============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 4 0.840 4.314 6.218 20.113 -99.200 -91.000 TYR 14 0.840 9.235 -4.658 31.248 -99.200 -91.000 HIS 21 0.900 0.469 -24.165 45.717 -99.200 -91.000 TYR 22 0.840 7.782 -20.990 46.179 -99.200 -91.000 PHE 23 1.000 2.779 -28.297 45.137 -99.200 -91.000 TYR 32 0.840 15.932 -22.319 48.920 -99.200 -91.000 TYR 40 0.840 6.241 -13.675 40.289 -99.200 -91.000 PHE 45 1.000 7.628 3.554 32.076 -99.200 -91.000 TYR 58 0.840 19.524 4.525 29.464 -99.200 -91.000 TRP 61 1.040 7.588 1.969 37.610 -99.200 -91.000 TRP6 61 1.020 5.513 1.106 36.876 -99.200 -91.000 TYR 63 0.840 4.240 -1.697 42.155 -99.200 -91.000 PHE 65 1.000 0.986 -3.940 40.034 -99.200 -91.000 PHE 85 1.000 17.169 1.916 34.825 -99.200 -91.000 TYR 90 0.840 28.077 12.022 22.988 -99.200 -91.000 PHE 96 1.000 24.842 9.809 35.414 -99.200 -91.000 TYR 98 0.840 20.074 9.305 41.287 -99.200 -91.000 TYR 102 0.840 18.523 -6.038 38.763 -99.200 -91.000 TYR 106 0.840 21.578 -9.241 39.381 -99.200 -91.000 TYR 111 0.840 29.089 -13.446 34.376 -99.200 -91.000 PHE 118 1.000 12.789 -21.829 44.919 -99.200 -91.000 TYR 124 0.840 20.866 -12.186 50.844 -99.200 -91.000 PHE 128 1.000 25.444 -1.988 52.694 -99.200 -91.000 PHE 129 1.000 27.935 -0.537 46.284 -99.200 -91.000 TYR 139 0.840 31.277 5.842 32.504 -99.200 -91.000 PHE 144 1.000 39.626 1.225 27.636 -99.200 -91.000 PHE 145 1.000 36.259 5.235 27.488 -99.200 -91.000 PHE 153 1.000 35.524 1.519 31.936 -99.200 -91.000 TYR 157 0.840 30.994 7.542 41.607 -99.200 -91.000 TYR 180 0.840 38.251 -10.125 26.833 -99.200 -91.000 TYR 182 0.840 38.495 -14.733 21.906 -99.200 -91.000 PHE 185 1.000 35.361 -20.572 26.652 -99.200 -91.000 TYR 191 0.840 36.111 -3.591 46.890 -99.200 -91.000 TRP 214 1.040 35.703 -9.938 47.535 -99.200 -91.000 TRP6 214 1.020 36.732 -11.511 46.099 -99.200 -91.000 TYR 220 0.840 31.031 -22.695 25.917 -99.200 -91.000 TYR 226 0.840 24.249 -19.235 31.725 -99.200 -91.000 TYR 231 0.840 35.372 -17.418 46.626 -99.200 -91.000 PHE 244 1.000 16.973 -22.238 67.104 -99.200 -91.000 PHE 250 1.000 22.943 -5.510 57.582 -99.200 -91.000 TYR 263 0.840 22.108 -28.974 25.305 -99.200 -91.000 PHE 265 1.000 17.936 -31.394 25.669 -99.200 -91.000 PHE 267 1.000 13.088 -31.665 23.340 -99.200 -91.000 TYR 275 0.840 27.425 -26.895 46.122 -99.200 -91.000 TYR 294 0.840 19.977 -23.992 46.664 -99.200 -91.000 PHE 295 1.000 24.673 -30.902 46.111 -99.200 -91.000 TYR 301 0.840 7.913 -28.031 26.432 -99.200 -91.000 TYR 302 0.840 12.221 -21.016 28.537 -99.200 -91.000 PHE 303 1.000 3.913 -25.112 27.105 -99.200 -91.000 TYR 310 0.840 8.934 -21.531 36.848 -99.200 -91.000 TYR 313 0.840 13.515 -32.033 44.984 -99.200 -91.000 TYR 338 0.840 0.685 -13.945 27.879 -99.200 -91.000 PHE 340 1.000 2.404 -7.635 28.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hwbB1 ALA 1 HA 0.11 -0.11 0.20 -0.75 4.34 3.78 3hwbB1 ALA 1 HB3 0.22 -0.02 0.02 -0.04 1.41 1.60 3hwbB1 GLU 2 H 0.08 0.08 0.08 -0.55 8.60 8.30 3hwbB1 GLU 2 HA 0.12 0.12 0.76 -0.75 4.29 4.53 3hwbB1 GLU 2 HB2 0.06 -0.01 0.09 -0.04 2.09 2.19 3hwbB1 GLU 2 HB3 0.05 -0.02 0.16 -0.04 1.99 2.14 3hwbB1 GLU 2 HG2 0.05 -0.03 -0.23 -0.04 2.34 2.10 3hwbB1 GLU 2 HG3 0.08 0.06 -0.04 -0.04 2.34 2.40 3hwbB1 ILE 3 H 0.14 0.33 0.48 -0.55 8.25 8.64 3hwbB1 ILE 3 HA 0.09 0.18 0.81 -0.75 4.18 4.50 3hwbB1 ILE 3 HB 0.10 -0.04 0.10 -0.04 1.89 2.00 3hwbB1 ILE 3 HG12 0.15 -0.04 0.17 -0.04 1.49 1.72 3hwbB1 ILE 3 HG13 0.15 -0.01 0.00 -0.04 1.21 1.31 3hwbB1 ILE 3 HG23 0.12 0.06 -0.07 -0.04 0.93 0.99 3hwbB1 ILE 3 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 3hwbB1 TYR 4 H 0.17 0.37 0.28 -0.55 8.29 8.57 3hwbB1 TYR 4 HA 0.02 0.17 0.85 -0.75 4.56 4.85 3hwbB1 TYR 4 HB2 0.02 0.05 -0.09 -0.04 3.06 3.00 3hwbB1 TYR 4 HB3 0.03 -0.12 0.14 -0.04 2.98 2.98 3hwbB1 TYR 4 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 3hwbB1 TYR 4 HE2 0.00 0.04 -0.01 -0.04 6.85 6.84 3hwbB1 ASN 5 H -0.49 0.20 0.01 -0.55 8.53 7.70 3hwbB1 ASN 5 HA -0.09 0.23 0.68 -0.75 4.76 4.83 3hwbB1 ASN 5 HB2 -0.02 0.07 -0.14 -0.04 2.88 2.75 3hwbB1 ASN 5 HB3 -0.08 -0.00 0.09 -0.04 2.79 2.76 3hwbB1 ASN 5 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 3hwbB1 ASN 5 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 3hwbB1 LYS 6 H -0.22 0.63 0.21 -0.55 8.42 8.49 3hwbB1 LYS 6 HA -0.14 0.11 0.89 -0.75 4.32 4.43 3hwbB1 LYS 6 HB2 -0.56 -0.03 -0.16 -0.04 1.87 1.08 3hwbB1 LYS 6 HB3 -0.18 0.02 0.04 -0.04 1.79 1.63 3hwbB1 LYS 6 HG2 -0.03 0.01 -0.05 -0.04 1.46 1.35 3hwbB1 LYS 6 HG3 -0.09 0.02 0.10 -0.04 1.46 1.44 3hwbB1 LYS 6 HD2 0.06 -0.00 -0.02 -0.04 1.69 1.69 3hwbB1 LYS 6 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3hwbB1 LYS 6 HE2 -0.06 0.01 0.02 -0.04 2.99 2.92 3hwbB1 LYS 6 HE3 -0.17 -0.02 -0.02 -0.04 2.99 2.74 3hwbB1 ASP 7 H -0.03 0.16 0.13 -0.55 8.40 8.11 3hwbB1 ASP 7 HA 0.00 0.02 0.38 -0.75 4.63 4.28 3hwbB1 ASP 7 HB2 0.02 0.05 0.18 -0.04 2.71 2.92 3hwbB1 ASP 7 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 3hwbB1 GLY 8 H 0.02 0.06 -0.17 -0.55 8.43 7.79 3hwbB1 GLY 8 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 3hwbB1 GLY 8 HA3 0.04 0.26 0.73 -0.51 4.01 4.53 3hwbB1 ASN 9 H 0.08 0.52 -0.17 -0.55 8.53 8.41 3hwbB1 ASN 9 HA 0.09 0.22 1.13 -0.75 4.76 5.44 3hwbB1 ASN 9 HB2 0.09 0.00 -0.02 -0.04 2.88 2.91 3hwbB1 ASN 9 HB3 0.18 0.02 0.07 -0.04 2.79 3.01 3hwbB1 ASN 9 HD21 0.03 -0.03 -0.15 -0.04 7.03 6.84 3hwbB1 ASN 9 HD22 0.08 -0.00 -0.11 -0.04 7.74 7.66 3hwbB1 LYS 10 H 0.11 0.77 0.43 -0.55 8.42 9.17 3hwbB1 LYS 10 HA 0.14 0.19 0.94 -0.75 4.32 4.84 3hwbB1 LYS 10 HB2 0.07 0.06 0.12 -0.04 1.87 2.08 3hwbB1 LYS 10 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 3hwbB1 LYS 10 HG2 0.07 0.11 0.13 -0.04 1.46 1.73 3hwbB1 LYS 10 HG3 0.08 -0.06 0.13 -0.04 1.46 1.57 3hwbB1 LYS 10 HD2 0.04 0.01 -0.04 -0.04 1.69 1.67 3hwbB1 LYS 10 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 3hwbB1 LYS 10 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.92 3hwbB1 LYS 10 HE3 0.05 0.00 -0.04 -0.04 2.99 2.95 3hwbB1 VAL 11 H 0.21 0.62 0.33 -0.55 8.24 8.86 3hwbB1 VAL 11 HA 0.14 0.13 0.97 -0.75 4.13 4.62 3hwbB1 VAL 11 HB 0.15 -0.07 0.13 -0.04 2.12 2.29 3hwbB1 VAL 11 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 3hwbB1 VAL 11 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 3hwbB1 ASP 12 H 0.20 0.22 -0.01 -0.55 8.40 8.27 3hwbB1 ASP 12 HA 0.17 0.20 0.97 -0.75 4.63 5.21 3hwbB1 ASP 12 HB2 0.12 -0.03 -0.07 -0.04 2.71 2.68 3hwbB1 ASP 12 HB3 0.18 0.04 0.24 -0.04 2.70 3.11 3hwbB1 LEU 13 H 0.20 0.22 0.19 -0.55 8.37 8.43 3hwbB1 LEU 13 HA 0.20 0.08 0.92 -0.75 4.35 4.80 3hwbB1 LEU 13 HB2 0.18 -0.13 0.10 -0.04 1.64 1.75 3hwbB1 LEU 13 HB3 0.25 0.04 0.21 -0.04 1.64 2.10 3hwbB1 LEU 13 HG 0.31 0.12 -0.10 -0.04 1.64 1.93 3hwbB1 LEU 13 HD13 0.20 -0.01 -0.04 -0.04 0.93 1.04 3hwbB1 LEU 13 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 3hwbB1 TYR 14 H -0.17 0.57 0.46 -0.55 8.29 8.59 3hwbB1 TYR 14 HA -0.52 0.33 0.97 -0.75 4.56 4.59 3hwbB1 TYR 14 HB2 -0.27 0.02 0.09 -0.04 3.06 2.86 3hwbB1 TYR 14 HB3 -0.10 0.03 -0.13 -0.04 2.98 2.74 3hwbB1 TYR 14 HD2 -0.08 0.05 -0.15 -0.04 7.15 6.93 3hwbB1 TYR 14 HE2 -0.08 -0.05 -0.33 -0.04 6.85 6.35 3hwbB1 GLY 15 H -0.80 0.45 0.25 -0.55 8.43 7.78 3hwbB1 GLY 15 HA2 -0.16 -0.07 0.24 -0.51 4.01 3.52 3hwbB1 GLY 15 HA3 -0.26 0.15 0.49 -0.51 4.01 3.88 3hwbB1 LYS 16 H 0.02 0.21 0.33 -0.55 8.42 8.41 3hwbB1 LYS 16 HA 0.04 0.24 0.99 -0.75 4.32 4.84 3hwbB1 LYS 16 HB2 0.00 0.10 -0.00 -0.04 1.87 1.93 3hwbB1 LYS 16 HB3 -0.04 0.01 -0.07 -0.04 1.79 1.65 3hwbB1 LYS 16 HG2 0.05 -0.09 -0.03 -0.04 1.46 1.36 3hwbB1 LYS 16 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 3hwbB1 LYS 16 HD2 0.05 0.02 -0.16 -0.04 1.69 1.56 3hwbB1 LYS 16 HD3 0.04 0.02 -0.14 -0.04 1.68 1.56 3hwbB1 LYS 16 HE2 0.14 -0.04 -0.11 -0.04 2.99 2.94 3hwbB1 LYS 16 HE3 0.31 -0.01 -0.12 -0.04 2.99 3.13 3hwbB1 ALA 17 H 0.15 0.54 0.36 -0.55 8.40 8.90 3hwbB1 ALA 17 HA -0.00 0.15 1.10 -0.75 4.34 4.84 3hwbB1 ALA 17 HB3 0.09 -0.01 0.13 -0.04 1.41 1.59 3hwbB1 VAL 18 H -0.24 0.70 0.35 -0.55 8.24 8.49 3hwbB1 VAL 18 HA -0.09 0.26 1.05 -0.75 4.13 4.59 3hwbB1 VAL 18 HB -1.09 0.02 0.24 -0.04 2.12 1.25 3hwbB1 VAL 18 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 3hwbB1 VAL 18 HG23 -0.24 0.00 -0.20 -0.04 0.95 0.48 3hwbB1 GLY 19 H -0.04 0.73 0.33 -0.55 8.43 8.90 3hwbB1 GLY 19 HA2 -0.02 0.04 0.71 -0.51 4.01 4.23 3hwbB1 GLY 19 HA3 -0.01 0.01 0.46 -0.51 4.01 3.96 3hwbB1 LEU 20 H 0.01 0.23 0.17 -0.55 8.37 8.23 3hwbB1 LEU 20 HA 0.05 0.27 0.94 -0.75 4.35 4.86 3hwbB1 LEU 20 HB2 0.10 -0.04 -0.19 -0.04 1.64 1.47 3hwbB1 LEU 20 HB3 0.12 0.17 -0.20 -0.04 1.64 1.69 3hwbB1 LEU 20 HG 0.29 -0.06 -0.31 -0.04 1.64 1.51 3hwbB1 LEU 20 HD13 0.28 0.02 -0.24 -0.04 0.93 0.94 3hwbB1 LEU 20 HD23 0.35 0.06 -0.09 -0.04 0.89 1.17 3hwbB1 HIS 21 H 0.18 0.72 0.39 -0.55 8.41 9.16 3hwbB1 HIS 21 HA -0.02 0.06 0.95 -0.75 4.63 4.87 3hwbB1 HIS 21 HB2 -0.04 -0.02 -0.12 -0.04 3.26 3.05 3hwbB1 HIS 21 HB3 -0.08 -0.02 0.07 -0.04 3.20 3.13 3hwbB1 HIS 21 HD2 -1.93 -0.06 -0.34 -0.04 6.97 4.59 3hwbB1 HIS 21 HE1 -0.10 -0.04 -0.07 -0.04 7.75 7.51 3hwbB1 TYR 22 H -0.50 0.82 0.34 -0.55 8.29 8.40 3hwbB1 TYR 22 HA 0.03 0.23 1.05 -0.75 4.56 5.12 3hwbB1 TYR 22 HB2 -0.17 0.01 -0.09 -0.04 3.06 2.76 3hwbB1 TYR 22 HB3 -0.01 0.16 -0.22 -0.04 2.98 2.87 3hwbB1 TYR 22 HD2 0.05 -0.07 -0.72 -0.04 7.15 6.38 3hwbB1 TYR 22 HE2 0.15 0.01 -0.17 -0.04 6.85 6.80 3hwbB1 PHE 23 H 0.26 0.92 0.45 -0.55 8.34 9.42 3hwbB1 PHE 23 HA 0.15 0.13 1.04 -0.75 4.62 5.18 3hwbB1 PHE 23 HB2 0.10 -0.05 0.20 -0.04 3.15 3.36 3hwbB1 PHE 23 HB3 0.09 0.00 0.04 -0.04 3.06 3.15 3hwbB1 PHE 23 HD2 0.14 0.03 -0.05 -0.04 7.28 7.35 3hwbB1 PHE 23 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.34 3hwbB1 PHE 23 HZ -0.10 0.00 -0.06 -0.04 7.32 7.12 3hwbB1 SER 24 H 0.18 0.30 0.21 -0.55 8.46 8.60 3hwbB1 SER 24 HA 0.14 0.17 0.76 -0.75 4.49 4.81 3hwbB1 SER 24 HB2 0.09 -0.03 -0.27 -0.04 3.95 3.70 3hwbB1 SER 24 HB3 0.08 -0.09 0.04 -0.04 3.93 3.92 3hwbB1 LYS 25 H 0.08 0.15 0.16 -0.55 8.42 8.25 3hwbB1 LYS 25 HA 0.07 0.11 0.60 -0.75 4.32 4.34 3hwbB1 LYS 25 HB2 0.06 0.02 0.16 -0.04 1.87 2.07 3hwbB1 LYS 25 HB3 0.05 -0.05 0.10 -0.04 1.79 1.85 3hwbB1 LYS 25 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 3hwbB1 LYS 25 HG3 0.05 0.03 0.09 -0.04 1.46 1.58 3hwbB1 LYS 25 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 3hwbB1 LYS 25 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 3hwbB1 LYS 25 HE2 0.04 0.02 0.04 -0.04 2.99 3.05 3hwbB1 LYS 25 HE3 0.05 -0.03 0.06 -0.04 2.99 3.03 3hwbB1 GLY 26 H 0.05 0.14 0.20 -0.55 8.43 8.27 3hwbB1 GLY 26 HA2 0.03 0.08 0.34 -0.51 4.01 3.95 3hwbB1 GLY 26 HA3 0.03 0.00 0.54 -0.51 4.01 4.08 3hwbB1 ASN 27 H 0.02 0.12 0.12 -0.55 8.53 8.24 3hwbB1 ASN 27 HA 0.03 0.20 0.65 -0.75 4.76 4.88 3hwbB1 ASN 27 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 3hwbB1 ASN 27 HB3 0.01 0.08 0.14 -0.04 2.79 2.98 3hwbB1 ASN 27 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 3hwbB1 ASN 27 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 3hwbB1 GLY 28 H 0.03 0.03 -0.38 -0.55 8.43 7.55 3hwbB1 GLY 28 HA2 0.03 -0.07 0.15 -0.51 4.01 3.61 3hwbB1 GLY 28 HA3 0.01 0.20 0.57 -0.51 4.01 4.28 3hwbB1 GLU 29 H 0.01 -0.14 0.12 -0.55 8.60 8.04 3hwbB1 GLU 29 HA -0.01 0.23 0.64 -0.75 4.29 4.40 3hwbB1 GLU 29 HB2 -0.01 0.06 -0.34 -0.04 2.09 1.76 3hwbB1 GLU 29 HB3 -0.01 -0.07 -0.03 -0.04 1.99 1.84 3hwbB1 GLU 29 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 3hwbB1 GLU 29 HG3 -0.03 0.07 0.07 -0.04 2.34 2.41 3hwbB1 ASN 30 H 0.01 -0.02 0.13 -0.55 8.53 8.10 3hwbB1 ASN 30 HA -0.01 0.36 0.89 -0.75 4.76 5.24 3hwbB1 ASN 30 HB2 -0.00 0.02 0.02 -0.04 2.88 2.88 3hwbB1 ASN 30 HB3 0.01 -0.04 0.17 -0.04 2.79 2.89 3hwbB1 ASN 30 HD21 0.03 0.13 0.08 -0.04 7.03 7.22 3hwbB1 ASN 30 HD22 0.02 -0.05 0.12 -0.04 7.74 7.79 3hwbB1 SER 31 H 0.02 0.11 -0.29 -0.55 8.46 7.75 3hwbB1 SER 31 HA 0.04 0.21 0.85 -0.75 4.49 4.84 3hwbB1 SER 31 HB2 0.06 0.03 -0.05 -0.04 3.95 3.95 3hwbB1 SER 31 HB3 0.05 -0.00 -0.07 -0.04 3.93 3.87 3hwbB1 TYR 32 H 0.09 0.24 0.01 -0.55 8.29 8.08 3hwbB1 TYR 32 HA -0.08 0.17 0.42 -0.75 4.56 4.32 3hwbB1 TYR 32 HB2 -0.18 0.08 0.06 -0.04 3.06 2.98 3hwbB1 TYR 32 HB3 -0.28 -0.10 0.13 -0.04 2.98 2.70 3hwbB1 TYR 32 HD2 -0.54 0.03 -0.06 -0.04 7.15 6.53 3hwbB1 TYR 32 HE2 -0.79 -0.03 -0.10 -0.04 6.85 5.89 3hwbB1 GLY 33 H 0.02 -0.01 -0.04 -0.55 8.43 7.86 3hwbB1 GLY 33 HA2 -0.09 0.25 0.73 -0.51 4.01 4.39 3hwbB1 GLY 33 HA3 0.18 -0.00 0.14 -0.51 4.01 3.83 3hwbB1 GLY 34 H 0.08 -0.15 -0.22 -0.55 8.43 7.60 3hwbB1 GLY 34 HA2 0.05 -0.06 0.07 -0.51 4.01 3.56 3hwbB1 GLY 34 HA3 0.06 0.30 0.61 -0.51 4.01 4.46 3hwbB1 ASN 35 H 0.01 0.34 0.06 -0.55 8.53 8.39 3hwbB1 ASN 35 HA 0.05 0.12 0.56 -0.75 4.76 4.73 3hwbB1 ASN 35 HB2 0.07 -0.11 -0.31 -0.04 2.88 2.48 3hwbB1 ASN 35 HB3 0.03 0.02 -0.21 -0.04 2.79 2.59 3hwbB1 ASN 35 HD21 0.07 -0.03 -0.03 -0.04 7.03 7.00 3hwbB1 ASN 35 HD22 0.04 -0.00 -0.26 -0.04 7.74 7.48 3hwbB1 GLY 36 H -0.29 0.55 0.27 -0.55 8.43 8.41 3hwbB1 GLY 36 HA2 -0.24 0.01 0.35 -0.51 4.01 3.62 3hwbB1 GLY 36 HA3 -0.16 0.22 0.93 -0.51 4.01 4.48 3hwbB1 ASP 37 H -0.14 0.17 0.21 -0.55 8.40 8.09 3hwbB1 ASP 37 HA -0.18 0.08 0.79 -0.75 4.63 4.57 3hwbB1 ASP 37 HB2 0.06 -0.02 0.18 -0.04 2.71 2.89 3hwbB1 ASP 37 HB3 -0.03 0.06 0.24 -0.04 2.70 2.93 3hwbB1 MET 38 H -0.10 0.57 0.25 -0.55 8.47 8.64 3hwbB1 MET 38 HA -0.14 0.19 0.76 -0.75 4.52 4.58 3hwbB1 MET 38 HB2 -0.33 -0.06 -0.16 -0.04 2.15 1.56 3hwbB1 MET 38 HB3 -0.29 0.01 0.06 -0.04 2.03 1.77 3hwbB1 MET 38 HG2 -0.58 -0.03 -0.59 -0.04 2.63 1.39 3hwbB1 MET 38 HG3 -1.75 -0.01 -0.24 -0.04 2.56 0.52 3hwbB1 MET 38 HE3 -0.29 -0.01 -0.08 -0.04 2.10 1.68 3hwbB1 THR 39 H 0.00 0.06 -0.04 -0.55 8.28 7.76 3hwbB1 THR 39 HA 0.02 0.13 0.74 -0.75 4.39 4.53 3hwbB1 THR 39 HB 0.02 -0.02 -0.04 -0.04 4.32 4.24 3hwbB1 THR 39 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.14 3hwbB1 TYR 40 H -0.16 0.45 0.47 -0.55 8.29 8.50 3hwbB1 TYR 40 HA 0.05 -0.13 0.95 -0.75 4.56 4.67 3hwbB1 TYR 40 HB2 0.02 0.19 0.18 -0.04 3.06 3.41 3hwbB1 TYR 40 HB3 -0.01 0.01 -0.10 -0.04 2.98 2.85 3hwbB1 TYR 40 HD2 0.01 0.17 -0.09 -0.04 7.15 7.20 3hwbB1 TYR 40 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.74 3hwbB1 ALA 41 H 0.25 0.92 0.39 -0.55 8.40 9.42 3hwbB1 ALA 41 HA 0.03 0.27 1.17 -0.75 4.34 5.06 3hwbB1 ALA 41 HB3 0.11 -0.02 0.02 -0.04 1.41 1.47 3hwbB1 ARG 42 H 0.11 0.60 0.47 -0.55 8.46 9.09 3hwbB1 ARG 42 HA 0.18 0.27 1.22 -0.75 4.34 5.25 3hwbB1 ARG 42 HB2 0.07 -0.19 0.21 -0.04 1.90 1.94 3hwbB1 ARG 42 HB3 0.04 0.02 0.11 -0.04 1.80 1.93 3hwbB1 ARG 42 HG2 0.28 -0.03 -0.27 -0.04 1.67 1.61 3hwbB1 ARG 42 HG3 0.18 0.00 -0.06 -0.04 1.67 1.75 3hwbB1 ARG 42 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.09 3hwbB1 ARG 42 HD3 0.04 0.16 0.18 -0.04 3.22 3.56 3hwbB1 LEU 43 H 0.02 0.47 0.38 -0.55 8.37 8.69 3hwbB1 LEU 43 HA -0.05 0.25 0.83 -0.75 4.35 4.63 3hwbB1 LEU 43 HB2 0.19 0.04 -0.14 -0.04 1.64 1.69 3hwbB1 LEU 43 HB3 0.44 -0.06 0.06 -0.04 1.64 2.04 3hwbB1 LEU 43 HG 0.22 0.01 -0.06 -0.04 1.64 1.77 3hwbB1 LEU 43 HD13 0.17 0.02 0.04 -0.04 0.93 1.12 3hwbB1 LEU 43 HD23 0.25 -0.02 -0.07 -0.04 0.89 1.02 3hwbB1 GLY 44 H -0.34 0.63 0.39 -0.55 8.43 8.57 3hwbB1 GLY 44 HA2 -0.24 -0.03 0.49 -0.51 4.01 3.72 3hwbB1 GLY 44 HA3 -0.70 0.11 0.63 -0.51 4.01 3.53 3hwbB1 PHE 45 H -0.23 0.25 0.37 -0.55 8.34 8.18 3hwbB1 PHE 45 HA 0.06 0.36 1.18 -0.75 4.62 5.46 3hwbB1 PHE 45 HB2 0.12 -0.05 0.00 -0.04 3.15 3.18 3hwbB1 PHE 45 HB3 0.13 0.00 -0.02 -0.04 3.06 3.13 3hwbB1 PHE 45 HD2 0.22 -0.00 -0.08 -0.04 7.28 7.38 3hwbB1 PHE 45 HE2 -0.09 0.02 -0.09 -0.04 7.38 7.17 3hwbB1 PHE 45 HZ -0.05 0.01 -0.07 -0.04 7.32 7.17 3hwbB1 LYS 46 H 0.36 0.60 0.26 -0.55 8.42 9.09 3hwbB1 LYS 46 HA 0.15 0.14 0.99 -0.75 4.32 4.85 3hwbB1 LYS 46 HB2 0.22 0.01 -0.05 -0.04 1.87 2.01 3hwbB1 LYS 46 HB3 0.14 0.01 0.22 -0.04 1.79 2.11 3hwbB1 LYS 46 HG2 0.06 0.03 -0.15 -0.04 1.46 1.36 3hwbB1 LYS 46 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.41 3hwbB1 LYS 46 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 3hwbB1 LYS 46 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.49 3hwbB1 LYS 46 HE2 -0.04 -0.03 -0.10 -0.04 2.99 2.78 3hwbB1 LYS 46 HE3 -0.24 0.02 -0.09 -0.04 2.99 2.64 3hwbB1 GLY 47 H 0.28 0.56 0.29 -0.55 8.43 9.02 3hwbB1 GLY 47 HA2 0.17 0.19 0.91 -0.51 4.01 4.76 3hwbB1 GLY 47 HA3 0.19 -0.03 0.41 -0.51 4.01 4.07 3hwbB1 GLU 48 H 0.12 0.63 0.43 -0.55 8.60 9.23 3hwbB1 GLU 48 HA 0.17 0.16 0.92 -0.75 4.29 4.78 3hwbB1 GLU 48 HB2 0.10 0.04 -0.20 -0.04 2.09 1.98 3hwbB1 GLU 48 HB3 0.08 -0.02 0.08 -0.04 1.99 2.09 3hwbB1 GLU 48 HG2 0.10 0.00 -0.18 -0.04 2.34 2.22 3hwbB1 GLU 48 HG3 0.15 0.01 -0.02 -0.04 2.34 2.43 3hwbB1 THR 49 H 0.12 0.83 0.44 -0.55 8.28 9.12 3hwbB1 THR 49 HA 0.08 0.30 1.15 -0.75 4.39 5.16 3hwbB1 THR 49 HB 0.08 -0.06 -0.06 -0.04 4.32 4.24 3hwbB1 THR 49 HG23 0.07 -0.02 0.01 -0.04 1.22 1.24 3hwbB1 GLN 50 H 0.06 0.67 0.31 -0.55 8.47 8.96 3hwbB1 GLN 50 HA 0.07 0.06 0.95 -0.75 4.36 4.69 3hwbB1 GLN 50 HB2 0.05 -0.01 0.27 -0.04 2.15 2.42 3hwbB1 GLN 50 HB3 0.05 0.12 0.08 -0.04 2.02 2.23 3hwbB1 GLN 50 HG2 0.05 -0.01 0.03 -0.04 2.40 2.44 3hwbB1 GLN 50 HG3 0.05 -0.02 0.02 -0.04 2.39 2.39 3hwbB1 GLN 50 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 3hwbB1 GLN 50 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 3hwbB1 ILE 51 H 0.08 0.31 0.33 -0.55 8.25 8.42 3hwbB1 ILE 51 HA 0.05 0.08 0.51 -0.75 4.18 4.07 3hwbB1 ILE 51 HB 0.08 -0.04 0.02 -0.04 1.89 1.91 3hwbB1 ILE 51 HG12 0.05 0.02 -0.02 -0.04 1.49 1.50 3hwbB1 ILE 51 HG13 0.07 0.01 0.01 -0.04 1.21 1.26 3hwbB1 ILE 51 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 3hwbB1 ILE 51 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 3hwbB1 ASN 52 H 0.08 0.23 0.08 -0.55 8.53 8.37 3hwbB1 ASN 52 HA 0.05 0.23 0.47 -0.75 4.76 4.76 3hwbB1 ASN 52 HB2 0.06 -0.13 0.23 -0.04 2.88 3.00 3hwbB1 ASN 52 HB3 0.06 0.18 -0.01 -0.04 2.79 2.97 3hwbB1 ASN 52 HD21 0.13 0.02 -0.06 -0.04 7.03 7.08 3hwbB1 ASN 52 HD22 0.07 0.10 -0.11 -0.04 7.74 7.76 3hwbB1 SER 53 H 0.06 0.13 0.15 -0.55 8.46 8.25 3hwbB1 SER 53 HA 0.03 0.16 0.52 -0.75 4.49 4.45 3hwbB1 SER 53 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 3hwbB1 SER 53 HB3 0.04 -0.06 0.16 -0.04 3.93 4.03 3hwbB1 ASP 54 H 0.07 0.03 -0.02 -0.55 8.40 7.93 3hwbB1 ASP 54 HA 0.01 0.28 0.84 -0.75 4.63 5.01 3hwbB1 ASP 54 HB2 -0.14 -0.08 0.24 -0.04 2.71 2.69 3hwbB1 ASP 54 HB3 -0.04 0.10 -0.05 -0.04 2.70 2.67 3hwbB1 LEU 55 H 0.10 0.18 -0.15 -0.55 8.37 7.96 3hwbB1 LEU 55 HA 0.25 0.26 0.99 -0.75 4.35 5.10 3hwbB1 LEU 55 HB2 0.40 0.04 -0.03 -0.04 1.64 2.00 3hwbB1 LEU 55 HB3 0.16 -0.14 0.08 -0.04 1.64 1.70 3hwbB1 LEU 55 HG 0.12 -0.01 -0.21 -0.04 1.64 1.50 3hwbB1 LEU 55 HD13 0.17 0.06 -0.01 -0.04 0.93 1.11 3hwbB1 LEU 55 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 3hwbB1 THR 56 H 0.18 0.93 0.44 -0.55 8.28 9.29 3hwbB1 THR 56 HA 0.12 0.14 1.22 -0.75 4.39 5.11 3hwbB1 THR 56 HB 0.18 -0.07 0.10 -0.04 4.32 4.49 3hwbB1 THR 56 HG23 0.13 0.02 -0.10 -0.04 1.22 1.23 3hwbB1 GLY 57 H 0.12 0.63 0.45 -0.55 8.43 9.07 3hwbB1 GLY 57 HA2 0.04 0.22 1.19 -0.51 4.01 4.94 3hwbB1 GLY 57 HA3 0.06 -0.01 0.44 -0.51 4.01 3.99 3hwbB1 TYR 58 H -0.26 0.79 0.48 -0.55 8.29 8.75 3hwbB1 TYR 58 HA 0.06 0.16 0.95 -0.75 4.56 4.97 3hwbB1 TYR 58 HB2 0.06 0.12 0.13 -0.04 3.06 3.33 3hwbB1 TYR 58 HB3 0.07 -0.03 -0.09 -0.04 2.98 2.89 3hwbB1 TYR 58 HD2 0.09 0.00 -0.28 -0.04 7.15 6.92 3hwbB1 TYR 58 HE2 0.26 -0.02 -0.32 -0.04 6.85 6.73 3hwbB1 GLY 59 H 0.18 0.61 0.30 -0.55 8.43 8.97 3hwbB1 GLY 59 HA2 -0.07 0.16 0.91 -0.51 4.01 4.50 3hwbB1 GLY 59 HA3 0.07 -0.02 0.41 -0.51 4.01 3.96 3hwbB1 GLN 60 H -0.50 0.74 0.41 -0.55 8.47 8.57 3hwbB1 GLN 60 HA -0.22 0.26 1.14 -0.75 4.36 4.79 3hwbB1 GLN 60 HB2 -0.31 -0.04 -0.12 -0.04 2.15 1.64 3hwbB1 GLN 60 HB3 -0.95 -0.07 0.03 -0.04 2.02 0.99 3hwbB1 GLN 60 HG2 -0.08 0.03 -0.12 -0.04 2.40 2.19 3hwbB1 GLN 60 HG3 0.02 0.05 0.16 -0.04 2.39 2.58 3hwbB1 GLN 60 HE21 0.10 -0.01 -0.14 -0.04 6.97 6.88 3hwbB1 GLN 60 HE22 0.13 0.02 -0.19 -0.04 7.69 7.61 3hwbB1 TRP 61 H -0.57 0.62 0.40 -0.55 7.97 7.88 3hwbB1 TRP 61 HA -0.26 0.27 0.74 -0.75 4.62 4.62 3hwbB1 TRP 61 HB2 -0.37 0.00 0.06 -0.04 3.23 2.88 3hwbB1 TRP 61 HB3 -1.31 -0.08 0.15 -0.04 3.23 1.95 3hwbB1 TRP 61 HD1 -0.06 0.03 0.20 -0.04 7.22 7.36 3hwbB1 TRP 61 HE1 0.10 -0.04 -0.02 -0.04 10.20 10.21 3hwbB1 TRP 61 HE3 -0.13 -0.15 0.03 -0.04 7.59 7.29 3hwbB1 TRP 61 HZ2 -0.08 -0.01 -0.08 -0.04 7.44 7.23 3hwbB1 TRP 61 HZ3 0.13 -0.03 -0.14 -0.04 7.13 7.06 3hwbB1 TRP 61 HH2 0.06 0.00 -0.09 -0.04 7.19 7.13 3hwbB1 GLU 62 H -0.67 0.76 0.42 -0.55 8.60 8.56 3hwbB1 GLU 62 HA -0.83 0.21 0.93 -0.75 4.29 3.84 3hwbB1 GLU 62 HB2 -0.12 0.04 -0.21 -0.04 2.09 1.76 3hwbB1 GLU 62 HB3 -0.24 -0.19 0.06 -0.04 1.99 1.58 3hwbB1 GLU 62 HG2 -0.20 0.03 -0.12 -0.04 2.34 2.01 3hwbB1 GLU 62 HG3 -0.14 0.05 -0.02 -0.04 2.34 2.18 3hwbB1 TYR 63 H -0.62 0.57 0.40 -0.55 8.29 8.08 3hwbB1 TYR 63 HA -0.47 0.07 1.19 -0.75 4.56 4.59 3hwbB1 TYR 63 HB2 -0.90 -0.05 -0.04 -0.04 3.06 2.04 3hwbB1 TYR 63 HB3 -0.50 0.01 0.10 -0.04 2.98 2.55 3hwbB1 TYR 63 HD2 -0.79 -0.06 -0.26 -0.04 7.15 6.00 3hwbB1 TYR 63 HE2 -0.35 -0.01 -0.15 -0.04 6.85 6.30 3hwbB1 ASN 64 H -0.86 0.74 0.38 -0.55 8.53 8.24 3hwbB1 ASN 64 HA -0.07 0.19 1.13 -0.75 4.76 5.25 3hwbB1 ASN 64 HB2 -0.23 -0.07 0.02 -0.04 2.88 2.55 3hwbB1 ASN 64 HB3 -0.34 -0.03 0.23 -0.04 2.79 2.61 3hwbB1 ASN 64 HD21 -0.17 -0.05 -0.06 -0.04 7.03 6.71 3hwbB1 ASN 64 HD22 -0.20 0.05 0.05 -0.04 7.74 7.61 3hwbB1 PHE 65 H 0.28 0.63 0.36 -0.55 8.34 9.06 3hwbB1 PHE 65 HA 0.18 0.09 0.87 -0.75 4.62 5.01 3hwbB1 PHE 65 HB2 0.12 0.01 0.06 -0.04 3.15 3.30 3hwbB1 PHE 65 HB3 0.11 0.04 -0.02 -0.04 3.06 3.14 3hwbB1 PHE 65 HD2 0.13 0.04 -0.10 -0.04 7.28 7.31 3hwbB1 PHE 65 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 3hwbB1 PHE 65 HZ -0.15 -0.02 -0.08 -0.04 7.32 7.03 3hwbB1 GLN 66 H 0.20 0.22 0.15 -0.55 8.47 8.49 3hwbB1 GLN 66 HA 0.15 0.11 1.08 -0.75 4.36 4.95 3hwbB1 GLN 66 HB2 0.06 0.13 0.13 -0.04 2.15 2.43 3hwbB1 GLN 66 HB3 0.05 -0.13 0.05 -0.04 2.02 1.94 3hwbB1 GLN 66 HG2 0.01 0.10 -0.31 -0.04 2.40 2.15 3hwbB1 GLN 66 HG3 -0.01 0.06 0.02 -0.04 2.39 2.42 3hwbB1 GLN 66 HE21 0.00 0.02 -0.14 -0.04 6.97 6.81 3hwbB1 GLN 66 HE22 0.01 -0.08 -0.03 -0.04 7.69 7.55 3hwbB1 GLY 67 H 0.11 0.57 0.30 -0.55 8.43 8.85 3hwbB1 GLY 67 HA2 0.06 0.18 0.73 -0.51 4.01 4.47 3hwbB1 GLY 67 HA3 0.05 -0.04 0.19 -0.51 4.01 3.70 3hwbB1 ASN 68 H 0.04 0.17 0.02 -0.55 8.53 8.22 3hwbB1 ASN 68 HA 0.01 0.12 0.74 -0.75 4.76 4.88 3hwbB1 ASN 68 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 3hwbB1 ASN 68 HB3 -0.01 -0.22 -0.06 -0.04 2.79 2.46 3hwbB1 ASN 68 HD21 -0.06 -0.04 -0.04 -0.04 7.03 6.85 3hwbB1 ASN 68 HD22 -0.08 0.30 0.11 -0.04 7.74 8.03 3hwbB1 ASN 69 H 0.03 0.13 -0.34 -0.55 8.53 7.80 3hwbB1 ASN 69 HA 0.01 0.08 0.85 -0.75 4.76 4.94 3hwbB1 ASN 69 HB2 0.04 0.09 0.08 -0.04 2.88 3.05 3hwbB1 ASN 69 HB3 0.02 0.12 0.06 -0.04 2.79 2.95 3hwbB1 ASN 69 HD21 -0.01 -0.08 -0.02 -0.04 7.03 6.88 3hwbB1 ASN 69 HD22 -0.00 -0.08 0.09 -0.04 7.74 7.71 3hwbB1 SER 70 H 0.01 0.05 0.08 -0.55 8.46 8.05 3hwbB1 SER 70 HA 0.01 0.18 0.42 -0.75 4.49 4.35 3hwbB1 SER 70 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 3hwbB1 SER 70 HB3 0.01 0.11 0.09 -0.04 3.93 4.09 3hwbB1 GLU 71 H 0.01 0.13 0.12 -0.55 8.60 8.32 3hwbB1 GLU 71 HA 0.02 0.20 0.52 -0.75 4.29 4.28 3hwbB1 GLU 71 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 3hwbB1 GLU 71 HB3 0.01 0.03 0.17 -0.04 1.99 2.15 3hwbB1 GLU 71 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 3hwbB1 GLU 71 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3hwbB1 GLY 72 H 0.01 -0.08 -0.59 -0.55 8.43 7.23 3hwbB1 GLY 72 HA2 0.01 0.17 0.41 -0.51 4.01 4.09 3hwbB1 GLY 72 HA3 0.01 -0.09 0.33 -0.51 4.01 3.75 3hwbB1 ALA 73 H 0.01 0.11 0.12 -0.55 8.40 8.09 3hwbB1 ALA 73 HA 0.01 0.22 0.60 -0.75 4.34 4.41 3hwbB1 ALA 73 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3hwbB1 ASP 74 H 0.01 0.01 -0.16 -0.55 8.40 7.71 3hwbB1 ASP 74 HA 0.01 0.20 0.70 -0.75 4.63 4.78 3hwbB1 ASP 74 HB2 -0.00 0.05 0.18 -0.04 2.71 2.90 3hwbB1 ASP 74 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 3hwbB1 ALA 75 H 0.02 0.23 -0.66 -0.55 8.40 7.45 3hwbB1 ALA 75 HA 0.03 0.22 0.32 -0.75 4.34 4.15 3hwbB1 ALA 75 HB3 0.04 0.02 -0.05 -0.04 1.41 1.37 3hwbB1 GLN 76 H 0.03 0.10 -0.16 -0.55 8.47 7.90 3hwbB1 GLN 76 HA 0.07 0.19 0.52 -0.75 4.36 4.39 3hwbB1 GLN 76 HB2 0.03 -0.00 0.05 -0.04 2.15 2.19 3hwbB1 GLN 76 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 3hwbB1 GLN 76 HG2 0.04 -0.04 -0.04 -0.04 2.40 2.32 3hwbB1 GLN 76 HG3 0.04 0.00 0.01 -0.04 2.39 2.40 3hwbB1 GLN 76 HE21 0.10 0.01 -0.08 -0.04 6.97 6.96 3hwbB1 GLN 76 HE22 0.06 -0.01 -0.12 -0.04 7.69 7.58 3hwbB1 THR 77 H 0.02 0.24 -0.66 -0.55 8.28 7.33 3hwbB1 THR 77 HA -0.01 0.03 0.53 -0.75 4.39 4.18 3hwbB1 THR 77 HB -0.01 0.06 0.04 -0.04 4.32 4.38 3hwbB1 THR 77 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 3hwbB1 GLY 78 H -0.04 0.14 0.15 -0.55 8.43 8.13 3hwbB1 GLY 78 HA2 -0.08 -0.01 0.26 -0.51 4.01 3.67 3hwbB1 GLY 78 HA3 -0.06 0.08 0.39 -0.51 4.01 3.90 3hwbB1 ASN 79 H -0.04 0.23 -0.51 -0.55 8.53 7.67 3hwbB1 ASN 79 HA -0.17 0.44 0.93 -0.75 4.76 5.22 3hwbB1 ASN 79 HB2 0.05 0.03 0.08 -0.04 2.88 3.01 3hwbB1 ASN 79 HB3 0.15 -0.05 0.01 -0.04 2.79 2.86 3hwbB1 ASN 79 HD21 0.17 0.13 0.10 -0.04 7.03 7.39 3hwbB1 ASN 79 HD22 0.15 -0.11 0.01 -0.04 7.74 7.76 3hwbB1 LYS 80 H -0.72 0.44 0.32 -0.55 8.42 7.90 3hwbB1 LYS 80 HA -0.34 0.09 0.62 -0.75 4.32 3.93 3hwbB1 LYS 80 HB2 -0.23 0.01 0.00 -0.04 1.87 1.61 3hwbB1 LYS 80 HB3 -0.20 0.09 -0.25 -0.04 1.79 1.39 3hwbB1 LYS 80 HG2 -0.36 -0.08 -0.18 -0.04 1.46 0.81 3hwbB1 LYS 80 HG3 -0.23 0.02 -0.23 -0.04 1.46 0.98 3hwbB1 LYS 80 HD2 -0.16 -0.04 -0.29 -0.04 1.69 1.17 3hwbB1 LYS 80 HD3 -0.21 0.08 -0.64 -0.04 1.68 0.87 3hwbB1 LYS 80 HE2 -0.21 -0.01 -0.08 -0.04 2.99 2.65 3hwbB1 LYS 80 HE3 -0.17 -0.04 -0.12 -0.04 2.99 2.62 3hwbB1 THR 81 H -0.21 0.17 0.12 -0.55 8.28 7.81 3hwbB1 THR 81 HA -0.34 0.11 0.97 -0.75 4.39 4.38 3hwbB1 THR 81 HB 0.02 -0.03 0.12 -0.04 4.32 4.40 3hwbB1 THR 81 HG23 0.16 -0.01 -0.13 -0.04 1.22 1.21 3hwbB1 ARG 82 H -0.37 0.36 0.22 -0.55 8.46 8.12 3hwbB1 ARG 82 HA -0.24 0.08 0.44 -0.75 4.34 3.87 3hwbB1 ARG 82 HB2 -0.25 -0.06 -0.11 -0.04 1.90 1.44 3hwbB1 ARG 82 HB3 -0.20 -0.01 -0.15 -0.04 1.80 1.40 3hwbB1 ARG 82 HG2 -0.22 0.01 -0.12 -0.04 1.67 1.30 3hwbB1 ARG 82 HG3 -0.30 -0.01 -0.16 -0.04 1.67 1.16 3hwbB1 ARG 82 HD2 -0.16 0.04 -0.13 -0.04 3.22 2.92 3hwbB1 ARG 82 HD3 -0.16 -0.01 -0.23 -0.04 3.22 2.78 3hwbB1 LEU 83 H -0.25 0.29 0.21 -0.55 8.37 8.08 3hwbB1 LEU 83 HA -0.03 0.22 0.71 -0.75 4.35 4.50 3hwbB1 LEU 83 HB2 -0.03 -0.09 -0.08 -0.04 1.64 1.40 3hwbB1 LEU 83 HB3 0.24 0.07 -0.07 -0.04 1.64 1.84 3hwbB1 LEU 83 HG -0.10 -0.04 -0.51 -0.04 1.64 0.94 3hwbB1 LEU 83 HD13 0.20 0.00 -0.17 -0.04 0.93 0.92 3hwbB1 LEU 83 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 3hwbB1 ALA 84 H 0.17 0.53 0.14 -0.55 8.40 8.70 3hwbB1 ALA 84 HA 0.12 0.23 0.75 -0.75 4.34 4.69 3hwbB1 ALA 84 HB3 0.19 0.01 0.12 -0.04 1.41 1.69 3hwbB1 PHE 85 H -0.21 0.68 0.39 -0.55 8.34 8.65 3hwbB1 PHE 85 HA -0.03 0.20 0.94 -0.75 4.62 4.98 3hwbB1 PHE 85 HB2 -0.03 0.02 -0.25 -0.04 3.15 2.85 3hwbB1 PHE 85 HB3 -0.06 -0.01 -0.44 -0.04 3.06 2.51 3hwbB1 PHE 85 HD2 0.06 0.04 -0.22 -0.04 7.28 7.12 3hwbB1 PHE 85 HE2 0.18 -0.01 -0.15 -0.04 7.38 7.36 3hwbB1 PHE 85 HZ 0.06 0.02 -0.13 -0.04 7.32 7.23 3hwbB1 ALA 86 H 0.13 0.55 0.41 -0.55 8.40 8.94 3hwbB1 ALA 86 HA -0.06 0.16 1.05 -0.75 4.34 4.74 3hwbB1 ALA 86 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 3hwbB1 GLY 87 H -0.49 0.78 0.44 -0.55 8.43 8.61 3hwbB1 GLY 87 HA2 -0.21 0.17 1.11 -0.51 4.01 4.56 3hwbB1 GLY 87 HA3 -0.54 -0.03 0.33 -0.51 4.01 3.26 3hwbB1 LEU 88 H -0.01 0.73 0.47 -0.55 8.37 9.01 3hwbB1 LEU 88 HA -0.01 0.24 1.24 -0.75 4.35 5.07 3hwbB1 LEU 88 HB2 0.16 -0.02 0.21 -0.04 1.64 1.95 3hwbB1 LEU 88 HB3 0.11 0.01 0.04 -0.04 1.64 1.77 3hwbB1 LEU 88 HG 0.01 -0.04 -0.20 -0.04 1.64 1.37 3hwbB1 LEU 88 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.96 3hwbB1 LEU 88 HD23 0.04 0.00 0.02 -0.04 0.89 0.90 3hwbB1 LYS 89 H 0.25 0.89 0.46 -0.55 8.42 9.47 3hwbB1 LYS 89 HA 0.24 0.21 1.12 -0.75 4.32 5.13 3hwbB1 LYS 89 HB2 0.32 -0.02 -0.01 -0.04 1.87 2.12 3hwbB1 LYS 89 HB3 0.21 -0.04 0.14 -0.04 1.79 2.05 3hwbB1 LYS 89 HG2 0.09 0.04 -0.20 -0.04 1.46 1.35 3hwbB1 LYS 89 HG3 0.08 -0.02 -0.11 -0.04 1.46 1.37 3hwbB1 LYS 89 HD2 0.06 -0.03 -0.09 -0.04 1.69 1.58 3hwbB1 LYS 89 HD3 0.01 0.04 -0.10 -0.04 1.68 1.59 3hwbB1 LYS 89 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 3hwbB1 LYS 89 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.79 3hwbB1 TYR 90 H 0.23 0.59 0.27 -0.55 8.29 8.82 3hwbB1 TYR 90 HA 0.08 0.14 1.19 -0.75 4.56 5.22 3hwbB1 TYR 90 HB2 0.09 -0.02 -0.05 -0.04 3.06 3.04 3hwbB1 TYR 90 HB3 0.10 0.02 0.19 -0.04 2.98 3.25 3hwbB1 TYR 90 HD2 0.07 -0.03 0.06 -0.04 7.15 7.22 3hwbB1 TYR 90 HE2 0.05 -0.04 -0.06 -0.04 6.85 6.76 3hwbB1 ALA 91 H -0.07 0.36 0.16 -0.55 8.40 8.30 3hwbB1 ALA 91 HA -0.10 0.03 0.36 -0.75 4.34 3.88 3hwbB1 ALA 91 HB3 -0.37 0.03 0.09 -0.04 1.41 1.12 3hwbB1 ASP 92 H -0.09 0.16 0.12 -0.55 8.40 8.04 3hwbB1 ASP 92 HA -0.02 0.13 0.82 -0.75 4.63 4.81 3hwbB1 ASP 92 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 3hwbB1 ASP 92 HB3 0.05 0.03 -0.24 -0.04 2.70 2.50 3hwbB1 VAL 93 H 0.04 0.41 -0.12 -0.55 8.24 8.02 3hwbB1 VAL 93 HA 0.40 0.17 0.96 -0.75 4.13 4.90 3hwbB1 VAL 93 HB 0.30 0.10 0.15 -0.04 2.12 2.64 3hwbB1 VAL 93 HG13 0.33 -0.02 0.01 -0.04 0.97 1.25 3hwbB1 VAL 93 HG23 0.16 -0.02 -0.07 -0.04 0.95 0.98 3hwbB1 GLY 94 H 0.07 0.19 0.18 -0.55 8.43 8.33 3hwbB1 GLY 94 HA2 -0.19 -0.02 0.47 -0.51 4.01 3.75 3hwbB1 GLY 94 HA3 -0.12 0.17 0.77 -0.51 4.01 4.32 3hwbB1 SER 95 H -0.21 0.78 0.43 -0.55 8.46 8.92 3hwbB1 SER 95 HA 0.21 0.27 1.24 -0.75 4.49 5.45 3hwbB1 SER 95 HB2 0.28 0.02 -0.07 -0.04 3.95 4.14 3hwbB1 SER 95 HB3 0.10 -0.05 -0.01 -0.04 3.93 3.92 3hwbB1 PHE 96 H 0.33 0.72 0.41 -0.55 8.34 9.24 3hwbB1 PHE 96 HA 0.20 0.38 1.18 -0.75 4.62 5.62 3hwbB1 PHE 96 HB2 0.27 -0.01 -0.01 -0.04 3.15 3.36 3hwbB1 PHE 96 HB3 0.15 -0.01 0.19 -0.04 3.06 3.36 3hwbB1 PHE 96 HD2 0.16 -0.01 -0.10 -0.04 7.28 7.28 3hwbB1 PHE 96 HE2 0.10 -0.02 -0.08 -0.04 7.38 7.34 3hwbB1 PHE 96 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 3hwbB1 ASP 97 H -0.25 0.60 0.36 -0.55 8.40 8.56 3hwbB1 ASP 97 HA -0.28 0.21 1.00 -0.75 4.63 4.81 3hwbB1 ASP 97 HB2 0.22 0.00 -0.19 -0.04 2.71 2.71 3hwbB1 ASP 97 HB3 0.22 -0.05 -0.22 -0.04 2.70 2.61 3hwbB1 TYR 98 H -0.02 0.57 0.37 -0.55 8.29 8.66 3hwbB1 TYR 98 HA -0.10 0.45 1.04 -0.75 4.56 5.20 3hwbB1 TYR 98 HB2 -0.18 -0.01 -0.05 -0.04 3.06 2.78 3hwbB1 TYR 98 HB3 -0.06 0.01 0.12 -0.04 2.98 3.01 3hwbB1 TYR 98 HD2 0.04 0.01 -0.26 -0.04 7.15 6.90 3hwbB1 TYR 98 HE2 0.05 0.05 -0.13 -0.04 6.85 6.77 3hwbB1 GLY 99 H -0.73 0.28 0.28 -0.55 8.43 7.72 3hwbB1 GLY 99 HA2 -0.48 -0.01 0.43 -0.51 4.01 3.44 3hwbB1 GLY 99 HA3 -0.08 0.29 1.07 -0.51 4.01 4.78 3hwbB1 ARG 100 H -0.00 0.85 0.32 -0.55 8.46 9.08 3hwbB1 ARG 100 HA -0.13 0.23 1.01 -0.75 4.34 4.70 3hwbB1 ARG 100 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.81 3hwbB1 ARG 100 HB3 0.01 -0.12 0.13 -0.04 1.80 1.78 3hwbB1 ARG 100 HG2 -0.11 0.07 -0.28 -0.04 1.67 1.31 3hwbB1 ARG 100 HG3 -0.14 0.03 -0.36 -0.04 1.67 1.16 3hwbB1 ARG 100 HD2 -0.08 -0.11 -0.13 -0.04 3.22 2.85 3hwbB1 ARG 100 HD3 -0.08 -0.01 -0.35 -0.04 3.22 2.74 3hwbB1 ASN 101 H -0.16 0.69 0.27 -0.55 8.53 8.78 3hwbB1 ASN 101 HA -0.18 0.07 0.61 -0.75 4.76 4.50 3hwbB1 ASN 101 HB2 -0.39 -0.06 -0.53 -0.04 2.88 1.86 3hwbB1 ASN 101 HB3 -0.22 0.11 -0.19 -0.04 2.79 2.44 3hwbB1 ASN 101 HD21 -1.01 -0.02 -0.15 -0.04 7.03 5.82 3hwbB1 ASN 101 HD22 -0.89 -0.02 -0.22 -0.04 7.74 6.57 3hwbB1 TYR 102 H 0.02 0.10 0.01 -0.55 8.29 7.87 3hwbB1 TYR 102 HA -0.17 0.05 0.25 -0.75 4.56 3.93 3hwbB1 TYR 102 HB2 -0.12 -0.02 -0.06 -0.04 3.06 2.81 3hwbB1 TYR 102 HB3 -0.14 0.07 -0.18 -0.04 2.98 2.69 3hwbB1 TYR 102 HD2 -0.66 -0.02 -0.13 -0.04 7.15 6.30 3hwbB1 TYR 102 HE2 -0.43 0.03 -0.13 -0.04 6.85 6.28 3hwbB1 GLY 103 H 0.09 0.34 -0.08 -0.55 8.43 8.23 3hwbB1 GLY 103 HA2 0.13 0.09 0.43 -0.51 4.01 4.16 3hwbB1 GLY 103 HA3 0.18 0.10 0.27 -0.51 4.01 4.04 3hwbB1 VAL 104 H 0.29 0.14 0.10 -0.55 8.24 8.22 3hwbB1 VAL 104 HA 0.12 0.16 0.35 -0.75 4.13 4.00 3hwbB1 VAL 104 HB 0.06 0.04 -0.22 -0.04 2.12 1.96 3hwbB1 VAL 104 HG13 0.09 0.02 -0.24 -0.04 0.97 0.79 3hwbB1 VAL 104 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.92 3hwbB1 VAL 105 H 0.20 0.33 -0.18 -0.55 8.24 8.04 3hwbB1 VAL 105 HA 0.07 0.10 0.52 -0.75 4.13 4.07 3hwbB1 VAL 105 HB 0.17 0.11 -0.42 -0.04 2.12 1.94 3hwbB1 VAL 105 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.72 3hwbB1 VAL 105 HG23 0.06 -0.01 -0.21 -0.04 0.95 0.75 3hwbB1 TYR 106 H 0.26 0.34 -0.45 -0.55 8.29 7.90 3hwbB1 TYR 106 HA 0.05 -0.00 0.44 -0.75 4.56 4.29 3hwbB1 TYR 106 HB2 0.15 0.12 -0.15 -0.04 3.06 3.14 3hwbB1 TYR 106 HB3 0.10 0.18 -0.17 -0.04 2.98 3.05 3hwbB1 TYR 106 HD2 -0.05 0.14 -0.14 -0.04 7.15 7.06 3hwbB1 TYR 106 HE2 -0.18 0.05 -0.11 -0.04 6.85 6.57 3hwbB1 ASP 107 H 0.12 0.25 -0.61 -0.55 8.40 7.61 3hwbB1 ASP 107 HA 0.05 0.10 0.32 -0.75 4.63 4.35 3hwbB1 ASP 107 HB2 0.05 0.19 -0.07 -0.04 2.71 2.84 3hwbB1 ASP 107 HB3 0.06 -0.02 -0.08 -0.04 2.70 2.61 3hwbB1 ALA 108 H -0.03 0.25 -0.70 -0.55 8.40 7.38 3hwbB1 ALA 108 HA -0.36 0.18 0.66 -0.75 4.34 4.06 3hwbB1 ALA 108 HB3 -0.09 0.01 -0.17 -0.04 1.41 1.11 3hwbB1 LEU 109 H -0.10 0.48 0.07 -0.55 8.37 8.28 3hwbB1 LEU 109 HA -0.10 0.06 0.41 -0.75 4.35 3.97 3hwbB1 LEU 109 HB2 -0.05 0.10 -0.04 -0.04 1.64 1.61 3hwbB1 LEU 109 HB3 -0.06 -0.08 -0.08 -0.04 1.64 1.37 3hwbB1 LEU 109 HG -0.05 0.07 -0.15 -0.04 1.64 1.48 3hwbB1 LEU 109 HD13 0.03 -0.02 -0.32 -0.04 0.93 0.58 3hwbB1 LEU 109 HD23 -0.09 -0.02 -0.19 -0.04 0.89 0.54 3hwbB1 GLY 110 H -0.38 0.55 -0.31 -0.55 8.43 7.75 3hwbB1 GLY 110 HA2 -0.59 0.04 0.39 -0.51 4.01 3.34 3hwbB1 GLY 110 HA3 -0.68 0.16 0.17 -0.51 4.01 3.15 3hwbB1 TYR 111 H 0.13 0.20 -0.82 -0.55 8.29 7.25 3hwbB1 TYR 111 HA 0.01 0.12 0.27 -0.75 4.56 4.21 3hwbB1 TYR 111 HB2 -0.05 0.21 -0.08 -0.04 3.06 3.11 3hwbB1 TYR 111 HB3 -0.03 -0.07 -0.24 -0.04 2.98 2.60 3hwbB1 TYR 111 HD2 -0.05 -0.07 -0.33 -0.04 7.15 6.66 3hwbB1 TYR 111 HE2 -0.01 0.07 -0.24 -0.04 6.85 6.63 3hwbB1 THR 112 H 0.06 0.20 -0.35 -0.55 8.28 7.64 3hwbB1 THR 112 HA 0.14 0.22 0.57 -0.75 4.39 4.56 3hwbB1 THR 112 HB 0.04 -0.08 -0.09 -0.04 4.32 4.15 3hwbB1 THR 112 HG23 0.06 0.01 -0.38 -0.04 1.22 0.86 3hwbB1 ASP 113 H -0.02 0.18 -0.38 -0.55 8.40 7.63 3hwbB1 ASP 113 HA 0.03 -0.06 0.36 -0.75 4.63 4.21 3hwbB1 ASP 113 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.62 3hwbB1 ASP 113 HB3 -0.05 0.06 0.09 -0.04 2.70 2.76 3hwbB1 MET 114 H 0.02 0.29 -0.07 -0.55 8.47 8.17 3hwbB1 MET 114 HA -0.07 0.22 0.57 -0.75 4.52 4.48 3hwbB1 MET 114 HB2 -0.04 -0.03 -0.27 -0.04 2.15 1.78 3hwbB1 MET 114 HB3 -0.25 -0.03 -0.04 -0.04 2.03 1.67 3hwbB1 MET 114 HG2 -0.06 0.03 -0.80 -0.04 2.63 1.76 3hwbB1 MET 114 HG3 -0.41 -0.01 -0.26 -0.04 2.56 1.84 3hwbB1 MET 114 HE3 -0.45 -0.02 -0.12 -0.04 2.10 1.47 3hwbB1 LEU 115 H 0.02 0.06 -0.07 -0.55 8.37 7.83 3hwbB1 LEU 115 HA 0.01 0.14 0.36 -0.75 4.35 4.11 3hwbB1 LEU 115 HB2 0.08 0.34 -0.31 -0.04 1.64 1.71 3hwbB1 LEU 115 HB3 0.08 -0.12 -0.16 -0.04 1.64 1.40 3hwbB1 LEU 115 HG 0.08 0.02 -0.04 -0.04 1.64 1.66 3hwbB1 LEU 115 HD13 0.17 -0.04 -0.19 -0.04 0.93 0.83 3hwbB1 LEU 115 HD23 0.08 0.02 -0.18 -0.04 0.89 0.77 3hwbB1 PRO 116 HA -0.32 0.13 0.16 -0.51 4.44 3.90 3hwbB1 PRO 116 HB2 -0.18 -0.01 -0.26 -0.04 2.28 1.79 3hwbB1 PRO 116 HB3 -0.11 0.04 -0.10 -0.04 2.02 1.81 3hwbB1 PRO 116 HG2 0.04 -0.09 -0.08 -0.04 2.03 1.86 3hwbB1 PRO 116 HG3 0.05 0.02 -0.11 -0.04 2.03 1.95 3hwbB1 PRO 116 HD2 0.03 0.00 0.06 -0.04 3.68 3.73 3hwbB1 PRO 116 HD3 -0.00 0.24 0.04 -0.04 3.65 3.89 3hwbB1 GLU 117 H -0.13 -0.16 -0.55 -0.55 8.60 7.21 3hwbB1 GLU 117 HA -0.29 0.22 0.57 -0.75 4.29 4.04 3hwbB1 GLU 117 HB2 -0.09 0.06 -0.29 -0.04 2.09 1.74 3hwbB1 GLU 117 HB3 -0.44 -0.16 -0.11 -0.04 1.99 1.24 3hwbB1 GLU 117 HG2 -0.53 -0.06 -0.17 -0.04 2.34 1.53 3hwbB1 GLU 117 HG3 -1.42 -0.01 -0.37 -0.04 2.34 0.49 3hwbB1 PHE 118 H 0.02 -0.12 -0.13 -0.55 8.34 7.55 3hwbB1 PHE 118 HA 0.06 0.30 0.52 -0.75 4.62 4.75 3hwbB1 PHE 118 HB2 0.03 -0.06 -0.02 -0.04 3.15 3.06 3hwbB1 PHE 118 HB3 0.19 -0.08 0.05 -0.04 3.06 3.18 3hwbB1 PHE 118 HD2 0.02 0.01 -0.15 -0.04 7.28 7.12 3hwbB1 PHE 118 HE2 -0.01 0.09 -0.14 -0.04 7.38 7.27 3hwbB1 PHE 118 HZ -0.80 0.02 -0.22 -0.04 7.32 6.27 3hwbB1 GLY 119 H 0.37 0.03 -0.04 -0.55 8.43 8.24 3hwbB1 GLY 119 HA2 0.24 -0.08 0.26 -0.51 4.01 3.91 3hwbB1 GLY 119 HA3 0.15 0.12 0.38 -0.51 4.01 4.14 3hwbB1 GLY 120 H 0.05 0.09 -0.01 -0.55 8.43 8.02 3hwbB1 GLY 120 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 3hwbB1 GLY 120 HA3 0.04 0.22 0.36 -0.51 4.01 4.12 3hwbB1 ASP 121 H 0.01 0.00 -0.17 -0.55 8.40 7.70 3hwbB1 ASP 121 HA -0.13 0.24 0.16 -0.75 4.63 4.15 3hwbB1 ASP 121 HB2 0.00 -0.08 -0.07 -0.04 2.71 2.52 3hwbB1 ASP 121 HB3 -0.03 0.09 -0.11 -0.04 2.70 2.61 3hwbB1 THR 122 H -0.11 -0.02 -0.32 -0.55 8.28 7.28 3hwbB1 THR 122 HA -0.16 0.14 0.37 -0.75 4.39 4.00 3hwbB1 THR 122 HB 0.01 0.02 -0.05 -0.04 4.32 4.25 3hwbB1 THR 122 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 3hwbB1 ALA 123 H -0.10 0.21 -0.70 -0.55 8.40 7.27 3hwbB1 ALA 123 HA 0.12 0.06 0.41 -0.75 4.34 4.19 3hwbB1 ALA 123 HB3 0.23 0.04 -0.01 -0.04 1.41 1.62 3hwbB1 TYR 124 H 0.18 0.32 -0.35 -0.55 8.29 7.89 3hwbB1 TYR 124 HA 0.02 0.09 0.32 -0.75 4.56 4.24 3hwbB1 TYR 124 HB2 0.06 -0.06 -0.03 -0.04 3.06 2.98 3hwbB1 TYR 124 HB3 0.02 0.11 -0.11 -0.04 2.98 2.96 3hwbB1 TYR 124 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 3hwbB1 TYR 124 HE2 0.01 -0.11 -0.05 -0.04 6.85 6.67 3hwbB1 SER 125 H 0.07 0.15 0.07 -0.55 8.46 8.20 3hwbB1 SER 125 HA -0.06 -0.14 0.48 -0.75 4.49 4.02 3hwbB1 SER 125 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 3hwbB1 SER 125 HB3 -0.10 0.06 -0.01 -0.04 3.93 3.83 3hwbB1 ASP 126 H -0.10 0.35 0.06 -0.55 8.40 8.16 3hwbB1 ASP 126 HA -0.12 0.01 0.26 -0.75 4.63 4.02 3hwbB1 ASP 126 HB2 -0.07 0.12 -0.06 -0.04 2.71 2.65 3hwbB1 ASP 126 HB3 -0.11 0.04 0.25 -0.04 2.70 2.85 3hwbB1 ASP 127 H -0.02 0.02 -0.43 -0.55 8.40 7.43 3hwbB1 ASP 127 HA -0.07 0.35 0.77 -0.75 4.63 4.93 3hwbB1 ASP 127 HB2 0.12 0.12 -0.42 -0.04 2.71 2.49 3hwbB1 ASP 127 HB3 0.19 -0.13 0.01 -0.04 2.70 2.73 3hwbB1 PHE 128 H -0.42 0.32 -0.21 -0.55 8.34 7.47 3hwbB1 PHE 128 HA -0.32 0.11 0.27 -0.75 4.62 3.92 3hwbB1 PHE 128 HB2 0.03 -0.01 -0.14 -0.04 3.15 2.99 3hwbB1 PHE 128 HB3 -0.01 -0.01 -0.10 -0.04 3.06 2.90 3hwbB1 PHE 128 HD2 -0.06 -0.02 -0.18 -0.04 7.28 6.97 3hwbB1 PHE 128 HE2 -0.25 0.10 0.01 -0.04 7.38 7.20 3hwbB1 PHE 128 HZ -0.28 -0.03 0.04 -0.04 7.32 7.01 3hwbB1 PHE 129 H 0.29 0.26 0.34 -0.55 8.34 8.68 3hwbB1 PHE 129 HA 0.07 0.22 0.87 -0.75 4.62 5.03 3hwbB1 PHE 129 HB2 0.05 0.10 -0.05 -0.04 3.15 3.21 3hwbB1 PHE 129 HB3 0.05 -0.27 0.06 -0.04 3.06 2.87 3hwbB1 PHE 129 HD2 0.04 -0.07 -0.14 -0.04 7.28 7.07 3hwbB1 PHE 129 HE2 0.04 0.01 -0.35 -0.04 7.38 7.04 3hwbB1 PHE 129 HZ 0.05 -0.02 -0.53 -0.04 7.32 6.79 3hwbB1 VAL 130 H 0.20 0.44 0.13 -0.55 8.24 8.46 3hwbB1 VAL 130 HA 0.20 -0.05 0.35 -0.75 4.13 3.88 3hwbB1 VAL 130 HB 0.16 0.01 0.01 -0.04 2.12 2.26 3hwbB1 VAL 130 HG13 0.14 -0.02 -0.10 -0.04 0.97 0.94 3hwbB1 VAL 130 HG23 0.23 0.15 0.05 -0.04 0.95 1.35 3hwbB1 GLY 131 H 0.09 0.05 -0.31 -0.55 8.43 7.71 3hwbB1 GLY 131 HA2 0.03 0.20 0.62 -0.51 4.01 4.35 3hwbB1 GLY 131 HA3 -0.00 0.24 -0.02 -0.51 4.01 3.71 3hwbB1 ARG 132 H -0.27 0.19 -0.00 -0.55 8.46 7.82 3hwbB1 ARG 132 HA -0.40 0.15 0.34 -0.75 4.34 3.67 3hwbB1 ARG 132 HB2 -0.35 -0.06 0.10 -0.04 1.90 1.55 3hwbB1 ARG 132 HB3 -0.38 0.19 -0.13 -0.04 1.80 1.44 3hwbB1 ARG 132 HG2 -1.47 -0.06 -0.23 -0.04 1.67 -0.13 3hwbB1 ARG 132 HG3 -1.18 -0.07 -0.10 -0.04 1.67 0.28 3hwbB1 ARG 132 HD2 -0.45 0.26 -0.18 -0.04 3.22 2.81 3hwbB1 ARG 132 HD3 -0.67 -0.03 -0.16 -0.04 3.22 2.32 3hwbB1 VAL 133 H -0.18 0.73 0.28 -0.55 8.24 8.52 3hwbB1 VAL 133 HA -0.15 0.12 0.90 -0.75 4.13 4.25 3hwbB1 VAL 133 HB -0.18 0.12 -0.10 -0.04 2.12 1.92 3hwbB1 VAL 133 HG13 -0.17 -0.01 -0.38 -0.04 0.97 0.36 3hwbB1 VAL 133 HG23 -0.15 0.07 -0.08 -0.04 0.95 0.74 3hwbB1 GLY 134 H -0.13 0.18 0.13 -0.55 8.43 8.06 3hwbB1 GLY 134 HA2 -0.13 0.01 0.68 -0.51 4.01 4.06 3hwbB1 GLY 134 HA3 -0.10 0.03 0.29 -0.51 4.01 3.72 3hwbB1 GLY 135 H -0.23 0.18 -0.01 -0.55 8.43 7.83 3hwbB1 GLY 135 HA2 -0.41 -0.06 0.38 -0.51 4.01 3.41 3hwbB1 GLY 135 HA3 -0.02 0.08 0.51 -0.51 4.01 4.07 3hwbB1 VAL 136 H -0.28 0.47 0.29 -0.55 8.24 8.17 3hwbB1 VAL 136 HA 0.13 0.24 0.99 -0.75 4.13 4.73 3hwbB1 VAL 136 HB 0.04 -0.05 -0.20 -0.04 2.12 1.86 3hwbB1 VAL 136 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 3hwbB1 VAL 136 HG23 -0.12 0.04 -0.04 -0.04 0.95 0.79 3hwbB1 ALA 137 H 0.32 0.47 0.19 -0.55 8.40 8.84 3hwbB1 ALA 137 HA 0.22 0.28 1.02 -0.75 4.34 5.11 3hwbB1 ALA 137 HB3 0.49 -0.00 0.17 -0.04 1.41 2.02 3hwbB1 THR 138 H 0.01 0.73 0.33 -0.55 8.28 8.81 3hwbB1 THR 138 HA 0.20 0.20 1.04 -0.75 4.39 5.07 3hwbB1 THR 138 HB -0.00 -0.05 0.05 -0.04 4.32 4.28 3hwbB1 THR 138 HG23 0.05 -0.01 -0.23 -0.04 1.22 1.00 3hwbB1 TYR 139 H 0.34 0.77 0.46 -0.55 8.29 9.31 3hwbB1 TYR 139 HA 0.24 0.30 1.14 -0.75 4.56 5.48 3hwbB1 TYR 139 HB2 0.31 -0.02 0.09 -0.04 3.06 3.40 3hwbB1 TYR 139 HB3 0.22 -0.01 0.28 -0.04 2.98 3.43 3hwbB1 TYR 139 HD2 0.17 -0.05 -0.06 -0.04 7.15 7.17 3hwbB1 TYR 139 HE2 0.14 -0.01 -0.10 -0.04 6.85 6.84 3hwbB1 ARG 140 H -0.23 0.84 0.41 -0.55 8.46 8.92 3hwbB1 ARG 140 HA -0.34 0.17 1.14 -0.75 4.34 4.56 3hwbB1 ARG 140 HB2 -0.12 -0.01 0.10 -0.04 1.90 1.82 3hwbB1 ARG 140 HB3 -0.17 0.01 -0.06 -0.04 1.80 1.55 3hwbB1 ARG 140 HG2 -0.06 0.02 -0.15 -0.04 1.67 1.43 3hwbB1 ARG 140 HG3 -0.03 -0.01 -0.36 -0.04 1.67 1.22 3hwbB1 ARG 140 HD2 -0.05 -0.01 -0.15 -0.04 3.22 2.97 3hwbB1 ARG 140 HD3 -0.06 0.01 -0.14 -0.04 3.22 2.99 3hwbB1 ASN 141 H -0.65 0.67 0.41 -0.55 8.53 8.41 3hwbB1 ASN 141 HA -0.53 0.08 1.04 -0.75 4.76 4.59 3hwbB1 ASN 141 HB2 -1.13 0.06 0.05 -0.04 2.88 1.82 3hwbB1 ASN 141 HB3 -1.68 0.01 0.22 -0.04 2.79 1.30 3hwbB1 ASN 141 HD21 -1.56 -0.04 -0.06 -0.04 7.03 5.33 3hwbB1 ASN 141 HD22 -0.66 0.30 0.07 -0.04 7.74 7.41 3hwbB1 SER 142 H -0.26 0.20 0.14 -0.55 8.46 8.00 3hwbB1 SER 142 HA -0.10 0.19 1.00 -0.75 4.49 4.82 3hwbB1 SER 142 HB2 -0.09 0.02 0.05 -0.04 3.95 3.89 3hwbB1 SER 142 HB3 -0.06 0.03 -0.03 -0.04 3.93 3.83 3hwbB1 ASN 143 H 0.02 0.24 0.12 -0.55 8.53 8.35 3hwbB1 ASN 143 HA 0.11 0.16 0.39 -0.75 4.76 4.67 3hwbB1 ASN 143 HB2 0.03 0.10 -0.18 -0.04 2.88 2.80 3hwbB1 ASN 143 HB3 0.08 -0.03 -0.00 -0.04 2.79 2.80 3hwbB1 ASN 143 HD21 0.00 0.04 -0.06 -0.04 7.03 6.98 3hwbB1 ASN 143 HD22 0.01 0.05 -0.12 -0.04 7.74 7.64 3hwbB1 PHE 144 H 0.17 0.23 -0.20 -0.55 8.34 7.98 3hwbB1 PHE 144 HA 0.12 0.01 0.26 -0.75 4.62 4.26 3hwbB1 PHE 144 HB2 0.20 0.06 0.03 -0.04 3.15 3.40 3hwbB1 PHE 144 HB3 0.18 -0.15 0.21 -0.04 3.06 3.26 3hwbB1 PHE 144 HD2 0.30 -0.03 0.02 -0.04 7.28 7.53 3hwbB1 PHE 144 HE2 0.06 0.01 -0.03 -0.04 7.38 7.38 3hwbB1 PHE 144 HZ 0.10 0.00 -0.03 -0.04 7.32 7.36 3hwbB1 PHE 145 H -0.41 0.09 -0.11 -0.55 8.34 7.35 3hwbB1 PHE 145 HA -0.03 0.11 0.22 -0.75 4.62 4.16 3hwbB1 PHE 145 HB2 -0.18 0.08 -0.03 -0.04 3.15 2.98 3hwbB1 PHE 145 HB3 -0.06 0.08 0.26 -0.04 3.06 3.30 3hwbB1 PHE 145 HD2 -0.64 0.04 -0.04 -0.04 7.28 6.60 3hwbB1 PHE 145 HE2 -0.06 0.01 0.03 -0.04 7.38 7.32 3hwbB1 PHE 145 HZ 0.28 -0.03 0.01 -0.04 7.32 7.54 3hwbB1 GLY 146 H 0.08 0.09 -0.62 -0.55 8.43 7.44 3hwbB1 GLY 146 HA2 0.07 -0.07 0.22 -0.51 4.01 3.73 3hwbB1 GLY 146 HA3 0.07 0.02 0.53 -0.51 4.01 4.12 3hwbB1 LEU 147 H 0.22 0.44 0.08 -0.55 8.37 8.56 3hwbB1 LEU 147 HA 0.13 0.14 0.94 -0.75 4.35 4.81 3hwbB1 LEU 147 HB2 0.42 0.07 0.14 -0.04 1.64 2.24 3hwbB1 LEU 147 HB3 0.21 -0.10 0.04 -0.04 1.64 1.75 3hwbB1 LEU 147 HG 0.18 0.11 -0.42 -0.04 1.64 1.47 3hwbB1 LEU 147 HD13 0.19 -0.02 -0.02 -0.04 0.93 1.04 3hwbB1 LEU 147 HD23 0.10 0.00 0.00 -0.04 0.89 0.95 3hwbB1 VAL 148 H 0.30 0.35 0.17 -0.55 8.24 8.51 3hwbB1 VAL 148 HA 0.13 0.18 0.95 -0.75 4.13 4.63 3hwbB1 VAL 148 HB 0.17 -0.06 0.11 -0.04 2.12 2.30 3hwbB1 VAL 148 HG13 0.08 -0.00 -0.08 -0.04 0.97 0.93 3hwbB1 VAL 148 HG23 0.05 0.02 -0.07 -0.04 0.95 0.92 3hwbB1 ASP 149 H 0.12 0.23 0.05 -0.55 8.40 8.25 3hwbB1 ASP 149 HA 0.09 -0.03 0.44 -0.75 4.63 4.38 3hwbB1 ASP 149 HB2 0.08 0.06 0.09 -0.04 2.71 2.89 3hwbB1 ASP 149 HB3 0.09 0.01 0.15 -0.04 2.70 2.91 3hwbB1 GLY 150 H 0.06 0.09 0.20 -0.55 8.43 8.23 3hwbB1 GLY 150 HA2 -0.07 0.00 0.46 -0.51 4.01 3.89 3hwbB1 GLY 150 HA3 -0.21 0.33 0.94 -0.51 4.01 4.57 3hwbB1 LEU 151 H 0.25 0.31 -0.26 -0.55 8.37 8.11 3hwbB1 LEU 151 HA 0.34 0.23 0.73 -0.75 4.35 4.89 3hwbB1 LEU 151 HB2 0.25 -0.00 0.04 -0.04 1.64 1.88 3hwbB1 LEU 151 HB3 0.22 0.01 0.11 -0.04 1.64 1.95 3hwbB1 LEU 151 HG 0.23 -0.02 -0.19 -0.04 1.64 1.62 3hwbB1 LEU 151 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 3hwbB1 LEU 151 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.64 3hwbB1 ASN 152 H 0.18 0.99 0.55 -0.55 8.53 9.71 3hwbB1 ASN 152 HA 0.08 0.05 1.05 -0.75 4.76 5.18 3hwbB1 ASN 152 HB2 0.07 -0.01 0.14 -0.04 2.88 3.04 3hwbB1 ASN 152 HB3 -0.01 0.08 0.09 -0.04 2.79 2.91 3hwbB1 ASN 152 HD21 0.01 -0.09 -0.08 -0.04 7.03 6.83 3hwbB1 ASN 152 HD22 0.04 0.05 -0.05 -0.04 7.74 7.74 3hwbB1 PHE 153 H -0.15 0.27 0.32 -0.55 8.34 8.23 3hwbB1 PHE 153 HA 0.06 0.33 1.13 -0.75 4.62 5.39 3hwbB1 PHE 153 HB2 0.10 0.07 0.20 -0.04 3.15 3.48 3hwbB1 PHE 153 HB3 0.12 -0.03 0.00 -0.04 3.06 3.11 3hwbB1 PHE 153 HD2 0.21 0.00 -0.12 -0.04 7.28 7.33 3hwbB1 PHE 153 HE2 0.13 -0.02 -0.04 -0.04 7.38 7.42 3hwbB1 PHE 153 HZ 0.15 0.05 -0.01 -0.04 7.32 7.47 3hwbB1 ALA 154 H 0.19 0.68 0.51 -0.55 8.40 9.24 3hwbB1 ALA 154 HA -0.05 0.23 1.09 -0.75 4.34 4.85 3hwbB1 ALA 154 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 3hwbB1 VAL 155 H 0.20 0.68 0.46 -0.55 8.24 9.03 3hwbB1 VAL 155 HA 0.06 0.19 1.09 -0.75 4.13 4.72 3hwbB1 VAL 155 HB 0.22 -0.02 0.05 -0.04 2.12 2.32 3hwbB1 VAL 155 HG13 0.36 -0.01 0.09 -0.04 0.97 1.38 3hwbB1 VAL 155 HG23 -0.19 0.03 0.11 -0.04 0.95 0.87 3hwbB1 GLN 156 H -0.09 0.64 0.34 -0.55 8.47 8.81 3hwbB1 GLN 156 HA 0.12 0.34 1.11 -0.75 4.36 5.18 3hwbB1 GLN 156 HB2 0.12 -0.03 -0.19 -0.04 2.15 2.00 3hwbB1 GLN 156 HB3 0.22 -0.12 0.03 -0.04 2.02 2.11 3hwbB1 GLN 156 HG2 0.20 -0.00 -0.25 -0.04 2.40 2.30 3hwbB1 GLN 156 HG3 0.14 0.05 -0.28 -0.04 2.39 2.25 3hwbB1 GLN 156 HE21 0.05 0.32 -0.16 -0.04 6.97 7.14 3hwbB1 GLN 156 HE22 0.04 -0.02 -0.23 -0.04 7.69 7.44 3hwbB1 TYR 157 H 0.31 0.57 0.27 -0.55 8.29 8.89 3hwbB1 TYR 157 HA 0.20 0.22 1.20 -0.75 4.56 5.43 3hwbB1 TYR 157 HB2 0.18 -0.04 0.31 -0.04 3.06 3.46 3hwbB1 TYR 157 HB3 0.14 0.03 0.14 -0.04 2.98 3.25 3hwbB1 TYR 157 HD2 0.15 0.07 0.05 -0.04 7.15 7.38 3hwbB1 TYR 157 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.88 3hwbB1 LEU 158 H 0.31 0.34 0.19 -0.55 8.37 8.66 3hwbB1 LEU 158 HA 0.09 0.07 0.66 -0.75 4.35 4.41 3hwbB1 LEU 158 HB2 -0.24 -0.08 0.01 -0.04 1.64 1.29 3hwbB1 LEU 158 HB3 0.06 -0.06 0.09 -0.04 1.64 1.69 3hwbB1 LEU 158 HG -0.08 0.22 -0.23 -0.04 1.64 1.51 3hwbB1 LEU 158 HD13 -0.20 0.00 -0.03 -0.04 0.93 0.66 3hwbB1 LEU 158 HD23 -0.51 -0.02 -0.10 -0.04 0.89 0.22 3hwbB1 GLY 159 H 0.08 0.59 0.42 -0.55 8.43 8.97 3hwbB1 GLY 159 HA2 0.10 -0.02 0.70 -0.51 4.01 4.27 3hwbB1 GLY 159 HA3 0.10 0.03 0.40 -0.51 4.01 4.04 3hwbB1 LYS 160 H 0.05 0.04 0.13 -0.55 8.42 8.08 3hwbB1 LYS 160 HA 0.00 0.19 0.29 -0.75 4.32 4.05 3hwbB1 LYS 160 HB2 0.04 -0.09 0.07 -0.04 1.87 1.84 3hwbB1 LYS 160 HB3 0.03 -0.01 0.16 -0.04 1.79 1.93 3hwbB1 LYS 160 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.25 3hwbB1 LYS 160 HG3 0.01 0.03 0.16 -0.04 1.46 1.63 3hwbB1 LYS 160 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3hwbB1 LYS 160 HD3 0.03 -0.04 0.06 -0.04 1.68 1.68 3hwbB1 LYS 160 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 3hwbB1 LYS 160 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3hwbB1 ASN 161 H -0.05 0.65 0.22 -0.55 8.53 8.81 3hwbB1 ASN 161 HA -0.02 0.13 0.86 -0.75 4.76 4.98 3hwbB1 ASN 161 HB2 -0.10 0.01 0.25 -0.04 2.88 3.01 3hwbB1 ASN 161 HB3 -0.06 -0.04 0.10 -0.04 2.79 2.74 3hwbB1 ASN 161 HD21 -0.07 0.54 0.07 -0.04 7.03 7.52 3hwbB1 ASN 161 HD22 -0.12 -0.10 0.03 -0.04 7.74 7.52 3hwbB1 GLU 162 H -0.01 0.17 -0.03 -0.55 8.60 8.18 3hwbB1 GLU 162 HA -0.02 -0.01 0.65 -0.75 4.29 4.16 3hwbB1 GLU 162 HB2 -0.00 0.02 0.18 -0.04 2.09 2.25 3hwbB1 GLU 162 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 3hwbB1 GLU 162 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 3hwbB1 GLU 162 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 3hwbB1 ARG 163 H -0.02 0.15 0.22 -0.55 8.46 8.25 3hwbB1 ARG 163 HA -0.02 0.19 0.74 -0.75 4.34 4.51 3hwbB1 ARG 163 HB2 -0.03 0.10 -0.02 -0.04 1.90 1.90 3hwbB1 ARG 163 HB3 -0.03 -0.17 0.13 -0.04 1.80 1.69 3hwbB1 ARG 163 HG2 -0.03 -0.01 -0.19 -0.04 1.67 1.39 3hwbB1 ARG 163 HG3 -0.05 0.21 -0.22 -0.04 1.67 1.58 3hwbB1 ARG 163 HD2 -0.06 -0.03 -0.14 -0.04 3.22 2.95 3hwbB1 ARG 163 HD3 -0.05 -0.07 -0.02 -0.04 3.22 3.04 3hwbB1 ASP 164 H -0.02 0.13 0.13 -0.55 8.40 8.10 3hwbB1 ASP 164 HA -0.01 0.12 0.45 -0.75 4.63 4.44 3hwbB1 ASP 164 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 3hwbB1 ASP 164 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 3hwbB1 THR 165 H -0.02 0.06 -0.08 -0.55 8.28 7.69 3hwbB1 THR 165 HA -0.01 0.27 0.93 -0.75 4.39 4.83 3hwbB1 THR 165 HB -0.03 0.09 -0.01 -0.04 4.32 4.33 3hwbB1 THR 165 HG23 -0.03 -0.04 0.01 -0.04 1.22 1.12 3hwbB1 ALA 166 H 0.01 0.24 0.09 -0.55 8.40 8.20 3hwbB1 ALA 166 HA 0.07 0.03 0.35 -0.75 4.34 4.03 3hwbB1 ALA 166 HB3 0.12 0.05 -0.07 -0.04 1.41 1.47 3hwbB1 ARG 167 H -0.03 -0.00 -0.19 -0.55 8.46 7.68 3hwbB1 ARG 167 HA -0.12 0.15 0.41 -0.75 4.34 4.03 3hwbB1 ARG 167 HB2 -0.15 0.01 0.04 -0.04 1.90 1.76 3hwbB1 ARG 167 HB3 -0.07 -0.12 0.03 -0.04 1.80 1.59 3hwbB1 ARG 167 HG2 -0.08 -0.04 -0.08 -0.04 1.67 1.42 3hwbB1 ARG 167 HG3 -0.06 0.10 -0.36 -0.04 1.67 1.30 3hwbB1 ARG 167 HD2 -0.15 0.06 0.05 -0.04 3.22 3.15 3hwbB1 ARG 167 HD3 -0.18 -0.04 -0.03 -0.04 3.22 2.92 3hwbB1 ARG 168 H -0.02 0.02 -0.31 -0.55 8.46 7.60 3hwbB1 ARG 168 HA -0.07 0.40 0.76 -0.75 4.34 4.68 3hwbB1 ARG 168 HB2 -0.05 -0.08 0.02 -0.04 1.90 1.75 3hwbB1 ARG 168 HB3 -0.07 -0.00 0.14 -0.04 1.80 1.82 3hwbB1 ARG 168 HG2 -0.05 -0.14 -0.10 -0.04 1.67 1.34 3hwbB1 ARG 168 HG3 -0.05 -0.05 -0.02 -0.04 1.67 1.50 3hwbB1 ARG 168 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.03 3hwbB1 ARG 168 HD3 -0.06 0.24 -0.13 -0.04 3.22 3.23 3hwbB1 SER 169 H -0.01 0.10 -0.33 -0.55 8.46 7.68 3hwbB1 SER 169 HA -0.09 0.27 0.76 -0.75 4.49 4.67 3hwbB1 SER 169 HB2 0.01 0.01 0.13 -0.04 3.95 4.07 3hwbB1 SER 169 HB3 -0.03 -0.13 0.10 -0.04 3.93 3.83 3hwbB1 ASN 170 H -0.12 0.39 0.29 -0.55 8.53 8.55 3hwbB1 ASN 170 HA -0.21 0.05 0.55 -0.75 4.76 4.40 3hwbB1 ASN 170 HB2 -0.39 0.03 0.11 -0.04 2.88 2.58 3hwbB1 ASN 170 HB3 -0.88 0.11 -0.07 -0.04 2.79 1.91 3hwbB1 ASN 170 HD21 -0.13 0.19 0.02 -0.04 7.03 7.07 3hwbB1 ASN 170 HD22 -0.12 0.21 -0.13 -0.04 7.74 7.66 3hwbB1 GLY 171 H 0.12 0.51 0.15 -0.55 8.43 8.66 3hwbB1 GLY 171 HA2 0.03 0.03 0.76 -0.51 4.01 4.32 3hwbB1 GLY 171 HA3 0.06 -0.01 0.20 -0.51 4.01 3.75 3hwbB1 ASP 172 H 0.06 0.05 0.15 -0.55 8.40 8.12 3hwbB1 ASP 172 HA 0.09 0.27 0.56 -0.75 4.63 4.79 3hwbB1 ASP 172 HB2 0.07 -0.07 0.19 -0.04 2.71 2.86 3hwbB1 ASP 172 HB3 0.10 0.06 0.04 -0.04 2.70 2.86 3hwbB1 GLY 173 H 0.18 0.67 0.38 -0.55 8.43 9.10 3hwbB1 GLY 173 HA2 0.19 0.06 0.81 -0.51 4.01 4.56 3hwbB1 GLY 173 HA3 0.33 0.02 0.41 -0.51 4.01 4.25 3hwbB1 VAL 174 H 0.14 0.52 0.43 -0.55 8.24 8.78 3hwbB1 VAL 174 HA 0.09 0.23 1.25 -0.75 4.13 4.95 3hwbB1 VAL 174 HB 0.04 -0.04 0.20 -0.04 2.12 2.28 3hwbB1 VAL 174 HG13 -0.21 0.02 0.07 -0.04 0.97 0.81 3hwbB1 VAL 174 HG23 0.26 -0.01 -0.04 -0.04 0.95 1.11 3hwbB1 GLY 175 H -0.11 0.74 0.51 -0.55 8.43 9.02 3hwbB1 GLY 175 HA2 -0.46 0.17 1.18 -0.51 4.01 4.39 3hwbB1 GLY 175 HA3 -0.66 -0.09 0.49 -0.51 4.01 3.24 3hwbB1 GLY 176 H -0.11 0.76 0.54 -0.55 8.43 9.07 3hwbB1 GLY 176 HA2 0.04 0.17 0.83 -0.51 4.01 4.53 3hwbB1 GLY 176 HA3 0.05 0.03 0.50 -0.51 4.01 4.07 3hwbB1 SER 177 H 0.11 0.64 0.48 -0.55 8.46 9.14 3hwbB1 SER 177 HA 0.09 0.20 0.98 -0.75 4.49 5.00 3hwbB1 SER 177 HB2 0.06 0.01 -0.03 -0.04 3.95 3.95 3hwbB1 SER 177 HB3 0.07 0.13 -0.06 -0.04 3.93 4.02 3hwbB1 ILE 178 H 0.08 0.77 0.43 -0.55 8.25 8.99 3hwbB1 ILE 178 HA 0.17 0.23 1.23 -0.75 4.18 5.05 3hwbB1 ILE 178 HB 0.07 -0.01 0.20 -0.04 1.89 2.11 3hwbB1 ILE 178 HG12 0.12 0.01 0.01 -0.04 1.49 1.59 3hwbB1 ILE 178 HG13 0.10 -0.12 -0.29 -0.04 1.21 0.86 3hwbB1 ILE 178 HG23 0.10 -0.00 -0.02 -0.04 0.93 0.96 3hwbB1 ILE 178 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 3hwbB1 SER 179 H 0.15 0.94 0.53 -0.55 8.46 9.53 3hwbB1 SER 179 HA 0.12 0.22 1.15 -0.75 4.49 5.22 3hwbB1 SER 179 HB2 0.15 0.07 0.12 -0.04 3.95 4.25 3hwbB1 SER 179 HB3 0.09 -0.06 -0.05 -0.04 3.93 3.87 3hwbB1 TYR 180 H 0.20 0.79 0.45 -0.55 8.29 9.18 3hwbB1 TYR 180 HA 0.08 0.27 0.72 -0.75 4.56 4.88 3hwbB1 TYR 180 HB2 0.05 0.00 -0.14 -0.04 3.06 2.93 3hwbB1 TYR 180 HB3 0.06 -0.03 0.04 -0.04 2.98 3.01 3hwbB1 TYR 180 HD2 0.06 -0.04 -0.21 -0.04 7.15 6.91 3hwbB1 TYR 180 HE2 0.00 0.01 -0.12 -0.04 6.85 6.70 3hwbB1 GLU 181 H -0.46 0.26 0.19 -0.55 8.60 8.04 3hwbB1 GLU 181 HA -0.06 0.29 1.09 -0.75 4.29 4.85 3hwbB1 GLU 181 HB2 -0.10 -0.05 0.13 -0.04 2.09 2.02 3hwbB1 GLU 181 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.84 3hwbB1 GLU 181 HG2 0.01 0.06 0.05 -0.04 2.34 2.41 3hwbB1 GLU 181 HG3 0.02 -0.06 -0.30 -0.04 2.34 1.96 3hwbB1 TYR 182 H 0.06 0.63 0.15 -0.55 8.29 8.58 3hwbB1 TYR 182 HA -0.10 0.05 0.72 -0.75 4.56 4.48 3hwbB1 TYR 182 HB2 -0.18 0.10 -0.13 -0.04 3.06 2.80 3hwbB1 TYR 182 HB3 0.07 -0.01 -0.01 -0.04 2.98 2.99 3hwbB1 TYR 182 HD2 0.06 0.02 -0.00 -0.04 7.15 7.18 3hwbB1 TYR 182 HE2 0.05 0.00 -0.01 -0.04 6.85 6.85 3hwbB1 GLU 183 H -0.31 0.17 0.12 -0.55 8.60 8.03 3hwbB1 GLU 183 HA -0.23 0.04 0.35 -0.75 4.29 3.70 3hwbB1 GLU 183 HB2 -0.32 0.11 -0.11 -0.04 2.09 1.72 3hwbB1 GLU 183 HB3 -0.10 0.02 0.23 -0.04 1.99 2.11 3hwbB1 GLU 183 HG2 -1.16 -0.04 0.02 -0.04 2.34 1.11 3hwbB1 GLU 183 HG3 -0.60 0.03 -0.01 -0.04 2.34 1.72 3hwbB1 GLY 184 H -0.14 0.08 -0.19 -0.55 8.43 7.64 3hwbB1 GLY 184 HA2 -0.27 0.10 0.26 -0.51 4.01 3.59 3hwbB1 GLY 184 HA3 -0.44 0.11 0.49 -0.51 4.01 3.66 3hwbB1 PHE 185 H 0.17 0.36 -0.55 -0.55 8.34 7.77 3hwbB1 PHE 185 HA 0.06 0.22 0.72 -0.75 4.62 4.87 3hwbB1 PHE 185 HB2 0.11 0.13 0.16 -0.04 3.15 3.51 3hwbB1 PHE 185 HB3 0.12 -0.02 0.09 -0.04 3.06 3.20 3hwbB1 PHE 185 HD2 0.11 0.10 0.08 -0.04 7.28 7.53 3hwbB1 PHE 185 HE2 0.04 -0.02 0.03 -0.04 7.38 7.39 3hwbB1 PHE 185 HZ -0.09 -0.03 0.01 -0.04 7.32 7.18 3hwbB1 GLY 186 H 0.20 0.58 0.43 -0.55 8.43 9.10 3hwbB1 GLY 186 HA2 0.13 0.20 1.03 -0.51 4.01 4.86 3hwbB1 GLY 186 HA3 0.10 -0.01 0.32 -0.51 4.01 3.91 3hwbB1 ILE 187 H 0.20 0.76 0.45 -0.55 8.25 9.11 3hwbB1 ILE 187 HA 0.14 0.35 1.19 -0.75 4.18 5.11 3hwbB1 ILE 187 HB 0.15 -0.03 0.05 -0.04 1.89 2.01 3hwbB1 ILE 187 HG12 0.07 -0.02 -0.00 -0.04 1.49 1.50 3hwbB1 ILE 187 HG13 0.07 0.17 0.30 -0.04 1.21 1.71 3hwbB1 ILE 187 HG23 0.20 0.01 0.07 -0.04 0.93 1.17 3hwbB1 ILE 187 HD13 0.06 -0.02 0.03 -0.04 0.88 0.90 3hwbB1 VAL 188 H -0.03 0.55 0.49 -0.55 8.24 8.70 3hwbB1 VAL 188 HA 0.03 0.24 1.10 -0.75 4.13 4.75 3hwbB1 VAL 188 HB -0.16 0.02 -0.18 -0.04 2.12 1.76 3hwbB1 VAL 188 HG13 -0.76 0.01 0.01 -0.04 0.97 0.18 3hwbB1 VAL 188 HG23 -0.06 0.04 -0.21 -0.04 0.95 0.68 3hwbB1 GLY 189 H 0.04 0.66 0.39 -0.55 8.43 8.96 3hwbB1 GLY 189 HA2 0.09 0.14 0.95 -0.51 4.01 4.68 3hwbB1 GLY 189 HA3 0.08 -0.01 0.49 -0.51 4.01 4.06 3hwbB1 ALA 190 H 0.14 0.75 0.47 -0.55 8.40 9.21 3hwbB1 ALA 190 HA 0.11 0.22 1.26 -0.75 4.34 5.17 3hwbB1 ALA 190 HB3 0.06 -0.02 0.10 -0.04 1.41 1.50 3hwbB1 TYR 191 H 0.11 0.84 0.50 -0.55 8.29 9.19 3hwbB1 TYR 191 HA 0.12 0.13 0.87 -0.75 4.56 4.93 3hwbB1 TYR 191 HB2 0.02 0.06 -0.05 -0.04 3.06 3.06 3hwbB1 TYR 191 HB3 -0.03 -0.01 0.05 -0.04 2.98 2.95 3hwbB1 TYR 191 HD2 -0.02 -0.00 -0.05 -0.04 7.15 7.03 3hwbB1 TYR 191 HE2 -0.07 0.00 -0.05 -0.04 6.85 6.70 3hwbB1 GLY 192 H -0.75 0.39 0.30 -0.55 8.43 7.82 3hwbB1 GLY 192 HA2 -0.77 0.15 0.98 -0.51 4.01 3.86 3hwbB1 GLY 192 HA3 -0.95 -0.07 0.39 -0.51 4.01 2.87 3hwbB1 ALA 193 H -0.43 0.61 0.37 -0.55 8.40 8.41 3hwbB1 ALA 193 HA -0.20 0.36 1.17 -0.75 4.34 4.91 3hwbB1 ALA 193 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.36 3hwbB1 ALA 194 H -0.05 0.72 0.37 -0.55 8.40 8.90 3hwbB1 ALA 194 HA 0.16 0.11 0.97 -0.75 4.34 4.83 3hwbB1 ALA 194 HB3 0.36 0.02 -0.17 -0.04 1.41 1.58 3hwbB1 ASP 195 H 0.12 0.76 0.21 -0.55 8.40 8.94 3hwbB1 ASP 195 HA 0.04 0.15 0.76 -0.75 4.63 4.82 3hwbB1 ASP 195 HB2 0.08 -0.19 0.17 -0.04 2.71 2.73 3hwbB1 ASP 195 HB3 0.05 0.05 0.10 -0.04 2.70 2.86 3hwbB1 ARG 196 H 0.03 0.54 0.36 -0.55 8.46 8.84 3hwbB1 ARG 196 HA 0.13 0.07 0.91 -0.75 4.34 4.70 3hwbB1 ARG 196 HB2 -0.01 0.11 0.11 -0.04 1.90 2.07 3hwbB1 ARG 196 HB3 0.00 0.02 -0.05 -0.04 1.80 1.73 3hwbB1 ARG 196 HG2 -0.03 0.03 -0.04 -0.04 1.67 1.58 3hwbB1 ARG 196 HG3 -0.08 -0.08 -0.26 -0.04 1.67 1.20 3hwbB1 ARG 196 HD2 -0.21 0.18 -0.18 -0.04 3.22 2.98 3hwbB1 ARG 196 HD3 -0.09 -0.12 -0.60 -0.04 3.22 2.37 3hwbB1 THR 197 H 0.04 0.16 0.04 -0.55 8.28 7.97 3hwbB1 THR 197 HA 0.03 0.11 0.44 -0.75 4.39 4.21 3hwbB1 THR 197 HB 0.02 -0.08 0.09 -0.04 4.32 4.30 3hwbB1 THR 197 HG23 0.00 0.01 -0.21 -0.04 1.22 0.97 3hwbB1 ASN 198 H 0.02 0.17 0.17 -0.55 8.53 8.34 3hwbB1 ASN 198 HA 0.02 0.15 0.44 -0.75 4.76 4.62 3hwbB1 ASN 198 HB2 0.02 -0.01 0.09 -0.04 2.88 2.94 3hwbB1 ASN 198 HB3 0.02 0.06 0.07 -0.04 2.79 2.90 3hwbB1 ASN 198 HD21 0.02 0.03 0.04 -0.04 7.03 7.07 3hwbB1 ASN 198 HD22 0.01 -0.00 0.06 -0.04 7.74 7.77 3hwbB1 LEU 199 H 0.03 0.02 -0.27 -0.55 8.37 7.60 3hwbB1 LEU 199 HA 0.03 0.16 0.55 -0.75 4.35 4.33 3hwbB1 LEU 199 HB2 0.02 0.01 0.02 -0.04 1.64 1.65 3hwbB1 LEU 199 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 3hwbB1 LEU 199 HG 0.03 -0.04 -0.08 -0.04 1.64 1.51 3hwbB1 LEU 199 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 3hwbB1 LEU 199 HD23 0.01 0.07 -0.33 -0.04 0.89 0.60 3hwbB1 GLN 200 H 0.06 0.11 -0.28 -0.55 8.47 7.81 3hwbB1 GLN 200 HA 0.19 0.07 0.51 -0.75 4.36 4.38 3hwbB1 GLN 200 HB2 0.04 0.09 0.05 -0.04 2.15 2.29 3hwbB1 GLN 200 HB3 0.03 0.09 -0.03 -0.04 2.02 2.07 3hwbB1 GLN 200 HG2 0.36 0.14 0.04 -0.04 2.40 2.90 3hwbB1 GLN 200 HG3 0.10 -0.22 0.01 -0.04 2.39 2.24 3hwbB1 GLN 200 HE21 -0.18 -0.04 0.11 -0.04 6.97 6.83 3hwbB1 GLN 200 HE22 -0.10 0.10 0.06 -0.04 7.69 7.70 3hwbB1 GLU 201 H 0.05 0.17 -0.31 -0.55 8.60 7.95 3hwbB1 GLU 201 HA 0.05 0.17 0.54 -0.75 4.29 4.29 3hwbB1 GLU 201 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 3hwbB1 GLU 201 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 3hwbB1 GLU 201 HG2 0.02 0.04 -0.09 -0.04 2.34 2.27 3hwbB1 GLU 201 HG3 0.02 -0.07 -0.05 -0.04 2.34 2.20 3hwbB1 ALA 202 H 0.05 0.12 -0.45 -0.55 8.40 7.56 3hwbB1 ALA 202 HA 0.03 0.05 0.48 -0.75 4.34 4.14 3hwbB1 ALA 202 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 3hwbB1 GLN 203 H 0.07 0.16 -0.50 -0.55 8.47 7.65 3hwbB1 GLN 203 HA 0.03 0.07 0.56 -0.75 4.36 4.27 3hwbB1 GLN 203 HB2 0.11 0.17 0.20 -0.04 2.15 2.59 3hwbB1 GLN 203 HB3 0.03 0.08 0.28 -0.04 2.02 2.38 3hwbB1 GLN 203 HG2 0.10 0.09 0.18 -0.04 2.40 2.73 3hwbB1 GLN 203 HG3 0.09 -0.10 0.09 -0.04 2.39 2.43 3hwbB1 GLN 203 HE21 0.02 -0.08 0.03 -0.04 6.97 6.89 3hwbB1 GLN 203 HE22 0.05 0.47 0.10 -0.04 7.69 8.26 3hwbB1 PRO 204 HA 0.03 0.13 0.40 -0.51 4.44 4.48 3hwbB1 PRO 204 HB2 0.02 -0.04 0.10 -0.04 2.28 2.32 3hwbB1 PRO 204 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 3hwbB1 PRO 204 HG2 0.01 -0.05 -0.02 -0.04 2.03 1.93 3hwbB1 PRO 204 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 3hwbB1 PRO 204 HD2 0.01 0.12 0.26 -0.04 3.68 4.03 3hwbB1 PRO 204 HD3 0.02 0.24 0.29 -0.04 3.65 4.16 3hwbB1 LEU 205 H 0.04 0.16 -0.77 -0.55 8.37 7.25 3hwbB1 LEU 205 HA 0.03 0.03 0.79 -0.75 4.35 4.45 3hwbB1 LEU 205 HB2 -0.00 -0.06 -0.09 -0.04 1.64 1.44 3hwbB1 LEU 205 HB3 0.02 0.03 -0.08 -0.04 1.64 1.57 3hwbB1 LEU 205 HG 0.01 0.05 -0.44 -0.04 1.64 1.22 3hwbB1 LEU 205 HD13 -0.02 -0.04 -0.34 -0.04 0.93 0.49 3hwbB1 LEU 205 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 3hwbB1 GLY 206 H 0.05 -0.02 0.07 -0.55 8.43 7.99 3hwbB1 GLY 206 HA2 0.07 -0.12 0.33 -0.51 4.01 3.78 3hwbB1 GLY 206 HA3 0.14 0.16 0.71 -0.51 4.01 4.50 3hwbB1 ASN 207 H 0.03 0.14 0.11 -0.55 8.53 8.27 3hwbB1 ASN 207 HA 0.03 0.21 0.81 -0.75 4.76 5.06 3hwbB1 ASN 207 HB2 0.03 0.02 -0.18 -0.04 2.88 2.70 3hwbB1 ASN 207 HB3 0.02 -0.05 0.12 -0.04 2.79 2.84 3hwbB1 ASN 207 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3hwbB1 ASN 207 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.65 3hwbB1 GLY 208 H 0.01 0.28 0.09 -0.55 8.43 8.27 3hwbB1 GLY 208 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.83 3hwbB1 GLY 208 HA3 -0.01 0.17 0.56 -0.51 4.01 4.22 3hwbB1 LYS 209 H -0.01 0.08 0.18 -0.55 8.42 8.12 3hwbB1 LYS 209 HA -0.00 0.20 0.78 -0.75 4.32 4.55 3hwbB1 LYS 209 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 3hwbB1 LYS 209 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 3hwbB1 LYS 209 HG2 0.01 0.06 0.01 -0.04 1.46 1.49 3hwbB1 LYS 209 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 3hwbB1 LYS 209 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3hwbB1 LYS 209 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 3hwbB1 LYS 209 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3hwbB1 LYS 209 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3hwbB1 LYS 210 H -0.02 0.04 0.10 -0.55 8.42 7.99 3hwbB1 LYS 210 HA -0.04 0.26 1.00 -0.75 4.32 4.79 3hwbB1 LYS 210 HB2 -0.00 -0.07 -0.01 -0.04 1.87 1.74 3hwbB1 LYS 210 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 3hwbB1 LYS 210 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.28 3hwbB1 LYS 210 HG3 -0.03 0.12 -0.10 -0.04 1.46 1.40 3hwbB1 LYS 210 HD2 0.02 0.08 -0.31 -0.04 1.69 1.43 3hwbB1 LYS 210 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.50 3hwbB1 LYS 210 HE2 0.03 -0.04 -0.42 -0.04 2.99 2.52 3hwbB1 LYS 210 HE3 0.05 0.01 -0.16 -0.04 2.99 2.85 3hwbB1 ALA 211 H -0.17 0.82 0.31 -0.55 8.40 8.81 3hwbB1 ALA 211 HA -0.23 0.31 0.88 -0.75 4.34 4.55 3hwbB1 ALA 211 HB3 -0.81 -0.01 -0.04 -0.04 1.41 0.51 3hwbB1 GLU 212 H -0.14 0.51 0.35 -0.55 8.60 8.77 3hwbB1 GLU 212 HA -0.20 0.31 1.19 -0.75 4.29 4.84 3hwbB1 GLU 212 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 3hwbB1 GLU 212 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 3hwbB1 GLU 212 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.20 3hwbB1 GLU 212 HG3 -0.02 0.02 -0.27 -0.04 2.34 2.03 3hwbB1 GLN 213 H -0.24 0.67 0.36 -0.55 8.47 8.72 3hwbB1 GLN 213 HA -0.00 0.14 0.88 -0.75 4.36 4.63 3hwbB1 GLN 213 HB2 0.05 -0.01 0.10 -0.04 2.15 2.25 3hwbB1 GLN 213 HB3 0.05 -0.04 -0.06 -0.04 2.02 1.93 3hwbB1 GLN 213 HG2 0.03 -0.01 -0.03 -0.04 2.40 2.35 3hwbB1 GLN 213 HG3 -0.05 0.06 -0.49 -0.04 2.39 1.86 3hwbB1 GLN 213 HE21 0.29 0.27 -0.08 -0.04 6.97 7.40 3hwbB1 GLN 213 HE22 0.15 -0.04 -0.20 -0.04 7.69 7.56 3hwbB1 TRP 214 H -0.02 0.55 0.31 -0.55 7.97 8.27 3hwbB1 TRP 214 HA 0.00 0.13 0.82 -0.75 4.62 4.82 3hwbB1 TRP 214 HB2 0.17 0.25 0.33 -0.04 3.23 3.95 3hwbB1 TRP 214 HB3 0.28 -0.11 0.02 -0.04 3.23 3.38 3hwbB1 TRP 214 HD1 0.07 0.00 0.04 -0.04 7.22 7.29 3hwbB1 TRP 214 HE1 0.03 -0.01 0.02 -0.04 10.20 10.20 3hwbB1 TRP 214 HE3 0.05 0.11 -0.10 -0.04 7.59 7.62 3hwbB1 TRP 214 HZ2 0.12 -0.00 -0.02 -0.04 7.44 7.50 3hwbB1 TRP 214 HZ3 0.09 0.01 -0.03 -0.04 7.13 7.16 3hwbB1 TRP 214 HH2 0.22 0.00 -0.03 -0.04 7.19 7.34 3hwbB1 ALA 215 H 0.19 0.45 0.31 -0.55 8.40 8.81 3hwbB1 ALA 215 HA -0.46 0.24 1.00 -0.75 4.34 4.36 3hwbB1 ALA 215 HB3 -0.14 -0.00 -0.12 -0.04 1.41 1.10 3hwbB1 THR 216 H -0.10 0.69 0.47 -0.55 8.28 8.79 3hwbB1 THR 216 HA 0.03 0.20 1.07 -0.75 4.39 4.94 3hwbB1 THR 216 HB 0.10 0.07 0.25 -0.04 4.32 4.71 3hwbB1 THR 216 HG23 0.36 -0.02 0.07 -0.04 1.22 1.58 3hwbB1 GLY 217 H -0.08 0.55 0.46 -0.55 8.43 8.81 3hwbB1 GLY 217 HA2 -0.04 0.33 1.10 -0.51 4.01 4.89 3hwbB1 GLY 217 HA3 -0.31 0.02 0.35 -0.51 4.01 3.56 3hwbB1 LEU 218 H 0.07 0.56 0.45 -0.55 8.37 8.91 3hwbB1 LEU 218 HA 0.16 0.34 1.11 -0.75 4.35 5.21 3hwbB1 LEU 218 HB2 0.07 -0.04 0.20 -0.04 1.64 1.83 3hwbB1 LEU 218 HB3 0.11 0.02 0.10 -0.04 1.64 1.83 3hwbB1 LEU 218 HG 0.09 0.08 0.15 -0.04 1.64 1.92 3hwbB1 LEU 218 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.74 3hwbB1 LEU 218 HD23 0.06 -0.01 0.02 -0.04 0.89 0.93 3hwbB1 LYS 219 H 0.19 0.61 0.47 -0.55 8.42 9.14 3hwbB1 LYS 219 HA -0.04 0.44 1.08 -0.75 4.32 5.05 3hwbB1 LYS 219 HB2 -0.43 0.01 -0.04 -0.04 1.87 1.36 3hwbB1 LYS 219 HB3 -0.05 -0.05 -0.19 -0.04 1.79 1.46 3hwbB1 LYS 219 HG2 -0.04 -0.00 -0.01 -0.04 1.46 1.37 3hwbB1 LYS 219 HG3 -0.18 -0.01 -0.20 -0.04 1.46 1.02 3hwbB1 LYS 219 HD2 -0.42 0.03 -0.15 -0.04 1.69 1.11 3hwbB1 LYS 219 HD3 -0.99 0.00 -0.14 -0.04 1.68 0.51 3hwbB1 LYS 219 HE2 -0.48 -0.04 -0.13 -0.04 2.99 2.30 3hwbB1 LYS 219 HE3 -0.25 0.02 -0.13 -0.04 2.99 2.60 3hwbB1 TYR 220 H -0.12 0.40 0.24 -0.55 8.29 8.26 3hwbB1 TYR 220 HA -0.35 0.15 0.70 -0.75 4.56 4.31 3hwbB1 TYR 220 HB2 -0.28 0.01 0.05 -0.04 3.06 2.81 3hwbB1 TYR 220 HB3 -0.20 -0.04 0.21 -0.04 2.98 2.91 3hwbB1 TYR 220 HD2 -1.10 -0.02 -0.04 -0.04 7.15 5.95 3hwbB1 TYR 220 HE2 -0.37 0.08 0.01 -0.04 6.85 6.53 3hwbB1 ASP 221 H -0.48 0.63 0.00 -0.55 8.40 8.00 3hwbB1 ASP 221 HA -0.24 0.39 1.04 -0.75 4.63 5.07 3hwbB1 ASP 221 HB2 -0.18 -0.04 -0.09 -0.04 2.71 2.35 3hwbB1 ASP 221 HB3 -0.20 0.02 0.16 -0.04 2.70 2.64 3hwbB1 ALA 222 H -0.64 0.51 0.05 -0.55 8.40 7.78 3hwbB1 ALA 222 HA -0.28 0.06 0.58 -0.75 4.34 3.94 3hwbB1 ALA 222 HB3 -0.53 0.01 -0.04 -0.04 1.41 0.81 3hwbB1 ASN 223 H -0.15 0.15 0.14 -0.55 8.53 8.12 3hwbB1 ASN 223 HA -0.08 0.04 0.36 -0.75 4.76 4.32 3hwbB1 ASN 223 HB2 0.05 0.13 -0.03 -0.04 2.88 2.99 3hwbB1 ASN 223 HB3 0.02 0.03 0.20 -0.04 2.79 3.00 3hwbB1 ASN 223 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 3hwbB1 ASN 223 HD22 0.07 0.04 -0.07 -0.04 7.74 7.74 3hwbB1 ASN 224 H -0.17 0.06 -0.13 -0.55 8.53 7.74 3hwbB1 ASN 224 HA -0.26 0.02 0.24 -0.75 4.76 4.00 3hwbB1 ASN 224 HB2 -0.45 0.17 -0.01 -0.04 2.88 2.54 3hwbB1 ASN 224 HB3 -0.79 0.05 0.33 -0.04 2.79 2.34 3hwbB1 ASN 224 HD21 -0.12 -0.04 -0.06 -0.04 7.03 6.77 3hwbB1 ASN 224 HD22 -0.15 0.03 -0.11 -0.04 7.74 7.47 3hwbB1 ILE 225 H -0.09 0.26 -0.57 -0.55 8.25 7.31 3hwbB1 ILE 225 HA 0.08 0.21 1.05 -0.75 4.18 4.77 3hwbB1 ILE 225 HB 0.24 0.05 0.11 -0.04 1.89 2.24 3hwbB1 ILE 225 HG12 0.34 -0.04 -0.02 -0.04 1.49 1.72 3hwbB1 ILE 225 HG13 0.16 0.17 -0.15 -0.04 1.21 1.35 3hwbB1 ILE 225 HG23 0.15 -0.02 -0.04 -0.04 0.93 0.98 3hwbB1 ILE 225 HD13 0.17 -0.03 0.03 -0.04 0.88 1.01 3hwbB1 TYR 226 H 0.14 0.77 0.33 -0.55 8.29 8.97 3hwbB1 TYR 226 HA -0.06 0.31 0.96 -0.75 4.56 5.02 3hwbB1 TYR 226 HB2 -0.09 -0.02 -0.19 -0.04 3.06 2.72 3hwbB1 TYR 226 HB3 -0.04 -0.07 0.11 -0.04 2.98 2.95 3hwbB1 TYR 226 HD2 -0.09 -0.05 -0.13 -0.04 7.15 6.83 3hwbB1 TYR 226 HE2 -0.12 0.01 -0.11 -0.04 6.85 6.59 3hwbB1 LEU 227 H -0.20 0.38 0.19 -0.55 8.37 8.20 3hwbB1 LEU 227 HA -0.02 0.36 1.18 -0.75 4.35 5.11 3hwbB1 LEU 227 HB2 0.01 -0.07 0.25 -0.04 1.64 1.79 3hwbB1 LEU 227 HB3 0.00 0.02 0.11 -0.04 1.64 1.74 3hwbB1 LEU 227 HG 0.06 -0.04 -0.22 -0.04 1.64 1.39 3hwbB1 LEU 227 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 3hwbB1 LEU 227 HD23 0.03 0.01 0.10 -0.04 0.89 0.99 3hwbB1 ALA 228 H -0.05 0.50 0.31 -0.55 8.40 8.61 3hwbB1 ALA 228 HA -0.07 0.32 1.18 -0.75 4.34 5.01 3hwbB1 ALA 228 HB3 -0.10 -0.04 -0.14 -0.04 1.41 1.09 3hwbB1 ALA 229 H 0.06 0.56 0.37 -0.55 8.40 8.85 3hwbB1 ALA 229 HA 0.04 0.25 1.08 -0.75 4.34 4.96 3hwbB1 ALA 229 HB3 0.04 -0.00 0.11 -0.04 1.41 1.51 3hwbB1 ASN 230 H 0.03 0.72 0.42 -0.55 8.53 9.15 3hwbB1 ASN 230 HA -0.00 0.37 1.25 -0.75 4.76 5.62 3hwbB1 ASN 230 HB2 -0.02 -0.11 0.10 -0.04 2.88 2.80 3hwbB1 ASN 230 HB3 -0.06 -0.04 -0.06 -0.04 2.79 2.59 3hwbB1 ASN 230 HD21 -0.18 0.19 -0.04 -0.04 7.03 6.95 3hwbB1 ASN 230 HD22 -0.08 0.39 0.26 -0.04 7.74 8.27 3hwbB1 TYR 231 H 0.00 0.63 0.38 -0.55 8.29 8.76 3hwbB1 TYR 231 HA -0.13 0.32 0.93 -0.75 4.56 4.92 3hwbB1 TYR 231 HB2 -0.06 0.03 0.04 -0.04 3.06 3.03 3hwbB1 TYR 231 HB3 -0.08 -0.04 0.17 -0.04 2.98 2.99 3hwbB1 TYR 231 HD2 -0.09 -0.00 0.04 -0.04 7.15 7.06 3hwbB1 TYR 231 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.79 3hwbB1 GLY 232 H -0.64 0.51 0.36 -0.55 8.43 8.11 3hwbB1 GLY 232 HA2 -1.03 0.23 1.13 -0.51 4.01 3.82 3hwbB1 GLY 232 HA3 -0.50 -0.04 0.37 -0.51 4.01 3.33 3hwbB1 GLU 233 H -1.21 0.62 0.40 -0.55 8.60 7.87 3hwbB1 GLU 233 HA -0.31 0.16 0.91 -0.75 4.29 4.29 3hwbB1 GLU 233 HB2 -0.16 -0.04 0.15 -0.04 2.09 2.00 3hwbB1 GLU 233 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 3hwbB1 GLU 233 HG2 -0.20 0.13 0.27 -0.04 2.34 2.49 3hwbB1 GLU 233 HG3 -0.68 -0.09 -0.30 -0.04 2.34 1.23 3hwbB1 THR 234 H -0.08 0.15 0.27 -0.55 8.28 8.07 3hwbB1 THR 234 HA -0.00 0.32 1.15 -0.75 4.39 5.10 3hwbB1 THR 234 HB -0.01 0.11 0.09 -0.04 4.32 4.47 3hwbB1 THR 234 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 3hwbB1 ARG 235 H -0.02 0.72 0.35 -0.55 8.46 8.96 3hwbB1 ARG 235 HA 0.01 0.25 1.01 -0.75 4.34 4.85 3hwbB1 ARG 235 HB2 -0.00 -0.10 0.26 -0.04 1.90 2.01 3hwbB1 ARG 235 HB3 0.01 0.12 0.17 -0.04 1.80 2.05 3hwbB1 ARG 235 HG2 0.10 -0.09 -0.24 -0.04 1.67 1.40 3hwbB1 ARG 235 HG3 0.08 -0.00 0.01 -0.04 1.67 1.71 3hwbB1 ARG 235 HD2 0.05 0.02 0.07 -0.04 3.22 3.32 3hwbB1 ARG 235 HD3 0.04 0.13 0.19 -0.04 3.22 3.55 3hwbB1 ASN 236 H -0.00 0.33 0.11 -0.55 8.53 8.42 3hwbB1 ASN 236 HA 0.01 0.09 0.16 -0.75 4.76 4.26 3hwbB1 ASN 236 HB2 -0.13 0.12 -0.05 -0.04 2.88 2.78 3hwbB1 ASN 236 HB3 -0.09 0.01 -0.05 -0.04 2.79 2.63 3hwbB1 ASN 236 HD21 -0.01 0.07 0.08 -0.04 7.03 7.13 3hwbB1 ASN 236 HD22 -0.05 0.12 -0.14 -0.04 7.74 7.63 3hwbB1 ALA 237 H 0.00 -0.05 -0.23 -0.55 8.40 7.58 3hwbB1 ALA 237 HA -0.19 0.27 0.83 -0.75 4.34 4.49 3hwbB1 ALA 237 HB3 -0.13 -0.02 -0.21 -0.04 1.41 1.01 3hwbB1 THR 238 H 0.08 -0.04 0.00 -0.55 8.28 7.77 3hwbB1 THR 238 HA -0.01 0.21 0.50 -0.75 4.39 4.33 3hwbB1 THR 238 HB 0.03 -0.11 0.05 -0.04 4.32 4.25 3hwbB1 THR 238 HG23 -0.06 0.03 -0.17 -0.04 1.22 0.99 3hwbB1 PRO 239 HA -0.46 0.21 0.63 -0.51 4.44 4.31 3hwbB1 PRO 239 HB2 -0.34 -0.05 -0.00 -0.04 2.28 1.85 3hwbB1 PRO 239 HB3 -0.45 0.08 0.10 -0.04 2.02 1.71 3hwbB1 PRO 239 HG2 -0.30 0.02 0.05 -0.04 2.03 1.76 3hwbB1 PRO 239 HG3 0.03 0.20 0.11 -0.04 2.03 2.32 3hwbB1 PRO 239 HD2 -1.05 0.02 0.18 -0.04 3.68 2.80 3hwbB1 PRO 239 HD3 -0.16 0.19 0.33 -0.04 3.65 3.96 3hwbB1 ILE 240 H -0.26 0.40 0.04 -0.55 8.25 7.88 3hwbB1 ILE 240 HA -0.10 0.20 0.78 -0.75 4.18 4.31 3hwbB1 ILE 240 HB -0.03 -0.00 -0.12 -0.04 1.89 1.69 3hwbB1 ILE 240 HG12 -0.03 -0.07 -0.53 -0.04 1.49 0.82 3hwbB1 ILE 240 HG13 -0.06 -0.02 -0.37 -0.04 1.21 0.71 3hwbB1 ILE 240 HG23 -0.02 0.00 -0.29 -0.04 0.93 0.58 3hwbB1 ILE 240 HD13 0.01 -0.00 -0.25 -0.04 0.88 0.60 3hwbB1 THR 241 H -0.05 0.23 0.07 -0.55 8.28 7.98 3hwbB1 THR 241 HA -0.06 0.28 0.97 -0.75 4.39 4.83 3hwbB1 THR 241 HB -0.05 0.00 -0.02 -0.04 4.32 4.21 3hwbB1 THR 241 HG23 -0.05 -0.00 -0.25 -0.04 1.22 0.88 3hwbB1 ASN 242 H -0.02 0.84 0.27 -0.55 8.53 9.08 3hwbB1 ASN 242 HA 0.04 0.26 0.95 -0.75 4.76 5.25 3hwbB1 ASN 242 HB2 0.03 0.04 0.08 -0.04 2.88 2.99 3hwbB1 ASN 242 HB3 0.03 -0.12 0.21 -0.04 2.79 2.87 3hwbB1 ASN 242 HD21 0.29 0.27 0.12 -0.04 7.03 7.67 3hwbB1 ASN 242 HD22 0.17 0.09 0.19 -0.04 7.74 8.14 3hwbB1 LYS 243 H -0.04 0.89 0.27 -0.55 8.42 8.99 3hwbB1 LYS 243 HA -0.09 0.04 0.37 -0.75 4.32 3.89 3hwbB1 LYS 243 HB2 -0.34 -0.00 0.19 -0.04 1.87 1.68 3hwbB1 LYS 243 HB3 -0.29 -0.03 0.04 -0.04 1.79 1.47 3hwbB1 LYS 243 HG2 -0.09 0.00 -0.02 -0.04 1.46 1.32 3hwbB1 LYS 243 HG3 -0.13 0.31 0.10 -0.04 1.46 1.71 3hwbB1 LYS 243 HD2 -0.12 -0.02 0.03 -0.04 1.69 1.54 3hwbB1 LYS 243 HD3 -0.09 -0.07 -0.01 -0.04 1.68 1.47 3hwbB1 LYS 243 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.83 3hwbB1 LYS 243 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 3hwbB1 PHE 244 H 0.09 0.12 -0.19 -0.55 8.34 7.80 3hwbB1 PHE 244 HA -0.00 0.13 0.44 -0.75 4.62 4.44 3hwbB1 PHE 244 HB2 0.00 0.01 0.02 -0.04 3.15 3.14 3hwbB1 PHE 244 HB3 0.00 0.02 0.01 -0.04 3.06 3.04 3hwbB1 PHE 244 HD2 0.00 0.05 -0.05 -0.04 7.28 7.24 3hwbB1 PHE 244 HE2 0.01 0.08 -0.04 -0.04 7.38 7.39 3hwbB1 PHE 244 HZ 0.01 0.05 -0.06 -0.04 7.32 7.28 3hwbB1 THR 245 H 0.10 0.05 -0.30 -0.55 8.28 7.59 3hwbB1 THR 245 HA 0.06 0.25 0.85 -0.75 4.39 4.80 3hwbB1 THR 245 HB 0.04 0.04 0.04 -0.04 4.32 4.39 3hwbB1 THR 245 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 3hwbB1 ASN 246 H 0.01 0.16 -0.19 -0.55 8.53 7.96 3hwbB1 ASN 246 HA -0.02 0.04 0.30 -0.75 4.76 4.32 3hwbB1 ASN 246 HB2 -0.01 0.00 -0.11 -0.04 2.88 2.73 3hwbB1 ASN 246 HB3 -0.00 0.13 0.23 -0.04 2.79 3.10 3hwbB1 ASN 246 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 3hwbB1 ASN 246 HD22 -0.01 0.03 0.09 -0.04 7.74 7.80 3hwbB1 THR 247 H -0.00 0.34 0.09 -0.55 8.28 8.16 3hwbB1 THR 247 HA -0.01 0.22 0.91 -0.75 4.39 4.76 3hwbB1 THR 247 HB 0.01 -0.14 0.05 -0.04 4.32 4.20 3hwbB1 THR 247 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 3hwbB1 SER 248 H -0.03 0.26 0.16 -0.55 8.46 8.30 3hwbB1 SER 248 HA -0.09 0.23 1.10 -0.75 4.49 4.98 3hwbB1 SER 248 HB2 -0.07 -0.02 -0.07 -0.04 3.95 3.74 3hwbB1 SER 248 HB3 -0.07 -0.02 0.09 -0.04 3.93 3.89 3hwbB1 GLY 249 H -0.18 0.55 0.19 -0.55 8.43 8.45 3hwbB1 GLY 249 HA2 -0.15 0.08 0.48 -0.51 4.01 3.91 3hwbB1 GLY 249 HA3 -0.04 0.03 0.44 -0.51 4.01 3.93 3hwbB1 PHE 250 H 0.11 0.65 0.00 -0.55 8.34 8.55 3hwbB1 PHE 250 HA -0.03 0.10 0.79 -0.75 4.62 4.73 3hwbB1 PHE 250 HB2 0.01 0.06 -0.13 -0.04 3.15 3.05 3hwbB1 PHE 250 HB3 0.01 -0.08 -0.42 -0.04 3.06 2.52 3hwbB1 PHE 250 HD2 0.02 -0.02 -0.53 -0.04 7.28 6.71 3hwbB1 PHE 250 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 3hwbB1 PHE 250 HZ -0.01 0.26 0.04 -0.04 7.32 7.57 3hwbB1 ALA 251 H 0.11 1.04 0.16 -0.55 8.40 9.17 3hwbB1 ALA 251 HA 0.05 0.01 0.58 -0.75 4.34 4.22 3hwbB1 ALA 251 HB3 0.03 -0.02 0.00 -0.04 1.41 1.38 3hwbB1 ASN 252 H 0.04 0.18 0.18 -0.55 8.53 8.38 3hwbB1 ASN 252 HA 0.04 0.00 0.48 -0.75 4.76 4.52 3hwbB1 ASN 252 HB2 0.03 0.02 0.21 -0.04 2.88 3.10 3hwbB1 ASN 252 HB3 0.03 0.12 0.13 -0.04 2.79 3.03 3hwbB1 ASN 252 HD21 0.02 0.04 0.14 -0.04 7.03 7.20 3hwbB1 ASN 252 HD22 0.03 0.03 0.16 -0.04 7.74 7.92 3hwbB1 LYS 253 H 0.03 0.18 0.06 -0.55 8.42 8.13 3hwbB1 LYS 253 HA 0.02 0.32 0.79 -0.75 4.32 4.70 3hwbB1 LYS 253 HB2 0.03 0.10 -0.16 -0.04 1.87 1.80 3hwbB1 LYS 253 HB3 0.03 -0.13 -0.00 -0.04 1.79 1.64 3hwbB1 LYS 253 HG2 0.03 0.02 -0.08 -0.04 1.46 1.40 3hwbB1 LYS 253 HG3 0.05 0.05 0.12 -0.04 1.46 1.65 3hwbB1 LYS 253 HD2 0.04 0.02 -0.03 -0.04 1.69 1.69 3hwbB1 LYS 253 HD3 0.04 -0.08 -0.07 -0.04 1.68 1.53 3hwbB1 LYS 253 HE2 0.08 0.02 -0.01 -0.04 2.99 3.05 3hwbB1 LYS 253 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 3hwbB1 THR 254 H -0.00 0.44 0.39 -0.55 8.28 8.56 3hwbB1 THR 254 HA -0.00 0.32 1.13 -0.75 4.39 5.09 3hwbB1 THR 254 HB -0.03 -0.01 -0.01 -0.04 4.32 4.24 3hwbB1 THR 254 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 3hwbB1 GLN 255 H -0.03 0.47 0.31 -0.55 8.47 8.68 3hwbB1 GLN 255 HA -0.18 0.21 0.99 -0.75 4.36 4.63 3hwbB1 GLN 255 HB2 0.01 -0.05 0.23 -0.04 2.15 2.30 3hwbB1 GLN 255 HB3 0.05 0.04 0.08 -0.04 2.02 2.14 3hwbB1 GLN 255 HG2 0.05 0.06 0.03 -0.04 2.40 2.50 3hwbB1 GLN 255 HG3 0.02 -0.06 -0.33 -0.04 2.39 1.98 3hwbB1 GLN 255 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.97 3hwbB1 GLN 255 HE22 0.11 0.02 -0.03 -0.04 7.69 7.75 3hwbB1 ASP 256 H -0.37 0.76 0.40 -0.55 8.40 8.64 3hwbB1 ASP 256 HA -0.11 0.22 1.12 -0.75 4.63 5.11 3hwbB1 ASP 256 HB2 -0.25 -0.08 0.15 -0.04 2.71 2.49 3hwbB1 ASP 256 HB3 -0.13 -0.04 0.01 -0.04 2.70 2.50 3hwbB1 VAL 257 H -0.10 0.80 0.49 -0.55 8.24 8.88 3hwbB1 VAL 257 HA 0.05 0.30 1.13 -0.75 4.13 4.85 3hwbB1 VAL 257 HB 0.01 -0.07 0.23 -0.04 2.12 2.25 3hwbB1 VAL 257 HG13 0.12 0.01 -0.06 -0.04 0.97 0.99 3hwbB1 VAL 257 HG23 0.17 0.01 -0.12 -0.04 0.95 0.96 3hwbB1 LEU 258 H -0.00 0.80 0.40 -0.55 8.37 9.03 3hwbB1 LEU 258 HA -0.11 0.21 1.16 -0.75 4.35 4.85 3hwbB1 LEU 258 HB2 -0.03 -0.02 0.15 -0.04 1.64 1.70 3hwbB1 LEU 258 HB3 -0.02 0.04 -0.00 -0.04 1.64 1.62 3hwbB1 LEU 258 HG -0.05 0.00 -0.06 -0.04 1.64 1.49 3hwbB1 LEU 258 HD13 -0.08 -0.01 0.06 -0.04 0.93 0.85 3hwbB1 LEU 258 HD23 -0.10 0.00 -0.31 -0.04 0.89 0.44 3hwbB1 LEU 259 H -0.03 0.75 0.48 -0.55 8.37 9.03 3hwbB1 LEU 259 HA 0.04 0.30 1.10 -0.75 4.35 5.05 3hwbB1 LEU 259 HB2 0.14 -0.10 0.21 -0.04 1.64 1.84 3hwbB1 LEU 259 HB3 0.07 0.06 0.09 -0.04 1.64 1.81 3hwbB1 LEU 259 HG 0.10 -0.05 -0.34 -0.04 1.64 1.31 3hwbB1 LEU 259 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 3hwbB1 LEU 259 HD23 0.04 0.02 0.10 -0.04 0.89 1.01 3hwbB1 VAL 260 H 0.05 0.75 0.43 -0.55 8.24 8.93 3hwbB1 VAL 260 HA 0.09 0.09 1.05 -0.75 4.13 4.60 3hwbB1 VAL 260 HB 0.12 -0.03 0.11 -0.04 2.12 2.28 3hwbB1 VAL 260 HG13 0.19 0.02 -0.20 -0.04 0.97 0.94 3hwbB1 VAL 260 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 3hwbB1 ALA 261 H 0.10 0.50 0.33 -0.55 8.40 8.78 3hwbB1 ALA 261 HA 0.09 0.24 1.08 -0.75 4.34 4.99 3hwbB1 ALA 261 HB3 0.07 -0.00 0.14 -0.04 1.41 1.58 3hwbB1 GLN 262 H 0.14 0.72 0.39 -0.55 8.47 9.18 3hwbB1 GLN 262 HA 0.11 0.23 1.08 -0.75 4.36 5.02 3hwbB1 GLN 262 HB2 0.14 -0.03 0.05 -0.04 2.15 2.27 3hwbB1 GLN 262 HB3 0.04 0.08 -0.00 -0.04 2.02 2.10 3hwbB1 GLN 262 HG2 0.08 0.04 0.03 -0.04 2.40 2.51 3hwbB1 GLN 262 HG3 0.12 -0.18 -0.43 -0.04 2.39 1.87 3hwbB1 GLN 262 HE21 -0.02 0.45 -0.25 -0.04 6.97 7.11 3hwbB1 GLN 262 HE22 0.04 -0.15 -0.16 -0.04 7.69 7.38 3hwbB1 TYR 263 H 0.11 0.45 0.28 -0.55 8.29 8.59 3hwbB1 TYR 263 HA -0.10 0.33 1.02 -0.75 4.56 5.05 3hwbB1 TYR 263 HB2 -0.11 -0.04 -0.05 -0.04 3.06 2.82 3hwbB1 TYR 263 HB3 -0.23 -0.06 0.08 -0.04 2.98 2.73 3hwbB1 TYR 263 HD2 -0.89 -0.05 -0.12 -0.04 7.15 6.05 3hwbB1 TYR 263 HE2 -0.52 -0.04 -0.06 -0.04 6.85 6.18 3hwbB1 GLN 264 H -0.86 0.66 0.30 -0.55 8.47 8.02 3hwbB1 GLN 264 HA -0.22 0.21 1.06 -0.75 4.36 4.66 3hwbB1 GLN 264 HB2 -0.24 -0.00 -0.04 -0.04 2.15 1.83 3hwbB1 GLN 264 HB3 -0.37 -0.10 0.17 -0.04 2.02 1.68 3hwbB1 GLN 264 HG2 -0.23 -0.09 -0.07 -0.04 2.40 1.96 3hwbB1 GLN 264 HG3 -0.23 0.10 -0.30 -0.04 2.39 1.92 3hwbB1 GLN 264 HE21 0.01 0.12 -0.20 -0.04 6.97 6.85 3hwbB1 GLN 264 HE22 -0.13 0.22 -0.11 -0.04 7.69 7.63 3hwbB1 PHE 265 H -0.07 0.60 0.28 -0.55 8.34 8.59 3hwbB1 PHE 265 HA -0.09 0.10 0.71 -0.75 4.62 4.59 3hwbB1 PHE 265 HB2 -0.73 0.09 0.18 -0.04 3.15 2.65 3hwbB1 PHE 265 HB3 -0.75 -0.17 0.13 -0.04 3.06 2.23 3hwbB1 PHE 265 HD2 0.10 0.09 0.04 -0.04 7.28 7.46 3hwbB1 PHE 265 HE2 0.13 -0.00 -0.00 -0.04 7.38 7.46 3hwbB1 PHE 265 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 3hwbB1 ASP 266 H 0.13 0.14 0.18 -0.55 8.40 8.30 3hwbB1 ASP 266 HA -0.04 0.17 0.42 -0.75 4.63 4.43 3hwbB1 ASP 266 HB2 0.15 -0.04 0.12 -0.04 2.71 2.91 3hwbB1 ASP 266 HB3 0.07 0.03 0.08 -0.04 2.70 2.85 3hwbB1 PHE 267 H -0.21 -0.01 -0.22 -0.55 8.34 7.35 3hwbB1 PHE 267 HA 0.03 0.24 0.73 -0.75 4.62 4.87 3hwbB1 PHE 267 HB2 0.09 0.05 0.17 -0.04 3.15 3.41 3hwbB1 PHE 267 HB3 0.06 -0.00 0.05 -0.04 3.06 3.13 3hwbB1 PHE 267 HD2 0.14 0.02 -0.04 -0.04 7.28 7.36 3hwbB1 PHE 267 HE2 -0.10 0.01 0.01 -0.04 7.38 7.26 3hwbB1 PHE 267 HZ -0.52 0.03 0.01 -0.04 7.32 6.79 3hwbB1 GLY 268 H -0.25 0.26 -0.40 -0.55 8.43 7.50 3hwbB1 GLY 268 HA2 -0.20 0.09 0.28 -0.51 4.01 3.67 3hwbB1 GLY 268 HA3 -0.53 0.29 0.79 -0.51 4.01 4.05 3hwbB1 LEU 269 H -0.38 -0.00 -0.13 -0.55 8.37 7.32 3hwbB1 LEU 269 HA 0.11 0.09 0.47 -0.75 4.35 4.27 3hwbB1 LEU 269 HB2 0.32 0.01 0.04 -0.04 1.64 1.97 3hwbB1 LEU 269 HB3 -0.13 -0.07 0.10 -0.04 1.64 1.50 3hwbB1 LEU 269 HG 0.18 0.03 -0.15 -0.04 1.64 1.67 3hwbB1 LEU 269 HD13 0.17 0.00 -0.12 -0.04 0.93 0.94 3hwbB1 LEU 269 HD23 0.11 -0.00 -0.03 -0.04 0.89 0.92 3hwbB1 ARG 270 H 0.10 0.26 0.17 -0.55 8.46 8.45 3hwbB1 ARG 270 HA 0.10 0.35 1.13 -0.75 4.34 5.18 3hwbB1 ARG 270 HB2 0.19 0.07 0.06 -0.04 1.90 2.18 3hwbB1 ARG 270 HB3 0.15 -0.14 0.34 -0.04 1.80 2.11 3hwbB1 ARG 270 HG2 0.03 0.06 -0.06 -0.04 1.67 1.67 3hwbB1 ARG 270 HG3 -0.04 -0.04 -0.03 -0.04 1.67 1.53 3hwbB1 ARG 270 HD2 0.28 0.00 -0.02 -0.04 3.22 3.43 3hwbB1 ARG 270 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 3hwbB1 PRO 271 HA 0.13 0.09 0.84 -0.51 4.44 4.99 3hwbB1 PRO 271 HB2 0.19 0.00 0.06 -0.04 2.28 2.49 3hwbB1 PRO 271 HB3 0.17 0.02 0.16 -0.04 2.02 2.33 3hwbB1 PRO 271 HG2 0.53 0.02 0.06 -0.04 2.03 2.60 3hwbB1 PRO 271 HG3 0.27 -0.02 0.05 -0.04 2.03 2.28 3hwbB1 PRO 271 HD2 0.27 0.30 0.28 -0.04 3.68 4.49 3hwbB1 PRO 271 HD3 0.39 0.06 -0.25 -0.04 3.65 3.81 3hwbB1 SER 272 H 0.11 0.66 0.50 -0.55 8.46 9.19 3hwbB1 SER 272 HA 0.10 0.26 1.02 -0.75 4.49 5.12 3hwbB1 SER 272 HB2 0.07 0.12 -0.19 -0.04 3.95 3.91 3hwbB1 SER 272 HB3 0.09 -0.13 0.01 -0.04 3.93 3.86 3hwbB1 ILE 273 H 0.10 0.77 0.40 -0.55 8.25 8.98 3hwbB1 ILE 273 HA 0.12 0.33 1.10 -0.75 4.18 4.97 3hwbB1 ILE 273 HB 0.09 0.00 0.23 -0.04 1.89 2.17 3hwbB1 ILE 273 HG12 0.09 -0.03 0.06 -0.04 1.49 1.57 3hwbB1 ILE 273 HG13 0.11 0.09 0.11 -0.04 1.21 1.48 3hwbB1 ILE 273 HG23 0.12 -0.01 -0.02 -0.04 0.93 0.98 3hwbB1 ILE 273 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.80 3hwbB1 ALA 274 H 0.14 0.58 0.40 -0.55 8.40 8.97 3hwbB1 ALA 274 HA 0.10 0.20 1.05 -0.75 4.34 4.92 3hwbB1 ALA 274 HB3 0.09 -0.00 0.06 -0.04 1.41 1.52 3hwbB1 TYR 275 H 0.05 0.74 0.45 -0.55 8.29 8.98 3hwbB1 TYR 275 HA -0.40 0.19 1.03 -0.75 4.56 4.63 3hwbB1 TYR 275 HB2 -0.20 0.03 0.02 -0.04 3.06 2.87 3hwbB1 TYR 275 HB3 -0.15 -0.04 0.13 -0.04 2.98 2.88 3hwbB1 TYR 275 HD2 -0.96 0.00 -0.01 -0.04 7.15 6.15 3hwbB1 TYR 275 HE2 -0.43 -0.02 -0.05 -0.04 6.85 6.31 3hwbB1 THR 276 H -1.23 0.52 0.32 -0.55 8.28 7.34 3hwbB1 THR 276 HA -0.53 0.31 1.06 -0.75 4.39 4.48 3hwbB1 THR 276 HB -1.49 -0.07 0.03 -0.04 4.32 2.76 3hwbB1 THR 276 HG23 -0.26 -0.01 -0.11 -0.04 1.22 0.80 3hwbB1 LYS 277 H -0.39 0.75 0.40 -0.55 8.42 8.63 3hwbB1 LYS 277 HA -0.31 0.28 0.89 -0.75 4.32 4.43 3hwbB1 LYS 277 HB2 -0.47 0.01 -0.03 -0.04 1.87 1.35 3hwbB1 LYS 277 HB3 -0.12 -0.02 0.18 -0.04 1.79 1.79 3hwbB1 LYS 277 HG2 -0.05 -0.02 -0.09 -0.04 1.46 1.26 3hwbB1 LYS 277 HG3 -0.09 0.00 0.14 -0.04 1.46 1.47 3hwbB1 LYS 277 HD2 0.13 0.01 0.00 -0.04 1.69 1.79 3hwbB1 LYS 277 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 3hwbB1 LYS 277 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 3hwbB1 LYS 277 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3hwbB1 SER 278 H -0.10 0.82 0.39 -0.55 8.46 9.02 3hwbB1 SER 278 HA -0.06 0.35 1.01 -0.75 4.49 5.04 3hwbB1 SER 278 HB2 -0.05 -0.01 -0.05 -0.04 3.95 3.79 3hwbB1 SER 278 HB3 -0.01 -0.11 0.18 -0.04 3.93 3.95 3hwbB1 LYS 279 H -0.02 0.53 0.31 -0.55 8.42 8.69 3hwbB1 LYS 279 HA 0.01 0.06 1.24 -0.75 4.32 4.88 3hwbB1 LYS 279 HB2 0.02 0.07 -0.05 -0.04 1.87 1.86 3hwbB1 LYS 279 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 3hwbB1 LYS 279 HG2 0.01 0.11 0.15 -0.04 1.46 1.69 3hwbB1 LYS 279 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 3hwbB1 LYS 279 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 3hwbB1 LYS 279 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 3hwbB1 LYS 279 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 3hwbB1 LYS 279 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.89 3hwbB1 ALA 280 H 0.02 0.84 0.47 -0.55 8.40 9.18 3hwbB1 ALA 280 HA 0.02 0.21 0.98 -0.75 4.34 4.79 3hwbB1 ALA 280 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 3hwbB1 LYS 281 H 0.02 0.95 0.52 -0.55 8.42 9.36 3hwbB1 LYS 281 HA 0.02 0.17 0.94 -0.75 4.32 4.70 3hwbB1 LYS 281 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.83 3hwbB1 LYS 281 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 3hwbB1 LYS 281 HG2 0.02 0.01 -0.42 -0.04 1.46 1.03 3hwbB1 LYS 281 HG3 0.03 0.01 -0.15 -0.04 1.46 1.31 3hwbB1 LYS 281 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3hwbB1 LYS 281 HD3 0.03 -0.01 -0.14 -0.04 1.68 1.52 3hwbB1 LYS 281 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3hwbB1 LYS 281 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 3hwbB1 ASP 282 H 0.02 0.12 0.09 -0.55 8.40 8.09 3hwbB1 ASP 282 HA 0.02 0.03 0.33 -0.75 4.63 4.26 3hwbB1 ASP 282 HB2 0.02 0.09 -0.04 -0.04 2.71 2.75 3hwbB1 ASP 282 HB3 0.02 0.03 0.20 -0.04 2.70 2.91 3hwbB1 VAL 283 H 0.02 0.40 -0.04 -0.55 8.24 8.07 3hwbB1 VAL 283 HA 0.03 0.07 0.55 -0.75 4.13 4.03 3hwbB1 VAL 283 HB 0.02 -0.24 -0.02 -0.04 2.12 1.85 3hwbB1 VAL 283 HG13 0.02 0.04 -0.20 -0.04 0.97 0.79 3hwbB1 VAL 283 HG23 0.02 0.03 -0.13 -0.04 0.95 0.83 3hwbB1 GLU 284 H 0.02 0.14 0.20 -0.55 8.60 8.43 3hwbB1 GLU 284 HA 0.02 0.03 0.36 -0.75 4.29 3.94 3hwbB1 GLU 284 HB2 0.02 0.10 0.25 -0.04 2.09 2.42 3hwbB1 GLU 284 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 3hwbB1 GLU 284 HG2 0.03 -0.19 0.28 -0.04 2.34 2.42 3hwbB1 GLU 284 HG3 0.03 0.29 0.08 -0.04 2.34 2.70 3hwbB1 GLY 285 H 0.01 0.16 0.16 -0.55 8.43 8.22 3hwbB1 GLY 285 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 3hwbB1 GLY 285 HA3 0.01 0.17 0.61 -0.51 4.01 4.29 3hwbB1 ILE 286 H 0.01 0.20 -0.60 -0.55 8.25 7.31 3hwbB1 ILE 286 HA 0.00 0.25 0.92 -0.75 4.18 4.59 3hwbB1 ILE 286 HB 0.02 -0.13 -0.16 -0.04 1.89 1.58 3hwbB1 ILE 286 HG12 0.01 0.06 -0.19 -0.04 1.49 1.33 3hwbB1 ILE 286 HG13 0.01 0.01 -0.48 -0.04 1.21 0.72 3hwbB1 ILE 286 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.62 3hwbB1 ILE 286 HD13 0.04 -0.02 -0.27 -0.04 0.88 0.59 3hwbB1 GLY 287 H 0.02 0.12 0.01 -0.55 8.43 8.04 3hwbB1 GLY 287 HA2 0.02 -0.08 0.38 -0.51 4.01 3.83 3hwbB1 GLY 287 HA3 0.02 0.24 0.89 -0.51 4.01 4.65 3hwbB1 ASP 288 H 0.02 0.30 0.04 -0.55 8.40 8.20 3hwbB1 ASP 288 HA 0.02 0.41 0.98 -0.75 4.63 5.29 3hwbB1 ASP 288 HB2 0.02 0.01 0.18 -0.04 2.71 2.88 3hwbB1 ASP 288 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 3hwbB1 VAL 289 H 0.02 0.58 0.26 -0.55 8.24 8.56 3hwbB1 VAL 289 HA 0.03 0.15 0.88 -0.75 4.13 4.44 3hwbB1 VAL 289 HB 0.03 0.00 -0.09 -0.04 2.12 2.02 3hwbB1 VAL 289 HG13 0.05 0.02 0.02 -0.04 0.97 1.02 3hwbB1 VAL 289 HG23 0.03 0.05 -0.37 -0.04 0.95 0.62 3hwbB1 ASP 290 H 0.03 0.14 0.15 -0.55 8.40 8.17 3hwbB1 ASP 290 HA 0.02 0.06 0.88 -0.75 4.63 4.84 3hwbB1 ASP 290 HB2 0.03 -0.05 0.17 -0.04 2.71 2.82 3hwbB1 ASP 290 HB3 0.02 0.05 -0.09 -0.04 2.70 2.64 3hwbB1 LEU 291 H 0.02 0.63 0.47 -0.55 8.37 8.95 3hwbB1 LEU 291 HA 0.05 0.12 0.70 -0.75 4.35 4.46 3hwbB1 LEU 291 HB2 0.06 -0.04 0.10 -0.04 1.64 1.72 3hwbB1 LEU 291 HB3 0.08 0.05 -0.01 -0.04 1.64 1.72 3hwbB1 LEU 291 HG 0.03 -0.05 0.01 -0.04 1.64 1.60 3hwbB1 LEU 291 HD13 0.04 0.00 -0.13 -0.04 0.93 0.80 3hwbB1 LEU 291 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.71 3hwbB1 VAL 292 H 0.02 0.33 0.28 -0.55 8.24 8.33 3hwbB1 VAL 292 HA 0.12 0.23 0.84 -0.75 4.13 4.58 3hwbB1 VAL 292 HB -0.00 -0.11 0.02 -0.04 2.12 1.99 3hwbB1 VAL 292 HG13 0.22 0.00 -0.14 -0.04 0.97 1.01 3hwbB1 VAL 292 HG23 0.11 0.03 -0.23 -0.04 0.95 0.82 3hwbB1 ASN 293 H 0.08 0.25 0.01 -0.55 8.53 8.32 3hwbB1 ASN 293 HA -0.30 0.38 0.79 -0.75 4.76 4.87 3hwbB1 ASN 293 HB2 -0.05 -0.01 -0.17 -0.04 2.88 2.61 3hwbB1 ASN 293 HB3 -0.00 -0.04 -0.08 -0.04 2.79 2.63 3hwbB1 ASN 293 HD21 0.07 0.02 -0.04 -0.04 7.03 7.04 3hwbB1 ASN 293 HD22 0.04 0.04 -0.14 -0.04 7.74 7.64 3hwbB1 TYR 294 H -0.66 0.60 0.37 -0.55 8.29 8.06 3hwbB1 TYR 294 HA -0.08 0.15 0.67 -0.75 4.56 4.54 3hwbB1 TYR 294 HB2 -0.26 0.05 -0.15 -0.04 3.06 2.66 3hwbB1 TYR 294 HB3 -0.29 0.01 -0.13 -0.04 2.98 2.53 3hwbB1 TYR 294 HD2 -0.26 -0.00 -0.42 -0.04 7.15 6.42 3hwbB1 TYR 294 HE2 -0.08 0.01 -0.16 -0.04 6.85 6.58 3hwbB1 PHE 295 H 0.27 0.54 0.29 -0.55 8.34 8.89 3hwbB1 PHE 295 HA 0.10 0.23 1.05 -0.75 4.62 5.24 3hwbB1 PHE 295 HB2 0.03 -0.01 0.25 -0.04 3.15 3.37 3hwbB1 PHE 295 HB3 0.06 0.06 0.10 -0.04 3.06 3.24 3hwbB1 PHE 295 HD2 0.08 0.03 -0.00 -0.04 7.28 7.35 3hwbB1 PHE 295 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 3hwbB1 PHE 295 HZ -0.10 -0.01 -0.01 -0.04 7.32 7.16 3hwbB1 GLU 296 H 0.18 0.77 0.33 -0.55 8.60 9.33 3hwbB1 GLU 296 HA 0.04 0.15 0.93 -0.75 4.29 4.65 3hwbB1 GLU 296 HB2 0.34 -0.08 -0.06 -0.04 2.09 2.26 3hwbB1 GLU 296 HB3 0.16 -0.07 0.12 -0.04 1.99 2.16 3hwbB1 GLU 296 HG2 0.08 0.09 -0.08 -0.04 2.34 2.39 3hwbB1 GLU 296 HG3 0.15 -0.09 -0.15 -0.04 2.34 2.21 3hwbB1 VAL 297 H 0.04 0.70 0.44 -0.55 8.24 8.88 3hwbB1 VAL 297 HA 0.12 0.29 1.09 -0.75 4.13 4.88 3hwbB1 VAL 297 HB 0.21 -0.03 0.23 -0.04 2.12 2.50 3hwbB1 VAL 297 HG13 0.14 -0.00 0.01 -0.04 0.97 1.08 3hwbB1 VAL 297 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.91 3hwbB1 GLY 298 H 0.12 0.71 0.48 -0.55 8.43 9.19 3hwbB1 GLY 298 HA2 0.14 0.16 0.80 -0.51 4.01 4.60 3hwbB1 GLY 298 HA3 0.13 -0.05 0.52 -0.51 4.01 4.11 3hwbB1 ALA 299 H 0.12 0.45 0.37 -0.55 8.40 8.80 3hwbB1 ALA 299 HA 0.10 0.27 0.72 -0.75 4.34 4.68 3hwbB1 ALA 299 HB3 0.11 -0.00 -0.03 -0.04 1.41 1.44 3hwbB1 THR 300 H 0.06 0.62 0.21 -0.55 8.28 8.63 3hwbB1 THR 300 HA 0.04 0.20 1.16 -0.75 4.39 5.03 3hwbB1 THR 300 HB -0.15 0.04 0.16 -0.04 4.32 4.34 3hwbB1 THR 300 HG23 -0.50 0.00 -0.24 -0.04 1.22 0.44 3hwbB1 TYR 301 H 0.03 0.64 0.32 -0.55 8.29 8.73 3hwbB1 TYR 301 HA -0.11 0.17 0.75 -0.75 4.56 4.61 3hwbB1 TYR 301 HB2 -0.11 -0.06 0.01 -0.04 3.06 2.86 3hwbB1 TYR 301 HB3 -0.27 -0.02 0.20 -0.04 2.98 2.85 3hwbB1 TYR 301 HD2 -0.74 -0.11 -0.13 -0.04 7.15 6.13 3hwbB1 TYR 301 HE2 -0.23 -0.04 -0.07 -0.04 6.85 6.47 3hwbB1 TYR 302 H -0.17 0.68 0.17 -0.55 8.29 8.41 3hwbB1 TYR 302 HA -0.06 0.02 0.86 -0.75 4.56 4.62 3hwbB1 TYR 302 HB2 -0.19 0.02 0.19 -0.04 3.06 3.04 3hwbB1 TYR 302 HB3 -0.09 0.14 0.03 -0.04 2.98 3.02 3hwbB1 TYR 302 HD2 -0.07 0.15 -0.01 -0.04 7.15 7.19 3hwbB1 TYR 302 HE2 -0.05 0.00 -0.08 -0.04 6.85 6.68 3hwbB1 PHE 303 H 0.19 0.26 0.31 -0.55 8.34 8.55 3hwbB1 PHE 303 HA -0.02 0.05 0.52 -0.75 4.62 4.42 3hwbB1 PHE 303 HB2 0.09 -0.01 0.10 -0.04 3.15 3.29 3hwbB1 PHE 303 HB3 0.10 -0.04 0.02 -0.04 3.06 3.10 3hwbB1 PHE 303 HD2 0.18 0.00 -0.11 -0.04 7.28 7.31 3hwbB1 PHE 303 HE2 0.13 -0.02 -0.04 -0.04 7.38 7.40 3hwbB1 PHE 303 HZ 0.08 -0.02 -0.02 -0.04 7.32 7.32 3hwbB1 ASN 304 H 0.23 0.41 0.18 -0.55 8.53 8.80 3hwbB1 ASN 304 HA 0.06 0.21 0.28 -0.75 4.76 4.55 3hwbB1 ASN 304 HB2 0.06 -0.10 0.25 -0.04 2.88 3.05 3hwbB1 ASN 304 HB3 0.10 0.20 0.07 -0.04 2.79 3.12 3hwbB1 ASN 304 HD21 0.10 0.06 0.03 -0.04 7.03 7.18 3hwbB1 ASN 304 HD22 0.07 0.07 0.06 -0.04 7.74 7.90 3hwbB1 LYS 305 H 0.03 0.16 0.14 -0.55 8.42 8.20 3hwbB1 LYS 305 HA -0.01 0.19 0.54 -0.75 4.32 4.28 3hwbB1 LYS 305 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 3hwbB1 LYS 305 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 3hwbB1 LYS 305 HG2 0.02 -0.07 0.10 -0.04 1.46 1.47 3hwbB1 LYS 305 HG3 0.02 0.04 -0.12 -0.04 1.46 1.36 3hwbB1 LYS 305 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 3hwbB1 LYS 305 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3hwbB1 LYS 305 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3hwbB1 LYS 305 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3hwbB1 ASN 306 H 0.08 -0.15 -0.29 -0.55 8.53 7.62 3hwbB1 ASN 306 HA -0.04 0.33 0.99 -0.75 4.76 5.29 3hwbB1 ASN 306 HB2 0.10 -0.09 0.06 -0.04 2.88 2.91 3hwbB1 ASN 306 HB3 -0.01 0.07 0.12 -0.04 2.79 2.93 3hwbB1 ASN 306 HD21 0.03 -0.08 -0.00 -0.04 7.03 6.93 3hwbB1 ASN 306 HD22 -0.05 0.43 0.21 -0.04 7.74 8.28 3hwbB1 MET 307 H 0.15 -0.08 0.04 -0.55 8.47 8.03 3hwbB1 MET 307 HA 0.17 0.40 1.16 -0.75 4.52 5.49 3hwbB1 MET 307 HB2 0.16 -0.03 -0.01 -0.04 2.15 2.22 3hwbB1 MET 307 HB3 0.16 -0.10 0.09 -0.04 2.03 2.14 3hwbB1 MET 307 HG2 -0.17 -0.04 -0.00 -0.04 2.63 2.38 3hwbB1 MET 307 HG3 0.05 0.04 0.03 -0.04 2.56 2.64 3hwbB1 MET 307 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 3hwbB1 SER 308 H 0.21 0.68 0.41 -0.55 8.46 9.21 3hwbB1 SER 308 HA 0.33 0.05 0.85 -0.75 4.49 4.97 3hwbB1 SER 308 HB2 -0.25 0.03 -0.10 -0.04 3.95 3.59 3hwbB1 SER 308 HB3 0.13 0.08 -0.14 -0.04 3.93 3.97 3hwbB1 THR 309 H 0.09 0.62 0.36 -0.55 8.28 8.80 3hwbB1 THR 309 HA 0.01 0.22 1.02 -0.75 4.39 4.89 3hwbB1 THR 309 HB 0.06 0.04 0.14 -0.04 4.32 4.53 3hwbB1 THR 309 HG23 0.24 -0.02 0.02 -0.04 1.22 1.42 3hwbB1 TYR 310 H -0.34 0.57 0.39 -0.55 8.29 8.36 3hwbB1 TYR 310 HA 0.00 0.22 1.06 -0.75 4.56 5.09 3hwbB1 TYR 310 HB2 -0.00 -0.03 -0.05 -0.04 3.06 2.94 3hwbB1 TYR 310 HB3 -0.07 0.00 -0.11 -0.04 2.98 2.76 3hwbB1 TYR 310 HD2 -0.01 -0.06 -0.34 -0.04 7.15 6.69 3hwbB1 TYR 310 HE2 0.00 -0.05 -0.23 -0.04 6.85 6.54 3hwbB1 VAL 311 H 0.17 0.50 0.35 -0.55 8.24 8.71 3hwbB1 VAL 311 HA 0.14 0.31 1.05 -0.75 4.13 4.88 3hwbB1 VAL 311 HB 0.09 -0.05 0.24 -0.04 2.12 2.37 3hwbB1 VAL 311 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.92 3hwbB1 VAL 311 HG23 0.04 -0.00 -0.06 -0.04 0.95 0.89 3hwbB1 ASP 312 H 0.23 0.85 0.31 -0.55 8.40 9.24 3hwbB1 ASP 312 HA 0.19 0.14 1.05 -0.75 4.63 5.26 3hwbB1 ASP 312 HB2 0.17 0.03 -0.15 -0.04 2.71 2.72 3hwbB1 ASP 312 HB3 0.23 -0.01 0.11 -0.04 2.70 2.99 3hwbB1 TYR 313 H 0.23 0.68 0.37 -0.55 8.29 9.01 3hwbB1 TYR 313 HA 0.05 0.16 1.17 -0.75 4.56 5.19 3hwbB1 TYR 313 HB2 0.05 -0.04 0.03 -0.04 3.06 3.06 3hwbB1 TYR 313 HB3 0.05 0.19 0.27 -0.04 2.98 3.46 3hwbB1 TYR 313 HD2 0.03 0.01 -0.01 -0.04 7.15 7.13 3hwbB1 TYR 313 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.74 3hwbB1 ILE 314 H -0.17 0.66 0.36 -0.55 8.25 8.56 3hwbB1 ILE 314 HA -0.41 0.13 0.90 -0.75 4.18 4.04 3hwbB1 ILE 314 HB -0.58 -0.05 0.30 -0.04 1.89 1.52 3hwbB1 ILE 314 HG12 -0.45 0.07 -0.12 -0.04 1.49 0.96 3hwbB1 ILE 314 HG13 -1.35 -0.01 -0.06 -0.04 1.21 -0.24 3hwbB1 ILE 314 HG23 -1.32 -0.02 -0.19 -0.04 0.93 -0.64 3hwbB1 ILE 314 HD13 -0.61 -0.01 -0.15 -0.04 0.88 0.06 3hwbB1 ILE 315 H -0.29 0.72 0.32 -0.55 8.25 8.45 3hwbB1 ILE 315 HA -0.30 0.10 0.85 -0.75 4.18 4.07 3hwbB1 ILE 315 HB 0.05 -0.08 0.36 -0.04 1.89 2.18 3hwbB1 ILE 315 HG12 -0.29 -0.02 0.01 -0.04 1.49 1.15 3hwbB1 ILE 315 HG13 -0.45 0.04 0.08 -0.04 1.21 0.85 3hwbB1 ILE 315 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 3hwbB1 ILE 315 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 3hwbB1 ASN 316 H -0.15 0.21 0.04 -0.55 8.53 8.08 3hwbB1 ASN 316 HA -0.06 -0.05 0.47 -0.75 4.76 4.36 3hwbB1 ASN 316 HB2 -0.14 -0.11 0.02 -0.04 2.88 2.61 3hwbB1 ASN 316 HB3 -0.02 0.17 -0.13 -0.04 2.79 2.78 3hwbB1 ASN 316 HD21 0.09 0.44 -0.11 -0.04 7.03 7.41 3hwbB1 ASN 316 HD22 0.05 0.09 -0.57 -0.04 7.74 7.26 3hwbB1 GLN 317 H 0.06 0.53 0.55 -0.55 8.47 9.06 3hwbB1 GLN 317 HA 0.08 0.18 0.76 -0.75 4.36 4.62 3hwbB1 GLN 317 HB2 0.19 -0.04 0.01 -0.04 2.15 2.26 3hwbB1 GLN 317 HB3 0.10 -0.06 -0.11 -0.04 2.02 1.91 3hwbB1 GLN 317 HG2 0.25 -0.04 -0.01 -0.04 2.40 2.56 3hwbB1 GLN 317 HG3 0.12 -0.01 0.10 -0.04 2.39 2.55 3hwbB1 GLN 317 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.93 3hwbB1 GLN 317 HE22 0.39 -0.02 -0.02 -0.04 7.69 7.99 3hwbB1 ILE 318 H 0.05 0.06 0.01 -0.55 8.25 7.83 3hwbB1 ILE 318 HA 0.05 -0.09 0.53 -0.75 4.18 3.92 3hwbB1 ILE 318 HB 0.06 0.12 0.10 -0.04 1.89 2.13 3hwbB1 ILE 318 HG12 0.07 -0.06 0.11 -0.04 1.49 1.57 3hwbB1 ILE 318 HG13 0.10 0.13 -0.02 -0.04 1.21 1.37 3hwbB1 ILE 318 HG23 0.06 0.01 -0.26 -0.04 0.93 0.70 3hwbB1 ILE 318 HD13 0.05 -0.03 -0.34 -0.04 0.88 0.52 3hwbB1 ASP 319 H 0.05 0.01 0.21 -0.55 8.40 8.13 3hwbB1 ASP 319 HA 0.05 0.14 0.45 -0.75 4.63 4.51 3hwbB1 ASP 319 HB2 0.04 0.10 0.18 -0.04 2.71 2.99 3hwbB1 ASP 319 HB3 0.05 -0.12 0.11 -0.04 2.70 2.70 3hwbB1 SER 320 H 0.05 0.15 0.19 -0.55 8.46 8.30 3hwbB1 SER 320 HA 0.06 0.18 0.48 -0.75 4.49 4.46 3hwbB1 SER 320 HB2 0.04 -0.03 0.08 -0.04 3.95 4.01 3hwbB1 SER 320 HB3 0.05 0.03 0.11 -0.04 3.93 4.08 3hwbB1 ASP 321 H 0.05 -0.03 -0.28 -0.55 8.40 7.59 3hwbB1 ASP 321 HA 0.07 0.21 0.60 -0.75 4.63 4.75 3hwbB1 ASP 321 HB2 0.03 -0.06 0.01 -0.04 2.71 2.65 3hwbB1 ASP 321 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 3hwbB1 ASN 322 H 0.08 0.22 -0.37 -0.55 8.53 7.91 3hwbB1 ASN 322 HA 0.07 -0.10 0.37 -0.75 4.76 4.35 3hwbB1 ASN 322 HB2 0.07 0.28 0.13 -0.04 2.88 3.32 3hwbB1 ASN 322 HB3 0.10 0.04 0.11 -0.04 2.79 3.00 3hwbB1 ASN 322 HD21 0.05 0.69 0.21 -0.04 7.03 7.94 3hwbB1 ASN 322 HD22 0.05 -0.05 0.09 -0.04 7.74 7.80 3hwbB1 LYS 323 H 0.06 0.08 0.19 -0.55 8.42 8.19 3hwbB1 LYS 323 HA 0.02 0.23 0.38 -0.75 4.32 4.19 3hwbB1 LYS 323 HB2 0.03 -0.08 0.07 -0.04 1.87 1.85 3hwbB1 LYS 323 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 3hwbB1 LYS 323 HG2 -0.07 0.09 0.06 -0.04 1.46 1.51 3hwbB1 LYS 323 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.43 3hwbB1 LYS 323 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 3hwbB1 LYS 323 HD3 -0.04 0.04 0.03 -0.04 1.68 1.67 3hwbB1 LYS 323 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 3hwbB1 LYS 323 HE3 -0.02 0.03 0.04 -0.04 2.99 3.00 3hwbB1 LEU 324 H 0.11 0.00 -0.20 -0.55 8.37 7.73 3hwbB1 LEU 324 HA 0.13 0.11 0.74 -0.75 4.35 4.58 3hwbB1 LEU 324 HB2 0.06 -0.04 -0.00 -0.04 1.64 1.62 3hwbB1 LEU 324 HB3 0.04 0.19 0.01 -0.04 1.64 1.84 3hwbB1 LEU 324 HG 0.05 -0.06 -0.15 -0.04 1.64 1.44 3hwbB1 LEU 324 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 3hwbB1 LEU 324 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 3hwbB1 GLY 325 H 0.21 0.29 -0.33 -0.55 8.43 8.05 3hwbB1 GLY 325 HA2 0.00 0.19 0.21 -0.51 4.01 3.90 3hwbB1 GLY 325 HA3 -0.24 -0.04 0.51 -0.51 4.01 3.73 3hwbB1 VAL 326 H 0.05 -0.09 -0.05 -0.55 8.24 7.60 3hwbB1 VAL 326 HA 0.00 0.09 0.51 -0.75 4.13 3.98 3hwbB1 VAL 326 HB 0.05 -0.06 0.07 -0.04 2.12 2.14 3hwbB1 VAL 326 HG13 0.06 0.12 0.02 -0.04 0.97 1.12 3hwbB1 VAL 326 HG23 0.04 -0.02 0.03 -0.04 0.95 0.95 3hwbB1 GLY 327 H 0.01 0.13 0.11 -0.55 8.43 8.13 3hwbB1 GLY 327 HA2 0.01 -0.03 0.27 -0.51 4.01 3.74 3hwbB1 GLY 327 HA3 0.02 0.13 -0.03 -0.51 4.01 3.62 3hwbB1 SER 328 H 0.03 0.15 0.23 -0.55 8.46 8.33 3hwbB1 SER 328 HA 0.05 0.18 0.69 -0.75 4.49 4.66 3hwbB1 SER 328 HB2 0.04 0.02 -0.03 -0.04 3.95 3.94 3hwbB1 SER 328 HB3 0.05 0.12 -0.24 -0.04 3.93 3.81 3hwbB1 ASP 329 H 0.04 0.43 0.30 -0.55 8.40 8.62 3hwbB1 ASP 329 HA 0.04 0.09 0.58 -0.75 4.63 4.59 3hwbB1 ASP 329 HB2 0.04 -0.05 0.04 -0.04 2.71 2.71 3hwbB1 ASP 329 HB3 0.05 -0.03 0.15 -0.04 2.70 2.83 3hwbB1 ASP 330 H 0.05 0.09 0.28 -0.55 8.40 8.28 3hwbB1 ASP 330 HA -0.05 0.05 0.70 -0.75 4.63 4.58 3hwbB1 ASP 330 HB2 0.13 -0.05 0.20 -0.04 2.71 2.94 3hwbB1 ASP 330 HB3 0.10 0.16 0.23 -0.04 2.70 3.15 3hwbB1 THR 331 H -0.09 0.32 0.37 -0.55 8.28 8.32 3hwbB1 THR 331 HA 0.09 0.33 1.09 -0.75 4.39 5.15 3hwbB1 THR 331 HB -0.14 -0.02 0.14 -0.04 4.32 4.26 3hwbB1 THR 331 HG23 0.01 0.06 -0.15 -0.04 1.22 1.10 3hwbB1 VAL 332 H 0.19 0.78 0.43 -0.55 8.24 9.08 3hwbB1 VAL 332 HA 0.26 0.21 1.18 -0.75 4.13 5.03 3hwbB1 VAL 332 HB 0.28 -0.04 0.17 -0.04 2.12 2.48 3hwbB1 VAL 332 HG13 0.12 0.00 -0.07 -0.04 0.97 0.98 3hwbB1 VAL 332 HG23 0.18 0.01 -0.04 -0.04 0.95 1.06 3hwbB1 ALA 333 H 0.23 0.78 0.38 -0.55 8.40 9.25 3hwbB1 ALA 333 HA 0.12 0.30 1.18 -0.75 4.34 5.18 3hwbB1 ALA 333 HB3 -0.10 -0.02 -0.03 -0.04 1.41 1.23 3hwbB1 VAL 334 H 0.26 0.67 0.36 -0.55 8.24 8.97 3hwbB1 VAL 334 HA 0.06 0.25 1.15 -0.75 4.13 4.84 3hwbB1 VAL 334 HB 0.32 -0.02 0.17 -0.04 2.12 2.55 3hwbB1 VAL 334 HG13 0.05 0.01 -0.04 -0.04 0.97 0.96 3hwbB1 VAL 334 HG23 0.21 -0.02 -0.10 -0.04 0.95 1.01 3hwbB1 GLY 335 H -0.39 0.59 0.37 -0.55 8.43 8.46 3hwbB1 GLY 335 HA2 -0.15 0.33 1.04 -0.51 4.01 4.71 3hwbB1 GLY 335 HA3 -0.70 0.00 0.20 -0.51 4.01 3.01 3hwbB1 ILE 336 H -0.10 0.52 0.24 -0.55 8.25 8.37 3hwbB1 ILE 336 HA -0.04 0.18 1.08 -0.75 4.18 4.64 3hwbB1 ILE 336 HB -0.01 -0.00 0.07 -0.04 1.89 1.91 3hwbB1 ILE 336 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.30 3hwbB1 ILE 336 HG13 0.04 0.07 0.08 -0.04 1.21 1.36 3hwbB1 ILE 336 HG23 -0.01 0.03 0.20 -0.04 0.93 1.10 3hwbB1 ILE 336 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.81 3hwbB1 VAL 337 H 0.07 0.78 0.40 -0.55 8.24 8.94 3hwbB1 VAL 337 HA 0.05 0.28 1.17 -0.75 4.13 4.87 3hwbB1 VAL 337 HB 0.13 -0.01 0.03 -0.04 2.12 2.24 3hwbB1 VAL 337 HG13 0.06 -0.00 -0.28 -0.04 0.97 0.71 3hwbB1 VAL 337 HG23 0.18 -0.02 -0.27 -0.04 0.95 0.80 3hwbB1 TYR 338 H 0.16 0.52 0.40 -0.55 8.29 8.83 3hwbB1 TYR 338 HA 0.07 0.28 1.00 -0.75 4.56 5.16 3hwbB1 TYR 338 HB2 0.03 -0.03 0.13 -0.04 3.06 3.15 3hwbB1 TYR 338 HB3 0.04 -0.04 0.23 -0.04 2.98 3.17 3hwbB1 TYR 338 HD2 0.09 -0.07 -0.06 -0.04 7.15 7.08 3hwbB1 TYR 338 HE2 0.10 -0.04 -0.09 -0.04 6.85 6.78 3hwbB1 GLN 339 H -0.45 0.73 0.36 -0.55 8.47 8.56 3hwbB1 GLN 339 HA -0.20 0.19 1.00 -0.75 4.36 4.60 3hwbB1 GLN 339 HB2 -0.13 0.04 0.05 -0.04 2.15 2.07 3hwbB1 GLN 339 HB3 -0.07 -0.05 -0.11 -0.04 2.02 1.74 3hwbB1 GLN 339 HG2 -0.03 -0.00 -0.14 -0.04 2.40 2.18 3hwbB1 GLN 339 HG3 -0.09 0.03 -0.00 -0.04 2.39 2.28 3hwbB1 GLN 339 HE21 -0.01 -0.05 -0.10 -0.04 6.97 6.76 3hwbB1 GLN 339 HE22 -0.01 0.23 -0.06 -0.04 7.69 7.81 3hwbB1 PHE 340 H -0.38 0.58 0.26 -0.55 8.34 8.24 3hwbB1 PHE 340 HA -0.12 0.19 0.73 -0.75 4.62 4.67 3hwbB1 PHE 340 HB2 0.03 0.03 0.10 -0.04 3.15 3.27 3hwbB1 PHE 340 HB3 -0.05 -0.02 -0.09 -0.04 3.06 2.86 3hwbB1 PHE 340 HD2 0.07 0.06 0.01 -0.04 7.28 7.38 3hwbB1 PHE 340 HE2 0.09 0.02 -0.21 -0.04 7.38 7.23 3hwbB1 PHE 340 HZ 0.05 -0.01 -0.19 -0.04 7.32 7.13