============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 22 1.040 39.484 54.589 113.467 -99.200 -91.000 TRP6 22 1.020 39.110 56.790 114.273 -99.200 -91.000 TYR 24 0.840 32.955 55.359 104.802 -99.200 -91.000 HIS 30 0.900 29.639 66.333 108.550 -99.200 -91.000 HIS 33 0.900 26.275 67.374 104.573 -99.200 -91.000 TYR 35 0.840 20.963 56.162 109.085 -99.200 -91.000 TYR 36 0.840 22.608 57.115 114.077 -99.200 -91.000 PHE 40 1.000 8.353 52.341 112.787 -99.200 -91.000 PHE 49 1.000 14.073 43.081 123.232 -99.200 -91.000 TRP 56 1.040 17.469 39.646 133.214 -99.200 -91.000 TRP6 56 1.020 19.035 41.423 133.280 -99.200 -91.000 TRP 61 1.040 14.485 46.096 143.719 -99.200 -91.000 TRP6 61 1.020 12.597 45.136 144.778 -99.200 -91.000 TYR 95 0.840 5.504 52.092 138.210 -99.200 -91.000 HIS 101 0.900 17.887 58.578 136.461 -99.200 -91.000 HIS 124 0.900 14.525 62.404 136.830 -99.200 -91.000 TRP 125 1.040 13.696 63.116 129.587 -99.200 -91.000 TRP6 125 1.020 12.918 61.411 128.157 -99.200 -91.000 HIS 126 0.900 20.316 62.070 133.412 -99.200 -91.000 PHE 129 1.000 26.743 54.716 132.068 -99.200 -91.000 TYR 144 0.840 26.003 52.849 123.430 -99.200 -91.000 PHE 145 1.000 28.727 48.299 124.145 -99.200 -91.000 HIS 151 0.900 38.814 51.745 116.034 -99.200 -91.000 TRP 160 1.040 48.024 41.252 112.835 -99.200 -91.000 TRP6 160 1.020 46.018 40.175 112.171 -99.200 -91.000 HIS 161 0.900 51.015 46.868 106.905 -99.200 -91.000 PHE 175 1.000 36.133 48.457 102.680 -99.200 -91.000 PHE 185 1.000 45.964 44.844 115.726 -99.200 -91.000 PHE 202 1.000 41.050 40.916 116.296 -99.200 -91.000 TRP 204 1.040 40.996 46.685 116.495 -99.200 -91.000 TRP6 204 1.020 41.649 48.720 117.501 -99.200 -91.000 TYR 229 0.840 23.917 40.006 112.958 -99.200 -91.000 HIS 231 0.900 32.293 38.101 116.556 -99.200 -91.000 PHE 240 1.000 32.156 49.524 107.348 -99.200 -91.000 HIS 246 0.900 11.850 45.194 103.395 -99.200 -91.000 TYR 248 0.840 22.601 42.010 106.643 -99.200 -91.000 HIS 254 0.900 23.521 55.779 97.340 -99.200 -91.000 HIS 263 0.900 28.954 39.584 112.861 -99.200 -91.000 PHE 266 1.000 27.293 40.209 122.150 -99.200 -91.000 HIS 281 0.900 26.728 37.511 135.711 -99.200 -91.000 PHE 289 1.000 18.027 37.603 128.454 -99.200 -91.000 PHE 330 1.000 20.071 41.616 116.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zkdA1 ILE 2 HA -0.01 -0.02 0.11 -0.75 4.18 3.50 1zkdA1 ILE 2 HB -0.02 -0.02 0.01 -0.04 1.89 1.83 1zkdA1 ILE 2 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.41 1zkdA1 ILE 2 HG13 -0.02 -0.00 -0.21 -0.04 1.21 0.93 1zkdA1 ILE 2 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.89 1zkdA1 ILE 2 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1zkdA1 ASP 3 H -0.03 0.18 0.05 -0.55 8.40 8.06 1zkdA1 ASP 3 HA -0.03 -0.00 0.43 -0.75 4.63 4.27 1zkdA1 ASP 3 HB2 -0.04 0.04 0.11 -0.04 2.71 2.78 1zkdA1 ASP 3 HB3 -0.04 -0.13 0.01 -0.04 2.70 2.49 1zkdA1 GLN 4 H -0.04 0.08 0.23 -0.55 8.47 8.19 1zkdA1 GLN 4 HA -0.00 0.11 0.37 -0.75 4.36 4.09 1zkdA1 GLN 4 HB2 -0.09 0.01 0.25 -0.04 2.15 2.28 1zkdA1 GLN 4 HB3 -0.06 -0.06 0.11 -0.04 2.02 1.97 1zkdA1 GLN 4 HG2 -0.07 0.01 0.08 -0.04 2.40 2.38 1zkdA1 GLN 4 HG3 -0.06 0.08 0.13 -0.04 2.39 2.49 1zkdA1 GLN 4 HE21 -0.26 -0.01 0.05 -0.04 6.97 6.71 1zkdA1 GLN 4 HE22 -0.16 0.06 0.06 -0.04 7.69 7.60 1zkdA1 THR 5 H -0.03 0.04 -0.20 -0.55 8.28 7.53 1zkdA1 THR 5 HA -0.02 0.28 0.73 -0.75 4.39 4.64 1zkdA1 THR 5 HB -0.03 -0.02 0.16 -0.04 4.32 4.38 1zkdA1 THR 5 HG23 0.08 0.02 -0.25 -0.04 1.22 1.03 1zkdA1 ALA 6 H -0.13 0.27 0.15 -0.55 8.40 8.14 1zkdA1 ALA 6 HA -0.19 0.12 0.46 -0.75 4.34 3.98 1zkdA1 ALA 6 HB3 -0.51 0.04 0.09 -0.04 1.41 1.00 1zkdA1 LEU 7 H -0.23 0.23 -0.07 -0.55 8.37 7.75 1zkdA1 LEU 7 HA -0.23 0.07 0.42 -0.75 4.35 3.85 1zkdA1 LEU 7 HB2 -0.09 0.11 0.02 -0.04 1.64 1.63 1zkdA1 LEU 7 HB3 -0.07 0.17 -0.11 -0.04 1.64 1.59 1zkdA1 LEU 7 HG -0.05 -0.06 -0.31 -0.04 1.64 1.18 1zkdA1 LEU 7 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1zkdA1 LEU 7 HD23 -0.04 0.02 -0.34 -0.04 0.89 0.48 1zkdA1 ALA 8 H -0.08 0.11 -0.38 -0.55 8.40 7.51 1zkdA1 ALA 8 HA -0.00 0.06 0.37 -0.75 4.34 4.02 1zkdA1 ALA 8 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 1zkdA1 THR 9 H -0.08 0.35 -0.33 -0.55 8.28 7.67 1zkdA1 THR 9 HA -0.04 0.03 0.39 -0.75 4.39 4.02 1zkdA1 THR 9 HB -0.08 0.18 0.13 -0.04 4.32 4.51 1zkdA1 THR 9 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1zkdA1 GLU 10 H -0.07 0.32 -0.20 -0.55 8.60 8.10 1zkdA1 GLU 10 HA 0.00 0.02 0.41 -0.75 4.29 3.97 1zkdA1 GLU 10 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1zkdA1 GLU 10 HB3 -0.02 0.14 0.18 -0.04 1.99 2.24 1zkdA1 GLU 10 HG2 0.20 -0.03 -0.03 -0.04 2.34 2.44 1zkdA1 GLU 10 HG3 0.08 0.01 -0.24 -0.04 2.34 2.15 1zkdA1 ILE 11 H -0.01 0.60 -0.12 -0.55 8.25 8.17 1zkdA1 ILE 11 HA 0.02 0.03 0.38 -0.75 4.18 3.85 1zkdA1 ILE 11 HB 0.03 0.08 0.14 -0.04 1.89 2.10 1zkdA1 ILE 11 HG12 0.04 -0.01 -0.03 -0.04 1.49 1.45 1zkdA1 ILE 11 HG13 0.02 0.13 0.00 -0.04 1.21 1.31 1zkdA1 ILE 11 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.78 1zkdA1 ILE 11 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.81 1zkdA1 LYS 12 H -0.01 0.61 -0.07 -0.55 8.42 8.40 1zkdA1 LYS 12 HA -0.02 -0.01 0.35 -0.75 4.32 3.89 1zkdA1 LYS 12 HB2 -0.02 0.11 0.13 -0.04 1.87 2.04 1zkdA1 LYS 12 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 1zkdA1 LYS 12 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 1zkdA1 LYS 12 HG3 -0.02 0.18 0.11 -0.04 1.46 1.69 1zkdA1 LYS 12 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.54 1zkdA1 LYS 12 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 1zkdA1 LYS 12 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 1zkdA1 LYS 12 HE3 -0.03 0.03 0.06 -0.04 2.99 3.01 1zkdA1 ARG 13 H -0.01 0.46 -0.31 -0.55 8.46 8.05 1zkdA1 ARG 13 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1zkdA1 ARG 13 HB2 -0.01 0.06 0.13 -0.04 1.90 2.04 1zkdA1 ARG 13 HB3 0.00 0.15 0.15 -0.04 1.80 2.06 1zkdA1 ARG 13 HG2 0.00 -0.02 -0.12 -0.04 1.67 1.50 1zkdA1 ARG 13 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 1zkdA1 ARG 13 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1zkdA1 ARG 13 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1zkdA1 LEU 14 H -0.00 0.50 -0.12 -0.55 8.37 8.20 1zkdA1 LEU 14 HA -0.00 -0.00 0.44 -0.75 4.35 4.03 1zkdA1 LEU 14 HB2 -0.01 0.14 0.15 -0.04 1.64 1.88 1zkdA1 LEU 14 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1zkdA1 LEU 14 HG 0.02 0.13 0.07 -0.04 1.64 1.81 1zkdA1 LEU 14 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 1zkdA1 LEU 14 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1zkdA1 ILE 15 H -0.02 0.38 -0.34 -0.55 8.25 7.72 1zkdA1 ILE 15 HA -0.03 0.31 0.54 -0.75 4.18 4.25 1zkdA1 ILE 15 HB -0.03 0.08 0.10 -0.04 1.89 2.00 1zkdA1 ILE 15 HG12 -0.05 0.03 -0.03 -0.04 1.49 1.41 1zkdA1 ILE 15 HG13 -0.03 0.21 -0.05 -0.04 1.21 1.30 1zkdA1 ILE 15 HG23 -0.03 -0.04 -0.26 -0.04 0.93 0.55 1zkdA1 ILE 15 HD13 -0.06 -0.06 -0.25 -0.04 0.88 0.47 1zkdA1 LYS 16 H -0.01 0.49 -0.03 -0.55 8.42 8.31 1zkdA1 LYS 16 HA -0.01 0.01 0.43 -0.75 4.32 3.99 1zkdA1 LYS 16 HB2 -0.01 0.09 0.15 -0.04 1.87 2.05 1zkdA1 LYS 16 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1zkdA1 LYS 16 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 1zkdA1 LYS 16 HG3 -0.02 0.21 0.12 -0.04 1.46 1.73 1zkdA1 LYS 16 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1zkdA1 LYS 16 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1zkdA1 LYS 16 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1zkdA1 LYS 16 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1zkdA1 ALA 17 H -0.01 0.30 -0.38 -0.55 8.40 7.77 1zkdA1 ALA 17 HA -0.00 0.06 0.57 -0.75 4.34 4.21 1zkdA1 ALA 17 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1zkdA1 ALA 18 H -0.01 0.59 0.03 -0.55 8.40 8.47 1zkdA1 ALA 18 HA -0.00 0.13 0.95 -0.75 4.34 4.67 1zkdA1 ALA 18 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1zkdA1 GLY 19 H -0.01 0.42 -0.04 -0.55 8.43 8.25 1zkdA1 GLY 19 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 1zkdA1 GLY 19 HA3 -0.01 0.10 0.78 -0.51 4.01 4.37 1zkdA1 PRO 20 HA -0.04 0.21 0.28 -0.51 4.44 4.38 1zkdA1 PRO 20 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.21 1zkdA1 PRO 20 HB3 -0.02 -0.03 -0.08 -0.04 2.02 1.85 1zkdA1 PRO 20 HG2 0.00 -0.00 0.01 -0.04 2.03 2.01 1zkdA1 PRO 20 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1zkdA1 PRO 20 HD2 -0.00 0.10 0.16 -0.04 3.68 3.90 1zkdA1 PRO 20 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 1zkdA1 PRO 22 HA -0.12 0.06 0.39 -0.51 4.44 4.26 1zkdA1 PRO 22 HB2 -0.48 -0.13 0.06 -0.04 2.28 1.69 1zkdA1 PRO 22 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1zkdA1 PRO 22 HG2 -1.21 -0.15 0.12 -0.04 2.03 0.75 1zkdA1 PRO 22 HG3 -0.25 0.05 0.10 -0.04 2.03 1.88 1zkdA1 PRO 22 HD2 -0.29 0.05 -0.26 -0.04 3.68 3.14 1zkdA1 PRO 22 HD3 -0.13 0.14 1.07 -0.04 3.65 4.69 1zkdA1 VAL 23 H -0.10 0.52 0.24 -0.55 8.24 8.36 1zkdA1 VAL 23 HA -0.11 0.01 0.35 -0.75 4.13 3.63 1zkdA1 VAL 23 HB -0.12 -0.04 0.18 -0.04 2.12 2.10 1zkdA1 VAL 23 HG13 -0.47 0.04 -0.13 -0.04 0.97 0.37 1zkdA1 VAL 23 HG23 0.10 0.01 -0.16 -0.04 0.95 0.87 1zkdA1 TRP 24 H -0.17 0.00 -0.08 -0.55 7.97 7.18 1zkdA1 TRP 24 HA -0.31 0.12 0.32 -0.75 4.62 4.00 1zkdA1 TRP 24 HB2 -0.59 0.02 -0.17 -0.04 3.23 2.45 1zkdA1 TRP 24 HB3 -0.98 0.02 -0.19 -0.04 3.23 2.04 1zkdA1 TRP 24 HD1 -0.53 -0.07 0.06 -0.04 7.22 6.64 1zkdA1 TRP 24 HE1 -0.07 0.01 0.01 -0.04 10.20 10.11 1zkdA1 TRP 24 HE3 -0.15 0.05 -0.38 -0.04 7.59 7.07 1zkdA1 TRP 24 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.40 1zkdA1 TRP 24 HZ3 -0.03 0.00 -0.05 -0.04 7.13 7.01 1zkdA1 TRP 24 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 1zkdA1 ARG 25 H -1.31 0.16 -0.31 -0.55 8.46 6.44 1zkdA1 ARG 25 HA -0.59 0.04 0.45 -0.75 4.34 3.49 1zkdA1 ARG 25 HB2 -1.86 -0.07 0.07 -0.04 1.90 0.00 1zkdA1 ARG 25 HB3 -0.71 0.18 0.10 -0.04 1.80 1.32 1zkdA1 ARG 25 HG2 -0.38 0.03 -0.07 -0.04 1.67 1.21 1zkdA1 ARG 25 HG3 -0.29 -0.04 -0.20 -0.04 1.67 1.10 1zkdA1 ARG 25 HD2 -0.41 0.01 0.05 -0.04 3.22 2.83 1zkdA1 ARG 25 HD3 -0.38 -0.00 -0.01 -0.04 3.22 2.78 1zkdA1 TYR 26 H -0.18 0.37 -0.11 -0.55 8.29 7.83 1zkdA1 TYR 26 HA -0.11 -0.02 0.28 -0.75 4.56 3.96 1zkdA1 TYR 26 HB2 -0.13 -0.04 0.04 -0.04 3.06 2.89 1zkdA1 TYR 26 HB3 -0.13 0.18 0.14 -0.04 2.98 3.14 1zkdA1 TYR 26 HD2 0.05 0.04 -0.00 -0.04 7.15 7.20 1zkdA1 TYR 26 HE2 0.06 0.03 -0.06 -0.04 6.85 6.84 1zkdA1 GLU 28 HA 0.06 -0.05 0.38 -0.75 4.29 3.92 1zkdA1 GLU 28 HB2 0.18 0.10 0.20 -0.04 2.09 2.53 1zkdA1 GLU 28 HB3 0.03 0.11 0.16 -0.04 1.99 2.26 1zkdA1 GLU 28 HG2 0.07 -0.06 -0.19 -0.04 2.34 2.12 1zkdA1 GLU 28 HG3 0.10 -0.03 0.06 -0.04 2.34 2.44 1zkdA1 LEU 29 H -0.07 0.68 -0.60 -0.55 8.37 7.83 1zkdA1 LEU 29 HA 0.02 -0.03 0.47 -0.75 4.35 4.06 1zkdA1 LEU 29 HB2 -0.09 0.15 0.13 -0.04 1.64 1.79 1zkdA1 LEU 29 HB3 0.03 -0.11 -0.04 -0.04 1.64 1.48 1zkdA1 LEU 29 HG -0.05 0.13 -0.00 -0.04 1.64 1.68 1zkdA1 LEU 29 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.79 1zkdA1 LEU 29 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1zkdA1 CYS 30 H -0.23 0.75 0.35 -0.55 8.50 8.82 1zkdA1 CYS 30 HA -0.11 -0.03 0.42 -0.75 4.58 4.11 1zkdA1 CYS 30 HB2 -0.26 0.11 0.06 -0.04 2.97 2.85 1zkdA1 CYS 30 HB3 -0.17 -0.03 0.07 -0.04 2.97 2.79 1zkdA1 LEU 31 H -0.01 0.20 -0.38 -0.55 8.37 7.64 1zkdA1 LEU 31 HA -0.01 0.04 0.99 -0.75 4.35 4.62 1zkdA1 LEU 31 HB2 0.12 0.11 0.13 -0.04 1.64 1.97 1zkdA1 LEU 31 HB3 0.29 -0.02 0.09 -0.04 1.64 1.96 1zkdA1 LEU 31 HG -0.00 -0.03 -0.05 -0.04 1.64 1.52 1zkdA1 LEU 31 HD13 0.13 0.04 0.05 -0.04 0.93 1.11 1zkdA1 LEU 31 HD23 -0.20 -0.06 0.05 -0.04 0.89 0.64 1zkdA1 GLY 32 H 0.08 0.73 0.16 -0.55 8.43 8.86 1zkdA1 GLY 32 HA2 0.17 0.13 0.88 -0.51 4.01 4.67 1zkdA1 GLY 32 HA3 0.10 0.04 0.36 -0.51 4.01 4.00 1zkdA1 HIS 33 H 0.15 0.44 0.03 -0.55 8.41 8.48 1zkdA1 HIS 33 HA 0.02 0.12 0.47 -0.75 4.63 4.48 1zkdA1 HIS 33 HB2 0.02 0.31 0.15 -0.04 3.26 3.70 1zkdA1 HIS 33 HB3 0.05 -0.19 0.04 -0.04 3.20 3.05 1zkdA1 HIS 33 HD2 0.04 0.05 -0.01 -0.04 6.97 7.00 1zkdA1 HIS 33 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 1zkdA1 PRO 34 HA 0.03 0.10 0.39 -0.51 4.44 4.46 1zkdA1 PRO 34 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 1zkdA1 PRO 34 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 1zkdA1 PRO 34 HG2 -0.09 0.01 0.11 -0.04 2.03 2.01 1zkdA1 PRO 34 HG3 -0.04 0.10 0.16 -0.04 2.03 2.22 1zkdA1 PRO 34 HD2 -0.51 0.02 0.22 -0.04 3.68 3.36 1zkdA1 PRO 34 HD3 -0.18 0.21 0.30 -0.04 3.65 3.93 1zkdA1 GLU 35 H 0.58 -0.14 -0.52 -0.55 8.60 7.97 1zkdA1 GLU 35 HA -0.11 0.28 1.00 -0.75 4.29 4.72 1zkdA1 GLU 35 HB2 0.02 -0.07 -0.02 -0.04 2.09 1.98 1zkdA1 GLU 35 HB3 -0.83 0.00 -0.11 -0.04 1.99 1.01 1zkdA1 GLU 35 HG2 -0.07 0.06 -0.06 -0.04 2.34 2.23 1zkdA1 GLU 35 HG3 -0.08 -0.03 -0.04 -0.04 2.34 2.15 1zkdA1 HIS 36 H -0.05 -0.10 -0.02 -0.55 8.41 7.69 1zkdA1 HIS 36 HA -0.06 0.31 0.93 -0.75 4.63 5.05 1zkdA1 HIS 36 HB2 -0.41 -0.04 0.00 -0.04 3.26 2.78 1zkdA1 HIS 36 HB3 -0.14 -0.05 0.15 -0.04 3.20 3.12 1zkdA1 HIS 36 HD2 -0.55 -0.00 -0.12 -0.04 6.97 6.25 1zkdA1 HIS 36 HE1 -0.05 0.02 -0.06 -0.04 7.75 7.62 1zkdA1 GLY 37 H 0.11 0.54 0.03 -0.55 8.43 8.56 1zkdA1 GLY 37 HA2 0.09 0.13 0.32 -0.51 4.01 4.03 1zkdA1 GLY 37 HA3 0.11 -0.02 0.07 -0.51 4.01 3.66 1zkdA1 TYR 38 H 0.07 0.29 0.44 -0.55 8.29 8.53 1zkdA1 TYR 38 HA -0.11 0.39 0.54 -0.75 4.56 4.63 1zkdA1 TYR 38 HB2 -0.19 0.04 0.08 -0.04 3.06 2.94 1zkdA1 TYR 38 HB3 -0.46 -0.11 0.23 -0.04 2.98 2.59 1zkdA1 TYR 38 HD2 -0.68 0.00 -0.25 -0.04 7.15 6.18 1zkdA1 TYR 38 HE2 -0.10 0.02 -0.11 -0.04 6.85 6.62 1zkdA1 TYR 39 H -0.02 0.35 0.01 -0.55 8.29 8.08 1zkdA1 TYR 39 HA -0.19 0.17 0.47 -0.75 4.56 4.26 1zkdA1 TYR 39 HB2 0.03 0.05 0.10 -0.04 3.06 3.19 1zkdA1 TYR 39 HB3 -0.00 -0.07 -0.02 -0.04 2.98 2.85 1zkdA1 TYR 39 HD2 0.04 0.09 -0.01 -0.04 7.15 7.23 1zkdA1 TYR 39 HE2 0.13 0.01 0.01 -0.04 6.85 6.96 1zkdA1 VAL 40 H 0.08 0.08 -0.29 -0.55 8.24 7.57 1zkdA1 VAL 40 HA 0.03 -0.04 0.30 -0.75 4.13 3.67 1zkdA1 VAL 40 HB 0.03 0.06 -0.19 -0.04 2.12 1.97 1zkdA1 VAL 40 HG13 -0.00 0.04 -0.14 -0.04 0.97 0.82 1zkdA1 VAL 40 HG23 0.06 -0.04 -0.12 -0.04 0.95 0.81 1zkdA1 THR 41 H -0.06 0.39 -0.69 -0.55 8.28 7.37 1zkdA1 THR 41 HA -0.05 0.06 0.85 -0.75 4.39 4.50 1zkdA1 THR 41 HB -0.03 -0.09 -0.01 -0.04 4.32 4.15 1zkdA1 THR 41 HG23 -0.02 -0.03 -0.21 -0.04 1.22 0.92 1zkdA1 ARG 42 H -0.09 0.10 -0.05 -0.55 8.46 7.87 1zkdA1 ARG 42 HA -0.12 -0.05 0.20 -0.75 4.34 3.61 1zkdA1 ARG 42 HB2 -0.07 -0.10 -0.09 -0.04 1.90 1.59 1zkdA1 ARG 42 HB3 -0.13 0.33 -0.09 -0.04 1.80 1.86 1zkdA1 ARG 42 HG2 -0.09 -0.05 0.08 -0.04 1.67 1.56 1zkdA1 ARG 42 HG3 -0.04 -0.07 0.04 -0.04 1.67 1.56 1zkdA1 ARG 42 HD2 -0.35 0.05 0.09 -0.04 3.22 2.97 1zkdA1 ARG 42 HD3 0.03 -0.08 0.06 -0.04 3.22 3.19 1zkdA1 PHE 51 HA 0.01 -0.07 0.13 -0.75 4.62 3.94 1zkdA1 PHE 51 HB2 0.00 0.00 -0.02 -0.04 3.15 3.09 1zkdA1 PHE 51 HB3 0.00 0.07 0.06 -0.04 3.06 3.15 1zkdA1 PHE 51 HD2 0.02 0.01 0.02 -0.04 7.28 7.28 1zkdA1 PHE 51 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 1zkdA1 PHE 51 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 1zkdA1 THR 52 H 0.03 0.18 0.11 -0.55 8.28 8.06 1zkdA1 THR 52 HA 0.02 0.18 0.63 -0.75 4.39 4.47 1zkdA1 THR 52 HB 0.03 -0.05 0.00 -0.04 4.32 4.26 1zkdA1 THR 52 HG23 0.01 0.00 0.02 -0.04 1.22 1.20 1zkdA1 THR 53 H 0.00 0.02 -0.07 -0.55 8.28 7.68 1zkdA1 THR 53 HA -0.06 0.10 0.41 -0.75 4.39 4.08 1zkdA1 THR 53 HB -0.03 -0.01 0.04 -0.04 4.32 4.28 1zkdA1 THR 53 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 1zkdA1 SER 54 H -0.34 0.10 0.12 -0.55 8.46 7.80 1zkdA1 SER 54 HA -0.34 0.15 0.35 -0.75 4.49 3.90 1zkdA1 SER 54 HB2 -1.67 -0.04 0.09 -0.04 3.95 2.28 1zkdA1 SER 54 HB3 -1.60 0.03 0.01 -0.04 3.93 2.32 1zkdA1 PRO 55 HA 0.11 0.24 0.46 -0.51 4.44 4.74 1zkdA1 PRO 55 HB2 0.11 -0.03 -0.06 -0.04 2.28 2.26 1zkdA1 PRO 55 HB3 0.24 0.00 0.01 -0.04 2.02 2.24 1zkdA1 PRO 55 HG2 0.03 0.01 -0.07 -0.04 2.03 1.96 1zkdA1 PRO 55 HG3 0.10 0.07 -0.03 -0.04 2.03 2.13 1zkdA1 PRO 55 HD2 -0.16 -0.05 -0.12 -0.04 3.68 3.31 1zkdA1 PRO 55 HD3 -0.23 0.12 0.03 -0.04 3.65 3.53 1zkdA1 GLU 56 H -0.00 0.16 -0.44 -0.55 8.60 7.77 1zkdA1 GLU 56 HA 0.11 0.04 0.45 -0.75 4.29 4.13 1zkdA1 GLU 56 HB2 0.09 0.11 -0.14 -0.04 2.09 2.11 1zkdA1 GLU 56 HB3 0.30 0.05 0.01 -0.04 1.99 2.30 1zkdA1 GLU 56 HG2 0.04 -0.11 -0.05 -0.04 2.34 2.18 1zkdA1 GLU 56 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1zkdA1 ILE 57 H -0.03 0.24 -0.35 -0.55 8.25 7.56 1zkdA1 ILE 57 HA 0.01 0.06 0.46 -0.75 4.18 3.96 1zkdA1 ILE 57 HB -0.09 0.08 0.12 -0.04 1.89 1.96 1zkdA1 ILE 57 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.37 1zkdA1 ILE 57 HG13 -0.03 0.15 -0.24 -0.04 1.21 1.05 1zkdA1 ILE 57 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1zkdA1 ILE 57 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.58 1zkdA1 SER 58 H 0.02 0.45 -0.11 -0.55 8.46 8.27 1zkdA1 SER 58 HA 0.03 0.06 0.50 -0.75 4.49 4.33 1zkdA1 SER 58 HB2 0.02 0.11 -0.13 -0.04 3.95 3.91 1zkdA1 SER 58 HB3 0.05 0.02 -0.06 -0.04 3.93 3.89 1zkdA1 GLN 59 H 0.05 0.15 0.06 -0.55 8.47 8.19 1zkdA1 GLN 59 HA 0.08 0.11 0.32 -0.75 4.36 4.11 1zkdA1 GLN 59 HB2 0.04 -0.01 0.12 -0.04 2.15 2.27 1zkdA1 GLN 59 HB3 0.04 0.05 0.10 -0.04 2.02 2.18 1zkdA1 GLN 59 HG2 0.04 -0.00 0.08 -0.04 2.40 2.48 1zkdA1 GLN 59 HG3 0.04 -0.01 0.04 -0.04 2.39 2.41 1zkdA1 GLN 59 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1zkdA1 GLN 59 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 1zkdA1 PHE 61 HA 0.03 -0.03 0.24 -0.75 4.62 4.10 1zkdA1 PHE 61 HB2 0.01 0.13 -0.05 -0.04 3.15 3.19 1zkdA1 PHE 61 HB3 0.03 -0.03 -0.14 -0.04 3.06 2.88 1zkdA1 PHE 61 HD2 0.03 0.02 -0.13 -0.04 7.28 7.15 1zkdA1 PHE 61 HE2 0.04 0.03 -0.07 -0.04 7.38 7.34 1zkdA1 PHE 61 HZ 0.04 -0.01 -0.06 -0.04 7.32 7.25 1zkdA1 GLY 62 H 0.22 0.33 -0.36 -0.55 8.43 8.07 1zkdA1 GLY 62 HA2 0.05 0.02 0.36 -0.51 4.01 3.93 1zkdA1 GLY 62 HA3 0.11 0.04 0.26 -0.51 4.01 3.90 1zkdA1 GLU 63 H 0.05 0.56 0.11 -0.55 8.60 8.78 1zkdA1 GLU 63 HA 0.03 0.12 0.29 -0.75 4.29 3.97 1zkdA1 GLU 63 HB2 0.02 -0.03 -0.09 -0.04 2.09 1.96 1zkdA1 GLU 63 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 1zkdA1 GLU 63 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 1zkdA1 GLU 63 HG3 0.04 0.41 0.12 -0.04 2.34 2.87 1zkdA1 LEU 64 H -0.01 0.21 -0.30 -0.55 8.37 7.73 1zkdA1 LEU 64 HA -0.00 0.08 0.39 -0.75 4.35 4.06 1zkdA1 LEU 64 HB2 -0.09 0.11 0.02 -0.04 1.64 1.64 1zkdA1 LEU 64 HB3 -0.08 0.00 -0.05 -0.04 1.64 1.47 1zkdA1 LEU 64 HG -0.00 -0.02 -0.11 -0.04 1.64 1.46 1zkdA1 LEU 64 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 1zkdA1 LEU 64 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1zkdA1 LEU 65 H -0.10 0.51 -0.22 -0.55 8.37 8.02 1zkdA1 LEU 65 HA 0.10 0.03 0.43 -0.75 4.35 4.16 1zkdA1 LEU 65 HB2 -0.05 0.09 0.03 -0.04 1.64 1.67 1zkdA1 LEU 65 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1zkdA1 LEU 65 HG -0.65 0.25 -0.05 -0.04 1.64 1.16 1zkdA1 LEU 65 HD13 -0.23 -0.02 -0.10 -0.04 0.93 0.54 1zkdA1 LEU 65 HD23 -0.22 -0.02 -0.11 -0.04 0.89 0.49 1zkdA1 GLY 66 H 0.04 0.38 -0.43 -0.55 8.43 7.87 1zkdA1 GLY 66 HA2 0.07 0.02 0.44 -0.51 4.01 4.03 1zkdA1 GLY 66 HA3 0.05 0.15 0.36 -0.51 4.01 4.05 1zkdA1 LEU 67 H 0.06 0.44 -0.11 -0.55 8.37 8.20 1zkdA1 LEU 67 HA 0.03 0.06 0.43 -0.75 4.35 4.12 1zkdA1 LEU 67 HB2 0.04 0.10 0.09 -0.04 1.64 1.83 1zkdA1 LEU 67 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1zkdA1 LEU 67 HG 0.02 0.18 -0.00 -0.04 1.64 1.80 1zkdA1 LEU 67 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1zkdA1 LEU 67 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1zkdA1 TRP 68 H 0.24 0.47 -0.25 -0.55 7.97 7.89 1zkdA1 TRP 68 HA -0.00 0.01 0.43 -0.75 4.62 4.30 1zkdA1 TRP 68 HB2 -0.03 0.07 0.06 -0.04 3.23 3.29 1zkdA1 TRP 68 HB3 0.05 0.08 0.09 -0.04 3.23 3.40 1zkdA1 TRP 68 HD1 -0.02 -0.00 -0.06 -0.04 7.22 7.10 1zkdA1 TRP 68 HE1 0.17 0.18 -0.05 -0.04 10.20 10.46 1zkdA1 TRP 68 HE3 0.07 0.10 -0.20 -0.04 7.59 7.52 1zkdA1 TRP 68 HZ2 0.03 -0.05 -0.14 -0.04 7.44 7.24 1zkdA1 TRP 68 HZ3 0.05 0.03 -0.19 -0.04 7.13 6.98 1zkdA1 TRP 68 HH2 0.03 0.03 -0.28 -0.04 7.19 6.92 1zkdA1 SER 69 H 0.23 0.53 -0.34 -0.55 8.46 8.33 1zkdA1 SER 69 HA -0.11 -0.03 0.35 -0.75 4.49 3.94 1zkdA1 SER 69 HB2 0.07 0.26 0.13 -0.04 3.95 4.36 1zkdA1 SER 69 HB3 0.04 -0.04 -0.02 -0.04 3.93 3.87 1zkdA1 ALA 70 H 0.01 0.32 -0.45 -0.55 8.40 7.73 1zkdA1 ALA 70 HA 0.05 0.05 0.41 -0.75 4.34 4.09 1zkdA1 ALA 70 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1zkdA1 SER 71 H -0.11 0.41 -0.22 -0.55 8.46 7.99 1zkdA1 SER 71 HA -0.05 0.01 0.42 -0.75 4.49 4.12 1zkdA1 SER 71 HB2 -0.14 -0.09 0.08 -0.04 3.95 3.76 1zkdA1 SER 71 HB3 -0.11 0.05 0.14 -0.04 3.93 3.97 1zkdA1 VAL 72 H -0.40 0.43 -0.27 -0.55 8.24 7.45 1zkdA1 VAL 72 HA -0.30 0.00 0.47 -0.75 4.13 3.55 1zkdA1 VAL 72 HB -0.31 0.19 0.12 -0.04 2.12 2.07 1zkdA1 VAL 72 HG13 -0.14 -0.00 -0.10 -0.04 0.97 0.69 1zkdA1 VAL 72 HG23 -1.22 0.02 -0.04 -0.04 0.95 -0.33 1zkdA1 TRP 73 H 0.11 0.50 -0.18 -0.55 7.97 7.85 1zkdA1 TRP 73 HA -0.08 0.05 0.33 -0.75 4.62 4.16 1zkdA1 TRP 73 HB2 -0.07 0.06 0.08 -0.04 3.23 3.26 1zkdA1 TRP 73 HB3 -0.08 0.19 0.17 -0.04 3.23 3.48 1zkdA1 TRP 73 HD1 -0.04 0.01 -0.07 -0.04 7.22 7.08 1zkdA1 TRP 73 HE1 -0.03 0.59 -0.23 -0.04 10.20 10.50 1zkdA1 TRP 73 HE3 -0.04 0.08 -0.03 -0.04 7.59 7.55 1zkdA1 TRP 73 HZ2 -0.02 0.09 -0.18 -0.04 7.44 7.29 1zkdA1 TRP 73 HZ3 -0.02 -0.06 -0.05 -0.04 7.13 6.96 1zkdA1 TRP 73 HH2 -0.01 -0.07 -0.10 -0.04 7.19 6.97 1zkdA1 LYS 74 H 0.06 0.42 -0.27 -0.55 8.42 8.08 1zkdA1 LYS 74 HA -0.46 0.01 0.45 -0.75 4.32 3.57 1zkdA1 LYS 74 HB2 -0.06 0.13 0.14 -0.04 1.87 2.03 1zkdA1 LYS 74 HB3 -0.12 -0.05 0.02 -0.04 1.79 1.59 1zkdA1 LYS 74 HG2 -0.15 -0.03 0.00 -0.04 1.46 1.24 1zkdA1 LYS 74 HG3 0.19 0.16 0.04 -0.04 1.46 1.81 1zkdA1 LYS 74 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 1zkdA1 LYS 74 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1zkdA1 LYS 74 HE2 0.12 -0.02 -0.03 -0.04 2.99 3.02 1zkdA1 LYS 74 HE3 0.20 0.03 -0.05 -0.04 2.99 3.12 1zkdA1 ALA 75 H -0.13 0.42 -0.15 -0.55 8.40 7.99 1zkdA1 ALA 75 HA -0.10 0.00 0.49 -0.75 4.34 3.98 1zkdA1 ALA 75 HB3 -0.11 -0.01 0.16 -0.04 1.41 1.41 1zkdA1 ALA 76 H -0.14 0.45 -0.40 -0.55 8.40 7.77 1zkdA1 ALA 76 HA -0.08 0.07 0.67 -0.75 4.34 4.25 1zkdA1 ALA 76 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.43 1zkdA1 ASP 77 H -0.20 0.33 -0.60 -0.55 8.40 7.38 1zkdA1 ASP 77 HA -0.22 0.01 0.27 -0.75 4.63 3.94 1zkdA1 ASP 77 HB2 -0.11 -0.05 -0.19 -0.04 2.71 2.33 1zkdA1 ASP 77 HB3 -0.12 0.21 0.18 -0.04 2.70 2.93 1zkdA1 GLU 78 H -0.59 0.45 -0.03 -0.55 8.60 7.88 1zkdA1 GLU 78 HA -1.92 0.06 0.20 -0.75 4.29 1.88 1zkdA1 GLU 78 HB2 -0.58 0.05 -0.09 -0.04 2.09 1.43 1zkdA1 GLU 78 HB3 -1.40 -0.02 -0.01 -0.04 1.99 0.52 1zkdA1 GLU 78 HG2 -1.87 -0.01 -0.16 -0.04 2.34 0.26 1zkdA1 GLU 78 HG3 -0.72 -0.02 -0.12 -0.04 2.34 1.44 1zkdA1 PRO 79 HA 0.01 0.00 0.46 -0.51 4.44 4.40 1zkdA1 PRO 79 HB2 0.09 0.15 0.01 -0.04 2.28 2.49 1zkdA1 PRO 79 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1zkdA1 PRO 79 HG2 0.34 -0.01 -0.12 -0.04 2.03 2.20 1zkdA1 PRO 79 HG3 0.10 -0.00 -0.01 -0.04 2.03 2.08 1zkdA1 PRO 79 HD2 -0.24 0.04 0.08 -0.04 3.68 3.51 1zkdA1 PRO 79 HD3 -0.13 0.30 -0.19 -0.04 3.65 3.59 1zkdA1 GLN 80 H 0.07 0.08 0.19 -0.55 8.47 8.25 1zkdA1 GLN 80 HA 0.18 0.09 0.41 -0.75 4.36 4.29 1zkdA1 GLN 80 HB2 0.05 -0.03 0.07 -0.04 2.15 2.20 1zkdA1 GLN 80 HB3 0.06 -0.01 0.11 -0.04 2.02 2.14 1zkdA1 GLN 80 HG2 0.07 0.06 0.06 -0.04 2.40 2.55 1zkdA1 GLN 80 HG3 0.04 -0.01 0.16 -0.04 2.39 2.54 1zkdA1 GLN 80 HE21 0.02 -0.06 0.02 -0.04 6.97 6.91 1zkdA1 GLN 80 HE22 0.03 0.03 0.03 -0.04 7.69 7.74 1zkdA1 THR 81 H 0.08 0.05 -0.28 -0.55 8.28 7.58 1zkdA1 THR 81 HA 0.03 0.39 0.88 -0.75 4.39 4.93 1zkdA1 THR 81 HB 0.02 -0.08 0.09 -0.04 4.32 4.31 1zkdA1 THR 81 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 1zkdA1 LEU 82 H 0.00 0.81 0.19 -0.55 8.37 8.83 1zkdA1 LEU 82 HA 0.07 0.24 0.87 -0.75 4.35 4.78 1zkdA1 LEU 82 HB2 0.20 0.04 -0.18 -0.04 1.64 1.66 1zkdA1 LEU 82 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.49 1zkdA1 LEU 82 HG 0.03 0.02 -0.46 -0.04 1.64 1.19 1zkdA1 LEU 82 HD13 0.14 0.02 -0.27 -0.04 0.93 0.79 1zkdA1 LEU 82 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.68 1zkdA1 ARG 83 H 0.04 0.73 0.19 -0.55 8.46 8.86 1zkdA1 ARG 83 HA 0.10 0.21 0.66 -0.75 4.34 4.55 1zkdA1 ARG 83 HB2 0.01 -0.06 0.05 -0.04 1.90 1.87 1zkdA1 ARG 83 HB3 0.07 -0.07 -0.09 -0.04 1.80 1.67 1zkdA1 ARG 83 HG2 -0.00 0.06 -0.20 -0.04 1.67 1.49 1zkdA1 ARG 83 HG3 -0.09 0.11 -0.31 -0.04 1.67 1.33 1zkdA1 ARG 83 HD2 -0.13 -0.06 -0.17 -0.04 3.22 2.82 1zkdA1 ARG 83 HD3 0.14 -0.03 -0.17 -0.04 3.22 3.12 1zkdA1 LEU 84 H 0.02 0.64 0.31 -0.55 8.37 8.79 1zkdA1 LEU 84 HA 0.04 0.16 0.90 -0.75 4.35 4.70 1zkdA1 LEU 84 HB2 -0.03 0.05 -0.02 -0.04 1.64 1.60 1zkdA1 LEU 84 HB3 -0.05 -0.04 0.18 -0.04 1.64 1.69 1zkdA1 LEU 84 HG 0.01 -0.07 -0.12 -0.04 1.64 1.42 1zkdA1 LEU 84 HD13 0.06 0.03 -0.03 -0.04 0.93 0.95 1zkdA1 LEU 84 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1zkdA1 ILE 85 H 0.08 0.57 0.24 -0.55 8.25 8.59 1zkdA1 ILE 85 HA 0.07 0.32 1.09 -0.75 4.18 4.92 1zkdA1 ILE 85 HB 0.12 -0.08 0.09 -0.04 1.89 1.97 1zkdA1 ILE 85 HG12 0.02 0.03 -0.15 -0.04 1.49 1.35 1zkdA1 ILE 85 HG13 0.06 -0.02 -0.34 -0.04 1.21 0.87 1zkdA1 ILE 85 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.84 1zkdA1 ILE 85 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.62 1zkdA1 GLU 86 H 0.05 0.51 0.35 -0.55 8.60 8.96 1zkdA1 GLU 86 HA 0.05 0.28 1.23 -0.75 4.29 5.09 1zkdA1 GLU 86 HB2 0.04 0.02 -0.08 -0.04 2.09 2.03 1zkdA1 GLU 86 HB3 0.04 -0.07 0.05 -0.04 1.99 1.97 1zkdA1 GLU 86 HG2 0.06 0.09 -0.29 -0.04 2.34 2.15 1zkdA1 GLU 86 HG3 0.07 -0.00 0.01 -0.04 2.34 2.38 1zkdA1 ILE 87 H -0.02 0.52 0.24 -0.55 8.25 8.45 1zkdA1 ILE 87 HA -0.05 0.08 0.84 -0.75 4.18 4.30 1zkdA1 ILE 87 HB -0.37 -0.03 0.19 -0.04 1.89 1.65 1zkdA1 ILE 87 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.31 1zkdA1 ILE 87 HG13 -0.05 0.04 -0.13 -0.04 1.21 1.02 1zkdA1 ILE 87 HG23 -0.84 -0.01 -0.05 -0.04 0.93 -0.02 1zkdA1 ILE 87 HD13 -0.48 -0.01 -0.08 -0.04 0.88 0.27 1zkdA1 GLY 88 H 0.03 0.46 0.27 -0.55 8.43 8.64 1zkdA1 GLY 88 HA2 0.06 -0.01 0.42 -0.51 4.01 3.98 1zkdA1 GLY 88 HA3 0.08 0.08 0.56 -0.51 4.01 4.22 1zkdA1 PRO 89 HA 0.09 0.10 0.33 -0.51 4.44 4.45 1zkdA1 PRO 89 HB2 0.18 0.08 -0.18 -0.04 2.28 2.32 1zkdA1 PRO 89 HB3 0.12 0.04 0.01 -0.04 2.02 2.15 1zkdA1 PRO 89 HG2 0.17 0.03 -0.13 -0.04 2.03 2.05 1zkdA1 PRO 89 HG3 0.08 0.09 -0.07 -0.04 2.03 2.08 1zkdA1 PRO 89 HD2 0.12 0.08 0.07 -0.04 3.68 3.90 1zkdA1 PRO 89 HD3 0.08 0.10 0.22 -0.04 3.65 4.01 1zkdA1 GLY 90 H 0.07 0.06 -0.45 -0.55 8.43 7.57 1zkdA1 GLY 90 HA2 0.04 0.05 0.28 -0.51 4.01 3.86 1zkdA1 GLY 90 HA3 0.05 0.01 0.40 -0.51 4.01 3.95 1zkdA1 ARG 91 H 0.05 0.08 0.27 -0.55 8.46 8.30 1zkdA1 ARG 91 HA 0.04 0.18 0.69 -0.75 4.34 4.51 1zkdA1 ARG 91 HB2 0.06 -0.09 0.05 -0.04 1.90 1.87 1zkdA1 ARG 91 HB3 0.06 0.05 0.07 -0.04 1.80 1.94 1zkdA1 ARG 91 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.60 1zkdA1 ARG 91 HG3 -0.04 -0.05 0.01 -0.04 1.67 1.55 1zkdA1 ARG 91 HD2 -0.16 0.04 -0.01 -0.04 3.22 3.04 1zkdA1 ARG 91 HD3 0.06 0.00 -0.00 -0.04 3.22 3.24 1zkdA1 GLY 92 H 0.09 0.57 0.06 -0.55 8.43 8.61 1zkdA1 GLY 92 HA2 0.12 0.02 0.29 -0.51 4.01 3.93 1zkdA1 GLY 92 HA3 0.15 0.17 0.60 -0.51 4.01 4.42 1zkdA1 THR 93 H 0.09 -0.06 -0.27 -0.55 8.28 7.49 1zkdA1 THR 93 HA 0.08 0.15 0.09 -0.75 4.39 3.96 1zkdA1 THR 93 HB 0.09 -0.06 -0.05 -0.04 4.32 4.26 1zkdA1 THR 93 HG23 0.09 0.02 -0.04 -0.04 1.22 1.25 1zkdA1 ALA 96 HA 0.06 -0.03 0.28 -0.75 4.34 3.89 1zkdA1 ALA 96 HB3 0.06 0.03 -0.36 -0.04 1.41 1.10 1zkdA1 ASP 97 H 0.07 0.58 0.78 -0.55 8.40 9.27 1zkdA1 ASP 97 HA 0.04 0.06 0.51 -0.75 4.63 4.49 1zkdA1 ASP 97 HB2 0.08 -0.09 0.12 -0.04 2.71 2.78 1zkdA1 ASP 97 HB3 0.06 0.03 0.09 -0.04 2.70 2.84 1zkdA1 ALA 98 H 0.06 0.20 -0.24 -0.55 8.40 7.88 1zkdA1 ALA 98 HA 0.04 0.13 0.30 -0.75 4.34 4.06 1zkdA1 ALA 98 HB3 0.05 0.01 -0.02 -0.04 1.41 1.42 1zkdA1 LEU 99 H 0.05 0.17 -0.34 -0.55 8.37 7.71 1zkdA1 LEU 99 HA 0.12 0.06 0.38 -0.75 4.35 4.16 1zkdA1 LEU 99 HB2 0.07 0.06 0.07 -0.04 1.64 1.79 1zkdA1 LEU 99 HB3 0.14 0.04 -0.07 -0.04 1.64 1.70 1zkdA1 LEU 99 HG 0.12 0.05 -0.01 -0.04 1.64 1.76 1zkdA1 LEU 99 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.82 1zkdA1 LEU 99 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1zkdA1 ARG 100 H 0.03 0.46 -0.25 -0.55 8.46 8.14 1zkdA1 ARG 100 HA -0.05 0.03 0.39 -0.75 4.34 3.96 1zkdA1 ARG 100 HB2 0.01 0.08 0.12 -0.04 1.90 2.07 1zkdA1 ARG 100 HB3 0.01 0.09 0.15 -0.04 1.80 2.01 1zkdA1 ARG 100 HG2 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1zkdA1 ARG 100 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 1zkdA1 ARG 100 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1zkdA1 ARG 100 HD3 0.00 0.01 -0.01 -0.04 3.22 3.17 1zkdA1 ALA 101 H 0.01 0.43 -0.23 -0.55 8.40 8.06 1zkdA1 ALA 101 HA -0.02 0.04 0.47 -0.75 4.34 4.07 1zkdA1 ALA 101 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1zkdA1 LEU 102 H 0.01 0.47 -0.16 -0.55 8.37 8.15 1zkdA1 LEU 102 HA -0.02 0.02 0.42 -0.75 4.35 4.03 1zkdA1 LEU 102 HB2 0.11 0.08 0.09 -0.04 1.64 1.88 1zkdA1 LEU 102 HB3 0.08 -0.03 -0.04 -0.04 1.64 1.61 1zkdA1 LEU 102 HG 0.02 0.01 -0.03 -0.04 1.64 1.59 1zkdA1 LEU 102 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.76 1zkdA1 LEU 102 HD23 -0.04 0.05 -0.07 -0.04 0.89 0.79 1zkdA1 ARG 103 H -0.14 0.44 -0.38 -0.55 8.46 7.82 1zkdA1 ARG 103 HA -0.96 0.01 0.30 -0.75 4.34 2.94 1zkdA1 ARG 103 HB2 -0.43 0.16 0.12 -0.04 1.90 1.71 1zkdA1 ARG 103 HB3 -0.26 0.09 0.00 -0.04 1.80 1.59 1zkdA1 ARG 103 HG2 -0.30 -0.05 -0.03 -0.04 1.67 1.24 1zkdA1 ARG 103 HG3 -0.78 -0.03 0.07 -0.04 1.67 0.88 1zkdA1 ARG 103 HD2 -0.27 -0.05 -0.02 -0.04 3.22 2.84 1zkdA1 ARG 103 HD3 -0.72 0.03 -0.03 -0.04 3.22 2.46 1zkdA1 VAL 104 H -0.11 0.31 -0.69 -0.55 8.24 7.21 1zkdA1 VAL 104 HA -0.08 0.02 0.40 -0.75 4.13 3.71 1zkdA1 VAL 104 HB -0.04 0.16 0.04 -0.04 2.12 2.23 1zkdA1 VAL 104 HG13 -0.03 -0.04 0.06 -0.04 0.97 0.92 1zkdA1 VAL 104 HG23 -0.05 0.00 0.04 -0.04 0.95 0.90 1zkdA1 LEU 105 H -0.07 0.61 -0.53 -0.55 8.37 7.83 1zkdA1 LEU 105 HA -0.03 0.14 0.84 -0.75 4.35 4.55 1zkdA1 LEU 105 HB2 -0.08 0.01 0.22 -0.04 1.64 1.75 1zkdA1 LEU 105 HB3 -0.04 -0.09 0.09 -0.04 1.64 1.56 1zkdA1 LEU 105 HG -0.03 0.04 -0.15 -0.04 1.64 1.45 1zkdA1 LEU 105 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 1zkdA1 LEU 105 HD23 -0.00 0.04 -0.15 -0.04 0.89 0.74 1zkdA1 PRO 106 HA 0.03 0.11 0.34 -0.51 4.44 4.40 1zkdA1 PRO 106 HB2 0.01 -0.07 0.08 -0.04 2.28 2.25 1zkdA1 PRO 106 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1zkdA1 PRO 106 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 1zkdA1 PRO 106 HG3 -0.03 0.12 0.04 -0.04 2.03 2.12 1zkdA1 PRO 106 HD2 -0.01 0.02 0.13 -0.04 3.68 3.78 1zkdA1 PRO 106 HD3 -0.03 0.42 -0.30 -0.04 3.65 3.69 1zkdA1 ILE 107 H 0.00 0.09 -0.14 -0.55 8.25 7.64 1zkdA1 ILE 107 HA 0.01 0.07 0.36 -0.75 4.18 3.87 1zkdA1 ILE 107 HB 0.06 -0.04 0.06 -0.04 1.89 1.92 1zkdA1 ILE 107 HG12 0.04 -0.06 0.06 -0.04 1.49 1.49 1zkdA1 ILE 107 HG13 0.09 0.02 0.01 -0.04 1.21 1.29 1zkdA1 ILE 107 HG23 0.16 0.02 -0.11 -0.04 0.93 0.96 1zkdA1 ILE 107 HD13 0.05 0.01 -0.01 -0.04 0.88 0.88 1zkdA1 LEU 108 H -0.23 0.10 -0.09 -0.55 8.37 7.60 1zkdA1 LEU 108 HA -0.81 0.11 0.40 -0.75 4.35 3.30 1zkdA1 LEU 108 HB2 -1.32 -0.05 0.06 -0.04 1.64 0.29 1zkdA1 LEU 108 HB3 -0.41 0.09 0.12 -0.04 1.64 1.40 1zkdA1 LEU 108 HG -0.43 0.03 -0.28 -0.04 1.64 0.91 1zkdA1 LEU 108 HD13 -1.63 -0.00 -0.06 -0.04 0.93 -0.80 1zkdA1 LEU 108 HD23 -0.32 -0.01 -0.03 -0.04 0.89 0.49 1zkdA1 TYR 109 H -0.03 0.54 -0.14 -0.55 8.29 8.10 1zkdA1 TYR 109 HA -0.16 -0.01 0.28 -0.75 4.56 3.92 1zkdA1 TYR 109 HB2 -0.10 0.16 -0.11 -0.04 3.06 2.97 1zkdA1 TYR 109 HB3 -0.09 0.05 -0.02 -0.04 2.98 2.89 1zkdA1 TYR 109 HD2 -0.07 -0.02 -0.20 -0.04 7.15 6.82 1zkdA1 TYR 109 HE2 -0.04 -0.05 -0.03 -0.04 6.85 6.69 1zkdA1 GLN 110 H -0.04 0.42 -0.32 -0.55 8.47 8.00 1zkdA1 GLN 110 HA -0.14 0.08 0.64 -0.75 4.36 4.19 1zkdA1 GLN 110 HB2 -0.02 0.09 0.08 -0.04 2.15 2.26 1zkdA1 GLN 110 HB3 -0.02 -0.08 0.15 -0.04 2.02 2.02 1zkdA1 GLN 110 HG2 0.06 0.30 0.09 -0.04 2.40 2.81 1zkdA1 GLN 110 HG3 0.03 -0.12 0.01 -0.04 2.39 2.27 1zkdA1 GLN 110 HE21 0.15 -0.04 -0.03 -0.04 6.97 7.01 1zkdA1 GLN 110 HE22 0.14 -0.01 -0.02 -0.04 7.69 7.76 1zkdA1 SER 111 H -0.18 0.37 -0.39 -0.55 8.46 7.71 1zkdA1 SER 111 HA -0.04 0.18 0.80 -0.75 4.49 4.67 1zkdA1 SER 111 HB2 -0.27 -0.01 0.05 -0.04 3.95 3.67 1zkdA1 SER 111 HB3 0.05 0.05 -0.02 -0.04 3.93 3.97 1zkdA1 LEU 112 H -0.23 0.20 -0.36 -0.55 8.37 7.44 1zkdA1 LEU 112 HA -0.13 0.22 0.80 -0.75 4.35 4.49 1zkdA1 LEU 112 HB2 -0.33 0.11 0.06 -0.04 1.64 1.43 1zkdA1 LEU 112 HB3 -0.19 -0.10 -0.03 -0.04 1.64 1.28 1zkdA1 LEU 112 HG -0.28 0.33 -0.00 -0.04 1.64 1.65 1zkdA1 LEU 112 HD13 -0.20 -0.03 -0.06 -0.04 0.93 0.59 1zkdA1 LEU 112 HD23 -0.19 -0.03 -0.14 -0.04 0.89 0.49 1zkdA1 SER 113 H -0.09 0.46 0.24 -0.55 8.46 8.52 1zkdA1 SER 113 HA -0.14 0.19 0.80 -0.75 4.49 4.60 1zkdA1 SER 113 HB2 -0.03 0.04 -0.13 -0.04 3.95 3.79 1zkdA1 SER 113 HB3 0.04 -0.03 0.02 -0.04 3.93 3.92 1zkdA1 VAL 114 H -0.23 0.74 0.34 -0.55 8.24 8.54 1zkdA1 VAL 114 HA -0.19 0.16 0.90 -0.75 4.13 4.24 1zkdA1 VAL 114 HB -0.25 -0.05 0.22 -0.04 2.12 2.01 1zkdA1 VAL 114 HG13 -0.18 -0.01 -0.04 -0.04 0.97 0.69 1zkdA1 VAL 114 HG23 -0.15 0.02 -0.01 -0.04 0.95 0.77 1zkdA1 HIS 115 H -0.07 0.67 0.30 -0.55 8.41 8.77 1zkdA1 HIS 115 HA -0.04 0.19 0.92 -0.75 4.63 4.95 1zkdA1 HIS 115 HB2 -0.06 -0.04 0.04 -0.04 3.26 3.16 1zkdA1 HIS 115 HB3 0.01 -0.06 -0.12 -0.04 3.20 2.99 1zkdA1 HIS 115 HD2 -0.08 -0.01 -0.18 -0.04 6.97 6.66 1zkdA1 HIS 115 HE1 -0.38 -0.05 -0.14 -0.04 7.75 7.14 1zkdA1 LEU 116 H -0.28 0.76 0.28 -0.55 8.37 8.59 1zkdA1 LEU 116 HA 0.01 0.13 1.03 -0.75 4.35 4.76 1zkdA1 LEU 116 HB2 -0.36 0.01 0.16 -0.04 1.64 1.41 1zkdA1 LEU 116 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 1zkdA1 LEU 116 HG -0.57 0.05 -0.05 -0.04 1.64 1.03 1zkdA1 LEU 116 HD13 -0.23 0.00 -0.05 -0.04 0.93 0.61 1zkdA1 LEU 116 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.62 1zkdA1 VAL 117 H 0.09 0.56 0.29 -0.55 8.24 8.64 1zkdA1 VAL 117 HA 0.20 0.18 0.70 -0.75 4.13 4.45 1zkdA1 VAL 117 HB 0.07 -0.10 0.21 -0.04 2.12 2.26 1zkdA1 VAL 117 HG13 0.11 -0.04 -0.39 -0.04 0.97 0.61 1zkdA1 VAL 117 HG23 0.12 0.02 -0.22 -0.04 0.95 0.83 1zkdA1 GLU 118 H 0.19 0.51 0.23 -0.55 8.60 8.99 1zkdA1 GLU 118 HA 0.10 -0.01 0.87 -0.75 4.29 4.49 1zkdA1 GLU 118 HB2 0.22 0.01 -0.25 -0.04 2.09 2.03 1zkdA1 GLU 118 HB3 0.24 0.05 0.02 -0.04 1.99 2.27 1zkdA1 GLU 118 HG2 0.09 0.03 -0.29 -0.04 2.34 2.13 1zkdA1 GLU 118 HG3 0.05 0.19 -0.26 -0.04 2.34 2.29 1zkdA1 ILE 119 H 0.05 0.07 0.15 -0.55 8.25 7.97 1zkdA1 ILE 119 HA 0.05 0.14 0.66 -0.75 4.18 4.28 1zkdA1 ILE 119 HB 0.02 -0.00 0.04 -0.04 1.89 1.92 1zkdA1 ILE 119 HG12 0.01 -0.05 0.18 -0.04 1.49 1.59 1zkdA1 ILE 119 HG13 -0.00 -0.03 0.06 -0.04 1.21 1.19 1zkdA1 ILE 119 HG23 0.05 0.00 0.09 -0.04 0.93 1.03 1zkdA1 ILE 119 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1zkdA1 ASN 120 H 0.01 -0.01 0.04 -0.55 8.53 8.02 1zkdA1 ASN 120 HA 0.00 0.15 0.45 -0.75 4.76 4.61 1zkdA1 ASN 120 HB2 -0.01 0.07 0.09 -0.04 2.88 2.99 1zkdA1 ASN 120 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.74 1zkdA1 ASN 120 HD21 0.00 0.08 0.01 -0.04 7.03 7.09 1zkdA1 ASN 120 HD22 0.02 0.06 -0.02 -0.04 7.74 7.75 1zkdA1 PRO 121 HA -0.06 0.22 0.62 -0.51 4.44 4.71 1zkdA1 PRO 121 HB2 -0.04 0.04 0.03 -0.04 2.28 2.27 1zkdA1 PRO 121 HB3 -0.03 0.11 0.11 -0.04 2.02 2.17 1zkdA1 PRO 121 HG2 -0.03 -0.21 0.23 -0.04 2.03 1.99 1zkdA1 PRO 121 HG3 -0.02 0.12 0.13 -0.04 2.03 2.22 1zkdA1 PRO 121 HD2 -0.01 0.10 0.26 -0.04 3.68 3.99 1zkdA1 PRO 121 HD3 -0.01 0.27 0.24 -0.04 3.65 4.11 1zkdA1 VAL 122 H -0.03 0.24 0.12 -0.55 8.24 8.01 1zkdA1 VAL 122 HA -0.06 0.10 0.44 -0.75 4.13 3.85 1zkdA1 VAL 122 HB -0.03 0.04 0.14 -0.04 2.12 2.22 1zkdA1 VAL 122 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.90 1zkdA1 VAL 122 HG23 -0.03 0.01 0.00 -0.04 0.95 0.90 1zkdA1 LEU 123 H -0.03 0.05 -0.43 -0.55 8.37 7.41 1zkdA1 LEU 123 HA -0.02 0.11 0.42 -0.75 4.35 4.11 1zkdA1 LEU 123 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.56 1zkdA1 LEU 123 HB3 -0.00 0.04 -0.11 -0.04 1.64 1.52 1zkdA1 LEU 123 HG 0.03 0.22 0.00 -0.04 1.64 1.84 1zkdA1 LEU 123 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1zkdA1 LEU 123 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 1zkdA1 ARG 124 H -0.07 0.15 -0.57 -0.55 8.46 7.41 1zkdA1 ARG 124 HA -0.15 0.05 0.36 -0.75 4.34 3.85 1zkdA1 ARG 124 HB2 -0.07 0.20 0.07 -0.04 1.90 2.06 1zkdA1 ARG 124 HB3 -0.17 0.14 0.16 -0.04 1.80 1.89 1zkdA1 ARG 124 HG2 -0.73 -0.05 -0.13 -0.04 1.67 0.73 1zkdA1 ARG 124 HG3 -0.27 -0.03 0.01 -0.04 1.67 1.34 1zkdA1 ARG 124 HD2 -0.20 -0.04 -0.05 -0.04 3.22 2.89 1zkdA1 ARG 124 HD3 -0.19 -0.05 -0.06 -0.04 3.22 2.89 1zkdA1 GLN 125 H -0.15 0.24 -0.38 -0.55 8.47 7.63 1zkdA1 GLN 125 HA -0.28 0.08 0.49 -0.75 4.36 3.90 1zkdA1 GLN 125 HB2 -0.09 0.11 0.18 -0.04 2.15 2.30 1zkdA1 GLN 125 HB3 -0.11 -0.03 0.00 -0.04 2.02 1.84 1zkdA1 GLN 125 HG2 -0.16 -0.01 -0.03 -0.04 2.40 2.17 1zkdA1 GLN 125 HG3 -0.12 0.30 -0.01 -0.04 2.39 2.51 1zkdA1 GLN 125 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.82 1zkdA1 GLN 125 HE22 -0.07 -0.07 -0.29 -0.04 7.69 7.23 1zkdA1 LYS 126 H -0.08 0.46 -0.03 -0.55 8.42 8.22 1zkdA1 LYS 126 HA -0.03 0.01 0.43 -0.75 4.32 3.97 1zkdA1 LYS 126 HB2 -0.02 0.00 0.14 -0.04 1.87 1.96 1zkdA1 LYS 126 HB3 -0.00 0.11 0.10 -0.04 1.79 1.95 1zkdA1 LYS 126 HG2 0.02 -0.05 0.08 -0.04 1.46 1.46 1zkdA1 LYS 126 HG3 0.02 -0.03 0.02 -0.04 1.46 1.44 1zkdA1 LYS 126 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1zkdA1 LYS 126 HD3 0.04 0.07 -0.43 -0.04 1.68 1.33 1zkdA1 LYS 126 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 1zkdA1 LYS 126 HE3 0.07 0.03 -0.05 -0.04 2.99 3.00 1zkdA1 GLN 127 H -0.07 0.30 -0.46 -0.55 8.47 7.70 1zkdA1 GLN 127 HA 0.14 0.19 0.34 -0.75 4.36 4.28 1zkdA1 GLN 127 HB2 -0.08 0.11 -0.01 -0.04 2.15 2.12 1zkdA1 GLN 127 HB3 0.67 -0.04 -0.13 -0.04 2.02 2.48 1zkdA1 GLN 127 HG2 0.21 -0.11 -0.60 -0.04 2.40 1.86 1zkdA1 GLN 127 HG3 0.10 0.11 -0.19 -0.04 2.39 2.37 1zkdA1 GLN 127 HE21 0.13 -0.23 -0.22 -0.04 6.97 6.61 1zkdA1 GLN 127 HE22 0.08 0.51 -0.11 -0.04 7.69 8.13 1zkdA1 GLN 128 H -0.31 0.27 -0.44 -0.55 8.47 7.45 1zkdA1 GLN 128 HA 0.15 0.07 0.39 -0.75 4.36 4.22 1zkdA1 GLN 128 HB2 -0.31 0.12 0.20 -0.04 2.15 2.12 1zkdA1 GLN 128 HB3 -0.19 -0.07 -0.01 -0.04 2.02 1.72 1zkdA1 GLN 128 HG2 -0.88 -0.03 -0.02 -0.04 2.40 1.43 1zkdA1 GLN 128 HG3 -1.77 0.19 0.04 -0.04 2.39 0.82 1zkdA1 GLN 128 HE21 -0.46 -0.07 -0.06 -0.04 6.97 6.33 1zkdA1 GLN 128 HE22 -1.30 -0.01 -0.05 -0.04 7.69 6.29 1zkdA1 THR 129 H -0.04 0.40 -0.15 -0.55 8.28 7.94 1zkdA1 THR 129 HA 0.01 0.06 0.50 -0.75 4.39 4.20 1zkdA1 THR 129 HB 0.00 -0.06 0.05 -0.04 4.32 4.28 1zkdA1 THR 129 HG23 -0.04 0.08 0.02 -0.04 1.22 1.24 1zkdA1 LEU 130 H 0.06 0.48 -0.16 -0.55 8.37 8.20 1zkdA1 LEU 130 HA 0.05 0.01 0.46 -0.75 4.35 4.12 1zkdA1 LEU 130 HB2 0.06 0.00 0.09 -0.04 1.64 1.75 1zkdA1 LEU 130 HB3 0.10 0.13 0.09 -0.04 1.64 1.92 1zkdA1 LEU 130 HG 0.07 0.01 -0.21 -0.04 1.64 1.47 1zkdA1 LEU 130 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1zkdA1 LEU 130 HD23 0.08 0.00 -0.27 -0.04 0.89 0.66 1zkdA1 LEU 131 H 0.15 0.39 -0.28 -0.55 8.37 8.09 1zkdA1 LEU 131 HA 0.08 0.11 0.80 -0.75 4.35 4.59 1zkdA1 LEU 131 HB2 0.25 0.12 0.05 -0.04 1.64 2.01 1zkdA1 LEU 131 HB3 0.08 -0.06 0.14 -0.04 1.64 1.76 1zkdA1 LEU 131 HG 0.15 -0.04 -0.10 -0.04 1.64 1.60 1zkdA1 LEU 131 HD13 0.14 0.01 0.01 -0.04 0.93 1.05 1zkdA1 LEU 131 HD23 0.06 0.03 -0.01 -0.04 0.89 0.94 1zkdA1 ALA 132 H 0.08 0.19 -0.56 -0.55 8.40 7.56 1zkdA1 ALA 132 HA 0.08 0.06 0.38 -0.75 4.34 4.11 1zkdA1 ALA 132 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 1zkdA1 GLY 133 H 0.05 0.08 -0.47 -0.55 8.43 7.54 1zkdA1 GLY 133 HA2 0.03 0.03 0.41 -0.51 4.01 3.96 1zkdA1 GLY 133 HA3 0.03 -0.04 0.23 -0.51 4.01 3.71 1zkdA1 ILE 134 H 0.04 0.39 -0.19 -0.55 8.25 7.95 1zkdA1 ILE 134 HA 0.04 0.06 0.74 -0.75 4.18 4.27 1zkdA1 ILE 134 HB 0.06 -0.09 0.03 -0.04 1.89 1.86 1zkdA1 ILE 134 HG12 -0.04 0.36 -0.15 -0.04 1.49 1.62 1zkdA1 ILE 134 HG13 0.07 -0.10 0.08 -0.04 1.21 1.22 1zkdA1 ILE 134 HG23 0.01 0.06 0.01 -0.04 0.93 0.97 1zkdA1 ILE 134 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1zkdA1 ARG 135 H 0.00 0.09 0.18 -0.55 8.46 8.17 1zkdA1 ARG 135 HA -0.04 0.13 0.71 -0.75 4.34 4.38 1zkdA1 ARG 135 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1zkdA1 ARG 135 HB3 -0.03 0.04 0.07 -0.04 1.80 1.84 1zkdA1 ARG 135 HG2 -0.03 -0.06 0.11 -0.04 1.67 1.66 1zkdA1 ARG 135 HG3 -0.02 -0.00 0.11 -0.04 1.67 1.72 1zkdA1 ARG 135 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 1zkdA1 ARG 135 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1zkdA1 ASN 136 H -0.07 0.08 0.18 -0.55 8.53 8.17 1zkdA1 ASN 136 HA 0.02 -0.02 0.35 -0.75 4.76 4.36 1zkdA1 ASN 136 HB2 -0.13 0.27 0.09 -0.04 2.88 3.07 1zkdA1 ASN 136 HB3 -0.07 -0.01 0.36 -0.04 2.79 3.03 1zkdA1 ASN 136 HD21 -0.05 -0.05 -0.01 -0.04 7.03 6.87 1zkdA1 ASN 136 HD22 -0.11 0.08 -0.11 -0.04 7.74 7.56 1zkdA1 ILE 137 H -0.26 0.14 -0.03 -0.55 8.25 7.55 1zkdA1 ILE 137 HA -0.26 0.22 1.03 -0.75 4.18 4.41 1zkdA1 ILE 137 HB -0.18 0.04 -0.18 -0.04 1.89 1.53 1zkdA1 ILE 137 HG12 -0.85 -0.02 -0.33 -0.04 1.49 0.25 1zkdA1 ILE 137 HG13 -0.50 -0.05 -0.04 -0.04 1.21 0.59 1zkdA1 ILE 137 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.79 1zkdA1 ILE 137 HD13 -0.23 -0.00 -0.08 -0.04 0.88 0.52 1zkdA1 HIS 138 H -0.33 0.69 0.30 -0.55 8.41 8.53 1zkdA1 HIS 138 HA -0.29 0.16 0.96 -0.75 4.63 4.70 1zkdA1 HIS 138 HB2 0.11 0.03 0.00 -0.04 3.26 3.36 1zkdA1 HIS 138 HB3 -0.15 -0.03 0.07 -0.04 3.20 3.05 1zkdA1 HIS 138 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.89 1zkdA1 HIS 138 HE1 -0.08 -0.03 -0.17 -0.04 7.75 7.42 1zkdA1 TRP 139 H 0.03 0.20 0.20 -0.55 7.97 7.85 1zkdA1 TRP 139 HA 0.01 0.37 1.05 -0.75 4.62 5.30 1zkdA1 TRP 139 HB2 -0.07 -0.05 0.04 -0.04 3.23 3.11 1zkdA1 TRP 139 HB3 -0.02 0.04 0.09 -0.04 3.23 3.30 1zkdA1 TRP 139 HD1 -0.08 -0.02 0.02 -0.04 7.22 7.10 1zkdA1 TRP 139 HE1 -0.07 0.08 -0.12 -0.04 10.20 10.05 1zkdA1 TRP 139 HE3 0.01 0.00 -0.03 -0.04 7.59 7.53 1zkdA1 TRP 139 HZ2 -0.03 0.06 -0.19 -0.04 7.44 7.24 1zkdA1 TRP 139 HZ3 0.02 -0.06 -0.13 -0.04 7.13 6.92 1zkdA1 TRP 139 HH2 0.00 0.12 -0.43 -0.04 7.19 6.85 1zkdA1 HIS 140 H 0.25 0.51 0.29 -0.55 8.41 8.92 1zkdA1 HIS 140 HA 0.12 0.15 0.85 -0.75 4.63 4.99 1zkdA1 HIS 140 HB2 0.06 -0.03 -0.20 -0.04 3.26 3.05 1zkdA1 HIS 140 HB3 0.03 -0.08 -0.06 -0.04 3.20 3.05 1zkdA1 HIS 140 HD2 0.08 -0.03 -0.48 -0.04 6.97 6.50 1zkdA1 HIS 140 HE1 -0.03 0.04 -0.10 -0.04 7.75 7.61 1zkdA1 ASP 141 H 0.14 0.16 0.13 -0.55 8.40 8.28 1zkdA1 ASP 141 HA 0.10 0.21 0.38 -0.75 4.63 4.56 1zkdA1 ASP 141 HB2 0.08 -0.05 0.11 -0.04 2.71 2.80 1zkdA1 ASP 141 HB3 0.06 -0.00 0.01 -0.04 2.70 2.72 1zkdA1 SER 142 H 0.11 0.13 -0.07 -0.55 8.46 8.08 1zkdA1 SER 142 HA 0.10 0.23 0.70 -0.75 4.49 4.76 1zkdA1 SER 142 HB2 0.08 -0.04 0.07 -0.04 3.95 4.03 1zkdA1 SER 142 HB3 0.07 0.12 -0.21 -0.04 3.93 3.87 1zkdA1 PHE 143 H 0.19 0.19 0.08 -0.55 8.34 8.24 1zkdA1 PHE 143 HA -0.07 0.12 0.29 -0.75 4.62 4.21 1zkdA1 PHE 143 HB2 -0.07 -0.01 0.08 -0.04 3.15 3.10 1zkdA1 PHE 143 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.97 1zkdA1 PHE 143 HD2 -0.06 -0.04 -0.14 -0.04 7.28 7.01 1zkdA1 PHE 143 HE2 -0.03 0.08 -0.17 -0.04 7.38 7.22 1zkdA1 PHE 143 HZ -0.01 0.06 -0.06 -0.04 7.32 7.26 1zkdA1 GLU 144 H 0.08 -0.03 -0.34 -0.55 8.60 7.77 1zkdA1 GLU 144 HA -0.13 0.16 0.32 -0.75 4.29 3.89 1zkdA1 GLU 144 HB2 0.04 -0.12 -0.01 -0.04 2.09 1.96 1zkdA1 GLU 144 HB3 -0.01 0.06 -0.15 -0.04 1.99 1.84 1zkdA1 GLU 144 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.28 1zkdA1 GLU 144 HG3 -0.01 0.08 0.00 -0.04 2.34 2.38 1zkdA1 ASP 145 H -0.05 0.22 -0.37 -0.55 8.40 7.64 1zkdA1 ASP 145 HA -0.06 0.09 0.42 -0.75 4.63 4.33 1zkdA1 ASP 145 HB2 0.08 0.03 0.06 -0.04 2.71 2.84 1zkdA1 ASP 145 HB3 0.19 0.04 0.03 -0.04 2.70 2.92 1zkdA1 VAL 146 H -0.40 0.20 -0.39 -0.55 8.24 7.10 1zkdA1 VAL 146 HA -1.07 0.01 0.30 -0.75 4.13 2.62 1zkdA1 VAL 146 HB -0.58 0.08 0.02 -0.04 2.12 1.60 1zkdA1 VAL 146 HG13 -0.60 0.06 -0.17 -0.04 0.97 0.22 1zkdA1 VAL 146 HG23 -0.44 -0.05 -0.10 -0.04 0.95 0.33 1zkdA1 PRO 147 HA -0.19 -0.04 0.38 -0.51 4.44 4.08 1zkdA1 PRO 147 HB2 -0.28 0.07 -0.04 -0.04 2.28 2.00 1zkdA1 PRO 147 HB3 -0.14 -0.03 0.08 -0.04 2.02 1.88 1zkdA1 PRO 147 HG2 -0.16 -0.00 0.02 -0.04 2.03 1.84 1zkdA1 PRO 147 HG3 -0.12 0.02 0.07 -0.04 2.03 1.96 1zkdA1 PRO 147 HD2 -0.92 0.06 0.09 -0.04 3.68 2.87 1zkdA1 PRO 147 HD3 -0.39 0.16 0.19 -0.04 3.65 3.56 1zkdA1 GLU 148 H -0.13 -0.02 0.13 -0.55 8.60 8.03 1zkdA1 GLU 148 HA -0.14 0.17 0.47 -0.75 4.29 4.03 1zkdA1 GLU 148 HB2 -0.07 -0.05 0.03 -0.04 2.09 1.97 1zkdA1 GLU 148 HB3 -0.07 -0.02 0.10 -0.04 1.99 1.96 1zkdA1 GLU 148 HG2 -0.10 0.06 -0.00 -0.04 2.34 2.26 1zkdA1 GLU 148 HG3 -0.10 -0.05 0.07 -0.04 2.34 2.22 1zkdA1 GLY 149 H -0.06 0.08 0.11 -0.55 8.43 8.01 1zkdA1 GLY 149 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.82 1zkdA1 GLY 149 HA3 -0.03 0.20 0.81 -0.51 4.01 4.48 1zkdA1 PRO 150 HA 0.01 0.15 0.24 -0.51 4.44 4.34 1zkdA1 PRO 150 HB2 0.05 0.03 0.10 -0.04 2.28 2.42 1zkdA1 PRO 150 HB3 0.02 -0.06 0.08 -0.04 2.02 2.03 1zkdA1 PRO 150 HG2 0.01 -0.04 0.17 -0.04 2.03 2.13 1zkdA1 PRO 150 HG3 0.00 0.18 0.24 -0.04 2.03 2.40 1zkdA1 PRO 150 HD2 0.01 0.17 0.27 -0.04 3.68 4.09 1zkdA1 PRO 150 HD3 -0.00 0.01 0.28 -0.04 3.65 3.90 1zkdA1 ALA 151 H 0.04 0.43 0.18 -0.55 8.40 8.50 1zkdA1 ALA 151 HA 0.05 0.14 0.80 -0.75 4.34 4.57 1zkdA1 ALA 151 HB3 0.03 0.01 -0.09 -0.04 1.41 1.31 1zkdA1 VAL 152 H 0.07 0.74 0.36 -0.55 8.24 8.86 1zkdA1 VAL 152 HA 0.11 0.20 0.96 -0.75 4.13 4.65 1zkdA1 VAL 152 HB 0.15 -0.06 0.03 -0.04 2.12 2.20 1zkdA1 VAL 152 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 1zkdA1 VAL 152 HG23 0.05 -0.02 0.08 -0.04 0.95 1.02 1zkdA1 ILE 153 H 0.17 0.62 0.39 -0.55 8.25 8.88 1zkdA1 ILE 153 HA 0.12 0.34 1.12 -0.75 4.18 5.01 1zkdA1 ILE 153 HB 0.13 -0.11 0.15 -0.04 1.89 2.03 1zkdA1 ILE 153 HG12 0.21 0.03 -0.12 -0.04 1.49 1.57 1zkdA1 ILE 153 HG13 0.14 -0.00 -0.30 -0.04 1.21 1.01 1zkdA1 ILE 153 HG23 0.09 -0.02 -0.19 -0.04 0.93 0.77 1zkdA1 ILE 153 HD13 0.27 -0.00 -0.12 -0.04 0.88 0.99 1zkdA1 LEU 154 H 0.10 0.78 0.41 -0.55 8.37 9.11 1zkdA1 LEU 154 HA 0.09 0.16 1.04 -0.75 4.35 4.88 1zkdA1 LEU 154 HB2 0.09 -0.01 0.15 -0.04 1.64 1.82 1zkdA1 LEU 154 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 1zkdA1 LEU 154 HG 0.13 0.09 -0.18 -0.04 1.64 1.64 1zkdA1 LEU 154 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.86 1zkdA1 LEU 154 HD23 0.20 0.02 -0.17 -0.04 0.89 0.90 1zkdA1 ALA 155 H 0.08 0.69 0.31 -0.55 8.40 8.93 1zkdA1 ALA 155 HA 0.05 0.26 1.00 -0.75 4.34 4.90 1zkdA1 ALA 155 HB3 0.10 -0.03 0.08 -0.04 1.41 1.52 1zkdA1 ASN 156 H 0.14 0.34 0.09 -0.55 8.53 8.55 1zkdA1 ASN 156 HA 0.22 0.15 1.00 -0.75 4.76 5.37 1zkdA1 ASN 156 HB2 0.26 -0.01 0.03 -0.04 2.88 3.13 1zkdA1 ASN 156 HB3 0.19 0.06 0.16 -0.04 2.79 3.15 1zkdA1 ASN 156 HD21 -0.01 -0.11 -0.02 -0.04 7.03 6.85 1zkdA1 ASN 156 HD22 0.11 0.03 -0.05 -0.04 7.74 7.79 1zkdA1 GLU 157 H 0.24 0.79 0.44 -0.55 8.60 9.53 1zkdA1 GLU 157 HA 0.19 -0.07 0.45 -0.75 4.29 4.10 1zkdA1 GLU 157 HB2 0.17 0.23 -0.02 -0.04 2.09 2.44 1zkdA1 GLU 157 HB3 0.17 0.00 0.25 -0.04 1.99 2.36 1zkdA1 GLU 157 HG2 0.39 -0.06 0.10 -0.04 2.34 2.72 1zkdA1 GLU 157 HG3 0.32 -0.04 -0.11 -0.04 2.34 2.47 1zkdA1 TYR 158 H 0.27 0.10 -0.34 -0.55 8.29 7.77 1zkdA1 TYR 158 HA -0.03 0.22 0.55 -0.75 4.56 4.54 1zkdA1 TYR 158 HB2 -0.03 0.17 -0.04 -0.04 3.06 3.12 1zkdA1 TYR 158 HB3 -0.06 -0.08 0.02 -0.04 2.98 2.82 1zkdA1 TYR 158 HD2 -0.63 0.01 -0.11 -0.04 7.15 6.38 1zkdA1 TYR 158 HE2 -0.41 -0.03 -0.07 -0.04 6.85 6.30 1zkdA1 PHE 159 H 0.31 0.08 -0.00 -0.55 8.34 8.17 1zkdA1 PHE 159 HA -0.27 0.12 0.41 -0.75 4.62 4.12 1zkdA1 PHE 159 HB2 -0.11 -0.02 0.01 -0.04 3.15 3.00 1zkdA1 PHE 159 HB3 -0.16 0.05 -0.05 -0.04 3.06 2.86 1zkdA1 PHE 159 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 1zkdA1 PHE 159 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.23 1zkdA1 PHE 159 HZ -0.00 0.01 -0.21 -0.04 7.32 7.08 1zkdA1 ASP 160 H 0.07 0.00 -0.36 -0.55 8.40 7.57 1zkdA1 ASP 160 HA 0.02 0.20 0.38 -0.75 4.63 4.48 1zkdA1 ASP 160 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 1zkdA1 ASP 160 HB3 0.02 -0.12 0.12 -0.04 2.70 2.68 1zkdA1 VAL 161 H -0.05 0.21 -0.47 -0.55 8.24 7.37 1zkdA1 VAL 161 HA 0.04 0.27 0.91 -0.75 4.13 4.59 1zkdA1 VAL 161 HB 0.15 -0.06 0.17 -0.04 2.12 2.34 1zkdA1 VAL 161 HG13 0.13 0.02 -0.01 -0.04 0.97 1.07 1zkdA1 VAL 161 HG23 -0.06 0.00 -0.00 -0.04 0.95 0.84 1zkdA1 LEU 162 H -0.11 0.29 -0.30 -0.55 8.37 7.70 1zkdA1 LEU 162 HA -0.11 0.06 0.61 -0.75 4.35 4.17 1zkdA1 LEU 162 HB2 -0.11 0.11 0.10 -0.04 1.64 1.70 1zkdA1 LEU 162 HB3 -0.11 -0.01 0.05 -0.04 1.64 1.52 1zkdA1 LEU 162 HG -0.58 0.12 0.03 -0.04 1.64 1.16 1zkdA1 LEU 162 HD13 -0.40 -0.04 -0.01 -0.04 0.93 0.44 1zkdA1 LEU 162 HD23 -0.34 -0.01 0.00 -0.04 0.89 0.50 1zkdA1 PRO 163 HA 0.02 0.03 0.38 -0.51 4.44 4.36 1zkdA1 PRO 163 HB2 0.12 -0.13 0.09 -0.04 2.28 2.32 1zkdA1 PRO 163 HB3 0.16 0.37 0.20 -0.04 2.02 2.71 1zkdA1 PRO 163 HG2 0.12 -0.05 0.14 -0.04 2.03 2.20 1zkdA1 PRO 163 HG3 0.08 0.11 0.19 -0.04 2.03 2.37 1zkdA1 PRO 163 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.83 1zkdA1 PRO 163 HD3 -0.01 0.15 0.30 -0.04 3.65 4.05 1zkdA1 ILE 164 H -0.08 0.12 0.12 -0.55 8.25 7.86 1zkdA1 ILE 164 HA -0.07 0.18 0.74 -0.75 4.18 4.28 1zkdA1 ILE 164 HB -0.05 0.12 -0.01 -0.04 1.89 1.90 1zkdA1 ILE 164 HG12 -0.08 -0.13 -0.09 -0.04 1.49 1.16 1zkdA1 ILE 164 HG13 -0.15 0.10 -0.13 -0.04 1.21 0.99 1zkdA1 ILE 164 HG23 -0.31 -0.04 -0.10 -0.04 0.93 0.44 1zkdA1 ILE 164 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.69 1zkdA1 HIS 165 H -0.26 0.70 0.41 -0.55 8.41 8.72 1zkdA1 HIS 165 HA -0.20 -0.01 0.87 -0.75 4.63 4.52 1zkdA1 HIS 165 HB2 -2.23 0.15 0.12 -0.04 3.26 1.26 1zkdA1 HIS 165 HB3 -1.33 -0.05 0.01 -0.04 3.20 1.78 1zkdA1 HIS 165 HD2 -0.71 -0.02 -0.02 -0.04 6.97 6.17 1zkdA1 HIS 165 HE1 -0.61 0.05 -0.03 -0.04 7.75 7.12 1zkdA1 GLN 166 H -0.02 0.15 0.28 -0.55 8.47 8.34 1zkdA1 GLN 166 HA 0.11 0.41 1.11 -0.75 4.36 5.23 1zkdA1 GLN 166 HB2 -0.01 -0.08 0.07 -0.04 2.15 2.09 1zkdA1 GLN 166 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 1zkdA1 GLN 166 HG2 -0.07 0.09 -0.21 -0.04 2.40 2.18 1zkdA1 GLN 166 HG3 -0.15 -0.01 -0.44 -0.04 2.39 1.75 1zkdA1 GLN 166 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.89 1zkdA1 GLN 166 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 1zkdA1 ALA 167 H 0.32 0.58 0.36 -0.55 8.40 9.12 1zkdA1 ALA 167 HA 0.18 0.14 0.86 -0.75 4.34 4.78 1zkdA1 ALA 167 HB3 0.09 -0.01 -0.17 -0.04 1.41 1.28 1zkdA1 ILE 168 H 0.21 0.64 0.26 -0.55 8.25 8.80 1zkdA1 ILE 168 HA 0.22 0.36 1.09 -0.75 4.18 5.10 1zkdA1 ILE 168 HB 0.03 -0.00 0.07 -0.04 1.89 1.95 1zkdA1 ILE 168 HG12 0.06 0.07 -0.16 -0.04 1.49 1.42 1zkdA1 ILE 168 HG13 0.08 -0.12 -0.30 -0.04 1.21 0.82 1zkdA1 ILE 168 HG23 -0.05 0.03 -0.19 -0.04 0.93 0.68 1zkdA1 ILE 168 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 1zkdA1 LYS 169 H -0.24 0.54 0.20 -0.55 8.42 8.37 1zkdA1 LYS 169 HA -0.97 0.08 0.50 -0.75 4.32 3.18 1zkdA1 LYS 169 HB2 -1.64 0.00 0.03 -0.04 1.87 0.23 1zkdA1 LYS 169 HB3 -0.52 -0.08 0.09 -0.04 1.79 1.24 1zkdA1 LYS 169 HG2 -1.38 -0.07 -0.10 -0.04 1.46 -0.12 1zkdA1 LYS 169 HG3 -0.79 0.15 -0.17 -0.04 1.46 0.61 1zkdA1 LYS 169 HD2 -0.30 -0.12 -0.66 -0.04 1.69 0.56 1zkdA1 LYS 169 HD3 -0.38 -0.01 -0.51 -0.04 1.68 0.73 1zkdA1 LYS 169 HE2 -0.18 0.32 -0.08 -0.04 2.99 3.01 1zkdA1 LYS 169 HE3 -0.16 -0.13 -0.16 -0.04 2.99 2.50 1zkdA1 ARG 170 H -0.35 0.69 0.37 -0.55 8.46 8.62 1zkdA1 ARG 170 HA -0.19 0.12 0.86 -0.75 4.34 4.37 1zkdA1 ARG 170 HB2 -0.23 0.07 0.06 -0.04 1.90 1.76 1zkdA1 ARG 170 HB3 -0.21 -0.13 0.18 -0.04 1.80 1.59 1zkdA1 ARG 170 HG2 -0.22 0.01 -0.11 -0.04 1.67 1.31 1zkdA1 ARG 170 HG3 -0.25 0.10 -0.35 -0.04 1.67 1.13 1zkdA1 ARG 170 HD2 -0.43 0.00 -0.08 -0.04 3.22 2.67 1zkdA1 ARG 170 HD3 -1.34 0.03 -0.08 -0.04 3.22 1.78 1zkdA1 GLU 171 H -0.11 0.15 0.18 -0.55 8.60 8.28 1zkdA1 GLU 171 HA -0.08 0.13 0.43 -0.75 4.29 4.01 1zkdA1 GLU 171 HB2 -0.04 -0.02 0.10 -0.04 2.09 2.10 1zkdA1 GLU 171 HB3 -0.03 0.04 0.08 -0.04 1.99 2.04 1zkdA1 GLU 171 HG2 -0.07 -0.04 0.15 -0.04 2.34 2.34 1zkdA1 GLU 171 HG3 -0.04 0.02 0.07 -0.04 2.34 2.34 1zkdA1 THR 172 H -0.02 0.02 -0.16 -0.55 8.28 7.58 1zkdA1 THR 172 HA 0.03 0.13 0.52 -0.75 4.39 4.32 1zkdA1 THR 172 HB 0.13 0.03 0.09 -0.04 4.32 4.52 1zkdA1 THR 172 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 1zkdA1 GLY 173 H -0.04 0.33 -0.50 -0.55 8.43 7.68 1zkdA1 GLY 173 HA2 -0.02 0.08 0.25 -0.51 4.01 3.82 1zkdA1 GLY 173 HA3 0.11 0.21 0.92 -0.51 4.01 4.73 1zkdA1 TRP 174 H 0.39 0.18 0.14 -0.55 7.97 8.13 1zkdA1 TRP 174 HA 0.08 0.34 0.82 -0.75 4.62 5.10 1zkdA1 TRP 174 HB2 -0.18 -0.06 0.10 -0.04 3.23 3.04 1zkdA1 TRP 174 HB3 -0.28 -0.01 -0.17 -0.04 3.23 2.73 1zkdA1 TRP 174 HD1 0.15 -0.06 0.00 -0.04 7.22 7.28 1zkdA1 TRP 174 HE1 0.05 0.09 -0.06 -0.04 10.20 10.25 1zkdA1 TRP 174 HE3 0.11 -0.07 -0.51 -0.04 7.59 7.08 1zkdA1 TRP 174 HZ2 0.01 0.24 -0.08 -0.04 7.44 7.57 1zkdA1 TRP 174 HZ3 0.21 -0.01 -0.22 -0.04 7.13 7.06 1zkdA1 TRP 174 HH2 0.10 -0.01 -0.14 -0.04 7.19 7.10 1zkdA1 HIS 175 H 0.27 0.61 0.27 -0.55 8.41 9.01 1zkdA1 HIS 175 HA 0.04 0.12 0.90 -0.75 4.63 4.93 1zkdA1 HIS 175 HB2 0.02 -0.04 0.04 -0.04 3.26 3.24 1zkdA1 HIS 175 HB3 0.03 0.07 -0.11 -0.04 3.20 3.14 1zkdA1 HIS 175 HD2 -0.01 -0.04 -0.70 -0.04 6.97 6.18 1zkdA1 HIS 175 HE1 0.00 0.13 -0.06 -0.04 7.75 7.78 1zkdA1 GLU 176 H 0.09 0.18 0.16 -0.55 8.60 8.48 1zkdA1 GLU 176 HA 0.13 0.11 0.60 -0.75 4.29 4.38 1zkdA1 GLU 176 HB2 0.16 -0.01 0.15 -0.04 2.09 2.35 1zkdA1 GLU 176 HB3 0.11 -0.03 0.13 -0.04 1.99 2.16 1zkdA1 GLU 176 HG2 0.10 0.03 -0.18 -0.04 2.34 2.25 1zkdA1 GLU 176 HG3 0.16 0.10 0.24 -0.04 2.34 2.80 1zkdA1 ARG 177 H 0.11 0.64 0.41 -0.55 8.46 9.07 1zkdA1 ARG 177 HA 0.07 0.20 0.77 -0.75 4.34 4.62 1zkdA1 ARG 177 HB2 0.06 -0.04 -0.07 -0.04 1.90 1.80 1zkdA1 ARG 177 HB3 0.03 -0.11 0.09 -0.04 1.80 1.77 1zkdA1 ARG 177 HG2 0.07 0.07 0.09 -0.04 1.67 1.87 1zkdA1 ARG 177 HG3 0.00 0.04 0.03 -0.04 1.67 1.70 1zkdA1 ARG 177 HD2 -0.10 -0.03 -0.08 -0.04 3.22 2.98 1zkdA1 ARG 177 HD3 -0.18 -0.04 -0.04 -0.04 3.22 2.92 1zkdA1 VAL 178 H 0.07 0.70 0.23 -0.55 8.24 8.69 1zkdA1 VAL 178 HA -0.02 0.02 0.95 -0.75 4.13 4.33 1zkdA1 VAL 178 HB -0.03 -0.01 0.01 -0.04 2.12 2.05 1zkdA1 VAL 178 HG13 0.01 0.03 -0.43 -0.04 0.97 0.53 1zkdA1 VAL 178 HG23 0.02 -0.00 -0.46 -0.04 0.95 0.47 1zkdA1 ILE 179 H -0.09 0.23 0.17 -0.55 8.25 8.01 1zkdA1 ILE 179 HA -0.17 0.27 0.98 -0.75 4.18 4.51 1zkdA1 ILE 179 HB -0.16 0.01 0.08 -0.04 1.89 1.78 1zkdA1 ILE 179 HG12 -0.17 -0.10 -0.22 -0.04 1.49 0.95 1zkdA1 ILE 179 HG13 -0.52 0.03 -0.06 -0.04 1.21 0.62 1zkdA1 ILE 179 HG23 -0.33 0.01 -0.09 -0.04 0.93 0.49 1zkdA1 ILE 179 HD13 -0.40 0.03 -0.19 -0.04 0.88 0.28 1zkdA1 GLU 180 H -0.12 0.71 0.29 -0.55 8.60 8.93 1zkdA1 GLU 180 HA -0.06 0.19 0.75 -0.75 4.29 4.42 1zkdA1 GLU 180 HB2 -0.04 0.01 -0.21 -0.04 2.09 1.81 1zkdA1 GLU 180 HB3 -0.03 0.00 0.02 -0.04 1.99 1.94 1zkdA1 GLU 180 HG2 -0.02 0.06 -0.09 -0.04 2.34 2.24 1zkdA1 GLU 180 HG3 -0.03 -0.11 -0.61 -0.04 2.34 1.55 1zkdA1 ILE 181 H -0.04 0.21 0.08 -0.55 8.25 7.95 1zkdA1 ILE 181 HA -0.06 0.19 0.79 -0.75 4.18 4.35 1zkdA1 ILE 181 HB -0.03 -0.00 0.09 -0.04 1.89 1.91 1zkdA1 ILE 181 HG12 -0.05 0.03 -0.17 -0.04 1.49 1.26 1zkdA1 ILE 181 HG13 -0.04 -0.10 -0.19 -0.04 1.21 0.83 1zkdA1 ILE 181 HG23 -0.04 0.07 -0.18 -0.04 0.93 0.74 1zkdA1 ILE 181 HD13 -0.03 0.02 -0.00 -0.04 0.88 0.83 1zkdA1 GLY 182 H -0.06 0.91 0.16 -0.55 8.43 8.89 1zkdA1 GLY 182 HA2 -0.03 0.12 0.41 -0.51 4.01 3.99 1zkdA1 GLY 182 HA3 -0.04 -0.03 0.31 -0.51 4.01 3.74 1zkdA1 ALA 183 H -0.02 0.13 0.14 -0.55 8.40 8.10 1zkdA1 ALA 183 HA -0.02 0.16 0.43 -0.75 4.34 4.16 1zkdA1 ALA 183 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1zkdA1 SER 184 H -0.03 0.04 -0.07 -0.55 8.46 7.86 1zkdA1 SER 184 HA -0.02 0.19 0.51 -0.75 4.49 4.41 1zkdA1 SER 184 HB2 -0.03 -0.07 0.03 -0.04 3.95 3.84 1zkdA1 SER 184 HB3 -0.03 0.07 0.13 -0.04 3.93 4.06 1zkdA1 GLY 185 H -0.03 0.33 -0.92 -0.55 8.43 7.27 1zkdA1 GLY 185 HA2 -0.03 0.09 0.18 -0.51 4.01 3.74 1zkdA1 GLY 185 HA3 -0.03 0.12 0.47 -0.51 4.01 4.06 1zkdA1 GLU 186 H -0.04 -0.11 -0.36 -0.55 8.60 7.54 1zkdA1 GLU 186 HA -0.06 0.18 0.69 -0.75 4.29 4.34 1zkdA1 GLU 186 HB2 -0.07 0.04 0.08 -0.04 2.09 2.09 1zkdA1 GLU 186 HB3 -0.05 0.03 -0.06 -0.04 1.99 1.87 1zkdA1 GLU 186 HG2 -0.07 0.13 -0.46 -0.04 2.34 1.89 1zkdA1 GLU 186 HG3 -0.06 0.04 -0.07 -0.04 2.34 2.21 1zkdA1 LEU 187 H -0.10 0.12 0.18 -0.55 8.37 8.03 1zkdA1 LEU 187 HA -0.13 0.27 0.64 -0.75 4.35 4.38 1zkdA1 LEU 187 HB2 -0.15 0.01 0.21 -0.04 1.64 1.68 1zkdA1 LEU 187 HB3 -0.30 -0.00 -0.01 -0.04 1.64 1.29 1zkdA1 LEU 187 HG -0.16 0.03 -0.01 -0.04 1.64 1.45 1zkdA1 LEU 187 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 1zkdA1 LEU 187 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1zkdA1 VAL 188 H -0.17 0.64 0.35 -0.55 8.24 8.51 1zkdA1 VAL 188 HA -0.21 0.13 0.79 -0.75 4.13 4.09 1zkdA1 VAL 188 HB -0.03 0.04 0.04 -0.04 2.12 2.13 1zkdA1 VAL 188 HG13 -0.06 -0.00 -0.28 -0.04 0.97 0.58 1zkdA1 VAL 188 HG23 -0.05 0.00 -0.37 -0.04 0.95 0.49 1zkdA1 PHE 189 H 0.03 0.11 0.16 -0.55 8.34 8.09 1zkdA1 PHE 189 HA -0.07 0.22 0.80 -0.75 4.62 4.82 1zkdA1 PHE 189 HB2 -0.03 -0.05 0.15 -0.04 3.15 3.19 1zkdA1 PHE 189 HB3 -0.02 0.06 0.01 -0.04 3.06 3.08 1zkdA1 PHE 189 HD2 -0.03 0.05 0.02 -0.04 7.28 7.28 1zkdA1 PHE 189 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.35 1zkdA1 PHE 189 HZ 0.30 0.04 -0.05 -0.04 7.32 7.56 1zkdA1 GLY 190 H 0.13 0.83 0.37 -0.55 8.43 9.22 1zkdA1 GLY 190 HA2 0.05 0.18 0.79 -0.51 4.01 4.51 1zkdA1 GLY 190 HA3 0.03 0.01 0.16 -0.51 4.01 3.69 1zkdA1 VAL 191 H 0.02 0.23 0.12 -0.55 8.24 8.06 1zkdA1 VAL 191 HA 0.05 0.18 1.01 -0.75 4.13 4.62 1zkdA1 VAL 191 HB -0.02 0.00 0.02 -0.04 2.12 2.09 1zkdA1 VAL 191 HG13 -0.01 0.07 -0.10 -0.04 0.97 0.90 1zkdA1 VAL 191 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.69 1zkdA1 ALA 192 H 0.11 0.61 0.10 -0.55 8.40 8.67 1zkdA1 ALA 192 HA 0.07 0.00 0.35 -0.75 4.34 4.00 1zkdA1 ALA 192 HB3 0.09 -0.03 0.08 -0.04 1.41 1.51 1zkdA1 ALA 193 H 0.06 0.08 0.16 -0.55 8.40 8.16 1zkdA1 ALA 193 HA 0.10 0.10 0.44 -0.75 4.34 4.22 1zkdA1 ALA 193 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1zkdA1 ASP 194 H 0.01 0.03 0.01 -0.55 8.40 7.91 1zkdA1 ASP 194 HA -0.09 0.23 0.84 -0.75 4.63 4.86 1zkdA1 ASP 194 HB2 -0.03 -0.05 0.04 -0.04 2.71 2.62 1zkdA1 ASP 194 HB3 -0.06 0.11 0.04 -0.04 2.70 2.76 1zkdA1 PRO 195 HA -0.54 0.06 0.37 -0.51 4.44 3.81 1zkdA1 PRO 195 HB2 -0.05 0.06 -0.09 -0.04 2.28 2.16 1zkdA1 PRO 195 HB3 -0.30 -0.07 -0.38 -0.04 2.02 1.24 1zkdA1 PRO 195 HG2 -0.08 -0.00 -0.04 -0.04 2.03 1.87 1zkdA1 PRO 195 HG3 -0.03 0.18 -0.00 -0.04 2.03 2.13 1zkdA1 PRO 195 HD2 -0.12 0.04 0.17 -0.04 3.68 3.73 1zkdA1 PRO 195 HD3 -0.26 0.15 0.08 -0.04 3.65 3.57 1zkdA1 ILE 196 H -0.04 0.71 0.35 -0.55 8.25 8.71 1zkdA1 ILE 196 HA 0.02 0.09 0.51 -0.75 4.18 4.05 1zkdA1 ILE 196 HB 0.04 -0.11 0.08 -0.04 1.89 1.86 1zkdA1 ILE 196 HG12 -0.10 0.31 0.16 -0.04 1.49 1.81 1zkdA1 ILE 196 HG13 -0.28 -0.04 -0.05 -0.04 1.21 0.80 1zkdA1 ILE 196 HG23 0.14 -0.01 -0.08 -0.04 0.93 0.94 1zkdA1 ILE 196 HD13 0.07 -0.01 0.02 -0.04 0.88 0.91 1zkdA1 PRO 197 HA 0.03 0.11 0.34 -0.51 4.44 4.40 1zkdA1 PRO 197 HB2 0.03 -0.18 0.18 -0.04 2.28 2.27 1zkdA1 PRO 197 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1zkdA1 PRO 197 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1zkdA1 PRO 197 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 1zkdA1 PRO 197 HD2 0.06 0.05 0.16 -0.04 3.68 3.90 1zkdA1 PRO 197 HD3 0.03 0.26 0.28 -0.04 3.65 4.18 1zkdA1 GLY 198 H 0.02 0.15 -0.01 -0.55 8.43 8.05 1zkdA1 GLY 198 HA2 0.02 0.18 0.71 -0.51 4.01 4.42 1zkdA1 GLY 198 HA3 -0.02 0.05 0.36 -0.51 4.01 3.89 1zkdA1 PHE 199 H 0.16 0.54 -0.51 -0.55 8.34 7.98 1zkdA1 PHE 199 HA -0.23 0.10 0.35 -0.75 4.62 4.08 1zkdA1 PHE 199 HB2 -0.04 0.04 -0.04 -0.04 3.15 3.07 1zkdA1 PHE 199 HB3 -0.04 0.00 0.06 -0.04 3.06 3.04 1zkdA1 PHE 199 HD2 -0.67 -0.00 -0.16 -0.04 7.28 6.41 1zkdA1 PHE 199 HE2 -1.01 0.01 -0.17 -0.04 7.38 6.17 1zkdA1 PHE 199 HZ -0.08 0.03 -0.20 -0.04 7.32 7.02 1zkdA1 GLU 200 H 0.10 0.20 -0.01 -0.55 8.60 8.34 1zkdA1 GLU 200 HA -0.26 0.07 0.32 -0.75 4.29 3.67 1zkdA1 GLU 200 HB2 0.05 -0.01 0.03 -0.04 2.09 2.13 1zkdA1 GLU 200 HB3 0.03 0.07 0.01 -0.04 1.99 2.05 1zkdA1 GLU 200 HG2 0.45 0.04 0.03 -0.04 2.34 2.82 1zkdA1 GLU 200 HG3 0.39 -0.07 0.09 -0.04 2.34 2.70 1zkdA1 ALA 201 H -0.13 0.08 -0.68 -0.55 8.40 7.12 1zkdA1 ALA 201 HA -0.12 0.11 0.41 -0.75 4.34 3.98 1zkdA1 ALA 201 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 1zkdA1 LEU 202 H -0.42 0.47 -0.37 -0.55 8.37 7.51 1zkdA1 LEU 202 HA -0.27 0.18 0.83 -0.75 4.35 4.34 1zkdA1 LEU 202 HB2 -0.39 -0.06 0.09 -0.04 1.64 1.24 1zkdA1 LEU 202 HB3 -0.33 -0.03 -0.04 -0.04 1.64 1.20 1zkdA1 LEU 202 HG -0.90 0.46 0.12 -0.04 1.64 1.28 1zkdA1 LEU 202 HD13 -1.07 -0.03 -0.26 -0.04 0.93 -0.48 1zkdA1 LEU 202 HD23 -0.50 -0.03 -0.06 -0.04 0.89 0.26 1zkdA1 LEU 203 H -0.47 0.22 -0.30 -0.55 8.37 7.28 1zkdA1 LEU 203 HA -0.65 0.10 0.60 -0.75 4.35 3.65 1zkdA1 LEU 203 HB2 -0.46 0.11 -0.02 -0.04 1.64 1.23 1zkdA1 LEU 203 HB3 -0.64 -0.00 -0.13 -0.04 1.64 0.83 1zkdA1 LEU 203 HG -1.22 0.11 -0.19 -0.04 1.64 0.30 1zkdA1 LEU 203 HD13 -1.09 -0.02 -0.21 -0.04 0.93 -0.43 1zkdA1 LEU 203 HD23 -1.73 -0.01 -0.16 -0.04 0.89 -1.04 1zkdA1 PRO 204 HA -0.11 0.16 0.41 -0.51 4.44 4.40 1zkdA1 PRO 204 HB2 -0.04 -0.15 0.03 -0.04 2.28 2.08 1zkdA1 PRO 204 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1zkdA1 PRO 204 HG2 0.06 -0.04 0.06 -0.04 2.03 2.07 1zkdA1 PRO 204 HG3 -0.04 0.10 0.05 -0.04 2.03 2.10 1zkdA1 PRO 204 HD2 -0.37 0.02 0.13 -0.04 3.68 3.42 1zkdA1 PRO 204 HD3 -0.29 0.22 0.20 -0.04 3.65 3.75 1zkdA1 PRO 205 HA -0.05 0.12 0.34 -0.51 4.44 4.34 1zkdA1 PRO 205 HB2 -0.02 -0.07 0.09 -0.04 2.28 2.24 1zkdA1 PRO 205 HB3 -0.02 0.05 0.06 -0.04 2.02 2.06 1zkdA1 PRO 205 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1zkdA1 PRO 205 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 1zkdA1 PRO 205 HD2 -0.04 0.04 0.18 -0.04 3.68 3.81 1zkdA1 PRO 205 HD3 -0.07 0.21 0.21 -0.04 3.65 3.96 1zkdA1 LEU 206 H -0.01 0.09 -0.21 -0.55 8.37 7.69 1zkdA1 LEU 206 HA 0.02 0.08 0.35 -0.75 4.35 4.04 1zkdA1 LEU 206 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 1zkdA1 LEU 206 HB3 0.03 0.01 0.01 -0.04 1.64 1.64 1zkdA1 LEU 206 HG 0.03 0.00 0.01 -0.04 1.64 1.64 1zkdA1 LEU 206 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1zkdA1 LEU 206 HD23 0.05 -0.00 -0.20 -0.04 0.89 0.70 1zkdA1 ALA 207 H -0.02 0.16 -0.20 -0.55 8.40 7.79 1zkdA1 ALA 207 HA 0.10 -0.00 0.25 -0.75 4.34 3.94 1zkdA1 ALA 207 HB3 -0.16 0.02 -0.04 -0.04 1.41 1.19 1zkdA1 ARG 208 H -0.01 0.39 -0.62 -0.55 8.46 7.67 1zkdA1 ARG 208 HA 0.23 -0.04 0.32 -0.75 4.34 4.10 1zkdA1 ARG 208 HB2 0.02 0.25 0.06 -0.04 1.90 2.19 1zkdA1 ARG 208 HB3 0.07 -0.09 0.02 -0.04 1.80 1.76 1zkdA1 ARG 208 HG2 -0.06 -0.09 -0.00 -0.04 1.67 1.47 1zkdA1 ARG 208 HG3 -0.10 0.09 -0.22 -0.04 1.67 1.40 1zkdA1 ARG 208 HD2 -0.04 -0.05 -0.00 -0.04 3.22 3.08 1zkdA1 ARG 208 HD3 -0.01 -0.10 -0.03 -0.04 3.22 3.04 1zkdA1 LEU 209 H 0.08 0.58 -0.30 -0.55 8.37 8.18 1zkdA1 LEU 209 HA 0.06 0.12 0.62 -0.75 4.35 4.39 1zkdA1 LEU 209 HB2 0.05 0.11 0.09 -0.04 1.64 1.84 1zkdA1 LEU 209 HB3 0.03 -0.08 0.15 -0.04 1.64 1.71 1zkdA1 LEU 209 HG 0.03 0.04 -0.05 -0.04 1.64 1.63 1zkdA1 LEU 209 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1zkdA1 LEU 209 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1zkdA1 SER 210 H 0.20 0.38 -0.50 -0.55 8.46 8.01 1zkdA1 SER 210 HA 0.09 -0.00 0.40 -0.75 4.49 4.22 1zkdA1 SER 210 HB2 0.28 -0.01 0.02 -0.04 3.95 4.20 1zkdA1 SER 210 HB3 0.16 -0.06 0.02 -0.04 3.93 4.01 1zkdA1 PRO 211 HA -0.05 0.13 0.48 -0.51 4.44 4.49 1zkdA1 PRO 211 HB2 -0.03 0.07 0.08 -0.04 2.28 2.36 1zkdA1 PRO 211 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 1zkdA1 PRO 211 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.95 1zkdA1 PRO 211 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 1zkdA1 PRO 211 HD2 0.05 -0.01 0.20 -0.04 3.68 3.87 1zkdA1 PRO 211 HD3 0.03 0.18 0.19 -0.04 3.65 4.00 1zkdA1 PRO 212 HA -0.19 0.15 0.35 -0.51 4.44 4.24 1zkdA1 PRO 212 HB2 -0.08 -0.01 0.06 -0.04 2.28 2.21 1zkdA1 PRO 212 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.94 1zkdA1 PRO 212 HG2 -0.07 0.00 0.06 -0.04 2.03 1.98 1zkdA1 PRO 212 HG3 -0.11 0.06 -0.03 -0.04 2.03 1.91 1zkdA1 PRO 212 HD2 -0.05 0.07 0.18 -0.04 3.68 3.84 1zkdA1 PRO 212 HD3 -0.07 0.15 0.19 -0.04 3.65 3.88 1zkdA1 GLY 213 H -0.16 0.65 0.32 -0.55 8.43 8.70 1zkdA1 GLY 213 HA2 -0.07 -0.03 0.36 -0.51 4.01 3.76 1zkdA1 GLY 213 HA3 -0.05 0.11 0.64 -0.51 4.01 4.21 1zkdA1 ALA 214 H -0.08 0.41 -0.21 -0.55 8.40 7.96 1zkdA1 ALA 214 HA 0.06 0.01 0.47 -0.75 4.34 4.13 1zkdA1 ALA 214 HB3 0.11 0.02 0.02 -0.04 1.41 1.52 1zkdA1 VAL 215 H 0.14 0.08 0.21 -0.55 8.24 8.12 1zkdA1 VAL 215 HA 0.28 0.36 1.09 -0.75 4.13 5.11 1zkdA1 VAL 215 HB 0.05 -0.19 0.05 -0.04 2.12 1.99 1zkdA1 VAL 215 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.74 1zkdA1 VAL 215 HG23 0.01 0.05 -0.07 -0.04 0.95 0.90 1zkdA1 PHE 216 H 0.54 0.62 0.32 -0.55 8.34 9.26 1zkdA1 PHE 216 HA 0.15 0.20 1.09 -0.75 4.62 5.31 1zkdA1 PHE 216 HB2 -0.03 0.01 -0.07 -0.04 3.15 3.01 1zkdA1 PHE 216 HB3 0.08 -0.06 0.04 -0.04 3.06 3.08 1zkdA1 PHE 216 HD2 0.13 -0.04 -0.17 -0.04 7.28 7.16 1zkdA1 PHE 216 HE2 -0.10 -0.06 -0.08 -0.04 7.38 7.10 1zkdA1 PHE 216 HZ -0.07 -0.05 0.02 -0.04 7.32 7.18 1zkdA1 GLU 217 H -0.56 0.25 0.25 -0.55 8.60 8.00 1zkdA1 GLU 217 HA -0.00 0.33 1.18 -0.75 4.29 5.04 1zkdA1 GLU 217 HB2 -0.12 -0.02 0.08 -0.04 2.09 1.98 1zkdA1 GLU 217 HB3 -0.09 0.05 0.06 -0.04 1.99 1.96 1zkdA1 GLU 217 HG2 -0.04 -0.04 -0.14 -0.04 2.34 2.08 1zkdA1 GLU 217 HG3 -0.07 0.11 -0.07 -0.04 2.34 2.27 1zkdA1 TRP 218 H -0.26 0.66 0.38 -0.55 7.97 8.20 1zkdA1 TRP 218 HA -0.13 0.08 0.66 -0.75 4.62 4.47 1zkdA1 TRP 218 HB2 -0.03 0.02 0.02 -0.04 3.23 3.20 1zkdA1 TRP 218 HB3 0.04 0.08 -0.14 -0.04 3.23 3.17 1zkdA1 TRP 218 HD1 0.28 0.01 -0.41 -0.04 7.22 7.04 1zkdA1 TRP 218 HE1 0.32 -0.04 -0.29 -0.04 10.20 10.15 1zkdA1 TRP 218 HE3 -0.18 0.06 -0.41 -0.04 7.59 7.02 1zkdA1 TRP 218 HZ2 0.24 -0.02 -0.11 -0.04 7.44 7.51 1zkdA1 TRP 218 HZ3 -0.32 -0.03 -0.13 -0.04 7.13 6.61 1zkdA1 TRP 218 HH2 -0.00 0.00 -0.08 -0.04 7.19 7.07 1zkdA1 ARG 219 H 0.14 0.25 0.19 -0.55 8.46 8.49 1zkdA1 ARG 219 HA -0.35 0.20 0.85 -0.75 4.34 4.28 1zkdA1 ARG 219 HB2 -0.01 -0.10 0.04 -0.04 1.90 1.78 1zkdA1 ARG 219 HB3 -0.05 0.08 0.07 -0.04 1.80 1.86 1zkdA1 ARG 219 HG2 -0.07 0.22 -0.00 -0.04 1.67 1.79 1zkdA1 ARG 219 HG3 -0.05 -0.15 -0.28 -0.04 1.67 1.15 1zkdA1 ARG 219 HD2 0.01 -0.15 -0.06 -0.04 3.22 2.98 1zkdA1 ARG 219 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.05 1zkdA1 PRO 220 HA 0.07 0.08 0.49 -0.51 4.44 4.56 1zkdA1 PRO 220 HB2 -0.09 -0.06 0.07 -0.04 2.28 2.16 1zkdA1 PRO 220 HB3 -0.06 0.04 0.11 -0.04 2.02 2.08 1zkdA1 PRO 220 HG2 -0.33 0.07 0.07 -0.04 2.03 1.81 1zkdA1 PRO 220 HG3 -0.33 0.05 0.04 -0.04 2.03 1.75 1zkdA1 PRO 220 HD2 -0.26 0.17 0.22 -0.04 3.68 3.76 1zkdA1 PRO 220 HD3 -1.13 0.16 0.14 -0.04 3.65 2.78 1zkdA1 ASP 221 H 0.01 0.18 0.15 -0.55 8.40 8.20 1zkdA1 ASP 221 HA 0.03 0.15 0.54 -0.75 4.63 4.60 1zkdA1 ASP 221 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 1zkdA1 ASP 221 HB3 0.00 -0.02 0.15 -0.04 2.70 2.79 1zkdA1 THR 222 H -0.00 0.12 -0.57 -0.55 8.28 7.28 1zkdA1 THR 222 HA 0.01 0.10 0.27 -0.75 4.39 4.01 1zkdA1 THR 222 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 1zkdA1 THR 222 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 1zkdA1 GLU 223 H 0.03 0.19 -0.10 -0.55 8.60 8.18 1zkdA1 GLU 223 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1zkdA1 GLU 223 HB2 0.08 0.01 0.05 -0.04 2.09 2.18 1zkdA1 GLU 223 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1zkdA1 GLU 223 HG2 -0.11 0.07 -0.02 -0.04 2.34 2.24 1zkdA1 GLU 223 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 1zkdA1 ILE 224 H 0.21 0.13 -0.20 -0.55 8.25 7.83 1zkdA1 ILE 224 HA 0.19 0.05 0.37 -0.75 4.18 4.04 1zkdA1 ILE 224 HB 0.01 -0.03 0.03 -0.04 1.89 1.85 1zkdA1 ILE 224 HG12 -0.11 0.07 -0.00 -0.04 1.49 1.40 1zkdA1 ILE 224 HG13 -0.02 0.03 -0.20 -0.04 1.21 0.98 1zkdA1 ILE 224 HG23 0.01 0.01 -0.04 -0.04 0.93 0.88 1zkdA1 ILE 224 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.71 1zkdA1 LEU 225 H 0.04 0.55 -0.26 -0.55 8.37 8.15 1zkdA1 LEU 225 HA 0.02 0.08 0.34 -0.75 4.35 4.04 1zkdA1 LEU 225 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 1zkdA1 LEU 225 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.57 1zkdA1 LEU 225 HG 0.01 0.10 0.03 -0.04 1.64 1.74 1zkdA1 LEU 225 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1zkdA1 LEU 225 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 1zkdA1 LYS 226 H 0.02 0.39 -0.22 -0.55 8.42 8.07 1zkdA1 LYS 226 HA 0.08 0.05 0.40 -0.75 4.32 4.10 1zkdA1 LYS 226 HB2 -0.04 0.12 0.17 -0.04 1.87 2.09 1zkdA1 LYS 226 HB3 0.13 -0.03 -0.08 -0.04 1.79 1.77 1zkdA1 LYS 226 HG2 0.09 -0.01 -0.01 -0.04 1.46 1.49 1zkdA1 LYS 226 HG3 0.04 0.11 0.03 -0.04 1.46 1.60 1zkdA1 LYS 226 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.58 1zkdA1 LYS 226 HD3 0.13 -0.05 -0.05 -0.04 1.68 1.67 1zkdA1 LYS 226 HE2 0.06 0.02 -0.05 -0.04 2.99 2.98 1zkdA1 LYS 226 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 1zkdA1 ILE 227 H -0.07 0.48 -0.09 -0.55 8.25 8.02 1zkdA1 ILE 227 HA -0.07 0.05 0.38 -0.75 4.18 3.79 1zkdA1 ILE 227 HB -0.00 0.03 0.09 -0.04 1.89 1.97 1zkdA1 ILE 227 HG12 -0.81 0.00 -0.04 -0.04 1.49 0.59 1zkdA1 ILE 227 HG13 -0.47 0.07 0.02 -0.04 1.21 0.79 1zkdA1 ILE 227 HG23 0.03 -0.00 -0.20 -0.04 0.93 0.72 1zkdA1 ILE 227 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.62 1zkdA1 ALA 228 H 0.03 0.70 -0.15 -0.55 8.40 8.44 1zkdA1 ALA 228 HA 0.06 0.00 0.29 -0.75 4.34 3.93 1zkdA1 ALA 228 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 1zkdA1 SER 229 H 0.06 0.47 -0.36 -0.55 8.46 8.08 1zkdA1 SER 229 HA 0.04 0.06 0.41 -0.75 4.49 4.25 1zkdA1 SER 229 HB2 0.08 0.06 0.16 -0.04 3.95 4.20 1zkdA1 SER 229 HB3 0.04 -0.07 -0.02 -0.04 3.93 3.84 1zkdA1 ARG 230 H 0.14 0.51 -0.14 -0.55 8.46 8.42 1zkdA1 ARG 230 HA 0.05 -0.01 0.38 -0.75 4.34 4.00 1zkdA1 ARG 230 HB2 0.10 -0.03 0.05 -0.04 1.90 1.99 1zkdA1 ARG 230 HB3 0.31 0.13 0.16 -0.04 1.80 2.36 1zkdA1 ARG 230 HG2 0.23 -0.06 -0.09 -0.04 1.67 1.71 1zkdA1 ARG 230 HG3 0.10 0.06 -0.43 -0.04 1.67 1.37 1zkdA1 ARG 230 HD2 -0.03 0.13 -0.16 -0.04 3.22 3.11 1zkdA1 ARG 230 HD3 -0.04 -0.11 -0.05 -0.04 3.22 2.98 1zkdA1 VAL 231 H 0.10 0.41 -0.20 -0.55 8.24 8.00 1zkdA1 VAL 231 HA 0.05 0.18 0.21 -0.75 4.13 3.82 1zkdA1 VAL 231 HB 0.07 0.04 -0.38 -0.04 2.12 1.81 1zkdA1 VAL 231 HG13 0.11 0.02 -0.20 -0.04 0.97 0.85 1zkdA1 VAL 231 HG23 0.08 0.05 -0.30 -0.04 0.95 0.74 1zkdA1 ARG 232 H 0.05 0.39 -0.42 -0.55 8.46 7.92 1zkdA1 ARG 232 HA 0.03 -0.05 0.47 -0.75 4.34 4.04 1zkdA1 ARG 232 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 1zkdA1 ARG 232 HB3 0.03 0.09 0.17 -0.04 1.80 2.05 1zkdA1 ARG 232 HG2 0.01 -0.04 -0.23 -0.04 1.67 1.38 1zkdA1 ARG 232 HG3 0.02 0.03 -0.05 -0.04 1.67 1.63 1zkdA1 ARG 232 HD2 0.01 -0.05 0.03 -0.04 3.22 3.16 1zkdA1 ARG 232 HD3 0.01 0.09 -0.04 -0.04 3.22 3.25 1zkdA1 ASP 233 H 0.03 0.60 -0.07 -0.55 8.40 8.41 1zkdA1 ASP 233 HA 0.01 0.05 0.58 -0.75 4.63 4.51 1zkdA1 ASP 233 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1zkdA1 ASP 233 HB3 -0.00 -0.09 0.00 -0.04 2.70 2.57 1zkdA1 GLN 234 H 0.01 0.86 0.14 -0.55 8.47 8.93 1zkdA1 GLN 234 HA -0.01 0.13 0.86 -0.75 4.36 4.59 1zkdA1 GLN 234 HB2 -0.01 0.16 -0.00 -0.04 2.15 2.26 1zkdA1 GLN 234 HB3 -0.02 -0.13 -0.09 -0.04 2.02 1.73 1zkdA1 GLN 234 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.25 1zkdA1 GLN 234 HG3 -0.02 -0.06 -0.12 -0.04 2.39 2.15 1zkdA1 GLN 234 HE21 -0.09 0.03 -0.03 -0.04 6.97 6.84 1zkdA1 GLN 234 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.57 1zkdA1 GLY 235 H 0.02 0.33 -0.10 -0.55 8.43 8.13 1zkdA1 GLY 235 HA2 0.01 0.02 0.45 -0.51 4.01 3.99 1zkdA1 GLY 235 HA3 0.01 0.15 0.85 -0.51 4.01 4.51 1zkdA1 GLY 236 H 0.01 0.09 0.27 -0.55 8.43 8.26 1zkdA1 GLY 236 HA2 0.01 0.00 0.41 -0.51 4.01 3.92 1zkdA1 GLY 236 HA3 0.04 0.39 1.02 -0.51 4.01 4.95 1zkdA1 ALA 237 H 0.07 0.58 0.47 -0.55 8.40 8.97 1zkdA1 ALA 237 HA 0.11 0.18 0.80 -0.75 4.34 4.68 1zkdA1 ALA 237 HB3 0.10 -0.01 -0.08 -0.04 1.41 1.38 1zkdA1 ALA 238 H 0.17 0.69 0.41 -0.55 8.40 9.12 1zkdA1 ALA 238 HA 0.18 0.18 1.11 -0.75 4.34 5.06 1zkdA1 ALA 238 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 1zkdA1 LEU 239 H 0.12 0.88 0.42 -0.55 8.37 9.25 1zkdA1 LEU 239 HA -0.10 0.21 1.02 -0.75 4.35 4.73 1zkdA1 LEU 239 HB2 -0.40 0.02 -0.06 -0.04 1.64 1.16 1zkdA1 LEU 239 HB3 -0.09 -0.05 0.19 -0.04 1.64 1.64 1zkdA1 LEU 239 HG -0.38 -0.03 -0.28 -0.04 1.64 0.91 1zkdA1 LEU 239 HD13 -1.14 0.02 -0.12 -0.04 0.93 -0.35 1zkdA1 LEU 239 HD23 -0.58 -0.01 -0.10 -0.04 0.89 0.16 1zkdA1 ILE 240 H -0.04 0.71 0.31 -0.55 8.25 8.68 1zkdA1 ILE 240 HA 0.11 0.24 1.11 -0.75 4.18 4.88 1zkdA1 ILE 240 HB 0.01 0.03 0.14 -0.04 1.89 2.02 1zkdA1 ILE 240 HG12 0.21 -0.01 -0.08 -0.04 1.49 1.56 1zkdA1 ILE 240 HG13 0.06 -0.03 -0.37 -0.04 1.21 0.82 1zkdA1 ILE 240 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1zkdA1 ILE 240 HD13 -0.17 -0.01 -0.13 -0.04 0.88 0.54 1zkdA1 ILE 241 H 0.16 0.55 0.38 -0.55 8.25 8.79 1zkdA1 ILE 241 HA 0.15 0.42 1.17 -0.75 4.18 5.17 1zkdA1 ILE 241 HB 0.24 -0.11 0.16 -0.04 1.89 2.14 1zkdA1 ILE 241 HG12 -0.15 0.08 -0.13 -0.04 1.49 1.26 1zkdA1 ILE 241 HG13 -0.07 -0.10 -0.42 -0.04 1.21 0.58 1zkdA1 ILE 241 HG23 0.33 0.02 -0.08 -0.04 0.93 1.16 1zkdA1 ILE 241 HD13 0.01 0.00 -0.11 -0.04 0.88 0.75 1zkdA1 ASP 242 H 0.29 0.65 0.37 -0.55 8.40 9.16 1zkdA1 ASP 242 HA 0.09 0.06 0.58 -0.75 4.63 4.61 1zkdA1 ASP 242 HB2 0.15 -0.05 -0.40 -0.04 2.71 2.37 1zkdA1 ASP 242 HB3 0.07 0.14 -0.14 -0.04 2.70 2.73 1zkdA1 TYR 243 H -0.35 0.13 0.19 -0.55 8.29 7.71 1zkdA1 TYR 243 HA -0.70 0.19 0.65 -0.75 4.56 3.95 1zkdA1 TYR 243 HB2 -0.80 0.02 0.13 -0.04 3.06 2.37 1zkdA1 TYR 243 HB3 -0.29 -0.04 0.11 -0.04 2.98 2.72 1zkdA1 TYR 243 HD2 -0.28 -0.02 -0.16 -0.04 7.15 6.65 1zkdA1 TYR 243 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.71 1zkdA1 GLY 244 H -0.26 0.39 0.26 -0.55 8.43 8.28 1zkdA1 GLY 244 HA2 -0.04 -0.06 0.39 -0.51 4.01 3.79 1zkdA1 GLY 244 HA3 0.21 0.17 0.53 -0.51 4.01 4.40 1zkdA1 HIS 245 H -0.30 0.35 0.25 -0.55 8.41 8.16 1zkdA1 HIS 245 HA 0.02 0.27 0.96 -0.75 4.63 5.13 1zkdA1 HIS 245 HB2 0.09 -0.06 0.06 -0.04 3.26 3.32 1zkdA1 HIS 245 HB3 0.15 0.08 -0.04 -0.04 3.20 3.35 1zkdA1 HIS 245 HD2 0.09 0.19 -0.36 -0.04 6.97 6.84 1zkdA1 HIS 245 HE1 0.10 0.05 -0.24 -0.04 7.75 7.61 1zkdA1 LEU 246 H 0.11 0.18 0.16 -0.55 8.37 8.28 1zkdA1 LEU 246 HA 0.05 0.10 0.55 -0.75 4.35 4.29 1zkdA1 LEU 246 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 1zkdA1 LEU 246 HB3 0.01 0.07 0.04 -0.04 1.64 1.73 1zkdA1 LEU 246 HG -0.04 -0.02 0.02 -0.04 1.64 1.56 1zkdA1 LEU 246 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1zkdA1 LEU 246 HD23 -0.15 0.02 -0.19 -0.04 0.89 0.53 1zkdA1 ARG 247 H 0.18 0.13 -0.00 -0.55 8.46 8.22 1zkdA1 ARG 247 HA 0.10 0.16 0.99 -0.75 4.34 4.83 1zkdA1 ARG 247 HB2 0.09 -0.03 0.05 -0.04 1.90 1.98 1zkdA1 ARG 247 HB3 0.08 0.10 0.01 -0.04 1.80 1.94 1zkdA1 ARG 247 HG2 0.05 0.06 -0.02 -0.04 1.67 1.72 1zkdA1 ARG 247 HG3 0.06 -0.07 -0.33 -0.04 1.67 1.28 1zkdA1 ARG 247 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1zkdA1 ARG 247 HD3 0.03 0.03 -0.02 -0.04 3.22 3.22 1zkdA1 SER 248 H 0.12 0.11 0.13 -0.55 8.46 8.27 1zkdA1 SER 248 HA 0.25 -0.00 0.40 -0.75 4.49 4.38 1zkdA1 SER 248 HB2 0.13 -0.01 0.13 -0.04 3.95 4.16 1zkdA1 SER 248 HB3 0.28 0.10 0.07 -0.04 3.93 4.33 1zkdA1 ASP 249 H 0.12 0.24 0.28 -0.55 8.40 8.49 1zkdA1 ASP 249 HA 0.14 0.06 0.51 -0.75 4.63 4.59 1zkdA1 ASP 249 HB2 0.04 0.13 -0.30 -0.04 2.71 2.54 1zkdA1 ASP 249 HB3 -0.07 0.04 0.01 -0.04 2.70 2.63 1zkdA1 VAL 250 H 0.08 0.13 0.19 -0.55 8.24 8.10 1zkdA1 VAL 250 HA 0.15 0.27 1.15 -0.75 4.13 4.95 1zkdA1 VAL 250 HB 0.19 -0.09 0.13 -0.04 2.12 2.30 1zkdA1 VAL 250 HG13 0.36 -0.01 -0.16 -0.04 0.97 1.12 1zkdA1 VAL 250 HG23 0.10 -0.00 0.01 -0.04 0.95 1.02 1zkdA1 GLY 251 H 0.07 0.67 0.33 -0.55 8.43 8.95 1zkdA1 GLY 251 HA2 -0.00 -0.06 0.43 -0.51 4.01 3.86 1zkdA1 GLY 251 HA3 -0.05 0.21 0.83 -0.51 4.01 4.50 1zkdA1 ASP 252 H -0.05 0.16 0.17 -0.55 8.40 8.14 1zkdA1 ASP 252 HA -0.06 0.08 0.71 -0.75 4.63 4.60 1zkdA1 ASP 252 HB2 -0.08 0.01 0.10 -0.04 2.71 2.70 1zkdA1 ASP 252 HB3 -0.07 0.03 0.19 -0.04 2.70 2.81 1zkdA1 THR 253 H -0.07 0.14 0.16 -0.55 8.28 7.96 1zkdA1 THR 253 HA -0.19 0.26 0.83 -0.75 4.39 4.54 1zkdA1 THR 253 HB -0.59 0.02 0.14 -0.04 4.32 3.85 1zkdA1 THR 253 HG23 -0.61 0.05 -0.28 -0.04 1.22 0.34 1zkdA1 PHE 254 H 0.10 -0.02 0.03 -0.55 8.34 7.89 1zkdA1 PHE 254 HA -0.05 0.35 0.72 -0.75 4.62 4.88 1zkdA1 PHE 254 HB2 -0.02 -0.04 0.09 -0.04 3.15 3.14 1zkdA1 PHE 254 HB3 -0.02 -0.08 0.16 -0.04 3.06 3.08 1zkdA1 PHE 254 HD2 0.17 0.07 -0.01 -0.04 7.28 7.47 1zkdA1 PHE 254 HE2 0.12 -0.01 -0.12 -0.04 7.38 7.34 1zkdA1 PHE 254 HZ 0.34 0.02 -0.10 -0.04 7.32 7.54 1zkdA1 GLN 255 H -0.10 0.67 0.42 -0.55 8.47 8.92 1zkdA1 GLN 255 HA -0.31 0.08 0.82 -0.75 4.36 4.20 1zkdA1 GLN 255 HB2 -0.30 0.00 -0.07 -0.04 2.15 1.74 1zkdA1 GLN 255 HB3 -0.18 0.09 0.09 -0.04 2.02 1.97 1zkdA1 GLN 255 HG2 -0.13 0.03 -0.02 -0.04 2.40 2.24 1zkdA1 GLN 255 HG3 -0.17 -0.06 -0.67 -0.04 2.39 1.45 1zkdA1 GLN 255 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 1zkdA1 GLN 255 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.55 1zkdA1 ALA 256 H -0.15 0.41 0.14 -0.55 8.40 8.25 1zkdA1 ALA 256 HA -0.13 0.24 0.75 -0.75 4.34 4.44 1zkdA1 ALA 256 HB3 -0.08 -0.05 -0.22 -0.04 1.41 1.02 1zkdA1 ILE 257 H -0.08 0.88 0.30 -0.55 8.25 8.80 1zkdA1 ILE 257 HA 0.16 0.10 1.10 -0.75 4.18 4.80 1zkdA1 ILE 257 HB 0.00 -0.04 0.09 -0.04 1.89 1.90 1zkdA1 ILE 257 HG12 0.12 -0.01 -0.21 -0.04 1.49 1.35 1zkdA1 ILE 257 HG13 -0.02 0.02 -0.30 -0.04 1.21 0.87 1zkdA1 ILE 257 HG23 0.12 0.03 -0.13 -0.04 0.93 0.90 1zkdA1 ILE 257 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.72 1zkdA1 ALA 258 H 0.05 0.51 0.28 -0.55 8.40 8.70 1zkdA1 ALA 258 HA 0.02 0.16 0.75 -0.75 4.34 4.51 1zkdA1 ALA 258 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.36 1zkdA1 SER 259 H 0.05 0.11 0.14 -0.55 8.46 8.21 1zkdA1 SER 259 HA -0.06 0.15 0.40 -0.75 4.49 4.23 1zkdA1 SER 259 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1zkdA1 SER 259 HB3 0.07 0.02 0.14 -0.04 3.93 4.11 1zkdA1 HIS 260 H 0.09 -0.02 -0.19 -0.55 8.41 7.75 1zkdA1 HIS 260 HA -0.03 0.29 0.82 -0.75 4.63 4.95 1zkdA1 HIS 260 HB2 -0.01 -0.06 0.01 -0.04 3.26 3.15 1zkdA1 HIS 260 HB3 -0.02 0.00 0.18 -0.04 3.20 3.31 1zkdA1 HIS 260 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 1zkdA1 HIS 260 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.64 1zkdA1 SER 261 H -0.05 0.36 -0.11 -0.55 8.46 8.11 1zkdA1 SER 261 HA -0.21 0.09 0.40 -0.75 4.49 4.01 1zkdA1 SER 261 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.04 1zkdA1 SER 261 HB3 -0.01 0.21 -0.08 -0.04 3.93 4.00 1zkdA1 TYR 262 H -0.07 0.13 0.18 -0.55 8.29 7.98 1zkdA1 TYR 262 HA -0.02 0.20 0.91 -0.75 4.56 4.89 1zkdA1 TYR 262 HB2 -0.00 -0.06 0.08 -0.04 3.06 3.03 1zkdA1 TYR 262 HB3 -0.03 0.09 0.10 -0.04 2.98 3.10 1zkdA1 TYR 262 HD2 -0.00 0.03 0.01 -0.04 7.15 7.15 1zkdA1 TYR 262 HE2 0.03 0.01 -0.07 -0.04 6.85 6.78 1zkdA1 ALA 263 H 0.09 0.73 0.27 -0.55 8.40 8.93 1zkdA1 ALA 263 HA 0.04 0.16 0.82 -0.75 4.34 4.61 1zkdA1 ALA 263 HB3 0.02 -0.01 -0.13 -0.04 1.41 1.26 1zkdA1 ASP 264 H 0.00 0.13 0.13 -0.55 8.40 8.11 1zkdA1 ASP 264 HA -0.04 0.17 0.55 -0.75 4.63 4.55 1zkdA1 ASP 264 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 1zkdA1 ASP 264 HB3 -0.03 -0.03 0.15 -0.04 2.70 2.75 1zkdA1 PRO 265 HA -0.18 0.14 0.35 -0.51 4.44 4.24 1zkdA1 PRO 265 HB2 -0.91 0.03 -0.11 -0.04 2.28 1.25 1zkdA1 PRO 265 HB3 -0.86 0.00 -0.16 -0.04 2.02 0.97 1zkdA1 PRO 265 HG2 -0.10 -0.04 -0.00 -0.04 2.03 1.84 1zkdA1 PRO 265 HG3 -0.38 0.23 -0.01 -0.04 2.03 1.83 1zkdA1 PRO 265 HD2 -0.05 0.02 0.27 -0.04 3.68 3.88 1zkdA1 PRO 265 HD3 -0.18 0.26 0.37 -0.04 3.65 4.07 1zkdA1 LEU 266 H -0.12 0.04 -0.34 -0.55 8.37 7.40 1zkdA1 LEU 266 HA -0.05 0.18 0.57 -0.75 4.35 4.31 1zkdA1 LEU 266 HB2 -0.19 -0.01 -0.04 -0.04 1.64 1.36 1zkdA1 LEU 266 HB3 -0.26 -0.01 0.05 -0.04 1.64 1.38 1zkdA1 LEU 266 HG -0.47 -0.03 -0.09 -0.04 1.64 1.01 1zkdA1 LEU 266 HD13 -0.69 -0.00 -0.24 -0.04 0.93 -0.04 1zkdA1 LEU 266 HD23 -0.80 0.02 -0.20 -0.04 0.89 -0.13 1zkdA1 GLN 267 H -0.06 0.34 -0.40 -0.55 8.47 7.81 1zkdA1 GLN 267 HA -0.16 0.07 0.78 -0.75 4.36 4.29 1zkdA1 GLN 267 HB2 -0.02 0.12 0.05 -0.04 2.15 2.26 1zkdA1 GLN 267 HB3 -0.23 -0.00 0.01 -0.04 2.02 1.75 1zkdA1 GLN 267 HG2 -0.08 -0.13 -0.09 -0.04 2.40 2.07 1zkdA1 GLN 267 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.30 1zkdA1 GLN 267 HE21 -0.09 0.01 -0.02 -0.04 6.97 6.83 1zkdA1 GLN 267 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.50 1zkdA1 HIS 268 H -0.35 0.06 0.12 -0.55 8.41 7.70 1zkdA1 HIS 268 HA -0.01 -0.01 0.26 -0.75 4.63 4.12 1zkdA1 HIS 268 HB2 -0.01 0.15 -0.13 -0.04 3.26 3.23 1zkdA1 HIS 268 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 1zkdA1 HIS 268 HD2 -0.01 0.01 -0.18 -0.04 6.97 6.75 1zkdA1 HIS 268 HE1 -0.01 0.03 0.03 -0.04 7.75 7.75 1zkdA1 PRO 269 HA -0.02 0.13 0.37 -0.51 4.44 4.41 1zkdA1 PRO 269 HB2 -0.01 -0.16 -0.06 -0.04 2.28 2.01 1zkdA1 PRO 269 HB3 -0.04 0.10 -0.01 -0.04 2.02 2.02 1zkdA1 PRO 269 HG2 0.07 -0.03 0.03 -0.04 2.03 2.06 1zkdA1 PRO 269 HG3 0.17 0.19 -0.12 -0.04 2.03 2.23 1zkdA1 PRO 269 HD2 -0.00 -0.07 0.11 -0.04 3.68 3.68 1zkdA1 PRO 269 HD3 -0.02 0.07 -0.03 -0.04 3.65 3.62 1zkdA1 GLY 270 H -0.06 0.17 0.26 -0.55 8.43 8.26 1zkdA1 GLY 270 HA2 0.02 0.26 0.57 -0.51 4.01 4.34 1zkdA1 GLY 270 HA3 0.01 0.10 0.69 -0.51 4.01 4.30 1zkdA1 ARG 271 H 0.05 0.42 -0.33 -0.55 8.46 8.05 1zkdA1 ARG 271 HA 0.13 0.28 0.94 -0.75 4.34 4.94 1zkdA1 ARG 271 HB2 0.05 0.04 0.01 -0.04 1.90 1.95 1zkdA1 ARG 271 HB3 0.01 -0.05 0.17 -0.04 1.80 1.88 1zkdA1 ARG 271 HG2 0.02 0.11 -0.05 -0.04 1.67 1.71 1zkdA1 ARG 271 HG3 0.03 -0.04 -0.18 -0.04 1.67 1.43 1zkdA1 ARG 271 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 1zkdA1 ARG 271 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.15 1zkdA1 ALA 272 H -0.02 0.07 0.02 -0.55 8.40 7.93 1zkdA1 ALA 272 HA -0.11 0.18 0.97 -0.75 4.34 4.63 1zkdA1 ALA 272 HB3 -0.06 0.00 -0.07 -0.04 1.41 1.24 1zkdA1 ASP 273 H -0.42 0.23 0.17 -0.55 8.40 7.82 1zkdA1 ASP 273 HA -1.09 0.07 0.60 -0.75 4.63 3.45 1zkdA1 ASP 273 HB2 -0.60 0.02 0.11 -0.04 2.71 2.20 1zkdA1 ASP 273 HB3 -0.23 0.07 0.22 -0.04 2.70 2.73 1zkdA1 LEU 274 H -0.23 0.17 0.21 -0.55 8.37 7.97 1zkdA1 LEU 274 HA -0.10 0.20 1.05 -0.75 4.35 4.74 1zkdA1 LEU 274 HB2 0.04 -0.01 0.02 -0.04 1.64 1.64 1zkdA1 LEU 274 HB3 0.16 0.02 -0.02 -0.04 1.64 1.76 1zkdA1 LEU 274 HG -0.13 0.11 -0.20 -0.04 1.64 1.37 1zkdA1 LEU 274 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1zkdA1 LEU 274 HD23 -0.15 0.01 -0.16 -0.04 0.89 0.54 1zkdA1 THR 275 H -0.01 0.63 0.39 -0.55 8.28 8.73 1zkdA1 THR 275 HA 0.05 0.32 0.75 -0.75 4.39 4.76 1zkdA1 THR 275 HB -0.01 0.01 -0.25 -0.04 4.32 4.03 1zkdA1 THR 275 HG23 -0.13 0.01 -0.20 -0.04 1.22 0.86 1zkdA1 ALA 276 H 0.03 0.49 0.25 -0.55 8.40 8.62 1zkdA1 ALA 276 HA 0.04 0.23 0.43 -0.75 4.34 4.29 1zkdA1 ALA 276 HB3 0.07 0.00 -0.08 -0.04 1.41 1.36 1zkdA1 HIS 277 H 0.13 0.06 0.04 -0.55 8.41 8.10 1zkdA1 HIS 277 HA 0.06 0.14 0.30 -0.75 4.63 4.38 1zkdA1 HIS 277 HB2 0.21 -0.04 -0.03 -0.04 3.26 3.36 1zkdA1 HIS 277 HB3 0.26 -0.03 -0.09 -0.04 3.20 3.29 1zkdA1 HIS 277 HD2 -0.14 0.01 -0.07 -0.04 6.97 6.72 1zkdA1 HIS 277 HE1 0.19 0.01 -0.09 -0.04 7.75 7.82 1zkdA1 VAL 278 H 0.03 0.49 0.42 -0.55 8.24 8.63 1zkdA1 VAL 278 HA -0.13 0.16 0.63 -0.75 4.13 4.04 1zkdA1 VAL 278 HB -0.32 0.03 -0.04 -0.04 2.12 1.75 1zkdA1 VAL 278 HG13 -0.80 -0.03 -0.33 -0.04 0.97 -0.23 1zkdA1 VAL 278 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.70 1zkdA1 ASP 279 H -0.20 0.23 0.03 -0.55 8.40 7.91 1zkdA1 ASP 279 HA -0.60 0.13 0.61 -0.75 4.63 4.01 1zkdA1 ASP 279 HB2 -0.03 0.17 0.08 -0.04 2.71 2.88 1zkdA1 ASP 279 HB3 -0.09 -0.01 0.22 -0.04 2.70 2.78 1zkdA1 PHE 280 H -0.01 0.64 0.17 -0.55 8.34 8.58 1zkdA1 PHE 280 HA -0.17 0.02 0.36 -0.75 4.62 4.08 1zkdA1 PHE 280 HB2 -0.13 0.24 0.06 -0.04 3.15 3.28 1zkdA1 PHE 280 HB3 -0.10 0.02 -0.01 -0.04 3.06 2.93 1zkdA1 PHE 280 HD2 -0.17 0.06 -0.11 -0.04 7.28 7.02 1zkdA1 PHE 280 HE2 -0.14 0.07 -0.32 -0.04 7.38 6.95 1zkdA1 PHE 280 HZ -0.09 -0.10 -0.11 -0.04 7.32 6.98 1zkdA1 ASP 281 H 0.02 0.06 -0.33 -0.55 8.40 7.60 1zkdA1 ASP 281 HA 0.03 0.20 0.51 -0.75 4.63 4.61 1zkdA1 ASP 281 HB2 0.08 0.20 0.02 -0.04 2.71 2.97 1zkdA1 ASP 281 HB3 0.06 -0.10 0.04 -0.04 2.70 2.67 1zkdA1 ALA 282 H -0.02 0.06 -0.20 -0.55 8.40 7.69 1zkdA1 ALA 282 HA -0.02 0.09 0.42 -0.75 4.34 4.08 1zkdA1 ALA 282 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1zkdA1 LEU 283 H -0.15 0.35 -0.28 -0.55 8.37 7.75 1zkdA1 LEU 283 HA -0.17 0.00 0.39 -0.75 4.35 3.82 1zkdA1 LEU 283 HB2 -0.24 0.07 0.08 -0.04 1.64 1.50 1zkdA1 LEU 283 HB3 -0.23 0.04 -0.15 -0.04 1.64 1.26 1zkdA1 LEU 283 HG -0.66 -0.05 -0.05 -0.04 1.64 0.84 1zkdA1 LEU 283 HD13 -0.43 0.06 -0.11 -0.04 0.93 0.41 1zkdA1 LEU 283 HD23 -0.84 -0.01 -0.14 -0.04 0.89 -0.14 1zkdA1 GLY 284 H -0.04 0.47 -0.22 -0.55 8.43 8.09 1zkdA1 GLY 284 HA2 -0.03 0.02 0.37 -0.51 4.01 3.87 1zkdA1 GLY 284 HA3 -0.02 0.13 0.29 -0.51 4.01 3.90 1zkdA1 ARG 285 H -0.03 0.46 -0.19 -0.55 8.46 8.15 1zkdA1 ARG 285 HA -0.03 0.05 0.42 -0.75 4.34 4.03 1zkdA1 ARG 285 HB2 -0.03 0.04 0.15 -0.04 1.90 2.02 1zkdA1 ARG 285 HB3 -0.03 -0.01 -0.04 -0.04 1.80 1.68 1zkdA1 ARG 285 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 1zkdA1 ARG 285 HG3 -0.01 0.15 0.05 -0.04 1.67 1.81 1zkdA1 ARG 285 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 1zkdA1 ARG 285 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1zkdA1 ALA 286 H -0.04 0.53 -0.15 -0.55 8.40 8.19 1zkdA1 ALA 286 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1zkdA1 ALA 286 HB3 -0.03 0.01 0.07 -0.04 1.41 1.41 1zkdA1 ALA 287 H -0.03 0.46 -0.29 -0.55 8.40 7.99 1zkdA1 ALA 287 HA -0.00 -0.01 0.27 -0.75 4.34 3.84 1zkdA1 ALA 287 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 1zkdA1 GLU 288 H -0.02 0.52 -0.08 -0.55 8.60 8.46 1zkdA1 GLU 288 HA -0.02 0.32 0.49 -0.75 4.29 4.33 1zkdA1 GLU 288 HB2 -0.02 0.04 0.15 -0.04 2.09 2.21 1zkdA1 GLU 288 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 1zkdA1 GLU 288 HG2 -0.03 0.11 0.14 -0.04 2.34 2.52 1zkdA1 GLU 288 HG3 -0.03 -0.08 0.03 -0.04 2.34 2.22 1zkdA1 SER 289 H -0.02 0.48 -0.32 -0.55 8.46 8.06 1zkdA1 SER 289 HA -0.02 -0.01 0.37 -0.75 4.49 4.07 1zkdA1 SER 289 HB2 -0.03 -0.10 0.10 -0.04 3.95 3.88 1zkdA1 SER 289 HB3 -0.03 0.08 0.11 -0.04 3.93 4.05 1zkdA1 ILE 290 H -0.01 0.38 -0.39 -0.55 8.25 7.68 1zkdA1 ILE 290 HA -0.01 0.20 1.04 -0.75 4.18 4.66 1zkdA1 ILE 290 HB 0.00 -0.03 0.18 -0.04 1.89 1.99 1zkdA1 ILE 290 HG12 -0.00 0.20 0.07 -0.04 1.49 1.71 1zkdA1 ILE 290 HG13 0.01 0.03 -0.12 -0.04 1.21 1.08 1zkdA1 ILE 290 HG23 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1zkdA1 ILE 290 HD13 0.01 -0.06 -0.05 -0.04 0.88 0.75 1zkdA1 GLY 291 H -0.01 0.47 -0.18 -0.55 8.43 8.16 1zkdA1 GLY 291 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 1zkdA1 GLY 291 HA3 0.00 0.10 0.67 -0.51 4.01 4.27 1zkdA1 ALA 292 H 0.00 0.27 -0.09 -0.55 8.40 8.04 1zkdA1 ALA 292 HA 0.02 0.17 0.69 -0.75 4.34 4.47 1zkdA1 ALA 292 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 1zkdA1 ARG 293 H 0.04 0.62 0.15 -0.55 8.46 8.71 1zkdA1 ARG 293 HA -0.06 0.14 0.96 -0.75 4.34 4.62 1zkdA1 ARG 293 HB2 -0.01 0.02 -0.06 -0.04 1.90 1.81 1zkdA1 ARG 293 HB3 0.03 0.01 -0.04 -0.04 1.80 1.76 1zkdA1 ARG 293 HG2 -0.45 0.09 -0.23 -0.04 1.67 1.04 1zkdA1 ARG 293 HG3 -0.12 -0.07 0.03 -0.04 1.67 1.47 1zkdA1 ARG 293 HD2 0.06 0.12 -0.05 -0.04 3.22 3.31 1zkdA1 ARG 293 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.10 1zkdA1 ALA 294 H -0.11 0.15 0.16 -0.55 8.40 8.05 1zkdA1 ALA 294 HA -0.01 0.22 0.80 -0.75 4.34 4.59 1zkdA1 ALA 294 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 1zkdA1 HIS 295 H 0.11 0.60 0.33 -0.55 8.41 8.90 1zkdA1 HIS 295 HA 0.04 0.18 0.85 -0.75 4.63 4.94 1zkdA1 HIS 295 HB2 0.10 -0.12 0.05 -0.04 3.26 3.25 1zkdA1 HIS 295 HB3 0.10 -0.13 -0.12 -0.04 3.20 3.00 1zkdA1 HIS 295 HD2 0.09 -0.01 -0.45 -0.04 6.97 6.55 1zkdA1 HIS 295 HE1 0.04 0.13 -0.68 -0.04 7.75 7.20 1zkdA1 GLY 296 H 0.08 0.19 0.11 -0.55 8.43 8.26 1zkdA1 GLY 296 HA2 0.04 0.18 0.33 -0.51 4.01 4.05 1zkdA1 GLY 296 HA3 0.03 0.04 0.83 -0.51 4.01 4.40 1zkdA1 PRO 297 HA -0.06 0.23 0.69 -0.51 4.44 4.79 1zkdA1 PRO 297 HB2 -0.27 -0.00 0.02 -0.04 2.28 1.99 1zkdA1 PRO 297 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.97 1zkdA1 PRO 297 HG2 -0.06 -0.03 0.04 -0.04 2.03 1.94 1zkdA1 PRO 297 HG3 0.02 -0.03 0.00 -0.04 2.03 1.98 1zkdA1 PRO 297 HD2 0.00 0.09 0.49 -0.04 3.68 4.23 1zkdA1 PRO 297 HD3 0.02 0.07 -0.04 -0.04 3.65 3.66 1zkdA1 VAL 298 H -0.16 0.56 0.44 -0.55 8.24 8.53 1zkdA1 VAL 298 HA -0.05 0.15 0.86 -0.75 4.13 4.33 1zkdA1 VAL 298 HB 0.02 -0.10 0.20 -0.04 2.12 2.20 1zkdA1 VAL 298 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.88 1zkdA1 VAL 298 HG23 0.03 0.07 -0.03 -0.04 0.95 0.98 1zkdA1 THR 299 H -0.03 0.07 0.24 -0.55 8.28 8.01 1zkdA1 THR 299 HA -0.11 0.26 0.73 -0.75 4.39 4.53 1zkdA1 THR 299 HB -0.02 0.45 0.38 -0.04 4.32 5.10 1zkdA1 THR 299 HG23 -0.04 0.01 0.15 -0.04 1.22 1.30 1zkdA1 GLN 300 H -0.00 0.80 0.17 -0.55 8.47 8.89 1zkdA1 GLN 300 HA 0.09 -0.05 0.36 -0.75 4.36 4.01 1zkdA1 GLN 300 HB2 0.12 -0.08 -0.11 -0.04 2.15 2.04 1zkdA1 GLN 300 HB3 0.06 0.17 0.10 -0.04 2.02 2.31 1zkdA1 GLN 300 HG2 0.10 0.17 -0.14 -0.04 2.40 2.49 1zkdA1 GLN 300 HG3 0.20 -0.15 0.00 -0.04 2.39 2.40 1zkdA1 GLN 300 HE21 -0.26 -0.06 -0.03 -0.04 6.97 6.57 1zkdA1 GLN 300 HE22 0.20 -0.07 -0.07 -0.04 7.69 7.71 1zkdA1 GLY 301 H 0.03 0.74 0.11 -0.55 8.43 8.76 1zkdA1 GLY 301 HA2 0.04 0.06 0.52 -0.51 4.01 4.11 1zkdA1 GLY 301 HA3 0.02 0.19 0.38 -0.51 4.01 4.09 1zkdA1 ALA 302 H 0.03 0.11 -0.19 -0.55 8.40 7.81 1zkdA1 ALA 302 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1zkdA1 ALA 302 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1zkdA1 PHE 303 H 0.16 0.57 -0.19 -0.55 8.34 8.33 1zkdA1 PHE 303 HA -0.03 0.09 0.39 -0.75 4.62 4.31 1zkdA1 PHE 303 HB2 -0.08 0.04 0.03 -0.04 3.15 3.10 1zkdA1 PHE 303 HB3 -0.06 0.09 0.13 -0.04 3.06 3.17 1zkdA1 PHE 303 HD2 -0.12 0.09 -0.13 -0.04 7.28 7.08 1zkdA1 PHE 303 HE2 -0.37 0.04 -0.15 -0.04 7.38 6.86 1zkdA1 PHE 303 HZ -1.58 -0.02 -0.13 -0.04 7.32 5.56 1zkdA1 LEU 304 H 0.10 0.72 -0.05 -0.55 8.37 8.60 1zkdA1 LEU 304 HA -0.21 0.02 0.39 -0.75 4.35 3.79 1zkdA1 LEU 304 HB2 0.05 0.14 0.06 -0.04 1.64 1.84 1zkdA1 LEU 304 HB3 0.02 -0.11 -0.01 -0.04 1.64 1.50 1zkdA1 LEU 304 HG 0.21 0.14 0.06 -0.04 1.64 2.01 1zkdA1 LEU 304 HD13 0.23 0.02 -0.07 -0.04 0.93 1.06 1zkdA1 LEU 304 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 1zkdA1 LYS 305 H -0.01 0.62 -0.16 -0.55 8.42 8.31 1zkdA1 LYS 305 HA -0.02 -0.16 0.53 -0.75 4.32 3.92 1zkdA1 LYS 305 HB2 -0.00 0.18 0.19 -0.04 1.87 2.19 1zkdA1 LYS 305 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 1zkdA1 LYS 305 HG2 0.00 -0.16 0.04 -0.04 1.46 1.30 1zkdA1 LYS 305 HG3 0.01 0.15 0.07 -0.04 1.46 1.65 1zkdA1 LYS 305 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.58 1zkdA1 LYS 305 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1zkdA1 LYS 305 HE2 0.01 0.12 -0.11 -0.04 2.99 2.98 1zkdA1 LYS 305 HE3 0.01 -0.04 -0.15 -0.04 2.99 2.77 1zkdA1 ARG 306 H -0.06 0.62 -0.15 -0.55 8.46 8.32 1zkdA1 ARG 306 HA -0.03 0.01 0.48 -0.75 4.34 4.05 1zkdA1 ARG 306 HB2 -0.09 0.21 0.16 -0.04 1.90 2.13 1zkdA1 ARG 306 HB3 -0.03 -0.12 0.08 -0.04 1.80 1.68 1zkdA1 ARG 306 HG2 0.00 -0.08 0.04 -0.04 1.67 1.59 1zkdA1 ARG 306 HG3 -0.00 0.15 0.12 -0.04 1.67 1.90 1zkdA1 ARG 306 HD2 0.05 0.16 -0.03 -0.04 3.22 3.36 1zkdA1 ARG 306 HD3 0.04 -0.15 -0.03 -0.04 3.22 3.04 1zkdA1 LEU 307 H -0.18 0.26 -0.50 -0.55 8.37 7.41 1zkdA1 LEU 307 HA -0.09 0.10 0.58 -0.75 4.35 4.19 1zkdA1 LEU 307 HB2 -0.22 0.06 0.06 -0.04 1.64 1.50 1zkdA1 LEU 307 HB3 -0.12 -0.06 0.07 -0.04 1.64 1.49 1zkdA1 LEU 307 HG -0.71 0.24 -0.05 -0.04 1.64 1.07 1zkdA1 LEU 307 HD13 -0.53 -0.01 -0.14 -0.04 0.93 0.21 1zkdA1 LEU 307 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.69 1zkdA1 GLY 308 H -0.05 0.39 -0.51 -0.55 8.43 7.71 1zkdA1 GLY 308 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1zkdA1 GLY 308 HA3 -0.02 0.13 0.56 -0.51 4.01 4.17 1zkdA1 ILE 309 H -0.03 0.53 0.07 -0.55 8.25 8.27 1zkdA1 ILE 309 HA -0.00 0.06 0.31 -0.75 4.18 3.79 1zkdA1 ILE 309 HB -0.01 0.10 -0.01 -0.04 1.89 1.93 1zkdA1 ILE 309 HG12 0.02 -0.03 -0.13 -0.04 1.49 1.31 1zkdA1 ILE 309 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.16 1zkdA1 ILE 309 HG23 0.00 0.01 -0.24 -0.04 0.93 0.66 1zkdA1 ILE 309 HD13 0.06 0.02 -0.08 -0.04 0.88 0.84 1zkdA1 GLU 310 H -0.01 0.13 -0.19 -0.55 8.60 7.99 1zkdA1 GLU 310 HA 0.00 0.11 0.42 -0.75 4.29 4.07 1zkdA1 GLU 310 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.09 1zkdA1 GLU 310 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 1zkdA1 GLU 310 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1zkdA1 GLU 310 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 1zkdA1 THR 311 H -0.00 0.18 -0.21 -0.55 8.28 7.69 1zkdA1 THR 311 HA 0.00 0.06 0.44 -0.75 4.39 4.13 1zkdA1 THR 311 HB -0.00 0.15 0.10 -0.04 4.32 4.52 1zkdA1 THR 311 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.11 1zkdA1 ARG 312 H -0.00 0.43 -0.13 -0.55 8.46 8.20 1zkdA1 ARG 312 HA 0.00 0.04 0.41 -0.75 4.34 4.04 1zkdA1 ARG 312 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 1zkdA1 ARG 312 HB3 0.00 0.06 0.07 -0.04 1.80 1.89 1zkdA1 ARG 312 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.50 1zkdA1 ARG 312 HG3 0.01 0.00 -0.31 -0.04 1.67 1.34 1zkdA1 ARG 312 HD2 0.00 -0.03 0.05 -0.04 3.22 3.20 1zkdA1 ARG 312 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1zkdA1 ALA 313 H 0.01 0.51 -0.24 -0.55 8.40 8.13 1zkdA1 ALA 313 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 1zkdA1 ALA 313 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1zkdA1 LEU 314 H 0.00 0.44 -0.17 -0.55 8.37 8.09 1zkdA1 LEU 314 HA 0.00 0.01 0.40 -0.75 4.35 4.02 1zkdA1 LEU 314 HB2 0.00 0.09 0.20 -0.04 1.64 1.90 1zkdA1 LEU 314 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.55 1zkdA1 LEU 314 HG 0.00 -0.05 0.02 -0.04 1.64 1.57 1zkdA1 LEU 314 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1zkdA1 LEU 314 HD23 0.00 0.05 -0.04 -0.04 0.89 0.86 1zkdA1 SER 315 H 0.00 0.41 -0.24 -0.55 8.46 8.08 1zkdA1 SER 315 HA 0.00 -0.01 0.40 -0.75 4.49 4.13 1zkdA1 SER 315 HB2 0.00 0.11 0.14 -0.04 3.95 4.15 1zkdA1 SER 315 HB3 0.00 -0.07 -0.05 -0.04 3.93 3.77 1zkdA1 LEU 316 H 0.00 0.43 -0.24 -0.55 8.37 8.02 1zkdA1 LEU 316 HA 0.00 0.00 0.29 -0.75 4.35 3.89 1zkdA1 LEU 316 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 1zkdA1 LEU 316 HB3 0.01 -0.11 0.09 -0.04 1.64 1.59 1zkdA1 LEU 316 HG 0.01 0.20 0.04 -0.04 1.64 1.85 1zkdA1 LEU 316 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 1zkdA1 LEU 316 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 1zkdA1 ALA 318 HA 0.00 -0.12 0.32 -0.75 4.34 3.79 1zkdA1 ALA 318 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1zkdA1 LYS 319 H 0.00 0.39 -1.00 -0.55 8.42 7.26 1zkdA1 LYS 319 HA 0.00 0.12 0.88 -0.75 4.32 4.57 1zkdA1 LYS 319 HB2 0.00 0.10 0.05 -0.04 1.87 1.98 1zkdA1 LYS 319 HB3 0.00 -0.12 0.15 -0.04 1.79 1.78 1zkdA1 LYS 319 HG2 -0.00 -0.07 -0.03 -0.04 1.46 1.32 1zkdA1 LYS 319 HG3 0.00 0.06 -0.15 -0.04 1.46 1.33 1zkdA1 LYS 319 HD2 -0.00 0.08 -0.04 -0.04 1.69 1.69 1zkdA1 LYS 319 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 1zkdA1 LYS 319 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1zkdA1 LYS 319 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1zkdA1 ALA 320 H 0.00 0.22 0.20 -0.55 8.40 8.27 1zkdA1 ALA 320 HA 0.00 0.11 0.86 -0.75 4.34 4.56 1zkdA1 ALA 320 HB3 0.00 -0.03 0.02 -0.04 1.41 1.37 1zkdA1 THR 321 H 0.00 0.05 0.18 -0.55 8.28 7.96 1zkdA1 THR 321 HA -0.00 0.18 0.45 -0.75 4.39 4.27 1zkdA1 THR 321 HB -0.00 0.02 0.17 -0.04 4.32 4.46 1zkdA1 THR 321 HG23 -0.00 0.04 0.10 -0.04 1.22 1.31 1zkdA1 PRO 322 HA 0.00 0.16 0.40 -0.51 4.44 4.49 1zkdA1 PRO 322 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.31 1zkdA1 PRO 322 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 1zkdA1 PRO 322 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1zkdA1 PRO 322 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 1zkdA1 PRO 322 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1zkdA1 PRO 322 HD3 -0.00 0.19 0.25 -0.04 3.65 4.05 1zkdA1 GLN 323 H -0.00 0.12 -0.11 -0.55 8.47 7.94 1zkdA1 GLN 323 HA -0.00 0.13 0.46 -0.75 4.36 4.19 1zkdA1 GLN 323 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 1zkdA1 GLN 323 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 1zkdA1 GLN 323 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 1zkdA1 GLN 323 HG3 -0.01 0.02 -0.16 -0.04 2.39 2.21 1zkdA1 GLN 323 HE21 -0.00 0.03 0.01 -0.04 6.97 6.96 1zkdA1 GLN 323 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1zkdA1 VAL 324 H -0.00 0.06 -0.19 -0.55 8.24 7.56 1zkdA1 VAL 324 HA -0.00 0.09 0.43 -0.75 4.13 3.90 1zkdA1 VAL 324 HB 0.00 0.01 0.10 -0.04 2.12 2.18 1zkdA1 VAL 324 HG13 0.00 0.03 -0.04 -0.04 0.97 0.92 1zkdA1 VAL 324 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.96 1zkdA1 SER 325 H 0.00 0.57 -0.29 -0.55 8.46 8.20 1zkdA1 SER 325 HA 0.00 0.07 0.31 -0.75 4.49 4.13 1zkdA1 SER 325 HB2 0.00 0.12 -0.11 -0.04 3.95 3.91 1zkdA1 SER 325 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 1zkdA1 GLU 326 H 0.00 0.36 -0.33 -0.55 8.60 8.09 1zkdA1 GLU 326 HA 0.00 0.02 0.45 -0.75 4.29 4.01 1zkdA1 GLU 326 HB2 0.00 0.07 0.14 -0.04 2.09 2.27 1zkdA1 GLU 326 HB3 -0.00 0.11 0.15 -0.04 1.99 2.21 1zkdA1 GLU 326 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.23 1zkdA1 GLU 326 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1zkdA1 ASP 327 H -0.00 0.43 -0.14 -0.55 8.40 8.15 1zkdA1 ASP 327 HA -0.00 0.01 0.44 -0.75 4.63 4.33 1zkdA1 ASP 327 HB2 -0.00 0.09 0.22 -0.04 2.71 2.97 1zkdA1 ASP 327 HB3 -0.00 0.02 0.06 -0.04 2.70 2.73 1zkdA1 ILE 328 H 0.00 0.55 -0.18 -0.55 8.25 8.08 1zkdA1 ILE 328 HA 0.01 0.03 0.47 -0.75 4.18 3.93 1zkdA1 ILE 328 HB 0.01 0.15 0.15 -0.04 1.89 2.15 1zkdA1 ILE 328 HG12 0.01 -0.07 0.05 -0.04 1.49 1.43 1zkdA1 ILE 328 HG13 0.01 0.16 0.09 -0.04 1.21 1.42 1zkdA1 ILE 328 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 1zkdA1 ILE 328 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1zkdA1 ALA 329 H 0.00 0.52 -0.13 -0.55 8.40 8.24 1zkdA1 ALA 329 HA 0.01 0.00 0.39 -0.75 4.34 3.98 1zkdA1 ALA 329 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1zkdA1 GLY 330 H 0.00 0.51 -0.20 -0.55 8.43 8.19 1zkdA1 GLY 330 HA2 0.00 -0.00 0.48 -0.51 4.01 3.98 1zkdA1 GLY 330 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 1zkdA1 ALA 331 H 0.00 0.52 -0.16 -0.55 8.40 8.21 1zkdA1 ALA 331 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1zkdA1 ALA 331 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 1zkdA1 LEU 332 H 0.01 0.55 -0.22 -0.55 8.37 8.16 1zkdA1 LEU 332 HA 0.02 -0.00 0.36 -0.75 4.35 3.97 1zkdA1 LEU 332 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1zkdA1 LEU 332 HB3 0.01 0.19 0.13 -0.04 1.64 1.93 1zkdA1 LEU 332 HG 0.01 -0.01 -0.31 -0.04 1.64 1.29 1zkdA1 LEU 332 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1zkdA1 LEU 332 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1zkdA1 GLN 333 H 0.00 0.40 -0.26 -0.55 8.47 8.06 1zkdA1 GLN 333 HA 0.00 -0.03 0.43 -0.75 4.36 4.02 1zkdA1 GLN 333 HB2 0.00 0.18 0.18 -0.04 2.15 2.46 1zkdA1 GLN 333 HB3 0.00 -0.05 -0.04 -0.04 2.02 1.90 1zkdA1 GLN 333 HG2 0.01 -0.08 0.01 -0.04 2.40 2.30 1zkdA1 GLN 333 HG3 0.00 0.15 0.07 -0.04 2.39 2.57 1zkdA1 GLN 333 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.81 1zkdA1 GLN 333 HE22 0.00 0.10 -0.11 -0.04 7.69 7.65 1zkdA1 ARG 334 H -0.01 0.61 -0.04 -0.55 8.46 8.47 1zkdA1 ARG 334 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 1zkdA1 ARG 334 HB2 -0.03 0.09 0.11 -0.04 1.90 2.02 1zkdA1 ARG 334 HB3 -0.04 -0.00 0.02 -0.04 1.80 1.74 1zkdA1 ARG 334 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.55 1zkdA1 ARG 334 HG3 -0.01 0.26 0.06 -0.04 1.67 1.94 1zkdA1 ARG 334 HD2 -0.00 -0.08 -0.06 -0.04 3.22 3.04 1zkdA1 ARG 334 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.11 1zkdA1 LEU 335 H -0.02 0.42 -0.33 -0.55 8.37 7.89 1zkdA1 LEU 335 HA -0.08 0.06 0.57 -0.75 4.35 4.14 1zkdA1 LEU 335 HB2 0.01 0.19 0.13 -0.04 1.64 1.93 1zkdA1 LEU 335 HB3 0.04 -0.08 -0.08 -0.04 1.64 1.48 1zkdA1 LEU 335 HG 0.05 -0.10 0.01 -0.04 1.64 1.56 1zkdA1 LEU 335 HD13 -0.14 0.02 -0.03 -0.04 0.93 0.74 1zkdA1 LEU 335 HD23 0.07 0.01 -0.08 -0.04 0.89 0.84 1zkdA1 THR 336 H 0.00 0.33 -0.08 -0.55 8.28 7.98 1zkdA1 THR 336 HA 0.02 0.21 1.23 -0.75 4.39 5.09 1zkdA1 THR 336 HB 0.02 -0.09 0.15 -0.04 4.32 4.35 1zkdA1 THR 336 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.04 1zkdA1 GLY 337 H 0.00 0.73 0.14 -0.55 8.43 8.75 1zkdA1 GLY 337 HA2 0.01 0.08 0.74 -0.51 4.01 4.33 1zkdA1 GLY 337 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1zkdA1 GLU 338 H 0.01 0.19 0.15 -0.55 8.60 8.40 1zkdA1 GLU 338 HA 0.02 0.28 0.65 -0.75 4.29 4.48 1zkdA1 GLU 338 HB2 0.02 -0.05 0.06 -0.04 2.09 2.07 1zkdA1 GLU 338 HB3 0.01 0.06 -0.10 -0.04 1.99 1.92 1zkdA1 GLU 338 HG2 0.01 -0.02 0.00 -0.04 2.34 2.30 1zkdA1 GLU 338 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.25 1zkdA1 GLY 339 H 0.03 0.19 0.08 -0.55 8.43 8.19 1zkdA1 GLY 339 HA2 0.03 -0.03 0.40 -0.51 4.01 3.90 1zkdA1 GLY 339 HA3 0.02 0.21 0.74 -0.51 4.01 4.47 1zkdA1 ARG 340 H 0.03 0.13 0.15 -0.55 8.46 8.21 1zkdA1 ARG 340 HA 0.02 0.02 0.33 -0.75 4.34 3.96 1zkdA1 ARG 340 HB2 0.02 0.20 0.02 -0.04 1.90 2.09 1zkdA1 ARG 340 HB3 0.02 0.01 0.16 -0.04 1.80 1.94 1zkdA1 ARG 340 HG2 0.02 -0.14 -0.14 -0.04 1.67 1.37 1zkdA1 ARG 340 HG3 0.01 0.08 -0.21 -0.04 1.67 1.51 1zkdA1 ARG 340 HD2 0.01 0.00 0.03 -0.04 3.22 3.23 1zkdA1 ARG 340 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 1zkdA1 GLY 341 H 0.04 -0.04 -0.32 -0.55 8.43 7.56 1zkdA1 GLY 341 HA2 0.05 -0.03 0.26 -0.51 4.01 3.77 1zkdA1 GLY 341 HA3 0.02 0.16 0.57 -0.51 4.01 4.25 1zkdA1 ALA 342 H 0.02 0.32 -0.52 -0.55 8.40 7.68 1zkdA1 ALA 342 HA -0.00 0.15 0.31 -0.75 4.34 4.05 1zkdA1 ALA 342 HB3 0.01 -0.02 -0.33 -0.04 1.41 1.03 1zkdA1 GLY 344 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1zkdA1 GLY 344 HA3 0.01 0.02 -0.13 -0.51 4.01 3.39 1zkdA1 SER 345 H 0.00 0.29 0.32 -0.55 8.46 8.53 1zkdA1 SER 345 HA -0.02 0.07 0.82 -0.75 4.49 4.61 1zkdA1 SER 345 HB2 -0.00 0.04 0.19 -0.04 3.95 4.13 1zkdA1 SER 345 HB3 -0.01 -0.05 0.16 -0.04 3.93 3.98 1zkdA1 PHE 347 HA -0.16 -0.07 0.34 -0.75 4.62 3.97 1zkdA1 PHE 347 HB2 -0.07 0.06 0.02 -0.04 3.15 3.13 1zkdA1 PHE 347 HB3 -0.04 -0.01 -0.10 -0.04 3.06 2.87 1zkdA1 PHE 347 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 1zkdA1 PHE 347 HE2 0.17 0.01 -0.03 -0.04 7.38 7.49 1zkdA1 PHE 347 HZ 0.14 0.03 -0.02 -0.04 7.32 7.43 1zkdA1 LYS 348 H -0.18 0.63 0.41 -0.55 8.42 8.72 1zkdA1 LYS 348 HA -0.27 0.19 1.05 -0.75 4.32 4.53 1zkdA1 LYS 348 HB2 -2.03 -0.09 -0.07 -0.04 1.87 -0.36 1zkdA1 LYS 348 HB3 -0.84 0.01 0.02 -0.04 1.79 0.94 1zkdA1 LYS 348 HG2 -0.35 -0.02 -0.14 -0.04 1.46 0.91 1zkdA1 LYS 348 HG3 -0.44 -0.15 -0.33 -0.04 1.46 0.50 1zkdA1 LYS 348 HD2 -0.24 -0.09 -0.17 -0.04 1.69 1.16 1zkdA1 LYS 348 HD3 -0.20 0.27 -0.14 -0.04 1.68 1.57 1zkdA1 LYS 348 HE2 -0.10 -0.26 0.02 -0.04 2.99 2.61 1zkdA1 LYS 348 HE3 -0.09 -0.03 0.07 -0.04 2.99 2.90 1zkdA1 VAL 349 H -0.36 0.70 0.37 -0.55 8.24 8.39 1zkdA1 VAL 349 HA -0.18 0.32 1.12 -0.75 4.13 4.63 1zkdA1 VAL 349 HB -0.43 -0.02 0.01 -0.04 2.12 1.65 1zkdA1 VAL 349 HG13 -1.07 -0.01 -0.19 -0.04 0.97 -0.34 1zkdA1 VAL 349 HG23 -0.27 -0.01 -0.27 -0.04 0.95 0.36 1zkdA1 ILE 350 H -0.05 0.55 0.36 -0.55 8.25 8.56 1zkdA1 ILE 350 HA -0.04 0.24 1.00 -0.75 4.18 4.62 1zkdA1 ILE 350 HB 0.21 -0.05 -0.08 -0.04 1.89 1.93 1zkdA1 ILE 350 HG12 0.05 0.09 -0.11 -0.04 1.49 1.48 1zkdA1 ILE 350 HG13 0.05 0.18 0.07 -0.04 1.21 1.47 1zkdA1 ILE 350 HG23 0.10 -0.01 -0.07 -0.04 0.93 0.91 1zkdA1 ILE 350 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.79 1zkdA1 GLY 351 H 0.09 0.59 0.35 -0.55 8.43 8.91 1zkdA1 GLY 351 HA2 0.08 0.35 1.15 -0.51 4.01 5.08 1zkdA1 GLY 351 HA3 0.18 -0.02 0.34 -0.51 4.01 4.00 1zkdA1 VAL 352 H 0.17 0.51 0.32 -0.55 8.24 8.69 1zkdA1 VAL 352 HA 0.16 0.34 0.90 -0.75 4.13 4.77 1zkdA1 VAL 352 HB 0.08 -0.09 0.05 -0.04 2.12 2.12 1zkdA1 VAL 352 HG13 0.06 0.01 -0.24 -0.04 0.97 0.75 1zkdA1 VAL 352 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.64 1zkdA1 SER 353 H 0.19 0.70 0.23 -0.55 8.46 9.04 1zkdA1 SER 353 HA 0.12 0.17 1.15 -0.75 4.49 5.17 1zkdA1 SER 353 HB2 0.09 0.05 0.20 -0.04 3.95 4.26 1zkdA1 SER 353 HB3 0.13 -0.16 -0.19 -0.04 3.93 3.67 1zkdA1 ASP 354 H 0.07 0.48 0.26 -0.55 8.40 8.67 1zkdA1 ASP 354 HA 0.04 0.16 0.42 -0.75 4.63 4.50 1zkdA1 ASP 354 HB2 0.03 0.12 0.26 -0.04 2.71 3.08 1zkdA1 ASP 354 HB3 0.03 -0.11 0.27 -0.04 2.70 2.85 1zkdA1 PRO 355 HA 0.04 0.09 0.37 -0.51 4.44 4.43 1zkdA1 PRO 355 HB2 0.01 -0.05 0.02 -0.04 2.28 2.21 1zkdA1 PRO 355 HB3 0.01 0.17 0.15 -0.04 2.02 2.32 1zkdA1 PRO 355 HG2 0.01 -0.07 0.11 -0.04 2.03 2.05 1zkdA1 PRO 355 HG3 0.01 0.12 0.16 -0.04 2.03 2.28 1zkdA1 PRO 355 HD2 0.02 0.14 0.36 -0.04 3.68 4.16 1zkdA1 PRO 355 HD3 0.03 0.18 0.34 -0.04 3.65 4.16 1zkdA1 LYS 356 H 0.02 0.07 -0.42 -0.55 8.42 7.53 1zkdA1 LYS 356 HA 0.01 0.02 0.36 -0.75 4.32 3.95 1zkdA1 LYS 356 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1zkdA1 LYS 356 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 1zkdA1 LYS 356 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 1zkdA1 LYS 356 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 1zkdA1 LYS 356 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.58 1zkdA1 LYS 356 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 1zkdA1 LYS 356 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 1zkdA1 LYS 356 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1zkdA1 ILE 357 H 0.04 0.42 -0.28 -0.55 8.25 7.89 1zkdA1 ILE 357 HA 0.01 0.04 0.62 -0.75 4.18 4.09 1zkdA1 ILE 357 HB 0.06 0.08 0.10 -0.04 1.89 2.09 1zkdA1 ILE 357 HG12 -0.03 0.17 -0.07 -0.04 1.49 1.51 1zkdA1 ILE 357 HG13 0.00 -0.08 0.04 -0.04 1.21 1.13 1zkdA1 ILE 357 HG23 -0.05 -0.05 -0.14 -0.04 0.93 0.66 1zkdA1 ILE 357 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.77 1zkdA1 GLU 358 H 0.03 0.11 0.18 -0.55 8.60 8.39 1zkdA1 GLU 358 HA 0.11 0.23 0.58 -0.75 4.29 4.46 1zkdA1 GLU 358 HB2 0.04 -0.06 0.09 -0.04 2.09 2.11 1zkdA1 GLU 358 HB3 0.05 -0.05 0.06 -0.04 1.99 2.00 1zkdA1 GLU 358 HG2 0.03 0.12 -0.07 -0.04 2.34 2.37 1zkdA1 GLU 358 HG3 0.02 0.13 0.06 -0.04 2.34 2.51 1zkdA1 THR 359 H 0.05 0.18 -0.01 -0.55 8.28 7.96 1zkdA1 THR 359 HA 0.21 0.20 0.66 -0.75 4.39 4.71 1zkdA1 THR 359 HB 0.08 -0.10 -0.26 -0.04 4.32 3.99 1zkdA1 THR 359 HG23 0.07 0.01 -0.23 -0.04 1.22 1.03 1zkdA1 LEU 360 H 0.03 0.10 0.04 -0.55 8.37 8.00 1zkdA1 LEU 360 HA -0.07 0.24 0.78 -0.75 4.35 4.54 1zkdA1 LEU 360 HB2 -0.02 -0.11 -0.06 -0.04 1.64 1.41 1zkdA1 LEU 360 HB3 0.33 0.09 -0.09 -0.04 1.64 1.93 1zkdA1 LEU 360 HG -1.12 0.03 -0.43 -0.04 1.64 0.08 1zkdA1 LEU 360 HD13 0.11 0.00 -0.19 -0.04 0.93 0.81 1zkdA1 LEU 360 HD23 -0.18 0.06 -0.10 -0.04 0.89 0.63 1zkdA1 VAL 361 H 0.04 0.23 0.04 -0.55 8.24 8.00 1zkdA1 VAL 361 HA 0.11 -0.01 0.40 -0.75 4.13 3.87 1zkdA1 VAL 361 HB 0.12 0.03 0.09 -0.04 2.12 2.32 1zkdA1 VAL 361 HG13 0.11 0.02 -0.18 -0.04 0.97 0.87 1zkdA1 VAL 361 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 1zkdA1 ALA 362 H 0.12 0.13 0.14 -0.55 8.40 8.24 1zkdA1 ALA 362 HA 0.08 0.03 0.27 -0.75 4.34 3.97 1zkdA1 ALA 362 HB3 -0.05 0.09 -0.01 -0.04 1.41 1.41 1zkdA1 LEU 363 H 0.21 0.18 -0.43 -0.55 8.37 7.79 1zkdA1 LEU 363 HA 0.15 0.24 0.89 -0.75 4.35 4.87 1zkdA1 LEU 363 HB2 0.22 -0.02 -0.14 -0.04 1.64 1.66 1zkdA1 LEU 363 HB3 0.16 -0.03 -0.34 -0.04 1.64 1.38 1zkdA1 LEU 363 HG 0.33 0.09 -0.46 -0.04 1.64 1.56 1zkdA1 LEU 363 HD13 0.08 -0.02 -0.19 -0.04 0.93 0.76 1zkdA1 LEU 363 HD23 -0.13 0.02 -0.16 -0.04 0.89 0.58 1zkdA1 SER 364 H 0.15 0.42 0.20 -0.55 8.46 8.69 1zkdA1 SER 364 HA 0.10 0.23 0.86 -0.75 4.49 4.93 1zkdA1 SER 364 HB2 0.16 0.11 0.27 -0.04 3.95 4.45 1zkdA1 SER 364 HB3 0.22 -0.01 0.01 -0.04 3.93 4.10 1zkdA1 ASP 365 H 0.10 0.05 -0.01 -0.55 8.40 7.99 1zkdA1 ASP 365 HA 0.06 0.22 0.61 -0.75 4.63 4.75 1zkdA1 ASP 365 HB2 0.04 0.09 0.11 -0.04 2.71 2.91 1zkdA1 ASP 365 HB3 0.06 -0.01 -0.14 -0.04 2.70 2.57 1zkdA1 ASP 366 H 0.05 0.17 -0.75 -0.55 8.40 7.32 1zkdA1 ASP 366 HA 0.03 0.10 0.16 -0.75 4.63 4.17 1zkdA1 ASP 366 HB2 0.03 0.06 -0.01 -0.04 2.71 2.75 1zkdA1 ASP 366 HB3 0.03 0.01 0.01 -0.04 2.70 2.71