============================================================================= 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. PHE 17 1.000 9.275 30.471 18.537 -99.200 -91.000 TRP 23 1.040 17.024 29.474 10.322 -99.200 -91.000 TRP6 23 1.020 17.782 27.230 10.534 -99.200 -91.000 PHE 25 1.000 20.971 23.444 10.928 -99.200 -91.000 TYR 32 0.840 22.010 30.516 16.864 -99.200 -91.000 PHE 42 1.000 19.781 28.466 23.591 -99.200 -91.000 TYR 47 0.840 23.875 21.271 27.203 -99.200 -91.000 HIS 48 0.900 26.187 26.858 33.432 -99.200 -91.000 HIS 51 0.900 25.453 18.205 29.486 -99.200 -91.000 TYR 54 0.840 28.309 23.719 25.769 -99.200 -91.000 HIS 56 0.900 36.518 28.434 31.521 -99.200 -91.000 PHE 66 1.000 32.649 35.035 15.006 -99.200 -91.000 TRP 102 1.040 13.478 36.400 31.178 -99.200 -91.000 TRP6 102 1.020 13.670 35.587 33.389 -99.200 -91.000 TYR 110 0.840 17.036 39.490 23.721 -99.200 -91.000 TYR 114 0.840 22.804 41.540 19.925 -99.200 -91.000 TYR 117 0.840 20.475 47.646 14.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1iA1 ASN 99 HA 0.02 -0.00 0.16 -0.75 4.76 4.18 2a1iA1 ASN 99 HB2 0.01 -0.05 0.03 -0.04 2.88 2.83 2a1iA1 ASN 99 HB3 0.01 -0.03 -0.08 -0.04 2.79 2.64 2a1iA1 ASN 99 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 2a1iA1 ASN 99 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 2a1iA1 SER 100 H 0.04 0.09 0.01 -0.55 8.46 8.06 2a1iA1 SER 100 HA 0.06 0.26 0.59 -0.75 4.49 4.64 2a1iA1 SER 100 HB2 0.04 -0.05 -0.13 -0.04 3.95 3.77 2a1iA1 SER 100 HB3 0.06 0.01 -0.31 -0.04 3.93 3.64 2a1iA1 ILE 101 H 0.14 0.59 0.26 -0.55 8.25 8.69 2a1iA1 ILE 101 HA 0.11 0.25 0.77 -0.75 4.18 4.56 2a1iA1 ILE 101 HB 0.22 -0.04 0.15 -0.04 1.89 2.17 2a1iA1 ILE 101 HG12 0.09 0.06 -0.00 -0.04 1.49 1.60 2a1iA1 ILE 101 HG13 0.10 0.09 -0.00 -0.04 1.21 1.36 2a1iA1 ILE 101 HG23 0.18 -0.02 -0.20 -0.04 0.93 0.85 2a1iA1 ILE 101 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 2a1iA1 ILE 102 H 0.11 0.41 0.26 -0.55 8.25 8.48 2a1iA1 ILE 102 HA 0.12 0.28 0.88 -0.75 4.18 4.71 2a1iA1 ILE 102 HB 0.09 -0.09 0.07 -0.04 1.89 1.91 2a1iA1 ILE 102 HG12 0.09 0.12 -0.09 -0.04 1.49 1.57 2a1iA1 ILE 102 HG13 0.08 -0.04 -0.09 -0.04 1.21 1.12 2a1iA1 ILE 102 HG23 0.09 0.01 -0.22 -0.04 0.93 0.77 2a1iA1 ILE 102 HD13 0.07 0.02 -0.34 -0.04 0.88 0.59 2a1iA1 VAL 103 H 0.13 0.54 0.35 -0.55 8.24 8.72 2a1iA1 VAL 103 HA -0.22 0.26 0.88 -0.75 4.13 4.29 2a1iA1 VAL 103 HB -0.04 -0.08 -0.11 -0.04 2.12 1.85 2a1iA1 VAL 103 HG13 -0.36 0.04 -0.11 -0.04 0.97 0.51 2a1iA1 VAL 103 HG23 -0.09 0.02 -0.24 -0.04 0.95 0.59 2a1iA1 SER 104 H -0.22 0.57 0.31 -0.55 8.46 8.57 2a1iA1 SER 104 HA 0.04 0.26 0.65 -0.75 4.49 4.68 2a1iA1 SER 104 HB2 -0.06 0.45 0.21 -0.04 3.95 4.50 2a1iA1 SER 104 HB3 -0.12 -0.13 0.28 -0.04 3.93 3.91 2a1iA1 PRO 105 HA -0.40 0.05 0.47 -0.51 4.44 4.04 2a1iA1 PRO 105 HB2 -0.11 0.04 0.02 -0.04 2.28 2.19 2a1iA1 PRO 105 HB3 -0.25 0.02 0.13 -0.04 2.02 1.88 2a1iA1 PRO 105 HG2 -0.04 0.04 0.06 -0.04 2.03 2.06 2a1iA1 PRO 105 HG3 -0.04 0.02 0.08 -0.04 2.03 2.04 2a1iA1 PRO 105 HD2 0.00 0.10 0.29 -0.04 3.68 4.03 2a1iA1 PRO 105 HD3 0.07 0.46 0.39 -0.04 3.65 4.53 2a1iA1 ARG 106 H -0.04 0.13 -0.45 -0.55 8.46 7.55 2a1iA1 ARG 106 HA -0.06 0.09 0.45 -0.75 4.34 4.06 2a1iA1 ARG 106 HB2 -0.03 0.03 0.00 -0.04 1.90 1.86 2a1iA1 ARG 106 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.78 2a1iA1 ARG 106 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 2a1iA1 ARG 106 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 2a1iA1 ARG 106 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 2a1iA1 ARG 106 HD3 0.01 0.08 0.02 -0.04 3.22 3.28 2a1iA1 GLN 107 H -0.04 0.57 -0.30 -0.55 8.47 8.16 2a1iA1 GLN 107 HA -0.09 0.10 0.78 -0.75 4.36 4.41 2a1iA1 GLN 107 HB2 -0.11 0.23 0.07 -0.04 2.15 2.30 2a1iA1 GLN 107 HB3 -0.15 -0.13 0.10 -0.04 2.02 1.80 2a1iA1 GLN 107 HG2 -0.24 -0.01 0.06 -0.04 2.40 2.16 2a1iA1 GLN 107 HG3 -0.82 0.07 0.05 -0.04 2.39 1.65 2a1iA1 GLN 107 HE21 0.07 -0.03 -0.01 -0.04 6.97 6.96 2a1iA1 GLN 107 HE22 -0.04 0.02 -0.12 -0.04 7.69 7.52 2a1iA1 ARG 108 H -0.05 0.45 -0.34 -0.55 8.46 7.97 2a1iA1 ARG 108 HA 0.24 -0.03 0.38 -0.75 4.34 4.18 2a1iA1 ARG 108 HB2 -0.37 0.10 0.20 -0.04 1.90 1.79 2a1iA1 ARG 108 HB3 -0.11 0.02 0.11 -0.04 1.80 1.79 2a1iA1 ARG 108 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 2a1iA1 ARG 108 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 2a1iA1 ARG 108 HD2 -0.21 0.04 0.03 -0.04 3.22 3.04 2a1iA1 ARG 108 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 2a1iA1 GLY 109 H 0.11 0.12 0.14 -0.55 8.43 8.25 2a1iA1 GLY 109 HA2 0.03 -0.02 0.30 -0.51 4.01 3.82 2a1iA1 GLY 109 HA3 0.01 0.18 0.69 -0.51 4.01 4.37 2a1iA1 ASN 110 H -0.04 0.61 -0.21 -0.55 8.53 8.34 2a1iA1 ASN 110 HA -0.09 0.10 0.54 -0.75 4.76 4.55 2a1iA1 ASN 110 HB2 -0.19 0.13 0.09 -0.04 2.88 2.87 2a1iA1 ASN 110 HB3 -0.19 0.02 0.18 -0.04 2.79 2.76 2a1iA1 ASN 110 HD21 -2.31 -0.07 -0.04 -0.04 7.03 4.58 2a1iA1 ASN 110 HD22 -0.62 0.10 0.01 -0.04 7.74 7.19 2a1iA1 PRO 111 HA 0.00 0.11 0.33 -0.51 4.44 4.37 2a1iA1 PRO 111 HB2 0.16 -0.02 0.03 -0.04 2.28 2.41 2a1iA1 PRO 111 HB3 0.06 0.10 0.12 -0.04 2.02 2.27 2a1iA1 PRO 111 HG2 0.04 -0.07 0.06 -0.04 2.03 2.02 2a1iA1 PRO 111 HG3 0.06 0.07 0.10 -0.04 2.03 2.21 2a1iA1 PRO 111 HD2 -0.06 0.03 0.27 -0.04 3.68 3.87 2a1iA1 PRO 111 HD3 0.00 0.34 0.30 -0.04 3.65 4.26 2a1iA1 VAL 112 H -0.13 0.09 -0.46 -0.55 8.24 7.19 2a1iA1 VAL 112 HA 0.12 0.03 0.32 -0.75 4.13 3.84 2a1iA1 VAL 112 HB -0.30 0.04 -0.04 -0.04 2.12 1.79 2a1iA1 VAL 112 HG13 -0.22 0.02 -0.29 -0.04 0.97 0.44 2a1iA1 VAL 112 HG23 -0.25 -0.00 0.01 -0.04 0.95 0.67 2a1iA1 LEU 113 H -0.17 0.48 -0.28 -0.55 8.37 7.85 2a1iA1 LEU 113 HA -0.48 0.06 0.22 -0.75 4.35 3.40 2a1iA1 LEU 113 HB2 -0.18 0.06 0.02 -0.04 1.64 1.50 2a1iA1 LEU 113 HB3 -0.62 0.03 -0.01 -0.04 1.64 1.00 2a1iA1 LEU 113 HG -0.31 -0.03 0.04 -0.04 1.64 1.30 2a1iA1 LEU 113 HD13 -0.26 -0.01 -0.07 -0.04 0.93 0.54 2a1iA1 LEU 113 HD23 -1.12 -0.00 -0.09 -0.04 0.89 -0.36 2a1iA1 LYS 114 H -0.12 0.26 -0.35 -0.55 8.42 7.65 2a1iA1 LYS 114 HA -0.11 0.08 0.41 -0.75 4.32 3.94 2a1iA1 LYS 114 HB2 -0.80 0.06 0.00 -0.04 1.87 1.09 2a1iA1 LYS 114 HB3 -0.50 -0.02 0.04 -0.04 1.79 1.27 2a1iA1 LYS 114 HG2 -0.09 0.00 -0.00 -0.04 1.46 1.33 2a1iA1 LYS 114 HG3 -0.10 -0.02 0.05 -0.04 1.46 1.35 2a1iA1 LYS 114 HD2 -0.14 0.00 0.00 -0.04 1.69 1.51 2a1iA1 LYS 114 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 2a1iA1 LYS 114 HE2 0.02 -0.05 0.08 -0.04 2.99 3.00 2a1iA1 LYS 114 HE3 -0.19 0.00 -0.00 -0.04 2.99 2.77 2a1iA1 PHE 115 H -0.05 0.48 -0.44 -0.55 8.34 7.77 2a1iA1 PHE 115 HA 0.00 0.14 0.61 -0.75 4.62 4.62 2a1iA1 PHE 115 HB2 -0.05 0.12 0.05 -0.04 3.15 3.23 2a1iA1 PHE 115 HB3 -0.02 -0.04 0.17 -0.04 3.06 3.12 2a1iA1 PHE 115 HD2 -0.02 0.09 -0.11 -0.04 7.28 7.20 2a1iA1 PHE 115 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 2a1iA1 PHE 115 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2a1iA1 VAL 116 H -0.02 0.44 -0.36 -0.55 8.24 7.75 2a1iA1 VAL 116 HA 0.03 0.06 0.79 -0.75 4.13 4.26 2a1iA1 VAL 116 HB -0.20 0.10 0.18 -0.04 2.12 2.16 2a1iA1 VAL 116 HG13 0.10 0.02 -0.11 -0.04 0.97 0.94 2a1iA1 VAL 116 HG23 -0.22 0.01 -0.11 -0.04 0.95 0.58 2a1iA1 ARG 117 H 0.07 0.04 0.00 -0.55 8.46 8.02 2a1iA1 ARG 117 HA 0.09 0.27 0.70 -0.75 4.34 4.64 2a1iA1 ARG 117 HB2 0.06 -0.02 -0.10 -0.04 1.90 1.80 2a1iA1 ARG 117 HB3 0.04 -0.01 -0.08 -0.04 1.80 1.70 2a1iA1 ARG 117 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 2a1iA1 ARG 117 HG3 0.02 0.11 -0.38 -0.04 1.67 1.37 2a1iA1 ARG 117 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 2a1iA1 ARG 117 HD3 -0.07 0.12 0.04 -0.04 3.22 3.27 2a1iA1 ASN 118 H 0.05 -0.04 0.09 -0.55 8.53 8.09 2a1iA1 ASN 118 HA 0.02 0.23 0.83 -0.75 4.76 5.09 2a1iA1 ASN 118 HB2 0.01 0.01 0.03 -0.04 2.88 2.90 2a1iA1 ASN 118 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 2a1iA1 ASN 118 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 2a1iA1 ASN 118 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 2a1iA1 VAL 119 H 0.07 0.13 -0.13 -0.55 8.24 7.76 2a1iA1 VAL 119 HA 0.03 0.18 0.55 -0.75 4.13 4.14 2a1iA1 VAL 119 HB 0.06 0.22 0.07 -0.04 2.12 2.43 2a1iA1 VAL 119 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2a1iA1 VAL 119 HG23 0.08 -0.05 -0.11 -0.04 0.95 0.82 2a1iA1 PRO 120 HA -0.02 0.07 0.52 -0.51 4.44 4.50 2a1iA1 PRO 120 HB2 -0.03 0.01 -0.06 -0.04 2.28 2.15 2a1iA1 PRO 120 HB3 -0.05 0.01 0.05 -0.04 2.02 1.99 2a1iA1 PRO 120 HG2 0.02 0.06 -0.25 -0.04 2.03 1.81 2a1iA1 PRO 120 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.95 2a1iA1 PRO 120 HD2 0.03 0.24 0.15 -0.04 3.68 4.05 2a1iA1 PRO 120 HD3 0.01 0.11 0.02 -0.04 3.65 3.75 2a1iA1 TRP 121 H -0.24 0.25 0.24 -0.55 7.97 7.66 2a1iA1 TRP 121 HA -0.03 0.29 0.48 -0.75 4.62 4.60 2a1iA1 TRP 121 HB2 -0.05 0.02 0.05 -0.04 3.23 3.21 2a1iA1 TRP 121 HB3 -0.02 0.04 -0.02 -0.04 3.23 3.18 2a1iA1 TRP 121 HD1 -0.05 0.18 -0.01 -0.04 7.22 7.30 2a1iA1 TRP 121 HE1 -0.08 0.14 0.05 -0.04 10.20 10.27 2a1iA1 TRP 121 HE3 -0.39 0.07 -0.44 -0.04 7.59 6.78 2a1iA1 TRP 121 HZ2 -0.12 -0.01 -0.08 -0.04 7.44 7.20 2a1iA1 TRP 121 HZ3 -2.18 -0.06 -0.16 -0.04 7.13 4.69 2a1iA1 TRP 121 HH2 -0.33 -0.05 -0.06 -0.04 7.19 6.70 2a1iA1 GLU 122 H 0.23 0.66 0.31 -0.55 8.60 9.24 2a1iA1 GLU 122 HA -0.39 0.06 0.66 -0.75 4.29 3.87 2a1iA1 GLU 122 HB2 -0.04 0.04 0.11 -0.04 2.09 2.16 2a1iA1 GLU 122 HB3 -0.14 0.04 -0.05 -0.04 1.99 1.80 2a1iA1 GLU 122 HG2 0.03 -0.00 -0.13 -0.04 2.34 2.20 2a1iA1 GLU 122 HG3 0.06 0.02 -0.20 -0.04 2.34 2.17 2a1iA1 PHE 123 H -0.01 0.08 0.15 -0.55 8.34 8.01 2a1iA1 PHE 123 HA 0.16 0.31 0.81 -0.75 4.62 5.15 2a1iA1 PHE 123 HB2 0.08 -0.05 0.11 -0.04 3.15 3.25 2a1iA1 PHE 123 HB3 0.07 0.03 0.05 -0.04 3.06 3.17 2a1iA1 PHE 123 HD2 0.09 0.10 -0.18 -0.04 7.28 7.24 2a1iA1 PHE 123 HE2 0.10 -0.01 -0.12 -0.04 7.38 7.31 2a1iA1 PHE 123 HZ 0.20 -0.09 -0.04 -0.04 7.32 7.35 2a1iA1 GLY 124 H 0.21 0.72 0.33 -0.55 8.43 9.14 2a1iA1 GLY 124 HA2 0.10 0.08 0.43 -0.51 4.01 4.10 2a1iA1 GLY 124 HA3 0.10 0.04 0.27 -0.51 4.01 3.91 2a1iA1 ASP 125 H 0.06 0.16 0.07 -0.55 8.40 8.14 2a1iA1 ASP 125 HA 0.04 0.10 0.60 -0.75 4.63 4.62 2a1iA1 ASP 125 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 2a1iA1 ASP 125 HB3 0.03 -0.00 0.21 -0.04 2.70 2.90 2a1iA1 VAL 126 H 0.04 0.34 0.22 -0.55 8.24 8.30 2a1iA1 VAL 126 HA 0.07 0.15 0.80 -0.75 4.13 4.40 2a1iA1 VAL 126 HB 0.10 -0.02 -0.08 -0.04 2.12 2.08 2a1iA1 VAL 126 HG13 0.08 -0.03 -0.38 -0.04 0.97 0.60 2a1iA1 VAL 126 HG23 0.02 0.12 -0.35 -0.04 0.95 0.70 2a1iA1 ILE 127 H 0.13 0.09 0.12 -0.55 8.25 8.04 2a1iA1 ILE 127 HA 0.04 0.07 0.53 -0.75 4.18 4.07 2a1iA1 ILE 127 HB 0.16 0.00 0.13 -0.04 1.89 2.15 2a1iA1 ILE 127 HG12 0.04 -0.01 -0.03 -0.04 1.49 1.45 2a1iA1 ILE 127 HG13 0.06 -0.07 -0.03 -0.04 1.21 1.12 2a1iA1 ILE 127 HG23 0.05 0.02 -0.15 -0.04 0.93 0.81 2a1iA1 ILE 127 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 2a1iA1 PRO 128 HA -0.05 0.09 0.49 -0.51 4.44 4.46 2a1iA1 PRO 128 HB2 -0.21 0.02 0.00 -0.04 2.28 2.05 2a1iA1 PRO 128 HB3 -0.25 0.03 0.01 -0.04 2.02 1.76 2a1iA1 PRO 128 HG2 -0.33 0.04 -0.11 -0.04 2.03 1.59 2a1iA1 PRO 128 HG3 -0.88 0.07 -0.02 -0.04 2.03 1.17 2a1iA1 PRO 128 HD2 0.17 -0.07 0.09 -0.04 3.68 3.82 2a1iA1 PRO 128 HD3 0.34 0.16 0.12 -0.04 3.65 4.23 2a1iA1 ASP 129 H -0.05 0.22 0.33 -0.55 8.40 8.36 2a1iA1 ASP 129 HA -0.18 0.08 0.79 -0.75 4.63 4.56 2a1iA1 ASP 129 HB2 0.09 0.04 0.20 -0.04 2.71 3.00 2a1iA1 ASP 129 HB3 -0.30 -0.03 0.07 -0.04 2.70 2.40 2a1iA1 TYR 130 H -0.00 0.43 0.18 -0.55 8.29 8.35 2a1iA1 TYR 130 HA -0.04 0.34 0.86 -0.75 4.56 4.96 2a1iA1 TYR 130 HB2 -0.07 -0.11 0.02 -0.04 3.06 2.85 2a1iA1 TYR 130 HB3 -0.05 0.10 -0.10 -0.04 2.98 2.88 2a1iA1 TYR 130 HD2 -0.08 0.02 -0.21 -0.04 7.15 6.84 2a1iA1 TYR 130 HE2 -0.21 -0.04 -0.13 -0.04 6.85 6.42 2a1iA1 VAL 131 H 0.05 0.73 0.28 -0.55 8.24 8.76 2a1iA1 VAL 131 HA -0.11 0.18 1.09 -0.75 4.13 4.54 2a1iA1 VAL 131 HB 0.10 -0.06 0.20 -0.04 2.12 2.31 2a1iA1 VAL 131 HG13 0.23 -0.01 0.01 -0.04 0.97 1.15 2a1iA1 VAL 131 HG23 0.08 0.00 -0.10 -0.04 0.95 0.90 2a1iA1 LEU 132 H 0.02 0.71 0.28 -0.55 8.37 8.83 2a1iA1 LEU 132 HA 0.08 0.18 0.59 -0.75 4.35 4.45 2a1iA1 LEU 132 HB2 0.01 -0.01 -0.27 -0.04 1.64 1.33 2a1iA1 LEU 132 HB3 0.10 0.06 -0.09 -0.04 1.64 1.66 2a1iA1 LEU 132 HG 0.09 0.07 -0.10 -0.04 1.64 1.67 2a1iA1 LEU 132 HD13 0.06 -0.03 -0.28 -0.04 0.93 0.63 2a1iA1 LEU 132 HD23 -0.07 -0.03 -0.21 -0.04 0.89 0.54 2a1iA1 GLY 133 H 0.11 0.21 0.02 -0.55 8.43 8.23 2a1iA1 GLY 133 HA2 0.09 0.12 0.28 -0.51 4.01 3.99 2a1iA1 GLY 133 HA3 0.10 0.11 0.59 -0.51 4.01 4.31 2a1iA1 GLN 134 H 0.08 0.17 0.14 -0.55 8.47 8.32 2a1iA1 GLN 134 HA 0.08 0.10 0.36 -0.75 4.36 4.15 2a1iA1 GLN 134 HB2 0.05 0.03 0.14 -0.04 2.15 2.33 2a1iA1 GLN 134 HB3 0.06 -0.05 0.15 -0.04 2.02 2.13 2a1iA1 GLN 134 HG2 0.02 0.01 -0.10 -0.04 2.40 2.29 2a1iA1 GLN 134 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2a1iA1 GLN 134 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2a1iA1 GLN 134 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2a1iA1 SER 135 H 0.12 0.02 -0.17 -0.55 8.46 7.89 2a1iA1 SER 135 HA 0.18 0.28 0.79 -0.75 4.49 4.99 2a1iA1 SER 135 HB2 0.05 0.00 -0.02 -0.04 3.95 3.94 2a1iA1 SER 135 HB3 0.08 -0.05 0.26 -0.04 3.93 4.18 2a1iA1 THR 136 H 0.25 0.36 -0.18 -0.55 8.28 8.17 2a1iA1 THR 136 HA 0.08 0.40 0.88 -0.75 4.39 4.99 2a1iA1 THR 136 HB 0.08 -0.05 -0.22 -0.04 4.32 4.10 2a1iA1 THR 136 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 2a1iA1 CYS 137 H -0.18 0.69 0.37 -0.55 8.50 8.83 2a1iA1 CYS 137 HA -0.25 0.13 0.83 -0.75 4.58 4.54 2a1iA1 CYS 137 HB2 -0.74 0.04 0.18 -0.04 2.97 2.42 2a1iA1 CYS 137 HB3 -1.82 0.02 -0.22 -0.04 2.97 0.91 2a1iA1 ALA 138 H -0.11 0.57 0.41 -0.55 8.40 8.72 2a1iA1 ALA 138 HA -0.13 0.29 1.14 -0.75 4.34 4.89 2a1iA1 ALA 138 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.27 2a1iA1 LEU 139 H -0.05 0.67 0.46 -0.55 8.37 8.90 2a1iA1 LEU 139 HA 0.06 0.01 0.93 -0.75 4.35 4.60 2a1iA1 LEU 139 HB2 -0.04 0.04 0.14 -0.04 1.64 1.74 2a1iA1 LEU 139 HB3 0.01 0.03 -0.06 -0.04 1.64 1.58 2a1iA1 LEU 139 HG -0.03 0.01 -0.02 -0.04 1.64 1.55 2a1iA1 LEU 139 HD13 -0.03 0.02 0.06 -0.04 0.93 0.94 2a1iA1 LEU 139 HD23 -0.06 0.04 -0.15 -0.04 0.89 0.67 2a1iA1 PHE 140 H 0.23 0.20 0.18 -0.55 8.34 8.40 2a1iA1 PHE 140 HA -0.00 0.28 0.98 -0.75 4.62 5.13 2a1iA1 PHE 140 HB2 0.18 0.02 -0.02 -0.04 3.15 3.29 2a1iA1 PHE 140 HB3 0.08 0.01 0.10 -0.04 3.06 3.21 2a1iA1 PHE 140 HD2 -0.04 0.04 -0.14 -0.04 7.28 7.10 2a1iA1 PHE 140 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.18 2a1iA1 PHE 140 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.15 2a1iA1 LEU 141 H -0.79 0.71 0.32 -0.55 8.37 8.06 2a1iA1 LEU 141 HA -0.21 0.12 0.71 -0.75 4.35 4.23 2a1iA1 LEU 141 HB2 -0.04 0.09 -0.25 -0.04 1.64 1.40 2a1iA1 LEU 141 HB3 -0.21 -0.01 -0.04 -0.04 1.64 1.34 2a1iA1 LEU 141 HG -0.03 -0.01 -0.39 -0.04 1.64 1.18 2a1iA1 LEU 141 HD13 0.34 -0.01 -0.02 -0.04 0.93 1.20 2a1iA1 LEU 141 HD23 -0.16 -0.00 -0.12 -0.04 0.89 0.57 2a1iA1 SER 142 H -0.15 0.21 0.13 -0.55 8.46 8.10 2a1iA1 SER 142 HA -0.21 0.17 0.89 -0.75 4.49 4.59 2a1iA1 SER 142 HB2 0.16 0.10 0.12 -0.04 3.95 4.28 2a1iA1 SER 142 HB3 0.14 0.08 0.19 -0.04 3.93 4.30 2a1iA1 LEU 143 H -0.08 0.60 0.33 -0.55 8.37 8.67 2a1iA1 LEU 143 HA 0.05 0.11 0.39 -0.75 4.35 4.14 2a1iA1 LEU 143 HB2 -0.04 -0.20 0.20 -0.04 1.64 1.56 2a1iA1 LEU 143 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 2a1iA1 LEU 143 HG -0.16 0.14 -0.02 -0.04 1.64 1.56 2a1iA1 LEU 143 HD13 -0.11 -0.01 0.02 -0.04 0.93 0.79 2a1iA1 LEU 143 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.64 2a1iA1 ARG 144 H 0.05 0.09 -0.16 -0.55 8.46 7.88 2a1iA1 ARG 144 HA 0.03 0.13 0.48 -0.75 4.34 4.23 2a1iA1 ARG 144 HB2 0.05 0.10 0.05 -0.04 1.90 2.05 2a1iA1 ARG 144 HB3 0.09 -0.07 0.04 -0.04 1.80 1.82 2a1iA1 ARG 144 HG2 0.04 0.02 -0.20 -0.04 1.67 1.48 2a1iA1 ARG 144 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 2a1iA1 ARG 144 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 2a1iA1 ARG 144 HD3 0.05 0.04 0.02 -0.04 3.22 3.29 2a1iA1 TYR 145 H 0.20 0.02 -0.26 -0.55 8.29 7.71 2a1iA1 TYR 145 HA 0.08 0.10 0.45 -0.75 4.56 4.43 2a1iA1 TYR 145 HB2 0.06 -0.04 0.11 -0.04 3.06 3.15 2a1iA1 TYR 145 HB3 0.04 0.04 0.15 -0.04 2.98 3.17 2a1iA1 TYR 145 HD2 0.01 -0.00 -0.12 -0.04 7.15 6.99 2a1iA1 TYR 145 HE2 -0.59 0.02 -0.01 -0.04 6.85 6.22 2a1iA1 HIS 146 H 0.26 0.50 -0.13 -0.55 8.41 8.49 2a1iA1 HIS 146 HA 0.15 0.07 0.31 -0.75 4.63 4.41 2a1iA1 HIS 146 HB2 0.09 -0.03 -0.01 -0.04 3.26 3.27 2a1iA1 HIS 146 HB3 0.03 0.02 0.09 -0.04 3.20 3.29 2a1iA1 HIS 146 HD2 -0.00 -0.04 -0.10 -0.04 6.97 6.78 2a1iA1 HIS 146 HE1 0.04 0.04 -0.00 -0.04 7.75 7.78 2a1iA1 ASN 147 H 0.02 0.41 -0.31 -0.55 8.53 8.11 2a1iA1 ASN 147 HA -0.16 0.02 0.41 -0.75 4.76 4.27 2a1iA1 ASN 147 HB2 -0.02 -0.05 0.10 -0.04 2.88 2.86 2a1iA1 ASN 147 HB3 -0.04 0.13 0.14 -0.04 2.79 2.98 2a1iA1 ASN 147 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.93 2a1iA1 ASN 147 HD22 -0.06 -0.03 0.05 -0.04 7.74 7.65 2a1iA1 LEU 148 H -0.18 0.30 -0.25 -0.55 8.37 7.69 2a1iA1 LEU 148 HA -0.28 0.04 0.49 -0.75 4.35 3.84 2a1iA1 LEU 148 HB2 -0.32 0.08 0.21 -0.04 1.64 1.58 2a1iA1 LEU 148 HB3 -0.94 -0.02 0.00 -0.04 1.64 0.64 2a1iA1 LEU 148 HG -0.29 -0.02 0.04 -0.04 1.64 1.34 2a1iA1 LEU 148 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.75 2a1iA1 LEU 148 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.75 2a1iA1 HIS 149 H -0.24 0.40 -0.33 -0.55 8.41 7.69 2a1iA1 HIS 149 HA -0.12 0.16 0.85 -0.75 4.63 4.76 2a1iA1 HIS 149 HB2 -0.37 0.00 0.15 -0.04 3.26 3.00 2a1iA1 HIS 149 HB3 -0.07 -0.10 0.12 -0.04 3.20 3.12 2a1iA1 HIS 149 HD2 -0.11 0.00 -0.01 -0.04 6.97 6.80 2a1iA1 HIS 149 HE1 -0.34 -0.03 -0.02 -0.04 7.75 7.31 2a1iA1 PRO 150 HA -0.31 0.19 0.39 -0.51 4.44 4.20 2a1iA1 PRO 150 HB2 -0.09 -0.03 0.01 -0.04 2.28 2.12 2a1iA1 PRO 150 HB3 -0.19 0.05 0.11 -0.04 2.02 1.96 2a1iA1 PRO 150 HG2 -0.05 -0.04 0.04 -0.04 2.03 1.93 2a1iA1 PRO 150 HG3 -0.09 0.06 0.05 -0.04 2.03 2.00 2a1iA1 PRO 150 HD2 -0.09 0.11 0.07 -0.04 3.68 3.73 2a1iA1 PRO 150 HD3 -0.16 0.35 -0.34 -0.04 3.65 3.46 2a1iA1 ASP 151 H 0.05 0.13 -0.30 -0.55 8.40 7.73 2a1iA1 ASP 151 HA 0.06 0.19 0.82 -0.75 4.63 4.95 2a1iA1 ASP 151 HB2 0.06 0.03 0.03 -0.04 2.71 2.79 2a1iA1 ASP 151 HB3 0.06 -0.01 0.10 -0.04 2.70 2.81 2a1iA1 TYR 152 H 0.25 0.53 -0.22 -0.55 8.29 8.31 2a1iA1 TYR 152 HA 0.09 0.06 0.21 -0.75 4.56 4.16 2a1iA1 TYR 152 HB2 0.16 -0.00 0.10 -0.04 3.06 3.27 2a1iA1 TYR 152 HB3 0.23 0.15 0.16 -0.04 2.98 3.48 2a1iA1 TYR 152 HD2 0.16 -0.02 -0.05 -0.04 7.15 7.19 2a1iA1 TYR 152 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 2a1iA1 ILE 153 H 0.27 0.21 -0.09 -0.55 8.25 8.08 2a1iA1 ILE 153 HA -0.34 0.09 0.30 -0.75 4.18 3.48 2a1iA1 ILE 153 HB 0.23 -0.01 0.02 -0.04 1.89 2.08 2a1iA1 ILE 153 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.32 2a1iA1 ILE 153 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.05 2a1iA1 ILE 153 HG23 0.10 0.03 -0.10 -0.04 0.93 0.92 2a1iA1 ILE 153 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.75 2a1iA1 HIS 154 H 0.15 0.17 -0.23 -0.55 8.41 7.95 2a1iA1 HIS 154 HA -0.03 0.08 0.43 -0.75 4.63 4.35 2a1iA1 HIS 154 HB2 0.02 0.00 0.08 -0.04 3.26 3.32 2a1iA1 HIS 154 HB3 0.00 0.08 0.09 -0.04 3.20 3.33 2a1iA1 HIS 154 HD2 -0.01 0.00 -0.14 -0.04 6.97 6.78 2a1iA1 HIS 154 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 2a1iA1 GLY 155 H 0.03 0.36 -0.14 -0.55 8.43 8.14 2a1iA1 GLY 155 HA2 -0.07 0.04 0.38 -0.51 4.01 3.85 2a1iA1 GLY 155 HA3 -0.04 0.08 0.28 -0.51 4.01 3.82 2a1iA1 ARG 156 H -0.28 0.42 -0.13 -0.55 8.46 7.93 2a1iA1 ARG 156 HA -0.15 0.06 0.50 -0.75 4.34 3.99 2a1iA1 ARG 156 HB2 -0.68 0.08 0.12 -0.04 1.90 1.38 2a1iA1 ARG 156 HB3 -0.27 0.04 0.10 -0.04 1.80 1.63 2a1iA1 ARG 156 HG2 -0.15 -0.07 -0.01 -0.04 1.67 1.40 2a1iA1 ARG 156 HG3 -0.11 0.01 -0.08 -0.04 1.67 1.45 2a1iA1 ARG 156 HD2 -0.12 0.00 0.04 -0.04 3.22 3.10 2a1iA1 ARG 156 HD3 -0.11 -0.03 0.01 -0.04 3.22 3.05 2a1iA1 LEU 157 H -0.15 0.68 -0.04 -0.55 8.37 8.32 2a1iA1 LEU 157 HA -0.08 0.01 0.37 -0.75 4.35 3.90 2a1iA1 LEU 157 HB2 -0.12 0.12 0.18 -0.04 1.64 1.79 2a1iA1 LEU 157 HB3 -0.11 0.04 -0.07 -0.04 1.64 1.47 2a1iA1 LEU 157 HG -0.07 -0.08 -0.04 -0.04 1.64 1.40 2a1iA1 LEU 157 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2a1iA1 LEU 157 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 2a1iA1 GLN 158 H -0.19 0.49 -0.25 -0.55 8.47 7.97 2a1iA1 GLN 158 HA -0.11 0.04 0.43 -0.75 4.36 3.97 2a1iA1 GLN 158 HB2 -0.17 0.04 0.13 -0.04 2.15 2.10 2a1iA1 GLN 158 HB3 -0.12 -0.06 0.00 -0.04 2.02 1.81 2a1iA1 GLN 158 HG2 -0.63 0.33 0.07 -0.04 2.40 2.13 2a1iA1 GLN 158 HG3 -0.44 -0.10 -0.04 -0.04 2.39 1.76 2a1iA1 GLN 158 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.86 2a1iA1 GLN 158 HE22 -0.09 -0.04 -0.01 -0.04 7.69 7.51 2a1iA1 SER 159 H -0.08 0.54 -0.12 -0.55 8.46 8.26 2a1iA1 SER 159 HA -0.03 0.02 0.52 -0.75 4.49 4.25 2a1iA1 SER 159 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.90 2a1iA1 SER 159 HB3 -0.04 0.10 0.14 -0.04 3.93 4.09 2a1iA1 LEU 160 H -0.04 0.34 -0.41 -0.55 8.37 7.71 2a1iA1 LEU 160 HA 0.06 -0.06 0.39 -0.75 4.35 3.98 2a1iA1 LEU 160 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 2a1iA1 LEU 160 HB3 -0.01 0.30 0.18 -0.04 1.64 2.07 2a1iA1 LEU 160 HG 0.11 0.12 -0.20 -0.04 1.64 1.63 2a1iA1 LEU 160 HD13 0.11 -0.04 -0.07 -0.04 0.93 0.89 2a1iA1 LEU 160 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.69 2a1iA1 GLY 161 H -0.02 0.32 -0.09 -0.55 8.43 8.09 2a1iA1 GLY 161 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 2a1iA1 GLY 161 HA3 0.00 -0.03 0.43 -0.51 4.01 3.90 2a1iA1 LYS 162 H 0.00 0.09 0.14 -0.55 8.42 8.09 2a1iA1 LYS 162 HA 0.03 0.33 0.70 -0.75 4.32 4.62 2a1iA1 LYS 162 HB2 -0.00 -0.08 0.05 -0.04 1.87 1.79 2a1iA1 LYS 162 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.82 2a1iA1 LYS 162 HG2 0.00 -0.06 0.03 -0.04 1.46 1.40 2a1iA1 LYS 162 HG3 0.01 0.15 0.04 -0.04 1.46 1.63 2a1iA1 LYS 162 HD2 -0.00 0.03 -0.17 -0.04 1.69 1.51 2a1iA1 LYS 162 HD3 -0.00 -0.09 -0.03 -0.04 1.68 1.51 2a1iA1 LYS 162 HE2 0.00 -0.09 -0.01 -0.04 2.99 2.85 2a1iA1 LYS 162 HE3 0.00 0.12 0.01 -0.04 2.99 3.08 2a1iA1 ASN 163 H 0.01 0.24 -0.12 -0.55 8.53 8.11 2a1iA1 ASN 163 HA -0.09 0.03 0.35 -0.75 4.76 4.29 2a1iA1 ASN 163 HB2 -0.29 -0.01 0.07 -0.04 2.88 2.61 2a1iA1 ASN 163 HB3 -0.28 -0.03 0.05 -0.04 2.79 2.49 2a1iA1 ASN 163 HD21 -0.01 -0.00 0.07 -0.04 7.03 7.04 2a1iA1 ASN 163 HD22 0.02 0.17 0.12 -0.04 7.74 8.01 2a1iA1 PHE 164 H 0.15 0.09 -0.16 -0.55 8.34 7.87 2a1iA1 PHE 164 HA 0.00 0.02 0.63 -0.75 4.62 4.51 2a1iA1 PHE 164 HB2 -0.01 0.03 -0.17 -0.04 3.15 2.96 2a1iA1 PHE 164 HB3 -0.00 0.02 -0.46 -0.04 3.06 2.58 2a1iA1 PHE 164 HD2 0.00 -0.04 -0.19 -0.04 7.28 7.01 2a1iA1 PHE 164 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 2a1iA1 PHE 164 HZ 0.01 -0.07 -0.01 -0.04 7.32 7.21 2a1iA1 ALA 165 H 0.10 0.06 0.25 -0.55 8.40 8.27 2a1iA1 ALA 165 HA 0.05 0.11 0.47 -0.75 4.34 4.21 2a1iA1 ALA 165 HB3 0.05 -0.02 0.13 -0.04 1.41 1.52 2a1iA1 LEU 166 H 0.10 0.56 0.18 -0.55 8.37 8.66 2a1iA1 LEU 166 HA 0.02 0.16 0.84 -0.75 4.35 4.62 2a1iA1 LEU 166 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 2a1iA1 LEU 166 HB3 0.03 -0.11 0.21 -0.04 1.64 1.73 2a1iA1 LEU 166 HG 0.06 0.01 -0.01 -0.04 1.64 1.67 2a1iA1 LEU 166 HD13 0.16 -0.02 -0.05 -0.04 0.93 0.98 2a1iA1 LEU 166 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 2a1iA1 ARG 167 H -0.02 0.30 0.19 -0.55 8.46 8.37 2a1iA1 ARG 167 HA -0.10 0.20 0.91 -0.75 4.34 4.59 2a1iA1 ARG 167 HB2 -0.03 0.09 0.14 -0.04 1.90 2.05 2a1iA1 ARG 167 HB3 -0.06 -0.08 -0.02 -0.04 1.80 1.60 2a1iA1 ARG 167 HG2 0.04 -0.10 -0.11 -0.04 1.67 1.46 2a1iA1 ARG 167 HG3 0.06 -0.01 -0.41 -0.04 1.67 1.28 2a1iA1 ARG 167 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2a1iA1 ARG 167 HD3 0.05 0.23 0.04 -0.04 3.22 3.50 2a1iA1 VAL 168 H -0.16 0.42 0.35 -0.55 8.24 8.30 2a1iA1 VAL 168 HA -0.17 0.18 0.90 -0.75 4.13 4.29 2a1iA1 VAL 168 HB -0.32 -0.02 0.10 -0.04 2.12 1.84 2a1iA1 VAL 168 HG13 -0.32 -0.03 -0.26 -0.04 0.97 0.32 2a1iA1 VAL 168 HG23 -0.67 0.01 -0.25 -0.04 0.95 0.01 2a1iA1 LEU 169 H -0.12 0.91 0.31 -0.55 8.37 8.93 2a1iA1 LEU 169 HA -0.09 0.11 0.99 -0.75 4.35 4.60 2a1iA1 LEU 169 HB2 -0.09 0.07 0.03 -0.04 1.64 1.61 2a1iA1 LEU 169 HB3 -0.12 -0.09 0.14 -0.04 1.64 1.53 2a1iA1 LEU 169 HG -0.08 0.04 -0.09 -0.04 1.64 1.47 2a1iA1 LEU 169 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.62 2a1iA1 LEU 169 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.51 2a1iA1 LEU 170 H -0.09 0.81 0.27 -0.55 8.37 8.81 2a1iA1 LEU 170 HA -0.17 0.17 0.78 -0.75 4.35 4.36 2a1iA1 LEU 170 HB2 -0.08 0.04 -0.07 -0.04 1.64 1.50 2a1iA1 LEU 170 HB3 0.02 -0.01 0.22 -0.04 1.64 1.84 2a1iA1 LEU 170 HG 0.10 -0.12 -0.13 -0.04 1.64 1.46 2a1iA1 LEU 170 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 2a1iA1 LEU 170 HD23 0.01 0.04 -0.09 -0.04 0.89 0.81 2a1iA1 VAL 171 H -0.22 0.75 0.35 -0.55 8.24 8.57 2a1iA1 VAL 171 HA -0.36 0.25 0.94 -0.75 4.13 4.21 2a1iA1 VAL 171 HB -0.25 0.01 0.16 -0.04 2.12 2.01 2a1iA1 VAL 171 HG13 -0.25 -0.03 -0.24 -0.04 0.97 0.42 2a1iA1 VAL 171 HG23 -0.20 0.02 -0.15 -0.04 0.95 0.58 2a1iA1 GLN 172 H -0.47 0.52 0.25 -0.55 8.47 8.23 2a1iA1 GLN 172 HA -0.16 0.32 0.84 -0.75 4.36 4.61 2a1iA1 GLN 172 HB2 0.02 0.02 -0.04 -0.04 2.15 2.10 2a1iA1 GLN 172 HB3 -0.11 -0.16 0.18 -0.04 2.02 1.88 2a1iA1 GLN 172 HG2 0.02 -0.00 -0.36 -0.04 2.40 2.01 2a1iA1 GLN 172 HG3 0.06 0.02 -0.28 -0.04 2.39 2.15 2a1iA1 GLN 172 HE21 0.17 0.04 -0.03 -0.04 6.97 7.11 2a1iA1 GLN 172 HE22 0.11 -0.06 -0.06 -0.04 7.69 7.64 2a1iA1 VAL 173 H -0.40 0.72 0.27 -0.55 8.24 8.28 2a1iA1 VAL 173 HA -0.27 -0.02 0.53 -0.75 4.13 3.62 2a1iA1 VAL 173 HB -1.16 0.03 0.19 -0.04 2.12 1.14 2a1iA1 VAL 173 HG13 -0.45 -0.00 -0.02 -0.04 0.97 0.46 2a1iA1 VAL 173 HG23 -0.88 0.04 -0.03 -0.04 0.95 0.04 2a1iA1 ASP 174 H -0.06 0.07 0.22 -0.55 8.40 8.08 2a1iA1 ASP 174 HA 0.05 0.30 0.86 -0.75 4.63 5.08 2a1iA1 ASP 174 HB2 0.05 0.05 0.16 -0.04 2.71 2.93 2a1iA1 ASP 174 HB3 0.04 0.03 -0.23 -0.04 2.70 2.50 2a1iA1 VAL 175 H 0.01 0.29 -0.05 -0.55 8.24 7.94 2a1iA1 VAL 175 HA 0.03 0.14 0.71 -0.75 4.13 4.25 2a1iA1 VAL 175 HB 0.00 -0.28 -0.17 -0.04 2.12 1.64 2a1iA1 VAL 175 HG13 0.01 0.08 -0.27 -0.04 0.97 0.75 2a1iA1 VAL 175 HG23 0.02 0.05 -0.18 -0.04 0.95 0.80 2a1iA1 LYS 176 H 0.03 0.15 0.11 -0.55 8.42 8.16 2a1iA1 LYS 176 HA 0.06 0.06 0.67 -0.75 4.32 4.36 2a1iA1 LYS 176 HB2 0.04 0.03 0.12 -0.04 1.87 2.01 2a1iA1 LYS 176 HB3 0.03 0.02 0.10 -0.04 1.79 1.90 2a1iA1 LYS 176 HG2 0.03 0.03 -0.06 -0.04 1.46 1.41 2a1iA1 LYS 176 HG3 0.04 -0.14 0.10 -0.04 1.46 1.43 2a1iA1 LYS 176 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2a1iA1 LYS 176 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2a1iA1 LYS 176 HE2 0.04 -0.08 0.08 -0.04 2.99 2.99 2a1iA1 LYS 176 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 2a1iA1 ASP 177 H 0.05 0.12 0.17 -0.55 8.40 8.19 2a1iA1 ASP 177 HA 0.04 0.01 0.37 -0.75 4.63 4.30 2a1iA1 ASP 177 HB2 0.02 0.21 -0.35 -0.04 2.71 2.55 2a1iA1 ASP 177 HB3 0.02 -0.05 0.26 -0.04 2.70 2.89 2a1iA1 PRO 178 HA 0.01 0.14 0.35 -0.51 4.44 4.43 2a1iA1 PRO 178 HB2 -0.06 -0.02 0.03 -0.04 2.28 2.19 2a1iA1 PRO 178 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 2a1iA1 PRO 178 HG2 0.05 0.03 -0.04 -0.04 2.03 2.03 2a1iA1 PRO 178 HG3 0.05 0.08 0.03 -0.04 2.03 2.16 2a1iA1 PRO 178 HD2 0.07 0.06 0.18 -0.04 3.68 3.96 2a1iA1 PRO 178 HD3 0.07 0.21 0.12 -0.04 3.65 4.01 2a1iA1 GLN 179 H 0.03 0.14 -0.44 -0.55 8.47 7.66 2a1iA1 GLN 179 HA 0.02 0.07 0.06 -0.75 4.36 3.75 2a1iA1 GLN 179 HB2 0.02 0.06 -0.01 -0.04 2.15 2.18 2a1iA1 GLN 179 HB3 0.04 0.03 0.04 -0.04 2.02 2.10 2a1iA1 GLN 179 HG2 0.02 -0.02 0.00 -0.04 2.40 2.36 2a1iA1 GLN 179 HG3 0.02 0.07 -0.01 -0.04 2.39 2.44 2a1iA1 GLN 179 HE21 0.05 -0.04 0.06 -0.04 6.97 7.01 2a1iA1 GLN 179 HE22 0.05 0.05 0.02 -0.04 7.69 7.78 2a1iA1 GLN 180 H 0.01 0.17 -0.16 -0.55 8.47 7.94 2a1iA1 GLN 180 HA 0.01 0.11 0.41 -0.75 4.36 4.13 2a1iA1 GLN 180 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 2a1iA1 GLN 180 HB3 0.01 0.06 -0.03 -0.04 2.02 2.03 2a1iA1 GLN 180 HG2 0.01 -0.00 0.03 -0.04 2.40 2.40 2a1iA1 GLN 180 HG3 0.01 0.03 0.02 -0.04 2.39 2.40 2a1iA1 GLN 180 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 2a1iA1 GLN 180 HE22 0.01 -0.06 -0.04 -0.04 7.69 7.56 2a1iA1 ALA 181 H 0.02 0.12 -0.12 -0.55 8.40 7.87 2a1iA1 ALA 181 HA 0.08 0.08 0.47 -0.75 4.34 4.21 2a1iA1 ALA 181 HB3 0.07 0.03 0.06 -0.04 1.41 1.54 2a1iA1 LEU 182 H -0.02 0.67 -0.12 -0.55 8.37 8.35 2a1iA1 LEU 182 HA -0.08 -0.00 0.38 -0.75 4.35 3.89 2a1iA1 LEU 182 HB2 -0.03 0.08 0.03 -0.04 1.64 1.68 2a1iA1 LEU 182 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.50 2a1iA1 LEU 182 HG -0.08 0.10 0.01 -0.04 1.64 1.64 2a1iA1 LEU 182 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 2a1iA1 LEU 182 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 2a1iA1 LYS 183 H -0.01 0.50 -0.17 -0.55 8.42 8.19 2a1iA1 LYS 183 HA -0.01 0.04 0.55 -0.75 4.32 4.14 2a1iA1 LYS 183 HB2 0.00 -0.02 0.12 -0.04 1.87 1.92 2a1iA1 LYS 183 HB3 0.00 0.13 0.23 -0.04 1.79 2.11 2a1iA1 LYS 183 HG2 0.00 0.02 -0.33 -0.04 1.46 1.12 2a1iA1 LYS 183 HG3 0.00 -0.03 0.00 -0.04 1.46 1.40 2a1iA1 LYS 183 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2a1iA1 LYS 183 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2a1iA1 LYS 183 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2a1iA1 LYS 183 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2a1iA1 GLU 184 H 0.00 0.45 -0.13 -0.55 8.60 8.38 2a1iA1 GLU 184 HA 0.01 0.04 0.49 -0.75 4.29 4.07 2a1iA1 GLU 184 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 2a1iA1 GLU 184 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 2a1iA1 GLU 184 HG2 0.04 0.48 0.33 -0.04 2.34 3.14 2a1iA1 GLU 184 HG3 0.07 -0.05 -0.09 -0.04 2.34 2.22 2a1iA1 LEU 185 H -0.04 0.50 -0.10 -0.55 8.37 8.17 2a1iA1 LEU 185 HA -0.06 0.03 0.46 -0.75 4.35 4.03 2a1iA1 LEU 185 HB2 -0.12 0.06 0.10 -0.04 1.64 1.64 2a1iA1 LEU 185 HB3 -0.13 -0.03 -0.04 -0.04 1.64 1.40 2a1iA1 LEU 185 HG -0.23 0.10 0.00 -0.04 1.64 1.47 2a1iA1 LEU 185 HD13 -0.35 -0.03 -0.15 -0.04 0.93 0.35 2a1iA1 LEU 185 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 2a1iA1 ALA 186 H -0.04 0.55 -0.22 -0.55 8.40 8.15 2a1iA1 ALA 186 HA -0.04 0.02 0.47 -0.75 4.34 4.03 2a1iA1 ALA 186 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 2a1iA1 LYS 187 H -0.01 0.51 -0.09 -0.55 8.42 8.27 2a1iA1 LYS 187 HA -0.00 0.01 0.46 -0.75 4.32 4.04 2a1iA1 LYS 187 HB2 0.00 0.14 0.16 -0.04 1.87 2.14 2a1iA1 LYS 187 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 2a1iA1 LYS 187 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 2a1iA1 LYS 187 HG3 -0.00 0.23 0.13 -0.04 1.46 1.78 2a1iA1 LYS 187 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 2a1iA1 LYS 187 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2a1iA1 LYS 187 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2a1iA1 LYS 187 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 2a1iA1 MET 188 H -0.00 0.46 -0.23 -0.55 8.47 8.16 2a1iA1 MET 188 HA 0.03 0.02 0.43 -0.75 4.52 4.24 2a1iA1 MET 188 HB2 0.03 0.06 0.12 -0.04 2.15 2.32 2a1iA1 MET 188 HB3 -0.01 0.11 0.10 -0.04 2.03 2.19 2a1iA1 MET 188 HG2 0.01 0.02 -0.21 -0.04 2.63 2.41 2a1iA1 MET 188 HG3 0.11 -0.02 -0.00 -0.04 2.56 2.61 2a1iA1 MET 188 HE3 0.09 -0.00 -0.07 -0.04 2.10 2.08 2a1iA1 CYS 189 H -0.03 0.60 -0.12 -0.55 8.50 8.41 2a1iA1 CYS 189 HA -0.03 0.00 0.48 -0.75 4.58 4.27 2a1iA1 CYS 189 HB2 -0.04 0.05 0.14 -0.04 2.97 3.08 2a1iA1 CYS 189 HB3 -0.04 0.29 -0.02 -0.04 2.97 3.15 2a1iA1 ILE 190 H -0.01 0.53 -0.14 -0.55 8.25 8.08 2a1iA1 ILE 190 HA -0.01 0.03 0.44 -0.75 4.18 3.89 2a1iA1 ILE 190 HB -0.01 0.08 0.22 -0.04 1.89 2.14 2a1iA1 ILE 190 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.46 2a1iA1 ILE 190 HG13 -0.01 0.08 0.08 -0.04 1.21 1.31 2a1iA1 ILE 190 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.79 2a1iA1 ILE 190 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 2a1iA1 LEU 191 H -0.00 0.49 -0.12 -0.55 8.37 8.19 2a1iA1 LEU 191 HA 0.00 0.01 0.30 -0.75 4.35 3.91 2a1iA1 LEU 191 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 2a1iA1 LEU 191 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2a1iA1 LEU 191 HG 0.01 0.12 0.11 -0.04 1.64 1.83 2a1iA1 LEU 191 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.84 2a1iA1 LEU 191 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 2a1iA1 ALA 192 H -0.01 0.41 -0.25 -0.55 8.40 8.01 2a1iA1 ALA 192 HA -0.01 0.13 0.74 -0.75 4.34 4.44 2a1iA1 ALA 192 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.33 2a1iA1 ASP 193 H -0.01 0.31 -0.47 -0.55 8.40 7.68 2a1iA1 ASP 193 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 2a1iA1 ASP 193 HB2 -0.00 -0.02 -0.12 -0.04 2.71 2.52 2a1iA1 ASP 193 HB3 -0.00 0.19 0.14 -0.04 2.70 2.98 2a1iA1 CYS 194 H -0.03 0.59 0.09 -0.55 8.50 8.61 2a1iA1 CYS 194 HA -0.03 0.21 0.64 -0.75 4.58 4.65 2a1iA1 CYS 194 HB2 -0.06 -0.07 -0.15 -0.04 2.97 2.65 2a1iA1 CYS 194 HB3 -0.04 0.18 -0.17 -0.04 2.97 2.90 2a1iA1 THR 195 H -0.06 0.74 0.35 -0.55 8.28 8.76 2a1iA1 THR 195 HA -0.03 0.06 0.56 -0.75 4.39 4.22 2a1iA1 THR 195 HB -0.10 0.00 0.22 -0.04 4.32 4.40 2a1iA1 THR 195 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2a1iA1 LEU 196 H -0.05 0.19 0.20 -0.55 8.37 8.17 2a1iA1 LEU 196 HA -0.11 0.22 1.05 -0.75 4.35 4.76 2a1iA1 LEU 196 HB2 -0.07 0.07 0.01 -0.04 1.64 1.61 2a1iA1 LEU 196 HB3 -0.06 -0.03 0.13 -0.04 1.64 1.63 2a1iA1 LEU 196 HG -0.11 0.02 -0.04 -0.04 1.64 1.47 2a1iA1 LEU 196 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.64 2a1iA1 LEU 196 HD23 -0.12 -0.01 -0.32 -0.04 0.89 0.40 2a1iA1 ILE 197 H -0.16 0.72 0.33 -0.55 8.25 8.58 2a1iA1 ILE 197 HA -0.17 0.16 0.92 -0.75 4.18 4.34 2a1iA1 ILE 197 HB -0.28 -0.02 0.02 -0.04 1.89 1.57 2a1iA1 ILE 197 HG12 -0.12 -0.03 -0.41 -0.04 1.49 0.89 2a1iA1 ILE 197 HG13 -0.11 0.01 -0.15 -0.04 1.21 0.93 2a1iA1 ILE 197 HG23 -1.02 -0.02 -0.26 -0.04 0.93 -0.41 2a1iA1 ILE 197 HD13 -0.09 0.05 -0.05 -0.04 0.88 0.74 2a1iA1 LEU 198 H -0.13 0.22 0.14 -0.55 8.37 8.05 2a1iA1 LEU 198 HA -0.28 0.21 0.97 -0.75 4.35 4.50 2a1iA1 LEU 198 HB2 -0.02 0.00 0.16 -0.04 1.64 1.74 2a1iA1 LEU 198 HB3 -0.52 -0.02 -0.01 -0.04 1.64 1.05 2a1iA1 LEU 198 HG -0.26 -0.00 -0.05 -0.04 1.64 1.29 2a1iA1 LEU 198 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2a1iA1 LEU 198 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 2a1iA1 ALA 199 H -0.24 0.83 0.35 -0.55 8.40 8.80 2a1iA1 ALA 199 HA 0.23 0.17 0.86 -0.75 4.34 4.85 2a1iA1 ALA 199 HB3 0.13 -0.00 -0.09 -0.04 1.41 1.41 2a1iA1 TRP 200 H 0.36 0.17 0.13 -0.55 7.97 8.08 2a1iA1 TRP 200 HA 0.02 0.20 0.81 -0.75 4.62 4.90 2a1iA1 TRP 200 HB2 0.01 -0.00 0.07 -0.04 3.23 3.27 2a1iA1 TRP 200 HB3 0.01 0.05 0.18 -0.04 3.23 3.43 2a1iA1 TRP 200 HD1 0.06 0.04 -0.04 -0.04 7.22 7.24 2a1iA1 TRP 200 HE1 0.03 0.06 -0.06 -0.04 10.20 10.19 2a1iA1 TRP 200 HE3 0.01 0.06 0.08 -0.04 7.59 7.69 2a1iA1 TRP 200 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.40 2a1iA1 TRP 200 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.09 2a1iA1 TRP 200 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 2a1iA1 SER 201 H 0.12 0.18 -0.07 -0.55 8.46 8.14 2a1iA1 SER 201 HA 0.06 0.22 0.36 -0.75 4.49 4.38 2a1iA1 SER 201 HB2 -0.05 0.06 0.16 -0.04 3.95 4.07 2a1iA1 SER 201 HB3 0.05 0.24 -0.05 -0.04 3.93 4.14 2a1iA1 PRO 202 HA 0.06 0.06 0.45 -0.51 4.44 4.50 2a1iA1 PRO 202 HB2 0.01 0.10 -0.07 -0.04 2.28 2.28 2a1iA1 PRO 202 HB3 0.13 -0.02 -0.23 -0.04 2.02 1.86 2a1iA1 PRO 202 HG2 0.09 0.13 0.04 -0.04 2.03 2.25 2a1iA1 PRO 202 HG3 0.08 0.04 0.03 -0.04 2.03 2.14 2a1iA1 PRO 202 HD2 -0.03 0.15 0.20 -0.04 3.68 3.96 2a1iA1 PRO 202 HD3 0.05 0.18 0.11 -0.04 3.65 3.95 2a1iA1 GLU 203 H -0.45 0.14 -0.18 -0.55 8.60 7.56 2a1iA1 GLU 203 HA -0.78 0.16 0.29 -0.75 4.29 3.21 2a1iA1 GLU 203 HB2 -1.44 0.06 0.05 -0.04 2.09 0.72 2a1iA1 GLU 203 HB3 -0.43 -0.06 0.05 -0.04 1.99 1.51 2a1iA1 GLU 203 HG2 -0.20 -0.00 -0.26 -0.04 2.34 1.83 2a1iA1 GLU 203 HG3 -0.24 0.05 0.03 -0.04 2.34 2.14 2a1iA1 GLU 204 H -0.11 0.02 -0.24 -0.55 8.60 7.72 2a1iA1 GLU 204 HA -0.12 0.14 0.44 -0.75 4.29 4.00 2a1iA1 GLU 204 HB2 0.04 -0.05 0.10 -0.04 2.09 2.15 2a1iA1 GLU 204 HB3 0.14 -0.05 0.05 -0.04 1.99 2.08 2a1iA1 GLU 204 HG2 -0.19 0.06 0.07 -0.04 2.34 2.23 2a1iA1 GLU 204 HG3 -0.04 0.05 0.05 -0.04 2.34 2.36 2a1iA1 ALA 205 H 0.06 0.34 -0.26 -0.55 8.40 7.99 2a1iA1 ALA 205 HA 0.28 0.03 0.36 -0.75 4.34 4.26 2a1iA1 ALA 205 HB3 0.16 0.02 0.02 -0.04 1.41 1.56 2a1iA1 GLY 206 H 0.01 0.48 -0.15 -0.55 8.43 8.23 2a1iA1 GLY 206 HA2 -0.07 -0.01 0.29 -0.51 4.01 3.71 2a1iA1 GLY 206 HA3 0.06 0.15 0.17 -0.51 4.01 3.88 2a1iA1 ARG 207 H -0.04 0.49 -0.13 -0.55 8.46 8.23 2a1iA1 ARG 207 HA -0.02 0.04 0.51 -0.75 4.34 4.11 2a1iA1 ARG 207 HB2 -0.18 0.07 0.16 -0.04 1.90 1.92 2a1iA1 ARG 207 HB3 -0.15 -0.04 -0.02 -0.04 1.80 1.55 2a1iA1 ARG 207 HG2 -0.03 0.09 0.07 -0.04 1.67 1.76 2a1iA1 ARG 207 HG3 -0.08 -0.08 -0.01 -0.04 1.67 1.46 2a1iA1 ARG 207 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.17 2a1iA1 ARG 207 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2a1iA1 TYR 208 H -0.02 0.46 -0.14 -0.55 8.29 8.04 2a1iA1 TYR 208 HA 0.05 0.03 0.53 -0.75 4.56 4.42 2a1iA1 TYR 208 HB2 0.04 0.08 0.09 -0.04 3.06 3.24 2a1iA1 TYR 208 HB3 0.17 -0.03 -0.11 -0.04 2.98 2.97 2a1iA1 TYR 208 HD2 0.05 -0.04 -0.11 -0.04 7.15 7.01 2a1iA1 TYR 208 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 2a1iA1 LEU 209 H 0.07 0.50 -0.20 -0.55 8.37 8.20 2a1iA1 LEU 209 HA 0.08 -0.01 0.34 -0.75 4.35 4.00 2a1iA1 LEU 209 HB2 -0.11 0.14 0.16 -0.04 1.64 1.80 2a1iA1 LEU 209 HB3 -0.11 0.03 -0.07 -0.04 1.64 1.44 2a1iA1 LEU 209 HG -0.48 0.00 -0.09 -0.04 1.64 1.04 2a1iA1 LEU 209 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.48 2a1iA1 LEU 209 HD23 -0.83 -0.01 -0.18 -0.04 0.89 -0.16 2a1iA1 GLU 210 H 0.02 0.49 -0.11 -0.55 8.60 8.46 2a1iA1 GLU 210 HA 0.03 0.05 0.33 -0.75 4.29 3.95 2a1iA1 GLU 210 HB2 0.01 0.09 0.14 -0.04 2.09 2.29 2a1iA1 GLU 210 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.90 2a1iA1 GLU 210 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2a1iA1 GLU 210 HG3 0.02 0.14 0.11 -0.04 2.34 2.57 2a1iA1 THR 211 H 0.04 0.52 -0.22 -0.55 8.28 8.07 2a1iA1 THR 211 HA -0.01 0.01 0.47 -0.75 4.39 4.11 2a1iA1 THR 211 HB 0.02 0.08 0.16 -0.04 4.32 4.53 2a1iA1 THR 211 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 2a1iA1 TYR 212 H 0.22 0.54 -0.04 -0.55 8.29 8.46 2a1iA1 TYR 212 HA 0.19 0.00 0.52 -0.75 4.56 4.51 2a1iA1 TYR 212 HB2 0.05 0.06 0.09 -0.04 3.06 3.22 2a1iA1 TYR 212 HB3 0.06 -0.01 -0.06 -0.04 2.98 2.94 2a1iA1 TYR 212 HD2 0.08 0.12 -0.05 -0.04 7.15 7.25 2a1iA1 TYR 212 HE2 -0.00 -0.04 -0.08 -0.04 6.85 6.68 2a1iA1 LYS 213 H 0.14 0.49 -0.21 -0.55 8.42 8.29 2a1iA1 LYS 213 HA 0.10 0.20 0.43 -0.75 4.32 4.30 2a1iA1 LYS 213 HB2 0.08 -0.08 0.06 -0.04 1.87 1.89 2a1iA1 LYS 213 HB3 0.05 0.04 0.08 -0.04 1.79 1.92 2a1iA1 LYS 213 HG2 0.05 -0.05 -0.07 -0.04 1.46 1.35 2a1iA1 LYS 213 HG3 0.03 -0.00 -0.12 -0.04 1.46 1.33 2a1iA1 LYS 213 HD2 0.07 0.15 0.01 -0.04 1.69 1.88 2a1iA1 LYS 213 HD3 0.08 -0.10 -0.12 -0.04 1.68 1.50 2a1iA1 LYS 213 HE2 0.05 0.23 -0.41 -0.04 2.99 2.83 2a1iA1 LYS 213 HE3 0.04 -0.06 -0.11 -0.04 2.99 2.82 2a1iA1 ALA 214 H -0.03 0.30 -0.53 -0.55 8.40 7.59 2a1iA1 ALA 214 HA -0.16 0.00 0.37 -0.75 4.34 3.80 2a1iA1 ALA 214 HB3 -0.48 -0.00 0.10 -0.04 1.41 0.98 2a1iA1 TYR 215 H 0.09 0.47 -0.35 -0.55 8.29 7.95 2a1iA1 TYR 215 HA 0.02 0.11 0.95 -0.75 4.56 4.89 2a1iA1 TYR 215 HB2 0.04 0.02 -0.01 -0.04 3.06 3.07 2a1iA1 TYR 215 HB3 0.03 -0.00 -0.11 -0.04 2.98 2.85 2a1iA1 TYR 215 HD2 -0.02 0.07 -0.00 -0.04 7.15 7.15 2a1iA1 TYR 215 HE2 -0.05 -0.04 -0.04 -0.04 6.85 6.69 2a1iA1 GLU 216 H 0.13 0.15 0.13 -0.55 8.60 8.47 2a1iA1 GLU 216 HA 0.10 0.10 0.74 -0.75 4.29 4.47 2a1iA1 GLU 216 HB2 0.07 -0.02 0.14 -0.04 2.09 2.24 2a1iA1 GLU 216 HB3 0.06 -0.04 -0.28 -0.04 1.99 1.69 2a1iA1 GLU 216 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 2a1iA1 GLU 216 HG3 0.05 0.08 0.02 -0.04 2.34 2.45 2a1iA1 GLN 217 H 0.10 0.16 0.06 -0.55 8.47 8.24 2a1iA1 GLN 217 HA 0.07 0.10 0.40 -0.75 4.36 4.18 2a1iA1 GLN 217 HB2 0.08 -0.11 0.03 -0.04 2.15 2.10 2a1iA1 GLN 217 HB3 0.06 0.03 -0.04 -0.04 2.02 2.03 2a1iA1 GLN 217 HG2 0.11 0.04 -0.01 -0.04 2.40 2.50 2a1iA1 GLN 217 HG3 0.09 0.00 -0.03 -0.04 2.39 2.41 2a1iA1 GLN 217 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 2a1iA1 GLN 217 HE22 0.05 -0.00 0.02 -0.04 7.69 7.71 2a1iA1 LYS 218 H 0.06 0.03 -0.31 -0.55 8.42 7.64 2a1iA1 LYS 218 HA 0.04 0.23 0.75 -0.75 4.32 4.58 2a1iA1 LYS 218 HB2 0.04 -0.11 0.06 -0.04 1.87 1.81 2a1iA1 LYS 218 HB3 0.03 0.01 0.10 -0.04 1.79 1.89 2a1iA1 LYS 218 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2a1iA1 LYS 218 HG3 0.03 0.14 0.03 -0.04 1.46 1.62 2a1iA1 LYS 218 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.59 2a1iA1 LYS 218 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2a1iA1 LYS 218 HE2 0.03 0.05 -0.08 -0.04 2.99 2.95 2a1iA1 LYS 218 HE3 0.04 -0.04 -0.47 -0.04 2.99 2.48 2a1iA1 PRO 219 HA 0.04 -0.03 0.50 -0.51 4.44 4.45 2a1iA1 PRO 219 HB2 0.04 0.12 0.04 -0.04 2.28 2.44 2a1iA1 PRO 219 HB3 0.05 0.00 0.14 -0.04 2.02 2.18 2a1iA1 PRO 219 HG2 0.03 0.02 -0.04 -0.04 2.03 2.00 2a1iA1 PRO 219 HG3 0.04 0.01 0.04 -0.04 2.03 2.09 2a1iA1 PRO 219 HD2 0.04 0.14 -0.03 -0.04 3.68 3.78 2a1iA1 PRO 219 HD3 0.06 0.59 -0.12 -0.04 3.65 4.14 2a1iA1 ALA 220 H 0.03 0.08 0.15 -0.55 8.40 8.11 2a1iA1 ALA 220 HA 0.02 0.04 0.46 -0.75 4.34 4.11 2a1iA1 ALA 220 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2a1iA1 ASP 221 H 0.01 0.20 0.07 -0.55 8.40 8.14 2a1iA1 ASP 221 HA 0.01 0.16 0.68 -0.75 4.63 4.73 2a1iA1 ASP 221 HB2 0.01 0.19 0.06 -0.04 2.71 2.93 2a1iA1 ASP 221 HB3 0.01 0.02 0.20 -0.04 2.70 2.89 2a1iA1 LEU 222 H 0.01 0.26 -0.06 -0.55 8.37 8.03 2a1iA1 LEU 222 HA 0.01 0.11 0.36 -0.75 4.35 4.08 2a1iA1 LEU 222 HB2 0.01 0.01 0.06 -0.04 1.64 1.67 2a1iA1 LEU 222 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 2a1iA1 LEU 222 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 2a1iA1 LEU 222 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 2a1iA1 LEU 222 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 2a1iA1 LEU 223 H 0.01 0.11 -0.10 -0.55 8.37 7.85 2a1iA1 LEU 223 HA 0.01 0.10 0.27 -0.75 4.35 3.97 2a1iA1 LEU 223 HB2 0.01 -0.02 0.05 -0.04 1.64 1.63 2a1iA1 LEU 223 HB3 0.01 0.07 -0.03 -0.04 1.64 1.64 2a1iA1 LEU 223 HG 0.01 -0.05 0.04 -0.04 1.64 1.61 2a1iA1 LEU 223 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 2a1iA1 LEU 223 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 2a1iA1 MET 224 H 0.01 0.09 -0.14 -0.55 8.47 7.87 2a1iA1 MET 224 HA 0.01 0.08 0.56 -0.75 4.52 4.42 2a1iA1 MET 224 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 2a1iA1 MET 224 HB3 0.01 0.09 -0.02 -0.04 2.03 2.07 2a1iA1 MET 224 HG2 0.01 0.03 0.02 -0.04 2.63 2.64 2a1iA1 MET 224 HG3 0.00 0.02 0.04 -0.04 2.56 2.58 2a1iA1 MET 224 HE3 0.01 0.01 0.00 -0.04 2.10 2.07 2a1iA1 GLU 225 H 0.01 0.22 -0.23 -0.55 8.60 8.05 2a1iA1 GLU 225 HA 0.01 0.03 0.34 -0.75 4.29 3.91 2a1iA1 GLU 225 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2a1iA1 GLU 225 HB3 0.01 0.22 0.19 -0.04 1.99 2.37 2a1iA1 GLU 225 HG2 0.01 0.03 -0.16 -0.04 2.34 2.18 2a1iA1 GLU 225 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2a1iA1 LYS 226 H 0.01 0.34 -0.24 -0.55 8.42 7.97 2a1iA1 LYS 226 HA 0.00 0.01 0.30 -0.75 4.32 3.88 2a1iA1 LYS 226 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 2a1iA1 LYS 226 HB3 0.00 0.07 0.05 -0.04 1.79 1.88 2a1iA1 LYS 226 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.35 2a1iA1 LYS 226 HG3 0.00 0.02 -0.03 -0.04 1.46 1.42 2a1iA1 LYS 226 HD2 0.00 0.04 0.06 -0.04 1.69 1.76 2a1iA1 LYS 226 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 2a1iA1 LYS 226 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2a1iA1 LYS 226 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2a1iA1 LEU 227 H 0.00 0.26 -0.48 -0.55 8.37 7.61 2a1iA1 LEU 227 HA 0.00 0.06 0.35 -0.75 4.35 4.01 2a1iA1 LEU 227 HB2 0.00 0.18 0.16 -0.04 1.64 1.93 2a1iA1 LEU 227 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 2a1iA1 LEU 227 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 2a1iA1 LEU 227 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2a1iA1 LEU 227 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85