============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 4 0.840 45.297 30.337 102.849 -99.200 -91.000 TYR 11 0.840 29.024 42.756 106.737 -99.200 -91.000 TYR 13 0.840 25.301 35.163 104.871 -99.200 -91.000 HIS 19 0.900 22.956 50.981 100.593 -99.200 -91.000 HIS 28 0.900 30.939 38.273 96.361 -99.200 -91.000 HIS 29 0.900 30.972 34.270 104.098 -99.200 -91.000 HIS 32 0.900 30.803 33.176 93.008 -99.200 -91.000 HIS 33 0.900 36.382 34.458 101.163 -99.200 -91.000 TYR 36 0.840 37.687 32.852 94.235 -99.200 -91.000 PHE 49 1.000 56.125 28.700 99.296 -99.200 -91.000 HIS 79 0.900 41.339 33.164 102.369 -99.200 -91.000 HIS 82 0.900 36.133 37.230 96.766 -99.200 -91.000 PHE 85 1.000 33.537 43.387 98.258 -99.200 -91.000 TRP 86 1.040 33.822 38.397 102.848 -99.200 -91.000 TRP6 86 1.020 32.314 38.640 101.057 -99.200 -91.000 PHE 109 1.000 43.455 59.375 95.311 -99.200 -91.000 PHE 112 1.000 35.025 60.135 100.205 -99.200 -91.000 PHE 115 1.000 38.885 57.191 96.889 -99.200 -91.000 PHE 119 1.000 37.469 52.323 94.700 -99.200 -91.000 PHE 127 1.000 35.858 44.502 77.802 -99.200 -91.000 TRP 131 1.040 38.807 41.826 93.120 -99.200 -91.000 TRP6 131 1.020 37.682 41.987 95.188 -99.200 -91.000 TRP 133 1.040 42.800 46.157 93.830 -99.200 -91.000 TRP6 133 1.020 42.114 44.745 95.588 -99.200 -91.000 TRP 172 1.040 36.011 38.642 89.662 -99.200 -91.000 TRP6 172 1.020 36.243 36.422 88.891 -99.200 -91.000 HIS 174 0.900 31.695 36.804 91.900 -99.200 -91.000 TYR 176 0.840 28.426 44.119 88.276 -99.200 -91.000 TYR 177 0.840 24.089 40.160 85.075 -99.200 -91.000 TYR 180 0.840 23.102 47.431 92.113 -99.200 -91.000 TYR 187 0.840 28.950 46.367 92.898 -99.200 -91.000 PHE 191 1.000 32.448 49.314 97.660 -99.200 -91.000 TRP 192 1.040 31.361 55.612 95.977 -99.200 -91.000 TRP6 192 1.020 33.620 55.189 96.539 -99.200 -91.000 TRP 197 1.040 34.596 55.753 103.911 -99.200 -91.000 TRP6 197 1.020 36.369 55.531 102.377 -99.200 -91.000 TYR 204 0.840 46.824 56.492 105.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cdyA1 ALA -2 HA -0.01 -0.00 0.09 -0.75 4.34 3.67 2cdyA1 ALA -2 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2cdyA1 LEU -1 H -0.02 0.10 0.05 -0.55 8.37 7.95 2cdyA1 LEU -1 HA -0.05 0.04 0.50 -0.75 4.35 4.08 2cdyA1 LEU -1 HB2 -0.02 0.00 0.05 -0.04 1.64 1.63 2cdyA1 LEU -1 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.55 2cdyA1 LEU -1 HG -0.02 0.03 0.03 -0.04 1.64 1.64 2cdyA1 LEU -1 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2cdyA1 LEU -1 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 2cdyA1 ALA 1 H -0.16 0.04 0.18 -0.55 8.40 7.92 2cdyA1 ALA 1 HA -0.12 0.19 0.30 -0.75 4.34 3.95 2cdyA1 ALA 1 HB3 -0.55 -0.03 0.13 -0.04 1.41 0.92 2cdyA1 TYR 2 H -0.16 0.05 0.01 -0.55 8.29 7.64 2cdyA1 TYR 2 HA 0.03 0.22 0.93 -0.75 4.56 4.99 2cdyA1 TYR 2 HB2 -0.21 -0.03 -0.04 -0.04 3.06 2.74 2cdyA1 TYR 2 HB3 -0.31 0.05 0.00 -0.04 2.98 2.69 2cdyA1 TYR 2 HD2 0.02 0.09 -0.14 -0.04 7.15 7.09 2cdyA1 TYR 2 HE2 0.10 0.06 -0.08 -0.04 6.85 6.90 2cdyA1 THR 3 H 0.14 0.22 0.14 -0.55 8.28 8.24 2cdyA1 THR 3 HA 0.00 0.14 0.78 -0.75 4.39 4.55 2cdyA1 THR 3 HB 0.02 0.04 0.02 -0.04 4.32 4.36 2cdyA1 THR 3 HG23 0.03 0.01 -0.20 -0.04 1.22 1.02 2cdyA1 LEU 4 H -0.04 0.10 0.08 -0.55 8.37 7.95 2cdyA1 LEU 4 HA -0.16 0.11 0.57 -0.75 4.35 4.11 2cdyA1 LEU 4 HB2 -0.16 -0.05 0.09 -0.04 1.64 1.48 2cdyA1 LEU 4 HB3 -0.10 -0.04 0.09 -0.04 1.64 1.55 2cdyA1 LEU 4 HG -0.23 0.28 -0.14 -0.04 1.64 1.50 2cdyA1 LEU 4 HD13 -0.51 -0.01 -0.06 -0.04 0.93 0.32 2cdyA1 LEU 4 HD23 -0.46 -0.03 -0.08 -0.04 0.89 0.28 2cdyA1 PRO 5 HA 0.09 0.05 0.56 -0.51 4.44 4.64 2cdyA1 PRO 5 HB2 0.19 0.17 -0.01 -0.04 2.28 2.59 2cdyA1 PRO 5 HB3 0.18 -0.00 0.09 -0.04 2.02 2.24 2cdyA1 PRO 5 HG2 0.51 0.01 -0.03 -0.04 2.03 2.48 2cdyA1 PRO 5 HG3 0.43 0.01 0.06 -0.04 2.03 2.50 2cdyA1 PRO 5 HD2 -0.13 0.00 0.19 -0.04 3.68 3.70 2cdyA1 PRO 5 HD3 0.24 0.23 0.24 -0.04 3.65 4.31 2cdyA1 GLN 6 H 0.04 0.08 0.12 -0.55 8.47 8.17 2cdyA1 GLN 6 HA -0.01 0.04 0.66 -0.75 4.36 4.30 2cdyA1 GLN 6 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 2cdyA1 GLN 6 HB3 -0.11 0.14 0.02 -0.04 2.02 2.03 2cdyA1 GLN 6 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.35 2cdyA1 GLN 6 HG3 0.00 -0.00 0.02 -0.04 2.39 2.36 2cdyA1 GLN 6 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 2cdyA1 GLN 6 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 2cdyA1 LEU 7 H -0.43 0.04 0.12 -0.55 8.37 7.55 2cdyA1 LEU 7 HA -0.48 0.16 0.59 -0.75 4.35 3.87 2cdyA1 LEU 7 HB2 -0.67 -0.01 0.13 -0.04 1.64 1.06 2cdyA1 LEU 7 HB3 -0.93 -0.00 0.08 -0.04 1.64 0.75 2cdyA1 LEU 7 HG -1.51 -0.02 0.04 -0.04 1.64 0.10 2cdyA1 LEU 7 HD13 -0.50 -0.01 -0.05 -0.04 0.93 0.32 2cdyA1 LEU 7 HD23 -1.31 0.02 -0.00 -0.04 0.89 -0.43 2cdyA1 PRO 8 HA -0.18 0.12 0.64 -0.51 4.44 4.51 2cdyA1 PRO 8 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 2cdyA1 PRO 8 HB3 -0.05 -0.01 0.14 -0.04 2.02 2.05 2cdyA1 PRO 8 HG2 -0.00 0.26 0.05 -0.04 2.03 2.29 2cdyA1 PRO 8 HG3 -0.06 0.01 0.01 -0.04 2.03 1.95 2cdyA1 PRO 8 HD2 -1.54 0.10 0.14 -0.04 3.68 2.34 2cdyA1 PRO 8 HD3 -0.34 0.09 0.17 -0.04 3.65 3.53 2cdyA1 TYR 9 H -0.80 0.22 -0.33 -0.55 8.29 6.83 2cdyA1 TYR 9 HA -0.07 0.11 0.62 -0.75 4.56 4.46 2cdyA1 TYR 9 HB2 -0.05 -0.08 0.06 -0.04 3.06 2.96 2cdyA1 TYR 9 HB3 -0.03 0.08 -0.01 -0.04 2.98 2.97 2cdyA1 TYR 9 HD2 -0.05 0.10 -0.27 -0.04 7.15 6.89 2cdyA1 TYR 9 HE2 0.00 0.21 -0.04 -0.04 6.85 6.98 2cdyA1 ALA 10 H 0.07 0.11 0.12 -0.55 8.40 8.16 2cdyA1 ALA 10 HA -0.20 0.17 0.53 -0.75 4.34 4.08 2cdyA1 ALA 10 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2cdyA1 TYR 11 H -0.10 0.17 0.17 -0.55 8.29 7.97 2cdyA1 TYR 11 HA 0.04 0.16 0.30 -0.75 4.56 4.30 2cdyA1 TYR 11 HB2 0.01 -0.03 0.14 -0.04 3.06 3.14 2cdyA1 TYR 11 HB3 0.02 0.07 0.11 -0.04 2.98 3.15 2cdyA1 TYR 11 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.03 2cdyA1 TYR 11 HE2 -0.12 0.05 -0.01 -0.04 6.85 6.72 2cdyA1 ASP 12 H 0.10 0.07 -0.21 -0.55 8.40 7.81 2cdyA1 ASP 12 HA 0.08 0.14 0.74 -0.75 4.63 4.84 2cdyA1 ASP 12 HB2 0.04 0.03 0.16 -0.04 2.71 2.90 2cdyA1 ASP 12 HB3 0.06 -0.04 0.06 -0.04 2.70 2.74 2cdyA1 ALA 13 H 0.07 0.54 -0.45 -0.55 8.40 8.01 2cdyA1 ALA 13 HA 0.01 0.05 0.29 -0.75 4.34 3.94 2cdyA1 ALA 13 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 2cdyA1 LEU 14 H 0.01 0.11 -0.46 -0.55 8.37 7.48 2cdyA1 LEU 14 HA -0.01 0.22 0.67 -0.75 4.35 4.48 2cdyA1 LEU 14 HB2 0.06 0.06 -0.03 -0.04 1.64 1.69 2cdyA1 LEU 14 HB3 0.05 -0.02 0.09 -0.04 1.64 1.72 2cdyA1 LEU 14 HG -0.28 -0.06 -0.18 -0.04 1.64 1.08 2cdyA1 LEU 14 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.75 2cdyA1 LEU 14 HD23 -0.43 0.04 -0.36 -0.04 0.89 0.10 2cdyA1 GLU 15 H 0.01 0.29 -0.26 -0.55 8.60 8.09 2cdyA1 GLU 15 HA -0.02 0.03 0.23 -0.75 4.29 3.78 2cdyA1 GLU 15 HB2 -0.02 0.11 0.11 -0.04 2.09 2.25 2cdyA1 GLU 15 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 2cdyA1 GLU 15 HG2 0.03 0.02 0.08 -0.04 2.34 2.43 2cdyA1 GLU 15 HG3 0.02 -0.02 0.14 -0.04 2.34 2.44 2cdyA1 PRO 16 HA -0.07 -0.04 0.25 -0.51 4.44 4.07 2cdyA1 PRO 16 HB2 -0.07 0.04 0.05 -0.04 2.28 2.26 2cdyA1 PRO 16 HB3 -0.08 -0.02 0.09 -0.04 2.02 1.97 2cdyA1 PRO 16 HG2 -0.24 0.07 -0.01 -0.04 2.03 1.81 2cdyA1 PRO 16 HG3 -0.11 0.02 0.06 -0.04 2.03 1.95 2cdyA1 PRO 16 HD2 -0.73 0.15 0.39 -0.04 3.68 3.45 2cdyA1 PRO 16 HD3 -0.19 0.08 0.10 -0.04 3.65 3.59 2cdyA1 HIS 17 H -0.44 0.32 -0.15 -0.55 8.41 7.59 2cdyA1 HIS 17 HA 0.20 0.00 0.28 -0.75 4.63 4.36 2cdyA1 HIS 17 HB2 0.08 0.12 0.10 -0.04 3.26 3.52 2cdyA1 HIS 17 HB3 0.11 0.03 -0.03 -0.04 3.20 3.27 2cdyA1 HIS 17 HD2 0.09 -0.05 0.01 -0.04 6.97 6.98 2cdyA1 HIS 17 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2cdyA1 ILE 18 H 0.19 0.51 -0.12 -0.55 8.25 8.28 2cdyA1 ILE 18 HA 0.29 0.15 0.75 -0.75 4.18 4.61 2cdyA1 ILE 18 HB 0.22 -0.05 -0.00 -0.04 1.89 2.02 2cdyA1 ILE 18 HG12 0.48 0.11 -0.05 -0.04 1.49 1.99 2cdyA1 ILE 18 HG13 0.31 -0.04 -0.38 -0.04 1.21 1.06 2cdyA1 ILE 18 HG23 0.31 0.02 -0.06 -0.04 0.93 1.16 2cdyA1 ILE 18 HD13 0.38 0.00 -0.04 -0.04 0.88 1.18 2cdyA1 ASP 19 H 0.12 0.14 0.03 -0.55 8.40 8.14 2cdyA1 ASP 19 HA 0.05 0.12 0.39 -0.75 4.63 4.44 2cdyA1 ASP 19 HB2 0.02 -0.12 0.05 -0.04 2.71 2.62 2cdyA1 ASP 19 HB3 -0.00 0.18 0.06 -0.04 2.70 2.89 2cdyA1 ALA 20 H 0.05 0.17 0.16 -0.55 8.40 8.24 2cdyA1 ALA 20 HA 0.12 0.41 0.33 -0.75 4.34 4.45 2cdyA1 ALA 20 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.42 2cdyA1 ARG 21 H 0.03 0.10 -0.13 -0.55 8.46 7.90 2cdyA1 ARG 21 HA -0.03 0.10 0.40 -0.75 4.34 4.06 2cdyA1 ARG 21 HB2 0.00 0.03 0.07 -0.04 1.90 1.97 2cdyA1 ARG 21 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 2cdyA1 ARG 21 HG2 0.00 -0.01 -0.12 -0.04 1.67 1.49 2cdyA1 ARG 21 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 2cdyA1 ARG 21 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 2cdyA1 ARG 21 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.13 2cdyA1 THR 22 H 0.06 0.06 -0.33 -0.55 8.28 7.52 2cdyA1 THR 22 HA 0.09 0.02 0.41 -0.75 4.39 4.16 2cdyA1 THR 22 HB 0.15 0.15 0.10 -0.04 4.32 4.68 2cdyA1 THR 22 HG23 0.20 0.08 -0.09 -0.04 1.22 1.37 2cdyA1 MET 23 H 0.15 0.49 -0.15 -0.55 8.47 8.42 2cdyA1 MET 23 HA 0.32 0.03 0.26 -0.75 4.52 4.37 2cdyA1 MET 23 HB2 0.21 0.07 0.22 -0.04 2.15 2.61 2cdyA1 MET 23 HB3 0.29 -0.05 0.05 -0.04 2.03 2.28 2cdyA1 MET 23 HG2 0.21 0.15 -0.08 -0.04 2.63 2.87 2cdyA1 MET 23 HG3 0.21 0.08 -0.01 -0.04 2.56 2.80 2cdyA1 MET 23 HE3 0.31 0.00 -0.03 -0.04 2.10 2.34 2cdyA1 GLU 24 H -0.12 0.52 -0.18 -0.55 8.60 8.27 2cdyA1 GLU 24 HA -0.88 0.03 0.42 -0.75 4.29 3.11 2cdyA1 GLU 24 HB2 -0.65 0.01 0.14 -0.04 2.09 1.54 2cdyA1 GLU 24 HB3 -0.25 0.06 0.13 -0.04 1.99 1.90 2cdyA1 GLU 24 HG2 -0.29 -0.02 -0.14 -0.04 2.34 1.86 2cdyA1 GLU 24 HG3 -0.83 -0.01 0.06 -0.04 2.34 1.52 2cdyA1 ILE 25 H -0.02 0.60 -0.00 -0.55 8.25 8.28 2cdyA1 ILE 25 HA -0.03 0.02 0.53 -0.75 4.18 3.94 2cdyA1 ILE 25 HB 0.08 0.09 0.18 -0.04 1.89 2.20 2cdyA1 ILE 25 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.42 2cdyA1 ILE 25 HG13 -0.03 0.10 0.09 -0.04 1.21 1.33 2cdyA1 ILE 25 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 2cdyA1 ILE 25 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2cdyA1 HIS 26 H 0.28 0.82 -0.01 -0.55 8.41 8.96 2cdyA1 HIS 26 HA 0.28 -0.08 0.33 -0.75 4.63 4.41 2cdyA1 HIS 26 HB2 0.32 0.16 0.08 -0.04 3.26 3.78 2cdyA1 HIS 26 HB3 0.52 0.10 0.06 -0.04 3.20 3.83 2cdyA1 HIS 26 HD2 0.05 -0.11 0.05 -0.04 6.97 6.92 2cdyA1 HIS 26 HE1 0.17 0.02 -0.01 -0.04 7.75 7.89 2cdyA1 HIS 27 H 0.23 0.56 -0.21 -0.55 8.41 8.44 2cdyA1 HIS 27 HA 0.27 0.04 0.55 -0.75 4.63 4.74 2cdyA1 HIS 27 HB2 -0.64 0.04 0.13 -0.04 3.26 2.75 2cdyA1 HIS 27 HB3 -0.08 0.03 0.21 -0.04 3.20 3.31 2cdyA1 HIS 27 HD2 -0.32 -0.02 -0.01 -0.04 6.97 6.57 2cdyA1 HIS 27 HE1 -0.09 -0.04 0.01 -0.04 7.75 7.58 2cdyA1 THR 28 H 0.00 0.73 0.09 -0.55 8.28 8.56 2cdyA1 THR 28 HA -0.20 0.07 0.23 -0.75 4.39 3.74 2cdyA1 THR 28 HB -0.07 -0.04 0.12 -0.04 4.32 4.28 2cdyA1 THR 28 HG23 0.01 -0.00 0.08 -0.04 1.22 1.26 2cdyA1 LYS 29 H -0.02 0.55 -0.11 -0.55 8.42 8.28 2cdyA1 LYS 29 HA -0.13 0.17 0.93 -0.75 4.32 4.54 2cdyA1 LYS 29 HB2 -0.24 0.05 0.17 -0.04 1.87 1.81 2cdyA1 LYS 29 HB3 -0.27 -0.04 0.02 -0.04 1.79 1.47 2cdyA1 LYS 29 HG2 -0.09 -0.02 -0.01 -0.04 1.46 1.31 2cdyA1 LYS 29 HG3 -0.12 -0.04 0.02 -0.04 1.46 1.28 2cdyA1 LYS 29 HD2 -0.11 -0.01 0.00 -0.04 1.69 1.52 2cdyA1 LYS 29 HD3 -0.10 0.14 -0.18 -0.04 1.68 1.50 2cdyA1 LYS 29 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.81 2cdyA1 LYS 29 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 2cdyA1 HIS 30 H -0.03 0.39 0.10 -0.55 8.41 8.33 2cdyA1 HIS 30 HA -0.33 0.01 0.36 -0.75 4.63 3.92 2cdyA1 HIS 30 HB2 -0.00 0.26 0.26 -0.04 3.26 3.73 2cdyA1 HIS 30 HB3 -0.36 -0.02 0.02 -0.04 3.20 2.79 2cdyA1 HIS 30 HD2 -0.13 0.02 -0.23 -0.04 6.97 6.59 2cdyA1 HIS 30 HE1 -0.10 -0.02 -0.03 -0.04 7.75 7.56 2cdyA1 HIS 31 H 0.20 0.56 0.06 -0.55 8.41 8.69 2cdyA1 HIS 31 HA 0.14 0.01 0.35 -0.75 4.63 4.37 2cdyA1 HIS 31 HB2 0.38 0.04 0.18 -0.04 3.26 3.81 2cdyA1 HIS 31 HB3 0.18 0.24 0.23 -0.04 3.20 3.81 2cdyA1 HIS 31 HD2 0.33 -0.15 0.02 -0.04 6.97 7.12 2cdyA1 HIS 31 HE1 0.51 0.02 -0.12 -0.04 7.75 8.12 2cdyA1 GLN 32 H -0.02 0.34 -0.27 -0.55 8.47 7.98 2cdyA1 GLN 32 HA -0.08 -0.02 0.35 -0.75 4.36 3.85 2cdyA1 GLN 32 HB2 -0.13 0.05 0.04 -0.04 2.15 2.07 2cdyA1 GLN 32 HB3 -0.10 0.13 -0.10 -0.04 2.02 1.92 2cdyA1 GLN 32 HG2 -0.08 0.05 0.02 -0.04 2.40 2.36 2cdyA1 GLN 32 HG3 -0.07 -0.08 -0.15 -0.04 2.39 2.05 2cdyA1 GLN 32 HE21 -0.06 -0.03 0.03 -0.04 6.97 6.86 2cdyA1 GLN 32 HE22 -0.05 -0.07 0.04 -0.04 7.69 7.57 2cdyA1 THR 33 H -0.14 0.58 -0.33 -0.55 8.28 7.84 2cdyA1 THR 33 HA -0.08 -0.03 0.48 -0.75 4.39 4.00 2cdyA1 THR 33 HB -0.38 0.15 0.16 -0.04 4.32 4.21 2cdyA1 THR 33 HG23 -0.13 -0.04 -0.07 -0.04 1.22 0.94 2cdyA1 TYR 34 H -0.14 0.48 -0.14 -0.55 8.29 7.94 2cdyA1 TYR 34 HA 0.07 -0.05 0.45 -0.75 4.56 4.28 2cdyA1 TYR 34 HB2 0.19 0.15 0.09 -0.04 3.06 3.45 2cdyA1 TYR 34 HB3 0.14 0.07 0.08 -0.04 2.98 3.23 2cdyA1 TYR 34 HD2 -0.03 -0.02 -0.06 -0.04 7.15 6.99 2cdyA1 TYR 34 HE2 -0.10 -0.05 -0.07 -0.04 6.85 6.58 2cdyA1 VAL 35 H 0.17 0.60 -0.11 -0.55 8.24 8.35 2cdyA1 VAL 35 HA 0.01 -0.00 0.38 -0.75 4.13 3.76 2cdyA1 VAL 35 HB -0.03 0.12 0.11 -0.04 2.12 2.28 2cdyA1 VAL 35 HG13 -0.06 -0.06 -0.34 -0.04 0.97 0.47 2cdyA1 VAL 35 HG23 -0.18 0.03 -0.15 -0.04 0.95 0.61 2cdyA1 ASP 36 H 0.01 0.65 -0.07 -0.55 8.40 8.45 2cdyA1 ASP 36 HA 0.00 0.02 0.37 -0.75 4.63 4.27 2cdyA1 ASP 36 HB2 -0.01 0.09 0.19 -0.04 2.71 2.93 2cdyA1 ASP 36 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 2cdyA1 ASN 37 H 0.05 0.71 -0.05 -0.55 8.53 8.70 2cdyA1 ASN 37 HA 0.04 0.01 0.49 -0.75 4.76 4.54 2cdyA1 ASN 37 HB2 0.12 0.09 0.11 -0.04 2.88 3.15 2cdyA1 ASN 37 HB3 0.08 -0.07 0.04 -0.04 2.79 2.80 2cdyA1 ASN 37 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.94 2cdyA1 ASN 37 HD22 0.07 -0.03 -0.04 -0.04 7.74 7.70 2cdyA1 ALA 38 H 0.13 0.61 -0.24 -0.55 8.40 8.35 2cdyA1 ALA 38 HA 0.11 -0.01 0.53 -0.75 4.34 4.21 2cdyA1 ALA 38 HB3 0.28 0.01 -0.06 -0.04 1.41 1.61 2cdyA1 ASN 39 H 0.05 0.68 -0.08 -0.55 8.53 8.63 2cdyA1 ASN 39 HA -0.11 -0.03 0.46 -0.75 4.76 4.33 2cdyA1 ASN 39 HB2 -0.01 0.15 0.19 -0.04 2.88 3.17 2cdyA1 ASN 39 HB3 -0.04 -0.05 0.05 -0.04 2.79 2.71 2cdyA1 ASN 39 HD21 -0.01 0.59 0.09 -0.04 7.03 7.66 2cdyA1 ASN 39 HD22 -0.02 -0.06 -0.02 -0.04 7.74 7.61 2cdyA1 LYS 40 H 0.01 0.50 -0.16 -0.55 8.42 8.22 2cdyA1 LYS 40 HA -0.00 0.03 0.50 -0.75 4.32 4.09 2cdyA1 LYS 40 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 2cdyA1 LYS 40 HB3 0.02 0.09 0.15 -0.04 1.79 2.01 2cdyA1 LYS 40 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2cdyA1 LYS 40 HG3 0.01 -0.00 -0.20 -0.04 1.46 1.23 2cdyA1 LYS 40 HD2 0.00 -0.01 0.10 -0.04 1.69 1.74 2cdyA1 LYS 40 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2cdyA1 LYS 40 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2cdyA1 LYS 40 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2cdyA1 ALA 41 H 0.03 0.46 -0.21 -0.55 8.40 8.13 2cdyA1 ALA 41 HA 0.02 0.01 0.41 -0.75 4.34 4.02 2cdyA1 ALA 41 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2cdyA1 LEU 42 H -0.01 0.42 -0.32 -0.55 8.37 7.91 2cdyA1 LEU 42 HA 0.03 0.02 0.47 -0.75 4.35 4.12 2cdyA1 LEU 42 HB2 -0.10 0.09 0.09 -0.04 1.64 1.68 2cdyA1 LEU 42 HB3 -0.05 -0.10 -0.01 -0.04 1.64 1.44 2cdyA1 LEU 42 HG 0.01 0.12 -0.04 -0.04 1.64 1.68 2cdyA1 LEU 42 HD13 -0.24 -0.02 -0.11 -0.04 0.93 0.51 2cdyA1 LEU 42 HD23 0.07 -0.03 -0.20 -0.04 0.89 0.70 2cdyA1 GLU 43 H -0.00 0.36 -0.35 -0.55 8.60 8.06 2cdyA1 GLU 43 HA -0.01 0.04 0.30 -0.75 4.29 3.86 2cdyA1 GLU 43 HB2 -0.00 0.15 0.17 -0.04 2.09 2.37 2cdyA1 GLU 43 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.88 2cdyA1 GLU 43 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.32 2cdyA1 GLU 43 HG3 -0.02 0.22 0.13 -0.04 2.34 2.64 2cdyA1 GLY 44 H 0.02 0.17 -0.21 -0.55 8.43 7.86 2cdyA1 GLY 44 HA2 0.01 0.15 0.62 -0.51 4.01 4.29 2cdyA1 GLY 44 HA3 0.02 -0.05 0.36 -0.51 4.01 3.83 2cdyA1 THR 45 H 0.04 0.52 -0.31 -0.55 8.28 7.98 2cdyA1 THR 45 HA 0.10 0.18 0.97 -0.75 4.39 4.89 2cdyA1 THR 45 HB 0.39 -0.09 0.14 -0.04 4.32 4.71 2cdyA1 THR 45 HG23 0.08 0.01 -0.26 -0.04 1.22 1.01 2cdyA1 GLU 46 H 0.09 0.19 0.15 -0.55 8.60 8.48 2cdyA1 GLU 46 HA -0.09 0.20 0.78 -0.75 4.29 4.43 2cdyA1 GLU 46 HB2 -0.42 0.03 0.10 -0.04 2.09 1.76 2cdyA1 GLU 46 HB3 -0.26 0.02 0.19 -0.04 1.99 1.90 2cdyA1 GLU 46 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.26 2cdyA1 GLU 46 HG3 -0.09 0.01 0.04 -0.04 2.34 2.26 2cdyA1 PHE 47 H 0.19 0.13 -0.37 -0.55 8.34 7.74 2cdyA1 PHE 47 HA 0.01 0.21 0.76 -0.75 4.62 4.84 2cdyA1 PHE 47 HB2 0.01 0.04 0.00 -0.04 3.15 3.15 2cdyA1 PHE 47 HB3 0.03 0.02 0.08 -0.04 3.06 3.15 2cdyA1 PHE 47 HD2 0.01 -0.05 -0.02 -0.04 7.28 7.18 2cdyA1 PHE 47 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 2cdyA1 PHE 47 HZ 0.01 0.12 -0.21 -0.04 7.32 7.20 2cdyA1 ALA 48 H 0.03 0.21 -0.17 -0.55 8.40 7.92 2cdyA1 ALA 48 HA -0.05 0.09 0.36 -0.75 4.34 3.97 2cdyA1 ALA 48 HB3 -0.04 0.07 0.05 -0.04 1.41 1.45 2cdyA1 ASP 49 H 0.00 0.03 -0.45 -0.55 8.40 7.44 2cdyA1 ASP 49 HA 0.01 0.24 0.70 -0.75 4.63 4.83 2cdyA1 ASP 49 HB2 -0.00 -0.00 0.06 -0.04 2.71 2.73 2cdyA1 ASP 49 HB3 -0.01 -0.00 -0.06 -0.04 2.70 2.59 2cdyA1 LEU 50 H 0.07 0.19 -0.26 -0.55 8.37 7.83 2cdyA1 LEU 50 HA 0.06 0.12 0.61 -0.75 4.35 4.40 2cdyA1 LEU 50 HB2 0.15 0.12 0.06 -0.04 1.64 1.93 2cdyA1 LEU 50 HB3 0.13 0.01 -0.12 -0.04 1.64 1.62 2cdyA1 LEU 50 HG 0.07 -0.01 -0.02 -0.04 1.64 1.64 2cdyA1 LEU 50 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 2cdyA1 LEU 50 HD23 0.19 -0.01 -0.11 -0.04 0.89 0.92 2cdyA1 PRO 51 HA 0.15 0.16 0.57 -0.51 4.44 4.82 2cdyA1 PRO 51 HB2 0.04 -0.17 0.01 -0.04 2.28 2.12 2cdyA1 PRO 51 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 2cdyA1 PRO 51 HG2 0.04 0.04 0.08 -0.04 2.03 2.14 2cdyA1 PRO 51 HG3 0.06 0.12 0.08 -0.04 2.03 2.24 2cdyA1 PRO 51 HD2 0.06 0.02 0.20 -0.04 3.68 3.92 2cdyA1 PRO 51 HD3 0.06 0.26 0.23 -0.04 3.65 4.15 2cdyA1 VAL 52 H 0.03 0.21 0.14 -0.55 8.24 8.07 2cdyA1 VAL 52 HA 0.11 0.12 0.21 -0.75 4.13 3.81 2cdyA1 VAL 52 HB -0.59 0.07 0.09 -0.04 2.12 1.65 2cdyA1 VAL 52 HG13 -0.31 0.01 -0.04 -0.04 0.97 0.59 2cdyA1 VAL 52 HG23 -0.16 -0.01 -0.01 -0.04 0.95 0.73 2cdyA1 GLU 53 H -0.05 0.10 -0.20 -0.55 8.60 7.90 2cdyA1 GLU 53 HA -0.08 0.08 0.39 -0.75 4.29 3.92 2cdyA1 GLN 54 H 0.02 0.21 -0.39 -0.55 8.47 7.76 2cdyA1 GLN 54 HA 0.01 0.14 0.70 -0.75 4.36 4.45 2cdyA1 GLN 54 HB2 0.06 0.10 0.08 -0.04 2.15 2.35 2cdyA1 GLN 54 HB3 0.05 0.00 -0.01 -0.04 2.02 2.02 2cdyA1 GLN 54 HG2 0.02 -0.08 -0.04 -0.04 2.40 2.25 2cdyA1 GLN 54 HG3 0.03 0.02 0.01 -0.04 2.39 2.41 2cdyA1 GLN 54 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.88 2cdyA1 GLN 54 HE22 -0.00 -0.05 -0.13 -0.04 7.69 7.46 2cdyA1 LEU 55 H 0.09 0.54 -0.10 -0.55 8.37 8.34 2cdyA1 LEU 55 HA 0.13 0.02 0.29 -0.75 4.35 4.03 2cdyA1 LEU 55 HB2 0.20 0.08 -0.02 -0.04 1.64 1.85 2cdyA1 LEU 55 HB3 0.14 0.08 0.07 -0.04 1.64 1.89 2cdyA1 LEU 55 HG 0.05 -0.03 -0.44 -0.04 1.64 1.18 2cdyA1 LEU 55 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 2cdyA1 LEU 55 HD23 0.21 0.00 -0.08 -0.04 0.89 0.98 2cdyA1 ILE 56 H -0.00 0.49 -0.25 -0.55 8.25 7.93 2cdyA1 ILE 56 HA -0.03 0.02 0.32 -0.75 4.18 3.74 2cdyA1 ILE 56 HB -0.08 -0.06 0.00 -0.04 1.89 1.71 2cdyA1 ILE 56 HG12 -0.07 0.13 0.02 -0.04 1.49 1.52 2cdyA1 ILE 56 HG13 -0.08 0.13 -0.27 -0.04 1.21 0.95 2cdyA1 ILE 56 HG23 -0.05 0.03 -0.16 -0.04 0.93 0.70 2cdyA1 ILE 56 HD13 -0.17 -0.04 -0.10 -0.04 0.88 0.54 2cdyA1 GLN 57 H -0.01 0.29 -0.60 -0.55 8.47 7.60 2cdyA1 GLN 57 HA -0.04 0.23 0.77 -0.75 4.36 4.56 2cdyA1 GLN 57 HB2 -0.00 0.12 0.10 -0.04 2.15 2.33 2cdyA1 GLN 57 HB3 -0.02 -0.09 0.19 -0.04 2.02 2.07 2cdyA1 GLN 57 HG2 -0.06 0.22 0.07 -0.04 2.40 2.59 2cdyA1 GLN 57 HG3 -0.04 0.18 0.06 -0.04 2.39 2.54 2cdyA1 GLN 57 HE21 -0.03 -0.11 -0.03 -0.04 6.97 6.76 2cdyA1 GLN 57 HE22 -0.04 0.49 0.02 -0.04 7.69 8.12 2cdyA1 GLN 58 H -0.00 0.49 -0.43 -0.55 8.47 7.97 2cdyA1 GLN 58 HA 0.02 0.14 0.87 -0.75 4.36 4.63 2cdyA1 GLN 58 HB2 0.10 0.11 0.06 -0.04 2.15 2.38 2cdyA1 GLN 58 HB3 0.14 -0.12 0.15 -0.04 2.02 2.16 2cdyA1 GLN 58 HG2 0.07 0.01 -0.10 -0.04 2.40 2.34 2cdyA1 GLN 58 HG3 0.06 0.13 -0.32 -0.04 2.39 2.23 2cdyA1 GLN 58 HE21 0.07 -0.04 -0.08 -0.04 6.97 6.88 2cdyA1 GLN 58 HE22 0.06 0.05 -0.11 -0.04 7.69 7.65 2cdyA1 LEU 59 H -0.04 0.29 -0.11 -0.55 8.37 7.97 2cdyA1 LEU 59 HA -0.13 0.07 0.27 -0.75 4.35 3.81 2cdyA1 LEU 59 HB2 -0.04 0.04 0.08 -0.04 1.64 1.67 2cdyA1 LEU 59 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 2cdyA1 LEU 59 HG -0.04 0.09 0.09 -0.04 1.64 1.74 2cdyA1 LEU 59 HD13 -0.03 0.00 0.07 -0.04 0.93 0.93 2cdyA1 LEU 59 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 2cdyA1 ASP 60 H -0.03 0.12 -0.25 -0.55 8.40 7.69 2cdyA1 ASP 60 HA -0.03 0.09 0.47 -0.75 4.63 4.41 2cdyA1 ASP 60 HB2 -0.01 0.00 0.03 -0.04 2.71 2.70 2cdyA1 ASP 60 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 2cdyA1 ARG 61 H -0.04 0.32 -0.40 -0.55 8.46 7.79 2cdyA1 ARG 61 HA 0.04 0.08 0.55 -0.75 4.34 4.26 2cdyA1 ARG 61 HB2 0.13 0.17 0.04 -0.04 1.90 2.19 2cdyA1 ARG 61 HB3 0.24 -0.06 0.05 -0.04 1.80 1.99 2cdyA1 ARG 61 HG2 0.07 -0.02 -0.04 -0.04 1.67 1.63 2cdyA1 ARG 61 HG3 0.05 -0.09 -0.03 -0.04 1.67 1.56 2cdyA1 ARG 61 HD2 0.07 -0.00 0.01 -0.04 3.22 3.26 2cdyA1 ARG 61 HD3 0.17 0.04 0.02 -0.04 3.22 3.40 2cdyA1 VAL 62 H -0.23 0.21 -0.25 -0.55 8.24 7.43 2cdyA1 VAL 62 HA -0.52 0.03 0.42 -0.75 4.13 3.31 2cdyA1 VAL 62 HB -0.41 -0.04 0.04 -0.04 2.12 1.67 2cdyA1 VAL 62 HG13 -0.95 0.01 -0.04 -0.04 0.97 -0.05 2cdyA1 VAL 62 HG23 -0.16 0.13 -0.18 -0.04 0.95 0.71 2cdyA1 PRO 63 HA 0.01 0.07 0.49 -0.51 4.44 4.50 2cdyA1 PRO 63 HB2 0.00 -0.11 0.04 -0.04 2.28 2.17 2cdyA1 PRO 63 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 2cdyA1 PRO 63 HG2 0.05 0.11 0.10 -0.04 2.03 2.25 2cdyA1 PRO 63 HG3 0.08 0.08 0.14 -0.04 2.03 2.28 2cdyA1 PRO 63 HD2 -0.07 0.08 0.17 -0.04 3.68 3.82 2cdyA1 PRO 63 HD3 0.10 0.14 0.22 -0.04 3.65 4.07 2cdyA1 ALA 64 H 0.00 0.16 0.20 -0.55 8.40 8.22 2cdyA1 ALA 64 HA -0.01 0.17 0.38 -0.75 4.34 4.13 2cdyA1 ALA 64 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2cdyA1 ASP 65 H 0.00 0.10 -0.13 -0.55 8.40 7.82 2cdyA1 ASP 65 HA 0.01 0.10 0.48 -0.75 4.63 4.46 2cdyA1 ASP 65 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 2cdyA1 ASP 65 HB3 0.01 -0.01 0.09 -0.04 2.70 2.76 2cdyA1 LYS 66 H -0.01 0.38 -0.48 -0.55 8.42 7.75 2cdyA1 LYS 66 HA 0.00 0.13 0.86 -0.75 4.32 4.56 2cdyA1 LYS 66 HB2 -0.03 0.10 0.02 -0.04 1.87 1.92 2cdyA1 LYS 66 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2cdyA1 LYS 66 HG2 0.01 0.01 0.02 -0.04 1.46 1.45 2cdyA1 LYS 66 HG3 0.01 -0.14 -0.22 -0.04 1.46 1.07 2cdyA1 LYS 66 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 2cdyA1 LYS 66 HD3 0.01 0.20 0.04 -0.04 1.68 1.89 2cdyA1 LYS 66 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.88 2cdyA1 LYS 66 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 2cdyA1 LYS 67 H -0.02 0.37 -0.20 -0.55 8.42 8.02 2cdyA1 LYS 67 HA -0.05 0.09 0.27 -0.75 4.32 3.87 2cdyA1 LYS 67 HB2 -0.03 0.14 0.09 -0.04 1.87 2.03 2cdyA1 LYS 67 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 2cdyA1 LYS 67 HG2 -0.01 -0.09 -0.21 -0.04 1.46 1.11 2cdyA1 LYS 67 HG3 -0.04 0.08 -0.01 -0.04 1.46 1.45 2cdyA1 LYS 67 HD2 -0.02 0.11 -0.03 -0.04 1.69 1.70 2cdyA1 LYS 67 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 2cdyA1 LYS 67 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2cdyA1 LYS 67 HE3 -0.02 -0.06 -0.21 -0.04 2.99 2.66 2cdyA1 GLY 68 H 0.01 0.20 -0.10 -0.55 8.43 7.99 2cdyA1 GLY 68 HA2 0.02 0.08 0.41 -0.51 4.01 4.01 2cdyA1 GLY 68 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 2cdyA1 ALA 69 H 0.03 0.17 -0.25 -0.55 8.40 7.80 2cdyA1 ALA 69 HA 0.07 0.01 0.28 -0.75 4.34 3.95 2cdyA1 ALA 69 HB3 0.04 0.05 0.08 -0.04 1.41 1.53 2cdyA1 LEU 70 H 0.02 0.54 -0.24 -0.55 8.37 8.15 2cdyA1 LEU 70 HA 0.06 -0.03 0.53 -0.75 4.35 4.17 2cdyA1 LEU 70 HB2 -0.03 0.15 0.10 -0.04 1.64 1.82 2cdyA1 LEU 70 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.52 2cdyA1 LEU 70 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2cdyA1 LEU 70 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 2cdyA1 LEU 70 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.82 2cdyA1 ARG 71 H 0.01 0.65 0.00 -0.55 8.46 8.57 2cdyA1 ARG 71 HA -0.01 0.02 0.48 -0.75 4.34 4.07 2cdyA1 ARG 71 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 2cdyA1 ARG 71 HB3 0.02 0.11 0.22 -0.04 1.80 2.11 2cdyA1 ARG 71 HG2 0.04 -0.04 -0.32 -0.04 1.67 1.31 2cdyA1 ARG 71 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.57 2cdyA1 ARG 71 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2cdyA1 ARG 71 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 2cdyA1 ASN 72 H 0.06 0.61 -0.15 -0.55 8.53 8.50 2cdyA1 ASN 72 HA 0.07 -0.01 0.44 -0.75 4.76 4.51 2cdyA1 ASN 72 HB2 0.11 0.09 0.10 -0.04 2.88 3.14 2cdyA1 ASN 72 HB3 0.17 -0.05 -0.03 -0.04 2.79 2.83 2cdyA1 ASN 72 HD21 0.10 -0.03 -0.04 -0.04 7.03 7.01 2cdyA1 ASN 72 HD22 0.11 -0.01 -0.08 -0.04 7.74 7.72 2cdyA1 ASN 73 H 0.08 0.61 -0.03 -0.55 8.53 8.65 2cdyA1 ASN 73 HA 0.15 0.05 0.68 -0.75 4.76 4.88 2cdyA1 ASN 73 HB2 0.13 0.16 0.07 -0.04 2.88 3.19 2cdyA1 ASN 73 HB3 0.20 0.11 0.08 -0.04 2.79 3.14 2cdyA1 ASN 73 HD21 0.12 -0.08 -0.01 -0.04 7.03 7.02 2cdyA1 ASN 73 HD22 0.11 0.26 0.07 -0.04 7.74 8.13 2cdyA1 ALA 74 H 0.08 0.47 0.18 -0.55 8.40 8.59 2cdyA1 ALA 74 HA 0.14 0.02 0.58 -0.75 4.34 4.32 2cdyA1 ALA 74 HB3 0.10 0.04 0.07 -0.04 1.41 1.59 2cdyA1 GLY 75 H -0.02 0.40 -0.26 -0.55 8.43 8.00 2cdyA1 GLY 75 HA2 -0.13 -0.08 0.41 -0.51 4.01 3.70 2cdyA1 GLY 75 HA3 -0.09 0.42 0.32 -0.51 4.01 4.15 2cdyA1 GLY 76 H -0.22 0.43 -0.29 -0.55 8.43 7.81 2cdyA1 GLY 76 HA2 -0.40 -0.02 0.38 -0.51 4.01 3.45 2cdyA1 GLY 76 HA3 -1.08 0.05 0.33 -0.51 4.01 2.80 2cdyA1 HIS 77 H 0.07 0.58 -0.30 -0.55 8.41 8.21 2cdyA1 HIS 77 HA 0.15 -0.01 0.44 -0.75 4.63 4.45 2cdyA1 HIS 77 HB2 0.14 0.02 -0.04 -0.04 3.26 3.34 2cdyA1 HIS 77 HB3 -0.09 0.08 0.16 -0.04 3.20 3.31 2cdyA1 HIS 77 HD2 -1.12 -0.03 -0.03 -0.04 6.97 5.75 2cdyA1 HIS 77 HE1 0.11 0.13 0.04 -0.04 7.75 7.99 2cdyA1 ALA 78 H -0.16 0.79 -0.02 -0.55 8.40 8.47 2cdyA1 ALA 78 HA -0.34 -0.06 0.38 -0.75 4.34 3.57 2cdyA1 ALA 78 HB3 -0.21 0.01 -0.01 -0.04 1.41 1.16 2cdyA1 ASN 79 H -0.33 0.66 -0.22 -0.55 8.53 8.08 2cdyA1 ASN 79 HA -0.42 -0.01 0.21 -0.75 4.76 3.79 2cdyA1 ASN 79 HB2 -0.77 0.05 0.06 -0.04 2.88 2.19 2cdyA1 ASN 79 HB3 -2.36 -0.09 -0.11 -0.04 2.79 0.19 2cdyA1 ASN 79 HD21 -0.29 0.17 -0.49 -0.04 7.03 6.37 2cdyA1 ASN 79 HD22 -0.67 -0.12 -0.15 -0.04 7.74 6.76 2cdyA1 HIS 80 H -0.33 0.63 -0.06 -0.55 8.41 8.10 2cdyA1 HIS 80 HA -0.41 -0.01 0.52 -0.75 4.63 3.97 2cdyA1 HIS 80 HB2 -0.98 0.15 0.14 -0.04 3.26 2.53 2cdyA1 HIS 80 HB3 -0.68 -0.06 0.02 -0.04 3.20 2.45 2cdyA1 HIS 80 HD2 -0.55 -0.03 -0.03 -0.04 6.97 6.32 2cdyA1 HIS 80 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 2cdyA1 SER 81 H -0.20 0.54 -0.23 -0.55 8.46 8.02 2cdyA1 SER 81 HA 0.32 0.01 0.39 -0.75 4.49 4.46 2cdyA1 SER 81 HB2 -0.16 0.09 0.16 -0.04 3.95 4.00 2cdyA1 SER 81 HB3 0.03 -0.06 0.03 -0.04 3.93 3.89 2cdyA1 MET 82 H -0.12 0.51 -0.11 -0.55 8.47 8.21 2cdyA1 MET 82 HA 0.03 0.02 0.44 -0.75 4.52 4.26 2cdyA1 MET 82 HB2 -0.04 0.05 0.06 -0.04 2.15 2.18 2cdyA1 MET 82 HB3 0.02 0.10 0.00 -0.04 2.03 2.11 2cdyA1 MET 82 HG2 0.12 -0.04 -0.22 -0.04 2.63 2.45 2cdyA1 MET 82 HG3 0.06 -0.00 -0.08 -0.04 2.56 2.50 2cdyA1 MET 82 HE3 0.38 0.01 -0.32 -0.04 2.10 2.12 2cdyA1 PHE 83 H -0.06 0.48 -0.24 -0.55 8.34 7.97 2cdyA1 PHE 83 HA 0.05 0.01 0.32 -0.75 4.62 4.24 2cdyA1 PHE 83 HB2 0.01 0.11 0.08 -0.04 3.15 3.31 2cdyA1 PHE 83 HB3 -0.67 0.07 0.17 -0.04 3.06 2.58 2cdyA1 PHE 83 HD2 -0.34 0.09 -0.00 -0.04 7.28 6.99 2cdyA1 PHE 83 HE2 0.06 0.01 0.06 -0.04 7.38 7.47 2cdyA1 PHE 83 HZ 0.14 0.04 0.03 -0.04 7.32 7.49 2cdyA1 TRP 84 H -0.34 0.55 -0.13 -0.55 7.97 7.51 2cdyA1 TRP 84 HA 0.04 -0.03 0.32 -0.75 4.62 4.20 2cdyA1 TRP 84 HB2 0.05 0.11 0.06 -0.04 3.23 3.40 2cdyA1 TRP 84 HB3 -0.06 -0.10 0.08 -0.04 3.23 3.11 2cdyA1 TRP 84 HD1 0.27 0.01 -0.04 -0.04 7.22 7.42 2cdyA1 TRP 84 HE1 1.08 -0.06 -0.11 -0.04 10.20 11.07 2cdyA1 TRP 84 HE3 0.10 0.02 -0.07 -0.04 7.59 7.60 2cdyA1 TRP 84 HZ2 0.24 0.01 -0.12 -0.04 7.44 7.53 2cdyA1 TRP 84 HZ3 0.27 -0.03 -0.06 -0.04 7.13 7.27 2cdyA1 TRP 84 HH2 -0.45 -0.10 -0.19 -0.04 7.19 6.41 2cdyA1 GLN 85 H 0.17 0.33 -0.30 -0.55 8.47 8.13 2cdyA1 GLN 85 HA 0.14 0.05 0.49 -0.75 4.36 4.29 2cdyA1 GLN 85 HB2 0.09 0.16 0.15 -0.04 2.15 2.51 2cdyA1 GLN 85 HB3 0.08 -0.10 0.08 -0.04 2.02 2.03 2cdyA1 GLN 85 HG2 0.10 -0.05 0.04 -0.04 2.40 2.45 2cdyA1 GLN 85 HG3 0.16 0.20 0.10 -0.04 2.39 2.81 2cdyA1 GLN 85 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 2cdyA1 GLN 85 HE22 0.06 -0.02 0.02 -0.04 7.69 7.71 2cdyA1 ILE 86 H 0.07 0.40 -0.13 -0.55 8.25 8.04 2cdyA1 ILE 86 HA -0.01 0.08 0.80 -0.75 4.18 4.29 2cdyA1 ILE 86 HB -0.06 -0.12 0.21 -0.04 1.89 1.88 2cdyA1 ILE 86 HG12 0.19 -0.22 -0.01 -0.04 1.49 1.42 2cdyA1 ILE 86 HG13 0.12 0.25 0.07 -0.04 1.21 1.62 2cdyA1 ILE 86 HG23 0.07 0.01 -0.05 -0.04 0.93 0.92 2cdyA1 ILE 86 HD13 0.19 0.01 -0.11 -0.04 0.88 0.93 2cdyA1 MET 87 H 0.05 0.30 -0.32 -0.55 8.47 7.96 2cdyA1 MET 87 HA -0.21 0.22 0.94 -0.75 4.52 4.72 2cdyA1 MET 87 HB2 0.02 0.05 0.05 -0.04 2.15 2.23 2cdyA1 MET 87 HB3 -0.18 -0.06 0.06 -0.04 2.03 1.82 2cdyA1 MET 87 HG2 -0.20 0.00 -0.10 -0.04 2.63 2.29 2cdyA1 MET 87 HG3 -0.27 0.13 -0.06 -0.04 2.56 2.32 2cdyA1 MET 87 HE3 -0.18 -0.00 -0.09 -0.04 2.10 1.79 2cdyA1 GLY 88 H -0.19 0.72 0.31 -0.55 8.43 8.72 2cdyA1 GLY 88 HA2 -0.25 -0.01 0.37 -0.51 4.01 3.62 2cdyA1 GLY 88 HA3 -0.05 0.02 0.33 -0.51 4.01 3.79 2cdyA1 GLN 89 H -0.10 0.08 0.12 -0.55 8.47 8.02 2cdyA1 GLN 89 HA -0.05 0.18 0.84 -0.75 4.36 4.58 2cdyA1 GLN 89 HB2 -0.02 0.03 0.22 -0.04 2.15 2.34 2cdyA1 GLN 89 HB3 -0.09 0.02 0.13 -0.04 2.02 2.04 2cdyA1 GLN 89 HG2 0.00 -0.04 0.10 -0.04 2.40 2.42 2cdyA1 GLN 89 HG3 0.00 0.03 -0.19 -0.04 2.39 2.19 2cdyA1 GLN 89 HE21 0.04 -0.09 0.07 -0.04 6.97 6.96 2cdyA1 GLN 89 HE22 0.06 0.06 0.07 -0.04 7.69 7.85 2cdyA1 GLY 90 H 0.02 0.18 0.20 -0.55 8.43 8.28 2cdyA1 GLY 90 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 2cdyA1 GLY 90 HA3 0.02 -0.01 0.38 -0.51 4.01 3.88 2cdyA1 GLN 91 H 0.00 0.10 -0.31 -0.55 8.47 7.72 2cdyA1 GLN 91 HA 0.03 0.11 0.45 -0.75 4.36 4.20 2cdyA1 GLN 91 HB2 -0.03 0.19 -0.10 -0.04 2.15 2.17 2cdyA1 GLN 91 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.98 2cdyA1 GLN 91 HG2 -0.04 -0.03 -0.77 -0.04 2.40 1.52 2cdyA1 GLN 91 HG3 -0.09 0.10 -0.45 -0.04 2.39 1.92 2cdyA1 GLN 91 HE21 0.02 -0.10 -0.07 -0.04 6.97 6.77 2cdyA1 GLN 91 HE22 -0.01 0.13 -0.20 -0.04 7.69 7.57 2cdyA1 ALA 96 HA 0.04 -0.07 0.18 -0.75 4.34 3.73 2cdyA1 ALA 96 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 2cdyA1 ASN 97 H 0.08 0.10 0.05 -0.55 8.53 8.22 2cdyA1 ASN 97 HA 0.07 0.02 0.50 -0.75 4.76 4.59 2cdyA1 ASN 97 HB2 0.10 0.03 0.17 -0.04 2.88 3.13 2cdyA1 ASN 97 HB3 0.22 0.10 0.21 -0.04 2.79 3.28 2cdyA1 ASN 97 HD21 0.03 0.55 0.04 -0.04 7.03 7.61 2cdyA1 ASN 97 HD22 0.14 0.44 0.14 -0.04 7.74 8.41 2cdyA1 GLN 98 H -0.13 0.27 0.31 -0.55 8.47 8.38 2cdyA1 GLN 98 HA -1.22 0.09 0.50 -0.75 4.36 2.98 2cdyA1 GLN 98 HB2 -1.66 -0.07 0.13 -0.04 2.15 0.51 2cdyA1 GLN 98 HB3 -0.59 0.09 -0.16 -0.04 2.02 1.32 2cdyA1 GLN 98 HG2 -0.25 0.14 -0.06 -0.04 2.40 2.18 2cdyA1 GLN 98 HG3 -0.43 0.09 -0.13 -0.04 2.39 1.88 2cdyA1 GLN 98 HE21 -0.18 -0.10 -0.00 -0.04 6.97 6.64 2cdyA1 GLN 98 HE22 -0.32 0.15 -0.00 -0.04 7.69 7.48 2cdyA1 PRO 99 HA -0.32 0.11 0.62 -0.51 4.44 4.35 2cdyA1 PRO 99 HB2 -0.38 -0.05 0.06 -0.04 2.28 1.87 2cdyA1 PRO 99 HB3 -0.46 0.06 0.08 -0.04 2.02 1.65 2cdyA1 PRO 99 HG2 -0.83 -0.03 -0.09 -0.04 2.03 1.05 2cdyA1 PRO 99 HG3 -1.22 0.07 -0.04 -0.04 2.03 0.80 2cdyA1 PRO 99 HD2 -2.40 0.08 0.18 -0.04 3.68 1.50 2cdyA1 PRO 99 HD3 -3.24 0.17 0.13 -0.04 3.65 0.66 2cdyA1 SER 100 H -0.17 0.21 0.21 -0.55 8.46 8.16 2cdyA1 SER 100 HA -0.18 0.19 0.71 -0.75 4.49 4.46 2cdyA1 SER 100 HB2 -0.08 -0.01 -0.01 -0.04 3.95 3.82 2cdyA1 SER 100 HB3 -0.07 -0.05 0.10 -0.04 3.93 3.87 2cdyA1 GLY 101 H -0.08 0.20 0.15 -0.55 8.43 8.15 2cdyA1 GLY 101 HA2 -0.04 0.12 0.36 -0.51 4.01 3.94 2cdyA1 GLY 101 HA3 -0.03 0.05 0.29 -0.51 4.01 3.82 2cdyA1 GLU 102 H 0.01 0.19 0.22 -0.55 8.60 8.48 2cdyA1 GLU 102 HA -0.00 0.07 0.26 -0.75 4.29 3.86 2cdyA1 LEU 103 H -0.06 0.17 -0.02 -0.55 8.37 7.91 2cdyA1 LEU 103 HA -0.67 0.12 0.46 -0.75 4.35 3.51 2cdyA1 LEU 103 HB2 -0.10 0.04 0.11 -0.04 1.64 1.65 2cdyA1 LEU 103 HB3 -0.13 0.03 0.11 -0.04 1.64 1.61 2cdyA1 LEU 103 HG -0.23 -0.03 -0.26 -0.04 1.64 1.08 2cdyA1 LEU 103 HD13 -0.28 0.01 -0.05 -0.04 0.93 0.57 2cdyA1 LEU 103 HD23 0.22 0.01 -0.15 -0.04 0.89 0.92 2cdyA1 LEU 104 H -0.19 0.32 -0.41 -0.55 8.37 7.54 2cdyA1 LEU 104 HA -0.24 0.03 0.30 -0.75 4.35 3.69 2cdyA1 LEU 104 HB2 -0.27 -0.00 -0.37 -0.04 1.64 0.96 2cdyA1 LEU 104 HB3 -0.15 0.10 -0.19 -0.04 1.64 1.36 2cdyA1 LEU 104 HG -0.12 -0.01 -0.23 -0.04 1.64 1.23 2cdyA1 LEU 104 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 2cdyA1 LEU 104 HD23 -0.18 0.06 -0.02 -0.04 0.89 0.71 2cdyA1 ASP 105 H -0.10 0.46 -0.25 -0.55 8.40 7.95 2cdyA1 ASP 105 HA -0.05 0.01 0.41 -0.75 4.63 4.24 2cdyA1 ASP 105 HB2 -0.03 0.09 0.12 -0.04 2.71 2.85 2cdyA1 ASP 105 HB3 -0.02 0.01 -0.01 -0.04 2.70 2.64 2cdyA1 ALA 106 H -0.15 0.55 -0.17 -0.55 8.40 8.09 2cdyA1 ALA 106 HA -0.05 0.04 0.53 -0.75 4.34 4.11 2cdyA1 ALA 106 HB3 -0.20 0.03 0.11 -0.04 1.41 1.30 2cdyA1 ILE 107 H -0.13 0.55 -0.18 -0.55 8.25 7.94 2cdyA1 ILE 107 HA 0.18 0.05 0.44 -0.75 4.18 4.10 2cdyA1 ILE 107 HB -0.10 0.07 0.09 -0.04 1.89 1.91 2cdyA1 ILE 107 HG12 -0.26 -0.02 -0.05 -0.04 1.49 1.12 2cdyA1 ILE 107 HG13 -0.16 0.08 -0.05 -0.04 1.21 1.03 2cdyA1 ILE 107 HG23 0.14 -0.04 -0.31 -0.04 0.93 0.68 2cdyA1 ILE 107 HD13 -0.36 -0.03 -0.14 -0.04 0.88 0.32 2cdyA1 ASN 108 H -0.03 0.64 -0.18 -0.55 8.53 8.42 2cdyA1 ASN 108 HA 0.05 -0.09 0.01 -0.75 4.76 3.98 2cdyA1 ASN 108 HB2 -0.03 0.11 0.11 -0.04 2.88 3.03 2cdyA1 ASN 108 HB3 -0.01 0.03 -0.05 -0.04 2.79 2.72 2cdyA1 ASN 108 HD21 -0.05 -0.07 -0.06 -0.04 7.03 6.81 2cdyA1 ASN 108 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.60 2cdyA1 SER 109 H -0.04 0.41 -0.26 -0.55 8.46 8.03 2cdyA1 SER 109 HA -0.03 0.06 0.32 -0.75 4.49 4.08 2cdyA1 SER 109 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 2cdyA1 SER 109 HB3 -0.03 0.04 0.11 -0.04 3.93 4.01 2cdyA1 ALA 110 H -0.14 0.46 -0.15 -0.55 8.40 8.02 2cdyA1 ALA 110 HA -0.25 0.08 0.57 -0.75 4.34 3.99 2cdyA1 ALA 110 HB3 -0.68 -0.01 0.12 -0.04 1.41 0.80 2cdyA1 PHE 111 H -0.03 0.47 -0.13 -0.55 8.34 8.10 2cdyA1 PHE 111 HA 0.06 0.22 0.84 -0.75 4.62 4.99 2cdyA1 PHE 111 HB2 0.11 0.07 0.02 -0.04 3.15 3.31 2cdyA1 PHE 111 HB3 0.12 -0.09 -0.02 -0.04 3.06 3.04 2cdyA1 PHE 111 HD2 0.09 0.04 -0.01 -0.04 7.28 7.36 2cdyA1 PHE 111 HE2 0.09 -0.06 -0.11 -0.04 7.38 7.27 2cdyA1 PHE 111 HZ 0.23 -0.06 -0.40 -0.04 7.32 7.05 2cdyA1 GLY 112 H 0.06 0.47 -0.11 -0.55 8.43 8.31 2cdyA1 GLY 112 HA2 0.03 0.08 0.41 -0.51 4.01 4.02 2cdyA1 GLY 112 HA3 0.06 0.08 0.71 -0.51 4.01 4.34 2cdyA1 SER 113 H 0.14 0.34 -0.40 -0.55 8.46 8.00 2cdyA1 SER 113 HA 0.05 0.13 0.50 -0.75 4.49 4.41 2cdyA1 SER 113 HB2 0.02 -0.09 0.11 -0.04 3.95 3.95 2cdyA1 SER 113 HB3 0.02 0.29 -0.15 -0.04 3.93 4.05 2cdyA1 PHE 114 H 0.11 0.22 0.10 -0.55 8.34 8.23 2cdyA1 PHE 114 HA -0.05 0.11 0.50 -0.75 4.62 4.42 2cdyA1 PHE 114 HB2 -0.22 0.03 0.10 -0.04 3.15 3.02 2cdyA1 PHE 114 HB3 -0.18 0.01 0.10 -0.04 3.06 2.96 2cdyA1 PHE 114 HD2 -0.31 -0.02 -0.03 -0.04 7.28 6.88 2cdyA1 PHE 114 HE2 -0.47 0.09 0.01 -0.04 7.38 6.98 2cdyA1 PHE 114 HZ -0.00 0.09 0.05 -0.04 7.32 7.42 2cdyA1 ASP 115 H -0.04 0.11 -0.09 -0.55 8.40 7.83 2cdyA1 ASP 115 HA -0.39 0.13 0.43 -0.75 4.63 4.04 2cdyA1 ASP 115 HB2 -0.07 -0.03 0.05 -0.04 2.71 2.63 2cdyA1 ASP 115 HB3 -0.12 0.06 -0.02 -0.04 2.70 2.58 2cdyA1 ALA 116 H -0.05 0.05 -0.35 -0.55 8.40 7.51 2cdyA1 ALA 116 HA -0.06 0.06 0.44 -0.75 4.34 4.02 2cdyA1 ALA 116 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 2cdyA1 PHE 117 H 0.03 0.48 -0.15 -0.55 8.34 8.14 2cdyA1 PHE 117 HA -0.46 0.05 0.50 -0.75 4.62 3.96 2cdyA1 PHE 117 HB2 -0.41 0.01 0.07 -0.04 3.15 2.77 2cdyA1 PHE 117 HB3 -0.29 0.05 0.18 -0.04 3.06 2.96 2cdyA1 PHE 117 HD2 -0.97 0.04 -0.04 -0.04 7.28 6.27 2cdyA1 PHE 117 HE2 0.21 0.02 -0.09 -0.04 7.38 7.48 2cdyA1 PHE 117 HZ -0.03 0.00 -0.12 -0.04 7.32 7.12 2cdyA1 LYS 118 H -0.61 0.57 -0.18 -0.55 8.42 7.64 2cdyA1 LYS 118 HA -1.06 -0.00 0.34 -0.75 4.32 2.85 2cdyA1 LYS 118 HB2 -0.77 0.09 0.17 -0.04 1.87 1.32 2cdyA1 LYS 118 HB3 -0.93 -0.02 0.00 -0.04 1.79 0.79 2cdyA1 LYS 118 HG2 -2.57 -0.04 0.02 -0.04 1.46 -1.17 2cdyA1 LYS 118 HG3 -1.90 0.13 0.04 -0.04 1.46 -0.32 2cdyA1 LYS 118 HD2 -2.20 -0.01 0.01 -0.04 1.69 -0.55 2cdyA1 LYS 118 HD3 -1.38 0.06 0.01 -0.04 1.68 0.32 2cdyA1 LYS 118 HE2 -0.93 -0.07 -0.13 -0.04 2.99 1.82 2cdyA1 LYS 118 HE3 -0.66 -0.01 -0.01 -0.04 2.99 2.26 2cdyA1 GLN 119 H -0.27 0.45 -0.21 -0.55 8.47 7.90 2cdyA1 GLN 119 HA -0.06 0.00 0.43 -0.75 4.36 3.99 2cdyA1 GLN 119 HB2 -0.09 0.15 0.18 -0.04 2.15 2.35 2cdyA1 GLN 119 HB3 -0.05 -0.04 -0.02 -0.04 2.02 1.87 2cdyA1 GLN 119 HG2 -0.06 -0.05 0.02 -0.04 2.40 2.27 2cdyA1 GLN 119 HG3 -0.13 0.13 0.07 -0.04 2.39 2.42 2cdyA1 GLN 119 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.82 2cdyA1 GLN 119 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 2cdyA1 LYS 120 H -0.15 0.56 -0.13 -0.55 8.42 8.14 2cdyA1 LYS 120 HA -0.01 0.01 0.40 -0.75 4.32 3.96 2cdyA1 LYS 120 HB2 0.00 0.12 0.16 -0.04 1.87 2.11 2cdyA1 LYS 120 HB3 -0.11 0.04 0.12 -0.04 1.79 1.80 2cdyA1 LYS 120 HG2 0.08 -0.04 0.00 -0.04 1.46 1.46 2cdyA1 LYS 120 HG3 0.08 -0.02 0.05 -0.04 1.46 1.54 2cdyA1 LYS 120 HD2 0.35 0.04 0.02 -0.04 1.69 2.06 2cdyA1 LYS 120 HD3 0.32 -0.05 0.00 -0.04 1.68 1.91 2cdyA1 LYS 120 HE2 0.19 0.01 0.03 -0.04 2.99 3.18 2cdyA1 LYS 120 HE3 0.29 -0.02 0.05 -0.04 2.99 3.27 2cdyA1 PHE 121 H -0.19 0.59 -0.15 -0.55 8.34 8.04 2cdyA1 PHE 121 HA -0.06 0.02 0.35 -0.75 4.62 4.17 2cdyA1 PHE 121 HB2 -0.70 0.06 0.04 -0.04 3.15 2.50 2cdyA1 PHE 121 HB3 -0.05 0.08 0.10 -0.04 3.06 3.15 2cdyA1 PHE 121 HD2 0.09 0.04 -0.23 -0.04 7.28 7.13 2cdyA1 PHE 121 HE2 -0.07 -0.03 -0.32 -0.04 7.38 6.91 2cdyA1 PHE 121 HZ -0.02 -0.06 -0.34 -0.04 7.32 6.86 2cdyA1 GLU 122 H 0.22 0.68 -0.04 -0.55 8.60 8.91 2cdyA1 GLU 122 HA -0.01 -0.02 0.43 -0.75 4.29 3.93 2cdyA1 GLU 122 HB2 0.07 0.13 0.15 -0.04 2.09 2.40 2cdyA1 GLU 122 HB3 0.03 -0.07 -0.07 -0.04 1.99 1.84 2cdyA1 GLU 122 HG2 0.16 -0.07 -0.04 -0.04 2.34 2.34 2cdyA1 GLU 122 HG3 0.56 0.07 0.04 -0.04 2.34 2.97 2cdyA1 ASP 123 H -0.02 0.59 -0.28 -0.55 8.40 8.15 2cdyA1 ASP 123 HA -0.04 -0.02 0.45 -0.75 4.63 4.27 2cdyA1 ASP 123 HB2 -0.02 0.12 0.17 -0.04 2.71 2.94 2cdyA1 ASP 123 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.57 2cdyA1 ALA 124 H -0.07 0.65 -0.09 -0.55 8.40 8.34 2cdyA1 ALA 124 HA -0.05 -0.00 0.36 -0.75 4.34 3.90 2cdyA1 ALA 124 HB3 -0.11 0.02 -0.03 -0.04 1.41 1.25 2cdyA1 ALA 125 H -0.24 0.52 -0.23 -0.55 8.40 7.89 2cdyA1 ALA 125 HA -0.25 0.01 0.33 -0.75 4.34 3.68 2cdyA1 ALA 125 HB3 -0.37 -0.01 0.02 -0.04 1.41 1.01 2cdyA1 LYS 126 H -0.12 0.64 -0.13 -0.55 8.42 8.26 2cdyA1 LYS 126 HA -0.10 0.01 0.49 -0.75 4.32 3.97 2cdyA1 LYS 126 HB2 -0.06 0.09 0.16 -0.04 1.87 2.02 2cdyA1 LYS 126 HB3 -0.04 -0.08 -0.05 -0.04 1.79 1.58 2cdyA1 LYS 126 HG2 -0.10 -0.09 -0.03 -0.04 1.46 1.21 2cdyA1 LYS 126 HG3 -0.08 0.17 0.01 -0.04 1.46 1.51 2cdyA1 LYS 126 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 2cdyA1 LYS 126 HD3 -0.05 -0.10 -0.02 -0.04 1.68 1.46 2cdyA1 LYS 126 HE2 -0.03 -0.02 -0.14 -0.04 2.99 2.76 2cdyA1 LYS 126 HE3 -0.03 0.05 -0.13 -0.04 2.99 2.84 2cdyA1 THR 127 H -0.05 0.56 -0.20 -0.55 8.28 8.04 2cdyA1 THR 127 HA 0.02 0.05 0.48 -0.75 4.39 4.18 2cdyA1 THR 127 HB 0.00 -0.09 0.09 -0.04 4.32 4.29 2cdyA1 THR 127 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 2cdyA1 ARG 128 H -0.06 0.24 -0.64 -0.55 8.46 7.45 2cdyA1 ARG 128 HA 0.01 -0.04 0.49 -0.75 4.34 4.05 2cdyA1 ARG 128 HB2 -0.08 0.11 0.00 -0.04 1.90 1.89 2cdyA1 ARG 128 HB3 -0.11 0.12 0.01 -0.04 1.80 1.78 2cdyA1 ARG 128 HG2 -0.09 -0.15 -0.27 -0.04 1.67 1.12 2cdyA1 ARG 128 HG3 -0.08 0.03 -0.52 -0.04 1.67 1.05 2cdyA1 ARG 128 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.05 2cdyA1 ARG 128 HD3 0.03 0.05 -0.14 -0.04 3.22 3.12 2cdyA1 PHE 129 H 0.13 0.13 0.12 -0.55 8.34 8.17 2cdyA1 PHE 129 HA -0.07 0.09 0.47 -0.75 4.62 4.36 2cdyA1 PHE 129 HB2 -0.04 0.10 0.05 -0.04 3.15 3.22 2cdyA1 PHE 129 HB3 -0.05 -0.05 0.11 -0.04 3.06 3.04 2cdyA1 PHE 129 HD2 -0.05 0.03 -0.06 -0.04 7.28 7.16 2cdyA1 PHE 129 HE2 -0.04 -0.02 -0.00 -0.04 7.38 7.28 2cdyA1 PHE 129 HZ -0.03 -0.03 0.01 -0.04 7.32 7.22 2cdyA1 GLY 130 H -0.66 0.12 0.18 -0.55 8.43 7.53 2cdyA1 GLY 130 HA2 -0.44 -0.06 0.35 -0.51 4.01 3.35 2cdyA1 GLY 130 HA3 -0.29 0.08 0.75 -0.51 4.01 4.04 2cdyA1 SER 131 H -0.45 0.06 0.20 -0.55 8.46 7.73 2cdyA1 SER 131 HA -0.70 0.16 0.67 -0.75 4.49 3.86 2cdyA1 SER 131 HB2 -1.12 -0.03 0.16 -0.04 3.95 2.92 2cdyA1 SER 131 HB3 -3.15 -0.00 0.12 -0.04 3.93 0.85 2cdyA1 GLY 132 H -0.41 0.13 0.08 -0.55 8.43 7.68 2cdyA1 GLY 132 HA2 0.28 0.17 0.20 -0.51 4.01 4.15 2cdyA1 GLY 132 HA3 0.00 0.35 0.67 -0.51 4.01 4.52 2cdyA1 TRP 133 H 0.24 0.54 0.24 -0.55 7.97 8.44 2cdyA1 TRP 133 HA -0.43 0.18 1.03 -0.75 4.62 4.65 2cdyA1 TRP 133 HB2 -0.25 0.01 -0.05 -0.04 3.23 2.90 2cdyA1 TRP 133 HB3 -1.63 0.05 -0.08 -0.04 3.23 1.53 2cdyA1 TRP 133 HD1 0.16 0.18 -0.28 -0.04 7.22 7.25 2cdyA1 TRP 133 HE1 -0.19 -0.04 -0.10 -0.04 10.20 9.83 2cdyA1 TRP 133 HE3 -1.11 0.03 -0.37 -0.04 7.59 6.10 2cdyA1 TRP 133 HZ2 -1.29 -0.02 -0.12 -0.04 7.44 5.96 2cdyA1 TRP 133 HZ3 -0.75 0.05 -0.26 -0.04 7.13 6.13 2cdyA1 TRP 133 HH2 -1.10 0.00 -0.21 -0.04 7.19 5.84 2cdyA1 ALA 134 H -0.53 0.41 0.31 -0.55 8.40 8.05 2cdyA1 ALA 134 HA -0.26 0.23 0.99 -0.75 4.34 4.55 2cdyA1 ALA 134 HB3 -0.67 0.00 0.00 -0.04 1.41 0.71 2cdyA1 TRP 135 H 0.10 0.75 0.36 -0.55 7.97 8.63 2cdyA1 TRP 135 HA 0.27 0.24 1.12 -0.75 4.62 5.50 2cdyA1 TRP 135 HB2 0.10 -0.06 -0.12 -0.04 3.23 3.10 2cdyA1 TRP 135 HB3 0.13 0.02 -0.12 -0.04 3.23 3.22 2cdyA1 TRP 135 HD1 0.05 0.00 -0.47 -0.04 7.22 6.76 2cdyA1 TRP 135 HE1 0.04 0.07 -0.21 -0.04 10.20 10.06 2cdyA1 TRP 135 HE3 0.07 0.13 -0.14 -0.04 7.59 7.60 2cdyA1 TRP 135 HZ2 -0.69 0.18 -0.11 -0.04 7.44 6.78 2cdyA1 TRP 135 HZ3 -0.22 0.01 -0.18 -0.04 7.13 6.70 2cdyA1 TRP 135 HH2 -1.04 -0.02 -0.11 -0.04 7.19 5.98 2cdyA1 LEU 136 H 0.65 0.68 0.32 -0.55 8.37 9.47 2cdyA1 LEU 136 HA 0.52 0.29 0.93 -0.75 4.35 5.33 2cdyA1 LEU 136 HB2 0.63 0.00 0.04 -0.04 1.64 2.27 2cdyA1 LEU 136 HB3 0.42 -0.12 0.19 -0.04 1.64 2.09 2cdyA1 LEU 136 HG 0.28 -0.00 -0.28 -0.04 1.64 1.59 2cdyA1 LEU 136 HD13 0.41 0.06 -0.04 -0.04 0.93 1.32 2cdyA1 LEU 136 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2cdyA1 VAL 137 H 0.32 0.72 0.24 -0.55 8.24 8.97 2cdyA1 VAL 137 HA 0.17 0.23 0.81 -0.75 4.13 4.58 2cdyA1 VAL 137 HB 0.05 -0.09 -0.35 -0.04 2.12 1.69 2cdyA1 VAL 137 HG13 0.06 -0.01 -0.51 -0.04 0.97 0.48 2cdyA1 VAL 137 HG23 0.13 0.07 -0.23 -0.04 0.95 0.89 2cdyA1 VAL 138 H 0.10 0.64 0.21 -0.55 8.24 8.64 2cdyA1 VAL 138 HA 0.13 0.25 0.67 -0.75 4.13 4.43 2cdyA1 VAL 138 HB 0.06 0.01 0.14 -0.04 2.12 2.28 2cdyA1 VAL 138 HG13 0.05 -0.02 -0.28 -0.04 0.97 0.68 2cdyA1 VAL 138 HG23 0.21 0.02 -0.14 -0.04 0.95 1.01 2cdyA1 LYS 139 H 0.07 1.00 0.13 -0.55 8.42 9.07 2cdyA1 LYS 139 HA 0.02 0.04 0.78 -0.75 4.32 4.41 2cdyA1 LYS 139 HB2 0.05 0.02 -0.21 -0.04 1.87 1.69 2cdyA1 LYS 139 HB3 0.04 0.05 -0.04 -0.04 1.79 1.80 2cdyA1 LYS 139 HG2 0.02 -0.00 -0.33 -0.04 1.46 1.11 2cdyA1 LYS 139 HG3 0.02 0.02 -0.16 -0.04 1.46 1.31 2cdyA1 LYS 139 HD2 0.01 0.03 -0.10 -0.04 1.69 1.59 2cdyA1 LYS 139 HD3 0.01 -0.08 0.10 -0.04 1.68 1.67 2cdyA1 LYS 139 HE2 -0.00 -0.07 -0.15 -0.04 2.99 2.72 2cdyA1 LYS 139 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2cdyA1 ASP 140 H 0.01 0.16 0.09 -0.55 8.40 8.12 2cdyA1 ASP 140 HA 0.00 0.04 0.33 -0.75 4.63 4.26 2cdyA1 ASP 140 HB2 0.01 0.18 0.05 -0.04 2.71 2.91 2cdyA1 ASP 140 HB3 0.01 0.01 0.18 -0.04 2.70 2.86 2cdyA1 GLY 141 H 0.01 0.06 -0.26 -0.55 8.43 7.70 2cdyA1 GLY 141 HA2 0.01 0.00 0.23 -0.51 4.01 3.74 2cdyA1 GLY 141 HA3 0.01 0.08 0.39 -0.51 4.01 3.97 2cdyA1 LYS 142 H 0.04 0.48 -0.60 -0.55 8.42 7.78 2cdyA1 LYS 142 HA 0.05 0.14 0.91 -0.75 4.32 4.66 2cdyA1 LEU 143 H -0.00 0.12 0.16 -0.55 8.37 8.10 2cdyA1 LEU 143 HA 0.15 0.32 0.78 -0.75 4.35 4.85 2cdyA1 LEU 143 HB2 -0.05 -0.00 0.06 -0.04 1.64 1.60 2cdyA1 LEU 143 HB3 0.32 0.01 -0.04 -0.04 1.64 1.88 2cdyA1 LEU 143 HG 0.08 -0.03 -0.07 -0.04 1.64 1.59 2cdyA1 LEU 143 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.58 2cdyA1 LEU 143 HD23 0.20 0.00 -0.18 -0.04 0.89 0.87 2cdyA1 ASP 144 H 0.26 0.55 0.35 -0.55 8.40 9.00 2cdyA1 ASP 144 HA 0.34 0.12 0.38 -0.75 4.63 4.71 2cdyA1 ASP 144 HB2 0.10 0.08 -0.15 -0.04 2.71 2.71 2cdyA1 ASP 144 HB3 0.16 -0.04 -0.10 -0.04 2.70 2.68 2cdyA1 VAL 145 H 0.40 0.21 0.15 -0.55 8.24 8.45 2cdyA1 VAL 145 HA 0.37 0.35 1.08 -0.75 4.13 5.18 2cdyA1 VAL 145 HB 0.25 -0.03 0.11 -0.04 2.12 2.40 2cdyA1 VAL 145 HG13 0.09 0.03 -0.21 -0.04 0.97 0.83 2cdyA1 VAL 145 HG23 0.30 -0.02 -0.10 -0.04 0.95 1.09 2cdyA1 VAL 146 H 0.28 0.44 0.26 -0.55 8.24 8.67 2cdyA1 VAL 146 HA 0.13 0.16 0.70 -0.75 4.13 4.37 2cdyA1 VAL 146 HB 0.14 0.07 0.06 -0.04 2.12 2.35 2cdyA1 VAL 146 HG13 0.12 -0.02 -0.26 -0.04 0.97 0.78 2cdyA1 VAL 146 HG23 0.21 -0.01 -0.26 -0.04 0.95 0.85 2cdyA1 SER 147 H 0.13 0.25 0.17 -0.55 8.46 8.47 2cdyA1 SER 147 HA 0.25 0.14 0.68 -0.75 4.49 4.81 2cdyA1 SER 147 HB2 -0.00 0.22 0.16 -0.04 3.95 4.29 2cdyA1 SER 147 HB3 -0.02 -0.09 -0.07 -0.04 3.93 3.71 2cdyA1 THR 148 H 0.28 0.61 0.29 -0.55 8.28 8.91 2cdyA1 THR 148 HA 0.17 0.24 0.82 -0.75 4.39 4.86 2cdyA1 THR 148 HB 0.22 -0.04 -0.08 -0.04 4.32 4.39 2cdyA1 THR 148 HG23 0.17 -0.02 -0.47 -0.04 1.22 0.85 2cdyA1 ALA 149 H 0.12 0.18 0.15 -0.55 8.40 8.31 2cdyA1 ALA 149 HA 0.06 0.30 0.82 -0.75 4.34 4.77 2cdyA1 ALA 149 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 2cdyA1 ASN 150 H -0.01 0.62 -0.03 -0.55 8.53 8.57 2cdyA1 ASN 150 HA 0.24 -0.06 0.17 -0.75 4.76 4.36 2cdyA1 ASN 150 HB2 0.20 0.08 -0.17 -0.04 2.88 2.95 2cdyA1 ASN 150 HB3 0.39 -0.02 0.09 -0.04 2.79 3.21 2cdyA1 ASN 150 HD21 0.01 0.03 -0.02 -0.04 7.03 7.00 2cdyA1 ASN 150 HD22 0.07 0.04 -0.11 -0.04 7.74 7.70 2cdyA1 GLN 151 H 0.33 0.08 0.11 -0.55 8.47 8.45 2cdyA1 GLN 151 HA 0.30 0.22 0.78 -0.75 4.36 4.90 2cdyA1 GLN 151 HB2 0.03 0.04 0.16 -0.04 2.15 2.34 2cdyA1 GLN 151 HB3 -0.13 -0.07 -0.09 -0.04 2.02 1.69 2cdyA1 GLN 151 HG2 0.22 -0.13 -0.12 -0.04 2.40 2.33 2cdyA1 GLN 151 HG3 -0.54 0.08 0.07 -0.04 2.39 1.96 2cdyA1 GLN 151 HE21 -0.57 -0.03 -0.07 -0.04 6.97 6.25 2cdyA1 GLN 151 HE22 -1.15 -0.06 -0.09 -0.04 7.69 6.36 2cdyA1 ASP 152 H 0.19 0.43 -0.08 -0.55 8.40 8.39 2cdyA1 ASP 152 HA 0.01 0.04 0.55 -0.75 4.63 4.47 2cdyA1 ASP 152 HB2 0.12 0.03 0.07 -0.04 2.71 2.89 2cdyA1 ASP 152 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.65 2cdyA1 ASN 153 H -0.11 0.19 0.17 -0.55 8.53 8.23 2cdyA1 ASN 153 HA -0.53 0.22 0.64 -0.75 4.76 4.34 2cdyA1 ASN 153 HB2 -0.33 0.15 -0.12 -0.04 2.88 2.55 2cdyA1 ASN 153 HB3 -0.27 -0.06 0.05 -0.04 2.79 2.47 2cdyA1 ASN 153 HD21 -0.51 0.03 -0.10 -0.04 7.03 6.41 2cdyA1 ASN 153 HD22 -0.44 0.04 -0.14 -0.04 7.74 7.15 2cdyA1 PRO 154 HA -0.19 0.14 0.15 -0.51 4.44 4.02 2cdyA1 PRO 154 HB2 -0.33 0.28 -0.31 -0.04 2.28 1.88 2cdyA1 PRO 154 HB3 -0.19 0.01 -0.47 -0.04 2.02 1.33 2cdyA1 PRO 154 HG2 -0.79 0.02 -0.24 -0.04 2.03 0.98 2cdyA1 PRO 154 HG3 -0.48 0.05 -0.28 -0.04 2.03 1.28 2cdyA1 PRO 154 HD2 -1.56 0.10 0.03 -0.04 3.68 2.22 2cdyA1 PRO 154 HD3 -1.58 0.20 -0.03 -0.04 3.65 2.20 2cdyA1 LEU 155 H -0.35 0.06 -0.40 -0.55 8.37 7.13 2cdyA1 LEU 155 HA -0.13 0.09 0.48 -0.75 4.35 4.03 2cdyA1 LEU 155 HB2 -0.21 -0.06 -0.04 -0.04 1.64 1.29 2cdyA1 LEU 155 HB3 -0.12 0.06 -0.01 -0.04 1.64 1.52 2cdyA1 LEU 155 HG -0.22 0.00 0.08 -0.04 1.64 1.46 2cdyA1 LEU 155 HD13 -0.14 0.02 0.01 -0.04 0.93 0.77 2cdyA1 LEU 155 HD23 -0.09 0.01 0.01 -0.04 0.89 0.78 2cdyA1 MET 156 H -0.15 0.51 -0.27 -0.55 8.47 8.00 2cdyA1 MET 156 HA -0.07 0.31 0.65 -0.75 4.52 4.66 2cdyA1 MET 156 HB2 -0.07 0.06 0.11 -0.04 2.15 2.21 2cdyA1 MET 156 HB3 -0.05 -0.11 0.15 -0.04 2.03 1.98 2cdyA1 MET 156 HG2 -0.07 0.13 0.12 -0.04 2.63 2.76 2cdyA1 MET 156 HG3 -0.13 -0.05 0.12 -0.04 2.56 2.47 2cdyA1 MET 156 HE3 -0.07 0.05 0.12 -0.04 2.10 2.16 2cdyA1 GLY 157 H -0.08 0.42 -0.24 -0.55 8.43 7.98 2cdyA1 GLY 157 HA2 -0.04 0.03 0.38 -0.51 4.01 3.87 2cdyA1 GLY 157 HA3 -0.03 0.10 0.59 -0.51 4.01 4.16 2cdyA1 GLU 158 H -0.02 0.13 0.08 -0.55 8.60 8.25 2cdyA1 GLU 158 HA -0.01 0.11 -0.06 -0.75 4.29 3.58 2cdyA1 GLU 158 HB2 -0.00 -0.01 -0.08 -0.04 2.09 1.96 2cdyA1 GLU 158 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.95 2cdyA1 GLU 158 HG2 0.01 0.02 -0.29 -0.04 2.34 2.04 2cdyA1 GLU 158 HG3 0.01 0.11 -0.28 -0.04 2.34 2.14 2cdyA1 ALA 159 H -0.01 0.07 -0.13 -0.55 8.40 7.79 2cdyA1 ALA 159 HA 0.00 0.09 0.27 -0.75 4.34 3.95 2cdyA1 ALA 159 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2cdyA1 ILE 160 H -0.01 0.12 -0.38 -0.55 8.25 7.43 2cdyA1 ILE 160 HA 0.00 0.10 0.60 -0.75 4.18 4.12 2cdyA1 ILE 160 HB -0.02 0.12 0.01 -0.04 1.89 1.97 2cdyA1 ILE 160 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.39 2cdyA1 ILE 160 HG13 -0.01 -0.10 -0.10 -0.04 1.21 0.96 2cdyA1 ILE 160 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.77 2cdyA1 ILE 160 HD13 -0.02 0.04 0.01 -0.04 0.88 0.87 2cdyA1 ALA 161 H -0.01 0.68 0.01 -0.55 8.40 8.53 2cdyA1 ALA 161 HA 0.02 0.07 0.34 -0.75 4.34 4.02 2cdyA1 ALA 161 HB3 -0.03 0.02 -0.08 -0.04 1.41 1.29 2cdyA1 GLY 162 H 0.01 0.43 -0.24 -0.55 8.43 8.07 2cdyA1 GLY 162 HA2 0.02 0.06 0.34 -0.51 4.01 3.91 2cdyA1 GLY 162 HA3 0.03 0.09 0.61 -0.51 4.01 4.23 2cdyA1 VAL 163 H 0.00 0.19 -0.52 -0.55 8.24 7.36 2cdyA1 VAL 163 HA 0.02 0.11 0.59 -0.75 4.13 4.09 2cdyA1 VAL 163 HB 0.04 -0.03 0.02 -0.04 2.12 2.11 2cdyA1 VAL 163 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.84 2cdyA1 VAL 163 HG23 0.04 0.01 -0.32 -0.04 0.95 0.64 2cdyA1 SER 164 H 0.01 0.25 0.10 -0.55 8.46 8.27 2cdyA1 SER 164 HA -0.06 0.39 0.80 -0.75 4.49 4.87 2cdyA1 SER 164 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.99 2cdyA1 SER 164 HB3 -0.02 -0.12 -0.11 -0.04 3.93 3.65 2cdyA1 GLY 165 H -0.05 0.18 0.06 -0.55 8.43 8.07 2cdyA1 GLY 165 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 2cdyA1 GLY 165 HA3 -0.01 0.15 0.61 -0.51 4.01 4.26 2cdyA1 THR 166 H -0.00 0.67 0.22 -0.55 8.28 8.62 2cdyA1 THR 166 HA -0.10 0.16 0.78 -0.75 4.39 4.49 2cdyA1 THR 166 HB 0.00 -0.03 0.24 -0.04 4.32 4.50 2cdyA1 THR 166 HG23 -0.02 0.04 -0.07 -0.04 1.22 1.12 2cdyA1 PRO 167 HA 0.12 0.16 0.52 -0.51 4.44 4.72 2cdyA1 PRO 167 HB2 0.04 0.03 -0.14 -0.04 2.28 2.16 2cdyA1 PRO 167 HB3 0.07 0.05 -0.05 -0.04 2.02 2.04 2cdyA1 PRO 167 HG2 -0.60 0.02 -0.01 -0.04 2.03 1.40 2cdyA1 PRO 167 HG3 -0.95 -0.00 -0.06 -0.04 2.03 0.98 2cdyA1 PRO 167 HD2 -0.21 0.09 0.17 -0.04 3.68 3.68 2cdyA1 PRO 167 HD3 -0.29 0.29 0.12 -0.04 3.65 3.73 2cdyA1 ILE 168 H 0.24 0.60 0.43 -0.55 8.25 8.97 2cdyA1 ILE 168 HA 0.14 0.18 0.79 -0.75 4.18 4.53 2cdyA1 ILE 168 HB 0.19 -0.02 0.04 -0.04 1.89 2.06 2cdyA1 ILE 168 HG12 0.23 0.08 -0.13 -0.04 1.49 1.63 2cdyA1 ILE 168 HG13 0.24 -0.02 -0.17 -0.04 1.21 1.23 2cdyA1 ILE 168 HG23 0.16 0.03 -0.29 -0.04 0.93 0.79 2cdyA1 ILE 168 HD13 0.25 -0.02 -0.14 -0.04 0.88 0.93 2cdyA1 LEU 169 H 0.34 0.29 0.33 -0.55 8.37 8.78 2cdyA1 LEU 169 HA 0.22 0.16 0.46 -0.75 4.35 4.43 2cdyA1 LEU 169 HB2 0.10 0.08 -0.00 -0.04 1.64 1.78 2cdyA1 LEU 169 HB3 0.30 -0.09 0.05 -0.04 1.64 1.86 2cdyA1 LEU 169 HG 0.26 0.00 -0.26 -0.04 1.64 1.60 2cdyA1 LEU 169 HD13 -0.04 0.01 0.02 -0.04 0.93 0.87 2cdyA1 LEU 169 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.73 2cdyA1 GLY 170 H 0.33 0.34 0.13 -0.55 8.43 8.68 2cdyA1 GLY 170 HA2 0.18 0.27 0.72 -0.51 4.01 4.67 2cdyA1 GLY 170 HA3 -0.14 0.01 0.33 -0.51 4.01 3.70 2cdyA1 VAL 171 H -0.26 0.58 0.28 -0.55 8.24 8.29 2cdyA1 VAL 171 HA -0.37 0.16 0.81 -0.75 4.13 3.98 2cdyA1 VAL 171 HB -0.83 0.02 -0.07 -0.04 2.12 1.19 2cdyA1 VAL 171 HG13 -0.55 -0.00 -0.06 -0.04 0.97 0.32 2cdyA1 VAL 171 HG23 -1.11 0.04 -0.09 -0.04 0.95 -0.26 2cdyA1 ASP 172 H -1.22 0.19 0.10 -0.55 8.40 6.92 2cdyA1 ASP 172 HA -2.47 0.12 0.65 -0.75 4.63 2.17 2cdyA1 ASP 172 HB2 -2.53 0.04 0.06 -0.04 2.71 0.24 2cdyA1 ASP 172 HB3 -1.00 0.02 0.17 -0.04 2.70 1.85 2cdyA1 VAL 173 H -0.69 0.72 0.44 -0.55 8.24 8.16 2cdyA1 VAL 173 HA -0.05 0.20 0.90 -0.75 4.13 4.43 2cdyA1 VAL 173 HB -0.11 0.03 0.14 -0.04 2.12 2.14 2cdyA1 VAL 173 HG13 -0.25 -0.01 -0.24 -0.04 0.97 0.43 2cdyA1 VAL 173 HG23 -0.26 0.02 -0.19 -0.04 0.95 0.49 2cdyA1 TRP 174 H -0.13 0.11 0.09 -0.55 7.97 7.49 2cdyA1 TRP 174 HA -0.35 0.06 0.72 -0.75 4.62 4.29 2cdyA1 TRP 174 HB2 -0.94 0.02 0.08 -0.04 3.23 2.35 2cdyA1 TRP 174 HB3 -0.98 -0.13 0.01 -0.04 3.23 2.09 2cdyA1 TRP 174 HD1 -0.57 0.16 0.15 -0.04 7.22 6.92 2cdyA1 TRP 174 HE1 0.18 0.54 -0.15 -0.04 10.20 10.73 2cdyA1 TRP 174 HE3 0.07 -0.09 0.02 -0.04 7.59 7.55 2cdyA1 TRP 174 HZ2 0.16 -0.10 -0.16 -0.04 7.44 7.30 2cdyA1 TRP 174 HZ3 0.18 0.01 -0.00 -0.04 7.13 7.28 2cdyA1 TRP 174 HH2 0.20 0.02 -0.02 -0.04 7.19 7.34 2cdyA1 GLU 175 H -0.32 0.17 0.15 -0.55 8.60 8.05 2cdyA1 GLU 175 HA -1.27 0.18 0.29 -0.75 4.29 2.74 2cdyA1 GLU 175 HB2 -0.31 -0.03 0.11 -0.04 2.09 1.81 2cdyA1 GLU 175 HB3 -0.37 -0.02 0.05 -0.04 1.99 1.61 2cdyA1 GLU 175 HG2 -0.21 0.08 0.02 -0.04 2.34 2.19 2cdyA1 GLU 175 HG3 -0.26 0.08 0.09 -0.04 2.34 2.21 2cdyA1 HIS 176 H -0.27 0.09 -0.26 -0.55 8.41 7.42 2cdyA1 HIS 176 HA -0.18 0.02 0.39 -0.75 4.63 4.10 2cdyA1 HIS 176 HB2 -0.33 0.01 0.05 -0.04 3.26 2.95 2cdyA1 HIS 176 HB3 -0.16 0.00 0.06 -0.04 3.20 3.06 2cdyA1 HIS 176 HD2 0.10 -0.00 -0.01 -0.04 6.97 7.01 2cdyA1 HIS 176 HE1 0.02 0.06 -0.07 -0.04 7.75 7.73 2cdyA1 ALA 177 H -0.57 0.48 -0.45 -0.55 8.40 7.32 2cdyA1 ALA 177 HA -0.28 0.03 0.50 -0.75 4.34 3.84 2cdyA1 ALA 177 HB3 -0.22 0.04 0.01 -0.04 1.41 1.20 2cdyA1 TYR 178 H -0.49 0.37 -0.21 -0.55 8.29 7.41 2cdyA1 TYR 178 HA -0.15 0.13 0.87 -0.75 4.56 4.66 2cdyA1 TYR 178 HB2 -0.31 -0.06 0.07 -0.04 3.06 2.72 2cdyA1 TYR 178 HB3 -1.75 0.11 -0.22 -0.04 2.98 1.08 2cdyA1 TYR 178 HD2 -0.36 0.01 -0.28 -0.04 7.15 6.48 2cdyA1 TYR 178 HE2 -0.11 0.15 -0.18 -0.04 6.85 6.67 2cdyA1 TYR 179 H -0.17 0.43 0.17 -0.55 8.29 8.17 2cdyA1 TYR 179 HA -0.06 0.17 0.23 -0.75 4.56 4.15 2cdyA1 TYR 179 HB2 -0.30 0.15 0.04 -0.04 3.06 2.92 2cdyA1 TYR 179 HB3 -0.11 -0.02 -0.03 -0.04 2.98 2.78 2cdyA1 TYR 179 HD2 -0.16 0.05 -0.09 -0.04 7.15 6.90 2cdyA1 TYR 179 HE2 -0.02 0.04 -0.12 -0.04 6.85 6.70 2cdyA1 LEU 180 H 0.04 0.13 -0.12 -0.55 8.37 7.87 2cdyA1 LEU 180 HA 0.02 0.11 0.38 -0.75 4.35 4.11 2cdyA1 LEU 180 HB2 0.02 -0.05 0.03 -0.04 1.64 1.61 2cdyA1 LEU 180 HB3 0.01 0.02 0.01 -0.04 1.64 1.63 2cdyA1 LEU 180 HG 0.05 -0.02 0.02 -0.04 1.64 1.65 2cdyA1 LEU 180 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.84 2cdyA1 LEU 180 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 2cdyA1 ASN 181 H -0.02 0.08 -0.27 -0.55 8.53 7.77 2cdyA1 ASN 181 HA -0.18 0.16 0.75 -0.75 4.76 4.73 2cdyA1 ASN 181 HB2 -0.07 -0.21 0.06 -0.04 2.88 2.62 2cdyA1 ASN 181 HB3 -0.41 0.14 0.04 -0.04 2.79 2.52 2cdyA1 ASN 181 HD21 -0.17 0.24 0.00 -0.04 7.03 7.06 2cdyA1 ASN 181 HD22 -0.23 0.14 -0.02 -0.04 7.74 7.58 2cdyA1 TYR 182 H 0.03 0.53 0.09 -0.55 8.29 8.40 2cdyA1 TYR 182 HA -0.03 0.22 0.96 -0.75 4.56 4.95 2cdyA1 TYR 182 HB2 0.08 0.11 -0.06 -0.04 3.06 3.15 2cdyA1 TYR 182 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.93 2cdyA1 TYR 182 HD2 0.05 -0.02 0.02 -0.04 7.15 7.17 2cdyA1 TYR 182 HE2 0.16 0.06 0.00 -0.04 6.85 7.04 2cdyA1 GLN 183 H -0.25 0.33 -0.01 -0.55 8.47 7.99 2cdyA1 GLN 183 HA -1.78 0.04 0.39 -0.75 4.36 2.26 2cdyA1 GLN 183 HB2 -0.22 0.05 -0.00 -0.04 2.15 1.94 2cdyA1 GLN 183 HB3 -0.47 -0.06 0.20 -0.04 2.02 1.66 2cdyA1 GLN 183 HG2 -0.16 -0.04 0.00 -0.04 2.40 2.16 2cdyA1 GLN 183 HG3 -0.40 0.15 0.08 -0.04 2.39 2.18 2cdyA1 GLN 183 HE21 -0.12 0.08 -0.23 -0.04 6.97 6.66 2cdyA1 GLN 183 HE22 -0.13 0.11 -0.07 -0.04 7.69 7.56 2cdyA1 ASN 184 H -0.15 0.13 0.23 -0.55 8.53 8.19 2cdyA1 ASN 184 HA 0.19 0.08 0.33 -0.75 4.76 4.60 2cdyA1 ASN 184 HB2 0.07 0.01 0.16 -0.04 2.88 3.08 2cdyA1 ASN 184 HB3 0.09 -0.02 0.13 -0.04 2.79 2.95 2cdyA1 ASN 184 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 2cdyA1 ASN 184 HD22 0.03 -0.00 -0.06 -0.04 7.74 7.66 2cdyA1 ARG 185 H 0.02 0.64 -0.38 -0.55 8.46 8.19 2cdyA1 ARG 185 HA -0.01 0.09 0.49 -0.75 4.34 4.16 2cdyA1 ARG 185 HB2 0.12 0.17 0.24 -0.04 1.90 2.38 2cdyA1 ARG 185 HB3 0.04 -0.14 0.17 -0.04 1.80 1.82 2cdyA1 ARG 185 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 2cdyA1 ARG 185 HG3 0.01 -0.04 0.06 -0.04 1.67 1.67 2cdyA1 ARG 185 HD2 0.05 -0.04 0.05 -0.04 3.22 3.24 2cdyA1 ARG 185 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2cdyA1 ARG 186 H -0.11 0.51 0.09 -0.55 8.46 8.39 2cdyA1 ARG 186 HA -0.77 0.02 0.31 -0.75 4.34 3.14 2cdyA1 ARG 186 HB2 -0.36 0.04 0.08 -0.04 1.90 1.62 2cdyA1 ARG 186 HB3 -0.21 0.05 0.10 -0.04 1.80 1.71 2cdyA1 ARG 186 HG2 -0.34 -0.11 -0.13 -0.04 1.67 1.06 2cdyA1 ARG 186 HG3 -0.81 -0.02 -0.01 -0.04 1.67 0.78 2cdyA1 ARG 186 HD2 -0.16 0.01 -0.02 -0.04 3.22 3.02 2cdyA1 ARG 186 HD3 -0.19 0.06 -0.11 -0.04 3.22 2.94 2cdyA1 PRO 187 HA -0.13 0.09 0.49 -0.51 4.44 4.37 2cdyA1 PRO 187 HB2 -0.05 0.01 -0.04 -0.04 2.28 2.17 2cdyA1 PRO 187 HB3 -0.05 0.05 0.05 -0.04 2.02 2.04 2cdyA1 PRO 187 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 2cdyA1 PRO 187 HG3 -0.06 0.10 0.05 -0.04 2.03 2.07 2cdyA1 PRO 187 HD2 -0.07 0.00 -0.05 -0.04 3.68 3.52 2cdyA1 PRO 187 HD3 -0.10 0.15 0.17 -0.04 3.65 3.83 2cdyA1 ASP 188 H -0.10 0.21 -0.27 -0.55 8.40 7.70 2cdyA1 ASP 188 HA -0.05 0.04 0.55 -0.75 4.63 4.41 2cdyA1 ASP 188 HB2 0.03 0.20 0.16 -0.04 2.71 3.05 2cdyA1 ASP 188 HB3 0.13 0.02 0.01 -0.04 2.70 2.82 2cdyA1 TYR 189 H -0.44 0.41 -0.08 -0.55 8.29 7.63 2cdyA1 TYR 189 HA -1.18 0.07 0.49 -0.75 4.56 3.17 2cdyA1 TYR 189 HB2 -0.75 -0.04 0.08 -0.04 3.06 2.32 2cdyA1 TYR 189 HB3 -0.67 0.18 0.19 -0.04 2.98 2.65 2cdyA1 TYR 189 HD2 -0.34 0.03 0.00 -0.04 7.15 6.80 2cdyA1 TYR 189 HE2 -0.05 0.09 -0.03 -0.04 6.85 6.82 2cdyA1 LEU 190 H -0.32 0.52 -0.16 -0.55 8.37 7.87 2cdyA1 LEU 190 HA -0.64 0.02 0.30 -0.75 4.35 3.27 2cdyA1 LEU 190 HB2 -0.19 0.07 0.12 -0.04 1.64 1.59 2cdyA1 LEU 190 HB3 -0.25 -0.05 0.00 -0.04 1.64 1.30 2cdyA1 LEU 190 HG -0.33 0.14 0.00 -0.04 1.64 1.41 2cdyA1 LEU 190 HD13 -0.20 -0.01 -0.15 -0.04 0.93 0.53 2cdyA1 LEU 190 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.22 2cdyA1 ALA 191 H -0.12 0.52 -0.15 -0.55 8.40 8.09 2cdyA1 ALA 191 HA 0.22 0.01 0.48 -0.75 4.34 4.29 2cdyA1 ALA 191 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 2cdyA1 ALA 192 H -0.10 0.54 -0.22 -0.55 8.40 8.08 2cdyA1 ALA 192 HA 0.06 -0.02 0.39 -0.75 4.34 4.02 2cdyA1 ALA 192 HB3 0.16 0.02 0.15 -0.04 1.41 1.71 2cdyA1 PHE 193 H -0.20 0.42 -0.31 -0.55 8.34 7.69 2cdyA1 PHE 193 HA -0.23 -0.01 0.30 -0.75 4.62 3.93 2cdyA1 PHE 193 HB2 -0.72 0.05 0.05 -0.04 3.15 2.49 2cdyA1 PHE 193 HB3 -0.79 0.18 0.12 -0.04 3.06 2.52 2cdyA1 PHE 193 HD2 -0.63 0.02 -0.07 -0.04 7.28 6.55 2cdyA1 PHE 193 HE2 -0.23 -0.01 -0.10 -0.04 7.38 7.00 2cdyA1 PHE 193 HZ -0.01 0.12 -0.04 -0.04 7.32 7.35 2cdyA1 TRP 194 H -0.18 0.41 -0.28 -0.55 7.97 7.36 2cdyA1 TRP 194 HA -0.19 -0.00 0.39 -0.75 4.62 4.06 2cdyA1 TRP 194 HB2 -0.02 0.16 0.10 -0.04 3.23 3.43 2cdyA1 TRP 194 HB3 0.09 -0.02 0.09 -0.04 3.23 3.34 2cdyA1 TRP 194 HD1 -0.03 0.04 0.12 -0.04 7.22 7.31 2cdyA1 TRP 194 HE1 -0.06 -0.04 -0.06 -0.04 10.20 10.00 2cdyA1 TRP 194 HE3 0.19 0.01 0.02 -0.04 7.59 7.77 2cdyA1 TRP 194 HZ2 -0.10 0.05 0.05 -0.04 7.44 7.39 2cdyA1 TRP 194 HZ3 0.24 -0.03 -0.08 -0.04 7.13 7.22 2cdyA1 TRP 194 HH2 -1.00 -0.03 -0.09 -0.04 7.19 6.03 2cdyA1 ASN 195 H -0.11 0.44 -0.39 -0.55 8.53 7.93 2cdyA1 ASN 195 HA -0.04 0.02 0.52 -0.75 4.76 4.51 2cdyA1 ASN 195 HB2 -0.92 0.19 0.13 -0.04 2.88 2.24 2cdyA1 ASN 195 HB3 -0.54 -0.06 0.12 -0.04 2.79 2.26 2cdyA1 ASN 195 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.98 2cdyA1 ASN 195 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.68 2cdyA1 VAL 196 H -0.31 0.42 -0.23 -0.55 8.24 7.57 2cdyA1 VAL 196 HA -0.15 0.25 1.01 -0.75 4.13 4.49 2cdyA1 VAL 196 HB -0.17 -0.13 0.19 -0.04 2.12 1.97 2cdyA1 VAL 196 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2cdyA1 VAL 196 HG23 -0.22 0.01 0.02 -0.04 0.95 0.72 2cdyA1 VAL 197 H -0.36 0.21 -0.11 -0.55 8.24 7.43 2cdyA1 VAL 197 HA -0.54 0.22 0.55 -0.75 4.13 3.60 2cdyA1 VAL 197 HB -0.54 0.01 0.07 -0.04 2.12 1.62 2cdyA1 VAL 197 HG13 -1.58 -0.03 -0.22 -0.04 0.97 -0.90 2cdyA1 VAL 197 HG23 -0.78 0.04 0.01 -0.04 0.95 0.17 2cdyA1 ASN 198 H -0.29 0.78 0.14 -0.55 8.53 8.61 2cdyA1 ASN 198 HA -0.09 0.07 0.69 -0.75 4.76 4.67 2cdyA1 ASN 198 HB2 -0.05 0.14 -0.35 -0.04 2.88 2.58 2cdyA1 ASN 198 HB3 -0.06 0.09 0.06 -0.04 2.79 2.84 2cdyA1 ASN 198 HD21 0.04 -0.06 0.01 -0.04 7.03 6.98 2cdyA1 ASN 198 HD22 0.04 0.23 -0.01 -0.04 7.74 7.96 2cdyA1 TRP 199 H 0.10 0.31 0.01 -0.55 7.97 7.85 2cdyA1 TRP 199 HA 0.01 0.11 0.39 -0.75 4.62 4.37 2cdyA1 TRP 199 HB2 -0.06 0.10 -0.06 -0.04 3.23 3.16 2cdyA1 TRP 199 HB3 -0.08 -0.11 -0.01 -0.04 3.23 2.99 2cdyA1 TRP 199 HD1 -0.05 0.05 -0.21 -0.04 7.22 6.97 2cdyA1 TRP 199 HE1 0.17 0.20 -0.15 -0.04 10.20 10.38 2cdyA1 TRP 199 HE3 -0.02 -0.10 -0.02 -0.04 7.59 7.40 2cdyA1 TRP 199 HZ2 0.64 0.05 -0.03 -0.04 7.44 8.06 2cdyA1 TRP 199 HZ3 -0.01 -0.01 -0.09 -0.04 7.13 6.98 2cdyA1 TRP 199 HH2 0.39 0.00 -0.08 -0.04 7.19 7.47 2cdyA1 ASP 200 H 0.12 0.15 -0.15 -0.55 8.40 7.98 2cdyA1 ASP 200 HA 0.10 0.07 0.63 -0.75 4.63 4.67 2cdyA1 ASP 200 HB2 0.06 0.04 0.05 -0.04 2.71 2.82 2cdyA1 ASP 200 HB3 0.06 0.04 0.03 -0.04 2.70 2.78 2cdyA1 GLU 201 H 0.05 0.16 -0.19 -0.55 8.60 8.07 2cdyA1 GLU 201 HA 0.06 0.04 0.49 -0.75 4.29 4.11 2cdyA1 GLU 201 HB2 0.04 0.02 0.15 -0.04 2.09 2.26 2cdyA1 GLU 201 HB3 0.00 0.21 0.22 -0.04 1.99 2.38 2cdyA1 GLU 201 HG2 0.04 0.24 -0.29 -0.04 2.34 2.29 2cdyA1 GLU 201 HG3 0.05 -0.05 -0.35 -0.04 2.34 1.94 2cdyA1 VAL 202 H 0.04 0.39 -0.05 -0.55 8.24 8.08 2cdyA1 VAL 202 HA 0.10 0.21 0.46 -0.75 4.13 4.15 2cdyA1 VAL 202 HB 0.30 -0.05 0.08 -0.04 2.12 2.41 2cdyA1 VAL 202 HG13 0.27 0.00 -0.15 -0.04 0.97 1.06 2cdyA1 VAL 202 HG23 -0.25 0.11 0.07 -0.04 0.95 0.84 2cdyA1 SER 203 H 0.17 0.40 -0.40 -0.55 8.46 8.09 2cdyA1 SER 203 HA 0.18 -0.03 0.48 -0.75 4.49 4.36 2cdyA1 SER 203 HB2 0.11 0.16 0.26 -0.04 3.95 4.43 2cdyA1 SER 203 HB3 0.10 -0.08 0.06 -0.04 3.93 3.97 2cdyA1 LYS 204 H 0.10 0.52 -0.11 -0.55 8.42 8.37 2cdyA1 LYS 204 HA 0.07 -0.02 0.53 -0.75 4.32 4.15 2cdyA1 LYS 204 HB2 0.06 0.19 0.22 -0.04 1.87 2.30 2cdyA1 LYS 204 HB3 0.05 -0.03 0.03 -0.04 1.79 1.79 2cdyA1 LYS 204 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 2cdyA1 LYS 204 HG3 0.06 0.14 0.11 -0.04 1.46 1.73 2cdyA1 LYS 204 HD2 0.05 0.03 0.00 -0.04 1.69 1.72 2cdyA1 LYS 204 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 2cdyA1 LYS 204 HE2 0.04 -0.04 -0.11 -0.04 2.99 2.85 2cdyA1 LYS 204 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2cdyA1 ARG 205 H 0.10 0.54 -0.13 -0.55 8.46 8.42 2cdyA1 ARG 205 HA 0.06 0.02 0.49 -0.75 4.34 4.15 2cdyA1 ARG 205 HB2 0.12 0.13 0.21 -0.04 1.90 2.32 2cdyA1 ARG 205 HB3 0.10 -0.01 0.08 -0.04 1.80 1.92 2cdyA1 ARG 205 HG2 0.06 -0.06 0.03 -0.04 1.67 1.66 2cdyA1 ARG 205 HG3 0.07 0.04 0.06 -0.04 1.67 1.80 2cdyA1 ARG 205 HD2 0.08 0.08 -0.03 -0.04 3.22 3.31 2cdyA1 ARG 205 HD3 0.09 -0.01 0.00 -0.04 3.22 3.26 2cdyA1 TYR 206 H 0.23 0.52 -0.18 -0.55 8.29 8.31 2cdyA1 TYR 206 HA 0.06 0.02 0.41 -0.75 4.56 4.30 2cdyA1 TYR 206 HB2 0.09 0.02 0.07 -0.04 3.06 3.19 2cdyA1 TYR 206 HB3 0.06 0.08 0.18 -0.04 2.98 3.26 2cdyA1 TYR 206 HD2 0.04 -0.03 -0.11 -0.04 7.15 7.02 2cdyA1 TYR 206 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.63 2cdyA1 ALA 207 H 0.11 0.56 -0.10 -0.55 8.40 8.42 2cdyA1 ALA 207 HA -0.16 0.04 0.39 -0.75 4.34 3.85 2cdyA1 ALA 207 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 2cdyA1 ALA 208 H 0.00 0.51 -0.23 -0.55 8.40 8.14 2cdyA1 ALA 208 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 2cdyA1 ALA 208 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2cdyA1 ALA 209 H -0.05 0.43 -0.34 -0.55 8.40 7.88 2cdyA1 ALA 209 HA -0.04 0.08 0.60 -0.75 4.34 4.23 2cdyA1 ALA 209 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 2cdyA1 LYS 210 H -0.16 0.40 -0.56 -0.55 8.42 7.54 2cdyA1 LYS 210 HA -0.17 0.06 0.15 -0.75 4.32 3.61