============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 1 0.900 -4.367 19.623 94.372 -99.200 -91.000 TYR 12 0.840 14.909 12.812 80.246 -99.200 -91.000 HIS 21 0.900 9.872 18.568 81.572 -99.200 -91.000 PHE 33 1.000 10.896 27.958 88.467 -99.200 -91.000 HIS 42 0.900 23.806 9.296 86.029 -99.200 -91.000 TYR 43 0.840 18.061 12.647 84.668 -99.200 -91.000 TYR 49 0.840 16.673 28.772 94.404 -99.200 -91.000 PHE 51 1.000 10.912 36.026 91.101 -99.200 -91.000 TYR 78 0.840 3.368 25.696 94.487 -99.200 -91.000 PHE 91 1.000 11.358 28.868 96.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m1sA1 HIS 98 HA 0.04 -0.08 0.22 -0.75 4.63 4.05 1m1sA1 HIS 98 HB2 0.02 -0.03 0.05 -0.04 3.26 3.25 1m1sA1 HIS 98 HB3 0.01 0.00 -0.03 -0.04 3.20 3.14 1m1sA1 HIS 98 HD2 0.02 0.06 -0.18 -0.04 6.97 6.84 1m1sA1 HIS 98 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 1m1sA1 SER 99 H -0.41 0.04 0.04 -0.55 8.46 7.58 1m1sA1 SER 99 HA 0.10 -0.03 0.18 -0.75 4.49 3.98 1m1sA1 SER 99 HB2 0.17 0.02 -0.17 -0.04 3.95 3.93 1m1sA1 SER 99 HB3 0.02 0.34 0.16 -0.04 3.93 4.40 1m1sA1 ILE 101 HA -0.15 0.21 0.33 -0.75 4.18 3.82 1m1sA1 ILE 101 HB -0.18 0.02 -0.10 -0.04 1.89 1.59 1m1sA1 ILE 101 HG12 -0.20 -0.05 -0.23 -0.04 1.49 0.96 1m1sA1 ILE 101 HG13 -0.08 -0.00 -0.54 -0.04 1.21 0.54 1m1sA1 ILE 101 HG23 -0.66 -0.02 -0.01 -0.04 0.93 0.20 1m1sA1 ILE 101 HD13 0.00 -0.00 -0.24 -0.04 0.88 0.60 1m1sA1 ASN 102 H -0.07 0.41 0.25 -0.55 8.53 8.57 1m1sA1 ASN 102 HA -0.02 0.11 0.75 -0.75 4.76 4.85 1m1sA1 ASN 102 HB2 -0.03 -0.01 0.06 -0.04 2.88 2.86 1m1sA1 ASN 102 HB3 -0.01 -0.01 -0.00 -0.04 2.79 2.72 1m1sA1 ASN 102 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.90 1m1sA1 ASN 102 HD22 -0.02 -0.01 -0.10 -0.04 7.74 7.57 1m1sA1 VAL 103 H -0.01 0.18 0.10 -0.55 8.24 7.96 1m1sA1 VAL 103 HA -0.03 0.36 1.03 -0.75 4.13 4.74 1m1sA1 VAL 103 HB -0.01 -0.01 -0.02 -0.04 2.12 2.05 1m1sA1 VAL 103 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 1m1sA1 VAL 103 HG23 -0.07 -0.01 -0.23 -0.04 0.95 0.60 1m1sA1 ASP 104 H 0.03 0.39 0.22 -0.55 8.40 8.49 1m1sA1 ASP 104 HA 0.02 0.06 0.89 -0.75 4.63 4.84 1m1sA1 ASP 104 HB2 -0.01 -0.06 0.24 -0.04 2.71 2.84 1m1sA1 ASP 104 HB3 -0.02 -0.00 0.07 -0.04 2.70 2.71 1m1sA1 PRO 105 HA 0.00 0.07 0.44 -0.51 4.44 4.45 1m1sA1 PRO 105 HB2 0.01 0.31 0.20 -0.04 2.28 2.75 1m1sA1 PRO 105 HB3 -0.02 -0.02 0.20 -0.04 2.02 2.13 1m1sA1 PRO 105 HG2 -0.12 0.02 0.16 -0.04 2.03 2.04 1m1sA1 PRO 105 HG3 -0.07 -0.03 0.08 -0.04 2.03 1.97 1m1sA1 PRO 105 HD2 -0.49 0.11 0.43 -0.04 3.68 3.69 1m1sA1 PRO 105 HD3 -0.22 0.22 0.15 -0.04 3.65 3.75 1m1sA1 PRO 106 HA 0.02 0.15 0.67 -0.51 4.44 4.77 1m1sA1 PRO 106 HB2 0.00 -0.01 0.19 -0.04 2.28 2.42 1m1sA1 PRO 106 HB3 0.01 0.06 0.18 -0.04 2.02 2.23 1m1sA1 PRO 106 HG2 -0.00 -0.00 -0.01 -0.04 2.03 1.98 1m1sA1 PRO 106 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1m1sA1 PRO 106 HD2 0.00 0.05 0.26 -0.04 3.68 3.94 1m1sA1 PRO 106 HD3 0.01 0.18 0.20 -0.04 3.65 3.99 1m1sA1 THR 107 H 0.06 0.22 -0.37 -0.55 8.28 7.65 1m1sA1 THR 107 HA -0.00 0.15 0.61 -0.75 4.39 4.39 1m1sA1 THR 107 HB -0.02 -0.04 -0.11 -0.04 4.32 4.11 1m1sA1 THR 107 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1m1sA1 GLY 108 H -0.03 0.54 0.14 -0.55 8.43 8.53 1m1sA1 GLY 108 HA2 -0.11 0.14 0.76 -0.51 4.01 4.29 1m1sA1 GLY 108 HA3 -0.01 0.03 0.25 -0.51 4.01 3.76 1m1sA1 ASN 109 H -0.36 0.23 0.07 -0.55 8.53 7.92 1m1sA1 ASN 109 HA -0.25 0.26 1.02 -0.75 4.76 5.04 1m1sA1 ASN 109 HB2 -0.14 -0.01 0.12 -0.04 2.88 2.82 1m1sA1 ASN 109 HB3 -0.09 0.03 0.00 -0.04 2.79 2.68 1m1sA1 ASN 109 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.84 1m1sA1 ASN 109 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.65 1m1sA1 TYR 110 H -0.01 0.66 0.24 -0.55 8.29 8.63 1m1sA1 TYR 110 HA 0.04 0.23 0.93 -0.75 4.56 5.00 1m1sA1 TYR 110 HB2 0.08 0.00 -0.25 -0.04 3.06 2.85 1m1sA1 TYR 110 HB3 0.05 0.05 -0.09 -0.04 2.98 2.94 1m1sA1 TYR 110 HD2 0.17 -0.01 -0.28 -0.04 7.15 7.00 1m1sA1 TYR 110 HE2 0.11 -0.00 -0.33 -0.04 6.85 6.59 1m1sA1 PRO 111 HA 0.05 0.05 0.70 -0.51 4.44 4.73 1m1sA1 PRO 111 HB2 0.04 0.11 0.12 -0.04 2.28 2.50 1m1sA1 PRO 111 HB3 0.03 -0.01 0.10 -0.04 2.02 2.09 1m1sA1 PRO 111 HG2 0.05 0.09 0.14 -0.04 2.03 2.27 1m1sA1 PRO 111 HG3 0.05 0.00 0.00 -0.04 2.03 2.04 1m1sA1 PRO 111 HD2 0.14 0.28 0.15 -0.04 3.68 4.20 1m1sA1 PRO 111 HD3 0.16 0.12 0.25 -0.04 3.65 4.14 1m1sA1 ALA 112 H 0.02 0.75 0.06 -0.55 8.40 8.68 1m1sA1 ALA 112 HA -0.02 0.01 0.07 -0.75 4.34 3.64 1m1sA1 ALA 112 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 1m1sA1 THR 113 H -0.01 0.01 -0.29 -0.55 8.28 7.44 1m1sA1 THR 113 HA -0.04 0.01 0.22 -0.75 4.39 3.83 1m1sA1 THR 113 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 1m1sA1 THR 113 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.17 1m1sA1 GLY 114 H -0.01 0.71 -0.41 -0.55 8.43 8.18 1m1sA1 GLY 114 HA2 -0.07 0.02 -0.13 -0.51 4.01 3.32 1m1sA1 GLY 114 HA3 -0.02 0.05 0.53 -0.51 4.01 4.05 1m1sA1 GLY 115 H -0.07 0.61 0.13 -0.55 8.43 8.55 1m1sA1 GLY 115 HA2 0.07 0.11 0.66 -0.51 4.01 4.34 1m1sA1 GLY 115 HA3 0.15 -0.04 0.32 -0.51 4.01 3.93 1m1sA1 ASN 116 H 0.29 0.31 0.24 -0.55 8.53 8.83 1m1sA1 ASN 116 HA 0.09 0.10 0.76 -0.75 4.76 4.96 1m1sA1 ASN 116 HB2 0.05 0.09 -0.51 -0.04 2.88 2.47 1m1sA1 ASN 116 HB3 0.08 -0.03 -0.10 -0.04 2.79 2.69 1m1sA1 ASN 116 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.97 1m1sA1 ASN 116 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.64 1m1sA1 SER 117 H 0.19 0.47 0.28 -0.55 8.46 8.85 1m1sA1 SER 117 HA 0.06 0.04 0.62 -0.75 4.49 4.46 1m1sA1 SER 117 HB2 -0.07 0.09 0.10 -0.04 3.95 4.03 1m1sA1 SER 117 HB3 0.18 0.07 -0.14 -0.04 3.93 3.99 1m1sA1 THR 118 H -0.07 0.14 0.25 -0.55 8.28 8.05 1m1sA1 THR 118 HA 0.09 0.24 1.00 -0.75 4.39 4.96 1m1sA1 THR 118 HB -0.03 -0.02 0.11 -0.04 4.32 4.33 1m1sA1 THR 118 HG23 0.03 0.02 0.04 -0.04 1.22 1.26 1m1sA1 HIS 119 H 0.15 0.56 0.44 -0.55 8.41 9.02 1m1sA1 HIS 119 HA -0.01 0.52 1.07 -0.75 4.63 5.45 1m1sA1 HIS 119 HB2 -0.03 -0.09 0.01 -0.04 3.26 3.11 1m1sA1 HIS 119 HB3 -0.03 -0.02 -0.11 -0.04 3.20 3.00 1m1sA1 HIS 119 HD2 0.05 0.06 -0.31 -0.04 6.97 6.72 1m1sA1 HIS 119 HE1 -0.02 0.08 -0.43 -0.04 7.75 7.34 1m1sA1 ASN 120 H 0.03 0.50 0.33 -0.55 8.53 8.85 1m1sA1 ASN 120 HA 0.00 0.13 0.87 -0.75 4.76 5.01 1m1sA1 ASN 120 HB2 -0.01 0.00 0.03 -0.04 2.88 2.86 1m1sA1 ASN 120 HB3 -0.01 -0.05 0.22 -0.04 2.79 2.91 1m1sA1 ASN 120 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.93 1m1sA1 ASN 120 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 1m1sA1 ILE 121 H -0.06 0.80 0.31 -0.55 8.25 8.75 1m1sA1 ILE 121 HA -0.10 0.30 0.97 -0.75 4.18 4.60 1m1sA1 ILE 121 HB -0.28 0.02 0.14 -0.04 1.89 1.73 1m1sA1 ILE 121 HG12 -0.22 -0.01 -0.17 -0.04 1.49 1.05 1m1sA1 ILE 121 HG13 -0.18 -0.04 -0.20 -0.04 1.21 0.75 1m1sA1 ILE 121 HG23 -0.30 -0.01 -0.21 -0.04 0.93 0.37 1m1sA1 ILE 121 HD13 -0.75 -0.00 -0.23 -0.04 0.88 -0.15 1m1sA1 THR 122 H -0.06 0.55 0.25 -0.55 8.28 8.48 1m1sA1 THR 122 HA -0.02 0.18 1.15 -0.75 4.39 4.94 1m1sA1 THR 122 HB -0.02 0.15 0.02 -0.04 4.32 4.43 1m1sA1 THR 122 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1m1sA1 SER 123 H -0.01 0.36 -0.01 -0.55 8.46 8.25 1m1sA1 SER 123 HA -0.06 0.15 0.71 -0.75 4.49 4.53 1m1sA1 SER 123 HB2 0.01 0.09 -0.01 -0.04 3.95 4.00 1m1sA1 SER 123 HB3 0.00 -0.30 0.10 -0.04 3.93 3.70 1m1sA1 GLU 124 H -0.05 0.07 0.21 -0.55 8.60 8.28 1m1sA1 GLU 124 HA -0.01 0.20 0.86 -0.75 4.29 4.59 1m1sA1 GLU 124 HB2 -0.04 0.08 -0.05 -0.04 2.09 2.05 1m1sA1 GLU 124 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1m1sA1 GLU 124 HG2 -0.03 0.01 -0.45 -0.04 2.34 1.83 1m1sA1 GLU 124 HG3 -0.02 0.04 -0.10 -0.04 2.34 2.23 1m1sA1 SER 125 H -0.02 -0.05 0.18 -0.55 8.46 8.03 1m1sA1 SER 125 HA 0.00 0.19 0.68 -0.75 4.49 4.62 1m1sA1 SER 125 HB2 0.00 0.10 0.07 -0.04 3.95 4.07 1m1sA1 SER 125 HB3 0.01 0.20 0.09 -0.04 3.93 4.19 1m1sA1 ASP 126 H 0.01 0.17 0.17 -0.55 8.40 8.20 1m1sA1 ASP 126 HA 0.01 0.18 0.70 -0.75 4.63 4.77 1m1sA1 ASP 126 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 1m1sA1 ASP 126 HB3 0.00 -0.01 0.15 -0.04 2.70 2.80 1m1sA1 SER 127 H 0.02 -0.02 -0.18 -0.55 8.46 7.73 1m1sA1 SER 127 HA 0.01 0.14 0.79 -0.75 4.49 4.68 1m1sA1 SER 127 HB2 0.02 -0.01 0.01 -0.04 3.95 3.92 1m1sA1 SER 127 HB3 0.03 -0.04 0.04 -0.04 3.93 3.91 1m1sA1 ARG 128 H 0.01 0.19 0.19 -0.55 8.46 8.30 1m1sA1 ARG 128 HA 0.05 0.15 0.50 -0.75 4.34 4.28 1m1sA1 ARG 128 HB2 -0.03 -0.10 0.07 -0.04 1.90 1.80 1m1sA1 ARG 128 HB3 -0.02 0.17 -0.03 -0.04 1.80 1.88 1m1sA1 ARG 128 HG2 -0.04 0.10 -0.12 -0.04 1.67 1.57 1m1sA1 ARG 128 HG3 0.04 -0.00 -0.11 -0.04 1.67 1.56 1m1sA1 ARG 128 HD2 -0.06 -0.11 -0.01 -0.04 3.22 3.00 1m1sA1 ARG 128 HD3 -0.12 -0.04 -0.03 -0.04 3.22 3.00 1m1sA1 LEU 129 H 0.16 0.41 0.21 -0.55 8.37 8.59 1m1sA1 LEU 129 HA 0.19 0.35 1.10 -0.75 4.35 5.23 1m1sA1 LEU 129 HB2 0.17 -0.01 0.05 -0.04 1.64 1.81 1m1sA1 LEU 129 HB3 0.23 0.03 0.06 -0.04 1.64 1.91 1m1sA1 LEU 129 HG 0.06 0.02 -0.22 -0.04 1.64 1.46 1m1sA1 LEU 129 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1m1sA1 LEU 129 HD23 0.12 -0.00 -0.17 -0.04 0.89 0.80 1m1sA1 ALA 130 H 0.27 0.48 0.34 -0.55 8.40 8.94 1m1sA1 ALA 130 HA 0.12 0.21 0.85 -0.75 4.34 4.77 1m1sA1 ALA 130 HB3 0.14 0.01 -0.03 -0.04 1.41 1.49 1m1sA1 PHE 131 H -0.13 0.61 0.36 -0.55 8.34 8.62 1m1sA1 PHE 131 HA 0.24 0.33 1.11 -0.75 4.62 5.55 1m1sA1 PHE 131 HB2 0.02 0.04 0.01 -0.04 3.15 3.18 1m1sA1 PHE 131 HB3 0.11 -0.06 -0.21 -0.04 3.06 2.87 1m1sA1 PHE 131 HD2 -0.03 0.00 -0.47 -0.04 7.28 6.75 1m1sA1 PHE 131 HE2 -0.01 0.07 -0.38 -0.04 7.38 7.01 1m1sA1 PHE 131 HZ -0.00 0.05 -0.22 -0.04 7.32 7.11 1m1sA1 LYS 132 H -0.24 0.68 0.35 -0.55 8.42 8.65 1m1sA1 LYS 132 HA -0.95 0.20 0.95 -0.75 4.32 3.76 1m1sA1 LYS 132 HB2 -1.85 -0.01 -0.06 -0.04 1.87 -0.10 1m1sA1 LYS 132 HB3 -0.91 -0.07 0.13 -0.04 1.79 0.90 1m1sA1 LYS 132 HG2 -0.46 0.00 -0.36 -0.04 1.46 0.60 1m1sA1 LYS 132 HG3 -0.95 0.01 -0.06 -0.04 1.46 0.43 1m1sA1 LYS 132 HD2 -0.27 -0.04 -0.09 -0.04 1.69 1.25 1m1sA1 LYS 132 HD3 -0.32 -0.02 -0.07 -0.04 1.68 1.23 1m1sA1 LYS 132 HE2 -0.15 -0.00 -0.12 -0.04 2.99 2.68 1m1sA1 LYS 132 HE3 -0.07 0.01 -0.09 -0.04 2.99 2.79 1m1sA1 VAL 133 H -0.47 0.46 0.22 -0.55 8.24 7.91 1m1sA1 VAL 133 HA -0.12 0.20 0.99 -0.75 4.13 4.46 1m1sA1 VAL 133 HB -0.09 -0.02 0.20 -0.04 2.12 2.17 1m1sA1 VAL 133 HG13 -0.06 -0.03 -0.25 -0.04 0.97 0.59 1m1sA1 VAL 133 HG23 0.13 0.06 -0.29 -0.04 0.95 0.81 1m1sA1 LYS 134 H -0.12 0.71 0.30 -0.55 8.42 8.76 1m1sA1 LYS 134 HA -0.09 0.08 0.75 -0.75 4.32 4.31 1m1sA1 LYS 134 HB2 -0.07 -0.06 0.21 -0.04 1.87 1.90 1m1sA1 LYS 134 HB3 -0.06 0.01 0.01 -0.04 1.79 1.71 1m1sA1 LYS 134 HG2 -0.10 -0.00 -0.06 -0.04 1.46 1.25 1m1sA1 LYS 134 HG3 -0.16 0.02 -0.11 -0.04 1.46 1.17 1m1sA1 LYS 134 HD2 -0.10 -0.00 -0.06 -0.04 1.69 1.49 1m1sA1 LYS 134 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1m1sA1 LYS 134 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 1m1sA1 LYS 134 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 1m1sA1 SER 135 H -0.05 0.23 0.19 -0.55 8.46 8.28 1m1sA1 SER 135 HA -0.06 0.21 1.00 -0.75 4.49 4.88 1m1sA1 SER 135 HB2 -0.04 0.06 -0.12 -0.04 3.95 3.81 1m1sA1 SER 135 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 1m1sA1 SER 136 H -0.04 0.50 0.30 -0.55 8.46 8.67 1m1sA1 SER 136 HA -0.01 0.11 0.49 -0.75 4.49 4.33 1m1sA1 SER 136 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 1m1sA1 SER 136 HB3 -0.02 0.09 0.19 -0.04 3.93 4.15 1m1sA1 ASN 137 H 0.03 0.10 -0.04 -0.55 8.53 8.07 1m1sA1 ASN 137 HA 0.04 0.29 1.05 -0.75 4.76 5.39 1m1sA1 ASN 137 HB2 0.16 0.07 -0.10 -0.04 2.88 2.97 1m1sA1 ASN 137 HB3 0.35 -0.02 0.17 -0.04 2.79 3.25 1m1sA1 ASN 137 HD21 1.22 0.10 -0.08 -0.04 7.03 8.23 1m1sA1 ASN 137 HD22 0.43 0.06 -0.06 -0.04 7.74 8.13 1m1sA1 ASN 138 H 0.00 0.30 -0.08 -0.55 8.53 8.20 1m1sA1 ASN 138 HA 0.02 0.24 0.61 -0.75 4.76 4.87 1m1sA1 ASN 138 HB2 -0.01 0.02 0.12 -0.04 2.88 2.97 1m1sA1 ASN 138 HB3 -0.02 0.03 0.27 -0.04 2.79 3.03 1m1sA1 ASN 138 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1m1sA1 ASN 138 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 1m1sA1 GLU 139 H -0.04 0.05 -0.42 -0.55 8.60 7.64 1m1sA1 GLU 139 HA -0.13 0.18 0.68 -0.75 4.29 4.27 1m1sA1 GLU 139 HB2 -0.14 0.06 -0.30 -0.04 2.09 1.67 1m1sA1 GLU 139 HB3 -0.31 -0.06 -0.17 -0.04 1.99 1.42 1m1sA1 GLU 139 HG2 -0.36 0.06 0.10 -0.04 2.34 2.11 1m1sA1 GLU 139 HG3 -0.15 0.00 0.06 -0.04 2.34 2.21 1m1sA1 HIS 140 H -0.08 -0.22 0.25 -0.55 8.41 7.81 1m1sA1 HIS 140 HA -0.17 0.28 0.63 -0.75 4.63 4.62 1m1sA1 HIS 140 HB2 -0.35 -0.08 -0.02 -0.04 3.26 2.77 1m1sA1 HIS 140 HB3 -0.38 0.14 0.04 -0.04 3.20 2.96 1m1sA1 HIS 140 HD2 -0.09 0.33 0.07 -0.04 6.97 7.23 1m1sA1 HIS 140 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 1m1sA1 TYR 141 H 0.04 -0.18 0.31 -0.55 8.29 7.91 1m1sA1 TYR 141 HA -0.07 0.41 0.92 -0.75 4.56 5.05 1m1sA1 TYR 141 HB2 -0.02 0.15 0.14 -0.04 3.06 3.29 1m1sA1 TYR 141 HB3 -0.05 -0.06 -0.11 -0.04 2.98 2.73 1m1sA1 TYR 141 HD2 -0.09 -0.04 -0.17 -0.04 7.15 6.81 1m1sA1 TYR 141 HE2 -0.32 0.00 -0.21 -0.04 6.85 6.28 1m1sA1 ARG 142 H 0.07 0.27 0.11 -0.55 8.46 8.35 1m1sA1 ARG 142 HA 0.03 0.12 0.74 -0.75 4.34 4.47 1m1sA1 ARG 142 HB2 -0.00 0.04 -0.09 -0.04 1.90 1.81 1m1sA1 ARG 142 HB3 -0.00 0.06 0.12 -0.04 1.80 1.94 1m1sA1 ARG 142 HG2 0.02 0.00 -0.21 -0.04 1.67 1.44 1m1sA1 ARG 142 HG3 0.01 0.02 -0.08 -0.04 1.67 1.58 1m1sA1 ARG 142 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1m1sA1 ARG 142 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.14 1m1sA1 VAL 143 H 0.03 0.14 0.02 -0.55 8.24 7.88 1m1sA1 VAL 143 HA 0.03 0.43 1.13 -0.75 4.13 4.97 1m1sA1 VAL 143 HB -0.01 -0.00 -0.01 -0.04 2.12 2.06 1m1sA1 VAL 143 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 1m1sA1 VAL 143 HG23 -0.00 -0.04 -0.17 -0.04 0.95 0.69 1m1sA1 ARG 144 H 0.04 0.64 0.35 -0.55 8.46 8.93 1m1sA1 ARG 144 HA 0.03 0.03 0.63 -0.75 4.34 4.27 1m1sA1 ARG 144 HB2 0.04 -0.04 0.09 -0.04 1.90 1.95 1m1sA1 ARG 144 HB3 0.04 -0.05 0.04 -0.04 1.80 1.79 1m1sA1 ARG 144 HG2 0.02 0.16 -0.24 -0.04 1.67 1.57 1m1sA1 ARG 144 HG3 0.03 0.06 -0.42 -0.04 1.67 1.29 1m1sA1 ARG 144 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.11 1m1sA1 ARG 144 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1m1sA1 PRO 145 HA 0.03 0.03 0.35 -0.51 4.44 4.34 1m1sA1 PRO 145 HB2 -0.05 0.32 0.14 -0.04 2.28 2.65 1m1sA1 PRO 145 HB3 0.01 -0.05 0.20 -0.04 2.02 2.15 1m1sA1 PRO 145 HG2 0.16 0.07 0.09 -0.04 2.03 2.30 1m1sA1 PRO 145 HG3 0.09 -0.03 0.13 -0.04 2.03 2.19 1m1sA1 PRO 145 HD2 0.29 0.05 0.04 -0.04 3.68 4.01 1m1sA1 PRO 145 HD3 0.15 0.33 0.83 -0.04 3.65 4.93 1m1sA1 VAL 146 H -0.01 0.02 0.22 -0.55 8.24 7.92 1m1sA1 VAL 146 HA -0.09 0.21 0.88 -0.75 4.13 4.37 1m1sA1 VAL 146 HB 0.07 -0.07 0.18 -0.04 2.12 2.26 1m1sA1 VAL 146 HG13 -0.26 0.03 0.04 -0.04 0.97 0.74 1m1sA1 VAL 146 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 1m1sA1 TYR 147 H -0.01 -0.05 0.25 -0.55 8.29 7.93 1m1sA1 TYR 147 HA -0.42 0.54 1.04 -0.75 4.56 4.96 1m1sA1 TYR 147 HB2 -0.18 -0.08 0.14 -0.04 3.06 2.89 1m1sA1 TYR 147 HB3 -0.26 -0.03 0.17 -0.04 2.98 2.82 1m1sA1 TYR 147 HD2 -0.07 0.06 -0.01 -0.04 7.15 7.09 1m1sA1 TYR 147 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.65 1m1sA1 GLY 148 H -0.60 0.30 0.33 -0.55 8.43 7.92 1m1sA1 GLY 148 HA2 -0.44 -0.02 0.38 -0.51 4.01 3.42 1m1sA1 GLY 148 HA3 -0.75 0.17 0.57 -0.51 4.01 3.49 1m1sA1 PHE 149 H 0.00 0.10 0.21 -0.55 8.34 8.10 1m1sA1 PHE 149 HA 0.13 0.40 1.00 -0.75 4.62 5.40 1m1sA1 PHE 149 HB2 0.05 -0.06 0.13 -0.04 3.15 3.23 1m1sA1 PHE 149 HB3 0.07 -0.04 0.05 -0.04 3.06 3.10 1m1sA1 PHE 149 HD2 0.05 0.14 -0.04 -0.04 7.28 7.38 1m1sA1 PHE 149 HE2 0.02 0.12 -0.15 -0.04 7.38 7.32 1m1sA1 PHE 149 HZ 0.00 -0.03 -0.86 -0.04 7.32 6.39 1m1sA1 VAL 150 H 0.35 0.53 0.14 -0.55 8.24 8.70 1m1sA1 VAL 150 HA 0.19 0.13 0.51 -0.75 4.13 4.21 1m1sA1 VAL 150 HB 0.14 -0.06 0.05 -0.04 2.12 2.21 1m1sA1 VAL 150 HG13 0.05 0.02 -0.29 -0.04 0.97 0.71 1m1sA1 VAL 150 HG23 0.22 0.02 -0.31 -0.04 0.95 0.84 1m1sA1 ASP 151 H 0.10 0.13 -0.00 -0.55 8.40 8.09 1m1sA1 ASP 151 HA 0.04 0.01 0.34 -0.75 4.63 4.27 1m1sA1 ASP 151 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 1m1sA1 ASP 151 HB3 0.02 0.06 0.09 -0.04 2.70 2.82 1m1sA1 ALA 152 H 0.01 0.05 0.03 -0.55 8.40 7.95 1m1sA1 ALA 152 HA 0.02 0.20 0.38 -0.75 4.34 4.19 1m1sA1 ALA 152 HB3 0.01 -0.04 -0.24 -0.04 1.41 1.09 1m1sA1 LYS 153 H 0.01 0.22 0.09 -0.55 8.42 8.18 1m1sA1 LYS 153 HA -0.00 0.17 0.04 -0.75 4.32 3.77 1m1sA1 LYS 153 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 1m1sA1 LYS 153 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1m1sA1 LYS 153 HG2 0.00 0.12 -0.23 -0.04 1.46 1.32 1m1sA1 LYS 153 HG3 0.00 -0.08 -0.15 -0.04 1.46 1.19 1m1sA1 LYS 153 HD2 -0.00 -0.01 -0.25 -0.04 1.69 1.38 1m1sA1 LYS 153 HD3 0.00 -0.02 -0.42 -0.04 1.68 1.20 1m1sA1 LYS 153 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1m1sA1 LYS 153 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 1m1sA1 GLY 154 H 0.02 0.19 -0.45 -0.55 8.43 7.64 1m1sA1 GLY 154 HA2 0.01 0.18 0.62 -0.51 4.01 4.32 1m1sA1 GLY 154 HA3 0.03 -0.08 0.14 -0.51 4.01 3.58 1m1sA1 LYS 155 H 0.04 0.24 0.18 -0.55 8.42 8.32 1m1sA1 LYS 155 HA 0.00 0.31 0.83 -0.75 4.32 4.71 1m1sA1 LYS 155 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 1m1sA1 LYS 155 HB3 0.00 0.11 -0.11 -0.04 1.79 1.75 1m1sA1 LYS 155 HG2 0.02 -0.07 -0.10 -0.04 1.46 1.26 1m1sA1 LYS 155 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.42 1m1sA1 LYS 155 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1m1sA1 LYS 155 HD3 0.01 0.05 -0.09 -0.04 1.68 1.61 1m1sA1 LYS 155 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1m1sA1 LYS 155 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1m1sA1 SER 156 H -0.00 0.59 0.33 -0.55 8.46 8.83 1m1sA1 SER 156 HA 0.08 0.05 0.72 -0.75 4.49 4.58 1m1sA1 SER 156 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 1m1sA1 SER 156 HB3 0.24 0.04 0.07 -0.04 3.93 4.24 1m1sA1 LYS 157 H 0.07 0.10 0.19 -0.55 8.42 8.22 1m1sA1 LYS 157 HA 0.02 0.30 1.28 -0.75 4.32 5.17 1m1sA1 LYS 157 HB2 0.05 0.06 0.13 -0.04 1.87 2.07 1m1sA1 LYS 157 HB3 0.04 -0.07 0.06 -0.04 1.79 1.78 1m1sA1 LYS 157 HG2 0.05 -0.05 0.06 -0.04 1.46 1.48 1m1sA1 LYS 157 HG3 0.07 0.02 -0.01 -0.04 1.46 1.49 1m1sA1 LYS 157 HD2 0.05 0.04 -0.16 -0.04 1.69 1.58 1m1sA1 LYS 157 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1m1sA1 LYS 157 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1m1sA1 LYS 157 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 1m1sA1 LEU 158 H 0.06 0.60 0.42 -0.55 8.37 8.90 1m1sA1 LEU 158 HA 0.08 0.34 1.07 -0.75 4.35 5.09 1m1sA1 LEU 158 HB2 -0.07 0.02 -0.17 -0.04 1.64 1.38 1m1sA1 LEU 158 HB3 0.04 -0.09 0.05 -0.04 1.64 1.61 1m1sA1 LEU 158 HG -0.02 -0.06 -0.32 -0.04 1.64 1.20 1m1sA1 LEU 158 HD13 0.06 0.04 -0.24 -0.04 0.93 0.74 1m1sA1 LEU 158 HD23 -0.16 -0.02 -0.21 -0.04 0.89 0.47 1m1sA1 ASP 159 H 0.07 1.15 0.41 -0.55 8.40 9.49 1m1sA1 ASP 159 HA 0.11 0.16 1.07 -0.75 4.63 5.22 1m1sA1 ASP 159 HB2 0.06 0.01 0.23 -0.04 2.71 2.97 1m1sA1 ASP 159 HB3 0.06 0.01 0.03 -0.04 2.70 2.76 1m1sA1 ILE 160 H 0.16 0.43 0.23 -0.55 8.25 8.53 1m1sA1 ILE 160 HA 0.06 0.06 0.66 -0.75 4.18 4.20 1m1sA1 ILE 160 HB 0.23 0.03 0.01 -0.04 1.89 2.12 1m1sA1 ILE 160 HG12 -0.04 -0.02 -0.21 -0.04 1.49 1.18 1m1sA1 ILE 160 HG13 0.06 -0.01 -0.25 -0.04 1.21 0.97 1m1sA1 ILE 160 HG23 0.05 -0.02 -0.24 -0.04 0.93 0.68 1m1sA1 ILE 160 HD13 -0.32 0.01 -0.21 -0.04 0.88 0.32 1m1sA1 ASN 161 H 0.05 0.12 0.01 -0.55 8.53 8.17 1m1sA1 ASN 161 HA -0.02 0.13 1.09 -0.75 4.76 5.20 1m1sA1 ASN 161 HB2 0.02 -0.01 -0.13 -0.04 2.88 2.71 1m1sA1 ASN 161 HB3 -0.00 -0.04 0.12 -0.04 2.79 2.83 1m1sA1 ASN 161 HD21 -0.02 -0.00 -0.07 -0.04 7.03 6.90 1m1sA1 ASN 161 HD22 -0.01 -0.07 -0.09 -0.04 7.74 7.53 1m1sA1 ARG 162 H -0.23 0.22 -0.09 -0.55 8.46 7.81 1m1sA1 ARG 162 HA -0.48 0.28 0.74 -0.75 4.34 4.13 1m1sA1 ARG 162 HB2 -0.84 -0.07 -0.15 -0.04 1.90 0.80 1m1sA1 ARG 162 HB3 -0.32 -0.20 -0.05 -0.04 1.80 1.20 1m1sA1 ARG 162 HG2 -0.11 -0.05 -0.33 -0.04 1.67 1.14 1m1sA1 ARG 162 HG3 -0.20 0.08 -0.36 -0.04 1.67 1.15 1m1sA1 ARG 162 HD2 -0.82 0.11 -0.01 -0.04 3.22 2.46 1m1sA1 ARG 162 HD3 -0.50 -0.16 -0.20 -0.04 3.22 2.32 1m1sA1 LEU 163 H -0.27 0.75 0.35 -0.55 8.37 8.65 1m1sA1 LEU 163 HA -0.07 0.10 0.78 -0.75 4.35 4.40 1m1sA1 LEU 163 HB2 -0.07 -0.01 -0.03 -0.04 1.64 1.49 1m1sA1 LEU 163 HB3 -0.04 0.00 0.06 -0.04 1.64 1.62 1m1sA1 LEU 163 HG -0.09 0.05 -0.44 -0.04 1.64 1.13 1m1sA1 LEU 163 HD13 -0.06 -0.05 -0.39 -0.04 0.93 0.39 1m1sA1 LEU 163 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1m1sA1 PRO 164 HA -0.05 0.06 0.39 -0.51 4.44 4.33 1m1sA1 PRO 164 HB2 -0.00 -0.06 0.13 -0.04 2.28 2.30 1m1sA1 PRO 164 HB3 -0.02 -0.04 0.17 -0.04 2.02 2.09 1m1sA1 PRO 164 HG2 -0.01 -0.07 0.14 -0.04 2.03 2.04 1m1sA1 PRO 164 HG3 -0.02 0.13 0.21 -0.04 2.03 2.31 1m1sA1 PRO 164 HD2 -0.03 0.01 0.24 -0.04 3.68 3.86 1m1sA1 PRO 164 HD3 -0.03 0.12 0.24 -0.04 3.65 3.94 1m1sA1 GLY 165 H -0.10 0.40 0.20 -0.55 8.43 8.38 1m1sA1 GLY 165 HA2 -0.07 -0.01 0.27 -0.51 4.01 3.69 1m1sA1 GLY 165 HA3 -0.49 0.07 0.46 -0.51 4.01 3.54 1m1sA1 PRO 166 HA -0.09 0.09 0.50 -0.51 4.44 4.43 1m1sA1 PRO 166 HB2 -0.06 0.06 -0.11 -0.04 2.28 2.12 1m1sA1 PRO 166 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.97 1m1sA1 PRO 166 HG2 -0.23 0.00 0.01 -0.04 2.03 1.77 1m1sA1 PRO 166 HG3 -0.05 0.01 0.02 -0.04 2.03 1.97 1m1sA1 PRO 166 HD2 -1.24 0.13 0.19 -0.04 3.68 2.72 1m1sA1 PRO 166 HD3 -0.12 0.10 0.14 -0.04 3.65 3.73 1m1sA1 PRO 167 HA -0.02 0.19 0.56 -0.51 4.44 4.66 1m1sA1 PRO 167 HB2 -0.00 -0.02 0.22 -0.04 2.28 2.43 1m1sA1 PRO 167 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 1m1sA1 PRO 167 HG2 -0.01 0.00 0.22 -0.04 2.03 2.20 1m1sA1 PRO 167 HG3 -0.01 -0.01 0.14 -0.04 2.03 2.11 1m1sA1 PRO 167 HD2 -0.04 0.04 0.23 -0.04 3.68 3.87 1m1sA1 PRO 167 HD3 -0.04 0.14 0.17 -0.04 3.65 3.88 1m1sA1 LYS 168 H 0.01 0.32 0.37 -0.55 8.42 8.57 1m1sA1 LYS 168 HA 0.02 0.08 0.62 -0.75 4.32 4.29 1m1sA1 LYS 168 HB2 0.03 -0.08 0.17 -0.04 1.87 1.96 1m1sA1 LYS 168 HB3 0.01 0.03 -0.20 -0.04 1.79 1.58 1m1sA1 LYS 168 HG2 0.00 0.12 -0.12 -0.04 1.46 1.42 1m1sA1 LYS 168 HG3 0.09 0.03 -0.36 -0.04 1.46 1.18 1m1sA1 LYS 168 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.59 1m1sA1 LYS 168 HD3 0.07 -0.02 -0.08 -0.04 1.68 1.61 1m1sA1 LYS 168 HE2 0.08 -0.06 -0.02 -0.04 2.99 2.94 1m1sA1 LYS 168 HE3 0.11 -0.03 -0.09 -0.04 2.99 2.94 1m1sA1 GLU 169 H 0.04 0.16 0.21 -0.55 8.60 8.46 1m1sA1 GLU 169 HA 0.08 0.32 1.14 -0.75 4.29 5.08 1m1sA1 GLU 169 HB2 0.03 -0.02 0.12 -0.04 2.09 2.17 1m1sA1 GLU 169 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 1m1sA1 GLU 169 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.26 1m1sA1 GLU 169 HG3 0.03 -0.04 -0.16 -0.04 2.34 2.13 1m1sA1 ASP 170 H 0.03 0.69 0.39 -0.55 8.40 8.96 1m1sA1 ASP 170 HA 0.02 0.12 0.64 -0.75 4.63 4.66 1m1sA1 ASP 170 HB2 -0.01 0.07 0.01 -0.04 2.71 2.74 1m1sA1 ASP 170 HB3 -0.03 -0.14 0.13 -0.04 2.70 2.63 1m1sA1 LYS 171 H -0.05 0.13 0.22 -0.55 8.42 8.17 1m1sA1 LYS 171 HA -0.10 0.32 0.92 -0.75 4.32 4.70 1m1sA1 LYS 171 HB2 -0.05 0.08 -0.06 -0.04 1.87 1.80 1m1sA1 LYS 171 HB3 -0.04 -0.00 -0.22 -0.04 1.79 1.49 1m1sA1 LYS 171 HG2 -0.02 -0.07 -0.07 -0.04 1.46 1.25 1m1sA1 LYS 171 HG3 -0.04 -0.01 -0.29 -0.04 1.46 1.08 1m1sA1 LYS 171 HD2 -0.03 0.03 -0.20 -0.04 1.69 1.46 1m1sA1 LYS 171 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.49 1m1sA1 LYS 171 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1m1sA1 LYS 171 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.80 1m1sA1 ILE 172 H -0.09 0.64 0.27 -0.55 8.25 8.53 1m1sA1 ILE 172 HA -0.08 0.27 1.00 -0.75 4.18 4.61 1m1sA1 ILE 172 HB -0.13 0.03 0.06 -0.04 1.89 1.80 1m1sA1 ILE 172 HG12 -0.09 0.03 -0.13 -0.04 1.49 1.25 1m1sA1 ILE 172 HG13 -0.15 -0.08 -0.32 -0.04 1.21 0.61 1m1sA1 ILE 172 HG23 -0.10 -0.01 -0.30 -0.04 0.93 0.47 1m1sA1 ILE 172 HD13 -0.13 0.00 -0.19 -0.04 0.88 0.52 1m1sA1 VAL 173 H -0.07 0.69 0.31 -0.55 8.24 8.62 1m1sA1 VAL 173 HA -0.05 0.34 1.20 -0.75 4.13 4.86 1m1sA1 VAL 173 HB -0.06 -0.07 0.14 -0.04 2.12 2.09 1m1sA1 VAL 173 HG13 -0.04 0.01 -0.22 -0.04 0.97 0.68 1m1sA1 VAL 173 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.69 1m1sA1 ILE 174 H -0.03 0.63 0.28 -0.55 8.25 8.57 1m1sA1 ILE 174 HA -0.05 0.33 1.00 -0.75 4.18 4.71 1m1sA1 ILE 174 HB -0.00 -0.09 0.11 -0.04 1.89 1.86 1m1sA1 ILE 174 HG12 -0.08 0.04 -0.18 -0.04 1.49 1.23 1m1sA1 ILE 174 HG13 -0.08 -0.09 -0.23 -0.04 1.21 0.76 1m1sA1 ILE 174 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.71 1m1sA1 ILE 174 HD13 -0.14 -0.00 -0.17 -0.04 0.88 0.52 1m1sA1 GLN 175 H -0.11 0.64 0.44 -0.55 8.47 8.89 1m1sA1 GLN 175 HA -0.05 0.35 1.08 -0.75 4.36 4.99 1m1sA1 GLN 175 HB2 -0.26 -0.07 0.15 -0.04 2.15 1.93 1m1sA1 GLN 175 HB3 0.04 -0.03 0.14 -0.04 2.02 2.13 1m1sA1 GLN 175 HG2 -0.06 0.01 -0.09 -0.04 2.40 2.22 1m1sA1 GLN 175 HG3 -0.11 0.04 -0.06 -0.04 2.39 2.21 1m1sA1 GLN 175 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1m1sA1 GLN 175 HE22 -0.04 -0.00 -0.08 -0.04 7.69 7.53 1m1sA1 TYR 176 H -0.28 0.37 0.37 -0.55 8.29 8.20 1m1sA1 TYR 176 HA 0.42 0.40 1.03 -0.75 4.56 5.65 1m1sA1 TYR 176 HB2 0.17 -0.06 0.13 -0.04 3.06 3.26 1m1sA1 TYR 176 HB3 0.15 0.01 -0.09 -0.04 2.98 3.01 1m1sA1 TYR 176 HD2 0.06 -0.04 -0.31 -0.04 7.15 6.82 1m1sA1 TYR 176 HE2 0.01 0.01 -0.27 -0.04 6.85 6.56 1m1sA1 ALA 177 H 0.37 0.38 0.36 -0.55 8.40 8.95 1m1sA1 ALA 177 HA 0.09 0.08 0.71 -0.75 4.34 4.47 1m1sA1 ALA 177 HB3 -0.18 0.02 -0.16 -0.04 1.41 1.06 1m1sA1 GLU 178 H 0.07 0.15 0.19 -0.55 8.60 8.46 1m1sA1 GLU 178 HA 0.10 0.27 0.76 -0.75 4.29 4.66 1m1sA1 GLU 178 HB2 0.04 -0.02 0.15 -0.04 2.09 2.22 1m1sA1 GLU 178 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.96 1m1sA1 GLU 178 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.31 1m1sA1 GLU 178 HG3 0.12 -0.02 -0.05 -0.04 2.34 2.34 1m1sA1 VAL 179 H 0.06 0.82 0.25 -0.55 8.24 8.82 1m1sA1 VAL 179 HA 0.02 0.18 0.82 -0.75 4.13 4.40 1m1sA1 VAL 179 HB 0.05 0.04 -0.09 -0.04 2.12 2.08 1m1sA1 VAL 179 HG13 0.10 0.01 -0.41 -0.04 0.97 0.63 1m1sA1 VAL 179 HG23 0.13 -0.00 -0.45 -0.04 0.95 0.59 1m1sA1 PRO 180 HA -0.02 0.06 0.52 -0.51 4.44 4.50 1m1sA1 PRO 180 HB2 -0.03 -0.10 -0.04 -0.04 2.28 2.07 1m1sA1 PRO 180 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1m1sA1 PRO 180 HG2 -0.01 0.06 0.04 -0.04 2.03 2.07 1m1sA1 PRO 180 HG3 -0.01 0.07 0.03 -0.04 2.03 2.09 1m1sA1 PRO 180 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 1m1sA1 PRO 180 HD3 -0.00 0.22 0.17 -0.04 3.65 4.00 1m1sA1 ALA 181 H -0.04 0.13 0.18 -0.55 8.40 8.13 1m1sA1 ALA 181 HA -0.11 0.10 0.33 -0.75 4.34 3.91 1m1sA1 ALA 181 HB3 -0.05 0.00 0.13 -0.04 1.41 1.46 1m1sA1 GLU 182 H -0.05 -0.06 -0.41 -0.55 8.60 7.54 1m1sA1 GLU 182 HA -0.04 0.03 0.14 -0.75 4.29 3.66 1m1sA1 GLU 182 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 1m1sA1 GLU 182 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.84 1m1sA1 GLU 182 HG2 -0.02 0.01 -0.22 -0.04 2.34 2.07 1m1sA1 GLU 182 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.26 1m1sA1 GLU 183 H -0.07 0.54 -0.41 -0.55 8.60 8.11 1m1sA1 GLU 183 HA -0.00 -0.10 0.51 -0.75 4.29 3.94 1m1sA1 GLU 183 HB2 0.00 -0.08 0.01 -0.04 2.09 1.98 1m1sA1 GLU 183 HB3 -0.02 0.08 -0.06 -0.04 1.99 1.95 1m1sA1 GLU 183 HG2 0.12 0.01 -0.15 -0.04 2.34 2.27 1m1sA1 GLU 183 HG3 0.24 0.08 -0.53 -0.04 2.34 2.08 1m1sA1 THR 184 H 0.03 0.04 0.21 -0.55 8.28 8.01 1m1sA1 THR 184 HA 0.04 0.13 0.42 -0.75 4.39 4.22 1m1sA1 THR 184 HB 0.04 -0.11 0.22 -0.04 4.32 4.42 1m1sA1 THR 184 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 1m1sA1 ASP 185 H 0.09 0.02 0.09 -0.55 8.40 8.04 1m1sA1 ASP 185 HA 0.06 0.13 0.53 -0.75 4.63 4.59 1m1sA1 ASP 185 HB2 0.01 -0.04 0.11 -0.04 2.71 2.74 1m1sA1 ASP 185 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 1m1sA1 PRO 186 HA -0.37 0.16 0.23 -0.51 4.44 3.94 1m1sA1 PRO 186 HB2 -0.15 -0.03 0.13 -0.04 2.28 2.19 1m1sA1 PRO 186 HB3 -0.69 -0.02 0.05 -0.04 2.02 1.32 1m1sA1 PRO 186 HG2 -0.27 0.02 0.01 -0.04 2.03 1.74 1m1sA1 PRO 186 HG3 -0.76 0.13 0.01 -0.04 2.03 1.37 1m1sA1 PRO 186 HD2 -0.16 0.06 0.15 -0.04 3.68 3.69 1m1sA1 PRO 186 HD3 -0.04 0.17 0.26 -0.04 3.65 4.01 1m1sA1 ALA 188 HA -0.03 -0.06 0.26 -0.75 4.34 3.76 1m1sA1 ALA 188 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 1m1sA1 PRO 189 HA -0.14 0.11 0.40 -0.51 4.44 4.29 1m1sA1 PRO 189 HB2 -0.41 0.03 -0.04 -0.04 2.28 1.82 1m1sA1 PRO 189 HB3 -0.16 0.06 0.00 -0.04 2.02 1.88 1m1sA1 PRO 189 HG2 -0.90 0.04 -0.11 -0.04 2.03 1.02 1m1sA1 PRO 189 HG3 -0.20 0.05 -0.14 -0.04 2.03 1.70 1m1sA1 PRO 189 HD2 -0.08 0.26 -1.02 -0.04 3.68 2.80 1m1sA1 PRO 189 HD3 -0.04 0.08 -0.08 -0.04 3.65 3.56 1m1sA1 PHE 190 H -0.07 0.22 -0.34 -0.55 8.34 7.60 1m1sA1 PHE 190 HA 0.04 0.07 0.83 -0.75 4.62 4.81 1m1sA1 PHE 190 HB2 0.16 0.05 -0.07 -0.04 3.15 3.25 1m1sA1 PHE 190 HB3 0.12 0.01 -0.05 -0.04 3.06 3.10 1m1sA1 PHE 190 HD2 0.14 0.04 -0.10 -0.04 7.28 7.32 1m1sA1 PHE 190 HE2 0.04 0.01 -0.37 -0.04 7.38 7.01 1m1sA1 PHE 190 HZ 0.11 0.29 -0.46 -0.04 7.32 7.23 1m1sA1 LYS 191 H 0.08 0.18 -0.08 -0.55 8.42 8.05 1m1sA1 LYS 191 HA 0.06 0.07 0.41 -0.75 4.32 4.11 1m1sA1 LYS 191 HB2 0.00 0.10 0.03 -0.04 1.87 1.96 1m1sA1 LYS 191 HB3 0.00 0.01 0.03 -0.04 1.79 1.80 1m1sA1 LYS 191 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 1m1sA1 LYS 191 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1m1sA1 LYS 191 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.64 1m1sA1 LYS 191 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 1m1sA1 LYS 191 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1m1sA1 LYS 191 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.81 1m1sA1 ALA 192 H 0.01 -0.03 -0.78 -0.55 8.40 7.06 1m1sA1 ALA 192 HA -0.00 0.13 0.63 -0.75 4.34 4.34 1m1sA1 ALA 192 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 1m1sA1 GLY 193 H 0.04 0.21 -0.34 -0.55 8.43 7.80 1m1sA1 GLY 193 HA2 0.05 -0.01 0.30 -0.51 4.01 3.85 1m1sA1 GLY 193 HA3 0.02 0.09 0.47 -0.51 4.01 4.08 1m1sA1 ALA 194 H -0.03 0.40 0.18 -0.55 8.40 8.39 1m1sA1 ALA 194 HA -0.03 0.25 0.92 -0.75 4.34 4.73 1m1sA1 ALA 194 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 1m1sA1 GLN 195 H 0.07 -0.00 -0.14 -0.55 8.47 7.85 1m1sA1 GLN 195 HA 0.11 0.19 0.52 -0.75 4.36 4.43 1m1sA1 GLN 195 HB2 0.01 -0.03 0.08 -0.04 2.15 2.18 1m1sA1 GLN 195 HB3 0.22 -0.04 0.09 -0.04 2.02 2.25 1m1sA1 GLN 195 HG2 0.00 0.05 0.00 -0.04 2.40 2.41 1m1sA1 GLN 195 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.31 1m1sA1 GLN 195 HE21 0.06 0.01 0.00 -0.04 6.97 7.00 1m1sA1 GLN 195 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1m1sA1 GLN 196 H -0.17 0.70 0.50 -0.55 8.47 8.96 1m1sA1 GLN 196 HA -0.08 0.17 0.91 -0.75 4.36 4.60 1m1sA1 GLN 196 HB2 -0.05 -0.00 0.04 -0.04 2.15 2.10 1m1sA1 GLN 196 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 1m1sA1 GLN 196 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.40 1m1sA1 GLN 196 HG3 -0.02 0.30 0.02 -0.04 2.39 2.65 1m1sA1 GLN 196 HE21 0.11 -0.06 0.04 -0.04 6.97 7.02 1m1sA1 GLN 196 HE22 0.15 0.10 0.00 -0.04 7.69 7.91 1m1sA1 GLY 197 H -0.45 0.11 0.19 -0.55 8.43 7.74 1m1sA1 GLY 197 HA2 -0.21 0.03 0.32 -0.51 4.01 3.63 1m1sA1 GLY 197 HA3 -0.52 0.16 0.48 -0.51 4.01 3.63 1m1sA1 GLU 198 H -0.06 0.24 0.17 -0.55 8.60 8.41 1m1sA1 GLU 198 HA 0.01 0.46 1.01 -0.75 4.29 5.02 1m1sA1 GLU 198 HB2 -0.02 0.01 -0.13 -0.04 2.09 1.91 1m1sA1 GLU 198 HB3 -0.05 0.00 -0.10 -0.04 1.99 1.80 1m1sA1 GLU 198 HG2 -0.06 -0.07 -0.16 -0.04 2.34 2.01 1m1sA1 GLU 198 HG3 -0.03 -0.00 0.00 -0.04 2.34 2.27 1m1sA1 ILE 199 H 0.06 0.55 0.31 -0.55 8.25 8.62 1m1sA1 ILE 199 HA 0.04 0.12 0.82 -0.75 4.18 4.41 1m1sA1 ILE 199 HB 0.05 0.02 0.05 -0.04 1.89 1.97 1m1sA1 ILE 199 HG12 0.03 0.05 -0.07 -0.04 1.49 1.46 1m1sA1 ILE 199 HG13 0.06 -0.02 0.06 -0.04 1.21 1.26 1m1sA1 ILE 199 HG23 -0.01 -0.03 -0.20 -0.04 0.93 0.65 1m1sA1 ILE 199 HD13 0.16 0.02 -0.31 -0.04 0.88 0.71 1m1sA1 ILE 200 H 0.00 0.19 0.13 -0.55 8.25 8.02 1m1sA1 ILE 200 HA -0.03 0.31 1.10 -0.75 4.18 4.81 1m1sA1 ILE 200 HB -0.01 -0.02 0.15 -0.04 1.89 1.97 1m1sA1 ILE 200 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.34 1m1sA1 ILE 200 HG13 -0.01 -0.03 -0.25 -0.04 1.21 0.89 1m1sA1 ILE 200 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.61 1m1sA1 ILE 200 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1m1sA1 VAL 201 H -0.07 0.59 0.24 -0.55 8.24 8.46 1m1sA1 VAL 201 HA -0.05 0.29 0.78 -0.75 4.13 4.39 1m1sA1 VAL 201 HB -0.15 -0.10 0.04 -0.04 2.12 1.87 1m1sA1 VAL 201 HG13 -0.18 0.04 -0.33 -0.04 0.97 0.46 1m1sA1 VAL 201 HG23 -0.12 0.01 -0.15 -0.04 0.95 0.66 1m1sA1 LYS 202 H -0.03 0.33 0.29 -0.55 8.42 8.46 1m1sA1 LYS 202 HA -0.04 0.11 0.66 -0.75 4.32 4.30 1m1sA1 LYS 202 HB2 -0.02 -0.08 0.12 -0.04 1.87 1.85 1m1sA1 LYS 202 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 1m1sA1 LYS 202 HG2 -0.02 -0.00 0.02 -0.04 1.46 1.42 1m1sA1 LYS 202 HG3 -0.02 0.16 0.18 -0.04 1.46 1.75 1m1sA1 LYS 202 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1m1sA1 LYS 202 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.60 1m1sA1 LYS 202 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1m1sA1 LYS 202 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1m1sA1 LEU 203 H -0.04 0.65 0.27 -0.55 8.37 8.70 1m1sA1 LEU 203 HA 0.05 0.27 0.82 -0.75 4.35 4.73 1m1sA1 LEU 203 HB2 -0.34 -0.12 -0.05 -0.04 1.64 1.09 1m1sA1 LEU 203 HB3 -0.33 0.01 -0.08 -0.04 1.64 1.21 1m1sA1 LEU 203 HG -0.19 0.07 -0.57 -0.04 1.64 0.91 1m1sA1 LEU 203 HD13 -0.67 -0.03 -0.26 -0.04 0.93 -0.07 1m1sA1 LEU 203 HD23 0.06 0.05 -0.14 -0.04 0.89 0.81 1m1sA1 ILE 204 H 0.02 0.45 0.16 -0.55 8.25 8.34 1m1sA1 ILE 204 HA 0.09 0.14 0.90 -0.75 4.18 4.55 1m1sA1 ILE 204 HB -0.00 -0.03 0.15 -0.04 1.89 1.97 1m1sA1 ILE 204 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 1m1sA1 ILE 204 HG13 0.00 -0.07 -0.10 -0.04 1.21 1.00 1m1sA1 ILE 204 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.67 1m1sA1 ILE 204 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1m1sA1 ALA 205 H 0.14 0.74 0.24 -0.55 8.40 8.98 1m1sA1 ALA 205 HA 0.20 0.12 0.74 -0.75 4.34 4.64 1m1sA1 ALA 205 HB3 0.13 0.01 -0.04 -0.04 1.41 1.46 1m1sA1 ALA 206 H 0.06 0.57 0.12 -0.55 8.40 8.61 1m1sA1 ALA 206 HA 0.02 0.18 0.57 -0.75 4.34 4.36 1m1sA1 ALA 206 HB3 0.02 0.04 -0.10 -0.04 1.41 1.32