============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 6 0.840 3.777 -17.522 15.200 -99.200 -91.000 TYR 10 0.840 8.217 -5.797 6.402 -99.200 -91.000 TYR 17 0.840 -1.396 2.485 23.972 -99.200 -91.000 TRP 34 1.040 5.108 -10.309 16.613 -99.200 -91.000 TRP6 34 1.020 6.285 -12.332 16.990 -99.200 -91.000 TYR 39 0.840 4.211 -9.558 30.579 -99.200 -91.000 HIS 62 0.900 -18.470 -10.385 10.592 -99.200 -91.000 TYR 68 0.840 -6.116 -14.541 19.524 -99.200 -91.000 TYR 69 0.840 -4.805 -16.305 11.969 -99.200 -91.000 TYR 81 0.840 6.631 -11.211 21.077 -99.200 -91.000 TYR 86 0.840 0.403 -8.062 5.733 -99.200 -91.000 TYR 105 0.840 -13.145 14.407 -3.881 -99.200 -91.000 PHE 110 1.000 -12.149 1.985 -0.389 -99.200 -91.000 HIS 126 0.900 -23.988 -2.398 17.298 -99.200 -91.000 HIS 130 0.900 -11.109 -2.157 23.676 -99.200 -91.000 PHE 139 1.000 -5.861 -2.192 10.485 -99.200 -91.000 PHE 151 1.000 -4.136 -5.186 19.873 -99.200 -91.000 HIS 156 0.900 -2.203 2.595 32.728 -99.200 -91.000 PHE 160 1.000 -3.228 13.130 30.751 -99.200 -91.000 PHE 164 1.000 -5.434 17.429 27.983 -99.200 -91.000 TYR 169 0.840 -10.896 15.654 14.049 -99.200 -91.000 TYR 170 0.840 -14.689 9.512 12.685 -99.200 -91.000 TYR 179 0.840 -24.302 -1.585 23.802 -99.200 -91.000 TRP 186 1.040 -22.143 11.179 15.079 -99.200 -91.000 TRP6 186 1.020 -23.605 12.986 14.662 -99.200 -91.000 TYR 193 0.840 -18.997 14.766 5.284 -99.200 -91.000 PHE 202 1.000 -20.732 17.343 12.491 -99.200 -91.000 PHE 205 1.000 -8.141 25.396 12.989 -99.200 -91.000 PHE 219 1.000 -24.038 16.469 7.520 -99.200 -91.000 TYR 224 0.840 -22.712 19.098 -5.324 -99.200 -91.000 TYR 226 0.840 -18.003 10.370 -3.354 -99.200 -91.000 TYR 243 0.840 -35.710 10.003 18.297 -99.200 -91.000 HIS 244 0.900 -35.765 11.491 13.802 -99.200 -91.000 HIS 260 0.900 -20.931 -5.199 -6.566 -99.200 -91.000 HIS 261 0.900 -21.674 -2.547 -3.389 -99.200 -91.000 HIS 262 0.900 -22.991 -8.036 1.354 -99.200 -91.000 HIS 263 0.900 -17.255 -12.632 3.606 -99.200 -91.000 HIS 264 0.900 -17.443 -11.167 -2.801 -99.200 -91.000 HIS 265 0.900 -12.558 -13.157 3.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w5hA1 SER 3 HA 0.11 0.07 0.28 -0.75 4.49 4.20 2w5hA1 ARG 4 H 0.11 0.21 0.13 -0.55 8.46 8.36 2w5hA1 ARG 4 HA 0.11 0.20 1.01 -0.75 4.34 4.91 2w5hA1 ALA 5 H 0.11 0.20 0.15 -0.55 8.40 8.30 2w5hA1 ALA 5 HA 0.25 0.12 0.36 -0.75 4.34 4.33 2w5hA1 ALA 5 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 2w5hA1 GLU 6 H 0.09 0.03 -0.21 -0.55 8.60 7.96 2w5hA1 GLU 6 HA 0.07 0.19 0.47 -0.75 4.29 4.27 2w5hA1 GLU 6 HB2 0.03 0.06 0.10 -0.04 2.09 2.23 2w5hA1 GLU 6 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 2w5hA1 GLU 6 HG2 0.04 -0.13 -0.02 -0.04 2.34 2.20 2w5hA1 GLU 6 HG3 0.01 0.07 -0.25 -0.04 2.34 2.13 2w5hA1 ASP 7 H 0.09 0.30 -0.57 -0.55 8.40 7.67 2w5hA1 ASP 7 HA -0.13 0.08 0.50 -0.75 4.63 4.33 2w5hA1 ASP 7 HB2 -0.27 0.20 0.04 -0.04 2.71 2.63 2w5hA1 ASP 7 HB3 -0.35 -0.09 0.14 -0.04 2.70 2.36 2w5hA1 TYR 8 H 0.14 0.37 -0.47 -0.55 8.29 7.78 2w5hA1 TYR 8 HA -0.12 0.17 0.89 -0.75 4.56 4.75 2w5hA1 TYR 8 HB2 -0.15 0.03 -0.16 -0.04 3.06 2.75 2w5hA1 TYR 8 HB3 -0.38 -0.06 -0.22 -0.04 2.98 2.27 2w5hA1 TYR 8 HD2 -0.02 0.01 -0.25 -0.04 7.15 6.86 2w5hA1 TYR 8 HE2 0.01 0.05 -0.16 -0.04 6.85 6.71 2w5hA1 GLU 9 H -0.10 0.55 0.21 -0.55 8.60 8.71 2w5hA1 GLU 9 HA -0.06 0.17 0.87 -0.75 4.29 4.52 2w5hA1 GLU 9 HB2 -0.05 0.04 -0.07 -0.04 2.09 1.96 2w5hA1 GLU 9 HB3 -0.09 -0.03 0.07 -0.04 1.99 1.90 2w5hA1 GLU 9 HG2 -0.07 0.16 -0.38 -0.04 2.34 2.01 2w5hA1 GLU 9 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 2w5hA1 VAL 10 H -0.11 0.16 0.02 -0.55 8.24 7.76 2w5hA1 VAL 10 HA -0.40 0.06 0.53 -0.75 4.13 3.56 2w5hA1 VAL 10 HB -0.02 0.01 0.06 -0.04 2.12 2.13 2w5hA1 VAL 10 HG13 -0.05 0.01 -0.32 -0.04 0.97 0.58 2w5hA1 VAL 10 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.79 2w5hA1 LEU 11 H -0.30 0.53 0.43 -0.55 8.37 8.48 2w5hA1 LEU 11 HA -0.05 0.09 0.69 -0.75 4.35 4.32 2w5hA1 LEU 11 HB2 -0.40 0.07 0.09 -0.04 1.64 1.36 2w5hA1 LEU 11 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2w5hA1 LEU 11 HG -0.19 0.00 -0.08 -0.04 1.64 1.34 2w5hA1 LEU 11 HD13 -0.18 -0.01 -0.13 -0.04 0.93 0.57 2w5hA1 LEU 11 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 2w5hA1 TYR 12 H -0.37 0.36 0.24 -0.55 8.29 7.98 2w5hA1 TYR 12 HA -0.03 0.05 0.35 -0.75 4.56 4.18 2w5hA1 TYR 12 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.09 2w5hA1 TYR 12 HB3 -0.04 0.28 0.00 -0.04 2.98 3.18 2w5hA1 TYR 12 HD2 -0.05 0.17 -0.42 -0.04 7.15 6.81 2w5hA1 TYR 12 HE2 -0.05 0.02 -0.09 -0.04 6.85 6.69 2w5hA1 THR 13 H 0.17 0.17 0.13 -0.55 8.28 8.19 2w5hA1 THR 13 HA 0.04 0.05 0.70 -0.75 4.39 4.42 2w5hA1 THR 13 HB 0.10 0.03 0.10 -0.04 4.32 4.51 2w5hA1 THR 13 HG23 0.08 0.01 -0.17 -0.04 1.22 1.10 2w5hA1 ILE 14 H 0.03 0.49 0.42 -0.55 8.25 8.65 2w5hA1 ILE 14 HA 0.20 0.13 0.55 -0.75 4.18 4.30 2w5hA1 ILE 14 HB 0.04 -0.01 0.05 -0.04 1.89 1.92 2w5hA1 ILE 14 HG12 0.02 0.05 -0.03 -0.04 1.49 1.49 2w5hA1 ILE 14 HG13 -0.20 -0.10 0.01 -0.04 1.21 0.88 2w5hA1 ILE 14 HG23 0.12 0.00 -0.15 -0.04 0.93 0.86 2w5hA1 ILE 14 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.72 2w5hA1 GLY 15 H 0.07 0.34 0.26 -0.55 8.43 8.55 2w5hA1 GLY 15 HA2 0.07 0.10 0.44 -0.51 4.01 4.11 2w5hA1 GLY 15 HA3 0.07 0.08 0.31 -0.51 4.01 3.95 2w5hA1 THR 16 H 0.05 0.21 0.12 -0.55 8.28 8.10 2w5hA1 THR 16 HA 0.05 -0.04 0.86 -0.75 4.39 4.51 2w5hA1 THR 16 HB 0.03 0.03 0.14 -0.04 4.32 4.48 2w5hA1 THR 16 HG23 0.02 0.06 -0.10 -0.04 1.22 1.16 2w5hA1 GLY 17 H 0.05 0.49 0.32 -0.55 8.43 8.74 2w5hA1 GLY 17 HA2 0.05 0.08 0.54 -0.51 4.01 4.17 2w5hA1 GLY 17 HA3 0.08 0.03 0.34 -0.51 4.01 3.96 2w5hA1 SER 18 H 0.02 0.15 0.13 -0.55 8.46 8.20 2w5hA1 SER 18 HA -0.16 0.12 0.49 -0.75 4.49 4.18 2w5hA1 SER 18 HB2 -0.60 0.00 0.02 -0.04 3.95 3.33 2w5hA1 SER 18 HB3 -0.54 0.04 0.08 -0.04 3.93 3.46 2w5hA1 TYR 19 H 0.12 0.01 -0.36 -0.55 8.29 7.51 2w5hA1 TYR 19 HA 0.02 0.21 0.85 -0.75 4.56 4.88 2w5hA1 TYR 19 HB2 0.08 -0.07 0.07 -0.04 3.06 3.10 2w5hA1 TYR 19 HB3 0.03 0.09 0.19 -0.04 2.98 3.25 2w5hA1 TYR 19 HD2 0.03 -0.03 -0.04 -0.04 7.15 7.07 2w5hA1 TYR 19 HE2 0.03 -0.05 -0.10 -0.04 6.85 6.68 2w5hA1 GLY 20 H 0.04 0.28 -0.30 -0.55 8.43 7.90 2w5hA1 GLY 20 HA2 0.03 -0.05 0.35 -0.51 4.01 3.83 2w5hA1 GLY 20 HA3 0.05 0.63 1.04 -0.51 4.01 5.22 2w5hA1 ARG 21 H 0.05 0.13 0.23 -0.55 8.46 8.32 2w5hA1 ARG 21 HA 0.06 0.01 0.77 -0.75 4.34 4.43 2w5hA1 ARG 21 HB2 0.11 -0.03 0.10 -0.04 1.90 2.04 2w5hA1 ARG 21 HB3 0.11 0.07 -0.02 -0.04 1.80 1.91 2w5hA1 ARG 21 HG2 0.06 0.00 0.02 -0.04 1.67 1.71 2w5hA1 ARG 21 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 2w5hA1 ARG 21 HD2 0.08 -0.00 -0.03 -0.04 3.22 3.22 2w5hA1 ARG 21 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 2w5hA1 CYS 22 H 0.07 0.74 0.53 -0.55 8.50 9.29 2w5hA1 CYS 22 HA 0.10 0.29 1.08 -0.75 4.58 5.30 2w5hA1 CYS 22 HB2 0.01 -0.00 0.12 -0.04 2.97 3.06 2w5hA1 CYS 22 HB3 0.05 0.04 0.29 -0.04 2.97 3.30 2w5hA1 GLN 23 H 0.16 0.60 0.35 -0.55 8.47 9.03 2w5hA1 GLN 23 HA -0.07 0.05 1.24 -0.75 4.36 4.82 2w5hA1 GLN 23 HB2 0.08 -0.02 -0.06 -0.04 2.15 2.11 2w5hA1 GLN 23 HB3 -0.14 0.08 -0.13 -0.04 2.02 1.79 2w5hA1 GLN 23 HG2 0.10 -0.02 -0.18 -0.04 2.40 2.26 2w5hA1 GLN 23 HG3 0.23 -0.08 -0.58 -0.04 2.39 1.92 2w5hA1 GLN 23 HE21 0.19 0.02 -0.11 -0.04 6.97 7.03 2w5hA1 GLN 23 HE22 0.12 -0.02 -0.14 -0.04 7.69 7.61 2w5hA1 LYS 24 H -0.42 0.63 0.38 -0.55 8.42 8.46 2w5hA1 LYS 24 HA -0.44 0.21 0.91 -0.75 4.32 4.24 2w5hA1 LYS 24 HB2 -0.67 -0.01 0.13 -0.04 1.87 1.27 2w5hA1 LYS 24 HB3 -1.03 -0.07 0.23 -0.04 1.79 0.88 2w5hA1 LYS 24 HG2 -0.58 -0.04 -0.07 -0.04 1.46 0.73 2w5hA1 LYS 24 HG3 -0.74 0.14 0.11 -0.04 1.46 0.93 2w5hA1 LYS 24 HD2 -1.40 -0.02 -0.04 -0.04 1.69 0.19 2w5hA1 LYS 24 HD3 -0.61 -0.00 -0.02 -0.04 1.68 1.02 2w5hA1 LYS 24 HE2 -0.24 -0.01 -0.04 -0.04 2.99 2.66 2w5hA1 LYS 24 HE3 -0.49 -0.00 -0.03 -0.04 2.99 2.43 2w5hA1 ILE 25 H -0.45 0.89 0.39 -0.55 8.25 8.53 2w5hA1 ILE 25 HA -0.45 0.13 1.07 -0.75 4.18 4.18 2w5hA1 ILE 25 HB -0.68 -0.02 -0.26 -0.04 1.89 0.90 2w5hA1 ILE 25 HG12 -0.57 0.03 -0.45 -0.04 1.49 0.46 2w5hA1 ILE 25 HG13 -0.40 -0.02 -0.40 -0.04 1.21 0.35 2w5hA1 ILE 25 HG23 -1.62 -0.02 -0.46 -0.04 0.93 -1.21 2w5hA1 ILE 25 HD13 -0.96 0.01 -0.38 -0.04 0.88 -0.49 2w5hA1 ARG 26 H -0.24 0.59 0.23 -0.55 8.46 8.50 2w5hA1 ARG 26 HA -0.14 0.28 0.89 -0.75 4.34 4.61 2w5hA1 ARG 26 HB2 -0.14 0.01 -0.11 -0.04 1.90 1.62 2w5hA1 ARG 26 HB3 -0.12 -0.00 0.07 -0.04 1.80 1.71 2w5hA1 ARG 26 HG2 -0.09 0.03 -0.53 -0.04 1.67 1.04 2w5hA1 ARG 26 HG3 -0.09 0.14 -0.23 -0.04 1.67 1.45 2w5hA1 ARG 26 HD2 -0.06 0.04 -0.06 -0.04 3.22 3.09 2w5hA1 ARG 26 HD3 -0.07 -0.03 -0.09 -0.04 3.22 2.99 2w5hA1 ARG 27 H -0.07 0.61 0.08 -0.55 8.46 8.53 2w5hA1 ARG 27 HA -0.25 0.18 0.71 -0.75 4.34 4.22 2w5hA1 ARG 27 HB2 0.00 0.07 0.05 -0.04 1.90 1.98 2w5hA1 ARG 27 HB3 -0.09 -0.08 0.18 -0.04 1.80 1.78 2w5hA1 ARG 27 HG2 -0.21 -0.22 -0.18 -0.04 1.67 1.02 2w5hA1 ARG 27 HG3 -0.44 0.12 0.03 -0.04 1.67 1.34 2w5hA1 ARG 27 HD2 -0.07 -0.11 0.00 -0.04 3.22 3.00 2w5hA1 ARG 27 HD3 -0.08 0.01 -0.01 -0.04 3.22 3.09 2w5hA1 LYS 28 H -0.25 0.74 0.32 -0.55 8.42 8.68 2w5hA1 LYS 28 HA -0.09 0.07 0.14 -0.75 4.32 3.69 2w5hA1 LYS 28 HB2 -0.12 -0.00 0.11 -0.04 1.87 1.82 2w5hA1 LYS 28 HB3 -0.07 -0.00 -0.02 -0.04 1.79 1.65 2w5hA1 LYS 28 HG2 -0.07 -0.03 -0.12 -0.04 1.46 1.20 2w5hA1 LYS 28 HG3 -0.11 0.03 -0.32 -0.04 1.46 1.02 2w5hA1 LYS 28 HD2 -0.06 0.23 0.03 -0.04 1.69 1.86 2w5hA1 LYS 28 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.48 2w5hA1 LYS 28 HE2 -0.04 -0.07 -0.10 -0.04 2.99 2.74 2w5hA1 LYS 28 HE3 -0.03 0.08 -0.23 -0.04 2.99 2.77 2w5hA1 SER 29 H -0.14 0.10 -0.06 -0.55 8.46 7.82 2w5hA1 SER 29 HA -0.06 0.08 0.33 -0.75 4.49 4.09 2w5hA1 SER 29 HB2 -0.05 0.04 0.03 -0.04 3.95 3.93 2w5hA1 SER 29 HB3 -0.08 0.00 0.11 -0.04 3.93 3.93 2w5hA1 ASP 30 H -0.07 -0.02 -0.18 -0.55 8.40 7.58 2w5hA1 ASP 30 HA -0.03 0.29 0.96 -0.75 4.63 5.09 2w5hA1 ASP 30 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 2w5hA1 ASP 30 HB3 -0.02 0.04 -0.09 -0.04 2.70 2.59 2w5hA1 GLY 31 H -0.07 0.45 0.00 -0.55 8.43 8.27 2w5hA1 GLY 31 HA2 -0.07 0.06 0.20 -0.51 4.01 3.70 2w5hA1 GLY 31 HA3 -0.05 0.08 0.46 -0.51 4.01 4.00 2w5hA1 LYS 32 H -0.06 -0.03 -0.17 -0.55 8.42 7.60 2w5hA1 LYS 32 HA -0.05 0.08 0.41 -0.75 4.32 4.01 2w5hA1 LYS 32 HB2 -0.06 -0.08 0.07 -0.04 1.87 1.77 2w5hA1 LYS 32 HB3 -0.10 -0.03 0.01 -0.04 1.79 1.63 2w5hA1 LYS 32 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 2w5hA1 LYS 32 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.37 2w5hA1 LYS 32 HD2 -0.21 -0.03 -0.12 -0.04 1.69 1.28 2w5hA1 LYS 32 HD3 -0.07 0.10 -0.02 -0.04 1.68 1.65 2w5hA1 LYS 32 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 2w5hA1 LYS 32 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 2w5hA1 ILE 33 H -0.06 0.14 0.28 -0.55 8.25 8.06 2w5hA1 ILE 33 HA -0.16 0.18 0.83 -0.75 4.18 4.28 2w5hA1 ILE 33 HB -0.03 -0.06 0.19 -0.04 1.89 1.95 2w5hA1 ILE 33 HG12 -0.06 0.08 0.16 -0.04 1.49 1.63 2w5hA1 ILE 33 HG13 -0.08 -0.03 0.06 -0.04 1.21 1.12 2w5hA1 ILE 33 HG23 -0.33 -0.00 -0.03 -0.04 0.93 0.52 2w5hA1 ILE 33 HD13 -0.14 -0.01 -0.06 -0.04 0.88 0.63 2w5hA1 LEU 34 H -0.25 0.79 0.48 -0.55 8.37 8.84 2w5hA1 LEU 34 HA -0.12 0.03 0.80 -0.75 4.35 4.31 2w5hA1 LEU 34 HB2 -0.22 -0.05 -0.10 -0.04 1.64 1.24 2w5hA1 LEU 34 HB3 -0.23 0.10 0.13 -0.04 1.64 1.59 2w5hA1 LEU 34 HG -0.26 0.04 -0.73 -0.04 1.64 0.65 2w5hA1 LEU 34 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.59 2w5hA1 LEU 34 HD23 -0.88 -0.03 -0.15 -0.04 0.89 -0.21 2w5hA1 VAL 35 H -0.11 0.79 0.30 -0.55 8.24 8.66 2w5hA1 VAL 35 HA -0.29 0.25 1.01 -0.75 4.13 4.35 2w5hA1 VAL 35 HB -0.07 -0.01 0.11 -0.04 2.12 2.11 2w5hA1 VAL 35 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.74 2w5hA1 VAL 35 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 2w5hA1 TRP 36 H -0.08 0.44 0.34 -0.55 7.97 8.13 2w5hA1 TRP 36 HA -0.09 0.39 0.57 -0.75 4.62 4.73 2w5hA1 TRP 36 HB2 -0.01 -0.07 -0.23 -0.04 3.23 2.88 2w5hA1 TRP 36 HB3 -0.20 0.02 -0.18 -0.04 3.23 2.83 2w5hA1 TRP 36 HD1 -0.01 -0.08 -0.17 -0.04 7.22 6.92 2w5hA1 TRP 36 HE1 -0.01 -0.02 -0.18 -0.04 10.20 9.94 2w5hA1 TRP 36 HE3 -0.51 0.03 -0.26 -0.04 7.59 6.81 2w5hA1 TRP 36 HZ2 -0.27 -0.01 -0.15 -0.04 7.44 6.97 2w5hA1 TRP 36 HZ3 -0.34 0.05 -0.14 -0.04 7.13 6.65 2w5hA1 TRP 36 HH2 -0.34 0.08 -0.12 -0.04 7.19 6.77 2w5hA1 LYS 37 H 0.15 0.45 0.31 -0.55 8.42 8.77 2w5hA1 LYS 37 HA 0.07 0.23 1.07 -0.75 4.32 4.93 2w5hA1 LYS 37 HB2 -0.08 -0.04 0.16 -0.04 1.87 1.87 2w5hA1 LYS 37 HB3 -0.13 0.07 -0.03 -0.04 1.79 1.66 2w5hA1 GLU 38 H 0.06 0.78 0.26 -0.55 8.60 9.14 2w5hA1 GLU 38 HA -0.28 0.12 0.70 -0.75 4.29 4.08 2w5hA1 GLU 38 HB2 0.07 0.03 0.06 -0.04 2.09 2.21 2w5hA1 GLU 38 HB3 0.01 -0.22 0.26 -0.04 1.99 2.00 2w5hA1 GLU 38 HG2 -0.20 0.01 -0.17 -0.04 2.34 1.94 2w5hA1 GLU 38 HG3 -0.29 -0.00 -0.10 -0.04 2.34 1.90 2w5hA1 LEU 39 H -0.22 0.67 0.33 -0.55 8.37 8.61 2w5hA1 LEU 39 HA 0.01 0.26 1.04 -0.75 4.35 4.91 2w5hA1 LEU 39 HB2 0.02 -0.08 0.18 -0.04 1.64 1.72 2w5hA1 LEU 39 HB3 0.05 0.04 -0.01 -0.04 1.64 1.68 2w5hA1 LEU 39 HG 0.06 0.12 -0.27 -0.04 1.64 1.50 2w5hA1 LEU 39 HD13 0.20 -0.02 -0.11 -0.04 0.93 0.96 2w5hA1 LEU 39 HD23 0.16 0.06 -0.28 -0.04 0.89 0.80 2w5hA1 ASP 40 H -0.03 0.25 0.14 -0.55 8.40 8.21 2w5hA1 ASP 40 HA -0.17 0.27 0.86 -0.75 4.63 4.84 2w5hA1 ASP 40 HB2 -0.09 -0.01 0.09 -0.04 2.71 2.66 2w5hA1 ASP 40 HB3 -0.05 -0.00 0.25 -0.04 2.70 2.85 2w5hA1 TYR 41 H -0.15 0.41 0.29 -0.55 8.29 8.29 2w5hA1 TYR 41 HA -0.03 0.12 0.55 -0.75 4.56 4.44 2w5hA1 TYR 41 HB2 -0.03 -0.05 0.13 -0.04 3.06 3.07 2w5hA1 TYR 41 HB3 -0.04 0.03 0.02 -0.04 2.98 2.94 2w5hA1 TYR 41 HD2 -0.06 0.02 -0.06 -0.04 7.15 7.01 2w5hA1 TYR 41 HE2 -0.06 -0.02 -0.37 -0.04 6.85 6.36 2w5hA1 GLY 42 H -0.22 0.16 -0.50 -0.55 8.43 7.32 2w5hA1 GLY 42 HA2 -0.21 0.05 0.29 -0.51 4.01 3.63 2w5hA1 GLY 42 HA3 -0.15 0.05 0.27 -0.51 4.01 3.67 2w5hA1 SER 43 H -0.02 0.12 -0.30 -0.55 8.46 7.72 2w5hA1 SER 43 HA 0.01 0.22 0.83 -0.75 4.49 4.79 2w5hA1 SER 43 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 2w5hA1 SER 43 HB3 0.02 -0.02 0.16 -0.04 3.93 4.05 2w5hA1 MET 44 H 0.06 0.45 -0.26 -0.55 8.47 8.17 2w5hA1 MET 44 HA 0.08 0.08 0.66 -0.75 4.52 4.58 2w5hA1 MET 44 HB2 0.11 0.12 0.05 -0.04 2.15 2.39 2w5hA1 MET 44 HB3 0.07 -0.11 0.03 -0.04 2.03 1.98 2w5hA1 MET 44 HG2 0.04 0.03 -0.08 -0.04 2.63 2.58 2w5hA1 MET 44 HG3 0.08 -0.07 0.00 -0.04 2.56 2.54 2w5hA1 MET 44 HE3 0.05 0.02 -0.13 -0.04 2.10 2.00 2w5hA1 THR 45 H 0.06 0.06 0.21 -0.55 8.28 8.06 2w5hA1 THR 45 HA 0.03 0.27 0.73 -0.75 4.39 4.67 2w5hA1 THR 45 HB 0.01 -0.02 0.19 -0.04 4.32 4.46 2w5hA1 THR 45 HG23 0.03 0.06 0.07 -0.04 1.22 1.34 2w5hA1 GLU 46 H 0.01 0.23 0.17 -0.55 8.60 8.48 2w5hA1 GLU 46 HA 0.00 0.13 0.39 -0.75 4.29 4.06 2w5hA1 ALA 47 H 0.01 0.01 -0.36 -0.55 8.40 7.51 2w5hA1 ALA 47 HA -0.01 0.17 0.54 -0.75 4.34 4.29 2w5hA1 ALA 47 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 2w5hA1 GLU 48 H 0.02 0.05 -0.06 -0.55 8.60 8.06 2w5hA1 GLU 48 HA 0.02 0.10 0.46 -0.75 4.29 4.12 2w5hA1 GLU 48 HB2 0.05 0.04 0.14 -0.04 2.09 2.28 2w5hA1 GLU 48 HB3 0.07 0.10 0.07 -0.04 1.99 2.19 2w5hA1 GLU 48 HG2 0.05 0.07 0.07 -0.04 2.34 2.48 2w5hA1 GLU 48 HG3 0.04 -0.14 0.15 -0.04 2.34 2.35 2w5hA1 LYS 49 H 0.00 0.48 -0.28 -0.55 8.42 8.07 2w5hA1 LYS 49 HA -0.04 0.08 0.39 -0.75 4.32 3.99 2w5hA1 LYS 49 HB2 -0.04 0.07 -0.03 -0.04 1.87 1.84 2w5hA1 LYS 49 HB3 -0.11 -0.02 0.02 -0.04 1.79 1.64 2w5hA1 LYS 49 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 2w5hA1 LYS 49 HG3 0.03 0.26 -0.13 -0.04 1.46 1.58 2w5hA1 LYS 49 HD2 -0.11 -0.05 -0.07 -0.04 1.69 1.41 2w5hA1 LYS 49 HD3 0.17 0.14 -0.09 -0.04 1.68 1.86 2w5hA1 LYS 49 HE2 0.03 -0.03 -0.46 -0.04 2.99 2.49 2w5hA1 LYS 49 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2w5hA1 GLN 50 H -0.02 0.26 -0.48 -0.55 8.47 7.68 2w5hA1 GLN 50 HA -0.04 0.09 0.66 -0.75 4.36 4.32 2w5hA1 GLN 50 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 2w5hA1 GLN 50 HB3 -0.02 0.09 0.19 -0.04 2.02 2.24 2w5hA1 GLN 50 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 2w5hA1 GLN 50 HG3 -0.03 -0.01 -0.13 -0.04 2.39 2.18 2w5hA1 GLN 50 HE21 -0.03 0.02 0.03 -0.04 6.97 6.95 2w5hA1 GLN 50 HE22 -0.03 -0.05 0.06 -0.04 7.69 7.62 2w5hA1 MET 51 H -0.02 0.51 0.04 -0.55 8.47 8.45 2w5hA1 MET 51 HA -0.03 0.05 0.54 -0.75 4.52 4.33 2w5hA1 MET 51 HB2 -0.02 0.00 0.13 -0.04 2.15 2.22 2w5hA1 MET 51 HB3 -0.01 0.08 0.15 -0.04 2.03 2.21 2w5hA1 MET 51 HG2 -0.02 0.02 -0.11 -0.04 2.63 2.48 2w5hA1 MET 51 HG3 -0.03 -0.01 0.07 -0.04 2.56 2.55 2w5hA1 MET 51 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.04 2w5hA1 LEU 52 H -0.03 0.32 -0.37 -0.55 8.37 7.73 2w5hA1 LEU 52 HA -0.05 0.08 0.50 -0.75 4.35 4.13 2w5hA1 LEU 52 HB2 -0.03 0.09 0.06 -0.04 1.64 1.71 2w5hA1 LEU 52 HB3 -0.05 0.01 0.11 -0.04 1.64 1.66 2w5hA1 LEU 52 HG -0.07 -0.03 -0.24 -0.04 1.64 1.26 2w5hA1 LEU 52 HD13 -0.07 -0.00 -0.05 -0.04 0.93 0.77 2w5hA1 LEU 52 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2w5hA1 VAL 53 H -0.06 0.33 -0.32 -0.55 8.24 7.64 2w5hA1 VAL 53 HA -0.06 0.03 0.57 -0.75 4.13 3.91 2w5hA1 VAL 53 HB -0.05 0.15 0.24 -0.04 2.12 2.42 2w5hA1 VAL 53 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.70 2w5hA1 VAL 53 HG23 -0.07 0.06 0.09 -0.04 0.95 0.99 2w5hA1 SER 54 H -0.05 0.55 -0.09 -0.55 8.46 8.33 2w5hA1 SER 54 HA -0.05 0.02 0.36 -0.75 4.49 4.07 2w5hA1 SER 54 HB2 -0.05 0.15 0.10 -0.04 3.95 4.11 2w5hA1 SER 54 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.88 2w5hA1 GLU 55 H -0.06 0.26 -0.61 -0.55 8.60 7.65 2w5hA1 GLU 55 HA -0.07 0.10 0.53 -0.75 4.29 4.09 2w5hA1 GLU 55 HB2 -0.07 0.11 0.10 -0.04 2.09 2.18 2w5hA1 GLU 55 HB3 -0.05 -0.07 -0.00 -0.04 1.99 1.83 2w5hA1 GLU 55 HG2 -0.07 -0.04 -0.06 -0.04 2.34 2.14 2w5hA1 GLU 55 HG3 -0.04 0.29 0.08 -0.04 2.34 2.63 2w5hA1 VAL 56 H -0.09 0.44 -0.02 -0.55 8.24 8.02 2w5hA1 VAL 56 HA -0.16 0.01 0.49 -0.75 4.13 3.72 2w5hA1 VAL 56 HB -0.09 0.10 0.12 -0.04 2.12 2.22 2w5hA1 VAL 56 HG13 -0.11 -0.02 -0.04 -0.04 0.97 0.76 2w5hA1 VAL 56 HG23 -0.06 0.12 0.09 -0.04 0.95 1.06 2w5hA1 ASN 57 H -0.10 0.44 -0.41 -0.55 8.53 7.91 2w5hA1 ASN 57 HA -0.13 0.05 0.45 -0.75 4.76 4.38 2w5hA1 ASN 57 HB2 -0.06 0.14 0.07 -0.04 2.88 2.99 2w5hA1 ASN 57 HB3 -0.06 -0.01 -0.04 -0.04 2.79 2.64 2w5hA1 ASN 57 HD21 -0.04 -0.08 -0.10 -0.04 7.03 6.78 2w5hA1 ASN 57 HD22 -0.04 -0.01 -0.12 -0.04 7.74 7.53 2w5hA1 LEU 58 H -0.08 0.35 -0.07 -0.55 8.37 8.01 2w5hA1 LEU 58 HA -0.06 0.06 0.50 -0.75 4.35 4.10 2w5hA1 LEU 59 H -0.11 0.69 -0.11 -0.55 8.37 8.30 2w5hA1 LEU 59 HA -0.04 0.02 0.47 -0.75 4.35 4.06 2w5hA1 LEU 59 HB2 -0.07 -0.05 0.11 -0.04 1.64 1.59 2w5hA1 LEU 59 HB3 -0.19 0.08 0.21 -0.04 1.64 1.70 2w5hA1 LEU 59 HG -0.23 0.04 -0.32 -0.04 1.64 1.09 2w5hA1 LEU 59 HD13 0.13 -0.01 0.00 -0.04 0.93 1.01 2w5hA1 LEU 59 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.85 2w5hA1 ARG 60 H -0.29 0.48 -0.28 -0.55 8.46 7.82 2w5hA1 ARG 60 HA -0.26 -0.06 0.33 -0.75 4.34 3.59 2w5hA1 GLU 61 H -0.07 0.27 -0.87 -0.55 8.60 7.39 2w5hA1 GLU 61 HA -0.01 0.04 0.35 -0.75 4.29 3.91 2w5hA1 GLU 61 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 2w5hA1 GLU 61 HB3 -0.02 0.09 0.06 -0.04 1.99 2.08 2w5hA1 GLU 61 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.26 2w5hA1 GLU 61 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.35 2w5hA1 LEU 62 H -0.00 0.38 -0.12 -0.55 8.37 8.09 2w5hA1 LEU 62 HA 0.02 0.02 0.72 -0.75 4.35 4.37 2w5hA1 LEU 62 HB2 0.04 0.07 0.16 -0.04 1.64 1.87 2w5hA1 LEU 62 HB3 0.04 -0.11 -0.02 -0.04 1.64 1.51 2w5hA1 LEU 62 HG 0.00 0.15 0.07 -0.04 1.64 1.82 2w5hA1 LEU 62 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 2w5hA1 LEU 62 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2w5hA1 LYS 63 H 0.04 0.22 0.11 -0.55 8.42 8.23 2w5hA1 LYS 63 HA 0.01 0.13 0.71 -0.75 4.32 4.42 2w5hA1 LYS 63 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 2w5hA1 LYS 63 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.70 2w5hA1 LYS 63 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 2w5hA1 LYS 63 HG3 0.01 0.12 -0.37 -0.04 1.46 1.18 2w5hA1 LYS 63 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 2w5hA1 LYS 63 HD3 -0.04 -0.07 -0.00 -0.04 1.68 1.53 2w5hA1 LYS 63 HE2 -0.01 0.07 -0.00 -0.04 2.99 3.01 2w5hA1 LYS 63 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 2w5hA1 HIS 64 H 0.06 0.35 0.01 -0.55 8.41 8.28 2w5hA1 HIS 64 HA -0.06 0.21 0.76 -0.75 4.63 4.78 2w5hA1 HIS 64 HB2 -0.02 0.08 -0.25 -0.04 3.26 3.03 2w5hA1 HIS 64 HB3 -0.01 -0.04 -0.03 -0.04 3.20 3.08 2w5hA1 HIS 64 HD2 -0.00 0.05 0.04 -0.04 6.97 7.01 2w5hA1 HIS 64 HE1 0.01 0.02 -0.12 -0.04 7.75 7.62 2w5hA1 PRO 65 HA -0.27 0.08 0.41 -0.51 4.44 4.16 2w5hA1 PRO 65 HB2 -0.67 0.01 -0.05 -0.04 2.28 1.53 2w5hA1 PRO 65 HB3 -0.81 0.02 0.08 -0.04 2.02 1.27 2w5hA1 PRO 65 HG2 -0.65 0.02 0.06 -0.04 2.03 1.42 2w5hA1 PRO 65 HG3 -0.74 0.07 0.06 -0.04 2.03 1.38 2w5hA1 PRO 65 HD2 -0.94 0.15 0.25 -0.04 3.68 3.09 2w5hA1 PRO 65 HD3 -0.41 0.16 0.11 -0.04 3.65 3.47 2w5hA1 ASN 66 H 0.61 0.05 -0.47 -0.55 8.53 8.18 2w5hA1 ASN 66 HA 0.14 0.31 0.88 -0.75 4.76 5.35 2w5hA1 ASN 66 HB2 0.27 -0.06 0.04 -0.04 2.88 3.09 2w5hA1 ASN 66 HB3 0.10 0.07 0.23 -0.04 2.79 3.15 2w5hA1 ASN 66 HD21 0.17 -0.13 0.01 -0.04 7.03 7.04 2w5hA1 ASN 66 HD22 0.13 0.42 0.10 -0.04 7.74 8.35 2w5hA1 ILE 67 H 0.15 0.56 -0.27 -0.55 8.25 8.14 2w5hA1 ILE 67 HA 0.08 0.11 0.89 -0.75 4.18 4.50 2w5hA1 ILE 67 HB 0.09 -0.06 0.04 -0.04 1.89 1.92 2w5hA1 ILE 67 HG12 -0.01 0.04 0.07 -0.04 1.49 1.55 2w5hA1 ILE 67 HG13 -0.07 -0.08 -0.36 -0.04 1.21 0.66 2w5hA1 ILE 67 HG23 0.07 0.05 -0.13 -0.04 0.93 0.88 2w5hA1 ILE 67 HD13 -0.08 0.02 -0.04 -0.04 0.88 0.73 2w5hA1 VAL 68 H 0.11 0.66 0.11 -0.55 8.24 8.57 2w5hA1 VAL 68 HA 0.08 -0.06 0.25 -0.75 4.13 3.64 2w5hA1 VAL 68 HB 0.09 0.02 0.07 -0.04 2.12 2.26 2w5hA1 VAL 68 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2w5hA1 VAL 68 HG23 0.07 0.04 -0.32 -0.04 0.95 0.69 2w5hA1 ARG 69 H 0.09 -0.00 0.19 -0.55 8.46 8.18 2w5hA1 ARG 69 HA 0.05 0.00 0.50 -0.75 4.34 4.14 2w5hA1 ARG 69 HB2 0.06 0.00 0.18 -0.04 1.90 2.10 2w5hA1 ARG 69 HB3 -0.12 0.00 -0.03 -0.04 1.80 1.61 2w5hA1 ARG 69 HG2 -0.04 0.08 0.07 -0.04 1.67 1.74 2w5hA1 ARG 69 HG3 -0.08 -0.07 0.02 -0.04 1.67 1.50 2w5hA1 ARG 69 HD2 -0.34 0.00 0.02 -0.04 3.22 2.87 2w5hA1 ARG 69 HD3 -0.14 0.04 0.07 -0.04 3.22 3.14 2w5hA1 TYR 70 H 0.15 0.34 0.24 -0.55 8.29 8.47 2w5hA1 TYR 70 HA 0.12 0.05 0.75 -0.75 4.56 4.72 2w5hA1 TYR 70 HB2 0.08 -0.01 0.01 -0.04 3.06 3.09 2w5hA1 TYR 70 HB3 0.01 0.18 0.09 -0.04 2.98 3.22 2w5hA1 TYR 70 HD2 0.06 0.05 -0.07 -0.04 7.15 7.15 2w5hA1 TYR 70 HE2 0.07 0.02 -0.14 -0.04 6.85 6.76 2w5hA1 TYR 71 H -0.42 0.54 0.32 -0.55 8.29 8.18 2w5hA1 TYR 71 HA -0.25 0.26 1.03 -0.75 4.56 4.84 2w5hA1 TYR 71 HB2 -0.14 -0.04 -0.26 -0.04 3.06 2.57 2w5hA1 TYR 71 HB3 -0.09 -0.03 -0.16 -0.04 2.98 2.66 2w5hA1 TYR 71 HD2 -0.03 -0.02 -0.22 -0.04 7.15 6.84 2w5hA1 TYR 71 HE2 0.00 -0.06 -0.05 -0.04 6.85 6.70 2w5hA1 ASP 72 H -0.72 0.27 0.29 -0.55 8.40 7.70 2w5hA1 ASP 72 HA -0.05 0.13 0.71 -0.75 4.63 4.66 2w5hA1 ASP 72 HB2 0.10 0.10 -0.54 -0.04 2.71 2.32 2w5hA1 ASP 72 HB3 0.06 -0.13 -0.17 -0.04 2.70 2.42 2w5hA1 ARG 73 H 0.17 0.24 0.22 -0.55 8.46 8.53 2w5hA1 ARG 73 HA 0.19 0.24 1.01 -0.75 4.34 5.02 2w5hA1 ARG 73 HB2 0.14 -0.00 0.10 -0.04 1.90 2.10 2w5hA1 ARG 73 HB3 0.10 -0.02 -0.01 -0.04 1.80 1.84 2w5hA1 ARG 73 HG2 0.16 0.02 0.03 -0.04 1.67 1.84 2w5hA1 ARG 73 HG3 0.39 -0.02 -0.13 -0.04 1.67 1.87 2w5hA1 ARG 73 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.16 2w5hA1 ARG 73 HD3 0.02 0.02 -0.07 -0.04 3.22 3.16 2w5hA1 ILE 74 H 0.10 0.53 0.28 -0.55 8.25 8.61 2w5hA1 ILE 74 HA 0.11 0.25 0.62 -0.75 4.18 4.40 2w5hA1 ILE 74 HB 0.12 -0.09 -0.04 -0.04 1.89 1.84 2w5hA1 ILE 74 HG12 0.18 0.14 -0.38 -0.04 1.49 1.40 2w5hA1 ILE 74 HG13 0.14 -0.04 -0.77 -0.04 1.21 0.49 2w5hA1 ILE 74 HG23 0.13 -0.01 -0.29 -0.04 0.93 0.71 2w5hA1 ILE 74 HD13 0.23 -0.04 -0.41 -0.04 0.88 0.62 2w5hA1 ILE 75 H 0.08 0.29 0.17 -0.55 8.25 8.24 2w5hA1 ILE 75 HA 0.04 0.27 1.14 -0.75 4.18 4.88 2w5hA1 ILE 75 HB -0.01 0.04 0.01 -0.04 1.89 1.90 2w5hA1 ILE 75 HG12 0.10 -0.18 -0.42 -0.04 1.49 0.95 2w5hA1 ILE 75 HG13 0.16 0.05 -0.15 -0.04 1.21 1.23 2w5hA1 ILE 75 HG23 0.04 0.00 0.10 -0.04 0.93 1.03 2w5hA1 ILE 75 HD13 0.04 0.01 -0.06 -0.04 0.88 0.83 2w5hA1 ASP 76 H 0.03 0.89 0.21 -0.55 8.40 8.98 2w5hA1 ASP 76 HA 0.08 0.17 0.90 -0.75 4.63 5.02 2w5hA1 ASP 76 HB2 0.18 0.05 0.06 -0.04 2.71 2.96 2w5hA1 ASP 76 HB3 0.05 0.11 0.20 -0.04 2.70 3.02 2w5hA1 ARG 77 H 0.06 0.29 -0.02 -0.55 8.46 8.24 2w5hA1 ARG 77 HA 0.09 0.07 0.35 -0.75 4.34 4.09 2w5hA1 ARG 77 HB2 0.10 0.04 0.06 -0.04 1.90 2.06 2w5hA1 ARG 77 HB3 0.05 0.02 0.09 -0.04 1.80 1.91 2w5hA1 ARG 77 HG2 0.03 0.02 -0.12 -0.04 1.67 1.56 2w5hA1 ARG 77 HG3 0.04 0.01 0.09 -0.04 1.67 1.76 2w5hA1 ARG 77 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 2w5hA1 ARG 77 HD3 0.08 0.02 0.01 -0.04 3.22 3.29 2w5hA1 THR 78 H 0.02 0.04 -0.34 -0.55 8.28 7.45 2w5hA1 THR 78 HA -0.00 0.14 0.37 -0.75 4.39 4.14 2w5hA1 THR 78 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 2w5hA1 THR 78 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2w5hA1 ASN 79 H -0.03 0.11 -0.14 -0.55 8.53 7.93 2w5hA1 ASN 79 HA -0.06 0.25 0.82 -0.75 4.76 5.02 2w5hA1 THR 80 H -0.12 0.12 -0.53 -0.55 8.28 7.21 2w5hA1 THR 80 HA -0.39 -0.01 0.25 -0.75 4.39 3.48 2w5hA1 THR 80 HB -0.93 -0.06 0.07 -0.04 4.32 3.36 2w5hA1 THR 80 HG23 -0.18 0.03 -0.14 -0.04 1.22 0.89 2w5hA1 THR 81 H -0.15 0.42 -0.06 -0.55 8.28 7.94 2w5hA1 THR 81 HA -0.24 0.27 0.98 -0.75 4.39 4.65 2w5hA1 THR 81 HB -0.35 -0.10 0.01 -0.04 4.32 3.84 2w5hA1 THR 81 HG23 -0.97 -0.02 -0.33 -0.04 1.22 -0.14 2w5hA1 LEU 82 H -0.04 0.90 0.40 -0.55 8.37 9.07 2w5hA1 LEU 82 HA -0.09 0.20 1.08 -0.75 4.35 4.79 2w5hA1 LEU 82 HB2 -0.03 -0.05 0.08 -0.04 1.64 1.60 2w5hA1 LEU 82 HB3 0.03 0.06 0.24 -0.04 1.64 1.93 2w5hA1 LEU 82 HG 0.00 0.00 -0.35 -0.04 1.64 1.26 2w5hA1 LEU 82 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.90 2w5hA1 LEU 82 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 2w5hA1 TYR 83 H -0.08 0.70 0.31 -0.55 8.29 8.66 2w5hA1 TYR 83 HA -0.29 0.40 1.01 -0.75 4.56 4.93 2w5hA1 TYR 83 HB2 -0.40 -0.04 0.00 -0.04 3.06 2.58 2w5hA1 TYR 83 HB3 -0.81 -0.02 -0.15 -0.04 2.98 1.96 2w5hA1 TYR 83 HD2 -0.99 0.02 -0.24 -0.04 7.15 5.91 2w5hA1 TYR 83 HE2 -0.35 -0.03 -0.14 -0.04 6.85 6.29 2w5hA1 ILE 84 H 0.10 0.44 0.29 -0.55 8.25 8.53 2w5hA1 ILE 84 HA 0.21 0.28 1.18 -0.75 4.18 5.11 2w5hA1 ILE 84 HB 0.28 -0.08 0.20 -0.04 1.89 2.24 2w5hA1 ILE 84 HG12 0.20 0.05 -0.03 -0.04 1.49 1.67 2w5hA1 ILE 84 HG13 0.16 -0.03 -0.32 -0.04 1.21 0.98 2w5hA1 ILE 84 HG23 0.44 0.02 -0.08 -0.04 0.93 1.26 2w5hA1 ILE 84 HD13 0.32 -0.00 -0.05 -0.04 0.88 1.11 2w5hA1 VAL 85 H 0.12 0.68 0.25 -0.55 8.24 8.74 2w5hA1 VAL 85 HA 0.10 0.22 0.76 -0.75 4.13 4.45 2w5hA1 VAL 85 HB -0.03 -0.11 0.11 -0.04 2.12 2.05 2w5hA1 VAL 85 HG13 -0.14 0.01 -0.14 -0.04 0.97 0.66 2w5hA1 VAL 85 HG23 -0.09 0.02 -0.23 -0.04 0.95 0.61 2w5hA1 MET 86 H 0.00 0.86 0.43 -0.55 8.47 9.22 2w5hA1 MET 86 HA 0.19 0.00 0.97 -0.75 4.52 4.93 2w5hA1 MET 86 HB2 -0.01 0.00 -0.10 -0.04 2.15 2.01 2w5hA1 MET 86 HB3 0.07 0.00 0.00 -0.04 2.03 2.06 2w5hA1 MET 86 HG2 0.12 -0.06 -0.83 -0.04 2.63 1.82 2w5hA1 MET 86 HG3 0.01 0.00 -0.20 -0.04 2.56 2.33 2w5hA1 MET 86 HE3 0.22 0.03 -0.21 -0.04 2.10 2.10 2w5hA1 GLU 87 H 0.22 0.60 0.20 -0.55 8.60 9.08 2w5hA1 GLU 87 HA 0.05 0.06 0.50 -0.75 4.29 4.14 2w5hA1 GLU 87 HB2 0.30 0.05 0.17 -0.04 2.09 2.56 2w5hA1 GLU 87 HB3 0.11 -0.07 0.12 -0.04 1.99 2.10 2w5hA1 GLU 87 HG2 0.05 0.03 -0.43 -0.04 2.34 1.95 2w5hA1 GLU 87 HG3 0.13 0.04 0.03 -0.04 2.34 2.49 2w5hA1 TYR 88 H 0.07 0.23 0.22 -0.55 8.29 8.26 2w5hA1 TYR 88 HA -0.10 0.13 0.74 -0.75 4.56 4.58 2w5hA1 TYR 88 HB2 -0.13 -0.03 -0.21 -0.04 3.06 2.65 2w5hA1 TYR 88 HB3 -0.08 0.09 0.01 -0.04 2.98 2.96 2w5hA1 TYR 88 HD2 -0.07 -0.00 -0.10 -0.04 7.15 6.94 2w5hA1 TYR 88 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 2w5hA1 CYS 89 H -0.37 0.22 -0.00 -0.55 8.50 7.80 2w5hA1 CYS 89 HA -0.22 0.06 0.87 -0.75 4.58 4.54 2w5hA1 CYS 89 HB2 -0.14 -0.01 0.06 -0.04 2.97 2.85 2w5hA1 CYS 89 HB3 0.01 0.17 -0.21 -0.04 2.97 2.90 2w5hA1 GLU 90 H -0.35 0.11 0.10 -0.55 8.60 7.92 2w5hA1 GLU 90 HA -0.50 0.05 0.21 -0.75 4.29 3.30 2w5hA1 GLU 90 HB2 -0.02 0.02 0.05 -0.04 2.09 2.10 2w5hA1 GLU 90 HB3 -0.09 -0.13 0.05 -0.04 1.99 1.78 2w5hA1 GLU 90 HG2 -0.01 0.09 -0.51 -0.04 2.34 1.87 2w5hA1 GLU 90 HG3 0.04 0.02 -0.03 -0.04 2.34 2.33 2w5hA1 GLY 91 H -0.05 0.51 -0.21 -0.55 8.43 8.13 2w5hA1 GLY 91 HA2 0.01 0.06 0.46 -0.51 4.01 4.03 2w5hA1 GLY 91 HA3 0.03 0.00 0.21 -0.51 4.01 3.73 2w5hA1 GLY 92 H 0.01 0.37 -0.19 -0.55 8.43 8.07 2w5hA1 GLY 92 HA2 0.15 0.02 0.31 -0.51 4.01 3.98 2w5hA1 GLY 92 HA3 0.08 0.07 0.55 -0.51 4.01 4.20 2w5hA1 ASP 93 H 0.05 0.05 0.20 -0.55 8.40 8.15 2w5hA1 ASP 93 HA -0.26 0.38 0.98 -0.75 4.63 4.98 2w5hA1 ASP 93 HB2 -0.38 0.09 0.20 -0.04 2.71 2.59 2w5hA1 ASP 93 HB3 -0.44 0.07 0.03 -0.04 2.70 2.33 2w5hA1 LEU 94 H -0.17 0.69 0.35 -0.55 8.37 8.69 2w5hA1 LEU 94 HA 0.04 0.09 0.43 -0.75 4.35 4.15 2w5hA1 LEU 94 HB2 -0.06 0.10 0.23 -0.04 1.64 1.88 2w5hA1 LEU 94 HB3 0.02 -0.02 0.03 -0.04 1.64 1.64 2w5hA1 LEU 94 HG -0.02 0.11 -0.12 -0.04 1.64 1.58 2w5hA1 LEU 94 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2w5hA1 LEU 94 HD23 0.21 -0.00 -0.11 -0.04 0.89 0.95 2w5hA1 ALA 95 H -0.08 0.19 -0.35 -0.55 8.40 7.62 2w5hA1 ALA 95 HA -0.02 0.14 0.47 -0.75 4.34 4.17 2w5hA1 ALA 95 HB3 -0.04 -0.00 -0.04 -0.04 1.41 1.29 2w5hA1 SER 96 H -0.02 0.14 -0.24 -0.55 8.46 7.79 2w5hA1 SER 96 HA -0.00 0.07 0.47 -0.75 4.49 4.27 2w5hA1 SER 96 HB2 0.01 0.17 0.13 -0.04 3.95 4.21 2w5hA1 SER 96 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 2w5hA1 VAL 97 H 0.00 0.24 -0.25 -0.55 8.24 7.68 2w5hA1 VAL 97 HA -0.03 0.07 0.45 -0.75 4.13 3.85 2w5hA1 VAL 97 HB 0.05 0.08 0.15 -0.04 2.12 2.35 2w5hA1 VAL 97 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.69 2w5hA1 VAL 97 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 2w5hA1 ILE 98 H 0.01 0.49 -0.18 -0.55 8.25 8.02 2w5hA1 ILE 98 HA 0.02 0.08 0.43 -0.75 4.18 3.96 2w5hA1 ILE 98 HB -0.00 0.01 0.18 -0.04 1.89 2.03 2w5hA1 ILE 98 HG12 0.04 0.06 -0.04 -0.04 1.49 1.51 2w5hA1 ILE 98 HG13 0.05 0.03 0.06 -0.04 1.21 1.31 2w5hA1 ILE 98 HG23 -0.00 -0.00 -0.16 -0.04 0.93 0.72 2w5hA1 ILE 98 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.66 2w5hA1 THR 99 H -0.01 0.49 -0.18 -0.55 8.28 8.04 2w5hA1 THR 99 HA -0.01 0.06 0.49 -0.75 4.39 4.17 2w5hA1 THR 99 HB -0.01 0.06 0.20 -0.04 4.32 4.53 2w5hA1 THR 99 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.02 2w5hA1 LYS 100 H -0.02 0.56 -0.17 -0.55 8.42 8.24 2w5hA1 LYS 100 HA -0.02 -0.05 0.44 -0.75 4.32 3.94 2w5hA1 LYS 100 HB2 -0.02 0.07 0.17 -0.04 1.87 2.04 2w5hA1 LYS 100 HB3 -0.04 0.18 0.16 -0.04 1.79 2.06 2w5hA1 LYS 100 HG2 -0.04 0.02 -0.15 -0.04 1.46 1.25 2w5hA1 LYS 100 HG3 -0.03 -0.07 0.06 -0.04 1.46 1.38 2w5hA1 LYS 100 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 2w5hA1 LYS 100 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.60 2w5hA1 LYS 100 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2w5hA1 LYS 100 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2w5hA1 GLY 101 H -0.03 0.45 -0.24 -0.55 8.43 8.08 2w5hA1 GLY 101 HA2 -0.06 0.05 0.44 -0.51 4.01 3.94 2w5hA1 GLY 101 HA3 -0.03 0.07 0.30 -0.51 4.01 3.83 2w5hA1 THR 102 H -0.03 0.34 -0.31 -0.55 8.28 7.72 2w5hA1 THR 102 HA -0.08 0.07 0.57 -0.75 4.39 4.20 2w5hA1 THR 102 HB -0.02 0.08 0.26 -0.04 4.32 4.59 2w5hA1 THR 102 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 2w5hA1 LYS 103 H -0.03 0.63 0.12 -0.55 8.42 8.59 2w5hA1 LYS 103 HA -0.02 -0.02 0.40 -0.75 4.32 3.92 2w5hA1 GLU 104 H -0.04 0.57 -0.18 -0.55 8.60 8.41 2w5hA1 GLU 104 HA -0.04 0.06 0.46 -0.75 4.29 4.01 2w5hA1 GLU 104 HB2 -0.05 0.12 0.07 -0.04 2.09 2.19 2w5hA1 GLU 104 HB3 -0.04 -0.07 0.14 -0.04 1.99 1.98 2w5hA1 GLU 104 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.22 2w5hA1 GLU 104 HG3 -0.03 -0.09 -0.06 -0.04 2.34 2.12 2w5hA1 ARG 105 H -0.07 0.43 -0.85 -0.55 8.46 7.42 2w5hA1 ARG 105 HA -0.15 0.09 0.34 -0.75 4.34 3.87 2w5hA1 ARG 105 HB2 -0.09 -0.10 0.23 -0.04 1.90 1.90 2w5hA1 ARG 105 HB3 -0.08 -0.03 0.11 -0.04 1.80 1.76 2w5hA1 ARG 105 HG2 -0.05 -0.07 -0.57 -0.04 1.67 0.94 2w5hA1 ARG 105 HG3 -0.05 -0.06 -0.18 -0.04 1.67 1.34 2w5hA1 ARG 105 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.11 2w5hA1 ARG 105 HD3 -0.03 -0.11 0.01 -0.04 3.22 3.05 2w5hA1 GLN 106 H -0.14 0.44 -0.16 -0.55 8.47 8.07 2w5hA1 GLN 106 HA -0.17 0.06 0.97 -0.75 4.36 4.46 2w5hA1 GLN 106 HB2 -0.06 0.04 -0.05 -0.04 2.15 2.03 2w5hA1 GLN 106 HB3 -0.06 -0.02 -0.06 -0.04 2.02 1.83 2w5hA1 GLN 106 HG2 -0.02 0.15 -0.52 -0.04 2.40 1.97 2w5hA1 GLN 106 HG3 -0.02 -0.08 0.00 -0.04 2.39 2.25 2w5hA1 GLN 106 HE21 -0.03 -0.08 -0.04 -0.04 6.97 6.79 2w5hA1 GLN 106 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.66 2w5hA1 TYR 107 H -0.00 0.07 0.13 -0.55 8.29 7.94 2w5hA1 TYR 107 HA 0.04 0.16 0.52 -0.75 4.56 4.53 2w5hA1 TYR 107 HB2 -0.04 -0.11 0.08 -0.04 3.06 2.95 2w5hA1 TYR 107 HB3 0.10 0.10 0.03 -0.04 2.98 3.17 2w5hA1 TYR 107 HD2 0.02 0.01 -0.00 -0.04 7.15 7.14 2w5hA1 TYR 107 HE2 0.00 0.03 -0.07 -0.04 6.85 6.77 2w5hA1 LEU 108 H 0.26 0.26 0.17 -0.55 8.37 8.52 2w5hA1 LEU 108 HA 0.05 0.04 0.55 -0.75 4.35 4.23 2w5hA1 LEU 108 HB2 0.22 0.18 0.13 -0.04 1.64 2.13 2w5hA1 LEU 108 HB3 0.24 -0.07 -0.02 -0.04 1.64 1.75 2w5hA1 LEU 108 HG 0.08 -0.03 -0.02 -0.04 1.64 1.63 2w5hA1 LEU 108 HD13 -0.26 -0.01 -0.03 -0.04 0.93 0.60 2w5hA1 LEU 108 HD23 0.06 0.06 0.02 -0.04 0.89 0.98 2w5hA1 ASP 109 H 0.06 0.11 0.16 -0.55 8.40 8.19 2w5hA1 ASP 109 HA 0.07 0.10 0.40 -0.75 4.63 4.45 2w5hA1 ASP 109 HB2 0.13 -0.05 0.13 -0.04 2.71 2.88 2w5hA1 ASP 109 HB3 0.10 -0.12 0.09 -0.04 2.70 2.73 2w5hA1 GLU 110 H 0.09 0.20 0.20 -0.55 8.60 8.55 2w5hA1 GLU 110 HA 0.25 0.15 0.48 -0.75 4.29 4.41 2w5hA1 GLU 110 HB2 0.17 0.12 0.17 -0.04 2.09 2.50 2w5hA1 GLU 110 HB3 0.09 -0.01 0.16 -0.04 1.99 2.18 2w5hA1 GLU 110 HG2 0.07 0.02 -0.11 -0.04 2.34 2.28 2w5hA1 GLU 110 HG3 0.10 0.01 0.08 -0.04 2.34 2.48 2w5hA1 GLU 111 H 0.13 0.10 -0.18 -0.55 8.60 8.10 2w5hA1 GLU 111 HA 0.16 0.08 0.39 -0.75 4.29 4.17 2w5hA1 GLU 111 HB2 0.16 -0.04 0.04 -0.04 2.09 2.21 2w5hA1 GLU 111 HB3 0.23 0.09 -0.04 -0.04 1.99 2.23 2w5hA1 GLU 111 HG2 0.15 -0.06 0.05 -0.04 2.34 2.44 2w5hA1 GLU 111 HG3 0.15 0.05 0.02 -0.04 2.34 2.52 2w5hA1 PHE 112 H 0.26 0.18 -0.39 -0.55 8.34 7.83 2w5hA1 PHE 112 HA 0.05 0.09 0.47 -0.75 4.62 4.47 2w5hA1 PHE 112 HB2 0.04 -0.06 0.06 -0.04 3.15 3.16 2w5hA1 PHE 112 HB3 0.05 0.23 0.04 -0.04 3.06 3.33 2w5hA1 PHE 112 HD2 0.02 0.04 -0.09 -0.04 7.28 7.21 2w5hA1 PHE 112 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 2w5hA1 PHE 112 HZ -0.00 -0.00 -0.10 -0.04 7.32 7.18 2w5hA1 VAL 113 H 0.10 0.36 -0.19 -0.55 8.24 7.96 2w5hA1 VAL 113 HA -0.24 0.04 0.39 -0.75 4.13 3.57 2w5hA1 VAL 113 HB -0.05 0.06 0.12 -0.04 2.12 2.20 2w5hA1 VAL 113 HG13 -0.19 -0.01 -0.08 -0.04 0.97 0.64 2w5hA1 VAL 113 HG23 0.00 0.05 -0.11 -0.04 0.95 0.85 2w5hA1 LEU 114 H -0.12 0.53 -0.14 -0.55 8.37 8.09 2w5hA1 LEU 114 HA -0.26 0.00 0.43 -0.75 4.35 3.77 2w5hA1 LEU 114 HB2 -0.47 0.12 0.14 -0.04 1.64 1.39 2w5hA1 LEU 114 HB3 -1.01 -0.01 0.01 -0.04 1.64 0.59 2w5hA1 LEU 114 HG -0.12 0.16 0.01 -0.04 1.64 1.65 2w5hA1 LEU 114 HD13 -0.10 0.01 -0.03 -0.04 0.93 0.77 2w5hA1 LEU 114 HD23 -0.17 -0.03 -0.08 -0.04 0.89 0.57 2w5hA1 ARG 115 H -0.14 0.40 -0.23 -0.55 8.46 7.95 2w5hA1 ARG 115 HA -0.06 0.17 0.55 -0.75 4.34 4.24 2w5hA1 ARG 115 HB2 -0.14 0.07 0.21 -0.04 1.90 2.01 2w5hA1 ARG 115 HB3 -0.05 0.00 0.01 -0.04 1.80 1.73 2w5hA1 ARG 115 HG2 0.12 0.05 0.18 -0.04 1.67 1.98 2w5hA1 ARG 115 HG3 0.17 0.10 0.12 -0.04 1.67 2.02 2w5hA1 ARG 115 HD2 0.17 -0.14 0.00 -0.04 3.22 3.21 2w5hA1 ARG 115 HD3 0.11 0.16 0.07 -0.04 3.22 3.52 2w5hA1 VAL 116 H -0.38 0.56 -0.08 -0.55 8.24 7.79 2w5hA1 VAL 116 HA -0.19 -0.02 0.40 -0.75 4.13 3.57 2w5hA1 VAL 116 HB -0.30 0.11 0.08 -0.04 2.12 1.97 2w5hA1 VAL 116 HG13 -0.14 -0.02 -0.16 -0.04 0.97 0.61 2w5hA1 VAL 116 HG23 -0.68 0.07 -0.01 -0.04 0.95 0.28 2w5hA1 MET 117 H -0.20 0.62 -0.22 -0.55 8.47 8.12 2w5hA1 MET 117 HA -0.12 -0.01 0.35 -0.75 4.52 3.99 2w5hA1 MET 117 HB2 -0.15 0.01 0.05 -0.04 2.15 2.02 2w5hA1 MET 117 HB3 -0.17 0.08 0.15 -0.04 2.03 2.05 2w5hA1 MET 117 HG2 -0.11 0.02 -0.27 -0.04 2.63 2.22 2w5hA1 MET 117 HG3 -0.10 -0.04 -0.04 -0.04 2.56 2.34 2w5hA1 MET 117 HE3 -0.12 -0.00 -0.07 -0.04 2.10 1.87 2w5hA1 THR 118 H -0.17 0.65 -0.15 -0.55 8.28 8.06 2w5hA1 THR 118 HA -0.14 -0.01 0.31 -0.75 4.39 3.79 2w5hA1 THR 118 HB -0.19 0.22 0.15 -0.04 4.32 4.46 2w5hA1 THR 118 HG23 -0.61 -0.04 -0.21 -0.04 1.22 0.32 2w5hA1 GLN 119 H -0.11 0.76 0.02 -0.55 8.47 8.59 2w5hA1 GLN 119 HA -0.01 -0.04 0.39 -0.75 4.36 3.95 2w5hA1 GLN 119 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 2w5hA1 GLN 119 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 2w5hA1 GLN 119 HG2 0.01 -0.21 0.09 -0.04 2.40 2.24 2w5hA1 GLN 119 HG3 -0.06 0.35 0.23 -0.04 2.39 2.87 2w5hA1 GLN 119 HE21 0.07 0.19 -0.00 -0.04 6.97 7.19 2w5hA1 GLN 119 HE22 0.03 0.46 0.03 -0.04 7.69 8.16 2w5hA1 LEU 120 H -0.07 0.66 -0.12 -0.55 8.37 8.30 2w5hA1 LEU 120 HA -0.03 0.02 0.59 -0.75 4.35 4.17 2w5hA1 LEU 120 HB2 -0.07 0.31 0.13 -0.04 1.64 1.97 2w5hA1 LEU 120 HB3 -0.04 -0.08 -0.03 -0.04 1.64 1.44 2w5hA1 LEU 120 HG -0.06 0.03 -0.01 -0.04 1.64 1.56 2w5hA1 LEU 120 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 2w5hA1 LEU 120 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.71 2w5hA1 THR 121 H -0.06 0.60 -0.19 -0.55 8.28 8.08 2w5hA1 THR 121 HA -0.04 -0.03 0.47 -0.75 4.39 4.04 2w5hA1 THR 121 HB -0.04 0.17 0.17 -0.04 4.32 4.58 2w5hA1 THR 121 HG23 -0.00 -0.04 -0.04 -0.04 1.22 1.09 2w5hA1 LEU 122 H -0.02 0.55 -0.15 -0.55 8.37 8.19 2w5hA1 LEU 122 HA 0.03 -0.02 0.49 -0.75 4.35 4.09 2w5hA1 LEU 122 HB2 0.09 0.14 0.16 -0.04 1.64 2.00 2w5hA1 LEU 122 HB3 0.23 -0.08 0.03 -0.04 1.64 1.78 2w5hA1 LEU 122 HG 0.03 0.09 0.06 -0.04 1.64 1.78 2w5hA1 LEU 122 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.95 2w5hA1 LEU 122 HD23 0.14 -0.02 0.01 -0.04 0.89 0.98 2w5hA1 ALA 123 H -0.07 0.50 -0.18 -0.55 8.40 8.11 2w5hA1 ALA 123 HA -0.49 -0.03 0.50 -0.75 4.34 3.57 2w5hA1 ALA 123 HB3 -0.08 0.06 0.18 -0.04 1.41 1.53 2w5hA1 LEU 124 H -0.12 0.71 -0.02 -0.55 8.37 8.40 2w5hA1 LEU 124 HA -0.26 -0.00 0.45 -0.75 4.35 3.78 2w5hA1 LEU 124 HB2 -0.12 0.16 0.20 -0.04 1.64 1.84 2w5hA1 LEU 124 HB3 -0.38 -0.10 -0.00 -0.04 1.64 1.12 2w5hA1 LEU 124 HG -0.08 0.15 0.04 -0.04 1.64 1.71 2w5hA1 LEU 124 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.81 2w5hA1 LEU 124 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.75 2w5hA1 LYS 125 H -0.10 0.56 -0.19 -0.55 8.42 8.13 2w5hA1 LYS 125 HA 0.04 -0.06 0.37 -0.75 4.32 3.93 2w5hA1 LYS 125 HB2 0.04 -0.08 0.09 -0.04 1.87 1.88 2w5hA1 LYS 125 HB3 0.00 0.15 0.17 -0.04 1.79 2.07 2w5hA1 LYS 125 HG2 0.05 0.06 -0.23 -0.04 1.46 1.30 2w5hA1 LYS 125 HG3 0.07 -0.07 0.02 -0.04 1.46 1.43 2w5hA1 LYS 125 HD2 0.06 -0.10 -0.05 -0.04 1.69 1.56 2w5hA1 LYS 125 HD3 0.06 0.05 -0.02 -0.04 1.68 1.73 2w5hA1 LYS 125 HE2 0.07 0.03 -0.04 -0.04 2.99 3.01 2w5hA1 LYS 125 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.94 2w5hA1 GLU 126 H -0.16 0.45 -0.25 -0.55 8.60 8.10 2w5hA1 GLU 126 HA 0.00 0.02 0.57 -0.75 4.29 4.13 2w5hA1 GLU 126 HB2 -0.19 -0.01 0.13 -0.04 2.09 1.99 2w5hA1 GLU 126 HB3 -0.33 0.18 0.20 -0.04 1.99 1.99 2w5hA1 GLU 126 HG2 -0.01 -0.06 -0.07 -0.04 2.34 2.16 2w5hA1 GLU 126 HG3 -0.04 0.02 -0.25 -0.04 2.34 2.03 2w5hA1 CYS 127 H -0.15 0.56 -0.02 -0.55 8.50 8.34 2w5hA1 CYS 127 HA -0.02 0.04 0.40 -0.75 4.58 4.25 2w5hA1 CYS 127 HB2 -0.19 0.06 0.20 -0.04 2.97 2.99 2w5hA1 CYS 127 HB3 -0.02 -0.04 -0.03 -0.04 2.97 2.84 2w5hA1 HIS 128 H -0.15 0.77 -0.03 -0.55 8.41 8.46 2w5hA1 HIS 128 HA 0.16 -0.02 0.45 -0.75 4.63 4.46 2w5hA1 HIS 128 HB2 0.04 0.11 0.13 -0.04 3.26 3.50 2w5hA1 HIS 128 HB3 0.08 -0.08 0.03 -0.04 3.20 3.18 2w5hA1 HIS 128 HD2 0.08 0.01 -0.03 -0.04 6.97 6.98 2w5hA1 HIS 128 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 2w5hA1 ARG 129 H 0.09 0.43 -0.35 -0.55 8.46 8.08 2w5hA1 ARG 129 HA 0.08 -0.04 0.38 -0.75 4.34 4.00 2w5hA1 ARG 129 HB2 0.06 0.20 0.26 -0.04 1.90 2.38 2w5hA1 ARG 129 HB3 0.04 0.06 0.08 -0.04 1.80 1.94 2w5hA1 ARG 129 HG2 0.05 -0.05 0.12 -0.04 1.67 1.74 2w5hA1 ARG 129 HG3 0.05 -0.05 0.06 -0.04 1.67 1.69 2w5hA1 ARG 129 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2w5hA1 ARG 129 HD3 0.04 -0.06 0.02 -0.04 3.22 3.17 2w5hA1 ARG 130 H 0.04 0.41 -0.30 -0.55 8.46 8.06 2w5hA1 ARG 130 HA 0.01 0.06 0.50 -0.75 4.34 4.15 2w5hA1 ARG 130 HB2 0.01 0.10 0.09 -0.04 1.90 2.06 2w5hA1 ARG 130 HB3 -0.00 -0.05 0.14 -0.04 1.80 1.85 2w5hA1 ARG 130 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.56 2w5hA1 ARG 130 HG3 0.02 0.10 0.02 -0.04 1.67 1.77 2w5hA1 ARG 130 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.09 2w5hA1 ARG 130 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 2w5hA1 SER 131 H 0.04 0.38 -0.63 -0.55 8.46 7.71 2w5hA1 SER 131 HA -0.09 0.13 0.60 -0.75 4.49 4.38 2w5hA1 SER 131 HB2 -0.02 0.11 0.12 -0.04 3.95 4.12 2w5hA1 SER 131 HB3 -0.46 -0.10 0.08 -0.04 3.93 3.41 2w5hA1 HIS 139 HA 0.02 -0.10 0.16 -0.75 4.63 3.96 2w5hA1 HIS 139 HB2 -0.01 0.11 0.13 -0.04 3.26 3.45 2w5hA1 HIS 139 HB3 0.01 -0.16 -0.03 -0.04 3.20 2.98 2w5hA1 HIS 139 HD2 -0.11 0.07 -0.03 -0.04 6.97 6.85 2w5hA1 HIS 139 HE1 -0.05 0.09 -0.13 -0.04 7.75 7.62 2w5hA1 ARG 140 H 0.11 0.14 -0.07 -0.55 8.46 8.08 2w5hA1 ARG 140 HA 0.07 0.15 0.61 -0.75 4.34 4.42 2w5hA1 ARG 140 HB2 0.02 -0.02 0.13 -0.04 1.90 1.98 2w5hA1 ARG 140 HB3 0.04 0.12 -0.09 -0.04 1.80 1.84 2w5hA1 ARG 140 HG2 0.09 -0.03 -0.03 -0.04 1.67 1.66 2w5hA1 ARG 140 HG3 0.07 -0.04 0.05 -0.04 1.67 1.71 2w5hA1 ARG 140 HD2 0.07 0.03 -0.11 -0.04 3.22 3.17 2w5hA1 ARG 140 HD3 0.10 0.07 -0.14 -0.04 3.22 3.22 2w5hA1 ASP 141 H 0.09 0.10 -0.07 -0.55 8.40 7.97 2w5hA1 ASP 141 HA 0.08 0.13 0.67 -0.75 4.63 4.76 2w5hA1 ASP 141 HB2 0.07 0.08 0.03 -0.04 2.71 2.86 2w5hA1 ASP 141 HB3 0.07 -0.05 0.10 -0.04 2.70 2.78 2w5hA1 LEU 142 H 0.11 0.19 0.06 -0.55 8.37 8.19 2w5hA1 LEU 142 HA 0.05 0.17 0.23 -0.75 4.35 4.04 2w5hA1 LEU 142 HB2 0.16 -0.01 0.05 -0.04 1.64 1.81 2w5hA1 LEU 142 HB3 0.15 0.03 0.08 -0.04 1.64 1.85 2w5hA1 LEU 142 HG 0.04 -0.01 -0.11 -0.04 1.64 1.52 2w5hA1 LEU 142 HD13 0.05 -0.00 -0.25 -0.04 0.93 0.69 2w5hA1 LEU 142 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2w5hA1 LYS 143 H -0.03 0.19 -0.31 -0.55 8.42 7.71 2w5hA1 LYS 143 HA -0.29 0.27 0.75 -0.75 4.32 4.29 2w5hA1 LYS 143 HB2 -0.18 -0.05 0.06 -0.04 1.87 1.66 2w5hA1 LYS 143 HB3 -0.30 0.07 0.01 -0.04 1.79 1.53 2w5hA1 LYS 143 HG2 -0.05 0.06 -0.07 -0.04 1.46 1.35 2w5hA1 LYS 143 HG3 -0.06 -0.18 -0.07 -0.04 1.46 1.11 2w5hA1 LYS 143 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.56 2w5hA1 LYS 143 HD3 -0.05 0.06 -0.06 -0.04 1.68 1.59 2w5hA1 LYS 143 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 2w5hA1 LYS 143 HE3 0.01 -0.06 -0.11 -0.04 2.99 2.79 2w5hA1 PRO 144 HA -0.05 0.14 0.39 -0.51 4.44 4.41 2w5hA1 PRO 144 HB2 -0.06 -0.05 0.00 -0.04 2.28 2.14 2w5hA1 PRO 144 HB3 -0.03 0.05 -0.28 -0.04 2.02 1.72 2w5hA1 PRO 144 HG2 -0.02 0.09 0.02 -0.04 2.03 2.08 2w5hA1 PRO 144 HG3 0.05 0.15 0.01 -0.04 2.03 2.20 2w5hA1 PRO 144 HD2 -0.19 0.08 0.20 -0.04 3.68 3.73 2w5hA1 PRO 144 HD3 0.01 0.29 0.18 -0.04 3.65 4.10 2w5hA1 ALA 145 H -0.09 0.16 -0.30 -0.55 8.40 7.62 2w5hA1 ALA 145 HA -0.15 -0.03 0.37 -0.75 4.34 3.77 2w5hA1 ALA 145 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 2w5hA1 ASN 146 H -0.11 0.44 -0.46 -0.55 8.53 7.86 2w5hA1 ASN 146 HA 0.01 0.21 0.65 -0.75 4.76 4.88 2w5hA1 ASN 146 HB2 0.00 0.18 0.07 -0.04 2.88 3.09 2w5hA1 ASN 146 HB3 0.08 -0.12 -0.05 -0.04 2.79 2.66 2w5hA1 ASN 146 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 2w5hA1 ASN 146 HD22 0.04 0.44 0.09 -0.04 7.74 8.26 2w5hA1 VAL 147 H -0.34 0.35 -0.26 -0.55 8.24 7.45 2w5hA1 VAL 147 HA -0.04 0.22 1.14 -0.75 4.13 4.70 2w5hA1 VAL 147 HB -0.10 -0.08 0.10 -0.04 2.12 2.00 2w5hA1 VAL 147 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 2w5hA1 VAL 147 HG23 -0.03 0.04 -0.25 -0.04 0.95 0.67 2w5hA1 PHE 148 H 0.17 0.78 0.31 -0.55 8.34 9.05 2w5hA1 PHE 148 HA 0.03 0.28 0.98 -0.75 4.62 5.15 2w5hA1 PHE 148 HB2 0.02 -0.04 -0.09 -0.04 3.15 3.01 2w5hA1 PHE 148 HB3 -0.00 0.02 -0.06 -0.04 3.06 2.98 2w5hA1 PHE 148 HD2 0.02 0.04 -0.30 -0.04 7.28 7.00 2w5hA1 PHE 148 HE2 0.04 0.06 -0.08 -0.04 7.38 7.36 2w5hA1 PHE 148 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 2w5hA1 LEU 149 H 0.16 0.69 0.19 -0.55 8.37 8.86 2w5hA1 LEU 149 HA 0.10 0.35 1.01 -0.75 4.35 5.06 2w5hA1 LEU 149 HB2 0.08 -0.07 -0.01 -0.04 1.64 1.60 2w5hA1 LEU 149 HB3 0.12 0.02 0.02 -0.04 1.64 1.76 2w5hA1 LEU 149 HG 0.11 -0.02 -0.35 -0.04 1.64 1.34 2w5hA1 LEU 149 HD13 0.17 0.02 -0.14 -0.04 0.93 0.94 2w5hA1 LEU 149 HD23 0.18 0.03 -0.22 -0.04 0.89 0.84 2w5hA1 ASP 150 H 0.06 0.48 0.15 -0.55 8.40 8.53 2w5hA1 ASP 150 HA -0.04 -0.03 0.86 -0.75 4.63 4.66 2w5hA1 ASP 150 HB2 0.01 0.01 0.24 -0.04 2.71 2.94 2w5hA1 ASP 150 HB3 0.04 0.11 0.03 -0.04 2.70 2.85 2w5hA1 GLY 151 H 0.01 0.20 0.16 -0.55 8.43 8.25 2w5hA1 GLY 151 HA2 0.02 0.24 0.64 -0.51 4.01 4.39 2w5hA1 GLY 151 HA3 0.02 0.07 0.36 -0.51 4.01 3.94 2w5hA1 LYS 152 H 0.01 -0.04 -0.27 -0.55 8.42 7.56 2w5hA1 LYS 152 HA 0.02 0.26 0.84 -0.75 4.32 4.69 2w5hA1 LYS 152 HB2 -0.05 -0.10 0.10 -0.04 1.87 1.78 2w5hA1 LYS 152 HB3 -0.01 0.20 0.24 -0.04 1.79 2.19 2w5hA1 LYS 152 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 2w5hA1 LYS 152 HG3 0.02 0.10 -0.28 -0.04 1.46 1.25 2w5hA1 LYS 152 HD2 0.04 0.04 -0.02 -0.04 1.69 1.71 2w5hA1 LYS 152 HD3 0.03 -0.14 -0.03 -0.04 1.68 1.50 2w5hA1 LYS 152 HE2 -0.07 0.07 0.11 -0.04 2.99 3.06 2w5hA1 LYS 152 HE3 0.05 -0.04 0.08 -0.04 2.99 3.04 2w5hA1 GLN 153 H 0.05 0.17 -0.22 -0.55 8.47 7.92 2w5hA1 GLN 153 HA 0.10 0.04 0.22 -0.75 4.36 3.97 2w5hA1 GLN 153 HB2 0.09 0.24 0.04 -0.04 2.15 2.48 2w5hA1 GLN 153 HB3 0.12 0.01 0.18 -0.04 2.02 2.29 2w5hA1 GLN 153 HG2 0.10 -0.01 -0.03 -0.04 2.40 2.41 2w5hA1 GLN 153 HG3 0.06 -0.05 -0.24 -0.04 2.39 2.12 2w5hA1 GLN 153 HE21 0.08 -0.03 -0.04 -0.04 6.97 6.94 2w5hA1 GLN 153 HE22 0.08 -0.02 -0.04 -0.04 7.69 7.68 2w5hA1 ASN 154 H 0.03 -0.19 -0.33 -0.55 8.53 7.49 2w5hA1 ASN 154 HA 0.05 0.29 0.89 -0.75 4.76 5.23 2w5hA1 ASN 154 HB2 -0.03 -0.19 -0.02 -0.04 2.88 2.60 2w5hA1 ASN 154 HB3 0.02 0.14 -0.05 -0.04 2.79 2.86 2w5hA1 ASN 154 HD21 -0.51 0.46 -0.10 -0.04 7.03 6.84 2w5hA1 ASN 154 HD22 -0.46 -0.13 -0.05 -0.04 7.74 7.05 2w5hA1 VAL 155 H 0.06 0.23 0.11 -0.55 8.24 8.10 2w5hA1 VAL 155 HA 0.07 0.30 0.97 -0.75 4.13 4.71 2w5hA1 VAL 155 HB -0.00 -0.03 0.03 -0.04 2.12 2.08 2w5hA1 VAL 155 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 2w5hA1 VAL 155 HG23 -0.05 0.01 -0.28 -0.04 0.95 0.59 2w5hA1 LYS 156 H 0.12 0.68 0.23 -0.55 8.42 8.89 2w5hA1 LYS 156 HA 0.10 0.30 0.76 -0.75 4.32 4.73 2w5hA1 LYS 156 HB2 0.17 -0.08 -0.22 -0.04 1.87 1.70 2w5hA1 LYS 156 HB3 0.12 -0.02 -0.45 -0.04 1.79 1.41 2w5hA1 LYS 156 HG2 0.13 0.05 -0.93 -0.04 1.46 0.66 2w5hA1 LYS 156 HG3 0.12 -0.07 -0.39 -0.04 1.46 1.09 2w5hA1 LYS 156 HD2 0.12 -0.12 -0.25 -0.04 1.69 1.39 2w5hA1 LYS 156 HD3 0.13 0.13 -0.35 -0.04 1.68 1.55 2w5hA1 LYS 156 HE2 0.24 0.10 -0.12 -0.04 2.99 3.17 2w5hA1 LYS 156 HE3 0.18 -0.17 -0.16 -0.04 2.99 2.80 2w5hA1 LEU 157 H 0.08 0.66 0.26 -0.55 8.37 8.83 2w5hA1 LEU 157 HA 0.10 0.13 0.88 -0.75 4.35 4.71 2w5hA1 LEU 157 HB2 0.03 0.01 0.12 -0.04 1.64 1.75 2w5hA1 LEU 157 HB3 0.03 0.04 0.26 -0.04 1.64 1.93 2w5hA1 LEU 157 HG 0.07 -0.07 -0.14 -0.04 1.64 1.46 2w5hA1 LEU 157 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 2w5hA1 LEU 157 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2w5hA1 GLY 158 H 0.21 0.86 0.27 -0.55 8.43 9.23 2w5hA1 GLY 158 HA2 0.19 0.16 0.73 -0.51 4.01 4.58 2w5hA1 GLY 158 HA3 0.32 -0.04 0.29 -0.51 4.01 4.07 2w5hA1 ASP 159 H 0.14 0.19 0.03 -0.55 8.40 8.21 2w5hA1 ASP 159 HA 0.14 0.05 0.74 -0.75 4.63 4.80 2w5hA1 ASP 159 HB2 0.09 0.11 0.06 -0.04 2.71 2.93 2w5hA1 ASP 159 HB3 0.11 0.27 0.03 -0.04 2.70 3.07 2w5hA1 PHE 160 H 0.20 0.18 0.06 -0.55 8.34 8.23 2w5hA1 PHE 160 HA -0.03 0.24 0.78 -0.75 4.62 4.86 2w5hA1 PHE 160 HB2 0.06 0.13 -0.06 -0.04 3.15 3.25 2w5hA1 PHE 160 HB3 0.03 -0.03 0.13 -0.04 3.06 3.15 2w5hA1 PHE 160 HD2 0.03 0.03 -0.01 -0.04 7.28 7.28 2w5hA1 PHE 160 HE2 0.05 0.05 -0.06 -0.04 7.38 7.37 2w5hA1 PHE 160 HZ 0.05 0.02 -0.03 -0.04 7.32 7.31 2w5hA1 GLY 161 H -0.40 0.26 -0.36 -0.55 8.43 7.38 2w5hA1 GLY 161 HA2 -0.32 0.04 0.28 -0.51 4.01 3.50 2w5hA1 GLY 161 HA3 -1.09 0.10 0.21 -0.51 4.01 2.72 2w5hA1 LEU 162 H -0.64 0.11 -0.42 -0.55 8.37 6.88 2w5hA1 LEU 162 HA -0.16 0.06 0.36 -0.75 4.35 3.86 2w5hA1 LEU 162 HB2 -1.21 -0.04 -0.04 -0.04 1.64 0.30 2w5hA1 LEU 162 HB3 -0.48 0.04 -0.14 -0.04 1.64 1.03 2w5hA1 LEU 162 HG -0.30 0.03 -0.05 -0.04 1.64 1.27 2w5hA1 LEU 162 HD13 -0.54 0.01 -0.06 -0.04 0.93 0.30 2w5hA1 LEU 162 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.59 2w5hA1 ALA 163 H -0.40 0.36 -0.26 -0.55 8.40 7.55 2w5hA1 ALA 163 HA -0.14 0.02 0.15 -0.75 4.34 3.62 2w5hA1 ALA 163 HB3 0.11 -0.00 0.03 -0.04 1.41 1.52 2w5hA1 ARG 164 H -0.38 0.58 -0.67 -0.55 8.46 7.44 2w5hA1 ARG 164 HA -0.83 -0.04 0.17 -0.75 4.34 2.88 2w5hA1 HIS 168 HA 0.14 0.03 -0.39 -0.75 4.63 3.65 2w5hA1 HIS 168 HB2 0.04 0.00 0.03 -0.04 3.26 3.29 2w5hA1 HIS 168 HB3 0.07 0.01 0.08 -0.04 3.20 3.32 2w5hA1 HIS 168 HD2 0.03 -0.01 0.06 -0.04 6.97 7.01 2w5hA1 HIS 168 HE1 0.01 -0.01 0.05 -0.04 7.75 7.75 2w5hA1 ASP 169 H 0.11 0.32 0.24 -0.55 8.40 8.52 2w5hA1 ASP 169 HA 0.16 0.13 0.71 -0.75 4.63 4.88 2w5hA1 ASP 169 HB2 0.06 0.03 0.16 -0.04 2.71 2.92 2w5hA1 ASP 169 HB3 0.08 0.02 0.10 -0.04 2.70 2.86 2w5hA1 THR 170 H 0.09 0.24 0.08 -0.55 8.28 8.14 2w5hA1 THR 170 HA 0.03 0.13 0.64 -0.75 4.39 4.44 2w5hA1 THR 170 HB -0.06 0.01 0.10 -0.04 4.32 4.34 2w5hA1 THR 170 HG23 -0.08 0.05 0.03 -0.04 1.22 1.18 2w5hA1 SER 171 H 0.21 0.04 -0.49 -0.55 8.46 7.66 2w5hA1 SER 171 HA 0.26 0.15 0.72 -0.75 4.49 4.86 2w5hA1 SER 171 HB2 0.37 0.13 -0.11 -0.04 3.95 4.30 2w5hA1 SER 171 HB3 0.26 0.03 -0.24 -0.04 3.93 3.94 2w5hA1 PHE 172 H 0.29 0.21 -0.42 -0.55 8.34 7.86 2w5hA1 PHE 172 HA 0.09 0.13 0.59 -0.75 4.62 4.66 2w5hA1 PHE 172 HB2 0.05 0.07 0.14 -0.04 3.15 3.37 2w5hA1 PHE 172 HB3 0.05 0.04 0.23 -0.04 3.06 3.34 2w5hA1 PHE 172 HD2 -0.00 0.03 0.00 -0.04 7.28 7.27 2w5hA1 PHE 172 HE2 -0.17 0.00 -0.03 -0.04 7.38 7.14 2w5hA1 PHE 172 HZ -0.55 0.00 -0.03 -0.04 7.32 6.70 2w5hA1 ALA 173 H 0.12 0.34 -0.15 -0.55 8.40 8.17 2w5hA1 ALA 173 HA -0.23 0.08 0.42 -0.75 4.34 3.86 2w5hA1 ALA 173 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 2w5hA1 LYS 174 H 0.03 0.20 -0.51 -0.55 8.42 7.59 2w5hA1 LYS 174 HA 0.00 0.05 0.45 -0.75 4.32 4.07 2w5hA1 ALA 175 H 0.02 0.26 -0.45 -0.55 8.40 7.68 2w5hA1 ALA 175 HA 0.02 0.07 0.53 -0.75 4.34 4.20 2w5hA1 ALA 175 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 2w5hA1 PHE 176 H -0.06 0.05 -0.48 -0.55 8.34 7.30 2w5hA1 PHE 176 HA -0.14 0.18 0.70 -0.75 4.62 4.61 2w5hA1 PHE 176 HB2 -0.56 -0.01 0.00 -0.04 3.15 2.55 2w5hA1 PHE 176 HB3 -0.66 -0.03 0.12 -0.04 3.06 2.46 2w5hA1 PHE 176 HD2 -0.15 0.00 -0.06 -0.04 7.28 7.04 2w5hA1 PHE 176 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 2w5hA1 PHE 176 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 2w5hA1 VAL 177 H -0.06 0.72 0.17 -0.55 8.24 8.53 2w5hA1 VAL 177 HA -0.28 0.06 0.59 -0.75 4.13 3.74 2w5hA1 VAL 177 HB -0.03 0.07 0.11 -0.04 2.12 2.23 2w5hA1 VAL 177 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.84 2w5hA1 VAL 177 HG23 0.06 -0.03 0.07 -0.04 0.95 1.01 2w5hA1 GLY 178 H -0.07 0.14 -0.21 -0.55 8.43 7.75 2w5hA1 GLY 178 HA2 -0.02 -0.07 0.37 -0.51 4.01 3.78 2w5hA1 GLY 178 HA3 -0.03 0.12 0.23 -0.51 4.01 3.82 2w5hA1 THR 179 H -0.02 0.07 0.15 -0.55 8.28 7.93 2w5hA1 THR 179 HA -0.18 0.27 0.76 -0.75 4.39 4.48 2w5hA1 THR 179 HB -0.55 -0.06 0.12 -0.04 4.32 3.80 2w5hA1 THR 179 HG23 -0.56 -0.01 -0.16 -0.04 1.22 0.45 2w5hA1 PRO 180 HA 0.01 0.05 0.39 -0.51 4.44 4.39 2w5hA1 PRO 180 HB2 -0.03 0.02 0.19 -0.04 2.28 2.41 2w5hA1 PRO 180 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 2w5hA1 PRO 180 HG2 -0.07 0.04 0.06 -0.04 2.03 2.02 2w5hA1 PRO 180 HG3 -0.05 0.15 0.01 -0.04 2.03 2.09 2w5hA1 PRO 180 HD2 -0.16 0.03 0.09 -0.04 3.68 3.60 2w5hA1 PRO 180 HD3 -0.14 0.38 0.32 -0.04 3.65 4.17 2w5hA1 TYR 181 H 0.07 0.46 -0.06 -0.55 8.29 8.21 2w5hA1 TYR 181 HA 0.16 0.09 0.27 -0.75 4.56 4.32 2w5hA1 TYR 181 HB2 0.25 -0.06 0.06 -0.04 3.06 3.27 2w5hA1 TYR 181 HB3 0.27 0.05 0.06 -0.04 2.98 3.32 2w5hA1 TYR 181 HD2 0.04 0.18 0.13 -0.04 7.15 7.45 2w5hA1 TYR 181 HE2 -0.01 -0.06 0.08 -0.04 6.85 6.82 2w5hA1 TYR 182 H 0.38 -0.01 -0.51 -0.55 8.29 7.60 2w5hA1 TYR 182 HA 0.28 0.23 0.49 -0.75 4.56 4.79 2w5hA1 TYR 182 HB2 0.13 -0.07 -0.05 -0.04 3.06 3.03 2w5hA1 TYR 182 HB3 0.17 -0.03 0.13 -0.04 2.98 3.20 2w5hA1 TYR 182 HD2 0.13 -0.14 -0.30 -0.04 7.15 6.80 2w5hA1 TYR 182 HE2 -0.01 0.12 -0.02 -0.04 6.85 6.90 2w5hA1 MET 183 H 0.20 0.48 -0.38 -0.55 8.47 8.23 2w5hA1 MET 183 HA 0.05 -0.04 0.46 -0.75 4.52 4.23 2w5hA1 MET 183 HB2 0.02 -0.06 0.06 -0.04 2.15 2.12 2w5hA1 MET 183 HB3 -0.03 0.04 0.07 -0.04 2.03 2.08 2w5hA1 MET 183 HG2 -0.07 -0.01 -0.11 -0.04 2.63 2.40 2w5hA1 MET 183 HG3 -0.13 0.21 -0.29 -0.04 2.56 2.31 2w5hA1 MET 183 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 2w5hA1 SER 184 H -0.19 0.06 0.19 -0.55 8.46 7.97 2w5hA1 SER 184 HA -2.04 0.21 0.38 -0.75 4.49 2.29 2w5hA1 SER 184 HB2 -0.71 0.03 0.16 -0.04 3.95 3.39 2w5hA1 SER 184 HB3 -0.48 0.10 0.21 -0.04 3.93 3.72 2w5hA1 PRO 185 HA -0.35 0.11 0.44 -0.51 4.44 4.14 2w5hA1 PRO 185 HB2 -0.33 -0.00 0.08 -0.04 2.28 1.99 2w5hA1 PRO 185 HB3 -0.28 0.06 0.07 -0.04 2.02 1.83 2w5hA1 PRO 185 HG2 -0.56 0.13 0.12 -0.04 2.03 1.68 2w5hA1 PRO 185 HG3 -0.67 0.19 0.04 -0.04 2.03 1.56 2w5hA1 PRO 185 HD2 -1.21 0.05 0.21 -0.04 3.68 2.69 2w5hA1 PRO 185 HD3 -2.81 0.21 0.17 -0.04 3.65 1.18 2w5hA1 GLU 186 H -0.33 0.15 -0.08 -0.55 8.60 7.79 2w5hA1 GLU 186 HA -0.14 0.11 0.40 -0.75 4.29 3.91 2w5hA1 GLU 186 HB2 -0.15 -0.01 -0.05 -0.04 2.09 1.85 2w5hA1 GLU 186 HB3 -0.10 0.07 -0.01 -0.04 1.99 1.90 2w5hA1 GLU 186 HG2 -0.11 -0.05 0.04 -0.04 2.34 2.17 2w5hA1 GLU 186 HG3 -0.16 0.05 0.07 -0.04 2.34 2.27 2w5hA1 GLN 187 H -0.21 0.04 -0.35 -0.55 8.47 7.41 2w5hA1 GLN 187 HA -0.08 0.16 0.27 -0.75 4.36 3.96 2w5hA1 GLN 187 HB2 -0.12 0.02 -0.01 -0.04 2.15 2.00 2w5hA1 GLN 187 HB3 -0.06 0.02 0.03 -0.04 2.02 1.97 2w5hA1 GLN 187 HG2 -0.12 -0.12 0.01 -0.04 2.40 2.12 2w5hA1 GLN 187 HG3 -0.05 -0.04 0.02 -0.04 2.39 2.27 2w5hA1 GLN 187 HE21 -0.05 0.45 -0.05 -0.04 6.97 7.27 2w5hA1 GLN 187 HE22 -0.08 -0.19 -0.03 -0.04 7.69 7.34 2w5hA1 MET 188 H -0.17 0.25 -0.55 -0.55 8.47 7.46 2w5hA1 MET 188 HA -0.08 0.01 0.56 -0.75 4.52 4.26 2w5hA1 MET 188 HB2 -0.17 0.22 0.13 -0.04 2.15 2.29 2w5hA1 MET 188 HB3 -0.11 -0.07 -0.08 -0.04 2.03 1.73 2w5hA1 MET 188 HG2 -0.09 -0.09 0.02 -0.04 2.63 2.42 2w5hA1 MET 188 HG3 -0.13 0.01 -0.08 -0.04 2.56 2.33 2w5hA1 MET 188 HE3 -0.14 0.01 -0.00 -0.04 2.10 1.93 2w5hA1 ASN 189 H -0.10 0.38 -0.36 -0.55 8.53 7.90 2w5hA1 ASN 189 HA -0.05 0.16 0.61 -0.75 4.76 4.72 2w5hA1 ASN 189 HB2 -0.06 0.00 0.10 -0.04 2.88 2.88 2w5hA1 ASN 189 HB3 -0.05 -0.06 0.04 -0.04 2.79 2.68 2w5hA1 ASN 189 HD21 -0.10 -0.01 -0.05 -0.04 7.03 6.83 2w5hA1 ASN 189 HD22 -0.07 -0.07 -0.02 -0.04 7.74 7.53 2w5hA1 SER 192 HA 0.03 -0.07 0.16 -0.75 4.49 3.86 2w5hA1 SER 192 HB2 0.06 -0.03 0.09 -0.04 3.95 4.03 2w5hA1 SER 192 HB3 0.02 -0.03 0.08 -0.04 3.93 3.95 2w5hA1 TYR 193 H 0.15 0.06 0.07 -0.55 8.29 8.02 2w5hA1 TYR 193 HA -0.01 -0.00 0.47 -0.75 4.56 4.27 2w5hA1 TYR 193 HB2 -0.01 0.03 0.12 -0.04 3.06 3.15 2w5hA1 TYR 193 HB3 -0.02 -0.00 0.09 -0.04 2.98 3.01 2w5hA1 TYR 193 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 2w5hA1 TYR 193 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 2w5hA1 ASN 194 H -0.37 0.16 0.01 -0.55 8.53 7.78 2w5hA1 ASN 194 HA -0.23 0.06 0.49 -0.75 4.76 4.32 2w5hA1 ASN 194 HB2 -0.08 0.31 -0.16 -0.04 2.88 2.91 2w5hA1 ASN 194 HB3 -0.11 -0.00 0.08 -0.04 2.79 2.72 2w5hA1 ASN 194 HD21 -0.06 -0.04 -0.02 -0.04 7.03 6.86 2w5hA1 ASN 194 HD22 -0.07 0.13 -0.04 -0.04 7.74 7.71 2w5hA1 GLU 195 H -0.44 0.25 0.12 -0.55 8.60 7.98 2w5hA1 GLU 195 HA -0.41 0.10 0.40 -0.75 4.29 3.63 2w5hA1 GLU 195 HB2 -0.34 0.02 0.12 -0.04 2.09 1.85 2w5hA1 GLU 195 HB3 -0.76 0.02 0.09 -0.04 1.99 1.30 2w5hA1 GLU 195 HG2 -1.12 0.05 0.07 -0.04 2.34 1.30 2w5hA1 GLU 195 HG3 -0.73 -0.04 0.08 -0.04 2.34 1.62 2w5hA1 LYS 196 H -0.13 0.10 -0.22 -0.55 8.42 7.62 2w5hA1 LYS 196 HA 0.00 0.12 0.49 -0.75 4.32 4.17 2w5hA1 LYS 196 HB2 -0.04 -0.07 0.01 -0.04 1.87 1.73 2w5hA1 LYS 196 HB3 0.00 0.14 0.12 -0.04 1.79 2.01 2w5hA1 LYS 196 HG2 -0.03 -0.15 -0.01 -0.04 1.46 1.23 2w5hA1 LYS 196 HG3 0.01 0.09 -0.14 -0.04 1.46 1.37 2w5hA1 LYS 196 HD2 0.03 0.20 -0.03 -0.04 1.69 1.85 2w5hA1 LYS 196 HD3 0.01 -0.13 -0.05 -0.04 1.68 1.46 2w5hA1 LYS 196 HE2 0.03 -0.09 -0.33 -0.04 2.99 2.56 2w5hA1 LYS 196 HE3 0.01 -0.15 -0.07 -0.04 2.99 2.74 2w5hA1 SER 197 H -0.07 0.49 -0.34 -0.55 8.46 8.00 2w5hA1 SER 197 HA 0.01 0.09 0.65 -0.75 4.49 4.49 2w5hA1 SER 197 HB2 -0.05 0.18 0.15 -0.04 3.95 4.19 2w5hA1 SER 197 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.91 2w5hA1 ASP 198 H 0.03 0.35 -0.15 -0.55 8.40 8.09 2w5hA1 ASP 198 HA 0.11 0.07 0.60 -0.75 4.63 4.65 2w5hA1 ASP 198 HB2 0.21 0.18 0.20 -0.04 2.71 3.26 2w5hA1 ASP 198 HB3 0.10 -0.02 0.07 -0.04 2.70 2.81 2w5hA1 ILE 199 H 0.08 0.22 -0.17 -0.55 8.25 7.83 2w5hA1 ILE 199 HA 0.04 0.00 0.51 -0.75 4.18 3.98 2w5hA1 ILE 199 HB 0.08 0.18 0.17 -0.04 1.89 2.28 2w5hA1 ILE 199 HG12 0.06 -0.01 0.10 -0.04 1.49 1.61 2w5hA1 ILE 199 HG13 0.04 0.23 0.06 -0.04 1.21 1.51 2w5hA1 ILE 199 HG23 0.02 0.04 0.01 -0.04 0.93 0.96 2w5hA1 ILE 199 HD13 0.06 -0.06 -0.07 -0.04 0.88 0.78 2w5hA1 TRP 200 H 0.24 0.26 -0.21 -0.55 7.97 7.72 2w5hA1 TRP 200 HA -0.05 0.33 0.51 -0.75 4.62 4.64 2w5hA1 TRP 200 HB2 -0.04 0.12 0.19 -0.04 3.23 3.46 2w5hA1 TRP 200 HB3 -0.03 0.01 0.23 -0.04 3.23 3.40 2w5hA1 TRP 200 HD1 -0.02 0.07 -0.42 -0.04 7.22 6.81 2w5hA1 TRP 200 HE1 0.00 0.03 -0.45 -0.04 10.20 9.74 2w5hA1 TRP 200 HE3 -0.02 0.16 -0.06 -0.04 7.59 7.63 2w5hA1 TRP 200 HZ2 -0.21 -0.01 -0.07 -0.04 7.44 7.11 2w5hA1 TRP 200 HZ3 0.04 0.08 -0.60 -0.04 7.13 6.60 2w5hA1 TRP 200 HH2 -0.00 0.06 -0.02 -0.04 7.19 7.19 2w5hA1 SER 201 H 0.29 0.44 -0.03 -0.55 8.46 8.60 2w5hA1 SER 201 HA 0.13 0.05 0.49 -0.75 4.49 4.41 2w5hA1 SER 201 HB2 0.15 0.10 0.19 -0.04 3.95 4.35 2w5hA1 SER 201 HB3 0.27 -0.14 0.08 -0.04 3.93 4.10 2w5hA1 LEU 202 H 0.03 0.57 -0.23 -0.55 8.37 8.19 2w5hA1 LEU 202 HA -0.03 -0.02 0.44 -0.75 4.35 3.99 2w5hA1 LEU 202 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 2w5hA1 LEU 202 HB3 -0.03 0.16 0.16 -0.04 1.64 1.89 2w5hA1 LEU 202 HG -0.08 -0.01 -0.19 -0.04 1.64 1.32 2w5hA1 LEU 202 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 2w5hA1 LEU 202 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2w5hA1 GLY 203 H -0.16 0.65 -0.18 -0.55 8.43 8.20 2w5hA1 GLY 203 HA2 -0.22 -0.07 0.41 -0.51 4.01 3.62 2w5hA1 GLY 203 HA3 -0.34 0.16 0.26 -0.51 4.01 3.58 2w5hA1 CYS 204 H -0.51 0.66 -0.12 -0.55 8.50 7.98 2w5hA1 CYS 204 HA -0.58 0.01 0.45 -0.75 4.58 3.71 2w5hA1 CYS 204 HB2 -0.93 0.13 0.15 -0.04 2.97 2.28 2w5hA1 CYS 204 HB3 -1.21 -0.11 -0.06 -0.04 2.97 1.55 2w5hA1 LEU 205 H -0.35 0.64 -0.13 -0.55 8.37 7.98 2w5hA1 LEU 205 HA 0.04 -0.04 0.50 -0.75 4.35 4.10 2w5hA1 LEU 205 HB2 0.22 0.17 0.15 -0.04 1.64 2.14 2w5hA1 LEU 205 HB3 -0.03 0.11 0.18 -0.04 1.64 1.87 2w5hA1 LEU 205 HG 0.08 -0.12 -0.05 -0.04 1.64 1.51 2w5hA1 LEU 205 HD13 0.06 0.08 -0.17 -0.04 0.93 0.85 2w5hA1 LEU 205 HD23 -0.05 -0.02 -0.31 -0.04 0.89 0.48 2w5hA1 LEU 206 H -0.16 0.73 -0.08 -0.55 8.37 8.32 2w5hA1 LEU 206 HA -0.13 -0.01 0.31 -0.75 4.35 3.77 2w5hA1 LEU 206 HB2 -0.17 0.12 0.09 -0.04 1.64 1.64 2w5hA1 LEU 206 HB3 -0.17 -0.09 0.00 -0.04 1.64 1.34 2w5hA1 LEU 206 HG -0.12 0.18 0.02 -0.04 1.64 1.68 2w5hA1 LEU 206 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.67 2w5hA1 LEU 206 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.57 2w5hA1 TYR 207 H -0.14 0.60 -0.20 -0.55 8.29 8.00 2w5hA1 TYR 207 HA -0.29 -0.03 0.44 -0.75 4.56 3.93 2w5hA1 TYR 207 HB2 -0.44 0.10 0.10 -0.04 3.06 2.78 2w5hA1 TYR 207 HB3 -0.39 0.10 0.16 -0.04 2.98 2.81 2w5hA1 TYR 207 HD2 -0.35 0.06 -0.21 -0.04 7.15 6.61 2w5hA1 TYR 207 HE2 -0.10 0.17 -0.20 -0.04 6.85 6.69 2w5hA1 GLU 208 H -0.04 0.47 -0.30 -0.55 8.60 8.19 2w5hA1 GLU 208 HA 0.03 0.23 0.27 -0.75 4.29 4.07 2w5hA1 GLU 208 HB2 0.03 0.06 -0.03 -0.04 2.09 2.11 2w5hA1 GLU 208 HB3 0.04 0.07 0.04 -0.04 1.99 2.10 2w5hA1 GLU 208 HG2 0.01 -0.02 -0.27 -0.04 2.34 2.02 2w5hA1 GLU 208 HG3 0.01 -0.13 -0.57 -0.04 2.34 1.62 2w5hA1 LEU 209 H -0.07 0.44 -0.26 -0.55 8.37 7.94 2w5hA1 LEU 209 HA 0.02 -0.00 0.43 -0.75 4.35 4.04 2w5hA1 LEU 209 HB2 -0.05 0.13 0.12 -0.04 1.64 1.80 2w5hA1 LEU 209 HB3 -0.10 0.08 -0.01 -0.04 1.64 1.58 2w5hA1 LEU 209 HG 0.16 -0.05 -0.04 -0.04 1.64 1.67 2w5hA1 LEU 209 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 2w5hA1 LEU 209 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 2w5hA1 CYS 210 H -0.26 0.34 -0.45 -0.55 8.50 7.59 2w5hA1 CYS 210 HA -0.39 0.06 0.71 -0.75 4.58 4.20 2w5hA1 CYS 210 HB2 -0.62 0.12 0.22 -0.04 2.97 2.66 2w5hA1 CYS 210 HB3 -1.02 -0.08 0.02 -0.04 2.97 1.84 2w5hA1 ALA 211 H -0.36 0.78 0.21 -0.55 8.40 8.47 2w5hA1 ALA 211 HA -0.11 0.06 0.55 -0.75 4.34 4.09 2w5hA1 ALA 211 HB3 -0.34 0.02 0.06 -0.04 1.41 1.11 2w5hA1 LEU 212 H -0.01 0.32 -0.33 -0.55 8.37 7.80 2w5hA1 LEU 212 HA 0.03 0.12 0.30 -0.75 4.35 4.04 2w5hA1 LEU 212 HB2 0.10 0.21 -0.03 -0.04 1.64 1.88 2w5hA1 LEU 212 HB3 0.02 -0.08 0.14 -0.04 1.64 1.69 2w5hA1 LEU 212 HG 0.26 0.04 -0.39 -0.04 1.64 1.50 2w5hA1 LEU 212 HD13 -0.14 -0.01 -0.35 -0.04 0.93 0.39 2w5hA1 LEU 212 HD23 0.05 0.04 0.03 -0.04 0.89 0.96 2w5hA1 MET 213 H 0.02 0.18 -0.40 -0.55 8.47 7.72 2w5hA1 MET 213 HA -0.01 0.06 0.37 -0.75 4.52 4.18 2w5hA1 MET 213 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 2w5hA1 MET 213 HB3 0.02 0.06 -0.07 -0.04 2.03 2.00 2w5hA1 MET 213 HG2 0.06 0.03 -0.23 -0.04 2.63 2.45 2w5hA1 MET 213 HG3 0.12 0.11 -0.32 -0.04 2.56 2.43 2w5hA1 MET 213 HE3 0.05 0.02 -0.07 -0.04 2.10 2.06 2w5hA1 PRO 214 HA -0.02 0.12 0.45 -0.51 4.44 4.49 2w5hA1 PRO 214 HB2 0.08 0.17 -0.08 -0.04 2.28 2.41 2w5hA1 PRO 214 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 2w5hA1 PRO 214 HG2 -0.38 0.02 0.04 -0.04 2.03 1.67 2w5hA1 PRO 214 HG3 -0.26 -0.02 0.04 -0.04 2.03 1.74 2w5hA1 PRO 214 HD2 -0.04 0.10 0.08 -0.04 3.68 3.77 2w5hA1 PRO 214 HD3 -0.09 0.12 0.14 -0.04 3.65 3.78 2w5hA1 PRO 215 HA -1.14 0.06 0.36 -0.51 4.44 3.20 2w5hA1 PRO 215 HB2 -1.80 0.07 -0.10 -0.04 2.28 0.41 2w5hA1 PRO 215 HB3 -2.00 0.02 0.04 -0.04 2.02 0.04 2w5hA1 PRO 215 HG2 -0.42 0.03 0.10 -0.04 2.03 1.69 2w5hA1 PRO 215 HG3 -0.78 0.03 0.06 -0.04 2.03 1.31 2w5hA1 PRO 215 HD2 -0.26 0.06 0.24 -0.04 3.68 3.67 2w5hA1 PRO 215 HD3 -0.43 0.14 0.18 -0.04 3.65 3.49 2w5hA1 PHE 216 H -0.11 0.16 -0.14 -0.55 8.34 7.70 2w5hA1 PHE 216 HA 0.00 0.19 0.89 -0.75 4.62 4.94 2w5hA1 PHE 216 HB2 0.08 0.02 0.02 -0.04 3.15 3.23 2w5hA1 PHE 216 HB3 0.05 -0.05 -0.06 -0.04 3.06 2.96 2w5hA1 PHE 216 HD2 0.05 0.03 -0.09 -0.04 7.28 7.23 2w5hA1 PHE 216 HE2 -0.04 -0.03 -0.13 -0.04 7.38 7.14 2w5hA1 PHE 216 HZ 0.17 0.08 -0.14 -0.04 7.32 7.39 2w5hA1 THR 217 H 0.12 0.29 0.13 -0.55 8.28 8.27 2w5hA1 THR 217 HA 0.20 0.15 0.87 -0.75 4.39 4.85 2w5hA1 THR 217 HB -0.00 -0.04 -0.00 -0.04 4.32 4.23 2w5hA1 THR 217 HG23 0.06 0.03 -0.34 -0.04 1.22 0.92 2w5hA1 ALA 218 H -0.08 0.36 0.18 -0.55 8.40 8.31 2w5hA1 ALA 218 HA -0.18 0.13 0.57 -0.75 4.34 4.10 2w5hA1 ALA 218 HB3 -0.04 0.02 -0.19 -0.04 1.41 1.17 2w5hA1 PHE 219 H 0.03 0.16 0.13 -0.55 8.34 8.10 2w5hA1 PHE 219 HA 0.01 0.26 0.85 -0.75 4.62 4.98 2w5hA1 PHE 219 HB2 0.01 -0.02 0.10 -0.04 3.15 3.20 2w5hA1 PHE 219 HB3 0.01 0.03 0.20 -0.04 3.06 3.26 2w5hA1 PHE 219 HD2 0.03 0.01 0.02 -0.04 7.28 7.29 2w5hA1 PHE 219 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 2w5hA1 PHE 219 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 2w5hA1 SER 220 H 0.01 0.13 -0.21 -0.55 8.46 7.85 2w5hA1 SER 220 HA -0.00 0.24 0.64 -0.75 4.49 4.62 2w5hA1 SER 220 HB2 0.04 0.25 -0.01 -0.04 3.95 4.19 2w5hA1 SER 220 HB3 0.05 -0.07 -0.05 -0.04 3.93 3.82 2w5hA1 GLN 221 H -0.06 0.31 0.13 -0.55 8.47 8.31 2w5hA1 GLN 221 HA -0.09 0.12 0.33 -0.75 4.36 3.96 2w5hA1 GLN 221 HB2 -0.11 0.12 0.11 -0.04 2.15 2.23 2w5hA1 GLN 221 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 2w5hA1 GLN 221 HG2 -0.06 -0.01 -0.04 -0.04 2.40 2.25 2w5hA1 GLN 221 HG3 -0.09 -0.02 0.09 -0.04 2.39 2.33 2w5hA1 GLN 221 HE21 -0.05 0.08 0.02 -0.04 6.97 6.99 2w5hA1 GLN 221 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.58 2w5hA1 LYS 222 H -0.03 0.06 -0.25 -0.55 8.42 7.65 2w5hA1 LYS 222 HA -0.03 0.22 0.55 -0.75 4.32 4.31 2w5hA1 LYS 222 HB2 -0.01 0.09 0.05 -0.04 1.87 1.95 2w5hA1 LYS 222 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 2w5hA1 LYS 222 HG2 -0.00 -0.02 -0.34 -0.04 1.46 1.05 2w5hA1 LYS 222 HG3 -0.01 0.06 0.00 -0.04 1.46 1.47 2w5hA1 LYS 222 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2w5hA1 LYS 222 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 2w5hA1 LYS 222 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2w5hA1 LYS 222 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 2w5hA1 GLU 223 H -0.01 0.06 -0.22 -0.55 8.60 7.89 2w5hA1 GLU 223 HA 0.00 0.00 0.49 -0.75 4.29 4.03 2w5hA1 GLU 223 HB2 0.02 0.00 0.07 -0.04 2.09 2.13 2w5hA1 GLU 223 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 2w5hA1 GLU 223 HG2 0.02 0.00 -0.02 -0.04 2.34 2.31 2w5hA1 GLU 223 HG3 0.03 -0.11 0.05 -0.04 2.34 2.27 2w5hA1 LEU 224 H -0.03 0.43 -0.20 -0.55 8.37 8.02 2w5hA1 LEU 224 HA -0.01 0.09 0.27 -0.75 4.35 3.95 2w5hA1 LEU 224 HB2 -0.08 -0.06 -0.08 -0.04 1.64 1.37 2w5hA1 LEU 224 HB3 -0.08 0.08 0.06 -0.04 1.64 1.66 2w5hA1 LEU 224 HG -0.06 0.09 -0.29 -0.04 1.64 1.34 2w5hA1 LEU 224 HD13 0.06 -0.00 -0.23 -0.04 0.93 0.71 2w5hA1 LEU 224 HD23 -0.21 0.00 -0.27 -0.04 0.89 0.37 2w5hA1 ALA 225 H -0.05 0.42 -0.22 -0.55 8.40 8.01 2w5hA1 ALA 225 HA -0.10 0.10 0.39 -0.75 4.34 3.97 2w5hA1 ALA 225 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2w5hA1 GLY 226 H -0.03 0.32 -0.30 -0.55 8.43 7.87 2w5hA1 GLY 226 HA2 -0.03 0.04 0.41 -0.51 4.01 3.91 2w5hA1 GLY 226 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 2w5hA1 LYS 227 H -0.01 0.44 -0.15 -0.55 8.42 8.15 2w5hA1 LYS 227 HA 0.06 -0.01 0.44 -0.75 4.32 4.05 2w5hA1 LYS 227 HB2 0.06 0.09 0.13 -0.04 1.87 2.11 2w5hA1 LYS 227 HB3 0.24 0.02 0.05 -0.04 1.79 2.05 2w5hA1 LYS 227 HG2 0.05 -0.05 0.12 -0.04 1.46 1.53 2w5hA1 LYS 227 HG3 0.05 -0.06 -0.03 -0.04 1.46 1.38 2w5hA1 LYS 227 HD2 0.14 0.02 0.09 -0.04 1.69 1.90 2w5hA1 LYS 227 HD3 0.08 -0.04 0.05 -0.04 1.68 1.73 2w5hA1 LYS 227 HE2 0.05 -0.10 0.04 -0.04 2.99 2.94 2w5hA1 LYS 227 HE3 0.03 -0.03 0.08 -0.04 2.99 3.03 2w5hA1 ILE 228 H -0.18 0.61 -0.11 -0.55 8.25 8.02 2w5hA1 ILE 228 HA -1.16 0.02 0.39 -0.75 4.18 2.68 2w5hA1 ILE 228 HB -0.23 0.05 0.10 -0.04 1.89 1.77 2w5hA1 ILE 228 HG12 -0.58 -0.01 -0.02 -0.04 1.49 0.84 2w5hA1 ILE 228 HG13 -0.28 -0.02 -0.00 -0.04 1.21 0.86 2w5hA1 ILE 228 HG23 -0.31 0.02 -0.19 -0.04 0.93 0.41 2w5hA1 ILE 228 HD13 -0.05 0.06 -0.10 -0.04 0.88 0.74 2w5hA1 ARG 229 H -0.12 0.46 -0.26 -0.55 8.46 7.98 2w5hA1 ARG 229 HA -0.11 0.02 0.44 -0.75 4.34 3.94 2w5hA1 ARG 229 HB2 -0.06 0.11 0.17 -0.04 1.90 2.07 2w5hA1 ARG 229 HB3 -0.05 -0.07 -0.01 -0.04 1.80 1.62 2w5hA1 ARG 229 HG2 -0.10 -0.04 0.04 -0.04 1.67 1.53 2w5hA1 ARG 229 HG3 -0.12 0.05 0.02 -0.04 1.67 1.58 2w5hA1 ARG 229 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.06 2w5hA1 ARG 229 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.05 2w5hA1 GLU 230 H -0.01 0.39 -0.15 -0.55 8.60 8.28 2w5hA1 GLU 230 HA 0.03 0.02 0.61 -0.75 4.29 4.19 2w5hA1 GLU 230 HB2 0.06 0.14 0.19 -0.04 2.09 2.44 2w5hA1 GLU 230 HB3 0.06 -0.07 0.01 -0.04 1.99 1.95 2w5hA1 GLU 230 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 2w5hA1 GLU 230 HG3 0.03 -0.07 0.02 -0.04 2.34 2.28 2w5hA1 GLY 231 H 0.11 0.33 -0.22 -0.55 8.43 8.09 2w5hA1 GLY 231 HA2 0.48 0.09 0.27 -0.51 4.01 4.33 2w5hA1 GLY 231 HA3 0.26 -0.00 0.35 -0.51 4.01 4.10 2w5hA1 LYS 232 H 0.33 0.16 -0.07 -0.55 8.42 8.29 2w5hA1 LYS 232 HA -0.21 0.19 0.94 -0.75 4.32 4.48 2w5hA1 LYS 232 HB2 0.07 -0.05 0.01 -0.04 1.87 1.85 2w5hA1 LYS 232 HB3 -0.04 -0.02 -0.06 -0.04 1.79 1.62 2w5hA1 LYS 232 HG2 -0.06 0.00 -0.06 -0.04 1.46 1.30 2w5hA1 LYS 232 HG3 0.02 0.17 -0.35 -0.04 1.46 1.26 2w5hA1 LYS 232 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.59 2w5hA1 LYS 232 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 2w5hA1 LYS 232 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2w5hA1 LYS 232 HE3 0.01 0.06 -0.02 -0.04 2.99 3.00 2w5hA1 PHE 233 H -0.64 0.31 0.19 -0.55 8.34 7.64 2w5hA1 PHE 233 HA -0.18 0.14 0.73 -0.75 4.62 4.56 2w5hA1 PHE 233 HB2 -0.53 0.03 0.07 -0.04 3.15 2.68 2w5hA1 PHE 233 HB3 -0.83 0.10 -0.18 -0.04 3.06 2.11 2w5hA1 PHE 233 HD2 -0.13 0.17 -0.41 -0.04 7.28 6.87 2w5hA1 PHE 233 HE2 -0.06 0.06 -0.08 -0.04 7.38 7.26 2w5hA1 PHE 233 HZ -0.10 0.00 -0.01 -0.04 7.32 7.17 2w5hA1 ARG 234 H 0.13 0.17 0.13 -0.55 8.46 8.33 2w5hA1 ARG 234 HA 0.02 0.02 0.58 -0.75 4.34 4.22 2w5hA1 ARG 234 HB2 0.13 0.04 0.02 -0.04 1.90 2.06 2w5hA1 ARG 234 HB3 0.04 0.05 0.09 -0.04 1.80 1.93 2w5hA1 ARG 234 HG2 0.04 -0.03 -0.00 -0.04 1.67 1.63 2w5hA1 ARG 234 HG3 0.06 -0.00 0.04 -0.04 1.67 1.72 2w5hA1 ARG 234 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 2w5hA1 ARG 234 HD3 0.06 0.05 -0.01 -0.04 3.22 3.27 2w5hA1 ARG 235 H -0.01 0.03 0.14 -0.55 8.46 8.08 2w5hA1 ARG 235 HA 0.07 0.06 0.59 -0.75 4.34 4.30 2w5hA1 ARG 235 HB2 -0.06 -0.04 0.12 -0.04 1.90 1.88 2w5hA1 ARG 235 HB3 -0.23 -0.03 0.05 -0.04 1.80 1.55 2w5hA1 ARG 235 HG2 -0.20 0.16 -0.02 -0.04 1.67 1.56 2w5hA1 ARG 235 HG3 -0.07 -0.07 0.04 -0.04 1.67 1.53 2w5hA1 ARG 235 HD2 -0.07 -0.08 -0.02 -0.04 3.22 3.01 2w5hA1 ARG 235 HD3 -0.78 0.05 -0.10 -0.04 3.22 2.35 2w5hA1 ILE 236 H -0.14 0.03 0.09 -0.55 8.25 7.68 2w5hA1 ILE 236 HA -0.44 0.12 0.42 -0.75 4.18 3.53 2w5hA1 ILE 236 HB -0.49 0.02 0.05 -0.04 1.89 1.43 2w5hA1 ILE 236 HG12 -0.18 -0.10 0.02 -0.04 1.49 1.19 2w5hA1 ILE 236 HG13 -0.13 0.19 -0.24 -0.04 1.21 0.98 2w5hA1 ILE 236 HG23 -0.68 0.01 0.05 -0.04 0.93 0.27 2w5hA1 ILE 236 HD13 -0.30 -0.02 -0.13 -0.04 0.88 0.38 2w5hA1 PRO 237 HA -0.26 0.05 0.39 -0.51 4.44 4.11 2w5hA1 PRO 237 HB2 -0.36 -0.09 -0.01 -0.04 2.28 1.78 2w5hA1 PRO 237 HB3 -0.40 0.00 0.10 -0.04 2.02 1.68 2w5hA1 PRO 237 HG2 -0.89 0.24 0.05 -0.04 2.03 1.39 2w5hA1 PRO 237 HG3 -0.35 0.08 0.08 -0.04 2.03 1.79 2w5hA1 PRO 237 HD2 -0.26 0.05 -0.07 -0.04 3.68 3.36 2w5hA1 PRO 237 HD3 -0.32 0.15 0.08 -0.04 3.65 3.52 2w5hA1 TYR 238 H -0.04 0.13 0.16 -0.55 8.29 7.99 2w5hA1 TYR 238 HA -0.03 0.20 0.34 -0.75 4.56 4.31 2w5hA1 TYR 238 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.04 2w5hA1 TYR 238 HB3 -0.03 -0.00 0.08 -0.04 2.98 2.98 2w5hA1 TYR 238 HD2 -0.02 -0.02 0.04 -0.04 7.15 7.12 2w5hA1 TYR 238 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 2w5hA1 ARG 239 H -0.15 0.05 -0.33 -0.55 8.46 7.48 2w5hA1 ARG 239 HA -0.10 0.07 0.53 -0.75 4.34 4.08 2w5hA1 ARG 239 HB2 -0.36 -0.03 0.01 -0.04 1.90 1.48 2w5hA1 ARG 239 HB3 -0.15 -0.00 0.07 -0.04 1.80 1.67 2w5hA1 ARG 239 HG2 -0.29 -0.05 -0.02 -0.04 1.67 1.27 2w5hA1 ARG 239 HG3 -0.80 0.06 -0.14 -0.04 1.67 0.76 2w5hA1 ARG 239 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.05 2w5hA1 ARG 239 HD3 -0.39 0.06 -0.02 -0.04 3.22 2.83 2w5hA1 TYR 240 H -0.12 0.48 -0.37 -0.55 8.29 7.72 2w5hA1 TYR 240 HA -0.06 0.00 0.79 -0.75 4.56 4.54 2w5hA1 TYR 240 HB2 -0.16 0.18 -0.02 -0.04 3.06 3.01 2w5hA1 TYR 240 HB3 -0.11 -0.11 -0.01 -0.04 2.98 2.72 2w5hA1 TYR 240 HD2 -0.18 0.04 -0.02 -0.04 7.15 6.95 2w5hA1 TYR 240 HE2 -0.28 0.12 -0.06 -0.04 6.85 6.59 2w5hA1 SER 241 H 0.08 0.04 0.15 -0.55 8.46 8.19 2w5hA1 SER 241 HA 0.03 0.16 0.28 -0.75 4.49 4.21 2w5hA1 SER 241 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 2w5hA1 SER 241 HB3 0.03 0.13 0.16 -0.04 3.93 4.21 2w5hA1 ASP 242 H 0.03 0.19 0.19 -0.55 8.40 8.26 2w5hA1 ASP 242 HA 0.02 0.17 0.48 -0.75 4.63 4.55 2w5hA1 ASP 242 HB2 0.02 -0.04 0.15 -0.04 2.71 2.79 2w5hA1 ASP 242 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 2w5hA1 GLU 243 H 0.01 0.05 -0.17 -0.55 8.60 7.96 2w5hA1 GLU 243 HA 0.00 0.14 0.45 -0.75 4.29 4.12 2w5hA1 GLU 243 HB2 0.01 -0.06 0.05 -0.04 2.09 2.06 2w5hA1 GLU 243 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 2w5hA1 GLU 243 HG2 0.01 0.06 0.00 -0.04 2.34 2.38 2w5hA1 GLU 243 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 2w5hA1 LEU 244 H 0.00 0.06 -0.24 -0.55 8.37 7.64 2w5hA1 LEU 244 HA -0.05 0.06 0.39 -0.75 4.35 3.99 2w5hA1 LEU 244 HB2 -0.01 -0.08 0.07 -0.04 1.64 1.59 2w5hA1 LEU 244 HB3 -0.01 0.15 0.01 -0.04 1.64 1.75 2w5hA1 LEU 244 HG -0.16 0.06 -0.18 -0.04 1.64 1.32 2w5hA1 LEU 244 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.75 2w5hA1 LEU 244 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.78 2w5hA1 ASN 245 H -0.02 0.45 -0.30 -0.55 8.53 8.11 2w5hA1 ASN 245 HA -0.07 0.03 0.32 -0.75 4.76 4.28 2w5hA1 ASN 245 HB2 -0.05 0.08 0.01 -0.04 2.88 2.88 2w5hA1 ASN 245 HB3 -0.01 0.04 0.10 -0.04 2.79 2.87 2w5hA1 ASN 245 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 2w5hA1 ASN 245 HD22 0.01 0.02 -0.13 -0.04 7.74 7.60 2w5hA1 GLU 246 H -0.01 0.45 -0.28 -0.55 8.60 8.22 2w5hA1 GLU 246 HA 0.01 0.04 0.42 -0.75 4.29 4.00 2w5hA1 GLU 246 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2w5hA1 GLU 246 HB3 -0.00 0.08 0.19 -0.04 1.99 2.21 2w5hA1 GLU 246 HG2 0.00 0.00 -0.19 -0.04 2.34 2.12 2w5hA1 GLU 246 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 2w5hA1 ILE 247 H -0.03 0.44 -0.10 -0.55 8.25 8.01 2w5hA1 ILE 247 HA -0.02 0.05 0.37 -0.75 4.18 3.82 2w5hA1 ILE 247 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 2w5hA1 ILE 247 HG12 -0.04 -0.00 -0.01 -0.04 1.49 1.39 2w5hA1 ILE 247 HG13 -0.06 0.01 -0.19 -0.04 1.21 0.93 2w5hA1 ILE 247 HG23 -0.06 0.03 0.12 -0.04 0.93 0.97 2w5hA1 ILE 247 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.85 2w5hA1 ILE 248 H -0.07 0.49 -0.07 -0.55 8.25 8.04 2w5hA1 ILE 248 HA -0.13 0.00 0.46 -0.75 4.18 3.76 2w5hA1 ILE 248 HB -0.10 0.07 0.08 -0.04 1.89 1.89 2w5hA1 ILE 248 HG12 -0.15 -0.05 -0.01 -0.04 1.49 1.24 2w5hA1 ILE 248 HG13 -0.13 0.17 0.08 -0.04 1.21 1.29 2w5hA1 ILE 248 HG23 -0.18 0.00 -0.09 -0.04 0.93 0.62 2w5hA1 ILE 248 HD13 -0.23 -0.03 -0.18 -0.04 0.88 0.40 2w5hA1 THR 249 H -0.01 0.54 -0.25 -0.55 8.28 8.02 2w5hA1 THR 249 HA 0.10 0.04 0.37 -0.75 4.39 4.15 2w5hA1 THR 249 HB 0.06 0.06 0.15 -0.04 4.32 4.54 2w5hA1 THR 249 HG23 0.17 -0.02 -0.10 -0.04 1.22 1.23 2w5hA1 ARG 250 H -0.00 0.56 -0.15 -0.55 8.46 8.31 2w5hA1 ARG 250 HA 0.04 -0.00 0.43 -0.75 4.34 4.05 2w5hA1 ARG 250 HB2 0.01 0.10 0.16 -0.04 1.90 2.13 2w5hA1 ARG 250 HB3 0.00 0.03 0.12 -0.04 1.80 1.90 2w5hA1 ARG 250 HG2 0.02 -0.09 0.02 -0.04 1.67 1.58 2w5hA1 ARG 250 HG3 0.04 0.13 0.09 -0.04 1.67 1.88 2w5hA1 ARG 250 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2w5hA1 ARG 250 HD3 0.00 -0.08 0.01 -0.04 3.22 3.11 2w5hA1 MET 251 H -0.06 0.49 -0.12 -0.55 8.47 8.23 2w5hA1 MET 251 HA -0.00 -0.02 0.48 -0.75 4.52 4.23 2w5hA1 MET 251 HB2 -0.17 0.06 0.13 -0.04 2.15 2.13 2w5hA1 MET 251 HB3 -0.09 0.12 0.06 -0.04 2.03 2.08 2w5hA1 MET 251 HG2 -0.03 -0.06 0.03 -0.04 2.63 2.53 2w5hA1 MET 251 HG3 -0.06 0.25 0.06 -0.04 2.56 2.77 2w5hA1 MET 251 HE3 -0.07 -0.03 -0.10 -0.04 2.10 1.86 2w5hA1 LEU 252 H -0.16 0.34 -0.49 -0.55 8.37 7.51 2w5hA1 LEU 252 HA -0.80 0.08 0.68 -0.75 4.35 3.55 2w5hA1 LEU 252 HB2 -0.42 0.07 0.09 -0.04 1.64 1.34 2w5hA1 LEU 252 HB3 -0.69 -0.05 0.11 -0.04 1.64 0.97 2w5hA1 LEU 252 HG -0.61 0.07 -0.11 -0.04 1.64 0.95 2w5hA1 LEU 252 HD13 -1.20 -0.02 -0.15 -0.04 0.93 -0.48 2w5hA1 LEU 252 HD23 -1.34 -0.01 -0.12 -0.04 0.89 -0.62 2w5hA1 ASN 253 H 0.11 0.29 -0.62 -0.55 8.53 7.76 2w5hA1 ASN 253 HA 0.20 0.05 0.55 -0.75 4.76 4.81 2w5hA1 ASN 253 HB2 0.11 0.21 0.06 -0.04 2.88 3.22 2w5hA1 ASN 253 HB3 0.13 0.02 -0.06 -0.04 2.79 2.84 2w5hA1 ASN 253 HD21 0.08 -0.08 0.02 -0.04 7.03 7.01 2w5hA1 ASN 253 HD22 0.07 0.09 0.00 -0.04 7.74 7.87 2w5hA1 LEU 254 H 0.18 0.14 0.16 -0.55 8.37 8.31 2w5hA1 LEU 254 HA 0.13 0.13 0.43 -0.75 4.35 4.28 2w5hA1 LEU 254 HB2 0.06 -0.09 0.11 -0.04 1.64 1.67 2w5hA1 LEU 254 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 2w5hA1 LEU 254 HG 0.17 0.03 0.09 -0.04 1.64 1.89 2w5hA1 LEU 254 HD13 0.05 0.03 -0.08 -0.04 0.93 0.89 2w5hA1 LEU 254 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.95 2w5hA1 LYS 255 H -0.03 0.08 -0.17 -0.55 8.42 7.74 2w5hA1 LYS 255 HA -0.36 0.11 0.76 -0.75 4.32 4.08 2w5hA1 LYS 255 HB2 -0.48 0.05 0.10 -0.04 1.87 1.49 2w5hA1 LYS 255 HB3 -1.70 -0.15 -0.03 -0.04 1.79 -0.14 2w5hA1 LYS 255 HG2 -0.71 0.01 -0.01 -0.04 1.46 0.72 2w5hA1 LYS 255 HG3 -0.47 0.03 0.02 -0.04 1.46 1.00 2w5hA1 LYS 255 HD2 -0.09 -0.02 -0.14 -0.04 1.69 1.39 2w5hA1 LYS 255 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 2w5hA1 LYS 255 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 2w5hA1 LYS 255 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 2w5hA1 ASP 256 H -0.24 0.20 0.15 -0.55 8.40 7.96 2w5hA1 ASP 256 HA -0.04 0.20 0.41 -0.75 4.63 4.45 2w5hA1 ASP 256 HB2 -0.04 -0.07 -0.00 -0.04 2.71 2.56 2w5hA1 ASP 256 HB3 -0.08 0.04 0.07 -0.04 2.70 2.68 2w5hA1 TYR 257 H -0.51 0.03 -0.24 -0.55 8.29 7.03 2w5hA1 TYR 257 HA -0.02 0.13 0.41 -0.75 4.56 4.33 2w5hA1 TYR 257 HB2 -0.04 0.04 0.09 -0.04 3.06 3.10 2w5hA1 TYR 257 HB3 -0.06 -0.03 0.05 -0.04 2.98 2.90 2w5hA1 TYR 257 HD2 -0.21 0.03 -0.15 -0.04 7.15 6.78 2w5hA1 TYR 257 HE2 -0.32 0.03 -0.03 -0.04 6.85 6.49 2w5hA1 HIS 258 H -0.28 0.31 -0.46 -0.55 8.41 7.43 2w5hA1 HIS 258 HA 0.07 0.12 0.83 -0.75 4.63 4.90 2w5hA1 HIS 258 HB2 -0.07 0.05 0.06 -0.04 3.26 3.26 2w5hA1 HIS 258 HB3 0.01 0.01 0.06 -0.04 3.20 3.24 2w5hA1 HIS 258 HD2 0.18 0.14 -0.10 -0.04 6.97 7.14 2w5hA1 HIS 258 HE1 0.14 -0.01 -0.02 -0.04 7.75 7.83 2w5hA1 ARG 259 H 0.05 0.20 -0.13 -0.55 8.46 8.03 2w5hA1 ARG 259 HA 0.07 0.26 0.54 -0.75 4.34 4.46 2w5hA1 ARG 259 HB2 0.06 -0.03 0.11 -0.04 1.90 2.00 2w5hA1 ARG 259 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 2w5hA1 ARG 259 HG2 0.13 0.07 0.06 -0.04 1.67 1.89 2w5hA1 ARG 259 HG3 0.08 0.05 0.09 -0.04 1.67 1.84 2w5hA1 ARG 259 HD2 0.11 -0.12 0.13 -0.04 3.22 3.30 2w5hA1 ARG 259 HD3 0.23 0.09 0.11 -0.04 3.22 3.60 2w5hA1 PRO 260 HA 0.04 0.01 0.43 -0.51 4.44 4.41 2w5hA1 PRO 260 HB2 0.02 0.03 -0.11 -0.04 2.28 2.18 2w5hA1 PRO 260 HB3 0.02 -0.00 -0.03 -0.04 2.02 1.97 2w5hA1 PRO 260 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 2w5hA1 PRO 260 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2w5hA1 PRO 260 HD2 0.02 0.05 0.07 -0.04 3.68 3.78 2w5hA1 PRO 260 HD3 0.03 0.24 -0.18 -0.04 3.65 3.70 2w5hA1 SER 261 H 0.04 0.07 0.15 -0.55 8.46 8.17 2w5hA1 SER 261 HA 0.03 0.18 0.67 -0.75 4.49 4.62 2w5hA1 SER 261 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 2w5hA1 SER 261 HB3 0.03 0.15 0.13 -0.04 3.93 4.20 2w5hA1 VAL 262 H 0.06 0.18 0.10 -0.55 8.24 8.04 2w5hA1 VAL 262 HA 0.03 0.14 0.43 -0.75 4.13 3.98 2w5hA1 VAL 262 HB 0.08 -0.06 0.13 -0.04 2.12 2.23 2w5hA1 VAL 262 HG13 0.05 0.02 -0.21 -0.04 0.97 0.79 2w5hA1 VAL 262 HG23 0.09 0.02 0.04 -0.04 0.95 1.07 2w5hA1 GLU 263 H 0.04 0.08 -0.15 -0.55 8.60 8.03 2w5hA1 GLU 263 HA 0.04 0.12 0.41 -0.75 4.29 4.10 2w5hA1 GLU 263 HB2 0.03 -0.06 0.05 -0.04 2.09 2.07 2w5hA1 GLU 263 HB3 0.03 0.07 -0.05 -0.04 1.99 2.00 2w5hA1 GLU 263 HG2 0.03 0.05 0.00 -0.04 2.34 2.39 2w5hA1 GLU 263 HG3 0.04 0.05 0.00 -0.04 2.34 2.40 2w5hA1 GLU 264 H 0.03 0.03 -0.29 -0.55 8.60 7.83 2w5hA1 GLU 264 HA 0.02 0.08 0.34 -0.75 4.29 3.99 2w5hA1 GLU 264 HB2 0.03 -0.05 0.14 -0.04 2.09 2.17 2w5hA1 GLU 264 HB3 0.02 0.08 -0.00 -0.04 1.99 2.05 2w5hA1 GLU 264 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 2w5hA1 GLU 264 HG3 0.03 -0.08 0.00 -0.04 2.34 2.25 2w5hA1 ILE 265 H 0.02 0.41 -0.34 -0.55 8.25 7.79 2w5hA1 ILE 265 HA -0.00 0.03 0.42 -0.75 4.18 3.87 2w5hA1 ILE 265 HB 0.01 0.13 0.16 -0.04 1.89 2.15 2w5hA1 ILE 265 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.37 2w5hA1 ILE 265 HG13 0.01 0.11 -0.15 -0.04 1.21 1.13 2w5hA1 ILE 265 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2w5hA1 ILE 265 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.71 2w5hA1 LEU 266 H 0.02 0.46 -0.07 -0.55 8.37 8.23 2w5hA1 LEU 266 HA 0.02 0.03 0.34 -0.75 4.35 3.98 2w5hA1 LEU 266 HB2 0.05 0.04 0.05 -0.04 1.64 1.74 2w5hA1 LEU 266 HB3 0.08 -0.03 0.06 -0.04 1.64 1.71 2w5hA1 LEU 266 HG 0.03 0.24 0.09 -0.04 1.64 1.95 2w5hA1 LEU 266 HD13 0.07 -0.04 -0.08 -0.04 0.93 0.84 2w5hA1 LEU 266 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2w5hA1 GLU 267 H 0.03 0.27 -0.51 -0.55 8.60 7.84 2w5hA1 GLU 267 HA 0.04 0.07 0.58 -0.75 4.29 4.22 2w5hA1 GLU 267 HB2 0.02 0.08 0.04 -0.04 2.09 2.19 2w5hA1 GLU 267 HB3 0.02 -0.08 0.10 -0.04 1.99 2.00 2w5hA1 GLU 267 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 2w5hA1 GLU 267 HG3 0.03 0.19 0.01 -0.04 2.34 2.53 2w5hA1 ASN 268 H 0.02 0.47 -0.41 -0.55 8.53 8.05 2w5hA1 ASN 268 HA 0.02 0.08 0.53 -0.75 4.76 4.63 2w5hA1 ASN 268 HB2 -0.00 0.14 0.19 -0.04 2.88 3.17 2w5hA1 ASN 268 HB3 -0.01 -0.02 0.15 -0.04 2.79 2.87 2w5hA1 ASN 268 HD21 -0.00 -0.06 0.03 -0.04 7.03 6.95 2w5hA1 ASN 268 HD22 -0.00 0.08 0.04 -0.04 7.74 7.83 2w5hA1 PRO 269 HA 0.04 0.15 0.35 -0.51 4.44 4.46 2w5hA1 PRO 269 HB2 0.03 -0.05 -0.02 -0.04 2.28 2.19 2w5hA1 PRO 269 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 2w5hA1 PRO 269 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 2w5hA1 PRO 269 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 2w5hA1 PRO 269 HD2 0.01 0.01 0.21 -0.04 3.68 3.88 2w5hA1 PRO 269 HD3 0.02 0.28 0.31 -0.04 3.65 4.22 2w5hA1 LEU 270 H 0.02 0.04 -0.49 -0.55 8.37 7.39 2w5hA1 LEU 270 HA 0.05 0.03 0.44 -0.75 4.35 4.11 2w5hA1 LEU 270 HB2 -0.03 0.06 -0.04 -0.04 1.64 1.59 2w5hA1 LEU 270 HB3 -0.06 -0.01 -0.09 -0.04 1.64 1.44 2w5hA1 LEU 270 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 2w5hA1 LEU 270 HD13 -0.03 -0.03 -0.24 -0.04 0.93 0.59 2w5hA1 LEU 270 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2w5hA1 ILE 271 H 0.04 0.55 -0.24 -0.55 8.25 8.04 2w5hA1 ILE 271 HA 0.08 -0.04 0.47 -0.75 4.18 3.94 2w5hA1 ILE 271 HB 0.05 0.27 0.15 -0.04 1.89 2.31 2w5hA1 ILE 271 HG12 -0.11 -0.05 -0.10 -0.04 1.49 1.18 2w5hA1 ILE 271 HG13 -0.03 -0.07 -0.02 -0.04 1.21 1.04 2w5hA1 ILE 271 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.81 2w5hA1 ILE 271 HD13 -0.06 0.00 -0.13 -0.04 0.88 0.65 2w5hA1 LEU 272 H 0.65 0.10 0.20 -0.55 8.37 8.78 2w5hA1 LEU 272 HA 0.12 0.26 0.84 -0.75 4.35 4.82 2w5hA1 LEU 272 HB2 -0.14 -0.05 0.04 -0.04 1.64 1.45 2w5hA1 LEU 272 HB3 0.12 -0.12 0.13 -0.04 1.64 1.73 2w5hA1 LEU 272 HG 0.19 0.16 -0.34 -0.04 1.64 1.61 2w5hA1 LEU 272 HD13 0.18 -0.02 -0.01 -0.04 0.93 1.04 2w5hA1 LEU 272 HD23 0.09 0.05 -0.08 -0.04 0.89 0.91 2w5hA1 GLU 273 H 0.07 0.17 0.15 -0.55 8.60 8.44 2w5hA1 GLU 273 HA -0.08 0.12 0.33 -0.75 4.29 3.90 2w5hA1 GLU 273 HB2 0.00 0.02 0.16 -0.04 2.09 2.23 2w5hA1 GLU 273 HB3 0.07 -0.03 0.10 -0.04 1.99 2.10 2w5hA1 GLU 273 HG2 -0.14 0.02 0.05 -0.04 2.34 2.23 2w5hA1 GLU 273 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 2w5hA1 HIS 274 H 0.18 0.04 -0.13 -0.55 8.41 7.95 2w5hA1 HIS 274 HA 0.29 0.15 0.32 -0.75 4.63 4.63 2w5hA1 HIS 274 HB2 -0.08 0.05 0.09 -0.04 3.26 3.28 2w5hA1 HIS 274 HB3 -0.06 -0.05 0.08 -0.04 3.20 3.13 2w5hA1 HIS 274 HD2 -0.09 0.03 -0.14 -0.04 6.97 6.72 2w5hA1 HIS 274 HE1 -0.23 0.03 -0.02 -0.04 7.75 7.49 2w5hA1 HIS 275 H -0.35 0.23 -0.50 -0.55 8.41 7.24 2w5hA1 HIS 275 HA -0.13 0.08 0.66 -0.75 4.63 4.49 2w5hA1 HIS 275 HB2 -0.15 0.15 0.03 -0.04 3.26 3.26 2w5hA1 HIS 275 HB3 -0.17 0.00 -0.07 -0.04 3.20 2.92 2w5hA1 HIS 275 HD2 -0.14 0.10 -0.01 -0.04 6.97 6.88 2w5hA1 HIS 275 HE1 -0.00 0.20 0.12 -0.04 7.75 8.03 2w5hA1 HIS 276 H 0.26 0.46 -0.19 -0.55 8.41 8.40 2w5hA1 HIS 276 HA 0.01 0.01 0.54 -0.75 4.63 4.44 2w5hA1 HIS 276 HB2 -0.19 0.21 0.12 -0.04 3.26 3.36 2w5hA1 HIS 276 HB3 -0.14 -0.13 0.14 -0.04 3.20 3.03 2w5hA1 HIS 276 HD2 0.04 -0.05 0.00 -0.04 6.97 6.92 2w5hA1 HIS 276 HE1 0.03 0.03 -0.26 -0.04 7.75 7.50 2w5hA1 HIS 277 H 0.17 0.02 0.12 -0.55 8.41 8.18 2w5hA1 HIS 277 HA -0.02 0.09 0.37 -0.75 4.63 4.32 2w5hA1 HIS 277 HB2 0.08 -0.01 -0.00 -0.04 3.26 3.29 2w5hA1 HIS 277 HB3 0.08 0.00 0.07 -0.04 3.20 3.31 2w5hA1 HIS 277 HD2 0.04 0.00 0.05 -0.04 6.97 7.01 2w5hA1 HIS 277 HE1 0.05 0.00 -0.05 -0.04 7.75 7.71 2w5hA1 HIS 278 H 0.02 0.23 0.05 -0.55 8.41 8.16 2w5hA1 HIS 278 HA -0.06 0.08 0.52 -0.75 4.63 4.42 2w5hA1 HIS 278 HB2 -0.02 0.07 0.14 -0.04 3.26 3.41 2w5hA1 HIS 278 HB3 -0.01 -0.07 0.03 -0.04 3.20 3.11 2w5hA1 HIS 278 HD2 -0.04 -0.08 0.01 -0.04 6.97 6.81 2w5hA1 HIS 278 HE1 0.04 -0.08 -0.02 -0.04 7.75 7.65 2w5hA1 HIS 279 H 0.26 0.24 -0.05 -0.55 8.41 8.32 2w5hA1 HIS 279 HA 0.12 0.23 0.74 -0.75 4.63 4.96 2w5hA1 HIS 279 HB2 0.15 0.02 0.04 -0.04 3.26 3.43 2w5hA1 HIS 279 HB3 0.09 0.03 0.06 -0.04 3.20 3.33 2w5hA1 HIS 279 HD2 0.07 -0.02 0.00 -0.04 6.97 6.98 2w5hA1 HIS 279 HE1 -0.05 0.11 -0.03 -0.04 7.75 7.74