fA1 PRO 23 HB2 -0.17 -0.15 0.13 -0.04 2.28 2.06 3h4fA1 PRO 23 HB3 -0.27 0.05 0.14 -0.04 2.02 1.89 3h4fA1 PRO 23 HG2 -0.80 -0.02 0.04 -0.04 2.03 1.21 3h4fA1 PRO 23 HG3 -0.42 0.07 0.11 -0.04 2.03 1.75 3h4fA1 PRO 23 HD2 -0.35 0.07 0.16 -0.04 3.68 3.52 3h4fA1 PRO 23 HD3 -0.16 0.17 0.45 -0.04 3.65 4.08 3h4fA1 PHE 24 H 0.01 0.31 0.09 -0.55 8.34 8.20 3h4fA1 PHE 24 HA 0.05 0.09 0.60 -0.75 4.62 4.61 3h4fA1 PHE 24 HB2 0.07 0.14 0.01 -0.04 3.15 3.33 3h4fA1 PHE 24 HB3 0.05 -0.05 0.10 -0.04 3.06 3.12 3h4fA1 PHE 24 HD2 0.05 0.11 -0.00 -0.04 7.28 7.41 3h4fA1 PHE 24 HE2 0.09 0.01 0.01 -0.04 7.38 7.45 3h4fA1 PHE 24 HZ 0.06 0.03 0.00 -0.04 7.32 7.38 3h4fA1 VAL 25 H 0.18 0.24 0.19 -0.55 8.24 8.30 3h4fA1 VAL 25 HA 0.10 0.13 0.80 -0.75 4.13 4.40 3h4fA1 VAL 25 HB 0.06 -0.01 0.03 -0.04 2.12 2.17 3h4fA1 VAL 25 HG13 -0.19 0.05 -0.14 -0.04 0.97 0.65 3h4fA1 VAL 25 HG23 0.02 0.01 -0.34 -0.04 0.95 0.59 3h4fA1 HIS 26 H 0.12 0.15 0.13 -0.55 8.41 8.27 3h4fA1 HIS 26 HA 0.13 0.01 0.41 -0.75 4.63 4.43 3h4fA1 HIS 26 HB2 0.14 0.12 0.20 -0.04 3.26 3.68 3h4fA1 HIS 26 HB3 0.15 -0.13 0.22 -0.04 3.20 3.40 3h4fA1 HIS 26 HD2 0.13 0.18 0.15 -0.04 6.97 7.39 3h4fA1 HIS 26 HE1 0.20 0.15 0.05 -0.04 7.75 8.11 3h4fA1 ALA 27 H 0.22 0.06 0.18 -0.55 8.40 8.32 3h4fA1 ALA 27 HA 0.08 0.05 0.53 -0.75 4.34 4.24 3h4fA1 ALA 27 HB3 0.09 -0.01 0.12 -0.04 1.41 1.57 3h4fA1 HIS 28 H -0.18 0.30 0.26 -0.55 8.41 8.24 3h4fA1 HIS 28 HA 0.14 0.08 0.43 -0.75 4.63 4.52 3h4fA1 HIS 28 HB2 0.10 0.03 -0.03 -0.04 3.26 3.33 3h4fA1 HIS 28 HB3 0.07 0.12 -0.15 -0.04 3.20 3.19 3h4fA1 HIS 28 HD2 0.06 0.06 -0.45 -0.04 6.97 6.59 3h4fA1 HIS 28 HE1 0.00 -0.02 -0.12 -0.04 7.75 7.57 3h4fA1 SER 29 H 0.23 0.19 0.06 -0.55 8.46 8.40 3h4fA1 SER 29 HA -0.03 0.10 0.86 -0.75 4.49 4.66 3h4fA1 SER 29 HB2 0.02 -0.05 -0.01 -0.04 3.95 3.87 3h4fA1 SER 29 HB3 0.07 0.01 0.02 -0.04 3.93 3.99 3h4fA1 GLN 30 H -0.05 0.10 0.09 -0.55 8.47 8.06 3h4fA1 GLN 30 HA 0.12 0.09 0.42 -0.75 4.36 4.23 3h4fA1 GLN 30 HB2 -0.16 -0.03 0.15 -0.04 2.15 2.07 3h4fA1 GLN 30 HB3 -0.16 -0.05 0.05 -0.04 2.02 1.82 3h4fA1 GLN 30 HG2 -0.32 -0.00 -0.01 -0.04 2.40 2.03 3h4fA1 GLN 30 HG3 -0.28 0.04 -0.04 -0.04 2.39 2.07 3h4fA1 GLN 30 HE21 -0.62 0.44 0.11 -0.04 6.97 6.87 3h4fA1 GLN 30 HE22 -0.49 0.02 0.00 -0.04 7.69 7.18 3h4fA1 VAL 31 H -0.02 -0.01 -0.03 -0.55 8.24 7.63 3h4fA1 VAL 31 HA -0.00 0.12 0.52 -0.75 4.13 4.02 3h4fA1 VAL 31 HB -0.04 -0.09 0.05 -0.04 2.12 2.00 3h4fA1 VAL 31 HG13 -0.05 0.09 -0.04 -0.04 0.97 0.93 3h4fA1 VAL 31 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.73 3h4fA1 ALA 32 H -0.19 0.70 0.29 -0.55 8.40 8.66 3h4fA1 ALA 32 HA -0.91 0.01 0.30 -0.75 4.34 2.98 3h4fA1 ALA 32 HB3 -0.36 -0.01 0.06 -0.04 1.41 1.07 3h4fA1 GLU 33 H -0.18 0.15 0.07 -0.55 8.60 8.09 3h4fA1 GLU 33 HA -0.07 0.10 0.87 -0.75 4.29 4.44 3h4fA1 GLU 33 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.16 3h4fA1 GLU 33 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 3h4fA1 GLU 33 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.18 3h4fA1 GLU 33 HG3 -0.05 0.09 -0.13 -0.04 2.34 2.21 3h4fA1 GLY 34 H -0.05 0.12 0.05 -0.55 8.43 8.00 3h4fA1 GLY 34 HA2 -0.03 -0.05 0.30 -0.51 4.01 3.72 3h4fA1 GLY 34 HA3 -0.03 0.13 0.66 -0.51 4.01 4.26 3h4fA1 GLY 35 H -0.02 0.05 0.09 -0.55 8.43 8.00 3h4fA1 GLY 35 HA2 -0.02 0.09 0.55 -0.51 4.01 4.13 3h4fA1 GLY 35 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 3h4fA1 PRO 36 HA 0.03 -0.01 0.34 -0.51 4.44 4.29 3h4fA1 PRO 36 HB2 0.10 -0.02 0.00 -0.04 2.28 2.32 3h4fA1 PRO 36 HB3 0.07 0.33 -0.01 -0.04 2.02 2.36 3h4fA1 PRO 36 HG2 0.04 0.00 0.05 -0.04 2.03 2.08 3h4fA1 PRO 36 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 3h4fA1 PRO 36 HD2 0.02 0.07 0.17 -0.04 3.68 3.89 3h4fA1 PRO 36 HD3 0.00 0.07 0.18 -0.04 3.65 3.87 3h4fA1 LYS 37 H 0.06 0.08 0.27 -0.55 8.42 8.27 3h4fA1 LYS 37 HA 0.01 0.28 0.89 -0.75 4.32 4.75 3h4fA1 LYS 37 HB2 0.02 -0.10 0.04 -0.04 1.87 1.79 3h4fA1 LYS 37 HB3 -0.01 0.02 -0.15 -0.04 1.79 1.61 3h4fA1 LYS 37 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.28 3h4fA1 LYS 37 HG3 -0.00 0.21 -0.33 -0.04 1.46 1.30 3h4fA1 LYS 37 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 3h4fA1 LYS 37 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.51 3h4fA1 LYS 37 HE2 -0.02 0.01 0.06 -0.04 2.99 3.00 3h4fA1 LYS 37 HE3 -0.02 -0.11 -0.03 -0.04 2.99 2.79 3h4fA1 VAL 38 H -0.03 0.83 0.23 -0.55 8.24 8.72 3h4fA1 VAL 38 HA 0.04 0.07 0.93 -0.75 4.13 4.41 3h4fA1 VAL 38 HB -0.08 0.03 0.19 -0.04 2.12 2.21 3h4fA1 VAL 38 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.63 3h4fA1 VAL 38 HG23 -0.22 0.01 -0.09 -0.04 0.95 0.61 3h4fA1 VAL 39 H -0.04 0.78 0.23 -0.55 8.24 8.66 3h4fA1 VAL 39 HA -0.17 0.17 0.83 -0.75 4.13 4.21 3h4fA1 VAL 39 HB -0.01 -0.05 0.20 -0.04 2.12 2.22 3h4fA1 VAL 39 HG13 -0.42 0.03 -0.04 -0.04 0.97 0.50 3h4fA1 VAL 39 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 3h4fA1 GLU 40 H -0.29 0.79 0.35 -0.55 8.60 8.91 3h4fA1 GLU 40 HA -0.12 0.31 0.99 -0.75 4.29 4.71 3h4fA1 GLU 40 HB2 -0.15 -0.10 -0.01 -0.04 2.09 1.78 3h4fA1 GLU 40 HB3 -0.09 0.02 -0.01 -0.04 1.99 1.87 3h4fA1 GLU 40 HG2 -0.07 0.02 -0.15 -0.04 2.34 2.09 3h4fA1 GLU 40 HG3 -0.11 0.04 -0.28 -0.04 2.34 1.95 3h4fA1 PHE 41 H 0.07 0.76 0.45 -0.55 8.34 9.07 3h4fA1 PHE 41 HA -0.05 0.22 0.97 -0.75 4.62 5.00 3h4fA1 PHE 41 HB2 -0.04 -0.05 -0.05 -0.04 3.15 2.97 3h4fA1 PHE 41 HB3 -0.03 0.03 -0.06 -0.04 3.06 2.96 3h4fA1 PHE 41 HD2 -0.10 0.02 -0.13 -0.04 7.28 7.03 3h4fA1 PHE 41 HE2 -0.29 0.01 -0.13 -0.04 7.38 6.93 3h4fA1 PHE 41 HZ -0.01 0.08 -0.05 -0.04 7.32 7.30 3h4fA1 THR 42 H 0.14 0.29 0.25 -0.55 8.28 8.41 3h4fA1 THR 42 HA 0.08 0.30 1.01 -0.75 4.39 5.03 3h4fA1 THR 42 HB 0.05 -0.02 0.12 -0.04 4.32 4.44 3h4fA1 THR 42 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 3h4fA1 MET 43 H 0.08 0.67 0.34 -0.55 8.47 9.01 3h4fA1 MET 43 HA 0.08 0.14 0.76 -0.75 4.52 4.75 3h4fA1 MET 43 HB2 0.09 -0.01 0.03 -0.04 2.15 2.22 3h4fA1 MET 43 HB3 0.15 -0.08 -0.02 -0.04 2.03 2.05 3h4fA1 MET 43 HG2 0.07 0.11 0.02 -0.04 2.63 2.79 3h4fA1 MET 43 HG3 0.02 -0.05 -0.36 -0.04 2.56 2.13 3h4fA1 MET 43 HE3 -0.47 -0.02 -0.16 -0.04 2.10 1.41 3h4fA1 VAL 44 H 0.07 0.21 0.20 -0.55 8.24 8.18 3h4fA1 VAL 44 HA 0.05 0.18 1.01 -0.75 4.13 4.62 3h4fA1 VAL 44 HB 0.04 0.00 0.08 -0.04 2.12 2.20 3h4fA1 VAL 44 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 3h4fA1 VAL 44 HG23 0.04 -0.00 -0.07 -0.04 0.95 0.88 3h4fA1 ILE 45 H 0.01 0.75 0.37 -0.55 8.25 8.83 3h4fA1 ILE 45 HA -0.09 0.08 0.79 -0.75 4.18 4.21 3h4fA1 ILE 45 HB -0.10 0.03 0.21 -0.04 1.89 1.99 3h4fA1 ILE 45 HG12 -0.39 -0.03 -0.14 -0.04 1.49 0.89 3h4fA1 ILE 45 HG13 -0.01 -0.07 -0.12 -0.04 1.21 0.97 3h4fA1 ILE 45 HG23 -0.58 -0.03 -0.30 -0.04 0.93 -0.02 3h4fA1 ILE 45 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 3h4fA1 GLU 46 H -0.09 0.63 0.32 -0.55 8.60 8.92 3h4fA1 GLU 46 HA -0.03 0.13 0.93 -0.75 4.29 4.57 3h4fA1 GLU 46 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 3h4fA1 GLU 46 HB3 -0.01 0.05 -0.10 -0.04 1.99 1.89 3h4fA1 GLU 46 HG2 0.00 -0.00 -0.10 -0.04 2.34 2.20 3h4fA1 GLU 46 HG3 0.00 -0.02 -0.35 -0.04 2.34 1.93 3h4fA1 GLU 47 H -0.01 0.17 0.11 -0.55 8.60 8.33 3h4fA1 GLU 47 HA -0.04 0.43 1.00 -0.75 4.29 4.93 3h4fA1 GLU 47 HB2 0.04 -0.04 0.20 -0.04 2.09 2.26 3h4fA1 GLU 47 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 3h4fA1 GLU 47 HG2 0.02 0.10 0.03 -0.04 2.34 2.44 3h4fA1 GLU 47 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.14 3h4fA1 LYS 48 H -0.02 0.66 0.16 -0.55 8.42 8.67 3h4fA1 LYS 48 HA 0.01 0.05 0.61 -0.75 4.32 4.23 3h4fA1 LYS 48 HB2 -0.03 0.04 0.05 -0.04 1.87 1.90 3h4fA1 LYS 48 HB3 -0.01 0.05 -0.12 -0.04 1.79 1.68 3h4fA1 LYS 48 HG2 -0.02 -0.05 -0.28 -0.04 1.46 1.06 3h4fA1 LYS 48 HG3 -0.03 0.04 -0.25 -0.04 1.46 1.17 3h4fA1 LYS 48 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.60 3h4fA1 LYS 48 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.47 3h4fA1 LYS 48 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 3h4fA1 LYS 48 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.84 3h4fA1 LYS 49 H -0.08 0.11 0.17 -0.55 8.42 8.06 3h4fA1 LYS 49 HA -0.26 0.22 0.81 -0.75 4.32 4.34 3h4fA1 LYS 49 HB2 -0.13 -0.03 0.16 -0.04 1.87 1.83 3h4fA1 LYS 49 HB3 -0.19 0.03 -0.03 -0.04 1.79 1.56 3h4fA1 LYS 49 HG2 -0.90 -0.02 -0.09 -0.04 1.46 0.42 3h4fA1 LYS 49 HG3 -0.31 -0.03 0.03 -0.04 1.46 1.11 3h4fA1 LYS 49 HD2 -0.15 -0.01 -0.02 -0.04 1.69 1.47 3h4fA1 LYS 49 HD3 -0.22 0.06 -0.02 -0.04 1.68 1.47 3h4fA1 LYS 49 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 3h4fA1 LYS 49 HE3 0.05 0.07 0.05 -0.04 2.99 3.12 3h4fA1 ILE 50 H -0.17 0.59 0.47 -0.55 8.25 8.59 3h4fA1 ILE 50 HA -0.09 0.15 0.91 -0.75 4.18 4.39 3h4fA1 ILE 50 HB -0.08 0.12 0.05 -0.04 1.89 1.93 3h4fA1 ILE 50 HG12 -0.13 -0.01 0.12 -0.04 1.49 1.43 3h4fA1 ILE 50 HG13 -0.24 -0.13 -0.02 -0.04 1.21 0.78 3h4fA1 ILE 50 HG23 -0.05 0.02 -0.17 -0.04 0.93 0.69 3h4fA1 ILE 50 HD13 -0.05 0.04 -0.05 -0.04 0.88 0.78 3h4fA1 VAL 51 H -0.09 0.17 0.15 -0.55 8.24 7.93 3h4fA1 VAL 51 HA -0.15 0.33 0.88 -0.75 4.13 4.43 3h4fA1 VAL 51 HB -0.07 0.00 0.13 -0.04 2.12 2.14 3h4fA1 VAL 51 HG13 -0.07 -0.03 -0.07 -0.04 0.97 0.76 3h4fA1 VAL 51 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.72 3h4fA1 ILE 52 H -0.23 0.51 0.26 -0.55 8.25 8.24 3h4fA1 ILE 52 HA -0.14 0.33 0.98 -0.75 4.18 4.60 3h4fA1 ILE 52 HB -0.28 -0.06 0.08 -0.04 1.89 1.59 3h4fA1 ILE 52 HG12 -0.55 0.11 -0.18 -0.04 1.49 0.84 3h4fA1 ILE 52 HG13 -0.59 -0.08 -0.18 -0.04 1.21 0.31 3h4fA1 ILE 52 HG23 -0.58 0.09 -0.20 -0.04 0.93 0.20 3h4fA1 ILE 52 HD13 -1.12 -0.01 -0.17 -0.04 0.88 -0.46 3h4fA1 ASP 53 H -0.11 0.15 0.15 -0.55 8.40 8.04 3h4fA1 ASP 53 HA -0.02 0.23 0.73 -0.75 4.63 4.81 3h4fA1 ASP 53 HB2 0.05 -0.02 0.19 -0.04 2.71 2.89 3h4fA1 ASP 53 HB3 0.10 0.18 -0.12 -0.04 2.70 2.82 3h4fA1 ASP 54 H 0.01 0.22 0.15 -0.55 8.40 8.23 3h4fA1 ASP 54 HA -0.01 0.16 0.48 -0.75 4.63 4.51 3h4fA1 ASP 54 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 3h4fA1 ASP 54 HB3 0.00 0.04 0.11 -0.04 2.70 2.81 3h4fA1 ALA 55 H 0.02 -0.01 -0.45 -0.55 8.40 7.41 3h4fA1 ALA 55 HA 0.02 0.26 0.88 -0.75 4.34 4.75 3h4fA1 ALA 55 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 3h4fA1 GLY 56 H -0.02 0.30 -0.19 -0.55 8.43 7.98 3h4fA1 GLY 56 HA2 -0.04 0.06 0.27 -0.51 4.01 3.79 3h4fA1 GLY 56 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 3h4fA1 THR 57 H -0.05 -0.09 -0.27 -0.55 8.28 7.32 3h4fA1 THR 57 HA -0.05 0.12 0.43 -0.75 4.39 4.14 3h4fA1 THR 57 HB -0.30 -0.13 0.04 -0.04 4.32 3.89 3h4fA1 THR 57 HG23 -0.50 0.05 -0.11 -0.04 1.22 0.62 3h4fA1 GLU 58 H -0.09 0.18 0.21 -0.55 8.60 8.36 3h4fA1 GLU 58 HA -0.19 0.36 0.98 -0.75 4.29 4.69 3h4fA1 GLU 58 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.08 3h4fA1 GLU 58 HB3 -0.13 -0.04 -0.10 -0.04 1.99 1.67 3h4fA1 GLU 58 HG2 -0.12 0.03 -0.16 -0.04 2.34 2.05 3h4fA1 GLU 58 HG3 -0.08 0.13 -0.09 -0.04 2.34 2.26 3h4fA1 VAL 59 H -0.25 0.63 0.38 -0.55 8.24 8.45 3h4fA1 VAL 59 HA -0.10 0.11 0.67 -0.75 4.13 4.06 3h4fA1 VAL 59 HB -0.49 0.03 0.04 -0.04 2.12 1.66 3h4fA1 VAL 59 HG13 -0.13 0.00 -0.30 -0.04 0.97 0.51 3h4fA1 VAL 59 HG23 -0.79 -0.01 -0.19 -0.04 0.95 -0.08 3h4fA1 HIS 60 H 0.14 0.14 0.03 -0.55 8.41 8.18 3h4fA1 HIS 60 HA -0.03 0.11 0.65 -0.75 4.63 4.61 3h4fA1 HIS 60 HB2 0.03 -0.02 0.15 -0.04 3.26 3.38 3h4fA1 HIS 60 HB3 -0.01 0.01 -0.01 -0.04 3.20 3.15 3h4fA1 HIS 60 HD2 0.13 -0.02 -0.14 -0.04 6.97 6.89 3h4fA1 HIS 60 HE1 0.05 0.25 -0.18 -0.04 7.75 7.83 3h4fA1 ALA 61 H -0.07 0.52 0.19 -0.55 8.40 8.49 3h4fA1 ALA 61 HA -0.01 0.24 0.53 -0.75 4.34 4.35 3h4fA1 ALA 61 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 3h4fA1 LEU 62 H -0.09 0.57 0.13 -0.55 8.37 8.43 3h4fA1 LEU 62 HA -0.16 0.08 0.80 -0.75 4.35 4.32 3h4fA1 LEU 62 HB2 -0.23 0.02 0.16 -0.04 1.64 1.55 3h4fA1 LEU 62 HB3 -0.18 -0.07 0.03 -0.04 1.64 1.38 3h4fA1 LEU 62 HG -0.33 0.16 -0.04 -0.04 1.64 1.38 3h4fA1 LEU 62 HD13 -1.00 -0.02 -0.01 -0.04 0.93 -0.14 3h4fA1 LEU 62 HD23 -0.13 0.00 -0.15 -0.04 0.89 0.58 3h4fA1 ALA 63 H -0.19 0.56 0.10 -0.55 8.40 8.32 3h4fA1 ALA 63 HA -0.07 0.26 0.63 -0.75 4.34 4.41 3h4fA1 ALA 63 HB3 -0.02 0.03 -0.35 -0.04 1.41 1.03 3h4fA1 PHE 64 H -0.00 0.22 0.19 -0.55 8.34 8.19 3h4fA1 PHE 64 HA -0.01 -0.00 0.54 -0.75 4.62 4.39 3h4fA1 PHE 64 HB2 0.14 0.04 0.16 -0.04 3.15 3.45 3h4fA1 PHE 64 HB3 0.09 0.03 -0.06 -0.04 3.06 3.09 3h4fA1 PHE 64 HD2 0.06 0.00 -0.12 -0.04 7.28 7.18 3h4fA1 PHE 64 HE2 0.03 0.02 -0.25 -0.04 7.38 7.14 3h4fA1 PHE 64 HZ -0.00 0.10 -0.09 -0.04 7.32 7.28 3h4fA1 ASN 65 H 0.13 0.33 0.20 -0.55 8.53 8.65 3h4fA1 ASN 65 HA 0.08 -0.05 0.49 -0.75 4.76 4.53 3h4fA1 ASN 65 HB2 0.14 -0.09 -0.23 -0.04 2.88 2.67 3h4fA1 ASN 65 HB3 0.12 0.13 0.18 -0.04 2.79 3.19 3h4fA1 ASN 65 HD21 0.09 -0.02 0.00 -0.04 7.03 7.06 3h4fA1 ASN 65 HD22 0.10 0.05 -0.02 -0.04 7.74 7.84 3h4fA1 GLY 66 H 0.04 0.33 -0.60 -0.55 8.43 7.66 3h4fA1 GLY 66 HA2 0.01 -0.04 0.22 -0.51 4.01 3.69 3h4fA1 GLY 66 HA3 0.03 0.04 0.37 -0.51 4.01 3.94 3h4fA1 THR 67 H 0.08 0.38 -0.41 -0.55 8.28 7.78 3h4fA1 THR 67 HA 0.04 0.17 0.91 -0.75 4.39 4.77 3h4fA1 THR 67 HB 0.06 0.06 -0.05 -0.04 4.32 4.35 3h4fA1 THR 67 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.07 3h4fA1 VAL 68 H 0.04 0.24 0.01 -0.55 8.24 7.97 3h4fA1 VAL 68 HA 0.04 0.13 0.74 -0.75 4.13 4.29 3h4fA1 VAL 68 HB 0.07 0.00 0.09 -0.04 2.12 2.23 3h4fA1 VAL 68 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 3h4fA1 VAL 68 HG23 0.07 0.03 -0.15 -0.04 0.95 0.86 3h4fA1 PRO 69 HA 0.01 0.15 0.46 -0.51 4.44 4.54 3h4fA1 PRO 69 HB2 0.08 0.11 0.13 -0.04 2.28 2.56 3h4fA1 PRO 69 HB3 -0.10 -0.12 0.07 -0.04 2.02 1.83 3h4fA1 PRO 69 HG2 -0.08 0.16 -0.05 -0.04 2.03 2.02 3h4fA1 PRO 69 HG3 -0.62 -0.19 0.10 -0.04 2.03 1.28 3h4fA1 PRO 69 HD2 -0.11 0.16 0.27 -0.04 3.68 3.95 3h4fA1 PRO 69 HD3 -0.16 -0.04 0.36 -0.04 3.65 3.77 3h4fA1 GLY 70 H 0.11 0.50 0.34 -0.55 8.43 8.82 3h4fA1 GLY 70 HA2 0.21 0.27 0.61 -0.51 4.01 4.59 3h4fA1 GLY 70 HA3 0.29 -0.14 0.29 -0.51 4.01 3.93 3h4fA1 PRO 71 HA 0.21 0.10 0.38 -0.51 4.44 4.62 3h4fA1 PRO 71 HB2 0.12 0.03 -0.05 -0.04 2.28 2.34 3h4fA1 PRO 71 HB3 0.14 0.14 0.07 -0.04 2.02 2.33 3h4fA1 PRO 71 HG2 0.08 -0.05 -0.05 -0.04 2.03 1.97 3h4fA1 PRO 71 HG3 0.11 0.01 -0.00 -0.04 2.03 2.10 3h4fA1 PRO 71 HD2 0.22 -0.04 0.07 -0.04 3.68 3.89 3h4fA1 PRO 71 HD3 0.16 0.24 0.14 -0.04 3.65 4.16 3h4fA1 LEU 72 H 0.12 0.19 0.15 -0.55 8.37 8.29 3h4fA1 LEU 72 HA -0.17 0.31 0.73 -0.75 4.35 4.47 3h4fA1 LEU 72 HB2 -0.24 0.00 0.03 -0.04 1.64 1.39 3h4fA1 LEU 72 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 3h4fA1 LEU 72 HG -0.19 0.05 -0.31 -0.04 1.64 1.15 3h4fA1 LEU 72 HD13 -0.60 0.03 -0.34 -0.04 0.93 -0.01 3h4fA1 LEU 72 HD23 -0.17 -0.01 -0.22 -0.04 0.89 0.45 3h4fA1 MET 73 H -0.07 0.35 0.33 -0.55 8.47 8.54 3h4fA1 MET 73 HA -0.09 0.14 0.79 -0.75 4.52 4.60 3h4fA1 MET 73 HB2 -0.28 -0.03 0.09 -0.04 2.15 1.89 3h4fA1 MET 73 HB3 -0.90 0.01 -0.08 -0.04 2.03 1.02 3h4fA1 MET 73 HG2 -1.61 0.01 -0.11 -0.04 2.63 0.88 3h4fA1 MET 73 HG3 -0.40 0.09 -0.26 -0.04 2.56 1.96 3h4fA1 MET 73 HE3 -0.46 0.02 -0.15 -0.04 2.10 1.47 3h4fA1 VAL 74 H 0.65 0.24 0.07 -0.55 8.24 8.65 3h4fA1 VAL 74 HA -0.05 0.29 1.11 -0.75 4.13 4.73 3h4fA1 VAL 74 HB -0.27 0.03 0.01 -0.04 2.12 1.85 3h4fA1 VAL 74 HG13 -0.38 -0.00 -0.18 -0.04 0.97 0.37 3h4fA1 VAL 74 HG23 -0.47 -0.01 -0.28 -0.04 0.95 0.15 3h4fA1 VAL 75 H -0.02 0.68 0.38 -0.55 8.24 8.73 3h4fA1 VAL 75 HA 0.10 0.16 0.73 -0.75 4.13 4.37 3h4fA1 VAL 75 HB 0.03 -0.03 0.11 -0.04 2.12 2.18 3h4fA1 VAL 75 HG13 0.14 -0.01 -0.25 -0.04 0.97 0.80 3h4fA1 VAL 75 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 3h4fA1 HIS 76 H 0.15 0.13 0.15 -0.55 8.41 8.30 3h4fA1 HIS 76 HA 0.04 0.26 0.94 -0.75 4.63 5.11 3h4fA1 HIS 76 HB2 0.02 -0.05 0.02 -0.04 3.26 3.21 3h4fA1 HIS 76 HB3 0.02 0.00 -0.01 -0.04 3.20 3.16 3h4fA1 HIS 76 HD2 0.02 0.18 -0.24 -0.04 6.97 6.89 3h4fA1 HIS 76 HE1 0.09 -0.04 -0.11 -0.04 7.75 7.65 3h4fA1 GLN 77 H 0.12 0.48 0.13 -0.55 8.47 8.65 3h4fA1 GLN 77 HA 0.02 0.21 0.34 -0.75 4.36 4.17 3h4fA1 GLN 77 HB2 0.08 -0.00 -0.05 -0.04 2.15 2.13 3h4fA1 GLN 77 HB3 0.06 -0.17 0.14 -0.04 2.02 2.00 3h4fA1 GLN 77 HG2 0.01 -0.01 -0.23 -0.04 2.40 2.14 3h4fA1 GLN 77 HG3 0.02 0.07 -0.26 -0.04 2.39 2.18 3h4fA1 GLN 77 HE21 0.04 -0.10 0.07 -0.04 6.97 6.94 3h4fA1 GLN 77 HE22 0.02 0.29 0.12 -0.04 7.69 8.08 3h4fA1 ASP 78 H -0.07 0.83 0.25 -0.55 8.40 8.86 3h4fA1 ASP 78 HA -0.18 -0.04 0.22 -0.75 4.63 3.88 3h4fA1 ASP 78 HB2 -0.02 0.16 0.06 -0.04 2.71 2.87 3h4fA1 ASP 78 HB3 -0.06 -0.04 0.14 -0.04 2.70 2.70 3h4fA1 ASP 79 H -0.03 0.40 -0.46 -0.55 8.40 7.76 3h4fA1 ASP 79 HA 0.03 -0.02 0.78 -0.75 4.63 4.67 3h4fA1 ASP 79 HB2 -0.02 0.11 0.12 -0.04 2.71 2.89 3h4fA1 ASP 79 HB3 0.00 0.12 0.16 -0.04 2.70 2.95 3h4fA1 TYR 80 H 0.18 0.80 0.46 -0.55 8.29 9.18 3h4fA1 TYR 80 HA -0.25 0.16 0.99 -0.75 4.56 4.70 3h4fA1 TYR 80 HB2 -0.12 -0.05 0.12 -0.04 3.06 2.97 3h4fA1 TYR 80 HB3 -0.17 -0.01 -0.06 -0.04 2.98 2.70 3h4fA1 TYR 80 HD2 -0.07 -0.01 -0.26 -0.04 7.15 6.77 3h4fA1 TYR 80 HE2 -0.03 -0.00 -0.11 -0.04 6.85 6.67 3h4fA1 LEU 81 H -0.67 0.54 0.25 -0.55 8.37 7.95 3h4fA1 LEU 81 HA -0.13 0.26 0.96 -0.75 4.35 4.68 3h4fA1 LEU 81 HB2 -0.62 -0.02 -0.04 -0.04 1.64 0.92 3h4fA1 LEU 81 HB3 -1.36 -0.06 0.07 -0.04 1.64 0.24 3h4fA1 LEU 81 HG 0.12 0.09 -0.06 -0.04 1.64 1.74 3h4fA1 LEU 81 HD13 -0.23 -0.01 -0.17 -0.04 0.93 0.48 3h4fA1 LEU 81 HD23 -0.22 -0.01 -0.33 -0.04 0.89 0.29 3h4fA1 GLU 82 H -0.04 0.93 0.25 -0.55 8.60 9.18 3h4fA1 GLU 82 HA -0.05 0.34 1.14 -0.75 4.29 4.97 3h4fA1 GLU 82 HB2 -0.06 -0.05 -0.19 -0.04 2.09 1.75 3h4fA1 GLU 82 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 3h4fA1 GLU 82 HG2 -0.01 -0.04 -0.29 -0.04 2.34 1.96 3h4fA1 GLU 82 HG3 -0.02 0.03 -0.26 -0.04 2.34 2.06 3h4fA1 LEU 83 H 0.04 0.71 0.28 -0.55 8.37 8.86 3h4fA1 LEU 83 HA 0.12 0.24 0.78 -0.75 4.35 4.74 3h4fA1 LEU 83 HB2 0.12 -0.02 -0.09 -0.04 1.64 1.62 3h4fA1 LEU 83 HB3 0.16 -0.07 0.04 -0.04 1.64 1.73 3h4fA1 LEU 83 HG 0.11 -0.01 -0.19 -0.04 1.64 1.51 3h4fA1 LEU 83 HD13 0.09 -0.02 -0.22 -0.04 0.93 0.74 3h4fA1 LEU 83 HD23 0.08 0.01 -0.39 -0.04 0.89 0.55 3h4fA1 THR 84 H 0.07 0.82 0.47 -0.55 8.28 9.10 3h4fA1 THR 84 HA 0.05 0.28 1.08 -0.75 4.39 5.05 3h4fA1 THR 84 HB 0.04 -0.06 0.29 -0.04 4.32 4.55 3h4fA1 THR 84 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.09 3h4fA1 LEU 85 H 0.07 0.67 0.27 -0.55 8.37 8.84 3h4fA1 LEU 85 HA 0.09 0.21 1.02 -0.75 4.35 4.92 3h4fA1 LEU 85 HB2 0.10 -0.03 -0.12 -0.04 1.64 1.55 3h4fA1 LEU 85 HB3 0.09 0.00 0.05 -0.04 1.64 1.75 3h4fA1 LEU 85 HG 0.12 0.03 -0.30 -0.04 1.64 1.45 3h4fA1 LEU 85 HD13 0.24 0.02 -0.11 -0.04 0.93 1.04 3h4fA1 LEU 85 HD23 0.18 0.02 -0.27 -0.04 0.89 0.78 3h4fA1 ILE 86 H 0.07 0.58 0.37 -0.55 8.25 8.73 3h4fA1 ILE 86 HA 0.05 0.18 1.00 -0.75 4.18 4.65 3h4fA1 ILE 86 HB 0.04 -0.04 0.17 -0.04 1.89 2.02 3h4fA1 ILE 86 HG12 0.04 0.01 -0.13 -0.04 1.49 1.36 3h4fA1 ILE 86 HG13 0.05 -0.06 -0.42 -0.04 1.21 0.74 3h4fA1 ILE 86 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 3h4fA1 ILE 86 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.75 3h4fA1 ASN 87 H 0.05 0.82 0.29 -0.55 8.53 9.15 3h4fA1 ASN 87 HA 0.04 0.13 0.98 -0.75 4.76 5.16 3h4fA1 ASN 87 HB2 0.10 -0.04 -0.10 -0.04 2.88 2.80 3h4fA1 ASN 87 HB3 0.07 0.15 0.04 -0.04 2.79 3.01 3h4fA1 ASN 87 HD21 0.17 0.40 0.02 -0.04 7.03 7.58 3h4fA1 ASN 87 HD22 0.11 0.36 -0.25 -0.04 7.74 7.92 3h4fA1 PRO 88 HA 0.03 0.04 0.43 -0.51 4.44 4.43 3h4fA1 PRO 88 HB2 0.03 -0.04 0.09 -0.04 2.28 2.31 3h4fA1 PRO 88 HB3 0.02 0.02 0.12 -0.04 2.02 2.15 3h4fA1 PRO 88 HG2 0.02 0.13 0.08 -0.04 2.03 2.22 3h4fA1 PRO 88 HG3 0.02 0.01 0.03 -0.04 2.03 2.06 3h4fA1 PRO 88 HD2 0.02 0.24 0.28 -0.04 3.68 4.18 3h4fA1 PRO 88 HD3 0.02 0.22 0.01 -0.04 3.65 3.86 3h4fA1 GLU 89 H 0.03 0.17 0.21 -0.55 8.60 8.46 3h4fA1 GLU 89 HA 0.03 0.10 0.23 -0.75 4.29 3.90 3h4fA1 GLU 89 HB2 0.02 0.07 0.06 -0.04 2.09 2.20 3h4fA1 GLU 89 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 3h4fA1 GLU 89 HG2 0.02 -0.08 0.11 -0.04 2.34 2.35 3h4fA1 GLU 89 HG3 0.02 0.04 -0.12 -0.04 2.34 2.24 3h4fA1 THR 90 H 0.03 -0.05 -0.34 -0.55 8.28 7.37 3h4fA1 THR 90 HA 0.03 0.10 0.53 -0.75 4.39 4.30 3h4fA1 THR 90 HB 0.03 0.03 0.06 -0.04 4.32 4.40 3h4fA1 THR 90 HG23 0.02 -0.01 0.02 -0.04 1.22 1.20 3h4fA1 ASN 91 H 0.04 0.35 -0.24 -0.55 8.53 8.14 3h4fA1 ASN 91 HA 0.05 0.03 0.55 -0.75 4.76 4.64 3h4fA1 ASN 91 HB2 0.08 0.22 0.05 -0.04 2.88 3.19 3h4fA1 ASN 91 HB3 0.13 -0.12 0.08 -0.04 2.79 2.84 3h4fA1 ASN 91 HD21 -0.02 0.39 -0.07 -0.04 7.03 7.29 3h4fA1 ASN 91 HD22 0.06 -0.02 0.02 -0.04 7.74 7.75 3h4fA1 THR 92 H 0.07 0.01 0.20 -0.55 8.28 8.01 3h4fA1 THR 92 HA 0.03 0.31 0.94 -0.75 4.39 4.92 3h4fA1 THR 92 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 3h4fA1 THR 92 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 3h4fA1 LEU 93 H 0.05 0.02 0.09 -0.55 8.37 7.98 3h4fA1 LEU 93 HA -0.02 0.16 0.84 -0.75 4.35 4.58 3h4fA1 LEU 93 HB2 -0.27 -0.01 -0.02 -0.04 1.64 1.30 3h4fA1 LEU 93 HB3 -0.08 0.15 0.02 -0.04 1.64 1.69 3h4fA1 LEU 93 HG 0.04 -0.15 -0.09 -0.04 1.64 1.40 3h4fA1 LEU 93 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 3h4fA1 LEU 93 HD23 0.18 0.02 -0.09 -0.04 0.89 0.95 3h4fA1 MET 94 H -0.06 0.08 0.13 -0.55 8.47 8.07 3h4fA1 MET 94 HA -0.06 0.28 0.73 -0.75 4.52 4.72 3h4fA1 MET 94 HB2 -0.03 -0.02 0.04 -0.04 2.15 2.10 3h4fA1 MET 94 HB3 -0.06 -0.06 0.02 -0.04 2.03 1.89 3h4fA1 MET 94 HG2 -0.01 0.13 -0.45 -0.04 2.63 2.26 3h4fA1 MET 94 HG3 -0.01 -0.03 -0.23 -0.04 2.56 2.25 3h4fA1 MET 94 HE3 -0.03 -0.01 -0.12 -0.04 2.10 1.90 3h4fA1 HIS 95 H 0.04 0.66 0.25 -0.55 8.41 8.81 3h4fA1 HIS 95 HA -0.07 0.10 0.71 -0.75 4.63 4.61 3h4fA1 HIS 95 HB2 -0.01 0.04 -0.05 -0.04 3.26 3.19 3h4fA1 HIS 95 HB3 -0.06 -0.01 0.05 -0.04 3.20 3.14 3h4fA1 HIS 95 HD2 0.00 0.08 -0.13 -0.04 6.97 6.88 3h4fA1 HIS 95 HE1 -0.15 -0.02 -0.08 -0.04 7.75 7.46 3h4fA1 ASN 96 H 0.09 0.14 0.12 -0.55 8.53 8.33 3h4fA1 ASN 96 HA 0.10 0.37 0.29 -0.75 4.76 4.76 3h4fA1 ASN 96 HB2 0.04 -0.05 -0.08 -0.04 2.88 2.75 3h4fA1 ASN 96 HB3 0.03 0.06 -0.28 -0.04 2.79 2.55 3h4fA1 ASN 96 HD21 0.01 0.27 -0.32 -0.04 7.03 6.94 3h4fA1 ASN 96 HD22 0.01 0.37 -0.10 -0.04 7.74 7.98 3h4fA1 ILE 97 H 0.05 0.27 -0.05 -0.55 8.25 7.97 3h4fA1 ILE 97 HA 0.08 0.16 0.50 -0.75 4.18 4.16 3h4fA1 ILE 97 HB 0.08 0.04 -0.32 -0.04 1.89 1.65 3h4fA1 ILE 97 HG12 -1.05 -0.01 -0.44 -0.04 1.49 -0.05 3h4fA1 ILE 97 HG13 -0.48 -0.00 -0.22 -0.04 1.21 0.46 3h4fA1 ILE 97 HG23 0.02 0.00 -0.18 -0.04 0.93 0.73 3h4fA1 ILE 97 HD13 -1.23 -0.01 -0.22 -0.04 0.88 -0.62 3h4fA1 ASP 98 H -0.21 0.91 0.17 -0.55 8.40 8.72 3h4fA1 ASP 98 HA -0.11 0.04 0.55 -0.75 4.63 4.36 3h4fA1 ASP 98 HB2 -0.56 0.13 0.11 -0.04 2.71 2.35 3h4fA1 ASP 98 HB3 -0.19 0.01 -0.09 -0.04 2.70 2.38 3h4fA1 PHE 99 H -0.01 0.76 0.10 -0.55 8.34 8.64 3h4fA1 PHE 99 HA -0.11 0.14 0.92 -0.75 4.62 4.82 3h4fA1 PHE 99 HB2 -0.65 0.15 0.19 -0.04 3.15 2.80 3h4fA1 PHE 99 HB3 -0.52 -0.13 0.00 -0.04 3.06 2.37 3h4fA1 PHE 99 HD2 -0.11 0.07 -0.09 -0.04 7.28 7.12 3h4fA1 PHE 99 HE2 -0.18 0.02 -0.17 -0.04 7.38 7.00 3h4fA1 PHE 99 HZ -0.26 -0.00 -0.18 -0.04 7.32 6.84 3h4fA1 HIS 100 H 0.09 0.62 0.15 -0.55 8.41 8.72 3h4fA1 HIS 100 HA 0.01 0.05 0.48 -0.75 4.63 4.41 3h4fA1 HIS 100 HB2 0.20 0.09 0.13 -0.04 3.26 3.64 3h4fA1 HIS 100 HB3 0.21 0.01 0.07 -0.04 3.20 3.45 3h4fA1 HIS 100 HD2 -0.01 -0.08 -0.21 -0.04 6.97 6.62 3h4fA1 HIS 100 HE1 0.13 0.06 0.09 -0.04 7.75 7.99 3h4fA1 ALA 101 H -0.05 0.02 -0.44 -0.55 8.40 7.39 3h4fA1 ALA 101 HA -1.05 0.12 0.37 -0.75 4.34 3.02 3h4fA1 ALA 101 HB3 -0.58 -0.01 -0.08 -0.04 1.41 0.69 3h4fA1 ALA 102 H -0.36 0.36 -0.35 -0.55 8.40 7.50 3h4fA1 ALA 102 HA -0.32 0.11 0.45 -0.75 4.34 3.82 3h4fA1 ALA 102 HB3 -1.02 0.02 -0.02 -0.04 1.41 0.35 3h4fA1 THR 103 H -0.07 0.18 0.16 -0.55 8.28 8.00 3h4fA1 THR 103 HA -0.05 0.16 1.00 -0.75 4.39 4.74 3h4fA1 THR 103 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 3h4fA1 THR 103 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 3h4fA1 GLY 104 H -0.03 0.12 0.08 -0.55 8.43 8.06 3h4fA1 GLY 104 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.85 3h4fA1 GLY 104 HA3 0.00 0.28 0.75 -0.51 4.01 4.54 3h4fA1 ALA 105 H 0.00 0.20 0.14 -0.55 8.40 8.20 3h4fA1 ALA 105 HA 0.01 0.09 0.34 -0.75 4.34 4.03 3h4fA1 ALA 105 HB3 0.01 0.04 -0.03 -0.04 1.41 1.40 3h4fA1 LEU 106 H -0.00 0.09 -0.22 -0.55 8.37 7.69 3h4fA1 LEU 106 HA 0.00 0.09 0.24 -0.75 4.35 3.93 3h4fA1 LEU 106 HB2 0.01 -0.00 0.05 -0.04 1.64 1.66 3h4fA1 LEU 106 HB3 0.02 0.09 0.18 -0.04 1.64 1.88 3h4fA1 LEU 106 HG 0.01 -0.12 -0.20 -0.04 1.64 1.29 3h4fA1 LEU 106 HD13 0.02 0.02 -0.06 -0.04 0.93 0.86 3h4fA1 LEU 106 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 3h4fA1 GLY 107 H -0.03 0.30 -0.30 -0.55 8.43 7.86 3h4fA1 GLY 107 HA2 -0.08 0.13 0.17 -0.51 4.01 3.72 3h4fA1 GLY 107 HA3 -0.03 0.10 0.58 -0.51 4.01 4.16 3h4fA1 GLY 108 H -0.00 0.33 -0.36 -0.55 8.43 7.85 3h4fA1 GLY 108 HA2 0.04 -0.04 0.26 -0.51 4.01 3.77 3h4fA1 GLY 108 HA3 0.07 0.22 0.80 -0.51 4.01 4.59 3h4fA1 GLY 109 H -0.01 0.19 -0.11 -0.55 8.43 7.96 3h4fA1 GLY 109 HA2 0.01 -0.05 0.18 -0.51 4.01 3.64 3h4fA1 GLY 109 HA3 0.01 0.08 0.19 -0.51 4.01 3.78 3h4fA1 GLY 110 H 0.01 0.37 -0.12 -0.55 8.43 8.16 3h4fA1 GLY 110 HA2 0.02 0.06 0.39 -0.51 4.01 3.97 3h4fA1 GLY 110 HA3 0.02 -0.04 0.26 -0.51 4.01 3.74 3h4fA1 LEU 111 H 0.03 0.37 -0.43 -0.55 8.37 7.80 3h4fA1 LEU 111 HA 0.03 0.18 0.79 -0.75 4.35 4.59 3h4fA1 LEU 111 HB2 0.05 0.10 0.02 -0.04 1.64 1.76 3h4fA1 LEU 111 HB3 0.04 0.01 0.12 -0.04 1.64 1.78 3h4fA1 LEU 111 HG 0.03 -0.13 -0.13 -0.04 1.64 1.37 3h4fA1 LEU 111 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 3h4fA1 LEU 111 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 3h4fA1 THR 112 H 0.04 0.29 -0.18 -0.55 8.28 7.87 3h4fA1 THR 112 HA 0.05 0.22 0.83 -0.75 4.39 4.74 3h4fA1 THR 112 HB 0.08 -0.06 0.09 -0.04 4.32 4.39 3h4fA1 THR 112 HG23 0.09 -0.01 -0.21 -0.04 1.22 1.05 3h4fA1 GLU 113 H 0.03 0.13 -0.15 -0.55 8.60 8.06 3h4fA1 GLU 113 HA 0.03 0.16 0.54 -0.75 4.29 4.27 3h4fA1 GLU 113 HB2 0.02 -0.01 0.11 -0.04 2.09 2.16 3h4fA1 GLU 113 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.87 3h4fA1 GLU 113 HG2 0.00 -0.06 -0.10 -0.04 2.34 2.14 3h4fA1 GLU 113 HG3 0.02 0.19 0.04 -0.04 2.34 2.55 3h4fA1 ILE 114 H 0.05 0.77 0.40 -0.55 8.25 8.92 3h4fA1 ILE 114 HA 0.03 0.11 0.94 -0.75 4.18 4.50 3h4fA1 ILE 114 HB 0.05 0.09 -0.16 -0.04 1.89 1.83 3h4fA1 ILE 114 HG12 0.08 0.25 0.00 -0.04 1.49 1.78 3h4fA1 ILE 114 HG13 0.10 -0.12 0.04 -0.04 1.21 1.19 3h4fA1 ILE 114 HG23 0.05 -0.02 -0.45 -0.04 0.93 0.47 3h4fA1 ILE 114 HD13 0.08 -0.01 -0.28 -0.04 0.88 0.63 3h4fA1 ASN 115 H 0.02 0.12 0.07 -0.55 8.53 8.20 3h4fA1 ASN 115 HA 0.01 0.05 0.61 -0.75 4.76 4.68 3h4fA1 ASN 115 HB2 0.02 -0.00 -0.00 -0.04 2.88 2.85 3h4fA1 ASN 115 HB3 0.01 0.10 0.04 -0.04 2.79 2.90 3h4fA1 ASN 115 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.90 3h4fA1 ASN 115 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 3h4fA1 PRO 116 HA 0.05 0.14 0.34 -0.51 4.44 4.46 3h4fA1 PRO 116 HB2 0.03 -0.04 -0.02 -0.04 2.28 2.21 3h4fA1 PRO 116 HB3 0.04 0.15 -0.04 -0.04 2.02 2.13 3h4fA1 PRO 116 HG2 0.03 0.06 -0.46 -0.04 2.03 1.62 3h4fA1 PRO 116 HG3 0.06 -0.03 -0.37 -0.04 2.03 1.64 3h4fA1 PRO 116 HD2 0.02 0.03 -0.03 -0.04 3.68 3.65 3h4fA1 PRO 116 HD3 0.01 0.15 -0.36 -0.04 3.65 3.41 3h4fA1 GLY 117 H 0.04 0.48 0.04 -0.55 8.43 8.44 3h4fA1 GLY 117 HA2 0.03 -0.18 0.35 -0.51 4.01 3.69 3h4fA1 GLY 117 HA3 0.02 0.10 0.65 -0.51 4.01 4.27 3h4fA1 GLU 118 H 0.04 0.52 0.06 -0.55 8.60 8.67 3h4fA1 GLU 118 HA 0.03 0.12 1.00 -0.75 4.29 4.68 3h4fA1 GLU 118 HB2 0.04 0.15 0.06 -0.04 2.09 2.29 3h4fA1 GLU 118 HB3 0.03 0.06 0.07 -0.04 1.99 2.10 3h4fA1 GLU 118 HG2 0.02 0.03 -0.06 -0.04 2.34 2.29 3h4fA1 GLU 118 HG3 0.02 0.04 -0.31 -0.04 2.34 2.05 3h4fA1 LYS 119 H 0.03 0.20 0.21 -0.55 8.42 8.30 3h4fA1 LYS 119 HA 0.05 0.31 0.84 -0.75 4.32 4.76 3h4fA1 LYS 119 HB2 0.04 0.05 0.06 -0.04 1.87 1.98 3h4fA1 LYS 119 HB3 0.03 -0.07 -0.06 -0.04 1.79 1.65 3h4fA1 LYS 119 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 3h4fA1 LYS 119 HG3 0.03 0.03 -0.29 -0.04 1.46 1.18 3h4fA1 LYS 119 HD2 0.03 0.02 -0.12 -0.04 1.69 1.57 3h4fA1 LYS 119 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.55 3h4fA1 LYS 119 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 3h4fA1 LYS 119 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 3h4fA1 THR 120 H 0.05 0.48 0.33 -0.55 8.28 8.59 3h4fA1 THR 120 HA 0.04 0.08 0.68 -0.75 4.39 4.44 3h4fA1 THR 120 HB 0.05 0.08 -0.28 -0.04 4.32 4.12 3h4fA1 THR 120 HG23 0.07 0.00 -0.08 -0.04 1.22 1.17 3h4fA1 ILE 121 H 0.04 0.24 0.16 -0.55 8.25 8.14 3h4fA1 ILE 121 HA 0.05 0.41 1.08 -0.75 4.18 4.96 3h4fA1 ILE 121 HB 0.02 -0.03 0.09 -0.04 1.89 1.92 3h4fA1 ILE 121 HG12 0.03 0.04 -0.04 -0.04 1.49 1.47 3h4fA1 ILE 121 HG13 0.03 -0.11 -0.34 -0.04 1.21 0.75 3h4fA1 ILE 121 HG23 0.01 0.00 -0.30 -0.04 0.93 0.61 3h4fA1 ILE 121 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 3h4fA1 LEU 122 H 0.08 0.63 0.24 -0.55 8.37 8.77 3h4fA1 LEU 122 HA 0.07 0.14 0.90 -0.75 4.35 4.70 3h4fA1 LEU 122 HB2 0.11 0.02 -0.06 -0.04 1.64 1.67 3h4fA1 LEU 122 HB3 0.17 -0.03 0.08 -0.04 1.64 1.81 3h4fA1 LEU 122 HG 0.18 0.03 -0.34 -0.04 1.64 1.47 3h4fA1 LEU 122 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 3h4fA1 LEU 122 HD23 0.25 0.00 -0.08 -0.04 0.89 1.02 3h4fA1 ARG 123 H 0.06 0.22 0.16 -0.55 8.46 8.35 3h4fA1 ARG 123 HA -0.03 0.40 1.01 -0.75 4.34 4.96 3h4fA1 ARG 123 HB2 -0.01 -0.02 -0.08 -0.04 1.90 1.75 3h4fA1 ARG 123 HB3 0.02 -0.03 0.04 -0.04 1.80 1.78 3h4fA1 ARG 123 HG2 0.10 0.00 -0.24 -0.04 1.67 1.48 3h4fA1 ARG 123 HG3 -0.02 0.00 -0.19 -0.04 1.67 1.42 3h4fA1 ARG 123 HD2 -0.24 0.03 -0.14 -0.04 3.22 2.83 3h4fA1 ARG 123 HD3 -0.09 -0.01 -0.11 -0.04 3.22 2.97 3h4fA1 PHE 124 H -0.27 0.57 0.26 -0.55 8.34 8.35 3h4fA1 PHE 124 HA 0.00 0.11 0.55 -0.75 4.62 4.53 3h4fA1 PHE 124 HB2 -0.09 -0.04 0.12 -0.04 3.15 3.10 3h4fA1 PHE 124 HB3 -0.09 0.05 -0.12 -0.04 3.06 2.86 3h4fA1 PHE 124 HD2 -0.29 0.11 -0.34 -0.04 7.28 6.72 3h4fA1 PHE 124 HE2 -1.25 0.02 -0.24 -0.04 7.38 5.87 3h4fA1 PHE 124 HZ -0.60 -0.00 -0.17 -0.04 7.32 6.51 3h4fA1 LYS 125 H 0.08 0.15 0.15 -0.55 8.42 8.24 3h4fA1 LYS 125 HA -0.60 0.22 0.84 -0.75 4.32 4.02 3h4fA1 LYS 125 HB2 -0.27 0.00 0.05 -0.04 1.87 1.61 3h4fA1 LYS 125 HB3 -0.12 -0.06 0.15 -0.04 1.79 1.72 3h4fA1 LYS 125 HG2 -0.30 -0.07 -0.27 -0.04 1.46 0.78 3h4fA1 LYS 125 HG3 -0.93 0.17 -0.10 -0.04 1.46 0.55 3h4fA1 LYS 125 HD2 -0.16 0.01 -0.03 -0.04 1.69 1.47 3h4fA1 LYS 125 HD3 -0.10 -0.06 -0.02 -0.04 1.68 1.45 3h4fA1 LYS 125 HE2 -0.13 -0.05 -0.05 -0.04 2.99 2.72 3h4fA1 LYS 125 HE3 -0.21 0.14 -0.01 -0.04 2.99 2.86 3h4fA1 ALA 126 H -0.34 0.70 0.19 -0.55 8.40 8.41 3h4fA1 ALA 126 HA -0.01 0.13 0.57 -0.75 4.34 4.28 3h4fA1 ALA 126 HB3 -0.15 0.03 -0.01 -0.04 1.41 1.24 3h4fA1 THR 127 H -0.05 0.35 0.13 -0.55 8.28 8.17 3h4fA1 THR 127 HA -0.05 0.03 0.27 -0.75 4.39 3.89 3h4fA1 THR 127 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 3h4fA1 THR 127 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.11 3h4fA1 LYS 128 H -0.02 0.17 -0.14 -0.55 8.42 7.88 3h4fA1 LYS 128 HA 0.08 0.22 0.99 -0.75 4.32 4.86 3h4fA1 LYS 128 HB2 0.24 0.03 -0.02 -0.04 1.87 2.07 3h4fA1 LYS 128 HB3 0.15 0.03 -0.01 -0.04 1.79 1.92 3h4fA1 LYS 128 HG2 0.06 0.03 -0.15 -0.04 1.46 1.36 3h4fA1 LYS 128 HG3 0.03 -0.11 -0.19 -0.04 1.46 1.15 3h4fA1 LYS 128 HD2 0.16 0.06 -0.05 -0.04 1.69 1.81 3h4fA1 LYS 128 HD3 0.10 -0.01 -0.05 -0.04 1.68 1.67 3h4fA1 LYS 128 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 3h4fA1 LYS 128 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 3h4fA1 PRO 129 HA 0.19 0.22 0.45 -0.51 4.44 4.78 3h4fA1 PRO 129 HB2 0.33 -0.01 -0.01 -0.04 2.28 2.55 3h4fA1 PRO 129 HB3 0.17 -0.01 -0.05 -0.04 2.02 2.09 3h4fA1 PRO 129 HG2 0.13 -0.17 0.12 -0.04 2.03 2.07 3h4fA1 PRO 129 HG3 0.12 0.06 0.06 -0.04 2.03 2.22 3h4fA1 PRO 129 HD2 0.10 0.07 0.22 -0.04 3.68 4.03 3h4fA1 PRO 129 HD3 0.09 0.20 0.20 -0.04 3.65 4.10 3h4fA1 GLY 130 H 0.11 0.54 0.41 -0.55 8.43 8.95 3h4fA1 GLY 130 HA2 -1.82 -0.08 0.39 -0.51 4.01 2.00 3h4fA1 GLY 130 HA3 -0.73 0.20 0.82 -0.51 4.01 3.79 3h4fA1 VAL 131 H -0.70 0.47 0.30 -0.55 8.24 7.76 3h4fA1 VAL 131 HA -0.05 0.26 1.10 -0.75 4.13 4.69 3h4fA1 VAL 131 HB -0.08 -0.02 -0.03 -0.04 2.12 1.94 3h4fA1 VAL 131 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 3h4fA1 VAL 131 HG23 -0.18 0.04 -0.16 -0.04 0.95 0.61 3h4fA1 PHE 132 H 0.16 0.62 0.32 -0.55 8.34 8.88 3h4fA1 PHE 132 HA 0.01 0.19 0.96 -0.75 4.62 5.03 3h4fA1 PHE 132 HB2 0.07 -0.09 -0.05 -0.04 3.15 3.03 3h4fA1 PHE 132 HB3 0.09 -0.00 -0.13 -0.04 3.06 2.98 3h4fA1 PHE 132 HD2 0.02 0.02 -0.36 -0.04 7.28 6.91 3h4fA1 PHE 132 HE2 -0.04 0.02 -0.17 -0.04 7.38 7.15 3h4fA1 PHE 132 HZ -0.03 -0.03 -0.32 -0.04 7.32 6.89 3h4fA1 VAL 133 H 0.11 0.15 0.10 -0.55 8.24 8.05 3h4fA1 VAL 133 HA -0.11 0.20 0.66 -0.75 4.13 4.12 3h4fA1 VAL 133 HB -0.20 0.06 -0.02 -0.04 2.12 1.92 3h4fA1 VAL 133 HG13 -0.21 0.02 -0.18 -0.04 0.97 0.55 3h4fA1 VAL 133 HG23 -0.01 -0.03 -0.34 -0.04 0.95 0.53 3h4fA1 TYR 134 H -0.40 0.47 0.09 -0.55 8.29 7.91 3h4fA1 TYR 134 HA -0.39 0.23 0.50 -0.75 4.56 4.14 3h4fA1 TYR 134 HB2 -0.90 0.06 0.01 -0.04 3.06 2.19 3h4fA1 TYR 134 HB3 -0.36 -0.04 0.03 -0.04 2.98 2.56 3h4fA1 TYR 134 HD2 -0.45 0.00 -0.43 -0.04 7.15 6.23 3h4fA1 TYR 134 HE2 -0.61 0.19 -0.12 -0.04 6.85 6.26 3h4fA1 HIS 135 H -0.33 0.64 0.29 -0.55 8.41 8.46 3h4fA1 HIS 135 HA 0.19 0.06 0.57 -0.75 4.63 4.69 3h4fA1 HIS 135 HB2 0.06 0.17 0.25 -0.04 3.26 3.71 3h4fA1 HIS 135 HB3 -0.06 0.02 0.12 -0.04 3.20 3.23 3h4fA1 HIS 135 HD2 -0.28 -0.04 -0.21 -0.04 6.97 6.39 3h4fA1 HIS 135 HE1 0.09 -0.08 -0.10 -0.04 7.75 7.61 3h4fA1 CYS 136 H 0.45 0.55 0.24 -0.55 8.50 9.19 3h4fA1 CYS 136 HA 0.22 0.12 0.48 -0.75 4.58 4.65 3h4fA1 CYS 136 HB2 0.02 0.03 0.15 -0.04 2.97 3.13 3h4fA1 CYS 136 HB3 0.16 0.05 0.11 -0.04 2.97 3.25 3h4fA1 ALA 137 H 0.05 0.03 -0.16 -0.55 8.40 7.77 3h4fA1 ALA 137 HA 0.11 0.14 0.50 -0.75 4.34 4.34 3h4fA1 ALA 137 HB3 0.13 0.02 -0.13 -0.04 1.41 1.39 3h4fA1 PRO 138 HA -0.04 0.15 0.37 -0.51 4.44 4.41 3h4fA1 PRO 138 HB2 -0.12 0.02 -0.13 -0.04 2.28 2.01 3h4fA1 PRO 138 HB3 -0.14 0.07 -0.12 -0.04 2.02 1.79 3h4fA1 PRO 138 HG2 -1.35 0.11 -0.03 -0.04 2.03 0.72 3h4fA1 PRO 138 HG3 -0.45 -0.03 -0.06 -0.04 2.03 1.45 3h4fA1 PRO 138 HD2 -0.18 0.12 -0.18 -0.04 3.68 3.40 3h4fA1 PRO 138 HD3 -0.21 0.08 -0.14 -0.04 3.65 3.34 3h4fA1 PRO 139 HA 0.03 -0.04 0.36 -0.51 4.44 4.28 3h4fA1 PRO 139 HB2 0.01 0.03 0.07 -0.04 2.28 2.34 3h4fA1 PRO 139 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 3h4fA1 PRO 139 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 3h4fA1 PRO 139 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 3h4fA1 PRO 139 HD2 -0.01 0.09 0.12 -0.04 3.68 3.85 3h4fA1 PRO 139 HD3 0.00 0.25 0.20 -0.04 3.65 4.06 3h4fA1 GLY 140 H 0.05 0.09 0.16 -0.55 8.43 8.18 3h4fA1 GLY 140 HA2 0.05 -0.00 0.36 -0.51 4.01 3.91 3h4fA1 GLY 140 HA3 0.03 0.13 0.44 -0.51 4.01 4.10 3h4fA1 MET 141 H 0.09 0.62 -0.28 -0.55 8.47 8.35 3h4fA1 MET 141 HA 0.30 0.12 0.66 -0.75 4.52 4.84 3h4fA1 MET 141 HB2 0.20 0.10 -0.09 -0.04 2.15 2.32 3h4fA1 MET 141 HB3 0.68 -0.09 0.15 -0.04 2.03 2.72 3h4fA1 MET 141 HG2 0.19 -0.04 0.04 -0.04 2.63 2.78 3h4fA1 MET 141 HG3 0.07 0.11 -0.43 -0.04 2.56 2.26 3h4fA1 MET 141 HE3 -0.11 0.01 -0.06 -0.04 2.10 1.90 3h4fA1 VAL 142 H 0.13 0.05 -0.04 -0.55 8.24 7.84 3h4fA1 VAL 142 HA 0.12 0.08 0.27 -0.75 4.13 3.84 3h4fA1 VAL 142 HB 0.09 0.00 0.08 -0.04 2.12 2.25 3h4fA1 VAL 142 HG13 0.13 0.03 -0.12 -0.04 0.97 0.96 3h4fA1 VAL 142 HG23 0.08 -0.05 -0.23 -0.04 0.95 0.71 3h4fA1 PRO 143 HA 0.04 0.10 0.41 -0.51 4.44 4.48 3h4fA1 PRO 143 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 3h4fA1 PRO 143 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 3h4fA1 PRO 143 HG2 0.09 0.02 -0.04 -0.04 2.03 2.06 3h4fA1 PRO 143 HG3 0.03 0.09 0.00 -0.04 2.03 2.12 3h4fA1 PRO 143 HD2 0.12 -0.02 -0.01 -0.04 3.68 3.73 3h4fA1 PRO 143 HD3 0.07 0.14 0.08 -0.04 3.65 3.91 3h4fA1 TRP 144 H 0.34 0.10 -0.47 -0.55 7.97 7.39 3h4fA1 TRP 144 HA -0.01 0.07 0.33 -0.75 4.62 4.25 3h4fA1 TRP 144 HB2 -0.00 -0.03 0.01 -0.04 3.23 3.17 3h4fA1 TRP 144 HB3 0.25 0.10 0.03 -0.04 3.23 3.57 3h4fA1 TRP 144 HD1 -0.10 0.01 -0.04 -0.04 7.22 7.05 3h4fA1 TRP 144 HE1 -0.05 0.01 -0.09 -0.04 10.20 10.03 3h4fA1 TRP 144 HE3 0.29 0.06 -0.04 -0.04 7.59 7.86 3h4fA1 TRP 144 HZ2 -0.01 0.13 -0.19 -0.04 7.44 7.32 3h4fA1 TRP 144 HZ3 0.02 0.01 -0.06 -0.04 7.13 7.05 3h4fA1 TRP 144 HH2 -0.03 -0.13 -0.22 -0.04 7.19 6.77 3h4fA1 HIS 145 H 0.37 0.46 -0.10 -0.55 8.41 8.59 3h4fA1 HIS 145 HA -0.37 0.05 0.54 -0.75 4.63 4.09 3h4fA1 HIS 145 HB2 0.05 0.14 0.07 -0.04 3.26 3.49 3h4fA1 HIS 145 HB3 -0.02 -0.05 -0.00 -0.04 3.20 3.09 3h4fA1 HIS 145 HD2 0.29 0.13 0.05 -0.04 6.97 7.40 3h4fA1 HIS 145 HE1 -0.44 0.12 -0.03 -0.04 7.75 7.36 3h4fA1 VAL 146 H 0.09 0.40 -0.18 -0.55 8.24 8.01 3h4fA1 VAL 146 HA 0.03 0.08 0.37 -0.75 4.13 3.85 3h4fA1 VAL 146 HB -0.03 0.01 0.14 -0.04 2.12 2.19 3h4fA1 VAL 146 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.63 3h4fA1 VAL 146 HG23 -0.07 0.05 0.05 -0.04 0.95 0.93 3h4fA1 VAL 147 H 0.01 0.76 0.02 -0.55 8.24 8.48 3h4fA1 VAL 147 HA -0.02 0.09 0.57 -0.75 4.13 4.02 3h4fA1 VAL 147 HB 0.31 0.05 0.17 -0.04 2.12 2.61 3h4fA1 VAL 147 HG13 0.05 -0.02 0.00 -0.04 0.97 0.96 3h4fA1 VAL 147 HG23 0.08 0.07 -0.07 -0.04 0.95 0.99 3h4fA1 SER 148 H -0.10 0.26 -0.67 -0.55 8.46 7.40 3h4fA1 SER 148 HA 0.17 0.12 0.85 -0.75 4.49 4.87 3h4fA1 SER 148 HB2 -0.37 0.06 0.17 -0.04 3.95 3.77 3h4fA1 SER 148 HB3 -0.20 0.03 0.26 -0.04 3.93 3.98 3h4fA1 GLY 149 H -0.05 0.41 -0.23 -0.55 8.43 8.01 3h4fA1 GLY 149 HA2 -0.10 -0.03 0.28 -0.51 4.01 3.65 3h4fA1 GLY 149 HA3 0.04 0.08 0.52 -0.51 4.01 4.13 3h4fA1 MET 150 H -0.04 0.36 0.10 -0.55 8.47 8.35 3h4fA1 MET 150 HA -0.03 0.09 0.77 -0.75 4.52 4.61 3h4fA1 MET 150 HB2 -0.12 0.13 0.15 -0.04 2.15 2.27 3h4fA1 MET 150 HB3 0.03 -0.17 0.14 -0.04 2.03 1.99 3h4fA1 MET 150 HG2 -0.79 -0.14 0.01 -0.04 2.63 1.67 3h4fA1 MET 150 HG3 -0.65 -0.00 -0.11 -0.04 2.56 1.76 3h4fA1 MET 150 HE3 -1.01 0.00 -0.12 -0.04 2.10 0.93 3h4fA1 ASN 151 H 0.13 0.64 0.23 -0.55 8.53 8.98 3h4fA1 ASN 151 HA 0.12 0.06 0.75 -0.75 4.76 4.93 3h4fA1 ASN 151 HB2 -0.04 0.12 0.25 -0.04 2.88 3.17 3h4fA1 ASN 151 HB3 0.06 0.04 -0.03 -0.04 2.79 2.83 3h4fA1 ASN 151 HD21 -0.09 -0.02 -0.03 -0.04 7.03 6.86 3h4fA1 ASN 151 HD22 -0.02 0.09 -0.17 -0.04 7.74 7.59 3h4fA1 GLY 152 H -0.87 0.60 0.27 -0.55 8.43 7.88 3h4fA1 GLY 152 HA2 -0.14 0.11 0.44 -0.51 4.01 3.91 3h4fA1 GLY 152 HA3 -0.83 0.12 0.39 -0.51 4.01 3.18 3h4fA1 ALA 153 H -0.44 0.42 0.08 -0.55 8.40 7.90 3h4fA1 ALA 153 HA -0.19 0.08 0.59 -0.75 4.34 4.07 3h4fA1 ALA 153 HB3 -0.32 0.00 -0.14 -0.04 1.41 0.92 3h4fA1 ILE 154 H 0.10 0.66 0.33 -0.55 8.25 8.79 3h4fA1 ILE 154 HA -0.02 0.12 0.86 -0.75 4.18 4.38 3h4fA1 ILE 154 HB 0.04 0.14 0.07 -0.04 1.89 2.10 3h4fA1 ILE 154 HG12 0.25 -0.02 -0.07 -0.04 1.49 1.61 3h4fA1 ILE 154 HG13 0.20 0.00 -0.40 -0.04 1.21 0.97 3h4fA1 ILE 154 HG23 0.29 -0.02 -0.17 -0.04 0.93 0.98 3h4fA1 ILE 154 HD13 0.09 -0.00 -0.20 -0.04 0.88 0.72 3h4fA1 MET 155 H -0.04 0.79 0.34 -0.55 8.47 9.02 3h4fA1 MET 155 HA 0.05 0.21 1.02 -0.75 4.52 5.05 3h4fA1 MET 155 HB2 -0.06 -0.03 -0.09 -0.04 2.15 1.92 3h4fA1 MET 155 HB3 -0.10 -0.01 0.06 -0.04 2.03 1.94 3h4fA1 MET 155 HG2 0.05 -0.01 -0.36 -0.04 2.63 2.27 3h4fA1 MET 155 HG3 0.15 0.02 -0.22 -0.04 2.56 2.46 3h4fA1 MET 155 HE3 -0.08 0.00 -0.14 -0.04 2.10 1.84 3h4fA1 VAL 156 H 0.16 0.94 0.23 -0.55 8.24 9.02 3h4fA1 VAL 156 HA 0.02 0.21 0.73 -0.75 4.13 4.33 3h4fA1 VAL 156 HB 0.25 0.01 0.25 -0.04 2.12 2.58 3h4fA1 VAL 156 HG13 0.05 -0.01 -0.44 -0.04 0.97 0.53 3h4fA1 VAL 156 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.69 3h4fA1 LEU 157 H -0.13 0.76 0.24 -0.55 8.37 8.69 3h4fA1 LEU 157 HA 0.08 0.04 0.47 -0.75 4.35 4.18 3h4fA1 LEU 157 HB2 -0.51 0.06 0.07 -0.04 1.64 1.22 3h4fA1 LEU 157 HB3 -0.08 0.17 0.04 -0.04 1.64 1.74 3h4fA1 LEU 157 HG -0.05 -0.08 -0.14 -0.04 1.64 1.32 3h4fA1 LEU 157 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 3h4fA1 LEU 157 HD23 -0.11 -0.03 -0.04 -0.04 0.89 0.67 3h4fA1 PRO 158 HA 0.10 0.04 0.63 -0.51 4.44 4.70 3h4fA1 PRO 158 HB2 0.06 0.12 -0.06 -0.04 2.28 2.35 3h4fA1 PRO 158 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 3h4fA1 PRO 158 HG2 -0.13 0.15 -0.06 -0.04 2.03 1.94 3h4fA1 PRO 158 HG3 0.05 0.01 0.03 -0.04 2.03 2.07 3h4fA1 PRO 158 HD2 -0.26 0.05 0.02 -0.04 3.68 3.44 3h4fA1 PRO 158 HD3 -0.13 0.12 0.15 -0.04 3.65 3.75 3h4fA1 ARG 159 H 0.08 0.17 0.19 -0.55 8.46 8.36 3h4fA1 ARG 159 HA 0.09 0.09 0.45 -0.75 4.34 4.21 3h4fA1 ARG 159 HB2 0.03 -0.04 0.08 -0.04 1.90 1.93 3h4fA1 ARG 159 HB3 -0.01 0.05 0.05 -0.04 1.80 1.84 3h4fA1 ARG 159 HG2 0.06 -0.08 0.17 -0.04 1.67 1.78 3h4fA1 ARG 159 HG3 0.02 0.00 0.05 -0.04 1.67 1.71 3h4fA1 ARG 159 HD2 -0.01 -0.09 0.02 -0.04 3.22 3.10 3h4fA1 ARG 159 HD3 0.04 0.36 -0.01 -0.04 3.22 3.56 3h4fA1 GLU 160 H 0.07 0.05 -0.34 -0.55 8.60 7.83 3h4fA1 GLU 160 HA 0.03 0.13 0.70 -0.75 4.29 4.40 3h4fA1 GLU 160 HB2 0.10 0.00 0.11 -0.04 2.09 2.26 3h4fA1 GLU 160 HB3 0.04 -0.05 -0.01 -0.04 1.99 1.94 3h4fA1 GLU 160 HG2 0.44 0.17 -0.20 -0.04 2.34 2.71 3h4fA1 GLU 160 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.28 3h4fA1 GLY 161 H 0.06 0.51 -0.47 -0.55 8.43 7.99 3h4fA1 GLY 161 HA2 -0.05 0.18 0.20 -0.51 4.01 3.83 3h4fA1 GLY 161 HA3 -0.12 -0.03 0.20 -0.51 4.01 3.55 3h4fA1 LEU 162 H -0.25 0.11 0.15 -0.55 8.37 7.84 3h4fA1 LEU 162 HA -0.32 0.09 0.49 -0.75 4.35 3.85 3h4fA1 LEU 162 HB2 -0.20 0.21 0.15 -0.04 1.64 1.75 3h4fA1 LEU 162 HB3 -0.30 0.03 0.03 -0.04 1.64 1.36 3h4fA1 LEU 162 HG -0.32 -0.04 0.03 -0.04 1.64 1.27 3h4fA1 LEU 162 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.75 3h4fA1 LEU 162 HD23 -1.64 0.01 -0.06 -0.04 0.89 -0.84 3h4fA1 HIS 163 H 0.04 0.24 0.20 -0.55 8.41 8.34 3h4fA1 HIS 163 HA -0.10 0.16 0.74 -0.75 4.63 4.67 3h4fA1 HIS 163 HB2 0.00 0.02 -0.03 -0.04 3.26 3.22 3h4fA1 HIS 163 HB3 -0.03 -0.12 -0.09 -0.04 3.20 2.92 3h4fA1 HIS 163 HD2 -0.05 0.03 -0.23 -0.04 6.97 6.68 3h4fA1 HIS 163 HE1 -0.04 -0.07 -0.06 -0.04 7.75 7.54 3h4fA1 ASP 164 H -0.05 0.52 0.14 -0.55 8.40 8.47 3h4fA1 ASP 164 HA -0.16 0.21 0.77 -0.75 4.63 4.70 3h4fA1 ASP 164 HB2 -0.04 -0.04 0.20 -0.04 2.71 2.78 3h4fA1 ASP 164 HB3 -0.49 0.10 0.06 -0.04 2.70 2.33 3h4fA1 GLY 165 H 0.01 0.18 0.16 -0.55 8.43 8.24 3h4fA1 GLY 165 HA2 0.04 0.16 0.40 -0.51 4.01 4.10 3h4fA1 GLY 165 HA3 0.02 0.07 0.35 -0.51 4.01 3.93 3h4fA1 LYS 166 H 0.01 -0.06 -0.34 -0.55 8.42 7.47 3h4fA1 LYS 166 HA 0.01 0.25 0.78 -0.75 4.32 4.60 3h4fA1 LYS 166 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 3h4fA1 LYS 166 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 3h4fA1 LYS 166 HG2 0.00 0.06 0.01 -0.04 1.46 1.48 3h4fA1 LYS 166 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.26 3h4fA1 LYS 166 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3h4fA1 LYS 166 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3h4fA1 LYS 166 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 3h4fA1 LYS 166 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3h4fA1 GLY 167 H 0.03 0.24 -0.26 -0.55 8.43 7.90 3h4fA1 GLY 167 HA2 -0.03 0.10 0.21 -0.51 4.01 3.78 3h4fA1 GLY 167 HA3 -0.04 0.16 0.58 -0.51 4.01 4.20 3h4fA1 LYS 168 H 0.02 -0.08 -0.15 -0.55 8.42 7.65 3h4fA1 LYS 168 HA 0.05 0.13 0.66 -0.75 4.32 4.40 3h4fA1 LYS 168 HB2 -0.04 -0.06 0.01 -0.04 1.87 1.74 3h4fA1 LYS 168 HB3 -0.02 0.07 0.04 -0.04 1.79 1.84 3h4fA1 LYS 168 HG2 0.00 -0.12 -0.09 -0.04 1.46 1.20 3h4fA1 LYS 168 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 3h4fA1 LYS 168 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 3h4fA1 LYS 168 HD3 0.01 0.06 -0.21 -0.04 1.68 1.49 3h4fA1 LYS 168 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 3h4fA1 LYS 168 HE3 0.00 0.03 -0.06 -0.04 2.99 2.91 3h4fA1 ALA 169 H -0.01 0.09 0.14 -0.55 8.40 8.08 3h4fA1 ALA 169 HA -0.48 0.25 0.42 -0.75 4.34 3.78 3h4fA1 ALA 169 HB3 -0.15 0.00 0.05 -0.04 1.41 1.27 3h4fA1 LEU 170 H -0.36 0.92 0.15 -0.55 8.37 8.53 3h4fA1 LEU 170 HA -0.31 0.11 0.74 -0.75 4.35 4.13 3h4fA1 LEU 170 HB2 -0.36 -0.02 -0.17 -0.04 1.64 1.05 3h4fA1 LEU 170 HB3 -1.15 -0.04 -0.16 -0.04 1.64 0.24 3h4fA1 LEU 170 HG -0.51 0.05 -0.41 -0.04 1.64 0.73 3h4fA1 LEU 170 HD13 -0.87 0.01 -0.29 -0.04 0.93 -0.27 3h4fA1 LEU 170 HD23 -0.97 0.00 -0.09 -0.04 0.89 -0.20 3h4fA1 THR 171 H 0.01 0.24 -0.03 -0.55 8.28 7.96 3h4fA1 THR 171 HA -0.14 0.12 0.85 -0.75 4.39 4.47 3h4fA1 THR 171 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 3h4fA1 THR 171 HG23 -0.13 0.02 -0.07 -0.04 1.22 1.00 3h4fA1 TYR 172 H -0.38 0.14 0.05 -0.55 8.29 7.56 3h4fA1 TYR 172 HA -0.00 0.09 0.80 -0.75 4.56 4.70 3h4fA1 TYR 172 HB2 -0.09 0.16 0.07 -0.04 3.06 3.17 3h4fA1 TYR 172 HB3 -0.11 -0.07 -0.14 -0.04 2.98 2.62 3h4fA1 TYR 172 HD2 0.10 -0.01 -0.33 -0.04 7.15 6.87 3h4fA1 TYR 172 HE2 0.04 0.03 -0.12 -0.04 6.85 6.75 3h4fA1 ASP 173 H 0.07 0.53 0.42 -0.55 8.40 8.87 3h4fA1 ASP 173 HA 0.03 0.11 0.79 -0.75 4.63 4.81 3h4fA1 ASP 173 HB2 0.04 0.02 0.25 -0.04 2.71 2.98 3h4fA1 ASP 173 HB3 0.03 -0.00 0.11 -0.04 2.70 2.80 3h4fA1 LYS 174 H 0.10 0.37 0.33 -0.55 8.42 8.67 3h4fA1 LYS 174 HA 0.02 0.22 0.88 -0.75 4.32 4.68 3h4fA1 LYS 174 HB2 0.00 -0.07 -0.00 -0.04 1.87 1.76 3h4fA1 LYS 174 HB3 -0.22 0.06 0.01 -0.04 1.79 1.60 3h4fA1 LYS 174 HG2 -0.00 0.10 -0.10 -0.04 1.46 1.41 3h4fA1 LYS 174 HG3 0.03 -0.14 -0.28 -0.04 1.46 1.04 3h4fA1 LYS 174 HD2 0.07 -0.09 -0.06 -0.04 1.69 1.56 3h4fA1 LYS 174 HD3 0.14 0.03 0.00 -0.04 1.68 1.81 3h4fA1 LYS 174 HE2 -0.18 0.00 -0.01 -0.04 2.99 2.76 3h4fA1 LYS 174 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3h4fA1 ILE 175 H -0.16 0.28 0.17 -0.55 8.25 8.00 3h4fA1 ILE 175 HA -0.26 0.22 0.90 -0.75 4.18 4.29 3h4fA1 ILE 175 HB -0.76 -0.05 -0.05 -0.04 1.89 0.99 3h4fA1 ILE 175 HG12 -0.11 0.02 -0.35 -0.04 1.49 1.02 3h4fA1 ILE 175 HG13 -0.22 0.08 0.00 -0.04 1.21 1.03 3h4fA1 ILE 175 HG23 0.10 0.00 -0.01 -0.04 0.93 0.98 3h4fA1 ILE 175 HD13 -0.22 -0.02 -0.14 -0.04 0.88 0.47 3h4fA1 TYR 176 H 0.03 0.55 0.34 -0.55 8.29 8.66 3h4fA1 TYR 176 HA -0.07 0.42 0.97 -0.75 4.56 5.12 3h4fA1 TYR 176 HB2 -0.03 -0.07 0.08 -0.04 3.06 3.00 3h4fA1 TYR 176 HB3 -0.18 0.02 0.00 -0.04 2.98 2.78 3h4fA1 TYR 176 HD2 -0.10 0.03 -0.10 -0.04 7.15 6.95 3h4fA1 TYR 176 HE2 -0.11 0.11 -0.01 -0.04 6.85 6.80 3h4fA1 TYR 177 H 0.11 0.70 0.25 -0.55 8.29 8.80 3h4fA1 TYR 177 HA -0.05 0.17 0.89 -0.75 4.56 4.81 3h4fA1 TYR 177 HB2 -0.04 -0.03 -0.11 -0.04 3.06 2.85 3h4fA1 TYR 177 HB3 -0.03 0.09 0.04 -0.04 2.98 3.03 3h4fA1 TYR 177 HD2 -0.04 0.03 -0.19 -0.04 7.15 6.91 3h4fA1 TYR 177 HE2 -0.07 0.19 -0.20 -0.04 6.85 6.72 3h4fA1 VAL 178 H -0.14 0.81 0.19 -0.55 8.24 8.55 3h4fA1 VAL 178 HA -0.48 0.15 0.91 -0.75 4.13 3.95 3h4fA1 VAL 178 HB -0.52 -0.01 0.14 -0.04 2.12 1.69 3h4fA1 VAL 178 HG13 -0.93 -0.01 -0.18 -0.04 0.97 -0.20 3h4fA1 VAL 178 HG23 -0.44 0.00 -0.12 -0.04 0.95 0.35 3h4fA1 GLY 179 H -0.67 0.24 0.09 -0.55 8.43 7.55 3h4fA1 GLY 179 HA2 -0.35 0.05 0.85 -0.51 4.01 4.05 3h4fA1 GLY 179 HA3 -0.43 0.07 0.33 -0.51 4.01 3.47 3h4fA1 GLU 180 H -0.10 0.67 0.30 -0.55 8.60 8.92 3h4fA1 GLU 180 HA 0.12 0.30 1.04 -0.75 4.29 5.01 3h4fA1 GLU 180 HB2 0.27 -0.06 -0.11 -0.04 2.09 2.15 3h4fA1 GLU 180 HB3 0.17 0.08 0.13 -0.04 1.99 2.34 3h4fA1 GLU 180 HG2 0.05 -0.03 -0.32 -0.04 2.34 2.00 3h4fA1 GLU 180 HG3 0.18 0.04 -0.21 -0.04 2.34 2.31 3h4fA1 GLN 181 H -0.08 0.68 0.25 -0.55 8.47 8.78 3h4fA1 GLN 181 HA -0.20 0.09 0.95 -0.75 4.36 4.45 3h4fA1 GLN 181 HB2 -0.27 -0.00 -0.21 -0.04 2.15 1.62 3h4fA1 GLN 181 HB3 -0.44 -0.05 -0.03 -0.04 2.02 1.46 3h4fA1 GLN 181 HG2 -1.10 0.01 -0.20 -0.04 2.40 1.06 3h4fA1 GLN 181 HG3 -1.34 0.06 -0.50 -0.04 2.39 0.57 3h4fA1 GLN 181 HE21 -0.15 -0.03 0.04 -0.04 6.97 6.80 3h4fA1 GLN 181 HE22 -0.31 0.51 0.08 -0.04 7.69 7.92 3h4fA1 ASP 182 H -0.15 0.10 0.12 -0.55 8.40 7.93 3h4fA1 ASP 182 HA -0.20 0.28 1.03 -0.75 4.63 4.99 3h4fA1 ASP 182 HB2 -0.23 0.06 0.00 -0.04 2.71 2.50 3h4fA1 ASP 182 HB3 -0.08 -0.00 0.08 -0.04 2.70 2.66 3h4fA1 PHE 183 H -0.10 0.61 0.28 -0.55 8.34 8.57 3h4fA1 PHE 183 HA 0.02 0.32 0.84 -0.75 4.62 5.05 3h4fA1 PHE 183 HB2 -0.11 -0.02 0.03 -0.04 3.15 3.01 3h4fA1 PHE 183 HB3 -0.10 -0.04 -0.10 -0.04 3.06 2.77 3h4fA1 PHE 183 HD2 -0.08 0.05 -0.06 -0.04 7.28 7.15 3h4fA1 PHE 183 HE2 -0.08 0.03 -0.26 -0.04 7.38 7.03 3h4fA1 PHE 183 HZ -0.07 0.03 -0.15 -0.04 7.32 7.08 3h4fA1 TYR 184 H 0.39 0.31 -0.02 -0.55 8.29 8.42 3h4fA1 TYR 184 HA 0.15 0.03 0.83 -0.75 4.56 4.81 3h4fA1 TYR 184 HB2 0.11 0.01 0.10 -0.04 3.06 3.24 3h4fA1 TYR 184 HB3 0.09 0.01 -0.11 -0.04 2.98 2.93 3h4fA1 TYR 184 HD2 0.08 0.13 -0.31 -0.04 7.15 7.00 3h4fA1 TYR 184 HE2 0.02 0.00 -0.36 -0.04 6.85 6.47 3h4fA1 VAL 185 H 0.20 0.12 0.02 -0.55 8.24 8.03 3h4fA1 VAL 185 HA 0.17 0.21 0.80 -0.75 4.13 4.54 3h4fA1 VAL 185 HB 0.01 -0.04 0.06 -0.04 2.12 2.10 3h4fA1 VAL 185 HG13 0.09 0.04 0.03 -0.04 0.97 1.08 3h4fA1 VAL 185 HG23 -0.22 -0.02 -0.15 -0.04 0.95 0.51 3h4fA1 PRO 186 HA 0.17 0.08 0.50 -0.51 4.44 4.68 3h4fA1 PRO 186 HB2 0.29 -0.06 -0.05 -0.04 2.28 2.43 3h4fA1 PRO 186 HB3 0.17 0.04 0.03 -0.04 2.02 2.22 3h4fA1 PRO 186 HG2 0.20 -0.02 -0.01 -0.04 2.03 2.16 3h4fA1 PRO 186 HG3 0.12 0.09 -0.29 -0.04 2.03 1.92 3h4fA1 PRO 186 HD2 0.30 0.10 0.21 -0.04 3.68 4.25 3h4fA1 PRO 186 HD3 0.19 0.30 0.33 -0.04 3.65 4.43 3h4fA1 ARG 187 H 0.08 0.21 0.20 -0.55 8.46 8.39 3h4fA1 ARG 187 HA -0.01 0.19 0.80 -0.75 4.34 4.58 3h4fA1 ARG 187 HB2 -0.06 -0.02 0.00 -0.04 1.90 1.78 3h4fA1 ARG 187 HB3 -0.14 -0.06 -0.17 -0.04 1.80 1.39 3h4fA1 ARG 187 HG2 -0.69 -0.04 -0.44 -0.04 1.67 0.45 3h4fA1 ARG 187 HG3 -0.12 0.09 -0.35 -0.04 1.67 1.25 3h4fA1 ARG 187 HD2 -0.32 -0.02 -0.07 -0.04 3.22 2.77 3h4fA1 ARG 187 HD3 -0.81 0.01 -0.07 -0.04 3.22 2.31 3h4fA1 ASP 188 H -0.04 0.65 0.19 -0.55 8.40 8.65 3h4fA1 ASP 188 HA -0.00 0.17 0.76 -0.75 4.63 4.80 3h4fA1 ASP 188 HB2 -0.02 -0.07 0.20 -0.04 2.71 2.78 3h4fA1 ASP 188 HB3 -0.02 0.09 0.11 -0.04 2.70 2.84 3h4fA1 GLU 189 H -0.01 0.16 0.15 -0.55 8.60 8.35 3h4fA1 GLU 189 HA -0.02 0.18 0.35 -0.75 4.29 4.04 3h4fA1 GLU 189 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 3h4fA1 GLU 189 HB3 -0.01 0.02 0.12 -0.04 1.99 2.09 3h4fA1 GLU 189 HG2 -0.01 -0.06 0.10 -0.04 2.34 2.32 3h4fA1 GLU 189 HG3 -0.01 0.03 -0.17 -0.04 2.34 2.15 3h4fA1 ASN 190 H -0.03 -0.02 -0.33 -0.55 8.53 7.61 3h4fA1 ASN 190 HA -0.03 0.22 0.77 -0.75 4.76 4.96 3h4fA1 ASN 190 HB2 -0.03 -0.07 0.01 -0.04 2.88 2.74 3h4fA1 ASN 190 HB3 -0.03 0.06 0.10 -0.04 2.79 2.87 3h4fA1 ASN 190 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 3h4fA1 ASN 190 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.67 3h4fA1 GLY 191 H -0.06 0.52 -0.35 -0.55 8.43 8.00 3h4fA1 GLY 191 HA2 -0.13 0.08 0.22 -0.51 4.01 3.67 3h4fA1 GLY 191 HA3 -0.10 0.13 0.52 -0.51 4.01 4.04 3h4fA1 LYS 192 H -0.08 -0.09 -0.22 -0.55 8.42 7.47 3h4fA1 LYS 192 HA -0.14 0.19 0.77 -0.75 4.32 4.39 3h4fA1 LYS 192 HB2 -0.04 -0.15 0.03 -0.04 1.87 1.67 3h4fA1 LYS 192 HB3 -0.02 0.14 -0.07 -0.04 1.79 1.80 3h4fA1 LYS 192 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.37 3h4fA1 LYS 192 HG3 -0.03 0.07 -0.02 -0.04 1.46 1.43 3h4fA1 LYS 192 HD2 -0.06 0.05 -0.42 -0.04 1.69 1.22 3h4fA1 LYS 192 HD3 -0.03 -0.11 -0.12 -0.04 1.68 1.38 3h4fA1 LYS 192 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.92 3h4fA1 LYS 192 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.86 3h4fA1 TYR 193 H 0.00 0.13 0.15 -0.55 8.29 8.02 3h4fA1 TYR 193 HA 0.04 0.23 0.54 -0.75 4.56 4.61 3h4fA1 TYR 193 HB2 0.02 -0.09 0.12 -0.04 3.06 3.07 3h4fA1 TYR 193 HB3 0.04 0.12 0.05 -0.04 2.98 3.15 3h4fA1 TYR 193 HD2 0.07 0.07 -0.09 -0.04 7.15 7.15 3h4fA1 TYR 193 HE2 0.06 0.02 -0.00 -0.04 6.85 6.88 3h4fA1 LYS 194 H 0.15 0.55 0.21 -0.55 8.42 8.77 3h4fA1 LYS 194 HA -0.06 0.04 0.55 -0.75 4.32 4.08 3h4fA1 LYS 194 HB2 0.00 0.01 -0.07 -0.04 1.87 1.78 3h4fA1 LYS 194 HB3 -0.36 0.03 0.02 -0.04 1.79 1.44 3h4fA1 LYS 194 HG2 -0.04 -0.05 -0.09 -0.04 1.46 1.24 3h4fA1 LYS 194 HG3 0.03 -0.01 -0.26 -0.04 1.46 1.17 3h4fA1 LYS 194 HD2 0.05 0.06 -0.40 -0.04 1.69 1.35 3h4fA1 LYS 194 HD3 0.15 -0.01 -0.21 -0.04 1.68 1.58 3h4fA1 LYS 194 HE2 -0.11 0.05 -0.05 -0.04 2.99 2.83 3h4fA1 LYS 194 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.83 3h4fA1 LYS 195 H -0.22 0.14 0.18 -0.55 8.42 7.97 3h4fA1 LYS 195 HA -0.00 0.20 0.79 -0.75 4.32 4.56 3h4fA1 LYS 195 HB2 -0.07 -0.04 0.04 -0.04 1.87 1.76 3h4fA1 LYS 195 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.76 3h4fA1 LYS 195 HG2 -0.01 0.02 0.03 -0.04 1.46 1.45 3h4fA1 LYS 195 HG3 -0.02 0.04 -0.27 -0.04 1.46 1.18 3h4fA1 LYS 195 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.54 3h4fA1 LYS 195 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 3h4fA1 LYS 195 HE2 -0.02 0.10 0.01 -0.04 2.99 3.04 3h4fA1 LYS 195 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 3h4fA1 TYR 196 H 0.25 0.28 0.10 -0.55 8.29 8.36 3h4fA1 TYR 196 HA 0.07 0.14 0.79 -0.75 4.56 4.81 3h4fA1 TYR 196 HB2 0.14 0.05 -0.11 -0.04 3.06 3.10 3h4fA1 TYR 196 HB3 0.04 -0.11 -0.02 -0.04 2.98 2.85 3h4fA1 TYR 196 HD2 0.09 -0.01 -0.20 -0.04 7.15 6.99 3h4fA1 TYR 196 HE2 0.06 0.06 -0.10 -0.04 6.85 6.83 3h4fA1 GLU 197 H 0.17 0.09 0.13 -0.55 8.60 8.44 3h4fA1 GLU 197 HA 0.14 0.14 0.49 -0.75 4.29 4.31 3h4fA1 GLU 197 HB2 0.07 -0.08 0.16 -0.04 2.09 2.20 3h4fA1 GLU 197 HB3 0.07 0.05 0.02 -0.04 1.99 2.09 3h4fA1 GLU 197 HG2 0.05 0.05 0.00 -0.04 2.34 2.41 3h4fA1 GLU 197 HG3 0.06 -0.03 0.03 -0.04 2.34 2.36 3h4fA1 ALA 198 H 0.02 0.01 0.07 -0.55 8.40 7.96 3h4fA1 ALA 198 HA -0.08 0.33 0.82 -0.75 4.34 4.65 3h4fA1 ALA 198 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 3h4fA1 PRO 199 HA -0.29 0.11 0.43 -0.51 4.44 4.19 3h4fA1 PRO 199 HB2 0.14 -0.02 0.05 -0.04 2.28 2.41 3h4fA1 PRO 199 HB3 0.01 0.16 0.04 -0.04 2.02 2.19 3h4fA1 PRO 199 HG2 0.03 0.02 0.06 -0.04 2.03 2.11 3h4fA1 PRO 199 HG3 0.06 0.12 0.02 -0.04 2.03 2.18 3h4fA1 PRO 199 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 3h4fA1 PRO 199 HD3 -0.06 0.23 0.17 -0.04 3.65 3.96 3h4fA1 GLY 200 H 0.06 0.16 -0.14 -0.55 8.43 7.97 3h4fA1 GLY 200 HA2 0.04 0.09 0.31 -0.51 4.01 3.94 3h4fA1 GLY 200 HA3 0.01 0.09 0.25 -0.51 4.01 3.85 3h4fA1 ASP 201 H -0.04 0.18 -0.41 -0.55 8.40 7.58 3h4fA1 ASP 201 HA -0.02 0.09 0.51 -0.75 4.63 4.45 3h4fA1 ASP 201 HB2 0.09 0.12 0.08 -0.04 2.71 2.96 3h4fA1 ASP 201 HB3 0.18 0.03 0.07 -0.04 2.70 2.94 3h4fA1 ALA 202 H -0.21 0.46 -0.20 -0.55 8.40 7.90 3h4fA1 ALA 202 HA -1.27 0.09 0.57 -0.75 4.34 2.98 3h4fA1 ALA 202 HB3 -0.49 0.05 0.06 -0.04 1.41 0.99 3h4fA1 TYR 203 H -0.15 0.29 -0.41 -0.55 8.29 7.47 3h4fA1 TYR 203 HA -0.72 0.06 0.23 -0.75 4.56 3.38 3h4fA1 TYR 203 HB2 -0.90 0.02 0.13 -0.04 3.06 2.27 3h4fA1 TYR 203 HB3 -0.45 0.03 0.14 -0.04 2.98 2.66 3h4fA1 TYR 203 HD2 -2.04 -0.00 -0.11 -0.04 7.15 4.96 3h4fA1 TYR 203 HE2 -0.27 -0.01 -0.02 -0.04 6.85 6.52 3h4fA1 GLU 204 H -0.07 0.20 -0.08 -0.55 8.60 8.10 3h4fA1 GLU 204 HA -0.13 0.07 0.37 -0.75 4.29 3.85 3h4fA1 GLU 204 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 3h4fA1 GLU 204 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 3h4fA1 GLU 204 HG2 -0.02 0.01 -0.12 -0.04 2.34 2.17 3h4fA1 GLU 204 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 3h4fA1 ASP 205 H -0.09 0.15 -0.14 -0.55 8.40 7.77 3h4fA1 ASP 205 HA -0.00 0.04 0.43 -0.75 4.63 4.34 3h4fA1 ASP 205 HB2 -0.01 0.11 0.09 -0.04 2.71 2.87 3h4fA1 ASP 205 HB3 0.12 -0.01 0.01 -0.04 2.70 2.78 3h4fA1 THR 206 H -0.17 0.49 -0.23 -0.55 8.28 7.83 3h4fA1 THR 206 HA 0.05 0.09 0.47 -0.75 4.39 4.24 3h4fA1 THR 206 HB -0.12 0.02 0.08 -0.04 4.32 4.26 3h4fA1 THR 206 HG23 0.22 0.05 -0.04 -0.04 1.22 1.42 3h4fA1 VAL 207 H -0.37 0.62 0.04 -0.55 8.24 7.97 3h4fA1 VAL 207 HA -0.20 -0.01 0.44 -0.75 4.13 3.60 3h4fA1 VAL 207 HB -0.34 0.10 0.16 -0.04 2.12 2.00 3h4fA1 VAL 207 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 3h4fA1 VAL 207 HG23 -0.81 0.01 0.04 -0.04 0.95 0.15 3h4fA1 LYS 208 H -0.09 0.45 -0.21 -0.55 8.42 8.01 3h4fA1 LYS 208 HA -0.04 0.00 0.45 -0.75 4.32 3.98 3h4fA1 LYS 208 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.88 3h4fA1 LYS 208 HB3 -0.01 0.15 0.13 -0.04 1.79 2.02 3h4fA1 LYS 208 HG2 0.01 0.03 -0.26 -0.04 1.46 1.20 3h4fA1 LYS 208 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 3h4fA1 LYS 208 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 3h4fA1 LYS 208 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 3h4fA1 LYS 208 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 3h4fA1 LYS 208 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3h4fA1 VAL 209 H 0.02 0.39 -0.19 -0.55 8.24 7.91 3h4fA1 VAL 209 HA 0.08 0.02 0.48 -0.75 4.13 3.96 3h4fA1 VAL 209 HB 0.18 0.14 -0.00 -0.04 2.12 2.40 3h4fA1 VAL 209 HG13 0.25 -0.02 -0.13 -0.04 0.97 1.03 3h4fA1 VAL 209 HG23 0.11 0.07 -0.08 -0.04 0.95 1.01 3h4fA1 MET 210 H -0.06 0.68 -0.01 -0.55 8.47 8.53 3h4fA1 MET 210 HA -0.69 -0.01 0.37 -0.75 4.52 3.44 3h4fA1 MET 210 HB2 -0.19 0.08 0.14 -0.04 2.15 2.14 3h4fA1 MET 210 HB3 -0.32 -0.06 -0.04 -0.04 2.03 1.56 3h4fA1 MET 210 HG2 -0.66 -0.03 -0.06 -0.04 2.63 1.83 3h4fA1 MET 210 HG3 -0.20 0.13 -0.02 -0.04 2.56 2.42 3h4fA1 MET 210 HE3 -0.04 -0.03 -0.23 -0.04 2.10 1.77 3h4fA1 ARG 211 H -0.06 0.51 -0.31 -0.55 8.46 8.05 3h4fA1 ARG 211 HA -0.04 0.01 0.39 -0.75 4.34 3.94 3h4fA1 ARG 211 HB2 -0.03 0.18 0.11 -0.04 1.90 2.13 3h4fA1 ARG 211 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 3h4fA1 ARG 211 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.55 3h4fA1 ARG 211 HG3 -0.06 0.15 0.02 -0.04 1.67 1.74 3h4fA1 ARG 211 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.07 3h4fA1 ARG 211 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3h4fA1 THR 212 H 0.03 0.41 -0.34 -0.55 8.28 7.83 3h4fA1 THR 212 HA 0.03 0.04 0.58 -0.75 4.39 4.29 3h4fA1 THR 212 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 3h4fA1 THR 212 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 3h4fA1 LEU 213 H 0.04 0.42 -0.44 -0.55 8.37 7.85 3h4fA1 LEU 213 HA 0.10 0.07 0.25 -0.75 4.35 4.02 3h4fA1 LEU 213 HB2 0.05 0.14 -0.02 -0.04 1.64 1.77 3h4fA1 LEU 213 HB3 0.06 -0.09 0.18 -0.04 1.64 1.75 3h4fA1 LEU 213 HG 0.02 0.13 -0.30 -0.04 1.64 1.46 3h4fA1 LEU 213 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 3h4fA1 LEU 213 HD23 -0.00 0.04 0.03 -0.04 0.89 0.91 3h4fA1 THR 214 H 0.21 0.16 -0.47 -0.55 8.28 7.64 3h4fA1 THR 214 HA 0.08 0.16 0.84 -0.75 4.39 4.71 3h4fA1 THR 214 HB 0.08 -0.06 0.01 -0.04 4.32 4.32 3h4fA1 THR 214 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 3h4fA1 PRO 215 HA -0.73 0.08 0.56 -0.51 4.44 3.84 3h4fA1 PRO 215 HB2 -0.27 0.08 -0.03 -0.04 2.28 2.01 3h4fA1 PRO 215 HB3 -0.79 -0.03 0.04 -0.04 2.02 1.20 3h4fA1 PRO 215 HG2 -0.11 -0.02 -0.03 -0.04 2.03 1.82 3h4fA1 PRO 215 HG3 -0.11 -0.01 -0.00 -0.04 2.03 1.86 3h4fA1 PRO 215 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 3h4fA1 PRO 215 HD3 0.07 0.21 -0.06 -0.04 3.65 3.84 3h4fA1 THR 216 H -0.12 0.32 0.40 -0.55 8.28 8.34 3h4fA1 THR 216 HA -0.01 0.13 0.66 -0.75 4.39 4.41 3h4fA1 THR 216 HB 0.17 -0.00 0.08 -0.04 4.32 4.53 3h4fA1 THR 216 HG23 0.23 0.09 0.06 -0.04 1.22 1.55 3h4fA1 HIS 217 H -0.01 0.31 0.10 -0.55 8.41 8.27 3h4fA1 HIS 217 HA -0.07 0.27 0.86 -0.75 4.63 4.94 3h4fA1 HIS 217 HB2 0.08 -0.12 0.00 -0.04 3.26 3.18 3h4fA1 HIS 217 HB3 0.01 0.08 -0.06 -0.04 3.20 3.18 3h4fA1 HIS 217 HD2 -0.10 0.04 -0.06 -0.04 6.97 6.81 3h4fA1 HIS 217 HE1 -1.15 -0.01 -0.09 -0.04 7.75 6.46 3h4fA1 VAL 218 H -0.07 0.64 0.08 -0.55 8.24 8.34 3h4fA1 VAL 218 HA -0.12 0.26 0.84 -0.75 4.13 4.36 3h4fA1 VAL 218 HB -0.16 -0.04 0.05 -0.04 2.12 1.93 3h4fA1 VAL 218 HG13 -0.12 -0.02 -0.18 -0.04 0.97 0.60 3h4fA1 VAL 218 HG23 -0.10 -0.01 -0.17 -0.04 0.95 0.62 3h4fA1 VAL 219 H -0.14 0.62 0.16 -0.55 8.24 8.33 3h4fA1 VAL 219 HA -0.30 0.28 0.80 -0.75 4.13 4.16 3h4fA1 VAL 219 HB -0.04 0.14 -0.31 -0.04 2.12 1.87 3h4fA1 VAL 219 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 3h4fA1 VAL 219 HG23 0.08 0.02 -0.35 -0.04 0.95 0.65 3h4fA1 PHE 220 H -0.20 0.28 0.16 -0.55 8.34 8.03 3h4fA1 PHE 220 HA -0.15 0.31 0.97 -0.75 4.62 5.00 3h4fA1 PHE 220 HB2 -0.10 -0.00 0.07 -0.04 3.15 3.08 3h4fA1 PHE 220 HB3 -0.14 0.02 -0.00 -0.04 3.06 2.90 3h4fA1 PHE 220 HD2 -0.08 0.09 -0.29 -0.04 7.28 6.96 3h4fA1 PHE 220 HE2 0.05 0.08 -0.23 -0.04 7.38 7.23 3h4fA1 PHE 220 HZ -0.03 -0.14 -0.31 -0.04 7.32 6.80 3h4fA1 ASN 221 H -0.05 0.41 0.25 -0.55 8.53 8.60 3h4fA1 ASN 221 HA -0.07 0.15 0.55 -0.75 4.76 4.63 3h4fA1 ASN 221 HB2 -0.07 -0.15 -0.25 -0.04 2.88 2.37 3h4fA1 ASN 221 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 3h4fA1 ASN 221 HD21 -0.01 0.36 0.00 -0.04 7.03 7.35 3h4fA1 ASN 221 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.70 3h4fA1 GLY 222 H 0.01 -0.03 -0.47 -0.55 8.43 7.38 3h4fA1 GLY 222 HA2 0.14 -0.09 0.17 -0.51 4.01 3.72 3h4fA1 GLY 222 HA3 0.06 0.16 0.27 -0.51 4.01 3.99 3h4fA1 ALA 223 H 0.02 0.39 -0.31 -0.55 8.40 7.96 3h4fA1 ALA 223 HA 0.00 0.08 0.70 -0.75 4.34 4.37 3h4fA1 ALA 223 HB3 -0.03 0.04 -0.09 -0.04 1.41 1.30 3h4fA1 VAL 224 H -0.02 0.70 0.31 -0.55 8.24 8.69 3h4fA1 VAL 224 HA -0.07 0.08 0.75 -0.75 4.13 4.14 3h4fA1 VAL 224 HB -0.01 -0.12 0.26 -0.04 2.12 2.21 3h4fA1 VAL 224 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 3h4fA1 VAL 224 HG23 0.03 0.04 0.14 -0.04 0.95 1.12 3h4fA1 GLY 225 H -0.08 0.24 0.33 -0.55 8.43 8.38 3h4fA1 GLY 225 HA2 -0.07 0.00 0.36 -0.51 4.01 3.79 3h4fA1 GLY 225 HA3 -0.03 0.05 0.32 -0.51 4.01 3.83 3h4fA1 ALA 226 H -0.03 0.47 -0.30 -0.55 8.40 7.99 3h4fA1 ALA 226 HA -0.02 0.02 0.30 -0.75 4.34 3.90 3h4fA1 ALA 226 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 3h4fA1 LEU 227 H -0.04 0.03 -0.29 -0.55 8.37 7.53 3h4fA1 LEU 227 HA -0.10 0.47 0.91 -0.75 4.35 4.88 3h4fA1 LEU 227 HB2 -0.03 -0.10 0.16 -0.04 1.64 1.63 3h4fA1 LEU 227 HB3 -0.21 -0.02 0.28 -0.04 1.64 1.65 3h4fA1 LEU 227 HG -0.05 0.00 -0.25 -0.04 1.64 1.30 3h4fA1 LEU 227 HD13 -0.21 -0.03 -0.02 -0.04 0.93 0.63 3h4fA1 LEU 227 HD23 -0.18 0.08 -0.02 -0.04 0.89 0.73 3h4fA1 THR 228 H -0.06 0.55 -0.27 -0.55 8.28 7.95 3h4fA1 THR 228 HA -0.07 0.12 0.80 -0.75 4.39 4.49 3h4fA1 THR 228 HB -0.25 -0.10 0.10 -0.04 4.32 4.03 3h4fA1 THR 228 HG23 -0.40 -0.03 -0.23 -0.04 1.22 0.52 3h4fA1 GLY 229 H 0.27 0.13 0.11 -0.55 8.43 8.39 3h4fA1 GLY 229 HA2 0.10 0.04 0.34 -0.51 4.01 3.99 3h4fA1 GLY 229 HA3 0.06 0.05 0.40 -0.51 4.01 4.02 3h4fA1 ASP 230 H 0.03 0.16 0.22 -0.55 8.40 8.27 3h4fA1 ASP 230 HA 0.04 0.11 0.61 -0.75 4.63 4.63 3h4fA1 ASP 230 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 3h4fA1 ASP 230 HB3 0.03 0.03 0.17 -0.04 2.70 2.89 3h4fA1 LYS 231 H 0.02 0.46 -0.38 -0.55 8.42 7.96 3h4fA1 LYS 231 HA 0.03 0.19 0.80 -0.75 4.32 4.58 3h4fA1 LYS 231 HB2 -0.01 0.09 0.06 -0.04 1.87 1.97 3h4fA1 LYS 231 HB3 -0.01 0.06 0.27 -0.04 1.79 2.07 3h4fA1 LYS 231 HG2 0.05 -0.00 0.01 -0.04 1.46 1.47 3h4fA1 LYS 231 HG3 0.02 -0.18 -0.21 -0.04 1.46 1.05 3h4fA1 LYS 231 HD2 0.00 0.20 0.13 -0.04 1.69 1.99 3h4fA1 LYS 231 HD3 0.03 -0.00 0.09 -0.04 1.68 1.76 3h4fA1 LYS 231 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 3h4fA1 LYS 231 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 3h4fA1 ALA 232 H 0.01 0.18 -0.62 -0.55 8.40 7.43 3h4fA1 ALA 232 HA -0.09 0.19 0.37 -0.75 4.34 4.06 3h4fA1 ALA 232 HB3 0.05 -0.06 -0.13 -0.04 1.41 1.24 3h4fA1 MET 233 H -0.49 0.45 0.33 -0.55 8.47 8.21 3h4fA1 MET 233 HA -0.47 0.11 0.63 -0.75 4.52 4.04 3h4fA1 MET 233 HB2 -1.86 0.02 0.15 -0.04 2.15 0.41 3h4fA1 MET 233 HB3 -1.80 -0.04 0.08 -0.04 2.03 0.23 3h4fA1 MET 233 HG2 -1.45 0.00 0.05 -0.04 2.63 1.20 3h4fA1 MET 233 HG3 -0.76 0.10 0.11 -0.04 2.56 1.96 3h4fA1 MET 233 HE3 -0.69 0.00 -0.01 -0.04 2.10 1.36 3h4fA1 THR 234 H 0.10 0.17 0.16 -0.55 8.28 8.16 3h4fA1 THR 234 HA 0.06 0.27 1.15 -0.75 4.39 5.11 3h4fA1 THR 234 HB 0.07 0.01 0.07 -0.04 4.32 4.43 3h4fA1 THR 234 HG23 0.05 0.03 -0.19 -0.04 1.22 1.07 3h4fA1 ALA 235 H -0.03 0.63 0.36 -0.55 8.40 8.81 3h4fA1 ALA 235 HA 0.00 0.07 0.33 -0.75 4.34 3.99 3h4fA1 ALA 235 HB3 -0.47 0.03 -0.06 -0.04 1.41 0.88 3h4fA1 ALA 236 H -0.05 0.22 0.16 -0.55 8.40 8.19 3h4fA1 ALA 236 HA -0.02 0.12 0.85 -0.75 4.34 4.53 3h4fA1 ALA 236 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 3h4fA1 VAL 237 H 0.03 0.72 0.18 -0.55 8.24 8.63 3h4fA1 VAL 237 HA 0.08 0.03 0.24 -0.75 4.13 3.72 3h4fA1 VAL 237 HB 0.04 -0.13 0.11 -0.04 2.12 2.10 3h4fA1 VAL 237 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 3h4fA1 VAL 237 HG23 0.09 0.07 -0.43 -0.04 0.95 0.63 3h4fA1 GLY 238 H 0.03 0.84 0.28 -0.55 8.43 9.04 3h4fA1 GLY 238 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 3h4fA1 GLY 238 HA3 0.01 0.07 0.57 -0.51 4.01 4.16 3h4fA1 GLU 239 H 0.04 0.53 -0.27 -0.55 8.60 8.35 3h4fA1 GLU 239 HA 0.02 0.08 0.71 -0.75 4.29 4.35 3h4fA1 GLU 239 HB2 0.04 0.14 0.21 -0.04 2.09 2.44 3h4fA1 GLU 239 HB3 0.06 0.00 -0.06 -0.04 1.99 1.95 3h4fA1 GLU 239 HG2 0.03 0.03 0.04 -0.04 2.34 2.39 3h4fA1 GLU 239 HG3 0.02 0.04 -0.03 -0.04 2.34 2.33 3h4fA1 LYS 240 H 0.01 0.14 0.28 -0.55 8.42 8.29 3h4fA1 LYS 240 HA -0.17 0.27 0.97 -0.75 4.32 4.63 3h4fA1 LYS 240 HB2 0.02 -0.07 0.31 -0.04 1.87 2.08 3h4fA1 LYS 240 HB3 -0.30 0.00 0.00 -0.04 1.79 1.45 3h4fA1 LYS 240 HG2 0.10 -0.03 -0.08 -0.04 1.46 1.41 3h4fA1 LYS 240 HG3 0.04 0.05 -0.05 -0.04 1.46 1.45 3h4fA1 LYS 240 HD2 0.34 0.05 0.04 -0.04 1.69 2.08 3h4fA1 LYS 240 HD3 0.14 -0.03 0.01 -0.04 1.68 1.76 3h4fA1 LYS 240 HE2 0.05 0.01 0.06 -0.04 2.99 3.07 3h4fA1 LYS 240 HE3 0.07 -0.10 0.09 -0.04 2.99 3.01 3h4fA1 VAL 241 H -0.26 0.77 0.39 -0.55 8.24 8.59 3h4fA1 VAL 241 HA -0.06 0.24 1.10 -0.75 4.13 4.67 3h4fA1 VAL 241 HB 0.11 -0.02 0.06 -0.04 2.12 2.22 3h4fA1 VAL 241 HG13 0.26 0.00 -0.27 -0.04 0.97 0.92 3h4fA1 VAL 241 HG23 0.22 0.01 -0.22 -0.04 0.95 0.91 3h4fA1 LEU 242 H -0.23 0.62 0.40 -0.55 8.37 8.61 3h4fA1 LEU 242 HA -0.02 0.30 1.12 -0.75 4.35 4.99 3h4fA1 LEU 242 HB2 -0.28 -0.06 0.06 -0.04 1.64 1.32 3h4fA1 LEU 242 HB3 -0.56 -0.01 0.16 -0.04 1.64 1.19 3h4fA1 LEU 242 HG 0.05 0.02 -0.23 -0.04 1.64 1.44 3h4fA1 LEU 242 HD13 0.41 0.01 -0.25 -0.04 0.93 1.06 3h4fA1 LEU 242 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.60 3h4fA1 ILE 243 H 0.10 0.79 0.30 -0.55 8.25 8.90 3h4fA1 ILE 243 HA 0.10 0.24 1.03 -0.75 4.18 4.80 3h4fA1 ILE 243 HB 0.21 -0.09 0.08 -0.04 1.89 2.06 3h4fA1 ILE 243 HG12 0.23 0.04 -0.22 -0.04 1.49 1.50 3h4fA1 ILE 243 HG13 0.09 0.01 -0.31 -0.04 1.21 0.96 3h4fA1 ILE 243 HG23 -0.19 0.01 -0.22 -0.04 0.93 0.49 3h4fA1 ILE 243 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 3h4fA1 VAL 244 H 0.10 0.72 0.28 -0.55 8.24 8.79 3h4fA1 VAL 244 HA 0.18 0.18 0.90 -0.75 4.13 4.63 3h4fA1 VAL 244 HB 0.17 -0.00 0.12 -0.04 2.12 2.37 3h4fA1 VAL 244 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 3h4fA1 VAL 244 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 3h4fA1 HIS 245 H 0.26 0.65 0.33 -0.55 8.41 9.11 3h4fA1 HIS 245 HA 0.09 0.43 0.95 -0.75 4.63 5.33 3h4fA1 HIS 245 HB2 0.27 -0.03 -0.31 -0.04 3.26 3.15 3h4fA1 HIS 245 HB3 0.22 -0.06 -0.05 -0.04 3.20 3.26 3h4fA1 HIS 245 HD2 0.03 0.03 -0.34 -0.04 6.97 6.65 3h4fA1 HIS 245 HE1 -0.30 -0.04 -0.25 -0.04 7.75 7.12 3h4fA1 SER 246 H -0.00 0.45 0.34 -0.55 8.46 8.70 3h4fA1 SER 246 HA 0.14 0.28 1.02 -0.75 4.49 5.18 3h4fA1 SER 246 HB2 0.06 0.03 -0.05 -0.04 3.95 3.95 3h4fA1 SER 246 HB3 0.19 -0.04 -0.22 -0.04 3.93 3.82 3h4fA1 GLN 247 H 0.06 0.70 0.18 -0.55 8.47 8.86 3h4fA1 GLN 247 HA 0.01 0.21 0.63 -0.75 4.36 4.46 3h4fA1 GLN 247 HB2 0.06 -0.04 -0.16 -0.04 2.15 1.98 3h4fA1 GLN 247 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 3h4fA1 GLN 247 HG2 0.07 0.01 0.05 -0.04 2.40 2.49 3h4fA1 GLN 247 HG3 0.02 0.07 -0.15 -0.04 2.39 2.29 3h4fA1 GLN 247 HE21 -0.03 -0.14 -0.02 -0.04 6.97 6.74 3h4fA1 GLN 247 HE22 -0.02 0.04 -0.20 -0.04 7.69 7.46 3h4fA1 ALA 248 H -0.04 0.28 0.14 -0.55 8.40 8.24 3h4fA1 ALA 248 HA -0.02 0.10 0.49 -0.75 4.34 4.15 3h4fA1 ALA 248 HB3 -0.10 0.05 0.08 -0.04 1.41 1.39 3h4fA1 ASN 249 H -0.03 -0.01 -0.10 -0.55 8.53 7.85 3h4fA1 ASN 249 HA -0.03 0.26 0.87 -0.75 4.76 5.10 3h4fA1 ASN 249 HB2 -0.04 -0.00 -0.16 -0.04 2.88 2.64 3h4fA1 ASN 249 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 3h4fA1 ASN 249 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 3h4fA1 ASN 249 HD22 0.11 0.00 -0.11 -0.04 7.74 7.70 3h4fA1 ARG 250 H -0.00 0.10 0.02 -0.55 8.46 8.03 3h4fA1 ARG 250 HA 0.03 0.15 0.93 -0.75 4.34 4.69 3h4fA1 ARG 250 HB2 0.07 0.05 -0.33 -0.04 1.90 1.64 3h4fA1 ARG 250 HB3 0.02 -0.06 -0.03 -0.04 1.80 1.69 3h4fA1 ARG 250 HG2 0.02 0.18 -0.12 -0.04 1.67 1.71 3h4fA1 ARG 250 HG3 0.05 -0.03 0.07 -0.04 1.67 1.72 3h4fA1 ARG 250 HD2 0.13 0.02 -0.06 -0.04 3.22 3.27 3h4fA1 ARG 250 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 3h4fA1 ASP 251 H 0.02 0.12 0.18 -0.55 8.40 8.17 3h4fA1 ASP 251 HA -0.19 0.17 0.45 -0.75 4.63 4.30 3h4fA1 ASP 251 HB2 0.10 -0.02 0.05 -0.04 2.71 2.81 3h4fA1 ASP 251 HB3 -0.12 0.09 0.03 -0.04 2.70 2.66 3h4fA1 THR 252 H -0.37 0.70 0.33 -0.55 8.28 8.39 3h4fA1 THR 252 HA -0.07 0.08 0.37 -0.75 4.39 4.02 3h4fA1 THR 252 HB -0.00 0.11 -0.05 -0.04 4.32 4.34 3h4fA1 THR 252 HG23 -0.11 0.02 -0.16 -0.04 1.22 0.93 3h4fA1 ARG 253 H -0.12 0.04 -0.02 -0.55 8.46 7.81 3h4fA1 ARG 253 HA -0.12 0.40 0.96 -0.75 4.34 4.83 3h4fA1 ARG 253 HB2 0.00 0.10 0.04 -0.04 1.90 2.00 3h4fA1 ARG 253 HB3 0.20 0.04 -0.13 -0.04 1.80 1.87 3h4fA1 ARG 253 HG2 -0.02 -0.11 -0.01 -0.04 1.67 1.49 3h4fA1 ARG 253 HG3 0.01 -0.14 -0.00 -0.04 1.67 1.49 3h4fA1 ARG 253 HD2 0.05 -0.07 -0.32 -0.04 3.22 2.83 3h4fA1 ARG 253 HD3 0.06 0.10 -0.19 -0.04 3.22 3.15 3h4fA1 PRO 254 HA -0.62 0.27 0.48 -0.51 4.44 4.07 3h4fA1 PRO 254 HB2 -1.38 -0.04 -0.13 -0.04 2.28 0.69 3h4fA1 PRO 254 HB3 -0.62 0.05 -0.09 -0.04 2.02 1.31 3h4fA1 PRO 254 HG2 -0.33 0.05 -0.17 -0.04 2.03 1.54 3h4fA1 PRO 254 HG3 -1.11 0.04 -0.14 -0.04 2.03 0.78 3h4fA1 PRO 254 HD2 -0.51 0.08 -0.23 -0.04 3.68 2.98 3h4fA1 PRO 254 HD3 -0.38 0.08 -0.36 -0.04 3.65 2.95 3h4fA1 HIS 255 H -0.63 0.60 0.33 -0.55 8.41 8.17 3h4fA1 HIS 255 HA -0.82 0.16 0.67 -0.75 4.63 3.89 3h4fA1 HIS 255 HB2 -0.24 0.04 -0.10 -0.04 3.26 2.92 3h4fA1 HIS 255 HB3 -0.09 -0.08 0.03 -0.04 3.20 3.02 3h4fA1 HIS 255 HD2 0.03 -0.12 -0.54 -0.04 6.97 6.30 3h4fA1 HIS 255 HE1 -0.06 -0.08 -0.04 -0.04 7.75 7.52 3h4fA1 LEU 256 H -0.42 0.24 -0.06 -0.55 8.37 7.58 3h4fA1 LEU 256 HA 0.19 0.15 0.85 -0.75 4.35 4.80 3h4fA1 LEU 256 HB2 0.25 -0.01 -0.12 -0.04 1.64 1.72 3h4fA1 LEU 256 HB3 -0.12 0.00 -0.12 -0.04 1.64 1.36 3h4fA1 LEU 256 HG 0.05 -0.05 -0.34 -0.04 1.64 1.26 3h4fA1 LEU 256 HD13 0.20 0.03 -0.25 -0.04 0.93 0.87 3h4fA1 LEU 256 HD23 -0.60 -0.00 -0.13 -0.04 0.89 0.11 3h4fA1 ILE 257 H 0.27 0.86 0.29 -0.55 8.25 9.12 3h4fA1 ILE 257 HA 0.31 0.02 0.46 -0.75 4.18 4.22 3h4fA1 ILE 257 HB 0.24 -0.12 0.31 -0.04 1.89 2.27 3h4fA1 ILE 257 HG12 0.19 -0.02 -0.03 -0.04 1.49 1.58 3h4fA1 ILE 257 HG13 0.32 0.11 -0.00 -0.04 1.21 1.60 3h4fA1 ILE 257 HG23 0.12 0.00 -0.05 -0.04 0.93 0.96 3h4fA1 ILE 257 HD13 0.19 -0.03 -0.06 -0.04 0.88 0.94 3h4fA1 GLY 258 H 0.09 0.19 0.23 -0.55 8.43 8.39 3h4fA1 GLY 258 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 3h4fA1 GLY 258 HA3 -0.13 0.18 0.77 -0.51 4.01 4.33 3h4fA1 GLY 259 H 0.02 0.43 -0.36 -0.55 8.43 7.98 3h4fA1 GLY 259 HA2 0.03 0.13 0.75 -0.51 4.01 4.41 3h4fA1 GLY 259 HA3 -0.34 -0.06 0.23 -0.51 4.01 3.33 3h4fA1 HIS 260 H -1.49 0.16 0.15 -0.55 8.41 6.68 3h4fA1 HIS 260 HA -0.15 0.28 0.68 -0.75 4.63 4.68 3h4fA1 HIS 260 HB2 -0.11 -0.12 -0.12 -0.04 3.26 2.87 3h4fA1 HIS 260 HB3 -0.09 0.07 -0.12 -0.04 3.20 3.01 3h4fA1 HIS 260 HD2 -0.00 0.04 -0.18 -0.04 6.97 6.79 3h4fA1 HIS 260 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.62 3h4fA1 GLY 261 H 0.09 0.68 0.05 -0.55 8.43 8.71 3h4fA1 GLY 261 HA2 -0.32 0.16 0.68 -0.51 4.01 4.02 3h4fA1 GLY 261 HA3 -0.89 -0.01 0.21 -0.51 4.01 2.81 3h4fA1 ASP 262 H 0.06 0.31 0.08 -0.55 8.40 8.31 3h4fA1 ASP 262 HA -0.20 -0.08 0.43 -0.75 4.63 4.03 3h4fA1 ASP 262 HB2 0.18 0.18 0.17 -0.04 2.71 3.20 3h4fA1 ASP 262 HB3 -0.30 -0.00 0.01 -0.04 2.70 2.36 3h4fA1 TYR 263 H 0.03 0.42 0.13 -0.55 8.29 8.32 3h4fA1 TYR 263 HA -0.38 0.37 0.79 -0.75 4.56 4.59 3h4fA1 TYR 263 HB2 -0.45 -0.08 0.10 -0.04 3.06 2.58 3h4fA1 TYR 263 HB3 -0.89 0.06 0.03 -0.04 2.98 2.14 3h4fA1 TYR 263 HD2 -0.19 0.01 -0.04 -0.04 7.15 6.89 3h4fA1 TYR 263 HE2 -0.11 -0.04 -0.04 -0.04 6.85 6.61 3h4fA1 VAL 264 H -0.40 0.87 0.16 -0.55 8.24 8.33 3h4fA1 VAL 264 HA -0.31 0.29 1.10 -0.75 4.13 4.45 3h4fA1 VAL 264 HB -0.33 -0.05 0.07 -0.04 2.12 1.77 3h4fA1 VAL 264 HG13 -0.51 -0.02 -0.26 -0.04 0.97 0.14 3h4fA1 VAL 264 HG23 -1.00 0.01 -0.26 -0.04 0.95 -0.34 3h4fA1 TRP 265 H 0.35 0.56 0.16 -0.55 7.97 8.49 3h4fA1 TRP 265 HA 0.03 0.18 0.80 -0.75 4.62 4.88 3h4fA1 TRP 265 HB2 0.09 -0.03 0.20 -0.04 3.23 3.45 3h4fA1 TRP 265 HB3 0.01 -0.04 -0.03 -0.04 3.23 3.13 3h4fA1 TRP 265 HD1 0.15 0.43 -0.04 -0.04 7.22 7.71 3h4fA1 TRP 265 HE1 0.13 0.15 0.02 -0.04 10.20 10.46 3h4fA1 TRP 265 HE3 0.16 0.14 -0.13 -0.04 7.59 7.72 3h4fA1 TRP 265 HZ2 -0.16 0.30 0.02 -0.04 7.44 7.56 3h4fA1 TRP 265 HZ3 0.19 -0.04 -0.23 -0.04 7.13 7.00 3h4fA1 TRP 265 HH2 -0.23 -0.04 -0.14 -0.04 7.19 6.74 3h4fA1 ALA 266 H 0.05 0.31 -0.06 -0.55 8.40 8.16 3h4fA1 ALA 266 HA 0.16 0.04 0.34 -0.75 4.34 4.12 3h4fA1 ALA 266 HB3 0.14 0.05 0.14 -0.04 1.41 1.71 3h4fA1 THR 267 H 0.10 0.05 -0.10 -0.55 8.28 7.79 3h4fA1 THR 267 HA 0.05 0.18 0.60 -0.75 4.39 4.46 3h4fA1 THR 267 HB 0.02 0.05 0.16 -0.04 4.32 4.51 3h4fA1 THR 267 HG23 0.07 -0.00 0.05 -0.04 1.22 1.29 3h4fA1 GLY 268 H 0.09 0.16 -0.52 -0.55 8.43 7.62 3h4fA1 GLY 268 HA2 -0.07 -0.10 0.33 -0.51 4.01 3.66 3h4fA1 GLY 268 HA3 -0.18 0.43 0.56 -0.51 4.01 4.30 3h4fA1 LYS 269 H -0.05 -0.01 -0.32 -0.55 8.42 7.48 3h4fA1 LYS 269 HA -0.48 0.25 1.02 -0.75 4.32 4.36 3h4fA1 LYS 269 HB2 -0.03 -0.08 0.07 -0.04 1.87 1.79 3h4fA1 LYS 269 HB3 -0.08 -0.00 0.03 -0.04 1.79 1.71 3h4fA1 LYS 269 HG2 -0.16 0.15 -0.16 -0.04 1.46 1.26 3h4fA1 LYS 269 HG3 -0.09 -0.03 -0.04 -0.04 1.46 1.26 3h4fA1 LYS 269 HD2 -0.42 -0.02 -0.12 -0.04 1.69 1.09 3h4fA1 LYS 269 HD3 -0.70 0.09 -0.31 -0.04 1.68 0.72 3h4fA1 LYS 269 HE2 -0.23 -0.06 0.00 -0.04 2.99 2.66 3h4fA1 LYS 269 HE3 -1.09 -0.07 -0.07 -0.04 2.99 1.72 3h4fA1 PHE 270 H -0.33 0.49 0.10 -0.55 8.34 8.05 3h4fA1 PHE 270 HA -0.21 0.11 0.21 -0.75 4.62 3.98 3h4fA1 PHE 270 HB2 -0.12 0.01 -0.04 -0.04 3.15 2.96 3h4fA1 PHE 270 HB3 -0.18 0.01 0.03 -0.04 3.06 2.88 3h4fA1 PHE 270 HD2 -1.09 0.05 -0.10 -0.04 7.28 6.09 3h4fA1 PHE 270 HE2 -0.65 0.00 -0.19 -0.04 7.38 6.50 3h4fA1 PHE 270 HZ -0.32 -0.01 -0.16 -0.04 7.32 6.80 3h4fA1 ASN 271 H 0.10 0.11 -0.14 -0.55 8.53 8.06 3h4fA1 ASN 271 HA 0.13 0.14 0.62 -0.75 4.76 4.90 3h4fA1 ASN 271 HB2 0.08 -0.01 0.03 -0.04 2.88 2.94 3h4fA1 ASN 271 HB3 0.07 0.00 0.06 -0.04 2.79 2.89 3h4fA1 ASN 271 HD21 0.06 0.01 0.06 -0.04 7.03 7.12 3h4fA1 ASN 271 HD22 0.06 0.00 0.04 -0.04 7.74 7.81 3h4fA1 THR 272 H 0.15 0.23 -0.41 -0.55 8.28 7.71 3h4fA1 THR 272 HA 0.10 0.12 0.76 -0.75 4.39 4.62 3h4fA1 THR 272 HB 0.13 0.09 0.15 -0.04 4.32 4.65 3h4fA1 THR 272 HG23 0.08 0.01 -0.05 -0.04 1.22 1.22 3h4fA1 PRO 273 HA 0.14 0.13 0.23 -0.51 4.44 4.43 3h4fA1 PRO 273 HB2 0.01 -0.02 0.01 -0.04 2.28 2.25 3h4fA1 PRO 273 HB3 0.04 -0.01 0.10 -0.04 2.02 2.10 3h4fA1 PRO 273 HG2 0.04 -0.02 0.09 -0.04 2.03 2.09 3h4fA1 PRO 273 HG3 0.06 0.09 0.07 -0.04 2.03 2.20 3h4fA1 PRO 273 HD2 0.05 0.02 0.16 -0.04 3.68 3.88 3h4fA1 PRO 273 HD3 0.07 0.22 0.25 -0.04 3.65 4.15 3h4fA1 PRO 274 HA -0.37 0.07 0.56 -0.51 4.44 4.19 3h4fA1 PRO 274 HB2 -0.72 0.02 -0.06 -0.04 2.28 1.48 3h4fA1 PRO 274 HB3 -2.23 -0.02 -0.13 -0.04 2.02 -0.41 3h4fA1 PRO 274 HG2 -0.20 -0.10 0.10 -0.04 2.03 1.79 3h4fA1 PRO 274 HG3 -0.52 0.09 0.08 -0.04 2.03 1.64 3h4fA1 PRO 274 HD2 -0.01 -0.02 0.12 -0.04 3.68 3.73 3h4fA1 PRO 274 HD3 0.17 0.28 0.12 -0.04 3.65 4.18 3h4fA1 ASP 275 H -0.19 0.38 0.44 -0.55 8.40 8.48 3h4fA1 ASP 275 HA -0.10 0.09 0.72 -0.75 4.63 4.59 3h4fA1 ASP 275 HB2 -0.11 -0.05 0.17 -0.04 2.71 2.68 3h4fA1 ASP 275 HB3 -0.06 0.03 0.14 -0.04 2.70 2.77 3h4fA1 VAL 276 H -0.12 0.17 0.21 -0.55 8.24 7.95 3h4fA1 VAL 276 HA -0.31 0.35 0.98 -0.75 4.13 4.39 3h4fA1 VAL 276 HB -0.29 -0.01 0.18 -0.04 2.12 1.96 3h4fA1 VAL 276 HG13 -0.29 0.03 -0.03 -0.04 0.97 0.64 3h4fA1 VAL 276 HG23 -0.11 -0.02 0.02 -0.04 0.95 0.80 3h4fA1 ASP 277 H -0.26 0.36 0.30 -0.55 8.40 8.24 3h4fA1 ASP 277 HA -0.15 -0.02 0.27 -0.75 4.63 3.97 3h4fA1 ASP 277 HB2 -0.09 0.12 -0.08 -0.04 2.71 2.62 3h4fA1 ASP 277 HB3 -0.12 -0.01 0.16 -0.04 2.70 2.68 3h4fA1 GLN 278 H -0.10 0.49 -0.21 -0.55 8.47 8.10 3h4fA1 GLN 278 HA 0.08 0.06 0.28 -0.75 4.36 4.02 3h4fA1 GLN 278 HB2 -0.08 -0.04 -0.05 -0.04 2.15 1.94 3h4fA1 GLN 278 HB3 0.36 -0.02 -0.27 -0.04 2.02 2.04 3h4fA1 GLN 278 HG2 -0.12 0.03 -0.40 -0.04 2.40 1.87 3h4fA1 GLN 278 HG3 -0.10 -0.06 -0.15 -0.04 2.39 2.03 3h4fA1 GLN 278 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 3h4fA1 GLN 278 HE22 -0.06 0.25 -0.07 -0.04 7.69 7.77 3h4fA1 GLU 279 H 0.15 0.12 0.18 -0.55 8.60 8.51 3h4fA1 GLU 279 HA 0.13 0.18 0.84 -0.75 4.29 4.69 3h4fA1 GLU 279 HB2 0.18 0.01 0.10 -0.04 2.09 2.34 3h4fA1 GLU 279 HB3 0.15 0.05 0.14 -0.04 1.99 2.28 3h4fA1 GLU 279 HG2 0.09 -0.04 0.19 -0.04 2.34 2.53 3h4fA1 GLU 279 HG3 0.07 0.04 0.01 -0.04 2.34 2.43 3h4fA1 THR 280 H 0.17 0.16 0.11 -0.55 8.28 8.17 3h4fA1 THR 280 HA -0.21 0.30 0.87 -0.75 4.39 4.59 3h4fA1 THR 280 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 3h4fA1 THR 280 HG23 -0.11 0.06 -0.22 -0.04 1.22 0.91 3h4fA1 TRP 281 H -0.58 0.50 0.09 -0.55 7.97 7.44 3h4fA1 TRP 281 HA 0.06 0.18 0.90 -0.75 4.62 5.00 3h4fA1 TRP 281 HB2 0.05 -0.02 0.06 -0.04 3.23 3.28 3h4fA1 TRP 281 HB3 0.02 -0.03 -0.06 -0.04 3.23 3.13 3h4fA1 TRP 281 HD1 0.02 0.05 -0.24 -0.04 7.22 7.00 3h4fA1 TRP 281 HE1 0.11 0.02 -0.23 -0.04 10.20 10.06 3h4fA1 TRP 281 HE3 -0.03 -0.14 -0.50 -0.04 7.59 6.87 3h4fA1 TRP 281 HZ2 0.23 0.01 -0.24 -0.04 7.44 7.40 3h4fA1 TRP 281 HZ3 -0.17 0.10 -0.35 -0.04 7.13 6.67 3h4fA1 TRP 281 HH2 -0.10 0.01 -0.35 -0.04 7.19 6.71 3h4fA1 PHE 282 H 0.37 0.19 0.14 -0.55 8.34 8.49 3h4fA1 PHE 282 HA -0.01 0.27 1.07 -0.75 4.62 5.20 3h4fA1 PHE 282 HB2 0.03 -0.01 -0.18 -0.04 3.15 2.96 3h4fA1 PHE 282 HB3 0.06 -0.04 0.05 -0.04 3.06 3.09 3h4fA1 PHE 282 HD2 0.01 -0.01 -0.14 -0.04 7.28 7.10 3h4fA1 PHE 282 HE2 0.01 -0.03 -0.12 -0.04 7.38 7.20 3h4fA1 PHE 282 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.19 3h4fA1 ILE 283 H -0.51 0.59 0.19 -0.55 8.25 7.97 3h4fA1 ILE 283 HA -0.10 0.30 0.82 -0.75 4.18 4.44 3h4fA1 ILE 283 HB -0.14 -0.12 -0.02 -0.04 1.89 1.56 3h4fA1 ILE 283 HG12 0.11 0.22 -0.15 -0.04 1.49 1.63 3h4fA1 ILE 283 HG13 0.11 -0.17 -0.56 -0.04 1.21 0.55 3h4fA1 ILE 283 HG23 -0.00 0.06 -0.33 -0.04 0.93 0.62 3h4fA1 ILE 283 HD13 0.11 -0.01 -0.19 -0.04 0.88 0.75 3h4fA1 PRO 284 HA -0.30 -0.05 0.44 -0.51 4.44 4.02 3h4fA1 PRO 284 HB2 0.05 0.14 -0.06 -0.04 2.28 2.37 3h4fA1 PRO 284 HB3 0.18 -0.03 0.03 -0.04 2.02 2.15 3h4fA1 PRO 284 HG2 0.02 0.08 -0.10 -0.04 2.03 1.98 3h4fA1 PRO 284 HG3 0.08 0.02 -0.01 -0.04 2.03 2.07 3h4fA1 PRO 284 HD2 -0.02 0.18 0.13 -0.04 3.68 3.92 3h4fA1 PRO 284 HD3 0.03 0.13 0.01 -0.04 3.65 3.77 3h4fA1 GLY 285 H -0.02 -0.02 -0.05 -0.55 8.43 7.79 3h4fA1 GLY 285 HA2 -0.01 0.07 0.07 -0.51 4.01 3.62 3h4fA1 GLY 285 HA3 0.01 0.03 -0.23 -0.51 4.01 3.30 3h4fA1 GLY 286 H 0.02 0.38 0.07 -0.55 8.43 8.35 3h4fA1 GLY 286 HA2 0.13 0.05 0.33 -0.51 4.01 4.01 3h4fA1 GLY 286 HA3 0.14 0.09 0.64 -0.51 4.01 4.36 3h4fA1 ALA 287 H 0.04 0.43 0.18 -0.55 8.40 8.51 3h4fA1 ALA 287 HA 0.12 0.01 0.76 -0.75 4.34 4.48 3h4fA1 ALA 287 HB3 0.03 0.07 -0.04 -0.04 1.41 1.42 3h4fA1 ALA 288 H -0.01 0.22 0.18 -0.55 8.40 8.25 3h4fA1 ALA 288 HA 0.08 0.23 0.97 -0.75 4.34 4.86 3h4fA1 ALA 288 HB3 -0.00 -0.00 -0.18 -0.04 1.41 1.19 3h4fA1 GLY 289 H 0.15 0.64 0.37 -0.55 8.43 9.04 3h4fA1 GLY 289 HA2 0.08 0.15 0.69 -0.51 4.01 4.42 3h4fA1 GLY 289 HA3 0.17 0.04 0.32 -0.51 4.01 4.03 3h4fA1 ALA 290 H 0.24 0.44 0.20 -0.55 8.40 8.72 3h4fA1 ALA 290 HA 0.23 0.32 0.90 -0.75 4.34 5.04 3h4fA1 ALA 290 HB3 0.26 -0.01 -0.08 -0.04 1.41 1.53 3h4fA1 ALA 291 H 0.20 0.64 0.27 -0.55 8.40 8.96 3h4fA1 ALA 291 HA -0.07 0.26 1.15 -0.75 4.34 4.93 3h4fA1 ALA 291 HB3 -0.46 -0.01 -0.03 -0.04 1.41 0.86 3h4fA1 PHE 292 H 0.13 0.77 0.36 -0.55 8.34 9.04 3h4fA1 PHE 292 HA 0.15 0.29 0.94 -0.75 4.62 5.25 3h4fA1 PHE 292 HB2 0.42 0.02 -0.06 -0.04 3.15 3.49 3h4fA1 PHE 292 HB3 0.24 -0.12 0.16 -0.04 3.06 3.30 3h4fA1 PHE 292 HD2 0.28 -0.05 -0.28 -0.04 7.28 7.19 3h4fA1 PHE 292 HE2 0.14 -0.02 -0.39 -0.04 7.38 7.07 3h4fA1 PHE 292 HZ 0.05 0.18 -0.31 -0.04 7.32 7.20 3h4fA1 TYR 293 H -0.22 0.69 0.34 -0.55 8.29 8.55 3h4fA1 TYR 293 HA -0.04 -0.00 0.79 -0.75 4.56 4.56 3h4fA1 TYR 293 HB2 -0.20 0.08 -0.05 -0.04 3.06 2.85 3h4fA1 TYR 293 HB3 -0.42 0.01 0.03 -0.04 2.98 2.55 3h4fA1 TYR 293 HD2 -0.86 -0.09 -0.06 -0.04 7.15 6.10 3h4fA1 TYR 293 HE2 -0.39 0.01 -0.05 -0.04 6.85 6.38 3h4fA1 THR 294 H -0.40 0.15 0.11 -0.55 8.28 7.59 3h4fA1 THR 294 HA -0.26 0.35 0.98 -0.75 4.39 4.71 3h4fA1 THR 294 HB -0.18 -0.04 0.10 -0.04 4.32 4.15 3h4fA1 THR 294 HG23 -0.06 0.04 -0.24 -0.04 1.22 0.92 3h4fA1 PHE 295 H -0.08 0.49 0.14 -0.55 8.34 8.34 3h4fA1 PHE 295 HA -0.42 0.03 0.45 -0.75 4.62 3.92 3h4fA1 PHE 295 HB2 -0.14 0.10 0.06 -0.04 3.15 3.13 3h4fA1 PHE 295 HB3 -0.08 0.04 -0.18 -0.04 3.06 2.80 3h4fA1 PHE 295 HD2 -0.31 0.09 -0.07 -0.04 7.28 6.95 3h4fA1 PHE 295 HE2 -0.96 0.02 -0.18 -0.04 7.38 6.22 3h4fA1 PHE 295 HZ -1.34 -0.01 -0.21 -0.04 7.32 5.72 3h4fA1 GLN 296 H 0.10 0.12 0.22 -0.55 8.47 8.37 3h4fA1 GLN 296 HA -0.01 0.13 0.85 -0.75 4.36 4.57 3h4fA1 GLN 296 HB2 0.03 0.04 0.07 -0.04 2.15 2.24 3h4fA1 GLN 296 HB3 -0.05 -0.03 0.11 -0.04 2.02 2.02 3h4fA1 GLN 296 HG2 -0.15 0.20 -0.12 -0.04 2.40 2.28 3h4fA1 GLN 296 HG3 -0.04 -0.02 -0.00 -0.04 2.39 2.28 3h4fA1 GLN 296 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.82 3h4fA1 GLN 296 HE22 -0.08 -0.00 -0.06 -0.04 7.69 7.51 3h4fA1 GLN 297 H 0.26 0.08 0.09 -0.55 8.47 8.35 3h4fA1 GLN 297 HA -0.05 0.20 0.85 -0.75 4.36 4.60 3h4fA1 GLN 297 HB2 0.19 0.01 0.01 -0.04 2.15 2.32 3h4fA1 GLN 297 HB3 -0.11 0.12 0.02 -0.04 2.02 2.01 3h4fA1 GLN 297 HG2 -0.18 -0.10 -0.52 -0.04 2.40 1.56 3h4fA1 GLN 297 HG3 -0.23 0.05 -0.07 -0.04 2.39 2.10 3h4fA1 GLN 297 HE21 -1.54 0.20 0.10 -0.04 6.97 5.68 3h4fA1 GLN 297 HE22 -0.64 0.01 -0.05 -0.04 7.69 6.96 3h4fA1 PRO 298 HA 0.22 0.10 0.25 -0.51 4.44 4.50 3h4fA1 PRO 298 HB2 0.20 0.04 -0.05 -0.04 2.28 2.42 3h4fA1 PRO 298 HB3 0.16 -0.05 -0.46 -0.04 2.02 1.63 3h4fA1 PRO 298 HG2 0.54 0.01 -0.13 -0.04 2.03 2.41 3h4fA1 PRO 298 HG3 0.31 -0.04 -0.33 -0.04 2.03 1.93 3h4fA1 PRO 298 HD2 0.20 0.01 0.10 -0.04 3.68 3.94 3h4fA1 PRO 298 HD3 0.13 0.26 -0.36 -0.04 3.65 3.65 3h4fA1 GLY 299 H 0.19 0.68 0.29 -0.55 8.43 9.03 3h4fA1 GLY 299 HA2 0.11 -0.04 0.32 -0.51 4.01 3.90 3h4fA1 GLY 299 HA3 0.15 0.20 0.78 -0.51 4.01 4.62 3h4fA1 ILE 300 H 0.04 0.09 0.18 -0.55 8.25 8.00 3h4fA1 ILE 300 HA 0.18 0.31 0.94 -0.75 4.18 4.85 3h4fA1 ILE 300 HB -0.00 -0.07 0.12 -0.04 1.89 1.89 3h4fA1 ILE 300 HG12 -0.29 -0.04 -0.06 -0.04 1.49 1.05 3h4fA1 ILE 300 HG13 0.00 0.20 0.18 -0.04 1.21 1.56 3h4fA1 ILE 300 HG23 -0.05 -0.02 0.02 -0.04 0.93 0.84 3h4fA1 ILE 300 HD13 -0.15 -0.03 0.01 -0.04 0.88 0.67 3h4fA1 TYR 301 H 0.44 0.67 0.41 -0.55 8.29 9.27 3h4fA1 TYR 301 HA 0.19 0.26 0.83 -0.75 4.56 5.08 3h4fA1 TYR 301 HB2 0.39 -0.12 0.00 -0.04 3.06 3.28 3h4fA1 TYR 301 HB3 0.29 0.02 -0.10 -0.04 2.98 3.14 3h4fA1 TYR 301 HD2 0.18 0.04 -0.41 -0.04 7.15 6.92 3h4fA1 TYR 301 HE2 0.21 0.07 -0.52 -0.04 6.85 6.57 3h4fA1 ALA 302 H 0.30 0.30 0.20 -0.55 8.40 8.66 3h4fA1 ALA 302 HA 0.50 0.38 1.10 -0.75 4.34 5.56 3h4fA1 ALA 302 HB3 0.33 -0.01 0.07 -0.04 1.41 1.75 3h4fA1 TYR 303 H 0.43 0.55 0.04 -0.55 8.29 8.76 3h4fA1 TYR 303 HA 0.19 0.24 0.98 -0.75 4.56 5.21 3h4fA1 TYR 303 HB2 0.43 -0.02 -0.16 -0.04 3.06 3.27 3h4fA1 TYR 303 HB3 0.19 -0.03 -0.03 -0.04 2.98 3.07 3h4fA1 TYR 303 HD2 -0.03 -0.04 -0.24 -0.04 7.15 6.81 3h4fA1 TYR 303 HE2 0.11 -0.01 -0.24 -0.04 6.85 6.67 3h4fA1 VAL 304 H -0.25 0.67 0.30 -0.55 8.24 8.41 3h4fA1 VAL 304 HA 0.12 0.27 1.06 -0.75 4.13 4.82 3h4fA1 VAL 304 HB -0.29 0.16 0.01 -0.04 2.12 1.96 3h4fA1 VAL 304 HG13 -0.18 -0.03 -0.23 -0.04 0.97 0.48 3h4fA1 VAL 304 HG23 -0.11 -0.01 -0.24 -0.04 0.95 0.55 3h4fA1 ASN 305 H 0.02 0.51 0.18 -0.55 8.53 8.69 3h4fA1 ASN 305 HA -0.12 0.03 0.45 -0.75 4.76 4.36 3h4fA1 ASN 305 HB2 0.06 0.05 0.04 -0.04 2.88 2.99 3h4fA1 ASN 305 HB3 -0.12 0.07 0.13 -0.04 2.79 2.83 3h4fA1 ASN 305 HD21 -0.03 0.09 0.00 -0.04 7.03 7.05 3h4fA1 ASN 305 HD22 -0.02 0.08 -0.02 -0.04 7.74 7.74 3h4fA1 HIS 306 H -0.05 0.69 0.05 -0.55 8.41 8.56 3h4fA1 HIS 306 HA -0.12 0.11 0.25 -0.75 4.63 4.12 3h4fA1 HIS 306 HB2 -0.16 0.10 -0.04 -0.04 3.26 3.13 3h4fA1 HIS 306 HB3 -0.12 0.02 0.04 -0.04 3.20 3.10 3h4fA1 HIS 306 HD2 -0.83 0.03 -0.09 -0.04 6.97 6.04 3h4fA1 HIS 306 HE1 -0.09 -0.02 0.01 -0.04 7.75 7.60 3h4fA1 ASN 307 H -0.02 0.07 -0.37 -0.55 8.53 7.67 3h4fA1 ASN 307 HA 0.03 0.19 0.73 -0.75 4.76 4.96 3h4fA1 ASN 307 HB2 0.01 0.11 0.11 -0.04 2.88 3.07 3h4fA1 ASN 307 HB3 -0.03 -0.00 0.13 -0.04 2.79 2.86 3h4fA1 ASN 307 HD21 0.00 0.04 0.00 -0.04 7.03 7.04 3h4fA1 ASN 307 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 3h4fA1 LEU 308 H -0.01 0.29 -0.10 -0.55 8.37 8.01 3h4fA1 LEU 308 HA -0.11 0.14 0.25 -0.75 4.35 3.88 3h4fA1 LEU 308 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 3h4fA1 LEU 308 HB3 0.12 0.03 0.05 -0.04 1.64 1.79 3h4fA1 LEU 308 HG -0.22 0.08 -0.01 -0.04 1.64 1.45 3h4fA1 LEU 308 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3h4fA1 LEU 308 HD23 -0.42 0.02 -0.05 -0.04 0.89 0.40 3h4fA1 ILE 309 H -0.01 0.07 -0.34 -0.55 8.25 7.42 3h4fA1 ILE 309 HA 0.01 0.13 0.59 -0.75 4.18 4.15 3h4fA1 ILE 309 HB -0.02 -0.00 0.02 -0.04 1.89 1.85 3h4fA1 ILE 309 HG12 0.00 0.05 -0.02 -0.04 1.49 1.49 3h4fA1 ILE 309 HG13 0.00 -0.11 -0.02 -0.04 1.21 1.04 3h4fA1 ILE 309 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.82 3h4fA1 ILE 309 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 3h4fA1 GLU 310 H -0.06 0.12 -0.16 -0.55 8.60 7.95 3h4fA1 GLU 310 HA -0.10 0.09 0.43 -0.75 4.29 3.95 3h4fA1 GLU 310 HB2 -0.10 0.09 0.11 -0.04 2.09 2.15 3h4fA1 GLU 310 HB3 -0.11 0.03 0.04 -0.04 1.99 1.90 3h4fA1 GLU 310 HG2 -0.05 0.07 -0.02 -0.04 2.34 2.30 3h4fA1 GLU 310 HG3 -0.04 -0.13 0.04 -0.04 2.34 2.17 3h4fA1 ALA 311 H -0.19 0.55 -0.08 -0.55 8.40 8.14 3h4fA1 ALA 311 HA -0.43 0.01 0.34 -0.75 4.34 3.50 3h4fA1 ALA 311 HB3 -0.62 0.11 0.06 -0.04 1.41 0.91 3h4fA1 PHE 312 H -0.08 0.50 -0.15 -0.55 8.34 8.06 3h4fA1 PHE 312 HA -0.07 0.17 0.55 -0.75 4.62 4.52 3h4fA1 PHE 312 HB2 -0.07 0.13 0.10 -0.04 3.15 3.27 3h4fA1 PHE 312 HB3 -0.04 -0.02 0.07 -0.04 3.06 3.03 3h4fA1 PHE 312 HD2 -0.07 0.03 -0.02 -0.04 7.28 7.18 3h4fA1 PHE 312 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 3h4fA1 PHE 312 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 3h4fA1 GLU 313 H -0.01 0.48 0.08 -0.55 8.60 8.61 3h4fA1 GLU 313 HA 0.01 0.17 1.00 -0.75 4.29 4.72 3h4fA1 GLU 313 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 3h4fA1 GLU 313 HB3 -0.03 0.00 0.04 -0.04 1.99 1.96 3h4fA1 GLU 313 HG2 0.02 -0.06 -0.07 -0.04 2.34 2.19 3h4fA1 GLU 313 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 3h4fA1 LEU 314 H -0.09 0.22 0.03 -0.55 8.37 7.98 3h4fA1 LEU 314 HA -0.12 0.25 0.74 -0.75 4.35 4.47 3h4fA1 LEU 314 HB2 -0.12 0.03 0.18 -0.04 1.64 1.69 3h4fA1 LEU 314 HB3 -0.11 -0.13 0.07 -0.04 1.64 1.42 3h4fA1 LEU 314 HG -0.07 -0.03 -0.19 -0.04 1.64 1.31 3h4fA1 LEU 314 HD13 -0.07 -0.00 -0.19 -0.04 0.93 0.63 3h4fA1 LEU 314 HD23 -0.09 0.06 -0.25 -0.04 0.89 0.57 3h4fA1 GLY 315 H -0.16 0.12 -0.13 -0.55 8.43 7.72 3h4fA1 GLY 315 HA2 -0.14 -0.06 0.35 -0.51 4.01 3.65 3h4fA1 GLY 315 HA3 -0.13 0.10 0.87 -0.51 4.01 4.34 3h4fA1 ALA 316 H -0.33 0.44 0.25 -0.55 8.40 8.21 3h4fA1 ALA 316 HA -1.12 0.04 0.40 -0.75 4.34 2.91 3h4fA1 ALA 316 HB3 -0.43 -0.05 -0.12 -0.04 1.41 0.76 3h4fA1 ALA 317 H -0.46 0.58 0.08 -0.55 8.40 8.05 3h4fA1 ALA 317 HA -0.08 0.14 0.97 -0.75 4.34 4.61 3h4fA1 ALA 317 HB3 -0.36 -0.01 -0.09 -0.04 1.41 0.91 3h4fA1 ALA 318 H 0.27 0.76 0.37 -0.55 8.40 9.26 3h4fA1 ALA 318 HA -0.02 0.13 0.75 -0.75 4.34 4.45 3h4fA1 ALA 318 HB3 0.18 0.01 0.08 -0.04 1.41 1.64 3h4fA1 HIS 319 H -0.05 0.81 0.43 -0.55 8.41 9.05 3h4fA1 HIS 319 HA 0.20 0.28 1.12 -0.75 4.63 5.47 3h4fA1 HIS 319 HB2 0.02 -0.07 0.19 -0.04 3.26 3.37 3h4fA1 HIS 319 HB3 0.10 0.06 0.11 -0.04 3.20 3.42 3h4fA1 HIS 319 HD2 0.18 0.16 0.16 -0.04 6.97 7.42 3h4fA1 HIS 319 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.75 3h4fA1 PHE 320 H 0.47 0.46 0.24 -0.55 8.34 8.96 3h4fA1 PHE 320 HA -0.01 0.37 0.64 -0.75 4.62 4.87 3h4fA1 PHE 320 HB2 0.20 -0.09 -0.02 -0.04 3.15 3.20 3h4fA1 PHE 320 HB3 -0.11 0.03 -0.27 -0.04 3.06 2.66 3h4fA1 PHE 320 HD2 0.01 -0.03 -0.42 -0.04 7.28 6.80 3h4fA1 PHE 320 HE2 -0.08 0.00 -0.19 -0.04 7.38 7.07 3h4fA1 PHE 320 HZ -0.11 -0.01 -0.16 -0.04 7.32 7.00 3h4fA1 LYS 321 H 0.07 0.79 0.22 -0.55 8.42 8.95 3h4fA1 LYS 321 HA 0.13 0.11 0.84 -0.75 4.32 4.65 3h4fA1 LYS 321 HB2 0.07 -0.00 -0.04 -0.04 1.87 1.86 3h4fA1 LYS 321 HB3 0.05 0.04 0.09 -0.04 1.79 1.93 3h4fA1 LYS 321 HG2 0.06 -0.04 -0.03 -0.04 1.46 1.41 3h4fA1 LYS 321 HG3 0.05 0.00 -0.05 -0.04 1.46 1.42 3h4fA1 LYS 321 HD2 0.05 -0.01 -0.36 -0.04 1.69 1.32 3h4fA1 LYS 321 HD3 0.06 0.01 -0.36 -0.04 1.68 1.35 3h4fA1 LYS 321 HE2 0.04 -0.05 -0.13 -0.04 2.99 2.81 3h4fA1 LYS 321 HE3 0.04 -0.02 -0.09 -0.04 2.99 2.88 3h4fA1 VAL 322 H 0.14 0.44 0.15 -0.55 8.24 8.41 3h4fA1 VAL 322 HA -0.06 0.39 1.06 -0.75 4.13 4.77 3h4fA1 VAL 322 HB 0.20 0.10 -0.02 -0.04 2.12 2.36 3h4fA1 VAL 322 HG13 -0.11 -0.03 -0.47 -0.04 0.97 0.33 3h4fA1 VAL 322 HG23 -0.68 -0.03 -0.41 -0.04 0.95 -0.21 3h4fA1 THR 323 H 0.00 0.54 0.42 -0.55 8.28 8.70 3h4fA1 THR 323 HA 0.07 0.14 0.79 -0.75 4.39 4.62 3h4fA1 THR 323 HB 0.04 -0.04 0.13 -0.04 4.32 4.41 3h4fA1 THR 323 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 3h4fA1 GLY 324 H 0.07 0.19 0.22 -0.55 8.43 8.37 3h4fA1 GLY 324 HA2 0.06 0.04 0.31 -0.51 4.01 3.90 3h4fA1 GLY 324 HA3 0.06 0.15 0.89 -0.51 4.01 4.60 3h4fA1 GLU 325 H 0.07 0.18 0.13 -0.55 8.60 8.44 3h4fA1 GLU 325 HA 0.13 0.11 0.74 -0.75 4.29 4.51 3h4fA1 GLU 325 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 3h4fA1 GLU 325 HB3 0.09 0.10 0.02 -0.04 1.99 2.16 3h4fA1 GLU 325 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 3h4fA1 GLU 325 HG3 0.07 -0.03 -0.14 -0.04 2.34 2.20 3h4fA1 TRP 326 H 0.32 0.09 0.19 -0.55 7.97 8.02 3h4fA1 TRP 326 HA 0.05 0.08 0.49 -0.75 4.62 4.50 3h4fA1 TRP 326 HB2 0.03 0.03 0.13 -0.04 3.23 3.38 3h4fA1 TRP 326 HB3 0.03 -0.04 0.10 -0.04 3.23 3.27 3h4fA1 TRP 326 HD1 0.02 -0.11 -0.23 -0.04 7.22 6.86 3h4fA1 TRP 326 HE1 0.02 0.33 0.02 -0.04 10.20 10.54 3h4fA1 TRP 326 HE3 0.05 0.00 0.00 -0.04 7.59 7.60 3h4fA1 TRP 326 HZ2 0.02 -0.05 -0.16 -0.04 7.44 7.21 3h4fA1 TRP 326 HZ3 0.01 0.16 -0.01 -0.04 7.13 7.25 3h4fA1 TRP 326 HH2 0.01 0.00 -0.04 -0.04 7.19 7.11 3h4fA1 ASN 327 H -1.04 0.23 0.20 -0.55 8.53 7.37 3h4fA1 ASN 327 HA -0.13 0.11 0.92 -0.75 4.76 4.90 3h4fA1 ASN 327 HB2 -0.20 0.20 0.14 -0.04 2.88 2.98 3h4fA1 ASN 327 HB3 -0.38 0.02 0.28 -0.04 2.79 2.66 3h4fA1 ASN 327 HD21 -0.06 -0.02 0.04 -0.04 7.03 6.95 3h4fA1 ASN 327 HD22 -0.09 0.13 0.08 -0.04 7.74 7.82 3h4fA1 ASP 328 H 0.04 0.20 0.09 -0.55 8.40 8.18 3h4fA1 ASP 328 HA 0.26 0.52 0.43 -0.75 4.63 5.08 3h4fA1 ASP 328 HB2 0.13 -0.04 0.06 -0.04 2.71 2.82 3h4fA1 ASP 328 HB3 0.16 0.01 -0.02 -0.04 2.70 2.81 3h4fA1 ASP 329 H -0.02 0.00 -0.17 -0.55 8.40 7.67 3h4fA1 ASP 329 HA 0.01 0.09 0.45 -0.75 4.63 4.43 3h4fA1 ASP 329 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 3h4fA1 ASP 329 HB3 -0.04 -0.06 0.06 -0.04 2.70 2.62 3h4fA1 LEU 330 H -0.11 0.02 -0.19 -0.55 8.37 7.55 3h4fA1 LEU 330 HA -0.04 0.03 0.42 -0.75 4.35 4.01 3h4fA1 LEU 330 HB2 -0.26 0.15 0.14 -0.04 1.64 1.62 3h4fA1 LEU 330 HB3 -0.12 0.01 -0.03 -0.04 1.64 1.47 3h4fA1 LEU 330 HG -0.09 -0.09 0.04 -0.04 1.64 1.46 3h4fA1 LEU 330 HD13 -0.11 0.01 0.02 -0.04 0.93 0.81 3h4fA1 LEU 330 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 3h4fA1 MET 331 H -0.08 0.36 -0.17 -0.55 8.47 8.04 3h4fA1 MET 331 HA 0.11 0.09 0.55 -0.75 4.52 4.52 3h4fA1 MET 331 HB2 0.09 0.09 -0.17 -0.04 2.15 2.13 3h4fA1 MET 331 HB3 0.20 -0.05 -0.04 -0.04 2.03 2.10 3h4fA1 MET 331 HG2 0.43 -0.07 -0.31 -0.04 2.63 2.65 3h4fA1 MET 331 HG3 0.19 0.01 0.02 -0.04 2.56 2.75 3h4fA1 MET 331 HE3 0.12 0.01 -0.01 -0.04 2.10 2.18 3h4fA1 THR 332 H 0.16 0.26 0.14 -0.55 8.28 8.28 3h4fA1 THR 332 HA 0.31 0.06 0.59 -0.75 4.39 4.60 3h4fA1 THR 332 HB 0.16 0.31 -0.16 -0.04 4.32 4.59 3h4fA1 THR 332 HG23 0.08 -0.02 -0.27 -0.04 1.22 0.97 3h4fA1 SER 333 H 0.05 0.17 0.05 -0.55 8.46 8.19 3h4fA1 SER 333 HA 0.03 0.11 0.76 -0.75 4.49 4.63 3h4fA1 SER 333 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 3h4fA1 SER 333 HB3 -0.04 0.00 0.11 -0.04 3.93 3.97 3h4fA1 VAL 334 H 0.03 0.21 0.07 -0.55 8.24 7.99 3h4fA1 VAL 334 HA 0.03 0.10 0.49 -0.75 4.13 3.99 3h4fA1 VAL 334 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 3h4fA1 VAL 334 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.85 3h4fA1 VAL 334 HG23 0.04 0.02 -0.03 -0.04 0.95 0.94 3h4fA1 LEU 335 H 0.01 0.15 -0.01 -0.55 8.37 7.97 3h4fA1 LEU 335 HA 0.00 0.14 0.61 -0.75 4.35 4.35 3h4fA1 LEU 335 HB2 0.00 0.03 -0.07 -0.04 1.64 1.56 3h4fA1 LEU 335 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 3h4fA1 LEU 335 HG -0.00 0.17 -0.25 -0.04 1.64 1.52 3h4fA1 LEU 335 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 3h4fA1 LEU 335 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.79 3h4fA1 ALA 336 H -0.01 0.13 -0.01 -0.55 8.40 7.96 3h4fA1 ALA 336 HA -0.02 0.08 0.47 -0.75 4.34 4.12 3h4fA1 ALA 336 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 3h4fA1 PRO 337 HA -0.01 0.00 0.43 -0.51 4.44 4.35 3h4fA1 PRO 337 HB2 -0.02 0.00 0.10 -0.04 2.28 2.32 3h4fA1 PRO 337 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 3h4fA1 PRO 337 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 3h4fA1 PRO 337 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 3h4fA1 PRO 337 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 3h4fA1 PRO 337 HD3 -0.02 0.16 0.18 -0.04 3.65 3.94 3h4fA1 SER 338 H -0.01 0.20 0.21 -0.55 8.46 8.32 3h4fA1 SER 338 HA -0.01 0.03 0.69 -0.75 4.49 4.44 3h4fA1 SER 338 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.86 3h4fA1 SER 338 HB3 -0.01 0.07 -0.11 -0.04 3.93 3.84 3h4fA1 GLY 339 H -0.01 0.10 0.04 -0.55 8.43 8.02 3h4fA1 GLY 339 HA2 -0.01 0.09 0.16 -0.51 4.01 3.74 3h4fA1 GLY 339 HA3 -0.01 0.05 0.19 -0.51 4.01 3.73