============================================================================= 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. HIS 5 0.900 10.838 13.892 -3.270 -99.200 -91.000 TYR 7 0.840 15.407 18.400 -11.276 -99.200 -91.000 TYR 33 0.840 32.804 24.502 5.410 -99.200 -91.000 TRP 40 1.040 38.165 37.462 -2.585 -99.200 -91.000 TRP6 40 1.020 38.420 37.632 -0.238 -99.200 -91.000 HIS 43 0.900 30.184 38.572 0.550 -99.200 -91.000 TYR 46 0.840 32.761 29.906 4.462 -99.200 -91.000 TRP 49 1.040 28.631 33.429 -0.046 -99.200 -91.000 TRP6 49 1.020 28.894 31.094 0.224 -99.200 -91.000 TRP 53 1.040 25.477 30.214 2.920 -99.200 -91.000 TRP6 53 1.020 25.763 28.462 4.482 -99.200 -91.000 PHE 70 1.000 26.980 16.172 6.192 -99.200 -91.000 TYR 75 0.840 40.292 29.174 7.908 -99.200 -91.000 HIS 90 0.900 27.553 34.490 11.707 -99.200 -91.000 TRP 105 1.040 31.132 10.071 8.373 -99.200 -91.000 TRP6 105 1.020 30.916 11.081 6.243 -99.200 -91.000 TYR 107 0.840 36.911 10.110 7.130 -99.200 -91.000 PHE 116 1.000 49.255 15.475 9.171 -99.200 -91.000 PHE 117 1.000 48.613 11.847 16.832 -99.200 -91.000 HIS 121 0.900 38.230 14.461 13.306 -99.200 -91.000 TRP 126 1.040 20.175 18.810 15.356 -99.200 -91.000 TRP6 126 1.020 19.647 17.289 17.094 -99.200 -91.000 PHE 127 1.000 24.457 25.665 15.069 -99.200 -91.000 TYR 133 0.840 15.645 19.389 19.673 -99.200 -91.000 PHE 134 1.000 9.996 14.578 14.601 -99.200 -91.000 PHE 135 1.000 16.868 13.094 18.570 -99.200 -91.000 TYR 144 0.840 20.873 -2.889 23.166 -99.200 -91.000 TYR 152 0.840 22.458 -4.869 27.584 -99.200 -91.000 TRP 173 1.040 26.141 9.443 14.172 -99.200 -91.000 TRP6 173 1.020 24.887 10.783 12.680 -99.200 -91.000 HIS 188 0.900 29.555 17.101 -5.973 -99.200 -91.000 HIS 206 0.900 7.259 16.652 10.792 -99.200 -91.000 PHE 214 1.000 20.912 26.332 1.944 -99.200 -91.000 PHE 215 1.000 25.495 25.917 0.072 -99.200 -91.000 PHE 241 1.000 21.040 19.441 -8.129 -99.200 -91.000 TYR 244 0.840 27.102 15.060 -10.691 -99.200 -91.000 TYR 245 0.840 16.616 15.690 -8.314 -99.200 -91.000 PHE 251 1.000 22.553 5.869 -8.416 -99.200 -91.000 TYR 255 0.840 9.580 8.554 -6.651 -99.200 -91.000 PHE 264 1.000 12.601 26.384 -5.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nw5A1 GLY 36 HA2 0.02 -0.03 0.15 -0.51 4.01 3.64 1nw5A1 GLY 36 HA3 0.03 -0.01 0.20 -0.51 4.01 3.72 1nw5A1 THR 37 H 0.03 0.03 0.07 -0.55 8.28 7.87 1nw5A1 THR 37 HA 0.08 0.35 0.60 -0.75 4.39 4.67 1nw5A1 THR 37 HB 0.03 -0.06 0.01 -0.04 4.32 4.26 1nw5A1 THR 37 HG23 0.02 -0.02 0.07 -0.04 1.22 1.25 1nw5A1 THR 38 H 0.16 0.53 0.45 -0.55 8.28 8.86 1nw5A1 THR 38 HA 0.01 0.20 0.70 -0.75 4.39 4.55 1nw5A1 THR 38 HB -0.03 0.05 -0.07 -0.04 4.32 4.22 1nw5A1 THR 38 HG23 0.07 0.03 -0.25 -0.04 1.22 1.03 1nw5A1 ARG 39 H -0.18 0.28 0.24 -0.55 8.46 8.25 1nw5A1 ARG 39 HA 0.04 0.17 1.07 -0.75 4.34 4.86 1nw5A1 ARG 39 HB2 -0.04 0.18 0.00 -0.04 1.90 2.00 1nw5A1 ARG 39 HB3 0.01 -0.11 -0.11 -0.04 1.80 1.55 1nw5A1 ARG 39 HG2 0.03 0.02 -0.29 -0.04 1.67 1.39 1nw5A1 ARG 39 HG3 0.00 0.10 -0.24 -0.04 1.67 1.50 1nw5A1 ARG 39 HD2 0.02 -0.11 -0.07 -0.04 3.22 3.02 1nw5A1 ARG 39 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.06 1nw5A1 HIS 40 H 0.17 0.61 0.34 -0.55 8.41 8.98 1nw5A1 HIS 40 HA 0.15 0.32 1.08 -0.75 4.63 5.43 1nw5A1 HIS 40 HB2 0.25 -0.06 0.11 -0.04 3.26 3.53 1nw5A1 HIS 40 HB3 0.26 -0.08 -0.03 -0.04 3.20 3.31 1nw5A1 HIS 40 HD2 0.23 0.05 -0.27 -0.04 6.97 6.93 1nw5A1 HIS 40 HE1 -0.00 0.27 -0.32 -0.04 7.75 7.65 1nw5A1 VAL 41 H 0.20 0.65 0.41 -0.55 8.24 8.96 1nw5A1 VAL 41 HA 0.16 0.49 1.14 -0.75 4.13 5.17 1nw5A1 VAL 41 HB 0.29 -0.08 0.07 -0.04 2.12 2.37 1nw5A1 VAL 41 HG13 0.08 -0.04 -0.32 -0.04 0.97 0.65 1nw5A1 VAL 41 HG23 0.12 0.05 -0.18 -0.04 0.95 0.90 1nw5A1 TYR 42 H -0.08 0.47 0.35 -0.55 8.29 8.48 1nw5A1 TYR 42 HA 0.14 0.34 0.96 -0.75 4.56 5.25 1nw5A1 TYR 42 HB2 -0.26 -0.00 0.12 -0.04 3.06 2.88 1nw5A1 TYR 42 HB3 -0.76 0.02 -0.17 -0.04 2.98 2.03 1nw5A1 TYR 42 HD2 -0.37 0.03 -0.19 -0.04 7.15 6.59 1nw5A1 TYR 42 HE2 -0.16 -0.01 -0.13 -0.04 6.85 6.51 1nw5A1 ASP 43 H 0.40 0.53 0.37 -0.55 8.40 9.15 1nw5A1 ASP 43 HA -0.10 0.04 0.41 -0.75 4.63 4.24 1nw5A1 ASP 43 HB2 -0.11 0.10 -0.35 -0.04 2.71 2.31 1nw5A1 ASP 43 HB3 0.05 0.03 -0.18 -0.04 2.70 2.55 1nw5A1 VAL 44 H 0.06 0.18 0.17 -0.55 8.24 8.11 1nw5A1 VAL 44 HA 0.18 0.27 1.05 -0.75 4.13 4.88 1nw5A1 VAL 44 HB 0.08 -0.02 0.17 -0.04 2.12 2.31 1nw5A1 VAL 44 HG13 0.10 -0.01 -0.32 -0.04 0.97 0.70 1nw5A1 VAL 44 HG23 0.25 -0.01 -0.05 -0.04 0.95 1.10 1nw5A1 CYS 45 H 0.05 0.46 0.06 -0.55 8.50 8.52 1nw5A1 CYS 45 HA 0.05 0.06 0.33 -0.75 4.58 4.27 1nw5A1 CYS 45 HB2 0.04 -0.07 0.08 -0.04 2.97 2.97 1nw5A1 CYS 45 HB3 0.03 0.23 0.10 -0.04 2.97 3.29 1nw5A1 ASP 46 H 0.04 0.17 0.13 -0.55 8.40 8.19 1nw5A1 ASP 46 HA 0.08 0.07 0.55 -0.75 4.63 4.56 1nw5A1 ASP 46 HB2 0.08 0.10 0.15 -0.04 2.71 2.99 1nw5A1 ASP 46 HB3 0.05 0.01 0.14 -0.04 2.70 2.86 1nw5A1 CYS 47 H 0.04 0.15 0.22 -0.55 8.50 8.36 1nw5A1 CYS 47 HA -0.20 0.15 0.39 -0.75 4.58 4.15 1nw5A1 CYS 47 HB2 -0.89 0.04 0.06 -0.04 2.97 2.14 1nw5A1 CYS 47 HB3 -0.53 0.17 0.18 -0.04 2.97 2.75 1nw5A1 LEU 48 H -0.03 0.05 -0.16 -0.55 8.37 7.69 1nw5A1 LEU 48 HA -0.15 0.16 0.43 -0.75 4.35 4.03 1nw5A1 LEU 48 HB2 0.03 -0.05 0.01 -0.04 1.64 1.59 1nw5A1 LEU 48 HB3 -0.02 0.12 -0.02 -0.04 1.64 1.68 1nw5A1 LEU 48 HG 0.04 -0.11 0.01 -0.04 1.64 1.54 1nw5A1 LEU 48 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 1nw5A1 LEU 48 HD23 -0.09 0.01 -0.17 -0.04 0.89 0.60 1nw5A1 ASP 49 H -0.00 0.04 -0.34 -0.55 8.40 7.55 1nw5A1 ASP 49 HA 0.01 0.13 0.41 -0.75 4.63 4.43 1nw5A1 ASP 49 HB2 0.03 0.04 0.05 -0.04 2.71 2.79 1nw5A1 ASP 49 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 1nw5A1 THR 50 H -0.02 0.26 -0.34 -0.55 8.28 7.63 1nw5A1 THR 50 HA 0.27 0.07 0.39 -0.75 4.39 4.37 1nw5A1 THR 50 HB -0.11 0.07 0.10 -0.04 4.32 4.34 1nw5A1 THR 50 HG23 -0.28 0.01 -0.30 -0.04 1.22 0.61 1nw5A1 LEU 51 H -0.19 0.49 -0.04 -0.55 8.37 8.09 1nw5A1 LEU 51 HA -0.15 0.07 0.27 -0.75 4.35 3.80 1nw5A1 LEU 51 HB2 -0.23 -0.03 0.11 -0.04 1.64 1.45 1nw5A1 LEU 51 HB3 -0.17 0.05 -0.08 -0.04 1.64 1.41 1nw5A1 LEU 51 HG -0.57 -0.05 0.02 -0.04 1.64 1.00 1nw5A1 LEU 51 HD13 -0.90 -0.04 -0.09 -0.04 0.93 -0.15 1nw5A1 LEU 51 HD23 -0.19 0.02 -0.17 -0.04 0.89 0.51 1nw5A1 ALA 52 H -0.05 0.38 -0.37 -0.55 8.40 7.81 1nw5A1 ALA 52 HA -0.02 0.06 0.37 -0.75 4.34 3.99 1nw5A1 ALA 52 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 1nw5A1 LYS 53 H 0.06 0.32 -0.52 -0.55 8.42 7.73 1nw5A1 LYS 53 HA 0.06 0.08 0.59 -0.75 4.32 4.30 1nw5A1 LYS 53 HB2 0.35 0.10 0.07 -0.04 1.87 2.36 1nw5A1 LYS 53 HB3 0.20 -0.06 0.11 -0.04 1.79 1.99 1nw5A1 LYS 53 HG2 0.05 -0.03 -0.06 -0.04 1.46 1.38 1nw5A1 LYS 53 HG3 0.08 0.15 -0.01 -0.04 1.46 1.64 1nw5A1 LYS 53 HD2 0.04 -0.06 -0.05 -0.04 1.69 1.58 1nw5A1 LYS 53 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 1nw5A1 LYS 53 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.92 1nw5A1 LYS 53 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1nw5A1 LEU 54 H -0.00 0.40 -0.47 -0.55 8.37 7.76 1nw5A1 LEU 54 HA 0.02 0.13 0.82 -0.75 4.35 4.56 1nw5A1 LEU 54 HB2 -0.06 0.05 0.07 -0.04 1.64 1.65 1nw5A1 LEU 54 HB3 -0.06 0.05 -0.05 -0.04 1.64 1.54 1nw5A1 LEU 54 HG -0.20 0.17 -0.16 -0.04 1.64 1.41 1nw5A1 LEU 54 HD13 -0.22 -0.04 -0.17 -0.04 0.93 0.46 1nw5A1 LEU 54 HD23 -0.29 0.01 -0.22 -0.04 0.89 0.35 1nw5A1 PRO 55 HA 0.01 0.03 0.44 -0.51 4.44 4.41 1nw5A1 PRO 55 HB2 0.01 0.10 0.00 -0.04 2.28 2.35 1nw5A1 PRO 55 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1nw5A1 PRO 55 HG2 0.01 0.07 -0.04 -0.04 2.03 2.03 1nw5A1 PRO 55 HG3 0.02 0.00 0.02 -0.04 2.03 2.03 1nw5A1 PRO 55 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 1nw5A1 PRO 55 HD3 0.03 0.17 0.15 -0.04 3.65 3.96 1nw5A1 ASP 56 H 0.01 0.01 0.10 -0.55 8.40 7.97 1nw5A1 ASP 56 HA 0.01 0.15 0.28 -0.75 4.63 4.32 1nw5A1 ASP 56 HB2 0.01 -0.07 0.04 -0.04 2.71 2.65 1nw5A1 ASP 56 HB3 0.01 0.08 0.03 -0.04 2.70 2.79 1nw5A1 ASP 57 H 0.02 0.62 0.19 -0.55 8.40 8.68 1nw5A1 ASP 57 HA 0.03 0.18 -0.52 -0.75 4.63 3.56 1nw5A1 ASP 57 HB2 0.02 0.04 -0.01 -0.04 2.71 2.73 1nw5A1 ASP 57 HB3 0.04 -0.15 0.19 -0.04 2.70 2.73 1nw5A1 SER 58 H 0.02 0.32 -0.17 -0.55 8.46 8.08 1nw5A1 SER 58 HA 0.02 0.15 0.79 -0.75 4.49 4.69 1nw5A1 SER 58 HB2 0.01 -0.09 0.05 -0.04 3.95 3.87 1nw5A1 SER 58 HB3 0.01 0.00 -0.15 -0.04 3.93 3.75 1nw5A1 VAL 59 H 0.02 0.64 0.16 -0.55 8.24 8.51 1nw5A1 VAL 59 HA -0.00 0.18 0.93 -0.75 4.13 4.48 1nw5A1 VAL 59 HB 0.03 0.03 -0.18 -0.04 2.12 1.95 1nw5A1 VAL 59 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 1nw5A1 VAL 59 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 1nw5A1 GLN 60 H -0.02 0.40 0.33 -0.55 8.47 8.64 1nw5A1 GLN 60 HA 0.05 0.03 0.80 -0.75 4.36 4.49 1nw5A1 GLN 60 HB2 -0.10 -0.02 0.12 -0.04 2.15 2.11 1nw5A1 GLN 60 HB3 -0.13 0.09 0.19 -0.04 2.02 2.13 1nw5A1 GLN 60 HG2 -0.49 -0.13 0.09 -0.04 2.40 1.82 1nw5A1 GLN 60 HG3 -0.07 0.12 -0.09 -0.04 2.39 2.31 1nw5A1 GLN 60 HE21 0.32 0.24 0.15 -0.04 6.97 7.63 1nw5A1 GLN 60 HE22 0.21 0.48 0.21 -0.04 7.69 8.55 1nw5A1 LEU 61 H 0.00 0.44 0.32 -0.55 8.37 8.58 1nw5A1 LEU 61 HA 0.08 0.35 1.05 -0.75 4.35 5.07 1nw5A1 LEU 61 HB2 0.04 0.25 -0.18 -0.04 1.64 1.71 1nw5A1 LEU 61 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.52 1nw5A1 LEU 61 HG 0.02 -0.16 -0.58 -0.04 1.64 0.88 1nw5A1 LEU 61 HD13 0.04 0.03 -0.11 -0.04 0.93 0.84 1nw5A1 LEU 61 HD23 -0.00 -0.00 -0.30 -0.04 0.89 0.55 1nw5A1 ILE 62 H 0.08 0.60 0.39 -0.55 8.25 8.77 1nw5A1 ILE 62 HA -0.01 0.28 1.21 -0.75 4.18 4.91 1nw5A1 ILE 62 HB 0.11 -0.02 0.17 -0.04 1.89 2.10 1nw5A1 ILE 62 HG12 0.08 -0.03 -0.09 -0.04 1.49 1.40 1nw5A1 ILE 62 HG13 0.09 0.03 -0.31 -0.04 1.21 0.98 1nw5A1 ILE 62 HG23 -0.10 -0.04 -0.25 -0.04 0.93 0.51 1nw5A1 ILE 62 HD13 0.22 0.00 -0.10 -0.04 0.88 0.96 1nw5A1 ILE 63 H -0.06 0.61 0.30 -0.55 8.25 8.55 1nw5A1 ILE 63 HA 0.09 0.14 0.83 -0.75 4.18 4.48 1nw5A1 ILE 63 HB -0.03 -0.07 0.12 -0.04 1.89 1.87 1nw5A1 ILE 63 HG12 0.01 0.06 -0.16 -0.04 1.49 1.36 1nw5A1 ILE 63 HG13 0.02 -0.04 -0.09 -0.04 1.21 1.06 1nw5A1 ILE 63 HG23 0.08 -0.03 -0.14 -0.04 0.93 0.79 1nw5A1 ILE 63 HD13 0.08 0.03 -0.12 -0.04 0.88 0.82 1nw5A1 CYS 64 H 0.17 0.76 0.29 -0.55 8.50 9.17 1nw5A1 CYS 64 HA -0.13 0.00 1.02 -0.75 4.58 4.73 1nw5A1 CYS 64 HB2 -0.03 0.02 -0.25 -0.04 2.97 2.66 1nw5A1 CYS 64 HB3 0.20 0.09 0.10 -0.04 2.97 3.31 1nw5A1 ASP 65 H 0.01 0.15 -0.02 -0.55 8.40 7.99 1nw5A1 ASP 65 HA 0.17 0.18 0.82 -0.75 4.63 5.05 1nw5A1 ASP 65 HB2 -0.37 -0.00 -0.05 -0.04 2.71 2.25 1nw5A1 ASP 65 HB3 -0.16 -0.01 0.14 -0.04 2.70 2.63 1nw5A1 PRO 66 HA -1.18 0.03 0.52 -0.51 4.44 3.30 1nw5A1 PRO 66 HB2 -0.41 0.15 0.04 -0.04 2.28 2.02 1nw5A1 PRO 66 HB3 -0.79 -0.06 0.05 -0.04 2.02 1.17 1nw5A1 PRO 66 HG2 -0.67 0.02 -0.10 -0.04 2.03 1.23 1nw5A1 PRO 66 HG3 0.19 0.01 -0.04 -0.04 2.03 2.16 1nw5A1 PRO 66 HD2 0.14 0.29 0.15 -0.04 3.68 4.21 1nw5A1 PRO 66 HD3 0.10 0.09 -0.36 -0.04 3.65 3.45 1nw5A1 PRO 67 HA -0.09 0.09 0.58 -0.51 4.44 4.51 1nw5A1 PRO 67 HB2 -0.08 0.05 0.13 -0.04 2.28 2.34 1nw5A1 PRO 67 HB3 -0.10 0.01 0.16 -0.04 2.02 2.05 1nw5A1 PRO 67 HG2 0.06 0.04 0.11 -0.04 2.03 2.20 1nw5A1 PRO 67 HG3 -0.10 -0.01 0.13 -0.04 2.03 2.01 1nw5A1 PRO 67 HD2 -1.12 0.06 0.26 -0.04 3.68 2.84 1nw5A1 PRO 67 HD3 -0.74 0.11 0.24 -0.04 3.65 3.22 1nw5A1 TYR 68 H 0.06 0.14 0.13 -0.55 8.29 8.07 1nw5A1 TYR 68 HA -0.26 0.25 0.94 -0.75 4.56 4.73 1nw5A1 TYR 68 HB2 -0.08 -0.02 0.17 -0.04 3.06 3.10 1nw5A1 TYR 68 HB3 -0.26 0.13 0.34 -0.04 2.98 3.15 1nw5A1 TYR 68 HD2 -0.28 -0.05 -0.15 -0.04 7.15 6.64 1nw5A1 TYR 68 HE2 0.16 0.08 -0.13 -0.04 6.85 6.92 1nw5A1 ASN 69 H 0.03 0.26 -0.21 -0.55 8.53 8.06 1nw5A1 ASN 69 HA 0.03 0.23 0.77 -0.75 4.76 5.04 1nw5A1 ASN 69 HB2 0.03 0.10 0.02 -0.04 2.88 2.98 1nw5A1 ASN 69 HB3 0.03 -0.02 -0.15 -0.04 2.79 2.61 1nw5A1 ASN 69 HD21 -0.06 -0.11 -0.18 -0.04 7.03 6.65 1nw5A1 ASN 69 HD22 -0.06 0.46 -0.32 -0.04 7.74 7.78 1nw5A1 ILE 70 H -0.09 0.45 0.20 -0.55 8.25 8.26 1nw5A1 ILE 70 HA -0.64 0.10 0.78 -0.75 4.18 3.66 1nw5A1 ILE 70 HB -0.63 -0.09 0.11 -0.04 1.89 1.24 1nw5A1 ILE 70 HG12 -0.37 0.13 0.13 -0.04 1.49 1.33 1nw5A1 ILE 70 HG13 -0.63 0.07 -0.25 -0.04 1.21 0.36 1nw5A1 ILE 70 HG23 -0.35 0.01 -0.03 -0.04 0.93 0.53 1nw5A1 ILE 70 HD13 -1.58 -0.00 -0.26 -0.04 0.88 -1.01 1nw5A1 MET 71 H -0.48 0.06 0.16 -0.55 8.47 7.66 1nw5A1 MET 71 HA -0.12 0.22 0.63 -0.75 4.52 4.49 1nw5A1 MET 71 HB2 -0.18 -0.09 0.09 -0.04 2.15 1.93 1nw5A1 MET 71 HB3 -0.08 -0.04 0.15 -0.04 2.03 2.01 1nw5A1 MET 71 HG2 -0.31 0.00 0.06 -0.04 2.63 2.34 1nw5A1 MET 71 HG3 -0.13 0.03 0.05 -0.04 2.56 2.47 1nw5A1 MET 71 HE3 -0.03 0.00 0.03 -0.04 2.10 2.06 1nw5A1 LEU 72 H 0.02 0.18 0.16 -0.55 8.37 8.19 1nw5A1 LEU 72 HA 0.34 0.16 0.39 -0.75 4.35 4.49 1nw5A1 LEU 72 HB2 0.10 0.04 0.16 -0.04 1.64 1.89 1nw5A1 LEU 72 HB3 0.07 -0.06 0.14 -0.04 1.64 1.76 1nw5A1 LEU 72 HG 0.08 0.03 0.01 -0.04 1.64 1.72 1nw5A1 LEU 72 HD13 0.12 0.00 -0.21 -0.04 0.93 0.80 1nw5A1 LEU 72 HD23 0.17 0.02 0.04 -0.04 0.89 1.08 1nw5A1 ALA 73 H 0.02 0.06 -0.09 -0.55 8.40 7.84 1nw5A1 ALA 73 HA 0.09 0.16 0.39 -0.75 4.34 4.23 1nw5A1 ALA 73 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1nw5A1 ASP 74 H -0.11 0.12 -0.54 -0.55 8.40 7.31 1nw5A1 ASP 74 HA 0.02 0.06 0.39 -0.75 4.63 4.35 1nw5A1 ASP 74 HB2 -0.45 0.30 0.08 -0.04 2.71 2.60 1nw5A1 ASP 74 HB3 -0.29 0.01 0.06 -0.04 2.70 2.44 1nw5A1 TRP 75 H 0.11 0.42 -0.53 -0.55 7.97 7.42 1nw5A1 TRP 75 HA 0.07 0.16 0.48 -0.75 4.62 4.58 1nw5A1 TRP 75 HB2 0.02 0.17 0.11 -0.04 3.23 3.49 1nw5A1 TRP 75 HB3 0.03 -0.00 0.10 -0.04 3.23 3.32 1nw5A1 TRP 75 HD1 0.01 0.05 0.12 -0.04 7.22 7.36 1nw5A1 TRP 75 HE1 0.02 -0.02 -0.11 -0.04 10.20 10.05 1nw5A1 TRP 75 HE3 0.06 0.27 0.12 -0.04 7.59 7.99 1nw5A1 TRP 75 HZ2 0.05 0.14 -0.38 -0.04 7.44 7.21 1nw5A1 TRP 75 HZ3 0.07 0.02 -0.17 -0.04 7.13 7.02 1nw5A1 TRP 75 HH2 0.08 -0.13 -0.24 -0.04 7.19 6.85 1nw5A1 ASP 76 H 0.13 0.39 -0.42 -0.55 8.40 7.96 1nw5A1 ASP 76 HA 0.11 0.10 0.51 -0.75 4.63 4.60 1nw5A1 ASP 76 HB2 0.05 -0.00 0.08 -0.04 2.71 2.79 1nw5A1 ASP 76 HB3 0.04 -0.02 0.06 -0.04 2.70 2.75 1nw5A1 ASP 77 H 0.01 0.19 -0.15 -0.55 8.40 7.90 1nw5A1 ASP 77 HA -0.09 0.25 0.94 -0.75 4.63 4.97 1nw5A1 ASP 77 HB2 -0.40 -0.04 0.02 -0.04 2.71 2.26 1nw5A1 ASP 77 HB3 -0.37 -0.00 0.08 -0.04 2.70 2.37 1nw5A1 HIS 78 H 0.05 0.32 0.12 -0.55 8.41 8.36 1nw5A1 HIS 78 HA 0.05 0.23 1.04 -0.75 4.63 5.19 1nw5A1 HIS 78 HB2 -0.20 0.03 -0.03 -0.04 3.26 3.03 1nw5A1 HIS 78 HB3 -0.05 -0.17 0.09 -0.04 3.20 3.03 1nw5A1 HIS 78 HD2 0.01 0.04 -0.36 -0.04 6.97 6.62 1nw5A1 HIS 78 HE1 0.17 -0.05 -0.02 -0.04 7.75 7.81 1nw5A1 MET 79 H 0.18 0.07 0.18 -0.55 8.47 8.35 1nw5A1 MET 79 HA 0.55 0.28 0.88 -0.75 4.52 5.48 1nw5A1 MET 79 HB2 0.21 0.03 0.13 -0.04 2.15 2.48 1nw5A1 MET 79 HB3 0.17 0.07 -0.02 -0.04 2.03 2.20 1nw5A1 MET 79 HG2 0.12 -0.04 0.01 -0.04 2.63 2.68 1nw5A1 MET 79 HG3 0.16 -0.05 -0.32 -0.04 2.56 2.30 1nw5A1 MET 79 HE3 0.06 0.00 -0.02 -0.04 2.10 2.11 1nw5A1 ASP 80 H 0.09 0.12 0.12 -0.55 8.40 8.18 1nw5A1 ASP 80 HA 0.15 0.10 0.39 -0.75 4.63 4.52 1nw5A1 ASP 80 HB2 0.14 -0.10 0.19 -0.04 2.71 2.90 1nw5A1 ASP 80 HB3 0.18 0.30 0.07 -0.04 2.70 3.21 1nw5A1 TYR 81 H 0.17 0.25 0.04 -0.55 8.29 8.19 1nw5A1 TYR 81 HA -0.04 0.13 0.33 -0.75 4.56 4.23 1nw5A1 TYR 81 HB2 -0.00 0.12 -0.48 -0.04 3.06 2.66 1nw5A1 TYR 81 HB3 -0.03 -0.01 -0.13 -0.04 2.98 2.77 1nw5A1 TYR 81 HD2 0.05 0.00 -0.27 -0.04 7.15 6.89 1nw5A1 TYR 81 HE2 0.27 0.08 -0.20 -0.04 6.85 6.96 1nw5A1 ILE 82 H 0.05 0.16 -0.12 -0.55 8.25 7.79 1nw5A1 ILE 82 HA -0.41 0.05 0.32 -0.75 4.18 3.38 1nw5A1 ILE 82 HB -0.05 0.01 -0.00 -0.04 1.89 1.80 1nw5A1 ILE 82 HG12 0.10 -0.13 -0.04 -0.04 1.49 1.38 1nw5A1 ILE 82 HG13 0.02 0.16 -0.03 -0.04 1.21 1.32 1nw5A1 ILE 82 HG23 -0.37 0.04 -0.12 -0.04 0.93 0.43 1nw5A1 ILE 82 HD13 -0.08 -0.02 -0.30 -0.04 0.88 0.43 1nw5A1 GLY 83 H -0.05 0.05 -0.46 -0.55 8.43 7.41 1nw5A1 GLY 83 HA2 -0.04 0.12 0.34 -0.51 4.01 3.92 1nw5A1 GLY 83 HA3 0.08 -0.02 0.28 -0.51 4.01 3.84 1nw5A1 TRP 84 H -0.18 0.28 -0.41 -0.55 7.97 7.11 1nw5A1 TRP 84 HA -0.67 0.14 0.63 -0.75 4.62 3.97 1nw5A1 TRP 84 HB2 -0.91 -0.01 0.07 -0.04 3.23 2.34 1nw5A1 TRP 84 HB3 -0.52 0.15 0.19 -0.04 3.23 3.02 1nw5A1 TRP 84 HD1 -0.21 0.05 0.04 -0.04 7.22 7.05 1nw5A1 TRP 84 HE1 0.07 -0.06 0.01 -0.04 10.20 10.19 1nw5A1 TRP 84 HE3 -0.43 0.05 -0.05 -0.04 7.59 7.12 1nw5A1 TRP 84 HZ2 0.16 -0.09 0.04 -0.04 7.44 7.51 1nw5A1 TRP 84 HZ3 0.23 0.15 -0.04 -0.04 7.13 7.44 1nw5A1 TRP 84 HH2 -0.13 -0.00 0.05 -0.04 7.19 7.07 1nw5A1 ALA 85 H -0.51 0.58 0.14 -0.55 8.40 8.06 1nw5A1 ALA 85 HA -1.91 -0.02 0.31 -0.75 4.34 1.98 1nw5A1 ALA 85 HB3 -0.98 0.00 -0.02 -0.04 1.41 0.37 1nw5A1 LYS 86 H -0.66 0.72 -0.27 -0.55 8.42 7.66 1nw5A1 LYS 86 HA -0.69 0.01 0.34 -0.75 4.32 3.23 1nw5A1 LYS 86 HB2 -0.36 0.01 0.03 -0.04 1.87 1.51 1nw5A1 LYS 86 HB3 -0.79 0.02 0.05 -0.04 1.79 1.02 1nw5A1 LYS 86 HG2 -0.28 0.15 -0.06 -0.04 1.46 1.23 1nw5A1 LYS 86 HG3 -0.20 -0.02 -0.24 -0.04 1.46 0.96 1nw5A1 LYS 86 HD2 -0.04 0.00 -0.06 -0.04 1.69 1.55 1nw5A1 LYS 86 HD3 -0.15 -0.09 -0.10 -0.04 1.68 1.30 1nw5A1 LYS 86 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 1nw5A1 LYS 86 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1nw5A1 ARG 87 H -0.54 0.42 -0.39 -0.55 8.46 7.40 1nw5A1 ARG 87 HA -0.20 0.10 0.41 -0.75 4.34 3.90 1nw5A1 ARG 87 HB2 -0.32 0.03 0.15 -0.04 1.90 1.71 1nw5A1 ARG 87 HB3 -0.12 -0.04 0.03 -0.04 1.80 1.63 1nw5A1 ARG 87 HG2 -0.12 -0.02 0.05 -0.04 1.67 1.54 1nw5A1 ARG 87 HG3 -0.11 0.13 0.19 -0.04 1.67 1.84 1nw5A1 ARG 87 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 1nw5A1 ARG 87 HD3 0.07 0.04 0.04 -0.04 3.22 3.33 1nw5A1 TRP 88 H -0.71 0.24 -0.06 -0.55 7.97 6.89 1nw5A1 TRP 88 HA -0.35 0.12 0.58 -0.75 4.62 4.21 1nw5A1 TRP 88 HB2 -0.58 0.01 0.01 -0.04 3.23 2.63 1nw5A1 TRP 88 HB3 -0.49 -0.09 -0.00 -0.04 3.23 2.60 1nw5A1 TRP 88 HD1 -1.33 -0.03 -0.03 -0.04 7.22 5.79 1nw5A1 TRP 88 HE1 -2.36 -0.04 -0.05 -0.04 10.20 7.71 1nw5A1 TRP 88 HE3 0.14 -0.00 -0.43 -0.04 7.59 7.25 1nw5A1 TRP 88 HZ2 -0.11 0.01 -0.03 -0.04 7.44 7.27 1nw5A1 TRP 88 HZ3 0.19 0.04 -0.11 -0.04 7.13 7.20 1nw5A1 TRP 88 HH2 0.09 0.02 -0.07 -0.04 7.19 7.20 1nw5A1 LEU 89 H -0.77 0.44 -0.25 -0.55 8.37 7.24 1nw5A1 LEU 89 HA 0.02 0.04 0.43 -0.75 4.35 4.09 1nw5A1 LEU 89 HB2 -0.45 0.06 0.09 -0.04 1.64 1.29 1nw5A1 LEU 89 HB3 -0.23 0.02 -0.06 -0.04 1.64 1.33 1nw5A1 LEU 89 HG -1.73 0.04 -0.04 -0.04 1.64 -0.13 1nw5A1 LEU 89 HD13 -0.53 -0.03 -0.22 -0.04 0.93 0.11 1nw5A1 LEU 89 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.70 1nw5A1 ALA 90 H -0.20 0.55 -0.15 -0.55 8.40 8.05 1nw5A1 ALA 90 HA -0.07 0.06 0.43 -0.75 4.34 4.01 1nw5A1 ALA 90 HB3 -0.08 0.03 0.10 -0.04 1.41 1.41 1nw5A1 GLU 91 H -0.09 0.32 -0.25 -0.55 8.60 8.04 1nw5A1 GLU 91 HA -0.05 0.09 0.41 -0.75 4.29 3.98 1nw5A1 GLU 91 HB2 -0.12 -0.03 0.16 -0.04 2.09 2.06 1nw5A1 GLU 91 HB3 -0.13 -0.02 -0.06 -0.04 1.99 1.74 1nw5A1 GLU 91 HG2 -0.08 0.04 0.04 -0.04 2.34 2.30 1nw5A1 GLU 91 HG3 -0.09 -0.10 -0.02 -0.04 2.34 2.08 1nw5A1 ALA 92 H 0.02 0.49 -0.31 -0.55 8.40 8.04 1nw5A1 ALA 92 HA 0.08 -0.00 0.35 -0.75 4.34 4.02 1nw5A1 ALA 92 HB3 0.28 0.01 0.05 -0.04 1.41 1.71 1nw5A1 GLU 93 H 0.02 0.41 -0.28 -0.55 8.60 8.20 1nw5A1 GLU 93 HA 0.05 0.03 0.36 -0.75 4.29 3.98 1nw5A1 GLU 93 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.13 1nw5A1 GLU 93 HB3 -0.02 0.12 0.09 -0.04 1.99 2.14 1nw5A1 GLU 93 HG2 0.01 0.06 -0.09 -0.04 2.34 2.27 1nw5A1 GLU 93 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1nw5A1 ARG 94 H -0.00 0.29 -0.35 -0.55 8.46 7.85 1nw5A1 ARG 94 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1nw5A1 ARG 94 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.94 1nw5A1 ARG 94 HB3 -0.02 0.13 0.15 -0.04 1.80 2.03 1nw5A1 ARG 94 HG2 -0.01 0.00 -0.27 -0.04 1.67 1.35 1nw5A1 ARG 94 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 1nw5A1 ARG 94 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 1nw5A1 ARG 94 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1nw5A1 VAL 95 H 0.01 0.42 -0.13 -0.55 8.24 7.99 1nw5A1 VAL 95 HA 0.01 0.09 0.49 -0.75 4.13 3.96 1nw5A1 VAL 95 HB -0.01 -0.07 0.00 -0.04 2.12 2.00 1nw5A1 VAL 95 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 1nw5A1 VAL 95 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.85 1nw5A1 LEU 96 H 0.05 0.28 -0.50 -0.55 8.37 7.65 1nw5A1 LEU 96 HA 0.06 0.11 0.54 -0.75 4.35 4.31 1nw5A1 LEU 96 HB2 0.07 0.12 0.09 -0.04 1.64 1.89 1nw5A1 LEU 96 HB3 0.10 0.03 -0.07 -0.04 1.64 1.66 1nw5A1 LEU 96 HG 0.10 0.15 -0.09 -0.04 1.64 1.76 1nw5A1 LEU 96 HD13 0.14 -0.05 -0.33 -0.04 0.93 0.65 1nw5A1 LEU 96 HD23 0.10 -0.02 -0.25 -0.04 0.89 0.67 1nw5A1 SER 97 H 0.07 0.62 0.27 -0.55 8.46 8.87 1nw5A1 SER 97 HA 0.05 0.11 0.56 -0.75 4.49 4.46 1nw5A1 SER 97 HB2 0.07 0.01 0.14 -0.04 3.95 4.13 1nw5A1 SER 97 HB3 0.06 0.14 -0.10 -0.04 3.93 3.99 1nw5A1 PRO 98 HA 0.07 0.09 0.39 -0.51 4.44 4.48 1nw5A1 PRO 98 HB2 0.06 0.03 0.03 -0.04 2.28 2.35 1nw5A1 PRO 98 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 1nw5A1 PRO 98 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 1nw5A1 PRO 98 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 1nw5A1 PRO 98 HD2 0.06 0.10 0.22 -0.04 3.68 4.01 1nw5A1 PRO 98 HD3 0.05 0.20 0.26 -0.04 3.65 4.11 1nw5A1 THR 99 H 0.11 0.09 -0.34 -0.55 8.28 7.60 1nw5A1 THR 99 HA 0.19 0.17 0.48 -0.75 4.39 4.48 1nw5A1 THR 99 HB 0.25 0.01 0.15 -0.04 4.32 4.68 1nw5A1 THR 99 HG23 0.10 0.02 -0.06 -0.04 1.22 1.24 1nw5A1 GLY 100 H 0.15 0.48 -0.40 -0.55 8.43 8.12 1nw5A1 GLY 100 HA2 0.20 0.28 0.72 -0.51 4.01 4.70 1nw5A1 GLY 100 HA3 0.14 0.00 0.43 -0.51 4.01 4.08 1nw5A1 SER 101 H 0.19 0.57 0.49 -0.55 8.46 9.16 1nw5A1 SER 101 HA 0.28 0.11 1.05 -0.75 4.49 5.19 1nw5A1 SER 101 HB2 0.24 0.04 0.10 -0.04 3.95 4.29 1nw5A1 SER 101 HB3 0.59 -0.05 0.05 -0.04 3.93 4.48 1nw5A1 ILE 102 H 0.36 0.78 0.39 -0.55 8.25 9.23 1nw5A1 ILE 102 HA 0.17 0.16 1.05 -0.75 4.18 4.81 1nw5A1 ILE 102 HB 0.19 0.04 -0.09 -0.04 1.89 1.98 1nw5A1 ILE 102 HG12 0.23 -0.02 -0.36 -0.04 1.49 1.29 1nw5A1 ILE 102 HG13 0.14 0.06 -0.01 -0.04 1.21 1.36 1nw5A1 ILE 102 HG23 0.26 0.00 0.01 -0.04 0.93 1.17 1nw5A1 ILE 102 HD13 0.28 -0.03 -0.13 -0.04 0.88 0.95 1nw5A1 ALA 103 H 0.13 0.63 0.34 -0.55 8.40 8.96 1nw5A1 ALA 103 HA 0.17 0.25 0.98 -0.75 4.34 4.98 1nw5A1 ALA 103 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1nw5A1 ILE 104 H 0.17 0.76 0.30 -0.55 8.25 8.93 1nw5A1 ILE 104 HA 0.28 0.38 1.25 -0.75 4.18 5.34 1nw5A1 ILE 104 HB 0.31 -0.08 0.19 -0.04 1.89 2.27 1nw5A1 ILE 104 HG12 0.35 -0.02 -0.13 -0.04 1.49 1.65 1nw5A1 ILE 104 HG13 0.32 0.04 -0.28 -0.04 1.21 1.25 1nw5A1 ILE 104 HG23 0.40 -0.00 -0.11 -0.04 0.93 1.17 1nw5A1 ILE 104 HD13 0.32 -0.01 -0.08 -0.04 0.88 1.07 1nw5A1 PHE 105 H 0.56 0.68 0.45 -0.55 8.34 9.47 1nw5A1 PHE 105 HA 0.17 0.26 0.83 -0.75 4.62 5.13 1nw5A1 PHE 105 HB2 0.16 -0.07 0.24 -0.04 3.15 3.44 1nw5A1 PHE 105 HB3 0.22 -0.03 0.08 -0.04 3.06 3.29 1nw5A1 PHE 105 HD2 0.22 0.09 -0.06 -0.04 7.28 7.48 1nw5A1 PHE 105 HE2 -0.05 -0.01 -0.12 -0.04 7.38 7.16 1nw5A1 PHE 105 HZ -0.05 -0.01 -0.19 -0.04 7.32 7.03 1nw5A1 GLY 106 H 0.27 0.62 0.40 -0.55 8.43 9.17 1nw5A1 GLY 106 HA2 0.22 0.04 0.46 -0.51 4.01 4.22 1nw5A1 GLY 106 HA3 0.15 0.01 0.44 -0.51 4.01 4.10 1nw5A1 GLY 107 H -0.26 0.09 0.28 -0.55 8.43 8.00 1nw5A1 GLY 107 HA2 0.02 0.25 1.01 -0.51 4.01 4.78 1nw5A1 GLY 107 HA3 -0.06 0.07 0.46 -0.51 4.01 3.98 1nw5A1 LEU 108 H -0.01 0.29 0.16 -0.55 8.37 8.27 1nw5A1 LEU 108 HA -0.00 0.03 0.90 -0.75 4.35 4.52 1nw5A1 LEU 108 HB2 0.06 0.10 0.10 -0.04 1.64 1.86 1nw5A1 LEU 108 HB3 0.03 0.05 0.19 -0.04 1.64 1.87 1nw5A1 LEU 108 HG 0.06 -0.06 -0.20 -0.04 1.64 1.40 1nw5A1 LEU 108 HD13 0.05 0.04 -0.05 -0.04 0.93 0.93 1nw5A1 LEU 108 HD23 0.02 0.03 -0.14 -0.04 0.89 0.75 1nw5A1 GLN 109 H -0.04 0.02 -0.06 -0.55 8.47 7.84 1nw5A1 GLN 109 HA -0.03 0.33 0.85 -0.75 4.36 4.75 1nw5A1 GLN 109 HB2 -0.05 -0.03 0.04 -0.04 2.15 2.07 1nw5A1 GLN 109 HB3 -0.08 0.09 0.14 -0.04 2.02 2.13 1nw5A1 GLN 109 HG2 -0.09 0.13 -0.05 -0.04 2.40 2.34 1nw5A1 GLN 109 HG3 -0.07 -0.31 -0.01 -0.04 2.39 1.96 1nw5A1 GLN 109 HE21 -0.06 0.09 0.06 -0.04 6.97 7.01 1nw5A1 GLN 109 HE22 -0.08 -0.17 0.11 -0.04 7.69 7.51 1nw5A1 TYR 110 H 0.09 -0.05 -0.22 -0.55 8.29 7.55 1nw5A1 TYR 110 HA -0.06 0.02 0.32 -0.75 4.56 4.09 1nw5A1 TYR 110 HB2 -0.08 -0.08 -0.14 -0.04 3.06 2.72 1nw5A1 TYR 110 HB3 -0.04 0.07 -0.01 -0.04 2.98 2.96 1nw5A1 TYR 110 HD2 -0.02 0.09 -0.05 -0.04 7.15 7.12 1nw5A1 TYR 110 HE2 0.03 0.11 -0.12 -0.04 6.85 6.83 1nw5A1 GLN 111 H -0.30 0.04 0.18 -0.55 8.47 7.85 1nw5A1 GLN 111 HA -0.25 0.30 0.83 -0.75 4.36 4.48 1nw5A1 GLN 111 HB2 -0.15 -0.09 0.11 -0.04 2.15 1.98 1nw5A1 GLN 111 HB3 -0.14 0.03 0.17 -0.04 2.02 2.04 1nw5A1 GLN 111 HG2 -0.09 0.10 0.00 -0.04 2.40 2.37 1nw5A1 GLN 111 HG3 -0.08 -0.03 0.04 -0.04 2.39 2.28 1nw5A1 GLN 111 HE21 -0.11 -0.05 -0.04 -0.04 6.97 6.73 1nw5A1 GLN 111 HE22 -0.10 0.47 -0.16 -0.04 7.69 7.85 1nw5A1 GLY 112 H -2.44 -0.01 -0.15 -0.55 8.43 5.29 1nw5A1 GLY 112 HA2 -0.55 0.01 0.23 -0.51 4.01 3.19 1nw5A1 GLY 112 HA3 -0.29 0.22 0.57 -0.51 4.01 4.01 1nw5A1 GLU 113 H -0.23 -0.07 -0.16 -0.55 8.60 7.59 1nw5A1 GLU 113 HA 0.04 0.12 0.45 -0.75 4.29 4.15 1nw5A1 GLU 113 HB2 0.15 -0.08 0.02 -0.04 2.09 2.13 1nw5A1 GLU 113 HB3 0.10 0.10 0.01 -0.04 1.99 2.16 1nw5A1 GLU 113 HG2 0.02 0.06 -0.00 -0.04 2.34 2.38 1nw5A1 GLU 113 HG3 -0.04 0.08 -0.08 -0.04 2.34 2.26 1nw5A1 ALA 114 H 0.13 0.15 0.21 -0.55 8.40 8.34 1nw5A1 ALA 114 HA 0.30 0.03 0.47 -0.75 4.34 4.38 1nw5A1 ALA 114 HB3 0.16 0.04 0.14 -0.04 1.41 1.71 1nw5A1 GLY 115 H 0.37 0.11 0.24 -0.55 8.43 8.60 1nw5A1 GLY 115 HA2 -0.05 -0.09 0.23 -0.51 4.01 3.60 1nw5A1 GLY 115 HA3 0.33 0.22 0.63 -0.51 4.01 4.69 1nw5A1 SER 116 H 0.25 0.51 -0.17 -0.55 8.46 8.51 1nw5A1 SER 116 HA -0.02 0.22 1.09 -0.75 4.49 5.03 1nw5A1 SER 116 HB2 0.32 0.01 0.04 -0.04 3.95 4.28 1nw5A1 SER 116 HB3 0.13 0.01 0.24 -0.04 3.93 4.27 1nw5A1 GLY 117 H -0.32 0.66 0.38 -0.55 8.43 8.61 1nw5A1 GLY 117 HA2 -1.76 0.03 0.45 -0.51 4.01 2.22 1nw5A1 GLY 117 HA3 -0.53 0.00 0.41 -0.51 4.01 3.38 1nw5A1 ASP 118 H -0.28 0.09 0.22 -0.55 8.40 7.88 1nw5A1 ASP 118 HA -0.92 0.26 0.73 -0.75 4.63 3.95 1nw5A1 ASP 118 HB2 -0.26 0.20 0.24 -0.04 2.71 2.85 1nw5A1 ASP 118 HB3 -0.15 0.04 -0.07 -0.04 2.70 2.49 1nw5A1 LEU 119 H -0.25 0.49 0.30 -0.55 8.37 8.36 1nw5A1 LEU 119 HA 0.20 0.12 0.37 -0.75 4.35 4.29 1nw5A1 LEU 119 HB2 0.04 -0.08 -0.02 -0.04 1.64 1.54 1nw5A1 LEU 119 HB3 0.03 0.06 -0.06 -0.04 1.64 1.62 1nw5A1 LEU 119 HG 0.13 -0.05 -0.09 -0.04 1.64 1.59 1nw5A1 LEU 119 HD13 0.28 0.02 -0.11 -0.04 0.93 1.08 1nw5A1 LEU 119 HD23 0.07 0.03 -0.16 -0.04 0.89 0.79 1nw5A1 ILE 120 H -0.00 0.12 -0.14 -0.55 8.25 7.69 1nw5A1 ILE 120 HA 0.06 0.15 0.46 -0.75 4.18 4.09 1nw5A1 ILE 120 HB 0.04 -0.08 0.05 -0.04 1.89 1.86 1nw5A1 ILE 120 HG12 0.03 0.07 0.02 -0.04 1.49 1.57 1nw5A1 ILE 120 HG13 0.02 -0.06 0.04 -0.04 1.21 1.17 1nw5A1 ILE 120 HG23 0.05 0.03 -0.12 -0.04 0.93 0.85 1nw5A1 ILE 120 HD13 0.03 0.03 0.03 -0.04 0.88 0.92 1nw5A1 SER 121 H 0.01 0.05 -0.24 -0.55 8.46 7.73 1nw5A1 SER 121 HA 0.05 0.11 0.43 -0.75 4.49 4.32 1nw5A1 SER 121 HB2 0.10 0.17 0.11 -0.04 3.95 4.29 1nw5A1 SER 121 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 1nw5A1 ILE 122 H 0.16 0.28 -0.27 -0.55 8.25 7.86 1nw5A1 ILE 122 HA 0.08 0.03 0.43 -0.75 4.18 3.96 1nw5A1 ILE 122 HB 0.25 0.12 0.14 -0.04 1.89 2.35 1nw5A1 ILE 122 HG12 0.11 -0.05 -0.09 -0.04 1.49 1.42 1nw5A1 ILE 122 HG13 0.44 -0.01 -0.06 -0.04 1.21 1.53 1nw5A1 ILE 122 HG23 0.12 0.01 -0.17 -0.04 0.93 0.85 1nw5A1 ILE 122 HD13 0.47 0.01 -0.09 -0.04 0.88 1.23 1nw5A1 ILE 123 H 0.15 0.57 0.02 -0.55 8.25 8.44 1nw5A1 ILE 123 HA 0.28 0.06 0.34 -0.75 4.18 4.10 1nw5A1 ILE 123 HB 0.10 -0.04 0.15 -0.04 1.89 2.06 1nw5A1 ILE 123 HG12 0.27 0.02 -0.01 -0.04 1.49 1.72 1nw5A1 ILE 123 HG13 0.21 0.09 0.05 -0.04 1.21 1.52 1nw5A1 ILE 123 HG23 0.10 0.01 -0.15 -0.04 0.93 0.86 1nw5A1 ILE 123 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 1nw5A1 SER 124 H 0.08 0.56 -0.12 -0.55 8.46 8.44 1nw5A1 SER 124 HA 0.04 0.05 0.38 -0.75 4.49 4.21 1nw5A1 SER 124 HB2 0.06 0.02 0.10 -0.04 3.95 4.09 1nw5A1 SER 124 HB3 0.04 -0.01 -0.00 -0.04 3.93 3.92 1nw5A1 HIS 125 H 0.12 0.33 -0.31 -0.55 8.41 8.01 1nw5A1 HIS 125 HA -0.03 0.01 0.37 -0.75 4.63 4.22 1nw5A1 HIS 125 HB2 -0.06 -0.07 0.10 -0.04 3.26 3.20 1nw5A1 HIS 125 HB3 -0.08 0.15 0.17 -0.04 3.20 3.40 1nw5A1 HIS 125 HD2 -0.22 0.03 -0.18 -0.04 6.97 6.55 1nw5A1 HIS 125 HE1 -0.11 0.03 -0.06 -0.04 7.75 7.56 1nw5A1 MET 126 H -0.01 0.54 -0.15 -0.55 8.47 8.30 1nw5A1 MET 126 HA -0.31 -0.04 0.37 -0.75 4.52 3.79 1nw5A1 MET 126 HB2 -0.03 0.10 0.11 -0.04 2.15 2.29 1nw5A1 MET 126 HB3 -0.40 0.03 -0.05 -0.04 2.03 1.57 1nw5A1 MET 126 HG2 -0.13 0.18 -0.00 -0.04 2.63 2.65 1nw5A1 MET 126 HG3 -0.78 -0.05 -0.11 -0.04 2.56 1.58 1nw5A1 MET 126 HE3 -0.64 0.02 -0.10 -0.04 2.10 1.34 1nw5A1 ARG 127 H -0.01 0.51 -0.12 -0.55 8.46 8.28 1nw5A1 ARG 127 HA -0.00 0.10 0.42 -0.75 4.34 4.10 1nw5A1 ARG 127 HB2 0.00 0.08 0.13 -0.04 1.90 2.07 1nw5A1 ARG 127 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 1nw5A1 ARG 127 HG2 0.04 -0.00 0.03 -0.04 1.67 1.70 1nw5A1 ARG 127 HG3 0.08 0.16 0.04 -0.04 1.67 1.91 1nw5A1 ARG 127 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.08 1nw5A1 ARG 127 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1nw5A1 GLN 128 H -0.12 0.30 -0.35 -0.55 8.47 7.75 1nw5A1 GLN 128 HA -0.06 0.12 0.69 -0.75 4.36 4.35 1nw5A1 GLN 128 HB2 -0.04 -0.06 0.05 -0.04 2.15 2.05 1nw5A1 GLN 128 HB3 -0.11 0.06 0.15 -0.04 2.02 2.08 1nw5A1 GLN 128 HG2 -0.03 -0.10 -0.03 -0.04 2.40 2.20 1nw5A1 GLN 128 HG3 -0.08 0.03 -0.23 -0.04 2.39 2.07 1nw5A1 GLN 128 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.91 1nw5A1 GLN 128 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.61 1nw5A1 ASN 129 H -0.29 0.36 0.02 -0.55 8.53 8.07 1nw5A1 ASN 129 HA -0.13 0.22 1.03 -0.75 4.76 5.13 1nw5A1 ASN 129 HB2 -0.61 0.01 -0.01 -0.04 2.88 2.23 1nw5A1 ASN 129 HB3 -0.17 -0.06 0.10 -0.04 2.79 2.62 1nw5A1 ASN 129 HD21 -0.07 -0.08 -0.06 -0.04 7.03 6.78 1nw5A1 ASN 129 HD22 -0.76 0.11 0.03 -0.04 7.74 7.07 1nw5A1 SER 130 H -0.17 0.69 0.14 -0.55 8.46 8.58 1nw5A1 SER 130 HA -0.10 0.16 1.07 -0.75 4.49 4.87 1nw5A1 SER 130 HB2 -0.18 -0.04 -0.08 -0.04 3.95 3.61 1nw5A1 SER 130 HB3 -0.21 0.08 0.12 -0.04 3.93 3.89 1nw5A1 LYS 131 H -0.05 0.12 0.15 -0.55 8.42 8.09 1nw5A1 LYS 131 HA -0.02 0.18 0.65 -0.75 4.32 4.38 1nw5A1 LYS 131 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 1nw5A1 LYS 131 HB3 -0.00 0.01 0.13 -0.04 1.79 1.89 1nw5A1 LYS 131 HG2 -0.03 -0.02 -0.08 -0.04 1.46 1.29 1nw5A1 LYS 131 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1nw5A1 LYS 131 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1nw5A1 LYS 131 HD3 -0.02 0.11 -0.02 -0.04 1.68 1.71 1nw5A1 LYS 131 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1nw5A1 LYS 131 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1nw5A1 MET 132 H -0.04 -0.11 -0.23 -0.55 8.47 7.54 1nw5A1 MET 132 HA 0.05 0.30 0.50 -0.75 4.52 4.61 1nw5A1 MET 132 HB2 -0.09 -0.11 -0.08 -0.04 2.15 1.83 1nw5A1 MET 132 HB3 0.15 0.02 -0.19 -0.04 2.03 1.96 1nw5A1 MET 132 HG2 0.04 0.12 -0.03 -0.04 2.63 2.72 1nw5A1 MET 132 HG3 -0.03 -0.11 0.01 -0.04 2.56 2.39 1nw5A1 MET 132 HE3 0.14 -0.00 -0.38 -0.04 2.10 1.81 1nw5A1 LEU 133 H 0.05 0.67 0.25 -0.55 8.37 8.79 1nw5A1 LEU 133 HA 0.01 0.15 0.76 -0.75 4.35 4.51 1nw5A1 LEU 133 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.54 1nw5A1 LEU 133 HB3 -0.12 -0.00 -0.11 -0.04 1.64 1.36 1nw5A1 LEU 133 HG -0.01 -0.06 -0.09 -0.04 1.64 1.45 1nw5A1 LEU 133 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1nw5A1 LEU 133 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 1nw5A1 LEU 134 H -0.12 0.20 0.07 -0.55 8.37 7.97 1nw5A1 LEU 134 HA -0.82 0.13 0.68 -0.75 4.35 3.59 1nw5A1 LEU 134 HB2 -0.44 0.01 0.03 -0.04 1.64 1.20 1nw5A1 LEU 134 HB3 -0.26 0.00 0.16 -0.04 1.64 1.50 1nw5A1 LEU 134 HG -0.38 -0.03 -0.27 -0.04 1.64 0.92 1nw5A1 LEU 134 HD13 -0.95 0.06 -0.11 -0.04 0.93 -0.11 1nw5A1 LEU 134 HD23 -0.21 -0.02 -0.07 -0.04 0.89 0.55 1nw5A1 ALA 135 H -0.89 0.45 0.32 -0.55 8.40 7.73 1nw5A1 ALA 135 HA -0.63 0.04 0.43 -0.75 4.34 3.43 1nw5A1 ALA 135 HB3 -2.28 0.01 0.03 -0.04 1.41 -0.88 1nw5A1 ASN 136 H -0.50 0.35 0.04 -0.55 8.53 7.87 1nw5A1 ASN 136 HA -0.18 0.11 0.46 -0.75 4.76 4.40 1nw5A1 ASN 136 HB2 0.44 -0.03 -0.17 -0.04 2.88 3.08 1nw5A1 ASN 136 HB3 0.06 -0.04 -0.19 -0.04 2.79 2.58 1nw5A1 ASN 136 HD21 0.17 -0.03 -0.08 -0.04 7.03 7.04 1nw5A1 ASN 136 HD22 0.66 -0.03 -0.18 -0.04 7.74 8.15 1nw5A1 LEU 137 H -0.12 0.26 0.06 -0.55 8.37 8.02 1nw5A1 LEU 137 HA -0.13 0.13 0.91 -0.75 4.35 4.50 1nw5A1 LEU 137 HB2 -0.13 0.00 0.03 -0.04 1.64 1.50 1nw5A1 LEU 137 HB3 -0.10 0.01 0.19 -0.04 1.64 1.70 1nw5A1 LEU 137 HG -0.07 -0.03 -0.04 -0.04 1.64 1.46 1nw5A1 LEU 137 HD13 -0.08 0.02 -0.30 -0.04 0.93 0.53 1nw5A1 LEU 137 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 1nw5A1 ILE 138 H -0.18 0.74 0.22 -0.55 8.25 8.48 1nw5A1 ILE 138 HA -0.30 0.28 0.82 -0.75 4.18 4.23 1nw5A1 ILE 138 HB -0.53 -0.06 0.11 -0.04 1.89 1.37 1nw5A1 ILE 138 HG12 -0.35 0.03 -0.08 -0.04 1.49 1.05 1nw5A1 ILE 138 HG13 -0.16 -0.10 -0.18 -0.04 1.21 0.72 1nw5A1 ILE 138 HG23 -1.61 -0.01 -0.26 -0.04 0.93 -0.99 1nw5A1 ILE 138 HD13 -0.37 0.00 -0.13 -0.04 0.88 0.35 1nw5A1 ILE 139 H -0.25 0.81 0.41 -0.55 8.25 8.67 1nw5A1 ILE 139 HA -0.04 0.12 1.00 -0.75 4.18 4.50 1nw5A1 ILE 139 HB -0.07 -0.01 0.27 -0.04 1.89 2.03 1nw5A1 ILE 139 HG12 -0.11 0.14 0.00 -0.04 1.49 1.48 1nw5A1 ILE 139 HG13 -0.13 -0.03 -0.01 -0.04 1.21 1.01 1nw5A1 ILE 139 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 1nw5A1 ILE 139 HD13 -0.11 -0.01 -0.17 -0.04 0.88 0.56 1nw5A1 TRP 140 H 0.22 0.77 0.35 -0.55 7.97 8.76 1nw5A1 TRP 140 HA 0.10 0.20 0.89 -0.75 4.62 5.06 1nw5A1 TRP 140 HB2 0.06 -0.02 -0.03 -0.04 3.23 3.19 1nw5A1 TRP 140 HB3 0.14 -0.01 0.19 -0.04 3.23 3.52 1nw5A1 TRP 140 HD1 0.24 0.21 -0.11 -0.04 7.22 7.52 1nw5A1 TRP 140 HE1 0.22 0.26 -0.31 -0.04 10.20 10.33 1nw5A1 TRP 140 HE3 0.33 -0.00 -0.08 -0.04 7.59 7.79 1nw5A1 TRP 140 HZ2 0.09 0.07 -0.25 -0.04 7.44 7.30 1nw5A1 TRP 140 HZ3 0.19 -0.03 -0.04 -0.04 7.13 7.21 1nw5A1 TRP 140 HH2 0.03 -0.04 0.03 -0.04 7.19 7.17 1nw5A1 ASN 141 H 0.34 0.61 0.19 -0.55 8.53 9.13 1nw5A1 ASN 141 HA -0.14 0.26 0.97 -0.75 4.76 5.10 1nw5A1 ASN 141 HB2 0.03 -0.08 -0.03 -0.04 2.88 2.76 1nw5A1 ASN 141 HB3 0.12 -0.02 0.06 -0.04 2.79 2.92 1nw5A1 ASN 141 HD21 -0.08 -0.08 -0.10 -0.04 7.03 6.73 1nw5A1 ASN 141 HD22 -0.21 0.54 0.18 -0.04 7.74 8.21 1nw5A1 TYR 142 H -0.81 0.26 0.14 -0.55 8.29 7.33 1nw5A1 TYR 142 HA 0.08 0.28 0.84 -0.75 4.56 5.00 1nw5A1 TYR 142 HB2 -0.10 -0.17 0.10 -0.04 3.06 2.86 1nw5A1 TYR 142 HB3 -0.36 0.06 0.04 -0.04 2.98 2.68 1nw5A1 TYR 142 HD2 -0.66 0.15 -0.11 -0.04 7.15 6.48 1nw5A1 TYR 142 HE2 -0.26 0.02 -0.13 -0.04 6.85 6.43 1nw5A1 PRO 143 HA 0.05 0.08 0.39 -0.51 4.44 4.45 1nw5A1 PRO 143 HB2 0.09 -0.08 0.10 -0.04 2.28 2.34 1nw5A1 PRO 143 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 1nw5A1 PRO 143 HG2 0.11 -0.02 0.00 -0.04 2.03 2.08 1nw5A1 PRO 143 HG3 0.10 0.09 -0.01 -0.04 2.03 2.17 1nw5A1 PRO 143 HD2 0.18 -0.06 0.17 -0.04 3.68 3.93 1nw5A1 PRO 143 HD3 0.21 0.32 0.06 -0.04 3.65 4.20 1nw5A1 ASN 144 H 0.13 0.01 0.00 -0.55 8.53 8.13 1nw5A1 ASN 144 HA 0.07 0.25 0.88 -0.75 4.76 5.21 1nw5A1 ASN 144 HB2 0.04 -0.04 -0.04 -0.04 2.88 2.81 1nw5A1 ASN 144 HB3 0.04 -0.01 0.10 -0.04 2.79 2.88 1nw5A1 ASN 144 HD21 0.04 0.02 -0.01 -0.04 7.03 7.03 1nw5A1 ASN 144 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 1nw5A1 GLY 145 H 0.05 0.28 0.21 -0.55 8.43 8.43 1nw5A1 GLY 145 HA2 0.04 -0.03 0.35 -0.51 4.01 3.86 1nw5A1 GLY 145 HA3 0.13 0.23 0.45 -0.51 4.01 4.32 1nw5A1 MET 146 H 0.05 0.10 0.17 -0.55 8.47 8.23 1nw5A1 MET 146 HA 0.01 0.04 0.53 -0.75 4.52 4.35 1nw5A1 MET 146 HB2 0.04 -0.00 0.12 -0.04 2.15 2.27 1nw5A1 MET 146 HB3 0.02 0.05 0.18 -0.04 2.03 2.23 1nw5A1 MET 146 HG2 0.01 0.00 0.07 -0.04 2.63 2.67 1nw5A1 MET 146 HG3 0.02 -0.04 0.10 -0.04 2.56 2.60 1nw5A1 MET 146 HE3 0.02 -0.00 0.05 -0.04 2.10 2.13 1nw5A1 SER 147 H -0.01 0.05 0.19 -0.55 8.46 8.14 1nw5A1 SER 147 HA -0.02 0.21 0.75 -0.75 4.49 4.66 1nw5A1 SER 147 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.98 1nw5A1 SER 147 HB3 -0.02 0.06 0.09 -0.04 3.93 4.01 1nw5A1 ALA 148 H -0.13 0.32 0.18 -0.55 8.40 8.22 1nw5A1 ALA 148 HA -0.34 0.04 0.58 -0.75 4.34 3.87 1nw5A1 ALA 148 HB3 -0.77 0.03 -0.15 -0.04 1.41 0.48 1nw5A1 GLN 149 H -0.34 0.10 0.17 -0.55 8.47 7.85 1nw5A1 GLN 149 HA -0.18 0.25 0.92 -0.75 4.36 4.59 1nw5A1 GLN 149 HB2 -0.14 -0.01 0.08 -0.04 2.15 2.04 1nw5A1 GLN 149 HB3 -0.11 0.05 0.10 -0.04 2.02 2.02 1nw5A1 GLN 149 HG2 -0.12 -0.07 -0.07 -0.04 2.40 2.10 1nw5A1 GLN 149 HG3 -0.08 0.04 -0.01 -0.04 2.39 2.30 1nw5A1 GLN 149 HE21 -0.07 0.05 -0.08 -0.04 6.97 6.82 1nw5A1 GLN 149 HE22 -0.10 -0.12 -0.27 -0.04 7.69 7.17 1nw5A1 ARG 150 H -0.46 -0.03 0.08 -0.55 8.46 7.49 1nw5A1 ARG 150 HA -0.12 0.26 0.82 -0.75 4.34 4.55 1nw5A1 ARG 150 HB2 -0.05 -0.04 0.08 -0.04 1.90 1.85 1nw5A1 ARG 150 HB3 0.06 0.04 0.17 -0.04 1.80 2.03 1nw5A1 ARG 150 HG2 -0.08 -0.08 -0.20 -0.04 1.67 1.27 1nw5A1 ARG 150 HG3 -0.02 0.01 -0.00 -0.04 1.67 1.62 1nw5A1 ARG 150 HD2 -0.04 0.08 0.03 -0.04 3.22 3.25 1nw5A1 ARG 150 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 1nw5A1 PHE 151 H -0.50 0.24 -0.29 -0.55 8.34 7.24 1nw5A1 PHE 151 HA -0.32 0.09 0.23 -0.75 4.62 3.87 1nw5A1 PHE 151 HB2 -0.03 -0.04 0.11 -0.04 3.15 3.14 1nw5A1 PHE 151 HB3 -0.06 0.25 0.16 -0.04 3.06 3.36 1nw5A1 PHE 151 HD2 -0.02 0.21 -0.48 -0.04 7.28 6.95 1nw5A1 PHE 151 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 1nw5A1 PHE 151 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 1nw5A1 PHE 152 H 0.18 0.14 0.06 -0.55 8.34 8.17 1nw5A1 PHE 152 HA 0.06 0.08 0.57 -0.75 4.62 4.57 1nw5A1 PHE 152 HB2 0.10 -0.03 0.10 -0.04 3.15 3.28 1nw5A1 PHE 152 HB3 0.06 0.10 0.00 -0.04 3.06 3.18 1nw5A1 PHE 152 HD2 0.05 0.01 0.02 -0.04 7.28 7.32 1nw5A1 PHE 152 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1nw5A1 PHE 152 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1nw5A1 ALA 153 H 0.10 0.13 0.15 -0.55 8.40 8.24 1nw5A1 ALA 153 HA 0.14 -0.04 0.23 -0.75 4.34 3.92 1nw5A1 ALA 153 HB3 0.04 0.05 0.05 -0.04 1.41 1.51 1nw5A1 ASN 154 H 0.15 0.06 0.11 -0.55 8.53 8.31 1nw5A1 ASN 154 HA -0.02 0.05 0.49 -0.75 4.76 4.53 1nw5A1 ASN 154 HB2 0.00 0.01 0.13 -0.04 2.88 2.98 1nw5A1 ASN 154 HB3 0.04 -0.03 0.18 -0.04 2.79 2.94 1nw5A1 ASN 154 HD21 -0.10 0.12 0.07 -0.04 7.03 7.08 1nw5A1 ASN 154 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 1nw5A1 ARG 155 H -0.13 0.10 0.18 -0.55 8.46 8.05 1nw5A1 ARG 155 HA -0.63 0.23 0.83 -0.75 4.34 4.01 1nw5A1 ARG 155 HB2 -0.11 -0.07 0.04 -0.04 1.90 1.71 1nw5A1 ARG 155 HB3 -0.28 0.19 0.19 -0.04 1.80 1.87 1nw5A1 ARG 155 HG2 -0.03 -0.03 -0.66 -0.04 1.67 0.91 1nw5A1 ARG 155 HG3 -0.03 -0.05 -0.12 -0.04 1.67 1.43 1nw5A1 ARG 155 HD2 -0.03 0.23 -0.23 -0.04 3.22 3.15 1nw5A1 ARG 155 HD3 0.01 0.08 -0.19 -0.04 3.22 3.08 1nw5A1 HIS 156 H -0.48 0.12 0.11 -0.55 8.41 7.61 1nw5A1 HIS 156 HA -0.47 0.39 0.89 -0.75 4.63 4.68 1nw5A1 HIS 156 HB2 -0.09 0.02 0.00 -0.04 3.26 3.16 1nw5A1 HIS 156 HB3 -0.18 0.09 -0.19 -0.04 3.20 2.89 1nw5A1 HIS 156 HD2 -0.09 0.01 -0.08 -0.04 6.97 6.77 1nw5A1 HIS 156 HE1 -0.03 -0.06 -0.06 -0.04 7.75 7.55 1nw5A1 GLU 157 H 0.12 0.70 0.41 -0.55 8.60 9.27 1nw5A1 GLU 157 HA 0.10 -0.01 0.75 -0.75 4.29 4.37 1nw5A1 GLU 157 HB2 0.07 0.01 -0.07 -0.04 2.09 2.06 1nw5A1 GLU 157 HB3 0.29 0.04 0.06 -0.04 1.99 2.34 1nw5A1 GLU 157 HG2 0.28 0.11 0.10 -0.04 2.34 2.79 1nw5A1 GLU 157 HG3 0.13 -0.10 0.04 -0.04 2.34 2.37 1nw5A1 GLU 158 H 0.14 0.51 0.42 -0.55 8.60 9.13 1nw5A1 GLU 158 HA 0.06 0.32 1.27 -0.75 4.29 5.18 1nw5A1 GLU 158 HB2 0.06 -0.01 0.08 -0.04 2.09 2.18 1nw5A1 GLU 158 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1nw5A1 GLU 158 HG2 0.02 -0.05 -0.10 -0.04 2.34 2.17 1nw5A1 GLU 158 HG3 -0.00 0.14 -0.10 -0.04 2.34 2.33 1nw5A1 ILE 159 H -0.12 0.65 0.27 -0.55 8.25 8.51 1nw5A1 ILE 159 HA -0.19 0.25 0.78 -0.75 4.18 4.26 1nw5A1 ILE 159 HB -0.42 -0.04 0.07 -0.04 1.89 1.46 1nw5A1 ILE 159 HG12 -1.06 0.00 -0.15 -0.04 1.49 0.24 1nw5A1 ILE 159 HG13 -0.22 -0.06 -0.57 -0.04 1.21 0.32 1nw5A1 ILE 159 HG23 -0.39 -0.00 -0.30 -0.04 0.93 0.20 1nw5A1 ILE 159 HD13 -0.49 0.00 -0.17 -0.04 0.88 0.18 1nw5A1 ALA 160 H 0.03 0.67 0.26 -0.55 8.40 8.82 1nw5A1 ALA 160 HA -0.10 0.18 1.01 -0.75 4.34 4.67 1nw5A1 ALA 160 HB3 0.04 -0.02 0.10 -0.04 1.41 1.49 1nw5A1 TRP 161 H -0.04 0.73 0.35 -0.55 7.97 8.46 1nw5A1 TRP 161 HA -0.05 0.26 1.05 -0.75 4.62 5.13 1nw5A1 TRP 161 HB2 -0.11 -0.02 -0.03 -0.04 3.23 3.02 1nw5A1 TRP 161 HB3 -0.19 -0.01 0.18 -0.04 3.23 3.17 1nw5A1 TRP 161 HD1 -0.02 0.12 -0.21 -0.04 7.22 7.07 1nw5A1 TRP 161 HE1 -0.13 0.07 -0.16 -0.04 10.20 9.95 1nw5A1 TRP 161 HE3 -0.15 -0.06 -0.17 -0.04 7.59 7.17 1nw5A1 TRP 161 HZ2 -0.63 0.14 -0.11 -0.04 7.44 6.81 1nw5A1 TRP 161 HZ3 -0.39 -0.01 -0.15 -0.04 7.13 6.54 1nw5A1 TRP 161 HH2 -0.96 0.01 -0.11 -0.04 7.19 6.09 1nw5A1 PHE 162 H 0.39 0.69 0.36 -0.55 8.34 9.24 1nw5A1 PHE 162 HA -0.22 0.24 0.98 -0.75 4.62 4.87 1nw5A1 PHE 162 HB2 0.08 0.00 0.12 -0.04 3.15 3.32 1nw5A1 PHE 162 HB3 0.01 0.04 -0.15 -0.04 3.06 2.91 1nw5A1 PHE 162 HD2 0.01 0.07 -0.37 -0.04 7.28 6.94 1nw5A1 PHE 162 HE2 0.00 0.00 -0.17 -0.04 7.38 7.18 1nw5A1 PHE 162 HZ -0.00 -0.04 -0.07 -0.04 7.32 7.16 1nw5A1 ALA 163 H -0.18 0.72 0.37 -0.55 8.40 8.77 1nw5A1 ALA 163 HA 0.18 0.20 1.04 -0.75 4.34 5.00 1nw5A1 ALA 163 HB3 -0.20 0.01 0.09 -0.04 1.41 1.27 1nw5A1 LYS 164 H 0.17 0.72 0.27 -0.55 8.42 9.03 1nw5A1 LYS 164 HA 0.08 -0.08 0.40 -0.75 4.32 3.98 1nw5A1 LYS 164 HB2 0.11 0.00 0.04 -0.04 1.87 1.98 1nw5A1 LYS 164 HB3 0.12 0.10 0.09 -0.04 1.79 2.06 1nw5A1 LYS 164 HG2 0.06 -0.08 -0.17 -0.04 1.46 1.23 1nw5A1 LYS 164 HG3 0.05 -0.12 0.02 -0.04 1.46 1.37 1nw5A1 LYS 164 HD2 0.06 0.06 -0.08 -0.04 1.69 1.69 1nw5A1 LYS 164 HD3 0.07 -0.00 -0.40 -0.04 1.68 1.30 1nw5A1 LYS 164 HE2 0.03 -0.16 -0.06 -0.04 2.99 2.76 1nw5A1 LYS 164 HE3 0.03 -0.13 -0.04 -0.04 2.99 2.82 1nw5A1 THR 165 H 0.16 0.26 0.05 -0.55 8.28 8.20 1nw5A1 THR 165 HA 0.07 0.25 0.85 -0.75 4.39 4.80 1nw5A1 THR 165 HB 0.05 -0.10 0.19 -0.04 4.32 4.41 1nw5A1 THR 165 HG23 0.06 0.04 -0.15 -0.04 1.22 1.13 1nw5A1 LYS 166 H 0.05 0.17 0.15 -0.55 8.42 8.23 1nw5A1 LYS 166 HA 0.11 0.13 0.49 -0.75 4.32 4.29 1nw5A1 LYS 166 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 1nw5A1 LYS 166 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 1nw5A1 LYS 166 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.31 1nw5A1 LYS 166 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.44 1nw5A1 LYS 166 HD2 0.03 -0.15 0.16 -0.04 1.69 1.68 1nw5A1 LYS 166 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1nw5A1 LYS 166 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 1nw5A1 LYS 166 HE3 0.03 -0.01 0.13 -0.04 2.99 3.10 1nw5A1 LYS 167 H 0.05 0.03 -0.43 -0.55 8.42 7.51 1nw5A1 LYS 167 HA -0.09 0.19 0.71 -0.75 4.32 4.37 1nw5A1 LYS 167 HB2 0.05 0.03 -0.06 -0.04 1.87 1.84 1nw5A1 LYS 167 HB3 0.02 0.01 0.11 -0.04 1.79 1.90 1nw5A1 LYS 167 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 1nw5A1 LYS 167 HG3 -0.01 -0.00 -0.14 -0.04 1.46 1.27 1nw5A1 LYS 167 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1nw5A1 LYS 167 HD3 0.03 -0.12 -0.00 -0.04 1.68 1.54 1nw5A1 LYS 167 HE2 0.05 0.06 -0.09 -0.04 2.99 2.96 1nw5A1 LYS 167 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1nw5A1 TYR 168 H 0.08 0.16 -0.48 -0.55 8.29 7.49 1nw5A1 TYR 168 HA 0.20 0.02 0.38 -0.75 4.56 4.40 1nw5A1 TYR 168 HB2 0.33 0.10 0.01 -0.04 3.06 3.46 1nw5A1 TYR 168 HB3 0.16 -0.01 0.10 -0.04 2.98 3.19 1nw5A1 TYR 168 HD2 0.20 0.27 -0.30 -0.04 7.15 7.28 1nw5A1 TYR 168 HE2 -0.02 -0.06 -0.10 -0.04 6.85 6.63 1nw5A1 PHE 169 H 0.53 0.52 0.30 -0.55 8.34 9.14 1nw5A1 PHE 169 HA 0.18 0.05 0.65 -0.75 4.62 4.75 1nw5A1 PHE 169 HB2 0.21 -0.04 0.09 -0.04 3.15 3.37 1nw5A1 PHE 169 HB3 0.26 0.11 0.06 -0.04 3.06 3.44 1nw5A1 PHE 169 HD2 0.12 0.01 -0.35 -0.04 7.28 7.02 1nw5A1 PHE 169 HE2 0.04 0.11 -0.29 -0.04 7.38 7.21 1nw5A1 PHE 169 HZ 0.05 0.00 -0.11 -0.04 7.32 7.22 1nw5A1 PHE 170 H -0.60 0.17 0.08 -0.55 8.34 7.45 1nw5A1 PHE 170 HA -0.18 0.41 0.64 -0.75 4.62 4.74 1nw5A1 PHE 170 HB2 0.53 0.10 -0.30 -0.04 3.15 3.43 1nw5A1 PHE 170 HB3 0.06 -0.08 0.03 -0.04 3.06 3.03 1nw5A1 PHE 170 HD2 -0.03 0.07 -0.06 -0.04 7.28 7.22 1nw5A1 PHE 170 HE2 -0.11 -0.04 -0.10 -0.04 7.38 7.09 1nw5A1 PHE 170 HZ 0.09 -0.03 -0.10 -0.04 7.32 7.24 1nw5A1 ASP 171 H -0.62 0.69 0.13 -0.55 8.40 8.05 1nw5A1 ASP 171 HA -0.39 0.10 0.98 -0.75 4.63 4.57 1nw5A1 ASP 171 HB2 -0.17 0.02 -0.02 -0.04 2.71 2.49 1nw5A1 ASP 171 HB3 -0.15 0.31 0.28 -0.04 2.70 3.10 1nw5A1 LEU 172 H -0.48 0.23 -0.08 -0.55 8.37 7.49 1nw5A1 LEU 172 HA -0.56 0.11 0.38 -0.75 4.35 3.52 1nw5A1 LEU 172 HB2 -0.02 0.04 0.04 -0.04 1.64 1.65 1nw5A1 LEU 172 HB3 -0.07 -0.03 0.09 -0.04 1.64 1.58 1nw5A1 LEU 172 HG -0.03 0.06 -0.32 -0.04 1.64 1.31 1nw5A1 LEU 172 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 1nw5A1 LEU 172 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 1nw5A1 ASP 173 H -0.14 0.08 -0.08 -0.55 8.40 7.72 1nw5A1 ASP 173 HA -0.07 0.11 0.31 -0.75 4.63 4.22 1nw5A1 ASP 173 HB2 -0.07 -0.02 0.03 -0.04 2.71 2.62 1nw5A1 ASP 173 HB3 -0.05 0.08 -0.00 -0.04 2.70 2.69 1nw5A1 ALA 174 H -0.15 0.10 -0.53 -0.55 8.40 7.28 1nw5A1 ALA 174 HA -0.08 0.04 0.37 -0.75 4.34 3.92 1nw5A1 ALA 174 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 1nw5A1 VAL 175 H -0.17 0.48 -0.36 -0.55 8.24 7.64 1nw5A1 VAL 175 HA -0.17 0.21 1.00 -0.75 4.13 4.42 1nw5A1 VAL 175 HB -0.26 -0.10 0.14 -0.04 2.12 1.86 1nw5A1 VAL 175 HG13 -0.21 0.02 -0.16 -0.04 0.97 0.57 1nw5A1 VAL 175 HG23 -0.19 -0.00 -0.04 -0.04 0.95 0.67 1nw5A1 ARG 176 H -0.12 0.21 -0.07 -0.55 8.46 7.93 1nw5A1 ARG 176 HA -0.09 0.05 0.40 -0.75 4.34 3.94 1nw5A1 ARG 176 HB2 -0.08 0.15 0.05 -0.04 1.90 1.98 1nw5A1 ARG 176 HB3 -0.10 -0.09 -0.29 -0.04 1.80 1.28 1nw5A1 ARG 176 HG2 -0.04 -0.13 -0.45 -0.04 1.67 1.01 1nw5A1 ARG 176 HG3 -0.07 0.01 -0.35 -0.04 1.67 1.22 1nw5A1 ARG 176 HD2 -0.04 0.03 -0.12 -0.04 3.22 3.05 1nw5A1 ARG 176 HD3 -0.03 0.19 -0.60 -0.04 3.22 2.75 1nw5A1 GLU 177 H -0.14 0.54 0.22 -0.55 8.60 8.67 1nw5A1 GLU 177 HA -0.13 0.21 0.88 -0.75 4.29 4.51 1nw5A1 GLU 177 HB2 -0.13 -0.09 0.16 -0.04 2.09 1.98 1nw5A1 GLU 177 HB3 -0.11 -0.02 0.05 -0.04 1.99 1.87 1nw5A1 GLU 177 HG2 -0.13 0.02 -0.02 -0.04 2.34 2.17 1nw5A1 GLU 177 HG3 -0.13 0.12 -0.05 -0.04 2.34 2.24 1nw5A1 PRO 178 HA -0.20 0.03 0.44 -0.51 4.44 4.20 1nw5A1 PRO 178 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.24 1nw5A1 PRO 178 HB3 -0.06 0.11 0.04 -0.04 2.02 2.08 1nw5A1 PRO 178 HG2 -0.06 -0.07 0.03 -0.04 2.03 1.88 1nw5A1 PRO 178 HG3 -0.06 0.03 0.04 -0.04 2.03 2.01 1nw5A1 PRO 178 HD2 -0.10 0.04 0.24 -0.04 3.68 3.82 1nw5A1 PRO 178 HD3 -0.09 0.32 0.12 -0.04 3.65 3.96 1nw5A1 TYR 179 H 0.00 0.19 0.18 -0.55 8.29 8.10 1nw5A1 TYR 179 HA -0.02 0.10 0.68 -0.75 4.56 4.56 1nw5A1 TYR 179 HB2 -0.03 0.04 0.02 -0.04 3.06 3.04 1nw5A1 TYR 179 HB3 -0.09 -0.16 0.04 -0.04 2.98 2.73 1nw5A1 TYR 179 HD2 0.04 0.07 0.05 -0.04 7.15 7.28 1nw5A1 TYR 179 HE2 0.16 0.06 0.01 -0.04 6.85 7.04 1nw5A1 ASP 180 H 0.07 0.05 0.15 -0.55 8.40 8.12 1nw5A1 ASP 180 HA 0.02 0.22 0.51 -0.75 4.63 4.62 1nw5A1 ASP 180 HB2 -0.00 -0.08 0.16 -0.04 2.71 2.75 1nw5A1 ASP 180 HB3 0.00 0.15 0.14 -0.04 2.70 2.95 1nw5A1 GLU 181 H 0.00 0.19 0.16 -0.55 8.60 8.40 1nw5A1 GLU 181 HA 0.00 0.18 0.37 -0.75 4.29 4.08 1nw5A1 GLU 181 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1nw5A1 GLU 181 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1nw5A1 GLU 181 HG2 0.00 -0.01 0.10 -0.04 2.34 2.39 1nw5A1 GLU 181 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 1nw5A1 GLU 182 H -0.02 0.07 -0.13 -0.55 8.60 7.97 1nw5A1 GLU 182 HA -0.04 0.13 0.41 -0.75 4.29 4.04 1nw5A1 GLU 182 HB2 -0.04 -0.08 0.10 -0.04 2.09 2.03 1nw5A1 GLU 182 HB3 -0.04 0.07 0.00 -0.04 1.99 1.98 1nw5A1 GLU 182 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1nw5A1 GLU 182 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 1nw5A1 THR 183 H -0.08 0.06 -0.14 -0.55 8.28 7.57 1nw5A1 THR 183 HA -0.26 0.07 0.40 -0.75 4.39 3.84 1nw5A1 THR 183 HB -0.13 0.01 0.08 -0.04 4.32 4.24 1nw5A1 THR 183 HG23 -0.62 0.03 -0.03 -0.04 1.22 0.56 1nw5A1 LYS 184 H -0.09 0.62 -0.31 -0.55 8.42 8.09 1nw5A1 LYS 184 HA -0.19 0.04 0.40 -0.75 4.32 3.81 1nw5A1 LYS 184 HB2 0.09 0.03 -0.08 -0.04 1.87 1.87 1nw5A1 LYS 184 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 1nw5A1 LYS 184 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.19 1nw5A1 LYS 184 HG3 0.06 -0.06 -0.07 -0.04 1.46 1.35 1nw5A1 LYS 184 HD2 0.07 -0.03 -0.07 -0.04 1.69 1.62 1nw5A1 LYS 184 HD3 0.14 0.08 -0.06 -0.04 1.68 1.80 1nw5A1 LYS 184 HE2 0.03 -0.07 -0.07 -0.04 2.99 2.84 1nw5A1 LYS 184 HE3 0.04 0.03 -0.04 -0.04 2.99 2.98 1nw5A1 ALA 185 H -0.07 0.41 -0.37 -0.55 8.40 7.82 1nw5A1 ALA 185 HA -0.01 0.05 0.47 -0.75 4.34 4.09 1nw5A1 ALA 185 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1nw5A1 ALA 186 H -0.11 0.36 -0.13 -0.55 8.40 7.97 1nw5A1 ALA 186 HA -0.01 0.04 0.46 -0.75 4.34 4.08 1nw5A1 ALA 186 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 1nw5A1 TYR 187 H -0.11 0.51 -0.12 -0.55 8.29 8.02 1nw5A1 TYR 187 HA -0.08 -0.00 0.41 -0.75 4.56 4.13 1nw5A1 TYR 187 HB2 -0.20 0.11 0.10 -0.04 3.06 3.03 1nw5A1 TYR 187 HB3 -0.15 -0.02 -0.04 -0.04 2.98 2.73 1nw5A1 TYR 187 HD2 -0.50 -0.01 -0.07 -0.04 7.15 6.53 1nw5A1 TYR 187 HE2 -0.36 -0.01 -0.03 -0.04 6.85 6.41 1nw5A1 MET 188 H 0.04 0.33 -0.42 -0.55 8.47 7.87 1nw5A1 MET 188 HA 0.03 0.04 0.36 -0.75 4.52 4.20 1nw5A1 MET 188 HB2 0.02 0.24 0.18 -0.04 2.15 2.55 1nw5A1 MET 188 HB3 0.01 0.02 -0.02 -0.04 2.03 2.00 1nw5A1 MET 188 HG2 0.02 -0.05 0.01 -0.04 2.63 2.57 1nw5A1 MET 188 HG3 0.02 -0.02 0.08 -0.04 2.56 2.60 1nw5A1 MET 188 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.07 1nw5A1 LYS 189 H 0.03 0.33 -0.50 -0.55 8.42 7.72 1nw5A1 LYS 189 HA 0.01 0.06 0.58 -0.75 4.32 4.22 1nw5A1 LYS 189 HB2 0.01 -0.10 0.12 -0.04 1.87 1.85 1nw5A1 LYS 189 HB3 0.01 0.05 0.11 -0.04 1.79 1.92 1nw5A1 LYS 189 HG2 0.03 0.74 0.18 -0.04 1.46 2.37 1nw5A1 LYS 189 HG3 0.01 -0.14 -0.16 -0.04 1.46 1.14 1nw5A1 LYS 189 HD2 0.00 0.02 0.09 -0.04 1.69 1.75 1nw5A1 LYS 189 HD3 0.01 -0.09 0.05 -0.04 1.68 1.62 1nw5A1 LYS 189 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 1nw5A1 LYS 189 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1nw5A1 ASP 190 H 0.03 0.33 -0.39 -0.55 8.40 7.82 1nw5A1 ASP 190 HA 0.00 0.02 0.69 -0.75 4.63 4.59 1nw5A1 ASP 190 HB2 0.03 0.06 0.13 -0.04 2.71 2.89 1nw5A1 ASP 190 HB3 -0.02 0.11 0.28 -0.04 2.70 3.03 1nw5A1 LYS 191 H -0.00 0.24 0.14 -0.55 8.42 8.25 1nw5A1 LYS 191 HA -0.01 0.21 0.34 -0.75 4.32 4.11 1nw5A1 LYS 191 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.85 1nw5A1 LYS 191 HB3 -0.00 -0.01 0.12 -0.04 1.79 1.85 1nw5A1 LYS 191 HG2 0.00 0.07 0.00 -0.04 1.46 1.49 1nw5A1 LYS 191 HG3 0.00 0.12 0.06 -0.04 1.46 1.60 1nw5A1 LYS 191 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1nw5A1 LYS 191 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.65 1nw5A1 LYS 191 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1nw5A1 LYS 191 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 1nw5A1 ARG 192 H -0.02 -0.00 -0.53 -0.55 8.46 7.36 1nw5A1 ARG 192 HA -0.02 0.08 0.51 -0.75 4.34 4.16 1nw5A1 ARG 192 HB2 -0.04 -0.00 -0.02 -0.04 1.90 1.80 1nw5A1 ARG 192 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 1nw5A1 ARG 192 HG2 -0.01 0.02 0.01 -0.04 1.67 1.64 1nw5A1 ARG 192 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1nw5A1 ARG 192 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 1nw5A1 ARG 192 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1nw5A1 LEU 193 H -0.04 0.52 -0.21 -0.55 8.37 8.10 1nw5A1 LEU 193 HA -0.06 0.05 0.73 -0.75 4.35 4.32 1nw5A1 LEU 193 HB2 -0.07 0.28 0.05 -0.04 1.64 1.86 1nw5A1 LEU 193 HB3 -0.12 -0.06 -0.05 -0.04 1.64 1.37 1nw5A1 LEU 193 HG -0.11 -0.11 -0.02 -0.04 1.64 1.36 1nw5A1 LEU 193 HD13 -0.39 0.03 0.05 -0.04 0.93 0.58 1nw5A1 LEU 193 HD23 -0.18 -0.00 -0.09 -0.04 0.89 0.58 1nw5A1 ASN 194 H -0.03 0.10 0.12 -0.55 8.53 8.18 1nw5A1 ASN 194 HA -0.00 0.20 0.55 -0.75 4.76 4.75 1nw5A1 ASN 194 HB2 -0.00 0.10 0.14 -0.04 2.88 3.07 1nw5A1 ASN 194 HB3 0.00 -0.04 0.21 -0.04 2.79 2.92 1nw5A1 ASN 194 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 1nw5A1 ASN 194 HD22 0.01 0.07 0.04 -0.04 7.74 7.82 1nw5A1 PRO 195 HA 0.03 0.09 0.36 -0.51 4.44 4.41 1nw5A1 PRO 195 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1nw5A1 PRO 195 HB3 0.01 0.14 0.12 -0.04 2.02 2.25 1nw5A1 PRO 195 HG2 0.01 -0.07 0.10 -0.04 2.03 2.03 1nw5A1 PRO 195 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 1nw5A1 PRO 195 HD2 0.00 0.02 0.29 -0.04 3.68 3.95 1nw5A1 PRO 195 HD3 0.00 0.39 0.28 -0.04 3.65 4.28 1nw5A1 GLU 196 H 0.02 0.11 -0.26 -0.55 8.60 7.92 1nw5A1 GLU 196 HA 0.03 0.10 0.41 -0.75 4.29 4.08 1nw5A1 GLU 196 HB2 0.02 -0.03 0.04 -0.04 2.09 2.07 1nw5A1 GLU 196 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 1nw5A1 GLU 196 HG2 0.01 -0.05 0.05 -0.04 2.34 2.32 1nw5A1 GLU 196 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1nw5A1 SER 197 H 0.03 0.10 -0.15 -0.55 8.46 7.89 1nw5A1 SER 197 HA 0.05 0.07 0.34 -0.75 4.49 4.20 1nw5A1 SER 197 HB2 0.04 0.11 0.06 -0.04 3.95 4.12 1nw5A1 SER 197 HB3 0.06 0.03 0.02 -0.04 3.93 4.01 1nw5A1 VAL 198 H 0.07 0.25 -0.44 -0.55 8.24 7.58 1nw5A1 VAL 198 HA 0.34 0.02 0.34 -0.75 4.13 4.08 1nw5A1 VAL 198 HB 0.08 0.14 0.09 -0.04 2.12 2.39 1nw5A1 VAL 198 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.87 1nw5A1 VAL 198 HG23 0.02 0.05 -0.17 -0.04 0.95 0.81 1nw5A1 GLU 199 H 0.09 0.49 -0.01 -0.55 8.60 8.62 1nw5A1 GLU 199 HA 0.10 0.00 0.39 -0.75 4.29 4.03 1nw5A1 GLU 199 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 1nw5A1 GLU 199 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 1nw5A1 GLU 199 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 1nw5A1 GLU 199 HG3 0.03 0.04 -0.09 -0.04 2.34 2.28 1nw5A1 LYS 200 H 0.07 0.40 -0.33 -0.55 8.42 8.00 1nw5A1 LYS 200 HA 0.01 0.04 0.49 -0.75 4.32 4.10 1nw5A1 LYS 200 HB2 0.03 0.07 0.07 -0.04 1.87 2.00 1nw5A1 LYS 200 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.69 1nw5A1 LYS 200 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 1nw5A1 LYS 200 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 1nw5A1 LYS 200 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 1nw5A1 LYS 200 HD3 0.02 0.00 -0.19 -0.04 1.68 1.47 1nw5A1 LYS 200 HE2 0.01 0.07 -0.07 -0.04 2.99 2.96 1nw5A1 LYS 200 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1nw5A1 GLY 201 H 0.10 0.27 -0.39 -0.55 8.43 7.87 1nw5A1 GLY 201 HA2 -0.39 -0.09 0.26 -0.51 4.01 3.28 1nw5A1 GLY 201 HA3 -0.18 0.14 0.37 -0.51 4.01 3.84 1nw5A1 ARG 202 H -0.42 0.62 0.19 -0.55 8.46 8.29 1nw5A1 ARG 202 HA -0.01 0.17 0.92 -0.75 4.34 4.67 1nw5A1 ARG 202 HB2 0.03 -0.00 0.08 -0.04 1.90 1.97 1nw5A1 ARG 202 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 1nw5A1 ARG 202 HG2 -0.37 0.17 0.11 -0.04 1.67 1.54 1nw5A1 ARG 202 HG3 -0.11 -0.00 -0.05 -0.04 1.67 1.46 1nw5A1 ARG 202 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1nw5A1 ARG 202 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 1nw5A1 ASN 203 H 0.04 0.07 0.15 -0.55 8.53 8.23 1nw5A1 ASN 203 HA 0.03 0.15 0.44 -0.75 4.76 4.63 1nw5A1 ASN 203 HB2 0.07 0.03 0.14 -0.04 2.88 3.08 1nw5A1 ASN 203 HB3 0.08 -0.04 0.11 -0.04 2.79 2.90 1nw5A1 ASN 203 HD21 0.20 0.02 -0.02 -0.04 7.03 7.19 1nw5A1 ASN 203 HD22 0.13 0.00 0.02 -0.04 7.74 7.85 1nw5A1 PRO 204 HA -0.00 0.09 0.57 -0.51 4.44 4.59 1nw5A1 PRO 204 HB2 -0.19 -0.03 0.07 -0.04 2.28 2.09 1nw5A1 PRO 204 HB3 -0.17 0.13 0.14 -0.04 2.02 2.08 1nw5A1 PRO 204 HG2 0.12 0.02 -0.02 -0.04 2.03 2.11 1nw5A1 PRO 204 HG3 -0.16 0.11 0.02 -0.04 2.03 1.96 1nw5A1 PRO 204 HD2 0.06 -0.04 0.15 -0.04 3.68 3.81 1nw5A1 PRO 204 HD3 -0.06 0.29 0.05 -0.04 3.65 3.89 1nw5A1 THR 205 H 0.15 -0.06 -0.52 -0.55 8.28 7.30 1nw5A1 THR 205 HA 0.14 -0.01 0.23 -0.75 4.39 3.99 1nw5A1 THR 205 HB 0.10 -0.12 0.14 -0.04 4.32 4.39 1nw5A1 THR 205 HG23 0.09 0.01 -0.35 -0.04 1.22 0.93 1nw5A1 ASN 206 H 0.08 0.12 0.08 -0.55 8.53 8.27 1nw5A1 ASN 206 HA 0.00 0.23 0.72 -0.75 4.76 4.96 1nw5A1 ASN 206 HB2 -0.11 0.01 0.13 -0.04 2.88 2.87 1nw5A1 ASN 206 HB3 0.02 0.02 0.01 -0.04 2.79 2.80 1nw5A1 ASN 206 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.97 1nw5A1 ASN 206 HD22 -0.05 -0.04 0.05 -0.04 7.74 7.66 1nw5A1 VAL 207 H 0.16 0.26 -0.42 -0.55 8.24 7.70 1nw5A1 VAL 207 HA -0.05 0.19 0.99 -0.75 4.13 4.50 1nw5A1 VAL 207 HB 0.08 0.00 0.14 -0.04 2.12 2.31 1nw5A1 VAL 207 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1nw5A1 VAL 207 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 1nw5A1 TRP 208 H 0.13 0.63 0.23 -0.55 7.97 8.41 1nw5A1 TRP 208 HA 0.05 0.24 0.94 -0.75 4.62 5.10 1nw5A1 TRP 208 HB2 0.06 -0.10 0.09 -0.04 3.23 3.24 1nw5A1 TRP 208 HB3 0.00 0.02 -0.08 -0.04 3.23 3.13 1nw5A1 TRP 208 HD1 0.02 0.15 -0.72 -0.04 7.22 6.63 1nw5A1 TRP 208 HE1 0.01 0.33 -0.09 -0.04 10.20 10.41 1nw5A1 TRP 208 HE3 -0.22 -0.08 -0.10 -0.04 7.59 7.14 1nw5A1 TRP 208 HZ2 -0.05 0.03 -0.14 -0.04 7.44 7.24 1nw5A1 TRP 208 HZ3 -0.19 -0.01 -0.09 -0.04 7.13 6.80 1nw5A1 TRP 208 HH2 -0.15 -0.00 -0.18 -0.04 7.19 6.81 1nw5A1 ARG 209 H 0.22 0.25 0.12 -0.55 8.46 8.50 1nw5A1 ARG 209 HA 0.26 0.39 0.91 -0.75 4.34 5.14 1nw5A1 ARG 209 HB2 0.13 -0.00 0.14 -0.04 1.90 2.13 1nw5A1 ARG 209 HB3 0.12 -0.04 0.22 -0.04 1.80 2.06 1nw5A1 ARG 209 HG2 0.10 -0.00 0.01 -0.04 1.67 1.73 1nw5A1 ARG 209 HG3 0.08 -0.07 0.01 -0.04 1.67 1.65 1nw5A1 ARG 209 HD2 0.10 -0.12 -0.08 -0.04 3.22 3.08 1nw5A1 ARG 209 HD3 0.17 0.27 0.02 -0.04 3.22 3.64 1nw5A1 MET 210 H 0.53 0.40 0.05 -0.55 8.47 8.91 1nw5A1 MET 210 HA 0.20 0.13 0.83 -0.75 4.52 4.93 1nw5A1 MET 210 HB2 0.29 -0.03 -0.14 -0.04 2.15 2.23 1nw5A1 MET 210 HB3 0.14 -0.04 -0.02 -0.04 2.03 2.07 1nw5A1 MET 210 HG2 0.04 0.12 -0.22 -0.04 2.63 2.53 1nw5A1 MET 210 HG3 0.21 -0.12 -0.70 -0.04 2.56 1.91 1nw5A1 MET 210 HE3 -0.15 0.03 -0.24 -0.04 2.10 1.70 1nw5A1 SER 211 H 0.20 0.11 0.14 -0.55 8.46 8.37 1nw5A1 SER 211 HA 0.26 0.07 0.67 -0.75 4.49 4.73 1nw5A1 SER 211 HB2 0.12 -0.03 0.09 -0.04 3.95 4.09 1nw5A1 SER 211 HB3 0.11 0.05 0.11 -0.04 3.93 4.17 1nw5A1 ARG 212 H 0.11 0.07 0.16 -0.55 8.46 8.25 1nw5A1 ARG 212 HA 0.42 0.10 0.63 -0.75 4.34 4.73 1nw5A1 ARG 212 HB2 -0.14 -0.01 0.04 -0.04 1.90 1.74 1nw5A1 ARG 212 HB3 -0.08 0.03 0.13 -0.04 1.80 1.84 1nw5A1 ARG 212 HG2 -0.55 0.00 0.00 -0.04 1.67 1.08 1nw5A1 ARG 212 HG3 -0.62 0.01 0.01 -0.04 1.67 1.03 1nw5A1 ARG 212 HD2 -0.50 0.00 0.01 -0.04 3.22 2.69 1nw5A1 ARG 212 HD3 -1.44 -0.01 -0.03 -0.04 3.22 1.70 1nw5A1 LEU 213 H 0.08 0.18 0.11 -0.55 8.37 8.20 1nw5A1 LEU 213 HA 0.03 0.07 0.63 -0.75 4.35 4.32 1nw5A1 LEU 213 HB2 0.01 0.08 0.02 -0.04 1.64 1.71 1nw5A1 LEU 213 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 1nw5A1 LEU 213 HG 0.04 -0.01 -0.15 -0.04 1.64 1.49 1nw5A1 LEU 213 HD13 -0.03 0.01 -0.29 -0.04 0.93 0.58 1nw5A1 LEU 213 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 1nw5A1 ASN 214 H -0.00 0.06 0.17 -0.55 8.53 8.21 1nw5A1 ASN 214 HA -0.01 0.26 0.81 -0.75 4.76 5.06 1nw5A1 ASN 214 HB2 -0.00 -0.02 0.13 -0.04 2.88 2.94 1nw5A1 ASN 214 HB3 0.00 0.11 0.02 -0.04 2.79 2.88 1nw5A1 ASN 214 HD21 -0.01 0.06 -0.07 -0.04 7.03 6.97 1nw5A1 ASN 214 HD22 0.00 0.02 0.13 -0.04 7.74 7.85 1nw5A1 GLY 215 H -0.01 0.18 0.12 -0.55 8.43 8.18 1nw5A1 GLY 215 HA2 -0.00 0.11 0.33 -0.51 4.01 3.94 1nw5A1 GLY 215 HA3 -0.00 0.06 0.32 -0.51 4.01 3.87 1nw5A1 ASN 216 H -0.01 -0.04 -0.46 -0.55 8.53 7.48 1nw5A1 ASN 216 HA -0.00 0.29 0.84 -0.75 4.76 5.13 1nw5A1 ASN 216 HB2 -0.00 -0.06 -0.02 -0.04 2.88 2.75 1nw5A1 ASN 216 HB3 -0.00 0.05 0.10 -0.04 2.79 2.90 1nw5A1 ASN 216 HD21 0.00 0.03 -0.07 -0.04 7.03 6.95 1nw5A1 ASN 216 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 1nw5A1 SER 217 H -0.02 0.39 -0.25 -0.55 8.46 8.03 1nw5A1 SER 217 HA -0.04 0.03 0.39 -0.75 4.49 4.12 1nw5A1 SER 217 HB2 -0.02 -0.20 0.19 -0.04 3.95 3.88 1nw5A1 SER 217 HB3 -0.04 0.07 0.03 -0.04 3.93 3.96 1nw5A1 LEU 218 H -0.09 0.08 0.19 -0.55 8.37 8.01 1nw5A1 LEU 218 HA -0.09 0.19 0.49 -0.75 4.35 4.19 1nw5A1 LEU 218 HB2 -0.13 -0.10 0.18 -0.04 1.64 1.55 1nw5A1 LEU 218 HB3 -0.19 0.09 -0.03 -0.04 1.64 1.47 1nw5A1 LEU 218 HG -0.05 -0.01 0.07 -0.04 1.64 1.60 1nw5A1 LEU 218 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 1nw5A1 LEU 218 HD23 -0.04 0.02 0.04 -0.04 0.89 0.87 1nw5A1 GLU 219 H -0.22 -0.04 -0.07 -0.55 8.60 7.73 1nw5A1 GLU 219 HA -1.18 0.26 0.44 -0.75 4.29 3.06 1nw5A1 GLU 219 HB2 -0.34 0.04 0.10 -0.04 2.09 1.84 1nw5A1 GLU 219 HB3 -0.34 0.03 0.06 -0.04 1.99 1.70 1nw5A1 GLU 219 HG2 -0.14 -0.08 -0.03 -0.04 2.34 2.04 1nw5A1 GLU 219 HG3 -0.12 0.01 -0.24 -0.04 2.34 1.95 1nw5A1 ARG 220 H -0.12 0.18 -0.77 -0.55 8.46 7.20 1nw5A1 ARG 220 HA -0.03 -0.10 0.29 -0.75 4.34 3.75 1nw5A1 ARG 220 HB2 -0.00 -0.11 -0.08 -0.04 1.90 1.67 1nw5A1 ARG 220 HB3 -0.03 -0.06 -0.05 -0.04 1.80 1.62 1nw5A1 ARG 220 HG2 -0.02 0.71 -0.04 -0.04 1.67 2.28 1nw5A1 ARG 220 HG3 0.03 -0.02 -0.11 -0.04 1.67 1.53 1nw5A1 ARG 220 HD2 -0.00 -0.02 -0.18 -0.04 3.22 2.98 1nw5A1 ARG 220 HD3 0.01 0.02 -0.08 -0.04 3.22 3.13 1nw5A1 VAL 221 H -0.02 -0.09 0.20 -0.55 8.24 7.77 1nw5A1 VAL 221 HA 0.15 0.35 0.94 -0.75 4.13 4.82 1nw5A1 VAL 221 HB 0.16 -0.00 0.14 -0.04 2.12 2.38 1nw5A1 VAL 221 HG13 0.22 0.10 -0.10 -0.04 0.97 1.15 1nw5A1 VAL 221 HG23 -0.40 -0.06 0.02 -0.04 0.95 0.47 1nw5A1 GLY 222 H -0.05 0.00 0.05 -0.55 8.43 7.89 1nw5A1 GLY 222 HA2 0.04 0.07 0.24 -0.51 4.01 3.85 1nw5A1 GLY 222 HA3 0.14 0.26 0.88 -0.51 4.01 4.79 1nw5A1 HIS 223 H -0.42 0.03 -0.07 -0.55 8.41 7.40 1nw5A1 HIS 223 HA -0.06 0.14 0.40 -0.75 4.63 4.36 1nw5A1 HIS 223 HB2 -0.69 0.07 -0.01 -0.04 3.26 2.60 1nw5A1 HIS 223 HB3 -0.21 -0.08 0.04 -0.04 3.20 2.90 1nw5A1 HIS 223 HD2 0.26 0.16 -0.27 -0.04 6.97 7.08 1nw5A1 HIS 223 HE1 0.02 0.08 -0.04 -0.04 7.75 7.77 1nw5A1 PRO 224 HA 0.01 0.14 0.42 -0.51 4.44 4.50 1nw5A1 PRO 224 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 1nw5A1 PRO 224 HB3 -0.02 0.07 0.13 -0.04 2.02 2.15 1nw5A1 PRO 224 HG2 -0.12 -0.05 0.07 -0.04 2.03 1.90 1nw5A1 PRO 224 HG3 -0.12 0.05 0.08 -0.04 2.03 2.00 1nw5A1 PRO 224 HD2 -0.77 -0.01 0.21 -0.04 3.68 3.07 1nw5A1 PRO 224 HD3 -0.14 0.26 0.22 -0.04 3.65 3.95 1nw5A1 THR 225 H 0.54 0.02 -0.27 -0.55 8.28 8.01 1nw5A1 THR 225 HA 0.06 0.33 0.95 -0.75 4.39 4.98 1nw5A1 THR 225 HB 0.05 0.03 0.14 -0.04 4.32 4.50 1nw5A1 THR 225 HG23 0.06 -0.00 -0.12 -0.04 1.22 1.13 1nw5A1 GLN 226 H 0.07 0.36 -0.36 -0.55 8.47 8.00 1nw5A1 GLN 226 HA -0.15 -0.11 0.37 -0.75 4.36 3.72 1nw5A1 GLN 226 HB2 -0.04 -0.04 0.10 -0.04 2.15 2.13 1nw5A1 GLN 226 HB3 -0.02 0.05 0.01 -0.04 2.02 2.01 1nw5A1 GLN 226 HG2 -0.05 0.17 -0.26 -0.04 2.40 2.21 1nw5A1 GLN 226 HG3 -0.09 -0.14 0.06 -0.04 2.39 2.18 1nw5A1 GLN 226 HE21 -0.03 0.86 -0.11 -0.04 6.97 7.65 1nw5A1 GLN 226 HE22 -0.05 -0.03 -0.13 -0.04 7.69 7.44 1nw5A1 LYS 227 H -0.11 0.01 0.20 -0.55 8.42 7.96 1nw5A1 LYS 227 HA 0.09 0.20 0.73 -0.75 4.32 4.59 1nw5A1 LYS 227 HB2 -0.19 -0.10 0.05 -0.04 1.87 1.59 1nw5A1 LYS 227 HB3 -0.17 0.06 0.01 -0.04 1.79 1.66 1nw5A1 LYS 227 HG2 -0.16 0.13 0.01 -0.04 1.46 1.40 1nw5A1 LYS 227 HG3 -0.52 -0.04 -0.00 -0.04 1.46 0.86 1nw5A1 LYS 227 HD2 -0.22 -0.02 -0.03 -0.04 1.69 1.38 1nw5A1 LYS 227 HD3 0.30 0.03 0.00 -0.04 1.68 1.97 1nw5A1 LYS 227 HE2 0.26 -0.04 -0.05 -0.04 2.99 3.12 1nw5A1 LYS 227 HE3 0.11 0.07 -0.17 -0.04 2.99 2.96 1nw5A1 PRO 228 HA -0.03 0.08 0.52 -0.51 4.44 4.50 1nw5A1 PRO 228 HB2 -0.00 -0.06 0.01 -0.04 2.28 2.19 1nw5A1 PRO 228 HB3 0.07 0.07 0.02 -0.04 2.02 2.13 1nw5A1 PRO 228 HG2 -0.15 -0.15 0.09 -0.04 2.03 1.78 1nw5A1 PRO 228 HG3 0.26 0.33 0.09 -0.04 2.03 2.67 1nw5A1 PRO 228 HD2 0.14 0.10 0.21 -0.04 3.68 4.09 1nw5A1 PRO 228 HD3 0.28 0.12 0.20 -0.04 3.65 4.21 1nw5A1 ALA 229 H -0.07 0.20 0.14 -0.55 8.40 8.13 1nw5A1 ALA 229 HA -0.07 0.05 0.32 -0.75 4.34 3.88 1nw5A1 ALA 229 HB3 -0.08 0.05 0.05 -0.04 1.41 1.40 1nw5A1 ALA 230 H -0.07 0.03 -0.32 -0.55 8.40 7.50 1nw5A1 ALA 230 HA -0.11 0.14 0.30 -0.75 4.34 3.91 1nw5A1 ALA 230 HB3 -0.08 0.02 0.01 -0.04 1.41 1.32 1nw5A1 VAL 231 H -0.16 0.18 -0.27 -0.55 8.24 7.45 1nw5A1 VAL 231 HA -0.18 0.13 0.38 -0.75 4.13 3.71 1nw5A1 VAL 231 HB -0.63 0.01 -0.00 -0.04 2.12 1.45 1nw5A1 VAL 231 HG13 -0.20 0.10 -0.03 -0.04 0.97 0.80 1nw5A1 VAL 231 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.68 1nw5A1 ILE 232 H -0.06 0.29 -0.18 -0.55 8.25 7.74 1nw5A1 ILE 232 HA 0.07 0.02 0.32 -0.75 4.18 3.84 1nw5A1 ILE 232 HB -0.05 0.11 -0.03 -0.04 1.89 1.89 1nw5A1 ILE 232 HG12 -0.06 0.19 -0.13 -0.04 1.49 1.45 1nw5A1 ILE 232 HG13 -0.06 -0.10 -0.20 -0.04 1.21 0.80 1nw5A1 ILE 232 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 1nw5A1 ILE 232 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 1nw5A1 GLU 233 H -0.08 0.66 -0.20 -0.55 8.60 8.43 1nw5A1 GLU 233 HA -0.07 0.02 0.31 -0.75 4.29 3.80 1nw5A1 GLU 233 HB2 -0.12 0.10 0.10 -0.04 2.09 2.12 1nw5A1 GLU 233 HB3 -0.11 0.05 -0.11 -0.04 1.99 1.78 1nw5A1 GLU 233 HG2 -0.08 0.05 -0.04 -0.04 2.34 2.24 1nw5A1 GLU 233 HG3 -0.08 -0.03 -0.03 -0.04 2.34 2.17 1nw5A1 ARG 234 H -0.19 0.36 -0.28 -0.55 8.46 7.79 1nw5A1 ARG 234 HA -0.25 0.12 0.41 -0.75 4.34 3.86 1nw5A1 ARG 234 HB2 -0.54 0.04 0.09 -0.04 1.90 1.45 1nw5A1 ARG 234 HB3 -0.57 0.06 0.08 -0.04 1.80 1.34 1nw5A1 ARG 234 HG2 -0.68 -0.05 -0.24 -0.04 1.67 0.66 1nw5A1 ARG 234 HG3 -0.52 0.05 0.03 -0.04 1.67 1.18 1nw5A1 ARG 234 HD2 -2.98 -0.08 -0.06 -0.04 3.22 0.06 1nw5A1 ARG 234 HD3 -1.79 0.01 -0.07 -0.04 3.22 1.33 1nw5A1 LEU 235 H -0.04 0.30 -0.30 -0.55 8.37 7.78 1nw5A1 LEU 235 HA -0.02 0.04 0.35 -0.75 4.35 3.97 1nw5A1 LEU 235 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 1nw5A1 LEU 235 HB3 0.00 -0.04 -0.09 -0.04 1.64 1.47 1nw5A1 LEU 235 HG 0.25 0.11 -0.04 -0.04 1.64 1.92 1nw5A1 LEU 235 HD13 0.05 -0.05 -0.12 -0.04 0.93 0.78 1nw5A1 LEU 235 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.75 1nw5A1 VAL 236 H -0.04 0.60 -0.13 -0.55 8.24 8.12 1nw5A1 VAL 236 HA -0.02 -0.01 0.25 -0.75 4.13 3.59 1nw5A1 VAL 236 HB -0.04 0.06 0.02 -0.04 2.12 2.11 1nw5A1 VAL 236 HG13 -0.03 0.02 -0.29 -0.04 0.97 0.63 1nw5A1 VAL 236 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.76 1nw5A1 ARG 237 H -0.08 0.56 -0.19 -0.55 8.46 8.20 1nw5A1 ARG 237 HA -0.03 0.11 0.39 -0.75 4.34 4.05 1nw5A1 ARG 237 HB2 -0.13 0.01 0.04 -0.04 1.90 1.79 1nw5A1 ARG 237 HB3 -0.09 -0.02 -0.04 -0.04 1.80 1.61 1nw5A1 ARG 237 HG2 -0.06 -0.01 0.01 -0.04 1.67 1.57 1nw5A1 ARG 237 HG3 -0.08 0.06 0.06 -0.04 1.67 1.67 1nw5A1 ARG 237 HD2 -0.13 -0.05 -0.10 -0.04 3.22 2.91 1nw5A1 ARG 237 HD3 -0.09 0.12 0.02 -0.04 3.22 3.22 1nw5A1 ALA 238 H -0.12 0.36 -0.28 -0.55 8.40 7.82 1nw5A1 ALA 238 HA -0.26 0.16 0.64 -0.75 4.34 4.12 1nw5A1 ALA 238 HB3 -0.26 -0.02 -0.01 -0.04 1.41 1.08 1nw5A1 LEU 239 H -0.05 0.50 -0.17 -0.55 8.37 8.10 1nw5A1 LEU 239 HA 0.13 0.26 0.84 -0.75 4.35 4.82 1nw5A1 LEU 239 HB2 -0.07 0.04 -0.02 -0.04 1.64 1.55 1nw5A1 LEU 239 HB3 -0.06 -0.07 0.10 -0.04 1.64 1.57 1nw5A1 LEU 239 HG -0.30 0.07 -0.05 -0.04 1.64 1.31 1nw5A1 LEU 239 HD13 -0.65 -0.05 -0.12 -0.04 0.93 0.07 1nw5A1 LEU 239 HD23 -0.88 0.02 -0.28 -0.04 0.89 -0.29 1nw5A1 SER 240 H 0.16 0.43 -0.26 -0.55 8.46 8.24 1nw5A1 SER 240 HA 0.03 0.06 0.60 -0.75 4.49 4.43 1nw5A1 SER 240 HB2 -0.17 -0.07 -0.06 -0.04 3.95 3.62 1nw5A1 SER 240 HB3 -0.02 -0.08 -0.31 -0.04 3.93 3.49 1nw5A1 HIS 241 H -0.84 0.05 0.08 -0.55 8.41 7.15 1nw5A1 HIS 241 HA -0.15 0.23 0.78 -0.75 4.63 4.74 1nw5A1 HIS 241 HB2 -0.29 0.10 0.09 -0.04 3.26 3.11 1nw5A1 HIS 241 HB3 -1.15 -0.05 0.01 -0.04 3.20 1.97 1nw5A1 HIS 241 HD2 -0.15 0.29 -0.16 -0.04 6.97 6.91 1nw5A1 HIS 241 HE1 -0.11 -0.03 -0.00 -0.04 7.75 7.56 1nw5A1 PRO 242 HA -0.01 0.15 0.42 -0.51 4.44 4.49 1nw5A1 PRO 242 HB2 0.03 -0.06 0.10 -0.04 2.28 2.30 1nw5A1 PRO 242 HB3 0.02 0.12 0.15 -0.04 2.02 2.26 1nw5A1 PRO 242 HG2 0.03 -0.03 0.11 -0.04 2.03 2.10 1nw5A1 PRO 242 HG3 0.02 0.14 0.11 -0.04 2.03 2.26 1nw5A1 PRO 242 HD2 0.05 0.02 0.21 -0.04 3.68 3.92 1nw5A1 PRO 242 HD3 0.07 0.16 0.25 -0.04 3.65 4.09 1nw5A1 GLY 243 H -0.01 0.71 0.43 -0.55 8.43 9.01 1nw5A1 GLY 243 HA2 -0.00 0.04 0.41 -0.51 4.01 3.95 1nw5A1 GLY 243 HA3 0.02 0.04 0.53 -0.51 4.01 4.09 1nw5A1 SER 244 H -0.15 0.39 -0.36 -0.55 8.46 7.80 1nw5A1 SER 244 HA -0.10 0.14 0.63 -0.75 4.49 4.41 1nw5A1 SER 244 HB2 -0.41 -0.15 0.16 -0.04 3.95 3.51 1nw5A1 SER 244 HB3 -1.15 -0.00 0.04 -0.04 3.93 2.77 1nw5A1 THR 245 H -0.08 0.08 0.22 -0.55 8.28 7.95 1nw5A1 THR 245 HA -0.05 0.25 0.79 -0.75 4.39 4.63 1nw5A1 THR 245 HB -0.03 -0.16 0.24 -0.04 4.32 4.33 1nw5A1 THR 245 HG23 -0.03 -0.05 -0.33 -0.04 1.22 0.77 1nw5A1 VAL 246 H -0.01 0.74 0.31 -0.55 8.24 8.72 1nw5A1 VAL 246 HA -0.01 0.23 1.00 -0.75 4.13 4.59 1nw5A1 VAL 246 HB 0.02 0.02 0.15 -0.04 2.12 2.28 1nw5A1 VAL 246 HG13 0.00 -0.05 -0.19 -0.04 0.97 0.69 1nw5A1 VAL 246 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 1nw5A1 LEU 247 H -0.01 0.84 0.47 -0.55 8.37 9.12 1nw5A1 LEU 247 HA -0.02 0.24 1.09 -0.75 4.35 4.90 1nw5A1 LEU 247 HB2 -0.03 0.07 -0.08 -0.04 1.64 1.55 1nw5A1 LEU 247 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 1nw5A1 LEU 247 HG 0.06 -0.16 -0.34 -0.04 1.64 1.16 1nw5A1 LEU 247 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.73 1nw5A1 LEU 247 HD23 0.10 0.01 -0.14 -0.04 0.89 0.83 1nw5A1 ASP 248 H -0.05 0.66 0.31 -0.55 8.40 8.77 1nw5A1 ASP 248 HA -0.34 0.30 0.91 -0.75 4.63 4.75 1nw5A1 ASP 248 HB2 -0.06 0.08 -0.12 -0.04 2.71 2.57 1nw5A1 ASP 248 HB3 -0.03 -0.07 0.25 -0.04 2.70 2.80 1nw5A1 PHE 249 H -1.15 0.26 0.11 -0.55 8.34 7.00 1nw5A1 PHE 249 HA -0.27 0.16 0.92 -0.75 4.62 4.67 1nw5A1 PHE 249 HB2 -0.56 -0.13 0.21 -0.04 3.15 2.63 1nw5A1 PHE 249 HB3 -0.32 0.08 0.04 -0.04 3.06 2.82 1nw5A1 PHE 249 HD2 -1.20 -0.02 -0.12 -0.04 7.28 5.89 1nw5A1 PHE 249 HE2 -0.59 0.04 -0.08 -0.04 7.38 6.70 1nw5A1 PHE 249 HZ 0.09 0.07 -0.10 -0.04 7.32 7.34 1nw5A1 PHE 250 H -0.32 0.13 -0.26 -0.55 8.34 7.34 1nw5A1 PHE 250 HA -0.12 0.06 0.77 -0.75 4.62 4.57 1nw5A1 PHE 250 HB2 -0.26 -0.04 0.00 -0.04 3.15 2.81 1nw5A1 PHE 250 HB3 -0.13 0.06 0.19 -0.04 3.06 3.14 1nw5A1 PHE 250 HD2 -0.28 -0.04 0.04 -0.04 7.28 6.96 1nw5A1 PHE 250 HE2 -0.91 -0.01 0.02 -0.04 7.38 6.43 1nw5A1 PHE 250 HZ -1.86 -0.01 0.00 -0.04 7.32 5.42 1nw5A1 ALA 251 H -0.21 0.69 -0.05 -0.55 8.40 8.28 1nw5A1 ALA 251 HA -0.08 0.03 0.28 -0.75 4.34 3.81 1nw5A1 ALA 251 HB3 -0.25 0.02 -0.06 -0.04 1.41 1.08 1nw5A1 GLY 252 H -0.10 0.04 -0.36 -0.55 8.43 7.46 1nw5A1 GLY 252 HA2 0.12 -0.01 0.29 -0.51 4.01 3.90 1nw5A1 GLY 252 HA3 -0.35 0.09 0.34 -0.51 4.01 3.58 1nw5A1 SER 253 H -0.23 0.19 0.32 -0.55 8.46 8.20 1nw5A1 SER 253 HA 0.02 0.13 0.57 -0.75 4.49 4.45 1nw5A1 SER 253 HB2 -0.11 0.09 0.12 -0.04 3.95 4.02 1nw5A1 SER 253 HB3 -0.21 -0.07 0.13 -0.04 3.93 3.73 1nw5A1 GLY 254 H 0.15 0.55 -0.15 -0.55 8.43 8.43 1nw5A1 GLY 254 HA2 0.35 -0.03 0.18 -0.51 4.01 4.00 1nw5A1 GLY 254 HA3 0.19 0.20 0.40 -0.51 4.01 4.29 1nw5A1 VAL 255 H -0.01 0.04 -0.17 -0.55 8.24 7.56 1nw5A1 VAL 255 HA -0.04 0.16 0.26 -0.75 4.13 3.76 1nw5A1 VAL 255 HB -0.05 0.05 0.05 -0.04 2.12 2.12 1nw5A1 VAL 255 HG13 -0.08 -0.00 -0.05 -0.04 0.97 0.80 1nw5A1 VAL 255 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.73 1nw5A1 THR 256 H -0.01 0.02 -0.37 -0.55 8.28 7.37 1nw5A1 THR 256 HA -0.02 0.10 0.29 -0.75 4.39 4.01 1nw5A1 THR 256 HB 0.03 -0.06 -0.03 -0.04 4.32 4.21 1nw5A1 THR 256 HG23 0.01 0.04 -0.27 -0.04 1.22 0.97 1nw5A1 ALA 257 H 0.01 0.16 -0.24 -0.55 8.40 7.79 1nw5A1 ALA 257 HA 0.05 0.11 0.30 -0.75 4.34 4.05 1nw5A1 ALA 257 HB3 -0.08 0.03 -0.03 -0.04 1.41 1.29 1nw5A1 ARG 258 H -0.16 0.23 -0.29 -0.55 8.46 7.69 1nw5A1 ARG 258 HA -0.24 0.09 0.25 -0.75 4.34 3.68 1nw5A1 ARG 258 HB2 -0.12 -0.04 0.01 -0.04 1.90 1.71 1nw5A1 ARG 258 HB3 -0.08 0.03 0.03 -0.04 1.80 1.74 1nw5A1 ARG 258 HG2 -0.09 0.01 -0.12 -0.04 1.67 1.43 1nw5A1 ARG 258 HG3 -0.08 0.14 -0.10 -0.04 1.67 1.59 1nw5A1 ARG 258 HD2 0.23 0.12 -0.01 -0.04 3.22 3.51 1nw5A1 ARG 258 HD3 0.04 -0.12 -0.03 -0.04 3.22 3.07 1nw5A1 VAL 259 H -0.08 0.45 -0.21 -0.55 8.24 7.85 1nw5A1 VAL 259 HA -0.08 0.04 0.34 -0.75 4.13 3.68 1nw5A1 VAL 259 HB -0.05 0.05 0.03 -0.04 2.12 2.11 1nw5A1 VAL 259 HG13 -0.05 0.01 -0.30 -0.04 0.97 0.58 1nw5A1 VAL 259 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 1nw5A1 ALA 260 H -0.05 0.57 -0.20 -0.55 8.40 8.18 1nw5A1 ALA 260 HA 0.00 0.01 0.26 -0.75 4.34 3.86 1nw5A1 ALA 260 HB3 0.10 0.02 -0.12 -0.04 1.41 1.37 1nw5A1 ILE 261 H -0.23 0.59 -0.23 -0.55 8.25 7.83 1nw5A1 ILE 261 HA -0.12 0.09 0.36 -0.75 4.18 3.75 1nw5A1 ILE 261 HB -0.45 0.09 0.07 -0.04 1.89 1.56 1nw5A1 ILE 261 HG12 -1.34 -0.02 -0.11 -0.04 1.49 -0.02 1nw5A1 ILE 261 HG13 -1.00 0.13 -0.02 -0.04 1.21 0.29 1nw5A1 ILE 261 HG23 -0.96 -0.01 -0.21 -0.04 0.93 -0.29 1nw5A1 ILE 261 HD13 -0.60 -0.05 -0.18 -0.04 0.88 0.01 1nw5A1 GLN 262 H -0.16 0.46 -0.16 -0.55 8.47 8.06 1nw5A1 GLN 262 HA -0.10 0.03 0.36 -0.75 4.36 3.90 1nw5A1 GLN 262 HB2 -0.09 0.03 0.09 -0.04 2.15 2.15 1nw5A1 GLN 262 HB3 -0.07 -0.06 0.01 -0.04 2.02 1.86 1nw5A1 GLN 262 HG2 -0.09 -0.00 -0.01 -0.04 2.40 2.25 1nw5A1 GLN 262 HG3 -0.14 0.16 0.04 -0.04 2.39 2.42 1nw5A1 GLN 262 HE21 -0.07 -0.13 -0.08 -0.04 6.97 6.65 1nw5A1 GLN 262 HE22 -0.07 0.08 -0.05 -0.04 7.69 7.60 1nw5A1 GLU 263 H -0.05 0.38 -0.41 -0.55 8.60 7.96 1nw5A1 GLU 263 HA -0.03 0.13 0.74 -0.75 4.29 4.37 1nw5A1 GLU 263 HB2 -0.03 0.01 -0.03 -0.04 2.09 2.00 1nw5A1 GLU 263 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1nw5A1 GLU 263 HG2 -0.05 0.12 -0.06 -0.04 2.34 2.31 1nw5A1 GLU 263 HG3 -0.05 -0.10 -0.10 -0.04 2.34 2.05 1nw5A1 GLY 264 H -0.00 0.36 -0.21 -0.55 8.43 8.03 1nw5A1 GLY 264 HA2 0.04 0.07 0.34 -0.51 4.01 3.95 1nw5A1 GLY 264 HA3 0.02 0.03 0.56 -0.51 4.01 4.10 1nw5A1 ARG 265 H 0.04 0.57 0.06 -0.55 8.46 8.59 1nw5A1 ARG 265 HA -0.01 0.02 0.97 -0.75 4.34 4.56 1nw5A1 ARG 265 HB2 0.01 -0.12 0.00 -0.04 1.90 1.76 1nw5A1 ARG 265 HB3 -0.01 0.15 0.07 -0.04 1.80 1.97 1nw5A1 ARG 265 HG2 -0.05 -0.10 -0.19 -0.04 1.67 1.29 1nw5A1 ARG 265 HG3 -0.08 0.07 -0.06 -0.04 1.67 1.55 1nw5A1 ARG 265 HD2 -0.02 -0.00 -0.57 -0.04 3.22 2.59 1nw5A1 ARG 265 HD3 -0.02 -0.08 -0.33 -0.04 3.22 2.75 1nw5A1 ASN 266 H -0.04 0.72 0.20 -0.55 8.53 8.86 1nw5A1 ASN 266 HA -0.32 0.09 0.84 -0.75 4.76 4.62 1nw5A1 ASN 266 HB2 -0.06 0.01 0.00 -0.04 2.88 2.79 1nw5A1 ASN 266 HB3 -0.11 -0.00 0.29 -0.04 2.79 2.92 1nw5A1 ASN 266 HD21 -0.02 0.05 0.10 -0.04 7.03 7.11 1nw5A1 ASN 266 HD22 -0.03 0.03 -0.06 -0.04 7.74 7.63 1nw5A1 SER 267 H -0.20 0.55 0.48 -0.55 8.46 8.74 1nw5A1 SER 267 HA 0.04 0.23 0.79 -0.75 4.49 4.80 1nw5A1 SER 267 HB2 0.14 -0.06 0.00 -0.04 3.95 3.99 1nw5A1 SER 267 HB3 0.19 0.11 -0.36 -0.04 3.93 3.83 1nw5A1 ILE 268 H 0.05 0.64 0.35 -0.55 8.25 8.74 1nw5A1 ILE 268 HA 0.15 0.30 0.96 -0.75 4.18 4.83 1nw5A1 ILE 268 HB -0.10 -0.04 0.11 -0.04 1.89 1.82 1nw5A1 ILE 268 HG12 0.08 0.00 0.00 -0.04 1.49 1.53 1nw5A1 ILE 268 HG13 -0.00 0.03 -0.42 -0.04 1.21 0.78 1nw5A1 ILE 268 HG23 -0.33 -0.03 -0.21 -0.04 0.93 0.32 1nw5A1 ILE 268 HD13 -0.22 0.02 -0.15 -0.04 0.88 0.49 1nw5A1 CYS 269 H 0.27 0.69 0.32 -0.55 8.50 9.23 1nw5A1 CYS 269 HA 0.08 0.27 1.15 -0.75 4.58 5.33 1nw5A1 CYS 269 HB2 0.62 0.04 0.12 -0.04 2.97 3.71 1nw5A1 CYS 269 HB3 0.43 -0.11 0.03 -0.04 2.97 3.27 1nw5A1 THR 270 H -0.07 0.62 0.41 -0.55 8.28 8.69 1nw5A1 THR 270 HA 0.00 0.31 0.98 -0.75 4.39 4.94 1nw5A1 THR 270 HB 0.05 -0.01 -0.02 -0.04 4.32 4.30 1nw5A1 THR 270 HG23 0.26 -0.02 -0.31 -0.04 1.22 1.11 1nw5A1 ASP 271 H -0.21 0.49 0.38 -0.55 8.40 8.52 1nw5A1 ASP 271 HA -0.12 0.16 0.65 -0.75 4.63 4.56 1nw5A1 ASP 271 HB2 -0.76 -0.06 -0.20 -0.04 2.71 1.64 1nw5A1 ASP 271 HB3 -0.38 0.10 0.01 -0.04 2.70 2.39 1nw5A1 ALA 272 H 0.07 0.13 0.19 -0.55 8.40 8.25 1nw5A1 ALA 272 HA 0.06 0.07 0.37 -0.75 4.34 4.08 1nw5A1 ALA 272 HB3 0.08 -0.00 0.06 -0.04 1.41 1.51 1nw5A1 ALA 273 H 0.10 -0.00 -0.14 -0.55 8.40 7.81 1nw5A1 ALA 273 HA 0.07 0.23 0.61 -0.75 4.34 4.50 1nw5A1 ALA 273 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 1nw5A1 PRO 274 HA 0.09 0.08 0.39 -0.51 4.44 4.48 1nw5A1 PRO 274 HB2 0.02 0.02 0.08 -0.04 2.28 2.35 1nw5A1 PRO 274 HB3 0.03 0.08 0.10 -0.04 2.02 2.18 1nw5A1 PRO 274 HG2 0.03 0.07 0.12 -0.04 2.03 2.20 1nw5A1 PRO 274 HG3 0.04 0.09 0.13 -0.04 2.03 2.25 1nw5A1 PRO 274 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1nw5A1 PRO 274 HD3 0.05 0.30 0.38 -0.04 3.65 4.34 1nw5A1 VAL 275 H 0.02 0.12 -0.27 -0.55 8.24 7.56 1nw5A1 VAL 275 HA -0.13 0.09 0.32 -0.75 4.13 3.65 1nw5A1 VAL 275 HB -0.08 0.03 0.06 -0.04 2.12 2.08 1nw5A1 VAL 275 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 1nw5A1 VAL 275 HG23 -0.50 0.02 0.01 -0.04 0.95 0.44 1nw5A1 PHE 276 H 0.20 0.59 -0.57 -0.55 8.34 8.00 1nw5A1 PHE 276 HA 0.19 0.10 0.34 -0.75 4.62 4.50 1nw5A1 PHE 276 HB2 0.16 -0.12 0.05 -0.04 3.15 3.20 1nw5A1 PHE 276 HB3 0.10 0.13 0.02 -0.04 3.06 3.28 1nw5A1 PHE 276 HD2 0.19 0.19 -0.19 -0.04 7.28 7.43 1nw5A1 PHE 276 HE2 0.20 -0.02 -0.19 -0.04 7.38 7.33 1nw5A1 PHE 276 HZ 0.33 0.05 -0.20 -0.04 7.32 7.46 1nw5A1 LYS 277 H 0.03 0.46 -0.16 -0.55 8.42 8.19 1nw5A1 LYS 277 HA -0.29 0.02 0.32 -0.75 4.32 3.61 1nw5A1 LYS 277 HB2 0.06 -0.03 0.09 -0.04 1.87 1.95 1nw5A1 LYS 277 HB3 -0.01 0.06 0.07 -0.04 1.79 1.86 1nw5A1 LYS 277 HG2 -0.00 0.03 -0.20 -0.04 1.46 1.25 1nw5A1 LYS 277 HG3 0.19 -0.02 0.01 -0.04 1.46 1.59 1nw5A1 LYS 277 HD2 0.07 -0.04 0.00 -0.04 1.69 1.68 1nw5A1 LYS 277 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1nw5A1 LYS 277 HE2 0.06 0.03 -0.04 -0.04 2.99 2.99 1nw5A1 LYS 277 HE3 0.18 -0.01 -0.02 -0.04 2.99 3.10 1nw5A1 GLU 278 H -0.16 0.21 -0.26 -0.55 8.60 7.85 1nw5A1 GLU 278 HA -0.09 0.06 0.42 -0.75 4.29 3.93 1nw5A1 GLU 278 HB2 -0.34 0.16 0.14 -0.04 2.09 2.01 1nw5A1 GLU 278 HB3 -0.12 0.04 -0.01 -0.04 1.99 1.86 1nw5A1 GLU 278 HG2 -0.07 0.03 0.02 -0.04 2.34 2.28 1nw5A1 GLU 278 HG3 -0.10 -0.07 0.03 -0.04 2.34 2.15 1nw5A1 TYR 279 H -0.19 0.34 -0.15 -0.55 8.29 7.74 1nw5A1 TYR 279 HA -0.02 0.08 0.50 -0.75 4.56 4.36 1nw5A1 TYR 279 HB2 0.10 0.11 0.13 -0.04 3.06 3.35 1nw5A1 TYR 279 HB3 0.08 0.06 0.10 -0.04 2.98 3.18 1nw5A1 TYR 279 HD2 0.19 0.15 -0.07 -0.04 7.15 7.38 1nw5A1 TYR 279 HE2 0.11 0.07 -0.11 -0.04 6.85 6.87 1nw5A1 TYR 280 H -0.16 0.59 -0.09 -0.55 8.29 8.08 1nw5A1 TYR 280 HA -0.20 0.03 0.37 -0.75 4.56 4.00 1nw5A1 TYR 280 HB2 -1.02 -0.01 0.00 -0.04 3.06 1.99 1nw5A1 TYR 280 HB3 -0.72 0.08 0.07 -0.04 2.98 2.37 1nw5A1 TYR 280 HD2 -0.36 -0.02 -0.22 -0.04 7.15 6.51 1nw5A1 TYR 280 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.67 1nw5A1 GLN 281 H -0.12 0.51 -0.20 -0.55 8.47 8.12 1nw5A1 GLN 281 HA -0.09 0.01 0.34 -0.75 4.36 3.87 1nw5A1 GLN 281 HB2 -0.08 0.12 0.11 -0.04 2.15 2.26 1nw5A1 GLN 281 HB3 -0.07 -0.03 0.02 -0.04 2.02 1.90 1nw5A1 GLN 281 HG2 -0.07 -0.05 0.01 -0.04 2.40 2.25 1nw5A1 GLN 281 HG3 -0.12 0.29 0.12 -0.04 2.39 2.64 1nw5A1 GLN 281 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1nw5A1 GLN 281 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1nw5A1 LYS 282 H -0.11 0.32 -0.43 -0.55 8.42 7.65 1nw5A1 LYS 282 HA -0.29 0.01 0.47 -0.75 4.32 3.75 1nw5A1 LYS 282 HB2 -0.03 0.12 0.21 -0.04 1.87 2.12 1nw5A1 LYS 282 HB3 -0.09 0.08 0.16 -0.04 1.79 1.89 1nw5A1 LYS 282 HG2 -0.37 0.03 -0.05 -0.04 1.46 1.03 1nw5A1 LYS 282 HG3 -0.17 -0.04 0.06 -0.04 1.46 1.27 1nw5A1 LYS 282 HD2 0.14 -0.12 0.13 -0.04 1.69 1.80 1nw5A1 LYS 282 HD3 0.10 0.03 0.06 -0.04 1.68 1.83 1nw5A1 LYS 282 HE2 0.04 -0.05 0.02 -0.04 2.99 2.95 1nw5A1 LYS 282 HE3 0.11 0.07 -0.00 -0.04 2.99 3.13 1nw5A1 GLN 283 H -0.22 0.66 -0.02 -0.55 8.47 8.34 1nw5A1 GLN 283 HA -0.12 -0.01 0.33 -0.75 4.36 3.82 1nw5A1 GLN 283 HB2 -0.37 0.21 0.16 -0.04 2.15 2.10 1nw5A1 GLN 283 HB3 -0.19 -0.11 -0.07 -0.04 2.02 1.61 1nw5A1 GLN 283 HG2 -0.05 0.29 0.03 -0.04 2.40 2.63 1nw5A1 GLN 283 HG3 -0.11 -0.18 -0.28 -0.04 2.39 1.77 1nw5A1 GLN 283 HE21 0.07 -0.03 -0.07 -0.04 6.97 6.89 1nw5A1 GLN 283 HE22 0.04 0.14 -0.11 -0.04 7.69 7.72 1nw5A1 LEU 284 H -0.29 0.40 -0.39 -0.55 8.37 7.54 1nw5A1 LEU 284 HA -0.17 0.03 0.34 -0.75 4.35 3.79 1nw5A1 LEU 284 HB2 -0.12 0.19 0.09 -0.04 1.64 1.76 1nw5A1 LEU 284 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 1nw5A1 LEU 284 HG -0.28 0.23 -0.02 -0.04 1.64 1.53 1nw5A1 LEU 284 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.86 1nw5A1 LEU 284 HD23 -0.19 -0.02 -0.13 -0.04 0.89 0.51 1nw5A1 THR 285 H -0.31 0.38 -0.19 -0.55 8.28 7.60 1nw5A1 THR 285 HA -0.09 0.01 0.39 -0.75 4.39 3.95 1nw5A1 THR 285 HB -0.11 -0.07 0.10 -0.04 4.32 4.20 1nw5A1 THR 285 HG23 -0.15 0.04 0.10 -0.04 1.22 1.16 1nw5A1 PHE 286 H -0.36 0.38 -0.48 -0.55 8.34 7.32 1nw5A1 PHE 286 HA -0.04 0.03 0.45 -0.75 4.62 4.31 1nw5A1 PHE 286 HB2 -0.08 0.16 0.04 -0.04 3.15 3.23 1nw5A1 PHE 286 HB3 -0.06 -0.11 0.08 -0.04 3.06 2.93 1nw5A1 PHE 286 HD2 -0.05 -0.04 -0.04 -0.04 7.28 7.11 1nw5A1 PHE 286 HE2 -0.03 -0.04 -0.11 -0.04 7.38 7.15 1nw5A1 PHE 286 HZ -0.02 0.10 -0.23 -0.04 7.32 7.13 1nw5A1 LEU 287 H -0.01 0.47 -0.60 -0.55 8.37 7.69 1nw5A1 LEU 287 HA -0.00 0.09 0.44 -0.75 4.35 4.13 1nw5A1 LEU 287 HB2 -0.00 0.20 0.13 -0.04 1.64 1.93 1nw5A1 LEU 287 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.58 1nw5A1 LEU 287 HG -0.10 0.07 -0.03 -0.04 1.64 1.54 1nw5A1 LEU 287 HD13 -0.32 -0.03 -0.05 -0.04 0.93 0.50 1nw5A1 LEU 287 HD23 -0.17 -0.00 -0.07 -0.04 0.89 0.60 1nw5A1 ARG 297 HA 0.08 -0.03 0.23 -0.75 4.34 3.87 1nw5A1 ARG 297 HB2 0.07 -0.03 0.01 -0.04 1.90 1.90 1nw5A1 ARG 297 HB3 0.18 -0.06 0.28 -0.04 1.80 2.15 1nw5A1 ARG 297 HG2 0.16 -0.04 -0.22 -0.04 1.67 1.53 1nw5A1 ARG 297 HG3 0.07 0.05 -0.03 -0.04 1.67 1.72 1nw5A1 ARG 297 HD2 -0.07 0.15 -0.18 -0.04 3.22 3.08 1nw5A1 ARG 297 HD3 -0.00 -0.01 -0.14 -0.04 3.22 3.03 1nw5A1 SER 298 H 0.12 0.24 0.09 -0.55 8.46 8.35 1nw5A1 SER 298 HA 0.03 0.15 1.05 -0.75 4.49 4.97 1nw5A1 SER 298 HB2 0.04 0.01 -0.06 -0.04 3.95 3.89 1nw5A1 SER 298 HB3 0.06 0.08 -0.00 -0.04 3.93 4.03 1nw5A1 TYR 299 H -0.18 0.29 0.21 -0.55 8.29 8.07 1nw5A1 TYR 299 HA 0.10 0.28 0.75 -0.75 4.56 4.94 1nw5A1 TYR 299 HB2 0.27 -0.00 -0.06 -0.04 3.06 3.23 1nw5A1 TYR 299 HB3 0.13 0.12 -0.14 -0.04 2.98 3.04 1nw5A1 TYR 299 HD2 0.04 -0.02 -0.41 -0.04 7.15 6.72 1nw5A1 TYR 299 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 1nw5A1 GLU 300 H 0.25 0.75 0.38 -0.55 8.60 9.43 1nw5A1 GLU 300 HA 0.01 0.11 0.97 -0.75 4.29 4.63 1nw5A1 GLU 300 HB2 0.03 0.02 -0.07 -0.04 2.09 2.03 1nw5A1 GLU 300 HB3 0.08 0.00 0.11 -0.04 1.99 2.14 1nw5A1 GLU 300 HG2 0.06 0.02 -0.25 -0.04 2.34 2.14 1nw5A1 GLU 300 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1nw5A1 ILE 301 H 0.10 0.17 0.18 -0.55 8.25 8.16 1nw5A1 ILE 301 HA 0.31 0.26 0.98 -0.75 4.18 4.98 1nw5A1 ILE 301 HB 0.17 -0.03 0.12 -0.04 1.89 2.10 1nw5A1 ILE 301 HG12 0.27 0.02 -0.15 -0.04 1.49 1.59 1nw5A1 ILE 301 HG13 0.22 -0.01 -0.06 -0.04 1.21 1.32 1nw5A1 ILE 301 HG23 0.34 -0.02 -0.15 -0.04 0.93 1.06 1nw5A1 ILE 301 HD13 0.32 0.03 -0.16 -0.04 0.88 1.03 1nw5A1 VAL 302 H 0.22 0.89 0.40 -0.55 8.24 9.21 1nw5A1 VAL 302 HA 0.06 0.13 0.99 -0.75 4.13 4.55 1nw5A1 VAL 302 HB 0.06 -0.01 0.01 -0.04 2.12 2.14 1nw5A1 VAL 302 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 1nw5A1 VAL 302 HG23 0.06 0.02 -0.29 -0.04 0.95 0.69 1nw5A1 GLU 303 H -0.06 0.15 0.17 -0.55 8.60 8.31 1nw5A1 GLU 303 HA -0.77 0.15 0.85 -0.75 4.29 3.77 1nw5A1 GLU 303 HB2 -0.27 0.01 0.08 -0.04 2.09 1.87 1nw5A1 GLU 303 HB3 -0.20 0.00 0.11 -0.04 1.99 1.86 1nw5A1 GLU 303 HG2 -0.39 -0.05 0.04 -0.04 2.34 1.91 1nw5A1 GLU 303 HG3 -1.16 0.00 0.07 -0.04 2.34 1.20 1nw5A1 GLY 304 H -0.40 0.46 0.31 -0.55 8.43 8.26 1nw5A1 GLY 304 HA2 -0.22 -0.09 0.46 -0.51 4.01 3.64 1nw5A1 GLY 304 HA3 -0.20 0.22 0.79 -0.51 4.01 4.31 1nw5A1 ALA 305 H -0.29 0.14 0.13 -0.55 8.40 7.83 1nw5A1 ALA 305 HA -1.58 0.12 0.28 -0.75 4.34 2.40 1nw5A1 ALA 305 HB3 -0.41 0.03 0.01 -0.04 1.41 0.99 1nw5A1 ALA 306 H -0.28 0.02 -0.33 -0.55 8.40 7.27 1nw5A1 ALA 306 HA -0.18 0.13 0.42 -0.75 4.34 3.95 1nw5A1 ALA 306 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 1nw5A1 ASN 307 H -0.27 0.49 -0.62 -0.55 8.53 7.58 1nw5A1 ASN 307 HA -0.04 0.18 0.82 -0.75 4.76 4.96 1nw5A1 ASN 307 HB2 -0.07 0.18 -0.09 -0.04 2.88 2.86 1nw5A1 ASN 307 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.76 1nw5A1 ASN 307 HD21 -0.08 -0.09 0.01 -0.04 7.03 6.83 1nw5A1 ASN 307 HD22 -0.12 0.37 0.06 -0.04 7.74 8.01 1nw5A1 PHE 308 H -0.17 0.44 -0.27 -0.55 8.34 7.79 1nw5A1 PHE 308 HA 0.00 0.02 0.26 -0.75 4.62 4.14 1nw5A1 PHE 308 HB2 -0.01 0.08 0.04 -0.04 3.15 3.22 1nw5A1 PHE 308 HB3 0.00 0.03 -0.10 -0.04 3.06 2.94 1nw5A1 PHE 308 HD2 -0.00 0.06 -0.09 -0.04 7.28 7.20 1nw5A1 PHE 308 HE2 -0.00 -0.01 -0.14 -0.04 7.38 7.19 1nw5A1 PHE 308 HZ -0.01 -0.12 -0.15 -0.04 7.32 6.99 1nw5A1 GLY 309 H 0.11 0.14 -0.34 -0.55 8.43 7.79 1nw5A1 GLY 309 HA2 0.07 0.08 0.30 -0.51 4.01 3.95 1nw5A1 GLY 309 HA3 0.05 0.06 0.22 -0.51 4.01 3.83 1nw5A1 ALA 310 H 0.05 0.37 -0.36 -0.55 8.40 7.91 1nw5A1 ALA 310 HA 0.02 0.01 0.34 -0.75 4.34 3.96 1nw5A1 ALA 310 HB3 0.03 0.00 0.01 -0.04 1.41 1.42 1nw5A1 ALA 311 H 0.07 0.43 -0.31 -0.55 8.40 8.04 1nw5A1 ALA 311 HA -0.03 0.18 0.70 -0.75 4.34 4.45 1nw5A1 ALA 311 HB3 0.02 -0.05 -0.04 -0.04 1.41 1.30 1nw5A1 LEU 312 H 0.03 0.23 -0.20 -0.55 8.37 7.89 1nw5A1 LEU 312 HA -0.00 0.12 0.62 -0.75 4.35 4.33 1nw5A1 LEU 312 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 1nw5A1 LEU 312 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1nw5A1 LEU 312 HG 0.04 0.09 -0.21 -0.04 1.64 1.52 1nw5A1 LEU 312 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1nw5A1 LEU 312 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.65 1nw5A1 GLN 313 H 0.01 0.27 -0.15 -0.55 8.47 8.06 1nw5A1 GLN 313 HA 0.01 -0.06 0.44 -0.75 4.36 4.00 1nw5A1 GLN 313 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 1nw5A1 GLN 313 HB3 0.01 0.16 0.09 -0.04 2.02 2.24 1nw5A1 GLN 313 HG2 0.01 0.03 -0.25 -0.04 2.40 2.15 1nw5A1 GLN 313 HG3 0.01 -0.09 -0.02 -0.04 2.39 2.24 1nw5A1 GLN 313 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1nw5A1 GLN 313 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1nw5A1 ARG 314 H 0.01 0.03 0.11 -0.55 8.46 8.05 1nw5A1 ARG 314 HA 0.01 0.30 0.29 -0.75 4.34 4.19 1nw5A1 ARG 314 HB2 0.01 -0.09 0.12 -0.04 1.90 1.90 1nw5A1 ARG 314 HB3 0.02 0.02 0.08 -0.04 1.80 1.87 1nw5A1 ARG 314 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 1nw5A1 ARG 314 HG3 0.03 0.11 0.02 -0.04 1.67 1.79 1nw5A1 ARG 314 HD2 0.02 -0.07 0.15 -0.04 3.22 3.27 1nw5A1 ARG 314 HD3 0.02 -0.08 0.06 -0.04 3.22 3.18