============================================================================= 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. TYR 5 0.840 48.714 28.738 18.762 -99.200 -91.000 TYR 18 0.840 42.008 25.674 10.281 -99.200 -91.000 TYR 20 0.840 50.106 30.429 13.163 -99.200 -91.000 PHE 31 1.000 43.975 29.687 7.131 -99.200 -91.000 TYR 53 0.840 44.614 40.749 6.333 -99.200 -91.000 HIS 54 0.900 36.726 41.147 7.416 -99.200 -91.000 HIS 55 0.900 45.513 44.833 11.184 -99.200 -91.000 TYR 56 0.840 37.224 44.708 13.022 -99.200 -91.000 TRP 58 1.040 40.021 44.434 18.653 -99.200 -91.000 TRP6 58 1.020 39.092 42.331 19.211 -99.200 -91.000 HIS 60 0.900 47.868 42.646 24.908 -99.200 -91.000 HIS 76 0.900 25.965 32.462 11.100 -99.200 -91.000 HIS 88 0.900 46.765 37.252 12.293 -99.200 -91.000 TYR 103 0.840 31.454 31.493 15.607 -99.200 -91.000 TYR 107 0.840 26.647 33.865 15.176 -99.200 -91.000 HIS 108 0.900 29.687 26.570 18.577 -99.200 -91.000 HIS 114 0.900 28.784 25.677 30.425 -99.200 -91.000 TYR 116 0.840 39.243 29.785 29.741 -99.200 -91.000 PHE 134 1.000 37.339 42.412 34.922 -99.200 -91.000 TRP 139 1.040 29.717 38.575 22.809 -99.200 -91.000 TRP6 139 1.020 28.459 39.808 21.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j17B1 CYS 47 HA 0.01 0.07 0.04 -0.75 4.58 3.94 2j17B1 CYS 47 HB2 0.03 0.07 -0.01 -0.04 2.97 3.02 2j17B1 CYS 47 HB3 0.05 -0.10 0.00 -0.04 2.97 2.88 2j17B1 ARG 53 HA 0.00 -0.03 0.19 -0.75 4.34 3.75 2j17B1 ARG 54 H 0.02 0.03 0.05 -0.55 8.46 8.01 2j17B1 ARG 54 HA 0.04 -0.08 0.28 -0.75 4.34 3.83 2j17B1 ILE 55 H 0.03 -0.01 -0.04 -0.55 8.25 7.68 2j17B1 ILE 55 HA -0.05 0.22 0.65 -0.75 4.18 4.25 2j17B1 ILE 55 HB -0.00 0.02 -0.06 -0.04 1.89 1.81 2j17B1 ILE 55 HG12 0.01 0.01 -0.19 -0.04 1.49 1.29 2j17B1 ILE 55 HG13 -0.13 0.04 0.00 -0.04 1.21 1.08 2j17B1 ILE 55 HG23 0.05 -0.05 0.03 -0.04 0.93 0.92 2j17B1 ILE 55 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 2j17B1 TYR 56 H 0.19 0.02 -0.08 -0.55 8.29 7.87 2j17B1 TYR 56 HA 0.09 0.27 0.72 -0.75 4.56 4.88 2j17B1 TYR 56 HB2 0.25 -0.15 0.08 -0.04 3.06 3.20 2j17B1 TYR 56 HB3 0.29 0.23 -0.01 -0.04 2.98 3.45 2j17B1 TYR 56 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.07 2j17B1 TYR 56 HE2 0.05 0.04 -0.05 -0.04 6.85 6.85 2j17B1 PRO 57 HA 0.08 -0.02 0.16 -0.51 4.44 4.15 2j17B1 PRO 57 HB2 0.04 0.03 -0.05 -0.04 2.28 2.26 2j17B1 PRO 57 HB3 0.03 0.10 0.03 -0.04 2.02 2.14 2j17B1 PRO 57 HG2 0.05 -0.01 0.03 -0.04 2.03 2.06 2j17B1 PRO 57 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 2j17B1 PRO 57 HD2 0.01 0.12 0.07 -0.04 3.68 3.84 2j17B1 PRO 57 HD3 -0.02 0.34 -0.27 -0.04 3.65 3.67 2j17B1 LYS 58 H 0.12 0.14 -0.28 -0.55 8.42 7.86 2j17B1 LYS 58 HA 0.06 0.13 0.68 -0.75 4.32 4.43 2j17B1 LYS 58 HB2 0.08 0.00 0.03 -0.04 1.87 1.95 2j17B1 LYS 58 HB3 0.06 0.04 0.14 -0.04 1.79 1.99 2j17B1 LYS 58 HG2 0.04 -0.04 -0.14 -0.04 1.46 1.29 2j17B1 LYS 58 HG3 0.04 0.00 -0.01 -0.04 1.46 1.45 2j17B1 LYS 58 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2j17B1 LYS 58 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 2j17B1 LYS 58 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2j17B1 LYS 58 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 2j17B1 GLY 59 H 0.17 0.28 -0.43 -0.55 8.43 7.90 2j17B1 GLY 59 HA2 0.06 -0.05 0.26 -0.51 4.01 3.77 2j17B1 GLY 59 HA3 -0.08 0.09 0.46 -0.51 4.01 3.97 2j17B1 PRO 60 HA -0.34 0.07 0.38 -0.51 4.44 4.04 2j17B1 PRO 60 HB2 -0.04 0.05 -0.06 -0.04 2.28 2.18 2j17B1 PRO 60 HB3 -0.20 -0.02 -0.12 -0.04 2.02 1.64 2j17B1 PRO 60 HG2 -0.22 0.11 -0.00 -0.04 2.03 1.87 2j17B1 PRO 60 HG3 -1.21 -0.03 -0.03 -0.04 2.03 0.72 2j17B1 PRO 60 HD2 -0.27 0.16 0.17 -0.04 3.68 3.70 2j17B1 PRO 60 HD3 -0.78 0.01 0.16 -0.04 3.65 3.00 2j17B1 LEU 61 H 0.02 0.49 0.32 -0.55 8.37 8.66 2j17B1 LEU 61 HA 0.13 0.17 0.75 -0.75 4.35 4.65 2j17B1 LEU 61 HB2 0.26 0.04 0.03 -0.04 1.64 1.93 2j17B1 LEU 61 HB3 0.15 -0.08 0.15 -0.04 1.64 1.81 2j17B1 LEU 61 HG 0.06 0.15 -0.22 -0.04 1.64 1.59 2j17B1 LEU 61 HD13 0.11 -0.00 0.01 -0.04 0.93 1.00 2j17B1 LEU 61 HD23 0.16 0.02 -0.13 -0.04 0.89 0.89 2j17B1 LEU 62 H 0.01 0.19 0.14 -0.55 8.37 8.16 2j17B1 LEU 62 HA -0.72 0.08 0.53 -0.75 4.35 3.49 2j17B1 LEU 62 HB2 -0.52 0.01 0.06 -0.04 1.64 1.15 2j17B1 LEU 62 HB3 -0.14 -0.01 0.15 -0.04 1.64 1.60 2j17B1 LEU 62 HG -0.20 0.02 -0.29 -0.04 1.64 1.12 2j17B1 LEU 62 HD13 -0.47 0.01 -0.03 -0.04 0.93 0.40 2j17B1 LEU 62 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2j17B1 VAL 63 H -0.19 0.60 0.43 -0.55 8.24 8.53 2j17B1 VAL 63 HA -0.04 0.22 0.88 -0.75 4.13 4.43 2j17B1 VAL 63 HB -0.01 -0.04 0.04 -0.04 2.12 2.06 2j17B1 VAL 63 HG13 0.03 0.02 -0.19 -0.04 0.97 0.78 2j17B1 VAL 63 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.76 2j17B1 LEU 64 H -0.11 0.25 0.20 -0.55 8.37 8.17 2j17B1 LEU 64 HA 0.02 0.26 0.63 -0.75 4.35 4.51 2j17B1 LEU 64 HB2 0.02 -0.08 0.01 -0.04 1.64 1.55 2j17B1 LEU 64 HB3 0.12 -0.03 0.11 -0.04 1.64 1.79 2j17B1 LEU 64 HG 0.01 -0.04 -0.38 -0.04 1.64 1.19 2j17B1 LEU 64 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 2j17B1 LEU 64 HD23 -0.03 0.06 0.01 -0.04 0.89 0.90 2j17B1 PRO 65 HA -0.01 0.13 0.62 -0.51 4.44 4.67 2j17B1 PRO 65 HB2 0.03 0.05 -0.01 -0.04 2.28 2.32 2j17B1 PRO 65 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2j17B1 PRO 65 HG2 0.09 0.03 0.07 -0.04 2.03 2.18 2j17B1 PRO 65 HG3 0.06 0.06 0.06 -0.04 2.03 2.18 2j17B1 PRO 65 HD2 0.13 0.10 0.21 -0.04 3.68 4.08 2j17B1 PRO 65 HD3 0.05 0.18 0.09 -0.04 3.65 3.93 2j17B1 GLU 66 H 0.07 0.08 -0.26 -0.55 8.60 7.94 2j17B1 GLU 66 HA 0.03 0.19 0.48 -0.75 4.29 4.23 2j17B1 GLU 66 HB2 0.06 -0.05 0.09 -0.04 2.09 2.15 2j17B1 GLU 66 HB3 0.04 0.08 0.14 -0.04 1.99 2.22 2j17B1 GLU 66 HG2 0.15 0.05 0.00 -0.04 2.34 2.50 2j17B1 GLU 66 HG3 0.10 -0.02 -0.03 -0.04 2.34 2.35 2j17B1 LYS 67 H -0.02 0.39 -0.68 -0.55 8.42 7.55 2j17B1 LYS 67 HA -0.01 0.01 0.24 -0.75 4.32 3.82 2j17B1 LYS 67 HB2 0.06 0.32 -0.15 -0.04 1.87 2.06 2j17B1 LYS 67 HB3 0.18 -0.13 0.16 -0.04 1.79 1.96 2j17B1 LYS 67 HG2 0.06 -0.04 0.00 -0.04 1.46 1.44 2j17B1 LYS 67 HG3 0.03 -0.03 -0.15 -0.04 1.46 1.27 2j17B1 LYS 67 HD2 0.03 0.15 -0.42 -0.04 1.69 1.41 2j17B1 LYS 67 HD3 0.05 -0.11 -0.16 -0.04 1.68 1.42 2j17B1 LYS 67 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.89 2j17B1 LYS 67 HE3 0.01 0.19 0.06 -0.04 2.99 3.21 2j17B1 ILE 68 H -0.09 0.03 -0.42 -0.55 8.25 7.22 2j17B1 ILE 68 HA 0.05 0.26 0.95 -0.75 4.18 4.69 2j17B1 ILE 68 HB -0.06 -0.14 0.02 -0.04 1.89 1.66 2j17B1 ILE 68 HG12 -0.17 -0.03 -0.07 -0.04 1.49 1.18 2j17B1 ILE 68 HG13 -0.08 0.32 -0.24 -0.04 1.21 1.17 2j17B1 ILE 68 HG23 -0.09 -0.02 -0.17 -0.04 0.93 0.61 2j17B1 ILE 68 HD13 -0.35 -0.04 -0.09 -0.04 0.88 0.36 2j17B1 TYR 69 H 0.23 0.71 0.38 -0.55 8.29 9.06 2j17B1 TYR 69 HA 0.01 0.25 0.89 -0.75 4.56 4.95 2j17B1 TYR 69 HB2 0.04 0.03 0.01 -0.04 3.06 3.10 2j17B1 TYR 69 HB3 0.01 -0.07 -0.20 -0.04 2.98 2.68 2j17B1 TYR 69 HD2 0.11 0.14 -0.40 -0.04 7.15 6.96 2j17B1 TYR 69 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 2j17B1 LEU 70 H 0.06 0.54 0.31 -0.55 8.37 8.73 2j17B1 LEU 70 HA -0.03 0.37 0.94 -0.75 4.35 4.88 2j17B1 LEU 70 HB2 -0.00 0.01 -0.08 -0.04 1.64 1.52 2j17B1 LEU 70 HB3 0.01 0.09 0.07 -0.04 1.64 1.76 2j17B1 LEU 70 HG -0.09 0.02 -0.28 -0.04 1.64 1.24 2j17B1 LEU 70 HD13 0.01 -0.05 -0.13 -0.04 0.93 0.72 2j17B1 LEU 70 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 2j17B1 TYR 71 H -0.05 0.29 0.29 -0.55 8.29 8.27 2j17B1 TYR 71 HA -0.81 0.12 0.66 -0.75 4.56 3.77 2j17B1 TYR 71 HB2 -0.18 -0.01 -0.53 -0.04 3.06 2.30 2j17B1 TYR 71 HB3 -0.15 0.08 -0.17 -0.04 2.98 2.69 2j17B1 TYR 71 HD2 -0.30 0.05 -0.13 -0.04 7.15 6.74 2j17B1 TYR 71 HE2 0.01 0.00 -0.12 -0.04 6.85 6.70 2j17B1 SER 72 H -0.79 0.16 -0.07 -0.55 8.46 7.21 2j17B1 SER 72 HA -0.12 -0.29 -0.04 -0.75 4.49 3.29 2j17B1 SER 72 HB2 -0.14 0.10 0.15 -0.04 3.95 4.02 2j17B1 SER 72 HB3 -0.04 0.10 -0.13 -0.04 3.93 3.82 2j17B1 GLU 73 H -0.18 0.37 0.12 -0.55 8.60 8.37 2j17B1 GLU 73 HA -0.31 0.17 0.49 -0.75 4.29 3.89 2j17B1 GLU 73 HB2 -0.06 -0.08 0.25 -0.04 2.09 2.15 2j17B1 GLU 73 HB3 -0.11 -0.05 0.16 -0.04 1.99 1.95 2j17B1 GLU 73 HG2 -0.13 0.21 -0.16 -0.04 2.34 2.22 2j17B1 GLU 73 HG3 -0.09 -0.02 0.05 -0.04 2.34 2.24 2j17B1 PRO 74 HA 0.07 0.09 0.68 -0.51 4.44 4.77 2j17B1 PRO 74 HB2 -0.02 0.12 -0.14 -0.04 2.28 2.21 2j17B1 PRO 74 HB3 0.16 0.05 -0.07 -0.04 2.02 2.11 2j17B1 PRO 74 HG2 -0.31 0.01 -0.10 -0.04 2.03 1.59 2j17B1 PRO 74 HG3 -0.47 0.06 -0.08 -0.04 2.03 1.50 2j17B1 PRO 74 HD2 -0.54 0.04 0.14 -0.04 3.68 3.28 2j17B1 PRO 74 HD3 -1.10 0.22 0.20 -0.04 3.65 2.93 2j17B1 THR 75 H 0.04 0.11 0.12 -0.55 8.28 8.00 2j17B1 THR 75 HA -0.02 0.19 0.77 -0.75 4.39 4.58 2j17B1 THR 75 HB 0.00 -0.06 0.12 -0.04 4.32 4.34 2j17B1 THR 75 HG23 0.00 0.04 0.01 -0.04 1.22 1.23 2j17B1 VAL 76 H -0.01 0.16 0.09 -0.55 8.24 7.94 2j17B1 VAL 76 HA -0.01 0.12 0.32 -0.75 4.13 3.80 2j17B1 VAL 76 HB -0.01 -0.06 0.11 -0.04 2.12 2.11 2j17B1 VAL 76 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.78 2j17B1 VAL 76 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 2j17B1 LYS 77 H 0.00 0.04 -0.18 -0.55 8.42 7.72 2j17B1 LYS 77 HA 0.00 0.13 0.34 -0.75 4.32 4.04 2j17B1 LYS 77 HB2 0.00 -0.07 0.04 -0.04 1.87 1.81 2j17B1 LYS 77 HB3 -0.00 0.08 -0.03 -0.04 1.79 1.80 2j17B1 LYS 77 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 2j17B1 LYS 77 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 2j17B1 LYS 77 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 2j17B1 LYS 77 HD3 -0.01 0.03 0.00 -0.04 1.68 1.67 2j17B1 LYS 77 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2j17B1 LYS 77 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2j17B1 GLU 78 H 0.02 0.05 -0.30 -0.55 8.60 7.82 2j17B1 GLU 78 HA 0.02 0.08 0.37 -0.75 4.29 4.00 2j17B1 GLU 78 HB2 0.05 0.09 0.05 -0.04 2.09 2.25 2j17B1 GLU 78 HB3 0.02 0.05 0.05 -0.04 1.99 2.06 2j17B1 GLU 78 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 2j17B1 GLU 78 HG3 0.05 -0.15 0.08 -0.04 2.34 2.27 2j17B1 LEU 79 H 0.05 0.31 -0.51 -0.55 8.37 7.67 2j17B1 LEU 79 HA 0.21 0.03 0.35 -0.75 4.35 4.19 2j17B1 LEU 79 HB2 0.05 0.19 0.06 -0.04 1.64 1.90 2j17B1 LEU 79 HB3 0.09 0.02 -0.12 -0.04 1.64 1.59 2j17B1 LEU 79 HG 0.13 -0.00 -0.10 -0.04 1.64 1.63 2j17B1 LEU 79 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.68 2j17B1 LEU 79 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.80 2j17B1 LEU 80 H 0.04 0.37 -0.32 -0.55 8.37 7.91 2j17B1 LEU 80 HA 0.03 0.02 0.20 -0.75 4.35 3.85 2j17B1 LEU 80 HB2 -0.03 0.07 0.11 -0.04 1.64 1.75 2j17B1 LEU 80 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 2j17B1 LEU 80 HG 0.00 0.06 0.14 -0.04 1.64 1.81 2j17B1 LEU 80 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.86 2j17B1 LEU 80 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 2j17B1 PRO 81 HA -0.17 0.05 0.34 -0.51 4.44 4.15 2j17B1 PRO 81 HB2 -0.75 0.02 -0.09 -0.04 2.28 1.42 2j17B1 PRO 81 HB3 -0.30 -0.03 0.07 -0.04 2.02 1.72 2j17B1 PRO 81 HG2 -0.29 0.03 0.01 -0.04 2.03 1.74 2j17B1 PRO 81 HG3 -0.17 -0.04 0.02 -0.04 2.03 1.80 2j17B1 PRO 81 HD2 -0.05 0.31 -0.23 -0.04 3.68 3.67 2j17B1 PRO 81 HD3 -0.05 0.05 0.01 -0.04 3.65 3.62 2j17B1 PHE 82 H 0.06 0.34 -0.58 -0.55 8.34 7.61 2j17B1 PHE 82 HA -0.08 0.05 0.63 -0.75 4.62 4.46 2j17B1 PHE 82 HB2 -0.04 0.07 -0.12 -0.04 3.15 3.02 2j17B1 PHE 82 HB3 -0.05 0.13 -0.08 -0.04 3.06 3.01 2j17B1 PHE 82 HD2 -0.11 0.05 -0.30 -0.04 7.28 6.87 2j17B1 PHE 82 HE2 -0.48 0.08 -0.15 -0.04 7.38 6.79 2j17B1 PHE 82 HZ -0.50 -0.04 -0.15 -0.04 7.32 6.59 2j17B1 ASP 83 H 0.11 0.32 0.34 -0.55 8.40 8.63 2j17B1 ASP 83 HA 0.05 0.23 0.95 -0.75 4.63 5.10 2j17B1 ASP 83 HB2 0.04 -0.03 0.17 -0.04 2.71 2.85 2j17B1 ASP 83 HB3 0.03 -0.00 0.14 -0.04 2.70 2.82 2j17B1 VAL 84 H 0.09 0.49 0.27 -0.55 8.24 8.55 2j17B1 VAL 84 HA 0.06 0.20 0.93 -0.75 4.13 4.56 2j17B1 VAL 84 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 2j17B1 VAL 84 HG13 0.01 0.02 -0.18 -0.04 0.97 0.79 2j17B1 VAL 84 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 2j17B1 VAL 85 H -0.01 0.49 0.08 -0.55 8.24 8.25 2j17B1 VAL 85 HA -0.19 0.17 0.88 -0.75 4.13 4.24 2j17B1 VAL 85 HB -0.06 -0.04 -0.03 -0.04 2.12 1.95 2j17B1 VAL 85 HG13 -0.17 -0.03 -0.19 -0.04 0.97 0.54 2j17B1 VAL 85 HG23 -0.08 0.01 -0.25 -0.04 0.95 0.59 2j17B1 ILE 86 H -0.24 0.98 0.37 -0.55 8.25 8.82 2j17B1 ILE 86 HA -0.26 0.21 1.13 -0.75 4.18 4.51 2j17B1 ILE 86 HB -0.24 -0.04 0.16 -0.04 1.89 1.72 2j17B1 ILE 86 HG12 -0.19 0.02 -0.08 -0.04 1.49 1.18 2j17B1 ILE 86 HG13 -0.13 -0.03 -0.44 -0.04 1.21 0.57 2j17B1 ILE 86 HG23 -0.23 -0.03 -0.17 -0.04 0.93 0.46 2j17B1 ILE 86 HD13 -0.21 0.00 -0.15 -0.04 0.88 0.48 2j17B1 ASN 87 H -0.43 0.84 0.36 -0.55 8.53 8.76 2j17B1 ASN 87 HA -1.06 0.17 0.78 -0.75 4.76 3.90 2j17B1 ASN 87 HB2 -0.50 0.01 0.03 -0.04 2.88 2.37 2j17B1 ASN 87 HB3 -0.48 -0.01 0.29 -0.04 2.79 2.54 2j17B1 ASN 87 HD21 -0.32 0.27 -0.27 -0.04 7.03 6.66 2j17B1 ASN 87 HD22 -0.21 -0.13 -0.04 -0.04 7.74 7.32 2j17B1 VAL 88 H -0.44 0.57 0.30 -0.55 8.24 8.12 2j17B1 VAL 88 HA -0.48 0.30 0.94 -0.75 4.13 4.14 2j17B1 VAL 88 HB -1.05 -0.06 0.16 -0.04 2.12 1.13 2j17B1 VAL 88 HG13 -0.79 0.02 -0.16 -0.04 0.97 -0.00 2j17B1 VAL 88 HG23 -0.22 0.04 -0.24 -0.04 0.95 0.49 2j17B1 ALA 89 H -0.07 0.30 -0.23 -0.55 8.40 7.85 2j17B1 ALA 89 HA 0.05 0.26 1.04 -0.75 4.34 4.93 2j17B1 ALA 89 HB3 0.03 -0.04 0.02 -0.04 1.41 1.37 2j17B1 GLU 90 H 0.10 0.51 0.02 -0.55 8.60 8.68 2j17B1 GLU 90 HA 0.09 0.10 0.21 -0.75 4.29 3.94 2j17B1 GLU 90 HB2 0.03 0.06 -0.06 -0.04 2.09 2.07 2j17B1 GLU 90 HB3 0.08 0.01 -0.60 -0.04 1.99 1.45 2j17B1 GLU 90 HG2 0.06 -0.05 -0.13 -0.04 2.34 2.18 2j17B1 GLU 90 HG3 0.06 -0.14 -0.07 -0.04 2.34 2.15 2j17B1 GLU 91 H 0.07 -0.05 -0.26 -0.55 8.60 7.82 2j17B1 GLU 91 HA 0.07 0.20 0.54 -0.75 4.29 4.34 2j17B1 GLU 91 HB2 0.05 0.06 0.07 -0.04 2.09 2.22 2j17B1 GLU 91 HB3 0.06 -0.04 0.03 -0.04 1.99 1.99 2j17B1 GLU 91 HG2 0.05 0.04 -0.24 -0.04 2.34 2.15 2j17B1 GLU 91 HG3 0.05 0.05 -0.04 -0.04 2.34 2.36 2j17B1 ALA 92 H 0.09 0.08 -0.38 -0.55 8.40 7.64 2j17B1 ALA 92 HA 0.04 -0.01 0.48 -0.75 4.34 4.09 2j17B1 ALA 92 HB3 0.08 0.00 -0.06 -0.04 1.41 1.39 2j17B1 ASN 93 H 0.02 0.06 0.15 -0.55 8.53 8.21 2j17B1 ASN 93 HA 0.04 0.03 0.32 -0.75 4.76 4.40 2j17B1 ASN 93 HB2 -0.01 0.01 0.06 -0.04 2.88 2.89 2j17B1 ASN 93 HB3 -0.01 0.01 -0.09 -0.04 2.79 2.67 2j17B1 ASN 93 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 2j17B1 ASN 93 HD22 -0.00 -0.03 0.09 -0.04 7.74 7.75 2j17B1 ASP 94 H 0.04 0.13 0.13 -0.55 8.40 8.16 2j17B1 ASP 94 HA 0.01 0.14 0.70 -0.75 4.63 4.73 2j17B1 ASP 94 HB2 0.27 0.11 0.08 -0.04 2.71 3.12 2j17B1 ASP 94 HB3 0.05 -0.02 0.19 -0.04 2.70 2.88 2j17B1 LEU 95 H -0.28 0.27 0.07 -0.55 8.37 7.87 2j17B1 LEU 95 HA -0.17 0.15 0.63 -0.75 4.35 4.21 2j17B1 LEU 95 HB2 -0.06 0.10 -0.02 -0.04 1.64 1.63 2j17B1 LEU 95 HB3 -0.14 0.02 0.08 -0.04 1.64 1.55 2j17B1 LEU 95 HG -0.06 -0.07 -0.05 -0.04 1.64 1.42 2j17B1 LEU 95 HD13 -0.04 0.03 -0.36 -0.04 0.93 0.52 2j17B1 LEU 95 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.64 2j17B1 ARG 96 H -0.53 0.13 -0.31 -0.55 8.46 7.20 2j17B1 ARG 96 HA -0.55 0.21 0.29 -0.75 4.34 3.53 2j17B1 ARG 96 HB2 -0.18 0.12 0.04 -0.04 1.90 1.84 2j17B1 ARG 96 HB3 -0.38 -0.05 0.01 -0.04 1.80 1.34 2j17B1 ARG 96 HG2 -0.14 -0.07 -0.09 -0.04 1.67 1.33 2j17B1 ARG 96 HG3 -0.12 0.07 -0.40 -0.04 1.67 1.18 2j17B1 ARG 96 HD2 -0.05 0.00 -0.07 -0.04 3.22 3.06 2j17B1 ARG 96 HD3 -0.05 0.06 -0.06 -0.04 3.22 3.13 2j17B1 MET 97 H -0.18 0.05 -0.41 -0.55 8.47 7.39 2j17B1 MET 97 HA -0.08 0.14 0.39 -0.75 4.52 4.21 2j17B1 MET 97 HB2 -0.08 -0.03 0.03 -0.04 2.15 2.03 2j17B1 MET 97 HB3 -0.06 0.04 -0.07 -0.04 2.03 1.90 2j17B1 MET 97 HG2 -0.07 -0.06 -0.05 -0.04 2.63 2.41 2j17B1 MET 97 HG3 -0.05 0.01 -0.00 -0.04 2.56 2.48 2j17B1 MET 97 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.01 2j17B1 GLN 98 H -0.12 0.11 -0.23 -0.55 8.47 7.68 2j17B1 GLN 98 HA -0.05 0.15 0.62 -0.75 4.36 4.32 2j17B1 GLN 98 HB2 -0.07 0.03 0.04 -0.04 2.15 2.11 2j17B1 GLN 98 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 2j17B1 GLN 98 HG2 -0.04 -0.03 -0.00 -0.04 2.40 2.29 2j17B1 GLN 98 HG3 -0.04 0.05 -0.08 -0.04 2.39 2.28 2j17B1 GLN 98 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 2j17B1 GLN 98 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.59 2j17B1 VAL 99 H -0.12 0.22 -0.33 -0.55 8.24 7.45 2j17B1 VAL 99 HA -0.03 0.18 0.78 -0.75 4.13 4.31 2j17B1 VAL 99 HB 0.02 0.02 0.00 -0.04 2.12 2.11 2j17B1 VAL 99 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 2j17B1 VAL 99 HG23 -0.05 0.06 -0.02 -0.04 0.95 0.91 2j17B1 PRO 100 HA -0.04 0.16 0.57 -0.51 4.44 4.63 2j17B1 PRO 100 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.22 2j17B1 PRO 100 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2j17B1 PRO 100 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 2j17B1 PRO 100 HG3 -0.03 0.03 0.02 -0.04 2.03 2.02 2j17B1 PRO 100 HD2 -0.03 0.16 -0.07 -0.04 3.68 3.70 2j17B1 PRO 100 HD3 -0.04 0.21 -0.28 -0.04 3.65 3.49 2j17B1 ALA 101 H -0.01 0.08 -0.22 -0.55 8.40 7.70 2j17B1 ALA 101 HA 0.00 0.05 0.29 -0.75 4.34 3.93 2j17B1 ALA 101 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2j17B1 VAL 102 H 0.02 0.22 -0.77 -0.55 8.24 7.17 2j17B1 VAL 102 HA 0.05 0.30 0.89 -0.75 4.13 4.62 2j17B1 VAL 102 HB 0.09 -0.01 -0.03 -0.04 2.12 2.13 2j17B1 VAL 102 HG13 0.18 -0.06 -0.34 -0.04 0.97 0.70 2j17B1 VAL 102 HG23 0.09 0.02 -0.20 -0.04 0.95 0.82 2j17B1 GLU 103 H 0.05 0.69 0.26 -0.55 8.60 9.05 2j17B1 GLU 103 HA -0.01 0.10 0.78 -0.75 4.29 4.40 2j17B1 GLU 103 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 2j17B1 GLU 103 HB3 0.07 -0.04 0.22 -0.04 1.99 2.20 2j17B1 GLU 103 HG2 0.08 -0.01 -0.13 -0.04 2.34 2.25 2j17B1 GLU 103 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 2j17B1 TYR 104 H 0.05 0.37 0.01 -0.55 8.29 8.17 2j17B1 TYR 104 HA -0.04 0.17 0.53 -0.75 4.56 4.46 2j17B1 TYR 104 HB2 -0.06 0.18 0.03 -0.04 3.06 3.17 2j17B1 TYR 104 HB3 -0.10 -0.06 0.02 -0.04 2.98 2.80 2j17B1 TYR 104 HD2 -0.03 0.04 -0.19 -0.04 7.15 6.93 2j17B1 TYR 104 HE2 -0.07 0.03 -0.11 -0.04 6.85 6.66 2j17B1 HIS 105 H -0.44 0.46 0.35 -0.55 8.41 8.23 2j17B1 HIS 105 HA -0.08 0.12 0.76 -0.75 4.63 4.67 2j17B1 HIS 105 HB2 -0.13 -0.03 0.20 -0.04 3.26 3.26 2j17B1 HIS 105 HB3 0.00 -0.08 -0.01 -0.04 3.20 3.08 2j17B1 HIS 105 HD2 -0.07 0.18 -0.17 -0.04 6.97 6.87 2j17B1 HIS 105 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 2j17B1 HIS 106 H -0.07 0.22 0.04 -0.55 8.41 8.06 2j17B1 HIS 106 HA -0.18 0.33 1.15 -0.75 4.63 5.18 2j17B1 HIS 106 HB2 0.16 -0.05 -0.13 -0.04 3.26 3.20 2j17B1 HIS 106 HB3 -0.00 -0.02 0.11 -0.04 3.20 3.24 2j17B1 HIS 106 HD2 -0.12 0.33 -0.24 -0.04 6.97 6.89 2j17B1 HIS 106 HE1 0.04 0.10 -0.12 -0.04 7.75 7.72 2j17B1 TYR 107 H 0.02 0.46 0.12 -0.55 8.29 8.34 2j17B1 TYR 107 HA -0.12 0.11 0.77 -0.75 4.56 4.57 2j17B1 TYR 107 HB2 -0.75 0.02 0.11 -0.04 3.06 2.40 2j17B1 TYR 107 HB3 -0.46 -0.06 -0.04 -0.04 2.98 2.38 2j17B1 TYR 107 HD2 -0.08 -0.01 -0.10 -0.04 7.15 6.91 2j17B1 TYR 107 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.75 2j17B1 ARG 108 H -0.04 0.21 0.03 -0.55 8.46 8.10 2j17B1 ARG 108 HA -0.06 0.11 0.11 -0.75 4.34 3.75 2j17B1 ARG 108 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.98 2j17B1 ARG 108 HB3 -0.04 -0.03 0.10 -0.04 1.80 1.79 2j17B1 ARG 108 HG2 -0.32 0.08 -0.04 -0.04 1.67 1.35 2j17B1 ARG 108 HG3 -0.54 0.05 -0.16 -0.04 1.67 0.97 2j17B1 TRP 109 H 0.14 0.62 -0.07 -0.55 7.97 8.11 2j17B1 TRP 109 HA -0.01 0.00 0.45 -0.75 4.62 4.31 2j17B1 TRP 109 HB2 -0.04 0.39 0.24 -0.04 3.23 3.78 2j17B1 TRP 109 HB3 -0.06 -0.00 0.03 -0.04 3.23 3.16 2j17B1 TRP 109 HD1 0.04 -0.05 -0.35 -0.04 7.22 6.81 2j17B1 TRP 109 HE1 -0.07 0.01 -0.09 -0.04 10.20 10.01 2j17B1 TRP 109 HE3 -0.07 -0.08 0.10 -0.04 7.59 7.50 2j17B1 TRP 109 HZ2 -0.29 0.04 -0.08 -0.04 7.44 7.07 2j17B1 TRP 109 HZ3 -0.09 0.12 0.09 -0.04 7.13 7.21 2j17B1 TRP 109 HH2 -0.20 0.02 -0.07 -0.04 7.19 6.90 2j17B1 GLU 110 H 0.11 0.17 0.25 -0.55 8.60 8.58 2j17B1 GLU 110 HA 0.04 0.10 0.73 -0.75 4.29 4.41 2j17B1 GLU 110 HB2 0.05 0.11 0.15 -0.04 2.09 2.36 2j17B1 GLU 110 HB3 0.04 -0.14 0.01 -0.04 1.99 1.86 2j17B1 GLU 110 HG2 0.06 0.02 0.07 -0.04 2.34 2.44 2j17B1 GLU 110 HG3 0.06 -0.02 0.13 -0.04 2.34 2.48 2j17B1 HIS 111 H 0.12 0.21 0.16 -0.55 8.41 8.35 2j17B1 HIS 111 HA 0.03 0.07 0.36 -0.75 4.63 4.33 2j17B1 HIS 111 HB2 0.03 0.04 0.18 -0.04 3.26 3.46 2j17B1 HIS 111 HB3 0.01 0.03 0.07 -0.04 3.20 3.27 2j17B1 HIS 111 HD2 0.03 -0.06 0.12 -0.04 6.97 7.01 2j17B1 HIS 111 HE1 0.04 0.06 0.07 -0.04 7.75 7.87 2j17B1 ASP 112 H 0.06 0.03 -0.46 -0.55 8.40 7.47 2j17B1 ASP 112 HA 0.02 0.15 0.65 -0.75 4.63 4.70 2j17B1 ASP 112 HB2 0.01 0.06 0.16 -0.04 2.71 2.91 2j17B1 ASP 112 HB3 0.04 0.01 0.00 -0.04 2.70 2.71 2j17B1 SER 113 H -0.09 0.25 -0.31 -0.55 8.46 7.75 2j17B1 SER 113 HA -0.08 0.14 0.32 -0.75 4.49 4.12 2j17B1 SER 113 HB2 -0.29 0.15 0.10 -0.04 3.95 3.87 2j17B1 SER 113 HB3 -0.36 -0.01 -0.07 -0.04 3.93 3.45 2j17B1 GLN 114 H -0.11 0.19 0.11 -0.55 8.47 8.11 2j17B1 GLN 114 HA -0.12 0.16 0.64 -0.75 4.36 4.29 2j17B1 GLN 114 HB2 -0.06 0.02 0.20 -0.04 2.15 2.26 2j17B1 GLN 114 HB3 -0.06 -0.00 0.21 -0.04 2.02 2.13 2j17B1 GLN 114 HG2 -0.04 0.00 0.07 -0.04 2.40 2.38 2j17B1 GLN 114 HG3 -0.02 0.05 0.07 -0.04 2.39 2.44 2j17B1 GLN 114 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 2j17B1 GLN 114 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 2j17B1 ILE 115 H -0.40 0.51 -0.29 -0.55 8.25 7.51 2j17B1 ILE 115 HA -0.59 0.03 0.09 -0.75 4.18 2.96 2j17B1 ILE 115 HB -1.57 0.03 0.01 -0.04 1.89 0.32 2j17B1 ILE 115 HG12 -0.47 0.04 0.02 -0.04 1.49 1.04 2j17B1 ILE 115 HG13 -0.37 -0.02 -0.13 -0.04 1.21 0.65 2j17B1 ILE 115 HG23 -1.64 0.03 -0.04 -0.04 0.93 -0.77 2j17B1 ILE 115 HD13 -0.39 0.01 -0.14 -0.04 0.88 0.32 2j17B1 ALA 116 H -0.18 0.09 -0.38 -0.55 8.40 7.39 2j17B1 ALA 116 HA -0.19 0.08 0.36 -0.75 4.34 3.83 2j17B1 ALA 116 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 2j17B1 LEU 117 H -0.07 0.37 -0.15 -0.55 8.37 7.97 2j17B1 LEU 117 HA 0.01 0.13 0.57 -0.75 4.35 4.31 2j17B1 LEU 117 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 2j17B1 LEU 117 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 2j17B1 LEU 117 HG 0.02 0.01 0.03 -0.04 1.64 1.66 2j17B1 LEU 117 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 2j17B1 LEU 117 HD23 -0.01 -0.01 0.07 -0.04 0.89 0.89 2j17B1 ASP 118 H -0.06 0.23 -0.26 -0.55 8.40 7.76 2j17B1 ASP 118 HA 0.01 0.10 0.49 -0.75 4.63 4.47 2j17B1 ASP 118 HB2 0.17 0.11 0.08 -0.04 2.71 3.03 2j17B1 ASP 118 HB3 -0.09 -0.04 0.01 -0.04 2.70 2.54 2j17B1 LEU 119 H -0.20 0.25 -0.35 -0.55 8.37 7.51 2j17B1 LEU 119 HA -0.28 -0.03 0.20 -0.75 4.35 3.48 2j17B1 LEU 119 HB2 -0.80 0.18 0.10 -0.04 1.64 1.08 2j17B1 LEU 119 HB3 -1.61 0.02 -0.06 -0.04 1.64 -0.05 2j17B1 LEU 119 HG -0.35 0.14 -0.14 -0.04 1.64 1.25 2j17B1 LEU 119 HD13 -0.77 -0.01 -0.09 -0.04 0.93 0.02 2j17B1 LEU 119 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.52 2j17B1 PRO 120 HA 0.22 0.10 0.36 -0.51 4.44 4.60 2j17B1 PRO 120 HB2 0.14 0.04 -0.01 -0.04 2.28 2.40 2j17B1 PRO 120 HB3 0.30 0.08 0.07 -0.04 2.02 2.44 2j17B1 PRO 120 HG2 0.06 -0.00 0.05 -0.04 2.03 2.09 2j17B1 PRO 120 HG3 0.13 0.07 0.06 -0.04 2.03 2.25 2j17B1 PRO 120 HD2 -0.07 0.09 -0.50 -0.04 3.68 3.15 2j17B1 PRO 120 HD3 -0.06 0.23 0.08 -0.04 3.65 3.85 2j17B1 SER 121 H 0.01 0.20 -0.19 -0.55 8.46 7.93 2j17B1 SER 121 HA 0.07 0.08 0.43 -0.75 4.49 4.31 2j17B1 SER 121 HB2 0.08 0.00 0.04 -0.04 3.95 4.03 2j17B1 SER 121 HB3 0.06 0.02 0.08 -0.04 3.93 4.05 2j17B1 LEU 122 H -0.13 0.48 -0.09 -0.55 8.37 8.08 2j17B1 LEU 122 HA -0.15 0.01 0.37 -0.75 4.35 3.83 2j17B1 LEU 122 HB2 -0.25 0.21 0.07 -0.04 1.64 1.63 2j17B1 LEU 122 HB3 -0.20 -0.01 -0.13 -0.04 1.64 1.26 2j17B1 LEU 122 HG -0.93 -0.01 -0.02 -0.04 1.64 0.64 2j17B1 LEU 122 HD13 -0.62 -0.02 -0.10 -0.04 0.93 0.14 2j17B1 LEU 122 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 2j17B1 THR 123 H -0.02 0.73 -0.08 -0.55 8.28 8.36 2j17B1 THR 123 HA 0.15 0.01 0.55 -0.75 4.39 4.35 2j17B1 THR 123 HB 0.66 -0.03 0.04 -0.04 4.32 4.95 2j17B1 THR 123 HG23 0.17 0.01 -0.10 -0.04 1.22 1.26 2j17B1 SER 124 H 0.15 0.47 -0.15 -0.55 8.46 8.38 2j17B1 SER 124 HA 0.18 0.03 0.51 -0.75 4.49 4.47 2j17B1 SER 124 HB2 0.18 -0.04 0.09 -0.04 3.95 4.13 2j17B1 SER 124 HB3 0.24 0.04 0.10 -0.04 3.93 4.27 2j17B1 ILE 125 H 0.01 0.43 -0.22 -0.55 8.25 7.92 2j17B1 ILE 125 HA -0.02 0.04 0.53 -0.75 4.18 3.97 2j17B1 ILE 125 HB -0.17 0.14 0.13 -0.04 1.89 1.95 2j17B1 ILE 125 HG12 -0.03 -0.03 0.00 -0.04 1.49 1.39 2j17B1 ILE 125 HG13 -0.01 0.20 0.02 -0.04 1.21 1.38 2j17B1 ILE 125 HG23 -0.42 -0.02 -0.18 -0.04 0.93 0.27 2j17B1 ILE 125 HD13 -0.18 -0.04 -0.11 -0.04 0.88 0.52 2j17B1 ILE 126 H -0.07 0.40 -0.22 -0.55 8.25 7.81 2j17B1 ILE 126 HA -0.16 0.04 0.39 -0.75 4.18 3.69 2j17B1 ILE 126 HB -0.19 0.12 0.17 -0.04 1.89 1.95 2j17B1 ILE 126 HG12 -0.21 -0.06 -0.06 -0.04 1.49 1.12 2j17B1 ILE 126 HG13 -0.15 0.26 0.09 -0.04 1.21 1.36 2j17B1 ILE 126 HG23 -0.62 -0.02 -0.13 -0.04 0.93 0.12 2j17B1 ILE 126 HD13 -0.15 -0.04 -0.09 -0.04 0.88 0.56 2j17B1 HIS 127 H -0.03 0.68 0.04 -0.55 8.41 8.56 2j17B1 HIS 127 HA -0.14 0.01 0.40 -0.75 4.63 4.14 2j17B1 HIS 127 HB2 -1.10 0.02 0.11 -0.04 3.26 2.26 2j17B1 HIS 127 HB3 -0.21 0.04 0.18 -0.04 3.20 3.17 2j17B1 HIS 127 HD2 0.04 0.01 -0.11 -0.04 6.97 6.87 2j17B1 HIS 127 HE1 0.11 0.02 -0.01 -0.04 7.75 7.82 2j17B1 ALA 128 H 0.02 0.68 -0.21 -0.55 8.40 8.34 2j17B1 ALA 128 HA -0.06 -0.03 0.36 -0.75 4.34 3.85 2j17B1 ALA 128 HB3 0.02 0.05 0.11 -0.04 1.41 1.54 2j17B1 ALA 129 H -0.09 0.42 -0.48 -0.55 8.40 7.71 2j17B1 ALA 129 HA -0.04 0.02 0.40 -0.75 4.34 3.96 2j17B1 ALA 129 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 2j17B1 THR 130 H -0.15 0.46 -0.06 -0.55 8.28 7.99 2j17B1 THR 130 HA -0.05 0.15 0.63 -0.75 4.39 4.36 2j17B1 THR 130 HB -0.02 -0.07 0.07 -0.04 4.32 4.27 2j17B1 THR 130 HG23 -0.07 0.08 -0.01 -0.04 1.22 1.18 2j17B1 THR 131 H -0.23 0.49 -0.12 -0.55 8.28 7.88 2j17B1 THR 131 HA -0.10 0.04 0.46 -0.75 4.39 4.04 2j17B1 THR 131 HB -0.07 -0.06 0.07 -0.04 4.32 4.21 2j17B1 THR 131 HG23 -0.42 0.04 -0.01 -0.04 1.22 0.80 2j17B1 LYS 132 H -0.06 0.25 -0.31 -0.55 8.42 7.74 2j17B1 LYS 132 HA -0.02 0.14 0.78 -0.75 4.32 4.46 2j17B1 LYS 132 HB2 -0.02 0.03 0.10 -0.04 1.87 1.93 2j17B1 LYS 132 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 2j17B1 LYS 132 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2j17B1 LYS 132 HG3 -0.02 0.15 0.02 -0.04 1.46 1.57 2j17B1 LYS 132 HD2 0.00 -0.02 0.02 -0.04 1.69 1.64 2j17B1 LYS 132 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 2j17B1 LYS 132 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 2j17B1 LYS 132 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2j17B1 ARG 133 H -0.03 0.39 -0.64 -0.55 8.46 7.62 2j17B1 ARG 133 HA -0.01 0.08 0.30 -0.75 4.34 3.96 2j17B1 ARG 133 HB2 -0.01 0.08 -0.16 -0.04 1.90 1.77 2j17B1 ARG 133 HB3 -0.00 -0.07 0.18 -0.04 1.80 1.88 2j17B1 GLU 134 H -0.01 0.45 -0.26 -0.55 8.60 8.23 2j17B1 GLU 134 HA 0.01 0.05 0.54 -0.75 4.29 4.14 2j17B1 GLU 134 HB2 -0.00 0.13 0.10 -0.04 2.09 2.27 2j17B1 GLU 134 HB3 0.02 -0.11 -0.02 -0.04 1.99 1.85 2j17B1 GLU 134 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 2j17B1 GLU 134 HG3 -0.00 0.13 -0.03 -0.04 2.34 2.40 2j17B1 LYS 135 H 0.03 0.08 0.23 -0.55 8.42 8.21 2j17B1 LYS 135 HA 0.14 0.24 0.81 -0.75 4.32 4.75 2j17B1 LYS 135 HB2 -0.03 -0.06 0.31 -0.04 1.87 2.04 2j17B1 LYS 135 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.73 2j17B1 LYS 135 HG2 0.08 0.01 0.05 -0.04 1.46 1.55 2j17B1 LYS 135 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 2j17B1 LYS 135 HD2 -0.13 -0.05 0.04 -0.04 1.69 1.51 2j17B1 LYS 135 HD3 -0.26 0.32 0.10 -0.04 1.68 1.79 2j17B1 LYS 135 HE2 -0.82 -0.03 -0.13 -0.04 2.99 1.97 2j17B1 LYS 135 HE3 -0.19 -0.03 -0.04 -0.04 2.99 2.69 2j17B1 ILE 136 H 0.23 0.73 0.36 -0.55 8.25 9.02 2j17B1 ILE 136 HA 0.06 0.19 0.83 -0.75 4.18 4.51 2j17B1 ILE 136 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 2j17B1 ILE 136 HG12 -0.04 -0.07 -0.20 -0.04 1.49 1.14 2j17B1 ILE 136 HG13 0.03 0.02 -0.51 -0.04 1.21 0.70 2j17B1 ILE 136 HG23 -0.11 -0.04 -0.21 -0.04 0.93 0.53 2j17B1 ILE 136 HD13 -0.09 0.02 -0.19 -0.04 0.88 0.57 2j17B1 LEU 137 H -0.14 0.61 0.27 -0.55 8.37 8.56 2j17B1 LEU 137 HA -0.16 0.20 1.01 -0.75 4.35 4.64 2j17B1 LEU 137 HB2 -1.79 0.07 -0.10 -0.04 1.64 -0.23 2j17B1 LEU 137 HB3 -0.63 -0.02 0.19 -0.04 1.64 1.14 2j17B1 LEU 137 HG -0.20 -0.09 -0.41 -0.04 1.64 0.89 2j17B1 LEU 137 HD13 -0.29 0.02 -0.31 -0.04 0.93 0.31 2j17B1 LEU 137 HD23 -0.55 0.01 -0.16 -0.04 0.89 0.14 2j17B1 ILE 138 H -0.09 0.64 0.17 -0.55 8.25 8.42 2j17B1 ILE 138 HA -0.22 0.25 1.04 -0.75 4.18 4.51 2j17B1 ILE 138 HB -0.09 0.05 0.19 -0.04 1.89 2.00 2j17B1 ILE 138 HG12 -0.16 -0.05 -0.07 -0.04 1.49 1.17 2j17B1 ILE 138 HG13 -0.17 0.03 -0.15 -0.04 1.21 0.87 2j17B1 ILE 138 HG23 -0.16 -0.05 -0.07 -0.04 0.93 0.61 2j17B1 ILE 138 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.59 2j17B1 HIS 139 H -0.35 0.60 0.25 -0.55 8.41 8.36 2j17B1 HIS 139 HA -0.10 0.12 1.02 -0.75 4.63 4.92 2j17B1 HIS 139 HB2 -0.08 0.37 -0.11 -0.04 3.26 3.39 2j17B1 HIS 139 HB3 -0.09 -0.05 -0.19 -0.04 3.20 2.83 2j17B1 HIS 139 HD2 -0.19 0.02 -0.17 -0.04 6.97 6.60 2j17B1 HIS 139 HE1 -0.14 -0.03 -0.12 -0.04 7.75 7.42 2j17B1 SER 140 H 0.04 0.35 0.14 -0.55 8.46 8.45 2j17B1 SER 140 HA -0.07 0.17 0.68 -0.75 4.49 4.53 2j17B1 SER 140 HB2 0.02 -0.09 0.23 -0.04 3.95 4.07 2j17B1 SER 140 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.93 2j17B1 GLN 141 H 0.04 0.03 0.18 -0.55 8.47 8.17 2j17B1 GLN 141 HA 0.03 0.25 0.70 -0.75 4.36 4.59 2j17B1 GLN 141 HB2 0.04 -0.05 0.08 -0.04 2.15 2.19 2j17B1 GLN 141 HB3 0.05 -0.06 0.17 -0.04 2.02 2.14 2j17B1 GLN 141 HG2 0.04 0.04 -0.02 -0.04 2.40 2.42 2j17B1 GLN 141 HG3 0.03 0.05 -0.12 -0.04 2.39 2.30 2j17B1 GLN 141 HE21 -0.02 0.06 0.06 -0.04 6.97 7.03 2j17B1 GLN 141 HE22 -0.01 -0.01 0.07 -0.04 7.69 7.69 2j17B1 CYS 142 H 0.05 -0.19 0.14 -0.55 8.50 7.95 2j17B1 CYS 142 HA 0.02 0.29 0.83 -0.75 4.58 4.96 2j17B1 CYS 142 HB2 0.08 -0.16 0.03 -0.04 2.97 2.88 2j17B1 CYS 142 HB3 0.06 0.17 0.05 -0.04 2.97 3.21 2j17B1 GLY 143 H 0.05 -0.23 -0.02 -0.55 8.43 7.69 2j17B1 GLY 143 HA2 0.04 -0.01 0.14 -0.51 4.01 3.68 2j17B1 GLY 143 HA3 0.09 0.16 -0.14 -0.51 4.01 3.61 2j17B1 LEU 144 H 0.11 -0.32 -0.08 -0.55 8.37 7.53 2j17B1 LEU 144 HA 0.13 0.38 0.80 -0.75 4.35 4.91 2j17B1 LEU 144 HB2 0.10 -0.19 -0.10 -0.04 1.64 1.41 2j17B1 LEU 144 HB3 0.09 0.06 -0.13 -0.04 1.64 1.62 2j17B1 LEU 144 HG 0.05 0.18 -0.03 -0.04 1.64 1.79 2j17B1 LEU 144 HD13 0.06 0.03 -0.30 -0.04 0.93 0.68 2j17B1 LEU 144 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2j17B1 SER 145 H 0.11 -0.21 0.11 -0.55 8.46 7.92 2j17B1 SER 145 HA 0.11 0.32 0.83 -0.75 4.49 4.99 2j17B1 SER 145 HB2 0.14 0.32 -0.07 -0.04 3.95 4.30 2j17B1 SER 145 HB3 0.22 -0.11 0.20 -0.04 3.93 4.20 2j17B1 ARG 146 H 0.10 0.08 0.19 -0.55 8.46 8.27 2j17B1 ARG 146 HA 0.22 0.13 0.42 -0.75 4.34 4.36 2j17B1 ARG 146 HB2 0.06 -0.22 0.18 -0.04 1.90 1.89 2j17B1 ARG 146 HB3 0.23 0.25 0.02 -0.04 1.80 2.25 2j17B1 ARG 146 HG2 0.40 0.07 0.07 -0.04 1.67 2.17 2j17B1 ARG 146 HG3 0.02 -0.09 0.06 -0.04 1.67 1.62 2j17B1 ARG 146 HD2 0.13 0.34 0.25 -0.04 3.22 3.89 2j17B1 ARG 146 HD3 -0.13 -0.03 -0.23 -0.04 3.22 2.80 2j17B1 SER 147 H 0.07 -0.16 -0.27 -0.55 8.46 7.55 2j17B1 SER 147 HA -0.03 0.21 0.48 -0.75 4.49 4.39 2j17B1 SER 147 HB2 -0.02 0.29 -0.24 -0.04 3.95 3.93 2j17B1 SER 147 HB3 -0.06 0.04 -0.49 -0.04 3.93 3.38 2j17B1 ALA 148 H 0.08 -0.06 -0.46 -0.55 8.40 7.42 2j17B1 ALA 148 HA 0.06 0.13 0.30 -0.75 4.34 4.07 2j17B1 ALA 148 HB3 0.09 0.05 -0.06 -0.04 1.41 1.45 2j17B1 THR 149 H 0.12 0.39 -0.39 -0.55 8.28 7.85 2j17B1 THR 149 HA 0.09 0.04 0.26 -0.75 4.39 4.04 2j17B1 THR 149 HB 0.19 0.10 0.07 -0.04 4.32 4.65 2j17B1 THR 149 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 2j17B1 LEU 150 H 0.17 0.30 -0.24 -0.55 8.37 8.05 2j17B1 LEU 150 HA 0.10 0.00 0.29 -0.75 4.35 3.99 2j17B1 LEU 150 HB2 0.04 -0.02 0.07 -0.04 1.64 1.70 2j17B1 LEU 150 HB3 -0.03 0.11 0.09 -0.04 1.64 1.77 2j17B1 LEU 150 HG -0.05 0.03 -0.29 -0.04 1.64 1.29 2j17B1 LEU 150 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.70 2j17B1 LEU 150 HD23 -0.26 0.01 -0.09 -0.04 0.89 0.50 2j17B1 ILE 151 H 0.05 0.43 -0.28 -0.55 8.25 7.90 2j17B1 ILE 151 HA 0.08 0.03 0.35 -0.75 4.18 3.89 2j17B1 ILE 151 HB 0.04 0.07 0.09 -0.04 1.89 2.05 2j17B1 ILE 151 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 2j17B1 ILE 151 HG13 -0.01 0.09 -0.03 -0.04 1.21 1.22 2j17B1 ILE 151 HG23 0.04 0.00 -0.17 -0.04 0.93 0.76 2j17B1 ILE 151 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.71 2j17B1 ILE 152 H 0.09 0.73 -0.05 -0.55 8.25 8.48 2j17B1 ILE 152 HA 0.10 0.01 0.35 -0.75 4.18 3.88 2j17B1 ILE 152 HB 0.12 0.09 0.13 -0.04 1.89 2.18 2j17B1 ILE 152 HG12 0.12 -0.03 -0.19 -0.04 1.49 1.34 2j17B1 ILE 152 HG13 0.08 0.04 -0.01 -0.04 1.21 1.27 2j17B1 ILE 152 HG23 0.15 -0.03 -0.18 -0.04 0.93 0.83 2j17B1 ILE 152 HD13 0.17 -0.02 -0.12 -0.04 0.88 0.87 2j17B1 ALA 153 H 0.11 0.67 -0.17 -0.55 8.40 8.47 2j17B1 ALA 153 HA 0.38 -0.03 0.30 -0.75 4.34 4.24 2j17B1 ALA 153 HB3 -0.24 0.00 0.03 -0.04 1.41 1.16 2j17B1 TYR 154 H 0.25 0.60 -0.18 -0.55 8.29 8.41 2j17B1 TYR 154 HA 0.30 -0.00 0.59 -0.75 4.56 4.69 2j17B1 TYR 154 HB2 0.06 -0.03 0.10 -0.04 3.06 3.15 2j17B1 TYR 154 HB3 0.06 0.15 0.19 -0.04 2.98 3.34 2j17B1 TYR 154 HD2 0.04 0.02 -0.01 -0.04 7.15 7.16 2j17B1 TYR 154 HE2 -0.12 -0.01 -0.08 -0.04 6.85 6.60 2j17B1 ILE 155 H 0.16 0.63 -0.05 -0.55 8.25 8.44 2j17B1 ILE 155 HA -0.30 -0.01 0.28 -0.75 4.18 3.39 2j17B1 ILE 155 HB 0.02 0.12 0.12 -0.04 1.89 2.11 2j17B1 ILE 155 HG12 -0.31 -0.02 -0.02 -0.04 1.49 1.10 2j17B1 ILE 155 HG13 0.07 0.01 0.02 -0.04 1.21 1.28 2j17B1 ILE 155 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.59 2j17B1 ILE 155 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 2j17B1 MET 156 H 0.14 0.56 -0.25 -0.55 8.47 8.37 2j17B1 MET 156 HA 0.04 -0.07 0.18 -0.75 4.52 3.92 2j17B1 MET 156 HB2 0.31 0.15 0.04 -0.04 2.15 2.61 2j17B1 MET 156 HB3 -0.00 0.03 -0.09 -0.04 2.03 1.92 2j17B1 MET 156 HG2 0.08 -0.13 -0.37 -0.04 2.63 2.18 2j17B1 MET 156 HG3 0.14 0.11 -0.14 -0.04 2.56 2.63 2j17B1 MET 156 HE3 0.09 0.04 -0.09 -0.04 2.10 2.10 2j17B1 LYS 157 H 0.12 0.37 -0.25 -0.55 8.42 8.10 2j17B1 LYS 157 HA -0.22 0.16 0.61 -0.75 4.32 4.11 2j17B1 LYS 157 HB2 0.07 -0.00 0.10 -0.04 1.87 2.00 2j17B1 LYS 157 HB3 -0.19 -0.00 0.15 -0.04 1.79 1.70 2j17B1 LYS 157 HG2 -0.56 0.01 -0.06 -0.04 1.46 0.81 2j17B1 LYS 157 HG3 -0.35 0.03 0.04 -0.04 1.46 1.14 2j17B1 LYS 157 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.63 2j17B1 LYS 157 HD3 -0.95 -0.02 -0.06 -0.04 1.68 0.61 2j17B1 LYS 157 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.87 2j17B1 LYS 157 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 2j17B1 TYR 158 H -0.04 0.50 0.11 -0.55 8.29 8.31 2j17B1 TYR 158 HA -0.08 0.16 0.49 -0.75 4.56 4.38 2j17B1 TYR 158 HB2 -0.59 0.03 0.02 -0.04 3.06 2.49 2j17B1 TYR 158 HB3 -0.02 -0.01 0.10 -0.04 2.98 3.01 2j17B1 TYR 158 HD2 -0.20 0.08 0.06 -0.04 7.15 7.06 2j17B1 TYR 158 HE2 -0.21 -0.04 -0.08 -0.04 6.85 6.48 2j17B1 HIS 159 H 0.09 0.47 -0.08 -0.55 8.41 8.35 2j17B1 HIS 159 HA -0.00 0.16 0.80 -0.75 4.63 4.84 2j17B1 HIS 159 HB2 -0.02 0.25 0.12 -0.04 3.26 3.58 2j17B1 HIS 159 HB3 0.00 -0.07 0.02 -0.04 3.20 3.11 2j17B1 HIS 159 HD2 0.03 -0.02 0.00 -0.04 6.97 6.94 2j17B1 HIS 159 HE1 0.18 -0.04 -0.06 -0.04 7.75 7.79 2j17B1 ASN 160 H -0.01 0.09 -0.54 -0.55 8.53 7.53 2j17B1 ASN 160 HA -0.06 0.24 0.36 -0.75 4.76 4.55 2j17B1 ASN 160 HB2 -0.06 0.04 -0.08 -0.04 2.88 2.74 2j17B1 ASN 160 HB3 -0.02 0.05 -0.10 -0.04 2.79 2.67 2j17B1 ASN 160 HD21 -0.03 -0.06 0.05 -0.04 7.03 6.95 2j17B1 ASN 160 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.69 2j17B1 LEU 161 H 0.04 0.13 -0.18 -0.55 8.37 7.81 2j17B1 LEU 161 HA 0.07 0.19 0.80 -0.75 4.35 4.65 2j17B1 LEU 161 HB2 0.09 -0.00 -0.17 -0.04 1.64 1.52 2j17B1 LEU 161 HB3 0.15 -0.28 0.09 -0.04 1.64 1.56 2j17B1 LEU 161 HG 0.10 0.21 -0.28 -0.04 1.64 1.63 2j17B1 LEU 161 HD13 0.10 -0.03 -0.16 -0.04 0.93 0.80 2j17B1 LEU 161 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2j17B1 SER 162 H 0.18 0.03 0.15 -0.55 8.46 8.27 2j17B1 SER 162 HA 0.01 0.34 0.86 -0.75 4.49 4.94 2j17B1 SER 162 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.99 2j17B1 SER 162 HB3 0.04 0.18 0.04 -0.04 3.93 4.15 2j17B1 LEU 163 H 0.01 0.24 0.13 -0.55 8.37 8.20 2j17B1 LEU 163 HA 0.08 0.11 0.34 -0.75 4.35 4.12 2j17B1 LEU 163 HB2 0.05 0.10 0.08 -0.04 1.64 1.83 2j17B1 LEU 163 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 2j17B1 LEU 163 HG 0.01 -0.00 -0.19 -0.04 1.64 1.41 2j17B1 LEU 163 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.97 2j17B1 LEU 163 HD23 0.04 0.03 -0.14 -0.04 0.89 0.77 2j17B1 ARG 164 H -0.06 0.09 -0.18 -0.55 8.46 7.76 2j17B1 ARG 164 HA 0.01 0.13 0.49 -0.75 4.34 4.21 2j17B1 ARG 164 HB2 -0.11 -0.01 0.08 -0.04 1.90 1.82 2j17B1 ARG 164 HB3 -0.28 0.02 0.01 -0.04 1.80 1.51 2j17B1 ARG 164 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 2j17B1 ARG 164 HG3 -0.06 0.01 0.02 -0.04 1.67 1.60 2j17B1 ARG 164 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.07 2j17B1 ARG 164 HD3 -0.08 0.03 -0.04 -0.04 3.22 3.09 2j17B1 HIS 165 H -0.12 0.03 -0.15 -0.55 8.41 7.62 2j17B1 HIS 165 HA 0.06 0.10 0.38 -0.75 4.63 4.41 2j17B1 HIS 165 HB2 0.04 -0.17 0.17 -0.04 3.26 3.26 2j17B1 HIS 165 HB3 0.04 0.10 0.03 -0.04 3.20 3.33 2j17B1 HIS 165 HD2 0.04 0.03 -0.03 -0.04 6.97 6.96 2j17B1 HIS 165 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 2j17B1 SER 166 H 0.13 0.75 -0.12 -0.55 8.46 8.68 2j17B1 SER 166 HA 0.07 0.06 0.36 -0.75 4.49 4.23 2j17B1 SER 166 HB2 0.11 0.00 0.00 -0.04 3.95 4.02 2j17B1 SER 166 HB3 0.08 0.02 -0.02 -0.04 3.93 3.97 2j17B1 TYR 167 H 0.20 0.54 -0.14 -0.55 8.29 8.33 2j17B1 TYR 167 HA 0.04 -0.03 0.41 -0.75 4.56 4.23 2j17B1 TYR 167 HB2 0.02 -0.02 0.13 -0.04 3.06 3.15 2j17B1 TYR 167 HB3 0.02 0.10 0.18 -0.04 2.98 3.23 2j17B1 TYR 167 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.02 2j17B1 TYR 167 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.76 2j17B1 ASP 168 H 0.17 0.47 -0.32 -0.55 8.40 8.18 2j17B1 ASP 168 HA -0.01 0.01 0.36 -0.75 4.63 4.24 2j17B1 ASP 168 HB2 0.15 0.07 0.18 -0.04 2.71 3.07 2j17B1 ASP 168 HB3 0.09 -0.03 -0.00 -0.04 2.70 2.72 2j17B1 LEU 169 H 0.05 0.64 -0.03 -0.55 8.37 8.50 2j17B1 LEU 169 HA 0.01 0.01 0.43 -0.75 4.35 4.05 2j17B1 LEU 169 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 2j17B1 LEU 169 HB3 0.02 0.06 0.17 -0.04 1.64 1.85 2j17B1 LEU 169 HG -0.01 0.04 -0.19 -0.04 1.64 1.44 2j17B1 LEU 169 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2j17B1 LEU 169 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 2j17B1 LEU 170 H -0.05 0.49 -0.18 -0.55 8.37 8.09 2j17B1 LEU 170 HA -0.03 0.08 0.45 -0.75 4.35 4.09 2j17B1 LEU 170 HB2 -0.03 0.08 0.10 -0.04 1.64 1.74 2j17B1 LEU 170 HB3 -0.13 0.06 0.08 -0.04 1.64 1.61 2j17B1 LEU 170 HG 0.00 0.01 -0.03 -0.04 1.64 1.58 2j17B1 LEU 170 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 2j17B1 LEU 170 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2j17B1 LYS 171 H -0.27 0.58 -0.03 -0.55 8.42 8.15 2j17B1 LYS 171 HA -0.16 0.20 0.33 -0.75 4.32 3.93 2j17B1 LYS 171 HB2 -0.44 0.17 0.19 -0.04 1.87 1.75 2j17B1 LYS 171 HB3 -0.14 -0.01 -0.06 -0.04 1.79 1.55 2j17B1 LYS 171 HG2 -0.48 -0.02 0.05 -0.04 1.46 0.97 2j17B1 LYS 171 HG3 -0.32 -0.09 -0.01 -0.04 1.46 1.00 2j17B1 LYS 171 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.54 2j17B1 LYS 171 HD3 -0.07 -0.01 0.08 -0.04 1.68 1.64 2j17B1 LYS 171 HE2 -0.00 0.10 0.03 -0.04 2.99 3.08 2j17B1 LYS 171 HE3 0.11 -0.11 0.02 -0.04 2.99 2.97 2j17B1 SER 172 H -0.06 0.45 -0.37 -0.55 8.46 7.93 2j17B1 SER 172 HA -0.02 -0.03 0.30 -0.75 4.49 3.99 2j17B1 SER 172 HB2 -0.00 -0.10 0.09 -0.04 3.95 3.90 2j17B1 SER 172 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2j17B1 ARG 173 H -0.02 0.40 -0.46 -0.55 8.46 7.82 2j17B1 ARG 173 HA 0.00 0.13 0.95 -0.75 4.34 4.67 2j17B1 ARG 173 HB2 -0.00 0.07 0.18 -0.04 1.90 2.10 2j17B1 ARG 173 HB3 0.01 -0.02 0.05 -0.04 1.80 1.79 2j17B1 ARG 173 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 2j17B1 ARG 173 HG3 0.00 -0.00 -0.23 -0.04 1.67 1.39 2j17B1 ARG 173 HD2 -0.00 0.09 0.04 -0.04 3.22 3.31 2j17B1 ARG 173 HD3 -0.01 0.11 0.03 -0.04 3.22 3.31 2j17B1 ALA 174 H -0.01 0.73 0.18 -0.55 8.40 8.76 2j17B1 ALA 174 HA 0.05 0.12 0.98 -0.75 4.34 4.74 2j17B1 ALA 174 HB3 0.10 -0.02 0.06 -0.04 1.41 1.51 2j17B1 ASP 175 H -0.01 0.20 0.07 -0.55 8.40 8.11 2j17B1 ASP 175 HA -0.03 0.23 0.34 -0.75 4.63 4.42 2j17B1 ASP 175 HB2 -0.01 0.05 0.06 -0.04 2.71 2.77 2j17B1 ASP 175 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.59 2j17B1 LYS 176 H -0.05 0.04 -0.15 -0.55 8.42 7.70 2j17B1 LYS 176 HA -0.02 0.17 0.59 -0.75 4.32 4.30 2j17B1 LYS 176 HB2 -0.17 -0.00 0.02 -0.04 1.87 1.67 2j17B1 LYS 176 HB3 -0.08 -0.03 0.10 -0.04 1.79 1.74 2j17B1 LYS 176 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.35 2j17B1 LYS 176 HG3 -0.12 -0.04 0.03 -0.04 1.46 1.29 2j17B1 LYS 176 HD2 -0.24 0.19 0.11 -0.04 1.69 1.71 2j17B1 LYS 176 HD3 -0.12 -0.07 0.05 -0.04 1.68 1.51 2j17B1 LYS 176 HE2 -0.07 0.00 0.07 -0.04 2.99 2.95 2j17B1 LYS 176 HE3 -0.06 -0.05 0.03 -0.04 2.99 2.87 2j17B1 ILE 177 H 0.00 0.25 -0.39 -0.55 8.25 7.57 2j17B1 ILE 177 HA 0.07 -0.03 0.38 -0.75 4.18 3.84 2j17B1 ILE 177 HB 0.07 -0.06 0.08 -0.04 1.89 1.94 2j17B1 ILE 177 HG12 -0.06 0.42 0.08 -0.04 1.49 1.89 2j17B1 ILE 177 HG13 -0.03 -0.00 -0.02 -0.04 1.21 1.11 2j17B1 ILE 177 HG23 0.09 -0.02 0.00 -0.04 0.93 0.96 2j17B1 ILE 177 HD13 -0.16 -0.04 -0.04 -0.04 0.88 0.60 2j17B1 ASN 178 H 0.09 0.32 0.07 -0.55 8.53 8.47 2j17B1 ASN 178 HA 0.12 0.16 0.60 -0.75 4.76 4.88 2j17B1 ASN 178 HB2 0.05 0.23 -0.34 -0.04 2.88 2.77 2j17B1 ASN 178 HB3 0.05 -0.13 0.07 -0.04 2.79 2.73 2j17B1 ASN 178 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 2j17B1 ASN 178 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.64 2j17B1 PRO 179 HA 0.08 -0.18 0.53 -0.51 4.44 4.36 2j17B1 PRO 179 HB2 0.03 0.05 -0.01 -0.04 2.28 2.32 2j17B1 PRO 179 HB3 0.07 -0.04 0.05 -0.04 2.02 2.06 2j17B1 PRO 179 HG2 0.23 0.07 0.00 -0.04 2.03 2.29 2j17B1 PRO 179 HG3 0.14 -0.01 0.03 -0.04 2.03 2.15 2j17B1 PRO 179 HD2 0.23 0.15 0.08 -0.04 3.68 4.10 2j17B1 PRO 179 HD3 0.19 0.16 -0.07 -0.04 3.65 3.89 2j17B1 SER 180 H 0.06 -0.05 0.20 -0.55 8.46 8.13 2j17B1 SER 180 HA -0.03 0.23 0.54 -0.75 4.49 4.47 2j17B1 SER 180 HB2 -0.03 0.04 0.20 -0.04 3.95 4.11 2j17B1 SER 180 HB3 0.04 0.04 0.20 -0.04 3.93 4.17 2j17B1 ILE 181 H -0.10 0.19 0.19 -0.55 8.25 7.98 2j17B1 ILE 181 HA -0.32 0.16 0.33 -0.75 4.18 3.60 2j17B1 ILE 181 HB -0.14 -0.02 0.12 -0.04 1.89 1.81 2j17B1 ILE 181 HG12 -0.10 0.07 0.05 -0.04 1.49 1.46 2j17B1 ILE 181 HG13 -0.15 0.08 0.05 -0.04 1.21 1.15 2j17B1 ILE 181 HG23 -0.60 0.02 -0.02 -0.04 0.93 0.29 2j17B1 ILE 181 HD13 -0.06 -0.01 0.12 -0.04 0.88 0.88 2j17B1 GLY 182 H -0.07 0.12 0.01 -0.55 8.43 7.94 2j17B1 GLY 182 HA2 0.12 0.11 0.42 -0.51 4.01 4.15 2j17B1 GLY 182 HA3 0.02 0.11 0.32 -0.51 4.01 3.94 2j17B1 LEU 183 H -0.05 0.08 -0.33 -0.55 8.37 7.53 2j17B1 LEU 183 HA -0.08 0.05 0.51 -0.75 4.35 4.08 2j17B1 LEU 183 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 2j17B1 LEU 183 HB3 -0.03 0.04 -0.08 -0.04 1.64 1.53 2j17B1 LEU 183 HG -0.13 0.01 0.02 -0.04 1.64 1.50 2j17B1 LEU 183 HD13 -0.09 0.03 -0.00 -0.04 0.93 0.83 2j17B1 LEU 183 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.85 2j17B1 ILE 184 H -0.17 0.33 -0.22 -0.55 8.25 7.64 2j17B1 ILE 184 HA -0.06 0.05 0.53 -0.75 4.18 3.95 2j17B1 ILE 184 HB -0.40 0.08 0.16 -0.04 1.89 1.69 2j17B1 ILE 184 HG12 -0.12 0.17 -0.13 -0.04 1.49 1.37 2j17B1 ILE 184 HG13 -0.18 0.02 -0.11 -0.04 1.21 0.90 2j17B1 ILE 184 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.61 2j17B1 ILE 184 HD13 -0.08 -0.00 -0.04 -0.04 0.88 0.71 2j17B1 PHE 185 H -0.33 0.60 -0.03 -0.55 8.34 8.03 2j17B1 PHE 185 HA -0.01 0.04 0.46 -0.75 4.62 4.36 2j17B1 PHE 185 HB2 -0.02 0.13 0.15 -0.04 3.15 3.37 2j17B1 PHE 185 HB3 -0.02 -0.02 0.03 -0.04 3.06 3.01 2j17B1 PHE 185 HD2 -0.02 -0.03 -0.02 -0.04 7.28 7.18 2j17B1 PHE 185 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.26 2j17B1 PHE 185 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 2j17B1 GLN 186 H 0.07 0.45 -0.18 -0.55 8.47 8.26 2j17B1 GLN 186 HA 0.03 0.00 0.50 -0.75 4.36 4.13 2j17B1 GLN 186 HB2 -0.07 0.13 0.26 -0.04 2.15 2.43 2j17B1 GLN 186 HB3 -0.12 -0.10 0.00 -0.04 2.02 1.77 2j17B1 GLN 186 HG2 -0.03 0.27 0.10 -0.04 2.40 2.69 2j17B1 GLN 186 HG3 -0.16 -0.02 0.08 -0.04 2.39 2.25 2j17B1 GLN 186 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 2j17B1 GLN 186 HE22 0.01 0.08 -0.01 -0.04 7.69 7.72 2j17B1 LEU 187 H 0.02 0.67 -0.10 -0.55 8.37 8.41 2j17B1 LEU 187 HA 0.14 -0.02 0.39 -0.75 4.35 4.11 2j17B1 LEU 187 HB2 0.05 0.15 0.19 -0.04 1.64 1.99 2j17B1 LEU 187 HB3 0.12 -0.06 0.01 -0.04 1.64 1.68 2j17B1 LEU 187 HG 0.01 0.03 0.06 -0.04 1.64 1.70 2j17B1 LEU 187 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.91 2j17B1 LEU 187 HD23 0.09 0.02 -0.02 -0.04 0.89 0.95 2j17B1 MET 188 H 0.10 0.37 -0.47 -0.55 8.47 7.93 2j17B1 MET 188 HA 0.08 -0.02 0.47 -0.75 4.52 4.29 2j17B1 MET 188 HB2 0.14 0.23 0.22 -0.04 2.15 2.69 2j17B1 MET 188 HB3 0.08 -0.05 0.04 -0.04 2.03 2.06 2j17B1 MET 188 HG2 0.07 -0.08 0.01 -0.04 2.63 2.60 2j17B1 MET 188 HG3 0.12 0.28 -0.01 -0.04 2.56 2.91 2j17B1 MET 188 HE3 0.05 -0.01 -0.00 -0.04 2.10 2.10 2j17B1 GLU 189 H 0.10 0.48 -0.04 -0.55 8.60 8.59 2j17B1 GLU 189 HA 0.05 0.04 0.56 -0.75 4.29 4.19 2j17B1 GLU 189 HB2 0.10 0.14 0.17 -0.04 2.09 2.45 2j17B1 GLU 189 HB3 0.08 -0.02 0.01 -0.04 1.99 2.02 2j17B1 GLU 189 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 2j17B1 GLU 189 HG3 0.05 0.11 0.10 -0.04 2.34 2.56 2j17B1 TRP 190 H 0.27 0.33 -0.20 -0.55 7.97 7.83 2j17B1 TRP 190 HA -0.01 0.05 0.47 -0.75 4.62 4.38 2j17B1 TRP 190 HB2 -0.00 -0.06 0.09 -0.04 3.23 3.21 2j17B1 TRP 190 HB3 0.00 0.18 0.14 -0.04 3.23 3.52 2j17B1 TRP 190 HD1 0.02 -0.03 -0.04 -0.04 7.22 7.12 2j17B1 TRP 190 HE1 0.03 0.44 0.10 -0.04 10.20 10.74 2j17B1 TRP 190 HE3 -0.00 -0.02 0.04 -0.04 7.59 7.57 2j17B1 TRP 190 HZ2 0.03 0.04 -0.04 -0.04 7.44 7.42 2j17B1 TRP 190 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.09 2j17B1 TRP 190 HH2 0.01 0.01 -0.07 -0.04 7.19 7.10 2j17B1 GLU 191 H 0.09 0.34 -0.24 -0.55 8.60 8.24 2j17B1 GLU 191 HA -0.20 0.09 0.51 -0.75 4.29 3.94 2j17B1 GLU 191 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 2j17B1 GLU 191 HB3 -0.00 0.14 0.18 -0.04 1.99 2.27 2j17B1 GLU 191 HG2 -0.05 0.06 -0.10 -0.04 2.34 2.21 2j17B1 GLU 191 HG3 -0.07 0.07 0.10 -0.04 2.34 2.40 2j17B1 VAL 192 H -0.01 0.40 -0.06 -0.55 8.24 8.02 2j17B1 VAL 192 HA -0.05 0.01 0.44 -0.75 4.13 3.77 2j17B1 VAL 192 HB 0.00 0.12 0.25 -0.04 2.12 2.45 2j17B1 VAL 192 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2j17B1 VAL 192 HG23 -0.01 0.02 0.08 -0.04 0.95 0.99 2j17B1 ALA 193 H -0.06 0.49 -0.21 -0.55 8.40 8.08 2j17B1 ALA 193 HA -0.07 0.00 0.40 -0.75 4.34 3.92 2j17B1 ALA 193 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 2j17B1 LEU 194 H -0.42 0.40 -0.16 -0.55 8.37 7.64 2j17B1 LEU 194 HA -0.40 0.02 0.40 -0.75 4.35 3.62 2j17B1 LEU 194 HB2 -0.39 0.02 0.18 -0.04 1.64 1.41 2j17B1 LEU 194 HB3 -0.35 0.01 0.02 -0.04 1.64 1.27 2j17B1 LEU 194 HG -1.44 0.22 0.08 -0.04 1.64 0.46 2j17B1 LEU 194 HD13 -0.50 -0.01 -0.18 -0.04 0.93 0.19 2j17B1 LEU 194 HD23 -0.90 -0.02 -0.01 -0.04 0.89 -0.09 2j17B1 ASN 195 H -0.17 0.37 -0.16 -0.55 8.53 8.03 2j17B1 ASN 195 HA -0.11 0.02 0.43 -0.75 4.76 4.35 2j17B1 ASN 195 HB2 -0.08 0.02 0.11 -0.04 2.88 2.89 2j17B1 ASN 195 HB3 -0.06 -0.09 0.04 -0.04 2.79 2.64 2j17B1 ASN 195 HD21 -0.06 -0.14 -0.03 -0.04 7.03 6.76 2j17B1 ASN 195 HD22 -0.06 -0.06 -0.07 -0.04 7.74 7.51 2j17B1 ALA 196 H -0.10 0.25 -0.29 -0.55 8.40 7.72 2j17B1 ALA 196 HA -0.05 -0.09 0.36 -0.75 4.34 3.81 2j17B1 ALA 196 HB3 -0.05 -0.05 0.08 -0.04 1.41 1.35