============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 3 1.000 -1.800 -14.786 17.212 -99.200 -91.000 PHE 9 1.000 -2.580 -5.825 18.027 -99.200 -91.000 HIS 21 0.900 -4.285 -10.111 19.279 -99.200 -91.000 TYR 22 0.840 -10.662 -7.035 17.132 -99.200 -91.000 HIS 23 0.900 -6.631 -14.039 17.243 -99.200 -91.000 HIS 37 0.900 -8.955 -14.802 27.153 -99.200 -91.000 TRP 46 1.040 -4.696 -19.111 17.151 -99.200 -91.000 TRP6 46 1.020 -6.228 -18.636 15.408 -99.200 -91.000 PHE 49 1.000 -13.288 -19.198 23.140 -99.200 -91.000 HIS 59 0.900 -22.243 -23.176 11.028 -99.200 -91.000 PHE 60 1.000 -23.180 -18.487 14.816 -99.200 -91.000 HIS 61 0.900 -17.907 -10.191 12.117 -99.200 -91.000 TYR 70 0.840 -6.086 -13.081 31.338 -99.200 -91.000 HIS 72 0.900 0.065 -11.336 21.062 -99.200 -91.000 HIS 79 0.900 -7.308 -5.415 36.919 -99.200 -91.000 PHE 82 1.000 -9.948 -9.343 34.040 -99.200 -91.000 TYR 85 0.840 -9.113 -3.390 33.204 -99.200 -91.000 PHE 94 1.000 -20.383 -5.620 22.098 -99.200 -91.000 PHE 117 1.000 -20.954 -5.808 26.698 -99.200 -91.000 TYR 121 0.840 -21.374 -1.421 29.498 -99.200 -91.000 PHE 141 1.000 -24.736 -28.835 48.262 -99.200 -91.000 PHE 155 1.000 2.442 -19.773 37.036 -99.200 -91.000 PHE 167 1.000 -4.334 -23.025 36.203 -99.200 -91.000 TYR 173 0.840 -13.093 -37.809 33.233 -99.200 -91.000 PHE 187 1.000 7.384 -21.559 33.489 -99.200 -91.000 PHE 206 1.000 -8.562 -12.018 42.771 -99.200 -91.000 PHE 211 1.000 -17.105 -6.613 48.676 -99.200 -91.000 TRP 217 1.040 -23.302 -14.954 44.120 -99.200 -91.000 TRP6 217 1.020 -24.654 -14.591 46.017 -99.200 -91.000 TYR 221 0.840 -32.887 -9.937 40.507 -99.200 -91.000 TRP 231 1.040 -20.364 -25.955 35.649 -99.200 -91.000 TRP6 231 1.020 -21.524 -23.893 35.744 -99.200 -91.000 HIS 256 0.900 -26.076 -30.647 27.019 -99.200 -91.000 PHE 258 1.000 -21.393 -31.443 26.737 -99.200 -91.000 HIS 263 0.900 -12.774 -24.022 34.330 -99.200 -91.000 TRP 264 1.040 -9.142 -25.576 30.069 -99.200 -91.000 TRP6 264 1.020 -6.956 -26.189 29.417 -99.200 -91.000 PHE 270 1.000 -13.226 -31.432 18.913 -99.200 -91.000 PHE 273 1.000 -18.454 -24.325 23.241 -99.200 -91.000 PHE 280 1.000 -28.773 -20.436 23.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wudA1 LEU 7 HA 0.12 -0.05 0.22 -0.75 4.35 3.88 2wudA1 LEU 7 HB2 0.12 -0.01 0.09 -0.04 1.64 1.79 2wudA1 LEU 7 HB3 0.27 -0.06 -0.07 -0.04 1.64 1.75 2wudA1 LEU 7 HG 0.13 -0.04 -0.06 -0.04 1.64 1.63 2wudA1 LEU 7 HD13 0.09 0.00 0.03 -0.04 0.93 1.01 2wudA1 LEU 7 HD23 0.05 0.00 0.01 -0.04 0.89 0.92 2wudA1 THR 8 H 0.05 0.16 0.15 -0.55 8.28 8.09 2wudA1 THR 8 HA 0.24 0.22 0.81 -0.75 4.39 4.90 2wudA1 THR 8 HB 0.01 -0.07 0.15 -0.04 4.32 4.36 2wudA1 THR 8 HG23 0.07 0.07 -0.14 -0.04 1.22 1.17 2wudA1 PHE 9 H -0.34 0.20 0.13 -0.55 8.34 7.78 2wudA1 PHE 9 HA -1.91 0.08 0.40 -0.75 4.62 2.44 2wudA1 PHE 9 HB2 -1.24 0.02 0.12 -0.04 3.15 2.02 2wudA1 PHE 9 HB3 -0.44 -0.01 0.15 -0.04 3.06 2.71 2wudA1 PHE 9 HD2 -0.38 0.00 -0.24 -0.04 7.28 6.61 2wudA1 PHE 9 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 2wudA1 PHE 9 HZ -0.12 0.01 -0.04 -0.04 7.32 7.14 2wudA1 GLU 10 H -0.04 0.05 -0.17 -0.55 8.60 7.89 2wudA1 GLU 10 HA 0.07 0.11 0.27 -0.75 4.29 3.99 2wudA1 GLU 10 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 2wudA1 GLU 10 HB3 -0.01 0.10 0.00 -0.04 1.99 2.04 2wudA1 GLU 10 HG2 -0.03 0.06 0.01 -0.04 2.34 2.35 2wudA1 GLU 10 HG3 0.03 0.02 -0.00 -0.04 2.34 2.35 2wudA1 SER 11 H -0.07 -0.03 -0.18 -0.55 8.46 7.63 2wudA1 SER 11 HA -0.04 0.12 0.41 -0.75 4.49 4.22 2wudA1 SER 11 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 2wudA1 SER 11 HB3 -0.01 -0.09 0.12 -0.04 3.93 3.91 2wudA1 THR 12 H -0.16 0.20 -0.32 -0.55 8.28 7.46 2wudA1 THR 12 HA -0.06 0.29 0.84 -0.75 4.39 4.71 2wudA1 THR 12 HB 0.08 -0.10 0.08 -0.04 4.32 4.34 2wudA1 THR 12 HG23 0.10 -0.02 -0.04 -0.04 1.22 1.22 2wudA1 SER 13 H -0.24 0.12 -0.09 -0.55 8.46 7.71 2wudA1 SER 13 HA -0.85 0.04 0.56 -0.75 4.49 3.48 2wudA1 SER 13 HB2 -0.31 0.00 0.13 -0.04 3.95 3.73 2wudA1 SER 13 HB3 -0.14 0.08 0.15 -0.04 3.93 3.98 2wudA1 ARG 14 H -1.03 0.52 0.51 -0.55 8.46 7.91 2wudA1 ARG 14 HA -0.34 0.10 0.71 -0.75 4.34 4.05 2wudA1 ARG 14 HB2 -2.07 -0.09 -0.06 -0.04 1.90 -0.36 2wudA1 ARG 14 HB3 -0.63 0.02 0.06 -0.04 1.80 1.20 2wudA1 ARG 14 HG2 -0.47 0.20 -0.54 -0.04 1.67 0.81 2wudA1 ARG 14 HG3 -0.43 -0.08 -0.13 -0.04 1.67 0.99 2wudA1 ARG 14 HD2 -0.14 -0.06 0.02 -0.04 3.22 3.00 2wudA1 ARG 14 HD3 -0.19 0.15 0.07 -0.04 3.22 3.21 2wudA1 PHE 15 H -0.02 0.23 0.21 -0.55 8.34 8.21 2wudA1 PHE 15 HA -0.00 0.30 1.02 -0.75 4.62 5.18 2wudA1 PHE 15 HB2 -0.01 -0.03 0.06 -0.04 3.15 3.14 2wudA1 PHE 15 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.05 2wudA1 PHE 15 HD2 0.04 0.01 -0.14 -0.04 7.28 7.15 2wudA1 PHE 15 HE2 0.01 0.09 -0.06 -0.04 7.38 7.38 2wudA1 PHE 15 HZ -0.19 -0.04 -0.03 -0.04 7.32 7.02 2wudA1 ALA 16 H 0.28 0.65 0.35 -0.55 8.40 9.13 2wudA1 ALA 16 HA 0.16 0.13 0.62 -0.75 4.34 4.49 2wudA1 ALA 16 HB3 0.17 0.03 -0.03 -0.04 1.41 1.55 2wudA1 GLU 17 H 0.08 0.21 0.12 -0.55 8.60 8.47 2wudA1 GLU 17 HA 0.08 0.24 1.10 -0.75 4.29 4.95 2wudA1 GLU 17 HB2 0.05 -0.03 -0.00 -0.04 2.09 2.07 2wudA1 GLU 17 HB3 0.04 0.02 0.14 -0.04 1.99 2.15 2wudA1 GLU 17 HG2 0.04 0.05 -0.20 -0.04 2.34 2.20 2wudA1 GLU 17 HG3 0.05 -0.05 -0.13 -0.04 2.34 2.16 2wudA1 VAL 18 H 0.05 0.66 0.29 -0.55 8.24 8.70 2wudA1 VAL 18 HA 0.03 0.21 0.90 -0.75 4.13 4.51 2wudA1 VAL 18 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 2wudA1 VAL 18 HG13 0.02 0.03 -0.34 -0.04 0.97 0.63 2wudA1 VAL 18 HG23 0.01 0.05 -0.07 -0.04 0.95 0.90 2wudA1 ASP 19 H 0.02 0.20 0.11 -0.55 8.40 8.19 2wudA1 ASP 19 HA 0.03 0.24 0.82 -0.75 4.63 4.97 2wudA1 ASP 19 HB2 0.02 0.02 -0.09 -0.04 2.71 2.63 2wudA1 ASP 19 HB3 0.02 0.04 0.14 -0.04 2.70 2.86 2wudA1 VAL 20 H 0.05 0.78 0.01 -0.55 8.24 8.54 2wudA1 VAL 20 HA 0.06 0.11 0.72 -0.75 4.13 4.26 2wudA1 VAL 20 HB 0.11 0.03 0.07 -0.04 2.12 2.30 2wudA1 VAL 20 HG13 0.18 -0.00 -0.07 -0.04 0.97 1.03 2wudA1 VAL 20 HG23 -0.01 -0.00 -0.37 -0.04 0.95 0.53 2wudA1 ASP 21 H 0.05 0.14 -0.02 -0.55 8.40 8.03 2wudA1 ASP 21 HA 0.04 -0.01 0.28 -0.75 4.63 4.19 2wudA1 ASP 21 HB2 0.07 0.21 0.05 -0.04 2.71 2.99 2wudA1 ASP 21 HB3 0.04 -0.01 0.24 -0.04 2.70 2.92 2wudA1 GLY 22 H 0.04 -0.04 -0.23 -0.55 8.43 7.65 2wudA1 GLY 22 HA2 0.03 -0.01 0.26 -0.51 4.01 3.78 2wudA1 GLY 22 HA3 0.04 0.25 0.79 -0.51 4.01 4.57 2wudA1 PRO 23 HA 0.04 0.15 0.38 -0.51 4.44 4.50 2wudA1 PRO 23 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 2wudA1 PRO 23 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 2wudA1 PRO 23 HG2 0.02 0.03 0.06 -0.04 2.03 2.11 2wudA1 PRO 23 HG3 0.02 0.04 0.04 -0.04 2.03 2.10 2wudA1 PRO 23 HD2 0.03 0.14 0.18 -0.04 3.68 3.99 2wudA1 PRO 23 HD3 0.03 0.07 0.18 -0.04 3.65 3.89 2wudA1 LEU 24 H 0.05 0.61 0.34 -0.55 8.37 8.83 2wudA1 LEU 24 HA 0.08 0.08 0.80 -0.75 4.35 4.55 2wudA1 LEU 24 HB2 0.08 0.13 -0.07 -0.04 1.64 1.75 2wudA1 LEU 24 HB3 0.04 -0.05 0.06 -0.04 1.64 1.65 2wudA1 LEU 24 HG 0.05 0.01 -0.24 -0.04 1.64 1.42 2wudA1 LEU 24 HD13 0.14 -0.01 0.05 -0.04 0.93 1.07 2wudA1 LEU 24 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 2wudA1 LYS 25 H 0.09 0.12 0.15 -0.55 8.42 8.22 2wudA1 LYS 25 HA 0.12 0.25 0.93 -0.75 4.32 4.87 2wudA1 LYS 25 HB2 0.07 -0.01 0.07 -0.04 1.87 1.96 2wudA1 LYS 25 HB3 0.11 -0.07 0.17 -0.04 1.79 1.96 2wudA1 LYS 25 HG2 0.34 0.02 -0.29 -0.04 1.46 1.49 2wudA1 LYS 25 HG3 0.16 0.02 -0.06 -0.04 1.46 1.54 2wudA1 LYS 25 HD2 -0.26 0.01 -0.07 -0.04 1.69 1.33 2wudA1 LYS 25 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.49 2wudA1 LYS 25 HE2 0.07 -0.09 -0.03 -0.04 2.99 2.90 2wudA1 LYS 25 HE3 0.20 0.20 -0.04 -0.04 2.99 3.31 2wudA1 LEU 26 H 0.17 0.91 0.48 -0.55 8.37 9.39 2wudA1 LEU 26 HA 0.17 0.09 1.05 -0.75 4.35 4.90 2wudA1 LEU 26 HB2 0.11 0.01 0.12 -0.04 1.64 1.84 2wudA1 LEU 26 HB3 0.11 0.05 -0.08 -0.04 1.64 1.68 2wudA1 LEU 26 HG 0.04 -0.02 -0.21 -0.04 1.64 1.41 2wudA1 LEU 26 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 2wudA1 LEU 26 HD23 0.03 0.02 0.01 -0.04 0.89 0.92 2wudA1 HIS 27 H 0.26 0.12 0.13 -0.55 8.41 8.37 2wudA1 HIS 27 HA -0.34 0.34 1.10 -0.75 4.63 4.98 2wudA1 HIS 27 HB2 0.07 0.20 -0.21 -0.04 3.26 3.28 2wudA1 HIS 27 HB3 0.07 -0.22 0.02 -0.04 3.20 3.03 2wudA1 HIS 27 HD2 -2.05 0.09 0.02 -0.04 6.97 4.99 2wudA1 HIS 27 HE1 -0.69 -0.09 -0.05 -0.04 7.75 6.88 2wudA1 TYR 28 H -0.97 0.75 0.37 -0.55 8.29 7.88 2wudA1 TYR 28 HA -0.35 0.02 0.69 -0.75 4.56 4.18 2wudA1 TYR 28 HB2 -0.15 0.01 -0.17 -0.04 3.06 2.71 2wudA1 TYR 28 HB3 -0.14 -0.01 -0.20 -0.04 2.98 2.59 2wudA1 TYR 28 HD2 -0.15 0.01 -0.44 -0.04 7.15 6.54 2wudA1 TYR 28 HE2 -0.07 0.02 -0.30 -0.04 6.85 6.45 2wudA1 HIS 29 H 0.08 0.50 0.27 -0.55 8.41 8.71 2wudA1 HIS 29 HA -0.31 0.45 0.88 -0.75 4.63 4.89 2wudA1 HIS 29 HB2 0.06 -0.10 0.08 -0.04 3.26 3.27 2wudA1 HIS 29 HB3 0.05 0.06 -0.09 -0.04 3.20 3.17 2wudA1 HIS 29 HD2 -0.00 0.02 -0.06 -0.04 6.97 6.88 2wudA1 HIS 29 HE1 -2.24 -0.02 0.01 -0.04 7.75 5.46 2wudA1 GLU 30 H -0.07 0.68 0.30 -0.55 8.60 8.96 2wudA1 GLU 30 HA 0.03 0.41 1.11 -0.75 4.29 5.08 2wudA1 GLU 30 HB2 0.12 -0.04 -0.05 -0.04 2.09 2.08 2wudA1 GLU 30 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 2wudA1 GLU 30 HG2 0.14 -0.08 -0.22 -0.04 2.34 2.14 2wudA1 GLU 30 HG3 0.13 0.09 -0.00 -0.04 2.34 2.52 2wudA1 ALA 31 H 0.01 0.65 0.33 -0.55 8.40 8.85 2wudA1 ALA 31 HA 0.07 0.11 0.62 -0.75 4.34 4.39 2wudA1 ALA 31 HB3 0.08 -0.00 -0.04 -0.04 1.41 1.41 2wudA1 GLY 32 H 0.06 0.13 0.19 -0.55 8.43 8.26 2wudA1 GLY 32 HA2 0.04 0.09 0.36 -0.51 4.01 3.99 2wudA1 GLY 32 HA3 0.08 0.41 0.66 -0.51 4.01 4.65 2wudA1 VAL 33 H 0.10 -0.03 -0.26 -0.55 8.24 7.49 2wudA1 VAL 33 HA -0.03 0.09 0.45 -0.75 4.13 3.88 2wudA1 VAL 33 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 2wudA1 VAL 33 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 2wudA1 VAL 33 HG23 0.09 0.00 -0.08 -0.04 0.95 0.92 2wudA1 GLY 34 H -0.13 0.19 0.12 -0.55 8.43 8.07 2wudA1 GLY 34 HA2 -0.05 -0.04 0.31 -0.51 4.01 3.72 2wudA1 GLY 34 HA3 -0.03 0.14 0.75 -0.51 4.01 4.36 2wudA1 ASN 35 H 0.01 0.53 -0.31 -0.55 8.53 8.21 2wudA1 ASN 35 HA -0.01 0.05 0.65 -0.75 4.76 4.70 2wudA1 ASN 35 HB2 0.09 0.20 -0.34 -0.04 2.88 2.79 2wudA1 ASN 35 HB3 0.04 -0.04 -0.22 -0.04 2.79 2.53 2wudA1 ASN 35 HD21 -0.04 0.04 -0.16 -0.04 7.03 6.82 2wudA1 ASN 35 HD22 0.03 0.29 -0.20 -0.04 7.74 7.81 2wudA1 ASP 36 H 0.01 0.13 0.14 -0.55 8.40 8.14 2wudA1 ASP 36 HA -0.00 0.11 0.33 -0.75 4.63 4.31 2wudA1 ASP 36 HB2 0.02 -0.00 0.16 -0.04 2.71 2.84 2wudA1 ASP 36 HB3 0.01 -0.00 0.04 -0.04 2.70 2.71 2wudA1 GLN 37 H 0.11 0.11 0.01 -0.55 8.47 8.15 2wudA1 GLN 37 HA 0.08 0.14 0.79 -0.75 4.36 4.62 2wudA1 GLN 37 HB2 0.14 -0.04 0.09 -0.04 2.15 2.30 2wudA1 GLN 37 HB3 0.37 0.02 0.19 -0.04 2.02 2.57 2wudA1 GLN 37 HG2 0.19 0.09 0.02 -0.04 2.40 2.66 2wudA1 GLN 37 HG3 0.10 0.05 -0.30 -0.04 2.39 2.19 2wudA1 GLN 37 HE21 0.01 -0.02 0.19 -0.04 6.97 7.11 2wudA1 GLN 37 HE22 0.01 0.38 0.17 -0.04 7.69 8.21 2wudA1 THR 38 H 0.07 0.17 0.23 -0.55 8.28 8.20 2wudA1 THR 38 HA 0.10 0.23 0.77 -0.75 4.39 4.74 2wudA1 THR 38 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 2wudA1 THR 38 HG23 -0.17 -0.00 -0.15 -0.04 1.22 0.86 2wudA1 VAL 39 H -0.11 0.73 0.32 -0.55 8.24 8.63 2wudA1 VAL 39 HA -0.15 0.29 0.76 -0.75 4.13 4.28 2wudA1 VAL 39 HB -0.21 -0.12 -0.09 -0.04 2.12 1.65 2wudA1 VAL 39 HG13 -0.24 -0.01 -0.26 -0.04 0.97 0.42 2wudA1 VAL 39 HG23 -0.59 0.03 -0.29 -0.04 0.95 0.07 2wudA1 VAL 40 H -0.11 0.63 0.23 -0.55 8.24 8.44 2wudA1 VAL 40 HA -0.16 0.28 1.10 -0.75 4.13 4.60 2wudA1 VAL 40 HB -0.05 0.06 0.13 -0.04 2.12 2.22 2wudA1 VAL 40 HG13 -0.09 -0.03 -0.19 -0.04 0.97 0.62 2wudA1 VAL 40 HG23 -0.22 0.01 -0.10 -0.04 0.95 0.59 2wudA1 LEU 41 H -0.14 0.63 0.36 -0.55 8.37 8.68 2wudA1 LEU 41 HA -0.16 0.30 1.13 -0.75 4.35 4.87 2wudA1 LEU 41 HB2 -0.37 -0.14 0.05 -0.04 1.64 1.14 2wudA1 LEU 41 HB3 -1.05 -0.04 -0.05 -0.04 1.64 0.46 2wudA1 LEU 41 HG -0.27 0.04 -0.22 -0.04 1.64 1.15 2wudA1 LEU 41 HD13 -0.71 -0.02 -0.16 -0.04 0.93 -0.01 2wudA1 LEU 41 HD23 -0.25 0.01 -0.38 -0.04 0.89 0.23 2wudA1 LEU 42 H 0.06 0.90 0.41 -0.55 8.37 9.20 2wudA1 LEU 42 HA 0.04 0.17 0.98 -0.75 4.35 4.79 2wudA1 LEU 42 HB2 0.01 -0.03 0.12 -0.04 1.64 1.69 2wudA1 LEU 42 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.57 2wudA1 LEU 42 HG -0.05 0.03 -0.33 -0.04 1.64 1.25 2wudA1 LEU 42 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 2wudA1 LEU 42 HD23 -0.06 0.05 -0.15 -0.04 0.89 0.68 2wudA1 HIS 43 H 0.00 0.22 0.11 -0.55 8.41 8.20 2wudA1 HIS 43 HA -0.19 0.00 0.24 -0.75 4.63 3.93 2wudA1 HIS 43 HB2 -0.23 -0.06 -0.00 -0.04 3.26 2.93 2wudA1 HIS 43 HB3 0.01 -0.03 -0.09 -0.04 3.20 3.04 2wudA1 HIS 43 HD2 0.11 0.21 0.02 -0.04 6.97 7.27 2wudA1 HIS 43 HE1 -0.75 0.12 -0.15 -0.04 7.75 6.94 2wudA1 GLY 44 H -0.16 0.03 0.12 -0.55 8.43 7.87 2wudA1 GLY 44 HA2 -0.05 0.12 0.63 -0.51 4.01 4.19 2wudA1 GLY 44 HA3 -0.05 -0.03 0.32 -0.51 4.01 3.74 2wudA1 GLY 45 H 0.12 -0.09 0.18 -0.55 8.43 8.09 2wudA1 GLY 45 HA2 -0.08 0.24 0.46 -0.51 4.01 4.12 2wudA1 GLY 45 HA3 0.13 -0.06 0.38 -0.51 4.01 3.95 2wudA1 GLY 46 H 0.21 0.11 0.03 -0.55 8.43 8.23 2wudA1 GLY 46 HA2 0.03 0.07 0.42 -0.51 4.01 4.02 2wudA1 GLY 46 HA3 0.37 0.12 0.79 -0.51 4.01 4.78 2wudA1 PRO 47 HA 0.11 0.13 0.30 -0.51 4.44 4.47 2wudA1 PRO 47 HB2 0.09 0.18 0.06 -0.04 2.28 2.56 2wudA1 PRO 47 HB3 0.08 0.04 0.12 -0.04 2.02 2.21 2wudA1 PRO 47 HG2 -0.28 0.01 0.02 -0.04 2.03 1.74 2wudA1 PRO 47 HG3 -0.45 0.08 0.03 -0.04 2.03 1.66 2wudA1 PRO 47 HD2 -0.24 0.06 0.12 -0.04 3.68 3.58 2wudA1 PRO 47 HD3 -0.36 0.11 0.21 -0.04 3.65 3.57 2wudA1 GLY 48 H 0.06 -0.01 -0.36 -0.55 8.43 7.58 2wudA1 GLY 48 HA2 0.05 0.33 0.87 -0.51 4.01 4.75 2wudA1 GLY 48 HA3 0.04 0.00 0.32 -0.51 4.01 3.87 2wudA1 ALA 49 H 0.19 0.51 -0.25 -0.55 8.40 8.30 2wudA1 ALA 49 HA -0.01 -0.01 0.46 -0.75 4.34 4.02 2wudA1 ALA 49 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.36 2wudA1 ALA 50 H -0.16 0.17 0.20 -0.55 8.40 8.06 2wudA1 ALA 50 HA -0.53 0.19 0.51 -0.75 4.34 3.75 2wudA1 ALA 50 HB3 0.09 0.01 -0.03 -0.04 1.41 1.44 2wudA1 SER 51 H 0.07 0.22 0.06 -0.55 8.46 8.27 2wudA1 SER 51 HA 0.22 0.05 0.15 -0.75 4.49 4.15 2wudA1 SER 51 HB2 0.39 -0.03 0.02 -0.04 3.95 4.29 2wudA1 SER 51 HB3 0.30 0.05 -0.16 -0.04 3.93 4.07 2wudA1 TRP 52 H 0.30 0.10 -0.15 -0.55 7.97 7.67 2wudA1 TRP 52 HA -0.20 0.12 0.13 -0.75 4.62 3.92 2wudA1 TRP 52 HB2 -0.42 0.04 0.03 -0.04 3.23 2.85 2wudA1 TRP 52 HB3 0.14 -0.02 -0.00 -0.04 3.23 3.31 2wudA1 TRP 52 HD1 0.14 0.01 -0.15 -0.04 7.22 7.18 2wudA1 TRP 52 HE1 0.07 0.02 -0.03 -0.04 10.20 10.23 2wudA1 TRP 52 HE3 -0.89 -0.02 -0.12 -0.04 7.59 6.51 2wudA1 TRP 52 HZ2 0.01 0.08 -0.12 -0.04 7.44 7.37 2wudA1 TRP 52 HZ3 -0.16 0.07 -0.21 -0.04 7.13 6.79 2wudA1 TRP 52 HH2 -0.03 0.09 -0.46 -0.04 7.19 6.74 2wudA1 THR 53 H 0.13 0.06 -0.23 -0.55 8.28 7.69 2wudA1 THR 53 HA -0.14 0.13 0.56 -0.75 4.39 4.19 2wudA1 THR 53 HB -0.11 0.03 0.01 -0.04 4.32 4.21 2wudA1 THR 53 HG23 0.12 0.01 -0.03 -0.04 1.22 1.28 2wudA1 ASN 54 H -0.19 0.49 -0.11 -0.55 8.53 8.17 2wudA1 ASN 54 HA -0.56 0.01 0.40 -0.75 4.76 3.86 2wudA1 ASN 54 HB2 -0.31 0.20 0.12 -0.04 2.88 2.85 2wudA1 ASN 54 HB3 -0.65 0.06 0.01 -0.04 2.79 2.17 2wudA1 ASN 54 HD21 -0.46 -0.05 0.03 -0.04 7.03 6.51 2wudA1 ASN 54 HD22 -0.48 0.06 0.02 -0.04 7.74 7.30 2wudA1 PHE 55 H -0.13 0.60 -0.24 -0.55 8.34 8.01 2wudA1 PHE 55 HA -0.18 0.14 0.69 -0.75 4.62 4.52 2wudA1 PHE 55 HB2 -0.14 0.17 0.01 -0.04 3.15 3.15 2wudA1 PHE 55 HB3 -0.11 -0.10 0.09 -0.04 3.06 2.90 2wudA1 PHE 55 HD2 -0.03 0.03 -0.12 -0.04 7.28 7.12 2wudA1 PHE 55 HE2 -0.01 -0.02 -0.34 -0.04 7.38 6.97 2wudA1 PHE 55 HZ -0.03 0.06 -0.28 -0.04 7.32 7.03 2wudA1 SER 56 H -0.29 0.34 -0.51 -0.55 8.46 7.46 2wudA1 SER 56 HA -0.59 0.10 0.50 -0.75 4.49 3.74 2wudA1 SER 56 HB2 -0.32 -0.03 0.04 -0.04 3.95 3.60 2wudA1 SER 56 HB3 -0.36 0.12 0.19 -0.04 3.93 3.83 2wudA1 ARG 57 H -0.19 0.16 -0.16 -0.55 8.46 7.71 2wudA1 ARG 57 HA -0.21 0.14 0.56 -0.75 4.34 4.08 2wudA1 ARG 57 HB2 -0.13 0.13 0.10 -0.04 1.90 1.96 2wudA1 ARG 57 HB3 -0.53 -0.02 0.18 -0.04 1.80 1.39 2wudA1 ARG 57 HG2 -0.31 -0.04 -0.06 -0.04 1.67 1.22 2wudA1 ARG 57 HG3 -0.27 -0.01 0.07 -0.04 1.67 1.42 2wudA1 ARG 57 HD2 -1.09 0.03 0.08 -0.04 3.22 2.20 2wudA1 ARG 57 HD3 -0.76 0.01 0.03 -0.04 3.22 2.45 2wudA1 ASN 58 H -0.07 0.24 -0.73 -0.55 8.53 7.42 2wudA1 ASN 58 HA 0.11 0.24 1.03 -0.75 4.76 5.39 2wudA1 ASN 58 HB2 0.16 0.04 -0.07 -0.04 2.88 2.97 2wudA1 ASN 58 HB3 0.25 0.03 -0.09 -0.04 2.79 2.94 2wudA1 ASN 58 HD21 0.20 0.27 -0.05 -0.04 7.03 7.40 2wudA1 ASN 58 HD22 0.38 0.08 -0.17 -0.04 7.74 8.00 2wudA1 ILE 59 H -0.11 0.52 0.12 -0.55 8.25 8.23 2wudA1 ILE 59 HA -0.06 0.06 0.24 -0.75 4.18 3.67 2wudA1 ILE 59 HB -0.30 0.03 0.08 -0.04 1.89 1.66 2wudA1 ILE 59 HG12 -0.10 0.00 -0.08 -0.04 1.49 1.27 2wudA1 ILE 59 HG13 -0.08 0.03 0.04 -0.04 1.21 1.15 2wudA1 ILE 59 HG23 0.01 0.01 -0.27 -0.04 0.93 0.65 2wudA1 ILE 59 HD13 -0.12 -0.00 -0.17 -0.04 0.88 0.55 2wudA1 ALA 60 H -0.11 0.15 -0.15 -0.55 8.40 7.74 2wudA1 ALA 60 HA -0.00 0.10 0.35 -0.75 4.34 4.03 2wudA1 ALA 60 HB3 -0.03 0.02 0.01 -0.04 1.41 1.38 2wudA1 VAL 61 H 0.01 0.06 -0.37 -0.55 8.24 7.39 2wudA1 VAL 61 HA 0.01 0.06 0.35 -0.75 4.13 3.80 2wudA1 VAL 61 HB 0.08 0.07 0.09 -0.04 2.12 2.32 2wudA1 VAL 61 HG13 0.09 0.00 -0.14 -0.04 0.97 0.88 2wudA1 VAL 61 HG23 0.08 -0.02 -0.03 -0.04 0.95 0.94 2wudA1 LEU 62 H 0.06 0.58 -0.07 -0.55 8.37 8.39 2wudA1 LEU 62 HA 0.23 0.05 0.36 -0.75 4.35 4.24 2wudA1 LEU 62 HB2 0.05 0.04 -0.01 -0.04 1.64 1.67 2wudA1 LEU 62 HB3 0.18 0.01 -0.09 -0.04 1.64 1.70 2wudA1 LEU 62 HG 0.07 0.05 0.00 -0.04 1.64 1.72 2wudA1 LEU 62 HD13 -0.04 -0.03 -0.20 -0.04 0.93 0.62 2wudA1 LEU 62 HD23 0.07 0.01 -0.09 -0.04 0.89 0.83 2wudA1 ALA 63 H 0.03 0.52 -0.30 -0.55 8.40 8.09 2wudA1 ALA 63 HA 0.06 0.22 0.42 -0.75 4.34 4.28 2wudA1 ALA 63 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 2wudA1 ARG 64 H -0.10 0.37 -0.41 -0.55 8.46 7.78 2wudA1 ARG 64 HA -0.16 -0.00 0.45 -0.75 4.34 3.87 2wudA1 ARG 64 HB2 -0.65 0.10 0.05 -0.04 1.90 1.36 2wudA1 ARG 64 HB3 -0.42 -0.08 0.06 -0.04 1.80 1.32 2wudA1 ARG 64 HG2 -0.12 -0.08 0.04 -0.04 1.67 1.46 2wudA1 ARG 64 HG3 -0.11 0.21 0.14 -0.04 1.67 1.87 2wudA1 ARG 64 HD2 -0.13 0.09 0.08 -0.04 3.22 3.22 2wudA1 ARG 64 HD3 -0.14 -0.06 0.01 -0.04 3.22 2.99 2wudA1 HIS 65 H -0.17 0.31 -0.30 -0.55 8.41 7.71 2wudA1 HIS 65 HA -0.27 0.14 0.97 -0.75 4.63 4.72 2wudA1 HIS 65 HB2 -0.78 0.05 0.02 -0.04 3.26 2.50 2wudA1 HIS 65 HB3 -0.88 0.01 0.02 -0.04 3.20 2.30 2wudA1 HIS 65 HD2 -0.17 0.01 -0.06 -0.04 6.97 6.70 2wudA1 HIS 65 HE1 -0.05 -0.08 -0.07 -0.04 7.75 7.51 2wudA1 PHE 66 H 0.02 0.40 0.15 -0.55 8.34 8.36 2wudA1 PHE 66 HA 0.05 0.14 0.97 -0.75 4.62 5.02 2wudA1 PHE 66 HB2 0.00 -0.11 -0.19 -0.04 3.15 2.82 2wudA1 PHE 66 HB3 0.00 0.13 -0.07 -0.04 3.06 3.08 2wudA1 PHE 66 HD2 0.02 -0.00 -0.06 -0.04 7.28 7.20 2wudA1 PHE 66 HE2 -0.02 -0.00 -0.12 -0.04 7.38 7.19 2wudA1 PHE 66 HZ -0.05 0.18 -0.13 -0.04 7.32 7.28 2wudA1 HIS 67 H 0.27 0.64 0.06 -0.55 8.41 8.83 2wudA1 HIS 67 HA 0.04 0.22 0.79 -0.75 4.63 4.93 2wudA1 HIS 67 HB2 0.02 0.15 -0.04 -0.04 3.26 3.35 2wudA1 HIS 67 HB3 0.02 -0.06 -0.12 -0.04 3.20 3.00 2wudA1 HIS 67 HD2 0.01 0.02 -0.31 -0.04 6.97 6.64 2wudA1 HIS 67 HE1 -0.05 0.01 -0.10 -0.04 7.75 7.56 2wudA1 VAL 68 H -0.01 0.58 0.13 -0.55 8.24 8.38 2wudA1 VAL 68 HA -0.14 0.23 0.65 -0.75 4.13 4.12 2wudA1 VAL 68 HB -0.01 -0.08 0.00 -0.04 2.12 1.99 2wudA1 VAL 68 HG13 -0.09 -0.04 -0.27 -0.04 0.97 0.53 2wudA1 VAL 68 HG23 0.04 0.05 -0.34 -0.04 0.95 0.65 2wudA1 LEU 69 H -0.20 0.76 0.37 -0.55 8.37 8.76 2wudA1 LEU 69 HA -0.05 0.37 0.99 -0.75 4.35 4.91 2wudA1 LEU 69 HB2 -0.24 -0.02 0.17 -0.04 1.64 1.51 2wudA1 LEU 69 HB3 -0.23 -0.05 -0.02 -0.04 1.64 1.30 2wudA1 LEU 69 HG -0.50 0.03 -0.34 -0.04 1.64 0.78 2wudA1 LEU 69 HD13 -0.27 0.00 -0.12 -0.04 0.93 0.49 2wudA1 LEU 69 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 2wudA1 ALA 70 H 0.06 0.64 0.18 -0.55 8.40 8.74 2wudA1 ALA 70 HA -0.02 0.20 1.01 -0.75 4.34 4.77 2wudA1 ALA 70 HB3 0.08 -0.04 0.02 -0.04 1.41 1.44 2wudA1 VAL 71 H 0.05 0.61 0.29 -0.55 8.24 8.64 2wudA1 VAL 71 HA 0.12 0.10 0.74 -0.75 4.13 4.34 2wudA1 VAL 71 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 2wudA1 VAL 71 HG13 0.02 0.03 -0.24 -0.04 0.97 0.75 2wudA1 VAL 71 HG23 -0.14 0.03 -0.19 -0.04 0.95 0.61 2wudA1 ASP 72 H 0.17 0.62 0.41 -0.55 8.40 9.05 2wudA1 ASP 72 HA 0.43 -0.14 0.63 -0.75 4.63 4.80 2wudA1 ASP 72 HB2 0.27 0.14 0.30 -0.04 2.71 3.38 2wudA1 ASP 72 HB3 0.31 0.24 0.02 -0.04 2.70 3.22 2wudA1 GLN 73 H 0.75 0.02 0.12 -0.55 8.47 8.82 2wudA1 GLN 73 HA 0.11 0.15 0.52 -0.75 4.36 4.38 2wudA1 GLN 73 HB2 -0.02 -0.07 0.05 -0.04 2.15 2.06 2wudA1 GLN 73 HB3 0.38 0.11 -0.08 -0.04 2.02 2.39 2wudA1 GLN 73 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.33 2wudA1 GLN 73 HG3 -0.08 0.05 -0.06 -0.04 2.39 2.25 2wudA1 GLN 73 HE21 -0.36 0.12 -0.11 -0.04 6.97 6.58 2wudA1 GLN 73 HE22 -0.97 -0.10 -0.02 -0.04 7.69 6.56 2wudA1 PRO 74 HA 0.16 0.07 0.39 -0.51 4.44 4.55 2wudA1 PRO 74 HB2 -0.10 -0.01 -0.03 -0.04 2.28 2.11 2wudA1 PRO 74 HB3 -0.05 0.04 0.07 -0.04 2.02 2.03 2wudA1 PRO 74 HG2 -0.71 0.00 -0.02 -0.04 2.03 1.26 2wudA1 PRO 74 HG3 -0.21 0.06 0.07 -0.04 2.03 1.91 2wudA1 PRO 74 HD2 -0.13 0.04 0.10 -0.04 3.68 3.65 2wudA1 PRO 74 HD3 -0.07 0.15 0.23 -0.04 3.65 3.92 2wudA1 GLY 75 H 0.17 0.59 0.14 -0.55 8.43 8.79 2wudA1 GLY 75 HA2 0.04 -0.06 0.38 -0.51 4.01 3.86 2wudA1 GLY 75 HA3 0.03 0.08 0.72 -0.51 4.01 4.34 2wudA1 TYR 76 H 0.29 0.36 -0.04 -0.55 8.29 8.34 2wudA1 TYR 76 HA 0.09 0.23 0.92 -0.75 4.56 5.04 2wudA1 TYR 76 HB2 0.34 -0.02 -0.03 -0.04 3.06 3.32 2wudA1 TYR 76 HB3 0.08 0.03 0.03 -0.04 2.98 3.08 2wudA1 TYR 76 HD2 0.20 0.15 -0.25 -0.04 7.15 7.21 2wudA1 TYR 76 HE2 -0.12 -0.03 -0.20 -0.04 6.85 6.46 2wudA1 GLY 77 H 0.13 0.29 0.12 -0.55 8.43 8.43 2wudA1 GLY 77 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 2wudA1 GLY 77 HA3 0.16 -0.18 0.44 -0.51 4.01 3.92 2wudA1 HIS 78 H 0.24 0.00 0.22 -0.55 8.41 8.34 2wudA1 HIS 78 HA 0.07 0.26 0.82 -0.75 4.63 5.02 2wudA1 HIS 78 HB2 -0.76 -0.06 0.10 -0.04 3.26 2.50 2wudA1 HIS 78 HB3 0.05 0.03 0.15 -0.04 3.20 3.39 2wudA1 HIS 78 HD2 0.02 0.03 -0.01 -0.04 6.97 6.96 2wudA1 HIS 78 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.60 2wudA1 SER 79 H 0.23 0.31 0.04 -0.55 8.46 8.49 2wudA1 SER 79 HA 0.26 0.11 0.74 -0.75 4.49 4.84 2wudA1 SER 79 HB2 0.22 0.13 -0.15 -0.04 3.95 4.12 2wudA1 SER 79 HB3 0.17 0.06 0.15 -0.04 3.93 4.26 2wudA1 ASP 80 H 0.15 0.59 0.29 -0.55 8.40 8.88 2wudA1 ASP 80 HA 0.10 0.04 0.30 -0.75 4.63 4.31 2wudA1 ASP 80 HB2 0.12 0.03 0.21 -0.04 2.71 3.03 2wudA1 ASP 80 HB3 0.12 -0.01 -0.03 -0.04 2.70 2.74 2wudA1 LYS 81 H 0.08 0.15 0.05 -0.55 8.42 8.14 2wudA1 LYS 81 HA 0.12 0.11 0.92 -0.75 4.32 4.72 2wudA1 LYS 81 HB2 0.03 -0.08 0.16 -0.04 1.87 1.94 2wudA1 LYS 81 HB3 0.02 0.11 0.10 -0.04 1.79 1.98 2wudA1 LYS 81 HG2 0.03 -0.13 -0.32 -0.04 1.46 0.99 2wudA1 LYS 81 HG3 0.05 0.15 -0.32 -0.04 1.46 1.30 2wudA1 LYS 81 HD2 -0.01 -0.16 -0.23 -0.04 1.69 1.25 2wudA1 LYS 81 HD3 -0.04 0.08 -0.25 -0.04 1.68 1.43 2wudA1 LYS 81 HE2 -0.00 -0.07 -0.59 -0.04 2.99 2.29 2wudA1 LYS 81 HE3 -0.01 0.12 -0.23 -0.04 2.99 2.82 2wudA1 ARG 82 H 0.18 0.14 -0.13 -0.55 8.46 8.10 2wudA1 ARG 82 HA 0.07 0.04 0.44 -0.75 4.34 4.13 2wudA1 ARG 82 HB2 0.17 0.04 0.01 -0.04 1.90 2.09 2wudA1 ARG 82 HB3 0.06 -0.04 0.10 -0.04 1.80 1.89 2wudA1 ARG 82 HG2 0.09 -0.01 0.02 -0.04 1.67 1.74 2wudA1 ARG 82 HG3 0.17 -0.07 -0.03 -0.04 1.67 1.70 2wudA1 ARG 82 HD2 0.21 -0.00 0.01 -0.04 3.22 3.40 2wudA1 ARG 82 HD3 0.08 0.02 0.04 -0.04 3.22 3.32 2wudA1 ALA 83 H 0.02 0.10 0.17 -0.55 8.40 8.14 2wudA1 ALA 83 HA -0.01 0.21 0.53 -0.75 4.34 4.30 2wudA1 ALA 83 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 2wudA1 GLU 84 H -0.03 0.09 -0.20 -0.55 8.60 7.92 2wudA1 GLU 84 HA -0.26 0.14 0.38 -0.75 4.29 3.80 2wudA1 GLU 84 HB2 -0.13 0.04 0.12 -0.04 2.09 2.08 2wudA1 GLU 84 HB3 -0.08 0.03 -0.28 -0.04 1.99 1.62 2wudA1 GLU 84 HG2 -0.05 -0.07 -0.08 -0.04 2.34 2.10 2wudA1 GLU 84 HG3 -0.08 0.01 -0.35 -0.04 2.34 1.88 2wudA1 HIS 85 H -0.49 0.40 0.16 -0.55 8.41 7.94 2wudA1 HIS 85 HA -0.29 0.06 0.33 -0.75 4.63 3.98 2wudA1 HIS 85 HB2 -1.05 -0.10 0.04 -0.04 3.26 2.12 2wudA1 HIS 85 HB3 -1.04 0.11 0.00 -0.04 3.20 2.23 2wudA1 HIS 85 HD2 -0.02 0.04 -0.34 -0.04 6.97 6.60 2wudA1 HIS 85 HE1 0.19 -0.10 -0.11 -0.04 7.75 7.69 2wudA1 GLY 86 H -0.05 0.09 0.03 -0.55 8.43 7.95 2wudA1 GLY 86 HA2 0.04 0.16 0.61 -0.51 4.01 4.31 2wudA1 GLY 86 HA3 0.05 -0.01 0.34 -0.51 4.01 3.88 2wudA1 GLN 87 H 0.11 0.08 0.08 -0.55 8.47 8.19 2wudA1 GLN 87 HA 0.23 0.12 0.33 -0.75 4.36 4.29 2wudA1 GLN 87 HB2 0.11 0.06 0.06 -0.04 2.15 2.35 2wudA1 GLN 87 HB3 0.11 -0.08 0.05 -0.04 2.02 2.05 2wudA1 GLN 87 HG2 0.22 0.07 -0.01 -0.04 2.40 2.65 2wudA1 GLN 87 HG3 0.13 0.09 -0.06 -0.04 2.39 2.51 2wudA1 GLN 87 HE21 0.21 -0.04 -0.05 -0.04 6.97 7.06 2wudA1 GLN 87 HE22 0.23 0.12 -0.00 -0.04 7.69 7.99 2wudA1 PHE 88 H 0.39 0.16 0.14 -0.55 8.34 8.48 2wudA1 PHE 88 HA 0.12 0.17 0.07 -0.75 4.62 4.23 2wudA1 PHE 88 HB2 0.20 0.12 0.08 -0.04 3.15 3.51 2wudA1 PHE 88 HB3 0.19 -0.08 0.09 -0.04 3.06 3.22 2wudA1 PHE 88 HD2 -0.11 -0.01 -0.18 -0.04 7.28 6.94 2wudA1 PHE 88 HE2 0.09 0.10 -0.11 -0.04 7.38 7.42 2wudA1 PHE 88 HZ 0.28 0.11 -0.14 -0.04 7.32 7.52 2wudA1 ASN 89 H 0.28 0.10 -0.12 -0.55 8.53 8.24 2wudA1 ASN 89 HA 0.06 0.06 0.32 -0.75 4.76 4.46 2wudA1 ASN 89 HB2 0.13 0.05 -0.07 -0.04 2.88 2.94 2wudA1 ASN 89 HB3 0.11 0.11 -0.22 -0.04 2.79 2.75 2wudA1 ASN 89 HD21 0.25 0.01 -0.01 -0.04 7.03 7.23 2wudA1 ASN 89 HD22 0.22 0.01 -0.13 -0.04 7.74 7.80 2wudA1 ARG 90 H 0.08 0.10 -0.34 -0.55 8.46 7.76 2wudA1 ARG 90 HA 0.03 0.11 0.44 -0.75 4.34 4.17 2wudA1 ARG 90 HB2 0.02 0.03 0.01 -0.04 1.90 1.92 2wudA1 ARG 90 HB3 0.06 0.04 0.01 -0.04 1.80 1.88 2wudA1 ARG 90 HG2 0.05 -0.01 -0.25 -0.04 1.67 1.42 2wudA1 ARG 90 HG3 0.02 0.02 -0.02 -0.04 1.67 1.64 2wudA1 ARG 90 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.11 2wudA1 ARG 90 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.15 2wudA1 TYR 91 H 0.10 0.52 -0.22 -0.55 8.29 8.14 2wudA1 TYR 91 HA -0.06 0.01 0.45 -0.75 4.56 4.22 2wudA1 TYR 91 HB2 -0.06 -0.08 -0.10 -0.04 3.06 2.78 2wudA1 TYR 91 HB3 -0.37 0.17 0.08 -0.04 2.98 2.81 2wudA1 TYR 91 HD2 -0.43 -0.01 -0.04 -0.04 7.15 6.63 2wudA1 TYR 91 HE2 -0.05 0.06 -0.10 -0.04 6.85 6.71 2wudA1 ALA 92 H -0.47 0.74 -0.01 -0.55 8.40 8.12 2wudA1 ALA 92 HA -0.51 0.02 0.41 -0.75 4.34 3.51 2wudA1 ALA 92 HB3 -0.44 0.01 0.05 -0.04 1.41 0.98 2wudA1 ALA 93 H -0.05 0.50 -0.31 -0.55 8.40 7.99 2wudA1 ALA 93 HA 0.14 0.03 0.46 -0.75 4.34 4.21 2wudA1 ALA 93 HB3 0.21 0.02 0.03 -0.04 1.41 1.63 2wudA1 MET 94 H 0.05 0.57 -0.19 -0.55 8.47 8.35 2wudA1 MET 94 HA 0.11 0.03 0.50 -0.75 4.52 4.41 2wudA1 MET 94 HB2 0.04 0.17 0.21 -0.04 2.15 2.53 2wudA1 MET 94 HB3 0.06 -0.05 0.02 -0.04 2.03 2.01 2wudA1 MET 94 HG2 0.15 -0.03 0.05 -0.04 2.63 2.76 2wudA1 MET 94 HG3 0.11 0.17 0.07 -0.04 2.56 2.87 2wudA1 MET 94 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.05 2wudA1 ALA 95 H -0.14 0.43 -0.21 -0.55 8.40 7.93 2wudA1 ALA 95 HA -0.06 0.00 0.31 -0.75 4.34 3.84 2wudA1 ALA 95 HB3 -0.19 0.03 0.05 -0.04 1.41 1.26 2wudA1 LEU 96 H -0.06 0.50 -0.23 -0.55 8.37 8.03 2wudA1 LEU 96 HA -0.05 -0.02 0.35 -0.75 4.35 3.88 2wudA1 LEU 96 HB2 -0.15 0.04 0.07 -0.04 1.64 1.56 2wudA1 LEU 96 HB3 -0.15 0.12 0.10 -0.04 1.64 1.67 2wudA1 LEU 96 HG -0.67 0.03 -0.17 -0.04 1.64 0.79 2wudA1 LEU 96 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 2wudA1 LEU 96 HD23 -0.63 -0.00 -0.12 -0.04 0.89 0.10 2wudA1 LYS 97 H -0.02 0.60 -0.15 -0.55 8.42 8.30 2wudA1 LYS 97 HA -0.11 0.05 0.47 -0.75 4.32 3.98 2wudA1 LYS 97 HB2 -1.17 0.03 0.11 -0.04 1.87 0.80 2wudA1 LYS 97 HB3 -0.34 0.13 0.19 -0.04 1.79 1.73 2wudA1 LYS 97 HG2 -0.59 -0.02 -0.02 -0.04 1.46 0.79 2wudA1 LYS 97 HG3 -0.24 -0.03 -0.27 -0.04 1.46 0.88 2wudA1 LYS 97 HD2 -0.25 -0.04 0.05 -0.04 1.69 1.42 2wudA1 LYS 97 HD3 -0.95 0.03 0.02 -0.04 1.68 0.74 2wudA1 LYS 97 HE2 -0.14 0.03 -0.01 -0.04 2.99 2.83 2wudA1 LYS 97 HE3 -0.19 0.01 -0.01 -0.04 2.99 2.75 2wudA1 GLY 98 H -0.05 0.51 -0.17 -0.55 8.43 8.17 2wudA1 GLY 98 HA2 -0.01 -0.01 0.47 -0.51 4.01 3.94 2wudA1 GLY 98 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.81 2wudA1 LEU 99 H 0.01 0.43 -0.27 -0.55 8.37 7.99 2wudA1 LEU 99 HA -0.03 -0.02 0.36 -0.75 4.35 3.91 2wudA1 LEU 99 HB2 -0.06 -0.01 0.02 -0.04 1.64 1.55 2wudA1 LEU 99 HB3 -0.01 0.14 0.10 -0.04 1.64 1.83 2wudA1 LEU 99 HG -0.26 0.02 -0.22 -0.04 1.64 1.13 2wudA1 LEU 99 HD13 -0.24 -0.02 -0.09 -0.04 0.93 0.54 2wudA1 LEU 99 HD23 -0.40 -0.01 -0.14 -0.04 0.89 0.29 2wudA1 PHE 100 H 0.32 0.72 0.01 -0.55 8.34 8.83 2wudA1 PHE 100 HA -0.07 -0.05 0.40 -0.75 4.62 4.14 2wudA1 PHE 100 HB2 0.00 0.08 0.23 -0.04 3.15 3.42 2wudA1 PHE 100 HB3 0.01 0.11 -0.03 -0.04 3.06 3.11 2wudA1 PHE 100 HD2 -0.05 0.18 -0.04 -0.04 7.28 7.33 2wudA1 PHE 100 HE2 -0.18 0.05 -0.05 -0.04 7.38 7.17 2wudA1 PHE 100 HZ -0.22 0.01 -0.09 -0.04 7.32 6.97 2wudA1 ASP 101 H 0.10 0.60 -0.13 -0.55 8.40 8.42 2wudA1 ASP 101 HA 0.05 0.06 0.38 -0.75 4.63 4.37 2wudA1 ASP 101 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 2wudA1 ASP 101 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 2wudA1 GLN 102 H 0.02 0.52 -0.10 -0.55 8.47 8.36 2wudA1 GLN 102 HA 0.01 -0.01 0.39 -0.75 4.36 3.99 2wudA1 GLN 102 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 2wudA1 GLN 102 HB3 -0.00 0.05 0.14 -0.04 2.02 2.16 2wudA1 GLN 102 HG2 0.02 0.01 -0.13 -0.04 2.40 2.26 2wudA1 GLN 102 HG3 0.02 -0.04 0.09 -0.04 2.39 2.42 2wudA1 GLN 102 HE21 0.04 0.42 0.10 -0.04 6.97 7.49 2wudA1 GLN 102 HE22 0.02 -0.03 0.06 -0.04 7.69 7.70 2wudA1 LEU 103 H -0.04 0.67 -0.11 -0.55 8.37 8.35 2wudA1 LEU 103 HA -0.02 0.07 0.67 -0.75 4.35 4.32 2wudA1 LEU 103 HB2 -0.15 0.03 0.02 -0.04 1.64 1.51 2wudA1 LEU 103 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.56 2wudA1 LEU 103 HG -0.12 0.08 -0.01 -0.04 1.64 1.55 2wudA1 LEU 103 HD13 -0.32 -0.03 -0.11 -0.04 0.93 0.42 2wudA1 LEU 103 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2wudA1 GLY 104 H -0.01 0.36 -0.48 -0.55 8.43 7.75 2wudA1 GLY 104 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 2wudA1 GLY 104 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.86 2wudA1 LEU 105 H -0.08 0.36 -0.08 -0.55 8.37 8.02 2wudA1 LEU 105 HA -0.08 0.02 0.52 -0.75 4.35 4.06 2wudA1 LEU 105 HB2 -0.49 -0.04 0.03 -0.04 1.64 1.10 2wudA1 LEU 105 HB3 -0.40 -0.01 -0.10 -0.04 1.64 1.09 2wudA1 LEU 105 HG -0.29 0.01 -0.08 -0.04 1.64 1.24 2wudA1 LEU 105 HD13 -0.80 -0.02 -0.12 -0.04 0.93 -0.05 2wudA1 LEU 105 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.58 2wudA1 GLY 106 H 0.01 0.07 0.05 -0.55 8.43 8.02 2wudA1 GLY 106 HA2 0.09 0.14 0.69 -0.51 4.01 4.42 2wudA1 GLY 106 HA3 0.05 -0.06 0.38 -0.51 4.01 3.87 2wudA1 ARG 107 H 0.07 0.09 0.15 -0.55 8.46 8.21 2wudA1 ARG 107 HA 0.19 0.36 0.92 -0.75 4.34 5.05 2wudA1 ARG 107 HB2 0.07 0.25 0.05 -0.04 1.90 2.23 2wudA1 ARG 107 HB3 0.05 -0.13 0.11 -0.04 1.80 1.80 2wudA1 ARG 107 HG2 0.06 -0.13 -0.41 -0.04 1.67 1.14 2wudA1 ARG 107 HG3 0.10 -0.02 -0.78 -0.04 1.67 0.92 2wudA1 ARG 107 HD2 0.04 0.10 -0.22 -0.04 3.22 3.10 2wudA1 ARG 107 HD3 0.04 0.17 -0.14 -0.04 3.22 3.25 2wudA1 VAL 108 H 0.25 0.65 0.20 -0.55 8.24 8.79 2wudA1 VAL 108 HA 0.03 0.22 0.97 -0.75 4.13 4.60 2wudA1 VAL 108 HB 0.11 0.02 -0.05 -0.04 2.12 2.16 2wudA1 VAL 108 HG13 -0.09 0.10 -0.23 -0.04 0.97 0.71 2wudA1 VAL 108 HG23 -0.09 -0.03 -0.30 -0.04 0.95 0.49 2wudA1 PRO 109 HA 0.03 0.15 0.49 -0.51 4.44 4.60 2wudA1 PRO 109 HB2 -0.08 -0.02 -0.05 -0.04 2.28 2.09 2wudA1 PRO 109 HB3 -0.05 -0.06 0.15 -0.04 2.02 2.02 2wudA1 PRO 109 HG2 -0.14 -0.03 0.23 -0.04 2.03 2.05 2wudA1 PRO 109 HG3 -0.13 0.07 0.11 -0.04 2.03 2.04 2wudA1 PRO 109 HD2 -0.03 0.29 0.39 -0.04 3.68 4.29 2wudA1 PRO 109 HD3 -0.02 0.07 0.21 -0.04 3.65 3.87 2wudA1 LEU 110 H 0.04 0.53 0.29 -0.55 8.37 8.68 2wudA1 LEU 110 HA -0.03 0.22 1.03 -0.75 4.35 4.82 2wudA1 LEU 110 HB2 0.05 -0.03 0.10 -0.04 1.64 1.71 2wudA1 LEU 110 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.50 2wudA1 LEU 110 HG 0.07 0.13 -0.32 -0.04 1.64 1.48 2wudA1 LEU 110 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 2wudA1 LEU 110 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 2wudA1 VAL 111 H -0.05 0.81 0.35 -0.55 8.24 8.79 2wudA1 VAL 111 HA 0.05 0.32 1.16 -0.75 4.13 4.90 2wudA1 VAL 111 HB -0.10 -0.08 0.09 -0.04 2.12 1.99 2wudA1 VAL 111 HG13 0.20 -0.03 -0.18 -0.04 0.97 0.90 2wudA1 VAL 111 HG23 -0.08 0.03 -0.19 -0.04 0.95 0.67 2wudA1 GLY 112 H 0.07 0.75 0.33 -0.55 8.43 9.04 2wudA1 GLY 112 HA2 0.10 0.29 1.05 -0.51 4.01 4.93 2wudA1 GLY 112 HA3 0.04 0.06 -0.04 -0.51 4.01 3.57 2wudA1 ASN 113 H 0.08 0.44 0.16 -0.55 8.53 8.67 2wudA1 ASN 113 HA -0.07 0.40 1.54 -0.75 4.76 5.88 2wudA1 ASN 113 HB2 -0.23 0.13 0.18 -0.04 2.88 2.93 2wudA1 ASN 113 HB3 -0.15 -0.03 0.05 -0.04 2.79 2.63 2wudA1 ASN 113 HD21 -0.34 -0.10 0.01 -0.04 7.03 6.56 2wudA1 ASN 113 HD22 -0.22 0.03 -0.19 -0.04 7.74 7.32 2wudA1 ALA 114 H -0.13 0.76 0.10 -0.55 8.40 8.58 2wudA1 ALA 114 HA 0.06 0.40 0.47 -0.75 4.34 4.50 2wudA1 ALA 114 HB3 0.10 0.02 0.16 -0.04 1.41 1.65 2wudA1 LEU 115 H 0.08 0.04 0.29 -0.55 8.37 8.24 2wudA1 LEU 115 HA 0.10 -0.01 0.47 -0.75 4.35 4.16 2wudA1 LEU 115 HB2 0.05 -0.07 0.16 -0.04 1.64 1.74 2wudA1 LEU 115 HB3 -0.05 0.11 0.01 -0.04 1.64 1.67 2wudA1 LEU 115 HG 0.13 0.05 -0.21 -0.04 1.64 1.57 2wudA1 LEU 115 HD13 0.15 -0.02 0.01 -0.04 0.93 1.03 2wudA1 LEU 115 HD23 -0.39 0.04 -0.11 -0.04 0.89 0.39 2wudA1 GLY 116 H -0.04 0.48 -0.15 -0.55 8.43 8.17 2wudA1 GLY 116 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 2wudA1 GLY 116 HA3 -0.06 0.33 0.04 -0.51 4.01 3.81 2wudA1 GLY 117 H 0.01 0.20 -0.99 -0.55 8.43 7.10 2wudA1 GLY 117 HA2 0.03 0.11 0.48 -0.51 4.01 4.12 2wudA1 GLY 117 HA3 0.01 0.02 0.13 -0.51 4.01 3.66 2wudA1 GLY 118 H 0.07 0.31 -0.20 -0.55 8.43 8.06 2wudA1 GLY 118 HA2 0.10 0.11 0.40 -0.51 4.01 4.11 2wudA1 GLY 118 HA3 0.12 -0.03 0.16 -0.51 4.01 3.75 2wudA1 THR 119 H 0.09 0.36 -0.22 -0.55 8.28 7.95 2wudA1 THR 119 HA 0.08 0.03 0.47 -0.75 4.39 4.21 2wudA1 THR 119 HB 0.02 0.10 0.06 -0.04 4.32 4.46 2wudA1 THR 119 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.95 2wudA1 ALA 120 H 0.04 0.53 -0.18 -0.55 8.40 8.24 2wudA1 ALA 120 HA 0.03 0.05 0.35 -0.75 4.34 4.02 2wudA1 ALA 120 HB3 0.04 0.03 0.00 -0.04 1.41 1.44 2wudA1 VAL 121 H 0.08 0.43 -0.38 -0.55 8.24 7.81 2wudA1 VAL 121 HA 0.07 0.09 0.33 -0.75 4.13 3.88 2wudA1 VAL 121 HB 0.08 0.04 0.10 -0.04 2.12 2.30 2wudA1 VAL 121 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 2wudA1 VAL 121 HG23 0.09 0.03 -0.04 -0.04 0.95 0.99 2wudA1 ARG 122 H 0.08 0.62 -0.08 -0.55 8.46 8.52 2wudA1 ARG 122 HA 0.00 0.03 0.37 -0.75 4.34 3.99 2wudA1 ARG 122 HB2 0.06 0.02 0.02 -0.04 1.90 1.96 2wudA1 ARG 122 HB3 0.08 0.09 -0.00 -0.04 1.80 1.93 2wudA1 ARG 122 HG2 0.04 -0.18 -0.55 -0.04 1.67 0.93 2wudA1 ARG 122 HG3 -0.01 0.02 -0.20 -0.04 1.67 1.45 2wudA1 ARG 122 HD2 0.02 0.11 -0.01 -0.04 3.22 3.29 2wudA1 ARG 122 HD3 0.00 -0.13 -0.05 -0.04 3.22 3.00 2wudA1 PHE 123 H 0.20 0.66 -0.26 -0.55 8.34 8.38 2wudA1 PHE 123 HA 0.10 -0.04 0.38 -0.75 4.62 4.31 2wudA1 PHE 123 HB2 -0.02 -0.05 0.07 -0.04 3.15 3.11 2wudA1 PHE 123 HB3 -0.02 0.16 0.10 -0.04 3.06 3.25 2wudA1 PHE 123 HD2 -0.10 0.04 -0.13 -0.04 7.28 7.06 2wudA1 PHE 123 HE2 -0.56 0.02 -0.28 -0.04 7.38 6.51 2wudA1 PHE 123 HZ -1.64 0.06 -0.10 -0.04 7.32 5.59 2wudA1 ALA 124 H 0.17 0.53 -0.17 -0.55 8.40 8.38 2wudA1 ALA 124 HA 0.02 0.06 0.26 -0.75 4.34 3.93 2wudA1 ALA 124 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 2wudA1 LEU 125 H -0.05 0.37 -0.45 -0.55 8.37 7.69 2wudA1 LEU 125 HA -0.11 0.10 0.59 -0.75 4.35 4.18 2wudA1 LEU 125 HB2 -0.09 0.06 0.08 -0.04 1.64 1.65 2wudA1 LEU 125 HB3 -0.12 -0.07 -0.06 -0.04 1.64 1.35 2wudA1 LEU 125 HG -0.04 0.09 -0.11 -0.04 1.64 1.55 2wudA1 LEU 125 HD13 -0.05 -0.05 -0.16 -0.04 0.93 0.63 2wudA1 LEU 125 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.56 2wudA1 ASP 126 H -0.25 0.51 -0.04 -0.55 8.40 8.08 2wudA1 ASP 126 HA -0.38 0.04 0.49 -0.75 4.63 4.02 2wudA1 ASP 126 HB2 -0.70 0.04 0.08 -0.04 2.71 2.09 2wudA1 ASP 126 HB3 -1.05 -0.08 -0.00 -0.04 2.70 1.52 2wudA1 TYR 127 H -0.45 0.70 -0.16 -0.55 8.29 7.83 2wudA1 TYR 127 HA -0.24 0.12 0.79 -0.75 4.56 4.47 2wudA1 TYR 127 HB2 -1.08 0.03 0.16 -0.04 3.06 2.13 2wudA1 TYR 127 HB3 -0.42 -0.05 0.10 -0.04 2.98 2.58 2wudA1 TYR 127 HD2 -0.69 0.05 0.00 -0.04 7.15 6.47 2wudA1 TYR 127 HE2 -0.11 -0.06 -0.15 -0.04 6.85 6.49 2wudA1 PRO 128 HA -0.07 0.36 0.31 -0.51 4.44 4.53 2wudA1 PRO 128 HB2 -0.05 -0.05 -0.02 -0.04 2.28 2.12 2wudA1 PRO 128 HB3 -0.07 0.07 0.11 -0.04 2.02 2.09 2wudA1 PRO 128 HG2 -0.09 -0.04 0.02 -0.04 2.03 1.88 2wudA1 PRO 128 HG3 -0.12 0.25 -0.02 -0.04 2.03 2.10 2wudA1 PRO 128 HD2 -0.09 -0.01 0.03 -0.04 3.68 3.57 2wudA1 PRO 128 HD3 -0.20 0.30 -0.66 -0.04 3.65 3.04 2wudA1 ALA 129 H -0.04 0.07 -0.30 -0.55 8.40 7.58 2wudA1 ALA 129 HA 0.00 0.11 0.42 -0.75 4.34 4.12 2wudA1 ALA 129 HB3 0.00 -0.01 0.02 -0.04 1.41 1.37 2wudA1 ARG 130 H -0.04 0.47 -0.26 -0.55 8.46 8.07 2wudA1 ARG 130 HA 0.13 0.22 0.56 -0.75 4.34 4.49 2wudA1 ARG 130 HB2 -0.25 0.08 0.05 -0.04 1.90 1.74 2wudA1 ARG 130 HB3 0.09 0.01 0.09 -0.04 1.80 1.95 2wudA1 ARG 130 HG2 -0.06 -0.13 -0.06 -0.04 1.67 1.38 2wudA1 ARG 130 HG3 -0.12 -0.06 -0.01 -0.04 1.67 1.44 2wudA1 ARG 130 HD2 0.08 0.08 -0.35 -0.04 3.22 3.00 2wudA1 ARG 130 HD3 0.03 -0.11 -0.13 -0.04 3.22 2.96 2wudA1 ALA 131 H 0.06 0.27 -0.17 -0.55 8.40 8.01 2wudA1 ALA 131 HA 0.24 0.20 0.93 -0.75 4.34 4.95 2wudA1 ALA 131 HB3 0.19 -0.00 0.01 -0.04 1.41 1.57 2wudA1 GLY 132 H 0.12 0.48 -0.21 -0.55 8.43 8.27 2wudA1 GLY 132 HA2 0.04 0.15 0.58 -0.51 4.01 4.27 2wudA1 GLY 132 HA3 0.04 -0.05 0.12 -0.51 4.01 3.61 2wudA1 ARG 133 H -0.01 0.08 0.09 -0.55 8.46 8.07 2wudA1 ARG 133 HA 0.07 0.23 0.45 -0.75 4.34 4.33 2wudA1 ARG 133 HB2 -0.07 -0.07 0.04 -0.04 1.90 1.77 2wudA1 ARG 133 HB3 -0.01 0.04 -0.06 -0.04 1.80 1.73 2wudA1 ARG 133 HG2 -0.15 0.03 0.09 -0.04 1.67 1.59 2wudA1 ARG 133 HG3 -0.11 -0.07 0.10 -0.04 1.67 1.55 2wudA1 ARG 133 HD2 -0.26 -0.02 0.03 -0.04 3.22 2.93 2wudA1 ARG 133 HD3 -0.64 0.06 -0.04 -0.04 3.22 2.56 2wudA1 LEU 134 H 0.22 0.49 0.31 -0.55 8.37 8.84 2wudA1 LEU 134 HA 0.10 0.26 1.12 -0.75 4.35 5.07 2wudA1 LEU 134 HB2 0.11 -0.08 0.08 -0.04 1.64 1.70 2wudA1 LEU 134 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.58 2wudA1 LEU 134 HG 0.10 0.14 -0.09 -0.04 1.64 1.75 2wudA1 LEU 134 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 2wudA1 LEU 134 HD23 0.09 -0.00 -0.15 -0.04 0.89 0.78 2wudA1 VAL 135 H 0.08 0.78 0.38 -0.55 8.24 8.93 2wudA1 VAL 135 HA -0.03 0.25 0.92 -0.75 4.13 4.51 2wudA1 VAL 135 HB 0.06 -0.06 0.15 -0.04 2.12 2.23 2wudA1 VAL 135 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.83 2wudA1 VAL 135 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 2wudA1 LEU 136 H 0.02 0.72 0.24 -0.55 8.37 8.80 2wudA1 LEU 136 HA 0.02 0.26 1.10 -0.75 4.35 4.98 2wudA1 LEU 136 HB2 0.05 -0.02 0.11 -0.04 1.64 1.74 2wudA1 LEU 136 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 2wudA1 LEU 136 HG 0.06 -0.04 -0.45 -0.04 1.64 1.18 2wudA1 LEU 136 HD13 0.09 0.01 -0.13 -0.04 0.93 0.86 2wudA1 LEU 136 HD23 0.05 0.03 -0.08 -0.04 0.89 0.86 2wudA1 MET 137 H -0.06 0.47 0.28 -0.55 8.47 8.61 2wudA1 MET 137 HA -0.18 0.39 1.03 -0.75 4.52 5.00 2wudA1 MET 137 HB2 -0.20 -0.12 0.16 -0.04 2.15 1.95 2wudA1 MET 137 HB3 -0.20 -0.06 0.04 -0.04 2.03 1.76 2wudA1 MET 137 HG2 -0.29 -0.07 -0.14 -0.04 2.63 2.10 2wudA1 MET 137 HG3 0.11 0.09 -0.23 -0.04 2.56 2.48 2wudA1 MET 137 HE3 -0.11 -0.03 -0.18 -0.04 2.10 1.74 2wudA1 GLY 138 H -0.87 0.67 0.44 -0.55 8.43 8.12 2wudA1 GLY 138 HA2 -2.19 0.10 0.38 -0.51 4.01 1.79 2wudA1 GLY 138 HA3 -0.64 -0.09 0.54 -0.51 4.01 3.31 2wudA1 PRO 139 HA -0.05 -0.05 0.39 -0.51 4.44 4.21 2wudA1 PRO 139 HB2 0.07 0.14 -0.18 -0.04 2.28 2.27 2wudA1 PRO 139 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 2wudA1 PRO 139 HG2 0.11 0.00 -0.07 -0.04 2.03 2.04 2wudA1 PRO 139 HG3 0.04 0.12 -0.09 -0.04 2.03 2.07 2wudA1 PRO 139 HD2 -1.45 0.06 0.02 -0.04 3.68 2.28 2wudA1 PRO 139 HD3 -0.38 0.10 -0.68 -0.04 3.65 2.64 2wudA1 GLY 140 H 0.07 0.24 0.02 -0.55 8.43 8.21 2wudA1 GLY 140 HA2 0.14 0.14 0.65 -0.51 4.01 4.43 2wudA1 GLY 140 HA3 0.12 -0.01 0.28 -0.51 4.01 3.89 2wudA1 GLY 141 H 0.17 0.18 0.12 -0.55 8.43 8.35 2wudA1 GLY 141 HA2 0.19 0.25 0.53 -0.51 4.01 4.47 2wudA1 GLY 141 HA3 0.15 0.05 0.27 -0.51 4.01 3.97 2wudA1 LEU 142 H 0.18 0.54 0.07 -0.55 8.37 8.61 2wudA1 LEU 142 HA 0.26 -0.03 0.49 -0.75 4.35 4.31 2wudA1 LEU 142 HB2 0.19 0.01 -0.04 -0.04 1.64 1.75 2wudA1 LEU 142 HB3 0.15 0.01 -0.05 -0.04 1.64 1.71 2wudA1 LEU 142 HG 0.16 0.02 -0.12 -0.04 1.64 1.67 2wudA1 LEU 142 HD13 0.30 -0.01 -0.36 -0.04 0.93 0.83 2wudA1 LEU 142 HD23 0.15 0.01 -0.09 -0.04 0.89 0.92 2wudA1 SER 143 H 0.25 0.00 -0.56 -0.55 8.46 7.61 2wudA1 SER 143 HA 0.23 0.39 0.62 -0.75 4.49 4.97 2wudA1 SER 143 HB2 0.29 -0.15 -0.08 -0.04 3.95 3.96 2wudA1 SER 143 HB3 0.52 0.09 -0.08 -0.04 3.93 4.43 2wudA1 ILE 144 H -0.02 0.33 0.18 -0.55 8.25 8.19 2wudA1 ILE 144 HA -0.13 0.09 0.35 -0.75 4.18 3.74 2wudA1 ILE 144 HB -1.08 0.09 0.01 -0.04 1.89 0.87 2wudA1 ILE 144 HG12 -0.49 -0.04 -0.38 -0.04 1.49 0.54 2wudA1 ILE 144 HG13 -0.41 -0.01 -0.11 -0.04 1.21 0.63 2wudA1 ILE 144 HG23 -0.52 0.01 0.02 -0.04 0.93 0.40 2wudA1 ILE 144 HD13 -1.22 0.01 -0.08 -0.04 0.88 -0.45 2wudA1 ASN 145 H -0.08 0.21 -0.05 -0.55 8.53 8.06 2wudA1 ASN 145 HA -0.06 -0.06 0.19 -0.75 4.76 4.08 2wudA1 ASN 145 HB2 -0.03 0.25 0.15 -0.04 2.88 3.21 2wudA1 ASN 145 HB3 0.00 -0.17 0.05 -0.04 2.79 2.63 2wudA1 ASN 145 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 2wudA1 ASN 145 HD22 0.01 0.11 -0.03 -0.04 7.74 7.79 2wudA1 LEU 146 H -0.17 0.32 0.13 -0.55 8.37 8.11 2wudA1 LEU 146 HA -0.30 0.11 0.21 -0.75 4.35 3.61 2wudA1 LEU 146 HB2 -0.40 -0.07 0.09 -0.04 1.64 1.21 2wudA1 LEU 146 HB3 -0.59 0.03 0.04 -0.04 1.64 1.07 2wudA1 LEU 146 HG -0.23 0.18 0.14 -0.04 1.64 1.68 2wudA1 LEU 146 HD13 -0.19 -0.01 0.04 -0.04 0.93 0.73 2wudA1 LEU 146 HD23 -0.31 -0.00 -0.06 -0.04 0.89 0.48 2wudA1 PHE 147 H 0.01 -0.18 -0.30 -0.55 8.34 7.31 2wudA1 PHE 147 HA -0.05 0.30 0.96 -0.75 4.62 5.07 2wudA1 PHE 147 HB2 -0.05 -0.13 0.03 -0.04 3.15 2.95 2wudA1 PHE 147 HB3 -0.04 0.03 -0.02 -0.04 3.06 3.00 2wudA1 PHE 147 HD2 -0.06 -0.04 -0.01 -0.04 7.28 7.13 2wudA1 PHE 147 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.27 2wudA1 PHE 147 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 2wudA1 ALA 148 H 0.07 -0.18 -0.09 -0.55 8.40 7.66 2wudA1 ALA 148 HA 0.05 0.15 0.48 -0.75 4.34 4.25 2wudA1 ALA 148 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 2wudA1 PRO 149 HA -0.01 0.05 0.47 -0.51 4.44 4.44 2wudA1 PRO 149 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 2wudA1 PRO 149 HB3 -0.00 0.06 0.04 -0.04 2.02 2.08 2wudA1 PRO 149 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 2wudA1 PRO 149 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 2wudA1 PRO 149 HD2 0.02 -0.02 0.22 -0.04 3.68 3.86 2wudA1 PRO 149 HD3 0.03 0.34 0.34 -0.04 3.65 4.32 2wudA1 ASP 150 H -0.02 0.16 0.15 -0.55 8.40 8.16 2wudA1 ASP 150 HA -0.00 -0.04 0.68 -0.75 4.63 4.51 2wudA1 ASP 150 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 2wudA1 ASP 150 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.67 2wudA1 PRO 151 HA -0.01 -0.04 0.44 -0.51 4.44 4.32 2wudA1 PRO 151 HB2 0.00 0.00 -0.05 -0.04 2.28 2.19 2wudA1 PRO 151 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 2wudA1 PRO 151 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2wudA1 PRO 151 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2wudA1 PRO 151 HD2 -0.00 0.13 0.29 -0.04 3.68 4.05 2wudA1 PRO 151 HD3 -0.01 0.09 0.20 -0.04 3.65 3.89 2wudA1 THR 152 H 0.01 0.04 0.21 -0.55 8.28 7.99 2wudA1 THR 152 HA 0.01 0.30 0.56 -0.75 4.39 4.50 2wudA1 THR 152 HB 0.01 0.00 0.22 -0.04 4.32 4.50 2wudA1 THR 152 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 2wudA1 GLU 153 H 0.00 0.20 0.25 -0.55 8.60 8.51 2wudA1 GLU 153 HA 0.01 0.10 0.44 -0.75 4.29 4.10 2wudA1 GLU 153 HB2 -0.00 0.05 0.20 -0.04 2.09 2.29 2wudA1 GLU 153 HB3 -0.01 0.04 0.23 -0.04 1.99 2.21 2wudA1 GLU 153 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2wudA1 GLU 153 HG3 0.00 0.00 0.08 -0.04 2.34 2.38 2wudA1 GLY 154 H -0.02 0.47 0.07 -0.55 8.43 8.41 2wudA1 GLY 154 HA2 -0.01 0.09 0.43 -0.51 4.01 4.02 2wudA1 GLY 154 HA3 -0.06 -0.00 0.25 -0.51 4.01 3.69 2wudA1 VAL 155 H 0.02 0.13 -0.18 -0.55 8.24 7.66 2wudA1 VAL 155 HA 0.08 0.03 0.51 -0.75 4.13 3.99 2wudA1 VAL 155 HB 0.01 0.06 0.14 -0.04 2.12 2.29 2wudA1 VAL 155 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 2wudA1 VAL 155 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 2wudA1 LYS 156 H 0.04 0.65 -0.15 -0.55 8.42 8.40 2wudA1 LYS 156 HA 0.04 0.03 0.43 -0.75 4.32 4.07 2wudA1 LYS 156 HB2 0.03 0.06 0.12 -0.04 1.87 2.05 2wudA1 LYS 156 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.72 2wudA1 LYS 156 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.37 2wudA1 LYS 156 HG3 0.02 0.22 -0.16 -0.04 1.46 1.49 2wudA1 LYS 156 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.59 2wudA1 LYS 156 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2wudA1 LYS 156 HE2 0.01 0.16 -0.12 -0.04 2.99 3.00 2wudA1 LYS 156 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.85 2wudA1 ARG 157 H 0.09 0.55 -0.14 -0.55 8.46 8.42 2wudA1 ARG 157 HA 0.11 0.04 0.46 -0.75 4.34 4.19 2wudA1 ARG 157 HB2 0.20 0.05 0.15 -0.04 1.90 2.26 2wudA1 ARG 157 HB3 0.20 -0.06 -0.03 -0.04 1.80 1.87 2wudA1 ARG 157 HG2 0.06 -0.07 -0.01 -0.04 1.67 1.61 2wudA1 ARG 157 HG3 0.05 0.18 0.05 -0.04 1.67 1.90 2wudA1 ARG 157 HD2 0.03 0.18 -0.19 -0.04 3.22 3.20 2wudA1 ARG 157 HD3 0.06 -0.08 -0.14 -0.04 3.22 3.02 2wudA1 LEU 158 H 0.20 0.46 -0.18 -0.55 8.37 8.30 2wudA1 LEU 158 HA -0.29 0.01 0.52 -0.75 4.35 3.83 2wudA1 LEU 158 HB2 0.08 -0.03 0.14 -0.04 1.64 1.79 2wudA1 LEU 158 HB3 0.09 0.14 0.19 -0.04 1.64 2.01 2wudA1 LEU 158 HG 0.03 0.07 -0.20 -0.04 1.64 1.50 2wudA1 LEU 158 HD13 -0.39 -0.02 0.10 -0.04 0.93 0.59 2wudA1 LEU 158 HD23 0.10 -0.02 0.02 -0.04 0.89 0.94 2wudA1 SER 159 H 0.07 0.57 -0.09 -0.55 8.46 8.47 2wudA1 SER 159 HA 0.08 0.02 0.47 -0.75 4.49 4.30 2wudA1 SER 159 HB2 0.05 0.11 0.19 -0.04 3.95 4.26 2wudA1 SER 159 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 2wudA1 LYS 160 H 0.08 0.53 -0.20 -0.55 8.42 8.27 2wudA1 LYS 160 HA 0.04 0.03 0.45 -0.75 4.32 4.08 2wudA1 LYS 160 HB2 0.06 0.10 0.14 -0.04 1.87 2.13 2wudA1 LYS 160 HB3 0.09 0.07 0.12 -0.04 1.79 2.02 2wudA1 LYS 160 HG2 0.04 -0.02 0.00 -0.04 1.46 1.44 2wudA1 LYS 160 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 2wudA1 LYS 160 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 2wudA1 LYS 160 HD3 0.06 -0.03 0.00 -0.04 1.68 1.67 2wudA1 LYS 160 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2wudA1 LYS 160 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 2wudA1 PHE 161 H 0.17 0.44 -0.17 -0.55 8.34 8.22 2wudA1 PHE 161 HA 0.02 0.11 0.33 -0.75 4.62 4.33 2wudA1 PHE 161 HB2 -0.03 -0.02 -0.03 -0.04 3.15 3.03 2wudA1 PHE 161 HB3 -0.12 0.10 0.11 -0.04 3.06 3.10 2wudA1 PHE 161 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.08 2wudA1 PHE 161 HE2 0.20 0.06 -0.22 -0.04 7.38 7.38 2wudA1 PHE 161 HZ 0.06 0.06 -0.24 -0.04 7.32 7.16 2wudA1 SER 162 H 0.11 0.47 -0.20 -0.55 8.46 8.30 2wudA1 SER 162 HA -0.03 0.00 0.33 -0.75 4.49 4.04 2wudA1 SER 162 HB2 0.05 0.11 0.10 -0.04 3.95 4.16 2wudA1 SER 162 HB3 0.03 -0.03 0.03 -0.04 3.93 3.91 2wudA1 VAL 163 H -0.01 0.33 -0.43 -0.55 8.24 7.59 2wudA1 VAL 163 HA -0.04 0.04 0.61 -0.75 4.13 3.99 2wudA1 VAL 163 HB -0.00 0.08 0.20 -0.04 2.12 2.35 2wudA1 VAL 163 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 2wudA1 VAL 163 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 2wudA1 ALA 164 H -0.08 0.73 -0.00 -0.55 8.40 8.49 2wudA1 ALA 164 HA -0.09 0.17 0.86 -0.75 4.34 4.53 2wudA1 ALA 164 HB3 -0.03 -0.04 0.06 -0.04 1.41 1.36 2wudA1 PRO 165 HA -1.58 0.05 0.40 -0.51 4.44 2.80 2wudA1 PRO 165 HB2 -0.24 -0.07 0.22 -0.04 2.28 2.16 2wudA1 PRO 165 HB3 -0.85 0.03 0.04 -0.04 2.02 1.21 2wudA1 PRO 165 HG2 -0.18 -0.03 0.05 -0.04 2.03 1.83 2wudA1 PRO 165 HG3 -0.31 0.17 -0.02 -0.04 2.03 1.83 2wudA1 PRO 165 HD2 -0.13 -0.02 0.06 -0.04 3.68 3.56 2wudA1 PRO 165 HD3 -0.17 0.36 -0.23 -0.04 3.65 3.57 2wudA1 THR 166 H 0.01 0.51 0.30 -0.55 8.28 8.55 2wudA1 THR 166 HA 0.14 0.26 0.88 -0.75 4.39 4.92 2wudA1 THR 166 HB -0.02 -0.09 0.12 -0.04 4.32 4.29 2wudA1 THR 166 HG23 0.00 0.06 -0.17 -0.04 1.22 1.07 2wudA1 ARG 167 H -0.47 0.23 0.16 -0.55 8.46 7.83 2wudA1 ARG 167 HA -0.76 0.12 0.42 -0.75 4.34 3.35 2wudA1 ARG 167 HB2 -0.91 0.09 0.13 -0.04 1.90 1.17 2wudA1 ARG 167 HB3 -0.31 -0.02 0.10 -0.04 1.80 1.53 2wudA1 ARG 167 HG2 -0.19 -0.05 -0.14 -0.04 1.67 1.25 2wudA1 ARG 167 HG3 -0.35 0.04 -0.03 -0.04 1.67 1.29 2wudA1 ARG 167 HD2 -0.16 0.04 -0.01 -0.04 3.22 3.05 2wudA1 ARG 167 HD3 -0.12 0.00 -0.05 -0.04 3.22 3.01 2wudA1 GLU 168 H -0.10 0.12 -0.13 -0.55 8.60 7.94 2wudA1 GLU 168 HA -0.03 0.08 0.38 -0.75 4.29 3.96 2wudA1 GLU 168 HB2 -0.01 0.00 0.05 -0.04 2.09 2.10 2wudA1 GLU 168 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 2wudA1 GLU 168 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 2wudA1 GLU 168 HG3 -0.03 0.03 0.03 -0.04 2.34 2.32 2wudA1 ASN 169 H 0.08 0.12 -0.24 -0.55 8.53 7.94 2wudA1 ASN 169 HA 0.11 0.06 0.50 -0.75 4.76 4.67 2wudA1 ASN 169 HB2 0.26 0.09 0.20 -0.04 2.88 3.39 2wudA1 ASN 169 HB3 0.23 0.01 -0.00 -0.04 2.79 2.99 2wudA1 ASN 169 HD21 0.03 -0.06 0.04 -0.04 7.03 6.99 2wudA1 ASN 169 HD22 0.03 0.67 0.20 -0.04 7.74 8.60 2wudA1 LEU 170 H 0.22 0.48 -0.17 -0.55 8.37 8.35 2wudA1 LEU 170 HA -0.05 0.05 0.50 -0.75 4.35 4.09 2wudA1 LEU 170 HB2 -0.01 0.10 0.04 -0.04 1.64 1.73 2wudA1 LEU 170 HB3 0.07 0.08 0.11 -0.04 1.64 1.86 2wudA1 LEU 170 HG 0.06 -0.08 -0.12 -0.04 1.64 1.45 2wudA1 LEU 170 HD13 -0.60 -0.00 -0.02 -0.04 0.93 0.27 2wudA1 LEU 170 HD23 0.13 0.01 -0.16 -0.04 0.89 0.83 2wudA1 GLU 171 H 0.03 0.60 -0.08 -0.55 8.60 8.61 2wudA1 GLU 171 HA 0.02 -0.01 0.43 -0.75 4.29 3.98 2wudA1 GLU 171 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2wudA1 GLU 171 HB3 -0.00 0.10 0.13 -0.04 1.99 2.18 2wudA1 GLU 171 HG2 -0.02 0.02 -0.21 -0.04 2.34 2.09 2wudA1 GLU 171 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 2wudA1 ALA 172 H 0.06 0.46 -0.23 -0.55 8.40 8.14 2wudA1 ALA 172 HA -0.00 0.02 0.41 -0.75 4.34 4.01 2wudA1 ALA 172 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 2wudA1 PHE 173 H 0.19 0.45 -0.28 -0.55 8.34 8.15 2wudA1 PHE 173 HA -0.04 0.00 0.46 -0.75 4.62 4.30 2wudA1 PHE 173 HB2 0.01 0.07 -0.08 -0.04 3.15 3.11 2wudA1 PHE 173 HB3 -0.05 0.14 0.21 -0.04 3.06 3.32 2wudA1 PHE 173 HD2 -0.03 0.05 -0.05 -0.04 7.28 7.20 2wudA1 PHE 173 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.34 2wudA1 PHE 173 HZ 0.12 -0.06 -0.09 -0.04 7.32 7.24 2wudA1 LEU 174 H 0.04 0.70 -0.04 -0.55 8.37 8.52 2wudA1 LEU 174 HA -0.56 -0.03 0.32 -0.75 4.35 3.32 2wudA1 LEU 174 HB2 -0.03 0.11 0.12 -0.04 1.64 1.80 2wudA1 LEU 174 HB3 -0.12 -0.07 -0.03 -0.04 1.64 1.37 2wudA1 LEU 174 HG 0.22 0.13 0.02 -0.04 1.64 1.97 2wudA1 LEU 174 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.87 2wudA1 LEU 174 HD23 0.27 -0.03 -0.05 -0.04 0.89 1.05 2wudA1 ARG 175 H -0.14 0.53 -0.33 -0.55 8.46 7.96 2wudA1 ARG 175 HA -0.20 -0.02 0.40 -0.75 4.34 3.77 2wudA1 ARG 175 HB2 -0.09 0.14 0.12 -0.04 1.90 2.03 2wudA1 ARG 175 HB3 -0.10 -0.06 0.08 -0.04 1.80 1.68 2wudA1 ARG 175 HG2 -0.08 -0.04 0.08 -0.04 1.67 1.59 2wudA1 ARG 175 HG3 -0.07 0.15 0.09 -0.04 1.67 1.79 2wudA1 ARG 175 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2wudA1 ARG 175 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 2wudA1 VAL 176 H -0.27 0.45 -0.41 -0.55 8.24 7.46 2wudA1 VAL 176 HA -0.17 0.22 0.91 -0.75 4.13 4.33 2wudA1 VAL 176 HB -0.14 -0.16 0.15 -0.04 2.12 1.93 2wudA1 VAL 176 HG13 -0.08 0.02 -0.02 -0.04 0.97 0.85 2wudA1 VAL 176 HG23 -0.19 0.04 0.02 -0.04 0.95 0.79 2wudA1 MET 177 H -0.54 0.60 -0.36 -0.55 8.47 7.62 2wudA1 MET 177 HA -0.48 0.01 0.78 -0.75 4.52 4.07 2wudA1 MET 177 HB2 -1.60 0.21 0.06 -0.04 2.15 0.78 2wudA1 MET 177 HB3 -2.38 -0.17 0.07 -0.04 2.03 -0.49 2wudA1 MET 177 HG2 -0.95 0.23 0.04 -0.04 2.63 1.90 2wudA1 MET 177 HG3 -0.93 -0.03 0.00 -0.04 2.56 1.56 2wudA1 MET 177 HE3 -0.70 0.06 -0.22 -0.04 2.10 1.21 2wudA1 VAL 178 H -0.33 0.44 -0.22 -0.55 8.24 7.58 2wudA1 VAL 178 HA -0.11 -0.07 0.94 -0.75 4.13 4.13 2wudA1 VAL 178 HB -0.04 -0.08 -0.07 -0.04 2.12 1.88 2wudA1 VAL 178 HG13 -0.28 -0.00 -0.23 -0.04 0.97 0.42 2wudA1 VAL 178 HG23 -0.20 0.04 -0.24 -0.04 0.95 0.51 2wudA1 TYR 179 H 0.13 -0.06 0.08 -0.55 8.29 7.88 2wudA1 TYR 179 HA -0.03 0.21 0.57 -0.75 4.56 4.55 2wudA1 TYR 179 HB2 0.01 -0.10 -0.29 -0.04 3.06 2.64 2wudA1 TYR 179 HB3 0.01 0.03 -0.09 -0.04 2.98 2.89 2wudA1 TYR 179 HD2 0.01 0.06 -0.10 -0.04 7.15 7.07 2wudA1 TYR 179 HE2 0.01 0.05 -0.01 -0.04 6.85 6.86 2wudA1 ASP 180 H 0.09 0.04 -0.03 -0.55 8.40 7.95 2wudA1 ASP 180 HA -0.17 0.17 0.67 -0.75 4.63 4.54 2wudA1 ASP 180 HB2 0.08 0.09 0.08 -0.04 2.71 2.92 2wudA1 ASP 180 HB3 0.05 -0.01 0.19 -0.04 2.70 2.89 2wudA1 LYS 181 H -0.14 0.32 0.14 -0.55 8.42 8.19 2wudA1 LYS 181 HA -0.10 0.09 0.26 -0.75 4.32 3.82 2wudA1 LYS 181 HB2 -0.09 -0.00 0.08 -0.04 1.87 1.81 2wudA1 LYS 181 HB3 -0.09 0.02 0.14 -0.04 1.79 1.83 2wudA1 LYS 181 HG2 -0.13 0.16 0.01 -0.04 1.46 1.45 2wudA1 LYS 181 HG3 -0.15 0.07 0.09 -0.04 1.46 1.42 2wudA1 LYS 181 HD2 -0.09 -0.05 0.05 -0.04 1.69 1.56 2wudA1 LYS 181 HD3 -0.10 0.05 0.06 -0.04 1.68 1.65 2wudA1 LYS 181 HE2 -0.11 0.07 0.07 -0.04 2.99 2.97 2wudA1 LYS 181 HE3 -0.12 -0.03 0.07 -0.04 2.99 2.86 2wudA1 ASN 182 H -0.05 0.05 -0.42 -0.55 8.53 7.57 2wudA1 ASN 182 HA -0.02 0.16 0.44 -0.75 4.76 4.57 2wudA1 ASN 182 HB2 -0.01 -0.02 -0.03 -0.04 2.88 2.78 2wudA1 ASN 182 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 2wudA1 ASN 182 HD21 -0.02 0.03 -0.00 -0.04 7.03 6.99 2wudA1 ASN 182 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2wudA1 LEU 183 H -0.01 0.39 -0.42 -0.55 8.37 7.78 2wudA1 LEU 183 HA 0.03 0.08 0.46 -0.75 4.35 4.17 2wudA1 LEU 183 HB2 0.02 0.12 0.06 -0.04 1.64 1.80 2wudA1 LEU 183 HB3 0.09 -0.05 0.07 -0.04 1.64 1.71 2wudA1 LEU 183 HG 0.04 -0.04 0.02 -0.04 1.64 1.61 2wudA1 LEU 183 HD13 0.09 -0.02 0.02 -0.04 0.93 0.98 2wudA1 LEU 183 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 2wudA1 ILE 184 H -0.02 0.49 -0.53 -0.55 8.25 7.64 2wudA1 ILE 184 HA 0.03 0.06 0.66 -0.75 4.18 4.18 2wudA1 ILE 184 HB -0.05 0.12 0.17 -0.04 1.89 2.08 2wudA1 ILE 184 HG12 -0.11 -0.05 -0.11 -0.04 1.49 1.19 2wudA1 ILE 184 HG13 -0.17 0.00 -0.31 -0.04 1.21 0.70 2wudA1 ILE 184 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2wudA1 ILE 184 HD13 -0.15 -0.01 -0.27 -0.04 0.88 0.42 2wudA1 THR 185 H 0.03 0.23 0.05 -0.55 8.28 8.04 2wudA1 THR 185 HA 0.01 0.23 0.60 -0.75 4.39 4.47 2wudA1 THR 185 HB 0.02 -0.02 0.17 -0.04 4.32 4.44 2wudA1 THR 185 HG23 0.02 0.06 -0.02 -0.04 1.22 1.23 2wudA1 PRO 186 HA 0.01 0.10 0.54 -0.51 4.44 4.58 2wudA1 PRO 186 HB2 0.01 0.03 0.04 -0.04 2.28 2.33 2wudA1 PRO 186 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2wudA1 PRO 186 HG2 0.01 0.08 0.11 -0.04 2.03 2.18 2wudA1 PRO 186 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2wudA1 PRO 186 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 2wudA1 PRO 186 HD3 0.01 0.23 0.26 -0.04 3.65 4.11 2wudA1 GLU 187 H 0.02 0.17 -0.05 -0.55 8.60 8.20 2wudA1 GLU 187 HA 0.03 0.11 0.53 -0.75 4.29 4.21 2wudA1 GLU 187 HB2 0.03 0.06 -0.01 -0.04 2.09 2.13 2wudA1 GLU 187 HB3 0.02 0.06 0.08 -0.04 1.99 2.12 2wudA1 GLU 187 HG2 0.02 -0.10 0.02 -0.04 2.34 2.25 2wudA1 GLU 187 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 2wudA1 LEU 188 H 0.04 0.07 -0.27 -0.55 8.37 7.66 2wudA1 LEU 188 HA 0.06 0.08 0.57 -0.75 4.35 4.30 2wudA1 LEU 188 HB2 0.06 0.02 0.12 -0.04 1.64 1.80 2wudA1 LEU 188 HB3 0.07 0.09 0.12 -0.04 1.64 1.88 2wudA1 LEU 188 HG 0.14 0.00 -0.29 -0.04 1.64 1.46 2wudA1 LEU 188 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 2wudA1 LEU 188 HD23 0.24 0.01 0.00 -0.04 0.89 1.09 2wudA1 VAL 189 H 0.05 0.53 -0.12 -0.55 8.24 8.14 2wudA1 VAL 189 HA 0.09 0.01 0.39 -0.75 4.13 3.86 2wudA1 VAL 189 HB 0.03 0.08 0.16 -0.04 2.12 2.34 2wudA1 VAL 189 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2wudA1 VAL 189 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 2wudA1 ASP 190 H 0.06 0.62 -0.11 -0.55 8.40 8.42 2wudA1 ASP 190 HA 0.14 0.00 0.36 -0.75 4.63 4.37 2wudA1 ASP 190 HB2 0.06 0.04 0.14 -0.04 2.71 2.91 2wudA1 ASP 190 HB3 0.08 -0.01 0.01 -0.04 2.70 2.74 2wudA1 GLN 191 H 0.07 0.47 -0.21 -0.55 8.47 8.25 2wudA1 GLN 191 HA 0.06 0.02 0.43 -0.75 4.36 4.12 2wudA1 GLN 191 HB2 0.05 0.09 0.17 -0.04 2.15 2.42 2wudA1 GLN 191 HB3 0.06 0.05 0.16 -0.04 2.02 2.25 2wudA1 GLN 191 HG2 0.04 -0.02 0.05 -0.04 2.40 2.43 2wudA1 GLN 191 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 2wudA1 GLN 191 HE21 0.06 -0.01 -0.06 -0.04 6.97 6.92 2wudA1 GLN 191 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.66 2wudA1 ARG 192 H 0.10 0.55 -0.10 -0.55 8.46 8.46 2wudA1 ARG 192 HA 0.07 0.09 0.48 -0.75 4.34 4.23 2wudA1 ARG 192 HB2 0.13 0.08 0.09 -0.04 1.90 2.15 2wudA1 ARG 192 HB3 0.10 -0.10 -0.03 -0.04 1.80 1.73 2wudA1 ARG 192 HG2 0.11 0.13 0.03 -0.04 1.67 1.89 2wudA1 ARG 192 HG3 0.18 -0.05 -0.06 -0.04 1.67 1.70 2wudA1 ARG 192 HD2 0.08 -0.00 -0.15 -0.04 3.22 3.11 2wudA1 ARG 192 HD3 0.05 0.01 -0.09 -0.04 3.22 3.15 2wudA1 PHE 193 H 0.23 0.68 -0.10 -0.55 8.34 8.59 2wudA1 PHE 193 HA 0.05 0.00 0.36 -0.75 4.62 4.28 2wudA1 PHE 193 HB2 0.06 -0.00 0.08 -0.04 3.15 3.25 2wudA1 PHE 193 HB3 0.06 0.07 0.11 -0.04 3.06 3.26 2wudA1 PHE 193 HD2 0.15 0.01 -0.13 -0.04 7.28 7.27 2wudA1 PHE 193 HE2 0.17 0.09 -0.27 -0.04 7.38 7.32 2wudA1 PHE 193 HZ 0.06 0.10 0.05 -0.04 7.32 7.49 2wudA1 ALA 194 H 0.12 0.59 -0.12 -0.55 8.40 8.45 2wudA1 ALA 194 HA -0.11 0.01 0.37 -0.75 4.34 3.86 2wudA1 ALA 194 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2wudA1 LEU 195 H 0.00 0.33 -0.27 -0.55 8.37 7.89 2wudA1 LEU 195 HA -0.04 0.02 0.51 -0.75 4.35 4.10 2wudA1 LEU 195 HB2 0.02 0.08 0.24 -0.04 1.64 1.93 2wudA1 LEU 195 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.65 2wudA1 LEU 195 HG 0.01 0.12 0.10 -0.04 1.64 1.83 2wudA1 LEU 195 HD13 0.03 -0.03 0.01 -0.04 0.93 0.91 2wudA1 LEU 195 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2wudA1 ALA 196 H -0.02 0.73 0.01 -0.55 8.40 8.58 2wudA1 ALA 196 HA 0.02 0.12 0.24 -0.75 4.34 3.97 2wudA1 ALA 196 HB3 0.02 -0.06 -0.02 -0.04 1.41 1.31 2wudA1 SER 197 H -0.21 0.38 -0.42 -0.55 8.46 7.66 2wudA1 SER 197 HA -0.08 0.19 0.69 -0.75 4.49 4.53 2wudA1 SER 197 HB2 -0.32 -0.04 0.13 -0.04 3.95 3.68 2wudA1 SER 197 HB3 -0.70 -0.06 -0.04 -0.04 3.93 3.09 2wudA1 THR 198 H -0.08 0.26 -0.24 -0.55 8.28 7.67 2wudA1 THR 198 HA -0.06 0.11 0.62 -0.75 4.39 4.30 2wudA1 THR 198 HB -0.04 -0.06 0.18 -0.04 4.32 4.36 2wudA1 THR 198 HG23 -0.05 0.05 0.14 -0.04 1.22 1.32 2wudA1 PRO 199 HA -0.03 0.12 0.52 -0.51 4.44 4.53 2wudA1 PRO 199 HB2 -0.02 0.00 0.10 -0.04 2.28 2.32 2wudA1 PRO 199 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 2wudA1 PRO 199 HG2 -0.02 0.03 0.14 -0.04 2.03 2.14 2wudA1 PRO 199 HG3 -0.03 0.08 0.15 -0.04 2.03 2.19 2wudA1 PRO 199 HD2 -0.03 0.06 0.29 -0.04 3.68 3.96 2wudA1 PRO 199 HD3 -0.04 0.24 0.29 -0.04 3.65 4.09 2wudA1 GLU 200 H -0.02 0.11 -0.14 -0.55 8.60 8.00 2wudA1 GLU 200 HA -0.01 0.09 0.40 -0.75 4.29 4.01 2wudA1 GLU 200 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 2wudA1 GLU 200 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2wudA1 GLU 200 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.23 2wudA1 GLU 200 HG3 -0.02 0.08 -0.05 -0.04 2.34 2.31 2wudA1 SER 201 H -0.03 0.08 -0.25 -0.55 8.46 7.71 2wudA1 SER 201 HA -0.06 0.10 0.64 -0.75 4.49 4.42 2wudA1 SER 201 HB2 -0.02 0.08 0.03 -0.04 3.95 3.99 2wudA1 SER 201 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2wudA1 LEU 202 H -0.03 0.55 -0.10 -0.55 8.37 8.24 2wudA1 LEU 202 HA -0.02 0.03 0.58 -0.75 4.35 4.19 2wudA1 LEU 202 HB2 -0.04 0.05 0.18 -0.04 1.64 1.79 2wudA1 LEU 202 HB3 -0.05 -0.04 0.08 -0.04 1.64 1.59 2wudA1 LEU 202 HG -0.05 0.27 -0.06 -0.04 1.64 1.75 2wudA1 LEU 202 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 2wudA1 LEU 202 HD23 -0.07 -0.01 0.03 -0.04 0.89 0.80 2wudA1 THR 203 H -0.03 0.50 -0.15 -0.55 8.28 8.06 2wudA1 THR 203 HA -0.03 -0.01 0.49 -0.75 4.39 4.09 2wudA1 THR 203 HB -0.01 0.19 0.16 -0.04 4.32 4.61 2wudA1 THR 203 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 2wudA1 ALA 204 H -0.03 0.43 -0.16 -0.55 8.40 8.10 2wudA1 ALA 204 HA 0.03 0.09 0.44 -0.75 4.34 4.14 2wudA1 ALA 204 HB3 -0.09 0.02 0.21 -0.04 1.41 1.51 2wudA1 THR 205 H -0.04 0.65 -0.05 -0.55 8.28 8.29 2wudA1 THR 205 HA -0.03 -0.08 0.42 -0.75 4.39 3.95 2wudA1 THR 205 HB -0.01 0.19 0.24 -0.04 4.32 4.69 2wudA1 THR 205 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 2wudA1 ARG 206 H -0.04 0.62 -0.15 -0.55 8.46 8.35 2wudA1 ARG 206 HA -0.05 -0.02 0.49 -0.75 4.34 4.00 2wudA1 ARG 206 HB2 -0.04 0.06 0.16 -0.04 1.90 2.03 2wudA1 ARG 206 HB3 -0.04 0.15 0.24 -0.04 1.80 2.11 2wudA1 ARG 206 HG2 -0.06 0.03 -0.11 -0.04 1.67 1.49 2wudA1 ARG 206 HG3 -0.04 -0.07 0.06 -0.04 1.67 1.58 2wudA1 ARG 206 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.11 2wudA1 ARG 206 HD3 -0.03 0.01 0.03 -0.04 3.22 3.18 2wudA1 ALA 207 H -0.06 0.72 -0.05 -0.55 8.40 8.45 2wudA1 ALA 207 HA -0.19 0.04 0.44 -0.75 4.34 3.87 2wudA1 ALA 207 HB3 -0.14 -0.01 -0.09 -0.04 1.41 1.13 2wudA1 MET 208 H -0.07 0.64 -0.20 -0.55 8.47 8.30 2wudA1 MET 208 HA -0.04 -0.04 0.37 -0.75 4.52 4.06 2wudA1 MET 208 HB2 -0.03 0.07 0.09 -0.04 2.15 2.23 2wudA1 MET 208 HB3 -0.11 0.16 0.18 -0.04 2.03 2.23 2wudA1 MET 208 HG2 0.01 -0.06 -0.03 -0.04 2.63 2.51 2wudA1 MET 208 HG3 -0.50 -0.03 -0.21 -0.04 2.56 1.78 2wudA1 MET 208 HE3 -0.65 0.01 -0.05 -0.04 2.10 1.37 2wudA1 GLY 209 H -0.19 0.65 -0.03 -0.55 8.43 8.32 2wudA1 GLY 209 HA2 -0.36 -0.06 0.40 -0.51 4.01 3.48 2wudA1 GLY 209 HA3 -0.09 0.09 0.34 -0.51 4.01 3.85 2wudA1 LYS 210 H -0.17 0.58 -0.19 -0.55 8.42 8.08 2wudA1 LYS 210 HA -0.05 -0.00 0.44 -0.75 4.32 3.95 2wudA1 LYS 210 HB2 -0.08 -0.01 0.12 -0.04 1.87 1.86 2wudA1 LYS 210 HB3 -0.16 0.18 0.18 -0.04 1.79 1.96 2wudA1 LYS 210 HG2 -0.10 -0.00 -0.01 -0.04 1.46 1.31 2wudA1 LYS 210 HG3 -0.08 -0.05 -0.23 -0.04 1.46 1.06 2wudA1 LYS 210 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 2wudA1 LYS 210 HD3 -0.03 -0.03 0.06 -0.04 1.68 1.65 2wudA1 LYS 210 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 2wudA1 LYS 210 HE3 -0.05 0.04 0.03 -0.04 2.99 2.97 2wudA1 SER 211 H -0.29 0.46 -0.28 -0.55 8.46 7.81 2wudA1 SER 211 HA -0.05 0.02 0.39 -0.75 4.49 4.10 2wudA1 SER 211 HB2 0.10 -0.11 -0.18 -0.04 3.95 3.73 2wudA1 SER 211 HB3 -0.26 0.16 0.07 -0.04 3.93 3.86 2wudA1 PHE 212 H -0.27 0.45 -0.31 -0.55 8.34 7.66 2wudA1 PHE 212 HA 0.11 -0.07 0.43 -0.75 4.62 4.34 2wudA1 PHE 212 HB2 0.04 0.21 0.12 -0.04 3.15 3.48 2wudA1 PHE 212 HB3 0.06 -0.07 0.06 -0.04 3.06 3.07 2wudA1 PHE 212 HD2 0.08 -0.02 0.06 -0.04 7.28 7.36 2wudA1 PHE 212 HE2 0.08 -0.08 -0.02 -0.04 7.38 7.33 2wudA1 PHE 212 HZ 0.06 -0.08 -0.05 -0.04 7.32 7.20 2wudA1 ALA 213 H 0.11 0.39 -0.39 -0.55 8.40 7.96 2wudA1 ALA 213 HA 0.09 0.07 0.46 -0.75 4.34 4.21 2wudA1 ALA 213 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 2wudA1 GLY 214 H 0.14 0.37 -0.68 -0.55 8.43 7.71 2wudA1 GLY 214 HA2 0.08 0.07 0.48 -0.51 4.01 4.13 2wudA1 GLY 214 HA3 0.11 -0.03 0.31 -0.51 4.01 3.89 2wudA1 ALA 215 H 0.10 0.16 0.19 -0.55 8.40 8.30 2wudA1 ALA 215 HA 0.30 0.19 0.61 -0.75 4.34 4.69 2wudA1 ALA 215 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 2wudA1 ASP 216 H 0.10 0.07 -0.34 -0.55 8.40 7.68 2wudA1 ASP 216 HA -0.10 0.22 0.74 -0.75 4.63 4.74 2wudA1 ASP 216 HB2 -0.00 0.00 0.19 -0.04 2.71 2.86 2wudA1 ASP 216 HB3 0.01 0.07 0.06 -0.04 2.70 2.79 2wudA1 PHE 217 H 0.17 0.34 -0.54 -0.55 8.34 7.75 2wudA1 PHE 217 HA 0.10 0.02 0.31 -0.75 4.62 4.29 2wudA1 PHE 217 HB2 0.09 -0.03 0.07 -0.04 3.15 3.24 2wudA1 PHE 217 HB3 0.08 0.31 0.12 -0.04 3.06 3.53 2wudA1 PHE 217 HD2 0.05 0.07 -0.10 -0.04 7.28 7.26 2wudA1 PHE 217 HE2 0.04 0.01 0.00 -0.04 7.38 7.39 2wudA1 PHE 217 HZ 0.03 0.00 0.01 -0.04 7.32 7.32 2wudA1 GLU 218 H -0.96 0.17 -0.28 -0.55 8.60 6.99 2wudA1 GLU 218 HA -0.15 0.07 0.38 -0.75 4.29 3.84 2wudA1 GLU 218 HB2 -0.39 0.00 0.02 -0.04 2.09 1.67 2wudA1 GLU 218 HB3 -0.23 0.07 -0.07 -0.04 1.99 1.72 2wudA1 GLU 218 HG2 -0.20 0.01 0.04 -0.04 2.34 2.15 2wudA1 GLU 218 HG3 -0.83 -0.01 0.03 -0.04 2.34 1.49 2wudA1 ALA 219 H -0.11 0.35 -0.37 -0.55 8.40 7.73 2wudA1 ALA 219 HA -0.07 0.11 0.32 -0.75 4.34 3.94 2wudA1 ALA 219 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 2wudA1 GLY 220 H 0.07 0.55 -0.42 -0.55 8.43 8.08 2wudA1 GLY 220 HA2 0.11 0.01 0.61 -0.51 4.01 4.23 2wudA1 GLY 220 HA3 0.16 -0.00 0.31 -0.51 4.01 3.96 2wudA1 MET 221 H -0.01 0.45 -0.23 -0.55 8.47 8.14 2wudA1 MET 221 HA 0.13 0.12 0.64 -0.75 4.52 4.67 2wudA1 MET 221 HB2 -0.24 0.13 0.24 -0.04 2.15 2.24 2wudA1 MET 221 HB3 -0.48 -0.05 0.16 -0.04 2.03 1.61 2wudA1 MET 221 HG2 0.33 -0.01 -0.02 -0.04 2.63 2.90 2wudA1 MET 221 HG3 0.18 0.03 -0.01 -0.04 2.56 2.72 2wudA1 MET 221 HE3 0.30 -0.00 -0.01 -0.04 2.10 2.36 2wudA1 MET 222 H 0.07 0.57 -0.16 -0.55 8.47 8.40 2wudA1 MET 222 HA -0.11 0.10 0.09 -0.75 4.52 3.84 2wudA1 MET 222 HB2 0.10 -0.03 -0.46 -0.04 2.15 1.73 2wudA1 MET 222 HB3 0.04 -0.03 -0.10 -0.04 2.03 1.90 2wudA1 MET 222 HG2 -0.01 0.04 -0.14 -0.04 2.63 2.48 2wudA1 MET 222 HG3 0.02 0.07 -0.23 -0.04 2.56 2.38 2wudA1 MET 222 HE3 0.11 -0.02 0.01 -0.04 2.10 2.16 2wudA1 TRP 223 H 0.17 0.28 -0.24 -0.55 7.97 7.63 2wudA1 TRP 223 HA 0.08 0.06 0.46 -0.75 4.62 4.46 2wudA1 TRP 223 HB2 0.05 -0.06 -0.01 -0.04 3.23 3.17 2wudA1 TRP 223 HB3 0.07 0.24 -0.13 -0.04 3.23 3.37 2wudA1 TRP 223 HD1 0.07 0.22 -0.11 -0.04 7.22 7.35 2wudA1 TRP 223 HE1 0.06 -0.03 -0.01 -0.04 10.20 10.18 2wudA1 TRP 223 HE3 0.04 0.00 -0.31 -0.04 7.59 7.28 2wudA1 TRP 223 HZ2 0.05 -0.02 -0.03 -0.04 7.44 7.40 2wudA1 TRP 223 HZ3 0.02 0.01 -0.08 -0.04 7.13 7.03 2wudA1 TRP 223 HH2 0.03 -0.01 -0.04 -0.04 7.19 7.13 2wudA1 ARG 224 H -0.72 0.46 -0.42 -0.55 8.46 7.22 2wudA1 ARG 224 HA -0.17 0.10 0.55 -0.75 4.34 4.07 2wudA1 ARG 224 HB2 -0.48 0.13 0.04 -0.04 1.90 1.55 2wudA1 ARG 224 HB3 -0.32 -0.04 0.08 -0.04 1.80 1.49 2wudA1 ARG 224 HG2 -1.76 -0.04 -0.05 -0.04 1.67 -0.22 2wudA1 ARG 224 HG3 -2.13 0.05 0.03 -0.04 1.67 -0.43 2wudA1 ARG 224 HD2 -0.36 -0.02 0.01 -0.04 3.22 2.80 2wudA1 ARG 224 HD3 -0.56 -0.06 0.01 -0.04 3.22 2.58 2wudA1 GLU 225 H -0.06 0.51 -0.26 -0.55 8.60 8.25 2wudA1 GLU 225 HA -0.06 0.25 0.89 -0.75 4.29 4.62 2wudA1 GLU 225 HB2 -0.10 0.04 -0.01 -0.04 2.09 1.98 2wudA1 GLU 225 HB3 -0.15 0.02 -0.01 -0.04 1.99 1.80 2wudA1 GLU 225 HG2 -0.10 0.04 -0.17 -0.04 2.34 2.07 2wudA1 GLU 225 HG3 -0.15 -0.06 -0.30 -0.04 2.34 1.78 2wudA1 VAL 226 H 0.05 0.26 0.03 -0.55 8.24 8.03 2wudA1 VAL 226 HA -0.04 0.07 0.20 -0.75 4.13 3.61 2wudA1 VAL 226 HB 0.07 0.04 0.05 -0.04 2.12 2.24 2wudA1 VAL 226 HG13 0.07 0.04 -0.04 -0.04 0.97 1.00 2wudA1 VAL 226 HG23 0.15 0.01 -0.07 -0.04 0.95 1.00 2wudA1 TYR 227 H 0.22 0.06 -0.51 -0.55 8.29 7.52 2wudA1 TYR 227 HA 0.03 0.40 0.38 -0.75 4.56 4.62 2wudA1 TYR 227 HB2 0.02 0.06 0.12 -0.04 3.06 3.22 2wudA1 TYR 227 HB3 0.03 -0.08 0.02 -0.04 2.98 2.91 2wudA1 TYR 227 HD2 0.00 -0.02 -0.21 -0.04 7.15 6.88 2wudA1 TYR 227 HE2 -0.02 0.07 0.02 -0.04 6.85 6.87 2wudA1 ARG 228 H -0.49 0.47 -0.35 -0.55 8.46 7.54 2wudA1 ARG 228 HA -0.22 0.10 0.64 -0.75 4.34 4.10 2wudA1 ARG 228 HB2 -0.32 0.09 0.06 -0.04 1.90 1.68 2wudA1 ARG 228 HB3 -0.22 -0.05 0.09 -0.04 1.80 1.57 2wudA1 ARG 228 HG2 -0.54 -0.03 -0.02 -0.04 1.67 1.04 2wudA1 ARG 228 HG3 -1.24 0.03 0.03 -0.04 1.67 0.45 2wudA1 ARG 228 HD2 -0.19 0.00 0.03 -0.04 3.22 3.01 2wudA1 ARG 228 HD3 -0.18 -0.07 0.01 -0.04 3.22 2.94 2wudA1 LEU 229 H -0.06 0.50 -0.18 -0.55 8.37 8.08 2wudA1 LEU 229 HA -0.03 0.02 0.49 -0.75 4.35 4.08 2wudA1 LEU 229 HB2 0.03 0.09 0.13 -0.04 1.64 1.84 2wudA1 LEU 229 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.57 2wudA1 LEU 229 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 2wudA1 LEU 229 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.88 2wudA1 LEU 229 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 2wudA1 ARG 230 H 0.00 0.10 0.21 -0.55 8.46 8.21 2wudA1 ARG 230 HA 0.02 0.19 0.78 -0.75 4.34 4.57 2wudA1 ARG 230 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 2wudA1 ARG 230 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 2wudA1 ARG 230 HG2 0.00 0.02 -0.08 -0.04 1.67 1.57 2wudA1 ARG 230 HG3 -0.02 0.20 -0.02 -0.04 1.67 1.80 2wudA1 ARG 230 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2wudA1 ARG 230 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13 2wudA1 GLN 231 H 0.03 0.01 -0.00 -0.55 8.47 7.96 2wudA1 GLN 231 HA 0.03 0.13 0.61 -0.75 4.36 4.37 2wudA1 GLN 231 HB2 0.04 -0.03 -0.11 -0.04 2.15 2.02 2wudA1 GLN 231 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 2wudA1 GLN 231 HG2 0.08 -0.10 -0.29 -0.04 2.40 2.05 2wudA1 GLN 231 HG3 0.08 0.17 -0.12 -0.04 2.39 2.48 2wudA1 GLN 231 HE21 0.05 -0.05 0.00 -0.04 6.97 6.93 2wudA1 GLN 231 HE22 0.07 0.45 -0.17 -0.04 7.69 7.99 2wudA1 PRO 232 HA 0.14 0.24 0.60 -0.51 4.44 4.92 2wudA1 PRO 232 HB2 0.01 -0.05 0.02 -0.04 2.28 2.21 2wudA1 PRO 232 HB3 0.17 0.08 0.09 -0.04 2.02 2.31 2wudA1 PRO 232 HG2 -0.10 0.02 0.09 -0.04 2.03 2.00 2wudA1 PRO 232 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2wudA1 PRO 232 HD2 -0.01 0.03 0.19 -0.04 3.68 3.84 2wudA1 PRO 232 HD3 0.01 0.17 0.19 -0.04 3.65 3.97 2wudA1 VAL 233 H 0.20 0.50 0.10 -0.55 8.24 8.49 2wudA1 VAL 233 HA 0.20 0.18 0.91 -0.75 4.13 4.67 2wudA1 VAL 233 HB 0.10 -0.01 0.02 -0.04 2.12 2.19 2wudA1 VAL 233 HG13 0.09 -0.04 -0.25 -0.04 0.97 0.72 2wudA1 VAL 233 HG23 0.10 0.06 -0.24 -0.04 0.95 0.82 2wudA1 LEU 234 H -0.18 0.76 0.28 -0.55 8.37 8.69 2wudA1 LEU 234 HA -0.23 0.17 0.99 -0.75 4.35 4.53 2wudA1 LEU 234 HB2 -1.76 0.06 -0.00 -0.04 1.64 -0.10 2wudA1 LEU 234 HB3 -0.81 -0.01 0.21 -0.04 1.64 0.98 2wudA1 LEU 234 HG -0.19 -0.11 -0.36 -0.04 1.64 0.94 2wudA1 LEU 234 HD13 -0.15 0.02 -0.20 -0.04 0.93 0.56 2wudA1 LEU 234 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 2wudA1 LEU 235 H 0.03 0.82 0.31 -0.55 8.37 8.98 2wudA1 LEU 235 HA 0.12 0.15 0.85 -0.75 4.35 4.71 2wudA1 LEU 235 HB2 0.20 -0.03 0.27 -0.04 1.64 2.04 2wudA1 LEU 235 HB3 0.50 -0.08 0.06 -0.04 1.64 2.07 2wudA1 LEU 235 HG 0.12 0.13 -0.01 -0.04 1.64 1.84 2wudA1 LEU 235 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.91 2wudA1 LEU 235 HD23 0.24 -0.01 -0.08 -0.04 0.89 1.00 2wudA1 ILE 236 H 0.07 0.72 0.40 -0.55 8.25 8.90 2wudA1 ILE 236 HA 0.19 0.31 1.06 -0.75 4.18 4.99 2wudA1 ILE 236 HB 0.14 -0.11 -0.00 -0.04 1.89 1.88 2wudA1 ILE 236 HG12 0.09 0.04 -0.19 -0.04 1.49 1.39 2wudA1 ILE 236 HG13 0.06 0.06 -0.55 -0.04 1.21 0.73 2wudA1 ILE 236 HG23 0.34 -0.02 -0.16 -0.04 0.93 1.04 2wudA1 ILE 236 HD13 0.22 -0.01 -0.17 -0.04 0.88 0.88 2wudA1 TRP 237 H 0.31 0.72 0.40 -0.55 7.97 8.85 2wudA1 TRP 237 HA 0.09 0.05 1.03 -0.75 4.62 5.03 2wudA1 TRP 237 HB2 0.03 0.06 -0.08 -0.04 3.23 3.20 2wudA1 TRP 237 HB3 0.04 -0.03 -0.21 -0.04 3.23 2.98 2wudA1 TRP 237 HD1 0.07 0.09 -0.01 -0.04 7.22 7.33 2wudA1 TRP 237 HE1 0.07 0.61 -0.11 -0.04 10.20 10.73 2wudA1 TRP 237 HE3 0.04 -0.03 -0.30 -0.04 7.59 7.26 2wudA1 TRP 237 HZ2 0.07 0.00 -0.27 -0.04 7.44 7.20 2wudA1 TRP 237 HZ3 0.05 0.06 -0.06 -0.04 7.13 7.14 2wudA1 TRP 237 HH2 0.07 0.09 -0.23 -0.04 7.19 7.08 2wudA1 GLY 238 H 0.16 0.15 0.12 -0.55 8.43 8.31 2wudA1 GLY 238 HA2 0.24 0.14 0.85 -0.51 4.01 4.73 2wudA1 GLY 238 HA3 0.17 0.22 0.12 -0.51 4.01 4.00 2wudA1 ARG 239 H 0.13 0.79 0.23 -0.55 8.46 9.05 2wudA1 ARG 239 HA 0.09 0.03 0.30 -0.75 4.34 4.00 2wudA1 ARG 239 HB2 0.02 0.02 -0.12 -0.04 1.90 1.78 2wudA1 ARG 239 HB3 -0.00 -0.14 0.18 -0.04 1.80 1.80 2wudA1 ARG 239 HG2 0.00 0.01 -0.15 -0.04 1.67 1.49 2wudA1 ARG 239 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 2wudA1 ARG 239 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.20 2wudA1 ARG 239 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.17 2wudA1 GLU 240 H 0.07 0.41 -0.21 -0.55 8.60 8.32 2wudA1 GLU 240 HA 0.08 0.21 0.63 -0.75 4.29 4.45 2wudA1 GLU 240 HB2 0.11 -0.05 -0.18 -0.04 2.09 1.93 2wudA1 GLU 240 HB3 0.17 0.03 0.06 -0.04 1.99 2.21 2wudA1 GLU 240 HG2 0.29 0.05 -0.01 -0.04 2.34 2.62 2wudA1 GLU 240 HG3 0.08 0.11 -0.06 -0.04 2.34 2.42 2wudA1 ASP 241 H 0.20 0.58 -0.46 -0.55 8.40 8.18 2wudA1 ASP 241 HA 0.12 -0.18 0.33 -0.75 4.63 4.15 2wudA1 ASP 241 HB2 0.31 0.11 0.06 -0.04 2.71 3.15 2wudA1 ASP 241 HB3 0.39 0.00 0.00 -0.04 2.70 3.06 2wudA1 ARG 242 H -0.01 0.15 0.22 -0.55 8.46 8.27 2wudA1 ARG 242 HA 0.02 0.21 0.84 -0.75 4.34 4.66 2wudA1 ARG 242 HB2 -0.07 0.20 0.18 -0.04 1.90 2.17 2wudA1 ARG 242 HB3 -0.03 -0.10 0.21 -0.04 1.80 1.84 2wudA1 ARG 242 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 2wudA1 ARG 242 HG3 0.02 0.23 -0.09 -0.04 1.67 1.79 2wudA1 ARG 242 HD2 -0.05 0.04 0.06 -0.04 3.22 3.23 2wudA1 ARG 242 HD3 -0.03 -0.04 0.05 -0.04 3.22 3.16 2wudA1 VAL 243 H -0.11 -0.02 -0.12 -0.55 8.24 7.45 2wudA1 VAL 243 HA -0.10 0.01 0.90 -0.75 4.13 4.19 2wudA1 VAL 243 HB -0.96 -0.06 0.15 -0.04 2.12 1.21 2wudA1 VAL 243 HG13 -0.17 0.00 -0.14 -0.04 0.97 0.62 2wudA1 VAL 243 HG23 -0.38 0.01 -0.01 -0.04 0.95 0.53 2wudA1 ASN 244 H -0.06 0.07 -0.01 -0.55 8.53 7.99 2wudA1 ASN 244 HA 0.13 0.20 0.74 -0.75 4.76 5.08 2wudA1 ASN 244 HB2 0.18 -0.01 0.13 -0.04 2.88 3.13 2wudA1 ASN 244 HB3 0.33 0.10 -0.06 -0.04 2.79 3.12 2wudA1 ASN 244 HD21 0.12 -0.18 -0.09 -0.04 7.03 6.85 2wudA1 ASN 244 HD22 0.15 0.54 -0.09 -0.04 7.74 8.30 2wudA1 PRO 245 HA 0.24 0.27 0.22 -0.51 4.44 4.66 2wudA1 PRO 245 HB2 0.05 -0.17 -0.02 -0.04 2.28 2.11 2wudA1 PRO 245 HB3 0.07 0.19 0.11 -0.04 2.02 2.35 2wudA1 PRO 245 HG2 0.05 0.02 -0.00 -0.04 2.03 2.06 2wudA1 PRO 245 HG3 0.06 0.09 -0.11 -0.04 2.03 2.03 2wudA1 PRO 245 HD2 0.11 0.03 0.02 -0.04 3.68 3.80 2wudA1 PRO 245 HD3 0.08 0.32 -0.15 -0.04 3.65 3.86 2wudA1 LEU 246 H 0.03 0.27 0.18 -0.55 8.37 8.30 2wudA1 LEU 246 HA -1.04 0.10 0.25 -0.75 4.35 2.90 2wudA1 LEU 246 HB2 -0.08 0.11 0.15 -0.04 1.64 1.78 2wudA1 LEU 246 HB3 -0.12 -0.01 0.14 -0.04 1.64 1.61 2wudA1 LEU 246 HG -0.28 -0.01 -0.18 -0.04 1.64 1.12 2wudA1 LEU 246 HD13 -0.40 -0.00 -0.06 -0.04 0.93 0.43 2wudA1 LEU 246 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 2wudA1 ASP 247 H -0.08 0.10 -0.16 -0.55 8.40 7.71 2wudA1 ASP 247 HA -0.10 0.13 0.39 -0.75 4.63 4.29 2wudA1 ASP 247 HB2 0.12 -0.01 0.12 -0.04 2.71 2.91 2wudA1 ASP 247 HB3 0.15 0.10 0.10 -0.04 2.70 3.01 2wudA1 GLY 248 H -0.12 0.45 -0.54 -0.55 8.43 7.67 2wudA1 GLY 248 HA2 -0.07 0.24 0.11 -0.51 4.01 3.78 2wudA1 GLY 248 HA3 0.07 0.06 0.06 -0.51 4.01 3.68 2wudA1 ALA 249 H -0.62 0.60 -0.33 -0.55 8.40 7.50 2wudA1 ALA 249 HA -0.34 0.12 0.56 -0.75 4.34 3.94 2wudA1 ALA 249 HB3 -1.19 0.01 0.02 -0.04 1.41 0.21 2wudA1 LEU 250 H -0.19 0.31 -0.18 -0.55 8.37 7.77 2wudA1 LEU 250 HA -0.09 0.06 0.12 -0.75 4.35 3.70 2wudA1 LEU 250 HB2 -0.09 0.04 0.17 -0.04 1.64 1.72 2wudA1 LEU 250 HB3 -0.05 0.04 0.01 -0.04 1.64 1.59 2wudA1 LEU 250 HG -0.13 0.02 0.15 -0.04 1.64 1.64 2wudA1 LEU 250 HD13 0.01 -0.01 0.05 -0.04 0.93 0.95 2wudA1 LEU 250 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.71 2wudA1 VAL 251 H -0.04 0.14 -0.04 -0.55 8.24 7.75 2wudA1 VAL 251 HA 0.03 0.09 0.41 -0.75 4.13 3.90 2wudA1 VAL 251 HB 0.09 0.01 0.11 -0.04 2.12 2.29 2wudA1 VAL 251 HG13 0.26 0.02 -0.07 -0.04 0.97 1.13 2wudA1 VAL 251 HG23 -0.08 -0.00 0.04 -0.04 0.95 0.86 2wudA1 ALA 252 H 0.09 0.12 -0.24 -0.55 8.40 7.82 2wudA1 ALA 252 HA 0.14 0.05 0.36 -0.75 4.34 4.12 2wudA1 ALA 252 HB3 0.17 0.04 0.00 -0.04 1.41 1.58 2wudA1 LEU 253 H 0.03 0.48 -0.12 -0.55 8.37 8.22 2wudA1 LEU 253 HA 0.05 0.05 0.39 -0.75 4.35 4.09 2wudA1 LEU 253 HB2 -0.01 -0.07 -0.01 -0.04 1.64 1.51 2wudA1 LEU 253 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 2wudA1 LEU 253 HG 0.00 0.07 -0.30 -0.04 1.64 1.38 2wudA1 LEU 253 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 2wudA1 LEU 253 HD23 -0.03 -0.04 -0.09 -0.04 0.89 0.69 2wudA1 LYS 254 H 0.03 0.47 -0.18 -0.55 8.42 8.18 2wudA1 LYS 254 HA 0.03 0.02 0.37 -0.75 4.32 3.99 2wudA1 LYS 254 HB2 0.01 -0.09 0.07 -0.04 1.87 1.82 2wudA1 LYS 254 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 2wudA1 LYS 254 HG2 0.02 -0.09 -0.04 -0.04 1.46 1.31 2wudA1 LYS 254 HG3 0.03 0.07 -0.28 -0.04 1.46 1.23 2wudA1 LYS 254 HD2 0.02 0.06 0.06 -0.04 1.69 1.79 2wudA1 LYS 254 HD3 0.01 -0.08 -0.00 -0.04 1.68 1.57 2wudA1 LYS 254 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2wudA1 LYS 254 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 2wudA1 THR 255 H 0.08 0.36 -0.15 -0.55 8.28 8.03 2wudA1 THR 255 HA 0.08 0.14 0.49 -0.75 4.39 4.35 2wudA1 THR 255 HB 0.18 -0.09 0.03 -0.04 4.32 4.40 2wudA1 THR 255 HG23 0.09 -0.01 -0.03 -0.04 1.22 1.23 2wudA1 ILE 256 H 0.09 0.40 -0.10 -0.55 8.25 8.09 2wudA1 ILE 256 HA 0.08 0.26 0.67 -0.75 4.18 4.43 2wudA1 ILE 256 HB 0.08 0.03 0.13 -0.04 1.89 2.09 2wudA1 ILE 256 HG12 0.08 0.17 -0.05 -0.04 1.49 1.65 2wudA1 ILE 256 HG13 0.10 -0.06 -0.01 -0.04 1.21 1.21 2wudA1 ILE 256 HG23 0.08 -0.04 -0.19 -0.04 0.93 0.74 2wudA1 ILE 256 HD13 0.10 -0.05 -0.06 -0.04 0.88 0.83 2wudA1 PRO 257 HA 0.05 0.04 0.29 -0.51 4.44 4.31 2wudA1 PRO 257 HB2 0.05 0.01 0.07 -0.04 2.28 2.36 2wudA1 PRO 257 HB3 0.04 -0.07 0.09 -0.04 2.02 2.04 2wudA1 PRO 257 HG2 0.05 0.05 0.12 -0.04 2.03 2.20 2wudA1 PRO 257 HG3 0.07 -0.02 0.14 -0.04 2.03 2.18 2wudA1 PRO 257 HD2 0.05 0.34 0.26 -0.04 3.68 4.29 2wudA1 PRO 257 HD3 0.09 0.37 0.45 -0.04 3.65 4.52 2wudA1 ARG 258 H 0.06 0.20 -0.30 -0.55 8.46 7.86 2wudA1 ARG 258 HA 0.06 0.19 0.76 -0.75 4.34 4.60 2wudA1 ARG 258 HB2 0.07 0.14 -0.25 -0.04 1.90 1.82 2wudA1 ARG 258 HB3 0.08 -0.09 0.11 -0.04 1.80 1.85 2wudA1 ARG 258 HG2 0.04 -0.03 -0.09 -0.04 1.67 1.55 2wudA1 ARG 258 HG3 0.04 -0.05 -0.23 -0.04 1.67 1.39 2wudA1 ARG 258 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2wudA1 ARG 258 HD3 0.04 0.17 -0.21 -0.04 3.22 3.18 2wudA1 ALA 259 H 0.07 0.54 -0.36 -0.55 8.40 8.10 2wudA1 ALA 259 HA 0.09 0.08 0.65 -0.75 4.34 4.41 2wudA1 ALA 259 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 2wudA1 GLN 260 H 0.04 0.71 0.55 -0.55 8.47 9.22 2wudA1 GLN 260 HA 0.03 0.14 0.50 -0.75 4.36 4.28 2wudA1 GLN 260 HB2 -0.05 -0.06 0.09 -0.04 2.15 2.09 2wudA1 GLN 260 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 2wudA1 GLN 260 HG2 0.07 0.03 0.07 -0.04 2.40 2.54 2wudA1 GLN 260 HG3 0.11 0.12 -0.31 -0.04 2.39 2.27 2wudA1 GLN 260 HE21 0.30 -0.02 -0.04 -0.04 6.97 7.16 2wudA1 GLN 260 HE22 0.25 0.09 -0.07 -0.04 7.69 7.92 2wudA1 LEU 261 H 0.02 0.25 0.16 -0.55 8.37 8.24 2wudA1 LEU 261 HA 0.08 0.34 0.96 -0.75 4.35 4.97 2wudA1 LEU 261 HB2 0.03 0.05 -0.06 -0.04 1.64 1.61 2wudA1 LEU 261 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 2wudA1 LEU 261 HG -0.01 -0.07 -0.42 -0.04 1.64 1.10 2wudA1 LEU 261 HD13 0.16 0.03 -0.14 -0.04 0.93 0.94 2wudA1 LEU 261 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.62 2wudA1 HIS 262 H 0.12 0.78 0.35 -0.55 8.41 9.11 2wudA1 HIS 262 HA -0.12 0.17 0.87 -0.75 4.63 4.80 2wudA1 HIS 262 HB2 -0.11 0.06 -0.05 -0.04 3.26 3.12 2wudA1 HIS 262 HB3 -0.16 -0.09 0.08 -0.04 3.20 2.99 2wudA1 HIS 262 HD2 -1.68 -0.11 -0.39 -0.04 6.97 4.75 2wudA1 HIS 262 HE1 -0.08 0.00 -0.00 -0.04 7.75 7.63 2wudA1 VAL 263 H -0.43 0.25 0.11 -0.55 8.24 7.62 2wudA1 VAL 263 HA 0.04 0.24 1.04 -0.75 4.13 4.70 2wudA1 VAL 263 HB -0.13 0.02 0.06 -0.04 2.12 2.02 2wudA1 VAL 263 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 2wudA1 VAL 263 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 2wudA1 PHE 264 H 0.18 0.64 0.32 -0.55 8.34 8.93 2wudA1 PHE 264 HA 0.05 0.20 0.98 -0.75 4.62 5.10 2wudA1 PHE 264 HB2 0.08 -0.09 0.15 -0.04 3.15 3.25 2wudA1 PHE 264 HB3 0.04 0.14 -0.05 -0.04 3.06 3.15 2wudA1 PHE 264 HD2 0.12 0.01 -0.06 -0.04 7.28 7.31 2wudA1 PHE 264 HE2 0.11 0.01 -0.12 -0.04 7.38 7.34 2wudA1 PHE 264 HZ -0.12 0.06 -0.25 -0.04 7.32 6.98 2wudA1 GLY 265 H 0.08 0.22 0.09 -0.55 8.43 8.27 2wudA1 GLY 265 HA2 -0.03 -0.03 0.64 -0.51 4.01 4.08 2wudA1 GLY 265 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 2wudA1 GLN 266 H -0.30 0.11 0.15 -0.55 8.47 7.89 2wudA1 GLN 266 HA -1.50 0.00 0.31 -0.75 4.36 2.42 2wudA1 GLN 266 HB2 -0.15 0.20 0.05 -0.04 2.15 2.21 2wudA1 GLN 266 HB3 -0.29 -0.02 0.16 -0.04 2.02 1.83 2wudA1 GLN 266 HG2 -0.32 0.01 0.02 -0.04 2.40 2.07 2wudA1 GLN 266 HG3 -0.17 -0.09 -0.18 -0.04 2.39 1.91 2wudA1 GLN 266 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2wudA1 GLN 266 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.66 2wudA1 CYS 267 H -0.18 0.09 -0.04 -0.55 8.50 7.83 2wudA1 CYS 267 HA 0.05 0.05 0.65 -0.75 4.58 4.57 2wudA1 CYS 267 HB2 0.05 0.21 -0.35 -0.04 2.97 2.84 2wudA1 CYS 267 HB3 0.14 0.05 0.04 -0.04 2.97 3.17 2wudA1 GLY 268 H 0.11 0.02 0.03 -0.55 8.43 8.04 2wudA1 GLY 268 HA2 0.10 0.24 0.16 -0.51 4.01 4.00 2wudA1 GLY 268 HA3 0.05 -0.00 0.09 -0.51 4.01 3.64 2wudA1 HIS 269 H 0.03 0.24 -0.05 -0.55 8.41 8.09 2wudA1 HIS 269 HA -0.02 0.04 0.45 -0.75 4.63 4.35 2wudA1 HIS 269 HB2 -0.09 -0.17 0.24 -0.04 3.26 3.21 2wudA1 HIS 269 HB3 -0.25 0.16 0.25 -0.04 3.20 3.32 2wudA1 HIS 269 HD2 0.06 0.07 -0.02 -0.04 6.97 7.03 2wudA1 HIS 269 HE1 -0.04 0.26 0.18 -0.04 7.75 8.11 2wudA1 TRP 270 H 0.05 0.45 -0.08 -0.55 7.97 7.84 2wudA1 TRP 270 HA -0.29 0.16 0.69 -0.75 4.62 4.43 2wudA1 TRP 270 HB2 -0.08 0.01 0.15 -0.04 3.23 3.27 2wudA1 TRP 270 HB3 -0.14 -0.10 0.16 -0.04 3.23 3.11 2wudA1 TRP 270 HD1 -0.26 0.00 -0.23 -0.04 7.22 6.69 2wudA1 TRP 270 HE1 -0.02 0.02 -0.05 -0.04 10.20 10.11 2wudA1 TRP 270 HE3 -0.07 -0.06 -0.04 -0.04 7.59 7.37 2wudA1 TRP 270 HZ2 -0.03 0.03 -0.05 -0.04 7.44 7.35 2wudA1 TRP 270 HZ3 -0.06 0.04 -0.07 -0.04 7.13 7.00 2wudA1 TRP 270 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.07 2wudA1 VAL 271 H -0.09 0.48 -0.11 -0.55 8.24 7.97 2wudA1 VAL 271 HA -0.01 0.02 0.21 -0.75 4.13 3.60 2wudA1 VAL 271 HB -0.17 0.01 -0.01 -0.04 2.12 1.90 2wudA1 VAL 271 HG13 0.06 0.02 -0.28 -0.04 0.97 0.73 2wudA1 VAL 271 HG23 0.05 0.04 -0.19 -0.04 0.95 0.81 2wudA1 GLN 272 H -0.32 0.11 -0.26 -0.55 8.47 7.45 2wudA1 GLN 272 HA -0.52 0.12 0.11 -0.75 4.36 3.31 2wudA1 GLN 272 HB2 -0.42 0.06 -0.03 -0.04 2.15 1.72 2wudA1 GLN 272 HB3 -0.66 -0.03 -0.02 -0.04 2.02 1.26 2wudA1 GLN 272 HG2 -0.29 0.04 -0.37 -0.04 2.40 1.74 2wudA1 GLN 272 HG3 -0.41 0.08 -0.08 -0.04 2.39 1.94 2wudA1 GLN 272 HE21 -0.83 -0.09 0.01 -0.04 6.97 6.02 2wudA1 GLN 272 HE22 -0.69 0.46 0.11 -0.04 7.69 7.53 2wudA1 VAL 273 H -0.07 0.13 -0.51 -0.55 8.24 7.24 2wudA1 VAL 273 HA -0.03 0.17 0.82 -0.75 4.13 4.33 2wudA1 VAL 273 HB 0.13 0.01 0.14 -0.04 2.12 2.35 2wudA1 VAL 273 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 2wudA1 VAL 273 HG23 -0.33 -0.01 -0.02 -0.04 0.95 0.55 2wudA1 GLU 274 H 0.08 0.53 0.12 -0.55 8.60 8.78 2wudA1 GLU 274 HA 0.11 0.09 0.37 -0.75 4.29 4.11 2wudA1 GLU 274 HB2 0.07 0.02 0.07 -0.04 2.09 2.21 2wudA1 GLU 274 HB3 0.06 0.08 0.11 -0.04 1.99 2.20 2wudA1 GLU 274 HG2 0.11 0.09 0.07 -0.04 2.34 2.58 2wudA1 GLU 274 HG3 0.15 0.06 0.08 -0.04 2.34 2.58 2wudA1 LYS 275 H -0.03 0.53 -0.24 -0.55 8.42 8.12 2wudA1 LYS 275 HA -0.19 0.19 0.82 -0.75 4.32 4.39 2wudA1 LYS 275 HB2 -0.44 0.07 0.08 -0.04 1.87 1.54 2wudA1 LYS 275 HB3 -0.85 -0.10 0.15 -0.04 1.79 0.94 2wudA1 LYS 275 HG2 -0.17 -0.09 -0.34 -0.04 1.46 0.82 2wudA1 LYS 275 HG3 -0.57 -0.03 -0.08 -0.04 1.46 0.75 2wudA1 LYS 275 HD2 -0.42 -0.05 0.02 -0.04 1.69 1.20 2wudA1 LYS 275 HD3 -0.22 0.06 0.12 -0.04 1.68 1.61 2wudA1 LYS 275 HE2 -0.05 0.08 -0.00 -0.04 2.99 2.98 2wudA1 LYS 275 HE3 -0.02 0.04 -0.14 -0.04 2.99 2.83 2wudA1 PHE 276 H 0.22 0.34 -0.30 -0.55 8.34 8.05 2wudA1 PHE 276 HA 0.06 0.10 0.09 -0.75 4.62 4.12 2wudA1 PHE 276 HB2 0.02 0.08 0.10 -0.04 3.15 3.32 2wudA1 PHE 276 HB3 -0.02 0.14 0.15 -0.04 3.06 3.28 2wudA1 PHE 276 HD2 -0.00 0.17 -0.01 -0.04 7.28 7.40 2wudA1 PHE 276 HE2 -0.01 0.02 0.02 -0.04 7.38 7.36 2wudA1 PHE 276 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 2wudA1 ASP 277 H -1.12 0.09 -0.12 -0.55 8.40 6.70 2wudA1 ASP 277 HA -0.23 0.14 0.43 -0.75 4.63 4.21 2wudA1 ASP 277 HB2 -0.89 0.02 0.09 -0.04 2.71 1.89 2wudA1 ASP 277 HB3 -0.38 -0.02 0.03 -0.04 2.70 2.29 2wudA1 GLU 278 H -0.26 0.07 -0.20 -0.55 8.60 7.66 2wudA1 GLU 278 HA -0.05 0.08 0.39 -0.75 4.29 3.96 2wudA1 GLU 278 HB2 -0.46 0.05 0.06 -0.04 2.09 1.70 2wudA1 GLU 278 HB3 0.10 0.03 -0.03 -0.04 1.99 2.04 2wudA1 GLU 278 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2wudA1 GLU 278 HG3 -0.05 0.02 -0.00 -0.04 2.34 2.27 2wudA1 PHE 279 H 0.00 0.73 -0.11 -0.55 8.34 8.41 2wudA1 PHE 279 HA 0.07 0.01 0.38 -0.75 4.62 4.31 2wudA1 PHE 279 HB2 -0.02 -0.06 -0.14 -0.04 3.15 2.89 2wudA1 PHE 279 HB3 -0.02 0.13 -0.04 -0.04 3.06 3.10 2wudA1 PHE 279 HD2 0.07 0.06 -0.15 -0.04 7.28 7.21 2wudA1 PHE 279 HE2 0.06 0.00 -0.18 -0.04 7.38 7.23 2wudA1 PHE 279 HZ 0.07 0.02 -0.18 -0.04 7.32 7.18 2wudA1 ASN 280 H 0.07 0.62 -0.18 -0.55 8.53 8.50 2wudA1 ASN 280 HA -0.25 -0.01 0.38 -0.75 4.76 4.13 2wudA1 ASN 280 HB2 0.02 0.09 0.22 -0.04 2.88 3.16 2wudA1 ASN 280 HB3 0.03 -0.03 -0.02 -0.04 2.79 2.73 2wudA1 ASN 280 HD21 0.26 0.35 0.18 -0.04 7.03 7.79 2wudA1 ASN 280 HD22 0.18 -0.10 0.00 -0.04 7.74 7.79 2wudA1 LYS 281 H -0.06 0.53 -0.13 -0.55 8.42 8.21 2wudA1 LYS 281 HA -0.05 0.05 0.33 -0.75 4.32 3.90 2wudA1 LYS 281 HB2 -0.04 0.05 0.12 -0.04 1.87 1.96 2wudA1 LYS 281 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.70 2wudA1 LYS 281 HG2 -0.02 -0.00 -0.00 -0.04 1.46 1.39 2wudA1 LYS 281 HG3 -0.03 0.07 0.06 -0.04 1.46 1.52 2wudA1 LYS 281 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.50 2wudA1 LYS 281 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2wudA1 LYS 281 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2wudA1 LYS 281 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2wudA1 LEU 282 H -0.08 0.50 -0.21 -0.55 8.37 8.04 2wudA1 LEU 282 HA -0.05 0.01 0.38 -0.75 4.35 3.95 2wudA1 LEU 282 HB2 -0.04 0.25 0.16 -0.04 1.64 1.96 2wudA1 LEU 282 HB3 -0.11 0.02 -0.03 -0.04 1.64 1.48 2wudA1 LEU 282 HG -0.14 0.00 -0.08 -0.04 1.64 1.39 2wudA1 LEU 282 HD13 -0.14 -0.00 -0.01 -0.04 0.93 0.73 2wudA1 LEU 282 HD23 -0.36 -0.03 -0.11 -0.04 0.89 0.36 2wudA1 THR 283 H -0.28 0.55 -0.23 -0.55 8.28 7.77 2wudA1 THR 283 HA -0.06 0.00 0.31 -0.75 4.39 3.89 2wudA1 THR 283 HB -0.40 0.11 0.09 -0.04 4.32 4.08 2wudA1 THR 283 HG23 -0.16 -0.01 -0.20 -0.04 1.22 0.81 2wudA1 ILE 284 H -0.04 0.59 -0.08 -0.55 8.25 8.17 2wudA1 ILE 284 HA 0.35 0.05 0.32 -0.75 4.18 4.15 2wudA1 ILE 284 HB -0.07 0.00 0.09 -0.04 1.89 1.87 2wudA1 ILE 284 HG12 0.10 0.01 -0.04 -0.04 1.49 1.52 2wudA1 ILE 284 HG13 0.10 0.01 0.01 -0.04 1.21 1.28 2wudA1 ILE 284 HG23 -0.39 0.00 -0.19 -0.04 0.93 0.31 2wudA1 ILE 284 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.64 2wudA1 GLU 285 H 0.00 0.52 -0.23 -0.55 8.60 8.34 2wudA1 GLU 285 HA 0.00 0.04 0.37 -0.75 4.29 3.94 2wudA1 GLU 285 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.10 2wudA1 GLU 285 HB3 0.03 0.07 0.13 -0.04 1.99 2.18 2wudA1 GLU 285 HG2 0.03 -0.07 -0.04 -0.04 2.34 2.21 2wudA1 GLU 285 HG3 0.05 0.03 -0.24 -0.04 2.34 2.14 2wudA1 PHE 286 H 0.16 0.57 -0.12 -0.55 8.34 8.39 2wudA1 PHE 286 HA -0.01 -0.02 0.33 -0.75 4.62 4.17 2wudA1 PHE 286 HB2 -0.03 0.01 0.07 -0.04 3.15 3.16 2wudA1 PHE 286 HB3 -0.05 0.05 0.05 -0.04 3.06 3.06 2wudA1 PHE 286 HD2 -0.01 -0.01 -0.15 -0.04 7.28 7.07 2wudA1 PHE 286 HE2 0.01 0.04 -0.20 -0.04 7.38 7.19 2wudA1 PHE 286 HZ 0.03 -0.08 -0.53 -0.04 7.32 6.70 2wudA1 LEU 287 H 0.10 0.53 -0.33 -0.55 8.37 8.12 2wudA1 LEU 287 HA -0.16 0.04 0.50 -0.75 4.35 3.97 2wudA1 LEU 287 HB2 -0.12 0.10 -0.01 -0.04 1.64 1.57 2wudA1 LEU 287 HB3 -0.30 -0.05 0.08 -0.04 1.64 1.32 2wudA1 LEU 287 HG -0.01 0.09 -0.08 -0.04 1.64 1.60 2wudA1 LEU 287 HD13 -0.39 -0.03 -0.17 -0.04 0.93 0.30 2wudA1 LEU 287 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.57 2wudA1 GLY 288 H 0.02 0.34 -0.64 -0.55 8.43 7.61 2wudA1 GLY 288 HA2 -0.01 0.04 0.12 -0.51 4.01 3.65 2wudA1 GLY 288 HA3 0.02 0.08 0.20 -0.51 4.01 3.80