============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 5 0.900 -16.378 -11.088 -31.250 -99.200 -91.000 TYR 7 0.840 -18.085 -14.654 -23.522 -99.200 -91.000 PHE 9 1.000 -19.375 -18.370 -27.371 -99.200 -91.000 TYR 17 0.840 -33.472 5.969 -29.492 -99.200 -91.000 PHE 36 1.000 -25.508 -17.746 -21.590 -99.200 -91.000 PHE 37 1.000 -28.787 -20.523 -20.053 -99.200 -91.000 HIS 40 0.900 -26.747 -26.458 -15.516 -99.200 -91.000 PHE 41 1.000 -27.107 -32.633 -20.571 -99.200 -91.000 PHE 70 1.000 -13.456 3.745 -27.873 -99.200 -91.000 PHE 72 1.000 -15.849 -4.100 -19.695 -99.200 -91.000 TRP 80 1.040 -24.929 -9.471 -11.670 -99.200 -91.000 TRP6 80 1.020 -22.775 -9.579 -10.698 -99.200 -91.000 PHE 99 1.000 -15.881 9.124 -26.596 -99.200 -91.000 TYR 109 0.840 -34.444 -1.322 -18.060 -99.200 -91.000 PHE 123 1.000 -16.503 0.071 -22.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2okiA1 LYS 94 HA -0.01 -0.05 0.19 -0.75 4.32 3.70 2okiA1 LYS 94 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.87 2okiA1 LYS 94 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.88 2okiA1 LYS 94 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 2okiA1 LYS 94 HG3 -0.01 0.02 -0.17 -0.04 1.46 1.26 2okiA1 LYS 94 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 2okiA1 LYS 94 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2okiA1 LYS 94 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2okiA1 LYS 94 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2okiA1 ILE 95 H -0.01 0.12 0.11 -0.55 8.25 7.92 2okiA1 ILE 95 HA -0.04 0.28 1.20 -0.75 4.18 4.86 2okiA1 ILE 95 HB -0.12 0.03 0.03 -0.04 1.89 1.79 2okiA1 ILE 95 HG12 -0.01 0.00 -0.29 -0.04 1.49 1.15 2okiA1 ILE 95 HG13 -0.02 -0.02 -0.08 -0.04 1.21 1.04 2okiA1 ILE 95 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.70 2okiA1 ILE 95 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.87 2okiA1 LEU 96 H -0.05 0.32 0.20 -0.55 8.37 8.28 2okiA1 LEU 96 HA 0.02 0.13 0.67 -0.75 4.35 4.41 2okiA1 LEU 96 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 2okiA1 LEU 96 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 2okiA1 LEU 96 HG -0.01 -0.13 -0.75 -0.04 1.64 0.70 2okiA1 LEU 96 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2okiA1 LEU 96 HD23 0.01 0.05 0.00 -0.04 0.89 0.91 2okiA1 PRO 97 HA 0.21 -0.01 0.35 -0.51 4.44 4.48 2okiA1 PRO 97 HB2 0.11 0.02 -0.09 -0.04 2.28 2.28 2okiA1 PRO 97 HB3 0.09 0.02 0.08 -0.04 2.02 2.16 2okiA1 PRO 97 HG2 0.09 0.03 0.01 -0.04 2.03 2.12 2okiA1 PRO 97 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 2okiA1 PRO 97 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 2okiA1 PRO 97 HD3 0.06 0.13 0.17 -0.04 3.65 3.97 2okiA1 HIS 98 H 0.28 0.22 0.10 -0.55 8.41 8.47 2okiA1 HIS 98 HA 0.07 0.04 0.69 -0.75 4.63 4.67 2okiA1 HIS 98 HB2 0.07 -0.04 -0.06 -0.04 3.26 3.20 2okiA1 HIS 98 HB3 0.05 0.10 -0.09 -0.04 3.20 3.22 2okiA1 HIS 98 HD2 -0.01 -0.08 -0.49 -0.04 6.97 6.35 2okiA1 HIS 98 HE1 -0.02 -0.04 -0.07 -0.04 7.75 7.58 2okiA1 ARG 99 H 0.14 0.10 0.10 -0.55 8.46 8.25 2okiA1 ARG 99 HA 0.03 0.08 0.44 -0.75 4.34 4.13 2okiA1 ARG 99 HB2 0.12 0.03 -0.02 -0.04 1.90 1.99 2okiA1 ARG 99 HB3 0.12 0.02 0.10 -0.04 1.80 2.00 2okiA1 ARG 99 HG2 0.14 -0.07 0.19 -0.04 1.67 1.89 2okiA1 ARG 99 HG3 0.16 -0.02 0.05 -0.04 1.67 1.82 2okiA1 ARG 99 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 2okiA1 ARG 99 HD3 0.25 0.03 0.01 -0.04 3.22 3.47 2okiA1 TYR 100 H 0.22 -0.01 -0.03 -0.55 8.29 7.92 2okiA1 TYR 100 HA 0.00 0.12 0.48 -0.75 4.56 4.41 2okiA1 TYR 100 HB2 0.07 -0.03 0.07 -0.04 3.06 3.13 2okiA1 TYR 100 HB3 0.10 0.05 0.02 -0.04 2.98 3.11 2okiA1 TYR 100 HD2 0.14 0.20 0.03 -0.04 7.15 7.48 2okiA1 TYR 100 HE2 0.23 0.00 -0.02 -0.04 6.85 7.02 2okiA1 PRO 101 HA -0.44 0.17 0.43 -0.51 4.44 4.09 2okiA1 PRO 101 HB2 -1.09 0.01 0.01 -0.04 2.28 1.17 2okiA1 PRO 101 HB3 -0.46 0.05 0.09 -0.04 2.02 1.66 2okiA1 PRO 101 HG2 -1.17 -0.02 0.04 -0.04 2.03 0.84 2okiA1 PRO 101 HG3 -0.46 0.04 0.06 -0.04 2.03 1.63 2okiA1 PRO 101 HD2 -1.11 0.02 0.21 -0.04 3.68 2.76 2okiA1 PRO 101 HD3 -0.30 0.19 0.17 -0.04 3.65 3.67 2okiA1 PHE 102 H -0.35 0.05 -0.31 -0.55 8.34 7.18 2okiA1 PHE 102 HA 0.10 0.22 0.95 -0.75 4.62 5.14 2okiA1 PHE 102 HB2 0.28 -0.06 -0.03 -0.04 3.15 3.29 2okiA1 PHE 102 HB3 0.15 0.07 -0.07 -0.04 3.06 3.17 2okiA1 PHE 102 HD2 -0.32 0.02 -0.03 -0.04 7.28 6.91 2okiA1 PHE 102 HE2 -0.09 0.03 -0.03 -0.04 7.38 7.25 2okiA1 PHE 102 HZ -0.04 0.03 -0.03 -0.04 7.32 7.24 2okiA1 LEU 103 H 0.18 0.19 0.10 -0.55 8.37 8.31 2okiA1 LEU 103 HA 0.12 0.06 0.50 -0.75 4.35 4.28 2okiA1 LEU 103 HB2 -0.03 0.04 0.13 -0.04 1.64 1.74 2okiA1 LEU 103 HB3 0.05 0.01 0.11 -0.04 1.64 1.77 2okiA1 LEU 103 HG 0.01 -0.09 0.02 -0.04 1.64 1.54 2okiA1 LEU 103 HD13 -0.15 0.01 0.00 -0.04 0.93 0.74 2okiA1 LEU 103 HD23 -0.03 0.04 0.04 -0.04 0.89 0.89 2okiA1 LEU 104 H 0.11 0.18 0.09 -0.55 8.37 8.21 2okiA1 LEU 104 HA 0.12 0.19 0.73 -0.75 4.35 4.64 2okiA1 LEU 104 HB2 0.03 -0.05 0.12 -0.04 1.64 1.70 2okiA1 LEU 104 HB3 0.01 -0.01 0.19 -0.04 1.64 1.79 2okiA1 LEU 104 HG 0.22 0.18 -0.17 -0.04 1.64 1.83 2okiA1 LEU 104 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.75 2okiA1 LEU 104 HD23 0.17 0.01 -0.16 -0.04 0.89 0.87 2okiA1 VAL 105 H 0.05 0.26 -0.50 -0.55 8.24 7.50 2okiA1 VAL 105 HA 0.03 0.13 0.71 -0.75 4.13 4.24 2okiA1 VAL 105 HB 0.01 0.03 -0.00 -0.04 2.12 2.13 2okiA1 VAL 105 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 2okiA1 VAL 105 HG23 0.01 -0.03 -0.25 -0.04 0.95 0.63 2okiA1 ASP 106 H 0.04 0.32 0.28 -0.55 8.40 8.49 2okiA1 ASP 106 HA 0.03 0.15 0.67 -0.75 4.63 4.73 2okiA1 ASP 106 HB2 0.03 0.08 0.12 -0.04 2.71 2.91 2okiA1 ASP 106 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 2okiA1 LYS 107 H 0.02 0.21 0.11 -0.55 8.42 8.21 2okiA1 LYS 107 HA 0.01 0.10 0.49 -0.75 4.32 4.17 2okiA1 LYS 107 HB2 0.02 0.22 -0.13 -0.04 1.87 1.94 2okiA1 LYS 107 HB3 0.02 -0.10 -0.10 -0.04 1.79 1.57 2okiA1 LYS 107 HG2 0.02 -0.03 -0.45 -0.04 1.46 0.96 2okiA1 LYS 107 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 2okiA1 LYS 107 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2okiA1 LYS 107 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 2okiA1 LYS 107 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 2okiA1 LYS 107 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2okiA1 VAL 108 H 0.01 0.24 0.13 -0.55 8.24 8.08 2okiA1 VAL 108 HA 0.02 0.03 0.78 -0.75 4.13 4.20 2okiA1 VAL 108 HB -0.00 0.04 0.13 -0.04 2.12 2.24 2okiA1 VAL 108 HG13 -0.00 -0.04 -0.15 -0.04 0.97 0.73 2okiA1 VAL 108 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 2okiA1 ILE 109 H 0.05 0.87 0.48 -0.55 8.25 9.10 2okiA1 ILE 109 HA 0.05 0.23 1.07 -0.75 4.18 4.77 2okiA1 ILE 109 HB 0.05 -0.04 0.18 -0.04 1.89 2.03 2okiA1 ILE 109 HG12 0.05 0.12 0.03 -0.04 1.49 1.65 2okiA1 ILE 109 HG13 0.08 -0.00 -0.06 -0.04 1.21 1.18 2okiA1 ILE 109 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.75 2okiA1 ILE 109 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.77 2okiA1 TYR 110 H 0.08 0.13 -0.03 -0.55 8.29 7.93 2okiA1 TYR 110 HA -0.01 0.06 0.39 -0.75 4.56 4.25 2okiA1 TYR 110 HB2 -0.00 0.31 0.11 -0.04 3.06 3.44 2okiA1 TYR 110 HB3 -0.00 -0.10 -0.08 -0.04 2.98 2.75 2okiA1 TYR 110 HD2 -0.01 -0.01 -0.09 -0.04 7.15 7.01 2okiA1 TYR 110 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 2okiA1 MET 111 H -0.65 0.25 0.13 -0.55 8.47 7.65 2okiA1 MET 111 HA -0.28 0.16 0.65 -0.75 4.52 4.29 2okiA1 MET 111 HB2 -0.11 0.01 -0.20 -0.04 2.15 1.80 2okiA1 MET 111 HB3 -0.15 -0.01 -0.01 -0.04 2.03 1.82 2okiA1 MET 111 HG2 -0.15 0.04 -0.20 -0.04 2.63 2.28 2okiA1 MET 111 HG3 -0.11 -0.02 -0.00 -0.04 2.56 2.39 2okiA1 MET 111 HE3 -0.10 -0.01 -0.11 -0.04 2.10 1.84 2okiA1 GLN 112 H -0.22 0.65 0.24 -0.55 8.47 8.60 2okiA1 GLN 112 HA -0.18 0.17 0.87 -0.75 4.36 4.46 2okiA1 PRO 113 HA -0.12 0.03 0.30 -0.51 4.44 4.14 2okiA1 PRO 113 HB2 -0.08 -0.03 0.00 -0.04 2.28 2.13 2okiA1 PRO 113 HB3 -0.09 0.16 0.15 -0.04 2.02 2.20 2okiA1 PRO 113 HG2 -0.07 0.01 0.10 -0.04 2.03 2.02 2okiA1 PRO 113 HG3 -0.08 0.12 0.12 -0.04 2.03 2.15 2okiA1 PRO 113 HD2 -0.10 0.07 0.17 -0.04 3.68 3.79 2okiA1 PRO 113 HD3 -0.12 0.19 0.09 -0.04 3.65 3.77 2okiA1 ASN 114 H -0.18 0.18 0.07 -0.55 8.53 8.06 2okiA1 ASN 114 HA -0.32 0.01 0.30 -0.75 4.76 4.00 2okiA1 ASN 114 HB2 -0.14 0.08 -0.17 -0.04 2.88 2.61 2okiA1 ASN 114 HB3 -0.23 -0.03 0.20 -0.04 2.79 2.70 2okiA1 ASN 114 HD21 -0.32 0.19 0.04 -0.04 7.03 6.90 2okiA1 ASN 114 HD22 -0.56 -0.07 0.05 -0.04 7.74 7.13 2okiA1 LYS 115 H -0.13 0.08 -0.52 -0.55 8.42 7.30 2okiA1 LYS 115 HA -0.08 0.16 1.03 -0.75 4.32 4.66 2okiA1 LYS 115 HB2 -0.07 0.23 0.21 -0.04 1.87 2.21 2okiA1 LYS 115 HB3 -0.03 -0.13 0.07 -0.04 1.79 1.66 2okiA1 LYS 115 HG2 -0.06 0.01 0.05 -0.04 1.46 1.41 2okiA1 LYS 115 HG3 -0.08 0.15 -0.32 -0.04 1.46 1.17 2okiA1 LYS 115 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 2okiA1 LYS 115 HD3 -0.02 -0.08 0.00 -0.04 1.68 1.54 2okiA1 LYS 115 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2okiA1 LYS 115 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2okiA1 THR 116 H -0.07 0.43 0.32 -0.55 8.28 8.42 2okiA1 THR 116 HA -0.03 0.28 0.85 -0.75 4.39 4.74 2okiA1 THR 116 HB 0.01 0.03 -0.18 -0.04 4.32 4.14 2okiA1 THR 116 HG23 0.11 -0.02 -0.14 -0.04 1.22 1.12 2okiA1 ILE 117 H 0.01 0.45 0.37 -0.55 8.25 8.54 2okiA1 ILE 117 HA 0.00 0.15 0.66 -0.75 4.18 4.25 2okiA1 ILE 117 HB -0.03 0.06 0.11 -0.04 1.89 1.98 2okiA1 ILE 117 HG12 -0.03 0.01 0.06 -0.04 1.49 1.49 2okiA1 ILE 117 HG13 -0.01 -0.08 -0.37 -0.04 1.21 0.71 2okiA1 ILE 117 HG23 -0.08 0.03 -0.41 -0.04 0.93 0.43 2okiA1 ILE 117 HD13 -0.07 -0.03 -0.23 -0.04 0.88 0.51 2okiA1 ILE 118 H 0.09 0.60 0.25 -0.55 8.25 8.64 2okiA1 ILE 118 HA 0.06 0.32 1.17 -0.75 4.18 4.99 2okiA1 ILE 118 HB 0.15 -0.07 0.07 -0.04 1.89 2.00 2okiA1 ILE 118 HG12 0.10 0.10 -0.07 -0.04 1.49 1.58 2okiA1 ILE 118 HG13 0.20 -0.14 -0.48 -0.04 1.21 0.75 2okiA1 ILE 118 HG23 0.07 0.03 -0.08 -0.04 0.93 0.91 2okiA1 ILE 118 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2okiA1 GLY 119 H 0.03 0.20 0.15 -0.55 8.43 8.26 2okiA1 GLY 119 HA2 0.03 0.08 1.28 -0.51 4.01 4.89 2okiA1 GLY 119 HA3 0.02 -0.02 0.38 -0.51 4.01 3.88 2okiA1 LEU 120 H 0.03 0.58 0.42 -0.55 8.37 8.86 2okiA1 LEU 120 HA 0.04 0.21 0.92 -0.75 4.35 4.77 2okiA1 LEU 120 HB2 0.04 -0.01 0.03 -0.04 1.64 1.66 2okiA1 LEU 120 HB3 0.05 0.05 -0.05 -0.04 1.64 1.65 2okiA1 LEU 120 HG 0.03 0.08 -0.05 -0.04 1.64 1.66 2okiA1 LEU 120 HD13 0.03 -0.04 -0.16 -0.04 0.93 0.73 2okiA1 LEU 120 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 2okiA1 LYS 121 H 0.04 0.65 0.32 -0.55 8.42 8.88 2okiA1 LYS 121 HA 0.05 0.03 0.98 -0.75 4.32 4.62 2okiA1 LYS 121 HB2 0.04 0.10 -0.09 -0.04 1.87 1.87 2okiA1 LYS 121 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 2okiA1 LYS 121 HG2 0.08 0.04 -0.52 -0.04 1.46 1.02 2okiA1 LYS 121 HG3 0.07 -0.04 -0.12 -0.04 1.46 1.33 2okiA1 LYS 121 HD2 0.06 0.12 -0.11 -0.04 1.69 1.71 2okiA1 LYS 121 HD3 0.06 -0.05 -0.14 -0.04 1.68 1.51 2okiA1 LYS 121 HE2 0.19 -0.04 -0.09 -0.04 2.99 3.02 2okiA1 LYS 121 HE3 0.18 -0.03 -0.19 -0.04 2.99 2.90 2okiA1 GLN 122 H 0.05 0.17 0.11 -0.55 8.47 8.26 2okiA1 GLN 122 HA 0.06 0.19 0.74 -0.75 4.36 4.59 2okiA1 GLN 122 HB2 0.04 0.02 0.01 -0.04 2.15 2.18 2okiA1 GLN 122 HB3 0.05 -0.02 0.15 -0.04 2.02 2.15 2okiA1 GLN 122 HG2 0.03 -0.00 -0.07 -0.04 2.40 2.32 2okiA1 GLN 122 HG3 0.05 -0.06 -0.36 -0.04 2.39 1.98 2okiA1 GLN 122 HE21 0.03 0.10 -0.03 -0.04 6.97 7.03 2okiA1 GLN 122 HE22 0.02 -0.07 -0.08 -0.04 7.69 7.52 2okiA1 VAL 123 H 0.09 0.54 0.22 -0.55 8.24 8.55 2okiA1 VAL 123 HA 0.19 0.03 0.47 -0.75 4.13 4.07 2okiA1 VAL 123 HB 0.15 -0.05 0.31 -0.04 2.12 2.49 2okiA1 VAL 123 HG13 0.42 -0.01 -0.35 -0.04 0.97 0.99 2okiA1 VAL 123 HG23 0.14 0.02 -0.06 -0.04 0.95 1.02 2okiA1 SER 124 H 0.13 0.17 0.19 -0.55 8.46 8.41 2okiA1 SER 124 HA 0.03 0.16 0.65 -0.75 4.49 4.57 2okiA1 SER 124 HB2 0.02 0.05 -0.03 -0.04 3.95 3.95 2okiA1 SER 124 HB3 -0.01 -0.23 0.04 -0.04 3.93 3.69 2okiA1 THR 125 H -0.05 0.19 0.15 -0.55 8.28 8.03 2okiA1 THR 125 HA -0.28 0.16 0.54 -0.75 4.39 4.06 2okiA1 THR 125 HB -0.19 0.03 0.10 -0.04 4.32 4.23 2okiA1 THR 125 HG23 -0.13 0.01 0.01 -0.04 1.22 1.08 2okiA1 ASN 126 H -0.05 -0.02 -0.31 -0.55 8.53 7.60 2okiA1 ASN 126 HA -0.11 0.24 0.73 -0.75 4.76 4.86 2okiA1 ASN 126 HB2 -0.08 0.02 -0.04 -0.04 2.88 2.74 2okiA1 ASN 126 HB3 -0.05 -0.05 0.09 -0.04 2.79 2.74 2okiA1 ASN 126 HD21 -0.03 0.02 0.05 -0.04 7.03 7.03 2okiA1 ASN 126 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.70 2okiA1 GLU 127 H -0.05 0.24 -0.35 -0.55 8.60 7.90 2okiA1 GLU 127 HA -0.20 0.27 0.83 -0.75 4.29 4.43 2okiA1 GLU 127 HB2 -0.30 0.10 -0.04 -0.04 2.09 1.81 2okiA1 GLU 127 HB3 -1.62 -0.10 -0.14 -0.04 1.99 0.09 2okiA1 GLU 127 HG2 0.18 -0.01 -0.03 -0.04 2.34 2.43 2okiA1 GLU 127 HG3 -0.10 0.09 0.07 -0.04 2.34 2.36 2okiA1 PRO 128 HA -0.22 0.11 0.40 -0.51 4.44 4.22 2okiA1 PRO 128 HB2 -0.67 -0.06 0.10 -0.04 2.28 1.60 2okiA1 PRO 128 HB3 -0.62 0.08 0.06 -0.04 2.02 1.50 2okiA1 PRO 128 HG2 -1.65 0.06 0.06 -0.04 2.03 0.46 2okiA1 PRO 128 HG3 -0.47 0.09 0.09 -0.04 2.03 1.70 2okiA1 PRO 128 HD2 -0.33 0.07 0.16 -0.04 3.68 3.55 2okiA1 PRO 128 HD3 -0.25 0.23 0.25 -0.04 3.65 3.84 2okiA1 PHE 129 H -0.17 0.09 -0.15 -0.55 8.34 7.56 2okiA1 PHE 129 HA -0.04 0.13 0.29 -0.75 4.62 4.25 2okiA1 PHE 129 HB2 -0.13 0.01 0.09 -0.04 3.15 3.09 2okiA1 PHE 129 HB3 -0.05 -0.03 0.06 -0.04 3.06 2.99 2okiA1 PHE 129 HD2 -0.40 0.03 -0.20 -0.04 7.28 6.68 2okiA1 PHE 129 HE2 -0.81 0.01 -0.13 -0.04 7.38 6.41 2okiA1 PHE 129 HZ -0.25 -0.00 -0.11 -0.04 7.32 6.92 2okiA1 PHE 130 H -0.40 0.32 -0.87 -0.55 8.34 6.84 2okiA1 PHE 130 HA -0.04 0.10 0.67 -0.75 4.62 4.59 2okiA1 PHE 130 HB2 -0.47 0.06 0.03 -0.04 3.15 2.73 2okiA1 PHE 130 HB3 -0.24 0.04 -0.08 -0.04 3.06 2.74 2okiA1 PHE 130 HD2 -0.18 -0.01 -0.06 -0.04 7.28 6.98 2okiA1 PHE 130 HE2 0.09 -0.05 -0.44 -0.04 7.38 6.94 2okiA1 PHE 130 HZ 0.15 -0.01 -0.26 -0.04 7.32 7.16 2okiA1 ASN 131 H -0.07 0.32 0.08 -0.55 8.53 8.32 2okiA1 ASN 131 HA -0.03 -0.06 0.45 -0.75 4.76 4.37 2okiA1 ASN 131 HB2 -0.03 0.11 0.22 -0.04 2.88 3.13 2okiA1 ASN 131 HB3 -0.00 -0.06 0.05 -0.04 2.79 2.74 2okiA1 ASN 131 HD21 -0.09 -0.01 -0.27 -0.04 7.03 6.61 2okiA1 ASN 131 HD22 -0.08 -0.03 -0.10 -0.04 7.74 7.49 2okiA1 GLY 132 H 0.10 -0.26 0.39 -0.55 8.43 8.11 2okiA1 GLY 132 HA2 0.12 -0.04 0.28 -0.51 4.01 3.86 2okiA1 GLY 132 HA3 0.14 0.13 0.47 -0.51 4.01 4.24 2okiA1 HIS 133 H 0.17 -0.11 0.30 -0.55 8.41 8.23 2okiA1 HIS 133 HA 0.13 -0.01 0.38 -0.75 4.63 4.37 2okiA1 HIS 133 HB2 0.07 -0.04 0.19 -0.04 3.26 3.44 2okiA1 HIS 133 HB3 0.08 0.34 0.11 -0.04 3.20 3.69 2okiA1 HIS 133 HD2 0.07 0.23 -0.19 -0.04 6.97 7.03 2okiA1 HIS 133 HE1 0.14 -0.06 -0.05 -0.04 7.75 7.74 2okiA1 PHE 134 H 0.30 0.13 0.13 -0.55 8.34 8.35 2okiA1 PHE 134 HA -0.18 0.22 0.91 -0.75 4.62 4.82 2okiA1 PHE 134 HB2 0.00 -0.01 0.08 -0.04 3.15 3.18 2okiA1 PHE 134 HB3 -0.04 0.07 0.10 -0.04 3.06 3.14 2okiA1 PHE 134 HD2 -0.04 -0.13 -0.36 -0.04 7.28 6.70 2okiA1 PHE 134 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 2okiA1 PHE 134 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 2okiA1 PRO 135 HA -0.03 -0.10 0.37 -0.51 4.44 4.16 2okiA1 PRO 135 HB2 0.03 0.06 0.03 -0.04 2.28 2.36 2okiA1 PRO 135 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2okiA1 PRO 135 HG2 0.13 0.04 -0.02 -0.04 2.03 2.15 2okiA1 PRO 135 HG3 0.04 0.05 0.06 -0.04 2.03 2.15 2okiA1 PRO 135 HD2 0.19 0.05 0.21 -0.04 3.68 4.09 2okiA1 PRO 135 HD3 -0.13 0.14 0.21 -0.04 3.65 3.83 2okiA1 GLN 136 H 0.01 0.05 -0.05 -0.55 8.47 7.93 2okiA1 GLN 136 HA 0.04 0.04 0.43 -0.75 4.36 4.12 2okiA1 GLN 136 HB2 0.08 0.20 0.31 -0.04 2.15 2.70 2okiA1 GLN 136 HB3 0.17 0.02 -0.19 -0.04 2.02 1.98 2okiA1 GLN 136 HG2 0.05 0.03 -0.31 -0.04 2.40 2.12 2okiA1 GLN 136 HG3 0.04 -0.01 0.00 -0.04 2.39 2.38 2okiA1 GLN 136 HE21 -0.13 -0.01 -0.04 -0.04 6.97 6.75 2okiA1 GLN 136 HE22 0.08 0.07 -0.02 -0.04 7.69 7.78 2okiA1 LYS 137 H 0.16 0.20 -0.12 -0.55 8.42 8.11 2okiA1 LYS 137 HA 0.02 0.11 0.52 -0.75 4.32 4.22 2okiA1 LYS 137 HB2 0.03 0.12 -0.18 -0.04 1.87 1.81 2okiA1 LYS 137 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 2okiA1 LYS 137 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 2okiA1 LYS 137 HG3 0.05 0.01 -0.18 -0.04 1.46 1.31 2okiA1 LYS 137 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2okiA1 LYS 137 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2okiA1 LYS 137 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.91 2okiA1 LYS 137 HE3 0.04 0.01 -0.09 -0.04 2.99 2.90 2okiA1 GLN 138 H -0.04 0.08 0.03 -0.55 8.47 7.99 2okiA1 GLN 138 HA 0.32 0.10 0.52 -0.75 4.36 4.55 2okiA1 ILE 139 H 0.33 0.23 0.19 -0.55 8.25 8.45 2okiA1 ILE 139 HA 0.26 0.22 0.88 -0.75 4.18 4.78 2okiA1 ILE 139 HB 0.09 -0.03 0.10 -0.04 1.89 2.02 2okiA1 ILE 139 HG12 0.09 0.03 -0.22 -0.04 1.49 1.35 2okiA1 ILE 139 HG13 0.10 0.17 -0.40 -0.04 1.21 1.03 2okiA1 ILE 139 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.71 2okiA1 ILE 139 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2okiA1 MET 140 H 0.28 0.49 0.13 -0.55 8.47 8.82 2okiA1 MET 140 HA -0.13 0.08 0.32 -0.75 4.52 4.03 2okiA1 MET 140 HB2 0.07 -0.01 -0.05 -0.04 2.15 2.12 2okiA1 MET 140 HB3 0.01 -0.02 0.07 -0.04 2.03 2.05 2okiA1 MET 140 HG2 -0.32 0.03 -0.47 -0.04 2.63 1.83 2okiA1 MET 140 HG3 -0.95 -0.02 -0.14 -0.04 2.56 1.41 2okiA1 MET 140 HE3 -0.34 -0.03 -0.25 -0.04 2.10 1.44 2okiA1 PRO 141 HA -0.21 0.05 0.44 -0.51 4.44 4.21 2okiA1 PRO 141 HB2 -0.22 -0.19 0.16 -0.04 2.28 1.99 2okiA1 PRO 141 HB3 -0.16 0.03 0.13 -0.04 2.02 1.98 2okiA1 PRO 141 HG2 -0.04 0.09 0.12 -0.04 2.03 2.16 2okiA1 PRO 141 HG3 -0.04 0.15 0.17 -0.04 2.03 2.27 2okiA1 PRO 141 HD2 -0.42 -0.01 0.14 -0.04 3.68 3.35 2okiA1 PRO 141 HD3 -0.03 0.29 0.24 -0.04 3.65 4.11 2okiA1 GLY 142 H -0.51 0.22 0.18 -0.55 8.43 7.78 2okiA1 GLY 142 HA2 -0.33 0.14 0.36 -0.51 4.01 3.67 2okiA1 GLY 142 HA3 -1.82 0.08 0.34 -0.51 4.01 2.11 2okiA1 VAL 143 H -0.32 0.07 -0.43 -0.55 8.24 7.01 2okiA1 VAL 143 HA 0.27 0.10 0.46 -0.75 4.13 4.20 2okiA1 VAL 143 HB -0.11 -0.00 0.05 -0.04 2.12 2.01 2okiA1 VAL 143 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 2okiA1 VAL 143 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 2okiA1 LEU 144 H -0.19 0.36 -0.11 -0.55 8.37 7.88 2okiA1 LEU 144 HA -0.26 0.05 0.49 -0.75 4.35 3.87 2okiA1 LEU 144 HB2 -0.50 0.14 0.01 -0.04 1.64 1.25 2okiA1 LEU 144 HB3 -0.49 -0.03 0.09 -0.04 1.64 1.17 2okiA1 LEU 144 HG -0.23 -0.03 0.04 -0.04 1.64 1.38 2okiA1 LEU 144 HD13 -0.30 0.02 0.01 -0.04 0.93 0.62 2okiA1 LEU 144 HD23 -0.39 0.00 -0.05 -0.04 0.89 0.40 2okiA1 GLN 145 H -0.01 0.29 -0.77 -0.55 8.47 7.44 2okiA1 GLN 145 HA -0.05 0.07 0.55 -0.75 4.36 4.18 2okiA1 GLN 145 HB2 0.26 0.34 0.12 -0.04 2.15 2.82 2okiA1 GLN 145 HB3 0.14 -0.04 -0.09 -0.04 2.02 1.99 2okiA1 GLN 145 HG2 0.00 -0.05 -0.09 -0.04 2.40 2.21 2okiA1 GLN 145 HG3 -0.07 0.02 -0.24 -0.04 2.39 2.06 2okiA1 GLN 145 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 2okiA1 GLN 145 HE22 -0.05 0.13 -0.18 -0.04 7.69 7.56 2okiA1 ILE 146 H 0.16 0.34 -0.06 -0.55 8.25 8.13 2okiA1 ILE 146 HA 0.02 0.09 0.38 -0.75 4.18 3.91 2okiA1 ILE 146 HB 0.07 -0.00 0.01 -0.04 1.89 1.93 2okiA1 ILE 146 HG12 0.13 0.18 0.04 -0.04 1.49 1.80 2okiA1 ILE 146 HG13 0.21 -0.03 -0.23 -0.04 1.21 1.13 2okiA1 ILE 146 HG23 0.14 0.03 -0.01 -0.04 0.93 1.06 2okiA1 ILE 146 HD13 0.16 -0.01 -0.04 -0.04 0.88 0.96 2okiA1 GLU 147 H -0.04 0.24 -0.44 -0.55 8.60 7.81 2okiA1 GLU 147 HA -0.10 0.09 0.40 -0.75 4.29 3.92 2okiA1 GLU 147 HB2 -0.17 0.05 0.06 -0.04 2.09 1.99 2okiA1 GLU 147 HB3 -0.21 0.08 0.10 -0.04 1.99 1.92 2okiA1 GLU 147 HG2 -0.44 0.02 -0.02 -0.04 2.34 1.86 2okiA1 GLU 147 HG3 -0.07 -0.01 -0.30 -0.04 2.34 1.92 2okiA1 ALA 148 H -0.09 0.49 -0.14 -0.55 8.40 8.11 2okiA1 ALA 148 HA -0.01 -0.05 0.34 -0.75 4.34 3.86 2okiA1 ALA 148 HB3 -0.04 0.09 0.11 -0.04 1.41 1.52 2okiA1 LEU 149 H -0.04 0.46 -0.50 -0.55 8.37 7.74 2okiA1 LEU 149 HA -0.04 0.02 0.36 -0.75 4.35 3.94 2okiA1 LEU 149 HB2 -0.03 0.19 0.02 -0.04 1.64 1.78 2okiA1 LEU 149 HB3 -0.03 -0.00 -0.18 -0.04 1.64 1.39 2okiA1 LEU 149 HG -0.04 -0.01 -0.15 -0.04 1.64 1.39 2okiA1 LEU 149 HD13 -0.07 -0.01 -0.34 -0.04 0.93 0.47 2okiA1 LEU 149 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.71 2okiA1 ALA 150 H -0.12 0.33 -0.41 -0.55 8.40 7.65 2okiA1 ALA 150 HA -0.08 0.03 0.48 -0.75 4.34 4.02 2okiA1 ALA 150 HB3 -0.88 0.02 0.10 -0.04 1.41 0.61 2okiA1 GLN 151 H -0.07 0.72 -0.10 -0.55 8.47 8.47 2okiA1 GLN 151 HA 0.02 0.05 0.45 -0.75 4.36 4.12 2okiA1 GLN 151 HB2 0.01 0.12 0.06 -0.04 2.15 2.29 2okiA1 GLN 151 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2okiA1 GLN 151 HG2 0.05 -0.07 0.01 -0.04 2.40 2.35 2okiA1 GLN 151 HG3 -0.00 0.27 -0.15 -0.04 2.39 2.47 2okiA1 GLN 151 HE21 0.32 0.51 0.05 -0.04 6.97 7.80 2okiA1 GLN 151 HE22 0.20 -0.13 -0.03 -0.04 7.69 7.69 2okiA1 LEU 152 H -0.03 0.43 -0.30 -0.55 8.37 7.92 2okiA1 LEU 152 HA -0.03 0.03 0.32 -0.75 4.35 3.92 2okiA1 LEU 152 HB2 -0.02 0.19 0.06 -0.04 1.64 1.82 2okiA1 LEU 152 HB3 -0.03 0.10 -0.02 -0.04 1.64 1.64 2okiA1 LEU 152 HG -0.01 -0.04 -0.10 -0.04 1.64 1.45 2okiA1 LEU 152 HD13 -0.02 -0.02 -0.28 -0.04 0.93 0.58 2okiA1 LEU 152 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.75 2okiA1 ALA 153 H -0.04 0.49 -0.35 -0.55 8.40 7.95 2okiA1 ALA 153 HA -0.12 0.00 0.25 -0.75 4.34 3.72 2okiA1 ALA 153 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2okiA1 GLY 154 H -0.11 0.46 -0.41 -0.55 8.43 7.83 2okiA1 GLY 154 HA2 -0.55 0.03 0.44 -0.51 4.01 3.42 2okiA1 GLY 154 HA3 -0.11 0.14 0.25 -0.51 4.01 3.78 2okiA1 ILE 155 H -0.09 0.50 -0.16 -0.55 8.25 7.96 2okiA1 ILE 155 HA -0.06 0.03 0.29 -0.75 4.18 3.69 2okiA1 ILE 155 HB -0.06 0.12 -0.02 -0.04 1.89 1.89 2okiA1 ILE 155 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.42 2okiA1 ILE 155 HG13 -0.03 0.44 0.15 -0.04 1.21 1.73 2okiA1 ILE 155 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.78 2okiA1 ILE 155 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.71 2okiA1 LEU 156 H -0.17 0.23 -1.00 -0.55 8.37 6.88 2okiA1 LEU 156 HA -0.13 0.05 0.43 -0.75 4.35 3.95 2okiA1 LEU 156 HB2 -0.13 0.02 -0.09 -0.04 1.64 1.40 2okiA1 LEU 156 HB3 -0.20 0.23 -0.05 -0.04 1.64 1.58 2okiA1 LEU 156 HG -0.11 -0.03 -0.32 -0.04 1.64 1.15 2okiA1 LEU 156 HD13 -0.13 0.00 -0.33 -0.04 0.93 0.43 2okiA1 LEU 156 HD23 -0.15 -0.04 -0.19 -0.04 0.89 0.47 2okiA1 CYS 157 H -0.34 0.28 -0.01 -0.55 8.50 7.89 2okiA1 CYS 157 HA -0.24 0.00 0.37 -0.75 4.58 3.96 2okiA1 CYS 157 HB2 -0.80 0.07 0.13 -0.04 2.97 2.33 2okiA1 CYS 157 HB3 -1.77 -0.02 -0.04 -0.04 2.97 1.11 2okiA1 LEU 158 H -0.23 0.83 -0.16 -0.55 8.37 8.26 2okiA1 LEU 158 HA -0.01 0.04 0.35 -0.75 4.35 3.97 2okiA1 LEU 158 HB2 -0.07 0.06 -0.00 -0.04 1.64 1.59 2okiA1 LEU 158 HB3 -0.03 0.05 -0.08 -0.04 1.64 1.54 2okiA1 LEU 158 HG 0.04 -0.00 0.00 -0.04 1.64 1.64 2okiA1 LEU 158 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.01 2okiA1 LEU 158 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 2okiA1 LYS 159 H -0.10 0.31 -0.45 -0.55 8.42 7.63 2okiA1 LYS 159 HA -0.03 0.11 0.64 -0.75 4.32 4.28 2okiA1 LYS 159 HB2 -0.09 0.05 0.10 -0.04 1.87 1.89 2okiA1 LYS 159 HB3 -0.07 -0.09 0.15 -0.04 1.79 1.74 2okiA1 LYS 159 HG2 -0.05 0.06 -0.02 -0.04 1.46 1.41 2okiA1 LYS 159 HG3 -0.06 -0.06 0.00 -0.04 1.46 1.31 2okiA1 LYS 159 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.59 2okiA1 LYS 159 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.61 2okiA1 LYS 159 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2okiA1 LYS 159 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2okiA1 SER 160 H -0.06 0.43 -0.68 -0.55 8.46 7.60 2okiA1 SER 160 HA -0.10 0.11 0.81 -0.75 4.49 4.56 2okiA1 SER 160 HB2 -0.15 0.17 0.13 -0.04 3.95 4.07 2okiA1 SER 160 HB3 -0.42 -0.03 0.11 -0.04 3.93 3.55 2okiA1 ASN 167 HA -0.12 -0.12 0.24 -0.75 4.76 4.01 2okiA1 ASN 167 HB2 0.03 -0.01 0.24 -0.04 2.88 3.11 2okiA1 ASN 167 HB3 0.09 0.02 0.14 -0.04 2.79 3.01 2okiA1 ASN 167 HD21 -0.00 -0.00 0.15 -0.04 7.03 7.13 2okiA1 ASN 167 HD22 0.02 -0.01 0.07 -0.04 7.74 7.78 2okiA1 LEU 168 H -0.20 0.01 0.16 -0.55 8.37 7.80 2okiA1 LEU 168 HA 0.03 0.23 0.95 -0.75 4.35 4.81 2okiA1 LEU 168 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.56 2okiA1 LEU 168 HB3 -0.05 -0.12 0.03 -0.04 1.64 1.46 2okiA1 LEU 168 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 2okiA1 LEU 168 HD13 0.07 -0.03 -0.17 -0.04 0.93 0.76 2okiA1 LEU 168 HD23 0.04 0.03 0.00 -0.04 0.89 0.93 2okiA1 PHE 169 H 0.24 0.18 0.03 -0.55 8.34 8.24 2okiA1 PHE 169 HA 0.09 0.50 1.05 -0.75 4.62 5.51 2okiA1 PHE 169 HB2 0.08 -0.04 0.06 -0.04 3.15 3.21 2okiA1 PHE 169 HB3 0.21 -0.03 -0.11 -0.04 3.06 3.09 2okiA1 PHE 169 HD2 0.05 0.01 -0.24 -0.04 7.28 7.07 2okiA1 PHE 169 HE2 -0.14 0.06 -0.28 -0.04 7.38 6.98 2okiA1 PHE 169 HZ -0.30 -0.00 -0.17 -0.04 7.32 6.81 2okiA1 LEU 170 H 0.10 0.70 0.07 -0.55 8.37 8.69 2okiA1 LEU 170 HA 0.16 0.04 0.65 -0.75 4.35 4.45 2okiA1 PHE 171 H 0.24 0.14 0.11 -0.55 8.34 8.27 2okiA1 PHE 171 HA -0.62 0.08 0.44 -0.75 4.62 3.77 2okiA1 PHE 171 HB2 -0.11 0.00 0.11 -0.04 3.15 3.11 2okiA1 PHE 171 HB3 -0.10 -0.03 0.17 -0.04 3.06 3.06 2okiA1 PHE 171 HD2 -0.72 0.02 -0.05 -0.04 7.28 6.49 2okiA1 PHE 171 HE2 -0.21 -0.06 -0.07 -0.04 7.38 7.00 2okiA1 PHE 171 HZ -0.10 -0.03 -0.10 -0.04 7.32 7.05 2okiA1 ALA 172 H -0.17 0.45 0.62 -0.55 8.40 8.75 2okiA1 ALA 172 HA -0.16 0.07 0.59 -0.75 4.34 4.08 2okiA1 ALA 172 HB3 -0.07 -0.03 0.00 -0.04 1.41 1.28 2okiA1 GLY 173 H -0.36 0.39 0.31 -0.55 8.43 8.23 2okiA1 GLY 173 HA2 -0.35 0.13 0.53 -0.51 4.01 3.81 2okiA1 GLY 173 HA3 -0.19 0.03 0.34 -0.51 4.01 3.68 2okiA1 VAL 174 H -0.15 0.24 0.19 -0.55 8.24 7.97 2okiA1 VAL 174 HA -0.05 0.24 0.88 -0.75 4.13 4.45 2okiA1 VAL 174 HB -0.05 0.02 -0.15 -0.04 2.12 1.90 2okiA1 VAL 174 HG13 -0.06 -0.03 -0.06 -0.04 0.97 0.78 2okiA1 VAL 174 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 2okiA1 ASP 175 H -0.02 0.88 0.36 -0.55 8.40 9.07 2okiA1 ASP 175 HA -0.05 0.15 1.01 -0.75 4.63 4.99 2okiA1 ASP 175 HB2 -0.02 -0.00 -0.07 -0.04 2.71 2.58 2okiA1 ASP 175 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.68 2okiA1 GLY 176 H -0.06 0.17 0.16 -0.55 8.43 8.14 2okiA1 GLY 176 HA2 -0.08 0.07 0.36 -0.51 4.01 3.85 2okiA1 GLY 176 HA3 -0.07 0.03 0.42 -0.51 4.01 3.88 2okiA1 VAL 177 H -0.20 0.14 0.04 -0.55 8.24 7.67 2okiA1 VAL 177 HA -0.31 0.55 1.20 -0.75 4.13 4.81 2okiA1 VAL 177 HB -0.54 -0.06 0.09 -0.04 2.12 1.58 2okiA1 VAL 177 HG13 -0.94 -0.00 -0.15 -0.04 0.97 -0.17 2okiA1 VAL 177 HG23 -0.17 -0.02 -0.20 -0.04 0.95 0.52 2okiA1 ARG 178 H -0.33 0.64 0.35 -0.55 8.46 8.57 2okiA1 ARG 178 HA -0.22 0.17 0.93 -0.75 4.34 4.46 2okiA1 ARG 178 HB2 -0.11 -0.08 0.09 -0.04 1.90 1.76 2okiA1 ARG 178 HB3 -0.06 0.06 -0.07 -0.04 1.80 1.69 2okiA1 ARG 178 HG2 -0.11 -0.02 -0.31 -0.04 1.67 1.19 2okiA1 ARG 178 HG3 -0.06 0.01 -0.09 -0.04 1.67 1.49 2okiA1 ARG 178 HD2 -0.04 -0.00 -0.06 -0.04 3.22 3.08 2okiA1 ARG 178 HD3 -0.06 0.05 0.02 -0.04 3.22 3.18 2okiA1 TRP 179 H 0.11 0.22 0.08 -0.55 7.97 7.83 2okiA1 TRP 179 HA -0.01 0.14 0.88 -0.75 4.62 4.87 2okiA1 TRP 179 HB2 -0.01 -0.02 0.16 -0.04 3.23 3.32 2okiA1 TRP 179 HB3 -0.01 0.10 -0.03 -0.04 3.23 3.25 2okiA1 TRP 179 HD1 -0.03 0.15 0.08 -0.04 7.22 7.38 2okiA1 TRP 179 HE1 -0.04 0.44 0.11 -0.04 10.20 10.67 2okiA1 TRP 179 HE3 -0.01 0.03 0.02 -0.04 7.59 7.58 2okiA1 TRP 179 HZ2 -0.03 0.01 -0.32 -0.04 7.44 7.06 2okiA1 TRP 179 HZ3 -0.01 0.03 -0.01 -0.04 7.13 7.09 2okiA1 TRP 179 HH2 -0.02 0.01 -0.07 -0.04 7.19 7.07 2okiA1 LYS 180 H 0.11 0.17 -0.29 -0.55 8.42 7.85 2okiA1 LYS 180 HA 0.08 0.11 0.63 -0.75 4.32 4.39 2okiA1 LYS 180 HB2 0.06 -0.02 0.04 -0.04 1.87 1.91 2okiA1 LYS 180 HB3 0.05 0.03 -0.02 -0.04 1.79 1.81 2okiA1 LYS 180 HG2 0.02 -0.05 -0.27 -0.04 1.46 1.12 2okiA1 LYS 180 HG3 0.03 -0.00 -0.19 -0.04 1.46 1.26 2okiA1 LYS 180 HD2 0.03 0.03 -0.09 -0.04 1.69 1.62 2okiA1 LYS 180 HD3 0.03 0.01 -0.28 -0.04 1.68 1.40 2okiA1 LYS 180 HE2 -0.02 -0.04 -0.15 -0.04 2.99 2.74 2okiA1 LYS 180 HE3 0.00 0.00 -0.09 -0.04 2.99 2.86 2okiA1 LYS 181 H 0.09 0.03 0.24 -0.55 8.42 8.22 2okiA1 LYS 181 HA 0.07 0.23 0.95 -0.75 4.32 4.81 2okiA1 LYS 181 HB2 0.06 0.04 0.10 -0.04 1.87 2.03 2okiA1 LYS 181 HB3 0.06 0.03 -0.07 -0.04 1.79 1.78 2okiA1 LYS 181 HG2 0.05 0.05 0.10 -0.04 1.46 1.62 2okiA1 LYS 181 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.43 2okiA1 LYS 181 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 2okiA1 LYS 181 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 2okiA1 LYS 181 HE2 0.06 0.04 -0.13 -0.04 2.99 2.91 2okiA1 LYS 181 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.93 2okiA1 PRO 182 HA 0.03 0.06 0.46 -0.51 4.44 4.48 2okiA1 PRO 182 HB2 0.05 -0.00 -0.08 -0.04 2.28 2.21 2okiA1 PRO 182 HB3 0.03 0.03 0.00 -0.04 2.02 2.04 2okiA1 PRO 182 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 2okiA1 PRO 182 HG3 0.03 0.05 0.02 -0.04 2.03 2.09 2okiA1 PRO 182 HD2 0.05 0.08 0.19 -0.04 3.68 3.95 2okiA1 PRO 182 HD3 0.05 0.18 0.26 -0.04 3.65 4.09 2okiA1 VAL 183 H 0.05 0.22 0.15 -0.55 8.24 8.11 2okiA1 VAL 183 HA 0.08 0.15 0.83 -0.75 4.13 4.43 2okiA1 VAL 183 HB 0.05 -0.02 0.09 -0.04 2.12 2.21 2okiA1 VAL 183 HG13 0.09 -0.00 -0.15 -0.04 0.97 0.87 2okiA1 VAL 183 HG23 0.06 0.02 -0.13 -0.04 0.95 0.86 2okiA1 LEU 184 H 0.09 0.12 0.11 -0.55 8.37 8.15 2okiA1 LEU 184 HA 0.18 0.25 0.95 -0.75 4.35 4.98 2okiA1 LEU 184 HB2 0.05 -0.02 -0.01 -0.04 1.64 1.62 2okiA1 LEU 184 HB3 0.04 0.09 0.14 -0.04 1.64 1.87 2okiA1 LEU 184 HG 0.06 0.00 -0.19 -0.04 1.64 1.47 2okiA1 LEU 184 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2okiA1 LEU 184 HD23 0.07 0.03 -0.30 -0.04 0.89 0.65 2okiA1 PRO 185 HA 0.14 0.09 0.41 -0.51 4.44 4.56 2okiA1 PRO 185 HB2 -0.10 -0.01 0.01 -0.04 2.28 2.13 2okiA1 PRO 185 HB3 -0.12 -0.01 -0.22 -0.04 2.02 1.63 2okiA1 PRO 185 HG2 -0.46 -0.02 0.06 -0.04 2.03 1.56 2okiA1 PRO 185 HG3 -0.59 0.05 -0.06 -0.04 2.03 1.38 2okiA1 PRO 185 HD2 -0.05 0.06 0.22 -0.04 3.68 3.87 2okiA1 PRO 185 HD3 0.06 0.38 0.25 -0.04 3.65 4.30 2okiA1 GLY 186 H 0.06 0.72 0.30 -0.55 8.43 8.96 2okiA1 GLY 186 HA2 0.02 -0.03 0.37 -0.51 4.01 3.87 2okiA1 GLY 186 HA3 0.02 0.14 0.71 -0.51 4.01 4.37 2okiA1 ASP 187 H 0.07 0.31 -0.50 -0.55 8.40 7.73 2okiA1 ASP 187 HA 0.05 0.05 0.47 -0.75 4.63 4.44 2okiA1 ASP 187 HB2 0.08 0.18 0.10 -0.04 2.71 3.02 2okiA1 ASP 187 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.66 2okiA1 THR 188 H 0.05 0.14 0.17 -0.55 8.28 8.09 2okiA1 THR 188 HA 0.06 0.24 1.05 -0.75 4.39 4.98 2okiA1 THR 188 HB 0.04 -0.09 0.19 -0.04 4.32 4.42 2okiA1 THR 188 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 2okiA1 LEU 189 H 0.06 0.52 0.24 -0.55 8.37 8.64 2okiA1 LEU 189 HA 0.06 0.22 0.71 -0.75 4.35 4.58 2okiA1 LEU 189 HB2 0.05 -0.00 0.05 -0.04 1.64 1.70 2okiA1 LEU 189 HB3 0.04 -0.06 0.19 -0.04 1.64 1.77 2okiA1 LEU 189 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 2okiA1 LEU 189 HD13 0.03 0.04 -0.14 -0.04 0.93 0.82 2okiA1 LEU 189 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 2okiA1 THR 190 H 0.10 0.96 0.47 -0.55 8.28 9.27 2okiA1 THR 190 HA 0.08 0.18 1.04 -0.75 4.39 4.93 2okiA1 THR 190 HB 0.30 -0.13 0.19 -0.04 4.32 4.64 2okiA1 THR 190 HG23 0.18 0.02 -0.12 -0.04 1.22 1.26 2okiA1 MET 191 H 0.04 0.49 0.29 -0.55 8.47 8.75 2okiA1 MET 191 HA -0.11 0.39 1.18 -0.75 4.52 5.22 2okiA1 MET 191 HB2 -0.01 -0.07 -0.02 -0.04 2.15 2.02 2okiA1 MET 191 HB3 -0.04 0.01 0.02 -0.04 2.03 1.98 2okiA1 MET 191 HG2 -0.04 0.00 -0.18 -0.04 2.63 2.37 2okiA1 MET 191 HG3 -0.00 -0.07 -0.33 -0.04 2.56 2.12 2okiA1 MET 191 HE3 0.01 0.04 -0.15 -0.04 2.10 1.97 2okiA1 GLN 192 H -0.09 0.56 0.43 -0.55 8.47 8.83 2okiA1 GLN 192 HA 0.02 0.29 0.86 -0.75 4.36 4.78 2okiA1 GLN 192 HB2 0.11 0.02 -0.12 -0.04 2.15 2.12 2okiA1 GLN 192 HB3 0.04 -0.09 0.07 -0.04 2.02 1.99 2okiA1 GLN 192 HG2 0.04 -0.02 -0.08 -0.04 2.40 2.30 2okiA1 GLN 192 HG3 0.07 0.25 0.14 -0.04 2.39 2.81 2okiA1 GLN 192 HE21 0.06 -0.03 -0.08 -0.04 6.97 6.88 2okiA1 GLN 192 HE22 0.07 0.02 -0.07 -0.04 7.69 7.66 2okiA1 ALA 193 H -0.00 0.41 0.35 -0.55 8.40 8.60 2okiA1 ALA 193 HA -0.02 0.31 1.06 -0.75 4.34 4.94 2okiA1 ALA 193 HB3 -0.03 -0.02 0.00 -0.04 1.41 1.32 2okiA1 ASN 194 H -0.01 0.36 0.34 -0.55 8.53 8.68 2okiA1 ASN 194 HA -0.02 0.30 1.24 -0.75 4.76 5.52 2okiA1 ASN 194 HB2 -0.00 -0.06 0.08 -0.04 2.88 2.86 2okiA1 ASN 194 HB3 -0.01 0.12 0.09 -0.04 2.79 2.96 2okiA1 ASN 194 HD21 0.02 -0.03 -0.13 -0.04 7.03 6.85 2okiA1 ASN 194 HD22 0.01 0.01 -0.04 -0.04 7.74 7.67 2okiA1 LEU 195 H -0.06 0.81 0.29 -0.55 8.37 8.86 2okiA1 LEU 195 HA -0.04 0.02 0.56 -0.75 4.35 4.13 2okiA1 LEU 195 HB2 -0.14 -0.09 -0.12 -0.04 1.64 1.25 2okiA1 LEU 195 HB3 -0.11 0.14 -0.03 -0.04 1.64 1.60 2okiA1 LEU 195 HG -0.08 -0.05 -0.24 -0.04 1.64 1.23 2okiA1 LEU 195 HD13 0.01 0.05 0.04 -0.04 0.93 0.99 2okiA1 LEU 195 HD23 -0.46 0.03 -0.09 -0.04 0.89 0.33 2okiA1 ILE 196 H 0.03 0.70 0.56 -0.55 8.25 8.99 2okiA1 ILE 196 HA 0.01 0.16 0.94 -0.75 4.18 4.54 2okiA1 ILE 196 HB 0.05 -0.01 -0.09 -0.04 1.89 1.80 2okiA1 ILE 196 HG12 0.02 0.09 -0.13 -0.04 1.49 1.42 2okiA1 ILE 196 HG13 0.03 0.00 -0.11 -0.04 1.21 1.09 2okiA1 ILE 196 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 2okiA1 ILE 196 HD13 0.01 0.00 0.00 -0.04 0.88 0.85 2okiA1 SER 197 H 0.09 0.36 0.40 -0.55 8.46 8.77 2okiA1 SER 197 HA 0.08 0.14 0.56 -0.75 4.49 4.52 2okiA1 SER 197 HB2 0.10 -0.03 -0.06 -0.04 3.95 3.92 2okiA1 SER 197 HB3 0.09 -0.04 0.04 -0.04 3.93 3.97 2okiA1 PHE 198 H 0.20 0.20 -0.03 -0.55 8.34 8.16 2okiA1 PHE 198 HA 0.07 0.21 0.74 -0.75 4.62 4.88 2okiA1 PHE 198 HB2 0.02 -0.02 0.02 -0.04 3.15 3.13 2okiA1 PHE 198 HB3 0.04 -0.03 0.23 -0.04 3.06 3.26 2okiA1 PHE 198 HD2 0.03 0.04 0.06 -0.04 7.28 7.37 2okiA1 PHE 198 HE2 -0.06 0.02 0.02 -0.04 7.38 7.32 2okiA1 PHE 198 HZ -0.13 0.10 0.06 -0.04 7.32 7.31 2okiA1 LYS 199 H 0.10 0.23 -0.25 -0.55 8.42 7.94 2okiA1 LYS 199 HA 0.06 0.05 0.51 -0.75 4.32 4.20 2okiA1 LYS 199 HB2 0.04 0.06 0.28 -0.04 1.87 2.21 2okiA1 LYS 199 HB3 0.03 0.05 0.10 -0.04 1.79 1.92 2okiA1 LYS 199 HG2 0.06 -0.03 -0.07 -0.04 1.46 1.38 2okiA1 LYS 199 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.44 2okiA1 LYS 199 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2okiA1 LYS 199 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 2okiA1 LYS 199 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2okiA1 LYS 199 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 2okiA1 SER 200 H 0.05 0.25 0.16 -0.55 8.46 8.36 2okiA1 SER 200 HA -0.03 0.09 0.15 -0.75 4.49 3.95 2okiA1 SER 200 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 2okiA1 SER 200 HB3 0.04 0.05 0.14 -0.04 3.93 4.12 2okiA1 ALA 205 HA 0.20 0.02 0.38 -0.75 4.34 4.18 2okiA1 ALA 205 HB3 0.20 -0.02 0.07 -0.04 1.41 1.62 2okiA1 LYS 206 H 0.20 0.53 0.38 -0.55 8.42 8.98 2okiA1 LYS 206 HA 0.24 0.36 0.95 -0.75 4.32 5.11 2okiA1 LYS 206 HB2 0.10 -0.13 0.09 -0.04 1.87 1.89 2okiA1 LYS 206 HB3 0.10 0.01 0.07 -0.04 1.79 1.93 2okiA1 LYS 206 HG2 0.13 0.16 0.06 -0.04 1.46 1.78 2okiA1 LYS 206 HG3 0.12 -0.04 -0.48 -0.04 1.46 1.01 2okiA1 LYS 206 HD2 0.06 -0.05 -0.09 -0.04 1.69 1.58 2okiA1 LYS 206 HD3 0.06 -0.02 -0.08 -0.04 1.68 1.60 2okiA1 LYS 206 HE2 0.06 0.00 -0.07 -0.04 2.99 2.94 2okiA1 LYS 206 HE3 0.05 0.03 -0.07 -0.04 2.99 2.96 2okiA1 LEU 207 H 0.18 0.44 0.39 -0.55 8.37 8.84 2okiA1 LEU 207 HA 0.04 0.24 0.93 -0.75 4.35 4.80 2okiA1 LEU 207 HB2 0.05 -0.05 -0.10 -0.04 1.64 1.50 2okiA1 LEU 207 HB3 -0.02 0.07 -0.08 -0.04 1.64 1.57 2okiA1 LEU 207 HG -0.03 0.05 -0.35 -0.04 1.64 1.27 2okiA1 LEU 207 HD13 -0.08 -0.06 -0.27 -0.04 0.93 0.48 2okiA1 LEU 207 HD23 -0.21 -0.03 -0.17 -0.04 0.89 0.44 2okiA1 SER 208 H 0.01 0.42 0.38 -0.55 8.46 8.72 2okiA1 SER 208 HA 0.02 0.20 0.74 -0.75 4.49 4.70 2okiA1 SER 208 HB2 -0.01 0.03 0.18 -0.04 3.95 4.12 2okiA1 SER 208 HB3 0.01 0.09 0.10 -0.04 3.93 4.09 2okiA1 GLY 209 H -0.02 0.61 0.35 -0.55 8.43 8.82 2okiA1 GLY 209 HA2 -0.04 0.31 1.13 -0.51 4.01 4.90 2okiA1 GLY 209 HA3 -0.03 -0.04 0.34 -0.51 4.01 3.77 2okiA1 VAL 210 H -0.11 0.82 0.48 -0.55 8.24 8.89 2okiA1 VAL 210 HA -0.18 0.23 1.15 -0.75 4.13 4.58 2okiA1 VAL 210 HB -0.31 -0.01 0.08 -0.04 2.12 1.84 2okiA1 VAL 210 HG13 -0.43 -0.00 -0.02 -0.04 0.97 0.48 2okiA1 VAL 210 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 2okiA1 GLY 211 H -0.27 0.52 0.36 -0.55 8.43 8.50 2okiA1 GLY 211 HA2 -0.26 0.34 1.00 -0.51 4.01 4.58 2okiA1 GLY 211 HA3 -0.13 -0.03 0.28 -0.51 4.01 3.62 2okiA1 TYR 212 H -0.06 0.79 0.38 -0.55 8.29 8.85 2okiA1 TYR 212 HA 0.02 0.20 1.10 -0.75 4.56 5.13 2okiA1 TYR 212 HB2 0.01 -0.12 -0.14 -0.04 3.06 2.77 2okiA1 TYR 212 HB3 0.01 -0.00 -0.41 -0.04 2.98 2.53 2okiA1 TYR 212 HD2 0.01 -0.01 -0.17 -0.04 7.15 6.93 2okiA1 TYR 212 HE2 -0.00 0.02 -0.14 -0.04 6.85 6.68 2okiA1 VAL 213 H 0.15 0.76 0.18 -0.55 8.24 8.78 2okiA1 VAL 213 HA 0.09 0.31 0.90 -0.75 4.13 4.67 2okiA1 VAL 213 HB 0.07 0.07 0.13 -0.04 2.12 2.34 2okiA1 VAL 213 HG13 0.06 -0.02 -0.06 -0.04 0.97 0.90 2okiA1 VAL 213 HG23 0.07 0.00 -0.24 -0.04 0.95 0.74 2okiA1 ASN 214 H 0.05 0.23 0.15 -0.55 8.53 8.42 2okiA1 ASN 214 HA 0.02 0.05 0.35 -0.75 4.76 4.43 2okiA1 ASN 214 HB2 0.03 0.22 0.15 -0.04 2.88 3.24 2okiA1 ASN 214 HB3 0.01 0.02 0.24 -0.04 2.79 3.02 2okiA1 ASN 214 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 2okiA1 ASN 214 HD22 0.03 0.07 -0.10 -0.04 7.74 7.70 2okiA1 GLY 215 H 0.00 0.06 -0.16 -0.55 8.43 7.79 2okiA1 GLY 215 HA2 -0.19 0.00 0.23 -0.51 4.01 3.55 2okiA1 GLY 215 HA3 -0.07 0.12 0.37 -0.51 4.01 3.91 2okiA1 LYS 216 H 0.06 0.27 -0.75 -0.55 8.42 7.45 2okiA1 LYS 216 HA 0.06 0.15 0.93 -0.75 4.32 4.70 2okiA1 LYS 216 HB2 0.05 0.20 0.11 -0.04 1.87 2.19 2okiA1 LYS 216 HB3 0.06 0.03 -0.03 -0.04 1.79 1.81 2okiA1 LYS 216 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 2okiA1 LYS 216 HG3 0.02 0.07 -0.13 -0.04 1.46 1.37 2okiA1 LYS 216 HD2 0.03 -0.01 0.00 -0.04 1.69 1.68 2okiA1 LYS 216 HD3 0.02 -0.04 0.00 -0.04 1.68 1.63 2okiA1 LYS 216 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 2okiA1 LYS 216 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 2okiA1 VAL 217 H 0.13 0.16 0.13 -0.55 8.24 8.11 2okiA1 VAL 217 HA 0.19 0.12 0.57 -0.75 4.13 4.25 2okiA1 VAL 217 HB 0.09 0.00 0.14 -0.04 2.12 2.31 2okiA1 VAL 217 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 2okiA1 VAL 217 HG23 0.23 0.02 0.00 -0.04 0.95 1.16 2okiA1 VAL 218 H 0.02 0.71 0.51 -0.55 8.24 8.93 2okiA1 VAL 218 HA 0.07 -0.02 1.08 -0.75 4.13 4.50 2okiA1 VAL 218 HB 0.08 0.25 0.09 -0.04 2.12 2.50 2okiA1 VAL 218 HG13 0.08 0.02 -0.17 -0.04 0.97 0.85 2okiA1 VAL 218 HG23 0.04 0.02 -0.26 -0.04 0.95 0.71 2okiA1 ILE 219 H -0.02 0.19 0.25 -0.55 8.25 8.12 2okiA1 ILE 219 HA -0.04 0.18 0.71 -0.75 4.18 4.27 2okiA1 ILE 219 HB 0.19 0.25 0.16 -0.04 1.89 2.44 2okiA1 ILE 219 HG12 -0.17 0.01 -0.35 -0.04 1.49 0.94 2okiA1 ILE 219 HG13 -0.43 0.04 -0.02 -0.04 1.21 0.77 2okiA1 ILE 219 HG23 -0.00 -0.04 -0.15 -0.04 0.93 0.69 2okiA1 ILE 219 HD13 0.15 -0.01 -0.17 -0.04 0.88 0.81 2okiA1 ASN 220 H -0.20 0.74 0.43 -0.55 8.53 8.95 2okiA1 ASN 220 HA -0.12 0.24 1.13 -0.75 4.76 5.26 2okiA1 ASN 220 HB2 -0.11 -0.05 0.17 -0.04 2.88 2.85 2okiA1 ASN 220 HB3 -0.09 0.06 -0.01 -0.04 2.79 2.71 2okiA1 ASN 220 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 2okiA1 ASN 220 HD22 -0.06 0.08 0.10 -0.04 7.74 7.81 2okiA1 ILE 221 H -0.09 0.54 0.31 -0.55 8.25 8.45 2okiA1 ILE 221 HA -0.13 0.28 0.99 -0.75 4.18 4.56 2okiA1 ILE 221 HB -0.05 -0.02 0.16 -0.04 1.89 1.94 2okiA1 ILE 221 HG12 -0.18 -0.01 -0.07 -0.04 1.49 1.19 2okiA1 ILE 221 HG13 -0.16 -0.08 -0.58 -0.04 1.21 0.35 2okiA1 ILE 221 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.67 2okiA1 ILE 221 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.66 2okiA1 SER 222 H -0.07 0.70 0.39 -0.55 8.46 8.93 2okiA1 SER 222 HA -0.02 -0.00 0.53 -0.75 4.49 4.24 2okiA1 SER 222 HB2 -0.03 0.03 -0.02 -0.04 3.95 3.89 2okiA1 SER 222 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 2okiA1 GLU 223 H -0.01 0.38 0.01 -0.55 8.60 8.43 2okiA1 GLU 223 HA 0.05 0.32 0.57 -0.75 4.29 4.48 2okiA1 GLU 223 HB2 0.03 0.16 0.01 -0.04 2.09 2.25 2okiA1 GLU 223 HB3 0.01 -0.14 -0.20 -0.04 1.99 1.62 2okiA1 GLU 223 HG2 0.03 -0.15 -0.38 -0.04 2.34 1.79 2okiA1 GLU 223 HG3 0.08 0.12 -0.24 -0.04 2.34 2.26 2okiA1 MET 224 H 0.15 0.66 0.38 -0.55 8.47 9.11 2okiA1 MET 224 HA 0.16 0.14 0.98 -0.75 4.52 5.04 2okiA1 MET 224 HB2 0.47 -0.01 0.08 -0.04 2.15 2.65 2okiA1 MET 224 HB3 0.42 0.02 -0.02 -0.04 2.03 2.41 2okiA1 MET 224 HG2 0.22 -0.01 -0.08 -0.04 2.63 2.73 2okiA1 MET 224 HG3 0.13 -0.03 -0.20 -0.04 2.56 2.42 2okiA1 MET 224 HE3 0.07 -0.01 -0.32 -0.04 2.10 1.79 2okiA1 THR 225 H -0.04 0.76 0.36 -0.55 8.28 8.81 2okiA1 THR 225 HA 0.21 0.38 1.08 -0.75 4.39 5.30 2okiA1 THR 225 HB -0.07 -0.22 0.15 -0.04 4.32 4.13 2okiA1 THR 225 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 2okiA1 PHE 226 H 0.45 0.75 0.24 -0.55 8.34 9.23 2okiA1 PHE 226 HA 0.20 0.02 0.98 -0.75 4.62 5.06 2okiA1 PHE 226 HB2 0.28 0.05 0.00 -0.04 3.15 3.44 2okiA1 PHE 226 HB3 0.37 -0.00 -0.22 -0.04 3.06 3.17 2okiA1 PHE 226 HD2 0.18 0.08 -0.35 -0.04 7.28 7.15 2okiA1 PHE 226 HE2 -0.01 0.03 -0.15 -0.04 7.38 7.20 2okiA1 PHE 226 HZ -0.22 -0.02 -0.05 -0.04 7.32 7.00 2okiA1 ALA 227 H 0.12 0.66 0.28 -0.55 8.40 8.91 2okiA1 ALA 227 HA 0.03 0.20 0.77 -0.75 4.34 4.58 2okiA1 ALA 227 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 2okiA1 LEU 228 H -0.09 0.10 0.18 -0.55 8.37 8.01 2okiA1 LEU 228 HA -0.35 0.51 1.14 -0.75 4.35 4.89 2okiA1 LEU 228 HB2 -0.19 -0.02 0.10 -0.04 1.64 1.48 2okiA1 LEU 228 HB3 -0.17 -0.04 -0.00 -0.04 1.64 1.38 2okiA1 LEU 228 HG -0.33 -0.01 -0.03 -0.04 1.64 1.23 2okiA1 LEU 228 HD13 -0.25 -0.07 0.06 -0.04 0.93 0.63 2okiA1 LEU 228 HD23 -1.15 0.13 -0.19 -0.04 0.89 -0.35 2okiA1 SER 229 H -0.18 0.22 0.25 -0.55 8.46 8.20 2okiA1 SER 229 HA -0.07 0.02 0.21 -0.75 4.49 3.90 2okiA1 SER 229 HB2 -0.06 0.23 -0.06 -0.04 3.95 4.01 2okiA1 SER 229 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.92