============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 13 1.000 -1.885 110.990 47.466 -99.200 -91.000 PHE 42 1.000 12.193 89.479 57.037 -99.200 -91.000 PHE 44 1.000 9.049 87.095 67.959 -99.200 -91.000 TYR 45 0.840 11.872 91.091 66.641 -99.200 -91.000 PHE 63 1.000 -17.904 102.211 64.804 -99.200 -91.000 TYR 76 0.840 -18.778 99.278 78.022 -99.200 -91.000 HIS 77 0.900 -25.156 102.988 76.672 -99.200 -91.000 PHE 81 1.000 -15.708 97.167 64.300 -99.200 -91.000 TYR 82 0.840 -22.744 97.003 60.383 -99.200 -91.000 TYR 128 0.840 -4.648 79.801 41.736 -99.200 -91.000 TRP 139 1.040 -17.256 96.198 54.280 -99.200 -91.000 TRP6 139 1.020 -16.556 98.441 54.357 -99.200 -91.000 PHE 172 1.000 -2.104 98.165 49.192 -99.200 -91.000 PHE 186 1.000 -5.222 106.366 48.084 -99.200 -91.000 TYR 189 0.840 -8.234 100.920 40.668 -99.200 -91.000 TYR 207 0.840 11.732 99.936 37.467 -99.200 -91.000 TYR 208 0.840 14.669 95.330 44.134 -99.200 -91.000 PHE 216 1.000 7.659 91.121 54.295 -99.200 -91.000 TYR 220 0.840 6.742 85.607 56.522 -99.200 -91.000 PHE 221 1.000 6.201 82.875 52.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bd3A1 GLN 21 HA 0.01 0.04 0.25 -0.75 4.36 3.90 1bd3A1 GLN 21 HB2 0.01 0.07 0.09 -0.04 2.15 2.27 1bd3A1 GLN 21 HB3 0.01 -0.09 0.16 -0.04 2.02 2.06 1bd3A1 GLN 21 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1bd3A1 GLN 21 HG3 0.02 0.00 -0.22 -0.04 2.39 2.15 1bd3A1 GLN 21 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 1bd3A1 GLN 21 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1bd3A1 GLU 22 H 0.01 0.20 0.14 -0.55 8.60 8.40 1bd3A1 GLU 22 HA 0.02 0.09 0.44 -0.75 4.29 4.08 1bd3A1 GLU 22 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 1bd3A1 GLU 22 HB3 0.01 -0.00 0.12 -0.04 1.99 2.08 1bd3A1 GLU 22 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.19 1bd3A1 GLU 22 HG3 0.02 0.09 0.10 -0.04 2.34 2.51 1bd3A1 GLU 23 H 0.01 0.15 -0.20 -0.55 8.60 8.01 1bd3A1 GLU 23 HA 0.01 0.08 0.38 -0.75 4.29 4.01 1bd3A1 GLU 23 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1bd3A1 GLU 23 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1bd3A1 GLU 23 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1bd3A1 GLU 23 HG3 0.01 0.02 -0.13 -0.04 2.34 2.20 1bd3A1 SER 24 H 0.01 0.21 -0.36 -0.55 8.46 7.77 1bd3A1 SER 24 HA 0.01 0.06 0.38 -0.75 4.49 4.18 1bd3A1 SER 24 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 1bd3A1 SER 24 HB3 0.01 -0.00 0.09 -0.04 3.93 3.98 1bd3A1 ILE 25 H 0.02 0.45 0.01 -0.55 8.25 8.18 1bd3A1 ILE 25 HA 0.04 -0.01 0.36 -0.75 4.18 3.81 1bd3A1 ILE 25 HB 0.03 0.10 0.17 -0.04 1.89 2.14 1bd3A1 ILE 25 HG12 0.03 -0.04 0.09 -0.04 1.49 1.53 1bd3A1 ILE 25 HG13 0.02 0.18 0.11 -0.04 1.21 1.48 1bd3A1 ILE 25 HG23 0.04 0.01 -0.07 -0.04 0.93 0.87 1bd3A1 ILE 25 HD13 0.03 -0.00 0.04 -0.04 0.88 0.91 1bd3A1 LEU 26 H 0.03 0.64 -0.20 -0.55 8.37 8.29 1bd3A1 LEU 26 HA 0.04 -0.03 0.32 -0.75 4.35 3.93 1bd3A1 LEU 26 HB2 0.02 0.07 0.12 -0.04 1.64 1.81 1bd3A1 LEU 26 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.56 1bd3A1 LEU 26 HG 0.02 0.08 0.09 -0.04 1.64 1.80 1bd3A1 LEU 26 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.75 1bd3A1 LEU 26 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 1bd3A1 GLN 27 H 0.02 0.57 -0.21 -0.55 8.47 8.30 1bd3A1 GLN 27 HA 0.01 0.02 0.46 -0.75 4.36 4.09 1bd3A1 GLN 27 HB2 0.01 0.20 0.27 -0.04 2.15 2.59 1bd3A1 GLN 27 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.91 1bd3A1 GLN 27 HG2 0.01 0.07 0.06 -0.04 2.40 2.50 1bd3A1 GLN 27 HG3 0.00 -0.06 0.02 -0.04 2.39 2.31 1bd3A1 GLN 27 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1bd3A1 GLN 27 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1bd3A1 ASP 28 H 0.02 0.49 -0.10 -0.55 8.40 8.27 1bd3A1 ASP 28 HA -0.01 0.03 0.41 -0.75 4.63 4.31 1bd3A1 ASP 28 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 1bd3A1 ASP 28 HB3 0.05 0.15 0.20 -0.04 2.70 3.05 1bd3A1 ILE 29 H 0.08 0.53 -0.01 -0.55 8.25 8.29 1bd3A1 ILE 29 HA 0.34 -0.01 0.36 -0.75 4.18 4.11 1bd3A1 ILE 29 HB 0.09 0.10 0.11 -0.04 1.89 2.15 1bd3A1 ILE 29 HG12 0.13 0.04 0.05 -0.04 1.49 1.66 1bd3A1 ILE 29 HG13 0.09 -0.05 -0.06 -0.04 1.21 1.15 1bd3A1 ILE 29 HG23 0.15 0.01 -0.22 -0.04 0.93 0.82 1bd3A1 ILE 29 HD13 0.21 -0.02 -0.02 -0.04 0.88 1.00 1bd3A1 ILE 30 H 0.05 0.57 -0.16 -0.55 8.25 8.16 1bd3A1 ILE 30 HA 0.04 0.08 0.32 -0.75 4.18 3.87 1bd3A1 ILE 30 HB 0.02 0.08 0.16 -0.04 1.89 2.11 1bd3A1 ILE 30 HG12 0.03 0.10 0.05 -0.04 1.49 1.63 1bd3A1 ILE 30 HG13 0.02 -0.10 -0.01 -0.04 1.21 1.08 1bd3A1 ILE 30 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 1bd3A1 ILE 30 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 1bd3A1 THR 31 H -0.01 0.35 -0.40 -0.55 8.28 7.68 1bd3A1 THR 31 HA -0.05 0.06 0.52 -0.75 4.39 4.17 1bd3A1 THR 31 HB -0.05 0.03 0.21 -0.04 4.32 4.47 1bd3A1 THR 31 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.96 1bd3A1 ARG 32 H -0.15 0.71 0.06 -0.55 8.46 8.52 1bd3A1 ARG 32 HA -0.33 0.06 0.63 -0.75 4.34 3.95 1bd3A1 ARG 32 HB2 -0.69 -0.01 0.05 -0.04 1.90 1.21 1bd3A1 ARG 32 HB3 -0.97 -0.07 0.02 -0.04 1.80 0.73 1bd3A1 ARG 32 HG2 -0.20 -0.03 -0.04 -0.04 1.67 1.36 1bd3A1 ARG 32 HG3 -0.14 0.12 0.04 -0.04 1.67 1.64 1bd3A1 ARG 32 HD2 -0.24 0.01 -0.01 -0.04 3.22 2.93 1bd3A1 ARG 32 HD3 -0.10 -0.05 -0.02 -0.04 3.22 3.00 1bd3A1 PHE 33 H -0.12 0.71 -0.14 -0.55 8.34 8.23 1bd3A1 PHE 33 HA -0.28 0.19 0.95 -0.75 4.62 4.73 1bd3A1 PHE 33 HB2 -0.14 0.05 0.15 -0.04 3.15 3.17 1bd3A1 PHE 33 HB3 -0.61 -0.07 0.04 -0.04 3.06 2.38 1bd3A1 PHE 33 HD2 -0.15 0.04 -0.00 -0.04 7.28 7.12 1bd3A1 PHE 33 HE2 0.05 -0.03 -0.09 -0.04 7.38 7.28 1bd3A1 PHE 33 HZ 0.05 -0.06 -0.07 -0.04 7.32 7.20 1bd3A1 PRO 34 HA -0.03 0.17 0.46 -0.51 4.44 4.53 1bd3A1 PRO 34 HB2 -0.03 0.00 0.02 -0.04 2.28 2.23 1bd3A1 PRO 34 HB3 -0.04 0.02 0.10 -0.04 2.02 2.05 1bd3A1 PRO 34 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 1bd3A1 PRO 34 HG3 -0.07 0.00 0.04 -0.04 2.03 1.96 1bd3A1 PRO 34 HD2 -0.17 0.27 0.17 -0.04 3.68 3.91 1bd3A1 PRO 34 HD3 -0.14 0.22 -0.40 -0.04 3.65 3.28 1bd3A1 ASN 35 H -0.24 0.04 -0.45 -0.55 8.53 7.32 1bd3A1 ASN 35 HA 0.04 0.22 0.85 -0.75 4.76 5.12 1bd3A1 ASN 35 HB2 -0.18 -0.03 0.06 -0.04 2.88 2.69 1bd3A1 ASN 35 HB3 0.28 0.02 0.25 -0.04 2.79 3.29 1bd3A1 ASN 35 HD21 0.12 -0.12 -0.01 -0.04 7.03 6.98 1bd3A1 ASN 35 HD22 0.27 0.33 -0.02 -0.04 7.74 8.27 1bd3A1 VAL 36 H -0.02 0.44 -0.22 -0.55 8.24 7.89 1bd3A1 VAL 36 HA 0.14 0.27 1.06 -0.75 4.13 4.86 1bd3A1 VAL 36 HB 0.14 -0.07 -0.05 -0.04 2.12 2.10 1bd3A1 VAL 36 HG13 0.06 0.07 -0.07 -0.04 0.97 0.99 1bd3A1 VAL 36 HG23 0.06 -0.03 -0.33 -0.04 0.95 0.61 1bd3A1 VAL 37 H 0.05 0.69 0.36 -0.55 8.24 8.79 1bd3A1 VAL 37 HA 0.03 0.16 0.84 -0.75 4.13 4.41 1bd3A1 VAL 37 HB 0.03 -0.07 0.21 -0.04 2.12 2.25 1bd3A1 VAL 37 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 1bd3A1 VAL 37 HG23 0.05 0.03 -0.14 -0.04 0.95 0.85 1bd3A1 LEU 38 H 0.02 0.20 0.07 -0.55 8.37 8.11 1bd3A1 LEU 38 HA -0.00 0.12 0.63 -0.75 4.35 4.34 1bd3A1 LEU 38 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 1bd3A1 LEU 38 HB3 0.01 -0.00 -0.11 -0.04 1.64 1.50 1bd3A1 LEU 38 HG 0.02 -0.04 -0.12 -0.04 1.64 1.46 1bd3A1 LEU 38 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1bd3A1 LEU 38 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.61 1bd3A1 MET 39 H -0.01 0.43 0.30 -0.55 8.47 8.64 1bd3A1 MET 39 HA -0.00 0.14 0.69 -0.75 4.52 4.59 1bd3A1 MET 39 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 1bd3A1 MET 39 HB3 -0.02 0.04 0.01 -0.04 2.03 2.03 1bd3A1 MET 39 HG2 -0.02 0.07 0.19 -0.04 2.63 2.82 1bd3A1 MET 39 HG3 -0.01 -0.00 -0.03 -0.04 2.56 2.48 1bd3A1 MET 39 HE3 -0.02 0.03 -0.11 -0.04 2.10 1.96 1bd3A1 LYS 40 H -0.00 0.12 0.14 -0.55 8.42 8.12 1bd3A1 LYS 40 HA 0.00 0.04 0.38 -0.75 4.32 3.99 1bd3A1 LYS 40 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.79 1bd3A1 LYS 40 HB3 0.00 0.09 0.13 -0.04 1.79 1.96 1bd3A1 LYS 40 HG2 -0.00 -0.13 0.09 -0.04 1.46 1.38 1bd3A1 LYS 40 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 1bd3A1 LYS 40 HD2 -0.00 0.07 0.15 -0.04 1.69 1.87 1bd3A1 LYS 40 HD3 -0.01 -0.05 0.10 -0.04 1.68 1.68 1bd3A1 LYS 40 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1bd3A1 LYS 40 HE3 -0.01 0.09 0.03 -0.04 2.99 3.06 1bd3A1 GLN 41 H 0.00 0.15 0.15 -0.55 8.47 8.23 1bd3A1 GLN 41 HA 0.00 0.12 0.64 -0.75 4.36 4.36 1bd3A1 GLN 41 HB2 0.00 -0.04 0.22 -0.04 2.15 2.30 1bd3A1 GLN 41 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 1bd3A1 GLN 41 HG2 0.00 0.13 0.09 -0.04 2.40 2.58 1bd3A1 GLN 41 HG3 0.01 -0.06 0.04 -0.04 2.39 2.33 1bd3A1 GLN 41 HE21 -0.00 0.29 0.04 -0.04 6.97 7.26 1bd3A1 GLN 41 HE22 -0.00 0.55 -0.01 -0.04 7.69 8.19 1bd3A1 THR 42 H 0.00 0.36 0.16 -0.55 8.28 8.25 1bd3A1 THR 42 HA 0.00 0.22 0.65 -0.75 4.39 4.51 1bd3A1 THR 42 HB 0.00 -0.06 0.14 -0.04 4.32 4.36 1bd3A1 THR 42 HG23 0.00 0.09 -0.06 -0.04 1.22 1.21 1bd3A1 ALA 43 H 0.01 0.22 0.18 -0.55 8.40 8.26 1bd3A1 ALA 43 HA 0.00 0.12 0.38 -0.75 4.34 4.09 1bd3A1 ALA 43 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1bd3A1 GLN 44 H 0.01 0.08 -0.18 -0.55 8.47 7.84 1bd3A1 GLN 44 HA 0.02 0.11 0.40 -0.75 4.36 4.14 1bd3A1 GLN 44 HB2 0.02 0.00 0.09 -0.04 2.15 2.22 1bd3A1 GLN 44 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 1bd3A1 GLN 44 HG2 0.03 0.06 -0.04 -0.04 2.40 2.41 1bd3A1 GLN 44 HG3 0.05 -0.00 -0.07 -0.04 2.39 2.32 1bd3A1 GLN 44 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 1bd3A1 GLN 44 HE22 0.08 0.00 -0.01 -0.04 7.69 7.72 1bd3A1 LEU 45 H 0.01 0.04 -0.21 -0.55 8.37 7.65 1bd3A1 LEU 45 HA 0.01 0.05 0.39 -0.75 4.35 4.05 1bd3A1 LEU 45 HB2 0.00 -0.02 0.18 -0.04 1.64 1.76 1bd3A1 LEU 45 HB3 0.00 0.10 0.19 -0.04 1.64 1.88 1bd3A1 LEU 45 HG -0.00 0.01 -0.09 -0.04 1.64 1.52 1bd3A1 LEU 45 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.94 1bd3A1 LEU 45 HD23 -0.01 0.02 0.01 -0.04 0.89 0.88 1bd3A1 ARG 46 H 0.00 0.65 -0.17 -0.55 8.46 8.38 1bd3A1 ARG 46 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1bd3A1 ARG 46 HB2 0.00 0.04 0.11 -0.04 1.90 2.02 1bd3A1 ARG 46 HB3 -0.00 -0.03 -0.00 -0.04 1.80 1.72 1bd3A1 ARG 46 HG2 0.00 0.07 -0.09 -0.04 1.67 1.62 1bd3A1 ARG 46 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 1bd3A1 ARG 46 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.13 1bd3A1 ARG 46 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 1bd3A1 ALA 47 H -0.00 0.63 -0.10 -0.55 8.40 8.39 1bd3A1 ALA 47 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 1bd3A1 ALA 47 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1bd3A1 MET 48 H 0.00 0.60 -0.23 -0.55 8.47 8.29 1bd3A1 MET 48 HA -0.08 -0.00 0.50 -0.75 4.52 4.18 1bd3A1 MET 48 HB2 0.02 0.16 0.22 -0.04 2.15 2.50 1bd3A1 MET 48 HB3 0.05 -0.04 0.01 -0.04 2.03 2.01 1bd3A1 MET 48 HG2 0.27 -0.05 0.03 -0.04 2.63 2.83 1bd3A1 MET 48 HG3 0.08 0.12 0.01 -0.04 2.56 2.74 1bd3A1 MET 48 HE3 0.02 -0.02 -0.16 -0.04 2.10 1.90 1bd3A1 MET 49 H -0.01 0.74 0.02 -0.55 8.47 8.67 1bd3A1 MET 49 HA -0.00 -0.04 0.33 -0.75 4.52 4.05 1bd3A1 MET 49 HB2 -0.00 0.11 0.16 -0.04 2.15 2.38 1bd3A1 MET 49 HB3 0.01 -0.07 -0.02 -0.04 2.03 1.91 1bd3A1 MET 49 HG2 0.00 0.09 0.02 -0.04 2.63 2.69 1bd3A1 MET 49 HG3 0.00 0.00 -0.06 -0.04 2.56 2.46 1bd3A1 MET 49 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.01 1bd3A1 THR 50 H -0.03 0.67 -0.19 -0.55 8.28 8.17 1bd3A1 THR 50 HA -0.01 0.05 0.49 -0.75 4.39 4.16 1bd3A1 THR 50 HB -0.01 -0.06 0.09 -0.04 4.32 4.29 1bd3A1 THR 50 HG23 -0.02 -0.02 0.00 -0.04 1.22 1.15 1bd3A1 ILE 51 H -0.13 0.44 -0.26 -0.55 8.25 7.75 1bd3A1 ILE 51 HA -0.10 0.02 0.52 -0.75 4.18 3.87 1bd3A1 ILE 51 HB -0.38 0.08 0.17 -0.04 1.89 1.72 1bd3A1 ILE 51 HG12 -0.54 0.07 0.08 -0.04 1.49 1.06 1bd3A1 ILE 51 HG13 -0.46 -0.07 0.02 -0.04 1.21 0.66 1bd3A1 ILE 51 HG23 -0.21 -0.02 -0.18 -0.04 0.93 0.48 1bd3A1 ILE 51 HD13 -0.14 -0.04 -0.08 -0.04 0.88 0.58 1bd3A1 ILE 52 H -0.09 0.52 0.02 -0.55 8.25 8.15 1bd3A1 ILE 52 HA -0.05 0.08 0.47 -0.75 4.18 3.92 1bd3A1 ILE 52 HB -0.52 -0.05 0.07 -0.04 1.89 1.35 1bd3A1 ILE 52 HG12 -0.03 0.09 0.02 -0.04 1.49 1.53 1bd3A1 ILE 52 HG13 0.05 0.05 -0.25 -0.04 1.21 1.02 1bd3A1 ILE 52 HG23 -0.22 0.04 -0.04 -0.04 0.93 0.67 1bd3A1 ILE 52 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.78 1bd3A1 ARG 53 H 0.02 0.46 -0.29 -0.55 8.46 8.10 1bd3A1 ARG 53 HA 0.11 0.04 0.60 -0.75 4.34 4.34 1bd3A1 ARG 53 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 1bd3A1 ARG 53 HB3 0.05 0.00 0.05 -0.04 1.80 1.86 1bd3A1 ARG 53 HG2 0.08 -0.04 -0.07 -0.04 1.67 1.59 1bd3A1 ARG 53 HG3 0.05 0.06 0.00 -0.04 1.67 1.74 1bd3A1 ARG 53 HD2 0.03 -0.09 -0.11 -0.04 3.22 3.02 1bd3A1 ARG 53 HD3 0.02 -0.02 -0.12 -0.04 3.22 3.06 1bd3A1 ASP 54 H 0.02 0.29 -0.31 -0.55 8.40 7.86 1bd3A1 ASP 54 HA 0.02 -0.08 0.41 -0.75 4.63 4.23 1bd3A1 ASP 54 HB2 -0.00 0.22 0.22 -0.04 2.71 3.10 1bd3A1 ASP 54 HB3 0.01 0.11 0.20 -0.04 2.70 2.98 1bd3A1 LYS 55 H 0.01 0.10 0.23 -0.55 8.42 8.20 1bd3A1 LYS 55 HA 0.00 0.16 0.39 -0.75 4.32 4.12 1bd3A1 LYS 55 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1bd3A1 LYS 55 HB3 -0.00 0.03 0.16 -0.04 1.79 1.93 1bd3A1 LYS 55 HG2 -0.00 -0.11 0.03 -0.04 1.46 1.34 1bd3A1 LYS 55 HG3 -0.01 0.03 -0.30 -0.04 1.46 1.14 1bd3A1 LYS 55 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1bd3A1 LYS 55 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1bd3A1 LYS 55 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1bd3A1 LYS 55 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1bd3A1 GLU 56 H 0.01 -0.01 -0.27 -0.55 8.60 7.78 1bd3A1 GLU 56 HA -0.00 0.12 0.52 -0.75 4.29 4.17 1bd3A1 GLU 56 HB2 0.00 -0.06 0.06 -0.04 2.09 2.04 1bd3A1 GLU 56 HB3 0.00 0.02 -0.06 -0.04 1.99 1.91 1bd3A1 GLU 56 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 1bd3A1 GLU 56 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1bd3A1 THR 57 H 0.03 0.33 -0.40 -0.55 8.28 7.69 1bd3A1 THR 57 HA 0.03 -0.01 0.39 -0.75 4.39 4.05 1bd3A1 THR 57 HB 0.14 0.14 0.06 -0.04 4.32 4.62 1bd3A1 THR 57 HG23 0.12 -0.03 -0.23 -0.04 1.22 1.04 1bd3A1 PRO 58 HA 0.01 0.14 0.55 -0.51 4.44 4.63 1bd3A1 PRO 58 HB2 0.02 -0.14 0.07 -0.04 2.28 2.18 1bd3A1 PRO 58 HB3 0.01 0.11 0.16 -0.04 2.02 2.26 1bd3A1 PRO 58 HG2 0.04 -0.14 0.15 -0.04 2.03 2.04 1bd3A1 PRO 58 HG3 0.02 0.09 0.12 -0.04 2.03 2.21 1bd3A1 PRO 58 HD2 0.04 0.05 0.24 -0.04 3.68 3.97 1bd3A1 PRO 58 HD3 0.02 0.30 0.24 -0.04 3.65 4.17 1bd3A1 LYS 59 H -0.01 0.19 0.20 -0.55 8.42 8.24 1bd3A1 LYS 59 HA 0.02 0.14 0.37 -0.75 4.32 4.10 1bd3A1 LYS 59 HB2 -0.07 0.12 0.09 -0.04 1.87 1.96 1bd3A1 LYS 59 HB3 -0.07 0.04 0.19 -0.04 1.79 1.91 1bd3A1 LYS 59 HG2 -0.02 -0.07 0.13 -0.04 1.46 1.46 1bd3A1 LYS 59 HG3 -0.02 -0.01 -0.07 -0.04 1.46 1.32 1bd3A1 LYS 59 HD2 -0.04 0.06 -0.02 -0.04 1.69 1.65 1bd3A1 LYS 59 HD3 -0.04 0.01 0.06 -0.04 1.68 1.67 1bd3A1 LYS 59 HE2 -0.02 0.04 0.03 -0.04 2.99 3.01 1bd3A1 LYS 59 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 1bd3A1 GLU 60 H 0.02 0.08 -0.18 -0.55 8.60 7.97 1bd3A1 GLU 60 HA 0.01 0.12 0.47 -0.75 4.29 4.14 1bd3A1 GLU 60 HB2 0.01 0.04 -0.01 -0.04 2.09 2.08 1bd3A1 GLU 60 HB3 -0.00 0.05 0.09 -0.04 1.99 2.08 1bd3A1 GLU 60 HG2 0.02 -0.12 0.04 -0.04 2.34 2.25 1bd3A1 GLU 60 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 1bd3A1 GLU 61 H 0.08 0.15 -0.15 -0.55 8.60 8.14 1bd3A1 GLU 61 HA 0.19 0.02 0.41 -0.75 4.29 4.16 1bd3A1 GLU 61 HB2 0.11 0.18 0.15 -0.04 2.09 2.48 1bd3A1 GLU 61 HB3 0.17 0.02 -0.04 -0.04 1.99 2.09 1bd3A1 GLU 61 HG2 0.06 -0.07 0.04 -0.04 2.34 2.33 1bd3A1 GLU 61 HG3 0.07 0.04 0.05 -0.04 2.34 2.45 1bd3A1 PHE 62 H 0.21 0.59 -0.20 -0.55 8.34 8.38 1bd3A1 PHE 62 HA 0.06 0.01 0.28 -0.75 4.62 4.22 1bd3A1 PHE 62 HB2 -0.03 0.09 -0.12 -0.04 3.15 3.05 1bd3A1 PHE 62 HB3 -0.08 0.11 0.08 -0.04 3.06 3.13 1bd3A1 PHE 62 HD2 -0.12 0.11 -0.20 -0.04 7.28 7.03 1bd3A1 PHE 62 HE2 -0.28 0.11 -0.06 -0.04 7.38 7.11 1bd3A1 PHE 62 HZ -0.72 -0.12 -0.06 -0.04 7.32 6.37 1bd3A1 VAL 63 H 0.13 0.65 -0.13 -0.55 8.24 8.34 1bd3A1 VAL 63 HA -0.09 -0.02 0.41 -0.75 4.13 3.67 1bd3A1 VAL 63 HB -0.06 0.06 0.19 -0.04 2.12 2.27 1bd3A1 VAL 63 HG13 -0.19 -0.03 -0.11 -0.04 0.97 0.60 1bd3A1 VAL 63 HG23 -0.42 0.03 0.13 -0.04 0.95 0.65 1bd3A1 PHE 64 H 0.16 0.57 -0.10 -0.55 8.34 8.42 1bd3A1 PHE 64 HA -0.09 0.02 0.43 -0.75 4.62 4.22 1bd3A1 PHE 64 HB2 -0.10 0.01 0.13 -0.04 3.15 3.15 1bd3A1 PHE 64 HB3 -0.12 0.05 0.19 -0.04 3.06 3.14 1bd3A1 PHE 64 HD2 -0.72 0.01 -0.05 -0.04 7.28 6.48 1bd3A1 PHE 64 HE2 -0.41 -0.00 -0.04 -0.04 7.38 6.89 1bd3A1 PHE 64 HZ -0.18 0.00 -0.03 -0.04 7.32 7.07 1bd3A1 TYR 65 H 0.25 0.63 -0.05 -0.55 8.29 8.57 1bd3A1 TYR 65 HA -0.21 0.00 0.50 -0.75 4.56 4.10 1bd3A1 TYR 65 HB2 -0.07 0.17 0.11 -0.04 3.06 3.24 1bd3A1 TYR 65 HB3 -0.07 -0.05 0.03 -0.04 2.98 2.86 1bd3A1 TYR 65 HD2 0.09 0.13 0.07 -0.04 7.15 7.39 1bd3A1 TYR 65 HE2 0.09 -0.02 -0.01 -0.04 6.85 6.87 1bd3A1 ALA 66 H -0.11 0.67 -0.09 -0.55 8.40 8.32 1bd3A1 ALA 66 HA -0.02 -0.02 0.42 -0.75 4.34 3.96 1bd3A1 ALA 66 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1bd3A1 ASP 67 H -0.03 0.58 -0.20 -0.55 8.40 8.21 1bd3A1 ASP 67 HA 0.02 -0.02 0.37 -0.75 4.63 4.24 1bd3A1 ASP 67 HB2 -0.16 0.25 0.22 -0.04 2.71 2.98 1bd3A1 ASP 67 HB3 -0.10 -0.06 -0.01 -0.04 2.70 2.48 1bd3A1 ARG 68 H -0.31 0.46 -0.18 -0.55 8.46 7.88 1bd3A1 ARG 68 HA -0.22 0.02 0.39 -0.75 4.34 3.78 1bd3A1 ARG 68 HB2 -0.60 0.13 0.17 -0.04 1.90 1.57 1bd3A1 ARG 68 HB3 -0.16 0.02 0.05 -0.04 1.80 1.67 1bd3A1 ARG 68 HG2 -0.14 -0.04 0.02 -0.04 1.67 1.46 1bd3A1 ARG 68 HG3 -0.35 0.01 0.03 -0.04 1.67 1.32 1bd3A1 ARG 68 HD2 -0.15 -0.01 -0.02 -0.04 3.22 3.01 1bd3A1 ARG 68 HD3 -0.19 0.01 -0.01 -0.04 3.22 2.98 1bd3A1 LEU 69 H -0.06 0.62 -0.15 -0.55 8.37 8.23 1bd3A1 LEU 69 HA -0.03 -0.02 0.47 -0.75 4.35 4.02 1bd3A1 LEU 69 HB2 -0.00 -0.05 0.09 -0.04 1.64 1.64 1bd3A1 LEU 69 HB3 -0.01 0.16 0.21 -0.04 1.64 1.96 1bd3A1 LEU 69 HG -0.02 -0.00 -0.13 -0.04 1.64 1.46 1bd3A1 LEU 69 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.82 1bd3A1 LEU 69 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1bd3A1 ILE 70 H -0.03 0.85 -0.02 -0.55 8.25 8.49 1bd3A1 ILE 70 HA -0.05 -0.04 0.35 -0.75 4.18 3.69 1bd3A1 ILE 70 HB -0.03 0.12 0.14 -0.04 1.89 2.09 1bd3A1 ILE 70 HG12 -0.07 -0.09 -0.04 -0.04 1.49 1.25 1bd3A1 ILE 70 HG13 -0.01 0.08 0.05 -0.04 1.21 1.29 1bd3A1 ILE 70 HG23 -0.04 -0.03 -0.06 -0.04 0.93 0.75 1bd3A1 ILE 70 HD13 0.01 -0.02 -0.22 -0.04 0.88 0.61 1bd3A1 ARG 71 H -0.06 0.52 -0.36 -0.55 8.46 8.01 1bd3A1 ARG 71 HA -0.04 0.00 0.38 -0.75 4.34 3.92 1bd3A1 ARG 71 HB2 -0.07 0.24 0.20 -0.04 1.90 2.23 1bd3A1 ARG 71 HB3 -0.05 -0.04 -0.02 -0.04 1.80 1.65 1bd3A1 ARG 71 HG2 -0.06 0.02 0.04 -0.04 1.67 1.64 1bd3A1 ARG 71 HG3 -0.06 -0.03 0.01 -0.04 1.67 1.55 1bd3A1 ARG 71 HD2 -0.04 -0.03 0.08 -0.04 3.22 3.18 1bd3A1 ARG 71 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.19 1bd3A1 LEU 72 H -0.05 0.39 -0.12 -0.55 8.37 8.04 1bd3A1 LEU 72 HA -0.04 0.03 0.44 -0.75 4.35 4.03 1bd3A1 LEU 72 HB2 -0.03 0.12 0.17 -0.04 1.64 1.86 1bd3A1 LEU 72 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 1bd3A1 LEU 72 HG -0.04 0.15 0.08 -0.04 1.64 1.79 1bd3A1 LEU 72 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.84 1bd3A1 LEU 72 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.82 1bd3A1 LEU 73 H -0.04 0.54 -0.15 -0.55 8.37 8.17 1bd3A1 LEU 73 HA -0.04 0.01 0.35 -0.75 4.35 3.91 1bd3A1 LEU 73 HB2 -0.05 0.10 0.12 -0.04 1.64 1.77 1bd3A1 LEU 73 HB3 -0.06 0.02 -0.09 -0.04 1.64 1.47 1bd3A1 LEU 73 HG -0.06 -0.05 -0.05 -0.04 1.64 1.44 1bd3A1 LEU 73 HD13 -0.10 0.03 -0.27 -0.04 0.93 0.55 1bd3A1 LEU 73 HD23 -0.07 0.00 -0.15 -0.04 0.89 0.63 1bd3A1 ILE 74 H -0.05 0.74 -0.11 -0.55 8.25 8.28 1bd3A1 ILE 74 HA -0.04 -0.01 0.34 -0.75 4.18 3.72 1bd3A1 ILE 74 HB -0.04 0.14 0.05 -0.04 1.89 2.00 1bd3A1 ILE 74 HG12 -0.04 0.08 0.03 -0.04 1.49 1.51 1bd3A1 ILE 74 HG13 -0.03 -0.11 -0.16 -0.04 1.21 0.87 1bd3A1 ILE 74 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1bd3A1 ILE 74 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.73 1bd3A1 GLU 75 H -0.05 0.48 -0.25 -0.55 8.60 8.24 1bd3A1 GLU 75 HA -0.07 0.02 0.36 -0.75 4.29 3.84 1bd3A1 GLU 75 HB2 -0.04 0.07 0.16 -0.04 2.09 2.23 1bd3A1 GLU 75 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.86 1bd3A1 GLU 75 HG2 -0.05 0.13 0.06 -0.04 2.34 2.44 1bd3A1 GLU 75 HG3 -0.04 -0.07 -0.01 -0.04 2.34 2.18 1bd3A1 GLU 76 H -0.04 0.51 -0.23 -0.55 8.60 8.29 1bd3A1 GLU 76 HA -0.03 -0.01 0.34 -0.75 4.29 3.84 1bd3A1 GLU 76 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1bd3A1 GLU 76 HB3 -0.03 0.12 0.15 -0.04 1.99 2.19 1bd3A1 GLU 76 HG2 -0.01 -0.04 -0.10 -0.04 2.34 2.15 1bd3A1 GLU 76 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.15 1bd3A1 ALA 77 H -0.03 0.60 -0.11 -0.55 8.40 8.31 1bd3A1 ALA 77 HA -0.00 0.01 0.31 -0.75 4.34 3.91 1bd3A1 ALA 77 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1bd3A1 LEU 78 H -0.06 0.55 -0.28 -0.55 8.37 8.04 1bd3A1 LEU 78 HA -0.10 -0.01 0.37 -0.75 4.35 3.86 1bd3A1 LEU 78 HB2 -0.16 0.14 0.08 -0.04 1.64 1.66 1bd3A1 LEU 78 HB3 -0.28 -0.07 0.05 -0.04 1.64 1.30 1bd3A1 LEU 78 HG -0.08 0.23 0.03 -0.04 1.64 1.78 1bd3A1 LEU 78 HD13 -0.13 -0.03 -0.08 -0.04 0.93 0.66 1bd3A1 LEU 78 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.67 1bd3A1 ASN 79 H -0.04 0.51 -0.53 -0.55 8.53 7.92 1bd3A1 ASN 79 HA 0.04 0.02 0.41 -0.75 4.76 4.48 1bd3A1 ASN 79 HB2 0.01 0.23 0.11 -0.04 2.88 3.19 1bd3A1 ASN 79 HB3 0.05 -0.06 0.08 -0.04 2.79 2.82 1bd3A1 ASN 79 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.86 1bd3A1 ASN 79 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 1bd3A1 GLU 80 H 0.02 0.58 -0.46 -0.55 8.60 8.19 1bd3A1 GLU 80 HA 0.09 0.08 0.53 -0.75 4.29 4.23 1bd3A1 GLU 80 HB2 0.06 0.18 0.10 -0.04 2.09 2.39 1bd3A1 GLU 80 HB3 0.11 -0.04 -0.09 -0.04 1.99 1.92 1bd3A1 GLU 80 HG2 0.11 -0.07 -0.05 -0.04 2.34 2.30 1bd3A1 GLU 80 HG3 0.12 0.01 0.04 -0.04 2.34 2.48 1bd3A1 LEU 81 H 0.02 0.30 -0.31 -0.55 8.37 7.84 1bd3A1 LEU 81 HA -0.66 0.09 0.56 -0.75 4.35 3.58 1bd3A1 LEU 81 HB2 0.09 0.04 0.02 -0.04 1.64 1.75 1bd3A1 LEU 81 HB3 -0.42 -0.04 0.09 -0.04 1.64 1.22 1bd3A1 LEU 81 HG -0.11 -0.01 -0.02 -0.04 1.64 1.46 1bd3A1 LEU 81 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.72 1bd3A1 LEU 81 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.45 1bd3A1 PRO 82 HA -0.28 0.14 0.58 -0.51 4.44 4.36 1bd3A1 PRO 82 HB2 -0.27 -0.02 -0.03 -0.04 2.28 1.92 1bd3A1 PRO 82 HB3 -0.15 0.06 0.10 -0.04 2.02 1.99 1bd3A1 PRO 82 HG2 -0.69 -0.07 0.07 -0.04 2.03 1.29 1bd3A1 PRO 82 HG3 -0.43 0.08 0.09 -0.04 2.03 1.73 1bd3A1 PRO 82 HD2 -0.94 -0.02 0.21 -0.04 3.68 2.89 1bd3A1 PRO 82 HD3 -1.97 0.19 0.25 -0.04 3.65 2.08 1bd3A1 PHE 83 H -0.90 0.29 0.26 -0.55 8.34 7.44 1bd3A1 PHE 83 HA -0.44 0.04 0.99 -0.75 4.62 4.46 1bd3A1 PHE 83 HB2 -0.73 -0.11 -0.11 -0.04 3.15 2.16 1bd3A1 PHE 83 HB3 -2.23 0.05 -0.26 -0.04 3.06 0.58 1bd3A1 PHE 83 HD2 -0.26 0.14 -0.23 -0.04 7.28 6.89 1bd3A1 PHE 83 HE2 -0.05 0.03 0.01 -0.04 7.38 7.33 1bd3A1 PHE 83 HZ -0.04 -0.04 0.01 -0.04 7.32 7.21 1bd3A1 GLN 84 H 0.15 0.59 0.28 -0.55 8.47 8.94 1bd3A1 GLN 84 HA -0.06 0.16 0.67 -0.75 4.36 4.37 1bd3A1 GLN 84 HB2 0.05 0.01 0.20 -0.04 2.15 2.37 1bd3A1 GLN 84 HB3 -0.03 -0.10 0.31 -0.04 2.02 2.17 1bd3A1 GLN 84 HG2 -0.51 -0.02 -0.02 -0.04 2.40 1.80 1bd3A1 GLN 84 HG3 -0.22 0.00 0.03 -0.04 2.39 2.16 1bd3A1 GLN 84 HE21 -0.30 -0.00 -0.01 -0.04 6.97 6.62 1bd3A1 GLN 84 HE22 -0.70 -0.01 -0.03 -0.04 7.69 6.92 1bd3A1 LYS 85 H 0.03 0.36 0.18 -0.55 8.42 8.43 1bd3A1 LYS 85 HA 0.09 0.20 0.59 -0.75 4.32 4.44 1bd3A1 LYS 85 HB2 0.03 -0.06 -0.03 -0.04 1.87 1.77 1bd3A1 LYS 85 HB3 0.05 0.06 0.15 -0.04 1.79 2.01 1bd3A1 LYS 85 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 1bd3A1 LYS 85 HG3 0.02 0.35 -0.42 -0.04 1.46 1.37 1bd3A1 LYS 85 HD2 -0.06 0.08 -0.12 -0.04 1.69 1.55 1bd3A1 LYS 85 HD3 -0.02 -0.22 -0.03 -0.04 1.68 1.36 1bd3A1 LYS 85 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1bd3A1 LYS 85 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1bd3A1 LYS 86 H 0.06 0.77 -0.10 -0.55 8.42 8.59 1bd3A1 LYS 86 HA 0.04 0.13 0.67 -0.75 4.32 4.40 1bd3A1 LYS 86 HB2 0.05 0.01 -0.30 -0.04 1.87 1.58 1bd3A1 LYS 86 HB3 0.06 -0.05 -0.31 -0.04 1.79 1.45 1bd3A1 LYS 86 HG2 0.04 0.05 -0.36 -0.04 1.46 1.14 1bd3A1 LYS 86 HG3 0.03 0.02 0.01 -0.04 1.46 1.49 1bd3A1 LYS 86 HD2 0.05 -0.02 -0.13 -0.04 1.69 1.55 1bd3A1 LYS 86 HD3 0.06 0.00 -0.18 -0.04 1.68 1.52 1bd3A1 LYS 86 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 1bd3A1 LYS 86 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1bd3A1 GLU 87 H 0.02 0.21 0.15 -0.55 8.60 8.43 1bd3A1 GLU 87 HA -0.09 0.33 1.18 -0.75 4.29 4.97 1bd3A1 GLU 87 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.02 1bd3A1 GLU 87 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 1bd3A1 GLU 87 HG2 -0.23 0.12 0.04 -0.04 2.34 2.22 1bd3A1 GLU 87 HG3 -0.36 -0.04 -0.09 -0.04 2.34 1.80 1bd3A1 VAL 88 H -0.00 0.56 0.40 -0.55 8.24 8.65 1bd3A1 VAL 88 HA 0.01 0.23 0.97 -0.75 4.13 4.58 1bd3A1 VAL 88 HB 0.02 0.05 0.04 -0.04 2.12 2.18 1bd3A1 VAL 88 HG13 0.04 0.00 -0.22 -0.04 0.97 0.76 1bd3A1 VAL 88 HG23 0.10 -0.00 -0.17 -0.04 0.95 0.83 1bd3A1 THR 89 H 0.00 0.22 0.15 -0.55 8.28 8.11 1bd3A1 THR 89 HA -0.00 0.23 1.10 -0.75 4.39 4.97 1bd3A1 THR 89 HB -0.01 -0.02 -0.20 -0.04 4.32 4.05 1bd3A1 THR 89 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 1bd3A1 THR 90 H 0.00 0.77 0.28 -0.55 8.28 8.78 1bd3A1 THR 90 HA -0.03 0.14 0.52 -0.75 4.39 4.26 1bd3A1 THR 90 HB 0.00 0.24 0.10 -0.04 4.32 4.62 1bd3A1 THR 90 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1bd3A1 PRO 91 HA -0.01 0.15 0.48 -0.51 4.44 4.55 1bd3A1 PRO 91 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 1bd3A1 PRO 91 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1bd3A1 PRO 91 HG2 -0.03 0.04 0.09 -0.04 2.03 2.10 1bd3A1 PRO 91 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1bd3A1 PRO 91 HD2 -0.04 0.09 0.23 -0.04 3.68 3.92 1bd3A1 PRO 91 HD3 -0.03 0.22 0.13 -0.04 3.65 3.93 1bd3A1 LEU 92 H -0.01 0.08 -0.29 -0.55 8.37 7.60 1bd3A1 LEU 92 HA -0.00 0.12 0.39 -0.75 4.35 4.11 1bd3A1 LEU 92 HB2 -0.00 -0.06 0.02 -0.04 1.64 1.55 1bd3A1 LEU 92 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 1bd3A1 LEU 92 HG -0.00 0.01 0.01 -0.04 1.64 1.62 1bd3A1 LEU 92 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1bd3A1 LEU 92 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1bd3A1 ASP 93 H -0.01 0.37 -1.04 -0.55 8.40 7.18 1bd3A1 ASP 93 HA -0.00 0.10 0.22 -0.75 4.63 4.20 1bd3A1 ASP 93 HB2 -0.00 0.04 -0.46 -0.04 2.71 2.25 1bd3A1 ASP 93 HB3 0.00 -0.04 0.22 -0.04 2.70 2.83 1bd3A1 VAL 94 H 0.00 -0.02 -0.31 -0.55 8.24 7.36 1bd3A1 VAL 94 HA 0.01 0.19 0.80 -0.75 4.13 4.38 1bd3A1 VAL 94 HB 0.02 0.02 0.10 -0.04 2.12 2.21 1bd3A1 VAL 94 HG13 0.01 0.06 -0.14 -0.04 0.97 0.86 1bd3A1 VAL 94 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 1bd3A1 SER 95 H 0.00 0.13 0.15 -0.55 8.46 8.19 1bd3A1 SER 95 HA -0.02 0.26 1.04 -0.75 4.49 5.01 1bd3A1 SER 95 HB2 -0.08 0.04 -0.03 -0.04 3.95 3.84 1bd3A1 SER 95 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.86 1bd3A1 TYR 96 H -0.03 0.83 0.46 -0.55 8.29 9.00 1bd3A1 TYR 96 HA -0.09 0.14 0.89 -0.75 4.56 4.76 1bd3A1 TYR 96 HB2 -0.04 -0.00 -0.12 -0.04 3.06 2.85 1bd3A1 TYR 96 HB3 -0.06 -0.04 0.03 -0.04 2.98 2.88 1bd3A1 TYR 96 HD2 -0.01 -0.03 -0.13 -0.04 7.15 6.94 1bd3A1 TYR 96 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.73 1bd3A1 HIS 97 H -0.50 0.18 0.13 -0.55 8.41 7.67 1bd3A1 HIS 97 HA -0.13 0.13 1.03 -0.75 4.63 4.90 1bd3A1 HIS 97 HB2 -0.21 -0.02 0.18 -0.04 3.26 3.17 1bd3A1 HIS 97 HB3 -0.13 0.08 0.05 -0.04 3.20 3.15 1bd3A1 HIS 97 HD2 -0.04 0.02 -0.09 -0.04 6.97 6.81 1bd3A1 HIS 97 HE1 -0.02 -0.00 -0.08 -0.04 7.75 7.61 1bd3A1 GLY 98 H -0.02 0.82 0.43 -0.55 8.43 9.12 1bd3A1 GLY 98 HA2 -0.03 0.18 0.91 -0.51 4.01 4.56 1bd3A1 GLY 98 HA3 0.12 -0.03 0.39 -0.51 4.01 3.98 1bd3A1 VAL 99 H 0.07 0.33 0.22 -0.55 8.24 8.31 1bd3A1 VAL 99 HA 0.06 -0.05 0.56 -0.75 4.13 3.95 1bd3A1 VAL 99 HB 0.02 0.08 -0.12 -0.04 2.12 2.07 1bd3A1 VAL 99 HG13 -0.08 0.04 -0.32 -0.04 0.97 0.56 1bd3A1 VAL 99 HG23 -0.17 0.00 -0.24 -0.04 0.95 0.50 1bd3A1 SER 100 H 0.07 0.19 0.06 -0.55 8.46 8.23 1bd3A1 SER 100 HA 0.18 0.18 0.70 -0.75 4.49 4.80 1bd3A1 SER 100 HB2 0.11 0.08 0.02 -0.04 3.95 4.12 1bd3A1 SER 100 HB3 0.08 -0.08 -0.23 -0.04 3.93 3.66 1bd3A1 PHE 101 H 0.35 0.23 0.14 -0.55 8.34 8.50 1bd3A1 PHE 101 HA 0.04 0.19 0.94 -0.75 4.62 5.04 1bd3A1 PHE 101 HB2 -0.02 -0.03 0.16 -0.04 3.15 3.22 1bd3A1 PHE 101 HB3 -0.11 0.05 0.05 -0.04 3.06 3.00 1bd3A1 PHE 101 HD2 -0.08 -0.05 -0.15 -0.04 7.28 6.96 1bd3A1 PHE 101 HE2 -0.07 0.10 -0.19 -0.04 7.38 7.19 1bd3A1 PHE 101 HZ -0.14 0.02 -0.11 -0.04 7.32 7.06 1bd3A1 TYR 102 H -0.31 0.24 0.15 -0.55 8.29 7.82 1bd3A1 TYR 102 HA 0.05 0.22 0.88 -0.75 4.56 4.95 1bd3A1 TYR 102 HB2 0.02 0.00 0.13 -0.04 3.06 3.17 1bd3A1 TYR 102 HB3 0.01 -0.05 -0.08 -0.04 2.98 2.82 1bd3A1 TYR 102 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.97 1bd3A1 TYR 102 HE2 -0.08 0.00 -0.32 -0.04 6.85 6.41 1bd3A1 SER 103 H -0.31 0.10 -0.02 -0.55 8.46 7.68 1bd3A1 SER 103 HA -0.01 0.18 0.85 -0.75 4.49 4.75 1bd3A1 SER 103 HB2 -0.43 0.03 -0.05 -0.04 3.95 3.46 1bd3A1 SER 103 HB3 -0.13 0.04 0.13 -0.04 3.93 3.93 1bd3A1 LYS 104 H 0.17 0.19 0.24 -0.55 8.42 8.46 1bd3A1 LYS 104 HA 0.07 0.09 0.69 -0.75 4.32 4.42 1bd3A1 LYS 104 HB2 0.13 0.11 0.19 -0.04 1.87 2.25 1bd3A1 LYS 104 HB3 0.08 -0.01 0.04 -0.04 1.79 1.86 1bd3A1 LYS 104 HG2 0.11 0.01 0.11 -0.04 1.46 1.64 1bd3A1 LYS 104 HG3 0.07 -0.02 0.04 -0.04 1.46 1.51 1bd3A1 LYS 104 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 1bd3A1 LYS 104 HD3 0.07 0.06 -0.10 -0.04 1.68 1.67 1bd3A1 LYS 104 HE2 0.09 0.06 -0.01 -0.04 2.99 3.09 1bd3A1 LYS 104 HE3 0.07 -0.04 0.01 -0.04 2.99 2.98 1bd3A1 ILE 105 H 0.06 0.16 0.19 -0.55 8.25 8.11 1bd3A1 ILE 105 HA 0.17 0.24 1.03 -0.75 4.18 4.86 1bd3A1 ILE 105 HB 0.10 0.06 0.14 -0.04 1.89 2.15 1bd3A1 ILE 105 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 1bd3A1 ILE 105 HG13 0.03 -0.03 -0.30 -0.04 1.21 0.87 1bd3A1 ILE 105 HG23 -0.01 0.05 -0.32 -0.04 0.93 0.61 1bd3A1 ILE 105 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 1bd3A1 CYS 106 H 0.08 0.52 0.35 -0.55 8.50 8.90 1bd3A1 CYS 106 HA 0.03 0.06 0.51 -0.75 4.58 4.44 1bd3A1 CYS 106 HB2 0.02 0.01 0.06 -0.04 2.97 3.02 1bd3A1 CYS 106 HB3 0.04 0.09 -0.14 -0.04 2.97 2.92 1bd3A1 GLY 107 H 0.02 0.78 0.41 -0.55 8.43 9.09 1bd3A1 GLY 107 HA2 0.03 0.23 1.07 -0.51 4.01 4.83 1bd3A1 GLY 107 HA3 0.02 -0.02 0.37 -0.51 4.01 3.88 1bd3A1 VAL 108 H 0.02 0.78 0.32 -0.55 8.24 8.81 1bd3A1 VAL 108 HA 0.01 0.22 0.92 -0.75 4.13 4.53 1bd3A1 VAL 108 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 1bd3A1 VAL 108 HG13 -0.02 -0.02 -0.32 -0.04 0.97 0.56 1bd3A1 VAL 108 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.64 1bd3A1 SER 109 H 0.02 0.56 0.25 -0.55 8.46 8.74 1bd3A1 SER 109 HA 0.02 0.21 1.05 -0.75 4.49 5.02 1bd3A1 SER 109 HB2 0.04 -0.16 -0.43 -0.04 3.95 3.36 1bd3A1 SER 109 HB3 0.03 0.10 -0.19 -0.04 3.93 3.83 1bd3A1 ILE 110 H 0.02 0.50 0.30 -0.55 8.25 8.52 1bd3A1 ILE 110 HA 0.01 0.29 0.87 -0.75 4.18 4.59 1bd3A1 ILE 110 HB 0.01 -0.11 0.29 -0.04 1.89 2.04 1bd3A1 ILE 110 HG12 -0.01 0.11 -0.08 -0.04 1.49 1.47 1bd3A1 ILE 110 HG13 -0.05 -0.07 -0.09 -0.04 1.21 0.96 1bd3A1 ILE 110 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 1bd3A1 ILE 110 HD13 -0.06 0.02 -0.14 -0.04 0.88 0.67 1bd3A1 VAL 111 H 0.03 0.50 0.19 -0.55 8.24 8.41 1bd3A1 VAL 111 HA 0.03 -0.02 0.41 -0.75 4.13 3.79 1bd3A1 VAL 111 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1bd3A1 VAL 111 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.84 1bd3A1 VAL 111 HG23 0.06 0.03 -0.09 -0.04 0.95 0.91 1bd3A1 ARG 112 H 0.04 0.02 0.20 -0.55 8.46 8.17 1bd3A1 ARG 112 HA -0.01 0.08 0.42 -0.75 4.34 4.07 1bd3A1 ARG 112 HB2 0.04 -0.04 0.21 -0.04 1.90 2.08 1bd3A1 ARG 112 HB3 0.05 0.04 -0.17 -0.04 1.80 1.67 1bd3A1 ARG 112 HG2 -0.25 0.04 0.03 -0.04 1.67 1.45 1bd3A1 ARG 112 HG3 -0.09 0.03 0.01 -0.04 1.67 1.59 1bd3A1 ARG 112 HD2 -0.48 0.04 -0.04 -0.04 3.22 2.69 1bd3A1 ARG 112 HD3 -0.18 0.07 -0.03 -0.04 3.22 3.04 1bd3A1 ALA 113 H 0.13 0.08 0.18 -0.55 8.40 8.24 1bd3A1 ALA 113 HA 0.32 0.06 0.45 -0.75 4.34 4.42 1bd3A1 ALA 113 HB3 0.14 -0.00 0.16 -0.04 1.41 1.67 1bd3A1 GLY 114 H 0.06 0.63 -0.00 -0.55 8.43 8.58 1bd3A1 GLY 114 HA2 -0.00 -0.02 0.26 -0.51 4.01 3.74 1bd3A1 GLY 114 HA3 0.03 0.03 0.42 -0.51 4.01 3.99 1bd3A1 GLU 115 H 0.12 0.47 -0.46 -0.55 8.60 8.18 1bd3A1 GLU 115 HA 0.08 0.02 0.34 -0.75 4.29 3.97 1bd3A1 GLU 115 HB2 0.24 0.14 0.11 -0.04 2.09 2.54 1bd3A1 GLU 115 HB3 0.16 -0.01 0.04 -0.04 1.99 2.14 1bd3A1 GLU 115 HG2 0.06 0.01 -0.06 -0.04 2.34 2.31 1bd3A1 GLU 115 HG3 0.06 -0.11 -0.04 -0.04 2.34 2.22 1bd3A1 SER 116 H 0.08 0.39 -0.22 -0.55 8.46 8.16 1bd3A1 SER 116 HA -0.23 0.05 0.34 -0.75 4.49 3.90 1bd3A1 SER 116 HB2 -1.41 -0.00 0.04 -0.04 3.95 2.53 1bd3A1 SER 116 HB3 -0.76 -0.05 0.09 -0.04 3.93 3.17 1bd3A1 MET 117 H -0.04 0.50 -0.49 -0.55 8.47 7.89 1bd3A1 MET 117 HA -0.06 0.12 0.76 -0.75 4.52 4.59 1bd3A1 MET 117 HB2 -0.03 0.14 0.01 -0.04 2.15 2.23 1bd3A1 MET 117 HB3 -0.04 -0.01 0.05 -0.04 2.03 1.99 1bd3A1 MET 117 HG2 -0.11 0.00 -0.11 -0.04 2.63 2.37 1bd3A1 MET 117 HG3 -0.12 -0.03 -0.11 -0.04 2.56 2.26 1bd3A1 MET 117 HE3 -0.09 0.02 -0.21 -0.04 2.10 1.77 1bd3A1 GLU 118 H 0.02 0.55 -0.18 -0.55 8.60 8.45 1bd3A1 GLU 118 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1bd3A1 GLU 118 HB2 0.06 0.18 0.13 -0.04 2.09 2.42 1bd3A1 GLU 118 HB3 0.04 0.00 -0.07 -0.04 1.99 1.93 1bd3A1 GLU 118 HG2 0.03 0.01 -0.03 -0.04 2.34 2.32 1bd3A1 GLU 118 HG3 0.04 -0.02 0.00 -0.04 2.34 2.31 1bd3A1 SER 119 H 0.03 0.23 -0.29 -0.55 8.46 7.89 1bd3A1 SER 119 HA 0.03 0.08 0.34 -0.75 4.49 4.19 1bd3A1 SER 119 HB2 0.04 0.04 -0.09 -0.04 3.95 3.90 1bd3A1 SER 119 HB3 0.05 0.02 0.02 -0.04 3.93 3.98 1bd3A1 GLY 120 H 0.00 0.15 -0.30 -0.55 8.43 7.73 1bd3A1 GLY 120 HA2 -0.02 0.07 0.35 -0.51 4.01 3.90 1bd3A1 GLY 120 HA3 -0.02 0.07 0.20 -0.51 4.01 3.75 1bd3A1 LEU 121 H -0.01 0.38 -0.22 -0.55 8.37 7.98 1bd3A1 LEU 121 HA -0.02 0.05 0.32 -0.75 4.35 3.94 1bd3A1 LEU 121 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 1bd3A1 LEU 121 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 1bd3A1 LEU 121 HG -0.01 0.03 -0.19 -0.04 1.64 1.43 1bd3A1 LEU 121 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1bd3A1 LEU 121 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 1bd3A1 ARG 122 H 0.00 0.54 -0.19 -0.55 8.46 8.27 1bd3A1 ARG 122 HA 0.00 0.17 0.41 -0.75 4.34 4.16 1bd3A1 ARG 122 HB2 0.01 0.07 0.09 -0.04 1.90 2.03 1bd3A1 ARG 122 HB3 0.01 -0.08 -0.02 -0.04 1.80 1.67 1bd3A1 ARG 122 HG2 0.01 0.00 -0.01 -0.04 1.67 1.64 1bd3A1 ARG 122 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.58 1bd3A1 ARG 122 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1bd3A1 ARG 122 HD3 0.01 -0.12 0.10 -0.04 3.22 3.17 1bd3A1 ALA 123 H -0.01 0.32 -0.56 -0.55 8.40 7.60 1bd3A1 ALA 123 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1bd3A1 ALA 123 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1bd3A1 VAL 124 H -0.02 0.32 -0.22 -0.55 8.24 7.77 1bd3A1 VAL 124 HA -0.03 0.17 0.91 -0.75 4.13 4.43 1bd3A1 VAL 124 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 1bd3A1 VAL 124 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 1bd3A1 VAL 124 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.82 1bd3A1 CYS 125 H -0.02 0.50 -0.15 -0.55 8.50 8.29 1bd3A1 CYS 125 HA -0.03 0.15 0.86 -0.75 4.58 4.80 1bd3A1 CYS 125 HB2 -0.02 0.04 0.13 -0.04 2.97 3.08 1bd3A1 CYS 125 HB3 -0.02 -0.02 0.02 -0.04 2.97 2.91 1bd3A1 ARG 126 H -0.01 0.15 -0.09 -0.55 8.46 7.96 1bd3A1 ARG 126 HA -0.00 0.13 0.39 -0.75 4.34 4.10 1bd3A1 ARG 126 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 1bd3A1 ARG 126 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 1bd3A1 ARG 126 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 1bd3A1 ARG 126 HG3 -0.01 0.13 -0.01 -0.04 1.67 1.74 1bd3A1 ARG 126 HD2 -0.01 0.08 -0.02 -0.04 3.22 3.24 1bd3A1 ARG 126 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 1bd3A1 GLY 127 H 0.01 0.11 0.21 -0.55 8.43 8.21 1bd3A1 GLY 127 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1bd3A1 GLY 127 HA3 0.01 0.00 0.36 -0.51 4.01 3.88 1bd3A1 VAL 128 H 0.01 0.38 -0.31 -0.55 8.24 7.76 1bd3A1 VAL 128 HA 0.01 0.03 0.34 -0.75 4.13 3.76 1bd3A1 VAL 128 HB 0.00 0.09 -0.00 -0.04 2.12 2.16 1bd3A1 VAL 128 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 1bd3A1 VAL 128 HG23 0.01 0.01 -0.09 -0.04 0.95 0.85 1bd3A1 ARG 129 H 0.02 0.15 0.22 -0.55 8.46 8.29 1bd3A1 ARG 129 HA 0.02 0.07 0.56 -0.75 4.34 4.23 1bd3A1 ARG 129 HB2 0.02 0.05 0.21 -0.04 1.90 2.14 1bd3A1 ARG 129 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 1bd3A1 ARG 129 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 1bd3A1 ARG 129 HG3 0.02 0.07 0.14 -0.04 1.67 1.85 1bd3A1 ARG 129 HD2 0.02 0.06 0.06 -0.04 3.22 3.33 1bd3A1 ARG 129 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 1bd3A1 ILE 130 H 0.02 0.17 0.20 -0.55 8.25 8.09 1bd3A1 ILE 130 HA 0.02 0.29 1.11 -0.75 4.18 4.85 1bd3A1 ILE 130 HB 0.03 -0.05 0.16 -0.04 1.89 1.98 1bd3A1 ILE 130 HG12 0.02 0.17 -0.16 -0.04 1.49 1.48 1bd3A1 ILE 130 HG13 0.03 -0.06 -0.05 -0.04 1.21 1.08 1bd3A1 ILE 130 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.67 1bd3A1 ILE 130 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1bd3A1 GLY 131 H 0.01 0.76 0.50 -0.55 8.43 9.15 1bd3A1 GLY 131 HA2 0.00 0.29 0.99 -0.51 4.01 4.78 1bd3A1 GLY 131 HA3 -0.01 -0.04 0.43 -0.51 4.01 3.88 1bd3A1 LYS 132 H -0.01 0.54 0.32 -0.55 8.42 8.71 1bd3A1 LYS 132 HA 0.03 0.18 0.96 -0.75 4.32 4.74 1bd3A1 LYS 132 HB2 0.11 0.03 0.08 -0.04 1.87 2.05 1bd3A1 LYS 132 HB3 0.14 -0.06 -0.05 -0.04 1.79 1.78 1bd3A1 LYS 132 HG2 0.06 -0.07 -0.04 -0.04 1.46 1.37 1bd3A1 LYS 132 HG3 0.05 0.10 -0.40 -0.04 1.46 1.17 1bd3A1 LYS 132 HD2 0.10 0.04 -0.07 -0.04 1.69 1.72 1bd3A1 LYS 132 HD3 0.08 -0.05 -0.06 -0.04 1.68 1.60 1bd3A1 LYS 132 HE2 0.05 0.06 -0.12 -0.04 2.99 2.94 1bd3A1 LYS 132 HE3 0.05 0.02 -0.06 -0.04 2.99 2.96 1bd3A1 ILE 133 H 0.03 0.50 0.29 -0.55 8.25 8.52 1bd3A1 ILE 133 HA -0.01 0.24 1.03 -0.75 4.18 4.69 1bd3A1 ILE 133 HB -0.02 -0.01 0.09 -0.04 1.89 1.90 1bd3A1 ILE 133 HG12 -0.05 0.04 -0.02 -0.04 1.49 1.42 1bd3A1 ILE 133 HG13 -0.04 -0.06 -0.48 -0.04 1.21 0.59 1bd3A1 ILE 133 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1bd3A1 ILE 133 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 1bd3A1 LEU 134 H 0.10 0.95 0.35 -0.55 8.37 9.23 1bd3A1 LEU 134 HA 0.04 0.14 0.99 -0.75 4.35 4.76 1bd3A1 LEU 134 HB2 0.10 -0.01 0.02 -0.04 1.64 1.70 1bd3A1 LEU 134 HB3 0.17 -0.03 0.21 -0.04 1.64 1.95 1bd3A1 LEU 134 HG 0.03 -0.06 -0.23 -0.04 1.64 1.34 1bd3A1 LEU 134 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1bd3A1 LEU 134 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1bd3A1 ILE 135 H 0.01 0.30 0.21 -0.55 8.25 8.22 1bd3A1 ILE 135 HA -0.00 0.25 1.13 -0.75 4.18 4.80 1bd3A1 ILE 135 HB -0.02 -0.05 0.08 -0.04 1.89 1.86 1bd3A1 ILE 135 HG12 -0.03 -0.00 -0.20 -0.04 1.49 1.21 1bd3A1 ILE 135 HG13 -0.02 0.06 -0.14 -0.04 1.21 1.06 1bd3A1 ILE 135 HG23 -0.03 -0.02 -0.32 -0.04 0.93 0.52 1bd3A1 ILE 135 HD13 -0.04 -0.00 -0.24 -0.04 0.88 0.55 1bd3A1 GLN 136 H -0.01 0.63 0.31 -0.55 8.47 8.86 1bd3A1 GLN 136 HA -0.01 0.14 0.95 -0.75 4.36 4.69 1bd3A1 GLN 136 HB2 -0.00 -0.04 -0.22 -0.04 2.15 1.85 1bd3A1 GLN 136 HB3 -0.01 0.02 -0.09 -0.04 2.02 1.90 1bd3A1 GLN 136 HG2 -0.01 0.06 -0.07 -0.04 2.40 2.34 1bd3A1 GLN 136 HG3 -0.01 -0.07 0.12 -0.04 2.39 2.39 1bd3A1 GLN 136 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1bd3A1 GLN 136 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 1bd3A1 ARG 137 H -0.02 0.11 0.06 -0.55 8.46 8.06 1bd3A1 ARG 137 HA -0.03 0.31 0.29 -0.75 4.34 4.16 1bd3A1 ARG 137 HB2 -0.04 -0.06 -0.00 -0.04 1.90 1.75 1bd3A1 ARG 137 HB3 -0.05 0.08 -0.34 -0.04 1.80 1.45 1bd3A1 ARG 137 HG2 -0.05 0.03 -0.34 -0.04 1.67 1.26 1bd3A1 ARG 137 HG3 -0.05 -0.14 -0.13 -0.04 1.67 1.31 1bd3A1 ARG 137 HD2 -0.09 -0.05 -0.03 -0.04 3.22 3.00 1bd3A1 ARG 137 HD3 -0.10 0.35 0.03 -0.04 3.22 3.46 1bd3A1 ASP 138 H -0.02 0.73 0.17 -0.55 8.40 8.73 1bd3A1 ASP 138 HA -0.01 0.07 0.37 -0.75 4.63 4.30 1bd3A1 ASP 138 HB2 -0.01 0.17 0.12 -0.04 2.71 2.95 1bd3A1 ASP 138 HB3 -0.02 -0.18 0.15 -0.04 2.70 2.61 1bd3A1 GLU 139 H -0.01 0.16 0.18 -0.55 8.60 8.39 1bd3A1 GLU 139 HA -0.01 0.16 0.32 -0.75 4.29 4.00 1bd3A1 GLU 139 HB2 -0.00 0.01 0.01 -0.04 2.09 2.07 1bd3A1 GLU 139 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 1bd3A1 GLU 139 HG2 -0.00 0.05 0.07 -0.04 2.34 2.42 1bd3A1 GLU 139 HG3 -0.01 -0.10 0.19 -0.04 2.34 2.38 1bd3A1 THR 140 H -0.01 -0.15 -0.40 -0.55 8.28 7.17 1bd3A1 THR 140 HA -0.00 0.26 0.87 -0.75 4.39 4.76 1bd3A1 THR 140 HB -0.01 -0.12 0.09 -0.04 4.32 4.24 1bd3A1 THR 140 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 1bd3A1 THR 141 H -0.01 -0.11 0.02 -0.55 8.28 7.64 1bd3A1 THR 141 HA -0.01 0.18 0.47 -0.75 4.39 4.27 1bd3A1 THR 141 HB -0.01 -0.10 0.13 -0.04 4.32 4.30 1bd3A1 THR 141 HG23 -0.02 -0.10 -0.05 -0.04 1.22 1.02 1bd3A1 ALA 142 H -0.02 0.58 -0.23 -0.55 8.40 8.17 1bd3A1 ALA 142 HA -0.05 0.08 0.19 -0.75 4.34 3.81 1bd3A1 ALA 142 HB3 -0.06 0.07 -0.00 -0.04 1.41 1.38 1bd3A1 GLU 143 H -0.03 -0.04 -0.52 -0.55 8.60 7.47 1bd3A1 GLU 143 HA -0.04 0.40 1.41 -0.75 4.29 5.30 1bd3A1 GLU 143 HB2 -0.03 0.10 0.08 -0.04 2.09 2.20 1bd3A1 GLU 143 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.93 1bd3A1 GLU 143 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 1bd3A1 GLU 143 HG3 -0.02 0.03 -0.04 -0.04 2.34 2.27 1bd3A1 PRO 144 HA -0.03 0.09 0.29 -0.51 4.44 4.27 1bd3A1 PRO 144 HB2 -0.03 0.06 0.04 -0.04 2.28 2.31 1bd3A1 PRO 144 HB3 -0.04 -0.03 -0.12 -0.04 2.02 1.79 1bd3A1 PRO 144 HG2 -0.04 0.06 -0.04 -0.04 2.03 1.98 1bd3A1 PRO 144 HG3 -0.05 -0.04 -0.09 -0.04 2.03 1.81 1bd3A1 PRO 144 HD2 -0.03 0.14 0.18 -0.04 3.68 3.94 1bd3A1 PRO 144 HD3 -0.05 0.25 0.28 -0.04 3.65 4.09 1bd3A1 LYS 145 H -0.02 0.58 0.35 -0.55 8.42 8.78 1bd3A1 LYS 145 HA -0.02 0.19 0.90 -0.75 4.32 4.64 1bd3A1 LYS 145 HB2 -0.01 -0.05 -0.06 -0.04 1.87 1.72 1bd3A1 LYS 145 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 1bd3A1 LYS 145 HG2 -0.02 0.02 -0.34 -0.04 1.46 1.08 1bd3A1 LYS 145 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.33 1bd3A1 LYS 145 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.65 1bd3A1 LYS 145 HD3 -0.01 -0.00 -0.15 -0.04 1.68 1.47 1bd3A1 LYS 145 HE2 -0.01 -0.11 -0.02 -0.04 2.99 2.82 1bd3A1 LYS 145 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 1bd3A1 LEU 146 H -0.01 0.20 0.12 -0.55 8.37 8.13 1bd3A1 LEU 146 HA -0.01 0.08 0.66 -0.75 4.35 4.33 1bd3A1 LEU 146 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 1bd3A1 LEU 146 HB3 -0.02 0.01 0.15 -0.04 1.64 1.75 1bd3A1 LEU 146 HG -0.02 0.00 -0.36 -0.04 1.64 1.23 1bd3A1 LEU 146 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.79 1bd3A1 LEU 146 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.73 1bd3A1 ILE 147 H 0.03 0.65 0.45 -0.55 8.25 8.82 1bd3A1 ILE 147 HA 0.03 0.16 0.82 -0.75 4.18 4.44 1bd3A1 ILE 147 HB 0.04 0.01 0.02 -0.04 1.89 1.92 1bd3A1 ILE 147 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 1bd3A1 ILE 147 HG13 0.01 0.04 -0.11 -0.04 1.21 1.10 1bd3A1 ILE 147 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1bd3A1 ILE 147 HD13 0.00 0.05 -0.10 -0.04 0.88 0.79 1bd3A1 TYR 148 H 0.10 0.35 0.29 -0.55 8.29 8.48 1bd3A1 TYR 148 HA -0.01 0.16 0.62 -0.75 4.56 4.57 1bd3A1 TYR 148 HB2 -0.01 0.15 -0.13 -0.04 3.06 3.02 1bd3A1 TYR 148 HB3 -0.02 -0.13 -0.04 -0.04 2.98 2.75 1bd3A1 TYR 148 HD2 -0.01 -0.05 -0.14 -0.04 7.15 6.91 1bd3A1 TYR 148 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.70 1bd3A1 GLU 149 H -0.62 0.36 0.20 -0.55 8.60 7.99 1bd3A1 GLU 149 HA -0.24 0.27 0.80 -0.75 4.29 4.37 1bd3A1 GLU 149 HB2 -0.13 0.04 0.08 -0.04 2.09 2.04 1bd3A1 GLU 149 HB3 -0.11 -0.01 -0.15 -0.04 1.99 1.67 1bd3A1 GLU 149 HG2 -0.10 0.02 -0.10 -0.04 2.34 2.11 1bd3A1 GLU 149 HG3 -0.20 -0.05 0.07 -0.04 2.34 2.12 1bd3A1 LYS 150 H -0.17 0.57 0.19 -0.55 8.42 8.46 1bd3A1 LYS 150 HA -0.17 0.12 0.73 -0.75 4.32 4.25 1bd3A1 LYS 150 HB2 -0.19 -0.08 -0.11 -0.04 1.87 1.44 1bd3A1 LYS 150 HB3 -0.02 0.00 0.18 -0.04 1.79 1.91 1bd3A1 LYS 150 HG2 -0.13 0.06 0.08 -0.04 1.46 1.42 1bd3A1 LYS 150 HG3 0.05 -0.03 0.01 -0.04 1.46 1.46 1bd3A1 LYS 150 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 1bd3A1 LYS 150 HD3 -0.07 0.03 0.11 -0.04 1.68 1.71 1bd3A1 LYS 150 HE2 -0.03 0.01 0.05 -0.04 2.99 2.98 1bd3A1 LYS 150 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1bd3A1 LEU 151 H -0.08 0.21 0.10 -0.55 8.37 8.06 1bd3A1 LEU 151 HA -0.03 0.17 1.03 -0.75 4.35 4.77 1bd3A1 LEU 151 HB2 -0.05 0.05 -0.06 -0.04 1.64 1.54 1bd3A1 LEU 151 HB3 -0.03 0.08 0.06 -0.04 1.64 1.70 1bd3A1 LEU 151 HG -0.08 -0.18 -0.27 -0.04 1.64 1.07 1bd3A1 LEU 151 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 1bd3A1 LEU 151 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.65 1bd3A1 PRO 152 HA -0.00 0.07 0.48 -0.51 4.44 4.47 1bd3A1 PRO 152 HB2 0.00 -0.08 -0.13 -0.04 2.28 2.04 1bd3A1 PRO 152 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 1bd3A1 PRO 152 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 1bd3A1 PRO 152 HG3 0.01 0.11 -0.07 -0.04 2.03 2.04 1bd3A1 PRO 152 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1bd3A1 PRO 152 HD3 -0.00 0.21 -0.04 -0.04 3.65 3.77 1bd3A1 ALA 153 H -0.00 0.15 0.18 -0.55 8.40 8.18 1bd3A1 ALA 153 HA -0.01 0.13 0.36 -0.75 4.34 4.06 1bd3A1 ALA 153 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1bd3A1 ASP 154 H 0.00 0.06 -0.34 -0.55 8.40 7.57 1bd3A1 ASP 154 HA -0.00 0.28 0.93 -0.75 4.63 5.08 1bd3A1 ASP 154 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 1bd3A1 ASP 154 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 1bd3A1 ILE 155 H -0.01 0.48 -0.43 -0.55 8.25 7.74 1bd3A1 ILE 155 HA 0.00 0.04 0.18 -0.75 4.18 3.65 1bd3A1 ILE 155 HB -0.02 0.06 0.02 -0.04 1.89 1.92 1bd3A1 ILE 155 HG12 -0.03 0.05 -0.21 -0.04 1.49 1.26 1bd3A1 ILE 155 HG13 -0.01 0.00 -0.10 -0.04 1.21 1.07 1bd3A1 ILE 155 HG23 -0.03 0.02 -0.21 -0.04 0.93 0.67 1bd3A1 ILE 155 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1bd3A1 ARG 156 H -0.02 0.10 -0.50 -0.55 8.46 7.48 1bd3A1 ARG 156 HA -0.05 0.03 0.01 -0.75 4.34 3.58 1bd3A1 ARG 156 HB2 -0.03 0.11 -0.02 -0.04 1.90 1.91 1bd3A1 ARG 156 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.71 1bd3A1 ARG 156 HG2 -0.01 -0.09 -0.13 -0.04 1.67 1.40 1bd3A1 ARG 156 HG3 -0.03 0.05 -0.59 -0.04 1.67 1.06 1bd3A1 ARG 156 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.19 1bd3A1 ARG 156 HD3 -0.02 0.06 0.02 -0.04 3.22 3.24 1bd3A1 GLU 157 H -0.01 0.49 -0.44 -0.55 8.60 8.10 1bd3A1 GLU 157 HA -0.02 0.19 0.83 -0.75 4.29 4.53 1bd3A1 GLU 157 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1bd3A1 GLU 157 HB3 0.02 -0.05 0.16 -0.04 1.99 2.09 1bd3A1 GLU 157 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.18 1bd3A1 GLU 157 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 1bd3A1 ARG 158 H -0.02 0.57 -0.29 -0.55 8.46 8.17 1bd3A1 ARG 158 HA 0.13 0.22 1.11 -0.75 4.34 5.04 1bd3A1 ARG 158 HB2 0.08 0.03 -0.30 -0.04 1.90 1.67 1bd3A1 ARG 158 HB3 0.12 -0.01 -0.39 -0.04 1.80 1.48 1bd3A1 ARG 158 HG2 0.05 -0.02 -0.46 -0.04 1.67 1.20 1bd3A1 ARG 158 HG3 0.02 0.09 -0.11 -0.04 1.67 1.63 1bd3A1 ARG 158 HD2 0.02 -0.18 -0.40 -0.04 3.22 2.62 1bd3A1 ARG 158 HD3 0.03 -0.01 -0.28 -0.04 3.22 2.92 1bd3A1 TRP 159 H 0.43 0.59 0.40 -0.55 7.97 8.84 1bd3A1 TRP 159 HA -0.00 0.20 0.76 -0.75 4.62 4.82 1bd3A1 TRP 159 HB2 -0.00 -0.08 0.17 -0.04 3.23 3.28 1bd3A1 TRP 159 HB3 0.00 0.04 0.01 -0.04 3.23 3.24 1bd3A1 TRP 159 HD1 -0.02 0.09 0.12 -0.04 7.22 7.37 1bd3A1 TRP 159 HE1 -0.03 -0.05 0.02 -0.04 10.20 10.10 1bd3A1 TRP 159 HE3 0.02 0.03 -0.07 -0.04 7.59 7.52 1bd3A1 TRP 159 HZ2 -0.01 -0.07 0.01 -0.04 7.44 7.33 1bd3A1 TRP 159 HZ3 0.03 0.10 -0.00 -0.04 7.13 7.21 1bd3A1 TRP 159 HH2 0.01 0.00 0.03 -0.04 7.19 7.19 1bd3A1 VAL 160 H 0.06 0.66 0.31 -0.55 8.24 8.72 1bd3A1 VAL 160 HA 0.07 0.21 0.94 -0.75 4.13 4.60 1bd3A1 VAL 160 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1bd3A1 VAL 160 HG13 -0.01 -0.05 -0.32 -0.04 0.97 0.55 1bd3A1 VAL 160 HG23 -0.02 0.04 -0.25 -0.04 0.95 0.67 1bd3A1 MET 161 H 0.07 0.67 0.33 -0.55 8.47 8.99 1bd3A1 MET 161 HA 0.08 0.23 0.77 -0.75 4.52 4.84 1bd3A1 MET 161 HB2 0.05 0.11 0.16 -0.04 2.15 2.42 1bd3A1 MET 161 HB3 0.03 -0.17 0.23 -0.04 2.03 2.08 1bd3A1 MET 161 HG2 0.01 -0.08 -0.04 -0.04 2.63 2.48 1bd3A1 MET 161 HG3 0.04 0.08 0.01 -0.04 2.56 2.64 1bd3A1 MET 161 HE3 0.08 -0.01 -0.16 -0.04 2.10 1.97 1bd3A1 LEU 162 H 0.09 0.63 0.18 -0.55 8.37 8.72 1bd3A1 LEU 162 HA 0.03 0.15 0.77 -0.75 4.35 4.55 1bd3A1 LEU 162 HB2 -0.02 0.03 -0.07 -0.04 1.64 1.54 1bd3A1 LEU 162 HB3 0.09 -0.02 0.07 -0.04 1.64 1.74 1bd3A1 LEU 162 HG -0.06 -0.06 -0.25 -0.04 1.64 1.23 1bd3A1 LEU 162 HD13 -0.07 0.02 -0.12 -0.04 0.93 0.72 1bd3A1 LEU 162 HD23 -0.30 -0.01 -0.12 -0.04 0.89 0.42 1bd3A1 LEU 163 H 0.04 0.73 0.40 -0.55 8.37 9.00 1bd3A1 LEU 163 HA 0.08 0.32 1.12 -0.75 4.35 5.12 1bd3A1 LEU 163 HB2 0.02 -0.16 0.16 -0.04 1.64 1.63 1bd3A1 LEU 163 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.58 1bd3A1 LEU 163 HG 0.03 0.16 -0.08 -0.04 1.64 1.70 1bd3A1 LEU 163 HD13 0.01 -0.03 -0.21 -0.04 0.93 0.66 1bd3A1 LEU 163 HD23 0.01 0.02 -0.28 -0.04 0.89 0.61 1bd3A1 ASP 164 H 0.10 0.67 0.16 -0.55 8.40 8.78 1bd3A1 ASP 164 HA 0.02 -0.03 0.69 -0.75 4.63 4.56 1bd3A1 ASP 164 HB2 0.09 0.05 -0.32 -0.04 2.71 2.49 1bd3A1 ASP 164 HB3 0.31 0.07 0.05 -0.04 2.70 3.09 1bd3A1 PRO 165 HA -0.26 0.02 0.51 -0.51 4.44 4.20 1bd3A1 PRO 165 HB2 -0.67 -0.05 -0.01 -0.04 2.28 1.51 1bd3A1 PRO 165 HB3 -1.11 0.09 0.08 -0.04 2.02 1.05 1bd3A1 PRO 165 HG2 -0.31 -0.06 -0.01 -0.04 2.03 1.61 1bd3A1 PRO 165 HG3 -0.41 0.16 -0.02 -0.04 2.03 1.71 1bd3A1 PRO 165 HD2 -0.05 -0.02 0.06 -0.04 3.68 3.63 1bd3A1 PRO 165 HD3 -0.07 0.19 -0.15 -0.04 3.65 3.58 1bd3A1 MET 166 H -0.03 0.08 -0.11 -0.55 8.47 7.86 1bd3A1 MET 166 HA -0.02 0.46 1.27 -0.75 4.52 5.47 1bd3A1 MET 166 HB2 0.06 -0.07 0.02 -0.04 2.15 2.12 1bd3A1 MET 166 HB3 0.07 -0.01 0.05 -0.04 2.03 2.10 1bd3A1 MET 166 HG2 -0.01 0.11 -0.30 -0.04 2.63 2.39 1bd3A1 MET 166 HG3 0.07 -0.10 -0.01 -0.04 2.56 2.47 1bd3A1 MET 166 HE3 0.16 0.00 -0.01 -0.04 2.10 2.21 1bd3A1 CYS 167 H 0.04 0.43 0.16 -0.55 8.50 8.58 1bd3A1 CYS 167 HA 0.09 -0.02 0.72 -0.75 4.58 4.63 1bd3A1 CYS 167 HB2 0.26 0.16 -0.21 -0.04 2.97 3.14 1bd3A1 CYS 167 HB3 0.08 0.01 0.18 -0.04 2.97 3.19 1bd3A1 ALA 168 H 0.04 0.05 0.04 -0.55 8.40 7.99 1bd3A1 ALA 168 HA 0.05 0.16 0.80 -0.75 4.34 4.60 1bd3A1 ALA 168 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 1bd3A1 THR 169 H 0.01 0.12 0.17 -0.55 8.28 8.03 1bd3A1 THR 169 HA 0.03 0.21 0.53 -0.75 4.39 4.40 1bd3A1 THR 169 HB -0.01 0.14 0.08 -0.04 4.32 4.50 1bd3A1 THR 169 HG23 0.01 0.03 0.04 -0.04 1.22 1.25 1bd3A1 ALA 170 H -0.00 -0.12 -0.13 -0.55 8.40 7.61 1bd3A1 ALA 170 HA -0.02 -0.07 0.24 -0.75 4.34 3.73 1bd3A1 ALA 170 HB3 -0.02 0.12 0.01 -0.04 1.41 1.48 1bd3A1 GLY 171 H -0.04 -0.03 -0.29 -0.55 8.43 7.53 1bd3A1 GLY 171 HA2 -0.04 0.22 0.34 -0.51 4.01 4.02 1bd3A1 GLY 171 HA3 -0.05 0.09 0.24 -0.51 4.01 3.78 1bd3A1 SER 172 H -0.05 -0.00 -0.07 -0.55 8.46 7.79 1bd3A1 SER 172 HA -0.05 0.13 0.36 -0.75 4.49 4.17 1bd3A1 SER 172 HB2 -0.04 0.08 -0.03 -0.04 3.95 3.91 1bd3A1 SER 172 HB3 -0.04 0.07 0.04 -0.04 3.93 3.96 1bd3A1 VAL 173 H -0.11 -0.03 -0.24 -0.55 8.24 7.32 1bd3A1 VAL 173 HA -0.22 0.06 0.29 -0.75 4.13 3.50 1bd3A1 VAL 173 HB -0.37 -0.03 0.02 -0.04 2.12 1.70 1bd3A1 VAL 173 HG13 -0.26 -0.01 -0.06 -0.04 0.97 0.59 1bd3A1 VAL 173 HG23 -0.95 0.04 -0.10 -0.04 0.95 -0.11 1bd3A1 CYS 174 H -0.09 0.49 -0.33 -0.55 8.50 8.02 1bd3A1 CYS 174 HA -0.04 0.07 0.36 -0.75 4.58 4.22 1bd3A1 CYS 174 HB2 -0.00 0.06 0.13 -0.04 2.97 3.11 1bd3A1 CYS 174 HB3 0.13 -0.00 0.01 -0.04 2.97 3.06 1bd3A1 LYS 175 H -0.06 0.44 -0.24 -0.55 8.42 8.00 1bd3A1 LYS 175 HA -0.03 0.05 0.37 -0.75 4.32 3.96 1bd3A1 LYS 175 HB2 -0.04 0.06 0.06 -0.04 1.87 1.91 1bd3A1 LYS 175 HB3 -0.05 -0.01 -0.00 -0.04 1.79 1.68 1bd3A1 LYS 175 HG2 -0.03 -0.09 -0.27 -0.04 1.46 1.03 1bd3A1 LYS 175 HG3 -0.03 -0.05 -0.05 -0.04 1.46 1.28 1bd3A1 LYS 175 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1bd3A1 LYS 175 HD3 -0.02 0.21 -0.06 -0.04 1.68 1.77 1bd3A1 LYS 175 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1bd3A1 LYS 175 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 1bd3A1 ALA 176 H -0.11 0.53 -0.13 -0.55 8.40 8.14 1bd3A1 ALA 176 HA -0.09 -0.04 0.29 -0.75 4.34 3.75 1bd3A1 ALA 176 HB3 -0.13 0.00 -0.00 -0.04 1.41 1.24 1bd3A1 ILE 177 H -0.24 0.64 -0.21 -0.55 8.25 7.88 1bd3A1 ILE 177 HA -0.28 -0.01 0.34 -0.75 4.18 3.48 1bd3A1 ILE 177 HB -0.72 0.10 0.08 -0.04 1.89 1.31 1bd3A1 ILE 177 HG12 -0.35 -0.01 -0.05 -0.04 1.49 1.04 1bd3A1 ILE 177 HG13 -0.36 -0.03 -0.02 -0.04 1.21 0.76 1bd3A1 ILE 177 HG23 -0.90 0.00 -0.12 -0.04 0.93 -0.13 1bd3A1 ILE 177 HD13 -0.39 -0.01 -0.12 -0.04 0.88 0.32 1bd3A1 GLU 178 H -0.15 0.54 -0.17 -0.55 8.60 8.27 1bd3A1 GLU 178 HA -0.04 0.02 0.36 -0.75 4.29 3.88 1bd3A1 GLU 178 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 1bd3A1 GLU 178 HB3 -0.02 0.10 0.19 -0.04 1.99 2.22 1bd3A1 GLU 178 HG2 -0.01 -0.01 -0.34 -0.04 2.34 1.93 1bd3A1 GLU 178 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.31 1bd3A1 VAL 179 H -0.08 0.53 -0.16 -0.55 8.24 7.98 1bd3A1 VAL 179 HA -0.05 0.03 0.39 -0.75 4.13 3.75 1bd3A1 VAL 179 HB -0.05 -0.04 0.04 -0.04 2.12 2.04 1bd3A1 VAL 179 HG13 -0.05 0.04 -0.01 -0.04 0.97 0.92 1bd3A1 VAL 179 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.71 1bd3A1 LEU 180 H -0.11 0.50 -0.18 -0.55 8.37 8.03 1bd3A1 LEU 180 HA -0.07 -0.02 0.31 -0.75 4.35 3.81 1bd3A1 LEU 180 HB2 -0.14 0.13 0.10 -0.04 1.64 1.69 1bd3A1 LEU 180 HB3 -0.10 -0.00 -0.14 -0.04 1.64 1.35 1bd3A1 LEU 180 HG -0.08 0.01 -0.12 -0.04 1.64 1.41 1bd3A1 LEU 180 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.67 1bd3A1 LEU 180 HD23 -0.11 0.05 -0.16 -0.04 0.89 0.63 1bd3A1 LEU 181 H -0.11 0.62 -0.17 -0.55 8.37 8.16 1bd3A1 LEU 181 HA -0.07 0.18 0.44 -0.75 4.35 4.15 1bd3A1 LEU 181 HB2 -0.05 0.12 0.14 -0.04 1.64 1.81 1bd3A1 LEU 181 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.55 1bd3A1 LEU 181 HG -0.19 0.11 -0.02 -0.04 1.64 1.50 1bd3A1 LEU 181 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.95 1bd3A1 LEU 181 HD23 -0.08 -0.04 -0.08 -0.04 0.89 0.66 1bd3A1 ARG 182 H -0.05 0.47 -0.27 -0.55 8.46 8.05 1bd3A1 ARG 182 HA -0.02 0.03 0.45 -0.75 4.34 4.04 1bd3A1 ARG 182 HB2 -0.03 0.12 0.14 -0.04 1.90 2.09 1bd3A1 ARG 182 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 1bd3A1 ARG 182 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 1bd3A1 ARG 182 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.65 1bd3A1 ARG 182 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1bd3A1 ARG 182 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 1bd3A1 LEU 183 H -0.05 0.33 -0.42 -0.55 8.37 7.69 1bd3A1 LEU 183 HA -0.03 0.07 0.59 -0.75 4.35 4.23 1bd3A1 LEU 183 HB2 -0.05 0.13 0.11 -0.04 1.64 1.79 1bd3A1 LEU 183 HB3 -0.04 -0.09 0.02 -0.04 1.64 1.50 1bd3A1 LEU 183 HG -0.04 -0.05 -0.01 -0.04 1.64 1.50 1bd3A1 LEU 183 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.70 1bd3A1 LEU 183 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.72 1bd3A1 GLY 184 H -0.04 0.36 -0.49 -0.55 8.43 7.71 1bd3A1 GLY 184 HA2 -0.04 0.02 0.24 -0.51 4.01 3.73 1bd3A1 GLY 184 HA3 -0.04 0.09 0.75 -0.51 4.01 4.30 1bd3A1 VAL 185 H -0.06 0.34 -0.06 -0.55 8.24 7.91 1bd3A1 VAL 185 HA -0.09 0.18 0.43 -0.75 4.13 3.89 1bd3A1 VAL 185 HB -0.09 -0.06 -0.30 -0.04 2.12 1.63 1bd3A1 VAL 185 HG13 -0.12 0.02 -0.29 -0.04 0.97 0.54 1bd3A1 VAL 185 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.66 1bd3A1 LYS 186 H -0.15 0.24 0.15 -0.55 8.42 8.10 1bd3A1 LYS 186 HA -0.09 0.10 0.57 -0.75 4.32 4.15 1bd3A1 LYS 186 HB2 -0.25 0.01 0.09 -0.04 1.87 1.68 1bd3A1 LYS 186 HB3 -0.14 -0.10 0.00 -0.04 1.79 1.51 1bd3A1 LYS 186 HG2 -0.15 0.03 0.04 -0.04 1.46 1.33 1bd3A1 LYS 186 HG3 -0.09 -0.05 0.02 -0.04 1.46 1.30 1bd3A1 LYS 186 HD2 -0.09 -0.12 -0.22 -0.04 1.69 1.22 1bd3A1 LYS 186 HD3 -0.10 0.20 0.14 -0.04 1.68 1.87 1bd3A1 LYS 186 HE2 -0.05 -0.10 0.01 -0.04 2.99 2.81 1bd3A1 LYS 186 HE3 -0.05 -0.07 -0.04 -0.04 2.99 2.79 1bd3A1 GLU 187 H -0.06 0.18 0.14 -0.55 8.60 8.31 1bd3A1 GLU 187 HA -0.09 0.06 0.25 -0.75 4.29 3.77 1bd3A1 GLU 187 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1bd3A1 GLU 187 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1bd3A1 GLU 187 HG2 0.05 0.02 -0.32 -0.04 2.34 2.05 1bd3A1 GLU 187 HG3 0.02 0.01 -0.01 -0.04 2.34 2.33 1bd3A1 GLU 188 H -0.08 0.02 -0.23 -0.55 8.60 7.77 1bd3A1 GLU 188 HA -0.01 0.46 0.44 -0.75 4.29 4.42 1bd3A1 GLU 188 HB2 -0.01 0.08 0.16 -0.04 2.09 2.27 1bd3A1 GLU 188 HB3 -0.02 -0.08 0.09 -0.04 1.99 1.94 1bd3A1 GLU 188 HG2 -0.23 0.07 -0.31 -0.04 2.34 1.82 1bd3A1 GLU 188 HG3 -0.08 0.01 -0.05 -0.04 2.34 2.17 1bd3A1 ARG 189 H -0.24 0.59 -0.62 -0.55 8.46 7.64 1bd3A1 ARG 189 HA -0.84 0.25 0.97 -0.75 4.34 3.97 1bd3A1 ARG 189 HB2 -0.47 0.10 0.10 -0.04 1.90 1.59 1bd3A1 ARG 189 HB3 -0.79 -0.07 0.22 -0.04 1.80 1.12 1bd3A1 ARG 189 HG2 -2.42 0.05 -0.05 -0.04 1.67 -0.79 1bd3A1 ARG 189 HG3 -0.73 -0.10 -0.21 -0.04 1.67 0.59 1bd3A1 ARG 189 HD2 -0.56 0.06 -0.08 -0.04 3.22 2.60 1bd3A1 ARG 189 HD3 -1.51 -0.04 -0.21 -0.04 3.22 1.42 1bd3A1 ILE 190 H -0.08 0.43 -0.08 -0.55 8.25 7.98 1bd3A1 ILE 190 HA 0.01 0.15 0.92 -0.75 4.18 4.51 1bd3A1 ILE 190 HB -0.06 0.08 0.17 -0.04 1.89 2.05 1bd3A1 ILE 190 HG12 -0.09 -0.03 -0.13 -0.04 1.49 1.20 1bd3A1 ILE 190 HG13 -0.12 0.12 -0.12 -0.04 1.21 1.05 1bd3A1 ILE 190 HG23 -0.05 -0.04 -0.17 -0.04 0.93 0.62 1bd3A1 ILE 190 HD13 -0.17 -0.03 -0.12 -0.04 0.88 0.53 1bd3A1 ILE 191 H 0.11 0.83 0.37 -0.55 8.25 9.01 1bd3A1 ILE 191 HA 0.15 0.20 0.92 -0.75 4.18 4.69 1bd3A1 ILE 191 HB 0.14 -0.06 0.13 -0.04 1.89 2.06 1bd3A1 ILE 191 HG12 0.20 0.04 -0.11 -0.04 1.49 1.57 1bd3A1 ILE 191 HG13 0.28 0.02 -0.49 -0.04 1.21 0.98 1bd3A1 ILE 191 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.75 1bd3A1 ILE 191 HD13 0.23 0.02 -0.21 -0.04 0.88 0.87 1bd3A1 PHE 192 H 0.21 0.85 0.27 -0.55 8.34 9.11 1bd3A1 PHE 192 HA -0.03 0.07 0.72 -0.75 4.62 4.62 1bd3A1 PHE 192 HB2 -0.07 -0.02 0.04 -0.04 3.15 3.05 1bd3A1 PHE 192 HB3 -0.04 0.10 0.24 -0.04 3.06 3.32 1bd3A1 PHE 192 HD2 -0.08 0.14 -0.07 -0.04 7.28 7.22 1bd3A1 PHE 192 HE2 -0.07 -0.06 -0.13 -0.04 7.38 7.08 1bd3A1 PHE 192 HZ -0.05 -0.08 -0.16 -0.04 7.32 6.98 1bd3A1 VAL 193 H 0.16 0.81 0.40 -0.55 8.24 9.07 1bd3A1 VAL 193 HA -0.15 0.17 0.83 -0.75 4.13 4.22 1bd3A1 VAL 193 HB -0.01 -0.09 0.07 -0.04 2.12 2.05 1bd3A1 VAL 193 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.69 1bd3A1 VAL 193 HG23 0.02 0.06 -0.12 -0.04 0.95 0.86 1bd3A1 ASN 194 H -0.29 0.81 0.38 -0.55 8.53 8.89 1bd3A1 ASN 194 HA -0.24 0.12 0.83 -0.75 4.76 4.72 1bd3A1 ASN 194 HB2 -1.01 0.05 -0.29 -0.04 2.88 1.58 1bd3A1 ASN 194 HB3 -0.66 0.09 -0.15 -0.04 2.79 2.03 1bd3A1 ASN 194 HD21 -0.05 0.21 -0.19 -0.04 7.03 6.97 1bd3A1 ASN 194 HD22 -0.06 0.21 -0.43 -0.04 7.74 7.42 1bd3A1 ILE 195 H -0.18 0.29 0.31 -0.55 8.25 8.12 1bd3A1 ILE 195 HA -0.11 0.12 0.83 -0.75 4.18 4.27 1bd3A1 ILE 195 HB -0.23 0.11 0.33 -0.04 1.89 2.06 1bd3A1 ILE 195 HG12 -0.12 0.05 -0.05 -0.04 1.49 1.32 1bd3A1 ILE 195 HG13 -0.23 -0.04 -0.04 -0.04 1.21 0.86 1bd3A1 ILE 195 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1bd3A1 ILE 195 HD13 -0.36 -0.01 -0.02 -0.04 0.88 0.45 1bd3A1 LEU 196 H -0.09 0.66 0.41 -0.55 8.37 8.80 1bd3A1 LEU 196 HA -0.02 0.27 0.95 -0.75 4.35 4.80 1bd3A1 LEU 196 HB2 0.02 0.01 -0.07 -0.04 1.64 1.56 1bd3A1 LEU 196 HB3 0.03 -0.12 0.07 -0.04 1.64 1.58 1bd3A1 LEU 196 HG 0.04 0.07 -0.13 -0.04 1.64 1.59 1bd3A1 LEU 196 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.80 1bd3A1 LEU 196 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1bd3A1 ALA 197 H 0.00 0.45 0.27 -0.55 8.40 8.58 1bd3A1 ALA 197 HA 0.02 0.14 0.97 -0.75 4.34 4.72 1bd3A1 ALA 197 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1bd3A1 ALA 198 H 0.04 0.47 0.35 -0.55 8.40 8.71 1bd3A1 ALA 198 HA 0.04 0.21 0.75 -0.75 4.34 4.59 1bd3A1 ALA 198 HB3 0.05 -0.00 0.04 -0.04 1.41 1.45 1bd3A1 PRO 199 HA 0.03 0.11 0.38 -0.51 4.44 4.45 1bd3A1 PRO 199 HB2 0.05 -0.01 0.06 -0.04 2.28 2.34 1bd3A1 PRO 199 HB3 0.07 0.07 0.07 -0.04 2.02 2.19 1bd3A1 PRO 199 HG2 0.04 0.16 0.12 -0.04 2.03 2.32 1bd3A1 PRO 199 HG3 0.05 0.08 0.06 -0.04 2.03 2.17 1bd3A1 PRO 199 HD2 0.04 0.02 0.02 -0.04 3.68 3.72 1bd3A1 PRO 199 HD3 0.04 0.31 0.06 -0.04 3.65 4.02 1bd3A1 GLN 200 H 0.04 0.10 -0.17 -0.55 8.47 7.89 1bd3A1 GLN 200 HA 0.04 0.13 0.41 -0.75 4.36 4.18 1bd3A1 GLN 200 HB2 0.04 0.06 0.07 -0.04 2.15 2.28 1bd3A1 GLN 200 HB3 0.04 0.00 0.08 -0.04 2.02 2.11 1bd3A1 GLN 200 HG2 0.04 -0.10 -0.02 -0.04 2.40 2.28 1bd3A1 GLN 200 HG3 0.04 0.07 -0.16 -0.04 2.39 2.30 1bd3A1 GLN 200 HE21 0.04 0.04 0.00 -0.04 6.97 7.02 1bd3A1 GLN 200 HE22 0.04 -0.08 0.02 -0.04 7.69 7.64 1bd3A1 GLY 201 H 0.03 0.09 -0.31 -0.55 8.43 7.69 1bd3A1 GLY 201 HA2 0.01 0.06 0.06 -0.51 4.01 3.63 1bd3A1 GLY 201 HA3 0.03 -0.01 0.03 -0.51 4.01 3.55 1bd3A1 ILE 202 H -0.01 0.41 -0.17 -0.55 8.25 7.93 1bd3A1 ILE 202 HA -0.01 0.01 0.24 -0.75 4.18 3.66 1bd3A1 ILE 202 HB -0.10 0.11 0.09 -0.04 1.89 1.95 1bd3A1 ILE 202 HG12 0.04 0.01 -0.10 -0.04 1.49 1.40 1bd3A1 ILE 202 HG13 0.01 -0.01 -0.05 -0.04 1.21 1.12 1bd3A1 ILE 202 HG23 -0.32 0.02 -0.25 -0.04 0.93 0.34 1bd3A1 ILE 202 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1bd3A1 GLU 203 H -0.10 0.54 -0.24 -0.55 8.60 8.26 1bd3A1 GLU 203 HA -0.32 0.06 0.33 -0.75 4.29 3.60 1bd3A1 GLU 203 HB2 0.02 0.04 0.18 -0.04 2.09 2.29 1bd3A1 GLU 203 HB3 0.08 -0.03 -0.06 -0.04 1.99 1.94 1bd3A1 GLU 203 HG2 0.37 0.02 -0.02 -0.04 2.34 2.67 1bd3A1 GLU 203 HG3 0.14 -0.01 -0.05 -0.04 2.34 2.38 1bd3A1 ARG 204 H -0.01 0.63 -0.11 -0.55 8.46 8.41 1bd3A1 ARG 204 HA 0.01 0.00 0.40 -0.75 4.34 3.99 1bd3A1 ARG 204 HB2 0.00 -0.02 0.11 -0.04 1.90 1.94 1bd3A1 ARG 204 HB3 -0.02 0.05 0.13 -0.04 1.80 1.92 1bd3A1 ARG 204 HG2 -0.02 -0.02 -0.25 -0.04 1.67 1.34 1bd3A1 ARG 204 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 1bd3A1 ARG 204 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1bd3A1 ARG 204 HD3 -0.01 0.16 -0.02 -0.04 3.22 3.31 1bd3A1 VAL 205 H -0.07 0.61 -0.13 -0.55 8.24 8.11 1bd3A1 VAL 205 HA -0.06 -0.06 0.28 -0.75 4.13 3.53 1bd3A1 VAL 205 HB -0.39 0.15 0.02 -0.04 2.12 1.86 1bd3A1 VAL 205 HG13 -0.45 0.01 -0.25 -0.04 0.97 0.24 1bd3A1 VAL 205 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 1bd3A1 PHE 206 H -0.02 0.48 -0.31 -0.55 8.34 7.94 1bd3A1 PHE 206 HA 0.07 0.13 0.27 -0.75 4.62 4.33 1bd3A1 PHE 206 HB2 -0.06 0.06 0.05 -0.04 3.15 3.15 1bd3A1 PHE 206 HB3 0.20 -0.00 0.04 -0.04 3.06 3.25 1bd3A1 PHE 206 HD2 -0.14 0.11 -0.01 -0.04 7.28 7.21 1bd3A1 PHE 206 HE2 0.03 0.17 -0.14 -0.04 7.38 7.41 1bd3A1 PHE 206 HZ 0.08 0.01 -0.34 -0.04 7.32 7.03 1bd3A1 LYS 207 H 0.08 0.41 -0.27 -0.55 8.42 8.09 1bd3A1 LYS 207 HA 0.09 -0.00 0.40 -0.75 4.32 4.05 1bd3A1 LYS 207 HB2 0.06 0.06 0.11 -0.04 1.87 2.06 1bd3A1 LYS 207 HB3 -0.01 0.05 0.16 -0.04 1.79 1.95 1bd3A1 LYS 207 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1bd3A1 LYS 207 HG3 0.03 -0.02 0.03 -0.04 1.46 1.47 1bd3A1 LYS 207 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 1bd3A1 LYS 207 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.60 1bd3A1 LYS 207 HE2 0.04 -0.04 -0.10 -0.04 2.99 2.86 1bd3A1 LYS 207 HE3 0.02 0.14 0.03 -0.04 2.99 3.13 1bd3A1 GLU 208 H -0.09 0.45 -0.13 -0.55 8.60 8.28 1bd3A1 GLU 208 HA -0.29 0.10 0.64 -0.75 4.29 3.99 1bd3A1 GLU 208 HB2 -0.54 0.01 0.01 -0.04 2.09 1.53 1bd3A1 GLU 208 HB3 -0.71 -0.07 0.05 -0.04 1.99 1.21 1bd3A1 GLU 208 HG2 -0.14 -0.05 -0.07 -0.04 2.34 2.04 1bd3A1 GLU 208 HG3 -0.10 0.16 0.02 -0.04 2.34 2.38 1bd3A1 TYR 209 H -0.05 0.81 -0.08 -0.55 8.29 8.42 1bd3A1 TYR 209 HA -0.01 0.13 0.84 -0.75 4.56 4.76 1bd3A1 TYR 209 HB2 -0.13 0.01 0.14 -0.04 3.06 3.04 1bd3A1 TYR 209 HB3 -0.06 -0.07 0.08 -0.04 2.98 2.89 1bd3A1 TYR 209 HD2 -0.09 0.01 -0.02 -0.04 7.15 7.01 1bd3A1 TYR 209 HE2 -0.07 -0.06 -0.04 -0.04 6.85 6.65 1bd3A1 PRO 210 HA 0.43 0.08 0.47 -0.51 4.44 4.91 1bd3A1 PRO 210 HB2 0.13 -0.02 -0.03 -0.04 2.28 2.31 1bd3A1 PRO 210 HB3 0.14 0.13 0.13 -0.04 2.02 2.37 1bd3A1 PRO 210 HG2 0.08 -0.08 0.01 -0.04 2.03 2.00 1bd3A1 PRO 210 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 1bd3A1 PRO 210 HD2 0.05 0.07 0.05 -0.04 3.68 3.80 1bd3A1 PRO 210 HD3 0.01 0.30 -0.29 -0.04 3.65 3.63 1bd3A1 LYS 211 H 0.14 -0.00 -0.37 -0.55 8.42 7.63 1bd3A1 LYS 211 HA 0.16 0.28 0.86 -0.75 4.32 4.86 1bd3A1 LYS 211 HB2 0.06 -0.10 -0.14 -0.04 1.87 1.65 1bd3A1 LYS 211 HB3 0.06 0.01 0.08 -0.04 1.79 1.90 1bd3A1 LYS 211 HG2 0.07 0.05 -0.06 -0.04 1.46 1.48 1bd3A1 LYS 211 HG3 0.08 -0.04 -0.07 -0.04 1.46 1.39 1bd3A1 LYS 211 HD2 0.03 -0.10 -0.02 -0.04 1.69 1.56 1bd3A1 LYS 211 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 1bd3A1 LYS 211 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 1bd3A1 LYS 211 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 1bd3A1 VAL 212 H 0.14 0.28 -0.25 -0.55 8.24 7.86 1bd3A1 VAL 212 HA 0.07 0.24 0.63 -0.75 4.13 4.31 1bd3A1 VAL 212 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 1bd3A1 VAL 212 HG13 -0.07 -0.03 0.03 -0.04 0.97 0.87 1bd3A1 VAL 212 HG23 -0.15 0.04 -0.22 -0.04 0.95 0.58 1bd3A1 ARG 213 H 0.14 0.45 0.38 -0.55 8.46 8.88 1bd3A1 ARG 213 HA 0.27 0.28 0.94 -0.75 4.34 5.08 1bd3A1 ARG 213 HB2 0.17 -0.12 0.11 -0.04 1.90 2.01 1bd3A1 ARG 213 HB3 0.16 0.03 0.09 -0.04 1.80 2.04 1bd3A1 ARG 213 HG2 0.17 0.08 -0.16 -0.04 1.67 1.72 1bd3A1 ARG 213 HG3 0.18 0.07 -0.06 -0.04 1.67 1.82 1bd3A1 ARG 213 HD2 0.24 0.05 -0.01 -0.04 3.22 3.47 1bd3A1 ARG 213 HD3 0.16 -0.06 -0.01 -0.04 3.22 3.28 1bd3A1 MET 214 H 0.24 0.73 0.30 -0.55 8.47 9.19 1bd3A1 MET 214 HA 0.08 0.26 1.05 -0.75 4.52 5.15 1bd3A1 MET 214 HB2 0.21 -0.00 -0.23 -0.04 2.15 2.09 1bd3A1 MET 214 HB3 0.27 -0.04 -0.00 -0.04 2.03 2.22 1bd3A1 MET 214 HG2 -0.14 -0.00 -0.37 -0.04 2.63 2.08 1bd3A1 MET 214 HG3 -0.33 0.02 -0.09 -0.04 2.56 2.12 1bd3A1 MET 214 HE3 -0.10 -0.03 -0.21 -0.04 2.10 1.72 1bd3A1 VAL 215 H -0.09 0.69 0.31 -0.55 8.24 8.60 1bd3A1 VAL 215 HA -0.01 0.27 1.09 -0.75 4.13 4.73 1bd3A1 VAL 215 HB -0.05 -0.09 0.11 -0.04 2.12 2.05 1bd3A1 VAL 215 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.75 1bd3A1 VAL 215 HG23 0.02 0.00 -0.16 -0.04 0.95 0.78 1bd3A1 THR 216 H -0.04 0.69 0.34 -0.55 8.28 8.72 1bd3A1 THR 216 HA -0.13 0.51 1.01 -0.75 4.39 5.03 1bd3A1 THR 216 HB -0.15 -0.00 -0.34 -0.04 4.32 3.78 1bd3A1 THR 216 HG23 -0.02 -0.00 -0.26 -0.04 1.22 0.89 1bd3A1 ALA 217 H -0.07 0.39 0.30 -0.55 8.40 8.47 1bd3A1 ALA 217 HA -0.03 0.08 1.02 -0.75 4.34 4.66 1bd3A1 ALA 217 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 1bd3A1 ALA 218 H -0.03 0.31 0.21 -0.55 8.40 8.34 1bd3A1 ALA 218 HA 0.00 0.12 0.57 -0.75 4.34 4.28 1bd3A1 ALA 218 HB3 0.01 0.01 -0.08 -0.04 1.41 1.30 1bd3A1 VAL 219 H 0.01 0.27 0.11 -0.55 8.24 8.09 1bd3A1 VAL 219 HA 0.01 0.16 0.98 -0.75 4.13 4.53 1bd3A1 VAL 219 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1bd3A1 VAL 219 HG13 0.03 0.04 -0.17 -0.04 0.97 0.83 1bd3A1 VAL 219 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.69 1bd3A1 ASP 220 H 0.03 0.67 0.29 -0.55 8.40 8.84 1bd3A1 ASP 220 HA 0.03 0.15 0.77 -0.75 4.63 4.82 1bd3A1 ASP 220 HB2 0.04 -0.00 0.02 -0.04 2.71 2.73 1bd3A1 ASP 220 HB3 0.04 0.15 0.12 -0.04 2.70 2.98 1bd3A1 ILE 221 H 0.03 0.29 0.39 -0.55 8.25 8.40 1bd3A1 ILE 221 HA 0.03 0.19 0.81 -0.75 4.18 4.46 1bd3A1 ILE 221 HB 0.02 -0.01 0.11 -0.04 1.89 1.98 1bd3A1 ILE 221 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.39 1bd3A1 ILE 221 HG13 0.03 0.03 -0.14 -0.04 1.21 1.09 1bd3A1 ILE 221 HG23 0.02 0.03 0.16 -0.04 0.93 1.10 1bd3A1 ILE 221 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1bd3A1 CYS 222 H 0.04 0.39 0.29 -0.55 8.50 8.67 1bd3A1 CYS 222 HA 0.04 0.03 0.47 -0.75 4.58 4.36 1bd3A1 CYS 222 HB2 0.02 -0.03 0.20 -0.04 2.97 3.12 1bd3A1 CYS 222 HB3 0.03 0.22 -0.15 -0.04 2.97 3.03 1bd3A1 LEU 223 H 0.03 0.18 0.18 -0.55 8.37 8.21 1bd3A1 LEU 223 HA 0.06 0.22 0.65 -0.75 4.35 4.52 1bd3A1 LEU 223 HB2 0.03 0.02 0.03 -0.04 1.64 1.69 1bd3A1 LEU 223 HB3 0.04 0.04 -0.07 -0.04 1.64 1.61 1bd3A1 LEU 223 HG 0.06 -0.04 -0.10 -0.04 1.64 1.52 1bd3A1 LEU 223 HD13 0.13 0.00 -0.18 -0.04 0.93 0.85 1bd3A1 LEU 223 HD23 0.07 -0.02 -0.32 -0.04 0.89 0.58 1bd3A1 ASN 224 H 0.06 0.34 0.22 -0.55 8.53 8.61 1bd3A1 ASN 224 HA -0.01 0.29 0.91 -0.75 4.76 5.20 1bd3A1 ASN 224 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 1bd3A1 ASN 224 HB3 0.05 0.10 -0.07 -0.04 2.79 2.83 1bd3A1 ASN 224 HD21 0.08 0.03 -0.03 -0.04 7.03 7.07 1bd3A1 ASN 224 HD22 0.04 0.08 -0.01 -0.04 7.74 7.81 1bd3A1 SER 225 H -0.04 0.20 0.14 -0.55 8.46 8.21 1bd3A1 SER 225 HA -0.21 0.13 0.38 -0.75 4.49 4.03 1bd3A1 SER 225 HB2 -0.03 -0.03 0.11 -0.04 3.95 3.96 1bd3A1 SER 225 HB3 -0.07 0.08 0.04 -0.04 3.93 3.94 1bd3A1 ARG 226 H 0.03 0.03 -0.29 -0.55 8.46 7.68 1bd3A1 ARG 226 HA 0.05 0.22 0.59 -0.75 4.34 4.44 1bd3A1 ARG 226 HB2 0.17 -0.02 0.04 -0.04 1.90 2.06 1bd3A1 ARG 226 HB3 0.51 -0.05 0.00 -0.04 1.80 2.21 1bd3A1 ARG 226 HG2 0.15 0.06 0.05 -0.04 1.67 1.89 1bd3A1 ARG 226 HG3 0.24 0.01 0.02 -0.04 1.67 1.90 1bd3A1 ARG 226 HD2 0.26 -0.06 0.02 -0.04 3.22 3.41 1bd3A1 ARG 226 HD3 0.00 0.03 0.14 -0.04 3.22 3.35 1bd3A1 TYR 227 H -0.32 0.69 -0.56 -0.55 8.29 7.55 1bd3A1 TYR 227 HA -0.02 0.07 0.25 -0.75 4.56 4.11 1bd3A1 TYR 227 HB2 -0.17 0.11 0.16 -0.04 3.06 3.13 1bd3A1 TYR 227 HB3 -0.07 -0.15 0.14 -0.04 2.98 2.86 1bd3A1 TYR 227 HD2 -0.05 -0.01 -0.28 -0.04 7.15 6.77 1bd3A1 TYR 227 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1bd3A1 TYR 228 H 0.14 -0.02 -0.22 -0.55 8.29 7.64 1bd3A1 TYR 228 HA 0.08 0.15 0.81 -0.75 4.56 4.85 1bd3A1 TYR 228 HB2 0.04 -0.11 -0.04 -0.04 3.06 2.91 1bd3A1 TYR 228 HB3 0.05 0.13 -0.06 -0.04 2.98 3.06 1bd3A1 TYR 228 HD2 0.06 -0.10 -0.03 -0.04 7.15 7.04 1bd3A1 TYR 228 HE2 0.06 -0.03 -0.04 -0.04 6.85 6.80 1bd3A1 ILE 229 H 0.22 0.10 0.13 -0.55 8.25 8.14 1bd3A1 ILE 229 HA 0.09 0.16 0.52 -0.75 4.18 4.20 1bd3A1 ILE 229 HB 0.12 -0.09 0.08 -0.04 1.89 1.96 1bd3A1 ILE 229 HG12 0.08 0.01 -0.08 -0.04 1.49 1.46 1bd3A1 ILE 229 HG13 0.11 -0.04 0.01 -0.04 1.21 1.25 1bd3A1 ILE 229 HG23 0.07 0.00 -0.17 -0.04 0.93 0.78 1bd3A1 ILE 229 HD13 0.06 0.00 -0.34 -0.04 0.88 0.57 1bd3A1 VAL 230 H 0.06 0.70 0.37 -0.55 8.24 8.83 1bd3A1 VAL 230 HA 0.06 0.14 0.49 -0.75 4.13 4.07 1bd3A1 VAL 230 HB 0.03 0.03 -0.05 -0.04 2.12 2.10 1bd3A1 VAL 230 HG13 0.05 0.02 -0.24 -0.04 0.97 0.76 1bd3A1 VAL 230 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.76 1bd3A1 PRO 231 HA 0.03 0.07 0.36 -0.51 4.44 4.39 1bd3A1 PRO 231 HB2 0.03 0.17 -0.05 -0.04 2.28 2.39 1bd3A1 PRO 231 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1bd3A1 PRO 231 HG2 0.03 0.09 0.08 -0.04 2.03 2.19 1bd3A1 PRO 231 HG3 0.02 0.04 0.13 -0.04 2.03 2.18 1bd3A1 PRO 231 HD2 0.03 0.03 0.09 -0.04 3.68 3.80 1bd3A1 PRO 231 HD3 0.03 0.08 0.64 -0.04 3.65 4.36 1bd3A1 GLY 232 H 0.05 0.02 -0.30 -0.55 8.43 7.66 1bd3A1 GLY 232 HA2 0.08 -0.06 0.12 -0.51 4.01 3.64 1bd3A1 GLY 232 HA3 0.09 0.22 0.21 -0.51 4.01 4.02 1bd3A1 ILE 233 H 0.12 -0.05 0.22 -0.55 8.25 7.98 1bd3A1 ILE 233 HA 0.11 0.33 0.85 -0.75 4.18 4.71 1bd3A1 ILE 233 HB 0.18 -0.12 -0.19 -0.04 1.89 1.72 1bd3A1 ILE 233 HG12 0.32 0.08 -0.03 -0.04 1.49 1.82 1bd3A1 ILE 233 HG13 0.18 0.11 -0.11 -0.04 1.21 1.35 1bd3A1 ILE 233 HG23 0.30 -0.04 -0.29 -0.04 0.93 0.86 1bd3A1 ILE 233 HD13 0.35 -0.04 -0.15 -0.04 0.88 1.01 1bd3A1 GLY 234 H 0.08 -0.06 0.20 -0.55 8.43 8.10 1bd3A1 GLY 234 HA2 -0.08 0.03 0.33 -0.51 4.01 3.77 1bd3A1 GLY 234 HA3 -0.01 0.26 0.70 -0.51 4.01 4.44 1bd3A1 ASP 235 H 0.01 0.22 0.12 -0.55 8.40 8.20 1bd3A1 ASP 235 HA 0.21 0.08 0.73 -0.75 4.63 4.90 1bd3A1 ASP 235 HB2 0.15 0.09 0.11 -0.04 2.71 3.02 1bd3A1 ASP 235 HB3 0.06 0.02 0.21 -0.04 2.70 2.95 1bd3A1 PHE 236 H 0.31 0.23 0.14 -0.55 8.34 8.47 1bd3A1 PHE 236 HA 0.16 0.20 0.25 -0.75 4.62 4.48 1bd3A1 PHE 236 HB2 0.13 0.07 0.08 -0.04 3.15 3.38 1bd3A1 PHE 236 HB3 0.11 -0.12 0.11 -0.04 3.06 3.12 1bd3A1 PHE 236 HD2 0.13 -0.01 -0.16 -0.04 7.28 7.19 1bd3A1 PHE 236 HE2 -0.12 0.05 -0.05 -0.04 7.38 7.22 1bd3A1 PHE 236 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 1bd3A1 GLY 237 H 0.31 0.07 -0.04 -0.55 8.43 8.23 1bd3A1 GLY 237 HA2 0.40 0.10 0.39 -0.51 4.01 4.39 1bd3A1 GLY 237 HA3 0.28 0.00 0.30 -0.51 4.01 4.09 1bd3A1 ASP 238 H 0.11 0.09 -0.35 -0.55 8.40 7.70 1bd3A1 ASP 238 HA 0.09 0.03 0.36 -0.75 4.63 4.36 1bd3A1 ASP 238 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 1bd3A1 ASP 238 HB3 -0.01 -0.01 -0.14 -0.04 2.70 2.49 1bd3A1 ARG 239 H -0.16 0.54 -0.03 -0.55 8.46 8.25 1bd3A1 ARG 239 HA -0.36 0.02 0.50 -0.75 4.34 3.75 1bd3A1 ARG 239 HB2 -0.99 0.03 0.04 -0.04 1.90 0.94 1bd3A1 ARG 239 HB3 -1.33 0.06 0.03 -0.04 1.80 0.52 1bd3A1 ARG 239 HG2 -0.27 -0.06 0.01 -0.04 1.67 1.31 1bd3A1 ARG 239 HG3 -0.20 0.08 0.02 -0.04 1.67 1.52 1bd3A1 ARG 239 HD2 -0.10 -0.10 0.04 -0.04 3.22 3.01 1bd3A1 ARG 239 HD3 -0.16 0.05 -0.09 -0.04 3.22 2.97 1bd3A1 TYR 240 H -0.18 0.62 -0.08 -0.55 8.29 8.09 1bd3A1 TYR 240 HA -0.12 0.10 0.50 -0.75 4.56 4.29 1bd3A1 TYR 240 HB2 -0.39 -0.01 0.05 -0.04 3.06 2.68 1bd3A1 TYR 240 HB3 -0.33 -0.06 0.08 -0.04 2.98 2.63 1bd3A1 TYR 240 HD2 -0.84 -0.00 -0.17 -0.04 7.15 6.10 1bd3A1 TYR 240 HE2 -0.18 0.00 -0.01 -0.04 6.85 6.62 1bd3A1 PHE 241 H 0.15 0.46 -0.03 -0.55 8.34 8.36 1bd3A1 PHE 241 HA 0.04 0.18 0.76 -0.75 4.62 4.84 1bd3A1 PHE 241 HB2 0.07 0.04 0.07 -0.04 3.15 3.29 1bd3A1 PHE 241 HB3 0.06 -0.00 0.05 -0.04 3.06 3.13 1bd3A1 PHE 241 HD2 0.14 0.08 0.04 -0.04 7.28 7.50 1bd3A1 PHE 241 HE2 0.15 -0.03 -0.12 -0.04 7.38 7.33 1bd3A1 PHE 241 HZ 0.09 -0.04 -0.15 -0.04 7.32 7.18 1bd3A1 GLY 242 H -0.02 0.24 -0.37 -0.55 8.43 7.74 1bd3A1 GLY 242 HA2 -0.05 0.01 0.33 -0.51 4.01 3.78 1bd3A1 GLY 242 HA3 -0.01 0.09 0.46 -0.51 4.01 4.04 1bd3A1 THR 243 H 0.05 0.26 0.04 -0.55 8.28 8.09 1bd3A1 THR 243 HA 0.02 0.21 0.80 -0.75 4.39 4.67 1bd3A1 THR 243 HB 0.02 0.01 0.16 -0.04 4.32 4.48 1bd3A1 THR 243 HG23 0.06 0.01 -0.19 -0.04 1.22 1.06 1bd3A1 MET 244 H -0.02 0.11 -0.42 -0.55 8.47 7.59 1bd3A1 MET 244 HA -0.02 -0.04 0.09 -0.75 4.52 3.80 1bd3A1 MET 244 HB2 -0.04 0.05 -0.06 -0.04 2.15 2.06 1bd3A1 MET 244 HB3 -0.04 0.04 -0.00 -0.04 2.03 1.98 1bd3A1 MET 244 HG2 -0.11 0.05 -0.20 -0.04 2.63 2.33 1bd3A1 MET 244 HG3 -0.11 0.07 -0.01 -0.04 2.56 2.47 1bd3A1 MET 244 HE3 -0.05 0.01 0.02 -0.04 2.10 2.04