============================================================================= 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 25.114 -3.910 22.275 -99.200 -91.000 TRP6 5 1.020 25.102 -4.415 19.965 -99.200 -91.000 HIS 11 0.900 44.308 -2.389 14.323 -99.200 -91.000 HIS 22 0.900 22.734 -8.379 22.206 -99.200 -91.000 TYR 27 0.840 23.457 -7.497 15.113 -99.200 -91.000 TYR 43 0.840 29.040 9.429 12.327 -99.200 -91.000 PHE 44 1.000 30.596 0.938 15.477 -99.200 -91.000 TRP 52 1.040 21.001 -3.327 17.342 -99.200 -91.000 TRP6 52 1.020 19.247 -4.860 16.928 -99.200 -91.000 HIS 58 0.900 31.226 -4.871 29.993 -99.200 -91.000 PHE 65 1.000 37.339 1.019 21.981 -99.200 -91.000 TRP 75 1.040 28.685 11.394 31.077 -99.200 -91.000 TRP6 75 1.020 29.986 13.355 31.352 -99.200 -91.000 TRP 76 1.040 22.571 13.404 23.633 -99.200 -91.000 TRP6 76 1.020 21.415 11.941 22.181 -99.200 -91.000 PHE 83 1.000 36.666 2.845 29.848 -99.200 -91.000 HIS 105 0.900 37.251 0.801 -2.807 -99.200 -91.000 PHE 115 1.000 23.391 -10.253 3.780 -99.200 -91.000 HIS 117 0.900 28.598 -13.150 13.188 -99.200 -91.000 HIS 119 0.900 20.884 -11.331 7.908 -99.200 -91.000 TYR 128 0.840 16.054 -20.027 16.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bl3B1 SER 57 HA -0.02 0.06 0.23 -0.75 4.49 4.00 1bl3B1 SER 57 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1bl3B1 SER 57 HB3 0.01 -0.07 0.03 -0.04 3.93 3.87 1bl3B1 PRO 58 HA -0.04 0.05 0.57 -0.51 4.44 4.51 1bl3B1 PRO 58 HB2 0.10 0.06 0.04 -0.04 2.28 2.44 1bl3B1 PRO 58 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 1bl3B1 PRO 58 HG2 0.06 0.08 0.02 -0.04 2.03 2.15 1bl3B1 PRO 58 HG3 0.02 0.08 0.04 -0.04 2.03 2.14 1bl3B1 PRO 58 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 1bl3B1 PRO 58 HD3 -0.00 0.15 0.15 -0.04 3.65 3.90 1bl3B1 GLY 59 H 0.08 0.06 -0.31 -0.55 8.43 7.72 1bl3B1 GLY 59 HA2 0.30 0.42 0.82 -0.51 4.01 5.04 1bl3B1 GLY 59 HA3 0.16 0.01 0.35 -0.51 4.01 4.02 1bl3B1 ILE 60 H 0.02 0.29 -0.25 -0.55 8.25 7.75 1bl3B1 ILE 60 HA 0.22 0.24 0.92 -0.75 4.18 4.81 1bl3B1 ILE 60 HB -0.07 0.10 0.14 -0.04 1.89 2.02 1bl3B1 ILE 60 HG12 0.12 -0.04 -0.09 -0.04 1.49 1.44 1bl3B1 ILE 60 HG13 0.04 -0.00 -0.02 -0.04 1.21 1.18 1bl3B1 ILE 60 HG23 0.15 -0.03 -0.16 -0.04 0.93 0.85 1bl3B1 ILE 60 HD13 0.13 0.00 -0.03 -0.04 0.88 0.94 1bl3B1 TRP 61 H 0.35 0.66 0.47 -0.55 7.97 8.91 1bl3B1 TRP 61 HA 0.02 0.12 1.09 -0.75 4.62 5.10 1bl3B1 TRP 61 HB2 0.07 0.02 0.05 -0.04 3.23 3.33 1bl3B1 TRP 61 HB3 0.08 -0.03 -0.08 -0.04 3.23 3.16 1bl3B1 TRP 61 HD1 0.11 0.09 -0.56 -0.04 7.22 6.82 1bl3B1 TRP 61 HE1 0.10 0.12 -0.25 -0.04 10.20 10.14 1bl3B1 TRP 61 HE3 0.12 -0.06 -0.47 -0.04 7.59 7.14 1bl3B1 TRP 61 HZ2 -0.82 0.05 -0.13 -0.04 7.44 6.49 1bl3B1 TRP 61 HZ3 0.20 0.02 -0.30 -0.04 7.13 7.00 1bl3B1 TRP 61 HH2 -0.44 0.00 -0.18 -0.04 7.19 6.53 1bl3B1 GLN 62 H 0.17 0.62 0.43 -0.55 8.47 9.14 1bl3B1 GLN 62 HA 0.08 0.25 1.11 -0.75 4.36 5.05 1bl3B1 GLN 62 HB2 0.01 -0.06 0.20 -0.04 2.15 2.25 1bl3B1 GLN 62 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1bl3B1 GLN 62 HG2 -0.03 0.09 -0.02 -0.04 2.40 2.40 1bl3B1 GLN 62 HG3 -0.05 -0.02 -0.09 -0.04 2.39 2.18 1bl3B1 GLN 62 HE21 -0.11 0.04 0.03 -0.04 6.97 6.90 1bl3B1 GLN 62 HE22 -0.18 0.06 -0.08 -0.04 7.69 7.44 1bl3B1 LEU 63 H -0.11 0.61 0.37 -0.55 8.37 8.70 1bl3B1 LEU 63 HA 0.04 0.42 1.19 -0.75 4.35 5.24 1bl3B1 LEU 63 HB2 -0.13 -0.01 -0.03 -0.04 1.64 1.44 1bl3B1 LEU 63 HB3 -0.07 -0.10 -0.08 -0.04 1.64 1.35 1bl3B1 LEU 63 HG 0.10 0.10 -0.05 -0.04 1.64 1.75 1bl3B1 LEU 63 HD13 0.18 0.02 -0.32 -0.04 0.93 0.77 1bl3B1 LEU 63 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.89 1bl3B1 ASP 64 H 0.05 0.67 0.41 -0.55 8.40 8.98 1bl3B1 ASP 64 HA 0.20 -0.04 0.55 -0.75 4.63 4.58 1bl3B1 ASP 64 HB2 -0.04 0.14 -0.20 -0.04 2.71 2.56 1bl3B1 ASP 64 HB3 0.01 0.02 -0.15 -0.04 2.70 2.54 1bl3B1 CYS 65 H 0.20 0.11 0.22 -0.55 8.50 8.48 1bl3B1 CYS 65 HA -0.08 0.36 1.13 -0.75 4.58 5.24 1bl3B1 CYS 65 HB2 0.01 -0.08 0.13 -0.04 2.97 2.98 1bl3B1 CYS 65 HB3 -0.23 0.06 -0.03 -0.04 2.97 2.74 1bl3B1 THR 66 H -0.20 0.73 0.45 -0.55 8.28 8.71 1bl3B1 THR 66 HA -0.04 0.16 0.85 -0.75 4.39 4.60 1bl3B1 THR 66 HB -0.04 0.01 -0.06 -0.04 4.32 4.18 1bl3B1 THR 66 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.96 1bl3B1 HIS 67 H 0.11 0.23 0.20 -0.55 8.41 8.40 1bl3B1 HIS 67 HA 0.00 0.38 1.17 -0.75 4.63 5.43 1bl3B1 HIS 67 HB2 0.00 -0.02 -0.01 -0.04 3.26 3.20 1bl3B1 HIS 67 HB3 0.00 0.01 -0.04 -0.04 3.20 3.14 1bl3B1 HIS 67 HD2 -0.01 0.03 -0.24 -0.04 6.97 6.70 1bl3B1 HIS 67 HE1 0.01 0.02 -0.15 -0.04 7.75 7.58 1bl3B1 LEU 68 H 0.07 0.64 0.28 -0.55 8.37 8.82 1bl3B1 LEU 68 HA 0.05 0.11 0.69 -0.75 4.35 4.43 1bl3B1 LEU 68 HB2 0.02 -0.01 -0.31 -0.04 1.64 1.31 1bl3B1 LEU 68 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.52 1bl3B1 LEU 68 HG 0.03 -0.03 0.04 -0.04 1.64 1.63 1bl3B1 LEU 68 HD13 0.03 0.02 0.10 -0.04 0.93 1.04 1bl3B1 LEU 68 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1bl3B1 GLU 69 H 0.03 0.22 0.14 -0.55 8.60 8.44 1bl3B1 GLU 69 HA 0.02 0.08 0.34 -0.75 4.29 3.97 1bl3B1 GLU 69 HB2 0.03 0.08 0.00 -0.04 2.09 2.17 1bl3B1 GLU 69 HB3 0.03 0.05 0.18 -0.04 1.99 2.21 1bl3B1 GLU 69 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1bl3B1 GLU 69 HG3 0.03 -0.10 -0.22 -0.04 2.34 2.01 1bl3B1 GLY 70 H 0.04 0.00 -0.40 -0.55 8.43 7.52 1bl3B1 GLY 70 HA2 0.04 -0.02 0.20 -0.51 4.01 3.72 1bl3B1 GLY 70 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 1bl3B1 LYS 71 H 0.05 0.49 -0.25 -0.55 8.42 8.16 1bl3B1 LYS 71 HA 0.04 0.20 0.93 -0.75 4.32 4.73 1bl3B1 LYS 71 HB2 0.03 0.22 0.05 -0.04 1.87 2.13 1bl3B1 LYS 71 HB3 0.02 -0.04 -0.08 -0.04 1.79 1.64 1bl3B1 LYS 71 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 1bl3B1 LYS 71 HG3 0.02 0.12 -0.18 -0.04 1.46 1.38 1bl3B1 LYS 71 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 1bl3B1 LYS 71 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.57 1bl3B1 LYS 71 HE2 0.05 -0.12 0.03 -0.04 2.99 2.90 1bl3B1 LYS 71 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 1bl3B1 VAL 72 H 0.01 0.26 0.15 -0.55 8.24 8.11 1bl3B1 VAL 72 HA -0.17 0.24 0.92 -0.75 4.13 4.37 1bl3B1 VAL 72 HB -0.06 0.00 -0.02 -0.04 2.12 2.00 1bl3B1 VAL 72 HG13 -0.19 -0.02 -0.10 -0.04 0.97 0.62 1bl3B1 VAL 72 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.90 1bl3B1 ILE 73 H -0.23 0.88 0.38 -0.55 8.25 8.73 1bl3B1 ILE 73 HA -0.05 0.24 0.95 -0.75 4.18 4.56 1bl3B1 ILE 73 HB -0.07 -0.04 -0.02 -0.04 1.89 1.72 1bl3B1 ILE 73 HG12 -0.01 -0.02 -0.28 -0.04 1.49 1.15 1bl3B1 ILE 73 HG13 -0.03 -0.03 -0.51 -0.04 1.21 0.59 1bl3B1 ILE 73 HG23 -0.01 -0.00 -0.32 -0.04 0.93 0.55 1bl3B1 ILE 73 HD13 -0.00 -0.00 -0.23 -0.04 0.88 0.61 1bl3B1 LEU 74 H -0.10 0.61 0.25 -0.55 8.37 8.58 1bl3B1 LEU 74 HA -0.16 0.08 0.77 -0.75 4.35 4.28 1bl3B1 LEU 74 HB2 -0.26 -0.07 0.02 -0.04 1.64 1.28 1bl3B1 LEU 74 HB3 -0.48 0.05 0.14 -0.04 1.64 1.31 1bl3B1 LEU 74 HG -1.38 0.06 -0.23 -0.04 1.64 0.05 1bl3B1 LEU 74 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 1bl3B1 LEU 74 HD23 -0.42 -0.01 -0.08 -0.04 0.89 0.34 1bl3B1 VAL 75 H -0.07 0.82 0.46 -0.55 8.24 8.91 1bl3B1 VAL 75 HA 0.04 0.29 1.22 -0.75 4.13 4.92 1bl3B1 VAL 75 HB -0.00 -0.04 0.01 -0.04 2.12 2.05 1bl3B1 VAL 75 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1bl3B1 VAL 75 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1bl3B1 ALA 76 H 0.22 0.75 0.39 -0.55 8.40 9.22 1bl3B1 ALA 76 HA 0.24 0.32 1.07 -0.75 4.34 5.23 1bl3B1 ALA 76 HB3 0.50 -0.01 -0.02 -0.04 1.41 1.83 1bl3B1 VAL 77 H 0.23 0.70 0.36 -0.55 8.24 8.98 1bl3B1 VAL 77 HA 0.07 0.33 1.06 -0.75 4.13 4.83 1bl3B1 VAL 77 HB -0.01 -0.13 0.06 -0.04 2.12 2.00 1bl3B1 VAL 77 HG13 -0.08 0.04 -0.35 -0.04 0.97 0.53 1bl3B1 VAL 77 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 1bl3B1 HIS 78 H -0.29 0.74 0.14 -0.55 8.41 8.46 1bl3B1 HIS 78 HA -1.56 0.23 0.73 -0.75 4.63 3.27 1bl3B1 HIS 78 HB2 -2.03 0.07 0.05 -0.04 3.26 1.31 1bl3B1 HIS 78 HB3 -0.68 -0.17 0.25 -0.04 3.20 2.55 1bl3B1 HIS 78 HD2 -1.44 0.08 -0.06 -0.04 6.97 5.50 1bl3B1 HIS 78 HE1 -0.27 -0.01 0.04 -0.04 7.75 7.46 1bl3B1 VAL 79 H -0.43 0.34 0.16 -0.55 8.24 7.76 1bl3B1 VAL 79 HA -0.22 -0.03 0.21 -0.75 4.13 3.34 1bl3B1 VAL 79 HB -0.29 0.09 0.07 -0.04 2.12 1.95 1bl3B1 VAL 79 HG13 -0.17 0.00 -0.14 -0.04 0.97 0.62 1bl3B1 VAL 79 HG23 -0.15 -0.01 -0.05 -0.04 0.95 0.70 1bl3B1 ALA 80 H -0.70 0.20 -0.13 -0.55 8.40 7.22 1bl3B1 ALA 80 HA -0.23 0.05 0.32 -0.75 4.34 3.72 1bl3B1 ALA 80 HB3 -0.40 0.04 0.00 -0.04 1.41 1.01 1bl3B1 SER 81 H -0.28 0.20 -0.22 -0.55 8.46 7.61 1bl3B1 SER 81 HA -0.08 0.30 1.13 -0.75 4.49 5.08 1bl3B1 SER 81 HB2 -0.05 -0.07 0.04 -0.04 3.95 3.83 1bl3B1 SER 81 HB3 -0.01 0.05 -0.19 -0.04 3.93 3.74 1bl3B1 GLY 82 H -0.12 0.68 0.12 -0.55 8.43 8.56 1bl3B1 GLY 82 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 1bl3B1 GLY 82 HA3 0.01 0.16 0.77 -0.51 4.01 4.44 1bl3B1 TYR 83 H 0.04 0.01 -0.23 -0.55 8.29 7.56 1bl3B1 TYR 83 HA 0.03 0.02 0.37 -0.75 4.56 4.23 1bl3B1 TYR 83 HB2 -0.19 0.20 0.00 -0.04 3.06 3.04 1bl3B1 TYR 83 HB3 -0.35 -0.08 0.10 -0.04 2.98 2.61 1bl3B1 TYR 83 HD2 -0.15 -0.10 -0.28 -0.04 7.15 6.58 1bl3B1 TYR 83 HE2 0.29 -0.03 -0.13 -0.04 6.85 6.94 1bl3B1 ILE 84 H -0.61 0.19 0.22 -0.55 8.25 7.50 1bl3B1 ILE 84 HA 0.05 0.27 1.01 -0.75 4.18 4.75 1bl3B1 ILE 84 HB -0.05 0.02 0.07 -0.04 1.89 1.89 1bl3B1 ILE 84 HG12 -0.30 -0.01 -0.02 -0.04 1.49 1.11 1bl3B1 ILE 84 HG13 -0.15 -0.02 -0.48 -0.04 1.21 0.52 1bl3B1 ILE 84 HG23 -0.18 0.02 -0.24 -0.04 0.93 0.49 1bl3B1 ILE 84 HD13 -0.23 -0.01 -0.14 -0.04 0.88 0.45 1bl3B1 GLU 85 H 0.19 0.64 0.38 -0.55 8.60 9.27 1bl3B1 GLU 85 HA 0.07 0.11 0.71 -0.75 4.29 4.43 1bl3B1 GLU 85 HB2 0.32 -0.04 0.05 -0.04 2.09 2.38 1bl3B1 GLU 85 HB3 0.14 0.02 0.03 -0.04 1.99 2.14 1bl3B1 GLU 85 HG2 0.31 0.16 -0.23 -0.04 2.34 2.54 1bl3B1 GLU 85 HG3 0.67 -0.02 -0.26 -0.04 2.34 2.69 1bl3B1 ALA 86 H 0.14 0.31 0.20 -0.55 8.40 8.50 1bl3B1 ALA 86 HA 0.19 0.43 0.85 -0.75 4.34 5.06 1bl3B1 ALA 86 HB3 0.04 -0.02 -0.11 -0.04 1.41 1.28 1bl3B1 GLU 87 H 0.08 0.37 0.19 -0.55 8.60 8.70 1bl3B1 GLU 87 HA 0.10 0.05 0.55 -0.75 4.29 4.23 1bl3B1 GLU 87 HB2 0.21 0.17 -0.20 -0.04 2.09 2.23 1bl3B1 GLU 87 HB3 0.33 -0.05 -0.12 -0.04 1.99 2.10 1bl3B1 GLU 87 HG2 0.13 0.16 -0.28 -0.04 2.34 2.30 1bl3B1 GLU 87 HG3 0.10 -0.06 0.10 -0.04 2.34 2.44 1bl3B1 VAL 88 H 0.05 0.14 0.14 -0.55 8.24 8.03 1bl3B1 VAL 88 HA 0.00 0.25 0.71 -0.75 4.13 4.34 1bl3B1 VAL 88 HB 0.03 -0.06 0.13 -0.04 2.12 2.18 1bl3B1 VAL 88 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 1bl3B1 VAL 88 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1bl3B1 ILE 89 H -0.02 0.55 0.33 -0.55 8.25 8.56 1bl3B1 ILE 89 HA 0.04 0.24 0.91 -0.75 4.18 4.61 1bl3B1 ILE 89 HB -0.00 -0.07 0.05 -0.04 1.89 1.83 1bl3B1 ILE 89 HG12 -0.07 0.05 -0.07 -0.04 1.49 1.36 1bl3B1 ILE 89 HG13 -0.04 -0.09 -0.21 -0.04 1.21 0.82 1bl3B1 ILE 89 HG23 0.04 0.03 -0.15 -0.04 0.93 0.82 1bl3B1 ILE 89 HD13 -0.11 0.06 -0.08 -0.04 0.88 0.71 1bl3B1 PRO 90 HA -0.01 0.09 0.44 -0.51 4.44 4.46 1bl3B1 PRO 90 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 1bl3B1 PRO 90 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 1bl3B1 PRO 90 HG2 -0.02 -0.06 0.10 -0.04 2.03 2.02 1bl3B1 PRO 90 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 1bl3B1 PRO 90 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1bl3B1 PRO 90 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 1bl3B1 ALA 91 H -0.02 0.15 -0.16 -0.55 8.40 7.82 1bl3B1 ALA 91 HA -0.02 0.21 0.72 -0.75 4.34 4.50 1bl3B1 ALA 91 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.24 1bl3B1 GLU 92 H -0.02 0.24 0.04 -0.55 8.60 8.32 1bl3B1 GLU 92 HA -0.10 0.13 0.52 -0.75 4.29 4.08 1bl3B1 GLU 92 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 1bl3B1 GLU 92 HB3 -0.03 0.01 0.23 -0.04 1.99 2.16 1bl3B1 GLU 92 HG2 -0.11 -0.10 0.01 -0.04 2.34 2.09 1bl3B1 GLU 92 HG3 -0.12 0.03 -0.01 -0.04 2.34 2.20 1bl3B1 THR 93 H -0.08 0.47 -0.09 -0.55 8.28 8.03 1bl3B1 THR 93 HA -0.08 0.26 0.94 -0.75 4.39 4.76 1bl3B1 THR 93 HB -0.04 -0.08 0.11 -0.04 4.32 4.26 1bl3B1 THR 93 HG23 -0.04 0.03 -0.26 -0.04 1.22 0.91 1bl3B1 GLY 94 H -0.05 0.23 0.19 -0.55 8.43 8.25 1bl3B1 GLY 94 HA2 -0.05 0.27 0.51 -0.51 4.01 4.23 1bl3B1 GLY 94 HA3 -0.03 0.03 0.39 -0.51 4.01 3.89 1bl3B1 GLN 95 H -0.03 0.07 -0.12 -0.55 8.47 7.84 1bl3B1 GLN 95 HA -0.01 0.14 0.38 -0.75 4.36 4.12 1bl3B1 GLN 95 HB2 -0.04 0.12 0.02 -0.04 2.15 2.21 1bl3B1 GLN 95 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.03 1bl3B1 GLN 95 HG2 -0.03 -0.28 -0.01 -0.04 2.40 2.04 1bl3B1 GLN 95 HG3 -0.04 0.11 -0.21 -0.04 2.39 2.21 1bl3B1 GLN 95 HE21 -0.04 0.06 -0.02 -0.04 6.97 6.94 1bl3B1 GLN 95 HE22 -0.04 -0.00 -0.00 -0.04 7.69 7.60 1bl3B1 GLU 96 H -0.02 0.01 -0.27 -0.55 8.60 7.77 1bl3B1 GLU 96 HA 0.06 0.14 0.48 -0.75 4.29 4.22 1bl3B1 GLU 96 HB2 -0.03 -0.00 0.18 -0.04 2.09 2.20 1bl3B1 GLU 96 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 1bl3B1 GLU 96 HG2 -0.03 -0.09 0.02 -0.04 2.34 2.20 1bl3B1 GLU 96 HG3 -0.02 -0.15 0.12 -0.04 2.34 2.26 1bl3B1 THR 97 H -0.03 0.51 -0.07 -0.55 8.28 8.14 1bl3B1 THR 97 HA -0.01 0.05 0.38 -0.75 4.39 4.06 1bl3B1 THR 97 HB -0.04 0.04 0.06 -0.04 4.32 4.34 1bl3B1 THR 97 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 1bl3B1 ALA 98 H 0.05 0.75 -0.16 -0.55 8.40 8.49 1bl3B1 ALA 98 HA 0.08 0.05 0.38 -0.75 4.34 4.10 1bl3B1 ALA 98 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.35 1bl3B1 TYR 99 H 0.19 0.37 -0.25 -0.55 8.29 8.05 1bl3B1 TYR 99 HA -0.02 0.05 0.39 -0.75 4.56 4.23 1bl3B1 TYR 99 HB2 -0.01 0.06 0.14 -0.04 3.06 3.21 1bl3B1 TYR 99 HB3 0.03 0.06 0.14 -0.04 2.98 3.17 1bl3B1 TYR 99 HD2 -0.01 0.00 -0.03 -0.04 7.15 7.07 1bl3B1 TYR 99 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.76 1bl3B1 PHE 100 H 0.28 0.43 -0.26 -0.55 8.34 8.24 1bl3B1 PHE 100 HA -0.11 0.03 0.39 -0.75 4.62 4.19 1bl3B1 PHE 100 HB2 0.04 -0.01 0.05 -0.04 3.15 3.19 1bl3B1 PHE 100 HB3 0.03 0.09 0.14 -0.04 3.06 3.28 1bl3B1 PHE 100 HD2 0.02 0.03 -0.28 -0.04 7.28 7.01 1bl3B1 PHE 100 HE2 0.03 -0.01 -0.26 -0.04 7.38 7.09 1bl3B1 PHE 100 HZ 0.07 0.05 -0.27 -0.04 7.32 7.12 1bl3B1 LEU 101 H 0.25 0.58 -0.15 -0.55 8.37 8.50 1bl3B1 LEU 101 HA 0.11 -0.01 0.33 -0.75 4.35 4.02 1bl3B1 LEU 101 HB2 0.18 0.07 0.08 -0.04 1.64 1.93 1bl3B1 LEU 101 HB3 0.09 0.11 0.08 -0.04 1.64 1.87 1bl3B1 LEU 101 HG 0.05 0.05 -0.18 -0.04 1.64 1.52 1bl3B1 LEU 101 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1bl3B1 LEU 101 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1bl3B1 LEU 102 H -0.01 0.59 -0.18 -0.55 8.37 8.21 1bl3B1 LEU 102 HA 0.00 0.07 0.37 -0.75 4.35 4.04 1bl3B1 LEU 102 HB2 -0.08 0.05 0.13 -0.04 1.64 1.70 1bl3B1 LEU 102 HB3 -0.12 -0.01 -0.08 -0.04 1.64 1.39 1bl3B1 LEU 102 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 1bl3B1 LEU 102 HD13 -0.16 -0.03 -0.06 -0.04 0.93 0.65 1bl3B1 LEU 102 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1bl3B1 LYS 103 H -0.25 0.38 -0.30 -0.55 8.42 7.69 1bl3B1 LYS 103 HA -0.20 0.05 0.46 -0.75 4.32 3.87 1bl3B1 LYS 103 HB2 -0.39 0.11 0.15 -0.04 1.87 1.69 1bl3B1 LYS 103 HB3 -0.27 -0.05 -0.01 -0.04 1.79 1.42 1bl3B1 LYS 103 HG2 -0.39 -0.04 0.01 -0.04 1.46 0.99 1bl3B1 LYS 103 HG3 -0.65 0.28 0.08 -0.04 1.46 1.13 1bl3B1 LYS 103 HD2 -0.24 -0.01 -0.02 -0.04 1.69 1.38 1bl3B1 LYS 103 HD3 -0.39 -0.04 -0.02 -0.04 1.68 1.18 1bl3B1 LYS 103 HE2 -0.53 0.03 -0.12 -0.04 2.99 2.33 1bl3B1 LYS 103 HE3 -0.25 -0.01 -0.03 -0.04 2.99 2.66 1bl3B1 LEU 104 H -0.32 0.52 -0.07 -0.55 8.37 7.96 1bl3B1 LEU 104 HA -0.20 -0.01 0.37 -0.75 4.35 3.75 1bl3B1 LEU 104 HB2 -0.47 -0.02 0.04 -0.04 1.64 1.15 1bl3B1 LEU 104 HB3 -0.25 0.11 0.12 -0.04 1.64 1.58 1bl3B1 LEU 104 HG -0.63 0.04 -0.25 -0.04 1.64 0.77 1bl3B1 LEU 104 HD13 -0.39 -0.02 -0.09 -0.04 0.93 0.39 1bl3B1 LEU 104 HD23 -0.54 -0.02 -0.15 -0.04 0.89 0.15 1bl3B1 ALA 105 H -0.12 0.64 -0.14 -0.55 8.40 8.24 1bl3B1 ALA 105 HA -0.08 0.02 0.39 -0.75 4.34 3.93 1bl3B1 ALA 105 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1bl3B1 GLY 106 H -0.08 0.26 -0.56 -0.55 8.43 7.50 1bl3B1 GLY 106 HA2 -0.01 0.06 0.52 -0.51 4.01 4.07 1bl3B1 GLY 106 HA3 -0.05 -0.04 0.31 -0.51 4.01 3.71 1bl3B1 ARG 107 H -0.17 0.41 -0.19 -0.55 8.46 7.96 1bl3B1 ARG 107 HA -0.30 0.16 0.97 -0.75 4.34 4.42 1bl3B1 ARG 107 HB2 -0.57 -0.09 0.05 -0.04 1.90 1.25 1bl3B1 ARG 107 HB3 -0.29 -0.02 -0.00 -0.04 1.80 1.45 1bl3B1 ARG 107 HG2 -0.26 0.27 0.14 -0.04 1.67 1.78 1bl3B1 ARG 107 HG3 -1.69 -0.06 -0.25 -0.04 1.67 -0.36 1bl3B1 ARG 107 HD2 0.05 -0.07 -0.05 -0.04 3.22 3.10 1bl3B1 ARG 107 HD3 -0.11 -0.07 -0.06 -0.04 3.22 2.95 1bl3B1 TRP 108 H -0.05 0.43 0.13 -0.55 7.97 7.94 1bl3B1 TRP 108 HA -0.00 0.19 0.83 -0.75 4.62 4.88 1bl3B1 TRP 108 HB2 -0.09 -0.03 -0.10 -0.04 3.23 2.97 1bl3B1 TRP 108 HB3 0.23 0.05 -0.05 -0.04 3.23 3.41 1bl3B1 TRP 108 HD1 -0.14 -0.01 -0.09 -0.04 7.22 6.94 1bl3B1 TRP 108 HE1 0.15 -0.05 -0.11 -0.04 10.20 10.16 1bl3B1 TRP 108 HE3 -0.05 0.08 0.03 -0.04 7.59 7.61 1bl3B1 TRP 108 HZ2 -0.29 -0.04 -0.05 -0.04 7.44 7.01 1bl3B1 TRP 108 HZ3 -0.13 -0.01 -0.07 -0.04 7.13 6.88 1bl3B1 TRP 108 HH2 -0.18 -0.03 -0.04 -0.04 7.19 6.90 1bl3B1 PRO 109 HA 0.10 0.22 0.64 -0.51 4.44 4.88 1bl3B1 PRO 109 HB2 0.12 -0.01 0.07 -0.04 2.28 2.43 1bl3B1 PRO 109 HB3 0.09 0.04 0.04 -0.04 2.02 2.15 1bl3B1 PRO 109 HG2 0.19 -0.00 0.09 -0.04 2.03 2.27 1bl3B1 PRO 109 HG3 0.15 0.03 0.04 -0.04 2.03 2.21 1bl3B1 PRO 109 HD2 0.42 0.06 0.09 -0.04 3.68 4.21 1bl3B1 PRO 109 HD3 0.34 0.13 0.14 -0.04 3.65 4.23 1bl3B1 VAL 110 H 0.07 0.39 0.10 -0.55 8.24 8.25 1bl3B1 VAL 110 HA 0.25 0.09 0.61 -0.75 4.13 4.32 1bl3B1 VAL 110 HB -0.04 0.04 0.02 -0.04 2.12 2.11 1bl3B1 VAL 110 HG13 -0.05 -0.03 -0.23 -0.04 0.97 0.62 1bl3B1 VAL 110 HG23 -0.41 0.03 -0.23 -0.04 0.95 0.31 1bl3B1 LYS 111 H 0.20 0.55 0.39 -0.55 8.42 9.00 1bl3B1 LYS 111 HA 0.07 0.37 1.02 -0.75 4.32 5.02 1bl3B1 LYS 111 HB2 0.10 -0.11 0.07 -0.04 1.87 1.89 1bl3B1 LYS 111 HB3 0.06 -0.05 0.04 -0.04 1.79 1.81 1bl3B1 LYS 111 HG2 0.12 0.08 -0.15 -0.04 1.46 1.47 1bl3B1 LYS 111 HG3 0.07 -0.07 -0.04 -0.04 1.46 1.39 1bl3B1 LYS 111 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.62 1bl3B1 LYS 111 HD3 0.06 0.27 -0.05 -0.04 1.68 1.92 1bl3B1 LYS 111 HE2 0.09 0.02 -0.31 -0.04 2.99 2.75 1bl3B1 LYS 111 HE3 0.05 -0.06 -0.08 -0.04 2.99 2.85 1bl3B1 THR 112 H 0.15 0.48 0.27 -0.55 8.28 8.64 1bl3B1 THR 112 HA -0.01 0.30 1.04 -0.75 4.39 4.96 1bl3B1 THR 112 HB 0.08 -0.08 0.01 -0.04 4.32 4.29 1bl3B1 THR 112 HG23 -0.23 -0.01 -0.25 -0.04 1.22 0.68 1bl3B1 VAL 113 H -0.11 0.67 0.32 -0.55 8.24 8.56 1bl3B1 VAL 113 HA 0.09 0.31 1.12 -0.75 4.13 4.89 1bl3B1 VAL 113 HB -0.07 0.04 0.06 -0.04 2.12 2.11 1bl3B1 VAL 113 HG13 -0.09 -0.04 -0.25 -0.04 0.97 0.55 1bl3B1 VAL 113 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.73 1bl3B1 HIS 114 H 0.11 0.67 0.45 -0.55 8.41 9.10 1bl3B1 HIS 114 HA -0.19 0.36 1.15 -0.75 4.63 5.19 1bl3B1 HIS 114 HB2 -0.07 -0.09 0.17 -0.04 3.26 3.24 1bl3B1 HIS 114 HB3 -0.09 0.02 0.01 -0.04 3.20 3.09 1bl3B1 HIS 114 HD2 -0.01 0.04 -0.13 -0.04 6.97 6.82 1bl3B1 HIS 114 HE1 -0.02 0.00 -0.07 -0.04 7.75 7.63 1bl3B1 THR 115 H -0.37 0.64 0.43 -0.55 8.28 8.44 1bl3B1 THR 115 HA -0.38 0.25 1.08 -0.75 4.39 4.59 1bl3B1 THR 115 HB -1.53 -0.16 0.17 -0.04 4.32 2.75 1bl3B1 THR 115 HG23 -0.52 -0.00 -0.24 -0.04 1.22 0.41 1bl3B1 ASP 116 H -0.25 0.08 0.25 -0.55 8.40 7.93 1bl3B1 ASP 116 HA 0.04 0.17 0.66 -0.75 4.63 4.74 1bl3B1 ASP 116 HB2 0.08 -0.06 0.22 -0.04 2.71 2.92 1bl3B1 ASP 116 HB3 0.03 0.10 0.17 -0.04 2.70 2.96 1bl3B1 ASN 117 H 0.13 0.17 0.12 -0.55 8.53 8.40 1bl3B1 ASN 117 HA 0.35 0.24 0.56 -0.75 4.76 5.16 1bl3B1 ASN 117 HB2 0.08 -0.01 0.11 -0.04 2.88 3.02 1bl3B1 ASN 117 HB3 0.05 0.04 0.16 -0.04 2.79 3.00 1bl3B1 ASN 117 HD21 0.05 0.04 0.02 -0.04 7.03 7.10 1bl3B1 ASN 117 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 1bl3B1 GLY 118 H 0.31 0.06 -0.79 -0.55 8.43 7.46 1bl3B1 GLY 118 HA2 0.14 0.06 0.35 -0.51 4.01 4.04 1bl3B1 GLY 118 HA3 0.30 -0.00 0.25 -0.51 4.01 4.05 1bl3B1 SER 119 H 0.04 0.17 0.18 -0.55 8.46 8.31 1bl3B1 SER 119 HA 0.02 0.17 0.34 -0.75 4.49 4.26 1bl3B1 SER 119 HB2 -0.00 0.08 0.13 -0.04 3.95 4.12 1bl3B1 SER 119 HB3 -0.00 -0.01 0.19 -0.04 3.93 4.07 1bl3B1 ASN 120 H -0.11 0.08 -0.31 -0.55 8.53 7.65 1bl3B1 ASN 120 HA -0.08 -0.02 0.45 -0.75 4.76 4.36 1bl3B1 ASN 120 HB2 -0.24 -0.00 -0.57 -0.04 2.88 2.02 1bl3B1 ASN 120 HB3 -0.18 0.19 -0.29 -0.04 2.79 2.47 1bl3B1 ASN 120 HD21 -1.86 0.02 -0.19 -0.04 7.03 4.95 1bl3B1 ASN 120 HD22 -0.68 0.02 -0.30 -0.04 7.74 6.74 1bl3B1 PHE 121 H 0.01 0.20 -0.35 -0.55 8.34 7.65 1bl3B1 PHE 121 HA 0.05 0.08 0.43 -0.75 4.62 4.43 1bl3B1 PHE 121 HB2 0.14 0.11 -0.00 -0.04 3.15 3.35 1bl3B1 PHE 121 HB3 0.08 0.10 -0.04 -0.04 3.06 3.16 1bl3B1 PHE 121 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.17 1bl3B1 PHE 121 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 1bl3B1 PHE 121 HZ -0.07 -0.07 -0.23 -0.04 7.32 6.91 1bl3B1 THR 122 H 0.19 0.32 -0.32 -0.55 8.28 7.92 1bl3B1 THR 122 HA 0.24 0.21 0.65 -0.75 4.39 4.73 1bl3B1 THR 122 HB -0.21 -0.01 0.09 -0.04 4.32 4.15 1bl3B1 THR 122 HG23 -0.02 0.05 -0.19 -0.04 1.22 1.02 1bl3B1 SER 123 H 0.07 0.16 -0.61 -0.55 8.46 7.54 1bl3B1 SER 123 HA -0.02 0.13 0.50 -0.75 4.49 4.35 1bl3B1 SER 123 HB2 -0.02 -0.13 0.16 -0.04 3.95 3.92 1bl3B1 SER 123 HB3 -0.02 0.15 0.20 -0.04 3.93 4.22 1bl3B1 THR 124 H -0.05 0.19 0.20 -0.55 8.28 8.07 1bl3B1 THR 124 HA -0.16 0.19 0.42 -0.75 4.39 4.09 1bl3B1 THR 124 HB -0.10 0.05 0.04 -0.04 4.32 4.28 1bl3B1 THR 124 HG23 -0.07 0.04 0.06 -0.04 1.22 1.21 1bl3B1 THR 125 H -0.04 0.01 -0.18 -0.55 8.28 7.52 1bl3B1 THR 125 HA -0.04 0.17 0.41 -0.75 4.39 4.17 1bl3B1 THR 125 HB -0.02 0.04 0.03 -0.04 4.32 4.32 1bl3B1 THR 125 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 1bl3B1 VAL 126 H -0.02 0.08 -0.34 -0.55 8.24 7.40 1bl3B1 VAL 126 HA 0.02 0.07 0.46 -0.75 4.13 3.92 1bl3B1 VAL 126 HB 0.06 0.12 0.02 -0.04 2.12 2.28 1bl3B1 VAL 126 HG13 0.10 0.02 -0.16 -0.04 0.97 0.89 1bl3B1 VAL 126 HG23 0.04 -0.04 0.03 -0.04 0.95 0.93 1bl3B1 LYS 127 H -0.10 0.41 -0.23 -0.55 8.42 7.95 1bl3B1 LYS 127 HA -0.19 0.08 0.35 -0.75 4.32 3.80 1bl3B1 LYS 127 HB2 -0.19 0.07 0.02 -0.04 1.87 1.73 1bl3B1 LYS 127 HB3 -0.37 -0.01 0.18 -0.04 1.79 1.55 1bl3B1 LYS 127 HG2 -1.57 -0.00 -0.20 -0.04 1.46 -0.35 1bl3B1 LYS 127 HG3 -0.51 0.02 0.00 -0.04 1.46 0.93 1bl3B1 LYS 127 HD2 -0.28 -0.00 -0.04 -0.04 1.69 1.33 1bl3B1 LYS 127 HD3 -0.67 -0.03 -0.02 -0.04 1.68 0.92 1bl3B1 LYS 127 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1bl3B1 LYS 127 HE3 -0.31 0.02 -0.03 -0.04 2.99 2.63 1bl3B1 ALA 128 H -0.20 0.54 -0.24 -0.55 8.40 7.96 1bl3B1 ALA 128 HA -0.06 0.04 0.39 -0.75 4.34 3.96 1bl3B1 ALA 128 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 1bl3B1 ALA 129 H 0.01 0.31 -0.33 -0.55 8.40 7.84 1bl3B1 ALA 129 HA 0.13 0.03 0.38 -0.75 4.34 4.13 1bl3B1 ALA 129 HB3 0.06 0.04 0.09 -0.04 1.41 1.55 1bl3B1 CYS 130 H 0.04 0.51 -0.17 -0.55 8.50 8.33 1bl3B1 CYS 130 HA 0.12 0.02 0.31 -0.75 4.58 4.28 1bl3B1 CYS 130 HB2 -0.02 0.07 0.13 -0.04 2.97 3.11 1bl3B1 CYS 130 HB3 0.08 0.27 -0.02 -0.04 2.97 3.26 1bl3B1 TRP 131 H 0.17 0.53 -0.17 -0.55 7.97 7.94 1bl3B1 TRP 131 HA 0.06 0.02 0.41 -0.75 4.62 4.36 1bl3B1 TRP 131 HB2 0.11 0.05 0.22 -0.04 3.23 3.57 1bl3B1 TRP 131 HB3 0.09 -0.03 -0.04 -0.04 3.23 3.20 1bl3B1 TRP 131 HD1 0.05 0.04 -0.01 -0.04 7.22 7.26 1bl3B1 TRP 131 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.17 1bl3B1 TRP 131 HE3 0.07 0.02 -0.01 -0.04 7.59 7.62 1bl3B1 TRP 131 HZ2 0.04 -0.02 -0.02 -0.04 7.44 7.40 1bl3B1 TRP 131 HZ3 0.04 -0.03 -0.02 -0.04 7.13 7.07 1bl3B1 TRP 131 HH2 0.03 -0.03 -0.02 -0.04 7.19 7.13 1bl3B1 TRP 132 H 0.48 0.65 -0.10 -0.55 7.97 8.46 1bl3B1 TRP 132 HA 0.11 -0.01 0.43 -0.75 4.62 4.40 1bl3B1 TRP 132 HB2 0.12 -0.04 0.12 -0.04 3.23 3.39 1bl3B1 TRP 132 HB3 0.08 0.07 0.15 -0.04 3.23 3.49 1bl3B1 TRP 132 HD1 0.06 -0.05 0.01 -0.04 7.22 7.21 1bl3B1 TRP 132 HE1 0.03 -0.05 -0.01 -0.04 10.20 10.14 1bl3B1 TRP 132 HE3 0.03 0.09 -0.30 -0.04 7.59 7.37 1bl3B1 TRP 132 HZ2 0.01 -0.04 -0.02 -0.04 7.44 7.35 1bl3B1 TRP 132 HZ3 -0.00 0.05 -0.07 -0.04 7.13 7.07 1bl3B1 TRP 132 HH2 -0.00 -0.00 -0.03 -0.04 7.19 7.11 1bl3B1 ALA 133 H 0.35 0.63 -0.11 -0.55 8.40 8.72 1bl3B1 ALA 133 HA 0.01 0.08 0.54 -0.75 4.34 4.22 1bl3B1 ALA 133 HB3 0.23 -0.04 0.00 -0.04 1.41 1.56 1bl3B1 GLY 134 H 0.11 0.29 -0.44 -0.55 8.43 7.84 1bl3B1 GLY 134 HA2 0.06 -0.04 0.30 -0.51 4.01 3.82 1bl3B1 GLY 134 HA3 -0.01 0.00 0.45 -0.51 4.01 3.94 1bl3B1 ILE 135 H 0.12 0.60 0.11 -0.55 8.25 8.53 1bl3B1 ILE 135 HA 0.06 0.33 0.84 -0.75 4.18 4.65 1bl3B1 ILE 135 HB 0.07 -0.17 -0.02 -0.04 1.89 1.73 1bl3B1 ILE 135 HG12 0.04 0.08 -0.38 -0.04 1.49 1.20 1bl3B1 ILE 135 HG13 0.06 0.12 -0.57 -0.04 1.21 0.78 1bl3B1 ILE 135 HG23 0.02 -0.03 -0.40 -0.04 0.93 0.48 1bl3B1 ILE 135 HD13 0.04 -0.04 -0.19 -0.04 0.88 0.65 1bl3B1 LYS 136 H 0.04 0.96 0.40 -0.55 8.42 9.26 1bl3B1 LYS 136 HA 0.07 0.06 0.69 -0.75 4.32 4.39 1bl3B1 LYS 136 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 1bl3B1 LYS 136 HB3 0.01 0.03 0.19 -0.04 1.79 1.98 1bl3B1 LYS 136 HG2 -0.03 -0.07 -0.16 -0.04 1.46 1.16 1bl3B1 LYS 136 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1bl3B1 LYS 136 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1bl3B1 LYS 136 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 1bl3B1 LYS 136 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1bl3B1 LYS 136 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1bl3B1 GLN 137 H 0.04 0.16 0.17 -0.55 8.47 8.30 1bl3B1 GLN 137 HA -0.18 0.25 1.02 -0.75 4.36 4.69 1bl3B1 GLN 137 HB2 0.08 -0.01 0.09 -0.04 2.15 2.27 1bl3B1 GLN 137 HB3 0.10 -0.04 -0.09 -0.04 2.02 1.95 1bl3B1 GLN 137 HG2 -0.29 0.01 -0.04 -0.04 2.40 2.04 1bl3B1 GLN 137 HG3 -0.06 0.04 -0.16 -0.04 2.39 2.17 1bl3B1 GLN 137 HE21 0.21 -0.07 -0.10 -0.04 6.97 6.97 1bl3B1 GLN 137 HE22 0.16 0.08 -0.04 -0.04 7.69 7.85 1bl3B1 GLU 138 H -0.40 0.67 0.35 -0.55 8.60 8.67 1bl3B1 GLU 138 HA -0.01 0.10 0.90 -0.75 4.29 4.53 1bl3B1 GLU 138 HB2 -0.46 -0.05 0.11 -0.04 2.09 1.64 1bl3B1 GLU 138 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 1bl3B1 GLU 138 HG2 -0.33 -0.07 -0.46 -0.04 2.34 1.44 1bl3B1 GLU 138 HG3 -0.70 -0.01 -0.15 -0.04 2.34 1.43 1bl3B1 PHE 139 H 0.27 0.11 0.04 -0.55 8.34 8.21 1bl3B1 PHE 139 HA -0.01 0.53 0.83 -0.75 4.62 5.20 1bl3B1 PHE 139 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 1bl3B1 PHE 139 HB3 0.01 -0.06 -0.09 -0.04 3.06 2.89 1bl3B1 PHE 139 HD2 0.01 0.03 -0.17 -0.04 7.28 7.12 1bl3B1 PHE 139 HE2 0.03 -0.01 -0.39 -0.04 7.38 6.98 1bl3B1 PHE 139 HZ 0.00 0.07 -0.07 -0.04 7.32 7.28 1bl3B1 VAL 150 HA -0.04 0.03 0.22 -0.75 4.13 3.58 1bl3B1 VAL 150 HB -0.07 -0.09 0.04 -0.04 2.12 1.96 1bl3B1 VAL 150 HG13 -0.07 0.03 -0.09 -0.04 0.97 0.80 1bl3B1 VAL 150 HG23 -0.08 0.03 0.04 -0.04 0.95 0.90 1bl3B1 ILE 151 H -0.04 0.24 0.10 -0.55 8.25 7.99 1bl3B1 ILE 151 HA -0.03 0.10 0.36 -0.75 4.18 3.85 1bl3B1 ILE 151 HB -0.02 0.04 0.00 -0.04 1.89 1.88 1bl3B1 ILE 151 HG12 -0.01 -0.02 -0.30 -0.04 1.49 1.12 1bl3B1 ILE 151 HG13 -0.01 -0.07 -0.11 -0.04 1.21 0.97 1bl3B1 ILE 151 HG23 -0.03 0.03 -0.06 -0.04 0.93 0.83 1bl3B1 ILE 151 HD13 0.03 0.03 -0.33 -0.04 0.88 0.57 1bl3B1 GLU 152 H -0.02 0.20 -0.21 -0.55 8.60 8.02 1bl3B1 GLU 152 HA -0.00 0.06 0.34 -0.75 4.29 3.94 1bl3B1 GLU 152 HB2 -0.01 0.02 0.07 -0.04 2.09 2.12 1bl3B1 GLU 152 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1bl3B1 GLU 152 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 1bl3B1 GLU 152 HG3 -0.00 0.00 -0.29 -0.04 2.34 2.01 1bl3B1 SER 153 H -0.02 0.19 -0.25 -0.55 8.46 7.83 1bl3B1 SER 153 HA -0.01 0.03 0.39 -0.75 4.49 4.15 1bl3B1 SER 153 HB2 -0.02 0.18 0.07 -0.04 3.95 4.15 1bl3B1 SER 153 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 1bl3B1 MET 154 H -0.03 0.58 -0.25 -0.55 8.47 8.23 1bl3B1 MET 154 HA -0.05 0.01 0.33 -0.75 4.52 4.06 1bl3B1 MET 154 HB2 -0.04 0.13 0.14 -0.04 2.15 2.33 1bl3B1 MET 154 HB3 -0.09 -0.04 -0.06 -0.04 2.03 1.79 1bl3B1 MET 154 HG2 -0.04 0.36 -0.04 -0.04 2.63 2.86 1bl3B1 MET 154 HG3 -0.05 -0.07 -0.13 -0.04 2.56 2.26 1bl3B1 MET 154 HE3 -0.32 -0.01 -0.01 -0.04 2.10 1.72 1bl3B1 ASN 155 H -0.02 0.48 -0.42 -0.55 8.53 8.03 1bl3B1 ASN 155 HA -0.03 -0.00 0.39 -0.75 4.76 4.37 1bl3B1 ASN 155 HB2 -0.00 0.24 0.14 -0.04 2.88 3.21 1bl3B1 ASN 155 HB3 0.00 -0.09 -0.03 -0.04 2.79 2.63 1bl3B1 ASN 155 HD21 0.00 -0.04 -0.35 -0.04 7.03 6.60 1bl3B1 ASN 155 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 1bl3B1 LYS 156 H -0.01 0.40 -0.15 -0.55 8.42 8.10 1bl3B1 LYS 156 HA 0.00 0.02 0.48 -0.75 4.32 4.07 1bl3B1 LYS 156 HB2 0.00 0.07 0.20 -0.04 1.87 2.10 1bl3B1 LYS 156 HB3 0.00 0.03 0.01 -0.04 1.79 1.80 1bl3B1 LYS 156 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1bl3B1 LYS 156 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1bl3B1 LYS 156 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1bl3B1 LYS 156 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1bl3B1 LYS 156 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1bl3B1 LYS 156 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1bl3B1 GLU 157 H -0.01 0.63 -0.04 -0.55 8.60 8.64 1bl3B1 GLU 157 HA 0.01 -0.00 0.32 -0.75 4.29 3.87 1bl3B1 GLU 157 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 1bl3B1 GLU 157 HB3 -0.04 0.14 0.14 -0.04 1.99 2.20 1bl3B1 GLU 157 HG2 0.10 0.02 -0.03 -0.04 2.34 2.38 1bl3B1 GLU 157 HG3 0.06 0.01 -0.19 -0.04 2.34 2.18 1bl3B1 LEU 158 H -0.04 0.66 -0.20 -0.55 8.37 8.24 1bl3B1 LEU 158 HA -0.02 0.03 0.36 -0.75 4.35 3.97 1bl3B1 LEU 158 HB2 -0.09 0.07 0.03 -0.04 1.64 1.61 1bl3B1 LEU 158 HB3 -0.03 0.05 0.10 -0.04 1.64 1.72 1bl3B1 LEU 158 HG -0.00 -0.05 -0.36 -0.04 1.64 1.19 1bl3B1 LEU 158 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.77 1bl3B1 LEU 158 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 1bl3B1 LYS 159 H -0.00 0.58 -0.15 -0.55 8.42 8.30 1bl3B1 LYS 159 HA 0.01 -0.06 0.33 -0.75 4.32 3.85 1bl3B1 LYS 159 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 1bl3B1 LYS 159 HB3 0.01 -0.08 0.05 -0.04 1.79 1.73 1bl3B1 LYS 159 HG2 0.01 -0.10 0.01 -0.04 1.46 1.34 1bl3B1 LYS 159 HG3 0.00 0.18 0.12 -0.04 1.46 1.73 1bl3B1 LYS 159 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1bl3B1 LYS 159 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1bl3B1 LYS 159 HE2 0.03 0.07 0.06 -0.04 2.99 3.12 1bl3B1 LYS 159 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.84 1bl3B1 LYS 160 H 0.01 0.50 -0.41 -0.55 8.42 7.97 1bl3B1 LYS 160 HA 0.02 -0.01 0.43 -0.75 4.32 4.00 1bl3B1 LYS 160 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 1bl3B1 LYS 160 HB3 0.02 0.25 0.16 -0.04 1.79 2.17 1bl3B1 LYS 160 HG2 0.03 0.01 -0.34 -0.04 1.46 1.12 1bl3B1 LYS 160 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.37 1bl3B1 LYS 160 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 1bl3B1 LYS 160 HD3 0.02 0.03 -0.02 -0.04 1.68 1.68 1bl3B1 LYS 160 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1bl3B1 LYS 160 HE3 0.02 0.01 -0.05 -0.04 2.99 2.94 1bl3B1 ILE 161 H 0.03 0.47 -0.03 -0.55 8.25 8.17 1bl3B1 ILE 161 HA 0.04 0.04 0.44 -0.75 4.18 3.95 1bl3B1 ILE 161 HB 0.05 0.09 0.14 -0.04 1.89 2.12 1bl3B1 ILE 161 HG12 0.06 -0.05 0.02 -0.04 1.49 1.48 1bl3B1 ILE 161 HG13 0.05 0.23 0.12 -0.04 1.21 1.57 1bl3B1 ILE 161 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.92 1bl3B1 ILE 161 HD13 0.12 -0.01 -0.02 -0.04 0.88 0.93 1bl3B1 ILE 162 H 0.02 0.51 -0.25 -0.55 8.25 7.99 1bl3B1 ILE 162 HA 0.03 0.03 0.30 -0.75 4.18 3.78 1bl3B1 ILE 162 HB 0.02 0.20 0.10 -0.04 1.89 2.16 1bl3B1 ILE 162 HG12 0.03 -0.02 -0.16 -0.04 1.49 1.29 1bl3B1 ILE 162 HG13 0.02 0.19 -0.06 -0.04 1.21 1.33 1bl3B1 ILE 162 HG23 0.02 -0.04 -0.22 -0.04 0.93 0.66 1bl3B1 ILE 162 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.65 1bl3B1 GLY 163 H 0.02 0.48 -0.21 -0.55 8.43 8.17 1bl3B1 GLY 163 HA2 0.01 -0.03 0.44 -0.51 4.01 3.93 1bl3B1 GLY 163 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 1bl3B1 GLN 164 H 0.02 0.37 -0.27 -0.55 8.47 8.04 1bl3B1 GLN 164 HA 0.01 0.03 0.43 -0.75 4.36 4.08 1bl3B1 GLN 164 HB2 0.03 0.10 0.03 -0.04 2.15 2.26 1bl3B1 GLN 164 HB3 0.02 -0.05 0.10 -0.04 2.02 2.04 1bl3B1 GLN 164 HG2 0.02 -0.07 0.05 -0.04 2.40 2.36 1bl3B1 GLN 164 HG3 0.03 0.24 0.23 -0.04 2.39 2.84 1bl3B1 GLN 164 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.92 1bl3B1 GLN 164 HE22 0.03 0.05 0.01 -0.04 7.69 7.74 1bl3B1 VAL 165 H 0.02 0.31 -0.34 -0.55 8.24 7.68 1bl3B1 VAL 165 HA 0.01 0.22 1.00 -0.75 4.13 4.60 1bl3B1 VAL 165 HB 0.01 -0.07 0.03 -0.04 2.12 2.04 1bl3B1 VAL 165 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1bl3B1 VAL 165 HG23 0.03 0.09 -0.04 -0.04 0.95 0.99 1bl3B1 ARG 166 H 0.01 0.42 -0.04 -0.55 8.46 8.30 1bl3B1 ARG 166 HA 0.01 -0.06 0.30 -0.75 4.34 3.84 1bl3B1 ARG 166 HB2 0.01 0.15 0.13 -0.04 1.90 2.16 1bl3B1 ARG 166 HB3 0.01 -0.01 0.13 -0.04 1.80 1.89 1bl3B1 ARG 166 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.55 1bl3B1 ARG 166 HG3 0.00 0.06 -0.20 -0.04 1.67 1.49 1bl3B1 ARG 166 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 1bl3B1 ARG 166 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.08 1bl3B1 ASP 167 H 0.00 0.18 -0.17 -0.55 8.40 7.86 1bl3B1 ASP 167 HA -0.01 0.06 0.38 -0.75 4.63 4.31 1bl3B1 ASP 167 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 1bl3B1 ASP 167 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.71 1bl3B1 GLN 168 H -0.00 0.22 -0.55 -0.55 8.47 7.59 1bl3B1 GLN 168 HA -0.01 -0.01 0.36 -0.75 4.36 3.94 1bl3B1 GLN 168 HB2 -0.00 0.26 0.19 -0.04 2.15 2.56 1bl3B1 GLN 168 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.89 1bl3B1 GLN 168 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 1bl3B1 GLN 168 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.33 1bl3B1 GLN 168 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 1bl3B1 GLN 168 HE22 0.00 0.09 0.09 -0.04 7.69 7.83 1bl3B1 ALA 169 H -0.01 0.64 -0.36 -0.55 8.40 8.12 1bl3B1 ALA 169 HA -0.03 0.11 0.88 -0.75 4.34 4.55 1bl3B1 ALA 169 HB3 -0.00 -0.04 -0.12 -0.04 1.41 1.21 1bl3B1 GLU 170 H -0.09 0.06 0.13 -0.55 8.60 8.15 1bl3B1 GLU 170 HA -0.14 0.20 0.57 -0.75 4.29 4.16 1bl3B1 GLU 170 HB2 -0.18 0.05 0.12 -0.04 2.09 2.04 1bl3B1 GLU 170 HB3 -0.51 -0.11 0.15 -0.04 1.99 1.48 1bl3B1 GLU 170 HG2 -0.47 -0.02 -0.09 -0.04 2.34 1.71 1bl3B1 GLU 170 HG3 -0.18 0.05 0.05 -0.04 2.34 2.21 1bl3B1 HIS 171 H -0.12 0.03 0.08 -0.55 8.41 7.86 1bl3B1 HIS 171 HA 0.01 0.27 0.88 -0.75 4.63 5.03 1bl3B1 HIS 171 HB2 0.01 -0.12 0.11 -0.04 3.26 3.23 1bl3B1 HIS 171 HB3 0.01 -0.04 0.09 -0.04 3.20 3.22 1bl3B1 HIS 171 HD2 0.01 0.00 0.05 -0.04 6.97 6.98 1bl3B1 HIS 171 HE1 0.00 0.05 -0.03 -0.04 7.75 7.74 1bl3B1 LEU 172 H 0.10 0.26 0.13 -0.55 8.37 8.31 1bl3B1 LEU 172 HA 0.04 0.14 0.30 -0.75 4.35 4.07 1bl3B1 LEU 172 HB2 0.04 0.10 0.06 -0.04 1.64 1.80 1bl3B1 LEU 172 HB3 0.05 -0.02 0.07 -0.04 1.64 1.71 1bl3B1 LEU 172 HG 0.03 -0.05 -0.27 -0.04 1.64 1.31 1bl3B1 LEU 172 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 1bl3B1 LEU 172 HD23 0.03 0.01 -0.15 -0.04 0.89 0.73 1bl3B1 LYS 173 H 0.09 0.08 -0.33 -0.55 8.42 7.71 1bl3B1 LYS 173 HA 0.05 0.02 0.34 -0.75 4.32 3.98 1bl3B1 LYS 173 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 1bl3B1 LYS 173 HB3 0.07 -0.02 0.03 -0.04 1.79 1.83 1bl3B1 LYS 173 HG2 0.04 0.03 -0.04 -0.04 1.46 1.44 1bl3B1 LYS 173 HG3 0.02 0.02 0.05 -0.04 1.46 1.52 1bl3B1 LYS 173 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 1bl3B1 LYS 173 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1bl3B1 LYS 173 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1bl3B1 LYS 173 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 1bl3B1 THR 174 H 0.09 0.18 -0.14 -0.55 8.28 7.87 1bl3B1 THR 174 HA 0.05 0.11 0.57 -0.75 4.39 4.36 1bl3B1 THR 174 HB 0.04 0.05 0.10 -0.04 4.32 4.47 1bl3B1 THR 174 HG23 0.10 0.02 0.08 -0.04 1.22 1.38 1bl3B1 ALA 175 H 0.05 0.35 -0.27 -0.55 8.40 7.99 1bl3B1 ALA 175 HA 0.02 0.08 0.35 -0.75 4.34 4.04 1bl3B1 ALA 175 HB3 0.03 0.05 -0.02 -0.04 1.41 1.42 1bl3B1 VAL 176 H 0.04 0.59 -0.22 -0.55 8.24 8.11 1bl3B1 VAL 176 HA 0.04 0.03 0.35 -0.75 4.13 3.80 1bl3B1 VAL 176 HB 0.05 0.19 0.09 -0.04 2.12 2.41 1bl3B1 VAL 176 HG13 0.05 -0.02 -0.34 -0.04 0.97 0.62 1bl3B1 VAL 176 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 1bl3B1 GLN 177 H 0.06 0.29 -0.23 -0.55 8.47 8.04 1bl3B1 GLN 177 HA 0.09 0.06 0.48 -0.75 4.36 4.24 1bl3B1 GLN 177 HB2 0.06 0.11 0.14 -0.04 2.15 2.43 1bl3B1 GLN 177 HB3 0.09 -0.01 0.07 -0.04 2.02 2.13 1bl3B1 GLN 177 HG2 0.06 0.15 0.14 -0.04 2.40 2.71 1bl3B1 GLN 177 HG3 0.07 -0.01 0.06 -0.04 2.39 2.46 1bl3B1 GLN 177 HE21 0.10 0.56 0.28 -0.04 6.97 7.87 1bl3B1 GLN 177 HE22 0.08 -0.10 0.09 -0.04 7.69 7.72 1bl3B1 MET 178 H 0.05 0.40 -0.30 -0.55 8.47 8.08 1bl3B1 MET 178 HA 0.02 0.05 0.47 -0.75 4.52 4.30 1bl3B1 MET 178 HB2 0.02 0.08 0.18 -0.04 2.15 2.39 1bl3B1 MET 178 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.94 1bl3B1 MET 178 HG2 -0.07 -0.02 0.00 -0.04 2.63 2.50 1bl3B1 MET 178 HG3 -0.02 -0.01 -0.00 -0.04 2.56 2.49 1bl3B1 MET 178 HE3 -0.01 0.03 -0.09 -0.04 2.10 1.99 1bl3B1 ALA 179 H 0.06 0.57 -0.19 -0.55 8.40 8.30 1bl3B1 ALA 179 HA 0.09 0.03 0.31 -0.75 4.34 4.02 1bl3B1 ALA 179 HB3 0.05 0.03 -0.02 -0.04 1.41 1.43 1bl3B1 VAL 180 H 0.09 0.40 -0.34 -0.55 8.24 7.85 1bl3B1 VAL 180 HA 0.04 0.01 0.39 -0.75 4.13 3.82 1bl3B1 VAL 180 HB 0.10 0.08 0.18 -0.04 2.12 2.44 1bl3B1 VAL 180 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 1bl3B1 VAL 180 HG23 0.04 0.05 -0.02 -0.04 0.95 0.97 1bl3B1 PHE 181 H 0.26 0.54 -0.15 -0.55 8.34 8.44 1bl3B1 PHE 181 HA 0.10 -0.01 0.39 -0.75 4.62 4.34 1bl3B1 PHE 181 HB2 0.10 0.03 0.17 -0.04 3.15 3.41 1bl3B1 PHE 181 HB3 0.09 0.18 0.21 -0.04 3.06 3.50 1bl3B1 PHE 181 HD2 0.13 0.03 -0.25 -0.04 7.28 7.15 1bl3B1 PHE 181 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.34 1bl3B1 PHE 181 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.22 1bl3B1 ILE 182 H 0.30 0.56 -0.23 -0.55 8.25 8.33 1bl3B1 ILE 182 HA 0.29 0.02 0.37 -0.75 4.18 4.11 1bl3B1 ILE 182 HB 0.15 0.05 0.14 -0.04 1.89 2.19 1bl3B1 ILE 182 HG12 0.16 -0.04 -0.02 -0.04 1.49 1.56 1bl3B1 ILE 182 HG13 0.26 0.02 0.00 -0.04 1.21 1.45 1bl3B1 ILE 182 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.81 1bl3B1 ILE 182 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.73 1bl3B1 HIS 183 H 0.17 0.62 -0.10 -0.55 8.41 8.55 1bl3B1 HIS 183 HA 0.00 0.02 0.41 -0.75 4.63 4.30 1bl3B1 HIS 183 HB2 -0.01 -0.04 0.09 -0.04 3.26 3.27 1bl3B1 HIS 183 HB3 -0.03 0.09 0.20 -0.04 3.20 3.41 1bl3B1 HIS 183 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.85 1bl3B1 HIS 183 HE1 -0.08 0.49 -0.01 -0.04 7.75 8.11 1bl3B1 ASN 184 H -0.03 0.68 -0.08 -0.55 8.53 8.56 1bl3B1 ASN 184 HA -0.21 -0.03 0.54 -0.75 4.76 4.31 1bl3B1 ASN 184 HB2 -0.37 0.15 0.12 -0.04 2.88 2.74 1bl3B1 ASN 184 HB3 -0.29 -0.11 0.04 -0.04 2.79 2.39 1bl3B1 ASN 184 HD21 -0.75 0.54 0.21 -0.04 7.03 7.00 1bl3B1 ASN 184 HD22 -0.26 -0.03 0.02 -0.04 7.74 7.43 1bl3B1 HIS 185 H -0.15 0.52 -0.22 -0.55 8.41 8.01 1bl3B1 HIS 185 HA -0.08 0.05 0.86 -0.75 4.63 4.70 1bl3B1 HIS 185 HB2 -0.30 0.19 0.12 -0.04 3.26 3.22 1bl3B1 HIS 185 HB3 -0.16 -0.06 0.16 -0.04 3.20 3.09 1bl3B1 HIS 185 HD2 -1.65 0.04 0.06 -0.04 6.97 5.37 1bl3B1 HIS 185 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 1bl3B1 LYS 186 H -0.07 0.29 -0.31 -0.55 8.42 7.78 1bl3B1 LYS 186 HA 0.02 0.05 0.69 -0.75 4.32 4.32 1bl3B1 LYS 186 HB2 0.02 0.13 0.09 -0.04 1.87 2.07 1bl3B1 LYS 186 HB3 -0.06 0.02 0.16 -0.04 1.79 1.86 1bl3B1 LYS 186 HG2 -0.01 0.02 -0.38 -0.04 1.46 1.04 1bl3B1 LYS 186 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.38 1bl3B1 LYS 186 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.60 1bl3B1 LYS 186 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.52 1bl3B1 LYS 186 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1bl3B1 LYS 186 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1bl3B1 ARG 187 H -0.00 0.16 0.12 -0.55 8.46 8.19 1bl3B1 ARG 187 HA -0.01 0.19 0.29 -0.75 4.34 4.05 1bl3B1 ARG 187 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.86 1bl3B1 ARG 187 HB3 -0.04 0.03 -0.37 -0.04 1.80 1.38 1bl3B1 ARG 187 HG2 -0.00 -0.17 -0.28 -0.04 1.67 1.18 1bl3B1 ARG 187 HG3 0.01 0.01 -0.15 -0.04 1.67 1.50 1bl3B1 ARG 187 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.17 1bl3B1 ARG 187 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1bl3B1 LYS 188 H -0.01 0.48 0.25 -0.55 8.42 8.58 1bl3B1 LYS 188 HA -0.01 0.08 0.50 -0.75 4.32 4.13 1bl3B1 LYS 188 HB2 -0.02 0.08 -0.47 -0.04 1.87 1.42 1bl3B1 LYS 188 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1bl3B1 LYS 188 HG2 -0.00 -0.25 0.15 -0.04 1.46 1.32 1bl3B1 LYS 188 HG3 -0.01 0.11 0.12 -0.04 1.46 1.65 1bl3B1 LYS 188 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1bl3B1 LYS 188 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.62 1bl3B1 LYS 188 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1bl3B1 LYS 188 HE3 0.00 -0.06 0.03 -0.04 2.99 2.93 1bl3B1 GLY 189 H -0.00 0.10 0.12 -0.55 8.43 8.10 1bl3B1 GLY 189 HA2 -0.00 0.00 0.37 -0.51 4.01 3.88 1bl3B1 GLY 189 HA3 -0.00 0.11 0.34 -0.51 4.01 3.95 1bl3B1 GLY 190 H 0.00 0.12 0.16 -0.55 8.43 8.16 1bl3B1 GLY 190 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1bl3B1 GLY 190 HA3 0.02 0.10 0.38 -0.51 4.01 4.00 1bl3B1 ILE 191 H 0.00 0.02 -0.10 -0.55 8.25 7.63 1bl3B1 ILE 191 HA 0.00 -0.05 0.24 -0.75 4.18 3.62 1bl3B1 ILE 191 HB 0.01 0.18 0.06 -0.04 1.89 2.10 1bl3B1 ILE 191 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.37 1bl3B1 ILE 191 HG13 0.01 -0.26 -0.43 -0.04 1.21 0.49 1bl3B1 ILE 191 HG23 -0.00 -0.01 0.08 -0.04 0.93 0.96 1bl3B1 ILE 191 HD13 0.02 0.05 -0.16 -0.04 0.88 0.75 1bl3B1 GLY 192 H 0.00 0.21 -0.95 -0.55 8.43 7.14 1bl3B1 GLY 192 HA2 -0.01 -0.07 0.04 -0.51 4.01 3.46 1bl3B1 GLY 192 HA3 -0.01 -0.07 0.19 -0.51 4.01 3.61 1bl3B1 GLY 193 H -0.01 0.20 0.06 -0.55 8.43 8.13 1bl3B1 GLY 193 HA2 -0.14 0.10 0.62 -0.51 4.01 4.08 1bl3B1 GLY 193 HA3 -0.15 0.04 0.24 -0.51 4.01 3.63 1bl3B1 TYR 194 H 0.11 0.21 0.20 -0.55 8.29 8.26 1bl3B1 TYR 194 HA -0.01 0.23 1.05 -0.75 4.56 5.08 1bl3B1 TYR 194 HB2 -0.02 0.02 0.05 -0.04 3.06 3.08 1bl3B1 TYR 194 HB3 -0.01 -0.01 0.07 -0.04 2.98 2.98 1bl3B1 TYR 194 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.08 1bl3B1 TYR 194 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 1bl3B1 SER 195 H 0.15 0.10 0.18 -0.55 8.46 8.34 1bl3B1 SER 195 HA -0.01 0.36 0.69 -0.75 4.49 4.78 1bl3B1 SER 195 HB2 -0.02 0.22 -0.16 -0.04 3.95 3.95 1bl3B1 SER 195 HB3 0.03 0.06 -0.35 -0.04 3.93 3.63 1bl3B1 ALA 196 H -0.12 0.39 0.19 -0.55 8.40 8.31 1bl3B1 ALA 196 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1bl3B1 ALA 196 HB3 -0.06 0.00 -0.07 -0.04 1.41 1.25 1bl3B1 GLY 197 H -0.02 0.61 -0.11 -0.55 8.43 8.37 1bl3B1 GLY 197 HA2 0.20 0.04 0.48 -0.51 4.01 4.22 1bl3B1 GLY 197 HA3 0.04 0.11 0.27 -0.51 4.01 3.92 1bl3B1 GLU 198 H 0.05 0.36 -0.30 -0.55 8.60 8.16 1bl3B1 GLU 198 HA 0.06 0.16 0.71 -0.75 4.29 4.47 1bl3B1 GLU 198 HB2 0.16 -0.03 0.22 -0.04 2.09 2.40 1bl3B1 GLU 198 HB3 0.16 0.02 0.02 -0.04 1.99 2.15 1bl3B1 GLU 198 HG2 0.12 0.03 0.05 -0.04 2.34 2.51 1bl3B1 GLU 198 HG3 0.12 -0.01 -0.05 -0.04 2.34 2.36 1bl3B1 ARG 199 H -0.02 0.45 0.03 -0.55 8.46 8.36 1bl3B1 ARG 199 HA -0.15 0.05 0.45 -0.75 4.34 3.93 1bl3B1 ARG 199 HB2 -0.06 0.06 0.16 -0.04 1.90 2.02 1bl3B1 ARG 199 HB3 -0.09 0.02 0.07 -0.04 1.80 1.75 1bl3B1 ARG 199 HG2 -0.12 -0.07 -0.01 -0.04 1.67 1.43 1bl3B1 ARG 199 HG3 -0.01 0.25 -0.07 -0.04 1.67 1.79 1bl3B1 ARG 199 HD2 -0.06 0.00 0.03 -0.04 3.22 3.16 1bl3B1 ARG 199 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.08 1bl3B1 ILE 200 H -0.13 0.47 -0.10 -0.55 8.25 7.95 1bl3B1 ILE 200 HA -0.27 0.03 0.42 -0.75 4.18 3.60 1bl3B1 ILE 200 HB -0.51 -0.04 0.14 -0.04 1.89 1.44 1bl3B1 ILE 200 HG12 -1.30 0.05 -0.17 -0.04 1.49 0.03 1bl3B1 ILE 200 HG13 -1.36 -0.02 0.09 -0.04 1.21 -0.12 1bl3B1 ILE 200 HG23 -0.60 0.03 -0.02 -0.04 0.93 0.30 1bl3B1 ILE 200 HD13 -2.10 -0.00 -0.04 -0.04 0.88 -1.30 1bl3B1 VAL 201 H -0.08 0.23 -0.37 -0.55 8.24 7.47 1bl3B1 VAL 201 HA 0.11 0.08 0.43 -0.75 4.13 4.00 1bl3B1 VAL 201 HB 0.04 0.09 0.13 -0.04 2.12 2.34 1bl3B1 VAL 201 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.93 1bl3B1 VAL 201 HG23 0.21 0.02 0.07 -0.04 0.95 1.20 1bl3B1 ASP 202 H -0.06 0.40 -0.20 -0.55 8.40 8.00 1bl3B1 ASP 202 HA -0.03 0.03 0.47 -0.75 4.63 4.35 1bl3B1 ASP 202 HB2 -0.09 0.05 0.12 -0.04 2.71 2.75 1bl3B1 ASP 202 HB3 -0.13 0.03 0.19 -0.04 2.70 2.75 1bl3B1 ILE 203 H -0.08 0.80 0.03 -0.55 8.25 8.44 1bl3B1 ILE 203 HA -0.04 -0.00 0.39 -0.75 4.18 3.77 1bl3B1 ILE 203 HB -0.06 0.06 0.22 -0.04 1.89 2.07 1bl3B1 ILE 203 HG12 -0.06 -0.04 0.03 -0.04 1.49 1.38 1bl3B1 ILE 203 HG13 -0.08 0.07 0.08 -0.04 1.21 1.24 1bl3B1 ILE 203 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1bl3B1 ILE 203 HD13 -0.05 -0.03 -0.20 -0.04 0.88 0.56 1bl3B1 ILE 204 H -0.05 0.54 -0.03 -0.55 8.25 8.16 1bl3B1 ILE 204 HA 0.03 0.00 0.37 -0.75 4.18 3.83 1bl3B1 ILE 204 HB 0.06 0.08 0.17 -0.04 1.89 2.16 1bl3B1 ILE 204 HG12 0.07 0.03 0.07 -0.04 1.49 1.61 1bl3B1 ILE 204 HG13 -0.08 -0.10 0.14 -0.04 1.21 1.13 1bl3B1 ILE 204 HG23 0.13 -0.00 -0.12 -0.04 0.93 0.90 1bl3B1 ILE 204 HD13 -0.18 0.01 0.03 -0.04 0.88 0.70 1bl3B1 ALA 205 H 0.02 0.55 -0.20 -0.55 8.40 8.23 1bl3B1 ALA 205 HA 0.03 0.01 0.42 -0.75 4.34 4.04 1bl3B1 ALA 205 HB3 0.02 -0.01 0.13 -0.04 1.41 1.52 1bl3B1 THR 206 H -0.00 0.66 -0.17 -0.55 8.28 8.22 1bl3B1 THR 206 HA -0.00 -0.06 0.46 -0.75 4.39 4.03 1bl3B1 THR 206 HB -0.02 0.28 0.28 -0.04 4.32 4.82 1bl3B1 THR 206 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 1bl3B1 ASP 207 H 0.01 0.58 -0.03 -0.55 8.40 8.41 1bl3B1 ASP 207 HA 0.01 -0.05 0.35 -0.75 4.63 4.19 1bl3B1 ASP 207 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 1bl3B1 ASP 207 HB3 0.03 0.22 0.15 -0.04 2.70 3.07 1bl3B1 ILE 208 H 0.02 0.26 -0.49 -0.55 8.25 7.49 1bl3B1 ILE 208 HA 0.02 -0.02 0.51 -0.75 4.18 3.93 1bl3B1 ILE 208 HB 0.02 0.12 0.19 -0.04 1.89 2.18 1bl3B1 ILE 208 HG12 0.03 -0.06 0.02 -0.04 1.49 1.43 1bl3B1 ILE 208 HG13 0.04 0.13 0.00 -0.04 1.21 1.33 1bl3B1 ILE 208 HG23 0.01 -0.05 -0.10 -0.04 0.93 0.75 1bl3B1 ILE 208 HD13 0.04 -0.04 -0.06 -0.04 0.88 0.78 1bl3B1 GLN 209 H 0.01 0.47 -0.08 -0.55 8.47 8.32 1bl3B1 GLN 209 HA 0.01 0.00 0.32 -0.75 4.36 3.93 1bl3B1 GLN 209 HB2 0.00 0.11 0.16 -0.04 2.15 2.38 1bl3B1 GLN 209 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 1bl3B1 GLN 209 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 1bl3B1 GLN 209 HG3 0.00 -0.03 0.07 -0.04 2.39 2.39 1bl3B1 GLN 209 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 1bl3B1 GLN 209 HE22 0.00 -0.00 0.02 -0.04 7.69 7.68