============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 1 0.840 25.422 5.806 45.517 -99.200 -91.000 PHE 4 1.000 18.163 11.213 53.672 -99.200 -91.000 TRP 10 1.040 3.098 10.810 50.309 -99.200 -91.000 TRP6 10 1.020 3.399 9.925 52.484 -99.200 -91.000 TYR 17 0.840 -8.781 8.380 52.638 -99.200 -91.000 TYR 22 0.840 -15.779 10.042 61.034 -99.200 -91.000 HIS 28 0.900 -19.706 8.665 62.222 -99.200 -91.000 PHE 35 1.000 -11.786 14.435 55.699 -99.200 -91.000 PHE 39 1.000 -7.098 11.779 50.667 -99.200 -91.000 TRP 42 1.040 -4.905 17.056 45.883 -99.200 -91.000 TRP6 42 1.020 -3.776 18.907 44.927 -99.200 -91.000 PHE 50 1.000 -4.479 9.968 47.392 -99.200 -91.000 HIS 54 0.900 -13.603 0.986 57.146 -99.200 -91.000 PHE 64 1.000 -12.660 16.633 61.462 -99.200 -91.000 HIS 69 0.900 -3.528 19.738 67.173 -99.200 -91.000 PHE 72 1.000 7.584 20.623 69.151 -99.200 -91.000 TYR 73 0.840 3.938 23.093 63.684 -99.200 -91.000 PHE 75 1.000 -5.709 22.845 64.578 -99.200 -91.000 HIS 84 0.900 -1.735 21.823 62.303 -99.200 -91.000 PHE 86 1.000 2.706 17.813 61.154 -99.200 -91.000 TYR 92 0.840 6.056 14.578 62.920 -99.200 -91.000 HIS 97 0.900 -2.647 16.912 63.200 -99.200 -91.000 PHE 98 1.000 -8.903 18.639 57.829 -99.200 -91.000 TRP 104 1.040 -14.292 21.743 60.592 -99.200 -91.000 TRP6 104 1.020 -12.796 22.796 59.089 -99.200 -91.000 TYR 111 0.840 -13.618 28.986 57.704 -99.200 -91.000 PHE 114 1.000 -14.021 19.357 47.205 -99.200 -91.000 HIS 119 0.900 -4.336 25.142 51.331 -99.200 -91.000 PHE 121 1.000 -6.995 15.257 52.484 -99.200 -91.000 HIS 123 0.900 -0.128 22.915 52.654 -99.200 -91.000 HIS 129 0.900 0.439 27.810 52.432 -99.200 -91.000 PHE 138 1.000 -3.698 33.613 47.514 -99.200 -91.000 TYR 141 0.840 -13.242 28.657 52.895 -99.200 -91.000 TYR 143 0.840 -19.060 27.468 48.790 -99.200 -91.000 PHE 145 1.000 -11.999 22.519 43.474 -99.200 -91.000 TYR 159 0.840 3.561 12.780 44.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 830cA1 TYR 104 HA -0.05 -0.05 0.18 -0.75 4.56 3.89 830cA1 TYR 104 HB2 -0.05 -0.02 0.02 -0.04 3.06 2.97 830cA1 TYR 104 HB3 -0.03 -0.03 0.03 -0.04 2.98 2.91 830cA1 TYR 104 HD2 -0.04 -0.01 -0.27 -0.04 7.15 6.79 830cA1 TYR 104 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 830cA1 ASN 105 H 0.12 0.18 0.10 -0.55 8.53 8.38 830cA1 ASN 105 HD21 -0.07 -0.03 0.00 -0.04 7.03 6.89 830cA1 ASN 105 HD22 -0.06 -0.00 0.09 -0.04 7.74 7.73 830cA1 ASN 105 HA -0.01 0.14 0.78 -0.75 4.76 4.91 830cA1 ASN 105 HB2 -0.06 -0.08 0.01 -0.04 2.88 2.71 830cA1 ASN 105 HB3 -0.06 0.11 -0.01 -0.04 2.79 2.79 830cA1 VAL 106 H 0.03 0.19 0.15 -0.55 8.24 8.06 830cA1 VAL 106 HA -0.13 0.11 0.82 -0.75 4.13 4.18 830cA1 VAL 106 HB 0.05 0.03 0.07 -0.04 2.12 2.22 830cA1 VAL 106 HG13 0.04 0.07 0.06 -0.04 0.97 1.09 830cA1 VAL 106 HG23 0.07 -0.01 -0.07 -0.04 0.95 0.89 830cA1 PHE 107 H -0.06 0.04 0.12 -0.55 8.34 7.89 830cA1 PHE 107 HA -0.01 0.08 0.49 -0.75 4.62 4.43 830cA1 PHE 107 HB2 -0.01 -0.05 0.10 -0.04 3.15 3.15 830cA1 PHE 107 HB3 -0.02 0.14 0.07 -0.04 3.06 3.20 830cA1 PHE 107 HD2 -0.02 0.02 0.05 -0.04 7.28 7.30 830cA1 PHE 107 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.31 830cA1 PHE 107 HZ -0.01 -0.03 0.01 -0.04 7.32 7.24 830cA1 PRO 108 HA 0.04 0.03 0.48 -0.51 4.44 4.47 830cA1 PRO 108 HB2 0.00 0.20 0.05 -0.04 2.28 2.49 830cA1 PRO 108 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 830cA1 PRO 108 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 830cA1 PRO 108 HG3 0.04 0.03 0.10 -0.04 2.03 2.17 830cA1 PRO 108 HD2 0.15 0.08 0.19 -0.04 3.68 4.07 830cA1 PRO 108 HD3 0.17 0.09 0.23 -0.04 3.65 4.10 830cA1 ARG 109 H 0.00 0.11 0.18 -0.55 8.46 8.20 830cA1 ARG 109 HA 0.01 0.10 0.45 -0.75 4.34 4.14 830cA1 ARG 109 HB2 -0.02 0.03 0.07 -0.04 1.90 1.94 830cA1 ARG 109 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 830cA1 ARG 109 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 830cA1 ARG 109 HG3 0.01 0.03 0.01 -0.04 1.67 1.69 830cA1 ARG 109 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 830cA1 ARG 109 HD3 0.00 -0.10 0.19 -0.04 3.22 3.28 830cA1 THR 110 H -0.04 0.14 -0.09 -0.55 8.28 7.74 830cA1 THR 110 HA -0.06 0.16 0.79 -0.75 4.39 4.53 830cA1 THR 110 HB -0.09 0.13 0.01 -0.04 4.32 4.33 830cA1 THR 110 HG23 -0.05 -0.02 -0.14 -0.04 1.22 0.97 830cA1 LEU 111 H -0.09 0.13 0.11 -0.55 8.37 7.97 830cA1 LEU 111 HA -0.14 0.07 0.62 -0.75 4.35 4.14 830cA1 LEU 111 HB2 -0.13 0.01 0.20 -0.04 1.64 1.68 830cA1 LEU 111 HB3 -0.19 0.14 0.02 -0.04 1.64 1.57 830cA1 LEU 111 HG -0.10 -0.06 0.06 -0.04 1.64 1.50 830cA1 LEU 111 HD13 -0.10 0.02 -0.00 -0.04 0.93 0.80 830cA1 LEU 111 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 830cA1 LYS 112 H -0.16 0.28 0.21 -0.55 8.42 8.20 830cA1 LYS 112 HA -0.11 0.22 0.53 -0.75 4.32 4.20 830cA1 LYS 112 HB2 -0.22 0.06 0.09 -0.04 1.87 1.75 830cA1 LYS 112 HB3 -0.24 0.06 -0.17 -0.04 1.79 1.40 830cA1 LYS 112 HG2 -0.10 0.02 -0.18 -0.04 1.46 1.16 830cA1 LYS 112 HG3 -0.03 -0.04 -0.25 -0.04 1.46 1.10 830cA1 LYS 112 HD2 -0.05 -0.12 -0.02 -0.04 1.69 1.45 830cA1 LYS 112 HD3 -0.17 0.15 -0.01 -0.04 1.68 1.61 830cA1 LYS 112 HE2 -0.28 0.01 0.01 -0.04 2.99 2.69 830cA1 LYS 112 HE3 -0.12 -0.18 -0.04 -0.04 2.99 2.61 830cA1 TRP 113 H 0.44 0.23 0.16 -0.55 7.97 8.24 830cA1 TRP 113 HE1 0.06 0.34 0.05 -0.04 10.20 10.61 830cA1 TRP 113 HA 0.07 0.02 0.63 -0.75 4.62 4.58 830cA1 TRP 113 HB2 0.08 0.12 0.15 -0.04 3.23 3.54 830cA1 TRP 113 HB3 0.03 -0.11 0.12 -0.04 3.23 3.23 830cA1 TRP 113 HD1 0.07 0.04 0.10 -0.04 7.22 7.39 830cA1 TRP 113 HE3 0.01 -0.09 0.06 -0.04 7.59 7.53 830cA1 TRP 113 HZ2 0.05 0.08 -0.04 -0.04 7.44 7.48 830cA1 TRP 113 HZ3 -0.00 -0.03 0.01 -0.04 7.13 7.06 830cA1 TRP 113 HH2 0.01 0.40 0.01 -0.04 7.19 7.57 830cA1 SER 114 H 0.28 0.09 0.18 -0.55 8.46 8.46 830cA1 SER 114 HA 0.14 0.26 0.77 -0.75 4.49 4.90 830cA1 SER 114 HB2 0.07 -0.01 0.17 -0.04 3.95 4.14 830cA1 SER 114 HB3 0.08 0.05 0.08 -0.04 3.93 4.11 830cA1 LYS 115 H 0.22 0.11 -0.18 -0.55 8.42 8.01 830cA1 LYS 115 HA 0.04 0.18 0.84 -0.75 4.32 4.63 830cA1 LYS 115 HB2 -0.03 -0.09 0.09 -0.04 1.87 1.80 830cA1 LYS 115 HB3 0.03 0.02 -0.03 -0.04 1.79 1.77 830cA1 LYS 115 HG2 0.14 -0.14 0.05 -0.04 1.46 1.47 830cA1 LYS 115 HG3 -0.07 0.08 -0.21 -0.04 1.46 1.21 830cA1 LYS 115 HD2 -0.08 0.15 0.06 -0.04 1.69 1.78 830cA1 LYS 115 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 830cA1 LYS 115 HE2 0.14 -0.05 0.03 -0.04 2.99 3.07 830cA1 LYS 115 HE3 -0.25 0.02 0.04 -0.04 2.99 2.76 830cA1 MET 116 H -0.03 0.09 0.14 -0.55 8.47 8.12 830cA1 MET 116 HA -0.12 0.24 0.66 -0.75 4.52 4.54 830cA1 MET 116 HB2 -0.06 -0.08 0.07 -0.04 2.15 2.04 830cA1 MET 116 HB3 -0.09 0.23 0.03 -0.04 2.03 2.15 830cA1 MET 116 HG2 0.02 -0.05 -0.09 -0.04 2.63 2.47 830cA1 MET 116 HG3 0.00 0.00 -0.02 -0.04 2.56 2.50 830cA1 MET 116 HE3 0.18 0.01 -0.07 -0.04 2.10 2.19 830cA1 ASN 117 H -0.13 -0.02 -0.00 -0.55 8.53 7.83 830cA1 ASN 117 HD21 -0.06 0.02 0.01 -0.04 7.03 6.96 830cA1 ASN 117 HD22 -0.07 -0.02 0.04 -0.04 7.74 7.65 830cA1 ASN 117 HA -0.27 0.26 0.99 -0.75 4.76 4.98 830cA1 ASN 117 HB2 -0.12 -0.05 0.15 -0.04 2.88 2.81 830cA1 ASN 117 HB3 -0.15 0.03 0.01 -0.04 2.79 2.65 830cA1 LEU 118 H -0.49 0.86 0.38 -0.55 8.37 8.57 830cA1 LEU 118 HA -0.38 0.14 0.97 -0.75 4.35 4.32 830cA1 LEU 118 HB2 -0.58 0.03 0.02 -0.04 1.64 1.08 830cA1 LEU 118 HB3 -0.48 0.00 0.04 -0.04 1.64 1.15 830cA1 LEU 118 HG -1.16 0.05 -0.06 -0.04 1.64 0.43 830cA1 LEU 118 HD13 -0.79 0.01 -0.11 -0.04 0.93 -0.01 830cA1 LEU 118 HD23 -0.54 -0.00 -0.21 -0.04 0.89 0.09 830cA1 THR 119 H -0.27 0.12 0.27 -0.55 8.28 7.84 830cA1 THR 119 HA -0.14 0.34 1.12 -0.75 4.39 4.96 830cA1 THR 119 HB -0.13 0.07 0.08 -0.04 4.32 4.30 830cA1 THR 119 HG23 -0.13 0.01 -0.12 -0.04 1.22 0.94 830cA1 TYR 120 H -0.27 0.59 0.40 -0.55 8.29 8.45 830cA1 TYR 120 HA -0.12 0.25 0.82 -0.75 4.56 4.76 830cA1 TYR 120 HB2 -0.12 0.10 0.08 -0.04 3.06 3.07 830cA1 TYR 120 HB3 -0.44 0.04 -0.14 -0.04 2.98 2.39 830cA1 TYR 120 HD2 -0.28 0.01 -0.31 -0.04 7.15 6.53 830cA1 TYR 120 HE2 0.00 0.00 -0.24 -0.04 6.85 6.58 830cA1 ARG 121 H 0.10 0.64 0.32 -0.55 8.46 8.97 830cA1 ARG 121 HA -0.03 0.25 0.89 -0.75 4.34 4.70 830cA1 ARG 121 HB2 -0.00 -0.00 -0.22 -0.04 1.90 1.64 830cA1 ARG 121 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 830cA1 ARG 121 HG2 0.05 -0.02 -0.55 -0.04 1.67 1.11 830cA1 ARG 121 HG3 0.04 0.11 -0.32 -0.04 1.67 1.46 830cA1 ARG 121 HD2 0.03 0.07 -0.40 -0.04 3.22 2.89 830cA1 ARG 121 HD3 0.05 -0.04 -0.12 -0.04 3.22 3.06 830cA1 ILE 122 H 0.06 0.24 0.05 -0.55 8.25 8.06 830cA1 ILE 122 HA 0.04 0.15 0.86 -0.75 4.18 4.47 830cA1 ILE 122 HB 0.01 -0.00 0.16 -0.04 1.89 2.01 830cA1 ILE 122 HG12 0.26 0.03 -0.08 -0.04 1.49 1.66 830cA1 ILE 122 HG13 0.26 -0.03 -0.09 -0.04 1.21 1.30 830cA1 ILE 122 HG23 -0.40 -0.01 -0.07 -0.04 0.93 0.41 830cA1 ILE 122 HD13 0.35 -0.01 -0.07 -0.04 0.88 1.10 830cA1 VAL 123 H 0.06 0.64 0.23 -0.55 8.24 8.61 830cA1 VAL 123 HA 0.08 0.03 0.44 -0.75 4.13 3.93 830cA1 VAL 123 HB 0.09 -0.00 0.13 -0.04 2.12 2.29 830cA1 VAL 123 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.91 830cA1 VAL 123 HG23 0.08 0.02 -0.02 -0.04 0.95 0.98 830cA1 ASN 124 H 0.11 0.24 0.10 -0.55 8.53 8.43 830cA1 ASN 124 HD21 0.14 0.12 0.06 -0.04 7.03 7.31 830cA1 ASN 124 HD22 0.12 0.01 0.01 -0.04 7.74 7.84 830cA1 ASN 124 HA 0.25 0.17 0.58 -0.75 4.76 5.00 830cA1 ASN 124 HB2 0.17 -0.03 0.19 -0.04 2.88 3.17 830cA1 ASN 124 HB3 0.14 0.11 -0.01 -0.04 2.79 2.99 830cA1 TYR 125 H 0.27 0.21 0.16 -0.55 8.29 8.38 830cA1 TYR 125 HA -0.05 0.17 0.99 -0.75 4.56 4.91 830cA1 TYR 125 HB2 -0.01 0.01 -0.00 -0.04 3.06 3.01 830cA1 TYR 125 HB3 -0.05 0.09 -0.03 -0.04 2.98 2.96 830cA1 TYR 125 HD2 -0.03 -0.07 -0.21 -0.04 7.15 6.80 830cA1 TYR 125 HE2 -0.06 0.11 -0.03 -0.04 6.85 6.84 830cA1 THR 126 H -0.72 0.08 0.11 -0.55 8.28 7.21 830cA1 THR 126 HA -0.31 0.19 0.53 -0.75 4.39 4.04 830cA1 THR 126 HB -1.31 0.05 0.06 -0.04 4.32 3.08 830cA1 THR 126 HG23 -0.39 -0.03 -0.01 -0.04 1.22 0.75 830cA1 PRO 127 HA -0.00 0.13 0.52 -0.51 4.44 4.57 830cA1 PRO 127 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 830cA1 PRO 127 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 830cA1 PRO 127 HG2 0.03 0.07 0.11 -0.04 2.03 2.20 830cA1 PRO 127 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 830cA1 PRO 127 HD2 0.03 0.11 0.27 -0.04 3.68 4.04 830cA1 PRO 127 HD3 -0.01 0.16 0.28 -0.04 3.65 4.04 830cA1 ASP 128 H 0.01 0.06 -0.16 -0.55 8.40 7.77 830cA1 ASP 128 HA 0.01 0.09 0.22 -0.75 4.63 4.19 830cA1 ASP 128 HB2 0.11 -0.07 0.09 -0.04 2.71 2.80 830cA1 ASP 128 HB3 0.05 0.17 0.10 -0.04 2.70 2.98 830cA1 MET 129 H -0.02 0.22 -0.32 -0.55 8.47 7.81 830cA1 MET 129 HA 0.00 0.16 0.85 -0.75 4.52 4.78 830cA1 MET 129 HB2 -0.02 0.00 -0.09 -0.04 2.15 2.00 830cA1 MET 129 HB3 -0.00 -0.12 0.03 -0.04 2.03 1.89 830cA1 MET 129 HG2 0.03 -0.07 -0.13 -0.04 2.63 2.42 830cA1 MET 129 HG3 0.05 0.11 -0.55 -0.04 2.56 2.13 830cA1 MET 129 HE3 -0.02 -0.00 -0.31 -0.04 2.10 1.72 830cA1 THR 130 H -0.00 0.06 0.14 -0.55 8.28 7.93 830cA1 THR 130 HA -0.07 0.25 0.57 -0.75 4.39 4.40 830cA1 THR 130 HB -0.07 -0.01 0.15 -0.04 4.32 4.35 830cA1 THR 130 HG23 -0.04 0.05 0.06 -0.04 1.22 1.25 830cA1 HIS 131 H -0.16 0.22 0.17 -0.55 8.41 8.09 830cA1 HIS 131 HA 0.06 0.13 0.35 -0.75 4.63 4.42 830cA1 HIS 131 HB2 -0.14 -0.04 0.15 -0.04 3.26 3.19 830cA1 HIS 131 HB3 -0.23 0.07 0.03 -0.04 3.20 3.02 830cA1 HIS 131 HD2 -0.36 0.03 -0.03 -0.04 6.97 6.56 830cA1 HIS 131 HE1 -0.22 0.03 0.02 -0.04 7.75 7.54 830cA1 SER 132 H 0.05 0.09 -0.13 -0.55 8.46 7.93 830cA1 SER 132 HA 0.09 0.12 0.34 -0.75 4.49 4.29 830cA1 SER 132 HB2 0.04 0.07 0.00 -0.04 3.95 4.02 830cA1 SER 132 HB3 0.04 0.06 0.06 -0.04 3.93 4.05 830cA1 GLU 133 H 0.03 0.06 -0.35 -0.55 8.60 7.80 830cA1 GLU 133 HA 0.00 0.10 0.43 -0.75 4.29 4.07 830cA1 GLU 133 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 830cA1 GLU 133 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.92 830cA1 GLU 133 HG2 -0.00 0.07 0.05 -0.04 2.34 2.42 830cA1 GLU 133 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 830cA1 VAL 134 H 0.04 0.54 -0.19 -0.55 8.24 8.08 830cA1 VAL 134 HA -0.31 -0.01 0.34 -0.75 4.13 3.40 830cA1 VAL 134 HB 0.19 0.15 0.13 -0.04 2.12 2.54 830cA1 VAL 134 HG13 -0.36 0.00 -0.12 -0.04 0.97 0.45 830cA1 VAL 134 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 830cA1 GLU 135 H 0.13 0.66 -0.06 -0.55 8.60 8.78 830cA1 GLU 135 HA 0.22 0.04 0.36 -0.75 4.29 4.16 830cA1 GLU 135 HB2 0.13 0.02 0.11 -0.04 2.09 2.32 830cA1 GLU 135 HB3 0.17 -0.00 0.01 -0.04 1.99 2.12 830cA1 GLU 135 HG2 0.24 0.00 -0.00 -0.04 2.34 2.54 830cA1 GLU 135 HG3 0.35 0.04 0.06 -0.04 2.34 2.75 830cA1 LYS 136 H 0.04 0.49 -0.33 -0.55 8.42 8.07 830cA1 LYS 136 HA 0.08 0.04 0.45 -0.75 4.32 4.13 830cA1 LYS 136 HB2 0.01 0.10 0.22 -0.04 1.87 2.16 830cA1 LYS 136 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 830cA1 LYS 136 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 830cA1 LYS 136 HG3 0.02 -0.01 0.02 -0.04 1.46 1.46 830cA1 LYS 136 HD2 0.07 0.02 -0.03 -0.04 1.69 1.71 830cA1 LYS 136 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 830cA1 LYS 136 HE2 0.06 0.01 -0.03 -0.04 2.99 3.00 830cA1 LYS 136 HE3 0.09 -0.01 -0.04 -0.04 2.99 2.99 830cA1 ALA 137 H -0.07 0.57 -0.11 -0.55 8.40 8.24 830cA1 ALA 137 HA 0.03 0.00 0.40 -0.75 4.34 4.02 830cA1 ALA 137 HB3 -0.19 0.01 0.05 -0.04 1.41 1.23 830cA1 PHE 138 H -0.12 0.60 -0.17 -0.55 8.34 8.09 830cA1 PHE 138 HA 0.06 0.04 0.31 -0.75 4.62 4.27 830cA1 PHE 138 HB2 0.15 0.08 0.06 -0.04 3.15 3.40 830cA1 PHE 138 HB3 0.10 0.00 -0.08 -0.04 3.06 3.05 830cA1 PHE 138 HD2 -0.03 -0.02 -0.14 -0.04 7.28 7.05 830cA1 PHE 138 HE2 -0.52 -0.00 -0.10 -0.04 7.38 6.72 830cA1 PHE 138 HZ -0.99 -0.02 -0.11 -0.04 7.32 6.16 830cA1 LYS 139 H 0.26 0.50 -0.21 -0.55 8.42 8.42 830cA1 LYS 139 HA 0.32 0.03 0.39 -0.75 4.32 4.31 830cA1 LYS 139 HB2 0.24 0.08 0.14 -0.04 1.87 2.28 830cA1 LYS 139 HB3 0.15 0.06 0.18 -0.04 1.79 2.14 830cA1 LYS 139 HG2 0.15 -0.00 -0.15 -0.04 1.46 1.42 830cA1 LYS 139 HG3 0.22 -0.01 0.04 -0.04 1.46 1.66 830cA1 LYS 139 HD2 0.14 -0.02 -0.01 -0.04 1.69 1.76 830cA1 LYS 139 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.71 830cA1 LYS 139 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 830cA1 LYS 139 HE3 0.13 0.01 -0.00 -0.04 2.99 3.09 830cA1 LYS 140 H 0.14 0.59 -0.16 -0.55 8.42 8.44 830cA1 LYS 140 HA 0.09 0.02 0.38 -0.75 4.32 4.06 830cA1 LYS 140 HB2 -0.07 0.06 0.13 -0.04 1.87 1.94 830cA1 LYS 140 HB3 -0.02 0.06 0.13 -0.04 1.79 1.92 830cA1 LYS 140 HG2 -0.43 -0.00 -0.10 -0.04 1.46 0.89 830cA1 LYS 140 HG3 -0.17 -0.00 0.03 -0.04 1.46 1.27 830cA1 LYS 140 HD2 -0.37 -0.01 -0.01 -0.04 1.69 1.25 830cA1 LYS 140 HD3 -1.30 -0.06 -0.03 -0.04 1.68 0.25 830cA1 LYS 140 HE2 -0.28 0.02 -0.02 -0.04 2.99 2.67 830cA1 LYS 140 HE3 -0.42 -0.03 -0.03 -0.04 2.99 2.48 830cA1 ALA 141 H 0.29 0.47 -0.22 -0.55 8.40 8.40 830cA1 ALA 141 HA 0.12 0.00 0.36 -0.75 4.34 4.07 830cA1 ALA 141 HB3 0.03 0.02 -0.01 -0.04 1.41 1.42 830cA1 PHE 142 H 0.12 0.54 -0.23 -0.55 8.34 8.22 830cA1 PHE 142 HA -0.06 0.08 0.49 -0.75 4.62 4.38 830cA1 PHE 142 HB2 -0.19 0.11 0.12 -0.04 3.15 3.15 830cA1 PHE 142 HB3 -0.51 -0.05 -0.06 -0.04 3.06 2.40 830cA1 PHE 142 HD2 -1.24 0.02 -0.12 -0.04 7.28 5.90 830cA1 PHE 142 HE2 -1.37 -0.01 -0.13 -0.04 7.38 5.83 830cA1 PHE 142 HZ -1.35 0.01 -0.11 -0.04 7.32 5.84 830cA1 LYS 143 H 0.22 0.52 -0.14 -0.55 8.42 8.47 830cA1 LYS 143 HA 0.22 -0.00 0.37 -0.75 4.32 4.15 830cA1 LYS 143 HB2 0.15 0.03 0.11 -0.04 1.87 2.12 830cA1 LYS 143 HB3 0.13 0.12 0.12 -0.04 1.79 2.12 830cA1 LYS 143 HG2 0.10 0.01 -0.11 -0.04 1.46 1.41 830cA1 LYS 143 HG3 0.12 -0.02 0.06 -0.04 1.46 1.58 830cA1 LYS 143 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.70 830cA1 LYS 143 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.68 830cA1 LYS 143 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.94 830cA1 LYS 143 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 830cA1 VAL 144 H 0.11 0.39 -0.44 -0.55 8.24 7.75 830cA1 VAL 144 HA -0.00 -0.01 0.37 -0.75 4.13 3.73 830cA1 VAL 144 HB -0.34 0.32 0.12 -0.04 2.12 2.18 830cA1 VAL 144 HG13 -0.84 -0.03 -0.15 -0.04 0.97 -0.10 830cA1 VAL 144 HG23 0.17 0.03 0.01 -0.04 0.95 1.11 830cA1 TRP 145 H 0.13 0.30 -0.31 -0.55 7.97 7.54 830cA1 TRP 145 HE1 -0.01 0.24 0.06 -0.04 10.20 10.45 830cA1 TRP 145 HA 0.14 0.09 0.56 -0.75 4.62 4.66 830cA1 TRP 145 HB2 0.20 0.08 0.06 -0.04 3.23 3.53 830cA1 TRP 145 HB3 0.20 0.00 -0.04 -0.04 3.23 3.36 830cA1 TRP 145 HD1 0.02 0.06 0.03 -0.04 7.22 7.29 830cA1 TRP 145 HE3 0.13 0.04 -0.05 -0.04 7.59 7.67 830cA1 TRP 145 HZ2 -0.03 0.07 -0.07 -0.04 7.44 7.36 830cA1 TRP 145 HZ3 0.08 0.06 -0.07 -0.04 7.13 7.15 830cA1 TRP 145 HH2 0.02 -0.13 -0.05 -0.04 7.19 6.99 830cA1 SER 146 H 0.43 0.48 0.03 -0.55 8.46 8.85 830cA1 SER 146 HA 0.27 0.04 0.38 -0.75 4.49 4.42 830cA1 SER 146 HB2 0.18 0.14 0.08 -0.04 3.95 4.31 830cA1 SER 146 HB3 0.51 -0.09 -0.03 -0.04 3.93 4.27 830cA1 ASP 147 H 0.17 0.47 -0.28 -0.55 8.40 8.21 830cA1 ASP 147 HA 0.09 0.00 0.43 -0.75 4.63 4.40 830cA1 ASP 147 HB2 0.07 0.18 0.07 -0.04 2.71 2.99 830cA1 ASP 147 HB3 0.05 -0.08 0.01 -0.04 2.70 2.64 830cA1 VAL 148 H 0.16 0.28 -0.55 -0.55 8.24 7.58 830cA1 VAL 148 HA 0.08 0.22 0.99 -0.75 4.13 4.67 830cA1 VAL 148 HB 0.11 -0.08 0.19 -0.04 2.12 2.29 830cA1 VAL 148 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 830cA1 VAL 148 HG23 0.19 0.01 0.00 -0.04 0.95 1.11 830cA1 THR 149 H 0.13 0.41 -0.12 -0.55 8.28 8.15 830cA1 THR 149 HA 0.13 0.30 0.47 -0.75 4.39 4.54 830cA1 THR 149 HB 0.15 0.01 0.05 -0.04 4.32 4.50 830cA1 THR 149 HG23 0.28 0.00 -0.28 -0.04 1.22 1.18 830cA1 PRO 150 HA 0.02 0.12 0.72 -0.51 4.44 4.79 830cA1 PRO 150 HB2 0.01 -0.05 0.14 -0.04 2.28 2.34 830cA1 PRO 150 HB3 0.04 -0.10 0.09 -0.04 2.02 2.00 830cA1 PRO 150 HG2 0.06 0.00 -0.04 -0.04 2.03 2.01 830cA1 PRO 150 HG3 0.08 0.08 0.07 -0.04 2.03 2.22 830cA1 PRO 150 HD2 0.14 0.15 0.02 -0.04 3.68 3.95 830cA1 PRO 150 HD3 0.10 0.02 -0.29 -0.04 3.65 3.44 830cA1 LEU 151 H -0.01 0.05 -0.41 -0.55 8.37 7.46 830cA1 LEU 151 HA -0.26 0.18 0.57 -0.75 4.35 4.09 830cA1 LEU 151 HB2 -0.01 0.02 -0.03 -0.04 1.64 1.57 830cA1 LEU 151 HB3 -0.40 -0.06 -0.19 -0.04 1.64 0.95 830cA1 LEU 151 HG -0.43 -0.03 -0.04 -0.04 1.64 1.10 830cA1 LEU 151 HD13 -0.48 0.02 0.02 -0.04 0.93 0.45 830cA1 LEU 151 HD23 -0.29 0.00 -0.06 -0.04 0.89 0.50 830cA1 ASN 152 H -0.50 0.71 0.44 -0.55 8.53 8.63 830cA1 ASN 152 HD21 -0.07 0.11 -0.05 -0.04 7.03 6.97 830cA1 ASN 152 HD22 -0.14 -0.08 -0.15 -0.04 7.74 7.32 830cA1 ASN 152 HA -0.17 0.13 0.90 -0.75 4.76 4.87 830cA1 ASN 152 HB2 -0.20 -0.10 0.12 -0.04 2.88 2.66 830cA1 ASN 152 HB3 -0.12 -0.05 0.01 -0.04 2.79 2.59 830cA1 PHE 153 H 0.00 0.18 0.13 -0.55 8.34 8.10 830cA1 PHE 153 HA -0.19 0.42 1.11 -0.75 4.62 5.20 830cA1 PHE 153 HB2 -0.11 -0.04 0.03 -0.04 3.15 2.99 830cA1 PHE 153 HB3 -0.40 -0.02 -0.13 -0.04 3.06 2.46 830cA1 PHE 153 HD2 -0.28 -0.01 -0.19 -0.04 7.28 6.76 830cA1 PHE 153 HE2 -0.04 0.03 -0.16 -0.04 7.38 7.17 830cA1 PHE 153 HZ -0.00 0.06 -0.13 -0.04 7.32 7.20 830cA1 THR 154 H -0.07 0.64 0.37 -0.55 8.28 8.68 830cA1 THR 154 HA -0.04 0.14 0.96 -0.75 4.39 4.70 830cA1 THR 154 HB -0.12 -0.03 0.04 -0.04 4.32 4.17 830cA1 THR 154 HG23 -0.09 0.03 -0.04 -0.04 1.22 1.08 830cA1 ARG 155 H -0.18 0.14 0.15 -0.55 8.46 8.01 830cA1 ARG 155 HA -0.98 0.22 0.87 -0.75 4.34 3.69 830cA1 ARG 155 HB2 -0.61 -0.00 0.04 -0.04 1.90 1.28 830cA1 ARG 155 HB3 -0.13 -0.04 0.11 -0.04 1.80 1.69 830cA1 ARG 155 HG2 -0.07 0.07 -0.31 -0.04 1.67 1.32 830cA1 ARG 155 HG3 -0.46 0.01 -0.02 -0.04 1.67 1.16 830cA1 ARG 155 HD2 0.13 -0.02 -0.04 -0.04 3.22 3.24 830cA1 ARG 155 HD3 0.07 -0.03 -0.05 -0.04 3.22 3.17 830cA1 LEU 156 H -0.28 0.81 0.45 -0.55 8.37 8.80 830cA1 LEU 156 HA -0.07 0.08 0.78 -0.75 4.35 4.39 830cA1 LEU 156 HB2 -0.10 0.03 -0.01 -0.04 1.64 1.52 830cA1 LEU 156 HB3 -0.03 0.09 -0.11 -0.04 1.64 1.55 830cA1 LEU 156 HG -0.04 0.02 -0.00 -0.04 1.64 1.57 830cA1 LEU 156 HD13 -0.10 0.00 -0.10 -0.04 0.93 0.69 830cA1 LEU 156 HD23 -0.06 -0.03 -0.20 -0.04 0.89 0.56 830cA1 HIS 157 H 0.06 0.14 0.15 -0.55 8.41 8.21 830cA1 HIS 157 HA -0.00 0.15 0.69 -0.75 4.63 4.72 830cA1 HIS 157 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 830cA1 HIS 157 HB3 0.01 0.01 0.10 -0.04 3.20 3.28 830cA1 HIS 157 HD2 -0.04 -0.02 -0.47 -0.04 6.97 6.39 830cA1 HIS 157 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 830cA1 ASP 158 H 0.06 0.20 -0.09 -0.55 8.40 8.01 830cA1 ASP 158 HA 0.05 0.17 0.41 -0.75 4.63 4.50 830cA1 ASP 158 HB2 0.04 -0.11 0.12 -0.04 2.71 2.71 830cA1 ASP 158 HB3 0.05 0.18 0.00 -0.04 2.70 2.89 830cA1 GLY 159 H 0.03 0.11 0.09 -0.55 8.43 8.11 830cA1 GLY 159 HA2 0.02 0.02 0.30 -0.51 4.01 3.85 830cA1 GLY 159 HA3 0.01 0.09 0.44 -0.51 4.01 4.03 830cA1 ILE 160 H 0.00 0.11 0.12 -0.55 8.25 7.93 830cA1 ILE 160 HA 0.02 0.13 0.70 -0.75 4.18 4.28 830cA1 ILE 160 HB 0.00 -0.03 0.13 -0.04 1.89 1.96 830cA1 ILE 160 HG12 0.01 -0.11 0.01 -0.04 1.49 1.36 830cA1 ILE 160 HG13 0.02 0.02 0.01 -0.04 1.21 1.21 830cA1 ILE 160 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 830cA1 ILE 160 HD13 0.03 0.03 -0.11 -0.04 0.88 0.79 830cA1 ALA 161 H 0.02 0.21 0.08 -0.55 8.40 8.16 830cA1 ALA 161 HA -0.05 0.14 0.69 -0.75 4.34 4.37 830cA1 ALA 161 HB3 -0.02 0.01 -0.42 -0.04 1.41 0.94 830cA1 ASP 162 H -0.12 0.06 0.10 -0.55 8.40 7.89 830cA1 ASP 162 HA -0.04 0.09 0.46 -0.75 4.63 4.39 830cA1 ASP 162 HB2 -0.44 0.09 0.27 -0.04 2.71 2.58 830cA1 ASP 162 HB3 -1.03 0.09 0.08 -0.04 2.70 1.80 830cA1 ILE 163 H -0.06 0.38 0.01 -0.55 8.25 8.03 830cA1 ILE 163 HA 0.14 0.27 0.64 -0.75 4.18 4.47 830cA1 ILE 163 HB -0.01 -0.11 0.15 -0.04 1.89 1.88 830cA1 ILE 163 HG12 0.23 0.25 -0.06 -0.04 1.49 1.87 830cA1 ILE 163 HG13 -0.14 -0.15 -0.37 -0.04 1.21 0.51 830cA1 ILE 163 HG23 0.05 0.06 -0.11 -0.04 0.93 0.90 830cA1 ILE 163 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.74 830cA1 MET 164 H 0.13 0.32 -0.05 -0.55 8.47 8.33 830cA1 MET 164 HA 0.09 0.05 0.84 -0.75 4.52 4.75 830cA1 MET 164 HB2 0.16 0.01 0.13 -0.04 2.15 2.40 830cA1 MET 164 HB3 0.12 -0.02 0.01 -0.04 2.03 2.10 830cA1 MET 164 HG2 0.09 0.18 -0.14 -0.04 2.63 2.72 830cA1 MET 164 HG3 0.09 0.01 -0.00 -0.04 2.56 2.61 830cA1 MET 164 HE3 0.06 0.02 -0.01 -0.04 2.10 2.13 830cA1 ILE 165 H 0.08 0.65 0.40 -0.55 8.25 8.83 830cA1 ILE 165 HA 0.12 0.39 1.02 -0.75 4.18 4.96 830cA1 ILE 165 HB -0.05 -0.06 0.23 -0.04 1.89 1.96 830cA1 ILE 165 HG12 0.05 0.05 -0.10 -0.04 1.49 1.45 830cA1 ILE 165 HG13 0.05 0.02 -0.27 -0.04 1.21 0.97 830cA1 ILE 165 HG23 -0.41 -0.01 -0.11 -0.04 0.93 0.35 830cA1 ILE 165 HD13 -0.26 -0.03 -0.15 -0.04 0.88 0.41 830cA1 SER 166 H 0.12 0.61 0.40 -0.55 8.46 9.04 830cA1 SER 166 HA 0.07 0.05 0.80 -0.75 4.49 4.65 830cA1 SER 166 HB2 0.07 0.02 0.01 -0.04 3.95 4.02 830cA1 SER 166 HB3 0.08 0.04 -0.21 -0.04 3.93 3.80 830cA1 PHE 167 H 0.26 0.20 0.10 -0.55 8.34 8.35 830cA1 PHE 167 HA 0.10 0.31 0.93 -0.75 4.62 5.20 830cA1 PHE 167 HB2 0.06 -0.01 -0.08 -0.04 3.15 3.07 830cA1 PHE 167 HB3 0.08 0.01 -0.07 -0.04 3.06 3.04 830cA1 PHE 167 HD2 -0.05 0.11 -0.23 -0.04 7.28 7.07 830cA1 PHE 167 HE2 -0.71 0.04 -0.06 -0.04 7.38 6.61 830cA1 PHE 167 HZ -0.53 -0.02 -0.07 -0.04 7.32 6.66 830cA1 GLY 168 H 0.15 0.58 0.33 -0.55 8.43 8.95 830cA1 GLY 168 HA2 0.15 0.14 0.59 -0.51 4.01 4.37 830cA1 GLY 168 HA3 0.08 0.10 0.26 -0.51 4.01 3.94 830cA1 ILE 169 H 0.17 0.30 0.11 -0.55 8.25 8.28 830cA1 ILE 169 HA 0.27 0.09 0.85 -0.75 4.18 4.64 830cA1 ILE 169 HB 0.13 -0.03 0.03 -0.04 1.89 1.99 830cA1 ILE 169 HG12 0.12 -0.01 -0.01 -0.04 1.49 1.54 830cA1 ILE 169 HG13 0.12 0.04 -0.24 -0.04 1.21 1.09 830cA1 ILE 169 HG23 0.11 -0.02 -0.30 -0.04 0.93 0.68 830cA1 ILE 169 HD13 0.08 0.02 -0.07 -0.04 0.88 0.87 830cA1 LYS 170 H 0.28 0.02 0.01 -0.55 8.42 8.18 830cA1 LYS 170 HA 0.20 0.39 0.31 -0.75 4.32 4.47 830cA1 LYS 170 HB2 0.12 0.14 -0.10 -0.04 1.87 1.99 830cA1 LYS 170 HB3 0.10 0.00 0.16 -0.04 1.79 2.01 830cA1 LYS 170 HG2 0.12 -0.14 -0.14 -0.04 1.46 1.27 830cA1 LYS 170 HG3 0.08 0.04 -0.06 -0.04 1.46 1.49 830cA1 LYS 170 HD2 0.09 0.05 -0.00 -0.04 1.69 1.79 830cA1 LYS 170 HD3 0.14 0.08 -0.06 -0.04 1.68 1.79 830cA1 LYS 170 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 830cA1 LYS 170 HE3 0.07 0.09 -0.15 -0.04 2.99 2.95 830cA1 GLU 171 H 0.09 0.12 0.19 -0.55 8.60 8.45 830cA1 GLU 171 HA -0.04 0.00 0.61 -0.75 4.29 4.12 830cA1 GLU 171 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 830cA1 GLU 171 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.94 830cA1 GLU 171 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 830cA1 GLU 171 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 830cA1 HIS 172 H -0.39 0.05 0.14 -0.55 8.41 7.67 830cA1 HIS 172 HA 0.00 0.25 0.89 -0.75 4.63 5.02 830cA1 HIS 172 HB2 -0.02 -0.00 0.05 -0.04 3.26 3.25 830cA1 HIS 172 HB3 0.07 0.09 -0.29 -0.04 3.20 3.02 830cA1 HIS 172 HD2 -0.34 0.02 -0.27 -0.04 6.97 6.34 830cA1 HIS 172 HE1 -0.76 0.25 -0.12 -0.04 7.75 7.08 830cA1 GLY 173 H -0.22 0.00 0.07 -0.55 8.43 7.73 830cA1 GLY 173 HA2 -0.13 0.02 0.24 -0.51 4.01 3.63 830cA1 GLY 173 HA3 -0.08 0.28 0.92 -0.51 4.01 4.62 830cA1 ASP 174 H -0.35 0.02 0.10 -0.55 8.40 7.63 830cA1 ASP 174 HA -0.38 0.21 0.55 -0.75 4.63 4.26 830cA1 ASP 174 HB2 0.14 -0.05 0.09 -0.04 2.71 2.84 830cA1 ASP 174 HB3 0.02 0.18 -0.17 -0.04 2.70 2.69 830cA1 PHE 175 H -0.22 0.22 0.07 -0.55 8.34 7.85 830cA1 PHE 175 HA -0.31 0.15 0.65 -0.75 4.62 4.35 830cA1 PHE 175 HB2 -0.68 0.02 0.09 -0.04 3.15 2.54 830cA1 PHE 175 HB3 -0.61 0.04 0.19 -0.04 3.06 2.63 830cA1 PHE 175 HD2 -0.18 0.02 0.02 -0.04 7.28 7.10 830cA1 PHE 175 HE2 -0.09 0.01 -0.02 -0.04 7.38 7.24 830cA1 PHE 175 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.18 830cA1 TYR 176 H -0.18 -0.04 -0.78 -0.55 8.29 6.74 830cA1 TYR 176 HA -0.09 0.26 0.85 -0.75 4.56 4.83 830cA1 TYR 176 HB2 -0.65 -0.05 0.00 -0.04 3.06 2.33 830cA1 TYR 176 HB3 -0.38 0.06 -0.01 -0.04 2.98 2.61 830cA1 TYR 176 HD2 -0.13 -0.01 -0.09 -0.04 7.15 6.87 830cA1 TYR 176 HE2 0.05 0.00 -0.06 -0.04 6.85 6.81 830cA1 PRO 177 HA -0.03 0.11 0.36 -0.51 4.44 4.37 830cA1 PRO 177 HB2 0.06 0.09 -0.19 -0.04 2.28 2.21 830cA1 PRO 177 HB3 -0.02 -0.10 -0.06 -0.04 2.02 1.80 830cA1 PRO 177 HG2 0.03 0.05 -0.04 -0.04 2.03 2.04 830cA1 PRO 177 HG3 -0.00 0.02 -0.03 -0.04 2.03 1.97 830cA1 PRO 177 HD2 -0.06 0.24 -0.05 -0.04 3.68 3.77 830cA1 PRO 177 HD3 -0.09 0.08 -0.18 -0.04 3.65 3.42 830cA1 PHE 178 H 0.25 0.58 0.14 -0.55 8.34 8.76 830cA1 PHE 178 HA 0.17 0.20 0.63 -0.75 4.62 4.86 830cA1 PHE 178 HB2 0.13 -0.19 0.05 -0.04 3.15 3.10 830cA1 PHE 178 HB3 0.09 -0.08 0.11 -0.04 3.06 3.15 830cA1 PHE 178 HD2 -0.02 -0.01 -0.25 -0.04 7.28 6.97 830cA1 PHE 178 HE2 -0.26 -0.02 -0.39 -0.04 7.38 6.67 830cA1 PHE 178 HZ -0.56 0.10 -0.42 -0.04 7.32 6.39 830cA1 ASP 179 H 0.28 0.23 0.14 -0.55 8.40 8.49 830cA1 ASP 179 HA 0.12 0.18 0.84 -0.75 4.63 5.02 830cA1 ASP 179 HB2 0.07 0.01 0.14 -0.04 2.71 2.89 830cA1 ASP 179 HB3 0.11 0.02 -0.08 -0.04 2.70 2.71 830cA1 GLY 180 H 0.12 -0.11 -0.00 -0.55 8.43 7.89 830cA1 GLY 180 HA2 0.05 -0.08 0.31 -0.51 4.01 3.78 830cA1 GLY 180 HA3 0.04 0.18 0.59 -0.51 4.01 4.31 830cA1 PRO 181 HA -0.06 0.01 0.28 -0.51 4.44 4.16 830cA1 PRO 181 HB2 -0.02 0.00 0.06 -0.04 2.28 2.28 830cA1 PRO 181 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 830cA1 PRO 181 HG2 -0.01 0.00 0.11 -0.04 2.03 2.09 830cA1 PRO 181 HG3 -0.02 0.15 0.15 -0.04 2.03 2.27 830cA1 PRO 181 HD2 0.01 0.14 0.21 -0.04 3.68 3.99 830cA1 PRO 181 HD3 0.01 0.02 0.24 -0.04 3.65 3.88 830cA1 SER 182 H -0.07 -0.02 0.10 -0.55 8.46 7.93 830cA1 SER 182 HA -0.05 -0.01 0.26 -0.75 4.49 3.93 830cA1 SER 182 HB2 -0.01 0.25 -0.11 -0.04 3.95 4.04 830cA1 SER 182 HB3 0.00 -0.20 0.20 -0.04 3.93 3.90 830cA1 GLY 183 H -0.01 0.04 0.11 -0.55 8.43 8.02 830cA1 GLY 183 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 830cA1 GLY 183 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 830cA1 LEU 184 H 0.06 0.10 0.18 -0.55 8.37 8.16 830cA1 LEU 184 HA 0.04 0.04 0.44 -0.75 4.35 4.12 830cA1 LEU 184 HB2 0.26 -0.09 0.14 -0.04 1.64 1.92 830cA1 LEU 184 HB3 0.35 0.00 -0.09 -0.04 1.64 1.86 830cA1 LEU 184 HG 0.25 0.07 -0.03 -0.04 1.64 1.88 830cA1 LEU 184 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 830cA1 LEU 184 HD23 0.17 0.01 0.02 -0.04 0.89 1.05 830cA1 LEU 185 H -0.02 0.12 0.24 -0.55 8.37 8.16 830cA1 LEU 185 HA -0.21 0.18 0.87 -0.75 4.35 4.43 830cA1 LEU 185 HB2 -0.08 0.04 0.08 -0.04 1.64 1.64 830cA1 LEU 185 HB3 -0.19 -0.07 0.04 -0.04 1.64 1.38 830cA1 LEU 185 HG -0.29 0.12 0.00 -0.04 1.64 1.44 830cA1 LEU 185 HD13 -0.68 -0.01 -0.01 -0.04 0.93 0.18 830cA1 LEU 185 HD23 -0.83 0.01 -0.19 -0.04 0.89 -0.17 830cA1 ALA 186 H 0.04 0.19 0.25 -0.55 8.40 8.33 830cA1 ALA 186 HA -0.10 0.08 0.53 -0.75 4.34 4.10 830cA1 ALA 186 HB3 -0.35 0.05 0.00 -0.04 1.41 1.07 830cA1 HIS 187 H -0.34 0.69 0.35 -0.55 8.41 8.57 830cA1 HIS 187 HA -0.11 0.10 0.51 -0.75 4.63 4.37 830cA1 HIS 187 HB2 -0.39 0.07 0.09 -0.04 3.26 2.99 830cA1 HIS 187 HB3 -0.10 0.07 0.01 -0.04 3.20 3.14 830cA1 HIS 187 HD2 -0.46 0.05 -0.36 -0.04 6.97 6.16 830cA1 HIS 187 HE1 -0.37 0.30 -0.10 -0.04 7.75 7.54 830cA1 ALA 188 H -0.19 0.22 0.18 -0.55 8.40 8.07 830cA1 ALA 188 HA -0.12 0.28 0.93 -0.75 4.34 4.67 830cA1 ALA 188 HB3 0.02 0.00 -0.04 -0.04 1.41 1.35 830cA1 PHE 189 H 0.19 0.69 0.14 -0.55 8.34 8.81 830cA1 PHE 189 HA -0.08 0.13 0.82 -0.75 4.62 4.74 830cA1 PHE 189 HB2 0.08 0.14 0.19 -0.04 3.15 3.52 830cA1 PHE 189 HB3 0.09 0.04 -0.03 -0.04 3.06 3.11 830cA1 PHE 189 HD2 0.03 0.11 -0.05 -0.04 7.28 7.33 830cA1 PHE 189 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.16 830cA1 PHE 189 HZ 0.03 -0.17 -0.10 -0.04 7.32 7.05 830cA1 PRO 190 HA -0.03 0.37 0.42 -0.51 4.44 4.69 830cA1 PRO 190 HB2 -0.12 0.07 0.02 -0.04 2.28 2.22 830cA1 PRO 190 HB3 -0.08 0.03 0.08 -0.04 2.02 2.00 830cA1 PRO 190 HG2 -0.03 0.02 -0.01 -0.04 2.03 1.97 830cA1 PRO 190 HG3 -0.06 -0.02 0.05 -0.04 2.03 1.96 830cA1 PRO 190 HD2 0.12 -0.02 0.20 -0.04 3.68 3.95 830cA1 PRO 190 HD3 -0.10 0.15 0.16 -0.04 3.65 3.82 830cA1 PRO 191 HA -1.20 0.05 0.29 -0.51 4.44 3.07 830cA1 PRO 191 HB2 -0.57 -0.09 -0.28 -0.04 2.28 1.30 830cA1 PRO 191 HB3 -1.67 -0.04 -0.28 -0.04 2.02 -0.01 830cA1 PRO 191 HG2 -0.32 0.12 -0.40 -0.04 2.03 1.39 830cA1 PRO 191 HG3 -0.62 0.26 -0.03 -0.04 2.03 1.60 830cA1 PRO 191 HD2 -0.21 0.05 -0.05 -0.04 3.68 3.43 830cA1 PRO 191 HD3 -0.11 0.20 -0.10 -0.04 3.65 3.60 830cA1 GLY 192 H -0.91 0.28 0.11 -0.55 8.43 7.37 830cA1 GLY 192 HA2 -0.26 -0.02 0.31 -0.51 4.01 3.53 830cA1 GLY 192 HA3 -0.25 0.14 0.56 -0.51 4.01 3.95 830cA1 PRO 193 HA -0.00 0.13 0.54 -0.51 4.44 4.60 830cA1 PRO 193 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.23 830cA1 PRO 193 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 830cA1 PRO 193 HG2 -0.18 -0.00 0.03 -0.04 2.03 1.84 830cA1 PRO 193 HG3 -0.08 0.04 0.07 -0.04 2.03 2.01 830cA1 PRO 193 HD2 -0.17 0.15 0.24 -0.04 3.68 3.86 830cA1 PRO 193 HD3 -0.09 0.13 0.18 -0.04 3.65 3.82 830cA1 ASN 194 H -0.03 0.11 0.17 -0.55 8.53 8.22 830cA1 ASN 194 HD21 0.06 -0.01 0.01 -0.04 7.03 7.05 830cA1 ASN 194 HD22 0.19 0.01 0.03 -0.04 7.74 7.92 830cA1 ASN 194 HA -0.02 0.01 0.39 -0.75 4.76 4.38 830cA1 ASN 194 HB2 -0.24 0.01 -0.36 -0.04 2.88 2.25 830cA1 ASN 194 HB3 -0.33 -0.34 0.31 -0.04 2.79 2.38 830cA1 TYR 195 H -0.55 0.09 0.23 -0.55 8.29 7.51 830cA1 TYR 195 HA -0.08 0.11 0.55 -0.75 4.56 4.38 830cA1 TYR 195 HB2 -0.90 -0.01 0.05 -0.04 3.06 2.16 830cA1 TYR 195 HB3 -0.28 -0.02 0.08 -0.04 2.98 2.71 830cA1 TYR 195 HD2 -0.64 -0.01 -0.07 -0.04 7.15 6.39 830cA1 TYR 195 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.72 830cA1 GLY 196 H -0.33 0.35 -0.47 -0.55 8.43 7.43 830cA1 GLY 196 HA2 0.03 0.03 0.29 -0.51 4.01 3.85 830cA1 GLY 196 HA3 -0.13 0.01 0.03 -0.51 4.01 3.40 830cA1 GLY 197 H 0.18 0.38 -0.15 -0.55 8.43 8.30 830cA1 GLY 197 HA2 0.38 0.10 0.41 -0.51 4.01 4.38 830cA1 GLY 197 HA3 0.66 0.11 0.59 -0.51 4.01 4.86 830cA1 ASP 198 H 0.24 0.54 -0.40 -0.55 8.40 8.23 830cA1 ASP 198 HA 0.19 -0.06 0.49 -0.75 4.63 4.50 830cA1 ASP 198 HB2 0.22 0.03 0.15 -0.04 2.71 3.07 830cA1 ASP 198 HB3 0.24 -0.01 0.07 -0.04 2.70 2.96 830cA1 ALA 199 H 0.15 0.53 0.29 -0.55 8.40 8.83 830cA1 ALA 199 HA -0.11 0.22 1.13 -0.75 4.34 4.83 830cA1 ALA 199 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.40 830cA1 HIS 200 H -0.31 0.83 0.39 -0.55 8.41 8.77 830cA1 HIS 200 HA -0.08 0.23 1.04 -0.75 4.63 5.07 830cA1 HIS 200 HB2 -0.49 -0.01 0.03 -0.04 3.26 2.75 830cA1 HIS 200 HB3 -0.09 -0.04 -0.10 -0.04 3.20 2.93 830cA1 HIS 200 HD2 0.11 0.14 -0.44 -0.04 6.97 6.74 830cA1 HIS 200 HE1 0.38 -0.03 -0.21 -0.04 7.75 7.85 830cA1 PHE 201 H -0.01 0.61 0.40 -0.55 8.34 8.78 830cA1 PHE 201 HA -0.21 0.17 1.03 -0.75 4.62 4.85 830cA1 PHE 201 HB2 -1.06 -0.04 0.07 -0.04 3.15 2.08 830cA1 PHE 201 HB3 -0.79 0.02 -0.00 -0.04 3.06 2.24 830cA1 PHE 201 HD2 -0.74 0.08 -0.12 -0.04 7.28 6.46 830cA1 PHE 201 HE2 -0.35 0.01 -0.26 -0.04 7.38 6.74 830cA1 PHE 201 HZ -0.57 0.03 -0.11 -0.04 7.32 6.62 830cA1 ASP 202 H -0.16 0.74 0.29 -0.55 8.40 8.72 830cA1 ASP 202 HA -0.73 0.19 0.62 -0.75 4.63 3.96 830cA1 ASP 202 HB2 -1.29 0.04 -0.08 -0.04 2.71 1.33 830cA1 ASP 202 HB3 -0.25 0.03 0.25 -0.04 2.70 2.69 830cA1 ASP 203 H 0.11 0.73 0.33 -0.55 8.40 9.01 830cA1 ASP 203 HA 0.51 0.15 0.61 -0.75 4.63 5.15 830cA1 ASP 203 HB2 0.26 -0.00 -0.05 -0.04 2.71 2.87 830cA1 ASP 203 HB3 0.16 0.00 -0.02 -0.04 2.70 2.80 830cA1 ASP 204 H 0.02 0.04 -0.58 -0.55 8.40 7.34 830cA1 ASP 204 HA 0.01 0.18 0.78 -0.75 4.63 4.85 830cA1 ASP 204 HB2 0.00 -0.02 -0.10 -0.04 2.71 2.56 830cA1 ASP 204 HB3 -0.01 0.00 -0.15 -0.04 2.70 2.50 830cA1 GLU 205 H -0.09 0.31 -0.14 -0.55 8.60 8.13 830cA1 GLU 205 HA -0.24 0.05 0.68 -0.75 4.29 4.02 830cA1 GLU 205 HB2 -1.29 0.06 0.00 -0.04 2.09 0.82 830cA1 GLU 205 HB3 -0.73 -0.07 0.07 -0.04 1.99 1.22 830cA1 GLU 205 HG2 -0.22 -0.00 0.11 -0.04 2.34 2.19 830cA1 GLU 205 HG3 -0.48 0.00 0.12 -0.04 2.34 1.94 830cA1 THR 206 H -0.31 0.13 0.09 -0.55 8.28 7.64 830cA1 THR 206 HA -0.17 0.17 0.83 -0.75 4.39 4.47 830cA1 THR 206 HB -0.12 0.08 0.03 -0.04 4.32 4.27 830cA1 THR 206 HG23 -0.18 -0.04 0.16 -0.04 1.22 1.12 830cA1 TRP 207 H -0.04 0.20 0.06 -0.55 7.97 7.65 830cA1 TRP 207 HE1 0.16 0.26 -0.18 -0.04 10.20 10.39 830cA1 TRP 207 HA 0.05 0.30 0.78 -0.75 4.62 4.99 830cA1 TRP 207 HB2 -0.03 -0.09 0.05 -0.04 3.23 3.12 830cA1 TRP 207 HB3 0.01 -0.02 -0.03 -0.04 3.23 3.16 830cA1 TRP 207 HD1 0.02 -0.05 -0.01 -0.04 7.22 7.13 830cA1 TRP 207 HE3 0.08 0.09 -0.14 -0.04 7.59 7.59 830cA1 TRP 207 HZ2 -0.04 0.10 0.14 -0.04 7.44 7.60 830cA1 TRP 207 HZ3 0.06 -0.02 -0.18 -0.04 7.13 6.94 830cA1 TRP 207 HH2 -0.04 0.00 -0.10 -0.04 7.19 7.01 830cA1 THR 208 H 0.27 0.64 0.32 -0.55 8.28 8.96 830cA1 THR 208 HA 0.08 0.24 0.89 -0.75 4.39 4.85 830cA1 THR 208 HB 0.02 -0.19 0.03 -0.04 4.32 4.14 830cA1 THR 208 HG23 -0.02 0.01 -0.52 -0.04 1.22 0.64 830cA1 SER 209 H 0.04 0.20 0.12 -0.55 8.46 8.28 830cA1 SER 209 HA 0.08 0.11 0.85 -0.75 4.49 4.78 830cA1 SER 209 HB2 0.02 0.06 0.20 -0.04 3.95 4.19 830cA1 SER 209 HB3 0.02 -0.02 0.04 -0.04 3.93 3.92 830cA1 SER 210 H 0.05 0.04 -0.24 -0.55 8.46 7.77 830cA1 SER 210 HA 0.09 0.28 0.80 -0.75 4.49 4.91 830cA1 SER 210 HB2 -0.02 0.02 0.17 -0.04 3.95 4.08 830cA1 SER 210 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 830cA1 SER 211 H -0.16 0.15 0.11 -0.55 8.46 8.01 830cA1 SER 211 HA -1.07 0.16 0.64 -0.75 4.49 3.47 830cA1 SER 211 HB2 -0.72 0.05 0.09 -0.04 3.95 3.33 830cA1 SER 211 HB3 -0.67 0.02 0.05 -0.04 3.93 3.29 830cA1 LYS 212 H -0.14 -0.11 -0.24 -0.55 8.42 7.37 830cA1 LYS 212 HA -0.16 0.13 0.51 -0.75 4.32 4.06 830cA1 LYS 212 HB2 -0.08 -0.00 -0.13 -0.04 1.87 1.61 830cA1 LYS 212 HB3 -0.10 0.03 0.06 -0.04 1.79 1.74 830cA1 LYS 212 HG2 -0.07 -0.12 0.01 -0.04 1.46 1.24 830cA1 LYS 212 HG3 -0.06 0.06 -0.01 -0.04 1.46 1.41 830cA1 LYS 212 HD2 -0.12 -0.05 -0.18 -0.04 1.69 1.30 830cA1 LYS 212 HD3 -0.07 0.00 -0.02 -0.04 1.68 1.55 830cA1 LYS 212 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 830cA1 LYS 212 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 830cA1 GLY 213 H -0.19 0.06 0.10 -0.55 8.43 7.85 830cA1 GLY 213 HA2 -0.36 -0.02 0.35 -0.51 4.01 3.47 830cA1 GLY 213 HA3 -0.22 0.11 0.32 -0.51 4.01 3.70 830cA1 TYR 214 H -0.21 0.69 0.35 -0.55 8.29 8.57 830cA1 TYR 214 HA -0.34 0.17 0.93 -0.75 4.56 4.56 830cA1 TYR 214 HB2 -0.82 -0.02 0.05 -0.04 3.06 2.24 830cA1 TYR 214 HB3 -0.27 0.01 -0.07 -0.04 2.98 2.61 830cA1 TYR 214 HD2 -1.19 -0.05 -0.02 -0.04 7.15 5.84 830cA1 TYR 214 HE2 -0.35 -0.02 -0.02 -0.04 6.85 6.42 830cA1 ASN 215 H 0.35 0.20 0.08 -0.55 8.53 8.61 830cA1 ASN 215 HD21 0.26 0.03 -0.18 -0.04 7.03 7.09 830cA1 ASN 215 HD22 0.34 0.47 -0.16 -0.04 7.74 8.36 830cA1 ASN 215 HA 0.25 0.18 0.54 -0.75 4.76 4.99 830cA1 ASN 215 HB2 0.49 0.22 0.12 -0.04 2.88 3.67 830cA1 ASN 215 HB3 0.48 -0.09 0.18 -0.04 2.79 3.32 830cA1 LEU 216 H 0.25 0.65 0.41 -0.55 8.37 9.14 830cA1 LEU 216 HA 0.16 0.07 0.33 -0.75 4.35 4.16 830cA1 LEU 216 HB2 0.07 0.01 0.08 -0.04 1.64 1.75 830cA1 LEU 216 HB3 -0.06 -0.02 0.07 -0.04 1.64 1.59 830cA1 LEU 216 HG -0.47 0.01 -0.22 -0.04 1.64 0.92 830cA1 LEU 216 HD13 -0.89 0.00 -0.04 -0.04 0.93 -0.04 830cA1 LEU 216 HD23 -0.57 0.00 -0.06 -0.04 0.89 0.22 830cA1 PHE 217 H 0.18 0.14 -0.07 -0.55 8.34 8.04 830cA1 PHE 217 HA -0.09 0.14 0.36 -0.75 4.62 4.28 830cA1 PHE 217 HB2 -0.07 0.02 0.13 -0.04 3.15 3.19 830cA1 PHE 217 HB3 -0.05 -0.05 0.08 -0.04 3.06 3.00 830cA1 PHE 217 HD2 -0.15 0.02 -0.04 -0.04 7.28 7.07 830cA1 PHE 217 HE2 -0.52 0.08 -0.33 -0.04 7.38 6.57 830cA1 PHE 217 HZ -0.51 0.06 -0.12 -0.04 7.32 6.71 830cA1 LEU 218 H 0.05 0.07 -0.29 -0.55 8.37 7.66 830cA1 LEU 218 HA -0.72 0.10 0.40 -0.75 4.35 3.37 830cA1 LEU 218 HB2 0.23 0.05 0.13 -0.04 1.64 2.00 830cA1 LEU 218 HB3 -0.04 0.10 0.03 -0.04 1.64 1.69 830cA1 LEU 218 HG 0.06 -0.08 0.04 -0.04 1.64 1.61 830cA1 LEU 218 HD13 -0.04 0.02 0.16 -0.04 0.93 1.02 830cA1 LEU 218 HD23 -0.48 0.03 0.00 -0.04 0.89 0.40 830cA1 VAL 219 H 0.18 0.43 -0.10 -0.55 8.24 8.20 830cA1 VAL 219 HA 0.15 0.09 0.40 -0.75 4.13 4.02 830cA1 VAL 219 HB 0.32 0.03 0.02 -0.04 2.12 2.45 830cA1 VAL 219 HG13 0.28 0.00 -0.16 -0.04 0.97 1.05 830cA1 VAL 219 HG23 0.42 0.03 -0.05 -0.04 0.95 1.31 830cA1 ALA 220 H -0.06 0.57 -0.26 -0.55 8.40 8.10 830cA1 ALA 220 HA -0.17 0.00 0.30 -0.75 4.34 3.71 830cA1 ALA 220 HB3 -0.29 0.01 -0.01 -0.04 1.41 1.08 830cA1 ALA 221 H -0.37 0.55 -0.16 -0.55 8.40 7.88 830cA1 ALA 221 HA -0.00 0.08 0.37 -0.75 4.34 4.04 830cA1 ALA 221 HB3 -0.47 0.02 0.12 -0.04 1.41 1.04 830cA1 HIS 222 H 0.02 0.43 -0.29 -0.55 8.41 8.03 830cA1 HIS 222 HA 0.12 0.01 0.28 -0.75 4.63 4.28 830cA1 HIS 222 HB2 0.05 0.08 0.07 -0.04 3.26 3.42 830cA1 HIS 222 HB3 0.01 0.06 0.13 -0.04 3.20 3.36 830cA1 HIS 222 HD2 0.07 -0.05 -0.33 -0.04 6.97 6.62 830cA1 HIS 222 HE1 0.32 0.03 -0.47 -0.04 7.75 7.59 830cA1 GLU 223 H -0.01 0.60 -0.10 -0.55 8.60 8.55 830cA1 GLU 223 HA 0.06 0.03 0.35 -0.75 4.29 3.97 830cA1 GLU 223 HB2 -0.32 0.05 0.06 -0.04 2.09 1.84 830cA1 GLU 223 HB3 -0.18 -0.03 -0.11 -0.04 1.99 1.63 830cA1 GLU 223 HG2 -0.04 0.23 -0.06 -0.04 2.34 2.43 830cA1 GLU 223 HG3 -0.55 -0.06 -0.17 -0.04 2.34 1.51 830cA1 PHE 224 H -0.30 0.73 -0.24 -0.55 8.34 7.98 830cA1 PHE 224 HA -0.12 0.02 0.32 -0.75 4.62 4.09 830cA1 PHE 224 HB2 -0.03 0.13 -0.00 -0.04 3.15 3.21 830cA1 PHE 224 HB3 -0.27 -0.04 -0.04 -0.04 3.06 2.67 830cA1 PHE 224 HD2 -0.50 0.01 -0.30 -0.04 7.28 6.45 830cA1 PHE 224 HE2 -0.51 -0.03 -0.10 -0.04 7.38 6.71 830cA1 PHE 224 HZ -0.99 -0.09 -0.10 -0.04 7.32 6.10 830cA1 GLY 225 H -0.08 0.36 -0.50 -0.55 8.43 7.67 830cA1 GLY 225 HA2 -1.28 0.01 0.39 -0.51 4.01 2.61 830cA1 GLY 225 HA3 -0.48 0.04 0.26 -0.51 4.01 3.33 830cA1 HIS 226 H -0.30 0.32 -0.32 -0.55 8.41 7.55 830cA1 HIS 226 HA -0.18 0.35 0.42 -0.75 4.63 4.47 830cA1 HIS 226 HB2 -0.11 0.18 0.12 -0.04 3.26 3.40 830cA1 HIS 226 HB3 -0.14 -0.01 -0.16 -0.04 3.20 2.84 830cA1 HIS 226 HD2 -0.06 -0.12 -0.04 -0.04 6.97 6.70 830cA1 HIS 226 HE1 -0.93 -0.14 -0.16 -0.04 7.75 6.47 830cA1 SER 227 H 0.09 0.41 -0.13 -0.55 8.46 8.28 830cA1 SER 227 HA 0.18 0.24 0.33 -0.75 4.49 4.48 830cA1 SER 227 HB2 0.19 0.01 0.06 -0.04 3.95 4.17 830cA1 SER 227 HB3 0.31 -0.01 0.08 -0.04 3.93 4.27 830cA1 LEU 228 H -0.01 0.35 -0.59 -0.55 8.37 7.58 830cA1 LEU 228 HA 0.47 0.05 0.73 -0.75 4.35 4.85 830cA1 LEU 228 HB2 -0.24 0.09 0.09 -0.04 1.64 1.54 830cA1 LEU 228 HB3 0.17 -0.06 0.11 -0.04 1.64 1.81 830cA1 LEU 228 HG -0.00 0.14 -0.06 -0.04 1.64 1.68 830cA1 LEU 228 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.45 830cA1 LEU 228 HD23 0.29 -0.01 -0.07 -0.04 0.89 1.06 830cA1 GLY 229 H -0.01 0.42 -0.19 -0.55 8.43 8.10 830cA1 GLY 229 HA2 -0.08 -0.04 0.32 -0.51 4.01 3.70 830cA1 GLY 229 HA3 -0.04 0.27 1.05 -0.51 4.01 4.78 830cA1 LEU 230 H -0.12 0.54 0.13 -0.55 8.37 8.38 830cA1 LEU 230 HA -0.05 0.08 0.79 -0.75 4.35 4.41 830cA1 LEU 230 HB2 -0.24 -0.02 -0.07 -0.04 1.64 1.28 830cA1 LEU 230 HB3 -0.07 0.03 -0.03 -0.04 1.64 1.52 830cA1 LEU 230 HG -0.16 0.08 -0.13 -0.04 1.64 1.39 830cA1 LEU 230 HD13 -0.09 -0.04 -0.02 -0.04 0.93 0.75 830cA1 LEU 230 HD23 0.01 -0.00 -0.27 -0.04 0.89 0.58 830cA1 ASP 231 H -0.03 0.09 0.10 -0.55 8.40 8.02 830cA1 ASP 231 HA -0.05 0.17 0.72 -0.75 4.63 4.72 830cA1 ASP 231 HB2 -0.05 0.05 0.06 -0.04 2.71 2.72 830cA1 ASP 231 HB3 -0.02 0.07 0.06 -0.04 2.70 2.77 830cA1 HIS 232 H -0.10 0.05 0.13 -0.55 8.41 7.94 830cA1 HIS 232 HA 0.11 0.30 0.54 -0.75 4.63 4.83 830cA1 HIS 232 HB2 0.05 -0.09 0.12 -0.04 3.26 3.30 830cA1 HIS 232 HB3 0.06 0.10 0.14 -0.04 3.20 3.46 830cA1 HIS 232 HD2 0.35 0.21 -0.16 -0.04 6.97 7.33 830cA1 HIS 232 HE1 0.02 -0.02 0.03 -0.04 7.75 7.72 830cA1 SER 233 H 0.26 0.45 -0.00 -0.55 8.46 8.62 830cA1 SER 233 HA 0.13 0.17 0.75 -0.75 4.49 4.79 830cA1 SER 233 HB2 0.14 0.08 -0.03 -0.04 3.95 4.09 830cA1 SER 233 HB3 0.21 0.01 -0.17 -0.04 3.93 3.94 830cA1 LYS 234 H 0.13 0.11 0.13 -0.55 8.42 8.23 830cA1 LYS 234 HA 0.24 0.22 0.66 -0.75 4.32 4.69 830cA1 LYS 234 HB2 0.11 0.03 0.09 -0.04 1.87 2.05 830cA1 LYS 234 HB3 0.10 0.04 0.04 -0.04 1.79 1.93 830cA1 LYS 234 HG2 0.07 -0.05 0.02 -0.04 1.46 1.45 830cA1 LYS 234 HG3 0.07 -0.01 -0.35 -0.04 1.46 1.13 830cA1 LYS 234 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 830cA1 LYS 234 HD3 0.05 0.03 -0.00 -0.04 1.68 1.72 830cA1 LYS 234 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 830cA1 LYS 234 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 830cA1 ASP 235 H 0.12 -0.04 -0.06 -0.55 8.40 7.87 830cA1 ASP 235 HA -0.04 0.18 0.55 -0.75 4.63 4.57 830cA1 ASP 235 HB2 0.02 0.06 0.10 -0.04 2.71 2.85 830cA1 ASP 235 HB3 0.04 -0.06 0.13 -0.04 2.70 2.77 830cA1 PRO 236 HA -2.45 0.14 0.38 -0.51 4.44 1.99 830cA1 PRO 236 HB2 -0.39 0.04 0.01 -0.04 2.28 1.90 830cA1 PRO 236 HB3 -0.55 0.06 0.12 -0.04 2.02 1.62 830cA1 PRO 236 HG2 -0.20 -0.04 0.07 -0.04 2.03 1.82 830cA1 PRO 236 HG3 -0.15 0.05 0.09 -0.04 2.03 1.98 830cA1 PRO 236 HD2 -0.12 -0.02 0.29 -0.04 3.68 3.79 830cA1 PRO 236 HD3 -0.15 0.34 0.31 -0.04 3.65 4.11 830cA1 GLY 237 H -0.20 -0.02 -0.43 -0.55 8.43 7.24 830cA1 GLY 237 HA2 -0.12 0.24 0.68 -0.51 4.01 4.29 830cA1 GLY 237 HA3 -0.10 -0.05 0.26 -0.51 4.01 3.61 830cA1 ALA 238 H -0.07 0.41 -0.30 -0.55 8.40 7.90 830cA1 ALA 238 HA 0.03 0.02 0.65 -0.75 4.34 4.28 830cA1 ALA 238 HB3 0.11 0.00 0.03 -0.04 1.41 1.51 830cA1 LEU 239 H 0.09 0.07 0.20 -0.55 8.37 8.18 830cA1 LEU 239 HA 0.18 0.16 0.45 -0.75 4.35 4.38 830cA1 LEU 239 HB2 0.14 0.01 0.12 -0.04 1.64 1.87 830cA1 LEU 239 HB3 0.16 -0.06 0.09 -0.04 1.64 1.79 830cA1 LEU 239 HG 0.25 0.04 -0.26 -0.04 1.64 1.64 830cA1 LEU 239 HD13 0.13 0.02 0.04 -0.04 0.93 1.08 830cA1 LEU 239 HD23 0.07 -0.01 -0.19 -0.04 0.89 0.72 830cA1 MET 240 H 0.21 -0.08 -0.20 -0.55 8.47 7.85 830cA1 MET 240 HA 0.19 0.24 0.48 -0.75 4.52 4.68 830cA1 MET 240 HB2 0.16 -0.14 -0.02 -0.04 2.15 2.11 830cA1 MET 240 HB3 0.08 0.16 0.08 -0.04 2.03 2.32 830cA1 MET 240 HG2 0.26 -0.15 -0.04 -0.04 2.63 2.65 830cA1 MET 240 HG3 0.03 0.09 -0.07 -0.04 2.56 2.57 830cA1 MET 240 HE3 -0.89 0.04 -0.21 -0.04 2.10 1.00 830cA1 PHE 241 H 0.36 0.33 -0.83 -0.55 8.34 7.64 830cA1 PHE 241 HA 0.11 0.14 0.45 -0.75 4.62 4.56 830cA1 PHE 241 HB2 0.07 0.03 0.03 -0.04 3.15 3.23 830cA1 PHE 241 HB3 0.06 0.08 0.04 -0.04 3.06 3.19 830cA1 PHE 241 HD2 0.03 0.07 -0.22 -0.04 7.28 7.12 830cA1 PHE 241 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 830cA1 PHE 241 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 830cA1 PRO 242 HA -0.25 0.14 0.35 -0.51 4.44 4.16 830cA1 PRO 242 HB2 -0.48 -0.03 0.16 -0.04 2.28 1.89 830cA1 PRO 242 HB3 -1.34 0.02 0.11 -0.04 2.02 0.77 830cA1 PRO 242 HG2 -0.64 0.00 -0.02 -0.04 2.03 1.33 830cA1 PRO 242 HG3 -0.40 0.00 0.06 -0.04 2.03 1.65 830cA1 PRO 242 HD2 -0.88 0.10 0.19 -0.04 3.68 3.05 830cA1 PRO 242 HD3 -0.15 0.15 0.26 -0.04 3.65 3.87 830cA1 ILE 243 H -0.13 0.34 -0.65 -0.55 8.25 7.25 830cA1 ILE 243 HA -0.05 0.11 0.95 -0.75 4.18 4.43 830cA1 ILE 243 HB 0.12 0.01 -0.03 -0.04 1.89 1.94 830cA1 ILE 243 HG12 -0.10 0.04 -0.11 -0.04 1.49 1.28 830cA1 ILE 243 HG13 -0.37 -0.09 -0.52 -0.04 1.21 0.18 830cA1 ILE 243 HG23 0.09 0.03 -0.06 -0.04 0.93 0.95 830cA1 ILE 243 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 830cA1 TYR 244 H 0.16 0.09 0.10 -0.55 8.29 8.09 830cA1 TYR 244 HA 0.06 0.11 0.52 -0.75 4.56 4.50 830cA1 TYR 244 HB2 0.07 0.01 0.07 -0.04 3.06 3.16 830cA1 TYR 244 HB3 0.19 -0.02 0.10 -0.04 2.98 3.20 830cA1 TYR 244 HD2 0.16 0.02 -0.13 -0.04 7.15 7.16 830cA1 TYR 244 HE2 0.14 0.01 -0.03 -0.04 6.85 6.92 830cA1 THR 245 H -0.48 0.29 0.19 -0.55 8.28 7.73 830cA1 THR 245 HA -0.14 0.09 0.68 -0.75 4.39 4.26 830cA1 THR 245 HB -0.06 0.02 0.03 -0.04 4.32 4.27 830cA1 THR 245 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.04 830cA1 TYR 246 H -0.04 0.17 0.12 -0.55 8.29 7.99 830cA1 TYR 246 HA -0.19 0.07 0.94 -0.75 4.56 4.63 830cA1 TYR 246 HB2 0.06 0.03 0.09 -0.04 3.06 3.20 830cA1 TYR 246 HB3 0.00 0.03 0.13 -0.04 2.98 3.10 830cA1 TYR 246 HD2 0.09 -0.01 -0.05 -0.04 7.15 7.14 830cA1 TYR 246 HE2 0.06 0.03 -0.13 -0.04 6.85 6.77 830cA1 THR 247 H -0.62 0.08 0.09 -0.55 8.28 7.28 830cA1 THR 247 HA -0.22 0.21 0.56 -0.75 4.39 4.19 830cA1 THR 247 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 830cA1 THR 247 HG23 0.03 0.01 0.13 -0.04 1.22 1.35 830cA1 PHE 252 HA -0.03 -0.08 0.26 -0.75 4.62 4.02 830cA1 PHE 252 HB2 0.02 -0.10 0.18 -0.04 3.15 3.20 830cA1 PHE 252 HB3 0.05 -0.01 0.05 -0.04 3.06 3.11 830cA1 PHE 252 HD2 0.05 -0.02 -0.14 -0.04 7.28 7.13 830cA1 PHE 252 HE2 -0.07 0.03 -0.09 -0.04 7.38 7.22 830cA1 PHE 252 HZ -0.21 0.01 -0.09 -0.04 7.32 7.00 830cA1 MET 253 H -0.63 0.22 0.07 -0.55 8.47 7.59 830cA1 MET 253 HA -0.27 0.14 0.78 -0.75 4.52 4.42 830cA1 LEU 254 H -0.31 0.18 0.08 -0.55 8.37 7.78 830cA1 LEU 254 HA -0.43 0.03 0.40 -0.75 4.35 3.59 830cA1 LEU 254 HB2 -0.19 0.04 0.16 -0.04 1.64 1.60 830cA1 LEU 254 HB3 -0.16 -0.00 0.01 -0.04 1.64 1.44 830cA1 LEU 254 HG -0.48 0.01 -0.03 -0.04 1.64 1.10 830cA1 LEU 254 HD13 -0.30 0.03 -0.11 -0.04 0.93 0.50 830cA1 LEU 254 HD23 -0.42 -0.02 -0.01 -0.04 0.89 0.40 830cA1 PRO 255 HA -0.11 0.13 0.50 -0.51 4.44 4.44 830cA1 PRO 255 HB2 -0.02 -0.30 0.11 -0.04 2.28 2.04 830cA1 PRO 255 HB3 -0.06 0.05 0.09 -0.04 2.02 2.07 830cA1 PRO 255 HG2 -0.04 0.05 0.26 -0.04 2.03 2.25 830cA1 PRO 255 HG3 -0.14 0.18 0.18 -0.04 2.03 2.20 830cA1 PRO 255 HD2 -0.10 -0.08 0.28 -0.04 3.68 3.74 830cA1 PRO 255 HD3 -0.35 0.25 0.28 -0.04 3.65 3.79 830cA1 ASP 256 H -0.04 0.18 0.18 -0.55 8.40 8.18 830cA1 ASP 256 HA -0.01 0.18 0.33 -0.75 4.63 4.39 830cA1 ASP 256 HB2 -0.02 0.08 0.14 -0.04 2.71 2.87 830cA1 ASP 256 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.72 830cA1 ASP 257 H 0.01 0.07 -0.18 -0.55 8.40 7.75 830cA1 ASP 257 HA 0.04 0.13 0.37 -0.75 4.63 4.41 830cA1 ASP 257 HB2 0.03 0.02 0.09 -0.04 2.71 2.80 830cA1 ASP 257 HB3 0.05 -0.07 0.05 -0.04 2.70 2.69 830cA1 ASP 258 H 0.06 0.09 -0.27 -0.55 8.40 7.74 830cA1 ASP 258 HA 0.20 0.08 0.43 -0.75 4.63 4.59 830cA1 ASP 258 HB2 0.04 0.18 0.03 -0.04 2.71 2.93 830cA1 ASP 258 HB3 0.36 0.10 0.01 -0.04 2.70 3.13 830cA1 VAL 259 H 0.06 0.38 -0.19 -0.55 8.24 7.95 830cA1 VAL 259 HA 0.15 0.12 0.43 -0.75 4.13 4.08 830cA1 VAL 259 HB 0.04 -0.00 0.14 -0.04 2.12 2.25 830cA1 VAL 259 HG13 0.06 0.02 -0.09 -0.04 0.97 0.92 830cA1 VAL 259 HG23 -0.00 0.05 -0.08 -0.04 0.95 0.87 830cA1 GLN 260 H 0.07 0.61 -0.12 -0.55 8.47 8.48 830cA1 GLN 260 HE21 0.03 0.02 -0.03 -0.04 6.97 6.94 830cA1 GLN 260 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 830cA1 GLN 260 HA 0.06 0.05 0.33 -0.75 4.36 4.05 830cA1 GLN 260 HB2 0.05 0.07 0.15 -0.04 2.15 2.39 830cA1 GLN 260 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 830cA1 GLN 260 HG2 0.04 0.21 0.06 -0.04 2.40 2.67 830cA1 GLN 260 HG3 0.03 -0.09 -0.01 -0.04 2.39 2.27 830cA1 GLY 261 H 0.11 0.38 -0.24 -0.55 8.43 8.14 830cA1 GLY 261 HA2 0.06 0.02 0.38 -0.51 4.01 3.95 830cA1 GLY 261 HA3 0.09 0.02 0.31 -0.51 4.01 3.92 830cA1 ILE 262 H 0.22 0.60 -0.03 -0.55 8.25 8.49 830cA1 ILE 262 HA 0.14 0.08 0.43 -0.75 4.18 4.07 830cA1 ILE 262 HB 0.42 -0.03 0.11 -0.04 1.89 2.34 830cA1 ILE 262 HG12 0.42 -0.01 -0.02 -0.04 1.49 1.83 830cA1 ILE 262 HG13 0.41 -0.00 -0.00 -0.04 1.21 1.58 830cA1 ILE 262 HG23 0.41 0.05 0.01 -0.04 0.93 1.35 830cA1 ILE 262 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 830cA1 GLN 263 H 0.15 0.54 -0.22 -0.55 8.47 8.39 830cA1 GLN 263 HE21 0.06 -0.16 0.03 -0.04 6.97 6.87 830cA1 GLN 263 HE22 0.10 0.70 0.20 -0.04 7.69 8.65 830cA1 GLN 263 HA 0.15 0.16 0.42 -0.75 4.36 4.33 830cA1 GLN 263 HB2 0.09 0.04 0.06 -0.04 2.15 2.29 830cA1 GLN 263 HB3 0.08 -0.13 -0.06 -0.04 2.02 1.87 830cA1 GLN 263 HG2 0.13 0.28 -0.10 -0.04 2.40 2.67 830cA1 GLN 263 HG3 0.14 0.06 0.07 -0.04 2.39 2.62 830cA1 SER 264 H 0.06 0.39 -0.35 -0.55 8.46 8.02 830cA1 SER 264 HA 0.01 -0.02 0.41 -0.75 4.49 4.14 830cA1 SER 264 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.89 830cA1 SER 264 HB3 0.02 0.08 0.15 -0.04 3.93 4.14 830cA1 LEU 265 H -0.03 0.26 -0.43 -0.55 8.37 7.63 830cA1 LEU 265 HA -0.21 0.08 0.72 -0.75 4.35 4.19 830cA1 LEU 265 HB2 -0.33 0.12 0.17 -0.04 1.64 1.56 830cA1 LEU 265 HB3 -0.86 -0.02 0.03 -0.04 1.64 0.75 830cA1 LEU 265 HG -0.10 -0.00 -0.03 -0.04 1.64 1.46 830cA1 LEU 265 HD13 -0.09 0.05 -0.07 -0.04 0.93 0.78 830cA1 LEU 265 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 830cA1 TYR 266 H 0.04 0.45 0.13 -0.55 8.29 8.37 830cA1 TYR 266 HA 0.05 0.20 1.03 -0.75 4.56 5.08 830cA1 TYR 266 HB2 0.09 0.11 0.06 -0.04 3.06 3.27 830cA1 TYR 266 HB3 0.07 -0.11 0.11 -0.04 2.98 3.01 830cA1 TYR 266 HD2 0.08 0.04 0.01 -0.04 7.15 7.25 830cA1 TYR 266 HE2 0.12 0.11 0.09 -0.04 6.85 7.13 830cA1 GLY 267 H 0.10 0.37 0.11 -0.55 8.43 8.47 830cA1 GLY 267 HA2 0.07 0.06 0.41 -0.51 4.01 4.03 830cA1 GLY 267 HA3 0.08 0.05 0.69 -0.51 4.01 4.33 830cA1 PRO 268 HA 0.09 0.40 0.58 -0.51 4.44 5.00 830cA1 PRO 268 HB2 0.05 0.00 -0.13 -0.04 2.28 2.16 830cA1 PRO 268 HB3 0.06 -0.07 0.05 -0.04 2.02 2.01 830cA1 PRO 268 HG2 0.05 0.17 0.02 -0.04 2.03 2.23 830cA1 PRO 268 HG3 0.04 -0.03 0.04 -0.04 2.03 2.04 830cA1 PRO 268 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 830cA1 PRO 268 HD3 0.05 0.08 0.16 -0.04 3.65 3.90 830cA1 GLY 269 H 0.06 0.03 -0.21 -0.55 8.43 7.77 830cA1 GLY 269 HA2 0.04 -0.04 0.16 -0.51 4.01 3.66 830cA1 GLY 269 HA3 0.05 0.21 0.01 -0.51 4.01 3.78 830cA1 ASP 270 H 0.04 0.16 0.07 -0.55 8.40 8.12 830cA1 ASP 270 HA 0.03 -0.04 0.42 -0.75 4.63 4.28 830cA1 ASP 270 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 830cA1 ASP 270 HB3 0.03 0.07 0.11 -0.04 2.70 2.86 830cA1 GLU 271 H 0.02 0.06 0.08 -0.55 8.60 8.22 830cA1 GLU 271 HA 0.02 -0.04 0.16 -0.75 4.29 3.68 830cA1 GLU 271 HB2 0.03 0.39 0.28 -0.04 2.09 2.75 830cA1 GLU 271 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 830cA1 GLU 271 HG2 0.02 -0.06 -0.06 -0.04 2.34 2.20 830cA1 GLU 271 HG3 0.02 -0.12 -0.45 -0.04 2.34 1.75