============================================================================= 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 2 1.040 24.388 11.027 7.285 -99.200 -91.000 TRP6 2 1.020 24.089 12.743 8.939 -99.200 -91.000 TRP 6 1.040 17.385 12.220 -6.299 -99.200 -91.000 TRP6 6 1.020 15.129 11.571 -5.823 -99.200 -91.000 PHE 15 1.000 23.695 19.259 -17.907 -99.200 -91.000 TYR 26 0.840 24.856 19.824 -34.085 -99.200 -91.000 HIS 30 0.900 26.851 19.095 -37.495 -99.200 -91.000 HIS 35 0.900 18.321 27.465 -37.257 -99.200 -91.000 TRP 42 1.040 22.430 26.867 -19.591 -99.200 -91.000 TRP6 42 1.020 22.397 24.631 -18.753 -99.200 -91.000 PHE 45 1.000 19.451 19.933 -21.726 -99.200 -91.000 PHE 49 1.000 17.999 20.367 -15.505 -99.200 -91.000 HIS 53 0.900 10.520 14.971 -6.498 -99.200 -91.000 TYR 62 0.840 13.567 17.691 -20.899 -99.200 -91.000 TRP 81 1.040 22.264 4.672 -31.233 -99.200 -91.000 TRP6 81 1.020 22.336 4.391 -28.889 -99.200 -91.000 HIS 89 0.900 27.012 8.073 -31.421 -99.200 -91.000 PHE 91 1.000 27.111 3.453 -41.344 -99.200 -91.000 PHE 99 1.000 22.288 13.422 -41.229 -99.200 -91.000 TYR 108 0.840 27.856 17.561 -30.602 -99.200 -91.000 TRP 115 1.040 19.448 16.798 -17.591 -99.200 -91.000 TRP6 115 1.020 20.119 15.466 -19.475 -99.200 -91.000 PHE 119 1.000 10.515 19.805 -2.970 -99.200 -91.000 TYR 126 0.840 26.756 20.419 -10.521 -99.200 -91.000 TRP 132 1.040 13.451 4.372 -16.457 -99.200 -91.000 TRP6 132 1.020 13.001 2.042 -16.574 -99.200 -91.000 PHE 144 1.000 17.467 15.403 -24.165 -99.200 -91.000 TRP 145 1.040 18.770 10.572 -23.294 -99.200 -91.000 TRP6 145 1.020 19.837 11.356 -25.267 -99.200 -91.000 PHE 152 1.000 16.814 10.758 -35.188 -99.200 -91.000 HIS 161 0.900 19.475 1.090 -43.462 -99.200 -91.000 PHE 172 1.000 12.889 -5.220 -29.981 -99.200 -91.000 PHE 178 1.000 14.839 -0.193 -32.508 -99.200 -91.000 HIS 184 0.900 6.202 -0.203 -29.692 -99.200 -91.000 TRP 197 1.040 22.336 -2.552 -41.445 -99.200 -91.000 TRP6 197 1.020 23.442 -0.485 -41.755 -99.200 -91.000 HIS 200 0.900 27.190 -12.380 -36.196 -99.200 -91.000 PHE 229 1.000 13.235 -7.065 -38.887 -99.200 -91.000 TYR 235 0.840 27.832 -13.472 -40.450 -99.200 -91.000 PHE 240 1.000 29.102 -1.852 -41.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dzhB1 ARG 45 HA -0.13 -0.07 0.20 -0.75 4.34 3.58 3dzhB1 ARG 45 HB2 -0.37 0.01 0.08 -0.04 1.90 1.59 3dzhB1 ARG 45 HB3 -0.26 0.03 0.06 -0.04 1.80 1.59 3dzhB1 ARG 45 HG2 -0.53 0.09 0.02 -0.04 1.67 1.20 3dzhB1 ARG 45 HG3 -1.08 -0.39 0.14 -0.04 1.67 0.30 3dzhB1 ARG 45 HD2 -2.09 0.00 0.05 -0.04 3.22 1.14 3dzhB1 ARG 45 HD3 -0.63 0.04 0.03 -0.04 3.22 2.62 3dzhB1 TRP 46 H -0.81 0.06 0.11 -0.55 7.97 6.78 3dzhB1 TRP 46 HA -0.00 0.21 0.58 -0.75 4.62 4.66 3dzhB1 TRP 46 HB2 -0.00 0.00 0.10 -0.04 3.23 3.29 3dzhB1 TRP 46 HB3 -0.00 0.02 0.00 -0.04 3.23 3.20 3dzhB1 TRP 46 HD1 -0.01 0.00 -0.25 -0.04 7.22 6.92 3dzhB1 TRP 46 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.10 3dzhB1 TRP 46 HE3 -0.00 0.03 0.01 -0.04 7.59 7.59 3dzhB1 TRP 46 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 3dzhB1 TRP 46 HZ3 -0.00 0.02 0.01 -0.04 7.13 7.11 3dzhB1 TRP 46 HH2 -0.01 0.00 0.00 -0.04 7.19 7.15 3dzhB1 ARG 47 H -0.49 0.05 -0.10 -0.55 8.46 7.37 3dzhB1 ARG 47 HA 0.00 0.21 0.86 -0.75 4.34 4.66 3dzhB1 ARG 47 HB2 -0.37 -0.06 0.01 -0.04 1.90 1.44 3dzhB1 ARG 47 HB3 -0.16 0.13 -0.01 -0.04 1.80 1.72 3dzhB1 ARG 47 HG2 0.05 0.04 -0.08 -0.04 1.67 1.64 3dzhB1 ARG 47 HG3 -0.54 -0.06 -0.03 -0.04 1.67 0.99 3dzhB1 ARG 47 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3dzhB1 ARG 47 HD3 -0.12 0.03 -0.05 -0.04 3.22 3.04 3dzhB1 GLN 48 H -0.04 0.21 0.12 -0.55 8.47 8.22 3dzhB1 GLN 48 HA -0.10 0.21 0.84 -0.75 4.36 4.56 3dzhB1 GLN 48 HB2 -0.00 0.08 -0.02 -0.04 2.15 2.17 3dzhB1 GLN 48 HB3 -0.01 -0.11 -0.06 -0.04 2.02 1.81 3dzhB1 GLN 48 HG2 0.00 0.03 -0.12 -0.04 2.40 2.27 3dzhB1 GLN 48 HG3 0.01 0.00 -0.26 -0.04 2.39 2.11 3dzhB1 GLN 48 HE21 0.05 0.02 -0.01 -0.04 6.97 6.98 3dzhB1 GLN 48 HE22 0.04 0.00 -0.07 -0.04 7.69 7.62 3dzhB1 THR 49 H -0.20 0.10 0.04 -0.55 8.28 7.67 3dzhB1 THR 49 HA -0.46 0.11 0.18 -0.75 4.39 3.47 3dzhB1 THR 49 HB -1.02 -0.00 -0.06 -0.04 4.32 3.20 3dzhB1 THR 49 HG23 -1.19 -0.00 -0.04 -0.04 1.22 -0.05 3dzhB1 TRP 50 H -0.03 0.08 -0.17 -0.55 7.97 7.30 3dzhB1 TRP 50 HA 0.00 0.29 0.93 -0.75 4.62 5.09 3dzhB1 TRP 50 HB2 -0.01 0.03 -0.45 -0.04 3.23 2.77 3dzhB1 TRP 50 HB3 -0.01 -0.17 -0.34 -0.04 3.23 2.67 3dzhB1 TRP 50 HD1 -0.03 0.22 -0.39 -0.04 7.22 6.98 3dzhB1 TRP 50 HE1 -0.06 0.07 -0.00 -0.04 10.20 10.16 3dzhB1 TRP 50 HE3 0.01 -0.06 0.03 -0.04 7.59 7.52 3dzhB1 TRP 50 HZ2 -0.27 -0.05 -0.00 -0.04 7.44 7.08 3dzhB1 TRP 50 HZ3 0.04 0.05 -0.03 -0.04 7.13 7.15 3dzhB1 TRP 50 HH2 0.17 -0.01 -0.04 -0.04 7.19 7.27 3dzhB1 SER 51 H 0.31 -0.01 0.11 -0.55 8.46 8.32 3dzhB1 SER 51 HA 0.11 0.22 0.52 -0.75 4.49 4.58 3dzhB1 SER 51 HB2 0.11 -0.18 0.04 -0.04 3.95 3.89 3dzhB1 SER 51 HB3 0.08 0.04 0.07 -0.04 3.93 4.08 3dzhB1 GLY 52 H 0.15 0.15 0.01 -0.55 8.43 8.20 3dzhB1 GLY 52 HA2 0.06 0.10 0.64 -0.51 4.01 4.30 3dzhB1 GLY 52 HA3 0.04 0.06 0.18 -0.51 4.01 3.78 3dzhB1 PRO 53 HA 0.05 0.11 0.38 -0.51 4.44 4.48 3dzhB1 PRO 53 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 3dzhB1 PRO 53 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 3dzhB1 PRO 53 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 3dzhB1 PRO 53 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3dzhB1 PRO 53 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 3dzhB1 PRO 53 HD3 0.04 0.12 0.22 -0.04 3.65 3.99 3dzhB1 GLY 54 H 0.06 0.21 -0.12 -0.55 8.43 8.03 3dzhB1 GLY 54 HA2 0.03 0.03 -0.07 -0.51 4.01 3.49 3dzhB1 GLY 54 HA3 0.07 0.00 -0.42 -0.51 4.01 3.15 3dzhB1 THR 55 H -0.03 0.50 0.17 -0.55 8.28 8.37 3dzhB1 THR 55 HA -0.10 0.10 0.16 -0.75 4.39 3.80 3dzhB1 THR 55 HB -0.38 -0.08 -0.02 -0.04 4.32 3.79 3dzhB1 THR 55 HG23 -0.25 0.08 0.09 -0.04 1.22 1.10 3dzhB1 THR 56 H 0.05 0.44 0.32 -0.55 8.28 8.54 3dzhB1 THR 56 HA 0.14 0.03 0.48 -0.75 4.39 4.28 3dzhB1 THR 56 HB 0.31 -0.05 0.15 -0.04 4.32 4.69 3dzhB1 THR 56 HG23 0.14 0.06 0.00 -0.04 1.22 1.39 3dzhB1 LYS 57 H 0.13 0.11 0.17 -0.55 8.42 8.27 3dzhB1 LYS 57 HA 0.09 -0.02 0.50 -0.75 4.32 4.13 3dzhB1 LYS 57 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.88 3dzhB1 LYS 57 HB3 0.04 0.06 0.17 -0.04 1.79 2.01 3dzhB1 LYS 57 HG2 0.05 -0.00 0.11 -0.04 1.46 1.58 3dzhB1 LYS 57 HG3 0.04 0.01 -0.07 -0.04 1.46 1.40 3dzhB1 LYS 57 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 3dzhB1 LYS 57 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3dzhB1 LYS 57 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 3dzhB1 LYS 57 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 3dzhB1 ARG 58 H 0.01 0.13 0.20 -0.55 8.46 8.25 3dzhB1 ARG 58 HA 0.01 -0.03 0.32 -0.75 4.34 3.90 3dzhB1 ARG 58 HB2 -0.00 0.22 -0.31 -0.04 1.90 1.76 3dzhB1 ARG 58 HB3 -0.04 -0.07 0.15 -0.04 1.80 1.79 3dzhB1 ARG 58 HG2 -0.05 -0.01 0.05 -0.04 1.67 1.62 3dzhB1 ARG 58 HG3 -0.05 -0.05 -0.06 -0.04 1.67 1.48 3dzhB1 ARG 58 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 3dzhB1 ARG 58 HD3 -0.02 0.04 -0.08 -0.04 3.22 3.12 3dzhB1 PHE 59 H 0.40 0.28 -0.25 -0.55 8.34 8.21 3dzhB1 PHE 59 HA -0.04 0.08 0.36 -0.75 4.62 4.26 3dzhB1 PHE 59 HB2 0.13 0.28 0.12 -0.04 3.15 3.64 3dzhB1 PHE 59 HB3 0.13 -0.08 0.12 -0.04 3.06 3.20 3dzhB1 PHE 59 HD2 0.15 -0.00 -0.03 -0.04 7.28 7.36 3dzhB1 PHE 59 HE2 -0.15 0.03 -0.12 -0.04 7.38 7.09 3dzhB1 PHE 59 HZ -1.97 0.02 -0.14 -0.04 7.32 5.19 3dzhB1 PRO 60 HA -2.11 0.09 0.29 -0.51 4.44 2.19 3dzhB1 PRO 60 HB2 -0.35 0.01 0.03 -0.04 2.28 1.93 3dzhB1 PRO 60 HB3 -0.70 0.06 0.05 -0.04 2.02 1.39 3dzhB1 PRO 60 HG2 0.18 0.06 0.05 -0.04 2.03 2.28 3dzhB1 PRO 60 HG3 0.34 0.07 0.05 -0.04 2.03 2.45 3dzhB1 PRO 60 HD2 0.10 0.02 -0.08 -0.04 3.68 3.67 3dzhB1 PRO 60 HD3 0.40 0.12 0.12 -0.04 3.65 4.24 3dzhB1 GLU 61 H -0.27 0.12 -0.17 -0.55 8.60 7.73 3dzhB1 GLU 61 HA -0.30 0.02 0.43 -0.75 4.29 3.69 3dzhB1 GLU 61 HB2 -0.13 0.13 0.08 -0.04 2.09 2.14 3dzhB1 GLU 61 HB3 -0.13 0.01 -0.05 -0.04 1.99 1.79 3dzhB1 GLU 61 HG2 -0.09 0.03 0.02 -0.04 2.34 2.26 3dzhB1 GLU 61 HG3 -0.15 -0.01 0.03 -0.04 2.34 2.17 3dzhB1 THR 62 H -0.25 0.63 -0.15 -0.55 8.28 7.96 3dzhB1 THR 62 HA -0.13 0.01 0.54 -0.75 4.39 4.05 3dzhB1 THR 62 HB -0.19 0.09 0.11 -0.04 4.32 4.28 3dzhB1 THR 62 HG23 -0.07 -0.00 -0.11 -0.04 1.22 1.00 3dzhB1 VAL 63 H -0.63 0.62 -0.02 -0.55 8.24 7.66 3dzhB1 VAL 63 HA -0.25 0.15 0.38 -0.75 4.13 3.66 3dzhB1 VAL 63 HB -0.81 -0.01 0.14 -0.04 2.12 1.40 3dzhB1 VAL 63 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 3dzhB1 VAL 63 HG23 -1.18 0.08 0.01 -0.04 0.95 -0.19 3dzhB1 LEU 64 H -0.50 0.60 -0.07 -0.55 8.37 7.86 3dzhB1 LEU 64 HA -0.08 -0.00 0.32 -0.75 4.35 3.83 3dzhB1 LEU 64 HB2 -0.41 0.05 0.14 -0.04 1.64 1.38 3dzhB1 LEU 64 HB3 -0.24 0.10 0.12 -0.04 1.64 1.58 3dzhB1 LEU 64 HG -0.06 -0.04 -0.10 -0.04 1.64 1.40 3dzhB1 LEU 64 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.76 3dzhB1 LEU 64 HD23 -0.12 -0.00 -0.03 -0.04 0.89 0.70 3dzhB1 ALA 65 H -0.15 0.64 -0.19 -0.55 8.40 8.15 3dzhB1 ALA 65 HA -0.03 -0.04 0.46 -0.75 4.34 3.98 3dzhB1 ALA 65 HB3 -0.05 0.02 0.13 -0.04 1.41 1.46 3dzhB1 ARG 66 H -0.03 0.59 -0.21 -0.55 8.46 8.26 3dzhB1 ARG 66 HA 0.21 0.01 0.42 -0.75 4.34 4.23 3dzhB1 ARG 66 HB2 0.03 0.08 0.15 -0.04 1.90 2.13 3dzhB1 ARG 66 HB3 0.26 -0.03 -0.11 -0.04 1.80 1.87 3dzhB1 ARG 66 HG2 -0.06 -0.08 -0.00 -0.04 1.67 1.48 3dzhB1 ARG 66 HG3 -0.04 0.06 0.05 -0.04 1.67 1.71 3dzhB1 ARG 66 HD2 -0.08 0.03 -0.01 -0.04 3.22 3.12 3dzhB1 ARG 66 HD3 -0.15 0.21 0.05 -0.04 3.22 3.29 3dzhB1 CYS 67 H 0.05 0.59 -0.13 -0.55 8.50 8.46 3dzhB1 CYS 67 HA 0.11 0.04 0.50 -0.75 4.58 4.47 3dzhB1 CYS 67 HB2 0.06 0.08 0.12 -0.04 2.97 3.20 3dzhB1 CYS 67 HB3 0.04 0.04 0.18 -0.04 2.97 3.19 3dzhB1 VAL 68 H 0.04 0.57 -0.08 -0.55 8.24 8.21 3dzhB1 VAL 68 HA 0.04 -0.01 0.33 -0.75 4.13 3.73 3dzhB1 VAL 68 HB 0.02 0.11 0.18 -0.04 2.12 2.38 3dzhB1 VAL 68 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3dzhB1 VAL 68 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 3dzhB1 LYS 69 H 0.09 0.72 -0.07 -0.55 8.42 8.61 3dzhB1 LYS 69 HA 0.04 -0.00 0.51 -0.75 4.32 4.10 3dzhB1 LYS 69 HB2 0.08 -0.04 0.10 -0.04 1.87 1.97 3dzhB1 LYS 69 HB3 0.20 0.09 0.16 -0.04 1.79 2.19 3dzhB1 LYS 69 HG2 0.19 0.04 -0.19 -0.04 1.46 1.46 3dzhB1 LYS 69 HG3 0.05 -0.06 0.01 -0.04 1.46 1.42 3dzhB1 LYS 69 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.67 3dzhB1 LYS 69 HD3 0.12 0.01 -0.02 -0.04 1.68 1.75 3dzhB1 LYS 69 HE2 0.21 0.03 -0.04 -0.04 2.99 3.15 3dzhB1 LYS 69 HE3 0.09 -0.00 -0.03 -0.04 2.99 3.01 3dzhB1 TYR 70 H 0.19 0.73 -0.14 -0.55 8.29 8.52 3dzhB1 TYR 70 HA -0.21 -0.01 0.35 -0.75 4.56 3.93 3dzhB1 TYR 70 HB2 -0.39 0.09 0.10 -0.04 3.06 2.83 3dzhB1 TYR 70 HB3 -0.08 0.06 0.15 -0.04 2.98 3.07 3dzhB1 TYR 70 HD2 -0.77 0.04 -0.20 -0.04 7.15 6.17 3dzhB1 TYR 70 HE2 -0.24 0.04 -0.22 -0.04 6.85 6.39 3dzhB1 THR 71 H 0.13 0.57 -0.19 -0.55 8.28 8.24 3dzhB1 THR 71 HA 0.07 0.09 0.32 -0.75 4.39 4.11 3dzhB1 THR 71 HB 0.03 -0.06 -0.07 -0.04 4.32 4.18 3dzhB1 THR 71 HG23 0.09 0.03 -0.04 -0.04 1.22 1.25 3dzhB1 GLU 72 H -0.00 0.47 -0.24 -0.55 8.60 8.28 3dzhB1 GLU 72 HA -0.03 0.00 0.48 -0.75 4.29 3.99 3dzhB1 GLU 72 HB2 -0.03 0.08 0.15 -0.04 2.09 2.25 3dzhB1 GLU 72 HB3 -0.03 -0.08 -0.00 -0.04 1.99 1.83 3dzhB1 GLU 72 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.24 3dzhB1 GLU 72 HG3 0.00 0.39 0.12 -0.04 2.34 2.81 3dzhB1 ILE 73 H -0.13 0.54 -0.10 -0.55 8.25 8.01 3dzhB1 ILE 73 HA -0.21 -0.01 0.50 -0.75 4.18 3.71 3dzhB1 ILE 73 HB -0.37 0.11 0.16 -0.04 1.89 1.75 3dzhB1 ILE 73 HG12 -0.13 -0.06 0.04 -0.04 1.49 1.30 3dzhB1 ILE 73 HG13 -0.10 0.02 0.06 -0.04 1.21 1.15 3dzhB1 ILE 73 HG23 -0.68 -0.02 -0.04 -0.04 0.93 0.15 3dzhB1 ILE 73 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.73 3dzhB1 HIS 74 H -0.21 0.58 -0.23 -0.55 8.41 8.00 3dzhB1 HIS 74 HA -0.13 0.16 0.74 -0.75 4.63 4.65 3dzhB1 HIS 74 HB2 -0.57 0.13 0.13 -0.04 3.26 2.91 3dzhB1 HIS 74 HB3 -0.16 -0.14 0.07 -0.04 3.20 2.93 3dzhB1 HIS 74 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 3dzhB1 HIS 74 HE1 -0.34 -0.04 -0.03 -0.04 7.75 7.30 3dzhB1 PRO 75 HA 0.01 0.21 0.27 -0.51 4.44 4.42 3dzhB1 PRO 75 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 3dzhB1 PRO 75 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 3dzhB1 PRO 75 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.03 3dzhB1 PRO 75 HG3 -0.03 0.16 0.04 -0.04 2.03 2.16 3dzhB1 PRO 75 HD2 -0.02 0.01 0.23 -0.04 3.68 3.85 3dzhB1 PRO 75 HD3 -0.10 0.52 -0.07 -0.04 3.65 3.96 3dzhB1 GLU 76 H 0.07 0.14 -0.35 -0.55 8.60 7.90 3dzhB1 GLU 76 HA 0.09 0.06 0.44 -0.75 4.29 4.13 3dzhB1 GLU 76 HB2 0.08 -0.01 0.15 -0.04 2.09 2.27 3dzhB1 GLU 76 HB3 0.07 -0.01 0.10 -0.04 1.99 2.11 3dzhB1 GLU 76 HG2 0.11 0.04 -0.24 -0.04 2.34 2.20 3dzhB1 GLU 76 HG3 0.07 0.02 0.00 -0.04 2.34 2.39 3dzhB1 MET 77 H 0.08 0.75 -0.30 -0.55 8.47 8.45 3dzhB1 MET 77 HA -0.10 0.21 0.94 -0.75 4.52 4.81 3dzhB1 MET 77 HB2 0.17 0.14 0.04 -0.04 2.15 2.46 3dzhB1 MET 77 HB3 -0.01 -0.07 0.16 -0.04 2.03 2.06 3dzhB1 MET 77 HG2 0.13 -0.08 -0.28 -0.04 2.63 2.36 3dzhB1 MET 77 HG3 0.24 -0.06 -0.04 -0.04 2.56 2.67 3dzhB1 MET 77 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 3dzhB1 ARG 78 H 0.04 0.50 -0.18 -0.55 8.46 8.27 3dzhB1 ARG 78 HA -0.02 0.07 0.62 -0.75 4.34 4.26 3dzhB1 ARG 78 HB2 0.04 0.09 0.13 -0.04 1.90 2.12 3dzhB1 ARG 78 HB3 0.02 -0.08 0.11 -0.04 1.80 1.81 3dzhB1 ARG 78 HG2 0.01 -0.09 -0.05 -0.04 1.67 1.50 3dzhB1 ARG 78 HG3 0.02 0.08 0.06 -0.04 1.67 1.79 3dzhB1 ARG 78 HD2 0.02 -0.01 0.11 -0.04 3.22 3.30 3dzhB1 ARG 78 HD3 0.01 -0.11 0.02 -0.04 3.22 3.10 3dzhB1 HIS 79 H 0.05 0.15 -0.37 -0.55 8.41 7.70 3dzhB1 HIS 79 HA 0.02 0.05 0.55 -0.75 4.63 4.49 3dzhB1 HIS 79 HB2 0.02 -0.05 0.10 -0.04 3.26 3.29 3dzhB1 HIS 79 HB3 0.02 -0.01 0.07 -0.04 3.20 3.24 3dzhB1 HIS 79 HD2 0.02 -0.07 -0.21 -0.04 6.97 6.66 3dzhB1 HIS 79 HE1 0.03 0.03 0.10 -0.04 7.75 7.87 3dzhB1 VAL 80 H -0.24 0.35 -0.50 -0.55 8.24 7.31 3dzhB1 VAL 80 HA -0.01 0.06 0.50 -0.75 4.13 3.93 3dzhB1 VAL 80 HB -0.21 0.40 0.17 -0.04 2.12 2.43 3dzhB1 VAL 80 HG13 -0.02 -0.06 -0.24 -0.04 0.97 0.60 3dzhB1 VAL 80 HG23 -0.23 0.01 0.03 -0.04 0.95 0.71 3dzhB1 ASP 81 H 0.03 0.16 0.13 -0.55 8.40 8.17 3dzhB1 ASP 81 HA 0.03 0.19 0.87 -0.75 4.63 4.96 3dzhB1 ASP 81 HB2 0.03 0.17 0.07 -0.04 2.71 2.95 3dzhB1 ASP 81 HB3 0.03 -0.02 0.24 -0.04 2.70 2.91 3dzhB1 CYS 82 H 0.03 0.30 0.07 -0.55 8.50 8.35 3dzhB1 CYS 82 HA 0.06 0.11 0.16 -0.75 4.58 4.16 3dzhB1 CYS 82 HB2 0.03 -0.01 0.09 -0.04 2.97 3.04 3dzhB1 CYS 82 HB3 0.05 0.02 0.02 -0.04 2.97 3.01 3dzhB1 GLN 83 H 0.06 0.13 -0.13 -0.55 8.47 7.98 3dzhB1 GLN 83 HA 0.16 0.08 0.55 -0.75 4.36 4.40 3dzhB1 GLN 83 HB2 0.06 0.04 0.08 -0.04 2.15 2.29 3dzhB1 GLN 83 HB3 0.06 0.01 0.03 -0.04 2.02 2.07 3dzhB1 GLN 83 HG2 0.07 0.04 -0.04 -0.04 2.40 2.43 3dzhB1 GLN 83 HG3 0.10 -0.01 -0.20 -0.04 2.39 2.24 3dzhB1 GLN 83 HE21 0.35 0.01 0.00 -0.04 6.97 7.29 3dzhB1 GLN 83 HE22 0.22 -0.01 0.00 -0.04 7.69 7.87 3dzhB1 SER 84 H 0.06 0.11 -0.25 -0.55 8.46 7.83 3dzhB1 SER 84 HA 0.03 0.05 0.43 -0.75 4.49 4.26 3dzhB1 SER 84 HB2 0.04 0.15 0.14 -0.04 3.95 4.24 3dzhB1 SER 84 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 3dzhB1 VAL 85 H 0.07 0.51 -0.14 -0.55 8.24 8.13 3dzhB1 VAL 85 HA 0.06 0.06 0.43 -0.75 4.13 3.92 3dzhB1 VAL 85 HB 0.10 0.08 0.12 -0.04 2.12 2.38 3dzhB1 VAL 85 HG13 0.11 -0.00 -0.17 -0.04 0.97 0.87 3dzhB1 VAL 85 HG23 0.03 0.05 -0.10 -0.04 0.95 0.89 3dzhB1 TRP 86 H 0.26 0.59 -0.10 -0.55 7.97 8.17 3dzhB1 TRP 86 HA 0.04 0.01 0.42 -0.75 4.62 4.33 3dzhB1 TRP 86 HB2 -0.07 -0.00 0.08 -0.04 3.23 3.20 3dzhB1 TRP 86 HB3 -0.03 0.08 0.20 -0.04 3.23 3.45 3dzhB1 TRP 86 HD1 -0.03 0.03 -0.05 -0.04 7.22 7.13 3dzhB1 TRP 86 HE1 -0.03 0.00 -0.04 -0.04 10.20 10.09 3dzhB1 TRP 86 HE3 -0.33 0.05 0.03 -0.04 7.59 7.30 3dzhB1 TRP 86 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 3dzhB1 TRP 86 HZ3 -0.85 0.05 -0.10 -0.04 7.13 6.19 3dzhB1 TRP 86 HH2 0.23 -0.01 -0.08 -0.04 7.19 7.29 3dzhB1 ASP 87 H 0.03 0.68 -0.12 -0.55 8.40 8.44 3dzhB1 ASP 87 HA -0.49 -0.03 0.40 -0.75 4.63 3.76 3dzhB1 ASP 87 HB2 -0.04 0.11 0.15 -0.04 2.71 2.88 3dzhB1 ASP 87 HB3 -0.10 -0.03 -0.01 -0.04 2.70 2.51 3dzhB1 ALA 88 H -0.05 0.65 -0.23 -0.55 8.40 8.23 3dzhB1 ALA 88 HA -0.09 0.04 0.58 -0.75 4.34 4.12 3dzhB1 ALA 88 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 3dzhB1 PHE 89 H 0.02 0.57 -0.17 -0.55 8.34 8.21 3dzhB1 PHE 89 HA 0.04 0.02 0.49 -0.75 4.62 4.42 3dzhB1 PHE 89 HB2 -0.03 0.13 0.11 -0.04 3.15 3.32 3dzhB1 PHE 89 HB3 -0.23 0.04 0.20 -0.04 3.06 3.03 3dzhB1 PHE 89 HD2 0.05 -0.01 -0.09 -0.04 7.28 7.19 3dzhB1 PHE 89 HE2 -0.81 -0.00 -0.15 -0.04 7.38 6.38 3dzhB1 PHE 89 HZ -2.18 -0.01 -0.11 -0.04 7.32 4.98 3dzhB1 LYS 90 H -0.81 0.79 0.04 -0.55 8.42 7.89 3dzhB1 LYS 90 HA -0.82 -0.07 0.23 -0.75 4.32 2.92 3dzhB1 LYS 90 HB2 -2.01 -0.00 0.08 -0.04 1.87 -0.11 3dzhB1 LYS 90 HB3 -0.80 0.13 0.11 -0.04 1.79 1.19 3dzhB1 LYS 90 HG2 -0.46 0.01 -0.13 -0.04 1.46 0.84 3dzhB1 LYS 90 HG3 -0.46 -0.08 0.01 -0.04 1.46 0.90 3dzhB1 LYS 90 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 3dzhB1 LYS 90 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.51 3dzhB1 LYS 90 HE2 -0.93 0.03 -0.08 -0.04 2.99 1.97 3dzhB1 LYS 90 HE3 -0.35 0.07 0.01 -0.04 2.99 2.68 3dzhB1 GLY 91 H -0.31 0.53 -0.36 -0.55 8.43 7.75 3dzhB1 GLY 91 HA2 -0.23 -0.03 0.40 -0.51 4.01 3.64 3dzhB1 GLY 91 HA3 -0.17 0.05 0.34 -0.51 4.01 3.71 3dzhB1 ALA 92 H -0.10 0.42 -0.45 -0.55 8.40 7.71 3dzhB1 ALA 92 HA -0.19 0.15 0.36 -0.75 4.34 3.91 3dzhB1 ALA 92 HB3 -0.47 -0.02 -0.02 -0.04 1.41 0.86 3dzhB1 PHE 93 H -0.33 0.32 -0.23 -0.55 8.34 7.55 3dzhB1 PHE 93 HA -0.01 0.18 0.85 -0.75 4.62 4.88 3dzhB1 PHE 93 HB2 0.13 -0.15 0.00 -0.04 3.15 3.10 3dzhB1 PHE 93 HB3 0.19 0.02 -0.27 -0.04 3.06 2.97 3dzhB1 PHE 93 HD2 0.21 -0.02 -0.25 -0.04 7.28 7.18 3dzhB1 PHE 93 HE2 -0.03 -0.01 -0.32 -0.04 7.38 6.98 3dzhB1 PHE 93 HZ 0.22 -0.05 -0.11 -0.04 7.32 7.34 3dzhB1 ILE 94 H -0.70 0.70 0.19 -0.55 8.25 7.89 3dzhB1 ILE 94 HA -0.21 -0.10 0.49 -0.75 4.18 3.60 3dzhB1 ILE 94 HB -0.32 0.07 0.03 -0.04 1.89 1.63 3dzhB1 ILE 94 HG12 -1.15 0.02 0.09 -0.04 1.49 0.42 3dzhB1 ILE 94 HG13 -0.41 -0.06 -0.01 -0.04 1.21 0.70 3dzhB1 ILE 94 HG23 -0.12 0.00 -0.06 -0.04 0.93 0.71 3dzhB1 ILE 94 HD13 -0.12 0.02 -0.12 -0.04 0.88 0.61 3dzhB1 SER 95 H -0.03 0.03 0.31 -0.55 8.46 8.22 3dzhB1 SER 95 HA -0.00 0.24 0.48 -0.75 4.49 4.45 3dzhB1 SER 95 HB2 -0.03 0.24 -0.03 -0.04 3.95 4.09 3dzhB1 SER 95 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 3dzhB1 LYS 96 H 0.06 0.29 -0.38 -0.55 8.42 7.84 3dzhB1 LYS 96 HA 0.13 0.21 0.69 -0.75 4.32 4.59 3dzhB1 LYS 96 HB2 0.09 0.07 -0.11 -0.04 1.87 1.88 3dzhB1 LYS 96 HB3 0.09 -0.04 -0.09 -0.04 1.79 1.70 3dzhB1 LYS 96 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 3dzhB1 LYS 96 HG3 0.00 0.23 -0.53 -0.04 1.46 1.12 3dzhB1 LYS 96 HD2 -0.00 0.18 -0.22 -0.04 1.69 1.61 3dzhB1 LYS 96 HD3 0.01 -0.13 -0.03 -0.04 1.68 1.49 3dzhB1 LYS 96 HE2 -0.02 -0.12 -0.03 -0.04 2.99 2.78 3dzhB1 LYS 96 HE3 -0.04 0.11 -0.12 -0.04 2.99 2.90 3dzhB1 HIS 97 H 0.25 0.18 0.05 -0.55 8.41 8.34 3dzhB1 HIS 97 HA 0.25 0.05 0.60 -0.75 4.63 4.77 3dzhB1 HIS 97 HB2 0.04 0.05 0.12 -0.04 3.26 3.43 3dzhB1 HIS 97 HB3 0.02 0.02 0.12 -0.04 3.20 3.32 3dzhB1 HIS 97 HD2 -0.29 0.01 0.03 -0.04 6.97 6.66 3dzhB1 HIS 97 HE1 0.30 0.05 -0.06 -0.04 7.75 7.99 3dzhB1 PRO 98 HA -0.00 0.17 0.28 -0.51 4.44 4.38 3dzhB1 PRO 98 HB2 -0.40 -0.03 0.25 -0.04 2.28 2.06 3dzhB1 PRO 98 HB3 -0.09 -0.01 0.20 -0.04 2.02 2.08 3dzhB1 PRO 98 HG2 -0.65 -0.02 0.02 -0.04 2.03 1.35 3dzhB1 PRO 98 HG3 0.06 0.15 0.17 -0.04 2.03 2.37 3dzhB1 PRO 98 HD2 -0.53 0.01 0.22 -0.04 3.68 3.34 3dzhB1 PRO 98 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 3dzhB1 CYS 99 H 0.55 0.05 -0.46 -0.55 8.50 8.10 3dzhB1 CYS 99 HA -0.09 0.17 0.61 -0.75 4.58 4.51 3dzhB1 CYS 99 HB2 0.11 -0.00 -0.05 -0.04 2.97 2.99 3dzhB1 CYS 99 HB3 -0.03 -0.00 0.08 -0.04 2.97 2.98 3dzhB1 ASP 100 H 0.11 0.47 -0.00 -0.55 8.40 8.43 3dzhB1 ASP 100 HA -0.00 0.16 0.78 -0.75 4.63 4.82 3dzhB1 ASP 100 HB2 0.09 0.07 0.11 -0.04 2.71 2.94 3dzhB1 ASP 100 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 3dzhB1 ILE 101 H 0.04 0.42 -0.13 -0.55 8.25 8.04 3dzhB1 ILE 101 HA 0.05 0.09 0.42 -0.75 4.18 3.98 3dzhB1 ILE 101 HB 0.10 0.01 -0.30 -0.04 1.89 1.66 3dzhB1 ILE 101 HG12 0.05 -0.03 0.00 -0.04 1.49 1.47 3dzhB1 ILE 101 HG13 0.10 -0.13 -0.13 -0.04 1.21 1.02 3dzhB1 ILE 101 HG23 0.16 0.03 -0.16 -0.04 0.93 0.92 3dzhB1 ILE 101 HD13 0.10 0.05 -0.11 -0.04 0.88 0.88 3dzhB1 THR 102 H 0.04 0.18 0.21 -0.55 8.28 8.16 3dzhB1 THR 102 HA 0.06 0.30 0.98 -0.75 4.39 4.98 3dzhB1 THR 102 HB 0.03 -0.08 0.13 -0.04 4.32 4.35 3dzhB1 THR 102 HG23 0.02 0.08 -0.10 -0.04 1.22 1.18 3dzhB1 GLU 103 H 0.06 0.22 0.13 -0.55 8.60 8.46 3dzhB1 GLU 103 HA 0.16 0.12 0.48 -0.75 4.29 4.30 3dzhB1 GLU 103 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 3dzhB1 GLU 103 HB3 0.04 0.05 0.02 -0.04 1.99 2.07 3dzhB1 GLU 103 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 3dzhB1 GLU 103 HG3 0.05 -0.01 0.05 -0.04 2.34 2.40 3dzhB1 GLU 104 H 0.04 0.09 -0.16 -0.55 8.60 8.03 3dzhB1 GLU 104 HA 0.03 0.09 0.38 -0.75 4.29 4.03 3dzhB1 GLU 104 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 3dzhB1 GLU 104 HB3 0.00 0.06 0.03 -0.04 1.99 2.05 3dzhB1 GLU 104 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 3dzhB1 GLU 104 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 3dzhB1 ASP 105 H 0.02 0.08 -0.39 -0.55 8.40 7.55 3dzhB1 ASP 105 HA -0.06 0.08 0.44 -0.75 4.63 4.33 3dzhB1 ASP 105 HB2 -0.10 0.12 0.15 -0.04 2.71 2.84 3dzhB1 ASP 105 HB3 -0.21 0.24 0.14 -0.04 2.70 2.83 3dzhB1 TYR 106 H 0.11 0.36 -0.43 -0.55 8.29 7.78 3dzhB1 TYR 106 HA 0.02 0.16 0.74 -0.75 4.56 4.73 3dzhB1 TYR 106 HB2 -0.01 0.13 0.09 -0.04 3.06 3.24 3dzhB1 TYR 106 HB3 -0.05 -0.10 0.09 -0.04 2.98 2.87 3dzhB1 TYR 106 HD2 0.04 0.01 -0.06 -0.04 7.15 7.09 3dzhB1 TYR 106 HE2 0.17 -0.03 -0.10 -0.04 6.85 6.86 3dzhB1 GLN 107 H 0.04 0.47 -0.33 -0.55 8.47 8.10 3dzhB1 GLN 107 HA 0.03 -0.01 0.23 -0.75 4.36 3.85 3dzhB1 GLN 107 HB2 0.01 0.23 0.19 -0.04 2.15 2.54 3dzhB1 GLN 107 HB3 0.01 -0.04 0.02 -0.04 2.02 1.96 3dzhB1 GLN 107 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 3dzhB1 GLN 107 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 3dzhB1 GLN 107 HE21 0.01 -0.03 -0.12 -0.04 6.97 6.79 3dzhB1 GLN 107 HE22 0.04 0.19 -0.26 -0.04 7.69 7.62 3dzhB1 PRO 108 HA -0.00 0.03 0.37 -0.51 4.44 4.32 3dzhB1 PRO 108 HB2 -0.02 0.06 -0.00 -0.04 2.28 2.28 3dzhB1 PRO 108 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 3dzhB1 PRO 108 HG2 -0.03 0.11 0.02 -0.04 2.03 2.08 3dzhB1 PRO 108 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.99 3dzhB1 PRO 108 HD2 -0.02 0.30 -0.20 -0.04 3.68 3.72 3dzhB1 PRO 108 HD3 -0.01 0.13 0.08 -0.04 3.65 3.82 3dzhB1 LEU 109 H 0.02 0.24 -0.33 -0.55 8.37 7.76 3dzhB1 LEU 109 HA 0.00 0.01 0.54 -0.75 4.35 4.14 3dzhB1 LEU 109 HB2 0.02 0.06 -0.16 -0.04 1.64 1.52 3dzhB1 LEU 109 HB3 0.09 0.17 0.07 -0.04 1.64 1.92 3dzhB1 LEU 109 HG -0.07 -0.01 -0.30 -0.04 1.64 1.22 3dzhB1 LEU 109 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3dzhB1 LEU 109 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.37 3dzhB1 MET 110 H 0.01 0.64 -0.09 -0.55 8.47 8.49 3dzhB1 MET 110 HA -0.05 -0.02 0.30 -0.75 4.52 4.00 3dzhB1 MET 110 HB2 -0.01 0.08 0.07 -0.04 2.15 2.25 3dzhB1 MET 110 HB3 -0.03 -0.03 -0.08 -0.04 2.03 1.85 3dzhB1 MET 110 HG2 -0.00 0.23 -0.12 -0.04 2.63 2.70 3dzhB1 MET 110 HG3 -0.03 -0.04 -0.14 -0.04 2.56 2.30 3dzhB1 MET 110 HE3 -0.33 -0.02 -0.09 -0.04 2.10 1.62 3dzhB1 LYS 111 H 0.00 0.64 -0.13 -0.55 8.42 8.37 3dzhB1 LYS 111 HA 0.01 0.01 0.49 -0.75 4.32 4.08 3dzhB1 LYS 111 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 3dzhB1 LYS 111 HB3 0.01 0.13 0.15 -0.04 1.79 2.03 3dzhB1 LYS 111 HG2 0.01 -0.00 -0.24 -0.04 1.46 1.19 3dzhB1 LYS 111 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 3dzhB1 LYS 111 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 3dzhB1 LYS 111 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 3dzhB1 LYS 111 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3dzhB1 LYS 111 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 3dzhB1 LEU 112 H 0.01 0.51 -0.10 -0.55 8.37 8.24 3dzhB1 LEU 112 HA 0.04 0.03 0.45 -0.75 4.35 4.12 3dzhB1 LEU 112 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 3dzhB1 LEU 112 HB3 0.03 -0.11 0.03 -0.04 1.64 1.55 3dzhB1 LEU 112 HG 0.01 0.20 0.05 -0.04 1.64 1.86 3dzhB1 LEU 112 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.67 3dzhB1 LEU 112 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 3dzhB1 GLY 113 H -0.00 0.53 -0.29 -0.55 8.43 8.12 3dzhB1 GLY 113 HA2 -0.01 0.07 0.54 -0.51 4.01 4.10 3dzhB1 GLY 113 HA3 -0.03 -0.12 0.25 -0.51 4.01 3.60 3dzhB1 THR 114 H 0.03 0.32 -0.48 -0.55 8.28 7.60 3dzhB1 THR 114 HA 0.02 -0.05 0.46 -0.75 4.39 4.07 3dzhB1 THR 114 HB 0.05 0.03 0.06 -0.04 4.32 4.41 3dzhB1 THR 114 HG23 0.02 -0.04 -0.18 -0.04 1.22 0.98 3dzhB1 GLN 115 H 0.03 0.22 0.11 -0.55 8.47 8.28 3dzhB1 GLN 115 HA 0.06 0.09 0.68 -0.75 4.36 4.43 3dzhB1 GLN 115 HB2 0.02 0.15 -0.25 -0.04 2.15 2.02 3dzhB1 GLN 115 HB3 0.02 -0.08 0.04 -0.04 2.02 1.95 3dzhB1 GLN 115 HG2 0.00 -0.02 -0.42 -0.04 2.40 1.92 3dzhB1 GLN 115 HG3 0.04 0.07 -0.07 -0.04 2.39 2.39 3dzhB1 GLN 115 HE21 0.13 0.04 0.02 -0.04 6.97 7.12 3dzhB1 GLN 115 HE22 0.01 0.08 -0.07 -0.04 7.69 7.67 3dzhB1 THR 116 H 0.01 0.21 0.09 -0.55 8.28 8.04 3dzhB1 THR 116 HA -0.01 0.13 0.68 -0.75 4.39 4.44 3dzhB1 THR 116 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 3dzhB1 THR 116 HG23 -0.02 0.00 -0.12 -0.04 1.22 1.04 3dzhB1 VAL 117 H -0.05 0.18 0.06 -0.55 8.24 7.88 3dzhB1 VAL 117 HA -0.27 0.21 0.81 -0.75 4.13 4.12 3dzhB1 VAL 117 HB -1.14 0.09 0.04 -0.04 2.12 1.07 3dzhB1 VAL 117 HG13 -0.18 -0.00 -0.17 -0.04 0.97 0.58 3dzhB1 VAL 117 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 3dzhB1 PRO 118 HA -0.01 -0.00 0.39 -0.51 4.44 4.32 3dzhB1 PRO 118 HB2 0.16 0.04 0.11 -0.04 2.28 2.54 3dzhB1 PRO 118 HB3 0.07 -0.01 0.07 -0.04 2.02 2.12 3dzhB1 PRO 118 HG2 0.19 0.10 0.08 -0.04 2.03 2.37 3dzhB1 PRO 118 HG3 0.03 0.02 0.05 -0.04 2.03 2.10 3dzhB1 PRO 118 HD2 -0.41 0.16 0.13 -0.04 3.68 3.52 3dzhB1 PRO 118 HD3 -0.27 0.14 0.17 -0.04 3.65 3.64 3dzhB1 CYS 119 H -0.01 0.12 0.21 -0.55 8.50 8.27 3dzhB1 CYS 119 HA -0.06 0.12 0.13 -0.75 4.58 4.02 3dzhB1 CYS 119 HB2 -0.05 0.17 0.22 -0.04 2.97 3.27 3dzhB1 CYS 119 HB3 -0.04 0.05 0.18 -0.04 2.97 3.12 3dzhB1 ASN 120 H 0.04 0.03 -0.34 -0.55 8.53 7.71 3dzhB1 ASN 120 HA 0.02 0.42 0.62 -0.75 4.76 5.07 3dzhB1 ASN 120 HB2 0.05 -0.03 0.20 -0.04 2.88 3.05 3dzhB1 ASN 120 HB3 0.03 -0.04 -0.00 -0.04 2.79 2.74 3dzhB1 ASN 120 HD21 0.07 -0.00 -0.03 -0.04 7.03 7.02 3dzhB1 ASN 120 HD22 0.06 -0.03 0.02 -0.04 7.74 7.75 3dzhB1 LYS 121 H 0.10 0.41 -0.40 -0.55 8.42 7.97 3dzhB1 LYS 121 HA 0.17 0.20 0.95 -0.75 4.32 4.89 3dzhB1 LYS 121 HB2 0.36 0.08 0.15 -0.04 1.87 2.42 3dzhB1 LYS 121 HB3 0.26 0.01 0.31 -0.04 1.79 2.33 3dzhB1 LYS 121 HG2 0.15 -0.20 -0.29 -0.04 1.46 1.08 3dzhB1 LYS 121 HG3 0.20 0.07 0.03 -0.04 1.46 1.72 3dzhB1 LYS 121 HD2 0.13 -0.04 -0.08 -0.04 1.69 1.66 3dzhB1 LYS 121 HD3 0.15 0.16 -0.03 -0.04 1.68 1.91 3dzhB1 LYS 121 HE2 0.10 -0.02 -0.10 -0.04 2.99 2.93 3dzhB1 LYS 121 HE3 0.11 -0.02 -0.04 -0.04 2.99 2.99 3dzhB1 ILE 122 H 0.08 0.27 -0.04 -0.55 8.25 8.01 3dzhB1 ILE 122 HA 0.22 0.24 0.77 -0.75 4.18 4.66 3dzhB1 ILE 122 HB -0.08 0.03 0.15 -0.04 1.89 1.95 3dzhB1 ILE 122 HG12 -0.13 0.01 -0.10 -0.04 1.49 1.23 3dzhB1 ILE 122 HG13 -0.05 -0.01 -0.16 -0.04 1.21 0.94 3dzhB1 ILE 122 HG23 -0.15 -0.02 -0.16 -0.04 0.93 0.56 3dzhB1 ILE 122 HD13 -0.53 -0.00 -0.05 -0.04 0.88 0.26 3dzhB1 LEU 123 H 0.29 0.71 0.25 -0.55 8.37 9.07 3dzhB1 LEU 123 HA -0.01 0.22 0.92 -0.75 4.35 4.73 3dzhB1 LEU 123 HB2 0.11 0.04 -0.09 -0.04 1.64 1.67 3dzhB1 LEU 123 HB3 0.24 -0.07 -0.06 -0.04 1.64 1.71 3dzhB1 LEU 123 HG 0.11 0.01 -0.29 -0.04 1.64 1.43 3dzhB1 LEU 123 HD13 -0.43 0.01 -0.16 -0.04 0.93 0.30 3dzhB1 LEU 123 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.83 3dzhB1 LEU 124 H -0.03 0.79 0.28 -0.55 8.37 8.86 3dzhB1 LEU 124 HA 0.06 0.07 0.91 -0.75 4.35 4.64 3dzhB1 LEU 124 HB2 -0.19 0.00 0.06 -0.04 1.64 1.47 3dzhB1 LEU 124 HB3 -0.06 -0.11 0.12 -0.04 1.64 1.55 3dzhB1 LEU 124 HG 0.04 0.09 -0.09 -0.04 1.64 1.64 3dzhB1 LEU 124 HD13 0.21 0.01 -0.10 -0.04 0.93 1.01 3dzhB1 LEU 124 HD23 0.21 0.02 -0.08 -0.04 0.89 1.00 3dzhB1 TRP 125 H -0.55 0.21 0.23 -0.55 7.97 7.31 3dzhB1 TRP 125 HA -0.22 0.28 0.69 -0.75 4.62 4.61 3dzhB1 TRP 125 HB2 -0.11 -0.10 -0.08 -0.04 3.23 2.90 3dzhB1 TRP 125 HB3 -0.09 0.14 -0.13 -0.04 3.23 3.11 3dzhB1 TRP 125 HD1 0.03 0.17 -0.17 -0.04 7.22 7.21 3dzhB1 TRP 125 HE1 0.06 -0.04 0.01 -0.04 10.20 10.19 3dzhB1 TRP 125 HE3 -0.11 -0.13 -0.49 -0.04 7.59 6.82 3dzhB1 TRP 125 HZ2 -0.17 0.09 0.00 -0.04 7.44 7.31 3dzhB1 TRP 125 HZ3 -0.15 -0.08 0.04 -0.04 7.13 6.90 3dzhB1 TRP 125 HH2 -0.26 0.08 0.02 -0.04 7.19 6.99 3dzhB1 SER 126 H 0.13 0.72 0.28 -0.55 8.46 9.04 3dzhB1 SER 126 HA 0.04 0.02 0.80 -0.75 4.49 4.60 3dzhB1 SER 126 HB2 -0.03 0.03 -0.01 -0.04 3.95 3.89 3dzhB1 SER 126 HB3 0.04 0.06 0.26 -0.04 3.93 4.25 3dzhB1 ARG 127 H 0.40 0.15 0.11 -0.55 8.46 8.57 3dzhB1 ARG 127 HA 0.15 0.03 0.38 -0.75 4.34 4.15 3dzhB1 ARG 127 HB2 0.05 0.15 -0.20 -0.04 1.90 1.86 3dzhB1 ARG 127 HB3 0.02 0.03 0.26 -0.04 1.80 2.07 3dzhB1 ARG 127 HG2 0.03 0.01 0.09 -0.04 1.67 1.75 3dzhB1 ARG 127 HG3 0.02 -0.05 -0.05 -0.04 1.67 1.55 3dzhB1 ARG 127 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.21 3dzhB1 ARG 127 HD3 -0.01 0.02 0.04 -0.04 3.22 3.24 3dzhB1 ILE 128 H 0.16 0.07 -0.48 -0.55 8.25 7.45 3dzhB1 ILE 128 HA -0.11 0.17 0.63 -0.75 4.18 4.12 3dzhB1 ILE 128 HB 0.00 0.11 -0.20 -0.04 1.89 1.76 3dzhB1 ILE 128 HG12 -0.03 -0.11 0.08 -0.04 1.49 1.38 3dzhB1 ILE 128 HG13 -0.05 -0.00 0.10 -0.04 1.21 1.22 3dzhB1 ILE 128 HG23 0.06 0.03 -0.26 -0.04 0.93 0.71 3dzhB1 ILE 128 HD13 0.01 0.03 -0.02 -0.04 0.88 0.85 3dzhB1 LYS 129 H -0.61 0.18 -0.06 -0.55 8.42 7.38 3dzhB1 LYS 129 HA -1.67 0.10 0.32 -0.75 4.32 2.33 3dzhB1 LYS 129 HB2 -2.40 0.07 0.05 -0.04 1.87 -0.44 3dzhB1 LYS 129 HB3 -2.53 -0.07 0.07 -0.04 1.79 -0.77 3dzhB1 LYS 129 HG2 -0.55 -0.03 -0.00 -0.04 1.46 0.83 3dzhB1 LYS 129 HG3 -0.67 0.08 -0.32 -0.04 1.46 0.52 3dzhB1 LYS 129 HD2 -0.49 0.02 -0.04 -0.04 1.69 1.14 3dzhB1 LYS 129 HD3 -0.38 -0.03 -0.00 -0.04 1.68 1.23 3dzhB1 LYS 129 HE2 -0.17 0.00 -0.06 -0.04 2.99 2.72 3dzhB1 LYS 129 HE3 -0.01 0.08 -0.08 -0.04 2.99 2.94 3dzhB1 ASP 130 H -0.35 0.09 -0.22 -0.55 8.40 7.37 3dzhB1 ASP 130 HA -0.19 0.15 0.28 -0.75 4.63 4.11 3dzhB1 ASP 130 HB2 -0.12 -0.04 0.04 -0.04 2.71 2.56 3dzhB1 ASP 130 HB3 -0.06 0.08 -0.06 -0.04 2.70 2.61 3dzhB1 LEU 131 H -0.13 0.09 -0.23 -0.55 8.37 7.55 3dzhB1 LEU 131 HA 0.03 0.11 0.38 -0.75 4.35 4.12 3dzhB1 LEU 131 HB2 0.01 -0.04 0.07 -0.04 1.64 1.65 3dzhB1 LEU 131 HB3 0.03 0.06 -0.01 -0.04 1.64 1.69 3dzhB1 LEU 131 HG 0.10 -0.00 0.00 -0.04 1.64 1.70 3dzhB1 LEU 131 HD13 0.17 0.00 -0.03 -0.04 0.93 1.03 3dzhB1 LEU 131 HD23 0.23 0.01 0.01 -0.04 0.89 1.10 3dzhB1 ALA 132 H -0.21 0.28 -0.29 -0.55 8.40 7.64 3dzhB1 ALA 132 HA 0.13 0.07 0.30 -0.75 4.34 4.08 3dzhB1 ALA 132 HB3 -0.16 0.01 0.01 -0.04 1.41 1.23 3dzhB1 HIS 133 H -0.12 0.48 -0.23 -0.55 8.41 7.99 3dzhB1 HIS 133 HA 0.07 0.04 0.36 -0.75 4.63 4.34 3dzhB1 HIS 133 HB2 -0.07 0.08 0.13 -0.04 3.26 3.36 3dzhB1 HIS 133 HB3 0.01 0.04 -0.05 -0.04 3.20 3.16 3dzhB1 HIS 133 HD2 0.05 -0.03 -0.21 -0.04 6.97 6.73 3dzhB1 HIS 133 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.58 3dzhB1 GLN 134 H 0.10 0.42 -0.15 -0.55 8.47 8.29 3dzhB1 GLN 134 HA 0.06 0.05 0.36 -0.75 4.36 4.08 3dzhB1 GLN 134 HB2 0.08 0.01 0.16 -0.04 2.15 2.36 3dzhB1 GLN 134 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.99 3dzhB1 GLN 134 HG2 0.03 0.00 0.01 -0.04 2.40 2.40 3dzhB1 GLN 134 HG3 0.04 0.12 0.07 -0.04 2.39 2.58 3dzhB1 GLN 134 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 3dzhB1 GLN 134 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3dzhB1 PHE 135 H 0.25 0.60 -0.25 -0.55 8.34 8.38 3dzhB1 PHE 135 HA -0.02 0.01 0.47 -0.75 4.62 4.33 3dzhB1 PHE 135 HB2 0.17 -0.05 0.06 -0.04 3.15 3.29 3dzhB1 PHE 135 HB3 0.16 0.12 0.14 -0.04 3.06 3.45 3dzhB1 PHE 135 HD2 0.02 0.01 -0.15 -0.04 7.28 7.12 3dzhB1 PHE 135 HE2 0.07 0.02 -0.08 -0.04 7.38 7.35 3dzhB1 PHE 135 HZ 0.26 0.02 -0.06 -0.04 7.32 7.50 3dzhB1 THR 136 H 0.30 0.45 -0.06 -0.55 8.28 8.42 3dzhB1 THR 136 HA -0.09 0.16 0.52 -0.75 4.39 4.23 3dzhB1 THR 136 HB 0.01 0.28 0.05 -0.04 4.32 4.62 3dzhB1 THR 136 HG23 0.31 -0.05 -0.16 -0.04 1.22 1.27 3dzhB1 GLN 137 H 0.02 0.35 -0.50 -0.55 8.47 7.79 3dzhB1 GLN 137 HA -0.02 0.07 0.61 -0.75 4.36 4.27 3dzhB1 GLN 137 HB2 -0.00 0.15 0.13 -0.04 2.15 2.39 3dzhB1 GLN 137 HB3 -0.02 -0.07 -0.05 -0.04 2.02 1.84 3dzhB1 GLN 137 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.37 3dzhB1 GLN 137 HG3 0.04 0.17 -0.04 -0.04 2.39 2.52 3dzhB1 GLN 137 HE21 0.03 -0.06 -0.07 -0.04 6.97 6.83 3dzhB1 GLN 137 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 3dzhB1 VAL 138 H -0.15 0.32 -0.23 -0.55 8.24 7.64 3dzhB1 VAL 138 HA -0.12 0.12 0.79 -0.75 4.13 4.17 3dzhB1 VAL 138 HB -0.28 0.04 0.17 -0.04 2.12 2.02 3dzhB1 VAL 138 HG13 -0.18 -0.03 -0.31 -0.04 0.97 0.41 3dzhB1 VAL 138 HG23 -0.10 -0.00 -0.02 -0.04 0.95 0.78 3dzhB1 GLN 139 H -0.46 0.60 0.13 -0.55 8.47 8.20 3dzhB1 GLN 139 HA -0.22 0.08 0.63 -0.75 4.36 4.09 3dzhB1 GLN 139 HB2 -0.85 0.01 0.11 -0.04 2.15 1.38 3dzhB1 GLN 139 HB3 -0.83 0.02 0.15 -0.04 2.02 1.32 3dzhB1 GLN 139 HG2 -0.01 -0.03 -0.00 -0.04 2.40 2.33 3dzhB1 GLN 139 HG3 -0.09 -0.11 -0.00 -0.04 2.39 2.14 3dzhB1 GLN 139 HE21 -0.04 0.03 0.01 -0.04 6.97 6.93 3dzhB1 GLN 139 HE22 -0.04 -0.08 -0.02 -0.04 7.69 7.51 3dzhB1 ARG 140 H -0.13 0.35 0.02 -0.55 8.46 8.15 3dzhB1 ARG 140 HA -0.16 0.37 0.10 -0.75 4.34 3.89 3dzhB1 ARG 140 HB2 -0.07 -0.05 0.08 -0.04 1.90 1.82 3dzhB1 ARG 140 HB3 -0.06 -0.04 0.14 -0.04 1.80 1.80 3dzhB1 ARG 140 HG2 -0.08 0.15 -0.19 -0.04 1.67 1.51 3dzhB1 ARG 140 HG3 -0.08 0.10 -0.07 -0.04 1.67 1.58 3dzhB1 ARG 140 HD2 -0.05 -0.07 0.06 -0.04 3.22 3.12 3dzhB1 ARG 140 HD3 -0.04 -0.07 0.06 -0.04 3.22 3.14 3dzhB1 ASP 141 H -0.13 -0.06 -1.17 -0.55 8.40 6.49 3dzhB1 ASP 141 HA -0.06 0.12 0.52 -0.75 4.63 4.46 3dzhB1 ASP 141 HB2 -0.03 -0.07 -0.02 -0.04 2.71 2.55 3dzhB1 ASP 141 HB3 0.01 0.01 -0.08 -0.04 2.70 2.60 3dzhB1 MET 142 H -0.27 0.50 -0.03 -0.55 8.47 8.11 3dzhB1 MET 142 HA 0.05 0.30 0.76 -0.75 4.52 4.88 3dzhB1 MET 142 HB2 0.15 0.08 0.06 -0.04 2.15 2.40 3dzhB1 MET 142 HB3 0.22 -0.08 -0.06 -0.04 2.03 2.07 3dzhB1 MET 142 HG2 0.16 0.09 -0.14 -0.04 2.63 2.70 3dzhB1 MET 142 HG3 0.12 -0.10 -0.19 -0.04 2.56 2.36 3dzhB1 MET 142 HE3 0.08 0.01 -0.24 -0.04 2.10 1.92 3dzhB1 PHE 143 H 0.32 0.59 0.34 -0.55 8.34 9.03 3dzhB1 PHE 143 HA 0.21 0.19 1.07 -0.75 4.62 5.34 3dzhB1 PHE 143 HB2 0.26 -0.01 0.04 -0.04 3.15 3.40 3dzhB1 PHE 143 HB3 0.27 -0.00 -0.09 -0.04 3.06 3.19 3dzhB1 PHE 143 HD2 0.13 0.06 -0.06 -0.04 7.28 7.37 3dzhB1 PHE 143 HE2 0.09 0.02 -0.03 -0.04 7.38 7.42 3dzhB1 PHE 143 HZ 0.08 -0.04 -0.02 -0.04 7.32 7.30 3dzhB1 THR 144 H 0.33 0.16 0.08 -0.55 8.28 8.31 3dzhB1 THR 144 HA 0.47 0.46 1.01 -0.75 4.39 5.58 3dzhB1 THR 144 HB 0.61 -0.14 0.13 -0.04 4.32 4.87 3dzhB1 THR 144 HG23 0.41 0.04 -0.13 -0.04 1.22 1.50 3dzhB1 LEU 145 H 0.17 0.16 0.16 -0.55 8.37 8.30 3dzhB1 LEU 145 HA -1.06 0.16 0.20 -0.75 4.35 2.90 3dzhB1 LEU 145 HB2 -0.60 0.08 0.09 -0.04 1.64 1.16 3dzhB1 LEU 145 HB3 0.01 -0.08 0.12 -0.04 1.64 1.65 3dzhB1 LEU 145 HG 0.19 -0.04 -0.22 -0.04 1.64 1.54 3dzhB1 LEU 145 HD13 -0.38 0.02 -0.04 -0.04 0.93 0.49 3dzhB1 LEU 145 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.97 3dzhB1 GLU 146 H 0.35 0.02 -0.27 -0.55 8.60 8.16 3dzhB1 GLU 146 HA 0.27 0.05 0.33 -0.75 4.29 4.18 3dzhB1 GLU 146 HB2 0.18 -0.03 -0.07 -0.04 2.09 2.13 3dzhB1 GLU 146 HB3 0.12 0.12 -0.00 -0.04 1.99 2.19 3dzhB1 GLU 146 HG2 0.40 0.00 -0.03 -0.04 2.34 2.67 3dzhB1 GLU 146 HG3 0.46 0.10 -0.13 -0.04 2.34 2.73 3dzhB1 ASP 147 H 0.20 0.41 -0.55 -0.55 8.40 7.90 3dzhB1 ASP 147 HA 0.26 0.18 0.78 -0.75 4.63 5.10 3dzhB1 ASP 147 HB2 0.40 0.07 0.04 -0.04 2.71 3.18 3dzhB1 ASP 147 HB3 0.35 0.09 0.11 -0.04 2.70 3.21 3dzhB1 THR 148 H 0.09 0.26 -0.27 -0.55 8.28 7.81 3dzhB1 THR 148 HA 0.04 0.22 0.72 -0.75 4.39 4.62 3dzhB1 THR 148 HB -0.03 -0.00 0.06 -0.04 4.32 4.31 3dzhB1 THR 148 HG23 0.06 0.04 -0.07 -0.04 1.22 1.21 3dzhB1 LEU 149 H -0.27 0.24 0.06 -0.55 8.37 7.86 3dzhB1 LEU 149 HA -1.50 0.11 0.21 -0.75 4.35 2.42 3dzhB1 LEU 149 HB2 -0.46 0.08 0.08 -0.04 1.64 1.30 3dzhB1 LEU 149 HB3 -0.22 0.06 0.14 -0.04 1.64 1.58 3dzhB1 LEU 149 HG -0.16 -0.06 -0.38 -0.04 1.64 1.01 3dzhB1 LEU 149 HD13 -0.26 -0.01 -0.01 -0.04 0.93 0.62 3dzhB1 LEU 149 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.76 3dzhB1 LEU 150 H -0.11 0.17 -0.12 -0.55 8.37 7.76 3dzhB1 LEU 150 HA -0.00 0.06 0.16 -0.75 4.35 3.82 3dzhB1 LEU 150 HB2 -0.08 -0.00 0.03 -0.04 1.64 1.55 3dzhB1 LEU 150 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 3dzhB1 LEU 150 HG -0.07 0.06 0.03 -0.04 1.64 1.62 3dzhB1 LEU 150 HD13 -0.10 0.02 -0.11 -0.04 0.93 0.70 3dzhB1 LEU 150 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 3dzhB1 GLY 151 H 0.03 0.15 -0.25 -0.55 8.43 7.81 3dzhB1 GLY 151 HA2 0.39 -0.04 0.33 -0.51 4.01 4.18 3dzhB1 GLY 151 HA3 0.29 0.14 0.11 -0.51 4.01 4.04 3dzhB1 TYR 152 H 0.19 0.71 -0.20 -0.55 8.29 8.43 3dzhB1 TYR 152 HA 0.14 -0.01 0.60 -0.75 4.56 4.54 3dzhB1 TYR 152 HB2 0.07 0.16 -0.04 -0.04 3.06 3.22 3dzhB1 TYR 152 HB3 -0.13 0.10 0.04 -0.04 2.98 2.95 3dzhB1 TYR 152 HD2 0.14 0.07 -0.15 -0.04 7.15 7.17 3dzhB1 TYR 152 HE2 0.14 -0.00 -0.00 -0.04 6.85 6.95 3dzhB1 LEU 153 H 0.15 0.54 -0.16 -0.55 8.37 8.35 3dzhB1 LEU 153 HA 0.10 -0.01 0.34 -0.75 4.35 4.03 3dzhB1 LEU 153 HB2 0.10 0.13 0.05 -0.04 1.64 1.88 3dzhB1 LEU 153 HB3 0.13 -0.11 -0.10 -0.04 1.64 1.52 3dzhB1 LEU 153 HG 0.05 0.33 -0.02 -0.04 1.64 1.95 3dzhB1 LEU 153 HD13 0.12 -0.04 -0.11 -0.04 0.93 0.86 3dzhB1 LEU 153 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.86 3dzhB1 ALA 154 H 0.16 0.29 -0.40 -0.55 8.40 7.91 3dzhB1 ALA 154 HA 0.06 0.09 0.47 -0.75 4.34 4.20 3dzhB1 ALA 154 HB3 -0.39 -0.02 -0.02 -0.04 1.41 0.93 3dzhB1 ASP 155 H 0.34 0.41 -0.17 -0.55 8.40 8.43 3dzhB1 ASP 155 HA 0.61 -0.13 0.35 -0.75 4.63 4.71 3dzhB1 ASP 155 HB2 0.32 0.22 0.18 -0.04 2.71 3.39 3dzhB1 ASP 155 HB3 0.13 0.08 0.07 -0.04 2.70 2.93 3dzhB1 ASP 156 H 0.27 0.04 0.21 -0.55 8.40 8.37 3dzhB1 ASP 156 HA 0.13 -0.08 0.33 -0.75 4.63 4.26 3dzhB1 ASP 156 HB2 0.10 0.29 -0.04 -0.04 2.71 3.02 3dzhB1 ASP 156 HB3 0.09 -0.04 0.20 -0.04 2.70 2.90 3dzhB1 LEU 157 H 0.42 0.53 -0.31 -0.55 8.37 8.47 3dzhB1 LEU 157 HA 0.24 0.13 0.88 -0.75 4.35 4.85 3dzhB1 LEU 157 HB2 0.59 0.08 -0.01 -0.04 1.64 2.25 3dzhB1 LEU 157 HB3 0.56 -0.08 0.04 -0.04 1.64 2.12 3dzhB1 LEU 157 HG 0.22 0.23 -0.33 -0.04 1.64 1.71 3dzhB1 LEU 157 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.96 3dzhB1 LEU 157 HD23 0.17 -0.01 -0.14 -0.04 0.89 0.88 3dzhB1 THR 158 H 0.18 0.16 0.25 -0.55 8.28 8.33 3dzhB1 THR 158 HA -0.22 0.13 0.75 -0.75 4.39 4.31 3dzhB1 THR 158 HB -0.01 0.10 -0.01 -0.04 4.32 4.36 3dzhB1 THR 158 HG23 -0.16 0.00 -0.31 -0.04 1.22 0.71 3dzhB1 TRP 159 H -0.84 0.24 0.12 -0.55 7.97 6.96 3dzhB1 TRP 159 HA -0.57 0.04 0.54 -0.75 4.62 3.88 3dzhB1 TRP 159 HB2 -1.21 0.00 0.03 -0.04 3.23 2.01 3dzhB1 TRP 159 HB3 -2.11 0.09 -0.11 -0.04 3.23 1.06 3dzhB1 TRP 159 HD1 -2.25 -0.01 -0.28 -0.04 7.22 4.63 3dzhB1 TRP 159 HE1 0.09 0.07 -0.19 -0.04 10.20 10.13 3dzhB1 TRP 159 HE3 -0.21 -0.07 -0.56 -0.04 7.59 6.71 3dzhB1 TRP 159 HZ2 -0.44 0.05 -0.04 -0.04 7.44 6.97 3dzhB1 TRP 159 HZ3 0.09 0.22 -0.09 -0.04 7.13 7.30 3dzhB1 TRP 159 HH2 -0.97 -0.01 -0.03 -0.04 7.19 6.13 3dzhB1 CYS 160 H -0.16 0.29 0.27 -0.55 8.50 8.36 3dzhB1 CYS 160 HA -0.15 0.07 0.18 -0.75 4.58 3.92 3dzhB1 CYS 160 HB2 -0.11 0.02 0.33 -0.04 2.97 3.17 3dzhB1 CYS 160 HB3 -0.28 0.10 0.39 -0.04 2.97 3.14 3dzhB1 GLY 161 H 0.25 0.21 0.12 -0.55 8.43 8.46 3dzhB1 GLY 161 HA2 0.17 0.13 1.08 -0.51 4.01 4.89 3dzhB1 GLY 161 HA3 0.21 0.07 0.41 -0.51 4.01 4.18 3dzhB1 GLU 162 H 0.07 0.23 0.32 -0.55 8.60 8.68 3dzhB1 GLU 162 HA 0.13 0.10 0.81 -0.75 4.29 4.57 3dzhB1 GLU 162 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 3dzhB1 GLU 162 HB3 -0.03 -0.12 0.01 -0.04 1.99 1.81 3dzhB1 GLU 162 HG2 0.08 0.04 -0.10 -0.04 2.34 2.32 3dzhB1 GLU 162 HG3 0.08 -0.07 -0.69 -0.04 2.34 1.62 3dzhB1 PHE 163 H 0.32 0.14 0.09 -0.55 8.34 8.33 3dzhB1 PHE 163 HA 0.06 0.05 -0.23 -0.75 4.62 3.75 3dzhB1 PHE 163 HB2 0.11 0.08 -0.03 -0.04 3.15 3.27 3dzhB1 PHE 163 HB3 0.20 -0.10 -0.01 -0.04 3.06 3.11 3dzhB1 PHE 163 HD2 0.09 -0.01 -0.03 -0.04 7.28 7.29 3dzhB1 PHE 163 HE2 0.06 0.02 -0.02 -0.04 7.38 7.39 3dzhB1 PHE 163 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 3dzhB1 ASP 164 H -0.46 -0.04 -0.24 -0.55 8.40 7.12 3dzhB1 ASP 164 HA -0.41 0.32 0.79 -0.75 4.63 4.57 3dzhB1 ASP 164 HB2 -0.36 0.03 0.14 -0.04 2.71 2.47 3dzhB1 ASP 164 HB3 -1.13 0.02 0.02 -0.04 2.70 1.58 3dzhB1 THR 165 H -0.10 0.35 -0.31 -0.55 8.28 7.68 3dzhB1 THR 165 HA -0.06 0.25 0.88 -0.75 4.39 4.71 3dzhB1 THR 165 HB -0.04 -0.03 0.08 -0.04 4.32 4.29 3dzhB1 THR 165 HG23 -0.10 0.02 -0.29 -0.04 1.22 0.81 3dzhB1 SER 166 H -0.02 0.18 0.12 -0.55 8.46 8.19 3dzhB1 SER 166 HA -0.04 0.22 0.72 -0.75 4.49 4.63 3dzhB1 SER 166 HB2 -0.02 0.01 0.18 -0.04 3.95 4.08 3dzhB1 SER 166 HB3 -0.03 0.06 0.04 -0.04 3.93 3.96 3dzhB1 LYS 167 H -0.00 0.01 -0.37 -0.55 8.42 7.50 3dzhB1 LYS 167 HA 0.06 0.13 0.61 -0.75 4.32 4.36 3dzhB1 LYS 167 HB2 0.03 -0.05 -0.02 -0.04 1.87 1.78 3dzhB1 LYS 167 HB3 0.07 0.14 -0.03 -0.04 1.79 1.93 3dzhB1 LYS 167 HG2 0.05 0.05 -0.03 -0.04 1.46 1.49 3dzhB1 LYS 167 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.31 3dzhB1 LYS 167 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3dzhB1 LYS 167 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 3dzhB1 LYS 167 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 3dzhB1 LYS 167 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3dzhB1 ILE 168 H 0.10 0.10 0.21 -0.55 8.25 8.11 3dzhB1 ILE 168 HA 0.08 0.17 0.85 -0.75 4.18 4.53 3dzhB1 ILE 168 HB -0.08 -0.05 0.17 -0.04 1.89 1.89 3dzhB1 ILE 168 HG12 0.30 0.06 0.02 -0.04 1.49 1.82 3dzhB1 ILE 168 HG13 0.15 0.01 0.04 -0.04 1.21 1.37 3dzhB1 ILE 168 HG23 -0.63 -0.01 -0.12 -0.04 0.93 0.14 3dzhB1 ILE 168 HD13 0.47 -0.01 0.03 -0.04 0.88 1.33 3dzhB1 ASN 169 H -0.01 0.69 0.34 -0.55 8.53 9.01 3dzhB1 ASN 169 HA 0.03 0.09 0.88 -0.75 4.76 5.01 3dzhB1 ASN 169 HB2 0.10 0.05 -0.02 -0.04 2.88 2.96 3dzhB1 ASN 169 HB3 0.07 0.04 0.18 -0.04 2.79 3.04 3dzhB1 ASN 169 HD21 0.13 -0.14 0.05 -0.04 7.03 7.03 3dzhB1 ASN 169 HD22 0.27 0.07 0.04 -0.04 7.74 8.07 3dzhB1 TYR 170 H 0.19 0.24 0.10 -0.55 8.29 8.28 3dzhB1 TYR 170 HA 0.06 0.14 0.76 -0.75 4.56 4.76 3dzhB1 TYR 170 HB2 0.05 0.01 0.03 -0.04 3.06 3.10 3dzhB1 TYR 170 HB3 0.05 0.05 0.06 -0.04 2.98 3.10 3dzhB1 TYR 170 HD2 0.07 0.19 -0.09 -0.04 7.15 7.29 3dzhB1 TYR 170 HE2 0.12 -0.01 0.03 -0.04 6.85 6.94 3dzhB1 GLN 171 H 0.12 -0.02 -0.13 -0.55 8.47 7.90 3dzhB1 GLN 171 HA 0.10 0.26 0.99 -0.75 4.36 4.95 3dzhB1 GLN 171 HB2 0.06 -0.07 0.13 -0.04 2.15 2.23 3dzhB1 GLN 171 HB3 0.05 0.04 -0.00 -0.04 2.02 2.07 3dzhB1 GLN 171 HG2 0.08 0.05 -0.01 -0.04 2.40 2.48 3dzhB1 GLN 171 HG3 0.07 -0.05 0.00 -0.04 2.39 2.37 3dzhB1 GLN 171 HE21 0.02 0.10 0.01 -0.04 6.97 7.06 3dzhB1 GLN 171 HE22 0.03 -0.06 0.00 -0.04 7.69 7.63 3dzhB1 SER 172 H 0.12 0.20 0.03 -0.55 8.46 8.27 3dzhB1 SER 172 HA 0.11 0.19 0.21 -0.75 4.49 4.24 3dzhB1 SER 172 HB2 0.20 0.16 -0.14 -0.04 3.95 4.13 3dzhB1 SER 172 HB3 0.10 0.15 -0.23 -0.04 3.93 3.91 3dzhB1 CYS 173 H 0.11 0.62 -0.32 -0.55 8.50 8.35 3dzhB1 CYS 173 HA -0.06 0.11 0.54 -0.75 4.58 4.43 3dzhB1 CYS 173 HB2 -0.10 0.35 -0.11 -0.04 2.97 3.07 3dzhB1 CYS 173 HB3 -0.24 -0.00 -0.03 -0.04 2.97 2.66 3dzhB1 PRO 174 HA -0.14 -0.13 0.30 -0.51 4.44 3.97 3dzhB1 PRO 174 HB2 -0.36 0.03 0.05 -0.04 2.28 1.96 3dzhB1 PRO 174 HB3 -0.50 0.01 0.04 -0.04 2.02 1.53 3dzhB1 PRO 174 HG2 -0.87 0.25 -0.02 -0.04 2.03 1.35 3dzhB1 PRO 174 HG3 -2.50 0.02 -0.02 -0.04 2.03 -0.51 3dzhB1 PRO 174 HD2 -0.51 0.11 0.23 -0.04 3.68 3.47 3dzhB1 PRO 174 HD3 -1.02 0.14 0.20 -0.04 3.65 2.93 3dzhB1 ASP 175 H 0.05 -0.00 0.25 -0.55 8.40 8.16 3dzhB1 ASP 175 HA 0.05 0.19 0.86 -0.75 4.63 4.97 3dzhB1 ASP 175 HB2 0.07 0.15 0.03 -0.04 2.71 2.92 3dzhB1 ASP 175 HB3 0.08 -0.07 0.17 -0.04 2.70 2.83 3dzhB1 TRP 176 H 0.24 0.19 0.15 -0.55 7.97 8.01 3dzhB1 TRP 176 HA -0.07 0.33 0.22 -0.75 4.62 4.35 3dzhB1 TRP 176 HB2 -0.05 0.02 0.16 -0.04 3.23 3.31 3dzhB1 TRP 176 HB3 -0.03 -0.07 0.10 -0.04 3.23 3.19 3dzhB1 TRP 176 HD1 -0.03 0.06 0.15 -0.04 7.22 7.36 3dzhB1 TRP 176 HE1 -0.02 0.05 0.01 -0.04 10.20 10.21 3dzhB1 TRP 176 HE3 -0.02 -0.08 -0.33 -0.04 7.59 7.12 3dzhB1 TRP 176 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.40 3dzhB1 TRP 176 HZ3 -0.02 -0.01 -0.07 -0.04 7.13 6.99 3dzhB1 TRP 176 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.11 3dzhB1 ARG 177 H 0.28 -0.04 -0.25 -0.55 8.46 7.90 3dzhB1 ARG 177 HA -0.22 0.21 0.64 -0.75 4.34 4.22 3dzhB1 ARG 177 HB2 0.44 -0.02 0.00 -0.04 1.90 2.29 3dzhB1 ARG 177 HB3 0.17 -0.08 0.03 -0.04 1.80 1.88 3dzhB1 ARG 177 HG2 0.05 0.05 -0.32 -0.04 1.67 1.41 3dzhB1 ARG 177 HG3 0.08 0.04 -0.01 -0.04 1.67 1.74 3dzhB1 ARG 177 HD2 0.12 -0.03 -0.04 -0.04 3.22 3.22 3dzhB1 ARG 177 HD3 0.08 0.03 -0.06 -0.04 3.22 3.23 3dzhB1 LYS 178 H 0.07 -0.10 -0.12 -0.55 8.42 7.70 3dzhB1 LYS 178 HA 0.01 0.21 0.48 -0.75 4.32 4.26 3dzhB1 LYS 178 HB2 0.07 -0.14 0.07 -0.04 1.87 1.83 3dzhB1 LYS 178 HB3 0.06 0.06 -0.00 -0.04 1.79 1.87 3dzhB1 LYS 178 HG2 0.04 0.07 -0.00 -0.04 1.46 1.53 3dzhB1 LYS 178 HG3 0.06 -0.08 -0.02 -0.04 1.46 1.39 3dzhB1 LYS 178 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 3dzhB1 LYS 178 HD3 0.06 0.03 0.00 -0.04 1.68 1.73 3dzhB1 LYS 178 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 3dzhB1 LYS 178 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 3dzhB1 ASP 179 H 0.00 0.40 -0.17 -0.55 8.40 8.08 3dzhB1 ASP 179 HA 0.10 0.22 0.88 -0.75 4.63 5.08 3dzhB1 ASP 179 HB2 -0.03 0.02 0.26 -0.04 2.71 2.91 3dzhB1 ASP 179 HB3 0.08 0.05 0.06 -0.04 2.70 2.85 3dzhB1 CYS 180 H -0.12 0.34 0.05 -0.55 8.50 8.22 3dzhB1 CYS 180 HA -0.20 0.12 0.61 -0.75 4.58 4.36 3dzhB1 CYS 180 HB2 -0.11 0.01 0.08 -0.04 2.97 2.90 3dzhB1 CYS 180 HB3 -0.07 0.18 -0.31 -0.04 2.97 2.73 3dzhB1 SER 181 H -0.31 0.18 0.16 -0.55 8.46 7.94 3dzhB1 SER 181 HA -0.34 0.12 0.90 -0.75 4.49 4.41 3dzhB1 SER 181 HB2 -0.22 -0.03 0.06 -0.04 3.95 3.72 3dzhB1 SER 181 HB3 -1.34 0.11 0.11 -0.04 3.93 2.77 3dzhB1 ASN 182 H -0.09 0.14 -0.08 -0.55 8.53 7.95 3dzhB1 ASN 182 HA 0.05 0.14 0.75 -0.75 4.76 4.95 3dzhB1 ASN 182 HB2 -0.02 0.22 0.08 -0.04 2.88 3.12 3dzhB1 ASN 182 HB3 0.02 0.28 0.07 -0.04 2.79 3.12 3dzhB1 ASN 182 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.95 3dzhB1 ASN 182 HD22 -0.03 0.08 0.06 -0.04 7.74 7.81 3dzhB1 ASN 183 H 0.03 0.29 -0.37 -0.55 8.53 7.93 3dzhB1 ASN 183 HA -0.10 0.56 0.72 -0.75 4.76 5.19 3dzhB1 ASN 183 HB2 -0.25 0.00 0.19 -0.04 2.88 2.79 3dzhB1 ASN 183 HB3 -0.21 0.07 0.00 -0.04 2.79 2.61 3dzhB1 ASN 183 HD21 0.21 -0.14 0.08 -0.04 7.03 7.14 3dzhB1 ASN 183 HD22 -0.02 0.49 0.08 -0.04 7.74 8.25 3dzhB1 PRO 184 HA 0.24 0.09 0.10 -0.51 4.44 4.37 3dzhB1 PRO 184 HB2 -0.67 0.21 0.13 -0.04 2.28 1.90 3dzhB1 PRO 184 HB3 0.13 0.04 -0.02 -0.04 2.02 2.13 3dzhB1 PRO 184 HG2 -0.06 -0.10 0.20 -0.04 2.03 2.03 3dzhB1 PRO 184 HG3 0.11 0.11 0.08 -0.04 2.03 2.28 3dzhB1 PRO 184 HD2 -0.27 0.11 0.35 -0.04 3.68 3.83 3dzhB1 PRO 184 HD3 -0.13 0.30 0.42 -0.04 3.65 4.20 3dzhB1 VAL 185 H -0.52 0.16 -0.02 -0.55 8.24 7.31 3dzhB1 VAL 185 HA -1.01 0.13 0.49 -0.75 4.13 2.99 3dzhB1 VAL 185 HB -0.35 -0.03 0.14 -0.04 2.12 1.83 3dzhB1 VAL 185 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.85 3dzhB1 VAL 185 HG23 -1.57 0.09 0.14 -0.04 0.95 -0.44 3dzhB1 SER 186 H -0.04 0.10 -0.11 -0.55 8.46 7.87 3dzhB1 SER 186 HA 0.18 0.01 0.41 -0.75 4.49 4.33 3dzhB1 SER 186 HB2 0.21 0.10 0.14 -0.04 3.95 4.36 3dzhB1 SER 186 HB3 0.29 0.03 0.03 -0.04 3.93 4.23 3dzhB1 VAL 187 H 0.11 0.62 -0.16 -0.55 8.24 8.27 3dzhB1 VAL 187 HA 0.11 0.03 0.56 -0.75 4.13 4.07 3dzhB1 VAL 187 HB 0.29 0.10 -0.20 -0.04 2.12 2.27 3dzhB1 VAL 187 HG13 0.21 -0.03 -0.45 -0.04 0.97 0.66 3dzhB1 VAL 187 HG23 0.11 0.05 -0.18 -0.04 0.95 0.89 3dzhB1 PHE 188 H 0.11 0.48 -0.31 -0.55 8.34 8.07 3dzhB1 PHE 188 HA -0.92 0.01 0.39 -0.75 4.62 3.34 3dzhB1 PHE 188 HB2 -0.42 0.07 0.11 -0.04 3.15 2.87 3dzhB1 PHE 188 HB3 -0.24 0.11 0.23 -0.04 3.06 3.12 3dzhB1 PHE 188 HD2 -1.59 0.01 -0.10 -0.04 7.28 5.56 3dzhB1 PHE 188 HE2 -1.45 -0.01 -0.11 -0.04 7.38 5.77 3dzhB1 PHE 188 HZ -0.49 0.10 -0.19 -0.04 7.32 6.69 3dzhB1 TRP 189 H 0.14 0.53 -0.09 -0.55 7.97 8.00 3dzhB1 TRP 189 HA -0.13 -0.00 0.31 -0.75 4.62 4.05 3dzhB1 TRP 189 HB2 0.01 0.09 0.10 -0.04 3.23 3.39 3dzhB1 TRP 189 HB3 -0.02 -0.10 -0.03 -0.04 3.23 3.03 3dzhB1 TRP 189 HD1 0.04 0.04 -0.03 -0.04 7.22 7.24 3dzhB1 TRP 189 HE1 0.18 0.09 0.00 -0.04 10.20 10.43 3dzhB1 TRP 189 HE3 0.03 -0.06 -0.01 -0.04 7.59 7.51 3dzhB1 TRP 189 HZ2 0.32 0.13 -0.39 -0.04 7.44 7.47 3dzhB1 TRP 189 HZ3 0.17 -0.04 -0.09 -0.04 7.13 7.13 3dzhB1 TRP 189 HH2 0.30 0.19 -0.02 -0.04 7.19 7.62 3dzhB1 LYS 190 H 0.11 0.56 -0.23 -0.55 8.42 8.31 3dzhB1 LYS 190 HA 0.04 -0.02 0.57 -0.75 4.32 4.16 3dzhB1 LYS 190 HB2 0.08 0.01 0.11 -0.04 1.87 2.03 3dzhB1 LYS 190 HB3 0.05 0.09 0.14 -0.04 1.79 2.03 3dzhB1 LYS 190 HG2 0.02 -0.00 -0.15 -0.04 1.46 1.29 3dzhB1 LYS 190 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 3dzhB1 LYS 190 HD2 0.09 0.01 -0.02 -0.04 1.69 1.72 3dzhB1 LYS 190 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.62 3dzhB1 LYS 190 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3dzhB1 LYS 190 HE3 0.05 0.02 -0.03 -0.04 2.99 3.00 3dzhB1 THR 191 H -0.14 0.55 -0.26 -0.55 8.28 7.88 3dzhB1 THR 191 HA -0.05 0.02 0.24 -0.75 4.39 3.85 3dzhB1 THR 191 HB -0.33 0.07 0.18 -0.04 4.32 4.20 3dzhB1 THR 191 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 3dzhB1 VAL 192 H -0.45 0.66 0.01 -0.55 8.24 7.91 3dzhB1 VAL 192 HA -0.20 0.07 0.29 -0.75 4.13 3.53 3dzhB1 VAL 192 HB -0.32 -0.05 -0.02 -0.04 2.12 1.70 3dzhB1 VAL 192 HG13 -1.01 0.04 -0.02 -0.04 0.97 -0.07 3dzhB1 VAL 192 HG23 -0.49 0.03 -0.07 -0.04 0.95 0.38 3dzhB1 SER 193 H -0.03 0.60 -0.21 -0.55 8.46 8.27 3dzhB1 SER 193 HA 0.10 -0.06 0.40 -0.75 4.49 4.17 3dzhB1 SER 193 HB2 0.04 0.26 0.22 -0.04 3.95 4.43 3dzhB1 SER 193 HB3 0.03 -0.08 -0.11 -0.04 3.93 3.73 3dzhB1 ARG 194 H -0.00 0.50 -0.28 -0.55 8.46 8.12 3dzhB1 ARG 194 HA 0.02 0.06 0.37 -0.75 4.34 4.03 3dzhB1 ARG 194 HB2 0.01 0.02 0.10 -0.04 1.90 1.98 3dzhB1 ARG 194 HB3 -0.01 0.14 0.16 -0.04 1.80 2.05 3dzhB1 ARG 194 HG2 0.00 -0.00 -0.37 -0.04 1.67 1.26 3dzhB1 ARG 194 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 3dzhB1 ARG 194 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 3dzhB1 ARG 194 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 3dzhB1 ARG 195 H 0.00 0.47 -0.09 -0.55 8.46 8.29 3dzhB1 ARG 195 HA 0.01 0.05 0.44 -0.75 4.34 4.09 3dzhB1 ARG 195 HB2 -0.02 0.01 0.10 -0.04 1.90 1.95 3dzhB1 ARG 195 HB3 0.01 0.07 0.08 -0.04 1.80 1.92 3dzhB1 ARG 195 HG2 0.03 0.02 -0.10 -0.04 1.67 1.58 3dzhB1 ARG 195 HG3 0.01 -0.01 0.06 -0.04 1.67 1.68 3dzhB1 ARG 195 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 3dzhB1 ARG 195 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 3dzhB1 PHE 196 H 0.18 0.37 -0.36 -0.55 8.34 7.98 3dzhB1 PHE 196 HA 0.00 0.04 0.33 -0.75 4.62 4.24 3dzhB1 PHE 196 HB2 0.02 0.07 0.10 -0.04 3.15 3.29 3dzhB1 PHE 196 HB3 0.02 0.04 0.12 -0.04 3.06 3.20 3dzhB1 PHE 196 HD2 0.03 0.01 -0.06 -0.04 7.28 7.23 3dzhB1 PHE 196 HE2 0.09 -0.00 -0.13 -0.04 7.38 7.30 3dzhB1 PHE 196 HZ 0.19 0.15 -0.36 -0.04 7.32 7.26 3dzhB1 ALA 197 H 0.13 0.55 -0.08 -0.55 8.40 8.45 3dzhB1 ALA 197 HA -0.08 -0.05 0.48 -0.75 4.34 3.94 3dzhB1 ALA 197 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 3dzhB1 GLU 198 H 0.00 0.55 -0.16 -0.55 8.60 8.45 3dzhB1 GLU 198 HA -0.02 0.26 0.50 -0.75 4.29 4.27 3dzhB1 GLU 198 HB2 -0.00 0.06 0.17 -0.04 2.09 2.27 3dzhB1 GLU 198 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.89 3dzhB1 GLU 198 HG2 -0.01 0.02 0.10 -0.04 2.34 2.41 3dzhB1 GLU 198 HG3 0.00 0.15 0.12 -0.04 2.34 2.57 3dzhB1 ALA 199 H -0.06 0.30 -0.41 -0.55 8.40 7.69 3dzhB1 ALA 199 HA -0.04 0.08 0.67 -0.75 4.34 4.29 3dzhB1 ALA 199 HB3 -0.06 -0.02 0.12 -0.04 1.41 1.41 3dzhB1 ALA 200 H -0.12 0.33 -0.26 -0.55 8.40 7.79 3dzhB1 ALA 200 HA -0.13 0.04 0.44 -0.75 4.34 3.94 3dzhB1 ALA 200 HB3 -0.14 -0.01 0.09 -0.04 1.41 1.30 3dzhB1 CYS 201 H -0.05 0.66 0.27 -0.55 8.50 8.84 3dzhB1 CYS 201 HA -0.03 0.11 0.35 -0.75 4.58 4.26 3dzhB1 CYS 201 HB2 -0.02 0.08 0.14 -0.04 2.97 3.13 3dzhB1 CYS 201 HB3 -0.03 0.12 -0.32 -0.04 2.97 2.69 3dzhB1 ASP 202 H -0.02 0.76 0.36 -0.55 8.40 8.95 3dzhB1 ASP 202 HA -0.01 -0.02 0.46 -0.75 4.63 4.30 3dzhB1 ASP 202 HB2 0.01 0.14 0.10 -0.04 2.71 2.92 3dzhB1 ASP 202 HB3 0.01 -0.05 0.22 -0.04 2.70 2.84 3dzhB1 VAL 203 H -0.00 0.14 0.28 -0.55 8.24 8.11 3dzhB1 VAL 203 HA -0.11 0.22 1.03 -0.75 4.13 4.52 3dzhB1 VAL 203 HB -0.02 0.03 0.17 -0.04 2.12 2.27 3dzhB1 VAL 203 HG13 -0.37 -0.01 -0.18 -0.04 0.97 0.37 3dzhB1 VAL 203 HG23 -0.02 -0.03 -0.03 -0.04 0.95 0.84 3dzhB1 VAL 204 H -0.16 0.65 0.33 -0.55 8.24 8.51 3dzhB1 VAL 204 HA -0.07 0.20 0.83 -0.75 4.13 4.33 3dzhB1 VAL 204 HB -0.08 -0.06 0.11 -0.04 2.12 2.05 3dzhB1 VAL 204 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.77 3dzhB1 VAL 204 HG23 -0.06 0.03 -0.18 -0.04 0.95 0.70 3dzhB1 HIS 205 H -0.05 0.56 0.30 -0.55 8.41 8.67 3dzhB1 HIS 205 HA -0.45 0.32 0.97 -0.75 4.63 4.72 3dzhB1 HIS 205 HB2 -0.53 0.04 0.14 -0.04 3.26 2.88 3dzhB1 HIS 205 HB3 -1.45 -0.07 0.01 -0.04 3.20 1.64 3dzhB1 HIS 205 HD2 -0.08 0.16 -0.13 -0.04 6.97 6.87 3dzhB1 HIS 205 HE1 0.22 -0.04 -0.11 -0.04 7.75 7.77 3dzhB1 VAL 206 H -0.43 0.57 0.29 -0.55 8.24 8.12 3dzhB1 VAL 206 HA -0.28 0.26 0.72 -0.75 4.13 4.08 3dzhB1 VAL 206 HB -0.42 0.06 -0.19 -0.04 2.12 1.53 3dzhB1 VAL 206 HG13 -0.23 -0.01 -0.18 -0.04 0.97 0.51 3dzhB1 VAL 206 HG23 -1.02 -0.04 -0.42 -0.04 0.95 -0.57 3dzhB1 MET 207 H -0.11 0.62 0.29 -0.55 8.47 8.72 3dzhB1 MET 207 HA -0.02 0.25 1.05 -0.75 4.52 5.05 3dzhB1 MET 207 HB2 0.07 -0.08 0.14 -0.04 2.15 2.24 3dzhB1 MET 207 HB3 0.06 -0.01 -0.02 -0.04 2.03 2.02 3dzhB1 MET 207 HG2 0.27 0.04 0.01 -0.04 2.63 2.90 3dzhB1 MET 207 HG3 -0.04 0.05 -0.05 -0.04 2.56 2.48 3dzhB1 MET 207 HE3 0.21 0.03 -0.10 -0.04 2.10 2.20 3dzhB1 LEU 208 H 0.01 0.66 0.38 -0.55 8.37 8.87 3dzhB1 LEU 208 HA 0.01 0.17 0.98 -0.75 4.35 4.75 3dzhB1 LEU 208 HB2 0.02 -0.07 -0.09 -0.04 1.64 1.47 3dzhB1 LEU 208 HB3 0.04 0.14 -0.09 -0.04 1.64 1.69 3dzhB1 LEU 208 HG -0.09 -0.00 -0.44 -0.04 1.64 1.06 3dzhB1 LEU 208 HD13 0.11 -0.01 -0.23 -0.04 0.93 0.76 3dzhB1 LEU 208 HD23 -0.02 0.06 -0.09 -0.04 0.89 0.80 3dzhB1 ASP 209 H 0.03 0.32 0.19 -0.55 8.40 8.39 3dzhB1 ASP 209 HA -0.01 0.13 0.87 -0.75 4.63 4.88 3dzhB1 ASP 209 HB2 0.01 0.09 0.01 -0.04 2.71 2.78 3dzhB1 ASP 209 HB3 0.01 -0.01 0.20 -0.04 2.70 2.87 3dzhB1 GLY 210 H -0.05 0.71 0.31 -0.55 8.43 8.85 3dzhB1 GLY 210 HA2 -0.07 0.03 0.21 -0.51 4.01 3.67 3dzhB1 GLY 210 HA3 -0.17 0.04 0.15 -0.51 4.01 3.52 3dzhB1 SER 211 H -0.04 0.08 -0.37 -0.55 8.46 7.59 3dzhB1 SER 211 HA -0.03 0.18 0.73 -0.75 4.49 4.61 3dzhB1 SER 211 HB2 -0.01 0.07 0.08 -0.04 3.95 4.05 3dzhB1 SER 211 HB3 -0.01 -0.11 -0.11 -0.04 3.93 3.65 3dzhB1 ARG 212 H -0.02 0.32 -0.24 -0.55 8.46 7.96 3dzhB1 ARG 212 HA -0.01 0.15 0.72 -0.75 4.34 4.45 3dzhB1 ARG 212 HB2 -0.00 0.16 -0.10 -0.04 1.90 1.92 3dzhB1 ARG 212 HB3 -0.01 -0.17 -0.15 -0.04 1.80 1.43 3dzhB1 ARG 212 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 3dzhB1 ARG 212 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 3dzhB1 ARG 212 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 3dzhB1 ARG 212 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24 3dzhB1 SER 213 H -0.01 0.19 0.08 -0.55 8.46 8.17 3dzhB1 SER 213 HA -0.00 0.15 0.38 -0.75 4.49 4.26 3dzhB1 SER 213 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 3dzhB1 SER 213 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 3dzhB1 LYS 214 H -0.01 0.02 -0.84 -0.55 8.42 7.04 3dzhB1 LYS 214 HA 0.00 0.15 0.66 -0.75 4.32 4.38 3dzhB1 LYS 214 HB2 -0.02 -0.07 -0.10 -0.04 1.87 1.64 3dzhB1 LYS 214 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.69 3dzhB1 LYS 214 HG2 -0.02 0.06 0.06 -0.04 1.46 1.52 3dzhB1 LYS 214 HG3 -0.02 0.06 -0.07 -0.04 1.46 1.40 3dzhB1 LYS 214 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.57 3dzhB1 LYS 214 HD3 -0.09 -0.13 0.03 -0.04 1.68 1.45 3dzhB1 LYS 214 HE2 -0.04 0.05 0.03 -0.04 2.99 2.99 3dzhB1 LYS 214 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 3dzhB1 ILE 215 H 0.03 0.13 -0.10 -0.55 8.25 7.77 3dzhB1 ILE 215 HA 0.03 0.15 0.06 -0.75 4.18 3.66 3dzhB1 ILE 215 HB 0.07 -0.13 -0.04 -0.04 1.89 1.75 3dzhB1 ILE 215 HG12 -0.01 0.12 -0.00 -0.04 1.49 1.56 3dzhB1 ILE 215 HG13 0.01 -0.00 0.00 -0.04 1.21 1.18 3dzhB1 ILE 215 HG23 0.04 0.01 -0.38 -0.04 0.93 0.55 3dzhB1 ILE 215 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.80 3dzhB1 PHE 216 H 0.19 0.00 -0.16 -0.55 8.34 7.82 3dzhB1 PHE 216 HA 0.07 0.15 0.77 -0.75 4.62 4.85 3dzhB1 PHE 216 HB2 0.06 0.01 -0.07 -0.04 3.15 3.12 3dzhB1 PHE 216 HB3 0.01 0.05 -0.10 -0.04 3.06 2.99 3dzhB1 PHE 216 HD2 0.14 -0.01 -0.09 -0.04 7.28 7.29 3dzhB1 PHE 216 HE2 -0.13 0.01 -0.17 -0.04 7.38 7.04 3dzhB1 PHE 216 HZ -0.16 0.18 -0.08 -0.04 7.32 7.22 3dzhB1 ASP 217 H -0.52 0.22 0.04 -0.55 8.40 7.58 3dzhB1 ASP 217 HA -0.31 0.18 0.78 -0.75 4.63 4.53 3dzhB1 ASP 217 HB2 -0.13 0.24 -0.10 -0.04 2.71 2.67 3dzhB1 ASP 217 HB3 -0.18 -0.08 0.11 -0.04 2.70 2.51 3dzhB1 LYS 218 H -0.30 0.25 0.08 -0.55 8.42 7.89 3dzhB1 LYS 218 HA -0.48 0.12 0.15 -0.75 4.32 3.36 3dzhB1 LYS 218 HB2 -0.11 -0.03 0.06 -0.04 1.87 1.75 3dzhB1 LYS 218 HB3 -0.05 0.09 -0.04 -0.04 1.79 1.76 3dzhB1 LYS 218 HG2 0.15 0.13 -0.02 -0.04 1.46 1.67 3dzhB1 LYS 218 HG3 0.08 -0.06 -0.09 -0.04 1.46 1.34 3dzhB1 LYS 218 HD2 0.07 0.06 -0.02 -0.04 1.69 1.77 3dzhB1 LYS 218 HD3 0.13 0.03 -0.04 -0.04 1.68 1.75 3dzhB1 LYS 218 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 3dzhB1 LYS 218 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 3dzhB1 ASP 219 H -0.20 -0.04 -0.51 -0.55 8.40 7.11 3dzhB1 ASP 219 HA -0.09 0.25 0.52 -0.75 4.63 4.55 3dzhB1 ASP 219 HB2 -0.13 -0.07 -0.04 -0.04 2.71 2.43 3dzhB1 ASP 219 HB3 -0.18 0.02 -0.00 -0.04 2.70 2.49 3dzhB1 SER 220 H -0.19 0.22 -0.20 -0.55 8.46 7.74 3dzhB1 SER 220 HA -0.20 0.15 0.45 -0.75 4.49 4.14 3dzhB1 SER 220 HB2 -0.10 -0.07 0.21 -0.04 3.95 3.95 3dzhB1 SER 220 HB3 -0.11 0.07 0.13 -0.04 3.93 3.97 3dzhB1 THR 221 H -0.21 0.14 0.19 -0.55 8.28 7.86 3dzhB1 THR 221 HA -0.11 0.18 0.47 -0.75 4.39 4.18 3dzhB1 THR 221 HB -0.28 -0.05 0.11 -0.04 4.32 4.06 3dzhB1 THR 221 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.08 3dzhB1 PHE 222 H -0.07 0.06 -0.07 -0.55 8.34 7.71 3dzhB1 PHE 222 HA -0.12 0.10 0.56 -0.75 4.62 4.41 3dzhB1 PHE 222 HB2 -0.22 0.14 0.09 -0.04 3.15 3.12 3dzhB1 PHE 222 HB3 -0.11 -0.11 0.09 -0.04 3.06 2.89 3dzhB1 PHE 222 HD2 0.05 -0.04 -0.09 -0.04 7.28 7.17 3dzhB1 PHE 222 HE2 0.06 0.05 -0.16 -0.04 7.38 7.29 3dzhB1 PHE 222 HZ -0.05 0.08 -0.17 -0.04 7.32 7.14 3dzhB1 GLY 223 H -0.05 -0.02 -0.23 -0.55 8.43 7.58 3dzhB1 GLY 223 HA2 -0.18 0.05 0.22 -0.51 4.01 3.59 3dzhB1 GLY 223 HA3 -0.23 0.08 0.26 -0.51 4.01 3.61 3dzhB1 SER 224 H -0.09 0.38 -0.33 -0.55 8.46 7.87 3dzhB1 SER 224 HA 0.08 0.23 0.79 -0.75 4.49 4.83 3dzhB1 SER 224 HB2 0.00 -0.05 0.05 -0.04 3.95 3.92 3dzhB1 SER 224 HB3 -0.05 0.02 -0.01 -0.04 3.93 3.84 3dzhB1 VAL 225 H -0.05 0.27 -0.00 -0.55 8.24 7.92 3dzhB1 VAL 225 HA 0.04 0.25 0.93 -0.75 4.13 4.59 3dzhB1 VAL 225 HB -0.01 0.02 0.10 -0.04 2.12 2.19 3dzhB1 VAL 225 HG13 0.01 0.04 -0.14 -0.04 0.97 0.84 3dzhB1 VAL 225 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 3dzhB1 GLU 226 H -0.10 0.36 0.24 -0.55 8.60 8.56 3dzhB1 GLU 226 HA -0.02 0.16 0.31 -0.75 4.29 3.98 3dzhB1 GLU 226 HB2 -0.04 -0.04 0.28 -0.04 2.09 2.24 3dzhB1 GLU 226 HB3 0.08 0.03 0.02 -0.04 1.99 2.07 3dzhB1 GLU 226 HG2 0.07 0.19 -0.04 -0.04 2.34 2.51 3dzhB1 GLU 226 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.25 3dzhB1 VAL 227 H -0.47 0.48 0.00 -0.55 8.24 7.71 3dzhB1 VAL 227 HA -0.30 0.03 0.22 -0.75 4.13 3.34 3dzhB1 VAL 227 HB -0.67 0.09 -0.02 -0.04 2.12 1.47 3dzhB1 VAL 227 HG13 -0.50 0.01 -0.31 -0.04 0.97 0.13 3dzhB1 VAL 227 HG23 -0.93 -0.01 -0.07 -0.04 0.95 -0.10 3dzhB1 HIS 228 H -0.13 0.09 -0.67 -0.55 8.41 7.16 3dzhB1 HIS 228 HA -0.07 0.15 0.31 -0.75 4.63 4.27 3dzhB1 HIS 228 HB2 -0.05 0.06 -0.10 -0.04 3.26 3.14 3dzhB1 HIS 228 HB3 -0.04 -0.01 0.07 -0.04 3.20 3.18 3dzhB1 HIS 228 HD2 -0.08 -0.04 -0.31 -0.04 6.97 6.50 3dzhB1 HIS 228 HE1 -0.02 -0.06 -0.04 -0.04 7.75 7.58 3dzhB1 ASN 229 H -0.04 0.32 -0.62 -0.55 8.53 7.64 3dzhB1 ASN 229 HA 0.01 0.18 0.85 -0.75 4.76 5.03 3dzhB1 ASN 229 HB2 -0.00 0.04 0.07 -0.04 2.88 2.95 3dzhB1 ASN 229 HB3 -0.00 -0.04 0.09 -0.04 2.79 2.80 3dzhB1 ASN 229 HD21 0.02 -0.11 -0.07 -0.04 7.03 6.83 3dzhB1 ASN 229 HD22 0.03 0.68 0.05 -0.04 7.74 8.45 3dzhB1 LEU 230 H -0.06 0.24 -0.22 -0.55 8.37 7.79 3dzhB1 LEU 230 HA -0.04 0.19 0.58 -0.75 4.35 4.33 3dzhB1 LEU 230 HB2 -0.06 0.10 0.08 -0.04 1.64 1.72 3dzhB1 LEU 230 HB3 -0.04 -0.03 -0.14 -0.04 1.64 1.40 3dzhB1 LEU 230 HG -0.05 0.16 0.01 -0.04 1.64 1.72 3dzhB1 LEU 230 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.75 3dzhB1 LEU 230 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 3dzhB1 GLN 231 H -0.03 0.26 0.12 -0.55 8.47 8.27 3dzhB1 GLN 231 HA -0.02 0.20 0.48 -0.75 4.36 4.27 3dzhB1 GLN 231 HB2 -0.02 0.04 0.25 -0.04 2.15 2.37 3dzhB1 GLN 231 HB3 -0.02 -0.15 0.06 -0.04 2.02 1.88 3dzhB1 GLN 231 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.28 3dzhB1 GLN 231 HG3 -0.02 0.23 0.07 -0.04 2.39 2.63 3dzhB1 GLN 231 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 3dzhB1 GLN 231 HE22 -0.01 -0.09 0.02 -0.04 7.69 7.57 3dzhB1 PRO 232 HA -0.02 0.25 0.41 -0.51 4.44 4.57 3dzhB1 PRO 232 HB2 -0.01 -0.06 0.09 -0.04 2.28 2.25 3dzhB1 PRO 232 HB3 -0.01 0.30 0.10 -0.04 2.02 2.36 3dzhB1 PRO 232 HG2 -0.01 -0.15 0.11 -0.04 2.03 1.94 3dzhB1 PRO 232 HG3 -0.01 0.15 0.15 -0.04 2.03 2.27 3dzhB1 PRO 232 HD2 -0.01 0.00 0.29 -0.04 3.68 3.92 3dzhB1 PRO 232 HD3 -0.02 0.30 0.22 -0.04 3.65 4.12 3dzhB1 GLU 233 H -0.01 0.06 -0.34 -0.55 8.60 7.76 3dzhB1 GLU 233 HA -0.01 0.13 0.52 -0.75 4.29 4.18 3dzhB1 GLU 233 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.03 3dzhB1 GLU 233 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 3dzhB1 GLU 233 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 3dzhB1 GLU 233 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 3dzhB1 LYS 234 H -0.02 0.50 -0.21 -0.55 8.42 8.15 3dzhB1 LYS 234 HA -0.01 0.10 0.87 -0.75 4.32 4.52 3dzhB1 LYS 234 HB2 -0.03 0.15 0.17 -0.04 1.87 2.12 3dzhB1 LYS 234 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 3dzhB1 LYS 234 HG2 -0.02 -0.07 -0.10 -0.04 1.46 1.23 3dzhB1 LYS 234 HG3 -0.02 -0.10 -0.03 -0.04 1.46 1.27 3dzhB1 LYS 234 HD2 -0.03 0.35 -0.03 -0.04 1.69 1.94 3dzhB1 LYS 234 HD3 -0.02 -0.11 -0.05 -0.04 1.68 1.46 3dzhB1 LYS 234 HE2 -0.02 -0.15 0.01 -0.04 2.99 2.79 3dzhB1 LYS 234 HE3 -0.02 -0.04 0.06 -0.04 2.99 2.95 3dzhB1 VAL 235 H -0.02 0.49 0.15 -0.55 8.24 8.32 3dzhB1 VAL 235 HA -0.03 0.02 0.76 -0.75 4.13 4.13 3dzhB1 VAL 235 HB -0.03 0.03 -0.19 -0.04 2.12 1.88 3dzhB1 VAL 235 HG13 -0.04 -0.01 -0.32 -0.04 0.97 0.56 3dzhB1 VAL 235 HG23 -0.04 -0.00 -0.27 -0.04 0.95 0.59 3dzhB1 GLN 236 H -0.02 0.36 0.27 -0.55 8.47 8.53 3dzhB1 GLN 236 HA -0.01 0.26 0.92 -0.75 4.36 4.77 3dzhB1 GLN 236 HB2 -0.01 -0.07 -0.09 -0.04 2.15 1.94 3dzhB1 GLN 236 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 3dzhB1 GLN 236 HG2 -0.02 0.12 0.11 -0.04 2.40 2.57 3dzhB1 GLN 236 HG3 -0.01 -0.07 -0.05 -0.04 2.39 2.22 3dzhB1 GLN 236 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 3dzhB1 GLN 236 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.60 3dzhB1 THR 237 H -0.04 0.49 0.18 -0.55 8.28 8.36 3dzhB1 THR 237 HA -0.03 0.32 1.02 -0.75 4.39 4.95 3dzhB1 THR 237 HB -0.09 -0.08 -0.03 -0.04 4.32 4.08 3dzhB1 THR 237 HG23 -0.10 -0.03 -0.38 -0.04 1.22 0.68 3dzhB1 LEU 238 H -0.00 0.77 0.26 -0.55 8.37 8.85 3dzhB1 LEU 238 HA -0.11 0.27 0.91 -0.75 4.35 4.66 3dzhB1 LEU 238 HB2 0.03 0.06 -0.02 -0.04 1.64 1.67 3dzhB1 LEU 238 HB3 0.16 0.00 0.10 -0.04 1.64 1.86 3dzhB1 LEU 238 HG 0.08 -0.06 -0.46 -0.04 1.64 1.16 3dzhB1 LEU 238 HD13 0.02 0.04 -0.21 -0.04 0.93 0.73 3dzhB1 LEU 238 HD23 0.24 -0.02 -0.15 -0.04 0.89 0.92 3dzhB1 GLU 239 H -0.31 0.82 0.29 -0.55 8.60 8.85 3dzhB1 GLU 239 HA -0.34 0.20 1.06 -0.75 4.29 4.46 3dzhB1 GLU 239 HB2 -0.19 -0.00 -0.12 -0.04 2.09 1.73 3dzhB1 GLU 239 HB3 -0.44 0.03 0.04 -0.04 1.99 1.57 3dzhB1 GLU 239 HG2 0.16 -0.05 -0.50 -0.04 2.34 1.92 3dzhB1 GLU 239 HG3 -0.02 -0.03 -0.30 -0.04 2.34 1.95 3dzhB1 ALA 240 H -0.35 0.71 0.35 -0.55 8.40 8.57 3dzhB1 ALA 240 HA -0.20 0.22 0.90 -0.75 4.34 4.50 3dzhB1 ALA 240 HB3 0.06 -0.02 0.03 -0.04 1.41 1.44 3dzhB1 TRP 241 H -0.07 0.78 0.41 -0.55 7.97 8.55 3dzhB1 TRP 241 HA -0.13 0.23 1.01 -0.75 4.62 4.96 3dzhB1 TRP 241 HB2 -0.17 -0.07 0.18 -0.04 3.23 3.14 3dzhB1 TRP 241 HB3 -0.27 -0.03 -0.07 -0.04 3.23 2.82 3dzhB1 TRP 241 HD1 -0.08 0.12 -0.42 -0.04 7.22 6.80 3dzhB1 TRP 241 HE1 0.13 0.02 -0.19 -0.04 10.20 10.12 3dzhB1 TRP 241 HE3 -0.31 -0.09 -0.09 -0.04 7.59 7.06 3dzhB1 TRP 241 HZ2 -0.44 0.05 -0.10 -0.04 7.44 6.90 3dzhB1 TRP 241 HZ3 -1.14 0.00 -0.09 -0.04 7.13 5.86 3dzhB1 TRP 241 HH2 -0.30 0.06 -0.09 -0.04 7.19 6.82 3dzhB1 VAL 242 H 0.04 0.76 0.25 -0.55 8.24 8.75 3dzhB1 VAL 242 HA 0.01 0.13 0.64 -0.75 4.13 4.16 3dzhB1 VAL 242 HB -0.03 -0.06 0.10 -0.04 2.12 2.08 3dzhB1 VAL 242 HG13 -0.11 -0.01 -0.29 -0.04 0.97 0.52 3dzhB1 VAL 242 HG23 0.04 0.01 -0.23 -0.04 0.95 0.73 3dzhB1 ILE 243 H -0.01 0.63 0.44 -0.55 8.25 8.76 3dzhB1 ILE 243 HA -0.04 0.08 0.52 -0.75 4.18 3.99 3dzhB1 ILE 243 HB -0.00 -0.09 0.27 -0.04 1.89 2.02 3dzhB1 ILE 243 HG12 0.02 0.16 0.22 -0.04 1.49 1.84 3dzhB1 ILE 243 HG13 0.03 -0.06 0.02 -0.04 1.21 1.16 3dzhB1 ILE 243 HG23 0.01 0.05 0.00 -0.04 0.93 0.96 3dzhB1 ILE 243 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.59 3dzhB1 HIS 244 H 0.15 0.73 0.40 -0.55 8.41 9.15 3dzhB1 HIS 244 HA -0.03 -0.01 0.58 -0.75 4.63 4.42 3dzhB1 HIS 244 HB2 -0.03 0.19 0.31 -0.04 3.26 3.69 3dzhB1 HIS 244 HB3 0.03 0.01 0.15 -0.04 3.20 3.35 3dzhB1 HIS 244 HD2 -0.30 0.13 0.02 -0.04 6.97 6.77 3dzhB1 HIS 244 HE1 0.12 0.33 0.06 -0.04 7.75 8.21 3dzhB1 GLY 245 H 0.06 0.06 0.13 -0.55 8.43 8.13 3dzhB1 GLY 245 HA2 0.06 0.09 0.32 -0.51 4.01 3.97 3dzhB1 GLY 245 HA3 0.03 0.01 0.42 -0.51 4.01 3.95 3dzhB1 GLY 246 H 0.10 0.16 0.18 -0.55 8.43 8.32 3dzhB1 GLY 246 HA2 0.03 0.14 0.94 -0.51 4.01 4.62 3dzhB1 GLY 246 HA3 0.05 0.03 0.33 -0.51 4.01 3.91 3dzhB1 ARG 247 H 0.03 0.07 0.14 -0.55 8.46 8.15 3dzhB1 ARG 247 HA 0.03 -0.07 0.34 -0.75 4.34 3.89 3dzhB1 ARG 247 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 3dzhB1 ARG 247 HB3 0.02 0.01 0.03 -0.04 1.80 1.83 3dzhB1 ARG 247 HG2 0.02 -0.02 0.13 -0.04 1.67 1.76 3dzhB1 ARG 247 HG3 0.02 0.01 0.07 -0.04 1.67 1.72 3dzhB1 ARG 247 HD2 0.02 0.00 0.07 -0.04 3.22 3.27 3dzhB1 ARG 247 HD3 0.02 -0.02 0.08 -0.04 3.22 3.26 3dzhB1 GLU 248 H 0.03 -0.04 0.15 -0.55 8.60 8.19 3dzhB1 GLU 248 HA 0.02 -0.07 0.33 -0.75 4.29 3.82 3dzhB1 GLU 248 HB2 0.02 -0.14 -0.43 -0.04 2.09 1.50 3dzhB1 GLU 248 HB3 0.02 0.34 -0.15 -0.04 1.99 2.16 3dzhB1 GLU 248 HG2 0.00 0.02 -0.00 -0.04 2.34 2.33 3dzhB1 GLU 248 HG3 -0.00 -0.26 0.16 -0.04 2.34 2.19 3dzhB1 ASP 249 H -0.01 -0.01 0.16 -0.55 8.40 7.99 3dzhB1 ASP 249 HA -0.04 0.02 0.55 -0.75 4.63 4.40 3dzhB1 ASP 249 HB2 -0.09 -0.02 0.17 -0.04 2.71 2.73 3dzhB1 ASP 249 HB3 -0.07 -0.01 0.17 -0.04 2.70 2.75 3dzhB1 SER 250 H -0.08 0.12 0.18 -0.55 8.46 8.14 3dzhB1 SER 250 HA 0.10 0.15 0.59 -0.75 4.49 4.58 3dzhB1 SER 250 HB2 0.32 -0.05 -0.13 -0.04 3.95 4.05 3dzhB1 SER 250 HB3 0.49 -0.05 0.15 -0.04 3.93 4.49 3dzhB1 ARG 251 H 0.20 0.14 0.13 -0.55 8.46 8.38 3dzhB1 ARG 251 HA 0.12 0.14 0.58 -0.75 4.34 4.42 3dzhB1 ARG 251 HB2 0.11 -0.03 -0.07 -0.04 1.90 1.87 3dzhB1 ARG 251 HB3 0.08 0.01 0.01 -0.04 1.80 1.86 3dzhB1 ARG 251 HG2 0.06 0.04 0.00 -0.04 1.67 1.73 3dzhB1 ARG 251 HG3 0.08 0.01 -0.01 -0.04 1.67 1.70 3dzhB1 ARG 251 HD2 0.06 0.07 0.02 -0.04 3.22 3.33 3dzhB1 ARG 251 HD3 0.11 -0.05 0.10 -0.04 3.22 3.34 3dzhB1 ASP 252 H 0.11 0.21 0.10 -0.55 8.40 8.27 3dzhB1 ASP 252 HA 0.20 0.15 0.82 -0.75 4.63 5.04 3dzhB1 ASP 252 HB2 0.11 0.10 0.09 -0.04 2.71 2.96 3dzhB1 ASP 252 HB3 0.08 0.04 0.20 -0.04 2.70 2.97 3dzhB1 LEU 253 H 0.12 0.29 0.09 -0.55 8.37 8.32 3dzhB1 LEU 253 HA 0.02 0.12 0.17 -0.75 4.35 3.91 3dzhB1 LEU 253 HB2 -0.11 0.02 0.03 -0.04 1.64 1.54 3dzhB1 LEU 253 HB3 -0.08 -0.01 0.05 -0.04 1.64 1.56 3dzhB1 LEU 253 HG -0.06 0.05 -0.14 -0.04 1.64 1.44 3dzhB1 LEU 253 HD13 -0.71 0.02 -0.02 -0.04 0.93 0.18 3dzhB1 LEU 253 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 3dzhB1 CYS 254 H 0.06 0.06 -0.30 -0.55 8.50 7.78 3dzhB1 CYS 254 HA 0.08 0.07 0.38 -0.75 4.58 4.36 3dzhB1 CYS 254 HB2 0.06 0.00 -0.08 -0.04 2.97 2.90 3dzhB1 CYS 254 HB3 0.07 0.10 -0.03 -0.04 2.97 3.07 3dzhB1 GLN 255 H 0.06 0.41 -0.60 -0.55 8.47 7.79 3dzhB1 GLN 255 HA 0.05 0.23 0.78 -0.75 4.36 4.66 3dzhB1 GLN 255 HB2 0.05 0.09 0.04 -0.04 2.15 2.28 3dzhB1 GLN 255 HB3 0.04 -0.01 0.12 -0.04 2.02 2.12 3dzhB1 GLN 255 HG2 0.06 -0.08 -0.06 -0.04 2.40 2.27 3dzhB1 GLN 255 HG3 0.04 -0.01 0.00 -0.04 2.39 2.39 3dzhB1 GLN 255 HE21 0.05 0.07 -0.16 -0.04 6.97 6.89 3dzhB1 GLN 255 HE22 0.05 -0.11 -0.21 -0.04 7.69 7.38 3dzhB1 ASP 256 H 0.04 0.47 -0.33 -0.55 8.40 8.03 3dzhB1 ASP 256 HA 0.03 0.14 0.36 -0.75 4.63 4.39 3dzhB1 ASP 256 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 3dzhB1 ASP 256 HB3 0.03 0.12 0.15 -0.04 2.70 2.96 3dzhB1 PRO 257 HA 0.02 0.15 0.42 -0.51 4.44 4.51 3dzhB1 PRO 257 HB2 0.03 -0.01 0.06 -0.04 2.28 2.32 3dzhB1 PRO 257 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 3dzhB1 PRO 257 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 3dzhB1 PRO 257 HG3 0.02 0.11 0.12 -0.04 2.03 2.23 3dzhB1 PRO 257 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 3dzhB1 PRO 257 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 3dzhB1 THR 258 H 0.05 0.14 -0.12 -0.55 8.28 7.80 3dzhB1 THR 258 HA 0.11 0.15 0.45 -0.75 4.39 4.34 3dzhB1 THR 258 HB 0.19 0.26 0.13 -0.04 4.32 4.85 3dzhB1 THR 258 HG23 0.04 0.02 0.06 -0.04 1.22 1.30 3dzhB1 ILE 259 H 0.05 0.14 -0.46 -0.55 8.25 7.43 3dzhB1 ILE 259 HA -0.01 0.02 0.49 -0.75 4.18 3.93 3dzhB1 ILE 259 HB 0.06 0.22 -0.04 -0.04 1.89 2.09 3dzhB1 ILE 259 HG12 0.07 -0.15 -0.04 -0.04 1.49 1.32 3dzhB1 ILE 259 HG13 0.07 0.16 -0.05 -0.04 1.21 1.36 3dzhB1 ILE 259 HG23 0.18 -0.01 -0.12 -0.04 0.93 0.94 3dzhB1 ILE 259 HD13 0.12 -0.02 -0.18 -0.04 0.88 0.76 3dzhB1 LYS 260 H -0.00 0.56 -0.10 -0.55 8.42 8.33 3dzhB1 LYS 260 HA -0.08 0.06 0.51 -0.75 4.32 4.06 3dzhB1 LYS 260 HB2 -0.01 0.07 0.07 -0.04 1.87 1.96 3dzhB1 LYS 260 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 3dzhB1 LYS 260 HG2 0.02 0.12 -0.17 -0.04 1.46 1.39 3dzhB1 LYS 260 HG3 0.01 -0.00 -0.08 -0.04 1.46 1.35 3dzhB1 LYS 260 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 3dzhB1 LYS 260 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 3dzhB1 LYS 260 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 3dzhB1 LYS 260 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 3dzhB1 GLU 261 H -0.03 0.35 -0.39 -0.55 8.60 7.99 3dzhB1 GLU 261 HA -0.06 0.07 0.54 -0.75 4.29 4.09 3dzhB1 GLU 261 HB2 0.04 0.01 0.06 -0.04 2.09 2.16 3dzhB1 GLU 261 HB3 0.11 0.07 0.14 -0.04 1.99 2.27 3dzhB1 GLU 261 HG2 0.09 0.01 -0.38 -0.04 2.34 2.02 3dzhB1 GLU 261 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33 3dzhB1 LEU 262 H -0.28 0.44 -0.09 -0.55 8.37 7.89 3dzhB1 LEU 262 HA -0.90 0.01 0.34 -0.75 4.35 3.05 3dzhB1 LEU 262 HB2 -1.27 -0.08 0.08 -0.04 1.64 0.33 3dzhB1 LEU 262 HB3 -0.53 0.11 0.17 -0.04 1.64 1.36 3dzhB1 LEU 262 HG -0.68 0.06 -0.26 -0.04 1.64 0.72 3dzhB1 LEU 262 HD13 -0.56 -0.01 -0.06 -0.04 0.93 0.26 3dzhB1 LEU 262 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.77 3dzhB1 GLU 263 H -0.57 0.67 -0.22 -0.55 8.60 7.93 3dzhB1 GLU 263 HA -1.06 0.00 0.32 -0.75 4.29 2.80 3dzhB1 GLU 263 HB2 -0.78 -0.01 0.04 -0.04 2.09 1.29 3dzhB1 GLU 263 HB3 -0.28 0.07 0.11 -0.04 1.99 1.85 3dzhB1 GLU 263 HG2 -0.10 0.02 -0.22 -0.04 2.34 2.00 3dzhB1 GLU 263 HG3 0.06 -0.04 0.02 -0.04 2.34 2.33 3dzhB1 SER 264 H -0.21 0.54 -0.22 -0.55 8.46 8.02 3dzhB1 SER 264 HA -0.10 0.00 0.54 -0.75 4.49 4.18 3dzhB1 SER 264 HB2 -0.07 0.03 0.15 -0.04 3.95 4.02 3dzhB1 SER 264 HB3 -0.09 0.07 0.16 -0.04 3.93 4.03 3dzhB1 ILE 265 H -0.20 0.59 -0.10 -0.55 8.25 7.99 3dzhB1 ILE 265 HA -0.07 0.01 0.50 -0.75 4.18 3.85 3dzhB1 ILE 265 HB -0.29 0.06 0.12 -0.04 1.89 1.73 3dzhB1 ILE 265 HG12 0.02 -0.02 0.00 -0.04 1.49 1.45 3dzhB1 ILE 265 HG13 -0.07 0.06 0.03 -0.04 1.21 1.19 3dzhB1 ILE 265 HG23 -0.20 -0.00 -0.18 -0.04 0.93 0.50 3dzhB1 ILE 265 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 3dzhB1 ILE 266 H -0.26 0.50 -0.11 -0.55 8.25 7.84 3dzhB1 ILE 266 HA -0.11 0.16 0.35 -0.75 4.18 3.82 3dzhB1 ILE 266 HB -0.04 0.02 -0.07 -0.04 1.89 1.75 3dzhB1 ILE 266 HG12 -0.16 -0.04 -0.03 -0.04 1.49 1.22 3dzhB1 ILE 266 HG13 -0.01 0.18 -0.34 -0.04 1.21 1.01 3dzhB1 ILE 266 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.67 3dzhB1 ILE 266 HD13 0.22 -0.06 -0.32 -0.04 0.88 0.68 3dzhB1 SER 267 H -0.10 0.56 -0.03 -0.55 8.46 8.34 3dzhB1 SER 267 HA -0.01 0.15 0.52 -0.75 4.49 4.40 3dzhB1 SER 267 HB2 -0.05 0.12 0.15 -0.04 3.95 4.13 3dzhB1 SER 267 HB3 -0.02 -0.10 0.04 -0.04 3.93 3.81 3dzhB1 LYS 268 H -0.06 0.45 -0.34 -0.55 8.42 7.93 3dzhB1 LYS 268 HA -0.02 0.02 0.38 -0.75 4.32 3.94 3dzhB1 LYS 268 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 3dzhB1 LYS 268 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.77 3dzhB1 LYS 268 HG2 -0.02 -0.07 0.00 -0.04 1.46 1.33 3dzhB1 LYS 268 HG3 -0.04 0.20 0.08 -0.04 1.46 1.66 3dzhB1 LYS 268 HD2 -0.03 0.00 -0.08 -0.04 1.69 1.55 3dzhB1 LYS 268 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 3dzhB1 LYS 268 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 3dzhB1 LYS 268 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 3dzhB1 ARG 269 H -0.04 0.29 -0.38 -0.55 8.46 7.78 3dzhB1 ARG 269 HA -0.01 0.02 0.50 -0.75 4.34 4.10 3dzhB1 ARG 269 HB2 -0.04 0.08 0.08 -0.04 1.90 1.97 3dzhB1 ARG 269 HB3 -0.03 0.01 0.15 -0.04 1.80 1.89 3dzhB1 ARG 269 HG2 -0.01 -0.09 -0.01 -0.04 1.67 1.52 3dzhB1 ARG 269 HG3 -0.07 0.21 0.05 -0.04 1.67 1.82 3dzhB1 ARG 269 HD2 -0.09 -0.15 -0.08 -0.04 3.22 2.86 3dzhB1 ARG 269 HD3 -0.11 -0.05 -0.01 -0.04 3.22 3.01 3dzhB1 ASN 270 H -0.02 0.41 -0.66 -0.55 8.53 7.72 3dzhB1 ASN 270 HA -0.01 0.03 0.32 -0.75 4.76 4.34 3dzhB1 ASN 270 HB2 -0.01 -0.05 -0.15 -0.04 2.88 2.64 3dzhB1 ASN 270 HB3 -0.01 0.11 0.35 -0.04 2.79 3.20 3dzhB1 ASN 270 HD21 -0.00 -0.08 0.04 -0.04 7.03 6.94 3dzhB1 ASN 270 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.75 3dzhB1 ILE 271 H -0.01 0.43 -0.01 -0.55 8.25 8.11 3dzhB1 ILE 271 HA -0.01 0.22 0.68 -0.75 4.18 4.32 3dzhB1 ILE 271 HB -0.02 -0.02 -0.15 -0.04 1.89 1.67 3dzhB1 ILE 271 HG12 -0.02 0.22 -0.21 -0.04 1.49 1.45 3dzhB1 ILE 271 HG13 -0.02 0.09 -0.63 -0.04 1.21 0.61 3dzhB1 ILE 271 HG23 -0.00 -0.00 -0.46 -0.04 0.93 0.42 3dzhB1 ILE 271 HD13 -0.03 -0.04 -0.32 -0.04 0.88 0.44 3dzhB1 GLN 272 H 0.00 0.73 0.22 -0.55 8.47 8.88 3dzhB1 GLN 272 HA 0.04 0.05 0.65 -0.75 4.36 4.34 3dzhB1 GLN 272 HB2 -0.01 0.13 0.21 -0.04 2.15 2.45 3dzhB1 GLN 272 HB3 0.00 -0.06 0.01 -0.04 2.02 1.92 3dzhB1 GLN 272 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 3dzhB1 GLN 272 HG3 0.00 0.10 0.06 -0.04 2.39 2.50 3dzhB1 GLN 272 HE21 -0.00 -0.09 -0.05 -0.04 6.97 6.79 3dzhB1 GLN 272 HE22 -0.01 0.22 -0.00 -0.04 7.69 7.86 3dzhB1 PHE 273 H 0.13 0.17 0.20 -0.55 8.34 8.28 3dzhB1 PHE 273 HA -0.05 0.33 1.08 -0.75 4.62 5.22 3dzhB1 PHE 273 HB2 -0.06 0.06 -0.02 -0.04 3.15 3.08 3dzhB1 PHE 273 HB3 -0.04 -0.04 0.11 -0.04 3.06 3.05 3dzhB1 PHE 273 HD2 -0.05 0.03 -0.08 -0.04 7.28 7.14 3dzhB1 PHE 273 HE2 -0.05 -0.06 -0.14 -0.04 7.38 7.09 3dzhB1 PHE 273 HZ -0.05 -0.13 -0.08 -0.04 7.32 7.02 3dzhB1 SER 274 H -0.75 0.68 0.44 -0.55 8.46 8.28 3dzhB1 SER 274 HA -0.28 0.15 0.86 -0.75 4.49 4.47 3dzhB1 SER 274 HB2 -0.14 0.05 -0.14 -0.04 3.95 3.68 3dzhB1 SER 274 HB3 -0.22 -0.02 0.01 -0.04 3.93 3.66 3dzhB1 CYS 275 H -0.19 0.29 0.20 -0.55 8.50 8.25 3dzhB1 CYS 275 HA -0.18 0.25 0.88 -0.75 4.58 4.78 3dzhB1 CYS 275 HB2 -0.22 0.07 -0.14 -0.04 2.97 2.64 3dzhB1 CYS 275 HB3 -0.02 0.00 0.01 -0.04 2.97 2.93 3dzhB1 LYS 276 H 0.07 0.65 0.33 -0.55 8.42 8.91 3dzhB1 LYS 276 HA -0.02 0.12 0.90 -0.75 4.32 4.57 3dzhB1 LYS 276 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 3dzhB1 LYS 276 HB3 -0.11 0.07 -0.00 -0.04 1.79 1.71 3dzhB1 LYS 276 HG2 0.02 0.10 -0.63 -0.04 1.46 0.91 3dzhB1 LYS 276 HG3 0.19 0.03 -0.24 -0.04 1.46 1.41 3dzhB1 LYS 276 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.51 3dzhB1 LYS 276 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 3dzhB1 LYS 276 HE2 0.08 -0.02 -0.14 -0.04 2.99 2.87 3dzhB1 LYS 276 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 3dzhB1 ASN 277 H -0.08 0.18 0.17 -0.55 8.53 8.26 3dzhB1 ASN 277 HA -0.12 0.13 0.81 -0.75 4.76 4.83 3dzhB1 ASN 277 HB2 -0.38 0.03 0.16 -0.04 2.88 2.65 3dzhB1 ASN 277 HB3 -1.21 0.05 -0.01 -0.04 2.79 1.57 3dzhB1 ASN 277 HD21 0.08 -0.18 0.05 -0.04 7.03 6.93 3dzhB1 ASN 277 HD22 0.04 0.12 0.08 -0.04 7.74 7.94 3dzhB1 ILE 278 H -0.15 0.74 0.23 -0.55 8.25 8.52 3dzhB1 ILE 278 HA -0.28 0.17 0.75 -0.75 4.18 4.06 3dzhB1 ILE 278 HB -0.24 -0.02 -0.04 -0.04 1.89 1.55 3dzhB1 ILE 278 HG12 -0.61 0.10 -0.09 -0.04 1.49 0.85 3dzhB1 ILE 278 HG13 -0.41 -0.01 -0.39 -0.04 1.21 0.36 3dzhB1 ILE 278 HG23 -0.28 -0.01 -0.22 -0.04 0.93 0.38 3dzhB1 ILE 278 HD13 -1.44 0.01 -0.12 -0.04 0.88 -0.72 3dzhB1 TYR 279 H -0.08 0.22 -0.01 -0.55 8.29 7.87 3dzhB1 TYR 279 HA -0.43 0.08 0.40 -0.75 4.56 3.86 3dzhB1 TYR 279 HB2 -0.14 0.02 0.11 -0.04 3.06 3.01 3dzhB1 TYR 279 HB3 -0.19 0.05 0.06 -0.04 2.98 2.86 3dzhB1 TYR 279 HD2 -0.42 0.04 0.01 -0.04 7.15 6.74 3dzhB1 TYR 279 HE2 -0.13 0.11 -0.05 -0.04 6.85 6.73 3dzhB1 ARG 280 H 0.04 0.08 -0.18 -0.55 8.46 7.85 3dzhB1 ARG 280 HA 0.06 0.29 0.83 -0.75 4.34 4.76 3dzhB1 ARG 280 HB2 0.06 0.02 0.16 -0.04 1.90 2.10 3dzhB1 ARG 280 HB3 0.05 -0.11 0.10 -0.04 1.80 1.80 3dzhB1 ARG 280 HG2 0.04 0.13 -0.17 -0.04 1.67 1.63 3dzhB1 ARG 280 HG3 0.06 -0.08 -0.29 -0.04 1.67 1.31 3dzhB1 ARG 280 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 3dzhB1 ARG 280 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 3dzhB1 PRO 281 HA 0.17 0.05 0.33 -0.51 4.44 4.48 3dzhB1 PRO 281 HB2 0.08 0.04 -0.05 -0.04 2.28 2.31 3dzhB1 PRO 281 HB3 0.09 0.02 0.07 -0.04 2.02 2.16 3dzhB1 PRO 281 HG2 0.05 0.05 0.08 -0.04 2.03 2.18 3dzhB1 PRO 281 HG3 0.05 0.16 0.08 -0.04 2.03 2.27 3dzhB1 PRO 281 HD2 0.07 0.19 0.18 -0.04 3.68 4.07 3dzhB1 PRO 281 HD3 0.05 0.21 -0.25 -0.04 3.65 3.62 3dzhB1 ASP 282 H 0.07 0.10 -0.42 -0.55 8.40 7.59 3dzhB1 ASP 282 HA 0.05 0.11 0.28 -0.75 4.63 4.32 3dzhB1 ASP 282 HB2 0.03 0.08 -0.03 -0.04 2.71 2.74 3dzhB1 ASP 282 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 3dzhB1 LYS 283 H 0.06 0.06 -0.12 -0.55 8.42 7.86 3dzhB1 LYS 283 HA 0.02 0.09 0.45 -0.75 4.32 4.12 3dzhB1 LYS 283 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 3dzhB1 LYS 283 HB3 0.06 0.02 0.12 -0.04 1.79 1.95 3dzhB1 LYS 283 HG2 0.03 0.01 -0.11 -0.04 1.46 1.35 3dzhB1 LYS 283 HG3 0.01 0.03 0.04 -0.04 1.46 1.51 3dzhB1 LYS 283 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 3dzhB1 LYS 283 HD3 0.02 -0.08 0.01 -0.04 1.68 1.60 3dzhB1 LYS 283 HE2 0.00 0.09 0.03 -0.04 2.99 3.07 3dzhB1 LYS 283 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 3dzhB1 PHE 284 H 0.19 0.58 -0.11 -0.55 8.34 8.44 3dzhB1 PHE 284 HA -0.04 0.04 0.31 -0.75 4.62 4.17 3dzhB1 PHE 284 HB2 -0.06 -0.09 -0.02 -0.04 3.15 2.94 3dzhB1 PHE 284 HB3 -0.01 0.07 0.11 -0.04 3.06 3.19 3dzhB1 PHE 284 HD2 -0.06 -0.00 -0.04 -0.04 7.28 7.14 3dzhB1 PHE 284 HE2 -0.18 0.02 -0.09 -0.04 7.38 7.09 3dzhB1 PHE 284 HZ -0.54 0.03 -0.09 -0.04 7.32 6.68 3dzhB1 LEU 285 H 0.06 0.59 -0.19 -0.55 8.37 8.28 3dzhB1 LEU 285 HA -0.33 0.02 0.40 -0.75 4.35 3.68 3dzhB1 LEU 285 HB2 0.02 0.17 0.16 -0.04 1.64 1.95 3dzhB1 LEU 285 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.51 3dzhB1 LEU 285 HG 0.07 -0.06 -0.01 -0.04 1.64 1.60 3dzhB1 LEU 285 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3dzhB1 LEU 285 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.67 3dzhB1 GLN 286 H -0.04 0.38 -0.19 -0.55 8.47 8.08 3dzhB1 GLN 286 HA -0.06 0.04 0.47 -0.75 4.36 4.06 3dzhB1 GLN 286 HB2 -0.02 0.04 0.15 -0.04 2.15 2.28 3dzhB1 GLN 286 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 3dzhB1 GLN 286 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 3dzhB1 GLN 286 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.28 3dzhB1 GLN 286 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.88 3dzhB1 GLN 286 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.57 3dzhB1 CYS 287 H -0.07 0.69 -0.11 -0.55 8.50 8.47 3dzhB1 CYS 287 HA -0.05 0.08 0.34 -0.75 4.58 4.19 3dzhB1 CYS 287 HB2 -0.06 0.12 0.09 -0.04 2.97 3.08 3dzhB1 CYS 287 HB3 -0.05 -0.02 -0.15 -0.04 2.97 2.71 3dzhB1 VAL 288 H -0.26 0.41 -0.25 -0.55 8.24 7.59 3dzhB1 VAL 288 HA -0.18 0.03 0.43 -0.75 4.13 3.66 3dzhB1 VAL 288 HB -0.35 0.07 0.12 -0.04 2.12 1.92 3dzhB1 VAL 288 HG13 -0.46 -0.02 -0.03 -0.04 0.97 0.43 3dzhB1 VAL 288 HG23 -0.55 0.04 -0.03 -0.04 0.95 0.37 3dzhB1 LYS 289 H -0.14 0.30 -0.37 -0.55 8.42 7.66 3dzhB1 LYS 289 HA -0.11 0.10 0.55 -0.75 4.32 4.11 3dzhB1 LYS 289 HB2 -0.07 0.06 0.06 -0.04 1.87 1.87 3dzhB1 LYS 289 HB3 -0.07 -0.07 0.09 -0.04 1.79 1.71 3dzhB1 LYS 289 HG2 -0.10 -0.02 -0.01 -0.04 1.46 1.28 3dzhB1 LYS 289 HG3 -0.12 0.28 0.07 -0.04 1.46 1.65 3dzhB1 LYS 289 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.49 3dzhB1 LYS 289 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.54 3dzhB1 LYS 289 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 3dzhB1 LYS 289 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 3dzhB1 ASN 290 H -0.08 0.28 -0.39 -0.55 8.53 7.80 3dzhB1 ASN 290 HA -0.04 0.16 0.88 -0.75 4.76 5.01 3dzhB1 ASN 290 HB2 -0.04 0.12 0.05 -0.04 2.88 2.97 3dzhB1 ASN 290 HB3 -0.03 -0.30 0.08 -0.04 2.79 2.50 3dzhB1 ASN 290 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 3dzhB1 ASN 290 HD22 -0.02 -0.14 -0.03 -0.04 7.74 7.51 3dzhB1 PRO 291 HA -0.05 0.26 0.10 -0.51 4.44 4.25 3dzhB1 PRO 291 HB2 -0.03 -0.05 -0.01 -0.04 2.28 2.15 3dzhB1 PRO 291 HB3 -0.04 0.01 0.05 -0.04 2.02 2.01 3dzhB1 PRO 291 HG2 -0.04 -0.02 0.02 -0.04 2.03 1.95 3dzhB1 PRO 291 HG3 -0.06 0.18 0.00 -0.04 2.03 2.11 3dzhB1 PRO 291 HD2 -0.04 -0.00 0.03 -0.04 3.68 3.62 3dzhB1 PRO 291 HD3 -0.06 0.36 -0.53 -0.04 3.65 3.38 3dzhB1 GLU 292 H -0.03 0.04 -0.31 -0.55 8.60 7.76 3dzhB1 GLU 292 HA -0.01 0.21 0.86 -0.75 4.29 4.59 3dzhB1 GLU 292 HB2 -0.01 -0.03 -0.06 -0.04 2.09 1.94 3dzhB1 GLU 292 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 3dzhB1 GLU 292 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 3dzhB1 GLU 292 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.39 3dzhB1 ASP 293 H -0.02 0.65 -0.15 -0.55 8.40 8.32 3dzhB1 ASP 293 HA -0.01 0.11 0.33 -0.75 4.63 4.30 3dzhB1 ASP 293 HB2 -0.02 0.10 0.07 -0.04 2.71 2.81 3dzhB1 ASP 293 HB3 -0.02 -0.04 0.09 -0.04 2.70 2.70 3dzhB1 SER 294 H -0.02 0.09 0.07 -0.55 8.46 8.05 3dzhB1 SER 294 HA -0.01 -0.06 0.24 -0.75 4.49 3.91 3dzhB1 SER 294 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 3dzhB1 SER 294 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 3dzhB1 SER 295 H -0.01 -0.04 -0.19 -0.55 8.46 7.67 3dzhB1 SER 295 HA -0.01 -0.01 0.24 -0.75 4.49 3.96 3dzhB1 SER 295 HB2 -0.01 0.04 0.05 -0.04 3.95 3.99 3dzhB1 SER 295 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.94 3dzhB1 CYS 296 H -0.01 0.13 -0.11 -0.55 8.50 7.97 3dzhB1 CYS 296 HA -0.00 0.17 0.33 -0.75 4.58 4.33 3dzhB1 CYS 296 HB2 -0.01 0.01 0.03 -0.04 2.97 2.97 3dzhB1 CYS 296 HB3 0.00 -0.08 0.02 -0.04 2.97 2.88