============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 6 0.840 -0.654 64.800 11.342 -99.200 -91.000 TYR 7 0.840 -0.548 60.464 8.179 -99.200 -91.000 TYR 24 0.840 -5.053 52.372 12.077 -99.200 -91.000 PHE 31 1.000 5.789 53.387 8.925 -99.200 -91.000 TYR 37 0.840 8.561 48.621 -0.524 -99.200 -91.000 PHE 51 1.000 -11.562 52.536 10.666 -99.200 -91.000 HIS 54 0.900 -11.007 54.034 4.052 -99.200 -91.000 PHE 60 1.000 -3.139 54.579 -1.118 -99.200 -91.000 TYR 61 0.840 -2.875 44.165 2.942 -99.200 -91.000 TYR 65 0.840 4.519 46.084 -7.852 -99.200 -91.000 TYR 70 0.840 5.102 40.410 -7.921 -99.200 -91.000 TYR 93 0.840 -17.689 40.652 -19.909 -99.200 -91.000 PHE 99 1.000 -14.477 30.873 -11.801 -99.200 -91.000 TYR 100 0.840 -12.105 33.551 -15.342 -99.200 -91.000 TRP 108 1.040 -11.184 26.959 -19.604 -99.200 -91.000 TRP6 108 1.020 -12.702 27.868 -17.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k9iA1 ALA 54 HA -0.00 -0.07 0.22 -0.75 4.34 3.73 3k9iA1 ALA 54 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 3k9iA1 GLN 55 H -0.02 0.16 0.05 -0.55 8.47 8.11 3k9iA1 GLN 55 HA -0.00 0.17 0.70 -0.75 4.36 4.48 3k9iA1 GLN 55 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.21 3k9iA1 GLN 55 HB3 -0.01 -0.00 0.21 -0.04 2.02 2.18 3k9iA1 GLN 55 HG2 -0.01 0.01 0.05 -0.04 2.40 2.40 3k9iA1 GLN 55 HG3 -0.00 0.06 0.01 -0.04 2.39 2.42 3k9iA1 GLN 55 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 3k9iA1 GLN 55 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 3k9iA1 ALA 56 H -0.01 0.34 -0.74 -0.55 8.40 7.44 3k9iA1 ALA 56 HA -0.05 0.10 0.19 -0.75 4.34 3.83 3k9iA1 ALA 56 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.36 3k9iA1 VAL 57 H -0.03 0.17 -0.23 -0.55 8.24 7.60 3k9iA1 VAL 57 HA -0.09 0.08 0.37 -0.75 4.13 3.73 3k9iA1 VAL 57 HB -0.04 0.06 0.07 -0.04 2.12 2.16 3k9iA1 VAL 57 HG13 -0.15 0.00 -0.10 -0.04 0.97 0.68 3k9iA1 VAL 57 HG23 -0.27 0.03 0.00 -0.04 0.95 0.66 3k9iA1 PRO 58 HA 0.00 0.05 0.43 -0.51 4.44 4.42 3k9iA1 PRO 58 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 3k9iA1 PRO 58 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 3k9iA1 PRO 58 HG2 0.01 0.13 0.04 -0.04 2.03 2.17 3k9iA1 PRO 58 HG3 0.01 0.03 0.04 -0.04 2.03 2.08 3k9iA1 PRO 58 HD2 0.00 0.30 -0.28 -0.04 3.68 3.66 3k9iA1 PRO 58 HD3 -0.00 0.03 -0.02 -0.04 3.65 3.61 3k9iA1 TYR 59 H 0.05 0.15 -0.52 -0.55 8.29 7.43 3k9iA1 TYR 59 HA -0.10 0.04 0.28 -0.75 4.56 4.03 3k9iA1 TYR 59 HB2 -0.18 -0.01 0.06 -0.04 3.06 2.89 3k9iA1 TYR 59 HB3 -0.34 0.13 0.13 -0.04 2.98 2.86 3k9iA1 TYR 59 HD2 -0.68 0.01 -0.08 -0.04 7.15 6.36 3k9iA1 TYR 59 HE2 -0.22 -0.00 -0.06 -0.04 6.85 6.52 3k9iA1 TYR 60 H 0.03 0.55 -0.04 -0.55 8.29 8.28 3k9iA1 TYR 60 HA -0.29 0.02 0.42 -0.75 4.56 3.96 3k9iA1 TYR 60 HB2 -0.09 0.08 0.15 -0.04 3.06 3.16 3k9iA1 TYR 60 HB3 -0.10 0.03 0.02 -0.04 2.98 2.88 3k9iA1 TYR 60 HD2 -0.05 -0.00 -0.07 -0.04 7.15 6.99 3k9iA1 TYR 60 HE2 0.03 0.01 -0.09 -0.04 6.85 6.76 3k9iA1 GLU 61 H 0.00 0.61 -0.17 -0.55 8.60 8.50 3k9iA1 GLU 61 HA -0.01 -0.00 0.39 -0.75 4.29 3.91 3k9iA1 GLU 61 HB2 0.00 0.04 0.18 -0.04 2.09 2.27 3k9iA1 GLU 61 HB3 0.00 -0.00 0.00 -0.04 1.99 1.95 3k9iA1 GLU 61 HG2 0.06 -0.02 0.00 -0.04 2.34 2.34 3k9iA1 GLU 61 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.34 3k9iA1 LYS 62 H -0.07 0.64 0.01 -0.55 8.42 8.44 3k9iA1 LYS 62 HA -0.06 -0.00 0.30 -0.75 4.32 3.81 3k9iA1 LYS 62 HB2 -0.15 0.09 0.12 -0.04 1.87 1.90 3k9iA1 LYS 62 HB3 -0.09 -0.02 -0.02 -0.04 1.79 1.62 3k9iA1 LYS 62 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 3k9iA1 LYS 62 HG3 -0.04 0.10 0.12 -0.04 1.46 1.61 3k9iA1 LYS 62 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 3k9iA1 LYS 62 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 3k9iA1 LYS 62 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3k9iA1 LYS 62 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3k9iA1 ALA 63 H -0.29 0.43 -0.35 -0.55 8.40 7.65 3k9iA1 ALA 63 HA -0.20 -0.04 0.26 -0.75 4.34 3.61 3k9iA1 ALA 63 HB3 -0.38 0.00 0.06 -0.04 1.41 1.06 3k9iA1 ILE 64 H -0.13 0.53 -0.18 -0.55 8.25 7.92 3k9iA1 ILE 64 HA -0.15 -0.03 0.42 -0.75 4.18 3.66 3k9iA1 ILE 64 HB -0.11 0.12 0.18 -0.04 1.89 2.04 3k9iA1 ILE 64 HG12 -0.52 -0.08 -0.01 -0.04 1.49 0.84 3k9iA1 ILE 64 HG13 -0.20 0.08 0.02 -0.04 1.21 1.07 3k9iA1 ILE 64 HG23 -0.15 -0.04 -0.16 -0.04 0.93 0.54 3k9iA1 ILE 64 HD13 -0.30 -0.04 -0.19 -0.04 0.88 0.31 3k9iA1 ALA 65 H -0.06 0.62 -0.01 -0.55 8.40 8.41 3k9iA1 ALA 65 HA -0.02 -0.06 0.52 -0.75 4.34 4.03 3k9iA1 ALA 65 HB3 -0.02 -0.04 0.10 -0.04 1.41 1.40 3k9iA1 SER 66 H -0.03 0.52 0.10 -0.55 8.46 8.51 3k9iA1 SER 66 HA -0.02 -0.12 0.47 -0.75 4.49 4.07 3k9iA1 SER 66 HB2 -0.06 0.40 -0.23 -0.04 3.95 4.02 3k9iA1 SER 66 HB3 -0.04 -0.14 -0.02 -0.04 3.93 3.69 3k9iA1 GLY 67 H -0.01 0.03 0.13 -0.55 8.43 8.03 3k9iA1 GLY 67 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 3k9iA1 GLY 67 HA3 -0.00 -0.05 0.36 -0.51 4.01 3.82 3k9iA1 LEU 68 H 0.02 0.19 0.28 -0.55 8.37 8.31 3k9iA1 LEU 68 HA 0.01 -0.05 0.42 -0.75 4.35 3.98 3k9iA1 LEU 68 HB2 -0.03 0.30 -0.04 -0.04 1.64 1.83 3k9iA1 LEU 68 HB3 -0.01 -0.16 -0.04 -0.04 1.64 1.39 3k9iA1 LEU 68 HG -0.04 0.35 0.00 -0.04 1.64 1.91 3k9iA1 LEU 68 HD13 -0.08 -0.00 -0.24 -0.04 0.93 0.57 3k9iA1 LEU 68 HD23 -0.02 -0.09 0.02 -0.04 0.89 0.76 3k9iA1 GLN 69 H 0.04 0.05 0.11 -0.55 8.47 8.12 3k9iA1 GLN 69 HA 0.16 0.32 0.86 -0.75 4.36 4.94 3k9iA1 GLN 69 HB2 0.05 -0.03 0.08 -0.04 2.15 2.21 3k9iA1 GLN 69 HB3 0.09 -0.06 0.18 -0.04 2.02 2.18 3k9iA1 GLN 69 HG2 0.04 -0.06 -0.24 -0.04 2.40 2.10 3k9iA1 GLN 69 HG3 0.04 0.04 -0.05 -0.04 2.39 2.38 3k9iA1 GLN 69 HE21 0.02 0.04 -0.02 -0.04 6.97 6.98 3k9iA1 GLN 69 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 3k9iA1 GLY 70 H 0.13 0.17 0.13 -0.55 8.43 8.32 3k9iA1 GLY 70 HA2 0.27 0.14 0.31 -0.51 4.01 4.22 3k9iA1 GLY 70 HA3 0.08 -0.01 0.42 -0.51 4.01 4.00 3k9iA1 LYS 71 H -0.01 0.12 0.12 -0.55 8.42 8.10 3k9iA1 LYS 71 HA -0.06 0.08 0.55 -0.75 4.32 4.13 3k9iA1 LYS 71 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 3k9iA1 LYS 71 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 3k9iA1 LYS 71 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.26 3k9iA1 LYS 71 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 3k9iA1 LYS 71 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 3k9iA1 LYS 71 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 3k9iA1 LYS 71 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3k9iA1 LYS 71 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3k9iA1 ASP 72 H -0.02 0.01 -0.18 -0.55 8.40 7.66 3k9iA1 ASP 72 HA -0.02 0.04 0.19 -0.75 4.63 4.09 3k9iA1 ASP 72 HB2 -0.00 -0.10 0.09 -0.04 2.71 2.66 3k9iA1 ASP 72 HB3 -0.01 0.11 0.04 -0.04 2.70 2.81 3k9iA1 LEU 73 H -0.04 0.86 -0.06 -0.55 8.37 8.59 3k9iA1 LEU 73 HA -0.09 0.07 0.30 -0.75 4.35 3.88 3k9iA1 LEU 73 HB2 0.07 -0.12 -0.28 -0.04 1.64 1.28 3k9iA1 LEU 73 HB3 0.26 0.10 -0.04 -0.04 1.64 1.92 3k9iA1 LEU 73 HG 0.35 -0.05 -0.23 -0.04 1.64 1.67 3k9iA1 LEU 73 HD13 -0.31 0.00 0.02 -0.04 0.93 0.59 3k9iA1 LEU 73 HD23 0.22 0.05 -0.03 -0.04 0.89 1.09 3k9iA1 ALA 74 H -0.51 0.45 -0.03 -0.55 8.40 7.76 3k9iA1 ALA 74 HA -0.35 0.02 0.47 -0.75 4.34 3.72 3k9iA1 ALA 74 HB3 -0.98 0.03 0.19 -0.04 1.41 0.61 3k9iA1 GLU 75 H -0.16 0.67 -0.21 -0.55 8.60 8.35 3k9iA1 GLU 75 HA -0.12 -0.06 0.26 -0.75 4.29 3.62 3k9iA1 GLU 75 HB2 -0.02 0.20 0.04 -0.04 2.09 2.26 3k9iA1 GLU 75 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 3k9iA1 GLU 75 HG2 0.04 -0.08 -0.00 -0.04 2.34 2.27 3k9iA1 GLU 75 HG3 -0.00 0.13 0.05 -0.04 2.34 2.47 3k9iA1 CYS 76 H -0.11 0.36 -0.29 -0.55 8.50 7.91 3k9iA1 CYS 76 HA -0.08 0.01 0.56 -0.75 4.58 4.32 3k9iA1 CYS 76 HB2 -0.21 0.12 0.10 -0.04 2.97 2.94 3k9iA1 CYS 76 HB3 0.01 -0.01 0.07 -0.04 2.97 3.00 3k9iA1 TYR 77 H -0.13 0.61 0.00 -0.55 8.29 8.22 3k9iA1 TYR 77 HA -0.08 0.03 0.49 -0.75 4.56 4.25 3k9iA1 TYR 77 HB2 -0.06 0.14 0.23 -0.04 3.06 3.33 3k9iA1 TYR 77 HB3 -0.03 -0.02 -0.00 -0.04 2.98 2.88 3k9iA1 TYR 77 HD2 0.11 -0.04 -0.03 -0.04 7.15 7.16 3k9iA1 TYR 77 HE2 0.09 -0.02 -0.07 -0.04 6.85 6.82 3k9iA1 LEU 78 H -0.09 0.62 -0.04 -0.55 8.37 8.31 3k9iA1 LEU 78 HA -0.12 0.01 0.33 -0.75 4.35 3.82 3k9iA1 LEU 78 HB2 -0.18 0.04 0.05 -0.04 1.64 1.51 3k9iA1 LEU 78 HB3 -0.21 0.07 0.08 -0.04 1.64 1.54 3k9iA1 LEU 78 HG -0.28 -0.00 -0.05 -0.04 1.64 1.27 3k9iA1 LEU 78 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 3k9iA1 LEU 78 HD23 -0.81 -0.00 -0.21 -0.04 0.89 -0.17 3k9iA1 GLY 79 H -0.34 0.70 -0.16 -0.55 8.43 8.09 3k9iA1 GLY 79 HA2 -0.39 -0.05 0.33 -0.51 4.01 3.39 3k9iA1 GLY 79 HA3 -1.13 0.09 0.32 -0.51 4.01 2.77 3k9iA1 LEU 80 H -0.70 0.88 -0.09 -0.55 8.37 7.91 3k9iA1 LEU 80 HA -0.33 -0.07 0.38 -0.75 4.35 3.58 3k9iA1 LEU 80 HB2 -0.19 0.06 0.11 -0.04 1.64 1.58 3k9iA1 LEU 80 HB3 -0.06 0.10 0.16 -0.04 1.64 1.79 3k9iA1 LEU 80 HG -0.00 -0.03 -0.16 -0.04 1.64 1.41 3k9iA1 LEU 80 HD13 -0.50 -0.02 0.04 -0.04 0.93 0.41 3k9iA1 LEU 80 HD23 0.12 0.00 -0.07 -0.04 0.89 0.89 3k9iA1 GLY 81 H -0.08 0.83 -0.11 -0.55 8.43 8.52 3k9iA1 GLY 81 HA2 0.21 -0.05 0.35 -0.51 4.01 4.01 3k9iA1 GLY 81 HA3 0.09 0.09 0.32 -0.51 4.01 3.99 3k9iA1 SER 82 H -0.11 0.73 -0.03 -0.55 8.46 8.51 3k9iA1 SER 82 HA 0.16 0.02 0.41 -0.75 4.49 4.33 3k9iA1 SER 82 HB2 -0.34 0.03 0.08 -0.04 3.95 3.69 3k9iA1 SER 82 HB3 -0.12 0.08 0.08 -0.04 3.93 3.93 3k9iA1 THR 83 H -0.07 0.58 -0.19 -0.55 8.28 8.05 3k9iA1 THR 83 HA 0.03 0.01 0.35 -0.75 4.39 4.03 3k9iA1 THR 83 HB -0.19 0.07 0.10 -0.04 4.32 4.26 3k9iA1 THR 83 HG23 -0.01 -0.06 -0.05 -0.04 1.22 1.06 3k9iA1 PHE 84 H 0.03 0.71 -0.04 -0.55 8.34 8.49 3k9iA1 PHE 84 HA 0.02 -0.01 0.48 -0.75 4.62 4.35 3k9iA1 PHE 84 HB2 0.04 0.17 0.12 -0.04 3.15 3.44 3k9iA1 PHE 84 HB3 0.03 -0.01 -0.02 -0.04 3.06 3.01 3k9iA1 PHE 84 HD2 0.03 0.02 -0.11 -0.04 7.28 7.18 3k9iA1 PHE 84 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 3k9iA1 PHE 84 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.27 3k9iA1 ARG 85 H 0.21 0.62 -0.17 -0.55 8.46 8.57 3k9iA1 ARG 85 HA 0.24 -0.08 0.20 -0.75 4.34 3.94 3k9iA1 ARG 85 HB2 0.23 0.13 0.12 -0.04 1.90 2.34 3k9iA1 ARG 85 HB3 0.22 0.05 0.16 -0.04 1.80 2.20 3k9iA1 ARG 85 HG2 0.41 -0.07 -0.00 -0.04 1.67 1.97 3k9iA1 ARG 85 HG3 0.29 -0.04 0.04 -0.04 1.67 1.92 3k9iA1 ARG 85 HD2 0.15 0.16 0.05 -0.04 3.22 3.54 3k9iA1 ARG 85 HD3 0.24 0.00 0.02 -0.04 3.22 3.43 3k9iA1 THR 86 H 0.14 0.80 0.06 -0.55 8.28 8.73 3k9iA1 THR 86 HA 0.13 0.01 0.40 -0.75 4.39 4.17 3k9iA1 THR 86 HB 0.08 0.07 0.08 -0.04 4.32 4.50 3k9iA1 THR 86 HG23 0.07 -0.02 0.05 -0.04 1.22 1.28 3k9iA1 LEU 87 H 0.08 0.52 -0.30 -0.55 8.37 8.13 3k9iA1 LEU 87 HA 0.02 0.07 0.72 -0.75 4.35 4.41 3k9iA1 LEU 87 HB2 0.13 0.07 0.23 -0.04 1.64 2.02 3k9iA1 LEU 87 HB3 0.06 -0.12 0.10 -0.04 1.64 1.64 3k9iA1 LEU 87 HG 0.04 0.06 0.07 -0.04 1.64 1.77 3k9iA1 LEU 87 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 3k9iA1 LEU 87 HD23 0.03 -0.02 0.08 -0.04 0.89 0.95 3k9iA1 GLY 88 H -0.10 0.64 -0.41 -0.55 8.43 8.01 3k9iA1 GLY 88 HA2 -0.75 0.03 0.34 -0.51 4.01 3.12 3k9iA1 GLY 88 HA3 -0.26 0.08 0.63 -0.51 4.01 3.95 3k9iA1 GLU 89 H -0.14 0.65 -0.12 -0.55 8.60 8.45 3k9iA1 GLU 89 HA -0.18 0.08 0.67 -0.75 4.29 4.11 3k9iA1 GLU 89 HB2 0.07 0.13 0.18 -0.04 2.09 2.42 3k9iA1 GLU 89 HB3 -0.20 -0.19 0.15 -0.04 1.99 1.71 3k9iA1 GLU 89 HG2 -0.03 0.15 -0.20 -0.04 2.34 2.22 3k9iA1 GLU 89 HG3 0.05 -0.01 0.00 -0.04 2.34 2.34 3k9iA1 TYR 90 H -0.33 0.43 -0.15 -0.55 8.29 7.70 3k9iA1 TYR 90 HA 0.03 0.08 0.21 -0.75 4.56 4.13 3k9iA1 TYR 90 HB2 -0.03 -0.01 0.05 -0.04 3.06 3.02 3k9iA1 TYR 90 HB3 -0.02 0.04 -0.05 -0.04 2.98 2.91 3k9iA1 TYR 90 HD2 0.01 -0.04 -0.01 -0.04 7.15 7.08 3k9iA1 TYR 90 HE2 0.04 0.04 0.04 -0.04 6.85 6.93 3k9iA1 ARG 91 H 0.04 0.15 -0.07 -0.55 8.46 8.02 3k9iA1 ARG 91 HA 0.02 0.11 0.49 -0.75 4.34 4.20 3k9iA1 ARG 91 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.87 3k9iA1 ARG 91 HB3 -0.03 0.03 -0.02 -0.04 1.80 1.75 3k9iA1 ARG 91 HG2 0.00 0.03 0.03 -0.04 1.67 1.69 3k9iA1 ARG 91 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 3k9iA1 ARG 91 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 3k9iA1 ARG 91 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 3k9iA1 LYS 92 H -0.15 0.10 -0.27 -0.55 8.42 7.54 3k9iA1 LYS 92 HA -0.23 0.04 0.42 -0.75 4.32 3.80 3k9iA1 LYS 92 HB2 -0.65 0.14 0.11 -0.04 1.87 1.43 3k9iA1 LYS 92 HB3 -1.47 0.00 0.00 -0.04 1.79 0.29 3k9iA1 LYS 92 HG2 -0.33 0.00 0.01 -0.04 1.46 1.11 3k9iA1 LYS 92 HG3 -0.27 -0.05 0.02 -0.04 1.46 1.12 3k9iA1 LYS 92 HD2 -0.65 0.03 0.02 -0.04 1.69 1.05 3k9iA1 LYS 92 HD3 -0.63 -0.00 0.00 -0.04 1.68 1.01 3k9iA1 LYS 92 HE2 -0.12 -0.01 -0.00 -0.04 2.99 2.82 3k9iA1 LYS 92 HE3 -0.13 0.00 0.01 -0.04 2.99 2.83 3k9iA1 ALA 93 H -0.02 0.67 -0.14 -0.55 8.40 8.36 3k9iA1 ALA 93 HA 0.24 -0.03 0.42 -0.75 4.34 4.22 3k9iA1 ALA 93 HB3 0.21 0.02 -0.01 -0.04 1.41 1.58 3k9iA1 GLU 94 H 0.08 0.57 -0.22 -0.55 8.60 8.48 3k9iA1 GLU 94 HA 0.21 0.02 0.36 -0.75 4.29 4.12 3k9iA1 GLU 94 HB2 0.05 0.11 0.09 -0.04 2.09 2.31 3k9iA1 GLU 94 HB3 0.06 0.06 0.13 -0.04 1.99 2.19 3k9iA1 GLU 94 HG2 0.29 -0.04 0.02 -0.04 2.34 2.57 3k9iA1 GLU 94 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.24 3k9iA1 ALA 95 H 0.03 0.56 -0.12 -0.55 8.40 8.32 3k9iA1 ALA 95 HA 0.03 -0.00 0.37 -0.75 4.34 3.98 3k9iA1 ALA 95 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 3k9iA1 VAL 96 H 0.08 0.53 -0.07 -0.55 8.24 8.23 3k9iA1 VAL 96 HA 0.09 -0.01 0.24 -0.75 4.13 3.69 3k9iA1 VAL 96 HB 0.22 0.10 0.11 -0.04 2.12 2.50 3k9iA1 VAL 96 HG13 0.22 -0.03 -0.12 -0.04 0.97 1.00 3k9iA1 VAL 96 HG23 0.30 0.01 0.00 -0.04 0.95 1.23 3k9iA1 LEU 97 H 0.12 0.60 -0.19 -0.55 8.37 8.34 3k9iA1 LEU 97 HA 0.02 -0.03 0.36 -0.75 4.35 3.94 3k9iA1 LEU 97 HB2 0.28 0.13 0.11 -0.04 1.64 2.12 3k9iA1 LEU 97 HB3 0.20 -0.04 -0.04 -0.04 1.64 1.72 3k9iA1 LEU 97 HG 0.15 0.02 0.05 -0.04 1.64 1.82 3k9iA1 LEU 97 HD13 0.26 -0.01 -0.33 -0.04 0.93 0.80 3k9iA1 LEU 97 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 3k9iA1 ALA 98 H 0.02 0.74 0.03 -0.55 8.40 8.64 3k9iA1 ALA 98 HA -0.55 -0.03 0.51 -0.75 4.34 3.52 3k9iA1 ALA 98 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 3k9iA1 ASN 99 H -0.13 0.57 -0.25 -0.55 8.53 8.17 3k9iA1 ASN 99 HA -0.19 -0.01 0.29 -0.75 4.76 4.09 3k9iA1 ASN 99 HB2 -0.14 0.12 0.08 -0.04 2.88 2.90 3k9iA1 ASN 99 HB3 -0.49 0.08 0.02 -0.04 2.79 2.35 3k9iA1 ASN 99 HD21 -0.05 -0.03 -0.02 -0.04 7.03 6.89 3k9iA1 ASN 99 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.63 3k9iA1 GLY 100 H -0.30 0.41 -0.14 -0.55 8.43 7.85 3k9iA1 GLY 100 HA2 -0.29 0.00 0.51 -0.51 4.01 3.73 3k9iA1 GLY 100 HA3 -0.13 0.01 0.32 -0.51 4.01 3.70 3k9iA1 VAL 101 H -0.16 0.66 -0.08 -0.55 8.24 8.12 3k9iA1 VAL 101 HA -0.00 0.03 0.17 -0.75 4.13 3.58 3k9iA1 VAL 101 HB -0.25 0.07 0.09 -0.04 2.12 1.99 3k9iA1 VAL 101 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 3k9iA1 VAL 101 HG23 -0.12 0.04 -0.12 -0.04 0.95 0.71 3k9iA1 LYS 102 H -0.17 0.68 -0.19 -0.55 8.42 8.18 3k9iA1 LYS 102 HA -0.10 -0.02 0.34 -0.75 4.32 3.79 3k9iA1 LYS 102 HB2 -0.11 -0.07 0.04 -0.04 1.87 1.69 3k9iA1 LYS 102 HB3 -0.15 0.09 0.13 -0.04 1.79 1.81 3k9iA1 LYS 102 HG2 -0.13 0.06 -0.34 -0.04 1.46 1.01 3k9iA1 LYS 102 HG3 -0.09 -0.06 -0.06 -0.04 1.46 1.21 3k9iA1 LYS 102 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.49 3k9iA1 LYS 102 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 3k9iA1 LYS 102 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 3k9iA1 LYS 102 HE3 -0.09 -0.00 -0.06 -0.04 2.99 2.79 3k9iA1 GLN 103 H -0.20 0.49 -0.22 -0.55 8.47 8.00 3k9iA1 GLN 103 HA -0.26 0.03 0.47 -0.75 4.36 3.84 3k9iA1 GLN 103 HB2 -0.34 0.10 0.16 -0.04 2.15 2.02 3k9iA1 GLN 103 HB3 -0.89 -0.11 -0.02 -0.04 2.02 0.97 3k9iA1 GLN 103 HG2 -0.22 -0.05 0.03 -0.04 2.40 2.11 3k9iA1 GLN 103 HG3 -0.23 0.11 0.06 -0.04 2.39 2.29 3k9iA1 GLN 103 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3k9iA1 GLN 103 HE22 -0.26 -0.02 0.02 -0.04 7.69 7.38 3k9iA1 PHE 104 H 0.01 0.69 -0.22 -0.55 8.34 8.26 3k9iA1 PHE 104 HA 0.02 0.10 0.85 -0.75 4.62 4.84 3k9iA1 PHE 104 HB2 -0.02 0.07 0.17 -0.04 3.15 3.33 3k9iA1 PHE 104 HB3 0.09 -0.17 0.15 -0.04 3.06 3.09 3k9iA1 PHE 104 HD2 0.02 0.01 0.03 -0.04 7.28 7.30 3k9iA1 PHE 104 HE2 0.15 -0.08 -0.12 -0.04 7.38 7.29 3k9iA1 PHE 104 HZ 0.07 -0.03 -0.16 -0.04 7.32 7.15 3k9iA1 PRO 105 HA 0.04 0.19 0.36 -0.51 4.44 4.52 3k9iA1 PRO 105 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.19 3k9iA1 PRO 105 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 3k9iA1 PRO 105 HG2 0.03 -0.09 0.03 -0.04 2.03 1.96 3k9iA1 PRO 105 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 3k9iA1 PRO 105 HD2 0.01 0.07 -0.02 -0.04 3.68 3.69 3k9iA1 PRO 105 HD3 -0.05 0.39 -0.27 -0.04 3.65 3.68 3k9iA1 ASN 106 H 0.12 0.07 -0.42 -0.55 8.53 7.76 3k9iA1 ASN 106 HA 0.06 0.17 0.56 -0.75 4.76 4.80 3k9iA1 ASN 106 HB2 0.10 -0.02 -0.04 -0.04 2.88 2.87 3k9iA1 ASN 106 HB3 0.05 -0.01 0.12 -0.04 2.79 2.92 3k9iA1 ASN 106 HD21 0.04 0.02 -0.01 -0.04 7.03 7.05 3k9iA1 ASN 106 HD22 0.07 -0.03 -0.00 -0.04 7.74 7.73 3k9iA1 HIS 107 H 0.22 0.63 -0.29 -0.55 8.41 8.42 3k9iA1 HIS 107 HA 0.04 0.04 0.61 -0.75 4.63 4.56 3k9iA1 HIS 107 HB2 0.07 0.02 0.09 -0.04 3.26 3.41 3k9iA1 HIS 107 HB3 0.08 0.12 0.21 -0.04 3.20 3.56 3k9iA1 HIS 107 HD2 -0.16 0.04 0.00 -0.04 6.97 6.80 3k9iA1 HIS 107 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 3k9iA1 GLN 108 H -0.05 0.26 0.17 -0.55 8.47 8.30 3k9iA1 GLN 108 HA 0.09 0.13 0.12 -0.75 4.36 3.95 3k9iA1 GLN 108 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 3k9iA1 GLN 108 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 3k9iA1 GLN 108 HG2 0.01 0.08 0.08 -0.04 2.40 2.53 3k9iA1 GLN 108 HG3 0.02 0.05 0.01 -0.04 2.39 2.43 3k9iA1 GLN 108 HE21 0.05 0.09 -0.12 -0.04 6.97 6.96 3k9iA1 GLN 108 HE22 0.05 0.11 -0.32 -0.04 7.69 7.48 3k9iA1 ALA 109 H 0.00 0.10 -0.12 -0.55 8.40 7.83 3k9iA1 ALA 109 HA 0.19 0.07 0.41 -0.75 4.34 4.26 3k9iA1 ALA 109 HB3 0.25 0.02 0.05 -0.04 1.41 1.68 3k9iA1 LEU 110 H 0.55 0.18 -0.28 -0.55 8.37 8.27 3k9iA1 LEU 110 HA 0.19 -0.01 0.30 -0.75 4.35 4.08 3k9iA1 LEU 110 HB2 0.14 0.25 0.07 -0.04 1.64 2.06 3k9iA1 LEU 110 HB3 0.06 0.04 -0.10 -0.04 1.64 1.59 3k9iA1 LEU 110 HG -0.31 -0.10 -0.01 -0.04 1.64 1.18 3k9iA1 LEU 110 HD13 -0.23 0.01 -0.06 -0.04 0.93 0.61 3k9iA1 LEU 110 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 3k9iA1 ARG 111 H 0.17 0.29 -0.29 -0.55 8.46 8.09 3k9iA1 ARG 111 HA 0.16 0.03 0.45 -0.75 4.34 4.23 3k9iA1 ARG 111 HB2 0.10 0.10 0.12 -0.04 1.90 2.18 3k9iA1 ARG 111 HB3 0.10 -0.02 -0.00 -0.04 1.80 1.84 3k9iA1 ARG 111 HG2 0.07 -0.02 -0.02 -0.04 1.67 1.66 3k9iA1 ARG 111 HG3 0.10 0.05 -0.04 -0.04 1.67 1.73 3k9iA1 ARG 111 HD2 0.07 0.19 -0.07 -0.04 3.22 3.37 3k9iA1 ARG 111 HD3 0.07 -0.07 -0.06 -0.04 3.22 3.12 3k9iA1 VAL 112 H 0.13 0.51 -0.05 -0.55 8.24 8.29 3k9iA1 VAL 112 HA 0.01 -0.02 0.34 -0.75 4.13 3.71 3k9iA1 VAL 112 HB 0.05 0.11 0.20 -0.04 2.12 2.45 3k9iA1 VAL 112 HG13 -0.24 -0.02 -0.13 -0.04 0.97 0.54 3k9iA1 VAL 112 HG23 0.03 0.03 0.01 -0.04 0.95 0.97 3k9iA1 PHE 113 H 0.34 0.51 -0.10 -0.55 8.34 8.54 3k9iA1 PHE 113 HA 0.07 0.02 0.35 -0.75 4.62 4.30 3k9iA1 PHE 113 HB2 0.08 0.02 0.10 -0.04 3.15 3.31 3k9iA1 PHE 113 HB3 0.08 -0.01 -0.02 -0.04 3.06 3.07 3k9iA1 PHE 113 HD2 0.07 0.13 -0.01 -0.04 7.28 7.43 3k9iA1 PHE 113 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.33 3k9iA1 PHE 113 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.26 3k9iA1 TYR 114 H 0.31 0.63 -0.10 -0.55 8.29 8.58 3k9iA1 TYR 114 HA 0.09 -0.04 0.41 -0.75 4.56 4.26 3k9iA1 TYR 114 HB2 0.07 0.04 0.05 -0.04 3.06 3.18 3k9iA1 TYR 114 HB3 0.06 0.09 0.11 -0.04 2.98 3.20 3k9iA1 TYR 114 HD2 0.04 0.01 -0.06 -0.04 7.15 7.09 3k9iA1 TYR 114 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 3k9iA1 ALA 115 H 0.12 0.69 -0.19 -0.55 8.40 8.48 3k9iA1 ALA 115 HA -0.06 -0.10 0.31 -0.75 4.34 3.73 3k9iA1 ALA 115 HB3 0.00 0.05 0.14 -0.04 1.41 1.57 3k9iA1 VAL 117 HA 0.01 -0.12 0.35 -0.75 4.13 3.62 3k9iA1 VAL 117 HB -0.08 0.11 -0.01 -0.04 2.12 2.09 3k9iA1 VAL 117 HG13 0.07 -0.06 -0.10 -0.04 0.97 0.83 3k9iA1 VAL 117 HG23 0.16 0.08 -0.02 -0.04 0.95 1.13 3k9iA1 LEU 118 H -0.20 0.80 -0.80 -0.55 8.37 7.63 3k9iA1 LEU 118 HA -0.25 -0.06 0.35 -0.75 4.35 3.64 3k9iA1 LEU 118 HB2 -0.17 0.16 0.16 -0.04 1.64 1.74 3k9iA1 LEU 118 HB3 -0.18 -0.03 0.05 -0.04 1.64 1.44 3k9iA1 LEU 118 HG -0.82 0.23 -0.07 -0.04 1.64 0.94 3k9iA1 LEU 118 HD13 -0.21 -0.04 -0.22 -0.04 0.93 0.41 3k9iA1 LEU 118 HD23 -0.34 -0.04 -0.03 -0.04 0.89 0.44 3k9iA1 TYR 119 H 0.02 0.69 0.20 -0.55 8.29 8.65 3k9iA1 TYR 119 HA -0.09 -0.06 0.30 -0.75 4.56 3.95 3k9iA1 TYR 119 HB2 -0.01 -0.00 0.05 -0.04 3.06 3.05 3k9iA1 TYR 119 HB3 -0.07 0.08 -0.03 -0.04 2.98 2.92 3k9iA1 TYR 119 HD2 0.06 -0.02 -0.11 -0.04 7.15 7.04 3k9iA1 TYR 119 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.75 3k9iA1 ASN 120 H -0.12 0.20 -0.22 -0.55 8.53 7.85 3k9iA1 ASN 120 HA -0.53 0.02 0.34 -0.75 4.76 3.84 3k9iA1 ASN 120 HB2 -0.60 0.11 0.13 -0.04 2.88 2.48 3k9iA1 ASN 120 HB3 -2.04 -0.04 0.03 -0.04 2.79 0.70 3k9iA1 ASN 120 HD21 0.13 -0.00 -0.03 -0.04 7.03 7.09 3k9iA1 ASN 120 HD22 -0.15 -0.00 0.02 -0.04 7.74 7.57 3k9iA1 LEU 121 H -0.31 0.61 -0.18 -0.55 8.37 7.94 3k9iA1 LEU 121 HA -0.21 0.05 0.59 -0.75 4.35 4.02 3k9iA1 LEU 121 HB2 -0.21 0.06 0.08 -0.04 1.64 1.53 3k9iA1 LEU 121 HB3 -0.15 -0.06 0.07 -0.04 1.64 1.46 3k9iA1 LEU 121 HG -0.09 0.04 -0.08 -0.04 1.64 1.46 3k9iA1 LEU 121 HD13 -0.07 0.00 -0.14 -0.04 0.93 0.68 3k9iA1 LEU 121 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.73 3k9iA1 GLY 122 H -0.57 0.47 -0.46 -0.55 8.43 7.33 3k9iA1 GLY 122 HA2 -1.44 0.03 0.31 -0.51 4.01 2.40 3k9iA1 GLY 122 HA3 -0.52 0.08 0.51 -0.51 4.01 3.56 3k9iA1 ARG 123 H -0.43 0.65 -0.13 -0.55 8.46 7.99 3k9iA1 ARG 123 HA -0.22 0.09 0.65 -0.75 4.34 4.11 3k9iA1 ARG 123 HB2 -0.20 0.00 0.18 -0.04 1.90 1.84 3k9iA1 ARG 123 HB3 -0.13 -0.09 0.11 -0.04 1.80 1.65 3k9iA1 ARG 123 HG2 -0.20 0.09 -0.31 -0.04 1.67 1.21 3k9iA1 ARG 123 HG3 -0.18 0.03 -0.04 -0.04 1.67 1.43 3k9iA1 ARG 123 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.04 3k9iA1 ARG 123 HD3 -0.09 0.04 -0.04 -0.04 3.22 3.08 3k9iA1 TYR 124 H -0.32 0.41 -0.24 -0.55 8.29 7.60 3k9iA1 TYR 124 HA -0.01 0.08 0.17 -0.75 4.56 4.04 3k9iA1 TYR 124 HB2 -0.03 -0.01 0.07 -0.04 3.06 3.05 3k9iA1 TYR 124 HB3 0.00 0.01 -0.00 -0.04 2.98 2.95 3k9iA1 TYR 124 HD2 -0.01 -0.03 0.02 -0.04 7.15 7.09 3k9iA1 TYR 124 HE2 -0.36 0.04 0.05 -0.04 6.85 6.54 3k9iA1 GLU 125 H 0.07 0.14 -0.05 -0.55 8.60 8.21 3k9iA1 GLU 125 HA 0.04 0.08 0.33 -0.75 4.29 3.98 3k9iA1 GLU 125 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 3k9iA1 GLU 125 HB3 0.00 0.02 0.04 -0.04 1.99 2.00 3k9iA1 GLU 125 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 3k9iA1 GLU 125 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 3k9iA1 GLN 126 H -0.02 0.09 -0.32 -0.55 8.47 7.67 3k9iA1 GLN 126 HA 0.00 0.06 0.29 -0.75 4.36 3.96 3k9iA1 GLN 126 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.12 3k9iA1 GLN 126 HB3 -0.06 0.09 0.04 -0.04 2.02 2.05 3k9iA1 GLN 126 HG2 0.01 0.01 -0.10 -0.04 2.40 2.28 3k9iA1 GLN 126 HG3 0.02 -0.00 0.04 -0.04 2.39 2.41 3k9iA1 GLN 126 HE21 0.17 0.01 -0.03 -0.04 6.97 7.07 3k9iA1 GLN 126 HE22 0.16 0.00 -0.04 -0.04 7.69 7.77 3k9iA1 GLY 127 H -0.02 0.40 -0.29 -0.55 8.43 7.97 3k9iA1 GLY 127 HA2 -0.03 0.04 0.44 -0.51 4.01 3.95 3k9iA1 GLY 127 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 3k9iA1 VAL 128 H 0.05 0.69 0.08 -0.55 8.24 8.51 3k9iA1 VAL 128 HA 0.01 -0.02 0.50 -0.75 4.13 3.87 3k9iA1 VAL 128 HB 0.02 0.10 0.14 -0.04 2.12 2.34 3k9iA1 VAL 128 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 3k9iA1 VAL 128 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 3k9iA1 GLU 129 H 0.01 0.63 -0.17 -0.55 8.60 8.52 3k9iA1 GLU 129 HA 0.01 0.04 0.41 -0.75 4.29 4.00 3k9iA1 GLU 129 HB2 0.00 0.13 0.16 -0.04 2.09 2.35 3k9iA1 GLU 129 HB3 0.01 0.08 0.18 -0.04 1.99 2.22 3k9iA1 GLU 129 HG2 0.02 -0.02 -0.26 -0.04 2.34 2.04 3k9iA1 GLU 129 HG3 0.01 -0.08 -0.18 -0.04 2.34 2.05 3k9iA1 LEU 130 H 0.02 0.49 -0.23 -0.55 8.37 8.10 3k9iA1 LEU 130 HA 0.04 -0.01 0.23 -0.75 4.35 3.87 3k9iA1 LEU 130 HB2 0.06 0.11 0.15 -0.04 1.64 1.92 3k9iA1 LEU 130 HB3 0.04 0.12 0.18 -0.04 1.64 1.94 3k9iA1 LEU 130 HG 0.09 -0.04 -0.12 -0.04 1.64 1.52 3k9iA1 LEU 130 HD13 0.08 -0.02 0.02 -0.04 0.93 0.96 3k9iA1 LEU 130 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.02 3k9iA1 LEU 131 H 0.02 0.49 -0.16 -0.55 8.37 8.17 3k9iA1 LEU 131 HA 0.02 0.01 0.40 -0.75 4.35 4.02 3k9iA1 LEU 131 HB2 -0.00 0.07 0.16 -0.04 1.64 1.83 3k9iA1 LEU 131 HB3 -0.01 -0.08 0.06 -0.04 1.64 1.57 3k9iA1 LEU 131 HG -0.00 0.18 0.09 -0.04 1.64 1.86 3k9iA1 LEU 131 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 3k9iA1 LEU 131 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 3k9iA1 LEU 132 H 0.02 0.69 -0.08 -0.55 8.37 8.45 3k9iA1 LEU 132 HA 0.02 -0.05 0.43 -0.75 4.35 3.99 3k9iA1 LEU 132 HB2 0.03 0.20 0.16 -0.04 1.64 1.98 3k9iA1 LEU 132 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.55 3k9iA1 LEU 132 HG 0.01 0.08 0.07 -0.04 1.64 1.76 3k9iA1 LEU 132 HD13 0.02 0.00 -0.06 -0.04 0.93 0.84 3k9iA1 LEU 132 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 3k9iA1 LYS 133 H 0.03 0.65 -0.16 -0.55 8.42 8.39 3k9iA1 LYS 133 HA 0.04 -0.00 0.40 -0.75 4.32 4.00 3k9iA1 LYS 133 HB2 0.04 0.10 0.11 -0.04 1.87 2.08 3k9iA1 LYS 133 HB3 0.04 -0.05 0.01 -0.04 1.79 1.74 3k9iA1 LYS 133 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 3k9iA1 LYS 133 HG3 0.03 0.17 -0.03 -0.04 1.46 1.59 3k9iA1 LYS 133 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 3k9iA1 LYS 133 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 3k9iA1 LYS 133 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.85 3k9iA1 LYS 133 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 3k9iA1 ILE 134 H 0.03 0.53 -0.22 -0.55 8.25 8.05 3k9iA1 ILE 134 HA 0.03 0.01 0.31 -0.75 4.18 3.78 3k9iA1 ILE 134 HB 0.02 0.13 0.19 -0.04 1.89 2.19 3k9iA1 ILE 134 HG12 0.05 -0.08 0.00 -0.04 1.49 1.42 3k9iA1 ILE 134 HG13 0.05 0.16 0.05 -0.04 1.21 1.42 3k9iA1 ILE 134 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.71 3k9iA1 ILE 134 HD13 0.05 -0.04 -0.18 -0.04 0.88 0.67 3k9iA1 ILE 135 H 0.02 0.62 -0.09 -0.55 8.25 8.26 3k9iA1 ILE 135 HA 0.02 -0.04 0.40 -0.75 4.18 3.81 3k9iA1 ILE 135 HB 0.03 0.13 0.18 -0.04 1.89 2.19 3k9iA1 ILE 135 HG12 0.01 -0.10 0.02 -0.04 1.49 1.38 3k9iA1 ILE 135 HG13 0.01 0.15 0.09 -0.04 1.21 1.42 3k9iA1 ILE 135 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 3k9iA1 ILE 135 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 3k9iA1 ALA 136 H 0.04 0.66 -0.08 -0.55 8.40 8.47 3k9iA1 ALA 136 HA 0.05 -0.04 0.36 -0.75 4.34 3.95 3k9iA1 ALA 136 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3k9iA1 GLU 137 H 0.03 0.46 -0.31 -0.55 8.60 8.24 3k9iA1 GLU 137 HA 0.03 0.08 0.56 -0.75 4.29 4.21 3k9iA1 GLU 137 HB2 0.03 0.10 0.11 -0.04 2.09 2.28 3k9iA1 GLU 137 HB3 0.03 -0.07 0.07 -0.04 1.99 1.97 3k9iA1 GLU 137 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 3k9iA1 GLU 137 HG3 0.03 -0.05 -0.09 -0.04 2.34 2.20 3k9iA1 THR 138 H 0.03 0.34 -0.19 -0.55 8.28 7.91 3k9iA1 THR 138 HA 0.02 0.21 0.98 -0.75 4.39 4.84 3k9iA1 THR 138 HB 0.01 -0.11 0.12 -0.04 4.32 4.30 3k9iA1 THR 138 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 3k9iA1 SER 139 H 0.02 0.43 0.03 -0.55 8.46 8.40 3k9iA1 SER 139 HA 0.02 -0.02 0.47 -0.75 4.49 4.20 3k9iA1 SER 139 HB2 0.03 0.14 0.15 -0.04 3.95 4.23 3k9iA1 SER 139 HB3 0.03 0.03 0.05 -0.04 3.93 4.01 3k9iA1 ASP 140 H 0.01 0.14 0.23 -0.55 8.40 8.23 3k9iA1 ASP 140 HA 0.01 0.13 0.50 -0.75 4.63 4.52 3k9iA1 ASP 140 HB2 0.01 -0.10 0.13 -0.04 2.71 2.71 3k9iA1 ASP 140 HB3 0.01 -0.03 -0.10 -0.04 2.70 2.54 3k9iA1 ASP 141 H 0.02 0.04 -0.11 -0.55 8.40 7.80 3k9iA1 ASP 141 HA 0.02 0.01 0.21 -0.75 4.63 4.12 3k9iA1 ASP 141 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 3k9iA1 ASP 141 HB3 0.03 0.02 0.11 -0.04 2.70 2.81 3k9iA1 GLU 142 H 0.02 0.14 0.17 -0.55 8.60 8.39 3k9iA1 GLU 142 HA 0.02 0.17 0.50 -0.75 4.29 4.22 3k9iA1 GLU 142 HB2 0.02 -0.08 0.17 -0.04 2.09 2.16 3k9iA1 GLU 142 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 3k9iA1 GLU 142 HG2 0.01 0.06 0.09 -0.04 2.34 2.47 3k9iA1 GLU 142 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 3k9iA1 THR 143 H 0.05 0.07 -0.12 -0.55 8.28 7.72 3k9iA1 THR 143 HA 0.12 0.10 0.35 -0.75 4.39 4.21 3k9iA1 THR 143 HB 0.15 0.06 0.04 -0.04 4.32 4.53 3k9iA1 THR 143 HG23 0.06 0.00 0.04 -0.04 1.22 1.28 3k9iA1 ILE 144 H 0.07 0.05 -0.28 -0.55 8.25 7.54 3k9iA1 ILE 144 HA 0.15 0.04 0.31 -0.75 4.18 3.93 3k9iA1 ILE 144 HB 0.05 0.04 0.04 -0.04 1.89 1.98 3k9iA1 ILE 144 HG12 0.05 0.03 -0.04 -0.04 1.49 1.49 3k9iA1 ILE 144 HG13 0.05 -0.10 -0.03 -0.04 1.21 1.08 3k9iA1 ILE 144 HG23 0.06 0.03 -0.22 -0.04 0.93 0.75 3k9iA1 ILE 144 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.84 3k9iA1 GLN 145 H 0.05 0.57 -0.11 -0.55 8.47 8.44 3k9iA1 GLN 145 HA 0.04 0.06 0.52 -0.75 4.36 4.23 3k9iA1 GLN 145 HB2 0.02 0.04 0.12 -0.04 2.15 2.29 3k9iA1 GLN 145 HB3 0.02 -0.05 0.05 -0.04 2.02 1.99 3k9iA1 GLN 145 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 3k9iA1 GLN 145 HG3 0.03 0.09 -0.10 -0.04 2.39 2.36 3k9iA1 GLN 145 HE21 0.01 -0.14 0.00 -0.04 6.97 6.80 3k9iA1 GLN 145 HE22 0.02 0.39 0.03 -0.04 7.69 8.09 3k9iA1 SER 146 H 0.03 0.55 -0.17 -0.55 8.46 8.32 3k9iA1 SER 146 HA -0.09 0.01 0.51 -0.75 4.49 4.17 3k9iA1 SER 146 HB2 -0.08 -0.03 0.11 -0.04 3.95 3.91 3k9iA1 SER 146 HB3 -0.07 0.13 0.18 -0.04 3.93 4.14 3k9iA1 TYR 147 H 0.17 0.41 -0.30 -0.55 8.29 8.03 3k9iA1 TYR 147 HA 0.05 0.11 0.82 -0.75 4.56 4.80 3k9iA1 TYR 147 HB2 0.05 0.09 0.09 -0.04 3.06 3.24 3k9iA1 TYR 147 HB3 0.08 -0.12 0.15 -0.04 2.98 3.05 3k9iA1 TYR 147 HD2 0.06 0.16 0.03 -0.04 7.15 7.36 3k9iA1 TYR 147 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 3k9iA1 LYS 148 H 0.07 0.44 -0.29 -0.55 8.42 8.08 3k9iA1 LYS 148 HA 0.09 0.00 0.35 -0.75 4.32 4.01 3k9iA1 LYS 148 HB2 0.05 0.07 0.22 -0.04 1.87 2.16 3k9iA1 LYS 148 HB3 0.03 0.02 0.17 -0.04 1.79 1.97 3k9iA1 LYS 148 HG2 0.04 -0.08 -0.20 -0.04 1.46 1.18 3k9iA1 LYS 148 HG3 0.05 -0.06 0.04 -0.04 1.46 1.45 3k9iA1 LYS 148 HD2 0.03 0.15 0.09 -0.04 1.69 1.92 3k9iA1 LYS 148 HD3 0.02 -0.06 0.03 -0.04 1.68 1.64 3k9iA1 LYS 148 HE2 0.03 -0.10 -0.05 -0.04 2.99 2.83 3k9iA1 LYS 148 HE3 0.03 0.02 -0.13 -0.04 2.99 2.86 3k9iA1 GLN 149 H 0.04 0.19 -0.19 -0.55 8.47 7.97 3k9iA1 GLN 149 HA 0.05 0.08 0.34 -0.75 4.36 4.08 3k9iA1 GLN 149 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 3k9iA1 GLN 149 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 3k9iA1 GLN 149 HG2 0.01 0.03 0.04 -0.04 2.40 2.43 3k9iA1 GLN 149 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 3k9iA1 GLN 149 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 3k9iA1 GLN 149 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 3k9iA1 ALA 150 H 0.12 0.14 -0.18 -0.55 8.40 7.94 3k9iA1 ALA 150 HA 0.10 0.02 0.44 -0.75 4.34 4.15 3k9iA1 ALA 150 HB3 0.34 0.04 0.11 -0.04 1.41 1.86 3k9iA1 ILE 151 H 0.18 0.62 -0.13 -0.55 8.25 8.37 3k9iA1 ILE 151 HA 0.20 -0.01 0.34 -0.75 4.18 3.95 3k9iA1 ILE 151 HB 0.11 0.13 0.15 -0.04 1.89 2.24 3k9iA1 ILE 151 HG12 0.09 -0.05 -0.01 -0.04 1.49 1.47 3k9iA1 ILE 151 HG13 0.17 0.04 -0.01 -0.04 1.21 1.37 3k9iA1 ILE 151 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 3k9iA1 ILE 151 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 3k9iA1 LEU 152 H 0.10 0.67 0.04 -0.55 8.37 8.63 3k9iA1 LEU 152 HA 0.06 -0.01 0.36 -0.75 4.35 4.01 3k9iA1 LEU 152 HB2 0.08 0.09 0.12 -0.04 1.64 1.89 3k9iA1 LEU 152 HB3 0.06 -0.05 -0.02 -0.04 1.64 1.60 3k9iA1 LEU 152 HG 0.06 0.08 0.08 -0.04 1.64 1.82 3k9iA1 LEU 152 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 3k9iA1 LEU 152 HD23 0.04 -0.01 0.01 -0.04 0.89 0.90 3k9iA1 PHE 153 H 0.17 0.41 -0.47 -0.55 8.34 7.90 3k9iA1 PHE 153 HA -0.05 0.03 0.51 -0.75 4.62 4.35 3k9iA1 PHE 153 HB2 -0.10 -0.02 0.07 -0.04 3.15 3.05 3k9iA1 PHE 153 HB3 -0.25 0.10 0.19 -0.04 3.06 3.06 3k9iA1 PHE 153 HD2 -0.70 0.02 -0.04 -0.04 7.28 6.52 3k9iA1 PHE 153 HE2 -0.18 -0.02 -0.06 -0.04 7.38 7.08 3k9iA1 PHE 153 HZ 0.07 -0.03 -0.06 -0.04 7.32 7.26 3k9iA1 TYR 154 H 0.10 0.65 0.04 -0.55 8.29 8.53 3k9iA1 TYR 154 HA -0.38 0.05 0.46 -0.75 4.56 3.94 3k9iA1 TYR 154 HB2 0.01 0.09 0.12 -0.04 3.06 3.25 3k9iA1 TYR 154 HB3 -0.08 -0.06 0.00 -0.04 2.98 2.80 3k9iA1 TYR 154 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.03 3k9iA1 TYR 154 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 3k9iA1 ALA 155 H 0.04 0.47 -0.32 -0.55 8.40 8.04 3k9iA1 ALA 155 HA 0.02 -0.03 0.23 -0.75 4.34 3.80 3k9iA1 ALA 155 HB3 0.02 0.05 0.04 -0.04 1.41 1.49 3k9iA1 ASP 156 H -0.08 0.31 -0.30 -0.55 8.40 7.77 3k9iA1 ASP 156 HA -0.03 0.16 0.96 -0.75 4.63 4.97 3k9iA1 ASP 156 HB2 -0.03 -0.04 0.17 -0.04 2.71 2.77 3k9iA1 ASP 156 HB3 -0.02 -0.00 -0.03 -0.04 2.70 2.61 3k9iA1 LYS 157 H -0.09 0.60 -0.27 -0.55 8.42 8.10 3k9iA1 LYS 157 HA -0.09 0.11 0.78 -0.75 4.32 4.36 3k9iA1 LYS 157 HB2 -0.32 0.14 0.07 -0.04 1.87 1.72 3k9iA1 LYS 157 HB3 -0.21 -0.08 0.15 -0.04 1.79 1.61 3k9iA1 LYS 157 HG2 -0.17 -0.03 -0.05 -0.04 1.46 1.17 3k9iA1 LYS 157 HG3 -0.22 -0.08 -0.47 -0.04 1.46 0.65 3k9iA1 LYS 157 HD2 -1.22 0.09 -0.03 -0.04 1.69 0.49 3k9iA1 LYS 157 HD3 -0.39 -0.09 -0.03 -0.04 1.68 1.13 3k9iA1 LYS 157 HE2 -0.37 0.17 0.04 -0.04 2.99 2.79 3k9iA1 LYS 157 HE3 -0.30 -0.08 -0.00 -0.04 2.99 2.57 3k9iA1 LEU 158 H -0.05 0.15 -0.04 -0.55 8.37 7.88 3k9iA1 LEU 158 HA -0.07 0.11 0.24 -0.75 4.35 3.88 3k9iA1 LEU 158 HB2 -0.04 -0.07 0.08 -0.04 1.64 1.57 3k9iA1 LEU 158 HB3 -0.05 -0.01 0.00 -0.04 1.64 1.54 3k9iA1 LEU 158 HG -0.02 0.14 0.01 -0.04 1.64 1.73 3k9iA1 LEU 158 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3k9iA1 LEU 158 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 3k9iA1 ASP 159 H -0.05 0.01 -0.25 -0.55 8.40 7.57 3k9iA1 ASP 159 HA -0.06 0.10 0.52 -0.75 4.63 4.44 3k9iA1 ASP 159 HB2 -0.03 -0.00 -0.04 -0.04 2.71 2.59 3k9iA1 ASP 159 HB3 -0.03 0.00 0.09 -0.04 2.70 2.72 3k9iA1 GLU 160 H -0.08 0.62 -0.31 -0.55 8.60 8.27 3k9iA1 GLU 160 HA -0.05 0.05 0.62 -0.75 4.29 4.16 3k9iA1 GLU 160 HB2 -0.10 0.13 0.06 -0.04 2.09 2.13 3k9iA1 GLU 160 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.87 3k9iA1 GLU 160 HG2 -0.06 -0.08 -0.01 -0.04 2.34 2.14 3k9iA1 GLU 160 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.26 3k9iA1 THR 161 H -0.04 0.20 0.19 -0.55 8.28 8.07 3k9iA1 THR 161 HA -0.26 0.12 0.70 -0.75 4.39 4.20 3k9iA1 THR 161 HB -0.06 0.06 0.03 -0.04 4.32 4.31 3k9iA1 THR 161 HG23 -0.09 0.02 -0.25 -0.04 1.22 0.86 3k9iA1 TRP 162 H -0.21 0.13 0.12 -0.55 7.97 7.46 3k9iA1 TRP 162 HA 0.05 0.12 0.81 -0.75 4.62 4.84 3k9iA1 TRP 162 HB2 0.04 0.04 -0.01 -0.04 3.23 3.26 3k9iA1 TRP 162 HB3 0.06 -0.01 0.09 -0.04 3.23 3.33 3k9iA1 TRP 162 HD1 0.04 0.03 0.01 -0.04 7.22 7.26 3k9iA1 TRP 162 HE1 0.07 -0.00 0.00 -0.04 10.20 10.23 3k9iA1 TRP 162 HE3 0.12 -0.01 -0.05 -0.04 7.59 7.62 3k9iA1 TRP 162 HZ2 0.20 -0.01 -0.01 -0.04 7.44 7.58 3k9iA1 TRP 162 HZ3 0.19 0.01 -0.04 -0.04 7.13 7.24 3k9iA1 TRP 162 HH2 0.22 -0.00 -0.03 -0.04 7.19 7.34 3k9iA1 LYS 163 H 0.21 0.07 0.07 -0.55 8.42 8.21 3k9iA1 LYS 163 HA 0.10 0.20 0.46 -0.75 4.32 4.33