============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 4 1.000 -8.109 -33.374 43.713 -99.200 -91.000 TYR 8 0.840 -10.688 -29.844 45.773 -99.200 -91.000 PHE 19 1.000 8.647 -34.566 45.015 -99.200 -91.000 HIS 27 0.900 -14.949 -27.515 47.526 -99.200 -91.000 PHE 34 1.000 -9.081 -23.671 46.534 -99.200 -91.000 PHE 49 1.000 6.202 -41.208 52.125 -99.200 -91.000 HIS 64 0.900 0.128 -13.558 57.024 -99.200 -91.000 HIS 71 0.900 -9.158 -25.499 50.324 -99.200 -91.000 PHE 79 1.000 -1.765 -40.737 40.494 -99.200 -91.000 HIS 80 0.900 -0.955 -36.442 49.935 -99.200 -91.000 TYR 81 0.840 -5.132 -35.985 43.756 -99.200 -91.000 PHE 84 1.000 0.675 -26.024 48.017 -99.200 -91.000 PHE 93 1.000 12.052 -7.296 43.074 -99.200 -91.000 PHE 101 1.000 2.019 8.958 38.513 -99.200 -91.000 TYR 102 0.840 8.386 1.238 43.324 -99.200 -91.000 HIS 109 0.900 0.529 -1.839 50.945 -99.200 -91.000 TYR 120 0.840 1.036 -17.424 60.300 -99.200 -91.000 HIS 122 0.900 11.390 -15.313 60.816 -99.200 -91.000 HIS 128 0.900 10.973 -18.840 51.764 -99.200 -91.000 PHE 152 1.000 6.678 -20.900 52.648 -99.200 -91.000 TRP 164 1.040 26.185 -23.660 58.300 -99.200 -91.000 TRP6 164 1.020 26.757 -25.477 56.895 -99.200 -91.000 HIS 165 0.900 19.495 -25.325 61.149 -99.200 -91.000 PHE 167 1.000 28.048 -23.373 52.843 -99.200 -91.000 TYR 173 0.840 18.260 -12.079 46.650 -99.200 -91.000 TYR 184 0.840 21.479 -21.333 58.610 -99.200 -91.000 TRP 191 1.040 21.982 -10.566 54.570 -99.200 -91.000 TRP6 191 1.020 23.587 -9.235 55.701 -99.200 -91.000 TYR 198 0.840 21.100 -1.217 48.207 -99.200 -91.000 TYR 204 0.840 21.832 0.287 42.700 -99.200 -91.000 PHE 207 1.000 25.417 -7.141 50.890 -99.200 -91.000 TRP 208 1.040 25.816 -6.863 40.365 -99.200 -91.000 TRP6 208 1.020 24.836 -4.943 39.378 -99.200 -91.000 HIS 213 0.900 35.962 -18.358 46.069 -99.200 -91.000 TYR 216 0.840 28.936 -16.896 48.340 -99.200 -91.000 TYR 224 0.840 24.591 -2.026 53.662 -99.200 -91.000 TYR 226 0.840 22.169 2.913 52.275 -99.200 -91.000 TRP 231 1.040 21.027 4.217 47.406 -99.200 -91.000 TRP6 231 1.020 19.433 3.101 48.757 -99.200 -91.000 TRP 264 1.040 10.282 4.330 54.952 -99.200 -91.000 TRP6 264 1.020 10.360 2.296 53.741 -99.200 -91.000 HIS 276 0.900 7.714 7.642 38.987 -99.200 -91.000 PHE 287 1.000 17.377 -7.540 40.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdwA1 SER 5 HA 0.04 -0.02 0.19 -0.75 4.49 3.95 2bdwA1 SER 5 HB2 0.03 -0.11 0.12 -0.04 3.95 3.95 2bdwA1 SER 5 HB3 0.03 0.08 0.10 -0.04 3.93 4.10 2bdwA1 THR 6 H 0.03 0.17 0.06 -0.55 8.28 7.99 2bdwA1 THR 6 HA 0.06 0.19 0.92 -0.75 4.39 4.80 2bdwA1 THR 6 HB 0.03 -0.05 0.18 -0.04 4.32 4.43 2bdwA1 THR 6 HG23 0.04 0.02 -0.09 -0.04 1.22 1.14 2bdwA1 LYS 8 H 0.05 0.24 -0.18 -0.55 8.42 7.98 2bdwA1 LYS 8 HA 0.02 0.10 0.32 -0.75 4.32 4.00 2bdwA1 LYS 8 HB2 0.04 0.04 0.07 -0.04 1.87 1.98 2bdwA1 LYS 8 HB3 0.06 0.01 -0.01 -0.04 1.79 1.82 2bdwA1 LYS 8 HG2 0.11 -0.01 -0.23 -0.04 1.46 1.29 2bdwA1 LYS 8 HG3 0.04 0.01 0.03 -0.04 1.46 1.51 2bdwA1 LYS 8 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2bdwA1 LYS 8 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 2bdwA1 LYS 8 HE2 0.08 -0.02 -0.08 -0.04 2.99 2.92 2bdwA1 LYS 8 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 2bdwA1 PHE 9 H 0.12 0.08 -0.39 -0.55 8.34 7.60 2bdwA1 PHE 9 HA 0.10 0.15 0.49 -0.75 4.62 4.61 2bdwA1 PHE 9 HB2 -0.32 0.02 -0.07 -0.04 3.15 2.73 2bdwA1 PHE 9 HB3 -0.50 -0.04 -0.02 -0.04 3.06 2.46 2bdwA1 PHE 9 HD2 -0.64 -0.00 -0.21 -0.04 7.28 6.39 2bdwA1 PHE 9 HE2 -0.49 0.01 -0.20 -0.04 7.38 6.66 2bdwA1 PHE 9 HZ -0.13 0.03 -0.22 -0.04 7.32 6.96 2bdwA1 SER 10 H 0.04 0.06 -0.06 -0.55 8.46 7.95 2bdwA1 SER 10 HA -0.13 0.12 0.38 -0.75 4.49 4.11 2bdwA1 SER 10 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 2bdwA1 SER 10 HB3 -0.01 0.05 0.06 -0.04 3.93 4.00 2bdwA1 ASP 11 H -0.05 0.27 -0.40 -0.55 8.40 7.67 2bdwA1 ASP 11 HA -0.08 0.16 0.67 -0.75 4.63 4.63 2bdwA1 ASP 11 HB2 -0.05 0.02 -0.02 -0.04 2.71 2.62 2bdwA1 ASP 11 HB3 -0.06 -0.02 0.04 -0.04 2.70 2.62 2bdwA1 ASN 12 H -0.15 0.23 -0.22 -0.55 8.53 7.85 2bdwA1 ASN 12 HA -0.34 0.16 0.98 -0.75 4.76 4.81 2bdwA1 ASN 12 HB2 -0.13 0.21 0.17 -0.04 2.88 3.09 2bdwA1 ASN 12 HB3 -0.54 -0.15 0.11 -0.04 2.79 2.18 2bdwA1 ASN 12 HD21 -0.02 -0.09 0.00 -0.04 7.03 6.88 2bdwA1 ASN 12 HD22 0.01 0.60 0.20 -0.04 7.74 8.50 2bdwA1 TYR 13 H -0.29 0.55 0.05 -0.55 8.29 8.04 2bdwA1 TYR 13 HA -0.27 0.24 1.12 -0.75 4.56 4.90 2bdwA1 TYR 13 HB2 -1.48 0.03 -0.09 -0.04 3.06 1.47 2bdwA1 TYR 13 HB3 -0.43 -0.05 -0.21 -0.04 2.98 2.25 2bdwA1 TYR 13 HD2 -0.24 0.03 -0.22 -0.04 7.15 6.69 2bdwA1 TYR 13 HE2 0.05 0.01 -0.18 -0.04 6.85 6.69 2bdwA1 ASP 14 H -0.01 0.54 0.24 -0.55 8.40 8.61 2bdwA1 ASP 14 HA -0.05 0.16 0.84 -0.75 4.63 4.83 2bdwA1 ASP 14 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.78 2bdwA1 ASP 14 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 2bdwA1 VAL 15 H 0.02 0.16 0.09 -0.55 8.24 7.96 2bdwA1 VAL 15 HA 0.12 0.07 0.64 -0.75 4.13 4.20 2bdwA1 VAL 15 HB 0.08 -0.02 0.10 -0.04 2.12 2.24 2bdwA1 VAL 15 HG13 0.12 0.06 -0.11 -0.04 0.97 1.00 2bdwA1 VAL 15 HG23 0.23 -0.01 -0.09 -0.04 0.95 1.04 2bdwA1 LYS 16 H 0.09 0.83 0.28 -0.55 8.42 9.06 2bdwA1 LYS 16 HA 0.04 0.16 0.82 -0.75 4.32 4.58 2bdwA1 LYS 16 HB2 0.06 0.03 0.03 -0.04 1.87 1.95 2bdwA1 LYS 16 HB3 0.04 -0.17 0.18 -0.04 1.79 1.79 2bdwA1 LYS 16 HG2 0.06 0.05 -0.28 -0.04 1.46 1.25 2bdwA1 LYS 16 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.28 2bdwA1 LYS 16 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2bdwA1 LYS 16 HD3 0.03 0.13 -0.26 -0.04 1.68 1.54 2bdwA1 LYS 16 HE2 0.02 0.02 -0.19 -0.04 2.99 2.81 2bdwA1 LYS 16 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.84 2bdwA1 GLU 17 H 0.04 0.08 0.14 -0.55 8.60 8.30 2bdwA1 GLU 17 HA 0.03 0.14 0.56 -0.75 4.29 4.27 2bdwA1 GLU 17 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 2bdwA1 GLU 17 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 2bdwA1 GLU 17 HG2 0.03 0.12 -0.53 -0.04 2.34 1.92 2bdwA1 GLU 17 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 2bdwA1 GLU 18 H 0.03 0.10 0.20 -0.55 8.60 8.39 2bdwA1 GLU 18 HA 0.04 0.13 0.70 -0.75 4.29 4.40 2bdwA1 GLU 18 HB2 0.03 0.00 0.14 -0.04 2.09 2.21 2bdwA1 GLU 18 HB3 0.02 -0.02 0.15 -0.04 1.99 2.11 2bdwA1 GLU 18 HG2 0.02 -0.07 -0.09 -0.04 2.34 2.16 2bdwA1 GLU 18 HG3 0.02 0.04 0.12 -0.04 2.34 2.49 2bdwA1 LEU 19 H 0.03 0.97 0.55 -0.55 8.37 9.37 2bdwA1 LEU 19 HA 0.02 0.17 0.85 -0.75 4.35 4.63 2bdwA1 LEU 19 HB2 0.02 -0.03 -0.07 -0.04 1.64 1.52 2bdwA1 LEU 19 HB3 0.01 -0.01 0.02 -0.04 1.64 1.63 2bdwA1 LEU 19 HG 0.04 -0.02 -0.10 -0.04 1.64 1.53 2bdwA1 LEU 19 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 2bdwA1 LEU 19 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 2bdwA1 GLY 20 H 0.01 0.29 0.32 -0.55 8.43 8.50 2bdwA1 GLY 20 HA2 -0.00 0.08 0.31 -0.51 4.01 3.89 2bdwA1 GLY 20 HA3 -0.01 0.12 0.54 -0.51 4.01 4.14 2bdwA1 LYS 21 H -0.02 0.29 0.21 -0.55 8.42 8.34 2bdwA1 LYS 21 HA -0.02 0.05 1.01 -0.75 4.32 4.61 2bdwA1 LYS 21 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2bdwA1 LYS 21 HB3 -0.01 0.19 0.09 -0.04 1.79 2.01 2bdwA1 LYS 21 HG2 0.01 0.02 0.15 -0.04 1.46 1.59 2bdwA1 LYS 21 HG3 0.00 -0.08 -0.34 -0.04 1.46 1.00 2bdwA1 LYS 21 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2bdwA1 LYS 21 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 2bdwA1 LYS 21 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2bdwA1 LYS 21 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 2bdwA1 GLY 22 H -0.06 0.55 0.15 -0.55 8.43 8.53 2bdwA1 GLY 22 HA2 -0.11 0.23 0.83 -0.51 4.01 4.46 2bdwA1 GLY 22 HA3 -0.17 -0.06 0.27 -0.51 4.01 3.55 2bdwA1 ALA 23 H -0.25 0.12 0.11 -0.55 8.40 7.84 2bdwA1 ALA 23 HA -0.06 0.12 0.38 -0.75 4.34 4.03 2bdwA1 ALA 23 HB3 -0.19 0.00 0.08 -0.04 1.41 1.26 2bdwA1 PHE 24 H -0.67 0.00 -0.23 -0.55 8.34 6.90 2bdwA1 PHE 24 HA 0.00 0.26 0.73 -0.75 4.62 4.86 2bdwA1 PHE 24 HB2 -0.00 -0.00 0.17 -0.04 3.15 3.27 2bdwA1 PHE 24 HB3 -0.00 0.07 -0.07 -0.04 3.06 3.01 2bdwA1 PHE 24 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.16 2bdwA1 PHE 24 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.28 2bdwA1 PHE 24 HZ -0.02 0.03 -0.10 -0.04 7.32 7.18 2bdwA1 SER 25 H -0.04 0.37 -0.13 -0.55 8.46 8.11 2bdwA1 SER 25 HA 0.08 0.21 0.63 -0.75 4.49 4.66 2bdwA1 SER 25 HB2 0.04 0.10 -0.07 -0.04 3.95 3.98 2bdwA1 SER 25 HB3 0.06 0.06 -0.39 -0.04 3.93 3.62 2bdwA1 VAL 26 H 0.04 0.54 0.35 -0.55 8.24 8.62 2bdwA1 VAL 26 HA 0.01 0.17 1.05 -0.75 4.13 4.60 2bdwA1 VAL 26 HB 0.04 0.02 0.02 -0.04 2.12 2.15 2bdwA1 VAL 26 HG13 0.05 0.02 0.07 -0.04 0.97 1.07 2bdwA1 VAL 26 HG23 0.03 0.03 0.02 -0.04 0.95 0.98 2bdwA1 VAL 27 H 0.01 0.62 0.28 -0.55 8.24 8.60 2bdwA1 VAL 27 HA 0.05 0.39 1.15 -0.75 4.13 4.96 2bdwA1 VAL 27 HB 0.01 -0.08 -0.01 -0.04 2.12 2.00 2bdwA1 VAL 27 HG13 0.05 0.01 -0.33 -0.04 0.97 0.66 2bdwA1 VAL 27 HG23 -0.02 -0.01 -0.26 -0.04 0.95 0.61 2bdwA1 ARG 28 H 0.08 0.67 0.35 -0.55 8.46 9.00 2bdwA1 ARG 28 HA 0.06 0.15 1.08 -0.75 4.34 4.87 2bdwA1 ARG 28 HB2 0.11 -0.06 -0.02 -0.04 1.90 1.89 2bdwA1 ARG 28 HB3 0.08 0.21 -0.18 -0.04 1.80 1.87 2bdwA1 ARG 28 HG2 0.05 -0.05 -0.20 -0.04 1.67 1.42 2bdwA1 ARG 28 HG3 0.05 -0.10 -0.42 -0.04 1.67 1.16 2bdwA1 ARG 28 HD2 0.04 -0.05 -0.10 -0.04 3.22 3.07 2bdwA1 ARG 28 HD3 0.07 -0.04 -0.10 -0.04 3.22 3.11 2bdwA1 ARG 29 H 0.07 0.56 0.21 -0.55 8.46 8.74 2bdwA1 ARG 29 HA 0.11 0.19 0.72 -0.75 4.34 4.61 2bdwA1 ARG 29 HB2 0.05 0.00 0.13 -0.04 1.90 2.04 2bdwA1 ARG 29 HB3 0.06 -0.13 0.14 -0.04 1.80 1.83 2bdwA1 ARG 29 HG2 0.06 -0.01 -0.09 -0.04 1.67 1.59 2bdwA1 ARG 29 HG3 0.06 0.13 0.16 -0.04 1.67 1.98 2bdwA1 ARG 29 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2bdwA1 ARG 29 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 2bdwA1 CYS 30 H 0.17 0.61 0.40 -0.55 8.50 9.14 2bdwA1 CYS 30 HA 0.13 0.25 0.77 -0.75 4.58 4.97 2bdwA1 CYS 30 HB2 0.21 -0.01 -0.14 -0.04 2.97 2.98 2bdwA1 CYS 30 HB3 0.24 0.03 -0.24 -0.04 2.97 2.96 2bdwA1 VAL 31 H 0.13 0.51 0.25 -0.55 8.24 8.58 2bdwA1 VAL 31 HA 0.17 0.27 0.99 -0.75 4.13 4.81 2bdwA1 VAL 31 HB 0.03 -0.04 0.02 -0.04 2.12 2.08 2bdwA1 VAL 31 HG13 0.02 0.06 -0.33 -0.04 0.97 0.67 2bdwA1 VAL 31 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 2bdwA1 HIS 32 H 0.26 0.77 0.17 -0.55 8.41 9.07 2bdwA1 HIS 32 HA -0.48 0.20 0.62 -0.75 4.63 4.21 2bdwA1 HIS 32 HB2 0.12 0.10 0.10 -0.04 3.26 3.55 2bdwA1 HIS 32 HB3 0.02 -0.25 0.18 -0.04 3.20 3.11 2bdwA1 HIS 32 HD2 -1.11 0.02 -0.04 -0.04 6.97 5.79 2bdwA1 HIS 32 HE1 -0.09 0.06 0.04 -0.04 7.75 7.71 2bdwA1 LYS 33 H -0.59 0.79 0.37 -0.55 8.42 8.43 2bdwA1 LYS 33 HA -0.14 0.07 0.33 -0.75 4.32 3.83 2bdwA1 LYS 33 HB2 -0.33 0.00 0.12 -0.04 1.87 1.63 2bdwA1 LYS 33 HB3 -0.16 -0.01 -0.01 -0.04 1.79 1.57 2bdwA1 LYS 33 HG2 -0.14 -0.04 -0.11 -0.04 1.46 1.13 2bdwA1 LYS 33 HG3 -0.25 0.02 -0.32 -0.04 1.46 0.86 2bdwA1 LYS 33 HD2 -0.20 0.25 -0.17 -0.04 1.69 1.53 2bdwA1 LYS 33 HD3 -0.13 -0.06 -0.07 -0.04 1.68 1.37 2bdwA1 LYS 33 HE2 -0.10 -0.10 -0.19 -0.04 2.99 2.56 2bdwA1 LYS 33 HE3 -0.16 0.05 -0.56 -0.04 2.99 2.27 2bdwA1 THR 34 H -0.47 0.05 -0.07 -0.55 8.28 7.25 2bdwA1 THR 34 HA -0.04 0.20 0.61 -0.75 4.39 4.40 2bdwA1 THR 34 HB 0.16 -0.07 0.10 -0.04 4.32 4.47 2bdwA1 THR 34 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 2bdwA1 THR 35 H 0.52 -0.01 -0.05 -0.55 8.28 8.20 2bdwA1 THR 35 HA 0.06 0.21 0.65 -0.75 4.39 4.55 2bdwA1 THR 35 HB 0.03 0.05 0.09 -0.04 4.32 4.44 2bdwA1 THR 35 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 2bdwA1 GLY 36 H 0.08 0.35 -0.20 -0.55 8.43 8.11 2bdwA1 GLY 36 HA2 0.01 0.12 0.24 -0.51 4.01 3.87 2bdwA1 GLY 36 HA3 0.00 0.08 0.44 -0.51 4.01 4.03 2bdwA1 LEU 37 H 0.07 -0.09 -0.40 -0.55 8.37 7.40 2bdwA1 LEU 37 HA -0.12 0.11 0.51 -0.75 4.35 4.09 2bdwA1 LEU 37 HB2 0.06 -0.11 0.04 -0.04 1.64 1.59 2bdwA1 LEU 37 HB3 -0.44 0.09 -0.02 -0.04 1.64 1.23 2bdwA1 LEU 37 HG -0.02 0.06 -0.09 -0.04 1.64 1.55 2bdwA1 LEU 37 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.87 2bdwA1 LEU 37 HD23 -0.11 0.02 0.00 -0.04 0.89 0.76 2bdwA1 GLU 38 H -0.28 0.13 0.24 -0.55 8.60 8.14 2bdwA1 GLU 38 HA -0.03 0.26 1.05 -0.75 4.29 4.83 2bdwA1 GLU 38 HB2 -0.13 -0.05 0.18 -0.04 2.09 2.05 2bdwA1 GLU 38 HB3 -0.06 0.01 0.05 -0.04 1.99 1.95 2bdwA1 GLU 38 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2bdwA1 GLU 38 HG3 -0.03 0.05 -0.07 -0.04 2.34 2.25 2bdwA1 PHE 39 H 0.17 0.67 0.42 -0.55 8.34 9.05 2bdwA1 PHE 39 HA 0.06 0.10 0.79 -0.75 4.62 4.82 2bdwA1 PHE 39 HB2 0.14 -0.08 -0.14 -0.04 3.15 3.03 2bdwA1 PHE 39 HB3 0.10 0.13 0.03 -0.04 3.06 3.28 2bdwA1 PHE 39 HD2 0.10 0.05 -0.26 -0.04 7.28 7.13 2bdwA1 PHE 39 HE2 -0.19 -0.04 -0.14 -0.04 7.38 6.98 2bdwA1 PHE 39 HZ -0.52 -0.01 -0.10 -0.04 7.32 6.65 2bdwA1 ALA 40 H 0.32 0.76 0.11 -0.55 8.40 9.04 2bdwA1 ALA 40 HA 0.15 0.13 0.78 -0.75 4.34 4.64 2bdwA1 ALA 40 HB3 0.13 -0.00 -0.06 -0.04 1.41 1.45 2bdwA1 ALA 41 H 0.15 0.84 0.21 -0.55 8.40 9.06 2bdwA1 ALA 41 HA 0.16 0.28 1.05 -0.75 4.34 5.08 2bdwA1 ALA 41 HB3 0.14 -0.00 -0.10 -0.04 1.41 1.40 2bdwA1 LYS 42 H 0.19 0.72 0.31 -0.55 8.42 9.08 2bdwA1 LYS 42 HA 0.06 0.13 0.78 -0.75 4.32 4.54 2bdwA1 LYS 42 HB2 0.16 0.03 0.04 -0.04 1.87 2.06 2bdwA1 LYS 42 HB3 0.21 -0.04 0.20 -0.04 1.79 2.12 2bdwA1 LYS 42 HG2 0.06 0.02 -0.25 -0.04 1.46 1.24 2bdwA1 LYS 42 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.22 2bdwA1 LYS 42 HD2 0.13 0.02 -0.09 -0.04 1.69 1.71 2bdwA1 LYS 42 HD3 -0.05 -0.06 -0.14 -0.04 1.68 1.39 2bdwA1 LYS 42 HE2 -0.11 -0.02 -0.12 -0.04 2.99 2.70 2bdwA1 LYS 42 HE3 -0.06 0.06 -0.07 -0.04 2.99 2.88 2bdwA1 ILE 43 H 0.02 0.76 0.38 -0.55 8.25 8.86 2bdwA1 ILE 43 HA -0.27 0.25 0.98 -0.75 4.18 4.38 2bdwA1 ILE 43 HB -0.01 -0.01 0.18 -0.04 1.89 2.02 2bdwA1 ILE 43 HG12 0.00 -0.03 -0.21 -0.04 1.49 1.21 2bdwA1 ILE 43 HG13 0.03 0.12 -0.13 -0.04 1.21 1.20 2bdwA1 ILE 43 HG23 -0.29 -0.02 -0.14 -0.04 0.93 0.45 2bdwA1 ILE 43 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.86 2bdwA1 ILE 44 H -0.11 0.68 0.39 -0.55 8.25 8.66 2bdwA1 ILE 44 HA 0.09 0.20 1.09 -0.75 4.18 4.80 2bdwA1 ILE 44 HB 0.07 -0.05 0.08 -0.04 1.89 1.95 2bdwA1 ILE 44 HG12 0.21 0.09 -0.19 -0.04 1.49 1.56 2bdwA1 ILE 44 HG13 0.09 -0.10 -0.56 -0.04 1.21 0.59 2bdwA1 ILE 44 HG23 0.11 0.07 -0.15 -0.04 0.93 0.91 2bdwA1 ILE 44 HD13 0.21 -0.01 -0.14 -0.04 0.88 0.90 2bdwA1 ASN 45 H -0.02 0.25 0.14 -0.55 8.53 8.36 2bdwA1 ASN 45 HA -0.78 0.16 0.76 -0.75 4.76 4.14 2bdwA1 ASN 45 HB2 -0.40 0.03 0.09 -0.04 2.88 2.56 2bdwA1 ASN 45 HB3 -0.16 0.03 0.22 -0.04 2.79 2.83 2bdwA1 ASN 45 HD21 -0.26 0.02 0.00 -0.04 7.03 6.75 2bdwA1 ASN 45 HD22 -0.32 0.04 0.00 -0.04 7.74 7.42 2bdwA1 THR 46 H -0.18 0.52 0.35 -0.55 8.28 8.42 2bdwA1 THR 46 HA -0.03 0.03 0.39 -0.75 4.39 4.03 2bdwA1 THR 46 HB 0.06 0.02 -0.02 -0.04 4.32 4.34 2bdwA1 THR 46 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.19 2bdwA1 LYS 47 H -0.17 0.17 -0.02 -0.55 8.42 7.84 2bdwA1 LYS 47 HA -0.10 0.12 0.46 -0.75 4.32 4.05 2bdwA1 LYS 47 HB2 -0.14 -0.08 0.10 -0.04 1.87 1.71 2bdwA1 LYS 47 HB3 -0.09 0.03 0.02 -0.04 1.79 1.71 2bdwA1 LYS 47 HG2 -0.07 0.05 0.06 -0.04 1.46 1.46 2bdwA1 LYS 47 HG3 -0.10 -0.00 0.16 -0.04 1.46 1.47 2bdwA1 LYS 47 HD2 -0.08 -0.06 0.03 -0.04 1.69 1.54 2bdwA1 LYS 47 HD3 -0.05 0.02 0.01 -0.04 1.68 1.61 2bdwA1 LYS 47 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 2bdwA1 LYS 47 HE3 -0.02 0.05 -0.10 -0.04 2.99 2.88 2bdwA1 LYS 48 H -0.14 0.03 -0.20 -0.55 8.42 7.55 2bdwA1 LYS 48 HA -0.07 0.10 0.46 -0.75 4.32 4.06 2bdwA1 LYS 48 HB2 -0.09 0.03 0.06 -0.04 1.87 1.83 2bdwA1 LYS 48 HB3 -0.04 -0.00 0.04 -0.04 1.79 1.74 2bdwA1 LYS 48 HG2 -0.05 0.04 -0.00 -0.04 1.46 1.40 2bdwA1 LYS 48 HG3 -0.10 -0.08 0.00 -0.04 1.46 1.24 2bdwA1 LYS 48 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 2bdwA1 LYS 48 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2bdwA1 LYS 48 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2bdwA1 LYS 48 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2bdwA1 LEU 49 H -0.09 0.14 -0.42 -0.55 8.37 7.46 2bdwA1 LEU 49 HA -0.10 -0.08 0.40 -0.75 4.35 3.82 2bdwA1 LEU 49 HB2 -0.05 0.21 0.13 -0.04 1.64 1.89 2bdwA1 LEU 49 HB3 -0.08 0.02 -0.10 -0.04 1.64 1.45 2bdwA1 LEU 49 HG -0.11 0.09 -0.06 -0.04 1.64 1.52 2bdwA1 LEU 49 HD13 -0.19 -0.03 -0.16 -0.04 0.93 0.51 2bdwA1 LEU 49 HD23 -0.47 -0.04 -0.01 -0.04 0.89 0.34 2bdwA1 SER 50 H -0.09 0.01 0.21 -0.55 8.46 8.04 2bdwA1 SER 50 HA -0.06 0.22 0.53 -0.75 4.49 4.43 2bdwA1 SER 50 HB2 -0.03 -0.02 0.20 -0.04 3.95 4.06 2bdwA1 SER 50 HB3 -0.03 0.15 0.18 -0.04 3.93 4.18 2bdwA1 ALA 51 H -0.04 0.19 0.19 -0.55 8.40 8.19 2bdwA1 ALA 51 HA -0.03 0.16 0.43 -0.75 4.34 4.14 2bdwA1 ALA 51 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2bdwA1 ARG 52 H -0.02 0.09 -0.08 -0.55 8.46 7.90 2bdwA1 ARG 52 HA 0.00 0.13 0.39 -0.75 4.34 4.10 2bdwA1 ARG 52 HB2 -0.00 0.01 0.11 -0.04 1.90 1.98 2bdwA1 ARG 52 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 2bdwA1 ARG 52 HG2 0.01 0.01 -0.07 -0.04 1.67 1.58 2bdwA1 ARG 52 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 2bdwA1 ARG 52 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2bdwA1 ARG 52 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2bdwA1 ASP 53 H -0.08 0.07 -0.26 -0.55 8.40 7.59 2bdwA1 ASP 53 HA -0.15 0.09 0.48 -0.75 4.63 4.30 2bdwA1 ASP 53 HB2 -0.30 0.01 0.09 -0.04 2.71 2.46 2bdwA1 ASP 53 HB3 -1.12 0.03 -0.01 -0.04 2.70 1.56 2bdwA1 PHE 54 H 0.01 0.47 -0.28 -0.55 8.34 7.97 2bdwA1 PHE 54 HA -0.22 0.01 0.40 -0.75 4.62 4.05 2bdwA1 PHE 54 HB2 -0.15 0.13 0.02 -0.04 3.15 3.12 2bdwA1 PHE 54 HB3 -0.11 0.11 0.12 -0.04 3.06 3.15 2bdwA1 PHE 54 HD2 -0.10 0.02 -0.08 -0.04 7.28 7.07 2bdwA1 PHE 54 HE2 -0.07 -0.00 -0.05 -0.04 7.38 7.22 2bdwA1 PHE 54 HZ -0.06 0.01 -0.03 -0.04 7.32 7.19 2bdwA1 GLN 55 H 0.04 0.44 -0.25 -0.55 8.47 8.15 2bdwA1 GLN 55 HA -0.09 0.03 0.43 -0.75 4.36 3.98 2bdwA1 GLN 55 HB2 -0.00 0.15 0.14 -0.04 2.15 2.40 2bdwA1 GLN 55 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 2bdwA1 GLN 55 HG2 0.09 0.26 0.09 -0.04 2.40 2.80 2bdwA1 GLN 55 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 2bdwA1 GLN 55 HE21 0.16 -0.00 -0.03 -0.04 6.97 7.06 2bdwA1 GLN 55 HE22 0.18 0.02 -0.01 -0.04 7.69 7.83 2bdwA1 LYS 56 H -0.06 0.33 -0.20 -0.55 8.42 7.94 2bdwA1 LYS 56 HA -0.00 0.07 0.43 -0.75 4.32 4.06 2bdwA1 LYS 56 HB2 0.04 0.09 0.19 -0.04 1.87 2.15 2bdwA1 LYS 56 HB3 0.16 -0.04 -0.00 -0.04 1.79 1.86 2bdwA1 LYS 56 HG2 0.04 0.03 0.05 -0.04 1.46 1.54 2bdwA1 LYS 56 HG3 0.03 0.14 0.07 -0.04 1.46 1.65 2bdwA1 LYS 56 HD2 0.17 -0.08 -0.02 -0.04 1.69 1.73 2bdwA1 LYS 56 HD3 0.17 -0.02 0.00 -0.04 1.68 1.79 2bdwA1 LYS 56 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 2bdwA1 LYS 56 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 2bdwA1 LEU 57 H -0.16 0.55 -0.21 -0.55 8.37 8.00 2bdwA1 LEU 57 HA 0.05 -0.02 0.39 -0.75 4.35 4.01 2bdwA1 LEU 57 HB2 -0.12 -0.01 0.06 -0.04 1.64 1.53 2bdwA1 LEU 57 HB3 -0.35 0.16 0.15 -0.04 1.64 1.56 2bdwA1 LEU 57 HG -0.31 0.02 -0.28 -0.04 1.64 1.02 2bdwA1 LEU 57 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.86 2bdwA1 LEU 57 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.59 2bdwA1 GLU 58 H -0.36 0.57 -0.11 -0.55 8.60 8.15 2bdwA1 GLU 58 HA -0.26 -0.01 0.39 -0.75 4.29 3.66 2bdwA1 GLU 58 HB2 -0.23 0.11 0.15 -0.04 2.09 2.09 2bdwA1 GLU 58 HB3 -0.18 -0.04 -0.00 -0.04 1.99 1.73 2bdwA1 GLU 58 HG2 -0.57 -0.06 0.02 -0.04 2.34 1.69 2bdwA1 GLU 58 HG3 -1.01 0.27 0.07 -0.04 2.34 1.63 2bdwA1 ARG 59 H -0.10 0.51 -0.23 -0.55 8.46 8.09 2bdwA1 ARG 59 HA -0.05 0.00 0.42 -0.75 4.34 3.97 2bdwA1 ARG 59 HB2 -0.04 0.02 0.12 -0.04 1.90 1.96 2bdwA1 ARG 59 HB3 -0.02 0.13 0.15 -0.04 1.80 2.02 2bdwA1 ARG 59 HG2 -0.01 0.04 -0.15 -0.04 1.67 1.51 2bdwA1 ARG 59 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.57 2bdwA1 ARG 59 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.15 2bdwA1 ARG 59 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 2bdwA1 GLU 60 H -0.01 0.57 -0.10 -0.55 8.60 8.51 2bdwA1 GLU 60 HA 0.04 0.04 0.36 -0.75 4.29 3.98 2bdwA1 GLU 60 HB2 0.07 0.06 0.08 -0.04 2.09 2.26 2bdwA1 GLU 60 HB3 0.06 0.08 0.16 -0.04 1.99 2.24 2bdwA1 GLU 60 HG2 0.16 -0.00 -0.31 -0.04 2.34 2.15 2bdwA1 GLU 60 HG3 0.12 -0.05 -0.07 -0.04 2.34 2.30 2bdwA1 ALA 61 H -0.03 0.67 -0.10 -0.55 8.40 8.39 2bdwA1 ALA 61 HA -0.00 -0.03 0.35 -0.75 4.34 3.91 2bdwA1 ALA 61 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 2bdwA1 ARG 62 H -0.04 0.50 -0.22 -0.55 8.46 8.14 2bdwA1 ARG 62 HA -0.03 0.02 0.42 -0.75 4.34 3.99 2bdwA1 ARG 62 HB2 -0.04 0.02 0.11 -0.04 1.90 1.95 2bdwA1 ARG 62 HB3 -0.03 0.09 0.16 -0.04 1.80 1.98 2bdwA1 ARG 62 HG2 -0.02 0.01 -0.22 -0.04 1.67 1.40 2bdwA1 ARG 62 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.59 2bdwA1 ARG 62 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 2bdwA1 ARG 62 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2bdwA1 ILE 63 H -0.02 0.64 -0.05 -0.55 8.25 8.28 2bdwA1 ILE 63 HA -0.03 0.03 0.40 -0.75 4.18 3.82 2bdwA1 ILE 63 HB 0.00 0.11 0.12 -0.04 1.89 2.08 2bdwA1 ILE 63 HG12 -0.01 -0.06 -0.08 -0.04 1.49 1.31 2bdwA1 ILE 63 HG13 -0.01 0.07 0.03 -0.04 1.21 1.26 2bdwA1 ILE 63 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.61 2bdwA1 ILE 63 HD13 0.01 -0.05 -0.22 -0.04 0.88 0.59 2bdwA1 CYS 64 H -0.01 0.70 -0.08 -0.55 8.50 8.55 2bdwA1 CYS 64 HA -0.14 0.00 0.40 -0.75 4.58 4.09 2bdwA1 CYS 64 HB2 0.03 0.09 0.09 -0.04 2.97 3.13 2bdwA1 CYS 64 HB3 0.04 -0.08 0.03 -0.04 2.97 2.93 2bdwA1 ARG 65 H -0.04 0.45 -0.36 -0.55 8.46 7.96 2bdwA1 ARG 65 HA -0.05 0.04 0.33 -0.75 4.34 3.90 2bdwA1 ARG 65 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.90 2bdwA1 ARG 65 HB3 -0.03 0.15 0.15 -0.04 1.80 2.04 2bdwA1 ARG 65 HG2 -0.02 0.01 -0.23 -0.04 1.67 1.40 2bdwA1 ARG 65 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.58 2bdwA1 ARG 65 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2bdwA1 ARG 65 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 2bdwA1 LYS 66 H -0.02 0.35 -0.33 -0.55 8.42 7.86 2bdwA1 LYS 66 HA 0.02 0.01 0.44 -0.75 4.32 4.04 2bdwA1 LYS 66 HB2 -0.02 0.16 0.13 -0.04 1.87 2.10 2bdwA1 LYS 66 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 2bdwA1 LYS 66 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 2bdwA1 LYS 66 HG3 -0.02 0.20 0.07 -0.04 1.46 1.67 2bdwA1 LYS 66 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 2bdwA1 LYS 66 HD3 -0.02 0.04 0.03 -0.04 1.68 1.68 2bdwA1 LYS 66 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.89 2bdwA1 LYS 66 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2bdwA1 LEU 67 H -0.03 0.33 -0.29 -0.55 8.37 7.83 2bdwA1 LEU 67 HA 0.35 0.07 0.60 -0.75 4.35 4.61 2bdwA1 LEU 67 HB2 -0.21 0.03 0.16 -0.04 1.64 1.59 2bdwA1 LEU 67 HB3 -0.07 -0.11 -0.00 -0.04 1.64 1.42 2bdwA1 LEU 67 HG -0.10 0.24 -0.04 -0.04 1.64 1.70 2bdwA1 LEU 67 HD13 -0.56 -0.05 -0.12 -0.04 0.93 0.16 2bdwA1 LEU 67 HD23 0.09 0.00 -0.17 -0.04 0.89 0.78 2bdwA1 GLN 68 H 0.28 0.39 0.04 -0.55 8.47 8.63 2bdwA1 GLN 68 HA -0.01 0.11 0.79 -0.75 4.36 4.50 2bdwA1 GLN 68 HB2 0.08 0.00 0.18 -0.04 2.15 2.37 2bdwA1 GLN 68 HB3 0.00 -0.07 0.04 -0.04 2.02 1.95 2bdwA1 GLN 68 HG2 0.05 0.19 -0.28 -0.04 2.40 2.32 2bdwA1 GLN 68 HG3 0.03 -0.06 -0.01 -0.04 2.39 2.30 2bdwA1 GLN 68 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.90 2bdwA1 GLN 68 HE22 -0.01 0.23 -0.13 -0.04 7.69 7.74 2bdwA1 HIS 69 H -0.06 0.37 0.02 -0.55 8.41 8.19 2bdwA1 HIS 69 HA -0.37 0.20 0.73 -0.75 4.63 4.44 2bdwA1 HIS 69 HB2 -1.38 0.09 -0.21 -0.04 3.26 1.72 2bdwA1 HIS 69 HB3 -0.29 -0.04 -0.09 -0.04 3.20 2.74 2bdwA1 HIS 69 HD2 -0.40 0.06 0.02 -0.04 6.97 6.60 2bdwA1 HIS 69 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 2bdwA1 PRO 70 HA -0.05 0.12 0.49 -0.51 4.44 4.48 2bdwA1 PRO 70 HB2 -0.08 0.03 0.03 -0.04 2.28 2.21 2bdwA1 PRO 70 HB3 -0.13 0.03 0.12 -0.04 2.02 2.00 2bdwA1 PRO 70 HG2 -0.43 0.01 0.07 -0.04 2.03 1.63 2bdwA1 PRO 70 HG3 -0.31 0.06 0.07 -0.04 2.03 1.82 2bdwA1 PRO 70 HD2 -1.58 0.12 0.22 -0.04 3.68 2.40 2bdwA1 PRO 70 HD3 -0.41 0.17 0.15 -0.04 3.65 3.52 2bdwA1 ASN 71 H 0.57 0.08 -0.31 -0.55 8.53 8.32 2bdwA1 ASN 71 HA 0.09 0.28 0.85 -0.75 4.76 5.22 2bdwA1 ASN 71 HB2 0.20 -0.07 0.08 -0.04 2.88 3.05 2bdwA1 ASN 71 HB3 0.08 0.05 0.23 -0.04 2.79 3.11 2bdwA1 ASN 71 HD21 0.03 -0.09 0.04 -0.04 7.03 6.98 2bdwA1 ASN 71 HD22 0.04 0.46 0.15 -0.04 7.74 8.34 2bdwA1 ILE 72 H 0.12 0.47 -0.39 -0.55 8.25 7.90 2bdwA1 ILE 72 HA 0.17 0.08 0.94 -0.75 4.18 4.62 2bdwA1 ILE 72 HB 0.09 0.05 -0.02 -0.04 1.89 1.97 2bdwA1 ILE 72 HG12 0.23 0.03 -0.04 -0.04 1.49 1.67 2bdwA1 ILE 72 HG13 0.08 -0.16 -0.38 -0.04 1.21 0.70 2bdwA1 ILE 72 HG23 0.14 0.03 -0.22 -0.04 0.93 0.83 2bdwA1 ILE 72 HD13 0.11 0.02 -0.11 -0.04 0.88 0.87 2bdwA1 VAL 73 H 0.23 0.58 0.12 -0.55 8.24 8.62 2bdwA1 VAL 73 HA 0.14 0.00 0.40 -0.75 4.13 3.92 2bdwA1 VAL 73 HB 0.18 -0.05 0.21 -0.04 2.12 2.41 2bdwA1 VAL 73 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.95 2bdwA1 VAL 73 HG23 0.08 0.03 -0.19 -0.04 0.95 0.82 2bdwA1 ARG 74 H 0.15 0.20 0.33 -0.55 8.46 8.59 2bdwA1 ARG 74 HA 0.12 0.19 0.51 -0.75 4.34 4.40 2bdwA1 ARG 74 HB2 0.12 -0.13 0.07 -0.04 1.90 1.92 2bdwA1 ARG 74 HB3 0.06 0.10 -0.03 -0.04 1.80 1.89 2bdwA1 ARG 74 HG2 0.04 -0.03 0.10 -0.04 1.67 1.73 2bdwA1 ARG 74 HG3 0.08 0.36 0.24 -0.04 1.67 2.30 2bdwA1 ARG 74 HD2 -0.00 0.01 -0.25 -0.04 3.22 2.93 2bdwA1 ARG 74 HD3 0.05 -0.08 -0.01 -0.04 3.22 3.14 2bdwA1 LEU 75 H 0.01 0.33 0.13 -0.55 8.37 8.30 2bdwA1 LEU 75 HA -0.61 0.04 0.70 -0.75 4.35 3.73 2bdwA1 LEU 75 HB2 -0.91 -0.07 -0.03 -0.04 1.64 0.59 2bdwA1 LEU 75 HB3 -0.19 0.12 -0.01 -0.04 1.64 1.53 2bdwA1 LEU 75 HG -0.25 0.01 -0.48 -0.04 1.64 0.87 2bdwA1 LEU 75 HD13 -0.58 0.03 -0.15 -0.04 0.93 0.19 2bdwA1 LEU 75 HD23 -0.14 -0.01 -0.18 -0.04 0.89 0.52 2bdwA1 HIS 76 H -0.08 0.70 0.45 -0.55 8.41 8.94 2bdwA1 HIS 76 HA -0.10 0.06 0.37 -0.75 4.63 4.20 2bdwA1 HIS 76 HB2 -0.15 -0.02 -0.06 -0.04 3.26 2.98 2bdwA1 HIS 76 HB3 -0.40 -0.03 -0.01 -0.04 3.20 2.73 2bdwA1 HIS 76 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.88 2bdwA1 HIS 76 HE1 -0.29 -0.06 -0.10 -0.04 7.75 7.27 2bdwA1 ASP 77 H -0.18 0.30 0.13 -0.55 8.40 8.11 2bdwA1 ASP 77 HA -0.17 0.20 0.55 -0.75 4.63 4.45 2bdwA1 ASP 77 HB2 -0.26 0.03 -0.38 -0.04 2.71 2.05 2bdwA1 ASP 77 HB3 -0.06 -0.10 -0.15 -0.04 2.70 2.34 2bdwA1 SER 78 H -0.06 0.27 0.08 -0.55 8.46 8.20 2bdwA1 SER 78 HA -0.03 0.27 0.97 -0.75 4.49 4.95 2bdwA1 SER 78 HB2 0.00 0.05 -0.08 -0.04 3.95 3.88 2bdwA1 SER 78 HB3 0.03 0.01 0.13 -0.04 3.93 4.05 2bdwA1 ILE 79 H -0.25 0.68 0.28 -0.55 8.25 8.41 2bdwA1 ILE 79 HA -0.07 0.23 1.06 -0.75 4.18 4.64 2bdwA1 ILE 79 HB -0.01 -0.06 0.01 -0.04 1.89 1.79 2bdwA1 ILE 79 HG12 0.02 0.10 -0.21 -0.04 1.49 1.37 2bdwA1 ILE 79 HG13 -0.01 -0.10 -0.48 -0.04 1.21 0.58 2bdwA1 ILE 79 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 2bdwA1 ILE 79 HD13 0.18 -0.02 -0.26 -0.04 0.88 0.75 2bdwA1 GLN 80 H -0.02 0.24 0.18 -0.55 8.47 8.32 2bdwA1 GLN 80 HA -0.03 0.12 1.05 -0.75 4.36 4.75 2bdwA1 GLN 80 HB2 0.32 -0.05 0.01 -0.04 2.15 2.39 2bdwA1 GLN 80 HB3 0.11 -0.00 0.17 -0.04 2.02 2.26 2bdwA1 GLN 80 HG2 0.15 -0.05 -0.03 -0.04 2.40 2.42 2bdwA1 GLN 80 HG3 0.12 0.23 -0.19 -0.04 2.39 2.50 2bdwA1 GLN 80 HE21 0.10 -0.23 -0.42 -0.04 6.97 6.37 2bdwA1 GLN 80 HE22 0.10 0.58 -0.13 -0.04 7.69 8.20 2bdwA1 GLU 81 H 0.15 0.74 0.30 -0.55 8.60 9.25 2bdwA1 GLU 81 HA 0.11 0.51 0.98 -0.75 4.29 5.14 2bdwA1 GLU 81 HB2 0.31 -0.08 0.11 -0.04 2.09 2.39 2bdwA1 GLU 81 HB3 0.17 -0.13 0.27 -0.04 1.99 2.27 2bdwA1 GLU 81 HG2 0.13 0.16 -0.18 -0.04 2.34 2.41 2bdwA1 GLU 81 HG3 0.30 -0.01 -0.19 -0.04 2.34 2.41 2bdwA1 GLU 82 H 0.13 0.09 0.16 -0.55 8.60 8.45 2bdwA1 GLU 82 HA 0.08 0.12 0.36 -0.75 4.29 4.09 2bdwA1 GLU 82 HB2 0.09 0.05 0.18 -0.04 2.09 2.37 2bdwA1 GLU 82 HB3 0.15 -0.17 0.23 -0.04 1.99 2.17 2bdwA1 GLU 82 HG2 0.08 0.00 0.03 -0.04 2.34 2.41 2bdwA1 GLU 82 HG3 0.07 -0.01 -0.12 -0.04 2.34 2.25 2bdwA1 SER 83 H 0.21 0.02 0.08 -0.55 8.46 8.22 2bdwA1 SER 83 HA -0.04 0.31 1.00 -0.75 4.49 5.00 2bdwA1 SER 83 HB2 -0.28 -0.11 0.15 -0.04 3.95 3.67 2bdwA1 SER 83 HB3 -0.03 0.06 0.03 -0.04 3.93 3.95 2bdwA1 PHE 84 H 0.32 -0.00 -0.09 -0.55 8.34 8.01 2bdwA1 PHE 84 HA -0.07 0.28 1.35 -0.75 4.62 5.42 2bdwA1 PHE 84 HB2 -0.10 -0.08 0.00 -0.04 3.15 2.93 2bdwA1 PHE 84 HB3 -0.52 0.09 -0.02 -0.04 3.06 2.57 2bdwA1 PHE 84 HD2 -0.06 -0.08 -0.20 -0.04 7.28 6.90 2bdwA1 PHE 84 HE2 0.00 0.03 -0.07 -0.04 7.38 7.29 2bdwA1 PHE 84 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 2bdwA1 HIS 85 H -0.03 0.69 0.47 -0.55 8.41 8.99 2bdwA1 HIS 85 HA 0.00 0.25 1.15 -0.75 4.63 5.28 2bdwA1 HIS 85 HB2 -0.02 -0.01 0.00 -0.04 3.26 3.20 2bdwA1 HIS 85 HB3 -0.05 -0.06 0.06 -0.04 3.20 3.11 2bdwA1 HIS 85 HD2 -0.02 -0.06 -0.36 -0.04 6.97 6.49 2bdwA1 HIS 85 HE1 0.00 0.03 -0.26 -0.04 7.75 7.48 2bdwA1 TYR 86 H -0.45 0.87 0.37 -0.55 8.29 8.53 2bdwA1 TYR 86 HA -0.18 0.35 1.12 -0.75 4.56 5.09 2bdwA1 TYR 86 HB2 -0.51 -0.08 0.08 -0.04 3.06 2.51 2bdwA1 TYR 86 HB3 -0.75 0.01 -0.14 -0.04 2.98 2.06 2bdwA1 TYR 86 HD2 -0.61 0.09 -0.19 -0.04 7.15 6.40 2bdwA1 TYR 86 HE2 -0.17 0.00 -0.15 -0.04 6.85 6.49 2bdwA1 LEU 87 H 0.04 0.61 0.25 -0.55 8.37 8.73 2bdwA1 LEU 87 HA -0.06 0.28 1.04 -0.75 4.35 4.85 2bdwA1 LEU 87 HB2 0.28 -0.08 0.23 -0.04 1.64 2.02 2bdwA1 LEU 87 HB3 -0.07 0.05 0.01 -0.04 1.64 1.59 2bdwA1 LEU 87 HG 0.22 -0.02 -0.15 -0.04 1.64 1.64 2bdwA1 LEU 87 HD13 0.21 -0.00 -0.08 -0.04 0.93 1.02 2bdwA1 LEU 87 HD23 0.10 0.04 -0.07 -0.04 0.89 0.92 2bdwA1 VAL 88 H -0.15 0.65 0.19 -0.55 8.24 8.38 2bdwA1 VAL 88 HA 0.05 0.16 0.78 -0.75 4.13 4.37 2bdwA1 VAL 88 HB -0.11 -0.10 0.13 -0.04 2.12 2.00 2bdwA1 VAL 88 HG13 -0.21 0.01 -0.21 -0.04 0.97 0.52 2bdwA1 VAL 88 HG23 -0.21 0.01 -0.21 -0.04 0.95 0.50 2bdwA1 PHE 89 H 0.32 0.78 0.40 -0.55 8.34 9.29 2bdwA1 PHE 89 HA 0.11 0.22 1.18 -0.75 4.62 5.38 2bdwA1 PHE 89 HB2 0.09 0.02 0.05 -0.04 3.15 3.27 2bdwA1 PHE 89 HB3 0.10 0.01 0.01 -0.04 3.06 3.14 2bdwA1 PHE 89 HD2 0.06 0.14 -0.25 -0.04 7.28 7.19 2bdwA1 PHE 89 HE2 0.04 -0.00 -0.06 -0.04 7.38 7.31 2bdwA1 PHE 89 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.20 2bdwA1 ASP 90 H 0.34 0.38 0.18 -0.55 8.40 8.75 2bdwA1 ASP 90 HA 0.26 0.06 0.44 -0.75 4.63 4.64 2bdwA1 ASP 90 HB2 0.17 -0.09 0.09 -0.04 2.71 2.84 2bdwA1 ASP 90 HB3 0.10 0.04 -0.09 -0.04 2.70 2.71 2bdwA1 LEU 91 H 0.04 0.24 0.17 -0.55 8.37 8.27 2bdwA1 LEU 91 HA 0.08 0.09 0.68 -0.75 4.35 4.45 2bdwA1 LEU 91 HB2 0.05 -0.07 -0.23 -0.04 1.64 1.35 2bdwA1 LEU 91 HB3 -0.04 0.05 0.10 -0.04 1.64 1.71 2bdwA1 LEU 91 HG 0.01 -0.00 -0.30 -0.04 1.64 1.30 2bdwA1 LEU 91 HD13 0.04 0.01 -0.13 -0.04 0.93 0.80 2bdwA1 LEU 91 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2bdwA1 VAL 92 H 0.04 0.21 0.00 -0.55 8.24 7.94 2bdwA1 VAL 92 HA 0.01 0.28 0.83 -0.75 4.13 4.50 2bdwA1 VAL 92 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 2bdwA1 VAL 92 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 2bdwA1 VAL 92 HG23 0.05 0.01 -0.22 -0.04 0.95 0.75 2bdwA1 THR 93 H 0.00 0.59 0.25 -0.55 8.28 8.57 2bdwA1 THR 93 HA 0.00 0.22 0.98 -0.75 4.39 4.84 2bdwA1 THR 93 HB -0.00 -0.01 0.12 -0.04 4.32 4.38 2bdwA1 THR 93 HG23 0.00 0.02 -0.25 -0.04 1.22 0.95 2bdwA1 GLY 94 H 0.00 0.41 -0.20 -0.55 8.43 8.09 2bdwA1 GLY 94 HA2 0.00 -0.02 0.00 -0.51 4.01 3.48 2bdwA1 GLY 94 HA3 0.00 0.11 0.00 -0.51 4.01 3.61 2bdwA1 GLY 95 H -0.00 0.03 -0.42 -0.55 8.43 7.49 2bdwA1 GLY 95 HA2 -0.01 0.02 0.21 -0.51 4.01 3.72 2bdwA1 GLY 95 HA3 -0.00 0.14 0.40 -0.51 4.01 4.03 2bdwA1 GLU 96 H -0.00 0.09 0.11 -0.55 8.60 8.25 2bdwA1 GLU 96 HA -0.03 0.25 0.55 -0.75 4.29 4.31 2bdwA1 GLU 96 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 2bdwA1 GLU 96 HB3 0.02 -0.22 -0.04 -0.04 1.99 1.71 2bdwA1 GLU 96 HG2 -0.09 0.25 0.04 -0.04 2.34 2.50 2bdwA1 GLU 96 HG3 -0.04 0.01 0.02 -0.04 2.34 2.28 2bdwA1 LEU 97 H -0.01 0.75 0.31 -0.55 8.37 8.89 2bdwA1 LEU 97 HA 0.05 0.11 0.33 -0.75 4.35 4.09 2bdwA1 LEU 97 HB2 0.04 0.07 -0.08 -0.04 1.64 1.63 2bdwA1 LEU 97 HB3 0.09 -0.00 0.12 -0.04 1.64 1.81 2bdwA1 LEU 97 HG 0.23 -0.03 -0.32 -0.04 1.64 1.48 2bdwA1 LEU 97 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 2bdwA1 LEU 97 HD23 0.15 0.00 -0.07 -0.04 0.89 0.92 2bdwA1 PHE 98 H 0.23 0.16 -0.08 -0.55 8.34 8.10 2bdwA1 PHE 98 HA -0.04 0.09 0.33 -0.75 4.62 4.25 2bdwA1 PHE 98 HB2 0.05 -0.04 0.02 -0.04 3.15 3.14 2bdwA1 PHE 98 HB3 0.07 0.07 -0.06 -0.04 3.06 3.10 2bdwA1 PHE 98 HD2 0.18 -0.05 -0.08 -0.04 7.28 7.28 2bdwA1 PHE 98 HE2 0.02 0.02 -0.07 -0.04 7.38 7.30 2bdwA1 PHE 98 HZ 0.01 0.05 -0.04 -0.04 7.32 7.30 2bdwA1 GLU 99 H 0.11 0.10 -0.46 -0.55 8.60 7.80 2bdwA1 GLU 99 HA 0.05 0.09 0.46 -0.75 4.29 4.13 2bdwA1 GLU 99 HB2 0.03 0.13 0.05 -0.04 2.09 2.26 2bdwA1 GLU 99 HB3 0.02 0.03 0.00 -0.04 1.99 2.00 2bdwA1 GLU 99 HG2 0.05 0.03 -0.03 -0.04 2.34 2.34 2bdwA1 GLU 99 HG3 0.05 -0.11 -0.01 -0.04 2.34 2.24 2bdwA1 ASP 100 H 0.04 0.37 -0.23 -0.55 8.40 8.03 2bdwA1 ASP 100 HA 0.00 0.06 0.44 -0.75 4.63 4.38 2bdwA1 ASP 100 HB2 0.01 0.09 0.03 -0.04 2.71 2.81 2bdwA1 ASP 100 HB3 0.02 0.09 0.13 -0.04 2.70 2.90 2bdwA1 ILE 101 H -0.03 0.49 -0.11 -0.55 8.25 8.05 2bdwA1 ILE 101 HA -0.13 0.01 0.33 -0.75 4.18 3.63 2bdwA1 ILE 101 HB -0.26 0.09 0.07 -0.04 1.89 1.74 2bdwA1 ILE 101 HG12 -0.15 -0.05 -0.02 -0.04 1.49 1.24 2bdwA1 ILE 101 HG13 -0.05 0.17 -0.00 -0.04 1.21 1.29 2bdwA1 ILE 101 HG23 -0.96 -0.00 -0.18 -0.04 0.93 -0.26 2bdwA1 ILE 101 HD13 -0.17 -0.02 -0.09 -0.04 0.88 0.56 2bdwA1 VAL 102 H -0.08 0.31 -0.34 -0.55 8.24 7.57 2bdwA1 VAL 102 HA -0.11 0.04 0.35 -0.75 4.13 3.65 2bdwA1 VAL 102 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 2bdwA1 VAL 102 HG13 -0.06 0.04 -0.06 -0.04 0.97 0.84 2bdwA1 VAL 102 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 2bdwA1 ALA 103 H -0.04 0.38 -0.61 -0.55 8.40 7.59 2bdwA1 ALA 103 HA -0.03 0.12 0.74 -0.75 4.34 4.42 2bdwA1 ALA 103 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 2bdwA1 ARG 104 H -0.04 0.42 -0.22 -0.55 8.46 8.07 2bdwA1 ARG 104 HA -0.01 -0.00 0.53 -0.75 4.34 4.10 2bdwA1 ARG 104 HB2 0.03 0.12 0.02 -0.04 1.90 2.03 2bdwA1 ARG 104 HB3 0.08 -0.05 0.03 -0.04 1.80 1.82 2bdwA1 ARG 104 HG2 0.03 -0.07 0.01 -0.04 1.67 1.59 2bdwA1 ARG 104 HG3 -0.02 0.22 0.09 -0.04 1.67 1.92 2bdwA1 ARG 104 HD2 0.07 -0.01 0.05 -0.04 3.22 3.29 2bdwA1 ARG 104 HD3 0.13 -0.03 0.05 -0.04 3.22 3.33 2bdwA1 GLU 105 H -0.08 0.07 0.19 -0.55 8.60 8.24 2bdwA1 GLU 105 HA -0.29 0.15 0.51 -0.75 4.29 3.90 2bdwA1 GLU 105 HB2 -0.22 0.03 0.14 -0.04 2.09 2.01 2bdwA1 GLU 105 HB3 -0.45 -0.05 0.10 -0.04 1.99 1.55 2bdwA1 GLU 105 HG2 -1.19 -0.02 -0.02 -0.04 2.34 1.06 2bdwA1 GLU 105 HG3 -0.39 0.03 0.06 -0.04 2.34 2.00 2bdwA1 PHE 106 H 0.00 0.11 0.03 -0.55 8.34 7.93 2bdwA1 PHE 106 HA -0.38 0.16 0.88 -0.75 4.62 4.53 2bdwA1 PHE 106 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 2bdwA1 PHE 106 HB3 -0.03 -0.01 -0.01 -0.04 3.06 2.97 2bdwA1 PHE 106 HD2 -0.18 -0.03 0.01 -0.04 7.28 7.04 2bdwA1 PHE 106 HE2 -0.09 -0.00 -0.01 -0.04 7.38 7.24 2bdwA1 PHE 106 HZ -0.06 0.00 -0.02 -0.04 7.32 7.20 2bdwA1 TYR 107 H 0.86 0.15 0.06 -0.55 8.29 8.81 2bdwA1 TYR 107 HA 0.11 0.09 0.73 -0.75 4.56 4.74 2bdwA1 TYR 107 HB2 0.08 0.14 -0.21 -0.04 3.06 3.03 2bdwA1 TYR 107 HB3 0.08 -0.04 0.02 -0.04 2.98 3.00 2bdwA1 TYR 107 HD2 -0.03 -0.02 -0.02 -0.04 7.15 7.03 2bdwA1 TYR 107 HE2 -0.07 0.10 -0.09 -0.04 6.85 6.75 2bdwA1 SER 108 H -0.26 0.09 0.12 -0.55 8.46 7.87 2bdwA1 SER 108 HA -0.20 0.36 0.97 -0.75 4.49 4.86 2bdwA1 SER 108 HB2 -0.08 -0.01 -0.10 -0.04 3.95 3.72 2bdwA1 SER 108 HB3 -0.03 0.11 -0.44 -0.04 3.93 3.54 2bdwA1 GLU 109 H -0.11 0.29 0.14 -0.55 8.60 8.37 2bdwA1 GLU 109 HA -0.01 0.12 0.48 -0.75 4.29 4.12 2bdwA1 GLU 109 HB2 0.04 0.19 0.28 -0.04 2.09 2.55 2bdwA1 GLU 109 HB3 0.27 -0.04 0.04 -0.04 1.99 2.22 2bdwA1 GLU 109 HG2 0.20 0.05 0.13 -0.04 2.34 2.69 2bdwA1 GLU 109 HG3 0.00 0.10 0.15 -0.04 2.34 2.55 2bdwA1 ALA 110 H -0.14 0.43 -0.07 -0.55 8.40 8.06 2bdwA1 ALA 110 HA -0.38 0.07 0.37 -0.75 4.34 3.66 2bdwA1 ALA 110 HB3 -0.16 0.04 -0.06 -0.04 1.41 1.20 2bdwA1 ASP 111 H -0.20 0.07 -0.40 -0.55 8.40 7.33 2bdwA1 ASP 111 HA 0.00 0.07 0.47 -0.75 4.63 4.42 2bdwA1 ASP 111 HB2 -0.35 0.14 0.16 -0.04 2.71 2.61 2bdwA1 ASP 111 HB3 0.13 0.05 0.05 -0.04 2.70 2.88 2bdwA1 ALA 112 H -0.25 0.44 -0.07 -0.55 8.40 7.97 2bdwA1 ALA 112 HA 0.13 0.01 0.41 -0.75 4.34 4.13 2bdwA1 ALA 112 HB3 0.08 0.05 0.05 -0.04 1.41 1.56 2bdwA1 SER 113 H -0.30 0.69 -0.12 -0.55 8.46 8.19 2bdwA1 SER 113 HA -0.23 -0.02 0.37 -0.75 4.49 3.85 2bdwA1 SER 113 HB2 -2.21 -0.05 0.09 -0.04 3.95 1.75 2bdwA1 SER 113 HB3 -0.67 0.09 0.18 -0.04 3.93 3.48 2bdwA1 HIS 114 H -0.05 0.47 -0.18 -0.55 8.41 8.11 2bdwA1 HIS 114 HA -0.08 0.03 0.44 -0.75 4.63 4.26 2bdwA1 HIS 114 HB2 -0.09 0.05 0.15 -0.04 3.26 3.33 2bdwA1 HIS 114 HB3 -0.04 0.10 0.16 -0.04 3.20 3.38 2bdwA1 HIS 114 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2bdwA1 HIS 114 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 2bdwA1 CYS 115 H 0.05 0.51 -0.21 -0.55 8.50 8.30 2bdwA1 CYS 115 HA -0.08 0.01 0.43 -0.75 4.58 4.19 2bdwA1 CYS 115 HB2 0.10 0.18 0.19 -0.04 2.97 3.40 2bdwA1 CYS 115 HB3 0.08 -0.08 -0.02 -0.04 2.97 2.91 2bdwA1 ILE 116 H 0.09 0.66 -0.01 -0.55 8.25 8.45 2bdwA1 ILE 116 HA 0.08 -0.02 0.40 -0.75 4.18 3.88 2bdwA1 ILE 116 HB 0.19 0.08 0.08 -0.04 1.89 2.19 2bdwA1 ILE 116 HG12 0.15 0.02 -0.04 -0.04 1.49 1.58 2bdwA1 ILE 116 HG13 0.11 -0.08 0.02 -0.04 1.21 1.22 2bdwA1 ILE 116 HG23 0.26 0.03 -0.10 -0.04 0.93 1.08 2bdwA1 ILE 116 HD13 0.10 0.00 -0.02 -0.04 0.88 0.92 2bdwA1 GLN 117 H 0.06 0.56 -0.34 -0.55 8.47 8.19 2bdwA1 GLN 117 HA 0.07 -0.01 0.40 -0.75 4.36 4.07 2bdwA1 GLN 117 HB2 0.05 0.09 0.12 -0.04 2.15 2.36 2bdwA1 GLN 117 HB3 0.11 0.14 0.18 -0.04 2.02 2.41 2bdwA1 GLN 117 HG2 0.07 -0.07 -0.20 -0.04 2.40 2.17 2bdwA1 GLN 117 HG3 0.06 -0.03 0.01 -0.04 2.39 2.39 2bdwA1 GLN 117 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2bdwA1 GLN 117 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.60 2bdwA1 GLN 118 H 0.00 0.49 -0.12 -0.55 8.47 8.29 2bdwA1 GLN 118 HA 0.05 0.02 0.50 -0.75 4.36 4.17 2bdwA1 GLN 118 HB2 -0.04 0.13 0.21 -0.04 2.15 2.41 2bdwA1 GLN 118 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.09 2bdwA1 GLN 118 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.38 2bdwA1 GLN 118 HG3 -0.12 0.24 0.16 -0.04 2.39 2.62 2bdwA1 GLN 118 HE21 -0.41 0.01 -0.01 -0.04 6.97 6.51 2bdwA1 GLN 118 HE22 -0.82 0.16 -0.11 -0.04 7.69 6.88 2bdwA1 ILE 119 H 0.02 0.47 -0.12 -0.55 8.25 8.07 2bdwA1 ILE 119 HA -0.01 0.05 0.43 -0.75 4.18 3.89 2bdwA1 ILE 119 HB 0.03 0.10 0.14 -0.04 1.89 2.11 2bdwA1 ILE 119 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.36 2bdwA1 ILE 119 HG13 0.01 0.14 0.05 -0.04 1.21 1.36 2bdwA1 ILE 119 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 2bdwA1 ILE 119 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 2bdwA1 LEU 120 H 0.03 0.71 -0.16 -0.55 8.37 8.40 2bdwA1 LEU 120 HA -0.00 -0.06 0.38 -0.75 4.35 3.92 2bdwA1 LEU 120 HB2 0.05 0.18 0.14 -0.04 1.64 1.97 2bdwA1 LEU 120 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 2bdwA1 LEU 120 HG 0.06 0.06 0.02 -0.04 1.64 1.75 2bdwA1 LEU 120 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.81 2bdwA1 LEU 120 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 2bdwA1 GLU 121 H 0.02 0.51 -0.26 -0.55 8.60 8.32 2bdwA1 GLU 121 HA 0.02 0.00 0.47 -0.75 4.29 4.03 2bdwA1 GLU 121 HB2 0.08 0.14 0.21 -0.04 2.09 2.48 2bdwA1 GLU 121 HB3 0.14 -0.07 0.02 -0.04 1.99 2.04 2bdwA1 GLU 121 HG2 0.08 -0.06 0.04 -0.04 2.34 2.36 2bdwA1 GLU 121 HG3 0.07 0.28 0.09 -0.04 2.34 2.74 2bdwA1 SER 122 H -0.07 0.56 -0.13 -0.55 8.46 8.28 2bdwA1 SER 122 HA -0.50 -0.01 0.37 -0.75 4.49 3.60 2bdwA1 SER 122 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.84 2bdwA1 SER 122 HB3 -0.03 0.10 0.12 -0.04 3.93 4.07 2bdwA1 ILE 123 H -0.08 0.56 -0.15 -0.55 8.25 8.03 2bdwA1 ILE 123 HA -0.14 0.00 0.46 -0.75 4.18 3.74 2bdwA1 ILE 123 HB -0.11 0.09 0.14 -0.04 1.89 1.98 2bdwA1 ILE 123 HG12 -0.08 0.25 0.05 -0.04 1.49 1.67 2bdwA1 ILE 123 HG13 -0.06 -0.01 -0.05 -0.04 1.21 1.04 2bdwA1 ILE 123 HG23 -0.42 -0.04 -0.11 -0.04 0.93 0.32 2bdwA1 ILE 123 HD13 -0.08 -0.03 -0.00 -0.04 0.88 0.72 2bdwA1 ALA 124 H -0.08 0.76 -0.10 -0.55 8.40 8.43 2bdwA1 ALA 124 HA -0.04 -0.11 0.41 -0.75 4.34 3.84 2bdwA1 ALA 124 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 2bdwA1 TYR 125 H 0.01 0.47 -0.35 -0.55 8.29 7.87 2bdwA1 TYR 125 HA 0.00 0.02 0.41 -0.75 4.56 4.24 2bdwA1 TYR 125 HB2 -0.21 0.04 0.10 -0.04 3.06 2.95 2bdwA1 TYR 125 HB3 -0.21 0.12 0.11 -0.04 2.98 2.97 2bdwA1 TYR 125 HD2 0.08 -0.02 -0.13 -0.04 7.15 7.04 2bdwA1 TYR 125 HE2 0.06 -0.04 0.03 -0.04 6.85 6.85 2bdwA1 CYS 126 H 0.06 0.50 -0.08 -0.55 8.50 8.44 2bdwA1 CYS 126 HA 0.07 0.03 0.33 -0.75 4.58 4.26 2bdwA1 CYS 126 HB2 0.03 0.04 0.24 -0.04 2.97 3.24 2bdwA1 CYS 126 HB3 0.21 0.07 -0.03 -0.04 2.97 3.19 2bdwA1 HIS 127 H -0.02 0.62 -0.05 -0.55 8.41 8.42 2bdwA1 HIS 127 HA 0.01 0.02 0.43 -0.75 4.63 4.34 2bdwA1 HIS 127 HB2 0.03 0.07 0.17 -0.04 3.26 3.48 2bdwA1 HIS 127 HB3 0.02 -0.07 0.06 -0.04 3.20 3.18 2bdwA1 HIS 127 HD2 0.07 0.37 0.10 -0.04 6.97 7.47 2bdwA1 HIS 127 HE1 0.07 -0.03 0.02 -0.04 7.75 7.77 2bdwA1 SER 128 H 0.00 0.58 -0.17 -0.55 8.46 8.32 2bdwA1 SER 128 HA 0.00 -0.03 0.44 -0.75 4.49 4.16 2bdwA1 SER 128 HB2 -0.05 -0.07 0.13 -0.04 3.95 3.91 2bdwA1 SER 128 HB3 -0.02 -0.02 0.15 -0.04 3.93 4.01 2bdwA1 ASN 129 H -0.10 0.41 -0.47 -0.55 8.53 7.82 2bdwA1 ASN 129 HA -0.09 0.12 0.78 -0.75 4.76 4.81 2bdwA1 ASN 129 HB2 -0.17 0.11 0.13 -0.04 2.88 2.91 2bdwA1 ASN 129 HB3 -0.09 -0.07 0.16 -0.04 2.79 2.74 2bdwA1 ASN 129 HD21 -1.00 -0.07 -0.02 -0.04 7.03 5.90 2bdwA1 ASN 129 HD22 -0.98 0.32 -0.01 -0.04 7.74 7.03 2bdwA1 GLY 130 H -0.00 0.50 -0.38 -0.55 8.43 8.00 2bdwA1 GLY 130 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2bdwA1 GLY 130 HA3 -0.02 -0.01 0.46 -0.51 4.01 3.94 2bdwA1 ILE 131 H 0.05 0.60 -0.15 -0.55 8.25 8.20 2bdwA1 ILE 131 HA 0.02 0.23 1.12 -0.75 4.18 4.79 2bdwA1 ILE 131 HB 0.08 0.02 -0.02 -0.04 1.89 1.93 2bdwA1 ILE 131 HG12 0.01 -0.05 -0.24 -0.04 1.49 1.17 2bdwA1 ILE 131 HG13 0.00 0.12 -0.38 -0.04 1.21 0.91 2bdwA1 ILE 131 HG23 0.13 -0.03 -0.33 -0.04 0.93 0.66 2bdwA1 ILE 131 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.74 2bdwA1 VAL 132 H 0.04 0.60 0.33 -0.55 8.24 8.66 2bdwA1 VAL 132 HA 0.24 0.10 0.89 -0.75 4.13 4.60 2bdwA1 VAL 132 HB -0.00 -0.02 -0.09 -0.04 2.12 1.96 2bdwA1 VAL 132 HG13 -0.02 0.05 0.04 -0.04 0.97 1.01 2bdwA1 VAL 132 HG23 0.13 -0.00 -0.11 -0.04 0.95 0.93 2bdwA1 HIS 133 H 0.29 0.12 0.10 -0.55 8.41 8.38 2bdwA1 HIS 133 HA 0.08 0.13 0.42 -0.75 4.63 4.51 2bdwA1 HIS 133 HB2 0.05 0.09 0.04 -0.04 3.26 3.41 2bdwA1 HIS 133 HB3 0.00 -0.11 0.11 -0.04 3.20 3.16 2bdwA1 HIS 133 HD2 -1.20 0.01 -0.16 -0.04 6.97 5.58 2bdwA1 HIS 133 HE1 -0.24 0.15 -0.17 -0.04 7.75 7.46 2bdwA1 ARG 134 H 0.19 0.02 -0.05 -0.55 8.46 8.06 2bdwA1 ARG 134 HA 0.09 -0.01 0.21 -0.75 4.34 3.87 2bdwA1 ARG 134 HB2 0.00 0.35 -0.15 -0.04 1.90 2.06 2bdwA1 ARG 134 HB3 0.02 0.01 -0.01 -0.04 1.80 1.78 2bdwA1 ARG 134 HG2 0.11 -0.10 -0.14 -0.04 1.67 1.49 2bdwA1 ARG 134 HG3 0.06 0.04 -0.51 -0.04 1.67 1.22 2bdwA1 ARG 134 HD2 0.12 -0.01 -0.09 -0.04 3.22 3.20 2bdwA1 ARG 134 HD3 0.15 -0.06 -0.10 -0.04 3.22 3.17 2bdwA1 ASN 135 H 0.64 0.04 -0.62 -0.55 8.53 8.04 2bdwA1 ASN 135 HA 0.05 0.18 0.86 -0.75 4.76 5.11 2bdwA1 ASN 135 HB2 -0.03 0.05 -0.24 -0.04 2.88 2.61 2bdwA1 ASN 135 HB3 0.08 0.10 0.05 -0.04 2.79 2.98 2bdwA1 ASN 135 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 2bdwA1 ASN 135 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 2bdwA1 LEU 136 H 0.01 0.05 -0.10 -0.55 8.37 7.78 2bdwA1 LEU 136 HA -0.33 0.09 0.47 -0.75 4.35 3.82 2bdwA1 LEU 136 HB2 -0.06 -0.03 0.10 -0.04 1.64 1.61 2bdwA1 LEU 136 HB3 -0.13 0.06 -0.14 -0.04 1.64 1.38 2bdwA1 LEU 136 HG -0.28 0.06 -0.01 -0.04 1.64 1.36 2bdwA1 LEU 136 HD13 -0.47 -0.02 -0.02 -0.04 0.93 0.37 2bdwA1 LEU 136 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 2bdwA1 LYS 137 H -0.29 0.30 0.22 -0.55 8.42 8.11 2bdwA1 LYS 137 HA -0.82 0.15 0.37 -0.75 4.32 3.27 2bdwA1 LYS 137 HB2 -0.53 -0.02 0.10 -0.04 1.87 1.38 2bdwA1 LYS 137 HB3 -0.61 0.17 -0.11 -0.04 1.79 1.20 2bdwA1 LYS 137 HG2 -0.18 0.28 -0.17 -0.04 1.46 1.34 2bdwA1 LYS 137 HG3 -0.20 -0.25 -0.20 -0.04 1.46 0.77 2bdwA1 LYS 137 HD2 -0.10 -0.02 -0.05 -0.04 1.69 1.48 2bdwA1 LYS 137 HD3 -0.09 -0.01 -0.10 -0.04 1.68 1.44 2bdwA1 LYS 137 HE2 -0.07 0.08 -0.07 -0.04 2.99 2.89 2bdwA1 LYS 137 HE3 -0.08 -0.06 -0.08 -0.04 2.99 2.73 2bdwA1 PRO 138 HA -0.68 0.08 0.44 -0.51 4.44 3.77 2bdwA1 PRO 138 HB2 -0.18 0.01 0.08 -0.04 2.28 2.15 2bdwA1 PRO 138 HB3 -0.68 0.02 0.07 -0.04 2.02 1.38 2bdwA1 PRO 138 HG2 0.35 0.10 0.04 -0.04 2.03 2.47 2bdwA1 PRO 138 HG3 -0.33 0.08 0.05 -0.04 2.03 1.78 2bdwA1 PRO 138 HD2 -0.20 0.10 0.16 -0.04 3.68 3.70 2bdwA1 PRO 138 HD3 -0.48 0.19 0.16 -0.04 3.65 3.48 2bdwA1 GLU 139 H -0.19 0.14 -0.17 -0.55 8.60 7.83 2bdwA1 GLU 139 HA -0.12 0.06 0.35 -0.75 4.29 3.83 2bdwA1 GLU 139 HB2 -0.11 0.01 -0.03 -0.04 2.09 1.92 2bdwA1 GLU 139 HB3 -0.08 0.04 0.01 -0.04 1.99 1.92 2bdwA1 GLU 139 HG2 -0.07 0.04 -0.00 -0.04 2.34 2.27 2bdwA1 GLU 139 HG3 -0.08 0.01 0.01 -0.04 2.34 2.24 2bdwA1 ASN 140 H -0.19 0.39 -0.46 -0.55 8.53 7.72 2bdwA1 ASN 140 HA -0.10 0.15 0.82 -0.75 4.76 4.88 2bdwA1 ASN 140 HB2 -0.18 -0.04 0.15 -0.04 2.88 2.76 2bdwA1 ASN 140 HB3 -0.14 0.08 0.23 -0.04 2.79 2.91 2bdwA1 ASN 140 HD21 -0.04 -0.11 -0.00 -0.04 7.03 6.83 2bdwA1 ASN 140 HD22 -0.03 0.41 0.12 -0.04 7.74 8.20 2bdwA1 LEU 141 H -0.17 0.49 -0.19 -0.55 8.37 7.95 2bdwA1 LEU 141 HA -0.09 0.22 0.90 -0.75 4.35 4.63 2bdwA1 LEU 141 HB2 -0.22 -0.03 0.27 -0.04 1.64 1.61 2bdwA1 LEU 141 HB3 -0.07 -0.00 0.05 -0.04 1.64 1.57 2bdwA1 LEU 141 HG -0.22 0.10 -0.17 -0.04 1.64 1.31 2bdwA1 LEU 141 HD13 -0.15 -0.02 -0.12 -0.04 0.93 0.60 2bdwA1 LEU 141 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.69 2bdwA1 LEU 142 H -0.03 0.71 0.18 -0.55 8.37 8.68 2bdwA1 LEU 142 HA -0.02 0.18 0.88 -0.75 4.35 4.64 2bdwA1 LEU 142 HB2 -0.01 -0.02 -0.14 -0.04 1.64 1.43 2bdwA1 LEU 142 HB3 -0.01 0.00 -0.07 -0.04 1.64 1.52 2bdwA1 LEU 142 HG -0.04 -0.02 -0.38 -0.04 1.64 1.15 2bdwA1 LEU 142 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2bdwA1 LEU 142 HD23 -0.05 0.04 -0.33 -0.04 0.89 0.51 2bdwA1 LEU 143 H -0.00 0.51 0.03 -0.55 8.37 8.37 2bdwA1 LEU 143 HA 0.00 0.30 0.84 -0.75 4.35 4.74 2bdwA1 LEU 143 HB2 0.00 0.09 -0.13 -0.04 1.64 1.57 2bdwA1 LEU 143 HB3 0.00 0.04 -0.06 -0.04 1.64 1.58 2bdwA1 LEU 143 HG 0.01 -0.11 -0.34 -0.04 1.64 1.17 2bdwA1 LEU 143 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 2bdwA1 LEU 143 HD23 0.00 0.02 -0.21 -0.04 0.89 0.66 2bdwA1 ALA 144 H 0.00 0.69 0.15 -0.55 8.40 8.70 2bdwA1 ALA 144 HA 0.01 0.01 0.32 -0.75 4.34 3.93 2bdwA1 ALA 144 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 2bdwA1 SER 145 H 0.00 0.27 -0.11 -0.55 8.46 8.07 2bdwA1 SER 145 HA -0.00 0.04 0.42 -0.75 4.49 4.20 2bdwA1 SER 145 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 2bdwA1 SER 145 HB3 -0.01 0.16 -0.14 -0.04 3.93 3.90 2bdwA1 LYS 146 H -0.00 0.16 0.05 -0.55 8.42 8.07 2bdwA1 LYS 146 HA 0.00 0.22 0.57 -0.75 4.32 4.35 2bdwA1 LYS 146 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.83 2bdwA1 LYS 146 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 2bdwA1 LYS 146 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 2bdwA1 LYS 146 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 2bdwA1 LYS 146 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2bdwA1 LYS 146 HD3 0.00 0.08 -0.02 -0.04 1.68 1.70 2bdwA1 LYS 146 HE2 -0.00 0.14 -0.07 -0.04 2.99 3.02 2bdwA1 LYS 146 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 2bdwA1 ALA 147 H -0.00 -0.07 -0.31 -0.55 8.40 7.46 2bdwA1 ALA 147 HA 0.00 0.05 0.40 -0.75 4.34 4.03 2bdwA1 ALA 147 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 2bdwA1 LYS 148 H 0.01 0.08 0.16 -0.55 8.42 8.12 2bdwA1 LYS 148 HA 0.02 0.08 0.43 -0.75 4.32 4.09 2bdwA1 LYS 148 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 2bdwA1 LYS 148 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 2bdwA1 LYS 148 HG2 0.03 0.04 -0.16 -0.04 1.46 1.32 2bdwA1 LYS 148 HG3 0.03 0.00 0.06 -0.04 1.46 1.52 2bdwA1 LYS 148 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2bdwA1 LYS 148 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2bdwA1 LYS 148 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 2bdwA1 LYS 148 HE3 0.04 0.00 0.01 -0.04 2.99 2.99 2bdwA1 GLY 149 H 0.03 0.14 0.16 -0.55 8.43 8.22 2bdwA1 GLY 149 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2bdwA1 GLY 149 HA3 0.03 0.08 0.47 -0.51 4.01 4.08 2bdwA1 ALA 150 H 0.01 0.35 -0.33 -0.55 8.40 7.89 2bdwA1 ALA 150 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 2bdwA1 ALA 150 HB3 0.00 -0.04 0.03 -0.04 1.41 1.36 2bdwA1 ALA 151 H 0.00 0.03 0.18 -0.55 8.40 8.06 2bdwA1 ALA 151 HA -0.02 0.16 0.59 -0.75 4.34 4.31 2bdwA1 ALA 151 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 2bdwA1 VAL 152 H -0.04 0.12 0.18 -0.55 8.24 7.96 2bdwA1 VAL 152 HA -0.01 0.23 0.70 -0.75 4.13 4.30 2bdwA1 VAL 152 HB -0.02 -0.06 0.13 -0.04 2.12 2.13 2bdwA1 VAL 152 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 2bdwA1 VAL 152 HG23 -0.04 0.00 0.03 -0.04 0.95 0.90 2bdwA1 LYS 153 H 0.00 0.87 0.23 -0.55 8.42 8.97 2bdwA1 LYS 153 HA 0.05 0.23 0.69 -0.75 4.32 4.54 2bdwA1 LYS 153 HB2 0.03 -0.11 -0.21 -0.04 1.87 1.53 2bdwA1 LYS 153 HB3 0.06 -0.02 -0.35 -0.04 1.79 1.44 2bdwA1 LYS 153 HG2 0.02 0.06 -0.42 -0.04 1.46 1.08 2bdwA1 LYS 153 HG3 0.03 -0.07 -0.29 -0.04 1.46 1.08 2bdwA1 LYS 153 HD2 0.05 0.11 -0.23 -0.04 1.69 1.58 2bdwA1 LYS 153 HD3 0.03 -0.07 -0.15 -0.04 1.68 1.45 2bdwA1 LYS 153 HE2 0.05 -0.11 -0.15 -0.04 2.99 2.74 2bdwA1 LYS 153 HE3 0.08 -0.06 -0.50 -0.04 2.99 2.46 2bdwA1 LEU 154 H 0.08 0.63 0.23 -0.55 8.37 8.76 2bdwA1 LEU 154 HA -0.05 0.21 0.83 -0.75 4.35 4.58 2bdwA1 LEU 154 HB2 -0.02 -0.00 0.14 -0.04 1.64 1.72 2bdwA1 LEU 154 HB3 0.14 -0.01 0.26 -0.04 1.64 2.00 2bdwA1 LEU 154 HG -0.18 0.04 -0.23 -0.04 1.64 1.23 2bdwA1 LEU 154 HD13 -0.43 0.01 0.04 -0.04 0.93 0.51 2bdwA1 LEU 154 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 2bdwA1 ALA 155 H -0.06 0.65 0.35 -0.55 8.40 8.79 2bdwA1 ALA 155 HA 0.13 0.14 0.95 -0.75 4.34 4.81 2bdwA1 ALA 155 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 2bdwA1 ASP 156 H -0.00 0.11 0.11 -0.55 8.40 8.07 2bdwA1 ASP 156 HA -0.05 -0.04 0.41 -0.75 4.63 4.20 2bdwA1 ASP 156 HB2 -0.08 0.01 -0.10 -0.04 2.71 2.50 2bdwA1 ASP 156 HB3 -0.09 0.15 0.16 -0.04 2.70 2.89 2bdwA1 PHE 157 H 0.17 0.16 0.04 -0.55 8.34 8.15 2bdwA1 PHE 157 HA -0.34 0.22 0.74 -0.75 4.62 4.48 2bdwA1 PHE 157 HB2 0.00 0.02 0.05 -0.04 3.15 3.17 2bdwA1 PHE 157 HB3 -0.05 0.04 0.13 -0.04 3.06 3.14 2bdwA1 PHE 157 HD2 0.02 -0.06 -0.11 -0.04 7.28 7.08 2bdwA1 PHE 157 HE2 0.15 0.04 -0.13 -0.04 7.38 7.41 2bdwA1 PHE 157 HZ 0.15 -0.00 -0.12 -0.04 7.32 7.30 2bdwA1 GLY 158 H -0.09 0.08 -0.43 -0.55 8.43 7.44 2bdwA1 GLY 158 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 2bdwA1 GLY 158 HA3 -0.05 -0.01 0.24 -0.51 4.01 3.69 2bdwA1 LEU 159 H -0.15 0.06 -0.33 -0.55 8.37 7.40 2bdwA1 LEU 159 HA -0.04 0.21 0.80 -0.75 4.35 4.56 2bdwA1 LEU 159 HB2 -0.11 0.01 -0.07 -0.04 1.64 1.43 2bdwA1 LEU 159 HB3 -0.04 0.03 0.00 -0.04 1.64 1.58 2bdwA1 LEU 159 HG -0.05 -0.10 -0.19 -0.04 1.64 1.26 2bdwA1 LEU 159 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2bdwA1 LEU 159 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.81 2bdwA1 ALA 160 H -0.07 0.12 -0.33 -0.55 8.40 7.57 2bdwA1 ALA 160 HA -0.02 0.26 0.55 -0.75 4.34 4.38 2bdwA1 ALA 160 HB3 0.14 -0.03 0.02 -0.04 1.41 1.50 2bdwA1 ILE 161 H 0.00 0.42 0.32 -0.55 8.25 8.44 2bdwA1 ILE 161 HA -0.03 0.17 0.76 -0.75 4.18 4.33 2bdwA1 ILE 161 HB -0.14 -0.03 -0.05 -0.04 1.89 1.62 2bdwA1 ILE 161 HG12 -0.08 0.11 0.01 -0.04 1.49 1.48 2bdwA1 ILE 161 HG13 -0.19 -0.17 -0.03 -0.04 1.21 0.79 2bdwA1 ILE 161 HG23 -0.06 0.05 -0.23 -0.04 0.93 0.65 2bdwA1 ILE 161 HD13 -0.40 0.01 -0.07 -0.04 0.88 0.38 2bdwA1 GLU 162 H -0.05 0.19 0.06 -0.55 8.60 8.26 2bdwA1 GLU 162 HA -0.03 0.22 0.69 -0.75 4.29 4.42 2bdwA1 GLU 162 HB2 -0.04 -0.02 0.20 -0.04 2.09 2.19 2bdwA1 GLU 162 HB3 -0.03 0.04 0.11 -0.04 1.99 2.07 2bdwA1 GLU 162 HG2 -0.02 0.10 -0.05 -0.04 2.34 2.32 2bdwA1 GLU 162 HG3 -0.02 -0.09 -0.11 -0.04 2.34 2.09 2bdwA1 VAL 163 H -0.09 0.29 0.17 -0.55 8.24 8.05 2bdwA1 VAL 163 HA -0.15 0.04 0.41 -0.75 4.13 3.68 2bdwA1 VAL 163 HB -0.11 -0.00 0.08 -0.04 2.12 2.05 2bdwA1 VAL 163 HG13 -0.08 -0.00 -0.01 -0.04 0.97 0.84 2bdwA1 VAL 163 HG23 -0.39 0.00 -0.03 -0.04 0.95 0.49 2bdwA1 ASN 164 H -0.04 0.54 0.06 -0.55 8.53 8.55 2bdwA1 ASN 164 HA -0.02 0.02 0.37 -0.75 4.76 4.38 2bdwA1 ASN 164 HB2 -0.02 0.13 -0.11 -0.04 2.88 2.84 2bdwA1 ASN 164 HB3 -0.02 -0.12 0.22 -0.04 2.79 2.84 2bdwA1 ASN 164 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.94 2bdwA1 ASN 164 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.60 2bdwA1 ASP 166 H -0.01 0.09 0.20 -0.55 8.40 8.14 2bdwA1 ASP 166 HA -0.01 0.18 0.81 -0.75 4.63 4.86 2bdwA1 ASP 166 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 2bdwA1 ASP 166 HB3 -0.00 -0.01 0.19 -0.04 2.70 2.84 2bdwA1 SER 167 H -0.01 0.61 -0.06 -0.55 8.46 8.46 2bdwA1 SER 167 HA 0.00 0.03 0.53 -0.75 4.49 4.30 2bdwA1 SER 167 HB2 0.02 -0.08 0.06 -0.04 3.95 3.91 2bdwA1 SER 167 HB3 0.01 -0.02 0.11 -0.04 3.93 3.98 2bdwA1 GLU 168 H -0.00 0.15 0.12 -0.55 8.60 8.31 2bdwA1 GLU 168 HA -0.00 0.19 0.91 -0.75 4.29 4.64 2bdwA1 GLU 168 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.18 2bdwA1 GLU 168 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.92 2bdwA1 GLU 168 HG2 0.01 0.04 -0.12 -0.04 2.34 2.22 2bdwA1 GLU 168 HG3 0.00 0.09 -0.28 -0.04 2.34 2.11 2bdwA1 ALA 169 H -0.13 0.40 0.18 -0.55 8.40 8.31 2bdwA1 ALA 169 HA -0.11 0.09 0.42 -0.75 4.34 3.99 2bdwA1 ALA 169 HB3 -0.22 0.05 -0.06 -0.04 1.41 1.14 2bdwA1 TRP 170 H -0.04 0.21 0.09 -0.55 7.97 7.69 2bdwA1 TRP 170 HA -0.47 0.11 0.75 -0.75 4.62 4.26 2bdwA1 TRP 170 HB2 -0.14 0.12 -0.35 -0.04 3.23 2.82 2bdwA1 TRP 170 HB3 -0.19 -0.03 0.11 -0.04 3.23 3.07 2bdwA1 TRP 170 HD1 0.14 0.36 -0.02 -0.04 7.22 7.65 2bdwA1 TRP 170 HE1 -0.28 0.34 0.12 -0.04 10.20 10.33 2bdwA1 TRP 170 HE3 -0.17 0.02 -0.01 -0.04 7.59 7.39 2bdwA1 TRP 170 HZ2 -2.67 0.07 -0.14 -0.04 7.44 4.66 2bdwA1 TRP 170 HZ3 -0.15 0.01 -0.01 -0.04 7.13 6.95 2bdwA1 TRP 170 HH2 -0.47 -0.01 0.01 -0.04 7.19 6.68 2bdwA1 HIS 171 H -1.38 0.20 0.11 -0.55 8.41 6.79 2bdwA1 HIS 171 HA -0.40 0.15 0.58 -0.75 4.63 4.21 2bdwA1 HIS 171 HB2 -0.43 0.03 0.04 -0.04 3.26 2.87 2bdwA1 HIS 171 HB3 -0.27 0.01 0.11 -0.04 3.20 3.00 2bdwA1 HIS 171 HD2 -1.24 0.02 0.07 -0.04 6.97 5.76 2bdwA1 HIS 171 HE1 -0.15 -0.02 -0.15 -0.04 7.75 7.38 2bdwA1 GLY 172 H -2.46 0.04 -0.44 -0.55 8.43 5.02 2bdwA1 GLY 172 HA2 -2.34 0.01 0.27 -0.51 4.01 1.44 2bdwA1 GLY 172 HA3 -0.65 0.19 0.62 -0.51 4.01 3.66 2bdwA1 PHE 173 H -0.09 0.14 0.08 -0.55 8.34 7.92 2bdwA1 PHE 173 HA -0.03 0.19 0.72 -0.75 4.62 4.75 2bdwA1 PHE 173 HB2 0.11 -0.04 0.22 -0.04 3.15 3.40 2bdwA1 PHE 173 HB3 0.06 0.02 -0.01 -0.04 3.06 3.09 2bdwA1 PHE 173 HD2 0.22 -0.02 -0.05 -0.04 7.28 7.40 2bdwA1 PHE 173 HE2 0.10 0.03 -0.00 -0.04 7.38 7.46 2bdwA1 PHE 173 HZ -0.04 0.05 -0.02 -0.04 7.32 7.28 2bdwA1 ALA 174 H -0.01 0.39 0.17 -0.55 8.40 8.40 2bdwA1 ALA 174 HA 0.05 0.14 0.67 -0.75 4.34 4.46 2bdwA1 ALA 174 HB3 -0.00 0.00 -0.07 -0.04 1.41 1.30 2bdwA1 GLY 175 H 0.03 0.07 0.07 -0.55 8.43 8.06 2bdwA1 GLY 175 HA2 0.03 0.00 0.35 -0.51 4.01 3.89 2bdwA1 GLY 175 HA3 0.04 0.24 0.78 -0.51 4.01 4.56 2bdwA1 THR 176 H 0.09 0.13 0.07 -0.55 8.28 8.03 2bdwA1 THR 176 HA 0.10 0.18 0.63 -0.75 4.39 4.55 2bdwA1 THR 176 HB 0.30 0.00 0.06 -0.04 4.32 4.64 2bdwA1 THR 176 HG23 0.21 -0.06 -0.02 -0.04 1.22 1.31 2bdwA1 PRO 177 HA 0.26 0.11 0.34 -0.51 4.44 4.65 2bdwA1 PRO 177 HB2 0.09 -0.02 0.06 -0.04 2.28 2.37 2bdwA1 PRO 177 HB3 0.11 0.04 0.03 -0.04 2.02 2.16 2bdwA1 PRO 177 HG2 0.07 0.03 0.08 -0.04 2.03 2.16 2bdwA1 PRO 177 HG3 0.16 0.08 0.06 -0.04 2.03 2.29 2bdwA1 PRO 177 HD2 0.10 0.05 0.23 -0.04 3.68 4.01 2bdwA1 PRO 177 HD3 0.10 0.32 0.20 -0.04 3.65 4.23 2bdwA1 GLY 178 H 0.11 0.08 -0.15 -0.55 8.43 7.93 2bdwA1 GLY 178 HA2 0.06 0.16 0.51 -0.51 4.01 4.24 2bdwA1 GLY 178 HA3 -0.16 0.01 0.30 -0.51 4.01 3.64 2bdwA1 TYR 179 H 0.22 0.23 -0.37 -0.55 8.29 7.82 2bdwA1 TYR 179 HA 0.26 0.20 0.81 -0.75 4.56 5.08 2bdwA1 TYR 179 HB2 0.10 0.00 0.01 -0.04 3.06 3.13 2bdwA1 TYR 179 HB3 0.13 -0.03 0.12 -0.04 2.98 3.17 2bdwA1 TYR 179 HD2 0.09 -0.02 -0.05 -0.04 7.15 7.13 2bdwA1 TYR 179 HE2 0.08 -0.02 -0.09 -0.04 6.85 6.78 2bdwA1 LEU 180 H 0.15 0.12 -0.19 -0.55 8.37 7.90 2bdwA1 LEU 180 HA 0.01 0.00 0.40 -0.75 4.35 4.00 2bdwA1 LEU 180 HB2 -0.06 0.05 -0.03 -0.04 1.64 1.56 2bdwA1 LEU 180 HB3 -0.15 -0.02 -0.04 -0.04 1.64 1.39 2bdwA1 LEU 180 HG 0.09 0.22 -0.35 -0.04 1.64 1.56 2bdwA1 LEU 180 HD13 -0.06 -0.00 -0.20 -0.04 0.93 0.62 2bdwA1 LEU 180 HD23 0.01 -0.03 -0.23 -0.04 0.89 0.60 2bdwA1 SER 181 H -0.26 0.03 0.18 -0.55 8.46 7.87 2bdwA1 SER 181 HA -1.68 0.30 0.65 -0.75 4.49 3.02 2bdwA1 SER 181 HB2 -0.54 0.09 0.13 -0.04 3.95 3.59 2bdwA1 SER 181 HB3 -0.26 0.08 0.16 -0.04 3.93 3.87 2bdwA1 PRO 182 HA -0.36 0.06 0.33 -0.51 4.44 3.97 2bdwA1 PRO 182 HB2 -0.30 0.08 0.11 -0.04 2.28 2.13 2bdwA1 PRO 182 HB3 -0.26 0.10 0.10 -0.04 2.02 1.92 2bdwA1 PRO 182 HG2 -0.68 0.06 0.05 -0.04 2.03 1.42 2bdwA1 PRO 182 HG3 -0.80 0.23 -0.10 -0.04 2.03 1.32 2bdwA1 PRO 182 HD2 -1.12 0.12 0.19 -0.04 3.68 2.83 2bdwA1 PRO 182 HD3 -3.12 0.18 0.16 -0.04 3.65 0.82 2bdwA1 GLU 183 H -0.25 0.18 -0.11 -0.55 8.60 7.87 2bdwA1 GLU 183 HA -0.05 0.08 0.35 -0.75 4.29 3.92 2bdwA1 GLU 183 HB2 0.08 0.15 -0.06 -0.04 2.09 2.22 2bdwA1 GLU 183 HB3 -0.02 0.06 0.11 -0.04 1.99 2.09 2bdwA1 GLU 183 HG2 -0.06 -0.07 -0.06 -0.04 2.34 2.11 2bdwA1 GLU 183 HG3 0.11 0.01 0.02 -0.04 2.34 2.44 2bdwA1 VAL 184 H -0.19 0.10 -0.32 -0.55 8.24 7.27 2bdwA1 VAL 184 HA 0.19 0.11 0.41 -0.75 4.13 4.09 2bdwA1 VAL 184 HB -0.20 0.06 0.12 -0.04 2.12 2.05 2bdwA1 VAL 184 HG13 0.04 0.05 -0.11 -0.04 0.97 0.91 2bdwA1 VAL 184 HG23 -1.00 -0.01 0.06 -0.04 0.95 -0.04 2bdwA1 LEU 185 H -0.11 0.39 -0.15 -0.55 8.37 7.95 2bdwA1 LEU 185 HA 0.20 0.03 0.39 -0.75 4.35 4.21 2bdwA1 LEU 185 HB2 -0.17 0.11 0.07 -0.04 1.64 1.62 2bdwA1 LEU 185 HB3 -0.17 -0.04 0.01 -0.04 1.64 1.40 2bdwA1 LEU 185 HG -0.27 0.06 -0.08 -0.04 1.64 1.32 2bdwA1 LEU 185 HD13 -0.26 -0.01 -0.12 -0.04 0.93 0.50 2bdwA1 LEU 185 HD23 -0.83 -0.02 -0.06 -0.04 0.89 -0.06 2bdwA1 LYS 186 H -0.04 0.38 -0.30 -0.55 8.42 7.90 2bdwA1 LYS 186 HA -0.06 0.08 0.55 -0.75 4.32 4.14 2bdwA1 LYS 186 HB2 -0.06 -0.01 0.04 -0.04 1.87 1.80 2bdwA1 LYS 186 HB3 -0.07 -0.05 0.07 -0.04 1.79 1.70 2bdwA1 LYS 186 HG2 -0.06 -0.04 -0.02 -0.04 1.46 1.30 2bdwA1 LYS 186 HG3 -0.09 0.19 0.01 -0.04 1.46 1.53 2bdwA1 LYS 186 HD2 -0.06 -0.05 -0.13 -0.04 1.69 1.41 2bdwA1 LYS 186 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 2bdwA1 LYS 186 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 2bdwA1 LYS 186 HE3 -0.10 -0.00 -0.05 -0.04 2.99 2.80 2bdwA1 LYS 187 H -0.08 0.30 -0.56 -0.55 8.42 7.53 2bdwA1 LYS 187 HA -1.44 0.03 0.28 -0.75 4.32 2.43 2bdwA1 LYS 187 HB2 -0.44 0.23 0.01 -0.04 1.87 1.63 2bdwA1 LYS 187 HB3 -0.98 -0.10 0.22 -0.04 1.79 0.88 2bdwA1 LYS 187 HG2 -1.51 -0.01 -0.02 -0.04 1.46 -0.12 2bdwA1 LYS 187 HG3 -0.32 0.08 -0.24 -0.04 1.46 0.94 2bdwA1 LYS 187 HD2 -0.33 0.00 -0.04 -0.04 1.69 1.28 2bdwA1 LYS 187 HD3 -0.81 -0.05 0.01 -0.04 1.68 0.79 2bdwA1 LYS 187 HE2 -0.45 -0.03 -0.02 -0.04 2.99 2.46 2bdwA1 LYS 187 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 2bdwA1 ASP 188 H -0.01 0.39 -0.11 -0.55 8.40 8.12 2bdwA1 ASP 188 HA -0.05 0.11 0.61 -0.75 4.63 4.55 2bdwA1 ASP 188 HB2 0.04 -0.05 0.06 -0.04 2.71 2.72 2bdwA1 ASP 188 HB3 0.03 0.05 0.07 -0.04 2.70 2.80 2bdwA1 PRO 189 HA 0.02 0.04 -0.09 -0.51 4.44 3.90 2bdwA1 PRO 189 HB2 -0.01 0.02 -0.12 -0.04 2.28 2.14 2bdwA1 PRO 189 HB3 -0.03 -0.04 -0.15 -0.04 2.02 1.76 2bdwA1 PRO 189 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2bdwA1 PRO 189 HG3 -0.00 0.05 -0.01 -0.04 2.03 2.03 2bdwA1 PRO 189 HD2 0.01 0.08 0.19 -0.04 3.68 3.91 2bdwA1 PRO 189 HD3 -0.00 0.15 0.09 -0.04 3.65 3.84 2bdwA1 TYR 190 H -0.21 0.58 0.33 -0.55 8.29 8.44 2bdwA1 TYR 190 HA 0.04 0.11 0.72 -0.75 4.56 4.67 2bdwA1 TYR 190 HB2 0.03 -0.12 0.09 -0.04 3.06 3.02 2bdwA1 TYR 190 HB3 0.06 0.10 -0.35 -0.04 2.98 2.74 2bdwA1 TYR 190 HD2 0.10 0.16 -0.18 -0.04 7.15 7.18 2bdwA1 TYR 190 HE2 -0.51 0.03 -0.02 -0.04 6.85 6.31 2bdwA1 SER 191 H 0.21 0.09 0.11 -0.55 8.46 8.32 2bdwA1 SER 191 HA 0.07 0.20 0.65 -0.75 4.49 4.65 2bdwA1 SER 191 HB2 0.04 0.18 -0.22 -0.04 3.95 3.91 2bdwA1 SER 191 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 2bdwA1 LYS 192 H -0.08 0.27 0.14 -0.55 8.42 8.19 2bdwA1 LYS 192 HA -0.24 -0.02 0.42 -0.75 4.32 3.73 2bdwA1 LYS 192 HB2 -0.26 0.08 0.12 -0.04 1.87 1.76 2bdwA1 LYS 192 HB3 -1.33 -0.05 0.08 -0.04 1.79 0.46 2bdwA1 LYS 192 HG2 -0.42 0.04 -0.04 -0.04 1.46 1.01 2bdwA1 LYS 192 HG3 -0.18 -0.01 0.08 -0.04 1.46 1.32 2bdwA1 LYS 192 HD2 -0.11 0.01 0.04 -0.04 1.69 1.59 2bdwA1 LYS 192 HD3 -0.13 -0.06 0.05 -0.04 1.68 1.50 2bdwA1 LYS 192 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 2bdwA1 LYS 192 HE3 -0.06 0.13 0.02 -0.04 2.99 3.05 2bdwA1 PRO 193 HA 0.12 0.05 0.46 -0.51 4.44 4.56 2bdwA1 PRO 193 HB2 0.09 -0.02 0.03 -0.04 2.28 2.35 2bdwA1 PRO 193 HB3 0.11 0.18 0.15 -0.04 2.02 2.42 2bdwA1 PRO 193 HG2 0.06 0.09 0.00 -0.04 2.03 2.14 2bdwA1 PRO 193 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 2bdwA1 PRO 193 HD2 0.05 -0.05 -0.21 -0.04 3.68 3.43 2bdwA1 PRO 193 HD3 -0.03 0.09 0.07 -0.04 3.65 3.73 2bdwA1 VAL 194 H 0.10 0.52 -0.25 -0.55 8.24 8.06 2bdwA1 VAL 194 HA 0.10 0.08 0.51 -0.75 4.13 4.07 2bdwA1 VAL 194 HB -0.06 -0.00 0.12 -0.04 2.12 2.14 2bdwA1 VAL 194 HG13 -0.14 0.01 0.08 -0.04 0.97 0.88 2bdwA1 VAL 194 HG23 0.08 0.06 -0.03 -0.04 0.95 1.02 2bdwA1 ASP 195 H 0.17 0.48 -0.05 -0.55 8.40 8.45 2bdwA1 ASP 195 HA 0.14 0.01 0.50 -0.75 4.63 4.53 2bdwA1 ASP 195 HB2 0.42 0.23 0.20 -0.04 2.71 3.51 2bdwA1 ASP 195 HB3 0.14 -0.00 0.05 -0.04 2.70 2.86 2bdwA1 ILE 196 H 0.21 0.25 -0.20 -0.55 8.25 7.96 2bdwA1 ILE 196 HA 0.12 -0.01 0.44 -0.75 4.18 3.98 2bdwA1 ILE 196 HB 0.18 0.21 0.17 -0.04 1.89 2.40 2bdwA1 ILE 196 HG12 0.24 -0.03 0.06 -0.04 1.49 1.72 2bdwA1 ILE 196 HG13 0.16 0.17 0.08 -0.04 1.21 1.57 2bdwA1 ILE 196 HG23 0.10 0.08 -0.06 -0.04 0.93 1.01 2bdwA1 ILE 196 HD13 0.15 -0.05 -0.11 -0.04 0.88 0.83 2bdwA1 TRP 197 H 0.33 0.37 -0.10 -0.55 7.97 8.02 2bdwA1 TRP 197 HA 0.06 0.21 0.39 -0.75 4.62 4.53 2bdwA1 TRP 197 HB2 0.04 0.05 0.16 -0.04 3.23 3.45 2bdwA1 TRP 197 HB3 0.04 0.06 0.19 -0.04 3.23 3.48 2bdwA1 TRP 197 HD1 0.06 0.16 -0.45 -0.04 7.22 6.96 2bdwA1 TRP 197 HE1 -0.06 0.06 -0.17 -0.04 10.20 9.99 2bdwA1 TRP 197 HE3 0.04 0.15 -0.00 -0.04 7.59 7.74 2bdwA1 TRP 197 HZ2 -0.62 -0.02 -0.04 -0.04 7.44 6.72 2bdwA1 TRP 197 HZ3 0.06 -0.05 -0.83 -0.04 7.13 6.27 2bdwA1 TRP 197 HH2 0.06 0.03 -0.06 -0.04 7.19 7.18 2bdwA1 ALA 198 H 0.31 0.43 -0.13 -0.55 8.40 8.47 2bdwA1 ALA 198 HA 0.33 0.09 0.41 -0.75 4.34 4.42 2bdwA1 ALA 198 HB3 0.17 0.04 0.11 -0.04 1.41 1.69 2bdwA1 CYS 199 H 0.10 0.45 -0.36 -0.55 8.50 8.14 2bdwA1 CYS 199 HA 0.05 -0.06 0.38 -0.75 4.58 4.20 2bdwA1 CYS 199 HB2 0.06 0.20 0.20 -0.04 2.97 3.39 2bdwA1 CYS 199 HB3 0.05 -0.06 -0.05 -0.04 2.97 2.87 2bdwA1 GLY 200 H -0.05 0.57 -0.30 -0.55 8.43 8.10 2bdwA1 GLY 200 HA2 -0.06 -0.04 0.42 -0.51 4.01 3.82 2bdwA1 GLY 200 HA3 -0.23 0.12 0.26 -0.51 4.01 3.66 2bdwA1 VAL 201 H -0.10 0.49 -0.14 -0.55 8.24 7.93 2bdwA1 VAL 201 HA -0.18 0.02 0.46 -0.75 4.13 3.68 2bdwA1 VAL 201 HB 0.24 0.10 0.17 -0.04 2.12 2.58 2bdwA1 VAL 201 HG13 -0.15 -0.02 -0.06 -0.04 0.97 0.71 2bdwA1 VAL 201 HG23 -0.00 0.08 0.04 -0.04 0.95 1.03 2bdwA1 ILE 202 H 0.14 0.63 -0.14 -0.55 8.25 8.32 2bdwA1 ILE 202 HA 0.26 -0.02 0.37 -0.75 4.18 4.04 2bdwA1 ILE 202 HB 0.10 0.14 0.11 -0.04 1.89 2.20 2bdwA1 ILE 202 HG12 0.10 -0.11 -0.09 -0.04 1.49 1.36 2bdwA1 ILE 202 HG13 0.19 0.19 -0.03 -0.04 1.21 1.51 2bdwA1 ILE 202 HG23 0.20 -0.03 -0.18 -0.04 0.93 0.88 2bdwA1 ILE 202 HD13 -0.08 -0.03 -0.26 -0.04 0.88 0.47 2bdwA1 LEU 203 H 0.08 0.63 -0.19 -0.55 8.37 8.34 2bdwA1 LEU 203 HA 0.12 -0.03 0.34 -0.75 4.35 4.02 2bdwA1 LEU 203 HB2 0.09 0.03 0.07 -0.04 1.64 1.78 2bdwA1 LEU 203 HB3 0.04 0.13 0.12 -0.04 1.64 1.89 2bdwA1 LEU 203 HG -0.02 -0.00 -0.23 -0.04 1.64 1.35 2bdwA1 LEU 203 HD13 0.19 -0.03 -0.04 -0.04 0.93 1.01 2bdwA1 LEU 203 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 2bdwA1 TYR 204 H 0.14 0.57 -0.23 -0.55 8.29 8.21 2bdwA1 TYR 204 HA 0.23 -0.03 0.40 -0.75 4.56 4.40 2bdwA1 TYR 204 HB2 -0.12 0.10 0.16 -0.04 3.06 3.15 2bdwA1 TYR 204 HB3 -0.10 0.13 0.20 -0.04 2.98 3.18 2bdwA1 TYR 204 HD2 -0.13 0.08 -0.15 -0.04 7.15 6.91 2bdwA1 TYR 204 HE2 -0.27 0.06 -0.16 -0.04 6.85 6.44 2bdwA1 ILE 205 H 0.12 0.52 -0.17 -0.55 8.25 8.17 2bdwA1 ILE 205 HA -0.16 0.08 0.35 -0.75 4.18 3.69 2bdwA1 ILE 205 HB 0.05 0.11 0.07 -0.04 1.89 2.09 2bdwA1 ILE 205 HG12 -0.27 -0.09 -0.45 -0.04 1.49 0.64 2bdwA1 ILE 205 HG13 -0.00 0.19 0.03 -0.04 1.21 1.38 2bdwA1 ILE 205 HG23 -0.61 -0.04 -0.26 -0.04 0.93 -0.01 2bdwA1 ILE 205 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.77 2bdwA1 LEU 206 H -0.00 0.61 -0.17 -0.55 8.37 8.26 2bdwA1 LEU 206 HA -0.21 -0.02 0.34 -0.75 4.35 3.71 2bdwA1 LEU 206 HB2 0.08 0.14 0.12 -0.04 1.64 1.94 2bdwA1 LEU 206 HB3 0.13 -0.10 0.02 -0.04 1.64 1.65 2bdwA1 LEU 206 HG 0.16 0.12 -0.03 -0.04 1.64 1.85 2bdwA1 LEU 206 HD13 0.17 -0.02 -0.09 -0.04 0.93 0.95 2bdwA1 LEU 206 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 2bdwA1 LEU 207 H -0.14 0.41 -0.46 -0.55 8.37 7.64 2bdwA1 LEU 207 HA -0.15 0.07 0.74 -0.75 4.35 4.26 2bdwA1 LEU 207 HB2 -0.44 0.15 0.11 -0.04 1.64 1.42 2bdwA1 LEU 207 HB3 -0.56 -0.10 0.01 -0.04 1.64 0.95 2bdwA1 LEU 207 HG -0.02 0.22 -0.03 -0.04 1.64 1.77 2bdwA1 LEU 207 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.67 2bdwA1 LEU 207 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 2bdwA1 VAL 208 H -0.46 0.37 0.08 -0.55 8.24 7.68 2bdwA1 VAL 208 HA -0.42 0.17 1.04 -0.75 4.13 4.16 2bdwA1 VAL 208 HB -0.51 -0.06 0.04 -0.04 2.12 1.55 2bdwA1 VAL 208 HG13 -1.73 -0.02 -0.23 -0.04 0.97 -1.05 2bdwA1 VAL 208 HG23 -0.88 0.03 -0.04 -0.04 0.95 0.02 2bdwA1 GLY 209 H -0.32 0.63 0.18 -0.55 8.43 8.38 2bdwA1 GLY 209 HA2 -0.29 0.03 0.31 -0.51 4.01 3.56 2bdwA1 GLY 209 HA3 -0.11 0.09 0.53 -0.51 4.01 4.00 2bdwA1 TYR 210 H -0.41 0.21 -0.12 -0.55 8.29 7.42 2bdwA1 TYR 210 HA -0.28 0.12 0.58 -0.75 4.56 4.22 2bdwA1 TYR 210 HB2 0.10 0.04 0.03 -0.04 3.06 3.19 2bdwA1 TYR 210 HB3 0.10 0.04 -0.14 -0.04 2.98 2.94 2bdwA1 TYR 210 HD2 0.23 0.18 -0.32 -0.04 7.15 7.21 2bdwA1 TYR 210 HE2 0.31 -0.00 -0.10 -0.04 6.85 7.02 2bdwA1 PRO 211 HA -0.10 0.16 0.54 -0.51 4.44 4.53 2bdwA1 PRO 211 HB2 -0.10 0.11 -0.07 -0.04 2.28 2.18 2bdwA1 PRO 211 HB3 -0.12 -0.01 0.04 -0.04 2.02 1.89 2bdwA1 PRO 211 HG2 -0.39 0.02 -0.08 -0.04 2.03 1.54 2bdwA1 PRO 211 HG3 -0.41 -0.00 0.02 -0.04 2.03 1.60 2bdwA1 PRO 211 HD2 -0.57 0.09 0.14 -0.04 3.68 3.30 2bdwA1 PRO 211 HD3 -0.26 0.11 0.11 -0.04 3.65 3.56 2bdwA1 PRO 212 HA -0.77 0.10 0.49 -0.51 4.44 3.75 2bdwA1 PRO 212 HB2 -1.58 0.05 -0.03 -0.04 2.28 0.68 2bdwA1 PRO 212 HB3 -2.17 0.02 0.09 -0.04 2.02 -0.09 2bdwA1 PRO 212 HG2 -0.81 0.07 0.08 -0.04 2.03 1.33 2bdwA1 PRO 212 HG3 -0.71 0.04 0.10 -0.04 2.03 1.41 2bdwA1 PRO 212 HD2 -0.28 0.10 0.23 -0.04 3.68 3.68 2bdwA1 PRO 212 HD3 -0.39 0.16 0.24 -0.04 3.65 3.62 2bdwA1 PHE 213 H -0.20 0.17 -0.09 -0.55 8.34 7.66 2bdwA1 PHE 213 HA 0.10 0.18 0.79 -0.75 4.62 4.93 2bdwA1 PHE 213 HB2 0.04 0.05 0.14 -0.04 3.15 3.33 2bdwA1 PHE 213 HB3 0.11 -0.01 -0.03 -0.04 3.06 3.09 2bdwA1 PHE 213 HD2 0.07 0.08 -0.12 -0.04 7.28 7.28 2bdwA1 PHE 213 HE2 -0.05 -0.02 -0.33 -0.04 7.38 6.94 2bdwA1 PHE 213 HZ -0.01 0.04 -0.16 -0.04 7.32 7.16 2bdwA1 TRP 214 H 0.33 0.29 0.01 -0.55 7.97 8.05 2bdwA1 TRP 214 HA 0.08 0.06 0.73 -0.75 4.62 4.73 2bdwA1 TRP 214 HB2 0.09 0.09 -0.47 -0.04 3.23 2.90 2bdwA1 TRP 214 HB3 0.07 0.03 -0.03 -0.04 3.23 3.26 2bdwA1 TRP 214 HD1 0.05 -0.07 -0.12 -0.04 7.22 7.04 2bdwA1 TRP 214 HE1 0.06 -0.03 -0.08 -0.04 10.20 10.10 2bdwA1 TRP 214 HE3 0.10 0.13 -0.07 -0.04 7.59 7.71 2bdwA1 TRP 214 HZ2 0.07 -0.02 -0.03 -0.04 7.44 7.42 2bdwA1 TRP 214 HZ3 -0.03 0.01 -0.04 -0.04 7.13 7.04 2bdwA1 TRP 214 HH2 0.07 0.00 -0.02 -0.04 7.19 7.19 2bdwA1 ASP 215 H 0.35 0.29 0.03 -0.55 8.40 8.51 2bdwA1 ASP 215 HA -0.02 0.08 0.49 -0.75 4.63 4.43 2bdwA1 ASP 215 HB2 0.08 0.18 -0.35 -0.04 2.71 2.58 2bdwA1 ASP 215 HB3 0.05 -0.01 -0.12 -0.04 2.70 2.57 2bdwA1 GLU 216 H -0.01 0.19 0.10 -0.55 8.60 8.33 2bdwA1 GLU 216 HA 0.07 0.12 0.41 -0.75 4.29 4.13 2bdwA1 GLU 216 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2bdwA1 GLU 216 HB3 0.02 0.04 0.08 -0.04 1.99 2.08 2bdwA1 GLU 216 HG2 -0.05 -0.02 0.07 -0.04 2.34 2.31 2bdwA1 GLU 216 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2bdwA1 ASP 217 H -0.00 0.06 -0.26 -0.55 8.40 7.64 2bdwA1 ASP 217 HA -0.01 0.15 0.66 -0.75 4.63 4.68 2bdwA1 ASP 217 HB2 0.00 0.09 0.07 -0.04 2.71 2.83 2bdwA1 ASP 217 HB3 0.01 -0.03 0.15 -0.04 2.70 2.78 2bdwA1 GLN 218 H -0.10 0.28 0.17 -0.55 8.47 8.27 2bdwA1 GLN 218 HA -0.30 0.12 0.29 -0.75 4.36 3.72 2bdwA1 GLN 218 HB2 -0.21 0.08 0.14 -0.04 2.15 2.12 2bdwA1 GLN 218 HB3 -0.34 -0.02 0.07 -0.04 2.02 1.69 2bdwA1 GLN 218 HG2 -0.39 0.04 -0.04 -0.04 2.40 1.96 2bdwA1 GLN 218 HG3 -1.09 -0.03 0.01 -0.04 2.39 1.24 2bdwA1 GLN 218 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 2bdwA1 GLN 218 HE22 -0.07 0.03 -0.00 -0.04 7.69 7.60 2bdwA1 HIS 219 H -0.08 0.08 -0.21 -0.55 8.41 7.65 2bdwA1 HIS 219 HA -0.04 0.14 0.46 -0.75 4.63 4.43 2bdwA1 HIS 219 HB2 -0.03 -0.06 0.04 -0.04 3.26 3.17 2bdwA1 HIS 219 HB3 -0.01 0.07 -0.05 -0.04 3.20 3.17 2bdwA1 HIS 219 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.89 2bdwA1 HIS 219 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 2bdwA1 ARG 220 H 0.03 0.09 -0.25 -0.55 8.46 7.78 2bdwA1 ARG 220 HA 0.05 0.08 0.41 -0.75 4.34 4.13 2bdwA1 ARG 220 HB2 0.02 0.04 0.12 -0.04 1.90 2.03 2bdwA1 ARG 220 HB3 0.03 0.05 -0.04 -0.04 1.80 1.79 2bdwA1 ARG 220 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 2bdwA1 ARG 220 HG3 0.03 -0.06 0.01 -0.04 1.67 1.60 2bdwA1 ARG 220 HD2 0.01 0.05 0.01 -0.04 3.22 3.24 2bdwA1 ARG 220 HD3 0.00 0.03 0.00 -0.04 3.22 3.22 2bdwA1 LEU 221 H -0.06 0.47 -0.21 -0.55 8.37 8.03 2bdwA1 LEU 221 HA 0.08 0.02 0.28 -0.75 4.35 3.98 2bdwA1 LEU 221 HB2 -0.01 0.03 -0.03 -0.04 1.64 1.60 2bdwA1 LEU 221 HB3 -0.27 0.10 0.09 -0.04 1.64 1.53 2bdwA1 LEU 221 HG 0.10 0.07 -0.37 -0.04 1.64 1.40 2bdwA1 LEU 221 HD13 0.18 -0.03 -0.20 -0.04 0.93 0.85 2bdwA1 LEU 221 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.59 2bdwA1 TYR 222 H -0.13 0.51 -0.15 -0.55 8.29 7.96 2bdwA1 TYR 222 HA -0.06 0.06 0.38 -0.75 4.56 4.19 2bdwA1 TYR 222 HB2 -0.02 0.06 0.11 -0.04 3.06 3.18 2bdwA1 TYR 222 HB3 -0.04 -0.00 0.00 -0.04 2.98 2.90 2bdwA1 TYR 222 HD2 -0.09 -0.01 -0.09 -0.04 7.15 6.93 2bdwA1 TYR 222 HE2 -0.11 0.04 -0.00 -0.04 6.85 6.74 2bdwA1 ALA 223 H 0.10 0.40 -0.30 -0.55 8.40 8.06 2bdwA1 ALA 223 HA 0.05 0.04 0.43 -0.75 4.34 4.11 2bdwA1 ALA 223 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 2bdwA1 GLN 224 H 0.08 0.52 -0.22 -0.55 8.47 8.31 2bdwA1 GLN 224 HA 0.11 -0.01 0.39 -0.75 4.36 4.09 2bdwA1 GLN 224 HB2 0.12 0.14 0.18 -0.04 2.15 2.55 2bdwA1 GLN 224 HB3 0.17 0.12 0.15 -0.04 2.02 2.41 2bdwA1 GLN 224 HG2 0.44 0.13 0.00 -0.04 2.40 2.93 2bdwA1 GLN 224 HG3 0.18 -0.04 0.09 -0.04 2.39 2.58 2bdwA1 GLN 224 HE21 0.11 0.02 -0.10 -0.04 6.97 6.96 2bdwA1 GLN 224 HE22 0.10 -0.01 -0.05 -0.04 7.69 7.69 2bdwA1 ILE 225 H -0.02 0.53 -0.12 -0.55 8.25 8.09 2bdwA1 ILE 225 HA -0.73 0.03 0.36 -0.75 4.18 3.09 2bdwA1 ILE 225 HB -0.11 0.02 0.07 -0.04 1.89 1.82 2bdwA1 ILE 225 HG12 -0.64 -0.01 -0.05 -0.04 1.49 0.74 2bdwA1 ILE 225 HG13 -0.12 0.07 0.01 -0.04 1.21 1.12 2bdwA1 ILE 225 HG23 -0.40 0.01 -0.29 -0.04 0.93 0.21 2bdwA1 ILE 225 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.83 2bdwA1 LYS 226 H -0.07 0.64 -0.13 -0.55 8.42 8.31 2bdwA1 LYS 226 HA -0.17 -0.05 0.35 -0.75 4.32 3.69 2bdwA1 LYS 226 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 2bdwA1 LYS 226 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.67 2bdwA1 LYS 226 HG2 -0.13 -0.06 0.04 -0.04 1.46 1.27 2bdwA1 LYS 226 HG3 -0.08 0.18 0.06 -0.04 1.46 1.58 2bdwA1 LYS 226 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 2bdwA1 LYS 226 HD3 -0.05 -0.00 -0.23 -0.04 1.68 1.35 2bdwA1 LYS 226 HE2 0.04 -0.03 -0.25 -0.04 2.99 2.71 2bdwA1 LYS 226 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.87 2bdwA1 ALA 227 H 0.02 0.39 -0.47 -0.55 8.40 7.79 2bdwA1 ALA 227 HA 0.04 0.06 0.58 -0.75 4.34 4.26 2bdwA1 ALA 227 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 2bdwA1 GLY 228 H 0.12 0.47 -0.31 -0.55 8.43 8.17 2bdwA1 GLY 228 HA2 0.57 0.03 0.29 -0.51 4.01 4.39 2bdwA1 GLY 228 HA3 0.35 -0.02 0.46 -0.51 4.01 4.29 2bdwA1 ALA 229 H 0.30 0.50 -0.07 -0.55 8.40 8.59 2bdwA1 ALA 229 HA 0.06 0.16 0.72 -0.75 4.34 4.53 2bdwA1 ALA 229 HB3 0.11 -0.03 0.07 -0.04 1.41 1.52 2bdwA1 TYR 230 H -0.25 0.43 0.22 -0.55 8.29 8.14 2bdwA1 TYR 230 HA -0.19 0.21 0.79 -0.75 4.56 4.62 2bdwA1 TYR 230 HB2 -0.65 -0.02 0.12 -0.04 3.06 2.48 2bdwA1 TYR 230 HB3 -0.84 0.01 -0.21 -0.04 2.98 1.90 2bdwA1 TYR 230 HD2 -0.27 0.00 -0.26 -0.04 7.15 6.58 2bdwA1 TYR 230 HE2 -0.27 0.06 -0.03 -0.04 6.85 6.57 2bdwA1 ASP 231 H -0.11 0.27 0.21 -0.55 8.40 8.22 2bdwA1 ASP 231 HA -0.57 0.18 0.65 -0.75 4.63 4.14 2bdwA1 ASP 231 HB2 -0.16 -0.10 0.08 -0.04 2.71 2.49 2bdwA1 ASP 231 HB3 -0.17 0.09 -0.18 -0.04 2.70 2.39 2bdwA1 TYR 232 H -0.21 0.16 0.01 -0.55 8.29 7.71 2bdwA1 TYR 232 HA -1.09 0.23 0.85 -0.75 4.56 3.80 2bdwA1 TYR 232 HB2 -0.32 -0.02 0.15 -0.04 3.06 2.82 2bdwA1 TYR 232 HB3 -0.73 0.00 0.05 -0.04 2.98 2.27 2bdwA1 TYR 232 HD2 -1.71 0.02 -0.03 -0.04 7.15 5.39 2bdwA1 TYR 232 HE2 -0.44 0.01 -0.07 -0.04 6.85 6.32 2bdwA1 PRO 233 HA 0.14 0.00 0.41 -0.51 4.44 4.49 2bdwA1 PRO 233 HB2 0.34 -0.02 -0.04 -0.04 2.28 2.52 2bdwA1 PRO 233 HB3 0.15 0.07 0.05 -0.04 2.02 2.25 2bdwA1 PRO 233 HG2 0.30 0.08 -0.02 -0.04 2.03 2.36 2bdwA1 PRO 233 HG3 0.14 0.02 -0.05 -0.04 2.03 2.10 2bdwA1 PRO 233 HD2 0.60 0.10 0.08 -0.04 3.68 4.43 2bdwA1 PRO 233 HD3 0.12 0.29 -0.46 -0.04 3.65 3.56 2bdwA1 SER 234 H 0.12 0.14 0.19 -0.55 8.46 8.36 2bdwA1 SER 234 HA 0.16 -0.01 0.56 -0.75 4.49 4.45 2bdwA1 SER 234 HB2 0.07 0.02 0.09 -0.04 3.95 4.08 2bdwA1 SER 234 HB3 0.07 0.01 0.10 -0.04 3.93 4.07 2bdwA1 PRO 235 HA 0.07 0.04 0.41 -0.51 4.44 4.45 2bdwA1 PRO 235 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 2bdwA1 PRO 235 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 2bdwA1 PRO 235 HG2 0.03 0.03 0.02 -0.04 2.03 2.06 2bdwA1 PRO 235 HG3 0.03 0.06 0.06 -0.04 2.03 2.13 2bdwA1 PRO 235 HD2 0.06 0.11 0.33 -0.04 3.68 4.14 2bdwA1 PRO 235 HD3 0.05 0.13 0.14 -0.04 3.65 3.92 2bdwA1 GLU 236 H 0.08 0.24 -0.07 -0.55 8.60 8.31 2bdwA1 GLU 236 HA -0.06 0.02 0.33 -0.75 4.29 3.84 2bdwA1 GLU 236 HB2 -0.23 0.03 0.01 -0.04 2.09 1.86 2bdwA1 GLU 236 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2bdwA1 GLU 236 HG2 0.14 0.04 0.01 -0.04 2.34 2.49 2bdwA1 GLU 236 HG3 0.02 0.04 -0.06 -0.04 2.34 2.30 2bdwA1 TRP 237 H 0.29 0.49 -0.12 -0.55 7.97 8.09 2bdwA1 TRP 237 HA -0.09 0.09 0.54 -0.75 4.62 4.41 2bdwA1 TRP 237 HB2 0.05 0.19 -0.24 -0.04 3.23 3.19 2bdwA1 TRP 237 HB3 -0.09 -0.01 0.02 -0.04 3.23 3.11 2bdwA1 TRP 237 HD1 0.16 0.21 -0.07 -0.04 7.22 7.47 2bdwA1 TRP 237 HE1 -0.03 0.05 -0.02 -0.04 10.20 10.15 2bdwA1 TRP 237 HE3 -0.40 -0.03 0.00 -0.04 7.59 7.12 2bdwA1 TRP 237 HZ2 -2.07 0.06 -0.01 -0.04 7.44 5.38 2bdwA1 TRP 237 HZ3 -0.45 -0.07 -0.09 -0.04 7.13 6.47 2bdwA1 TRP 237 HH2 -0.56 0.00 0.00 -0.04 7.19 6.60 2bdwA1 ASP 238 H 0.10 0.35 -0.41 -0.55 8.40 7.89 2bdwA1 ASP 238 HA 0.08 0.08 0.36 -0.75 4.63 4.39 2bdwA1 ASP 238 HB2 0.04 0.14 0.10 -0.04 2.71 2.95 2bdwA1 ASP 238 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 2bdwA1 THR 239 H -0.01 0.25 -0.36 -0.55 8.28 7.61 2bdwA1 THR 239 HA -0.01 0.19 0.84 -0.75 4.39 4.66 2bdwA1 THR 239 HB -0.03 -0.08 0.15 -0.04 4.32 4.32 2bdwA1 THR 239 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2bdwA1 VAL 240 H -0.00 0.39 -0.27 -0.55 8.24 7.81 2bdwA1 VAL 240 HA -0.06 -0.00 0.74 -0.75 4.13 4.06 2bdwA1 VAL 240 HB 0.14 0.16 0.14 -0.04 2.12 2.52 2bdwA1 VAL 240 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 2bdwA1 VAL 240 HG23 -0.47 0.01 0.01 -0.04 0.95 0.46 2bdwA1 THR 241 H 0.01 0.01 0.21 -0.55 8.28 7.96 2bdwA1 THR 241 HA -0.01 0.24 0.44 -0.75 4.39 4.31 2bdwA1 THR 241 HB 0.04 0.00 0.19 -0.04 4.32 4.51 2bdwA1 THR 241 HG23 0.09 0.07 0.15 -0.04 1.22 1.48 2bdwA1 PRO 242 HA -0.10 0.14 0.45 -0.51 4.44 4.41 2bdwA1 PRO 242 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.22 2bdwA1 PRO 242 HB3 -0.04 0.08 0.11 -0.04 2.02 2.13 2bdwA1 PRO 242 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 2bdwA1 PRO 242 HG3 -0.02 0.12 0.11 -0.04 2.03 2.20 2bdwA1 PRO 242 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 2bdwA1 PRO 242 HD3 -0.01 0.23 0.25 -0.04 3.65 4.08 2bdwA1 GLU 243 H -0.06 0.15 -0.21 -0.55 8.60 7.94 2bdwA1 GLU 243 HA -0.08 0.12 0.43 -0.75 4.29 4.00 2bdwA1 GLU 243 HB2 0.08 0.05 0.04 -0.04 2.09 2.22 2bdwA1 GLU 243 HB3 0.08 -0.05 -0.03 -0.04 1.99 1.94 2bdwA1 GLU 243 HG2 0.11 0.03 -0.00 -0.04 2.34 2.43 2bdwA1 GLU 243 HG3 0.03 0.02 0.00 -0.04 2.34 2.36 2bdwA1 ALA 244 H -0.44 0.16 -0.25 -0.55 8.40 7.32 2bdwA1 ALA 244 HA -1.60 0.06 0.41 -0.75 4.34 2.45 2bdwA1 ALA 244 HB3 -0.63 0.04 0.06 -0.04 1.41 0.85 2bdwA1 LYS 245 H -0.29 0.37 -0.21 -0.55 8.42 7.74 2bdwA1 LYS 245 HA -0.32 0.05 0.35 -0.75 4.32 3.65 2bdwA1 LYS 245 HB2 -0.25 0.07 0.10 -0.04 1.87 1.75 2bdwA1 LYS 245 HB3 -0.39 0.00 -0.03 -0.04 1.79 1.33 2bdwA1 LYS 245 HG2 -1.31 -0.02 -0.02 -0.04 1.46 0.07 2bdwA1 LYS 245 HG3 -0.29 0.05 -0.04 -0.04 1.46 1.14 2bdwA1 LYS 245 HD2 -0.22 -0.02 -0.07 -0.04 1.69 1.34 2bdwA1 LYS 245 HD3 -0.54 -0.03 -0.03 -0.04 1.68 1.04 2bdwA1 LYS 245 HE2 -0.40 -0.08 -0.02 -0.04 2.99 2.45 2bdwA1 LYS 245 HE3 0.00 0.11 -0.03 -0.04 2.99 3.03 2bdwA1 SER 246 H -0.17 0.51 -0.24 -0.55 8.46 8.01 2bdwA1 SER 246 HA -0.02 0.05 0.42 -0.75 4.49 4.18 2bdwA1 SER 246 HB2 -0.05 0.04 0.09 -0.04 3.95 4.00 2bdwA1 SER 246 HB3 -0.07 0.02 0.13 -0.04 3.93 3.97 2bdwA1 LEU 247 H -0.20 0.48 -0.21 -0.55 8.37 7.90 2bdwA1 LEU 247 HA -0.03 0.02 0.43 -0.75 4.35 4.02 2bdwA1 LEU 247 HB2 -0.09 -0.04 0.10 -0.04 1.64 1.57 2bdwA1 LEU 247 HB3 -0.30 0.13 0.13 -0.04 1.64 1.56 2bdwA1 LEU 247 HG -0.01 0.02 -0.24 -0.04 1.64 1.36 2bdwA1 LEU 247 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 2bdwA1 LEU 247 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.94 2bdwA1 ILE 248 H -0.14 0.50 -0.17 -0.55 8.25 7.89 2bdwA1 ILE 248 HA -0.07 -0.01 0.37 -0.75 4.18 3.71 2bdwA1 ILE 248 HB 0.05 0.10 0.13 -0.04 1.89 2.13 2bdwA1 ILE 248 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.39 2bdwA1 ILE 248 HG13 -0.13 0.09 0.01 -0.04 1.21 1.14 2bdwA1 ILE 248 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.69 2bdwA1 ILE 248 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.82 2bdwA1 ASP 249 H 0.04 0.63 -0.14 -0.55 8.40 8.39 2bdwA1 ASP 249 HA 0.16 0.05 0.31 -0.75 4.63 4.39 2bdwA1 ASP 249 HB2 0.05 0.06 0.12 -0.04 2.71 2.90 2bdwA1 ASP 249 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.68 2bdwA1 SER 250 H 0.01 0.46 -0.35 -0.55 8.46 8.04 2bdwA1 SER 250 HA 0.05 0.06 0.43 -0.75 4.49 4.28 2bdwA1 SER 250 HB2 0.04 -0.11 0.11 -0.04 3.95 3.95 2bdwA1 SER 250 HB3 0.03 0.03 0.11 -0.04 3.93 4.05 2bdwA1 MET 251 H -0.03 0.39 -0.34 -0.55 8.47 7.95 2bdwA1 MET 251 HA 0.05 0.04 0.69 -0.75 4.52 4.54 2bdwA1 MET 251 HB2 -0.10 0.08 0.16 -0.04 2.15 2.24 2bdwA1 MET 251 HB3 -0.05 0.07 0.01 -0.04 2.03 2.02 2bdwA1 MET 251 HG2 0.04 -0.07 -0.08 -0.04 2.63 2.48 2bdwA1 MET 251 HG3 0.01 0.15 -0.04 -0.04 2.56 2.64 2bdwA1 MET 251 HE3 0.07 -0.03 -0.12 -0.04 2.10 1.97 2bdwA1 LEU 252 H -0.17 0.64 0.01 -0.55 8.37 8.30 2bdwA1 LEU 252 HA -0.99 0.09 0.63 -0.75 4.35 3.33 2bdwA1 LEU 252 HB2 -0.41 0.03 0.09 -0.04 1.64 1.32 2bdwA1 LEU 252 HB3 -0.68 -0.02 0.11 -0.04 1.64 1.01 2bdwA1 LEU 252 HG -0.52 0.01 -0.03 -0.04 1.64 1.06 2bdwA1 LEU 252 HD13 -1.03 -0.01 -0.14 -0.04 0.93 -0.29 2bdwA1 LEU 252 HD23 -1.30 -0.01 -0.12 -0.04 0.89 -0.58 2bdwA1 THR 253 H 0.18 0.33 -0.80 -0.55 8.28 7.43 2bdwA1 THR 253 HA 0.22 0.09 0.67 -0.75 4.39 4.61 2bdwA1 THR 253 HB 0.16 0.00 -0.09 -0.04 4.32 4.36 2bdwA1 THR 253 HG23 0.12 -0.02 -0.28 -0.04 1.22 1.01 2bdwA1 VAL 254 H 0.27 0.18 0.07 -0.55 8.24 8.21 2bdwA1 VAL 254 HA 0.18 0.06 0.26 -0.75 4.13 3.87 2bdwA1 VAL 254 HB 0.11 -0.09 0.09 -0.04 2.12 2.19 2bdwA1 VAL 254 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 2bdwA1 VAL 254 HG23 0.20 0.05 -0.10 -0.04 0.95 1.06 2bdwA1 ASN 255 H 0.10 0.07 -0.15 -0.55 8.53 8.01 2bdwA1 ASN 255 HA 0.04 0.14 0.55 -0.75 4.76 4.74 2bdwA1 ASN 255 HB2 0.05 0.05 0.07 -0.04 2.88 3.01 2bdwA1 ASN 255 HB3 0.06 -0.02 0.10 -0.04 2.79 2.89 2bdwA1 ASN 255 HD21 0.03 0.02 -0.03 -0.04 7.03 7.00 2bdwA1 ASN 255 HD22 0.03 0.04 -0.01 -0.04 7.74 7.75 2bdwA1 PRO 256 HA 0.11 0.17 0.40 -0.51 4.44 4.61 2bdwA1 PRO 256 HB2 0.07 -0.01 0.02 -0.04 2.28 2.31 2bdwA1 PRO 256 HB3 0.06 -0.01 0.12 -0.04 2.02 2.16 2bdwA1 PRO 256 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 2bdwA1 PRO 256 HG3 0.05 0.08 0.10 -0.04 2.03 2.22 2bdwA1 PRO 256 HD2 0.03 0.04 0.28 -0.04 3.68 3.99 2bdwA1 PRO 256 HD3 0.01 0.26 0.31 -0.04 3.65 4.19 2bdwA1 LYS 257 H 0.05 0.08 -0.35 -0.55 8.42 7.64 2bdwA1 LYS 257 HA 0.05 0.11 0.45 -0.75 4.32 4.17 2bdwA1 LYS 257 HB2 0.04 -0.03 0.01 -0.04 1.87 1.84 2bdwA1 LYS 257 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 2bdwA1 LYS 257 HG2 0.03 0.01 0.00 -0.04 1.46 1.45 2bdwA1 LYS 257 HG3 0.03 0.03 0.02 -0.04 1.46 1.49 2bdwA1 LYS 257 HD2 0.04 -0.07 -0.17 -0.04 1.69 1.44 2bdwA1 LYS 257 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 2bdwA1 LYS 257 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 2bdwA1 LYS 257 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2bdwA1 LYS 258 H 0.07 0.44 -0.38 -0.55 8.42 8.00 2bdwA1 LYS 258 HA 0.05 0.16 0.80 -0.75 4.32 4.58 2bdwA1 LYS 258 HB2 0.07 0.05 0.01 -0.04 1.87 1.95 2bdwA1 LYS 258 HB3 0.06 -0.02 0.12 -0.04 1.79 1.91 2bdwA1 LYS 258 HG2 0.05 -0.12 -0.22 -0.04 1.46 1.13 2bdwA1 LYS 258 HG3 0.05 -0.03 -0.04 -0.04 1.46 1.40 2bdwA1 LYS 258 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2bdwA1 LYS 258 HD3 0.04 0.14 -0.05 -0.04 1.68 1.77 2bdwA1 LYS 258 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2bdwA1 LYS 258 HE3 0.03 -0.01 -0.14 -0.04 2.99 2.83 2bdwA1 ARG 259 H 0.09 0.22 -0.31 -0.55 8.46 7.91 2bdwA1 ARG 259 HA 0.10 0.19 0.67 -0.75 4.34 4.56 2bdwA1 ARG 259 HB2 0.16 0.02 0.06 -0.04 1.90 2.10 2bdwA1 ARG 259 HB3 0.12 -0.03 0.13 -0.04 1.80 1.98 2bdwA1 ARG 259 HG2 0.13 0.04 0.11 -0.04 1.67 1.91 2bdwA1 ARG 259 HG3 0.17 0.03 0.15 -0.04 1.67 1.98 2bdwA1 ARG 259 HD2 0.20 -0.16 0.11 -0.04 3.22 3.34 2bdwA1 ARG 259 HD3 0.29 -0.00 0.08 -0.04 3.22 3.55 2bdwA1 ILE 260 H 0.08 0.56 0.25 -0.55 8.25 8.58 2bdwA1 ILE 260 HA 0.07 0.01 0.40 -0.75 4.18 3.90 2bdwA1 ILE 260 HB 0.06 0.05 0.07 -0.04 1.89 2.02 2bdwA1 ILE 260 HG12 0.07 0.13 -0.04 -0.04 1.49 1.61 2bdwA1 ILE 260 HG13 0.06 -0.07 0.04 -0.04 1.21 1.20 2bdwA1 ILE 260 HG23 0.06 0.03 -0.25 -0.04 0.93 0.73 2bdwA1 ILE 260 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 2bdwA1 THR 261 H 0.07 0.04 0.16 -0.55 8.28 8.01 2bdwA1 THR 261 HA 0.11 0.25 0.77 -0.75 4.39 4.76 2bdwA1 THR 261 HB 0.10 -0.07 0.15 -0.04 4.32 4.46 2bdwA1 THR 261 HG23 0.07 0.06 0.01 -0.04 1.22 1.32 2bdwA1 ALA 262 H 0.15 0.20 0.12 -0.55 8.40 8.32 2bdwA1 ALA 262 HA 0.07 0.12 0.40 -0.75 4.34 4.17 2bdwA1 ALA 262 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 2bdwA1 ASP 263 H 0.08 0.10 -0.08 -0.55 8.40 7.95 2bdwA1 ASP 263 HA 0.06 0.12 0.34 -0.75 4.63 4.39 2bdwA1 ASP 263 HB2 0.06 -0.05 0.04 -0.04 2.71 2.72 2bdwA1 ASP 263 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 2bdwA1 GLN 264 H 0.06 0.01 -0.39 -0.55 8.47 7.61 2bdwA1 GLN 264 HA 0.05 0.11 0.43 -0.75 4.36 4.19 2bdwA1 GLN 264 HB2 0.06 -0.05 0.13 -0.04 2.15 2.25 2bdwA1 GLN 264 HB3 0.05 0.05 -0.01 -0.04 2.02 2.07 2bdwA1 GLN 264 HG2 0.05 0.06 -0.00 -0.04 2.40 2.46 2bdwA1 GLN 264 HG3 0.05 -0.08 -0.02 -0.04 2.39 2.30 2bdwA1 GLN 264 HE21 0.04 0.09 -0.01 -0.04 6.97 7.05 2bdwA1 GLN 264 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 2bdwA1 ALA 265 H 0.07 0.52 -0.14 -0.55 8.40 8.31 2bdwA1 ALA 265 HA 0.08 0.01 0.39 -0.75 4.34 4.06 2bdwA1 ALA 265 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 2bdwA1 LEU 266 H 0.07 0.49 -0.28 -0.55 8.37 8.10 2bdwA1 LEU 266 HA 0.07 0.02 0.38 -0.75 4.35 4.07 2bdwA1 LEU 266 HB2 0.06 0.13 0.06 -0.04 1.64 1.84 2bdwA1 LEU 266 HB3 0.06 -0.03 0.05 -0.04 1.64 1.68 2bdwA1 LEU 266 HG 0.06 0.05 -0.04 -0.04 1.64 1.67 2bdwA1 LEU 266 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 2bdwA1 LEU 266 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 2bdwA1 LYS 267 H 0.06 0.37 -0.66 -0.55 8.42 7.64 2bdwA1 LYS 267 HA 0.05 0.15 0.81 -0.75 4.32 4.57 2bdwA1 LYS 267 HB2 0.05 0.11 0.06 -0.04 1.87 2.05 2bdwA1 LYS 267 HB3 0.04 -0.08 0.12 -0.04 1.79 1.83 2bdwA1 LYS 267 HG2 0.04 -0.02 -0.06 -0.04 1.46 1.37 2bdwA1 LYS 267 HG3 0.05 0.16 -0.07 -0.04 1.46 1.55 2bdwA1 LYS 267 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2bdwA1 LYS 267 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.62 2bdwA1 LYS 267 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 2bdwA1 LYS 267 HE3 0.04 0.05 -0.07 -0.04 2.99 2.97 2bdwA1 VAL 268 H 0.08 0.44 -0.14 -0.55 8.24 8.07 2bdwA1 VAL 268 HA 0.07 0.14 0.56 -0.75 4.13 4.15 2bdwA1 VAL 268 HB 0.14 0.07 0.15 -0.04 2.12 2.43 2bdwA1 VAL 268 HG13 0.12 -0.10 -0.05 -0.04 0.97 0.91 2bdwA1 VAL 268 HG23 0.07 0.05 0.06 -0.04 0.95 1.09 2bdwA1 PRO 269 HA 0.05 0.05 0.33 -0.51 4.44 4.36 2bdwA1 PRO 269 HB2 0.10 -0.01 0.03 -0.04 2.28 2.36 2bdwA1 PRO 269 HB3 0.05 0.05 0.05 -0.04 2.02 2.13 2bdwA1 PRO 269 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 2bdwA1 PRO 269 HG3 0.05 0.10 0.10 -0.04 2.03 2.24 2bdwA1 PRO 269 HD2 0.08 0.06 0.19 -0.04 3.68 3.98 2bdwA1 PRO 269 HD3 0.06 0.27 0.29 -0.04 3.65 4.24 2bdwA1 TRP 270 H 0.27 0.15 -0.31 -0.55 7.97 7.53 2bdwA1 TRP 270 HA -0.01 0.02 0.14 -0.75 4.62 4.02 2bdwA1 TRP 270 HB2 -0.00 -0.04 -0.10 -0.04 3.23 3.05 2bdwA1 TRP 270 HB3 0.00 0.08 -0.14 -0.04 3.23 3.13 2bdwA1 TRP 270 HD1 -0.02 0.14 -0.22 -0.04 7.22 7.08 2bdwA1 TRP 270 HE1 -0.04 -0.12 0.07 -0.04 10.20 10.06 2bdwA1 TRP 270 HE3 0.01 0.06 -0.26 -0.04 7.59 7.35 2bdwA1 TRP 270 HZ2 -0.07 -0.05 0.03 -0.04 7.44 7.31 2bdwA1 TRP 270 HZ3 0.01 0.05 -0.11 -0.04 7.13 7.04 2bdwA1 TRP 270 HH2 -0.03 0.03 -0.16 -0.04 7.19 6.99 2bdwA1 ILE 271 H 0.17 0.41 -0.44 -0.55 8.25 7.85 2bdwA1 ILE 271 HA -0.11 0.09 0.67 -0.75 4.18 4.08 2bdwA1 ILE 271 HB 0.10 0.16 0.07 -0.04 1.89 2.18 2bdwA1 ILE 271 HG12 0.36 -0.15 -0.12 -0.04 1.49 1.54 2bdwA1 ILE 271 HG13 0.19 0.11 -0.08 -0.04 1.21 1.38 2bdwA1 ILE 271 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.80 2bdwA1 ILE 271 HD13 0.24 -0.01 -0.12 -0.04 0.88 0.95 2bdwA1 CYS 272 H 0.04 0.54 -0.04 -0.55 8.50 8.49 2bdwA1 CYS 272 HA -0.01 0.10 0.45 -0.75 4.58 4.37 2bdwA1 CYS 272 HB2 0.03 -0.05 -0.17 -0.04 2.97 2.73 2bdwA1 CYS 272 HB3 0.01 -0.05 -0.03 -0.04 2.97 2.86 2bdwA1 ASN 273 H -0.02 0.64 -0.21 -0.55 8.53 8.39 2bdwA1 ASN 273 HA -0.05 0.17 0.84 -0.75 4.76 4.97 2bdwA1 ASN 273 HB2 -0.01 0.04 -0.10 -0.04 2.88 2.77 2bdwA1 ASN 273 HB3 -0.01 0.02 0.13 -0.04 2.79 2.89 2bdwA1 ASN 273 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2bdwA1 ASN 273 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 2bdwA1 ARG 274 H -0.14 0.38 -0.37 -0.55 8.46 7.77 2bdwA1 ARG 274 HA -0.31 0.00 0.32 -0.75 4.34 3.60 2bdwA1 ARG 274 HB2 -0.44 -0.10 0.09 -0.04 1.90 1.42 2bdwA1 ARG 274 HB3 -0.39 0.26 0.10 -0.04 1.80 1.72 2bdwA1 ARG 274 HG2 -0.19 0.10 -0.00 -0.04 1.67 1.54 2bdwA1 ARG 274 HG3 -0.20 -0.06 -0.12 -0.04 1.67 1.25 2bdwA1 ARG 274 HD2 -0.25 0.03 0.02 -0.04 3.22 2.99 2bdwA1 ARG 274 HD3 -0.22 0.02 -0.05 -0.04 3.22 2.94 2bdwA1 GLU 275 H -0.12 0.11 -0.31 -0.55 8.60 7.74 2bdwA1 GLU 275 HA -0.11 0.05 0.31 -0.75 4.29 3.78 2bdwA1 GLU 275 HB2 -0.07 -0.01 -0.01 -0.04 2.09 1.95 2bdwA1 GLU 275 HB3 -0.07 0.02 0.01 -0.04 1.99 1.91 2bdwA1 GLU 275 HG2 -0.11 0.01 0.01 -0.04 2.34 2.21 2bdwA1 GLU 275 HG3 -0.11 -0.02 0.02 -0.04 2.34 2.18 2bdwA1 ARG 276 H -0.07 0.25 -0.33 -0.55 8.46 7.76 2bdwA1 ARG 276 HA -0.04 0.21 0.96 -0.75 4.34 4.72 2bdwA1 ARG 276 HB2 -0.03 0.02 0.08 -0.04 1.90 1.92 2bdwA1 ARG 276 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.70 2bdwA1 ARG 276 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.57 2bdwA1 ARG 276 HG3 -0.03 0.03 -0.04 -0.04 1.67 1.60 2bdwA1 ARG 276 HD2 -0.04 0.02 -0.13 -0.04 3.22 3.03 2bdwA1 ARG 276 HD3 -0.05 -0.21 -0.63 -0.04 3.22 2.29 2bdwA1 VAL 277 H -0.05 0.50 0.11 -0.55 8.24 8.26 2bdwA1 VAL 277 HA 0.05 0.11 0.54 -0.75 4.13 4.08 2bdwA1 VAL 277 HB 0.02 0.12 -0.26 -0.04 2.12 1.95 2bdwA1 VAL 277 HG13 0.23 -0.06 -0.17 -0.04 0.97 0.94 2bdwA1 VAL 277 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 2bdwA1 ALA 278 H -0.16 0.43 0.01 -0.55 8.40 8.14 2bdwA1 ALA 278 HA 0.23 -0.01 0.77 -0.75 4.34 4.58 2bdwA1 ALA 278 HB3 -0.62 0.03 -0.01 -0.04 1.41 0.77 2bdwA1 SER 279 H 0.17 0.02 0.21 -0.55 8.46 8.30 2bdwA1 SER 279 HA 0.01 0.16 0.48 -0.75 4.49 4.38 2bdwA1 SER 279 HB2 0.04 0.08 0.22 -0.04 3.95 4.25 2bdwA1 SER 279 HB3 0.03 -0.07 0.23 -0.04 3.93 4.07 2bdwA1 ALA 280 H -0.03 0.17 0.22 -0.55 8.40 8.22 2bdwA1 ALA 280 HA -0.06 0.07 0.82 -0.75 4.34 4.41 2bdwA1 ALA 280 HB3 -0.06 0.05 0.09 -0.04 1.41 1.45 2bdwA1 ILE 281 H -0.02 0.00 -0.01 -0.55 8.25 7.67 2bdwA1 ILE 281 HA 0.02 0.07 0.49 -0.75 4.18 4.00 2bdwA1 ILE 281 HB -0.02 0.01 0.08 -0.04 1.89 1.92 2bdwA1 ILE 281 HG12 -0.00 0.03 0.06 -0.04 1.49 1.54 2bdwA1 ILE 281 HG13 -0.01 -0.15 0.14 -0.04 1.21 1.15 2bdwA1 ILE 281 HG23 0.01 0.08 0.03 -0.04 0.93 1.02 2bdwA1 ILE 281 HD13 -0.01 0.03 0.07 -0.04 0.88 0.93 2bdwA1 HIS 282 H 0.15 0.10 0.21 -0.55 8.41 8.32 2bdwA1 HIS 282 HA 0.05 0.10 0.40 -0.75 4.63 4.43 2bdwA1 HIS 282 HB2 0.23 0.02 0.15 -0.04 3.26 3.63 2bdwA1 HIS 282 HB3 0.11 -0.02 0.18 -0.04 3.20 3.43 2bdwA1 HIS 282 HD2 0.05 -0.04 0.00 -0.04 6.97 6.94 2bdwA1 HIS 282 HE1 0.04 0.13 -0.18 -0.04 7.75 7.70 2bdwA1 ARG 283 H -0.25 0.64 0.30 -0.55 8.46 8.60 2bdwA1 ARG 283 HA -0.21 0.14 0.98 -0.75 4.34 4.49 2bdwA1 ARG 283 HB2 -0.10 0.10 0.24 -0.04 1.90 2.10 2bdwA1 ARG 283 HB3 -0.16 -0.07 0.16 -0.04 1.80 1.70 2bdwA1 ARG 283 HG2 -0.13 0.01 -0.11 -0.04 1.67 1.40 2bdwA1 ARG 283 HG3 -0.13 0.11 -0.01 -0.04 1.67 1.59 2bdwA1 ARG 283 HD2 -0.15 -0.12 0.02 -0.04 3.22 2.93 2bdwA1 ARG 283 HD3 -0.19 0.04 0.02 -0.04 3.22 3.04 2bdwA1 GLN 284 H -0.36 0.26 -0.02 -0.55 8.47 7.80 2bdwA1 GLN 284 HA -0.22 0.14 0.41 -0.75 4.36 3.93 2bdwA1 GLN 284 HB2 -0.00 0.05 0.11 -0.04 2.15 2.26 2bdwA1 GLN 284 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.02 2bdwA1 GLN 284 HG2 0.04 0.03 0.01 -0.04 2.40 2.43 2bdwA1 GLN 284 HG3 0.00 -0.03 -0.12 -0.04 2.39 2.19 2bdwA1 GLN 284 HE21 0.04 0.12 0.01 -0.04 6.97 7.10 2bdwA1 GLN 284 HE22 0.01 -0.07 0.03 -0.04 7.69 7.62 2bdwA1 ASP 285 H -0.10 0.12 -0.10 -0.55 8.40 7.78 2bdwA1 ASP 285 HA -0.03 0.07 0.41 -0.75 4.63 4.33 2bdwA1 ASP 285 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.72 2bdwA1 ASP 285 HB3 -0.06 0.06 0.02 -0.04 2.70 2.67 2bdwA1 THR 286 H -0.11 0.14 -0.41 -0.55 8.28 7.35 2bdwA1 THR 286 HA -0.10 0.23 0.21 -0.75 4.39 3.98 2bdwA1 THR 286 HB -0.00 0.15 0.07 -0.04 4.32 4.50 2bdwA1 THR 286 HG23 -0.04 -0.03 -0.43 -0.04 1.22 0.68 2bdwA1 VAL 287 H -0.06 0.32 -0.13 -0.55 8.24 7.81 2bdwA1 VAL 287 HA -0.13 0.03 0.34 -0.75 4.13 3.61 2bdwA1 VAL 287 HB -0.02 0.07 0.18 -0.04 2.12 2.31 2bdwA1 VAL 287 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 2bdwA1 VAL 287 HG23 0.01 0.04 -0.04 -0.04 0.95 0.91 2bdwA1 ASP 288 H -0.03 0.54 -0.08 -0.55 8.40 8.29 2bdwA1 ASP 288 HA 0.00 0.03 0.41 -0.75 4.63 4.32 2bdwA1 ASP 288 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 2bdwA1 ASP 288 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 2bdwA1 CYS 289 H 0.01 0.66 -0.11 -0.55 8.50 8.51 2bdwA1 CYS 289 HA 0.09 -0.05 0.48 -0.75 4.58 4.35 2bdwA1 CYS 289 HB2 0.04 0.19 0.27 -0.04 2.97 3.42 2bdwA1 CYS 289 HB3 0.16 0.04 -0.05 -0.04 2.97 3.08 2bdwA1 LEU 290 H -0.04 0.69 -0.11 -0.55 8.37 8.36 2bdwA1 LEU 290 HA 0.01 0.05 0.50 -0.75 4.35 4.16 2bdwA1 LEU 290 HB2 -0.17 0.29 0.16 -0.04 1.64 1.87 2bdwA1 LEU 290 HB3 -0.12 0.06 0.06 -0.04 1.64 1.60 2bdwA1 LEU 290 HG -0.19 -0.04 -0.01 -0.04 1.64 1.36 2bdwA1 LEU 290 HD13 -0.49 -0.04 -0.01 -0.04 0.93 0.36 2bdwA1 LEU 290 HD23 -0.48 -0.01 -0.09 -0.04 0.89 0.27 2bdwA1 LYS 291 H 0.01 0.54 -0.24 -0.55 8.42 8.18 2bdwA1 LYS 291 HA 0.03 -0.01 0.46 -0.75 4.32 4.05 2bdwA1 LYS 291 HB2 0.02 0.18 0.19 -0.04 1.87 2.22 2bdwA1 LYS 291 HB3 0.02 -0.09 0.04 -0.04 1.79 1.72 2bdwA1 LYS 291 HG2 -0.00 -0.07 0.06 -0.04 1.46 1.41 2bdwA1 LYS 291 HG3 -0.01 0.35 0.11 -0.04 1.46 1.87 2bdwA1 LYS 291 HD2 0.00 -0.05 0.01 -0.04 1.69 1.62 2bdwA1 LYS 291 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2bdwA1 LYS 291 HE2 -0.01 0.09 0.03 -0.04 2.99 3.05 2bdwA1 LYS 291 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2bdwA1 LYS 292 H 0.07 0.46 -0.16 -0.55 8.42 8.24 2bdwA1 LYS 292 HA 0.06 -0.01 0.52 -0.75 4.32 4.13 2bdwA1 LYS 292 HB2 0.12 0.22 0.21 -0.04 1.87 2.38 2bdwA1 LYS 292 HB3 0.11 -0.08 0.06 -0.04 1.79 1.84 2bdwA1 LYS 292 HG2 0.06 -0.07 0.03 -0.04 1.46 1.45 2bdwA1 LYS 292 HG3 0.06 0.21 0.11 -0.04 1.46 1.79 2bdwA1 LYS 292 HD2 0.09 0.02 0.02 -0.04 1.69 1.77 2bdwA1 LYS 292 HD3 0.08 -0.05 0.02 -0.04 1.68 1.70 2bdwA1 LYS 292 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 2bdwA1 LYS 292 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 2bdwA1 PHE 293 H 0.21 0.65 -0.03 -0.55 8.34 8.62 2bdwA1 PHE 293 HA -0.03 -0.03 0.45 -0.75 4.62 4.25 2bdwA1 PHE 293 HB2 -0.02 0.29 0.19 -0.04 3.15 3.57 2bdwA1 PHE 293 HB3 -0.00 0.10 0.23 -0.04 3.06 3.34 2bdwA1 PHE 293 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.20 2bdwA1 PHE 293 HE2 0.12 -0.04 -0.05 -0.04 7.38 7.37 2bdwA1 PHE 293 HZ 0.20 -0.04 -0.05 -0.04 7.32 7.39 2bdwA1 ASN 294 H 0.17 0.76 -0.10 -0.55 8.53 8.82 2bdwA1 ASN 294 HA -0.05 -0.05 0.43 -0.75 4.76 4.35 2bdwA1 ASN 294 HB2 0.06 0.17 0.15 -0.04 2.88 3.22 2bdwA1 ASN 294 HB3 0.04 -0.09 -0.03 -0.04 2.79 2.67 2bdwA1 ASN 294 HD21 0.11 0.17 -0.32 -0.04 7.03 6.95 2bdwA1 ASN 294 HD22 0.06 -0.00 -0.07 -0.04 7.74 7.69 2bdwA1 ALA 295 H 0.02 0.61 -0.14 -0.55 8.40 8.34 2bdwA1 ALA 295 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 2bdwA1 ALA 295 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 2bdwA1 ARG 296 H -0.03 0.66 -0.16 -0.55 8.46 8.38 2bdwA1 ARG 296 HA -0.01 -0.00 0.47 -0.75 4.34 4.05 2bdwA1 ARG 296 HB2 -0.11 0.17 0.19 -0.04 1.90 2.11 2bdwA1 ARG 296 HB3 -0.03 -0.09 0.03 -0.04 1.80 1.67 2bdwA1 ARG 296 HG2 0.08 -0.08 0.05 -0.04 1.67 1.67 2bdwA1 ARG 296 HG3 0.06 0.14 0.09 -0.04 1.67 1.92 2bdwA1 ARG 296 HD2 0.09 0.06 -0.07 -0.04 3.22 3.26 2bdwA1 ARG 296 HD3 0.15 -0.06 0.00 -0.04 3.22 3.27 2bdwA1 ARG 297 H -0.21 0.52 -0.16 -0.55 8.46 8.06 2bdwA1 ARG 297 HA -0.13 -0.01 0.46 -0.75 4.34 3.90 2bdwA1 ARG 297 HB2 -0.19 0.17 0.19 -0.04 1.90 2.03 2bdwA1 ARG 297 HB3 -0.15 -0.09 0.03 -0.04 1.80 1.55 2bdwA1 ARG 297 HG2 -0.34 -0.08 0.04 -0.04 1.67 1.25 2bdwA1 ARG 297 HG3 -0.66 0.16 0.11 -0.04 1.67 1.24 2bdwA1 ARG 297 HD2 -0.94 -0.04 -0.04 -0.04 3.22 2.16 2bdwA1 ARG 297 HD3 -0.60 0.07 -0.11 -0.04 3.22 2.54 2bdwA1 LYS 298 H -0.06 0.59 -0.13 -0.55 8.42 8.27 2bdwA1 LYS 298 HA -0.04 -0.01 0.43 -0.75 4.32 3.95 2bdwA1 LYS 298 HB2 -0.02 0.13 0.17 -0.04 1.87 2.11 2bdwA1 LYS 298 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 2bdwA1 LYS 298 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.34 2bdwA1 LYS 298 HG3 -0.03 0.30 0.04 -0.04 1.46 1.73 2bdwA1 LYS 298 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2bdwA1 LYS 298 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2bdwA1 LYS 298 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2bdwA1 LYS 298 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.88 2bdwA1 LEU 299 H -0.03 0.53 -0.23 -0.55 8.37 8.10 2bdwA1 LEU 299 HA -0.01 0.02 0.49 -0.75 4.35 4.10 2bdwA1 LEU 299 HB2 -0.00 0.06 0.14 -0.04 1.64 1.80 2bdwA1 LEU 299 HB3 -0.00 0.13 0.20 -0.04 1.64 1.92 2bdwA1 LEU 299 HG 0.01 -0.03 -0.14 -0.04 1.64 1.44 2bdwA1 LEU 299 HD13 0.00 -0.02 0.07 -0.04 0.93 0.93 2bdwA1 LEU 299 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2bdwA1 LYS 300 H -0.03 0.59 -0.03 -0.55 8.42 8.40 2bdwA1 LYS 300 HA -0.00 0.01 0.48 -0.75 4.32 4.05 2bdwA1 LYS 300 HB2 -0.03 0.12 0.20 -0.04 1.87 2.11 2bdwA1 LYS 300 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.72 2bdwA1 LYS 300 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 2bdwA1 LYS 300 HG3 -0.00 0.10 0.09 -0.04 1.46 1.60 2bdwA1 LYS 300 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 2bdwA1 LYS 300 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2bdwA1 LYS 300 HE2 0.05 0.01 -0.01 -0.04 2.99 3.01 2bdwA1 LYS 300 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 2bdwA1 GLY 301 H -0.03 0.53 -0.27 -0.55 8.43 8.12 2bdwA1 GLY 301 HA2 -0.02 -0.00 0.45 -0.51 4.01 3.93 2bdwA1 GLY 301 HA3 -0.02 0.09 0.32 -0.51 4.01 3.88 2bdwA1 ALA 302 H -0.01 0.52 -0.13 -0.55 8.40 8.23 2bdwA1 ALA 302 HA -0.01 0.01 0.48 -0.75 4.34 4.07 2bdwA1 ALA 302 HB3 -0.01 0.03 0.14 -0.04 1.41 1.54 2bdwA1 ILE 303 H -0.01 0.53 -0.17 -0.55 8.25 8.06 2bdwA1 ILE 303 HA -0.00 0.02 0.44 -0.75 4.18 3.88 2bdwA1 ILE 303 HB -0.00 0.15 0.20 -0.04 1.89 2.20 2bdwA1 ILE 303 HG12 0.00 0.24 0.10 -0.04 1.49 1.79 2bdwA1 ILE 303 HG13 0.00 -0.05 0.02 -0.04 1.21 1.15 2bdwA1 ILE 303 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2bdwA1 ILE 303 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 2bdwA1 LEU 304 H -0.01 0.51 -0.16 -0.55 8.37 8.17 2bdwA1 LEU 304 HA -0.00 0.00 0.47 -0.75 4.35 4.06 2bdwA1 LEU 304 HB2 -0.01 0.04 0.15 -0.04 1.64 1.79 2bdwA1 LEU 304 HB3 -0.01 0.15 0.22 -0.04 1.64 1.96 2bdwA1 LEU 304 HG -0.00 -0.04 0.04 -0.04 1.64 1.59 2bdwA1 LEU 304 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2bdwA1 LEU 304 HD23 -0.01 -0.01 -0.26 -0.04 0.89 0.56 2bdwA1 THR 305 H -0.01 0.61 -0.08 -0.55 8.28 8.25 2bdwA1 THR 305 HA -0.01 -0.01 0.41 -0.75 4.39 4.03 2bdwA1 THR 305 HB -0.01 0.13 0.19 -0.04 4.32 4.60 2bdwA1 THR 305 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2bdwA1 THR 306 H -0.00 0.49 -0.31 -0.55 8.28 7.91 2bdwA1 THR 306 HA -0.00 0.01 0.46 -0.75 4.39 4.11 2bdwA1 THR 306 HB 0.00 0.17 0.20 -0.04 4.32 4.64 2bdwA1 THR 306 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.11 2bdwA1 MET 307 H 0.00 0.51 -0.06 -0.55 8.47 8.37 2bdwA1 MET 307 HA 0.00 0.02 0.50 -0.75 4.52 4.28 2bdwA1 MET 307 HB2 0.00 0.11 0.19 -0.04 2.15 2.41 2bdwA1 MET 307 HB3 0.00 -0.05 0.07 -0.04 2.03 2.01 2bdwA1 MET 307 HG2 0.00 -0.06 0.05 -0.04 2.63 2.59 2bdwA1 MET 307 HG3 0.00 0.31 0.14 -0.04 2.56 2.97 2bdwA1 MET 307 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2bdwA1 ILE 308 H -0.00 0.59 -0.12 -0.55 8.25 8.17 2bdwA1 ILE 308 HA 0.00 0.03 0.48 -0.75 4.18 3.94 2bdwA1 ILE 308 HB -0.00 0.11 0.17 -0.04 1.89 2.13 2bdwA1 ILE 308 HG12 -0.00 -0.04 -0.00 -0.04 1.49 1.41 2bdwA1 ILE 308 HG13 0.00 -0.03 0.04 -0.04 1.21 1.18 2bdwA1 ILE 308 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2bdwA1 ILE 308 HD13 -0.00 0.07 -0.01 -0.04 0.88 0.90 2bdwA1 ALA 309 H 0.00 0.47 -0.23 -0.55 8.40 8.10 2bdwA1 ALA 309 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2bdwA1 ALA 309 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2bdwA1 THR 310 H 0.00 0.46 -0.19 -0.55 8.28 8.01 2bdwA1 THR 310 HA 0.00 0.00 0.47 -0.75 4.39 4.11 2bdwA1 THR 310 HB 0.00 0.13 0.18 -0.04 4.32 4.59 2bdwA1 THR 310 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.13 2bdwA1 ARG 311 H 0.00 0.38 -0.24 -0.55 8.46 8.06 2bdwA1 ARG 311 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2bdwA1 ARG 311 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 2bdwA1 ARG 311 HB3 0.00 0.04 0.16 -0.04 1.80 1.96 2bdwA1 ARG 311 HG2 0.00 0.59 0.29 -0.04 1.67 2.52 2bdwA1 ARG 311 HG3 0.01 -0.00 -0.19 -0.04 1.67 1.44 2bdwA1 ARG 311 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 2bdwA1 ARG 311 HD3 0.00 -0.05 0.06 -0.04 3.22 3.19 2bdwA1 ASN 312 H 0.00 0.41 -0.13 -0.55 8.53 8.27 2bdwA1 ASN 312 HA 0.01 0.01 0.38 -0.75 4.76 4.41 2bdwA1 ASN 312 HB2 0.00 0.08 0.14 -0.04 2.88 3.06 2bdwA1 ASN 312 HB3 0.01 -0.07 0.02 -0.04 2.79 2.70 2bdwA1 ASN 312 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 2bdwA1 ASN 312 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2bdwA1 LEU 313 H 0.00 0.32 -0.30 -0.55 8.37 7.85 2bdwA1 LEU 313 HA 0.00 -0.03 0.43 -0.75 4.35 4.00 2bdwA1 LEU 313 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 2bdwA1 LEU 313 HB3 0.00 0.08 0.17 -0.04 1.64 1.85 2bdwA1 LEU 313 HG 0.00 -0.04 0.03 -0.04 1.64 1.58 2bdwA1 LEU 313 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 2bdwA1 LEU 313 HD23 0.00 -0.01 -0.26 -0.04 0.89 0.58 2bdwA1 SER 314 H 0.00 0.48 -0.05 -0.55 8.46 8.35 2bdwA1 SER 314 HA 0.00 -0.10 0.48 -0.75 4.49 4.13 2bdwA1 SER 314 HB2 0.00 0.07 0.15 -0.04 3.95 4.14 2bdwA1 SER 314 HB3 0.00 -0.10 0.04 -0.04 3.93 3.83 2bdwA1 ASN 315 H 0.00 -0.01 0.10 -0.55 8.53 8.08 2bdwA1 ASN 315 HA 0.01 0.18 0.45 -0.75 4.76 4.65 2bdwA1 ASN 315 HB2 0.01 -0.04 0.02 -0.04 2.88 2.82 2bdwA1 ASN 315 HB3 0.01 -0.07 0.07 -0.04 2.79 2.75 2bdwA1 ASN 315 HD21 0.01 0.21 -0.07 -0.04 7.03 7.13 2bdwA1 ASN 315 HD22 0.01 -0.14 -0.08 -0.04 7.74 7.49