============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 7 0.840 -4.245 44.381 31.037 -99.200 -91.000 PHE 10 1.000 -16.266 45.350 31.599 -99.200 -91.000 TYR 14 0.840 -18.628 32.260 44.706 -99.200 -91.000 PHE 47 1.000 21.024 54.228 24.368 -99.200 -91.000 TRP 55 1.040 -8.431 52.197 40.069 -99.200 -91.000 TRP6 55 1.020 -10.305 50.890 39.491 -99.200 -91.000 PHE 61 1.000 -4.522 57.077 49.901 -99.200 -91.000 PHE 71 1.000 15.610 54.891 33.672 -99.200 -91.000 TRP 72 1.040 14.642 48.947 26.536 -99.200 -91.000 TRP6 72 1.020 12.538 49.703 27.300 -99.200 -91.000 TYR 75 0.840 25.140 46.401 18.942 -99.200 -91.000 PHE 89 1.000 10.972 31.025 40.280 -99.200 -91.000 TYR 96 0.840 4.143 33.557 36.165 -99.200 -91.000 TYR 102 0.840 -12.402 39.119 35.179 -99.200 -91.000 PHE 107 1.000 -6.312 28.431 44.427 -99.200 -91.000 PHE 114 1.000 8.395 34.656 42.070 -99.200 -91.000 PHE 115 1.000 13.090 41.406 46.006 -99.200 -91.000 TYR 117 0.840 7.392 46.603 35.614 -99.200 -91.000 TYR 121 0.840 0.864 53.879 45.678 -99.200 -91.000 TYR 130 0.840 13.023 46.226 43.759 -99.200 -91.000 TYR 137 0.840 22.520 36.219 23.179 -99.200 -91.000 TYR 145 0.840 14.194 34.828 29.965 -99.200 -91.000 TYR 148 0.840 22.868 42.763 42.200 -99.200 -91.000 PHE 164 1.000 22.916 35.708 39.606 -99.200 -91.000 TRP 170 1.040 15.322 24.612 22.294 -99.200 -91.000 TRP6 170 1.020 14.246 22.513 22.218 -99.200 -91.000 TYR 181 0.840 19.454 27.953 42.377 -99.200 -91.000 PHE 195 1.000 9.503 26.521 35.466 -99.200 -91.000 TYR 200 0.840 4.130 16.057 22.315 -99.200 -91.000 PHE 202 1.000 -2.680 17.075 22.917 -99.200 -91.000 TRP 212 1.040 9.821 19.645 41.089 -99.200 -91.000 TRP6 212 1.020 11.878 20.742 41.462 -99.200 -91.000 TYR 213 0.840 6.781 26.111 39.851 -99.200 -91.000 TYR 227 0.840 0.678 23.729 31.643 -99.200 -91.000 TYR 230 0.840 -8.102 19.945 21.349 -99.200 -91.000 PHE 232 1.000 -12.560 21.694 21.704 -99.200 -91.000 TYR 240 0.840 -5.113 24.947 38.143 -99.200 -91.000 TYR 253 0.840 -10.665 20.525 41.768 -99.200 -91.000 TYR 259 0.840 -16.278 33.356 21.538 -99.200 -91.000 PHE 261 1.000 -17.293 40.027 20.640 -99.200 -91.000 PHE 275 1.000 -2.015 24.258 46.291 -99.200 -91.000 PHE 287 1.000 -11.716 47.108 27.435 -99.200 -91.000 PHE 289 1.000 -6.681 50.379 26.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bh3A1 MET 1 HA 0.02 -0.09 0.26 -0.75 4.52 3.96 1bh3A1 MET 1 HB2 0.03 -0.03 0.09 -0.04 2.15 2.19 1bh3A1 MET 1 HB3 0.04 -0.04 0.04 -0.04 2.03 2.03 1bh3A1 MET 1 HG2 0.04 0.09 -0.20 -0.04 2.63 2.51 1bh3A1 MET 1 HG3 0.03 -0.02 0.01 -0.04 2.56 2.55 1bh3A1 MET 1 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 1bh3A1 ILE 2 H 0.03 0.15 0.15 -0.55 8.25 8.03 1bh3A1 ILE 2 HA 0.04 0.35 1.10 -0.75 4.18 4.91 1bh3A1 ILE 2 HB 0.02 -0.05 0.15 -0.04 1.89 1.97 1bh3A1 ILE 2 HG12 0.02 0.06 -0.06 -0.04 1.49 1.47 1bh3A1 ILE 2 HG13 0.02 -0.03 -0.21 -0.04 1.21 0.95 1bh3A1 ILE 2 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1bh3A1 ILE 2 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1bh3A1 SER 3 H 0.06 0.66 0.37 -0.55 8.46 9.00 1bh3A1 SER 3 HA 0.05 0.23 0.69 -0.75 4.49 4.70 1bh3A1 SER 3 HB2 0.06 0.02 0.01 -0.04 3.95 4.00 1bh3A1 SER 3 HB3 0.06 0.03 0.15 -0.04 3.93 4.12 1bh3A1 LEU 4 H 0.06 0.24 0.18 -0.55 8.37 8.31 1bh3A1 LEU 4 HA 0.07 0.44 1.19 -0.75 4.35 5.29 1bh3A1 LEU 4 HB2 0.07 -0.03 0.12 -0.04 1.64 1.76 1bh3A1 LEU 4 HB3 0.08 0.00 0.03 -0.04 1.64 1.71 1bh3A1 LEU 4 HG 0.05 0.00 -0.36 -0.04 1.64 1.29 1bh3A1 LEU 4 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 1bh3A1 LEU 4 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 1bh3A1 ASN 5 H 0.08 0.50 0.36 -0.55 8.53 8.92 1bh3A1 ASN 5 HA 0.14 0.18 0.67 -0.75 4.76 5.00 1bh3A1 ASN 5 HB2 0.04 -0.06 0.16 -0.04 2.88 2.98 1bh3A1 ASN 5 HB3 0.06 0.07 -0.07 -0.04 2.79 2.81 1bh3A1 ASN 5 HD21 0.04 -0.01 -0.13 -0.04 7.03 6.89 1bh3A1 ASN 5 HD22 0.05 0.01 -0.18 -0.04 7.74 7.58 1bh3A1 GLY 6 H -0.07 0.13 0.29 -0.55 8.43 8.23 1bh3A1 GLY 6 HA2 -0.12 0.01 0.39 -0.51 4.01 3.78 1bh3A1 GLY 6 HA3 -0.07 0.33 0.69 -0.51 4.01 4.45 1bh3A1 TYR 7 H -0.52 0.56 0.44 -0.55 8.29 8.21 1bh3A1 TYR 7 HA -1.18 0.16 0.93 -0.75 4.56 3.72 1bh3A1 TYR 7 HB2 -0.36 0.15 0.04 -0.04 3.06 2.85 1bh3A1 TYR 7 HB3 -0.34 -0.04 -0.21 -0.04 2.98 2.35 1bh3A1 TYR 7 HD2 -0.17 0.01 -0.39 -0.04 7.15 6.56 1bh3A1 TYR 7 HE2 -0.08 0.00 -0.17 -0.04 6.85 6.56 1bh3A1 GLY 8 H -0.68 0.58 0.45 -0.55 8.43 8.23 1bh3A1 GLY 8 HA2 -0.01 0.30 1.03 -0.51 4.01 4.82 1bh3A1 GLY 8 HA3 -0.32 -0.01 0.48 -0.51 4.01 3.65 1bh3A1 ARG 9 H 0.17 0.56 0.42 -0.55 8.46 9.05 1bh3A1 ARG 9 HA 0.03 0.28 0.68 -0.75 4.34 4.58 1bh3A1 ARG 9 HB2 0.18 0.12 0.15 -0.04 1.90 2.31 1bh3A1 ARG 9 HB3 0.08 -0.03 0.02 -0.04 1.80 1.83 1bh3A1 ARG 9 HG2 0.22 -0.09 0.05 -0.04 1.67 1.81 1bh3A1 ARG 9 HG3 0.31 -0.02 -0.20 -0.04 1.67 1.71 1bh3A1 ARG 9 HD2 0.01 0.28 -0.06 -0.04 3.22 3.41 1bh3A1 ARG 9 HD3 0.06 -0.05 -0.12 -0.04 3.22 3.07 1bh3A1 PHE 10 H -0.24 0.51 0.43 -0.55 8.34 8.49 1bh3A1 PHE 10 HA 0.21 0.25 0.62 -0.75 4.62 4.94 1bh3A1 PHE 10 HB2 0.11 -0.00 0.16 -0.04 3.15 3.37 1bh3A1 PHE 10 HB3 0.19 0.05 0.07 -0.04 3.06 3.33 1bh3A1 PHE 10 HD2 0.17 0.00 -0.19 -0.04 7.28 7.22 1bh3A1 PHE 10 HE2 0.08 0.00 -0.05 -0.04 7.38 7.37 1bh3A1 PHE 10 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1bh3A1 GLY 11 H 0.20 0.46 0.33 -0.55 8.43 8.88 1bh3A1 GLY 11 HA2 -0.09 0.01 0.48 -0.51 4.01 3.90 1bh3A1 GLY 11 HA3 -0.77 0.12 0.85 -0.51 4.01 3.70 1bh3A1 LEU 12 H -0.06 0.65 0.49 -0.55 8.37 8.90 1bh3A1 LEU 12 HA 0.11 0.26 0.96 -0.75 4.35 4.94 1bh3A1 LEU 12 HB2 0.05 -0.05 0.19 -0.04 1.64 1.80 1bh3A1 LEU 12 HB3 0.08 0.01 0.01 -0.04 1.64 1.70 1bh3A1 LEU 12 HG 0.03 -0.06 -0.07 -0.04 1.64 1.51 1bh3A1 LEU 12 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1bh3A1 LEU 12 HD23 0.06 0.02 -0.13 -0.04 0.89 0.80 1bh3A1 GLN 13 H 0.13 0.72 0.45 -0.55 8.47 9.23 1bh3A1 GLN 13 HA 0.15 0.19 1.09 -0.75 4.36 5.04 1bh3A1 GLN 13 HB2 0.11 -0.04 -0.03 -0.04 2.15 2.14 1bh3A1 GLN 13 HB3 0.07 -0.02 0.14 -0.04 2.02 2.16 1bh3A1 GLN 13 HG2 0.02 0.07 -0.23 -0.04 2.40 2.22 1bh3A1 GLN 13 HG3 -0.02 -0.03 -0.04 -0.04 2.39 2.26 1bh3A1 GLN 13 HE21 -0.07 0.02 -0.09 -0.04 6.97 6.79 1bh3A1 GLN 13 HE22 -0.09 -0.02 -0.10 -0.04 7.69 7.44 1bh3A1 TYR 14 H 0.18 0.79 0.41 -0.55 8.29 9.12 1bh3A1 TYR 14 HA 0.02 0.31 0.97 -0.75 4.56 5.11 1bh3A1 TYR 14 HB2 0.03 -0.03 -0.09 -0.04 3.06 2.92 1bh3A1 TYR 14 HB3 0.03 -0.00 0.11 -0.04 2.98 3.08 1bh3A1 TYR 14 HD2 0.02 -0.07 -0.21 -0.04 7.15 6.85 1bh3A1 TYR 14 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 1bh3A1 VAL 15 H -0.42 0.62 0.21 -0.55 8.24 8.10 1bh3A1 VAL 15 HA -0.25 0.20 1.05 -0.75 4.13 4.38 1bh3A1 VAL 15 HB -0.16 0.01 0.20 -0.04 2.12 2.13 1bh3A1 VAL 15 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.76 1bh3A1 VAL 15 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.68 1bh3A1 GLU 16 H -0.39 0.58 0.22 -0.55 8.60 8.46 1bh3A1 GLU 16 HA -0.35 -0.06 0.51 -0.75 4.29 3.63 1bh3A1 GLU 16 HB2 0.05 0.01 0.18 -0.04 2.09 2.29 1bh3A1 GLU 16 HB3 -0.05 -0.05 0.22 -0.04 1.99 2.07 1bh3A1 GLU 16 HG2 0.01 0.04 -0.14 -0.04 2.34 2.20 1bh3A1 GLU 16 HG3 0.11 -0.05 0.08 -0.04 2.34 2.44 1bh3A1 ASP 17 H -0.06 0.06 0.23 -0.55 8.40 8.07 1bh3A1 ASP 17 HA -0.03 -0.04 0.36 -0.75 4.63 4.17 1bh3A1 ASP 17 HB2 -0.03 0.15 0.02 -0.04 2.71 2.81 1bh3A1 ASP 17 HB3 -0.02 -0.02 0.12 -0.04 2.70 2.74 1bh3A1 ARG 18 H -0.10 0.15 -0.10 -0.55 8.46 7.86 1bh3A1 ARG 18 HA -0.07 0.05 0.24 -0.75 4.34 3.81 1bh3A1 ARG 18 HB2 -0.10 0.11 0.11 -0.04 1.90 1.97 1bh3A1 ARG 18 HB3 -0.05 -0.02 -0.19 -0.04 1.80 1.51 1bh3A1 ARG 18 HG2 -0.05 -0.04 -0.09 -0.04 1.67 1.46 1bh3A1 ARG 18 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.53 1bh3A1 ARG 18 HD2 -0.04 0.09 -0.10 -0.04 3.22 3.13 1bh3A1 ARG 18 HD3 -0.04 -0.09 -0.06 -0.04 3.22 2.99 1bh3A1 GLY 19 H -0.03 0.08 -0.29 -0.55 8.43 7.65 1bh3A1 GLY 19 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 1bh3A1 GLY 19 HA3 -0.02 0.14 0.46 -0.51 4.01 4.08 1bh3A1 VAL 20 H -0.01 0.16 0.10 -0.55 8.24 7.93 1bh3A1 VAL 20 HA -0.01 -0.01 0.41 -0.75 4.13 3.77 1bh3A1 VAL 20 HB -0.01 0.04 0.04 -0.04 2.12 2.15 1bh3A1 VAL 20 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 1bh3A1 VAL 20 HG23 -0.01 0.01 0.11 -0.04 0.95 1.03 1bh3A1 GLY 21 H -0.00 0.09 0.23 -0.55 8.43 8.20 1bh3A1 GLY 21 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 1bh3A1 GLY 21 HA3 -0.00 0.06 0.43 -0.51 4.01 3.99 1bh3A1 LEU 22 H -0.01 0.47 -0.15 -0.55 8.37 8.14 1bh3A1 LEU 22 HA -0.00 0.17 0.89 -0.75 4.35 4.65 1bh3A1 LEU 22 HB2 -0.02 -0.02 -0.20 -0.04 1.64 1.36 1bh3A1 LEU 22 HB3 -0.02 0.05 -0.10 -0.04 1.64 1.53 1bh3A1 LEU 22 HG -0.01 0.08 -0.44 -0.04 1.64 1.22 1bh3A1 LEU 22 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.67 1bh3A1 LEU 22 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1bh3A1 GLU 23 H 0.00 0.15 0.10 -0.55 8.60 8.30 1bh3A1 GLU 23 HA 0.01 0.06 0.62 -0.75 4.29 4.23 1bh3A1 GLU 23 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1bh3A1 GLU 23 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 1bh3A1 GLU 23 HG2 0.01 -0.01 0.01 -0.04 2.34 2.32 1bh3A1 GLU 23 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1bh3A1 ASP 24 H 0.03 0.10 0.22 -0.55 8.40 8.20 1bh3A1 ASP 24 HA -0.08 0.12 0.48 -0.75 4.63 4.39 1bh3A1 ASP 24 HB2 0.11 -0.03 0.19 -0.04 2.71 2.93 1bh3A1 ASP 24 HB3 -0.11 -0.03 -0.04 -0.04 2.70 2.47 1bh3A1 THR 25 H 0.08 0.03 -0.01 -0.55 8.28 7.83 1bh3A1 THR 25 HA 0.13 0.36 1.03 -0.75 4.39 5.15 1bh3A1 THR 25 HB 0.11 -0.04 0.13 -0.04 4.32 4.47 1bh3A1 THR 25 HG23 0.10 -0.00 -0.16 -0.04 1.22 1.12 1bh3A1 ILE 26 H 0.07 0.64 0.35 -0.55 8.25 8.76 1bh3A1 ILE 26 HA 0.05 0.19 0.82 -0.75 4.18 4.49 1bh3A1 ILE 26 HB 0.04 -0.02 0.06 -0.04 1.89 1.92 1bh3A1 ILE 26 HG12 0.03 0.11 0.01 -0.04 1.49 1.61 1bh3A1 ILE 26 HG13 0.06 -0.10 -0.47 -0.04 1.21 0.65 1bh3A1 ILE 26 HG23 0.02 0.02 -0.18 -0.04 0.93 0.74 1bh3A1 ILE 26 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.72 1bh3A1 ILE 27 H 0.07 0.17 0.13 -0.55 8.25 8.07 1bh3A1 ILE 27 HA 0.12 0.31 0.96 -0.75 4.18 4.82 1bh3A1 ILE 27 HB 0.09 -0.03 0.22 -0.04 1.89 2.12 1bh3A1 ILE 27 HG12 0.08 0.04 -0.05 -0.04 1.49 1.52 1bh3A1 ILE 27 HG13 0.07 -0.09 -0.11 -0.04 1.21 1.04 1bh3A1 ILE 27 HG23 0.13 0.01 -0.04 -0.04 0.93 0.99 1bh3A1 ILE 27 HD13 0.04 0.00 0.00 -0.04 0.88 0.89 1bh3A1 SER 28 H 0.20 0.36 0.25 -0.55 8.46 8.73 1bh3A1 SER 28 HA 0.07 0.12 0.87 -0.75 4.49 4.80 1bh3A1 SER 28 HB2 0.06 0.01 -0.03 -0.04 3.95 3.95 1bh3A1 SER 28 HB3 0.19 -0.03 0.01 -0.04 3.93 4.06 1bh3A1 SER 29 H 0.05 0.16 0.27 -0.55 8.46 8.39 1bh3A1 SER 29 HA 0.30 0.22 0.64 -0.75 4.49 4.90 1bh3A1 SER 29 HB2 0.40 0.15 0.24 -0.04 3.95 4.70 1bh3A1 SER 29 HB3 0.34 -0.05 -0.08 -0.04 3.93 4.10 1bh3A1 ARG 30 H 0.26 0.60 0.39 -0.55 8.46 9.16 1bh3A1 ARG 30 HA 0.08 0.28 0.99 -0.75 4.34 4.95 1bh3A1 ARG 30 HB2 0.02 -0.01 -0.13 -0.04 1.90 1.74 1bh3A1 ARG 30 HB3 0.15 -0.06 0.02 -0.04 1.80 1.87 1bh3A1 ARG 30 HG2 -0.08 -0.06 -0.44 -0.04 1.67 1.05 1bh3A1 ARG 30 HG3 -0.03 0.13 -0.03 -0.04 1.67 1.70 1bh3A1 ARG 30 HD2 0.19 -0.02 -0.15 -0.04 3.22 3.19 1bh3A1 ARG 30 HD3 -0.05 -0.02 -0.16 -0.04 3.22 2.95 1bh3A1 LEU 31 H 0.31 0.63 0.35 -0.55 8.37 9.11 1bh3A1 LEU 31 HA 0.08 0.25 1.09 -0.75 4.35 5.02 1bh3A1 LEU 31 HB2 0.20 0.00 0.09 -0.04 1.64 1.89 1bh3A1 LEU 31 HB3 0.27 -0.06 0.15 -0.04 1.64 1.96 1bh3A1 LEU 31 HG 0.12 -0.01 -0.32 -0.04 1.64 1.39 1bh3A1 LEU 31 HD13 0.25 0.04 -0.02 -0.04 0.93 1.16 1bh3A1 LEU 31 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1bh3A1 ARG 32 H -0.26 0.72 0.34 -0.55 8.46 8.71 1bh3A1 ARG 32 HA -0.09 0.29 1.22 -0.75 4.34 5.00 1bh3A1 ARG 32 HB2 -0.48 0.01 -0.02 -0.04 1.90 1.37 1bh3A1 ARG 32 HB3 -0.97 -0.08 0.16 -0.04 1.80 0.86 1bh3A1 ARG 32 HG2 -0.15 -0.04 -0.35 -0.04 1.67 1.09 1bh3A1 ARG 32 HG3 -0.10 0.05 -0.06 -0.04 1.67 1.52 1bh3A1 ARG 32 HD2 -0.28 -0.04 -0.10 -0.04 3.22 2.76 1bh3A1 ARG 32 HD3 -0.04 -0.01 -0.14 -0.04 3.22 2.98 1bh3A1 ILE 33 H 0.01 0.84 0.37 -0.55 8.25 8.92 1bh3A1 ILE 33 HA 0.08 0.22 1.08 -0.75 4.18 4.81 1bh3A1 ILE 33 HB 0.06 0.00 0.17 -0.04 1.89 2.08 1bh3A1 ILE 33 HG12 0.17 0.00 -0.08 -0.04 1.49 1.54 1bh3A1 ILE 33 HG13 0.13 0.00 -0.38 -0.04 1.21 0.92 1bh3A1 ILE 33 HG23 0.09 0.00 -0.15 -0.04 0.93 0.83 1bh3A1 ILE 33 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.80 1bh3A1 ASN 34 H 0.05 0.80 0.40 -0.55 8.53 9.23 1bh3A1 ASN 34 HA 0.05 0.20 1.04 -0.75 4.76 5.30 1bh3A1 ASN 34 HB2 0.04 -0.07 0.09 -0.04 2.88 2.90 1bh3A1 ASN 34 HB3 0.05 0.03 -0.06 -0.04 2.79 2.76 1bh3A1 ASN 34 HD21 -0.01 -0.01 -0.15 -0.04 7.03 6.82 1bh3A1 ASN 34 HD22 0.00 -0.03 -0.18 -0.04 7.74 7.49 1bh3A1 ILE 35 H 0.07 0.81 0.40 -0.55 8.25 8.98 1bh3A1 ILE 35 HA 0.06 0.25 1.04 -0.75 4.18 4.78 1bh3A1 ILE 35 HB 0.04 -0.07 0.18 -0.04 1.89 2.00 1bh3A1 ILE 35 HG12 0.05 0.03 -0.12 -0.04 1.49 1.41 1bh3A1 ILE 35 HG13 0.05 -0.04 -0.28 -0.04 1.21 0.90 1bh3A1 ILE 35 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.81 1bh3A1 ILE 35 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.76 1bh3A1 VAL 36 H 0.07 0.75 0.35 -0.55 8.24 8.86 1bh3A1 VAL 36 HA 0.11 0.30 1.25 -0.75 4.13 5.04 1bh3A1 VAL 36 HB 0.12 -0.05 0.12 -0.04 2.12 2.26 1bh3A1 VAL 36 HG13 0.34 0.01 -0.17 -0.04 0.97 1.11 1bh3A1 VAL 36 HG23 0.14 -0.01 -0.23 -0.04 0.95 0.80 1bh3A1 GLY 37 H -0.01 0.60 0.40 -0.55 8.43 8.87 1bh3A1 GLY 37 HA2 0.02 0.36 1.22 -0.51 4.01 5.09 1bh3A1 GLY 37 HA3 -0.02 -0.06 0.39 -0.51 4.01 3.82 1bh3A1 THR 38 H 0.02 0.86 0.37 -0.55 8.28 8.98 1bh3A1 THR 38 HA -0.07 0.22 1.17 -0.75 4.39 4.96 1bh3A1 THR 38 HB 0.08 -0.04 -0.02 -0.04 4.32 4.31 1bh3A1 THR 38 HG23 0.18 -0.03 -0.19 -0.04 1.22 1.13 1bh3A1 THR 39 H 0.04 0.74 0.33 -0.55 8.28 8.84 1bh3A1 THR 39 HA 0.05 0.21 0.96 -0.75 4.39 4.85 1bh3A1 THR 39 HB 0.13 -0.10 0.21 -0.04 4.32 4.52 1bh3A1 THR 39 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1bh3A1 GLU 40 H 0.07 0.19 0.14 -0.55 8.60 8.45 1bh3A1 GLU 40 HA 0.10 0.08 0.72 -0.75 4.29 4.44 1bh3A1 GLU 40 HB2 0.06 0.01 0.10 -0.04 2.09 2.22 1bh3A1 GLU 40 HB3 0.07 0.03 0.05 -0.04 1.99 2.09 1bh3A1 GLU 40 HG2 0.08 0.00 -0.04 -0.04 2.34 2.35 1bh3A1 GLU 40 HG3 0.08 -0.03 -0.14 -0.04 2.34 2.21 1bh3A1 THR 41 H 0.09 0.24 0.20 -0.55 8.28 8.26 1bh3A1 THR 41 HA 0.07 0.28 0.98 -0.75 4.39 4.97 1bh3A1 THR 41 HB 0.08 -0.12 0.20 -0.04 4.32 4.43 1bh3A1 THR 41 HG23 0.20 0.06 -0.11 -0.04 1.22 1.33 1bh3A1 ASP 42 H 0.05 0.21 0.17 -0.55 8.40 8.29 1bh3A1 ASP 42 HA 0.05 0.16 0.52 -0.75 4.63 4.60 1bh3A1 ASP 42 HB2 0.03 0.04 0.17 -0.04 2.71 2.92 1bh3A1 ASP 42 HB3 0.03 0.03 0.11 -0.04 2.70 2.83 1bh3A1 GLN 43 H 0.06 0.02 -0.28 -0.55 8.47 7.73 1bh3A1 GLN 43 HA 0.05 0.17 0.52 -0.75 4.36 4.35 1bh3A1 GLN 43 HB2 0.03 -0.06 -0.03 -0.04 2.15 2.05 1bh3A1 GLN 43 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1bh3A1 GLN 43 HG2 0.04 -0.12 0.05 -0.04 2.40 2.32 1bh3A1 GLN 43 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1bh3A1 GLN 43 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1bh3A1 GLN 43 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 1bh3A1 GLY 44 H 0.08 0.37 -0.44 -0.55 8.43 7.90 1bh3A1 GLY 44 HA2 0.10 0.04 0.30 -0.51 4.01 3.94 1bh3A1 GLY 44 HA3 0.18 0.10 0.45 -0.51 4.01 4.24 1bh3A1 VAL 45 H 0.08 -0.05 -0.30 -0.55 8.24 7.42 1bh3A1 VAL 45 HA 0.09 0.34 1.03 -0.75 4.13 4.84 1bh3A1 VAL 45 HB 0.02 -0.10 0.07 -0.04 2.12 2.07 1bh3A1 VAL 45 HG13 -0.45 0.01 -0.14 -0.04 0.97 0.35 1bh3A1 VAL 45 HG23 -0.24 0.01 -0.08 -0.04 0.95 0.59 1bh3A1 THR 46 H -0.03 0.60 0.32 -0.55 8.28 8.62 1bh3A1 THR 46 HA 0.06 0.22 0.98 -0.75 4.39 4.89 1bh3A1 THR 46 HB 0.12 -0.07 0.13 -0.04 4.32 4.46 1bh3A1 THR 46 HG23 0.15 0.01 -0.19 -0.04 1.22 1.14 1bh3A1 PHE 47 H 0.18 0.72 0.39 -0.55 8.34 9.07 1bh3A1 PHE 47 HA -0.14 0.25 1.12 -0.75 4.62 5.10 1bh3A1 PHE 47 HB2 -0.08 -0.02 0.18 -0.04 3.15 3.19 1bh3A1 PHE 47 HB3 -0.12 0.03 0.10 -0.04 3.06 3.03 1bh3A1 PHE 47 HD2 -0.03 0.09 -0.00 -0.04 7.28 7.30 1bh3A1 PHE 47 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 1bh3A1 PHE 47 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 1bh3A1 GLY 48 H -0.75 0.64 0.43 -0.55 8.43 8.21 1bh3A1 GLY 48 HA2 -0.52 0.33 0.95 -0.51 4.01 4.26 1bh3A1 GLY 48 HA3 -1.79 -0.04 0.36 -0.51 4.01 2.03 1bh3A1 ALA 49 H -0.50 0.69 0.48 -0.55 8.40 8.53 1bh3A1 ALA 49 HA -0.40 0.27 1.14 -0.75 4.34 4.59 1bh3A1 ALA 49 HB3 -0.18 -0.02 0.09 -0.04 1.41 1.27 1bh3A1 LYS 50 H -0.08 0.56 0.46 -0.55 8.42 8.80 1bh3A1 LYS 50 HA 0.09 0.38 1.12 -0.75 4.32 5.15 1bh3A1 LYS 50 HB2 0.23 0.04 0.08 -0.04 1.87 2.18 1bh3A1 LYS 50 HB3 0.56 -0.08 -0.22 -0.04 1.79 2.01 1bh3A1 LYS 50 HG2 0.20 -0.03 -0.10 -0.04 1.46 1.49 1bh3A1 LYS 50 HG3 0.17 0.01 -0.43 -0.04 1.46 1.17 1bh3A1 LYS 50 HD2 0.04 -0.01 -0.18 -0.04 1.69 1.50 1bh3A1 LYS 50 HD3 0.07 -0.00 -0.14 -0.04 1.68 1.56 1bh3A1 LYS 50 HE2 -0.14 -0.02 -0.15 -0.04 2.99 2.63 1bh3A1 LYS 50 HE3 -0.30 0.02 -0.16 -0.04 2.99 2.51 1bh3A1 LEU 51 H 0.07 0.69 0.44 -0.55 8.37 9.03 1bh3A1 LEU 51 HA 0.06 0.14 0.78 -0.75 4.35 4.58 1bh3A1 LEU 51 HB2 0.01 0.00 -0.14 -0.04 1.64 1.48 1bh3A1 LEU 51 HB3 0.04 -0.02 0.03 -0.04 1.64 1.64 1bh3A1 LEU 51 HG 0.04 -0.01 -0.06 -0.04 1.64 1.58 1bh3A1 LEU 51 HD13 0.02 0.04 -0.08 -0.04 0.93 0.87 1bh3A1 LEU 51 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1bh3A1 ARG 52 H 0.08 0.16 0.18 -0.55 8.46 8.33 1bh3A1 ARG 52 HA 0.07 0.32 1.22 -0.75 4.34 5.20 1bh3A1 ARG 52 HB2 0.18 -0.04 -0.10 -0.04 1.90 1.90 1bh3A1 ARG 52 HB3 0.12 0.04 0.09 -0.04 1.80 2.00 1bh3A1 ARG 52 HG2 0.04 0.04 -0.34 -0.04 1.67 1.37 1bh3A1 ARG 52 HG3 0.04 0.04 -0.09 -0.04 1.67 1.62 1bh3A1 ARG 52 HD2 0.17 -0.02 -0.04 -0.04 3.22 3.28 1bh3A1 ARG 52 HD3 0.04 -0.03 -0.09 -0.04 3.22 3.09 1bh3A1 MET 53 H 0.05 0.75 0.33 -0.55 8.47 9.06 1bh3A1 MET 53 HA 0.07 0.34 1.05 -0.75 4.52 5.23 1bh3A1 MET 53 HB2 0.06 -0.05 0.17 -0.04 2.15 2.29 1bh3A1 MET 53 HB3 0.07 0.00 -0.02 -0.04 2.03 2.04 1bh3A1 MET 53 HG2 0.05 0.04 -0.27 -0.04 2.63 2.41 1bh3A1 MET 53 HG3 0.05 -0.06 -0.30 -0.04 2.56 2.20 1bh3A1 MET 53 HE3 0.04 -0.02 -0.21 -0.04 2.10 1.87 1bh3A1 GLN 54 H 0.07 0.33 0.21 -0.55 8.47 8.53 1bh3A1 GLN 54 HA 0.05 0.34 1.10 -0.75 4.36 5.10 1bh3A1 GLN 54 HB2 -0.01 -0.04 -0.03 -0.04 2.15 2.02 1bh3A1 GLN 54 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1bh3A1 GLN 54 HG2 -0.04 -0.04 -0.27 -0.04 2.40 2.01 1bh3A1 GLN 54 HG3 -0.06 0.08 -0.00 -0.04 2.39 2.36 1bh3A1 GLN 54 HE21 -0.06 -0.02 -0.12 -0.04 6.97 6.73 1bh3A1 GLN 54 HE22 -0.09 -0.01 -0.17 -0.04 7.69 7.37 1bh3A1 TRP 55 H 0.22 0.70 0.36 -0.55 7.97 8.70 1bh3A1 TRP 55 HA 0.02 0.19 0.96 -0.75 4.62 5.03 1bh3A1 TRP 55 HB2 0.03 0.01 -0.04 -0.04 3.23 3.19 1bh3A1 TRP 55 HB3 0.02 -0.07 0.10 -0.04 3.23 3.24 1bh3A1 TRP 55 HD1 0.04 0.23 -0.11 -0.04 7.22 7.34 1bh3A1 TRP 55 HE1 0.03 -0.05 -0.09 -0.04 10.20 10.05 1bh3A1 TRP 55 HE3 0.04 -0.12 -0.29 -0.04 7.59 7.18 1bh3A1 TRP 55 HZ2 0.02 -0.04 -0.04 -0.04 7.44 7.34 1bh3A1 TRP 55 HZ3 0.06 -0.04 -0.24 -0.04 7.13 6.87 1bh3A1 TRP 55 HH2 0.03 -0.00 -0.05 -0.04 7.19 7.12 1bh3A1 ASP 56 H -0.78 0.22 0.17 -0.55 8.40 7.47 1bh3A1 ASP 56 HA -0.63 0.30 0.96 -0.75 4.63 4.51 1bh3A1 ASP 56 HB2 -0.38 -0.05 0.04 -0.04 2.71 2.28 1bh3A1 ASP 56 HB3 -0.36 0.08 0.09 -0.04 2.70 2.48 1bh3A1 ASP 57 H -0.65 0.37 0.29 -0.55 8.40 7.86 1bh3A1 ASP 57 HA -0.64 0.02 0.49 -0.75 4.63 3.75 1bh3A1 ASP 57 HB2 0.01 0.05 0.17 -0.04 2.71 2.90 1bh3A1 ASP 57 HB3 -0.04 -0.02 0.25 -0.04 2.70 2.84 1bh3A1 GLY 58 H -0.03 0.13 0.21 -0.55 8.43 8.20 1bh3A1 GLY 58 HA2 -0.05 -0.01 0.35 -0.51 4.01 3.79 1bh3A1 GLY 58 HA3 -0.12 0.15 0.59 -0.51 4.01 4.12 1bh3A1 ASP 59 H -0.34 0.44 -0.20 -0.55 8.40 7.75 1bh3A1 ASP 59 HA -0.15 0.01 0.43 -0.75 4.63 4.16 1bh3A1 ASP 59 HB2 -0.18 0.01 0.17 -0.04 2.71 2.67 1bh3A1 ASP 59 HB3 0.03 0.10 0.02 -0.04 2.70 2.81 1bh3A1 ALA 60 H -0.10 0.09 0.22 -0.55 8.40 8.06 1bh3A1 ALA 60 HA -0.26 0.03 0.39 -0.75 4.34 3.75 1bh3A1 ALA 60 HB3 -0.48 0.01 0.11 -0.04 1.41 1.01 1bh3A1 PHE 61 H -0.25 0.14 0.18 -0.55 8.34 7.86 1bh3A1 PHE 61 HA 0.05 0.02 0.32 -0.75 4.62 4.25 1bh3A1 PHE 61 HB2 0.07 0.13 0.11 -0.04 3.15 3.42 1bh3A1 PHE 61 HB3 0.04 0.01 0.13 -0.04 3.06 3.19 1bh3A1 PHE 61 HD2 0.05 0.08 -0.10 -0.04 7.28 7.27 1bh3A1 PHE 61 HE2 0.05 -0.00 -0.03 -0.04 7.38 7.35 1bh3A1 PHE 61 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1bh3A1 ALA 62 H 0.16 0.40 -0.33 -0.55 8.40 8.09 1bh3A1 ALA 62 HA 0.36 0.02 0.25 -0.75 4.34 4.21 1bh3A1 ALA 62 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 1bh3A1 GLY 63 H 0.30 0.26 -0.21 -0.55 8.43 8.24 1bh3A1 GLY 63 HA2 0.11 0.16 0.80 -0.51 4.01 4.57 1bh3A1 GLY 63 HA3 0.15 0.02 0.18 -0.51 4.01 3.85 1bh3A1 THR 64 H 0.10 0.25 0.15 -0.55 8.28 8.24 1bh3A1 THR 64 HA 0.24 0.18 0.82 -0.75 4.39 4.88 1bh3A1 THR 64 HB 0.08 -0.02 -0.00 -0.04 4.32 4.34 1bh3A1 THR 64 HG23 0.16 0.06 -0.26 -0.04 1.22 1.13 1bh3A1 ALA 65 H 0.17 0.23 0.23 -0.55 8.40 8.48 1bh3A1 ALA 65 HA 0.04 0.16 0.78 -0.75 4.34 4.56 1bh3A1 ALA 65 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 1bh3A1 GLY 66 H 0.03 0.08 0.19 -0.55 8.43 8.18 1bh3A1 GLY 66 HA2 0.05 0.38 0.91 -0.51 4.01 4.84 1bh3A1 GLY 66 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 1bh3A1 ASN 67 H 0.03 0.21 0.22 -0.55 8.53 8.44 1bh3A1 ASN 67 HA 0.03 0.03 0.47 -0.75 4.76 4.54 1bh3A1 ASN 67 HB2 -0.12 -0.03 0.00 -0.04 2.88 2.69 1bh3A1 ASN 67 HB3 -0.05 0.10 -0.34 -0.04 2.79 2.47 1bh3A1 ASN 67 HD21 0.05 -0.15 -0.02 -0.04 7.03 6.88 1bh3A1 ASN 67 HD22 -0.37 0.50 0.16 -0.04 7.74 7.99 1bh3A1 ALA 68 H -0.08 0.18 0.11 -0.55 8.40 8.07 1bh3A1 ALA 68 HA 0.02 0.11 0.72 -0.75 4.34 4.44 1bh3A1 ALA 68 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1bh3A1 ALA 69 H 0.03 0.08 0.20 -0.55 8.40 8.16 1bh3A1 ALA 69 HA -0.05 0.24 0.50 -0.75 4.34 4.28 1bh3A1 ALA 69 HB3 -0.26 -0.01 0.09 -0.04 1.41 1.19 1bh3A1 GLN 70 H -0.17 0.43 0.44 -0.55 8.47 8.62 1bh3A1 GLN 70 HA 0.11 0.13 0.96 -0.75 4.36 4.80 1bh3A1 GLN 70 HB2 0.30 0.18 0.01 -0.04 2.15 2.61 1bh3A1 GLN 70 HB3 0.23 -0.09 0.10 -0.04 2.02 2.22 1bh3A1 GLN 70 HG2 0.38 0.03 -0.26 -0.04 2.40 2.51 1bh3A1 GLN 70 HG3 0.25 -0.03 -0.20 -0.04 2.39 2.37 1bh3A1 GLN 70 HE21 -0.15 -0.08 -0.12 -0.04 6.97 6.58 1bh3A1 GLN 70 HE22 0.23 0.41 0.04 -0.04 7.69 8.32 1bh3A1 PHE 71 H 0.32 0.62 0.41 -0.55 8.34 9.14 1bh3A1 PHE 71 HA -0.00 0.29 1.20 -0.75 4.62 5.35 1bh3A1 PHE 71 HB2 0.10 -0.07 0.09 -0.04 3.15 3.22 1bh3A1 PHE 71 HB3 0.02 0.06 0.13 -0.04 3.06 3.23 1bh3A1 PHE 71 HD2 0.03 0.09 -0.02 -0.04 7.28 7.34 1bh3A1 PHE 71 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 1bh3A1 PHE 71 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1bh3A1 TRP 72 H -0.21 0.66 0.46 -0.55 7.97 8.34 1bh3A1 TRP 72 HA 0.13 0.31 1.04 -0.75 4.62 5.34 1bh3A1 TRP 72 HB2 0.06 0.04 -0.02 -0.04 3.23 3.26 1bh3A1 TRP 72 HB3 0.08 -0.04 -0.26 -0.04 3.23 2.97 1bh3A1 TRP 72 HD1 0.01 -0.00 -0.44 -0.04 7.22 6.74 1bh3A1 TRP 72 HE1 0.02 0.00 -0.25 -0.04 10.20 9.93 1bh3A1 TRP 72 HE3 0.04 -0.04 -0.45 -0.04 7.59 7.09 1bh3A1 TRP 72 HZ2 0.03 0.02 -0.15 -0.04 7.44 7.30 1bh3A1 TRP 72 HZ3 -0.02 0.00 -0.34 -0.04 7.13 6.74 1bh3A1 TRP 72 HH2 0.01 0.04 -0.19 -0.04 7.19 7.00 1bh3A1 THR 73 H 0.28 0.60 0.40 -0.55 8.28 9.01 1bh3A1 THR 73 HA -0.22 0.31 1.04 -0.75 4.39 4.77 1bh3A1 THR 73 HB 0.00 -0.06 0.17 -0.04 4.32 4.39 1bh3A1 THR 73 HG23 -0.58 0.01 -0.01 -0.04 1.22 0.60 1bh3A1 SER 74 H 0.00 0.63 0.38 -0.55 8.46 8.93 1bh3A1 SER 74 HA 0.11 0.37 1.28 -0.75 4.49 5.50 1bh3A1 SER 74 HB2 0.14 -0.06 0.06 -0.04 3.95 4.05 1bh3A1 SER 74 HB3 0.09 -0.04 -0.10 -0.04 3.93 3.84 1bh3A1 TYR 75 H 0.11 0.72 0.24 -0.55 8.29 8.81 1bh3A1 TYR 75 HA -0.00 0.21 0.87 -0.75 4.56 4.88 1bh3A1 TYR 75 HB2 -0.04 0.03 -0.15 -0.04 3.06 2.86 1bh3A1 TYR 75 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.97 1bh3A1 TYR 75 HD2 -0.01 0.12 -0.07 -0.04 7.15 7.15 1bh3A1 TYR 75 HE2 0.01 0.07 0.00 -0.04 6.85 6.88 1bh3A1 ASN 76 H -0.23 0.23 0.19 -0.55 8.53 8.17 1bh3A1 ASN 76 HA -0.20 0.05 0.41 -0.75 4.76 4.27 1bh3A1 ASN 76 HB2 -0.87 -0.01 -0.59 -0.04 2.88 1.37 1bh3A1 ASN 76 HB3 -0.22 0.03 0.25 -0.04 2.79 2.82 1bh3A1 ASN 76 HD21 -0.12 0.00 0.04 -0.04 7.03 6.92 1bh3A1 ASN 76 HD22 -0.10 0.01 0.09 -0.04 7.74 7.69 1bh3A1 GLY 77 H -0.01 0.07 -0.04 -0.55 8.43 7.90 1bh3A1 GLY 77 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 1bh3A1 GLY 77 HA3 0.11 0.15 0.49 -0.51 4.01 4.26 1bh3A1 VAL 78 H 0.03 0.43 -0.45 -0.55 8.24 7.71 1bh3A1 VAL 78 HA 0.11 0.30 1.12 -0.75 4.13 4.91 1bh3A1 VAL 78 HB 0.03 0.03 0.14 -0.04 2.12 2.28 1bh3A1 VAL 78 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1bh3A1 VAL 78 HG23 -0.25 0.03 -0.01 -0.04 0.95 0.68 1bh3A1 THR 79 H 0.06 0.62 0.33 -0.55 8.28 8.74 1bh3A1 THR 79 HA 0.10 0.31 1.19 -0.75 4.39 5.23 1bh3A1 THR 79 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 1bh3A1 THR 79 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.93 1bh3A1 VAL 80 H 0.13 0.74 0.43 -0.55 8.24 8.99 1bh3A1 VAL 80 HA 0.11 0.30 1.22 -0.75 4.13 5.01 1bh3A1 VAL 80 HB 0.10 -0.04 0.22 -0.04 2.12 2.36 1bh3A1 VAL 80 HG13 0.10 0.01 0.01 -0.04 0.97 1.05 1bh3A1 VAL 80 HG23 0.06 -0.00 -0.03 -0.04 0.95 0.93 1bh3A1 SER 81 H 0.15 0.66 0.42 -0.55 8.46 9.15 1bh3A1 SER 81 HA 0.30 0.34 1.38 -0.75 4.49 5.76 1bh3A1 SER 81 HB2 0.25 0.01 0.03 -0.04 3.95 4.21 1bh3A1 SER 81 HB3 0.28 -0.01 -0.06 -0.04 3.93 4.09 1bh3A1 VAL 82 H 0.31 0.69 0.42 -0.55 8.24 9.12 1bh3A1 VAL 82 HA 0.19 0.29 1.05 -0.75 4.13 4.90 1bh3A1 VAL 82 HB 0.25 -0.04 0.06 -0.04 2.12 2.36 1bh3A1 VAL 82 HG13 0.13 0.02 0.02 -0.04 0.97 1.10 1bh3A1 VAL 82 HG23 0.13 -0.00 -0.19 -0.04 0.95 0.85 1bh3A1 GLY 83 H 0.17 0.53 0.34 -0.55 8.43 8.92 1bh3A1 GLY 83 HA2 0.18 0.04 0.46 -0.51 4.01 4.18 1bh3A1 GLY 83 HA3 0.28 0.22 0.82 -0.51 4.01 4.81 1bh3A1 ASN 84 H 0.17 0.66 0.25 -0.55 8.53 9.07 1bh3A1 ASN 84 HA 0.24 0.04 0.59 -0.75 4.76 4.87 1bh3A1 ASN 84 HB2 0.04 -0.01 -0.02 -0.04 2.88 2.85 1bh3A1 ASN 84 HB3 0.11 0.10 -0.04 -0.04 2.79 2.92 1bh3A1 ASN 84 HD21 -0.66 0.34 0.17 -0.04 7.03 6.84 1bh3A1 ASN 84 HD22 -0.22 0.38 0.15 -0.04 7.74 8.01 1bh3A1 VAL 85 H 0.21 0.22 -0.16 -0.55 8.24 7.97 1bh3A1 VAL 85 HA 0.23 0.15 0.45 -0.75 4.13 4.21 1bh3A1 VAL 85 HB 0.16 0.07 -0.17 -0.04 2.12 2.14 1bh3A1 VAL 85 HG13 0.18 0.02 -0.60 -0.04 0.97 0.53 1bh3A1 VAL 85 HG23 0.13 -0.01 -0.38 -0.04 0.95 0.65 1bh3A1 ASP 86 H 0.12 0.16 -0.02 -0.55 8.40 8.12 1bh3A1 ASP 86 HA 0.16 -0.03 0.62 -0.75 4.63 4.63 1bh3A1 ASP 86 HB2 0.04 -0.00 -0.01 -0.04 2.71 2.69 1bh3A1 ASP 86 HB3 0.05 0.08 -0.17 -0.04 2.70 2.61 1bh3A1 THR 87 H 0.16 0.08 -0.03 -0.55 8.28 7.94 1bh3A1 THR 87 HA 0.12 0.23 0.57 -0.75 4.39 4.56 1bh3A1 THR 87 HB 0.16 -0.09 -0.08 -0.04 4.32 4.26 1bh3A1 THR 87 HG23 0.22 0.02 -0.39 -0.04 1.22 1.03 1bh3A1 ALA 88 H 0.06 0.17 -0.06 -0.55 8.40 8.03 1bh3A1 ALA 88 HA -0.04 0.12 0.22 -0.75 4.34 3.88 1bh3A1 ALA 88 HB3 0.04 0.01 -0.25 -0.04 1.41 1.17 1bh3A1 PHE 89 H 0.12 0.08 -0.24 -0.55 8.34 7.75 1bh3A1 PHE 89 HA -0.18 0.08 0.03 -0.75 4.62 3.79 1bh3A1 PHE 89 HB2 -0.25 -0.06 -0.07 -0.04 3.15 2.72 1bh3A1 PHE 89 HB3 -0.52 0.06 -0.20 -0.04 3.06 2.36 1bh3A1 PHE 89 HD2 -1.11 -0.01 -0.29 -0.04 7.28 5.84 1bh3A1 PHE 89 HE2 -0.29 -0.01 -0.30 -0.04 7.38 6.74 1bh3A1 PHE 89 HZ -0.01 0.06 -0.21 -0.04 7.32 7.12 1bh3A1 ASP 90 H 0.10 -0.03 -0.58 -0.55 8.40 7.35 1bh3A1 ASP 90 HA 0.14 0.18 0.56 -0.75 4.63 4.76 1bh3A1 ASP 90 HB2 0.46 0.03 -0.05 -0.04 2.71 3.11 1bh3A1 ASP 90 HB3 0.20 -0.11 -0.01 -0.04 2.70 2.73 1bh3A1 SER 91 H -0.14 0.28 -0.32 -0.55 8.46 7.73 1bh3A1 SER 91 HA -0.08 0.23 0.80 -0.75 4.49 4.68 1bh3A1 SER 91 HB2 -0.43 -0.02 -0.18 -0.04 3.95 3.27 1bh3A1 SER 91 HB3 -0.15 -0.04 -0.13 -0.04 3.93 3.56 1bh3A1 VAL 92 H -0.41 0.27 -0.17 -0.55 8.24 7.38 1bh3A1 VAL 92 HA -0.56 -0.02 0.24 -0.75 4.13 3.03 1bh3A1 VAL 92 HB -0.00 0.18 -0.33 -0.04 2.12 1.93 1bh3A1 VAL 92 HG13 0.04 -0.04 -0.11 -0.04 0.97 0.82 1bh3A1 VAL 92 HG23 -0.28 0.00 -0.18 -0.04 0.95 0.45 1bh3A1 ALA 93 H 0.04 0.04 0.08 -0.55 8.40 8.01 1bh3A1 ALA 93 HA -0.02 0.13 0.22 -0.75 4.34 3.92 1bh3A1 ALA 93 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1bh3A1 LEU 94 H 0.01 0.18 0.00 -0.55 8.37 8.01 1bh3A1 LEU 94 HA 0.05 0.04 0.23 -0.75 4.35 3.92 1bh3A1 LEU 94 HB2 0.29 0.22 -0.20 -0.04 1.64 1.91 1bh3A1 LEU 94 HB3 0.23 0.00 -0.17 -0.04 1.64 1.66 1bh3A1 LEU 94 HG 0.10 -0.06 -0.53 -0.04 1.64 1.10 1bh3A1 LEU 94 HD13 0.11 -0.01 -0.50 -0.04 0.93 0.49 1bh3A1 LEU 94 HD23 0.10 0.01 -0.16 -0.04 0.89 0.81 1bh3A1 THR 95 H -0.25 0.44 -0.73 -0.55 8.28 7.18 1bh3A1 THR 95 HA -0.52 0.04 0.19 -0.75 4.39 3.35 1bh3A1 THR 95 HB -1.27 0.05 -0.11 -0.04 4.32 2.94 1bh3A1 THR 95 HG23 -1.08 0.07 -0.26 -0.04 1.22 -0.09 1bh3A1 TYR 96 H -0.19 0.07 -0.50 -0.55 8.29 7.11 1bh3A1 TYR 96 HA -0.17 0.20 0.84 -0.75 4.56 4.68 1bh3A1 TYR 96 HB2 -0.12 0.01 -0.16 -0.04 3.06 2.74 1bh3A1 TYR 96 HB3 -0.13 0.02 0.00 -0.04 2.98 2.83 1bh3A1 TYR 96 HD2 -0.12 0.00 -0.12 -0.04 7.15 6.88 1bh3A1 TYR 96 HE2 -0.03 0.13 -0.07 -0.04 6.85 6.83 1bh3A1 ASP 97 H -0.19 0.45 -0.37 -0.55 8.40 7.75 1bh3A1 ASP 97 HA -0.13 0.15 0.27 -0.75 4.63 4.16 1bh3A1 ASP 97 HB2 -0.27 0.12 -0.01 -0.04 2.71 2.51 1bh3A1 ASP 97 HB3 -0.14 0.04 -0.01 -0.04 2.70 2.55 1bh3A1 SER 98 H -0.35 0.08 -0.65 -0.55 8.46 6.99 1bh3A1 SER 98 HA -0.24 0.21 0.53 -0.75 4.49 4.23 1bh3A1 SER 98 HB2 -0.12 -0.02 -0.10 -0.04 3.95 3.67 1bh3A1 SER 98 HB3 -0.29 -0.01 -0.21 -0.04 3.93 3.39 1bh3A1 GLU 99 H -0.14 0.33 -0.44 -0.55 8.60 7.79 1bh3A1 GLU 99 HA -0.12 0.04 -0.11 -0.75 4.29 3.34 1bh3A1 GLU 99 HB2 -0.08 0.10 -0.13 -0.04 2.09 1.94 1bh3A1 GLU 99 HB3 -0.10 -0.08 -0.45 -0.04 1.99 1.32 1bh3A1 GLU 99 HG2 -0.13 -0.15 -0.43 -0.04 2.34 1.59 1bh3A1 GLU 99 HG3 -0.07 -0.12 -0.17 -0.04 2.34 1.94 1bh3A1 MET 100 H -0.04 0.55 0.13 -0.55 8.47 8.57 1bh3A1 MET 100 HA 0.01 0.16 0.53 -0.75 4.52 4.47 1bh3A1 MET 100 HB2 0.07 -0.14 -0.05 -0.04 2.15 1.99 1bh3A1 MET 100 HB3 0.10 0.15 -0.24 -0.04 2.03 1.99 1bh3A1 MET 100 HG2 0.16 0.15 -0.16 -0.04 2.63 2.74 1bh3A1 MET 100 HG3 0.08 -0.06 -0.26 -0.04 2.56 2.28 1bh3A1 MET 100 HE3 0.24 0.09 -0.40 -0.04 2.10 1.99 1bh3A1 GLY 101 H 0.04 0.17 -0.04 -0.55 8.43 8.06 1bh3A1 GLY 101 HA2 0.07 0.05 -0.01 -0.51 4.01 3.60 1bh3A1 GLY 101 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1bh3A1 TYR 102 H 0.23 0.16 -0.15 -0.55 8.29 7.98 1bh3A1 TYR 102 HA -0.05 0.16 0.26 -0.75 4.56 4.17 1bh3A1 TYR 102 HB2 -0.06 0.05 -0.15 -0.04 3.06 2.86 1bh3A1 TYR 102 HB3 -0.03 0.11 0.03 -0.04 2.98 3.05 1bh3A1 TYR 102 HD2 -0.02 -0.03 -0.21 -0.04 7.15 6.84 1bh3A1 TYR 102 HE2 0.03 0.10 -0.29 -0.04 6.85 6.65 1bh3A1 GLU 103 H -0.30 0.01 -0.50 -0.55 8.60 7.27 1bh3A1 GLU 103 HA -0.32 0.25 0.68 -0.75 4.29 4.14 1bh3A1 GLU 103 HB2 -0.31 -0.04 -0.15 -0.04 2.09 1.55 1bh3A1 GLU 103 HB3 -0.28 0.05 -0.04 -0.04 1.99 1.68 1bh3A1 GLU 103 HG2 -0.82 0.10 -0.36 -0.04 2.34 1.21 1bh3A1 GLU 103 HG3 -1.21 -0.11 -0.29 -0.04 2.34 0.68 1bh3A1 ALA 104 H -0.13 0.35 -0.71 -0.55 8.40 7.36 1bh3A1 ALA 104 HA -0.10 0.08 -0.04 -0.75 4.34 3.52 1bh3A1 ALA 104 HB3 -0.14 0.02 -0.22 -0.04 1.41 1.03 1bh3A1 SER 105 H -0.12 0.41 -0.07 -0.55 8.46 8.13 1bh3A1 SER 105 HA -0.18 0.25 0.81 -0.75 4.49 4.62 1bh3A1 SER 105 HB2 -0.26 -0.05 -0.11 -0.04 3.95 3.50 1bh3A1 SER 105 HB3 -0.19 0.10 -0.25 -0.04 3.93 3.54 1bh3A1 SER 106 H -0.24 0.31 0.00 -0.55 8.46 7.99 1bh3A1 SER 106 HA -0.20 0.09 0.26 -0.75 4.49 3.89 1bh3A1 SER 106 HB2 -0.28 0.24 -0.45 -0.04 3.95 3.42 1bh3A1 SER 106 HB3 -0.25 0.01 -0.28 -0.04 3.93 3.37 1bh3A1 PHE 107 H 0.01 0.20 -0.05 -0.55 8.34 7.95 1bh3A1 PHE 107 HA -0.02 0.14 0.39 -0.75 4.62 4.38 1bh3A1 PHE 107 HB2 -0.05 0.03 -0.04 -0.04 3.15 3.05 1bh3A1 PHE 107 HB3 -0.53 0.02 0.02 -0.04 3.06 2.53 1bh3A1 PHE 107 HD2 -0.03 0.08 -0.10 -0.04 7.28 7.18 1bh3A1 PHE 107 HE2 -0.06 0.05 -0.23 -0.04 7.38 7.09 1bh3A1 PHE 107 HZ -0.07 0.04 -0.17 -0.04 7.32 7.08 1bh3A1 GLY 108 H -0.48 -0.03 -0.49 -0.55 8.43 6.89 1bh3A1 GLY 108 HA2 0.15 0.11 0.31 -0.51 4.01 4.06 1bh3A1 GLY 108 HA3 -0.21 -0.02 0.05 -0.51 4.01 3.32 1bh3A1 ASP 109 H -0.10 0.25 -0.64 -0.55 8.40 7.36 1bh3A1 ASP 109 HA -0.10 0.11 0.46 -0.75 4.63 4.34 1bh3A1 ASP 109 HB2 -0.04 0.13 -0.04 -0.04 2.71 2.72 1bh3A1 ASP 109 HB3 0.04 0.03 -0.10 -0.04 2.70 2.63 1bh3A1 ALA 110 H -0.43 0.11 0.02 -0.55 8.40 7.55 1bh3A1 ALA 110 HA -0.74 0.03 0.16 -0.75 4.34 3.04 1bh3A1 ALA 110 HB3 -0.58 -0.00 -0.07 -0.04 1.41 0.72 1bh3A1 GLN 111 H -0.19 0.10 -0.04 -0.55 8.47 7.80 1bh3A1 GLN 111 HA -0.02 0.22 0.61 -0.75 4.36 4.42 1bh3A1 GLN 111 HB2 -0.12 -0.04 0.09 -0.04 2.15 2.04 1bh3A1 GLN 111 HB3 -0.06 -0.07 0.16 -0.04 2.02 2.02 1bh3A1 GLN 111 HG2 -0.01 0.11 -0.07 -0.04 2.40 2.40 1bh3A1 GLN 111 HG3 -0.17 -0.06 -0.01 -0.04 2.39 2.10 1bh3A1 GLN 111 HE21 0.17 -0.16 -0.10 -0.04 6.97 6.84 1bh3A1 GLN 111 HE22 0.12 0.59 -0.19 -0.04 7.69 8.16 1bh3A1 SER 112 H 0.05 0.21 -0.47 -0.55 8.46 7.71 1bh3A1 SER 112 HA -0.05 0.18 0.81 -0.75 4.49 4.68 1bh3A1 SER 112 HB2 -0.06 0.03 -0.02 -0.04 3.95 3.85 1bh3A1 SER 112 HB3 -0.07 -0.03 -0.03 -0.04 3.93 3.75 1bh3A1 SER 113 H -0.06 0.17 0.07 -0.55 8.46 8.09 1bh3A1 SER 113 HA -0.24 0.19 0.74 -0.75 4.49 4.43 1bh3A1 SER 113 HB2 -0.12 -0.01 0.03 -0.04 3.95 3.81 1bh3A1 SER 113 HB3 -0.17 0.03 -0.14 -0.04 3.93 3.62 1bh3A1 PHE 114 H -0.55 0.39 0.07 -0.55 8.34 7.69 1bh3A1 PHE 114 HA -0.33 -0.08 0.43 -0.75 4.62 3.89 1bh3A1 PHE 114 HB2 -0.20 -0.07 -0.01 -0.04 3.15 2.83 1bh3A1 PHE 114 HB3 -0.36 0.13 -0.28 -0.04 3.06 2.51 1bh3A1 PHE 114 HD2 -0.06 0.09 -0.53 -0.04 7.28 6.73 1bh3A1 PHE 114 HE2 0.12 0.01 -0.24 -0.04 7.38 7.23 1bh3A1 PHE 114 HZ 0.22 0.04 -0.18 -0.04 7.32 7.36 1bh3A1 PHE 115 H -0.06 -0.06 0.12 -0.55 8.34 7.79 1bh3A1 PHE 115 HA 0.04 0.16 0.53 -0.75 4.62 4.60 1bh3A1 PHE 115 HB2 0.11 -0.10 0.03 -0.04 3.15 3.15 1bh3A1 PHE 115 HB3 0.22 0.10 -0.06 -0.04 3.06 3.27 1bh3A1 PHE 115 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 1bh3A1 PHE 115 HE2 0.02 0.09 -0.08 -0.04 7.38 7.36 1bh3A1 PHE 115 HZ 0.05 0.14 -0.23 -0.04 7.32 7.25 1bh3A1 LYS 116 H 0.24 0.36 0.14 -0.55 8.42 8.60 1bh3A1 LYS 116 HA 0.26 -0.09 0.38 -0.75 4.32 4.11 1bh3A1 LYS 116 HB2 0.19 -0.03 0.03 -0.04 1.87 2.02 1bh3A1 LYS 116 HB3 0.28 0.08 -0.23 -0.04 1.79 1.88 1bh3A1 LYS 116 HG2 0.00 -0.07 -0.14 -0.04 1.46 1.21 1bh3A1 LYS 116 HG3 0.03 0.19 -0.26 -0.04 1.46 1.39 1bh3A1 LYS 116 HD2 0.06 -0.00 -0.12 -0.04 1.69 1.59 1bh3A1 LYS 116 HD3 -0.20 0.02 -0.16 -0.04 1.68 1.29 1bh3A1 LYS 116 HE2 -0.13 -0.03 -0.08 -0.04 2.99 2.71 1bh3A1 LYS 116 HE3 -0.06 0.03 -0.09 -0.04 2.99 2.83 1bh3A1 TYR 117 H 0.26 -0.01 0.07 -0.55 8.29 8.05 1bh3A1 TYR 117 HA 0.06 0.12 0.18 -0.75 4.56 4.17 1bh3A1 TYR 117 HB2 0.04 -0.06 -0.07 -0.04 3.06 2.93 1bh3A1 TYR 117 HB3 0.02 -0.03 -0.06 -0.04 2.98 2.87 1bh3A1 TYR 117 HD2 0.02 0.01 -0.37 -0.04 7.15 6.76 1bh3A1 TYR 117 HE2 0.02 0.04 -0.14 -0.04 6.85 6.72 1bh3A1 ASN 118 H -0.47 0.14 0.10 -0.55 8.53 7.75 1bh3A1 ASN 118 HA -0.22 0.10 0.67 -0.75 4.76 4.56 1bh3A1 ASN 118 HB2 -0.36 -0.02 0.20 -0.04 2.88 2.67 1bh3A1 ASN 118 HB3 -0.27 0.07 0.07 -0.04 2.79 2.61 1bh3A1 ASN 118 HD21 -1.10 -0.03 -0.01 -0.04 7.03 5.85 1bh3A1 ASN 118 HD22 -0.58 -0.00 0.04 -0.04 7.74 7.16 1bh3A1 SER 119 H -0.16 0.19 0.12 -0.55 8.46 8.06 1bh3A1 SER 119 HA -0.13 0.08 0.29 -0.75 4.49 3.98 1bh3A1 SER 119 HB2 -0.07 -0.00 0.02 -0.04 3.95 3.86 1bh3A1 SER 119 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.80 1bh3A1 LYS 120 H -0.17 0.09 -0.20 -0.55 8.42 7.57 1bh3A1 LYS 120 HA -0.03 0.24 0.83 -0.75 4.32 4.60 1bh3A1 LYS 120 HB2 -0.23 -0.01 -0.01 -0.04 1.87 1.59 1bh3A1 LYS 120 HB3 -0.23 -0.04 0.14 -0.04 1.79 1.62 1bh3A1 LYS 120 HG2 -0.04 0.14 -0.04 -0.04 1.46 1.48 1bh3A1 LYS 120 HG3 -0.10 -0.15 -0.45 -0.04 1.46 0.72 1bh3A1 LYS 120 HD2 -0.18 -0.04 -0.05 -0.04 1.69 1.38 1bh3A1 LYS 120 HD3 -0.16 0.01 0.02 -0.04 1.68 1.51 1bh3A1 LYS 120 HE2 -0.07 0.25 -0.17 -0.04 2.99 2.96 1bh3A1 LYS 120 HE3 -0.11 -0.04 -0.17 -0.04 2.99 2.63 1bh3A1 TYR 121 H 0.13 0.14 0.08 -0.55 8.29 8.09 1bh3A1 TYR 121 HA -0.06 0.08 0.46 -0.75 4.56 4.29 1bh3A1 TYR 121 HB2 -0.02 -0.01 0.06 -0.04 3.06 3.05 1bh3A1 TYR 121 HB3 -0.01 0.19 0.11 -0.04 2.98 3.23 1bh3A1 TYR 121 HD2 0.01 -0.00 -0.19 -0.04 7.15 6.93 1bh3A1 TYR 121 HE2 0.08 0.01 -0.04 -0.04 6.85 6.86 1bh3A1 ASP 122 H 0.11 0.22 0.06 -0.55 8.40 8.25 1bh3A1 ASP 122 HA -0.19 0.19 0.81 -0.75 4.63 4.69 1bh3A1 ASP 122 HB2 -0.13 0.18 -0.08 -0.04 2.71 2.64 1bh3A1 ASP 122 HB3 -0.05 -0.10 0.15 -0.04 2.70 2.66 1bh3A1 ALA 123 H 0.02 0.24 0.07 -0.55 8.40 8.19 1bh3A1 ALA 123 HA 0.21 0.12 0.32 -0.75 4.34 4.24 1bh3A1 ALA 123 HB3 0.22 0.03 0.07 -0.04 1.41 1.70 1bh3A1 SER 124 H 0.01 0.02 -0.25 -0.55 8.46 7.70 1bh3A1 SER 124 HA 0.02 0.16 0.44 -0.75 4.49 4.36 1bh3A1 SER 124 HB2 0.00 0.09 0.09 -0.04 3.95 4.10 1bh3A1 SER 124 HB3 -0.01 0.01 0.08 -0.04 3.93 3.98 1bh3A1 GLY 125 H 0.03 0.33 -0.29 -0.55 8.43 7.95 1bh3A1 GLY 125 HA2 0.02 0.02 0.29 -0.51 4.01 3.84 1bh3A1 GLY 125 HA3 0.02 0.22 0.56 -0.51 4.01 4.30 1bh3A1 ALA 126 H 0.00 -0.02 -0.32 -0.55 8.40 7.51 1bh3A1 ALA 126 HA 0.02 0.17 0.26 -0.75 4.34 4.03 1bh3A1 ALA 126 HB3 0.00 0.01 0.02 -0.04 1.41 1.41 1bh3A1 LEU 127 H -0.03 0.02 -0.19 -0.55 8.37 7.62 1bh3A1 LEU 127 HA -0.03 0.26 0.82 -0.75 4.35 4.64 1bh3A1 LEU 127 HB2 -0.11 -0.03 0.03 -0.04 1.64 1.49 1bh3A1 LEU 127 HB3 -0.24 0.05 0.15 -0.04 1.64 1.56 1bh3A1 LEU 127 HG -0.15 -0.12 -0.04 -0.04 1.64 1.29 1bh3A1 LEU 127 HD13 -0.28 0.01 -0.02 -0.04 0.93 0.59 1bh3A1 LEU 127 HD23 -0.52 0.04 -0.06 -0.04 0.89 0.30 1bh3A1 ASP 128 H 0.01 0.42 -0.32 -0.55 8.40 7.97 1bh3A1 ASP 128 HA 0.02 0.02 0.26 -0.75 4.63 4.18 1bh3A1 ASP 128 HB2 0.02 0.07 0.11 -0.04 2.71 2.88 1bh3A1 ASP 128 HB3 0.02 -0.00 0.02 -0.04 2.70 2.70 1bh3A1 ASN 129 H 0.05 0.17 -0.25 -0.55 8.53 7.95 1bh3A1 ASN 129 HA 0.05 0.26 0.94 -0.75 4.76 5.26 1bh3A1 ASN 129 HB2 0.03 0.05 0.07 -0.04 2.88 2.99 1bh3A1 ASN 129 HB3 0.03 -0.22 0.17 -0.04 2.79 2.73 1bh3A1 ASN 129 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 1bh3A1 ASN 129 HD22 0.03 0.03 -0.04 -0.04 7.74 7.71 1bh3A1 TYR 130 H 0.14 0.32 -0.28 -0.55 8.29 7.93 1bh3A1 TYR 130 HA -0.09 0.14 0.52 -0.75 4.56 4.37 1bh3A1 TYR 130 HB2 -0.13 0.07 0.19 -0.04 3.06 3.15 1bh3A1 TYR 130 HB3 -0.09 0.14 0.20 -0.04 2.98 3.20 1bh3A1 TYR 130 HD2 -0.26 0.04 -0.19 -0.04 7.15 6.70 1bh3A1 TYR 130 HE2 -0.80 -0.05 -0.08 -0.04 6.85 5.88 1bh3A1 ASN 131 H -0.31 0.60 0.33 -0.55 8.53 8.60 1bh3A1 ASN 131 HA 0.04 0.14 0.75 -0.75 4.76 4.94 1bh3A1 ASN 131 HB2 0.03 0.06 -0.18 -0.04 2.88 2.75 1bh3A1 ASN 131 HB3 -0.00 -0.06 0.10 -0.04 2.79 2.78 1bh3A1 ASN 131 HD21 0.09 -0.03 0.02 -0.04 7.03 7.07 1bh3A1 ASN 131 HD22 0.08 -0.04 -0.13 -0.04 7.74 7.61 1bh3A1 GLY 132 H 0.04 0.48 0.43 -0.55 8.43 8.83 1bh3A1 GLY 132 HA2 -0.06 0.21 1.20 -0.51 4.01 4.85 1bh3A1 GLY 132 HA3 -0.04 -0.05 0.42 -0.51 4.01 3.83 1bh3A1 ILE 133 H 0.19 0.66 0.47 -0.55 8.25 9.02 1bh3A1 ILE 133 HA 0.16 0.30 1.06 -0.75 4.18 4.95 1bh3A1 ILE 133 HB 0.22 -0.09 0.16 -0.04 1.89 2.13 1bh3A1 ILE 133 HG12 0.25 -0.09 -0.26 -0.04 1.49 1.35 1bh3A1 ILE 133 HG13 0.13 -0.01 -0.01 -0.04 1.21 1.27 1bh3A1 ILE 133 HG23 0.11 0.02 0.02 -0.04 0.93 1.03 1bh3A1 ILE 133 HD13 0.11 0.03 0.04 -0.04 0.88 1.02 1bh3A1 ALA 134 H 0.15 0.62 0.41 -0.55 8.40 9.02 1bh3A1 ALA 134 HA 0.14 0.22 1.06 -0.75 4.34 5.00 1bh3A1 ALA 134 HB3 0.13 -0.03 0.07 -0.04 1.41 1.54 1bh3A1 VAL 135 H 0.12 0.65 0.42 -0.55 8.24 8.87 1bh3A1 VAL 135 HA 0.09 0.38 1.10 -0.75 4.13 4.94 1bh3A1 VAL 135 HB 0.09 -0.07 0.16 -0.04 2.12 2.26 1bh3A1 VAL 135 HG13 0.05 0.01 -0.04 -0.04 0.97 0.94 1bh3A1 VAL 135 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.86 1bh3A1 THR 136 H 0.06 0.54 0.40 -0.55 8.28 8.72 1bh3A1 THR 136 HA -0.01 0.31 1.11 -0.75 4.39 5.04 1bh3A1 THR 136 HB -0.18 0.04 0.10 -0.04 4.32 4.25 1bh3A1 THR 136 HG23 0.12 -0.02 -0.11 -0.04 1.22 1.16 1bh3A1 TYR 137 H -0.08 0.52 0.29 -0.55 8.29 8.48 1bh3A1 TYR 137 HA -0.06 0.38 0.89 -0.75 4.56 5.02 1bh3A1 TYR 137 HB2 -0.02 0.02 -0.27 -0.04 3.06 2.75 1bh3A1 TYR 137 HB3 -0.05 -0.07 0.08 -0.04 2.98 2.90 1bh3A1 TYR 137 HD2 -0.02 0.12 -0.04 -0.04 7.15 7.17 1bh3A1 TYR 137 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 1bh3A1 SER 138 H -0.13 0.35 0.20 -0.55 8.46 8.34 1bh3A1 SER 138 HA -0.26 0.27 0.98 -0.75 4.49 4.73 1bh3A1 SER 138 HB2 -0.14 -0.07 0.32 -0.04 3.95 4.02 1bh3A1 SER 138 HB3 -0.13 0.14 0.16 -0.04 3.93 4.05 1bh3A1 ILE 139 H -0.48 0.18 -0.19 -0.55 8.25 7.21 1bh3A1 ILE 139 HA -0.43 0.10 0.72 -0.75 4.18 3.81 1bh3A1 ILE 139 HB -0.49 0.02 0.03 -0.04 1.89 1.41 1bh3A1 ILE 139 HG12 -0.06 -0.04 -0.09 -0.04 1.49 1.26 1bh3A1 ILE 139 HG13 -0.02 0.01 -0.05 -0.04 1.21 1.11 1bh3A1 ILE 139 HG23 -0.25 -0.01 -0.02 -0.04 0.93 0.61 1bh3A1 ILE 139 HD13 0.05 -0.00 -0.00 -0.04 0.88 0.88 1bh3A1 SER 140 H -0.11 0.19 0.13 -0.55 8.46 8.12 1bh3A1 SER 140 HA -0.02 0.03 0.36 -0.75 4.49 4.11 1bh3A1 SER 140 HB2 0.02 0.45 0.54 -0.04 3.95 4.92 1bh3A1 SER 140 HB3 0.07 -0.19 0.31 -0.04 3.93 4.08 1bh3A1 GLY 141 H 0.10 0.12 0.15 -0.55 8.43 8.26 1bh3A1 GLY 141 HA2 -0.04 0.13 0.44 -0.51 4.01 4.03 1bh3A1 GLY 141 HA3 -0.03 0.06 0.40 -0.51 4.01 3.93 1bh3A1 VAL 142 H 0.07 0.09 -0.79 -0.55 8.24 7.05 1bh3A1 VAL 142 HA 0.18 0.22 0.82 -0.75 4.13 4.60 1bh3A1 VAL 142 HB -0.02 0.27 0.13 -0.04 2.12 2.46 1bh3A1 VAL 142 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.94 1bh3A1 VAL 142 HG23 0.16 -0.06 0.06 -0.04 0.95 1.06 1bh3A1 ASN 143 H 0.05 0.61 0.41 -0.55 8.53 9.05 1bh3A1 ASN 143 HA -0.20 0.25 0.77 -0.75 4.76 4.83 1bh3A1 ASN 143 HB2 0.03 -0.14 0.15 -0.04 2.88 2.88 1bh3A1 ASN 143 HB3 -0.46 0.01 0.05 -0.04 2.79 2.36 1bh3A1 ASN 143 HD21 -0.02 0.02 -0.13 -0.04 7.03 6.87 1bh3A1 ASN 143 HD22 0.06 -0.11 -0.08 -0.04 7.74 7.57 1bh3A1 LEU 144 H -0.24 0.77 0.40 -0.55 8.37 8.75 1bh3A1 LEU 144 HA 0.00 0.24 1.21 -0.75 4.35 5.05 1bh3A1 LEU 144 HB2 0.05 -0.04 0.06 -0.04 1.64 1.67 1bh3A1 LEU 144 HB3 0.06 0.03 0.17 -0.04 1.64 1.85 1bh3A1 LEU 144 HG -0.04 0.04 -0.01 -0.04 1.64 1.58 1bh3A1 LEU 144 HD13 0.17 -0.00 -0.01 -0.04 0.93 1.04 1bh3A1 LEU 144 HD23 0.03 0.03 -0.12 -0.04 0.89 0.79 1bh3A1 TYR 145 H 0.21 0.63 0.43 -0.55 8.29 9.01 1bh3A1 TYR 145 HA 0.06 0.28 1.14 -0.75 4.56 5.28 1bh3A1 TYR 145 HB2 0.03 -0.13 0.02 -0.04 3.06 2.94 1bh3A1 TYR 145 HB3 0.04 0.03 -0.03 -0.04 2.98 2.97 1bh3A1 TYR 145 HD2 0.03 0.06 -0.26 -0.04 7.15 6.94 1bh3A1 TYR 145 HE2 0.01 -0.01 -0.20 -0.04 6.85 6.61 1bh3A1 LEU 146 H 0.14 0.65 0.45 -0.55 8.37 9.07 1bh3A1 LEU 146 HA -0.00 0.29 1.26 -0.75 4.35 5.15 1bh3A1 LEU 146 HB2 0.11 0.03 0.22 -0.04 1.64 1.96 1bh3A1 LEU 146 HB3 0.13 -0.01 0.05 -0.04 1.64 1.77 1bh3A1 LEU 146 HG 0.10 0.06 0.16 -0.04 1.64 1.92 1bh3A1 LEU 146 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.84 1bh3A1 LEU 146 HD23 0.28 -0.01 0.01 -0.04 0.89 1.13 1bh3A1 SER 147 H -0.17 0.61 0.47 -0.55 8.46 8.83 1bh3A1 SER 147 HA 0.12 0.33 1.10 -0.75 4.49 5.29 1bh3A1 SER 147 HB2 0.10 0.07 -0.02 -0.04 3.95 4.06 1bh3A1 SER 147 HB3 0.10 0.15 0.01 -0.04 3.93 4.15 1bh3A1 TYR 148 H 0.23 0.73 0.41 -0.55 8.29 9.11 1bh3A1 TYR 148 HA 0.19 0.33 1.04 -0.75 4.56 5.37 1bh3A1 TYR 148 HB2 0.30 0.01 0.06 -0.04 3.06 3.40 1bh3A1 TYR 148 HB3 0.14 0.01 0.23 -0.04 2.98 3.31 1bh3A1 TYR 148 HD2 0.13 -0.04 -0.01 -0.04 7.15 7.19 1bh3A1 TYR 148 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1bh3A1 VAL 149 H -0.21 0.64 0.33 -0.55 8.24 8.45 1bh3A1 VAL 149 HA -0.32 0.21 1.14 -0.75 4.13 4.40 1bh3A1 VAL 149 HB 0.06 -0.09 0.14 -0.04 2.12 2.19 1bh3A1 VAL 149 HG13 -0.90 0.01 -0.23 -0.04 0.97 -0.20 1bh3A1 VAL 149 HG23 0.03 -0.02 -0.27 -0.04 0.95 0.65 1bh3A1 ASP 150 H -0.40 0.77 0.33 -0.55 8.40 8.55 1bh3A1 ASP 150 HA -0.23 0.16 0.82 -0.75 4.63 4.62 1bh3A1 ASP 150 HB2 -0.20 -0.01 0.04 -0.04 2.71 2.50 1bh3A1 ASP 150 HB3 -0.12 0.08 0.27 -0.04 2.70 2.89 1bh3A1 PRO 151 HA -0.18 0.01 0.43 -0.51 4.44 4.19 1bh3A1 PRO 151 HB2 0.07 0.06 -0.03 -0.04 2.28 2.33 1bh3A1 PRO 151 HB3 0.11 0.01 0.08 -0.04 2.02 2.17 1bh3A1 PRO 151 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 1bh3A1 PRO 151 HG3 0.22 0.07 0.12 -0.04 2.03 2.39 1bh3A1 PRO 151 HD2 -0.04 0.09 0.10 -0.04 3.68 3.78 1bh3A1 PRO 151 HD3 -0.03 0.19 0.20 -0.04 3.65 3.97 1bh3A1 ASP 152 H -0.03 0.12 -0.48 -0.55 8.40 7.46 1bh3A1 ASP 152 HA 0.02 0.17 0.32 -0.75 4.63 4.38 1bh3A1 ASP 152 HB2 0.03 0.13 -0.13 -0.04 2.71 2.70 1bh3A1 ASP 152 HB3 0.02 -0.00 0.07 -0.04 2.70 2.75 1bh3A1 GLN 153 H 0.00 0.72 0.13 -0.55 8.47 8.77 1bh3A1 GLN 153 HA 0.02 0.07 0.40 -0.75 4.36 4.10 1bh3A1 GLN 153 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 1bh3A1 GLN 153 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 1bh3A1 GLN 153 HG2 0.03 0.19 0.02 -0.04 2.40 2.59 1bh3A1 GLN 153 HG3 0.03 -0.01 -0.32 -0.04 2.39 2.04 1bh3A1 GLN 153 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 1bh3A1 GLN 153 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 1bh3A1 THR 154 H 0.02 0.03 -0.35 -0.55 8.28 7.44 1bh3A1 THR 154 HA 0.02 0.13 0.55 -0.75 4.39 4.34 1bh3A1 THR 154 HB 0.02 -0.00 0.04 -0.04 4.32 4.33 1bh3A1 THR 154 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 1bh3A1 VAL 155 H 0.02 0.22 -0.26 -0.55 8.24 7.67 1bh3A1 VAL 155 HA 0.02 0.06 0.59 -0.75 4.13 4.04 1bh3A1 VAL 155 HB 0.02 0.10 0.03 -0.04 2.12 2.23 1bh3A1 VAL 155 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 1bh3A1 VAL 155 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 1bh3A1 ASP 156 H 0.02 0.09 0.13 -0.55 8.40 8.08 1bh3A1 ASP 156 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1bh3A1 ASP 156 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 1bh3A1 ASP 156 HB3 0.02 -0.05 0.08 -0.04 2.70 2.71 1bh3A1 SER 157 H 0.03 0.13 0.19 -0.55 8.46 8.27 1bh3A1 SER 157 HA 0.04 0.17 0.28 -0.75 4.49 4.22 1bh3A1 SER 157 HB2 0.04 -0.03 0.06 -0.04 3.95 3.97 1bh3A1 SER 157 HB3 0.06 0.02 0.09 -0.04 3.93 4.07 1bh3A1 SER 158 H 0.02 0.04 -0.25 -0.55 8.46 7.73 1bh3A1 SER 158 HA 0.03 0.13 0.51 -0.75 4.49 4.40 1bh3A1 SER 158 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1bh3A1 SER 158 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 1bh3A1 LEU 159 H 0.02 0.43 -0.32 -0.55 8.37 7.95 1bh3A1 LEU 159 HA 0.02 0.14 0.76 -0.75 4.35 4.52 1bh3A1 LEU 159 HB2 0.02 0.15 -0.02 -0.04 1.64 1.75 1bh3A1 LEU 159 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 1bh3A1 LEU 159 HG 0.02 -0.14 -0.16 -0.04 1.64 1.31 1bh3A1 LEU 159 HD13 0.01 -0.02 0.01 -0.04 0.93 0.90 1bh3A1 LEU 159 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1bh3A1 VAL 160 H 0.03 0.35 -0.26 -0.55 8.24 7.81 1bh3A1 VAL 160 HA 0.03 0.23 1.10 -0.75 4.13 4.73 1bh3A1 VAL 160 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 1bh3A1 VAL 160 HG13 0.02 0.03 -0.22 -0.04 0.97 0.76 1bh3A1 VAL 160 HG23 0.02 -0.02 -0.28 -0.04 0.95 0.63 1bh3A1 THR 161 H 0.04 0.18 0.13 -0.55 8.28 8.08 1bh3A1 THR 161 HA 0.04 0.15 0.82 -0.75 4.39 4.64 1bh3A1 THR 161 HB 0.03 0.10 0.13 -0.04 4.32 4.54 1bh3A1 THR 161 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.94 1bh3A1 GLU 162 H 0.05 0.16 0.18 -0.55 8.60 8.44 1bh3A1 GLU 162 HA -0.03 0.18 0.90 -0.75 4.29 4.59 1bh3A1 GLU 162 HB2 0.09 -0.04 0.05 -0.04 2.09 2.14 1bh3A1 GLU 162 HB3 -0.25 0.03 -0.04 -0.04 1.99 1.69 1bh3A1 GLU 162 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1bh3A1 GLU 162 HG3 -0.06 -0.04 -0.04 -0.04 2.34 2.16 1bh3A1 GLU 163 H -0.01 0.57 0.39 -0.55 8.60 9.00 1bh3A1 GLU 163 HA 0.06 0.35 0.83 -0.75 4.29 4.77 1bh3A1 GLU 163 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 1bh3A1 GLU 163 HB3 0.25 -0.06 0.21 -0.04 1.99 2.35 1bh3A1 GLU 163 HG2 0.04 0.05 -0.26 -0.04 2.34 2.13 1bh3A1 GLU 163 HG3 -0.05 0.11 -0.11 -0.04 2.34 2.25 1bh3A1 PHE 164 H 0.16 0.43 0.33 -0.55 8.34 8.70 1bh3A1 PHE 164 HA 0.14 0.34 1.30 -0.75 4.62 5.64 1bh3A1 PHE 164 HB2 0.19 0.03 0.01 -0.04 3.15 3.33 1bh3A1 PHE 164 HB3 0.11 -0.07 0.17 -0.04 3.06 3.23 1bh3A1 PHE 164 HD2 0.19 -0.04 0.03 -0.04 7.28 7.41 1bh3A1 PHE 164 HE2 0.12 -0.02 -0.04 -0.04 7.38 7.40 1bh3A1 PHE 164 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.36 1bh3A1 GLY 165 H -0.64 0.71 0.50 -0.55 8.43 8.45 1bh3A1 GLY 165 HA2 -0.18 0.30 1.26 -0.51 4.01 4.87 1bh3A1 GLY 165 HA3 -0.14 -0.16 0.35 -0.51 4.01 3.56 1bh3A1 ILE 166 H 0.01 0.66 0.52 -0.55 8.25 8.89 1bh3A1 ILE 166 HA -0.02 0.36 1.29 -0.75 4.18 5.06 1bh3A1 ILE 166 HB 0.12 0.01 -0.18 -0.04 1.89 1.80 1bh3A1 ILE 166 HG12 0.21 -0.01 -0.05 -0.04 1.49 1.60 1bh3A1 ILE 166 HG13 0.19 0.11 0.26 -0.04 1.21 1.73 1bh3A1 ILE 166 HG23 0.12 0.02 0.09 -0.04 0.93 1.11 1bh3A1 ILE 166 HD13 0.19 -0.00 -0.03 -0.04 0.88 1.00 1bh3A1 ALA 167 H 0.16 0.55 0.52 -0.55 8.40 9.08 1bh3A1 ALA 167 HA 0.13 0.21 1.10 -0.75 4.34 5.03 1bh3A1 ALA 167 HB3 0.06 -0.03 -0.11 -0.04 1.41 1.29 1bh3A1 ALA 168 H 0.14 0.70 0.52 -0.55 8.40 9.21 1bh3A1 ALA 168 HA 0.22 0.32 0.97 -0.75 4.34 5.10 1bh3A1 ALA 168 HB3 0.10 -0.00 0.11 -0.04 1.41 1.58 1bh3A1 ASP 169 H 0.19 0.52 0.49 -0.55 8.40 9.06 1bh3A1 ASP 169 HA 0.15 0.25 0.89 -0.75 4.63 5.16 1bh3A1 ASP 169 HB2 0.11 0.07 0.27 -0.04 2.71 3.11 1bh3A1 ASP 169 HB3 0.14 -0.04 0.24 -0.04 2.70 2.99 1bh3A1 TRP 170 H 0.20 0.61 0.43 -0.55 7.97 8.65 1bh3A1 TRP 170 HA -0.00 0.31 0.74 -0.75 4.62 4.91 1bh3A1 TRP 170 HB2 -0.01 0.05 -0.01 -0.04 3.23 3.22 1bh3A1 TRP 170 HB3 -0.00 -0.05 0.01 -0.04 3.23 3.15 1bh3A1 TRP 170 HD1 -0.02 -0.03 -0.16 -0.04 7.22 6.97 1bh3A1 TRP 170 HE1 -0.01 -0.04 -0.06 -0.04 10.20 10.05 1bh3A1 TRP 170 HE3 0.00 -0.06 -0.16 -0.04 7.59 7.33 1bh3A1 TRP 170 HZ2 -0.00 -0.01 -0.08 -0.04 7.44 7.31 1bh3A1 TRP 170 HZ3 0.01 -0.02 -0.16 -0.04 7.13 6.92 1bh3A1 TRP 170 HH2 0.01 -0.03 -0.05 -0.04 7.19 7.08 1bh3A1 SER 171 H -0.95 0.39 0.22 -0.55 8.46 7.58 1bh3A1 SER 171 HA -0.97 0.21 0.97 -0.75 4.49 3.94 1bh3A1 SER 171 HB2 -0.25 -0.08 -0.22 -0.04 3.95 3.36 1bh3A1 SER 171 HB3 -0.32 0.01 0.05 -0.04 3.93 3.62 1bh3A1 ASN 172 H -0.80 0.40 0.24 -0.55 8.53 7.83 1bh3A1 ASN 172 HA -0.30 0.21 0.72 -0.75 4.76 4.64 1bh3A1 ASN 172 HB2 -0.06 -0.06 0.28 -0.04 2.88 3.00 1bh3A1 ASN 172 HB3 -0.09 0.06 0.13 -0.04 2.79 2.86 1bh3A1 ASN 172 HD21 0.24 0.01 0.05 -0.04 7.03 7.30 1bh3A1 ASN 172 HD22 0.36 0.06 0.04 -0.04 7.74 8.16 1bh3A1 ASP 173 H -0.08 0.11 0.18 -0.55 8.40 8.06 1bh3A1 ASP 173 HA -0.12 0.20 0.61 -0.75 4.63 4.57 1bh3A1 ASP 173 HB2 -0.05 -0.02 0.11 -0.04 2.71 2.71 1bh3A1 ASP 173 HB3 -0.07 0.06 0.11 -0.04 2.70 2.76 1bh3A1 MET 174 H -0.06 -0.09 -0.01 -0.55 8.47 7.76 1bh3A1 MET 174 HA -0.12 0.41 1.44 -0.75 4.52 5.49 1bh3A1 MET 174 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.09 1bh3A1 MET 174 HB3 -0.12 0.18 0.05 -0.04 2.03 2.11 1bh3A1 MET 174 HG2 -0.00 -0.17 0.03 -0.04 2.63 2.44 1bh3A1 MET 174 HG3 0.09 -0.01 0.02 -0.04 2.56 2.62 1bh3A1 MET 174 HE3 0.20 0.02 -0.03 -0.04 2.10 2.25 1bh3A1 ILE 175 H -0.05 -0.03 0.14 -0.55 8.25 7.76 1bh3A1 ILE 175 HA 0.14 0.42 1.16 -0.75 4.18 5.14 1bh3A1 ILE 175 HB 0.19 -0.10 0.07 -0.04 1.89 2.01 1bh3A1 ILE 175 HG12 0.20 0.07 0.03 -0.04 1.49 1.75 1bh3A1 ILE 175 HG13 0.27 -0.09 -0.27 -0.04 1.21 1.08 1bh3A1 ILE 175 HG23 0.20 0.03 -0.00 -0.04 0.93 1.11 1bh3A1 ILE 175 HD13 0.19 -0.01 -0.00 -0.04 0.88 1.02 1bh3A1 SER 176 H 0.06 0.54 0.39 -0.55 8.46 8.90 1bh3A1 SER 176 HA -0.15 0.28 0.98 -0.75 4.49 4.84 1bh3A1 SER 176 HB2 0.03 -0.10 -0.01 -0.04 3.95 3.83 1bh3A1 SER 176 HB3 -0.03 0.06 0.10 -0.04 3.93 4.02 1bh3A1 LEU 177 H 0.18 0.66 0.42 -0.55 8.37 9.08 1bh3A1 LEU 177 HA 0.08 0.31 1.09 -0.75 4.35 5.08 1bh3A1 LEU 177 HB2 0.31 -0.05 0.08 -0.04 1.64 1.94 1bh3A1 LEU 177 HB3 0.09 0.05 0.12 -0.04 1.64 1.86 1bh3A1 LEU 177 HG 0.40 -0.09 -0.29 -0.04 1.64 1.62 1bh3A1 LEU 177 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1bh3A1 LEU 177 HD23 0.09 0.04 0.09 -0.04 0.89 1.07 1bh3A1 ALA 178 H -0.06 0.61 0.43 -0.55 8.40 8.83 1bh3A1 ALA 178 HA 0.05 0.25 0.95 -0.75 4.34 4.84 1bh3A1 ALA 178 HB3 0.11 -0.03 -0.04 -0.04 1.41 1.41 1bh3A1 ALA 179 H 0.02 0.69 0.51 -0.55 8.40 9.07 1bh3A1 ALA 179 HA -0.32 0.27 0.71 -0.75 4.34 4.25 1bh3A1 ALA 179 HB3 -0.03 -0.00 0.14 -0.04 1.41 1.48 1bh3A1 ALA 180 H 0.12 0.56 0.49 -0.55 8.40 9.02 1bh3A1 ALA 180 HA 0.16 0.23 1.06 -0.75 4.34 5.03 1bh3A1 ALA 180 HB3 0.09 -0.02 -0.11 -0.04 1.41 1.33 1bh3A1 TYR 181 H 0.25 0.73 0.49 -0.55 8.29 9.20 1bh3A1 TYR 181 HA 0.17 0.27 1.07 -0.75 4.56 5.32 1bh3A1 TYR 181 HB2 0.12 0.01 -0.08 -0.04 3.06 3.07 1bh3A1 TYR 181 HB3 0.10 -0.04 0.12 -0.04 2.98 3.13 1bh3A1 TYR 181 HD2 0.13 -0.02 -0.02 -0.04 7.15 7.19 1bh3A1 TYR 181 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.82 1bh3A1 THR 182 H -0.52 0.66 0.39 -0.55 8.28 8.27 1bh3A1 THR 182 HA -0.16 0.29 1.23 -0.75 4.39 5.00 1bh3A1 THR 182 HB -0.41 -0.02 0.12 -0.04 4.32 3.97 1bh3A1 THR 182 HG23 -0.14 0.01 -0.16 -0.04 1.22 0.89 1bh3A1 THR 183 H -0.04 0.54 0.40 -0.55 8.28 8.62 1bh3A1 THR 183 HA -0.18 0.08 0.97 -0.75 4.39 4.50 1bh3A1 THR 183 HB 0.06 0.00 0.12 -0.04 4.32 4.45 1bh3A1 THR 183 HG23 0.16 0.01 0.01 -0.04 1.22 1.36 1bh3A1 ASP 184 H -0.06 0.09 -0.06 -0.55 8.40 7.82 1bh3A1 ASP 184 HA -0.05 0.16 0.28 -0.75 4.63 4.26 1bh3A1 ASP 184 HB2 0.02 0.26 -0.22 -0.04 2.71 2.72 1bh3A1 ASP 184 HB3 -0.01 -0.02 -0.13 -0.04 2.70 2.50 1bh3A1 ALA 185 H -0.15 0.41 -0.17 -0.55 8.40 7.95 1bh3A1 ALA 185 HA -0.18 -0.12 0.39 -0.75 4.34 3.68 1bh3A1 ALA 185 HB3 -0.22 0.02 0.13 -0.04 1.41 1.30 1bh3A1 GLY 186 H -0.55 -0.01 0.23 -0.55 8.43 7.55 1bh3A1 GLY 186 HA2 -1.84 -0.05 0.18 -0.51 4.01 1.78 1bh3A1 GLY 186 HA3 -0.53 0.11 0.04 -0.51 4.01 3.12 1bh3A1 GLY 187 H -0.30 0.30 -0.21 -0.55 8.43 7.68 1bh3A1 GLY 187 HA2 0.03 0.13 0.18 -0.51 4.01 3.84 1bh3A1 GLY 187 HA3 0.09 0.05 0.50 -0.51 4.01 4.14 1bh3A1 ILE 188 H -0.13 0.41 -0.57 -0.55 8.25 7.40 1bh3A1 ILE 188 HA -0.04 0.13 0.80 -0.75 4.18 4.32 1bh3A1 ILE 188 HB -0.10 0.06 0.08 -0.04 1.89 1.89 1bh3A1 ILE 188 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 1bh3A1 ILE 188 HG13 -0.10 0.11 -0.40 -0.04 1.21 0.77 1bh3A1 ILE 188 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.77 1bh3A1 ILE 188 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 1bh3A1 VAL 189 H -0.01 0.20 0.06 -0.55 8.24 7.93 1bh3A1 VAL 189 HA -0.00 -0.01 0.36 -0.75 4.13 3.72 1bh3A1 VAL 189 HB -0.00 0.02 0.10 -0.04 2.12 2.19 1bh3A1 VAL 189 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 1bh3A1 VAL 189 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 1bh3A1 ASP 190 H -0.00 0.10 0.20 -0.55 8.40 8.15 1bh3A1 ASP 190 HA 0.00 -0.03 0.35 -0.75 4.63 4.20 1bh3A1 ASP 190 HB2 -0.00 0.21 -0.09 -0.04 2.71 2.78 1bh3A1 ASP 190 HB3 0.01 -0.01 0.21 -0.04 2.70 2.86 1bh3A1 ASN 191 H -0.05 0.56 -0.42 -0.55 8.53 8.08 1bh3A1 ASN 191 HA -0.06 -0.00 0.65 -0.75 4.76 4.59 1bh3A1 ASN 191 HB2 -0.07 0.06 0.02 -0.04 2.88 2.85 1bh3A1 ASN 191 HB3 -0.10 0.09 0.22 -0.04 2.79 2.96 1bh3A1 ASN 191 HD21 -0.12 -0.04 0.06 -0.04 7.03 6.89 1bh3A1 ASN 191 HD22 -0.14 0.40 0.05 -0.04 7.74 8.01 1bh3A1 ASP 192 H -0.04 0.45 0.03 -0.55 8.40 8.29 1bh3A1 ASP 192 HA -0.20 0.17 0.98 -0.75 4.63 4.83 1bh3A1 ASP 192 HB2 0.02 0.03 0.19 -0.04 2.71 2.91 1bh3A1 ASP 192 HB3 -0.12 0.06 0.12 -0.04 2.70 2.72 1bh3A1 ILE 193 H -0.35 0.57 0.46 -0.55 8.25 8.38 1bh3A1 ILE 193 HA -0.09 0.20 0.99 -0.75 4.18 4.52 1bh3A1 ILE 193 HB -0.31 0.10 0.13 -0.04 1.89 1.77 1bh3A1 ILE 193 HG12 -0.50 0.06 0.17 -0.04 1.49 1.18 1bh3A1 ILE 193 HG13 -0.91 -0.06 -0.14 -0.04 1.21 0.05 1bh3A1 ILE 193 HG23 -0.21 -0.01 -0.42 -0.04 0.93 0.26 1bh3A1 ILE 193 HD13 -1.05 0.00 -0.15 -0.04 0.88 -0.35 1bh3A1 ALA 194 H 0.08 0.49 0.46 -0.55 8.40 8.88 1bh3A1 ALA 194 HA 0.38 0.25 1.02 -0.75 4.34 5.24 1bh3A1 ALA 194 HB3 0.41 -0.01 0.05 -0.04 1.41 1.83 1bh3A1 PHE 195 H 0.34 0.61 0.50 -0.55 8.34 9.24 1bh3A1 PHE 195 HA -0.18 0.32 1.06 -0.75 4.62 5.06 1bh3A1 PHE 195 HB2 -0.21 0.02 -0.08 -0.04 3.15 2.84 1bh3A1 PHE 195 HB3 -0.20 -0.08 0.07 -0.04 3.06 2.81 1bh3A1 PHE 195 HD2 -0.57 0.03 -0.13 -0.04 7.28 6.57 1bh3A1 PHE 195 HE2 -0.21 0.05 -0.16 -0.04 7.38 7.02 1bh3A1 PHE 195 HZ -0.09 -0.04 -0.25 -0.04 7.32 6.89 1bh3A1 VAL 196 H -0.07 0.60 0.42 -0.55 8.24 8.63 1bh3A1 VAL 196 HA -0.52 0.25 0.98 -0.75 4.13 4.08 1bh3A1 VAL 196 HB 0.08 -0.04 0.22 -0.04 2.12 2.33 1bh3A1 VAL 196 HG13 -0.13 0.01 0.09 -0.04 0.97 0.89 1bh3A1 VAL 196 HG23 0.08 -0.02 -0.05 -0.04 0.95 0.92 1bh3A1 GLY 197 H -0.59 0.69 0.44 -0.55 8.43 8.43 1bh3A1 GLY 197 HA2 -0.05 0.32 1.02 -0.51 4.01 4.79 1bh3A1 GLY 197 HA3 -0.05 -0.04 0.41 -0.51 4.01 3.82 1bh3A1 ALA 198 H 0.07 0.61 0.44 -0.55 8.40 8.98 1bh3A1 ALA 198 HA 0.06 0.32 0.93 -0.75 4.34 4.90 1bh3A1 ALA 198 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 1bh3A1 ALA 199 H 0.09 0.53 0.45 -0.55 8.40 8.93 1bh3A1 ALA 199 HA 0.05 0.20 1.03 -0.75 4.34 4.87 1bh3A1 ALA 199 HB3 0.10 -0.00 -0.04 -0.04 1.41 1.43 1bh3A1 TYR 200 H 0.14 0.77 0.44 -0.55 8.29 9.09 1bh3A1 TYR 200 HA 0.04 0.31 1.18 -0.75 4.56 5.33 1bh3A1 TYR 200 HB2 0.04 -0.02 0.00 -0.04 3.06 3.04 1bh3A1 TYR 200 HB3 0.07 -0.04 0.23 -0.04 2.98 3.20 1bh3A1 TYR 200 HD2 0.08 0.00 0.03 -0.04 7.15 7.22 1bh3A1 TYR 200 HE2 0.08 -0.04 -0.05 -0.04 6.85 6.81 1bh3A1 LYS 201 H -0.24 1.00 0.34 -0.55 8.42 8.96 1bh3A1 LYS 201 HA -0.22 0.20 0.92 -0.75 4.32 4.47 1bh3A1 LYS 201 HB2 -0.17 -0.00 0.31 -0.04 1.87 1.96 1bh3A1 LYS 201 HB3 -0.24 -0.03 0.42 -0.04 1.79 1.90 1bh3A1 LYS 201 HG2 -0.12 -0.11 -0.00 -0.04 1.46 1.19 1bh3A1 LYS 201 HG3 -0.15 0.03 0.11 -0.04 1.46 1.42 1bh3A1 LYS 201 HD2 -0.27 0.23 0.16 -0.04 1.69 1.77 1bh3A1 LYS 201 HD3 -0.19 0.00 0.02 -0.04 1.68 1.47 1bh3A1 LYS 201 HE2 -0.13 -0.10 -0.08 -0.04 2.99 2.63 1bh3A1 LYS 201 HE3 -0.18 -0.00 0.00 -0.04 2.99 2.77 1bh3A1 PHE 202 H -0.11 0.29 0.03 -0.55 8.34 8.00 1bh3A1 PHE 202 HA -0.57 0.07 0.48 -0.75 4.62 3.85 1bh3A1 PHE 202 HB2 0.09 -0.02 0.17 -0.04 3.15 3.36 1bh3A1 PHE 202 HB3 0.07 -0.00 0.06 -0.04 3.06 3.15 1bh3A1 PHE 202 HD2 0.03 0.04 0.03 -0.04 7.28 7.34 1bh3A1 PHE 202 HE2 0.09 0.02 -0.10 -0.04 7.38 7.34 1bh3A1 PHE 202 HZ 0.15 0.03 -0.04 -0.04 7.32 7.41 1bh3A1 ASN 203 H -0.36 0.49 -0.77 -0.55 8.53 7.34 1bh3A1 ASN 203 HA -0.15 0.07 0.52 -0.75 4.76 4.45 1bh3A1 ASN 203 HB2 -0.75 0.09 -0.72 -0.04 2.88 1.46 1bh3A1 ASN 203 HB3 -0.46 -0.50 -0.07 -0.04 2.79 1.72 1bh3A1 ASN 203 HD21 0.13 0.01 0.06 -0.04 7.03 7.19 1bh3A1 ASN 203 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 1bh3A1 ASP 204 H -0.17 0.14 0.20 -0.55 8.40 8.03 1bh3A1 ASP 204 HA -0.17 0.20 0.62 -0.75 4.63 4.52 1bh3A1 ASP 204 HB2 -0.14 0.04 -0.02 -0.04 2.71 2.54 1bh3A1 ASP 204 HB3 -0.12 0.04 0.13 -0.04 2.70 2.71 1bh3A1 ALA 205 H -0.32 -0.10 -0.06 -0.55 8.40 7.38 1bh3A1 ALA 205 HA -0.41 0.20 0.80 -0.75 4.34 4.17 1bh3A1 ALA 205 HB3 -0.68 0.02 0.12 -0.04 1.41 0.83 1bh3A1 GLY 206 H -0.64 -0.01 -0.14 -0.55 8.43 7.10 1bh3A1 GLY 206 HA2 -0.33 0.36 1.15 -0.51 4.01 4.68 1bh3A1 GLY 206 HA3 -0.81 -0.03 0.31 -0.51 4.01 2.97 1bh3A1 THR 207 H 0.06 0.56 0.41 -0.55 8.28 8.75 1bh3A1 THR 207 HA 0.00 0.22 1.04 -0.75 4.39 4.90 1bh3A1 THR 207 HB 0.07 -0.07 0.05 -0.04 4.32 4.33 1bh3A1 THR 207 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.98 1bh3A1 VAL 208 H 0.20 0.50 0.47 -0.55 8.24 8.86 1bh3A1 VAL 208 HA -0.01 0.28 1.27 -0.75 4.13 4.91 1bh3A1 VAL 208 HB 0.07 0.00 0.17 -0.04 2.12 2.31 1bh3A1 VAL 208 HG13 -0.05 0.02 0.11 -0.04 0.97 1.01 1bh3A1 VAL 208 HG23 0.06 -0.03 -0.05 -0.04 0.95 0.90 1bh3A1 GLY 209 H -0.54 0.67 0.48 -0.55 8.43 8.49 1bh3A1 GLY 209 HA2 -0.11 0.14 0.96 -0.51 4.01 4.48 1bh3A1 GLY 209 HA3 -0.49 -0.01 0.42 -0.51 4.01 3.42 1bh3A1 LEU 210 H 0.05 0.69 0.45 -0.55 8.37 9.01 1bh3A1 LEU 210 HA 0.13 0.34 1.17 -0.75 4.35 5.23 1bh3A1 LEU 210 HB2 0.03 -0.01 -0.12 -0.04 1.64 1.49 1bh3A1 LEU 210 HB3 0.05 -0.05 0.16 -0.04 1.64 1.75 1bh3A1 LEU 210 HG 0.12 0.02 -0.22 -0.04 1.64 1.52 1bh3A1 LEU 210 HD13 0.11 0.04 -0.00 -0.04 0.93 1.03 1bh3A1 LEU 210 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1bh3A1 ASN 211 H 0.24 0.65 0.46 -0.55 8.53 9.34 1bh3A1 ASN 211 HA 0.18 0.20 1.17 -0.75 4.76 5.56 1bh3A1 ASN 211 HB2 0.25 0.01 0.13 -0.04 2.88 3.24 1bh3A1 ASN 211 HB3 0.04 0.01 -0.01 -0.04 2.79 2.78 1bh3A1 ASN 211 HD21 0.08 0.22 -0.14 -0.04 7.03 7.15 1bh3A1 ASN 211 HD22 0.10 0.03 -0.12 -0.04 7.74 7.70 1bh3A1 TRP 212 H 0.07 0.67 0.48 -0.55 7.97 8.65 1bh3A1 TRP 212 HA 0.02 0.32 1.18 -0.75 4.62 5.38 1bh3A1 TRP 212 HB2 -0.02 -0.00 0.03 -0.04 3.23 3.20 1bh3A1 TRP 212 HB3 -0.09 0.00 0.23 -0.04 3.23 3.33 1bh3A1 TRP 212 HD1 0.04 0.02 0.03 -0.04 7.22 7.27 1bh3A1 TRP 212 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.14 1bh3A1 TRP 212 HE3 -0.06 -0.09 -0.07 -0.04 7.59 7.34 1bh3A1 TRP 212 HZ2 0.05 -0.01 -0.09 -0.04 7.44 7.36 1bh3A1 TRP 212 HZ3 0.05 -0.02 -0.16 -0.04 7.13 6.95 1bh3A1 TRP 212 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.14 1bh3A1 TYR 213 H -0.63 0.61 0.40 -0.55 8.29 8.13 1bh3A1 TYR 213 HA -0.68 0.31 1.34 -0.75 4.56 4.77 1bh3A1 TYR 213 HB2 -0.27 -0.04 -0.06 -0.04 3.06 2.64 1bh3A1 TYR 213 HB3 -0.20 0.03 -0.20 -0.04 2.98 2.57 1bh3A1 TYR 213 HD2 -0.00 0.07 -0.15 -0.04 7.15 7.03 1bh3A1 TYR 213 HE2 -0.42 0.07 -0.13 -0.04 6.85 6.33 1bh3A1 ASP 214 H -0.50 0.56 0.32 -0.55 8.40 8.22 1bh3A1 ASP 214 HA -0.22 0.11 0.86 -0.75 4.63 4.62 1bh3A1 ASP 214 HB2 0.04 0.05 0.09 -0.04 2.71 2.86 1bh3A1 ASP 214 HB3 -0.00 -0.07 0.31 -0.04 2.70 2.89 1bh3A1 ASN 215 H -0.10 0.27 -0.10 -0.55 8.53 8.05 1bh3A1 ASN 215 HA -0.09 0.11 0.62 -0.75 4.76 4.65 1bh3A1 ASN 215 HB2 -0.08 0.19 0.01 -0.04 2.88 2.95 1bh3A1 ASN 215 HB3 -0.08 0.00 0.05 -0.04 2.79 2.72 1bh3A1 ASN 215 HD21 -0.13 -0.10 -0.12 -0.04 7.03 6.64 1bh3A1 ASN 215 HD22 -0.11 0.50 -0.08 -0.04 7.74 8.01 1bh3A1 GLY 216 H -0.05 0.07 -0.43 -0.55 8.43 7.47 1bh3A1 GLY 216 HA2 -0.03 0.15 0.35 -0.51 4.01 3.97 1bh3A1 GLY 216 HA3 -0.07 -0.05 0.27 -0.51 4.01 3.65 1bh3A1 LEU 217 H -0.06 0.07 0.21 -0.55 8.37 8.05 1bh3A1 LEU 217 HA -0.03 0.15 0.68 -0.75 4.35 4.40 1bh3A1 LEU 217 HB2 -0.05 -0.03 0.09 -0.04 1.64 1.61 1bh3A1 LEU 217 HB3 -0.03 -0.00 0.12 -0.04 1.64 1.69 1bh3A1 LEU 217 HG -0.03 -0.03 -0.09 -0.04 1.64 1.45 1bh3A1 LEU 217 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1bh3A1 LEU 217 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1bh3A1 SER 218 H -0.06 0.45 -0.18 -0.55 8.46 8.12 1bh3A1 SER 218 HA -0.05 0.01 0.46 -0.75 4.49 4.16 1bh3A1 SER 218 HB2 -0.06 -0.01 0.25 -0.04 3.95 4.08 1bh3A1 SER 218 HB3 -0.07 0.06 0.13 -0.04 3.93 4.01 1bh3A1 THR 219 H -0.04 0.12 0.18 -0.55 8.28 7.99 1bh3A1 THR 219 HA -0.03 0.15 0.18 -0.75 4.39 3.93 1bh3A1 THR 219 HB -0.03 0.00 0.14 -0.04 4.32 4.39 1bh3A1 THR 219 HG23 -0.03 0.01 0.07 -0.04 1.22 1.23 1bh3A1 ALA 220 H -0.08 0.05 -0.51 -0.55 8.40 7.32 1bh3A1 ALA 220 HA -0.13 0.03 0.43 -0.75 4.34 3.92 1bh3A1 ALA 220 HB3 -0.17 0.01 0.05 -0.04 1.41 1.26 1bh3A1 GLY 221 H -0.06 0.26 -0.19 -0.55 8.43 7.89 1bh3A1 GLY 221 HA2 -0.03 0.08 0.26 -0.51 4.01 3.82 1bh3A1 GLY 221 HA3 -0.02 0.06 0.49 -0.51 4.01 4.02 1bh3A1 ASP 222 H 0.02 0.09 0.22 -0.55 8.40 8.19 1bh3A1 ASP 222 HA -0.11 0.14 0.71 -0.75 4.63 4.62 1bh3A1 ASP 222 HB2 0.14 -0.02 0.13 -0.04 2.71 2.91 1bh3A1 ASP 222 HB3 0.21 0.07 0.16 -0.04 2.70 3.09 1bh3A1 GLN 223 H -0.22 0.44 0.45 -0.55 8.47 8.60 1bh3A1 GLN 223 HA 0.04 0.41 1.09 -0.75 4.36 5.14 1bh3A1 GLN 223 HB2 -0.06 0.05 -0.18 -0.04 2.15 1.92 1bh3A1 GLN 223 HB3 0.04 -0.16 0.03 -0.04 2.02 1.89 1bh3A1 GLN 223 HG2 0.22 -0.05 -0.40 -0.04 2.40 2.13 1bh3A1 GLN 223 HG3 0.12 0.12 -0.08 -0.04 2.39 2.51 1bh3A1 GLN 223 HE21 0.13 0.38 -0.22 -0.04 6.97 7.22 1bh3A1 GLN 223 HE22 0.27 -0.09 -0.17 -0.04 7.69 7.66 1bh3A1 VAL 224 H 0.16 0.61 0.44 -0.55 8.24 8.90 1bh3A1 VAL 224 HA 0.22 0.28 1.18 -0.75 4.13 5.05 1bh3A1 VAL 224 HB 0.29 -0.02 -0.07 -0.04 2.12 2.28 1bh3A1 VAL 224 HG13 0.17 -0.00 0.06 -0.04 0.97 1.15 1bh3A1 VAL 224 HG23 0.19 0.00 -0.04 -0.04 0.95 1.06 1bh3A1 THR 225 H 0.23 0.67 0.44 -0.55 8.28 9.08 1bh3A1 THR 225 HA 0.26 0.25 1.17 -0.75 4.39 5.32 1bh3A1 THR 225 HB 0.27 -0.08 0.15 -0.04 4.32 4.63 1bh3A1 THR 225 HG23 0.21 -0.02 -0.21 -0.04 1.22 1.16 1bh3A1 LEU 226 H 0.25 0.67 0.43 -0.55 8.37 9.18 1bh3A1 LEU 226 HA 0.13 0.29 1.14 -0.75 4.35 5.15 1bh3A1 LEU 226 HB2 0.11 -0.02 0.09 -0.04 1.64 1.77 1bh3A1 LEU 226 HB3 0.14 -0.02 0.24 -0.04 1.64 1.96 1bh3A1 LEU 226 HG 0.07 0.00 -0.19 -0.04 1.64 1.48 1bh3A1 LEU 226 HD13 -0.00 0.07 0.12 -0.04 0.93 1.08 1bh3A1 LEU 226 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1bh3A1 TYR 227 H -0.16 0.53 0.40 -0.55 8.29 8.51 1bh3A1 TYR 227 HA 0.19 0.20 1.04 -0.75 4.56 5.23 1bh3A1 TYR 227 HB2 0.17 0.16 0.17 -0.04 3.06 3.52 1bh3A1 TYR 227 HB3 0.17 -0.09 -0.15 -0.04 2.98 2.87 1bh3A1 TYR 227 HD2 0.11 0.05 -0.33 -0.04 7.15 6.93 1bh3A1 TYR 227 HE2 0.08 0.01 -0.27 -0.04 6.85 6.63 1bh3A1 GLY 228 H 0.30 0.63 0.48 -0.55 8.43 9.30 1bh3A1 GLY 228 HA2 0.11 0.22 0.83 -0.51 4.01 4.66 1bh3A1 GLY 228 HA3 0.13 -0.03 0.48 -0.51 4.01 4.08 1bh3A1 ASN 229 H 0.18 0.51 0.47 -0.55 8.53 9.14 1bh3A1 ASN 229 HA 0.16 0.29 0.96 -0.75 4.76 5.42 1bh3A1 ASN 229 HB2 0.07 -0.02 0.10 -0.04 2.88 2.99 1bh3A1 ASN 229 HB3 0.14 0.05 0.07 -0.04 2.79 3.01 1bh3A1 ASN 229 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 1bh3A1 ASN 229 HD22 -0.02 0.04 -0.30 -0.04 7.74 7.42 1bh3A1 TYR 230 H 0.12 0.59 0.40 -0.55 8.29 8.84 1bh3A1 TYR 230 HA -0.18 0.29 0.91 -0.75 4.56 4.82 1bh3A1 TYR 230 HB2 -0.01 -0.01 -0.22 -0.04 3.06 2.78 1bh3A1 TYR 230 HB3 -0.17 -0.05 0.07 -0.04 2.98 2.79 1bh3A1 TYR 230 HD2 -1.00 -0.03 -0.18 -0.04 7.15 5.91 1bh3A1 TYR 230 HE2 -0.31 -0.03 -0.08 -0.04 6.85 6.40 1bh3A1 ALA 231 H -0.69 0.59 0.28 -0.55 8.40 8.03 1bh3A1 ALA 231 HA -0.14 0.19 0.99 -0.75 4.34 4.62 1bh3A1 ALA 231 HB3 -0.21 0.02 0.07 -0.04 1.41 1.24 1bh3A1 PHE 232 H 0.10 0.88 0.26 -0.55 8.34 9.03 1bh3A1 PHE 232 HA 0.05 0.11 0.87 -0.75 4.62 4.89 1bh3A1 PHE 232 HB2 0.09 0.01 0.27 -0.04 3.15 3.49 1bh3A1 PHE 232 HB3 0.08 -0.04 0.12 -0.04 3.06 3.18 1bh3A1 PHE 232 HD2 0.16 0.02 -0.00 -0.04 7.28 7.41 1bh3A1 PHE 232 HE2 0.12 -0.01 -0.04 -0.04 7.38 7.42 1bh3A1 PHE 232 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.15 1bh3A1 GLY 233 H 0.03 0.19 -0.03 -0.55 8.43 8.08 1bh3A1 GLY 233 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 1bh3A1 GLY 233 HA3 0.09 0.03 0.55 -0.51 4.01 4.17 1bh3A1 ALA 234 H 0.09 0.15 0.27 -0.55 8.40 8.36 1bh3A1 ALA 234 HA -0.06 0.15 0.66 -0.75 4.34 4.34 1bh3A1 ALA 234 HB3 -0.16 0.03 0.13 -0.04 1.41 1.37 1bh3A1 THR 235 H 0.17 0.35 -0.03 -0.55 8.28 8.22 1bh3A1 THR 235 HA 0.18 0.39 1.49 -0.75 4.39 5.69 1bh3A1 THR 235 HB 0.32 0.03 0.13 -0.04 4.32 4.76 1bh3A1 THR 235 HG23 0.28 0.01 0.08 -0.04 1.22 1.55 1bh3A1 THR 236 H 0.12 0.66 0.40 -0.55 8.28 8.91 1bh3A1 THR 236 HA 0.07 0.22 1.03 -0.75 4.39 4.96 1bh3A1 THR 236 HB 0.05 -0.11 0.13 -0.04 4.32 4.35 1bh3A1 THR 236 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1bh3A1 VAL 237 H 0.15 0.68 0.42 -0.55 8.24 8.95 1bh3A1 VAL 237 HA 0.15 0.23 1.19 -0.75 4.13 4.95 1bh3A1 VAL 237 HB 0.32 0.01 0.22 -0.04 2.12 2.63 1bh3A1 VAL 237 HG13 0.16 0.00 0.01 -0.04 0.97 1.10 1bh3A1 VAL 237 HG23 0.23 -0.01 -0.03 -0.04 0.95 1.10 1bh3A1 ARG 238 H 0.12 0.71 0.48 -0.55 8.46 9.22 1bh3A1 ARG 238 HA 0.15 0.30 1.23 -0.75 4.34 5.27 1bh3A1 ARG 238 HB2 0.13 -0.15 -0.07 -0.04 1.90 1.77 1bh3A1 ARG 238 HB3 0.15 0.13 0.02 -0.04 1.80 2.07 1bh3A1 ARG 238 HG2 0.10 0.04 -0.26 -0.04 1.67 1.51 1bh3A1 ARG 238 HG3 0.09 -0.09 -0.36 -0.04 1.67 1.26 1bh3A1 ARG 238 HD2 0.06 -0.17 -0.11 -0.04 3.22 2.96 1bh3A1 ARG 238 HD3 0.07 0.24 -0.14 -0.04 3.22 3.35 1bh3A1 ALA 239 H 0.20 0.63 0.49 -0.55 8.40 9.18 1bh3A1 ALA 239 HA 0.10 0.31 0.99 -0.75 4.34 4.99 1bh3A1 ALA 239 HB3 0.09 -0.02 0.05 -0.04 1.41 1.49 1bh3A1 TYR 240 H -0.10 0.46 0.51 -0.55 8.29 8.60 1bh3A1 TYR 240 HA 0.18 0.20 0.82 -0.75 4.56 5.01 1bh3A1 TYR 240 HB2 0.20 0.05 0.07 -0.04 3.06 3.34 1bh3A1 TYR 240 HB3 0.18 0.07 -0.04 -0.04 2.98 3.15 1bh3A1 TYR 240 HD2 0.11 0.14 -0.39 -0.04 7.15 6.96 1bh3A1 TYR 240 HE2 0.05 0.05 -0.26 -0.04 6.85 6.65 1bh3A1 VAL 241 H 0.33 0.69 0.48 -0.55 8.24 9.19 1bh3A1 VAL 241 HA 0.16 0.26 1.14 -0.75 4.13 4.93 1bh3A1 VAL 241 HB 0.14 0.06 0.15 -0.04 2.12 2.43 1bh3A1 VAL 241 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.91 1bh3A1 VAL 241 HG23 0.13 -0.01 0.06 -0.04 0.95 1.09 1bh3A1 SER 242 H 0.26 0.78 0.37 -0.55 8.46 9.32 1bh3A1 SER 242 HA 0.28 0.31 1.06 -0.75 4.49 5.39 1bh3A1 SER 242 HB2 0.34 -0.10 -0.19 -0.04 3.95 3.96 1bh3A1 SER 242 HB3 0.35 -0.10 -0.10 -0.04 3.93 4.04 1bh3A1 ASP 243 H 0.24 0.59 0.43 -0.55 8.40 9.11 1bh3A1 ASP 243 HA 0.31 0.17 1.01 -0.75 4.63 5.37 1bh3A1 ASP 243 HB2 0.15 -0.05 0.12 -0.04 2.71 2.89 1bh3A1 ASP 243 HB3 0.12 0.11 -0.05 -0.04 2.70 2.83 1bh3A1 ILE 244 H 0.01 0.27 0.25 -0.55 8.25 8.22 1bh3A1 ILE 244 HA -0.06 0.32 1.10 -0.75 4.18 4.78 1bh3A1 ILE 244 HB -0.24 0.25 0.18 -0.04 1.89 2.03 1bh3A1 ILE 244 HG12 -0.68 -0.04 0.09 -0.04 1.49 0.82 1bh3A1 ILE 244 HG13 -0.21 0.07 -0.05 -0.04 1.21 0.98 1bh3A1 ILE 244 HG23 -0.58 -0.03 -0.14 -0.04 0.93 0.14 1bh3A1 ILE 244 HD13 -0.53 -0.02 0.04 -0.04 0.88 0.33 1bh3A1 ASP 245 H -0.04 0.43 0.26 -0.55 8.40 8.50 1bh3A1 ASP 245 HA 0.01 0.05 0.49 -0.75 4.63 4.43 1bh3A1 ASP 245 HB2 -0.01 -0.02 0.24 -0.04 2.71 2.87 1bh3A1 ASP 245 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.63 1bh3A1 ARG 246 H -0.08 0.33 0.00 -0.55 8.46 8.15 1bh3A1 ARG 246 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 1bh3A1 ARG 246 HB2 -0.08 0.07 0.16 -0.04 1.90 2.01 1bh3A1 ARG 246 HB3 -0.07 -0.09 0.00 -0.04 1.80 1.60 1bh3A1 ARG 246 HG2 -0.02 0.15 -0.19 -0.04 1.67 1.57 1bh3A1 ARG 246 HG3 -0.03 -0.02 0.08 -0.04 1.67 1.65 1bh3A1 ARG 246 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.08 1bh3A1 ARG 246 HD3 -0.05 0.00 -0.16 -0.04 3.22 2.97 1bh3A1 ALA 247 H -0.01 0.05 0.23 -0.55 8.40 8.12 1bh3A1 ALA 247 HA 0.01 0.05 0.31 -0.75 4.34 3.96 1bh3A1 ALA 247 HB3 0.00 -0.01 0.15 -0.04 1.41 1.52 1bh3A1 GLY 248 H 0.01 0.13 0.22 -0.55 8.43 8.24 1bh3A1 GLY 248 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1bh3A1 GLY 248 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1bh3A1 ALA 249 H 0.01 0.45 -0.30 -0.55 8.40 8.01 1bh3A1 ALA 249 HA 0.05 0.06 0.53 -0.75 4.34 4.23 1bh3A1 ALA 249 HB3 0.03 -0.01 0.08 -0.04 1.41 1.46 1bh3A1 ASP 250 H 0.09 0.58 0.37 -0.55 8.40 8.89 1bh3A1 ASP 250 HA 0.07 0.06 0.65 -0.75 4.63 4.66 1bh3A1 ASP 250 HB2 0.00 -0.05 0.01 -0.04 2.71 2.63 1bh3A1 ASP 250 HB3 0.04 0.02 0.09 -0.04 2.70 2.80 1bh3A1 THR 251 H 0.10 0.07 0.17 -0.55 8.28 8.06 1bh3A1 THR 251 HA 0.20 0.14 0.84 -0.75 4.39 4.82 1bh3A1 THR 251 HB 0.12 -0.06 0.15 -0.04 4.32 4.49 1bh3A1 THR 251 HG23 0.14 0.03 -0.05 -0.04 1.22 1.31 1bh3A1 ALA 252 H 0.10 0.57 0.35 -0.55 8.40 8.87 1bh3A1 ALA 252 HA -0.31 0.27 0.68 -0.75 4.34 4.23 1bh3A1 ALA 252 HB3 -0.67 -0.06 0.04 -0.04 1.41 0.68 1bh3A1 TYR 253 H -0.44 0.53 0.42 -0.55 8.29 8.26 1bh3A1 TYR 253 HA -0.43 0.15 0.67 -0.75 4.56 4.19 1bh3A1 TYR 253 HB2 -0.18 0.05 0.26 -0.04 3.06 3.15 1bh3A1 TYR 253 HB3 -0.09 0.06 0.03 -0.04 2.98 2.95 1bh3A1 TYR 253 HD2 -0.08 0.06 -0.26 -0.04 7.15 6.82 1bh3A1 TYR 253 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.74 1bh3A1 GLY 254 H -0.60 0.52 0.45 -0.55 8.43 8.26 1bh3A1 GLY 254 HA2 -0.12 0.23 0.93 -0.51 4.01 4.54 1bh3A1 GLY 254 HA3 -0.31 -0.05 0.40 -0.51 4.01 3.54 1bh3A1 ILE 255 H 0.02 0.62 0.48 -0.55 8.25 8.82 1bh3A1 ILE 255 HA 0.06 0.34 1.19 -0.75 4.18 5.02 1bh3A1 ILE 255 HB 0.05 -0.01 0.04 -0.04 1.89 1.94 1bh3A1 ILE 255 HG12 0.07 0.08 0.21 -0.04 1.49 1.81 1bh3A1 ILE 255 HG13 0.06 0.01 0.15 -0.04 1.21 1.39 1bh3A1 ILE 255 HG23 0.06 -0.01 0.11 -0.04 0.93 1.05 1bh3A1 ILE 255 HD13 0.05 -0.03 -0.01 -0.04 0.88 0.86 1bh3A1 GLY 256 H 0.09 0.69 0.48 -0.55 8.43 9.15 1bh3A1 GLY 256 HA2 0.07 0.06 0.75 -0.51 4.01 4.37 1bh3A1 GLY 256 HA3 0.08 0.01 0.56 -0.51 4.01 4.15 1bh3A1 ALA 257 H 0.07 0.45 0.46 -0.55 8.40 8.83 1bh3A1 ALA 257 HA 0.10 0.31 1.12 -0.75 4.34 5.12 1bh3A1 ALA 257 HB3 0.09 -0.00 0.02 -0.04 1.41 1.48 1bh3A1 ASP 258 H 0.10 0.66 0.45 -0.55 8.40 9.07 1bh3A1 ASP 258 HA 0.09 0.25 1.15 -0.75 4.63 5.36 1bh3A1 ASP 258 HB2 0.05 -0.04 0.09 -0.04 2.71 2.76 1bh3A1 ASP 258 HB3 0.04 0.02 0.00 -0.04 2.70 2.71 1bh3A1 TYR 259 H 0.15 0.77 0.39 -0.55 8.29 9.06 1bh3A1 TYR 259 HA 0.06 0.26 0.99 -0.75 4.56 5.11 1bh3A1 TYR 259 HB2 0.05 0.00 -0.07 -0.04 3.06 3.00 1bh3A1 TYR 259 HB3 0.05 -0.05 0.20 -0.04 2.98 3.14 1bh3A1 TYR 259 HD2 0.10 -0.04 -0.08 -0.04 7.15 7.09 1bh3A1 TYR 259 HE2 0.19 -0.04 -0.03 -0.04 6.85 6.93 1bh3A1 GLN 260 H -0.27 0.67 0.21 -0.55 8.47 8.54 1bh3A1 GLN 260 HA -0.09 0.10 0.79 -0.75 4.36 4.40 1bh3A1 GLN 260 HB2 -0.11 0.03 0.15 -0.04 2.15 2.19 1bh3A1 GLN 260 HB3 -0.19 -0.03 0.26 -0.04 2.02 2.02 1bh3A1 GLN 260 HG2 -0.08 -0.03 -0.01 -0.04 2.40 2.23 1bh3A1 GLN 260 HG3 -0.09 0.03 -0.11 -0.04 2.39 2.18 1bh3A1 GLN 260 HE21 -0.02 -0.11 -0.05 -0.04 6.97 6.74 1bh3A1 GLN 260 HE22 -0.02 0.28 0.12 -0.04 7.69 8.03 1bh3A1 PHE 261 H 0.07 0.37 0.38 -0.55 8.34 8.60 1bh3A1 PHE 261 HA -0.20 0.01 0.53 -0.75 4.62 4.21 1bh3A1 PHE 261 HB2 0.12 -0.05 0.09 -0.04 3.15 3.27 1bh3A1 PHE 261 HB3 0.01 0.06 0.08 -0.04 3.06 3.18 1bh3A1 PHE 261 HD2 0.15 -0.00 -0.06 -0.04 7.28 7.33 1bh3A1 PHE 261 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.35 1bh3A1 PHE 261 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1bh3A1 ALA 262 H 0.03 0.50 0.14 -0.55 8.40 8.53 1bh3A1 ALA 262 HA -0.15 0.08 0.40 -0.75 4.34 3.92 1bh3A1 ALA 262 HB3 -0.12 0.04 -0.03 -0.04 1.41 1.26 1bh3A1 GLU 263 H -0.04 0.14 0.13 -0.55 8.60 8.28 1bh3A1 GLU 263 HA -0.02 0.05 0.49 -0.75 4.29 4.06 1bh3A1 GLU 263 HB2 -0.02 0.00 0.17 -0.04 2.09 2.20 1bh3A1 GLU 263 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 1bh3A1 GLU 263 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 1bh3A1 GLU 263 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 1bh3A1 GLY 264 H 0.00 0.12 0.19 -0.55 8.43 8.20 1bh3A1 GLY 264 HA2 0.02 -0.02 0.42 -0.51 4.01 3.92 1bh3A1 GLY 264 HA3 0.06 0.17 0.52 -0.51 4.01 4.26 1bh3A1 VAL 265 H 0.07 0.47 -0.39 -0.55 8.24 7.83 1bh3A1 VAL 265 HA 0.14 0.33 1.10 -0.75 4.13 4.95 1bh3A1 VAL 265 HB 0.27 -0.10 0.05 -0.04 2.12 2.30 1bh3A1 VAL 265 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1bh3A1 VAL 265 HG23 0.19 0.03 -0.11 -0.04 0.95 1.01 1bh3A1 LYS 266 H 0.05 0.72 0.32 -0.55 8.42 8.96 1bh3A1 LYS 266 HA 0.04 0.21 1.19 -0.75 4.32 5.01 1bh3A1 LYS 266 HB2 -0.01 -0.03 -0.12 -0.04 1.87 1.67 1bh3A1 LYS 266 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 1bh3A1 LYS 266 HG2 0.01 -0.04 -0.26 -0.04 1.46 1.13 1bh3A1 LYS 266 HG3 0.02 0.04 -0.11 -0.04 1.46 1.37 1bh3A1 LYS 266 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.50 1bh3A1 LYS 266 HD3 -0.03 -0.01 -0.11 -0.04 1.68 1.49 1bh3A1 LYS 266 HE2 -0.06 -0.01 -0.11 -0.04 2.99 2.76 1bh3A1 LYS 266 HE3 -0.04 0.01 -0.16 -0.04 2.99 2.77 1bh3A1 VAL 267 H 0.11 0.64 0.45 -0.55 8.24 8.88 1bh3A1 VAL 267 HA -0.01 0.24 1.19 -0.75 4.13 4.79 1bh3A1 VAL 267 HB 0.17 -0.04 0.28 -0.04 2.12 2.49 1bh3A1 VAL 267 HG13 -0.03 0.00 0.03 -0.04 0.97 0.94 1bh3A1 VAL 267 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.91 1bh3A1 SER 268 H 0.02 0.67 0.47 -0.55 8.46 9.07 1bh3A1 SER 268 HA 0.07 0.36 1.23 -0.75 4.49 5.41 1bh3A1 SER 268 HB2 0.11 -0.14 -0.43 -0.04 3.95 3.45 1bh3A1 SER 268 HB3 0.07 -0.06 -0.14 -0.04 3.93 3.75 1bh3A1 GLY 269 H 0.07 0.61 0.48 -0.55 8.43 9.04 1bh3A1 GLY 269 HA2 0.10 0.06 0.79 -0.51 4.01 4.46 1bh3A1 GLY 269 HA3 0.06 0.08 0.45 -0.51 4.01 4.08 1bh3A1 SER 270 H 0.07 0.55 0.53 -0.55 8.46 9.06 1bh3A1 SER 270 HA 0.06 0.22 0.78 -0.75 4.49 4.79 1bh3A1 SER 270 HB2 0.07 0.11 -0.01 -0.04 3.95 4.08 1bh3A1 SER 270 HB3 0.06 -0.07 -0.26 -0.04 3.93 3.62 1bh3A1 VAL 271 H 0.05 0.68 0.43 -0.55 8.24 8.85 1bh3A1 VAL 271 HA 0.06 0.17 1.00 -0.75 4.13 4.61 1bh3A1 VAL 271 HB 0.05 -0.02 0.25 -0.04 2.12 2.36 1bh3A1 VAL 271 HG13 0.05 0.01 0.04 -0.04 0.97 1.02 1bh3A1 VAL 271 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 1bh3A1 GLN 272 H 0.05 0.72 0.43 -0.55 8.47 9.12 1bh3A1 GLN 272 HA -0.09 0.27 1.18 -0.75 4.36 4.97 1bh3A1 GLN 272 HB2 0.12 -0.04 -0.06 -0.04 2.15 2.13 1bh3A1 GLN 272 HB3 0.24 -0.02 -0.01 -0.04 2.02 2.19 1bh3A1 GLN 272 HG2 0.09 0.04 -0.14 -0.04 2.40 2.35 1bh3A1 GLN 272 HG3 0.06 -0.11 -0.51 -0.04 2.39 1.78 1bh3A1 GLN 272 HE21 -0.06 0.07 -0.34 -0.04 6.97 6.59 1bh3A1 GLN 272 HE22 0.01 -0.08 -0.32 -0.04 7.69 7.26 1bh3A1 SER 273 H -0.31 0.68 0.43 -0.55 8.46 8.71 1bh3A1 SER 273 HA -0.20 0.39 0.97 -0.75 4.49 4.89 1bh3A1 SER 273 HB2 -0.59 -0.04 -0.07 -0.04 3.95 3.21 1bh3A1 SER 273 HB3 -1.31 -0.05 0.22 -0.04 3.93 2.75 1bh3A1 GLY 274 H -0.50 0.50 0.19 -0.55 8.43 8.08 1bh3A1 GLY 274 HA2 -1.84 0.13 0.64 -0.51 4.01 2.43 1bh3A1 GLY 274 HA3 -1.50 -0.03 0.37 -0.51 4.01 2.34 1bh3A1 PHE 275 H -0.73 0.16 0.15 -0.55 8.34 7.37 1bh3A1 PHE 275 HA -0.11 0.32 0.41 -0.75 4.62 4.49 1bh3A1 PHE 275 HB2 -0.10 -0.04 0.09 -0.04 3.15 3.06 1bh3A1 PHE 275 HB3 -0.05 0.06 0.11 -0.04 3.06 3.14 1bh3A1 PHE 275 HD2 -0.01 0.16 0.08 -0.04 7.28 7.47 1bh3A1 PHE 275 HE2 0.10 0.12 -0.13 -0.04 7.38 7.43 1bh3A1 PHE 275 HZ 0.10 0.08 -0.19 -0.04 7.32 7.27 1bh3A1 ALA 276 H -0.13 -0.04 -0.25 -0.55 8.40 7.43 1bh3A1 ALA 276 HA -0.00 0.28 0.80 -0.75 4.34 4.67 1bh3A1 ALA 276 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1bh3A1 ASN 277 H -0.13 0.38 -0.47 -0.55 8.53 7.77 1bh3A1 ASN 277 HA -0.11 0.11 0.27 -0.75 4.76 4.29 1bh3A1 ASN 277 HB2 -0.02 -0.03 -0.60 -0.04 2.88 2.18 1bh3A1 ASN 277 HB3 -0.03 0.05 0.17 -0.04 2.79 2.93 1bh3A1 ASN 277 HD21 0.00 -0.03 0.02 -0.04 7.03 6.99 1bh3A1 ASN 277 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1bh3A1 GLU 278 H -0.17 -0.16 -0.36 -0.55 8.60 7.36 1bh3A1 GLU 278 HA -0.05 0.17 0.45 -0.75 4.29 4.11 1bh3A1 GLU 278 HB2 -0.06 -0.16 -0.04 -0.04 2.09 1.79 1bh3A1 GLU 278 HB3 0.02 0.11 -0.06 -0.04 1.99 2.01 1bh3A1 GLU 278 HG2 0.02 0.07 -0.04 -0.04 2.34 2.36 1bh3A1 GLU 278 HG3 -0.04 0.14 -0.05 -0.04 2.34 2.35 1bh3A1 THR 279 H -0.02 0.20 0.22 -0.55 8.28 8.14 1bh3A1 THR 279 HA 0.01 0.30 1.04 -0.75 4.39 4.99 1bh3A1 THR 279 HB 0.07 -0.10 0.21 -0.04 4.32 4.46 1bh3A1 THR 279 HG23 0.15 -0.00 -0.04 -0.04 1.22 1.29 1bh3A1 VAL 280 H 0.09 0.65 0.35 -0.55 8.24 8.79 1bh3A1 VAL 280 HA 0.05 0.28 1.11 -0.75 4.13 4.82 1bh3A1 VAL 280 HB 0.02 0.08 0.12 -0.04 2.12 2.30 1bh3A1 VAL 280 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1bh3A1 VAL 280 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 1bh3A1 ALA 281 H 0.21 0.67 0.42 -0.55 8.40 9.15 1bh3A1 ALA 281 HA 0.10 0.20 0.82 -0.75 4.34 4.70 1bh3A1 ALA 281 HB3 0.10 0.00 0.14 -0.04 1.41 1.61 1bh3A1 ASP 282 H 0.09 0.59 0.50 -0.55 8.40 9.03 1bh3A1 ASP 282 HA 0.17 0.33 0.88 -0.75 4.63 5.25 1bh3A1 ASP 282 HB2 0.31 0.09 0.17 -0.04 2.71 3.23 1bh3A1 ASP 282 HB3 0.08 0.04 -0.18 -0.04 2.70 2.60 1bh3A1 VAL 283 H 0.16 0.54 0.39 -0.55 8.24 8.79 1bh3A1 VAL 283 HA 0.06 0.18 0.84 -0.75 4.13 4.45 1bh3A1 VAL 283 HB 0.02 0.07 0.11 -0.04 2.12 2.28 1bh3A1 VAL 283 HG13 -0.02 -0.01 0.07 -0.04 0.97 0.96 1bh3A1 VAL 283 HG23 -0.03 0.01 0.03 -0.04 0.95 0.91 1bh3A1 GLY 284 H -0.11 0.74 0.52 -0.55 8.43 9.03 1bh3A1 GLY 284 HA2 -0.43 0.05 0.52 -0.51 4.01 3.64 1bh3A1 GLY 284 HA3 -1.33 0.09 0.70 -0.51 4.01 2.97 1bh3A1 VAL 285 H -0.55 0.59 0.50 -0.55 8.24 8.22 1bh3A1 VAL 285 HA -0.12 0.28 1.43 -0.75 4.13 4.97 1bh3A1 VAL 285 HB -0.15 -0.00 -0.33 -0.04 2.12 1.59 1bh3A1 VAL 285 HG13 -0.10 0.00 -0.07 -0.04 0.97 0.77 1bh3A1 VAL 285 HG23 -0.72 -0.01 0.06 -0.04 0.95 0.23 1bh3A1 ARG 286 H -0.00 0.61 0.42 -0.55 8.46 8.93 1bh3A1 ARG 286 HA -0.05 0.30 1.19 -0.75 4.34 5.03 1bh3A1 ARG 286 HB2 -0.07 0.04 -0.00 -0.04 1.90 1.81 1bh3A1 ARG 286 HB3 -0.08 -0.06 0.15 -0.04 1.80 1.77 1bh3A1 ARG 286 HG2 -0.20 -0.02 -0.28 -0.04 1.67 1.13 1bh3A1 ARG 286 HG3 -0.29 0.08 -0.01 -0.04 1.67 1.40 1bh3A1 ARG 286 HD2 -0.58 0.03 -0.12 -0.04 3.22 2.51 1bh3A1 ARG 286 HD3 -0.26 -0.03 -0.11 -0.04 3.22 2.77 1bh3A1 PHE 287 H -0.37 0.63 0.41 -0.55 8.34 8.47 1bh3A1 PHE 287 HA 0.03 0.42 1.13 -0.75 4.62 5.44 1bh3A1 PHE 287 HB2 0.14 0.09 0.08 -0.04 3.15 3.42 1bh3A1 PHE 287 HB3 0.08 -0.03 0.07 -0.04 3.06 3.14 1bh3A1 PHE 287 HD2 0.21 0.01 -0.16 -0.04 7.28 7.29 1bh3A1 PHE 287 HE2 0.35 -0.00 -0.09 -0.04 7.38 7.59 1bh3A1 PHE 287 HZ 0.30 0.00 -0.03 -0.04 7.32 7.55 1bh3A1 ASP 288 H 0.10 0.66 0.39 -0.55 8.40 9.00 1bh3A1 ASP 288 HA -0.25 0.14 1.03 -0.75 4.63 4.80 1bh3A1 ASP 288 HB2 0.00 -0.04 0.21 -0.04 2.71 2.85 1bh3A1 ASP 288 HB3 -0.04 -0.03 0.07 -0.04 2.70 2.66 1bh3A1 PHE 289 H -0.45 0.59 0.29 -0.55 8.34 8.21 1bh3A1 PHE 289 HA 0.10 0.21 0.66 -0.75 4.62 4.83 1bh3A1 PHE 289 HB2 0.10 0.01 0.02 -0.04 3.15 3.24 1bh3A1 PHE 289 HB3 0.17 0.09 -0.18 -0.04 3.06 3.09 1bh3A1 PHE 289 HD2 0.21 0.00 -0.16 -0.04 7.28 7.29 1bh3A1 PHE 289 HE2 0.00 0.01 -0.16 -0.04 7.38 7.19 1bh3A1 PHE 289 HZ -0.01 0.05 -0.21 -0.04 7.32 7.11