============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 5 1.040 23.960 31.138 9.510 -99.200 -91.000 TRP6 5 1.020 23.256 32.984 10.813 -99.200 -91.000 TRP 7 1.040 23.601 24.376 14.175 -99.200 -91.000 TRP6 7 1.020 21.492 24.922 15.092 -99.200 -91.000 TYR 21 0.840 23.614 34.117 36.067 -99.200 -91.000 PHE 22 1.000 28.255 32.008 34.899 -99.200 -91.000 PHE 37 1.000 35.116 27.620 44.407 -99.200 -91.000 TYR 38 0.840 30.261 34.362 41.928 -99.200 -91.000 PHE 49 1.000 31.621 37.440 22.782 -99.200 -91.000 TYR 52 0.840 30.995 28.278 20.096 -99.200 -91.000 TYR 59 0.840 41.934 34.860 13.079 -99.200 -91.000 PHE 66 1.000 40.275 14.852 6.913 -99.200 -91.000 TYR 74 0.840 33.945 26.054 11.945 -99.200 -91.000 TRP 75 1.040 42.062 27.997 13.629 -99.200 -91.000 TRP6 75 1.020 42.493 29.611 15.306 -99.200 -91.000 TYR 78 0.840 40.642 20.882 18.044 -99.200 -91.000 TRP 81 1.040 36.870 22.750 23.370 -99.200 -91.000 TRP6 81 1.020 36.840 21.154 21.626 -99.200 -91.000 PHE 83 1.000 44.760 29.659 26.230 -99.200 -91.000 TYR 126 0.840 40.455 9.430 7.396 -99.200 -91.000 TYR 128 0.840 50.718 8.673 9.992 -99.200 -91.000 PHE 130 1.000 40.386 8.107 12.483 -99.200 -91.000 TRP 132 1.040 48.738 12.846 16.125 -99.200 -91.000 TRP6 132 1.020 50.505 13.112 17.670 -99.200 -91.000 TRP 133 1.040 39.453 10.188 18.903 -99.200 -91.000 TRP6 133 1.020 39.103 7.944 19.542 -99.200 -91.000 TYR 142 0.840 46.350 10.598 34.963 -99.200 -91.000 TYR 145 0.840 41.571 5.792 37.969 -99.200 -91.000 PHE 148 1.000 33.263 8.339 39.309 -99.200 -91.000 PHE 149 1.000 36.932 5.412 40.090 -99.200 -91.000 PHE 151 1.000 40.284 16.674 41.735 -99.200 -91.000 PHE 166 1.000 34.217 16.412 43.212 -99.200 -91.000 TRP 177 1.040 35.254 17.571 30.899 -99.200 -91.000 TRP6 177 1.020 37.572 18.005 31.119 -99.200 -91.000 TYR 180 0.840 33.560 18.499 24.458 -99.200 -91.000 TRP 184 1.040 38.331 15.201 16.559 -99.200 -91.000 TRP6 184 1.020 39.447 13.453 15.414 -99.200 -91.000 PHE 203 1.000 33.081 18.878 18.964 -99.200 -91.000 PHE 214 1.000 31.931 22.646 36.147 -99.200 -91.000 PHE 225 1.000 29.105 32.251 49.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dzeA1 GLY 6 HA2 0.09 -0.20 0.22 -0.51 4.01 3.61 1dzeA1 GLY 6 HA3 0.11 0.01 0.14 -0.51 4.01 3.76 1dzeA1 ARG 7 H 0.13 -0.08 0.10 -0.55 8.46 8.06 1dzeA1 ARG 7 HA 0.13 0.18 0.52 -0.75 4.34 4.41 1dzeA1 ARG 7 HB2 0.03 0.21 -0.08 -0.04 1.90 2.02 1dzeA1 ARG 7 HB3 0.05 -0.03 0.08 -0.04 1.80 1.86 1dzeA1 ARG 7 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 1dzeA1 ARG 7 HG3 0.04 -0.08 -0.19 -0.04 1.67 1.40 1dzeA1 ARG 7 HD2 -0.02 0.06 0.17 -0.04 3.22 3.39 1dzeA1 ARG 7 HD3 -0.06 0.05 0.05 -0.04 3.22 3.21 1dzeA1 PRO 8 HA 0.15 0.15 0.46 -0.51 4.44 4.69 1dzeA1 PRO 8 HB2 0.07 0.02 0.03 -0.04 2.28 2.36 1dzeA1 PRO 8 HB3 0.07 0.10 0.16 -0.04 2.02 2.30 1dzeA1 PRO 8 HG2 0.11 -0.10 0.13 -0.04 2.03 2.14 1dzeA1 PRO 8 HG3 0.07 0.11 0.12 -0.04 2.03 2.30 1dzeA1 PRO 8 HD2 0.09 -0.12 0.29 -0.04 3.68 3.90 1dzeA1 PRO 8 HD3 0.07 0.25 0.20 -0.04 3.65 4.13 1dzeA1 GLU 9 H 0.13 0.08 -0.21 -0.55 8.60 8.06 1dzeA1 GLU 9 HA -0.15 0.16 0.61 -0.75 4.29 4.16 1dzeA1 GLU 9 HB2 0.27 0.02 0.10 -0.04 2.09 2.44 1dzeA1 GLU 9 HB3 0.22 -0.06 0.03 -0.04 1.99 2.14 1dzeA1 GLU 9 HG2 0.18 0.08 -0.27 -0.04 2.34 2.29 1dzeA1 GLU 9 HG3 0.22 0.06 -0.10 -0.04 2.34 2.48 1dzeA1 TRP 10 H 0.25 0.51 -0.41 -0.55 7.97 7.77 1dzeA1 TRP 10 HA -0.01 0.04 0.24 -0.75 4.62 4.14 1dzeA1 TRP 10 HB2 -0.03 0.04 0.07 -0.04 3.23 3.27 1dzeA1 TRP 10 HB3 -0.03 0.25 0.17 -0.04 3.23 3.58 1dzeA1 TRP 10 HD1 -0.11 0.19 0.06 -0.04 7.22 7.33 1dzeA1 TRP 10 HE1 -0.13 0.00 -0.00 -0.04 10.20 10.03 1dzeA1 TRP 10 HE3 -0.04 -0.01 -0.13 -0.04 7.59 7.37 1dzeA1 TRP 10 HZ2 -0.09 0.01 -0.02 -0.04 7.44 7.29 1dzeA1 TRP 10 HZ3 -0.04 0.01 -0.05 -0.04 7.13 7.01 1dzeA1 TRP 10 HH2 -0.05 0.01 -0.03 -0.04 7.19 7.08 1dzeA1 ILE 11 H -1.45 0.23 -0.41 -0.55 8.25 6.08 1dzeA1 ILE 11 HA -1.93 0.06 0.42 -0.75 4.18 1.98 1dzeA1 ILE 11 HB -1.45 0.03 0.07 -0.04 1.89 0.51 1dzeA1 ILE 11 HG12 -0.91 -0.01 -0.24 -0.04 1.49 0.29 1dzeA1 ILE 11 HG13 -0.81 -0.00 0.04 -0.04 1.21 0.40 1dzeA1 ILE 11 HG23 -1.66 0.04 0.02 -0.04 0.93 -0.70 1dzeA1 ILE 11 HD13 -0.71 0.01 -0.02 -0.04 0.88 0.12 1dzeA1 TRP 12 H -0.62 0.45 -0.07 -0.55 7.97 7.18 1dzeA1 TRP 12 HA -0.18 0.06 0.55 -0.75 4.62 4.30 1dzeA1 TRP 12 HB2 -0.07 0.06 0.10 -0.04 3.23 3.27 1dzeA1 TRP 12 HB3 -0.06 0.03 -0.03 -0.04 3.23 3.14 1dzeA1 TRP 12 HD1 -0.02 0.03 0.12 -0.04 7.22 7.31 1dzeA1 TRP 12 HE1 -0.03 -0.03 -0.00 -0.04 10.20 10.10 1dzeA1 TRP 12 HE3 -0.15 0.02 -0.05 -0.04 7.59 7.36 1dzeA1 TRP 12 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.34 1dzeA1 TRP 12 HZ3 -0.11 0.02 -0.04 -0.04 7.13 6.95 1dzeA1 TRP 12 HH2 -0.07 0.01 -0.02 -0.04 7.19 7.08 1dzeA1 LEU 13 H 0.01 0.39 -0.14 -0.55 8.37 8.08 1dzeA1 LEU 13 HA 0.16 0.04 0.43 -0.75 4.35 4.22 1dzeA1 LEU 13 HB2 0.06 0.10 0.04 -0.04 1.64 1.81 1dzeA1 LEU 13 HB3 0.08 0.04 -0.03 -0.04 1.64 1.69 1dzeA1 LEU 13 HG 0.01 -0.01 -0.15 -0.04 1.64 1.46 1dzeA1 LEU 13 HD13 -0.30 -0.01 -0.24 -0.04 0.93 0.34 1dzeA1 LEU 13 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1dzeA1 ALA 14 H -0.14 0.74 -0.05 -0.55 8.40 8.41 1dzeA1 ALA 14 HA 0.03 0.03 0.46 -0.75 4.34 4.11 1dzeA1 ALA 14 HB3 -0.04 0.02 0.08 -0.04 1.41 1.42 1dzeA1 LEU 15 H -0.11 0.37 -0.42 -0.55 8.37 7.66 1dzeA1 LEU 15 HA -0.05 0.04 0.60 -0.75 4.35 4.18 1dzeA1 LEU 15 HB2 -0.03 0.16 0.18 -0.04 1.64 1.92 1dzeA1 LEU 15 HB3 0.10 0.11 0.19 -0.04 1.64 2.00 1dzeA1 LEU 15 HG 0.02 -0.03 -0.05 -0.04 1.64 1.54 1dzeA1 LEU 15 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 1dzeA1 LEU 15 HD23 0.24 -0.01 0.00 -0.04 0.89 1.09 1dzeA1 GLY 16 H -0.16 0.49 -0.10 -0.55 8.43 8.11 1dzeA1 GLY 16 HA2 -0.29 0.02 0.56 -0.51 4.01 3.78 1dzeA1 GLY 16 HA3 -0.84 0.09 0.33 -0.51 4.01 3.08 1dzeA1 THR 17 H -0.13 0.39 -0.29 -0.55 8.28 7.71 1dzeA1 THR 17 HA 0.04 0.06 0.49 -0.75 4.39 4.23 1dzeA1 THR 17 HB 0.03 0.10 0.10 -0.04 4.32 4.51 1dzeA1 THR 17 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1dzeA1 ALA 18 H -0.00 0.31 -0.33 -0.55 8.40 7.83 1dzeA1 ALA 18 HA 0.09 0.06 0.47 -0.75 4.34 4.19 1dzeA1 ALA 18 HB3 0.01 0.04 0.12 -0.04 1.41 1.55 1dzeA1 LEU 19 H -0.03 0.56 -0.02 -0.55 8.37 8.34 1dzeA1 LEU 19 HA -0.02 0.03 0.45 -0.75 4.35 4.05 1dzeA1 LEU 19 HB2 -0.06 0.05 0.18 -0.04 1.64 1.77 1dzeA1 LEU 19 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 1dzeA1 LEU 19 HG -0.03 0.17 0.14 -0.04 1.64 1.88 1dzeA1 LEU 19 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1dzeA1 LEU 19 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1dzeA1 MET 20 H 0.01 0.52 -0.16 -0.55 8.47 8.29 1dzeA1 MET 20 HA 0.08 -0.01 0.38 -0.75 4.52 4.21 1dzeA1 MET 20 HB2 0.21 0.08 0.03 -0.04 2.15 2.43 1dzeA1 MET 20 HB3 0.21 0.05 -0.06 -0.04 2.03 2.18 1dzeA1 MET 20 HG2 -0.04 0.20 0.12 -0.04 2.63 2.87 1dzeA1 MET 20 HG3 0.20 0.01 -0.15 -0.04 2.56 2.58 1dzeA1 MET 20 HE3 0.17 0.03 -0.28 -0.04 2.10 1.99 1dzeA1 GLY 21 H 0.15 0.40 -0.42 -0.55 8.43 8.01 1dzeA1 GLY 21 HA2 -0.30 -0.00 0.43 -0.51 4.01 3.62 1dzeA1 GLY 21 HA3 -0.13 0.12 0.32 -0.51 4.01 3.81 1dzeA1 LEU 22 H -0.02 0.73 0.00 -0.55 8.37 8.53 1dzeA1 LEU 22 HA -0.06 -0.01 0.52 -0.75 4.35 4.05 1dzeA1 LEU 22 HB2 -0.04 0.08 0.16 -0.04 1.64 1.80 1dzeA1 LEU 22 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.53 1dzeA1 LEU 22 HG -0.02 0.13 0.07 -0.04 1.64 1.78 1dzeA1 LEU 22 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 1dzeA1 LEU 22 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.82 1dzeA1 GLY 23 H -0.05 0.77 -0.16 -0.55 8.43 8.45 1dzeA1 GLY 23 HA2 -0.27 -0.03 0.38 -0.51 4.01 3.59 1dzeA1 GLY 23 HA3 -0.10 0.03 0.30 -0.51 4.01 3.73 1dzeA1 THR 24 H -0.04 0.46 -0.33 -0.55 8.28 7.82 1dzeA1 THR 24 HA 0.12 0.09 0.61 -0.75 4.39 4.46 1dzeA1 THR 24 HB -0.07 0.13 0.15 -0.04 4.32 4.49 1dzeA1 THR 24 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.15 1dzeA1 LEU 25 H -0.06 0.46 -0.02 -0.55 8.37 8.21 1dzeA1 LEU 25 HA -0.02 -0.00 0.42 -0.75 4.35 4.00 1dzeA1 LEU 25 HB2 -0.05 0.12 0.24 -0.04 1.64 1.91 1dzeA1 LEU 25 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 1dzeA1 LEU 25 HG -0.03 -0.04 0.06 -0.04 1.64 1.59 1dzeA1 LEU 25 HD13 -0.09 0.02 0.02 -0.04 0.93 0.84 1dzeA1 LEU 25 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1dzeA1 TYR 26 H -0.00 0.56 -0.20 -0.55 8.29 8.09 1dzeA1 TYR 26 HA -0.05 0.02 0.45 -0.75 4.56 4.23 1dzeA1 TYR 26 HB2 -0.16 -0.00 0.06 -0.04 3.06 2.92 1dzeA1 TYR 26 HB3 -0.44 0.11 0.10 -0.04 2.98 2.71 1dzeA1 TYR 26 HD2 -0.44 0.02 -0.04 -0.04 7.15 6.65 1dzeA1 TYR 26 HE2 0.23 0.00 -0.06 -0.04 6.85 6.98 1dzeA1 PHE 27 H -0.19 0.41 -0.13 -0.55 8.34 7.89 1dzeA1 PHE 27 HA -0.18 0.02 0.50 -0.75 4.62 4.20 1dzeA1 PHE 27 HB2 0.09 0.11 0.19 -0.04 3.15 3.50 1dzeA1 PHE 27 HB3 0.14 -0.04 0.05 -0.04 3.06 3.16 1dzeA1 PHE 27 HD2 0.06 -0.03 -0.00 -0.04 7.28 7.27 1dzeA1 PHE 27 HE2 0.28 -0.02 -0.07 -0.04 7.38 7.54 1dzeA1 PHE 27 HZ 0.17 0.07 0.04 -0.04 7.32 7.56 1dzeA1 LEU 28 H 0.09 0.59 -0.13 -0.55 8.37 8.38 1dzeA1 LEU 28 HA 0.05 0.03 0.34 -0.75 4.35 4.01 1dzeA1 LEU 28 HB2 0.02 0.10 0.17 -0.04 1.64 1.89 1dzeA1 LEU 28 HB3 0.00 -0.02 -0.08 -0.04 1.64 1.49 1dzeA1 LEU 28 HG 0.06 0.05 0.01 -0.04 1.64 1.73 1dzeA1 LEU 28 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1dzeA1 LEU 28 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1dzeA1 VAL 29 H -0.03 0.55 -0.08 -0.55 8.24 8.13 1dzeA1 VAL 29 HA -0.04 -0.00 0.44 -0.75 4.13 3.77 1dzeA1 VAL 29 HB -0.03 0.11 0.16 -0.04 2.12 2.32 1dzeA1 VAL 29 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 1dzeA1 VAL 29 HG23 -0.01 0.01 0.08 -0.04 0.95 0.98 1dzeA1 LYS 30 H -0.15 0.47 -0.32 -0.55 8.42 7.86 1dzeA1 LYS 30 HA -0.12 -0.00 0.47 -0.75 4.32 3.91 1dzeA1 LYS 30 HB2 -0.56 0.10 0.12 -0.04 1.87 1.49 1dzeA1 LYS 30 HB3 -0.08 0.03 0.23 -0.04 1.79 1.92 1dzeA1 LYS 30 HG2 0.14 -0.01 -0.17 -0.04 1.46 1.37 1dzeA1 LYS 30 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 1dzeA1 LYS 30 HD2 -0.29 -0.04 -0.07 -0.04 1.69 1.25 1dzeA1 LYS 30 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.62 1dzeA1 LYS 30 HE2 0.24 -0.05 -0.17 -0.04 2.99 2.97 1dzeA1 LYS 30 HE3 0.18 0.07 -0.24 -0.04 2.99 2.96 1dzeA1 GLY 31 H -0.23 0.80 0.06 -0.55 8.43 8.51 1dzeA1 GLY 31 HA2 -1.24 -0.03 0.38 -0.51 4.01 2.61 1dzeA1 GLY 31 HA3 -0.95 0.03 0.35 -0.51 4.01 2.92 1dzeA1 MET 32 H -0.16 0.28 -0.80 -0.55 8.47 7.24 1dzeA1 MET 32 HA -0.09 0.03 0.30 -0.75 4.52 4.00 1dzeA1 MET 32 HB2 -0.07 0.26 0.10 -0.04 2.15 2.40 1dzeA1 MET 32 HB3 -0.05 -0.09 -0.05 -0.04 2.03 1.80 1dzeA1 MET 32 HG2 -0.04 -0.06 0.02 -0.04 2.63 2.50 1dzeA1 MET 32 HG3 -0.05 0.20 0.07 -0.04 2.56 2.74 1dzeA1 MET 32 HE3 -0.02 0.02 0.00 -0.04 2.10 2.05 1dzeA1 GLY 33 H -0.10 0.27 -0.16 -0.55 8.43 7.90 1dzeA1 GLY 33 HA2 -0.03 0.11 0.64 -0.51 4.01 4.22 1dzeA1 GLY 33 HA3 -0.03 -0.03 0.30 -0.51 4.01 3.74 1dzeA1 VAL 34 H -0.13 0.33 -0.36 -0.55 8.24 7.54 1dzeA1 VAL 34 HA 0.08 -0.09 0.47 -0.75 4.13 3.83 1dzeA1 VAL 34 HB -0.11 0.20 0.08 -0.04 2.12 2.25 1dzeA1 VAL 34 HG13 0.25 -0.04 -0.17 -0.04 0.97 0.97 1dzeA1 VAL 34 HG23 -0.20 -0.01 0.01 -0.04 0.95 0.71 1dzeA1 SER 35 H 0.09 -0.02 0.25 -0.55 8.46 8.23 1dzeA1 SER 35 HA 0.04 0.25 0.78 -0.75 4.49 4.80 1dzeA1 SER 35 HB2 0.03 -0.03 0.01 -0.04 3.95 3.91 1dzeA1 SER 35 HB3 0.02 0.09 0.04 -0.04 3.93 4.04 1dzeA1 ASP 36 H 0.17 -0.02 0.14 -0.55 8.40 8.14 1dzeA1 ASP 36 HA 0.10 0.19 0.59 -0.75 4.63 4.75 1dzeA1 ASP 36 HB2 0.23 0.07 0.19 -0.04 2.71 3.16 1dzeA1 ASP 36 HB3 0.43 -0.04 0.23 -0.04 2.70 3.27 1dzeA1 PRO 37 HA 0.05 0.11 0.34 -0.51 4.44 4.44 1dzeA1 PRO 37 HB2 0.03 0.05 -0.02 -0.04 2.28 2.29 1dzeA1 PRO 37 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 1dzeA1 PRO 37 HG2 0.05 -0.03 0.07 -0.04 2.03 2.09 1dzeA1 PRO 37 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 1dzeA1 PRO 37 HD2 0.07 0.01 0.31 -0.04 3.68 4.04 1dzeA1 PRO 37 HD3 0.05 0.31 0.32 -0.04 3.65 4.29 1dzeA1 ASP 38 H 0.11 0.03 -0.29 -0.55 8.40 7.70 1dzeA1 ASP 38 HA -0.01 0.15 0.73 -0.75 4.63 4.75 1dzeA1 ASP 38 HB2 0.14 -0.17 0.15 -0.04 2.71 2.79 1dzeA1 ASP 38 HB3 0.20 0.32 0.01 -0.04 2.70 3.19 1dzeA1 ALA 39 H 0.19 -0.04 0.02 -0.55 8.40 8.02 1dzeA1 ALA 39 HA 0.15 0.17 0.43 -0.75 4.34 4.34 1dzeA1 ALA 39 HB3 -0.02 0.00 0.03 -0.04 1.41 1.39 1dzeA1 LYS 40 H 0.15 0.85 -0.06 -0.55 8.42 8.80 1dzeA1 LYS 40 HA 0.19 0.05 0.30 -0.75 4.32 4.10 1dzeA1 LYS 40 HB2 0.08 -0.06 -0.10 -0.04 1.87 1.75 1dzeA1 LYS 40 HB3 0.06 -0.01 -0.12 -0.04 1.79 1.68 1dzeA1 LYS 40 HG2 0.04 0.07 -0.10 -0.04 1.46 1.43 1dzeA1 LYS 40 HG3 0.09 -0.14 -0.45 -0.04 1.46 0.93 1dzeA1 LYS 40 HD2 0.03 0.18 -0.07 -0.04 1.69 1.79 1dzeA1 LYS 40 HD3 0.05 0.04 -0.49 -0.04 1.68 1.25 1dzeA1 LYS 40 HE2 0.04 -0.05 -0.11 -0.04 2.99 2.83 1dzeA1 LYS 40 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.89 1dzeA1 LYS 41 H 0.04 0.27 -0.74 -0.55 8.42 7.43 1dzeA1 LYS 41 HA -0.01 0.05 0.57 -0.75 4.32 4.18 1dzeA1 LYS 41 HB2 -0.10 0.20 0.22 -0.04 1.87 2.15 1dzeA1 LYS 41 HB3 -0.28 0.00 -0.03 -0.04 1.79 1.44 1dzeA1 LYS 41 HG2 -0.07 -0.08 0.07 -0.04 1.46 1.34 1dzeA1 LYS 41 HG3 -0.04 0.02 0.05 -0.04 1.46 1.44 1dzeA1 LYS 41 HD2 -0.16 -0.03 0.00 -0.04 1.69 1.47 1dzeA1 LYS 41 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.54 1dzeA1 LYS 41 HE2 -0.18 0.06 0.10 -0.04 2.99 2.94 1dzeA1 LYS 41 HE3 -0.11 -0.04 0.03 -0.04 2.99 2.83 1dzeA1 PHE 42 H 0.04 0.51 -0.00 -0.55 8.34 8.34 1dzeA1 PHE 42 HA -0.06 -0.01 0.52 -0.75 4.62 4.32 1dzeA1 PHE 42 HB2 -0.20 0.14 0.27 -0.04 3.15 3.33 1dzeA1 PHE 42 HB3 -0.27 -0.06 -0.00 -0.04 3.06 2.69 1dzeA1 PHE 42 HD2 -0.09 0.02 -0.03 -0.04 7.28 7.14 1dzeA1 PHE 42 HE2 -0.04 0.11 -0.01 -0.04 7.38 7.40 1dzeA1 PHE 42 HZ -0.05 0.04 -0.21 -0.04 7.32 7.06 1dzeA1 TYR 43 H 0.19 0.67 -0.07 -0.55 8.29 8.54 1dzeA1 TYR 43 HA -0.04 0.01 0.44 -0.75 4.56 4.22 1dzeA1 TYR 43 HB2 0.01 0.09 0.06 -0.04 3.06 3.18 1dzeA1 TYR 43 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.90 1dzeA1 TYR 43 HD2 -0.02 0.04 -0.06 -0.04 7.15 7.06 1dzeA1 TYR 43 HE2 -0.07 -0.05 -0.03 -0.04 6.85 6.66 1dzeA1 ALA 44 H 0.11 0.26 -0.54 -0.55 8.40 7.68 1dzeA1 ALA 44 HA 0.08 0.02 0.45 -0.75 4.34 4.14 1dzeA1 ALA 44 HB3 0.04 0.06 0.15 -0.04 1.41 1.62 1dzeA1 ILE 45 H 0.03 0.67 0.00 -0.55 8.25 8.40 1dzeA1 ILE 45 HA 0.05 0.01 0.47 -0.75 4.18 3.95 1dzeA1 ILE 45 HB 0.04 0.07 0.18 -0.04 1.89 2.14 1dzeA1 ILE 45 HG12 0.01 -0.07 0.03 -0.04 1.49 1.43 1dzeA1 ILE 45 HG13 -0.02 0.10 0.10 -0.04 1.21 1.35 1dzeA1 ILE 45 HG23 0.08 -0.05 -0.09 -0.04 0.93 0.83 1dzeA1 ILE 45 HD13 -0.09 -0.03 -0.11 -0.04 0.88 0.61 1dzeA1 THR 46 H 0.03 0.69 -0.06 -0.55 8.28 8.40 1dzeA1 THR 46 HA 0.05 0.01 0.36 -0.75 4.39 4.06 1dzeA1 THR 46 HB -0.23 0.03 0.10 -0.04 4.32 4.18 1dzeA1 THR 46 HG23 -0.31 -0.01 0.04 -0.04 1.22 0.90 1dzeA1 THR 47 H 0.07 0.59 -0.19 -0.55 8.28 8.20 1dzeA1 THR 47 HA 0.30 0.03 0.52 -0.75 4.39 4.49 1dzeA1 THR 47 HB 0.13 0.06 0.09 -0.04 4.32 4.55 1dzeA1 THR 47 HG23 0.18 -0.04 0.01 -0.04 1.22 1.33 1dzeA1 LEU 48 H 0.10 0.43 -0.26 -0.55 8.37 8.08 1dzeA1 LEU 48 HA 0.10 -0.03 0.46 -0.75 4.35 4.12 1dzeA1 LEU 48 HB2 0.08 0.30 0.17 -0.04 1.64 2.14 1dzeA1 LEU 48 HB3 0.08 -0.06 -0.06 -0.04 1.64 1.55 1dzeA1 LEU 48 HG 0.06 0.04 0.05 -0.04 1.64 1.75 1dzeA1 LEU 48 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1dzeA1 LEU 48 HD23 0.05 -0.03 0.04 -0.04 0.89 0.90 1dzeA1 VAL 49 H 0.12 0.37 -0.35 -0.55 8.24 7.83 1dzeA1 VAL 49 HA 0.12 0.01 0.55 -0.75 4.13 4.06 1dzeA1 VAL 49 HB 0.14 0.23 0.17 -0.04 2.12 2.62 1dzeA1 VAL 49 HG13 0.10 -0.04 -0.05 -0.04 0.97 0.94 1dzeA1 VAL 49 HG23 0.09 0.07 0.04 -0.04 0.95 1.11 1dzeA1 PRO 50 HA 0.19 -0.02 0.45 -0.51 4.44 4.55 1dzeA1 PRO 50 HB2 0.16 0.10 -0.05 -0.04 2.28 2.45 1dzeA1 PRO 50 HB3 0.23 -0.03 -0.03 -0.04 2.02 2.15 1dzeA1 PRO 50 HG2 0.24 0.13 0.09 -0.04 2.03 2.45 1dzeA1 PRO 50 HG3 0.48 0.08 -0.04 -0.04 2.03 2.51 1dzeA1 PRO 50 HD2 0.21 0.12 -0.15 -0.04 3.68 3.82 1dzeA1 PRO 50 HD3 0.27 0.17 0.13 -0.04 3.65 4.17 1dzeA1 ALA 51 H 0.15 0.44 -0.27 -0.55 8.40 8.18 1dzeA1 ALA 51 HA 0.13 0.02 0.38 -0.75 4.34 4.12 1dzeA1 ALA 51 HB3 0.09 0.05 0.09 -0.04 1.41 1.60 1dzeA1 ILE 52 H 0.12 0.51 -0.24 -0.55 8.25 8.09 1dzeA1 ILE 52 HA 0.08 0.00 0.43 -0.75 4.18 3.94 1dzeA1 ILE 52 HB 0.12 0.15 0.17 -0.04 1.89 2.29 1dzeA1 ILE 52 HG12 0.00 -0.09 0.04 -0.04 1.49 1.41 1dzeA1 ILE 52 HG13 0.07 0.24 0.16 -0.04 1.21 1.64 1dzeA1 ILE 52 HG23 0.10 -0.04 -0.03 -0.04 0.93 0.91 1dzeA1 ILE 52 HD13 0.09 -0.02 -0.03 -0.04 0.88 0.87 1dzeA1 ALA 53 H 0.16 0.51 -0.11 -0.55 8.40 8.41 1dzeA1 ALA 53 HA 0.11 -0.05 0.31 -0.75 4.34 3.96 1dzeA1 ALA 53 HB3 0.22 0.03 0.07 -0.04 1.41 1.69 1dzeA1 PHE 54 H 0.28 0.64 -0.44 -0.55 8.34 8.27 1dzeA1 PHE 54 HA 0.10 -0.01 0.44 -0.75 4.62 4.40 1dzeA1 PHE 54 HB2 0.06 0.01 -0.07 -0.04 3.15 3.11 1dzeA1 PHE 54 HB3 0.06 0.27 0.21 -0.04 3.06 3.55 1dzeA1 PHE 54 HD2 0.03 0.08 0.05 -0.04 7.28 7.40 1dzeA1 PHE 54 HE2 0.02 0.00 -0.03 -0.04 7.38 7.34 1dzeA1 PHE 54 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1dzeA1 THR 55 H 0.19 0.49 0.03 -0.55 8.28 8.44 1dzeA1 THR 55 HA -0.30 -0.02 0.36 -0.75 4.39 3.68 1dzeA1 THR 55 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1dzeA1 THR 55 HG23 0.17 0.07 0.11 -0.04 1.22 1.53 1dzeA1 MET 56 H -0.02 0.63 -0.21 -0.55 8.47 8.32 1dzeA1 MET 56 HA -0.15 -0.02 0.46 -0.75 4.52 4.06 1dzeA1 MET 56 HB2 -0.11 0.08 0.05 -0.04 2.15 2.13 1dzeA1 MET 56 HB3 -0.27 0.03 -0.04 -0.04 2.03 1.71 1dzeA1 MET 56 HG2 0.00 0.10 -0.05 -0.04 2.63 2.64 1dzeA1 MET 56 HG3 -0.03 -0.05 -0.13 -0.04 2.56 2.30 1dzeA1 MET 56 HE3 0.02 -0.01 -0.18 -0.04 2.10 1.89 1dzeA1 TYR 57 H 0.01 0.67 -0.15 -0.55 8.29 8.26 1dzeA1 TYR 57 HA -0.16 -0.02 0.51 -0.75 4.56 4.14 1dzeA1 TYR 57 HB2 -0.06 0.34 0.19 -0.04 3.06 3.48 1dzeA1 TYR 57 HB3 -0.08 -0.06 -0.10 -0.04 2.98 2.70 1dzeA1 TYR 57 HD2 -0.04 0.06 0.03 -0.04 7.15 7.15 1dzeA1 TYR 57 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.74 1dzeA1 LEU 58 H -0.22 0.65 -0.10 -0.55 8.37 8.15 1dzeA1 LEU 58 HA -0.11 0.02 0.47 -0.75 4.35 3.98 1dzeA1 LEU 58 HB2 -0.67 0.06 0.07 -0.04 1.64 1.05 1dzeA1 LEU 58 HB3 -0.34 0.13 0.13 -0.04 1.64 1.52 1dzeA1 LEU 58 HG -0.12 -0.05 -0.16 -0.04 1.64 1.28 1dzeA1 LEU 58 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 1dzeA1 LEU 58 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.62 1dzeA1 SER 59 H -0.14 0.61 -0.12 -0.55 8.46 8.26 1dzeA1 SER 59 HA -0.02 0.04 0.40 -0.75 4.49 4.16 1dzeA1 SER 59 HB2 0.09 -0.10 0.07 -0.04 3.95 3.97 1dzeA1 SER 59 HB3 -0.06 0.15 0.13 -0.04 3.93 4.11 1dzeA1 MET 60 H -0.14 0.36 -0.53 -0.55 8.47 7.61 1dzeA1 MET 60 HA -0.03 -0.01 0.31 -0.75 4.52 4.03 1dzeA1 MET 60 HB2 -0.20 0.19 0.09 -0.04 2.15 2.19 1dzeA1 MET 60 HB3 -0.35 -0.04 -0.10 -0.04 2.03 1.50 1dzeA1 MET 60 HG2 -0.25 -0.05 -0.09 -0.04 2.63 2.19 1dzeA1 MET 60 HG3 -0.40 0.28 0.00 -0.04 2.56 2.41 1dzeA1 MET 60 HE3 -0.92 0.02 -0.18 -0.04 2.10 0.98 1dzeA1 LEU 61 H -0.00 0.43 -0.15 -0.55 8.37 8.11 1dzeA1 LEU 61 HA 0.11 0.00 0.42 -0.75 4.35 4.12 1dzeA1 LEU 61 HB2 0.07 0.04 -0.00 -0.04 1.64 1.70 1dzeA1 LEU 61 HB3 0.04 0.06 0.14 -0.04 1.64 1.84 1dzeA1 LEU 61 HG 0.16 0.03 -0.14 -0.04 1.64 1.65 1dzeA1 LEU 61 HD13 0.27 -0.05 -0.02 -0.04 0.93 1.08 1dzeA1 LEU 61 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 1dzeA1 LEU 62 H 0.02 0.69 0.00 -0.55 8.37 8.54 1dzeA1 LEU 62 HA 0.04 0.06 0.44 -0.75 4.35 4.14 1dzeA1 LEU 62 HB2 0.02 -0.02 0.05 -0.04 1.64 1.66 1dzeA1 LEU 62 HB3 0.03 -0.03 0.15 -0.04 1.64 1.75 1dzeA1 LEU 62 HG -0.00 0.09 0.06 -0.04 1.64 1.74 1dzeA1 LEU 62 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1dzeA1 LEU 62 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 1dzeA1 GLY 63 H 0.08 0.15 -1.11 -0.55 8.43 7.00 1dzeA1 GLY 63 HA2 0.09 0.06 0.24 -0.51 4.01 3.89 1dzeA1 GLY 63 HA3 0.07 0.15 0.69 -0.51 4.01 4.41 1dzeA1 TYR 64 H 0.18 0.09 -0.25 -0.55 8.29 7.75 1dzeA1 TYR 64 HA 0.09 0.08 0.36 -0.75 4.56 4.33 1dzeA1 TYR 64 HB2 0.03 0.01 0.10 -0.04 3.06 3.16 1dzeA1 TYR 64 HB3 -0.03 -0.12 0.16 -0.04 2.98 2.95 1dzeA1 TYR 64 HD2 0.11 -0.02 -0.05 -0.04 7.15 7.14 1dzeA1 TYR 64 HE2 0.28 -0.01 -0.04 -0.04 6.85 7.04 1dzeA1 GLY 65 H -0.07 0.34 -0.41 -0.55 8.43 7.75 1dzeA1 GLY 65 HA2 -1.54 0.01 0.25 -0.51 4.01 2.23 1dzeA1 GLY 65 HA3 -0.68 -0.09 0.16 -0.51 4.01 2.90 1dzeA1 LEU 66 H -0.08 0.58 -0.78 -0.55 8.37 7.55 1dzeA1 LEU 66 HA -0.21 0.01 1.02 -0.75 4.35 4.42 1dzeA1 LEU 66 HB2 -0.01 -0.07 -0.08 -0.04 1.64 1.44 1dzeA1 LEU 66 HB3 -0.07 0.15 0.05 -0.04 1.64 1.73 1dzeA1 LEU 66 HG -1.29 -0.15 -0.11 -0.04 1.64 0.05 1dzeA1 LEU 66 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.76 1dzeA1 LEU 66 HD23 -0.22 -0.03 -0.06 -0.04 0.89 0.54 1dzeA1 THR 67 H -0.01 0.61 0.36 -0.55 8.28 8.69 1dzeA1 THR 67 HA 0.06 0.20 0.85 -0.75 4.39 4.75 1dzeA1 THR 67 HB 0.34 -0.02 -0.09 -0.04 4.32 4.51 1dzeA1 THR 67 HG23 0.16 0.07 -0.05 -0.04 1.22 1.36 1dzeA1 MET 68 H 0.01 0.23 0.15 -0.55 8.47 8.32 1dzeA1 MET 68 HA -0.01 0.23 0.72 -0.75 4.52 4.71 1dzeA1 MET 68 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.15 1dzeA1 MET 68 HB3 -0.02 -0.02 -0.16 -0.04 2.03 1.79 1dzeA1 MET 68 HG2 -0.03 -0.01 -0.42 -0.04 2.63 2.13 1dzeA1 MET 68 HG3 -0.02 -0.02 -0.10 -0.04 2.56 2.38 1dzeA1 MET 68 HE3 -0.04 -0.00 -0.04 -0.04 2.10 1.98 1dzeA1 VAL 69 H 0.05 0.92 0.25 -0.55 8.24 8.91 1dzeA1 VAL 69 HA 0.06 0.20 1.01 -0.75 4.13 4.65 1dzeA1 VAL 69 HB 0.17 0.02 0.11 -0.04 2.12 2.38 1dzeA1 VAL 69 HG13 0.29 0.02 -0.36 -0.04 0.97 0.88 1dzeA1 VAL 69 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.91 1dzeA1 PRO 70 HA -0.05 0.28 1.02 -0.51 4.44 5.18 1dzeA1 PRO 70 HB2 0.01 0.02 0.08 -0.04 2.28 2.36 1dzeA1 PRO 70 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.99 1dzeA1 PRO 70 HG2 0.06 0.02 0.27 -0.04 2.03 2.33 1dzeA1 PRO 70 HG3 0.02 -0.00 0.13 -0.04 2.03 2.14 1dzeA1 PRO 70 HD2 0.05 0.12 0.28 -0.04 3.68 4.09 1dzeA1 PRO 70 HD3 0.02 0.15 0.10 -0.04 3.65 3.88 1dzeA1 PHE 71 H -0.26 0.44 0.32 -0.55 8.34 8.29 1dzeA1 PHE 71 HA 0.06 0.16 0.75 -0.75 4.62 4.84 1dzeA1 PHE 71 HB2 0.19 -0.20 0.00 -0.04 3.15 3.10 1dzeA1 PHE 71 HB3 0.10 0.15 -0.13 -0.04 3.06 3.14 1dzeA1 PHE 71 HD2 0.13 -0.07 -0.19 -0.04 7.28 7.11 1dzeA1 PHE 71 HE2 0.07 -0.04 -0.02 -0.04 7.38 7.35 1dzeA1 PHE 71 HZ -0.00 0.46 0.13 -0.04 7.32 7.86 1dzeA1 GLY 72 H 0.13 0.10 0.21 -0.55 8.43 8.33 1dzeA1 GLY 72 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 1dzeA1 GLY 72 HA3 -0.14 0.16 0.72 -0.51 4.01 4.24 1dzeA1 GLY 73 H -0.11 0.16 0.10 -0.55 8.43 8.03 1dzeA1 GLY 73 HA2 -0.05 0.17 0.76 -0.51 4.01 4.38 1dzeA1 GLY 73 HA3 -0.06 -0.01 0.42 -0.51 4.01 3.84 1dzeA1 GLU 74 H -0.14 0.38 -0.75 -0.55 8.60 7.54 1dzeA1 GLU 74 HA -0.10 0.07 0.53 -0.75 4.29 4.03 1dzeA1 GLU 74 HB2 -0.30 0.08 -0.14 -0.04 2.09 1.69 1dzeA1 GLU 74 HB3 -0.17 0.04 -0.08 -0.04 1.99 1.73 1dzeA1 GLU 74 HG2 -0.10 0.01 0.02 -0.04 2.34 2.22 1dzeA1 GLU 74 HG3 -0.13 0.00 -0.80 -0.04 2.34 1.38 1dzeA1 GLN 75 H -0.09 0.17 0.09 -0.55 8.47 8.08 1dzeA1 GLN 75 HA -0.08 0.10 0.59 -0.75 4.36 4.22 1dzeA1 GLN 75 HB2 -0.05 -0.03 0.17 -0.04 2.15 2.20 1dzeA1 GLN 75 HB3 -0.04 0.02 -0.10 -0.04 2.02 1.85 1dzeA1 GLN 75 HG2 -0.04 -0.04 -0.10 -0.04 2.40 2.18 1dzeA1 GLN 75 HG3 -0.03 -0.01 -0.02 -0.04 2.39 2.29 1dzeA1 GLN 75 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1dzeA1 GLN 75 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.57 1dzeA1 ASN 76 H -0.11 0.95 0.20 -0.55 8.53 9.02 1dzeA1 ASN 76 HA -0.11 0.16 0.84 -0.75 4.76 4.90 1dzeA1 ASN 76 HB2 0.08 0.05 0.12 -0.04 2.88 3.08 1dzeA1 ASN 76 HB3 -0.07 -0.00 -0.00 -0.04 2.79 2.68 1dzeA1 ASN 76 HD21 -0.92 0.03 -0.00 -0.04 7.03 6.10 1dzeA1 ASN 76 HD22 -0.44 -0.02 -0.00 -0.04 7.74 7.23 1dzeA1 PRO 77 HA -0.08 0.37 0.72 -0.51 4.44 4.95 1dzeA1 PRO 77 HB2 -0.20 -0.05 0.09 -0.04 2.28 2.08 1dzeA1 PRO 77 HB3 -0.09 0.09 0.15 -0.04 2.02 2.13 1dzeA1 PRO 77 HG2 -0.02 -0.07 0.24 -0.04 2.03 2.13 1dzeA1 PRO 77 HG3 -0.03 -0.01 0.16 -0.04 2.03 2.11 1dzeA1 PRO 77 HD2 -0.05 0.06 0.28 -0.04 3.68 3.93 1dzeA1 PRO 77 HD3 -0.05 0.23 0.28 -0.04 3.65 4.07 1dzeA1 ILE 78 H -0.03 0.50 0.24 -0.55 8.25 8.41 1dzeA1 ILE 78 HA 0.06 0.10 0.85 -0.75 4.18 4.44 1dzeA1 ILE 78 HB 0.10 -0.07 0.01 -0.04 1.89 1.89 1dzeA1 ILE 78 HG12 0.12 0.14 -0.18 -0.04 1.49 1.53 1dzeA1 ILE 78 HG13 0.14 0.21 -0.04 -0.04 1.21 1.48 1dzeA1 ILE 78 HG23 0.17 -0.02 -0.26 -0.04 0.93 0.77 1dzeA1 ILE 78 HD13 0.18 0.02 -0.14 -0.04 0.88 0.89 1dzeA1 TYR 79 H 0.17 0.17 0.09 -0.55 8.29 8.18 1dzeA1 TYR 79 HA -0.15 0.31 0.95 -0.75 4.56 4.92 1dzeA1 TYR 79 HB2 -0.08 -0.04 0.20 -0.04 3.06 3.11 1dzeA1 TYR 79 HB3 -0.24 -0.06 0.08 -0.04 2.98 2.71 1dzeA1 TYR 79 HD2 -0.07 0.02 -0.12 -0.04 7.15 6.94 1dzeA1 TYR 79 HE2 0.02 0.06 -0.07 -0.04 6.85 6.82 1dzeA1 TRP 80 H -0.06 0.41 0.16 -0.55 7.97 7.93 1dzeA1 TRP 80 HA 0.22 0.11 0.63 -0.75 4.62 4.82 1dzeA1 TRP 80 HB2 -0.02 -0.04 0.02 -0.04 3.23 3.15 1dzeA1 TRP 80 HB3 -0.03 0.09 -0.01 -0.04 3.23 3.24 1dzeA1 TRP 80 HD1 -0.07 0.05 -0.14 -0.04 7.22 7.01 1dzeA1 TRP 80 HE1 -0.21 0.27 -0.15 -0.04 10.20 10.06 1dzeA1 TRP 80 HE3 -0.00 -0.15 -0.44 -0.04 7.59 6.96 1dzeA1 TRP 80 HZ2 -0.54 0.09 -0.18 -0.04 7.44 6.77 1dzeA1 TRP 80 HZ3 0.05 -0.02 -0.08 -0.04 7.13 7.05 1dzeA1 TRP 80 HH2 0.22 0.01 -0.09 -0.04 7.19 7.29 1dzeA1 ALA 81 H -1.02 0.47 0.03 -0.55 8.40 7.33 1dzeA1 ALA 81 HA -0.48 0.04 0.44 -0.75 4.34 3.59 1dzeA1 ALA 81 HB3 -0.73 0.02 0.08 -0.04 1.41 0.74 1dzeA1 ARG 82 H -0.39 0.23 -0.74 -0.55 8.46 7.01 1dzeA1 ARG 82 HA -0.99 0.08 0.47 -0.75 4.34 3.14 1dzeA1 ARG 82 HB2 -0.70 0.29 0.09 -0.04 1.90 1.54 1dzeA1 ARG 82 HB3 -2.14 0.00 -0.10 -0.04 1.80 -0.48 1dzeA1 ARG 82 HG2 -0.81 -0.01 -0.02 -0.04 1.67 0.80 1dzeA1 ARG 82 HG3 -0.52 -0.00 -0.02 -0.04 1.67 1.09 1dzeA1 ARG 82 HD2 -1.17 0.00 -0.03 -0.04 3.22 1.98 1dzeA1 ARG 82 HD3 -0.37 -0.02 -0.03 -0.04 3.22 2.76 1dzeA1 TYR 83 H -0.14 0.36 -0.10 -0.55 8.29 7.87 1dzeA1 TYR 83 HA -0.21 0.06 0.53 -0.75 4.56 4.19 1dzeA1 TYR 83 HB2 0.02 0.13 0.14 -0.04 3.06 3.31 1dzeA1 TYR 83 HB3 -0.00 0.00 -0.00 -0.04 2.98 2.93 1dzeA1 TYR 83 HD2 0.04 0.02 0.05 -0.04 7.15 7.22 1dzeA1 TYR 83 HE2 0.17 0.03 -0.10 -0.04 6.85 6.91 1dzeA1 ALA 84 H 0.12 0.39 -0.10 -0.55 8.40 8.27 1dzeA1 ALA 84 HA 0.15 0.06 0.36 -0.75 4.34 4.16 1dzeA1 ALA 84 HB3 0.35 0.02 0.04 -0.04 1.41 1.79 1dzeA1 ASP 85 H -0.22 0.26 -0.60 -0.55 8.40 7.29 1dzeA1 ASP 85 HA 0.08 0.06 0.44 -0.75 4.63 4.45 1dzeA1 ASP 85 HB2 -0.27 0.14 0.11 -0.04 2.71 2.65 1dzeA1 ASP 85 HB3 -0.57 0.14 0.15 -0.04 2.70 2.37 1dzeA1 TRP 86 H -0.33 0.58 0.01 -0.55 7.97 7.68 1dzeA1 TRP 86 HA -0.17 -0.02 0.51 -0.75 4.62 4.19 1dzeA1 TRP 86 HB2 -0.22 0.07 0.11 -0.04 3.23 3.14 1dzeA1 TRP 86 HB3 -0.33 -0.04 0.08 -0.04 3.23 2.90 1dzeA1 TRP 86 HD1 -0.19 -0.06 -0.07 -0.04 7.22 6.86 1dzeA1 TRP 86 HE1 -0.07 -0.03 -0.01 -0.04 10.20 10.05 1dzeA1 TRP 86 HE3 -0.42 0.01 -0.07 -0.04 7.59 7.07 1dzeA1 TRP 86 HZ2 -0.47 -0.03 -0.01 -0.04 7.44 6.89 1dzeA1 TRP 86 HZ3 -0.55 0.02 -0.09 -0.04 7.13 6.48 1dzeA1 TRP 86 HH2 -1.34 -0.02 -0.04 -0.04 7.19 5.74 1dzeA1 LEU 87 H 0.01 0.36 -0.54 -0.55 8.37 7.66 1dzeA1 LEU 87 HA -0.10 0.01 0.33 -0.75 4.35 3.84 1dzeA1 LEU 87 HB2 -0.14 0.14 0.07 -0.04 1.64 1.67 1dzeA1 LEU 87 HB3 -0.57 0.10 0.03 -0.04 1.64 1.15 1dzeA1 LEU 87 HG -0.55 -0.00 -0.10 -0.04 1.64 0.94 1dzeA1 LEU 87 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.78 1dzeA1 LEU 87 HD23 -0.44 -0.01 -0.04 -0.04 0.89 0.36 1dzeA1 PHE 88 H 0.08 0.28 -0.18 -0.55 8.34 7.97 1dzeA1 PHE 88 HA 0.05 0.15 0.85 -0.75 4.62 4.91 1dzeA1 PHE 88 HB2 0.05 0.06 0.06 -0.04 3.15 3.28 1dzeA1 PHE 88 HB3 0.05 -0.02 0.08 -0.04 3.06 3.12 1dzeA1 PHE 88 HD2 0.05 0.11 0.08 -0.04 7.28 7.47 1dzeA1 PHE 88 HE2 0.05 -0.01 0.01 -0.04 7.38 7.38 1dzeA1 PHE 88 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 1dzeA1 THR 89 H 0.17 0.38 -0.03 -0.55 8.28 8.25 1dzeA1 THR 89 HA 0.12 0.07 0.57 -0.75 4.39 4.40 1dzeA1 THR 89 HB 0.15 0.31 0.17 -0.04 4.32 4.90 1dzeA1 THR 89 HG23 0.04 -0.02 -0.21 -0.04 1.22 0.99 1dzeA1 THR 90 H -0.02 0.50 0.02 -0.55 8.28 8.23 1dzeA1 THR 90 HA -0.05 0.05 0.57 -0.75 4.39 4.20 1dzeA1 THR 90 HB -0.20 -0.05 0.02 -0.04 4.32 4.05 1dzeA1 THR 90 HG23 -0.79 -0.02 0.05 -0.04 1.22 0.42 1dzeA1 PRO 91 HA 0.12 0.05 0.47 -0.51 4.44 4.57 1dzeA1 PRO 91 HB2 0.09 0.10 -0.01 -0.04 2.28 2.41 1dzeA1 PRO 91 HB3 0.07 -0.03 0.05 -0.04 2.02 2.07 1dzeA1 PRO 91 HG2 0.01 0.27 0.12 -0.04 2.03 2.39 1dzeA1 PRO 91 HG3 0.03 -0.05 -0.01 -0.04 2.03 1.96 1dzeA1 PRO 91 HD2 0.07 0.10 -0.83 -0.04 3.68 2.98 1dzeA1 PRO 91 HD3 0.01 0.17 -0.14 -0.04 3.65 3.65 1dzeA1 LEU 92 H 0.10 0.43 -0.24 -0.55 8.37 8.11 1dzeA1 LEU 92 HA 0.09 0.02 0.51 -0.75 4.35 4.21 1dzeA1 LEU 92 HB2 0.10 0.15 0.18 -0.04 1.64 2.03 1dzeA1 LEU 92 HB3 0.09 0.02 0.01 -0.04 1.64 1.72 1dzeA1 LEU 92 HG 0.12 0.09 0.09 -0.04 1.64 1.90 1dzeA1 LEU 92 HD13 0.11 0.01 -0.05 -0.04 0.93 0.95 1dzeA1 LEU 92 HD23 0.07 -0.02 0.03 -0.04 0.89 0.93 1dzeA1 LEU 93 H 0.08 0.45 -0.20 -0.55 8.37 8.16 1dzeA1 LEU 93 HA 0.03 0.05 0.46 -0.75 4.35 4.14 1dzeA1 LEU 93 HB2 0.11 0.08 0.15 -0.04 1.64 1.94 1dzeA1 LEU 93 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1dzeA1 LEU 93 HG -0.45 0.02 0.02 -0.04 1.64 1.19 1dzeA1 LEU 93 HD13 -0.10 -0.00 0.02 -0.04 0.93 0.81 1dzeA1 LEU 93 HD23 -0.06 0.09 -0.10 -0.04 0.89 0.78 1dzeA1 LEU 94 H 0.15 0.32 -0.52 -0.55 8.37 7.77 1dzeA1 LEU 94 HA 0.12 0.04 0.53 -0.75 4.35 4.28 1dzeA1 LEU 94 HB2 0.16 0.15 0.23 -0.04 1.64 2.14 1dzeA1 LEU 94 HB3 0.13 -0.03 -0.08 -0.04 1.64 1.62 1dzeA1 LEU 94 HG 0.04 -0.09 -0.03 -0.04 1.64 1.52 1dzeA1 LEU 94 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 1dzeA1 LEU 94 HD23 0.20 0.02 -0.12 -0.04 0.89 0.95 1dzeA1 LEU 95 H 0.12 0.34 -0.33 -0.55 8.37 7.96 1dzeA1 LEU 95 HA 0.10 0.02 0.55 -0.75 4.35 4.26 1dzeA1 LEU 95 HB2 0.08 0.15 0.18 -0.04 1.64 2.01 1dzeA1 LEU 95 HB3 0.06 0.08 0.02 -0.04 1.64 1.75 1dzeA1 LEU 95 HG 0.00 -0.01 -0.02 -0.04 1.64 1.58 1dzeA1 LEU 95 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.91 1dzeA1 LEU 95 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1dzeA1 ASP 96 H 0.16 0.41 -0.17 -0.55 8.40 8.26 1dzeA1 ASP 96 HA 0.19 0.05 0.45 -0.75 4.63 4.57 1dzeA1 ASP 96 HB2 0.31 0.13 0.18 -0.04 2.71 3.29 1dzeA1 ASP 96 HB3 0.39 0.00 -0.06 -0.04 2.70 2.99 1dzeA1 LEU 97 H 0.29 0.39 -0.21 -0.55 8.37 8.30 1dzeA1 LEU 97 HA 0.35 0.05 0.38 -0.75 4.35 4.37 1dzeA1 LEU 97 HB2 0.31 0.12 0.12 -0.04 1.64 2.15 1dzeA1 LEU 97 HB3 0.61 -0.01 -0.10 -0.04 1.64 2.10 1dzeA1 LEU 97 HG 0.35 0.00 -0.02 -0.04 1.64 1.94 1dzeA1 LEU 97 HD13 0.33 -0.01 -0.05 -0.04 0.93 1.15 1dzeA1 LEU 97 HD23 0.12 0.04 -0.02 -0.04 0.89 0.99 1dzeA1 ALA 98 H 0.22 0.32 -0.43 -0.55 8.40 7.96 1dzeA1 ALA 98 HA -0.44 0.03 0.52 -0.75 4.34 3.70 1dzeA1 ALA 98 HB3 0.12 0.01 0.07 -0.04 1.41 1.56 1dzeA1 LEU 99 H 0.03 0.65 -0.12 -0.55 8.37 8.38 1dzeA1 LEU 99 HA -0.09 0.01 0.52 -0.75 4.35 4.04 1dzeA1 LEU 99 HB2 -0.19 0.11 0.18 -0.04 1.64 1.70 1dzeA1 LEU 99 HB3 -0.41 -0.00 -0.07 -0.04 1.64 1.12 1dzeA1 LEU 99 HG -0.13 0.10 0.04 -0.04 1.64 1.60 1dzeA1 LEU 99 HD13 -0.53 -0.01 -0.06 -0.04 0.93 0.29 1dzeA1 LEU 99 HD23 -0.15 -0.02 0.01 -0.04 0.89 0.69 1dzeA1 LEU 100 H 0.22 0.51 -0.12 -0.55 8.37 8.43 1dzeA1 LEU 100 HA 0.30 0.06 0.41 -0.75 4.35 4.36 1dzeA1 LEU 100 HB2 0.26 0.07 0.08 -0.04 1.64 2.01 1dzeA1 LEU 100 HB3 0.17 0.07 0.12 -0.04 1.64 1.96 1dzeA1 LEU 100 HG 0.05 0.03 -0.22 -0.04 1.64 1.46 1dzeA1 LEU 100 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1dzeA1 LEU 100 HD23 0.33 -0.02 -0.08 -0.04 0.89 1.07 1dzeA1 VAL 101 H -0.15 0.39 -0.23 -0.55 8.24 7.71 1dzeA1 VAL 101 HA -0.30 0.10 0.39 -0.75 4.13 3.57 1dzeA1 VAL 101 HB -0.60 0.25 0.11 -0.04 2.12 1.85 1dzeA1 VAL 101 HG13 -0.81 -0.05 -0.26 -0.04 0.97 -0.19 1dzeA1 VAL 101 HG23 -1.06 -0.04 -0.11 -0.04 0.95 -0.30 1dzeA1 ASP 102 H -0.16 0.15 -0.65 -0.55 8.40 7.19 1dzeA1 ASP 102 HA -0.11 0.01 0.32 -0.75 4.63 4.10 1dzeA1 ASP 102 HB2 -0.09 0.06 -0.35 -0.04 2.71 2.28 1dzeA1 ASP 102 HB3 -0.12 0.12 0.29 -0.04 2.70 2.95 1dzeA1 ALA 103 H -0.24 0.49 0.11 -0.55 8.40 8.21 1dzeA1 ALA 103 HA -0.18 0.15 0.54 -0.75 4.34 4.09 1dzeA1 ALA 103 HB3 -0.32 -0.04 0.02 -0.04 1.41 1.04 1dzeA1 ASP 104 H -0.02 0.08 0.16 -0.55 8.40 8.08 1dzeA1 ASP 104 HA -0.01 0.20 0.49 -0.75 4.63 4.55 1dzeA1 ASP 104 HB2 0.03 -0.11 0.18 -0.04 2.71 2.77 1dzeA1 ASP 104 HB3 0.02 -0.14 0.11 -0.04 2.70 2.65 1dzeA1 GLN 105 H 0.01 0.23 0.19 -0.55 8.47 8.36 1dzeA1 GLN 105 HA 0.02 0.13 0.38 -0.75 4.36 4.13 1dzeA1 GLN 105 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1dzeA1 GLN 105 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 1dzeA1 GLN 105 HG2 0.00 0.05 0.05 -0.04 2.40 2.46 1dzeA1 GLN 105 HG3 -0.00 0.03 0.10 -0.04 2.39 2.47 1dzeA1 GLN 105 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 1dzeA1 GLN 105 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1dzeA1 GLY 106 H 0.03 0.03 -0.35 -0.55 8.43 7.59 1dzeA1 GLY 106 HA2 0.04 0.15 0.49 -0.51 4.01 4.17 1dzeA1 GLY 106 HA3 0.04 0.07 0.23 -0.51 4.01 3.85 1dzeA1 THR 107 H 0.07 0.11 -0.10 -0.55 8.28 7.81 1dzeA1 THR 107 HA 0.11 0.10 0.54 -0.75 4.39 4.39 1dzeA1 THR 107 HB 0.13 0.03 0.09 -0.04 4.32 4.52 1dzeA1 THR 107 HG23 0.10 0.03 0.11 -0.04 1.22 1.42 1dzeA1 ILE 108 H 0.09 0.47 -0.22 -0.55 8.25 8.04 1dzeA1 ILE 108 HA 0.15 0.08 0.37 -0.75 4.18 4.02 1dzeA1 ILE 108 HB 0.06 0.06 0.01 -0.04 1.89 1.98 1dzeA1 ILE 108 HG12 0.12 -0.02 -0.07 -0.04 1.49 1.47 1dzeA1 ILE 108 HG13 0.07 0.19 -0.11 -0.04 1.21 1.32 1dzeA1 ILE 108 HG23 0.08 0.00 -0.13 -0.04 0.93 0.84 1dzeA1 ILE 108 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 1dzeA1 LEU 109 H 0.06 0.35 -0.31 -0.55 8.37 7.93 1dzeA1 LEU 109 HA 0.05 0.03 0.46 -0.75 4.35 4.14 1dzeA1 LEU 109 HB2 0.04 0.06 0.13 -0.04 1.64 1.82 1dzeA1 LEU 109 HB3 0.04 0.14 0.13 -0.04 1.64 1.91 1dzeA1 LEU 109 HG 0.03 0.01 -0.16 -0.04 1.64 1.47 1dzeA1 LEU 109 HD13 0.02 -0.03 0.11 -0.04 0.93 0.99 1dzeA1 LEU 109 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 1dzeA1 ALA 110 H 0.08 0.24 -0.48 -0.55 8.40 7.70 1dzeA1 ALA 110 HA 0.04 0.06 0.52 -0.75 4.34 4.20 1dzeA1 ALA 110 HB3 0.14 0.06 0.13 -0.04 1.41 1.70 1dzeA1 LEU 111 H 0.11 0.58 -0.02 -0.55 8.37 8.50 1dzeA1 LEU 111 HA 0.14 0.03 0.43 -0.75 4.35 4.19 1dzeA1 LEU 111 HB2 0.10 0.09 0.20 -0.04 1.64 1.99 1dzeA1 LEU 111 HB3 0.06 0.01 -0.05 -0.04 1.64 1.62 1dzeA1 LEU 111 HG -0.10 0.01 0.03 -0.04 1.64 1.53 1dzeA1 LEU 111 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1dzeA1 LEU 111 HD23 -0.10 0.02 -0.09 -0.04 0.89 0.67 1dzeA1 VAL 112 H 0.08 0.78 -0.00 -0.55 8.24 8.55 1dzeA1 VAL 112 HA 0.07 0.03 0.51 -0.75 4.13 4.00 1dzeA1 VAL 112 HB 0.05 0.03 0.11 -0.04 2.12 2.27 1dzeA1 VAL 112 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1dzeA1 VAL 112 HG23 0.08 0.03 0.03 -0.04 0.95 1.05 1dzeA1 GLY 113 H 0.04 0.42 -0.39 -0.55 8.43 7.96 1dzeA1 GLY 113 HA2 0.01 -0.00 0.45 -0.51 4.01 3.95 1dzeA1 GLY 113 HA3 0.01 0.14 0.32 -0.51 4.01 3.97 1dzeA1 ALA 114 H 0.05 0.57 -0.17 -0.55 8.40 8.30 1dzeA1 ALA 114 HA -0.02 0.01 0.54 -0.75 4.34 4.12 1dzeA1 ALA 114 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 1dzeA1 ASP 115 H 0.07 0.58 -0.17 -0.55 8.40 8.34 1dzeA1 ASP 115 HA 0.09 0.03 0.50 -0.75 4.63 4.50 1dzeA1 ASP 115 HB2 0.14 0.11 0.11 -0.04 2.71 3.03 1dzeA1 ASP 115 HB3 0.07 0.07 0.16 -0.04 2.70 2.96 1dzeA1 GLY 116 H 0.02 0.62 -0.08 -0.55 8.43 8.44 1dzeA1 GLY 116 HA2 -0.03 0.04 0.46 -0.51 4.01 3.97 1dzeA1 GLY 116 HA3 -0.02 0.11 0.32 -0.51 4.01 3.90 1dzeA1 ILE 117 H -0.00 0.37 -0.39 -0.55 8.25 7.68 1dzeA1 ILE 117 HA -0.01 -0.02 0.46 -0.75 4.18 3.86 1dzeA1 ILE 117 HB -0.01 0.18 0.11 -0.04 1.89 2.13 1dzeA1 ILE 117 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.38 1dzeA1 ILE 117 HG13 -0.01 0.27 0.14 -0.04 1.21 1.57 1dzeA1 ILE 117 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 1dzeA1 ILE 117 HD13 -0.03 -0.03 -0.00 -0.04 0.88 0.78 1dzeA1 MET 118 H 0.01 0.34 -0.35 -0.55 8.47 7.92 1dzeA1 MET 118 HA -0.02 0.02 0.53 -0.75 4.52 4.29 1dzeA1 MET 118 HB2 0.02 0.03 0.03 -0.04 2.15 2.19 1dzeA1 MET 118 HB3 0.01 0.11 0.19 -0.04 2.03 2.31 1dzeA1 MET 118 HG2 -0.07 -0.07 -0.23 -0.04 2.63 2.22 1dzeA1 MET 118 HG3 -0.06 0.25 0.09 -0.04 2.56 2.80 1dzeA1 MET 118 HE3 -0.18 0.00 -0.03 -0.04 2.10 1.85 1dzeA1 ILE 119 H -0.01 0.51 -0.16 -0.55 8.25 8.04 1dzeA1 ILE 119 HA 0.10 0.08 0.58 -0.75 4.18 4.19 1dzeA1 ILE 119 HB -0.00 0.07 0.12 -0.04 1.89 2.03 1dzeA1 ILE 119 HG12 -0.04 0.16 -0.01 -0.04 1.49 1.56 1dzeA1 ILE 119 HG13 -0.01 0.09 -0.25 -0.04 1.21 0.99 1dzeA1 ILE 119 HG23 0.15 -0.03 -0.14 -0.04 0.93 0.86 1dzeA1 ILE 119 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 1dzeA1 GLY 120 H -0.02 0.70 0.10 -0.55 8.43 8.65 1dzeA1 GLY 120 HA2 -0.06 0.01 0.37 -0.51 4.01 3.82 1dzeA1 GLY 120 HA3 -0.07 0.11 0.32 -0.51 4.01 3.85 1dzeA1 THR 121 H -0.04 0.48 -0.25 -0.55 8.28 7.92 1dzeA1 THR 121 HA -0.21 -0.02 0.46 -0.75 4.39 3.87 1dzeA1 THR 121 HB 0.03 0.65 0.20 -0.04 4.32 5.16 1dzeA1 THR 121 HG23 0.22 -0.06 -0.18 -0.04 1.22 1.16 1dzeA1 GLY 122 H -0.02 0.35 -0.45 -0.55 8.43 7.77 1dzeA1 GLY 122 HA2 -0.12 0.03 0.43 -0.51 4.01 3.84 1dzeA1 GLY 122 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 1dzeA1 LEU 123 H -0.10 0.42 -0.32 -0.55 8.37 7.83 1dzeA1 LEU 123 HA -0.85 0.01 0.56 -0.75 4.35 3.32 1dzeA1 LEU 123 HB2 -0.08 -0.02 0.05 -0.04 1.64 1.54 1dzeA1 LEU 123 HB3 -0.16 0.18 0.18 -0.04 1.64 1.81 1dzeA1 LEU 123 HG -0.21 0.02 -0.25 -0.04 1.64 1.15 1dzeA1 LEU 123 HD13 -0.28 -0.03 0.03 -0.04 0.93 0.62 1dzeA1 LEU 123 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.71 1dzeA1 VAL 124 H -0.34 0.55 -0.07 -0.55 8.24 7.83 1dzeA1 VAL 124 HA -0.39 0.01 0.37 -0.75 4.13 3.36 1dzeA1 VAL 124 HB -1.15 0.16 0.14 -0.04 2.12 1.23 1dzeA1 VAL 124 HG13 -1.36 -0.03 -0.08 -0.04 0.97 -0.54 1dzeA1 VAL 124 HG23 -0.56 0.08 0.04 -0.04 0.95 0.46 1dzeA1 GLY 125 H -0.23 0.31 -0.47 -0.55 8.43 7.50 1dzeA1 GLY 125 HA2 0.13 -0.06 0.37 -0.51 4.01 3.94 1dzeA1 GLY 125 HA3 0.07 0.09 0.26 -0.51 4.01 3.91 1dzeA1 ALA 126 H -0.03 0.31 -0.23 -0.55 8.40 7.90 1dzeA1 ALA 126 HA 0.24 0.10 0.36 -0.75 4.34 4.28 1dzeA1 ALA 126 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1dzeA1 LEU 127 H -0.11 0.38 -0.33 -0.55 8.37 7.76 1dzeA1 LEU 127 HA 0.00 0.11 0.62 -0.75 4.35 4.33 1dzeA1 LEU 127 HB2 -0.13 0.02 0.01 -0.04 1.64 1.50 1dzeA1 LEU 127 HB3 -0.07 -0.07 0.08 -0.04 1.64 1.55 1dzeA1 LEU 127 HG -0.15 0.15 -0.02 -0.04 1.64 1.58 1dzeA1 LEU 127 HD13 -0.17 -0.03 -0.07 -0.04 0.93 0.61 1dzeA1 LEU 127 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1dzeA1 THR 128 H -0.01 0.39 -0.33 -0.55 8.28 7.78 1dzeA1 THR 128 HA 0.06 -0.08 0.49 -0.75 4.39 4.09 1dzeA1 THR 128 HB 0.12 0.18 0.16 -0.04 4.32 4.73 1dzeA1 THR 128 HG23 0.27 -0.10 -0.10 -0.04 1.22 1.25 1dzeA1 LYS 129 H 0.10 0.09 0.23 -0.55 8.42 8.28 1dzeA1 LYS 129 HA 0.18 0.25 0.41 -0.75 4.32 4.41 1dzeA1 LYS 129 HB2 0.09 -0.13 0.06 -0.04 1.87 1.85 1dzeA1 LYS 129 HB3 0.10 0.13 0.26 -0.04 1.79 2.24 1dzeA1 LYS 129 HG2 0.07 0.06 0.12 -0.04 1.46 1.68 1dzeA1 LYS 129 HG3 0.06 0.07 0.20 -0.04 1.46 1.75 1dzeA1 LYS 129 HD2 0.05 -0.08 0.08 -0.04 1.69 1.70 1dzeA1 LYS 129 HD3 0.04 -0.01 0.10 -0.04 1.68 1.77 1dzeA1 LYS 129 HE2 0.02 -0.06 0.06 -0.04 2.99 2.97 1dzeA1 LYS 129 HE3 0.02 0.04 0.09 -0.04 2.99 3.09 1dzeA1 VAL 130 H 0.14 0.06 -0.27 -0.55 8.24 7.62 1dzeA1 VAL 130 HA 0.06 0.14 0.88 -0.75 4.13 4.46 1dzeA1 VAL 130 HB 0.06 -0.05 0.18 -0.04 2.12 2.27 1dzeA1 VAL 130 HG13 -0.54 -0.04 0.02 -0.04 0.97 0.37 1dzeA1 VAL 130 HG23 0.09 0.02 0.00 -0.04 0.95 1.02 1dzeA1 TYR 131 H 0.25 0.19 0.07 -0.55 8.29 8.26 1dzeA1 TYR 131 HA -0.01 0.23 0.24 -0.75 4.56 4.26 1dzeA1 TYR 131 HB2 0.25 -0.01 0.08 -0.04 3.06 3.33 1dzeA1 TYR 131 HB3 0.12 -0.10 0.07 -0.04 2.98 3.03 1dzeA1 TYR 131 HD2 0.11 0.00 -0.09 -0.04 7.15 7.13 1dzeA1 TYR 131 HE2 0.15 0.12 -0.11 -0.04 6.85 6.97 1dzeA1 SER 132 H 0.08 0.05 -0.15 -0.55 8.46 7.88 1dzeA1 SER 132 HA 0.10 0.11 0.47 -0.75 4.49 4.41 1dzeA1 SER 132 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 1dzeA1 SER 132 HB3 -0.16 -0.07 0.08 -0.04 3.93 3.75 1dzeA1 TYR 133 H -0.09 0.12 -0.10 -0.55 8.29 7.66 1dzeA1 TYR 133 HA 0.03 -0.02 0.43 -0.75 4.56 4.25 1dzeA1 TYR 133 HB2 0.14 0.18 0.13 -0.04 3.06 3.47 1dzeA1 TYR 133 HB3 0.18 -0.01 0.02 -0.04 2.98 3.12 1dzeA1 TYR 133 HD2 0.07 -0.01 0.02 -0.04 7.15 7.18 1dzeA1 TYR 133 HE2 0.04 0.02 0.01 -0.04 6.85 6.88 1dzeA1 ARG 134 H 0.10 0.44 -0.29 -0.55 8.46 8.15 1dzeA1 ARG 134 HA 0.25 -0.02 0.39 -0.75 4.34 4.20 1dzeA1 ARG 134 HB2 -0.50 0.16 0.05 -0.04 1.90 1.57 1dzeA1 ARG 134 HB3 -0.04 0.04 0.07 -0.04 1.80 1.83 1dzeA1 ARG 134 HG2 -0.03 0.15 0.11 -0.04 1.67 1.86 1dzeA1 ARG 134 HG3 -0.04 -0.03 -0.08 -0.04 1.67 1.48 1dzeA1 ARG 134 HD2 -0.43 0.02 -0.10 -0.04 3.22 2.67 1dzeA1 ARG 134 HD3 -0.55 -0.08 0.03 -0.04 3.22 2.59 1dzeA1 PHE 135 H 0.15 0.52 -0.63 -0.55 8.34 7.82 1dzeA1 PHE 135 HA 0.24 0.07 0.79 -0.75 4.62 4.97 1dzeA1 PHE 135 HB2 0.01 0.23 0.14 -0.04 3.15 3.48 1dzeA1 PHE 135 HB3 0.06 -0.08 0.07 -0.04 3.06 3.07 1dzeA1 PHE 135 HD2 -0.23 0.04 0.10 -0.04 7.28 7.15 1dzeA1 PHE 135 HE2 -0.71 -0.01 -0.02 -0.04 7.38 6.60 1dzeA1 PHE 135 HZ -0.09 -0.01 -0.15 -0.04 7.32 7.03 1dzeA1 VAL 136 H 0.12 0.66 0.17 -0.55 8.24 8.63 1dzeA1 VAL 136 HA 0.01 0.07 0.60 -0.75 4.13 4.05 1dzeA1 VAL 136 HB -0.52 0.05 0.20 -0.04 2.12 1.81 1dzeA1 VAL 136 HG13 -0.49 -0.01 -0.11 -0.04 0.97 0.32 1dzeA1 VAL 136 HG23 -0.06 0.00 0.08 -0.04 0.95 0.94 1dzeA1 TRP 137 H -0.12 0.37 -0.03 -0.55 7.97 7.65 1dzeA1 TRP 137 HA -0.05 0.00 0.42 -0.75 4.62 4.24 1dzeA1 TRP 137 HB2 -0.05 0.10 0.02 -0.04 3.23 3.27 1dzeA1 TRP 137 HB3 -0.09 0.28 0.03 -0.04 3.23 3.41 1dzeA1 TRP 137 HD1 0.02 0.07 -0.20 -0.04 7.22 7.06 1dzeA1 TRP 137 HE1 -0.03 -0.03 -0.08 -0.04 10.20 10.03 1dzeA1 TRP 137 HE3 -0.06 -0.03 0.05 -0.04 7.59 7.50 1dzeA1 TRP 137 HZ2 -0.07 -0.00 -0.03 -0.04 7.44 7.30 1dzeA1 TRP 137 HZ3 -0.06 -0.00 -0.01 -0.04 7.13 7.02 1dzeA1 TRP 137 HH2 -0.06 0.00 -0.02 -0.04 7.19 7.07 1dzeA1 TRP 138 H 0.23 0.28 -0.39 -0.55 7.97 7.55 1dzeA1 TRP 138 HA -0.37 0.05 0.51 -0.75 4.62 4.05 1dzeA1 TRP 138 HB2 -0.71 0.14 0.15 -0.04 3.23 2.77 1dzeA1 TRP 138 HB3 -0.02 0.10 0.16 -0.04 3.23 3.42 1dzeA1 TRP 138 HD1 -0.92 -0.01 0.01 -0.04 7.22 6.26 1dzeA1 TRP 138 HE1 0.18 0.09 0.23 -0.04 10.20 10.66 1dzeA1 TRP 138 HE3 0.12 0.12 -0.10 -0.04 7.59 7.70 1dzeA1 TRP 138 HZ2 0.13 0.08 -0.03 -0.04 7.44 7.58 1dzeA1 TRP 138 HZ3 0.09 -0.02 -0.02 -0.04 7.13 7.14 1dzeA1 TRP 138 HH2 0.09 -0.02 -0.02 -0.04 7.19 7.20 1dzeA1 ALA 139 H 0.24 0.39 -0.35 -0.55 8.40 8.13 1dzeA1 ALA 139 HA -0.30 0.02 0.46 -0.75 4.34 3.76 1dzeA1 ALA 139 HB3 0.10 0.07 0.16 -0.04 1.41 1.70 1dzeA1 ILE 140 H -0.07 0.49 -0.04 -0.55 8.25 8.08 1dzeA1 ILE 140 HA -0.09 0.03 0.58 -0.75 4.18 3.95 1dzeA1 ILE 140 HB 0.06 0.05 0.11 -0.04 1.89 2.07 1dzeA1 ILE 140 HG12 -0.12 -0.03 0.02 -0.04 1.49 1.31 1dzeA1 ILE 140 HG13 -0.19 0.18 0.02 -0.04 1.21 1.17 1dzeA1 ILE 140 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.84 1dzeA1 ILE 140 HD13 -0.36 -0.02 -0.05 -0.04 0.88 0.41 1dzeA1 SER 141 H -0.11 0.58 -0.27 -0.55 8.46 8.12 1dzeA1 SER 141 HA -0.07 0.04 0.47 -0.75 4.49 4.18 1dzeA1 SER 141 HB2 -0.08 0.02 0.01 -0.04 3.95 3.85 1dzeA1 SER 141 HB3 -0.32 0.08 0.17 -0.04 3.93 3.83 1dzeA1 THR 142 H -0.47 0.49 -0.19 -0.55 8.28 7.56 1dzeA1 THR 142 HA -0.26 0.07 0.62 -0.75 4.39 4.06 1dzeA1 THR 142 HB -0.66 0.07 0.06 -0.04 4.32 3.75 1dzeA1 THR 142 HG23 -0.27 -0.02 -0.01 -0.04 1.22 0.88 1dzeA1 ALA 143 H -0.19 0.44 -0.20 -0.55 8.40 7.90 1dzeA1 ALA 143 HA -0.07 0.04 0.54 -0.75 4.34 4.09 1dzeA1 ALA 143 HB3 -0.08 0.06 0.14 -0.04 1.41 1.49 1dzeA1 ALA 144 H -0.07 0.43 -0.28 -0.55 8.40 7.94 1dzeA1 ALA 144 HA 0.03 0.00 0.41 -0.75 4.34 4.03 1dzeA1 ALA 144 HB3 -0.01 0.08 0.04 -0.04 1.41 1.47 1dzeA1 MET 145 H -0.03 0.23 -0.41 -0.55 8.47 7.71 1dzeA1 MET 145 HA 0.11 0.08 0.67 -0.75 4.52 4.63 1dzeA1 MET 145 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 1dzeA1 MET 145 HB3 -0.02 0.10 0.13 -0.04 2.03 2.21 1dzeA1 MET 145 HG2 0.12 -0.09 -0.19 -0.04 2.63 2.42 1dzeA1 MET 145 HG3 0.31 -0.02 0.00 -0.04 2.56 2.81 1dzeA1 MET 145 HE3 0.03 0.01 -0.05 -0.04 2.10 2.04 1dzeA1 LEU 146 H -0.00 0.53 -0.17 -0.55 8.37 8.19 1dzeA1 LEU 146 HA 0.02 0.03 0.48 -0.75 4.35 4.13 1dzeA1 LEU 146 HB2 0.01 0.20 0.22 -0.04 1.64 2.02 1dzeA1 LEU 146 HB3 0.02 -0.07 0.03 -0.04 1.64 1.59 1dzeA1 LEU 146 HG -0.04 0.30 0.14 -0.04 1.64 2.00 1dzeA1 LEU 146 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.85 1dzeA1 LEU 146 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 1dzeA1 TYR 147 H 0.13 0.44 -0.19 -0.55 8.29 8.12 1dzeA1 TYR 147 HA -0.02 0.03 0.44 -0.75 4.56 4.26 1dzeA1 TYR 147 HB2 -0.05 0.04 0.08 -0.04 3.06 3.08 1dzeA1 TYR 147 HB3 -0.02 0.13 0.05 -0.04 2.98 3.09 1dzeA1 TYR 147 HD2 -0.06 0.05 -0.16 -0.04 7.15 6.94 1dzeA1 TYR 147 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 1dzeA1 ILE 148 H 0.10 0.29 -0.53 -0.55 8.25 7.55 1dzeA1 ILE 148 HA -0.11 0.03 0.59 -0.75 4.18 3.93 1dzeA1 ILE 148 HB 0.04 0.14 0.17 -0.04 1.89 2.20 1dzeA1 ILE 148 HG12 0.13 -0.10 0.02 -0.04 1.49 1.51 1dzeA1 ILE 148 HG13 0.19 0.27 0.06 -0.04 1.21 1.69 1dzeA1 ILE 148 HG23 -0.22 -0.02 -0.17 -0.04 0.93 0.48 1dzeA1 ILE 148 HD13 0.17 -0.03 -0.14 -0.04 0.88 0.83 1dzeA1 LEU 149 H -0.06 0.67 -0.01 -0.55 8.37 8.43 1dzeA1 LEU 149 HA -0.24 0.05 0.49 -0.75 4.35 3.89 1dzeA1 LEU 149 HB2 -0.04 0.06 0.09 -0.04 1.64 1.72 1dzeA1 LEU 149 HB3 -0.10 -0.04 0.09 -0.04 1.64 1.55 1dzeA1 LEU 149 HG -0.05 0.22 0.08 -0.04 1.64 1.84 1dzeA1 LEU 149 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1dzeA1 LEU 149 HD23 -0.40 -0.03 -0.09 -0.04 0.89 0.33 1dzeA1 TYR 150 H 0.02 0.32 -0.54 -0.55 8.29 7.54 1dzeA1 TYR 150 HA 0.15 0.07 0.50 -0.75 4.56 4.52 1dzeA1 TYR 150 HB2 -0.06 0.20 0.13 -0.04 3.06 3.29 1dzeA1 TYR 150 HB3 -0.25 0.13 0.15 -0.04 2.98 2.97 1dzeA1 TYR 150 HD2 -0.07 0.02 -0.16 -0.04 7.15 6.90 1dzeA1 TYR 150 HE2 -0.17 0.00 -0.04 -0.04 6.85 6.60 1dzeA1 VAL 151 H -0.13 0.48 -0.02 -0.55 8.24 8.02 1dzeA1 VAL 151 HA 0.04 0.03 0.63 -0.75 4.13 4.07 1dzeA1 VAL 151 HB -0.02 -0.04 0.12 -0.04 2.12 2.14 1dzeA1 VAL 151 HG13 -0.38 0.10 0.11 -0.04 0.97 0.77 1dzeA1 VAL 151 HG23 -0.27 0.02 -0.14 -0.04 0.95 0.52 1dzeA1 LEU 152 H -0.23 0.35 -0.47 -0.55 8.37 7.47 1dzeA1 LEU 152 HA -0.81 0.04 0.53 -0.75 4.35 3.35 1dzeA1 LEU 152 HB2 -0.38 0.46 0.20 -0.04 1.64 1.89 1dzeA1 LEU 152 HB3 -0.26 0.06 -0.06 -0.04 1.64 1.33 1dzeA1 LEU 152 HG -0.58 -0.04 0.02 -0.04 1.64 1.00 1dzeA1 LEU 152 HD13 -0.55 -0.00 -0.07 -0.04 0.93 0.27 1dzeA1 LEU 152 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 1dzeA1 PHE 153 H -0.05 0.18 -0.46 -0.55 8.34 7.46 1dzeA1 PHE 153 HA -0.20 0.15 0.82 -0.75 4.62 4.63 1dzeA1 PHE 153 HB2 -0.30 0.17 0.14 -0.04 3.15 3.11 1dzeA1 PHE 153 HB3 -0.57 -0.01 0.21 -0.04 3.06 2.65 1dzeA1 PHE 153 HD2 -1.30 0.02 -0.16 -0.04 7.28 5.79 1dzeA1 PHE 153 HE2 -0.37 -0.02 -0.04 -0.04 7.38 6.91 1dzeA1 PHE 153 HZ -0.19 -0.02 -0.02 -0.04 7.32 7.05 1dzeA1 PHE 154 H 0.01 0.79 0.24 -0.55 8.34 8.83 1dzeA1 PHE 154 HA -0.03 0.15 0.80 -0.75 4.62 4.80 1dzeA1 PHE 154 HB2 -0.48 0.07 0.11 -0.04 3.15 2.81 1dzeA1 PHE 154 HB3 -0.14 -0.03 0.09 -0.04 3.06 2.94 1dzeA1 PHE 154 HD2 -0.40 0.07 0.10 -0.04 7.28 7.00 1dzeA1 PHE 154 HE2 -0.16 -0.00 -0.00 -0.04 7.38 7.18 1dzeA1 PHE 154 HZ -0.21 -0.00 -0.02 -0.04 7.32 7.05 1dzeA1 GLY 155 H 0.04 0.14 -0.07 -0.55 8.43 8.00 1dzeA1 GLY 155 HA2 0.10 0.12 0.67 -0.51 4.01 4.39 1dzeA1 GLY 155 HA3 0.13 0.04 0.37 -0.51 4.01 4.04 1dzeA1 PHE 156 H 0.21 0.46 -0.00 -0.55 8.34 8.45 1dzeA1 PHE 156 HA -0.17 0.07 0.43 -0.75 4.62 4.19 1dzeA1 PHE 156 HB2 0.15 0.21 0.08 -0.04 3.15 3.55 1dzeA1 PHE 156 HB3 -0.33 0.03 -0.07 -0.04 3.06 2.64 1dzeA1 PHE 156 HD2 0.11 -0.03 -0.14 -0.04 7.28 7.18 1dzeA1 PHE 156 HE2 0.03 -0.05 -0.18 -0.04 7.38 7.14 1dzeA1 PHE 156 HZ 0.02 -0.04 -0.09 -0.04 7.32 7.17 1dzeA1 THR 157 H 0.06 0.20 -0.47 -0.55 8.28 7.52 1dzeA1 THR 157 HA 0.03 0.07 0.34 -0.75 4.39 4.08 1dzeA1 THR 157 HB -0.13 0.03 0.06 -0.04 4.32 4.24 1dzeA1 THR 157 HG23 -0.12 -0.02 -0.10 -0.04 1.22 0.95 1dzeA1 SER 158 H -0.02 0.24 -0.30 -0.55 8.46 7.83 1dzeA1 SER 158 HA -0.04 0.01 0.36 -0.75 4.49 4.07 1dzeA1 SER 158 HB2 0.00 0.14 0.06 -0.04 3.95 4.11 1dzeA1 SER 158 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 1dzeA1 LYS 159 H -0.09 0.23 -0.55 -0.55 8.42 7.45 1dzeA1 LYS 159 HA -0.11 -0.01 0.49 -0.75 4.32 3.94 1dzeA1 LYS 159 HB2 -0.12 0.04 0.11 -0.04 1.87 1.86 1dzeA1 LYS 159 HB3 -0.33 0.14 0.03 -0.04 1.79 1.59 1dzeA1 LYS 159 HG2 -0.31 -0.04 -0.29 -0.04 1.46 0.78 1dzeA1 LYS 159 HG3 -0.18 0.10 0.08 -0.04 1.46 1.42 1dzeA1 LYS 159 HD2 -0.07 -0.05 0.02 -0.04 1.69 1.54 1dzeA1 LYS 159 HD3 -0.10 -0.15 -0.04 -0.04 1.68 1.35 1dzeA1 LYS 159 HE2 -0.13 0.43 0.04 -0.04 2.99 3.28 1dzeA1 LYS 159 HE3 -0.08 0.00 0.06 -0.04 2.99 2.93 1dzeA1 ALA 160 H -0.28 0.44 -0.18 -0.55 8.40 7.84 1dzeA1 ALA 160 HA -0.25 0.13 0.57 -0.75 4.34 4.04 1dzeA1 ALA 160 HB3 -0.41 -0.01 0.05 -0.04 1.41 1.00 1dzeA1 GLU 161 H -0.10 0.31 -0.26 -0.55 8.60 8.00 1dzeA1 GLU 161 HA -0.05 0.01 0.51 -0.75 4.29 4.01 1dzeA1 GLU 161 HB2 -0.05 0.10 0.18 -0.04 2.09 2.28 1dzeA1 GLU 161 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.90 1dzeA1 GLU 161 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1dzeA1 GLU 161 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.27 1dzeA1 SER 162 H -0.07 0.29 -0.34 -0.55 8.46 7.79 1dzeA1 SER 162 HA -0.04 0.07 0.59 -0.75 4.49 4.37 1dzeA1 SER 162 HB2 -0.03 -0.08 0.16 -0.04 3.95 3.95 1dzeA1 SER 162 HB3 -0.04 -0.01 0.10 -0.04 3.93 3.93 1dzeA1 MET 163 H -0.05 0.35 -0.84 -0.55 8.47 7.39 1dzeA1 MET 163 HA -0.03 0.13 0.86 -0.75 4.52 4.72 1dzeA1 MET 163 HB2 -0.06 0.15 -0.02 -0.04 2.15 2.18 1dzeA1 MET 163 HB3 -0.04 -0.16 0.14 -0.04 2.03 1.93 1dzeA1 MET 163 HG2 -0.07 0.06 -0.54 -0.04 2.63 2.04 1dzeA1 MET 163 HG3 -0.11 0.12 -0.06 -0.04 2.56 2.47 1dzeA1 MET 163 HE3 -0.02 -0.05 0.07 -0.04 2.10 2.06 1dzeA1 ARG 164 H -0.02 0.14 0.16 -0.55 8.46 8.19 1dzeA1 ARG 164 HA -0.01 0.13 0.51 -0.75 4.34 4.21 1dzeA1 ARG 164 HB2 -0.00 0.08 0.17 -0.04 1.90 2.11 1dzeA1 ARG 164 HB3 -0.00 0.04 0.20 -0.04 1.80 2.00 1dzeA1 ARG 164 HG2 -0.00 -0.38 -0.12 -0.04 1.67 1.12 1dzeA1 ARG 164 HG3 -0.00 0.08 0.08 -0.04 1.67 1.79 1dzeA1 ARG 164 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1dzeA1 ARG 164 HD3 0.01 0.05 0.05 -0.04 3.22 3.28 1dzeA1 PRO 165 HA -0.01 0.12 0.45 -0.51 4.44 4.49 1dzeA1 PRO 165 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1dzeA1 PRO 165 HB3 -0.01 0.10 0.17 -0.04 2.02 2.23 1dzeA1 PRO 165 HG2 -0.01 -0.07 0.11 -0.04 2.03 2.02 1dzeA1 PRO 165 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1dzeA1 PRO 165 HD2 -0.01 0.05 0.29 -0.04 3.68 3.97 1dzeA1 PRO 165 HD3 -0.01 0.24 0.26 -0.04 3.65 4.10 1dzeA1 GLU 166 H -0.01 0.13 -0.22 -0.55 8.60 7.96 1dzeA1 GLU 166 HA -0.02 0.07 0.48 -0.75 4.29 4.08 1dzeA1 GLU 166 HB2 -0.00 0.05 -0.03 -0.04 2.09 2.07 1dzeA1 GLU 166 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.89 1dzeA1 GLU 166 HG2 -0.00 0.03 0.04 -0.04 2.34 2.36 1dzeA1 GLU 166 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 1dzeA1 VAL 167 H -0.02 0.26 -0.21 -0.55 8.24 7.72 1dzeA1 VAL 167 HA -0.04 0.01 0.56 -0.75 4.13 3.91 1dzeA1 VAL 167 HB -0.03 0.15 0.12 -0.04 2.12 2.32 1dzeA1 VAL 167 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.83 1dzeA1 VAL 167 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.97 1dzeA1 ALA 168 H -0.02 0.55 -0.03 -0.55 8.40 8.35 1dzeA1 ALA 168 HA -0.00 0.11 0.33 -0.75 4.34 4.02 1dzeA1 ALA 168 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1dzeA1 SER 169 H -0.01 0.61 -0.19 -0.55 8.46 8.33 1dzeA1 SER 169 HA -0.01 0.03 0.48 -0.75 4.49 4.24 1dzeA1 SER 169 HB2 -0.03 -0.06 0.03 -0.04 3.95 3.86 1dzeA1 SER 169 HB3 -0.02 0.02 0.11 -0.04 3.93 4.00 1dzeA1 THR 170 H -0.03 0.46 -0.08 -0.55 8.28 8.08 1dzeA1 THR 170 HA -0.08 -0.02 0.39 -0.75 4.39 3.92 1dzeA1 THR 170 HB -0.07 0.11 0.13 -0.04 4.32 4.44 1dzeA1 THR 170 HG23 -0.17 -0.01 -0.04 -0.04 1.22 0.96 1dzeA1 PHE 171 H 0.09 0.57 -0.45 -0.55 8.34 8.00 1dzeA1 PHE 171 HA -0.09 -0.02 0.39 -0.75 4.62 4.15 1dzeA1 PHE 171 HB2 -0.07 0.04 0.00 -0.04 3.15 3.09 1dzeA1 PHE 171 HB3 -0.08 0.23 0.07 -0.04 3.06 3.25 1dzeA1 PHE 171 HD2 -0.04 0.03 -0.10 -0.04 7.28 7.13 1dzeA1 PHE 171 HE2 0.07 -0.05 -0.10 -0.04 7.38 7.26 1dzeA1 PHE 171 HZ 0.13 0.14 -0.03 -0.04 7.32 7.52 1dzeA1 LYS 172 H 0.02 0.41 -0.10 -0.55 8.42 8.20 1dzeA1 LYS 172 HA -0.24 -0.02 0.42 -0.75 4.32 3.72 1dzeA1 LYS 172 HB2 -0.06 0.10 0.20 -0.04 1.87 2.06 1dzeA1 LYS 172 HB3 -0.09 -0.09 0.05 -0.04 1.79 1.62 1dzeA1 LYS 172 HG2 0.04 0.51 0.23 -0.04 1.46 2.20 1dzeA1 LYS 172 HG3 -0.02 -0.10 0.02 -0.04 1.46 1.32 1dzeA1 LYS 172 HD2 -0.09 -0.06 0.05 -0.04 1.69 1.55 1dzeA1 LYS 172 HD3 0.08 0.05 0.00 -0.04 1.68 1.77 1dzeA1 LYS 172 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.84 1dzeA1 LYS 172 HE3 -0.09 -0.03 -0.01 -0.04 2.99 2.82 1dzeA1 VAL 173 H -0.12 0.53 -0.15 -0.55 8.24 7.95 1dzeA1 VAL 173 HA -0.10 -0.02 0.39 -0.75 4.13 3.65 1dzeA1 VAL 173 HB -0.14 0.12 0.17 -0.04 2.12 2.23 1dzeA1 VAL 173 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 1dzeA1 VAL 173 HG23 -0.07 0.05 0.01 -0.04 0.95 0.90 1dzeA1 LEU 174 H -0.23 0.57 0.00 -0.55 8.37 8.17 1dzeA1 LEU 174 HA -0.16 -0.06 0.39 -0.75 4.35 3.76 1dzeA1 LEU 174 HB2 -0.31 0.13 0.12 -0.04 1.64 1.53 1dzeA1 LEU 174 HB3 -0.26 -0.07 0.02 -0.04 1.64 1.29 1dzeA1 LEU 174 HG -0.31 0.17 0.11 -0.04 1.64 1.57 1dzeA1 LEU 174 HD13 -0.41 -0.02 -0.08 -0.04 0.93 0.38 1dzeA1 LEU 174 HD23 -0.87 -0.03 0.03 -0.04 0.89 -0.02 1dzeA1 ARG 175 H -0.52 0.80 -0.22 -0.55 8.46 7.98 1dzeA1 ARG 175 HA -0.37 -0.02 0.44 -0.75 4.34 3.64 1dzeA1 ARG 175 HB2 -1.23 0.06 0.07 -0.04 1.90 0.77 1dzeA1 ARG 175 HB3 -0.47 0.12 0.18 -0.04 1.80 1.60 1dzeA1 ARG 175 HG2 -0.23 -0.10 -0.26 -0.04 1.67 1.04 1dzeA1 ARG 175 HG3 -0.32 0.12 0.04 -0.04 1.67 1.47 1dzeA1 ARG 175 HD2 -1.04 -0.04 0.09 -0.04 3.22 2.20 1dzeA1 ARG 175 HD3 -0.33 -0.01 0.03 -0.04 3.22 2.87 1dzeA1 ASN 176 H -0.18 0.62 0.00 -0.55 8.53 8.43 1dzeA1 ASN 176 HA 0.01 -0.01 0.53 -0.75 4.76 4.53 1dzeA1 ASN 176 HB2 -0.05 0.14 0.20 -0.04 2.88 3.12 1dzeA1 ASN 176 HB3 -0.01 -0.09 0.05 -0.04 2.79 2.71 1dzeA1 ASN 176 HD21 -0.07 -0.07 -0.02 -0.04 7.03 6.83 1dzeA1 ASN 176 HD22 -0.06 -0.04 0.01 -0.04 7.74 7.62 1dzeA1 VAL 177 H -0.04 0.62 -0.06 -0.55 8.24 8.20 1dzeA1 VAL 177 HA 0.06 -0.04 0.35 -0.75 4.13 3.74 1dzeA1 VAL 177 HB 0.09 0.11 0.12 -0.04 2.12 2.40 1dzeA1 VAL 177 HG13 0.17 -0.02 -0.09 -0.04 0.97 0.98 1dzeA1 VAL 177 HG23 -0.01 0.09 -0.03 -0.04 0.95 0.96 1dzeA1 THR 178 H 0.02 0.65 -0.16 -0.55 8.28 8.24 1dzeA1 THR 178 HA 0.24 0.01 0.63 -0.75 4.39 4.52 1dzeA1 THR 178 HB -0.80 -0.08 0.05 -0.04 4.32 3.44 1dzeA1 THR 178 HG23 0.17 0.11 0.05 -0.04 1.22 1.51 1dzeA1 VAL 179 H -0.08 0.63 -0.01 -0.55 8.24 8.22 1dzeA1 VAL 179 HA -0.11 -0.03 0.39 -0.75 4.13 3.64 1dzeA1 VAL 179 HB 0.01 0.07 0.20 -0.04 2.12 2.36 1dzeA1 VAL 179 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.75 1dzeA1 VAL 179 HG23 0.01 0.04 0.08 -0.04 0.95 1.03 1dzeA1 VAL 180 H 0.04 0.68 -0.12 -0.55 8.24 8.29 1dzeA1 VAL 180 HA 0.05 0.04 0.45 -0.75 4.13 3.92 1dzeA1 VAL 180 HB 0.05 0.06 0.06 -0.04 2.12 2.25 1dzeA1 VAL 180 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1dzeA1 VAL 180 HG23 0.02 0.01 0.01 -0.04 0.95 0.96 1dzeA1 LEU 181 H 0.15 0.53 -0.06 -0.55 8.37 8.45 1dzeA1 LEU 181 HA 0.13 -0.01 0.47 -0.75 4.35 4.19 1dzeA1 LEU 181 HB2 0.32 0.17 0.26 -0.04 1.64 2.35 1dzeA1 LEU 181 HB3 0.27 -0.08 -0.02 -0.04 1.64 1.76 1dzeA1 LEU 181 HG 0.13 0.07 0.10 -0.04 1.64 1.89 1dzeA1 LEU 181 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.96 1dzeA1 LEU 181 HD23 0.07 -0.03 0.03 -0.04 0.89 0.92 1dzeA1 TRP 182 H 0.55 0.70 0.01 -0.55 7.97 8.67 1dzeA1 TRP 182 HA 0.03 -0.05 0.42 -0.75 4.62 4.27 1dzeA1 TRP 182 HB2 -0.03 0.24 0.13 -0.04 3.23 3.53 1dzeA1 TRP 182 HB3 -0.08 -0.08 -0.03 -0.04 3.23 3.00 1dzeA1 TRP 182 HD1 -0.04 -0.02 0.17 -0.04 7.22 7.30 1dzeA1 TRP 182 HE1 -0.19 0.01 0.01 -0.04 10.20 9.98 1dzeA1 TRP 182 HE3 -0.14 -0.01 -0.02 -0.04 7.59 7.39 1dzeA1 TRP 182 HZ2 -0.16 0.01 -0.03 -0.04 7.44 7.22 1dzeA1 TRP 182 HZ3 -0.10 -0.01 -0.02 -0.04 7.13 6.95 1dzeA1 TRP 182 HH2 -0.09 0.05 -0.04 -0.04 7.19 7.07 1dzeA1 SER 183 H 0.22 0.46 -0.32 -0.55 8.46 8.27 1dzeA1 SER 183 HA 0.15 0.03 0.53 -0.75 4.49 4.45 1dzeA1 SER 183 HB2 0.09 -0.08 0.15 -0.04 3.95 4.07 1dzeA1 SER 183 HB3 0.09 -0.05 0.10 -0.04 3.93 4.02 1dzeA1 ALA 184 H 0.20 0.49 -0.61 -0.55 8.40 7.94 1dzeA1 ALA 184 HA 0.06 0.09 0.65 -0.75 4.34 4.39 1dzeA1 ALA 184 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 1dzeA1 TYR 185 H 0.36 0.39 0.02 -0.55 8.29 8.51 1dzeA1 TYR 185 HA 0.21 -0.03 0.45 -0.75 4.56 4.44 1dzeA1 TYR 185 HB2 -0.14 0.23 0.18 -0.04 3.06 3.29 1dzeA1 TYR 185 HB3 -0.09 -0.05 0.01 -0.04 2.98 2.82 1dzeA1 TYR 185 HD2 -0.46 0.08 0.10 -0.04 7.15 6.83 1dzeA1 TYR 185 HE2 -0.29 -0.00 -0.10 -0.04 6.85 6.42 1dzeA1 PRO 186 HA 0.62 0.05 0.49 -0.51 4.44 5.09 1dzeA1 PRO 186 HB2 0.22 0.03 -0.00 -0.04 2.28 2.49 1dzeA1 PRO 186 HB3 -0.08 0.03 0.07 -0.04 2.02 2.00 1dzeA1 PRO 186 HG2 0.20 0.18 -0.13 -0.04 2.03 2.23 1dzeA1 PRO 186 HG3 0.06 0.04 0.01 -0.04 2.03 2.09 1dzeA1 PRO 186 HD2 0.21 0.04 -0.26 -0.04 3.68 3.63 1dzeA1 PRO 186 HD3 0.12 0.16 0.11 -0.04 3.65 4.00 1dzeA1 VAL 187 H 0.26 0.25 -0.73 -0.55 8.24 7.46 1dzeA1 VAL 187 HA 0.28 0.12 0.74 -0.75 4.13 4.52 1dzeA1 VAL 187 HB 0.10 0.14 0.13 -0.04 2.12 2.45 1dzeA1 VAL 187 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.90 1dzeA1 VAL 187 HG23 0.18 0.02 -0.00 -0.04 0.95 1.10 1dzeA1 VAL 188 H 0.08 0.65 0.15 -0.55 8.24 8.57 1dzeA1 VAL 188 HA -0.08 0.04 0.50 -0.75 4.13 3.84 1dzeA1 VAL 188 HB -0.43 0.05 0.15 -0.04 2.12 1.85 1dzeA1 VAL 188 HG13 -0.78 -0.03 -0.09 -0.04 0.97 0.02 1dzeA1 VAL 188 HG23 -0.28 0.06 -0.01 -0.04 0.95 0.68 1dzeA1 TRP 189 H 0.49 0.71 -0.03 -0.55 7.97 8.59 1dzeA1 TRP 189 HA 0.34 -0.05 0.33 -0.75 4.62 4.50 1dzeA1 TRP 189 HB2 0.56 0.09 0.09 -0.04 3.23 3.93 1dzeA1 TRP 189 HB3 0.48 -0.00 0.06 -0.04 3.23 3.73 1dzeA1 TRP 189 HD1 0.55 -0.04 -0.04 -0.04 7.22 7.65 1dzeA1 TRP 189 HE1 0.34 0.01 -0.04 -0.04 10.20 10.48 1dzeA1 TRP 189 HE3 -0.17 0.02 -0.39 -0.04 7.59 7.02 1dzeA1 TRP 189 HZ2 -0.03 0.01 -0.29 -0.04 7.44 7.10 1dzeA1 TRP 189 HZ3 -0.61 -0.05 -0.11 -0.04 7.13 6.31 1dzeA1 TRP 189 HH2 -0.42 0.08 -0.14 -0.04 7.19 6.67 1dzeA1 LEU 190 H 0.52 0.27 -0.38 -0.55 8.37 8.23 1dzeA1 LEU 190 HA 0.17 -0.03 0.32 -0.75 4.35 4.06 1dzeA1 LEU 190 HB2 -0.23 0.17 0.16 -0.04 1.64 1.71 1dzeA1 LEU 190 HB3 0.04 0.07 0.07 -0.04 1.64 1.78 1dzeA1 LEU 190 HG -0.08 0.00 -0.07 -0.04 1.64 1.45 1dzeA1 LEU 190 HD13 -0.47 -0.02 0.06 -0.04 0.93 0.46 1dzeA1 LEU 190 HD23 -0.35 -0.00 0.01 -0.04 0.89 0.51 1dzeA1 ILE 191 H 0.06 0.33 -0.36 -0.55 8.25 7.73 1dzeA1 ILE 191 HA 0.01 0.33 0.78 -0.75 4.18 4.55 1dzeA1 ILE 191 HB 0.00 -0.10 0.10 -0.04 1.89 1.85 1dzeA1 ILE 191 HG12 -0.00 0.17 0.13 -0.04 1.49 1.75 1dzeA1 ILE 191 HG13 -0.02 -0.10 -0.26 -0.04 1.21 0.78 1dzeA1 ILE 191 HG23 0.02 0.04 0.01 -0.04 0.93 0.96 1dzeA1 ILE 191 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 1dzeA1 GLY 192 H -0.03 0.36 -0.30 -0.55 8.43 7.91 1dzeA1 GLY 192 HA2 -0.02 0.02 0.51 -0.51 4.01 4.01 1dzeA1 GLY 192 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.77 1dzeA1 SER 193 H 0.01 0.02 0.10 -0.55 8.46 8.05 1dzeA1 SER 193 HA 0.04 0.14 0.34 -0.75 4.49 4.26 1dzeA1 SER 193 HB2 0.06 0.06 0.13 -0.04 3.95 4.16 1dzeA1 SER 193 HB3 0.04 -0.13 0.15 -0.04 3.93 3.95 1dzeA1 GLU 194 H -0.25 -0.03 -0.32 -0.55 8.60 7.46 1dzeA1 GLU 194 HA -0.17 0.13 0.46 -0.75 4.29 3.96 1dzeA1 GLU 194 HB2 -1.23 -0.01 -0.01 -0.04 2.09 0.79 1dzeA1 GLU 194 HB3 -0.81 0.03 -0.01 -0.04 1.99 1.17 1dzeA1 GLU 194 HG2 0.06 0.07 0.02 -0.04 2.34 2.45 1dzeA1 GLU 194 HG3 -0.01 -0.09 -0.02 -0.04 2.34 2.18 1dzeA1 GLY 195 H -0.47 0.30 -0.50 -0.55 8.43 7.20 1dzeA1 GLY 195 HA2 -0.66 0.16 0.76 -0.51 4.01 3.75 1dzeA1 GLY 195 HA3 -0.54 -0.05 0.25 -0.51 4.01 3.17 1dzeA1 ALA 196 H 0.30 0.17 0.16 -0.55 8.40 8.49 1dzeA1 ALA 196 HA 0.39 -0.04 0.45 -0.75 4.34 4.38 1dzeA1 ALA 196 HB3 0.06 -0.01 0.15 -0.04 1.41 1.57 1dzeA1 GLY 197 H 0.18 0.30 0.26 -0.55 8.43 8.62 1dzeA1 GLY 197 HA2 0.04 0.11 0.08 -0.51 4.01 3.73 1dzeA1 GLY 197 HA3 0.05 -0.08 0.29 -0.51 4.01 3.76 1dzeA1 ILE 198 H 0.01 0.48 0.43 -0.55 8.25 8.63 1dzeA1 ILE 198 HA 0.01 0.09 0.86 -0.75 4.18 4.39 1dzeA1 ILE 198 HB 0.01 0.01 0.17 -0.04 1.89 2.03 1dzeA1 ILE 198 HG12 0.01 -0.10 -0.03 -0.04 1.49 1.33 1dzeA1 ILE 198 HG13 0.02 0.43 -0.32 -0.04 1.21 1.31 1dzeA1 ILE 198 HG23 0.00 -0.05 0.04 -0.04 0.93 0.89 1dzeA1 ILE 198 HD13 0.00 -0.06 0.02 -0.04 0.88 0.81 1dzeA1 VAL 199 H 0.01 0.43 0.36 -0.55 8.24 8.49 1dzeA1 VAL 199 HA 0.01 0.17 0.86 -0.75 4.13 4.41 1dzeA1 VAL 199 HB -0.01 0.05 -0.05 -0.04 2.12 2.06 1dzeA1 VAL 199 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.89 1dzeA1 VAL 199 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 1dzeA1 PRO 200 HA 0.03 0.21 0.65 -0.51 4.44 4.83 1dzeA1 PRO 200 HB2 0.05 -0.12 0.10 -0.04 2.28 2.28 1dzeA1 PRO 200 HB3 0.03 0.16 0.12 -0.04 2.02 2.29 1dzeA1 PRO 200 HG2 0.05 -0.24 0.08 -0.04 2.03 1.87 1dzeA1 PRO 200 HG3 0.04 0.13 0.08 -0.04 2.03 2.25 1dzeA1 PRO 200 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 1dzeA1 PRO 200 HD3 0.02 0.26 0.14 -0.04 3.65 4.03 1dzeA1 LEU 201 H 0.06 0.25 0.22 -0.55 8.37 8.36 1dzeA1 LEU 201 HA 0.11 0.05 0.44 -0.75 4.35 4.19 1dzeA1 LEU 201 HB2 0.08 0.14 0.22 -0.04 1.64 2.04 1dzeA1 LEU 201 HB3 0.10 -0.04 0.20 -0.04 1.64 1.86 1dzeA1 LEU 201 HG 0.24 -0.10 -0.17 -0.04 1.64 1.57 1dzeA1 LEU 201 HD13 0.25 0.01 0.09 -0.04 0.93 1.24 1dzeA1 LEU 201 HD23 0.11 0.04 0.06 -0.04 0.89 1.05 1dzeA1 ASN 202 H 0.11 0.13 -0.10 -0.55 8.53 8.13 1dzeA1 ASN 202 HA 0.24 0.01 0.34 -0.75 4.76 4.59 1dzeA1 ASN 202 HB2 0.13 -0.01 0.07 -0.04 2.88 3.03 1dzeA1 ASN 202 HB3 0.14 0.02 0.01 -0.04 2.79 2.92 1dzeA1 ASN 202 HD21 0.32 0.05 -0.07 -0.04 7.03 7.29 1dzeA1 ASN 202 HD22 0.20 0.01 -0.11 -0.04 7.74 7.80 1dzeA1 ILE 203 H 0.09 0.18 -0.34 -0.55 8.25 7.63 1dzeA1 ILE 203 HA -0.00 0.09 0.56 -0.75 4.18 4.07 1dzeA1 ILE 203 HB 0.01 0.11 0.13 -0.04 1.89 2.10 1dzeA1 ILE 203 HG12 0.06 -0.11 0.03 -0.04 1.49 1.43 1dzeA1 ILE 203 HG13 0.02 0.08 0.06 -0.04 1.21 1.32 1dzeA1 ILE 203 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.76 1dzeA1 ILE 203 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1dzeA1 GLU 204 H 0.03 0.59 0.03 -0.55 8.60 8.71 1dzeA1 GLU 204 HA -0.11 0.05 0.34 -0.75 4.29 3.82 1dzeA1 GLU 204 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1dzeA1 GLU 204 HB3 0.11 0.04 0.19 -0.04 1.99 2.30 1dzeA1 GLU 204 HG2 0.25 -0.03 -0.20 -0.04 2.34 2.32 1dzeA1 GLU 204 HG3 0.01 0.10 0.00 -0.04 2.34 2.41 1dzeA1 THR 205 H 0.14 0.73 -0.20 -0.55 8.28 8.40 1dzeA1 THR 205 HA 0.23 0.00 0.35 -0.75 4.39 4.22 1dzeA1 THR 205 HB 0.27 0.07 0.06 -0.04 4.32 4.67 1dzeA1 THR 205 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.18 1dzeA1 LEU 206 H -0.05 0.33 -0.27 -0.55 8.37 7.84 1dzeA1 LEU 206 HA -0.59 -0.01 0.47 -0.75 4.35 3.47 1dzeA1 LEU 206 HB2 -0.63 0.13 0.27 -0.04 1.64 1.37 1dzeA1 LEU 206 HB3 -0.37 0.05 0.19 -0.04 1.64 1.47 1dzeA1 LEU 206 HG -2.44 -0.02 0.06 -0.04 1.64 -0.80 1dzeA1 LEU 206 HD13 -0.42 -0.00 -0.01 -0.04 0.93 0.45 1dzeA1 LEU 206 HD23 -0.75 -0.01 -0.01 -0.04 0.89 0.07 1dzeA1 LEU 207 H -0.17 0.77 0.01 -0.55 8.37 8.43 1dzeA1 LEU 207 HA -0.19 0.00 0.44 -0.75 4.35 3.85 1dzeA1 LEU 207 HB2 -0.30 0.11 0.15 -0.04 1.64 1.56 1dzeA1 LEU 207 HB3 -0.27 -0.03 0.01 -0.04 1.64 1.31 1dzeA1 LEU 207 HG -0.16 0.16 -0.02 -0.04 1.64 1.59 1dzeA1 LEU 207 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.67 1dzeA1 LEU 207 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.67 1dzeA1 PHE 208 H -0.03 0.70 -0.01 -0.55 8.34 8.44 1dzeA1 PHE 208 HA -0.08 0.01 0.47 -0.75 4.62 4.26 1dzeA1 PHE 208 HB2 0.10 0.10 0.11 -0.04 3.15 3.43 1dzeA1 PHE 208 HB3 0.24 -0.04 -0.00 -0.04 3.06 3.22 1dzeA1 PHE 208 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 1dzeA1 PHE 208 HE2 0.18 -0.03 -0.02 -0.04 7.38 7.48 1dzeA1 PHE 208 HZ 0.53 0.03 -0.01 -0.04 7.32 7.83 1dzeA1 MET 209 H 0.09 0.42 -0.47 -0.55 8.47 7.96 1dzeA1 MET 209 HA 0.26 -0.02 0.39 -0.75 4.52 4.39 1dzeA1 MET 209 HB2 0.10 0.19 0.17 -0.04 2.15 2.57 1dzeA1 MET 209 HB3 -0.10 0.14 0.19 -0.04 2.03 2.22 1dzeA1 MET 209 HG2 -0.16 -0.10 0.11 -0.04 2.63 2.44 1dzeA1 MET 209 HG3 0.01 0.15 0.03 -0.04 2.56 2.71 1dzeA1 MET 209 HE3 0.10 -0.04 0.04 -0.04 2.10 2.15 1dzeA1 VAL 210 H -0.07 0.48 -0.09 -0.55 8.24 8.01 1dzeA1 VAL 210 HA -0.05 0.02 0.54 -0.75 4.13 3.89 1dzeA1 VAL 210 HB -0.11 0.10 0.14 -0.04 2.12 2.22 1dzeA1 VAL 210 HG13 -0.06 -0.02 -0.03 -0.04 0.97 0.82 1dzeA1 VAL 210 HG23 -0.19 0.09 0.05 -0.04 0.95 0.85 1dzeA1 LEU 211 H -0.04 0.52 -0.06 -0.55 8.37 8.25 1dzeA1 LEU 211 HA 0.01 0.04 0.49 -0.75 4.35 4.13 1dzeA1 LEU 211 HB2 -0.21 0.06 0.16 -0.04 1.64 1.61 1dzeA1 LEU 211 HB3 -0.25 -0.02 -0.05 -0.04 1.64 1.28 1dzeA1 LEU 211 HG -0.50 0.05 0.01 -0.04 1.64 1.16 1dzeA1 LEU 211 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.81 1dzeA1 LEU 211 HD23 -0.36 0.05 -0.08 -0.04 0.89 0.46 1dzeA1 ASP 212 H 0.20 0.68 -0.11 -0.55 8.40 8.63 1dzeA1 ASP 212 HA 0.27 0.01 0.42 -0.75 4.63 4.58 1dzeA1 ASP 212 HB2 0.35 0.10 0.17 -0.04 2.71 3.30 1dzeA1 ASP 212 HB3 0.39 -0.05 -0.02 -0.04 2.70 2.97 1dzeA1 VAL 213 H 0.10 0.56 -0.11 -0.55 8.24 8.24 1dzeA1 VAL 213 HA 0.09 -0.01 0.46 -0.75 4.13 3.91 1dzeA1 VAL 213 HB 0.02 0.10 0.17 -0.04 2.12 2.36 1dzeA1 VAL 213 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.83 1dzeA1 VAL 213 HG23 -0.03 0.05 0.10 -0.04 0.95 1.03 1dzeA1 SER 214 H 0.07 0.58 -0.16 -0.55 8.46 8.40 1dzeA1 SER 214 HA 0.09 -0.06 0.42 -0.75 4.49 4.19 1dzeA1 SER 214 HB2 0.08 0.06 0.19 -0.04 3.95 4.25 1dzeA1 SER 214 HB3 0.08 -0.05 0.03 -0.04 3.93 3.95 1dzeA1 ALA 215 H 0.13 0.78 -0.02 -0.55 8.40 8.75 1dzeA1 ALA 215 HA 0.17 0.00 0.42 -0.75 4.34 4.18 1dzeA1 ALA 215 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 1dzeA1 LYS 216 H 0.14 0.64 -0.12 -0.55 8.42 8.52 1dzeA1 LYS 216 HA 0.12 0.12 0.72 -0.75 4.32 4.51 1dzeA1 LYS 216 HB2 0.17 0.12 0.15 -0.04 1.87 2.27 1dzeA1 LYS 216 HB3 0.18 -0.05 -0.08 -0.04 1.79 1.80 1dzeA1 LYS 216 HG2 0.12 -0.02 -0.10 -0.04 1.46 1.42 1dzeA1 LYS 216 HG3 0.09 -0.05 -0.11 -0.04 1.46 1.35 1dzeA1 LYS 216 HD2 0.22 0.04 -0.04 -0.04 1.69 1.88 1dzeA1 LYS 216 HD3 0.20 -0.03 -0.06 -0.04 1.68 1.74 1dzeA1 LYS 216 HE2 0.34 -0.04 -0.04 -0.04 2.99 3.21 1dzeA1 LYS 216 HE3 0.22 -0.01 -0.10 -0.04 2.99 3.06 1dzeA1 VAL 217 H 0.17 0.41 0.17 -0.55 8.24 8.44 1dzeA1 VAL 217 HA 0.39 0.13 0.64 -0.75 4.13 4.53 1dzeA1 VAL 217 HB 0.09 0.05 0.10 -0.04 2.12 2.32 1dzeA1 VAL 217 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1dzeA1 VAL 217 HG23 0.10 -0.01 0.01 -0.04 0.95 1.01 1dzeA1 GLY 218 H 0.15 0.45 0.18 -0.55 8.43 8.67 1dzeA1 GLY 218 HA2 0.11 -0.02 0.45 -0.51 4.01 4.04 1dzeA1 GLY 218 HA3 0.12 0.07 0.38 -0.51 4.01 4.07 1dzeA1 PHE 219 H 0.31 0.54 -0.14 -0.55 8.34 8.49 1dzeA1 PHE 219 HA 0.04 -0.04 0.42 -0.75 4.62 4.28 1dzeA1 PHE 219 HB2 0.10 -0.02 0.15 -0.04 3.15 3.33 1dzeA1 PHE 219 HB3 0.10 0.25 0.06 -0.04 3.06 3.43 1dzeA1 PHE 219 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 1dzeA1 PHE 219 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.35 1dzeA1 PHE 219 HZ 0.06 -0.02 -0.00 -0.04 7.32 7.32 1dzeA1 GLY 220 H 0.34 0.31 -0.44 -0.55 8.43 8.08 1dzeA1 GLY 220 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.83 1dzeA1 GLY 220 HA3 0.02 0.15 0.30 -0.51 4.01 3.97 1dzeA1 LEU 221 H 0.28 0.53 -0.16 -0.55 8.37 8.46 1dzeA1 LEU 221 HA 0.32 -0.01 0.42 -0.75 4.35 4.33 1dzeA1 LEU 221 HB2 0.12 0.16 0.21 -0.04 1.64 2.09 1dzeA1 LEU 221 HB3 0.09 -0.05 -0.03 -0.04 1.64 1.61 1dzeA1 LEU 221 HG 0.30 0.13 0.05 -0.04 1.64 2.09 1dzeA1 LEU 221 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 1dzeA1 LEU 221 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1dzeA1 ILE 222 H 0.01 0.57 -0.04 -0.55 8.25 8.25 1dzeA1 ILE 222 HA -0.05 -0.03 0.32 -0.75 4.18 3.67 1dzeA1 ILE 222 HB -0.22 0.12 0.16 -0.04 1.89 1.92 1dzeA1 ILE 222 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.37 1dzeA1 ILE 222 HG13 -0.01 0.29 0.08 -0.04 1.21 1.54 1dzeA1 ILE 222 HG23 -0.15 -0.03 -0.09 -0.04 0.93 0.62 1dzeA1 ILE 222 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 1dzeA1 LEU 223 H -0.24 0.59 -0.17 -0.55 8.37 8.00 1dzeA1 LEU 223 HA -0.27 -0.03 0.42 -0.75 4.35 3.71 1dzeA1 LEU 223 HB2 -0.47 -0.03 0.06 -0.04 1.64 1.16 1dzeA1 LEU 223 HB3 -0.27 0.09 0.15 -0.04 1.64 1.57 1dzeA1 LEU 223 HG -0.38 -0.00 -0.30 -0.04 1.64 0.92 1dzeA1 LEU 223 HD13 -0.39 -0.02 -0.09 -0.04 0.93 0.39 1dzeA1 LEU 223 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1dzeA1 LEU 224 H -0.22 0.84 0.13 -0.55 8.37 8.57 1dzeA1 LEU 224 HA -0.44 -0.03 0.44 -0.75 4.35 3.57 1dzeA1 LEU 224 HB2 -0.08 0.07 0.07 -0.04 1.64 1.66 1dzeA1 LEU 224 HB3 -0.26 -0.07 0.05 -0.04 1.64 1.32 1dzeA1 LEU 224 HG -0.55 0.14 0.10 -0.04 1.64 1.30 1dzeA1 LEU 224 HD13 -0.54 -0.02 -0.01 -0.04 0.93 0.31 1dzeA1 LEU 224 HD23 -0.69 -0.03 -0.11 -0.04 0.89 0.03 1dzeA1 ARG 225 H -0.04 0.60 -0.32 -0.55 8.46 8.15 1dzeA1 ARG 225 HA 0.06 0.09 0.70 -0.75 4.34 4.43 1dzeA1 ARG 225 HB2 0.04 0.12 0.05 -0.04 1.90 2.07 1dzeA1 ARG 225 HB3 0.07 -0.11 0.16 -0.04 1.80 1.88 1dzeA1 ARG 225 HG2 0.23 -0.04 -0.06 -0.04 1.67 1.77 1dzeA1 ARG 225 HG3 0.19 0.10 0.06 -0.04 1.67 1.98 1dzeA1 ARG 225 HD2 0.21 -0.06 -0.02 -0.04 3.22 3.31 1dzeA1 ARG 225 HD3 0.09 -0.01 -0.06 -0.04 3.22 3.20 1dzeA1 SER 226 H -0.13 0.38 -0.49 -0.55 8.46 7.67 1dzeA1 SER 226 HA -0.03 0.14 0.87 -0.75 4.49 4.71 1dzeA1 SER 226 HB2 -0.09 -0.20 0.23 -0.04 3.95 3.85 1dzeA1 SER 226 HB3 -0.11 0.26 0.13 -0.04 3.93 4.16 1dzeA1 ARG 227 H -0.01 0.14 0.19 -0.55 8.46 8.23 1dzeA1 ARG 227 HA 0.22 0.23 0.81 -0.75 4.34 4.83 1dzeA1 ALA 228 H -0.10 0.09 -0.03 -0.55 8.40 7.81 1dzeA1 ALA 228 HA -0.06 0.01 0.25 -0.75 4.34 3.78 1dzeA1 ALA 228 HB3 -0.15 0.07 0.03 -0.04 1.41 1.33 1dzeA1 ILE 229 H -0.40 0.12 -0.60 -0.55 8.25 6.83 1dzeA1 ILE 229 HA -0.95 0.17 0.49 -0.75 4.18 3.13 1dzeA1 ILE 229 HB -0.58 -0.07 0.07 -0.04 1.89 1.27 1dzeA1 ILE 229 HG12 -0.57 0.18 -0.07 -0.04 1.49 0.98 1dzeA1 ILE 229 HG13 -1.11 -0.07 -0.22 -0.04 1.21 -0.23 1dzeA1 ILE 229 HG23 -0.93 0.01 -0.12 -0.04 0.93 -0.15 1dzeA1 ILE 229 HD13 -0.55 -0.01 0.02 -0.04 0.88 0.30 1dzeA1 PHE 230 H -0.08 0.40 -0.41 -0.55 8.34 7.70 1dzeA1 PHE 230 HA 0.07 0.01 0.52 -0.75 4.62 4.47 1dzeA1 PHE 230 HB2 0.00 0.18 0.12 -0.04 3.15 3.41 1dzeA1 PHE 230 HB3 0.02 -0.04 0.09 -0.04 3.06 3.10 1dzeA1 PHE 230 HD2 0.03 -0.03 0.10 -0.04 7.28 7.34 1dzeA1 PHE 230 HE2 0.06 -0.02 0.04 -0.04 7.38 7.42 1dzeA1 PHE 230 HZ 0.08 0.05 0.01 -0.04 7.32 7.42