============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 5 1.040 13.859 -2.460 5.867 -99.200 -91.000 TRP6 5 1.020 14.672 -1.280 7.744 -99.200 -91.000 HIS 11 0.900 18.592 16.827 -1.131 -99.200 -91.000 HIS 22 0.900 10.305 -2.825 9.623 -99.200 -91.000 TYR 27 0.840 15.148 0.934 13.222 -99.200 -91.000 TYR 43 0.840 30.155 1.545 3.475 -99.200 -91.000 PHE 44 1.000 21.459 4.206 4.858 -99.200 -91.000 TRP 52 1.040 17.505 -3.333 11.101 -99.200 -91.000 TRP6 52 1.020 16.418 -3.979 13.106 -99.200 -91.000 HIS 58 0.900 8.190 -0.776 -2.295 -99.200 -91.000 PHE 65 1.000 17.485 6.278 -3.278 -99.200 -91.000 TRP 75 1.040 23.274 -10.607 -8.354 -99.200 -91.000 TRP6 75 1.020 21.666 -11.561 -9.813 -99.200 -91.000 TRP 76 1.040 27.310 -10.536 -2.087 -99.200 -91.000 TRP6 76 1.020 26.903 -10.312 0.224 -99.200 -91.000 PHE 83 1.000 13.673 1.281 -9.174 -99.200 -91.000 HIS 105 0.900 31.569 18.767 12.926 -99.200 -91.000 PHE 115 1.000 19.526 7.373 21.905 -99.200 -91.000 HIS 117 0.900 11.321 8.281 14.147 -99.200 -91.000 HIS 119 0.900 16.560 3.846 21.112 -99.200 -91.000 TYR 128 0.840 2.667 1.839 19.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bl3A1 SER 57 HA -0.04 0.06 0.24 -0.75 4.49 3.99 1bl3A1 SER 57 HB2 -0.02 0.04 0.06 -0.04 3.95 3.98 1bl3A1 SER 57 HB3 -0.04 -0.03 0.08 -0.04 3.93 3.89 1bl3A1 PRO 58 HA 0.04 -0.01 0.38 -0.51 4.44 4.34 1bl3A1 PRO 58 HB2 0.08 0.07 -0.02 -0.04 2.28 2.37 1bl3A1 PRO 58 HB3 0.05 0.02 0.00 -0.04 2.02 2.05 1bl3A1 PRO 58 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1bl3A1 PRO 58 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 1bl3A1 PRO 58 HD2 -0.01 0.08 0.18 -0.04 3.68 3.90 1bl3A1 PRO 58 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 1bl3A1 GLY 59 H 0.04 0.05 -0.49 -0.55 8.43 7.48 1bl3A1 GLY 59 HA2 0.26 0.39 0.83 -0.51 4.01 4.99 1bl3A1 GLY 59 HA3 0.14 -0.00 0.36 -0.51 4.01 3.99 1bl3A1 ILE 60 H -0.08 0.52 -0.04 -0.55 8.25 8.10 1bl3A1 ILE 60 HA 0.17 0.22 1.08 -0.75 4.18 4.90 1bl3A1 ILE 60 HB -0.18 0.06 0.17 -0.04 1.89 1.91 1bl3A1 ILE 60 HG12 0.06 -0.03 -0.10 -0.04 1.49 1.38 1bl3A1 ILE 60 HG13 -0.02 0.01 0.02 -0.04 1.21 1.17 1bl3A1 ILE 60 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.69 1bl3A1 ILE 60 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.82 1bl3A1 TRP 61 H 0.33 0.71 0.48 -0.55 7.97 8.95 1bl3A1 TRP 61 HA -0.05 0.17 1.08 -0.75 4.62 5.07 1bl3A1 TRP 61 HB2 0.05 0.00 0.01 -0.04 3.23 3.25 1bl3A1 TRP 61 HB3 0.04 -0.07 -0.03 -0.04 3.23 3.13 1bl3A1 TRP 61 HD1 0.07 0.11 -0.37 -0.04 7.22 6.99 1bl3A1 TRP 61 HE1 0.12 0.12 -0.30 -0.04 10.20 10.11 1bl3A1 TRP 61 HE3 0.07 -0.08 -0.48 -0.04 7.59 7.06 1bl3A1 TRP 61 HZ2 -0.66 0.05 -0.13 -0.04 7.44 6.66 1bl3A1 TRP 61 HZ3 0.12 0.01 -0.34 -0.04 7.13 6.87 1bl3A1 TRP 61 HH2 -1.02 0.00 -0.16 -0.04 7.19 5.97 1bl3A1 GLN 62 H 0.19 0.50 0.38 -0.55 8.47 8.99 1bl3A1 GLN 62 HA 0.05 0.22 1.10 -0.75 4.36 4.98 1bl3A1 GLN 62 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.20 1bl3A1 GLN 62 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.94 1bl3A1 GLN 62 HG2 -0.07 0.03 -0.02 -0.04 2.40 2.30 1bl3A1 GLN 62 HG3 -0.12 -0.02 -0.26 -0.04 2.39 1.95 1bl3A1 GLN 62 HE21 -0.12 -0.01 -0.02 -0.04 6.97 6.79 1bl3A1 GLN 62 HE22 -0.22 0.02 -0.07 -0.04 7.69 7.38 1bl3A1 LEU 63 H -0.11 0.60 0.37 -0.55 8.37 8.68 1bl3A1 LEU 63 HA 0.02 0.40 1.21 -0.75 4.35 5.23 1bl3A1 LEU 63 HB2 -0.32 -0.02 0.04 -0.04 1.64 1.30 1bl3A1 LEU 63 HB3 -0.03 -0.07 0.06 -0.04 1.64 1.55 1bl3A1 LEU 63 HG 0.07 0.01 -0.13 -0.04 1.64 1.55 1bl3A1 LEU 63 HD13 0.25 0.01 -0.14 -0.04 0.93 1.01 1bl3A1 LEU 63 HD23 0.16 0.02 -0.36 -0.04 0.89 0.67 1bl3A1 ASP 64 H 0.01 0.56 0.39 -0.55 8.40 8.81 1bl3A1 ASP 64 HA -0.00 -0.05 0.43 -0.75 4.63 4.26 1bl3A1 ASP 64 HB2 -0.07 0.21 -0.06 -0.04 2.71 2.75 1bl3A1 ASP 64 HB3 -0.01 -0.01 -0.15 -0.04 2.70 2.49 1bl3A1 CYS 65 H 0.22 0.13 0.21 -0.55 8.50 8.51 1bl3A1 CYS 65 HA -0.04 0.35 1.18 -0.75 4.58 5.32 1bl3A1 CYS 65 HB2 0.06 -0.08 0.12 -0.04 2.97 3.03 1bl3A1 CYS 65 HB3 -0.11 0.04 -0.05 -0.04 2.97 2.81 1bl3A1 THR 66 H -0.21 0.69 0.41 -0.55 8.28 8.63 1bl3A1 THR 66 HA -0.33 0.15 0.85 -0.75 4.39 4.31 1bl3A1 THR 66 HB -0.09 0.00 -0.17 -0.04 4.32 4.03 1bl3A1 THR 66 HG23 -0.08 0.03 -0.12 -0.04 1.22 1.01 1bl3A1 HIS 67 H -0.12 0.20 0.19 -0.55 8.41 8.14 1bl3A1 HIS 67 HA 0.00 0.33 1.22 -0.75 4.63 5.43 1bl3A1 HIS 67 HB2 0.00 -0.03 0.03 -0.04 3.26 3.23 1bl3A1 HIS 67 HB3 0.00 0.07 0.02 -0.04 3.20 3.25 1bl3A1 HIS 67 HD2 -0.01 0.08 -0.19 -0.04 6.97 6.80 1bl3A1 HIS 67 HE1 0.01 0.01 -0.10 -0.04 7.75 7.63 1bl3A1 LEU 68 H 0.08 0.62 0.24 -0.55 8.37 8.76 1bl3A1 LEU 68 HA 0.04 0.10 0.64 -0.75 4.35 4.38 1bl3A1 LEU 68 HB2 0.01 0.00 -0.39 -0.04 1.64 1.23 1bl3A1 LEU 68 HB3 0.02 -0.02 -0.13 -0.04 1.64 1.48 1bl3A1 LEU 68 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 1bl3A1 LEU 68 HD13 0.02 0.01 0.07 -0.04 0.93 1.00 1bl3A1 LEU 68 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1bl3A1 GLU 69 H 0.03 0.21 0.13 -0.55 8.60 8.43 1bl3A1 GLU 69 HA 0.02 0.08 0.34 -0.75 4.29 3.98 1bl3A1 GLU 69 HB2 0.03 0.05 -0.23 -0.04 2.09 1.90 1bl3A1 GLU 69 HB3 0.03 0.04 0.23 -0.04 1.99 2.25 1bl3A1 GLU 69 HG2 0.02 0.06 0.06 -0.04 2.34 2.43 1bl3A1 GLU 69 HG3 0.02 -0.04 0.01 -0.04 2.34 2.30 1bl3A1 GLY 70 H 0.03 0.04 -0.27 -0.55 8.43 7.69 1bl3A1 GLY 70 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 1bl3A1 GLY 70 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1bl3A1 LYS 71 H 0.05 0.47 -0.39 -0.55 8.42 8.00 1bl3A1 LYS 71 HA 0.04 0.19 0.89 -0.75 4.32 4.69 1bl3A1 LYS 71 HB2 0.04 0.14 0.01 -0.04 1.87 2.02 1bl3A1 LYS 71 HB3 0.03 -0.05 -0.02 -0.04 1.79 1.71 1bl3A1 LYS 71 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 1bl3A1 LYS 71 HG3 0.03 0.12 -0.12 -0.04 1.46 1.45 1bl3A1 LYS 71 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1bl3A1 LYS 71 HD3 0.03 -0.10 -0.02 -0.04 1.68 1.55 1bl3A1 LYS 71 HE2 0.03 0.13 0.00 -0.04 2.99 3.10 1bl3A1 LYS 71 HE3 0.04 -0.09 0.03 -0.04 2.99 2.93 1bl3A1 VAL 72 H 0.05 0.28 0.17 -0.55 8.24 8.18 1bl3A1 VAL 72 HA 0.10 0.27 1.06 -0.75 4.13 4.81 1bl3A1 VAL 72 HB 0.02 0.05 0.02 -0.04 2.12 2.18 1bl3A1 VAL 72 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.69 1bl3A1 VAL 72 HG23 0.16 -0.02 -0.13 -0.04 0.95 0.92 1bl3A1 ILE 73 H -0.12 0.93 0.39 -0.55 8.25 8.90 1bl3A1 ILE 73 HA -0.04 0.21 1.00 -0.75 4.18 4.60 1bl3A1 ILE 73 HB -0.07 -0.01 0.02 -0.04 1.89 1.78 1bl3A1 ILE 73 HG12 -0.00 -0.02 -0.26 -0.04 1.49 1.16 1bl3A1 ILE 73 HG13 -0.01 -0.07 -0.47 -0.04 1.21 0.62 1bl3A1 ILE 73 HG23 -0.03 -0.01 -0.33 -0.04 0.93 0.53 1bl3A1 ILE 73 HD13 -0.01 0.00 -0.24 -0.04 0.88 0.60 1bl3A1 LEU 74 H -0.12 0.67 0.31 -0.55 8.37 8.68 1bl3A1 LEU 74 HA -0.15 0.09 0.81 -0.75 4.35 4.35 1bl3A1 LEU 74 HB2 -0.28 -0.08 0.02 -0.04 1.64 1.26 1bl3A1 LEU 74 HB3 -0.61 0.04 0.13 -0.04 1.64 1.16 1bl3A1 LEU 74 HG -1.44 0.06 -0.24 -0.04 1.64 -0.02 1bl3A1 LEU 74 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 1bl3A1 LEU 74 HD23 -0.40 -0.01 -0.08 -0.04 0.89 0.35 1bl3A1 VAL 75 H -0.07 0.72 0.42 -0.55 8.24 8.77 1bl3A1 VAL 75 HA 0.02 0.24 1.17 -0.75 4.13 4.81 1bl3A1 VAL 75 HB -0.02 -0.03 0.02 -0.04 2.12 2.05 1bl3A1 VAL 75 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.67 1bl3A1 VAL 75 HG23 -0.05 -0.00 -0.23 -0.04 0.95 0.64 1bl3A1 ALA 76 H 0.21 0.87 0.43 -0.55 8.40 9.35 1bl3A1 ALA 76 HA 0.22 0.24 1.03 -0.75 4.34 5.08 1bl3A1 ALA 76 HB3 0.44 -0.02 -0.02 -0.04 1.41 1.77 1bl3A1 VAL 77 H 0.26 0.59 0.32 -0.55 8.24 8.85 1bl3A1 VAL 77 HA 0.12 0.39 1.16 -0.75 4.13 5.05 1bl3A1 VAL 77 HB -0.00 -0.06 0.08 -0.04 2.12 2.09 1bl3A1 VAL 77 HG13 -0.07 0.03 -0.33 -0.04 0.97 0.56 1bl3A1 VAL 77 HG23 -0.01 -0.02 -0.24 -0.04 0.95 0.64 1bl3A1 HIS 78 H -0.17 0.64 0.13 -0.55 8.41 8.47 1bl3A1 HIS 78 HA -1.43 0.21 0.69 -0.75 4.63 3.36 1bl3A1 HIS 78 HB2 -1.84 0.07 0.05 -0.04 3.26 1.50 1bl3A1 HIS 78 HB3 -0.63 -0.23 0.22 -0.04 3.20 2.52 1bl3A1 HIS 78 HD2 -1.83 0.05 -0.09 -0.04 6.97 5.06 1bl3A1 HIS 78 HE1 -0.29 0.02 -0.01 -0.04 7.75 7.43 1bl3A1 VAL 79 H -0.58 0.47 0.29 -0.55 8.24 7.87 1bl3A1 VAL 79 HA -0.25 0.00 0.28 -0.75 4.13 3.41 1bl3A1 VAL 79 HB -0.35 0.10 0.05 -0.04 2.12 1.88 1bl3A1 VAL 79 HG13 -0.19 -0.01 -0.05 -0.04 0.97 0.68 1bl3A1 VAL 79 HG23 -0.25 0.06 -0.08 -0.04 0.95 0.63 1bl3A1 ALA 80 H -0.88 0.18 -0.15 -0.55 8.40 7.00 1bl3A1 ALA 80 HA -0.22 0.10 0.35 -0.75 4.34 3.82 1bl3A1 ALA 80 HB3 -0.27 0.03 -0.05 -0.04 1.41 1.08 1bl3A1 SER 81 H -0.09 0.04 -0.20 -0.55 8.46 7.66 1bl3A1 SER 81 HA -0.10 0.31 1.01 -0.75 4.49 4.95 1bl3A1 SER 81 HB2 -0.11 0.01 0.05 -0.04 3.95 3.86 1bl3A1 SER 81 HB3 -0.06 0.04 -0.20 -0.04 3.93 3.68 1bl3A1 GLY 82 H -0.14 0.67 0.07 -0.55 8.43 8.49 1bl3A1 GLY 82 HA2 -0.05 0.01 0.28 -0.51 4.01 3.73 1bl3A1 GLY 82 HA3 -0.04 0.09 0.57 -0.51 4.01 4.12 1bl3A1 TYR 83 H 0.01 -0.03 -0.20 -0.55 8.29 7.52 1bl3A1 TYR 83 HA -0.04 0.03 0.37 -0.75 4.56 4.18 1bl3A1 TYR 83 HB2 -0.24 0.12 -0.01 -0.04 3.06 2.88 1bl3A1 TYR 83 HB3 -0.39 -0.09 0.08 -0.04 2.98 2.54 1bl3A1 TYR 83 HD2 -0.13 -0.09 -0.23 -0.04 7.15 6.67 1bl3A1 TYR 83 HE2 0.19 -0.02 -0.11 -0.04 6.85 6.87 1bl3A1 ILE 84 H -0.57 0.16 0.19 -0.55 8.25 7.47 1bl3A1 ILE 84 HA -0.05 0.38 1.14 -0.75 4.18 4.89 1bl3A1 ILE 84 HB -0.17 -0.03 0.05 -0.04 1.89 1.70 1bl3A1 ILE 84 HG12 -0.13 0.00 -0.09 -0.04 1.49 1.23 1bl3A1 ILE 84 HG13 -0.11 0.21 -0.40 -0.04 1.21 0.87 1bl3A1 ILE 84 HG23 -0.11 -0.03 -0.25 -0.04 0.93 0.50 1bl3A1 ILE 84 HD13 -0.84 -0.04 -0.07 -0.04 0.88 -0.11 1bl3A1 GLU 85 H 0.09 0.61 0.32 -0.55 8.60 9.07 1bl3A1 GLU 85 HA 0.02 0.10 0.67 -0.75 4.29 4.33 1bl3A1 GLU 85 HB2 0.21 -0.05 0.06 -0.04 2.09 2.27 1bl3A1 GLU 85 HB3 0.06 0.01 -0.00 -0.04 1.99 2.02 1bl3A1 GLU 85 HG2 0.09 0.19 -0.06 -0.04 2.34 2.52 1bl3A1 GLU 85 HG3 0.47 -0.03 -0.29 -0.04 2.34 2.45 1bl3A1 ALA 86 H 0.11 0.28 0.17 -0.55 8.40 8.42 1bl3A1 ALA 86 HA 0.17 0.43 0.98 -0.75 4.34 5.16 1bl3A1 ALA 86 HB3 0.03 -0.02 -0.10 -0.04 1.41 1.27 1bl3A1 GLU 87 H 0.04 0.41 0.21 -0.55 8.60 8.71 1bl3A1 GLU 87 HA 0.09 0.05 0.54 -0.75 4.29 4.22 1bl3A1 GLU 87 HB2 0.26 0.17 -0.23 -0.04 2.09 2.25 1bl3A1 GLU 87 HB3 0.27 -0.06 -0.12 -0.04 1.99 2.04 1bl3A1 GLU 87 HG2 0.11 0.16 -0.26 -0.04 2.34 2.30 1bl3A1 GLU 87 HG3 0.10 -0.05 0.10 -0.04 2.34 2.45 1bl3A1 VAL 88 H 0.05 0.14 0.14 -0.55 8.24 8.03 1bl3A1 VAL 88 HA 0.01 0.21 0.68 -0.75 4.13 4.28 1bl3A1 VAL 88 HB 0.04 -0.06 0.16 -0.04 2.12 2.21 1bl3A1 VAL 88 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 1bl3A1 VAL 88 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 1bl3A1 ILE 89 H -0.00 0.54 0.35 -0.55 8.25 8.59 1bl3A1 ILE 89 HA 0.04 0.24 0.94 -0.75 4.18 4.65 1bl3A1 ILE 89 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 1bl3A1 ILE 89 HG12 -0.05 0.06 -0.07 -0.04 1.49 1.40 1bl3A1 ILE 89 HG13 -0.02 -0.10 -0.23 -0.04 1.21 0.82 1bl3A1 ILE 89 HG23 -0.00 0.03 -0.14 -0.04 0.93 0.78 1bl3A1 ILE 89 HD13 -0.09 0.00 -0.11 -0.04 0.88 0.65 1bl3A1 PRO 90 HA 0.01 0.09 0.43 -0.51 4.44 4.46 1bl3A1 PRO 90 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1bl3A1 PRO 90 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1bl3A1 PRO 90 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 1bl3A1 PRO 90 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 1bl3A1 PRO 90 HD2 0.04 0.07 0.25 -0.04 3.68 4.00 1bl3A1 PRO 90 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 1bl3A1 ALA 91 H 0.00 0.16 -0.27 -0.55 8.40 7.75 1bl3A1 ALA 91 HA -0.00 0.16 0.53 -0.75 4.34 4.27 1bl3A1 ALA 91 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.30 1bl3A1 GLU 92 H -0.01 0.23 0.04 -0.55 8.60 8.32 1bl3A1 GLU 92 HA -0.06 0.11 0.44 -0.75 4.29 4.02 1bl3A1 GLU 92 HB2 0.03 0.06 0.10 -0.04 2.09 2.23 1bl3A1 GLU 92 HB3 -0.02 0.01 0.20 -0.04 1.99 2.14 1bl3A1 GLU 92 HG2 -0.10 -0.11 0.03 -0.04 2.34 2.12 1bl3A1 GLU 92 HG3 -0.07 0.03 -0.02 -0.04 2.34 2.24 1bl3A1 THR 93 H -0.05 0.64 -0.06 -0.55 8.28 8.27 1bl3A1 THR 93 HA -0.06 0.25 0.94 -0.75 4.39 4.77 1bl3A1 THR 93 HB -0.03 -0.03 0.07 -0.04 4.32 4.29 1bl3A1 THR 93 HG23 -0.02 0.02 -0.28 -0.04 1.22 0.90 1bl3A1 GLY 94 H -0.03 0.23 0.17 -0.55 8.43 8.25 1bl3A1 GLY 94 HA2 -0.03 0.25 0.48 -0.51 4.01 4.20 1bl3A1 GLY 94 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 1bl3A1 GLN 95 H -0.01 0.11 -0.13 -0.55 8.47 7.89 1bl3A1 GLN 95 HA 0.02 0.12 0.43 -0.75 4.36 4.18 1bl3A1 GLN 95 HB2 -0.02 0.11 0.02 -0.04 2.15 2.22 1bl3A1 GLN 95 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1bl3A1 GLN 95 HG2 -0.01 -0.14 0.01 -0.04 2.40 2.21 1bl3A1 GLN 95 HG3 -0.01 0.06 -0.14 -0.04 2.39 2.25 1bl3A1 GLN 95 HE21 -0.02 0.07 -0.02 -0.04 6.97 6.96 1bl3A1 GLN 95 HE22 -0.02 -0.07 -0.02 -0.04 7.69 7.54 1bl3A1 GLU 96 H 0.01 0.08 -0.28 -0.55 8.60 7.86 1bl3A1 GLU 96 HA 0.11 0.13 0.48 -0.75 4.29 4.25 1bl3A1 GLU 96 HB2 -0.01 0.09 0.19 -0.04 2.09 2.32 1bl3A1 GLU 96 HB3 0.04 0.02 0.05 -0.04 1.99 2.05 1bl3A1 GLU 96 HG2 0.00 -0.11 0.04 -0.04 2.34 2.23 1bl3A1 GLU 96 HG3 0.01 -0.02 0.12 -0.04 2.34 2.41 1bl3A1 THR 97 H 0.00 0.39 -0.13 -0.55 8.28 8.00 1bl3A1 THR 97 HA 0.05 0.06 0.41 -0.75 4.39 4.16 1bl3A1 THR 97 HB -0.01 0.08 0.03 -0.04 4.32 4.39 1bl3A1 THR 97 HG23 0.14 0.00 -0.18 -0.04 1.22 1.14 1bl3A1 ALA 98 H 0.09 0.62 -0.11 -0.55 8.40 8.45 1bl3A1 ALA 98 HA 0.13 0.06 0.32 -0.75 4.34 4.09 1bl3A1 ALA 98 HB3 0.09 -0.01 -0.11 -0.04 1.41 1.34 1bl3A1 TYR 99 H 0.22 0.34 -0.38 -0.55 8.29 7.92 1bl3A1 TYR 99 HA 0.01 0.06 0.38 -0.75 4.56 4.26 1bl3A1 TYR 99 HB2 0.02 0.09 0.14 -0.04 3.06 3.27 1bl3A1 TYR 99 HB3 0.06 0.08 0.12 -0.04 2.98 3.21 1bl3A1 TYR 99 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 1bl3A1 TYR 99 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1bl3A1 PHE 100 H 0.27 0.43 -0.17 -0.55 8.34 8.32 1bl3A1 PHE 100 HA -0.15 0.03 0.37 -0.75 4.62 4.11 1bl3A1 PHE 100 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 1bl3A1 PHE 100 HB3 0.03 0.07 0.14 -0.04 3.06 3.26 1bl3A1 PHE 100 HD2 0.01 0.02 -0.22 -0.04 7.28 7.04 1bl3A1 PHE 100 HE2 0.02 -0.01 -0.30 -0.04 7.38 7.04 1bl3A1 PHE 100 HZ 0.03 0.13 -0.34 -0.04 7.32 7.11 1bl3A1 LEU 101 H 0.26 0.60 -0.17 -0.55 8.37 8.51 1bl3A1 LEU 101 HA 0.04 -0.01 0.28 -0.75 4.35 3.91 1bl3A1 LEU 101 HB2 0.21 0.01 0.03 -0.04 1.64 1.85 1bl3A1 LEU 101 HB3 0.12 0.11 0.02 -0.04 1.64 1.85 1bl3A1 LEU 101 HG 0.06 0.05 -0.20 -0.04 1.64 1.50 1bl3A1 LEU 101 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 1bl3A1 LEU 101 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.83 1bl3A1 LEU 102 H 0.03 0.42 -0.34 -0.55 8.37 7.94 1bl3A1 LEU 102 HA 0.04 0.06 0.38 -0.75 4.35 4.07 1bl3A1 LEU 102 HB2 0.04 0.18 0.17 -0.04 1.64 2.00 1bl3A1 LEU 102 HB3 -0.04 0.02 0.02 -0.04 1.64 1.61 1bl3A1 LEU 102 HG -0.06 0.01 -0.02 -0.04 1.64 1.53 1bl3A1 LEU 102 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.93 1bl3A1 LEU 102 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.69 1bl3A1 LYS 103 H -0.21 0.48 -0.13 -0.55 8.42 8.00 1bl3A1 LYS 103 HA -0.16 0.03 0.40 -0.75 4.32 3.84 1bl3A1 LYS 103 HB2 -0.36 0.12 0.16 -0.04 1.87 1.76 1bl3A1 LYS 103 HB3 -0.24 -0.04 -0.03 -0.04 1.79 1.44 1bl3A1 LYS 103 HG2 -0.30 -0.04 0.01 -0.04 1.46 1.10 1bl3A1 LYS 103 HG3 -0.53 0.11 0.06 -0.04 1.46 1.06 1bl3A1 LYS 103 HD2 -0.44 -0.02 -0.03 -0.04 1.69 1.16 1bl3A1 LYS 103 HD3 -0.28 -0.02 -0.02 -0.04 1.68 1.31 1bl3A1 LYS 103 HE2 -0.31 -0.01 -0.03 -0.04 2.99 2.60 1bl3A1 LYS 103 HE3 -1.52 -0.01 -0.08 -0.04 2.99 1.34 1bl3A1 LEU 104 H -0.29 0.53 -0.12 -0.55 8.37 7.93 1bl3A1 LEU 104 HA -0.16 -0.02 0.31 -0.75 4.35 3.73 1bl3A1 LEU 104 HB2 -0.47 -0.03 0.01 -0.04 1.64 1.11 1bl3A1 LEU 104 HB3 -0.27 0.12 0.06 -0.04 1.64 1.51 1bl3A1 LEU 104 HG -0.58 0.03 -0.21 -0.04 1.64 0.84 1bl3A1 LEU 104 HD13 -0.41 -0.02 -0.10 -0.04 0.93 0.36 1bl3A1 LEU 104 HD23 -0.75 -0.01 -0.16 -0.04 0.89 -0.08 1bl3A1 ALA 105 H -0.10 0.51 -0.27 -0.55 8.40 7.99 1bl3A1 ALA 105 HA -0.06 0.07 0.53 -0.75 4.34 4.14 1bl3A1 ALA 105 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1bl3A1 GLY 106 H -0.05 0.40 -0.24 -0.55 8.43 7.99 1bl3A1 GLY 106 HA2 0.01 0.09 0.57 -0.51 4.01 4.17 1bl3A1 GLY 106 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 1bl3A1 ARG 107 H -0.12 0.20 -0.52 -0.55 8.46 7.46 1bl3A1 ARG 107 HA -0.28 0.12 0.86 -0.75 4.34 4.28 1bl3A1 ARG 107 HB2 -0.29 -0.07 -0.03 -0.04 1.90 1.47 1bl3A1 ARG 107 HB3 -0.23 0.12 0.06 -0.04 1.80 1.71 1bl3A1 ARG 107 HG2 -1.65 0.06 -0.36 -0.04 1.67 -0.31 1bl3A1 ARG 107 HG3 -0.98 -0.06 -0.09 -0.04 1.67 0.50 1bl3A1 ARG 107 HD2 0.10 -0.03 -0.07 -0.04 3.22 3.18 1bl3A1 ARG 107 HD3 -0.14 -0.07 -0.07 -0.04 3.22 2.91 1bl3A1 TRP 108 H 0.00 0.50 0.19 -0.55 7.97 8.12 1bl3A1 TRP 108 HA 0.02 0.18 0.84 -0.75 4.62 4.91 1bl3A1 TRP 108 HB2 -0.11 0.01 -0.02 -0.04 3.23 3.08 1bl3A1 TRP 108 HB3 0.35 0.03 -0.05 -0.04 3.23 3.52 1bl3A1 TRP 108 HD1 -0.18 0.02 -0.04 -0.04 7.22 6.98 1bl3A1 TRP 108 HE1 0.21 -0.05 -0.10 -0.04 10.20 10.22 1bl3A1 TRP 108 HE3 -0.03 0.08 0.02 -0.04 7.59 7.63 1bl3A1 TRP 108 HZ2 -0.27 -0.04 -0.05 -0.04 7.44 7.03 1bl3A1 TRP 108 HZ3 -0.16 -0.00 -0.09 -0.04 7.13 6.83 1bl3A1 TRP 108 HH2 -0.24 -0.03 -0.04 -0.04 7.19 6.83 1bl3A1 PRO 109 HA 0.11 0.18 0.53 -0.51 4.44 4.75 1bl3A1 PRO 109 HB2 0.13 -0.01 0.11 -0.04 2.28 2.47 1bl3A1 PRO 109 HB3 0.10 0.03 0.05 -0.04 2.02 2.17 1bl3A1 PRO 109 HG2 0.24 0.04 0.08 -0.04 2.03 2.34 1bl3A1 PRO 109 HG3 0.16 0.02 0.05 -0.04 2.03 2.23 1bl3A1 PRO 109 HD2 0.55 0.04 0.13 -0.04 3.68 4.36 1bl3A1 PRO 109 HD3 0.27 0.16 0.13 -0.04 3.65 4.17 1bl3A1 VAL 110 H 0.10 0.47 0.14 -0.55 8.24 8.40 1bl3A1 VAL 110 HA 0.32 0.07 0.51 -0.75 4.13 4.27 1bl3A1 VAL 110 HB -0.02 0.03 0.04 -0.04 2.12 2.13 1bl3A1 VAL 110 HG13 -0.03 -0.03 -0.26 -0.04 0.97 0.61 1bl3A1 VAL 110 HG23 -0.35 0.05 -0.19 -0.04 0.95 0.42 1bl3A1 LYS 111 H 0.22 0.57 0.42 -0.55 8.42 9.08 1bl3A1 LYS 111 HA 0.05 0.32 1.00 -0.75 4.32 4.94 1bl3A1 LYS 111 HB2 0.11 -0.03 0.15 -0.04 1.87 2.05 1bl3A1 LYS 111 HB3 0.06 -0.08 -0.03 -0.04 1.79 1.71 1bl3A1 LYS 111 HG2 0.03 -0.08 0.00 -0.04 1.46 1.37 1bl3A1 LYS 111 HG3 0.03 0.10 0.07 -0.04 1.46 1.62 1bl3A1 LYS 111 HD2 0.04 0.04 -0.16 -0.04 1.69 1.57 1bl3A1 LYS 111 HD3 0.09 0.08 -0.38 -0.04 1.68 1.44 1bl3A1 LYS 111 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1bl3A1 LYS 111 HE3 0.06 0.03 -0.06 -0.04 2.99 2.98 1bl3A1 THR 112 H 0.18 0.48 0.32 -0.55 8.28 8.72 1bl3A1 THR 112 HA 0.05 0.27 1.06 -0.75 4.39 5.01 1bl3A1 THR 112 HB 0.14 -0.09 0.05 -0.04 4.32 4.38 1bl3A1 THR 112 HG23 0.07 0.02 -0.16 -0.04 1.22 1.11 1bl3A1 VAL 113 H -0.01 0.64 0.24 -0.55 8.24 8.56 1bl3A1 VAL 113 HA 0.16 0.28 1.08 -0.75 4.13 4.91 1bl3A1 VAL 113 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 1bl3A1 VAL 113 HG13 -0.04 -0.04 -0.30 -0.04 0.97 0.55 1bl3A1 VAL 113 HG23 0.06 -0.01 -0.25 -0.04 0.95 0.71 1bl3A1 HIS 114 H 0.18 0.58 0.43 -0.55 8.41 9.05 1bl3A1 HIS 114 HA -0.18 0.35 1.03 -0.75 4.63 5.07 1bl3A1 HIS 114 HB2 -0.06 -0.03 0.18 -0.04 3.26 3.32 1bl3A1 HIS 114 HB3 -0.08 -0.03 -0.03 -0.04 3.20 3.02 1bl3A1 HIS 114 HD2 -0.02 0.04 -0.24 -0.04 6.97 6.70 1bl3A1 HIS 114 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.61 1bl3A1 THR 115 H -0.24 0.68 0.48 -0.55 8.28 8.65 1bl3A1 THR 115 HA -0.28 0.24 0.84 -0.75 4.39 4.43 1bl3A1 THR 115 HB -1.02 -0.20 0.18 -0.04 4.32 3.24 1bl3A1 THR 115 HG23 -0.46 -0.01 -0.29 -0.04 1.22 0.42 1bl3A1 ASP 116 H -0.12 0.05 0.22 -0.55 8.40 8.01 1bl3A1 ASP 116 HA 0.11 0.29 0.83 -0.75 4.63 5.10 1bl3A1 ASP 116 HB2 0.11 -0.04 0.25 -0.04 2.71 2.99 1bl3A1 ASP 116 HB3 0.06 0.10 0.18 -0.04 2.70 3.00 1bl3A1 ASN 117 H 0.13 0.19 0.15 -0.55 8.53 8.46 1bl3A1 ASN 117 HA 0.18 0.22 0.47 -0.75 4.76 4.87 1bl3A1 ASN 117 HB2 0.05 -0.02 0.09 -0.04 2.88 2.97 1bl3A1 ASN 117 HB3 0.00 0.02 0.14 -0.04 2.79 2.92 1bl3A1 ASN 117 HD21 -0.04 0.03 -0.08 -0.04 7.03 6.90 1bl3A1 ASN 117 HD22 -0.05 0.07 -0.16 -0.04 7.74 7.56 1bl3A1 GLY 118 H 0.29 0.01 -0.63 -0.55 8.43 7.56 1bl3A1 GLY 118 HA2 0.10 0.05 0.34 -0.51 4.01 4.00 1bl3A1 GLY 118 HA3 0.21 -0.01 0.28 -0.51 4.01 3.97 1bl3A1 SER 119 H 0.02 0.16 0.19 -0.55 8.46 8.29 1bl3A1 SER 119 HA 0.02 0.18 0.36 -0.75 4.49 4.30 1bl3A1 SER 119 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.84 1bl3A1 SER 119 HB3 -0.00 0.08 0.12 -0.04 3.93 4.09 1bl3A1 ASN 120 H -0.13 0.08 -0.28 -0.55 8.53 7.66 1bl3A1 ASN 120 HA -0.09 -0.06 0.42 -0.75 4.76 4.28 1bl3A1 ASN 120 HB2 -0.26 0.01 -0.45 -0.04 2.88 2.13 1bl3A1 ASN 120 HB3 -0.19 0.25 -0.21 -0.04 2.79 2.60 1bl3A1 ASN 120 HD21 -1.63 0.01 -0.16 -0.04 7.03 5.20 1bl3A1 ASN 120 HD22 -0.67 0.01 -0.25 -0.04 7.74 6.79 1bl3A1 PHE 121 H -0.13 0.13 -0.32 -0.55 8.34 7.47 1bl3A1 PHE 121 HA 0.09 0.08 0.44 -0.75 4.62 4.47 1bl3A1 PHE 121 HB2 0.15 0.14 -0.00 -0.04 3.15 3.40 1bl3A1 PHE 121 HB3 0.13 0.08 -0.04 -0.04 3.06 3.20 1bl3A1 PHE 121 HD2 0.05 -0.00 -0.06 -0.04 7.28 7.23 1bl3A1 PHE 121 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.25 1bl3A1 PHE 121 HZ -0.05 -0.03 -0.25 -0.04 7.32 6.94 1bl3A1 THR 122 H 0.18 0.40 -0.25 -0.55 8.28 8.07 1bl3A1 THR 122 HA 0.31 0.17 0.60 -0.75 4.39 4.71 1bl3A1 THR 122 HB -0.04 -0.03 0.09 -0.04 4.32 4.30 1bl3A1 THR 122 HG23 0.03 0.05 -0.18 -0.04 1.22 1.09 1bl3A1 SER 123 H 0.10 0.12 -0.70 -0.55 8.46 7.44 1bl3A1 SER 123 HA 0.04 0.13 0.55 -0.75 4.49 4.45 1bl3A1 SER 123 HB2 0.02 -0.10 0.20 -0.04 3.95 4.02 1bl3A1 SER 123 HB3 0.02 0.25 0.27 -0.04 3.93 4.42 1bl3A1 THR 124 H 0.03 0.16 0.19 -0.55 8.28 8.10 1bl3A1 THR 124 HA 0.04 0.20 0.46 -0.75 4.39 4.34 1bl3A1 THR 124 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 1bl3A1 THR 124 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 1bl3A1 THR 125 H 0.03 0.04 -0.07 -0.55 8.28 7.74 1bl3A1 THR 125 HA 0.04 0.15 0.36 -0.75 4.39 4.18 1bl3A1 THR 125 HB 0.04 0.11 -0.21 -0.04 4.32 4.22 1bl3A1 THR 125 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1bl3A1 VAL 126 H 0.07 0.04 -0.36 -0.55 8.24 7.44 1bl3A1 VAL 126 HA 0.11 0.04 0.42 -0.75 4.13 3.95 1bl3A1 VAL 126 HB 0.13 0.12 0.03 -0.04 2.12 2.36 1bl3A1 VAL 126 HG13 0.18 0.02 -0.15 -0.04 0.97 0.98 1bl3A1 VAL 126 HG23 0.09 -0.03 -0.01 -0.04 0.95 0.96 1bl3A1 LYS 127 H 0.11 0.40 -0.22 -0.55 8.42 8.16 1bl3A1 LYS 127 HA 0.16 0.06 0.36 -0.75 4.32 4.15 1bl3A1 LYS 127 HB2 0.12 0.11 0.04 -0.04 1.87 2.10 1bl3A1 LYS 127 HB3 0.08 -0.00 0.18 -0.04 1.79 2.00 1bl3A1 LYS 127 HG2 0.06 -0.02 -0.10 -0.04 1.46 1.36 1bl3A1 LYS 127 HG3 0.16 -0.00 0.03 -0.04 1.46 1.60 1bl3A1 LYS 127 HD2 0.12 0.01 -0.02 -0.04 1.69 1.76 1bl3A1 LYS 127 HD3 0.13 0.04 -0.04 -0.04 1.68 1.77 1bl3A1 LYS 127 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1bl3A1 LYS 127 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1bl3A1 ALA 128 H 0.10 0.70 -0.20 -0.55 8.40 8.46 1bl3A1 ALA 128 HA 0.17 0.04 0.45 -0.75 4.34 4.24 1bl3A1 ALA 128 HB3 0.07 0.00 0.09 -0.04 1.41 1.53 1bl3A1 ALA 129 H 0.15 0.39 -0.23 -0.55 8.40 8.17 1bl3A1 ALA 129 HA 0.20 0.04 0.47 -0.75 4.34 4.29 1bl3A1 ALA 129 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 1bl3A1 CYS 130 H 0.18 0.57 -0.08 -0.55 8.50 8.62 1bl3A1 CYS 130 HA 0.14 0.01 0.34 -0.75 4.58 4.31 1bl3A1 CYS 130 HB2 0.17 0.07 0.11 -0.04 2.97 3.28 1bl3A1 CYS 130 HB3 0.11 0.28 0.00 -0.04 2.97 3.32 1bl3A1 TRP 131 H 0.38 0.35 -0.38 -0.55 7.97 7.77 1bl3A1 TRP 131 HA 0.06 0.06 0.45 -0.75 4.62 4.43 1bl3A1 TRP 131 HB2 0.08 0.00 0.11 -0.04 3.23 3.38 1bl3A1 TRP 131 HB3 0.12 0.08 0.21 -0.04 3.23 3.59 1bl3A1 TRP 131 HD1 0.15 0.02 -0.16 -0.04 7.22 7.19 1bl3A1 TRP 131 HE1 0.05 -0.03 -0.05 -0.04 10.20 10.13 1bl3A1 TRP 131 HE3 0.04 0.02 0.01 -0.04 7.59 7.62 1bl3A1 TRP 131 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.38 1bl3A1 TRP 131 HZ3 0.02 -0.02 -0.00 -0.04 7.13 7.09 1bl3A1 TRP 131 HH2 0.02 -0.02 -0.01 -0.04 7.19 7.13 1bl3A1 TRP 132 H 0.53 0.49 -0.05 -0.55 7.97 8.38 1bl3A1 TRP 132 HA 0.03 0.01 0.42 -0.75 4.62 4.33 1bl3A1 TRP 132 HB2 0.19 -0.04 0.14 -0.04 3.23 3.48 1bl3A1 TRP 132 HB3 0.10 0.06 0.14 -0.04 3.23 3.49 1bl3A1 TRP 132 HD1 0.11 -0.05 0.02 -0.04 7.22 7.27 1bl3A1 TRP 132 HE1 0.04 -0.05 0.00 -0.04 10.20 10.16 1bl3A1 TRP 132 HE3 0.02 0.09 -0.36 -0.04 7.59 7.30 1bl3A1 TRP 132 HZ2 0.01 -0.04 -0.01 -0.04 7.44 7.36 1bl3A1 TRP 132 HZ3 -0.00 0.04 -0.07 -0.04 7.13 7.06 1bl3A1 TRP 132 HH2 -0.00 -0.00 -0.03 -0.04 7.19 7.12 1bl3A1 ALA 133 H 0.29 0.48 -0.23 -0.55 8.40 8.40 1bl3A1 ALA 133 HA -0.01 0.09 0.56 -0.75 4.34 4.22 1bl3A1 ALA 133 HB3 0.21 -0.03 0.02 -0.04 1.41 1.56 1bl3A1 GLY 134 H -0.10 0.32 -0.32 -0.55 8.43 7.79 1bl3A1 GLY 134 HA2 -0.20 -0.02 0.29 -0.51 4.01 3.56 1bl3A1 GLY 134 HA3 -0.15 0.06 0.56 -0.51 4.01 3.96 1bl3A1 ILE 135 H 0.01 0.52 0.12 -0.55 8.25 8.35 1bl3A1 ILE 135 HA 0.01 0.34 0.80 -0.75 4.18 4.58 1bl3A1 ILE 135 HB 0.06 -0.16 -0.00 -0.04 1.89 1.75 1bl3A1 ILE 135 HG12 0.03 0.10 -0.34 -0.04 1.49 1.24 1bl3A1 ILE 135 HG13 0.03 0.08 -0.43 -0.04 1.21 0.85 1bl3A1 ILE 135 HG23 0.04 -0.04 -0.45 -0.04 0.93 0.44 1bl3A1 ILE 135 HD13 0.05 -0.04 -0.17 -0.04 0.88 0.68 1bl3A1 LYS 136 H 0.02 0.67 0.30 -0.55 8.42 8.85 1bl3A1 LYS 136 HA 0.03 0.06 0.78 -0.75 4.32 4.44 1bl3A1 LYS 136 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 1bl3A1 LYS 136 HB3 0.01 0.13 0.25 -0.04 1.79 2.14 1bl3A1 LYS 136 HG2 -0.04 -0.06 -0.27 -0.04 1.46 1.05 1bl3A1 LYS 136 HG3 -0.00 0.03 -0.04 -0.04 1.46 1.40 1bl3A1 LYS 136 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1bl3A1 LYS 136 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1bl3A1 LYS 136 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1bl3A1 LYS 136 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.87 1bl3A1 GLN 137 H 0.01 0.13 0.15 -0.55 8.47 8.22 1bl3A1 GLN 137 HA -0.18 0.22 0.77 -0.75 4.36 4.42 1bl3A1 GLN 137 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 1bl3A1 GLN 137 HB3 -0.46 -0.01 -0.06 -0.04 2.02 1.45 1bl3A1 GLN 137 HG2 -0.08 0.01 -0.06 -0.04 2.40 2.23 1bl3A1 GLN 137 HG3 0.03 0.03 -0.09 -0.04 2.39 2.32 1bl3A1 GLN 137 HE21 0.19 0.42 0.02 -0.04 6.97 7.57 1bl3A1 GLN 137 HE22 -0.18 -0.04 -0.08 -0.04 7.69 7.34 1bl3A1 GLU 138 H -0.52 0.61 0.44 -0.55 8.60 8.59 1bl3A1 GLU 138 HA -0.20 0.09 0.82 -0.75 4.29 4.24 1bl3A1 GLU 138 HB2 -0.64 0.05 -0.21 -0.04 2.09 1.25 1bl3A1 GLU 138 HB3 -0.99 -0.08 -0.03 -0.04 1.99 0.84 1bl3A1 GLU 138 HG2 -0.24 -0.02 -0.01 -0.04 2.34 2.03 1bl3A1 GLU 138 HG3 -0.12 -0.01 0.14 -0.04 2.34 2.30 1bl3A1 PHE 139 H 0.17 0.18 0.18 -0.55 8.34 8.31 1bl3A1 PHE 139 HA -0.02 0.40 1.12 -0.75 4.62 5.36 1bl3A1 PHE 139 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.07 1bl3A1 PHE 139 HB3 0.02 -0.07 -0.03 -0.04 3.06 2.94 1bl3A1 PHE 139 HD2 0.02 0.07 -0.20 -0.04 7.28 7.13 1bl3A1 PHE 139 HE2 0.06 0.03 -0.25 -0.04 7.38 7.18 1bl3A1 PHE 139 HZ 0.06 0.04 -0.10 -0.04 7.32 7.27 1bl3A1 GLY 140 H 0.17 0.33 0.20 -0.55 8.43 8.58 1bl3A1 GLY 140 HA2 0.09 0.06 0.19 -0.51 4.01 3.83 1bl3A1 GLY 140 HA3 0.09 0.20 0.42 -0.51 4.01 4.20 1bl3A1 ILE 151 HA -0.04 0.02 0.18 -0.75 4.18 3.59 1bl3A1 ILE 151 HB -0.04 0.09 -0.02 -0.04 1.89 1.87 1bl3A1 ILE 151 HG12 -0.03 -0.08 -0.38 -0.04 1.49 0.96 1bl3A1 ILE 151 HG13 -0.03 -0.01 -0.14 -0.04 1.21 1.00 1bl3A1 ILE 151 HG23 -0.03 0.02 0.07 -0.04 0.93 0.95 1bl3A1 ILE 151 HD13 -0.03 0.03 -0.41 -0.04 0.88 0.43 1bl3A1 GLU 152 H -0.02 0.30 0.12 -0.55 8.60 8.45 1bl3A1 GLU 152 HA -0.01 0.05 0.38 -0.75 4.29 3.96 1bl3A1 GLU 152 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1bl3A1 GLU 152 HB3 -0.01 0.04 0.10 -0.04 1.99 2.07 1bl3A1 GLU 152 HG2 -0.00 0.03 -0.12 -0.04 2.34 2.20 1bl3A1 GLU 152 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.16 1bl3A1 SER 153 H -0.02 0.20 -0.39 -0.55 8.46 7.70 1bl3A1 SER 153 HA -0.01 0.11 0.54 -0.75 4.49 4.37 1bl3A1 SER 153 HB2 -0.01 0.05 -0.07 -0.04 3.95 3.87 1bl3A1 SER 153 HB3 -0.01 0.04 0.03 -0.04 3.93 3.94 1bl3A1 MET 154 H -0.04 0.17 -0.26 -0.55 8.47 7.80 1bl3A1 MET 154 HA -0.08 0.08 0.42 -0.75 4.52 4.18 1bl3A1 MET 154 HB2 -0.05 -0.01 0.13 -0.04 2.15 2.18 1bl3A1 MET 154 HB3 -0.08 0.01 -0.13 -0.04 2.03 1.79 1bl3A1 MET 154 HG2 -0.06 0.05 -0.05 -0.04 2.63 2.52 1bl3A1 MET 154 HG3 -0.17 0.01 -0.07 -0.04 2.56 2.30 1bl3A1 MET 154 HE3 0.01 0.05 0.01 -0.04 2.10 2.14 1bl3A1 ASN 155 H -0.04 0.60 -0.24 -0.55 8.53 8.30 1bl3A1 ASN 155 HA -0.05 0.02 0.28 -0.75 4.76 4.25 1bl3A1 ASN 155 HB2 -0.03 0.17 0.05 -0.04 2.88 3.03 1bl3A1 ASN 155 HB3 -0.03 -0.05 -0.07 -0.04 2.79 2.60 1bl3A1 ASN 155 HD21 -0.02 -0.05 -0.23 -0.04 7.03 6.69 1bl3A1 ASN 155 HD22 -0.02 0.00 -0.08 -0.04 7.74 7.60 1bl3A1 LYS 156 H -0.03 0.21 -0.49 -0.55 8.42 7.56 1bl3A1 LYS 156 HA -0.01 0.03 0.42 -0.75 4.32 4.00 1bl3A1 LYS 156 HB2 -0.01 0.10 0.19 -0.04 1.87 2.11 1bl3A1 LYS 156 HB3 -0.01 0.10 0.13 -0.04 1.79 1.98 1bl3A1 LYS 156 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1bl3A1 LYS 156 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 1bl3A1 LYS 156 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1bl3A1 LYS 156 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1bl3A1 LYS 156 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1bl3A1 LYS 156 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1bl3A1 GLU 157 H -0.03 0.80 0.03 -0.55 8.60 8.85 1bl3A1 GLU 157 HA 0.00 0.00 0.40 -0.75 4.29 3.94 1bl3A1 GLU 157 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1bl3A1 GLU 157 HB3 -0.06 0.07 0.17 -0.04 1.99 2.13 1bl3A1 GLU 157 HG2 0.13 0.05 -0.01 -0.04 2.34 2.47 1bl3A1 GLU 157 HG3 0.06 -0.03 -0.18 -0.04 2.34 2.16 1bl3A1 LEU 158 H -0.08 0.78 -0.20 -0.55 8.37 8.33 1bl3A1 LEU 158 HA -0.07 0.02 0.31 -0.75 4.35 3.86 1bl3A1 LEU 158 HB2 -0.11 0.26 0.07 -0.04 1.64 1.81 1bl3A1 LEU 158 HB3 -0.05 0.03 -0.04 -0.04 1.64 1.53 1bl3A1 LEU 158 HG -0.12 0.01 -0.12 -0.04 1.64 1.38 1bl3A1 LEU 158 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1bl3A1 LEU 158 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.69 1bl3A1 LYS 159 H -0.03 0.54 -0.27 -0.55 8.42 8.12 1bl3A1 LYS 159 HA -0.01 -0.04 0.38 -0.75 4.32 3.90 1bl3A1 LYS 159 HB2 -0.01 0.23 0.21 -0.04 1.87 2.27 1bl3A1 LYS 159 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.69 1bl3A1 LYS 159 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1bl3A1 LYS 159 HG3 -0.01 -0.08 -0.02 -0.04 1.46 1.31 1bl3A1 LYS 159 HD2 -0.02 -0.10 -0.09 -0.04 1.69 1.43 1bl3A1 LYS 159 HD3 -0.02 0.30 -0.01 -0.04 1.68 1.91 1bl3A1 LYS 159 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1bl3A1 LYS 159 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1bl3A1 LYS 160 H -0.00 0.49 -0.33 -0.55 8.42 8.03 1bl3A1 LYS 160 HA 0.01 0.00 0.46 -0.75 4.32 4.03 1bl3A1 LYS 160 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1bl3A1 LYS 160 HB3 0.01 0.18 0.23 -0.04 1.79 2.17 1bl3A1 LYS 160 HG2 0.02 -0.04 -0.18 -0.04 1.46 1.22 1bl3A1 LYS 160 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1bl3A1 LYS 160 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1bl3A1 LYS 160 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 1bl3A1 LYS 160 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1bl3A1 LYS 160 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1bl3A1 ILE 161 H 0.01 0.69 0.02 -0.55 8.25 8.42 1bl3A1 ILE 161 HA 0.03 0.02 0.41 -0.75 4.18 3.89 1bl3A1 ILE 161 HB 0.03 0.09 0.12 -0.04 1.89 2.08 1bl3A1 ILE 161 HG12 0.05 -0.05 0.01 -0.04 1.49 1.46 1bl3A1 ILE 161 HG13 0.05 0.21 0.08 -0.04 1.21 1.50 1bl3A1 ILE 161 HG23 0.06 -0.01 -0.02 -0.04 0.93 0.93 1bl3A1 ILE 161 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.91 1bl3A1 ILE 162 H 0.01 0.59 -0.27 -0.55 8.25 8.03 1bl3A1 ILE 162 HA 0.02 0.03 0.34 -0.75 4.18 3.81 1bl3A1 ILE 162 HB 0.01 0.12 0.11 -0.04 1.89 2.08 1bl3A1 ILE 162 HG12 0.02 -0.04 -0.17 -0.04 1.49 1.26 1bl3A1 ILE 162 HG13 0.01 0.15 -0.03 -0.04 1.21 1.30 1bl3A1 ILE 162 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.63 1bl3A1 ILE 162 HD13 0.00 -0.04 -0.19 -0.04 0.88 0.62 1bl3A1 GLY 163 H 0.01 0.54 -0.23 -0.55 8.43 8.21 1bl3A1 GLY 163 HA2 0.01 -0.04 0.43 -0.51 4.01 3.90 1bl3A1 GLY 163 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1bl3A1 GLN 164 H 0.02 0.35 -0.38 -0.55 8.47 7.91 1bl3A1 GLN 164 HA 0.01 0.03 0.45 -0.75 4.36 4.09 1bl3A1 GLN 164 HB2 0.03 0.18 0.17 -0.04 2.15 2.49 1bl3A1 GLN 164 HB3 0.02 -0.06 0.02 -0.04 2.02 1.97 1bl3A1 GLN 164 HG2 0.02 -0.06 0.01 -0.04 2.40 2.33 1bl3A1 GLN 164 HG3 0.02 0.18 0.05 -0.04 2.39 2.59 1bl3A1 GLN 164 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.85 1bl3A1 GLN 164 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 1bl3A1 VAL 165 H 0.02 0.39 -0.15 -0.55 8.24 7.95 1bl3A1 VAL 165 HA 0.01 0.21 0.96 -0.75 4.13 4.57 1bl3A1 VAL 165 HB 0.01 -0.07 0.09 -0.04 2.12 2.12 1bl3A1 VAL 165 HG13 0.03 0.03 -0.14 -0.04 0.97 0.86 1bl3A1 VAL 165 HG23 0.03 0.01 -0.12 -0.04 0.95 0.82 1bl3A1 ARG 166 H 0.01 0.39 -0.19 -0.55 8.46 8.12 1bl3A1 ARG 166 HA 0.01 -0.06 0.34 -0.75 4.34 3.87 1bl3A1 ARG 166 HB2 0.01 0.20 0.13 -0.04 1.90 2.20 1bl3A1 ARG 166 HB3 0.01 0.02 0.07 -0.04 1.80 1.85 1bl3A1 ARG 166 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 1bl3A1 ARG 166 HG3 0.00 0.03 -0.15 -0.04 1.67 1.51 1bl3A1 ARG 166 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1bl3A1 ARG 166 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.11 1bl3A1 ASP 167 H 0.00 0.17 -0.30 -0.55 8.40 7.72 1bl3A1 ASP 167 HA -0.01 0.12 0.44 -0.75 4.63 4.43 1bl3A1 ASP 167 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 1bl3A1 ASP 167 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 1bl3A1 GLN 168 H -0.01 0.60 -0.51 -0.55 8.47 8.01 1bl3A1 GLN 168 HA -0.01 0.13 0.72 -0.75 4.36 4.44 1bl3A1 GLN 168 HB2 -0.01 0.11 0.08 -0.04 2.15 2.29 1bl3A1 GLN 168 HB3 -0.02 -0.07 0.15 -0.04 2.02 2.05 1bl3A1 GLN 168 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 1bl3A1 GLN 168 HG3 -0.00 -0.04 -0.09 -0.04 2.39 2.21 1bl3A1 GLN 168 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1bl3A1 GLN 168 HE22 0.01 0.07 0.04 -0.04 7.69 7.76 1bl3A1 ALA 169 H -0.02 0.52 -0.26 -0.55 8.40 8.09 1bl3A1 ALA 169 HA -0.04 0.08 0.68 -0.75 4.34 4.31 1bl3A1 ALA 169 HB3 -0.00 -0.01 -0.11 -0.04 1.41 1.24 1bl3A1 GLU 170 H -0.15 0.08 0.14 -0.55 8.60 8.13 1bl3A1 GLU 170 HA -0.14 0.18 0.59 -0.75 4.29 4.17 1bl3A1 GLU 170 HB2 -0.22 0.05 0.11 -0.04 2.09 1.99 1bl3A1 GLU 170 HB3 -0.66 -0.10 0.18 -0.04 1.99 1.37 1bl3A1 GLU 170 HG2 -0.53 -0.04 -0.26 -0.04 2.34 1.47 1bl3A1 GLU 170 HG3 -0.18 0.04 0.04 -0.04 2.34 2.20 1bl3A1 HIS 171 H -0.28 0.02 0.08 -0.55 8.41 7.69 1bl3A1 HIS 171 HA 0.01 0.22 0.74 -0.75 4.63 4.84 1bl3A1 HIS 171 HB2 0.01 -0.10 0.10 -0.04 3.26 3.23 1bl3A1 HIS 171 HB3 0.01 -0.02 0.08 -0.04 3.20 3.24 1bl3A1 HIS 171 HD2 0.01 0.01 0.07 -0.04 6.97 7.01 1bl3A1 HIS 171 HE1 0.01 0.06 -0.02 -0.04 7.75 7.76 1bl3A1 LEU 172 H 0.10 0.25 0.17 -0.55 8.37 8.34 1bl3A1 LEU 172 HA 0.04 0.14 0.33 -0.75 4.35 4.11 1bl3A1 LEU 172 HB2 0.04 0.11 0.08 -0.04 1.64 1.82 1bl3A1 LEU 172 HB3 0.05 -0.00 0.08 -0.04 1.64 1.72 1bl3A1 LEU 172 HG 0.03 -0.06 -0.25 -0.04 1.64 1.32 1bl3A1 LEU 172 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1bl3A1 LEU 172 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1bl3A1 LYS 173 H 0.09 0.10 -0.22 -0.55 8.42 7.83 1bl3A1 LYS 173 HA 0.05 0.03 0.38 -0.75 4.32 4.03 1bl3A1 LYS 173 HB2 0.04 0.07 0.05 -0.04 1.87 2.00 1bl3A1 LYS 173 HB3 0.04 0.04 0.10 -0.04 1.79 1.92 1bl3A1 LYS 173 HG2 0.06 -0.08 0.02 -0.04 1.46 1.42 1bl3A1 LYS 173 HG3 0.08 -0.01 -0.06 -0.04 1.46 1.43 1bl3A1 LYS 173 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1bl3A1 LYS 173 HD3 -0.03 0.03 0.01 -0.04 1.68 1.64 1bl3A1 LYS 173 HE2 -0.15 0.01 0.01 -0.04 2.99 2.82 1bl3A1 LYS 173 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 1bl3A1 THR 174 H 0.09 0.19 -0.32 -0.55 8.28 7.69 1bl3A1 THR 174 HA 0.05 0.09 0.48 -0.75 4.39 4.26 1bl3A1 THR 174 HB 0.05 0.11 0.11 -0.04 4.32 4.55 1bl3A1 THR 174 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1bl3A1 ALA 175 H 0.04 0.35 -0.10 -0.55 8.40 8.15 1bl3A1 ALA 175 HA 0.02 0.08 0.28 -0.75 4.34 3.96 1bl3A1 ALA 175 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 1bl3A1 VAL 176 H 0.04 0.56 -0.34 -0.55 8.24 7.95 1bl3A1 VAL 176 HA 0.03 0.04 0.34 -0.75 4.13 3.79 1bl3A1 VAL 176 HB 0.04 0.10 0.07 -0.04 2.12 2.30 1bl3A1 VAL 176 HG13 0.04 -0.02 -0.34 -0.04 0.97 0.61 1bl3A1 VAL 176 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1bl3A1 GLN 177 H 0.05 0.39 -0.17 -0.55 8.47 8.19 1bl3A1 GLN 177 HA 0.07 0.04 0.46 -0.75 4.36 4.18 1bl3A1 GLN 177 HB2 0.05 0.12 0.18 -0.04 2.15 2.46 1bl3A1 GLN 177 HB3 0.08 -0.02 0.06 -0.04 2.02 2.09 1bl3A1 GLN 177 HG2 0.06 0.20 0.16 -0.04 2.40 2.77 1bl3A1 GLN 177 HG3 0.06 -0.02 0.07 -0.04 2.39 2.45 1bl3A1 GLN 177 HE21 0.10 0.33 0.25 -0.04 6.97 7.60 1bl3A1 GLN 177 HE22 0.07 -0.07 0.11 -0.04 7.69 7.76 1bl3A1 MET 178 H 0.04 0.52 -0.19 -0.55 8.47 8.29 1bl3A1 MET 178 HA 0.03 0.03 0.45 -0.75 4.52 4.27 1bl3A1 MET 178 HB2 0.02 0.10 0.11 -0.04 2.15 2.34 1bl3A1 MET 178 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.95 1bl3A1 MET 178 HG2 -0.06 -0.03 0.00 -0.04 2.63 2.50 1bl3A1 MET 178 HG3 -0.01 0.05 -0.01 -0.04 2.56 2.55 1bl3A1 MET 178 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.03 1bl3A1 ALA 179 H 0.05 0.56 -0.24 -0.55 8.40 8.23 1bl3A1 ALA 179 HA 0.08 0.02 0.33 -0.75 4.34 4.01 1bl3A1 ALA 179 HB3 0.03 0.03 -0.04 -0.04 1.41 1.40 1bl3A1 VAL 180 H 0.07 0.40 -0.28 -0.55 8.24 7.88 1bl3A1 VAL 180 HA 0.01 0.02 0.45 -0.75 4.13 3.86 1bl3A1 VAL 180 HB 0.06 0.10 0.16 -0.04 2.12 2.40 1bl3A1 VAL 180 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.72 1bl3A1 VAL 180 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1bl3A1 PHE 181 H 0.21 0.57 -0.12 -0.55 8.34 8.45 1bl3A1 PHE 181 HA -0.10 -0.00 0.39 -0.75 4.62 4.15 1bl3A1 PHE 181 HB2 0.05 0.06 0.17 -0.04 3.15 3.40 1bl3A1 PHE 181 HB3 0.05 0.21 0.24 -0.04 3.06 3.52 1bl3A1 PHE 181 HD2 0.13 0.02 -0.17 -0.04 7.28 7.22 1bl3A1 PHE 181 HE2 0.12 -0.01 -0.05 -0.04 7.38 7.41 1bl3A1 PHE 181 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.30 1bl3A1 ILE 182 H 0.27 0.65 -0.11 -0.55 8.25 8.51 1bl3A1 ILE 182 HA 0.24 -0.02 0.35 -0.75 4.18 4.00 1bl3A1 ILE 182 HB 0.13 0.06 0.12 -0.04 1.89 2.16 1bl3A1 ILE 182 HG12 0.17 -0.05 0.01 -0.04 1.49 1.58 1bl3A1 ILE 182 HG13 0.24 0.06 0.05 -0.04 1.21 1.52 1bl3A1 ILE 182 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 1bl3A1 ILE 182 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 1bl3A1 HIS 183 H 0.13 0.58 -0.19 -0.55 8.41 8.38 1bl3A1 HIS 183 HA -0.02 0.02 0.48 -0.75 4.63 4.35 1bl3A1 HIS 183 HB2 -0.03 -0.04 0.10 -0.04 3.26 3.25 1bl3A1 HIS 183 HB3 -0.06 0.09 0.21 -0.04 3.20 3.39 1bl3A1 HIS 183 HD2 -0.16 -0.07 -0.12 -0.04 6.97 6.57 1bl3A1 HIS 183 HE1 -0.06 -0.04 0.02 -0.04 7.75 7.63 1bl3A1 ASN 184 H -0.13 0.68 -0.11 -0.55 8.53 8.42 1bl3A1 ASN 184 HA -0.24 0.00 0.63 -0.75 4.76 4.41 1bl3A1 ASN 184 HB2 -0.48 0.16 0.14 -0.04 2.88 2.66 1bl3A1 ASN 184 HB3 -0.24 -0.11 0.05 -0.04 2.79 2.45 1bl3A1 ASN 184 HD21 -0.59 0.56 0.20 -0.04 7.03 7.16 1bl3A1 ASN 184 HD22 -0.24 -0.05 0.00 -0.04 7.74 7.41 1bl3A1 HIS 185 H -0.22 0.51 -0.08 -0.55 8.41 8.07 1bl3A1 HIS 185 HA -0.12 0.05 0.89 -0.75 4.63 4.70 1bl3A1 HIS 185 HB2 -0.34 0.13 0.04 -0.04 3.26 3.05 1bl3A1 HIS 185 HB3 -0.19 -0.08 0.07 -0.04 3.20 2.96 1bl3A1 HIS 185 HD2 -2.69 -0.03 -0.01 -0.04 6.97 4.20 1bl3A1 HIS 185 HE1 -0.04 0.01 -0.06 -0.04 7.75 7.62 1bl3A1 LYS 186 H -0.04 0.38 -0.10 -0.55 8.42 8.10 1bl3A1 LYS 186 HA 0.04 -0.07 0.43 -0.75 4.32 3.96 1bl3A1 LYS 186 HB2 0.02 0.13 0.17 -0.04 1.87 2.15 1bl3A1 LYS 186 HB3 -0.06 0.02 0.16 -0.04 1.79 1.87 1bl3A1 LYS 186 HG2 -0.01 0.04 -0.27 -0.04 1.46 1.18 1bl3A1 LYS 186 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.36 1bl3A1 LYS 186 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1bl3A1 LYS 186 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.62 1bl3A1 LYS 186 HE2 0.02 0.10 -0.07 -0.04 2.99 2.99 1bl3A1 LYS 186 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1bl3A1 ARG 187 H 0.03 0.08 0.19 -0.55 8.46 8.20 1bl3A1 ARG 187 HA 0.03 -0.05 0.35 -0.75 4.34 3.91 1bl3A1 ARG 187 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 1bl3A1 ARG 187 HB3 0.03 -0.01 0.06 -0.04 1.80 1.83 1bl3A1 ARG 187 HG2 0.04 -0.04 -0.50 -0.04 1.67 1.12 1bl3A1 ARG 187 HG3 0.04 0.01 -0.37 -0.04 1.67 1.31 1bl3A1 ARG 187 HD2 0.02 -0.06 -0.46 -0.04 3.22 2.68 1bl3A1 ARG 187 HD3 0.02 0.01 -0.14 -0.04 3.22 3.07 1bl3A1 LYS 188 H 0.07 0.13 0.08 -0.55 8.42 8.14 1bl3A1 LYS 188 HA 0.05 0.14 0.91 -0.75 4.32 4.66 1bl3A1 LYS 188 HB2 0.15 0.15 0.03 -0.04 1.87 2.17 1bl3A1 LYS 188 HB3 0.15 -0.04 0.06 -0.04 1.79 1.91 1bl3A1 LYS 188 HG2 -0.03 0.20 -0.28 -0.04 1.46 1.30 1bl3A1 LYS 188 HG3 -0.09 0.04 0.04 -0.04 1.46 1.41 1bl3A1 LYS 188 HD2 0.02 -0.08 0.05 -0.04 1.69 1.64 1bl3A1 LYS 188 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 1bl3A1 LYS 188 HE2 -0.07 0.04 0.03 -0.04 2.99 2.94 1bl3A1 LYS 188 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1bl3A1 GLY 189 H 0.06 0.17 0.13 -0.55 8.43 8.24 1bl3A1 GLY 189 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 1bl3A1 GLY 189 HA3 0.00 0.16 0.46 -0.51 4.01 4.12 1bl3A1 GLY 190 H 0.03 0.07 -0.49 -0.55 8.43 7.50 1bl3A1 GLY 190 HA2 0.01 -0.01 0.20 -0.51 4.01 3.70 1bl3A1 GLY 190 HA3 0.00 0.09 0.38 -0.51 4.01 3.98 1bl3A1 ILE 191 H 0.02 0.35 -0.48 -0.55 8.25 7.58 1bl3A1 ILE 191 HA 0.01 0.07 0.73 -0.75 4.18 4.23 1bl3A1 ILE 191 HB -0.01 0.04 -0.17 -0.04 1.89 1.71 1bl3A1 ILE 191 HG12 0.00 0.12 -0.08 -0.04 1.49 1.49 1bl3A1 ILE 191 HG13 -0.00 -0.07 0.10 -0.04 1.21 1.20 1bl3A1 ILE 191 HG23 -0.03 0.04 -0.07 -0.04 0.93 0.83 1bl3A1 ILE 191 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1bl3A1 GLY 192 H 0.02 0.10 0.10 -0.55 8.43 8.10 1bl3A1 GLY 192 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 1bl3A1 GLY 192 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 1bl3A1 GLY 193 H 0.04 0.09 0.18 -0.55 8.43 8.19 1bl3A1 GLY 193 HA2 0.04 0.00 0.38 -0.51 4.01 3.92 1bl3A1 GLY 193 HA3 0.05 0.17 0.48 -0.51 4.01 4.20 1bl3A1 TYR 194 H 0.13 0.10 -0.21 -0.55 8.29 7.76 1bl3A1 TYR 194 HA -0.01 0.25 0.93 -0.75 4.56 4.98 1bl3A1 TYR 194 HB2 -0.01 0.09 -0.07 -0.04 3.06 3.02 1bl3A1 TYR 194 HB3 -0.02 0.04 0.08 -0.04 2.98 3.05 1bl3A1 TYR 194 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.05 1bl3A1 TYR 194 HE2 -0.02 -0.02 -0.00 -0.04 6.85 6.77 1bl3A1 SER 195 H 0.01 -0.03 -0.10 -0.55 8.46 7.79 1bl3A1 SER 195 HA -0.10 0.29 0.54 -0.75 4.49 4.47 1bl3A1 SER 195 HB2 -0.03 0.16 -0.18 -0.04 3.95 3.86 1bl3A1 SER 195 HB3 0.00 0.01 -0.18 -0.04 3.93 3.72 1bl3A1 ALA 196 H -0.20 0.31 0.18 -0.55 8.40 8.14 1bl3A1 ALA 196 HA -0.17 0.18 0.39 -0.75 4.34 3.99 1bl3A1 ALA 196 HB3 -0.17 -0.00 -0.01 -0.04 1.41 1.19 1bl3A1 GLY 197 H -0.02 0.72 -0.03 -0.55 8.43 8.55 1bl3A1 GLY 197 HA2 0.19 -0.00 0.40 -0.51 4.01 4.09 1bl3A1 GLY 197 HA3 0.14 0.10 0.27 -0.51 4.01 4.01 1bl3A1 GLU 198 H 0.00 0.23 -0.31 -0.55 8.60 7.98 1bl3A1 GLU 198 HA 0.03 0.09 0.59 -0.75 4.29 4.24 1bl3A1 GLU 198 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 1bl3A1 GLU 198 HB3 0.02 0.12 -0.00 -0.04 1.99 2.09 1bl3A1 GLU 198 HG2 0.02 0.05 0.03 -0.04 2.34 2.41 1bl3A1 GLU 198 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.29 1bl3A1 ARG 199 H -0.07 0.58 -0.12 -0.55 8.46 8.30 1bl3A1 ARG 199 HA -0.04 0.04 0.40 -0.75 4.34 3.99 1bl3A1 ARG 199 HB2 -0.15 0.13 0.18 -0.04 1.90 2.02 1bl3A1 ARG 199 HB3 -0.12 -0.03 0.00 -0.04 1.80 1.61 1bl3A1 ARG 199 HG2 -0.11 -0.03 0.02 -0.04 1.67 1.50 1bl3A1 ARG 199 HG3 -0.32 0.14 -0.24 -0.04 1.67 1.21 1bl3A1 ARG 199 HD2 -0.17 -0.02 0.03 -0.04 3.22 3.02 1bl3A1 ARG 199 HD3 -0.41 -0.04 0.01 -0.04 3.22 2.74 1bl3A1 ILE 200 H -0.15 0.53 -0.06 -0.55 8.25 8.02 1bl3A1 ILE 200 HA -0.29 0.02 0.44 -0.75 4.18 3.60 1bl3A1 ILE 200 HB -0.58 -0.06 0.12 -0.04 1.89 1.32 1bl3A1 ILE 200 HG12 -1.00 0.04 -0.18 -0.04 1.49 0.31 1bl3A1 ILE 200 HG13 -1.22 -0.03 0.07 -0.04 1.21 -0.01 1bl3A1 ILE 200 HG23 -0.60 0.04 0.04 -0.04 0.93 0.37 1bl3A1 ILE 200 HD13 -2.13 -0.00 -0.04 -0.04 0.88 -1.34 1bl3A1 VAL 201 H -0.05 0.31 -0.28 -0.55 8.24 7.67 1bl3A1 VAL 201 HA 0.13 0.03 0.38 -0.75 4.13 3.92 1bl3A1 VAL 201 HB 0.05 0.16 0.18 -0.04 2.12 2.46 1bl3A1 VAL 201 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1bl3A1 VAL 201 HG23 0.17 -0.01 0.06 -0.04 0.95 1.13 1bl3A1 ASP 202 H -0.01 0.41 -0.26 -0.55 8.40 7.99 1bl3A1 ASP 202 HA 0.01 0.04 0.54 -0.75 4.63 4.47 1bl3A1 ASP 202 HB2 0.01 0.15 0.14 -0.04 2.71 2.97 1bl3A1 ASP 202 HB3 0.00 0.04 0.04 -0.04 2.70 2.75 1bl3A1 ILE 203 H -0.04 0.63 -0.01 -0.55 8.25 8.28 1bl3A1 ILE 203 HA -0.00 0.02 0.41 -0.75 4.18 3.85 1bl3A1 ILE 203 HB -0.06 0.05 0.22 -0.04 1.89 2.05 1bl3A1 ILE 203 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.40 1bl3A1 ILE 203 HG13 -0.02 0.03 0.07 -0.04 1.21 1.24 1bl3A1 ILE 203 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.77 1bl3A1 ILE 203 HD13 -0.04 -0.04 -0.25 -0.04 0.88 0.51 1bl3A1 ILE 204 H -0.03 0.72 0.01 -0.55 8.25 8.40 1bl3A1 ILE 204 HA 0.04 0.03 0.41 -0.75 4.18 3.91 1bl3A1 ILE 204 HB 0.12 0.04 0.14 -0.04 1.89 2.15 1bl3A1 ILE 204 HG12 -0.12 0.09 0.05 -0.04 1.49 1.47 1bl3A1 ILE 204 HG13 0.28 -0.01 0.04 -0.04 1.21 1.47 1bl3A1 ILE 204 HG23 0.14 -0.00 -0.09 -0.04 0.93 0.93 1bl3A1 ILE 204 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.81 1bl3A1 ALA 205 H 0.03 0.46 -0.21 -0.55 8.40 8.13 1bl3A1 ALA 205 HA 0.03 0.01 0.45 -0.75 4.34 4.07 1bl3A1 ALA 205 HB3 0.02 0.01 0.15 -0.04 1.41 1.54 1bl3A1 THR 206 H 0.01 0.70 -0.10 -0.55 8.28 8.35 1bl3A1 THR 206 HA 0.01 -0.02 0.45 -0.75 4.39 4.08 1bl3A1 THR 206 HB 0.01 0.11 0.15 -0.04 4.32 4.55 1bl3A1 THR 206 HG23 0.00 -0.03 0.00 -0.04 1.22 1.15 1bl3A1 ASP 207 H 0.02 0.23 -0.77 -0.55 8.40 7.33 1bl3A1 ASP 207 HA 0.01 0.08 0.77 -0.75 4.63 4.73 1bl3A1 ASP 207 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 1bl3A1 ASP 207 HB3 0.03 0.16 0.17 -0.04 2.70 3.02 1bl3A1 ILE 208 H 0.02 0.35 -0.01 -0.55 8.25 8.06 1bl3A1 ILE 208 HA 0.02 0.10 0.41 -0.75 4.18 3.95 1bl3A1 ILE 208 HB 0.01 -0.06 0.07 -0.04 1.89 1.88 1bl3A1 ILE 208 HG12 0.02 0.12 0.22 -0.04 1.49 1.80 1bl3A1 ILE 208 HG13 0.01 -0.02 0.09 -0.04 1.21 1.25 1bl3A1 ILE 208 HG23 0.04 0.11 -0.00 -0.04 0.93 1.04 1bl3A1 ILE 208 HD13 0.01 -0.03 0.03 -0.04 0.88 0.84