============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 4 1.000 100.935 44.669 29.411 -99.200 -91.000 PHE 24 1.000 109.326 17.885 -2.938 -99.200 -91.000 PHE 29 1.000 115.912 -3.358 -2.494 -99.200 -91.000 TYR 35 0.840 119.496 9.641 -3.799 -99.200 -91.000 PHE 38 1.000 126.165 10.843 -3.310 -99.200 -91.000 TYR 43 0.840 130.921 9.185 9.638 -99.200 -91.000 PHE 45 1.000 134.669 12.418 0.789 -99.200 -91.000 PHE 48 1.000 137.652 17.021 2.531 -99.200 -91.000 TYR 66 0.840 141.512 7.326 20.921 -99.200 -91.000 PHE 67 1.000 136.886 11.020 27.189 -99.200 -91.000 PHE 72 1.000 130.340 12.903 21.654 -99.200 -91.000 PHE 82 1.000 130.248 19.294 19.102 -99.200 -91.000 PHE 85 1.000 127.244 13.393 23.830 -99.200 -91.000 PHE 107 1.000 104.372 9.979 24.041 -99.200 -91.000 PHE 116 1.000 108.863 12.589 22.805 -99.200 -91.000 PHE 123 1.000 113.673 21.516 23.972 -99.200 -91.000 TYR 128 0.840 124.936 19.547 16.436 -99.200 -91.000 PHE 135 1.000 134.513 18.872 21.603 -99.200 -91.000 PHE 137 1.000 132.667 28.240 27.959 -99.200 -91.000 TYR 140 0.840 139.844 17.439 21.369 -99.200 -91.000 PHE 141 1.000 138.229 22.557 19.338 -99.200 -91.000 PHE 155 1.000 127.947 29.787 11.068 -99.200 -91.000 PHE 163 1.000 125.191 16.537 5.641 -99.200 -91.000 PHE 175 1.000 115.831 9.834 -2.147 -99.200 -91.000 PHE 177 1.000 116.146 -0.879 2.165 -99.200 -91.000 PHE 198 1.000 145.006 -3.523 5.385 -99.200 -91.000 HIS 228 0.900 153.708 -7.993 3.166 -99.200 -91.000 PHE 231 1.000 164.097 -5.567 3.932 -99.200 -91.000 PHE 239 1.000 157.333 -7.595 25.246 -99.200 -91.000 TYR 243 0.840 158.193 -2.520 22.810 -99.200 -91.000 TYR 262 0.840 125.008 -17.627 22.673 -99.200 -91.000 TYR 284 0.840 106.878 -14.126 17.269 -99.200 -91.000 TYR 290 0.840 116.849 -3.467 16.459 -99.200 -91.000 PHE 298 1.000 116.588 6.734 24.881 -99.200 -91.000 TYR 300 0.840 128.931 3.799 26.319 -99.200 -91.000 PHE 304 1.000 130.711 8.515 27.658 -99.200 -91.000 TYR 305 0.840 124.984 15.294 26.818 -99.200 -91.000 HIS 307 0.900 128.323 20.768 36.812 -99.200 -91.000 PHE 309 1.000 126.477 11.288 39.459 -99.200 -91.000 PHE 311 1.000 135.633 10.543 30.748 -99.200 -91.000 HIS 324 0.900 132.626 31.873 42.303 -99.200 -91.000 HIS 332 0.900 139.852 17.476 42.104 -99.200 -91.000 TYR 333 0.840 137.813 15.078 33.852 -99.200 -91.000 PHE 345 1.000 137.802 10.339 44.092 -99.200 -91.000 PHE 356 1.000 145.069 4.046 22.952 -99.200 -91.000 PHE 357 1.000 147.844 1.723 26.177 -99.200 -91.000 PHE 367 1.000 134.774 -4.391 36.521 -99.200 -91.000 TYR 370 0.840 131.402 1.821 33.538 -99.200 -91.000 PHE 373 1.000 124.702 6.342 37.790 -99.200 -91.000 TRP 380 1.040 115.595 6.929 34.652 -99.200 -91.000 TRP6 380 1.020 114.459 7.342 36.686 -99.200 -91.000 PHE 381 1.000 117.339 6.888 30.178 -99.200 -91.000 TRP 385 1.040 111.246 1.241 24.185 -99.200 -91.000 TRP6 385 1.020 111.932 3.113 22.905 -99.200 -91.000 PHE 400 1.000 96.645 -8.034 18.328 -99.200 -91.000 PHE 461 1.000 123.619 -13.076 14.003 -99.200 -91.000 TYR 471 0.840 117.534 -11.663 1.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wwaA1 MET 1 HA 0.00 -0.07 0.13 -0.75 4.52 3.83 2wwaA1 MET 1 HB2 -0.00 0.01 -0.10 -0.04 2.15 2.02 2wwaA1 MET 1 HB3 0.00 -0.11 -0.04 -0.04 2.03 1.84 2wwaA1 MET 1 HG2 0.00 -0.01 0.00 -0.04 2.63 2.58 2wwaA1 MET 1 HG3 -0.00 0.02 -0.01 -0.04 2.56 2.53 2wwaA1 MET 1 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 2wwaA1 SER 2 H 0.00 -0.03 -0.02 -0.55 8.46 7.87 2wwaA1 SER 2 HA -0.01 0.18 0.69 -0.75 4.49 4.59 2wwaA1 SER 2 HB2 0.01 0.10 0.04 -0.04 3.95 4.06 2wwaA1 SER 2 HB3 0.00 0.09 -0.03 -0.04 3.93 3.95 2wwaA1 GLY 3 H 0.02 0.04 0.13 -0.55 8.43 8.08 2wwaA1 GLY 3 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 2wwaA1 GLY 3 HA3 0.04 0.05 0.47 -0.51 4.01 4.06 2wwaA1 PHE 4 H 0.14 0.20 0.10 -0.55 8.34 8.22 2wwaA1 PHE 4 HA -0.00 0.19 0.58 -0.75 4.62 4.64 2wwaA1 PHE 4 HB2 -0.00 -0.00 0.04 -0.04 3.15 3.14 2wwaA1 PHE 4 HB3 -0.00 -0.04 0.17 -0.04 3.06 3.15 2wwaA1 PHE 4 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.22 2wwaA1 PHE 4 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 2wwaA1 PHE 4 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.24 2wwaA1 ARG 5 H -0.40 0.47 0.12 -0.55 8.46 8.10 2wwaA1 ARG 5 HA -0.12 0.11 0.70 -0.75 4.34 4.28 2wwaA1 ARG 5 HB2 -0.09 0.08 -0.12 -0.04 1.90 1.73 2wwaA1 ARG 5 HB3 -0.07 -0.02 -0.04 -0.04 1.80 1.63 2wwaA1 ARG 5 HG2 -0.02 -0.09 -0.42 -0.04 1.67 1.10 2wwaA1 ARG 5 HG3 -0.02 -0.00 -0.11 -0.04 1.67 1.49 2wwaA1 ARG 5 HD2 0.00 0.12 0.18 -0.04 3.22 3.48 2wwaA1 ARG 5 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 2wwaA1 LEU 6 H -0.11 0.21 0.11 -0.55 8.37 8.03 2wwaA1 LEU 6 HA -0.17 0.19 0.92 -0.75 4.35 4.54 2wwaA1 LEU 6 HB2 -0.11 -0.01 0.03 -0.04 1.64 1.51 2wwaA1 LEU 6 HB3 -0.06 -0.02 0.18 -0.04 1.64 1.70 2wwaA1 LEU 6 HG -0.04 -0.02 0.00 -0.04 1.64 1.54 2wwaA1 LEU 6 HD13 -0.04 -0.00 -0.20 -0.04 0.93 0.65 2wwaA1 LEU 6 HD23 -0.08 0.02 0.04 -0.04 0.89 0.83 2wwaA1 ILE 7 H -0.09 0.47 0.18 -0.55 8.25 8.26 2wwaA1 ILE 7 HA -0.04 0.09 0.69 -0.75 4.18 4.17 2wwaA1 ILE 7 HB -0.03 -0.07 0.14 -0.04 1.89 1.89 2wwaA1 ILE 7 HG12 -0.07 -0.04 -0.26 -0.04 1.49 1.07 2wwaA1 ILE 7 HG13 -0.05 0.06 -0.21 -0.04 1.21 0.97 2wwaA1 ILE 7 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 2wwaA1 ILE 7 HD13 -0.03 0.03 -0.09 -0.04 0.88 0.75 2wwaA1 ASP 8 H -0.02 -0.41 0.30 -0.55 8.40 7.72 2wwaA1 ASP 8 HA -0.02 0.16 0.45 -0.75 4.63 4.46 2wwaA1 ASP 8 HB2 -0.01 0.01 0.13 -0.04 2.71 2.79 2wwaA1 ASP 8 HB3 -0.02 0.12 0.05 -0.04 2.70 2.81 2wwaA1 ILE 9 H -0.02 -0.31 0.26 -0.55 8.25 7.63 2wwaA1 ILE 9 HA 0.00 0.16 0.66 -0.75 4.18 4.24 2wwaA1 ILE 9 HB -0.00 0.04 0.11 -0.04 1.89 2.00 2wwaA1 ILE 9 HG12 0.00 -0.05 -0.15 -0.04 1.49 1.25 2wwaA1 ILE 9 HG13 0.01 0.04 0.05 -0.04 1.21 1.26 2wwaA1 ILE 9 HG23 -0.01 -0.04 0.08 -0.04 0.93 0.92 2wwaA1 ILE 9 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 2wwaA1 VAL 10 H 0.00 0.21 0.04 -0.55 8.24 7.95 2wwaA1 VAL 10 HA -0.01 0.21 0.74 -0.75 4.13 4.31 2wwaA1 VAL 10 HB -0.01 0.01 0.19 -0.04 2.12 2.26 2wwaA1 VAL 10 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.92 2wwaA1 VAL 10 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 2wwaA1 LYS 11 H -0.01 0.24 -0.43 -0.55 8.42 7.67 2wwaA1 LYS 11 HA 0.00 0.09 0.52 -0.75 4.32 4.17 2wwaA1 LYS 11 HB2 -0.00 -0.05 0.03 -0.04 1.87 1.80 2wwaA1 LYS 11 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 2wwaA1 LYS 11 HG2 -0.00 0.03 -0.16 -0.04 1.46 1.28 2wwaA1 LYS 11 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 2wwaA1 LYS 11 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2wwaA1 LYS 11 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2wwaA1 LYS 11 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2wwaA1 LYS 11 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2wwaA1 PRO 12 HA -0.00 0.13 0.16 -0.51 4.44 4.21 2wwaA1 PRO 12 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 2wwaA1 PRO 12 HB3 -0.00 0.01 0.01 -0.04 2.02 1.99 2wwaA1 PRO 12 HG2 -0.01 0.08 -0.04 -0.04 2.03 2.02 2wwaA1 PRO 12 HG3 -0.01 0.09 -0.01 -0.04 2.03 2.06 2wwaA1 PRO 12 HD2 -0.01 0.04 -0.04 -0.04 3.68 3.63 2wwaA1 PRO 12 HD3 -0.01 0.09 0.09 -0.04 3.65 3.78 2wwaA1 ILE 13 H -0.00 0.13 -0.32 -0.55 8.25 7.51 2wwaA1 ILE 13 HA -0.00 0.13 0.55 -0.75 4.18 4.11 2wwaA1 ILE 13 HB -0.00 0.04 -0.01 -0.04 1.89 1.88 2wwaA1 ILE 13 HG12 -0.00 0.04 -0.08 -0.04 1.49 1.41 2wwaA1 ILE 13 HG13 -0.00 -0.07 -0.05 -0.04 1.21 1.04 2wwaA1 ILE 13 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 2wwaA1 ILE 13 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 2wwaA1 LEU 14 H 0.00 0.20 -0.31 -0.55 8.37 7.71 2wwaA1 LEU 14 HA 0.00 0.04 0.39 -0.75 4.35 4.02 2wwaA1 LEU 14 HB2 0.00 0.05 0.16 -0.04 1.64 1.81 2wwaA1 LEU 14 HB3 0.00 0.16 0.17 -0.04 1.64 1.93 2wwaA1 LEU 14 HG 0.01 0.02 -0.10 -0.04 1.64 1.53 2wwaA1 LEU 14 HD13 0.01 -0.01 0.07 -0.04 0.93 0.97 2wwaA1 LEU 14 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2wwaA1 PRO 15 HA 0.01 0.17 0.55 -0.51 4.44 4.66 2wwaA1 PRO 15 HB2 0.00 0.01 0.03 -0.04 2.28 2.29 2wwaA1 PRO 15 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 2wwaA1 PRO 15 HG2 0.00 0.10 -0.11 -0.04 2.03 1.98 2wwaA1 PRO 15 HG3 0.00 -0.02 -0.01 -0.04 2.03 1.96 2wwaA1 PRO 15 HD2 0.00 0.07 -0.18 -0.04 3.68 3.53 2wwaA1 PRO 15 HD3 0.00 0.11 0.10 -0.04 3.65 3.82 2wwaA1 ILE 16 H 0.01 0.20 -0.62 -0.55 8.25 7.29 2wwaA1 ILE 16 HA 0.01 0.07 0.59 -0.75 4.18 4.09 2wwaA1 ILE 16 HB 0.00 0.07 0.11 -0.04 1.89 2.04 2wwaA1 ILE 16 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 2wwaA1 ILE 16 HG13 0.00 0.05 -0.06 -0.04 1.21 1.16 2wwaA1 ILE 16 HG23 0.00 -0.03 0.02 -0.04 0.93 0.88 2wwaA1 ILE 16 HD13 0.00 -0.03 -0.00 -0.04 0.88 0.81 2wwaA1 LEU 17 H 0.01 0.27 -0.29 -0.55 8.37 7.81 2wwaA1 LEU 17 HA 0.02 0.14 0.79 -0.75 4.35 4.54 2wwaA1 LEU 17 HB2 0.01 0.08 0.19 -0.04 1.64 1.88 2wwaA1 LEU 17 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 2wwaA1 LEU 17 HG 0.01 0.12 -0.05 -0.04 1.64 1.68 2wwaA1 LEU 17 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 2wwaA1 LEU 17 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2wwaA1 PRO 18 HA 0.02 0.05 0.50 -0.51 4.44 4.51 2wwaA1 PRO 18 HB2 0.05 -0.03 0.15 -0.04 2.28 2.41 2wwaA1 PRO 18 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 2wwaA1 PRO 18 HG2 0.04 -0.02 0.08 -0.04 2.03 2.09 2wwaA1 PRO 18 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2wwaA1 PRO 18 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 2wwaA1 PRO 18 HD3 0.02 0.27 -0.19 -0.04 3.65 3.71 2wwaA1 GLU 19 H 0.02 0.32 0.22 -0.55 8.60 8.62 2wwaA1 GLU 19 HA 0.01 0.06 0.54 -0.75 4.29 4.15 2wwaA1 GLU 19 HB2 0.01 0.15 0.16 -0.04 2.09 2.37 2wwaA1 GLU 19 HB3 0.01 0.01 0.20 -0.04 1.99 2.18 2wwaA1 GLU 19 HG2 0.01 -0.09 0.17 -0.04 2.34 2.39 2wwaA1 GLU 19 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 2wwaA1 VAL 20 H 0.02 0.20 0.19 -0.55 8.24 8.10 2wwaA1 VAL 20 HA 0.03 0.24 0.99 -0.75 4.13 4.63 2wwaA1 VAL 20 HB 0.03 0.03 -0.03 -0.04 2.12 2.10 2wwaA1 VAL 20 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 2wwaA1 VAL 20 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 2wwaA1 GLU 21 H 0.03 0.47 0.25 -0.55 8.60 8.81 2wwaA1 GLU 21 HA 0.02 0.08 0.52 -0.75 4.29 4.16 2wwaA1 GLU 21 HB2 0.01 0.06 -0.04 -0.04 2.09 2.08 2wwaA1 GLU 21 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 2wwaA1 GLU 21 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.27 2wwaA1 GLU 21 HG3 0.01 0.09 -0.04 -0.04 2.34 2.36 2wwaA1 LEU 22 H 0.03 0.24 0.17 -0.55 8.37 8.27 2wwaA1 LEU 22 HA 0.07 0.14 0.57 -0.75 4.35 4.37 2wwaA1 LEU 22 HB2 0.05 0.07 0.03 -0.04 1.64 1.74 2wwaA1 LEU 22 HB3 0.04 -0.03 -0.21 -0.04 1.64 1.40 2wwaA1 LEU 22 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 2wwaA1 LEU 22 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 2wwaA1 LEU 22 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 2wwaA1 PRO 23 HA 0.23 0.01 0.29 -0.51 4.44 4.46 2wwaA1 PRO 23 HB2 0.14 0.17 -0.20 -0.04 2.28 2.34 2wwaA1 PRO 23 HB3 0.16 -0.04 0.05 -0.04 2.02 2.15 2wwaA1 PRO 23 HG2 0.11 0.08 -0.02 -0.04 2.03 2.16 2wwaA1 PRO 23 HG3 0.15 0.02 0.04 -0.04 2.03 2.19 2wwaA1 PRO 23 HD2 0.08 0.05 0.12 -0.04 3.68 3.89 2wwaA1 PRO 23 HD3 0.10 0.11 0.17 -0.04 3.65 3.99 2wwaA1 PHE 24 H 0.09 0.05 0.12 -0.55 8.34 8.04 2wwaA1 PHE 24 HA -0.03 0.04 0.27 -0.75 4.62 4.15 2wwaA1 PHE 24 HB2 0.00 0.07 0.16 -0.04 3.15 3.34 2wwaA1 PHE 24 HB3 0.01 0.04 0.18 -0.04 3.06 3.24 2wwaA1 PHE 24 HD2 -0.01 0.05 0.02 -0.04 7.28 7.30 2wwaA1 PHE 24 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 2wwaA1 PHE 24 HZ -0.01 0.00 0.01 -0.04 7.32 7.28 2wwaA1 GLU 25 H -0.20 0.05 0.11 -0.55 8.60 8.02 2wwaA1 GLU 25 HA -0.09 0.03 0.18 -0.75 4.29 3.66 2wwaA1 GLU 25 HB2 -0.34 -0.02 0.05 -0.04 2.09 1.74 2wwaA1 GLU 25 HB3 -0.33 0.07 -0.01 -0.04 1.99 1.67 2wwaA1 GLU 25 HG2 -0.71 -0.06 0.09 -0.04 2.34 1.61 2wwaA1 GLU 25 HG3 -0.33 0.01 0.03 -0.04 2.34 2.00 2wwaA1 LYS 26 H -0.34 0.27 0.22 -0.55 8.42 8.02 2wwaA1 LYS 26 HA -1.47 0.10 0.59 -0.75 4.32 2.79 2wwaA1 LYS 26 HB2 -0.28 -0.07 -0.45 -0.04 1.87 1.02 2wwaA1 LYS 26 HB3 -0.22 0.11 -0.25 -0.04 1.79 1.39 2wwaA1 LYS 26 HG2 -0.21 0.02 -0.32 -0.04 1.46 0.92 2wwaA1 LYS 26 HG3 -0.13 0.15 -0.00 -0.04 1.46 1.44 2wwaA1 LYS 26 HD2 -0.17 -0.09 -0.04 -0.04 1.69 1.34 2wwaA1 LYS 26 HD3 -0.10 -0.04 -0.06 -0.04 1.68 1.44 2wwaA1 LYS 26 HE2 -0.06 -0.07 0.00 -0.04 2.99 2.82 2wwaA1 LYS 26 HE3 -0.07 0.19 0.01 -0.04 2.99 3.07 2wwaA1 LEU 27 H -0.67 0.32 0.08 -0.55 8.37 7.56 2wwaA1 LEU 27 HA -0.21 0.19 0.82 -0.75 4.35 4.40 2wwaA1 LEU 27 HB2 -0.10 -0.03 -0.01 -0.04 1.64 1.46 2wwaA1 LEU 27 HB3 -0.06 0.03 -0.05 -0.04 1.64 1.52 2wwaA1 LEU 27 HG -0.44 -0.04 -0.49 -0.04 1.64 0.63 2wwaA1 LEU 27 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 2wwaA1 LEU 27 HD23 -0.12 0.03 0.07 -0.04 0.89 0.82 2wwaA1 PRO 28 HA -0.04 0.04 0.69 -0.51 4.44 4.61 2wwaA1 PRO 28 HB2 0.14 -0.02 0.09 -0.04 2.28 2.45 2wwaA1 PRO 28 HB3 -0.05 0.13 0.08 -0.04 2.02 2.14 2wwaA1 PRO 28 HG2 0.04 -0.00 -0.02 -0.04 2.03 2.00 2wwaA1 PRO 28 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 2wwaA1 PRO 28 HD2 -0.05 0.11 0.22 -0.04 3.68 3.91 2wwaA1 PRO 28 HD3 -0.09 0.22 -0.03 -0.04 3.65 3.71 2wwaA1 PHE 29 H 0.25 0.07 0.20 -0.55 8.34 8.30 2wwaA1 PHE 29 HA 0.07 0.13 0.41 -0.75 4.62 4.48 2wwaA1 PHE 29 HB2 0.10 0.09 0.10 -0.04 3.15 3.39 2wwaA1 PHE 29 HB3 0.10 0.05 0.11 -0.04 3.06 3.27 2wwaA1 PHE 29 HD2 0.21 0.01 -0.10 -0.04 7.28 7.36 2wwaA1 PHE 29 HE2 0.13 0.03 -0.01 -0.04 7.38 7.49 2wwaA1 PHE 29 HZ 0.02 0.03 -0.00 -0.04 7.32 7.33 2wwaA1 ASP 30 H 0.22 0.15 0.13 -0.55 8.40 8.35 2wwaA1 ASP 30 HA 0.20 0.15 0.48 -0.75 4.63 4.71 2wwaA1 ASP 30 HB2 0.14 0.06 0.03 -0.04 2.71 2.90 2wwaA1 ASP 30 HB3 0.14 0.06 0.10 -0.04 2.70 2.96 2wwaA1 ASP 31 H 0.11 0.03 -0.52 -0.55 8.40 7.47 2wwaA1 ASP 31 HA 0.24 0.13 0.72 -0.75 4.63 4.96 2wwaA1 ASP 31 HB2 0.10 0.09 -0.25 -0.04 2.71 2.61 2wwaA1 ASP 31 HB3 0.21 0.06 0.05 -0.04 2.70 2.98 2wwaA1 LYS 32 H 0.00 -0.07 -0.35 -0.55 8.42 7.44 2wwaA1 LYS 32 HA 0.03 0.41 0.56 -0.75 4.32 4.56 2wwaA1 LYS 32 HB2 -0.36 -0.01 0.11 -0.04 1.87 1.57 2wwaA1 LYS 32 HB3 -0.54 -0.08 -0.23 -0.04 1.79 0.90 2wwaA1 LYS 32 HG2 -0.35 0.06 -0.39 -0.04 1.46 0.75 2wwaA1 LYS 32 HG3 -0.22 0.14 -0.03 -0.04 1.46 1.31 2wwaA1 LYS 32 HD2 -0.59 -0.14 0.03 -0.04 1.69 0.95 2wwaA1 LYS 32 HD3 -2.03 -0.06 -0.15 -0.04 1.68 -0.60 2wwaA1 LYS 32 HE2 -0.23 0.09 -0.04 -0.04 2.99 2.77 2wwaA1 LYS 32 HE3 -0.29 -0.07 -0.01 -0.04 2.99 2.57 2wwaA1 ILE 33 H 0.01 0.28 -0.07 -0.55 8.25 7.92 2wwaA1 ILE 33 HA 0.11 0.06 0.33 -0.75 4.18 3.93 2wwaA1 ILE 33 HB 0.06 0.03 0.02 -0.04 1.89 1.96 2wwaA1 ILE 33 HG12 0.06 -0.00 0.18 -0.04 1.49 1.68 2wwaA1 ILE 33 HG13 0.09 0.07 -0.05 -0.04 1.21 1.29 2wwaA1 ILE 33 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 2wwaA1 ILE 33 HD13 0.13 0.00 0.01 -0.04 0.88 0.98 2wwaA1 VAL 34 H 0.13 0.20 -0.31 -0.55 8.24 7.71 2wwaA1 VAL 34 HA 0.08 0.08 0.47 -0.75 4.13 4.01 2wwaA1 VAL 34 HB 0.20 0.02 0.17 -0.04 2.12 2.48 2wwaA1 VAL 34 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2wwaA1 VAL 34 HG23 0.10 0.00 0.08 -0.04 0.95 1.08 2wwaA1 TYR 35 H 0.23 0.29 -0.48 -0.55 8.29 7.79 2wwaA1 TYR 35 HA -0.04 0.07 0.48 -0.75 4.56 4.31 2wwaA1 TYR 35 HB2 -0.27 0.44 0.23 -0.04 3.06 3.42 2wwaA1 TYR 35 HB3 -0.46 -0.04 0.12 -0.04 2.98 2.56 2wwaA1 TYR 35 HD2 -0.44 -0.06 0.02 -0.04 7.15 6.64 2wwaA1 TYR 35 HE2 -0.23 -0.03 -0.01 -0.04 6.85 6.54 2wwaA1 THR 36 H 0.10 0.25 -0.30 -0.55 8.28 7.78 2wwaA1 THR 36 HA 0.07 0.14 0.80 -0.75 4.39 4.65 2wwaA1 THR 36 HB 0.07 0.13 0.19 -0.04 4.32 4.67 2wwaA1 THR 36 HG23 0.10 -0.02 -0.04 -0.04 1.22 1.22 2wwaA1 ILE 37 H 0.07 0.23 -0.18 -0.55 8.25 7.81 2wwaA1 ILE 37 HA 0.02 0.15 0.78 -0.75 4.18 4.36 2wwaA1 ILE 37 HB 0.03 0.05 0.07 -0.04 1.89 2.00 2wwaA1 ILE 37 HG12 -0.05 -0.01 -0.01 -0.04 1.49 1.39 2wwaA1 ILE 37 HG13 -0.01 -0.00 0.07 -0.04 1.21 1.22 2wwaA1 ILE 37 HG23 0.02 0.02 0.02 -0.04 0.93 0.95 2wwaA1 ILE 37 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 2wwaA1 PHE 38 H 0.12 0.18 -0.19 -0.55 8.34 7.90 2wwaA1 PHE 38 HA -0.06 0.10 0.47 -0.75 4.62 4.36 2wwaA1 PHE 38 HB2 -0.25 0.25 0.23 -0.04 3.15 3.34 2wwaA1 PHE 38 HB3 -0.19 0.07 0.00 -0.04 3.06 2.91 2wwaA1 PHE 38 HD2 -0.13 0.02 -0.05 -0.04 7.28 7.07 2wwaA1 PHE 38 HE2 -0.07 -0.00 -0.02 -0.04 7.38 7.25 2wwaA1 PHE 38 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.21 2wwaA1 ALA 39 H 0.12 0.23 -0.39 -0.55 8.40 7.82 2wwaA1 ALA 39 HA 0.18 0.08 0.40 -0.75 4.34 4.25 2wwaA1 ALA 39 HB3 0.06 0.07 0.06 -0.04 1.41 1.56 2wwaA1 GLY 40 H 0.04 0.18 -0.60 -0.55 8.43 7.51 2wwaA1 GLY 40 HA2 0.09 0.06 0.44 -0.51 4.01 4.09 2wwaA1 GLY 40 HA3 0.03 0.10 0.24 -0.51 4.01 3.86 2wwaA1 LEU 41 H -0.05 0.29 -0.67 -0.55 8.37 7.40 2wwaA1 LEU 41 HA -0.25 0.13 0.77 -0.75 4.35 4.25 2wwaA1 LEU 41 HB2 -0.39 0.11 0.14 -0.04 1.64 1.46 2wwaA1 LEU 41 HB3 -0.35 -0.05 0.08 -0.04 1.64 1.28 2wwaA1 LEU 41 HG -0.18 0.17 -0.05 -0.04 1.64 1.54 2wwaA1 LEU 41 HD13 -0.32 -0.03 -0.06 -0.04 0.93 0.47 2wwaA1 LEU 41 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.64 2wwaA1 ILE 42 H 0.06 0.22 -0.18 -0.55 8.25 7.80 2wwaA1 ILE 42 HA 0.13 0.13 0.67 -0.75 4.18 4.36 2wwaA1 ILE 42 HB 0.33 0.07 0.12 -0.04 1.89 2.37 2wwaA1 ILE 42 HG12 0.18 -0.02 -0.00 -0.04 1.49 1.60 2wwaA1 ILE 42 HG13 0.18 0.16 0.01 -0.04 1.21 1.52 2wwaA1 ILE 42 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 2wwaA1 ILE 42 HD13 0.34 -0.03 -0.03 -0.04 0.88 1.13 2wwaA1 TYR 43 H 0.19 0.24 -0.06 -0.55 8.29 8.11 2wwaA1 TYR 43 HA 0.08 0.09 0.40 -0.75 4.56 4.38 2wwaA1 TYR 43 HB2 0.05 -0.01 0.07 -0.04 3.06 3.13 2wwaA1 TYR 43 HB3 -0.00 0.00 0.03 -0.04 2.98 2.96 2wwaA1 TYR 43 HD2 0.02 0.00 -0.09 -0.04 7.15 7.04 2wwaA1 TYR 43 HE2 0.02 0.11 -0.07 -0.04 6.85 6.86 2wwaA1 LEU 44 H -0.15 0.02 -0.73 -0.55 8.37 6.97 2wwaA1 LEU 44 HA -0.23 0.04 0.17 -0.75 4.35 3.57 2wwaA1 LEU 44 HB2 -0.26 0.17 0.21 -0.04 1.64 1.72 2wwaA1 LEU 44 HB3 -0.77 0.15 0.01 -0.04 1.64 0.99 2wwaA1 LEU 44 HG -0.34 -0.05 -0.15 -0.04 1.64 1.05 2wwaA1 LEU 44 HD13 -0.10 -0.00 0.04 -0.04 0.93 0.82 2wwaA1 LEU 44 HD23 -0.32 -0.01 -0.00 -0.04 0.89 0.53 2wwaA1 PHE 45 H -0.34 0.24 -0.56 -0.55 8.34 7.14 2wwaA1 PHE 45 HA 0.08 -0.05 0.54 -0.75 4.62 4.45 2wwaA1 PHE 45 HB2 -0.19 0.17 0.17 -0.04 3.15 3.25 2wwaA1 PHE 45 HB3 -0.17 -0.07 0.14 -0.04 3.06 2.92 2wwaA1 PHE 45 HD2 0.04 -0.02 0.06 -0.04 7.28 7.33 2wwaA1 PHE 45 HE2 -0.01 -0.03 0.00 -0.04 7.38 7.30 2wwaA1 PHE 45 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 2wwaA1 ALA 46 H -0.01 0.49 0.20 -0.55 8.40 8.53 2wwaA1 ALA 46 HA 0.01 0.08 0.74 -0.75 4.34 4.41 2wwaA1 ALA 46 HB3 -0.17 0.03 0.01 -0.04 1.41 1.24 2wwaA1 GLN 47 H 0.17 -0.02 0.13 -0.55 8.47 8.21 2wwaA1 GLN 47 HA 0.04 0.12 0.54 -0.75 4.36 4.30 2wwaA1 GLN 47 HB2 -0.01 0.01 0.01 -0.04 2.15 2.12 2wwaA1 GLN 47 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 2wwaA1 GLN 47 HG2 0.25 0.03 0.05 -0.04 2.40 2.69 2wwaA1 GLN 47 HG3 0.43 -0.16 0.10 -0.04 2.39 2.72 2wwaA1 GLN 47 HE21 -0.63 -0.04 -0.12 -0.04 6.97 6.14 2wwaA1 GLN 47 HE22 -0.28 0.11 -0.52 -0.04 7.69 6.96 2wwaA1 PHE 48 H 0.50 -0.05 -0.30 -0.55 8.34 7.93 2wwaA1 PHE 48 HA -0.00 0.00 0.34 -0.75 4.62 4.20 2wwaA1 PHE 48 HB2 0.02 0.04 -0.01 -0.04 3.15 3.16 2wwaA1 PHE 48 HB3 -0.01 0.10 -0.01 -0.04 3.06 3.10 2wwaA1 PHE 48 HD2 0.02 -0.06 -0.01 -0.04 7.28 7.18 2wwaA1 PHE 48 HE2 -0.28 -0.03 0.00 -0.04 7.38 7.03 2wwaA1 PHE 48 HZ -0.34 -0.02 -0.00 -0.04 7.32 6.92 2wwaA1 PRO 49 HA 0.07 0.39 0.56 -0.51 4.44 4.95 2wwaA1 PRO 49 HB2 0.04 0.04 0.06 -0.04 2.28 2.38 2wwaA1 PRO 49 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2wwaA1 PRO 49 HG2 0.05 -0.06 -0.20 -0.04 2.03 1.79 2wwaA1 PRO 49 HG3 0.00 0.00 -0.01 -0.04 2.03 1.99 2wwaA1 PRO 49 HD2 0.11 0.00 0.13 -0.04 3.68 3.89 2wwaA1 PRO 49 HD3 -0.06 0.16 0.17 -0.04 3.65 3.88 2wwaA1 LEU 50 H 0.06 0.27 0.05 -0.55 8.37 8.20 2wwaA1 LEU 50 HA 0.06 0.10 0.63 -0.75 4.35 4.39 2wwaA1 LEU 50 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.61 2wwaA1 LEU 50 HB3 0.08 0.07 -0.25 -0.04 1.64 1.50 2wwaA1 LEU 50 HG 0.01 0.08 -0.25 -0.04 1.64 1.43 2wwaA1 LEU 50 HD13 0.16 -0.02 -0.02 -0.04 0.93 1.01 2wwaA1 LEU 50 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.85 2wwaA1 VAL 51 H 0.03 0.11 0.04 -0.55 8.24 7.87 2wwaA1 VAL 51 HA 0.02 0.05 0.36 -0.75 4.13 3.81 2wwaA1 VAL 51 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 2wwaA1 VAL 51 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.89 2wwaA1 VAL 51 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 2wwaA1 GLY 52 H -0.00 0.10 -0.03 -0.55 8.43 7.95 2wwaA1 GLY 52 HA2 -0.02 -0.10 0.39 -0.51 4.01 3.78 2wwaA1 GLY 52 HA3 -0.05 0.18 0.60 -0.51 4.01 4.24 2wwaA1 LEU 53 H -0.01 0.13 0.18 -0.55 8.37 8.12 2wwaA1 LEU 53 HA -0.00 0.27 0.91 -0.75 4.35 4.78 2wwaA1 LEU 53 HB2 -0.00 0.06 0.13 -0.04 1.64 1.78 2wwaA1 LEU 53 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 2wwaA1 LEU 53 HG -0.00 -0.08 0.11 -0.04 1.64 1.63 2wwaA1 LEU 53 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.77 2wwaA1 LEU 53 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2wwaA1 PRO 54 HA 0.00 0.17 0.73 -0.51 4.44 4.83 2wwaA1 PRO 54 HB2 0.01 0.09 0.04 -0.04 2.28 2.37 2wwaA1 PRO 54 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2wwaA1 PRO 54 HG2 -0.00 0.09 -0.07 -0.04 2.03 2.01 2wwaA1 PRO 54 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 2wwaA1 PRO 54 HD2 -0.01 0.04 0.11 -0.04 3.68 3.77 2wwaA1 PRO 54 HD3 -0.00 0.10 0.14 -0.04 3.65 3.85 2wwaA1 LYS 55 H -0.00 0.08 -0.36 -0.55 8.42 7.58 2wwaA1 LYS 55 HA 0.01 0.20 0.67 -0.75 4.32 4.45 2wwaA1 LYS 55 HB2 0.05 0.18 0.08 -0.04 1.87 2.14 2wwaA1 LYS 55 HB3 0.02 -0.03 -0.09 -0.04 1.79 1.66 2wwaA1 LYS 55 HG2 -0.02 -0.19 -0.13 -0.04 1.46 1.07 2wwaA1 LYS 55 HG3 -0.01 0.22 -0.27 -0.04 1.46 1.36 2wwaA1 LYS 55 HD2 -0.10 -0.04 -0.05 -0.04 1.69 1.46 2wwaA1 LYS 55 HD3 -0.14 -0.05 -0.03 -0.04 1.68 1.42 2wwaA1 LYS 55 HE2 0.11 0.05 -0.08 -0.04 2.99 3.03 2wwaA1 LYS 55 HE3 -0.21 -0.05 -0.05 -0.04 2.99 2.64 2wwaA1 ALA 56 H 0.00 0.00 -0.29 -0.55 8.40 7.57 2wwaA1 ALA 56 HA 0.01 0.25 0.76 -0.75 4.34 4.60 2wwaA1 ALA 56 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 2wwaA1 THR 57 H 0.00 -0.05 -0.38 -0.55 8.28 7.31 2wwaA1 THR 57 HA -0.00 0.20 0.65 -0.75 4.39 4.48 2wwaA1 THR 57 HB -0.00 0.02 0.11 -0.04 4.32 4.41 2wwaA1 THR 57 HG23 -0.00 0.01 0.02 -0.04 1.22 1.20 2wwaA1 THR 58 H -0.00 0.09 0.09 -0.55 8.28 7.90 2wwaA1 THR 58 HA -0.00 0.09 0.32 -0.75 4.39 4.05 2wwaA1 THR 58 HB 0.00 0.04 0.14 -0.04 4.32 4.46 2wwaA1 THR 58 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 2wwaA1 PRO 59 HA -0.01 0.10 0.45 -0.51 4.44 4.48 2wwaA1 PRO 59 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.15 2wwaA1 PRO 59 HB3 -0.01 0.01 0.05 -0.04 2.02 2.04 2wwaA1 PRO 59 HG2 -0.01 0.00 0.06 -0.04 2.03 2.05 2wwaA1 PRO 59 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 2wwaA1 PRO 59 HD2 -0.00 -0.09 -0.02 -0.04 3.68 3.53 2wwaA1 PRO 59 HD3 -0.00 0.09 0.13 -0.04 3.65 3.83 2wwaA1 ASN 60 H -0.01 -0.08 -0.51 -0.55 8.53 7.38 2wwaA1 ASN 60 HA -0.01 -0.06 0.08 -0.75 4.76 4.02 2wwaA1 ASN 60 HB2 -0.01 0.10 -0.32 -0.04 2.88 2.61 2wwaA1 ASN 60 HB3 -0.01 0.11 -0.01 -0.04 2.79 2.83 2wwaA1 ASN 60 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.95 2wwaA1 ASN 60 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2wwaA1 VAL 61 H -0.03 -0.04 -0.23 -0.55 8.24 7.39 2wwaA1 VAL 61 HA -0.13 0.01 0.22 -0.75 4.13 3.48 2wwaA1 VAL 61 HB -0.10 0.19 0.15 -0.04 2.12 2.32 2wwaA1 VAL 61 HG13 -0.55 0.00 -0.00 -0.04 0.97 0.38 2wwaA1 VAL 61 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.85 2wwaA1 ASN 62 H -0.38 0.21 0.06 -0.55 8.53 7.87 2wwaA1 ASN 62 HA -0.10 0.06 0.44 -0.75 4.76 4.40 2wwaA1 ASN 62 HB2 -0.27 0.08 0.10 -0.04 2.88 2.74 2wwaA1 ASN 62 HB3 -0.07 -0.13 0.16 -0.04 2.79 2.71 2wwaA1 ASN 62 HD21 -0.05 -0.04 -0.00 -0.04 7.03 6.90 2wwaA1 ASN 62 HD22 -0.06 0.05 -0.01 -0.04 7.74 7.68 2wwaA1 ASP 63 H -0.02 -0.01 0.14 -0.55 8.40 7.97 2wwaA1 ASP 63 HA -0.01 0.18 0.29 -0.75 4.63 4.34 2wwaA1 ASP 63 HB2 0.07 -0.03 0.09 -0.04 2.71 2.80 2wwaA1 ASP 63 HB3 0.09 0.03 0.11 -0.04 2.70 2.88 2wwaA1 PRO 64 HA -0.11 0.04 0.38 -0.51 4.44 4.23 2wwaA1 PRO 64 HB2 -1.13 -0.07 -0.10 -0.04 2.28 0.94 2wwaA1 PRO 64 HB3 -0.50 0.02 0.03 -0.04 2.02 1.53 2wwaA1 PRO 64 HG2 -0.05 -0.00 -0.01 -0.04 2.03 1.92 2wwaA1 PRO 64 HG3 -0.10 0.11 0.03 -0.04 2.03 2.04 2wwaA1 PRO 64 HD2 0.03 0.01 0.14 -0.04 3.68 3.83 2wwaA1 PRO 64 HD3 -0.02 0.28 0.18 -0.04 3.65 4.06 2wwaA1 ILE 65 H -0.46 0.15 0.14 -0.55 8.25 7.52 2wwaA1 ILE 65 HA -0.37 0.19 0.75 -0.75 4.18 4.00 2wwaA1 ILE 65 HB -1.40 -0.14 0.04 -0.04 1.89 0.35 2wwaA1 ILE 65 HG12 -0.83 0.07 0.16 -0.04 1.49 0.85 2wwaA1 ILE 65 HG13 -0.84 -0.13 0.18 -0.04 1.21 0.38 2wwaA1 ILE 65 HG23 -0.09 0.07 -0.05 -0.04 0.93 0.83 2wwaA1 ILE 65 HD13 -0.81 0.01 0.03 -0.04 0.88 0.08 2wwaA1 TYR 66 H -0.12 0.39 0.06 -0.55 8.29 8.06 2wwaA1 TYR 66 HA -0.29 0.03 0.74 -0.75 4.56 4.28 2wwaA1 TYR 66 HB2 0.14 0.11 0.17 -0.04 3.06 3.44 2wwaA1 TYR 66 HB3 0.05 -0.14 0.01 -0.04 2.98 2.85 2wwaA1 TYR 66 HD2 0.03 -0.05 -0.04 -0.04 7.15 7.05 2wwaA1 TYR 66 HE2 -0.19 0.06 -0.05 -0.04 6.85 6.63 2wwaA1 PHE 67 H -0.57 -0.08 0.04 -0.55 8.34 7.17 2wwaA1 PHE 67 HA -0.15 0.10 0.46 -0.75 4.62 4.28 2wwaA1 PHE 67 HB2 -0.45 0.04 0.05 -0.04 3.15 2.75 2wwaA1 PHE 67 HB3 -0.28 0.26 0.22 -0.04 3.06 3.21 2wwaA1 PHE 67 HD2 -0.52 0.12 -0.19 -0.04 7.28 6.65 2wwaA1 PHE 67 HE2 -0.19 0.05 -0.05 -0.04 7.38 7.15 2wwaA1 PHE 67 HZ -0.09 0.08 -0.04 -0.04 7.32 7.22 2wwaA1 LEU 68 H -1.24 0.24 0.06 -0.55 8.37 6.89 2wwaA1 LEU 68 HA -1.13 0.18 0.58 -0.75 4.35 3.23 2wwaA1 LEU 68 HB2 -1.21 0.08 0.10 -0.04 1.64 0.57 2wwaA1 LEU 68 HB3 -2.56 0.07 0.05 -0.04 1.64 -0.84 2wwaA1 LEU 68 HG -1.04 -0.05 0.05 -0.04 1.64 0.56 2wwaA1 LEU 68 HD13 -0.38 0.03 0.03 -0.04 0.93 0.56 2wwaA1 LEU 68 HD23 -0.24 0.01 0.01 -0.04 0.89 0.62 2wwaA1 ARG 69 H -0.57 -0.05 -0.02 -0.55 8.46 7.28 2wwaA1 ARG 69 HA -0.42 0.12 0.11 -0.75 4.34 3.41 2wwaA1 ARG 69 HB2 -0.34 0.18 0.17 -0.04 1.90 1.88 2wwaA1 ARG 69 HB3 -0.11 -0.21 0.05 -0.04 1.80 1.49 2wwaA1 ARG 69 HG2 -0.05 0.02 -0.17 -0.04 1.67 1.43 2wwaA1 ARG 69 HG3 -0.15 0.10 -0.07 -0.04 1.67 1.51 2wwaA1 ARG 69 HD2 -0.16 0.02 -0.00 -0.04 3.22 3.03 2wwaA1 ARG 69 HD3 0.10 -0.07 -0.01 -0.04 3.22 3.21 2wwaA1 GLY 70 H -0.12 0.07 -0.29 -0.55 8.43 7.55 2wwaA1 GLY 70 HA2 0.03 0.15 0.27 -0.51 4.01 3.94 2wwaA1 GLY 70 HA3 0.08 -0.21 0.23 -0.51 4.01 3.60 2wwaA1 VAL 71 H 0.01 0.28 -0.16 -0.55 8.24 7.82 2wwaA1 VAL 71 HA 0.22 0.19 0.68 -0.75 4.13 4.47 2wwaA1 VAL 71 HB 0.53 -0.06 -0.11 -0.04 2.12 2.44 2wwaA1 VAL 71 HG13 0.15 0.04 -0.05 -0.04 0.97 1.06 2wwaA1 VAL 71 HG23 0.40 0.00 -0.07 -0.04 0.95 1.24 2wwaA1 PHE 72 H 0.16 0.27 -0.00 -0.55 8.34 8.22 2wwaA1 PHE 72 HA 0.05 0.03 0.40 -0.75 4.62 4.34 2wwaA1 PHE 72 HB2 -0.20 -0.05 0.00 -0.04 3.15 2.86 2wwaA1 PHE 72 HB3 -0.11 0.05 -0.29 -0.04 3.06 2.67 2wwaA1 PHE 72 HD2 -0.45 0.02 0.01 -0.04 7.28 6.82 2wwaA1 PHE 72 HE2 -1.10 0.01 0.07 -0.04 7.38 6.32 2wwaA1 PHE 72 HZ -0.79 -0.01 0.04 -0.04 7.32 6.52 2wwaA1 GLY 73 H 0.10 0.20 -0.19 -0.55 8.43 7.99 2wwaA1 GLY 73 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 2wwaA1 GLY 73 HA3 0.04 0.06 0.67 -0.51 4.01 4.27 2wwaA1 CYS 74 H 0.06 0.11 0.06 -0.55 8.50 8.19 2wwaA1 CYS 74 HA 0.17 0.30 0.74 -0.75 4.58 5.03 2wwaA1 CYS 74 HB2 -0.00 0.09 -0.03 -0.04 2.97 2.99 2wwaA1 CYS 74 HB3 0.16 -0.09 -0.59 -0.04 2.97 2.41 2wwaA1 GLU 75 H 0.02 0.44 0.07 -0.55 8.60 8.58 2wwaA1 GLU 75 HA -0.04 0.09 0.57 -0.75 4.29 4.16 2wwaA1 GLU 75 HB2 -0.01 -0.05 -0.08 -0.04 2.09 1.90 2wwaA1 GLU 75 HB3 -0.02 0.13 -0.08 -0.04 1.99 1.98 2wwaA1 GLU 75 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 2wwaA1 GLU 75 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2wwaA1 PRO 76 HA -0.06 -0.02 0.64 -0.51 4.44 4.49 2wwaA1 PRO 76 HB2 -0.03 0.12 -0.02 -0.04 2.28 2.30 2wwaA1 PRO 76 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2wwaA1 PRO 76 HG2 -0.31 0.00 0.06 -0.04 2.03 1.75 2wwaA1 PRO 76 HG3 -0.36 -0.00 0.06 -0.04 2.03 1.69 2wwaA1 PRO 76 HD2 -0.13 0.16 0.16 -0.04 3.68 3.83 2wwaA1 PRO 76 HD3 -0.20 0.07 -0.05 -0.04 3.65 3.43 2wwaA1 ARG 77 H 0.16 0.03 0.14 -0.55 8.46 8.24 2wwaA1 ARG 77 HA 0.19 -0.04 0.31 -0.75 4.34 4.05 2wwaA1 ARG 77 HB2 0.05 0.19 -0.09 -0.04 1.90 2.01 2wwaA1 ARG 77 HB3 0.08 -0.01 0.14 -0.04 1.80 1.97 2wwaA1 ARG 77 HG2 0.11 -0.02 -0.02 -0.04 1.67 1.71 2wwaA1 ARG 77 HG3 0.16 -0.17 -0.13 -0.04 1.67 1.49 2wwaA1 ARG 77 HD2 0.02 0.05 -0.02 -0.04 3.22 3.22 2wwaA1 ARG 77 HD3 -0.02 0.14 -0.03 -0.04 3.22 3.26 2wwaA1 THR 78 H 0.09 0.07 0.00 -0.55 8.28 7.90 2wwaA1 THR 78 HA 0.08 0.27 0.26 -0.75 4.39 4.25 2wwaA1 THR 78 HB 0.05 0.42 -0.26 -0.04 4.32 4.49 2wwaA1 THR 78 HG23 0.01 -0.12 -0.27 -0.04 1.22 0.80 2wwaA1 LEU 79 H 0.05 0.32 0.09 -0.55 8.37 8.29 2wwaA1 LEU 79 HA 0.06 0.06 0.40 -0.75 4.35 4.11 2wwaA1 LEU 79 HB2 0.03 0.08 0.04 -0.04 1.64 1.75 2wwaA1 LEU 79 HB3 0.02 -0.03 0.14 -0.04 1.64 1.74 2wwaA1 LEU 79 HG -0.06 -0.02 0.05 -0.04 1.64 1.57 2wwaA1 LEU 79 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2wwaA1 LEU 79 HD23 0.00 0.03 0.06 -0.04 0.89 0.94 2wwaA1 LEU 80 H 0.06 0.15 -0.41 -0.55 8.37 7.63 2wwaA1 LEU 80 HA 0.16 0.17 0.88 -0.75 4.35 4.81 2wwaA1 LEU 80 HB2 0.21 -0.06 0.19 -0.04 1.64 1.94 2wwaA1 LEU 80 HB3 0.18 0.12 -0.04 -0.04 1.64 1.86 2wwaA1 LEU 80 HG 0.16 0.05 0.03 -0.04 1.64 1.83 2wwaA1 LEU 80 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2wwaA1 LEU 80 HD23 0.04 0.04 0.00 -0.04 0.89 0.93 2wwaA1 GLU 81 H -0.01 0.25 -0.14 -0.55 8.60 8.16 2wwaA1 GLU 81 HA -0.13 0.25 0.33 -0.75 4.29 3.98 2wwaA1 GLU 81 HB2 -0.56 0.01 0.01 -0.04 2.09 1.51 2wwaA1 GLU 81 HB3 -0.54 -0.02 0.07 -0.04 1.99 1.46 2wwaA1 GLU 81 HG2 -0.00 -0.03 0.14 -0.04 2.34 2.40 2wwaA1 GLU 81 HG3 0.03 0.19 0.02 -0.04 2.34 2.53 2wwaA1 PHE 82 H 0.12 0.01 -0.31 -0.55 8.34 7.60 2wwaA1 PHE 82 HA 0.02 0.19 0.80 -0.75 4.62 4.87 2wwaA1 PHE 82 HB2 0.13 0.05 0.01 -0.04 3.15 3.30 2wwaA1 PHE 82 HB3 -0.26 -0.04 -0.05 -0.04 3.06 2.67 2wwaA1 PHE 82 HD2 -0.02 0.02 -0.06 -0.04 7.28 7.18 2wwaA1 PHE 82 HE2 -0.19 0.02 -0.06 -0.04 7.38 7.11 2wwaA1 PHE 82 HZ -0.04 -0.04 -0.05 -0.04 7.32 7.15 2wwaA1 GLY 83 H 0.25 -0.02 -0.11 -0.55 8.43 8.00 2wwaA1 GLY 83 HA2 0.18 0.07 0.28 -0.51 4.01 4.03 2wwaA1 GLY 83 HA3 0.15 0.17 0.19 -0.51 4.01 4.02 2wwaA1 LEU 84 H 0.09 0.79 0.35 -0.55 8.37 9.05 2wwaA1 LEU 84 HA 0.06 0.07 0.50 -0.75 4.35 4.23 2wwaA1 LEU 84 HB2 0.08 0.25 0.12 -0.04 1.64 2.05 2wwaA1 LEU 84 HB3 0.05 -0.17 0.17 -0.04 1.64 1.65 2wwaA1 LEU 84 HG 0.03 0.06 0.09 -0.04 1.64 1.78 2wwaA1 LEU 84 HD13 0.03 0.03 0.06 -0.04 0.93 1.00 2wwaA1 LEU 84 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 2wwaA1 PHE 85 H -0.01 0.50 -0.25 -0.55 8.34 8.02 2wwaA1 PHE 85 HA -0.20 0.02 0.26 -0.75 4.62 3.95 2wwaA1 PHE 85 HB2 -1.33 0.15 0.19 -0.04 3.15 2.12 2wwaA1 PHE 85 HB3 -0.68 -0.00 0.06 -0.04 3.06 2.39 2wwaA1 PHE 85 HD2 -0.38 0.00 -0.03 -0.04 7.28 6.83 2wwaA1 PHE 85 HE2 -0.24 0.02 0.03 -0.04 7.38 7.14 2wwaA1 PHE 85 HZ -0.24 0.13 -0.05 -0.04 7.32 7.11 2wwaA1 PRO 86 HA -0.22 0.10 0.61 -0.51 4.44 4.42 2wwaA1 PRO 86 HB2 -0.29 0.15 -0.10 -0.04 2.28 2.00 2wwaA1 PRO 86 HB3 -0.41 0.07 -0.22 -0.04 2.02 1.42 2wwaA1 PRO 86 HG2 -0.67 0.09 -0.06 -0.04 2.03 1.35 2wwaA1 PRO 86 HG3 -1.90 0.02 -0.06 -0.04 2.03 0.05 2wwaA1 PRO 86 HD2 -0.24 0.19 -0.29 -0.04 3.68 3.30 2wwaA1 PRO 86 HD3 -0.36 0.11 -0.06 -0.04 3.65 3.31 2wwaA1 ASN 87 H -0.08 0.27 -0.29 -0.55 8.53 7.88 2wwaA1 ASN 87 HA -0.00 0.07 0.52 -0.75 4.76 4.59 2wwaA1 ASN 87 HB2 0.04 0.04 0.08 -0.04 2.88 3.00 2wwaA1 ASN 87 HB3 0.03 0.11 0.11 -0.04 2.79 3.00 2wwaA1 ASN 87 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 2wwaA1 ASN 87 HD22 0.04 0.01 -0.08 -0.04 7.74 7.67 2wwaA1 ILE 88 H -0.01 0.66 0.01 -0.55 8.25 8.36 2wwaA1 ILE 88 HA 0.08 0.06 0.52 -0.75 4.18 4.08 2wwaA1 ILE 88 HB 0.08 0.02 0.06 -0.04 1.89 2.01 2wwaA1 ILE 88 HG12 0.14 0.06 -0.10 -0.04 1.49 1.55 2wwaA1 ILE 88 HG13 0.19 -0.05 -0.12 -0.04 1.21 1.19 2wwaA1 ILE 88 HG23 0.06 0.05 -0.04 -0.04 0.93 0.97 2wwaA1 ILE 88 HD13 0.14 -0.02 -0.01 -0.04 0.88 0.95 2wwaA1 SER 89 H -0.14 0.29 -0.34 -0.55 8.46 7.73 2wwaA1 SER 89 HA -0.22 0.02 0.38 -0.75 4.49 3.92 2wwaA1 SER 89 HB2 -0.37 0.24 0.19 -0.04 3.95 3.97 2wwaA1 SER 89 HB3 -0.27 0.10 0.13 -0.04 3.93 3.85 2wwaA1 SER 90 H -0.08 0.43 -0.32 -0.55 8.46 7.94 2wwaA1 SER 90 HA -0.03 0.03 0.50 -0.75 4.49 4.23 2wwaA1 SER 90 HB2 0.02 -0.06 0.06 -0.04 3.95 3.93 2wwaA1 SER 90 HB3 0.03 0.08 -0.21 -0.04 3.93 3.78 2wwaA1 GLY 91 H -0.03 0.24 -0.60 -0.55 8.43 7.49 2wwaA1 GLY 91 HA2 -0.01 0.05 0.58 -0.51 4.01 4.12 2wwaA1 GLY 91 HA3 0.07 0.11 0.27 -0.51 4.01 3.95 2wwaA1 LEU 92 H -0.14 0.34 -0.06 -0.55 8.37 7.96 2wwaA1 LEU 92 HA -0.52 0.05 0.41 -0.75 4.35 3.54 2wwaA1 LEU 92 HB2 -0.16 0.12 0.19 -0.04 1.64 1.75 2wwaA1 LEU 92 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.46 2wwaA1 LEU 92 HG -0.25 -0.02 0.05 -0.04 1.64 1.38 2wwaA1 LEU 92 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.81 2wwaA1 LEU 92 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 2wwaA1 ILE 93 H -0.10 0.51 -0.12 -0.55 8.25 7.99 2wwaA1 ILE 93 HA 0.01 0.05 0.38 -0.75 4.18 3.86 2wwaA1 ILE 93 HB -0.02 0.07 0.12 -0.04 1.89 2.02 2wwaA1 ILE 93 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.38 2wwaA1 ILE 93 HG13 -0.13 0.11 0.09 -0.04 1.21 1.23 2wwaA1 ILE 93 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 2wwaA1 ILE 93 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.71 2wwaA1 LEU 94 H -0.08 0.33 -0.39 -0.55 8.37 7.69 2wwaA1 LEU 94 HA -0.01 0.03 0.53 -0.75 4.35 4.16 2wwaA1 LEU 94 HB2 -0.29 0.14 0.08 -0.04 1.64 1.54 2wwaA1 LEU 94 HB3 -0.33 -0.05 0.10 -0.04 1.64 1.32 2wwaA1 LEU 94 HG -0.24 0.02 -0.00 -0.04 1.64 1.38 2wwaA1 LEU 94 HD13 -0.61 0.02 -0.07 -0.04 0.93 0.23 2wwaA1 LEU 94 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.36 2wwaA1 GLN 95 H -0.02 0.33 -0.30 -0.55 8.47 7.94 2wwaA1 GLN 95 HA 0.12 0.08 0.64 -0.75 4.36 4.45 2wwaA1 GLN 95 HB2 -0.32 0.18 0.13 -0.04 2.15 2.10 2wwaA1 GLN 95 HB3 -0.16 0.07 0.09 -0.04 2.02 1.98 2wwaA1 GLN 95 HG2 -0.18 -0.02 -0.03 -0.04 2.40 2.12 2wwaA1 GLN 95 HG3 0.20 -0.06 -0.06 -0.04 2.39 2.42 2wwaA1 GLN 95 HE21 0.17 0.01 -0.03 -0.04 6.97 7.07 2wwaA1 GLN 95 HE22 0.11 0.04 0.00 -0.04 7.69 7.80 2wwaA1 LEU 96 H 0.11 0.32 -0.30 -0.55 8.37 7.96 2wwaA1 LEU 96 HA 0.22 0.07 0.48 -0.75 4.35 4.37 2wwaA1 LEU 96 HB2 0.26 0.10 0.12 -0.04 1.64 2.08 2wwaA1 LEU 96 HB3 0.12 0.15 0.17 -0.04 1.64 2.05 2wwaA1 LEU 96 HG 0.17 -0.04 -0.15 -0.04 1.64 1.58 2wwaA1 LEU 96 HD13 0.43 -0.01 0.03 -0.04 0.93 1.34 2wwaA1 LEU 96 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 2wwaA1 LEU 97 H 0.08 0.38 0.00 -0.55 8.37 8.29 2wwaA1 LEU 97 HA 0.07 0.04 0.40 -0.75 4.35 4.11 2wwaA1 LEU 97 HB2 0.05 0.02 0.12 -0.04 1.64 1.78 2wwaA1 LEU 97 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 2wwaA1 LEU 97 HG 0.04 0.26 0.12 -0.04 1.64 2.02 2wwaA1 LEU 97 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2wwaA1 LEU 97 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 2wwaA1 ALA 98 H 0.14 0.31 -0.24 -0.55 8.40 8.06 2wwaA1 ALA 98 HA 0.10 0.21 0.46 -0.75 4.34 4.36 2wwaA1 ALA 98 HB3 0.23 0.00 0.09 -0.04 1.41 1.69 2wwaA1 GLY 99 H 0.04 0.26 -0.35 -0.55 8.43 7.84 2wwaA1 GLY 99 HA2 -0.06 0.07 0.42 -0.51 4.01 3.94 2wwaA1 GLY 99 HA3 -0.07 0.08 0.33 -0.51 4.01 3.83 2wwaA1 LEU 100 H 0.01 0.39 -0.11 -0.55 8.37 8.12 2wwaA1 LEU 100 HA -0.07 0.05 0.56 -0.75 4.35 4.14 2wwaA1 LEU 100 HB2 0.14 0.07 0.17 -0.04 1.64 1.98 2wwaA1 LEU 100 HB3 0.07 -0.09 0.15 -0.04 1.64 1.73 2wwaA1 LEU 100 HG 0.07 -0.00 -0.14 -0.04 1.64 1.52 2wwaA1 LEU 100 HD13 0.22 -0.00 0.05 -0.04 0.93 1.16 2wwaA1 LEU 100 HD23 0.11 -0.03 -0.02 -0.04 0.89 0.92 2wwaA1 LYS 101 H 0.02 0.26 -0.24 -0.55 8.42 7.91 2wwaA1 LYS 101 HA 0.01 0.28 0.13 -0.75 4.32 3.98 2wwaA1 LYS 101 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 2wwaA1 LYS 101 HB3 -0.01 -0.12 0.09 -0.04 1.79 1.72 2wwaA1 LYS 101 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.33 2wwaA1 LYS 101 HG3 -0.03 0.08 -0.40 -0.04 1.46 1.08 2wwaA1 LYS 101 HD2 -0.05 0.09 -0.12 -0.04 1.69 1.57 2wwaA1 LYS 101 HD3 -0.03 -0.12 -0.02 -0.04 1.68 1.47 2wwaA1 LYS 101 HE2 -0.04 -0.08 0.03 -0.04 2.99 2.86 2wwaA1 LYS 101 HE3 -0.07 0.15 0.05 -0.04 2.99 3.08 2wwaA1 VAL 102 H 0.03 0.07 -0.03 -0.55 8.24 7.76 2wwaA1 VAL 102 HA 0.02 0.09 0.61 -0.75 4.13 4.09 2wwaA1 VAL 102 HB 0.04 0.01 0.05 -0.04 2.12 2.18 2wwaA1 VAL 102 HG13 0.04 0.00 0.09 -0.04 0.97 1.07 2wwaA1 VAL 102 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 2wwaA1 ILE 103 H 0.03 0.44 0.08 -0.55 8.25 8.24 2wwaA1 ILE 103 HA 0.00 0.13 0.74 -0.75 4.18 4.30 2wwaA1 ILE 103 HB 0.03 -0.04 -0.13 -0.04 1.89 1.70 2wwaA1 ILE 103 HG12 0.00 0.08 -0.10 -0.04 1.49 1.43 2wwaA1 ILE 103 HG13 0.02 -0.07 -0.22 -0.04 1.21 0.89 2wwaA1 ILE 103 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2wwaA1 ILE 103 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.76 2wwaA1 LYS 104 H -0.02 0.21 0.07 -0.55 8.42 8.13 2wwaA1 LYS 104 HA 0.00 0.25 0.86 -0.75 4.32 4.67 2wwaA1 LYS 104 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 2wwaA1 LYS 104 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 2wwaA1 LYS 104 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.42 2wwaA1 LYS 104 HG3 -0.00 0.02 -0.51 -0.04 1.46 0.93 2wwaA1 LYS 104 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.52 2wwaA1 LYS 104 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.69 2wwaA1 LYS 104 HE2 -0.00 0.17 -0.09 -0.04 2.99 3.02 2wwaA1 LYS 104 HE3 -0.01 -0.10 -0.04 -0.04 2.99 2.81 2wwaA1 VAL 105 H -0.03 0.44 0.20 -0.55 8.24 8.30 2wwaA1 VAL 105 HA -0.21 0.10 0.77 -0.75 4.13 4.04 2wwaA1 VAL 105 HB -0.58 0.03 -0.03 -0.04 2.12 1.50 2wwaA1 VAL 105 HG13 -0.95 -0.02 -0.21 -0.04 0.97 -0.25 2wwaA1 VAL 105 HG23 -0.14 0.00 -0.30 -0.04 0.95 0.48 2wwaA1 ASN 106 H -0.21 0.23 0.13 -0.55 8.53 8.14 2wwaA1 ASN 106 HA 0.03 0.21 0.88 -0.75 4.76 5.12 2wwaA1 ASN 106 HB2 -0.04 0.09 0.03 -0.04 2.88 2.92 2wwaA1 ASN 106 HB3 -0.06 -0.03 0.16 -0.04 2.79 2.81 2wwaA1 ASN 106 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.00 2wwaA1 ASN 106 HD22 -0.02 0.03 0.00 -0.04 7.74 7.70 2wwaA1 PHE 107 H 0.24 0.23 0.13 -0.55 8.34 8.38 2wwaA1 PHE 107 HA -0.09 0.12 0.10 -0.75 4.62 4.00 2wwaA1 PHE 107 HB2 -0.16 -0.01 0.08 -0.04 3.15 3.01 2wwaA1 PHE 107 HB3 -0.16 0.03 0.15 -0.04 3.06 3.04 2wwaA1 PHE 107 HD2 -0.22 -0.01 0.03 -0.04 7.28 7.04 2wwaA1 PHE 107 HE2 -0.72 0.08 -0.00 -0.04 7.38 6.70 2wwaA1 PHE 107 HZ -0.42 0.04 -0.03 -0.04 7.32 6.87 2wwaA1 LYS 108 H 0.01 0.09 -0.35 -0.55 8.42 7.61 2wwaA1 LYS 108 HA 0.02 0.20 0.59 -0.75 4.32 4.37 2wwaA1 LYS 108 HB2 -0.00 0.05 0.14 -0.04 1.87 2.01 2wwaA1 LYS 108 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2wwaA1 LYS 108 HG2 -0.01 -0.08 -0.07 -0.04 1.46 1.26 2wwaA1 LYS 108 HG3 -0.01 0.03 -0.17 -0.04 1.46 1.27 2wwaA1 LYS 108 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 2wwaA1 LYS 108 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2wwaA1 LYS 108 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2wwaA1 LYS 108 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2wwaA1 ILE 109 H -0.03 0.18 -0.21 -0.55 8.25 7.64 2wwaA1 ILE 109 HA -0.02 0.18 0.79 -0.75 4.18 4.37 2wwaA1 ILE 109 HB -0.06 -0.03 0.10 -0.04 1.89 1.86 2wwaA1 ILE 109 HG12 -0.03 0.08 -0.06 -0.04 1.49 1.44 2wwaA1 ILE 109 HG13 -0.04 -0.06 -0.07 -0.04 1.21 1.00 2wwaA1 ILE 109 HG23 -0.03 -0.05 0.05 -0.04 0.93 0.86 2wwaA1 ILE 109 HD13 -0.05 0.02 0.03 -0.04 0.88 0.84 2wwaA1 GLN 110 H -0.02 0.22 0.14 -0.55 8.47 8.27 2wwaA1 GLN 110 HA -0.00 0.15 0.33 -0.75 4.36 4.08 2wwaA1 GLN 110 HB2 -0.01 0.08 0.12 -0.04 2.15 2.31 2wwaA1 GLN 110 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.07 2wwaA1 GLN 110 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.39 2wwaA1 GLN 110 HG3 -0.00 -0.01 -0.19 -0.04 2.39 2.14 2wwaA1 GLN 110 HE21 0.01 0.05 0.01 -0.04 6.97 6.99 2wwaA1 GLN 110 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2wwaA1 SER 111 H -0.02 0.10 -0.09 -0.55 8.46 7.90 2wwaA1 SER 111 HA -0.01 0.13 0.29 -0.75 4.49 4.14 2wwaA1 SER 111 HB2 -0.03 0.07 0.02 -0.04 3.95 3.97 2wwaA1 SER 111 HB3 -0.02 0.04 0.09 -0.04 3.93 4.00 2wwaA1 ASP 112 H -0.06 0.16 -0.22 -0.55 8.40 7.73 2wwaA1 ASP 112 HA -0.06 0.15 0.66 -0.75 4.63 4.63 2wwaA1 ASP 112 HB2 -0.21 0.03 0.09 -0.04 2.71 2.57 2wwaA1 ASP 112 HB3 -0.11 0.03 0.03 -0.04 2.70 2.61 2wwaA1 ARG 113 H -0.03 0.26 -0.25 -0.55 8.46 7.89 2wwaA1 ARG 113 HA 0.09 0.09 0.63 -0.75 4.34 4.39 2wwaA1 ARG 113 HB2 0.03 0.23 0.11 -0.04 1.90 2.24 2wwaA1 ARG 113 HB3 0.03 0.06 0.14 -0.04 1.80 1.98 2wwaA1 ARG 113 HG2 0.08 -0.07 -0.08 -0.04 1.67 1.57 2wwaA1 ARG 113 HG3 0.11 0.00 0.11 -0.04 1.67 1.85 2wwaA1 ARG 113 HD2 0.02 -0.03 0.00 -0.04 3.22 3.18 2wwaA1 ARG 113 HD3 0.03 0.07 0.01 -0.04 3.22 3.28 2wwaA1 GLU 114 H 0.02 0.38 -0.08 -0.55 8.60 8.38 2wwaA1 GLU 114 HA 0.07 0.09 0.53 -0.75 4.29 4.23 2wwaA1 GLU 114 HB2 0.03 -0.00 0.11 -0.04 2.09 2.18 2wwaA1 GLU 114 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 2wwaA1 GLU 114 HG2 0.01 0.12 0.11 -0.04 2.34 2.53 2wwaA1 GLU 114 HG3 0.01 0.00 -0.18 -0.04 2.34 2.13 2wwaA1 LEU 115 H 0.02 0.10 -0.36 -0.55 8.37 7.58 2wwaA1 LEU 115 HA 0.00 0.09 0.58 -0.75 4.35 4.27 2wwaA1 LEU 115 HB2 -0.02 0.15 0.18 -0.04 1.64 1.91 2wwaA1 LEU 115 HB3 -0.01 0.07 0.11 -0.04 1.64 1.77 2wwaA1 LEU 115 HG -0.03 -0.01 -0.20 -0.04 1.64 1.36 2wwaA1 LEU 115 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.90 2wwaA1 LEU 115 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2wwaA1 PHE 116 H 0.18 0.31 -0.37 -0.55 8.34 7.91 2wwaA1 PHE 116 HA -0.03 0.04 0.36 -0.75 4.62 4.24 2wwaA1 PHE 116 HB2 0.08 0.10 0.14 -0.04 3.15 3.43 2wwaA1 PHE 116 HB3 0.13 0.16 0.11 -0.04 3.06 3.42 2wwaA1 PHE 116 HD2 0.08 -0.01 -0.10 -0.04 7.28 7.21 2wwaA1 PHE 116 HE2 0.07 0.05 -0.02 -0.04 7.38 7.44 2wwaA1 PHE 116 HZ 0.01 0.02 -0.26 -0.04 7.32 7.04 2wwaA1 GLN 117 H 0.18 0.24 -0.23 -0.55 8.47 8.11 2wwaA1 GLN 117 HA 0.10 0.06 0.34 -0.75 4.36 4.10 2wwaA1 GLN 117 HB2 0.07 0.06 0.11 -0.04 2.15 2.35 2wwaA1 GLN 117 HB3 0.07 0.01 -0.00 -0.04 2.02 2.05 2wwaA1 GLN 117 HG2 0.15 -0.02 0.03 -0.04 2.40 2.52 2wwaA1 GLN 117 HG3 0.18 0.18 0.12 -0.04 2.39 2.84 2wwaA1 GLN 117 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.90 2wwaA1 GLN 117 HE22 0.09 0.11 -0.21 -0.04 7.69 7.63 2wwaA1 SER 118 H 0.02 0.41 -0.24 -0.55 8.46 8.10 2wwaA1 SER 118 HA 0.00 0.05 0.47 -0.75 4.49 4.26 2wwaA1 SER 118 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 2wwaA1 SER 118 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 2wwaA1 LEU 119 H -0.09 0.49 -0.22 -0.55 8.37 8.00 2wwaA1 LEU 119 HA -0.09 0.00 0.43 -0.75 4.35 3.94 2wwaA1 LEU 119 HB2 -0.17 0.22 0.15 -0.04 1.64 1.80 2wwaA1 LEU 119 HB3 -0.39 0.07 0.08 -0.04 1.64 1.36 2wwaA1 LEU 119 HG -0.26 -0.05 0.07 -0.04 1.64 1.36 2wwaA1 LEU 119 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 2wwaA1 LEU 119 HD23 -1.08 -0.02 -0.06 -0.04 0.89 -0.30 2wwaA1 THR 120 H -0.22 0.47 -0.21 -0.55 8.28 7.77 2wwaA1 THR 120 HA -0.20 0.04 0.38 -0.75 4.39 3.86 2wwaA1 THR 120 HB -0.08 0.13 0.10 -0.04 4.32 4.44 2wwaA1 THR 120 HG23 -0.04 -0.02 -0.20 -0.04 1.22 0.92 2wwaA1 LYS 121 H -0.02 0.40 -0.19 -0.55 8.42 8.07 2wwaA1 LYS 121 HA 0.03 0.06 0.44 -0.75 4.32 4.09 2wwaA1 LYS 121 HB2 0.03 -0.03 0.09 -0.04 1.87 1.91 2wwaA1 LYS 121 HB3 0.02 0.02 0.07 -0.04 1.79 1.87 2wwaA1 LYS 121 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 2wwaA1 LYS 121 HG3 0.01 0.13 0.16 -0.04 1.46 1.73 2wwaA1 LYS 121 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 2wwaA1 LYS 121 HD3 0.03 0.02 -0.33 -0.04 1.68 1.36 2wwaA1 LYS 121 HE2 0.02 0.02 -0.05 -0.04 2.99 2.95 2wwaA1 LYS 121 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.84 2wwaA1 VAL 122 H 0.05 0.39 -0.22 -0.55 8.24 7.91 2wwaA1 VAL 122 HA 0.06 0.08 0.63 -0.75 4.13 4.15 2wwaA1 VAL 122 HB 0.15 0.11 0.19 -0.04 2.12 2.53 2wwaA1 VAL 122 HG13 0.11 -0.02 -0.05 -0.04 0.97 0.97 2wwaA1 VAL 122 HG23 0.04 0.04 0.06 -0.04 0.95 1.05 2wwaA1 PHE 123 H 0.25 0.52 -0.11 -0.55 8.34 8.45 2wwaA1 PHE 123 HA -0.05 0.01 0.41 -0.75 4.62 4.24 2wwaA1 PHE 123 HB2 -0.10 0.20 0.20 -0.04 3.15 3.40 2wwaA1 PHE 123 HB3 -0.09 -0.07 0.09 -0.04 3.06 2.95 2wwaA1 PHE 123 HD2 -0.07 -0.03 0.00 -0.04 7.28 7.14 2wwaA1 PHE 123 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.27 2wwaA1 PHE 123 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.22 2wwaA1 ALA 124 H 0.08 0.27 -0.45 -0.55 8.40 7.75 2wwaA1 ALA 124 HA -0.00 0.19 0.52 -0.75 4.34 4.29 2wwaA1 ALA 124 HB3 0.05 0.06 0.04 -0.04 1.41 1.52 2wwaA1 ILE 125 H 0.05 0.35 -0.35 -0.55 8.25 7.75 2wwaA1 ILE 125 HA 0.15 0.08 0.57 -0.75 4.18 4.22 2wwaA1 ILE 125 HB 0.03 0.16 0.17 -0.04 1.89 2.21 2wwaA1 ILE 125 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.42 2wwaA1 ILE 125 HG13 0.06 0.07 -0.01 -0.04 1.21 1.29 2wwaA1 ILE 125 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 2wwaA1 ILE 125 HD13 0.02 0.00 0.05 -0.04 0.88 0.90 2wwaA1 VAL 126 H -0.04 0.32 -0.01 -0.55 8.24 7.96 2wwaA1 VAL 126 HA -0.08 0.09 0.57 -0.75 4.13 3.95 2wwaA1 VAL 126 HB -0.32 0.03 0.14 -0.04 2.12 1.93 2wwaA1 VAL 126 HG13 -0.29 -0.01 -0.06 -0.04 0.97 0.57 2wwaA1 VAL 126 HG23 -0.17 0.06 0.03 -0.04 0.95 0.83 2wwaA1 GLN 127 H -0.07 0.35 -0.38 -0.55 8.47 7.82 2wwaA1 GLN 127 HA -0.11 0.05 0.46 -0.75 4.36 4.00 2wwaA1 GLN 127 HB2 -0.10 0.13 0.14 -0.04 2.15 2.28 2wwaA1 GLN 127 HB3 -0.12 0.10 0.11 -0.04 2.02 2.07 2wwaA1 GLN 127 HG2 -0.18 -0.00 0.06 -0.04 2.40 2.23 2wwaA1 GLN 127 HG3 -0.14 -0.07 -0.01 -0.04 2.39 2.12 2wwaA1 GLN 127 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 2wwaA1 GLN 127 HE22 0.06 -0.04 -0.00 -0.04 7.69 7.67 2wwaA1 TYR 128 H 0.02 0.17 -0.59 -0.55 8.29 7.33 2wwaA1 TYR 128 HA -0.23 0.03 0.40 -0.75 4.56 4.01 2wwaA1 TYR 128 HB2 -0.09 0.09 0.22 -0.04 3.06 3.24 2wwaA1 TYR 128 HB3 -0.11 0.02 -0.04 -0.04 2.98 2.81 2wwaA1 TYR 128 HD2 -0.18 0.02 -0.05 -0.04 7.15 6.90 2wwaA1 TYR 128 HE2 0.03 0.02 -0.03 -0.04 6.85 6.82 2wwaA1 VAL 129 H 0.01 0.38 -0.22 -0.55 8.24 7.86 2wwaA1 VAL 129 HA -0.00 0.06 0.38 -0.75 4.13 3.81 2wwaA1 VAL 129 HB 0.00 0.06 0.10 -0.04 2.12 2.24 2wwaA1 VAL 129 HG13 -0.04 0.02 0.07 -0.04 0.97 0.98 2wwaA1 VAL 129 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2wwaA1 ILE 130 H -0.07 0.34 -0.26 -0.55 8.25 7.71 2wwaA1 ILE 130 HA -0.06 0.10 0.54 -0.75 4.18 4.00 2wwaA1 ILE 130 HB -0.04 -0.03 0.06 -0.04 1.89 1.84 2wwaA1 ILE 130 HG12 -0.08 0.10 0.14 -0.04 1.49 1.60 2wwaA1 ILE 130 HG13 -0.04 0.04 -0.13 -0.04 1.21 1.03 2wwaA1 ILE 130 HG23 -0.06 0.03 -0.00 -0.04 0.93 0.86 2wwaA1 ILE 130 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.73 2wwaA1 LEU 131 H -0.16 0.38 -0.38 -0.55 8.37 7.67 2wwaA1 LEU 131 HA -0.03 0.05 0.44 -0.75 4.35 4.06 2wwaA1 LEU 131 HB2 -0.52 0.16 0.17 -0.04 1.64 1.41 2wwaA1 LEU 131 HB3 -0.76 -0.07 -0.07 -0.04 1.64 0.70 2wwaA1 LEU 131 HG -0.09 0.13 0.03 -0.04 1.64 1.68 2wwaA1 LEU 131 HD13 -0.22 -0.02 -0.11 -0.04 0.93 0.54 2wwaA1 LEU 131 HD23 0.14 -0.02 0.01 -0.04 0.89 0.98 2wwaA1 THR 132 H -0.14 0.39 -0.35 -0.55 8.28 7.63 2wwaA1 THR 132 HA 0.26 0.07 0.57 -0.75 4.39 4.54 2wwaA1 THR 132 HB -0.17 0.06 0.05 -0.04 4.32 4.21 2wwaA1 THR 132 HG23 0.02 0.06 0.00 -0.04 1.22 1.25 2wwaA1 ASN 133 H -0.06 0.24 -0.41 -0.55 8.53 7.75 2wwaA1 ASN 133 HA -0.15 0.14 0.80 -0.75 4.76 4.80 2wwaA1 ASN 133 HB2 -0.18 0.11 0.07 -0.04 2.88 2.84 2wwaA1 ASN 133 HB3 -0.41 -0.03 0.09 -0.04 2.79 2.40 2wwaA1 ASN 133 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 2wwaA1 ASN 133 HD22 -0.06 -0.04 -0.03 -0.04 7.74 7.58 2wwaA1 ILE 134 H -0.01 0.18 -0.29 -0.55 8.25 7.59 2wwaA1 ILE 134 HA 0.00 0.10 0.59 -0.75 4.18 4.13 2wwaA1 ILE 134 HB 0.12 0.11 0.22 -0.04 1.89 2.30 2wwaA1 ILE 134 HG12 0.10 -0.04 0.02 -0.04 1.49 1.53 2wwaA1 ILE 134 HG13 0.00 0.11 0.02 -0.04 1.21 1.30 2wwaA1 ILE 134 HG23 0.23 -0.01 -0.11 -0.04 0.93 1.00 2wwaA1 ILE 134 HD13 0.11 -0.03 -0.10 -0.04 0.88 0.82 2wwaA1 PHE 135 H 0.33 0.17 -0.31 -0.55 8.34 7.98 2wwaA1 PHE 135 HA 0.14 0.12 0.28 -0.75 4.62 4.40 2wwaA1 PHE 135 HB2 0.51 0.27 0.17 -0.04 3.15 4.05 2wwaA1 PHE 135 HB3 0.46 0.03 0.01 -0.04 3.06 3.52 2wwaA1 PHE 135 HD2 0.19 0.01 -0.01 -0.04 7.28 7.43 2wwaA1 PHE 135 HE2 -0.30 -0.02 0.02 -0.04 7.38 7.03 2wwaA1 PHE 135 HZ -0.75 0.00 0.03 -0.04 7.32 6.56 2wwaA1 ILE 136 H 0.20 0.16 -0.52 -0.55 8.25 7.54 2wwaA1 ILE 136 HA 0.38 0.10 0.85 -0.75 4.18 4.75 2wwaA1 ILE 136 HB 0.26 -0.03 0.16 -0.04 1.89 2.24 2wwaA1 ILE 136 HG12 0.05 -0.04 0.00 -0.04 1.49 1.46 2wwaA1 ILE 136 HG13 0.08 0.09 -0.17 -0.04 1.21 1.17 2wwaA1 ILE 136 HG23 0.34 0.01 -0.02 -0.04 0.93 1.22 2wwaA1 ILE 136 HD13 0.08 -0.01 0.06 -0.04 0.88 0.97 2wwaA1 PHE 137 H 0.24 0.18 -0.42 -0.55 8.34 7.78 2wwaA1 PHE 137 HA 0.08 0.17 0.77 -0.75 4.62 4.89 2wwaA1 PHE 137 HB2 0.09 0.07 0.10 -0.04 3.15 3.38 2wwaA1 PHE 137 HB3 0.06 0.01 0.13 -0.04 3.06 3.23 2wwaA1 PHE 137 HD2 0.07 -0.02 -0.17 -0.04 7.28 7.12 2wwaA1 PHE 137 HE2 0.05 -0.05 -0.02 -0.04 7.38 7.32 2wwaA1 PHE 137 HZ 0.04 -0.05 -0.01 -0.04 7.32 7.26 2wwaA1 ALA 138 H 0.15 -0.04 -0.26 -0.55 8.40 7.70 2wwaA1 ALA 138 HA 0.06 0.15 0.36 -0.75 4.34 4.15 2wwaA1 ALA 138 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 2wwaA1 GLY 139 H 0.06 0.01 -0.29 -0.55 8.43 7.66 2wwaA1 GLY 139 HA2 0.06 0.04 0.15 -0.51 4.01 3.75 2wwaA1 GLY 139 HA3 0.03 0.24 0.53 -0.51 4.01 4.29 2wwaA1 TYR 140 H -0.17 0.08 -0.02 -0.55 8.29 7.63 2wwaA1 TYR 140 HA -0.28 0.16 0.35 -0.75 4.56 4.04 2wwaA1 TYR 140 HB2 -0.78 -0.01 0.06 -0.04 3.06 2.29 2wwaA1 TYR 140 HB3 -1.27 0.05 0.12 -0.04 2.98 1.84 2wwaA1 TYR 140 HD2 -0.77 0.00 -0.03 -0.04 7.15 6.30 2wwaA1 TYR 140 HE2 -0.21 0.08 -0.06 -0.04 6.85 6.62 2wwaA1 PHE 141 H -0.13 0.08 -0.09 -0.55 8.34 7.64 2wwaA1 PHE 141 HA -0.30 0.15 0.25 -0.75 4.62 3.97 2wwaA1 PHE 141 HB2 -0.01 0.06 0.10 -0.04 3.15 3.26 2wwaA1 PHE 141 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.07 2wwaA1 PHE 141 HD2 0.03 0.03 0.06 -0.04 7.28 7.36 2wwaA1 PHE 141 HE2 0.25 -0.01 -0.07 -0.04 7.38 7.51 2wwaA1 PHE 141 HZ 0.43 -0.02 -0.02 -0.04 7.32 7.67 2wwaA1 GLY 142 H -0.05 0.23 -0.50 -0.55 8.43 7.56 2wwaA1 GLY 142 HA2 -0.04 0.09 0.22 -0.51 4.01 3.78 2wwaA1 GLY 142 HA3 -0.04 0.09 0.48 -0.51 4.01 4.03 2wwaA1 ASP 143 H 0.09 0.13 -0.26 -0.55 8.40 7.82 2wwaA1 ASP 143 HA 0.04 0.17 0.50 -0.75 4.63 4.57 2wwaA1 ASP 143 HB2 0.04 -0.01 -0.03 -0.04 2.71 2.65 2wwaA1 ASP 143 HB3 0.03 0.15 -0.08 -0.04 2.70 2.75 2wwaA1 ASP 144 H 0.05 0.35 0.14 -0.55 8.40 8.38 2wwaA1 ASP 144 HA 0.10 0.13 0.74 -0.75 4.63 4.84 2wwaA1 ASP 144 HB2 0.07 0.05 0.06 -0.04 2.71 2.85 2wwaA1 ASP 144 HB3 0.08 0.06 -0.00 -0.04 2.70 2.80 2wwaA1 LEU 145 H 0.08 0.29 0.18 -0.55 8.37 8.38 2wwaA1 LEU 145 HA 0.04 0.19 0.89 -0.75 4.35 4.71 2wwaA1 LEU 145 HB2 0.04 -0.07 -0.02 -0.04 1.64 1.56 2wwaA1 LEU 145 HB3 0.03 0.01 0.12 -0.04 1.64 1.76 2wwaA1 LEU 145 HG 0.04 -0.05 -0.39 -0.04 1.64 1.19 2wwaA1 LEU 145 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2wwaA1 LEU 145 HD23 0.02 0.07 -0.08 -0.04 0.89 0.86 2wwaA1 SER 146 H 0.03 0.10 0.13 -0.55 8.46 8.18 2wwaA1 SER 146 HA 0.04 0.17 0.65 -0.75 4.49 4.59 2wwaA1 SER 146 HB2 0.02 0.04 0.10 -0.04 3.95 4.08 2wwaA1 SER 146 HB3 0.02 0.01 0.00 -0.04 3.93 3.92 2wwaA1 VAL 147 H 0.04 0.18 0.09 -0.55 8.24 8.00 2wwaA1 VAL 147 HA 0.04 -0.07 0.36 -0.75 4.13 3.71 2wwaA1 VAL 147 HB 0.05 0.05 0.09 -0.04 2.12 2.27 2wwaA1 VAL 147 HG13 0.02 0.01 0.12 -0.04 0.97 1.09 2wwaA1 VAL 147 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 2wwaA1 VAL 148 H 0.03 -0.12 0.11 -0.55 8.24 7.71 2wwaA1 VAL 148 HA 0.01 0.22 0.56 -0.75 4.13 4.16 2wwaA1 VAL 148 HB 0.01 -0.01 0.17 -0.04 2.12 2.24 2wwaA1 VAL 148 HG13 0.01 0.07 0.04 -0.04 0.97 1.05 2wwaA1 VAL 148 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.87 2wwaA1 GLN 149 H 0.01 0.27 0.21 -0.55 8.47 8.41 2wwaA1 GLN 149 HA 0.01 0.15 0.63 -0.75 4.36 4.40 2wwaA1 GLN 149 HB2 0.00 0.06 0.10 -0.04 2.15 2.27 2wwaA1 GLN 149 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2wwaA1 GLN 149 HG2 -0.01 0.02 0.12 -0.04 2.40 2.48 2wwaA1 GLN 149 HG3 0.00 0.05 0.07 -0.04 2.39 2.47 2wwaA1 GLN 149 HE21 -0.00 -0.04 0.04 -0.04 6.97 6.93 2wwaA1 GLN 149 HE22 0.00 0.07 -0.02 -0.04 7.69 7.70 2wwaA1 ILE 150 H 0.02 0.03 -0.04 -0.55 8.25 7.71 2wwaA1 ILE 150 HA -0.00 0.18 0.65 -0.75 4.18 4.26 2wwaA1 ILE 150 HB 0.04 -0.02 0.04 -0.04 1.89 1.91 2wwaA1 ILE 150 HG12 0.11 0.03 0.08 -0.04 1.49 1.66 2wwaA1 ILE 150 HG13 0.06 0.01 0.11 -0.04 1.21 1.35 2wwaA1 ILE 150 HG23 0.07 0.01 -0.24 -0.04 0.93 0.73 2wwaA1 ILE 150 HD13 0.14 0.05 0.08 -0.04 0.88 1.11 2wwaA1 GLY 151 H 0.03 0.06 -0.37 -0.55 8.43 7.60 2wwaA1 GLY 151 HA2 0.06 0.18 0.58 -0.51 4.01 4.32 2wwaA1 GLY 151 HA3 0.03 0.11 0.23 -0.51 4.01 3.87 2wwaA1 LEU 152 H 0.03 0.04 -0.13 -0.55 8.37 7.76 2wwaA1 LEU 152 HA 0.08 0.14 0.47 -0.75 4.35 4.28 2wwaA1 LEU 152 HB2 0.02 -0.04 0.16 -0.04 1.64 1.74 2wwaA1 LEU 152 HB3 0.05 0.04 -0.04 -0.04 1.64 1.65 2wwaA1 LEU 152 HG 0.01 0.00 0.02 -0.04 1.64 1.63 2wwaA1 LEU 152 HD13 -0.02 0.01 0.01 -0.04 0.93 0.90 2wwaA1 LEU 152 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 2wwaA1 ILE 153 H 0.02 0.32 -0.18 -0.55 8.25 7.86 2wwaA1 ILE 153 HA 0.02 0.09 0.41 -0.75 4.18 3.94 2wwaA1 ILE 153 HB -0.09 0.08 0.17 -0.04 1.89 2.01 2wwaA1 ILE 153 HG12 -0.15 -0.05 -0.04 -0.04 1.49 1.21 2wwaA1 ILE 153 HG13 -0.09 0.08 0.10 -0.04 1.21 1.25 2wwaA1 ILE 153 HG23 -0.11 -0.02 0.02 -0.04 0.93 0.79 2wwaA1 ILE 153 HD13 -0.57 -0.01 0.01 -0.04 0.88 0.27 2wwaA1 ASN 154 H 0.08 0.20 -0.42 -0.55 8.53 7.84 2wwaA1 ASN 154 HA 0.16 0.06 0.44 -0.75 4.76 4.67 2wwaA1 ASN 154 HB2 0.11 -0.03 0.04 -0.04 2.88 2.96 2wwaA1 ASN 154 HB3 0.12 0.08 0.10 -0.04 2.79 3.05 2wwaA1 ASN 154 HD21 0.09 -0.02 -0.05 -0.04 7.03 7.01 2wwaA1 ASN 154 HD22 0.11 -0.05 -0.38 -0.04 7.74 7.37 2wwaA1 PHE 155 H 0.22 0.25 -0.34 -0.55 8.34 7.91 2wwaA1 PHE 155 HA 0.01 0.05 0.46 -0.75 4.62 4.38 2wwaA1 PHE 155 HB2 0.01 0.05 0.13 -0.04 3.15 3.30 2wwaA1 PHE 155 HB3 0.01 0.15 0.16 -0.04 3.06 3.35 2wwaA1 PHE 155 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.22 2wwaA1 PHE 155 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 2wwaA1 PHE 155 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 2wwaA1 GLN 156 H 0.09 0.37 -0.20 -0.55 8.47 8.18 2wwaA1 GLN 156 HA -0.16 0.04 0.33 -0.75 4.36 3.82 2wwaA1 GLN 156 HB2 0.04 0.18 0.17 -0.04 2.15 2.50 2wwaA1 GLN 156 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.98 2wwaA1 GLN 156 HG2 0.07 -0.03 0.04 -0.04 2.40 2.43 2wwaA1 GLN 156 HG3 0.14 0.11 0.09 -0.04 2.39 2.69 2wwaA1 GLN 156 HE21 0.02 0.11 0.11 -0.04 6.97 7.16 2wwaA1 GLN 156 HE22 0.03 0.03 0.05 -0.04 7.69 7.76 2wwaA1 LEU 157 H 0.06 0.33 -0.16 -0.55 8.37 8.06 2wwaA1 LEU 157 HA 0.09 0.17 0.43 -0.75 4.35 4.29 2wwaA1 LEU 157 HB2 0.28 0.10 0.13 -0.04 1.64 2.11 2wwaA1 LEU 157 HB3 0.51 -0.06 -0.06 -0.04 1.64 2.00 2wwaA1 LEU 157 HG 0.32 -0.02 0.01 -0.04 1.64 1.90 2wwaA1 LEU 157 HD13 0.13 0.07 -0.05 -0.04 0.93 1.04 2wwaA1 LEU 157 HD23 0.12 0.06 0.02 -0.04 0.89 1.05 2wwaA1 VAL 158 H -0.06 0.38 -0.19 -0.55 8.24 7.83 2wwaA1 VAL 158 HA -0.43 0.01 0.54 -0.75 4.13 3.49 2wwaA1 VAL 158 HB -0.16 0.16 0.13 -0.04 2.12 2.21 2wwaA1 VAL 158 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.69 2wwaA1 VAL 158 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 2wwaA1 GLY 159 H -0.34 0.46 -0.21 -0.55 8.43 7.79 2wwaA1 GLY 159 HA2 -0.26 0.05 0.44 -0.51 4.01 3.73 2wwaA1 GLY 159 HA3 -0.41 0.09 0.36 -0.51 4.01 3.54 2wwaA1 ALA 160 H -0.12 0.28 -0.47 -0.55 8.40 7.54 2wwaA1 ALA 160 HA 0.04 0.11 0.86 -0.75 4.34 4.60 2wwaA1 ALA 160 HB3 0.01 0.05 0.17 -0.04 1.41 1.60 2wwaA1 GLY 161 H -0.23 0.23 -0.21 -0.55 8.43 7.67 2wwaA1 GLY 161 HA2 0.01 0.10 0.90 -0.51 4.01 4.51 2wwaA1 GLY 161 HA3 -0.65 0.14 0.41 -0.51 4.01 3.40 2wwaA1 ILE 162 H -0.28 0.39 0.16 -0.55 8.25 7.97 2wwaA1 ILE 162 HA -0.11 0.08 0.64 -0.75 4.18 4.02 2wwaA1 ILE 162 HB -0.11 0.08 0.12 -0.04 1.89 1.94 2wwaA1 ILE 162 HG12 -0.11 -0.06 0.05 -0.04 1.49 1.33 2wwaA1 ILE 162 HG13 -0.35 0.04 0.08 -0.04 1.21 0.94 2wwaA1 ILE 162 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 2wwaA1 ILE 162 HD13 -0.10 0.01 -0.01 -0.04 0.88 0.74 2wwaA1 PHE 163 H 0.07 0.10 -0.39 -0.55 8.34 7.56 2wwaA1 PHE 163 HA -0.01 0.11 0.52 -0.75 4.62 4.48 2wwaA1 PHE 163 HB2 -0.03 0.11 0.06 -0.04 3.15 3.24 2wwaA1 PHE 163 HB3 -0.03 0.14 -0.10 -0.04 3.06 3.03 2wwaA1 PHE 163 HD2 0.02 0.08 -0.03 -0.04 7.28 7.30 2wwaA1 PHE 163 HE2 0.05 0.01 -0.07 -0.04 7.38 7.33 2wwaA1 PHE 163 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.32 2wwaA1 THR 164 H -0.03 0.21 -0.42 -0.55 8.28 7.50 2wwaA1 THR 164 HA -0.36 0.08 0.43 -0.75 4.39 3.78 2wwaA1 THR 164 HB 0.09 0.13 0.13 -0.04 4.32 4.63 2wwaA1 THR 164 HG23 0.16 0.00 0.01 -0.04 1.22 1.35 2wwaA1 THR 165 H -0.04 0.24 -0.47 -0.55 8.28 7.46 2wwaA1 THR 165 HA 0.00 0.08 0.71 -0.75 4.39 4.42 2wwaA1 THR 165 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 2wwaA1 THR 165 HG23 0.15 0.03 -0.02 -0.04 1.22 1.35 2wwaA1 LEU 166 H -0.12 0.25 -0.39 -0.55 8.37 7.57 2wwaA1 LEU 166 HA -0.02 0.06 0.60 -0.75 4.35 4.24 2wwaA1 LEU 166 HB2 -0.12 0.15 0.21 -0.04 1.64 1.84 2wwaA1 LEU 166 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.53 2wwaA1 LEU 166 HG 0.01 0.08 0.03 -0.04 1.64 1.72 2wwaA1 LEU 166 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 2wwaA1 LEU 166 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2wwaA1 LEU 167 H -0.34 0.41 -0.17 -0.55 8.37 7.72 2wwaA1 LEU 167 HA -0.13 0.05 0.36 -0.75 4.35 3.88 2wwaA1 LEU 167 HB2 -0.22 0.14 0.08 -0.04 1.64 1.60 2wwaA1 LEU 167 HB3 -0.10 -0.05 -0.04 -0.04 1.64 1.40 2wwaA1 LEU 167 HG -1.08 0.15 0.04 -0.04 1.64 0.72 2wwaA1 LEU 167 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.85 2wwaA1 LEU 167 HD23 0.02 -0.02 0.04 -0.04 0.89 0.88 2wwaA1 ALA 168 H -0.07 0.28 -0.45 -0.55 8.40 7.62 2wwaA1 ALA 168 HA -0.01 -0.15 0.33 -0.75 4.34 3.76 2wwaA1 ALA 168 HB3 0.00 0.07 0.01 -0.04 1.41 1.46 2wwaA1 GLU 169 H -0.01 0.35 -0.34 -0.55 8.60 8.05 2wwaA1 GLU 169 HA 0.03 0.03 0.42 -0.75 4.29 4.01 2wwaA1 GLU 169 HB2 0.02 0.11 0.14 -0.04 2.09 2.31 2wwaA1 GLU 169 HB3 0.03 0.00 -0.03 -0.04 1.99 1.96 2wwaA1 GLU 169 HG2 0.03 -0.05 -0.00 -0.04 2.34 2.27 2wwaA1 GLU 169 HG3 0.02 0.10 0.06 -0.04 2.34 2.48 2wwaA1 VAL 170 H 0.01 0.56 -0.09 -0.55 8.24 8.17 2wwaA1 VAL 170 HA 0.08 0.08 0.30 -0.75 4.13 3.84 2wwaA1 VAL 170 HB 0.03 0.03 0.13 -0.04 2.12 2.27 2wwaA1 VAL 170 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 2wwaA1 VAL 170 HG23 0.06 0.05 0.04 -0.04 0.95 1.06 2wwaA1 ILE 171 H 0.03 0.40 -0.19 -0.55 8.25 7.95 2wwaA1 ILE 171 HA 0.05 -0.01 0.31 -0.75 4.18 3.78 2wwaA1 ILE 171 HB 0.02 -0.01 0.06 -0.04 1.89 1.92 2wwaA1 ILE 171 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.43 2wwaA1 ILE 171 HG13 0.03 0.04 0.04 -0.04 1.21 1.28 2wwaA1 ILE 171 HG23 0.04 -0.01 -0.43 -0.04 0.93 0.48 2wwaA1 ILE 171 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.82 2wwaA1 ASP 172 H 0.03 0.26 -0.39 -0.55 8.40 7.75 2wwaA1 ASP 172 HA 0.03 0.11 0.41 -0.75 4.63 4.43 2wwaA1 ASP 172 HB2 0.04 -0.01 0.21 -0.04 2.71 2.90 2wwaA1 ASP 172 HB3 0.03 0.14 0.13 -0.04 2.70 2.96 2wwaA1 LYS 173 H 0.04 0.27 -0.42 -0.55 8.42 7.76 2wwaA1 LYS 173 HA 0.02 0.10 0.58 -0.75 4.32 4.26 2wwaA1 LYS 173 HB2 0.05 0.05 0.01 -0.04 1.87 1.93 2wwaA1 LYS 173 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 2wwaA1 LYS 173 HG2 0.05 0.10 -0.08 -0.04 1.46 1.49 2wwaA1 LYS 173 HG3 0.04 0.15 -0.05 -0.04 1.46 1.56 2wwaA1 LYS 173 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2wwaA1 LYS 173 HD3 0.03 -0.05 -0.26 -0.04 1.68 1.36 2wwaA1 LYS 173 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.87 2wwaA1 LYS 173 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 2wwaA1 GLY 174 H 0.01 0.23 -0.28 -0.55 8.43 7.85 2wwaA1 GLY 174 HA2 -0.07 0.10 0.25 -0.51 4.01 3.77 2wwaA1 GLY 174 HA3 -0.07 0.12 0.62 -0.51 4.01 4.17 2wwaA1 PHE 175 H 0.10 0.23 0.11 -0.55 8.34 8.22 2wwaA1 PHE 175 HA -0.17 0.03 0.76 -0.75 4.62 4.49 2wwaA1 PHE 175 HB2 -0.10 0.10 0.07 -0.04 3.15 3.18 2wwaA1 PHE 175 HB3 -0.06 -0.01 -0.02 -0.04 3.06 2.93 2wwaA1 PHE 175 HD2 -0.22 0.11 0.14 -0.04 7.28 7.27 2wwaA1 PHE 175 HE2 -0.52 -0.03 -0.01 -0.04 7.38 6.78 2wwaA1 PHE 175 HZ -0.72 -0.05 -0.07 -0.04 7.32 6.45 2wwaA1 GLY 176 H -0.00 0.32 0.05 -0.55 8.43 8.25 2wwaA1 GLY 176 HA2 -0.02 0.18 0.51 -0.51 4.01 4.16 2wwaA1 GLY 176 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 2wwaA1 PHE 177 H 0.11 0.09 0.06 -0.55 8.34 8.04 2wwaA1 PHE 177 HA -0.01 0.17 0.72 -0.75 4.62 4.75 2wwaA1 PHE 177 HB2 -0.05 -0.02 0.02 -0.04 3.15 3.07 2wwaA1 PHE 177 HB3 -0.03 -0.02 0.00 -0.04 3.06 2.98 2wwaA1 PHE 177 HD2 -0.11 -0.04 -0.01 -0.04 7.28 7.08 2wwaA1 PHE 177 HE2 -0.51 0.02 0.02 -0.04 7.38 6.86 2wwaA1 PHE 177 HZ -0.06 -0.01 0.02 -0.04 7.32 7.22 2wwaA1 SER 178 H 0.27 0.07 0.11 -0.55 8.46 8.37 2wwaA1 SER 178 HA 0.11 0.02 0.30 -0.75 4.49 4.16 2wwaA1 SER 178 HB2 0.08 -0.02 -0.08 -0.04 3.95 3.89 2wwaA1 SER 178 HB3 0.07 0.17 0.10 -0.04 3.93 4.23 2wwaA1 SER 179 H 0.07 0.11 0.23 -0.55 8.46 8.32 2wwaA1 SER 179 HA 0.05 0.29 0.74 -0.75 4.49 4.82 2wwaA1 SER 179 HB2 0.06 0.12 0.03 -0.04 3.95 4.12 2wwaA1 SER 179 HB3 0.05 -0.16 0.13 -0.04 3.93 3.90 2wwaA1 GLY 180 H 0.02 0.38 0.18 -0.55 8.43 8.46 2wwaA1 GLY 180 HA2 0.01 0.11 0.47 -0.51 4.01 4.09 2wwaA1 GLY 180 HA3 0.00 0.19 0.28 -0.51 4.01 3.97 2wwaA1 ALA 181 H 0.02 0.07 -0.16 -0.55 8.40 7.78 2wwaA1 ALA 181 HA 0.00 0.18 0.61 -0.75 4.34 4.38 2wwaA1 ALA 181 HB3 0.02 0.02 0.03 -0.04 1.41 1.45 2wwaA1 MET 182 H 0.02 0.06 -0.18 -0.55 8.47 7.83 2wwaA1 MET 182 HA 0.01 0.12 0.43 -0.75 4.52 4.33 2wwaA1 MET 182 HB2 0.05 -0.05 0.13 -0.04 2.15 2.24 2wwaA1 MET 182 HB3 0.04 0.07 0.14 -0.04 2.03 2.25 2wwaA1 MET 182 HG2 0.08 -0.01 0.03 -0.04 2.63 2.70 2wwaA1 MET 182 HG3 0.04 0.03 -0.05 -0.04 2.56 2.54 2wwaA1 MET 182 HE3 0.02 0.00 0.07 -0.04 2.10 2.16 2wwaA1 ILE 183 H 0.00 0.33 -0.13 -0.55 8.25 7.90 2wwaA1 ILE 183 HA -0.01 0.06 0.32 -0.75 4.18 3.79 2wwaA1 ILE 183 HB -0.01 0.00 0.11 -0.04 1.89 1.95 2wwaA1 ILE 183 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 2wwaA1 ILE 183 HG13 0.03 -0.01 0.05 -0.04 1.21 1.24 2wwaA1 ILE 183 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.75 2wwaA1 ILE 183 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 2wwaA1 ILE 184 H -0.07 0.36 -0.27 -0.55 8.25 7.73 2wwaA1 ILE 184 HA -0.31 0.07 0.35 -0.75 4.18 3.53 2wwaA1 ILE 184 HB -0.14 0.03 0.10 -0.04 1.89 1.83 2wwaA1 ILE 184 HG12 -0.39 0.07 0.08 -0.04 1.49 1.21 2wwaA1 ILE 184 HG13 -0.83 -0.04 0.06 -0.04 1.21 0.36 2wwaA1 ILE 184 HG23 -0.06 0.02 0.05 -0.04 0.93 0.91 2wwaA1 ILE 184 HD13 0.00 -0.00 0.04 -0.04 0.88 0.88 2wwaA1 ASN 185 H -0.05 0.29 -0.39 -0.55 8.53 7.83 2wwaA1 ASN 185 HA -0.03 0.06 0.55 -0.75 4.76 4.59 2wwaA1 ASN 185 HB2 0.00 0.15 0.14 -0.04 2.88 3.13 2wwaA1 ASN 185 HB3 -0.00 0.10 0.05 -0.04 2.79 2.90 2wwaA1 ASN 185 HD21 0.04 -0.02 0.08 -0.04 7.03 7.09 2wwaA1 ASN 185 HD22 0.01 -0.00 -0.12 -0.04 7.74 7.59 2wwaA1 THR 186 H -0.05 0.37 -0.30 -0.55 8.28 7.75 2wwaA1 THR 186 HA -0.01 0.07 0.72 -0.75 4.39 4.43 2wwaA1 THR 186 HB -0.00 -0.02 0.21 -0.04 4.32 4.47 2wwaA1 THR 186 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 2wwaA1 VAL 187 H -0.12 0.23 -0.32 -0.55 8.24 7.49 2wwaA1 VAL 187 HA -0.00 0.10 0.72 -0.75 4.13 4.19 2wwaA1 VAL 187 HB 0.07 -0.01 0.15 -0.04 2.12 2.30 2wwaA1 VAL 187 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 2wwaA1 VAL 187 HG23 -0.35 0.06 -0.03 -0.04 0.95 0.58 2wwaA1 VAL 188 H -0.08 0.22 -0.27 -0.55 8.24 7.56 2wwaA1 VAL 188 HA 0.11 0.19 0.66 -0.75 4.13 4.33 2wwaA1 VAL 188 HB -0.03 0.15 0.21 -0.04 2.12 2.41 2wwaA1 VAL 188 HG13 0.02 0.06 -0.01 -0.04 0.97 0.99 2wwaA1 VAL 188 HG23 0.08 -0.02 -0.01 -0.04 0.95 0.97 2wwaA1 ILE 189 H 0.00 0.25 -0.16 -0.55 8.25 7.80 2wwaA1 ILE 189 HA 0.02 0.06 0.37 -0.75 4.18 3.87 2wwaA1 ILE 189 HB 0.01 -0.02 -0.00 -0.04 1.89 1.83 2wwaA1 ILE 189 HG12 0.00 0.04 -0.10 -0.04 1.49 1.40 2wwaA1 ILE 189 HG13 0.01 0.02 -0.32 -0.04 1.21 0.88 2wwaA1 ILE 189 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 2wwaA1 ILE 189 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 2wwaA1 ALA 190 H 0.02 0.06 -0.60 -0.55 8.40 7.33 2wwaA1 ALA 190 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2wwaA1 ALA 190 HB3 0.02 0.07 0.08 -0.04 1.41 1.54 2wwaA1 THR 191 H 0.09 0.39 -0.30 -0.55 8.28 7.91 2wwaA1 THR 191 HA 0.03 0.05 0.45 -0.75 4.39 4.17 2wwaA1 THR 191 HB 0.11 0.10 0.13 -0.04 4.32 4.62 2wwaA1 THR 191 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 2wwaA1 ASN 192 H 0.04 0.37 -0.22 -0.55 8.53 8.17 2wwaA1 ASN 192 HA 0.02 0.08 0.22 -0.75 4.76 4.33 2wwaA1 ASN 192 HB2 0.02 -0.07 0.13 -0.04 2.88 2.92 2wwaA1 ASN 192 HB3 0.00 0.08 0.09 -0.04 2.79 2.93 2wwaA1 ASN 192 HD21 0.02 -0.00 -0.11 -0.04 7.03 6.90 2wwaA1 ASN 192 HD22 0.02 -0.04 -0.13 -0.04 7.74 7.54 2wwaA1 LEU 193 H 0.01 0.56 -0.05 -0.55 8.37 8.35 2wwaA1 LEU 193 HA -0.00 0.06 0.37 -0.75 4.35 4.01 2wwaA1 LEU 193 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 2wwaA1 LEU 193 HB3 0.01 0.10 0.14 -0.04 1.64 1.84 2wwaA1 LEU 193 HG 0.01 -0.05 -0.19 -0.04 1.64 1.38 2wwaA1 LEU 193 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2wwaA1 LEU 193 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2wwaA1 VAL 194 H 0.02 0.38 -0.15 -0.55 8.24 7.94 2wwaA1 VAL 194 HA 0.06 -0.04 0.58 -0.75 4.13 3.97 2wwaA1 VAL 194 HB 0.00 0.13 0.11 -0.04 2.12 2.32 2wwaA1 VAL 194 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2wwaA1 VAL 194 HG23 0.03 -0.02 0.05 -0.04 0.95 0.96 2wwaA1 ALA 195 H 0.02 0.30 -0.28 -0.55 8.40 7.89 2wwaA1 ALA 195 HA 0.04 0.05 0.63 -0.75 4.34 4.30 2wwaA1 ALA 195 HB3 0.01 0.07 0.11 -0.04 1.41 1.56 2wwaA1 ASP 196 H -0.01 0.39 -0.23 -0.55 8.40 8.01 2wwaA1 ASP 196 HA -0.05 0.05 0.38 -0.75 4.63 4.25 2wwaA1 ASP 196 HB2 -0.06 0.19 0.18 -0.04 2.71 2.98 2wwaA1 ASP 196 HB3 -0.03 0.10 0.16 -0.04 2.70 2.89 2wwaA1 THR 197 H 0.03 0.23 -0.09 -0.55 8.28 7.91 2wwaA1 THR 197 HA -0.00 -0.08 0.58 -0.75 4.39 4.14 2wwaA1 THR 197 HB 0.01 0.10 0.03 -0.04 4.32 4.42 2wwaA1 THR 197 HG23 0.06 0.03 -0.03 -0.04 1.22 1.24 2wwaA1 PHE 198 H 0.16 0.22 0.10 -0.55 8.34 8.26 2wwaA1 PHE 198 HA -0.02 -0.01 0.63 -0.75 4.62 4.46 2wwaA1 PHE 198 HB2 -0.01 -0.09 0.13 -0.04 3.15 3.13 2wwaA1 PHE 198 HB3 -0.01 0.12 0.25 -0.04 3.06 3.37 2wwaA1 PHE 198 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.21 2wwaA1 PHE 198 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.31 2wwaA1 PHE 198 HZ -0.00 -0.03 0.01 -0.04 7.32 7.25 2wwaA1 GLY 199 H 0.17 0.42 0.15 -0.55 8.43 8.63 2wwaA1 GLY 199 HA2 0.06 0.04 0.33 -0.51 4.01 3.92 2wwaA1 GLY 199 HA3 -0.01 0.08 0.15 -0.51 4.01 3.72 2wwaA1 VAL 200 H -0.02 0.43 0.20 -0.55 8.24 8.30 2wwaA1 VAL 200 HA -0.10 0.04 0.43 -0.75 4.13 3.74 2wwaA1 VAL 200 HB 0.00 0.07 0.09 -0.04 2.12 2.25 2wwaA1 VAL 200 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 2wwaA1 VAL 200 HG23 -0.02 0.04 0.08 -0.04 0.95 1.01 2wwaA1 SER 201 H -0.05 0.06 0.20 -0.55 8.46 8.13 2wwaA1 SER 201 HA -0.02 0.28 0.97 -0.75 4.49 4.96 2wwaA1 SER 201 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 2wwaA1 SER 201 HB3 -0.04 0.01 0.12 -0.04 3.93 3.99 2wwaA1 GLN 202 H -0.01 0.56 0.38 -0.55 8.47 8.85 2wwaA1 GLN 202 HA -0.00 0.11 0.76 -0.75 4.36 4.48 2wwaA1 GLN 202 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.12 2wwaA1 GLN 202 HB3 -0.00 0.04 -0.07 -0.04 2.02 1.95 2wwaA1 GLN 202 HG2 -0.00 0.13 -0.00 -0.04 2.40 2.49 2wwaA1 GLN 202 HG3 0.00 -0.06 -0.20 -0.04 2.39 2.08 2wwaA1 GLN 202 HE21 -0.00 -0.00 -0.08 -0.04 6.97 6.84 2wwaA1 GLN 202 HE22 0.00 0.01 -0.22 -0.04 7.69 7.44 2wwaA1 ILE 203 H 0.00 0.20 0.13 -0.55 8.25 8.03 2wwaA1 ILE 203 HA 0.00 0.19 0.95 -0.75 4.18 4.57 2wwaA1 ILE 203 HB 0.00 0.00 0.01 -0.04 1.89 1.87 2wwaA1 ILE 203 HG12 0.01 -0.02 0.10 -0.04 1.49 1.53 2wwaA1 ILE 203 HG13 0.00 0.01 0.19 -0.04 1.21 1.37 2wwaA1 ILE 203 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 2wwaA1 ILE 203 HD13 0.01 -0.00 0.02 -0.04 0.88 0.86 2wwaA1 LYS 204 H 0.01 0.51 0.24 -0.55 8.42 8.61 2wwaA1 LYS 204 HA 0.00 0.05 0.30 -0.75 4.32 3.93 2wwaA1 LYS 204 HB2 0.00 0.08 0.01 -0.04 1.87 1.92 2wwaA1 LYS 204 HB3 0.00 0.00 -0.05 -0.04 1.79 1.71 2wwaA1 LYS 204 HG2 0.00 0.09 0.18 -0.04 1.46 1.70 2wwaA1 LYS 204 HG3 0.00 -0.03 0.17 -0.04 1.46 1.56 2wwaA1 LYS 204 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 2wwaA1 LYS 204 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2wwaA1 LYS 204 HE2 0.00 0.08 0.01 -0.04 2.99 3.05 2wwaA1 LYS 204 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2wwaA1 VAL 205 H 0.01 0.22 0.20 -0.55 8.24 8.12 2wwaA1 VAL 205 HA 0.01 0.21 0.89 -0.75 4.13 4.49 2wwaA1 VAL 205 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 2wwaA1 VAL 205 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2wwaA1 VAL 205 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 2wwaA1 GLY 206 H 0.02 0.25 0.06 -0.55 8.43 8.21 2wwaA1 GLY 206 HA2 0.01 -0.02 0.45 -0.51 4.01 3.94 2wwaA1 GLY 206 HA3 0.02 0.15 0.35 -0.51 4.01 4.01 2wwaA1 GLU 207 H 0.02 0.12 0.15 -0.55 8.60 8.34 2wwaA1 GLU 207 HA 0.03 0.05 0.51 -0.75 4.29 4.12 2wwaA1 GLU 207 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 2wwaA1 GLU 207 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 2wwaA1 GLU 207 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 2wwaA1 GLU 207 HG3 0.01 -0.05 0.09 -0.04 2.34 2.36 2wwaA1 ASP 208 H 0.02 -0.00 -0.05 -0.55 8.40 7.82 2wwaA1 ASP 208 HA 0.04 0.08 0.54 -0.75 4.63 4.53 2wwaA1 ASP 208 HB2 0.02 0.07 -0.02 -0.04 2.71 2.73 2wwaA1 ASP 208 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 2wwaA1 ASP 209 H 0.07 0.07 0.15 -0.55 8.40 8.14 2wwaA1 ASP 209 HA 0.10 0.05 0.52 -0.75 4.63 4.54 2wwaA1 ASP 209 HB2 0.16 -0.02 0.16 -0.04 2.71 2.97 2wwaA1 ASP 209 HB3 0.11 -0.03 0.17 -0.04 2.70 2.92 2wwaA1 GLN 210 H 0.07 0.23 0.28 -0.55 8.47 8.50 2wwaA1 GLN 210 HA 0.02 0.23 0.72 -0.75 4.36 4.59 2wwaA1 GLN 210 HB2 0.03 -0.04 -0.04 -0.04 2.15 2.06 2wwaA1 GLN 210 HB3 0.02 -0.11 0.07 -0.04 2.02 1.95 2wwaA1 GLN 210 HG2 0.03 0.16 -0.50 -0.04 2.40 2.05 2wwaA1 GLN 210 HG3 0.02 -0.02 -0.14 -0.04 2.39 2.20 2wwaA1 GLN 210 HE21 -0.00 0.15 -0.06 -0.04 6.97 7.02 2wwaA1 GLN 210 HE22 0.01 -0.17 -0.29 -0.04 7.69 7.20 2wwaA1 THR 211 H 0.01 0.21 0.06 -0.55 8.28 8.01 2wwaA1 THR 211 HA -0.00 0.18 0.49 -0.75 4.39 4.30 2wwaA1 THR 211 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 2wwaA1 THR 211 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 2wwaA1 GLU 212 H 0.02 0.08 -0.42 -0.55 8.60 7.73 2wwaA1 GLU 212 HA 0.00 0.04 0.21 -0.75 4.29 3.79 2wwaA1 GLU 212 HB2 0.02 -0.02 0.03 -0.04 2.09 2.09 2wwaA1 GLU 212 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 2wwaA1 GLU 212 HG2 0.02 -0.07 -0.12 -0.04 2.34 2.13 2wwaA1 GLU 212 HG3 0.01 0.11 -0.26 -0.04 2.34 2.17 2wwaA1 ALA 213 H 0.02 0.13 -0.13 -0.55 8.40 7.87 2wwaA1 ALA 213 HA -0.00 0.15 0.88 -0.75 4.34 4.61 2wwaA1 ALA 213 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 2wwaA1 GLN 214 H -0.02 0.49 0.11 -0.55 8.47 8.50 2wwaA1 GLN 214 HA -0.03 -0.00 0.51 -0.75 4.36 4.08 2wwaA1 GLN 214 HB2 -0.03 0.02 -0.22 -0.04 2.15 1.88 2wwaA1 GLN 214 HB3 -0.02 0.11 -0.05 -0.04 2.02 2.02 2wwaA1 GLN 214 HG2 -0.03 0.14 0.07 -0.04 2.40 2.53 2wwaA1 GLN 214 HG3 -0.07 -0.08 0.16 -0.04 2.39 2.37 2wwaA1 GLN 214 HE21 -0.06 -0.03 -0.07 -0.04 6.97 6.77 2wwaA1 GLN 214 HE22 -0.13 -0.04 -0.00 -0.04 7.69 7.48 2wwaA1 GLY 215 H -0.04 0.31 0.11 -0.55 8.43 8.27 2wwaA1 GLY 215 HA2 -0.05 -0.03 -0.51 -0.51 4.01 2.91 2wwaA1 GLY 215 HA3 -0.09 0.18 0.59 -0.51 4.01 4.17 2wwaA1 ALA 216 H -0.03 0.33 0.30 -0.55 8.40 8.45 2wwaA1 ALA 216 HA -0.03 0.05 0.29 -0.75 4.34 3.90 2wwaA1 ALA 216 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 2wwaA1 LEU 217 H -0.03 0.60 0.10 -0.55 8.37 8.49 2wwaA1 LEU 217 HA -0.02 0.01 0.38 -0.75 4.35 3.97 2wwaA1 LEU 217 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 2wwaA1 LEU 217 HB3 -0.00 0.09 0.03 -0.04 1.64 1.72 2wwaA1 LEU 217 HG 0.01 -0.03 -0.09 -0.04 1.64 1.50 2wwaA1 LEU 217 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2wwaA1 LEU 217 HD23 0.12 0.00 -0.07 -0.04 0.89 0.90 2wwaA1 ILE 218 H -0.15 0.35 -0.13 -0.55 8.25 7.78 2wwaA1 ILE 218 HA -0.17 0.01 0.45 -0.75 4.18 3.71 2wwaA1 ILE 218 HB -0.24 0.17 0.09 -0.04 1.89 1.87 2wwaA1 ILE 218 HG12 -0.42 -0.10 0.03 -0.04 1.49 0.97 2wwaA1 ILE 218 HG13 -0.47 0.04 0.15 -0.04 1.21 0.90 2wwaA1 ILE 218 HG23 -0.28 -0.02 -0.06 -0.04 0.93 0.53 2wwaA1 ILE 218 HD13 -1.03 0.01 0.04 -0.04 0.88 -0.14 2wwaA1 ASN 219 H -0.09 0.36 -0.21 -0.55 8.53 8.05 2wwaA1 ASN 219 HA -0.06 0.02 0.26 -0.75 4.76 4.22 2wwaA1 ASN 219 HB2 -0.05 0.18 0.03 -0.04 2.88 3.00 2wwaA1 ASN 219 HB3 -0.02 0.03 0.04 -0.04 2.79 2.80 2wwaA1 ASN 219 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.88 2wwaA1 ASN 219 HD22 -0.00 -0.02 -0.16 -0.04 7.74 7.51 2wwaA1 LEU 220 H -0.04 0.47 -0.18 -0.55 8.37 8.07 2wwaA1 LEU 220 HA 0.00 0.09 0.42 -0.75 4.35 4.11 2wwaA1 LEU 220 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.58 2wwaA1 LEU 220 HB3 -0.02 0.04 0.16 -0.04 1.64 1.78 2wwaA1 LEU 220 HG -0.01 -0.02 -0.29 -0.04 1.64 1.28 2wwaA1 LEU 220 HD13 0.00 -0.04 0.08 -0.04 0.93 0.94 2wwaA1 LEU 220 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2wwaA1 ILE 221 H -0.04 0.48 -0.01 -0.55 8.25 8.13 2wwaA1 ILE 221 HA -0.02 0.05 0.23 -0.75 4.18 3.69 2wwaA1 ILE 221 HB -0.03 0.13 0.14 -0.04 1.89 2.08 2wwaA1 ILE 221 HG12 -0.01 -0.03 -0.00 -0.04 1.49 1.40 2wwaA1 ILE 221 HG13 -0.02 0.04 0.13 -0.04 1.21 1.33 2wwaA1 ILE 221 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2wwaA1 ILE 221 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 2wwaA1 GLN 222 H -0.07 0.43 -0.14 -0.55 8.47 8.15 2wwaA1 GLN 222 HA -0.04 0.04 0.38 -0.75 4.36 3.97 2wwaA1 GLN 222 HB2 -0.18 -0.04 0.08 -0.04 2.15 1.96 2wwaA1 GLN 222 HB3 -0.15 0.17 -0.01 -0.04 2.02 1.99 2wwaA1 GLN 222 HG2 -0.47 -0.06 -0.07 -0.04 2.40 1.75 2wwaA1 GLN 222 HG3 -0.05 -0.01 -0.23 -0.04 2.39 2.06 2wwaA1 GLN 222 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 2wwaA1 GLN 222 HE22 0.04 -0.03 -0.20 -0.04 7.69 7.46 2wwaA1 GLY 223 H -0.03 0.21 -0.47 -0.55 8.43 7.59 2wwaA1 GLY 223 HA2 -0.00 0.12 0.48 -0.51 4.01 4.10 2wwaA1 GLY 223 HA3 -0.00 0.12 0.21 -0.51 4.01 3.83 2wwaA1 LEU 224 H -0.01 0.22 -0.18 -0.55 8.37 7.86 2wwaA1 LEU 224 HA 0.01 -0.02 0.40 -0.75 4.35 3.98 2wwaA1 LEU 224 HB2 -0.00 0.02 0.14 -0.04 1.64 1.76 2wwaA1 LEU 224 HB3 -0.01 0.11 0.19 -0.04 1.64 1.88 2wwaA1 LEU 224 HG -0.00 -0.06 -0.01 -0.04 1.64 1.52 2wwaA1 LEU 224 HD13 -0.00 -0.00 -0.22 -0.04 0.93 0.67 2wwaA1 LEU 224 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2wwaA1 ARG 225 H -0.01 0.20 -0.28 -0.55 8.46 7.83 2wwaA1 ARG 225 HA 0.00 -0.00 0.27 -0.75 4.34 3.85 2wwaA1 ARG 225 HB2 -0.00 0.07 0.10 -0.04 1.90 2.02 2wwaA1 ARG 225 HB3 -0.00 -0.04 0.12 -0.04 1.80 1.84 2wwaA1 ARG 225 HG2 0.01 -0.00 -0.20 -0.04 1.67 1.44 2wwaA1 ARG 225 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 2wwaA1 ARG 225 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.12 2wwaA1 ARG 225 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.13 2wwaA1 SER 226 H 0.01 0.38 -0.19 -0.55 8.46 8.11 2wwaA1 SER 226 HA 0.01 0.09 0.66 -0.75 4.49 4.50 2wwaA1 SER 226 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 2wwaA1 SER 226 HB3 0.01 -0.08 0.22 -0.04 3.93 4.04 2wwaA1 LYS 227 H 0.02 0.24 0.26 -0.55 8.42 8.39 2wwaA1 LYS 227 HA 0.01 0.19 0.74 -0.75 4.32 4.51 2wwaA1 LYS 227 HB2 0.02 0.00 0.00 -0.04 1.87 1.85 2wwaA1 LYS 227 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 2wwaA1 LYS 227 HG2 -0.10 0.16 0.20 -0.04 1.46 1.68 2wwaA1 LYS 227 HG3 0.02 0.02 0.32 -0.04 1.46 1.78 2wwaA1 LYS 227 HD2 0.18 -0.09 0.07 -0.04 1.69 1.80 2wwaA1 LYS 227 HD3 0.07 -0.05 0.04 -0.04 1.68 1.69 2wwaA1 LYS 227 HE2 -0.48 0.15 -0.05 -0.04 2.99 2.57 2wwaA1 LYS 227 HE3 0.07 -0.10 -0.00 -0.04 2.99 2.92 2wwaA1 HIS 228 H -0.00 0.36 0.15 -0.55 8.41 8.37 2wwaA1 HIS 228 HA -0.08 0.15 0.83 -0.75 4.63 4.77 2wwaA1 HIS 228 HB2 -0.07 0.05 -0.05 -0.04 3.26 3.15 2wwaA1 HIS 228 HB3 -0.10 -0.11 0.15 -0.04 3.20 3.09 2wwaA1 HIS 228 HD2 -0.07 -0.04 0.09 -0.04 6.97 6.92 2wwaA1 HIS 228 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 2wwaA1 LYS 229 H -0.41 0.08 0.16 -0.55 8.42 7.69 2wwaA1 LYS 229 HA -0.27 0.10 0.59 -0.75 4.32 3.99 2wwaA1 LYS 229 HB2 -0.23 0.00 0.14 -0.04 1.87 1.74 2wwaA1 LYS 229 HB3 -0.09 -0.06 0.13 -0.04 1.79 1.74 2wwaA1 LYS 229 HG2 -0.06 -0.00 -0.01 -0.04 1.46 1.34 2wwaA1 LYS 229 HG3 -0.11 0.02 -0.08 -0.04 1.46 1.25 2wwaA1 LYS 229 HD2 -0.10 -0.01 0.03 -0.04 1.69 1.57 2wwaA1 LYS 229 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 2wwaA1 LYS 229 HE2 -0.12 0.01 0.07 -0.04 2.99 2.91 2wwaA1 LYS 229 HE3 -0.16 0.02 0.07 -0.04 2.99 2.88 2wwaA1 THR 230 H -0.01 -0.01 0.00 -0.55 8.28 7.72 2wwaA1 THR 230 HA -0.06 0.07 0.51 -0.75 4.39 4.15 2wwaA1 THR 230 HB 0.00 -0.02 -0.06 -0.04 4.32 4.19 2wwaA1 THR 230 HG23 0.03 0.04 -0.10 -0.04 1.22 1.15 2wwaA1 PHE 231 H 0.19 0.13 0.11 -0.55 8.34 8.21 2wwaA1 PHE 231 HA 0.01 0.14 0.61 -0.75 4.62 4.63 2wwaA1 PHE 231 HB2 -0.00 -0.04 0.19 -0.04 3.15 3.25 2wwaA1 PHE 231 HB3 -0.00 0.02 0.03 -0.04 3.06 3.07 2wwaA1 PHE 231 HD2 0.00 -0.03 0.05 -0.04 7.28 7.26 2wwaA1 PHE 231 HE2 -0.00 -0.03 0.02 -0.04 7.38 7.32 2wwaA1 PHE 231 HZ -0.01 -0.04 0.02 -0.04 7.32 7.25 2wwaA1 ILE 232 H 0.05 0.33 0.29 -0.55 8.25 8.37 2wwaA1 ILE 232 HA 0.05 0.13 0.77 -0.75 4.18 4.39 2wwaA1 ILE 232 HB 0.01 0.05 0.06 -0.04 1.89 1.97 2wwaA1 ILE 232 HG12 0.00 -0.02 -0.19 -0.04 1.49 1.23 2wwaA1 ILE 232 HG13 0.01 0.16 -0.18 -0.04 1.21 1.15 2wwaA1 ILE 232 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 2wwaA1 ILE 232 HD13 -0.04 -0.02 -0.27 -0.04 0.88 0.51 2wwaA1 GLY 233 H 0.02 0.36 0.27 -0.55 8.43 8.54 2wwaA1 GLY 233 HA2 0.02 0.33 0.51 -0.51 4.01 4.36 2wwaA1 GLY 233 HA3 0.03 -0.02 0.47 -0.51 4.01 3.98 2wwaA1 GLY 234 H 0.02 0.15 0.14 -0.55 8.43 8.20 2wwaA1 GLY 234 HA2 0.03 -0.04 0.38 -0.51 4.01 3.87 2wwaA1 GLY 234 HA3 0.03 0.07 0.57 -0.51 4.01 4.18 2wwaA1 ILE 235 H 0.04 0.16 0.16 -0.55 8.25 8.05 2wwaA1 ILE 235 HA 0.02 0.21 0.69 -0.75 4.18 4.35 2wwaA1 ILE 235 HB 0.01 -0.06 0.07 -0.04 1.89 1.87 2wwaA1 ILE 235 HG12 0.01 0.12 -0.10 -0.04 1.49 1.49 2wwaA1 ILE 235 HG13 0.02 -0.10 -0.09 -0.04 1.21 0.99 2wwaA1 ILE 235 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 2wwaA1 ILE 235 HD13 0.00 0.00 0.00 -0.04 0.88 0.84 2wwaA1 ILE 236 H 0.04 0.33 0.13 -0.55 8.25 8.20 2wwaA1 ILE 236 HA 0.11 0.06 0.81 -0.75 4.18 4.41 2wwaA1 ILE 236 HB 0.19 0.02 -0.05 -0.04 1.89 2.01 2wwaA1 ILE 236 HG12 0.18 0.07 -0.16 -0.04 1.49 1.54 2wwaA1 ILE 236 HG13 0.44 -0.10 -0.05 -0.04 1.21 1.46 2wwaA1 ILE 236 HG23 0.08 0.03 0.06 -0.04 0.93 1.06 2wwaA1 ILE 236 HD13 0.41 0.01 -0.14 -0.04 0.88 1.12 2wwaA1 SER 237 H -0.17 0.10 0.06 -0.55 8.46 7.92 2wwaA1 SER 237 HA -0.05 0.17 0.82 -0.75 4.49 4.68 2wwaA1 SER 237 HB2 -0.09 0.01 0.01 -0.04 3.95 3.84 2wwaA1 SER 237 HB3 -0.06 0.03 -0.04 -0.04 3.93 3.82 2wwaA1 ALA 238 H -0.40 0.26 0.22 -0.55 8.40 7.93 2wwaA1 ALA 238 HA -0.09 0.13 0.91 -0.75 4.34 4.53 2wwaA1 ALA 238 HB3 -0.11 0.02 -0.04 -0.04 1.41 1.25 2wwaA1 PHE 239 H 0.03 0.44 0.28 -0.55 8.34 8.53 2wwaA1 PHE 239 HA -0.03 0.12 0.63 -0.75 4.62 4.59 2wwaA1 PHE 239 HB2 -0.13 0.12 -0.09 -0.04 3.15 3.01 2wwaA1 PHE 239 HB3 -0.18 -0.31 0.14 -0.04 3.06 2.66 2wwaA1 PHE 239 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.24 2wwaA1 PHE 239 HE2 0.10 0.01 0.04 -0.04 7.38 7.49 2wwaA1 PHE 239 HZ 0.08 0.02 0.05 -0.04 7.32 7.43 2wwaA1 ASN 240 H 0.13 0.12 0.18 -0.55 8.53 8.42 2wwaA1 ASN 240 HA 0.04 0.22 0.85 -0.75 4.76 5.12 2wwaA1 ASN 240 HB2 0.01 -0.02 0.06 -0.04 2.88 2.88 2wwaA1 ASN 240 HB3 -0.01 0.04 0.16 -0.04 2.79 2.93 2wwaA1 ASN 240 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 2wwaA1 ASN 240 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 2wwaA1 ARG 241 H -0.06 -0.12 0.02 -0.55 8.46 7.76 2wwaA1 ARG 241 HA -0.17 0.03 0.42 -0.75 4.34 3.86 2wwaA1 ARG 241 HB2 -0.92 0.17 -0.02 -0.04 1.90 1.08 2wwaA1 ARG 241 HB3 -0.88 -0.12 0.09 -0.04 1.80 0.86 2wwaA1 ARG 241 HG2 -0.39 -0.13 0.11 -0.04 1.67 1.22 2wwaA1 ARG 241 HG3 -1.05 0.06 0.04 -0.04 1.67 0.68 2wwaA1 ARG 241 HD2 -0.22 0.03 0.04 -0.04 3.22 3.04 2wwaA1 ARG 241 HD3 -0.20 -0.01 0.08 -0.04 3.22 3.05 2wwaA1 ASP 242 H -0.12 0.05 0.14 -0.55 8.40 7.93 2wwaA1 ASP 242 HA 0.04 0.12 0.42 -0.75 4.63 4.46 2wwaA1 ASP 242 HB2 0.07 0.05 0.05 -0.04 2.71 2.84 2wwaA1 ASP 242 HB3 0.02 0.01 0.12 -0.04 2.70 2.82 2wwaA1 TYR 243 H -0.05 -0.03 -0.10 -0.55 8.29 7.56 2wwaA1 TYR 243 HA 0.05 0.08 0.56 -0.75 4.56 4.49 2wwaA1 TYR 243 HB2 0.02 0.09 -0.02 -0.04 3.06 3.11 2wwaA1 TYR 243 HB3 0.01 -0.01 0.05 -0.04 2.98 2.99 2wwaA1 TYR 243 HD2 0.00 0.07 -0.11 -0.04 7.15 7.07 2wwaA1 TYR 243 HE2 -0.15 0.00 -0.03 -0.04 6.85 6.63 2wwaA1 LEU 244 H 0.14 0.09 0.12 -0.55 8.37 8.18 2wwaA1 LEU 244 HA 0.06 0.18 0.27 -0.75 4.35 4.11 2wwaA1 LEU 244 HB2 0.04 -0.02 0.04 -0.04 1.64 1.66 2wwaA1 LEU 244 HB3 -0.02 -0.13 0.08 -0.04 1.64 1.53 2wwaA1 LEU 244 HG 0.05 0.02 0.13 -0.04 1.64 1.80 2wwaA1 LEU 244 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 2wwaA1 LEU 244 HD23 -0.28 0.03 0.01 -0.04 0.89 0.61 2wwaA1 PRO 245 HA 0.19 0.13 0.34 -0.51 4.44 4.58 2wwaA1 PRO 245 HB2 0.03 -0.29 0.06 -0.04 2.28 2.04 2wwaA1 PRO 245 HB3 0.03 0.17 -0.05 -0.04 2.02 2.13 2wwaA1 PRO 245 HG2 0.05 0.07 0.17 -0.04 2.03 2.28 2wwaA1 PRO 245 HG3 0.10 -0.05 0.12 -0.04 2.03 2.17 2wwaA1 PRO 245 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 2wwaA1 PRO 245 HD3 0.08 0.35 0.13 -0.04 3.65 4.17 2wwaA1 ASN 246 H 0.03 0.11 -0.23 -0.55 8.53 7.89 2wwaA1 ASN 246 HA 0.01 0.01 0.26 -0.75 4.76 4.28 2wwaA1 ASN 246 HB2 0.03 0.22 0.19 -0.04 2.88 3.28 2wwaA1 ASN 246 HB3 0.00 0.06 0.09 -0.04 2.79 2.90 2wwaA1 ASN 246 HD21 0.07 -0.00 -0.19 -0.04 7.03 6.87 2wwaA1 ASN 246 HD22 0.07 0.11 -0.24 -0.04 7.74 7.65 2wwaA1 LEU 247 H 0.02 0.53 -0.65 -0.55 8.37 7.73 2wwaA1 LEU 247 HA -0.00 0.06 0.48 -0.75 4.35 4.13 2wwaA1 LEU 247 HB2 -0.00 0.19 0.20 -0.04 1.64 1.98 2wwaA1 LEU 247 HB3 -0.01 0.19 0.12 -0.04 1.64 1.90 2wwaA1 LEU 247 HG -0.01 -0.08 -0.11 -0.04 1.64 1.40 2wwaA1 LEU 247 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2wwaA1 LEU 247 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2wwaA1 THR 248 H 0.01 0.06 -0.21 -0.55 8.28 7.59 2wwaA1 THR 248 HA 0.01 0.11 0.31 -0.75 4.39 4.06 2wwaA1 THR 248 HB 0.02 0.02 0.11 -0.04 4.32 4.43 2wwaA1 THR 248 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.17 2wwaA1 THR 249 H -0.01 0.10 -0.31 -0.55 8.28 7.52 2wwaA1 THR 249 HA -0.00 0.14 0.34 -0.75 4.39 4.12 2wwaA1 THR 249 HB -0.03 0.07 0.04 -0.04 4.32 4.37 2wwaA1 THR 249 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.11 2wwaA1 THR 250 H -0.00 0.25 -0.38 -0.55 8.28 7.60 2wwaA1 THR 250 HA 0.00 0.06 0.52 -0.75 4.39 4.22 2wwaA1 THR 250 HB -0.00 0.11 0.12 -0.04 4.32 4.51 2wwaA1 THR 250 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.12 2wwaA1 ILE 251 H 0.00 0.49 -0.09 -0.55 8.25 8.10 2wwaA1 ILE 251 HA 0.00 0.04 0.47 -0.75 4.18 3.94 2wwaA1 ILE 251 HB 0.00 0.15 0.12 -0.04 1.89 2.12 2wwaA1 ILE 251 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.42 2wwaA1 ILE 251 HG13 -0.00 0.11 0.08 -0.04 1.21 1.35 2wwaA1 ILE 251 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.79 2wwaA1 ILE 251 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2wwaA1 ILE 252 H 0.01 0.30 -0.35 -0.55 8.25 7.65 2wwaA1 ILE 252 HA 0.01 0.02 0.21 -0.75 4.18 3.67 2wwaA1 ILE 252 HB 0.03 0.08 -0.11 -0.04 1.89 1.85 2wwaA1 ILE 252 HG12 0.01 -0.02 0.03 -0.04 1.49 1.47 2wwaA1 ILE 252 HG13 0.02 -0.04 -0.27 -0.04 1.21 0.88 2wwaA1 ILE 252 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 2wwaA1 ILE 252 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 2wwaA1 VAL 253 H 0.01 0.23 -0.47 -0.55 8.24 7.46 2wwaA1 VAL 253 HA 0.01 0.19 0.83 -0.75 4.13 4.40 2wwaA1 VAL 253 HB 0.00 -0.05 0.03 -0.04 2.12 2.07 2wwaA1 VAL 253 HG13 0.00 0.04 -0.04 -0.04 0.97 0.93 2wwaA1 VAL 253 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 2wwaA1 LEU 254 H 0.00 0.25 -0.12 -0.55 8.37 7.96 2wwaA1 LEU 254 HA -0.00 0.06 0.48 -0.75 4.35 4.14 2wwaA1 LEU 254 HB2 -0.00 0.04 0.11 -0.04 1.64 1.75 2wwaA1 LEU 254 HB3 -0.00 0.19 0.19 -0.04 1.64 1.97 2wwaA1 LEU 254 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 2wwaA1 LEU 254 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 2wwaA1 LEU 254 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2wwaA1 ALA 255 H 0.00 0.42 0.07 -0.55 8.40 8.35 2wwaA1 ALA 255 HA -0.00 0.04 0.28 -0.75 4.34 3.91 2wwaA1 ALA 255 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2wwaA1 ILE 256 H 0.01 0.19 -0.34 -0.55 8.25 7.56 2wwaA1 ILE 256 HA 0.01 0.09 0.45 -0.75 4.18 3.98 2wwaA1 ILE 256 HB 0.01 0.04 -0.06 -0.04 1.89 1.83 2wwaA1 ILE 256 HG12 0.03 0.02 0.08 -0.04 1.49 1.58 2wwaA1 ILE 256 HG13 0.02 -0.00 0.01 -0.04 1.21 1.20 2wwaA1 ILE 256 HG23 0.01 -0.02 0.00 -0.04 0.93 0.88 2wwaA1 ILE 256 HD13 0.03 0.03 0.01 -0.04 0.88 0.91 2wwaA1 ALA 257 H -0.00 0.25 -0.48 -0.55 8.40 7.62 2wwaA1 ALA 257 HA -0.02 -0.03 0.18 -0.75 4.34 3.72 2wwaA1 ALA 257 HB3 -0.02 0.07 0.09 -0.04 1.41 1.51 2wwaA1 ILE 258 H -0.01 0.46 -0.21 -0.55 8.25 7.94 2wwaA1 ILE 258 HA -0.04 0.04 0.41 -0.75 4.18 3.84 2wwaA1 ILE 258 HB -0.01 0.13 0.10 -0.04 1.89 2.07 2wwaA1 ILE 258 HG12 -0.03 -0.05 0.02 -0.04 1.49 1.39 2wwaA1 ILE 258 HG13 -0.02 0.13 0.08 -0.04 1.21 1.36 2wwaA1 ILE 258 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 2wwaA1 ILE 258 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 2wwaA1 ILE 259 H 0.01 0.37 -0.24 -0.55 8.25 7.84 2wwaA1 ILE 259 HA 0.09 0.11 0.34 -0.75 4.18 3.97 2wwaA1 ILE 259 HB 0.05 -0.03 0.10 -0.04 1.89 1.96 2wwaA1 ILE 259 HG12 0.02 0.01 0.03 -0.04 1.49 1.51 2wwaA1 ILE 259 HG13 0.01 0.13 0.19 -0.04 1.21 1.50 2wwaA1 ILE 259 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 2wwaA1 ILE 259 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 2wwaA1 VAL 260 H -0.01 0.37 -0.11 -0.55 8.24 7.95 2wwaA1 VAL 260 HA -0.01 0.13 0.79 -0.75 4.13 4.28 2wwaA1 VAL 260 HB -0.01 0.08 0.04 -0.04 2.12 2.19 2wwaA1 VAL 260 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 2wwaA1 VAL 260 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.90 2wwaA1 CYS 261 H -0.04 0.30 -0.17 -0.55 8.50 8.05 2wwaA1 CYS 261 HA -0.09 0.04 0.67 -0.75 4.58 4.45 2wwaA1 CYS 261 HB2 -0.13 0.11 0.09 -0.04 2.97 3.01 2wwaA1 CYS 261 HB3 -0.18 0.13 0.07 -0.04 2.97 2.95 2wwaA1 TYR 262 H 0.03 0.11 -0.34 -0.55 8.29 7.53 2wwaA1 TYR 262 HA -0.08 0.14 0.69 -0.75 4.56 4.55 2wwaA1 TYR 262 HB2 -0.08 0.11 0.08 -0.04 3.06 3.14 2wwaA1 TYR 262 HB3 -0.05 0.06 0.08 -0.04 2.98 3.03 2wwaA1 TYR 262 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.09 2wwaA1 TYR 262 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.78 2wwaA1 LEU 263 H -0.08 0.12 -0.36 -0.55 8.37 7.50 2wwaA1 LEU 263 HA -0.26 0.14 0.54 -0.75 4.35 4.01 2wwaA1 LEU 263 HB2 -0.05 0.15 0.17 -0.04 1.64 1.86 2wwaA1 LEU 263 HB3 -0.06 0.02 0.08 -0.04 1.64 1.64 2wwaA1 LEU 263 HG -0.07 -0.02 -0.02 -0.04 1.64 1.49 2wwaA1 LEU 263 HD13 -0.07 0.00 0.06 -0.04 0.93 0.88 2wwaA1 LEU 263 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.72 2wwaA1 GLN 264 H -0.08 0.16 -0.34 -0.55 8.47 7.66 2wwaA1 GLN 264 HA -0.04 -0.06 0.65 -0.75 4.36 4.16 2wwaA1 GLN 264 HB2 0.03 0.03 0.13 -0.04 2.15 2.30 2wwaA1 GLN 264 HB3 0.09 0.16 0.00 -0.04 2.02 2.24 2wwaA1 GLN 264 HG2 0.06 0.09 0.00 -0.04 2.40 2.51 2wwaA1 GLN 264 HG3 0.03 -0.35 0.20 -0.04 2.39 2.23 2wwaA1 GLN 264 HE21 0.14 -0.08 -0.12 -0.04 6.97 6.87 2wwaA1 GLN 264 HE22 0.34 0.10 -0.10 -0.04 7.69 8.00 2wwaA1 SER 265 H -0.19 0.03 -0.61 -0.55 8.46 7.14 2wwaA1 SER 265 HA 0.01 0.06 0.46 -0.75 4.49 4.26 2wwaA1 SER 265 HB2 0.06 0.05 0.11 -0.04 3.95 4.13 2wwaA1 SER 265 HB3 -0.20 0.09 0.10 -0.04 3.93 3.88 2wwaA1 VAL 266 H -0.39 0.18 -0.33 -0.55 8.24 7.15 2wwaA1 VAL 266 HA -0.14 0.04 0.72 -0.75 4.13 3.99 2wwaA1 VAL 266 HB -0.18 0.11 0.18 -0.04 2.12 2.18 2wwaA1 VAL 266 HG13 -0.06 -0.01 -0.03 -0.04 0.97 0.82 2wwaA1 VAL 266 HG23 -0.40 0.04 0.06 -0.04 0.95 0.61 2wwaA1 ARG 267 H -0.05 0.24 0.17 -0.55 8.46 8.27 2wwaA1 ARG 267 HA -0.05 0.17 0.83 -0.75 4.34 4.54 2wwaA1 ARG 267 HB2 -0.04 -0.03 -0.11 -0.04 1.90 1.68 2wwaA1 ARG 267 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.64 2wwaA1 ARG 267 HG2 -0.05 -0.00 -0.13 -0.04 1.67 1.45 2wwaA1 ARG 267 HG3 -0.05 0.00 -0.84 -0.04 1.67 0.74 2wwaA1 ARG 267 HD2 -0.02 0.00 -0.08 -0.04 3.22 3.08 2wwaA1 ARG 267 HD3 -0.05 -0.08 -0.12 -0.04 3.22 2.94 2wwaA1 VAL 268 H -0.05 0.31 0.18 -0.55 8.24 8.13 2wwaA1 VAL 268 HA -0.02 0.14 0.86 -0.75 4.13 4.35 2wwaA1 VAL 268 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 2wwaA1 VAL 268 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.93 2wwaA1 VAL 268 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 2wwaA1 GLU 269 H -0.01 0.16 0.12 -0.55 8.60 8.32 2wwaA1 GLU 269 HA -0.03 0.17 0.56 -0.75 4.29 4.24 2wwaA1 GLU 269 HB2 0.01 0.11 0.00 -0.04 2.09 2.17 2wwaA1 GLU 269 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 2wwaA1 GLU 269 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 2wwaA1 GLU 269 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2wwaA1 LEU 270 H 0.04 0.62 0.10 -0.55 8.37 8.58 2wwaA1 LEU 270 HA 0.04 0.09 0.80 -0.75 4.35 4.53 2wwaA1 LEU 270 HB2 0.22 0.06 0.12 -0.04 1.64 2.00 2wwaA1 LEU 270 HB3 0.09 -0.07 -0.01 -0.04 1.64 1.61 2wwaA1 LEU 270 HG 0.00 0.17 -0.14 -0.04 1.64 1.63 2wwaA1 LEU 270 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.91 2wwaA1 LEU 270 HD23 0.02 0.01 -0.24 -0.04 0.89 0.63 2wwaA1 PRO 271 HA 0.04 0.30 0.55 -0.51 4.44 4.83 2wwaA1 PRO 271 HB2 0.02 -0.06 -0.06 -0.04 2.28 2.14 2wwaA1 PRO 271 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 2wwaA1 PRO 271 HG2 0.02 -0.00 0.02 -0.04 2.03 2.03 2wwaA1 PRO 271 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 2wwaA1 PRO 271 HD2 0.02 0.05 0.18 -0.04 3.68 3.90 2wwaA1 PRO 271 HD3 0.02 0.25 -0.02 -0.04 3.65 3.86 2wwaA1 ILE 272 H 0.02 0.32 0.21 -0.55 8.25 8.25 2wwaA1 ILE 272 HA -0.01 0.14 0.52 -0.75 4.18 4.08 2wwaA1 ILE 272 HB -0.04 -0.06 0.14 -0.04 1.89 1.90 2wwaA1 ILE 272 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 2wwaA1 ILE 272 HG13 -0.02 -0.08 -0.23 -0.04 1.21 0.84 2wwaA1 ILE 272 HG23 -0.07 0.04 -0.17 -0.04 0.93 0.69 2wwaA1 ILE 272 HD13 -0.07 0.04 -0.06 -0.04 0.88 0.74 2wwaA1 ARG 273 H -0.01 0.18 0.00 -0.55 8.46 8.08 2wwaA1 ARG 273 HA 0.00 0.24 0.77 -0.75 4.34 4.60 2wwaA1 ARG 273 HB2 0.00 -0.04 -0.49 -0.04 1.90 1.33 2wwaA1 ARG 273 HB3 -0.00 0.00 0.06 -0.04 1.80 1.81 2wwaA1 ARG 273 HG2 0.00 -0.03 -0.07 -0.04 1.67 1.53 2wwaA1 ARG 273 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.55 2wwaA1 ARG 273 HD2 0.00 -0.11 -0.27 -0.04 3.22 2.81 2wwaA1 ARG 273 HD3 0.00 0.12 -0.15 -0.04 3.22 3.16 2wwaA1 SER 274 H -0.00 0.19 -0.01 -0.55 8.46 8.09 2wwaA1 SER 274 HA -0.01 0.03 0.06 -0.75 4.49 3.82 2wwaA1 SER 274 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.83 2wwaA1 SER 274 HB3 0.00 0.35 -0.17 -0.04 3.93 4.08 2wwaA1 THR 275 H -0.00 0.05 0.07 -0.55 8.28 7.84 2wwaA1 THR 275 HA -0.01 0.19 0.78 -0.75 4.39 4.60 2wwaA1 THR 275 HB -0.01 -0.04 -0.05 -0.04 4.32 4.17 2wwaA1 THR 275 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 2wwaA1 ARG 276 H -0.00 -0.10 -0.14 -0.55 8.46 7.66 2wwaA1 ARG 276 HA -0.00 0.05 0.37 -0.75 4.34 4.01 2wwaA1 ARG 276 HB2 -0.00 0.21 0.09 -0.04 1.90 2.16 2wwaA1 ARG 276 HB3 0.00 -0.02 -0.24 -0.04 1.80 1.50 2wwaA1 ARG 276 HG2 0.00 -0.09 -0.59 -0.04 1.67 0.95 2wwaA1 ARG 276 HG3 0.00 -0.05 -0.13 -0.04 1.67 1.45 2wwaA1 ARG 276 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 2wwaA1 ARG 276 HD3 0.00 0.22 -0.14 -0.04 3.22 3.25 2wwaA1 ALA 277 H 0.00 0.30 0.16 -0.55 8.40 8.32 2wwaA1 ALA 277 HA 0.00 -0.30 0.41 -0.75 4.34 3.70 2wwaA1 ALA 277 HB3 0.00 0.10 0.15 -0.04 1.41 1.63 2wwaA1 ARG 278 H 0.00 0.27 0.13 -0.55 8.46 8.31 2wwaA1 ARG 278 HA 0.00 0.17 0.50 -0.75 4.34 4.26 2wwaA1 ARG 278 HB2 0.00 0.02 0.04 -0.04 1.90 1.92 2wwaA1 ARG 278 HB3 0.00 0.06 0.15 -0.04 1.80 1.96 2wwaA1 ARG 278 HG2 0.00 -0.06 0.04 -0.04 1.67 1.61 2wwaA1 ARG 278 HG3 0.00 0.01 0.16 -0.04 1.67 1.79 2wwaA1 ARG 278 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2wwaA1 ARG 278 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 2wwaA1 GLY 279 H 0.00 0.28 0.00 -0.55 8.43 8.16 2wwaA1 GLY 279 HA2 0.00 0.01 0.33 -0.51 4.01 3.85 2wwaA1 GLY 279 HA3 0.00 0.16 0.59 -0.51 4.01 4.26 2wwaA1 THR 280 H 0.01 0.09 0.13 -0.55 8.28 7.96 2wwaA1 THR 280 HA 0.01 0.09 0.45 -0.75 4.39 4.19 2wwaA1 THR 280 HB 0.01 -0.03 0.14 -0.04 4.32 4.39 2wwaA1 THR 280 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 2wwaA1 ASN 281 H 0.01 0.22 0.14 -0.55 8.53 8.35 2wwaA1 ASN 281 HA 0.01 0.14 0.65 -0.75 4.76 4.81 2wwaA1 ASN 281 HB2 0.00 0.08 -0.28 -0.04 2.88 2.64 2wwaA1 ASN 281 HB3 0.00 0.00 -0.04 -0.04 2.79 2.72 2wwaA1 ASN 281 HD21 -0.00 0.08 -0.06 -0.04 7.03 7.00 2wwaA1 ASN 281 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 2wwaA1 ASN 282 H 0.01 0.06 0.09 -0.55 8.53 8.15 2wwaA1 ASN 282 HA 0.04 0.07 0.30 -0.75 4.76 4.42 2wwaA1 ASN 282 HB2 0.04 0.05 0.05 -0.04 2.88 2.99 2wwaA1 ASN 282 HB3 0.10 -0.14 0.12 -0.04 2.79 2.83 2wwaA1 ASN 282 HD21 0.02 0.05 0.02 -0.04 7.03 7.07 2wwaA1 ASN 282 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 2wwaA1 VAL 283 H 0.05 0.11 0.20 -0.55 8.24 8.05 2wwaA1 VAL 283 HA 0.04 0.15 0.53 -0.75 4.13 4.09 2wwaA1 VAL 283 HB 0.03 0.04 0.06 -0.04 2.12 2.20 2wwaA1 VAL 283 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 2wwaA1 VAL 283 HG23 0.01 0.00 -0.01 -0.04 0.95 0.92 2wwaA1 TYR 284 H 0.15 -0.14 -0.07 -0.55 8.29 7.67 2wwaA1 TYR 284 HA -0.01 0.00 0.35 -0.75 4.56 4.15 2wwaA1 TYR 284 HB2 -0.01 -0.13 -0.01 -0.04 3.06 2.87 2wwaA1 TYR 284 HB3 -0.01 0.26 0.03 -0.04 2.98 3.22 2wwaA1 TYR 284 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.06 2wwaA1 TYR 284 HE2 -0.02 -0.04 -0.04 -0.04 6.85 6.71 2wwaA1 PRO 285 HA -0.14 0.30 0.63 -0.51 4.44 4.71 2wwaA1 PRO 285 HB2 -0.11 0.05 -0.13 -0.04 2.28 2.05 2wwaA1 PRO 285 HB3 -0.07 0.02 -0.06 -0.04 2.02 1.86 2wwaA1 PRO 285 HG2 -0.13 0.00 -0.02 -0.04 2.03 1.84 2wwaA1 PRO 285 HG3 -0.06 0.03 -0.03 -0.04 2.03 1.93 2wwaA1 PRO 285 HD2 -0.09 0.03 0.14 -0.04 3.68 3.72 2wwaA1 PRO 285 HD3 -0.03 0.04 -0.17 -0.04 3.65 3.45 2wwaA1 ILE 286 H -0.14 0.34 0.30 -0.55 8.25 8.20 2wwaA1 ILE 286 HA -0.23 0.12 0.83 -0.75 4.18 4.15 2wwaA1 ILE 286 HB -0.06 -0.01 0.09 -0.04 1.89 1.86 2wwaA1 ILE 286 HG12 -0.07 0.18 0.13 -0.04 1.49 1.69 2wwaA1 ILE 286 HG13 -0.05 -0.06 -0.04 -0.04 1.21 1.03 2wwaA1 ILE 286 HG23 -0.19 0.02 -0.08 -0.04 0.93 0.63 2wwaA1 ILE 286 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2wwaA1 LYS 287 H -0.05 0.11 0.12 -0.55 8.42 8.04 2wwaA1 LYS 287 HA -0.03 0.17 0.51 -0.75 4.32 4.22 2wwaA1 LYS 287 HB2 0.07 -0.02 0.11 -0.04 1.87 1.99 2wwaA1 LYS 287 HB3 0.05 -0.19 0.10 -0.04 1.79 1.71 2wwaA1 LYS 287 HG2 -0.06 0.08 0.05 -0.04 1.46 1.49 2wwaA1 LYS 287 HG3 -0.06 0.04 0.08 -0.04 1.46 1.48 2wwaA1 LYS 287 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 2wwaA1 LYS 287 HD3 -0.14 -0.05 0.04 -0.04 1.68 1.49 2wwaA1 LYS 287 HE2 -0.10 0.04 0.00 -0.04 2.99 2.89 2wwaA1 LYS 287 HE3 -0.22 0.00 0.01 -0.04 2.99 2.74 2wwaA1 LEU 288 H -0.02 0.31 0.35 -0.55 8.37 8.46 2wwaA1 LEU 288 HA -0.02 0.14 0.65 -0.75 4.35 4.36 2wwaA1 LEU 288 HB2 -0.05 0.18 0.27 -0.04 1.64 2.00 2wwaA1 LEU 288 HB3 -0.04 0.01 0.28 -0.04 1.64 1.85 2wwaA1 LEU 288 HG -0.03 -0.06 0.09 -0.04 1.64 1.60 2wwaA1 LEU 288 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.80 2wwaA1 LEU 288 HD23 -0.04 -0.03 -0.17 -0.04 0.89 0.61 2wwaA1 LEU 289 H 0.01 0.07 0.17 -0.55 8.37 8.07 2wwaA1 LEU 289 HA -0.03 0.20 0.30 -0.75 4.35 4.06 2wwaA1 LEU 289 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.63 2wwaA1 LEU 289 HB3 0.04 -0.00 0.09 -0.04 1.64 1.73 2wwaA1 LEU 289 HG -0.02 -0.01 0.05 -0.04 1.64 1.62 2wwaA1 LEU 289 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 2wwaA1 LEU 289 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77 2wwaA1 TYR 290 H 0.11 0.05 -0.17 -0.55 8.29 7.72 2wwaA1 TYR 290 HA -0.07 0.14 0.42 -0.75 4.56 4.30 2wwaA1 TYR 290 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.06 2wwaA1 TYR 290 HB3 -0.04 0.04 0.00 -0.04 2.98 2.94 2wwaA1 TYR 290 HD2 -0.03 0.03 -0.01 -0.04 7.15 7.10 2wwaA1 TYR 290 HE2 -0.02 0.02 0.02 -0.04 6.85 6.84 2wwaA1 THR 291 H -0.01 0.19 -0.36 -0.55 8.28 7.56 2wwaA1 THR 291 HA -0.10 0.08 0.55 -0.75 4.39 4.17 2wwaA1 THR 291 HB -0.04 0.15 0.07 -0.04 4.32 4.46 2wwaA1 THR 291 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 2wwaA1 GLY 292 H -0.12 0.26 -0.24 -0.55 8.43 7.78 2wwaA1 GLY 292 HA2 -0.23 0.08 0.45 -0.51 4.01 3.81 2wwaA1 GLY 292 HA3 -0.12 0.17 0.29 -0.51 4.01 3.84 2wwaA1 CYS 293 H -0.32 0.21 -0.73 -0.55 8.50 7.11 2wwaA1 CYS 293 HA -0.19 0.08 0.34 -0.75 4.58 4.06 2wwaA1 CYS 293 HB2 -0.27 0.03 0.19 -0.04 2.97 2.89 2wwaA1 CYS 293 HB3 -0.56 0.08 0.11 -0.04 2.97 2.55 2wwaA1 LEU 294 H -0.64 0.28 -0.11 -0.55 8.37 7.35 2wwaA1 LEU 294 HA -0.57 0.10 0.51 -0.75 4.35 3.64 2wwaA1 LEU 294 HB2 -1.25 0.09 0.06 -0.04 1.64 0.50 2wwaA1 LEU 294 HB3 -1.05 0.02 0.04 -0.04 1.64 0.62 2wwaA1 LEU 294 HG -0.38 -0.02 -0.01 -0.04 1.64 1.20 2wwaA1 LEU 294 HD13 -0.44 -0.01 -0.01 -0.04 0.93 0.43 2wwaA1 LEU 294 HD23 -0.09 0.01 0.00 -0.04 0.89 0.78 2wwaA1 SER 295 H -0.59 0.14 -0.36 -0.55 8.46 7.10 2wwaA1 SER 295 HA -0.24 0.10 0.47 -0.75 4.49 4.07 2wwaA1 SER 295 HB2 -0.31 0.04 0.05 -0.04 3.95 3.70 2wwaA1 SER 295 HB3 -0.16 0.13 0.11 -0.04 3.93 3.97 2wwaA1 VAL 296 H -0.21 0.46 -0.14 -0.55 8.24 7.80 2wwaA1 VAL 296 HA 0.06 0.09 0.51 -0.75 4.13 4.04 2wwaA1 VAL 296 HB -0.05 0.07 0.07 -0.04 2.12 2.17 2wwaA1 VAL 296 HG13 -0.08 0.02 -0.05 -0.04 0.97 0.82 2wwaA1 VAL 296 HG23 0.02 -0.00 -0.04 -0.04 0.95 0.88 2wwaA1 LEU 297 H -0.23 0.25 -0.29 -0.55 8.37 7.55 2wwaA1 LEU 297 HA 0.08 0.08 0.59 -0.75 4.35 4.35 2wwaA1 LEU 297 HB2 -0.33 0.06 0.14 -0.04 1.64 1.47 2wwaA1 LEU 297 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 2wwaA1 LEU 297 HG -0.11 0.15 0.09 -0.04 1.64 1.73 2wwaA1 LEU 297 HD13 -0.13 -0.03 -0.04 -0.04 0.93 0.69 2wwaA1 LEU 297 HD23 0.05 -0.00 0.02 -0.04 0.89 0.92 2wwaA1 PHE 298 H -0.31 0.37 -0.27 -0.55 8.34 7.58 2wwaA1 PHE 298 HA -0.16 0.03 0.40 -0.75 4.62 4.14 2wwaA1 PHE 298 HB2 -0.66 0.18 0.12 -0.04 3.15 2.75 2wwaA1 PHE 298 HB3 -1.52 -0.05 -0.00 -0.04 3.06 1.44 2wwaA1 PHE 298 HD2 -0.25 -0.04 -0.01 -0.04 7.28 6.93 2wwaA1 PHE 298 HE2 0.10 -0.03 -0.06 -0.04 7.38 7.36 2wwaA1 PHE 298 HZ 0.21 -0.03 -0.05 -0.04 7.32 7.42 2wwaA1 SER 299 H 0.19 0.30 -0.26 -0.55 8.46 8.14 2wwaA1 SER 299 HA 0.50 0.03 0.33 -0.75 4.49 4.60 2wwaA1 SER 299 HB2 0.33 0.14 0.05 -0.04 3.95 4.43 2wwaA1 SER 299 HB3 0.22 0.04 0.09 -0.04 3.93 4.24 2wwaA1 TYR 300 H 0.33 0.40 -0.30 -0.55 8.29 8.17 2wwaA1 TYR 300 HA 0.19 0.09 0.45 -0.75 4.56 4.54 2wwaA1 TYR 300 HB2 0.15 0.10 0.11 -0.04 3.06 3.39 2wwaA1 TYR 300 HB3 0.21 0.04 0.07 -0.04 2.98 3.25 2wwaA1 TYR 300 HD2 0.23 0.04 -0.05 -0.04 7.15 7.33 2wwaA1 TYR 300 HE2 0.28 -0.06 -0.08 -0.04 6.85 6.95 2wwaA1 THR 301 H 0.31 0.41 -0.26 -0.55 8.28 8.19 2wwaA1 THR 301 HA 0.55 0.01 0.36 -0.75 4.39 4.57 2wwaA1 THR 301 HB 0.25 0.14 0.10 -0.04 4.32 4.77 2wwaA1 THR 301 HG23 0.21 -0.04 -0.17 -0.04 1.22 1.18 2wwaA1 ILE 302 H 0.27 0.38 -0.38 -0.55 8.25 7.96 2wwaA1 ILE 302 HA 0.30 0.00 0.22 -0.75 4.18 3.96 2wwaA1 ILE 302 HB 0.32 0.19 0.10 -0.04 1.89 2.46 2wwaA1 ILE 302 HG12 0.20 -0.10 0.10 -0.04 1.49 1.65 2wwaA1 ILE 302 HG13 0.18 -0.03 0.01 -0.04 1.21 1.33 2wwaA1 ILE 302 HG23 0.30 0.07 -0.06 -0.04 0.93 1.20 2wwaA1 ILE 302 HD13 0.26 0.01 -0.01 -0.04 0.88 1.10 2wwaA1 LEU 303 H -0.05 0.38 -0.69 -0.55 8.37 7.46 2wwaA1 LEU 303 HA -0.10 0.11 0.52 -0.75 4.35 4.12 2wwaA1 LEU 303 HB2 -1.03 0.08 0.05 -0.04 1.64 0.70 2wwaA1 LEU 303 HB3 -0.36 0.11 0.17 -0.04 1.64 1.52 2wwaA1 LEU 303 HG 0.03 0.07 0.06 -0.04 1.64 1.76 2wwaA1 LEU 303 HD13 0.19 0.02 0.06 -0.04 0.93 1.15 2wwaA1 LEU 303 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.93 2wwaA1 PHE 304 H 0.20 0.25 -0.54 -0.55 8.34 7.69 2wwaA1 PHE 304 HA 0.26 -0.12 0.79 -0.75 4.62 4.79 2wwaA1 PHE 304 HB2 0.39 0.20 0.05 -0.04 3.15 3.75 2wwaA1 PHE 304 HB3 0.19 -0.10 0.18 -0.04 3.06 3.29 2wwaA1 PHE 304 HD2 0.18 -0.05 0.02 -0.04 7.28 7.39 2wwaA1 PHE 304 HE2 -0.52 -0.02 -0.02 -0.04 7.38 6.78 2wwaA1 PHE 304 HZ -0.18 -0.04 0.02 -0.04 7.32 7.08 2wwaA1 TYR 305 H 0.27 0.13 -0.05 -0.55 8.29 8.08 2wwaA1 TYR 305 HA 0.25 0.17 0.87 -0.75 4.56 5.09 2wwaA1 TYR 305 HB2 0.14 0.03 -0.08 -0.04 3.06 3.11 2wwaA1 TYR 305 HB3 0.07 0.00 -0.13 -0.04 2.98 2.88 2wwaA1 TYR 305 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.03 2wwaA1 TYR 305 HE2 -0.78 0.04 -0.01 -0.04 6.85 6.06 2wwaA1 ILE 306 H 0.18 0.12 0.06 -0.55 8.25 8.07 2wwaA1 ILE 306 HA 0.08 0.09 0.37 -0.75 4.18 3.97 2wwaA1 ILE 306 HB 0.06 0.07 -0.12 -0.04 1.89 1.86 2wwaA1 ILE 306 HG12 0.09 -0.01 0.02 -0.04 1.49 1.56 2wwaA1 ILE 306 HG13 0.16 0.10 0.14 -0.04 1.21 1.57 2wwaA1 ILE 306 HG23 -0.30 -0.06 -0.03 -0.04 0.93 0.49 2wwaA1 ILE 306 HD13 0.27 0.02 0.02 -0.04 0.88 1.15 2wwaA1 HIS 307 H 0.07 0.17 0.16 -0.55 8.41 8.26 2wwaA1 HIS 307 HA -0.01 0.11 0.36 -0.75 4.63 4.34 2wwaA1 HIS 307 HB2 -0.01 0.03 0.11 -0.04 3.26 3.35 2wwaA1 HIS 307 HB3 -0.07 -0.05 0.06 -0.04 3.20 3.10 2wwaA1 HIS 307 HD2 -0.05 -0.02 -0.10 -0.04 6.97 6.76 2wwaA1 HIS 307 HE1 0.00 0.00 0.07 -0.04 7.75 7.78 2wwaA1 ILE 308 H -0.27 0.00 -0.09 -0.55 8.25 7.35 2wwaA1 ILE 308 HA -0.33 0.12 0.44 -0.75 4.18 3.65 2wwaA1 ILE 308 HB -1.60 -0.00 0.00 -0.04 1.89 0.25 2wwaA1 ILE 308 HG12 -0.18 0.04 0.02 -0.04 1.49 1.33 2wwaA1 ILE 308 HG13 -0.29 -0.14 0.08 -0.04 1.21 0.82 2wwaA1 ILE 308 HG23 -0.31 0.02 0.00 -0.04 0.93 0.61 2wwaA1 ILE 308 HD13 -0.24 0.02 0.01 -0.04 0.88 0.63 2wwaA1 PHE 309 H -0.35 -0.04 -0.50 -0.55 8.34 6.90 2wwaA1 PHE 309 HA -0.17 0.17 0.52 -0.75 4.62 4.39 2wwaA1 PHE 309 HB2 -0.26 -0.10 0.06 -0.04 3.15 2.81 2wwaA1 PHE 309 HB3 -0.18 0.21 -0.18 -0.04 3.06 2.87 2wwaA1 PHE 309 HD2 -0.18 0.06 -0.05 -0.04 7.28 7.07 2wwaA1 PHE 309 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 2wwaA1 PHE 309 HZ 0.08 0.01 -0.02 -0.04 7.32 7.35 2wwaA1 ALA 310 H -0.05 0.41 -0.05 -0.55 8.40 8.16 2wwaA1 ALA 310 HA -0.07 0.18 0.23 -0.75 4.34 3.93 2wwaA1 ALA 310 HB3 0.10 0.06 -0.18 -0.04 1.41 1.35 2wwaA1 PHE 311 H 0.30 0.29 0.10 -0.55 8.34 8.48 2wwaA1 PHE 311 HA 0.03 0.11 0.21 -0.75 4.62 4.22 2wwaA1 PHE 311 HB2 0.36 0.02 0.21 -0.04 3.15 3.70 2wwaA1 PHE 311 HB3 0.19 0.01 -0.07 -0.04 3.06 3.15 2wwaA1 PHE 311 HD2 -0.05 0.06 0.04 -0.04 7.28 7.28 2wwaA1 PHE 311 HE2 -0.28 0.04 0.04 -0.04 7.38 7.14 2wwaA1 PHE 311 HZ -0.34 0.12 0.01 -0.04 7.32 7.06 2wwaA1 VAL 312 H 0.29 0.17 -0.16 -0.55 8.24 8.00 2wwaA1 VAL 312 HA 0.18 0.10 0.16 -0.75 4.13 3.82 2wwaA1 VAL 312 HB 0.22 0.00 0.02 -0.04 2.12 2.33 2wwaA1 VAL 312 HG13 0.26 -0.01 0.07 -0.04 0.97 1.25 2wwaA1 VAL 312 HG23 0.16 0.01 -0.10 -0.04 0.95 0.97 2wwaA1 LEU 313 H 0.11 0.17 -0.45 -0.55 8.37 7.65 2wwaA1 LEU 313 HA 0.14 0.14 0.27 -0.75 4.35 4.14 2wwaA1 LEU 313 HB2 0.20 0.02 -0.19 -0.04 1.64 1.62 2wwaA1 LEU 313 HB3 0.15 0.11 -0.37 -0.04 1.64 1.49 2wwaA1 LEU 313 HG 0.38 -0.02 0.05 -0.04 1.64 2.01 2wwaA1 LEU 313 HD13 0.15 -0.00 0.00 -0.04 0.93 1.04 2wwaA1 LEU 313 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 2wwaA1 ILE 314 H -0.08 0.16 -0.38 -0.55 8.25 7.40 2wwaA1 ILE 314 HA -0.09 0.16 0.80 -0.75 4.18 4.29 2wwaA1 ILE 314 HB -0.15 0.12 -0.03 -0.04 1.89 1.79 2wwaA1 ILE 314 HG12 -0.25 0.17 -0.10 -0.04 1.49 1.26 2wwaA1 ILE 314 HG13 -0.10 -0.11 -0.27 -0.04 1.21 0.69 2wwaA1 ILE 314 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.65 2wwaA1 ILE 314 HD13 -0.12 0.01 -0.35 -0.04 0.88 0.38 2wwaA1 GLN 315 H -0.24 0.18 -0.15 -0.55 8.47 7.71 2wwaA1 GLN 315 HA -0.50 0.09 0.52 -0.75 4.36 3.71 2wwaA1 GLN 315 HB2 -0.45 0.12 0.15 -0.04 2.15 1.93 2wwaA1 GLN 315 HB3 -0.09 0.07 0.10 -0.04 2.02 2.05 2wwaA1 GLN 315 HG2 -0.03 0.17 0.10 -0.04 2.40 2.59 2wwaA1 GLN 315 HG3 -0.11 -0.02 0.09 -0.04 2.39 2.31 2wwaA1 GLN 315 HE21 0.15 -0.04 -0.07 -0.04 6.97 6.97 2wwaA1 GLN 315 HE22 0.11 0.07 -0.07 -0.04 7.69 7.77 2wwaA1 LEU 316 H -0.00 0.05 -0.40 -0.55 8.37 7.47 2wwaA1 LEU 316 HA 0.09 0.33 0.45 -0.75 4.35 4.47 2wwaA1 LEU 316 HB2 0.14 0.04 -0.09 -0.04 1.64 1.68 2wwaA1 LEU 316 HB3 0.21 -0.01 -0.03 -0.04 1.64 1.77 2wwaA1 LEU 316 HG 0.12 -0.02 0.10 -0.04 1.64 1.81 2wwaA1 LEU 316 HD13 0.21 -0.02 0.01 -0.04 0.93 1.09 2wwaA1 LEU 316 HD23 0.16 -0.06 -0.14 -0.04 0.89 0.81 2wwaA1 VAL 317 H 0.02 0.14 -0.33 -0.55 8.24 7.52 2wwaA1 VAL 317 HA 0.04 0.12 0.36 -0.75 4.13 3.89 2wwaA1 VAL 317 HB 0.14 -0.03 0.01 -0.04 2.12 2.20 2wwaA1 VAL 317 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 2wwaA1 VAL 317 HG23 0.07 -0.04 -0.13 -0.04 0.95 0.80 2wwaA1 ALA 318 H -0.01 0.11 -0.36 -0.55 8.40 7.59 2wwaA1 ALA 318 HA 0.01 0.05 0.75 -0.75 4.34 4.40 2wwaA1 ALA 318 HB3 0.09 0.05 0.17 -0.04 1.41 1.68 2wwaA1 LYS 319 H 0.02 0.21 -0.25 -0.55 8.42 7.85 2wwaA1 LYS 319 HA 0.03 -0.02 0.41 -0.75 4.32 3.99 2wwaA1 LYS 319 HB2 0.04 0.11 0.13 -0.04 1.87 2.10 2wwaA1 LYS 319 HB3 0.04 0.19 0.25 -0.04 1.79 2.22 2wwaA1 LYS 319 HG2 0.06 -0.06 -0.37 -0.04 1.46 1.05 2wwaA1 LYS 319 HG3 0.01 -0.08 -0.27 -0.04 1.46 1.08 2wwaA1 LYS 319 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 2wwaA1 LYS 319 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 2wwaA1 LYS 319 HE2 0.05 -0.08 -0.13 -0.04 2.99 2.79 2wwaA1 LYS 319 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 2wwaA1 ASN 320 H 0.00 0.47 -0.02 -0.55 8.53 8.44 2wwaA1 ASN 320 HA -0.05 -0.04 0.49 -0.75 4.76 4.41 2wwaA1 ASN 320 HB2 -0.01 -0.01 0.08 -0.04 2.88 2.89 2wwaA1 ASN 320 HB3 -0.06 -0.09 0.03 -0.04 2.79 2.63 2wwaA1 ASN 320 HD21 -0.39 -0.05 0.03 -0.04 7.03 6.58 2wwaA1 ASN 320 HD22 -0.15 -0.02 -0.02 -0.04 7.74 7.51 2wwaA1 GLU 321 H -0.02 0.01 0.15 -0.55 8.60 8.19 2wwaA1 GLU 321 HA 0.00 0.27 0.61 -0.75 4.29 4.42 2wwaA1 GLU 321 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.09 2wwaA1 GLU 321 HB3 0.00 0.11 0.00 -0.04 1.99 2.06 2wwaA1 GLU 321 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 2wwaA1 GLU 321 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.38 2wwaA1 PRO 322 HA -0.00 0.05 0.68 -0.51 4.44 4.67 2wwaA1 PRO 322 HB2 0.32 0.01 -0.05 -0.04 2.28 2.51 2wwaA1 PRO 322 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 2wwaA1 PRO 322 HG2 0.08 0.04 0.01 -0.04 2.03 2.12 2wwaA1 PRO 322 HG3 0.03 -0.00 0.03 -0.04 2.03 2.05 2wwaA1 PRO 322 HD2 0.00 0.09 -0.11 -0.04 3.68 3.62 2wwaA1 PRO 322 HD3 -0.00 0.03 0.11 -0.04 3.65 3.74 2wwaA1 THR 323 H -0.25 0.17 0.17 -0.55 8.28 7.81 2wwaA1 THR 323 HA -0.04 0.24 0.92 -0.75 4.39 4.75 2wwaA1 THR 323 HB -0.07 -0.01 0.03 -0.04 4.32 4.23 2wwaA1 THR 323 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.07 2wwaA1 HIS 324 H 0.04 0.52 -0.01 -0.55 8.41 8.41 2wwaA1 HIS 324 HA 0.01 0.14 0.67 -0.75 4.63 4.69 2wwaA1 HIS 324 HB2 0.01 -0.01 0.09 -0.04 3.26 3.31 2wwaA1 HIS 324 HB3 0.01 -0.08 0.17 -0.04 3.20 3.26 2wwaA1 HIS 324 HD2 0.00 -0.02 0.04 -0.04 6.97 6.94 2wwaA1 HIS 324 HE1 -0.00 -0.03 -0.06 -0.04 7.75 7.61 2wwaA1 ILE 325 H 0.16 0.11 0.12 -0.55 8.25 8.09 2wwaA1 ILE 325 HA 0.06 0.09 0.48 -0.75 4.18 4.06 2wwaA1 ILE 325 HB 0.05 -0.00 0.12 -0.04 1.89 2.02 2wwaA1 ILE 325 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 2wwaA1 ILE 325 HG13 0.04 0.02 0.08 -0.04 1.21 1.30 2wwaA1 ILE 325 HG23 0.03 0.00 0.06 -0.04 0.93 0.99 2wwaA1 ILE 325 HD13 0.02 -0.00 0.00 -0.04 0.88 0.85 2wwaA1 ILE 326 H 0.09 0.06 -0.04 -0.55 8.25 7.81 2wwaA1 ILE 326 HA 0.13 0.16 0.83 -0.75 4.18 4.54 2wwaA1 ILE 326 HB 0.18 0.08 0.06 -0.04 1.89 2.17 2wwaA1 ILE 326 HG12 0.06 -0.13 0.07 -0.04 1.49 1.45 2wwaA1 ILE 326 HG13 0.08 0.11 -0.04 -0.04 1.21 1.32 2wwaA1 ILE 326 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 2wwaA1 ILE 326 HD13 0.02 0.01 -0.02 -0.04 0.88 0.84 2wwaA1 CYS 327 H 0.05 0.37 0.29 -0.55 8.50 8.66 2wwaA1 CYS 327 HA 0.01 0.28 0.70 -0.75 4.58 4.81 2wwaA1 CYS 327 HB2 0.01 0.16 -0.36 -0.04 2.97 2.74 2wwaA1 CYS 327 HB3 -0.00 -0.09 -0.07 -0.04 2.97 2.76 2wwaA1 LYS 328 H -0.06 0.24 0.12 -0.55 8.42 8.16 2wwaA1 LYS 328 HA -0.13 0.14 0.64 -0.75 4.32 4.21 2wwaA1 LYS 328 HB2 -0.31 0.03 0.18 -0.04 1.87 1.74 2wwaA1 LYS 328 HB3 -0.09 0.27 0.14 -0.04 1.79 2.07 2wwaA1 LYS 328 HG2 -0.06 0.01 0.09 -0.04 1.46 1.45 2wwaA1 LYS 328 HG3 -0.23 -0.06 -0.09 -0.04 1.46 1.03 2wwaA1 LYS 328 HD2 0.08 -0.05 0.01 -0.04 1.69 1.68 2wwaA1 LYS 328 HD3 0.03 -0.09 0.04 -0.04 1.68 1.62 2wwaA1 LYS 328 HE2 0.00 0.09 0.17 -0.04 2.99 3.22 2wwaA1 LYS 328 HE3 0.01 0.04 0.06 -0.04 2.99 3.05 2wwaA1 ILE 329 H -0.07 0.05 -0.62 -0.55 8.25 7.06 2wwaA1 ILE 329 HA -0.00 0.13 0.52 -0.75 4.18 4.07 2wwaA1 ILE 329 HB 0.03 0.02 0.02 -0.04 1.89 1.93 2wwaA1 ILE 329 HG12 -0.02 -0.09 -0.06 -0.04 1.49 1.27 2wwaA1 ILE 329 HG13 -0.02 0.06 -0.24 -0.04 1.21 0.97 2wwaA1 ILE 329 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.86 2wwaA1 ILE 329 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 2wwaA1 MET 330 H -0.11 0.21 -0.11 -0.55 8.47 7.92 2wwaA1 MET 330 HA -0.11 0.10 0.54 -0.75 4.52 4.29 2wwaA1 MET 330 HB2 -0.18 0.01 0.16 -0.04 2.15 2.10 2wwaA1 MET 330 HB3 -0.28 0.12 0.11 -0.04 2.03 1.94 2wwaA1 MET 330 HG2 -0.13 -0.00 0.20 -0.04 2.63 2.65 2wwaA1 MET 330 HG3 -0.53 -0.00 0.13 -0.04 2.56 2.11 2wwaA1 MET 330 HE3 0.04 -0.03 0.05 -0.04 2.10 2.13 2wwaA1 GLY 331 H -0.15 0.22 -0.27 -0.55 8.43 7.68 2wwaA1 GLY 331 HA2 -0.03 0.09 0.26 -0.51 4.01 3.82 2wwaA1 GLY 331 HA3 -0.01 -0.06 0.54 -0.51 4.01 3.98 2wwaA1 HIS 332 H 0.08 0.26 0.08 -0.55 8.41 8.29 2wwaA1 HIS 332 HA 0.07 0.19 0.75 -0.75 4.63 4.88 2wwaA1 HIS 332 HB2 -0.02 -0.10 0.16 -0.04 3.26 3.26 2wwaA1 HIS 332 HB3 0.01 0.01 -0.03 -0.04 3.20 3.15 2wwaA1 HIS 332 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.91 2wwaA1 HIS 332 HE1 0.07 -0.05 -0.02 -0.04 7.75 7.71 2wwaA1 TYR 333 H 0.25 0.32 0.09 -0.55 8.29 8.40 2wwaA1 TYR 333 HA 0.02 0.07 0.79 -0.75 4.56 4.69 2wwaA1 TYR 333 HB2 0.02 0.03 0.15 -0.04 3.06 3.23 2wwaA1 TYR 333 HB3 0.05 0.04 -0.01 -0.04 2.98 3.02 2wwaA1 TYR 333 HD2 0.01 0.05 -0.28 -0.04 7.15 6.89 2wwaA1 TYR 333 HE2 -0.05 -0.04 -0.14 -0.04 6.85 6.58 2wwaA1 GLU 334 H 0.03 0.37 0.06 -0.55 8.60 8.51 2wwaA1 GLU 334 HA 0.08 0.12 0.56 -0.75 4.29 4.29 2wwaA1 GLU 334 HB2 0.09 -0.01 -0.42 -0.04 2.09 1.71 2wwaA1 GLU 334 HB3 0.05 0.08 -0.14 -0.04 1.99 1.94 2wwaA1 GLU 334 HG2 0.04 -0.10 0.12 -0.04 2.34 2.35 2wwaA1 GLU 334 HG3 0.06 0.07 0.11 -0.04 2.34 2.53 2wwaA1 ASN 335 H 0.04 0.11 0.10 -0.55 8.53 8.23 2wwaA1 ASN 335 HA 0.02 0.08 0.53 -0.75 4.76 4.63 2wwaA1 ASN 335 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 2wwaA1 ASN 335 HB3 0.01 0.08 0.05 -0.04 2.79 2.90 2wwaA1 ASN 335 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2wwaA1 ASN 335 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2wwaA1 ALA 336 H 0.00 0.25 0.17 -0.55 8.40 8.28 2wwaA1 ALA 336 HA -0.01 0.16 0.83 -0.75 4.34 4.57 2wwaA1 ALA 336 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2wwaA1 ASN 337 H -0.02 0.11 0.16 -0.55 8.53 8.24 2wwaA1 ASN 337 HA -0.01 0.14 0.58 -0.75 4.76 4.71 2wwaA1 ASN 337 HB2 -0.02 -0.03 0.06 -0.04 2.88 2.85 2wwaA1 ASN 337 HB3 -0.02 0.00 0.08 -0.04 2.79 2.81 2wwaA1 ASN 337 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 2wwaA1 ASN 337 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.71 2wwaA1 ASN 338 H -0.02 -0.05 -0.08 -0.55 8.53 7.83 2wwaA1 ASN 338 HA -0.02 0.03 0.50 -0.75 4.76 4.51 2wwaA1 ASN 338 HB2 -0.03 0.11 0.01 -0.04 2.88 2.93 2wwaA1 ASN 338 HB3 -0.03 -0.05 0.08 -0.04 2.79 2.75 2wwaA1 ASN 338 HD21 -0.02 0.03 0.06 -0.04 7.03 7.06 2wwaA1 ASN 338 HD22 -0.02 0.02 0.09 -0.04 7.74 7.79 2wwaA1 LEU 339 H -0.03 0.07 0.14 -0.55 8.37 8.00 2wwaA1 LEU 339 HA -0.02 0.11 0.31 -0.75 4.35 4.00 2wwaA1 LEU 339 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.60 2wwaA1 LEU 339 HB3 -0.04 0.02 0.05 -0.04 1.64 1.62 2wwaA1 LEU 339 HG -0.03 -0.05 0.13 -0.04 1.64 1.65 2wwaA1 LEU 339 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.88 2wwaA1 LEU 339 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 2wwaA1 LEU 340 H -0.05 0.07 -0.13 -0.55 8.37 7.72 2wwaA1 LEU 340 HA -0.04 0.14 0.73 -0.75 4.35 4.42 2wwaA1 LEU 340 HB2 -0.14 -0.01 -0.03 -0.04 1.64 1.41 2wwaA1 LEU 340 HB3 -0.10 -0.03 0.06 -0.04 1.64 1.53 2wwaA1 LEU 340 HG -0.23 -0.01 -0.05 -0.04 1.64 1.30 2wwaA1 LEU 340 HD13 -0.05 0.00 -0.32 -0.04 0.93 0.53 2wwaA1 LEU 340 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 2wwaA1 ALA 341 H 0.00 0.21 0.07 -0.55 8.40 8.13 2wwaA1 ALA 341 HA -0.01 0.14 0.78 -0.75 4.34 4.50 2wwaA1 ALA 341 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2wwaA1 VAL 342 H -0.02 0.43 0.19 -0.55 8.24 8.28 2wwaA1 VAL 342 HA 0.04 0.09 0.48 -0.75 4.13 3.99 2wwaA1 VAL 342 HB 0.04 0.04 0.07 -0.04 2.12 2.23 2wwaA1 VAL 342 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 2wwaA1 VAL 342 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.74 2wwaA1 PRO 343 HA -0.25 0.00 0.33 -0.51 4.44 4.02 2wwaA1 PRO 343 HB2 -0.61 -0.04 -0.09 -0.04 2.28 1.50 2wwaA1 PRO 343 HB3 -1.38 0.01 0.03 -0.04 2.02 0.63 2wwaA1 PRO 343 HG2 -0.45 0.07 0.04 -0.04 2.03 1.65 2wwaA1 PRO 343 HG3 -0.97 -0.01 0.02 -0.04 2.03 1.03 2wwaA1 PRO 343 HD2 -0.10 0.11 0.13 -0.04 3.68 3.78 2wwaA1 PRO 343 HD3 -0.20 0.10 0.15 -0.04 3.65 3.66 2wwaA1 THR 344 H -0.09 0.14 0.18 -0.55 8.28 7.96 2wwaA1 THR 344 HA -0.04 0.07 0.34 -0.75 4.39 4.01 2wwaA1 THR 344 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 2wwaA1 THR 344 HG23 -0.02 -0.02 0.01 -0.04 1.22 1.15 2wwaA1 PHE 345 H 0.01 0.15 -0.03 -0.55 8.34 7.93 2wwaA1 PHE 345 HA -0.08 0.20 0.53 -0.75 4.62 4.51 2wwaA1 PHE 345 HB2 -0.07 0.02 -0.02 -0.04 3.15 3.03 2wwaA1 PHE 345 HB3 -0.09 -0.08 0.10 -0.04 3.06 2.96 2wwaA1 PHE 345 HD2 -0.03 -0.03 -0.02 -0.04 7.28 7.17 2wwaA1 PHE 345 HE2 -0.01 -0.07 -0.06 -0.04 7.38 7.20 2wwaA1 PHE 345 HZ -0.01 -0.07 -0.02 -0.04 7.32 7.17 2wwaA1 PRO 346 HA -0.20 0.07 0.81 -0.51 4.44 4.61 2wwaA1 PRO 346 HB2 -0.25 -0.21 0.16 -0.04 2.28 1.93 2wwaA1 PRO 346 HB3 -0.36 0.04 -0.01 -0.04 2.02 1.65 2wwaA1 PRO 346 HG2 -0.39 0.07 -0.23 -0.04 2.03 1.45 2wwaA1 PRO 346 HG3 -0.43 0.11 -0.05 -0.04 2.03 1.61 2wwaA1 PRO 346 HD2 -0.39 0.13 -0.01 -0.04 3.68 3.38 2wwaA1 PRO 346 HD3 -0.29 0.27 -0.36 -0.04 3.65 3.23 2wwaA1 LEU 347 H -0.19 0.51 0.30 -0.55 8.37 8.44 2wwaA1 LEU 347 HA -0.30 0.15 0.79 -0.75 4.35 4.24 2wwaA1 LEU 347 HB2 -0.02 0.25 0.27 -0.04 1.64 2.09 2wwaA1 LEU 347 HB3 0.06 -0.12 0.20 -0.04 1.64 1.74 2wwaA1 LEU 347 HG -0.06 0.11 -0.02 -0.04 1.64 1.62 2wwaA1 LEU 347 HD13 0.02 -0.01 0.10 -0.04 0.93 0.99 2wwaA1 LEU 347 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2wwaA1 SER 348 H -0.24 0.07 -0.09 -0.55 8.46 7.65 2wwaA1 SER 348 HA -0.18 0.09 0.46 -0.75 4.49 4.10 2wwaA1 SER 348 HB2 -0.40 0.07 0.08 -0.04 3.95 3.66 2wwaA1 SER 348 HB3 -0.41 -0.02 -0.07 -0.04 3.93 3.39 2wwaA1 LEU 349 H -0.25 0.50 0.01 -0.55 8.37 8.09 2wwaA1 LEU 349 HA -0.19 0.20 0.67 -0.75 4.35 4.28 2wwaA1 LEU 349 HB2 -0.15 0.04 0.01 -0.04 1.64 1.50 2wwaA1 LEU 349 HB3 -0.07 -0.03 0.14 -0.04 1.64 1.64 2wwaA1 LEU 349 HG -0.11 0.03 -0.06 -0.04 1.64 1.46 2wwaA1 LEU 349 HD13 -0.26 -0.01 -0.30 -0.04 0.93 0.32 2wwaA1 LEU 349 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.83 2wwaA1 LEU 350 H -0.28 -0.02 -0.12 -0.55 8.37 7.40 2wwaA1 LEU 350 HA -0.04 0.14 0.65 -0.75 4.35 4.34 2wwaA1 LEU 350 HB2 -0.29 0.03 0.06 -0.04 1.64 1.41 2wwaA1 LEU 350 HB3 -0.22 -0.02 0.14 -0.04 1.64 1.50 2wwaA1 LEU 350 HG -0.78 0.01 0.04 -0.04 1.64 0.86 2wwaA1 LEU 350 HD13 -0.87 -0.01 -0.03 -0.04 0.93 -0.02 2wwaA1 LEU 350 HD23 -0.98 0.05 0.05 -0.04 0.89 -0.03 2wwaA1 ALA 351 H -0.32 -0.01 -0.53 -0.55 8.40 7.00 2wwaA1 ALA 351 HA -0.08 0.06 0.50 -0.75 4.34 4.07 2wwaA1 ALA 351 HB3 -0.27 0.02 -0.02 -0.04 1.41 1.09 2wwaA1 PRO 352 HA -0.55 0.13 0.58 -0.51 4.44 4.09 2wwaA1 PRO 352 HB2 0.19 0.00 -0.01 -0.04 2.28 2.43 2wwaA1 PRO 352 HB3 0.29 0.00 0.09 -0.04 2.02 2.35 2wwaA1 PRO 352 HG2 0.26 0.05 0.14 -0.04 2.03 2.44 2wwaA1 PRO 352 HG3 0.43 -0.04 0.10 -0.04 2.03 2.48 2wwaA1 PRO 352 HD2 0.36 0.02 0.27 -0.04 3.68 4.29 2wwaA1 PRO 352 HD3 0.01 0.24 0.18 -0.04 3.65 4.04 2wwaA1 PRO 353 HA 0.02 0.13 0.35 -0.51 4.44 4.43 2wwaA1 PRO 353 HB2 0.12 -0.07 0.00 -0.04 2.28 2.29 2wwaA1 PRO 353 HB3 0.08 0.02 0.02 -0.04 2.02 2.10 2wwaA1 PRO 353 HG2 0.21 0.01 0.03 -0.04 2.03 2.24 2wwaA1 PRO 353 HG3 0.24 0.03 0.05 -0.04 2.03 2.32 2wwaA1 PRO 353 HD2 0.18 0.05 0.20 -0.04 3.68 4.07 2wwaA1 PRO 353 HD3 -0.06 0.27 0.19 -0.04 3.65 4.00 2wwaA1 THR 354 H 0.13 0.02 -0.20 -0.55 8.28 7.68 2wwaA1 THR 354 HA 0.11 0.02 0.35 -0.75 4.39 4.12 2wwaA1 THR 354 HB 0.15 0.08 -0.01 -0.04 4.32 4.49 2wwaA1 THR 354 HG23 0.17 -0.06 -0.09 -0.04 1.22 1.20 2wwaA1 SER 355 H 0.11 0.25 0.06 -0.55 8.46 8.34 2wwaA1 SER 355 HA 0.17 0.16 0.48 -0.75 4.49 4.55 2wwaA1 SER 355 HB2 0.09 -0.01 -0.02 -0.04 3.95 3.98 2wwaA1 SER 355 HB3 0.01 -0.12 0.12 -0.04 3.93 3.90 2wwaA1 PHE 356 H -0.12 0.22 0.03 -0.55 8.34 7.92 2wwaA1 PHE 356 HA -0.07 0.01 0.53 -0.75 4.62 4.33 2wwaA1 PHE 356 HB2 -0.26 0.03 0.22 -0.04 3.15 3.09 2wwaA1 PHE 356 HB3 -0.27 -0.02 0.07 -0.04 3.06 2.80 2wwaA1 PHE 356 HD2 -0.35 -0.05 0.04 -0.04 7.28 6.88 2wwaA1 PHE 356 HE2 0.02 0.04 0.01 -0.04 7.38 7.41 2wwaA1 PHE 356 HZ 0.18 0.03 0.01 -0.04 7.32 7.50 2wwaA1 PHE 357 H 0.14 0.10 -1.00 -0.55 8.34 7.03 2wwaA1 PHE 357 HA -0.05 0.10 0.68 -0.75 4.62 4.60 2wwaA1 PHE 357 HB2 -0.12 0.13 0.10 -0.04 3.15 3.21 2wwaA1 PHE 357 HB3 -0.08 -0.03 0.19 -0.04 3.06 3.10 2wwaA1 PHE 357 HD2 -0.33 -0.07 -0.08 -0.04 7.28 6.77 2wwaA1 PHE 357 HE2 -0.59 0.06 -0.04 -0.04 7.38 6.77 2wwaA1 PHE 357 HZ -0.14 0.03 -0.01 -0.04 7.32 7.16 2wwaA1 LYS 358 H 0.18 0.13 0.17 -0.55 8.42 8.35 2wwaA1 LYS 358 HA 0.07 0.28 0.88 -0.75 4.32 4.80 2wwaA1 LYS 358 HB2 0.05 0.00 0.10 -0.04 1.87 1.98 2wwaA1 LYS 358 HB3 0.04 0.01 0.17 -0.04 1.79 1.97 2wwaA1 LYS 358 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 2wwaA1 LYS 358 HG3 0.04 0.06 0.03 -0.04 1.46 1.56 2wwaA1 LYS 358 HD2 0.06 -0.03 0.03 -0.04 1.69 1.71 2wwaA1 LYS 358 HD3 0.11 -0.15 -0.09 -0.04 1.68 1.51 2wwaA1 LYS 358 HE2 0.07 0.00 0.09 -0.04 2.99 3.11 2wwaA1 LYS 358 HE3 0.04 -0.01 0.05 -0.04 2.99 3.03 2wwaA1 GLY 359 H 0.06 0.24 0.08 -0.55 8.43 8.26 2wwaA1 GLY 359 HA2 0.09 0.02 0.37 -0.51 4.01 3.98 2wwaA1 GLY 359 HA3 0.09 0.30 0.33 -0.51 4.01 4.21 2wwaA1 VAL 360 H 0.11 0.25 0.10 -0.55 8.24 8.14 2wwaA1 VAL 360 HA 0.02 0.12 0.86 -0.75 4.13 4.38 2wwaA1 VAL 360 HB 0.09 0.02 0.12 -0.04 2.12 2.31 2wwaA1 VAL 360 HG13 0.03 -0.05 -0.02 -0.04 0.97 0.88 2wwaA1 VAL 360 HG23 0.03 0.05 -0.11 -0.04 0.95 0.88 2wwaA1 THR 361 H -0.01 0.19 0.13 -0.55 8.28 8.05 2wwaA1 THR 361 HA -0.07 0.22 0.73 -0.75 4.39 4.52 2wwaA1 THR 361 HB -0.06 0.01 0.10 -0.04 4.32 4.33 2wwaA1 THR 361 HG23 -0.07 0.01 -0.18 -0.04 1.22 0.94 2wwaA1 GLN 362 H -0.00 0.05 0.03 -0.55 8.47 8.01 2wwaA1 GLN 362 HA -0.01 0.14 0.43 -0.75 4.36 4.17 2wwaA1 GLN 362 HB2 -0.00 0.03 0.05 -0.04 2.15 2.18 2wwaA1 GLN 362 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2wwaA1 GLN 362 HG2 -0.01 -0.12 0.10 -0.04 2.40 2.33 2wwaA1 GLN 362 HG3 -0.02 0.06 0.05 -0.04 2.39 2.43 2wwaA1 GLN 362 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2wwaA1 GLN 362 HE22 -0.02 0.01 0.04 -0.04 7.69 7.68 2wwaA1 GLN 363 H 0.02 0.13 -0.28 -0.55 8.47 7.80 2wwaA1 GLN 363 HA 0.02 0.24 0.86 -0.75 4.36 4.73 2wwaA1 GLN 363 HB2 0.05 0.04 0.11 -0.04 2.15 2.31 2wwaA1 GLN 363 HB3 0.06 -0.19 0.04 -0.04 2.02 1.89 2wwaA1 GLN 363 HG2 0.02 0.07 0.01 -0.04 2.40 2.46 2wwaA1 GLN 363 HG3 0.02 -0.04 -0.25 -0.04 2.39 2.07 2wwaA1 GLN 363 HE21 0.01 0.13 -0.01 -0.04 6.97 7.07 2wwaA1 GLN 363 HE22 0.02 -0.07 -0.02 -0.04 7.69 7.58 2wwaA1 PRO 364 HA 0.03 0.18 0.65 -0.51 4.44 4.80 2wwaA1 PRO 364 HB2 0.02 0.02 -0.06 -0.04 2.28 2.22 2wwaA1 PRO 364 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 2wwaA1 PRO 364 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 2wwaA1 PRO 364 HG3 -0.03 0.15 -0.06 -0.04 2.03 2.05 2wwaA1 PRO 364 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 2wwaA1 PRO 364 HD3 0.00 0.28 -0.30 -0.04 3.65 3.60 2wwaA1 LEU 365 H 0.06 0.17 -0.05 -0.55 8.37 8.00 2wwaA1 LEU 365 HA 0.07 0.11 0.43 -0.75 4.35 4.21 2wwaA1 LEU 365 HB2 0.05 0.01 0.10 -0.04 1.64 1.76 2wwaA1 LEU 365 HB3 0.06 0.06 0.00 -0.04 1.64 1.71 2wwaA1 LEU 365 HG 0.04 0.01 0.04 -0.04 1.64 1.68 2wwaA1 LEU 365 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2wwaA1 LEU 365 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2wwaA1 THR 366 H 0.09 0.11 -0.19 -0.55 8.28 7.74 2wwaA1 THR 366 HA 0.06 0.11 0.45 -0.75 4.39 4.26 2wwaA1 THR 366 HB 0.06 -0.02 0.06 -0.04 4.32 4.37 2wwaA1 THR 366 HG23 0.08 0.02 -0.10 -0.04 1.22 1.18 2wwaA1 PHE 367 H 0.25 0.08 -0.52 -0.55 8.34 7.60 2wwaA1 PHE 367 HA 0.14 0.12 0.49 -0.75 4.62 4.62 2wwaA1 PHE 367 HB2 0.06 0.10 0.15 -0.04 3.15 3.42 2wwaA1 PHE 367 HB3 0.05 0.14 0.13 -0.04 3.06 3.34 2wwaA1 PHE 367 HD2 0.06 0.02 -0.07 -0.04 7.28 7.25 2wwaA1 PHE 367 HE2 0.05 -0.01 -0.00 -0.04 7.38 7.38 2wwaA1 PHE 367 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 2wwaA1 ILE 368 H 0.21 0.34 -0.13 -0.55 8.25 8.13 2wwaA1 ILE 368 HA 0.14 0.04 0.41 -0.75 4.18 4.02 2wwaA1 ILE 368 HB 0.10 0.10 0.18 -0.04 1.89 2.23 2wwaA1 ILE 368 HG12 0.14 -0.03 0.04 -0.04 1.49 1.60 2wwaA1 ILE 368 HG13 0.20 0.11 0.12 -0.04 1.21 1.60 2wwaA1 ILE 368 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 2wwaA1 ILE 368 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.87 2wwaA1 THR 369 H 0.08 0.37 -0.13 -0.55 8.28 8.05 2wwaA1 THR 369 HA 0.05 0.01 0.41 -0.75 4.39 4.10 2wwaA1 THR 369 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 2wwaA1 THR 369 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 2wwaA1 TYR 370 H 0.11 0.34 -0.28 -0.55 8.29 7.91 2wwaA1 TYR 370 HA -0.05 0.06 0.54 -0.75 4.56 4.35 2wwaA1 TYR 370 HB2 -0.09 0.30 0.21 -0.04 3.06 3.44 2wwaA1 TYR 370 HB3 -0.20 0.01 0.19 -0.04 2.98 2.94 2wwaA1 TYR 370 HD2 -0.12 -0.06 0.08 -0.04 7.15 7.01 2wwaA1 TYR 370 HE2 0.03 -0.04 0.00 -0.04 6.85 6.80 2wwaA1 SER 371 H -0.13 0.48 -0.11 -0.55 8.46 8.15 2wwaA1 SER 371 HA -0.34 0.03 0.36 -0.75 4.49 3.79 2wwaA1 SER 371 HB2 -0.07 0.08 0.15 -0.04 3.95 4.07 2wwaA1 SER 371 HB3 -0.10 -0.06 0.03 -0.04 3.93 3.75 2wwaA1 ALA 372 H -0.01 0.51 -0.16 -0.55 8.40 8.20 2wwaA1 ALA 372 HA -0.02 0.00 0.39 -0.75 4.34 3.96 2wwaA1 ALA 372 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2wwaA1 PHE 373 H 0.13 0.53 -0.19 -0.55 8.34 8.26 2wwaA1 PHE 373 HA -0.07 -0.00 0.39 -0.75 4.62 4.18 2wwaA1 PHE 373 HB2 -0.09 0.16 0.16 -0.04 3.15 3.34 2wwaA1 PHE 373 HB3 -0.02 0.11 0.12 -0.04 3.06 3.23 2wwaA1 PHE 373 HD2 -0.13 0.03 -0.10 -0.04 7.28 7.04 2wwaA1 PHE 373 HE2 -0.19 -0.01 -0.01 -0.04 7.38 7.13 2wwaA1 PHE 373 HZ 0.02 -0.03 -0.00 -0.04 7.32 7.26 2wwaA1 ILE 374 H 0.05 0.48 -0.13 -0.55 8.25 8.10 2wwaA1 ILE 374 HA 0.15 0.04 0.38 -0.75 4.18 4.00 2wwaA1 ILE 374 HB 0.07 -0.08 0.09 -0.04 1.89 1.93 2wwaA1 ILE 374 HG12 -0.19 0.18 0.15 -0.04 1.49 1.59 2wwaA1 ILE 374 HG13 -0.10 -0.03 -0.19 -0.04 1.21 0.86 2wwaA1 ILE 374 HG23 0.17 0.04 0.05 -0.04 0.93 1.15 2wwaA1 ILE 374 HD13 -0.44 -0.03 0.01 -0.04 0.88 0.38 2wwaA1 LEU 375 H -0.04 0.38 -0.30 -0.55 8.37 7.87 2wwaA1 LEU 375 HA -0.00 0.06 0.70 -0.75 4.35 4.35 2wwaA1 LEU 375 HB2 -0.03 0.18 0.16 -0.04 1.64 1.91 2wwaA1 LEU 375 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 2wwaA1 LEU 375 HG -0.01 0.01 0.14 -0.04 1.64 1.73 2wwaA1 LEU 375 HD13 -0.05 0.02 -0.14 -0.04 0.93 0.72 2wwaA1 LEU 375 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2wwaA1 VAL 376 H -0.11 0.44 -0.09 -0.55 8.24 7.94 2wwaA1 VAL 376 HA -0.05 0.04 0.49 -0.75 4.13 3.86 2wwaA1 VAL 376 HB -0.39 0.18 0.22 -0.04 2.12 2.09 2wwaA1 VAL 376 HG13 -0.25 -0.02 -0.06 -0.04 0.97 0.60 2wwaA1 VAL 376 HG23 -0.11 0.04 0.07 -0.04 0.95 0.90 2wwaA1 THR 377 H -0.12 0.46 -0.07 -0.55 8.28 8.01 2wwaA1 THR 377 HA -0.06 0.04 0.56 -0.75 4.39 4.18 2wwaA1 THR 377 HB 0.14 0.08 0.12 -0.04 4.32 4.62 2wwaA1 THR 377 HG23 0.26 -0.01 0.05 -0.04 1.22 1.48 2wwaA1 GLY 378 H 0.06 0.22 -0.55 -0.55 8.43 7.62 2wwaA1 GLY 378 HA2 0.19 0.01 0.50 -0.51 4.01 4.20 2wwaA1 GLY 378 HA3 0.09 0.20 0.43 -0.51 4.01 4.21 2wwaA1 ILE 379 H 0.09 0.23 -0.44 -0.55 8.25 7.58 2wwaA1 ILE 379 HA 0.07 0.17 0.89 -0.75 4.18 4.56 2wwaA1 ILE 379 HB 0.04 -0.08 0.09 -0.04 1.89 1.90 2wwaA1 ILE 379 HG12 0.04 0.14 0.18 -0.04 1.49 1.80 2wwaA1 ILE 379 HG13 0.08 0.03 -0.14 -0.04 1.21 1.14 2wwaA1 ILE 379 HG23 0.03 0.08 -0.11 -0.04 0.93 0.89 2wwaA1 ILE 379 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2wwaA1 TRP 380 H 0.20 0.17 -0.23 -0.55 7.97 7.56 2wwaA1 TRP 380 HA -0.10 0.09 0.51 -0.75 4.62 4.37 2wwaA1 TRP 380 HB2 -0.22 0.14 0.20 -0.04 3.23 3.31 2wwaA1 TRP 380 HB3 -0.39 0.10 0.24 -0.04 3.23 3.14 2wwaA1 TRP 380 HD1 -1.84 0.00 -0.12 -0.04 7.22 5.23 2wwaA1 TRP 380 HE1 -0.27 -0.02 -0.05 -0.04 10.20 9.82 2wwaA1 TRP 380 HE3 -0.12 0.02 0.04 -0.04 7.59 7.49 2wwaA1 TRP 380 HZ2 -0.06 -0.01 -0.00 -0.04 7.44 7.33 2wwaA1 TRP 380 HZ3 -0.06 -0.00 0.01 -0.04 7.13 7.04 2wwaA1 TRP 380 HH2 -0.04 0.01 0.01 -0.04 7.19 7.13 2wwaA1 PHE 381 H 0.28 0.40 -0.09 -0.55 8.34 8.37 2wwaA1 PHE 381 HA 0.06 0.11 0.40 -0.75 4.62 4.43 2wwaA1 PHE 381 HB2 0.25 0.16 0.10 -0.04 3.15 3.62 2wwaA1 PHE 381 HB3 0.42 -0.04 0.12 -0.04 3.06 3.51 2wwaA1 PHE 381 HD2 0.21 0.06 -0.03 -0.04 7.28 7.47 2wwaA1 PHE 381 HE2 0.17 0.03 -0.12 -0.04 7.38 7.42 2wwaA1 PHE 381 HZ 0.15 -0.01 -0.03 -0.04 7.32 7.39 2wwaA1 ALA 382 H 0.16 0.12 -0.66 -0.55 8.40 7.47 2wwaA1 ALA 382 HA 0.14 0.09 0.57 -0.75 4.34 4.40 2wwaA1 ALA 382 HB3 0.07 0.09 0.11 -0.04 1.41 1.63 2wwaA1 ASP 383 H -0.01 0.39 -0.26 -0.55 8.40 7.97 2wwaA1 ASP 383 HA 0.01 0.07 0.64 -0.75 4.63 4.60 2wwaA1 ASP 383 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.71 2wwaA1 ASP 383 HB3 -0.04 0.01 0.08 -0.04 2.70 2.70 2wwaA1 LYS 384 H 0.01 0.12 -0.30 -0.55 8.42 7.69 2wwaA1 LYS 384 HA -0.11 0.19 0.74 -0.75 4.32 4.39 2wwaA1 LYS 384 HB2 0.22 0.01 0.04 -0.04 1.87 2.09 2wwaA1 LYS 384 HB3 0.03 0.03 0.09 -0.04 1.79 1.91 2wwaA1 LYS 384 HG2 -0.41 0.09 -0.02 -0.04 1.46 1.08 2wwaA1 LYS 384 HG3 -0.17 0.02 -0.06 -0.04 1.46 1.22 2wwaA1 LYS 384 HD2 -0.32 0.03 -0.06 -0.04 1.69 1.30 2wwaA1 LYS 384 HD3 -0.50 -0.07 -0.17 -0.04 1.68 0.89 2wwaA1 LYS 384 HE2 -2.51 -0.01 -0.05 -0.04 2.99 0.37 2wwaA1 LYS 384 HE3 -0.77 -0.07 -0.17 -0.04 2.99 1.94 2wwaA1 TRP 385 H 0.31 0.21 -0.37 -0.55 7.97 7.58 2wwaA1 TRP 385 HA -0.02 0.08 0.45 -0.75 4.62 4.39 2wwaA1 TRP 385 HB2 0.08 0.13 0.16 -0.04 3.23 3.56 2wwaA1 TRP 385 HB3 0.01 0.11 0.07 -0.04 3.23 3.38 2wwaA1 TRP 385 HD1 -0.04 -0.00 -0.10 -0.04 7.22 7.04 2wwaA1 TRP 385 HE1 -0.06 -0.06 0.03 -0.04 10.20 10.06 2wwaA1 TRP 385 HE3 0.19 0.03 -0.03 -0.04 7.59 7.74 2wwaA1 TRP 385 HZ2 -0.08 -0.04 0.02 -0.04 7.44 7.30 2wwaA1 TRP 385 HZ3 0.21 -0.01 -0.03 -0.04 7.13 7.26 2wwaA1 TRP 385 HH2 -0.03 -0.04 -0.01 -0.04 7.19 7.07 2wwaA1 GLN 386 H 0.11 0.19 -0.26 -0.55 8.47 7.97 2wwaA1 GLN 386 HA -0.04 0.07 0.39 -0.75 4.36 4.02 2wwaA1 GLN 386 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 2wwaA1 GLN 386 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2wwaA1 GLN 386 HG2 -0.03 -0.03 -0.11 -0.04 2.40 2.19 2wwaA1 GLN 386 HG3 -0.01 -0.07 0.08 -0.04 2.39 2.35 2wwaA1 GLN 386 HE21 -0.00 0.04 0.04 -0.04 6.97 7.00 2wwaA1 GLN 386 HE22 -0.01 -0.14 0.05 -0.04 7.69 7.55 2wwaA1 ALA 387 H -0.07 0.25 -0.42 -0.55 8.40 7.62 2wwaA1 ALA 387 HA -0.08 -0.06 0.40 -0.75 4.34 3.85 2wwaA1 ALA 387 HB3 -0.09 0.04 0.14 -0.04 1.41 1.46 2wwaA1 ILE 388 H -0.24 0.43 -0.37 -0.55 8.25 7.52 2wwaA1 ILE 388 HA -0.43 -0.01 0.60 -0.75 4.18 3.58 2wwaA1 ILE 388 HB -0.49 0.10 0.19 -0.04 1.89 1.65 2wwaA1 ILE 388 HG12 -0.24 -0.04 -0.08 -0.04 1.49 1.09 2wwaA1 ILE 388 HG13 -0.17 0.02 -0.07 -0.04 1.21 0.94 2wwaA1 ILE 388 HG23 -1.45 -0.05 -0.09 -0.04 0.93 -0.70 2wwaA1 ILE 388 HD13 -0.12 -0.03 0.01 -0.04 0.88 0.70 2wwaA1 SER 389 H -0.28 0.15 0.11 -0.55 8.46 7.90 2wwaA1 SER 389 HA -0.20 -0.06 0.27 -0.75 4.49 3.75 2wwaA1 SER 389 HB2 -0.19 0.01 0.17 -0.04 3.95 3.89 2wwaA1 SER 389 HB3 -0.16 -0.12 0.08 -0.04 3.93 3.69 2wwaA1 GLY 390 H -0.29 0.04 0.14 -0.55 8.43 7.77 2wwaA1 GLY 390 HA2 -0.19 -0.00 0.33 -0.51 4.01 3.64 2wwaA1 GLY 390 HA3 -0.31 0.18 0.59 -0.51 4.01 3.96 2wwaA1 SER 391 H -0.04 0.18 0.08 -0.55 8.46 8.13 2wwaA1 SER 391 HA -0.02 0.07 0.78 -0.75 4.49 4.57 2wwaA1 SER 391 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2wwaA1 SER 391 HB3 0.01 -0.00 0.09 -0.04 3.93 3.99 2wwaA1 SER 392 H -0.06 0.20 -0.24 -0.55 8.46 7.81 2wwaA1 SER 392 HA -0.07 0.29 0.37 -0.75 4.49 4.33 2wwaA1 SER 392 HB2 -0.08 0.15 -0.00 -0.04 3.95 3.97 2wwaA1 SER 392 HB3 -0.04 -0.26 0.07 -0.04 3.93 3.65 2wwaA1 ALA 393 H -0.03 0.27 0.19 -0.55 8.40 8.29 2wwaA1 ALA 393 HA -0.01 0.13 0.47 -0.75 4.34 4.17 2wwaA1 ALA 393 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2wwaA1 ARG 394 H -0.02 0.13 -0.03 -0.55 8.46 7.99 2wwaA1 ARG 394 HA -0.00 0.14 0.46 -0.75 4.34 4.19 2wwaA1 ARG 394 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 2wwaA1 ARG 394 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.81 2wwaA1 ARG 394 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.64 2wwaA1 ARG 394 HG3 -0.00 -0.01 -0.21 -0.04 1.67 1.40 2wwaA1 ARG 394 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 2wwaA1 ARG 394 HD3 0.00 -0.05 0.06 -0.04 3.22 3.19 2wwaA1 ASP 395 H -0.01 0.07 -0.21 -0.55 8.40 7.70 2wwaA1 ASP 395 HA 0.01 0.11 0.16 -0.75 4.63 4.16 2wwaA1 ASP 395 HB2 -0.00 0.00 0.06 -0.04 2.71 2.73 2wwaA1 ASP 395 HB3 0.01 0.05 -0.02 -0.04 2.70 2.69 2wwaA1 VAL 396 H 0.02 0.42 -0.16 -0.55 8.24 7.96 2wwaA1 VAL 396 HA 0.14 0.05 0.41 -0.75 4.13 3.98 2wwaA1 VAL 396 HB -0.01 0.17 0.02 -0.04 2.12 2.26 2wwaA1 VAL 396 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 2wwaA1 VAL 396 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 2wwaA1 ALA 397 H 0.01 0.31 -0.29 -0.55 8.40 7.89 2wwaA1 ALA 397 HA 0.00 -0.01 0.32 -0.75 4.34 3.89 2wwaA1 ALA 397 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 2wwaA1 LEU 398 H 0.03 0.45 -0.24 -0.55 8.37 8.06 2wwaA1 LEU 398 HA 0.03 0.02 0.42 -0.75 4.35 4.07 2wwaA1 LEU 398 HB2 0.02 0.07 0.12 -0.04 1.64 1.80 2wwaA1 LEU 398 HB3 0.02 0.08 0.09 -0.04 1.64 1.80 2wwaA1 LEU 398 HG 0.01 -0.01 -0.18 -0.04 1.64 1.43 2wwaA1 LEU 398 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2wwaA1 LEU 398 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2wwaA1 GLU 399 H 0.10 0.38 -0.26 -0.55 8.60 8.27 2wwaA1 GLU 399 HA 0.02 0.04 0.28 -0.75 4.29 3.88 2wwaA1 GLU 399 HB2 0.06 0.12 0.15 -0.04 2.09 2.38 2wwaA1 GLU 399 HB3 0.22 0.02 0.21 -0.04 1.99 2.40 2wwaA1 GLU 399 HG2 -0.17 -0.01 -0.21 -0.04 2.34 1.91 2wwaA1 GLU 399 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.25 2wwaA1 PHE 400 H 0.41 0.46 -0.01 -0.55 8.34 8.65 2wwaA1 PHE 400 HA -0.01 0.07 0.28 -0.75 4.62 4.21 2wwaA1 PHE 400 HB2 -0.01 0.07 0.08 -0.04 3.15 3.26 2wwaA1 PHE 400 HB3 -0.01 -0.03 -0.05 -0.04 3.06 2.93 2wwaA1 PHE 400 HD2 -0.01 0.06 0.07 -0.04 7.28 7.35 2wwaA1 PHE 400 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 2wwaA1 PHE 400 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2wwaA1 LYS 401 H 0.13 0.27 -0.42 -0.55 8.42 7.85 2wwaA1 LYS 401 HA 0.06 -0.04 0.38 -0.75 4.32 3.97 2wwaA1 LYS 401 HB2 0.05 -0.04 0.12 -0.04 1.87 1.96 2wwaA1 LYS 401 HB3 0.06 0.17 0.15 -0.04 1.79 2.12 2wwaA1 LYS 401 HG2 0.02 0.04 -0.19 -0.04 1.46 1.29 2wwaA1 LYS 401 HG3 0.02 -0.09 -0.03 -0.04 1.46 1.32 2wwaA1 LYS 401 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.55 2wwaA1 LYS 401 HD3 0.02 0.04 -0.04 -0.04 1.68 1.67 2wwaA1 LYS 401 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2wwaA1 LYS 401 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2wwaA1 ASP 402 H 0.02 0.41 -0.11 -0.55 8.40 8.18 2wwaA1 ASP 402 HA 0.01 0.11 0.77 -0.75 4.63 4.77 2wwaA1 ASP 402 HB2 -0.00 0.08 0.05 -0.04 2.71 2.80 2wwaA1 ASP 402 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.74 2wwaA1 GLN 403 H -0.02 0.28 -0.11 -0.55 8.47 8.07 2wwaA1 GLN 403 HA -0.05 0.11 0.59 -0.75 4.36 4.25 2wwaA1 GLN 403 HB2 -0.12 0.08 0.11 -0.04 2.15 2.18 2wwaA1 GLN 403 HB3 -0.15 -0.03 0.09 -0.04 2.02 1.89 2wwaA1 GLN 403 HG2 -0.24 -0.07 -0.06 -0.04 2.40 1.99 2wwaA1 GLN 403 HG3 -0.11 0.02 -0.12 -0.04 2.39 2.14 2wwaA1 GLN 403 HE21 -0.08 -0.03 0.01 -0.04 6.97 6.83 2wwaA1 GLN 403 HE22 -0.13 -0.02 -0.01 -0.04 7.69 7.49 2wwaA1 GLY 404 H -0.00 0.27 -0.33 -0.55 8.43 7.83 2wwaA1 GLY 404 HA2 -0.02 0.03 0.06 -0.51 4.01 3.57 2wwaA1 GLY 404 HA3 0.01 0.02 0.08 -0.51 4.01 3.62 2wwaA1 ILE 405 H 0.00 0.12 -0.26 -0.55 8.25 7.56 2wwaA1 ILE 405 HA 0.00 0.21 0.37 -0.75 4.18 4.01 2wwaA1 ILE 405 HB 0.00 0.03 0.09 -0.04 1.89 1.97 2wwaA1 ILE 405 HG12 0.01 -0.10 0.08 -0.04 1.49 1.44 2wwaA1 ILE 405 HG13 0.01 0.11 0.13 -0.04 1.21 1.42 2wwaA1 ILE 405 HG23 0.00 -0.02 0.00 -0.04 0.93 0.87 2wwaA1 ILE 405 HD13 0.01 -0.03 0.07 -0.04 0.88 0.88 2wwaA1 THR 406 H -0.01 0.31 -0.33 -0.55 8.28 7.70 2wwaA1 THR 406 HA -0.01 0.14 0.93 -0.75 4.39 4.70 2wwaA1 THR 406 HB -0.01 0.00 0.00 -0.04 4.32 4.27 2wwaA1 THR 406 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 2wwaA1 LEU 407 H -0.01 0.41 0.08 -0.55 8.37 8.31 2wwaA1 LEU 407 HA -0.03 0.07 0.63 -0.75 4.35 4.26 2wwaA1 LEU 407 HB2 -0.03 0.30 -0.53 -0.04 1.64 1.34 2wwaA1 LEU 407 HB3 -0.02 -0.02 -0.20 -0.04 1.64 1.36 2wwaA1 LEU 407 HG -0.03 -0.18 0.10 -0.04 1.64 1.48 2wwaA1 LEU 407 HD13 -0.05 0.01 0.10 -0.04 0.93 0.95 2wwaA1 LEU 407 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.73 2wwaA1 MET 408 H -0.02 0.09 0.07 -0.55 8.47 8.06 2wwaA1 MET 408 HA -0.02 -0.01 0.40 -0.75 4.52 4.13 2wwaA1 MET 408 HB2 -0.02 0.03 0.08 -0.04 2.15 2.20 2wwaA1 MET 408 HB3 -0.01 -0.06 -0.02 -0.04 2.03 1.90 2wwaA1 MET 408 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 2wwaA1 MET 408 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.51 2wwaA1 MET 408 HE3 -0.01 0.04 0.06 -0.04 2.10 2.14 2wwaA1 GLY 409 H -0.01 0.02 0.16 -0.55 8.43 8.06 2wwaA1 GLY 409 HA2 -0.01 0.01 0.25 -0.51 4.01 3.76 2wwaA1 GLY 409 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 2wwaA1 ARG 410 H -0.01 0.24 0.05 -0.55 8.46 8.18 2wwaA1 ARG 410 HA -0.01 0.05 0.22 -0.75 4.34 3.85 2wwaA1 ARG 410 HB2 -0.00 0.10 0.33 -0.04 1.90 2.28 2wwaA1 ARG 410 HB3 -0.01 0.12 0.34 -0.04 1.80 2.21 2wwaA1 ARG 410 HG2 -0.01 -0.03 -0.31 -0.04 1.67 1.28 2wwaA1 ARG 410 HG3 -0.00 -0.05 -0.11 -0.04 1.67 1.47 2wwaA1 ARG 410 HD2 -0.00 0.08 0.06 -0.04 3.22 3.31 2wwaA1 ARG 410 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 2wwaA1 ARG 411 H -0.00 0.24 0.21 -0.55 8.46 8.36 2wwaA1 ARG 411 HA -0.00 -0.08 0.30 -0.75 4.34 3.80 2wwaA1 ARG 411 HB2 -0.00 0.17 0.10 -0.04 1.90 2.12 2wwaA1 ARG 411 HB3 0.00 -0.00 0.17 -0.04 1.80 1.93 2wwaA1 ARG 411 HG2 -0.00 0.04 0.15 -0.04 1.67 1.81 2wwaA1 ARG 411 HG3 -0.00 -0.03 0.13 -0.04 1.67 1.72 2wwaA1 ARG 411 HD2 0.00 0.04 0.10 -0.04 3.22 3.33 2wwaA1 ARG 411 HD3 0.00 -0.06 0.08 -0.04 3.22 3.20 2wwaA1 GLU 412 H 0.01 0.29 0.20 -0.55 8.60 8.54 2wwaA1 GLU 412 HA 0.01 0.13 0.45 -0.75 4.29 4.13 2wwaA1 GLU 412 HB2 0.01 -0.22 0.19 -0.04 2.09 2.03 2wwaA1 GLU 412 HB3 0.00 0.15 0.07 -0.04 1.99 2.17 2wwaA1 GLU 412 HG2 0.00 0.01 -0.04 -0.04 2.34 2.28 2wwaA1 GLU 412 HG3 0.00 -0.04 -0.16 -0.04 2.34 2.10 2wwaA1 GLN 413 H 0.01 0.07 0.12 -0.55 8.47 8.12 2wwaA1 GLN 413 HA 0.02 -0.03 0.29 -0.75 4.36 3.88 2wwaA1 GLN 413 HB2 0.01 0.05 -0.05 -0.04 2.15 2.12 2wwaA1 GLN 413 HB3 0.01 0.00 0.17 -0.04 2.02 2.16 2wwaA1 GLN 413 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.33 2wwaA1 GLN 413 HG3 0.00 0.03 0.02 -0.04 2.39 2.41 2wwaA1 GLN 413 HE21 0.00 0.02 0.03 -0.04 6.97 6.99 2wwaA1 GLN 413 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 2wwaA1 ASN 414 H 0.02 0.17 0.20 -0.55 8.53 8.36 2wwaA1 ASN 414 HA 0.01 0.26 0.63 -0.75 4.76 4.90 2wwaA1 ASN 414 HB2 -0.01 -0.11 0.18 -0.04 2.88 2.90 2wwaA1 ASN 414 HB3 0.06 0.20 0.02 -0.04 2.79 3.03 2wwaA1 ASN 414 HD21 0.09 0.02 -0.22 -0.04 7.03 6.88 2wwaA1 ASN 414 HD22 0.16 0.10 -0.22 -0.04 7.74 7.74 2wwaA1 VAL 415 H -0.03 0.24 0.13 -0.55 8.24 8.03 2wwaA1 VAL 415 HA -0.01 0.19 0.75 -0.75 4.13 4.32 2wwaA1 VAL 415 HB -0.02 0.05 0.02 -0.04 2.12 2.13 2wwaA1 VAL 415 HG13 -0.00 0.05 0.04 -0.04 0.97 1.02 2wwaA1 VAL 415 HG23 -0.02 0.04 0.02 -0.04 0.95 0.94 2wwaA1 ALA 416 H -0.02 0.09 -0.25 -0.55 8.40 7.68 2wwaA1 ALA 416 HA -0.05 0.12 0.11 -0.75 4.34 3.77 2wwaA1 ALA 416 HB3 -0.04 0.03 0.03 -0.04 1.41 1.40 2wwaA1 LYS 417 H -0.00 0.12 -0.16 -0.55 8.42 7.82 2wwaA1 LYS 417 HA -0.00 0.13 0.47 -0.75 4.32 4.16 2wwaA1 LYS 417 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 2wwaA1 LYS 417 HB3 0.00 0.01 0.02 -0.04 1.79 1.79 2wwaA1 LYS 417 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2wwaA1 LYS 417 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2wwaA1 LYS 417 HD2 0.00 -0.02 -0.37 -0.04 1.69 1.26 2wwaA1 LYS 417 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 2wwaA1 LYS 417 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 2wwaA1 LYS 417 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2wwaA1 GLU 418 H -0.00 0.21 -0.22 -0.55 8.60 8.04 2wwaA1 GLU 418 HA 0.00 0.10 0.40 -0.75 4.29 4.04 2wwaA1 GLU 418 HB2 0.00 -0.06 0.09 -0.04 2.09 2.09 2wwaA1 GLU 418 HB3 0.00 0.12 0.03 -0.04 1.99 2.10 2wwaA1 GLU 418 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 2wwaA1 GLU 418 HG3 0.00 0.01 0.12 -0.04 2.34 2.44 2wwaA1 LEU 419 H -0.00 0.28 -0.38 -0.55 8.37 7.72 2wwaA1 LEU 419 HA 0.01 0.14 0.87 -0.75 4.35 4.61 2wwaA1 LEU 419 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.62 2wwaA1 LEU 419 HB3 0.01 -0.03 0.15 -0.04 1.64 1.73 2wwaA1 LEU 419 HG 0.00 0.08 -0.08 -0.04 1.64 1.60 2wwaA1 LEU 419 HD13 0.02 0.02 -0.09 -0.04 0.93 0.83 2wwaA1 LEU 419 HD23 0.02 0.04 -0.03 -0.04 0.89 0.89 2wwaA1 ASN 420 H -0.00 0.29 -0.33 -0.55 8.53 7.94 2wwaA1 ASN 420 HA -0.00 0.07 0.78 -0.75 4.76 4.85 2wwaA1 ASN 420 HB2 -0.01 0.13 0.15 -0.04 2.88 3.11 2wwaA1 ASN 420 HB3 -0.00 0.10 0.14 -0.04 2.79 2.99 2wwaA1 ASN 420 HD21 -0.00 -0.06 0.05 -0.04 7.03 6.97 2wwaA1 ASN 420 HD22 -0.01 0.01 0.12 -0.04 7.74 7.82 2wwaA1 LYS 421 H 0.00 0.09 -0.30 -0.55 8.42 7.66 2wwaA1 LYS 421 HA 0.00 0.12 0.68 -0.75 4.32 4.37 2wwaA1 LYS 421 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 2wwaA1 LYS 421 HB3 0.00 0.17 0.06 -0.04 1.79 1.98 2wwaA1 LYS 421 HG2 0.00 0.01 -0.16 -0.04 1.46 1.27 2wwaA1 LYS 421 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2wwaA1 LYS 421 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 2wwaA1 LYS 421 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 2wwaA1 LYS 421 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2wwaA1 LYS 421 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2wwaA1 VAL 422 H 0.00 -0.01 -0.31 -0.55 8.24 7.36 2wwaA1 VAL 422 HA 0.00 0.13 0.32 -0.75 4.13 3.83 2wwaA1 VAL 422 HB 0.01 0.02 0.12 -0.04 2.12 2.23 2wwaA1 VAL 422 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 2wwaA1 VAL 422 HG23 0.01 0.04 0.07 -0.04 0.95 1.03 2wwaA1 ILE 423 H 0.00 0.42 -0.02 -0.55 8.25 8.11 2wwaA1 ILE 423 HA 0.01 0.06 0.31 -0.75 4.18 3.80 2wwaA1 ILE 423 HB 0.01 0.11 0.20 -0.04 1.89 2.16 2wwaA1 ILE 423 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 2wwaA1 ILE 423 HG13 0.01 -0.00 0.12 -0.04 1.21 1.30 2wwaA1 ILE 423 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2wwaA1 ILE 423 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 2wwaA1 PRO 424 HA 0.02 0.08 0.32 -0.51 4.44 4.35 2wwaA1 PRO 424 HB2 0.00 0.03 0.03 -0.04 2.28 2.31 2wwaA1 PRO 424 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 2wwaA1 PRO 424 HG2 0.00 0.10 -0.08 -0.04 2.03 2.01 2wwaA1 PRO 424 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2wwaA1 PRO 424 HD2 0.00 0.07 -0.53 -0.04 3.68 3.18 2wwaA1 PRO 424 HD3 0.00 0.10 0.10 -0.04 3.65 3.81 2wwaA1 ILE 425 H 0.01 0.33 -0.46 -0.55 8.25 7.57 2wwaA1 ILE 425 HA 0.01 0.09 0.70 -0.75 4.18 4.22 2wwaA1 ILE 425 HB 0.00 0.01 0.00 -0.04 1.89 1.86 2wwaA1 ILE 425 HG12 0.00 -0.01 0.09 -0.04 1.49 1.53 2wwaA1 ILE 425 HG13 0.00 -0.05 0.12 -0.04 1.21 1.25 2wwaA1 ILE 425 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 2wwaA1 ILE 425 HD13 0.00 0.01 0.03 -0.04 0.88 0.87 2wwaA1 ALA 426 H 0.01 0.27 -0.29 -0.55 8.40 7.84 2wwaA1 ALA 426 HA -0.00 0.13 0.77 -0.75 4.34 4.48 2wwaA1 ALA 426 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 2wwaA1 ALA 427 H 0.01 0.08 -0.15 -0.55 8.40 7.80 2wwaA1 ALA 427 HA 0.01 0.15 0.53 -0.75 4.34 4.28 2wwaA1 ALA 427 HB3 0.04 0.05 0.07 -0.04 1.41 1.54 2wwaA1 VAL 428 H 0.02 0.21 -0.06 -0.55 8.24 7.86 2wwaA1 VAL 428 HA 0.03 0.10 0.39 -0.75 4.13 3.90 2wwaA1 VAL 428 HB 0.01 0.02 0.08 -0.04 2.12 2.19 2wwaA1 VAL 428 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 2wwaA1 VAL 428 HG23 0.02 0.04 0.04 -0.04 0.95 1.00 2wwaA1 THR 429 H 0.01 0.17 -0.33 -0.55 8.28 7.57 2wwaA1 THR 429 HA 0.01 0.10 0.41 -0.75 4.39 4.16 2wwaA1 THR 429 HB 0.00 0.03 0.03 -0.04 4.32 4.35 2wwaA1 THR 429 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 2wwaA1 GLY 430 H -0.00 0.17 -0.85 -0.55 8.43 7.21 2wwaA1 GLY 430 HA2 -0.02 0.05 0.53 -0.51 4.01 4.07 2wwaA1 GLY 430 HA3 -0.02 0.25 0.35 -0.51 4.01 4.08 2wwaA1 ALA 431 H -0.00 0.34 -0.42 -0.55 8.40 7.77 2wwaA1 ALA 431 HA -0.03 0.07 0.83 -0.75 4.34 4.45 2wwaA1 ALA 431 HB3 -0.00 0.05 0.16 -0.04 1.41 1.57 2wwaA1 SER 432 H -0.00 0.20 -0.29 -0.55 8.46 7.83 2wwaA1 SER 432 HA 0.01 0.20 0.81 -0.75 4.49 4.76 2wwaA1 SER 432 HB2 0.01 0.13 0.02 -0.04 3.95 4.07 2wwaA1 SER 432 HB3 0.00 0.08 0.09 -0.04 3.93 4.06 2wwaA1 VAL 433 H -0.01 0.14 0.01 -0.55 8.24 7.83 2wwaA1 VAL 433 HA -0.01 0.17 0.73 -0.75 4.13 4.27 2wwaA1 VAL 433 HB -0.01 0.09 0.07 -0.04 2.12 2.23 2wwaA1 VAL 433 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.90 2wwaA1 VAL 433 HG23 -0.01 0.00 0.06 -0.04 0.95 0.96 2wwaA1 LEU 434 H -0.02 0.03 -0.28 -0.55 8.37 7.55 2wwaA1 LEU 434 HA -0.03 0.14 0.61 -0.75 4.35 4.32 2wwaA1 LEU 434 HB2 -0.04 0.20 0.09 -0.04 1.64 1.86 2wwaA1 LEU 434 HB3 -0.03 0.01 0.05 -0.04 1.64 1.63 2wwaA1 LEU 434 HG -0.05 -0.02 -0.14 -0.04 1.64 1.39 2wwaA1 LEU 434 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.87 2wwaA1 LEU 434 HD23 -0.07 0.03 -0.07 -0.04 0.89 0.74 2wwaA1 SER 435 H -0.01 0.15 -0.44 -0.55 8.46 7.62 2wwaA1 SER 435 HA -0.02 0.09 0.49 -0.75 4.49 4.29 2wwaA1 SER 435 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2wwaA1 SER 435 HB3 0.04 0.04 0.09 -0.04 3.93 4.05 2wwaA1 LEU 436 H -0.03 0.01 -0.77 -0.55 8.37 7.04 2wwaA1 LEU 436 HA -0.06 0.15 0.61 -0.75 4.35 4.29 2wwaA1 LEU 436 HB2 -0.02 0.22 0.15 -0.04 1.64 1.95 2wwaA1 LEU 436 HB3 -0.01 0.07 0.07 -0.04 1.64 1.72 2wwaA1 LEU 436 HG 0.00 -0.04 -0.09 -0.04 1.64 1.47 2wwaA1 LEU 436 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.92 2wwaA1 LEU 436 HD23 0.01 0.01 0.00 -0.04 0.89 0.86 2wwaA1 ILE 437 H -0.03 0.23 -0.35 -0.55 8.25 7.56 2wwaA1 ILE 437 HA -0.00 0.11 0.46 -0.75 4.18 3.99 2wwaA1 ILE 437 HB -0.01 0.18 0.13 -0.04 1.89 2.15 2wwaA1 ILE 437 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 2wwaA1 ILE 437 HG13 0.01 -0.01 0.03 -0.04 1.21 1.20 2wwaA1 ILE 437 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.83 2wwaA1 ILE 437 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 2wwaA1 THR 438 H -0.04 0.30 -0.24 -0.55 8.28 7.75 2wwaA1 THR 438 HA -0.04 0.07 0.54 -0.75 4.39 4.20 2wwaA1 THR 438 HB -0.08 0.07 0.09 -0.04 4.32 4.36 2wwaA1 THR 438 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.11 2wwaA1 VAL 439 H -0.07 0.25 -0.36 -0.55 8.24 7.51 2wwaA1 VAL 439 HA 0.01 0.06 0.40 -0.75 4.13 3.85 2wwaA1 VAL 439 HB -0.28 0.06 0.05 -0.04 2.12 1.91 2wwaA1 VAL 439 HG13 -0.17 0.01 0.03 -0.04 0.97 0.80 2wwaA1 VAL 439 HG23 -0.31 -0.01 -0.03 -0.04 0.95 0.56 2wwaA1 ILE 440 H 0.00 0.29 -0.30 -0.55 8.25 7.69 2wwaA1 ILE 440 HA 0.13 0.07 0.41 -0.75 4.18 4.03 2wwaA1 ILE 440 HB 0.05 0.14 0.12 -0.04 1.89 2.15 2wwaA1 ILE 440 HG12 0.08 -0.02 0.07 -0.04 1.49 1.58 2wwaA1 ILE 440 HG13 0.16 -0.01 0.06 -0.04 1.21 1.38 2wwaA1 ILE 440 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 2wwaA1 ILE 440 HD13 0.07 -0.00 -0.00 -0.04 0.88 0.90 2wwaA1 GLY 441 H 0.03 0.28 -0.42 -0.55 8.43 7.77 2wwaA1 GLY 441 HA2 0.04 0.05 0.60 -0.51 4.01 4.19 2wwaA1 GLY 441 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 2wwaA1 GLU 442 H 0.06 0.29 -0.16 -0.55 8.60 8.24 2wwaA1 GLU 442 HA 0.09 0.23 0.50 -0.75 4.29 4.36 2wwaA1 GLU 442 HB2 0.13 0.08 0.16 -0.04 2.09 2.43 2wwaA1 GLU 442 HB3 0.17 -0.09 0.00 -0.04 1.99 2.03 2wwaA1 GLU 442 HG2 0.11 -0.05 -0.09 -0.04 2.34 2.27 2wwaA1 GLU 442 HG3 0.05 0.18 -0.00 -0.04 2.34 2.52 2wwaA1 SER 443 H 0.13 0.23 -0.37 -0.55 8.46 7.90 2wwaA1 SER 443 HA 0.23 -0.03 0.31 -0.75 4.49 4.25 2wwaA1 SER 443 HB2 0.17 0.15 0.04 -0.04 3.95 4.28 2wwaA1 SER 443 HB3 0.25 -0.07 0.00 -0.04 3.93 4.08 2wwaA1 LEU 444 H 0.09 0.25 -0.37 -0.55 8.37 7.79 2wwaA1 LEU 444 HA 0.05 -0.04 0.46 -0.75 4.35 4.07 2wwaA1 LEU 444 HB2 0.05 0.22 0.08 -0.04 1.64 1.94 2wwaA1 LEU 444 HB3 0.04 -0.11 0.04 -0.04 1.64 1.57 2wwaA1 LEU 444 HG 0.06 0.17 0.13 -0.04 1.64 1.96 2wwaA1 LEU 444 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2wwaA1 LEU 444 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.84 2wwaA1 GLY 445 H 0.08 0.41 -0.19 -0.55 8.43 8.18 2wwaA1 GLY 445 HA2 0.09 -0.01 0.14 -0.51 4.01 3.72 2wwaA1 GLY 445 HA3 0.06 0.14 0.69 -0.51 4.01 4.40 2wwaA1 LEU 446 H 0.08 0.27 0.10 -0.55 8.37 8.27 2wwaA1 LEU 446 HA 0.05 -0.03 0.29 -0.75 4.35 3.90 2wwaA1 LEU 446 HB2 0.03 0.08 -0.23 -0.04 1.64 1.49 2wwaA1 LEU 446 HB3 0.05 0.09 0.28 -0.04 1.64 2.01 2wwaA1 LEU 446 HG 0.02 -0.12 -0.33 -0.04 1.64 1.17 2wwaA1 LEU 446 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.79 2wwaA1 LEU 446 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 2wwaA1 LYS 447 H 0.02 0.33 0.06 -0.55 8.42 8.28 2wwaA1 LYS 447 HA 0.09 0.01 0.49 -0.75 4.32 4.15 2wwaA1 LYS 447 HB2 0.16 0.02 -0.72 -0.04 1.87 1.28 2wwaA1 LYS 447 HB3 0.10 -0.00 -0.17 -0.04 1.79 1.67 2wwaA1 LYS 447 HG2 0.24 0.19 -0.01 -0.04 1.46 1.84 2wwaA1 LYS 447 HG3 0.16 -0.36 -0.07 -0.04 1.46 1.15 2wwaA1 LYS 447 HD2 0.16 0.12 0.05 -0.04 1.69 1.98 2wwaA1 LYS 447 HD3 0.19 0.31 -0.24 -0.04 1.68 1.90 2wwaA1 LYS 447 HE2 0.23 0.19 0.08 -0.04 2.99 3.45 2wwaA1 LYS 447 HE3 0.17 -0.37 -0.05 -0.04 2.99 2.70 2wwaA1 GLY 448 H 0.07 0.05 0.04 -0.55 8.43 8.05 2wwaA1 GLY 448 HA2 0.10 -0.10 0.26 -0.51 4.01 3.76 2wwaA1 GLY 448 HA3 0.01 0.25 0.49 -0.51 4.01 4.26 2wwaA1 LYS 449 H 0.05 -0.24 0.08 -0.55 8.42 7.75 2wwaA1 LYS 449 HA 0.04 0.01 0.28 -0.75 4.32 3.89 2wwaA1 LYS 449 HB2 0.02 -0.08 0.07 -0.04 1.87 1.84 2wwaA1 LYS 449 HB3 0.02 0.27 0.27 -0.04 1.79 2.31 2wwaA1 LYS 449 HG2 0.01 -0.11 0.01 -0.04 1.46 1.32 2wwaA1 LYS 449 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2wwaA1 LYS 449 HD2 -0.01 0.22 -0.17 -0.04 1.69 1.69 2wwaA1 LYS 449 HD3 -0.01 -0.08 -0.63 -0.04 1.68 0.92 2wwaA1 LYS 449 HE2 -0.00 -0.04 -0.12 -0.04 2.99 2.79 2wwaA1 LYS 449 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 2wwaA1 ALA 450 H 0.08 -0.16 0.03 -0.55 8.40 7.80 2wwaA1 ALA 450 HA 0.05 0.22 0.13 -0.75 4.34 3.98 2wwaA1 ALA 450 HB3 0.14 0.03 0.01 -0.04 1.41 1.55 2wwaA1 ALA 451 H 0.07 -0.03 -0.13 -0.55 8.40 7.77 2wwaA1 ALA 451 HA -0.07 0.23 0.75 -0.75 4.34 4.49 2wwaA1 ALA 451 HB3 -0.41 0.04 -0.02 -0.04 1.41 0.97 2wwaA1 GLY 452 H 0.03 -0.07 -0.48 -0.55 8.43 7.37 2wwaA1 GLY 452 HA2 0.03 0.24 0.62 -0.51 4.01 4.39 2wwaA1 GLY 452 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 2wwaA1 ILE 453 H 0.01 0.42 -0.12 -0.55 8.25 8.01 2wwaA1 ILE 453 HA 0.01 0.07 0.39 -0.75 4.18 3.90 2wwaA1 ILE 453 HB 0.01 0.08 0.09 -0.04 1.89 2.02 2wwaA1 ILE 453 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.32 2wwaA1 ILE 453 HG13 0.01 -0.04 0.03 -0.04 1.21 1.17 2wwaA1 ILE 453 HG23 0.01 0.04 -0.08 -0.04 0.93 0.86 2wwaA1 ILE 453 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 2wwaA1 VAL 454 H -0.01 0.14 -0.48 -0.55 8.24 7.34 2wwaA1 VAL 454 HA -0.01 0.09 0.16 -0.75 4.13 3.62 2wwaA1 VAL 454 HB -0.02 0.03 0.02 -0.04 2.12 2.10 2wwaA1 VAL 454 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.93 2wwaA1 VAL 454 HG23 -0.06 0.04 -0.13 -0.04 0.95 0.77 2wwaA1 VAL 455 H -0.01 0.30 -0.45 -0.55 8.24 7.53 2wwaA1 VAL 455 HA 0.01 0.11 0.53 -0.75 4.13 4.03 2wwaA1 VAL 455 HB -0.03 0.03 -0.03 -0.04 2.12 2.05 2wwaA1 VAL 455 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 2wwaA1 VAL 455 HG23 -0.02 0.00 0.05 -0.04 0.95 0.95 2wwaA1 GLY 456 H 0.01 0.27 -0.52 -0.55 8.43 7.65 2wwaA1 GLY 456 HA2 0.02 0.18 0.77 -0.51 4.01 4.46 2wwaA1 GLY 456 HA3 0.01 0.19 0.27 -0.51 4.01 3.97 2wwaA1 ILE 457 H 0.01 0.27 0.04 -0.55 8.25 8.03 2wwaA1 ILE 457 HA 0.03 0.21 0.88 -0.75 4.18 4.55 2wwaA1 ILE 457 HB 0.01 0.02 0.13 -0.04 1.89 2.00 2wwaA1 ILE 457 HG12 -0.00 0.02 -0.03 -0.04 1.49 1.44 2wwaA1 ILE 457 HG13 0.00 0.03 0.05 -0.04 1.21 1.24 2wwaA1 ILE 457 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 2wwaA1 ILE 457 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 2wwaA1 ALA 458 H 0.03 0.09 -0.13 -0.55 8.40 7.85 2wwaA1 ALA 458 HA 0.10 0.18 0.81 -0.75 4.34 4.68 2wwaA1 ALA 458 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 2wwaA1 GLY 459 H 0.05 -0.00 -0.56 -0.55 8.43 7.37 2wwaA1 GLY 459 HA2 0.07 0.12 0.73 -0.51 4.01 4.41 2wwaA1 GLY 459 HA3 0.06 0.34 0.30 -0.51 4.01 4.20 2wwaA1 GLY 460 H 0.06 -0.04 -0.65 -0.55 8.43 7.25 2wwaA1 GLY 460 HA2 0.01 0.16 0.69 -0.51 4.01 4.36 2wwaA1 GLY 460 HA3 0.04 0.21 0.26 -0.51 4.01 4.01 2wwaA1 PHE 461 H 0.15 -0.05 -0.45 -0.55 8.34 7.44 2wwaA1 PHE 461 HA -0.03 0.17 0.75 -0.75 4.62 4.75 2wwaA1 PHE 461 HB2 -0.01 0.23 0.14 -0.04 3.15 3.47 2wwaA1 PHE 461 HB3 -0.03 -0.00 0.09 -0.04 3.06 3.08 2wwaA1 PHE 461 HD2 -0.02 -0.00 -0.01 -0.04 7.28 7.21 2wwaA1 PHE 461 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 2wwaA1 PHE 461 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2wwaA1 SER 462 H 0.02 0.04 -0.46 -0.55 8.46 7.51 2wwaA1 SER 462 HA -0.18 0.11 0.54 -0.75 4.49 4.21 2wwaA1 SER 462 HB2 -0.09 0.20 0.16 -0.04 3.95 4.17 2wwaA1 SER 462 HB3 -0.20 0.05 0.01 -0.04 3.93 3.76 2wwaA1 LEU 463 H -0.10 0.15 -0.53 -0.55 8.37 7.34 2wwaA1 LEU 463 HA -0.16 0.05 0.35 -0.75 4.35 3.84 2wwaA1 LEU 463 HB2 -0.06 0.22 0.13 -0.04 1.64 1.89 2wwaA1 LEU 463 HB3 -0.07 0.11 -0.05 -0.04 1.64 1.59 2wwaA1 LEU 463 HG -0.08 -0.04 0.03 -0.04 1.64 1.51 2wwaA1 LEU 463 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 2wwaA1 LEU 463 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.69 2wwaA1 LEU 464 H -0.15 0.14 -0.58 -0.55 8.37 7.23 2wwaA1 LEU 464 HA -0.13 0.04 0.30 -0.75 4.35 3.80 2wwaA1 LEU 464 HB2 -0.10 0.16 0.16 -0.04 1.64 1.82 2wwaA1 LEU 464 HB3 -0.50 0.11 0.08 -0.04 1.64 1.29 2wwaA1 LEU 464 HG -0.19 -0.05 -0.12 -0.04 1.64 1.25 2wwaA1 LEU 464 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2wwaA1 LEU 464 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.75 2wwaA1 GLU 465 H -0.35 0.36 -0.38 -0.55 8.60 7.68 2wwaA1 GLU 465 HA -0.27 0.03 0.31 -0.75 4.29 3.60 2wwaA1 GLU 465 HB2 -0.25 0.11 0.13 -0.04 2.09 2.04 2wwaA1 GLU 465 HB3 -0.19 -0.03 -0.04 -0.04 1.99 1.69 2wwaA1 GLU 465 HG2 -0.28 -0.02 0.01 -0.04 2.34 2.00 2wwaA1 GLU 465 HG3 -0.63 0.14 0.08 -0.04 2.34 1.88 2wwaA1 VAL 466 H -0.21 0.36 -0.24 -0.55 8.24 7.60 2wwaA1 VAL 466 HA -0.14 0.04 0.39 -0.75 4.13 3.66 2wwaA1 VAL 466 HB -0.17 0.09 0.14 -0.04 2.12 2.14 2wwaA1 VAL 466 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.74 2wwaA1 VAL 466 HG23 -0.17 0.05 0.04 -0.04 0.95 0.83 2wwaA1 ILE 467 H -0.22 0.46 -0.11 -0.55 8.25 7.83 2wwaA1 ILE 467 HA -0.42 0.03 0.33 -0.75 4.18 3.37 2wwaA1 ILE 467 HB -0.64 -0.03 0.04 -0.04 1.89 1.22 2wwaA1 ILE 467 HG12 -0.17 0.14 0.15 -0.04 1.49 1.57 2wwaA1 ILE 467 HG13 -0.16 0.02 -0.05 -0.04 1.21 0.98 2wwaA1 ILE 467 HG23 -0.22 0.02 0.03 -0.04 0.93 0.72 2wwaA1 ILE 467 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 2wwaA1 THR 468 H -0.22 0.55 -0.13 -0.55 8.28 7.94 2wwaA1 THR 468 HA -0.01 0.03 0.43 -0.75 4.39 4.09 2wwaA1 THR 468 HB -0.02 -0.04 0.01 -0.04 4.32 4.23 2wwaA1 THR 468 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 2wwaA1 ILE 469 H -0.14 0.46 -0.16 -0.55 8.25 7.86 2wwaA1 ILE 469 HA -0.04 0.01 0.42 -0.75 4.18 3.81 2wwaA1 ILE 469 HB -0.09 0.15 0.17 -0.04 1.89 2.08 2wwaA1 ILE 469 HG12 -0.04 -0.06 0.02 -0.04 1.49 1.38 2wwaA1 ILE 469 HG13 -0.08 0.05 0.09 -0.04 1.21 1.22 2wwaA1 ILE 469 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2wwaA1 ILE 469 HD13 -0.07 -0.01 -0.02 -0.04 0.88 0.74 2wwaA1 GLU 470 H -0.18 0.45 -0.14 -0.55 8.60 8.18 2wwaA1 GLU 470 HA -0.05 -0.01 0.46 -0.75 4.29 3.93 2wwaA1 GLU 470 HB2 -0.32 0.12 0.18 -0.04 2.09 2.03 2wwaA1 GLU 470 HB3 -0.09 -0.01 0.02 -0.04 1.99 1.87 2wwaA1 GLU 470 HG2 -0.11 0.16 0.09 -0.04 2.34 2.44 2wwaA1 GLU 470 HG3 -0.10 -0.06 0.00 -0.04 2.34 2.14 2wwaA1 TYR 471 H -0.21 0.44 -0.16 -0.55 8.29 7.80 2wwaA1 TYR 471 HA -0.02 0.11 0.44 -0.75 4.56 4.32 2wwaA1 TYR 471 HB2 -0.03 0.08 0.18 -0.04 3.06 3.25 2wwaA1 TYR 471 HB3 -0.02 0.17 0.10 -0.04 2.98 3.19 2wwaA1 TYR 471 HD2 -0.03 -0.01 0.01 -0.04 7.15 7.07 2wwaA1 TYR 471 HE2 -0.03 -0.05 -0.03 -0.04 6.85 6.70 2wwaA1 GLN 472 H 0.06 0.39 -0.19 -0.55 8.47 8.18 2wwaA1 GLN 472 HA 0.05 -0.01 0.45 -0.75 4.36 4.10 2wwaA1 GLN 472 HB2 0.03 -0.26 0.14 -0.04 2.15 2.02 2wwaA1 GLN 472 HB3 0.07 0.09 0.04 -0.04 2.02 2.17 2wwaA1 GLN 472 HG2 0.01 0.17 0.02 -0.04 2.40 2.57 2wwaA1 GLN 472 HG3 0.02 -0.02 -0.19 -0.04 2.39 2.16 2wwaA1 GLN 472 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 2wwaA1 GLN 472 HE22 0.03 0.19 -0.09 -0.04 7.69 7.78 2wwaA1 GLN 473 H 0.02 0.12 -0.10 -0.55 8.47 7.96 2wwaA1 GLN 473 HA 0.02 0.15 0.96 -0.75 4.36 4.72 2wwaA1 GLN 473 HB2 0.01 0.15 0.06 -0.04 2.15 2.32 2wwaA1 GLN 473 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2wwaA1 GLN 473 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 2wwaA1 GLN 473 HG3 0.01 -0.08 -0.32 -0.04 2.39 1.97 2wwaA1 GLN 473 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 2wwaA1 GLN 473 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 2wwaA1 SER 474 H 0.02 0.15 0.10 -0.55 8.46 8.19 2wwaA1 SER 474 HA 0.01 0.12 0.71 -0.75 4.49 4.58 2wwaA1 SER 474 HB2 0.01 0.28 0.21 -0.04 3.95 4.42 2wwaA1 SER 474 HB3 0.01 -0.06 0.11 -0.04 3.93 3.95 2wwaA1 GLY 475 H 0.04 0.14 -0.08 -0.55 8.43 7.98 2wwaA1 GLY 475 HA2 0.02 -0.04 0.19 -0.51 4.01 3.68 2wwaA1 GLY 475 HA3 0.02 0.13 0.74 -0.51 4.01 4.38 2wwaA1 GLY 476 H 0.01 0.22 0.17 -0.55 8.43 8.28 2wwaA1 GLY 476 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.78 2wwaA1 GLY 476 HA3 0.04 0.17 0.81 -0.51 4.01 4.52 2wwaA1 GLN 477 H -0.09 0.14 0.15 -0.55 8.47 8.13 2wwaA1 GLN 477 HA -0.04 0.08 0.79 -0.75 4.36 4.44 2wwaA1 GLN 477 HB2 -0.17 -0.01 0.17 -0.04 2.15 2.09 2wwaA1 GLN 477 HB3 -0.08 0.03 0.04 -0.04 2.02 1.97 2wwaA1 GLN 477 HG2 -0.09 0.01 0.04 -0.04 2.40 2.31 2wwaA1 GLN 477 HG3 -0.06 0.03 0.04 -0.04 2.39 2.36 2wwaA1 GLN 477 HE21 -0.07 0.00 -0.03 -0.04 6.97 6.83 2wwaA1 GLN 477 HE22 -0.05 0.05 -0.09 -0.04 7.69 7.55 2wwaA1 SER 478 H -0.01 0.17 0.17 -0.55 8.46 8.24 2wwaA1 SER 478 HA 0.03 0.30 0.55 -0.75 4.49 4.62 2wwaA1 SER 478 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.82 2wwaA1 SER 478 HB3 0.02 -0.10 0.04 -0.04 3.93 3.85 2wwaA1 ALA 479 H 0.02 0.28 0.20 -0.55 8.40 8.36 2wwaA1 ALA 479 HA 0.01 0.17 0.85 -0.75 4.34 4.62 2wwaA1 ALA 479 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 2wwaA1 LEU 480 H 0.01 0.10 0.01 -0.55 8.37 7.94 2wwaA1 LEU 480 HA 0.01 0.20 0.52 -0.75 4.35 4.32 2wwaA1 LEU 480 HB2 0.01 0.00 0.12 -0.04 1.64 1.72 2wwaA1 LEU 480 HB3 0.01 0.21 0.13 -0.04 1.64 1.95 2wwaA1 LEU 480 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2wwaA1 LEU 480 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 2wwaA1 LEU 480 HD23 0.01 -0.00 -0.31 -0.04 0.89 0.54 2wwaA1 ASN 481 H 0.01 0.02 -0.39 -0.55 8.53 7.62 2wwaA1 ASN 481 HA 0.00 0.08 0.24 -0.75 4.76 4.34 2wwaA1 ASN 481 HB2 0.00 0.04 -0.03 -0.04 2.88 2.84 2wwaA1 ASN 481 HB3 0.00 -0.02 -0.00 -0.04 2.79 2.73 2wwaA1 ASN 481 HD21 0.00 0.00 -0.06 -0.04 7.03 6.93 2wwaA1 ASN 481 HD22 0.00 0.03 -0.22 -0.04 7.74 7.51 2wwaA1 GLN 482 H 0.01 0.16 -0.44 -0.55 8.47 7.64 2wwaA1 GLN 482 HA 0.00 0.02 0.33 -0.75 4.36 3.96 2wwaA1 GLN 482 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 2wwaA1 GLN 482 HB3 0.01 -0.02 0.01 -0.04 2.02 1.97 2wwaA1 GLN 482 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 2wwaA1 GLN 482 HG3 0.01 -0.03 0.05 -0.04 2.39 2.37 2wwaA1 GLN 482 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 2wwaA1 GLN 482 HE22 0.01 -0.03 0.09 -0.04 7.69 7.71 2wwaA1 VAL 483 H 0.01 0.25 -0.11 -0.55 8.24 7.84 2wwaA1 VAL 483 HA 0.00 0.15 0.62 -0.75 4.13 4.15 2wwaA1 VAL 483 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 2wwaA1 VAL 483 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2wwaA1 VAL 483 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 2wwaA1 LEU 484 H 0.01 0.47 0.19 -0.55 8.37 8.49 2wwaA1 LEU 484 HA 0.01 -0.01 0.24 -0.75 4.35 3.83 2wwaA1 LEU 484 HB2 0.01 0.19 0.05 -0.04 1.64 1.84 2wwaA1 LEU 484 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 2wwaA1 LEU 484 HG 0.01 -0.12 0.20 -0.04 1.64 1.69 2wwaA1 LEU 484 HD13 0.01 0.03 0.18 -0.04 0.93 1.11 2wwaA1 LEU 484 HD23 0.01 -0.02 0.08 -0.04 0.89 0.92 2wwaA1 GLY 485 H 0.00 0.16 0.10 -0.55 8.43 8.15 2wwaA1 GLY 485 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 2wwaA1 GLY 485 HA3 0.01 0.05 0.32 -0.51 4.01 3.87 2wwaA1 VAL 486 H 0.00 0.08 0.10 -0.55 8.24 7.88 2wwaA1 VAL 486 HA 0.00 0.07 0.27 -0.75 4.13 3.72 2wwaA1 VAL 486 HB 0.00 0.06 -0.07 -0.04 2.12 2.07 2wwaA1 VAL 486 HG13 0.00 -0.01 0.07 -0.04 0.97 1.00 2wwaA1 VAL 486 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 2wwaA1 PRO 487 HA 0.00 0.15 0.85 -0.51 4.44 4.94 2wwaA1 PRO 487 HB2 0.00 -0.04 0.05 -0.04 2.28 2.24 2wwaA1 PRO 487 HB3 0.00 0.10 0.02 -0.04 2.02 2.10 2wwaA1 PRO 487 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 2wwaA1 PRO 487 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 2wwaA1 PRO 487 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 2wwaA1 PRO 487 HD3 0.00 0.13 -0.21 -0.04 3.65 3.54 2wwaA1 GLY 488 H 0.00 0.24 0.20 -0.55 8.43 8.32 2wwaA1 GLY 488 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 2wwaA1 GLY 488 HA3 0.00 0.22 0.61 -0.51 4.01 4.33 2wwaA1 ALA 489 H 0.00 0.08 0.02 -0.55 8.40 7.95 2wwaA1 ALA 489 HA 0.00 0.01 0.32 -0.75 4.34 3.91 2wwaA1 ALA 489 HB3 0.00 0.05 -0.02 -0.04 1.41 1.39 2wwaA1 MET 490 H 0.00 0.28 0.16 -0.55 8.47 8.37 2wwaA1 MET 490 HA 0.00 0.17 0.29 -0.75 4.52 4.23 2wwaA1 MET 490 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 2wwaA1 MET 490 HB3 0.00 0.02 0.07 -0.04 2.03 2.07 2wwaA1 MET 490 HG2 0.00 0.01 0.02 -0.04 2.63 2.62 2wwaA1 MET 490 HG3 0.00 0.02 -0.04 -0.04 2.56 2.49 2wwaA1 MET 490 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05