============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 2 0.840 -32.365 -0.725 89.316 -99.200 -91.000 PHE 8 1.000 -13.876 -3.866 94.248 -99.200 -91.000 PHE 11 1.000 -10.109 -3.727 102.014 -99.200 -91.000 TYR 18 0.840 12.289 -1.670 101.177 -99.200 -91.000 HIS 22 0.900 25.018 -3.539 101.985 -99.200 -91.000 PHE 24 1.000 28.973 -6.698 101.592 -99.200 -91.000 PHE 27 1.000 40.995 -9.440 105.495 -99.200 -91.000 TRP 57 1.040 20.597 -13.562 97.097 -99.200 -91.000 TRP6 57 1.020 21.240 -15.762 96.873 -99.200 -91.000 TYR 63 0.840 18.305 -8.758 100.332 -99.200 -91.000 PHE 69 1.000 11.695 -6.701 109.977 -99.200 -91.000 PHE 87 1.000 38.673 -8.525 91.364 -99.200 -91.000 PHE 94 1.000 57.254 -4.533 97.538 -99.200 -91.000 TRP 123 1.040 29.914 -32.469 98.044 -99.200 -91.000 TRP6 123 1.020 31.660 -30.980 97.565 -99.200 -91.000 PHE 129 1.000 34.787 -12.852 113.162 -99.200 -91.000 PHE 132 1.000 42.697 -15.404 110.202 -99.200 -91.000 TYR 148 0.840 24.779 -15.473 108.941 -99.200 -91.000 TYR 157 0.840 32.534 -10.477 120.528 -99.200 -91.000 TYR 164 0.840 25.564 -4.589 106.196 -99.200 -91.000 TYR 165 0.840 21.471 -0.613 107.226 -99.200 -91.000 PHE 175 1.000 24.190 8.811 116.730 -99.200 -91.000 TYR 181 0.840 32.072 6.214 113.198 -99.200 -91.000 HIS 183 0.900 31.334 0.903 108.429 -99.200 -91.000 HIS 184 0.900 23.588 1.439 102.502 -99.200 -91.000 PHE 189 1.000 36.012 0.968 100.860 -99.200 -91.000 PHE 191 1.000 37.278 -5.881 107.186 -99.200 -91.000 TYR 195 0.840 36.378 -14.792 104.236 -99.200 -91.000 TYR 196 0.840 31.601 -23.745 101.321 -99.200 -91.000 TYR 199 0.840 32.092 -29.708 111.071 -99.200 -91.000 TRP 209 1.040 39.473 -32.895 102.828 -99.200 -91.000 TRP6 209 1.020 37.626 -31.991 103.992 -99.200 -91.000 HIS 215 0.900 30.928 -29.451 92.696 -99.200 -91.000 PHE 219 1.000 35.159 -16.021 86.724 -99.200 -91.000 TYR 234 0.840 15.179 -17.908 97.077 -99.200 -91.000 TYR 247 0.840 -10.592 -17.986 110.302 -99.200 -91.000 HIS 288 0.900 17.741 -47.640 108.637 -99.200 -91.000 PHE 294 1.000 5.801 -31.247 110.807 -99.200 -91.000 PHE 299 1.000 1.448 -14.099 116.581 -99.200 -91.000 TYR 302 0.840 8.101 -9.556 119.596 -99.200 -91.000 HIS 312 0.900 11.854 -20.609 100.535 -99.200 -91.000 TRP 316 1.040 9.968 -22.216 109.019 -99.200 -91.000 TRP6 316 1.020 9.108 -20.471 110.343 -99.200 -91.000 HIS 318 0.900 -0.330 -25.941 106.435 -99.200 -91.000 HIS 328 0.900 17.756 -16.709 99.776 -99.200 -91.000 TRP 352 1.040 49.186 -19.795 102.354 -99.200 -91.000 TRP6 352 1.020 48.830 -20.340 100.102 -99.200 -91.000 TYR 358 0.840 35.630 -1.460 96.796 -99.200 -91.000 HIS 374 0.900 -13.877 -8.800 102.378 -99.200 -91.000 PHE 375 1.000 -16.315 -11.094 109.050 -99.200 -91.000 PHE 377 1.000 -19.756 -1.677 113.680 -99.200 -91.000 TYR 390 0.840 -3.242 -23.294 108.663 -99.200 -91.000 PHE 403 1.000 21.690 -27.208 110.776 -99.200 -91.000 TYR 407 0.840 18.765 -30.346 96.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dnvA1 VAL 22 HA 0.05 -0.04 0.12 -0.75 4.13 3.51 1dnvA1 VAL 22 HB 0.03 -0.01 0.02 -0.04 2.12 2.12 1dnvA1 VAL 22 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1dnvA1 VAL 22 HG23 0.02 -0.05 -0.01 -0.04 0.95 0.88 1dnvA1 TYR 23 H 0.08 0.13 -0.13 -0.55 8.29 7.83 1dnvA1 TYR 23 HA -0.00 0.08 0.44 -0.75 4.56 4.32 1dnvA1 TYR 23 HB2 -0.00 0.19 0.00 -0.04 3.06 3.21 1dnvA1 TYR 23 HB3 -0.00 -0.08 -0.02 -0.04 2.98 2.84 1dnvA1 TYR 23 HD2 -0.00 -0.01 -0.00 -0.04 7.15 7.09 1dnvA1 TYR 23 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1dnvA1 ILE 24 H -0.09 0.17 0.09 -0.55 8.25 7.88 1dnvA1 ILE 24 HA -0.19 0.12 0.81 -0.75 4.18 4.17 1dnvA1 ILE 24 HB -0.09 -0.02 0.05 -0.04 1.89 1.79 1dnvA1 ILE 24 HG12 -0.06 0.02 0.03 -0.04 1.49 1.43 1dnvA1 ILE 24 HG13 -0.04 -0.06 -0.03 -0.04 1.21 1.04 1dnvA1 ILE 24 HG23 -0.10 -0.00 -0.30 -0.04 0.93 0.49 1dnvA1 ILE 24 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 1dnvA1 ILE 25 H -0.26 0.14 0.09 -0.55 8.25 7.68 1dnvA1 ILE 25 HA -0.33 0.15 0.70 -0.75 4.18 3.94 1dnvA1 ILE 25 HB -0.13 -0.04 0.13 -0.04 1.89 1.81 1dnvA1 ILE 25 HG12 -0.47 0.04 -0.07 -0.04 1.49 0.95 1dnvA1 ILE 25 HG13 -0.33 -0.02 -0.04 -0.04 1.21 0.78 1dnvA1 ILE 25 HG23 -0.05 0.02 -0.07 -0.04 0.93 0.79 1dnvA1 ILE 25 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 1dnvA1 PRO 26 HA -0.05 -0.04 0.50 -0.51 4.44 4.34 1dnvA1 PRO 26 HB2 -0.01 0.12 -0.02 -0.04 2.28 2.33 1dnvA1 PRO 26 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.01 1dnvA1 PRO 26 HG2 -0.00 0.04 0.12 -0.04 2.03 2.14 1dnvA1 PRO 26 HG3 0.01 0.01 0.09 -0.04 2.03 2.09 1dnvA1 PRO 26 HD2 -0.06 0.03 0.24 -0.04 3.68 3.84 1dnvA1 PRO 26 HD3 -0.08 0.27 0.24 -0.04 3.65 4.04 1dnvA1 ARG 27 H -0.03 0.03 0.17 -0.55 8.46 8.08 1dnvA1 ARG 27 HA -0.01 0.08 0.32 -0.75 4.34 3.98 1dnvA1 ARG 27 HB2 0.00 0.05 0.19 -0.04 1.90 2.10 1dnvA1 ARG 27 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.83 1dnvA1 ARG 27 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1dnvA1 ARG 27 HG3 -0.03 0.08 0.03 -0.04 1.67 1.72 1dnvA1 ARG 27 HD2 -0.04 -0.05 0.11 -0.04 3.22 3.20 1dnvA1 ARG 27 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.14 1dnvA1 PRO 28 HA 0.05 0.12 0.62 -0.51 4.44 4.72 1dnvA1 PRO 28 HB2 0.04 0.01 -0.06 -0.04 2.28 2.23 1dnvA1 PRO 28 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1dnvA1 PRO 28 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1dnvA1 PRO 28 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 1dnvA1 PRO 28 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 1dnvA1 PRO 28 HD3 0.01 0.11 0.17 -0.04 3.65 3.90 1dnvA1 PHE 29 H 0.08 0.30 0.13 -0.55 8.34 8.29 1dnvA1 PHE 29 HA -0.04 0.07 0.53 -0.75 4.62 4.43 1dnvA1 PHE 29 HB2 -0.03 0.22 -0.33 -0.04 3.15 2.97 1dnvA1 PHE 29 HB3 -0.05 -0.04 -0.16 -0.04 3.06 2.77 1dnvA1 PHE 29 HD2 -0.03 -0.03 -0.06 -0.04 7.28 7.12 1dnvA1 PHE 29 HE2 -0.02 0.03 -0.05 -0.04 7.38 7.29 1dnvA1 PHE 29 HZ -0.03 0.01 -0.03 -0.04 7.32 7.22 1dnvA1 SER 30 H 0.11 0.33 -0.03 -0.55 8.46 8.33 1dnvA1 SER 30 HA -0.58 0.13 0.69 -0.75 4.49 3.98 1dnvA1 SER 30 HB2 -0.20 0.01 0.19 -0.04 3.95 3.91 1dnvA1 SER 30 HB3 -0.69 0.06 0.09 -0.04 3.93 3.34 1dnvA1 ASN 31 H -1.01 0.21 -0.01 -0.55 8.53 7.18 1dnvA1 ASN 31 HA -0.33 0.19 0.96 -0.75 4.76 4.83 1dnvA1 ASN 31 HB2 -1.47 -0.02 0.03 -0.04 2.88 1.37 1dnvA1 ASN 31 HB3 -0.55 -0.02 0.13 -0.04 2.79 2.30 1dnvA1 ASN 31 HD21 0.14 0.02 -0.05 -0.04 7.03 7.10 1dnvA1 ASN 31 HD22 0.24 0.00 0.07 -0.04 7.74 8.01 1dnvA1 PHE 32 H 0.04 0.22 0.02 -0.55 8.34 8.06 1dnvA1 PHE 32 HA -0.08 0.09 0.77 -0.75 4.62 4.65 1dnvA1 PHE 32 HB2 -0.01 -0.02 0.11 -0.04 3.15 3.18 1dnvA1 PHE 32 HB3 -0.03 0.09 -0.05 -0.04 3.06 3.03 1dnvA1 PHE 32 HD2 -0.01 0.07 0.07 -0.04 7.28 7.38 1dnvA1 PHE 32 HE2 -0.07 0.07 0.04 -0.04 7.38 7.38 1dnvA1 PHE 32 HZ -0.13 0.15 0.10 -0.04 7.32 7.40 1dnvA1 GLY 33 H 0.01 0.11 0.13 -0.55 8.43 8.13 1dnvA1 GLY 33 HA2 0.01 0.06 0.45 -0.51 4.01 4.02 1dnvA1 GLY 33 HA3 0.00 0.01 0.26 -0.51 4.01 3.77 1dnvA1 LYS 34 H 0.01 0.11 0.10 -0.55 8.42 8.09 1dnvA1 LYS 34 HA 0.02 0.36 1.05 -0.75 4.32 5.00 1dnvA1 LYS 34 HB2 0.02 -0.04 -0.12 -0.04 1.87 1.69 1dnvA1 LYS 34 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 1dnvA1 LYS 34 HG2 0.00 0.13 -0.21 -0.04 1.46 1.35 1dnvA1 LYS 34 HG3 0.00 -0.03 -0.34 -0.04 1.46 1.06 1dnvA1 LYS 34 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.55 1dnvA1 LYS 34 HD3 0.00 -0.03 -0.11 -0.04 1.68 1.50 1dnvA1 LYS 34 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1dnvA1 LYS 34 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 1dnvA1 LYS 35 H 0.01 0.57 0.32 -0.55 8.42 8.76 1dnvA1 LYS 35 HA -0.00 -0.01 0.57 -0.75 4.32 4.13 1dnvA1 LYS 35 HB2 0.01 0.12 0.17 -0.04 1.87 2.12 1dnvA1 LYS 35 HB3 0.01 0.04 -0.08 -0.04 1.79 1.71 1dnvA1 LYS 35 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1dnvA1 LYS 35 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 1dnvA1 LYS 35 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.59 1dnvA1 LYS 35 HD3 0.01 0.04 -0.02 -0.04 1.68 1.66 1dnvA1 LYS 35 HE2 0.01 0.07 -0.00 -0.04 2.99 3.03 1dnvA1 LYS 35 HE3 0.01 0.04 -0.04 -0.04 2.99 2.97 1dnvA1 LEU 36 H -0.01 0.21 0.10 -0.55 8.37 8.13 1dnvA1 LEU 36 HA -0.01 0.13 0.66 -0.75 4.35 4.38 1dnvA1 LEU 36 HB2 -0.01 0.01 -0.27 -0.04 1.64 1.33 1dnvA1 LEU 36 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.64 1dnvA1 LEU 36 HG -0.01 -0.07 -0.05 -0.04 1.64 1.47 1dnvA1 LEU 36 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1dnvA1 LEU 36 HD23 -0.02 0.07 -0.12 -0.04 0.89 0.78 1dnvA1 SER 37 H -0.03 0.51 0.04 -0.55 8.46 8.44 1dnvA1 SER 37 HA -0.13 0.05 0.86 -0.75 4.49 4.51 1dnvA1 SER 37 HB2 -0.14 0.28 0.15 -0.04 3.95 4.20 1dnvA1 SER 37 HB3 -0.38 -0.13 0.22 -0.04 3.93 3.60 1dnvA1 THR 38 H -0.53 0.18 0.30 -0.55 8.28 7.68 1dnvA1 THR 38 HA -0.17 0.44 0.91 -0.75 4.39 4.82 1dnvA1 THR 38 HB -0.06 -0.04 0.00 -0.04 4.32 4.19 1dnvA1 THR 38 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.98 1dnvA1 TYR 39 H 0.08 0.47 0.42 -0.55 8.29 8.72 1dnvA1 TYR 39 HA 0.05 0.12 1.06 -0.75 4.56 5.04 1dnvA1 TYR 39 HB2 0.14 -0.05 -0.12 -0.04 3.06 2.99 1dnvA1 TYR 39 HB3 0.10 0.12 -0.08 -0.04 2.98 3.08 1dnvA1 TYR 39 HD2 0.06 0.01 -0.17 -0.04 7.15 7.00 1dnvA1 TYR 39 HE2 0.04 0.06 -0.06 -0.04 6.85 6.84 1dnvA1 THR 40 H 0.17 0.22 0.31 -0.55 8.28 8.43 1dnvA1 THR 40 HA 0.09 0.54 1.02 -0.75 4.39 5.29 1dnvA1 THR 40 HB 0.04 0.01 0.04 -0.04 4.32 4.36 1dnvA1 THR 40 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.00 1dnvA1 LYS 41 H -0.05 0.33 0.35 -0.55 8.42 8.51 1dnvA1 LYS 41 HA 0.11 -0.08 0.55 -0.75 4.32 4.15 1dnvA1 LYS 41 HB2 -0.54 0.10 0.04 -0.04 1.87 1.42 1dnvA1 LYS 41 HB3 -0.46 -0.06 0.08 -0.04 1.79 1.30 1dnvA1 LYS 41 HG2 0.02 1.06 0.43 -0.04 1.46 2.93 1dnvA1 LYS 41 HG3 -0.01 -0.06 -0.80 -0.04 1.46 0.55 1dnvA1 LYS 41 HD2 -0.11 0.04 -0.17 -0.04 1.69 1.41 1dnvA1 LYS 41 HD3 -0.24 -0.16 -0.01 -0.04 1.68 1.23 1dnvA1 LYS 41 HE2 -0.08 -0.43 -0.01 -0.04 2.99 2.43 1dnvA1 LYS 41 HE3 0.05 -0.20 0.13 -0.04 2.99 2.94 1dnvA1 SER 42 H 0.02 0.16 0.16 -0.55 8.46 8.26 1dnvA1 SER 42 HA -0.18 0.19 0.74 -0.75 4.49 4.48 1dnvA1 SER 42 HB2 -0.10 -0.04 0.08 -0.04 3.95 3.85 1dnvA1 SER 42 HB3 -0.17 0.00 0.23 -0.04 3.93 3.96 1dnvA1 HIS 43 H -0.34 0.71 0.50 -0.55 8.41 8.73 1dnvA1 HIS 43 HA -0.36 0.08 0.83 -0.75 4.63 4.43 1dnvA1 HIS 43 HB2 -0.94 0.04 0.16 -0.04 3.26 2.48 1dnvA1 HIS 43 HB3 -1.73 -0.03 -0.04 -0.04 3.20 1.35 1dnvA1 HIS 43 HD2 -0.14 -0.07 -0.00 -0.04 6.97 6.72 1dnvA1 HIS 43 HE1 -0.59 -0.01 -0.06 -0.04 7.75 7.05 1dnvA1 LYS 44 H -0.36 0.26 0.12 -0.55 8.42 7.89 1dnvA1 LYS 44 HA -0.08 0.17 1.02 -0.75 4.32 4.68 1dnvA1 LYS 44 HB2 -0.51 0.09 -0.02 -0.04 1.87 1.39 1dnvA1 LYS 44 HB3 -0.48 -0.01 -0.05 -0.04 1.79 1.20 1dnvA1 LYS 44 HG2 -0.16 0.07 -0.53 -0.04 1.46 0.79 1dnvA1 LYS 44 HG3 -0.32 0.06 -0.17 -0.04 1.46 0.99 1dnvA1 LYS 44 HD2 -0.81 -0.03 -0.18 -0.04 1.69 0.63 1dnvA1 LYS 44 HD3 0.00 -0.00 -0.12 -0.04 1.68 1.52 1dnvA1 LYS 44 HE2 -0.13 -0.03 -0.08 -0.04 2.99 2.70 1dnvA1 LYS 44 HE3 -0.17 0.04 -0.11 -0.04 2.99 2.71 1dnvA1 PHE 45 H -0.03 0.42 0.25 -0.55 8.34 8.43 1dnvA1 PHE 45 HA -0.01 0.42 0.81 -0.75 4.62 5.09 1dnvA1 PHE 45 HB2 0.06 -0.02 0.03 -0.04 3.15 3.18 1dnvA1 PHE 45 HB3 0.06 -0.01 -0.08 -0.04 3.06 2.98 1dnvA1 PHE 45 HD2 0.03 0.05 -0.19 -0.04 7.28 7.12 1dnvA1 PHE 45 HE2 -0.07 0.00 -0.08 -0.04 7.38 7.18 1dnvA1 PHE 45 HZ -0.47 0.03 -0.04 -0.04 7.32 6.80 1dnvA1 MET 46 H 0.11 0.25 0.42 -0.55 8.47 8.69 1dnvA1 MET 46 HA 0.03 0.36 1.23 -0.75 4.52 5.39 1dnvA1 MET 46 HB2 -0.63 -0.07 -0.02 -0.04 2.15 1.39 1dnvA1 MET 46 HB3 -0.33 -0.00 -0.01 -0.04 2.03 1.65 1dnvA1 MET 46 HG2 -0.05 0.13 -0.24 -0.04 2.63 2.43 1dnvA1 MET 46 HG3 -0.17 0.04 -0.29 -0.04 2.56 2.10 1dnvA1 MET 46 HE3 -0.20 0.00 -0.24 -0.04 2.10 1.63 1dnvA1 ILE 47 H -0.04 0.63 0.45 -0.55 8.25 8.74 1dnvA1 ILE 47 HA 0.22 0.25 1.10 -0.75 4.18 5.00 1dnvA1 ILE 47 HB -0.01 -0.16 0.11 -0.04 1.89 1.79 1dnvA1 ILE 47 HG12 0.05 -0.05 -0.11 -0.04 1.49 1.33 1dnvA1 ILE 47 HG13 -0.07 0.09 0.01 -0.04 1.21 1.20 1dnvA1 ILE 47 HG23 -0.19 0.07 0.19 -0.04 0.93 0.96 1dnvA1 ILE 47 HD13 0.07 0.07 -0.28 -0.04 0.88 0.70 1dnvA1 PHE 48 H 0.54 0.29 0.32 -0.55 8.34 8.94 1dnvA1 PHE 48 HA 0.15 0.23 1.11 -0.75 4.62 5.35 1dnvA1 PHE 48 HB2 0.24 0.02 0.07 -0.04 3.15 3.44 1dnvA1 PHE 48 HB3 0.15 0.03 0.03 -0.04 3.06 3.22 1dnvA1 PHE 48 HD2 0.16 0.01 -0.04 -0.04 7.28 7.38 1dnvA1 PHE 48 HE2 0.11 -0.02 -0.08 -0.04 7.38 7.35 1dnvA1 PHE 48 HZ 0.33 -0.02 -0.08 -0.04 7.32 7.51 1dnvA1 GLY 49 H 0.22 0.55 0.26 -0.55 8.43 8.92 1dnvA1 GLY 49 HA2 0.01 0.27 0.78 -0.51 4.01 4.56 1dnvA1 GLY 49 HA3 0.04 -0.06 0.32 -0.51 4.01 3.79 1dnvA1 LEU 50 H 0.09 0.34 -0.05 -0.55 8.37 8.21 1dnvA1 LEU 50 HA -0.09 0.31 0.61 -0.75 4.35 4.44 1dnvA1 LEU 50 HB2 0.09 -0.09 0.09 -0.04 1.64 1.70 1dnvA1 LEU 50 HB3 -0.15 0.05 -0.05 -0.04 1.64 1.45 1dnvA1 LEU 50 HG 0.09 -0.00 0.03 -0.04 1.64 1.72 1dnvA1 LEU 50 HD13 -0.57 0.12 -0.07 -0.04 0.93 0.37 1dnvA1 LEU 50 HD23 0.27 0.03 -0.17 -0.04 0.89 0.97 1dnvA1 ALA 51 H -0.31 0.09 -0.66 -0.55 8.40 6.97 1dnvA1 ALA 51 HA -1.16 -0.04 0.25 -0.75 4.34 2.63 1dnvA1 ALA 51 HB3 -1.31 -0.01 -0.15 -0.04 1.41 -0.10 1dnvA1 ASN 52 H -0.73 0.04 0.05 -0.55 8.53 7.35 1dnvA1 ASN 52 HA -0.22 0.03 0.23 -0.75 4.76 4.05 1dnvA1 ASN 52 HB2 -0.19 -0.08 0.16 -0.04 2.88 2.73 1dnvA1 ASN 52 HB3 -0.07 -0.01 0.16 -0.04 2.79 2.83 1dnvA1 ASN 52 HD21 -0.08 -0.05 0.04 -0.04 7.03 6.89 1dnvA1 ASN 52 HD22 -0.12 -0.09 0.08 -0.04 7.74 7.57 1dnvA1 ASN 53 H -0.20 0.06 -0.18 -0.55 8.53 7.67 1dnvA1 ASN 53 HA -0.13 -0.17 0.62 -0.75 4.76 4.32 1dnvA1 ASN 53 HB2 -0.14 -0.14 0.06 -0.04 2.88 2.62 1dnvA1 ASN 53 HB3 -0.17 0.05 0.11 -0.04 2.79 2.74 1dnvA1 ASN 53 HD21 -0.07 0.12 -0.58 -0.04 7.03 6.46 1dnvA1 ASN 53 HD22 -0.11 -0.28 -0.44 -0.04 7.74 6.87 1dnvA1 VAL 54 H -0.04 0.09 0.22 -0.55 8.24 7.96 1dnvA1 VAL 54 HA 0.01 -0.04 0.56 -0.75 4.13 3.90 1dnvA1 VAL 54 HB 0.01 0.00 0.20 -0.04 2.12 2.29 1dnvA1 VAL 54 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 1dnvA1 VAL 54 HG23 0.10 -0.00 0.09 -0.04 0.95 1.10 1dnvA1 ILE 55 H -0.01 -0.02 0.20 -0.55 8.25 7.88 1dnvA1 ILE 55 HA -0.03 0.26 0.59 -0.75 4.18 4.25 1dnvA1 ILE 55 HB 0.13 -0.02 -0.37 -0.04 1.89 1.59 1dnvA1 ILE 55 HG12 0.11 0.02 -0.36 -0.04 1.49 1.23 1dnvA1 ILE 55 HG13 0.27 -0.05 -0.20 -0.04 1.21 1.20 1dnvA1 ILE 55 HG23 -0.09 -0.04 0.11 -0.04 0.93 0.87 1dnvA1 ILE 55 HD13 0.13 -0.03 0.03 -0.04 0.88 0.97 1dnvA1 GLY 56 H 0.03 0.25 0.25 -0.55 8.43 8.41 1dnvA1 GLY 56 HA2 0.03 0.16 0.78 -0.51 4.01 4.48 1dnvA1 GLY 56 HA3 0.03 0.02 0.38 -0.51 4.01 3.93 1dnvA1 PRO 57 HA 0.05 0.18 0.71 -0.51 4.44 4.87 1dnvA1 PRO 57 HB2 0.03 0.01 -0.00 -0.04 2.28 2.27 1dnvA1 PRO 57 HB3 0.02 0.01 0.16 -0.04 2.02 2.18 1dnvA1 PRO 57 HG2 0.03 -0.01 0.05 -0.04 2.03 2.05 1dnvA1 PRO 57 HG3 0.04 0.02 0.01 -0.04 2.03 2.06 1dnvA1 PRO 57 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 1dnvA1 PRO 57 HD3 0.04 0.26 0.21 -0.04 3.65 4.12 1dnvA1 THR 58 H 0.02 0.24 0.24 -0.55 8.28 8.22 1dnvA1 THR 58 HA 0.13 -0.07 0.11 -0.75 4.39 3.81 1dnvA1 THR 58 HB 0.02 0.08 0.06 -0.04 4.32 4.43 1dnvA1 THR 58 HG23 0.07 -0.22 -0.33 -0.04 1.22 0.70 1dnvA1 GLY 59 H 0.17 0.13 0.04 -0.55 8.43 8.23 1dnvA1 GLY 59 HA2 0.04 0.10 0.21 -0.51 4.01 3.85 1dnvA1 GLY 59 HA3 0.05 -0.05 0.33 -0.51 4.01 3.84 1dnvA1 THR 60 H 0.08 -0.01 -0.60 -0.55 8.28 7.19 1dnvA1 THR 60 HA 0.02 0.33 1.18 -0.75 4.39 5.17 1dnvA1 THR 60 HB 0.03 0.16 -0.01 -0.04 4.32 4.45 1dnvA1 THR 60 HG23 0.06 -0.17 -0.02 -0.04 1.22 1.05 1dnvA1 GLY 61 H 0.01 0.25 0.17 -0.55 8.43 8.30 1dnvA1 GLY 61 HA2 0.01 0.14 0.28 -0.51 4.01 3.93 1dnvA1 GLY 61 HA3 0.00 0.07 0.35 -0.51 4.01 3.93 1dnvA1 THR 62 H 0.01 -0.08 -0.87 -0.55 8.28 6.80 1dnvA1 THR 62 HA -0.00 0.24 0.85 -0.75 4.39 4.72 1dnvA1 THR 62 HB -0.00 0.04 0.00 -0.04 4.32 4.32 1dnvA1 THR 62 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1dnvA1 THR 63 H 0.02 0.12 -0.03 -0.55 8.28 7.85 1dnvA1 THR 63 HA -0.01 0.26 0.88 -0.75 4.39 4.76 1dnvA1 THR 63 HB -0.04 -0.01 0.04 -0.04 4.32 4.27 1dnvA1 THR 63 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1dnvA1 ALA 64 H 0.00 0.14 -0.18 -0.55 8.40 7.82 1dnvA1 ALA 64 HA 0.00 0.16 0.39 -0.75 4.34 4.14 1dnvA1 ALA 64 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29 1dnvA1 VAL 65 H -0.04 0.20 -0.05 -0.55 8.24 7.80 1dnvA1 VAL 65 HA -0.04 0.14 0.90 -0.75 4.13 4.38 1dnvA1 VAL 65 HB -0.05 -0.02 0.26 -0.04 2.12 2.26 1dnvA1 VAL 65 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 1dnvA1 VAL 65 HG23 -0.04 -0.01 0.08 -0.04 0.95 0.94 1dnvA1 ASN 66 H -0.06 0.28 0.04 -0.55 8.53 8.24 1dnvA1 ASN 66 HA -0.17 0.06 0.92 -0.75 4.76 4.82 1dnvA1 ASN 66 HB2 -0.30 -0.03 -0.10 -0.04 2.88 2.41 1dnvA1 ASN 66 HB3 -0.21 0.09 -0.36 -0.04 2.79 2.28 1dnvA1 ASN 66 HD21 -3.65 0.01 -0.13 -0.04 7.03 3.22 1dnvA1 ASN 66 HD22 -0.73 -0.00 -0.13 -0.04 7.74 6.83 1dnvA1 ARG 67 H -0.15 1.07 0.46 -0.55 8.46 9.29 1dnvA1 ARG 67 HA 0.11 0.17 0.87 -0.75 4.34 4.74 1dnvA1 ARG 67 HB2 0.26 -0.02 -0.19 -0.04 1.90 1.91 1dnvA1 ARG 67 HB3 0.10 0.02 -0.12 -0.04 1.80 1.76 1dnvA1 ARG 67 HG2 -0.03 0.07 -0.08 -0.04 1.67 1.58 1dnvA1 ARG 67 HG3 0.13 -0.02 -0.16 -0.04 1.67 1.57 1dnvA1 ARG 67 HD2 0.00 -0.03 -0.17 -0.04 3.22 2.98 1dnvA1 ARG 67 HD3 0.06 0.04 -0.20 -0.04 3.22 3.08 1dnvA1 LEU 68 H 0.20 0.53 0.17 -0.55 8.37 8.72 1dnvA1 LEU 68 HA 0.35 0.62 1.18 -0.75 4.35 5.75 1dnvA1 LEU 68 HB2 0.12 0.01 0.12 -0.04 1.64 1.84 1dnvA1 LEU 68 HB3 0.03 0.04 -0.16 -0.04 1.64 1.51 1dnvA1 LEU 68 HG 0.75 -0.12 -0.55 -0.04 1.64 1.68 1dnvA1 LEU 68 HD13 -0.04 0.00 -0.15 -0.04 0.93 0.70 1dnvA1 LEU 68 HD23 -0.07 0.04 -0.53 -0.04 0.89 0.29 1dnvA1 LEU 69 H -0.16 0.47 0.26 -0.55 8.37 8.39 1dnvA1 LEU 69 HA -0.45 0.06 0.57 -0.75 4.35 3.78 1dnvA1 LEU 69 HB2 -3.27 0.01 0.14 -0.04 1.64 -1.52 1dnvA1 LEU 69 HB3 -0.93 -0.09 0.10 -0.04 1.64 0.68 1dnvA1 LEU 69 HG -1.66 -0.05 0.04 -0.04 1.64 -0.07 1dnvA1 LEU 69 HD13 -0.74 -0.02 -0.03 -0.04 0.93 0.10 1dnvA1 LEU 69 HD23 -0.39 0.03 0.01 -0.04 0.89 0.50 1dnvA1 THR 70 H -0.21 0.47 0.19 -0.55 8.28 8.18 1dnvA1 THR 70 HA -0.15 0.14 1.05 -0.75 4.39 4.67 1dnvA1 THR 70 HB -0.13 -0.05 -0.09 -0.04 4.32 4.02 1dnvA1 THR 70 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.92 1dnvA1 THR 71 H -0.04 0.53 0.27 -0.55 8.28 8.49 1dnvA1 THR 71 HA -0.07 0.09 0.79 -0.75 4.39 4.45 1dnvA1 THR 71 HB 0.02 -0.13 0.09 -0.04 4.32 4.27 1dnvA1 THR 71 HG23 0.14 0.02 -0.09 -0.04 1.22 1.25 1dnvA1 CYS 72 H -0.08 0.08 0.13 -0.55 8.50 8.08 1dnvA1 CYS 72 HA 0.03 0.19 0.73 -0.75 4.58 4.79 1dnvA1 CYS 72 HB2 -0.16 0.12 0.26 -0.04 2.97 3.16 1dnvA1 CYS 72 HB3 -0.08 0.12 0.18 -0.04 2.97 3.15 1dnvA1 LEU 73 H -0.07 -0.08 -0.12 -0.55 8.37 7.55 1dnvA1 LEU 73 HA -0.17 0.05 0.20 -0.75 4.35 3.69 1dnvA1 LEU 73 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 1dnvA1 LEU 73 HB3 -0.11 0.06 -0.12 -0.04 1.64 1.43 1dnvA1 LEU 73 HG -0.10 0.10 -0.25 -0.04 1.64 1.34 1dnvA1 LEU 73 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1dnvA1 LEU 73 HD23 -0.12 -0.00 -0.18 -0.04 0.89 0.55 1dnvA1 ALA 74 H -0.34 0.25 0.44 -0.55 8.40 8.21 1dnvA1 ALA 74 HA -0.21 0.20 0.90 -0.75 4.34 4.48 1dnvA1 ALA 74 HB3 -0.28 -0.00 0.25 -0.04 1.41 1.33 1dnvA1 GLU 75 H 0.11 0.80 0.29 -0.55 8.60 9.25 1dnvA1 GLU 75 HA 0.00 0.16 0.83 -0.75 4.29 4.53 1dnvA1 GLU 75 HB2 0.10 -0.06 -0.20 -0.04 2.09 1.89 1dnvA1 GLU 75 HB3 0.14 0.12 0.00 -0.04 1.99 2.21 1dnvA1 GLU 75 HG2 0.08 0.01 -0.69 -0.04 2.34 1.70 1dnvA1 GLU 75 HG3 0.10 -0.09 -0.19 -0.04 2.34 2.12 1dnvA1 ILE 76 H -0.02 0.56 0.33 -0.55 8.25 8.57 1dnvA1 ILE 76 HA -0.13 0.15 0.69 -0.75 4.18 4.14 1dnvA1 ILE 76 HB -0.06 -0.01 0.17 -0.04 1.89 1.95 1dnvA1 ILE 76 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.35 1dnvA1 ILE 76 HG13 -0.05 0.03 -0.02 -0.04 1.21 1.14 1dnvA1 ILE 76 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.80 1dnvA1 ILE 76 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.67 1dnvA1 PRO 77 HA 0.01 0.09 0.30 -0.51 4.44 4.33 1dnvA1 PRO 77 HB2 0.06 -0.02 0.22 -0.04 2.28 2.51 1dnvA1 PRO 77 HB3 -0.11 0.00 0.14 -0.04 2.02 2.01 1dnvA1 PRO 77 HG2 0.06 0.05 0.12 -0.04 2.03 2.22 1dnvA1 PRO 77 HG3 0.08 0.13 0.00 -0.04 2.03 2.20 1dnvA1 PRO 77 HD2 -0.04 0.05 0.15 -0.04 3.68 3.80 1dnvA1 PRO 77 HD3 -0.12 0.39 0.42 -0.04 3.65 4.30 1dnvA1 TRP 78 H 0.38 0.67 -0.03 -0.55 7.97 8.44 1dnvA1 TRP 78 HA 0.28 0.09 0.36 -0.75 4.62 4.59 1dnvA1 TRP 78 HB2 0.13 0.01 -0.08 -0.04 3.23 3.25 1dnvA1 TRP 78 HB3 0.06 0.07 0.04 -0.04 3.23 3.36 1dnvA1 TRP 78 HD1 0.38 0.02 -0.18 -0.04 7.22 7.40 1dnvA1 TRP 78 HE1 0.24 -0.05 0.09 -0.04 10.20 10.44 1dnvA1 TRP 78 HE3 -0.09 0.04 0.03 -0.04 7.59 7.53 1dnvA1 TRP 78 HZ2 0.18 -0.03 -0.32 -0.04 7.44 7.23 1dnvA1 TRP 78 HZ3 -0.05 -0.21 -0.55 -0.04 7.13 6.27 1dnvA1 TRP 78 HH2 0.07 -0.15 -0.37 -0.04 7.19 6.70 1dnvA1 GLN 79 H 0.21 0.41 0.19 -0.55 8.47 8.73 1dnvA1 GLN 79 HA -0.12 0.03 0.41 -0.75 4.36 3.93 1dnvA1 GLN 79 HB2 -0.65 -0.05 0.13 -0.04 2.15 1.54 1dnvA1 GLN 79 HB3 -0.50 0.03 -0.51 -0.04 2.02 1.00 1dnvA1 GLN 79 HG2 -0.17 0.05 -0.90 -0.04 2.40 1.33 1dnvA1 GLN 79 HG3 -0.21 -0.02 -0.10 -0.04 2.39 2.01 1dnvA1 GLN 79 HE21 -0.45 0.01 -0.12 -0.04 6.97 6.37 1dnvA1 GLN 79 HE22 -0.24 0.02 -0.10 -0.04 7.69 7.33 1dnvA1 LYS 80 H 0.07 0.48 0.19 -0.55 8.42 8.61 1dnvA1 LYS 80 HA -0.04 0.27 0.82 -0.75 4.32 4.61 1dnvA1 LYS 80 HB2 -0.00 0.03 0.21 -0.04 1.87 2.07 1dnvA1 LYS 80 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.71 1dnvA1 LYS 80 HG2 -0.40 -0.06 -0.09 -0.04 1.46 0.87 1dnvA1 LYS 80 HG3 -0.34 -0.04 -0.01 -0.04 1.46 1.03 1dnvA1 LYS 80 HD2 -0.07 0.08 -0.19 -0.04 1.69 1.47 1dnvA1 LYS 80 HD3 -0.11 0.12 -0.13 -0.04 1.68 1.52 1dnvA1 LYS 80 HE2 -0.32 -0.04 -0.11 -0.04 2.99 2.48 1dnvA1 LYS 80 HE3 -0.31 -0.07 -0.06 -0.04 2.99 2.51 1dnvA1 LEU 81 H -0.01 0.50 0.07 -0.55 8.37 8.38 1dnvA1 LEU 81 HA 0.07 -0.03 0.23 -0.75 4.35 3.87 1dnvA1 LEU 81 HB2 -0.11 0.35 0.21 -0.04 1.64 2.05 1dnvA1 LEU 81 HB3 -0.14 -0.07 -0.00 -0.04 1.64 1.38 1dnvA1 LEU 81 HG 0.00 -0.13 0.02 -0.04 1.64 1.49 1dnvA1 LEU 81 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 1dnvA1 LEU 81 HD23 0.04 0.02 0.02 -0.04 0.89 0.94 1dnvA1 PRO 82 HA 0.23 0.57 0.32 -0.51 4.44 5.05 1dnvA1 PRO 82 HB2 0.22 -0.00 -0.21 -0.04 2.28 2.25 1dnvA1 PRO 82 HB3 0.15 -0.10 -0.02 -0.04 2.02 2.01 1dnvA1 PRO 82 HG2 0.12 0.09 -0.18 -0.04 2.03 2.01 1dnvA1 PRO 82 HG3 0.04 -0.07 -0.10 -0.04 2.03 1.86 1dnvA1 PRO 82 HD2 0.04 0.00 -0.43 -0.04 3.68 3.25 1dnvA1 PRO 82 HD3 -0.03 0.08 -0.22 -0.04 3.65 3.43 1dnvA1 LEU 83 H 0.30 0.51 -0.37 -0.55 8.37 8.27 1dnvA1 LEU 83 HA 0.20 0.00 0.41 -0.75 4.35 4.21 1dnvA1 LEU 83 HB2 0.15 0.06 0.05 -0.04 1.64 1.85 1dnvA1 LEU 83 HB3 -0.25 -0.00 -0.08 -0.04 1.64 1.27 1dnvA1 LEU 83 HG 0.02 0.02 -0.13 -0.04 1.64 1.51 1dnvA1 LEU 83 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 1dnvA1 LEU 83 HD23 0.09 -0.04 -0.30 -0.04 0.89 0.60 1dnvA1 TYR 84 H 0.60 0.39 -0.25 -0.55 8.29 8.48 1dnvA1 TYR 84 HA 0.15 0.07 0.25 -0.75 4.56 4.28 1dnvA1 TYR 84 HB2 0.10 0.04 0.02 -0.04 3.06 3.17 1dnvA1 TYR 84 HB3 0.15 -0.09 -0.29 -0.04 2.98 2.72 1dnvA1 TYR 84 HD2 0.16 0.13 -0.24 -0.04 7.15 7.16 1dnvA1 TYR 84 HE2 0.24 0.00 -0.12 -0.04 6.85 6.94 1dnvA1 MET 85 H 0.20 0.39 0.05 -0.55 8.47 8.56 1dnvA1 MET 85 HA -0.01 0.29 0.93 -0.75 4.52 4.97 1dnvA1 MET 85 HB2 -0.40 -0.14 0.07 -0.04 2.15 1.64 1dnvA1 MET 85 HB3 -0.50 0.02 -0.22 -0.04 2.03 1.29 1dnvA1 MET 85 HG2 -0.08 0.10 -0.31 -0.04 2.63 2.30 1dnvA1 MET 85 HG3 -0.47 -0.02 -0.28 -0.04 2.56 1.75 1dnvA1 MET 85 HE3 -0.12 0.03 -0.20 -0.04 2.10 1.76 1dnvA1 ASN 86 H -0.23 0.06 0.01 -0.55 8.53 7.83 1dnvA1 ASN 86 HA -0.09 0.20 0.56 -0.75 4.76 4.68 1dnvA1 ASN 86 HB2 -0.64 -0.15 0.09 -0.04 2.88 2.13 1dnvA1 ASN 86 HB3 -1.54 0.15 0.02 -0.04 2.79 1.38 1dnvA1 ASN 86 HD21 -0.11 -0.02 -0.00 -0.04 7.03 6.86 1dnvA1 ASN 86 HD22 -0.35 0.13 0.01 -0.04 7.74 7.49 1dnvA1 GLN 87 H -0.05 0.14 0.05 -0.55 8.47 8.07 1dnvA1 GLN 87 HA 0.12 0.11 0.17 -0.75 4.36 4.00 1dnvA1 GLN 87 HB2 0.05 0.01 0.14 -0.04 2.15 2.31 1dnvA1 GLN 87 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 1dnvA1 GLN 87 HG2 0.10 -0.01 0.01 -0.04 2.40 2.45 1dnvA1 GLN 87 HG3 0.08 0.01 -0.01 -0.04 2.39 2.43 1dnvA1 GLN 87 HE21 0.13 0.06 -0.08 -0.04 6.97 7.05 1dnvA1 GLN 87 HE22 0.08 -0.02 -0.05 -0.04 7.69 7.65 1dnvA1 SER 88 H 0.01 0.08 -0.02 -0.55 8.46 7.98 1dnvA1 SER 88 HA 0.03 0.06 0.31 -0.75 4.49 4.14 1dnvA1 SER 88 HB2 0.00 -0.07 0.10 -0.04 3.95 3.94 1dnvA1 SER 88 HB3 0.02 0.07 0.02 -0.04 3.93 4.00 1dnvA1 GLU 89 H -0.02 0.01 -0.18 -0.55 8.60 7.87 1dnvA1 GLU 89 HA 0.03 0.01 0.14 -0.75 4.29 3.71 1dnvA1 GLU 89 HB2 -0.50 0.12 -0.11 -0.04 2.09 1.56 1dnvA1 GLU 89 HB3 0.03 0.01 0.04 -0.04 1.99 2.04 1dnvA1 GLU 89 HG2 -0.08 -0.19 -0.05 -0.04 2.34 1.98 1dnvA1 GLU 89 HG3 -0.19 0.02 -0.04 -0.04 2.34 2.10 1dnvA1 PHE 90 H 0.08 0.39 -0.41 -0.55 8.34 7.84 1dnvA1 PHE 90 HA -0.07 0.02 0.30 -0.75 4.62 4.12 1dnvA1 PHE 90 HB2 -0.04 -0.04 -0.05 -0.04 3.15 2.98 1dnvA1 PHE 90 HB3 -0.02 0.03 0.14 -0.04 3.06 3.17 1dnvA1 PHE 90 HD2 -0.00 -0.07 -0.03 -0.04 7.28 7.13 1dnvA1 PHE 90 HE2 0.01 0.19 0.03 -0.04 7.38 7.57 1dnvA1 PHE 90 HZ 0.03 0.06 -0.04 -0.04 7.32 7.34 1dnvA1 ASP 91 H 0.18 0.63 0.19 -0.55 8.40 8.86 1dnvA1 ASP 91 HA -0.24 -0.06 0.37 -0.75 4.63 3.94 1dnvA1 ASP 91 HB2 0.05 0.14 0.07 -0.04 2.71 2.92 1dnvA1 ASP 91 HB3 -0.01 -0.08 -0.02 -0.04 2.70 2.55 1dnvA1 LEU 92 H -0.05 0.49 -0.48 -0.55 8.37 7.78 1dnvA1 LEU 92 HA -0.05 0.04 0.37 -0.75 4.35 3.95 1dnvA1 LEU 92 HB2 0.01 0.07 -0.11 -0.04 1.64 1.57 1dnvA1 LEU 92 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 1dnvA1 LEU 92 HG -0.00 -0.02 -0.07 -0.04 1.64 1.50 1dnvA1 LEU 92 HD13 0.00 -0.07 -0.18 -0.04 0.93 0.64 1dnvA1 LEU 92 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.76 1dnvA1 LEU 93 H -0.20 0.70 -0.19 -0.55 8.37 8.13 1dnvA1 LEU 93 HA -0.02 0.02 0.61 -0.75 4.35 4.21 1dnvA1 LEU 93 HB2 -0.16 -0.01 0.07 -0.04 1.64 1.50 1dnvA1 LEU 93 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.53 1dnvA1 LEU 93 HG -0.10 0.45 0.29 -0.04 1.64 2.24 1dnvA1 LEU 93 HD13 0.06 -0.06 -0.09 -0.04 0.93 0.80 1dnvA1 LEU 93 HD23 0.09 -0.06 -0.13 -0.04 0.89 0.76 1dnvA1 PRO 94 HA -0.03 0.03 0.48 -0.51 4.44 4.41 1dnvA1 PRO 94 HB2 -0.02 0.12 -0.08 -0.04 2.28 2.25 1dnvA1 PRO 94 HB3 -0.02 -0.05 0.10 -0.04 2.02 2.01 1dnvA1 PRO 94 HG2 -0.00 -0.05 0.00 -0.04 2.03 1.94 1dnvA1 PRO 94 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 1dnvA1 PRO 94 HD2 -0.00 0.06 0.09 -0.04 3.68 3.79 1dnvA1 PRO 94 HD3 -0.00 0.20 0.30 -0.04 3.65 4.10 1dnvA1 PRO 95 HA -0.02 0.11 0.35 -0.51 4.44 4.37 1dnvA1 PRO 95 HB2 -0.04 -0.14 -0.07 -0.04 2.28 1.99 1dnvA1 PRO 95 HB3 -0.02 0.44 0.11 -0.04 2.02 2.51 1dnvA1 PRO 95 HG2 -0.01 -0.07 0.10 -0.04 2.03 2.00 1dnvA1 PRO 95 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1dnvA1 PRO 95 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 1dnvA1 PRO 95 HD3 -0.02 0.06 0.23 -0.04 3.65 3.87 1dnvA1 GLY 96 H -0.03 0.46 -0.12 -0.55 8.43 8.19 1dnvA1 GLY 96 HA2 -0.05 -0.04 0.29 -0.51 4.01 3.69 1dnvA1 GLY 96 HA3 -0.05 0.01 0.46 -0.51 4.01 3.92 1dnvA1 SER 97 H -0.02 0.24 -0.38 -0.55 8.46 7.76 1dnvA1 SER 97 HA -0.01 0.23 0.47 -0.75 4.49 4.43 1dnvA1 SER 97 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.83 1dnvA1 SER 97 HB3 0.02 -0.06 -0.16 -0.04 3.93 3.68 1dnvA1 ARG 98 H -0.00 0.50 0.39 -0.55 8.46 8.79 1dnvA1 ARG 98 HA -0.01 0.22 1.17 -0.75 4.34 4.97 1dnvA1 ARG 98 HB2 -0.03 0.02 -0.23 -0.04 1.90 1.62 1dnvA1 ARG 98 HB3 -0.04 -0.09 -0.25 -0.04 1.80 1.38 1dnvA1 ARG 98 HG2 -0.03 0.37 0.05 -0.04 1.67 2.01 1dnvA1 ARG 98 HG3 -0.02 -0.07 0.06 -0.04 1.67 1.59 1dnvA1 ARG 98 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1dnvA1 ARG 98 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.04 1dnvA1 VAL 99 H -0.01 0.55 0.26 -0.55 8.24 8.48 1dnvA1 VAL 99 HA 0.01 0.04 0.67 -0.75 4.13 4.09 1dnvA1 VAL 99 HB -0.05 -0.01 0.12 -0.04 2.12 2.14 1dnvA1 VAL 99 HG13 -0.08 -0.03 -0.15 -0.04 0.97 0.67 1dnvA1 VAL 99 HG23 -0.02 0.04 0.03 -0.04 0.95 0.95 1dnvA1 VAL 100 H -0.01 0.05 0.37 -0.55 8.24 8.10 1dnvA1 VAL 100 HA -0.06 0.20 0.66 -0.75 4.13 4.17 1dnvA1 VAL 100 HB -0.02 -0.07 0.21 -0.04 2.12 2.20 1dnvA1 VAL 100 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.84 1dnvA1 VAL 100 HG23 -0.01 0.01 0.10 -0.04 0.95 1.00 1dnvA1 GLU 101 H -0.02 0.23 0.38 -0.55 8.60 8.64 1dnvA1 GLU 101 HA -0.10 0.24 0.85 -0.75 4.29 4.52 1dnvA1 GLU 101 HB2 -0.05 0.09 -0.18 -0.04 2.09 1.92 1dnvA1 GLU 101 HB3 0.00 -0.09 -0.03 -0.04 1.99 1.84 1dnvA1 GLU 101 HG2 0.06 -0.03 -0.13 -0.04 2.34 2.20 1dnvA1 GLU 101 HG3 -0.00 0.03 -0.14 -0.04 2.34 2.19 1dnvA1 CYS 102 H 0.09 0.56 0.33 -0.55 8.50 8.93 1dnvA1 CYS 102 HA 0.19 0.02 0.62 -0.75 4.58 4.65 1dnvA1 CYS 102 HB2 0.15 0.20 0.23 -0.04 2.97 3.50 1dnvA1 CYS 102 HB3 -0.07 -0.02 -0.08 -0.04 2.97 2.76 1dnvA1 ASN 103 H 0.32 0.37 0.19 -0.55 8.53 8.87 1dnvA1 ASN 103 HA 0.43 0.19 1.25 -0.75 4.76 5.88 1dnvA1 ASN 103 HB2 0.17 -0.08 -0.22 -0.04 2.88 2.71 1dnvA1 ASN 103 HB3 0.14 -0.04 -0.08 -0.04 2.79 2.78 1dnvA1 ASN 103 HD21 0.03 0.04 -0.37 -0.04 7.03 6.69 1dnvA1 ASN 103 HD22 0.07 -0.07 -0.32 -0.04 7.74 7.37 1dnvA1 VAL 104 H 0.05 0.51 0.27 -0.55 8.24 8.53 1dnvA1 VAL 104 HA 0.01 0.42 1.00 -0.75 4.13 4.80 1dnvA1 VAL 104 HB -0.42 0.00 0.09 -0.04 2.12 1.75 1dnvA1 VAL 104 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.60 1dnvA1 VAL 104 HG23 0.11 -0.02 -0.25 -0.04 0.95 0.75 1dnvA1 LYS 105 H -0.03 0.44 0.31 -0.55 8.42 8.59 1dnvA1 LYS 105 HA -0.06 0.20 0.36 -0.75 4.32 4.07 1dnvA1 LYS 105 HB2 -0.04 -0.05 -0.04 -0.04 1.87 1.70 1dnvA1 LYS 105 HB3 -0.03 0.11 0.16 -0.04 1.79 1.99 1dnvA1 LYS 105 HG2 -0.00 0.01 -0.31 -0.04 1.46 1.12 1dnvA1 LYS 105 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 1dnvA1 LYS 105 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 1dnvA1 LYS 105 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1dnvA1 LYS 105 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 1dnvA1 LYS 105 HE3 0.01 0.04 -0.12 -0.04 2.99 2.88 1dnvA1 VAL 106 H -0.06 0.54 0.18 -0.55 8.24 8.35 1dnvA1 VAL 106 HA -0.04 0.32 1.19 -0.75 4.13 4.85 1dnvA1 VAL 106 HB 0.02 -0.08 -0.05 -0.04 2.12 1.96 1dnvA1 VAL 106 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 1dnvA1 VAL 106 HG23 -0.03 0.06 0.06 -0.04 0.95 1.00 1dnvA1 ILE 107 H -0.05 0.60 0.31 -0.55 8.25 8.56 1dnvA1 ILE 107 HA -0.05 0.19 1.00 -0.75 4.18 4.57 1dnvA1 ILE 107 HB -0.14 -0.09 0.02 -0.04 1.89 1.63 1dnvA1 ILE 107 HG12 -0.09 -0.00 -0.16 -0.04 1.49 1.20 1dnvA1 ILE 107 HG13 -0.07 0.03 -0.29 -0.04 1.21 0.84 1dnvA1 ILE 107 HG23 -0.12 -0.01 -0.86 -0.04 0.93 -0.10 1dnvA1 ILE 107 HD13 -0.07 -0.05 -0.12 -0.04 0.88 0.59 1dnvA1 PHE 108 H 0.05 0.59 0.05 -0.55 8.34 8.48 1dnvA1 PHE 108 HA -0.09 0.02 0.38 -0.75 4.62 4.17 1dnvA1 PHE 108 HB2 -0.10 0.01 0.04 -0.04 3.15 3.06 1dnvA1 PHE 108 HB3 -0.11 0.19 0.07 -0.04 3.06 3.17 1dnvA1 PHE 108 HD2 -0.06 0.10 -0.19 -0.04 7.28 7.09 1dnvA1 PHE 108 HE2 -0.02 0.06 -0.45 -0.04 7.38 6.93 1dnvA1 PHE 108 HZ -0.01 -0.02 -0.22 -0.04 7.32 7.04 1dnvA1 ARG 109 H -0.29 0.41 0.56 -0.55 8.46 8.58 1dnvA1 ARG 109 HA -0.41 -0.01 0.45 -0.75 4.34 3.62 1dnvA1 ARG 109 HB2 -0.60 -0.07 0.16 -0.04 1.90 1.35 1dnvA1 ARG 109 HB3 -0.89 0.58 0.23 -0.04 1.80 1.68 1dnvA1 ARG 109 HG2 -1.17 -0.03 -0.02 -0.04 1.67 0.41 1dnvA1 ARG 109 HG3 -0.55 -0.03 -0.07 -0.04 1.67 0.98 1dnvA1 ARG 109 HD2 -0.31 -0.02 0.22 -0.04 3.22 3.07 1dnvA1 ARG 109 HD3 -0.32 0.00 0.04 -0.04 3.22 2.90 1dnvA1 THR 110 H -1.01 0.09 -0.23 -0.55 8.28 6.58 1dnvA1 THR 110 HA -1.36 -0.03 0.15 -0.75 4.39 2.40 1dnvA1 THR 110 HB -0.32 0.37 0.64 -0.04 4.32 4.98 1dnvA1 THR 110 HG23 -0.09 -0.03 -0.32 -0.04 1.22 0.73 1dnvA1 ASN 111 H 0.09 0.30 0.19 -0.55 8.53 8.55 1dnvA1 ASN 111 HA 0.14 0.16 0.98 -0.75 4.76 5.28 1dnvA1 ASN 111 HB2 0.16 0.03 -0.17 -0.04 2.88 2.87 1dnvA1 ASN 111 HB3 0.44 -0.09 -0.22 -0.04 2.79 2.87 1dnvA1 ASN 111 HD21 0.10 -0.01 -0.33 -0.04 7.03 6.75 1dnvA1 ASN 111 HD22 0.10 0.04 -0.32 -0.04 7.74 7.52 1dnvA1 ARG 112 H 0.07 0.61 0.24 -0.55 8.46 8.82 1dnvA1 ARG 112 HA 0.06 0.16 0.94 -0.75 4.34 4.74 1dnvA1 ARG 112 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 1dnvA1 ARG 112 HB3 0.04 0.04 0.01 -0.04 1.80 1.83 1dnvA1 ARG 112 HG2 0.01 0.10 -0.20 -0.04 1.67 1.54 1dnvA1 ARG 112 HG3 0.01 -0.03 -0.33 -0.04 1.67 1.28 1dnvA1 ARG 112 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 1dnvA1 ARG 112 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 1dnvA1 ILE 113 H 0.07 0.28 0.20 -0.55 8.25 8.25 1dnvA1 ILE 113 HA 0.11 0.18 1.11 -0.75 4.18 4.83 1dnvA1 ILE 113 HB 0.09 0.05 0.05 -0.04 1.89 2.04 1dnvA1 ILE 113 HG12 0.10 0.04 -0.18 -0.04 1.49 1.40 1dnvA1 ILE 113 HG13 0.09 -0.14 -0.40 -0.04 1.21 0.72 1dnvA1 ILE 113 HG23 0.11 0.04 -0.06 -0.04 0.93 0.98 1dnvA1 ILE 113 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.77 1dnvA1 ALA 114 H 0.12 0.68 0.22 -0.55 8.40 8.88 1dnvA1 ALA 114 HA 0.12 0.03 0.33 -0.75 4.34 4.07 1dnvA1 ALA 114 HB3 0.10 -0.04 0.08 -0.04 1.41 1.51 1dnvA1 PHE 115 H 0.17 0.16 0.04 -0.55 8.34 8.15 1dnvA1 PHE 115 HA 0.03 0.21 0.83 -0.75 4.62 4.94 1dnvA1 PHE 115 HB2 0.03 0.11 -0.11 -0.04 3.15 3.14 1dnvA1 PHE 115 HB3 0.02 -0.09 0.10 -0.04 3.06 3.05 1dnvA1 PHE 115 HD2 0.02 0.11 -0.01 -0.04 7.28 7.36 1dnvA1 PHE 115 HE2 0.01 -0.13 -0.27 -0.04 7.38 6.96 1dnvA1 PHE 115 HZ 0.01 -0.04 -0.11 -0.04 7.32 7.14 1dnvA1 GLU 116 H -0.22 0.20 0.10 -0.55 8.60 8.13 1dnvA1 GLU 116 HA -0.11 -0.06 0.51 -0.75 4.29 3.88 1dnvA1 GLU 116 HB2 -0.20 -0.03 0.04 -0.04 2.09 1.86 1dnvA1 GLU 116 HB3 -0.12 0.16 0.00 -0.04 1.99 1.99 1dnvA1 GLU 116 HG2 -0.05 -0.10 0.06 -0.04 2.34 2.21 1dnvA1 GLU 116 HG3 -0.05 0.43 0.12 -0.04 2.34 2.79 1dnvA1 THR 117 H -0.09 -0.23 0.29 -0.55 8.28 7.70 1dnvA1 THR 117 HA -0.18 0.16 0.67 -0.75 4.39 4.30 1dnvA1 THR 117 HB -0.00 -0.05 -0.55 -0.04 4.32 3.68 1dnvA1 THR 117 HG23 0.09 0.01 -0.05 -0.04 1.22 1.23 1dnvA1 SER 118 H -0.05 -0.20 0.18 -0.55 8.46 7.84 1dnvA1 SER 118 HA -0.03 0.10 0.57 -0.75 4.49 4.37 1dnvA1 SER 118 HB2 -0.02 0.01 -0.10 -0.04 3.95 3.79 1dnvA1 SER 118 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 1dnvA1 SER 119 H -0.03 0.15 -0.07 -0.55 8.46 7.96 1dnvA1 SER 119 HA -0.07 -0.04 0.37 -0.75 4.49 4.00 1dnvA1 SER 119 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.93 1dnvA1 SER 119 HB3 -0.03 -0.13 0.14 -0.04 3.93 3.87 1dnvA1 THR 120 H -0.02 -0.05 -0.23 -0.55 8.28 7.43 1dnvA1 THR 120 HA -0.02 -0.05 0.23 -0.75 4.39 3.80 1dnvA1 THR 120 HB -0.02 -0.59 0.40 -0.04 4.32 4.07 1dnvA1 THR 120 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 1dnvA1 VAL 121 H -0.02 -0.01 0.09 -0.55 8.24 7.75 1dnvA1 VAL 121 HA -0.03 1.99 3.37 -0.75 4.13 8.71 1dnvA1 VAL 121 HB -0.02 0.05 -0.22 -0.04 2.12 1.88 1dnvA1 VAL 121 HG13 -0.02 -0.03 0.04 -0.04 0.97 0.91 1dnvA1 VAL 121 HG23 -0.01 -0.05 -0.09 -0.04 0.95 0.76 1dnvA1 THR 122 HA -0.03 -0.15 -1.07 -0.75 4.39 2.38 1dnvA1 THR 122 HB -0.05 -0.26 -0.02 -0.04 4.32 3.94 1dnvA1 THR 122 HG23 -0.04 -0.07 0.15 -0.04 1.22 1.22 1dnvA1 LYS 123 HA -0.04 -0.01 -0.28 -0.75 4.32 3.23 1dnvA1 LYS 123 HB2 -0.03 0.00 0.22 -0.04 1.87 2.02 1dnvA1 LYS 123 HB3 -0.03 -0.08 0.15 -0.04 1.79 1.80 1dnvA1 LYS 123 HG2 -0.03 0.20 0.07 -0.04 1.46 1.66 1dnvA1 LYS 123 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.35 1dnvA1 LYS 123 HD2 -0.06 -0.13 0.03 -0.04 1.69 1.49 1dnvA1 LYS 123 HD3 -0.05 -0.08 0.15 -0.04 1.68 1.66 1dnvA1 LYS 123 HE2 -0.04 0.19 0.06 -0.04 2.99 3.16 1dnvA1 LYS 123 HE3 -0.05 -0.07 0.07 -0.04 2.99 2.91 1dnvA1 GLN 124 H -0.04 0.42 0.44 -0.55 8.47 8.73 1dnvA1 GLN 124 HA -0.06 -0.09 0.39 -0.75 4.36 3.84 1dnvA1 GLN 124 HB2 -0.03 -0.06 -0.04 -0.04 2.15 1.99 1dnvA1 GLN 124 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 1dnvA1 GLN 124 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1dnvA1 GLN 124 HG3 -0.03 0.05 0.13 -0.04 2.39 2.50 1dnvA1 GLN 124 HE21 -0.04 -0.19 -0.01 -0.04 6.97 6.69 1dnvA1 GLN 124 HE22 -0.03 -0.13 0.12 -0.04 7.69 7.61 1dnvA1 ALA 125 H -0.11 0.04 0.12 -0.55 8.40 7.90 1dnvA1 ALA 125 HA -0.33 -0.02 0.58 -0.75 4.34 3.82 1dnvA1 ALA 125 HB3 -0.31 -0.02 0.07 -0.04 1.41 1.11 1dnvA1 THR 126 H -0.09 0.18 0.26 -0.55 8.28 8.08 1dnvA1 THR 126 HA 0.18 0.05 0.53 -0.75 4.39 4.40 1dnvA1 THR 126 HB 0.04 0.17 -0.36 -0.04 4.32 4.13 1dnvA1 THR 126 HG23 0.08 -0.03 -0.08 -0.04 1.22 1.16 1dnvA1 LEU 127 H 0.17 0.17 0.13 -0.55 8.37 8.29 1dnvA1 LEU 127 HA 0.08 0.19 0.71 -0.75 4.35 4.57 1dnvA1 LEU 127 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 1dnvA1 LEU 127 HB3 -0.05 0.01 0.14 -0.04 1.64 1.70 1dnvA1 LEU 127 HG 0.16 -0.03 0.01 -0.04 1.64 1.74 1dnvA1 LEU 127 HD13 0.08 -0.02 0.05 -0.04 0.93 1.00 1dnvA1 LEU 127 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 1dnvA1 ASN 128 H 0.10 -0.09 -0.50 -0.55 8.53 7.50 1dnvA1 ASN 128 HA 0.05 0.13 0.72 -0.75 4.76 4.90 1dnvA1 ASN 128 HB2 0.06 -0.08 0.04 -0.04 2.88 2.85 1dnvA1 ASN 128 HB3 0.04 0.09 -0.03 -0.04 2.79 2.86 1dnvA1 ASN 128 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 1dnvA1 ASN 128 HD22 0.05 -0.11 -0.04 -0.04 7.74 7.60 1dnvA1 GLN 129 HA 0.07 -0.06 0.06 -0.75 4.36 3.67 1dnvA1 GLN 129 HB2 0.05 0.06 0.17 -0.04 2.15 2.39 1dnvA1 GLN 129 HB3 0.07 -0.10 -0.03 -0.04 2.02 1.92 1dnvA1 GLN 129 HG2 0.08 -0.02 -0.28 -0.04 2.40 2.15 1dnvA1 GLN 129 HG3 0.06 0.14 -0.84 -0.04 2.39 1.70 1dnvA1 GLN 129 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 1dnvA1 GLN 129 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 1dnvA1 ILE 130 H 0.06 0.17 0.05 -0.55 8.25 7.99 1dnvA1 ILE 130 HA 0.05 0.10 -0.34 -0.75 4.18 3.23 1dnvA1 ILE 130 HB 0.04 0.08 0.26 -0.04 1.89 2.23 1dnvA1 ILE 130 HG12 0.03 -0.04 0.05 -0.04 1.49 1.49 1dnvA1 ILE 130 HG13 0.03 -0.04 -0.07 -0.04 1.21 1.09 1dnvA1 ILE 130 HG23 0.05 -0.01 0.06 -0.04 0.93 0.98 1dnvA1 ILE 130 HD13 0.03 0.01 0.06 -0.04 0.88 0.94 1dnvA1 SER 131 H 0.05 0.21 0.02 -0.55 8.46 8.19 1dnvA1 SER 131 HA 0.05 0.25 0.71 -0.75 4.49 4.74 1dnvA1 SER 131 HB2 0.07 0.05 -0.14 -0.04 3.95 3.88 1dnvA1 SER 131 HB3 0.06 -0.05 -0.07 -0.04 3.93 3.83 1dnvA1 ASN 132 H -0.01 0.28 0.08 -0.55 8.53 8.33 1dnvA1 ASN 132 HA -0.05 -0.14 0.52 -0.75 4.76 4.33 1dnvA1 ASN 132 HB2 -0.02 0.35 0.13 -0.04 2.88 3.29 1dnvA1 ASN 132 HB3 -0.00 0.00 0.15 -0.04 2.79 2.89 1dnvA1 ASN 132 HD21 0.00 0.01 -0.12 -0.04 7.03 6.88 1dnvA1 ASN 132 HD22 -0.00 -0.01 -0.15 -0.04 7.74 7.54 1dnvA1 VAL 133 H -0.17 -0.16 0.25 -0.55 8.24 7.61 1dnvA1 VAL 133 HA -0.20 0.20 0.60 -0.75 4.13 3.97 1dnvA1 VAL 133 HB -0.10 -0.14 0.08 -0.04 2.12 1.92 1dnvA1 VAL 133 HG13 -0.11 0.03 -0.05 -0.04 0.97 0.81 1dnvA1 VAL 133 HG23 -1.09 -0.02 -0.01 -0.04 0.95 -0.21 1dnvA1 GLN 134 H -0.06 0.75 0.39 -0.55 8.47 9.01 1dnvA1 GLN 134 HA -0.00 0.18 0.91 -0.75 4.36 4.70 1dnvA1 GLN 134 HB2 -0.07 0.10 -0.01 -0.04 2.15 2.13 1dnvA1 GLN 134 HB3 -0.07 0.01 -0.01 -0.04 2.02 1.91 1dnvA1 GLN 134 HG2 -0.07 -0.05 -0.25 -0.04 2.40 1.99 1dnvA1 GLN 134 HG3 -0.07 -0.02 -0.16 -0.04 2.39 2.09 1dnvA1 GLN 134 HE21 -0.05 -0.03 -0.06 -0.04 6.97 6.79 1dnvA1 GLN 134 HE22 -0.06 0.08 -0.10 -0.04 7.69 7.57 1dnvA1 THR 135 H 0.10 0.33 0.30 -0.55 8.28 8.45 1dnvA1 THR 135 HA -0.03 0.35 1.09 -0.75 4.39 5.05 1dnvA1 THR 135 HB -0.01 0.08 0.21 -0.04 4.32 4.56 1dnvA1 THR 135 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 1dnvA1 ALA 136 H -0.07 0.67 0.40 -0.55 8.40 8.85 1dnvA1 ALA 136 HA -0.05 -0.03 0.57 -0.75 4.34 4.07 1dnvA1 ALA 136 HB3 -0.12 0.04 -0.01 -0.04 1.41 1.28 1dnvA1 ILE 137 H -0.06 0.09 0.09 -0.55 8.25 7.83 1dnvA1 ILE 137 HA -0.08 0.28 1.14 -0.75 4.18 4.77 1dnvA1 ILE 137 HB -0.01 -0.21 0.29 -0.04 1.89 1.93 1dnvA1 ILE 137 HG12 -0.03 -0.07 -0.01 -0.04 1.49 1.34 1dnvA1 ILE 137 HG13 -0.02 0.06 0.01 -0.04 1.21 1.21 1dnvA1 ILE 137 HG23 0.02 0.03 0.05 -0.04 0.93 1.00 1dnvA1 ILE 137 HD13 -0.10 0.05 -0.38 -0.04 0.88 0.41 1dnvA1 GLY 138 H -0.00 0.12 0.17 -0.55 8.43 8.17 1dnvA1 GLY 138 HA2 0.02 -0.05 0.29 -0.51 4.01 3.76 1dnvA1 GLY 138 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 1dnvA1 LEU 139 H -0.13 0.07 -0.46 -0.55 8.37 7.30 1dnvA1 LEU 139 HA -0.31 -0.03 0.21 -0.75 4.35 3.46 1dnvA1 LEU 139 HB2 -0.33 -0.01 -0.01 -0.04 1.64 1.25 1dnvA1 LEU 139 HB3 -0.22 0.08 0.03 -0.04 1.64 1.48 1dnvA1 LEU 139 HG -0.78 0.02 -0.14 -0.04 1.64 0.71 1dnvA1 LEU 139 HD13 -0.32 0.02 -0.13 -0.04 0.93 0.46 1dnvA1 LEU 139 HD23 -0.27 -0.09 -0.23 -0.04 0.89 0.26 1dnvA1 ASN 140 H -0.20 0.18 -0.30 -0.55 8.53 7.66 1dnvA1 ASN 140 HA 0.05 -0.04 -0.02 -0.75 4.76 4.00 1dnvA1 ASN 140 HB2 0.01 0.08 0.03 -0.04 2.88 2.96 1dnvA1 ASN 140 HB3 -0.02 0.02 -0.07 -0.04 2.79 2.67 1dnvA1 ASN 140 HD21 0.00 0.68 -0.34 -0.04 7.03 7.33 1dnvA1 ASN 140 HD22 -0.09 -0.08 -0.31 -0.04 7.74 7.22 1dnvA1 LYS 141 H -0.04 0.02 0.04 -0.55 8.42 7.89 1dnvA1 LYS 141 HA -0.06 -0.01 0.14 -0.75 4.32 3.64 1dnvA1 LYS 141 HB2 -0.04 -0.11 0.19 -0.04 1.87 1.87 1dnvA1 LYS 141 HB3 -0.05 0.06 0.06 -0.04 1.79 1.82 1dnvA1 LYS 141 HG2 -0.00 -0.18 -0.07 -0.04 1.46 1.17 1dnvA1 LYS 141 HG3 -0.04 0.55 -0.05 -0.04 1.46 1.88 1dnvA1 LYS 141 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.59 1dnvA1 LYS 141 HD3 -0.02 -0.16 -0.13 -0.04 1.68 1.32 1dnvA1 LYS 141 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.78 1dnvA1 LYS 141 HE3 -0.09 0.06 -0.07 -0.04 2.99 2.85 1dnvA1 LEU 142 H -0.14 0.42 -0.00 -0.55 8.37 8.10 1dnvA1 LEU 142 HA -0.46 0.12 0.12 -0.75 4.35 3.36 1dnvA1 LEU 142 HB2 -0.18 -0.13 -0.06 -0.04 1.64 1.24 1dnvA1 LEU 142 HB3 -0.32 -0.04 -0.00 -0.04 1.64 1.23 1dnvA1 LEU 142 HG -0.02 -0.08 0.02 -0.04 1.64 1.52 1dnvA1 LEU 142 HD13 -0.23 0.02 -0.04 -0.04 0.93 0.65 1dnvA1 LEU 142 HD23 -0.02 -0.07 0.11 -0.04 0.89 0.87 1dnvA1 GLY 143 H -0.30 0.52 -0.02 -0.55 8.43 8.09 1dnvA1 GLY 143 HA2 -0.57 -0.03 0.33 -0.51 4.01 3.23 1dnvA1 GLY 143 HA3 -0.74 -0.19 0.32 -0.51 4.01 2.88 1dnvA1 TRP 144 H -0.48 0.02 -0.06 -0.55 7.97 6.91 1dnvA1 TRP 144 HA 0.04 0.24 0.75 -0.75 4.62 4.90 1dnvA1 TRP 144 HB2 0.08 -0.01 0.20 -0.04 3.23 3.46 1dnvA1 TRP 144 HB3 0.04 0.05 0.01 -0.04 3.23 3.29 1dnvA1 TRP 144 HD1 0.01 0.06 -0.09 -0.04 7.22 7.16 1dnvA1 TRP 144 HE1 -0.01 -0.02 -0.05 -0.04 10.20 10.09 1dnvA1 TRP 144 HE3 0.10 0.07 -0.09 -0.04 7.59 7.63 1dnvA1 TRP 144 HZ2 0.01 -0.01 -0.14 -0.04 7.44 7.25 1dnvA1 TRP 144 HZ3 0.10 -0.02 -0.18 -0.04 7.13 6.99 1dnvA1 TRP 144 HH2 0.09 -0.07 -0.76 -0.04 7.19 6.41 1dnvA1 GLY 145 H 0.20 0.38 -0.04 -0.55 8.43 8.43 1dnvA1 GLY 145 HA2 0.23 0.02 0.78 -0.51 4.01 4.53 1dnvA1 GLY 145 HA3 0.28 -0.02 0.18 -0.51 4.01 3.94 1dnvA1 ILE 146 H -0.23 0.82 0.32 -0.55 8.25 8.61 1dnvA1 ILE 146 HA 0.05 0.06 0.68 -0.75 4.18 4.22 1dnvA1 ILE 146 HB 0.02 0.15 -0.22 -0.04 1.89 1.81 1dnvA1 ILE 146 HG12 -0.04 -0.17 -0.19 -0.04 1.49 1.05 1dnvA1 ILE 146 HG13 0.03 -0.02 -0.17 -0.04 1.21 1.01 1dnvA1 ILE 146 HG23 -0.21 -0.03 -0.14 -0.04 0.93 0.52 1dnvA1 ILE 146 HD13 -0.21 0.04 -0.16 -0.04 0.88 0.51 1dnvA1 ASN 147 H 0.07 0.13 0.05 -0.55 8.53 8.23 1dnvA1 ASN 147 HA 0.13 0.09 0.50 -0.75 4.76 4.72 1dnvA1 ASN 147 HB2 0.12 -0.05 0.06 -0.04 2.88 2.97 1dnvA1 ASN 147 HB3 0.13 0.07 0.05 -0.04 2.79 3.00 1dnvA1 ASN 147 HD21 0.12 -0.03 -0.14 -0.04 7.03 6.93 1dnvA1 ASN 147 HD22 0.12 -0.01 -0.10 -0.04 7.74 7.71 1dnvA1 ARG 148 H -0.07 -0.01 -0.39 -0.55 8.46 7.44 1dnvA1 ARG 148 HA -0.05 0.00 0.24 -0.75 4.34 3.78 1dnvA1 ARG 148 HB2 -0.18 -0.14 -0.06 -0.04 1.90 1.48 1dnvA1 ARG 148 HB3 -0.12 -0.02 0.01 -0.04 1.80 1.62 1dnvA1 ARG 148 HG2 -0.13 -0.23 -0.15 -0.04 1.67 1.12 1dnvA1 ARG 148 HG3 -0.07 0.12 -0.31 -0.04 1.67 1.37 1dnvA1 ARG 148 HD2 -0.05 -0.51 -0.36 -0.04 3.22 2.25 1dnvA1 ARG 148 HD3 -0.05 1.00 -0.13 -0.04 3.22 3.99 1dnvA1 ALA 149 H -0.03 -0.08 0.04 -0.55 8.40 7.79 1dnvA1 ALA 149 HA -0.05 0.64 2.31 -0.75 4.34 6.49 1dnvA1 ALA 149 HB3 -0.01 0.07 0.23 -0.04 1.41 1.65 1dnvA1 PHE 150 H -0.06 -0.09 0.18 -0.55 8.34 7.82 1dnvA1 PHE 150 HA -0.12 -0.12 0.40 -0.75 4.62 4.03 1dnvA1 PHE 150 HB2 -0.10 -0.11 0.13 -0.04 3.15 3.02 1dnvA1 PHE 150 HB3 -0.10 0.15 0.11 -0.04 3.06 3.18 1dnvA1 PHE 150 HD2 -0.08 0.17 0.09 -0.04 7.28 7.42 1dnvA1 PHE 150 HE2 -0.08 -0.01 0.03 -0.04 7.38 7.28 1dnvA1 PHE 150 HZ -0.10 -0.04 0.03 -0.04 7.32 7.16 1dnvA1 THR 151 H -0.10 -0.06 0.06 -0.55 8.28 7.63 1dnvA1 THR 151 HA 0.04 1.00 0.78 -0.75 4.39 5.45 1dnvA1 THR 151 HB -0.12 -0.32 -0.01 -0.04 4.32 3.82 1dnvA1 THR 151 HG23 -0.15 0.08 -0.29 -0.04 1.22 0.82 1dnvA1 ALA 152 H 0.14 -0.05 -0.31 -0.55 8.40 7.64 1dnvA1 ALA 152 HA 0.10 -0.11 0.40 -0.75 4.34 3.97 1dnvA1 ALA 152 HB3 0.04 0.02 0.37 -0.04 1.41 1.80 1dnvA1 PHE 153 H -0.08 0.12 0.11 -0.55 8.34 7.94 1dnvA1 PHE 153 HA -0.05 0.29 1.25 -0.75 4.62 5.36 1dnvA1 PHE 153 HB2 -0.06 0.00 -0.17 -0.04 3.15 2.88 1dnvA1 PHE 153 HB3 -0.07 -0.39 -0.25 -0.04 3.06 2.31 1dnvA1 PHE 153 HD2 -0.12 -0.01 -0.20 -0.04 7.28 6.92 1dnvA1 PHE 153 HE2 -0.26 0.06 -0.05 -0.04 7.38 7.09 1dnvA1 PHE 153 HZ -0.39 -0.05 -0.05 -0.04 7.32 6.79 1dnvA1 GLN 154 H 0.22 0.12 0.04 -0.55 8.47 8.30 1dnvA1 GLN 154 HA 0.02 -0.08 0.17 -0.75 4.36 3.72 1dnvA1 GLN 154 HB2 0.09 0.06 0.07 -0.04 2.15 2.33 1dnvA1 GLN 154 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 1dnvA1 GLN 154 HG2 0.33 0.25 -0.13 -0.04 2.40 2.81 1dnvA1 GLN 154 HG3 0.28 -0.03 -0.11 -0.04 2.39 2.49 1dnvA1 GLN 154 HE21 0.16 0.53 0.37 -0.04 6.97 8.00 1dnvA1 GLN 154 HE22 0.11 -0.07 0.02 -0.04 7.69 7.71 1dnvA1 SER 155 H 0.02 0.05 0.08 -0.55 8.46 8.07 1dnvA1 SER 155 HA -0.03 0.09 0.49 -0.75 4.49 4.28 1dnvA1 SER 155 HB2 -0.00 -0.09 0.09 -0.04 3.95 3.91 1dnvA1 SER 155 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1dnvA1 ASP 156 H -0.00 0.02 0.13 -0.55 8.40 8.01 1dnvA1 ASP 156 HA 0.03 -0.01 0.26 -0.75 4.63 4.16 1dnvA1 ASP 156 HB2 0.01 -0.04 0.17 -0.04 2.71 2.81 1dnvA1 ASP 156 HB3 0.02 0.04 -0.00 -0.04 2.70 2.72 1dnvA1 GLN 157 H 0.08 0.03 0.23 -0.55 8.47 8.26 1dnvA1 GLN 157 HA 0.17 0.18 0.53 -0.75 4.36 4.48 1dnvA1 GLN 157 HB2 0.06 0.19 0.49 -0.04 2.15 2.86 1dnvA1 GLN 157 HB3 0.06 -0.31 0.36 -0.04 2.02 2.09 1dnvA1 GLN 157 HG2 0.03 -0.06 -1.13 -0.04 2.40 1.20 1dnvA1 GLN 157 HG3 0.01 0.07 -0.06 -0.04 2.39 2.37 1dnvA1 GLN 157 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 1dnvA1 GLN 157 HE22 0.04 -0.16 -0.01 -0.04 7.69 7.53 1dnvA1 PRO 158 HA 0.14 0.16 0.34 -0.51 4.44 4.58 1dnvA1 PRO 158 HB2 0.02 0.02 0.23 -0.04 2.28 2.50 1dnvA1 PRO 158 HB3 -0.01 0.27 -0.12 -0.04 2.02 2.12 1dnvA1 PRO 158 HG2 0.04 0.01 0.00 -0.04 2.03 2.04 1dnvA1 PRO 158 HG3 0.02 -0.08 -0.12 -0.04 2.03 1.80 1dnvA1 PRO 158 HD2 0.12 0.28 0.23 -0.04 3.68 4.27 1dnvA1 PRO 158 HD3 0.07 -1.89 0.62 -0.04 3.65 2.41 1dnvA1 MET 159 H 0.17 0.05 -0.17 -0.55 8.47 7.97 1dnvA1 MET 159 HA 0.16 0.21 0.87 -0.75 4.52 5.00 1dnvA1 MET 159 HB2 -0.07 -0.07 -0.07 -0.04 2.15 1.89 1dnvA1 MET 159 HB3 -0.03 0.40 0.17 -0.04 2.03 2.53 1dnvA1 MET 159 HG2 0.16 -0.06 -0.29 -0.04 2.63 2.40 1dnvA1 MET 159 HG3 0.14 0.09 -0.43 -0.04 2.56 2.32 1dnvA1 MET 159 HE3 0.21 -0.01 0.04 -0.04 2.10 2.30 1dnvA1 ILE 160 H 0.04 -0.00 0.08 -0.55 8.25 7.81 1dnvA1 ILE 160 HA -0.22 0.30 0.63 -0.75 4.18 4.13 1dnvA1 ILE 160 HB 0.06 -0.03 0.04 -0.04 1.89 1.92 1dnvA1 ILE 160 HG12 -0.07 -0.18 -0.01 -0.04 1.49 1.19 1dnvA1 ILE 160 HG13 0.25 0.05 0.03 -0.04 1.21 1.50 1dnvA1 ILE 160 HG23 -0.05 0.05 0.15 -0.04 0.93 1.04 1dnvA1 ILE 160 HD13 0.04 0.09 -0.30 -0.04 0.88 0.66 1dnvA1 PRO 161 HA -0.40 0.18 0.74 -0.51 4.44 4.45 1dnvA1 PRO 161 HB2 -0.58 -0.02 -0.08 -0.04 2.28 1.56 1dnvA1 PRO 161 HB3 -2.23 0.04 -0.15 -0.04 2.02 -0.37 1dnvA1 PRO 161 HG2 -0.37 0.08 -0.10 -0.04 2.03 1.60 1dnvA1 PRO 161 HG3 -0.59 0.07 -0.12 -0.04 2.03 1.35 1dnvA1 PRO 161 HD2 -0.22 0.15 0.07 -0.04 3.68 3.65 1dnvA1 PRO 161 HD3 -0.27 0.11 0.18 -0.04 3.65 3.63 1dnvA1 THR 162 H 0.03 -0.04 -0.36 -0.55 8.28 7.37 1dnvA1 THR 162 HA -0.01 0.01 0.40 -0.75 4.39 4.04 1dnvA1 THR 162 HB 0.07 0.18 0.33 -0.04 4.32 4.87 1dnvA1 THR 162 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25 1dnvA1 ALA 163 HA 0.02 -0.03 0.20 -0.75 4.34 3.78 1dnvA1 ALA 163 HB3 0.02 0.02 -0.10 -0.04 1.41 1.32 1dnvA1 THR 164 H 0.01 -0.01 0.08 -0.55 8.28 7.81 1dnvA1 THR 164 HA -0.04 0.08 0.18 -0.75 4.39 3.86 1dnvA1 THR 164 HB -0.03 0.10 -0.00 -0.04 4.32 4.34 1dnvA1 THR 164 HG23 0.04 -0.04 0.05 -0.04 1.22 1.23 1dnvA1 THR 165 H -0.02 -0.21 0.01 -0.55 8.28 7.52 1dnvA1 THR 165 HA -0.02 -0.23 0.28 -0.75 4.39 3.67 1dnvA1 THR 165 HB -0.02 -0.19 -0.05 -0.04 4.32 4.02 1dnvA1 THR 165 HG23 0.02 -0.03 -0.68 -0.04 1.22 0.49 1dnvA1 ALA 166 H -0.03 -0.02 0.07 -0.55 8.40 7.87 1dnvA1 ALA 166 HA -0.04 0.08 0.47 -0.75 4.34 4.11 1dnvA1 ALA 166 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.41 1dnvA1 PRO 167 HA -0.11 0.02 0.30 -0.51 4.44 4.14 1dnvA1 PRO 167 HB2 -0.41 -0.01 -0.05 -0.04 2.28 1.77 1dnvA1 PRO 167 HB3 -0.18 0.11 -0.04 -0.04 2.02 1.87 1dnvA1 PRO 167 HG2 0.01 -0.06 -0.06 -0.04 2.03 1.87 1dnvA1 PRO 167 HG3 -0.03 0.01 -0.24 -0.04 2.03 1.72 1dnvA1 PRO 167 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 1dnvA1 PRO 167 HD3 -0.04 0.18 0.27 -0.04 3.65 4.02 1dnvA1 LYS 168 H -0.14 0.17 0.06 -0.55 8.42 7.95 1dnvA1 LYS 168 HA -0.24 0.10 0.94 -0.75 4.32 4.37 1dnvA1 LYS 168 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 1dnvA1 LYS 168 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.65 1dnvA1 LYS 168 HG2 -0.13 0.06 -0.23 -0.04 1.46 1.12 1dnvA1 LYS 168 HG3 -0.04 0.10 -0.04 -0.04 1.46 1.43 1dnvA1 LYS 168 HD2 -0.67 -0.05 -0.01 -0.04 1.69 0.91 1dnvA1 LYS 168 HD3 -0.25 -0.09 -0.07 -0.04 1.68 1.22 1dnvA1 LYS 168 HE2 -0.27 -0.04 -0.07 -0.04 2.99 2.57 1dnvA1 LYS 168 HE3 -0.34 0.15 -0.04 -0.04 2.99 2.71 1dnvA1 TYR 169 H -0.07 -0.01 0.23 -0.55 8.29 7.89 1dnvA1 TYR 169 HA 0.00 0.19 0.91 -0.75 4.56 4.91 1dnvA1 TYR 169 HB2 0.01 -0.03 0.11 -0.04 3.06 3.10 1dnvA1 TYR 169 HB3 0.01 -0.03 0.05 -0.04 2.98 2.98 1dnvA1 TYR 169 HD2 0.03 0.06 -0.03 -0.04 7.15 7.17 1dnvA1 TYR 169 HE2 0.03 0.07 -0.07 -0.04 6.85 6.85 1dnvA1 GLU 170 H 0.11 0.06 0.21 -0.55 8.60 8.43 1dnvA1 GLU 170 HA 0.03 0.02 0.69 -0.75 4.29 4.28 1dnvA1 GLU 170 HB2 0.02 0.04 0.23 -0.04 2.09 2.33 1dnvA1 GLU 170 HB3 0.06 0.08 0.18 -0.04 1.99 2.27 1dnvA1 GLU 170 HG2 0.00 0.15 -0.25 -0.04 2.34 2.20 1dnvA1 GLU 170 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1dnvA1 PRO 171 HA -0.02 0.08 0.83 -0.51 4.44 4.82 1dnvA1 PRO 171 HB2 -0.05 0.12 -0.15 -0.04 2.28 2.16 1dnvA1 PRO 171 HB3 -0.03 -0.04 -0.23 -0.04 2.02 1.67 1dnvA1 PRO 171 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 1dnvA1 PRO 171 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 1dnvA1 PRO 171 HD2 -0.00 0.15 0.26 -0.04 3.68 4.04 1dnvA1 PRO 171 HD3 -0.00 0.05 0.22 -0.04 3.65 3.87 1dnvA1 VAL 172 H -0.00 0.58 0.34 -0.55 8.24 8.61 1dnvA1 VAL 172 HA 0.01 0.22 0.94 -0.75 4.13 4.55 1dnvA1 VAL 172 HB 0.18 -0.05 -0.13 -0.04 2.12 2.08 1dnvA1 VAL 172 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.77 1dnvA1 VAL 172 HG23 0.12 -0.01 0.00 -0.04 0.95 1.02 1dnvA1 THR 173 H 0.06 0.30 0.17 -0.55 8.28 8.26 1dnvA1 THR 173 HA -0.38 -0.02 0.79 -0.75 4.39 4.03 1dnvA1 THR 173 HB -0.08 0.07 -0.12 -0.04 4.32 4.15 1dnvA1 THR 173 HG23 -0.15 -0.14 -0.34 -0.04 1.22 0.55 1dnvA1 GLY 174 H 0.10 0.04 -0.04 -0.55 8.43 7.98 1dnvA1 GLY 174 HA2 0.04 0.23 0.82 -0.51 4.01 4.59 1dnvA1 GLY 174 HA3 0.09 0.09 0.40 -0.51 4.01 4.09 1dnvA1 ASP 175 H -0.03 0.25 -0.42 -0.55 8.40 7.65 1dnvA1 ASP 175 HA -0.04 0.06 0.25 -0.75 4.63 4.15 1dnvA1 ASP 175 HB2 -0.01 -0.02 -0.08 -0.04 2.71 2.56 1dnvA1 ASP 175 HB3 -0.01 0.22 -0.02 -0.04 2.70 2.85 1dnvA1 THR 176 H -0.07 -0.00 -0.60 -0.55 8.28 7.06 1dnvA1 THR 176 HA -0.09 0.18 0.85 -0.75 4.39 4.58 1dnvA1 THR 176 HB -0.06 0.13 0.04 -0.04 4.32 4.39 1dnvA1 THR 176 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1dnvA1 GLY 177 H -0.56 -0.34 0.03 -0.55 8.43 7.01 1dnvA1 GLY 177 HA2 -0.88 0.23 0.71 -0.51 4.01 3.57 1dnvA1 GLY 177 HA3 -0.40 0.15 0.45 -0.51 4.01 3.70 1dnvA1 TYR 178 H -0.69 0.95 0.46 -0.55 8.29 8.47 1dnvA1 TYR 178 HA -0.06 0.09 0.48 -0.75 4.56 4.31 1dnvA1 TYR 178 HB2 -0.23 0.01 0.01 -0.04 3.06 2.81 1dnvA1 TYR 178 HB3 -0.13 0.03 0.15 -0.04 2.98 2.98 1dnvA1 TYR 178 HD2 -0.13 0.04 -0.11 -0.04 7.15 6.91 1dnvA1 TYR 178 HE2 -0.08 -0.03 -0.29 -0.04 6.85 6.41 1dnvA1 ARG 179 H 0.03 0.14 0.11 -0.55 8.46 8.19 1dnvA1 ARG 179 HA 0.02 0.08 0.24 -0.75 4.34 3.92 1dnvA1 ARG 179 HB2 -0.01 0.16 0.16 -0.04 1.90 2.17 1dnvA1 ARG 179 HB3 -0.01 -0.08 0.20 -0.04 1.80 1.87 1dnvA1 ARG 179 HG2 -0.05 -0.11 -0.24 -0.04 1.67 1.23 1dnvA1 ARG 179 HG3 -0.10 0.07 -0.10 -0.04 1.67 1.50 1dnvA1 ARG 179 HD2 0.07 -0.02 -0.00 -0.04 3.22 3.22 1dnvA1 ARG 179 HD3 0.11 0.06 0.00 -0.04 3.22 3.34 1dnvA1 GLY 180 H -0.02 0.23 -0.10 -0.55 8.43 8.00 1dnvA1 GLY 180 HA2 -0.02 0.01 0.16 -0.51 4.01 3.64 1dnvA1 GLY 180 HA3 -0.02 0.14 0.69 -0.51 4.01 4.31 1dnvA1 MET 181 H -0.05 0.48 0.13 -0.55 8.47 8.48 1dnvA1 MET 181 HA -0.34 0.08 0.40 -0.75 4.52 3.91 1dnvA1 MET 181 HB2 -0.03 0.65 0.38 -0.04 2.15 3.12 1dnvA1 MET 181 HB3 -0.09 -0.17 0.18 -0.04 2.03 1.91 1dnvA1 MET 181 HG2 -0.19 -0.01 -0.11 -0.04 2.63 2.28 1dnvA1 MET 181 HG3 -0.28 -0.00 0.10 -0.04 2.56 2.34 1dnvA1 MET 181 HE3 0.14 -0.01 -0.02 -0.04 2.10 2.16 1dnvA1 ILE 182 H -0.07 0.11 -0.07 -0.55 8.25 7.67 1dnvA1 ILE 182 HA 0.08 0.14 0.25 -0.75 4.18 3.90 1dnvA1 ILE 182 HB 0.12 0.06 0.06 -0.04 1.89 2.09 1dnvA1 ILE 182 HG12 0.07 -0.18 0.05 -0.04 1.49 1.39 1dnvA1 ILE 182 HG13 0.17 0.01 -0.11 -0.04 1.21 1.24 1dnvA1 ILE 182 HG23 0.01 0.00 0.08 -0.04 0.93 0.97 1dnvA1 ILE 182 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 1dnvA1 ALA 183 H 0.00 0.03 -0.19 -0.55 8.40 7.69 1dnvA1 ALA 183 HA 0.11 0.10 0.24 -0.75 4.34 4.04 1dnvA1 ALA 183 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 1dnvA1 ASP 184 H -0.15 0.61 -0.42 -0.55 8.40 7.89 1dnvA1 ASP 184 HA 0.13 -0.08 0.31 -0.75 4.63 4.24 1dnvA1 ASP 184 HB2 -0.14 0.13 0.08 -0.04 2.71 2.75 1dnvA1 ASP 184 HB3 -0.42 0.08 0.10 -0.04 2.70 2.42 1dnvA1 TYR 185 H -0.34 0.54 -0.06 -0.55 8.29 7.88 1dnvA1 TYR 185 HA -0.04 -0.04 0.61 -0.75 4.56 4.33 1dnvA1 TYR 185 HB2 -1.47 0.12 0.12 -0.04 3.06 1.79 1dnvA1 TYR 185 HB3 -0.85 -0.07 0.05 -0.04 2.98 2.07 1dnvA1 TYR 185 HD2 -0.12 0.05 -0.22 -0.04 7.15 6.82 1dnvA1 TYR 185 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.66 1dnvA1 TYR 186 H -0.05 0.31 -0.06 -0.55 8.29 7.94 1dnvA1 TYR 186 HA 0.18 0.26 1.11 -0.75 4.56 5.36 1dnvA1 TYR 186 HB2 0.12 -0.02 -0.08 -0.04 3.06 3.05 1dnvA1 TYR 186 HB3 0.13 -0.08 0.06 -0.04 2.98 3.05 1dnvA1 TYR 186 HD2 0.16 -0.02 -0.11 -0.04 7.15 7.14 1dnvA1 TYR 186 HE2 -0.06 0.05 -0.10 -0.04 6.85 6.70 1dnvA1 GLY 187 H 0.14 0.72 -0.06 -0.55 8.43 8.68 1dnvA1 GLY 187 HA2 0.10 0.08 -0.06 -0.51 4.01 3.62 1dnvA1 GLY 187 HA3 0.12 0.06 0.56 -0.51 4.01 4.24 1dnvA1 ALA 188 H 0.22 0.12 0.05 -0.55 8.40 8.24 1dnvA1 ALA 188 HA 0.16 0.19 0.91 -0.75 4.34 4.84 1dnvA1 ALA 188 HB3 0.25 -0.04 -0.04 -0.04 1.41 1.54 1dnvA1 ASP 189 H 0.10 0.07 0.15 -0.55 8.40 8.18 1dnvA1 ASP 189 HA 0.12 0.17 0.54 -0.75 4.63 4.70 1dnvA1 ASP 189 HB2 -0.03 -0.25 0.12 -0.04 2.71 2.51 1dnvA1 ASP 189 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1dnvA1 SER 190 H -0.01 0.16 0.15 -0.55 8.46 8.22 1dnvA1 SER 190 HA -0.97 0.11 0.20 -0.75 4.49 3.08 1dnvA1 SER 190 HB2 -0.08 -0.04 0.09 -0.04 3.95 3.88 1dnvA1 SER 190 HB3 -0.11 0.03 0.10 -0.04 3.93 3.91 1dnvA1 THR 191 H -0.23 -0.17 -0.69 -0.55 8.28 6.64 1dnvA1 THR 191 HA -0.27 0.26 0.92 -0.75 4.39 4.54 1dnvA1 THR 191 HB -0.09 -0.00 -0.05 -0.04 4.32 4.14 1dnvA1 THR 191 HG23 -0.08 -0.00 -0.07 -0.04 1.22 1.02 1dnvA1 ASN 192 H -0.14 -0.06 -0.00 -0.55 8.53 7.79 1dnvA1 ASN 192 HA -0.04 -0.07 0.35 -0.75 4.76 4.25 1dnvA1 ASN 192 HB2 0.00 -0.02 0.12 -0.04 2.88 2.94 1dnvA1 ASN 192 HB3 0.03 -0.17 0.18 -0.04 2.79 2.79 1dnvA1 ASN 192 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1dnvA1 ASN 192 HD22 0.00 0.02 0.01 -0.04 7.74 7.72 1dnvA1 ASP 193 H -0.02 0.00 0.22 -0.55 8.40 8.06 1dnvA1 ASP 193 HA 0.02 0.22 0.35 -0.75 4.63 4.46 1dnvA1 ASP 193 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 1dnvA1 ASP 193 HB3 -0.01 0.01 0.15 -0.04 2.70 2.82 1dnvA1 THR 194 H 0.01 -0.01 0.04 -0.55 8.28 7.76 1dnvA1 THR 194 HA -0.00 0.04 0.24 -0.75 4.39 3.91 1dnvA1 THR 194 HB -0.02 0.05 0.07 -0.04 4.32 4.38 1dnvA1 THR 194 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22 1dnvA1 ALA 195 H 0.07 0.17 -1.13 -0.55 8.40 6.96 1dnvA1 ALA 195 HA 0.02 -0.03 0.40 -0.75 4.34 3.98 1dnvA1 ALA 195 HB3 0.11 -0.00 -0.15 -0.04 1.41 1.32 1dnvA1 PHE 196 H 0.15 0.36 0.07 -0.55 8.34 8.37 1dnvA1 PHE 196 HA 0.12 -0.07 0.30 -0.75 4.62 4.21 1dnvA1 PHE 196 HB2 0.04 0.38 -0.26 -0.04 3.15 3.28 1dnvA1 PHE 196 HB3 0.05 -0.03 0.17 -0.04 3.06 3.21 1dnvA1 PHE 196 HD2 0.05 -0.10 -0.16 -0.04 7.28 7.03 1dnvA1 PHE 196 HE2 0.04 -0.00 -0.27 -0.04 7.38 7.11 1dnvA1 PHE 196 HZ 0.03 -0.08 -0.04 -0.04 7.32 7.20 1dnvA1 GLY 197 H 0.17 -0.04 0.06 -0.55 8.43 8.07 1dnvA1 GLY 197 HA2 0.12 -0.07 -0.14 -0.51 4.01 3.41 1dnvA1 GLY 197 HA3 0.10 0.44 0.60 -0.51 4.01 4.64 1dnvA1 ASN 198 H 0.20 0.03 0.08 -0.55 8.53 8.30 1dnvA1 ASN 198 HA 0.16 -0.06 0.45 -0.75 4.76 4.55 1dnvA1 ASN 198 HB2 0.07 -0.14 0.10 -0.04 2.88 2.86 1dnvA1 ASN 198 HB3 0.06 0.32 0.69 -0.04 2.79 3.82 1dnvA1 ASN 198 HD21 0.04 -0.03 0.03 -0.04 7.03 7.03 1dnvA1 ASN 198 HD22 0.05 -0.03 0.06 -0.04 7.74 7.77 1dnvA1 ALA 199 H 0.20 0.02 -0.05 -0.55 8.40 8.02 1dnvA1 ALA 199 HA -0.07 -0.03 0.16 -0.75 4.34 3.64 1dnvA1 ALA 199 HB3 -0.00 0.12 -0.02 -0.04 1.41 1.47 1dnvA1 GLY 200 H -0.27 0.01 -0.24 -0.55 8.43 7.39 1dnvA1 GLY 200 HA2 -0.18 0.16 1.01 -0.51 4.01 4.49 1dnvA1 GLY 200 HA3 -0.09 0.26 0.18 -0.51 4.01 3.85 1dnvA1 ASN 201 H -0.14 0.21 0.14 -0.55 8.53 8.20 1dnvA1 ASN 201 HA -0.09 0.02 0.32 -0.75 4.76 4.26 1dnvA1 ASN 201 HB2 0.02 -0.12 -0.05 -0.04 2.88 2.69 1dnvA1 ASN 201 HB3 0.01 0.07 -0.07 -0.04 2.79 2.76 1dnvA1 ASN 201 HD21 -0.02 0.03 -0.09 -0.04 7.03 6.90 1dnvA1 ASN 201 HD22 0.01 -0.08 -0.16 -0.04 7.74 7.47 1dnvA1 TYR 202 H -0.20 0.09 0.01 -0.55 8.29 7.64 1dnvA1 TYR 202 HA -0.13 0.23 0.99 -0.75 4.56 4.89 1dnvA1 TYR 202 HB2 -0.43 0.01 0.03 -0.04 3.06 2.64 1dnvA1 TYR 202 HB3 -0.27 0.00 -0.09 -0.04 2.98 2.58 1dnvA1 TYR 202 HD2 -0.10 0.12 -0.03 -0.04 7.15 7.10 1dnvA1 TYR 202 HE2 -0.04 -0.04 -0.07 -0.04 6.85 6.65 1dnvA1 PRO 203 HA 0.12 0.08 -0.44 -0.51 4.44 3.68 1dnvA1 PRO 203 HB2 0.05 -0.02 -0.06 -0.04 2.28 2.21 1dnvA1 PRO 203 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 1dnvA1 PRO 203 HG2 -0.07 0.10 -0.23 -0.04 2.03 1.79 1dnvA1 PRO 203 HG3 -0.13 -0.00 -0.03 -0.04 2.03 1.83 1dnvA1 PRO 203 HD2 -0.16 0.05 0.09 -0.04 3.68 3.61 1dnvA1 PRO 203 HD3 -0.07 0.09 0.21 -0.04 3.65 3.84 1dnvA1 HIS 204 H -0.12 -0.01 -0.99 -0.55 8.41 6.75 1dnvA1 HIS 204 HA 0.05 -0.02 0.17 -0.75 4.63 4.08 1dnvA1 HIS 204 HB2 0.14 0.35 0.15 -0.04 3.26 3.86 1dnvA1 HIS 204 HB3 0.11 -0.04 0.08 -0.04 3.20 3.30 1dnvA1 HIS 204 HD2 0.13 0.41 0.23 -0.04 6.97 7.69 1dnvA1 HIS 204 HE1 0.16 -0.09 0.02 -0.04 7.75 7.79 1dnvA1 HIS 205 H 0.31 0.35 0.28 -0.55 8.41 8.80 1dnvA1 HIS 205 HA 0.01 -0.07 0.46 -0.75 4.63 4.28 1dnvA1 HIS 205 HB2 0.06 -0.06 0.21 -0.04 3.26 3.43 1dnvA1 HIS 205 HB3 0.22 0.22 0.24 -0.04 3.20 3.83 1dnvA1 HIS 205 HD2 -0.33 0.04 -0.25 -0.04 6.97 6.39 1dnvA1 HIS 205 HE1 0.04 -0.00 0.04 -0.04 7.75 7.78 1dnvA1 GLN 206 H 0.29 0.66 0.14 -0.55 8.47 9.01 1dnvA1 GLN 206 HA 0.05 -0.01 0.47 -0.75 4.36 4.11 1dnvA1 GLN 206 HB2 0.11 0.04 0.02 -0.04 2.15 2.28 1dnvA1 GLN 206 HB3 0.10 -0.11 0.14 -0.04 2.02 2.11 1dnvA1 GLN 206 HG2 0.48 0.24 0.23 -0.04 2.40 3.31 1dnvA1 GLN 206 HG3 0.25 -0.02 0.13 -0.04 2.39 2.72 1dnvA1 GLN 206 HE21 0.12 -0.04 0.05 -0.04 6.97 7.06 1dnvA1 GLN 206 HE22 0.11 -0.03 0.07 -0.04 7.69 7.81 1dnvA1 VAL 207 H -0.01 0.73 -0.84 -0.55 8.24 7.57 1dnvA1 VAL 207 HA -0.08 0.04 0.64 -0.75 4.13 3.98 1dnvA1 VAL 207 HB -0.06 -0.04 0.18 -0.04 2.12 2.16 1dnvA1 VAL 207 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 1dnvA1 VAL 207 HG23 -0.04 -0.02 -0.31 -0.04 0.95 0.54 1dnvA1 SER 208 H -0.15 0.25 0.04 -0.55 8.46 8.05 1dnvA1 SER 208 HA -0.21 0.05 0.40 -0.75 4.49 3.98 1dnvA1 SER 208 HB2 -0.15 -0.03 0.05 -0.04 3.95 3.77 1dnvA1 SER 208 HB3 -0.17 -0.03 0.11 -0.04 3.93 3.80 1dnvA1 SER 209 H -0.19 0.19 0.02 -0.55 8.46 7.93 1dnvA1 SER 209 HA -0.27 0.28 1.64 -0.75 4.49 5.38 1dnvA1 SER 209 HB2 0.28 -0.15 -0.07 -0.04 3.95 3.96 1dnvA1 SER 209 HB3 0.31 0.14 -0.07 -0.04 3.93 4.27 1dnvA1 PHE 210 H 0.18 0.06 0.19 -0.55 8.34 8.22 1dnvA1 PHE 210 HA -0.24 0.40 0.72 -0.75 4.62 4.75 1dnvA1 PHE 210 HB2 -0.29 -0.08 0.05 -0.04 3.15 2.79 1dnvA1 PHE 210 HB3 -0.36 0.08 0.05 -0.04 3.06 2.78 1dnvA1 PHE 210 HD2 -0.52 0.02 -0.00 -0.04 7.28 6.74 1dnvA1 PHE 210 HE2 -1.10 0.00 -0.04 -0.04 7.38 6.20 1dnvA1 PHE 210 HZ -0.24 -0.02 -0.05 -0.04 7.32 6.97 1dnvA1 THR 211 H -0.05 0.77 0.54 -0.55 8.28 8.99 1dnvA1 THR 211 HA -0.08 0.01 0.49 -0.75 4.39 4.06 1dnvA1 THR 211 HB -0.34 0.09 0.00 -0.04 4.32 4.03 1dnvA1 THR 211 HG23 0.22 0.03 -0.06 -0.04 1.22 1.37 1dnvA1 PHE 212 H 0.51 0.08 0.16 -0.55 8.34 8.54 1dnvA1 PHE 212 HA 0.13 0.04 0.93 -0.75 4.62 4.97 1dnvA1 PHE 212 HB2 0.13 -0.04 0.03 -0.04 3.15 3.23 1dnvA1 PHE 212 HB3 0.15 0.15 0.08 -0.04 3.06 3.40 1dnvA1 PHE 212 HD2 0.11 0.03 -0.01 -0.04 7.28 7.36 1dnvA1 PHE 212 HE2 0.19 -0.00 -0.08 -0.04 7.38 7.44 1dnvA1 PHE 212 HZ 0.15 -0.02 -0.07 -0.04 7.32 7.33 1dnvA1 LEU 213 H 0.26 0.52 0.20 -0.55 8.37 8.81 1dnvA1 LEU 213 HA -0.13 0.13 0.78 -0.75 4.35 4.38 1dnvA1 LEU 213 HB2 0.09 -0.04 0.17 -0.04 1.64 1.81 1dnvA1 LEU 213 HB3 0.04 0.14 0.12 -0.04 1.64 1.89 1dnvA1 LEU 213 HG -0.46 -0.13 -0.08 -0.04 1.64 0.93 1dnvA1 LEU 213 HD13 -0.10 -0.02 -0.26 -0.04 0.93 0.51 1dnvA1 LEU 213 HD23 -0.82 0.11 0.08 -0.04 0.89 0.22 1dnvA1 GLN 214 H 0.12 0.19 -0.16 -0.55 8.47 8.07 1dnvA1 GLN 214 HA -0.03 -0.04 0.62 -0.75 4.36 4.15 1dnvA1 GLN 214 HB2 0.18 0.10 0.29 -0.04 2.15 2.68 1dnvA1 GLN 214 HB3 0.32 -0.09 0.17 -0.04 2.02 2.38 1dnvA1 GLN 214 HG2 0.18 0.04 -0.07 -0.04 2.40 2.51 1dnvA1 GLN 214 HG3 0.14 0.01 0.08 -0.04 2.39 2.58 1dnvA1 GLN 214 HE21 0.24 -0.05 0.04 -0.04 6.97 7.16 1dnvA1 GLN 214 HE22 0.25 0.10 0.05 -0.04 7.69 8.05 1dnvA1 ASN 215 HA 0.02 -0.23 0.26 -0.75 4.76 4.05 1dnvA1 ASN 215 HB2 0.17 0.06 0.42 -0.04 2.88 3.50 1dnvA1 ASN 215 HB3 0.14 0.12 0.05 -0.04 2.79 3.06 1dnvA1 ASN 215 HD21 -0.56 -0.20 -0.23 -0.04 7.03 6.00 1dnvA1 ASN 215 HD22 0.19 0.10 0.12 -0.04 7.74 8.11 1dnvA1 TYR 216 H 0.11 0.08 0.20 -0.55 8.29 8.14 1dnvA1 TYR 216 HA 0.03 0.21 0.73 -0.75 4.56 4.78 1dnvA1 TYR 216 HB2 -0.07 -0.05 0.02 -0.04 3.06 2.92 1dnvA1 TYR 216 HB3 -0.03 0.05 -0.07 -0.04 2.98 2.90 1dnvA1 TYR 216 HD2 -0.03 0.17 -0.48 -0.04 7.15 6.77 1dnvA1 TYR 216 HE2 0.08 0.11 0.22 -0.04 6.85 7.22 1dnvA1 TYR 217 H 0.20 0.23 -0.01 -0.55 8.29 8.16 1dnvA1 TYR 217 HA 0.03 0.34 1.06 -0.75 4.56 5.24 1dnvA1 TYR 217 HB2 0.03 -0.02 -0.23 -0.04 3.06 2.80 1dnvA1 TYR 217 HB3 -0.00 0.07 -0.11 -0.04 2.98 2.90 1dnvA1 TYR 217 HD2 0.01 -0.06 -0.35 -0.04 7.15 6.70 1dnvA1 TYR 217 HE2 0.04 -0.04 -0.27 -0.04 6.85 6.54 1dnvA1 CYS 218 H -0.62 0.61 0.25 -0.55 8.50 8.20 1dnvA1 CYS 218 HA -0.48 0.04 0.84 -0.75 4.58 4.23 1dnvA1 CYS 218 HB2 -0.17 0.06 -0.21 -0.04 2.97 2.61 1dnvA1 CYS 218 HB3 -0.16 -0.13 -0.08 -0.04 2.97 2.56 1dnvA1 MET 219 H -0.19 0.80 0.34 -0.55 8.47 8.86 1dnvA1 MET 219 HA 0.04 0.07 1.20 -0.75 4.52 5.08 1dnvA1 MET 219 HB2 0.47 0.14 0.05 -0.04 2.15 2.76 1dnvA1 MET 219 HB3 0.29 0.07 0.12 -0.04 2.03 2.47 1dnvA1 MET 219 HG2 -0.21 0.28 0.30 -0.04 2.63 2.97 1dnvA1 MET 219 HG3 -0.47 -0.09 0.11 -0.04 2.56 2.08 1dnvA1 MET 219 HE3 0.06 -0.01 -0.06 -0.04 2.10 2.05 1dnvA1 TYR 220 H 0.30 0.12 0.18 -0.55 8.29 8.34 1dnvA1 TYR 220 HA 0.17 0.39 0.76 -0.75 4.56 5.13 1dnvA1 TYR 220 HB2 0.08 0.00 -0.01 -0.04 3.06 3.10 1dnvA1 TYR 220 HB3 0.08 0.01 -0.04 -0.04 2.98 2.99 1dnvA1 TYR 220 HD2 0.07 0.13 -0.22 -0.04 7.15 7.09 1dnvA1 TYR 220 HE2 0.03 -0.05 -0.18 -0.04 6.85 6.61 1dnvA1 GLN 221 H -0.17 0.18 0.23 -0.55 8.47 8.16 1dnvA1 GLN 221 HA -0.15 -0.02 0.31 -0.75 4.36 3.75 1dnvA1 GLN 221 HB2 -0.35 0.18 0.40 -0.04 2.15 2.34 1dnvA1 GLN 221 HB3 -0.65 -0.01 -0.10 -0.04 2.02 1.22 1dnvA1 GLN 221 HG2 -0.67 -0.08 -0.02 -0.04 2.40 1.59 1dnvA1 GLN 221 HG3 -0.44 0.18 -0.22 -0.04 2.39 1.87 1dnvA1 GLN 221 HE21 -0.17 0.13 -0.14 -0.04 6.97 6.75 1dnvA1 GLN 221 HE22 -0.23 0.42 -0.16 -0.04 7.69 7.68 1dnvA1 GLN 222 H -0.19 0.12 0.10 -0.55 8.47 7.95 1dnvA1 GLN 222 HA -0.19 0.07 1.08 -0.75 4.36 4.57 1dnvA1 GLN 222 HB2 -0.16 0.42 0.29 -0.04 2.15 2.66 1dnvA1 GLN 222 HB3 -0.19 -0.07 0.08 -0.04 2.02 1.80 1dnvA1 GLN 222 HG2 -0.10 -0.37 0.09 -0.04 2.40 1.98 1dnvA1 GLN 222 HG3 -0.09 0.07 0.07 -0.04 2.39 2.40 1dnvA1 GLN 222 HE21 -0.05 0.46 0.07 -0.04 6.97 7.41 1dnvA1 GLN 222 HE22 -0.06 -0.02 0.05 -0.04 7.69 7.61 1dnvA1 THR 223 H -0.11 0.32 0.19 -0.55 8.28 8.14 1dnvA1 THR 223 HA -0.11 0.05 0.58 -0.75 4.39 4.15 1dnvA1 THR 223 HB -0.07 0.02 0.18 -0.04 4.32 4.41 1dnvA1 THR 223 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 1dnvA1 ASN 224 H -0.09 0.23 0.03 -0.55 8.53 8.16 1dnvA1 ASN 224 HA -0.06 0.03 0.27 -0.75 4.76 4.24 1dnvA1 ASN 224 HB2 -0.04 -0.01 0.09 -0.04 2.88 2.88 1dnvA1 ASN 224 HB3 -0.04 0.12 0.13 -0.04 2.79 2.96 1dnvA1 ASN 224 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1dnvA1 ASN 224 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 1dnvA1 GLN 225 H -0.06 0.23 -0.17 -0.55 8.47 7.92 1dnvA1 GLN 225 HA -0.03 0.37 1.68 -0.75 4.36 5.62 1dnvA1 GLN 225 HB2 -0.04 0.00 0.19 -0.04 2.15 2.26 1dnvA1 GLN 225 HB3 -0.03 0.01 0.26 -0.04 2.02 2.22 1dnvA1 GLN 225 HG2 -0.02 0.01 0.02 -0.04 2.40 2.37 1dnvA1 GLN 225 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 1dnvA1 GLN 225 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.83 1dnvA1 GLN 225 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.60 1dnvA1 GLY 226 H -0.05 0.37 -0.51 -0.55 8.43 7.69 1dnvA1 GLY 226 HA2 -0.04 -0.10 0.33 -0.51 4.01 3.69 1dnvA1 GLY 226 HA3 -0.05 0.21 0.58 -0.51 4.01 4.24 1dnvA1 THR 227 H -0.06 0.17 0.10 -0.55 8.28 7.94 1dnvA1 THR 227 HA -0.13 0.06 0.40 -0.75 4.39 3.97 1dnvA1 THR 227 HB -0.08 -0.12 -0.29 -0.04 4.32 3.79 1dnvA1 THR 227 HG23 -0.10 -0.01 -0.21 -0.04 1.22 0.86 1dnvA1 GLY 228 H -0.17 0.00 0.19 -0.55 8.43 7.91 1dnvA1 GLY 228 HA2 -0.08 0.08 0.56 -0.51 4.01 4.06 1dnvA1 GLY 228 HA3 -0.09 0.06 0.23 -0.51 4.01 3.70 1dnvA1 GLY 229 H -0.25 -0.03 0.16 -0.55 8.43 7.77 1dnvA1 GLY 229 HA2 -0.24 -0.00 0.28 -0.51 4.01 3.54 1dnvA1 GLY 229 HA3 -0.11 0.28 0.94 -0.51 4.01 4.61 1dnvA1 TRP 230 H 0.04 0.10 0.13 -0.55 7.97 7.68 1dnvA1 TRP 230 HA -0.17 0.17 0.75 -0.75 4.62 4.62 1dnvA1 TRP 230 HB2 -0.06 -0.07 0.20 -0.04 3.23 3.26 1dnvA1 TRP 230 HB3 -0.09 0.12 0.04 -0.04 3.23 3.27 1dnvA1 TRP 230 HD1 -0.03 -0.03 0.03 -0.04 7.22 7.15 1dnvA1 TRP 230 HE1 -0.02 -0.00 -0.04 -0.04 10.20 10.09 1dnvA1 TRP 230 HE3 -0.15 0.06 0.06 -0.04 7.59 7.51 1dnvA1 TRP 230 HZ2 -0.02 -0.02 -0.22 -0.04 7.44 7.14 1dnvA1 TRP 230 HZ3 -0.04 0.12 -0.18 -0.04 7.13 6.99 1dnvA1 TRP 230 HH2 0.01 0.25 -0.20 -0.04 7.19 7.21 1dnvA1 PRO 231 HA -0.14 0.05 0.29 -0.51 4.44 4.13 1dnvA1 PRO 231 HB2 -1.22 -0.03 0.00 -0.04 2.28 0.99 1dnvA1 PRO 231 HB3 -0.76 0.04 0.07 -0.04 2.02 1.33 1dnvA1 PRO 231 HG2 -1.19 -0.02 -0.08 -0.04 2.03 0.69 1dnvA1 PRO 231 HG3 -1.63 0.12 0.05 -0.04 2.03 0.53 1dnvA1 PRO 231 HD2 0.12 0.08 0.25 -0.04 3.68 4.08 1dnvA1 PRO 231 HD3 -0.35 0.20 0.22 -0.04 3.65 3.68 1dnvA1 CYS 232 H 0.20 0.14 0.05 -0.55 8.50 8.33 1dnvA1 CYS 232 HA 0.16 0.27 1.03 -0.75 4.58 5.28 1dnvA1 CYS 232 HB2 0.13 0.06 -0.03 -0.04 2.97 3.10 1dnvA1 CYS 232 HB3 0.24 0.02 0.13 -0.04 2.97 3.32 1dnvA1 LEU 233 H 0.27 0.30 0.02 -0.55 8.37 8.41 1dnvA1 LEU 233 HA 0.53 0.09 0.18 -0.75 4.35 4.40 1dnvA1 LEU 233 HB2 0.22 0.06 0.08 -0.04 1.64 1.95 1dnvA1 LEU 233 HB3 0.15 0.01 -0.02 -0.04 1.64 1.73 1dnvA1 LEU 233 HG 0.42 0.05 -0.10 -0.04 1.64 1.97 1dnvA1 LEU 233 HD13 0.15 0.01 -0.14 -0.04 0.93 0.91 1dnvA1 LEU 233 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 1dnvA1 ALA 234 H 0.13 0.09 -0.16 -0.55 8.40 7.91 1dnvA1 ALA 234 HA 0.03 0.05 0.19 -0.75 4.34 3.86 1dnvA1 ALA 234 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1dnvA1 GLU 235 H 0.13 0.34 -0.64 -0.55 8.60 7.89 1dnvA1 GLU 235 HA -0.09 0.15 0.93 -0.75 4.29 4.52 1dnvA1 GLU 235 HB2 -0.17 -0.04 0.21 -0.04 2.09 2.05 1dnvA1 GLU 235 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.88 1dnvA1 GLU 235 HG2 0.13 0.08 0.04 -0.04 2.34 2.55 1dnvA1 GLU 235 HG3 -0.35 0.04 0.00 -0.04 2.34 1.99 1dnvA1 HIS 236 H 0.03 0.33 -0.19 -0.55 8.41 8.02 1dnvA1 HIS 236 HA -0.06 0.07 0.64 -0.75 4.63 4.52 1dnvA1 HIS 236 HB2 -0.10 0.07 0.04 -0.04 3.26 3.23 1dnvA1 HIS 236 HB3 -0.19 -0.16 0.18 -0.04 3.20 2.99 1dnvA1 HIS 236 HD2 -0.15 -0.08 0.04 -0.04 6.97 6.74 1dnvA1 HIS 236 HE1 0.31 -0.10 -0.06 -0.04 7.75 7.85 1dnvA1 LEU 237 H -0.04 0.44 0.06 -0.55 8.37 8.28 1dnvA1 LEU 237 HA -0.05 0.01 0.67 -0.75 4.35 4.23 1dnvA1 LEU 237 HB2 -0.06 0.16 -0.08 -0.04 1.64 1.62 1dnvA1 LEU 237 HB3 -0.05 0.03 -0.19 -0.04 1.64 1.38 1dnvA1 LEU 237 HG -0.02 -0.01 -0.05 -0.04 1.64 1.51 1dnvA1 LEU 237 HD13 -0.05 -0.00 -0.32 -0.04 0.93 0.52 1dnvA1 LEU 237 HD23 0.03 -0.02 -0.41 -0.04 0.89 0.46 1dnvA1 GLN 238 H -0.08 0.39 0.30 -0.55 8.47 8.53 1dnvA1 GLN 238 HA -0.21 0.22 1.00 -0.75 4.36 4.62 1dnvA1 GLN 238 HB2 -0.64 -0.03 -0.09 -0.04 2.15 1.36 1dnvA1 GLN 238 HB3 -0.38 0.01 0.10 -0.04 2.02 1.71 1dnvA1 GLN 238 HG2 -0.04 0.02 -0.03 -0.04 2.40 2.31 1dnvA1 GLN 238 HG3 -0.09 -0.00 -0.12 -0.04 2.39 2.14 1dnvA1 GLN 238 HE21 0.01 -0.05 -0.11 -0.04 6.97 6.78 1dnvA1 GLN 238 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1dnvA1 GLN 239 H -0.45 0.24 0.24 -0.55 8.47 7.95 1dnvA1 GLN 239 HA -0.22 0.28 1.14 -0.75 4.36 4.80 1dnvA1 GLN 239 HB2 -0.16 -0.05 0.05 -0.04 2.15 1.94 1dnvA1 GLN 239 HB3 -0.11 0.08 0.03 -0.04 2.02 1.98 1dnvA1 GLN 239 HG2 -0.12 0.06 -0.36 -0.04 2.40 1.94 1dnvA1 GLN 239 HG3 -0.16 -0.02 -0.02 -0.04 2.39 2.15 1dnvA1 GLN 239 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.85 1dnvA1 GLN 239 HE22 -0.07 0.16 0.08 -0.04 7.69 7.82 1dnvA1 PHE 240 H 0.05 0.71 0.25 -0.55 8.34 8.80 1dnvA1 PHE 240 HA -0.04 0.22 0.95 -0.75 4.62 5.00 1dnvA1 PHE 240 HB2 -0.11 -0.11 -0.02 -0.04 3.15 2.88 1dnvA1 PHE 240 HB3 -0.05 -0.03 0.04 -0.04 3.06 2.99 1dnvA1 PHE 240 HD2 -0.07 -0.01 -0.14 -0.04 7.28 7.02 1dnvA1 PHE 240 HE2 -0.05 -0.00 -0.09 -0.04 7.38 7.20 1dnvA1 PHE 240 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 1dnvA1 ASP 241 H 0.11 0.20 0.09 -0.55 8.40 8.25 1dnvA1 ASP 241 HA 0.02 0.25 0.65 -0.75 4.63 4.80 1dnvA1 ASP 241 HB2 0.03 0.05 0.14 -0.04 2.71 2.90 1dnvA1 ASP 241 HB3 0.05 -0.08 0.23 -0.04 2.70 2.85 1dnvA1 SER 242 H -0.02 0.39 -0.41 -0.55 8.46 7.86 1dnvA1 SER 242 HA -0.32 0.05 0.32 -0.75 4.49 3.78 1dnvA1 SER 242 HB2 -0.05 0.08 -0.10 -0.04 3.95 3.84 1dnvA1 SER 242 HB3 -0.22 -0.10 -0.07 -0.04 3.93 3.50 1dnvA1 LYS 243 H 0.09 0.16 0.11 -0.55 8.42 8.22 1dnvA1 LYS 243 HA 0.15 0.01 0.35 -0.75 4.32 4.08 1dnvA1 LYS 243 HB2 0.06 0.01 0.07 -0.04 1.87 1.97 1dnvA1 LYS 243 HB3 0.08 -0.02 0.16 -0.04 1.79 1.97 1dnvA1 LYS 243 HG2 0.05 0.44 0.28 -0.04 1.46 2.19 1dnvA1 LYS 243 HG3 0.05 -0.04 -0.08 -0.04 1.46 1.35 1dnvA1 LYS 243 HD2 0.04 -0.04 0.05 -0.04 1.69 1.70 1dnvA1 LYS 243 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 1dnvA1 LYS 243 HE2 0.04 0.04 0.06 -0.04 2.99 3.09 1dnvA1 LYS 243 HE3 0.04 0.06 0.03 -0.04 2.99 3.08 1dnvA1 THR 244 H 0.06 0.52 -0.37 -0.55 8.28 7.95 1dnvA1 THR 244 HA 0.04 0.09 0.54 -0.75 4.39 4.30 1dnvA1 THR 244 HB 0.04 0.03 -0.04 -0.04 4.32 4.32 1dnvA1 THR 244 HG23 0.04 0.01 0.05 -0.04 1.22 1.29 1dnvA1 VAL 245 H 0.05 -0.09 -0.28 -0.55 8.24 7.37 1dnvA1 VAL 245 HA -0.05 0.09 0.30 -0.75 4.13 3.71 1dnvA1 VAL 245 HB -0.13 -0.17 -0.00 -0.04 2.12 1.77 1dnvA1 VAL 245 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 1dnvA1 VAL 245 HG23 -0.45 0.02 -0.01 -0.04 0.95 0.47 1dnvA1 ASN 246 H 0.18 0.32 -0.58 -0.55 8.53 7.90 1dnvA1 ASN 246 HA 0.39 -0.03 0.26 -0.75 4.76 4.62 1dnvA1 ASN 246 HB2 0.15 -0.18 -0.09 -0.04 2.88 2.73 1dnvA1 ASN 246 HB3 0.07 0.31 -0.04 -0.04 2.79 3.09 1dnvA1 ASN 246 HD21 -0.24 0.08 -0.05 -0.04 7.03 6.78 1dnvA1 ASN 246 HD22 -0.43 -0.13 -0.14 -0.04 7.74 7.00 1dnvA1 ASN 247 H -0.33 0.37 0.19 -0.55 8.53 8.21 1dnvA1 ASN 247 HA -0.20 -0.03 0.19 -0.75 4.76 3.96 1dnvA1 ASN 247 HB2 -0.12 -0.06 -0.16 -0.04 2.88 2.49 1dnvA1 ASN 247 HB3 -0.09 0.01 0.10 -0.04 2.79 2.77 1dnvA1 ASN 247 HD21 -0.10 -0.05 0.04 -0.04 7.03 6.89 1dnvA1 ASN 247 HD22 -0.08 -0.01 0.07 -0.04 7.74 7.68 1dnvA1 GLN 248 H -0.03 0.31 -0.75 -0.55 8.47 7.45 1dnvA1 GLN 248 HA -0.06 0.07 0.93 -0.75 4.36 4.55 1dnvA1 GLN 248 HB2 -0.04 0.23 -0.03 -0.04 2.15 2.26 1dnvA1 GLN 248 HB3 -0.08 -0.04 -0.08 -0.04 2.02 1.78 1dnvA1 GLN 248 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.30 1dnvA1 GLN 248 HG3 -0.06 -0.08 -0.00 -0.04 2.39 2.21 1dnvA1 GLN 248 HE21 -0.04 -0.04 0.08 -0.04 6.97 6.92 1dnvA1 GLN 248 HE22 -0.04 0.02 0.09 -0.04 7.69 7.71 1dnvA1 CYS 249 H -0.06 0.08 0.09 -0.55 8.50 8.06 1dnvA1 CYS 249 HA -0.06 -0.04 0.80 -0.75 4.58 4.52 1dnvA1 CYS 249 HB2 -0.06 0.09 -0.19 -0.04 2.97 2.77 1dnvA1 CYS 249 HB3 -0.06 -0.14 0.07 -0.04 2.97 2.80 1dnvA1 LEU 250 H -0.08 0.00 -0.00 -0.55 8.37 7.75 1dnvA1 LEU 250 HA -0.16 -0.00 0.59 -0.75 4.35 4.03 1dnvA1 LEU 250 HB2 -0.13 -0.06 0.15 -0.04 1.64 1.56 1dnvA1 LEU 250 HB3 -0.39 -0.09 0.09 -0.04 1.64 1.22 1dnvA1 LEU 250 HG -0.16 -0.14 0.03 -0.04 1.64 1.33 1dnvA1 LEU 250 HD13 -0.09 -0.06 -0.03 -0.04 0.93 0.71 1dnvA1 LEU 250 HD23 -0.03 -0.07 0.03 -0.04 0.89 0.79 1dnvA1 ILE 251 HA -0.08 -0.11 -0.02 -0.75 4.18 3.21 1dnvA1 ILE 251 HB -0.08 0.10 0.33 -0.04 1.89 2.19 1dnvA1 ILE 251 HG12 -0.14 -0.05 -0.08 -0.04 1.49 1.18 1dnvA1 ILE 251 HG13 -0.09 -0.06 -0.27 -0.04 1.21 0.75 1dnvA1 ILE 251 HG23 -0.16 -0.12 -0.21 -0.04 0.93 0.41 1dnvA1 ILE 251 HD13 -0.17 -0.01 -0.16 -0.04 0.88 0.50 1dnvA1 ASP 252 HA -0.06 0.46 0.54 -0.75 4.63 4.81 1dnvA1 ASP 252 HB2 -0.04 0.32 0.22 -0.04 2.71 3.16 1dnvA1 ASP 252 HB3 -0.02 -0.08 0.13 -0.04 2.70 2.69 1dnvA1 VAL 253 H -0.15 0.09 0.24 -0.55 8.24 7.87 1dnvA1 VAL 253 HA 0.03 0.15 1.04 -0.75 4.13 4.60 1dnvA1 VAL 253 HB 0.08 -0.00 0.16 -0.04 2.12 2.31 1dnvA1 VAL 253 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 1dnvA1 VAL 253 HG23 -0.21 -0.01 -0.05 -0.04 0.95 0.64 1dnvA1 THR 254 H 0.17 0.17 0.21 -0.55 8.28 8.28 1dnvA1 THR 254 HA 0.55 0.24 1.00 -0.75 4.39 5.42 1dnvA1 THR 254 HB 0.19 -0.00 -0.14 -0.04 4.32 4.32 1dnvA1 THR 254 HG23 0.11 -0.01 -0.09 -0.04 1.22 1.19 1dnvA1 TYR 255 H 0.44 0.67 0.34 -0.55 8.29 9.19 1dnvA1 TYR 255 HA 0.02 0.12 0.97 -0.75 4.56 4.91 1dnvA1 TYR 255 HB2 -0.15 -0.02 -0.11 -0.04 3.06 2.74 1dnvA1 TYR 255 HB3 -0.49 0.08 0.12 -0.04 2.98 2.65 1dnvA1 TYR 255 HD2 -0.57 0.02 -0.02 -0.04 7.15 6.54 1dnvA1 TYR 255 HE2 -0.33 0.03 0.02 -0.04 6.85 6.53 1dnvA1 LYS 256 H -0.54 0.23 0.03 -0.55 8.42 7.59 1dnvA1 LYS 256 HA -0.26 0.19 0.94 -0.75 4.32 4.43 1dnvA1 LYS 256 HB2 -0.17 -0.12 0.07 -0.04 1.87 1.61 1dnvA1 LYS 256 HB3 -0.27 0.01 0.22 -0.04 1.79 1.70 1dnvA1 LYS 256 HG2 -0.15 0.19 0.12 -0.04 1.46 1.58 1dnvA1 LYS 256 HG3 -0.11 -0.07 0.14 -0.04 1.46 1.39 1dnvA1 LYS 256 HD2 -0.07 -0.08 -0.02 -0.04 1.69 1.49 1dnvA1 LYS 256 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 1dnvA1 LYS 256 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 1dnvA1 LYS 256 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.80 1dnvA1 PRO 257 HA -1.10 -0.06 0.41 -0.51 4.44 3.19 1dnvA1 PRO 257 HB2 -0.07 -0.04 -0.29 -0.04 2.28 1.84 1dnvA1 PRO 257 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.91 1dnvA1 PRO 257 HG2 -0.18 0.23 -0.07 -0.04 2.03 1.98 1dnvA1 PRO 257 HG3 -0.11 0.00 -0.15 -0.04 2.03 1.73 1dnvA1 PRO 257 HD2 -0.25 0.16 -0.14 -0.04 3.68 3.40 1dnvA1 PRO 257 HD3 -0.27 0.08 -0.21 -0.04 3.65 3.21 1dnvA1 LYS 258 H -1.24 0.13 0.15 -0.55 8.42 6.90 1dnvA1 LYS 258 HA -0.25 0.09 0.50 -0.75 4.32 3.91 1dnvA1 LYS 258 HB2 -0.20 -0.05 0.09 -0.04 1.87 1.67 1dnvA1 LYS 258 HB3 -0.53 0.07 0.15 -0.04 1.79 1.44 1dnvA1 LYS 258 HG2 0.23 0.06 -0.18 -0.04 1.46 1.53 1dnvA1 LYS 258 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1dnvA1 LYS 258 HD2 0.15 0.25 -0.43 -0.04 1.69 1.61 1dnvA1 LYS 258 HD3 0.07 -0.04 -0.07 -0.04 1.68 1.60 1dnvA1 LYS 258 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 1dnvA1 LYS 258 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1dnvA1 MET 259 H 0.25 0.02 -0.34 -0.55 8.47 7.85 1dnvA1 MET 259 HA -0.02 0.11 0.50 -0.75 4.52 4.36 1dnvA1 MET 259 HB2 0.08 0.03 -0.25 -0.04 2.15 1.98 1dnvA1 MET 259 HB3 -0.08 -0.04 -0.05 -0.04 2.03 1.82 1dnvA1 MET 259 HG2 -0.03 0.05 0.12 -0.04 2.63 2.73 1dnvA1 MET 259 HG3 -0.08 0.23 0.06 -0.04 2.56 2.73 1dnvA1 MET 259 HE3 -0.18 0.02 -0.02 -0.04 2.10 1.88 1dnvA1 GLY 260 H -0.04 0.24 -0.07 -0.55 8.43 8.02 1dnvA1 GLY 260 HA2 -0.00 0.33 0.89 -0.51 4.01 4.72 1dnvA1 GLY 260 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 1dnvA1 LEU 261 H -0.09 0.11 -0.19 -0.55 8.37 7.65 1dnvA1 LEU 261 HA -0.04 0.10 0.43 -0.75 4.35 4.09 1dnvA1 LEU 261 HB2 -0.10 -0.05 0.08 -0.04 1.64 1.53 1dnvA1 LEU 261 HB3 -0.14 0.01 0.15 -0.04 1.64 1.62 1dnvA1 LEU 261 HG -0.09 -0.07 0.01 -0.04 1.64 1.45 1dnvA1 LEU 261 HD13 -0.05 0.01 -0.22 -0.04 0.93 0.63 1dnvA1 LEU 261 HD23 -0.04 0.04 -0.14 -0.04 0.89 0.71 1dnvA1 ILE 262 H 0.01 0.53 0.53 -0.55 8.25 8.78 1dnvA1 ILE 262 HA 0.06 0.25 1.06 -0.75 4.18 4.80 1dnvA1 ILE 262 HB 0.21 -0.04 0.19 -0.04 1.89 2.20 1dnvA1 ILE 262 HG12 0.05 -0.11 -0.10 -0.04 1.49 1.28 1dnvA1 ILE 262 HG13 0.08 0.13 -0.24 -0.04 1.21 1.14 1dnvA1 ILE 262 HG23 0.04 0.05 -0.03 -0.04 0.93 0.94 1dnvA1 ILE 262 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.87 1dnvA1 LYS 263 H 0.02 0.28 -0.11 -0.55 8.42 8.06 1dnvA1 LYS 263 HA 0.07 0.14 0.69 -0.75 4.32 4.47 1dnvA1 LYS 263 HB2 -0.02 -0.20 -0.02 -0.04 1.87 1.59 1dnvA1 LYS 263 HB3 -0.02 0.01 -0.12 -0.04 1.79 1.62 1dnvA1 LYS 263 HG2 -0.05 -0.04 -0.35 -0.04 1.46 0.97 1dnvA1 LYS 263 HG3 -0.10 0.09 -0.22 -0.04 1.46 1.18 1dnvA1 LYS 263 HD2 -0.19 -0.04 0.03 -0.04 1.69 1.45 1dnvA1 LYS 263 HD3 -0.23 0.03 0.14 -0.04 1.68 1.57 1dnvA1 LYS 263 HE2 -0.82 -0.08 -0.03 -0.04 2.99 2.02 1dnvA1 LYS 263 HE3 -0.38 0.02 0.08 -0.04 2.99 2.68 1dnvA1 SER 264 H 0.10 0.12 0.09 -0.55 8.46 8.22 1dnvA1 SER 264 HA 0.05 0.09 0.26 -0.75 4.49 4.14 1dnvA1 SER 264 HB2 0.17 -0.05 0.18 -0.04 3.95 4.21 1dnvA1 SER 264 HB3 0.08 0.02 0.06 -0.04 3.93 4.05 1dnvA1 PRO 265 HA -0.08 -0.03 0.47 -0.51 4.44 4.29 1dnvA1 PRO 265 HB2 -0.14 0.19 0.06 -0.04 2.28 2.35 1dnvA1 PRO 265 HB3 -0.12 0.03 0.11 -0.04 2.02 2.00 1dnvA1 PRO 265 HG2 -0.25 -0.03 -0.25 -0.04 2.03 1.46 1dnvA1 PRO 265 HG3 -0.19 0.09 -0.12 -0.04 2.03 1.76 1dnvA1 PRO 265 HD2 -0.13 -0.01 0.11 -0.04 3.68 3.61 1dnvA1 PRO 265 HD3 -0.06 0.21 0.05 -0.04 3.65 3.82 1dnvA1 LEU 266 H -0.10 0.17 0.12 -0.55 8.37 8.02 1dnvA1 LEU 266 HA -0.08 0.15 0.67 -0.75 4.35 4.34 1dnvA1 LEU 266 HB2 -0.08 0.01 0.02 -0.04 1.64 1.55 1dnvA1 LEU 266 HB3 -0.07 -0.08 -0.19 -0.04 1.64 1.26 1dnvA1 LEU 266 HG -0.08 -0.05 -0.19 -0.04 1.64 1.28 1dnvA1 LEU 266 HD13 -0.06 -0.08 -0.25 -0.04 0.93 0.50 1dnvA1 LEU 266 HD23 -0.06 0.04 -0.24 -0.04 0.89 0.59 1dnvA1 ASN 267 H -0.07 0.19 0.11 -0.55 8.53 8.22 1dnvA1 ASN 267 HA -0.08 0.13 0.51 -0.75 4.76 4.56 1dnvA1 ASN 267 HB2 -0.05 0.05 0.15 -0.04 2.88 2.99 1dnvA1 ASN 267 HB3 -0.06 0.01 -0.11 -0.04 2.79 2.58 1dnvA1 ASN 267 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 1dnvA1 ASN 267 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 1dnvA1 TYR 268 H 0.06 0.21 0.18 -0.55 8.29 8.19 1dnvA1 TYR 268 HA -0.05 -0.11 0.39 -0.75 4.56 4.05 1dnvA1 TYR 268 HB2 -0.07 -0.14 -0.17 -0.04 3.06 2.65 1dnvA1 TYR 268 HB3 -0.08 0.12 0.09 -0.04 2.98 3.06 1dnvA1 TYR 268 HD2 0.00 0.02 -0.00 -0.04 7.15 7.13 1dnvA1 TYR 268 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 1dnvA1 LYS 269 H 0.09 0.21 0.02 -0.55 8.42 8.20 1dnvA1 LYS 269 HA -0.28 0.19 0.73 -0.75 4.32 4.20 1dnvA1 LYS 269 HB2 0.11 0.07 0.00 -0.04 1.87 2.01 1dnvA1 LYS 269 HB3 0.32 -0.06 -0.11 -0.04 1.79 1.90 1dnvA1 LYS 269 HG2 0.14 0.03 -0.06 -0.04 1.46 1.52 1dnvA1 LYS 269 HG3 -0.02 -0.08 -0.13 -0.04 1.46 1.19 1dnvA1 LYS 269 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 1dnvA1 LYS 269 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.51 1dnvA1 LYS 269 HE2 -0.01 -0.06 -0.23 -0.04 2.99 2.65 1dnvA1 LYS 269 HE3 0.03 0.13 -0.04 -0.04 2.99 3.07 1dnvA1 ILE 270 H -0.24 0.19 0.09 -0.55 8.25 7.74 1dnvA1 ILE 270 HA -0.13 0.08 0.31 -0.75 4.18 3.68 1dnvA1 ILE 270 HB -0.24 0.06 0.09 -0.04 1.89 1.76 1dnvA1 ILE 270 HG12 -0.03 0.00 -0.00 -0.04 1.49 1.41 1dnvA1 ILE 270 HG13 -0.01 -0.04 -0.05 -0.04 1.21 1.08 1dnvA1 ILE 270 HG23 -0.08 0.01 0.09 -0.04 0.93 0.91 1dnvA1 ILE 270 HD13 0.02 0.02 -0.10 -0.04 0.88 0.77 1dnvA1 ILE 271 H 0.05 0.36 -0.02 -0.55 8.25 8.09 1dnvA1 ILE 271 HA -0.11 0.26 0.99 -0.75 4.18 4.57 1dnvA1 ILE 271 HB -0.81 0.02 0.18 -0.04 1.89 1.24 1dnvA1 ILE 271 HG12 -0.16 -0.18 -0.57 -0.04 1.49 0.55 1dnvA1 ILE 271 HG13 -0.26 0.06 -0.19 -0.04 1.21 0.78 1dnvA1 ILE 271 HG23 -0.28 0.00 0.00 -0.04 0.93 0.61 1dnvA1 ILE 271 HD13 -0.35 0.00 -0.09 -0.04 0.88 0.40 1dnvA1 GLY 272 H 0.07 0.09 -0.12 -0.55 8.43 7.92 1dnvA1 GLY 272 HA2 0.11 0.12 0.62 -0.51 4.01 4.35 1dnvA1 GLY 272 HA3 0.11 -0.07 0.42 -0.51 4.01 3.96 1dnvA1 GLN 273 H 0.05 0.11 0.06 -0.55 8.47 8.15 1dnvA1 GLN 273 HA 0.01 0.21 0.49 -0.75 4.36 4.32 1dnvA1 GLN 273 HB2 0.03 0.07 -0.19 -0.04 2.15 2.01 1dnvA1 GLN 273 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 1dnvA1 GLN 273 HG2 0.01 -0.08 0.20 -0.04 2.40 2.49 1dnvA1 GLN 273 HG3 0.01 0.03 0.11 -0.04 2.39 2.50 1dnvA1 GLN 273 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 1dnvA1 GLN 273 HE22 0.01 -0.05 0.04 -0.04 7.69 7.65 1dnvA1 PRO 274 HA 0.01 0.01 -0.02 -0.51 4.44 3.94 1dnvA1 PRO 274 HB2 0.02 -0.00 -0.21 -0.04 2.28 2.04 1dnvA1 PRO 274 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1dnvA1 PRO 274 HG2 0.02 0.06 0.01 -0.04 2.03 2.07 1dnvA1 PRO 274 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1dnvA1 PRO 274 HD2 0.03 0.12 -0.07 -0.04 3.68 3.72 1dnvA1 PRO 274 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 1dnvA1 THR 275 H 0.02 0.13 0.11 -0.55 8.28 7.99 1dnvA1 THR 275 HA 0.02 -0.04 0.33 -0.75 4.39 3.94 1dnvA1 THR 275 HB 0.02 -0.10 0.12 -0.04 4.32 4.31 1dnvA1 THR 275 HG23 0.01 0.01 0.07 -0.04 1.22 1.28 1dnvA1 VAL 276 H 0.03 1.38 -0.70 -0.55 8.24 8.40 1dnvA1 VAL 276 HA 0.06 0.03 0.61 -0.75 4.13 4.07 1dnvA1 VAL 276 HB 0.07 0.01 0.30 -0.04 2.12 2.45 1dnvA1 VAL 276 HG13 0.12 -0.01 0.04 -0.04 0.97 1.08 1dnvA1 VAL 276 HG23 0.04 0.05 0.15 -0.04 0.95 1.16 1dnvA1 LYS 277 H 0.03 0.56 -0.03 -0.55 8.42 8.43 1dnvA1 LYS 277 HA 0.01 0.05 0.02 -0.75 4.32 3.65 1dnvA1 LYS 277 HB2 0.01 0.18 -0.34 -0.04 1.87 1.68 1dnvA1 LYS 277 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.72 1dnvA1 LYS 277 HG2 0.03 -0.16 -0.44 -0.04 1.46 0.85 1dnvA1 LYS 277 HG3 -0.02 0.58 -0.04 -0.04 1.46 1.94 1dnvA1 LYS 277 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1dnvA1 LYS 277 HD3 0.00 -0.05 -0.22 -0.04 1.68 1.38 1dnvA1 LYS 277 HE2 0.03 0.21 0.13 -0.04 2.99 3.32 1dnvA1 LYS 277 HE3 0.06 -0.06 -0.06 -0.04 2.99 2.88 1dnvA1 GLY 278 H 0.02 -0.07 -0.74 -0.55 8.43 7.09 1dnvA1 GLY 278 HA2 0.00 0.14 0.44 -0.51 4.01 4.08 1dnvA1 GLY 278 HA3 0.01 -0.12 0.25 -0.51 4.01 3.64 1dnvA1 THR 279 H 0.01 0.19 -0.05 -0.55 8.28 7.89 1dnvA1 THR 279 HA 0.00 0.25 0.62 -0.75 4.39 4.51 1dnvA1 THR 279 HB 0.01 0.07 -0.20 -0.04 4.32 4.15 1dnvA1 THR 279 HG23 0.01 -0.06 -0.04 -0.04 1.22 1.09 1dnvA1 ILE 280 H 0.01 0.21 -0.00 -0.55 8.25 7.92 1dnvA1 ILE 280 HA 0.02 0.16 0.72 -0.75 4.18 4.33 1dnvA1 ILE 280 HB 0.02 0.07 0.13 -0.04 1.89 2.06 1dnvA1 ILE 280 HG12 0.00 -0.04 0.11 -0.04 1.49 1.52 1dnvA1 ILE 280 HG13 0.01 0.01 0.26 -0.04 1.21 1.45 1dnvA1 ILE 280 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 1dnvA1 ILE 280 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 1dnvA1 SER 281 H 0.02 0.24 -0.30 -0.55 8.46 7.88 1dnvA1 SER 281 HA 0.02 0.34 1.22 -0.75 4.49 5.32 1dnvA1 SER 281 HB2 0.01 -0.05 -0.04 -0.04 3.95 3.83 1dnvA1 SER 281 HB3 0.02 -0.19 0.17 -0.04 3.93 3.89 1dnvA1 VAL 282 H 0.02 -0.08 0.17 -0.55 8.24 7.80 1dnvA1 VAL 282 HA 0.03 0.33 0.91 -0.75 4.13 4.64 1dnvA1 VAL 282 HB 0.02 0.01 0.03 -0.04 2.12 2.13 1dnvA1 VAL 282 HG13 0.02 0.01 -0.18 -0.04 0.97 0.77 1dnvA1 VAL 282 HG23 0.02 -0.03 -0.03 -0.04 0.95 0.87 1dnvA1 GLY 283 H 0.02 -0.09 0.14 -0.55 8.43 7.96 1dnvA1 GLY 283 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1dnvA1 GLY 283 HA3 0.03 0.05 0.30 -0.51 4.01 3.88 1dnvA1 ASP 284 H 0.02 -0.06 -0.17 -0.55 8.40 7.64 1dnvA1 ASP 284 HA 0.01 0.20 0.80 -0.75 4.63 4.89 1dnvA1 ASP 284 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 1dnvA1 ASP 284 HB3 0.01 0.17 0.10 -0.04 2.70 2.95 1dnvA1 ASN 285 H 0.01 0.24 0.19 -0.55 8.53 8.43 1dnvA1 ASN 285 HA 0.01 0.07 0.72 -0.75 4.76 4.81 1dnvA1 ASN 285 HB2 0.01 0.03 -0.13 -0.04 2.88 2.74 1dnvA1 ASN 285 HB3 0.01 0.08 -0.21 -0.04 2.79 2.63 1dnvA1 ASN 285 HD21 0.01 0.09 0.02 -0.04 7.03 7.11 1dnvA1 ASN 285 HD22 0.01 -0.07 0.18 -0.04 7.74 7.82 1dnvA1 LEU 286 H 0.01 0.16 0.11 -0.55 8.37 8.10 1dnvA1 LEU 286 HA 0.00 0.03 0.49 -0.75 4.35 4.12 1dnvA1 LEU 286 HB2 0.00 0.03 0.19 -0.04 1.64 1.83 1dnvA1 LEU 286 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 1dnvA1 LEU 286 HG 0.00 0.01 0.03 -0.04 1.64 1.65 1dnvA1 LEU 286 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1dnvA1 LEU 286 HD23 0.01 -0.01 0.09 -0.04 0.89 0.93 1dnvA1 VAL 287 H 0.00 0.16 0.30 -0.55 8.24 8.15 1dnvA1 VAL 287 HA 0.00 0.17 0.73 -0.75 4.13 4.28 1dnvA1 VAL 287 HB 0.00 0.05 0.02 -0.04 2.12 2.16 1dnvA1 VAL 287 HG13 0.00 -0.00 0.20 -0.04 0.97 1.13 1dnvA1 VAL 287 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.78 1dnvA1 ASN 288 H 0.00 0.05 0.13 -0.55 8.53 8.17 1dnvA1 ASN 288 HA 0.00 -0.01 0.22 -0.75 4.76 4.22 1dnvA1 ASN 288 HB2 0.00 0.18 0.21 -0.04 2.88 3.23 1dnvA1 ASN 288 HB3 0.00 -0.05 0.13 -0.04 2.79 2.83 1dnvA1 ASN 288 HD21 0.00 -0.01 -0.19 -0.04 7.03 6.78 1dnvA1 ASN 288 HD22 0.00 0.01 -0.07 -0.04 7.74 7.64 1dnvA1 MET 289 H 0.00 0.13 -0.13 -0.55 8.47 7.93 1dnvA1 MET 289 HA 0.00 0.08 0.74 -0.75 4.52 4.59 1dnvA1 MET 289 HB2 0.00 0.01 -0.06 -0.04 2.15 2.06 1dnvA1 MET 289 HB3 0.00 0.09 -0.01 -0.04 2.03 2.08 1dnvA1 MET 289 HG2 0.00 0.07 -0.24 -0.04 2.63 2.42 1dnvA1 MET 289 HG3 0.00 0.00 -0.07 -0.04 2.56 2.45 1dnvA1 MET 289 HE3 0.00 -0.03 -0.01 -0.04 2.10 2.03 1dnvA1 ARG 290 H 0.00 0.09 0.13 -0.55 8.46 8.13 1dnvA1 ARG 290 HA -0.00 -0.03 0.44 -0.75 4.34 4.00 1dnvA1 ARG 290 HB2 -0.00 0.08 0.03 -0.04 1.90 1.97 1dnvA1 ARG 290 HB3 -0.00 0.03 0.10 -0.04 1.80 1.89 1dnvA1 ARG 290 HG2 0.00 -0.11 0.16 -0.04 1.67 1.68 1dnvA1 ARG 290 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 1dnvA1 ARG 290 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1dnvA1 ARG 290 HD3 -0.00 0.04 0.02 -0.04 3.22 3.23 1dnvA1 GLY 291 H -0.02 -0.05 0.26 -0.55 8.43 8.08 1dnvA1 GLY 291 HA2 -0.01 0.28 0.95 -0.51 4.01 4.71 1dnvA1 GLY 291 HA3 -0.01 -0.03 0.43 -0.51 4.01 3.89 1dnvA1 ALA 292 H -0.05 -0.09 0.21 -0.55 8.40 7.92 1dnvA1 ALA 292 HA -0.29 0.32 1.11 -0.75 4.34 4.72 1dnvA1 ALA 292 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1dnvA1 VAL 293 H -0.23 0.27 0.26 -0.55 8.24 7.99 1dnvA1 VAL 293 HA 0.02 0.02 0.47 -0.75 4.13 3.89 1dnvA1 VAL 293 HB 0.31 0.04 -0.01 -0.04 2.12 2.41 1dnvA1 VAL 293 HG13 -0.00 0.03 0.03 -0.04 0.97 0.98 1dnvA1 VAL 293 HG23 -0.23 0.00 0.09 -0.04 0.95 0.77 1dnvA1 VAL 294 H 0.21 0.16 0.25 -0.55 8.24 8.31 1dnvA1 VAL 294 HA -0.01 0.20 1.13 -0.75 4.13 4.69 1dnvA1 VAL 294 HB 0.04 -0.01 0.08 -0.04 2.12 2.19 1dnvA1 VAL 294 HG13 -0.03 -0.03 0.03 -0.04 0.97 0.91 1dnvA1 VAL 294 HG23 0.02 0.00 -0.13 -0.04 0.95 0.81 1dnvA1 THR 295 H -0.12 0.06 0.31 -0.55 8.28 7.99 1dnvA1 THR 295 HA -0.07 0.09 0.77 -0.75 4.39 4.43 1dnvA1 THR 295 HB -0.37 -0.06 0.12 -0.04 4.32 3.97 1dnvA1 THR 295 HG23 -0.12 -0.02 -0.36 -0.04 1.22 0.67 1dnvA1 ASN 296 H -0.00 0.22 0.17 -0.55 8.53 8.38 1dnvA1 ASN 296 HA -0.01 0.09 0.58 -0.75 4.76 4.66 1dnvA1 ASN 296 HB2 0.03 0.04 0.11 -0.04 2.88 3.02 1dnvA1 ASN 296 HB3 0.03 -0.01 -0.06 -0.04 2.79 2.71 1dnvA1 ASN 296 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1dnvA1 ASN 296 HD22 0.04 0.06 -0.01 -0.04 7.74 7.79 1dnvA1 PRO 297 HA 0.02 0.19 0.67 -0.51 4.44 4.80 1dnvA1 PRO 297 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.34 1dnvA1 PRO 297 HB3 -0.02 0.08 -0.04 -0.04 2.02 2.00 1dnvA1 PRO 297 HG2 -0.00 -0.08 0.20 -0.04 2.03 2.11 1dnvA1 PRO 297 HG3 -0.03 0.24 0.09 -0.04 2.03 2.29 1dnvA1 PRO 297 HD2 0.01 -0.62 0.17 -0.04 3.68 3.19 1dnvA1 PRO 297 HD3 -0.02 0.51 0.18 -0.04 3.65 4.28 1dnvA1 PRO 298 HA 0.06 0.07 0.55 -0.51 4.44 4.61 1dnvA1 PRO 298 HB2 0.06 0.02 0.10 -0.04 2.28 2.41 1dnvA1 PRO 298 HB3 0.06 -0.03 -0.00 -0.04 2.02 2.00 1dnvA1 PRO 298 HG2 0.06 0.11 0.01 -0.04 2.03 2.17 1dnvA1 PRO 298 HG3 0.05 -0.02 -0.05 -0.04 2.03 1.97 1dnvA1 PRO 298 HD2 0.05 0.13 0.12 -0.04 3.68 3.94 1dnvA1 PRO 298 HD3 0.04 0.16 -0.43 -0.04 3.65 3.38 1dnvA1 GLU 299 H 0.13 0.70 0.40 -0.55 8.60 9.29 1dnvA1 GLU 299 HA 0.03 0.13 0.63 -0.75 4.29 4.32 1dnvA1 GLU 299 HB2 -0.02 0.13 0.15 -0.04 2.09 2.31 1dnvA1 GLU 299 HB3 0.08 -0.12 0.24 -0.04 1.99 2.15 1dnvA1 GLU 299 HG2 -0.15 0.05 -0.14 -0.04 2.34 2.06 1dnvA1 GLU 299 HG3 -0.10 0.01 0.00 -0.04 2.34 2.21 1dnvA1 ALA 300 H 0.06 0.33 0.13 -0.55 8.40 8.37 1dnvA1 ALA 300 HA 0.08 0.04 0.61 -0.75 4.34 4.32 1dnvA1 ALA 300 HB3 0.04 -0.00 0.09 -0.04 1.41 1.49 1dnvA1 THR 301 H 0.10 0.58 0.32 -0.55 8.28 8.73 1dnvA1 THR 301 HA 0.03 0.04 0.27 -0.75 4.39 3.97 1dnvA1 THR 301 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 1dnvA1 THR 301 HG23 -0.00 0.05 -0.24 -0.04 1.22 0.99 1dnvA1 GLN 302 H 0.02 0.26 0.12 -0.55 8.47 8.31 1dnvA1 GLN 302 HA 0.02 0.21 0.40 -0.75 4.36 4.24 1dnvA1 GLN 302 HB2 0.00 0.17 -0.40 -0.04 2.15 1.89 1dnvA1 GLN 302 HB3 0.01 -0.05 -0.49 -0.04 2.02 1.45 1dnvA1 GLN 302 HG2 -0.01 -0.08 -0.64 -0.04 2.40 1.63 1dnvA1 GLN 302 HG3 -0.01 -0.17 -0.17 -0.04 2.39 2.00 1dnvA1 GLN 302 HE21 -0.01 0.07 -0.02 -0.04 6.97 6.96 1dnvA1 GLN 302 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 1dnvA1 ASN 303 H 0.00 0.34 -0.21 -0.55 8.53 8.12 1dnvA1 ASN 303 HA -0.01 0.09 0.67 -0.75 4.76 4.77 1dnvA1 ASN 303 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.92 1dnvA1 ASN 303 HB3 0.00 0.04 -0.12 -0.04 2.79 2.67 1dnvA1 ASN 303 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 1dnvA1 ASN 303 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 1dnvA1 VAL 304 H -0.01 0.08 -0.04 -0.55 8.24 7.71 1dnvA1 VAL 304 HA -0.02 -0.03 0.38 -0.75 4.13 3.70 1dnvA1 VAL 304 HB -0.01 0.24 0.62 -0.04 2.12 2.94 1dnvA1 VAL 304 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.95 1dnvA1 VAL 304 HG23 -0.01 -0.03 -0.18 -0.04 0.95 0.69 1dnvA1 ALA 305 H -0.02 -0.01 0.08 -0.55 8.40 7.91 1dnvA1 ALA 305 HA -0.02 -0.07 0.37 -0.75 4.34 3.87 1dnvA1 ALA 305 HB3 -0.02 0.09 0.05 -0.04 1.41 1.49 1dnvA1 GLU 306 H -0.01 0.06 0.10 -0.55 8.60 8.20 1dnvA1 GLU 306 HA 0.00 -0.04 0.03 -0.75 4.29 3.53 1dnvA1 GLU 306 HB2 0.01 -0.03 0.02 -0.04 2.09 2.04 1dnvA1 GLU 306 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1dnvA1 GLU 306 HG2 -0.01 0.06 -0.33 -0.04 2.34 2.03 1dnvA1 GLU 306 HG3 0.01 0.05 -0.07 -0.04 2.34 2.28 1dnvA1 SER 307 H 0.01 0.13 0.04 -0.55 8.46 8.09 1dnvA1 SER 307 HA -0.06 0.02 0.70 -0.75 4.49 4.39 1dnvA1 SER 307 HB2 -0.00 0.06 -0.22 -0.04 3.95 3.74 1dnvA1 SER 307 HB3 0.04 0.29 0.16 -0.04 3.93 4.38 1dnvA1 THR 308 H -0.15 0.11 0.18 -0.55 8.28 7.87 1dnvA1 THR 308 HA 0.06 0.67 1.14 -0.75 4.39 5.51 1dnvA1 THR 308 HB 0.03 -0.06 -0.03 -0.04 4.32 4.22 1dnvA1 THR 308 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.01 1dnvA1 HIS 309 H 0.21 0.12 0.20 -0.55 8.41 8.39 1dnvA1 HIS 309 HA 0.01 0.08 0.71 -0.75 4.63 4.68 1dnvA1 HIS 309 HB2 0.00 0.00 0.01 -0.04 3.26 3.24 1dnvA1 HIS 309 HB3 0.00 0.01 0.09 -0.04 3.20 3.26 1dnvA1 HIS 309 HD2 0.00 -0.05 -0.04 -0.04 6.97 6.83 1dnvA1 HIS 309 HE1 0.00 0.15 -0.10 -0.04 7.75 7.76 1dnvA1 ASN 310 H 0.06 0.15 0.19 -0.55 8.53 8.39 1dnvA1 ASN 310 HA 0.05 0.31 0.77 -0.75 4.76 5.13 1dnvA1 ASN 310 HB2 0.02 -0.02 0.01 -0.04 2.88 2.86 1dnvA1 ASN 310 HB3 0.02 0.00 -0.02 -0.04 2.79 2.75 1dnvA1 ASN 310 HD21 0.03 0.04 -0.06 -0.04 7.03 7.00 1dnvA1 ASN 310 HD22 0.02 0.01 -0.05 -0.04 7.74 7.69 1dnvA1 LEU 311 H 0.01 0.22 0.06 -0.55 8.37 8.11 1dnvA1 LEU 311 HA 0.00 0.05 0.71 -0.75 4.35 4.36 1dnvA1 LEU 311 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 1dnvA1 LEU 311 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 1dnvA1 LEU 311 HG 0.02 0.16 -0.42 -0.04 1.64 1.36 1dnvA1 LEU 311 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.74 1dnvA1 LEU 311 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1dnvA1 THR 312 H -0.01 0.04 0.08 -0.55 8.28 7.84 1dnvA1 THR 312 HA -0.04 0.29 0.44 -0.75 4.39 4.33 1dnvA1 THR 312 HB -0.03 0.04 0.01 -0.04 4.32 4.30 1dnvA1 THR 312 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1dnvA1 ARG 313 H -0.12 0.63 0.52 -0.55 8.46 8.94 1dnvA1 ARG 313 HA -0.09 0.08 0.89 -0.75 4.34 4.47 1dnvA1 ARG 313 HB2 -0.29 -0.04 0.11 -0.04 1.90 1.63 1dnvA1 ARG 313 HB3 -0.20 0.02 0.05 -0.04 1.80 1.63 1dnvA1 ARG 313 HG2 -0.07 -0.04 -0.02 -0.04 1.67 1.50 1dnvA1 ARG 313 HG3 -0.09 0.20 0.01 -0.04 1.67 1.75 1dnvA1 ARG 313 HD2 -0.13 0.01 -0.05 -0.04 3.22 3.00 1dnvA1 ARG 313 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.05 1dnvA1 ASN 314 H -0.07 0.12 0.16 -0.55 8.53 8.19 1dnvA1 ASN 314 HA -0.06 0.28 1.04 -0.75 4.76 5.27 1dnvA1 ASN 314 HB2 0.00 -0.12 0.07 -0.04 2.88 2.79 1dnvA1 ASN 314 HB3 0.06 0.08 0.07 -0.04 2.79 2.96 1dnvA1 ASN 314 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.88 1dnvA1 ASN 314 HD22 0.01 -0.02 0.00 -0.04 7.74 7.70 1dnvA1 PHE 315 H 0.57 0.60 0.21 -0.55 8.34 9.16 1dnvA1 PHE 315 HA 0.00 0.01 0.46 -0.75 4.62 4.33 1dnvA1 PHE 315 HB2 0.02 -0.01 0.16 -0.04 3.15 3.28 1dnvA1 PHE 315 HB3 0.01 0.05 -0.05 -0.04 3.06 3.03 1dnvA1 PHE 315 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 1dnvA1 PHE 315 HE2 0.03 -0.06 -0.29 -0.04 7.38 7.02 1dnvA1 PHE 315 HZ 0.07 0.08 -0.02 -0.04 7.32 7.40 1dnvA1 PRO 316 HA -0.01 0.08 0.52 -0.51 4.44 4.52 1dnvA1 PRO 316 HB2 -0.01 0.03 0.21 -0.04 2.28 2.47 1dnvA1 PRO 316 HB3 0.01 -0.05 0.29 -0.04 2.02 2.22 1dnvA1 PRO 316 HG2 0.05 0.01 0.12 -0.04 2.03 2.17 1dnvA1 PRO 316 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 1dnvA1 PRO 316 HD2 0.16 0.15 0.23 -0.04 3.68 4.18 1dnvA1 PRO 316 HD3 0.15 0.10 0.15 -0.04 3.65 4.01 1dnvA1 ALA 317 H -0.00 0.16 0.24 -0.55 8.40 8.25 1dnvA1 ALA 317 HA 0.08 0.53 0.40 -0.75 4.34 4.59 1dnvA1 ALA 317 HB3 -0.21 0.08 0.05 -0.04 1.41 1.30 1dnvA1 ASP 318 H 0.13 -0.42 0.37 -0.55 8.40 7.93 1dnvA1 ASP 318 HA 0.14 0.09 0.39 -0.75 4.63 4.50 1dnvA1 ASP 318 HB2 0.33 0.01 0.02 -0.04 2.71 3.02 1dnvA1 ASP 318 HB3 0.13 -0.04 0.01 -0.04 2.70 2.75 1dnvA1 LEU 319 H 0.11 0.02 0.04 -0.55 8.37 7.99 1dnvA1 LEU 319 HA 0.15 0.06 0.36 -0.75 4.35 4.16 1dnvA1 LEU 319 HB2 0.11 -0.01 0.10 -0.04 1.64 1.80 1dnvA1 LEU 319 HB3 0.12 0.02 -0.01 -0.04 1.64 1.73 1dnvA1 LEU 319 HG 0.22 0.03 -0.21 -0.04 1.64 1.64 1dnvA1 LEU 319 HD13 0.24 0.01 0.05 -0.04 0.93 1.19 1dnvA1 LEU 319 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.88 1dnvA1 PHE 320 H 0.44 -0.05 0.10 -0.55 8.34 8.27 1dnvA1 PHE 320 HA 0.07 0.04 0.15 -0.75 4.62 4.13 1dnvA1 PHE 320 HB2 0.07 -0.12 0.07 -0.04 3.15 3.12 1dnvA1 PHE 320 HB3 0.10 0.16 0.08 -0.04 3.06 3.37 1dnvA1 PHE 320 HD2 0.05 -0.01 0.09 -0.04 7.28 7.37 1dnvA1 PHE 320 HE2 0.01 -0.02 0.03 -0.04 7.38 7.35 1dnvA1 PHE 320 HZ -0.01 -0.03 0.02 -0.04 7.32 7.25 1dnvA1 ASN 321 H 0.46 0.15 -0.15 -0.55 8.53 8.45 1dnvA1 ASN 321 HA 0.41 0.11 0.85 -0.75 4.76 5.38 1dnvA1 ASN 321 HB2 0.17 -0.11 -0.31 -0.04 2.88 2.59 1dnvA1 ASN 321 HB3 0.21 0.01 0.05 -0.04 2.79 3.03 1dnvA1 ASN 321 HD21 -0.20 -0.07 -0.10 -0.04 7.03 6.62 1dnvA1 ASN 321 HD22 -0.14 0.08 -0.06 -0.04 7.74 7.59 1dnvA1 ILE 322 HA 0.20 -0.07 -0.80 -0.75 4.18 2.75 1dnvA1 ILE 322 HB 0.25 -0.34 0.60 -0.04 1.89 2.35 1dnvA1 ILE 322 HG12 0.23 -0.24 -0.06 -0.04 1.49 1.38 1dnvA1 ILE 322 HG13 0.24 -0.14 0.55 -0.04 1.21 1.81 1dnvA1 ILE 322 HG23 0.13 -0.08 -0.01 -0.04 0.93 0.93 1dnvA1 ILE 322 HD13 0.21 -0.02 0.02 -0.04 0.88 1.05 1dnvA1 TYR 323 HA 0.07 -0.03 -0.50 -0.75 4.56 3.35 1dnvA1 TYR 323 HB2 -0.02 0.39 0.22 -0.04 3.06 3.60 1dnvA1 TYR 323 HB3 -0.02 -0.04 0.04 -0.04 2.98 2.91 1dnvA1 TYR 323 HD2 0.01 0.08 -0.19 -0.04 7.15 7.01 1dnvA1 TYR 323 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1dnvA1 SER 324 H -1.49 0.14 0.01 -0.55 8.46 6.58 1dnvA1 SER 324 HA -0.35 -0.02 0.27 -0.75 4.49 3.63 1dnvA1 SER 324 HB2 -0.09 0.17 0.17 -0.04 3.95 4.15 1dnvA1 SER 324 HB3 -0.14 -0.02 -0.42 -0.04 3.93 3.31 1dnvA1 ASP 325 HA -0.18 0.11 0.34 -0.75 4.63 4.15 1dnvA1 ASP 325 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 1dnvA1 ASP 325 HB3 -0.01 0.03 0.27 -0.04 2.70 2.95 1dnvA1 ILE 326 H -0.09 0.69 -0.96 -0.55 8.25 7.35 1dnvA1 ILE 326 HA 0.02 0.04 0.14 -0.75 4.18 3.62 1dnvA1 ILE 326 HB -0.03 0.05 0.06 -0.04 1.89 1.93 1dnvA1 ILE 326 HG12 -0.03 0.30 0.10 -0.04 1.49 1.82 1dnvA1 ILE 326 HG13 -0.00 -0.05 0.06 -0.04 1.21 1.17 1dnvA1 ILE 326 HG23 -0.01 -0.04 0.14 -0.04 0.93 0.99 1dnvA1 ILE 326 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.80 1dnvA1 GLU 327 H 0.01 0.61 -1.29 -0.55 8.60 7.38 1dnvA1 GLU 327 HA -0.03 0.10 0.67 -0.75 4.29 4.28 1dnvA1 GLU 327 HB2 0.05 0.06 -0.06 -0.04 2.09 2.10 1dnvA1 GLU 327 HB3 0.05 0.08 0.09 -0.04 1.99 2.16 1dnvA1 GLU 327 HG2 -0.08 -0.15 -0.45 -0.04 2.34 1.62 1dnvA1 GLU 327 HG3 0.01 0.12 -0.19 -0.04 2.34 2.24 1dnvA1 LYS 328 H -0.20 -0.01 -0.68 -0.55 8.42 6.97 1dnvA1 LYS 328 HA -1.03 0.27 0.67 -0.75 4.32 3.48 1dnvA1 LYS 328 HB2 -0.78 0.03 0.00 -0.04 1.87 1.08 1dnvA1 LYS 328 HB3 -1.59 0.08 0.04 -0.04 1.79 0.28 1dnvA1 LYS 328 HG2 -0.16 -0.05 -0.01 -0.04 1.46 1.20 1dnvA1 LYS 328 HG3 -0.17 -0.00 -0.04 -0.04 1.46 1.21 1dnvA1 LYS 328 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.52 1dnvA1 LYS 328 HD3 0.00 -0.11 -0.05 -0.04 1.68 1.48 1dnvA1 LYS 328 HE2 -0.06 -0.03 -0.15 -0.04 2.99 2.72 1dnvA1 LYS 328 HE3 -0.16 0.13 -0.20 -0.04 2.99 2.72 1dnvA1 SER 329 H -0.11 0.19 -0.05 -0.55 8.46 7.94 1dnvA1 SER 329 HA -0.04 0.03 0.21 -0.75 4.49 3.94 1dnvA1 SER 329 HB2 -0.02 0.13 0.19 -0.04 3.95 4.21 1dnvA1 SER 329 HB3 0.02 -0.02 0.16 -0.04 3.93 4.05 1dnvA1 GLN 330 H -0.09 0.08 -1.91 -0.55 8.47 6.00 1dnvA1 GLN 330 HA 0.03 0.01 0.62 -0.75 4.36 4.28 1dnvA1 GLN 330 HB2 0.04 -0.18 0.00 -0.04 2.15 1.97 1dnvA1 GLN 330 HB3 0.03 0.35 0.02 -0.04 2.02 2.38 1dnvA1 GLN 330 HG2 0.14 0.22 -0.05 -0.04 2.40 2.68 1dnvA1 GLN 330 HG3 0.12 -0.16 0.07 -0.04 2.39 2.38 1dnvA1 GLN 330 HE21 0.45 -0.01 -0.02 -0.04 6.97 7.35 1dnvA1 GLN 330 HE22 0.45 -0.04 -0.02 -0.04 7.69 8.04 1dnvA1 VAL 331 H 0.07 0.03 0.11 -0.55 8.24 7.91 1dnvA1 VAL 331 HA -0.01 0.08 0.45 -0.75 4.13 3.91 1dnvA1 VAL 331 HB 0.06 -0.06 -0.08 -0.04 2.12 2.00 1dnvA1 VAL 331 HG13 0.02 -0.00 0.06 -0.04 0.97 1.00 1dnvA1 VAL 331 HG23 0.19 0.02 -0.09 -0.04 0.95 1.03 1dnvA1 LEU 332 H 0.02 0.06 0.22 -0.55 8.37 8.12 1dnvA1 LEU 332 HA 0.03 0.21 0.57 -0.75 4.35 4.42 1dnvA1 LEU 332 HB2 0.04 0.26 0.28 -0.04 1.64 2.18 1dnvA1 LEU 332 HB3 0.17 -0.16 0.20 -0.04 1.64 1.80 1dnvA1 LEU 332 HG -0.03 0.07 -0.06 -0.04 1.64 1.58 1dnvA1 LEU 332 HD13 -0.14 -0.03 -0.20 -0.04 0.93 0.52 1dnvA1 LEU 332 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1dnvA1 HIS 333 H 0.22 0.05 0.20 -0.55 8.41 8.33 1dnvA1 HIS 333 HA 0.01 0.22 0.78 -0.75 4.63 4.88 1dnvA1 HIS 333 HB2 0.24 -0.05 0.16 -0.04 3.26 3.57 1dnvA1 HIS 333 HB3 0.06 -0.07 0.28 -0.04 3.20 3.43 1dnvA1 HIS 333 HD2 -0.04 0.17 -0.01 -0.04 6.97 7.04 1dnvA1 HIS 333 HE1 0.06 0.19 0.46 -0.04 7.75 8.42 1dnvA1 LYS 334 H -0.15 0.62 0.39 -0.55 8.42 8.73 1dnvA1 LYS 334 HA -0.23 0.12 0.63 -0.75 4.32 4.10 1dnvA1 LYS 334 HB2 -0.56 0.06 0.19 -0.04 1.87 1.51 1dnvA1 LYS 334 HB3 -1.47 -0.13 0.17 -0.04 1.79 0.32 1dnvA1 LYS 334 HG2 0.14 -0.08 -0.15 -0.04 1.46 1.33 1dnvA1 LYS 334 HG3 -0.07 0.14 -0.27 -0.04 1.46 1.22 1dnvA1 LYS 334 HD2 -0.60 -0.10 0.03 -0.04 1.69 0.98 1dnvA1 LYS 334 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 1dnvA1 LYS 334 HE2 -0.13 -0.10 0.06 -0.04 2.99 2.78 1dnvA1 LYS 334 HE3 -0.11 0.52 0.07 -0.04 2.99 3.42 1dnvA1 GLY 335 H -1.55 0.16 -0.28 -0.55 8.43 6.22 1dnvA1 GLY 335 HA2 -0.07 -0.02 0.34 -0.51 4.01 3.75 1dnvA1 GLY 335 HA3 -0.19 0.32 0.45 -0.51 4.01 4.09 1dnvA1 PRO 336 HA 0.12 0.16 0.53 -0.51 4.44 4.74 1dnvA1 PRO 336 HB2 0.27 0.01 -0.10 -0.04 2.28 2.42 1dnvA1 PRO 336 HB3 0.16 -0.03 0.06 -0.04 2.02 2.17 1dnvA1 PRO 336 HG2 0.11 -0.03 -0.06 -0.04 2.03 2.01 1dnvA1 PRO 336 HG3 0.09 -0.01 -0.19 -0.04 2.03 1.88 1dnvA1 PRO 336 HD2 0.08 0.09 -0.10 -0.04 3.68 3.70 1dnvA1 PRO 336 HD3 -0.18 0.10 -0.03 -0.04 3.65 3.49 1dnvA1 TRP 337 H -0.11 0.27 -0.26 -0.55 7.97 7.32 1dnvA1 TRP 337 HA 0.01 0.23 0.79 -0.75 4.62 4.90 1dnvA1 TRP 337 HB2 -0.00 -0.14 0.15 -0.04 3.23 3.20 1dnvA1 TRP 337 HB3 0.03 0.05 -0.08 -0.04 3.23 3.19 1dnvA1 TRP 337 HD1 -0.00 -0.08 -0.21 -0.04 7.22 6.88 1dnvA1 TRP 337 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.10 1dnvA1 TRP 337 HE3 0.02 -0.17 -0.11 -0.04 7.59 7.29 1dnvA1 TRP 337 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.40 1dnvA1 TRP 337 HZ3 0.05 0.12 0.02 -0.04 7.13 7.27 1dnvA1 TRP 337 HH2 0.05 0.01 0.01 -0.04 7.19 7.22 1dnvA1 GLY 338 H -0.49 0.38 0.09 -0.55 8.43 7.86 1dnvA1 GLY 338 HA2 -0.10 0.17 0.65 -0.51 4.01 4.22 1dnvA1 GLY 338 HA3 -0.36 -0.03 0.34 -0.51 4.01 3.45 1dnvA1 HIS 339 H 0.19 0.41 0.09 -0.55 8.41 8.55 1dnvA1 HIS 339 HA 0.02 -0.01 0.56 -0.75 4.63 4.44 1dnvA1 HIS 339 HB2 0.05 -0.01 -0.10 -0.04 3.26 3.16 1dnvA1 HIS 339 HB3 0.04 -0.06 0.01 -0.04 3.20 3.15 1dnvA1 HIS 339 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 1dnvA1 HIS 339 HE1 -0.15 -0.14 -0.07 -0.04 7.75 7.34 1dnvA1 GLU 340 H 0.06 0.11 0.17 -0.55 8.60 8.39 1dnvA1 GLU 340 HA -0.14 -0.04 0.87 -0.75 4.29 4.22 1dnvA1 GLU 340 HB2 -0.04 0.04 0.16 -0.04 2.09 2.21 1dnvA1 GLU 340 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.00 1dnvA1 GLU 340 HG2 -0.09 -0.04 -0.00 -0.04 2.34 2.17 1dnvA1 GLU 340 HG3 -0.13 0.01 0.03 -0.04 2.34 2.21 1dnvA1 ASN 341 H -0.28 0.10 0.34 -0.55 8.53 8.15 1dnvA1 ASN 341 HA -0.04 0.13 0.29 -0.75 4.76 4.39 1dnvA1 ASN 341 HB2 -0.03 0.22 0.01 -0.04 2.88 3.05 1dnvA1 ASN 341 HB3 -0.03 -0.18 -0.22 -0.04 2.79 2.32 1dnvA1 ASN 341 HD21 0.06 -0.16 -0.07 -0.04 7.03 6.83 1dnvA1 ASN 341 HD22 0.05 0.21 -0.06 -0.04 7.74 7.90 1dnvA1 PRO 342 HA 0.28 0.16 0.40 -0.51 4.44 4.77 1dnvA1 PRO 342 HB2 0.07 -0.04 0.09 -0.04 2.28 2.36 1dnvA1 PRO 342 HB3 0.06 -0.04 0.20 -0.04 2.02 2.20 1dnvA1 PRO 342 HG2 0.06 -0.07 0.04 -0.04 2.03 2.01 1dnvA1 PRO 342 HG3 0.12 0.01 0.06 -0.04 2.03 2.17 1dnvA1 PRO 342 HD2 0.07 0.13 0.11 -0.04 3.68 3.96 1dnvA1 PRO 342 HD3 0.23 0.16 0.07 -0.04 3.65 4.07 1dnvA1 GLN 343 H 0.28 0.52 -0.30 -0.55 8.47 8.43 1dnvA1 GLN 343 HA 0.04 0.22 1.17 -0.75 4.36 5.04 1dnvA1 GLN 343 HB2 0.07 0.05 0.09 -0.04 2.15 2.32 1dnvA1 GLN 343 HB3 0.04 -0.14 0.18 -0.04 2.02 2.06 1dnvA1 GLN 343 HG2 0.03 -0.10 -0.03 -0.04 2.40 2.26 1dnvA1 GLN 343 HG3 0.03 0.15 0.00 -0.04 2.39 2.53 1dnvA1 GLN 343 HE21 0.05 -0.10 -0.15 -0.04 6.97 6.72 1dnvA1 GLN 343 HE22 0.04 0.23 -0.14 -0.04 7.69 7.77 1dnvA1 ILE 344 H 0.05 0.14 0.14 -0.55 8.25 8.03 1dnvA1 ILE 344 HA 0.04 0.14 0.47 -0.75 4.18 4.08 1dnvA1 ILE 344 HB 0.02 -0.03 -0.12 -0.04 1.89 1.72 1dnvA1 ILE 344 HG12 -0.00 -0.06 -0.25 -0.04 1.49 1.14 1dnvA1 ILE 344 HG13 -0.02 0.09 -0.90 -0.04 1.21 0.34 1dnvA1 ILE 344 HG23 -0.03 0.08 -0.02 -0.04 0.93 0.92 1dnvA1 ILE 344 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 1dnvA1 GLN 345 H 0.04 0.27 0.20 -0.55 8.47 8.43 1dnvA1 GLN 345 HA 0.03 -0.07 0.28 -0.75 4.36 3.85 1dnvA1 GLN 345 HB2 0.04 -0.01 -0.45 -0.04 2.15 1.69 1dnvA1 GLN 345 HB3 0.05 0.16 0.13 -0.04 2.02 2.32 1dnvA1 GLN 345 HG2 0.03 -0.10 0.14 -0.04 2.40 2.43 1dnvA1 GLN 345 HG3 0.02 0.06 0.33 -0.04 2.39 2.76 1dnvA1 GLN 345 HE21 -0.01 0.01 0.06 -0.04 6.97 6.98 1dnvA1 GLN 345 HE22 0.00 -0.09 0.05 -0.04 7.69 7.61 1dnvA1 PRO 346 HA 0.08 0.11 0.34 -0.51 4.44 4.46 1dnvA1 PRO 346 HB2 0.06 -0.00 0.16 -0.04 2.28 2.46 1dnvA1 PRO 346 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 1dnvA1 PRO 346 HG2 0.02 -0.01 -0.02 -0.04 2.03 1.98 1dnvA1 PRO 346 HG3 0.03 0.02 -0.31 -0.04 2.03 1.73 1dnvA1 PRO 346 HD2 0.05 0.15 0.08 -0.04 3.68 3.91 1dnvA1 PRO 346 HD3 0.04 0.05 0.09 -0.04 3.65 3.79 1dnvA1 SER 347 HA 0.16 -0.03 0.32 -0.75 4.49 4.19 1dnvA1 SER 347 HB2 0.15 0.02 -0.05 -0.04 3.95 4.04 1dnvA1 SER 347 HB3 0.10 -0.05 0.06 -0.04 3.93 4.00 1dnvA1 VAL 348 H 0.20 0.08 0.10 -0.55 8.24 8.07 1dnvA1 VAL 348 HA 0.17 0.06 0.01 -0.75 4.13 3.61 1dnvA1 VAL 348 HB 0.10 -0.03 0.04 -0.04 2.12 2.20 1dnvA1 VAL 348 HG13 0.09 0.01 -0.04 -0.04 0.97 0.99 1dnvA1 VAL 348 HG23 0.01 0.07 0.01 -0.04 0.95 1.00 1dnvA1 HIS 349 H 0.08 0.12 0.22 -0.55 8.41 8.28 1dnvA1 HIS 349 HA -1.44 -0.03 0.54 -0.75 4.63 2.95 1dnvA1 HIS 349 HB2 -0.33 -0.08 0.28 -0.04 3.26 3.09 1dnvA1 HIS 349 HB3 -0.39 0.02 0.17 -0.04 3.20 2.96 1dnvA1 HIS 349 HD2 -1.66 0.01 0.02 -0.04 6.97 5.29 1dnvA1 HIS 349 HE1 -0.47 -0.10 -0.05 -0.04 7.75 7.08 1dnvA1 ILE 350 H -0.42 0.02 0.16 -0.55 8.25 7.47 1dnvA1 ILE 350 HA 0.06 0.06 0.38 -0.75 4.18 3.92 1dnvA1 ILE 350 HB 0.70 0.02 -0.05 -0.04 1.89 2.51 1dnvA1 ILE 350 HG12 0.16 -0.01 0.15 -0.04 1.49 1.75 1dnvA1 ILE 350 HG13 0.26 -0.01 0.06 -0.04 1.21 1.48 1dnvA1 ILE 350 HG23 0.22 0.00 0.07 -0.04 0.93 1.18 1dnvA1 ILE 350 HD13 0.13 0.02 0.01 -0.04 0.88 0.99 1dnvA1 GLY 351 H 0.17 0.06 0.05 -0.55 8.43 8.16 1dnvA1 GLY 351 HA2 0.45 0.28 0.86 -0.51 4.01 5.09 1dnvA1 GLY 351 HA3 0.12 -0.05 0.22 -0.51 4.01 3.78 1dnvA1 ILE 352 H 0.15 0.25 0.13 -0.55 8.25 8.23 1dnvA1 ILE 352 HA -0.09 0.25 1.09 -0.75 4.18 4.67 1dnvA1 ILE 352 HB -0.29 0.02 -0.06 -0.04 1.89 1.52 1dnvA1 ILE 352 HG12 -0.86 -0.02 -0.07 -0.04 1.49 0.50 1dnvA1 ILE 352 HG13 -0.36 0.01 0.07 -0.04 1.21 0.90 1dnvA1 ILE 352 HG23 -0.42 -0.04 -0.22 -0.04 0.93 0.21 1dnvA1 ILE 352 HD13 -1.40 -0.01 -0.08 -0.04 0.88 -0.64 1dnvA1 GLN 353 H -0.12 0.79 0.42 -0.55 8.47 9.01 1dnvA1 GLN 353 HA -0.08 0.34 1.18 -0.75 4.36 5.04 1dnvA1 GLN 353 HB2 -0.16 -0.07 -0.01 -0.04 2.15 1.87 1dnvA1 GLN 353 HB3 -0.12 -0.09 -0.20 -0.04 2.02 1.57 1dnvA1 GLN 353 HG2 -0.08 0.07 -0.47 -0.04 2.40 1.88 1dnvA1 GLN 353 HG3 -0.05 0.22 -0.48 -0.04 2.39 2.04 1dnvA1 GLN 353 HE21 0.00 -0.10 -0.24 -0.04 6.97 6.59 1dnvA1 GLN 353 HE22 0.09 0.14 -0.34 -0.04 7.69 7.54 1dnvA1 ALA 354 H -0.09 0.53 0.32 -0.55 8.40 8.62 1dnvA1 ALA 354 HA -0.06 0.10 0.91 -0.75 4.34 4.54 1dnvA1 ALA 354 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 1dnvA1 VAL 355 H -0.07 0.18 0.25 -0.55 8.24 8.05 1dnvA1 VAL 355 HA -0.08 0.01 0.27 -0.75 4.13 3.58 1dnvA1 VAL 355 HB -0.14 0.07 -0.07 -0.04 2.12 1.94 1dnvA1 VAL 355 HG13 -0.30 0.19 0.14 -0.04 0.97 0.96 1dnvA1 VAL 355 HG23 -0.12 -0.04 -0.45 -0.04 0.95 0.29 1dnvA1 PRO 356 HA -0.10 0.22 0.71 -0.51 4.44 4.76 1dnvA1 PRO 356 HB2 -0.02 0.06 -0.15 -0.04 2.28 2.13 1dnvA1 PRO 356 HB3 -0.08 -0.06 -0.21 -0.04 2.02 1.62 1dnvA1 PRO 356 HG2 0.01 0.05 -0.13 -0.04 2.03 1.92 1dnvA1 PRO 356 HG3 0.02 -0.03 -0.18 -0.04 2.03 1.80 1dnvA1 PRO 356 HD2 -0.07 0.22 0.11 -0.04 3.68 3.91 1dnvA1 PRO 356 HD3 -0.05 0.08 0.06 -0.04 3.65 3.69 1dnvA1 ALA 357 H -0.06 0.45 0.17 -0.55 8.40 8.42 1dnvA1 ALA 357 HA -0.10 -0.01 0.41 -0.75 4.34 3.90 1dnvA1 ALA 357 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.36 1dnvA1 LEU 358 H -0.24 0.08 0.08 -0.55 8.37 7.74 1dnvA1 LEU 358 HA -0.03 0.12 0.37 -0.75 4.35 4.05 1dnvA1 LEU 358 HB2 -0.31 0.09 -0.50 -0.04 1.64 0.88 1dnvA1 LEU 358 HB3 -0.84 -0.14 -0.11 -0.04 1.64 0.51 1dnvA1 LEU 358 HG 0.13 0.17 -0.27 -0.04 1.64 1.62 1dnvA1 LEU 358 HD13 0.05 0.02 0.13 -0.04 0.93 1.09 1dnvA1 LEU 358 HD23 0.05 0.07 -0.26 -0.04 0.89 0.71 1dnvA1 THR 359 H 0.10 0.12 0.15 -0.55 8.28 8.11 1dnvA1 THR 359 HA 0.17 0.07 0.49 -0.75 4.39 4.37 1dnvA1 THR 359 HB 0.16 0.02 0.08 -0.04 4.32 4.54 1dnvA1 THR 359 HG23 0.11 0.08 -0.05 -0.04 1.22 1.32 1dnvA1 THR 360 H 0.22 0.12 0.24 -0.55 8.28 8.32 1dnvA1 THR 360 HA 0.17 0.10 0.59 -0.75 4.39 4.50 1dnvA1 THR 360 HB -0.03 0.12 -0.00 -0.04 4.32 4.37 1dnvA1 THR 360 HG23 -0.26 0.00 0.04 -0.04 1.22 0.96 1dnvA1 GLY 361 H -0.16 0.68 0.31 -0.55 8.43 8.71 1dnvA1 GLY 361 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 1dnvA1 GLY 361 HA3 -0.06 -0.03 0.26 -0.51 4.01 3.68 1dnvA1 ALA 362 H -0.02 0.28 -0.01 -0.55 8.40 8.10 1dnvA1 ALA 362 HA -0.02 0.17 0.48 -0.75 4.34 4.21 1dnvA1 ALA 362 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1dnvA1 LEU 363 H -0.07 -0.02 -0.91 -0.55 8.37 6.83 1dnvA1 LEU 363 HA -0.06 -0.01 0.19 -0.75 4.35 3.72 1dnvA1 LEU 363 HB2 -0.08 0.12 0.06 -0.04 1.64 1.69 1dnvA1 LEU 363 HB3 -0.11 -0.12 0.06 -0.04 1.64 1.43 1dnvA1 LEU 363 HG -0.10 0.12 0.08 -0.04 1.64 1.70 1dnvA1 LEU 363 HD13 -0.19 -0.04 0.17 -0.04 0.93 0.83 1dnvA1 LEU 363 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 1dnvA1 LEU 364 H -0.04 -0.02 0.09 -0.55 8.37 7.86 1dnvA1 LEU 364 HA -0.03 0.12 0.40 -0.75 4.35 4.09 1dnvA1 LEU 364 HB2 -0.02 -0.27 0.18 -0.04 1.64 1.49 1dnvA1 LEU 364 HB3 -0.02 0.04 0.16 -0.04 1.64 1.77 1dnvA1 LEU 364 HG -0.03 0.08 0.04 -0.04 1.64 1.69 1dnvA1 LEU 364 HD13 -0.03 -0.04 -0.34 -0.04 0.93 0.48 1dnvA1 LEU 364 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 1dnvA1 ILE 365 H -0.02 0.02 0.12 -0.55 8.25 7.82 1dnvA1 ILE 365 HA -0.02 -0.03 0.37 -0.75 4.18 3.75 1dnvA1 ILE 365 HB -0.02 -0.39 0.09 -0.04 1.89 1.54 1dnvA1 ILE 365 HG12 -0.01 -0.01 0.06 -0.04 1.49 1.49 1dnvA1 ILE 365 HG13 -0.02 -0.05 0.02 -0.04 1.21 1.13 1dnvA1 ILE 365 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 1dnvA1 ILE 365 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1dnvA1 ASN 366 H -0.02 -0.05 -0.02 -0.55 8.53 7.90 1dnvA1 ASN 366 HA -0.02 -0.06 0.33 -0.75 4.76 4.25 1dnvA1 ASN 366 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 1dnvA1 ASN 366 HB3 -0.02 -0.06 0.17 -0.04 2.79 2.83 1dnvA1 ASN 366 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.92 1dnvA1 ASN 366 HD22 -0.02 0.05 0.01 -0.04 7.74 7.75 1dnvA1 SER 367 HA -0.05 -0.08 0.38 -0.75 4.49 3.99 1dnvA1 SER 367 HB2 -0.06 0.25 -0.02 -0.04 3.95 4.09 1dnvA1 SER 367 HB3 -0.07 -0.08 0.12 -0.04 3.93 3.86 1dnvA1 SER 368 H -0.03 0.11 -0.01 -0.55 8.46 7.98 1dnvA1 SER 368 HA -0.03 0.09 0.39 -0.75 4.49 4.19 1dnvA1 SER 368 HB2 -0.02 -0.08 -0.00 -0.04 3.95 3.81 1dnvA1 SER 368 HB3 -0.02 -0.10 0.17 -0.04 3.93 3.94 1dnvA1 PRO 369 HA -0.03 0.15 0.44 -0.51 4.44 4.49 1dnvA1 PRO 369 HB2 -0.05 0.00 -0.21 -0.04 2.28 1.97 1dnvA1 PRO 369 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1dnvA1 PRO 369 HG2 -0.05 0.07 0.08 -0.04 2.03 2.10 1dnvA1 PRO 369 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 1dnvA1 PRO 369 HD2 -0.04 0.14 0.27 -0.04 3.68 4.01 1dnvA1 PRO 369 HD3 -0.03 0.15 -0.02 -0.04 3.65 3.71 1dnvA1 LEU 370 H -0.05 0.18 -0.02 -0.55 8.37 7.92 1dnvA1 LEU 370 HA -0.21 0.26 1.15 -0.75 4.35 4.79 1dnvA1 LEU 370 HB2 -0.09 -0.01 -0.03 -0.04 1.64 1.47 1dnvA1 LEU 370 HB3 -0.11 -0.01 0.21 -0.04 1.64 1.68 1dnvA1 LEU 370 HG -0.40 -0.02 -0.06 -0.04 1.64 1.12 1dnvA1 LEU 370 HD13 -0.42 0.01 0.05 -0.04 0.93 0.52 1dnvA1 LEU 370 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.71 1dnvA1 ASN 371 H -0.31 0.21 0.10 -0.55 8.53 7.98 1dnvA1 ASN 371 HA -0.29 0.39 1.39 -0.75 4.76 5.49 1dnvA1 ASN 371 HB2 -0.02 0.03 0.11 -0.04 2.88 2.97 1dnvA1 ASN 371 HB3 -0.04 -0.01 -0.31 -0.04 2.79 2.39 1dnvA1 ASN 371 HD21 -0.05 0.03 -0.06 -0.04 7.03 6.91 1dnvA1 ASN 371 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.58 1dnvA1 SER 372 H -0.58 0.10 0.16 -0.55 8.46 7.58 1dnvA1 SER 372 HA -0.22 0.24 1.11 -0.75 4.49 4.87 1dnvA1 SER 372 HB2 -0.23 -0.03 0.22 -0.04 3.95 3.87 1dnvA1 SER 372 HB3 -0.12 0.02 0.13 -0.04 3.93 3.91 1dnvA1 TRP 373 H 0.14 0.23 0.22 -0.55 7.97 8.00 1dnvA1 TRP 373 HA 0.02 0.21 1.22 -0.75 4.62 5.31 1dnvA1 TRP 373 HB2 0.03 -0.13 0.01 -0.04 3.23 3.10 1dnvA1 TRP 373 HB3 0.04 0.11 -0.23 -0.04 3.23 3.10 1dnvA1 TRP 373 HD1 0.01 0.11 -0.08 -0.04 7.22 7.23 1dnvA1 TRP 373 HE1 -0.00 0.08 -0.12 -0.04 10.20 10.11 1dnvA1 TRP 373 HE3 0.02 0.22 -0.48 -0.04 7.59 7.31 1dnvA1 TRP 373 HZ2 -0.01 0.09 -0.07 -0.04 7.44 7.42 1dnvA1 TRP 373 HZ3 0.01 0.17 -0.12 -0.04 7.13 7.15 1dnvA1 TRP 373 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.08 1dnvA1 THR 374 H 0.29 0.56 0.17 -0.55 8.28 8.76 1dnvA1 THR 374 HA 0.14 -0.07 0.36 -0.75 4.39 4.06 1dnvA1 THR 374 HB 0.16 0.04 -0.03 -0.04 4.32 4.44 1dnvA1 THR 374 HG23 0.11 0.06 -0.16 -0.04 1.22 1.19 1dnvA1 ASP 375 H 0.13 0.04 0.24 -0.55 8.40 8.25 1dnvA1 ASP 375 HA 0.16 0.10 0.32 -0.75 4.63 4.45 1dnvA1 ASP 375 HB2 0.12 -0.09 0.11 -0.04 2.71 2.81 1dnvA1 ASP 375 HB3 0.14 0.07 0.07 -0.04 2.70 2.94 1dnvA1 SER 376 H 0.21 0.24 0.29 -0.55 8.46 8.66 1dnvA1 SER 376 HA 0.13 0.15 0.75 -0.75 4.49 4.76 1dnvA1 SER 376 HB2 0.10 -0.01 -0.03 -0.04 3.95 3.97 1dnvA1 SER 376 HB3 0.12 -0.01 0.13 -0.04 3.93 4.13 1dnvA1 MET 377 H 0.08 0.53 0.33 -0.55 8.47 8.87 1dnvA1 MET 377 HA -0.05 0.31 1.17 -0.75 4.52 5.19 1dnvA1 MET 377 HB2 -0.01 -0.04 -0.09 -0.04 2.15 1.97 1dnvA1 MET 377 HB3 -0.00 -0.06 0.10 -0.04 2.03 2.03 1dnvA1 MET 377 HG2 -0.17 -0.05 -0.25 -0.04 2.63 2.12 1dnvA1 MET 377 HG3 -0.49 0.21 -0.03 -0.04 2.56 2.21 1dnvA1 MET 377 HE3 -0.04 -0.02 -0.08 -0.04 2.10 1.92 1dnvA1 GLY 378 H -0.02 0.50 0.24 -0.55 8.43 8.61 1dnvA1 GLY 378 HA2 0.13 0.08 1.06 -0.51 4.01 4.76 1dnvA1 GLY 378 HA3 0.13 -0.03 0.33 -0.51 4.01 3.93 1dnvA1 TYR 379 H 0.13 0.52 0.21 -0.55 8.29 8.59 1dnvA1 TYR 379 HA 0.01 0.29 0.93 -0.75 4.56 5.03 1dnvA1 TYR 379 HB2 -0.08 -0.02 -0.03 -0.04 3.06 2.88 1dnvA1 TYR 379 HB3 -0.07 -0.03 0.06 -0.04 2.98 2.91 1dnvA1 TYR 379 HD2 0.03 0.15 -0.27 -0.04 7.15 7.03 1dnvA1 TYR 379 HE2 0.06 -0.00 -0.10 -0.04 6.85 6.76 1dnvA1 ILE 380 H 0.25 0.55 0.17 -0.55 8.25 8.67 1dnvA1 ILE 380 HA 0.00 0.02 0.86 -0.75 4.18 4.31 1dnvA1 ILE 380 HB 0.17 0.04 0.01 -0.04 1.89 2.07 1dnvA1 ILE 380 HG12 0.22 -0.06 -0.28 -0.04 1.49 1.32 1dnvA1 ILE 380 HG13 0.13 0.05 -0.23 -0.04 1.21 1.12 1dnvA1 ILE 380 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.80 1dnvA1 ILE 380 HD13 0.07 0.00 -0.18 -0.04 0.88 0.73 1dnvA1 ASP 381 H -0.12 0.45 0.35 -0.55 8.40 8.53 1dnvA1 ASP 381 HA 0.01 0.20 0.93 -0.75 4.63 5.01 1dnvA1 ASP 381 HB2 -0.28 0.01 0.20 -0.04 2.71 2.60 1dnvA1 ASP 381 HB3 -0.12 -0.04 0.12 -0.04 2.70 2.61 1dnvA1 VAL 382 H -0.15 0.74 0.33 -0.55 8.24 8.61 1dnvA1 VAL 382 HA -0.03 0.29 1.16 -0.75 4.13 4.80 1dnvA1 VAL 382 HB -0.18 0.02 0.12 -0.04 2.12 2.03 1dnvA1 VAL 382 HG13 0.17 -0.00 -0.26 -0.04 0.97 0.83 1dnvA1 VAL 382 HG23 0.24 -0.02 -0.23 -0.04 0.95 0.90 1dnvA1 MET 383 H -0.04 0.55 0.39 -0.55 8.47 8.82 1dnvA1 MET 383 HA -0.12 0.33 1.26 -0.75 4.52 5.23 1dnvA1 MET 383 HB2 -0.07 -0.05 -0.04 -0.04 2.15 1.95 1dnvA1 MET 383 HB3 -0.04 -0.01 0.11 -0.04 2.03 2.06 1dnvA1 MET 383 HG2 -0.01 -0.03 -0.18 -0.04 2.63 2.37 1dnvA1 MET 383 HG3 -0.03 0.12 -0.31 -0.04 2.56 2.30 1dnvA1 MET 383 HE3 0.00 0.00 -0.10 -0.04 2.10 1.96 1dnvA1 SER 384 H -0.12 0.62 0.42 -0.55 8.46 8.83 1dnvA1 SER 384 HA 0.01 0.41 1.31 -0.75 4.49 5.46 1dnvA1 SER 384 HB2 -0.10 -0.08 -0.17 -0.04 3.95 3.56 1dnvA1 SER 384 HB3 -0.17 0.18 -0.09 -0.04 3.93 3.81 1dnvA1 SER 385 H 0.22 0.53 0.41 -0.55 8.46 9.07 1dnvA1 SER 385 HA 0.22 0.46 0.97 -0.75 4.49 5.39 1dnvA1 SER 385 HB2 0.13 -0.02 0.07 -0.04 3.95 4.09 1dnvA1 SER 385 HB3 0.09 -0.05 -0.12 -0.04 3.93 3.81 1dnvA1 CYS 386 H 0.23 0.46 0.44 -0.55 8.50 9.09 1dnvA1 CYS 386 HA 0.16 0.05 0.64 -0.75 4.58 4.67 1dnvA1 CYS 386 HB2 0.02 0.03 0.24 -0.04 2.97 3.22 1dnvA1 CYS 386 HB3 0.12 0.06 -0.08 -0.04 2.97 3.02 1dnvA1 THR 387 H 0.06 0.23 0.33 -0.55 8.28 8.35 1dnvA1 THR 387 HA 0.01 0.22 1.13 -0.75 4.39 4.99 1dnvA1 THR 387 HB 0.00 0.04 0.20 -0.04 4.32 4.52 1dnvA1 THR 387 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1dnvA1 VAL 388 HA 0.03 0.05 0.66 -0.75 4.13 4.12 1dnvA1 VAL 388 HB 0.16 0.06 0.00 -0.04 2.12 2.30 1dnvA1 VAL 388 HG13 0.05 -0.06 -0.96 -0.04 0.97 -0.04 1dnvA1 VAL 388 HG23 0.06 -0.09 -0.00 -0.04 0.95 0.87 1dnvA1 MET 389 H 0.02 0.48 0.35 -0.55 8.47 8.77 1dnvA1 MET 389 HA 0.02 0.12 0.63 -0.75 4.52 4.53 1dnvA1 MET 389 HB2 -0.00 0.20 0.24 -0.04 2.15 2.55 1dnvA1 MET 389 HB3 -0.00 -0.14 -0.09 -0.04 2.03 1.76 1dnvA1 MET 389 HG2 -0.01 -0.06 -0.04 -0.04 2.63 2.48 1dnvA1 MET 389 HG3 -0.00 -0.09 0.05 -0.04 2.56 2.47 1dnvA1 MET 389 HE3 -0.02 -0.02 -0.07 -0.04 2.10 1.95 1dnvA1 GLU 390 H 0.00 0.66 0.34 -0.55 8.60 9.05 1dnvA1 GLU 390 HA -0.01 -0.02 0.29 -0.75 4.29 3.79 1dnvA1 GLU 390 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.08 1dnvA1 GLU 390 HB3 -0.01 0.33 0.25 -0.04 1.99 2.52 1dnvA1 GLU 390 HG2 -0.02 0.24 -0.23 -0.04 2.34 2.30 1dnvA1 GLU 390 HG3 -0.01 0.07 -0.31 -0.04 2.34 2.05 1dnvA1 ALA 391 H -0.02 0.22 0.16 -0.55 8.40 8.22 1dnvA1 ALA 391 HA 0.02 0.26 0.82 -0.75 4.34 4.68 1dnvA1 ALA 391 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.32 1dnvA1 GLN 392 H -0.00 0.18 -0.11 -0.55 8.47 7.99 1dnvA1 GLN 392 HA -0.09 0.17 0.52 -0.75 4.36 4.20 1dnvA1 GLN 392 HB2 -0.01 -0.07 0.19 -0.04 2.15 2.22 1dnvA1 GLN 392 HB3 -0.06 -0.02 0.16 -0.04 2.02 2.06 1dnvA1 GLN 392 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 1dnvA1 GLN 392 HG3 -0.03 0.40 0.00 -0.04 2.39 2.72 1dnvA1 GLN 392 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1dnvA1 GLN 392 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1dnvA1 PRO 393 HA -2.12 0.11 0.82 -0.51 4.44 2.74 1dnvA1 PRO 393 HB2 -0.34 0.04 -0.05 -0.04 2.28 1.89 1dnvA1 PRO 393 HB3 -0.24 -0.02 0.05 -0.04 2.02 1.77 1dnvA1 PRO 393 HG2 -0.20 0.13 -0.12 -0.04 2.03 1.80 1dnvA1 PRO 393 HG3 -0.12 0.02 -0.07 -0.04 2.03 1.82 1dnvA1 PRO 393 HD2 -0.15 0.13 0.03 -0.04 3.68 3.65 1dnvA1 PRO 393 HD3 -0.12 0.05 -0.14 -0.04 3.65 3.41 1dnvA1 THR 394 H -1.20 0.21 0.14 -0.55 8.28 6.89 1dnvA1 THR 394 HA -0.18 0.17 0.89 -0.75 4.39 4.52 1dnvA1 THR 394 HB -0.15 0.28 -0.09 -0.04 4.32 4.32 1dnvA1 THR 394 HG23 -0.13 -0.03 -0.07 -0.04 1.22 0.95 1dnvA1 HIS 395 H -0.10 0.22 0.11 -0.55 8.41 8.10 1dnvA1 HIS 395 HA -0.08 0.29 1.20 -0.75 4.63 5.28 1dnvA1 HIS 395 HB2 -0.31 0.09 0.06 -0.04 3.26 3.06 1dnvA1 HIS 395 HB3 -0.50 -0.02 0.12 -0.04 3.20 2.75 1dnvA1 HIS 395 HD2 -0.06 -0.04 0.06 -0.04 6.97 6.89 1dnvA1 HIS 395 HE1 0.21 0.02 0.03 -0.04 7.75 7.96 1dnvA1 PHE 396 H 0.01 0.19 -0.05 -0.55 8.34 7.95 1dnvA1 PHE 396 HA 0.04 0.26 1.01 -0.75 4.62 5.18 1dnvA1 PHE 396 HB2 0.03 0.03 0.11 -0.04 3.15 3.28 1dnvA1 PHE 396 HB3 0.06 -0.07 0.04 -0.04 3.06 3.05 1dnvA1 PHE 396 HD2 0.05 0.02 0.03 -0.04 7.28 7.34 1dnvA1 PHE 396 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.36 1dnvA1 PHE 396 HZ 0.07 -0.02 -0.10 -0.04 7.32 7.22 1dnvA1 PRO 397 HA -0.07 0.09 0.34 -0.51 4.44 4.29 1dnvA1 PRO 397 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 1dnvA1 PRO 397 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1dnvA1 PRO 397 HG2 0.29 -0.07 0.03 -0.04 2.03 2.24 1dnvA1 PRO 397 HG3 0.21 0.06 0.06 -0.04 2.03 2.32 1dnvA1 PRO 397 HD2 0.40 0.10 0.25 -0.04 3.68 4.39 1dnvA1 PRO 397 HD3 0.23 0.22 0.22 -0.04 3.65 4.28 1dnvA1 PHE 398 H 0.23 0.02 -0.32 -0.55 8.34 7.72 1dnvA1 PHE 398 HA 0.03 0.25 0.92 -0.75 4.62 5.06 1dnvA1 PHE 398 HB2 0.01 -0.05 -0.04 -0.04 3.15 3.03 1dnvA1 PHE 398 HB3 0.01 -0.01 0.09 -0.04 3.06 3.10 1dnvA1 PHE 398 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.17 1dnvA1 PHE 398 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1dnvA1 PHE 398 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.22 1dnvA1 SER 399 H 0.15 0.26 -0.20 -0.55 8.46 8.12 1dnvA1 SER 399 HA 0.10 -0.07 0.45 -0.75 4.49 4.22 1dnvA1 SER 399 HB2 0.14 -0.02 0.10 -0.04 3.95 4.13 1dnvA1 SER 399 HB3 0.26 -0.22 0.14 -0.04 3.93 4.07 1dnvA1 THR 400 H 0.05 -0.06 0.08 -0.55 8.28 7.80 1dnvA1 THR 400 HA 0.03 0.05 0.58 -0.75 4.39 4.30 1dnvA1 THR 400 HB 0.03 -0.10 0.06 -0.04 4.32 4.27 1dnvA1 THR 400 HG23 0.02 -0.02 -0.18 -0.04 1.22 0.99 1dnvA1 GLU 401 HA -0.01 -0.11 0.22 -0.75 4.29 3.63 1dnvA1 GLU 401 HB2 -0.01 0.12 0.30 -0.04 2.09 2.46 1dnvA1 GLU 401 HB3 -0.01 -0.00 0.25 -0.04 1.99 2.19 1dnvA1 GLU 401 HG2 0.00 -0.06 0.08 -0.04 2.34 2.32 1dnvA1 GLU 401 HG3 0.01 -0.10 -0.13 -0.04 2.34 2.08 1dnvA1 ALA 402 H -0.05 -0.02 0.05 -0.55 8.40 7.84 1dnvA1 ALA 402 HA -0.12 0.21 0.35 -0.75 4.34 4.02 1dnvA1 ALA 402 HB3 -0.07 -0.03 0.09 -0.04 1.41 1.36 1dnvA1 ASN 403 H -0.13 0.66 0.18 -0.55 8.53 8.70 1dnvA1 ASN 403 HA -0.04 0.21 0.56 -0.75 4.76 4.73 1dnvA1 ASN 403 HB2 0.02 -0.09 0.03 -0.04 2.88 2.79 1dnvA1 ASN 403 HB3 -0.01 0.25 -0.41 -0.04 2.79 2.57 1dnvA1 ASN 403 HD21 -0.18 -0.44 0.04 -0.04 7.03 6.41 1dnvA1 ASN 403 HD22 -0.05 0.18 -0.19 -0.04 7.74 7.63 1dnvA1 THR 404 H -0.01 0.35 0.02 -0.55 8.28 8.09 1dnvA1 THR 404 HA -0.08 0.24 1.12 -0.75 4.39 4.92 1dnvA1 THR 404 HB -0.06 -0.06 0.24 -0.04 4.32 4.39 1dnvA1 THR 404 HG23 -0.08 0.01 -0.13 -0.04 1.22 0.99 1dnvA1 ASN 405 H -0.01 0.34 0.21 -0.55 8.53 8.52 1dnvA1 ASN 405 HA 0.23 0.12 0.68 -0.75 4.76 5.03 1dnvA1 ASN 405 HB2 -0.09 -0.13 -0.03 -0.04 2.88 2.58 1dnvA1 ASN 405 HB3 -0.03 0.17 -0.06 -0.04 2.79 2.83 1dnvA1 ASN 405 HD21 -0.08 0.12 -0.02 -0.04 7.03 7.00 1dnvA1 ASN 405 HD22 -0.10 -0.19 -0.06 -0.04 7.74 7.35 1dnvA1 PRO 406 HA -0.36 0.16 0.28 -0.51 4.44 4.01 1dnvA1 PRO 406 HB2 -0.25 0.03 -0.08 -0.04 2.28 1.94 1dnvA1 PRO 406 HB3 -0.31 0.09 0.07 -0.04 2.02 1.83 1dnvA1 PRO 406 HG2 -0.58 0.03 0.06 -0.04 2.03 1.49 1dnvA1 PRO 406 HG3 -2.31 0.05 0.06 -0.04 2.03 -0.21 1dnvA1 PRO 406 HD2 -0.32 0.06 0.15 -0.04 3.68 3.53 1dnvA1 PRO 406 HD3 -0.76 0.14 0.24 -0.04 3.65 3.22 1dnvA1 GLY 407 H -0.17 -0.03 -0.51 -0.55 8.43 7.17 1dnvA1 GLY 407 HA2 -0.07 -0.00 0.32 -0.51 4.01 3.74 1dnvA1 GLY 407 HA3 -0.08 -0.05 0.18 -0.51 4.01 3.55 1dnvA1 ASN 408 H -0.12 0.52 -0.34 -0.55 8.53 8.04 1dnvA1 ASN 408 HA -0.09 0.12 0.93 -0.75 4.76 4.97 1dnvA1 ASN 408 HB2 -0.09 -0.03 0.06 -0.04 2.88 2.77 1dnvA1 ASN 408 HB3 -0.07 -0.05 -0.11 -0.04 2.79 2.52 1dnvA1 ASN 408 HD21 -0.07 -0.07 -0.02 -0.04 7.03 6.83 1dnvA1 ASN 408 HD22 -0.07 -0.02 -0.08 -0.04 7.74 7.54 1dnvA1 THR 409 HA -0.14 -0.07 0.29 -0.75 4.39 3.71 1dnvA1 THR 409 HB -0.16 -0.00 0.09 -0.04 4.32 4.21 1dnvA1 THR 409 HG23 -0.13 -0.09 -0.13 -0.04 1.22 0.84 1dnvA1 ILE 410 H -0.69 0.29 0.68 -0.55 8.25 7.98 1dnvA1 ILE 410 HA -0.26 -0.08 0.44 -0.75 4.18 3.52 1dnvA1 ILE 410 HB -0.20 0.16 0.39 -0.04 1.89 2.20 1dnvA1 ILE 410 HG12 -0.15 -0.03 -0.04 -0.04 1.49 1.23 1dnvA1 ILE 410 HG13 -0.15 0.01 0.02 -0.04 1.21 1.04 1dnvA1 ILE 410 HG23 -0.22 -0.06 -0.37 -0.04 0.93 0.24 1dnvA1 ILE 410 HD13 -0.13 -0.03 0.01 -0.04 0.88 0.69 1dnvA1 TYR 411 H -0.13 0.26 0.11 -0.55 8.29 7.98 1dnvA1 TYR 411 HA -0.10 -0.08 0.53 -0.75 4.56 4.16 1dnvA1 TYR 411 HB2 -0.70 0.12 0.09 -0.04 3.06 2.53 1dnvA1 TYR 411 HB3 -0.12 -0.16 0.19 -0.04 2.98 2.85 1dnvA1 TYR 411 HD2 -0.62 0.03 -0.12 -0.04 7.15 6.40 1dnvA1 TYR 411 HE2 -0.11 -0.20 -0.32 -0.04 6.85 6.19 1dnvA1 ARG 412 H 0.14 -0.04 0.12 -0.55 8.46 8.13 1dnvA1 ARG 412 HA 0.22 0.34 0.84 -0.75 4.34 4.98 1dnvA1 ARG 412 HB2 0.58 -0.02 0.03 -0.04 1.90 2.46 1dnvA1 ARG 412 HB3 0.22 0.24 0.07 -0.04 1.80 2.29 1dnvA1 ARG 412 HG2 0.15 -0.29 -0.38 -0.04 1.67 1.11 1dnvA1 ARG 412 HG3 0.22 -0.10 -0.32 -0.04 1.67 1.44 1dnvA1 ARG 412 HD2 0.21 1.66 0.12 -0.04 3.22 5.16 1dnvA1 ARG 412 HD3 0.15 -0.37 -0.24 -0.04 3.22 2.72 1dnvA1 ILE 413 H 0.32 0.26 0.11 -0.55 8.25 8.39 1dnvA1 ILE 413 HA -0.10 0.04 0.75 -0.75 4.18 4.12 1dnvA1 ILE 413 HB -0.23 0.11 -0.08 -0.04 1.89 1.65 1dnvA1 ILE 413 HG12 -2.36 -0.01 -0.12 -0.04 1.49 -1.05 1dnvA1 ILE 413 HG13 -0.98 0.03 -0.18 -0.04 1.21 0.03 1dnvA1 ILE 413 HG23 -0.05 -0.00 0.16 -0.04 0.93 0.99 1dnvA1 ILE 413 HD13 -0.30 -0.03 -0.11 -0.04 0.88 0.39 1dnvA1 ASN 414 H -0.02 0.06 -0.04 -0.55 8.53 7.99 1dnvA1 ASN 414 HA -0.06 0.18 0.60 -0.75 4.76 4.74 1dnvA1 ASN 414 HB2 0.02 -0.06 -0.06 -0.04 2.88 2.74 1dnvA1 ASN 414 HB3 -0.00 0.03 -0.02 -0.04 2.79 2.76 1dnvA1 ASN 414 HD21 0.09 0.00 -0.15 -0.04 7.03 6.93 1dnvA1 ASN 414 HD22 0.03 0.01 -0.09 -0.04 7.74 7.66 1dnvA1 LEU 415 H -0.05 0.31 0.16 -0.55 8.37 8.25 1dnvA1 LEU 415 HA 0.04 0.03 0.67 -0.75 4.35 4.34 1dnvA1 LEU 415 HB2 0.02 0.03 -0.25 -0.04 1.64 1.41 1dnvA1 LEU 415 HB3 0.00 0.19 -0.17 -0.04 1.64 1.61 1dnvA1 LEU 415 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 1dnvA1 LEU 415 HD13 0.05 -0.02 0.11 -0.04 0.93 1.03 1dnvA1 LEU 415 HD23 0.22 0.05 -0.04 -0.04 0.89 1.08 1dnvA1 THR 416 H 0.02 0.08 0.13 -0.55 8.28 7.96 1dnvA1 THR 416 HA -0.00 -0.00 0.34 -0.75 4.39 3.97 1dnvA1 THR 416 HB 0.00 0.06 0.04 -0.04 4.32 4.38 1dnvA1 THR 416 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1dnvA1 PRO 417 HA -0.02 0.17 0.80 -0.51 4.44 4.88 1dnvA1 PRO 417 HB2 -0.03 -0.12 0.06 -0.04 2.28 2.15 1dnvA1 PRO 417 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1dnvA1 PRO 417 HG2 -0.00 0.27 -0.24 -0.04 2.03 2.02 1dnvA1 PRO 417 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 1dnvA1 PRO 417 HD2 0.01 0.07 -0.06 -0.04 3.68 3.66 1dnvA1 PRO 417 HD3 0.00 -0.00 0.08 -0.04 3.65 3.69 1dnvA1 ASN 418 H -0.02 -0.00 -0.02 -0.55 8.53 7.95 1dnvA1 ASN 418 HA -0.05 0.08 0.28 -0.75 4.76 4.32 1dnvA1 ASN 418 HB2 0.08 0.09 -0.21 -0.04 2.88 2.81 1dnvA1 ASN 418 HB3 0.03 0.01 -0.02 -0.04 2.79 2.76 1dnvA1 ASN 418 HD21 -0.08 -0.19 -0.21 -0.04 7.03 6.51 1dnvA1 ASN 418 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 1dnvA1 SER 419 H -0.15 0.18 0.01 -0.55 8.46 7.95 1dnvA1 SER 419 HA -0.04 0.13 0.79 -0.75 4.49 4.61 1dnvA1 SER 419 HB2 -0.68 -0.03 0.11 -0.04 3.95 3.31 1dnvA1 SER 419 HB3 -0.40 0.04 -0.01 -0.04 3.93 3.53 1dnvA1 LEU 420 H 0.10 0.13 0.03 -0.55 8.37 8.08 1dnvA1 LEU 420 HA 0.10 0.43 -0.03 -0.75 4.35 4.10 1dnvA1 LEU 420 HB2 0.11 0.05 -0.17 -0.04 1.64 1.58 1dnvA1 LEU 420 HB3 0.04 -0.15 0.09 -0.04 1.64 1.58 1dnvA1 LEU 420 HG 0.16 -0.00 -0.13 -0.04 1.64 1.63 1dnvA1 LEU 420 HD13 0.10 -0.17 0.05 -0.04 0.93 0.87 1dnvA1 LEU 420 HD23 0.12 0.29 0.04 -0.04 0.89 1.29 1dnvA1 THR 421 H 0.65 0.13 -0.12 -0.55 8.28 8.39 1dnvA1 THR 421 HA 0.21 0.06 0.20 -0.75 4.39 4.10 1dnvA1 THR 421 HB 3.07 0.15 0.08 -0.04 4.32 7.59 1dnvA1 THR 421 HG23 0.38 -0.03 -0.18 -0.04 1.22 1.34 1dnvA1 SER 422 H -0.06 0.44 0.26 -0.55 8.46 8.55 1dnvA1 SER 422 HA -0.43 -0.10 0.52 -0.75 4.49 3.73 1dnvA1 SER 422 HB2 -0.09 0.15 0.16 -0.04 3.95 4.14 1dnvA1 SER 422 HB3 -0.06 -0.02 0.13 -0.04 3.93 3.94 1dnvA1 ALA 423 H -0.30 0.15 0.51 -0.55 8.40 8.22 1dnvA1 ALA 423 HA 0.09 -0.06 0.31 -0.75 4.34 3.92 1dnvA1 ALA 423 HB3 0.18 0.05 0.08 -0.04 1.41 1.68 1dnvA1 PHE 424 H -0.22 0.01 0.30 -0.55 8.34 7.88 1dnvA1 PHE 424 HA 0.01 -0.06 0.20 -0.75 4.62 4.01 1dnvA1 PHE 424 HB2 0.04 -0.04 -0.02 -0.04 3.15 3.09 1dnvA1 PHE 424 HB3 0.01 0.22 0.43 -0.04 3.06 3.68 1dnvA1 PHE 424 HD2 0.04 -0.05 -0.11 -0.04 7.28 7.12 1dnvA1 PHE 424 HE2 0.03 -0.34 0.01 -0.04 7.38 7.05 1dnvA1 PHE 424 HZ 0.03 -0.48 0.04 -0.04 7.32 6.87 1dnvA1 ASN 425 HA 0.02 -0.02 0.28 -0.75 4.76 4.28 1dnvA1 ASN 425 HB2 0.15 0.00 -0.13 -0.04 2.88 2.86 1dnvA1 ASN 425 HB3 0.13 -0.06 0.13 -0.04 2.79 2.95 1dnvA1 ASN 425 HD21 0.16 -0.18 -0.30 -0.04 7.03 6.67 1dnvA1 ASN 425 HD22 0.20 -0.03 -0.18 -0.04 7.74 7.69 1dnvA1 GLY 426 H 0.03 0.14 0.13 -0.55 8.43 8.19 1dnvA1 GLY 426 HA2 -0.00 0.06 -0.09 -0.51 4.01 3.46 1dnvA1 GLY 426 HA3 -0.02 0.19 0.36 -0.51 4.01 4.02 1dnvA1 LEU 427 H 0.06 0.31 0.17 -0.55 8.37 8.36 1dnvA1 LEU 427 HA 0.10 0.00 0.21 -0.75 4.35 3.90 1dnvA1 LEU 427 HB2 0.10 -0.01 -0.05 -0.04 1.64 1.63 1dnvA1 LEU 427 HB3 0.10 -0.11 0.21 -0.04 1.64 1.81 1dnvA1 LEU 427 HG 0.10 0.28 0.30 -0.04 1.64 2.28 1dnvA1 LEU 427 HD13 0.08 -0.04 0.03 -0.04 0.93 0.96 1dnvA1 LEU 427 HD23 0.08 -0.04 0.06 -0.04 0.89 0.95 1dnvA1 TYR 428 HA 0.03 0.15 0.42 -0.75 4.56 4.40 1dnvA1 TYR 428 HB2 0.04 0.15 0.50 -0.04 3.06 3.71 1dnvA1 TYR 428 HB3 0.04 -0.04 0.05 -0.04 2.98 3.00 1dnvA1 TYR 428 HD2 0.04 -0.00 -0.00 -0.04 7.15 7.14 1dnvA1 TYR 428 HE2 0.03 -0.03 0.01 -0.04 6.85 6.81 1dnvA1 GLY 429 H 0.16 0.17 -0.26 -0.55 8.43 7.96 1dnvA1 GLY 429 HA2 0.12 0.08 0.31 -0.51 4.01 4.00 1dnvA1 GLY 429 HA3 0.11 0.03 0.21 -0.51 4.01 3.85 1dnvA1 ASN 430 H 0.05 0.13 0.05 -0.55 8.53 8.21 1dnvA1 ASN 430 HA -0.06 0.22 0.84 -0.75 4.76 5.01 1dnvA1 ASN 430 HB2 -0.05 -0.03 0.02 -0.04 2.88 2.77 1dnvA1 ASN 430 HB3 -0.35 0.08 -0.31 -0.04 2.79 2.17 1dnvA1 ASN 430 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 1dnvA1 ASN 430 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.68 1dnvA1 GLY 431 H 0.10 0.29 -0.08 -0.55 8.43 8.19 1dnvA1 GLY 431 HA2 0.17 0.02 0.30 -0.51 4.01 3.99 1dnvA1 GLY 431 HA3 0.33 0.09 0.27 -0.51 4.01 4.19 1dnvA1 ALA 432 H 0.15 0.16 0.08 -0.55 8.40 8.25 1dnvA1 ALA 432 HA 0.27 -0.03 0.74 -0.75 4.34 4.57 1dnvA1 ALA 432 HB3 0.09 0.10 0.23 -0.04 1.41 1.79 1dnvA1 THR 433 H -0.04 0.37 -0.14 -0.55 8.28 7.92 1dnvA1 THR 433 HA -0.12 0.02 0.29 -0.75 4.39 3.83 1dnvA1 THR 433 HB -0.10 -0.00 0.11 -0.04 4.32 4.28 1dnvA1 THR 433 HG23 -0.02 0.07 -0.31 -0.04 1.22 0.92 1dnvA1 LEU 434 H -0.19 0.10 0.06 -0.55 8.37 7.80 1dnvA1 LEU 434 HA -0.63 0.41 1.62 -0.75 4.35 4.99 1dnvA1 LEU 434 HB2 -0.07 -0.06 -0.08 -0.04 1.64 1.39 1dnvA1 LEU 434 HB3 -0.08 -0.05 0.09 -0.04 1.64 1.56 1dnvA1 LEU 434 HG -0.04 0.04 -0.37 -0.04 1.64 1.23 1dnvA1 LEU 434 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 1dnvA1 LEU 434 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1dnvA1 GLY 435 H -0.36 0.28 0.12 -0.55 8.43 7.92 1dnvA1 GLY 435 HA2 -0.04 -0.08 0.13 -0.51 4.01 3.51 1dnvA1 GLY 435 HA3 -0.01 0.10 0.24 -0.51 4.01 3.84 1dnvA1 ASN 436 H 0.09 0.06 -0.02 -0.55 8.53 8.11 1dnvA1 ASN 436 HA 0.10 -0.08 0.11 -0.75 4.76 4.13 1dnvA1 ASN 436 HB2 -0.12 0.02 -0.15 -0.04 2.88 2.59 1dnvA1 ASN 436 HB3 -0.04 0.22 0.06 -0.04 2.79 2.98 1dnvA1 ASN 436 HD21 0.02 -0.01 -0.22 -0.04 7.03 6.78 1dnvA1 ASN 436 HD22 0.00 0.09 -0.09 -0.04 7.74 7.70