============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 7 0.840 21.592 14.269 40.057 -99.200 -91.000 TRP 8 1.040 23.429 15.615 44.301 -99.200 -91.000 TRP6 8 1.020 24.166 14.161 46.007 -99.200 -91.000 HIS 10 0.900 24.950 11.055 37.507 -99.200 -91.000 PHE 16 1.000 29.232 5.046 27.001 -99.200 -91.000 HIS 43 0.900 29.040 19.834 49.226 -99.200 -91.000 HIS 46 0.900 19.650 20.215 46.043 -99.200 -91.000 TYR 51 0.840 24.017 12.665 51.470 -99.200 -91.000 TYR 55 0.840 29.781 6.842 41.051 -99.200 -91.000 HIS 56 0.900 26.726 -1.660 42.891 -99.200 -91.000 TYR 79 0.840 48.106 4.306 44.693 -99.200 -91.000 PHE 81 1.000 40.863 -2.775 41.343 -99.200 -91.000 PHE 82 1.000 37.112 -3.052 45.923 -99.200 -91.000 HIS 84 0.900 41.791 3.257 38.936 -99.200 -91.000 TRP 89 1.040 34.877 -0.532 39.425 -99.200 -91.000 TRP6 89 1.020 35.832 -2.139 40.866 -99.200 -91.000 PHE 98 1.000 30.558 0.848 31.009 -99.200 -91.000 HIS 99 0.900 23.796 -0.918 27.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ok4D1 GLU 71 HA 0.01 0.01 0.18 -0.75 4.29 3.74 2ok4D1 GLU 71 HB2 0.08 0.01 0.03 -0.04 2.09 2.17 2ok4D1 GLU 71 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 2ok4D1 GLU 71 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 2ok4D1 GLU 71 HG3 -0.18 -0.05 -0.27 -0.04 2.34 1.79 2ok4D1 VAL 72 H -0.20 0.25 0.11 -0.55 8.24 7.85 2ok4D1 VAL 72 HA -0.85 0.00 0.53 -0.75 4.13 3.05 2ok4D1 VAL 72 HB -0.22 0.00 0.10 -0.04 2.12 1.95 2ok4D1 VAL 72 HG13 -0.57 0.00 0.05 -0.04 0.97 0.41 2ok4D1 VAL 72 HG23 -0.10 0.01 -0.02 -0.04 0.95 0.80 2ok4D1 ASN 73 H -0.04 0.18 -0.30 -0.55 8.53 7.83 2ok4D1 ASN 73 HA 0.03 0.13 0.52 -0.75 4.76 4.68 2ok4D1 ASN 73 HB2 -0.00 0.03 -0.02 -0.04 2.88 2.84 2ok4D1 ASN 73 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2ok4D1 ASN 73 HD21 -0.01 0.12 -0.05 -0.04 7.03 7.05 2ok4D1 ASN 73 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.67 2ok4D1 SER 74 H 0.07 0.28 -0.52 -0.55 8.46 7.75 2ok4D1 SER 74 HA 0.07 0.17 0.82 -0.75 4.49 4.80 2ok4D1 SER 74 HB2 0.06 0.05 0.01 -0.04 3.95 4.04 2ok4D1 SER 74 HB3 0.11 0.20 0.10 -0.04 3.93 4.30 2ok4D1 CYS 75 H 0.08 0.20 0.12 -0.55 8.50 8.35 2ok4D1 CYS 75 HA 0.13 0.13 0.41 -0.75 4.58 4.49 2ok4D1 CYS 75 HB2 0.05 -0.02 0.06 -0.04 2.97 3.02 2ok4D1 CYS 75 HB3 0.04 -0.01 0.08 -0.04 2.97 3.04 2ok4D1 ASP 76 H 0.12 -0.02 -0.41 -0.55 8.40 7.54 2ok4D1 ASP 76 HA 0.10 0.18 0.52 -0.75 4.63 4.67 2ok4D1 ASP 76 HB2 0.10 -0.03 -0.02 -0.04 2.71 2.71 2ok4D1 ASP 76 HB3 0.09 0.02 0.04 -0.04 2.70 2.81 2ok4D1 TYR 77 H 0.25 0.39 -0.34 -0.55 8.29 8.03 2ok4D1 TYR 77 HA 0.05 0.00 0.43 -0.75 4.56 4.30 2ok4D1 TYR 77 HB2 -0.01 0.28 0.19 -0.04 3.06 3.48 2ok4D1 TYR 77 HB3 -0.26 0.07 0.08 -0.04 2.98 2.84 2ok4D1 TYR 77 HD2 -0.56 0.08 -0.03 -0.04 7.15 6.60 2ok4D1 TYR 77 HE2 -0.12 0.05 -0.01 -0.04 6.85 6.73 2ok4D1 TRP 78 H -0.22 0.10 0.17 -0.55 7.97 7.46 2ok4D1 TRP 78 HA -0.14 0.17 0.06 -0.75 4.62 3.96 2ok4D1 TRP 78 HB2 -0.15 0.24 0.13 -0.04 3.23 3.41 2ok4D1 TRP 78 HB3 -0.21 0.00 0.20 -0.04 3.23 3.18 2ok4D1 TRP 78 HD1 -0.37 0.01 0.09 -0.04 7.22 6.90 2ok4D1 TRP 78 HE1 -0.11 0.01 -0.00 -0.04 10.20 10.06 2ok4D1 TRP 78 HE3 -0.09 0.03 -0.61 -0.04 7.59 6.87 2ok4D1 TRP 78 HZ2 -0.28 0.01 -0.05 -0.04 7.44 7.08 2ok4D1 TRP 78 HZ3 0.02 0.08 -0.23 -0.04 7.13 6.96 2ok4D1 TRP 78 HH2 -0.54 0.01 -0.11 -0.04 7.19 6.51 2ok4D1 ARG 79 H -1.83 0.03 -0.33 -0.55 8.46 5.77 2ok4D1 ARG 79 HA -0.97 0.08 0.28 -0.75 4.34 2.97 2ok4D1 ARG 79 HB2 -0.73 0.00 -0.07 -0.04 1.90 1.06 2ok4D1 ARG 79 HB3 -0.64 0.00 -0.01 -0.04 1.80 1.11 2ok4D1 ARG 79 HG2 -2.98 0.00 -0.08 -0.04 1.67 -1.43 2ok4D1 ARG 79 HG3 -2.22 -0.07 -0.01 -0.04 1.67 -0.68 2ok4D1 ARG 79 HD2 -0.22 0.01 -0.00 -0.04 3.22 2.96 2ok4D1 ARG 79 HD3 -0.49 0.00 -0.04 -0.04 3.22 2.66 2ok4D1 HIS 80 H -0.29 0.57 -0.47 -0.55 8.41 7.67 2ok4D1 HIS 80 HA 0.16 0.11 0.51 -0.75 4.63 4.65 2ok4D1 HIS 80 HB2 0.05 0.26 0.03 -0.04 3.26 3.57 2ok4D1 HIS 80 HB3 0.03 -0.08 0.14 -0.04 3.20 3.25 2ok4D1 HIS 80 HD2 0.13 0.30 -0.02 -0.04 6.97 7.34 2ok4D1 HIS 80 HE1 0.09 -0.09 -0.03 -0.04 7.75 7.67 2ok4D1 CYS 81 H 0.12 0.25 -0.57 -0.55 8.50 7.75 2ok4D1 CYS 81 HA 0.07 0.07 0.12 -0.75 4.58 4.08 2ok4D1 CYS 81 HB2 0.10 -0.08 0.13 -0.04 2.97 3.07 2ok4D1 CYS 81 HB3 0.12 0.22 0.08 -0.04 2.97 3.35 2ok4D1 ALA 82 H -0.01 0.07 -0.48 -0.55 8.40 7.43 2ok4D1 ALA 82 HA -0.11 0.27 0.37 -0.75 4.34 4.12 2ok4D1 ALA 82 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.36 2ok4D1 VAL 83 H -0.23 0.32 -0.17 -0.55 8.24 7.62 2ok4D1 VAL 83 HA -0.51 0.12 0.65 -0.75 4.13 3.63 2ok4D1 VAL 83 HB -0.13 0.03 0.08 -0.04 2.12 2.06 2ok4D1 VAL 83 HG13 -0.14 -0.01 -0.30 -0.04 0.97 0.48 2ok4D1 VAL 83 HG23 -0.14 -0.02 -0.13 -0.04 0.95 0.62 2ok4D1 ASP 84 H -0.23 0.25 0.05 -0.55 8.40 7.92 2ok4D1 ASP 84 HA -0.17 0.24 0.83 -0.75 4.63 4.77 2ok4D1 ASP 84 HB2 -0.17 -0.02 -0.01 -0.04 2.71 2.47 2ok4D1 ASP 84 HB3 -0.21 0.14 0.28 -0.04 2.70 2.87 2ok4D1 GLY 85 H -0.20 0.56 0.15 -0.55 8.43 8.39 2ok4D1 GLY 85 HA2 -0.41 0.04 0.34 -0.51 4.01 3.47 2ok4D1 GLY 85 HA3 -0.03 0.05 0.42 -0.51 4.01 3.93 2ok4D1 PHE 86 H 0.15 0.12 0.13 -0.55 8.34 8.19 2ok4D1 PHE 86 HA -0.02 0.31 0.74 -0.75 4.62 4.90 2ok4D1 PHE 86 HB2 -0.15 -0.02 0.18 -0.04 3.15 3.11 2ok4D1 PHE 86 HB3 -0.09 0.33 -0.00 -0.04 3.06 3.26 2ok4D1 PHE 86 HD2 -0.08 0.16 -0.23 -0.04 7.28 7.09 2ok4D1 PHE 86 HE2 0.09 0.07 -0.09 -0.04 7.38 7.41 2ok4D1 PHE 86 HZ 0.05 0.06 -0.05 -0.04 7.32 7.34 2ok4D1 LEU 87 H 0.04 0.58 0.27 -0.55 8.37 8.71 2ok4D1 LEU 87 HA -0.07 0.18 0.50 -0.75 4.35 4.20 2ok4D1 LEU 87 HB2 -0.04 -0.05 0.13 -0.04 1.64 1.64 2ok4D1 LEU 87 HB3 -0.13 -0.10 0.02 -0.04 1.64 1.39 2ok4D1 LEU 87 HG -0.09 0.25 0.10 -0.04 1.64 1.86 2ok4D1 LEU 87 HD13 -0.05 0.04 -0.23 -0.04 0.93 0.65 2ok4D1 LEU 87 HD23 -0.59 -0.01 -0.09 -0.04 0.89 0.16 2ok4D1 CYS 88 H -0.00 0.60 0.24 -0.55 8.50 8.78 2ok4D1 CYS 88 HA -0.04 0.09 0.23 -0.75 4.58 4.10 2ok4D1 CYS 88 HB2 0.02 0.07 -0.07 -0.04 2.97 2.95 2ok4D1 CYS 88 HB3 0.02 0.02 -0.05 -0.04 2.97 2.91 2ok4D1 SER 89 H -0.00 0.09 -0.48 -0.55 8.46 7.51 2ok4D1 SER 89 HA -0.00 0.27 0.02 -0.75 4.49 4.02 2ok4D1 SER 89 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.89 2ok4D1 SER 89 HB3 0.01 -0.18 -0.15 -0.04 3.93 3.57 2ok4D1 CYS 90 H -0.02 0.50 -0.49 -0.55 8.50 7.95 2ok4D1 CYS 90 HA -0.02 0.14 0.76 -0.75 4.58 4.72 2ok4D1 CYS 90 HB2 -0.01 0.22 -0.11 -0.04 2.97 3.03 2ok4D1 CYS 90 HB3 -0.02 -0.05 0.04 -0.04 2.97 2.90 2ok4D1 CYS 91 H -0.02 0.42 -0.38 -0.55 8.50 7.96 2ok4D1 CYS 91 HA -0.05 0.20 0.66 -0.75 4.58 4.63 2ok4D1 CYS 91 HB2 -0.07 0.02 0.05 -0.04 2.97 2.92 2ok4D1 CYS 91 HB3 -0.13 0.02 0.09 -0.04 2.97 2.92 2ok4D1 GLY 92 H -0.01 0.15 -0.22 -0.55 8.43 7.81 2ok4D1 GLY 92 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 2ok4D1 GLY 92 HA3 0.01 0.15 0.69 -0.51 4.01 4.35 2ok4D1 GLY 93 H 0.01 0.20 -0.17 -0.55 8.43 7.92 2ok4D1 GLY 93 HA2 0.01 0.19 0.56 -0.51 4.01 4.26 2ok4D1 GLY 93 HA3 0.02 0.10 0.09 -0.51 4.01 3.71 2ok4D1 THR 94 H 0.01 0.52 0.10 -0.55 8.28 8.35 2ok4D1 THR 94 HA 0.00 0.21 0.65 -0.75 4.39 4.50 2ok4D1 THR 94 HB -0.00 -0.08 0.16 -0.04 4.32 4.35 2ok4D1 THR 94 HG23 -0.00 0.06 -0.25 -0.04 1.22 0.99 2ok4D1 THR 95 H 0.01 0.19 0.13 -0.55 8.28 8.06 2ok4D1 THR 95 HA 0.07 0.00 0.41 -0.75 4.39 4.12 2ok4D1 THR 95 HB 0.02 0.00 0.03 -0.04 4.32 4.33 2ok4D1 THR 95 HG23 0.14 0.04 0.11 -0.04 1.22 1.46 2ok4D1 THR 96 H 0.01 0.00 -0.41 -0.55 8.28 7.34 2ok4D1 THR 96 HA 0.00 0.24 0.83 -0.75 4.39 4.71 2ok4D1 THR 96 HB -0.02 0.07 0.13 -0.04 4.32 4.46 2ok4D1 THR 96 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.98 2ok4D1 THR 97 H 0.01 0.19 -0.18 -0.55 8.28 7.76 2ok4D1 THR 97 HA -0.00 0.23 0.79 -0.75 4.39 4.66 2ok4D1 THR 97 HB -0.00 0.15 0.00 -0.04 4.32 4.42 2ok4D1 THR 97 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.93 2ok4D1 CYS 98 H 0.01 0.15 0.07 -0.55 8.50 8.18 2ok4D1 CYS 98 HA 0.04 0.06 0.38 -0.75 4.58 4.30 2ok4D1 CYS 98 HB2 0.02 0.00 0.06 -0.04 2.97 3.01 2ok4D1 CYS 98 HB3 0.03 0.15 -0.12 -0.04 2.97 2.99 2ok4D1 PRO 99 HA 0.02 0.22 0.25 -0.51 4.44 4.42 2ok4D1 PRO 99 HB2 0.10 -0.00 -0.13 -0.04 2.28 2.20 2ok4D1 PRO 99 HB3 0.08 0.26 -0.02 -0.04 2.02 2.30 2ok4D1 PRO 99 HG2 0.17 0.00 -0.06 -0.04 2.03 2.11 2ok4D1 PRO 99 HG3 0.05 -0.07 -0.23 -0.04 2.03 1.73 2ok4D1 PRO 99 HD2 0.13 0.02 0.06 -0.04 3.68 3.85 2ok4D1 PRO 99 HD3 0.05 0.07 0.10 -0.04 3.65 3.84 2ok4D1 PRO 100 HA -0.02 -0.01 0.39 -0.51 4.44 4.29 2ok4D1 PRO 100 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 2ok4D1 PRO 100 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.04 2ok4D1 PRO 100 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2ok4D1 PRO 100 HG3 -0.01 0.02 0.11 -0.04 2.03 2.12 2ok4D1 PRO 100 HD2 0.00 0.09 0.17 -0.04 3.68 3.91 2ok4D1 PRO 100 HD3 0.00 0.31 0.21 -0.04 3.65 4.13 2ok4D1 GLY 101 H -0.03 0.10 0.16 -0.55 8.43 8.12 2ok4D1 GLY 101 HA2 -0.04 -0.04 0.30 -0.51 4.01 3.72 2ok4D1 GLY 101 HA3 -0.06 0.06 0.31 -0.51 4.01 3.81 2ok4D1 SER 102 H -0.05 0.47 -0.34 -0.55 8.46 8.00 2ok4D1 SER 102 HA -0.08 0.29 0.83 -0.75 4.49 4.78 2ok4D1 SER 102 HB2 -0.03 -0.13 -0.16 -0.04 3.95 3.59 2ok4D1 SER 102 HB3 -0.29 0.03 -0.21 -0.04 3.93 3.43 2ok4D1 THR 103 H 0.01 0.58 0.31 -0.55 8.28 8.63 2ok4D1 THR 103 HA 0.01 0.18 0.57 -0.75 4.39 4.41 2ok4D1 THR 103 HB 0.03 -0.06 0.07 -0.04 4.32 4.33 2ok4D1 THR 103 HG23 0.03 0.05 -0.05 -0.04 1.22 1.21 2ok4D1 PRO 104 HA 0.08 0.22 0.64 -0.51 4.44 4.86 2ok4D1 PRO 104 HB2 0.02 0.02 -0.09 -0.04 2.28 2.19 2ok4D1 PRO 104 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2ok4D1 PRO 104 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2ok4D1 PRO 104 HG3 0.00 -0.01 0.09 -0.04 2.03 2.07 2ok4D1 PRO 104 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2ok4D1 PRO 104 HD3 0.01 0.22 0.29 -0.04 3.65 4.14 2ok4D1 SER 105 H 0.16 0.50 0.32 -0.55 8.46 8.90 2ok4D1 SER 105 HA 0.14 0.12 0.86 -0.75 4.49 4.86 2ok4D1 SER 105 HB2 0.22 0.04 0.21 -0.04 3.95 4.38 2ok4D1 SER 105 HB3 0.20 -0.08 0.13 -0.04 3.93 4.14 2ok4D1 PRO 106 HA 0.13 0.10 0.53 -0.51 4.44 4.70 2ok4D1 PRO 106 HB2 0.10 0.01 0.01 -0.04 2.28 2.35 2ok4D1 PRO 106 HB3 0.08 0.02 0.08 -0.04 2.02 2.15 2ok4D1 PRO 106 HG2 0.14 0.00 -0.03 -0.04 2.03 2.11 2ok4D1 PRO 106 HG3 0.10 0.06 0.01 -0.04 2.03 2.16 2ok4D1 PRO 106 HD2 0.15 0.04 0.19 -0.04 3.68 4.02 2ok4D1 PRO 106 HD3 0.11 0.21 0.17 -0.04 3.65 4.09 2ok4D1 ILE 107 H 0.18 0.11 -0.20 -0.55 8.25 7.79 2ok4D1 ILE 107 HA 0.01 0.19 0.78 -0.75 4.18 4.41 2ok4D1 ILE 107 HB 0.26 0.01 0.07 -0.04 1.89 2.19 2ok4D1 ILE 107 HG12 0.26 -0.08 0.01 -0.04 1.49 1.63 2ok4D1 ILE 107 HG13 0.43 0.15 -0.06 -0.04 1.21 1.68 2ok4D1 ILE 107 HG23 0.22 -0.00 -0.13 -0.04 0.93 0.97 2ok4D1 ILE 107 HD13 0.49 -0.04 -0.06 -0.04 0.88 1.23 2ok4D1 SER 108 H -0.52 0.33 0.08 -0.55 8.46 7.80 2ok4D1 SER 108 HA -0.69 0.16 0.51 -0.75 4.49 3.72 2ok4D1 SER 108 HB2 -0.52 -0.01 -0.43 -0.04 3.95 2.95 2ok4D1 SER 108 HB3 -1.02 0.08 -0.58 -0.04 3.93 2.37 2ok4D1 ILE 110 HA -0.08 -0.14 0.43 -0.75 4.18 3.64 2ok4D1 ILE 110 HB -0.02 0.02 0.09 -0.04 1.89 1.94 2ok4D1 ILE 110 HG12 -0.13 0.13 -0.02 -0.04 1.49 1.43 2ok4D1 ILE 110 HG13 -0.09 -0.05 -0.04 -0.04 1.21 0.99 2ok4D1 ILE 110 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.63 2ok4D1 ILE 110 HD13 -0.17 -0.06 -0.15 -0.04 0.88 0.46 2ok4D1 GLY 111 H 0.01 0.57 0.35 -0.55 8.43 8.82 2ok4D1 GLY 111 HA2 0.13 0.27 0.89 -0.51 4.01 4.79 2ok4D1 GLY 111 HA3 0.30 -0.06 0.28 -0.51 4.01 4.02 2ok4D1 THR 112 H 0.09 0.30 0.09 -0.55 8.28 8.22 2ok4D1 THR 112 HA 0.10 0.29 0.97 -0.75 4.39 5.00 2ok4D1 THR 112 HB 0.07 0.02 0.11 -0.04 4.32 4.48 2ok4D1 THR 112 HG23 0.07 -0.03 -0.20 -0.04 1.22 1.02 2ok4D1 CYS 113 H 0.21 0.63 0.26 -0.55 8.50 9.06 2ok4D1 CYS 113 HA 0.21 0.17 0.83 -0.75 4.58 5.03 2ok4D1 CYS 113 HB2 0.31 -0.07 -0.05 -0.04 2.97 3.12 2ok4D1 CYS 113 HB3 0.34 0.22 -0.00 -0.04 2.97 3.48 2ok4D1 HIS 114 H 0.30 0.18 0.15 -0.55 8.41 8.49 2ok4D1 HIS 114 HA 0.05 0.12 0.54 -0.75 4.63 4.59 2ok4D1 HIS 114 HB2 0.03 0.01 -0.01 -0.04 3.26 3.25 2ok4D1 HIS 114 HB3 0.03 -0.02 0.10 -0.04 3.20 3.27 2ok4D1 HIS 114 HD2 -0.09 -0.07 -0.32 -0.04 6.97 6.45 2ok4D1 HIS 114 HE1 -0.06 0.23 -0.06 -0.04 7.75 7.81 2ok4D1 ASN 115 H -0.50 0.74 0.28 -0.55 8.53 8.51 2ok4D1 ASN 115 HA -1.88 0.12 0.65 -0.75 4.76 2.90 2ok4D1 ASN 115 HB2 -1.29 0.07 0.06 -0.04 2.88 1.68 2ok4D1 ASN 115 HB3 -0.43 0.02 0.22 -0.04 2.79 2.56 2ok4D1 ASN 115 HD21 -0.31 0.02 -0.00 -0.04 7.03 6.71 2ok4D1 ASN 115 HD22 -0.82 0.08 -0.02 -0.04 7.74 6.93 2ok4D1 PRO 116 HA -0.21 0.14 0.29 -0.51 4.44 4.15 2ok4D1 PRO 116 HB2 -0.30 0.05 0.06 -0.04 2.28 2.05 2ok4D1 PRO 116 HB3 -0.16 0.07 0.09 -0.04 2.02 1.99 2ok4D1 PRO 116 HG2 -1.10 0.01 0.01 -0.04 2.03 0.92 2ok4D1 PRO 116 HG3 -0.30 0.04 0.10 -0.04 2.03 1.83 2ok4D1 PRO 116 HD2 -1.50 -0.00 0.23 -0.04 3.68 2.37 2ok4D1 PRO 116 HD3 -0.63 0.32 0.33 -0.04 3.65 3.63 2ok4D1 HIS 117 H -0.55 -0.05 -0.40 -0.55 8.41 6.87 2ok4D1 HIS 117 HA -0.11 0.21 0.70 -0.75 4.63 4.67 2ok4D1 HIS 117 HB2 -0.21 -0.08 0.08 -0.04 3.26 3.01 2ok4D1 HIS 117 HB3 -0.10 0.06 0.01 -0.04 3.20 3.13 2ok4D1 HIS 117 HD2 -0.25 -0.02 0.02 -0.04 6.97 6.67 2ok4D1 HIS 117 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 2ok4D1 ASP 118 H -0.17 -0.02 0.00 -0.55 8.40 7.67 2ok4D1 ASP 118 HA -0.04 0.28 0.83 -0.75 4.63 4.94 2ok4D1 ASP 118 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 2ok4D1 ASP 118 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.65 2ok4D1 GLY 119 H -0.28 0.27 -0.12 -0.55 8.43 7.76 2ok4D1 GLY 119 HA2 -0.21 0.06 0.24 -0.51 4.01 3.59 2ok4D1 GLY 119 HA3 -0.04 0.07 0.24 -0.51 4.01 3.77 2ok4D1 LYS 120 H -0.20 -0.06 -0.32 -0.55 8.42 7.28 2ok4D1 LYS 120 HA -0.10 0.20 0.81 -0.75 4.32 4.48 2ok4D1 LYS 120 HB2 -0.15 -0.10 -0.03 -0.04 1.87 1.54 2ok4D1 LYS 120 HB3 -0.33 0.06 0.03 -0.04 1.79 1.52 2ok4D1 LYS 120 HG2 -0.10 0.02 -0.00 -0.04 1.46 1.34 2ok4D1 LYS 120 HG3 -0.08 0.14 -0.19 -0.04 1.46 1.29 2ok4D1 LYS 120 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.53 2ok4D1 LYS 120 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.47 2ok4D1 LYS 120 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 2ok4D1 LYS 120 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 2ok4D1 ASP 121 H -0.13 0.19 0.17 -0.55 8.40 8.09 2ok4D1 ASP 121 HA 0.06 0.25 0.89 -0.75 4.63 5.07 2ok4D1 ASP 121 HB2 -0.02 0.00 0.08 -0.04 2.71 2.74 2ok4D1 ASP 121 HB3 0.06 0.02 -0.12 -0.04 2.70 2.62 2ok4D1 TYR 122 H 0.31 0.69 0.35 -0.55 8.29 9.09 2ok4D1 TYR 122 HA 0.07 0.08 1.02 -0.75 4.56 4.98 2ok4D1 TYR 122 HB2 0.43 0.00 -0.00 -0.04 3.06 3.45 2ok4D1 TYR 122 HB3 0.17 0.06 -0.07 -0.04 2.98 3.09 2ok4D1 TYR 122 HD2 -0.01 0.03 -0.26 -0.04 7.15 6.87 2ok4D1 TYR 122 HE2 -0.10 -0.04 -0.10 -0.04 6.85 6.57 2ok4D1 LEU 123 H 0.12 0.68 0.25 -0.55 8.37 8.87 2ok4D1 LEU 123 HA 0.05 0.30 0.95 -0.75 4.35 4.89 2ok4D1 LEU 123 HB2 0.03 -0.09 0.12 -0.04 1.64 1.66 2ok4D1 LEU 123 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 2ok4D1 LEU 123 HG 0.02 -0.10 -0.13 -0.04 1.64 1.39 2ok4D1 LEU 123 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 2ok4D1 LEU 123 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 2ok4D1 ILE 124 H -0.04 0.87 0.37 -0.55 8.25 8.89 2ok4D1 ILE 124 HA -0.18 0.18 0.94 -0.75 4.18 4.37 2ok4D1 ILE 124 HB -0.34 -0.04 0.07 -0.04 1.89 1.54 2ok4D1 ILE 124 HG12 -0.01 0.06 -0.22 -0.04 1.49 1.28 2ok4D1 ILE 124 HG13 -0.20 0.05 -0.07 -0.04 1.21 0.96 2ok4D1 ILE 124 HG23 -0.60 0.06 -0.31 -0.04 0.93 0.03 2ok4D1 ILE 124 HD13 -0.23 0.01 -0.27 -0.04 0.88 0.35 2ok4D1 SER 125 H -0.20 0.77 0.26 -0.55 8.46 8.73 2ok4D1 SER 125 HA -0.25 0.00 0.80 -0.75 4.49 4.28 2ok4D1 SER 125 HB2 -0.06 0.00 -0.01 -0.04 3.95 3.84 2ok4D1 SER 125 HB3 0.06 0.00 0.13 -0.04 3.93 4.08 2ok4D1 TYR 126 H -0.18 0.32 0.11 -0.55 8.29 7.99 2ok4D1 TYR 126 HA -0.00 0.36 0.72 -0.75 4.56 4.89 2ok4D1 TYR 126 HB2 -0.13 0.05 0.22 -0.04 3.06 3.16 2ok4D1 TYR 126 HB3 -0.02 -0.01 0.11 -0.04 2.98 3.01 2ok4D1 TYR 126 HD2 -0.03 0.20 -0.05 -0.04 7.15 7.22 2ok4D1 TYR 126 HE2 0.02 0.00 -0.09 -0.04 6.85 6.74 2ok4D1 HIS 127 H 0.14 0.25 -0.09 -0.55 8.41 8.16 2ok4D1 HIS 127 HA 0.04 0.18 0.68 -0.75 4.63 4.78 2ok4D1 HIS 127 HB2 0.02 -0.10 0.06 -0.04 3.26 3.21 2ok4D1 HIS 127 HB3 0.04 0.11 0.07 -0.04 3.20 3.38 2ok4D1 HIS 127 HD2 -0.07 -0.00 -0.11 -0.04 6.97 6.75 2ok4D1 HIS 127 HE1 -0.03 0.11 -0.24 -0.04 7.75 7.55 2ok4D1 ASP 128 H 0.22 0.19 0.26 -0.55 8.40 8.52 2ok4D1 ASP 128 HA 0.24 0.13 0.96 -0.75 4.63 5.20 2ok4D1 ASP 128 HB2 0.29 -0.02 -0.04 -0.04 2.71 2.90 2ok4D1 ASP 128 HB3 0.35 0.08 0.05 -0.04 2.70 3.13 2ok4D1 CYS 129 H 0.10 0.71 0.37 -0.55 8.50 9.14 2ok4D1 CYS 129 HA 0.09 0.29 0.58 -0.75 4.58 4.78 2ok4D1 CYS 129 HB2 0.09 -0.08 0.05 -0.04 2.97 2.98 2ok4D1 CYS 129 HB3 0.08 0.04 -0.15 -0.04 2.97 2.90 2ok4D1 CYS 130 H 0.06 0.35 0.24 -0.55 8.50 8.61 2ok4D1 CYS 130 HA 0.08 0.18 0.95 -0.75 4.58 5.03 2ok4D1 CYS 130 HB2 0.08 0.01 0.04 -0.04 2.97 3.05 2ok4D1 CYS 130 HB3 0.10 0.16 0.11 -0.04 2.97 3.30 2ok4D1 GLY 131 H 0.05 0.57 0.21 -0.55 8.43 8.71 2ok4D1 GLY 131 HA2 0.01 -0.12 0.30 -0.51 4.01 3.69 2ok4D1 GLY 131 HA3 -0.00 0.08 0.49 -0.51 4.01 4.06 2ok4D1 LYS 132 H -0.04 0.19 -0.28 -0.55 8.42 7.74 2ok4D1 LYS 132 HA -0.07 0.09 0.45 -0.75 4.32 4.03 2ok4D1 LYS 132 HB2 -0.60 -0.06 -0.15 -0.04 1.87 1.02 2ok4D1 LYS 132 HB3 -0.29 0.05 -0.04 -0.04 1.79 1.46 2ok4D1 LYS 132 HG2 -0.14 -0.04 0.09 -0.04 1.46 1.32 2ok4D1 LYS 132 HG3 -0.18 0.15 -0.27 -0.04 1.46 1.11 2ok4D1 LYS 132 HD2 -0.38 0.02 -0.29 -0.04 1.69 1.00 2ok4D1 LYS 132 HD3 -0.29 -0.04 -0.09 -0.04 1.68 1.22 2ok4D1 LYS 132 HE2 -0.10 -0.10 -0.02 -0.04 2.99 2.73 2ok4D1 LYS 132 HE3 -0.11 0.14 -0.04 -0.04 2.99 2.94 2ok4D1 THR 133 H -0.02 0.10 0.02 -0.55 8.28 7.84 2ok4D1 THR 133 HA 0.05 0.05 0.35 -0.75 4.39 4.09 2ok4D1 THR 133 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 2ok4D1 THR 133 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 2ok4D1 ALA 134 H 0.05 -0.00 0.15 -0.55 8.40 8.05 2ok4D1 ALA 134 HA -0.02 0.19 0.39 -0.75 4.34 4.15 2ok4D1 ALA 134 HB3 0.07 -0.03 0.11 -0.04 1.41 1.52 2ok4D1 CYS 135 H -0.50 0.50 0.32 -0.55 8.50 8.28 2ok4D1 CYS 135 HA -0.25 0.13 0.48 -0.75 4.58 4.18 2ok4D1 CYS 135 HB2 -0.89 0.05 0.08 -0.04 2.97 2.16 2ok4D1 CYS 135 HB3 -0.57 -0.02 0.19 -0.04 2.97 2.54 2ok4D1 GLY 136 H -2.18 0.06 -0.08 -0.55 8.43 5.68 2ok4D1 GLY 136 HA2 -0.79 -0.04 0.21 -0.51 4.01 2.87 2ok4D1 GLY 136 HA3 -0.37 0.17 0.28 -0.51 4.01 3.58 2ok4D1 ARG 137 H -0.39 0.11 -0.38 -0.55 8.46 7.24 2ok4D1 ARG 137 HA -0.03 0.14 0.86 -0.75 4.34 4.56 2ok4D1 ARG 137 HB2 -0.10 0.03 -0.11 -0.04 1.90 1.69 2ok4D1 ARG 137 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.68 2ok4D1 ARG 137 HG2 -0.05 -0.05 -0.01 -0.04 1.67 1.53 2ok4D1 ARG 137 HG3 -0.10 0.02 -0.32 -0.04 1.67 1.23 2ok4D1 ARG 137 HD2 -0.12 0.11 -0.05 -0.04 3.22 3.13 2ok4D1 ARG 137 HD3 -0.06 0.14 0.02 -0.04 3.22 3.28 2ok4D1 CYS 138 H 0.04 0.17 0.15 -0.55 8.50 8.31 2ok4D1 CYS 138 HA 0.05 0.06 0.37 -0.75 4.58 4.30 2ok4D1 CYS 138 HB2 0.03 0.08 -0.02 -0.04 2.97 3.02 2ok4D1 CYS 138 HB3 0.02 0.01 0.17 -0.04 2.97 3.13 2ok4D1 GLN 139 H 0.15 0.07 -0.13 -0.55 8.47 8.01 2ok4D1 GLN 139 HA 0.00 0.24 0.67 -0.75 4.36 4.52 2ok4D1 GLN 139 HB2 0.29 -0.02 -0.10 -0.04 2.15 2.28 2ok4D1 GLN 139 HB3 0.06 -0.03 0.01 -0.04 2.02 2.02 2ok4D1 GLN 139 HG2 -0.13 0.07 -0.26 -0.04 2.40 2.04 2ok4D1 GLN 139 HG3 -0.46 -0.02 -0.13 -0.04 2.39 1.73 2ok4D1 GLN 139 HE21 -0.06 -0.02 -0.08 -0.04 6.97 6.77 2ok4D1 GLN 139 HE22 -0.16 0.05 -0.12 -0.04 7.69 7.42 2ok4D1 CYS 140 H -0.11 0.72 0.41 -0.55 8.50 8.97 2ok4D1 CYS 140 HA -0.03 0.10 0.85 -0.75 4.58 4.74 2ok4D1 CYS 140 HB2 -0.09 -0.00 0.02 -0.04 2.97 2.86 2ok4D1 CYS 140 HB3 -0.04 -0.02 0.11 -0.04 2.97 2.99 2ok4D1 ASN 141 H -0.04 0.09 0.03 -0.55 8.53 8.07 2ok4D1 ASN 141 HA -0.11 0.25 0.81 -0.75 4.76 4.96 2ok4D1 ASN 141 HB2 -0.08 0.02 -0.12 -0.04 2.88 2.65 2ok4D1 ASN 141 HB3 -0.05 -0.05 0.11 -0.04 2.79 2.76 2ok4D1 ASN 141 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.92 2ok4D1 ASN 141 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.64 2ok4D1 THR 142 H -0.08 0.58 0.10 -0.55 8.28 8.33 2ok4D1 THR 142 HA -0.02 0.00 0.71 -0.75 4.39 4.32 2ok4D1 THR 142 HB 0.00 0.00 0.07 -0.04 4.32 4.36 2ok4D1 THR 142 HG23 0.01 0.05 -0.03 -0.04 1.22 1.22 2ok4D1 GLN 143 H -0.01 0.08 0.21 -0.55 8.47 8.20 2ok4D1 GLN 143 HA -0.04 0.25 0.80 -0.75 4.36 4.62 2ok4D1 GLN 143 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.11 2ok4D1 GLN 143 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2ok4D1 GLN 143 HG2 -0.04 0.01 -0.55 -0.04 2.40 1.77 2ok4D1 GLN 143 HG3 -0.03 -0.01 -0.12 -0.04 2.39 2.19 2ok4D1 GLN 143 HE21 -0.10 -0.03 -0.21 -0.04 6.97 6.59 2ok4D1 GLN 143 HE22 -0.08 -0.01 -0.37 -0.04 7.69 7.19 2ok4D1 THR 144 H 0.01 0.50 0.24 -0.55 8.28 8.48 2ok4D1 THR 144 HA 0.03 -0.03 0.49 -0.75 4.39 4.12 2ok4D1 THR 144 HB 0.06 0.04 0.15 -0.04 4.32 4.53 2ok4D1 THR 144 HG23 0.06 -0.00 -0.01 -0.04 1.22 1.23 2ok4D1 ARG 145 H 0.03 0.11 0.32 -0.55 8.46 8.36 2ok4D1 ARG 145 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 2ok4D1 ARG 145 HB2 0.06 0.14 -0.13 -0.04 1.90 1.92 2ok4D1 ARG 145 HB3 0.05 -0.01 0.23 -0.04 1.80 2.03 2ok4D1 ARG 145 HG2 0.04 -0.00 0.08 -0.04 1.67 1.74 2ok4D1 ARG 145 HG3 0.04 -0.07 -0.00 -0.04 1.67 1.59 2ok4D1 ARG 145 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 2ok4D1 ARG 145 HD3 0.04 -0.04 0.00 -0.04 3.22 3.18 2ok4D1 GLU 146 H 0.02 0.28 -0.59 -0.55 8.60 7.77 2ok4D1 GLU 146 HA 0.03 0.32 0.67 -0.75 4.29 4.55 2ok4D1 GLU 146 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.98 2ok4D1 GLU 146 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2ok4D1 GLU 146 HG2 0.02 0.38 0.27 -0.04 2.34 2.97 2ok4D1 GLU 146 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 2ok4D1 ARG 147 H 0.05 0.56 0.20 -0.55 8.46 8.71 2ok4D1 ARG 147 HA -0.03 0.12 0.82 -0.75 4.34 4.50 2ok4D1 ARG 147 HB2 -0.01 0.03 0.02 -0.04 1.90 1.90 2ok4D1 ARG 147 HB3 -0.10 -0.07 0.07 -0.04 1.80 1.66 2ok4D1 ARG 147 HG2 0.03 0.21 -0.43 -0.04 1.67 1.43 2ok4D1 ARG 147 HG3 0.03 -0.07 -0.05 -0.04 1.67 1.54 2ok4D1 ARG 147 HD2 0.03 -0.09 0.02 -0.04 3.22 3.14 2ok4D1 ARG 147 HD3 0.01 0.20 0.04 -0.04 3.22 3.43 2ok4D1 PRO 148 HA -0.47 0.11 0.37 -0.51 4.44 3.94 2ok4D1 PRO 148 HB2 -0.87 -0.09 0.02 -0.04 2.28 1.29 2ok4D1 PRO 148 HB3 -0.26 0.04 0.13 -0.04 2.02 1.88 2ok4D1 PRO 148 HG2 -0.09 0.05 0.06 -0.04 2.03 2.01 2ok4D1 PRO 148 HG3 -0.10 0.08 0.05 -0.04 2.03 2.02 2ok4D1 PRO 148 HD2 -0.53 0.08 0.12 -0.04 3.68 3.30 2ok4D1 PRO 148 HD3 -0.11 0.20 0.22 -0.04 3.65 3.92 2ok4D1 GLY 149 H -0.58 0.15 0.11 -0.55 8.43 7.57 2ok4D1 GLY 149 HA2 -0.14 0.15 0.09 -0.51 4.01 3.60 2ok4D1 GLY 149 HA3 -0.16 0.05 0.29 -0.51 4.01 3.68 2ok4D1 TYR 150 H -0.45 0.03 -0.47 -0.55 8.29 6.85 2ok4D1 TYR 150 HA 0.00 0.13 0.64 -0.75 4.56 4.57 2ok4D1 TYR 150 HB2 0.00 0.03 0.11 -0.04 3.06 3.16 2ok4D1 TYR 150 HB3 -0.02 -0.02 0.04 -0.04 2.98 2.93 2ok4D1 TYR 150 HD2 -0.01 0.01 -0.21 -0.04 7.15 6.90 2ok4D1 TYR 150 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.77 2ok4D1 GLU 151 H -0.26 0.63 -0.35 -0.55 8.60 8.07 2ok4D1 GLU 151 HA 0.15 0.10 0.46 -0.75 4.29 4.25 2ok4D1 GLU 151 HB2 -0.03 0.07 0.09 -0.04 2.09 2.17 2ok4D1 GLU 151 HB3 0.09 -0.01 0.08 -0.04 1.99 2.10 2ok4D1 GLU 151 HG2 0.18 0.07 -0.02 -0.04 2.34 2.53 2ok4D1 GLU 151 HG3 0.04 -0.10 -0.27 -0.04 2.34 1.97 2ok4D1 PHE 152 H 0.28 0.16 -0.12 -0.55 8.34 8.11 2ok4D1 PHE 152 HA -0.00 0.03 -0.04 -0.75 4.62 3.85 2ok4D1 PHE 152 HB2 -0.03 0.09 0.13 -0.04 3.15 3.30 2ok4D1 PHE 152 HB3 -0.25 -0.03 0.07 -0.04 3.06 2.81 2ok4D1 PHE 152 HD2 -0.26 -0.00 0.03 -0.04 7.28 7.01 2ok4D1 PHE 152 HE2 -0.20 -0.04 -0.03 -0.04 7.38 7.07 2ok4D1 PHE 152 HZ -0.39 -0.03 -0.04 -0.04 7.32 6.82 2ok4D1 PHE 153 H 0.36 0.03 -0.13 -0.55 8.34 8.05 2ok4D1 PHE 153 HA -0.04 0.17 0.50 -0.75 4.62 4.49 2ok4D1 PHE 153 HB2 0.02 -0.06 0.08 -0.04 3.15 3.15 2ok4D1 PHE 153 HB3 -0.15 0.11 0.26 -0.04 3.06 3.24 2ok4D1 PHE 153 HD2 -0.17 0.13 0.08 -0.04 7.28 7.28 2ok4D1 PHE 153 HE2 0.15 -0.04 0.01 -0.04 7.38 7.46 2ok4D1 PHE 153 HZ 0.26 -0.01 -0.01 -0.04 7.32 7.52 2ok4D1 LEU 154 H 0.13 0.41 -0.33 -0.55 8.37 8.04 2ok4D1 LEU 154 HA 0.06 0.42 0.92 -0.75 4.35 5.00 2ok4D1 LEU 154 HB2 0.06 0.04 0.10 -0.04 1.64 1.80 2ok4D1 LEU 154 HB3 0.06 0.04 0.28 -0.04 1.64 1.97 2ok4D1 LEU 154 HG 0.10 -0.14 -0.11 -0.04 1.64 1.45 2ok4D1 LEU 154 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2ok4D1 LEU 154 HD23 0.06 0.05 -0.04 -0.04 0.89 0.92 2ok4D1 HIS 155 H 0.15 0.35 -0.17 -0.55 8.41 8.19 2ok4D1 HIS 155 HA -0.03 0.14 0.63 -0.75 4.63 4.61 2ok4D1 HIS 155 HB2 -0.05 0.18 -0.26 -0.04 3.26 3.09 2ok4D1 HIS 155 HB3 -0.14 0.19 0.10 -0.04 3.20 3.30 2ok4D1 HIS 155 HD2 -0.11 0.05 -0.11 -0.04 6.97 6.76 2ok4D1 HIS 155 HE1 -0.07 0.05 -0.03 -0.04 7.75 7.66 2ok4D1 ASN 156 H -0.26 0.12 0.15 -0.55 8.53 7.99 2ok4D1 ASN 156 HA -0.09 0.27 1.04 -0.75 4.76 5.23 2ok4D1 ASN 156 HB2 -0.14 -0.06 0.20 -0.04 2.88 2.84 2ok4D1 ASN 156 HB3 -0.09 0.13 -0.08 -0.04 2.79 2.70 2ok4D1 ASN 156 HD21 -0.12 0.09 -0.19 -0.04 7.03 6.76 2ok4D1 ASN 156 HD22 -0.19 0.41 -0.16 -0.04 7.74 7.76 2ok4D1 ASP 157 H -1.19 0.07 -0.05 -0.55 8.40 6.69 2ok4D1 ASP 157 HA -0.27 0.23 0.83 -0.75 4.63 4.66 2ok4D1 ASP 157 HB2 -0.15 -0.04 0.04 -0.04 2.71 2.52 2ok4D1 ASP 157 HB3 -0.10 0.00 0.18 -0.04 2.70 2.74 2ok4D1 VAL 158 H -0.53 0.18 -0.34 -0.55 8.24 7.00 2ok4D1 VAL 158 HA -0.29 0.18 0.82 -0.75 4.13 4.08 2ok4D1 VAL 158 HB -0.55 0.00 -0.03 -0.04 2.12 1.50 2ok4D1 VAL 158 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.78 2ok4D1 VAL 158 HG23 -1.21 -0.00 -0.14 -0.04 0.95 -0.44 2ok4D1 ASN 159 H -0.31 0.16 0.09 -0.55 8.53 7.92 2ok4D1 ASN 159 HA -0.31 0.13 0.59 -0.75 4.76 4.41 2ok4D1 ASN 159 HB2 -0.16 0.06 0.11 -0.04 2.88 2.85 2ok4D1 ASN 159 HB3 -0.15 0.01 0.22 -0.04 2.79 2.83 2ok4D1 ASN 159 HD21 0.08 0.60 0.05 -0.04 7.03 7.72 2ok4D1 ASN 159 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 2ok4D1 TRP 160 H -0.02 0.30 0.22 -0.55 7.97 7.93 2ok4D1 TRP 160 HA -0.05 0.10 0.46 -0.75 4.62 4.38 2ok4D1 TRP 160 HB2 -0.04 0.06 0.20 -0.04 3.23 3.41 2ok4D1 TRP 160 HB3 -0.02 0.06 0.15 -0.04 3.23 3.38 2ok4D1 TRP 160 HD1 -0.18 0.05 0.12 -0.04 7.22 7.17 2ok4D1 TRP 160 HE1 -0.31 0.55 0.15 -0.04 10.20 10.55 2ok4D1 TRP 160 HE3 -0.01 -0.07 -0.08 -0.04 7.59 7.39 2ok4D1 TRP 160 HZ2 -0.92 0.32 -0.00 -0.04 7.44 6.80 2ok4D1 TRP 160 HZ3 0.02 -0.04 -0.04 -0.04 7.13 7.02 2ok4D1 TRP 160 HH2 -1.14 -0.06 -0.10 -0.04 7.19 5.84 2ok4D1 CYS 161 H 0.12 0.04 -0.51 -0.55 8.50 7.60 2ok4D1 CYS 161 HA 0.18 0.14 0.70 -0.75 4.58 4.84 2ok4D1 CYS 161 HB2 0.16 0.09 -0.08 -0.04 2.97 3.10 2ok4D1 CYS 161 HB3 0.14 0.00 0.02 -0.04 2.97 3.09 2ok4D1 MET 162 H 0.03 0.37 -0.29 -0.55 8.47 8.03 2ok4D1 MET 162 HA 0.01 0.02 0.15 -0.75 4.52 3.95 2ok4D1 MET 162 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 2ok4D1 MET 162 HB3 -0.13 0.14 0.18 -0.04 2.03 2.18 2ok4D1 MET 162 HG2 0.00 -0.04 -0.02 -0.04 2.63 2.54 2ok4D1 MET 162 HG3 0.05 0.01 -0.25 -0.04 2.56 2.33 2ok4D1 MET 162 HE3 -1.09 -0.02 -0.13 -0.04 2.10 0.81 2ok4D1 ALA 163 H 0.13 0.06 -0.49 -0.55 8.40 7.55 2ok4D1 ALA 163 HA 0.07 0.20 0.76 -0.75 4.34 4.63 2ok4D1 ALA 163 HB3 0.14 -0.01 0.00 -0.04 1.41 1.49 2ok4D1 ASN 164 H 0.09 0.43 -0.23 -0.55 8.53 8.28 2ok4D1 ASN 164 HA 0.08 0.08 0.52 -0.75 4.76 4.68 2ok4D1 ASN 164 HB2 0.09 0.19 -0.01 -0.04 2.88 3.10 2ok4D1 ASN 164 HB3 0.07 -0.10 -0.06 -0.04 2.79 2.66 2ok4D1 ASN 164 HD21 0.09 0.36 -0.31 -0.04 7.03 7.13 2ok4D1 ASN 164 HD22 0.07 -0.10 -0.06 -0.04 7.74 7.61 2ok4D1 GLU 165 H 0.05 0.12 0.12 -0.55 8.60 8.34 2ok4D1 GLU 165 HA 0.03 0.09 0.38 -0.75 4.29 4.04 2ok4D1 GLU 165 HB2 0.03 0.02 0.14 -0.04 2.09 2.23 2ok4D1 GLU 165 HB3 0.03 -0.04 0.11 -0.04 1.99 2.04 2ok4D1 GLU 165 HG2 0.02 -0.00 -0.12 -0.04 2.34 2.19 2ok4D1 GLU 165 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2ok4D1 ASN 166 H 0.04 0.12 -0.14 -0.55 8.53 8.00 2ok4D1 ASN 166 HA 0.03 0.22 0.69 -0.75 4.76 4.94 2ok4D1 ASN 166 HB2 0.02 0.07 0.02 -0.04 2.88 2.94 2ok4D1 ASN 166 HB3 0.02 -0.01 0.12 -0.04 2.79 2.88 2ok4D1 ASN 166 HD21 0.02 -0.02 0.02 -0.04 7.03 7.00 2ok4D1 ASN 166 HD22 0.02 0.10 0.08 -0.04 7.74 7.89 2ok4D1 SER 167 H 0.04 0.17 -0.00 -0.55 8.46 8.13 2ok4D1 SER 167 HA 0.08 0.26 0.29 -0.75 4.49 4.36 2ok4D1 SER 167 HB2 0.04 -0.10 -0.06 -0.04 3.95 3.80 2ok4D1 SER 167 HB3 0.04 0.20 -0.06 -0.04 3.93 4.07 2ok4D1 THR 168 H 0.05 0.03 -0.35 -0.55 8.28 7.47 2ok4D1 THR 168 HA 0.09 0.03 0.38 -0.75 4.39 4.14 2ok4D1 THR 168 HB 0.04 -0.08 -0.14 -0.04 4.32 4.11 2ok4D1 THR 168 HG23 0.07 0.05 -0.21 -0.04 1.22 1.09 2ok4D1 PHE 169 H 0.24 0.08 0.21 -0.55 8.34 8.31 2ok4D1 PHE 169 HA 0.09 0.09 0.61 -0.75 4.62 4.66 2ok4D1 PHE 169 HB2 0.04 -0.02 0.10 -0.04 3.15 3.23 2ok4D1 PHE 169 HB3 0.06 -0.03 0.18 -0.04 3.06 3.23 2ok4D1 PHE 169 HD2 0.10 -0.03 -0.03 -0.04 7.28 7.28 2ok4D1 PHE 169 HE2 -0.06 -0.00 -0.13 -0.04 7.38 7.14 2ok4D1 PHE 169 HZ -0.06 -0.18 -0.04 -0.04 7.32 7.00 2ok4D1 HIS 170 H -0.27 0.45 0.41 -0.55 8.41 8.46 2ok4D1 HIS 170 HA -0.26 0.19 0.70 -0.75 4.63 4.51 2ok4D1 HIS 170 HB2 -0.11 -0.01 -0.15 -0.04 3.26 2.94 2ok4D1 HIS 170 HB3 -0.16 0.06 -0.06 -0.04 3.20 3.00 2ok4D1 HIS 170 HD2 -0.08 -0.06 -0.17 -0.04 6.97 6.62 2ok4D1 HIS 170 HE1 -0.10 0.01 -0.08 -0.04 7.75 7.54 2ok4D1 CYS 171 H -0.40 0.44 0.37 -0.55 8.50 8.36 2ok4D1 CYS 171 HA -0.26 -0.02 0.55 -0.75 4.58 4.10 2ok4D1 CYS 171 HB2 -0.07 0.18 -0.03 -0.04 2.97 3.01 2ok4D1 CYS 171 HB3 -0.38 0.11 -0.14 -0.04 2.97 2.51 2ok4D1 THR 172 H 0.10 0.82 0.32 -0.55 8.28 8.96 2ok4D1 THR 172 HA 0.22 0.15 0.93 -0.75 4.39 4.94 2ok4D1 THR 172 HB 0.09 -0.05 -0.09 -0.04 4.32 4.22 2ok4D1 THR 172 HG23 0.14 0.06 -0.15 -0.04 1.22 1.22 2ok4D1 THR 173 H 0.16 0.77 0.27 -0.55 8.28 8.94 2ok4D1 THR 173 HA 0.08 -0.00 0.85 -0.75 4.39 4.57 2ok4D1 THR 173 HB 0.06 0.20 0.05 -0.04 4.32 4.59 2ok4D1 THR 173 HG23 0.06 -0.01 -0.30 -0.04 1.22 0.94 2ok4D1 SER 174 H 0.09 0.44 0.18 -0.55 8.46 8.62 2ok4D1 SER 174 HA -0.09 0.17 0.74 -0.75 4.49 4.56 2ok4D1 SER 174 HB2 0.21 -0.12 0.10 -0.04 3.95 4.10 2ok4D1 SER 174 HB3 0.06 0.09 -0.09 -0.04 3.93 3.95 2ok4D1 VAL 175 H -0.12 0.63 0.14 -0.55 8.24 8.33 2ok4D1 VAL 175 HA -0.05 0.06 0.50 -0.75 4.13 3.89 2ok4D1 VAL 175 HB 0.03 -0.03 0.19 -0.04 2.12 2.26 2ok4D1 VAL 175 HG13 -0.04 0.03 -0.12 -0.04 0.97 0.80 2ok4D1 VAL 175 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2ok4D1 LEU 176 H -0.07 0.13 0.19 -0.55 8.37 8.07 2ok4D1 LEU 176 HA -0.07 0.09 0.59 -0.75 4.35 4.20 2ok4D1 LEU 176 HB2 -0.10 -0.02 0.10 -0.04 1.64 1.58 2ok4D1 LEU 176 HB3 -0.03 0.00 0.13 -0.04 1.64 1.71 2ok4D1 LEU 176 HG -0.05 -0.04 -0.06 -0.04 1.64 1.45 2ok4D1 LEU 176 HD13 0.08 -0.00 -0.44 -0.04 0.93 0.52 2ok4D1 LEU 176 HD23 0.04 0.02 -0.06 -0.04 0.89 0.85 2ok4D1 VAL 177 H 0.00 0.67 0.43 -0.55 8.24 8.78 2ok4D1 VAL 177 HA 0.01 0.12 0.75 -0.75 4.13 4.25 2ok4D1 VAL 177 HB 0.01 0.02 0.12 -0.04 2.12 2.23 2ok4D1 VAL 177 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2ok4D1 VAL 177 HG23 -0.03 0.00 -0.08 -0.04 0.95 0.81 2ok4D1 GLY 178 H 0.12 0.30 0.27 -0.55 8.43 8.57 2ok4D1 GLY 178 HA2 0.20 0.02 0.26 -0.51 4.01 3.98 2ok4D1 GLY 178 HA3 0.08 0.15 0.58 -0.51 4.01 4.32 2ok4D1 LEU 179 H 0.04 0.14 0.16 -0.55 8.37 8.16 2ok4D1 LEU 179 HA -0.40 0.08 0.51 -0.75 4.35 3.78 2ok4D1 LEU 179 HB2 -0.07 -0.03 0.16 -0.04 1.64 1.66 2ok4D1 LEU 179 HB3 -0.17 0.14 0.04 -0.04 1.64 1.61 2ok4D1 LEU 179 HG -0.08 -0.08 0.06 -0.04 1.64 1.50 2ok4D1 LEU 179 HD13 -0.06 0.01 0.03 -0.04 0.93 0.86 2ok4D1 LEU 179 HD23 -0.71 0.02 -0.01 -0.04 0.89 0.14 2ok4D1 ALA 180 H -0.17 0.56 0.26 -0.55 8.40 8.50 2ok4D1 ALA 180 HA -0.02 0.16 0.44 -0.75 4.34 4.17 2ok4D1 ALA 180 HB3 -0.01 0.01 -0.15 -0.04 1.41 1.21