============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 11 1.000 26.673 -15.174 34.337 -99.200 -91.000 PHE 20 1.000 23.489 -16.039 30.055 -99.200 -91.000 TYR 25 0.840 19.071 -14.215 36.030 -99.200 -91.000 PHE 27 1.000 11.376 -13.331 34.752 -99.200 -91.000 TYR 32 0.840 2.969 -17.864 34.792 -99.200 -91.000 TYR 37 0.840 -2.562 -31.057 26.356 -99.200 -91.000 TYR 61 0.840 1.164 -25.314 24.605 -99.200 -91.000 PHE 63 1.000 -0.684 -20.431 24.510 -99.200 -91.000 PHE 72 1.000 17.095 -13.348 31.499 -99.200 -91.000 TYR 75 0.840 11.560 -13.137 28.316 -99.200 -91.000 PHE 86 1.000 15.229 -36.661 41.794 -99.200 -91.000 TYR 93 0.840 11.306 -33.315 31.816 -99.200 -91.000 PHE 98 1.000 8.637 -24.363 21.114 -99.200 -91.000 TRP 112 1.040 17.565 -21.259 36.081 -99.200 -91.000 TRP6 112 1.020 17.865 -19.134 35.086 -99.200 -91.000 PHE 114 1.000 14.172 -22.424 32.683 -99.200 -91.000 HIS 126 0.900 -7.051 -10.664 19.909 -99.200 -91.000 PHE 136 1.000 10.148 -23.585 15.382 -99.200 -91.000 TYR 148 0.840 -10.361 -10.194 30.841 -99.200 -91.000 TYR 150 0.840 -16.630 -16.862 31.800 -99.200 -91.000 PHE 167 1.000 12.231 -32.144 40.454 -99.200 -91.000 HIS 174 0.900 34.623 -31.605 25.799 -99.200 -91.000 TYR 187 0.840 12.785 -23.586 37.454 -99.200 -91.000 HIS 188 0.900 11.981 -24.847 44.835 -99.200 -91.000 TRP 198 1.040 -9.418 -13.226 37.771 -99.200 -91.000 TRP6 198 1.020 -7.385 -12.098 37.383 -99.200 -91.000 HIS 207 0.900 -2.938 -26.397 14.186 -99.200 -91.000 HIS 209 0.900 7.777 -26.747 12.705 -99.200 -91.000 HIS 227 0.900 -5.861 -13.893 32.672 -99.200 -91.000 PHE 228 1.000 -0.676 -18.151 37.341 -99.200 -91.000 PHE 241 1.000 20.764 -39.335 38.454 -99.200 -91.000 TYR 243 0.840 20.295 -38.281 33.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bh3D1 MET 1 HA -0.00 -0.12 0.24 -0.75 4.52 3.88 3bh3D1 MET 1 HB2 -0.00 0.01 0.03 -0.04 2.15 2.15 3bh3D1 MET 1 HB3 -0.00 -0.00 0.06 -0.04 2.03 2.05 3bh3D1 MET 1 HG2 -0.00 -0.02 -0.11 -0.04 2.63 2.46 3bh3D1 MET 1 HG3 -0.00 -0.02 -0.23 -0.04 2.56 2.27 3bh3D1 MET 1 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 3bh3D1 LYS 2 H -0.00 0.06 0.12 -0.55 8.42 8.04 3bh3D1 LYS 2 HA 0.00 0.13 0.30 -0.75 4.32 3.99 3bh3D1 LYS 2 HB2 -0.00 -0.18 0.05 -0.04 1.87 1.70 3bh3D1 LYS 2 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 3bh3D1 LYS 2 HG2 -0.00 0.07 0.07 -0.04 1.46 1.56 3bh3D1 LYS 2 HG3 -0.00 0.00 0.18 -0.04 1.46 1.60 3bh3D1 LYS 2 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 3bh3D1 LYS 2 HD3 -0.00 0.07 0.05 -0.04 1.68 1.75 3bh3D1 LYS 2 HE2 -0.00 -0.20 0.03 -0.04 2.99 2.79 3bh3D1 LYS 2 HE3 -0.00 0.08 0.02 -0.04 2.99 3.05 3bh3D1 GLN 3 H 0.00 0.17 0.19 -0.55 8.47 8.28 3bh3D1 GLN 3 HA 0.00 0.16 0.33 -0.75 4.36 4.09 3bh3D1 GLN 3 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 3bh3D1 GLN 3 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 3bh3D1 GLN 3 HG2 0.00 -0.02 0.10 -0.04 2.40 2.44 3bh3D1 GLN 3 HG3 0.00 -0.02 -0.07 -0.04 2.39 2.26 3bh3D1 GLN 3 HE21 0.00 0.02 0.01 -0.04 6.97 6.97 3bh3D1 GLN 3 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 3bh3D1 GLN 4 H 0.00 0.02 -0.29 -0.55 8.47 7.66 3bh3D1 GLN 4 HA 0.00 0.23 0.85 -0.75 4.36 4.68 3bh3D1 GLN 4 HB2 0.00 -0.00 0.06 -0.04 2.15 2.16 3bh3D1 GLN 4 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 3bh3D1 GLN 4 HG2 0.00 0.01 -0.01 -0.04 2.40 2.36 3bh3D1 GLN 4 HG3 0.00 0.02 -0.05 -0.04 2.39 2.32 3bh3D1 GLN 4 HE21 0.00 0.05 0.02 -0.04 6.97 7.00 3bh3D1 GLN 4 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 3bh3D1 GLU 5 H 0.00 0.12 -0.09 -0.55 8.60 8.08 3bh3D1 GLU 5 HA 0.00 0.09 0.54 -0.75 4.29 4.17 3bh3D1 GLU 5 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 3bh3D1 GLU 5 HB3 -0.00 0.15 0.04 -0.04 1.99 2.14 3bh3D1 GLU 5 HG2 -0.00 0.04 -0.19 -0.04 2.34 2.15 3bh3D1 GLU 5 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 3bh3D1 VAL 6 H 0.00 0.32 -0.20 -0.55 8.24 7.81 3bh3D1 VAL 6 HA 0.00 0.06 0.36 -0.75 4.13 3.80 3bh3D1 VAL 6 HB 0.00 0.06 0.02 -0.04 2.12 2.16 3bh3D1 VAL 6 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 3bh3D1 VAL 6 HG23 0.00 0.05 -0.07 -0.04 0.95 0.89 3bh3D1 ARG 7 H 0.00 0.14 -0.51 -0.55 8.46 7.54 3bh3D1 ARG 7 HA 0.01 0.09 0.39 -0.75 4.34 4.08 3bh3D1 ARG 7 HB2 0.00 0.09 0.16 -0.04 1.90 2.11 3bh3D1 ARG 7 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 3bh3D1 ARG 7 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 3bh3D1 ARG 7 HG3 0.01 0.01 0.07 -0.04 1.67 1.71 3bh3D1 ARG 7 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 3bh3D1 ARG 7 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 3bh3D1 GLN 8 H 0.01 0.17 -0.30 -0.55 8.47 7.81 3bh3D1 GLN 8 HA 0.01 0.10 0.60 -0.75 4.36 4.31 3bh3D1 GLN 8 HB2 0.00 -0.01 0.21 -0.04 2.15 2.31 3bh3D1 GLN 8 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.96 3bh3D1 GLN 8 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.36 3bh3D1 GLN 8 HG3 0.00 0.00 -0.00 -0.04 2.39 2.35 3bh3D1 GLN 8 HE21 -0.00 -0.08 -0.05 -0.04 6.97 6.79 3bh3D1 GLN 8 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 3bh3D1 ARG 9 H 0.01 0.50 0.04 -0.55 8.46 8.45 3bh3D1 ARG 9 HA 0.01 0.02 0.37 -0.75 4.34 3.99 3bh3D1 ARG 9 HB2 0.01 0.08 0.09 -0.04 1.90 2.03 3bh3D1 ARG 9 HB3 0.01 0.02 -0.02 -0.04 1.80 1.77 3bh3D1 ARG 9 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 3bh3D1 ARG 9 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.63 3bh3D1 ARG 9 HD2 -0.00 -0.08 -0.02 -0.04 3.22 3.07 3bh3D1 ARG 9 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.08 3bh3D1 ALA 10 H 0.02 0.18 -0.55 -0.55 8.40 7.50 3bh3D1 ALA 10 HA 0.02 -0.11 0.25 -0.75 4.34 3.74 3bh3D1 ALA 10 HB3 0.01 0.03 0.02 -0.04 1.41 1.44 3bh3D1 PHE 11 H 0.07 0.05 0.15 -0.55 8.34 8.05 3bh3D1 PHE 11 HA -0.04 0.13 0.64 -0.75 4.62 4.60 3bh3D1 PHE 11 HB2 -0.05 0.09 0.01 -0.04 3.15 3.16 3bh3D1 PHE 11 HB3 -0.09 0.01 0.17 -0.04 3.06 3.11 3bh3D1 PHE 11 HD2 -0.12 0.03 0.03 -0.04 7.28 7.18 3bh3D1 PHE 11 HE2 -0.06 0.06 -0.24 -0.04 7.38 7.10 3bh3D1 PHE 11 HZ 0.34 -0.02 -0.20 -0.04 7.32 7.41 3bh3D1 ALA 12 H -0.06 0.27 0.19 -0.55 8.40 8.25 3bh3D1 ALA 12 HA -0.30 0.15 0.71 -0.75 4.34 4.15 3bh3D1 ALA 12 HB3 -0.89 0.03 -0.01 -0.04 1.41 0.51 3bh3D1 MET 13 H -0.09 0.15 0.08 -0.55 8.47 8.06 3bh3D1 MET 13 HA -0.04 -0.07 0.41 -0.75 4.52 4.07 3bh3D1 MET 13 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 3bh3D1 MET 13 HB3 -0.01 -0.03 0.09 -0.04 2.03 2.04 3bh3D1 MET 13 HG2 -0.02 -0.02 0.00 -0.04 2.63 2.55 3bh3D1 MET 13 HG3 -0.03 0.02 0.06 -0.04 2.56 2.57 3bh3D1 MET 13 HE3 0.01 0.02 0.01 -0.04 2.10 2.10 3bh3D1 PRO 14 HA -0.01 -0.01 0.40 -0.51 4.44 4.30 3bh3D1 PRO 14 HB2 -0.00 -0.08 -0.07 -0.04 2.28 2.09 3bh3D1 PRO 14 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 3bh3D1 PRO 14 HG2 0.00 0.19 0.01 -0.04 2.03 2.19 3bh3D1 PRO 14 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 3bh3D1 PRO 14 HD2 0.00 0.27 0.49 -0.04 3.68 4.40 3bh3D1 PRO 14 HD3 0.01 0.04 -0.07 -0.04 3.65 3.59 3bh3D1 LEU 15 H -0.01 0.10 0.10 -0.55 8.37 8.01 3bh3D1 LEU 15 HA -0.01 0.15 0.26 -0.75 4.35 4.00 3bh3D1 LEU 15 HB2 -0.01 0.00 0.08 -0.04 1.64 1.68 3bh3D1 LEU 15 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 3bh3D1 LEU 15 HG 0.00 0.05 -0.36 -0.04 1.64 1.29 3bh3D1 LEU 15 HD13 0.00 0.01 -0.09 -0.04 0.93 0.82 3bh3D1 LEU 15 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 3bh3D1 THR 16 H -0.00 -0.01 -0.25 -0.55 8.28 7.47 3bh3D1 THR 16 HA -0.00 0.18 0.54 -0.75 4.39 4.36 3bh3D1 THR 16 HB -0.00 0.02 0.11 -0.04 4.32 4.41 3bh3D1 THR 16 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.12 3bh3D1 SER 17 H -0.00 0.36 -0.49 -0.55 8.46 7.78 3bh3D1 SER 17 HA 0.00 0.10 0.49 -0.75 4.49 4.33 3bh3D1 SER 17 HB2 0.00 -0.00 -0.25 -0.04 3.95 3.66 3bh3D1 SER 17 HB3 0.00 -0.09 0.05 -0.04 3.93 3.86 3bh3D1 PRO 18 HA -0.05 0.09 -0.19 -0.51 4.44 3.78 3bh3D1 PRO 18 HB2 -0.02 0.09 -0.06 -0.04 2.28 2.25 3bh3D1 PRO 18 HB3 -0.09 -0.07 0.07 -0.04 2.02 1.88 3bh3D1 PRO 18 HG2 0.04 -0.01 0.07 -0.04 2.03 2.08 3bh3D1 PRO 18 HG3 0.01 0.15 0.10 -0.04 2.03 2.25 3bh3D1 PRO 18 HD2 0.00 0.04 0.01 -0.04 3.68 3.70 3bh3D1 PRO 18 HD3 -0.00 0.10 -0.11 -0.04 3.65 3.59 3bh3D1 ALA 19 H -0.08 0.48 0.10 -0.55 8.40 8.35 3bh3D1 ALA 19 HA 0.08 0.02 0.38 -0.75 4.34 4.07 3bh3D1 ALA 19 HB3 0.16 -0.03 0.13 -0.04 1.41 1.63 3bh3D1 PHE 20 H -0.22 0.18 -0.43 -0.55 8.34 7.31 3bh3D1 PHE 20 HA 0.18 0.16 0.51 -0.75 4.62 4.71 3bh3D1 PHE 20 HB2 0.44 0.10 -0.01 -0.04 3.15 3.63 3bh3D1 PHE 20 HB3 0.27 0.02 -0.01 -0.04 3.06 3.30 3bh3D1 PHE 20 HD2 0.27 0.08 -0.31 -0.04 7.28 7.28 3bh3D1 PHE 20 HE2 -0.07 -0.00 -0.17 -0.04 7.38 7.10 3bh3D1 PHE 20 HZ -0.22 0.04 -0.12 -0.04 7.32 6.98 3bh3D1 PRO 21 HA 0.04 0.14 0.66 -0.51 4.44 4.77 3bh3D1 PRO 21 HB2 -0.05 0.17 0.05 -0.04 2.28 2.40 3bh3D1 PRO 21 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 3bh3D1 PRO 21 HG2 -0.01 -0.00 0.02 -0.04 2.03 2.00 3bh3D1 PRO 21 HG3 0.02 -0.03 0.11 -0.04 2.03 2.09 3bh3D1 PRO 21 HD2 0.23 0.06 0.15 -0.04 3.68 4.07 3bh3D1 PRO 21 HD3 0.19 0.19 0.20 -0.04 3.65 4.20 3bh3D1 PRO 22 HA -0.07 0.03 0.53 -0.51 4.44 4.42 3bh3D1 PRO 22 HB2 -0.34 0.08 -0.05 -0.04 2.28 1.93 3bh3D1 PRO 22 HB3 -0.82 0.02 0.10 -0.04 2.02 1.27 3bh3D1 PRO 22 HG2 -0.29 0.04 0.06 -0.04 2.03 1.80 3bh3D1 PRO 22 HG3 -0.47 0.04 0.07 -0.04 2.03 1.63 3bh3D1 PRO 22 HD2 -0.24 0.06 0.24 -0.04 3.68 3.70 3bh3D1 PRO 22 HD3 -0.84 0.15 0.15 -0.04 3.65 3.06 3bh3D1 GLY 23 H -0.35 0.03 0.04 -0.55 8.43 7.61 3bh3D1 GLY 23 HA2 -0.94 0.22 0.08 -0.51 4.01 2.86 3bh3D1 GLY 23 HA3 -0.90 -0.15 0.27 -0.51 4.01 2.72 3bh3D1 PRO 24 HA -0.21 0.03 0.35 -0.51 4.44 4.10 3bh3D1 PRO 24 HB2 0.02 0.02 -0.13 -0.04 2.28 2.14 3bh3D1 PRO 24 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 3bh3D1 PRO 24 HG2 -0.06 -0.01 0.06 -0.04 2.03 1.98 3bh3D1 PRO 24 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 3bh3D1 PRO 24 HD2 -0.11 0.13 0.28 -0.04 3.68 3.94 3bh3D1 PRO 24 HD3 -0.09 0.08 0.21 -0.04 3.65 3.81 3bh3D1 TYR 25 H 0.11 0.24 0.10 -0.55 8.29 8.19 3bh3D1 TYR 25 HA -0.05 0.18 0.77 -0.75 4.56 4.70 3bh3D1 TYR 25 HB2 0.47 0.05 0.25 -0.04 3.06 3.78 3bh3D1 TYR 25 HB3 0.32 0.05 0.06 -0.04 2.98 3.36 3bh3D1 TYR 25 HD2 0.06 0.16 -0.01 -0.04 7.15 7.32 3bh3D1 TYR 25 HE2 0.02 0.13 -0.09 -0.04 6.85 6.87 3bh3D1 ARG 26 H -0.04 0.22 0.21 -0.55 8.46 8.30 3bh3D1 ARG 26 HA 0.17 0.18 0.89 -0.75 4.34 4.83 3bh3D1 ARG 26 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 3bh3D1 ARG 26 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.72 3bh3D1 ARG 26 HG2 0.09 -0.00 -0.04 -0.04 1.67 1.68 3bh3D1 ARG 26 HG3 0.04 -0.01 -0.04 -0.04 1.67 1.62 3bh3D1 ARG 26 HD2 0.06 -0.04 -0.06 -0.04 3.22 3.14 3bh3D1 ARG 26 HD3 0.09 0.03 -0.09 -0.04 3.22 3.21 3bh3D1 PHE 27 H 0.26 0.68 0.42 -0.55 8.34 9.14 3bh3D1 PHE 27 HA 0.07 0.28 1.06 -0.75 4.62 5.28 3bh3D1 PHE 27 HB2 0.09 0.06 0.08 -0.04 3.15 3.35 3bh3D1 PHE 27 HB3 0.05 -0.04 -0.04 -0.04 3.06 2.98 3bh3D1 PHE 27 HD2 0.06 0.02 -0.16 -0.04 7.28 7.15 3bh3D1 PHE 27 HE2 0.11 0.00 -0.12 -0.04 7.38 7.33 3bh3D1 PHE 27 HZ 0.27 0.01 -0.13 -0.04 7.32 7.42 3bh3D1 VAL 28 H 0.09 0.69 0.30 -0.55 8.24 8.77 3bh3D1 VAL 28 HA 0.11 0.07 1.13 -0.75 4.13 4.68 3bh3D1 VAL 28 HB 0.05 0.04 0.11 -0.04 2.12 2.28 3bh3D1 VAL 28 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 3bh3D1 VAL 28 HG23 0.05 -0.00 -0.11 -0.04 0.95 0.85 3bh3D1 ASN 29 H 0.10 0.15 0.08 -0.55 8.53 8.31 3bh3D1 ASN 29 HA 0.09 -0.05 0.27 -0.75 4.76 4.32 3bh3D1 ASN 29 HB2 0.06 0.16 -0.03 -0.04 2.88 3.02 3bh3D1 ASN 29 HB3 0.07 -0.02 0.18 -0.04 2.79 2.98 3bh3D1 ASN 29 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.97 3bh3D1 ASN 29 HD22 0.05 0.04 -0.09 -0.04 7.74 7.70 3bh3D1 ARG 30 H 0.12 0.32 -0.10 -0.55 8.46 8.25 3bh3D1 ARG 30 HA -0.02 0.27 0.67 -0.75 4.34 4.51 3bh3D1 ARG 30 HB2 0.14 -0.02 -0.05 -0.04 1.90 1.93 3bh3D1 ARG 30 HB3 0.17 -0.07 0.04 -0.04 1.80 1.90 3bh3D1 ARG 30 HG2 -0.27 -0.02 -0.24 -0.04 1.67 1.10 3bh3D1 ARG 30 HG3 -0.18 0.05 -0.08 -0.04 1.67 1.43 3bh3D1 ARG 30 HD2 -0.38 -0.01 -0.14 -0.04 3.22 2.65 3bh3D1 ARG 30 HD3 0.02 -0.02 -0.19 -0.04 3.22 3.00 3bh3D1 GLU 31 H -0.10 0.71 0.44 -0.55 8.60 9.10 3bh3D1 GLU 31 HA 0.07 0.23 1.15 -0.75 4.29 4.99 3bh3D1 GLU 31 HB2 0.08 0.04 -0.02 -0.04 2.09 2.15 3bh3D1 GLU 31 HB3 0.00 -0.07 0.21 -0.04 1.99 2.10 3bh3D1 GLU 31 HG2 0.11 -0.00 -0.31 -0.04 2.34 2.09 3bh3D1 GLU 31 HG3 0.25 0.02 -0.06 -0.04 2.34 2.51 3bh3D1 TYR 32 H -0.01 0.71 0.44 -0.55 8.29 8.88 3bh3D1 TYR 32 HA -0.17 0.24 0.88 -0.75 4.56 4.76 3bh3D1 TYR 32 HB2 -1.60 -0.06 0.10 -0.04 3.06 1.46 3bh3D1 TYR 32 HB3 -0.50 0.01 -0.15 -0.04 2.98 2.29 3bh3D1 TYR 32 HD2 -0.32 0.06 -0.21 -0.04 7.15 6.64 3bh3D1 TYR 32 HE2 -0.05 0.01 -0.23 -0.04 6.85 6.54 3bh3D1 MET 33 H 0.08 0.81 0.40 -0.55 8.47 9.20 3bh3D1 MET 33 HA 0.15 0.22 0.65 -0.75 4.52 4.78 3bh3D1 MET 33 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 3bh3D1 MET 33 HB3 0.16 -0.00 0.15 -0.04 2.03 2.29 3bh3D1 MET 33 HG2 0.30 -0.01 -0.28 -0.04 2.63 2.59 3bh3D1 MET 33 HG3 0.11 0.02 -0.11 -0.04 2.56 2.54 3bh3D1 MET 33 HE3 0.08 -0.03 -0.32 -0.04 2.10 1.79 3bh3D1 ILE 34 H 0.20 0.70 0.26 -0.55 8.25 8.86 3bh3D1 ILE 34 HA 0.15 0.31 1.03 -0.75 4.18 4.92 3bh3D1 ILE 34 HB 0.21 -0.07 0.03 -0.04 1.89 2.01 3bh3D1 ILE 34 HG12 0.18 0.06 -0.20 -0.04 1.49 1.48 3bh3D1 ILE 34 HG13 0.21 -0.10 -0.44 -0.04 1.21 0.84 3bh3D1 ILE 34 HG23 0.10 0.00 -0.31 -0.04 0.93 0.68 3bh3D1 ILE 34 HD13 0.26 -0.00 -0.18 -0.04 0.88 0.91 3bh3D1 ILE 35 H 0.20 0.89 0.28 -0.55 8.25 9.07 3bh3D1 ILE 35 HA 0.15 0.17 1.09 -0.75 4.18 4.84 3bh3D1 ILE 35 HB 0.27 -0.01 0.17 -0.04 1.89 2.29 3bh3D1 ILE 35 HG12 0.28 -0.05 -0.15 -0.04 1.49 1.53 3bh3D1 ILE 35 HG13 0.24 0.04 0.03 -0.04 1.21 1.48 3bh3D1 ILE 35 HG23 0.16 -0.01 -0.21 -0.04 0.93 0.84 3bh3D1 ILE 35 HD13 0.11 -0.02 -0.00 -0.04 0.88 0.94 3bh3D1 THR 36 H 0.12 0.47 0.28 -0.55 8.28 8.60 3bh3D1 THR 36 HA 0.05 0.39 1.18 -0.75 4.39 5.26 3bh3D1 THR 36 HB 0.06 -0.12 0.12 -0.04 4.32 4.34 3bh3D1 THR 36 HG23 -0.00 0.01 -0.19 -0.04 1.22 1.00 3bh3D1 TYR 37 H -0.16 0.81 0.47 -0.55 8.29 8.86 3bh3D1 TYR 37 HA 0.03 0.11 1.14 -0.75 4.56 5.08 3bh3D1 TYR 37 HB2 0.02 0.04 -0.05 -0.04 3.06 3.03 3bh3D1 TYR 37 HB3 0.03 -0.05 -0.24 -0.04 2.98 2.68 3bh3D1 TYR 37 HD2 0.05 0.05 -0.29 -0.04 7.15 6.92 3bh3D1 TYR 37 HE2 0.09 0.06 -0.29 -0.04 6.85 6.66 3bh3D1 ARG 38 H 0.16 0.55 0.37 -0.55 8.46 8.98 3bh3D1 ARG 38 HA 0.02 0.21 0.80 -0.75 4.34 4.62 3bh3D1 ARG 38 HB2 0.04 -0.04 0.09 -0.04 1.90 1.95 3bh3D1 ARG 38 HB3 0.07 -0.07 0.21 -0.04 1.80 1.96 3bh3D1 ARG 38 HG2 0.05 0.05 -0.15 -0.04 1.67 1.57 3bh3D1 ARG 38 HG3 0.03 0.10 0.10 -0.04 1.67 1.86 3bh3D1 ARG 38 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 3bh3D1 ARG 38 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 3bh3D1 THR 39 H 0.03 0.63 0.37 -0.55 8.28 8.77 3bh3D1 THR 39 HA 0.14 0.21 0.90 -0.75 4.39 4.89 3bh3D1 THR 39 HB 0.17 -0.01 -0.22 -0.04 4.32 4.22 3bh3D1 THR 39 HG23 0.01 0.03 -0.29 -0.04 1.22 0.93 3bh3D1 ASP 40 H 0.07 0.21 0.16 -0.55 8.40 8.28 3bh3D1 ASP 40 HA 0.03 0.16 0.68 -0.75 4.63 4.75 3bh3D1 ASP 40 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 3bh3D1 ASP 40 HB3 0.04 0.02 0.23 -0.04 2.70 2.94 3bh3D1 PRO 41 HA 0.01 0.12 0.39 -0.51 4.44 4.45 3bh3D1 PRO 41 HB2 0.01 -0.00 0.05 -0.04 2.28 2.29 3bh3D1 PRO 41 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 3bh3D1 PRO 41 HG2 0.01 0.02 0.13 -0.04 2.03 2.16 3bh3D1 PRO 41 HG3 0.01 0.11 0.17 -0.04 2.03 2.28 3bh3D1 PRO 41 HD2 0.02 0.02 0.26 -0.04 3.68 3.94 3bh3D1 PRO 41 HD3 0.02 0.31 0.40 -0.04 3.65 4.34 3bh3D1 ALA 42 H 0.01 0.13 -0.15 -0.55 8.40 7.85 3bh3D1 ALA 42 HA 0.01 0.08 0.46 -0.75 4.34 4.14 3bh3D1 ALA 42 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3bh3D1 ALA 43 H 0.03 0.24 -0.31 -0.55 8.40 7.80 3bh3D1 ALA 43 HA 0.03 0.07 0.49 -0.75 4.34 4.18 3bh3D1 ALA 43 HB3 0.04 0.06 0.16 -0.04 1.41 1.63 3bh3D1 ILE 44 H 0.03 0.25 -0.21 -0.55 8.25 7.78 3bh3D1 ILE 44 HA 0.04 0.09 0.42 -0.75 4.18 3.98 3bh3D1 ILE 44 HB 0.02 0.12 0.10 -0.04 1.89 2.08 3bh3D1 ILE 44 HG12 0.02 0.02 -0.09 -0.04 1.49 1.41 3bh3D1 ILE 44 HG13 0.02 -0.01 -0.10 -0.04 1.21 1.09 3bh3D1 ILE 44 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 3bh3D1 ILE 44 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.68 3bh3D1 GLU 45 H 0.01 0.28 -0.22 -0.55 8.60 8.13 3bh3D1 GLU 45 HA -0.00 0.09 0.43 -0.75 4.29 4.05 3bh3D1 GLU 45 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 3bh3D1 GLU 45 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.94 3bh3D1 GLU 45 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 3bh3D1 GLU 45 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 3bh3D1 ALA 46 H 0.02 0.33 -0.22 -0.55 8.40 7.98 3bh3D1 ALA 46 HA 0.01 0.01 0.46 -0.75 4.34 4.06 3bh3D1 ALA 46 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 3bh3D1 VAL 47 H 0.03 0.20 -0.62 -0.55 8.24 7.30 3bh3D1 VAL 47 HA 0.04 0.19 0.82 -0.75 4.13 4.43 3bh3D1 VAL 47 HB 0.09 -0.02 0.05 -0.04 2.12 2.21 3bh3D1 VAL 47 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 3bh3D1 VAL 47 HG23 0.09 0.01 -0.12 -0.04 0.95 0.89 3bh3D1 LEU 48 H 0.00 0.16 -0.07 -0.55 8.37 7.91 3bh3D1 LEU 48 HA -0.14 0.13 0.60 -0.75 4.35 4.19 3bh3D1 LEU 48 HB2 -0.02 0.16 0.06 -0.04 1.64 1.81 3bh3D1 LEU 48 HB3 -0.05 -0.06 0.06 -0.04 1.64 1.55 3bh3D1 LEU 48 HG -0.18 0.06 -0.36 -0.04 1.64 1.13 3bh3D1 LEU 48 HD13 -0.23 0.00 -0.13 -0.04 0.93 0.53 3bh3D1 LEU 48 HD23 -0.04 -0.04 -0.27 -0.04 0.89 0.50 3bh3D1 PRO 49 HA -0.03 0.06 0.56 -0.51 4.44 4.51 3bh3D1 PRO 49 HB2 0.02 0.05 -0.03 -0.04 2.28 2.27 3bh3D1 PRO 49 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 3bh3D1 PRO 49 HG2 -0.25 -0.08 0.08 -0.04 2.03 1.74 3bh3D1 PRO 49 HG3 -0.08 0.06 0.07 -0.04 2.03 2.04 3bh3D1 PRO 49 HD2 -0.70 -0.01 0.15 -0.04 3.68 3.08 3bh3D1 PRO 49 HD3 -0.22 0.39 0.32 -0.04 3.65 4.09 3bh3D1 GLU 50 H -0.01 0.12 0.18 -0.55 8.60 8.34 3bh3D1 GLU 50 HA -0.08 0.18 0.51 -0.75 4.29 4.14 3bh3D1 GLU 50 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 3bh3D1 GLU 50 HB3 -0.07 -0.04 0.06 -0.04 1.99 1.90 3bh3D1 GLU 50 HG2 -0.05 0.16 0.01 -0.04 2.34 2.41 3bh3D1 GLU 50 HG3 -0.03 0.06 0.10 -0.04 2.34 2.43 3bh3D1 PRO 51 HA -0.14 0.04 0.28 -0.51 4.44 4.10 3bh3D1 PRO 51 HB2 -0.10 -0.05 0.09 -0.04 2.28 2.18 3bh3D1 PRO 51 HB3 -0.37 0.00 0.09 -0.04 2.02 1.71 3bh3D1 PRO 51 HG2 -0.25 0.03 -0.06 -0.04 2.03 1.71 3bh3D1 PRO 51 HG3 -1.08 -0.00 0.05 -0.04 2.03 0.96 3bh3D1 PRO 51 HD2 -0.33 0.12 -0.02 -0.04 3.68 3.40 3bh3D1 PRO 51 HD3 -0.89 0.09 0.37 -0.04 3.65 3.18 3bh3D1 LEU 52 H -0.15 0.40 0.14 -0.55 8.37 8.21 3bh3D1 LEU 52 HA -0.12 0.05 0.63 -0.75 4.35 4.15 3bh3D1 LEU 52 HB2 -0.26 0.45 0.11 -0.04 1.64 1.89 3bh3D1 LEU 52 HB3 -0.24 -0.05 -0.17 -0.04 1.64 1.14 3bh3D1 LEU 52 HG -0.24 -0.02 -0.13 -0.04 1.64 1.21 3bh3D1 LEU 52 HD13 -0.53 -0.02 -0.12 -0.04 0.93 0.22 3bh3D1 LEU 52 HD23 -0.44 0.00 -0.09 -0.04 0.89 0.33 3bh3D1 GLN 53 H -0.07 0.70 0.38 -0.55 8.47 8.93 3bh3D1 GLN 53 HA -0.06 0.16 0.90 -0.75 4.36 4.60 3bh3D1 GLN 53 HB2 -0.06 0.03 -0.05 -0.04 2.15 2.03 3bh3D1 GLN 53 HB3 -0.05 -0.07 0.06 -0.04 2.02 1.92 3bh3D1 GLN 53 HG2 -0.03 0.09 -0.04 -0.04 2.40 2.38 3bh3D1 GLN 53 HG3 -0.04 -0.10 0.14 -0.04 2.39 2.35 3bh3D1 GLN 53 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.83 3bh3D1 GLN 53 HE22 -0.04 0.06 0.02 -0.04 7.69 7.69 3bh3D1 MET 54 H -0.03 0.12 0.10 -0.55 8.47 8.11 3bh3D1 MET 54 HA -0.01 0.11 0.41 -0.75 4.52 4.28 3bh3D1 MET 54 HB2 -0.02 0.02 0.04 -0.04 2.15 2.15 3bh3D1 MET 54 HB3 -0.01 -0.06 0.10 -0.04 2.03 2.02 3bh3D1 MET 54 HG2 -0.00 0.27 -0.24 -0.04 2.63 2.62 3bh3D1 MET 54 HG3 0.00 0.02 -0.06 -0.04 2.56 2.48 3bh3D1 MET 54 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 3bh3D1 ALA 55 H 0.01 0.36 0.10 -0.55 8.40 8.31 3bh3D1 ALA 55 HA -0.00 0.13 0.69 -0.75 4.34 4.40 3bh3D1 ALA 55 HB3 0.01 0.01 -0.02 -0.04 1.41 1.36 3bh3D1 GLU 56 H 0.00 0.06 0.09 -0.55 8.60 8.21 3bh3D1 GLU 56 HA 0.00 0.12 0.56 -0.75 4.29 4.21 3bh3D1 GLU 56 HB2 0.00 0.04 0.04 -0.04 2.09 2.12 3bh3D1 GLU 56 HB3 0.00 -0.01 0.09 -0.04 1.99 2.03 3bh3D1 GLU 56 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 3bh3D1 GLU 56 HG3 -0.00 0.00 -0.06 -0.04 2.34 2.24 3bh3D1 PRO 57 HA -0.00 0.19 0.44 -0.51 4.44 4.56 3bh3D1 PRO 57 HB2 0.01 0.11 0.19 -0.04 2.28 2.55 3bh3D1 PRO 57 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 3bh3D1 PRO 57 HG2 0.01 0.00 0.13 -0.04 2.03 2.13 3bh3D1 PRO 57 HG3 0.01 0.01 0.13 -0.04 2.03 2.13 3bh3D1 PRO 57 HD2 0.00 0.05 0.10 -0.04 3.68 3.79 3bh3D1 PRO 57 HD3 0.00 0.13 0.22 -0.04 3.65 3.96 3bh3D1 VAL 58 H -0.03 0.56 -0.00 -0.55 8.24 8.22 3bh3D1 VAL 58 HA -0.09 0.23 1.21 -0.75 4.13 4.73 3bh3D1 VAL 58 HB -0.07 0.03 -0.07 -0.04 2.12 1.97 3bh3D1 VAL 58 HG13 -0.01 -0.04 -0.31 -0.04 0.97 0.58 3bh3D1 VAL 58 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 3bh3D1 VAL 59 H -0.46 0.73 0.40 -0.55 8.24 8.37 3bh3D1 VAL 59 HA -0.18 0.28 1.00 -0.75 4.13 4.48 3bh3D1 VAL 59 HB -1.60 -0.05 0.08 -0.04 2.12 0.51 3bh3D1 VAL 59 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.73 3bh3D1 VAL 59 HG23 -0.15 0.01 -0.16 -0.04 0.95 0.61 3bh3D1 ARG 60 H -0.08 0.71 0.25 -0.55 8.46 8.78 3bh3D1 ARG 60 HA 0.01 0.12 0.79 -0.75 4.34 4.51 3bh3D1 ARG 60 HB2 -0.02 -0.02 0.12 -0.04 1.90 1.95 3bh3D1 ARG 60 HB3 0.03 -0.03 -0.09 -0.04 1.80 1.67 3bh3D1 ARG 60 HG2 0.00 -0.04 -0.13 -0.04 1.67 1.46 3bh3D1 ARG 60 HG3 -0.03 0.03 -0.16 -0.04 1.67 1.48 3bh3D1 ARG 60 HD2 0.00 -0.01 -0.14 -0.04 3.22 3.04 3bh3D1 ARG 60 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.03 3bh3D1 TYR 61 H 0.20 0.72 0.19 -0.55 8.29 8.86 3bh3D1 TYR 61 HA -0.02 0.19 0.95 -0.75 4.56 4.92 3bh3D1 TYR 61 HB2 0.34 -0.00 0.05 -0.04 3.06 3.40 3bh3D1 TYR 61 HB3 0.11 -0.06 0.13 -0.04 2.98 3.12 3bh3D1 TYR 61 HD2 -0.22 -0.04 -0.21 -0.04 7.15 6.64 3bh3D1 TYR 61 HE2 -0.50 -0.03 -0.15 -0.04 6.85 6.12 3bh3D1 GLU 62 H -0.69 0.71 0.41 -0.55 8.60 8.49 3bh3D1 GLU 62 HA -0.06 0.29 1.20 -0.75 4.29 4.96 3bh3D1 GLU 62 HB2 -0.01 0.02 -0.06 -0.04 2.09 2.00 3bh3D1 GLU 62 HB3 -0.04 -0.02 -0.17 -0.04 1.99 1.71 3bh3D1 GLU 62 HG2 -0.29 0.14 0.01 -0.04 2.34 2.15 3bh3D1 GLU 62 HG3 -0.21 -0.07 -0.28 -0.04 2.34 1.74 3bh3D1 PHE 63 H 0.12 0.78 0.42 -0.55 8.34 9.11 3bh3D1 PHE 63 HA -0.04 0.20 0.82 -0.75 4.62 4.85 3bh3D1 PHE 63 HB2 0.00 -0.08 0.18 -0.04 3.15 3.22 3bh3D1 PHE 63 HB3 -0.01 0.05 0.06 -0.04 3.06 3.12 3bh3D1 PHE 63 HD2 0.09 0.06 -0.05 -0.04 7.28 7.33 3bh3D1 PHE 63 HE2 0.15 -0.02 -0.31 -0.04 7.38 7.16 3bh3D1 PHE 63 HZ 0.04 -0.05 -0.38 -0.04 7.32 6.89 3bh3D1 ILE 64 H -0.05 0.71 0.26 -0.55 8.25 8.63 3bh3D1 ILE 64 HA -0.28 0.37 1.19 -0.75 4.18 4.71 3bh3D1 ILE 64 HB -0.32 -0.07 -0.04 -0.04 1.89 1.42 3bh3D1 ILE 64 HG12 -0.89 0.02 -0.25 -0.04 1.49 0.32 3bh3D1 ILE 64 HG13 -0.27 -0.13 -0.56 -0.04 1.21 0.21 3bh3D1 ILE 64 HG23 -0.73 0.00 -0.32 -0.04 0.93 -0.15 3bh3D1 ILE 64 HD13 -0.28 -0.00 -0.24 -0.04 0.88 0.32 3bh3D1 ARG 65 H -0.16 0.66 0.36 -0.55 8.46 8.77 3bh3D1 ARG 65 HA -0.11 0.13 1.01 -0.75 4.34 4.61 3bh3D1 ARG 65 HB2 -0.05 -0.01 0.27 -0.04 1.90 2.07 3bh3D1 ARG 65 HB3 -0.05 0.03 0.08 -0.04 1.80 1.83 3bh3D1 ARG 65 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 3bh3D1 ARG 65 HG3 -0.02 0.02 0.08 -0.04 1.67 1.71 3bh3D1 ARG 65 HD2 -0.05 0.06 0.15 -0.04 3.22 3.33 3bh3D1 ARG 65 HD3 -0.02 -0.07 0.04 -0.04 3.22 3.13 3bh3D1 MET 66 H -0.22 0.66 0.25 -0.55 8.47 8.61 3bh3D1 MET 66 HA -0.07 0.16 0.81 -0.75 4.52 4.67 3bh3D1 MET 66 HB2 -0.70 -0.06 0.11 -0.04 2.15 1.46 3bh3D1 MET 66 HB3 0.00 0.00 -0.03 -0.04 2.03 1.97 3bh3D1 MET 66 HG2 -0.36 -0.09 -0.65 -0.04 2.63 1.49 3bh3D1 MET 66 HG3 -0.75 0.02 -0.29 -0.04 2.56 1.49 3bh3D1 MET 66 HE3 -0.26 0.01 -0.23 -0.04 2.10 1.58 3bh3D1 PRO 67 HA -0.00 -0.00 0.30 -0.51 4.44 4.22 3bh3D1 PRO 67 HB2 0.01 -0.00 0.07 -0.04 2.28 2.32 3bh3D1 PRO 67 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 3bh3D1 PRO 67 HG2 0.02 0.11 0.03 -0.04 2.03 2.15 3bh3D1 PRO 67 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 3bh3D1 PRO 67 HD2 0.00 0.24 -0.06 -0.04 3.68 3.83 3bh3D1 PRO 67 HD3 -0.03 0.00 -0.20 -0.04 3.65 3.37 3bh3D1 ASP 68 H 0.02 0.11 -0.60 -0.55 8.40 7.38 3bh3D1 ASP 68 HA 0.02 0.09 0.78 -0.75 4.63 4.77 3bh3D1 ASP 68 HB2 0.02 0.03 -0.27 -0.04 2.71 2.45 3bh3D1 ASP 68 HB3 0.03 0.14 0.16 -0.04 2.70 2.99 3bh3D1 SER 69 H 0.01 0.41 0.21 -0.55 8.46 8.55 3bh3D1 SER 69 HA -0.42 0.31 1.05 -0.75 4.49 4.68 3bh3D1 SER 69 HB2 0.24 -0.13 0.05 -0.04 3.95 4.07 3bh3D1 SER 69 HB3 -0.31 0.04 -0.03 -0.04 3.93 3.58 3bh3D1 THR 70 H -0.25 0.51 0.31 -0.55 8.28 8.30 3bh3D1 THR 70 HA -0.08 -0.00 0.39 -0.75 4.39 3.95 3bh3D1 THR 70 HB -0.11 0.09 0.11 -0.04 4.32 4.36 3bh3D1 THR 70 HG23 -0.07 0.02 0.09 -0.04 1.22 1.22 3bh3D1 GLY 71 H -0.07 0.11 0.20 -0.55 8.43 8.12 3bh3D1 GLY 71 HA2 -0.05 0.01 0.37 -0.51 4.01 3.83 3bh3D1 GLY 71 HA3 -0.20 0.17 0.32 -0.51 4.01 3.79 3bh3D1 PHE 72 H 0.01 0.23 -0.71 -0.55 8.34 7.31 3bh3D1 PHE 72 HA 0.04 0.18 0.82 -0.75 4.62 4.91 3bh3D1 PHE 72 HB2 0.17 0.02 -0.14 -0.04 3.15 3.16 3bh3D1 PHE 72 HB3 -0.09 -0.08 -0.13 -0.04 3.06 2.73 3bh3D1 PHE 72 HD2 0.11 0.00 -0.20 -0.04 7.28 7.15 3bh3D1 PHE 72 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 3bh3D1 PHE 72 HZ -0.28 -0.01 -0.12 -0.04 7.32 6.87 3bh3D1 GLY 73 H 0.17 0.49 0.16 -0.55 8.43 8.70 3bh3D1 GLY 73 HA2 0.10 -0.01 0.31 -0.51 4.01 3.91 3bh3D1 GLY 73 HA3 0.14 0.14 0.83 -0.51 4.01 4.61 3bh3D1 ASP 74 H 0.17 0.22 0.14 -0.55 8.40 8.38 3bh3D1 ASP 74 HA 0.10 0.27 0.83 -0.75 4.63 5.08 3bh3D1 ASP 74 HB2 0.06 0.11 -0.04 -0.04 2.71 2.80 3bh3D1 ASP 74 HB3 0.07 -0.06 0.19 -0.04 2.70 2.86 3bh3D1 TYR 75 H -0.09 0.51 0.11 -0.55 8.29 8.27 3bh3D1 TYR 75 HA 0.01 0.16 0.81 -0.75 4.56 4.79 3bh3D1 TYR 75 HB2 -0.01 -0.10 0.07 -0.04 3.06 2.98 3bh3D1 TYR 75 HB3 0.01 0.06 -0.42 -0.04 2.98 2.59 3bh3D1 TYR 75 HD2 0.01 0.04 -0.36 -0.04 7.15 6.80 3bh3D1 TYR 75 HE2 0.03 -0.01 -0.22 -0.04 6.85 6.61 3bh3D1 SER 76 H 0.17 0.14 0.26 -0.55 8.46 8.48 3bh3D1 SER 76 HA -0.11 0.23 0.90 -0.75 4.49 4.76 3bh3D1 SER 76 HB2 0.04 0.09 0.07 -0.04 3.95 4.11 3bh3D1 SER 76 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 3bh3D1 GLU 77 H -0.03 0.51 0.36 -0.55 8.60 8.89 3bh3D1 GLU 77 HA 0.03 0.41 0.99 -0.75 4.29 4.97 3bh3D1 GLU 77 HB2 -0.04 -0.01 -0.28 -0.04 2.09 1.71 3bh3D1 GLU 77 HB3 -0.16 -0.05 -0.05 -0.04 1.99 1.70 3bh3D1 GLU 77 HG2 -0.10 0.03 -0.04 -0.04 2.34 2.19 3bh3D1 GLU 77 HG3 -0.19 -0.01 -0.17 -0.04 2.34 1.92 3bh3D1 SER 78 H 0.06 0.55 0.41 -0.55 8.46 8.94 3bh3D1 SER 78 HA -0.17 0.21 0.59 -0.75 4.49 4.36 3bh3D1 SER 78 HB2 0.17 0.00 0.16 -0.04 3.95 4.24 3bh3D1 SER 78 HB3 0.12 -0.07 0.07 -0.04 3.93 4.01 3bh3D1 GLY 79 H -0.56 0.56 0.34 -0.55 8.43 8.21 3bh3D1 GLY 79 HA2 -0.08 0.04 0.37 -0.51 4.01 3.83 3bh3D1 GLY 79 HA3 -0.18 0.11 0.55 -0.51 4.01 3.98 3bh3D1 GLN 80 H -0.15 0.73 0.36 -0.55 8.47 8.86 3bh3D1 GLN 80 HA -0.20 0.16 0.85 -0.75 4.36 4.42 3bh3D1 GLN 80 HB2 0.05 -0.04 0.00 -0.04 2.15 2.12 3bh3D1 GLN 80 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 3bh3D1 GLN 80 HG2 0.09 0.04 -0.07 -0.04 2.40 2.42 3bh3D1 GLN 80 HG3 0.31 -0.02 -0.06 -0.04 2.39 2.58 3bh3D1 GLN 80 HE21 0.22 0.43 0.13 -0.04 6.97 7.71 3bh3D1 GLN 80 HE22 0.43 -0.06 -0.04 -0.04 7.69 7.98 3bh3D1 VAL 81 H -0.09 0.59 0.35 -0.55 8.24 8.54 3bh3D1 VAL 81 HA -0.06 0.21 1.01 -0.75 4.13 4.54 3bh3D1 VAL 81 HB -0.03 0.00 0.08 -0.04 2.12 2.13 3bh3D1 VAL 81 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.76 3bh3D1 VAL 81 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 3bh3D1 ILE 82 H 0.03 0.62 0.35 -0.55 8.25 8.70 3bh3D1 ILE 82 HA -0.01 0.19 1.03 -0.75 4.18 4.64 3bh3D1 ILE 82 HB 0.03 0.14 0.19 -0.04 1.89 2.21 3bh3D1 ILE 82 HG12 0.23 0.06 0.05 -0.04 1.49 1.80 3bh3D1 ILE 82 HG13 0.15 -0.06 -0.21 -0.04 1.21 1.05 3bh3D1 ILE 82 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 3bh3D1 ILE 82 HD13 0.11 -0.00 -0.08 -0.04 0.88 0.87 3bh3D1 PRO 83 HA 0.05 0.24 0.84 -0.51 4.44 5.05 3bh3D1 PRO 83 HB2 0.02 -0.06 0.07 -0.04 2.28 2.27 3bh3D1 PRO 83 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 3bh3D1 PRO 83 HG2 0.00 0.13 0.24 -0.04 2.03 2.36 3bh3D1 PRO 83 HG3 -0.01 -0.07 0.10 -0.04 2.03 2.01 3bh3D1 PRO 83 HD2 -0.01 0.42 0.42 -0.04 3.68 4.47 3bh3D1 PRO 83 HD3 -0.01 0.02 0.11 -0.04 3.65 3.72 3bh3D1 VAL 84 H 0.08 0.68 0.43 -0.55 8.24 8.88 3bh3D1 VAL 84 HA 0.02 0.15 0.78 -0.75 4.13 4.33 3bh3D1 VAL 84 HB 0.12 -0.01 -0.47 -0.04 2.12 1.72 3bh3D1 VAL 84 HG13 0.19 -0.01 -0.51 -0.04 0.97 0.60 3bh3D1 VAL 84 HG23 -0.05 0.00 -0.17 -0.04 0.95 0.69 3bh3D1 THR 85 H -0.01 0.86 0.30 -0.55 8.28 8.88 3bh3D1 THR 85 HA 0.07 0.40 0.67 -0.75 4.39 4.77 3bh3D1 THR 85 HB -0.00 -0.09 -0.23 -0.04 4.32 3.96 3bh3D1 THR 85 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 3bh3D1 PHE 86 H 0.03 0.65 0.13 -0.55 8.34 8.60 3bh3D1 PHE 86 HA -0.25 0.15 0.66 -0.75 4.62 4.42 3bh3D1 PHE 86 HB2 -0.75 0.04 -0.10 -0.04 3.15 2.29 3bh3D1 PHE 86 HB3 -0.89 0.04 0.00 -0.04 3.06 2.17 3bh3D1 PHE 86 HD2 -0.25 0.04 -0.15 -0.04 7.28 6.88 3bh3D1 PHE 86 HE2 -0.16 -0.00 -0.07 -0.04 7.38 7.10 3bh3D1 PHE 86 HZ -0.01 0.17 -0.03 -0.04 7.32 7.41 3bh3D1 ARG 87 H -0.51 0.23 0.08 -0.55 8.46 7.71 3bh3D1 ARG 87 HA -0.32 0.04 0.30 -0.75 4.34 3.60 3bh3D1 ARG 87 HB2 -0.33 0.10 0.30 -0.04 1.90 1.94 3bh3D1 ARG 87 HB3 -0.30 -0.01 0.17 -0.04 1.80 1.62 3bh3D1 ARG 87 HG2 -2.04 -0.11 -0.35 -0.04 1.67 -0.87 3bh3D1 ARG 87 HG3 -0.73 0.05 -0.06 -0.04 1.67 0.89 3bh3D1 ARG 87 HD2 -0.53 0.05 0.00 -0.04 3.22 2.70 3bh3D1 ARG 87 HD3 -0.33 -0.01 0.03 -0.04 3.22 2.86 3bh3D1 GLY 88 H -0.13 0.09 -0.24 -0.55 8.43 7.61 3bh3D1 GLY 88 HA2 -0.05 0.01 0.15 -0.51 4.01 3.61 3bh3D1 GLY 88 HA3 -0.06 0.04 0.33 -0.51 4.01 3.81 3bh3D1 GLU 89 H -0.04 0.38 -0.73 -0.55 8.60 7.68 3bh3D1 GLU 89 HA 0.05 0.09 0.87 -0.75 4.29 4.55 3bh3D1 GLU 89 HB2 0.07 0.01 0.06 -0.04 2.09 2.19 3bh3D1 GLU 89 HB3 0.18 0.08 0.10 -0.04 1.99 2.32 3bh3D1 GLU 89 HG2 0.21 0.14 -0.12 -0.04 2.34 2.52 3bh3D1 GLU 89 HG3 0.10 -0.06 0.12 -0.04 2.34 2.46 3bh3D1 ARG 90 H 0.06 0.11 0.15 -0.55 8.46 8.23 3bh3D1 ARG 90 HA 0.09 0.25 0.82 -0.75 4.34 4.74 3bh3D1 ARG 90 HB2 0.03 -0.05 0.11 -0.04 1.90 1.95 3bh3D1 ARG 90 HB3 0.04 -0.03 0.14 -0.04 1.80 1.91 3bh3D1 ARG 90 HG2 0.04 0.06 -0.05 -0.04 1.67 1.68 3bh3D1 ARG 90 HG3 0.04 0.04 0.11 -0.04 1.67 1.82 3bh3D1 ARG 90 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3bh3D1 ARG 90 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3bh3D1 GLY 91 H 0.16 0.73 0.40 -0.55 8.43 9.17 3bh3D1 GLY 91 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 3bh3D1 GLY 91 HA3 0.15 0.12 0.47 -0.51 4.01 4.24 3bh3D1 SER 92 H -0.07 0.47 0.37 -0.55 8.46 8.69 3bh3D1 SER 92 HA 0.08 0.26 1.07 -0.75 4.49 5.15 3bh3D1 SER 92 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.89 3bh3D1 SER 92 HB3 -0.02 -0.01 -0.06 -0.04 3.93 3.79 3bh3D1 TYR 93 H 0.17 0.75 0.34 -0.55 8.29 9.00 3bh3D1 TYR 93 HA 0.09 0.36 0.77 -0.75 4.56 5.03 3bh3D1 TYR 93 HB2 0.08 -0.03 -0.04 -0.04 3.06 3.02 3bh3D1 TYR 93 HB3 0.04 -0.03 0.08 -0.04 2.98 3.03 3bh3D1 TYR 93 HD2 0.05 -0.02 -0.15 -0.04 7.15 6.99 3bh3D1 TYR 93 HE2 0.02 -0.06 -0.04 -0.04 6.85 6.73 3bh3D1 THR 94 H -0.14 0.42 0.14 -0.55 8.28 8.15 3bh3D1 THR 94 HA -0.17 0.06 0.91 -0.75 4.39 4.44 3bh3D1 THR 94 HB -0.09 0.05 0.11 -0.04 4.32 4.35 3bh3D1 THR 94 HG23 -0.07 -0.02 -0.20 -0.04 1.22 0.88 3bh3D1 LEU 95 H -0.20 0.48 0.41 -0.55 8.37 8.51 3bh3D1 LEU 95 HA -0.32 0.16 0.73 -0.75 4.35 4.17 3bh3D1 LEU 95 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.57 3bh3D1 LEU 95 HB3 -0.05 -0.01 0.11 -0.04 1.64 1.66 3bh3D1 LEU 95 HG 0.00 -0.02 -0.21 -0.04 1.64 1.37 3bh3D1 LEU 95 HD13 0.07 0.01 0.03 -0.04 0.93 1.01 3bh3D1 LEU 95 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.80 3bh3D1 ALA 96 H -0.13 0.26 0.23 -0.55 8.40 8.21 3bh3D1 ALA 96 HA -0.22 0.27 0.64 -0.75 4.34 4.28 3bh3D1 ALA 96 HB3 -0.06 0.01 -0.06 -0.04 1.41 1.25 3bh3D1 MET 97 H -0.43 0.55 0.18 -0.55 8.47 8.22 3bh3D1 MET 97 HA -0.18 0.20 0.75 -0.75 4.52 4.53 3bh3D1 MET 97 HB2 -0.23 -0.00 -0.22 -0.04 2.15 1.65 3bh3D1 MET 97 HB3 -0.21 -0.03 -0.08 -0.04 2.03 1.67 3bh3D1 MET 97 HG2 -0.18 -0.02 -0.12 -0.04 2.63 2.27 3bh3D1 MET 97 HG3 -0.16 -0.00 -0.47 -0.04 2.56 1.89 3bh3D1 MET 97 HE3 -0.25 -0.00 -0.18 -0.04 2.10 1.62 3bh3D1 PHE 98 H 0.02 0.36 0.28 -0.55 8.34 8.45 3bh3D1 PHE 98 HA 0.00 0.42 0.84 -0.75 4.62 5.13 3bh3D1 PHE 98 HB2 0.03 -0.07 0.03 -0.04 3.15 3.09 3bh3D1 PHE 98 HB3 0.07 -0.02 -0.22 -0.04 3.06 2.85 3bh3D1 PHE 98 HD2 0.13 0.13 -0.25 -0.04 7.28 7.24 3bh3D1 PHE 98 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 3bh3D1 PHE 98 HZ -0.07 -0.06 -0.09 -0.04 7.32 7.07 3bh3D1 LEU 99 H 0.04 0.56 0.40 -0.55 8.37 8.83 3bh3D1 LEU 99 HA 0.06 0.33 1.12 -0.75 4.35 5.12 3bh3D1 LEU 99 HB2 -0.10 -0.02 -0.00 -0.04 1.64 1.48 3bh3D1 LEU 99 HB3 -0.03 0.00 0.14 -0.04 1.64 1.71 3bh3D1 LEU 99 HG -0.15 0.03 -0.13 -0.04 1.64 1.34 3bh3D1 LEU 99 HD13 -0.32 0.01 -0.24 -0.04 0.93 0.35 3bh3D1 LEU 99 HD23 -0.09 -0.02 -0.33 -0.04 0.89 0.40 3bh3D1 ASP 100 H 0.07 0.25 0.28 -0.55 8.40 8.46 3bh3D1 ASP 100 HA -0.00 0.16 0.96 -0.75 4.63 4.99 3bh3D1 ASP 100 HB2 0.02 -0.04 0.33 -0.04 2.71 2.98 3bh3D1 ASP 100 HB3 0.03 0.16 0.27 -0.04 2.70 3.11 3bh3D1 ASP 101 H -0.09 0.25 -0.16 -0.55 8.40 7.85 3bh3D1 ASP 101 HA -0.04 0.13 0.79 -0.75 4.63 4.75 3bh3D1 ASP 101 HB2 0.03 0.05 -0.15 -0.04 2.71 2.60 3bh3D1 ASP 101 HB3 -0.38 -0.06 -0.01 -0.04 2.70 2.21 3bh3D1 GLN 102 H -0.04 0.17 0.16 -0.55 8.47 8.22 3bh3D1 GLN 102 HA -0.08 0.07 0.40 -0.75 4.36 3.99 3bh3D1 GLN 102 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 3bh3D1 GLN 102 HB3 -0.00 0.07 0.18 -0.04 2.02 2.23 3bh3D1 GLN 102 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 3bh3D1 GLN 102 HG3 0.02 0.06 -0.15 -0.04 2.39 2.28 3bh3D1 GLN 102 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.95 3bh3D1 GLN 102 HE22 0.03 0.04 -0.01 -0.04 7.69 7.72 3bh3D1 PRO 103 HA 0.13 0.09 0.44 -0.51 4.44 4.59 3bh3D1 PRO 103 HB2 0.26 0.04 0.21 -0.04 2.28 2.75 3bh3D1 PRO 103 HB3 0.32 0.17 0.29 -0.04 2.02 2.76 3bh3D1 PRO 103 HG2 0.11 0.06 0.17 -0.04 2.03 2.33 3bh3D1 PRO 103 HG3 0.12 0.14 0.21 -0.04 2.03 2.46 3bh3D1 PRO 103 HD2 -0.01 0.10 0.14 -0.04 3.68 3.87 3bh3D1 PRO 103 HD3 0.02 -0.01 0.26 -0.04 3.65 3.88 3bh3D1 PRO 104 HA -1.43 0.06 0.39 -0.51 4.44 2.94 3bh3D1 PRO 104 HB2 -0.91 0.02 -0.15 -0.04 2.28 1.20 3bh3D1 PRO 104 HB3 -1.35 0.01 -0.04 -0.04 2.02 0.60 3bh3D1 PRO 104 HG2 -0.68 0.27 -0.10 -0.04 2.03 1.48 3bh3D1 PRO 104 HG3 -1.63 -0.01 -0.13 -0.04 2.03 0.23 3bh3D1 PRO 104 HD2 -0.26 -0.04 -0.46 -0.04 3.68 2.87 3bh3D1 PRO 104 HD3 -0.25 0.19 0.02 -0.04 3.65 3.58 3bh3D1 LEU 105 H -0.30 0.33 -0.45 -0.55 8.37 7.40 3bh3D1 LEU 105 HA -0.24 0.01 0.41 -0.75 4.35 3.78 3bh3D1 LEU 105 HB2 -0.17 0.20 0.16 -0.04 1.64 1.79 3bh3D1 LEU 105 HB3 -0.11 -0.02 0.10 -0.04 1.64 1.57 3bh3D1 LEU 105 HG -0.13 -0.04 -0.11 -0.04 1.64 1.32 3bh3D1 LEU 105 HD13 -0.06 -0.02 -0.22 -0.04 0.93 0.59 3bh3D1 LEU 105 HD23 -0.07 -0.01 -0.24 -0.04 0.89 0.53 3bh3D1 ALA 106 H -0.10 0.54 0.09 -0.55 8.40 8.38 3bh3D1 ALA 106 HA -0.06 0.03 0.45 -0.75 4.34 4.01 3bh3D1 ALA 106 HB3 0.11 0.01 0.05 -0.04 1.41 1.53 3bh3D1 GLY 107 H -0.42 0.67 -0.07 -0.55 8.43 8.06 3bh3D1 GLY 107 HA2 -2.05 -0.01 0.30 -0.51 4.01 1.75 3bh3D1 GLY 107 HA3 -0.67 0.10 0.23 -0.51 4.01 3.16 3bh3D1 GLY 108 H -0.31 0.69 -0.25 -0.55 8.43 8.02 3bh3D1 GLY 108 HA2 0.35 -0.09 0.28 -0.51 4.01 4.04 3bh3D1 GLY 108 HA3 -0.09 0.11 0.31 -0.51 4.01 3.83 3bh3D1 ARG 109 H -0.06 0.47 -0.23 -0.55 8.46 8.09 3bh3D1 ARG 109 HA 0.05 0.10 0.49 -0.75 4.34 4.23 3bh3D1 ARG 109 HB2 -0.03 0.02 0.20 -0.04 1.90 2.05 3bh3D1 ARG 109 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 3bh3D1 ARG 109 HG2 -0.02 0.05 0.15 -0.04 1.67 1.81 3bh3D1 ARG 109 HG3 -0.06 0.15 0.14 -0.04 1.67 1.86 3bh3D1 ARG 109 HD2 -0.05 0.25 0.08 -0.04 3.22 3.46 3bh3D1 ARG 109 HD3 -0.04 -0.10 -0.02 -0.04 3.22 3.02 3bh3D1 GLU 110 H -0.07 0.79 0.11 -0.55 8.60 8.88 3bh3D1 GLU 110 HA 0.01 0.04 0.33 -0.75 4.29 3.92 3bh3D1 GLU 110 HB2 0.04 0.11 0.07 -0.04 2.09 2.26 3bh3D1 GLU 110 HB3 0.10 -0.03 0.01 -0.04 1.99 2.02 3bh3D1 GLU 110 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 3bh3D1 GLU 110 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 3bh3D1 LEU 111 H -0.05 0.45 -0.22 -0.55 8.37 8.01 3bh3D1 LEU 111 HA -0.13 0.12 0.55 -0.75 4.35 4.13 3bh3D1 LEU 111 HB2 -0.16 -0.02 0.02 -0.04 1.64 1.44 3bh3D1 LEU 111 HB3 -0.42 0.00 0.10 -0.04 1.64 1.28 3bh3D1 LEU 111 HG -0.81 -0.04 -0.12 -0.04 1.64 0.62 3bh3D1 LEU 111 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 3bh3D1 LEU 111 HD23 -0.76 -0.02 -0.07 -0.04 0.89 0.00 3bh3D1 TRP 112 H 0.33 0.24 0.06 -0.55 7.97 8.04 3bh3D1 TRP 112 HA -0.10 0.07 0.47 -0.75 4.62 4.30 3bh3D1 TRP 112 HB2 -0.50 0.07 0.05 -0.04 3.23 2.81 3bh3D1 TRP 112 HB3 -0.66 -0.02 -0.11 -0.04 3.23 2.41 3bh3D1 TRP 112 HD1 -0.17 -0.03 -0.06 -0.04 7.22 6.92 3bh3D1 TRP 112 HE1 0.07 0.42 -0.04 -0.04 10.20 10.62 3bh3D1 TRP 112 HE3 0.02 0.14 -0.03 -0.04 7.59 7.68 3bh3D1 TRP 112 HZ2 0.26 0.10 -0.19 -0.04 7.44 7.56 3bh3D1 TRP 112 HZ3 -0.20 -0.03 -0.25 -0.04 7.13 6.61 3bh3D1 TRP 112 HH2 -0.88 -0.02 -0.08 -0.04 7.19 6.17 3bh3D1 GLY 113 H 0.10 0.25 -0.08 -0.55 8.43 8.16 3bh3D1 GLY 113 HA2 0.02 0.24 0.34 -0.51 4.01 4.10 3bh3D1 GLY 113 HA3 0.01 -0.02 0.57 -0.51 4.01 4.06 3bh3D1 PHE 114 H 0.07 0.33 -0.03 -0.55 8.34 8.17 3bh3D1 PHE 114 HA -0.09 0.10 0.46 -0.75 4.62 4.34 3bh3D1 PHE 114 HB2 -0.14 -0.08 -0.16 -0.04 3.15 2.73 3bh3D1 PHE 114 HB3 -0.19 -0.03 -0.20 -0.04 3.06 2.60 3bh3D1 PHE 114 HD2 -0.21 0.03 -0.01 -0.04 7.28 7.05 3bh3D1 PHE 114 HE2 -1.24 -0.02 -0.12 -0.04 7.38 5.97 3bh3D1 PHE 114 HZ -1.51 -0.01 -0.14 -0.04 7.32 5.62 3bh3D1 PRO 115 HA -0.05 0.17 0.41 -0.51 4.44 4.46 3bh3D1 PRO 115 HB2 -0.12 0.01 0.17 -0.04 2.28 2.29 3bh3D1 PRO 115 HB3 -0.07 0.12 0.06 -0.04 2.02 2.09 3bh3D1 PRO 115 HG2 -0.14 -0.22 -0.24 -0.04 2.03 1.39 3bh3D1 PRO 115 HG3 -0.15 0.30 -0.18 -0.04 2.03 1.96 3bh3D1 PRO 115 HD2 0.05 -0.04 -0.03 -0.04 3.68 3.62 3bh3D1 PRO 115 HD3 -0.02 0.22 0.16 -0.04 3.65 3.97 3bh3D1 LYS 116 H -0.06 0.40 -0.11 -0.55 8.42 8.10 3bh3D1 LYS 116 HA -0.24 0.09 0.31 -0.75 4.32 3.73 3bh3D1 LYS 116 HB2 -0.11 0.08 0.05 -0.04 1.87 1.85 3bh3D1 LYS 116 HB3 -0.15 -0.01 -0.08 -0.04 1.79 1.51 3bh3D1 LYS 116 HG2 -0.22 -0.06 -0.23 -0.04 1.46 0.90 3bh3D1 LYS 116 HG3 -0.15 -0.08 -0.37 -0.04 1.46 0.81 3bh3D1 LYS 116 HD2 -0.16 -0.05 -0.09 -0.04 1.69 1.36 3bh3D1 LYS 116 HD3 -0.26 0.04 -0.05 -0.04 1.68 1.37 3bh3D1 LYS 116 HE2 -0.38 -0.04 -0.19 -0.04 2.99 2.34 3bh3D1 LYS 116 HE3 -0.70 -0.03 -0.16 -0.04 2.99 2.06 3bh3D1 LYS 117 H -0.32 0.59 0.42 -0.55 8.42 8.55 3bh3D1 LYS 117 HA -0.01 0.10 0.62 -0.75 4.32 4.28 3bh3D1 LYS 117 HB2 -0.20 0.06 0.19 -0.04 1.87 1.88 3bh3D1 LYS 117 HB3 0.31 -0.06 0.23 -0.04 1.79 2.23 3bh3D1 LYS 117 HG2 0.05 -0.05 0.14 -0.04 1.46 1.57 3bh3D1 LYS 117 HG3 -0.11 0.09 -0.19 -0.04 1.46 1.21 3bh3D1 LYS 117 HD2 -0.04 -0.03 0.09 -0.04 1.69 1.66 3bh3D1 LYS 117 HD3 0.21 -0.01 0.12 -0.04 1.68 1.96 3bh3D1 LYS 117 HE2 0.06 -0.07 0.09 -0.04 2.99 3.02 3bh3D1 LYS 117 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3bh3D1 ALA 118 H 0.09 0.10 0.21 -0.55 8.40 8.25 3bh3D1 ALA 118 HA 0.02 0.29 0.86 -0.75 4.34 4.76 3bh3D1 ALA 118 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.43 3bh3D1 GLY 119 H 0.02 0.58 0.23 -0.55 8.43 8.71 3bh3D1 GLY 119 HA2 -0.14 0.01 0.53 -0.51 4.01 3.91 3bh3D1 GLY 119 HA3 0.12 0.01 0.23 -0.51 4.01 3.86 3bh3D1 LYS 120 H -0.01 0.80 0.23 -0.55 8.42 8.88 3bh3D1 LYS 120 HA 0.02 0.22 0.91 -0.75 4.32 4.71 3bh3D1 LYS 120 HB2 -0.01 -0.05 0.18 -0.04 1.87 1.95 3bh3D1 LYS 120 HB3 0.00 0.01 0.04 -0.04 1.79 1.81 3bh3D1 LYS 120 HG2 -0.05 -0.07 -0.24 -0.04 1.46 1.07 3bh3D1 LYS 120 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 3bh3D1 LYS 120 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 3bh3D1 LYS 120 HD3 -0.00 0.12 0.16 -0.04 1.68 1.92 3bh3D1 LYS 120 HE2 -0.03 0.05 0.03 -0.04 2.99 3.01 3bh3D1 LYS 120 HE3 -0.04 -0.07 -0.04 -0.04 2.99 2.81 3bh3D1 PRO 121 HA 0.13 0.34 0.96 -0.51 4.44 5.36 3bh3D1 PRO 121 HB2 0.10 -0.03 -0.20 -0.04 2.28 2.11 3bh3D1 PRO 121 HB3 0.16 0.05 -0.16 -0.04 2.02 2.03 3bh3D1 PRO 121 HG2 0.08 0.06 -0.54 -0.04 2.03 1.59 3bh3D1 PRO 121 HG3 0.12 0.11 -0.24 -0.04 2.03 1.98 3bh3D1 PRO 121 HD2 0.06 0.03 0.08 -0.04 3.68 3.81 3bh3D1 PRO 121 HD3 0.06 0.23 -0.62 -0.04 3.65 3.28 3bh3D1 ARG 122 H 0.07 0.72 0.40 -0.55 8.46 9.10 3bh3D1 ARG 122 HA 0.02 0.14 0.62 -0.75 4.34 4.36 3bh3D1 ARG 122 HB2 -0.01 -0.06 0.03 -0.04 1.90 1.82 3bh3D1 ARG 122 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 3bh3D1 ARG 122 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 3bh3D1 ARG 122 HG3 0.02 0.03 -0.66 -0.04 1.67 1.02 3bh3D1 ARG 122 HD2 0.00 -0.03 -0.12 -0.04 3.22 3.03 3bh3D1 ARG 122 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.08 3bh3D1 LEU 123 H -0.02 0.25 0.05 -0.55 8.37 8.11 3bh3D1 LEU 123 HA -0.11 0.35 0.87 -0.75 4.35 4.70 3bh3D1 LEU 123 HB2 -0.00 0.03 -0.22 -0.04 1.64 1.40 3bh3D1 LEU 123 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 3bh3D1 LEU 123 HG -0.06 -0.04 -0.29 -0.04 1.64 1.21 3bh3D1 LEU 123 HD13 -0.10 0.03 -0.19 -0.04 0.93 0.63 3bh3D1 LEU 123 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.59 3bh3D1 GLU 124 H -0.04 0.66 0.25 -0.55 8.60 8.92 3bh3D1 GLU 124 HA -0.07 0.13 0.87 -0.75 4.29 4.45 3bh3D1 GLU 124 HB2 -0.10 -0.00 -0.13 -0.04 2.09 1.82 3bh3D1 GLU 124 HB3 -0.18 0.03 0.04 -0.04 1.99 1.84 3bh3D1 GLU 124 HG2 -0.03 0.06 -0.17 -0.04 2.34 2.16 3bh3D1 GLU 124 HG3 -0.01 -0.25 -0.74 -0.04 2.34 1.31 3bh3D1 VAL 125 H -0.13 0.16 0.15 -0.55 8.24 7.87 3bh3D1 VAL 125 HA -0.06 0.19 0.77 -0.75 4.13 4.28 3bh3D1 VAL 125 HB -0.17 -0.03 0.10 -0.04 2.12 1.98 3bh3D1 VAL 125 HG13 -0.32 -0.03 -0.27 -0.04 0.97 0.31 3bh3D1 VAL 125 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 3bh3D1 HIS 126 H 0.03 0.93 0.17 -0.55 8.41 9.00 3bh3D1 HIS 126 HA -0.07 0.16 0.89 -0.75 4.63 4.86 3bh3D1 HIS 126 HB2 -0.05 0.01 0.15 -0.04 3.26 3.33 3bh3D1 HIS 126 HB3 -0.05 -0.03 0.06 -0.04 3.20 3.14 3bh3D1 HIS 126 HD2 -0.07 0.16 -0.19 -0.04 6.97 6.83 3bh3D1 HIS 126 HE1 -0.04 -0.01 -0.08 -0.04 7.75 7.58 3bh3D1 GLN 127 H -0.10 0.22 -0.09 -0.55 8.47 7.95 3bh3D1 GLN 127 HA -0.09 0.05 0.32 -0.75 4.36 3.89 3bh3D1 GLN 127 HB2 -0.01 0.13 0.19 -0.04 2.15 2.42 3bh3D1 GLN 127 HB3 -0.03 0.02 0.15 -0.04 2.02 2.12 3bh3D1 GLN 127 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.34 3bh3D1 GLN 127 HG3 -0.03 0.02 0.02 -0.04 2.39 2.35 3bh3D1 GLN 127 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 3bh3D1 GLN 127 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 3bh3D1 ASP 128 H -0.02 0.21 0.28 -0.55 8.40 8.32 3bh3D1 ASP 128 HA -0.05 0.16 0.51 -0.75 4.63 4.50 3bh3D1 ASP 128 HB2 0.06 -0.02 0.14 -0.04 2.71 2.84 3bh3D1 ASP 128 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 3bh3D1 THR 129 H -0.00 0.35 -0.30 -0.55 8.28 7.77 3bh3D1 THR 129 HA 0.04 0.30 0.97 -0.75 4.39 4.94 3bh3D1 THR 129 HB 0.02 -0.00 0.04 -0.04 4.32 4.33 3bh3D1 THR 129 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.02 3bh3D1 LEU 130 H 0.03 0.61 0.17 -0.55 8.37 8.63 3bh3D1 LEU 130 HA -0.00 0.09 0.78 -0.75 4.35 4.47 3bh3D1 LEU 130 HB2 0.02 -0.02 -0.06 -0.04 1.64 1.54 3bh3D1 LEU 130 HB3 -0.07 -0.01 0.07 -0.04 1.64 1.59 3bh3D1 LEU 130 HG -0.15 0.02 -0.35 -0.04 1.64 1.13 3bh3D1 LEU 130 HD13 -0.10 0.00 -0.28 -0.04 0.93 0.52 3bh3D1 LEU 130 HD23 -0.65 -0.00 -0.12 -0.04 0.89 0.08 3bh3D1 VAL 131 H 0.00 0.78 0.27 -0.55 8.24 8.74 3bh3D1 VAL 131 HA -0.11 0.27 0.99 -0.75 4.13 4.52 3bh3D1 VAL 131 HB 0.07 0.01 0.08 -0.04 2.12 2.23 3bh3D1 VAL 131 HG13 -0.15 -0.00 -0.18 -0.04 0.97 0.60 3bh3D1 VAL 131 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 3bh3D1 GLY 132 H -0.35 0.74 0.37 -0.55 8.43 8.64 3bh3D1 GLY 132 HA2 -0.53 0.34 1.15 -0.51 4.01 4.46 3bh3D1 GLY 132 HA3 -1.58 -0.03 0.39 -0.51 4.01 2.28 3bh3D1 SER 133 H -0.24 0.62 0.37 -0.55 8.46 8.66 3bh3D1 SER 133 HA -0.05 0.31 0.96 -0.75 4.49 4.95 3bh3D1 SER 133 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 3bh3D1 SER 133 HB3 -0.08 -0.00 -0.01 -0.04 3.93 3.80 3bh3D1 LEU 134 H 0.15 0.71 0.35 -0.55 8.37 9.03 3bh3D1 LEU 134 HA 0.11 0.27 0.65 -0.75 4.35 4.63 3bh3D1 LEU 134 HB2 0.26 0.04 -0.02 -0.04 1.64 1.88 3bh3D1 LEU 134 HB3 0.15 -0.07 0.08 -0.04 1.64 1.76 3bh3D1 LEU 134 HG -0.09 -0.05 -0.42 -0.04 1.64 1.04 3bh3D1 LEU 134 HD13 0.04 0.01 -0.24 -0.04 0.93 0.70 3bh3D1 LEU 134 HD23 -0.38 0.00 -0.18 -0.04 0.89 0.29 3bh3D1 ASP 135 H 0.03 0.58 0.17 -0.55 8.40 8.63 3bh3D1 ASP 135 HA 0.02 0.19 0.99 -0.75 4.63 5.07 3bh3D1 ASP 135 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.74 3bh3D1 ASP 135 HB3 -0.00 0.21 -0.15 -0.04 2.70 2.72 3bh3D1 PHE 136 H 0.08 0.78 0.19 -0.55 8.34 8.84 3bh3D1 PHE 136 HA -0.11 0.09 0.85 -0.75 4.62 4.70 3bh3D1 PHE 136 HB2 -0.35 0.00 -0.03 -0.04 3.15 2.73 3bh3D1 PHE 136 HB3 -0.42 -0.04 0.15 -0.04 3.06 2.71 3bh3D1 PHE 136 HD2 -0.28 -0.04 -0.06 -0.04 7.28 6.86 3bh3D1 PHE 136 HE2 0.15 0.00 -0.00 -0.04 7.38 7.49 3bh3D1 PHE 136 HZ 0.05 0.00 0.01 -0.04 7.32 7.35 3bh3D1 GLY 137 H -0.26 0.14 -0.01 -0.55 8.43 7.76 3bh3D1 GLY 137 HA2 -0.08 0.04 0.28 -0.51 4.01 3.73 3bh3D1 GLY 137 HA3 -0.00 0.10 0.59 -0.51 4.01 4.18 3bh3D1 PRO 138 HA 0.00 0.14 0.51 -0.51 4.44 4.59 3bh3D1 PRO 138 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 3bh3D1 PRO 138 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 3bh3D1 PRO 138 HG2 0.05 0.05 0.00 -0.04 2.03 2.08 3bh3D1 PRO 138 HG3 0.02 0.01 0.06 -0.04 2.03 2.09 3bh3D1 PRO 138 HD2 0.08 0.14 0.24 -0.04 3.68 4.10 3bh3D1 PRO 138 HD3 0.02 0.07 0.16 -0.04 3.65 3.86 3bh3D1 VAL 139 H 0.09 0.40 -0.60 -0.55 8.24 7.59 3bh3D1 VAL 139 HA 0.02 0.13 0.70 -0.75 4.13 4.23 3bh3D1 VAL 139 HB 0.28 0.06 0.08 -0.04 2.12 2.50 3bh3D1 VAL 139 HG13 0.09 0.02 -0.17 -0.04 0.97 0.86 3bh3D1 VAL 139 HG23 0.09 -0.02 -0.07 -0.04 0.95 0.91 3bh3D1 ARG 140 H -0.05 0.17 0.14 -0.55 8.46 8.16 3bh3D1 ARG 140 HA 0.01 0.12 0.85 -0.75 4.34 4.56 3bh3D1 ARG 140 HB2 -0.05 0.01 0.06 -0.04 1.90 1.87 3bh3D1 ARG 140 HB3 -0.16 -0.02 0.15 -0.04 1.80 1.73 3bh3D1 ARG 140 HG2 -0.04 -0.02 -0.10 -0.04 1.67 1.46 3bh3D1 ARG 140 HG3 0.05 -0.04 -0.36 -0.04 1.67 1.29 3bh3D1 ARG 140 HD2 0.03 0.11 -0.09 -0.04 3.22 3.23 3bh3D1 ARG 140 HD3 0.03 0.19 -0.00 -0.04 3.22 3.39 3bh3D1 ILE 141 H 0.03 0.57 0.39 -0.55 8.25 8.69 3bh3D1 ILE 141 HA 0.14 0.19 0.99 -0.75 4.18 4.74 3bh3D1 ILE 141 HB -0.04 0.05 0.14 -0.04 1.89 2.00 3bh3D1 ILE 141 HG12 -0.08 -0.05 -0.13 -0.04 1.49 1.19 3bh3D1 ILE 141 HG13 -0.07 0.04 -0.12 -0.04 1.21 1.02 3bh3D1 ILE 141 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 3bh3D1 ILE 141 HD13 -0.45 -0.02 -0.08 -0.04 0.88 0.29 3bh3D1 ALA 142 H 0.08 0.30 0.19 -0.55 8.40 8.43 3bh3D1 ALA 142 HA -0.05 0.28 0.77 -0.75 4.34 4.58 3bh3D1 ALA 142 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.29 3bh3D1 THR 143 H -0.01 0.72 0.31 -0.55 8.28 8.75 3bh3D1 THR 143 HA -0.02 0.29 0.96 -0.75 4.39 4.87 3bh3D1 THR 143 HB 0.01 -0.06 0.09 -0.04 4.32 4.32 3bh3D1 THR 143 HG23 -0.06 0.00 -0.09 -0.04 1.22 1.03 3bh3D1 GLY 144 H -0.22 0.82 0.39 -0.55 8.43 8.87 3bh3D1 GLY 144 HA2 0.04 0.26 1.08 -0.51 4.01 4.87 3bh3D1 GLY 144 HA3 0.15 0.00 0.35 -0.51 4.01 4.00 3bh3D1 THR 145 H 0.00 0.44 0.32 -0.55 8.28 8.49 3bh3D1 THR 145 HA -0.06 0.38 1.03 -0.75 4.39 4.98 3bh3D1 THR 145 HB -0.03 0.03 0.05 -0.04 4.32 4.32 3bh3D1 THR 145 HG23 -0.06 -0.00 -0.24 -0.04 1.22 0.88 3bh3D1 MET 146 H -0.03 0.53 0.33 -0.55 8.47 8.75 3bh3D1 MET 146 HA -0.04 0.28 0.75 -0.75 4.52 4.76 3bh3D1 MET 146 HB2 -0.03 -0.07 0.04 -0.04 2.15 2.06 3bh3D1 MET 146 HB3 -0.02 0.21 -0.04 -0.04 2.03 2.14 3bh3D1 MET 146 HG2 0.03 0.08 -0.00 -0.04 2.63 2.69 3bh3D1 MET 146 HG3 0.04 -0.01 -0.19 -0.04 2.56 2.36 3bh3D1 MET 146 HE3 0.12 0.02 -0.26 -0.04 2.10 1.94 3bh3D1 GLY 147 H -0.18 0.43 0.14 -0.55 8.43 8.29 3bh3D1 GLY 147 HA2 -0.04 0.16 0.69 -0.51 4.01 4.31 3bh3D1 GLY 147 HA3 -0.51 -0.02 0.36 -0.51 4.01 3.33 3bh3D1 TYR 148 H 0.28 0.23 0.14 -0.55 8.29 8.39 3bh3D1 TYR 148 HA 0.01 0.14 0.85 -0.75 4.56 4.81 3bh3D1 TYR 148 HB2 -0.00 0.07 -0.17 -0.04 3.06 2.92 3bh3D1 TYR 148 HB3 0.03 0.00 0.12 -0.04 2.98 3.10 3bh3D1 TYR 148 HD2 -0.06 -0.01 -0.17 -0.04 7.15 6.86 3bh3D1 TYR 148 HE2 -0.08 -0.01 -0.10 -0.04 6.85 6.61 3bh3D1 LYS 149 H -0.20 0.21 0.01 -0.55 8.42 7.88 3bh3D1 LYS 149 HA -0.17 0.00 0.21 -0.75 4.32 3.61 3bh3D1 LYS 149 HB2 -0.61 0.11 -0.15 -0.04 1.87 1.18 3bh3D1 LYS 149 HB3 -1.13 -0.00 0.04 -0.04 1.79 0.65 3bh3D1 LYS 149 HG2 -1.88 0.01 -0.07 -0.04 1.46 -0.52 3bh3D1 LYS 149 HG3 -1.69 -0.06 -0.17 -0.04 1.46 -0.50 3bh3D1 LYS 149 HD2 -1.02 0.02 -0.11 -0.04 1.69 0.54 3bh3D1 LYS 149 HD3 -2.12 -0.00 -0.08 -0.04 1.68 -0.57 3bh3D1 LYS 149 HE2 -2.23 -0.01 -0.13 -0.04 2.99 0.57 3bh3D1 LYS 149 HE3 -1.02 0.00 -0.11 -0.04 2.99 1.82 3bh3D1 TYR 150 H 0.30 0.09 -0.18 -0.55 8.29 7.96 3bh3D1 TYR 150 HA 0.04 0.09 0.47 -0.75 4.56 4.40 3bh3D1 TYR 150 HB2 0.07 0.13 0.31 -0.04 3.06 3.54 3bh3D1 TYR 150 HB3 0.06 -0.02 -0.03 -0.04 2.98 2.95 3bh3D1 TYR 150 HD2 0.04 0.05 -0.16 -0.04 7.15 7.04 3bh3D1 TYR 150 HE2 0.05 -0.01 0.05 -0.04 6.85 6.89 3bh3D1 GLU 151 H 0.28 0.44 0.10 -0.55 8.60 8.87 3bh3D1 GLU 151 HA 0.15 0.14 0.89 -0.75 4.29 4.72 3bh3D1 GLU 151 HB2 0.16 -0.04 0.02 -0.04 2.09 2.19 3bh3D1 GLU 151 HB3 0.11 0.08 -0.05 -0.04 1.99 2.08 3bh3D1 GLU 151 HG2 0.08 0.00 0.01 -0.04 2.34 2.39 3bh3D1 GLU 151 HG3 0.11 0.13 -0.08 -0.04 2.34 2.46 3bh3D1 ALA 152 H 0.15 0.14 0.14 -0.55 8.40 8.29 3bh3D1 ALA 152 HA -0.07 0.21 0.80 -0.75 4.34 4.53 3bh3D1 ALA 152 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 3bh3D1 LEU 153 H -0.28 0.49 0.15 -0.55 8.37 8.18 3bh3D1 LEU 153 HA -0.05 0.11 0.52 -0.75 4.35 4.17 3bh3D1 LEU 153 HB2 -0.13 -0.01 -0.40 -0.04 1.64 1.05 3bh3D1 LEU 153 HB3 -0.19 -0.04 -0.26 -0.04 1.64 1.11 3bh3D1 LEU 153 HG -0.07 -0.01 -0.08 -0.04 1.64 1.43 3bh3D1 LEU 153 HD13 0.03 0.02 -0.24 -0.04 0.93 0.69 3bh3D1 LEU 153 HD23 -0.12 0.01 -0.11 -0.04 0.89 0.63 3bh3D1 ASP 154 H -0.06 0.18 0.07 -0.55 8.40 8.05 3bh3D1 ASP 154 HA -0.08 0.06 0.58 -0.75 4.63 4.44 3bh3D1 ASP 154 HB2 -0.04 0.10 0.14 -0.04 2.71 2.86 3bh3D1 ASP 154 HB3 -0.06 0.01 0.16 -0.04 2.70 2.76 3bh3D1 ARG 155 H -0.11 0.25 0.24 -0.55 8.46 8.28 3bh3D1 ARG 155 HA -0.18 0.08 0.31 -0.75 4.34 3.80 3bh3D1 ARG 155 HB2 -0.11 -0.03 0.15 -0.04 1.90 1.87 3bh3D1 ARG 155 HB3 -0.13 0.04 -0.02 -0.04 1.80 1.65 3bh3D1 ARG 155 HG2 -0.23 -0.01 -0.01 -0.04 1.67 1.38 3bh3D1 ARG 155 HG3 -0.17 0.07 0.10 -0.04 1.67 1.63 3bh3D1 ARG 155 HD2 -0.12 0.03 -0.04 -0.04 3.22 3.04 3bh3D1 ARG 155 HD3 -0.20 -0.05 -0.15 -0.04 3.22 2.79 3bh3D1 SER 156 H -0.08 0.10 -0.02 -0.55 8.46 7.91 3bh3D1 SER 156 HA -0.07 0.11 0.44 -0.75 4.49 4.22 3bh3D1 SER 156 HB2 -0.05 0.03 0.09 -0.04 3.95 3.97 3bh3D1 SER 156 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.82 3bh3D1 ALA 157 H -0.08 0.01 -0.38 -0.55 8.40 7.40 3bh3D1 ALA 157 HA -0.06 0.10 0.49 -0.75 4.34 4.12 3bh3D1 ALA 157 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 3bh3D1 LEU 158 H -0.14 0.31 -0.26 -0.55 8.37 7.73 3bh3D1 LEU 158 HA -0.20 0.06 0.49 -0.75 4.35 3.96 3bh3D1 LEU 158 HB2 -0.28 -0.01 0.02 -0.04 1.64 1.32 3bh3D1 LEU 158 HB3 -0.26 0.11 0.15 -0.04 1.64 1.60 3bh3D1 LEU 158 HG -0.48 -0.00 -0.32 -0.04 1.64 0.80 3bh3D1 LEU 158 HD13 -0.67 -0.01 -0.07 -0.04 0.93 0.14 3bh3D1 LEU 158 HD23 -0.88 -0.01 -0.08 -0.04 0.89 -0.12 3bh3D1 LEU 159 H -0.15 0.45 0.03 -0.55 8.37 8.16 3bh3D1 LEU 159 HA -0.12 -0.02 0.39 -0.75 4.35 3.85 3bh3D1 LEU 159 HB2 -0.07 0.09 0.02 -0.04 1.64 1.64 3bh3D1 LEU 159 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 3bh3D1 LEU 159 HG -0.11 -0.06 0.04 -0.04 1.64 1.47 3bh3D1 LEU 159 HD13 -0.08 0.04 -0.03 -0.04 0.93 0.82 3bh3D1 LEU 159 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.82 3bh3D1 ALA 160 H -0.09 0.15 -1.04 -0.55 8.40 6.87 3bh3D1 ALA 160 HA -0.05 0.02 0.47 -0.75 4.34 4.03 3bh3D1 ALA 160 HB3 -0.05 0.09 0.11 -0.04 1.41 1.51 3bh3D1 SER 161 H -0.10 0.62 -0.02 -0.55 8.46 8.41 3bh3D1 SER 161 HA -0.05 0.14 0.79 -0.75 4.49 4.61 3bh3D1 SER 161 HB2 -0.06 -0.01 0.02 -0.04 3.95 3.86 3bh3D1 SER 161 HB3 -0.08 -0.02 0.05 -0.04 3.93 3.83 3bh3D1 LEU 162 H -0.11 0.20 -0.07 -0.55 8.37 7.84 3bh3D1 LEU 162 HA -0.06 0.11 0.36 -0.75 4.35 4.00 3bh3D1 LEU 162 HB2 -0.12 -0.08 0.05 -0.04 1.64 1.45 3bh3D1 LEU 162 HB3 -0.04 0.02 0.05 -0.04 1.64 1.62 3bh3D1 LEU 162 HG -0.05 0.02 -0.05 -0.04 1.64 1.52 3bh3D1 LEU 162 HD13 -0.17 0.02 -0.20 -0.04 0.93 0.54 3bh3D1 LEU 162 HD23 -0.16 -0.02 -0.17 -0.04 0.89 0.50 3bh3D1 ALA 163 H -0.03 0.11 -0.66 -0.55 8.40 7.28 3bh3D1 ALA 163 HA 0.05 0.18 0.91 -0.75 4.34 4.72 3bh3D1 ALA 163 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 3bh3D1 GLU 164 H -0.02 0.13 -0.17 -0.55 8.60 7.99 3bh3D1 GLU 164 HA 0.05 0.07 0.54 -0.75 4.29 4.20 3bh3D1 GLU 164 HB2 -0.01 0.15 0.19 -0.04 2.09 2.38 3bh3D1 GLU 164 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 3bh3D1 GLU 164 HG2 -0.05 0.15 0.21 -0.04 2.34 2.62 3bh3D1 GLU 164 HG3 -0.08 0.00 -0.11 -0.04 2.34 2.12 3bh3D1 PRO 165 HA -0.95 0.16 0.47 -0.51 4.44 3.61 3bh3D1 PRO 165 HB2 -0.98 -0.00 -0.10 -0.04 2.28 1.16 3bh3D1 PRO 165 HB3 -0.24 -0.01 0.05 -0.04 2.02 1.78 3bh3D1 PRO 165 HG2 -0.11 -0.01 0.09 -0.04 2.03 1.95 3bh3D1 PRO 165 HG3 0.09 -0.02 0.03 -0.04 2.03 2.09 3bh3D1 PRO 165 HD2 -0.01 0.22 0.35 -0.04 3.68 4.20 3bh3D1 PRO 165 HD3 0.07 0.07 0.24 -0.04 3.65 3.99 3bh3D1 ASN 166 H -0.92 0.58 0.35 -0.55 8.53 7.99 3bh3D1 ASN 166 HA -0.42 0.03 1.04 -0.75 4.76 4.65 3bh3D1 ASN 166 HB2 -1.92 -0.03 0.09 -0.04 2.88 0.98 3bh3D1 ASN 166 HB3 -0.43 -0.02 -0.04 -0.04 2.79 2.26 3bh3D1 ASN 166 HD21 -0.18 0.03 -0.16 -0.04 7.03 6.68 3bh3D1 ASN 166 HD22 -0.20 -0.07 -0.07 -0.04 7.74 7.35 3bh3D1 PHE 167 H -0.01 0.84 0.37 -0.55 8.34 8.99 3bh3D1 PHE 167 HA -0.01 0.44 1.17 -0.75 4.62 5.46 3bh3D1 PHE 167 HB2 0.07 0.02 0.08 -0.04 3.15 3.28 3bh3D1 PHE 167 HB3 -0.03 -0.05 0.02 -0.04 3.06 2.96 3bh3D1 PHE 167 HD2 -0.06 0.07 -0.20 -0.04 7.28 7.05 3bh3D1 PHE 167 HE2 0.07 0.00 -0.23 -0.04 7.38 7.18 3bh3D1 PHE 167 HZ 0.16 0.02 -0.14 -0.04 7.32 7.31 3bh3D1 LEU 168 H 0.21 0.44 0.41 -0.55 8.37 8.88 3bh3D1 LEU 168 HA 0.14 0.12 0.84 -0.75 4.35 4.70 3bh3D1 LEU 168 HB2 0.03 0.01 -0.02 -0.04 1.64 1.61 3bh3D1 LEU 168 HB3 -0.04 0.26 -0.13 -0.04 1.64 1.69 3bh3D1 LEU 168 HG 0.11 -0.04 -0.48 -0.04 1.64 1.19 3bh3D1 LEU 168 HD13 -0.65 0.01 -0.40 -0.04 0.93 -0.16 3bh3D1 LEU 168 HD23 0.00 0.02 -0.11 -0.04 0.89 0.75 3bh3D1 LEU 169 H 0.25 0.22 0.14 -0.55 8.37 8.44 3bh3D1 LEU 169 HA 0.13 0.15 0.99 -0.75 4.35 4.87 3bh3D1 LEU 169 HB2 0.16 -0.04 0.09 -0.04 1.64 1.81 3bh3D1 LEU 169 HB3 0.17 0.05 0.22 -0.04 1.64 2.03 3bh3D1 LEU 169 HG -0.01 0.00 -0.21 -0.04 1.64 1.38 3bh3D1 LEU 169 HD13 -0.13 0.03 -0.18 -0.04 0.93 0.61 3bh3D1 LEU 169 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 3bh3D1 LYS 170 H 0.07 0.42 0.24 -0.55 8.42 8.60 3bh3D1 LYS 170 HA 0.02 0.15 0.76 -0.75 4.32 4.50 3bh3D1 LYS 170 HB2 0.03 0.18 0.01 -0.04 1.87 2.06 3bh3D1 LYS 170 HB3 0.04 -0.14 0.09 -0.04 1.79 1.73 3bh3D1 LYS 170 HG2 0.01 -0.15 -0.36 -0.04 1.46 0.92 3bh3D1 LYS 170 HG3 0.01 0.08 -0.12 -0.04 1.46 1.39 3bh3D1 LYS 170 HD2 0.01 0.06 -0.57 -0.04 1.69 1.14 3bh3D1 LYS 170 HD3 0.01 -0.14 -0.17 -0.04 1.68 1.34 3bh3D1 LYS 170 HE2 -0.00 -0.19 -0.12 -0.04 2.99 2.63 3bh3D1 LYS 170 HE3 -0.00 0.12 -0.22 -0.04 2.99 2.84 3bh3D1 ILE 171 H 0.01 0.32 0.17 -0.55 8.25 8.19 3bh3D1 ILE 171 HA -0.00 0.29 0.86 -0.75 4.18 4.58 3bh3D1 ILE 171 HB -0.01 0.00 0.10 -0.04 1.89 1.95 3bh3D1 ILE 171 HG12 -0.06 -0.04 -0.17 -0.04 1.49 1.19 3bh3D1 ILE 171 HG13 -0.02 0.09 -0.43 -0.04 1.21 0.81 3bh3D1 ILE 171 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3bh3D1 ILE 171 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 3bh3D1 ILE 172 H 0.01 0.45 0.26 -0.55 8.25 8.42 3bh3D1 ILE 172 HA 0.01 0.24 0.83 -0.75 4.18 4.50 3bh3D1 ILE 172 HB 0.02 -0.15 0.10 -0.04 1.89 1.82 3bh3D1 ILE 172 HG12 0.01 -0.06 -0.43 -0.04 1.49 0.96 3bh3D1 ILE 172 HG13 0.01 0.03 -0.05 -0.04 1.21 1.15 3bh3D1 ILE 172 HG23 0.02 0.05 -0.09 -0.04 0.93 0.87 3bh3D1 ILE 172 HD13 0.01 0.04 0.01 -0.04 0.88 0.90 3bh3D1 PRO 173 HA 0.04 0.04 0.43 -0.51 4.44 4.44 3bh3D1 PRO 173 HB2 0.02 0.18 -0.03 -0.04 2.28 2.40 3bh3D1 PRO 173 HB3 0.02 0.08 0.05 -0.04 2.02 2.12 3bh3D1 PRO 173 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 3bh3D1 PRO 173 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 3bh3D1 PRO 173 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 3bh3D1 PRO 173 HD3 0.01 0.18 0.08 -0.04 3.65 3.88 3bh3D1 HIS 174 H 0.12 0.79 0.21 -0.55 8.41 8.98 3bh3D1 HIS 174 HA -0.00 0.14 0.70 -0.75 4.63 4.71 3bh3D1 HIS 174 HB2 -0.00 0.12 -0.01 -0.04 3.26 3.33 3bh3D1 HIS 174 HB3 -0.00 -0.07 0.01 -0.04 3.20 3.10 3bh3D1 HIS 174 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.91 3bh3D1 HIS 174 HE1 -0.00 0.04 0.04 -0.04 7.75 7.78 3bh3D1 VAL 175 H -0.82 0.16 0.11 -0.55 8.24 7.13 3bh3D1 VAL 175 HA -0.13 0.13 0.33 -0.75 4.13 3.71 3bh3D1 VAL 175 HB -0.16 0.03 0.07 -0.04 2.12 2.01 3bh3D1 VAL 175 HG13 -0.17 0.01 0.06 -0.04 0.97 0.83 3bh3D1 VAL 175 HG23 -0.58 -0.00 0.01 -0.04 0.95 0.35 3bh3D1 ASP 176 H -0.18 0.02 -0.38 -0.55 8.40 7.31 3bh3D1 ASP 176 HA -0.03 0.18 0.62 -0.75 4.63 4.64 3bh3D1 ASP 176 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 3bh3D1 ASP 176 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67 3bh3D1 GLY 177 H -0.00 0.57 -0.37 -0.55 8.43 8.09 3bh3D1 GLY 177 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 3bh3D1 GLY 177 HA3 0.01 0.12 0.54 -0.51 4.01 4.18 3bh3D1 SER 178 H 0.05 0.03 -0.44 -0.55 8.46 7.56 3bh3D1 SER 178 HA 0.02 0.17 0.60 -0.75 4.49 4.53 3bh3D1 SER 178 HB2 0.02 0.09 0.06 -0.04 3.95 4.09 3bh3D1 SER 178 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96 3bh3D1 PRO 179 HA 0.03 0.04 0.44 -0.51 4.44 4.44 3bh3D1 PRO 179 HB2 -0.00 0.03 -0.17 -0.04 2.28 2.10 3bh3D1 PRO 179 HB3 -0.01 0.07 0.03 -0.04 2.02 2.07 3bh3D1 PRO 179 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 3bh3D1 PRO 179 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 3bh3D1 PRO 179 HD2 0.01 0.04 0.18 -0.04 3.68 3.88 3bh3D1 PRO 179 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 3bh3D1 ARG 180 H 0.03 0.58 0.33 -0.55 8.46 8.85 3bh3D1 ARG 180 HA -0.04 0.10 0.76 -0.75 4.34 4.41 3bh3D1 ARG 180 HB2 0.10 -0.15 -0.02 -0.04 1.90 1.79 3bh3D1 ARG 180 HB3 0.06 0.18 -0.16 -0.04 1.80 1.84 3bh3D1 ARG 180 HG2 0.07 0.01 -0.06 -0.04 1.67 1.64 3bh3D1 ARG 180 HG3 -0.01 0.02 -0.16 -0.04 1.67 1.49 3bh3D1 ARG 180 HD2 -0.19 0.03 0.07 -0.04 3.22 3.09 3bh3D1 ARG 180 HD3 -0.24 -0.10 0.03 -0.04 3.22 2.87 3bh3D1 ILE 181 H 0.01 0.44 0.27 -0.55 8.25 8.42 3bh3D1 ILE 181 HA 0.00 0.15 0.80 -0.75 4.18 4.38 3bh3D1 ILE 181 HB 0.01 -0.09 0.08 -0.04 1.89 1.85 3bh3D1 ILE 181 HG12 0.00 0.04 -0.05 -0.04 1.49 1.44 3bh3D1 ILE 181 HG13 0.01 -0.09 -0.27 -0.04 1.21 0.81 3bh3D1 ILE 181 HG23 0.01 0.05 -0.14 -0.04 0.93 0.81 3bh3D1 ILE 181 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 3bh3D1 CYS 182 H 0.02 0.12 -0.10 -0.55 8.50 8.00 3bh3D1 CYS 182 HA 0.00 0.40 0.57 -0.75 4.58 4.80 3bh3D1 CYS 182 HB2 -0.02 0.05 -0.12 -0.04 2.97 2.85 3bh3D1 CYS 182 HB3 0.03 -0.10 0.04 -0.04 2.97 2.90 3bh3D1 GLU 183 H 0.07 0.79 0.29 -0.55 8.60 9.20 3bh3D1 GLU 183 HA 0.28 -0.05 1.05 -0.75 4.29 4.81 3bh3D1 GLU 183 HB2 0.06 0.12 0.17 -0.04 2.09 2.40 3bh3D1 GLU 183 HB3 0.04 -0.13 -0.03 -0.04 1.99 1.83 3bh3D1 GLU 183 HG2 0.05 0.07 0.06 -0.04 2.34 2.47 3bh3D1 GLU 183 HG3 0.06 0.06 -0.16 -0.04 2.34 2.25 3bh3D1 LEU 184 H 0.22 0.50 0.43 -0.55 8.37 8.97 3bh3D1 LEU 184 HA 0.15 0.33 1.08 -0.75 4.35 5.16 3bh3D1 LEU 184 HB2 -0.00 -0.14 0.17 -0.04 1.64 1.64 3bh3D1 LEU 184 HB3 -0.09 0.03 -0.05 -0.04 1.64 1.49 3bh3D1 LEU 184 HG 0.38 -0.02 -0.03 -0.04 1.64 1.93 3bh3D1 LEU 184 HD13 -0.43 -0.01 -0.09 -0.04 0.93 0.36 3bh3D1 LEU 184 HD23 0.05 0.04 -0.11 -0.04 0.89 0.83 3bh3D1 VAL 185 H 0.14 0.61 0.46 -0.55 8.24 8.90 3bh3D1 VAL 185 HA 0.11 0.21 0.91 -0.75 4.13 4.60 3bh3D1 VAL 185 HB 0.10 0.06 0.15 -0.04 2.12 2.38 3bh3D1 VAL 185 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.87 3bh3D1 VAL 185 HG23 0.07 0.02 -0.19 -0.04 0.95 0.80 3bh3D1 ARG 186 H 0.12 0.75 0.39 -0.55 8.46 9.17 3bh3D1 ARG 186 HA -0.17 0.39 1.01 -0.75 4.34 4.82 3bh3D1 ARG 186 HB2 0.07 0.00 -0.03 -0.04 1.90 1.90 3bh3D1 ARG 186 HB3 0.14 -0.01 0.08 -0.04 1.80 1.98 3bh3D1 ARG 186 HG2 -0.01 -0.04 -0.30 -0.04 1.67 1.28 3bh3D1 ARG 186 HG3 -0.38 0.00 -0.09 -0.04 1.67 1.17 3bh3D1 ARG 186 HD2 0.25 -0.00 -0.06 -0.04 3.22 3.36 3bh3D1 ARG 186 HD3 0.17 -0.03 -0.06 -0.04 3.22 3.27 3bh3D1 TYR 187 H -0.32 0.63 0.30 -0.55 8.29 8.35 3bh3D1 TYR 187 HA 0.09 0.17 0.82 -0.75 4.56 4.90 3bh3D1 TYR 187 HB2 0.28 0.18 -0.01 -0.04 3.06 3.47 3bh3D1 TYR 187 HB3 0.22 -0.06 -0.12 -0.04 2.98 2.98 3bh3D1 TYR 187 HD2 -0.06 0.09 -0.27 -0.04 7.15 6.86 3bh3D1 TYR 187 HE2 -0.10 -0.02 -0.24 -0.04 6.85 6.45 3bh3D1 HIS 188 H 0.35 0.27 0.10 -0.55 8.41 8.58 3bh3D1 HIS 188 HA -0.13 0.23 0.81 -0.75 4.63 4.79 3bh3D1 HIS 188 HB2 0.08 -0.07 -0.03 -0.04 3.26 3.19 3bh3D1 HIS 188 HB3 0.03 0.09 -0.12 -0.04 3.20 3.16 3bh3D1 HIS 188 HD2 0.02 -0.02 -0.24 -0.04 6.97 6.68 3bh3D1 HIS 188 HE1 -0.07 0.01 -0.10 -0.04 7.75 7.55 3bh3D1 THR 189 H 0.10 0.35 0.13 -0.55 8.28 8.31 3bh3D1 THR 189 HA 0.20 0.20 1.03 -0.75 4.39 5.07 3bh3D1 THR 189 HB 0.11 -0.05 -0.00 -0.04 4.32 4.33 3bh3D1 THR 189 HG23 0.15 -0.02 -0.11 -0.04 1.22 1.21 3bh3D1 THR 190 H 0.16 0.55 0.30 -0.55 8.28 8.75 3bh3D1 THR 190 HA 0.07 0.24 0.99 -0.75 4.39 4.95 3bh3D1 THR 190 HB 0.06 -0.07 0.10 -0.04 4.32 4.36 3bh3D1 THR 190 HG23 0.08 0.02 -0.19 -0.04 1.22 1.09 3bh3D1 ASP 191 H 0.05 0.18 0.16 -0.55 8.40 8.24 3bh3D1 ASP 191 HA 0.04 0.03 0.28 -0.75 4.63 4.23 3bh3D1 ASP 191 HB2 0.09 0.13 -0.49 -0.04 2.71 2.39 3bh3D1 ASP 191 HB3 0.08 -0.03 0.17 -0.04 2.70 2.87 3bh3D1 VAL 192 H 0.04 0.05 -0.22 -0.55 8.24 7.56 3bh3D1 VAL 192 HA 0.07 0.31 0.34 -0.75 4.13 4.08 3bh3D1 VAL 192 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 3bh3D1 VAL 192 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 3bh3D1 VAL 192 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 3bh3D1 ALA 193 H 0.06 0.41 0.26 -0.55 8.40 8.57 3bh3D1 ALA 193 HA 0.01 0.13 0.93 -0.75 4.34 4.66 3bh3D1 ALA 193 HB3 0.03 -0.01 0.09 -0.04 1.41 1.49 3bh3D1 ILE 194 H -0.02 0.16 0.08 -0.55 8.25 7.92 3bh3D1 ILE 194 HA 0.03 0.16 0.79 -0.75 4.18 4.40 3bh3D1 ILE 194 HB -0.09 -0.04 0.10 -0.04 1.89 1.83 3bh3D1 ILE 194 HG12 -0.08 0.07 -0.06 -0.04 1.49 1.37 3bh3D1 ILE 194 HG13 -0.06 -0.00 -0.10 -0.04 1.21 1.00 3bh3D1 ILE 194 HG23 -0.14 0.02 -0.20 -0.04 0.93 0.56 3bh3D1 ILE 194 HD13 -0.19 -0.02 -0.04 -0.04 0.88 0.59 3bh3D1 LYS 195 H 0.04 0.65 0.43 -0.55 8.42 8.97 3bh3D1 LYS 195 HA 0.01 0.15 0.81 -0.75 4.32 4.54 3bh3D1 LYS 195 HB2 0.09 -0.02 -0.01 -0.04 1.87 1.89 3bh3D1 LYS 195 HB3 0.07 -0.01 0.05 -0.04 1.79 1.86 3bh3D1 LYS 195 HG2 0.05 0.04 -0.20 -0.04 1.46 1.31 3bh3D1 LYS 195 HG3 0.08 -0.02 -0.11 -0.04 1.46 1.37 3bh3D1 LYS 195 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.64 3bh3D1 LYS 195 HD3 0.06 0.01 -0.03 -0.04 1.68 1.69 3bh3D1 LYS 195 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 3bh3D1 LYS 195 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 3bh3D1 GLY 196 H -0.08 0.33 0.32 -0.55 8.43 8.45 3bh3D1 GLY 196 HA2 -0.51 0.09 0.40 -0.51 4.01 3.48 3bh3D1 GLY 196 HA3 -0.59 0.06 0.40 -0.51 4.01 3.37 3bh3D1 ALA 197 H -1.45 0.31 0.25 -0.55 8.40 6.97 3bh3D1 ALA 197 HA -0.39 0.28 0.91 -0.75 4.34 4.38 3bh3D1 ALA 197 HB3 -0.32 0.02 0.02 -0.04 1.41 1.08 3bh3D1 TRP 198 H 0.14 0.70 0.47 -0.55 7.97 8.73 3bh3D1 TRP 198 HA 0.01 0.23 1.04 -0.75 4.62 5.15 3bh3D1 TRP 198 HB2 -0.03 -0.04 -0.02 -0.04 3.23 3.10 3bh3D1 TRP 198 HB3 0.01 -0.00 0.03 -0.04 3.23 3.22 3bh3D1 TRP 198 HD1 -0.01 0.01 -0.31 -0.04 7.22 6.87 3bh3D1 TRP 198 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.11 3bh3D1 TRP 198 HE3 -0.45 0.12 -0.28 -0.04 7.59 6.93 3bh3D1 TRP 198 HZ2 -0.06 0.06 -0.01 -0.04 7.44 7.40 3bh3D1 TRP 198 HZ3 -0.36 0.00 -0.25 -0.04 7.13 6.48 3bh3D1 TRP 198 HH2 -0.09 0.05 -0.10 -0.04 7.19 7.00 3bh3D1 SER 199 H 0.24 0.65 0.37 -0.55 8.46 9.17 3bh3D1 SER 199 HA 0.16 0.29 0.94 -0.75 4.49 5.13 3bh3D1 SER 199 HB2 0.09 0.11 0.26 -0.04 3.95 4.36 3bh3D1 SER 199 HB3 0.09 -0.06 0.04 -0.04 3.93 3.96 3bh3D1 ALA 200 H 0.05 0.54 0.30 -0.55 8.40 8.75 3bh3D1 ALA 200 HA -0.11 0.05 0.45 -0.75 4.34 3.97 3bh3D1 ALA 200 HB3 -0.28 -0.02 -0.05 -0.04 1.41 1.02 3bh3D1 PRO 201 HA -0.03 0.13 0.63 -0.51 4.44 4.66 3bh3D1 PRO 201 HB2 -0.08 0.01 -0.04 -0.04 2.28 2.13 3bh3D1 PRO 201 HB3 -0.03 0.08 0.13 -0.04 2.02 2.16 3bh3D1 PRO 201 HG2 -0.10 0.05 0.08 -0.04 2.03 2.03 3bh3D1 PRO 201 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 3bh3D1 PRO 201 HD2 -0.82 0.01 0.24 -0.04 3.68 3.07 3bh3D1 PRO 201 HD3 -0.55 0.12 0.20 -0.04 3.65 3.38 3bh3D1 GLY 202 H -0.00 0.23 0.20 -0.55 8.43 8.31 3bh3D1 GLY 202 HA2 -0.00 0.29 1.02 -0.51 4.01 4.81 3bh3D1 GLY 202 HA3 0.03 0.02 0.25 -0.51 4.01 3.80 3bh3D1 SER 203 H 0.01 0.71 0.44 -0.55 8.46 9.08 3bh3D1 SER 203 HA 0.00 0.16 0.74 -0.75 4.49 4.63 3bh3D1 SER 203 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 3bh3D1 SER 203 HB3 -0.01 0.02 -0.11 -0.04 3.93 3.79 3bh3D1 LEU 204 H -0.04 0.25 0.18 -0.55 8.37 8.21 3bh3D1 LEU 204 HA -0.03 0.30 0.85 -0.75 4.35 4.71 3bh3D1 LEU 204 HB2 0.02 0.02 -0.23 -0.04 1.64 1.41 3bh3D1 LEU 204 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.36 3bh3D1 LEU 204 HG -0.25 0.02 -0.22 -0.04 1.64 1.15 3bh3D1 LEU 204 HD13 0.03 0.04 -0.07 -0.04 0.93 0.89 3bh3D1 LEU 204 HD23 -0.29 -0.00 -0.12 -0.04 0.89 0.44 3bh3D1 GLU 205 H -0.10 0.72 0.36 -0.55 8.60 9.04 3bh3D1 GLU 205 HA -0.21 0.15 0.72 -0.75 4.29 4.20 3bh3D1 GLU 205 HB2 -0.10 -0.01 -0.02 -0.04 2.09 1.92 3bh3D1 GLU 205 HB3 -0.09 -0.05 0.06 -0.04 1.99 1.87 3bh3D1 GLU 205 HG2 -0.57 0.05 -0.17 -0.04 2.34 1.61 3bh3D1 GLU 205 HG3 -0.23 0.03 0.13 -0.04 2.34 2.22 3bh3D1 LEU 206 H -0.32 0.21 0.15 -0.55 8.37 7.86 3bh3D1 LEU 206 HA -0.24 0.25 0.91 -0.75 4.35 4.52 3bh3D1 LEU 206 HB2 -0.21 -0.04 -0.02 -0.04 1.64 1.33 3bh3D1 LEU 206 HB3 -0.16 0.07 -0.01 -0.04 1.64 1.49 3bh3D1 LEU 206 HG -0.37 -0.13 -0.28 -0.04 1.64 0.82 3bh3D1 LEU 206 HD13 -0.18 0.01 -0.18 -0.04 0.93 0.54 3bh3D1 LEU 206 HD23 -0.58 0.02 -0.07 -0.04 0.89 0.21 3bh3D1 HIS 207 H -0.02 0.58 0.23 -0.55 8.41 8.65 3bh3D1 HIS 207 HA -0.03 0.15 0.89 -0.75 4.63 4.88 3bh3D1 HIS 207 HB2 -0.01 0.13 0.20 -0.04 3.26 3.54 3bh3D1 HIS 207 HB3 -0.01 -0.01 0.10 -0.04 3.20 3.24 3bh3D1 HIS 207 HD2 -0.04 -0.10 -0.51 -0.04 6.97 6.27 3bh3D1 HIS 207 HE1 -0.03 -0.04 -0.09 -0.04 7.75 7.54 3bh3D1 PRO 208 HA 0.03 -0.01 0.38 -0.51 4.44 4.32 3bh3D1 PRO 208 HB2 0.00 -0.01 -0.09 -0.04 2.28 2.14 3bh3D1 PRO 208 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 3bh3D1 PRO 208 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 3bh3D1 PRO 208 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 3bh3D1 PRO 208 HD2 0.09 0.09 0.20 -0.04 3.68 4.02 3bh3D1 PRO 208 HD3 0.03 0.18 0.22 -0.04 3.65 4.03 3bh3D1 HIS 209 H 0.05 0.24 0.05 -0.55 8.41 8.21 3bh3D1 HIS 209 HA -0.03 0.08 0.30 -0.75 4.63 4.22 3bh3D1 HIS 209 HB2 -0.07 0.24 -0.10 -0.04 3.26 3.29 3bh3D1 HIS 209 HB3 -0.18 -0.04 -0.00 -0.04 3.20 2.94 3bh3D1 HIS 209 HD2 0.04 0.07 0.02 -0.04 6.97 7.04 3bh3D1 HIS 209 HE1 0.07 0.06 -0.03 -0.04 7.75 7.80 3bh3D1 ALA 210 H -0.30 0.19 0.07 -0.55 8.40 7.82 3bh3D1 ALA 210 HA -0.01 0.09 0.33 -0.75 4.34 4.00 3bh3D1 ALA 210 HB3 -0.06 0.02 0.07 -0.04 1.41 1.41 3bh3D1 LEU 211 H 0.55 -0.02 -0.32 -0.55 8.37 8.04 3bh3D1 LEU 211 HA 0.02 0.27 0.83 -0.75 4.35 4.71 3bh3D1 LEU 211 HB2 0.18 -0.08 0.02 -0.04 1.64 1.71 3bh3D1 LEU 211 HB3 -0.03 0.06 0.08 -0.04 1.64 1.71 3bh3D1 LEU 211 HG 0.11 0.06 0.03 -0.04 1.64 1.79 3bh3D1 LEU 211 HD13 0.06 0.01 -0.18 -0.04 0.93 0.77 3bh3D1 LEU 211 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.04 3bh3D1 ALA 212 H -0.04 0.11 -0.36 -0.55 8.40 7.57 3bh3D1 ALA 212 HA 0.00 0.26 0.70 -0.75 4.34 4.55 3bh3D1 ALA 212 HB3 -0.89 0.00 0.02 -0.04 1.41 0.50 3bh3D1 PRO 213 HA 0.03 -0.01 0.22 -0.51 4.44 4.17 3bh3D1 PRO 213 HB2 0.04 -0.03 0.17 -0.04 2.28 2.41 3bh3D1 PRO 213 HB3 0.03 0.07 0.06 -0.04 2.02 2.13 3bh3D1 PRO 213 HG2 0.05 0.07 -0.04 -0.04 2.03 2.06 3bh3D1 PRO 213 HG3 0.03 0.09 -0.00 -0.04 2.03 2.10 3bh3D1 PRO 213 HD2 0.06 0.18 -0.11 -0.04 3.68 3.77 3bh3D1 PRO 213 HD3 0.01 0.10 -0.34 -0.04 3.65 3.38 3bh3D1 VAL 214 H 0.05 0.66 0.01 -0.55 8.24 8.40 3bh3D1 VAL 214 HA 0.14 0.08 0.32 -0.75 4.13 3.92 3bh3D1 VAL 214 HB 0.23 -0.01 -0.02 -0.04 2.12 2.28 3bh3D1 VAL 214 HG13 0.28 -0.00 -0.11 -0.04 0.97 1.10 3bh3D1 VAL 214 HG23 -0.01 0.03 0.01 -0.04 0.95 0.93 3bh3D1 ALA 215 H 0.02 0.12 -0.31 -0.55 8.40 7.67 3bh3D1 ALA 215 HA -0.03 0.09 0.07 -0.75 4.34 3.72 3bh3D1 ALA 215 HB3 -0.03 0.00 -0.30 -0.04 1.41 1.05 3bh3D1 ALA 216 H 0.04 0.27 -0.58 -0.55 8.40 7.59 3bh3D1 ALA 216 HA 0.03 -0.04 0.39 -0.75 4.34 3.96 3bh3D1 ALA 216 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 3bh3D1 LEU 217 H 0.09 0.39 -0.32 -0.55 8.37 7.99 3bh3D1 LEU 217 HA 0.09 0.08 0.74 -0.75 4.35 4.51 3bh3D1 LEU 217 HB2 0.15 0.07 0.08 -0.04 1.64 1.90 3bh3D1 LEU 217 HB3 0.20 -0.04 -0.04 -0.04 1.64 1.72 3bh3D1 LEU 217 HG 0.06 -0.05 -0.14 -0.04 1.64 1.47 3bh3D1 LEU 217 HD13 0.06 0.01 -0.29 -0.04 0.93 0.68 3bh3D1 LEU 217 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.80 3bh3D1 PRO 218 HA -0.02 0.13 0.22 -0.51 4.44 4.26 3bh3D1 PRO 218 HB2 -0.00 0.01 -0.09 -0.04 2.28 2.15 3bh3D1 PRO 218 HB3 -0.00 0.10 0.03 -0.04 2.02 2.11 3bh3D1 PRO 218 HG2 0.04 -0.11 0.07 -0.04 2.03 2.00 3bh3D1 PRO 218 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 3bh3D1 PRO 218 HD2 0.08 -0.14 0.20 -0.04 3.68 3.78 3bh3D1 PRO 218 HD3 0.05 0.42 0.06 -0.04 3.65 4.15 3bh3D1 VAL 219 H -0.16 0.14 0.10 -0.55 8.24 7.76 3bh3D1 VAL 219 HA -0.33 0.10 0.43 -0.75 4.13 3.57 3bh3D1 VAL 219 HB -0.27 -0.01 0.18 -0.04 2.12 1.99 3bh3D1 VAL 219 HG13 -0.32 0.01 -0.16 -0.04 0.97 0.45 3bh3D1 VAL 219 HG23 -0.84 0.01 -0.08 -0.04 0.95 0.00 3bh3D1 LEU 220 H 0.12 0.55 0.33 -0.55 8.37 8.83 3bh3D1 LEU 220 HA 0.00 0.08 0.62 -0.75 4.35 4.30 3bh3D1 LEU 220 HB2 0.07 0.19 0.08 -0.04 1.64 1.94 3bh3D1 LEU 220 HB3 0.03 -0.08 0.01 -0.04 1.64 1.56 3bh3D1 LEU 220 HG 0.07 0.15 -0.02 -0.04 1.64 1.79 3bh3D1 LEU 220 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 3bh3D1 LEU 220 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3bh3D1 GLU 221 H 0.09 0.32 0.25 -0.55 8.60 8.72 3bh3D1 GLU 221 HA 0.02 0.08 0.24 -0.75 4.29 3.87 3bh3D1 GLU 221 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 3bh3D1 GLU 221 HB3 0.03 0.14 0.14 -0.04 1.99 2.25 3bh3D1 GLU 221 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 3bh3D1 GLU 221 HG3 0.05 -0.05 -0.12 -0.04 2.34 2.19 3bh3D1 VAL 222 H 0.03 0.15 0.13 -0.55 8.24 8.00 3bh3D1 VAL 222 HA 0.13 0.12 0.82 -0.75 4.13 4.45 3bh3D1 VAL 222 HB 0.03 0.02 0.13 -0.04 2.12 2.26 3bh3D1 VAL 222 HG13 0.07 0.00 -0.16 -0.04 0.97 0.84 3bh3D1 VAL 222 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 3bh3D1 LEU 223 H 0.10 0.82 0.53 -0.55 8.37 9.27 3bh3D1 LEU 223 HA 0.05 0.16 0.91 -0.75 4.35 4.71 3bh3D1 LEU 223 HB2 0.05 0.01 -0.01 -0.04 1.64 1.65 3bh3D1 LEU 223 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 3bh3D1 LEU 223 HG 0.07 -0.01 -0.04 -0.04 1.64 1.62 3bh3D1 LEU 223 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.77 3bh3D1 LEU 223 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 3bh3D1 SER 224 H 0.08 0.36 0.37 -0.55 8.46 8.72 3bh3D1 SER 224 HA 0.05 0.13 0.59 -0.75 4.49 4.50 3bh3D1 SER 224 HB2 0.05 -0.00 0.12 -0.04 3.95 4.08 3bh3D1 SER 224 HB3 0.04 0.11 -0.11 -0.04 3.93 3.92 3bh3D1 ALA 225 H 0.07 0.27 0.28 -0.55 8.40 8.47 3bh3D1 ALA 225 HA 0.11 0.30 0.87 -0.75 4.34 4.87 3bh3D1 ALA 225 HB3 0.07 0.04 0.02 -0.04 1.41 1.50 3bh3D1 ARG 226 H 0.17 0.61 0.37 -0.55 8.46 9.06 3bh3D1 ARG 226 HA 0.21 0.24 0.99 -0.75 4.34 5.03 3bh3D1 ARG 226 HB2 0.31 -0.02 -0.10 -0.04 1.90 2.05 3bh3D1 ARG 226 HB3 0.14 0.03 0.13 -0.04 1.80 2.07 3bh3D1 ARG 226 HG2 0.12 -0.11 -0.47 -0.04 1.67 1.16 3bh3D1 ARG 226 HG3 0.18 0.02 -0.06 -0.04 1.67 1.77 3bh3D1 ARG 226 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.10 3bh3D1 ARG 226 HD3 0.04 -0.01 -0.14 -0.04 3.22 3.07 3bh3D1 HIS 227 H 0.39 0.69 0.39 -0.55 8.41 9.34 3bh3D1 HIS 227 HA 0.17 0.42 0.92 -0.75 4.63 5.38 3bh3D1 HIS 227 HB2 0.13 0.01 -0.09 -0.04 3.26 3.27 3bh3D1 HIS 227 HB3 0.29 -0.08 0.08 -0.04 3.20 3.44 3bh3D1 HIS 227 HD2 0.13 0.26 0.11 -0.04 6.97 7.43 3bh3D1 HIS 227 HE1 -0.29 -0.02 -0.11 -0.04 7.75 7.28 3bh3D1 PHE 228 H 0.12 0.52 0.36 -0.55 8.34 8.78 3bh3D1 PHE 228 HA 0.04 0.07 0.39 -0.75 4.62 4.37 3bh3D1 PHE 228 HB2 -0.11 0.13 0.29 -0.04 3.15 3.42 3bh3D1 PHE 228 HB3 -0.09 -0.04 0.28 -0.04 3.06 3.16 3bh3D1 PHE 228 HD2 -0.02 -0.01 -0.38 -0.04 7.28 6.83 3bh3D1 PHE 228 HE2 -0.38 0.02 -0.20 -0.04 7.38 6.78 3bh3D1 PHE 228 HZ -0.77 0.04 -0.18 -0.04 7.32 6.37 3bh3D1 VAL 229 H 0.17 0.44 0.38 -0.55 8.24 8.68 3bh3D1 VAL 229 HA 0.16 0.43 1.03 -0.75 4.13 5.00 3bh3D1 VAL 229 HB 0.18 -0.12 0.08 -0.04 2.12 2.21 3bh3D1 VAL 229 HG13 0.12 0.03 -0.14 -0.04 0.97 0.94 3bh3D1 VAL 229 HG23 0.23 -0.00 -0.16 -0.04 0.95 0.97 3bh3D1 CYS 230 H 0.16 0.53 0.26 -0.55 8.50 8.89 3bh3D1 CYS 230 HA 0.10 0.06 0.81 -0.75 4.58 4.80 3bh3D1 CYS 230 HB2 0.11 0.14 -0.08 -0.04 2.97 3.10 3bh3D1 CYS 230 HB3 0.17 -0.04 -0.24 -0.04 2.97 2.82 3bh3D1 ASP 231 H 0.09 0.54 0.40 -0.55 8.40 8.88 3bh3D1 ASP 231 HA 0.13 0.27 1.08 -0.75 4.63 5.36 3bh3D1 ASP 231 HB2 0.07 -0.04 0.24 -0.04 2.71 2.95 3bh3D1 ASP 231 HB3 0.09 0.05 0.20 -0.04 2.70 3.00 3bh3D1 LEU 232 H 0.17 0.46 0.33 -0.55 8.37 8.78 3bh3D1 LEU 232 HA 0.13 0.10 0.42 -0.75 4.35 4.25 3bh3D1 LEU 232 HB2 0.13 0.14 -0.35 -0.04 1.64 1.52 3bh3D1 LEU 232 HB3 0.17 -0.05 -0.39 -0.04 1.64 1.33 3bh3D1 LEU 232 HG 0.12 0.05 -0.16 -0.04 1.64 1.61 3bh3D1 LEU 232 HD13 0.12 -0.01 -0.20 -0.04 0.93 0.80 3bh3D1 LEU 232 HD23 0.04 -0.02 -0.46 -0.04 0.89 0.42 3bh3D1 THR 233 H 0.16 0.74 0.27 -0.55 8.28 8.91 3bh3D1 THR 233 HA 0.30 0.25 0.98 -0.75 4.39 5.15 3bh3D1 THR 233 HB 0.15 -0.00 0.04 -0.04 4.32 4.47 3bh3D1 THR 233 HG23 0.19 -0.01 -0.27 -0.04 1.22 1.09 3bh3D1 LEU 234 H 0.46 0.58 0.18 -0.55 8.37 9.04 3bh3D1 LEU 234 HA 0.25 0.14 0.86 -0.75 4.35 4.85 3bh3D1 LEU 234 HB2 0.33 -0.01 0.08 -0.04 1.64 2.01 3bh3D1 LEU 234 HB3 0.43 -0.05 0.17 -0.04 1.64 2.15 3bh3D1 LEU 234 HG -0.21 -0.03 -0.08 -0.04 1.64 1.29 3bh3D1 LEU 234 HD13 -0.73 -0.01 -0.09 -0.04 0.93 0.06 3bh3D1 LEU 234 HD23 -0.38 0.03 -0.13 -0.04 0.89 0.37 3bh3D1 ASP 235 H 0.34 0.45 0.20 -0.55 8.40 8.84 3bh3D1 ASP 235 HA 0.32 -0.07 0.45 -0.75 4.63 4.57 3bh3D1 ASP 235 HB2 0.31 0.17 0.15 -0.04 2.71 3.30 3bh3D1 ASP 235 HB3 0.26 0.16 0.01 -0.04 2.70 3.09 3bh3D1 LEU 236 H 0.27 0.02 0.17 -0.55 8.37 8.29 3bh3D1 LEU 236 HA 0.16 0.05 0.53 -0.75 4.35 4.34 3bh3D1 LEU 236 HB2 0.10 -0.03 0.09 -0.04 1.64 1.76 3bh3D1 LEU 236 HB3 -0.02 0.10 0.07 -0.04 1.64 1.74 3bh3D1 LEU 236 HG 0.14 -0.09 0.11 -0.04 1.64 1.76 3bh3D1 LEU 236 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 3bh3D1 LEU 236 HD23 0.07 0.01 0.00 -0.04 0.89 0.93 3bh3D1 GLY 237 H -0.04 0.07 0.11 -0.55 8.43 8.02 3bh3D1 GLY 237 HA2 0.28 0.15 0.57 -0.51 4.01 4.50 3bh3D1 GLY 237 HA3 0.27 0.00 0.22 -0.51 4.01 3.99 3bh3D1 THR 238 H 0.14 0.61 0.35 -0.55 8.28 8.84 3bh3D1 THR 238 HA 0.07 0.15 0.94 -0.75 4.39 4.80 3bh3D1 THR 238 HB 0.10 0.09 -0.03 -0.04 4.32 4.44 3bh3D1 THR 238 HG23 0.08 0.00 -0.04 -0.04 1.22 1.22 3bh3D1 VAL 239 H 0.06 0.13 0.15 -0.55 8.24 8.03 3bh3D1 VAL 239 HA 0.07 0.23 0.81 -0.75 4.13 4.50 3bh3D1 VAL 239 HB 0.04 -0.03 0.11 -0.04 2.12 2.19 3bh3D1 VAL 239 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 3bh3D1 VAL 239 HG23 0.03 0.02 0.02 -0.04 0.95 0.97 3bh3D1 VAL 240 H 0.09 0.58 0.37 -0.55 8.24 8.73 3bh3D1 VAL 240 HA 0.16 0.18 0.86 -0.75 4.13 4.58 3bh3D1 VAL 240 HB 0.38 -0.03 0.07 -0.04 2.12 2.50 3bh3D1 VAL 240 HG13 0.22 0.01 -0.19 -0.04 0.97 0.97 3bh3D1 VAL 240 HG23 -0.04 0.01 -0.25 -0.04 0.95 0.63 3bh3D1 PHE 241 H 0.09 0.31 0.27 -0.55 8.34 8.46 3bh3D1 PHE 241 HA -0.01 0.08 0.32 -0.75 4.62 4.26 3bh3D1 PHE 241 HB2 -0.07 0.14 0.06 -0.04 3.15 3.24 3bh3D1 PHE 241 HB3 -0.24 -0.07 0.12 -0.04 3.06 2.83 3bh3D1 PHE 241 HD2 -0.51 0.01 -0.01 -0.04 7.28 6.72 3bh3D1 PHE 241 HE2 -0.72 0.02 -0.03 -0.04 7.38 6.61 3bh3D1 PHE 241 HZ -0.20 0.01 -0.04 -0.04 7.32 7.04 3bh3D1 ASP 242 H -0.57 0.22 0.08 -0.55 8.40 7.58 3bh3D1 ASP 242 HA -0.12 0.20 1.19 -0.75 4.63 5.15 3bh3D1 ASP 242 HB2 -0.09 0.05 -0.00 -0.04 2.71 2.62 3bh3D1 ASP 242 HB3 -0.19 -0.02 0.16 -0.04 2.70 2.61 3bh3D1 TYR 243 H 0.14 0.43 0.31 -0.55 8.29 8.62 3bh3D1 TYR 243 HA -0.25 0.02 0.36 -0.75 4.56 3.94 3bh3D1 TYR 243 HB2 -0.01 0.23 0.09 -0.04 3.06 3.33 3bh3D1 TYR 243 HB3 0.02 -0.02 0.09 -0.04 2.98 3.03 3bh3D1 TYR 243 HD2 0.12 -0.01 -0.06 -0.04 7.15 7.16 3bh3D1 TYR 243 HE2 0.12 0.03 -0.07 -0.04 6.85 6.90 3bh3D1 LEU 244 H -0.04 0.03 -0.49 -0.55 8.37 7.31 3bh3D1 LEU 244 HA -0.00 0.24 0.87 -0.75 4.35 4.70 3bh3D1 LEU 244 HB2 -0.02 -0.04 -0.00 -0.04 1.64 1.54 3bh3D1 LEU 244 HB3 -0.01 0.02 0.13 -0.04 1.64 1.73 3bh3D1 LEU 244 HG 0.03 -0.02 -0.18 -0.04 1.64 1.44 3bh3D1 LEU 244 HD13 -0.01 -0.00 -0.36 -0.04 0.93 0.52 3bh3D1 LEU 244 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 3bh3D1 ARG 245 H -0.13 0.30 -0.27 -0.55 8.46 7.82 3bh3D1 ARG 245 HA -0.07 0.03 0.00 -0.75 4.34 3.54 3bh3D1 ARG 245 HB2 -0.19 0.17 0.13 -0.04 1.90 1.98 3bh3D1 ARG 245 HB3 -0.09 0.00 0.06 -0.04 1.80 1.73 3bh3D1 ARG 245 HG2 -0.05 -0.01 0.05 -0.04 1.67 1.62 3bh3D1 ARG 245 HG3 -0.07 -0.02 0.04 -0.04 1.67 1.58 3bh3D1 ARG 245 HD2 -0.09 -0.01 0.03 -0.04 3.22 3.12 3bh3D1 ARG 245 HD3 -0.05 0.00 0.03 -0.04 3.22 3.15