============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 12 1.000 11.589 88.203 97.889 -99.200 -91.000 HIS 15 0.900 14.141 89.110 89.102 -99.200 -91.000 HIS 24 0.900 21.324 74.039 88.498 -99.200 -91.000 TRP 26 1.040 13.089 76.972 90.236 -99.200 -91.000 TRP6 26 1.020 11.295 77.601 91.639 -99.200 -91.000 TYR 27 0.840 16.107 74.044 87.461 -99.200 -91.000 HIS 28 0.900 16.663 72.373 97.973 -99.200 -91.000 HIS 33 0.900 5.585 75.330 95.935 -99.200 -91.000 PHE 47 1.000 -0.533 82.593 101.418 -99.200 -91.000 HIS 55 0.900 13.407 75.840 102.319 -99.200 -91.000 TRP 73 1.040 8.194 88.582 99.651 -99.200 -91.000 TRP6 73 1.020 8.188 89.916 97.691 -99.200 -91.000 HIS 78 0.900 -0.843 95.124 101.830 -99.200 -91.000 HIS 86 0.900 1.823 78.494 111.286 -99.200 -91.000 HIS 89 0.900 7.347 79.982 114.933 -99.200 -91.000 PHE 118 1.000 28.238 57.509 94.420 -99.200 -91.000 TYR 120 0.840 30.401 67.413 99.410 -99.200 -91.000 TYR 128 0.840 33.538 50.098 99.133 -99.200 -91.000 HIS 141 0.900 26.790 62.154 102.876 -99.200 -91.000 PHE 142 1.000 25.189 57.015 99.151 -99.200 -91.000 TYR 143 0.840 26.126 51.790 104.586 -99.200 -91.000 HIS 165 0.900 16.458 53.698 104.506 -99.200 -91.000 TYR 167 0.840 16.811 53.558 93.211 -99.200 -91.000 PHE 170 1.000 23.594 53.448 93.740 -99.200 -91.000 PHE 174 1.000 29.437 51.439 94.479 -99.200 -91.000 TRP 177 1.040 34.564 47.329 95.458 -99.200 -91.000 TRP6 177 1.020 35.368 49.434 94.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3djbB1 THR 2 HA -0.07 0.01 0.20 -0.75 4.39 3.78 3djbB1 THR 2 HB -0.03 0.09 0.07 -0.04 4.32 4.41 3djbB1 THR 2 HG23 -0.01 -0.07 -0.07 -0.04 1.22 1.02 3djbB1 LYS 3 H -0.13 0.13 0.13 -0.55 8.42 8.00 3djbB1 LYS 3 HA -0.21 0.19 0.48 -0.75 4.32 4.02 3djbB1 LYS 3 HB2 -0.23 -0.02 0.20 -0.04 1.87 1.78 3djbB1 LYS 3 HB3 -0.31 0.01 0.02 -0.04 1.79 1.47 3djbB1 LYS 3 HG2 -2.21 0.03 0.06 -0.04 1.46 -0.70 3djbB1 LYS 3 HG3 -0.61 0.07 0.08 -0.04 1.46 0.96 3djbB1 LYS 3 HD2 -0.29 0.02 0.07 -0.04 1.69 1.44 3djbB1 LYS 3 HD3 -0.39 -0.05 0.05 -0.04 1.68 1.26 3djbB1 LYS 3 HE2 -0.22 0.00 0.02 -0.04 2.99 2.75 3djbB1 LYS 3 HE3 -0.53 -0.04 0.00 -0.04 2.99 2.38 3djbB1 GLN 4 H -0.01 0.13 -0.03 -0.55 8.47 8.01 3djbB1 GLN 4 HA 0.11 0.06 0.36 -0.75 4.36 4.13 3djbB1 GLN 4 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 3djbB1 GLN 4 HB3 0.03 0.03 -0.01 -0.04 2.02 2.02 3djbB1 GLN 4 HG2 0.04 0.03 -0.04 -0.04 2.40 2.39 3djbB1 GLN 4 HG3 0.06 0.03 -0.15 -0.04 2.39 2.29 3djbB1 GLN 4 HE21 0.11 0.05 -0.04 -0.04 6.97 7.04 3djbB1 GLN 4 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 3djbB1 GLU 5 H 0.02 0.21 -0.59 -0.55 8.60 7.69 3djbB1 GLU 5 HA 0.04 0.06 0.50 -0.75 4.29 4.13 3djbB1 GLU 5 HB2 0.01 0.35 0.09 -0.04 2.09 2.50 3djbB1 GLU 5 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 3djbB1 GLU 5 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.27 3djbB1 GLU 5 HG3 0.01 -0.11 -0.02 -0.04 2.34 2.17 3djbB1 LYS 6 H 0.08 0.45 -0.27 -0.55 8.42 8.13 3djbB1 LYS 6 HA 0.08 0.09 0.65 -0.75 4.32 4.39 3djbB1 LYS 6 HB2 0.27 0.02 0.27 -0.04 1.87 2.38 3djbB1 LYS 6 HB3 0.16 -0.01 0.05 -0.04 1.79 1.95 3djbB1 LYS 6 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 3djbB1 LYS 6 HG3 0.01 0.23 0.11 -0.04 1.46 1.77 3djbB1 LYS 6 HD2 -0.02 -0.19 0.03 -0.04 1.69 1.47 3djbB1 LYS 6 HD3 0.05 0.18 0.08 -0.04 1.68 1.94 3djbB1 LYS 6 HE2 -0.02 0.02 0.04 -0.04 2.99 3.00 3djbB1 LYS 6 HE3 -0.05 -0.08 -0.09 -0.04 2.99 2.73 3djbB1 ILE 7 H 0.25 0.62 0.18 -0.55 8.25 8.74 3djbB1 ILE 7 HA 0.12 0.06 0.33 -0.75 4.18 3.93 3djbB1 ILE 7 HB 0.28 -0.04 0.06 -0.04 1.89 2.15 3djbB1 ILE 7 HG12 -0.00 0.04 0.08 -0.04 1.49 1.56 3djbB1 ILE 7 HG13 0.12 -0.04 -0.01 -0.04 1.21 1.24 3djbB1 ILE 7 HG23 0.14 -0.02 -0.03 -0.04 0.93 0.98 3djbB1 ILE 7 HD13 0.13 0.00 -0.11 -0.04 0.88 0.86 3djbB1 GLU 8 H 0.11 0.19 -0.92 -0.55 8.60 7.43 3djbB1 GLU 8 HA 0.08 0.08 0.53 -0.75 4.29 4.23 3djbB1 GLU 8 HB2 0.07 0.08 0.15 -0.04 2.09 2.34 3djbB1 GLU 8 HB3 0.05 -0.03 -0.07 -0.04 1.99 1.90 3djbB1 GLU 8 HG2 0.07 -0.04 0.00 -0.04 2.34 2.32 3djbB1 GLU 8 HG3 0.07 0.11 0.02 -0.04 2.34 2.50 3djbB1 LYS 9 H 0.11 0.47 0.01 -0.55 8.42 8.45 3djbB1 LYS 9 HA 0.09 0.03 0.44 -0.75 4.32 4.14 3djbB1 LYS 9 HB2 0.09 0.19 0.24 -0.04 1.87 2.35 3djbB1 LYS 9 HB3 0.18 0.03 0.07 -0.04 1.79 2.03 3djbB1 LYS 9 HG2 0.12 0.02 0.03 -0.04 1.46 1.58 3djbB1 LYS 9 HG3 0.19 -0.06 0.10 -0.04 1.46 1.64 3djbB1 LYS 9 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 3djbB1 LYS 9 HD3 0.05 0.02 0.04 -0.04 1.68 1.75 3djbB1 LYS 9 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 3djbB1 LYS 9 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 3djbB1 THR 10 H 0.20 0.66 -0.32 -0.55 8.28 8.27 3djbB1 THR 10 HA 0.41 0.03 0.47 -0.75 4.39 4.55 3djbB1 THR 10 HB 0.27 0.16 -0.02 -0.04 4.32 4.68 3djbB1 THR 10 HG23 0.09 0.08 -0.14 -0.04 1.22 1.21 3djbB1 ILE 11 H 0.10 0.36 -0.38 -0.55 8.25 7.77 3djbB1 ILE 11 HA 0.07 0.03 0.36 -0.75 4.18 3.89 3djbB1 ILE 11 HB 0.01 0.32 0.16 -0.04 1.89 2.34 3djbB1 ILE 11 HG12 0.16 -0.07 0.07 -0.04 1.49 1.61 3djbB1 ILE 11 HG13 0.08 0.49 0.26 -0.04 1.21 2.00 3djbB1 ILE 11 HG23 -0.23 -0.03 -0.03 -0.04 0.93 0.59 3djbB1 ILE 11 HD13 0.15 -0.05 0.02 -0.04 0.88 0.96 3djbB1 THR 12 H 0.05 0.20 -0.78 -0.55 8.28 7.20 3djbB1 THR 12 HA -0.10 0.08 0.68 -0.75 4.39 4.30 3djbB1 THR 12 HB 0.04 0.26 0.14 -0.04 4.32 4.72 3djbB1 THR 12 HG23 -0.09 -0.02 -0.04 -0.04 1.22 1.03 3djbB1 PHE 13 H 0.11 0.25 -0.12 -0.55 8.34 8.02 3djbB1 PHE 13 HA -0.34 0.00 0.38 -0.75 4.62 3.91 3djbB1 PHE 13 HB2 -0.80 0.01 0.15 -0.04 3.15 2.47 3djbB1 PHE 13 HB3 -0.47 0.15 0.24 -0.04 3.06 2.94 3djbB1 PHE 13 HD2 -0.90 0.01 -0.04 -0.04 7.28 6.31 3djbB1 PHE 13 HE2 -0.40 -0.00 -0.03 -0.04 7.38 6.90 3djbB1 PHE 13 HZ -0.26 0.10 -0.03 -0.04 7.32 7.09 3djbB1 VAL 14 H -0.04 0.49 -0.15 -0.55 8.24 8.00 3djbB1 VAL 14 HA -0.32 0.08 0.54 -0.75 4.13 3.67 3djbB1 VAL 14 HB 0.09 0.01 0.08 -0.04 2.12 2.25 3djbB1 VAL 14 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 3djbB1 VAL 14 HG23 0.05 0.12 0.06 -0.04 0.95 1.14 3djbB1 LYS 15 H -0.13 0.32 -0.27 -0.55 8.42 7.79 3djbB1 LYS 15 HA -0.13 -0.03 0.30 -0.75 4.32 3.70 3djbB1 LYS 15 HB2 -0.21 0.09 0.25 -0.04 1.87 1.97 3djbB1 LYS 15 HB3 -0.24 -0.07 0.03 -0.04 1.79 1.48 3djbB1 LYS 15 HG2 -0.85 0.05 0.15 -0.04 1.46 0.78 3djbB1 LYS 15 HG3 -0.77 -0.05 0.08 -0.04 1.46 0.69 3djbB1 LYS 15 HD2 -0.46 -0.01 0.10 -0.04 1.69 1.28 3djbB1 LYS 15 HD3 -1.04 -0.07 0.03 -0.04 1.68 0.55 3djbB1 LYS 15 HE2 -2.45 -0.01 0.01 -0.04 2.99 0.49 3djbB1 LYS 15 HE3 -0.79 0.00 0.02 -0.04 2.99 2.19 3djbB1 HIS 16 H -0.06 0.37 -0.62 -0.55 8.41 7.56 3djbB1 HIS 16 HA -0.12 0.07 0.61 -0.75 4.63 4.44 3djbB1 HIS 16 HB2 -0.17 0.29 0.13 -0.04 3.26 3.47 3djbB1 HIS 16 HB3 -0.18 -0.01 0.01 -0.04 3.20 2.97 3djbB1 HIS 16 HD2 -0.10 0.01 -0.07 -0.04 6.97 6.77 3djbB1 HIS 16 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 3djbB1 ILE 17 H -0.28 0.51 0.08 -0.55 8.25 8.00 3djbB1 ILE 17 HA -0.17 -0.02 0.35 -0.75 4.18 3.58 3djbB1 ILE 17 HB -0.61 0.07 0.19 -0.04 1.89 1.50 3djbB1 ILE 17 HG12 -0.26 0.03 0.02 -0.04 1.49 1.24 3djbB1 ILE 17 HG13 -0.16 0.00 -0.01 -0.04 1.21 1.00 3djbB1 ILE 17 HG23 -0.31 0.02 -0.02 -0.04 0.93 0.57 3djbB1 ILE 17 HD13 -0.15 -0.01 0.06 -0.04 0.88 0.74 3djbB1 LEU 18 H -0.12 0.37 -0.80 -0.55 8.37 7.28 3djbB1 LEU 18 HA -0.05 0.05 0.30 -0.75 4.35 3.89 3djbB1 LEU 18 HB2 -0.02 0.18 -0.11 -0.04 1.64 1.64 3djbB1 LEU 18 HB3 0.03 -0.11 -0.23 -0.04 1.64 1.29 3djbB1 LEU 18 HG -0.01 0.06 -0.13 -0.04 1.64 1.52 3djbB1 LEU 18 HD13 0.16 -0.04 -0.20 -0.04 0.93 0.80 3djbB1 LEU 18 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 3djbB1 GLU 19 H -0.12 1.07 -0.24 -0.55 8.60 8.77 3djbB1 GLU 19 HA -0.06 0.07 0.76 -0.75 4.29 4.31 3djbB1 GLU 19 HB2 -0.17 0.02 0.13 -0.04 2.09 2.02 3djbB1 GLU 19 HB3 -0.21 0.06 0.15 -0.04 1.99 1.95 3djbB1 GLU 19 HG2 -0.09 0.01 -0.09 -0.04 2.34 2.12 3djbB1 GLU 19 HG3 -0.09 -0.06 0.08 -0.04 2.34 2.23 3djbB1 LYS 20 H -0.09 0.22 -0.06 -0.55 8.42 7.93 3djbB1 LYS 20 HA -0.05 0.02 0.35 -0.75 4.32 3.89 3djbB1 LYS 20 HB2 -0.07 0.09 0.08 -0.04 1.87 1.94 3djbB1 LYS 20 HB3 -0.04 -0.01 0.17 -0.04 1.79 1.87 3djbB1 LYS 20 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.40 3djbB1 LYS 20 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.39 3djbB1 LYS 20 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.51 3djbB1 LYS 20 HD3 -0.06 0.02 -0.10 -0.04 1.68 1.49 3djbB1 LYS 20 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3djbB1 LYS 20 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.93 3djbB1 ASP 21 H -0.04 0.12 -1.45 -0.55 8.40 6.48 3djbB1 ASP 21 HA -0.02 0.04 0.35 -0.75 4.63 4.24 3djbB1 ASP 21 HB2 -0.03 0.15 -0.26 -0.04 2.71 2.53 3djbB1 ASP 21 HB3 -0.03 0.00 -0.02 -0.04 2.70 2.61 3djbB1 ALA 22 H -0.02 0.15 0.06 -0.55 8.40 8.05 3djbB1 ALA 22 HA -0.00 -0.00 0.35 -0.75 4.34 3.94 3djbB1 ALA 22 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 3djbB1 SER 23 H 0.02 0.15 0.17 -0.55 8.46 8.25 3djbB1 SER 23 HA 0.03 0.21 0.64 -0.75 4.49 4.62 3djbB1 SER 23 HB2 0.04 0.27 0.11 -0.04 3.95 4.33 3djbB1 SER 23 HB3 0.08 -0.08 -0.02 -0.04 3.93 3.87 3djbB1 GLY 24 H 0.05 0.24 0.14 -0.55 8.43 8.31 3djbB1 GLY 24 HA2 0.10 0.11 0.41 -0.51 4.01 4.12 3djbB1 GLY 24 HA3 0.08 0.08 0.37 -0.51 4.01 4.02 3djbB1 HIS 25 H 0.20 0.13 -1.19 -0.55 8.41 7.02 3djbB1 HIS 25 HA 0.27 0.19 0.91 -0.75 4.63 5.26 3djbB1 HIS 25 HB2 0.04 0.01 -0.03 -0.04 3.26 3.24 3djbB1 HIS 25 HB3 0.04 0.06 -0.01 -0.04 3.20 3.25 3djbB1 HIS 25 HD2 -0.02 0.05 -0.05 -0.04 6.97 6.90 3djbB1 HIS 25 HE1 -0.41 -0.01 0.03 -0.04 7.75 7.32 3djbB1 ASP 26 H 0.14 0.46 0.10 -0.55 8.40 8.56 3djbB1 ASP 26 HA 0.02 0.11 0.45 -0.75 4.63 4.46 3djbB1 ASP 26 HB2 0.08 0.09 0.09 -0.04 2.71 2.93 3djbB1 ASP 26 HB3 0.07 0.01 0.13 -0.04 2.70 2.86 3djbB1 TRP 27 H 0.34 0.12 -0.83 -0.55 7.97 7.05 3djbB1 TRP 27 HA -0.02 0.10 0.45 -0.75 4.62 4.40 3djbB1 TRP 27 HB2 -0.04 0.05 0.00 -0.04 3.23 3.21 3djbB1 TRP 27 HB3 0.02 0.16 0.01 -0.04 3.23 3.37 3djbB1 TRP 27 HD1 -0.97 0.03 -0.07 -0.04 7.22 6.17 3djbB1 TRP 27 HE1 -0.36 0.00 -0.06 -0.04 10.20 9.73 3djbB1 TRP 27 HE3 -0.06 0.03 -0.01 -0.04 7.59 7.50 3djbB1 TRP 27 HZ2 -0.06 0.00 -0.02 -0.04 7.44 7.32 3djbB1 TRP 27 HZ3 -0.05 0.05 0.01 -0.04 7.13 7.10 3djbB1 TRP 27 HH2 0.01 0.02 0.00 -0.04 7.19 7.18 3djbB1 TYR 28 H 0.44 0.30 -0.09 -0.55 8.29 8.39 3djbB1 TYR 28 HA -0.53 -0.00 0.32 -0.75 4.56 3.59 3djbB1 TYR 28 HB2 -0.20 0.12 0.06 -0.04 3.06 3.00 3djbB1 TYR 28 HB3 -0.11 -0.00 0.08 -0.04 2.98 2.90 3djbB1 TYR 28 HD2 0.07 0.01 0.09 -0.04 7.15 7.28 3djbB1 TYR 28 HE2 0.22 0.06 0.07 -0.04 6.85 7.16 3djbB1 HIS 29 H -0.02 0.13 -0.83 -0.55 8.41 7.13 3djbB1 HIS 29 HA -0.12 0.09 0.53 -0.75 4.63 4.37 3djbB1 HIS 29 HB2 -0.09 -0.01 0.03 -0.04 3.26 3.15 3djbB1 HIS 29 HB3 -0.09 0.13 0.09 -0.04 3.20 3.29 3djbB1 HIS 29 HD2 -0.07 -0.01 -0.03 -0.04 6.97 6.81 3djbB1 HIS 29 HE1 0.03 0.10 0.00 -0.04 7.75 7.83 3djbB1 ILE 30 H -0.28 0.31 0.07 -0.55 8.25 7.79 3djbB1 ILE 30 HA -0.43 0.08 0.41 -0.75 4.18 3.48 3djbB1 ILE 30 HB -0.51 -0.02 0.17 -0.04 1.89 1.48 3djbB1 ILE 30 HG12 -0.07 0.34 0.28 -0.04 1.49 2.00 3djbB1 ILE 30 HG13 0.11 -0.09 -0.00 -0.04 1.21 1.18 3djbB1 ILE 30 HG23 -0.02 -0.00 -0.01 -0.04 0.93 0.85 3djbB1 ILE 30 HD13 -0.06 -0.01 -0.01 -0.04 0.88 0.75 3djbB1 ARG 31 H -1.20 0.61 -0.09 -0.55 8.46 7.22 3djbB1 ARG 31 HA -0.45 0.00 0.40 -0.75 4.34 3.53 3djbB1 ARG 31 HB2 -2.12 0.00 0.03 -0.04 1.90 -0.22 3djbB1 ARG 31 HB3 -0.82 0.04 0.05 -0.04 1.80 1.04 3djbB1 ARG 31 HG2 -0.17 0.00 -0.26 -0.04 1.67 1.20 3djbB1 ARG 31 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.56 3djbB1 ARG 31 HD2 0.11 -0.03 -0.04 -0.04 3.22 3.22 3djbB1 ARG 31 HD3 0.48 -0.00 -0.03 -0.04 3.22 3.63 3djbB1 ARG 32 H -0.34 0.41 -0.16 -0.55 8.46 7.80 3djbB1 ARG 32 HA -0.13 -0.09 0.32 -0.75 4.34 3.69 3djbB1 ARG 32 HB2 -0.12 0.30 0.27 -0.04 1.90 2.31 3djbB1 ARG 32 HB3 -0.07 0.10 -0.00 -0.04 1.80 1.79 3djbB1 ARG 32 HG2 -0.05 -0.03 0.05 -0.04 1.67 1.60 3djbB1 ARG 32 HG3 -0.05 -0.08 0.07 -0.04 1.67 1.57 3djbB1 ARG 32 HD2 -0.00 0.07 -0.02 -0.04 3.22 3.22 3djbB1 ARG 32 HD3 -0.01 -0.10 -0.01 -0.04 3.22 3.06 3djbB1 VAL 33 H -0.23 0.35 -0.53 -0.55 8.24 7.27 3djbB1 VAL 33 HA -0.09 0.16 0.53 -0.75 4.13 3.98 3djbB1 VAL 33 HB -0.20 0.08 0.15 -0.04 2.12 2.11 3djbB1 VAL 33 HG13 -0.16 0.03 -0.32 -0.04 0.97 0.48 3djbB1 VAL 33 HG23 -0.16 0.07 0.09 -0.04 0.95 0.91 3djbB1 HIS 34 H -0.09 0.51 0.09 -0.55 8.41 8.38 3djbB1 HIS 34 HA -0.10 -0.03 0.39 -0.75 4.63 4.13 3djbB1 HIS 34 HB2 -0.09 0.02 0.02 -0.04 3.26 3.17 3djbB1 HIS 34 HB3 -0.16 -0.00 0.25 -0.04 3.20 3.25 3djbB1 HIS 34 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.88 3djbB1 HIS 34 HE1 0.07 -0.05 -0.07 -0.04 7.75 7.65 3djbB1 LYS 35 H -0.18 0.67 -0.01 -0.55 8.42 8.35 3djbB1 LYS 35 HA -0.37 -0.09 0.21 -0.75 4.32 3.32 3djbB1 LYS 35 HB2 -0.12 0.16 0.02 -0.04 1.87 1.88 3djbB1 LYS 35 HB3 -0.12 -0.09 0.08 -0.04 1.79 1.62 3djbB1 LYS 35 HG2 -0.14 -0.08 -0.01 -0.04 1.46 1.20 3djbB1 LYS 35 HG3 -0.13 0.09 -0.04 -0.04 1.46 1.35 3djbB1 LYS 35 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.52 3djbB1 LYS 35 HD3 -0.07 0.05 -0.08 -0.04 1.68 1.54 3djbB1 LYS 35 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3djbB1 LYS 35 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.89 3djbB1 ALA 37 HA -0.04 -0.11 0.23 -0.75 4.34 3.67 3djbB1 ALA 37 HB3 -0.02 0.00 0.00 -0.04 1.41 1.36 3djbB1 ILE 38 H -0.11 0.64 -1.31 -0.55 8.25 6.92 3djbB1 ILE 38 HA -0.02 -0.05 0.45 -0.75 4.18 3.80 3djbB1 ILE 38 HB -0.12 0.20 0.25 -0.04 1.89 2.19 3djbB1 ILE 38 HG12 -0.31 0.35 -0.09 -0.04 1.49 1.41 3djbB1 ILE 38 HG13 -0.23 -0.07 -0.03 -0.04 1.21 0.84 3djbB1 ILE 38 HG23 -0.03 -0.04 -0.10 -0.04 0.93 0.72 3djbB1 ILE 38 HD13 0.05 -0.04 -0.07 -0.04 0.88 0.78 3djbB1 SER 39 H -0.06 0.54 0.24 -0.55 8.46 8.63 3djbB1 SER 39 HA -0.02 -0.03 0.26 -0.75 4.49 3.93 3djbB1 SER 39 HB2 -0.04 0.09 -0.03 -0.04 3.95 3.93 3djbB1 SER 39 HB3 -0.03 -0.04 -0.00 -0.04 3.93 3.82 3djbB1 LEU 40 H -0.03 0.14 -0.95 -0.55 8.37 6.99 3djbB1 LEU 40 HA -0.01 0.00 0.36 -0.75 4.35 3.94 3djbB1 LEU 40 HB2 -0.03 0.10 -0.08 -0.04 1.64 1.60 3djbB1 LEU 40 HB3 -0.02 0.06 -0.06 -0.04 1.64 1.58 3djbB1 LEU 40 HG -0.01 -0.18 -0.11 -0.04 1.64 1.30 3djbB1 LEU 40 HD13 -0.02 0.00 -0.28 -0.04 0.93 0.59 3djbB1 LEU 40 HD23 -0.02 0.05 -0.13 -0.04 0.89 0.74 3djbB1 SER 41 H -0.01 0.68 0.11 -0.55 8.46 8.69 3djbB1 SER 41 HA 0.00 -0.01 0.47 -0.75 4.49 4.19 3djbB1 SER 41 HB2 0.01 0.17 0.15 -0.04 3.95 4.24 3djbB1 SER 41 HB3 0.00 0.18 0.23 -0.04 3.93 4.30 3djbB1 GLU 42 H -0.00 0.55 -0.13 -0.55 8.60 8.47 3djbB1 GLU 42 HA 0.01 -0.02 0.39 -0.75 4.29 3.91 3djbB1 GLU 42 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 3djbB1 GLU 42 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 3djbB1 GLU 42 HG2 -0.01 0.26 -0.14 -0.04 2.34 2.41 3djbB1 GLU 42 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 3djbB1 GLN 43 H 0.00 0.04 -1.13 -0.55 8.47 6.84 3djbB1 GLN 43 HA 0.00 0.05 0.55 -0.75 4.36 4.20 3djbB1 GLN 43 HB2 -0.00 0.14 -0.21 -0.04 2.15 2.03 3djbB1 GLN 43 HB3 -0.00 0.09 -0.01 -0.04 2.02 2.06 3djbB1 GLN 43 HG2 -0.00 -0.12 0.13 -0.04 2.40 2.36 3djbB1 GLN 43 HG3 -0.00 -0.03 0.22 -0.04 2.39 2.53 3djbB1 GLN 43 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 3djbB1 GLN 43 HE22 -0.00 -0.04 0.05 -0.04 7.69 7.66 3djbB1 GLU 44 H 0.00 0.34 0.38 -0.55 8.60 8.77 3djbB1 GLU 44 HA 0.00 0.13 0.97 -0.75 4.29 4.64 3djbB1 GLU 44 HB2 0.00 0.15 0.04 -0.04 2.09 2.25 3djbB1 GLU 44 HB3 0.00 -0.09 0.12 -0.04 1.99 1.98 3djbB1 GLU 44 HG2 -0.00 0.11 -0.28 -0.04 2.34 2.12 3djbB1 GLU 44 HG3 -0.00 -0.10 -0.01 -0.04 2.34 2.19 3djbB1 GLY 45 H 0.01 0.67 0.47 -0.55 8.43 9.02 3djbB1 GLY 45 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 3djbB1 GLY 45 HA3 0.01 0.06 0.82 -0.51 4.01 4.40 3djbB1 GLY 46 H 0.03 0.07 0.14 -0.55 8.43 8.12 3djbB1 GLY 46 HA2 0.04 -0.07 0.38 -0.51 4.01 3.86 3djbB1 GLY 46 HA3 0.03 0.15 0.30 -0.51 4.01 3.98 3djbB1 ASN 47 H 0.07 0.08 0.12 -0.55 8.53 8.25 3djbB1 ASN 47 HA 0.06 0.09 0.47 -0.75 4.76 4.62 3djbB1 ASN 47 HB2 0.09 0.05 0.13 -0.04 2.88 3.11 3djbB1 ASN 47 HB3 0.08 -0.01 0.21 -0.04 2.79 3.03 3djbB1 ASN 47 HD21 0.13 0.02 -0.02 -0.04 7.03 7.12 3djbB1 ASN 47 HD22 0.12 0.06 0.02 -0.04 7.74 7.89 3djbB1 ARG 48 H 0.06 0.23 0.22 -0.55 8.46 8.42 3djbB1 ARG 48 HA 0.05 0.15 0.29 -0.75 4.34 4.08 3djbB1 ARG 48 HB2 0.08 -0.10 0.19 -0.04 1.90 2.04 3djbB1 ARG 48 HB3 0.10 0.03 0.02 -0.04 1.80 1.91 3djbB1 ARG 48 HG2 0.04 0.13 0.07 -0.04 1.67 1.87 3djbB1 ARG 48 HG3 0.04 -0.00 0.05 -0.04 1.67 1.71 3djbB1 ARG 48 HD2 0.04 0.06 0.02 -0.04 3.22 3.29 3djbB1 ARG 48 HD3 0.02 0.02 0.01 -0.04 3.22 3.24 3djbB1 PHE 49 H 0.22 0.07 -0.03 -0.55 8.34 8.05 3djbB1 PHE 49 HA 0.03 0.04 0.28 -0.75 4.62 4.21 3djbB1 PHE 49 HB2 0.02 -0.05 0.09 -0.04 3.15 3.17 3djbB1 PHE 49 HB3 0.01 -0.06 0.00 -0.04 3.06 2.97 3djbB1 PHE 49 HD2 0.02 -0.05 -0.08 -0.04 7.28 7.13 3djbB1 PHE 49 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 3djbB1 PHE 49 HZ -0.01 0.11 -0.04 -0.04 7.32 7.34 3djbB1 ILE 50 H 0.12 -0.01 -0.39 -0.55 8.25 7.42 3djbB1 ILE 50 HA -0.22 0.03 0.40 -0.75 4.18 3.64 3djbB1 ILE 50 HB -0.03 0.00 0.14 -0.04 1.89 1.96 3djbB1 ILE 50 HG12 -0.02 0.05 -0.02 -0.04 1.49 1.46 3djbB1 ILE 50 HG13 0.14 -0.10 -0.02 -0.04 1.21 1.19 3djbB1 ILE 50 HG23 -0.38 0.00 -0.20 -0.04 0.93 0.31 3djbB1 ILE 50 HD13 0.16 -0.02 0.03 -0.04 0.88 1.00 3djbB1 ILE 51 H -0.03 0.47 0.05 -0.55 8.25 8.19 3djbB1 ILE 51 HA -0.08 -0.05 0.26 -0.75 4.18 3.56 3djbB1 ILE 51 HB 0.01 0.02 0.10 -0.04 1.89 1.98 3djbB1 ILE 51 HG12 -0.03 0.06 0.07 -0.04 1.49 1.56 3djbB1 ILE 51 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.11 3djbB1 ILE 51 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.73 3djbB1 ILE 51 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.67 3djbB1 GLU 52 H 0.00 0.51 -0.26 -0.55 8.60 8.31 3djbB1 GLU 52 HA 0.08 0.04 0.17 -0.75 4.29 3.83 3djbB1 GLU 52 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 3djbB1 GLU 52 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 3djbB1 GLU 52 HG2 0.30 0.07 -0.11 -0.04 2.34 2.56 3djbB1 GLU 52 HG3 0.12 -0.00 -0.18 -0.04 2.34 2.24 3djbB1 ALA 54 HA -0.05 -0.14 0.29 -0.75 4.34 3.69 3djbB1 ALA 54 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.28 3djbB1 ALA 55 H -0.09 0.80 -0.23 -0.55 8.40 8.34 3djbB1 ALA 55 HA -0.31 -0.04 0.33 -0.75 4.34 3.57 3djbB1 ALA 55 HB3 -0.08 0.00 0.04 -0.04 1.41 1.33 3djbB1 LEU 56 H -0.07 0.61 -0.01 -0.55 8.37 8.35 3djbB1 LEU 56 HA 0.01 0.07 0.51 -0.75 4.35 4.18 3djbB1 LEU 56 HB2 -0.11 0.32 0.05 -0.04 1.64 1.85 3djbB1 LEU 56 HB3 0.01 -0.09 -0.12 -0.04 1.64 1.40 3djbB1 LEU 56 HG -0.17 -0.02 -0.01 -0.04 1.64 1.41 3djbB1 LEU 56 HD13 -0.64 -0.00 0.02 -0.04 0.93 0.26 3djbB1 LEU 56 HD23 0.08 -0.03 -0.08 -0.04 0.89 0.82 3djbB1 LEU 57 H 0.07 0.69 -0.18 -0.55 8.37 8.41 3djbB1 LEU 57 HA 0.07 0.14 0.94 -0.75 4.35 4.74 3djbB1 LEU 57 HB2 0.06 0.08 -0.04 -0.04 1.64 1.70 3djbB1 LEU 57 HB3 0.09 -0.06 0.08 -0.04 1.64 1.70 3djbB1 LEU 57 HG 0.08 -0.02 -0.47 -0.04 1.64 1.18 3djbB1 LEU 57 HD13 0.15 -0.01 -0.12 -0.04 0.93 0.92 3djbB1 LEU 57 HD23 0.15 0.02 -0.05 -0.04 0.89 0.97 3djbB1 HIS 58 H 0.34 0.38 -0.00 -0.55 8.41 8.58 3djbB1 HIS 58 HA -0.00 0.09 0.41 -0.75 4.63 4.38 3djbB1 HIS 58 HB2 -0.01 0.04 0.01 -0.04 3.26 3.26 3djbB1 HIS 58 HB3 -0.02 0.05 -0.00 -0.04 3.20 3.19 3djbB1 HIS 58 HD2 0.01 0.00 -0.11 -0.04 6.97 6.82 3djbB1 HIS 58 HE1 -0.19 0.00 0.08 -0.04 7.75 7.61 3djbB1 ASP 59 H -0.28 0.13 -0.32 -0.55 8.40 7.38 3djbB1 ASP 59 HA -0.26 0.15 0.58 -0.75 4.63 4.35 3djbB1 ASP 59 HB2 -0.27 0.02 0.00 -0.04 2.71 2.42 3djbB1 ASP 59 HB3 -0.13 0.02 -0.08 -0.04 2.70 2.46 3djbB1 VAL 60 H -0.04 0.18 -0.33 -0.55 8.24 7.50 3djbB1 VAL 60 HA -0.06 0.11 0.38 -0.75 4.13 3.81 3djbB1 VAL 60 HB 0.03 0.10 0.06 -0.04 2.12 2.27 3djbB1 VAL 60 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.86 3djbB1 VAL 60 HG23 -0.06 -0.01 -0.01 -0.04 0.95 0.82 3djbB1 ALA 61 H -0.01 0.21 -0.46 -0.55 8.40 7.59 3djbB1 ALA 61 HA 0.01 0.04 0.83 -0.75 4.34 4.47 3djbB1 ALA 61 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 3djbB1 ASP 62 H -0.04 0.13 -0.22 -0.55 8.40 7.72 3djbB1 ASP 62 HA -0.02 0.04 0.21 -0.75 4.63 4.11 3djbB1 ASP 62 HB2 -0.06 0.04 0.14 -0.04 2.71 2.79 3djbB1 ASP 62 HB3 -0.06 0.24 0.16 -0.04 2.70 2.99 3djbB1 LEU 65 HA -0.02 -0.00 0.18 -0.75 4.35 3.76 3djbB1 LEU 65 HB2 -0.02 -0.01 0.15 -0.04 1.64 1.72 3djbB1 LEU 65 HB3 -0.02 -0.00 0.10 -0.04 1.64 1.68 3djbB1 LEU 65 HG -0.03 0.04 -0.13 -0.04 1.64 1.48 3djbB1 LEU 65 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 3djbB1 LEU 65 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.84 3djbB1 ASN 66 H -0.02 0.15 -0.82 -0.55 8.53 7.30 3djbB1 ASN 66 HA -0.03 0.10 0.47 -0.75 4.76 4.54 3djbB1 ASN 66 HB2 -0.02 0.10 -0.01 -0.04 2.88 2.92 3djbB1 ASN 66 HB3 -0.02 -0.06 -0.37 -0.04 2.79 2.29 3djbB1 ASN 66 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 3djbB1 ASN 66 HD22 -0.01 -0.04 -0.46 -0.04 7.74 7.19 3djbB1 GLU 67 H -0.01 0.08 -0.28 -0.55 8.60 7.84 3djbB1 GLU 67 HA -0.01 0.12 0.34 -0.75 4.29 3.99 3djbB1 GLU 67 HB2 -0.00 0.21 -0.20 -0.04 2.09 2.05 3djbB1 GLU 67 HB3 0.00 -0.19 -0.04 -0.04 1.99 1.73 3djbB1 GLU 67 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 3djbB1 GLU 67 HG3 0.00 0.01 -0.12 -0.04 2.34 2.19 3djbB1 SER 68 H 0.00 0.15 -0.00 -0.55 8.46 8.07 3djbB1 SER 68 HA -0.00 0.12 0.74 -0.75 4.49 4.60 3djbB1 SER 68 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 3djbB1 SER 68 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 3djbB1 GLU 69 H -0.00 0.20 0.15 -0.55 8.60 8.41 3djbB1 GLU 69 HA 0.00 0.13 0.38 -0.75 4.29 4.05 3djbB1 GLU 70 H 0.01 0.13 0.18 -0.55 8.60 8.37 3djbB1 GLU 70 HA 0.01 0.12 0.48 -0.75 4.29 4.15 3djbB1 GLU 70 HB2 0.01 -0.01 0.18 -0.04 2.09 2.23 3djbB1 GLU 70 HB3 0.01 -0.00 0.19 -0.04 1.99 2.15 3djbB1 GLU 70 HG2 0.02 0.02 0.11 -0.04 2.34 2.45 3djbB1 GLU 70 HG3 0.02 0.01 0.08 -0.04 2.34 2.41 3djbB1 ALA 71 H 0.01 0.56 -0.79 -0.55 8.40 7.64 3djbB1 ALA 71 HA 0.02 0.11 0.68 -0.75 4.34 4.40 3djbB1 ALA 71 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 3djbB1 GLY 72 H 0.02 0.29 0.03 -0.55 8.43 8.22 3djbB1 GLY 72 HA2 0.03 0.13 0.43 -0.51 4.01 4.09 3djbB1 GLY 72 HA3 0.02 0.21 0.32 -0.51 4.01 4.05 3djbB1 LYS 74 HA 0.05 -0.13 0.33 -0.75 4.32 3.81 3djbB1 LYS 74 HB2 0.04 0.02 0.10 -0.04 1.87 1.98 3djbB1 LYS 74 HB3 0.04 0.15 -0.04 -0.04 1.79 1.90 3djbB1 LYS 74 HG2 0.04 -0.13 0.10 -0.04 1.46 1.43 3djbB1 LYS 74 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 3djbB1 LYS 74 HD2 0.04 0.08 -0.12 -0.04 1.69 1.65 3djbB1 LYS 74 HD3 0.06 -0.01 -0.31 -0.04 1.68 1.39 3djbB1 LYS 74 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 3djbB1 LYS 74 HE3 0.04 -0.09 0.03 -0.04 2.99 2.93 3djbB1 LYS 75 H 0.06 0.26 -3.47 -0.55 8.42 4.72 3djbB1 LYS 75 HA 0.10 0.03 0.47 -0.75 4.32 4.17 3djbB1 LYS 75 HB2 0.06 0.04 0.07 -0.04 1.87 1.99 3djbB1 LYS 75 HB3 0.07 0.22 0.19 -0.04 1.79 2.23 3djbB1 LYS 75 HG2 0.12 -0.00 -0.18 -0.04 1.46 1.35 3djbB1 LYS 75 HG3 0.14 -0.09 0.01 -0.04 1.46 1.49 3djbB1 LYS 75 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3djbB1 LYS 75 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 3djbB1 LYS 75 HE2 0.03 -0.11 0.01 -0.04 2.99 2.87 3djbB1 LYS 75 HE3 -0.00 0.31 0.07 -0.04 2.99 3.33 3djbB1 VAL 76 H 0.09 0.49 0.33 -0.55 8.24 8.61 3djbB1 VAL 76 HA 0.18 0.10 0.52 -0.75 4.13 4.18 3djbB1 VAL 76 HB 0.09 0.01 0.00 -0.04 2.12 2.18 3djbB1 VAL 76 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 3djbB1 VAL 76 HG23 0.10 0.08 -0.06 -0.04 0.95 1.03 3djbB1 SER 77 H 0.08 0.17 -0.13 -0.55 8.46 8.03 3djbB1 SER 77 HA 0.06 0.02 0.33 -0.75 4.49 4.15 3djbB1 SER 77 HB2 0.05 0.05 0.07 -0.04 3.95 4.08 3djbB1 SER 77 HB3 0.06 0.01 0.17 -0.04 3.93 4.13 3djbB1 ASP 78 H 0.07 0.59 -0.13 -0.55 8.40 8.39 3djbB1 ASP 78 HA 0.01 -0.02 0.34 -0.75 4.63 4.21 3djbB1 ASP 78 HB2 0.04 -0.06 0.11 -0.04 2.71 2.75 3djbB1 ASP 78 HB3 0.04 -0.01 0.11 -0.04 2.70 2.79 3djbB1 TRP 79 H 0.17 0.26 -1.01 -0.55 7.97 6.84 3djbB1 TRP 79 HA -0.20 0.09 0.64 -0.75 4.62 4.40 3djbB1 TRP 79 HB2 -0.37 0.13 0.08 -0.04 3.23 3.03 3djbB1 TRP 79 HB3 -0.24 0.16 0.17 -0.04 3.23 3.29 3djbB1 TRP 79 HD1 -0.29 0.02 -0.14 -0.04 7.22 6.77 3djbB1 TRP 79 HE1 -0.25 -0.03 -0.11 -0.04 10.20 9.77 3djbB1 TRP 79 HE3 -0.35 0.04 0.03 -0.04 7.59 7.26 3djbB1 TRP 79 HZ2 -0.11 -0.03 -0.19 -0.04 7.44 7.08 3djbB1 TRP 79 HZ3 -0.04 0.00 -0.01 -0.04 7.13 7.04 3djbB1 TRP 79 HH2 -0.02 0.01 -0.06 -0.04 7.19 7.08 3djbB1 LEU 80 H 0.03 0.65 0.10 -0.55 8.37 8.60 3djbB1 LEU 80 HA -0.31 0.03 0.26 -0.75 4.35 3.58 3djbB1 LEU 80 HB2 -0.02 0.12 0.08 -0.04 1.64 1.78 3djbB1 LEU 80 HB3 -0.03 -0.10 0.02 -0.04 1.64 1.48 3djbB1 LEU 80 HG 0.11 0.27 0.06 -0.04 1.64 2.04 3djbB1 LEU 80 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 3djbB1 LEU 80 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 3djbB1 GLU 81 H -0.15 0.22 -0.85 -0.55 8.60 7.27 3djbB1 GLU 81 HA -0.11 -0.05 0.43 -0.75 4.29 3.82 3djbB1 GLU 81 HB2 -0.10 0.21 -0.00 -0.04 2.09 2.16 3djbB1 GLU 81 HB3 -0.10 -0.02 -0.07 -0.04 1.99 1.76 3djbB1 GLU 81 HG2 -0.03 0.12 -0.07 -0.04 2.34 2.32 3djbB1 GLU 81 HG3 -0.02 -0.00 -0.06 -0.04 2.34 2.22 3djbB1 GLU 82 H -0.34 0.36 -0.06 -0.55 8.60 8.02 3djbB1 GLU 82 HA -0.37 0.00 0.41 -0.75 4.29 3.58 3djbB1 GLU 82 HB2 -0.23 0.01 0.18 -0.04 2.09 2.01 3djbB1 GLU 82 HB3 -0.68 0.14 0.20 -0.04 1.99 1.61 3djbB1 GLU 82 HG2 -0.51 0.01 -0.21 -0.04 2.34 1.59 3djbB1 GLU 82 HG3 -0.24 -0.05 0.06 -0.04 2.34 2.07 3djbB1 LEU 83 H -0.69 0.39 -0.49 -0.55 8.37 7.03 3djbB1 LEU 83 HA -0.36 0.07 0.51 -0.75 4.35 3.81 3djbB1 LEU 83 HB2 -0.78 0.06 -0.06 -0.04 1.64 0.82 3djbB1 LEU 83 HB3 -0.23 -0.01 -0.07 -0.04 1.64 1.28 3djbB1 LEU 83 HG -0.27 -0.04 -0.08 -0.04 1.64 1.20 3djbB1 LEU 83 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.87 3djbB1 LEU 83 HD23 -1.01 0.01 -0.14 -0.04 0.89 -0.29 3djbB1 HIS 84 H -0.32 0.43 -0.76 -0.55 8.41 7.22 3djbB1 HIS 84 HA -0.09 -0.05 0.40 -0.75 4.63 4.13 3djbB1 HIS 84 HB2 -0.10 0.11 -0.34 -0.04 3.26 2.89 3djbB1 HIS 84 HB3 -0.07 -0.14 0.03 -0.04 3.20 2.98 3djbB1 HIS 84 HD2 -0.06 -0.08 0.03 -0.04 6.97 6.82 3djbB1 HIS 84 HE1 -0.05 -0.04 -0.01 -0.04 7.75 7.60 3djbB1 VAL 85 H 0.04 0.17 -0.01 -0.55 8.24 7.88 3djbB1 VAL 85 HA 0.06 0.10 0.74 -0.75 4.13 4.28 3djbB1 VAL 85 HB 0.03 0.01 0.00 -0.04 2.12 2.12 3djbB1 VAL 85 HG13 0.14 -0.05 -0.14 -0.04 0.97 0.89 3djbB1 VAL 85 HG23 0.12 0.03 -0.33 -0.04 0.95 0.73 3djbB1 GLU 86 H 0.02 0.20 0.06 -0.55 8.60 8.33 3djbB1 GLU 86 HA 0.01 0.08 0.40 -0.75 4.29 4.02 3djbB1 GLU 86 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 3djbB1 GLU 86 HB3 0.01 -0.15 0.03 -0.04 1.99 1.84 3djbB1 GLU 86 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 3djbB1 GLU 86 HG3 -0.02 0.07 0.08 -0.04 2.34 2.43 3djbB1 GLU 87 H 0.02 0.21 0.22 -0.55 8.60 8.49 3djbB1 GLU 87 HA 0.03 0.09 0.41 -0.75 4.29 4.07 3djbB1 GLU 87 HB2 0.01 0.07 0.15 -0.04 2.09 2.29 3djbB1 GLU 87 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 3djbB1 GLU 87 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.24 3djbB1 GLU 87 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 3djbB1 GLU 88 H 0.02 -0.01 -0.59 -0.55 8.60 7.47 3djbB1 GLU 88 HA 0.01 0.10 0.32 -0.75 4.29 3.96 3djbB1 GLU 88 HB2 0.01 -0.02 0.05 -0.04 2.09 2.08 3djbB1 GLU 88 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 3djbB1 GLU 88 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 3djbB1 GLU 88 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 3djbB1 GLU 89 H 0.06 0.73 -0.25 -0.55 8.60 8.60 3djbB1 GLU 89 HA 0.12 0.18 0.87 -0.75 4.29 4.71 3djbB1 GLU 89 HB2 0.11 0.05 0.04 -0.04 2.09 2.25 3djbB1 GLU 89 HB3 0.16 0.01 -0.08 -0.04 1.99 2.04 3djbB1 GLU 89 HG2 0.13 0.02 -0.03 -0.04 2.34 2.42 3djbB1 GLU 89 HG3 0.08 -0.05 -0.16 -0.04 2.34 2.17 3djbB1 SER 90 H 0.07 0.52 -0.02 -0.55 8.46 8.48 3djbB1 SER 90 HA 0.04 0.03 0.37 -0.75 4.49 4.18 3djbB1 SER 90 HB2 0.04 0.19 -0.02 -0.04 3.95 4.11 3djbB1 SER 90 HB3 0.04 -0.07 0.04 -0.04 3.93 3.89 3djbB1 LYS 91 H 0.05 0.55 -0.15 -0.55 8.42 8.31 3djbB1 LYS 91 HA 0.05 0.04 0.28 -0.75 4.32 3.93 3djbB1 LYS 91 HB2 0.02 0.03 0.11 -0.04 1.87 1.98 3djbB1 LYS 91 HB3 0.01 0.04 -0.06 -0.04 1.79 1.74 3djbB1 LYS 91 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 3djbB1 LYS 91 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.34 3djbB1 LYS 91 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 3djbB1 LYS 91 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 3djbB1 LYS 91 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3djbB1 LYS 91 HE3 0.01 0.00 -0.01 -0.04 2.99 2.94 3djbB1 HIS 92 H 0.15 0.34 -0.74 -0.55 8.41 7.61 3djbB1 HIS 92 HA 0.02 0.09 0.63 -0.75 4.63 4.62 3djbB1 HIS 92 HB2 0.00 0.01 0.06 -0.04 3.26 3.30 3djbB1 HIS 92 HB3 0.03 0.14 0.12 -0.04 3.20 3.45 3djbB1 HIS 92 HD2 0.13 0.01 0.17 -0.04 6.97 7.24 3djbB1 HIS 92 HE1 0.03 -0.14 0.05 -0.04 7.75 7.65 3djbB1 VAL 93 H 0.08 0.38 0.08 -0.55 8.24 8.23 3djbB1 VAL 93 HA -0.10 0.09 0.49 -0.75 4.13 3.86 3djbB1 VAL 93 HB 0.00 -0.06 0.22 -0.04 2.12 2.23 3djbB1 VAL 93 HG13 -0.06 0.05 -0.11 -0.04 0.97 0.80 3djbB1 VAL 93 HG23 -0.10 0.03 -0.03 -0.04 0.95 0.81 3djbB1 LEU 94 H 0.05 0.42 0.05 -0.55 8.37 8.35 3djbB1 LEU 94 HA 0.05 0.07 0.21 -0.75 4.35 3.92 3djbB1 LEU 94 HB2 0.06 -0.01 0.00 -0.04 1.64 1.65 3djbB1 LEU 94 HB3 0.06 -0.04 -0.00 -0.04 1.64 1.61 3djbB1 LEU 94 HG 0.09 0.10 -0.41 -0.04 1.64 1.38 3djbB1 LEU 94 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 3djbB1 LEU 94 HD23 0.05 0.09 -0.19 -0.04 0.89 0.80 3djbB1 HIS 95 H 0.17 0.06 -1.66 -0.55 8.41 6.44 3djbB1 HIS 95 HA 0.04 0.10 0.53 -0.75 4.63 4.54 3djbB1 HIS 95 HB2 0.09 0.54 0.23 -0.04 3.26 4.08 3djbB1 HIS 95 HB3 0.15 0.12 0.23 -0.04 3.20 3.66 3djbB1 HIS 95 HD2 0.15 -0.05 0.06 -0.04 6.97 7.08 3djbB1 HIS 95 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 3djbB1 ILE 96 H 0.12 0.38 0.14 -0.55 8.25 8.34 3djbB1 ILE 96 HA -0.16 -0.01 0.39 -0.75 4.18 3.65 3djbB1 ILE 96 HB -0.04 0.05 0.04 -0.04 1.89 1.90 3djbB1 ILE 96 HG12 -0.03 0.22 0.25 -0.04 1.49 1.90 3djbB1 ILE 96 HG13 -0.05 0.08 -0.04 -0.04 1.21 1.15 3djbB1 ILE 96 HG23 0.08 -0.04 0.10 -0.04 0.93 1.04 3djbB1 ILE 96 HD13 -0.13 -0.04 -0.08 -0.04 0.88 0.60 3djbB1 ILE 97 H 0.00 0.25 -0.72 -0.55 8.25 7.23 3djbB1 ILE 97 HA 0.03 0.02 0.21 -0.75 4.18 3.69 3djbB1 ILE 97 HB 0.03 0.04 -0.10 -0.04 1.89 1.82 3djbB1 ILE 97 HG12 0.06 0.03 -0.04 -0.04 1.49 1.50 3djbB1 ILE 97 HG13 0.06 -0.00 -0.18 -0.04 1.21 1.05 3djbB1 ILE 97 HG23 0.04 0.06 -0.28 -0.04 0.93 0.71 3djbB1 ILE 97 HD13 0.06 -0.02 -0.24 -0.04 0.88 0.64 3djbB1 ALA 98 H -0.06 0.50 -0.67 -0.55 8.40 7.62 3djbB1 ALA 98 HA -0.01 0.08 0.68 -0.75 4.34 4.34 3djbB1 ALA 98 HB3 -0.06 -0.03 0.08 -0.04 1.41 1.36 3djbB1 ASN 99 H -0.10 0.09 -0.04 -0.55 8.53 7.93 3djbB1 ASN 99 HA -0.03 0.12 0.36 -0.75 4.76 4.45 3djbB1 ASN 99 HB2 -0.07 -0.00 0.17 -0.04 2.88 2.93 3djbB1 ASN 99 HB3 -0.04 0.01 0.08 -0.04 2.79 2.80 3djbB1 ASN 99 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.88 3djbB1 ASN 99 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 3djbB1 SER 112 HA 0.07 -0.06 0.28 -0.75 4.49 4.01 3djbB1 SER 112 HB2 0.15 0.10 0.12 -0.04 3.95 4.28 3djbB1 SER 112 HB3 0.14 0.05 0.20 -0.04 3.93 4.28 3djbB1 ILE 113 H 0.06 0.12 0.13 -0.55 8.25 8.01 3djbB1 ILE 113 HA 0.03 0.15 0.31 -0.75 4.18 3.92 3djbB1 ILE 113 HB 0.03 0.07 0.13 -0.04 1.89 2.08 3djbB1 ILE 113 HG12 0.02 -0.00 -0.38 -0.04 1.49 1.09 3djbB1 ILE 113 HG13 0.02 0.04 0.00 -0.04 1.21 1.23 3djbB1 ILE 113 HG23 0.05 -0.03 0.12 -0.04 0.93 1.03 3djbB1 ILE 113 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 3djbB1 GLU 114 H 0.10 0.03 -0.11 -0.55 8.60 8.07 3djbB1 GLU 114 HA 0.01 0.09 0.34 -0.75 4.29 3.98 3djbB1 GLU 114 HB2 0.04 -0.04 0.09 -0.04 2.09 2.13 3djbB1 GLU 114 HB3 -0.13 0.14 -0.10 -0.04 1.99 1.87 3djbB1 GLU 114 HG2 -0.00 0.07 0.09 -0.04 2.34 2.45 3djbB1 GLU 114 HG3 0.02 0.06 0.07 -0.04 2.34 2.45 3djbB1 GLY 115 H 0.07 0.05 -0.20 -0.55 8.43 7.80 3djbB1 GLY 115 HA2 -0.04 0.08 0.37 -0.51 4.01 3.91 3djbB1 GLY 115 HA3 0.02 0.08 0.12 -0.51 4.01 3.72 3djbB1 LYS 116 H 0.03 0.75 -0.09 -0.55 8.42 8.56 3djbB1 LYS 116 HA 0.00 0.03 0.33 -0.75 4.32 3.93 3djbB1 LYS 116 HB2 0.02 0.21 0.10 -0.04 1.87 2.16 3djbB1 LYS 116 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 3djbB1 LYS 116 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 3djbB1 LYS 116 HG3 0.01 0.03 0.10 -0.04 1.46 1.56 3djbB1 LYS 116 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3djbB1 LYS 116 HD3 0.02 0.10 -0.06 -0.04 1.68 1.70 3djbB1 LYS 116 HE2 0.02 -0.07 -0.10 -0.04 2.99 2.80 3djbB1 LYS 116 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 3djbB1 LEU 117 H -0.00 0.48 -0.44 -0.55 8.37 7.86 3djbB1 LEU 117 HA -0.01 -0.05 0.47 -0.75 4.35 4.00 3djbB1 LEU 117 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 3djbB1 LEU 117 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 3djbB1 LEU 117 HG 0.00 -0.02 -0.05 -0.04 1.64 1.53 3djbB1 LEU 117 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 3djbB1 LEU 117 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.69 3djbB1 VAL 118 H -0.04 0.46 0.10 -0.55 8.24 8.21 3djbB1 VAL 118 HA -0.08 0.05 0.38 -0.75 4.13 3.72 3djbB1 VAL 118 HB -0.08 0.05 0.14 -0.04 2.12 2.19 3djbB1 VAL 118 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 3djbB1 VAL 118 HG23 -0.08 0.05 0.07 -0.04 0.95 0.95 3djbB1 GLN 119 H -0.04 0.59 -0.23 -0.55 8.47 8.23 3djbB1 GLN 119 HA -0.05 0.03 0.38 -0.75 4.36 3.97 3djbB1 GLN 119 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.10 3djbB1 GLN 119 HB3 -0.02 0.13 0.05 -0.04 2.02 2.14 3djbB1 GLN 119 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 3djbB1 GLN 119 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 3djbB1 GLN 119 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 3djbB1 GLN 119 HE22 -0.01 0.03 0.01 -0.04 7.69 7.69 3djbB1 ASP 120 H -0.03 0.40 -0.23 -0.55 8.40 8.00 3djbB1 ASP 120 HA -0.01 0.09 0.53 -0.75 4.63 4.49 3djbB1 ASP 120 HB2 -0.02 0.08 0.21 -0.04 2.71 2.94 3djbB1 ASP 120 HB3 -0.01 -0.15 0.02 -0.04 2.70 2.52 3djbB1 ALA 121 H -0.05 0.51 -0.23 -0.55 8.40 8.08 3djbB1 ALA 121 HA -0.03 0.00 0.57 -0.75 4.34 4.13 3djbB1 ALA 121 HB3 -0.06 0.06 0.16 -0.04 1.41 1.53 3djbB1 ASP 122 H -0.04 0.20 -0.34 -0.55 8.40 7.66 3djbB1 ASP 122 HA 0.01 0.16 0.80 -0.75 4.63 4.84 3djbB1 ASP 122 HB2 -0.12 0.04 0.02 -0.04 2.71 2.60 3djbB1 ASP 122 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 3djbB1 ARG 123 H -0.00 0.47 0.02 -0.55 8.46 8.39 3djbB1 ARG 123 HA 0.01 0.08 0.35 -0.75 4.34 4.03 3djbB1 ARG 123 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 3djbB1 ARG 123 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 3djbB1 ARG 123 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 3djbB1 ARG 123 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 3djbB1 ARG 123 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.17 3djbB1 ARG 123 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 3djbB1 LEU 124 H -0.00 0.32 -0.37 -0.55 8.37 7.78 3djbB1 LEU 124 HA 0.01 -0.02 0.31 -0.75 4.35 3.89 3djbB1 LEU 124 HB2 -0.01 0.13 0.01 -0.04 1.64 1.73 3djbB1 LEU 124 HB3 -0.00 -0.08 -0.08 -0.04 1.64 1.43 3djbB1 LEU 124 HG -0.00 0.08 0.07 -0.04 1.64 1.74 3djbB1 LEU 124 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 3djbB1 LEU 124 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 3djbB1 ASP 125 H 0.02 0.26 -0.84 -0.55 8.40 7.29 3djbB1 ASP 125 HA 0.01 0.02 0.41 -0.75 4.63 4.32 3djbB1 ASP 125 HB2 0.04 0.09 0.04 -0.04 2.71 2.84 3djbB1 ASP 125 HB3 0.11 0.19 0.16 -0.04 2.70 3.11 3djbB1 ALA 126 H 0.01 0.06 -0.33 -0.55 8.40 7.59 3djbB1 ALA 126 HA -0.02 0.07 0.66 -0.75 4.34 4.30 3djbB1 ALA 126 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 3djbB1 LEU 127 H 0.02 0.14 0.17 -0.55 8.37 8.15 3djbB1 LEU 127 HA 0.03 0.13 0.76 -0.75 4.35 4.52 3djbB1 LEU 127 HB2 0.04 -0.01 -0.04 -0.04 1.64 1.60 3djbB1 LEU 127 HB3 0.07 -0.03 0.02 -0.04 1.64 1.66 3djbB1 LEU 127 HG 0.03 0.11 0.07 -0.04 1.64 1.81 3djbB1 LEU 127 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 3djbB1 LEU 127 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.74 3djbB1 GLY 128 H 0.02 0.18 0.08 -0.55 8.43 8.16 3djbB1 GLY 128 HA2 0.10 0.16 0.39 -0.51 4.01 4.15 3djbB1 GLY 128 HA3 0.03 0.17 0.68 -0.51 4.01 4.38 3djbB1 ALA 129 H 0.08 0.19 0.15 -0.55 8.40 8.28 3djbB1 ALA 129 HA 0.10 0.05 0.36 -0.75 4.34 4.10 3djbB1 ALA 129 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3djbB1 ILE 130 H 0.01 0.12 -0.23 -0.55 8.25 7.59 3djbB1 ILE 130 HA 0.01 -0.01 0.27 -0.75 4.18 3.69 3djbB1 ILE 130 HB -0.01 0.14 -0.17 -0.04 1.89 1.81 3djbB1 ILE 130 HG12 -0.00 -0.09 -0.00 -0.04 1.49 1.35 3djbB1 ILE 130 HG13 -0.00 0.10 -0.04 -0.04 1.21 1.22 3djbB1 ILE 130 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 3djbB1 ILE 130 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 3djbB1 GLY 131 H -0.00 0.27 -0.60 -0.55 8.43 7.55 3djbB1 GLY 131 HA2 -0.04 0.05 0.30 -0.51 4.01 3.80 3djbB1 GLY 131 HA3 -0.00 0.20 0.18 -0.51 4.01 3.88 3djbB1 ILE 132 H -0.05 0.37 -0.12 -0.55 8.25 7.90 3djbB1 ILE 132 HA 0.14 -0.02 0.32 -0.75 4.18 3.87 3djbB1 ILE 132 HB -0.18 0.19 0.18 -0.04 1.89 2.04 3djbB1 ILE 132 HG12 -1.01 -0.02 -0.02 -0.04 1.49 0.41 3djbB1 ILE 132 HG13 -0.32 0.03 -0.03 -0.04 1.21 0.84 3djbB1 ILE 132 HG23 -0.37 -0.02 -0.12 -0.04 0.93 0.38 3djbB1 ILE 132 HD13 -0.58 -0.03 -0.09 -0.04 0.88 0.13 3djbB1 ALA 133 H 0.02 0.59 -0.18 -0.55 8.40 8.29 3djbB1 ALA 133 HA 0.19 -0.06 0.32 -0.75 4.34 4.03 3djbB1 ALA 133 HB3 0.06 -0.00 0.05 -0.04 1.41 1.47 3djbB1 ARG 134 H -0.01 1.24 0.15 -0.55 8.46 9.29 3djbB1 ARG 134 HA -0.01 -0.11 0.33 -0.75 4.34 3.79 3djbB1 ARG 134 HB2 -0.05 0.02 0.09 -0.04 1.90 1.92 3djbB1 ARG 134 HB3 -0.10 0.11 0.12 -0.04 1.80 1.89 3djbB1 ARG 134 HG2 -0.13 -0.03 -0.05 -0.04 1.67 1.43 3djbB1 ARG 134 HG3 -0.07 -0.09 0.07 -0.04 1.67 1.54 3djbB1 ARG 134 HD2 -0.13 0.06 -0.01 -0.04 3.22 3.10 3djbB1 ARG 134 HD3 -0.14 -0.04 -0.01 -0.04 3.22 2.99 3djbB1 THR 135 H -0.15 0.73 -0.47 -0.55 8.28 7.85 3djbB1 THR 135 HA -0.28 -0.00 0.39 -0.75 4.39 3.74 3djbB1 THR 135 HB -0.79 -0.05 0.17 -0.04 4.32 3.60 3djbB1 THR 135 HG23 -0.99 -0.03 -0.05 -0.04 1.22 0.10 3djbB1 PHE 136 H -0.36 0.46 0.17 -0.55 8.34 8.06 3djbB1 PHE 136 HA -0.02 -0.01 0.40 -0.75 4.62 4.24 3djbB1 PHE 136 HB2 0.05 0.04 0.09 -0.04 3.15 3.30 3djbB1 PHE 136 HB3 0.07 -0.03 0.05 -0.04 3.06 3.11 3djbB1 PHE 136 HD2 0.08 0.02 -0.07 -0.04 7.28 7.27 3djbB1 PHE 136 HE2 0.04 -0.05 -0.07 -0.04 7.38 7.26 3djbB1 PHE 136 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.27 3djbB1 ALA 137 H 0.11 0.66 -0.46 -0.55 8.40 8.16 3djbB1 ALA 137 HA 0.08 -0.04 0.41 -0.75 4.34 4.03 3djbB1 ALA 137 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 3djbB1 TYR 138 H 0.10 0.79 0.17 -0.55 8.29 8.80 3djbB1 TYR 138 HA -0.04 -0.07 0.46 -0.75 4.56 4.16 3djbB1 TYR 138 HB2 -0.09 -0.02 0.18 -0.04 3.06 3.08 3djbB1 TYR 138 HB3 -0.16 0.16 0.25 -0.04 2.98 3.19 3djbB1 TYR 138 HD2 -0.11 -0.01 0.01 -0.04 7.15 6.99 3djbB1 TYR 138 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74 3djbB1 GLY 139 H -0.03 0.62 -0.40 -0.55 8.43 8.07 3djbB1 GLY 139 HA2 -0.28 0.01 0.34 -0.51 4.01 3.57 3djbB1 GLY 139 HA3 -0.06 0.01 0.25 -0.51 4.01 3.69 3djbB1 GLY 140 H 0.02 0.65 0.05 -0.55 8.43 8.60 3djbB1 GLY 140 HA2 0.01 -0.00 0.48 -0.51 4.01 3.99 3djbB1 GLY 140 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 3djbB1 ALA 141 H -0.03 0.49 -0.08 -0.55 8.40 8.23 3djbB1 ALA 141 HA -0.02 -0.02 0.44 -0.75 4.34 3.98 3djbB1 ALA 141 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 3djbB1 LYS 142 H -0.28 0.70 -0.03 -0.55 8.42 8.26 3djbB1 LYS 142 HA -0.12 -0.04 0.40 -0.75 4.32 3.81 3djbB1 LYS 142 HB2 -0.71 0.26 0.15 -0.04 1.87 1.53 3djbB1 LYS 142 HB3 -0.29 -0.00 -0.04 -0.04 1.79 1.41 3djbB1 LYS 142 HG2 -0.36 -0.05 0.01 -0.04 1.46 1.03 3djbB1 LYS 142 HG3 -0.12 -0.04 0.08 -0.04 1.46 1.34 3djbB1 LYS 142 HD2 -0.10 -0.01 -0.09 -0.04 1.69 1.45 3djbB1 LYS 142 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 3djbB1 LYS 142 HE2 0.14 -0.03 0.00 -0.04 2.99 3.05 3djbB1 LYS 142 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 3djbB1 GLY 143 H -0.08 0.28 -0.86 -0.55 8.43 7.23 3djbB1 GLY 143 HA2 -0.03 0.00 0.37 -0.51 4.01 3.84 3djbB1 GLY 143 HA3 -0.03 -0.05 0.46 -0.51 4.01 3.88 3djbB1 ARG 144 H -0.03 0.37 0.16 -0.55 8.46 8.41 3djbB1 ARG 144 HA -0.00 0.08 0.69 -0.75 4.34 4.34 3djbB1 ARG 144 HB2 -0.04 -0.06 -0.05 -0.04 1.90 1.71 3djbB1 ARG 144 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 3djbB1 ARG 144 HG2 -0.05 0.14 -0.21 -0.04 1.67 1.51 3djbB1 ARG 144 HG3 -0.11 -0.05 -0.73 -0.04 1.67 0.74 3djbB1 ARG 144 HD2 -0.08 -0.10 -0.08 -0.04 3.22 2.92 3djbB1 ARG 144 HD3 -0.04 0.18 0.03 -0.04 3.22 3.35 3djbB1 LEU 145 H 0.04 0.13 0.02 -0.55 8.37 8.01 3djbB1 LEU 145 HA 0.10 0.14 0.44 -0.75 4.35 4.27 3djbB1 LEU 145 HB2 0.10 0.07 -0.07 -0.04 1.64 1.70 3djbB1 LEU 145 HB3 0.12 0.05 0.14 -0.04 1.64 1.91 3djbB1 LEU 145 HG 0.04 -0.01 0.04 -0.04 1.64 1.67 3djbB1 LEU 145 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 3djbB1 LEU 145 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 3djbB1 TYR 147 HA -0.08 -0.12 0.27 -0.75 4.56 3.88 3djbB1 TYR 147 HB2 -0.09 -0.03 0.09 -0.04 3.06 2.99 3djbB1 TYR 147 HB3 -0.73 0.03 0.03 -0.04 2.98 2.26 3djbB1 TYR 147 HD2 -1.67 -0.01 -0.03 -0.04 7.15 5.40 3djbB1 TYR 147 HE2 -0.52 0.07 -0.13 -0.04 6.85 6.23 3djbB1 ASP 148 H -0.50 0.21 -0.00 -0.55 8.40 7.55 3djbB1 ASP 148 HA -0.33 0.17 0.62 -0.75 4.63 4.34 3djbB1 ASP 148 HB2 -0.05 0.10 -0.27 -0.04 2.71 2.45 3djbB1 ASP 148 HB3 -0.09 0.02 0.08 -0.04 2.70 2.68 3djbB1 PRO 149 HA -0.18 0.12 0.37 -0.51 4.44 4.24 3djbB1 PRO 149 HB2 0.03 0.04 0.03 -0.04 2.28 2.34 3djbB1 PRO 149 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 3djbB1 PRO 149 HG2 0.01 0.02 -0.03 -0.04 2.03 2.00 3djbB1 PRO 149 HG3 0.17 0.07 0.03 -0.04 2.03 2.25 3djbB1 PRO 149 HD2 -0.06 0.12 0.19 -0.04 3.68 3.89 3djbB1 PRO 149 HD3 -0.35 0.16 0.06 -0.04 3.65 3.48 3djbB1 THR 150 H -0.09 0.03 -0.53 -0.55 8.28 7.15 3djbB1 THR 150 HA -0.01 0.12 0.59 -0.75 4.39 4.34 3djbB1 THR 150 HB -0.02 0.02 -0.04 -0.04 4.32 4.24 3djbB1 THR 150 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 3djbB1 ILE 151 H -0.06 0.31 -0.32 -0.55 8.25 7.63 3djbB1 ILE 151 HA 0.00 0.20 0.86 -0.75 4.18 4.49 3djbB1 ILE 151 HB -0.01 -0.05 0.18 -0.04 1.89 1.97 3djbB1 ILE 151 HG12 -0.01 -0.21 -0.29 -0.04 1.49 0.94 3djbB1 ILE 151 HG13 -0.00 0.08 -0.06 -0.04 1.21 1.19 3djbB1 ILE 151 HG23 0.01 0.05 -0.02 -0.04 0.93 0.93 3djbB1 ILE 151 HD13 0.00 0.08 -0.08 -0.04 0.88 0.83 3djbB1 PRO 152 HA 0.08 0.04 0.40 -0.51 4.44 4.46 3djbB1 PRO 152 HB2 0.01 0.07 0.04 -0.04 2.28 2.36 3djbB1 PRO 152 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 3djbB1 PRO 152 HG2 0.01 0.07 -0.06 -0.04 2.03 2.01 3djbB1 PRO 152 HG3 0.01 -0.02 -0.00 -0.04 2.03 1.98 3djbB1 PRO 152 HD2 0.01 0.11 0.10 -0.04 3.68 3.86 3djbB1 PRO 152 HD3 0.01 0.15 -0.23 -0.04 3.65 3.54 3djbB1 PRO 153 HA 0.08 0.04 0.35 -0.51 4.44 4.41 3djbB1 PRO 153 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 3djbB1 PRO 153 HB3 0.29 -0.01 0.12 -0.04 2.02 2.38 3djbB1 PRO 153 HG2 -0.09 0.05 0.01 -0.04 2.03 1.95 3djbB1 PRO 153 HG3 -0.24 0.03 0.05 -0.04 2.03 1.82 3djbB1 PRO 153 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 3djbB1 PRO 153 HD3 0.10 0.11 0.14 -0.04 3.65 3.96 3djbB1 ARG 154 H 0.04 0.05 0.05 -0.55 8.46 8.06 3djbB1 ARG 154 HA 0.00 0.21 0.62 -0.75 4.34 4.42 3djbB1 ARG 154 HB2 0.01 0.11 -0.05 -0.04 1.90 1.92 3djbB1 ARG 154 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 3djbB1 ARG 154 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 3djbB1 ARG 154 HG3 -0.00 -0.00 -0.00 -0.04 1.67 1.62 3djbB1 ARG 154 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 3djbB1 ARG 154 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 3djbB1 ASP 167 HA 0.01 -0.02 0.22 -0.75 4.63 4.08 3djbB1 ASP 167 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 3djbB1 ASP 167 HB3 0.00 -0.03 0.03 -0.04 2.70 2.66 3djbB1 PRO 168 HA 0.03 0.20 0.53 -0.51 4.44 4.69 3djbB1 PRO 168 HB2 0.10 -0.05 -0.11 -0.04 2.28 2.18 3djbB1 PRO 168 HB3 0.04 0.06 -0.19 -0.04 2.02 1.89 3djbB1 PRO 168 HG2 0.07 -0.27 0.02 -0.04 2.03 1.80 3djbB1 PRO 168 HG3 0.07 0.11 0.05 -0.04 2.03 2.22 3djbB1 PRO 168 HD2 0.03 0.08 0.16 -0.04 3.68 3.91 3djbB1 PRO 168 HD3 0.02 0.20 0.11 -0.04 3.65 3.93 3djbB1 SER 169 H 0.05 0.57 0.28 -0.55 8.46 8.81 3djbB1 SER 169 HA -0.15 0.10 0.34 -0.75 4.49 4.03 3djbB1 SER 169 HB2 0.14 -0.02 0.04 -0.04 3.95 4.07 3djbB1 SER 169 HB3 -0.37 -0.07 -0.14 -0.04 3.93 3.31 3djbB1 LEU 170 H 0.06 0.18 -0.02 -0.55 8.37 8.05 3djbB1 LEU 170 HA 0.01 0.08 0.40 -0.75 4.35 4.08 3djbB1 LEU 170 HB2 -0.05 0.06 0.13 -0.04 1.64 1.74 3djbB1 LEU 170 HB3 0.00 -0.00 0.05 -0.04 1.64 1.65 3djbB1 LEU 170 HG -0.07 -0.05 0.05 -0.04 1.64 1.53 3djbB1 LEU 170 HD13 -0.67 0.00 0.04 -0.04 0.93 0.26 3djbB1 LEU 170 HD23 -0.50 0.02 -0.04 -0.04 0.89 0.33 3djbB1 ASN 171 H 0.01 0.22 -0.36 -0.55 8.53 7.86 3djbB1 ASN 171 HA 0.12 0.01 0.42 -0.75 4.76 4.56 3djbB1 ASN 171 HB2 0.03 0.25 0.06 -0.04 2.88 3.18 3djbB1 ASN 171 HB3 0.06 -0.09 -0.04 -0.04 2.79 2.68 3djbB1 ASN 171 HD21 0.20 0.09 -0.08 -0.04 7.03 7.21 3djbB1 ASN 171 HD22 0.20 -0.11 -0.08 -0.04 7.74 7.72 3djbB1 HIS 172 H -0.09 0.37 -0.26 -0.55 8.41 7.89 3djbB1 HIS 172 HA -0.13 -0.03 0.27 -0.75 4.63 3.99 3djbB1 HIS 172 HB2 -0.21 0.05 0.05 -0.04 3.26 3.12 3djbB1 HIS 172 HB3 -0.55 0.20 0.03 -0.04 3.20 2.84 3djbB1 HIS 172 HD2 -0.05 0.02 -0.05 -0.04 6.97 6.86 3djbB1 HIS 172 HE1 -0.14 0.08 -0.12 -0.04 7.75 7.52 3djbB1 PHE 173 H -0.36 0.36 -0.69 -0.55 8.34 7.10 3djbB1 PHE 173 HA -0.06 0.03 0.34 -0.75 4.62 4.18 3djbB1 PHE 173 HB2 -0.53 0.13 0.20 -0.04 3.15 2.91 3djbB1 PHE 173 HB3 -0.37 -0.05 0.03 -0.04 3.06 2.62 3djbB1 PHE 173 HD2 -0.27 0.11 0.09 -0.04 7.28 7.16 3djbB1 PHE 173 HE2 -0.43 -0.04 -0.11 -0.04 7.38 6.76 3djbB1 PHE 173 HZ -0.74 -0.00 0.04 -0.04 7.32 6.58 3djbB1 TYR 174 H -0.21 0.26 0.08 -0.55 8.29 7.87 3djbB1 TYR 174 HA 0.05 -0.03 0.43 -0.75 4.56 4.26 3djbB1 TYR 174 HB2 0.02 0.01 0.15 -0.04 3.06 3.19 3djbB1 TYR 174 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 3djbB1 TYR 174 HD2 0.02 -0.01 0.07 -0.04 7.15 7.18 3djbB1 TYR 174 HE2 -0.04 0.01 0.01 -0.04 6.85 6.79 3djbB1 GLU 175 H 0.05 0.56 -0.24 -0.55 8.60 8.43 3djbB1 GLU 175 HA 0.00 -0.10 0.33 -0.75 4.29 3.76 3djbB1 GLU 175 HB2 -0.10 0.05 -0.05 -0.04 2.09 1.95 3djbB1 GLU 175 HB3 -0.26 0.06 0.05 -0.04 1.99 1.80 3djbB1 GLU 175 HG2 -0.10 0.04 -0.07 -0.04 2.34 2.17 3djbB1 GLU 175 HG3 -0.07 0.01 -0.03 -0.04 2.34 2.21 3djbB1 LYS 176 H -0.22 0.54 -0.06 -0.55 8.42 8.13 3djbB1 LYS 176 HA -0.05 0.14 0.73 -0.75 4.32 4.39 3djbB1 LYS 176 HB2 -0.29 0.00 0.06 -0.04 1.87 1.61 3djbB1 LYS 176 HB3 -0.10 -0.01 0.15 -0.04 1.79 1.79 3djbB1 LYS 176 HG2 -0.07 0.12 -0.08 -0.04 1.46 1.39 3djbB1 LYS 176 HG3 -0.15 -0.13 -0.51 -0.04 1.46 0.64 3djbB1 LYS 176 HD2 -0.08 -0.00 -0.02 -0.04 1.69 1.55 3djbB1 LYS 176 HD3 -0.07 -0.03 -0.06 -0.04 1.68 1.49 3djbB1 LYS 176 HE2 -0.15 -0.02 -0.07 -0.04 2.99 2.70 3djbB1 LYS 176 HE3 -0.20 0.03 -0.03 -0.04 2.99 2.74 3djbB1 LEU 177 H 0.03 0.27 0.03 -0.55 8.37 8.15 3djbB1 LEU 177 HA 0.05 0.20 0.84 -0.75 4.35 4.70 3djbB1 LEU 177 HB2 0.13 0.13 0.17 -0.04 1.64 2.04 3djbB1 LEU 177 HB3 0.15 -0.08 -0.04 -0.04 1.64 1.63 3djbB1 LEU 177 HG 0.24 0.04 -0.23 -0.04 1.64 1.65 3djbB1 LEU 177 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 3djbB1 LEU 177 HD23 0.06 0.01 0.00 -0.04 0.89 0.93 3djbB1 LEU 178 H 0.11 0.58 0.20 -0.55 8.37 8.72 3djbB1 LEU 178 HA 0.30 0.07 0.46 -0.75 4.35 4.42 3djbB1 LEU 178 HB2 0.20 0.06 0.09 -0.04 1.64 1.94 3djbB1 LEU 178 HB3 0.38 -0.00 0.07 -0.04 1.64 2.06 3djbB1 LEU 178 HG -0.01 -0.03 -0.12 -0.04 1.64 1.44 3djbB1 LEU 178 HD13 0.11 -0.00 0.00 -0.04 0.93 1.00 3djbB1 LEU 178 HD23 -0.29 0.01 0.06 -0.04 0.89 0.62 3djbB1 LYS 179 H 0.08 0.10 -0.48 -0.55 8.42 7.56 3djbB1 LYS 179 HA 0.00 0.14 0.64 -0.75 4.32 4.35 3djbB1 LYS 179 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 3djbB1 LYS 179 HB3 0.04 0.04 0.02 -0.04 1.79 1.85 3djbB1 LYS 179 HG2 0.02 -0.08 -0.15 -0.04 1.46 1.20 3djbB1 LYS 179 HG3 0.00 0.01 -0.21 -0.04 1.46 1.22 3djbB1 LYS 179 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 3djbB1 LYS 179 HD3 0.00 -0.07 0.02 -0.04 1.68 1.59 3djbB1 LYS 179 HE2 0.03 -0.12 0.03 -0.04 2.99 2.89 3djbB1 LYS 179 HE3 0.02 0.30 0.05 -0.04 2.99 3.33 3djbB1 LEU 180 H 0.04 0.42 -0.54 -0.55 8.37 7.75 3djbB1 LEU 180 HA -0.00 0.17 0.74 -0.75 4.35 4.51 3djbB1 LEU 180 HB2 0.05 0.21 0.07 -0.04 1.64 1.92 3djbB1 LEU 180 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.56 3djbB1 LEU 180 HG 0.02 -0.08 -0.25 -0.04 1.64 1.28 3djbB1 LEU 180 HD13 0.03 0.03 0.03 -0.04 0.93 0.97 3djbB1 LEU 180 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.83 3djbB1 LYS 181 H -0.07 0.24 -0.06 -0.55 8.42 7.98 3djbB1 LYS 181 HA -0.03 0.12 0.44 -0.75 4.32 4.09 3djbB1 LYS 181 HB2 -0.12 -0.01 0.02 -0.04 1.87 1.71 3djbB1 LYS 181 HB3 -0.07 0.04 0.05 -0.04 1.79 1.76 3djbB1 LYS 181 HG2 -1.26 0.01 0.06 -0.04 1.46 0.22 3djbB1 LYS 181 HG3 -0.37 0.05 0.09 -0.04 1.46 1.19 3djbB1 LYS 181 HD2 -0.39 0.02 -0.07 -0.04 1.69 1.22 3djbB1 LYS 181 HD3 -0.19 0.01 -0.48 -0.04 1.68 0.97 3djbB1 LYS 181 HE2 -0.40 0.01 -0.01 -0.04 2.99 2.55 3djbB1 LYS 181 HE3 -0.15 -0.04 -0.05 -0.04 2.99 2.71 3djbB1 ASP 182 H -0.05 0.09 -0.82 -0.55 8.40 7.07 3djbB1 ASP 182 HA -0.05 0.17 0.69 -0.75 4.63 4.68 3djbB1 ASP 182 HB2 -0.03 0.12 -0.10 -0.04 2.71 2.66 3djbB1 ASP 182 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.65 3djbB1 LEU 183 H -0.02 0.33 -0.39 -0.55 8.37 7.74 3djbB1 LEU 183 HA -0.01 0.16 0.64 -0.75 4.35 4.39 3djbB1 LEU 183 HB2 -0.01 0.14 0.12 -0.04 1.64 1.85 3djbB1 LEU 183 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.67 3djbB1 LEU 183 HG -0.01 0.00 0.01 -0.04 1.64 1.60 3djbB1 LEU 183 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 3djbB1 LEU 183 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.64 3djbB1 ASN 185 HA -0.00 -0.02 0.06 -0.75 4.76 4.04 3djbB1 ASN 185 HB2 -0.00 -0.16 0.17 -0.04 2.88 2.85 3djbB1 ASN 185 HB3 0.00 -0.07 -0.02 -0.04 2.79 2.66 3djbB1 ASN 185 HD21 -0.00 0.01 0.10 -0.04 7.03 7.10 3djbB1 ASN 185 HD22 -0.00 0.07 0.19 -0.04 7.74 7.95 3djbB1 THR 186 H -0.00 0.11 0.07 -0.55 8.28 7.90 3djbB1 THR 186 HA -0.00 0.09 0.41 -0.75 4.39 4.14 3djbB1 THR 186 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 3djbB1 THR 186 HG23 -0.00 0.04 -0.02 -0.04 1.22 1.20 3djbB1 ASN 187 H -0.00 0.13 0.19 -0.55 8.53 8.30 3djbB1 ASN 187 HA -0.00 0.19 0.49 -0.75 4.76 4.68 3djbB1 ASN 187 HB2 -0.00 -0.02 0.22 -0.04 2.88 3.04 3djbB1 ASN 187 HB3 -0.00 0.02 0.02 -0.04 2.79 2.80 3djbB1 ASN 187 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 3djbB1 ASN 187 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 3djbB1 ALA 188 H -0.00 0.17 0.04 -0.55 8.40 8.06 3djbB1 ALA 188 HA -0.00 0.03 0.34 -0.75 4.34 3.96 3djbB1 ALA 188 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 3djbB1 ALA 189 H -0.01 0.03 -0.53 -0.55 8.40 7.35 3djbB1 ALA 189 HA -0.01 0.06 0.34 -0.75 4.34 3.98 3djbB1 ALA 189 HB3 -0.01 0.07 -0.04 -0.04 1.41 1.39 3djbB1 LYS 190 H -0.01 0.39 -0.14 -0.55 8.42 8.11 3djbB1 LYS 190 HA -0.01 0.07 0.41 -0.75 4.32 4.03 3djbB1 LYS 190 HB2 -0.01 0.02 0.24 -0.04 1.87 2.08 3djbB1 LYS 190 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 3djbB1 LYS 190 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 3djbB1 LYS 190 HG3 -0.01 0.32 -0.04 -0.04 1.46 1.69 3djbB1 LYS 190 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 3djbB1 LYS 190 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 3djbB1 LYS 190 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.87 3djbB1 LYS 190 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 3djbB1 GLN 191 H -0.00 0.68 -0.15 -0.55 8.47 8.45 3djbB1 GLN 191 HA 0.01 -0.01 0.37 -0.75 4.36 3.97 3djbB1 GLN 191 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 3djbB1 GLN 191 HB3 -0.00 0.12 0.18 -0.04 2.02 2.27 3djbB1 GLN 191 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 3djbB1 GLN 191 HG3 0.00 0.02 -0.23 -0.04 2.39 2.14 3djbB1 GLN 191 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3djbB1 GLN 191 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 3djbB1 GLU 192 H 0.00 0.60 0.04 -0.55 8.60 8.70 3djbB1 GLU 192 HA 0.01 -0.06 0.39 -0.75 4.29 3.87 3djbB1 GLU 192 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 3djbB1 GLU 192 HB3 -0.00 0.15 0.16 -0.04 1.99 2.25 3djbB1 GLU 192 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 3djbB1 GLU 192 HG3 0.00 0.01 -0.26 -0.04 2.34 2.05 3djbB1 ALA 193 H 0.01 0.69 -0.31 -0.55 8.40 8.24 3djbB1 ALA 193 HA 0.03 -0.07 0.36 -0.75 4.34 3.92 3djbB1 ALA 193 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 3djbB1 GLU 194 H 0.02 0.67 -0.05 -0.55 8.60 8.70 3djbB1 GLU 194 HA 0.06 -0.00 0.53 -0.75 4.29 4.12 3djbB1 GLU 194 HB2 0.02 0.23 0.27 -0.04 2.09 2.57 3djbB1 GLU 194 HB3 0.04 -0.09 -0.00 -0.04 1.99 1.90 3djbB1 GLU 194 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 3djbB1 GLU 194 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 3djbB1 VAL 195 H 0.04 0.50 -0.08 -0.55 8.24 8.15 3djbB1 VAL 195 HA 0.05 -0.01 0.43 -0.75 4.13 3.85 3djbB1 VAL 195 HB 0.02 0.07 0.12 -0.04 2.12 2.28 3djbB1 VAL 195 HG13 0.02 -0.03 0.02 -0.04 0.97 0.93 3djbB1 VAL 195 HG23 0.02 0.07 0.04 -0.04 0.95 1.03 3djbB1 ARG 196 H 0.05 0.74 0.03 -0.55 8.46 8.72 3djbB1 ARG 196 HA 0.06 -0.07 0.40 -0.75 4.34 3.98 3djbB1 ARG 196 HB2 0.06 0.11 0.12 -0.04 1.90 2.14 3djbB1 ARG 196 HB3 0.05 -0.12 -0.19 -0.04 1.80 1.50 3djbB1 ARG 196 HG2 0.01 -0.10 -0.01 -0.04 1.67 1.52 3djbB1 ARG 196 HG3 0.02 0.05 -0.12 -0.04 1.67 1.57 3djbB1 ARG 196 HD2 0.02 -0.01 -0.23 -0.04 3.22 2.97 3djbB1 ARG 196 HD3 0.01 -0.16 -0.15 -0.04 3.22 2.88 3djbB1 HIS 197 H 0.15 0.90 -0.01 -0.55 8.41 8.91 3djbB1 HIS 197 HA 0.01 -0.06 0.43 -0.75 4.63 4.26 3djbB1 HIS 197 HB2 0.02 0.02 0.19 -0.04 3.26 3.45 3djbB1 HIS 197 HB3 0.02 0.04 0.23 -0.04 3.20 3.45 3djbB1 HIS 197 HD2 0.02 -0.08 0.18 -0.04 6.97 7.04 3djbB1 HIS 197 HE1 0.03 -0.05 0.00 -0.04 7.75 7.68 3djbB1 ARG 198 H 0.12 0.60 -0.17 -0.55 8.46 8.46 3djbB1 ARG 198 HA -0.00 -0.03 0.39 -0.75 4.34 3.95 3djbB1 ARG 198 HB2 0.08 0.22 0.21 -0.04 1.90 2.37 3djbB1 ARG 198 HB3 0.08 0.08 0.14 -0.04 1.80 2.05 3djbB1 ARG 198 HG2 0.05 -0.07 -0.06 -0.04 1.67 1.54 3djbB1 ARG 198 HG3 0.05 -0.03 0.06 -0.04 1.67 1.70 3djbB1 ARG 198 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.19 3djbB1 ARG 198 HD3 0.04 -0.06 -0.01 -0.04 3.22 3.16 3djbB1 TYR 199 H 0.14 0.40 -0.29 -0.55 8.29 7.99 3djbB1 TYR 199 HA -0.00 -0.05 0.27 -0.75 4.56 4.02 3djbB1 TYR 199 HB2 -0.01 0.07 0.16 -0.04 3.06 3.24 3djbB1 TYR 199 HB3 -0.03 0.13 0.22 -0.04 2.98 3.25 3djbB1 TYR 199 HD2 -0.02 -0.03 0.07 -0.04 7.15 7.13 3djbB1 TYR 199 HE2 0.03 -0.02 0.04 -0.04 6.85 6.86 3djbB1 GLU 201 HA -0.15 -0.09 0.36 -0.75 4.29 3.65 3djbB1 GLU 201 HB2 -0.10 0.20 0.21 -0.04 2.09 2.36 3djbB1 GLU 201 HB3 -0.06 -0.08 0.00 -0.04 1.99 1.81 3djbB1 GLU 201 HG2 -0.23 -0.09 0.09 -0.04 2.34 2.07 3djbB1 GLU 201 HG3 -0.50 0.33 0.10 -0.04 2.34 2.23 3djbB1 GLN 202 H -0.09 0.71 -0.24 -0.55 8.47 8.30 3djbB1 GLN 202 HA -0.05 -0.00 0.41 -0.75 4.36 3.96 3djbB1 GLN 202 HB2 -0.09 0.05 0.08 -0.04 2.15 2.15 3djbB1 GLN 202 HB3 -0.03 -0.08 0.05 -0.04 2.02 1.92 3djbB1 GLN 202 HG2 0.00 -0.07 0.02 -0.04 2.40 2.31 3djbB1 GLN 202 HG3 -0.02 0.21 0.06 -0.04 2.39 2.61 3djbB1 GLN 202 HE21 0.19 -0.05 -0.05 -0.04 6.97 7.02 3djbB1 GLN 202 HE22 0.09 -0.00 -0.02 -0.04 7.69 7.72 3djbB1 PHE 203 H -0.18 0.76 0.32 -0.55 8.34 8.68 3djbB1 PHE 203 HA -0.24 0.01 0.52 -0.75 4.62 4.16 3djbB1 PHE 203 HB2 -0.67 0.05 0.16 -0.04 3.15 2.64 3djbB1 PHE 203 HB3 -0.44 0.03 0.08 -0.04 3.06 2.69 3djbB1 PHE 203 HD2 -0.27 0.00 -0.09 -0.04 7.28 6.88 3djbB1 PHE 203 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 3djbB1 PHE 203 HZ 0.16 0.01 -0.05 -0.04 7.32 7.40 3djbB1 ILE 204 H -0.03 0.25 -0.05 -0.55 8.25 7.88 3djbB1 ILE 204 HA -0.13 -0.03 0.38 -0.75 4.18 3.64 3djbB1 ILE 204 HB -0.13 0.17 0.10 -0.04 1.89 1.98 3djbB1 ILE 204 HG12 -0.35 -0.04 0.06 -0.04 1.49 1.12 3djbB1 ILE 204 HG13 -0.35 0.00 0.06 -0.04 1.21 0.88 3djbB1 ILE 204 HG23 -0.15 -0.01 0.07 -0.04 0.93 0.80 3djbB1 ILE 204 HD13 -0.66 0.01 0.05 -0.04 0.88 0.24 3djbB1 GLU 205 H -0.09 0.15 -1.04 -0.55 8.60 7.07 3djbB1 GLU 205 HA -0.02 0.07 0.61 -0.75 4.29 4.19 3djbB1 GLU 205 HB2 -0.04 0.10 0.09 -0.04 2.09 2.20 3djbB1 GLU 205 HB3 -0.05 0.16 0.15 -0.04 1.99 2.21 3djbB1 GLU 205 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.23 3djbB1 GLU 205 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 3djbB1 GLN 206 H -0.15 0.45 0.18 -0.55 8.47 8.41 3djbB1 GLN 206 HA -0.07 0.04 0.64 -0.75 4.36 4.22 3djbB1 GLN 206 HB2 -0.09 -0.04 0.14 -0.04 2.15 2.12 3djbB1 GLN 206 HB3 -0.23 0.07 0.24 -0.04 2.02 2.05 3djbB1 GLN 206 HG2 -0.11 -0.05 -0.02 -0.04 2.40 2.18 3djbB1 GLN 206 HG3 -0.15 -0.01 -0.21 -0.04 2.39 1.98 3djbB1 GLN 206 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 3djbB1 GLN 206 HE22 -0.07 -0.02 -0.00 -0.04 7.69 7.57 3djbB1 PHE 207 H -0.19 0.70 0.00 -0.55 8.34 8.30 3djbB1 PHE 207 HA -0.24 0.01 0.30 -0.75 4.62 3.93 3djbB1 PHE 207 HB2 -0.74 -0.03 -0.01 -0.04 3.15 2.33 3djbB1 PHE 207 HB3 -0.27 0.07 0.09 -0.04 3.06 2.91 3djbB1 PHE 207 HD2 -0.16 0.04 0.01 -0.04 7.28 7.12 3djbB1 PHE 207 HE2 -0.26 -0.01 0.00 -0.04 7.38 7.07 3djbB1 PHE 207 HZ 0.12 0.06 0.03 -0.04 7.32 7.48 3djbB1 LYS 209 HA 0.04 -0.03 0.23 -0.75 4.32 3.81 3djbB1 LYS 209 HB2 -0.00 -0.14 0.01 -0.04 1.87 1.69 3djbB1 LYS 209 HB3 0.00 0.08 0.12 -0.04 1.79 1.96 3djbB1 LYS 209 HG2 -0.03 0.16 0.20 -0.04 1.46 1.75 3djbB1 LYS 209 HG3 -0.04 -0.01 -0.08 -0.04 1.46 1.29 3djbB1 LYS 209 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 3djbB1 LYS 209 HD3 -0.02 -0.12 -0.02 -0.04 1.68 1.47 3djbB1 LYS 209 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 3djbB1 LYS 209 HE3 -0.02 0.10 0.00 -0.04 2.99 3.02 3djbB1 GLU 210 H -0.05 0.53 -1.14 -0.55 8.60 7.39 3djbB1 GLU 210 HA -0.06 -0.12 0.50 -0.75 4.29 3.86 3djbB1 GLU 210 HB2 -0.19 0.26 0.20 -0.04 2.09 2.32 3djbB1 GLU 210 HB3 -0.15 -0.07 0.04 -0.04 1.99 1.78 3djbB1 GLU 210 HG2 -0.08 -0.10 0.05 -0.04 2.34 2.17 3djbB1 GLU 210 HG3 -0.08 0.01 0.03 -0.04 2.34 2.26 3djbB1 TRP 211 H 0.09 0.51 0.31 -0.55 7.97 8.33 3djbB1 TRP 211 HA -0.13 0.02 0.37 -0.75 4.62 4.12 3djbB1 TRP 211 HB2 -0.15 0.07 0.07 -0.04 3.23 3.17 3djbB1 TRP 211 HB3 0.03 0.01 -0.12 -0.04 3.23 3.12 3djbB1 TRP 211 HD1 0.17 0.01 -0.25 -0.04 7.22 7.12 3djbB1 TRP 211 HE1 0.09 -0.04 -0.05 -0.04 10.20 10.17 3djbB1 TRP 211 HE3 -0.12 0.01 0.03 -0.04 7.59 7.47 3djbB1 TRP 211 HZ2 -0.06 -0.05 -0.02 -0.04 7.44 7.27 3djbB1 TRP 211 HZ3 0.14 0.00 0.03 -0.04 7.13 7.27 3djbB1 TRP 211 HH2 0.06 0.07 0.03 -0.04 7.19 7.31 3djbB1 ASN 212 H 0.11 0.19 -0.72 -0.55 8.53 7.57 3djbB1 ASN 212 HA -0.03 0.13 0.74 -0.75 4.76 4.84 3djbB1 ASN 212 HB2 0.07 0.05 -0.05 -0.04 2.88 2.91 3djbB1 ASN 212 HB3 0.07 -0.04 0.08 -0.04 2.79 2.87 3djbB1 ASN 212 HD21 0.21 -0.01 -0.11 -0.04 7.03 7.08 3djbB1 ASN 212 HD22 0.12 0.05 -0.06 -0.04 7.74 7.81 3djbB1 ALA 213 H -0.07 0.61 -0.31 -0.55 8.40 8.08 3djbB1 ALA 213 HA -0.06 -0.05 0.42 -0.75 4.34 3.90 3djbB1 ALA 213 HB3 -0.07 -0.00 0.00 -0.04 1.41 1.30 3djbB1 GLN 214 H -0.02 0.21 -0.13 -0.55 8.47 7.97 3djbB1 GLN 214 HA -0.01 0.20 0.57 -0.75 4.36 4.37 3djbB1 GLN 214 HB2 0.00 0.16 -0.01 -0.04 2.15 2.26 3djbB1 GLN 214 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 3djbB1 GLN 214 HG2 0.00 -0.05 0.02 -0.04 2.40 2.33 3djbB1 GLN 214 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 3djbB1 GLN 214 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.90 3djbB1 GLN 214 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66