============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 61.134 55.928 128.179 -99.200 -91.000 TYR 7 0.840 46.602 59.421 133.348 -99.200 -91.000 TYR 17 0.840 34.699 75.029 138.977 -99.200 -91.000 TYR 42 0.840 36.912 67.723 134.499 -99.200 -91.000 PHE 47 1.000 40.440 64.754 135.694 -99.200 -91.000 TYR 62 0.840 49.082 55.136 134.934 -99.200 -91.000 HIS 71 0.900 42.442 59.572 138.381 -99.200 -91.000 HIS 72 0.900 35.305 56.182 138.118 -99.200 -91.000 PHE 79 1.000 56.099 54.570 129.667 -99.200 -91.000 PHE 87 1.000 52.101 67.275 124.940 -99.200 -91.000 TRP 90 1.040 52.883 76.127 131.168 -99.200 -91.000 TRP6 90 1.020 52.252 76.061 128.879 -99.200 -91.000 TYR 112 0.840 43.644 66.151 116.010 -99.200 -91.000 PHE 118 1.000 38.077 64.878 126.061 -99.200 -91.000 PHE 129 1.000 52.096 64.166 119.948 -99.200 -91.000 PHE 131 1.000 41.362 67.136 122.432 -99.200 -91.000 TYR 136 0.840 52.987 72.625 124.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0pA1 GLY 102 HA2 0.05 -0.01 0.19 -0.51 4.01 3.73 1x0pA1 GLY 102 HA3 0.07 -0.00 0.17 -0.51 4.01 3.74 1x0pA1 LEU 103 H -0.04 0.13 0.13 -0.55 8.37 8.04 1x0pA1 LEU 103 HA 0.07 0.13 0.59 -0.75 4.35 4.39 1x0pA1 LEU 103 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 1x0pA1 LEU 103 HB3 -0.07 0.15 0.14 -0.04 1.64 1.81 1x0pA1 LEU 103 HG -0.04 -0.00 -0.27 -0.04 1.64 1.29 1x0pA1 LEU 103 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 1x0pA1 LEU 103 HD23 -0.02 -0.00 -0.28 -0.04 0.89 0.55 1x0pA1 HIS 104 H 0.10 0.63 0.37 -0.55 8.41 8.97 1x0pA1 HIS 104 HA -0.17 0.12 1.07 -0.75 4.63 4.90 1x0pA1 HIS 104 HB2 -0.20 0.05 -0.09 -0.04 3.26 2.98 1x0pA1 HIS 104 HB3 -0.74 -0.01 -0.02 -0.04 3.20 2.39 1x0pA1 HIS 104 HD2 -0.16 -0.07 -0.36 -0.04 6.97 6.34 1x0pA1 HIS 104 HE1 0.03 0.06 -0.14 -0.04 7.75 7.65 1x0pA1 ARG 105 H -0.26 0.63 0.34 -0.55 8.46 8.62 1x0pA1 ARG 105 HA -0.04 0.33 1.19 -0.75 4.34 5.06 1x0pA1 ARG 105 HB2 0.01 -0.05 -0.07 -0.04 1.90 1.75 1x0pA1 ARG 105 HB3 -0.07 -0.04 0.04 -0.04 1.80 1.69 1x0pA1 ARG 105 HG2 0.04 -0.02 -0.40 -0.04 1.67 1.24 1x0pA1 ARG 105 HG3 0.06 0.12 -0.01 -0.04 1.67 1.79 1x0pA1 ARG 105 HD2 0.33 0.00 -0.10 -0.04 3.22 3.41 1x0pA1 ARG 105 HD3 0.33 -0.09 -0.07 -0.04 3.22 3.35 1x0pA1 LEU 106 H 0.01 0.88 0.45 -0.55 8.37 9.16 1x0pA1 LEU 106 HA 0.07 0.29 1.13 -0.75 4.35 5.08 1x0pA1 LEU 106 HB2 0.33 -0.01 0.02 -0.04 1.64 1.93 1x0pA1 LEU 106 HB3 0.14 -0.01 0.16 -0.04 1.64 1.89 1x0pA1 LEU 106 HG 0.17 -0.03 -0.30 -0.04 1.64 1.44 1x0pA1 LEU 106 HD13 -0.01 0.04 0.07 -0.04 0.93 0.98 1x0pA1 LEU 106 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1x0pA1 ILE 107 H 0.08 0.57 0.44 -0.55 8.25 8.79 1x0pA1 ILE 107 HA -0.00 0.35 1.04 -0.75 4.18 4.81 1x0pA1 ILE 107 HB 0.05 -0.14 0.14 -0.04 1.89 1.89 1x0pA1 ILE 107 HG12 0.01 0.07 0.00 -0.04 1.49 1.54 1x0pA1 ILE 107 HG13 0.05 -0.06 -0.54 -0.04 1.21 0.63 1x0pA1 ILE 107 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1x0pA1 ILE 107 HD13 0.17 -0.02 -0.12 -0.04 0.88 0.87 1x0pA1 TYR 108 H -0.18 0.67 0.43 -0.55 8.29 8.66 1x0pA1 TYR 108 HA 0.03 0.09 0.89 -0.75 4.56 4.81 1x0pA1 TYR 108 HB2 0.08 0.10 0.04 -0.04 3.06 3.24 1x0pA1 TYR 108 HB3 -0.11 -0.06 -0.17 -0.04 2.98 2.60 1x0pA1 TYR 108 HD2 0.12 0.08 -0.24 -0.04 7.15 7.07 1x0pA1 TYR 108 HE2 0.20 -0.00 -0.25 -0.04 6.85 6.76 1x0pA1 LEU 109 H 0.23 0.65 0.42 -0.55 8.37 9.12 1x0pA1 LEU 109 HA 0.03 0.26 0.99 -0.75 4.35 4.88 1x0pA1 LEU 109 HB2 0.02 0.04 0.19 -0.04 1.64 1.85 1x0pA1 LEU 109 HB3 0.01 -0.05 0.02 -0.04 1.64 1.57 1x0pA1 LEU 109 HG 0.08 0.09 0.12 -0.04 1.64 1.89 1x0pA1 LEU 109 HD13 0.03 -0.00 -0.27 -0.04 0.93 0.65 1x0pA1 LEU 109 HD23 -0.02 -0.04 -0.26 -0.04 0.89 0.53 1x0pA1 SER 110 H 0.20 0.52 0.42 -0.55 8.46 9.05 1x0pA1 SER 110 HA 0.09 0.28 0.42 -0.75 4.49 4.53 1x0pA1 SER 110 HB2 0.02 0.08 -0.05 -0.04 3.95 3.96 1x0pA1 SER 110 HB3 0.33 0.03 -0.27 -0.04 3.93 3.98 1x0pA1 CYS 111 H -0.12 0.77 0.28 -0.55 8.50 8.88 1x0pA1 CYS 111 HA -0.02 0.17 1.06 -0.75 4.58 5.03 1x0pA1 CYS 111 HB2 -0.85 -0.04 0.11 -0.04 2.97 2.15 1x0pA1 CYS 111 HB3 -0.20 0.08 0.07 -0.04 2.97 2.88 1x0pA1 ALA 112 H 0.02 0.46 0.16 -0.55 8.40 8.49 1x0pA1 ALA 112 HA 0.32 0.10 0.53 -0.75 4.34 4.54 1x0pA1 ALA 112 HB3 -0.06 -0.03 -0.02 -0.04 1.41 1.27 1x0pA1 THR 113 H 0.22 0.62 0.11 -0.55 8.28 8.68 1x0pA1 THR 113 HA 0.29 0.03 0.41 -0.75 4.39 4.37 1x0pA1 THR 113 HB 0.12 -0.08 0.03 -0.04 4.32 4.35 1x0pA1 THR 113 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 1x0pA1 ASP 114 H 0.11 0.11 0.14 -0.55 8.40 8.22 1x0pA1 ASP 114 HA 0.06 -0.02 0.39 -0.75 4.63 4.30 1x0pA1 ASP 114 HB2 0.03 0.01 0.12 -0.04 2.71 2.82 1x0pA1 ASP 114 HB3 0.03 0.00 0.01 -0.04 2.70 2.70 1x0pA1 GLY 115 H 0.02 0.10 0.17 -0.55 8.43 8.17 1x0pA1 GLY 115 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1x0pA1 GLY 115 HA3 0.01 0.16 0.66 -0.51 4.01 4.33 1x0pA1 LEU 116 H 0.02 0.35 -0.09 -0.55 8.37 8.10 1x0pA1 LEU 116 HA -0.01 -0.03 0.35 -0.75 4.35 3.90 1x0pA1 LEU 116 HB2 0.02 0.22 0.09 -0.04 1.64 1.93 1x0pA1 LEU 116 HB3 -0.03 -0.10 0.05 -0.04 1.64 1.52 1x0pA1 LEU 116 HG -0.15 0.02 -0.24 -0.04 1.64 1.24 1x0pA1 LEU 116 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1x0pA1 LEU 116 HD23 -0.37 -0.02 -0.08 -0.04 0.89 0.38 1x0pA1 SER 117 H -0.04 0.03 0.24 -0.55 8.46 8.14 1x0pA1 SER 117 HA -0.17 0.25 0.90 -0.75 4.49 4.72 1x0pA1 SER 117 HB2 -0.00 -0.07 0.19 -0.04 3.95 4.03 1x0pA1 SER 117 HB3 -0.03 0.20 0.10 -0.04 3.93 4.16 1x0pA1 TYR 118 H -0.07 0.21 0.17 -0.55 8.29 8.05 1x0pA1 TYR 118 HA 0.00 0.08 0.45 -0.75 4.56 4.34 1x0pA1 TYR 118 HB2 0.01 0.04 0.14 -0.04 3.06 3.21 1x0pA1 TYR 118 HB3 0.00 0.02 0.01 -0.04 2.98 2.97 1x0pA1 TYR 118 HD2 0.02 -0.01 0.04 -0.04 7.15 7.16 1x0pA1 TYR 118 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1x0pA1 PRO 119 HA 0.05 0.09 0.44 -0.51 4.44 4.52 1x0pA1 PRO 119 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 1x0pA1 PRO 119 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 1x0pA1 PRO 119 HG2 0.05 0.10 0.06 -0.04 2.03 2.20 1x0pA1 PRO 119 HG3 0.07 0.08 0.05 -0.04 2.03 2.18 1x0pA1 PRO 119 HD2 0.05 0.05 0.07 -0.04 3.68 3.81 1x0pA1 PRO 119 HD3 0.17 0.09 0.18 -0.04 3.65 4.04 1x0pA1 ASP 120 H 0.01 0.14 -0.41 -0.55 8.40 7.60 1x0pA1 ASP 120 HA -0.00 0.07 0.41 -0.75 4.63 4.35 1x0pA1 ASP 120 HB2 -0.02 0.17 0.14 -0.04 2.71 2.96 1x0pA1 ASP 120 HB3 -0.02 0.03 0.01 -0.04 2.70 2.69 1x0pA1 LEU 121 H 0.01 0.36 -0.17 -0.55 8.37 8.02 1x0pA1 LEU 121 HA -0.02 0.03 0.36 -0.75 4.35 3.98 1x0pA1 LEU 121 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 1x0pA1 LEU 121 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 1x0pA1 LEU 121 HG -0.08 0.10 -0.02 -0.04 1.64 1.59 1x0pA1 LEU 121 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.85 1x0pA1 LEU 121 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 1x0pA1 ARG 122 H 0.04 0.43 -0.22 -0.55 8.46 8.15 1x0pA1 ARG 122 HA 0.01 0.02 0.39 -0.75 4.34 4.01 1x0pA1 ARG 122 HB2 0.02 0.14 0.17 -0.04 1.90 2.19 1x0pA1 ARG 122 HB3 0.01 -0.02 0.00 -0.04 1.80 1.76 1x0pA1 ARG 122 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1x0pA1 ARG 122 HG3 0.04 -0.01 0.01 -0.04 1.67 1.68 1x0pA1 ARG 122 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1x0pA1 ARG 122 HD3 0.06 -0.04 -0.25 -0.04 3.22 2.95 1x0pA1 ASP 123 H 0.00 0.50 -0.18 -0.55 8.40 8.17 1x0pA1 ASP 123 HA -0.00 0.01 0.43 -0.75 4.63 4.31 1x0pA1 ASP 123 HB2 -0.00 0.02 0.10 -0.04 2.71 2.79 1x0pA1 ASP 123 HB3 -0.01 0.10 0.18 -0.04 2.70 2.92 1x0pA1 ILE 124 H -0.03 0.73 -0.03 -0.55 8.25 8.36 1x0pA1 ILE 124 HA -0.06 0.01 0.36 -0.75 4.18 3.73 1x0pA1 ILE 124 HB -0.08 0.07 0.14 -0.04 1.89 1.99 1x0pA1 ILE 124 HG12 -0.16 -0.02 -0.02 -0.04 1.49 1.25 1x0pA1 ILE 124 HG13 -0.08 0.07 0.05 -0.04 1.21 1.21 1x0pA1 ILE 124 HG23 -0.16 -0.01 -0.20 -0.04 0.93 0.52 1x0pA1 ILE 124 HD13 -0.17 -0.03 -0.15 -0.04 0.88 0.49 1x0pA1 MET 125 H -0.02 0.65 -0.21 -0.55 8.47 8.33 1x0pA1 MET 125 HA -0.02 -0.02 0.28 -0.75 4.52 4.01 1x0pA1 MET 125 HB2 -0.01 0.11 0.12 -0.04 2.15 2.33 1x0pA1 MET 125 HB3 -0.01 -0.04 -0.07 -0.04 2.03 1.88 1x0pA1 MET 125 HG2 -0.01 0.21 0.02 -0.04 2.63 2.81 1x0pA1 MET 125 HG3 -0.01 -0.06 -0.06 -0.04 2.56 2.38 1x0pA1 MET 125 HE3 -0.02 -0.03 -0.33 -0.04 2.10 1.67 1x0pA1 ALA 126 H -0.00 0.67 -0.11 -0.55 8.40 8.41 1x0pA1 ALA 126 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1x0pA1 ALA 126 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1x0pA1 LYS 127 H -0.01 0.62 -0.08 -0.55 8.42 8.40 1x0pA1 LYS 127 HA 0.00 0.02 0.49 -0.75 4.32 4.07 1x0pA1 LYS 127 HB2 -0.02 0.13 0.11 -0.04 1.87 2.05 1x0pA1 LYS 127 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 1x0pA1 LYS 127 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1x0pA1 LYS 127 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1x0pA1 LYS 127 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1x0pA1 LYS 127 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1x0pA1 LYS 127 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1x0pA1 LYS 127 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.90 1x0pA1 SER 128 H -0.01 0.62 -0.11 -0.55 8.46 8.42 1x0pA1 SER 128 HA 0.01 -0.02 0.34 -0.75 4.49 4.07 1x0pA1 SER 128 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 1x0pA1 SER 128 HB3 0.02 -0.02 -0.10 -0.04 3.93 3.78 1x0pA1 GLU 129 H 0.02 0.63 -0.18 -0.55 8.60 8.53 1x0pA1 GLU 129 HA 0.06 -0.02 0.32 -0.75 4.29 3.90 1x0pA1 GLU 129 HB2 0.03 0.19 0.16 -0.04 2.09 2.43 1x0pA1 GLU 129 HB3 0.05 -0.05 0.01 -0.04 1.99 1.96 1x0pA1 GLU 129 HG2 0.09 -0.08 0.07 -0.04 2.34 2.38 1x0pA1 GLU 129 HG3 0.06 -0.06 -0.03 -0.04 2.34 2.26 1x0pA1 VAL 130 H 0.02 0.41 -0.19 -0.55 8.24 7.93 1x0pA1 VAL 130 HA 0.03 0.02 0.44 -0.75 4.13 3.87 1x0pA1 VAL 130 HB 0.01 0.09 0.19 -0.04 2.12 2.37 1x0pA1 VAL 130 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.83 1x0pA1 VAL 130 HG23 0.02 0.05 0.07 -0.04 0.95 1.05 1x0pA1 ASN 131 H 0.02 0.74 0.01 -0.55 8.53 8.76 1x0pA1 ASN 131 HA 0.02 0.01 0.44 -0.75 4.76 4.47 1x0pA1 ASN 131 HB2 0.02 0.07 0.12 -0.04 2.88 3.05 1x0pA1 ASN 131 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.70 1x0pA1 ASN 131 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.89 1x0pA1 ASN 131 HD22 0.00 -0.01 -0.11 -0.04 7.74 7.57 1x0pA1 ASN 132 H 0.04 0.83 -0.03 -0.55 8.53 8.82 1x0pA1 ASN 132 HA 0.05 -0.09 0.41 -0.75 4.76 4.37 1x0pA1 ASN 132 HB2 0.06 0.04 0.11 -0.04 2.88 3.05 1x0pA1 ASN 132 HB3 0.07 0.32 0.05 -0.04 2.79 3.19 1x0pA1 ASN 132 HD21 0.06 -0.17 -0.12 -0.04 7.03 6.77 1x0pA1 ASN 132 HD22 0.07 0.51 -0.08 -0.04 7.74 8.20 1x0pA1 LEU 133 H 0.04 0.52 -0.18 -0.55 8.37 8.21 1x0pA1 LEU 133 HA 0.04 0.02 0.40 -0.75 4.35 4.05 1x0pA1 LEU 133 HB2 0.04 0.31 0.26 -0.04 1.64 2.21 1x0pA1 LEU 133 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 1x0pA1 LEU 133 HG 0.04 -0.05 0.09 -0.04 1.64 1.68 1x0pA1 LEU 133 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1x0pA1 LEU 133 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1x0pA1 ARG 134 H 0.03 0.43 -0.24 -0.55 8.46 8.13 1x0pA1 ARG 134 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 1x0pA1 ARG 134 HB2 0.02 0.02 0.16 -0.04 1.90 2.06 1x0pA1 ARG 134 HB3 0.02 0.18 0.26 -0.04 1.80 2.22 1x0pA1 ARG 134 HG2 0.02 -0.01 -0.19 -0.04 1.67 1.44 1x0pA1 ARG 134 HG3 0.02 -0.06 0.04 -0.04 1.67 1.62 1x0pA1 ARG 134 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1x0pA1 ARG 134 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1x0pA1 ASP 135 H 0.03 0.69 0.03 -0.55 8.40 8.61 1x0pA1 ASP 135 HA 0.03 0.05 0.52 -0.75 4.63 4.48 1x0pA1 ASP 135 HB2 0.04 0.04 0.06 -0.04 2.71 2.81 1x0pA1 ASP 135 HB3 0.04 -0.15 0.10 -0.04 2.70 2.65 1x0pA1 GLY 136 H 0.03 0.39 -0.51 -0.55 8.43 7.80 1x0pA1 GLY 136 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 1x0pA1 GLY 136 HA3 0.03 -0.05 0.53 -0.51 4.01 4.01 1x0pA1 ILE 137 H 0.05 0.60 0.04 -0.55 8.25 8.38 1x0pA1 ILE 137 HA 0.06 0.32 1.09 -0.75 4.18 4.89 1x0pA1 ILE 137 HB 0.06 -0.09 0.10 -0.04 1.89 1.92 1x0pA1 ILE 137 HG12 0.07 0.02 -0.13 -0.04 1.49 1.40 1x0pA1 ILE 137 HG13 0.06 0.06 -0.37 -0.04 1.21 0.91 1x0pA1 ILE 137 HG23 0.07 0.01 -0.08 -0.04 0.93 0.89 1x0pA1 ILE 137 HD13 0.07 -0.05 -0.27 -0.04 0.88 0.58 1x0pA1 THR 138 H 0.08 0.39 0.41 -0.55 8.28 8.61 1x0pA1 THR 138 HA 0.12 0.25 0.93 -0.75 4.39 4.93 1x0pA1 THR 138 HB 0.15 0.16 0.14 -0.04 4.32 4.73 1x0pA1 THR 138 HG23 0.07 -0.02 -0.29 -0.04 1.22 0.94 1x0pA1 GLY 139 H 0.20 0.50 0.15 -0.55 8.43 8.73 1x0pA1 GLY 139 HA2 0.03 -0.08 0.43 -0.51 4.01 3.88 1x0pA1 GLY 139 HA3 0.03 0.23 0.67 -0.51 4.01 4.43 1x0pA1 MET 140 H -0.16 0.43 0.40 -0.55 8.47 8.59 1x0pA1 MET 140 HA 0.05 0.14 0.98 -0.75 4.52 4.93 1x0pA1 MET 140 HB2 -0.36 -0.07 0.07 -0.04 2.15 1.74 1x0pA1 MET 140 HB3 -0.04 0.03 -0.08 -0.04 2.03 1.91 1x0pA1 MET 140 HG2 0.42 0.01 -0.30 -0.04 2.63 2.72 1x0pA1 MET 140 HG3 0.42 0.01 -0.10 -0.04 2.56 2.85 1x0pA1 MET 140 HE3 0.04 0.04 -0.22 -0.04 2.10 1.92 1x0pA1 LEU 141 H -0.01 0.72 0.42 -0.55 8.37 8.96 1x0pA1 LEU 141 HA -0.01 0.17 1.10 -0.75 4.35 4.86 1x0pA1 LEU 141 HB2 -0.01 0.01 -0.10 -0.04 1.64 1.50 1x0pA1 LEU 141 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 1x0pA1 LEU 141 HG 0.16 -0.03 -0.27 -0.04 1.64 1.45 1x0pA1 LEU 141 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.79 1x0pA1 LEU 141 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 1x0pA1 CYS 142 H 0.12 0.63 0.39 -0.55 8.50 9.09 1x0pA1 CYS 142 HA 0.05 0.24 1.13 -0.75 4.58 5.25 1x0pA1 CYS 142 HB2 0.06 0.00 -0.01 -0.04 2.97 2.98 1x0pA1 CYS 142 HB3 0.16 0.12 0.26 -0.04 2.97 3.46 1x0pA1 TYR 143 H 0.09 0.52 0.40 -0.55 8.29 8.74 1x0pA1 TYR 143 HA -0.04 0.46 1.13 -0.75 4.56 5.36 1x0pA1 TYR 143 HB2 0.19 0.04 -0.11 -0.04 3.06 3.14 1x0pA1 TYR 143 HB3 0.03 -0.05 0.11 -0.04 2.98 3.02 1x0pA1 TYR 143 HD2 -0.59 0.07 -0.14 -0.04 7.15 6.46 1x0pA1 TYR 143 HE2 -0.32 0.01 -0.17 -0.04 6.85 6.33 1x0pA1 GLY 144 H -0.34 0.75 0.32 -0.55 8.43 8.62 1x0pA1 GLY 144 HA2 -0.50 -0.03 0.61 -0.51 4.01 3.57 1x0pA1 GLY 144 HA3 -0.30 0.05 0.38 -0.51 4.01 3.63 1x0pA1 ASN 145 H -0.22 0.14 0.18 -0.55 8.53 8.09 1x0pA1 ASN 145 HA -0.08 0.05 0.36 -0.75 4.76 4.33 1x0pA1 ASN 145 HB2 0.06 -0.15 -0.08 -0.04 2.88 2.67 1x0pA1 ASN 145 HB3 0.06 0.27 0.14 -0.04 2.79 3.22 1x0pA1 ASN 145 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1x0pA1 ASN 145 HD22 -0.02 0.40 0.04 -0.04 7.74 8.12 1x0pA1 GLY 146 H -0.41 -0.03 -0.25 -0.55 8.43 7.18 1x0pA1 GLY 146 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 1x0pA1 GLY 146 HA3 -0.04 0.12 0.45 -0.51 4.01 4.03 1x0pA1 MET 147 H -0.19 0.30 -0.24 -0.55 8.47 7.79 1x0pA1 MET 147 HA 0.00 0.20 1.22 -0.75 4.52 5.18 1x0pA1 MET 147 HB2 0.08 0.04 0.04 -0.04 2.15 2.27 1x0pA1 MET 147 HB3 -0.00 0.02 0.08 -0.04 2.03 2.09 1x0pA1 MET 147 HG2 -0.05 0.15 -0.28 -0.04 2.63 2.41 1x0pA1 MET 147 HG3 -0.14 -0.06 -0.00 -0.04 2.56 2.32 1x0pA1 MET 147 HE3 -0.06 -0.00 -0.05 -0.04 2.10 1.95 1x0pA1 PHE 148 H 0.24 0.75 0.39 -0.55 8.34 9.16 1x0pA1 PHE 148 HA 0.25 0.34 1.13 -0.75 4.62 5.58 1x0pA1 PHE 148 HB2 0.20 -0.02 0.03 -0.04 3.15 3.31 1x0pA1 PHE 148 HB3 0.11 0.01 -0.08 -0.04 3.06 3.06 1x0pA1 PHE 148 HD2 0.16 0.08 -0.17 -0.04 7.28 7.32 1x0pA1 PHE 148 HE2 -0.11 0.03 -0.11 -0.04 7.38 7.14 1x0pA1 PHE 148 HZ -0.37 -0.03 -0.11 -0.04 7.32 6.77 1x0pA1 LEU 149 H 0.29 0.63 0.35 -0.55 8.37 9.09 1x0pA1 LEU 149 HA 0.02 0.24 0.96 -0.75 4.35 4.81 1x0pA1 LEU 149 HB2 0.31 -0.00 -0.03 -0.04 1.64 1.88 1x0pA1 LEU 149 HB3 0.34 -0.07 0.14 -0.04 1.64 2.00 1x0pA1 LEU 149 HG 0.11 -0.01 -0.18 -0.04 1.64 1.52 1x0pA1 LEU 149 HD13 0.01 0.05 0.01 -0.04 0.93 0.95 1x0pA1 LEU 149 HD23 0.26 -0.02 -0.03 -0.04 0.89 1.06 1x0pA1 GLN 150 H -0.38 0.68 0.37 -0.55 8.47 8.59 1x0pA1 GLN 150 HA -0.12 0.29 1.22 -0.75 4.36 5.00 1x0pA1 GLN 150 HB2 -0.17 -0.09 -0.07 -0.04 2.15 1.79 1x0pA1 GLN 150 HB3 -0.71 -0.03 -0.00 -0.04 2.02 1.24 1x0pA1 GLN 150 HG2 -0.01 -0.03 -0.29 -0.04 2.40 2.03 1x0pA1 GLN 150 HG3 -0.05 0.21 0.09 -0.04 2.39 2.60 1x0pA1 GLN 150 HE21 0.01 -0.02 -0.15 -0.04 6.97 6.77 1x0pA1 GLN 150 HE22 0.00 0.01 -0.20 -0.04 7.69 7.47 1x0pA1 THR 151 H -0.17 0.58 0.44 -0.55 8.28 8.58 1x0pA1 THR 151 HA -0.07 0.28 1.17 -0.75 4.39 5.01 1x0pA1 THR 151 HB -0.24 -0.04 0.01 -0.04 4.32 4.02 1x0pA1 THR 151 HG23 -1.02 -0.02 0.07 -0.04 1.22 0.21 1x0pA1 LEU 152 H 0.03 0.54 0.36 -0.55 8.37 8.75 1x0pA1 LEU 152 HA 0.04 0.36 1.15 -0.75 4.35 5.15 1x0pA1 LEU 152 HB2 0.12 -0.10 0.08 -0.04 1.64 1.69 1x0pA1 LEU 152 HB3 0.09 0.07 -0.00 -0.04 1.64 1.76 1x0pA1 LEU 152 HG 0.17 -0.10 -0.32 -0.04 1.64 1.35 1x0pA1 LEU 152 HD13 0.17 -0.00 -0.13 -0.04 0.93 0.92 1x0pA1 LEU 152 HD23 0.08 0.06 -0.13 -0.04 0.89 0.86 1x0pA1 GLU 153 H 0.07 0.81 0.47 -0.55 8.60 9.40 1x0pA1 GLU 153 HA 0.04 0.32 1.22 -0.75 4.29 5.12 1x0pA1 GLU 153 HB2 0.10 0.05 0.12 -0.04 2.09 2.31 1x0pA1 GLU 153 HB3 0.06 -0.01 0.08 -0.04 1.99 2.09 1x0pA1 GLU 153 HG2 0.11 0.05 0.01 -0.04 2.34 2.47 1x0pA1 GLU 153 HG3 0.15 -0.02 -0.23 -0.04 2.34 2.20 1x0pA1 GLY 154 H 0.05 0.54 0.40 -0.55 8.43 8.87 1x0pA1 GLY 154 HA2 0.05 0.10 0.40 -0.51 4.01 4.05 1x0pA1 GLY 154 HA3 0.06 0.16 0.68 -0.51 4.01 4.40 1x0pA1 ASP 155 H 0.06 0.24 0.16 -0.55 8.40 8.32 1x0pA1 ASP 155 HA 0.10 0.35 0.53 -0.75 4.63 4.86 1x0pA1 ASP 155 HB2 0.05 0.13 0.17 -0.04 2.71 3.02 1x0pA1 ASP 155 HB3 0.05 -0.00 0.19 -0.04 2.70 2.89 1x0pA1 ARG 156 H 0.07 0.40 0.25 -0.55 8.46 8.63 1x0pA1 ARG 156 HA -0.00 0.08 0.37 -0.75 4.34 4.02 1x0pA1 ARG 156 HB2 -0.52 0.12 0.10 -0.04 1.90 1.55 1x0pA1 ARG 156 HB3 -0.06 -0.04 0.14 -0.04 1.80 1.80 1x0pA1 ARG 156 HG2 -0.07 -0.03 -0.20 -0.04 1.67 1.34 1x0pA1 ARG 156 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 1x0pA1 ARG 156 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 1x0pA1 ARG 156 HD3 -0.28 0.03 -0.04 -0.04 3.22 2.89 1x0pA1 GLN 157 H 0.02 0.13 -0.07 -0.55 8.47 8.00 1x0pA1 GLN 157 HA -0.00 0.10 0.40 -0.75 4.36 4.11 1x0pA1 GLN 157 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 1x0pA1 GLN 157 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1x0pA1 GLN 157 HG2 0.01 0.00 -0.19 -0.04 2.40 2.19 1x0pA1 GLN 157 HG3 -0.00 0.00 0.01 -0.04 2.39 2.37 1x0pA1 GLN 157 HE21 0.00 0.02 -0.02 -0.04 6.97 6.94 1x0pA1 GLN 157 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 1x0pA1 LYS 158 H 0.04 0.09 -0.16 -0.55 8.42 7.84 1x0pA1 LYS 158 HA 0.03 0.05 0.36 -0.75 4.32 4.01 1x0pA1 LYS 158 HB2 0.05 0.00 0.07 -0.04 1.87 1.96 1x0pA1 LYS 158 HB3 0.04 0.06 -0.00 -0.04 1.79 1.85 1x0pA1 LYS 158 HG2 0.03 -0.14 0.08 -0.04 1.46 1.39 1x0pA1 LYS 158 HG3 0.03 0.23 0.11 -0.04 1.46 1.80 1x0pA1 LYS 158 HD2 0.03 0.04 0.04 -0.04 1.69 1.75 1x0pA1 LYS 158 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.55 1x0pA1 LYS 158 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1x0pA1 LYS 158 HE3 0.02 0.10 0.02 -0.04 2.99 3.10 1x0pA1 VAL 159 H 0.09 0.60 -0.29 -0.55 8.24 8.09 1x0pA1 VAL 159 HA 0.11 0.03 0.30 -0.75 4.13 3.82 1x0pA1 VAL 159 HB 0.22 0.11 -0.07 -0.04 2.12 2.34 1x0pA1 VAL 159 HG13 0.21 -0.02 -0.22 -0.04 0.97 0.90 1x0pA1 VAL 159 HG23 0.10 0.03 -0.33 -0.04 0.95 0.70 1x0pA1 SER 160 H 0.08 0.49 -0.26 -0.55 8.46 8.22 1x0pA1 SER 160 HA 0.02 -0.01 0.38 -0.75 4.49 4.13 1x0pA1 SER 160 HB2 -0.02 0.12 0.18 -0.04 3.95 4.19 1x0pA1 SER 160 HB3 -0.06 -0.07 -0.00 -0.04 3.93 3.76 1x0pA1 GLU 161 H 0.03 0.62 -0.11 -0.55 8.60 8.60 1x0pA1 GLU 161 HA 0.01 0.00 0.40 -0.75 4.29 3.94 1x0pA1 GLU 161 HB2 0.02 0.09 0.08 -0.04 2.09 2.24 1x0pA1 GLU 161 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1x0pA1 GLU 161 HG2 0.00 -0.06 0.00 -0.04 2.34 2.24 1x0pA1 GLU 161 HG3 0.01 0.40 0.09 -0.04 2.34 2.80 1x0pA1 THR 162 H 0.06 0.63 -0.20 -0.55 8.28 8.22 1x0pA1 THR 162 HA 0.03 -0.00 0.37 -0.75 4.39 4.03 1x0pA1 THR 162 HB 0.09 0.11 0.09 -0.04 4.32 4.58 1x0pA1 THR 162 HG23 0.07 -0.02 -0.15 -0.04 1.22 1.08 1x0pA1 TYR 163 H 0.15 0.58 -0.24 -0.55 8.29 8.23 1x0pA1 TYR 163 HA -0.11 -0.01 0.37 -0.75 4.56 4.06 1x0pA1 TYR 163 HB2 -0.02 0.03 0.06 -0.04 3.06 3.08 1x0pA1 TYR 163 HB3 -0.07 0.15 0.13 -0.04 2.98 3.15 1x0pA1 TYR 163 HD2 -0.31 0.02 -0.08 -0.04 7.15 6.74 1x0pA1 TYR 163 HE2 -0.55 -0.01 -0.11 -0.04 6.85 6.14 1x0pA1 ALA 164 H 0.01 0.58 -0.12 -0.55 8.40 8.32 1x0pA1 ALA 164 HA -0.22 -0.01 0.34 -0.75 4.34 3.70 1x0pA1 ALA 164 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 1x0pA1 ARG 165 H -0.05 0.49 -0.35 -0.55 8.46 7.99 1x0pA1 ARG 165 HA -0.05 0.01 0.40 -0.75 4.34 3.94 1x0pA1 ARG 165 HB2 -0.02 0.18 0.14 -0.04 1.90 2.15 1x0pA1 ARG 165 HB3 -0.03 0.04 0.02 -0.04 1.80 1.79 1x0pA1 ARG 165 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1x0pA1 ARG 165 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.59 1x0pA1 ARG 165 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1x0pA1 ARG 165 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 1x0pA1 ILE 166 H -0.10 0.54 -0.13 -0.55 8.25 8.02 1x0pA1 ILE 166 HA -0.05 -0.03 0.35 -0.75 4.18 3.69 1x0pA1 ILE 166 HB -0.22 0.13 0.14 -0.04 1.89 1.91 1x0pA1 ILE 166 HG12 -0.02 -0.09 -0.04 -0.04 1.49 1.30 1x0pA1 ILE 166 HG13 -0.01 0.29 0.06 -0.04 1.21 1.51 1x0pA1 ILE 166 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.67 1x0pA1 ILE 166 HD13 0.14 -0.04 -0.17 -0.04 0.88 0.77 1x0pA1 LEU 167 H -0.31 0.53 -0.30 -0.55 8.37 7.75 1x0pA1 LEU 167 HA -0.23 -0.02 0.34 -0.75 4.35 3.69 1x0pA1 LEU 167 HB2 -0.27 0.20 0.08 -0.04 1.64 1.61 1x0pA1 LEU 167 HB3 -0.21 -0.07 0.02 -0.04 1.64 1.33 1x0pA1 LEU 167 HG -1.11 0.16 -0.05 -0.04 1.64 0.59 1x0pA1 LEU 167 HD13 -0.31 -0.03 -0.05 -0.04 0.93 0.50 1x0pA1 LEU 167 HD23 -0.39 -0.03 -0.05 -0.04 0.89 0.39 1x0pA1 LYS 168 H -0.08 0.37 -0.53 -0.55 8.42 7.64 1x0pA1 LYS 168 HA -0.03 0.06 0.57 -0.75 4.32 4.16 1x0pA1 LYS 168 HB2 -0.04 0.15 0.08 -0.04 1.87 2.02 1x0pA1 LYS 168 HB3 -0.03 -0.10 0.12 -0.04 1.79 1.75 1x0pA1 LYS 168 HG2 -0.05 -0.06 -0.01 -0.04 1.46 1.30 1x0pA1 LYS 168 HG3 -0.07 0.17 0.01 -0.04 1.46 1.53 1x0pA1 LYS 168 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 1x0pA1 LYS 168 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 1x0pA1 LYS 168 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1x0pA1 LYS 168 HE3 -0.05 0.08 -0.08 -0.04 2.99 2.89 1x0pA1 ASP 169 H 0.05 0.47 -0.39 -0.55 8.40 7.99 1x0pA1 ASP 169 HA 0.01 0.05 0.55 -0.75 4.63 4.49 1x0pA1 ASP 169 HB2 -0.03 0.06 0.14 -0.04 2.71 2.84 1x0pA1 ASP 169 HB3 0.02 0.02 0.11 -0.04 2.70 2.82 1x0pA1 PRO 170 HA 0.08 0.19 0.51 -0.51 4.44 4.71 1x0pA1 PRO 170 HB2 0.03 -0.02 0.06 -0.04 2.28 2.31 1x0pA1 PRO 170 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 1x0pA1 PRO 170 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 1x0pA1 PRO 170 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 1x0pA1 PRO 170 HD2 0.01 -0.00 0.26 -0.04 3.68 3.90 1x0pA1 PRO 170 HD3 0.01 0.34 0.32 -0.04 3.65 4.28 1x0pA1 ARG 171 H 0.06 0.07 -0.33 -0.55 8.46 7.71 1x0pA1 ARG 171 HA 0.09 0.10 0.47 -0.75 4.34 4.25 1x0pA1 ARG 171 HB2 -0.04 0.03 -0.02 -0.04 1.90 1.83 1x0pA1 ARG 171 HB3 0.03 -0.06 0.10 -0.04 1.80 1.83 1x0pA1 ARG 171 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 1x0pA1 ARG 171 HG3 0.01 0.00 -0.03 -0.04 1.67 1.61 1x0pA1 ARG 171 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1x0pA1 ARG 171 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1x0pA1 HIS 172 H 0.35 0.50 -0.46 -0.55 8.41 8.25 1x0pA1 HIS 172 HA 0.17 0.05 0.57 -0.75 4.63 4.67 1x0pA1 HIS 172 HB2 0.22 0.01 -0.11 -0.04 3.26 3.34 1x0pA1 HIS 172 HB3 0.25 -0.04 -0.22 -0.04 3.20 3.14 1x0pA1 HIS 172 HD2 0.02 0.29 -0.02 -0.04 6.97 7.22 1x0pA1 HIS 172 HE1 0.01 -0.06 -0.22 -0.04 7.75 7.44 1x0pA1 HIS 173 H -0.16 0.61 0.30 -0.55 8.41 8.62 1x0pA1 HIS 173 HA -0.14 0.17 0.62 -0.75 4.63 4.53 1x0pA1 HIS 173 HB2 -0.02 -0.10 0.16 -0.04 3.26 3.26 1x0pA1 HIS 173 HB3 0.01 0.15 -0.14 -0.04 3.20 3.18 1x0pA1 HIS 173 HD2 0.07 -0.04 -0.28 -0.04 6.97 6.68 1x0pA1 HIS 173 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 1x0pA1 SER 174 H 0.08 0.17 0.18 -0.55 8.46 8.35 1x0pA1 SER 174 HA 0.04 0.06 0.38 -0.75 4.49 4.22 1x0pA1 SER 174 HB2 -0.07 0.07 0.12 -0.04 3.95 4.03 1x0pA1 SER 174 HB3 0.03 0.02 0.18 -0.04 3.93 4.12 1x0pA1 ALA 175 H -0.06 0.02 -0.06 -0.55 8.40 7.76 1x0pA1 ALA 175 HA 0.09 0.26 0.66 -0.75 4.34 4.60 1x0pA1 ALA 175 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 1x0pA1 GLU 176 H 0.20 0.60 0.35 -0.55 8.60 9.21 1x0pA1 GLU 176 HA 0.09 0.10 0.79 -0.75 4.29 4.51 1x0pA1 GLU 176 HB2 0.07 -0.08 0.07 -0.04 2.09 2.10 1x0pA1 GLU 176 HB3 0.05 0.07 0.03 -0.04 1.99 2.10 1x0pA1 GLU 176 HG2 0.04 0.08 -0.14 -0.04 2.34 2.27 1x0pA1 GLU 176 HG3 0.04 0.13 -0.31 -0.04 2.34 2.17 1x0pA1 ILE 177 H 0.08 0.15 0.14 -0.55 8.25 8.07 1x0pA1 ILE 177 HA 0.07 0.06 0.71 -0.75 4.18 4.26 1x0pA1 ILE 177 HB 0.01 0.01 0.07 -0.04 1.89 1.95 1x0pA1 ILE 177 HG12 -0.22 0.02 -0.02 -0.04 1.49 1.23 1x0pA1 ILE 177 HG13 0.07 -0.03 0.05 -0.04 1.21 1.26 1x0pA1 ILE 177 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.77 1x0pA1 ILE 177 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1x0pA1 VAL 178 H 0.07 0.65 0.52 -0.55 8.24 8.94 1x0pA1 VAL 178 HA 0.04 0.17 0.79 -0.75 4.13 4.37 1x0pA1 VAL 178 HB 0.05 0.00 -0.07 -0.04 2.12 2.06 1x0pA1 VAL 178 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 1x0pA1 VAL 178 HG23 0.04 0.02 -0.15 -0.04 0.95 0.81 1x0pA1 GLU 179 H 0.06 0.44 0.41 -0.55 8.60 8.96 1x0pA1 GLU 179 HA 0.06 0.12 0.51 -0.75 4.29 4.23 1x0pA1 GLU 179 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1x0pA1 GLU 179 HB3 0.03 0.05 -0.19 -0.04 1.99 1.84 1x0pA1 GLU 179 HG2 0.05 -0.04 -0.10 -0.04 2.34 2.20 1x0pA1 GLU 179 HG3 0.03 0.03 -0.28 -0.04 2.34 2.08 1x0pA1 PHE 180 H 0.13 0.25 0.11 -0.55 8.34 8.27 1x0pA1 PHE 180 HA 0.02 0.36 0.85 -0.75 4.62 5.10 1x0pA1 PHE 180 HB2 -0.05 0.00 -0.07 -0.04 3.15 2.99 1x0pA1 PHE 180 HB3 -0.01 -0.03 0.13 -0.04 3.06 3.11 1x0pA1 PHE 180 HD2 -0.01 -0.03 -0.09 -0.04 7.28 7.10 1x0pA1 PHE 180 HE2 -0.10 -0.02 -0.14 -0.04 7.38 7.07 1x0pA1 PHE 180 HZ -0.20 0.01 -0.04 -0.04 7.32 7.05 1x0pA1 LYS 181 H -0.33 0.50 0.31 -0.55 8.42 8.34 1x0pA1 LYS 181 HA 0.02 0.12 0.73 -0.75 4.32 4.44 1x0pA1 LYS 181 HB2 -0.05 0.01 0.17 -0.04 1.87 1.96 1x0pA1 LYS 181 HB3 -0.02 0.00 -0.15 -0.04 1.79 1.58 1x0pA1 LYS 181 HG2 -0.10 -0.06 -0.07 -0.04 1.46 1.19 1x0pA1 LYS 181 HG3 -0.13 0.12 -0.27 -0.04 1.46 1.14 1x0pA1 LYS 181 HD2 -0.09 0.06 -0.01 -0.04 1.69 1.61 1x0pA1 LYS 181 HD3 -0.07 -0.05 -0.04 -0.04 1.68 1.48 1x0pA1 LYS 181 HE2 -0.14 -0.04 -0.09 -0.04 2.99 2.68 1x0pA1 LYS 181 HE3 -0.18 0.03 -0.06 -0.04 2.99 2.74 1x0pA1 ALA 182 H -0.10 0.10 0.20 -0.55 8.40 8.06 1x0pA1 ALA 182 HA -0.74 0.23 0.75 -0.75 4.34 3.83 1x0pA1 ALA 182 HB3 -0.27 0.00 0.10 -0.04 1.41 1.20 1x0pA1 ILE 183 H -0.26 0.66 0.26 -0.55 8.25 8.36 1x0pA1 ILE 183 HA -0.13 0.13 0.79 -0.75 4.18 4.22 1x0pA1 ILE 183 HB -0.08 0.03 -0.02 -0.04 1.89 1.77 1x0pA1 ILE 183 HG12 -0.12 -0.02 -0.36 -0.04 1.49 0.95 1x0pA1 ILE 183 HG13 -0.08 -0.02 -0.36 -0.04 1.21 0.71 1x0pA1 ILE 183 HG23 -0.12 0.00 -0.24 -0.04 0.93 0.54 1x0pA1 ILE 183 HD13 -0.01 0.04 -0.32 -0.04 0.88 0.55 1x0pA1 GLU 184 H -0.08 0.14 0.12 -0.55 8.60 8.23 1x0pA1 GLU 184 HA -0.06 0.11 0.56 -0.75 4.29 4.14 1x0pA1 GLU 185 H -0.05 0.16 -0.04 -0.55 8.60 8.12 1x0pA1 GLU 185 HA -0.03 0.13 0.46 -0.75 4.29 4.10 1x0pA1 GLU 185 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 1x0pA1 GLU 185 HB3 -0.03 0.10 -0.13 -0.04 1.99 1.89 1x0pA1 GLU 185 HG2 -0.04 -0.14 -0.12 -0.04 2.34 2.00 1x0pA1 GLU 185 HG3 -0.04 0.08 -0.27 -0.04 2.34 2.07 1x0pA1 ARG 186 H -0.02 0.15 0.04 -0.55 8.46 8.08 1x0pA1 ARG 186 HA 0.00 0.07 0.45 -0.75 4.34 4.12 1x0pA1 ARG 186 HB2 -0.02 0.03 -0.11 -0.04 1.90 1.75 1x0pA1 ARG 186 HB3 0.02 -0.04 -0.19 -0.04 1.80 1.55 1x0pA1 ARG 186 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.53 1x0pA1 ARG 186 HG3 -0.00 -0.00 -0.03 -0.04 1.67 1.60 1x0pA1 ARG 186 HD2 0.02 0.02 -0.12 -0.04 3.22 3.10 1x0pA1 ARG 186 HD3 0.05 0.02 -0.13 -0.04 3.22 3.12 1x0pA1 THR 187 H -0.03 0.04 0.10 -0.55 8.28 7.84 1x0pA1 THR 187 HA -0.22 0.21 0.76 -0.75 4.39 4.40 1x0pA1 THR 187 HB -0.37 -0.05 0.06 -0.04 4.32 3.92 1x0pA1 THR 187 HG23 -0.94 0.01 -0.15 -0.04 1.22 0.10 1x0pA1 PHE 188 H -0.06 0.03 -0.02 -0.55 8.34 7.73 1x0pA1 PHE 188 HA -1.11 0.18 0.61 -0.75 4.62 3.55 1x0pA1 PHE 188 HB2 -0.07 0.02 0.04 -0.04 3.15 3.11 1x0pA1 PHE 188 HB3 -0.07 0.07 -0.06 -0.04 3.06 2.96 1x0pA1 PHE 188 HD2 -0.13 0.01 -0.09 -0.04 7.28 7.03 1x0pA1 PHE 188 HE2 0.02 0.04 -0.31 -0.04 7.38 7.09 1x0pA1 PHE 188 HZ -0.39 0.10 -0.08 -0.04 7.32 6.90 1x0pA1 ILE 189 H -0.09 0.37 -0.30 -0.55 8.25 7.67 1x0pA1 ILE 189 HA 0.04 0.15 0.42 -0.75 4.18 4.04 1x0pA1 ILE 189 HB -0.01 0.02 -0.07 -0.04 1.89 1.79 1x0pA1 ILE 189 HG12 -0.03 -0.05 -0.24 -0.04 1.49 1.13 1x0pA1 ILE 189 HG13 -0.07 -0.20 -0.67 -0.04 1.21 0.23 1x0pA1 ILE 189 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1x0pA1 ILE 189 HD13 -0.03 0.08 -0.09 -0.04 0.88 0.80 1x0pA1 ASN 190 H 0.15 0.07 -0.05 -0.55 8.53 8.16 1x0pA1 ASN 190 HA -0.38 0.08 0.26 -0.75 4.76 3.96 1x0pA1 ASN 190 HB2 -1.48 0.02 0.03 -0.04 2.88 1.41 1x0pA1 ASN 190 HB3 -2.14 0.01 -0.00 -0.04 2.79 0.62 1x0pA1 ASN 190 HD21 -0.30 0.00 -0.00 -0.04 7.03 6.68 1x0pA1 ASN 190 HD22 -0.86 0.09 -0.01 -0.04 7.74 6.92 1x0pA1 TRP 191 H 0.29 0.15 -0.30 -0.55 7.97 7.56 1x0pA1 TRP 191 HA 0.06 0.21 1.04 -0.75 4.62 5.18 1x0pA1 TRP 191 HB2 0.11 0.03 -0.17 -0.04 3.23 3.16 1x0pA1 TRP 191 HB3 0.06 0.08 -0.17 -0.04 3.23 3.15 1x0pA1 TRP 191 HD1 0.02 -0.00 0.03 -0.04 7.22 7.23 1x0pA1 TRP 191 HE1 -0.01 -0.02 -0.01 -0.04 10.20 10.12 1x0pA1 TRP 191 HE3 0.25 0.00 -0.09 -0.04 7.59 7.71 1x0pA1 TRP 191 HZ2 -0.08 -0.03 0.00 -0.04 7.44 7.29 1x0pA1 TRP 191 HZ3 -0.73 0.10 -0.00 -0.04 7.13 6.45 1x0pA1 TRP 191 HH2 -0.28 0.13 0.00 -0.04 7.19 7.00 1x0pA1 SER 192 H 0.21 0.16 0.18 -0.55 8.46 8.46 1x0pA1 SER 192 HA 0.11 0.28 0.52 -0.75 4.49 4.65 1x0pA1 SER 192 HB2 0.08 0.01 0.14 -0.04 3.95 4.14 1x0pA1 SER 192 HB3 0.09 0.01 0.18 -0.04 3.93 4.16 1x0pA1 MET 193 H 0.23 0.17 -0.17 -0.55 8.47 8.15 1x0pA1 MET 193 HA 0.14 0.18 0.12 -0.75 4.52 4.21 1x0pA1 MET 193 HB2 0.07 0.22 -0.23 -0.04 2.15 2.17 1x0pA1 MET 193 HB3 0.05 -0.07 -0.21 -0.04 2.03 1.76 1x0pA1 MET 193 HG2 0.02 -0.03 -0.19 -0.04 2.63 2.39 1x0pA1 MET 193 HG3 0.01 -0.06 -0.29 -0.04 2.56 2.18 1x0pA1 MET 193 HE3 0.05 0.09 -0.14 -0.04 2.10 2.06 1x0pA1 ARG 194 H 0.05 0.31 0.13 -0.55 8.46 8.39 1x0pA1 ARG 194 HA -0.20 0.12 0.75 -0.75 4.34 4.26 1x0pA1 ARG 194 HB2 -0.76 0.03 -0.04 -0.04 1.90 1.09 1x0pA1 ARG 194 HB3 -0.15 0.03 0.09 -0.04 1.80 1.73 1x0pA1 ARG 194 HG2 -0.36 -0.00 -0.36 -0.04 1.67 0.91 1x0pA1 ARG 194 HG3 -0.69 -0.02 0.05 -0.04 1.67 0.97 1x0pA1 ARG 194 HD2 -2.46 -0.02 -0.02 -0.04 3.22 0.68 1x0pA1 ARG 194 HD3 -0.74 -0.00 -0.06 -0.04 3.22 2.37 1x0pA1 LEU 195 H -0.15 0.20 0.14 -0.55 8.37 8.01 1x0pA1 LEU 195 HA -0.02 0.28 1.07 -0.75 4.35 4.92 1x0pA1 LEU 195 HB2 -0.01 0.00 -0.06 -0.04 1.64 1.53 1x0pA1 LEU 195 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1x0pA1 LEU 195 HG 0.03 -0.06 -0.47 -0.04 1.64 1.11 1x0pA1 LEU 195 HD13 0.12 0.02 -0.14 -0.04 0.93 0.89 1x0pA1 LEU 195 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.78 1x0pA1 VAL 196 H -0.00 0.70 0.37 -0.55 8.24 8.76 1x0pA1 VAL 196 HA -0.07 0.18 0.97 -0.75 4.13 4.46 1x0pA1 VAL 196 HB -0.06 0.01 0.15 -0.04 2.12 2.17 1x0pA1 VAL 196 HG13 -0.09 -0.03 -0.19 -0.04 0.97 0.62 1x0pA1 VAL 196 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 1x0pA1 GLN 197 H -0.01 0.25 0.08 -0.55 8.47 8.24 1x0pA1 GLN 197 HA 0.05 0.25 1.03 -0.75 4.36 4.95 1x0pA1 GLN 197 HB2 0.04 0.04 0.16 -0.04 2.15 2.35 1x0pA1 GLN 197 HB3 0.09 -0.06 0.06 -0.04 2.02 2.07 1x0pA1 GLN 197 HG2 0.22 0.04 -0.06 -0.04 2.40 2.56 1x0pA1 GLN 197 HG3 0.09 0.01 -0.17 -0.04 2.39 2.29 1x0pA1 GLN 197 HE21 0.45 0.01 -0.05 -0.04 6.97 7.34 1x0pA1 GLN 197 HE22 0.33 -0.02 -0.04 -0.04 7.69 7.92 1x0pA1 LEU 198 H -0.11 0.56 0.27 -0.55 8.37 8.54 1x0pA1 LEU 198 HA -0.09 0.08 0.38 -0.75 4.35 3.97 1x0pA1 LEU 198 HB2 -0.19 -0.09 0.14 -0.04 1.64 1.46 1x0pA1 LEU 198 HB3 -0.12 0.02 0.02 -0.04 1.64 1.52 1x0pA1 LEU 198 HG -0.28 0.07 -0.11 -0.04 1.64 1.28 1x0pA1 LEU 198 HD13 -0.85 -0.00 -0.12 -0.04 0.93 -0.08 1x0pA1 LEU 198 HD23 -0.13 0.00 -0.09 -0.04 0.89 0.63 1x0pA1 GLY 199 H -0.08 0.12 -0.06 -0.55 8.43 7.85 1x0pA1 GLY 199 HA2 -0.03 0.08 0.40 -0.51 4.01 3.95 1x0pA1 GLY 199 HA3 -0.03 -0.01 0.31 -0.51 4.01 3.77 1x0pA1 GLU 200 H -0.01 0.35 -0.57 -0.55 8.60 7.82 1x0pA1 GLU 200 HA -0.00 0.20 0.91 -0.75 4.29 4.65 1x0pA1 GLU 200 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 1x0pA1 GLU 200 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.07 1x0pA1 GLU 200 HG2 0.04 0.05 -0.21 -0.04 2.34 2.18 1x0pA1 GLU 200 HG3 0.05 -0.13 -0.10 -0.04 2.34 2.12 1x0pA1 MET 201 H -0.03 0.30 -0.11 -0.55 8.47 8.08 1x0pA1 MET 201 HA -0.03 0.12 0.57 -0.75 4.52 4.42 1x0pA1 MET 201 HB2 -0.04 0.10 0.09 -0.04 2.15 2.27 1x0pA1 MET 201 HB3 -0.04 -0.07 0.08 -0.04 2.03 1.96 1x0pA1 MET 201 HG2 -0.06 0.02 -0.00 -0.04 2.63 2.55 1x0pA1 MET 201 HG3 -0.05 0.10 -0.02 -0.04 2.56 2.54 1x0pA1 MET 201 HE3 -0.08 -0.00 -0.07 -0.04 2.10 1.91 1x0pA1 ASP 202 H -0.02 0.10 0.15 -0.55 8.40 8.08 1x0pA1 ASP 202 HA -0.01 0.10 0.47 -0.75 4.63 4.43 1x0pA1 ASP 202 HB2 -0.02 0.11 0.16 -0.04 2.71 2.92 1x0pA1 ASP 202 HB3 -0.02 -0.04 0.18 -0.04 2.70 2.78 1x0pA1 SER 203 H -0.01 0.18 0.20 -0.55 8.46 8.28 1x0pA1 SER 203 HA -0.00 0.15 0.33 -0.75 4.49 4.21 1x0pA1 SER 203 HB2 -0.00 -0.08 0.17 -0.04 3.95 3.99 1x0pA1 SER 203 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 1x0pA1 ASP 204 H -0.00 0.11 -0.04 -0.55 8.40 7.93 1x0pA1 ASP 204 HA 0.00 0.11 0.42 -0.75 4.63 4.40 1x0pA1 ASP 204 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.68 1x0pA1 ASP 204 HB3 -0.00 0.07 0.01 -0.04 2.70 2.73 1x0pA1 THR 205 H -0.01 0.05 -0.38 -0.55 8.28 7.39 1x0pA1 THR 205 HA -0.00 0.08 0.35 -0.75 4.39 4.07 1x0pA1 THR 205 HB -0.02 0.09 0.10 -0.04 4.32 4.46 1x0pA1 THR 205 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 1x0pA1 ILE 206 H -0.00 0.55 -0.09 -0.55 8.25 8.16 1x0pA1 ILE 206 HA 0.02 0.05 0.42 -0.75 4.18 3.91 1x0pA1 ILE 206 HB -0.02 -0.02 0.04 -0.04 1.89 1.85 1x0pA1 ILE 206 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.37 1x0pA1 ILE 206 HG13 0.06 0.00 -0.28 -0.04 1.21 0.95 1x0pA1 ILE 206 HG23 0.00 0.09 -0.02 -0.04 0.93 0.96 1x0pA1 ILE 206 HD13 0.08 -0.02 -0.01 -0.04 0.88 0.90 1x0pA1 ARG 207 H 0.02 0.61 -0.12 -0.55 8.46 8.41 1x0pA1 ARG 207 HA 0.04 0.01 0.33 -0.75 4.34 3.97 1x0pA1 ARG 207 HB2 0.02 0.02 0.10 -0.04 1.90 1.99 1x0pA1 ARG 207 HB3 0.01 0.04 0.14 -0.04 1.80 1.95 1x0pA1 ARG 207 HG2 0.01 0.01 -0.22 -0.04 1.67 1.43 1x0pA1 ARG 207 HG3 0.02 0.02 -0.00 -0.04 1.67 1.66 1x0pA1 ARG 207 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1x0pA1 ARG 207 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1x0pA1 ARG 208 H 0.02 0.49 -0.26 -0.55 8.46 8.15 1x0pA1 ARG 208 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1x0pA1 ARG 208 HB2 0.01 0.25 0.18 -0.04 1.90 2.30 1x0pA1 ARG 208 HB3 0.00 0.00 -0.05 -0.04 1.80 1.71 1x0pA1 ARG 208 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 1x0pA1 ARG 208 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 1x0pA1 ARG 208 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1x0pA1 ARG 208 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.17 1x0pA1 LEU 209 H 0.05 0.41 -0.16 -0.55 8.37 8.13 1x0pA1 LEU 209 HA 0.06 0.04 0.47 -0.75 4.35 4.17 1x0pA1 LEU 209 HB2 0.04 0.04 0.09 -0.04 1.64 1.76 1x0pA1 LEU 209 HB3 0.12 0.02 0.13 -0.04 1.64 1.86 1x0pA1 LEU 209 HG 0.29 -0.02 -0.20 -0.04 1.64 1.66 1x0pA1 LEU 209 HD13 0.20 -0.00 0.01 -0.04 0.93 1.10 1x0pA1 LEU 209 HD23 -0.30 0.00 -0.08 -0.04 0.89 0.48 1x0pA1 ARG 210 H 0.18 0.74 -0.09 -0.55 8.46 8.75 1x0pA1 ARG 210 HA 0.25 -0.03 0.28 -0.75 4.34 4.09 1x0pA1 ARG 210 HB2 0.22 -0.08 -0.03 -0.04 1.90 1.97 1x0pA1 ARG 210 HB3 0.12 0.14 -0.01 -0.04 1.80 2.01 1x0pA1 ARG 210 HG2 0.09 -0.04 -0.18 -0.04 1.67 1.50 1x0pA1 ARG 210 HG3 0.19 -0.19 -0.30 -0.04 1.67 1.33 1x0pA1 ARG 210 HD2 0.05 0.19 -0.58 -0.04 3.22 2.84 1x0pA1 ARG 210 HD3 0.05 -0.01 -0.71 -0.04 3.22 2.50 1x0pA1 LEU 211 H 0.06 0.41 -0.30 -0.55 8.37 7.99 1x0pA1 LEU 211 HA 0.02 0.18 0.45 -0.75 4.35 4.25 1x0pA1 LEU 211 HB2 0.01 0.03 0.13 -0.04 1.64 1.76 1x0pA1 LEU 211 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 1x0pA1 LEU 211 HG 0.03 0.08 0.01 -0.04 1.64 1.72 1x0pA1 LEU 211 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.76 1x0pA1 LEU 211 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1x0pA1 LYS 212 H -0.02 0.46 -0.16 -0.55 8.42 8.15 1x0pA1 LYS 212 HA -0.13 -0.03 0.32 -0.75 4.32 3.72 1x0pA1 LYS 212 HB2 -0.16 0.07 0.17 -0.04 1.87 1.90 1x0pA1 LYS 212 HB3 -0.30 0.13 0.17 -0.04 1.79 1.74 1x0pA1 LYS 212 HG2 -1.27 -0.02 -0.21 -0.04 1.46 -0.09 1x0pA1 LYS 212 HG3 -0.34 -0.05 0.04 -0.04 1.46 1.07 1x0pA1 LYS 212 HD2 -0.18 -0.02 -0.02 -0.04 1.69 1.43 1x0pA1 LYS 212 HD3 -0.33 0.00 -0.03 -0.04 1.68 1.28 1x0pA1 LYS 212 HE2 -0.31 -0.01 -0.06 -0.04 2.99 2.56 1x0pA1 LYS 212 HE3 -0.16 -0.02 -0.03 -0.04 2.99 2.74 1x0pA1 TYR 213 H 0.11 0.33 -0.41 -0.55 8.29 7.78 1x0pA1 TYR 213 HA 0.06 0.19 1.03 -0.75 4.56 5.09 1x0pA1 TYR 213 HB2 0.16 0.04 0.02 -0.04 3.06 3.25 1x0pA1 TYR 213 HB3 0.10 -0.13 0.19 -0.04 2.98 3.10 1x0pA1 TYR 213 HD2 0.22 0.03 -0.05 -0.04 7.15 7.31 1x0pA1 TYR 213 HE2 0.08 -0.01 -0.10 -0.04 6.85 6.77 1x0pA1 SER 214 H 0.05 0.64 -0.16 -0.55 8.46 8.44 1x0pA1 SER 214 HA 0.03 0.05 0.48 -0.75 4.49 4.29 1x0pA1 SER 214 HB2 -0.05 -0.05 0.06 -0.04 3.95 3.87 1x0pA1 SER 214 HB3 -0.03 -0.01 -0.39 -0.04 3.93 3.46 1x0pA1 PRO 215 HA 0.00 0.19 0.66 -0.51 4.44 4.78 1x0pA1 PRO 215 HB2 -0.01 -0.02 0.11 -0.04 2.28 2.32 1x0pA1 PRO 215 HB3 0.00 0.01 0.09 -0.04 2.02 2.07 1x0pA1 PRO 215 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.94 1x0pA1 PRO 215 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1x0pA1 PRO 215 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 1x0pA1 PRO 215 HD3 0.00 0.11 0.16 -0.04 3.65 3.88 1x0pA1 ALA 216 H -0.02 0.07 -0.28 -0.55 8.40 7.62 1x0pA1 ALA 216 HA -0.02 0.09 0.64 -0.75 4.34 4.29 1x0pA1 ALA 216 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.36 1x0pA1 ALA 217 H -0.01 0.11 0.14 -0.55 8.40 8.09 1x0pA1 ALA 217 HA 0.01 0.17 0.52 -0.75 4.34 4.28 1x0pA1 ALA 217 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 1x0pA1 THR 218 H -0.01 0.13 -0.26 -0.55 8.28 7.60 1x0pA1 THR 218 HA 0.04 0.16 0.56 -0.75 4.39 4.39 1x0pA1 THR 218 HB 0.02 -0.06 0.05 -0.04 4.32 4.29 1x0pA1 THR 218 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.96 1x0pA1 PHE 219 H 0.15 0.07 0.00 -0.55 8.34 8.01 1x0pA1 PHE 219 HA -0.10 0.08 0.31 -0.75 4.62 4.16 1x0pA1 PHE 219 HB2 -0.03 -0.01 -0.01 -0.04 3.15 3.06 1x0pA1 PHE 219 HB3 -0.08 -0.04 -0.03 -0.04 3.06 2.87 1x0pA1 PHE 219 HD2 -0.21 0.13 -0.12 -0.04 7.28 7.04 1x0pA1 PHE 219 HE2 -0.39 0.05 -0.19 -0.04 7.38 6.81 1x0pA1 PHE 219 HZ -0.01 0.01 -0.14 -0.04 7.32 7.14 1x0pA1 GLN 220 H -0.41 0.19 0.03 -0.55 8.47 7.73 1x0pA1 GLN 220 HA -0.42 0.20 0.65 -0.75 4.36 4.03 1x0pA1 GLN 220 HB2 -0.16 0.00 0.12 -0.04 2.15 2.08 1x0pA1 GLN 220 HB3 -0.16 -0.07 0.07 -0.04 2.02 1.82 1x0pA1 GLN 220 HG2 -0.12 0.13 -0.06 -0.04 2.40 2.30 1x0pA1 GLN 220 HG3 -0.10 0.02 -0.79 -0.04 2.39 1.47 1x0pA1 GLN 220 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 1x0pA1 GLN 220 HE22 -0.07 -0.00 -0.03 -0.04 7.69 7.55 1x0pA1 PRO 221 HA -0.31 0.09 0.38 -0.51 4.44 4.09 1x0pA1 PRO 221 HB2 -0.13 0.07 0.00 -0.04 2.28 2.18 1x0pA1 PRO 221 HB3 -0.27 0.01 0.05 -0.04 2.02 1.77 1x0pA1 PRO 221 HG2 -0.20 0.04 0.02 -0.04 2.03 1.85 1x0pA1 PRO 221 HG3 -0.20 0.12 -0.04 -0.04 2.03 1.87 1x0pA1 PRO 221 HD2 -0.54 0.19 0.07 -0.04 3.68 3.36 1x0pA1 PRO 221 HD3 -1.80 0.10 -0.09 -0.04 3.65 1.81 1x0pA1 ARG 222 H -0.18 0.08 -0.42 -0.55 8.46 7.39 1x0pA1 ARG 222 HA -0.06 0.16 0.50 -0.75 4.34 4.18 1x0pA1 ARG 222 HB2 -0.08 -0.02 -0.01 -0.04 1.90 1.76 1x0pA1 ARG 222 HB3 -0.04 0.03 0.07 -0.04 1.80 1.81 1x0pA1 ARG 222 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 1x0pA1 ARG 222 HG3 -0.07 -0.06 -0.03 -0.04 1.67 1.47 1x0pA1 ARG 222 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.18 1x0pA1 ARG 222 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1x0pA1 SER 223 H -0.13 0.49 -0.23 -0.55 8.46 8.05 1x0pA1 SER 223 HA -0.04 0.16 0.75 -0.75 4.49 4.60 1x0pA1 SER 223 HB2 -0.04 -0.03 0.15 -0.04 3.95 3.99 1x0pA1 SER 223 HB3 -0.07 -0.07 0.05 -0.04 3.93 3.80 1x0pA1 MET 224 H -0.08 0.35 -0.43 -0.55 8.47 7.76 1x0pA1 MET 224 HA -0.02 0.16 1.03 -0.75 4.52 4.94 1x0pA1 MET 224 HB2 -0.08 0.08 0.10 -0.04 2.15 2.20 1x0pA1 MET 224 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.95 1x0pA1 MET 224 HG2 -0.06 0.22 0.01 -0.04 2.63 2.76 1x0pA1 MET 224 HG3 -0.13 -0.06 -0.22 -0.04 2.56 2.11 1x0pA1 MET 224 HE3 -0.19 0.02 -0.22 -0.04 2.10 1.67 1x0pA1 THR 225 H 0.02 0.11 0.18 -0.55 8.28 8.05 1x0pA1 THR 225 HA 0.01 0.25 0.62 -0.75 4.39 4.52 1x0pA1 THR 225 HB 0.03 -0.07 0.21 -0.04 4.32 4.44 1x0pA1 THR 225 HG23 0.02 0.06 0.05 -0.04 1.22 1.31 1x0pA1 ALA 226 H 0.03 0.22 0.19 -0.55 8.40 8.28 1x0pA1 ALA 226 HA 0.05 0.12 0.38 -0.75 4.34 4.14 1x0pA1 ALA 226 HB3 0.03 0.06 0.08 -0.04 1.41 1.53 1x0pA1 GLU 227 H 0.04 0.11 -0.07 -0.55 8.60 8.13 1x0pA1 GLU 227 HA 0.09 0.09 0.38 -0.75 4.29 4.10 1x0pA1 GLU 227 HB2 0.03 0.02 0.09 -0.04 2.09 2.20 1x0pA1 GLU 227 HB3 0.06 -0.00 0.05 -0.04 1.99 2.05 1x0pA1 GLU 227 HG2 0.07 0.05 -0.03 -0.04 2.34 2.38 1x0pA1 GLU 227 HG3 0.10 0.02 -0.16 -0.04 2.34 2.25 1x0pA1 GLN 228 H 0.06 0.01 -0.32 -0.55 8.47 7.68 1x0pA1 GLN 228 HA -0.01 0.07 0.44 -0.75 4.36 4.10 1x0pA1 GLN 228 HB2 0.05 -0.10 0.18 -0.04 2.15 2.23 1x0pA1 GLN 228 HB3 0.09 0.30 0.11 -0.04 2.02 2.48 1x0pA1 GLN 228 HG2 0.23 0.07 0.07 -0.04 2.40 2.73 1x0pA1 GLN 228 HG3 0.11 -0.16 0.04 -0.04 2.39 2.34 1x0pA1 GLN 228 HE21 0.05 0.03 -0.02 -0.04 6.97 6.99 1x0pA1 GLN 228 HE22 0.10 0.01 -0.03 -0.04 7.69 7.73 1x0pA1 CYS 229 H 0.05 0.56 -0.21 -0.55 8.50 8.35 1x0pA1 CYS 229 HA 0.08 0.03 0.41 -0.75 4.58 4.35 1x0pA1 CYS 229 HB2 0.07 0.09 0.12 -0.04 2.97 3.21 1x0pA1 CYS 229 HB3 0.07 -0.06 -0.06 -0.04 2.97 2.89 1x0pA1 PHE 230 H 0.21 0.56 -0.16 -0.55 8.34 8.40 1x0pA1 PHE 230 HA 0.12 0.00 0.34 -0.75 4.62 4.32 1x0pA1 PHE 230 HB2 0.05 0.01 0.05 -0.04 3.15 3.21 1x0pA1 PHE 230 HB3 0.01 0.11 0.16 -0.04 3.06 3.29 1x0pA1 PHE 230 HD2 0.10 0.02 -0.08 -0.04 7.28 7.28 1x0pA1 PHE 230 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 1x0pA1 PHE 230 HZ -0.12 0.01 -0.07 -0.04 7.32 7.10 1x0pA1 ARG 231 H 0.01 0.62 -0.06 -0.55 8.46 8.47 1x0pA1 ARG 231 HA -0.35 0.00 0.39 -0.75 4.34 3.63 1x0pA1 ARG 231 HB2 -0.76 0.10 0.09 -0.04 1.90 1.29 1x0pA1 ARG 231 HB3 -0.56 -0.02 -0.02 -0.04 1.80 1.16 1x0pA1 ARG 231 HG2 0.09 -0.04 0.00 -0.04 1.67 1.68 1x0pA1 ARG 231 HG3 0.17 0.08 0.06 -0.04 1.67 1.94 1x0pA1 ARG 231 HD2 0.14 0.03 -0.05 -0.04 3.22 3.30 1x0pA1 ARG 231 HD3 0.20 -0.01 -0.03 -0.04 3.22 3.34 1x0pA1 PHE 232 H -0.16 0.55 -0.30 -0.55 8.34 7.87 1x0pA1 PHE 232 HA -0.03 0.03 0.38 -0.75 4.62 4.25 1x0pA1 PHE 232 HB2 -0.00 0.13 0.09 -0.04 3.15 3.32 1x0pA1 PHE 232 HB3 -0.01 0.09 0.17 -0.04 3.06 3.26 1x0pA1 PHE 232 HD2 0.19 0.07 -0.16 -0.04 7.28 7.35 1x0pA1 PHE 232 HE2 -0.04 -0.04 -0.22 -0.04 7.38 7.04 1x0pA1 PHE 232 HZ -0.25 -0.07 -0.12 -0.04 7.32 6.84 1x0pA1 LEU 233 H 0.13 0.70 -0.06 -0.55 8.37 8.60 1x0pA1 LEU 233 HA -0.04 -0.03 0.31 -0.75 4.35 3.84 1x0pA1 LEU 233 HB2 0.04 0.13 0.11 -0.04 1.64 1.88 1x0pA1 LEU 233 HB3 -0.08 -0.08 -0.06 -0.04 1.64 1.37 1x0pA1 LEU 233 HG 0.20 0.09 0.02 -0.04 1.64 1.90 1x0pA1 LEU 233 HD13 -0.09 -0.03 -0.20 -0.04 0.93 0.57 1x0pA1 LEU 233 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.75 1x0pA1 LYS 234 H -0.15 0.61 -0.33 -0.55 8.42 8.00 1x0pA1 LYS 234 HA -0.12 -0.04 0.32 -0.75 4.32 3.73 1x0pA1 LYS 234 HB2 -0.81 0.01 0.04 -0.04 1.87 1.07 1x0pA1 LYS 234 HB3 -0.32 0.16 0.17 -0.04 1.79 1.76 1x0pA1 LYS 234 HG2 -0.17 -0.02 -0.07 -0.04 1.46 1.16 1x0pA1 LYS 234 HG3 -0.11 -0.02 -0.31 -0.04 1.46 0.98 1x0pA1 LYS 234 HD2 -0.34 -0.02 -0.03 -0.04 1.69 1.26 1x0pA1 LYS 234 HD3 -0.56 -0.03 -0.06 -0.04 1.68 0.99 1x0pA1 LYS 234 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1x0pA1 LYS 234 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1x0pA1 GLU 235 H -0.09 0.59 -0.17 -0.55 8.60 8.39 1x0pA1 GLU 235 HA 0.00 0.01 0.44 -0.75 4.29 3.98 1x0pA1 GLU 235 HB2 -0.05 0.13 0.13 -0.04 2.09 2.26 1x0pA1 GLU 235 HB3 -0.00 -0.07 -0.00 -0.04 1.99 1.87 1x0pA1 GLU 235 HG2 0.06 -0.07 -0.01 -0.04 2.34 2.28 1x0pA1 GLU 235 HG3 0.13 0.25 0.06 -0.04 2.34 2.74 1x0pA1 LEU 236 H -0.16 0.46 -0.21 -0.55 8.37 7.91 1x0pA1 LEU 236 HA -0.12 -0.02 0.39 -0.75 4.35 3.85 1x0pA1 LEU 236 HB2 -0.10 0.13 0.10 -0.04 1.64 1.73 1x0pA1 LEU 236 HB3 -0.12 -0.07 -0.04 -0.04 1.64 1.38 1x0pA1 LEU 236 HG -0.69 0.21 -0.03 -0.04 1.64 1.09 1x0pA1 LEU 236 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.46 1x0pA1 LEU 236 HD23 -0.29 -0.03 -0.07 -0.04 0.89 0.46 1x0pA1 TYR 237 H 0.19 0.63 -0.18 -0.55 8.29 8.38 1x0pA1 TYR 237 HA 0.13 -0.02 0.35 -0.75 4.56 4.27 1x0pA1 TYR 237 HB2 0.39 -0.07 0.01 -0.04 3.06 3.35 1x0pA1 TYR 237 HB3 0.08 0.14 0.15 -0.04 2.98 3.31 1x0pA1 TYR 237 HD2 0.26 0.04 -0.12 -0.04 7.15 7.30 1x0pA1 TYR 237 HE2 0.12 -0.05 -0.06 -0.04 6.85 6.82 1x0pA1 ASP 238 H 0.15 0.57 -0.12 -0.55 8.40 8.45 1x0pA1 ASP 238 HA -0.05 0.00 0.41 -0.75 4.63 4.24 1x0pA1 ASP 238 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 1x0pA1 ASP 238 HB3 0.02 -0.09 0.03 -0.04 2.70 2.61 1x0pA1 MET 239 H -0.01 0.27 -0.65 -0.55 8.47 7.53 1x0pA1 MET 239 HA -0.02 -0.09 0.50 -0.75 4.52 4.15 1x0pA1 MET 239 HB2 -0.05 0.07 0.11 -0.04 2.15 2.25 1x0pA1 MET 239 HB3 -0.06 0.20 0.13 -0.04 2.03 2.26 1x0pA1 MET 239 HG2 -0.05 0.15 -0.15 -0.04 2.63 2.54 1x0pA1 MET 239 HG3 -0.04 -0.09 0.03 -0.04 2.56 2.43 1x0pA1 MET 239 HE3 -0.08 0.01 -0.02 -0.04 2.10 1.96 1x0pA1 SER 240 H -0.02 0.02 0.15 -0.55 8.46 8.07 1x0pA1 SER 240 HA 0.02 0.07 0.40 -0.75 4.49 4.23 1x0pA1 SER 240 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.89 1x0pA1 SER 240 HB3 0.00 0.12 -0.03 -0.04 3.93 3.98 1x0pA1 GLN 241 H 0.01 0.09 0.17 -0.55 8.47 8.20 1x0pA1 GLN 241 HA -0.10 0.04 0.53 -0.75 4.36 4.08 1x0pA1 GLN 241 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 1x0pA1 GLN 241 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.94 1x0pA1 GLN 241 HG2 -0.29 0.01 0.07 -0.04 2.40 2.15 1x0pA1 GLN 241 HG3 -0.20 0.09 0.09 -0.04 2.39 2.34 1x0pA1 GLN 241 HE21 -0.33 -0.01 0.04 -0.04 6.97 6.63 1x0pA1 GLN 241 HE22 -0.43 -0.00 0.05 -0.04 7.69 7.27 1x0pA1 GLY 242 H -0.06 0.11 0.18 -0.55 8.43 8.12 1x0pA1 GLY 242 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.78 1x0pA1 GLY 242 HA3 -0.02 0.13 0.66 -0.51 4.01 4.27 1x0pA1 SER 243 H -0.04 0.13 -0.07 -0.55 8.46 7.93 1x0pA1 SER 243 HA -0.02 0.17 0.36 -0.75 4.49 4.24 1x0pA1 SER 243 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.91 1x0pA1 SER 243 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87