============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 9 1.000 13.849 50.426 32.475 -99.200 -91.000 HIS 17 0.900 18.305 57.552 33.199 -99.200 -91.000 HIS 33 0.900 25.565 57.055 24.994 -99.200 -91.000 HIS 40 0.900 22.339 62.712 28.158 -99.200 -91.000 TRP 45 1.040 20.407 57.147 20.590 -99.200 -91.000 TRP6 45 1.020 21.042 56.722 18.342 -99.200 -91.000 PHE 56 1.000 10.606 49.391 13.936 -99.200 -91.000 PHE 57 1.000 10.204 47.820 24.517 -99.200 -91.000 PHE 66 1.000 30.246 57.889 27.699 -99.200 -91.000 TYR 71 0.840 29.092 56.779 36.624 -99.200 -91.000 TYR 75 0.840 35.483 55.110 37.735 -99.200 -91.000 HIS 78 0.900 42.773 47.513 26.461 -99.200 -91.000 TRP 82 1.040 36.350 52.124 30.240 -99.200 -91.000 TRP6 82 1.020 35.009 52.801 32.071 -99.200 -91.000 HIS 96 0.900 13.976 44.562 33.541 -99.200 -91.000 PHE 97 1.000 13.172 46.774 29.231 -99.200 -91.000 HIS 103 0.900 14.877 44.837 13.647 -99.200 -91.000 PHE 125 1.000 22.224 42.173 19.578 -99.200 -91.000 PHE 151 1.000 36.302 69.773 27.696 -99.200 -91.000 TYR 152 0.840 37.243 65.909 31.141 -99.200 -91.000 TYR 160 0.840 31.357 70.607 26.275 -99.200 -91.000 HIS 165 0.900 29.127 75.670 17.982 -99.200 -91.000 PHE 167 1.000 30.935 65.499 18.760 -99.200 -91.000 TYR 169 0.840 26.592 71.227 6.245 -99.200 -91.000 PHE 174 1.000 21.872 70.013 16.213 -99.200 -91.000 PHE 185 1.000 31.776 74.175 30.687 -99.200 -91.000 PHE 201 1.000 36.472 61.681 27.030 -99.200 -91.000 HIS 223 0.900 24.114 39.634 12.626 -99.200 -91.000 PHE 228 1.000 21.779 55.261 7.275 -99.200 -91.000 HIS 229 0.900 31.477 58.285 8.179 -99.200 -91.000 TYR 243 0.840 38.277 47.375 8.395 -99.200 -91.000 HIS 247 0.900 37.791 44.008 4.756 -99.200 -91.000 HIS 250 0.900 24.506 39.010 3.772 -99.200 -91.000 HIS 261 0.900 30.553 61.412 14.995 -99.200 -91.000 TRP 262 1.040 25.919 64.292 17.477 -99.200 -91.000 TRP6 262 1.020 25.637 66.255 18.754 -99.200 -91.000 TRP 268 1.040 14.328 60.910 12.073 -99.200 -91.000 TRP6 268 1.020 15.332 58.790 12.386 -99.200 -91.000 HIS 278 0.900 18.774 47.538 7.364 -99.200 -91.000 PHE 279 1.000 15.964 49.039 12.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4xA1 THR 3 HA 0.02 -0.10 0.21 -0.75 4.39 3.76 1c4xA1 THR 3 HB 0.02 -0.02 -0.06 -0.04 4.32 4.22 1c4xA1 THR 3 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1c4xA1 VAL 4 H 0.02 0.11 0.12 -0.55 8.24 7.95 1c4xA1 VAL 4 HA 0.03 0.23 0.90 -0.75 4.13 4.53 1c4xA1 VAL 4 HB 0.02 -0.08 -0.05 -0.04 2.12 1.97 1c4xA1 VAL 4 HG13 0.03 0.03 0.02 -0.04 0.97 1.00 1c4xA1 VAL 4 HG23 0.03 0.06 -0.17 -0.04 0.95 0.82 1c4xA1 GLU 5 H 0.03 0.23 0.17 -0.55 8.60 8.47 1c4xA1 GLU 5 HA 0.02 0.14 0.91 -0.75 4.29 4.61 1c4xA1 GLU 5 HB2 0.03 0.01 -0.00 -0.04 2.09 2.09 1c4xA1 GLU 5 HB3 0.03 0.02 -0.07 -0.04 1.99 1.93 1c4xA1 GLU 5 HG2 0.04 -0.01 0.12 -0.04 2.34 2.45 1c4xA1 GLU 5 HG3 0.05 0.00 -0.06 -0.04 2.34 2.29 1c4xA1 ILE 6 H 0.02 0.16 0.10 -0.55 8.25 7.98 1c4xA1 ILE 6 HA 0.02 0.31 1.03 -0.75 4.18 4.78 1c4xA1 ILE 6 HB 0.02 -0.06 0.12 -0.04 1.89 1.93 1c4xA1 ILE 6 HG12 -0.01 0.03 -0.18 -0.04 1.49 1.28 1c4xA1 ILE 6 HG13 0.00 -0.09 -0.35 -0.04 1.21 0.74 1c4xA1 ILE 6 HG23 0.01 0.00 -0.22 -0.04 0.93 0.68 1c4xA1 ILE 6 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1c4xA1 ILE 7 H 0.05 0.60 0.35 -0.55 8.25 8.71 1c4xA1 ILE 7 HA 0.07 0.03 0.63 -0.75 4.18 4.15 1c4xA1 ILE 7 HB 0.18 0.01 0.14 -0.04 1.89 2.17 1c4xA1 ILE 7 HG12 0.10 0.10 0.04 -0.04 1.49 1.68 1c4xA1 ILE 7 HG13 0.14 0.01 -0.01 -0.04 1.21 1.31 1c4xA1 ILE 7 HG23 0.14 -0.01 -0.07 -0.04 0.93 0.95 1c4xA1 ILE 7 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.73 1c4xA1 GLU 8 H 0.06 0.17 0.13 -0.55 8.60 8.42 1c4xA1 GLU 8 HA 0.01 0.40 1.03 -0.75 4.29 4.98 1c4xA1 GLU 8 HB2 0.06 0.01 -0.12 -0.04 2.09 1.99 1c4xA1 GLU 8 HB3 0.07 -0.00 0.15 -0.04 1.99 2.17 1c4xA1 GLU 8 HG2 0.22 -0.02 -0.07 -0.04 2.34 2.43 1c4xA1 GLU 8 HG3 -0.01 0.00 -0.16 -0.04 2.34 2.13 1c4xA1 LYS 9 H 0.04 0.47 0.21 -0.55 8.42 8.59 1c4xA1 LYS 9 HA -0.05 0.10 0.70 -0.75 4.32 4.32 1c4xA1 LYS 9 HB2 -0.26 -0.02 0.18 -0.04 1.87 1.72 1c4xA1 LYS 9 HB3 -0.10 0.02 -0.05 -0.04 1.79 1.61 1c4xA1 LYS 9 HG2 -0.10 -0.10 -0.17 -0.04 1.46 1.05 1c4xA1 LYS 9 HG3 -0.97 0.06 -0.18 -0.04 1.46 0.34 1c4xA1 LYS 9 HD2 -0.62 0.03 -0.06 -0.04 1.69 0.99 1c4xA1 LYS 9 HD3 -0.45 0.07 -0.00 -0.04 1.68 1.26 1c4xA1 LYS 9 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.81 1c4xA1 LYS 9 HE3 -0.04 -0.06 -0.06 -0.04 2.99 2.79 1c4xA1 ARG 10 H -0.13 0.11 0.17 -0.55 8.46 8.04 1c4xA1 ARG 10 HA 0.06 0.16 0.60 -0.75 4.34 4.40 1c4xA1 ARG 10 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 1c4xA1 ARG 10 HB3 -0.03 0.03 -0.12 -0.04 1.80 1.64 1c4xA1 ARG 10 HG2 0.14 -0.02 -0.22 -0.04 1.67 1.53 1c4xA1 ARG 10 HG3 0.12 -0.01 -0.04 -0.04 1.67 1.70 1c4xA1 ARG 10 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 1c4xA1 ARG 10 HD3 0.06 -0.03 -0.15 -0.04 3.22 3.06 1c4xA1 PHE 11 H 0.15 0.48 0.29 -0.55 8.34 8.70 1c4xA1 PHE 11 HA -0.21 0.20 0.84 -0.75 4.62 4.69 1c4xA1 PHE 11 HB2 -0.12 -0.02 -0.02 -0.04 3.15 2.95 1c4xA1 PHE 11 HB3 -0.63 0.10 -0.04 -0.04 3.06 2.45 1c4xA1 PHE 11 HD2 -0.25 0.06 -0.08 -0.04 7.28 6.96 1c4xA1 PHE 11 HE2 0.13 0.02 -0.07 -0.04 7.38 7.43 1c4xA1 PHE 11 HZ 0.18 -0.05 -0.12 -0.04 7.32 7.29 1c4xA1 PRO 12 HA 0.01 0.03 0.57 -0.51 4.44 4.53 1c4xA1 PRO 12 HB2 0.06 0.01 0.08 -0.04 2.28 2.39 1c4xA1 PRO 12 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 1c4xA1 PRO 12 HG2 0.30 0.08 0.18 -0.04 2.03 2.55 1c4xA1 PRO 12 HG3 0.10 0.03 0.10 -0.04 2.03 2.22 1c4xA1 PRO 12 HD2 -0.85 0.15 0.19 -0.04 3.68 3.13 1c4xA1 PRO 12 HD3 -0.15 0.12 0.15 -0.04 3.65 3.73 1c4xA1 SER 13 H 0.04 0.20 0.07 -0.55 8.46 8.22 1c4xA1 SER 13 HA 0.05 0.33 0.42 -0.75 4.49 4.54 1c4xA1 SER 13 HB2 0.07 0.15 0.19 -0.04 3.95 4.32 1c4xA1 SER 13 HB3 0.06 -0.02 -0.09 -0.04 3.93 3.84 1c4xA1 GLY 14 H 0.05 0.14 -0.31 -0.55 8.43 7.77 1c4xA1 GLY 14 HA2 0.04 0.03 0.23 -0.51 4.01 3.80 1c4xA1 GLY 14 HA3 0.04 0.07 0.53 -0.51 4.01 4.15 1c4xA1 THR 15 H 0.04 0.11 0.12 -0.55 8.28 8.00 1c4xA1 THR 15 HA 0.03 0.02 0.31 -0.75 4.39 4.00 1c4xA1 THR 15 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1c4xA1 THR 15 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.05 1c4xA1 LEU 16 H 0.05 0.15 -0.11 -0.55 8.37 7.92 1c4xA1 LEU 16 HA 0.06 0.11 0.82 -0.75 4.35 4.58 1c4xA1 LEU 16 HB2 0.06 -0.07 0.06 -0.04 1.64 1.65 1c4xA1 LEU 16 HB3 0.08 0.12 -0.07 -0.04 1.64 1.73 1c4xA1 LEU 16 HG 0.10 0.08 -0.37 -0.04 1.64 1.41 1c4xA1 LEU 16 HD13 0.06 -0.01 -0.20 -0.04 0.93 0.74 1c4xA1 LEU 16 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.78 1c4xA1 ALA 17 H 0.07 0.09 0.14 -0.55 8.40 8.15 1c4xA1 ALA 17 HA 0.06 0.00 0.67 -0.75 4.34 4.32 1c4xA1 ALA 17 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 1c4xA1 SER 18 H 0.11 0.56 0.32 -0.55 8.46 8.90 1c4xA1 SER 18 HA 0.15 0.08 1.23 -0.75 4.49 5.20 1c4xA1 SER 18 HB2 0.15 0.04 -0.10 -0.04 3.95 4.00 1c4xA1 SER 18 HB3 0.12 0.04 -0.04 -0.04 3.93 4.01 1c4xA1 HIS 19 H 0.26 0.11 0.15 -0.55 8.41 8.38 1c4xA1 HIS 19 HA 0.15 0.19 0.49 -0.75 4.63 4.70 1c4xA1 HIS 19 HB2 0.11 0.24 -0.24 -0.04 3.26 3.33 1c4xA1 HIS 19 HB3 0.14 -0.17 -0.05 -0.04 3.20 3.08 1c4xA1 HIS 19 HD2 0.15 -0.13 -0.22 -0.04 6.97 6.72 1c4xA1 HIS 19 HE1 0.06 0.09 -0.16 -0.04 7.75 7.71 1c4xA1 ALA 20 H -0.14 0.64 0.28 -0.55 8.40 8.63 1c4xA1 ALA 20 HA 0.06 0.04 0.73 -0.75 4.34 4.41 1c4xA1 ALA 20 HB3 0.05 0.02 -0.29 -0.04 1.41 1.15 1c4xA1 LEU 21 H 0.01 0.68 0.25 -0.55 8.37 8.76 1c4xA1 LEU 21 HA 0.02 0.22 0.85 -0.75 4.35 4.68 1c4xA1 LEU 21 HB2 -0.01 -0.05 0.14 -0.04 1.64 1.68 1c4xA1 LEU 21 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.63 1c4xA1 LEU 21 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 1c4xA1 LEU 21 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1c4xA1 LEU 21 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.82 1c4xA1 VAL 22 H 0.03 0.97 0.42 -0.55 8.24 9.10 1c4xA1 VAL 22 HA -0.28 0.36 1.04 -0.75 4.13 4.49 1c4xA1 VAL 22 HB 0.11 -0.08 0.08 -0.04 2.12 2.18 1c4xA1 VAL 22 HG13 -0.21 0.04 -0.03 -0.04 0.97 0.73 1c4xA1 VAL 22 HG23 -0.30 -0.01 -0.23 -0.04 0.95 0.37 1c4xA1 ALA 23 H -0.32 0.61 0.34 -0.55 8.40 8.49 1c4xA1 ALA 23 HA 0.01 0.10 0.61 -0.75 4.34 4.31 1c4xA1 ALA 23 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.26 1c4xA1 GLY 24 H 0.05 0.07 0.20 -0.55 8.43 8.21 1c4xA1 GLY 24 HA2 0.07 0.11 0.41 -0.51 4.01 4.09 1c4xA1 GLY 24 HA3 0.09 0.39 0.91 -0.51 4.01 4.89 1c4xA1 ASP 25 H 0.09 0.29 0.06 -0.55 8.40 8.29 1c4xA1 ASP 25 HA 0.06 0.16 0.73 -0.75 4.63 4.82 1c4xA1 ASP 25 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 1c4xA1 ASP 25 HB3 0.02 0.08 0.15 -0.04 2.70 2.90 1c4xA1 PRO 26 HA -0.98 0.13 0.32 -0.51 4.44 3.40 1c4xA1 PRO 26 HB2 -0.26 -0.01 -0.01 -0.04 2.28 1.96 1c4xA1 PRO 26 HB3 -0.70 0.08 0.10 -0.04 2.02 1.46 1c4xA1 PRO 26 HG2 -0.09 -0.02 0.07 -0.04 2.03 1.95 1c4xA1 PRO 26 HG3 -0.20 0.06 0.05 -0.04 2.03 1.90 1c4xA1 PRO 26 HD2 -0.04 0.02 0.21 -0.04 3.68 3.82 1c4xA1 PRO 26 HD3 0.05 0.34 0.36 -0.04 3.65 4.36 1c4xA1 GLN 27 H -0.08 -0.10 -0.80 -0.55 8.47 6.95 1c4xA1 GLN 27 HA -0.09 0.12 0.58 -0.75 4.36 4.22 1c4xA1 GLN 27 HB2 -0.05 -0.10 0.01 -0.04 2.15 1.98 1c4xA1 GLN 27 HB3 -0.04 0.03 -0.10 -0.04 2.02 1.87 1c4xA1 GLN 27 HG2 -0.03 -0.04 0.00 -0.04 2.40 2.28 1c4xA1 GLN 27 HG3 -0.05 0.05 0.08 -0.04 2.39 2.44 1c4xA1 GLN 27 HE21 -0.05 -0.04 -0.04 -0.04 6.97 6.80 1c4xA1 GLN 27 HE22 -0.07 0.11 -0.03 -0.04 7.69 7.66 1c4xA1 SER 28 H -0.01 0.41 -0.04 -0.55 8.46 8.27 1c4xA1 SER 28 HA -0.03 0.06 0.59 -0.75 4.49 4.35 1c4xA1 SER 28 HB2 0.05 -0.11 -0.11 -0.04 3.95 3.74 1c4xA1 SER 28 HB3 -0.09 0.29 0.16 -0.04 3.93 4.25 1c4xA1 PRO 29 HA -0.01 0.04 0.48 -0.51 4.44 4.43 1c4xA1 PRO 29 HB2 0.33 0.00 0.02 -0.04 2.28 2.59 1c4xA1 PRO 29 HB3 -0.06 0.01 0.14 -0.04 2.02 2.08 1c4xA1 PRO 29 HG2 0.11 0.06 0.10 -0.04 2.03 2.26 1c4xA1 PRO 29 HG3 0.02 0.02 0.14 -0.04 2.03 2.17 1c4xA1 PRO 29 HD2 -0.08 0.27 0.31 -0.04 3.68 4.13 1c4xA1 PRO 29 HD3 -0.03 0.08 0.29 -0.04 3.65 3.95 1c4xA1 ALA 30 H -0.08 0.13 0.29 -0.55 8.40 8.20 1c4xA1 ALA 30 HA 0.10 0.37 0.93 -0.75 4.34 4.99 1c4xA1 ALA 30 HB3 0.04 0.00 0.10 -0.04 1.41 1.52 1c4xA1 VAL 31 H -0.14 0.62 0.32 -0.55 8.24 8.49 1c4xA1 VAL 31 HA -0.21 0.28 0.82 -0.75 4.13 4.27 1c4xA1 VAL 31 HB -0.20 -0.10 -0.05 -0.04 2.12 1.73 1c4xA1 VAL 31 HG13 -0.21 -0.02 -0.28 -0.04 0.97 0.42 1c4xA1 VAL 31 HG23 -0.43 0.03 -0.34 -0.04 0.95 0.16 1c4xA1 VAL 32 H -0.11 0.66 0.33 -0.55 8.24 8.56 1c4xA1 VAL 32 HA -0.21 0.31 1.02 -0.75 4.13 4.50 1c4xA1 VAL 32 HB -0.03 -0.07 0.14 -0.04 2.12 2.11 1c4xA1 VAL 32 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.80 1c4xA1 VAL 32 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1c4xA1 LEU 33 H -0.34 0.61 0.33 -0.55 8.37 8.42 1c4xA1 LEU 33 HA -0.63 0.28 1.01 -0.75 4.35 4.25 1c4xA1 LEU 33 HB2 -0.85 -0.02 0.06 -0.04 1.64 0.79 1c4xA1 LEU 33 HB3 -2.67 -0.09 -0.13 -0.04 1.64 -1.29 1c4xA1 LEU 33 HG -1.77 -0.04 -0.17 -0.04 1.64 -0.38 1c4xA1 LEU 33 HD13 -0.47 0.02 -0.43 -0.04 0.93 0.00 1c4xA1 LEU 33 HD23 -0.48 -0.01 -0.22 -0.04 0.89 0.15 1c4xA1 LEU 34 H -0.11 0.71 0.35 -0.55 8.37 8.77 1c4xA1 LEU 34 HA 0.05 0.19 1.09 -0.75 4.35 4.93 1c4xA1 LEU 34 HB2 0.04 -0.15 0.25 -0.04 1.64 1.74 1c4xA1 LEU 34 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 1c4xA1 LEU 34 HG -0.07 0.06 -0.14 -0.04 1.64 1.45 1c4xA1 LEU 34 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.79 1c4xA1 LEU 34 HD23 -0.06 -0.02 -0.46 -0.04 0.89 0.31 1c4xA1 HIS 35 H 0.26 0.19 0.12 -0.55 8.41 8.45 1c4xA1 HIS 35 HA 0.05 0.02 0.37 -0.75 4.63 4.32 1c4xA1 HIS 35 HB2 -0.26 -0.04 0.05 -0.04 3.26 2.98 1c4xA1 HIS 35 HB3 0.01 0.00 0.02 -0.04 3.20 3.20 1c4xA1 HIS 35 HD2 0.13 0.18 0.14 -0.04 6.97 7.37 1c4xA1 HIS 35 HE1 -0.41 0.12 -0.16 -0.04 7.75 7.25 1c4xA1 GLY 36 H -0.01 0.06 0.14 -0.55 8.43 8.07 1c4xA1 GLY 36 HA2 0.03 -0.07 0.85 -0.51 4.01 4.30 1c4xA1 GLY 36 HA3 0.10 0.01 0.41 -0.51 4.01 4.01 1c4xA1 ALA 37 H 0.07 -0.05 0.16 -0.55 8.40 8.03 1c4xA1 ALA 37 HA -0.45 0.26 0.68 -0.75 4.34 4.08 1c4xA1 ALA 37 HB3 0.18 -0.02 0.09 -0.04 1.41 1.63 1c4xA1 GLY 38 H 0.38 0.11 0.06 -0.55 8.43 8.43 1c4xA1 GLY 38 HA2 0.10 0.07 0.31 -0.51 4.01 3.98 1c4xA1 GLY 38 HA3 0.13 0.22 0.80 -0.51 4.01 4.65 1c4xA1 PRO 39 HA 0.33 0.02 0.51 -0.51 4.44 4.78 1c4xA1 PRO 39 HB2 0.20 0.04 0.06 -0.04 2.28 2.54 1c4xA1 PRO 39 HB3 0.16 0.09 0.08 -0.04 2.02 2.30 1c4xA1 PRO 39 HG2 -0.09 0.07 0.08 -0.04 2.03 2.05 1c4xA1 PRO 39 HG3 0.64 0.06 0.08 -0.04 2.03 2.78 1c4xA1 PRO 39 HD2 0.06 0.12 0.15 -0.04 3.68 3.97 1c4xA1 PRO 39 HD3 0.22 0.09 0.18 -0.04 3.65 4.11 1c4xA1 GLY 40 H 0.21 0.16 0.21 -0.55 8.43 8.46 1c4xA1 GLY 40 HA2 0.09 -0.04 0.30 -0.51 4.01 3.85 1c4xA1 GLY 40 HA3 0.12 0.16 0.57 -0.51 4.01 4.35 1c4xA1 ALA 41 H 0.21 0.42 -0.28 -0.55 8.40 8.20 1c4xA1 ALA 41 HA -0.06 0.00 0.31 -0.75 4.34 3.84 1c4xA1 ALA 41 HB3 -0.25 0.03 -0.20 -0.04 1.41 0.95 1c4xA1 HIS 42 H -0.32 0.25 0.18 -0.55 8.41 7.98 1c4xA1 HIS 42 HA -0.68 0.09 0.40 -0.75 4.63 3.69 1c4xA1 HIS 42 HB2 -0.06 -0.09 0.13 -0.04 3.26 3.20 1c4xA1 HIS 42 HB3 -0.06 0.22 -0.27 -0.04 3.20 3.04 1c4xA1 HIS 42 HD2 0.00 -0.00 -0.06 -0.04 6.97 6.86 1c4xA1 HIS 42 HE1 -0.07 0.09 -0.03 -0.04 7.75 7.69 1c4xA1 ALA 43 H -0.14 0.20 0.09 -0.55 8.40 8.00 1c4xA1 ALA 43 HA 0.16 0.03 0.34 -0.75 4.34 4.11 1c4xA1 ALA 43 HB3 0.22 0.10 -0.16 -0.04 1.41 1.53 1c4xA1 ALA 44 H -0.22 0.12 -0.15 -0.55 8.40 7.60 1c4xA1 ALA 44 HA -0.10 0.01 0.35 -0.75 4.34 3.85 1c4xA1 ALA 44 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 1c4xA1 SER 45 H -1.05 0.23 -0.21 -0.55 8.46 6.89 1c4xA1 SER 45 HA -0.31 0.07 0.45 -0.75 4.49 3.95 1c4xA1 SER 45 HB2 -0.35 0.01 0.03 -0.04 3.95 3.61 1c4xA1 SER 45 HB3 -0.17 -0.01 0.09 -0.04 3.93 3.80 1c4xA1 ASN 46 H -0.60 0.37 -0.08 -0.55 8.53 7.68 1c4xA1 ASN 46 HA -1.01 0.08 0.59 -0.75 4.76 3.67 1c4xA1 ASN 46 HB2 -0.78 0.09 0.11 -0.04 2.88 2.25 1c4xA1 ASN 46 HB3 -2.15 -0.01 -0.10 -0.04 2.79 0.49 1c4xA1 ASN 46 HD21 -0.33 0.03 -0.06 -0.04 7.03 6.62 1c4xA1 ASN 46 HD22 -0.63 -0.02 -0.17 -0.04 7.74 6.88 1c4xA1 TRP 47 H -0.29 0.34 -0.06 -0.55 7.97 7.41 1c4xA1 TRP 47 HA -0.28 0.26 1.10 -0.75 4.62 4.94 1c4xA1 TRP 47 HB2 -0.16 0.02 -0.16 -0.04 3.23 2.89 1c4xA1 TRP 47 HB3 -0.20 -0.01 -0.10 -0.04 3.23 2.88 1c4xA1 TRP 47 HD1 -0.09 0.02 -0.07 -0.04 7.22 7.03 1c4xA1 TRP 47 HE1 -0.01 -0.10 -0.34 -0.04 10.20 9.71 1c4xA1 TRP 47 HE3 -0.23 0.01 -0.14 -0.04 7.59 7.20 1c4xA1 TRP 47 HZ2 -0.05 0.12 -0.51 -0.04 7.44 6.96 1c4xA1 TRP 47 HZ3 -0.08 -0.03 -0.16 -0.04 7.13 6.81 1c4xA1 TRP 47 HH2 -0.03 -0.03 -0.34 -0.04 7.19 6.75 1c4xA1 ARG 48 H -0.09 0.35 0.10 -0.55 8.46 8.27 1c4xA1 ARG 48 HA -0.03 -0.02 0.28 -0.75 4.34 3.81 1c4xA1 ARG 48 HB2 -0.05 -0.11 0.17 -0.04 1.90 1.87 1c4xA1 ARG 48 HB3 -0.10 0.16 0.16 -0.04 1.80 1.98 1c4xA1 ARG 48 HG2 -0.05 -0.00 -0.10 -0.04 1.67 1.48 1c4xA1 ARG 48 HG3 -0.05 -0.01 -0.35 -0.04 1.67 1.22 1c4xA1 ARG 48 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 1c4xA1 ARG 48 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1c4xA1 PRO 49 HA -0.11 0.05 0.40 -0.51 4.44 4.27 1c4xA1 PRO 49 HB2 -0.22 0.05 -0.06 -0.04 2.28 2.01 1c4xA1 PRO 49 HB3 -0.14 0.01 0.07 -0.04 2.02 1.92 1c4xA1 PRO 49 HG2 -0.19 0.07 -0.05 -0.04 2.03 1.83 1c4xA1 PRO 49 HG3 -0.13 0.01 0.01 -0.04 2.03 1.88 1c4xA1 PRO 49 HD2 -0.21 0.07 -0.54 -0.04 3.68 2.96 1c4xA1 PRO 49 HD3 -0.16 0.15 0.01 -0.04 3.65 3.62 1c4xA1 ILE 50 H -0.25 0.47 -0.24 -0.55 8.25 7.67 1c4xA1 ILE 50 HA -0.44 0.16 0.86 -0.75 4.18 4.01 1c4xA1 ILE 50 HB -2.19 -0.04 0.09 -0.04 1.89 -0.30 1c4xA1 ILE 50 HG12 -0.31 0.11 -0.53 -0.04 1.49 0.72 1c4xA1 ILE 50 HG13 -0.84 -0.05 -0.12 -0.04 1.21 0.16 1c4xA1 ILE 50 HG23 -0.70 0.02 -0.09 -0.04 0.93 0.13 1c4xA1 ILE 50 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 1c4xA1 ILE 51 H -0.12 0.45 -0.21 -0.55 8.25 7.83 1c4xA1 ILE 51 HA -0.07 0.03 0.31 -0.75 4.18 3.69 1c4xA1 ILE 51 HB -0.04 0.13 0.02 -0.04 1.89 1.96 1c4xA1 ILE 51 HG12 -0.04 -0.01 -0.22 -0.04 1.49 1.17 1c4xA1 ILE 51 HG13 -0.02 -0.00 -0.29 -0.04 1.21 0.85 1c4xA1 ILE 51 HG23 -0.06 -0.01 -0.27 -0.04 0.93 0.55 1c4xA1 ILE 51 HD13 -0.05 -0.02 -0.22 -0.04 0.88 0.54 1c4xA1 PRO 52 HA 0.02 0.03 0.29 -0.51 4.44 4.27 1c4xA1 PRO 52 HB2 0.03 0.05 -0.04 -0.04 2.28 2.27 1c4xA1 PRO 52 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 1c4xA1 PRO 52 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1c4xA1 PRO 52 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 1c4xA1 PRO 52 HD2 -0.07 0.17 -0.28 -0.04 3.68 3.47 1c4xA1 PRO 52 HD3 -0.04 0.22 0.08 -0.04 3.65 3.86 1c4xA1 ASP 53 H 0.05 0.17 -0.46 -0.55 8.40 7.62 1c4xA1 ASP 53 HA 0.15 0.06 0.34 -0.75 4.63 4.42 1c4xA1 ASP 53 HB2 0.38 0.14 0.04 -0.04 2.71 3.23 1c4xA1 ASP 53 HB3 0.37 -0.02 -0.00 -0.04 2.70 3.01 1c4xA1 LEU 54 H 0.12 0.35 -0.17 -0.55 8.37 8.12 1c4xA1 LEU 54 HA 0.35 0.06 0.46 -0.75 4.35 4.47 1c4xA1 LEU 54 HB2 0.05 0.05 0.10 -0.04 1.64 1.79 1c4xA1 LEU 54 HB3 0.11 0.02 -0.17 -0.04 1.64 1.56 1c4xA1 LEU 54 HG 0.08 0.00 -0.13 -0.04 1.64 1.55 1c4xA1 LEU 54 HD13 0.37 -0.01 -0.12 -0.04 0.93 1.13 1c4xA1 LEU 54 HD23 0.05 0.01 -0.12 -0.04 0.89 0.78 1c4xA1 ALA 55 H 0.08 0.71 -0.09 -0.55 8.40 8.54 1c4xA1 ALA 55 HA 0.08 0.35 0.37 -0.75 4.34 4.38 1c4xA1 ALA 55 HB3 0.03 -0.04 -0.06 -0.04 1.41 1.30 1c4xA1 GLU 56 H 0.10 0.27 -0.65 -0.55 8.60 7.78 1c4xA1 GLU 56 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 1c4xA1 GLU 56 HB2 0.08 0.10 0.10 -0.04 2.09 2.34 1c4xA1 GLU 56 HB3 0.06 0.01 -0.04 -0.04 1.99 1.98 1c4xA1 GLU 56 HG2 0.03 -0.05 0.00 -0.04 2.34 2.28 1c4xA1 GLU 56 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 1c4xA1 ASN 57 H 0.05 0.32 -0.17 -0.55 8.53 8.19 1c4xA1 ASN 57 HA -0.18 0.16 0.97 -0.75 4.76 4.95 1c4xA1 ASN 57 HB2 -0.56 0.03 0.01 -0.04 2.88 2.31 1c4xA1 ASN 57 HB3 -0.61 -0.02 0.09 -0.04 2.79 2.21 1c4xA1 ASN 57 HD21 0.02 -0.06 -0.08 -0.04 7.03 6.87 1c4xA1 ASN 57 HD22 0.08 0.05 -0.04 -0.04 7.74 7.79 1c4xA1 PHE 58 H 0.13 0.37 0.12 -0.55 8.34 8.41 1c4xA1 PHE 58 HA 0.05 0.26 1.03 -0.75 4.62 5.21 1c4xA1 PHE 58 HB2 0.04 -0.09 -0.22 -0.04 3.15 2.84 1c4xA1 PHE 58 HB3 0.01 0.13 -0.19 -0.04 3.06 2.97 1c4xA1 PHE 58 HD2 0.10 0.11 -0.09 -0.04 7.28 7.36 1c4xA1 PHE 58 HE2 0.21 -0.00 -0.11 -0.04 7.38 7.43 1c4xA1 PHE 58 HZ 0.24 -0.01 -0.07 -0.04 7.32 7.44 1c4xA1 PHE 59 H 0.26 0.90 0.03 -0.55 8.34 8.98 1c4xA1 PHE 59 HA -0.03 0.04 0.57 -0.75 4.62 4.44 1c4xA1 PHE 59 HB2 -0.05 0.16 -0.13 -0.04 3.15 3.09 1c4xA1 PHE 59 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.90 1c4xA1 PHE 59 HD2 -0.13 -0.03 -0.32 -0.04 7.28 6.76 1c4xA1 PHE 59 HE2 -0.40 -0.04 -0.11 -0.04 7.38 6.78 1c4xA1 PHE 59 HZ -0.73 -0.06 -0.07 -0.04 7.32 6.41 1c4xA1 VAL 60 H -0.32 0.69 0.29 -0.55 8.24 8.35 1c4xA1 VAL 60 HA -0.30 0.23 0.89 -0.75 4.13 4.20 1c4xA1 VAL 60 HB -0.20 -0.08 0.01 -0.04 2.12 1.81 1c4xA1 VAL 60 HG13 -0.22 -0.03 -0.20 -0.04 0.97 0.49 1c4xA1 VAL 60 HG23 -0.02 0.06 -0.31 -0.04 0.95 0.64 1c4xA1 VAL 61 H -0.35 0.66 0.32 -0.55 8.24 8.32 1c4xA1 VAL 61 HA -0.42 0.22 1.04 -0.75 4.13 4.22 1c4xA1 VAL 61 HB -0.26 -0.06 0.15 -0.04 2.12 1.91 1c4xA1 VAL 61 HG13 -0.30 -0.01 -0.15 -0.04 0.97 0.47 1c4xA1 VAL 61 HG23 -0.69 0.05 -0.30 -0.04 0.95 -0.04 1c4xA1 ALA 62 H -0.18 0.77 0.21 -0.55 8.40 8.65 1c4xA1 ALA 62 HA -0.18 0.31 1.14 -0.75 4.34 4.86 1c4xA1 ALA 62 HB3 -0.10 -0.04 0.05 -0.04 1.41 1.28 1c4xA1 PRO 63 HA 0.11 0.14 0.81 -0.51 4.44 4.99 1c4xA1 PRO 63 HB2 0.11 0.04 -0.15 -0.04 2.28 2.25 1c4xA1 PRO 63 HB3 0.06 0.06 -0.07 -0.04 2.02 2.03 1c4xA1 PRO 63 HG2 0.05 -0.06 -0.05 -0.04 2.03 1.93 1c4xA1 PRO 63 HG3 0.03 0.08 -0.05 -0.04 2.03 2.04 1c4xA1 PRO 63 HD2 -0.03 0.36 0.34 -0.04 3.68 4.31 1c4xA1 PRO 63 HD3 -0.07 0.25 -0.07 -0.04 3.65 3.72 1c4xA1 ASP 64 H 0.23 0.71 0.27 -0.55 8.40 9.07 1c4xA1 ASP 64 HA 0.42 -0.16 0.67 -0.75 4.63 4.81 1c4xA1 ASP 64 HB2 0.28 0.03 0.23 -0.04 2.71 3.21 1c4xA1 ASP 64 HB3 0.25 0.25 -0.13 -0.04 2.70 3.03 1c4xA1 LEU 65 H 0.45 0.08 0.03 -0.55 8.37 8.39 1c4xA1 LEU 65 HA 0.14 0.05 0.37 -0.75 4.35 4.16 1c4xA1 LEU 65 HB2 0.10 -0.01 0.00 -0.04 1.64 1.68 1c4xA1 LEU 65 HB3 0.12 0.05 0.01 -0.04 1.64 1.78 1c4xA1 LEU 65 HG -0.12 0.01 0.01 -0.04 1.64 1.50 1c4xA1 LEU 65 HD13 -0.29 -0.01 -0.04 -0.04 0.93 0.55 1c4xA1 LEU 65 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1c4xA1 ILE 66 H 0.14 0.07 0.13 -0.55 8.25 8.03 1c4xA1 ILE 66 HA 0.02 0.12 0.32 -0.75 4.18 3.88 1c4xA1 ILE 66 HB 0.22 -0.04 0.02 -0.04 1.89 2.04 1c4xA1 ILE 66 HG12 0.12 -0.09 0.06 -0.04 1.49 1.53 1c4xA1 ILE 66 HG13 0.11 -0.02 -0.08 -0.04 1.21 1.18 1c4xA1 ILE 66 HG23 0.13 0.07 0.00 -0.04 0.93 1.10 1c4xA1 ILE 66 HD13 0.08 0.06 -0.00 -0.04 0.88 0.98 1c4xA1 GLY 67 H -0.36 0.21 0.07 -0.55 8.43 7.81 1c4xA1 GLY 67 HA2 -0.50 -0.02 0.33 -0.51 4.01 3.31 1c4xA1 GLY 67 HA3 -0.64 0.13 0.73 -0.51 4.01 3.72 1c4xA1 PHE 68 H 0.00 0.55 -0.18 -0.55 8.34 8.16 1c4xA1 PHE 68 HA -0.01 0.16 0.93 -0.75 4.62 4.95 1c4xA1 PHE 68 HB2 0.23 0.01 -0.07 -0.04 3.15 3.27 1c4xA1 PHE 68 HB3 0.08 0.14 0.10 -0.04 3.06 3.34 1c4xA1 PHE 68 HD2 0.09 0.08 -0.09 -0.04 7.28 7.32 1c4xA1 PHE 68 HE2 0.10 0.02 -0.07 -0.04 7.38 7.38 1c4xA1 PHE 68 HZ 0.13 -0.15 -0.02 -0.04 7.32 7.23 1c4xA1 GLY 69 H 0.21 0.20 0.13 -0.55 8.43 8.42 1c4xA1 GLY 69 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1c4xA1 GLY 69 HA3 0.14 -0.11 0.39 -0.51 4.01 3.92 1c4xA1 GLN 70 H -0.03 0.05 0.13 -0.55 8.47 8.08 1c4xA1 GLN 70 HA 0.10 0.24 0.75 -0.75 4.36 4.69 1c4xA1 GLN 70 HB2 -0.54 -0.06 0.07 -0.04 2.15 1.59 1c4xA1 GLN 70 HB3 -0.06 0.03 0.17 -0.04 2.02 2.11 1c4xA1 GLN 70 HG2 -0.12 0.03 -0.00 -0.04 2.40 2.27 1c4xA1 GLN 70 HG3 -0.11 -0.01 -0.17 -0.04 2.39 2.07 1c4xA1 GLN 70 HE21 -0.20 0.00 -0.03 -0.04 6.97 6.70 1c4xA1 GLN 70 HE22 -0.20 -0.10 -0.03 -0.04 7.69 7.33 1c4xA1 SER 71 H 0.14 0.25 -0.27 -0.55 8.46 8.03 1c4xA1 SER 71 HA 0.18 -0.07 0.67 -0.75 4.49 4.52 1c4xA1 SER 71 HB2 0.11 0.18 0.01 -0.04 3.95 4.21 1c4xA1 SER 71 HB3 0.10 0.11 0.11 -0.04 3.93 4.21 1c4xA1 GLU 72 H 0.12 0.75 0.28 -0.55 8.60 9.20 1c4xA1 GLU 72 HA 0.22 0.03 0.46 -0.75 4.29 4.24 1c4xA1 GLU 72 HB2 0.11 -0.05 0.22 -0.04 2.09 2.32 1c4xA1 GLU 72 HB3 0.10 -0.07 0.16 -0.04 1.99 2.15 1c4xA1 GLU 72 HG2 0.12 0.11 -0.11 -0.04 2.34 2.42 1c4xA1 GLU 72 HG3 0.13 -0.01 0.09 -0.04 2.34 2.52 1c4xA1 TYR 73 H 0.43 0.10 0.17 -0.55 8.29 8.44 1c4xA1 TYR 73 HA 0.17 0.08 0.69 -0.75 4.56 4.75 1c4xA1 TYR 73 HB2 0.14 -0.06 0.08 -0.04 3.06 3.18 1c4xA1 TYR 73 HB3 0.31 0.13 0.02 -0.04 2.98 3.40 1c4xA1 TYR 73 HD2 0.11 -0.01 0.02 -0.04 7.15 7.22 1c4xA1 TYR 73 HE2 -0.02 0.06 -0.05 -0.04 6.85 6.79 1c4xA1 PRO 74 HA 0.11 0.04 0.52 -0.51 4.44 4.60 1c4xA1 PRO 74 HB2 0.04 0.08 0.06 -0.04 2.28 2.43 1c4xA1 PRO 74 HB3 0.03 -0.03 0.08 -0.04 2.02 2.07 1c4xA1 PRO 74 HG2 0.34 0.15 -0.01 -0.04 2.03 2.46 1c4xA1 PRO 74 HG3 -0.06 -0.02 0.06 -0.04 2.03 1.97 1c4xA1 PRO 74 HD2 0.44 0.08 0.17 -0.04 3.68 4.32 1c4xA1 PRO 74 HD3 0.19 0.11 0.18 -0.04 3.65 4.09 1c4xA1 GLU 75 H 0.04 0.06 0.14 -0.55 8.60 8.30 1c4xA1 GLU 75 HA -0.01 0.09 0.40 -0.75 4.29 4.01 1c4xA1 GLU 75 HB2 -0.02 -0.09 0.14 -0.04 2.09 2.08 1c4xA1 GLU 75 HB3 -0.03 0.01 0.03 -0.04 1.99 1.95 1c4xA1 GLU 75 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 1c4xA1 GLU 75 HG3 0.01 -0.01 0.10 -0.04 2.34 2.39 1c4xA1 THR 76 H -0.02 0.02 -0.01 -0.55 8.28 7.73 1c4xA1 THR 76 HA -0.14 0.19 0.77 -0.75 4.39 4.46 1c4xA1 THR 76 HB -0.03 0.01 -0.05 -0.04 4.32 4.22 1c4xA1 THR 76 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.06 1c4xA1 TYR 77 H 0.04 0.14 0.05 -0.55 8.29 7.97 1c4xA1 TYR 77 HA -0.11 0.23 0.88 -0.75 4.56 4.81 1c4xA1 TYR 77 HB2 0.08 -0.05 0.14 -0.04 3.06 3.19 1c4xA1 TYR 77 HB3 0.24 0.08 0.01 -0.04 2.98 3.27 1c4xA1 TYR 77 HD2 0.09 0.08 -0.30 -0.04 7.15 6.98 1c4xA1 TYR 77 HE2 0.16 0.04 -0.08 -0.04 6.85 6.93 1c4xA1 PRO 78 HA -0.11 -0.04 0.35 -0.51 4.44 4.12 1c4xA1 PRO 78 HB2 -0.62 0.05 -0.08 -0.04 2.28 1.60 1c4xA1 PRO 78 HB3 -0.36 -0.02 0.08 -0.04 2.02 1.67 1c4xA1 PRO 78 HG2 -2.69 0.05 -0.01 -0.04 2.03 -0.67 1c4xA1 PRO 78 HG3 -0.96 0.03 -0.04 -0.04 2.03 1.02 1c4xA1 PRO 78 HD2 -0.58 0.17 0.29 -0.04 3.68 3.52 1c4xA1 PRO 78 HD3 -0.32 0.16 0.01 -0.04 3.65 3.46 1c4xA1 GLY 79 H 0.02 0.03 0.19 -0.55 8.43 8.13 1c4xA1 GLY 79 HA2 0.15 0.27 0.72 -0.51 4.01 4.64 1c4xA1 GLY 79 HA3 0.09 0.00 0.34 -0.51 4.01 3.94 1c4xA1 HIS 80 H 0.13 -0.04 0.03 -0.55 8.41 7.98 1c4xA1 HIS 80 HA 0.11 0.33 0.91 -0.75 4.63 5.22 1c4xA1 HIS 80 HB2 0.03 0.04 0.07 -0.04 3.26 3.37 1c4xA1 HIS 80 HB3 0.02 -0.14 0.11 -0.04 3.20 3.15 1c4xA1 HIS 80 HD2 0.03 0.03 0.02 -0.04 6.97 7.01 1c4xA1 HIS 80 HE1 0.05 0.05 0.03 -0.04 7.75 7.84 1c4xA1 ILE 81 H 0.05 0.41 0.12 -0.55 8.25 8.29 1c4xA1 ILE 81 HA 0.58 0.09 0.26 -0.75 4.18 4.36 1c4xA1 ILE 81 HB 0.13 0.24 -0.20 -0.04 1.89 2.01 1c4xA1 ILE 81 HG12 0.11 0.03 -0.10 -0.04 1.49 1.49 1c4xA1 ILE 81 HG13 0.20 -0.08 -0.12 -0.04 1.21 1.16 1c4xA1 ILE 81 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 1c4xA1 ILE 81 HD13 0.14 0.01 -0.03 -0.04 0.88 0.95 1c4xA1 MET 82 H 0.80 0.11 -0.36 -0.55 8.47 8.47 1c4xA1 MET 82 HA 0.17 0.10 0.30 -0.75 4.52 4.33 1c4xA1 MET 82 HB2 0.07 0.01 0.03 -0.04 2.15 2.22 1c4xA1 MET 82 HB3 -0.13 0.01 -0.11 -0.04 2.03 1.76 1c4xA1 MET 82 HG2 -0.03 0.02 -0.04 -0.04 2.63 2.54 1c4xA1 MET 82 HG3 0.06 -0.02 0.03 -0.04 2.56 2.59 1c4xA1 MET 82 HE3 -0.08 -0.02 -0.02 -0.04 2.10 1.94 1c4xA1 SER 83 H 0.11 0.46 -0.31 -0.55 8.46 8.17 1c4xA1 SER 83 HA -0.05 0.06 0.48 -0.75 4.49 4.22 1c4xA1 SER 83 HB2 -0.37 0.09 0.06 -0.04 3.95 3.69 1c4xA1 SER 83 HB3 -0.21 0.00 0.06 -0.04 3.93 3.74 1c4xA1 TRP 84 H 0.11 0.30 -0.16 -0.55 7.97 7.67 1c4xA1 TRP 84 HA 0.03 0.03 0.36 -0.75 4.62 4.28 1c4xA1 TRP 84 HB2 0.07 0.24 0.13 -0.04 3.23 3.63 1c4xA1 TRP 84 HB3 0.05 0.00 -0.03 -0.04 3.23 3.21 1c4xA1 TRP 84 HD1 0.06 -0.07 -0.18 -0.04 7.22 6.99 1c4xA1 TRP 84 HE1 0.01 0.20 -0.24 -0.04 10.20 10.13 1c4xA1 TRP 84 HE3 -0.04 -0.01 -0.07 -0.04 7.59 7.42 1c4xA1 TRP 84 HZ2 -0.17 0.06 -0.09 -0.04 7.44 7.20 1c4xA1 TRP 84 HZ3 -0.18 -0.04 -0.09 -0.04 7.13 6.78 1c4xA1 TRP 84 HH2 -0.55 0.01 -0.00 -0.04 7.19 6.60 1c4xA1 VAL 85 H 0.24 0.34 -0.33 -0.55 8.24 7.94 1c4xA1 VAL 85 HA 0.16 0.03 0.44 -0.75 4.13 4.01 1c4xA1 VAL 85 HB 0.12 0.10 0.07 -0.04 2.12 2.37 1c4xA1 VAL 85 HG13 0.08 -0.00 -0.16 -0.04 0.97 0.84 1c4xA1 VAL 85 HG23 0.16 0.05 -0.09 -0.04 0.95 1.03 1c4xA1 GLY 86 H 0.07 0.56 -0.09 -0.55 8.43 8.42 1c4xA1 GLY 86 HA2 0.05 0.04 0.41 -0.51 4.01 4.01 1c4xA1 GLY 86 HA3 0.03 0.06 0.33 -0.51 4.01 3.93 1c4xA1 MET 87 H 0.06 0.52 -0.23 -0.55 8.47 8.27 1c4xA1 MET 87 HA 0.04 0.01 0.42 -0.75 4.52 4.24 1c4xA1 MET 87 HB2 0.10 0.15 0.15 -0.04 2.15 2.52 1c4xA1 MET 87 HB3 0.09 -0.03 -0.01 -0.04 2.03 2.03 1c4xA1 MET 87 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.57 1c4xA1 MET 87 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.51 1c4xA1 MET 87 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1c4xA1 ARG 88 H 0.14 0.51 -0.12 -0.55 8.46 8.42 1c4xA1 ARG 88 HA 0.10 -0.04 0.51 -0.75 4.34 4.16 1c4xA1 ARG 88 HB2 0.11 0.09 0.11 -0.04 1.90 2.17 1c4xA1 ARG 88 HB3 0.09 -0.08 0.08 -0.04 1.80 1.86 1c4xA1 ARG 88 HG2 0.18 -0.15 0.06 -0.04 1.67 1.71 1c4xA1 ARG 88 HG3 0.22 0.56 0.16 -0.04 1.67 2.57 1c4xA1 ARG 88 HD2 0.12 -0.09 -0.04 -0.04 3.22 3.17 1c4xA1 ARG 88 HD3 0.21 0.09 -0.13 -0.04 3.22 3.35 1c4xA1 VAL 89 H 0.08 0.50 -0.31 -0.55 8.24 7.96 1c4xA1 VAL 89 HA 0.07 0.03 0.42 -0.75 4.13 3.90 1c4xA1 VAL 89 HB 0.06 0.11 0.19 -0.04 2.12 2.44 1c4xA1 VAL 89 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 1c4xA1 VAL 89 HG23 0.05 0.01 -0.04 -0.04 0.95 0.94 1c4xA1 GLU 90 H 0.06 0.50 -0.12 -0.55 8.60 8.49 1c4xA1 GLU 90 HA 0.06 0.03 0.45 -0.75 4.29 4.07 1c4xA1 GLU 90 HB2 0.05 0.12 0.24 -0.04 2.09 2.46 1c4xA1 GLU 90 HB3 0.04 -0.09 0.04 -0.04 1.99 1.95 1c4xA1 GLU 90 HG2 0.04 0.18 0.09 -0.04 2.34 2.61 1c4xA1 GLU 90 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 1c4xA1 GLN 91 H 0.07 0.62 -0.04 -0.55 8.47 8.58 1c4xA1 GLN 91 HA 0.07 0.19 0.46 -0.75 4.36 4.32 1c4xA1 GLN 91 HB2 0.08 -0.00 0.12 -0.04 2.15 2.31 1c4xA1 GLN 91 HB3 0.09 -0.00 0.24 -0.04 2.02 2.30 1c4xA1 GLN 91 HG2 0.09 0.03 -0.44 -0.04 2.40 2.03 1c4xA1 GLN 91 HG3 0.09 0.04 -0.06 -0.04 2.39 2.42 1c4xA1 GLN 91 HE21 0.13 0.26 -0.03 -0.04 6.97 7.29 1c4xA1 GLN 91 HE22 0.12 -0.04 -0.09 -0.04 7.69 7.63 1c4xA1 ILE 92 H 0.08 0.57 -0.15 -0.55 8.25 8.20 1c4xA1 ILE 92 HA 0.08 0.00 0.36 -0.75 4.18 3.87 1c4xA1 ILE 92 HB 0.11 0.12 0.12 -0.04 1.89 2.19 1c4xA1 ILE 92 HG12 0.06 0.28 0.11 -0.04 1.49 1.89 1c4xA1 ILE 92 HG13 0.04 -0.05 -0.04 -0.04 1.21 1.12 1c4xA1 ILE 92 HG23 0.14 -0.00 -0.16 -0.04 0.93 0.87 1c4xA1 ILE 92 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 1c4xA1 LEU 93 H 0.10 0.45 -0.19 -0.55 8.37 8.18 1c4xA1 LEU 93 HA 0.07 0.08 0.40 -0.75 4.35 4.15 1c4xA1 LEU 93 HB2 0.07 0.08 0.18 -0.04 1.64 1.94 1c4xA1 LEU 93 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 1c4xA1 LEU 93 HG 0.15 0.03 0.06 -0.04 1.64 1.84 1c4xA1 LEU 93 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.92 1c4xA1 LEU 93 HD23 0.02 0.00 0.01 -0.04 0.89 0.89 1c4xA1 GLY 94 H 0.07 0.70 -0.17 -0.55 8.43 8.49 1c4xA1 GLY 94 HA2 0.06 -0.02 0.38 -0.51 4.01 3.91 1c4xA1 GLY 94 HA3 0.06 0.08 0.08 -0.51 4.01 3.72 1c4xA1 LEU 95 H 0.09 0.49 -0.30 -0.55 8.37 8.11 1c4xA1 LEU 95 HA 0.09 0.06 0.49 -0.75 4.35 4.23 1c4xA1 LEU 95 HB2 0.09 0.23 0.15 -0.04 1.64 2.07 1c4xA1 LEU 95 HB3 0.13 0.05 -0.04 -0.04 1.64 1.74 1c4xA1 LEU 95 HG 0.08 -0.06 -0.08 -0.04 1.64 1.54 1c4xA1 LEU 95 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1c4xA1 LEU 95 HD23 0.13 0.01 -0.07 -0.04 0.89 0.92 1c4xA1 MET 96 H 0.11 0.48 -0.15 -0.55 8.47 8.36 1c4xA1 MET 96 HA 0.19 -0.00 0.40 -0.75 4.52 4.35 1c4xA1 MET 96 HB2 0.05 0.06 0.18 -0.04 2.15 2.40 1c4xA1 MET 96 HB3 0.01 0.19 -0.05 -0.04 2.03 2.14 1c4xA1 MET 96 HG2 0.01 -0.01 -0.09 -0.04 2.63 2.51 1c4xA1 MET 96 HG3 0.07 -0.08 -0.06 -0.04 2.56 2.45 1c4xA1 MET 96 HE3 -0.41 0.04 -0.16 -0.04 2.10 1.52 1c4xA1 ASN 97 H 0.07 0.48 -0.18 -0.55 8.53 8.36 1c4xA1 ASN 97 HA 0.02 0.04 0.35 -0.75 4.76 4.42 1c4xA1 ASN 97 HB2 0.05 0.09 0.17 -0.04 2.88 3.15 1c4xA1 ASN 97 HB3 0.02 -0.07 -0.02 -0.04 2.79 2.68 1c4xA1 ASN 97 HD21 0.02 -0.06 -0.08 -0.04 7.03 6.87 1c4xA1 ASN 97 HD22 0.03 -0.08 -0.05 -0.04 7.74 7.60 1c4xA1 HIS 98 H 0.13 0.51 -0.16 -0.55 8.41 8.33 1c4xA1 HIS 98 HA -0.06 -0.06 0.36 -0.75 4.63 4.12 1c4xA1 HIS 98 HB2 -0.08 0.20 0.27 -0.04 3.26 3.62 1c4xA1 HIS 98 HB3 -0.18 0.11 0.19 -0.04 3.20 3.28 1c4xA1 HIS 98 HD2 -1.97 0.03 -0.24 -0.04 6.97 4.74 1c4xA1 HIS 98 HE1 -0.04 -0.08 0.03 -0.04 7.75 7.62 1c4xA1 PHE 99 H 0.22 0.36 -0.37 -0.55 8.34 8.00 1c4xA1 PHE 99 HA -0.06 0.04 0.52 -0.75 4.62 4.36 1c4xA1 PHE 99 HB2 0.09 0.09 0.09 -0.04 3.15 3.37 1c4xA1 PHE 99 HB3 0.06 -0.03 0.08 -0.04 3.06 3.12 1c4xA1 PHE 99 HD2 0.07 0.15 -0.00 -0.04 7.28 7.45 1c4xA1 PHE 99 HE2 -0.15 -0.06 -0.08 -0.04 7.38 7.05 1c4xA1 PHE 99 HZ -1.61 -0.06 -0.11 -0.04 7.32 5.50 1c4xA1 GLY 100 H 0.03 0.51 -0.42 -0.55 8.43 8.01 1c4xA1 GLY 100 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.75 1c4xA1 GLY 100 HA3 -0.02 -0.01 0.43 -0.51 4.01 3.90 1c4xA1 ILE 101 H 0.09 0.39 -0.25 -0.55 8.25 7.93 1c4xA1 ILE 101 HA -0.02 0.07 0.57 -0.75 4.18 4.05 1c4xA1 ILE 101 HB 0.05 -0.04 0.06 -0.04 1.89 1.93 1c4xA1 ILE 101 HG12 0.04 0.04 -0.04 -0.04 1.49 1.49 1c4xA1 ILE 101 HG13 0.07 0.09 -0.19 -0.04 1.21 1.13 1c4xA1 ILE 101 HG23 -0.04 -0.01 -0.34 -0.04 0.93 0.51 1c4xA1 ILE 101 HD13 0.17 -0.02 -0.07 -0.04 0.88 0.92 1c4xA1 GLU 102 H -0.05 0.15 0.18 -0.55 8.60 8.34 1c4xA1 GLU 102 HA -0.06 0.07 0.50 -0.75 4.29 4.05 1c4xA1 GLU 102 HB2 -0.05 0.02 -0.02 -0.04 2.09 1.99 1c4xA1 GLU 102 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 1c4xA1 GLU 102 HG2 -0.04 0.11 0.22 -0.04 2.34 2.59 1c4xA1 GLU 102 HG3 -0.05 -0.05 0.17 -0.04 2.34 2.37 1c4xA1 LYS 103 H -0.08 0.08 0.12 -0.55 8.42 7.99 1c4xA1 LYS 103 HA -0.17 0.49 0.88 -0.75 4.32 4.77 1c4xA1 LYS 103 HB2 -0.07 -0.01 -0.11 -0.04 1.87 1.65 1c4xA1 LYS 103 HB3 -0.08 -0.09 0.03 -0.04 1.79 1.62 1c4xA1 LYS 103 HG2 -0.04 -0.09 -0.19 -0.04 1.46 1.10 1c4xA1 LYS 103 HG3 -0.06 -0.02 -0.25 -0.04 1.46 1.09 1c4xA1 LYS 103 HD2 0.03 0.07 -0.45 -0.04 1.69 1.30 1c4xA1 LYS 103 HD3 -0.05 0.38 -0.12 -0.04 1.68 1.85 1c4xA1 LYS 103 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 1c4xA1 LYS 103 HE3 -0.02 -0.10 -0.07 -0.04 2.99 2.75 1c4xA1 SER 104 H -0.14 0.59 0.34 -0.55 8.46 8.71 1c4xA1 SER 104 HA -0.19 0.10 0.82 -0.75 4.49 4.47 1c4xA1 SER 104 HB2 -0.05 -0.00 -0.15 -0.04 3.95 3.70 1c4xA1 SER 104 HB3 -0.04 0.05 -0.13 -0.04 3.93 3.76 1c4xA1 HIS 105 H -0.30 0.78 0.33 -0.55 8.41 8.68 1c4xA1 HIS 105 HA -0.10 0.01 0.84 -0.75 4.63 4.63 1c4xA1 HIS 105 HB2 -0.77 0.04 0.24 -0.04 3.26 2.73 1c4xA1 HIS 105 HB3 -1.06 0.04 0.10 -0.04 3.20 2.24 1c4xA1 HIS 105 HD2 -0.78 -0.01 -0.07 -0.04 6.97 6.06 1c4xA1 HIS 105 HE1 -0.02 0.06 0.04 -0.04 7.75 7.79 1c4xA1 ILE 106 H 0.07 0.63 0.37 -0.55 8.25 8.77 1c4xA1 ILE 106 HA -0.06 0.17 1.11 -0.75 4.18 4.65 1c4xA1 ILE 106 HB -0.07 0.07 -0.23 -0.04 1.89 1.62 1c4xA1 ILE 106 HG12 -0.15 -0.10 -0.21 -0.04 1.49 1.00 1c4xA1 ILE 106 HG13 -0.12 0.07 0.05 -0.04 1.21 1.17 1c4xA1 ILE 106 HG23 -0.22 -0.01 -0.05 -0.04 0.93 0.61 1c4xA1 ILE 106 HD13 -0.41 -0.00 -0.10 -0.04 0.88 0.33 1c4xA1 VAL 107 H -0.11 0.69 0.34 -0.55 8.24 8.60 1c4xA1 VAL 107 HA 0.07 0.30 1.03 -0.75 4.13 4.78 1c4xA1 VAL 107 HB -0.24 -0.01 0.06 -0.04 2.12 1.90 1c4xA1 VAL 107 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.74 1c4xA1 VAL 107 HG23 0.25 -0.01 -0.28 -0.04 0.95 0.87 1c4xA1 GLY 108 H 0.08 0.51 0.35 -0.55 8.43 8.83 1c4xA1 GLY 108 HA2 0.15 0.20 0.98 -0.51 4.01 4.84 1c4xA1 GLY 108 HA3 0.07 0.06 -0.04 -0.51 4.01 3.59 1c4xA1 ASN 109 H 0.23 0.66 0.14 -0.55 8.53 9.02 1c4xA1 ASN 109 HA 0.09 0.23 0.98 -0.75 4.76 5.31 1c4xA1 ASN 109 HB2 0.11 0.03 -0.08 -0.04 2.88 2.89 1c4xA1 ASN 109 HB3 0.05 0.02 0.08 -0.04 2.79 2.91 1c4xA1 ASN 109 HD21 -0.13 0.10 0.08 -0.04 7.03 7.04 1c4xA1 ASN 109 HD22 -0.17 -0.07 0.01 -0.04 7.74 7.47 1c4xA1 SER 110 H 0.03 0.58 -0.00 -0.55 8.46 8.52 1c4xA1 SER 110 HA 0.11 0.41 0.44 -0.75 4.49 4.70 1c4xA1 SER 110 HB2 0.17 0.10 -0.03 -0.04 3.95 4.15 1c4xA1 SER 110 HB3 0.12 0.04 0.08 -0.04 3.93 4.13 1c4xA1 MET 111 H 0.08 0.10 0.37 -0.55 8.47 8.47 1c4xA1 MET 111 HA 0.06 0.06 0.51 -0.75 4.52 4.40 1c4xA1 MET 111 HB2 0.05 -0.17 0.24 -0.04 2.15 2.22 1c4xA1 MET 111 HB3 0.05 0.13 -0.07 -0.04 2.03 2.11 1c4xA1 MET 111 HG2 0.05 -0.02 0.06 -0.04 2.63 2.68 1c4xA1 MET 111 HG3 0.09 0.06 0.02 -0.04 2.56 2.68 1c4xA1 MET 111 HE3 0.05 0.02 -0.03 -0.04 2.10 2.11 1c4xA1 GLY 112 H 0.04 0.53 -0.10 -0.55 8.43 8.36 1c4xA1 GLY 112 HA2 -0.00 0.06 0.39 -0.51 4.01 3.95 1c4xA1 GLY 112 HA3 0.04 0.32 0.20 -0.51 4.01 4.07 1c4xA1 GLY 113 H 0.06 0.25 -1.06 -0.55 8.43 7.13 1c4xA1 GLY 113 HA2 0.04 0.13 0.38 -0.51 4.01 4.05 1c4xA1 GLY 113 HA3 0.06 -0.00 0.10 -0.51 4.01 3.66 1c4xA1 ALA 114 H 0.05 0.24 -0.14 -0.55 8.40 7.99 1c4xA1 ALA 114 HA 0.04 0.06 0.41 -0.75 4.34 4.10 1c4xA1 ALA 114 HB3 0.05 0.05 0.05 -0.04 1.41 1.53 1c4xA1 VAL 115 H 0.03 0.39 -0.22 -0.55 8.24 7.90 1c4xA1 VAL 115 HA 0.03 0.04 0.32 -0.75 4.13 3.77 1c4xA1 VAL 115 HB 0.01 0.08 0.04 -0.04 2.12 2.20 1c4xA1 VAL 115 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1c4xA1 VAL 115 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 1c4xA1 THR 116 H -0.02 0.35 -0.40 -0.55 8.28 7.67 1c4xA1 THR 116 HA -0.17 0.04 0.32 -0.75 4.39 3.83 1c4xA1 THR 116 HB -0.03 0.02 0.13 -0.04 4.32 4.40 1c4xA1 THR 116 HG23 -0.14 0.00 -0.22 -0.04 1.22 0.82 1c4xA1 LEU 117 H -0.02 0.55 -0.19 -0.55 8.37 8.17 1c4xA1 LEU 117 HA -0.04 0.04 0.36 -0.75 4.35 3.95 1c4xA1 LEU 117 HB2 0.02 0.10 0.20 -0.04 1.64 1.91 1c4xA1 LEU 117 HB3 0.03 0.02 -0.05 -0.04 1.64 1.60 1c4xA1 LEU 117 HG 0.05 0.03 -0.01 -0.04 1.64 1.67 1c4xA1 LEU 117 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 1c4xA1 LEU 117 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.84 1c4xA1 GLN 118 H -0.00 0.43 -0.20 -0.55 8.47 8.16 1c4xA1 GLN 118 HA 0.02 0.03 0.39 -0.75 4.36 4.05 1c4xA1 GLN 118 HB2 0.02 0.09 0.15 -0.04 2.15 2.37 1c4xA1 GLN 118 HB3 0.03 -0.03 -0.08 -0.04 2.02 1.90 1c4xA1 GLN 118 HG2 0.04 0.06 -0.01 -0.04 2.40 2.44 1c4xA1 GLN 118 HG3 0.05 -0.07 -0.06 -0.04 2.39 2.26 1c4xA1 GLN 118 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1c4xA1 GLN 118 HE22 0.04 0.06 -0.06 -0.04 7.69 7.69 1c4xA1 LEU 119 H -0.05 0.57 -0.16 -0.55 8.37 8.18 1c4xA1 LEU 119 HA 0.07 -0.02 0.39 -0.75 4.35 4.04 1c4xA1 LEU 119 HB2 -0.25 0.12 0.16 -0.04 1.64 1.63 1c4xA1 LEU 119 HB3 -0.42 0.04 -0.08 -0.04 1.64 1.14 1c4xA1 LEU 119 HG 0.03 -0.07 0.04 -0.04 1.64 1.60 1c4xA1 LEU 119 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1c4xA1 LEU 119 HD23 0.31 0.01 0.01 -0.04 0.89 1.18 1c4xA1 VAL 120 H -0.20 0.52 -0.15 -0.55 8.24 7.86 1c4xA1 VAL 120 HA 0.11 0.13 0.19 -0.75 4.13 3.80 1c4xA1 VAL 120 HB -0.60 0.01 0.02 -0.04 2.12 1.51 1c4xA1 VAL 120 HG13 -0.45 0.08 -0.04 -0.04 0.97 0.52 1c4xA1 VAL 120 HG23 -0.12 0.02 -0.12 -0.04 0.95 0.69 1c4xA1 VAL 121 H 0.01 0.26 -0.55 -0.55 8.24 7.41 1c4xA1 VAL 121 HA 0.08 0.05 0.50 -0.75 4.13 4.00 1c4xA1 VAL 121 HB 0.03 0.09 0.19 -0.04 2.12 2.39 1c4xA1 VAL 121 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.74 1c4xA1 VAL 121 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 1c4xA1 GLU 122 H 0.07 0.56 -0.02 -0.55 8.60 8.66 1c4xA1 GLU 122 HA 0.06 0.02 0.55 -0.75 4.29 4.17 1c4xA1 GLU 122 HB2 0.08 0.11 0.17 -0.04 2.09 2.41 1c4xA1 GLU 122 HB3 0.07 -0.06 -0.02 -0.04 1.99 1.93 1c4xA1 GLU 122 HG2 0.04 -0.05 0.02 -0.04 2.34 2.32 1c4xA1 GLU 122 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 1c4xA1 ALA 123 H 0.17 0.80 -0.01 -0.55 8.40 8.81 1c4xA1 ALA 123 HA 0.09 0.13 0.86 -0.75 4.34 4.66 1c4xA1 ALA 123 HB3 0.12 -0.01 0.08 -0.04 1.41 1.55 1c4xA1 PRO 124 HA 0.36 0.12 0.48 -0.51 4.44 4.89 1c4xA1 PRO 124 HB2 0.16 -0.03 0.04 -0.04 2.28 2.41 1c4xA1 PRO 124 HB3 0.27 0.13 0.17 -0.04 2.02 2.55 1c4xA1 PRO 124 HG2 0.09 -0.13 0.09 -0.04 2.03 2.03 1c4xA1 PRO 124 HG3 0.10 0.06 0.05 -0.04 2.03 2.20 1c4xA1 PRO 124 HD2 0.09 0.17 -0.12 -0.04 3.68 3.79 1c4xA1 PRO 124 HD3 0.12 0.33 -0.57 -0.04 3.65 3.49 1c4xA1 GLU 125 H 0.08 0.09 -0.14 -0.55 8.60 8.08 1c4xA1 GLU 125 HA 0.06 0.12 0.38 -0.75 4.29 4.10 1c4xA1 GLU 125 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 1c4xA1 GLU 125 HB3 0.03 -0.03 0.09 -0.04 1.99 2.03 1c4xA1 GLU 125 HG2 -0.02 0.11 -0.26 -0.04 2.34 2.12 1c4xA1 GLU 125 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.21 1c4xA1 ARG 126 H -0.05 0.36 -0.45 -0.55 8.46 7.76 1c4xA1 ARG 126 HA -0.22 0.24 0.71 -0.75 4.34 4.32 1c4xA1 ARG 126 HB2 -0.70 0.08 0.06 -0.04 1.90 1.30 1c4xA1 ARG 126 HB3 -0.67 -0.01 0.12 -0.04 1.80 1.19 1c4xA1 ARG 126 HG2 -0.11 -0.13 -0.02 -0.04 1.67 1.37 1c4xA1 ARG 126 HG3 -0.16 -0.08 0.02 -0.04 1.67 1.42 1c4xA1 ARG 126 HD2 -0.13 0.12 0.01 -0.04 3.22 3.18 1c4xA1 ARG 126 HD3 -0.08 -0.14 -0.01 -0.04 3.22 2.95 1c4xA1 PHE 127 H 0.11 0.49 -0.16 -0.55 8.34 8.23 1c4xA1 PHE 127 HA 0.01 0.16 1.13 -0.75 4.62 5.17 1c4xA1 PHE 127 HB2 -0.03 0.03 0.00 -0.04 3.15 3.11 1c4xA1 PHE 127 HB3 -0.00 -0.04 -0.06 -0.04 3.06 2.92 1c4xA1 PHE 127 HD2 -0.02 0.15 -0.18 -0.04 7.28 7.19 1c4xA1 PHE 127 HE2 -0.01 -0.01 -0.20 -0.04 7.38 7.12 1c4xA1 PHE 127 HZ 0.00 -0.07 -0.14 -0.04 7.32 7.07 1c4xA1 ASP 128 H 0.20 0.41 0.09 -0.55 8.40 8.55 1c4xA1 ASP 128 HA 0.19 0.18 0.77 -0.75 4.63 5.01 1c4xA1 ASP 128 HB2 0.04 -0.02 -0.06 -0.04 2.71 2.63 1c4xA1 ASP 128 HB3 0.38 -0.16 0.13 -0.04 2.70 3.02 1c4xA1 LYS 129 H 0.49 0.10 0.19 -0.55 8.42 8.64 1c4xA1 LYS 129 HA 0.13 0.14 0.94 -0.75 4.32 4.78 1c4xA1 LYS 129 HB2 -0.32 -0.09 0.12 -0.04 1.87 1.54 1c4xA1 LYS 129 HB3 -0.18 0.06 -0.00 -0.04 1.79 1.62 1c4xA1 LYS 129 HG2 -0.00 -0.15 -0.08 -0.04 1.46 1.18 1c4xA1 LYS 129 HG3 -0.23 0.25 0.08 -0.04 1.46 1.52 1c4xA1 LYS 129 HD2 -0.89 0.00 0.07 -0.04 1.69 0.83 1c4xA1 LYS 129 HD3 -0.12 -0.12 0.10 -0.04 1.68 1.50 1c4xA1 LYS 129 HE2 -0.16 0.44 0.08 -0.04 2.99 3.32 1c4xA1 LYS 129 HE3 -0.17 -0.14 0.06 -0.04 2.99 2.70 1c4xA1 VAL 130 H 0.28 0.43 0.22 -0.55 8.24 8.62 1c4xA1 VAL 130 HA 0.17 0.35 1.15 -0.75 4.13 5.04 1c4xA1 VAL 130 HB 0.12 -0.04 -0.08 -0.04 2.12 2.08 1c4xA1 VAL 130 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1c4xA1 VAL 130 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 1c4xA1 ALA 131 H 0.14 0.45 0.37 -0.55 8.40 8.82 1c4xA1 ALA 131 HA 0.05 0.22 0.91 -0.75 4.34 4.76 1c4xA1 ALA 131 HB3 0.16 0.00 0.02 -0.04 1.41 1.55 1c4xA1 LEU 132 H 0.10 0.61 0.40 -0.55 8.37 8.92 1c4xA1 LEU 132 HA 0.13 0.30 1.10 -0.75 4.35 5.12 1c4xA1 LEU 132 HB2 0.08 -0.04 0.05 -0.04 1.64 1.68 1c4xA1 LEU 132 HB3 0.08 -0.12 0.06 -0.04 1.64 1.62 1c4xA1 LEU 132 HG 0.06 -0.01 -0.35 -0.04 1.64 1.30 1c4xA1 LEU 132 HD13 0.05 0.01 -0.13 -0.04 0.93 0.81 1c4xA1 LEU 132 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 1c4xA1 MET 133 H 0.12 0.47 0.36 -0.55 8.47 8.87 1c4xA1 MET 133 HA 0.14 0.40 1.08 -0.75 4.52 5.39 1c4xA1 MET 133 HB2 0.01 -0.07 0.00 -0.04 2.15 2.05 1c4xA1 MET 133 HB3 0.13 0.05 -0.02 -0.04 2.03 2.15 1c4xA1 MET 133 HG2 0.18 0.18 0.02 -0.04 2.63 2.97 1c4xA1 MET 133 HG3 0.08 -0.11 0.12 -0.04 2.56 2.60 1c4xA1 MET 133 HE3 0.19 0.05 -0.23 -0.04 2.10 2.07 1c4xA1 GLY 134 H -0.15 0.54 0.39 -0.55 8.43 8.66 1c4xA1 GLY 134 HA2 -0.58 0.09 0.44 -0.51 4.01 3.45 1c4xA1 GLY 134 HA3 -0.23 -0.00 0.51 -0.51 4.01 3.78 1c4xA1 SER 135 H 0.05 0.05 -0.36 -0.55 8.46 7.66 1c4xA1 SER 135 HA 0.07 0.05 0.45 -0.75 4.49 4.30 1c4xA1 SER 135 HB2 0.08 -0.01 -0.04 -0.04 3.95 3.93 1c4xA1 SER 135 HB3 0.09 0.05 -0.14 -0.04 3.93 3.90 1c4xA1 VAL 136 H 0.06 0.20 0.12 -0.55 8.24 8.07 1c4xA1 VAL 136 HA 0.05 0.29 1.03 -0.75 4.13 4.74 1c4xA1 VAL 136 HB 0.02 0.06 0.15 -0.04 2.12 2.30 1c4xA1 VAL 136 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 1c4xA1 VAL 136 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 1c4xA1 GLY 137 H 0.05 0.03 -0.13 -0.55 8.43 7.84 1c4xA1 GLY 137 HA2 0.03 0.23 0.42 -0.51 4.01 4.18 1c4xA1 GLY 137 HA3 0.05 0.03 0.36 -0.51 4.01 3.93 1c4xA1 ALA 138 H -0.02 0.20 -1.00 -0.55 8.40 7.03 1c4xA1 ALA 138 HA -0.29 0.22 0.87 -0.75 4.34 4.38 1c4xA1 ALA 138 HB3 -0.09 -0.02 -0.12 -0.04 1.41 1.14 1c4xA1 PRO 139 HA -0.15 0.02 0.39 -0.51 4.44 4.19 1c4xA1 PRO 139 HB2 -0.16 -0.00 -0.12 -0.04 2.28 1.95 1c4xA1 PRO 139 HB3 -0.15 0.03 0.03 -0.04 2.02 1.89 1c4xA1 PRO 139 HG2 -0.49 0.04 0.03 -0.04 2.03 1.56 1c4xA1 PRO 139 HG3 -0.40 0.07 0.03 -0.04 2.03 1.69 1c4xA1 PRO 139 HD2 -1.48 0.08 0.13 -0.04 3.68 2.37 1c4xA1 PRO 139 HD3 -1.44 0.20 0.18 -0.04 3.65 2.55 1c4xA1 MET 140 H -0.07 0.16 0.13 -0.55 8.47 8.14 1c4xA1 MET 140 HA -0.04 0.10 0.79 -0.75 4.52 4.62 1c4xA1 MET 140 HB2 -0.04 0.06 0.03 -0.04 2.15 2.16 1c4xA1 MET 140 HB3 -0.04 -0.04 -0.16 -0.04 2.03 1.76 1c4xA1 MET 140 HG2 -0.03 -0.04 -0.03 -0.04 2.63 2.49 1c4xA1 MET 140 HG3 -0.02 0.03 0.01 -0.04 2.56 2.53 1c4xA1 MET 140 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.04 1c4xA1 ASN 141 H -0.02 0.08 0.06 -0.55 8.53 8.10 1c4xA1 ASN 141 HA -0.02 0.10 0.40 -0.75 4.76 4.49 1c4xA1 ASN 141 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 1c4xA1 ASN 141 HB3 -0.02 -0.07 0.15 -0.04 2.79 2.81 1c4xA1 ASN 141 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 1c4xA1 ASN 141 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 1c4xA1 ALA 142 H -0.02 0.17 0.02 -0.55 8.40 8.02 1c4xA1 ALA 142 HA -0.02 0.16 0.67 -0.75 4.34 4.39 1c4xA1 ALA 142 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 1c4xA1 ARG 143 H -0.03 0.15 0.06 -0.55 8.46 8.09 1c4xA1 ARG 143 HA -0.04 0.12 0.55 -0.75 4.34 4.21 1c4xA1 ARG 143 HB2 -0.03 -0.03 0.15 -0.04 1.90 1.95 1c4xA1 ARG 143 HB3 -0.04 0.02 0.08 -0.04 1.80 1.82 1c4xA1 ARG 143 HG2 -0.06 0.07 0.05 -0.04 1.67 1.70 1c4xA1 ARG 143 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.59 1c4xA1 ARG 143 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.09 1c4xA1 ARG 143 HD3 -0.05 0.02 -0.12 -0.04 3.22 3.02 1c4xA1 PRO 144 HA -0.05 0.12 0.43 -0.51 4.44 4.43 1c4xA1 PRO 144 HB2 -0.09 -0.11 0.17 -0.04 2.28 2.21 1c4xA1 PRO 144 HB3 -0.07 0.05 0.18 -0.04 2.02 2.14 1c4xA1 PRO 144 HG2 -0.12 -0.07 0.25 -0.04 2.03 2.05 1c4xA1 PRO 144 HG3 -0.09 0.10 0.02 -0.04 2.03 2.01 1c4xA1 PRO 144 HD2 -0.07 0.03 0.35 -0.04 3.68 3.95 1c4xA1 PRO 144 HD3 -0.05 0.24 0.35 -0.04 3.65 4.14 1c4xA1 PRO 145 HA -0.04 0.10 0.51 -0.51 4.44 4.50 1c4xA1 PRO 145 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 1c4xA1 PRO 145 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1c4xA1 PRO 145 HG2 -0.05 0.02 0.11 -0.04 2.03 2.07 1c4xA1 PRO 145 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 1c4xA1 PRO 145 HD2 -0.05 0.11 0.28 -0.04 3.68 3.98 1c4xA1 PRO 145 HD3 -0.04 0.18 0.20 -0.04 3.65 3.95 1c4xA1 GLU 146 H -0.08 0.17 -0.20 -0.55 8.60 7.94 1c4xA1 GLU 146 HA -0.09 0.08 0.39 -0.75 4.29 3.91 1c4xA1 GLU 146 HB2 -0.15 0.19 0.08 -0.04 2.09 2.16 1c4xA1 GLU 146 HB3 -0.21 0.02 -0.13 -0.04 1.99 1.62 1c4xA1 GLU 146 HG2 -0.15 0.04 -0.00 -0.04 2.34 2.19 1c4xA1 GLU 146 HG3 -0.10 -0.02 0.01 -0.04 2.34 2.19 1c4xA1 LEU 147 H -0.12 0.23 -0.24 -0.55 8.37 7.69 1c4xA1 LEU 147 HA -0.17 0.06 0.50 -0.75 4.35 3.99 1c4xA1 LEU 147 HB2 -0.16 0.14 0.18 -0.04 1.64 1.76 1c4xA1 LEU 147 HB3 -0.10 0.12 0.11 -0.04 1.64 1.73 1c4xA1 LEU 147 HG -0.09 -0.02 -0.14 -0.04 1.64 1.35 1c4xA1 LEU 147 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.75 1c4xA1 LEU 147 HD23 -0.09 0.02 0.04 -0.04 0.89 0.82 1c4xA1 ALA 148 H -0.06 0.37 -0.21 -0.55 8.40 7.95 1c4xA1 ALA 148 HA -0.03 0.04 0.46 -0.75 4.34 4.05 1c4xA1 ALA 148 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1c4xA1 ARG 149 H -0.03 0.59 -0.13 -0.55 8.46 8.34 1c4xA1 ARG 149 HA 0.03 0.05 0.39 -0.75 4.34 4.05 1c4xA1 ARG 149 HB2 -0.02 0.07 0.01 -0.04 1.90 1.92 1c4xA1 ARG 149 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 1c4xA1 ARG 149 HG2 -0.00 -0.06 -0.00 -0.04 1.67 1.56 1c4xA1 ARG 149 HG3 -0.02 0.49 0.13 -0.04 1.67 2.23 1c4xA1 ARG 149 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.03 1c4xA1 ARG 149 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1c4xA1 LEU 150 H -0.04 0.20 -0.66 -0.55 8.37 7.32 1c4xA1 LEU 150 HA 0.03 0.09 0.55 -0.75 4.35 4.26 1c4xA1 LEU 150 HB2 -0.05 0.03 0.08 -0.04 1.64 1.66 1c4xA1 LEU 150 HB3 -0.10 0.10 0.19 -0.04 1.64 1.78 1c4xA1 LEU 150 HG -0.22 0.01 -0.33 -0.04 1.64 1.06 1c4xA1 LEU 150 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1c4xA1 LEU 150 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 1c4xA1 LEU 151 H -0.05 0.44 -0.06 -0.55 8.37 8.16 1c4xA1 LEU 151 HA -0.17 0.02 0.47 -0.75 4.35 3.92 1c4xA1 LEU 151 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 1c4xA1 LEU 151 HB3 0.01 0.03 0.09 -0.04 1.64 1.72 1c4xA1 LEU 151 HG -0.12 0.18 0.14 -0.04 1.64 1.80 1c4xA1 LEU 151 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.78 1c4xA1 LEU 151 HD23 -0.24 -0.01 0.02 -0.04 0.89 0.62 1c4xA1 ALA 152 H 0.07 0.31 -0.41 -0.55 8.40 7.82 1c4xA1 ALA 152 HA 0.14 0.17 0.74 -0.75 4.34 4.63 1c4xA1 ALA 152 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 1c4xA1 PHE 153 H 0.28 0.37 -0.60 -0.55 8.34 7.84 1c4xA1 PHE 153 HA 0.01 0.11 0.35 -0.75 4.62 4.35 1c4xA1 PHE 153 HB2 0.03 0.09 0.13 -0.04 3.15 3.36 1c4xA1 PHE 153 HB3 -0.03 0.05 0.09 -0.04 3.06 3.12 1c4xA1 PHE 153 HD2 -0.38 0.01 -0.07 -0.04 7.28 6.80 1c4xA1 PHE 153 HE2 -0.07 0.05 -0.09 -0.04 7.38 7.23 1c4xA1 PHE 153 HZ 0.03 0.07 -0.13 -0.04 7.32 7.24 1c4xA1 TYR 154 H 0.06 0.19 -0.20 -0.55 8.29 7.79 1c4xA1 TYR 154 HA -0.45 0.11 0.40 -0.75 4.56 3.87 1c4xA1 TYR 154 HB2 -0.01 0.02 0.03 -0.04 3.06 3.06 1c4xA1 TYR 154 HB3 -0.09 0.02 0.11 -0.04 2.98 2.98 1c4xA1 TYR 154 HD2 -0.08 0.02 0.01 -0.04 7.15 7.06 1c4xA1 TYR 154 HE2 -0.28 0.06 -0.05 -0.04 6.85 6.55 1c4xA1 ALA 155 H -0.03 0.32 -0.75 -0.55 8.40 7.39 1c4xA1 ALA 155 HA 0.00 0.07 0.52 -0.75 4.34 4.17 1c4xA1 ALA 155 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1c4xA1 ASP 156 H -0.19 0.42 -0.39 -0.55 8.40 7.69 1c4xA1 ASP 156 HA -0.06 0.07 0.49 -0.75 4.63 4.38 1c4xA1 ASP 156 HB2 -0.02 0.08 -0.17 -0.04 2.71 2.56 1c4xA1 ASP 156 HB3 -0.02 0.01 0.14 -0.04 2.70 2.79 1c4xA1 PRO 157 HA -1.05 0.19 0.54 -0.51 4.44 3.61 1c4xA1 PRO 157 HB2 -0.17 -0.01 0.18 -0.04 2.28 2.23 1c4xA1 PRO 157 HB3 -0.74 0.01 0.03 -0.04 2.02 1.28 1c4xA1 PRO 157 HG2 -0.07 -0.03 0.02 -0.04 2.03 1.91 1c4xA1 PRO 157 HG3 -0.06 0.10 0.06 -0.04 2.03 2.09 1c4xA1 PRO 157 HD2 -0.08 0.04 -0.04 -0.04 3.68 3.55 1c4xA1 PRO 157 HD3 -0.14 0.25 -0.32 -0.04 3.65 3.40 1c4xA1 ARG 158 H 0.06 0.38 -0.33 -0.55 8.46 8.02 1c4xA1 ARG 158 HA 0.19 0.13 0.55 -0.75 4.34 4.45 1c4xA1 ARG 158 HB2 0.07 0.10 0.07 -0.04 1.90 2.09 1c4xA1 ARG 158 HB3 0.05 -0.18 0.07 -0.04 1.80 1.70 1c4xA1 ARG 158 HG2 0.04 -0.05 0.05 -0.04 1.67 1.67 1c4xA1 ARG 158 HG3 0.06 0.07 -0.06 -0.04 1.67 1.70 1c4xA1 ARG 158 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 1c4xA1 ARG 158 HD3 0.02 0.05 -0.03 -0.04 3.22 3.22 1c4xA1 LEU 159 H -0.06 0.12 0.16 -0.55 8.37 8.04 1c4xA1 LEU 159 HA -0.64 0.19 0.44 -0.75 4.35 3.59 1c4xA1 LEU 159 HB2 -0.99 0.09 0.08 -0.04 1.64 0.79 1c4xA1 LEU 159 HB3 -0.28 -0.04 0.12 -0.04 1.64 1.40 1c4xA1 LEU 159 HG -0.25 -0.05 -0.36 -0.04 1.64 0.94 1c4xA1 LEU 159 HD13 -0.64 0.01 -0.03 -0.04 0.93 0.22 1c4xA1 LEU 159 HD23 -0.21 0.00 -0.04 -0.04 0.89 0.61 1c4xA1 THR 160 H -0.05 0.10 -0.01 -0.55 8.28 7.77 1c4xA1 THR 160 HA -0.07 0.05 0.44 -0.75 4.39 4.06 1c4xA1 THR 160 HB -0.01 0.05 -0.04 -0.04 4.32 4.27 1c4xA1 THR 160 HG23 -0.03 0.01 0.03 -0.04 1.22 1.18 1c4xA1 PRO 161 HA 0.04 0.02 0.38 -0.51 4.44 4.37 1c4xA1 PRO 161 HB2 0.29 0.22 0.03 -0.04 2.28 2.78 1c4xA1 PRO 161 HB3 0.12 0.05 0.10 -0.04 2.02 2.25 1c4xA1 PRO 161 HG2 0.09 0.08 0.08 -0.04 2.03 2.24 1c4xA1 PRO 161 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 1c4xA1 PRO 161 HD2 0.10 0.01 -0.51 -0.04 3.68 3.23 1c4xA1 PRO 161 HD3 0.03 0.02 0.05 -0.04 3.65 3.72 1c4xA1 TYR 162 H 0.24 0.28 -0.58 -0.55 8.29 7.67 1c4xA1 TYR 162 HA -0.17 0.06 0.44 -0.75 4.56 4.13 1c4xA1 TYR 162 HB2 0.27 0.18 0.06 -0.04 3.06 3.53 1c4xA1 TYR 162 HB3 -0.05 0.08 0.09 -0.04 2.98 3.06 1c4xA1 TYR 162 HD2 -0.69 -0.01 -0.08 -0.04 7.15 6.33 1c4xA1 TYR 162 HE2 -0.22 0.03 -0.05 -0.04 6.85 6.57 1c4xA1 ARG 163 H -0.05 0.53 -0.03 -0.55 8.46 8.36 1c4xA1 ARG 163 HA -0.30 -0.01 0.42 -0.75 4.34 3.69 1c4xA1 ARG 163 HB2 -0.15 0.03 0.12 -0.04 1.90 1.86 1c4xA1 ARG 163 HB3 -0.20 0.09 0.15 -0.04 1.80 1.81 1c4xA1 ARG 163 HG2 -0.90 -0.02 -0.16 -0.04 1.67 0.56 1c4xA1 ARG 163 HG3 -0.35 -0.06 0.02 -0.04 1.67 1.24 1c4xA1 ARG 163 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.10 1c4xA1 ARG 163 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 1c4xA1 GLU 164 H -0.16 0.52 -0.17 -0.55 8.60 8.25 1c4xA1 GLU 164 HA -0.15 -0.02 0.39 -0.75 4.29 3.76 1c4xA1 GLU 164 HB2 -0.06 0.19 0.13 -0.04 2.09 2.30 1c4xA1 GLU 164 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.85 1c4xA1 GLU 164 HG2 -0.06 0.09 -0.03 -0.04 2.34 2.31 1c4xA1 GLU 164 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1c4xA1 LEU 165 H -0.16 0.52 -0.21 -0.55 8.37 7.97 1c4xA1 LEU 165 HA -0.09 -0.01 0.32 -0.75 4.35 3.81 1c4xA1 LEU 165 HB2 -0.15 0.14 0.16 -0.04 1.64 1.75 1c4xA1 LEU 165 HB3 -0.48 0.20 0.19 -0.04 1.64 1.51 1c4xA1 LEU 165 HG -0.11 -0.05 -0.15 -0.04 1.64 1.29 1c4xA1 LEU 165 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1c4xA1 LEU 165 HD23 -0.34 0.01 0.02 -0.04 0.89 0.54 1c4xA1 ILE 166 H -0.42 0.57 -0.16 -0.55 8.25 7.70 1c4xA1 ILE 166 HA -0.43 0.04 0.38 -0.75 4.18 3.41 1c4xA1 ILE 166 HB -0.26 0.01 0.06 -0.04 1.89 1.67 1c4xA1 ILE 166 HG12 -0.76 0.48 0.09 -0.04 1.49 1.26 1c4xA1 ILE 166 HG13 -0.37 -0.08 -0.06 -0.04 1.21 0.66 1c4xA1 ILE 166 HG23 -0.17 -0.03 -0.13 -0.04 0.93 0.56 1c4xA1 ILE 166 HD13 -0.80 -0.01 -0.09 -0.04 0.88 -0.07 1c4xA1 HIS 167 H -0.22 0.69 -0.08 -0.55 8.41 8.25 1c4xA1 HIS 167 HA -0.18 -0.08 0.37 -0.75 4.63 3.99 1c4xA1 HIS 167 HB2 -0.11 0.16 0.18 -0.04 3.26 3.46 1c4xA1 HIS 167 HB3 -0.11 -0.07 0.02 -0.04 3.20 3.00 1c4xA1 HIS 167 HD2 -0.06 -0.02 -0.05 -0.04 6.97 6.79 1c4xA1 HIS 167 HE1 -0.02 -0.09 -0.07 -0.04 7.75 7.52 1c4xA1 SER 168 H -0.06 0.51 -0.49 -0.55 8.46 7.88 1c4xA1 SER 168 HA -0.11 0.07 0.46 -0.75 4.49 4.16 1c4xA1 SER 168 HB2 -0.15 -0.13 0.11 -0.04 3.95 3.74 1c4xA1 SER 168 HB3 -0.09 0.12 0.08 -0.04 3.93 3.99 1c4xA1 PHE 169 H -0.15 0.64 -0.51 -0.55 8.34 7.77 1c4xA1 PHE 169 HA -0.45 0.01 0.71 -0.75 4.62 4.14 1c4xA1 PHE 169 HB2 -1.13 0.39 0.15 -0.04 3.15 2.52 1c4xA1 PHE 169 HB3 -2.05 -0.17 -0.02 -0.04 3.06 0.78 1c4xA1 PHE 169 HD2 -0.60 0.12 0.01 -0.04 7.28 6.77 1c4xA1 PHE 169 HE2 -0.06 0.00 -0.07 -0.04 7.38 7.21 1c4xA1 PHE 169 HZ -0.13 -0.01 -0.06 -0.04 7.32 7.08 1c4xA1 VAL 170 H -0.27 0.49 -0.06 -0.55 8.24 7.85 1c4xA1 VAL 170 HA -0.10 -0.08 0.96 -0.75 4.13 4.16 1c4xA1 VAL 170 HB -0.01 -0.10 -0.01 -0.04 2.12 1.96 1c4xA1 VAL 170 HG13 -0.63 0.02 -0.16 -0.04 0.97 0.15 1c4xA1 VAL 170 HG23 -0.24 0.04 -0.23 -0.04 0.95 0.49 1c4xA1 TYR 171 H 0.18 0.01 0.04 -0.55 8.29 7.97 1c4xA1 TYR 171 HA -0.04 0.19 0.36 -0.75 4.56 4.32 1c4xA1 TYR 171 HB2 0.01 -0.14 -0.38 -0.04 3.06 2.51 1c4xA1 TYR 171 HB3 0.04 0.05 -0.10 -0.04 2.98 2.93 1c4xA1 TYR 171 HD2 0.02 0.07 -0.10 -0.04 7.15 7.09 1c4xA1 TYR 171 HE2 0.01 0.05 -0.03 -0.04 6.85 6.83 1c4xA1 ASP 172 H 0.09 0.08 -0.12 -0.55 8.40 7.90 1c4xA1 ASP 172 HA -0.30 0.28 0.89 -0.75 4.63 4.75 1c4xA1 ASP 172 HB2 -0.41 0.06 -0.09 -0.04 2.71 2.23 1c4xA1 ASP 172 HB3 0.05 0.02 0.09 -0.04 2.70 2.83 1c4xA1 PRO 173 HA -0.10 0.07 0.42 -0.51 4.44 4.31 1c4xA1 PRO 173 HB2 -0.61 0.00 0.04 -0.04 2.28 1.68 1c4xA1 PRO 173 HB3 -0.63 0.02 0.10 -0.04 2.02 1.47 1c4xA1 PRO 173 HG2 -0.23 0.03 0.05 -0.04 2.03 1.85 1c4xA1 PRO 173 HG3 -0.18 0.37 0.09 -0.04 2.03 2.27 1c4xA1 PRO 173 HD2 -0.20 0.03 0.16 -0.04 3.68 3.63 1c4xA1 PRO 173 HD3 -0.19 0.39 -0.16 -0.04 3.65 3.65 1c4xA1 GLU 174 H -0.16 0.16 -0.06 -0.55 8.60 7.99 1c4xA1 GLU 174 HA -0.08 0.04 0.33 -0.75 4.29 3.83 1c4xA1 GLU 174 HB2 -0.07 -0.03 0.03 -0.04 2.09 1.99 1c4xA1 GLU 174 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.94 1c4xA1 GLU 174 HG2 -0.06 0.03 0.03 -0.04 2.34 2.30 1c4xA1 GLU 174 HG3 -0.08 0.01 0.05 -0.04 2.34 2.28 1c4xA1 ASN 175 H 0.00 0.11 -0.44 -0.55 8.53 7.65 1c4xA1 ASN 175 HA 0.02 0.22 0.87 -0.75 4.76 5.11 1c4xA1 ASN 175 HB2 0.04 0.01 0.01 -0.04 2.88 2.90 1c4xA1 ASN 175 HB3 0.02 0.02 0.14 -0.04 2.79 2.92 1c4xA1 ASN 175 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1c4xA1 ASN 175 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1c4xA1 PHE 176 H 0.17 0.43 -0.19 -0.55 8.34 8.20 1c4xA1 PHE 176 HA 0.04 0.12 0.55 -0.75 4.62 4.58 1c4xA1 PHE 176 HB2 0.03 0.03 0.10 -0.04 3.15 3.27 1c4xA1 PHE 176 HB3 0.03 -0.05 0.14 -0.04 3.06 3.14 1c4xA1 PHE 176 HD2 0.11 -0.13 -0.27 -0.04 7.28 6.95 1c4xA1 PHE 176 HE2 0.15 -0.03 -0.16 -0.04 7.38 7.30 1c4xA1 PHE 176 HZ 0.09 0.01 -0.06 -0.04 7.32 7.32 1c4xA1 PRO 177 HA -0.04 -0.03 0.53 -0.51 4.44 4.39 1c4xA1 PRO 177 HB2 -0.14 0.02 0.05 -0.04 2.28 2.16 1c4xA1 PRO 177 HB3 -0.11 0.05 0.13 -0.04 2.02 2.05 1c4xA1 PRO 177 HG2 -0.49 0.02 0.17 -0.04 2.03 1.69 1c4xA1 PRO 177 HG3 -0.23 0.06 0.14 -0.04 2.03 1.96 1c4xA1 PRO 177 HD2 -0.82 0.03 0.26 -0.04 3.68 3.11 1c4xA1 PRO 177 HD3 -0.20 0.33 0.35 -0.04 3.65 4.09 1c4xA1 GLY 178 H 0.04 0.11 0.24 -0.55 8.43 8.28 1c4xA1 GLY 178 HA2 0.06 -0.04 0.31 -0.51 4.01 3.82 1c4xA1 GLY 178 HA3 0.07 0.26 0.72 -0.51 4.01 4.55 1c4xA1 MET 179 H 0.21 0.38 0.00 -0.55 8.47 8.52 1c4xA1 MET 179 HA 0.26 0.12 0.30 -0.75 4.52 4.45 1c4xA1 MET 179 HB2 0.18 0.25 0.22 -0.04 2.15 2.76 1c4xA1 MET 179 HB3 0.16 -0.07 0.09 -0.04 2.03 2.17 1c4xA1 MET 179 HG2 0.28 0.05 0.04 -0.04 2.63 2.96 1c4xA1 MET 179 HG3 0.02 0.01 0.03 -0.04 2.56 2.57 1c4xA1 MET 179 HE3 -0.41 0.01 -0.11 -0.04 2.10 1.55 1c4xA1 GLU 180 H 0.11 0.20 0.06 -0.55 8.60 8.42 1c4xA1 GLU 180 HA 0.08 0.07 0.35 -0.75 4.29 4.04 1c4xA1 GLU 180 HB2 0.07 0.05 0.13 -0.04 2.09 2.30 1c4xA1 GLU 180 HB3 0.05 0.02 -0.00 -0.04 1.99 2.02 1c4xA1 GLU 180 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 1c4xA1 GLU 180 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 1c4xA1 GLU 181 H 0.08 0.04 -0.46 -0.55 8.60 7.71 1c4xA1 GLU 181 HA 0.05 0.04 0.42 -0.75 4.29 4.05 1c4xA1 GLU 181 HB2 0.06 0.00 0.02 -0.04 2.09 2.13 1c4xA1 GLU 181 HB3 0.05 0.06 -0.04 -0.04 1.99 2.02 1c4xA1 GLU 181 HG2 0.04 -0.04 -0.00 -0.04 2.34 2.30 1c4xA1 GLU 181 HG3 0.03 0.06 0.00 -0.04 2.34 2.39 1c4xA1 ILE 182 H 0.11 0.63 -0.09 -0.55 8.25 8.35 1c4xA1 ILE 182 HA 0.08 -0.02 0.43 -0.75 4.18 3.92 1c4xA1 ILE 182 HB 0.16 0.16 0.26 -0.04 1.89 2.43 1c4xA1 ILE 182 HG12 0.05 -0.08 0.05 -0.04 1.49 1.46 1c4xA1 ILE 182 HG13 0.10 0.03 0.12 -0.04 1.21 1.42 1c4xA1 ILE 182 HG23 0.13 -0.03 -0.16 -0.04 0.93 0.83 1c4xA1 ILE 182 HD13 0.21 -0.03 -0.10 -0.04 0.88 0.92 1c4xA1 VAL 183 H 0.10 0.57 -0.14 -0.55 8.24 8.22 1c4xA1 VAL 183 HA 0.15 0.06 0.33 -0.75 4.13 3.92 1c4xA1 VAL 183 HB 0.06 0.03 0.17 -0.04 2.12 2.34 1c4xA1 VAL 183 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.77 1c4xA1 VAL 183 HG23 -0.00 0.06 -0.09 -0.04 0.95 0.88 1c4xA1 LYS 184 H 0.08 0.68 0.06 -0.55 8.42 8.69 1c4xA1 LYS 184 HA 0.08 0.01 0.38 -0.75 4.32 4.04 1c4xA1 LYS 184 HB2 0.06 0.03 0.17 -0.04 1.87 2.08 1c4xA1 LYS 184 HB3 0.05 -0.03 0.01 -0.04 1.79 1.79 1c4xA1 LYS 184 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1c4xA1 LYS 184 HG3 0.03 0.11 0.06 -0.04 1.46 1.62 1c4xA1 LYS 184 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 1c4xA1 LYS 184 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1c4xA1 LYS 184 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1c4xA1 LYS 184 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1c4xA1 SER 185 H 0.08 0.56 -0.07 -0.55 8.46 8.48 1c4xA1 SER 185 HA 0.06 0.01 0.45 -0.75 4.49 4.26 1c4xA1 SER 185 HB2 0.03 -0.06 0.09 -0.04 3.95 3.97 1c4xA1 SER 185 HB3 0.05 0.10 0.17 -0.04 3.93 4.20 1c4xA1 ARG 186 H 0.13 0.55 -0.20 -0.55 8.46 8.39 1c4xA1 ARG 186 HA 0.04 -0.01 0.55 -0.75 4.34 4.16 1c4xA1 ARG 186 HB2 0.20 0.48 0.22 -0.04 1.90 2.76 1c4xA1 ARG 186 HB3 0.26 0.00 0.01 -0.04 1.80 2.03 1c4xA1 ARG 186 HG2 0.10 -0.01 0.05 -0.04 1.67 1.76 1c4xA1 ARG 186 HG3 0.11 0.07 0.02 -0.04 1.67 1.83 1c4xA1 ARG 186 HD2 0.03 -0.09 -0.10 -0.04 3.22 3.02 1c4xA1 ARG 186 HD3 0.09 -0.07 -0.01 -0.04 3.22 3.19 1c4xA1 PHE 187 H 0.18 0.41 -0.36 -0.55 8.34 8.02 1c4xA1 PHE 187 HA -0.75 0.05 0.41 -0.75 4.62 3.57 1c4xA1 PHE 187 HB2 -0.20 0.05 0.05 -0.04 3.15 3.01 1c4xA1 PHE 187 HB3 -0.07 0.15 0.14 -0.04 3.06 3.24 1c4xA1 PHE 187 HD2 -0.34 0.02 -0.12 -0.04 7.28 6.80 1c4xA1 PHE 187 HE2 0.06 0.08 -0.28 -0.04 7.38 7.19 1c4xA1 PHE 187 HZ 0.02 0.00 -0.02 -0.04 7.32 7.27 1c4xA1 GLU 188 H 0.05 0.34 -0.24 -0.55 8.60 8.21 1c4xA1 GLU 188 HA -0.12 0.04 0.41 -0.75 4.29 3.88 1c4xA1 GLU 188 HB2 0.03 0.15 0.22 -0.04 2.09 2.45 1c4xA1 GLU 188 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.94 1c4xA1 GLU 188 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 1c4xA1 GLU 188 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1c4xA1 VAL 189 H -0.06 0.36 -0.09 -0.55 8.24 7.90 1c4xA1 VAL 189 HA -0.07 0.00 0.41 -0.75 4.13 3.73 1c4xA1 VAL 189 HB -0.04 0.11 0.16 -0.04 2.12 2.31 1c4xA1 VAL 189 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.79 1c4xA1 VAL 189 HG23 -0.07 0.05 0.09 -0.04 0.95 0.97 1c4xA1 ALA 190 H -0.11 0.65 -0.16 -0.55 8.40 8.23 1c4xA1 ALA 190 HA 0.04 -0.10 0.30 -0.75 4.34 3.83 1c4xA1 ALA 190 HB3 -0.15 0.03 -0.04 -0.04 1.41 1.21 1c4xA1 ASN 191 H -0.24 0.29 -0.72 -0.55 8.53 7.32 1c4xA1 ASN 191 HA -0.03 0.12 0.74 -0.75 4.76 4.84 1c4xA1 ASN 191 HB2 -0.50 0.23 0.13 -0.04 2.88 2.70 1c4xA1 ASN 191 HB3 -0.22 -0.10 0.03 -0.04 2.79 2.46 1c4xA1 ASN 191 HD21 -0.31 0.15 0.04 -0.04 7.03 6.87 1c4xA1 ASN 191 HD22 -0.86 -0.06 -0.01 -0.04 7.74 6.77 1c4xA1 ASP 192 H -0.09 0.47 -0.09 -0.55 8.40 8.14 1c4xA1 ASP 192 HA -0.07 0.07 0.45 -0.75 4.63 4.32 1c4xA1 ASP 192 HB2 -0.07 0.10 0.24 -0.04 2.71 2.94 1c4xA1 ASP 192 HB3 -0.06 -0.06 0.23 -0.04 2.70 2.76 1c4xA1 PRO 193 HA -0.08 0.13 0.42 -0.51 4.44 4.41 1c4xA1 PRO 193 HB2 -0.06 -0.02 0.08 -0.04 2.28 2.24 1c4xA1 PRO 193 HB3 -0.05 0.05 0.12 -0.04 2.02 2.09 1c4xA1 PRO 193 HG2 -0.05 0.01 0.12 -0.04 2.03 2.08 1c4xA1 PRO 193 HG3 -0.05 0.09 0.15 -0.04 2.03 2.17 1c4xA1 PRO 193 HD2 -0.06 0.03 0.25 -0.04 3.68 3.86 1c4xA1 PRO 193 HD3 -0.06 0.22 0.26 -0.04 3.65 4.03 1c4xA1 GLU 194 H -0.07 0.08 -0.22 -0.55 8.60 7.84 1c4xA1 GLU 194 HA -0.06 0.12 0.54 -0.75 4.29 4.14 1c4xA1 GLU 194 HB2 -0.09 -0.04 0.09 -0.04 2.09 2.01 1c4xA1 GLU 194 HB3 -0.15 0.06 -0.07 -0.04 1.99 1.79 1c4xA1 GLU 194 HG2 -0.08 0.02 0.07 -0.04 2.34 2.31 1c4xA1 GLU 194 HG3 -0.08 -0.01 0.01 -0.04 2.34 2.22 1c4xA1 VAL 195 H -0.07 0.11 -0.18 -0.55 8.24 7.54 1c4xA1 VAL 195 HA -0.02 0.06 0.49 -0.75 4.13 3.91 1c4xA1 VAL 195 HB -0.04 0.18 0.14 -0.04 2.12 2.36 1c4xA1 VAL 195 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1c4xA1 VAL 195 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.90 1c4xA1 ARG 196 H -0.10 0.88 -0.07 -0.55 8.46 8.60 1c4xA1 ARG 196 HA -0.45 0.01 0.38 -0.75 4.34 3.53 1c4xA1 ARG 196 HB2 -0.14 0.08 0.11 -0.04 1.90 1.91 1c4xA1 ARG 196 HB3 -0.14 0.18 -0.12 -0.04 1.80 1.69 1c4xA1 ARG 196 HG2 -0.16 -0.01 -0.03 -0.04 1.67 1.43 1c4xA1 ARG 196 HG3 -0.22 0.03 -0.30 -0.04 1.67 1.14 1c4xA1 ARG 196 HD2 -0.57 -0.07 0.01 -0.04 3.22 2.55 1c4xA1 ARG 196 HD3 -1.32 -0.01 0.10 -0.04 3.22 1.95 1c4xA1 ARG 197 H -0.12 0.13 -0.90 -0.55 8.46 7.03 1c4xA1 ARG 197 HA -0.11 0.03 0.47 -0.75 4.34 3.97 1c4xA1 ARG 197 HB2 -0.04 0.14 0.17 -0.04 1.90 2.14 1c4xA1 ARG 197 HB3 0.02 0.21 0.22 -0.04 1.80 2.22 1c4xA1 ARG 197 HG2 0.07 -0.04 0.02 -0.04 1.67 1.68 1c4xA1 ARG 197 HG3 0.28 -0.00 -0.19 -0.04 1.67 1.71 1c4xA1 ARG 197 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1c4xA1 ARG 197 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1c4xA1 ILE 198 H -0.02 0.42 0.08 -0.55 8.25 8.18 1c4xA1 ILE 198 HA -0.23 0.02 0.45 -0.75 4.18 3.66 1c4xA1 ILE 198 HB -0.15 0.01 0.15 -0.04 1.89 1.85 1c4xA1 ILE 198 HG12 -0.61 -0.00 -0.11 -0.04 1.49 0.73 1c4xA1 ILE 198 HG13 -0.68 -0.04 0.07 -0.04 1.21 0.53 1c4xA1 ILE 198 HG23 0.01 0.04 0.16 -0.04 0.93 1.10 1c4xA1 ILE 198 HD13 -0.16 0.01 0.04 -0.04 0.88 0.73 1c4xA1 GLN 199 H -0.26 0.74 -0.04 -0.55 8.47 8.37 1c4xA1 GLN 199 HA -0.54 -0.02 0.37 -0.75 4.36 3.41 1c4xA1 GLN 199 HB2 -0.23 0.29 0.09 -0.04 2.15 2.26 1c4xA1 GLN 199 HB3 -0.39 0.04 -0.01 -0.04 2.02 1.62 1c4xA1 GLN 199 HG2 -0.10 -0.03 -0.01 -0.04 2.40 2.22 1c4xA1 GLN 199 HG3 -1.07 -0.08 0.02 -0.04 2.39 1.22 1c4xA1 GLN 199 HE21 -0.14 0.04 0.10 -0.04 6.97 6.93 1c4xA1 GLN 199 HE22 -0.25 0.08 0.11 -0.04 7.69 7.59 1c4xA1 GLU 200 H -0.44 0.51 -0.31 -0.55 8.60 7.82 1c4xA1 GLU 200 HA -0.17 -0.03 0.43 -0.75 4.29 3.76 1c4xA1 GLU 200 HB2 -0.24 0.26 0.26 -0.04 2.09 2.33 1c4xA1 GLU 200 HB3 -0.11 -0.07 0.01 -0.04 1.99 1.78 1c4xA1 GLU 200 HG2 -0.35 -0.13 0.09 -0.04 2.34 1.91 1c4xA1 GLU 200 HG3 -0.70 0.26 0.16 -0.04 2.34 2.02 1c4xA1 VAL 201 H -0.07 0.40 -0.07 -0.55 8.24 7.95 1c4xA1 VAL 201 HA 0.07 0.01 0.44 -0.75 4.13 3.90 1c4xA1 VAL 201 HB 0.11 0.10 0.16 -0.04 2.12 2.45 1c4xA1 VAL 201 HG13 0.32 -0.01 -0.19 -0.04 0.97 1.06 1c4xA1 VAL 201 HG23 0.12 -0.02 0.05 -0.04 0.95 1.07 1c4xA1 MET 202 H -0.19 0.54 -0.19 -0.55 8.47 8.08 1c4xA1 MET 202 HA -0.24 0.01 0.37 -0.75 4.52 3.91 1c4xA1 MET 202 HB2 -0.45 0.15 0.19 -0.04 2.15 2.00 1c4xA1 MET 202 HB3 -0.15 -0.09 -0.04 -0.04 2.03 1.70 1c4xA1 MET 202 HG2 -1.99 -0.07 0.01 -0.04 2.63 0.54 1c4xA1 MET 202 HG3 -1.43 0.08 -0.01 -0.04 2.56 1.15 1c4xA1 MET 202 HE3 -0.97 0.02 -0.07 -0.04 2.10 1.03 1c4xA1 PHE 203 H 0.13 0.72 0.00 -0.55 8.34 8.63 1c4xA1 PHE 203 HA 0.03 -0.09 0.49 -0.75 4.62 4.29 1c4xA1 PHE 203 HB2 0.12 0.18 0.23 -0.04 3.15 3.64 1c4xA1 PHE 203 HB3 0.10 0.05 0.17 -0.04 3.06 3.34 1c4xA1 PHE 203 HD2 0.11 -0.04 -0.02 -0.04 7.28 7.28 1c4xA1 PHE 203 HE2 0.16 -0.03 -0.01 -0.04 7.38 7.46 1c4xA1 PHE 203 HZ 0.21 -0.18 -0.34 -0.04 7.32 6.96 1c4xA1 GLU 204 H 0.16 0.45 -0.22 -0.55 8.60 8.44 1c4xA1 GLU 204 HA 0.11 -0.03 0.44 -0.75 4.29 4.06 1c4xA1 GLU 204 HB2 0.09 0.08 0.15 -0.04 2.09 2.37 1c4xA1 GLU 204 HB3 0.10 0.12 0.14 -0.04 1.99 2.31 1c4xA1 GLU 204 HG2 0.06 -0.07 0.02 -0.04 2.34 2.31 1c4xA1 GLU 204 HG3 0.06 0.03 -0.02 -0.04 2.34 2.38 1c4xA1 SER 205 H 0.13 0.47 -0.21 -0.55 8.46 8.31 1c4xA1 SER 205 HA 0.06 0.12 0.55 -0.75 4.49 4.47 1c4xA1 SER 205 HB2 0.20 -0.39 -0.08 -0.04 3.95 3.64 1c4xA1 SER 205 HB3 0.25 0.13 -0.02 -0.04 3.93 4.25 1c4xA1 MET 206 H 0.10 0.48 -0.14 -0.55 8.47 8.36 1c4xA1 MET 206 HA 0.05 -0.11 0.27 -0.75 4.52 3.98 1c4xA1 MET 206 HB2 0.06 0.11 0.22 -0.04 2.15 2.50 1c4xA1 MET 206 HB3 -0.02 -0.07 -0.05 -0.04 2.03 1.85 1c4xA1 MET 206 HG2 0.02 -0.08 -0.01 -0.04 2.63 2.52 1c4xA1 MET 206 HG3 0.05 0.01 -0.01 -0.04 2.56 2.57 1c4xA1 MET 206 HE3 0.20 0.01 -0.23 -0.04 2.10 2.03 1c4xA1 LYS 207 H 0.05 0.67 -0.05 -0.55 8.42 8.53 1c4xA1 LYS 207 HA 0.00 -0.14 0.46 -0.75 4.32 3.88 1c4xA1 LYS 207 HB2 0.02 -0.12 0.07 -0.04 1.87 1.79 1c4xA1 LYS 207 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 1c4xA1 LYS 207 HG2 0.07 0.04 0.08 -0.04 1.46 1.61 1c4xA1 LYS 207 HG3 0.04 0.30 0.09 -0.04 1.46 1.85 1c4xA1 LYS 207 HD2 0.03 -0.09 -0.03 -0.04 1.69 1.55 1c4xA1 LYS 207 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1c4xA1 LYS 207 HE2 0.02 -0.01 -0.35 -0.04 2.99 2.61 1c4xA1 LYS 207 HE3 0.02 -0.09 -0.05 -0.04 2.99 2.83 1c4xA1 ALA 208 H -0.00 -0.03 0.18 -0.55 8.40 8.00 1c4xA1 ALA 208 HA -0.00 -0.14 0.44 -0.75 4.34 3.88 1c4xA1 ALA 208 HB3 0.01 0.07 0.08 -0.04 1.41 1.52 1c4xA1 GLY 209 H -0.01 -0.31 0.21 -0.55 8.43 7.77 1c4xA1 GLY 209 HA2 -0.07 -0.09 0.32 -0.51 4.01 3.65 1c4xA1 GLY 209 HA3 -0.10 0.44 0.76 -0.51 4.01 4.59 1c4xA1 MET 210 H -0.00 -0.09 0.23 -0.55 8.47 8.06 1c4xA1 MET 210 HA 0.03 0.19 0.67 -0.75 4.52 4.65 1c4xA1 MET 210 HB2 -0.00 0.18 0.17 -0.04 2.15 2.45 1c4xA1 MET 210 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.97 1c4xA1 MET 210 HG2 0.00 0.05 0.01 -0.04 2.63 2.65 1c4xA1 MET 210 HG3 0.03 -0.01 0.08 -0.04 2.56 2.62 1c4xA1 MET 210 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.02 1c4xA1 GLU 211 H 0.01 0.02 -0.01 -0.55 8.60 8.07 1c4xA1 GLU 211 HA -0.01 0.10 0.34 -0.75 4.29 3.97 1c4xA1 GLU 211 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 1c4xA1 GLU 211 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 1c4xA1 GLU 211 HG2 0.03 -0.02 -0.19 -0.04 2.34 2.12 1c4xA1 GLU 211 HG3 0.01 0.06 -0.41 -0.04 2.34 1.95 1c4xA1 SER 212 H 0.06 0.09 -0.36 -0.55 8.46 7.71 1c4xA1 SER 212 HA 0.06 0.08 0.30 -0.75 4.49 4.17 1c4xA1 SER 212 HB2 0.15 0.01 -0.05 -0.04 3.95 4.02 1c4xA1 SER 212 HB3 0.15 -0.02 0.05 -0.04 3.93 4.07 1c4xA1 LEU 213 H 0.05 0.43 -0.76 -0.55 8.37 7.55 1c4xA1 LEU 213 HA 0.06 0.03 0.40 -0.75 4.35 4.08 1c4xA1 LEU 213 HB2 0.04 0.36 0.16 -0.04 1.64 2.16 1c4xA1 LEU 213 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.56 1c4xA1 LEU 213 HG 0.06 -0.07 -0.02 -0.04 1.64 1.57 1c4xA1 LEU 213 HD13 0.11 0.01 -0.16 -0.04 0.93 0.84 1c4xA1 LEU 213 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1c4xA1 VAL 214 H 0.01 0.55 -0.29 -0.55 8.24 7.96 1c4xA1 VAL 214 HA -0.02 0.14 0.25 -0.75 4.13 3.75 1c4xA1 VAL 214 HB -0.02 0.02 0.05 -0.04 2.12 2.12 1c4xA1 VAL 214 HG13 -0.11 -0.02 -0.23 -0.04 0.97 0.57 1c4xA1 VAL 214 HG23 -0.10 -0.05 -0.20 -0.04 0.95 0.56 1c4xA1 ILE 215 H 0.07 0.45 0.27 -0.55 8.25 8.48 1c4xA1 ILE 215 HA 0.05 0.11 0.52 -0.75 4.18 4.12 1c4xA1 ILE 215 HB 0.13 -0.04 0.11 -0.04 1.89 2.04 1c4xA1 ILE 215 HG12 0.06 0.12 0.14 -0.04 1.49 1.77 1c4xA1 ILE 215 HG13 0.06 -0.08 0.02 -0.04 1.21 1.17 1c4xA1 ILE 215 HG23 0.06 0.02 -0.09 -0.04 0.93 0.87 1c4xA1 ILE 215 HD13 0.04 0.01 -0.12 -0.04 0.88 0.77 1c4xA1 PRO 216 HA 0.05 0.14 0.46 -0.51 4.44 4.58 1c4xA1 PRO 216 HB2 0.02 -0.15 0.06 -0.04 2.28 2.17 1c4xA1 PRO 216 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1c4xA1 PRO 216 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1c4xA1 PRO 216 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 1c4xA1 PRO 216 HD2 0.04 0.04 0.20 -0.04 3.68 3.91 1c4xA1 PRO 216 HD3 0.04 0.31 0.29 -0.04 3.65 4.24 1c4xA1 PRO 217 HA -0.26 0.12 0.39 -0.51 4.44 4.17 1c4xA1 PRO 217 HB2 -0.17 0.02 0.01 -0.04 2.28 2.09 1c4xA1 PRO 217 HB3 -1.00 0.09 0.08 -0.04 2.02 1.15 1c4xA1 PRO 217 HG2 -0.14 0.02 0.08 -0.04 2.03 1.95 1c4xA1 PRO 217 HG3 -0.33 0.08 0.09 -0.04 2.03 1.84 1c4xA1 PRO 217 HD2 -0.03 0.04 0.21 -0.04 3.68 3.87 1c4xA1 PRO 217 HD3 0.05 0.22 0.22 -0.04 3.65 4.10 1c4xA1 ALA 218 H -0.03 0.08 -0.23 -0.55 8.40 7.67 1c4xA1 ALA 218 HA -0.00 0.12 0.34 -0.75 4.34 4.05 1c4xA1 ALA 218 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1c4xA1 THR 219 H 0.01 0.25 -0.46 -0.55 8.28 7.53 1c4xA1 THR 219 HA 0.02 0.12 0.56 -0.75 4.39 4.34 1c4xA1 THR 219 HB 0.03 0.13 0.09 -0.04 4.32 4.53 1c4xA1 THR 219 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 1c4xA1 LEU 220 H 0.02 0.42 -0.07 -0.55 8.37 8.19 1c4xA1 LEU 220 HA 0.04 -0.00 0.37 -0.75 4.35 4.00 1c4xA1 LEU 220 HB2 0.00 0.12 -0.04 -0.04 1.64 1.68 1c4xA1 LEU 220 HB3 0.03 -0.03 -0.21 -0.04 1.64 1.39 1c4xA1 LEU 220 HG 0.05 0.09 -0.17 -0.04 1.64 1.57 1c4xA1 LEU 220 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.79 1c4xA1 LEU 220 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 1c4xA1 GLY 221 H 0.01 0.42 -0.36 -0.55 8.43 7.96 1c4xA1 GLY 221 HA2 -0.02 0.19 0.39 -0.51 4.01 4.07 1c4xA1 GLY 221 HA3 0.00 -0.04 0.27 -0.51 4.01 3.73 1c4xA1 ARG 222 H 0.02 0.41 -0.62 -0.55 8.46 7.72 1c4xA1 ARG 222 HA -0.00 0.13 0.86 -0.75 4.34 4.57 1c4xA1 ARG 222 HB2 0.03 0.11 0.17 -0.04 1.90 2.16 1c4xA1 ARG 222 HB3 0.03 -0.07 0.02 -0.04 1.80 1.74 1c4xA1 ARG 222 HG2 0.02 -0.10 0.03 -0.04 1.67 1.57 1c4xA1 ARG 222 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1c4xA1 ARG 222 HD2 0.01 0.07 -0.10 -0.04 3.22 3.15 1c4xA1 ARG 222 HD3 0.01 -0.09 0.03 -0.04 3.22 3.13 1c4xA1 LEU 223 H 0.05 0.24 0.00 -0.55 8.37 8.11 1c4xA1 LEU 223 HA 0.14 0.06 0.45 -0.75 4.35 4.25 1c4xA1 LEU 223 HB2 0.11 0.05 0.22 -0.04 1.64 1.98 1c4xA1 LEU 223 HB3 0.31 -0.08 0.05 -0.04 1.64 1.87 1c4xA1 LEU 223 HG 0.08 0.11 0.06 -0.04 1.64 1.85 1c4xA1 LEU 223 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 1c4xA1 LEU 223 HD23 0.15 -0.00 -0.06 -0.04 0.89 0.94 1c4xA1 PRO 224 HA 0.11 0.11 0.57 -0.51 4.44 4.72 1c4xA1 PRO 224 HB2 -0.11 -0.01 0.06 -0.04 2.28 2.17 1c4xA1 PRO 224 HB3 -0.02 0.00 0.14 -0.04 2.02 2.10 1c4xA1 PRO 224 HG2 -0.61 0.07 0.07 -0.04 2.03 1.52 1c4xA1 PRO 224 HG3 -0.10 -0.01 0.10 -0.04 2.03 1.98 1c4xA1 PRO 224 HD2 0.10 0.05 0.26 -0.04 3.68 4.05 1c4xA1 PRO 224 HD3 0.05 0.22 0.28 -0.04 3.65 4.15 1c4xA1 HIS 225 H 0.05 0.01 -0.14 -0.55 8.41 7.78 1c4xA1 HIS 225 HA 0.11 0.13 0.49 -0.75 4.63 4.60 1c4xA1 HIS 225 HB2 0.11 -0.10 -0.11 -0.04 3.26 3.12 1c4xA1 HIS 225 HB3 0.12 0.13 0.06 -0.04 3.20 3.46 1c4xA1 HIS 225 HD2 0.14 0.27 -0.05 -0.04 6.97 7.29 1c4xA1 HIS 225 HE1 0.10 0.05 0.12 -0.04 7.75 7.98 1c4xA1 ASP 226 H 0.16 0.20 0.20 -0.55 8.40 8.41 1c4xA1 ASP 226 HA 0.17 0.15 0.69 -0.75 4.63 4.89 1c4xA1 ASP 226 HB2 0.06 -0.02 0.25 -0.04 2.71 2.96 1c4xA1 ASP 226 HB3 0.18 -0.02 0.01 -0.04 2.70 2.83 1c4xA1 VAL 227 H 0.16 0.80 0.26 -0.55 8.24 8.91 1c4xA1 VAL 227 HA 0.15 0.23 0.85 -0.75 4.13 4.61 1c4xA1 VAL 227 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 1c4xA1 VAL 227 HG13 0.04 -0.05 -0.24 -0.04 0.97 0.67 1c4xA1 VAL 227 HG23 0.11 0.06 -0.11 -0.04 0.95 0.97 1c4xA1 LEU 228 H -0.09 0.46 0.27 -0.55 8.37 8.47 1c4xA1 LEU 228 HA -0.30 0.16 0.92 -0.75 4.35 4.38 1c4xA1 LEU 228 HB2 -1.13 0.14 0.07 -0.04 1.64 0.68 1c4xA1 LEU 228 HB3 -0.45 -0.12 0.21 -0.04 1.64 1.24 1c4xA1 LEU 228 HG -0.51 0.04 -0.04 -0.04 1.64 1.09 1c4xA1 LEU 228 HD13 -0.31 -0.02 -0.12 -0.04 0.93 0.44 1c4xA1 LEU 228 HD23 -0.67 0.00 -0.11 -0.04 0.89 0.07 1c4xA1 VAL 229 H -0.23 0.78 0.35 -0.55 8.24 8.59 1c4xA1 VAL 229 HA -0.04 0.10 0.95 -0.75 4.13 4.39 1c4xA1 VAL 229 HB -0.06 -0.04 0.09 -0.04 2.12 2.07 1c4xA1 VAL 229 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.89 1c4xA1 VAL 229 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.74 1c4xA1 PHE 230 H 0.15 0.76 0.54 -0.55 8.34 9.24 1c4xA1 PHE 230 HA 0.02 0.35 1.13 -0.75 4.62 5.36 1c4xA1 PHE 230 HB2 0.02 0.01 0.19 -0.04 3.15 3.33 1c4xA1 PHE 230 HB3 0.02 -0.12 0.02 -0.04 3.06 2.94 1c4xA1 PHE 230 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 1c4xA1 PHE 230 HE2 -0.10 0.03 -0.12 -0.04 7.38 7.15 1c4xA1 PHE 230 HZ -0.14 0.03 -0.14 -0.04 7.32 7.03 1c4xA1 HIS 231 H 0.24 0.52 0.37 -0.55 8.41 8.99 1c4xA1 HIS 231 HA 0.10 -0.07 0.72 -0.75 4.63 4.63 1c4xA1 HIS 231 HB2 0.05 0.01 -0.23 -0.04 3.26 3.06 1c4xA1 HIS 231 HB3 0.04 0.03 -0.01 -0.04 3.20 3.22 1c4xA1 HIS 231 HD2 0.04 0.30 0.06 -0.04 6.97 7.32 1c4xA1 HIS 231 HE1 0.04 0.10 -0.20 -0.04 7.75 7.65 1c4xA1 GLY 232 H 0.05 0.14 0.17 -0.55 8.43 8.25 1c4xA1 GLY 232 HA2 0.08 0.06 0.67 -0.51 4.01 4.31 1c4xA1 GLY 232 HA3 0.07 0.19 0.23 -0.51 4.01 4.00 1c4xA1 ARG 233 H 0.02 0.81 0.37 -0.55 8.46 9.11 1c4xA1 ARG 233 HA 0.03 0.05 0.39 -0.75 4.34 4.06 1c4xA1 ARG 233 HB2 -0.01 0.16 0.01 -0.04 1.90 2.02 1c4xA1 ARG 233 HB3 -0.04 -0.17 0.14 -0.04 1.80 1.69 1c4xA1 ARG 233 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1c4xA1 ARG 233 HG3 -0.01 0.01 0.08 -0.04 1.67 1.71 1c4xA1 ARG 233 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1c4xA1 ARG 233 HD3 -0.02 0.06 -0.05 -0.04 3.22 3.17 1c4xA1 GLN 234 H 0.03 0.40 -0.17 -0.55 8.47 8.18 1c4xA1 GLN 234 HA 0.04 0.25 0.82 -0.75 4.36 4.72 1c4xA1 GLN 234 HB2 0.12 -0.10 -0.17 -0.04 2.15 1.96 1c4xA1 GLN 234 HB3 0.18 0.03 0.07 -0.04 2.02 2.26 1c4xA1 GLN 234 HG2 0.31 0.04 -0.03 -0.04 2.40 2.68 1c4xA1 GLN 234 HG3 0.08 0.13 -0.10 -0.04 2.39 2.45 1c4xA1 GLN 234 HE21 -0.11 -0.13 0.05 -0.04 6.97 6.74 1c4xA1 GLN 234 HE22 0.00 0.13 -0.06 -0.04 7.69 7.73 1c4xA1 ASP 235 H 0.10 0.44 -0.30 -0.55 8.40 8.09 1c4xA1 ASP 235 HA 0.00 -0.18 0.30 -0.75 4.63 4.00 1c4xA1 ASP 235 HB2 0.11 0.02 0.01 -0.04 2.71 2.80 1c4xA1 ASP 235 HB3 0.25 0.15 0.13 -0.04 2.70 3.19 1c4xA1 ARG 236 H -0.13 0.19 0.22 -0.55 8.46 8.19 1c4xA1 ARG 236 HA -0.08 0.17 0.63 -0.75 4.34 4.31 1c4xA1 ARG 236 HB2 -0.18 0.14 0.08 -0.04 1.90 1.90 1c4xA1 ARG 236 HB3 -0.11 -0.09 0.14 -0.04 1.80 1.70 1c4xA1 ARG 236 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.52 1c4xA1 ARG 236 HG3 -0.06 0.19 0.07 -0.04 1.67 1.83 1c4xA1 ARG 236 HD2 -0.06 -0.00 0.04 -0.04 3.22 3.15 1c4xA1 ARG 236 HD3 -0.12 0.14 0.09 -0.04 3.22 3.28 1c4xA1 ILE 237 H -0.31 -0.04 -0.11 -0.55 8.25 7.24 1c4xA1 ILE 237 HA -0.33 0.11 0.69 -0.75 4.18 3.89 1c4xA1 ILE 237 HB -1.15 -0.06 0.10 -0.04 1.89 0.75 1c4xA1 ILE 237 HG12 -0.71 -0.10 0.11 -0.04 1.49 0.75 1c4xA1 ILE 237 HG13 -1.60 0.02 -0.01 -0.04 1.21 -0.41 1c4xA1 ILE 237 HG23 -0.59 0.01 -0.09 -0.04 0.93 0.22 1c4xA1 ILE 237 HD13 -0.58 0.04 -0.30 -0.04 0.88 0.01 1c4xA1 VAL 238 H -0.20 0.03 -0.03 -0.55 8.24 7.49 1c4xA1 VAL 238 HA -0.06 0.28 1.03 -0.75 4.13 4.63 1c4xA1 VAL 238 HB 0.09 -0.10 0.16 -0.04 2.12 2.23 1c4xA1 VAL 238 HG13 0.11 0.08 -0.12 -0.04 0.97 0.99 1c4xA1 VAL 238 HG23 -0.12 0.01 -0.08 -0.04 0.95 0.72 1c4xA1 PRO 239 HA -0.01 0.14 0.44 -0.51 4.44 4.50 1c4xA1 PRO 239 HB2 -0.03 -0.19 0.06 -0.04 2.28 2.07 1c4xA1 PRO 239 HB3 -0.03 0.13 0.15 -0.04 2.02 2.22 1c4xA1 PRO 239 HG2 -0.01 -0.05 0.12 -0.04 2.03 2.04 1c4xA1 PRO 239 HG3 -0.03 0.16 0.14 -0.04 2.03 2.26 1c4xA1 PRO 239 HD2 -0.02 0.12 0.29 -0.04 3.68 4.03 1c4xA1 PRO 239 HD3 -0.05 0.26 0.09 -0.04 3.65 3.90 1c4xA1 LEU 240 H -0.16 0.23 0.18 -0.55 8.37 8.08 1c4xA1 LEU 240 HA -0.96 0.06 0.39 -0.75 4.35 3.09 1c4xA1 LEU 240 HB2 -0.27 0.11 0.14 -0.04 1.64 1.58 1c4xA1 LEU 240 HB3 -0.15 0.01 0.06 -0.04 1.64 1.52 1c4xA1 LEU 240 HG -0.15 -0.06 -0.04 -0.04 1.64 1.35 1c4xA1 LEU 240 HD13 -0.28 0.01 -0.03 -0.04 0.93 0.58 1c4xA1 LEU 240 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.76 1c4xA1 ASP 241 H -0.07 0.04 -0.50 -0.55 8.40 7.33 1c4xA1 ASP 241 HA -0.01 0.06 0.28 -0.75 4.63 4.20 1c4xA1 ASP 241 HB2 -0.01 0.07 -0.03 -0.04 2.71 2.70 1c4xA1 ASP 241 HB3 0.01 0.07 0.03 -0.04 2.70 2.78 1c4xA1 THR 242 H 0.03 0.42 -0.31 -0.55 8.28 7.87 1c4xA1 THR 242 HA 0.05 0.16 0.33 -0.75 4.39 4.18 1c4xA1 THR 242 HB 0.08 -0.06 -0.12 -0.04 4.32 4.19 1c4xA1 THR 242 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 1c4xA1 SER 243 H 0.11 0.19 -0.15 -0.55 8.46 8.07 1c4xA1 SER 243 HA 0.13 0.02 0.29 -0.75 4.49 4.19 1c4xA1 SER 243 HB2 0.04 0.11 0.03 -0.04 3.95 4.08 1c4xA1 SER 243 HB3 0.11 0.01 -0.10 -0.04 3.93 3.90 1c4xA1 LEU 244 H 0.02 0.47 -0.24 -0.55 8.37 8.08 1c4xA1 LEU 244 HA 0.01 0.05 0.34 -0.75 4.35 3.99 1c4xA1 LEU 244 HB2 0.03 0.06 0.04 -0.04 1.64 1.73 1c4xA1 LEU 244 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 1c4xA1 LEU 244 HG -0.04 0.09 -0.07 -0.04 1.64 1.57 1c4xA1 LEU 244 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1c4xA1 LEU 244 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 1c4xA1 TYR 245 H 0.19 0.48 -0.27 -0.55 8.29 8.14 1c4xA1 TYR 245 HA 0.09 0.02 0.39 -0.75 4.56 4.31 1c4xA1 TYR 245 HB2 0.06 0.00 0.11 -0.04 3.06 3.19 1c4xA1 TYR 245 HB3 0.06 0.16 0.18 -0.04 2.98 3.33 1c4xA1 TYR 245 HD2 0.08 -0.01 -0.12 -0.04 7.15 7.06 1c4xA1 TYR 245 HE2 -0.05 0.03 -0.01 -0.04 6.85 6.78 1c4xA1 LEU 246 H 0.23 0.44 -0.19 -0.55 8.37 8.30 1c4xA1 LEU 246 HA 0.09 0.05 0.33 -0.75 4.35 4.07 1c4xA1 LEU 246 HB2 0.11 0.02 0.04 -0.04 1.64 1.77 1c4xA1 LEU 246 HB3 0.09 -0.01 -0.09 -0.04 1.64 1.59 1c4xA1 LEU 246 HG 0.27 0.14 -0.10 -0.04 1.64 1.91 1c4xA1 LEU 246 HD13 0.11 -0.06 -0.23 -0.04 0.93 0.70 1c4xA1 LEU 246 HD23 0.20 0.02 -0.15 -0.04 0.89 0.92 1c4xA1 THR 247 H 0.03 0.62 -0.21 -0.55 8.28 8.18 1c4xA1 THR 247 HA -0.02 0.01 0.26 -0.75 4.39 3.89 1c4xA1 THR 247 HB -0.02 0.04 0.00 -0.04 4.32 4.30 1c4xA1 THR 247 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.94 1c4xA1 LYS 248 H -0.08 0.35 -0.45 -0.55 8.42 7.68 1c4xA1 LYS 248 HA -0.16 0.03 0.44 -0.75 4.32 3.88 1c4xA1 LYS 248 HB2 -0.17 -0.08 0.06 -0.04 1.87 1.64 1c4xA1 LYS 248 HB3 -0.29 0.08 0.18 -0.04 1.79 1.72 1c4xA1 LYS 248 HG2 -1.26 0.03 -0.32 -0.04 1.46 -0.13 1c4xA1 LYS 248 HG3 -0.37 -0.02 -0.03 -0.04 1.46 1.00 1c4xA1 LYS 248 HD2 -0.15 -0.05 -0.03 -0.04 1.69 1.42 1c4xA1 LYS 248 HD3 -0.19 -0.03 -0.03 -0.04 1.68 1.39 1c4xA1 LYS 248 HE2 -0.31 0.03 -0.06 -0.04 2.99 2.61 1c4xA1 LYS 248 HE3 -0.13 -0.03 -0.03 -0.04 2.99 2.76 1c4xA1 HIS 249 H -0.17 0.34 -0.12 -0.55 8.41 7.91 1c4xA1 HIS 249 HA -0.12 0.19 0.80 -0.75 4.63 4.75 1c4xA1 HIS 249 HB2 -0.32 0.03 0.05 -0.04 3.26 2.98 1c4xA1 HIS 249 HB3 -0.16 -0.01 0.05 -0.04 3.20 3.03 1c4xA1 HIS 249 HD2 -0.96 0.29 0.09 -0.04 6.97 6.33 1c4xA1 HIS 249 HE1 -0.08 -0.05 -0.04 -0.04 7.75 7.54 1c4xA1 LEU 250 H -0.02 0.40 -0.13 -0.55 8.37 8.07 1c4xA1 LEU 250 HA 0.01 0.12 0.18 -0.75 4.35 3.90 1c4xA1 LEU 250 HB2 0.00 0.02 -0.10 -0.04 1.64 1.53 1c4xA1 LEU 250 HB3 0.03 -0.01 -0.21 -0.04 1.64 1.41 1c4xA1 LEU 250 HG 0.04 -0.07 0.01 -0.04 1.64 1.58 1c4xA1 LEU 250 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 1c4xA1 LEU 250 HD23 0.06 0.03 0.02 -0.04 0.89 0.96 1c4xA1 LYS 251 H -0.05 0.33 0.18 -0.55 8.42 8.32 1c4xA1 LYS 251 HA -0.15 0.03 0.43 -0.75 4.32 3.87 1c4xA1 LYS 251 HB2 -0.13 0.05 -0.05 -0.04 1.87 1.70 1c4xA1 LYS 251 HB3 -0.40 0.12 0.08 -0.04 1.79 1.55 1c4xA1 LYS 251 HG2 -0.41 -0.13 0.02 -0.04 1.46 0.90 1c4xA1 LYS 251 HG3 -0.16 0.09 0.08 -0.04 1.46 1.42 1c4xA1 LYS 251 HD2 -0.12 0.15 -0.24 -0.04 1.69 1.44 1c4xA1 LYS 251 HD3 -0.44 -0.05 -0.06 -0.04 1.68 1.10 1c4xA1 LYS 251 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 1c4xA1 LYS 251 HE3 -0.07 -0.10 0.00 -0.04 2.99 2.78 1c4xA1 HIS 252 H -0.03 0.19 -0.11 -0.55 8.41 7.92 1c4xA1 HIS 252 HA 0.01 0.15 0.91 -0.75 4.63 4.95 1c4xA1 HIS 252 HB2 0.06 0.26 0.22 -0.04 3.26 3.76 1c4xA1 HIS 252 HB3 0.04 -0.10 0.03 -0.04 3.20 3.12 1c4xA1 HIS 252 HD2 0.03 0.19 -0.37 -0.04 6.97 6.78 1c4xA1 HIS 252 HE1 0.00 -0.09 -0.04 -0.04 7.75 7.59 1c4xA1 ALA 253 H 0.05 0.32 0.10 -0.55 8.40 8.32 1c4xA1 ALA 253 HA 0.03 0.40 0.81 -0.75 4.34 4.83 1c4xA1 ALA 253 HB3 0.00 0.01 -0.13 -0.04 1.41 1.24 1c4xA1 GLU 254 H -0.07 0.42 0.31 -0.55 8.60 8.71 1c4xA1 GLU 254 HA -0.06 0.11 0.72 -0.75 4.29 4.31 1c4xA1 GLU 254 HB2 -0.11 0.02 0.06 -0.04 2.09 2.02 1c4xA1 GLU 254 HB3 -0.10 -0.03 0.01 -0.04 1.99 1.83 1c4xA1 GLU 254 HG2 -0.03 0.05 0.13 -0.04 2.34 2.44 1c4xA1 GLU 254 HG3 -0.01 0.04 -0.38 -0.04 2.34 1.95 1c4xA1 LEU 255 H -0.08 0.20 0.15 -0.55 8.37 8.10 1c4xA1 LEU 255 HA -0.15 0.30 1.08 -0.75 4.35 4.83 1c4xA1 LEU 255 HB2 -0.04 0.03 -0.08 -0.04 1.64 1.50 1c4xA1 LEU 255 HB3 -0.05 0.00 0.06 -0.04 1.64 1.61 1c4xA1 LEU 255 HG -0.03 -0.02 -0.45 -0.04 1.64 1.09 1c4xA1 LEU 255 HD13 0.01 0.03 -0.21 -0.04 0.93 0.72 1c4xA1 LEU 255 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 1c4xA1 VAL 256 H -0.18 0.66 0.32 -0.55 8.24 8.50 1c4xA1 VAL 256 HA -0.05 0.14 0.84 -0.75 4.13 4.31 1c4xA1 VAL 256 HB -0.26 -0.01 0.13 -0.04 2.12 1.93 1c4xA1 VAL 256 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 1c4xA1 VAL 256 HG23 -0.20 0.02 -0.21 -0.04 0.95 0.52 1c4xA1 VAL 257 H 0.01 0.23 0.07 -0.55 8.24 8.00 1c4xA1 VAL 257 HA 0.10 0.30 1.08 -0.75 4.13 4.85 1c4xA1 VAL 257 HB 0.01 -0.02 0.16 -0.04 2.12 2.23 1c4xA1 VAL 257 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 1c4xA1 VAL 257 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 1c4xA1 LEU 258 H 0.10 0.26 0.18 -0.55 8.37 8.37 1c4xA1 LEU 258 HA 0.02 0.12 0.58 -0.75 4.35 4.32 1c4xA1 LEU 258 HB2 0.05 -0.11 0.02 -0.04 1.64 1.56 1c4xA1 LEU 258 HB3 0.01 0.10 0.03 -0.04 1.64 1.75 1c4xA1 LEU 258 HG 0.18 0.00 -0.09 -0.04 1.64 1.68 1c4xA1 LEU 258 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 1c4xA1 LEU 258 HD23 0.07 0.03 -0.11 -0.04 0.89 0.84 1c4xA1 ASP 259 H -0.03 0.16 0.19 -0.55 8.40 8.18 1c4xA1 ASP 259 HA -0.09 0.08 0.76 -0.75 4.63 4.63 1c4xA1 ASP 259 HB2 -0.04 0.07 0.11 -0.04 2.71 2.81 1c4xA1 ASP 259 HB3 -0.07 0.04 0.03 -0.04 2.70 2.66 1c4xA1 ARG 260 H -0.36 0.16 0.14 -0.55 8.46 7.84 1c4xA1 ARG 260 HA -1.75 0.03 0.28 -0.75 4.34 2.14 1c4xA1 ARG 260 HB2 -0.17 0.15 -0.19 -0.04 1.90 1.65 1c4xA1 ARG 260 HB3 -0.20 0.01 0.22 -0.04 1.80 1.80 1c4xA1 ARG 260 HG2 -0.15 0.01 0.03 -0.04 1.67 1.53 1c4xA1 ARG 260 HG3 -0.22 -0.05 -0.01 -0.04 1.67 1.35 1c4xA1 ARG 260 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 1c4xA1 ARG 260 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 1c4xA1 CYS 261 H -0.27 0.09 -0.21 -0.55 8.50 7.56 1c4xA1 CYS 261 HA 0.04 0.07 0.74 -0.75 4.58 4.68 1c4xA1 CYS 261 HB2 -0.02 0.27 -0.52 -0.04 2.97 2.67 1c4xA1 CYS 261 HB3 -0.01 -0.02 -0.17 -0.04 2.97 2.73 1c4xA1 GLY 262 H 0.11 0.04 -0.03 -0.55 8.43 8.01 1c4xA1 GLY 262 HA2 0.05 0.21 0.15 -0.51 4.01 3.91 1c4xA1 GLY 262 HA3 0.03 0.06 0.06 -0.51 4.01 3.64 1c4xA1 HIS 263 H -0.07 0.53 0.13 -0.55 8.41 8.46 1c4xA1 HIS 263 HA -0.11 0.05 0.61 -0.75 4.63 4.42 1c4xA1 HIS 263 HB2 -0.38 -0.11 0.24 -0.04 3.26 2.97 1c4xA1 HIS 263 HB3 -0.47 0.19 0.22 -0.04 3.20 3.10 1c4xA1 HIS 263 HD2 0.04 0.08 -0.02 -0.04 6.97 7.02 1c4xA1 HIS 263 HE1 -0.08 0.24 0.17 -0.04 7.75 8.04 1c4xA1 TRP 264 H 0.06 0.24 -0.06 -0.55 7.97 7.66 1c4xA1 TRP 264 HA -0.19 0.21 0.75 -0.75 4.62 4.65 1c4xA1 TRP 264 HB2 -0.04 -0.01 0.10 -0.04 3.23 3.24 1c4xA1 TRP 264 HB3 -0.05 -0.04 0.16 -0.04 3.23 3.27 1c4xA1 TRP 264 HD1 -0.17 0.05 -0.18 -0.04 7.22 6.88 1c4xA1 TRP 264 HE1 0.00 0.02 -0.08 -0.04 10.20 10.10 1c4xA1 TRP 264 HE3 -0.45 -0.06 -0.08 -0.04 7.59 6.95 1c4xA1 TRP 264 HZ2 -0.56 0.04 -0.09 -0.04 7.44 6.79 1c4xA1 TRP 264 HZ3 -0.47 -0.00 -0.11 -0.04 7.13 6.52 1c4xA1 TRP 264 HH2 -0.33 0.02 -0.09 -0.04 7.19 6.75 1c4xA1 ALA 265 H 0.03 0.40 -0.42 -0.55 8.40 7.86 1c4xA1 ALA 265 HA 0.08 -0.02 0.21 -0.75 4.34 3.86 1c4xA1 ALA 265 HB3 0.00 0.04 -0.05 -0.04 1.41 1.35 1c4xA1 GLN 266 H 0.01 0.14 -0.23 -0.55 8.47 7.84 1c4xA1 GLN 266 HA 0.26 0.04 0.20 -0.75 4.36 4.10 1c4xA1 GLN 266 HB2 0.07 0.06 0.00 -0.04 2.15 2.24 1c4xA1 GLN 266 HB3 0.11 -0.03 -0.01 -0.04 2.02 2.05 1c4xA1 GLN 266 HG2 -0.26 0.06 -0.33 -0.04 2.40 1.84 1c4xA1 GLN 266 HG3 -0.42 0.18 -0.05 -0.04 2.39 2.05 1c4xA1 GLN 266 HE21 -0.63 -0.10 0.00 -0.04 6.97 6.20 1c4xA1 GLN 266 HE22 -0.93 0.37 0.09 -0.04 7.69 7.17 1c4xA1 LEU 267 H 0.09 0.31 -0.50 -0.55 8.37 7.72 1c4xA1 LEU 267 HA -0.01 0.20 0.83 -0.75 4.35 4.62 1c4xA1 LEU 267 HB2 0.32 -0.02 0.07 -0.04 1.64 1.98 1c4xA1 LEU 267 HB3 0.15 0.02 0.04 -0.04 1.64 1.80 1c4xA1 LEU 267 HG -0.28 -0.12 -0.10 -0.04 1.64 1.10 1c4xA1 LEU 267 HD13 -0.47 0.03 0.01 -0.04 0.93 0.46 1c4xA1 LEU 267 HD23 -0.26 0.05 -0.19 -0.04 0.89 0.45 1c4xA1 GLU 268 H 0.21 0.38 0.09 -0.55 8.60 8.73 1c4xA1 GLU 268 HA 0.21 0.17 0.62 -0.75 4.29 4.54 1c4xA1 GLU 268 HB2 0.14 -0.00 0.03 -0.04 2.09 2.22 1c4xA1 GLU 268 HB3 0.22 0.01 0.15 -0.04 1.99 2.33 1c4xA1 GLU 268 HG2 0.41 0.06 -0.01 -0.04 2.34 2.76 1c4xA1 GLU 268 HG3 0.25 0.44 -0.15 -0.04 2.34 2.84 1c4xA1 ARG 269 H 0.13 0.60 -0.05 -0.55 8.46 8.59 1c4xA1 ARG 269 HA 0.07 0.22 0.90 -0.75 4.34 4.77 1c4xA1 ARG 269 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 1c4xA1 ARG 269 HB3 0.01 -0.06 0.16 -0.04 1.80 1.87 1c4xA1 ARG 269 HG2 0.06 -0.15 -0.63 -0.04 1.67 0.91 1c4xA1 ARG 269 HG3 0.01 -0.07 -0.20 -0.04 1.67 1.37 1c4xA1 ARG 269 HD2 0.02 0.01 0.08 -0.04 3.22 3.30 1c4xA1 ARG 269 HD3 -0.02 0.21 -0.00 -0.04 3.22 3.37 1c4xA1 TRP 270 H 0.26 0.36 -0.27 -0.55 7.97 7.78 1c4xA1 TRP 270 HA -0.06 0.01 0.43 -0.75 4.62 4.24 1c4xA1 TRP 270 HB2 -0.02 0.39 0.11 -0.04 3.23 3.67 1c4xA1 TRP 270 HB3 -0.02 0.02 0.00 -0.04 3.23 3.19 1c4xA1 TRP 270 HD1 -0.01 0.02 -0.09 -0.04 7.22 7.11 1c4xA1 TRP 270 HE1 0.01 0.03 -0.01 -0.04 10.20 10.19 1c4xA1 TRP 270 HE3 -0.06 -0.04 0.02 -0.04 7.59 7.48 1c4xA1 TRP 270 HZ2 0.03 0.07 -0.05 -0.04 7.44 7.44 1c4xA1 TRP 270 HZ3 -0.05 -0.02 -0.14 -0.04 7.13 6.88 1c4xA1 TRP 270 HH2 -0.01 0.06 -0.09 -0.04 7.19 7.11 1c4xA1 ASP 271 H 0.06 0.09 -0.33 -0.55 8.40 7.67 1c4xA1 ASP 271 HA -0.12 0.12 0.33 -0.75 4.63 4.21 1c4xA1 ASP 271 HB2 -0.03 0.05 0.01 -0.04 2.71 2.70 1c4xA1 ASP 271 HB3 0.02 0.03 0.06 -0.04 2.70 2.76 1c4xA1 ALA 272 H -0.10 0.17 -0.39 -0.55 8.40 7.54 1c4xA1 ALA 272 HA -0.11 0.20 0.80 -0.75 4.34 4.47 1c4xA1 ALA 272 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 1c4xA1 MET 273 H -0.21 0.47 0.09 -0.55 8.47 8.27 1c4xA1 MET 273 HA -0.31 0.05 0.38 -0.75 4.52 3.88 1c4xA1 MET 273 HB2 -0.39 -0.04 -0.03 -0.04 2.15 1.64 1c4xA1 MET 273 HB3 -0.15 -0.00 0.03 -0.04 2.03 1.87 1c4xA1 MET 273 HG2 -0.26 0.06 -0.37 -0.04 2.63 2.02 1c4xA1 MET 273 HG3 -0.97 0.00 -0.09 -0.04 2.56 1.46 1c4xA1 MET 273 HE3 -0.24 -0.02 -0.36 -0.04 2.10 1.44 1c4xA1 GLY 274 H -1.21 0.52 0.01 -0.55 8.43 7.20 1c4xA1 GLY 274 HA2 -2.27 -0.02 0.32 -0.51 4.01 1.53 1c4xA1 GLY 274 HA3 -1.78 0.13 0.28 -0.51 4.01 2.14 1c4xA1 PRO 275 HA -0.14 0.04 0.39 -0.51 4.44 4.22 1c4xA1 PRO 275 HB2 -0.12 0.05 -0.01 -0.04 2.28 2.16 1c4xA1 PRO 275 HB3 -0.10 -0.01 0.04 -0.04 2.02 1.92 1c4xA1 PRO 275 HG2 -0.16 0.16 0.07 -0.04 2.03 2.06 1c4xA1 PRO 275 HG3 -0.18 -0.01 0.02 -0.04 2.03 1.82 1c4xA1 PRO 275 HD2 -0.38 0.08 -0.76 -0.04 3.68 2.58 1c4xA1 PRO 275 HD3 -0.54 0.14 -0.05 -0.04 3.65 3.15 1c4xA1 MET 276 H -0.18 0.38 -0.24 -0.55 8.47 7.88 1c4xA1 MET 276 HA -0.04 0.01 0.38 -0.75 4.52 4.12 1c4xA1 MET 276 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 1c4xA1 MET 276 HB3 0.14 -0.02 -0.09 -0.04 2.03 2.02 1c4xA1 MET 276 HG2 -0.01 -0.02 -0.00 -0.04 2.63 2.56 1c4xA1 MET 276 HG3 -0.02 0.06 0.02 -0.04 2.56 2.58 1c4xA1 MET 276 HE3 0.07 -0.02 -0.19 -0.04 2.10 1.92 1c4xA1 LEU 277 H -0.22 0.72 -0.13 -0.55 8.37 8.19 1c4xA1 LEU 277 HA -0.29 0.02 0.38 -0.75 4.35 3.71 1c4xA1 LEU 277 HB2 -0.25 0.16 0.06 -0.04 1.64 1.57 1c4xA1 LEU 277 HB3 -0.18 0.04 -0.05 -0.04 1.64 1.41 1c4xA1 LEU 277 HG -0.23 0.02 -0.12 -0.04 1.64 1.26 1c4xA1 LEU 277 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.55 1c4xA1 LEU 277 HD23 0.12 -0.03 -0.14 -0.04 0.89 0.79 1c4xA1 MET 278 H -0.12 0.57 -0.08 -0.55 8.47 8.28 1c4xA1 MET 278 HA 0.19 0.02 0.32 -0.75 4.52 4.30 1c4xA1 MET 278 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 1c4xA1 MET 278 HB3 0.07 -0.01 -0.03 -0.04 2.03 2.01 1c4xA1 MET 278 HG2 0.12 -0.03 -0.03 -0.04 2.63 2.65 1c4xA1 MET 278 HG3 0.31 -0.00 0.02 -0.04 2.56 2.85 1c4xA1 MET 278 HE3 0.12 -0.03 -0.15 -0.04 2.10 2.00 1c4xA1 GLU 279 H -0.02 0.51 -0.19 -0.55 8.60 8.35 1c4xA1 GLU 279 HA 0.05 -0.01 0.41 -0.75 4.29 3.98 1c4xA1 GLU 279 HB2 0.00 -0.03 0.07 -0.04 2.09 2.10 1c4xA1 GLU 279 HB3 0.00 0.09 0.09 -0.04 1.99 2.13 1c4xA1 GLU 279 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.20 1c4xA1 GLU 279 HG3 0.03 0.04 -0.26 -0.04 2.34 2.11 1c4xA1 HIS 280 H 0.01 0.47 -0.20 -0.55 8.41 8.15 1c4xA1 HIS 280 HA -0.04 -0.03 0.41 -0.75 4.63 4.22 1c4xA1 HIS 280 HB2 -0.12 -0.03 0.10 -0.04 3.26 3.17 1c4xA1 HIS 280 HB3 -0.37 0.09 0.15 -0.04 3.20 3.03 1c4xA1 HIS 280 HD2 -0.17 -0.06 -0.20 -0.04 6.97 6.49 1c4xA1 HIS 280 HE1 0.01 -0.04 -0.21 -0.04 7.75 7.47 1c4xA1 PHE 281 H -0.06 0.46 -0.23 -0.55 8.34 7.96 1c4xA1 PHE 281 HA -0.47 0.04 0.51 -0.75 4.62 3.95 1c4xA1 PHE 281 HB2 -0.03 0.02 0.10 -0.04 3.15 3.19 1c4xA1 PHE 281 HB3 -0.14 -0.02 -0.08 -0.04 3.06 2.77 1c4xA1 PHE 281 HD2 -0.68 0.03 -0.20 -0.04 7.28 6.39 1c4xA1 PHE 281 HE2 -0.12 -0.03 -0.26 -0.04 7.38 6.93 1c4xA1 PHE 281 HZ -0.05 -0.05 -0.24 -0.04 7.32 6.94 1c4xA1 ARG 282 H 0.28 0.77 0.12 -0.55 8.46 9.07 1c4xA1 ARG 282 HA 0.23 -0.05 0.35 -0.75 4.34 4.11 1c4xA1 ARG 282 HB2 0.17 0.28 0.14 -0.04 1.90 2.44 1c4xA1 ARG 282 HB3 0.09 -0.08 0.05 -0.04 1.80 1.82 1c4xA1 ARG 282 HG2 0.05 -0.09 -0.05 -0.04 1.67 1.54 1c4xA1 ARG 282 HG3 0.07 0.00 0.03 -0.04 1.67 1.73 1c4xA1 ARG 282 HD2 0.13 0.03 -0.04 -0.04 3.22 3.29 1c4xA1 ARG 282 HD3 0.04 -0.08 -0.03 -0.04 3.22 3.11 1c4xA1 ALA 283 H 0.07 0.38 -0.26 -0.55 8.40 8.04 1c4xA1 ALA 283 HA 0.04 0.05 0.39 -0.75 4.34 4.07 1c4xA1 ALA 283 HB3 0.02 0.00 0.05 -0.04 1.41 1.44