============================================================================= 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 4 0.840 53.388 41.901 47.326 -99.200 -91.000 TYR 17 0.840 48.998 45.213 56.991 -99.200 -91.000 TYR 19 0.840 55.492 39.318 52.501 -99.200 -91.000 PHE 30 1.000 50.512 40.780 59.362 -99.200 -91.000 TYR 52 0.840 48.943 29.753 59.612 -99.200 -91.000 HIS 53 0.900 41.314 31.331 60.359 -99.200 -91.000 HIS 54 0.900 47.853 25.978 54.498 -99.200 -91.000 TYR 55 0.840 39.754 28.095 54.335 -99.200 -91.000 TRP 57 1.040 41.511 28.391 48.138 -99.200 -91.000 TRP6 57 1.020 40.981 30.691 48.064 -99.200 -91.000 HIS 59 0.900 48.173 28.965 40.869 -99.200 -91.000 HIS 75 0.900 31.724 42.209 58.744 -99.200 -91.000 HIS 87 0.900 50.799 33.398 53.594 -99.200 -91.000 TYR 102 0.840 36.707 42.675 53.424 -99.200 -91.000 TYR 106 0.840 31.695 40.990 54.644 -99.200 -91.000 HIS 107 0.900 35.629 47.811 51.064 -99.200 -91.000 HIS 113 0.900 33.030 49.927 39.388 -99.200 -91.000 TYR 115 0.840 42.052 43.406 38.060 -99.200 -91.000 PHE 133 1.000 35.941 31.888 33.212 -99.200 -91.000 TRP 138 1.040 32.391 36.530 46.450 -99.200 -91.000 TRP6 138 1.020 31.187 35.411 48.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j17A1 CYS 47 HA 0.01 -0.05 0.01 -0.75 4.58 3.80 2j17A1 CYS 47 HB2 0.02 -0.03 -0.01 -0.04 2.97 2.92 2j17A1 CYS 47 HB3 0.01 0.08 0.01 -0.04 2.97 3.03 2j17A1 ARG 54 HA 0.00 -0.02 0.17 -0.75 4.34 3.74 2j17A1 ARG 54 HB2 0.04 -0.03 -0.11 -0.04 1.90 1.76 2j17A1 ARG 54 HB3 0.05 0.00 -0.08 -0.04 1.80 1.73 2j17A1 ILE 55 H -0.05 0.25 0.04 -0.55 8.25 7.94 2j17A1 ILE 55 HA -0.17 0.00 0.40 -0.75 4.18 3.66 2j17A1 ILE 55 HB -0.09 0.10 0.35 -0.04 1.89 2.20 2j17A1 ILE 55 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.33 2j17A1 ILE 55 HG13 -0.05 -0.04 -0.80 -0.04 1.21 0.28 2j17A1 ILE 55 HG23 -0.51 0.01 -0.10 -0.04 0.93 0.29 2j17A1 ILE 55 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.62 2j17A1 TYR 56 H 0.07 0.36 -0.38 -0.55 8.29 7.78 2j17A1 TYR 56 HA 0.10 0.22 0.81 -0.75 4.56 4.94 2j17A1 TYR 56 HB2 0.24 -0.09 0.09 -0.04 3.06 3.26 2j17A1 TYR 56 HB3 0.32 0.26 0.05 -0.04 2.98 3.57 2j17A1 TYR 56 HD2 0.03 -0.03 -0.02 -0.04 7.15 7.09 2j17A1 TYR 56 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 2j17A1 PRO 57 HA 0.10 0.10 0.26 -0.51 4.44 4.39 2j17A1 PRO 57 HB2 0.05 0.04 -0.03 -0.04 2.28 2.29 2j17A1 PRO 57 HB3 0.04 0.05 0.01 -0.04 2.02 2.08 2j17A1 PRO 57 HG2 0.05 0.04 -0.01 -0.04 2.03 2.08 2j17A1 PRO 57 HG3 0.02 0.05 -0.01 -0.04 2.03 2.05 2j17A1 PRO 57 HD2 0.11 0.12 0.08 -0.04 3.68 3.95 2j17A1 PRO 57 HD3 0.01 0.26 -0.38 -0.04 3.65 3.50 2j17A1 LYS 58 H 0.14 0.15 -0.23 -0.55 8.42 7.93 2j17A1 LYS 58 HA 0.06 0.16 0.75 -0.75 4.32 4.54 2j17A1 LYS 58 HB2 0.08 0.02 0.02 -0.04 1.87 1.95 2j17A1 LYS 58 HB3 0.05 0.02 0.13 -0.04 1.79 1.95 2j17A1 GLY 59 H 0.20 0.22 -0.50 -0.55 8.43 7.80 2j17A1 GLY 59 HA2 -0.05 0.01 0.21 -0.51 4.01 3.67 2j17A1 GLY 59 HA3 -0.10 0.14 0.49 -0.51 4.01 4.03 2j17A1 PRO 60 HA -0.21 0.10 0.36 -0.51 4.44 4.18 2j17A1 PRO 60 HB2 0.19 0.04 0.04 -0.04 2.28 2.50 2j17A1 PRO 60 HB3 -0.03 -0.03 -0.12 -0.04 2.02 1.80 2j17A1 PRO 60 HG2 -0.04 0.11 0.01 -0.04 2.03 2.07 2j17A1 PRO 60 HG3 -0.73 -0.01 -0.04 -0.04 2.03 1.21 2j17A1 PRO 60 HD2 -0.23 0.16 0.16 -0.04 3.68 3.73 2j17A1 PRO 60 HD3 -0.90 0.04 0.13 -0.04 3.65 2.88 2j17A1 LEU 61 H -0.09 0.42 0.34 -0.55 8.37 8.50 2j17A1 LEU 61 HA 0.05 0.08 0.52 -0.75 4.35 4.24 2j17A1 LEU 61 HB2 0.17 0.01 0.13 -0.04 1.64 1.90 2j17A1 LEU 61 HB3 -0.03 -0.03 0.23 -0.04 1.64 1.77 2j17A1 LEU 61 HG 0.01 0.12 -0.34 -0.04 1.64 1.39 2j17A1 LEU 61 HD13 0.07 -0.00 0.05 -0.04 0.93 1.00 2j17A1 LEU 61 HD23 0.21 0.05 0.07 -0.04 0.89 1.17 2j17A1 LEU 62 H -0.12 0.16 0.17 -0.55 8.37 8.03 2j17A1 LEU 62 HA -0.85 0.08 0.54 -0.75 4.35 3.37 2j17A1 LEU 62 HB2 -0.56 0.02 0.07 -0.04 1.64 1.12 2j17A1 LEU 62 HB3 -0.19 -0.02 0.12 -0.04 1.64 1.51 2j17A1 LEU 62 HG -0.25 -0.00 -0.37 -0.04 1.64 0.97 2j17A1 LEU 62 HD13 -0.39 0.02 -0.05 -0.04 0.93 0.47 2j17A1 LEU 62 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 2j17A1 VAL 63 H -0.24 0.57 0.39 -0.55 8.24 8.42 2j17A1 VAL 63 HA -0.07 0.23 0.89 -0.75 4.13 4.43 2j17A1 VAL 63 HB -0.04 -0.06 -0.03 -0.04 2.12 1.94 2j17A1 VAL 63 HG13 -0.03 0.04 -0.20 -0.04 0.97 0.74 2j17A1 VAL 63 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.71 2j17A1 LEU 64 H -0.12 0.27 0.21 -0.55 8.37 8.17 2j17A1 LEU 64 HA -0.01 0.30 0.88 -0.75 4.35 4.77 2j17A1 LEU 64 HB2 -0.03 -0.08 0.04 -0.04 1.64 1.53 2j17A1 LEU 64 HB3 0.08 -0.01 0.03 -0.04 1.64 1.69 2j17A1 LEU 64 HG -0.04 -0.06 -0.37 -0.04 1.64 1.13 2j17A1 LEU 64 HD13 0.05 -0.00 -0.11 -0.04 0.93 0.83 2j17A1 LEU 64 HD23 -0.06 0.06 -0.04 -0.04 0.89 0.80 2j17A1 PRO 65 HA -0.00 0.09 0.40 -0.51 4.44 4.41 2j17A1 PRO 65 HB2 0.05 0.06 -0.03 -0.04 2.28 2.32 2j17A1 PRO 65 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 2j17A1 PRO 65 HG2 0.12 0.04 0.07 -0.04 2.03 2.22 2j17A1 PRO 65 HG3 0.07 0.06 0.07 -0.04 2.03 2.20 2j17A1 PRO 65 HD2 0.09 0.10 0.22 -0.04 3.68 4.06 2j17A1 PRO 65 HD3 0.03 0.20 0.12 -0.04 3.65 3.96 2j17A1 GLU 66 H 0.07 0.05 -0.44 -0.55 8.60 7.73 2j17A1 GLU 66 HA 0.04 0.14 0.33 -0.75 4.29 4.05 2j17A1 GLU 66 HB2 0.03 -0.04 0.00 -0.04 2.09 2.04 2j17A1 GLU 66 HB3 0.04 0.08 0.14 -0.04 1.99 2.20 2j17A1 GLU 66 HG2 0.15 0.05 -0.01 -0.04 2.34 2.48 2j17A1 GLU 66 HG3 0.09 -0.00 -0.04 -0.04 2.34 2.35 2j17A1 LYS 67 H 0.01 0.36 -0.81 -0.55 8.42 7.42 2j17A1 LYS 67 HA 0.06 0.01 0.25 -0.75 4.32 3.89 2j17A1 LYS 67 HB2 0.14 0.13 0.32 -0.04 1.87 2.42 2j17A1 LYS 67 HB3 0.29 -0.08 0.15 -0.04 1.79 2.10 2j17A1 LYS 67 HG2 0.07 0.01 -0.04 -0.04 1.46 1.46 2j17A1 LYS 67 HG3 0.05 0.03 -0.46 -0.04 1.46 1.04 2j17A1 LYS 67 HD2 0.05 -0.07 -0.19 -0.04 1.69 1.45 2j17A1 LYS 67 HD3 0.05 -0.07 -0.04 -0.04 1.68 1.58 2j17A1 LYS 67 HE2 0.02 0.04 -0.23 -0.04 2.99 2.78 2j17A1 LYS 67 HE3 0.01 0.08 -0.02 -0.04 2.99 3.02 2j17A1 ILE 68 H -0.06 0.17 -0.16 -0.55 8.25 7.66 2j17A1 ILE 68 HA 0.08 0.28 1.01 -0.75 4.18 4.79 2j17A1 ILE 68 HB -0.09 -0.14 0.06 -0.04 1.89 1.68 2j17A1 ILE 68 HG12 -0.18 0.03 -0.07 -0.04 1.49 1.22 2j17A1 ILE 68 HG13 -0.09 0.13 -0.33 -0.04 1.21 0.88 2j17A1 ILE 68 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2j17A1 ILE 68 HD13 -0.49 -0.02 -0.10 -0.04 0.88 0.23 2j17A1 TYR 69 H 0.19 0.53 0.32 -0.55 8.29 8.79 2j17A1 TYR 69 HA -0.02 0.23 0.81 -0.75 4.56 4.83 2j17A1 TYR 69 HB2 -0.04 0.07 0.10 -0.04 3.06 3.15 2j17A1 TYR 69 HB3 -0.04 -0.07 -0.17 -0.04 2.98 2.66 2j17A1 TYR 69 HD2 0.10 0.20 -0.39 -0.04 7.15 7.02 2j17A1 TYR 69 HE2 0.03 0.03 -0.07 -0.04 6.85 6.79 2j17A1 LEU 70 H -0.00 0.44 0.13 -0.55 8.37 8.39 2j17A1 LEU 70 HA -0.05 0.34 0.93 -0.75 4.35 4.81 2j17A1 LEU 70 HB2 -0.05 0.00 -0.13 -0.04 1.64 1.43 2j17A1 LEU 70 HB3 -0.10 0.09 0.10 -0.04 1.64 1.69 2j17A1 LEU 70 HG -0.17 -0.01 -0.23 -0.04 1.64 1.19 2j17A1 LEU 70 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 2j17A1 LEU 70 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2j17A1 TYR 71 H -0.02 0.36 0.28 -0.55 8.29 8.36 2j17A1 TYR 71 HA -0.59 0.13 0.67 -0.75 4.56 4.02 2j17A1 TYR 71 HB2 -0.15 -0.05 -0.39 -0.04 3.06 2.43 2j17A1 TYR 71 HB3 -0.11 0.11 -0.16 -0.04 2.98 2.78 2j17A1 TYR 71 HD2 -0.19 0.06 -0.15 -0.04 7.15 6.82 2j17A1 TYR 71 HE2 0.06 0.04 -0.12 -0.04 6.85 6.79 2j17A1 SER 72 H -0.48 0.19 -0.08 -0.55 8.46 7.54 2j17A1 SER 72 HA -0.02 -0.30 0.05 -0.75 4.49 3.48 2j17A1 SER 72 HB2 -0.11 0.17 0.16 -0.04 3.95 4.12 2j17A1 SER 72 HB3 -0.00 0.04 -0.15 -0.04 3.93 3.77 2j17A1 GLU 73 H -0.08 0.33 0.11 -0.55 8.60 8.41 2j17A1 GLU 73 HA 0.01 0.15 0.45 -0.75 4.29 4.15 2j17A1 GLU 73 HB2 0.03 -0.10 0.25 -0.04 2.09 2.23 2j17A1 GLU 73 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 2j17A1 GLU 73 HG2 -0.01 0.24 -0.02 -0.04 2.34 2.51 2j17A1 GLU 73 HG3 0.08 -0.10 0.03 -0.04 2.34 2.31 2j17A1 PRO 74 HA 0.14 0.09 0.53 -0.51 4.44 4.69 2j17A1 PRO 74 HB2 -0.04 0.21 -0.07 -0.04 2.28 2.34 2j17A1 PRO 74 HB3 -0.03 0.04 -0.07 -0.04 2.02 1.91 2j17A1 PRO 74 HG2 -0.17 -0.01 -0.16 -0.04 2.03 1.66 2j17A1 PRO 74 HG3 -0.56 0.03 -0.09 -0.04 2.03 1.38 2j17A1 PRO 74 HD2 -0.26 0.03 0.11 -0.04 3.68 3.52 2j17A1 PRO 74 HD3 -1.12 0.19 0.13 -0.04 3.65 2.81 2j17A1 THR 75 H 0.06 0.09 0.12 -0.55 8.28 8.00 2j17A1 THR 75 HA 0.00 0.21 0.76 -0.75 4.39 4.61 2j17A1 THR 75 HB 0.01 -0.07 0.14 -0.04 4.32 4.35 2j17A1 THR 75 HG23 0.03 0.04 0.01 -0.04 1.22 1.26 2j17A1 VAL 76 H -0.01 0.16 0.08 -0.55 8.24 7.92 2j17A1 VAL 76 HA -0.02 0.14 0.33 -0.75 4.13 3.82 2j17A1 VAL 76 HB -0.03 0.00 0.10 -0.04 2.12 2.15 2j17A1 VAL 76 HG13 -0.01 0.00 0.06 -0.04 0.97 0.98 2j17A1 VAL 76 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.83 2j17A1 LYS 77 H -0.00 0.05 -0.11 -0.55 8.42 7.80 2j17A1 LYS 77 HA -0.01 0.13 0.28 -0.75 4.32 3.97 2j17A1 LYS 77 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.81 2j17A1 LYS 77 HB3 -0.01 0.07 0.02 -0.04 1.79 1.83 2j17A1 LYS 77 HG2 -0.01 -0.10 0.06 -0.04 1.46 1.37 2j17A1 LYS 77 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2j17A1 LYS 77 HD2 -0.01 0.04 0.01 -0.04 1.69 1.68 2j17A1 LYS 77 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.66 2j17A1 LYS 77 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2j17A1 LYS 77 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2j17A1 GLU 78 H 0.01 0.00 -0.34 -0.55 8.60 7.73 2j17A1 GLU 78 HA -0.00 0.09 0.40 -0.75 4.29 4.03 2j17A1 GLU 78 HB2 0.04 0.05 0.06 -0.04 2.09 2.20 2j17A1 GLU 78 HB3 -0.00 0.06 -0.00 -0.04 1.99 2.00 2j17A1 GLU 78 HG2 -0.00 0.07 0.01 -0.04 2.34 2.39 2j17A1 GLU 78 HG3 0.03 -0.11 0.02 -0.04 2.34 2.24 2j17A1 LEU 79 H 0.03 0.35 -0.44 -0.55 8.37 7.77 2j17A1 LEU 79 HA 0.19 0.03 0.43 -0.75 4.35 4.25 2j17A1 LEU 79 HB2 0.03 0.22 0.09 -0.04 1.64 1.94 2j17A1 LEU 79 HB3 0.08 0.03 -0.12 -0.04 1.64 1.59 2j17A1 LEU 79 HG 0.13 -0.01 -0.09 -0.04 1.64 1.63 2j17A1 LEU 79 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.65 2j17A1 LEU 79 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 2j17A1 LEU 80 H 0.02 0.33 -0.37 -0.55 8.37 7.80 2j17A1 LEU 80 HA 0.01 0.02 0.09 -0.75 4.35 3.72 2j17A1 LEU 80 HB2 -0.04 0.09 0.13 -0.04 1.64 1.78 2j17A1 LEU 80 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.48 2j17A1 LEU 80 HG -0.01 0.03 0.12 -0.04 1.64 1.74 2j17A1 LEU 80 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.85 2j17A1 LEU 80 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 2j17A1 PRO 81 HA -0.19 0.04 0.40 -0.51 4.44 4.18 2j17A1 PRO 81 HB2 -0.69 0.01 -0.07 -0.04 2.28 1.49 2j17A1 PRO 81 HB3 -0.30 -0.04 0.07 -0.04 2.02 1.72 2j17A1 PRO 81 HG2 -0.62 0.09 -0.06 -0.04 2.03 1.40 2j17A1 PRO 81 HG3 -0.28 -0.03 0.01 -0.04 2.03 1.69 2j17A1 PRO 81 HD2 -0.08 0.15 -0.26 -0.04 3.68 3.44 2j17A1 PRO 81 HD3 -0.12 0.04 0.06 -0.04 3.65 3.59 2j17A1 PHE 82 H -0.01 0.36 -0.54 -0.55 8.34 7.60 2j17A1 PHE 82 HA -0.11 0.02 0.52 -0.75 4.62 4.30 2j17A1 PHE 82 HB2 -0.06 0.07 -0.09 -0.04 3.15 3.03 2j17A1 PHE 82 HB3 -0.08 0.09 -0.08 -0.04 3.06 2.95 2j17A1 PHE 82 HD2 -0.18 0.07 -0.32 -0.04 7.28 6.82 2j17A1 PHE 82 HE2 -0.71 0.10 -0.14 -0.04 7.38 6.60 2j17A1 PHE 82 HZ -0.43 -0.03 -0.11 -0.04 7.32 6.71 2j17A1 ASP 83 H 0.07 0.38 0.37 -0.55 8.40 8.67 2j17A1 ASP 83 HA 0.03 0.19 0.78 -0.75 4.63 4.88 2j17A1 ASP 83 HB2 0.03 -0.02 0.24 -0.04 2.71 2.92 2j17A1 ASP 83 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 2j17A1 VAL 84 H 0.08 0.40 0.22 -0.55 8.24 8.39 2j17A1 VAL 84 HA 0.05 0.25 0.97 -0.75 4.13 4.64 2j17A1 VAL 84 HB 0.04 -0.04 0.05 -0.04 2.12 2.12 2j17A1 VAL 84 HG13 0.12 0.00 -0.14 -0.04 0.97 0.91 2j17A1 VAL 84 HG23 0.05 0.00 -0.10 -0.04 0.95 0.87 2j17A1 VAL 85 H 0.00 0.62 0.19 -0.55 8.24 8.50 2j17A1 VAL 85 HA -0.11 0.21 0.97 -0.75 4.13 4.44 2j17A1 VAL 85 HB 0.00 -0.04 0.00 -0.04 2.12 2.04 2j17A1 VAL 85 HG13 -0.09 -0.03 -0.22 -0.04 0.97 0.59 2j17A1 VAL 85 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.65 2j17A1 ILE 86 H -0.14 0.76 0.33 -0.55 8.25 8.65 2j17A1 ILE 86 HA -0.16 0.18 1.06 -0.75 4.18 4.51 2j17A1 ILE 86 HB -0.20 -0.02 0.15 -0.04 1.89 1.78 2j17A1 ILE 86 HG12 -0.09 0.01 -0.13 -0.04 1.49 1.25 2j17A1 ILE 86 HG13 -0.05 -0.00 -0.29 -0.04 1.21 0.82 2j17A1 ILE 86 HG23 -0.33 -0.03 -0.19 -0.04 0.93 0.33 2j17A1 ILE 86 HD13 -0.18 -0.00 -0.12 -0.04 0.88 0.54 2j17A1 ASN 87 H -0.31 0.84 0.33 -0.55 8.53 8.84 2j17A1 ASN 87 HA -0.80 0.23 0.84 -0.75 4.76 4.28 2j17A1 ASN 87 HB2 -0.29 0.04 0.01 -0.04 2.88 2.60 2j17A1 ASN 87 HB3 -0.38 0.02 0.34 -0.04 2.79 2.73 2j17A1 ASN 87 HD21 -0.33 0.32 -0.18 -0.04 7.03 6.80 2j17A1 ASN 87 HD22 -0.18 -0.10 -0.03 -0.04 7.74 7.39 2j17A1 VAL 88 H -0.42 0.59 0.25 -0.55 8.24 8.11 2j17A1 VAL 88 HA -0.46 0.34 1.01 -0.75 4.13 4.26 2j17A1 VAL 88 HB -0.77 -0.10 0.17 -0.04 2.12 1.37 2j17A1 VAL 88 HG13 -1.14 0.01 -0.15 -0.04 0.97 -0.35 2j17A1 VAL 88 HG23 -0.24 0.01 -0.15 -0.04 0.95 0.53 2j17A1 ALA 89 H -0.06 0.33 -0.36 -0.55 8.40 7.77 2j17A1 ALA 89 HA 0.05 0.21 0.95 -0.75 4.34 4.80 2j17A1 ALA 89 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.31 2j17A1 GLU 90 H 0.08 0.58 0.00 -0.55 8.60 8.71 2j17A1 GLU 90 HA 0.05 0.04 0.26 -0.75 4.29 3.88 2j17A1 GLU 90 HB2 0.05 0.21 -0.31 -0.04 2.09 2.00 2j17A1 GLU 90 HB3 0.06 -0.09 -0.00 -0.04 1.99 1.91 2j17A1 GLU 90 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 2j17A1 GLU 90 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 2j17A1 GLU 91 H 0.08 0.01 -0.14 -0.55 8.60 8.00 2j17A1 GLU 91 HA 0.07 0.13 0.24 -0.75 4.29 3.98 2j17A1 GLU 91 HB2 0.06 0.06 0.09 -0.04 2.09 2.25 2j17A1 GLU 91 HB3 0.06 -0.04 0.07 -0.04 1.99 2.04 2j17A1 GLU 91 HG2 0.07 0.06 -0.26 -0.04 2.34 2.17 2j17A1 GLU 91 HG3 0.07 0.05 -0.04 -0.04 2.34 2.37 2j17A1 ALA 92 H 0.11 0.24 -0.70 -0.55 8.40 7.50 2j17A1 ALA 92 HA 0.06 0.03 0.52 -0.75 4.34 4.20 2j17A1 ALA 92 HB3 0.08 -0.00 -0.08 -0.04 1.41 1.38 2j17A1 ASN 93 H 0.04 0.09 0.15 -0.55 8.53 8.26 2j17A1 ASN 93 HA 0.04 -0.01 0.23 -0.75 4.76 4.27 2j17A1 ASN 93 HB2 0.01 0.01 0.02 -0.04 2.88 2.88 2j17A1 ASN 93 HB3 -0.00 0.02 -0.09 -0.04 2.79 2.68 2j17A1 ASN 93 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 2j17A1 ASN 93 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2j17A1 ASP 94 H 0.04 0.10 0.11 -0.55 8.40 8.11 2j17A1 ASP 94 HA -0.03 0.12 0.71 -0.75 4.63 4.68 2j17A1 ASP 94 HB2 0.26 0.08 0.11 -0.04 2.71 3.13 2j17A1 ASP 94 HB3 0.07 -0.02 0.19 -0.04 2.70 2.91 2j17A1 LEU 95 H -0.23 0.27 0.09 -0.55 8.37 7.95 2j17A1 LEU 95 HA -0.18 0.14 0.57 -0.75 4.35 4.12 2j17A1 LEU 95 HB2 -0.19 0.08 -0.03 -0.04 1.64 1.45 2j17A1 LEU 95 HB3 -0.16 -0.02 0.04 -0.04 1.64 1.46 2j17A1 LEU 95 HG -0.03 0.16 -0.31 -0.04 1.64 1.42 2j17A1 LEU 95 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.64 2j17A1 LEU 95 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.62 2j17A1 ARG 96 H -0.53 0.07 -0.39 -0.55 8.46 7.06 2j17A1 ARG 96 HA -0.72 0.15 0.25 -0.75 4.34 3.27 2j17A1 ARG 96 HB2 -0.16 -0.04 0.03 -0.04 1.90 1.69 2j17A1 ARG 96 HB3 -0.13 -0.07 0.06 -0.04 1.80 1.62 2j17A1 ARG 96 HG2 -0.06 0.05 -0.15 -0.04 1.67 1.47 2j17A1 ARG 96 HG3 0.02 0.07 0.03 -0.04 1.67 1.75 2j17A1 ARG 96 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2j17A1 ARG 96 HD3 0.03 0.05 0.01 -0.04 3.22 3.27 2j17A1 MET 97 H -0.14 0.09 -0.11 -0.55 8.47 7.76 2j17A1 MET 97 HA -0.07 0.11 0.23 -0.75 4.52 4.03 2j17A1 MET 97 HB2 -0.06 -0.01 0.00 -0.04 2.15 2.04 2j17A1 MET 97 HB3 -0.05 0.03 0.04 -0.04 2.03 2.01 2j17A1 MET 97 HG2 -0.06 -0.08 0.04 -0.04 2.63 2.49 2j17A1 MET 97 HG3 -0.04 0.01 0.01 -0.04 2.56 2.50 2j17A1 MET 97 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.93 2j17A1 GLN 98 H -0.14 0.10 -0.54 -0.55 8.47 7.34 2j17A1 GLN 98 HA -0.06 0.03 0.37 -0.75 4.36 3.95 2j17A1 GLN 98 HB2 -0.12 0.24 0.02 -0.04 2.15 2.25 2j17A1 GLN 98 HB3 -0.06 -0.06 0.05 -0.04 2.02 1.91 2j17A1 GLN 98 HG2 -0.08 -0.09 -0.06 -0.04 2.40 2.14 2j17A1 GLN 98 HG3 -0.07 -0.03 -0.01 -0.04 2.39 2.24 2j17A1 GLN 98 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 2j17A1 GLN 98 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 2j17A1 VAL 99 H -0.12 0.44 -0.38 -0.55 8.24 7.63 2j17A1 VAL 99 HA -0.04 0.13 0.78 -0.75 4.13 4.25 2j17A1 VAL 99 HB -0.04 -0.01 -0.23 -0.04 2.12 1.79 2j17A1 VAL 99 HG13 -0.06 0.03 -0.00 -0.04 0.97 0.90 2j17A1 VAL 99 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.76 2j17A1 PRO 100 HA -0.03 0.13 0.37 -0.51 4.44 4.41 2j17A1 PRO 100 HB2 -0.02 0.01 0.01 -0.04 2.28 2.24 2j17A1 PRO 100 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 2j17A1 PRO 100 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 2j17A1 PRO 100 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 2j17A1 PRO 100 HD2 -0.03 0.10 0.13 -0.04 3.68 3.84 2j17A1 PRO 100 HD3 -0.04 0.21 -0.08 -0.04 3.65 3.70 2j17A1 ALA 101 H -0.01 0.09 -0.31 -0.55 8.40 7.62 2j17A1 ALA 101 HA -0.01 0.12 0.64 -0.75 4.34 4.34 2j17A1 ALA 101 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 2j17A1 VAL 102 H 0.00 0.25 -0.48 -0.55 8.24 7.47 2j17A1 VAL 102 HA 0.03 0.34 0.92 -0.75 4.13 4.66 2j17A1 VAL 102 HB 0.05 0.07 0.01 -0.04 2.12 2.21 2j17A1 VAL 102 HG13 0.14 -0.06 -0.43 -0.04 0.97 0.57 2j17A1 VAL 102 HG23 0.06 0.08 -0.21 -0.04 0.95 0.84 2j17A1 GLU 103 H 0.02 0.70 0.27 -0.55 8.60 9.05 2j17A1 GLU 103 HA -0.05 0.05 0.71 -0.75 4.29 4.25 2j17A1 GLU 103 HB2 0.03 0.02 0.27 -0.04 2.09 2.37 2j17A1 GLU 103 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 2j17A1 GLU 103 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2j17A1 GLU 103 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 2j17A1 TYR 104 H -0.01 0.27 0.16 -0.55 8.29 8.16 2j17A1 TYR 104 HA -0.12 0.19 0.69 -0.75 4.56 4.56 2j17A1 TYR 104 HB2 -0.07 0.18 -0.01 -0.04 3.06 3.12 2j17A1 TYR 104 HB3 -0.09 -0.09 0.11 -0.04 2.98 2.88 2j17A1 TYR 104 HD2 -0.02 0.03 -0.21 -0.04 7.15 6.91 2j17A1 TYR 104 HE2 -0.05 0.00 -0.10 -0.04 6.85 6.65 2j17A1 HIS 105 H -0.33 0.87 0.47 -0.55 8.41 8.87 2j17A1 HIS 105 HA 0.04 0.14 0.93 -0.75 4.63 4.97 2j17A1 HIS 105 HB2 -0.10 -0.07 0.14 -0.04 3.26 3.19 2j17A1 HIS 105 HB3 0.14 -0.04 0.01 -0.04 3.20 3.26 2j17A1 HIS 105 HD2 -0.06 0.04 -0.16 -0.04 6.97 6.74 2j17A1 HIS 105 HE1 0.04 -0.01 -0.10 -0.04 7.75 7.64 2j17A1 HIS 106 H 0.14 0.26 0.13 -0.55 8.41 8.40 2j17A1 HIS 106 HA -0.12 0.25 0.97 -0.75 4.63 4.98 2j17A1 HIS 106 HB2 0.15 -0.02 -0.06 -0.04 3.26 3.29 2j17A1 HIS 106 HB3 0.04 -0.03 0.11 -0.04 3.20 3.28 2j17A1 HIS 106 HD2 -0.12 0.38 0.02 -0.04 6.97 7.21 2j17A1 HIS 106 HE1 0.04 0.06 -0.06 -0.04 7.75 7.74 2j17A1 TYR 107 H 0.05 0.81 0.22 -0.55 8.29 8.82 2j17A1 TYR 107 HA -0.22 0.14 0.83 -0.75 4.56 4.56 2j17A1 TYR 107 HB2 -0.72 0.01 0.06 -0.04 3.06 2.37 2j17A1 TYR 107 HB3 -0.71 -0.07 -0.03 -0.04 2.98 2.13 2j17A1 TYR 107 HD2 -0.07 -0.09 -0.29 -0.04 7.15 6.65 2j17A1 TYR 107 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.74 2j17A1 ARG 108 H -0.18 0.21 -0.02 -0.55 8.46 7.92 2j17A1 ARG 108 HA -0.13 0.12 -0.06 -0.75 4.34 3.51 2j17A1 ARG 108 HB2 -0.08 -0.00 0.15 -0.04 1.90 1.92 2j17A1 ARG 108 HB3 -0.07 -0.03 0.10 -0.04 1.80 1.76 2j17A1 ARG 108 HG2 -0.79 0.09 -0.14 -0.04 1.67 0.78 2j17A1 ARG 108 HG3 -0.38 0.02 -0.04 -0.04 1.67 1.23 2j17A1 ARG 108 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 2j17A1 ARG 108 HD3 -0.10 0.04 -0.00 -0.04 3.22 3.12 2j17A1 TRP 109 H 0.05 0.63 0.03 -0.55 7.97 8.14 2j17A1 TRP 109 HA -0.03 0.00 0.42 -0.75 4.62 4.25 2j17A1 TRP 109 HB2 -0.06 0.33 0.15 -0.04 3.23 3.62 2j17A1 TRP 109 HB3 -0.08 -0.04 -0.01 -0.04 3.23 3.07 2j17A1 TRP 109 HD1 0.02 -0.04 -0.29 -0.04 7.22 6.86 2j17A1 TRP 109 HE1 0.08 0.02 -0.09 -0.04 10.20 10.17 2j17A1 TRP 109 HE3 -0.08 -0.07 0.04 -0.04 7.59 7.44 2j17A1 TRP 109 HZ2 -0.17 0.04 -0.09 -0.04 7.44 7.19 2j17A1 TRP 109 HZ3 -0.09 0.10 0.01 -0.04 7.13 7.10 2j17A1 TRP 109 HH2 -0.19 0.04 -0.10 -0.04 7.19 6.90 2j17A1 GLU 110 H 0.09 0.16 0.27 -0.55 8.60 8.57 2j17A1 GLU 110 HA -0.02 0.15 0.81 -0.75 4.29 4.48 2j17A1 GLU 110 HB2 0.04 0.02 0.10 -0.04 2.09 2.20 2j17A1 GLU 110 HB3 0.06 -0.04 0.14 -0.04 1.99 2.10 2j17A1 GLU 110 HG2 0.06 -0.00 0.08 -0.04 2.34 2.44 2j17A1 GLU 110 HG3 0.06 0.07 -0.13 -0.04 2.34 2.30 2j17A1 HIS 111 H 0.10 0.22 0.16 -0.55 8.41 8.34 2j17A1 HIS 111 HA 0.01 0.05 0.27 -0.75 4.63 4.21 2j17A1 HIS 111 HB2 0.02 0.07 0.14 -0.04 3.26 3.46 2j17A1 HIS 111 HB3 0.02 -0.01 0.19 -0.04 3.20 3.36 2j17A1 HIS 111 HD2 0.04 -0.06 0.10 -0.04 6.97 7.00 2j17A1 HIS 111 HE1 0.05 0.05 0.08 -0.04 7.75 7.89 2j17A1 ASP 112 H 0.03 0.01 -0.65 -0.55 8.40 7.24 2j17A1 ASP 112 HA 0.00 0.19 0.85 -0.75 4.63 4.92 2j17A1 ASP 112 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 2j17A1 ASP 112 HB3 0.03 0.00 -0.05 -0.04 2.70 2.64 2j17A1 SER 113 H -0.10 0.39 -0.00 -0.55 8.46 8.20 2j17A1 SER 113 HA -0.07 0.13 0.58 -0.75 4.49 4.39 2j17A1 SER 113 HB2 -0.40 -0.01 0.03 -0.04 3.95 3.52 2j17A1 SER 113 HB3 -0.14 0.05 -0.00 -0.04 3.93 3.79 2j17A1 GLN 114 H -0.08 0.20 0.11 -0.55 8.47 8.15 2j17A1 GLN 114 HA -0.11 0.14 0.71 -0.75 4.36 4.35 2j17A1 GLN 114 HB2 -0.04 0.02 0.24 -0.04 2.15 2.33 2j17A1 GLN 114 HB3 -0.05 -0.02 0.15 -0.04 2.02 2.07 2j17A1 GLN 114 HG2 -0.04 0.04 0.03 -0.04 2.40 2.39 2j17A1 GLN 114 HG3 -0.04 0.01 0.07 -0.04 2.39 2.39 2j17A1 GLN 114 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 2j17A1 GLN 114 HE22 -0.02 0.01 0.04 -0.04 7.69 7.68 2j17A1 ILE 115 H -0.35 0.41 -0.04 -0.55 8.25 7.73 2j17A1 ILE 115 HA -0.48 0.07 0.21 -0.75 4.18 3.23 2j17A1 ILE 115 HB -1.81 0.03 -0.00 -0.04 1.89 0.07 2j17A1 ILE 115 HG12 -0.63 -0.01 -0.03 -0.04 1.49 0.78 2j17A1 ILE 115 HG13 -0.40 -0.07 0.02 -0.04 1.21 0.73 2j17A1 ILE 115 HG23 -1.49 0.04 -0.07 -0.04 0.93 -0.63 2j17A1 ILE 115 HD13 -0.38 0.03 -0.37 -0.04 0.88 0.11 2j17A1 ALA 116 H -0.16 0.07 -0.21 -0.55 8.40 7.56 2j17A1 ALA 116 HA -0.18 0.09 0.27 -0.75 4.34 3.77 2j17A1 ALA 116 HB3 0.03 0.05 0.09 -0.04 1.41 1.53 2j17A1 LEU 117 H -0.04 0.15 -0.37 -0.55 8.37 7.56 2j17A1 LEU 117 HA 0.04 0.11 0.48 -0.75 4.35 4.22 2j17A1 LEU 117 HB2 0.01 0.17 0.14 -0.04 1.64 1.92 2j17A1 LEU 117 HB3 0.05 0.01 -0.04 -0.04 1.64 1.63 2j17A1 LEU 117 HG 0.03 0.03 0.03 -0.04 1.64 1.70 2j17A1 LEU 117 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 2j17A1 LEU 117 HD23 0.01 -0.00 0.05 -0.04 0.89 0.90 2j17A1 ASP 118 H 0.05 0.19 -0.14 -0.55 8.40 7.95 2j17A1 ASP 118 HA 0.15 0.05 0.37 -0.75 4.63 4.45 2j17A1 ASP 118 HB2 0.42 0.13 0.07 -0.04 2.71 3.29 2j17A1 ASP 118 HB3 0.25 -0.05 0.05 -0.04 2.70 2.91 2j17A1 LEU 119 H -0.17 0.35 -0.66 -0.55 8.37 7.34 2j17A1 LEU 119 HA -0.28 -0.04 0.23 -0.75 4.35 3.51 2j17A1 LEU 119 HB2 -1.15 0.23 0.09 -0.04 1.64 0.77 2j17A1 LEU 119 HB3 -1.80 -0.01 -0.04 -0.04 1.64 -0.25 2j17A1 LEU 119 HG -0.37 0.18 -0.11 -0.04 1.64 1.29 2j17A1 LEU 119 HD13 -0.85 -0.01 -0.08 -0.04 0.93 -0.05 2j17A1 LEU 119 HD23 -0.16 -0.03 -0.15 -0.04 0.89 0.51 2j17A1 PRO 120 HA 0.23 0.10 0.57 -0.51 4.44 4.83 2j17A1 PRO 120 HB2 0.10 -0.02 0.05 -0.04 2.28 2.38 2j17A1 PRO 120 HB3 0.17 0.06 0.06 -0.04 2.02 2.27 2j17A1 PRO 120 HG2 0.17 0.06 0.09 -0.04 2.03 2.31 2j17A1 PRO 120 HG3 0.44 0.05 0.07 -0.04 2.03 2.55 2j17A1 PRO 120 HD2 0.00 0.37 0.04 -0.04 3.68 4.05 2j17A1 PRO 120 HD3 -0.09 0.18 0.13 -0.04 3.65 3.82 2j17A1 SER 121 H 0.03 0.19 -0.25 -0.55 8.46 7.89 2j17A1 SER 121 HA 0.05 0.08 0.36 -0.75 4.49 4.22 2j17A1 SER 121 HB2 0.08 0.06 0.12 -0.04 3.95 4.17 2j17A1 SER 121 HB3 0.08 0.00 -0.01 -0.04 3.93 3.96 2j17A1 LEU 122 H -0.12 0.54 -0.03 -0.55 8.37 8.21 2j17A1 LEU 122 HA -0.28 0.01 0.31 -0.75 4.35 3.64 2j17A1 LEU 122 HB2 -0.20 0.09 0.09 -0.04 1.64 1.58 2j17A1 LEU 122 HB3 -0.26 -0.02 -0.07 -0.04 1.64 1.25 2j17A1 LEU 122 HG -0.83 0.06 0.03 -0.04 1.64 0.86 2j17A1 LEU 122 HD13 -0.62 -0.03 -0.10 -0.04 0.93 0.14 2j17A1 LEU 122 HD23 -0.99 -0.01 -0.07 -0.04 0.89 -0.23 2j17A1 THR 123 H -0.02 0.68 -0.04 -0.55 8.28 8.35 2j17A1 THR 123 HA 0.23 0.02 0.54 -0.75 4.39 4.43 2j17A1 THR 123 HB 0.57 -0.04 0.11 -0.04 4.32 4.92 2j17A1 THR 123 HG23 0.09 0.02 -0.07 -0.04 1.22 1.21 2j17A1 SER 124 H 0.13 0.44 -0.36 -0.55 8.46 8.13 2j17A1 SER 124 HA 0.21 0.02 0.59 -0.75 4.49 4.56 2j17A1 SER 124 HB2 0.10 0.25 0.23 -0.04 3.95 4.49 2j17A1 SER 124 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.88 2j17A1 ILE 125 H -0.02 0.51 -0.03 -0.55 8.25 8.16 2j17A1 ILE 125 HA -0.04 0.02 0.42 -0.75 4.18 3.82 2j17A1 ILE 125 HB -0.20 0.15 0.16 -0.04 1.89 1.96 2j17A1 ILE 125 HG12 -0.79 -0.04 -0.04 -0.04 1.49 0.58 2j17A1 ILE 125 HG13 -0.19 -0.01 0.01 -0.04 1.21 0.98 2j17A1 ILE 125 HG23 -0.24 -0.01 -0.21 -0.04 0.93 0.43 2j17A1 ILE 125 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 2j17A1 ILE 126 H 0.01 0.37 -0.29 -0.55 8.25 7.79 2j17A1 ILE 126 HA -0.06 0.05 0.32 -0.75 4.18 3.73 2j17A1 ILE 126 HB 0.16 0.09 0.13 -0.04 1.89 2.23 2j17A1 ILE 126 HG12 -0.12 -0.03 -0.07 -0.04 1.49 1.22 2j17A1 ILE 126 HG13 -0.06 0.20 0.05 -0.04 1.21 1.35 2j17A1 ILE 126 HG23 -0.43 -0.01 -0.12 -0.04 0.93 0.33 2j17A1 ILE 126 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 2j17A1 HIS 127 H 0.11 0.63 -0.02 -0.55 8.41 8.59 2j17A1 HIS 127 HA -0.09 0.02 0.38 -0.75 4.63 4.19 2j17A1 HIS 127 HB2 -1.32 0.04 0.16 -0.04 3.26 2.09 2j17A1 HIS 127 HB3 -0.31 0.03 0.16 -0.04 3.20 3.04 2j17A1 HIS 127 HD2 -0.39 0.01 0.04 -0.04 6.97 6.59 2j17A1 HIS 127 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2j17A1 ALA 128 H 0.02 0.66 -0.21 -0.55 8.40 8.31 2j17A1 ALA 128 HA -0.09 -0.01 0.43 -0.75 4.34 3.91 2j17A1 ALA 128 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 2j17A1 ALA 129 H -0.05 0.39 -0.35 -0.55 8.40 7.85 2j17A1 ALA 129 HA -0.02 0.04 0.57 -0.75 4.34 4.18 2j17A1 ALA 129 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2j17A1 THR 130 H -0.12 0.39 -0.17 -0.55 8.28 7.84 2j17A1 THR 130 HA -0.04 0.16 0.41 -0.75 4.39 4.16 2j17A1 THR 130 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 2j17A1 THR 130 HG23 -0.04 0.08 0.00 -0.04 1.22 1.22 2j17A1 THR 131 H -0.22 0.38 -0.10 -0.55 8.28 7.79 2j17A1 THR 131 HA -0.10 0.07 0.56 -0.75 4.39 4.17 2j17A1 THR 131 HB -0.08 -0.04 0.05 -0.04 4.32 4.21 2j17A1 THR 131 HG23 -0.30 0.01 0.04 -0.04 1.22 0.93 2j17A1 LYS 132 H -0.06 0.25 -0.40 -0.55 8.42 7.66 2j17A1 LYS 132 HA -0.02 0.09 0.65 -0.75 4.32 4.29 2j17A1 LYS 132 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 2j17A1 LYS 132 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 2j17A1 LYS 132 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 2j17A1 LYS 132 HG3 -0.03 0.16 0.07 -0.04 1.46 1.62 2j17A1 LYS 132 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2j17A1 LYS 132 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 2j17A1 LYS 132 HE2 0.00 -0.07 0.00 -0.04 2.99 2.88 2j17A1 LYS 132 HE3 -0.01 0.22 0.02 -0.04 2.99 3.17 2j17A1 ARG 133 H -0.03 0.26 -0.83 -0.55 8.46 7.31 2j17A1 ARG 133 HA -0.01 0.10 0.30 -0.75 4.34 3.98 2j17A1 ARG 133 HB2 -0.01 0.01 -0.22 -0.04 1.90 1.64 2j17A1 ARG 133 HB3 -0.00 -0.06 0.19 -0.04 1.80 1.89 2j17A1 ARG 133 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.66 2j17A1 ARG 133 HG3 -0.01 0.12 -0.02 -0.04 1.67 1.71 2j17A1 GLU 134 H -0.01 0.46 -0.21 -0.55 8.60 8.30 2j17A1 GLU 134 HA 0.00 0.08 0.65 -0.75 4.29 4.26 2j17A1 GLU 134 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 2j17A1 GLU 134 HB3 0.02 -0.09 0.02 -0.04 1.99 1.89 2j17A1 GLU 134 HG2 0.00 -0.03 0.07 -0.04 2.34 2.35 2j17A1 GLU 134 HG3 -0.00 0.17 -0.04 -0.04 2.34 2.42 2j17A1 LYS 135 H 0.00 0.10 0.25 -0.55 8.42 8.22 2j17A1 LYS 135 HA 0.10 0.22 0.75 -0.75 4.32 4.64 2j17A1 LYS 135 HB2 -0.07 0.03 0.18 -0.04 1.87 1.98 2j17A1 LYS 135 HB3 -0.09 -0.07 0.26 -0.04 1.79 1.85 2j17A1 LYS 135 HG2 -0.43 -0.05 -0.18 -0.04 1.46 0.76 2j17A1 LYS 135 HG3 -0.01 0.04 0.05 -0.04 1.46 1.49 2j17A1 LYS 135 HD2 -0.14 -0.01 0.02 -0.04 1.69 1.51 2j17A1 LYS 135 HD3 -0.39 0.13 -0.04 -0.04 1.68 1.34 2j17A1 LYS 135 HE2 -0.90 -0.02 -0.11 -0.04 2.99 1.92 2j17A1 LYS 135 HE3 -0.17 -0.01 -0.04 -0.04 2.99 2.72 2j17A1 ILE 136 H 0.23 0.67 0.37 -0.55 8.25 8.98 2j17A1 ILE 136 HA 0.09 0.25 0.96 -0.75 4.18 4.73 2j17A1 ILE 136 HB 0.03 0.01 0.14 -0.04 1.89 2.03 2j17A1 ILE 136 HG12 0.00 -0.08 -0.17 -0.04 1.49 1.20 2j17A1 ILE 136 HG13 0.04 0.00 -0.55 -0.04 1.21 0.67 2j17A1 ILE 136 HG23 -0.05 -0.04 -0.19 -0.04 0.93 0.60 2j17A1 ILE 136 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.66 2j17A1 LEU 137 H -0.13 0.66 0.38 -0.55 8.37 8.73 2j17A1 LEU 137 HA -0.20 0.11 1.03 -0.75 4.35 4.54 2j17A1 LEU 137 HB2 -2.41 0.06 -0.11 -0.04 1.64 -0.86 2j17A1 LEU 137 HB3 -0.86 0.03 0.10 -0.04 1.64 0.87 2j17A1 LEU 137 HG -0.25 -0.08 -0.52 -0.04 1.64 0.75 2j17A1 LEU 137 HD13 -0.24 -0.01 -0.34 -0.04 0.93 0.31 2j17A1 LEU 137 HD23 -0.60 0.02 -0.17 -0.04 0.89 0.09 2j17A1 ILE 138 H -0.09 0.56 0.08 -0.55 8.25 8.26 2j17A1 ILE 138 HA -0.14 0.24 1.03 -0.75 4.18 4.56 2j17A1 ILE 138 HB -0.07 0.14 0.19 -0.04 1.89 2.11 2j17A1 ILE 138 HG12 -0.14 -0.03 -0.07 -0.04 1.49 1.21 2j17A1 ILE 138 HG13 -0.11 -0.05 -0.54 -0.04 1.21 0.47 2j17A1 ILE 138 HG23 -0.11 -0.05 -0.07 -0.04 0.93 0.65 2j17A1 ILE 138 HD13 -0.11 0.00 -0.12 -0.04 0.88 0.62 2j17A1 HIS 139 H -0.19 0.60 0.31 -0.55 8.41 8.58 2j17A1 HIS 139 HA -0.06 0.15 1.04 -0.75 4.63 5.02 2j17A1 HIS 139 HB2 -0.02 0.31 -0.14 -0.04 3.26 3.38 2j17A1 HIS 139 HB3 -0.07 -0.06 -0.27 -0.04 3.20 2.75 2j17A1 HIS 139 HD2 -0.16 0.03 -0.21 -0.04 6.97 6.58 2j17A1 HIS 139 HE1 -0.05 -0.02 -0.12 -0.04 7.75 7.51 2j17A1 SER 140 H 0.05 0.39 0.13 -0.55 8.46 8.49 2j17A1 SER 140 HA -0.16 0.19 0.63 -0.75 4.49 4.39 2j17A1 SER 140 HB2 0.03 -0.15 0.24 -0.04 3.95 4.03 2j17A1 SER 140 HB3 -0.01 0.08 -0.02 -0.04 3.93 3.93 2j17A1 GLN 141 H 0.05 -0.02 0.18 -0.55 8.47 8.14 2j17A1 GLN 141 HA 0.07 0.29 0.82 -0.75 4.36 4.78 2j17A1 GLN 141 HB2 0.07 -0.02 0.06 -0.04 2.15 2.21 2j17A1 GLN 141 HB3 0.08 -0.11 0.17 -0.04 2.02 2.12 2j17A1 GLN 141 HG2 0.06 0.02 -0.01 -0.04 2.40 2.43 2j17A1 GLN 141 HG3 0.05 0.06 -0.15 -0.04 2.39 2.31 2j17A1 GLN 141 HE21 0.02 0.07 0.05 -0.04 6.97 7.07 2j17A1 GLN 141 HE22 0.02 0.01 0.06 -0.04 7.69 7.73 2j17A1 CYS 142 H 0.08 -0.18 0.19 -0.55 8.50 8.04 2j17A1 CYS 142 HA 0.04 0.36 0.88 -0.75 4.58 5.11 2j17A1 CYS 142 HB2 0.08 -0.18 0.08 -0.04 2.97 2.91 2j17A1 CYS 142 HB3 0.05 0.15 0.07 -0.04 2.97 3.20 2j17A1 GLY 143 H 0.09 -0.21 -0.01 -0.55 8.43 7.75 2j17A1 GLY 143 HA2 0.09 -0.06 0.17 -0.51 4.01 3.70 2j17A1 GLY 143 HA3 0.21 0.21 -0.05 -0.51 4.01 3.87 2j17A1 LEU 144 H 0.12 -0.29 -0.17 -0.55 8.37 7.48 2j17A1 LEU 144 HA 0.12 0.36 0.77 -0.75 4.35 4.85 2j17A1 LEU 144 HB2 0.10 -0.21 0.01 -0.04 1.64 1.50 2j17A1 LEU 144 HB3 0.08 0.04 -0.07 -0.04 1.64 1.65 2j17A1 LEU 144 HG 0.04 0.21 -0.01 -0.04 1.64 1.83 2j17A1 LEU 144 HD13 0.03 0.07 -0.28 -0.04 0.93 0.72 2j17A1 LEU 144 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2j17A1 SER 145 H 0.13 -0.16 0.09 -0.55 8.46 7.97 2j17A1 SER 145 HA 0.12 0.27 0.46 -0.75 4.49 4.59 2j17A1 SER 145 HB2 0.15 0.26 0.02 -0.04 3.95 4.35 2j17A1 SER 145 HB3 0.25 -0.13 0.22 -0.04 3.93 4.23 2j17A1 ARG 146 H 0.11 0.04 0.16 -0.55 8.46 8.22 2j17A1 ARG 146 HA 0.18 0.12 0.35 -0.75 4.34 4.24 2j17A1 ARG 146 HB2 0.09 -0.18 0.19 -0.04 1.90 1.96 2j17A1 ARG 146 HB3 0.35 0.27 0.06 -0.04 1.80 2.44 2j17A1 ARG 146 HG2 0.16 0.05 -0.03 -0.04 1.67 1.81 2j17A1 ARG 146 HG3 -0.08 -0.13 0.03 -0.04 1.67 1.45 2j17A1 ARG 146 HD2 0.10 0.38 0.21 -0.04 3.22 3.87 2j17A1 ARG 146 HD3 -0.18 -0.07 -0.25 -0.04 3.22 2.67 2j17A1 SER 147 H 0.08 -0.09 -0.16 -0.55 8.46 7.74 2j17A1 SER 147 HA 0.00 0.16 0.30 -0.75 4.49 4.20 2j17A1 SER 147 HB2 -0.02 0.29 -0.28 -0.04 3.95 3.90 2j17A1 SER 147 HB3 -0.05 -0.03 -0.44 -0.04 3.93 3.38 2j17A1 ALA 148 H 0.09 -0.04 -0.60 -0.55 8.40 7.30 2j17A1 ALA 148 HA 0.06 0.14 0.33 -0.75 4.34 4.11 2j17A1 ALA 148 HB3 0.09 0.06 -0.07 -0.04 1.41 1.44 2j17A1 THR 149 H 0.11 0.40 -0.30 -0.55 8.28 7.95 2j17A1 THR 149 HA 0.09 0.03 0.31 -0.75 4.39 4.06 2j17A1 THR 149 HB 0.15 0.17 0.14 -0.04 4.32 4.74 2j17A1 THR 149 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.94 2j17A1 LEU 150 H 0.20 0.39 -0.23 -0.55 8.37 8.18 2j17A1 LEU 150 HA 0.13 -0.01 0.28 -0.75 4.35 3.99 2j17A1 LEU 150 HB2 0.15 -0.05 0.04 -0.04 1.64 1.73 2j17A1 LEU 150 HB3 0.01 0.13 0.08 -0.04 1.64 1.82 2j17A1 LEU 150 HG -0.04 0.06 -0.32 -0.04 1.64 1.31 2j17A1 LEU 150 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2j17A1 LEU 150 HD23 -0.30 -0.00 -0.10 -0.04 0.89 0.45 2j17A1 ILE 151 H 0.06 0.43 -0.28 -0.55 8.25 7.91 2j17A1 ILE 151 HA 0.09 0.03 0.41 -0.75 4.18 3.95 2j17A1 ILE 151 HB 0.04 0.06 0.12 -0.04 1.89 2.08 2j17A1 ILE 151 HG12 -0.04 -0.02 -0.05 -0.04 1.49 1.34 2j17A1 ILE 151 HG13 -0.01 0.01 -0.00 -0.04 1.21 1.16 2j17A1 ILE 151 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.74 2j17A1 ILE 151 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 2j17A1 ILE 152 H 0.09 0.70 -0.03 -0.55 8.25 8.46 2j17A1 ILE 152 HA 0.10 0.02 0.24 -0.75 4.18 3.79 2j17A1 ILE 152 HB 0.12 0.08 0.09 -0.04 1.89 2.13 2j17A1 ILE 152 HG12 0.09 0.03 -0.13 -0.04 1.49 1.43 2j17A1 ILE 152 HG13 0.09 0.19 -0.00 -0.04 1.21 1.45 2j17A1 ILE 152 HG23 0.14 -0.03 -0.20 -0.04 0.93 0.80 2j17A1 ILE 152 HD13 0.20 -0.03 -0.09 -0.04 0.88 0.92 2j17A1 ALA 153 H 0.11 0.62 -0.31 -0.55 8.40 8.28 2j17A1 ALA 153 HA 0.37 -0.03 0.37 -0.75 4.34 4.29 2j17A1 ALA 153 HB3 -0.22 0.03 0.03 -0.04 1.41 1.22 2j17A1 TYR 154 H 0.26 0.57 -0.04 -0.55 8.29 8.53 2j17A1 TYR 154 HA 0.29 -0.04 0.53 -0.75 4.56 4.58 2j17A1 TYR 154 HB2 0.12 -0.04 0.12 -0.04 3.06 3.22 2j17A1 TYR 154 HB3 0.10 0.20 0.21 -0.04 2.98 3.45 2j17A1 TYR 154 HD2 0.18 0.01 -0.08 -0.04 7.15 7.23 2j17A1 TYR 154 HE2 0.15 0.00 -0.14 -0.04 6.85 6.82 2j17A1 ILE 155 H 0.24 0.62 -0.15 -0.55 8.25 8.42 2j17A1 ILE 155 HA -0.02 -0.02 0.18 -0.75 4.18 3.56 2j17A1 ILE 155 HB 0.08 0.14 0.08 -0.04 1.89 2.15 2j17A1 ILE 155 HG12 -0.14 -0.02 -0.07 -0.04 1.49 1.22 2j17A1 ILE 155 HG13 0.20 0.09 -0.07 -0.04 1.21 1.38 2j17A1 ILE 155 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2j17A1 ILE 155 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.66 2j17A1 MET 156 H 0.16 0.43 -0.33 -0.55 8.47 8.19 2j17A1 MET 156 HA 0.02 0.10 0.38 -0.75 4.52 4.28 2j17A1 MET 156 HB2 0.27 0.10 0.14 -0.04 2.15 2.62 2j17A1 MET 156 HB3 -0.08 -0.02 -0.02 -0.04 2.03 1.88 2j17A1 MET 156 HG2 0.07 0.01 -0.26 -0.04 2.63 2.41 2j17A1 MET 156 HG3 0.15 0.23 -0.05 -0.04 2.56 2.86 2j17A1 MET 156 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.99 2j17A1 LYS 157 H 0.06 0.38 -0.05 -0.55 8.42 8.27 2j17A1 LYS 157 HA -0.31 0.09 0.47 -0.75 4.32 3.81 2j17A1 LYS 157 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 2j17A1 LYS 157 HB3 -0.70 -0.01 0.19 -0.04 1.79 1.23 2j17A1 LYS 157 HG2 -0.74 0.02 -0.07 -0.04 1.46 0.63 2j17A1 LYS 157 HG3 -0.43 0.01 0.04 -0.04 1.46 1.04 2j17A1 LYS 157 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.69 2j17A1 LYS 157 HD3 -0.77 -0.01 -0.03 -0.04 1.68 0.83 2j17A1 LYS 157 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2j17A1 LYS 157 HE3 -0.26 0.03 -0.02 -0.04 2.99 2.70 2j17A1 TYR 158 H -0.29 0.57 0.11 -0.55 8.29 8.13 2j17A1 TYR 158 HA -0.14 0.13 0.31 -0.75 4.56 4.11 2j17A1 TYR 158 HB2 -0.77 0.01 0.02 -0.04 3.06 2.29 2j17A1 TYR 158 HB3 -0.09 -0.01 0.12 -0.04 2.98 2.97 2j17A1 TYR 158 HD2 -0.35 0.03 0.03 -0.04 7.15 6.82 2j17A1 TYR 158 HE2 -0.12 -0.02 -0.07 -0.04 6.85 6.60 2j17A1 HIS 159 H 0.06 0.33 -0.34 -0.55 8.41 7.91 2j17A1 HIS 159 HA 0.02 0.15 0.82 -0.75 4.63 4.87 2j17A1 HIS 159 HB2 0.02 0.25 0.14 -0.04 3.26 3.62 2j17A1 HIS 159 HB3 0.03 -0.07 0.02 -0.04 3.20 3.14 2j17A1 HIS 159 HD2 0.06 -0.02 0.01 -0.04 6.97 6.97 2j17A1 HIS 159 HE1 0.32 -0.06 -0.09 -0.04 7.75 7.88 2j17A1 ASN 160 H -0.02 0.22 -0.32 -0.55 8.53 7.86 2j17A1 ASN 160 HA -0.06 0.19 0.42 -0.75 4.76 4.56 2j17A1 ASN 160 HB2 -0.04 0.02 -0.08 -0.04 2.88 2.73 2j17A1 ASN 160 HB3 -0.01 0.05 -0.03 -0.04 2.79 2.76 2j17A1 ASN 160 HD21 -0.03 -0.06 0.04 -0.04 7.03 6.94 2j17A1 ASN 160 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.76 2j17A1 LEU 161 H 0.02 0.35 0.06 -0.55 8.37 8.25 2j17A1 LEU 161 HA 0.05 0.13 0.82 -0.75 4.35 4.60 2j17A1 LEU 161 HB2 0.09 0.02 -0.19 -0.04 1.64 1.52 2j17A1 LEU 161 HB3 0.13 -0.20 -0.05 -0.04 1.64 1.48 2j17A1 LEU 161 HG 0.12 0.29 -0.41 -0.04 1.64 1.60 2j17A1 LEU 161 HD13 0.10 -0.02 -0.18 -0.04 0.93 0.79 2j17A1 LEU 161 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.96 2j17A1 SER 162 H 0.00 0.07 0.10 -0.55 8.46 8.09 2j17A1 SER 162 HA -0.06 0.21 0.46 -0.75 4.49 4.35 2j17A1 SER 162 HB2 -0.12 -0.02 0.14 -0.04 3.95 3.91 2j17A1 SER 162 HB3 -0.15 0.15 0.12 -0.04 3.93 4.01 2j17A1 LEU 163 H -0.03 0.20 0.14 -0.55 8.37 8.13 2j17A1 LEU 163 HA 0.06 0.14 0.43 -0.75 4.35 4.22 2j17A1 LEU 163 HB2 -0.01 0.06 0.15 -0.04 1.64 1.80 2j17A1 LEU 163 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.60 2j17A1 LEU 163 HG 0.06 0.06 -0.06 -0.04 1.64 1.66 2j17A1 LEU 163 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 2j17A1 LEU 163 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2j17A1 ARG 164 H -0.04 0.11 -0.11 -0.55 8.46 7.87 2j17A1 ARG 164 HA 0.04 0.08 0.23 -0.75 4.34 3.94 2j17A1 ARG 164 HB2 -0.05 0.01 0.08 -0.04 1.90 1.90 2j17A1 ARG 164 HB3 -0.11 -0.02 0.06 -0.04 1.80 1.69 2j17A1 ARG 164 HG2 0.12 0.01 -0.14 -0.04 1.67 1.61 2j17A1 ARG 164 HG3 0.01 0.01 -0.00 -0.04 1.67 1.65 2j17A1 ARG 164 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 2j17A1 ARG 164 HD3 0.08 0.04 -0.05 -0.04 3.22 3.24 2j17A1 HIS 165 H 0.00 0.03 -0.28 -0.55 8.41 7.62 2j17A1 HIS 165 HA 0.05 0.07 0.33 -0.75 4.63 4.33 2j17A1 HIS 165 HB2 0.03 -0.07 0.07 -0.04 3.26 3.25 2j17A1 HIS 165 HB3 0.03 0.10 -0.02 -0.04 3.20 3.27 2j17A1 HIS 165 HD2 0.03 -0.02 -0.13 -0.04 6.97 6.81 2j17A1 HIS 165 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 2j17A1 SER 166 H 0.13 0.56 -0.29 -0.55 8.46 8.31 2j17A1 SER 166 HA 0.07 0.05 0.40 -0.75 4.49 4.26 2j17A1 SER 166 HB2 0.11 0.04 0.10 -0.04 3.95 4.16 2j17A1 SER 166 HB3 0.10 -0.03 -0.03 -0.04 3.93 3.92 2j17A1 TYR 167 H 0.21 0.65 -0.03 -0.55 8.29 8.57 2j17A1 TYR 167 HA 0.04 -0.02 0.46 -0.75 4.56 4.28 2j17A1 TYR 167 HB2 0.02 -0.05 0.06 -0.04 3.06 3.06 2j17A1 TYR 167 HB3 0.03 0.16 0.12 -0.04 2.98 3.25 2j17A1 TYR 167 HD2 0.02 -0.01 -0.11 -0.04 7.15 7.02 2j17A1 TYR 167 HE2 0.02 0.00 -0.07 -0.04 6.85 6.76 2j17A1 ASP 168 H 0.20 0.54 -0.19 -0.55 8.40 8.40 2j17A1 ASP 168 HA -0.00 -0.00 0.32 -0.75 4.63 4.19 2j17A1 ASP 168 HB2 0.11 0.10 0.15 -0.04 2.71 3.03 2j17A1 ASP 168 HB3 0.04 -0.02 0.00 -0.04 2.70 2.68 2j17A1 LEU 169 H 0.02 0.41 -0.35 -0.55 8.37 7.91 2j17A1 LEU 169 HA -0.02 0.03 0.40 -0.75 4.35 4.00 2j17A1 LEU 169 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 2j17A1 LEU 169 HB3 -0.01 0.09 0.15 -0.04 1.64 1.83 2j17A1 LEU 169 HG -0.03 0.02 -0.15 -0.04 1.64 1.43 2j17A1 LEU 169 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2j17A1 LEU 169 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 2j17A1 LEU 170 H -0.06 0.45 -0.05 -0.55 8.37 8.17 2j17A1 LEU 170 HA -0.05 0.09 0.50 -0.75 4.35 4.14 2j17A1 LEU 170 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 2j17A1 LEU 170 HB3 -0.10 0.04 0.11 -0.04 1.64 1.65 2j17A1 LEU 170 HG -0.03 0.02 -0.09 -0.04 1.64 1.50 2j17A1 LEU 170 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.85 2j17A1 LEU 170 HD23 0.03 -0.05 -0.02 -0.04 0.89 0.81 2j17A1 LYS 171 H -0.30 0.69 -0.03 -0.55 8.42 8.23 2j17A1 LYS 171 HA -0.16 0.22 0.39 -0.75 4.32 4.02 2j17A1 LYS 171 HB2 -0.74 -0.04 0.07 -0.04 1.87 1.12 2j17A1 LYS 171 HB3 -0.28 0.04 0.04 -0.04 1.79 1.54 2j17A1 LYS 171 HG2 -0.07 -0.09 -0.03 -0.04 1.46 1.23 2j17A1 LYS 171 HG3 -0.08 -0.02 -0.05 -0.04 1.46 1.27 2j17A1 LYS 171 HD2 -0.08 0.05 0.08 -0.04 1.69 1.70 2j17A1 LYS 171 HD3 -0.13 -0.03 0.04 -0.04 1.68 1.52 2j17A1 SER 172 H -0.08 0.34 -0.52 -0.55 8.46 7.66 2j17A1 SER 172 HA -0.03 -0.01 0.40 -0.75 4.49 4.10 2j17A1 SER 172 HB2 -0.02 -0.12 0.10 -0.04 3.95 3.87 2j17A1 SER 172 HB3 -0.03 0.19 0.16 -0.04 3.93 4.21 2j17A1 ARG 173 H -0.04 0.26 -0.36 -0.55 8.46 7.77 2j17A1 ARG 173 HA -0.01 0.14 0.93 -0.75 4.34 4.65 2j17A1 ARG 173 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 2j17A1 ARG 173 HB3 -0.02 -0.00 0.12 -0.04 1.80 1.87 2j17A1 ARG 173 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2j17A1 ARG 173 HG3 -0.02 -0.05 -0.22 -0.04 1.67 1.34 2j17A1 ARG 173 HD2 -0.02 0.10 0.09 -0.04 3.22 3.34 2j17A1 ARG 173 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 2j17A1 ALA 174 H -0.02 0.80 0.07 -0.55 8.40 8.70 2j17A1 ALA 174 HA 0.08 0.10 0.78 -0.75 4.34 4.55 2j17A1 ALA 174 HB3 0.08 -0.01 0.07 -0.04 1.41 1.51 2j17A1 ASP 175 H 0.01 0.18 -0.05 -0.55 8.40 8.00 2j17A1 ASP 175 HA -0.02 0.32 0.33 -0.75 4.63 4.50 2j17A1 LYS 176 H -0.01 0.04 -0.35 -0.55 8.42 7.54 2j17A1 LYS 176 HA -0.01 0.16 0.40 -0.75 4.32 4.11 2j17A1 LYS 176 HB2 -0.12 0.02 0.02 -0.04 1.87 1.75 2j17A1 LYS 176 HB3 -0.07 -0.05 0.09 -0.04 1.79 1.73 2j17A1 ILE 177 H 0.01 0.41 -0.29 -0.55 8.25 7.83 2j17A1 ILE 177 HA 0.07 -0.06 0.40 -0.75 4.18 3.83 2j17A1 ILE 177 HB 0.07 -0.06 0.04 -0.04 1.89 1.89 2j17A1 ILE 177 HG12 -0.08 0.40 0.03 -0.04 1.49 1.80 2j17A1 ILE 177 HG13 -0.08 -0.01 0.03 -0.04 1.21 1.10 2j17A1 ILE 177 HG23 0.07 -0.00 0.01 -0.04 0.93 0.97 2j17A1 ILE 177 HD13 -0.20 -0.04 -0.08 -0.04 0.88 0.52 2j17A1 ASN 178 H 0.09 0.09 0.00 -0.55 8.53 8.17 2j17A1 ASN 178 HA 0.13 0.21 0.72 -0.75 4.76 5.06 2j17A1 ASN 178 HB2 0.05 0.19 -0.21 -0.04 2.88 2.87 2j17A1 ASN 178 HB3 0.05 -0.14 0.10 -0.04 2.79 2.76 2j17A1 ASN 178 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.95 2j17A1 ASN 178 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 2j17A1 PRO 179 HA 0.10 -0.16 0.48 -0.51 4.44 4.35 2j17A1 PRO 179 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 2j17A1 PRO 179 HB3 0.08 -0.03 0.03 -0.04 2.02 2.06 2j17A1 PRO 179 HG2 0.28 0.06 -0.02 -0.04 2.03 2.31 2j17A1 PRO 179 HG3 0.16 0.03 -0.01 -0.04 2.03 2.17 2j17A1 PRO 179 HD2 0.28 0.16 0.03 -0.04 3.68 4.10 2j17A1 PRO 179 HD3 0.21 0.16 -0.28 -0.04 3.65 3.70 2j17A1 SER 180 H 0.09 -0.03 0.20 -0.55 8.46 8.17 2j17A1 SER 180 HA 0.03 0.19 0.51 -0.75 4.49 4.47 2j17A1 SER 180 HB2 0.09 -0.15 0.12 -0.04 3.95 3.97 2j17A1 SER 180 HB3 0.06 0.01 0.19 -0.04 3.93 4.15 2j17A1 ILE 181 H 0.03 0.21 0.21 -0.55 8.25 8.14 2j17A1 ILE 181 HA -0.07 0.16 0.42 -0.75 4.18 3.94 2j17A1 ILE 181 HB 0.16 0.01 0.05 -0.04 1.89 2.07 2j17A1 ILE 181 HG12 0.04 0.09 0.08 -0.04 1.49 1.66 2j17A1 ILE 181 HG13 0.01 0.06 0.17 -0.04 1.21 1.40 2j17A1 ILE 181 HG23 0.01 0.03 0.03 -0.04 0.93 0.97 2j17A1 ILE 181 HD13 0.04 -0.03 0.14 -0.04 0.88 0.99 2j17A1 GLY 182 H 0.09 0.13 -0.00 -0.55 8.43 8.10 2j17A1 GLY 182 HA2 0.20 0.09 0.39 -0.51 4.01 4.18 2j17A1 GLY 182 HA3 0.07 0.16 0.35 -0.51 4.01 4.08 2j17A1 LEU 183 H 0.03 0.06 -0.42 -0.55 8.37 7.50 2j17A1 LEU 183 HA -0.08 0.04 0.49 -0.75 4.35 4.05 2j17A1 LEU 183 HB2 0.01 0.12 0.06 -0.04 1.64 1.79 2j17A1 LEU 183 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.56 2j17A1 LEU 183 HG 0.00 0.03 0.03 -0.04 1.64 1.65 2j17A1 LEU 183 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.82 2j17A1 LEU 183 HD23 -0.25 0.02 -0.03 -0.04 0.89 0.58 2j17A1 ILE 184 H -0.03 0.58 -0.07 -0.55 8.25 8.18 2j17A1 ILE 184 HA -0.07 0.02 0.48 -0.75 4.18 3.86 2j17A1 ILE 184 HB -0.24 0.08 0.19 -0.04 1.89 1.88 2j17A1 ILE 184 HG12 -0.06 0.18 -0.17 -0.04 1.49 1.40 2j17A1 ILE 184 HG13 -0.15 0.02 -0.09 -0.04 1.21 0.95 2j17A1 ILE 184 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.46 2j17A1 ILE 184 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.70 2j17A1 PHE 185 H 0.05 0.54 -0.25 -0.55 8.34 8.12 2j17A1 PHE 185 HA -0.01 0.06 0.48 -0.75 4.62 4.39 2j17A1 PHE 185 HB2 -0.03 0.13 0.16 -0.04 3.15 3.37 2j17A1 PHE 185 HB3 -0.02 -0.02 0.00 -0.04 3.06 2.98 2j17A1 PHE 185 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 2j17A1 PHE 185 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 2j17A1 PHE 185 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 2j17A1 GLN 186 H 0.07 0.43 -0.05 -0.55 8.47 8.37 2j17A1 GLN 186 HA 0.03 0.02 0.55 -0.75 4.36 4.20 2j17A1 GLN 186 HB2 -0.10 0.18 0.22 -0.04 2.15 2.41 2j17A1 GLN 186 HB3 -0.14 -0.15 0.05 -0.04 2.02 1.74 2j17A1 GLN 186 HG2 -0.04 0.30 0.16 -0.04 2.40 2.77 2j17A1 GLN 186 HG3 -0.18 -0.09 0.18 -0.04 2.39 2.26 2j17A1 GLN 186 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 2j17A1 GLN 186 HE22 -0.03 0.11 0.01 -0.04 7.69 7.74 2j17A1 LEU 187 H 0.01 0.51 -0.29 -0.55 8.37 8.05 2j17A1 LEU 187 HA 0.14 0.03 0.57 -0.75 4.35 4.34 2j17A1 LEU 187 HB2 0.01 0.14 0.17 -0.04 1.64 1.93 2j17A1 LEU 187 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.61 2j17A1 LEU 187 HG -0.00 0.01 -0.03 -0.04 1.64 1.58 2j17A1 LEU 187 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 2j17A1 LEU 187 HD23 0.09 0.02 -0.05 -0.04 0.89 0.92 2j17A1 MET 188 H 0.04 0.38 -0.18 -0.55 8.47 8.16 2j17A1 MET 188 HA 0.03 0.00 0.51 -0.75 4.52 4.30 2j17A1 MET 188 HB2 0.10 0.16 0.25 -0.04 2.15 2.62 2j17A1 MET 188 HB3 0.06 -0.02 0.03 -0.04 2.03 2.06 2j17A1 MET 188 HG2 -0.05 -0.06 0.05 -0.04 2.63 2.53 2j17A1 MET 188 HG3 -0.11 0.22 0.07 -0.04 2.56 2.70 2j17A1 MET 188 HE3 0.08 0.00 -0.00 -0.04 2.10 2.13 2j17A1 GLU 189 H 0.10 0.47 -0.12 -0.55 8.60 8.51 2j17A1 GLU 189 HA 0.07 0.05 0.52 -0.75 4.29 4.17 2j17A1 GLU 189 HB2 0.09 0.11 0.21 -0.04 2.09 2.45 2j17A1 GLU 189 HB3 0.10 -0.01 -0.02 -0.04 1.99 2.02 2j17A1 GLU 189 HG2 0.05 0.01 0.05 -0.04 2.34 2.41 2j17A1 GLU 189 HG3 0.07 0.07 0.06 -0.04 2.34 2.49 2j17A1 TRP 190 H 0.27 0.39 -0.15 -0.55 7.97 7.93 2j17A1 TRP 190 HA -0.02 0.01 0.47 -0.75 4.62 4.33 2j17A1 TRP 190 HB2 -0.01 -0.02 0.17 -0.04 3.23 3.33 2j17A1 TRP 190 HB3 -0.02 0.16 0.18 -0.04 3.23 3.52 2j17A1 TRP 190 HD1 -0.00 -0.02 -0.00 -0.04 7.22 7.15 2j17A1 TRP 190 HE1 -0.02 0.44 0.11 -0.04 10.20 10.69 2j17A1 TRP 190 HE3 -0.01 -0.02 0.07 -0.04 7.59 7.59 2j17A1 TRP 190 HZ2 -0.08 0.04 -0.06 -0.04 7.44 7.30 2j17A1 TRP 190 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 2j17A1 TRP 190 HH2 -0.03 0.01 -0.11 -0.04 7.19 7.02 2j17A1 GLU 191 H 0.10 0.49 -0.21 -0.55 8.60 8.44 2j17A1 GLU 191 HA -0.20 0.05 0.38 -0.75 4.29 3.77 2j17A1 GLU 191 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 2j17A1 GLU 191 HB3 -0.03 0.12 0.09 -0.04 1.99 2.13 2j17A1 GLU 191 HG2 -0.09 0.09 0.04 -0.04 2.34 2.35 2j17A1 GLU 191 HG3 -0.07 -0.04 0.09 -0.04 2.34 2.28 2j17A1 VAL 192 H -0.01 0.32 -0.32 -0.55 8.24 7.68 2j17A1 VAL 192 HA -0.06 0.05 0.46 -0.75 4.13 3.83 2j17A1 VAL 192 HB 0.01 0.12 0.23 -0.04 2.12 2.43 2j17A1 VAL 192 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2j17A1 VAL 192 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 2j17A1 ALA 193 H -0.05 0.46 0.04 -0.55 8.40 8.32 2j17A1 ALA 193 HA -0.07 0.02 0.43 -0.75 4.34 3.97 2j17A1 ALA 193 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.43 2j17A1 LEU 194 H -0.46 0.49 -0.08 -0.55 8.37 7.77 2j17A1 LEU 194 HA -0.36 0.02 0.37 -0.75 4.35 3.62 2j17A1 LEU 194 HB2 -0.46 0.05 0.01 -0.04 1.64 1.20 2j17A1 LEU 194 HB3 -0.41 0.01 0.02 -0.04 1.64 1.22 2j17A1 LEU 194 HG -1.61 0.14 0.06 -0.04 1.64 0.19 2j17A1 LEU 194 HD13 -0.80 -0.01 -0.17 -0.04 0.93 -0.09 2j17A1 LEU 194 HD23 -0.95 -0.02 -0.00 -0.04 0.89 -0.12 2j17A1 ASN 195 H -0.17 0.19 -0.66 -0.55 8.53 7.34 2j17A1 ASN 195 HA -0.11 0.09 0.78 -0.75 4.76 4.76 2j17A1 ASN 195 HB2 -0.09 0.09 0.19 -0.04 2.88 3.03 2j17A1 ASN 195 HB3 -0.07 -0.11 0.08 -0.04 2.79 2.64 2j17A1 ASN 195 HD21 -0.09 -0.17 -0.01 -0.04 7.03 6.72 2j17A1 ASN 195 HD22 -0.08 -0.03 -0.02 -0.04 7.74 7.57 2j17A1 ALA 196 H -0.10 0.27 -0.11 -0.55 8.40 7.91 2j17A1 ALA 196 HA -0.05 -0.12 0.43 -0.75 4.34 3.84 2j17A1 ALA 196 HB3 -0.05 -0.06 0.10 -0.04 1.41 1.37