============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 6 0.840 16.419 48.913 91.465 -99.200 -91.000 PHE 9 1.000 17.491 45.207 85.525 -99.200 -91.000 HIS 12 0.900 23.702 34.368 81.912 -99.200 -91.000 TYR 17 0.840 20.271 53.015 93.330 -99.200 -91.000 HIS 29 0.900 28.011 36.884 86.195 -99.200 -91.000 TYR 32 0.840 27.009 35.276 80.201 -99.200 -91.000 HIS 33 0.900 24.993 41.264 74.316 -99.200 -91.000 HIS 38 0.900 20.126 40.750 76.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdtR1 PRO 107 HA -0.17 -0.06 0.18 -0.51 4.44 3.87 1xdtR1 PRO 107 HB2 -0.17 -0.00 -0.10 -0.04 2.28 1.96 1xdtR1 PRO 107 HB3 -0.37 0.03 0.01 -0.04 2.02 1.64 1xdtR1 PRO 107 HG2 -0.54 0.04 -0.01 -0.04 2.03 1.48 1xdtR1 PRO 107 HG3 -0.27 0.04 0.03 -0.04 2.03 1.78 1xdtR1 PRO 107 HD2 -0.07 0.01 0.05 -0.04 3.68 3.62 1xdtR1 PRO 107 HD3 -0.10 0.06 0.04 -0.04 3.65 3.61 1xdtR1 CYS 108 H 0.05 0.22 0.05 -0.55 8.50 8.27 1xdtR1 CYS 108 HA 0.20 0.09 0.32 -0.75 4.58 4.43 1xdtR1 CYS 108 HB2 0.09 -0.01 0.04 -0.04 2.97 3.05 1xdtR1 CYS 108 HB3 0.11 0.08 -0.06 -0.04 2.97 3.06 1xdtR1 LEU 109 H 0.00 -0.00 -0.22 -0.55 8.37 7.60 1xdtR1 LEU 109 HA 0.01 0.12 0.37 -0.75 4.35 4.09 1xdtR1 LEU 109 HB2 -0.02 -0.12 0.06 -0.04 1.64 1.52 1xdtR1 LEU 109 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.61 1xdtR1 LEU 109 HG 0.01 -0.08 0.02 -0.04 1.64 1.55 1xdtR1 LEU 109 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1xdtR1 LEU 109 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1xdtR1 ARG 110 H -0.06 -0.07 -0.25 -0.55 8.46 7.53 1xdtR1 ARG 110 HA -0.04 0.16 0.48 -0.75 4.34 4.19 1xdtR1 ARG 110 HB2 -0.12 -0.17 0.19 -0.04 1.90 1.76 1xdtR1 ARG 110 HB3 -0.08 0.07 0.09 -0.04 1.80 1.84 1xdtR1 ARG 110 HG2 -0.06 0.04 0.02 -0.04 1.67 1.63 1xdtR1 ARG 110 HG3 -0.04 0.04 -0.05 -0.04 1.67 1.58 1xdtR1 ARG 110 HD2 -0.06 -0.20 0.03 -0.04 3.22 2.95 1xdtR1 ARG 110 HD3 -0.08 0.02 0.04 -0.04 3.22 3.15 1xdtR1 LYS 111 H -0.21 0.02 0.07 -0.55 8.42 7.74 1xdtR1 LYS 111 HA -0.15 0.06 0.24 -0.75 4.32 3.71 1xdtR1 LYS 111 HB2 -0.33 -0.06 0.14 -0.04 1.87 1.58 1xdtR1 LYS 111 HB3 -0.88 -0.01 0.11 -0.04 1.79 0.97 1xdtR1 LYS 111 HG2 -0.34 0.04 -0.18 -0.04 1.46 0.94 1xdtR1 LYS 111 HG3 -0.18 -0.00 0.03 -0.04 1.46 1.27 1xdtR1 LYS 111 HD2 -0.20 -0.02 0.00 -0.04 1.69 1.43 1xdtR1 LYS 111 HD3 -0.50 -0.01 -0.03 -0.04 1.68 1.10 1xdtR1 LYS 111 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1xdtR1 LYS 111 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1xdtR1 TYR 112 H -0.31 0.38 -0.06 -0.55 8.29 7.75 1xdtR1 TYR 112 HA 0.00 0.22 0.73 -0.75 4.56 4.76 1xdtR1 TYR 112 HB2 0.04 -0.08 0.08 -0.04 3.06 3.06 1xdtR1 TYR 112 HB3 -0.01 -0.04 0.14 -0.04 2.98 3.02 1xdtR1 TYR 112 HD2 -0.01 0.00 -0.19 -0.04 7.15 6.91 1xdtR1 TYR 112 HE2 0.14 -0.00 -0.11 -0.04 6.85 6.83 1xdtR1 LYS 113 H 0.05 0.39 -0.49 -0.55 8.42 7.82 1xdtR1 LYS 113 HA 0.09 0.07 0.59 -0.75 4.32 4.32 1xdtR1 ASP 114 H 0.06 0.13 0.18 -0.55 8.40 8.23 1xdtR1 ASP 114 HA 0.02 0.08 0.32 -0.75 4.63 4.30 1xdtR1 ASP 114 HB2 0.04 0.04 -0.52 -0.04 2.71 2.23 1xdtR1 ASP 114 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 1xdtR1 PHE 115 H 0.24 0.21 -0.87 -0.55 8.34 7.36 1xdtR1 PHE 115 HA 0.02 0.04 0.33 -0.75 4.62 4.25 1xdtR1 PHE 115 HB2 0.08 0.03 -0.04 -0.04 3.15 3.18 1xdtR1 PHE 115 HB3 0.04 -0.04 0.06 -0.04 3.06 3.08 1xdtR1 PHE 115 HD2 -0.01 0.01 -0.12 -0.04 7.28 7.12 1xdtR1 PHE 115 HE2 -0.04 0.00 -0.18 -0.04 7.38 7.13 1xdtR1 PHE 115 HZ -0.03 -0.06 -0.17 -0.04 7.32 7.02 1xdtR1 CYS 116 H 0.11 0.04 -0.11 -0.55 8.50 7.99 1xdtR1 CYS 116 HA -0.33 -0.01 0.29 -0.75 4.58 3.77 1xdtR1 CYS 116 HB2 -0.02 0.02 -0.04 -0.04 2.97 2.89 1xdtR1 CYS 116 HB3 -0.12 -0.04 -0.35 -0.04 2.97 2.42 1xdtR1 ILE 117 H -0.24 0.58 0.16 -0.55 8.25 8.20 1xdtR1 ILE 117 HA -0.21 0.12 0.66 -0.75 4.18 3.99 1xdtR1 ILE 117 HB -0.19 0.13 0.15 -0.04 1.89 1.94 1xdtR1 ILE 117 HG12 -0.14 0.03 0.01 -0.04 1.49 1.34 1xdtR1 ILE 117 HG13 -0.19 0.10 0.07 -0.04 1.21 1.15 1xdtR1 ILE 117 HG23 -0.40 -0.03 0.01 -0.04 0.93 0.48 1xdtR1 ILE 117 HD13 -0.04 -0.06 -0.00 -0.04 0.88 0.73 1xdtR1 HIS 118 H -0.24 0.66 0.21 -0.55 8.41 8.50 1xdtR1 HIS 118 HA -0.39 0.18 0.76 -0.75 4.63 4.44 1xdtR1 HIS 118 HB2 -0.71 0.17 0.18 -0.04 3.26 2.86 1xdtR1 HIS 118 HB3 -1.31 -0.11 0.20 -0.04 3.20 1.94 1xdtR1 HIS 118 HD2 -0.33 -0.02 -0.01 -0.04 6.97 6.56 1xdtR1 HIS 118 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 1xdtR1 GLY 119 H -0.36 0.45 -0.62 -0.55 8.43 7.35 1xdtR1 GLY 119 HA2 -0.88 0.14 0.58 -0.51 4.01 3.35 1xdtR1 GLY 119 HA3 -0.29 -0.06 -0.19 -0.51 4.01 2.96 1xdtR1 GLU 120 H 0.01 0.53 0.15 -0.55 8.60 8.74 1xdtR1 GLU 120 HA 0.06 0.15 0.87 -0.75 4.29 4.62 1xdtR1 GLU 120 HB2 0.08 -0.03 0.12 -0.04 2.09 2.22 1xdtR1 GLU 120 HB3 0.07 0.05 0.02 -0.04 1.99 2.09 1xdtR1 GLU 120 HG2 0.25 0.02 -0.06 -0.04 2.34 2.51 1xdtR1 GLU 120 HG3 0.10 -0.01 -0.01 -0.04 2.34 2.38 1xdtR1 CYS 121 H 0.06 0.16 0.17 -0.55 8.50 8.35 1xdtR1 CYS 121 HA 0.09 0.33 0.71 -0.75 4.58 4.95 1xdtR1 CYS 121 HB2 0.12 0.03 0.15 -0.04 2.97 3.23 1xdtR1 CYS 121 HB3 0.10 -0.04 0.15 -0.04 2.97 3.14 1xdtR1 LYS 122 H 0.08 0.50 0.23 -0.55 8.42 8.67 1xdtR1 LYS 122 HA 0.10 0.08 0.68 -0.75 4.32 4.42 1xdtR1 LYS 122 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.83 1xdtR1 LYS 122 HB3 0.05 0.02 -0.04 -0.04 1.79 1.78 1xdtR1 LYS 122 HG2 0.05 0.04 -0.71 -0.04 1.46 0.81 1xdtR1 LYS 122 HG3 0.04 -0.03 -0.14 -0.04 1.46 1.30 1xdtR1 LYS 122 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 1xdtR1 LYS 122 HD3 0.06 -0.00 0.14 -0.04 1.68 1.84 1xdtR1 LYS 122 HE2 0.05 -0.03 0.00 -0.04 2.99 2.97 1xdtR1 LYS 122 HE3 0.05 0.03 -0.18 -0.04 2.99 2.85 1xdtR1 TYR 123 H 0.22 0.12 0.07 -0.55 8.29 8.15 1xdtR1 TYR 123 HA 0.02 0.10 0.64 -0.75 4.56 4.57 1xdtR1 TYR 123 HB2 0.13 -0.06 -0.00 -0.04 3.06 3.10 1xdtR1 TYR 123 HB3 0.06 -0.02 0.10 -0.04 2.98 3.08 1xdtR1 TYR 123 HD2 0.18 -0.05 -0.25 -0.04 7.15 6.98 1xdtR1 TYR 123 HE2 0.14 0.04 -0.19 -0.04 6.85 6.80 1xdtR1 VAL 124 H -0.39 0.76 0.25 -0.55 8.24 8.31 1xdtR1 VAL 124 HA -0.09 0.10 0.77 -0.75 4.13 4.16 1xdtR1 VAL 124 HB -0.20 0.07 0.17 -0.04 2.12 2.12 1xdtR1 VAL 124 HG13 -0.07 -0.05 -0.03 -0.04 0.97 0.78 1xdtR1 VAL 124 HG23 -0.07 0.05 -0.10 -0.04 0.95 0.79 1xdtR1 LYS 125 H -0.01 0.29 0.02 -0.55 8.42 8.17 1xdtR1 LYS 125 HA 0.11 0.06 0.34 -0.75 4.32 4.07 1xdtR1 LYS 125 HB2 0.18 0.04 0.08 -0.04 1.87 2.13 1xdtR1 LYS 125 HB3 0.05 -0.05 0.13 -0.04 1.79 1.88 1xdtR1 LYS 125 HG2 0.07 0.06 -0.41 -0.04 1.46 1.13 1xdtR1 LYS 125 HG3 0.12 0.01 -0.03 -0.04 1.46 1.52 1xdtR1 LYS 125 HD2 0.05 0.02 -0.04 -0.04 1.69 1.68 1xdtR1 LYS 125 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.69 1xdtR1 LYS 125 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1xdtR1 LYS 125 HE3 0.02 -0.10 -0.03 -0.04 2.99 2.84 1xdtR1 GLU 126 H -0.03 0.08 -0.10 -0.55 8.60 8.00 1xdtR1 GLU 126 HA -0.00 0.08 0.37 -0.75 4.29 3.98 1xdtR1 GLU 126 HB2 -0.03 -0.06 0.04 -0.04 2.09 1.99 1xdtR1 GLU 126 HB3 -0.02 0.07 -0.05 -0.04 1.99 1.95 1xdtR1 GLU 126 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1xdtR1 GLU 126 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1xdtR1 LEU 127 H -0.11 0.09 -0.33 -0.55 8.37 7.47 1xdtR1 LEU 127 HA -0.05 0.15 0.65 -0.75 4.35 4.34 1xdtR1 LEU 127 HB2 -0.13 0.05 -0.02 -0.04 1.64 1.50 1xdtR1 LEU 127 HB3 -0.07 0.02 0.07 -0.04 1.64 1.62 1xdtR1 LEU 127 HG -0.06 -0.13 -0.05 -0.04 1.64 1.36 1xdtR1 LEU 127 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.82 1xdtR1 LEU 127 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.70 1xdtR1 ARG 128 H -0.16 0.25 -0.29 -0.55 8.46 7.70 1xdtR1 ARG 128 HA -0.11 -0.07 0.29 -0.75 4.34 3.69 1xdtR1 ARG 128 HB2 0.01 0.11 -0.14 -0.04 1.90 1.84 1xdtR1 ARG 128 HB3 0.10 -0.08 0.17 -0.04 1.80 1.95 1xdtR1 ARG 128 HG2 0.14 -0.05 0.05 -0.04 1.67 1.77 1xdtR1 ARG 128 HG3 0.03 0.14 -0.10 -0.04 1.67 1.69 1xdtR1 ARG 128 HD2 0.08 -0.05 0.01 -0.04 3.22 3.21 1xdtR1 ARG 128 HD3 0.06 -0.04 -0.01 -0.04 3.22 3.19 1xdtR1 ALA 129 H -0.65 0.32 0.00 -0.55 8.40 7.53 1xdtR1 ALA 129 HA -0.17 0.08 0.56 -0.75 4.34 4.06 1xdtR1 ALA 129 HB3 -0.17 0.04 -0.10 -0.04 1.41 1.14 1xdtR1 PRO 130 HA -0.10 -0.00 0.59 -0.51 4.44 4.42 1xdtR1 PRO 130 HB2 -0.18 0.06 0.01 -0.04 2.28 2.14 1xdtR1 PRO 130 HB3 -0.72 -0.03 0.03 -0.04 2.02 1.26 1xdtR1 PRO 130 HG2 -0.60 0.05 -0.14 -0.04 2.03 1.30 1xdtR1 PRO 130 HG3 -1.29 0.06 -0.01 -0.04 2.03 0.75 1xdtR1 PRO 130 HD2 -0.50 0.14 0.18 -0.04 3.68 3.46 1xdtR1 PRO 130 HD3 -1.16 0.11 0.12 -0.04 3.65 2.68 1xdtR1 SER 131 H 0.03 0.22 0.26 -0.55 8.46 8.42 1xdtR1 SER 131 HA 0.05 0.15 0.62 -0.75 4.49 4.56 1xdtR1 SER 131 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1xdtR1 SER 131 HB3 -0.04 0.04 -0.18 -0.04 3.93 3.71 1xdtR1 CYS 132 H 0.04 0.26 0.10 -0.55 8.50 8.36 1xdtR1 CYS 132 HA 0.03 0.25 0.71 -0.75 4.58 4.81 1xdtR1 CYS 132 HB2 -0.05 0.14 -0.05 -0.04 2.97 2.97 1xdtR1 CYS 132 HB3 -0.09 -0.05 -0.38 -0.04 2.97 2.40 1xdtR1 ILE 133 H 0.01 0.75 0.08 -0.55 8.25 8.54 1xdtR1 ILE 133 HA 0.02 0.08 0.70 -0.75 4.18 4.22 1xdtR1 ILE 133 HB 0.05 -0.08 0.18 -0.04 1.89 2.00 1xdtR1 ILE 133 HG12 0.04 0.21 -0.02 -0.04 1.49 1.68 1xdtR1 ILE 133 HG13 0.04 -0.02 -0.04 -0.04 1.21 1.14 1xdtR1 ILE 133 HG23 0.04 0.03 -0.01 -0.04 0.93 0.94 1xdtR1 ILE 133 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 1xdtR1 CYS 134 H 0.00 0.19 0.05 -0.55 8.50 8.19 1xdtR1 CYS 134 HA -0.13 0.05 0.39 -0.75 4.58 4.15 1xdtR1 CYS 134 HB2 0.04 -0.02 0.05 -0.04 2.97 3.01 1xdtR1 CYS 134 HB3 0.08 0.07 -0.15 -0.04 2.97 2.93 1xdtR1 HIS 135 H -0.18 0.62 0.36 -0.55 8.41 8.66 1xdtR1 HIS 135 HA 0.06 0.04 0.52 -0.75 4.63 4.50 1xdtR1 HIS 135 HB2 0.09 0.01 0.06 -0.04 3.26 3.38 1xdtR1 HIS 135 HB3 0.10 -0.01 0.11 -0.04 3.20 3.35 1xdtR1 HIS 135 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 1xdtR1 HIS 135 HE1 -0.06 0.06 -0.14 -0.04 7.75 7.56 1xdtR1 PRO 136 HA 0.07 -0.01 0.45 -0.51 4.44 4.44 1xdtR1 PRO 136 HB2 0.07 0.01 0.13 -0.04 2.28 2.45 1xdtR1 PRO 136 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 1xdtR1 PRO 136 HG2 0.04 0.03 0.10 -0.04 2.03 2.15 1xdtR1 PRO 136 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 1xdtR1 PRO 136 HD2 0.11 0.09 0.19 -0.04 3.68 4.04 1xdtR1 PRO 136 HD3 0.11 0.13 0.21 -0.04 3.65 4.06 1xdtR1 GLY 137 H 0.01 0.13 0.19 -0.55 8.43 8.22 1xdtR1 GLY 137 HA2 -0.09 -0.06 0.39 -0.51 4.01 3.75 1xdtR1 GLY 137 HA3 -0.20 0.09 0.46 -0.51 4.01 3.84 1xdtR1 TYR 138 H 0.13 0.55 -0.31 -0.55 8.29 8.11 1xdtR1 TYR 138 HA -0.07 0.19 0.96 -0.75 4.56 4.88 1xdtR1 TYR 138 HB2 -0.07 0.00 0.03 -0.04 3.06 2.98 1xdtR1 TYR 138 HB3 -0.14 -0.05 -0.03 -0.04 2.98 2.72 1xdtR1 TYR 138 HD2 -0.12 0.04 -0.40 -0.04 7.15 6.62 1xdtR1 TYR 138 HE2 -0.41 -0.01 -0.08 -0.04 6.85 6.31 1xdtR1 HIS 139 H -0.18 0.79 0.37 -0.55 8.41 8.84 1xdtR1 HIS 139 HA -0.05 0.15 0.73 -0.75 4.63 4.70 1xdtR1 HIS 139 HB2 -0.05 -0.09 0.09 -0.04 3.26 3.17 1xdtR1 HIS 139 HB3 -0.05 0.10 -0.25 -0.04 3.20 2.96 1xdtR1 HIS 139 HD2 -0.08 0.01 -0.53 -0.04 6.97 6.32 1xdtR1 HIS 139 HE1 0.08 -0.02 -0.08 -0.04 7.75 7.67 1xdtR1 GLY 140 H 0.04 0.20 0.11 -0.55 8.43 8.24 1xdtR1 GLY 140 HA2 0.07 0.09 0.41 -0.51 4.01 4.07 1xdtR1 GLY 140 HA3 -0.64 0.04 0.95 -0.51 4.01 3.84 1xdtR1 GLU 141 H 0.14 0.20 0.17 -0.55 8.60 8.56 1xdtR1 GLU 141 HA 0.05 0.12 0.41 -0.75 4.29 4.12 1xdtR1 GLU 141 HB2 0.09 -0.03 0.13 -0.04 2.09 2.24 1xdtR1 GLU 141 HB3 0.15 0.09 0.01 -0.04 1.99 2.20 1xdtR1 GLU 141 HG2 0.08 0.07 0.04 -0.04 2.34 2.49 1xdtR1 GLU 141 HG3 0.07 0.04 0.07 -0.04 2.34 2.47 1xdtR1 ARG 142 H 0.04 -0.02 -0.26 -0.55 8.46 7.66 1xdtR1 ARG 142 HA -0.48 0.21 0.54 -0.75 4.34 3.86 1xdtR1 ARG 142 HB2 -0.09 -0.08 -0.07 -0.04 1.90 1.61 1xdtR1 ARG 142 HB3 -0.44 0.25 0.09 -0.04 1.80 1.66 1xdtR1 ARG 142 HG2 -1.41 0.05 -0.22 -0.04 1.67 0.05 1xdtR1 ARG 142 HG3 -0.20 -0.14 -0.11 -0.04 1.67 1.18 1xdtR1 ARG 142 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.06 1xdtR1 ARG 142 HD3 -0.14 -0.05 -0.02 -0.04 3.22 2.97 1xdtR1 CYS 143 H -0.15 0.32 -0.75 -0.55 8.50 7.37 1xdtR1 CYS 143 HA -0.22 0.18 -0.11 -0.75 4.58 3.67 1xdtR1 CYS 143 HB2 -0.21 -0.08 -0.40 -0.04 2.97 2.25 1xdtR1 CYS 143 HB3 -0.13 0.10 -0.15 -0.04 2.97 2.75 1xdtR1 HIS 144 H -0.66 -0.06 -0.03 -0.55 8.41 7.11 1xdtR1 HIS 144 HA -0.01 0.16 0.67 -0.75 4.63 4.69 1xdtR1 HIS 144 HB2 -0.05 0.04 0.01 -0.04 3.26 3.23 1xdtR1 HIS 144 HB3 -0.09 0.03 0.02 -0.04 3.20 3.12 1xdtR1 HIS 144 HD2 -0.11 -0.20 0.01 -0.04 6.97 6.62 1xdtR1 HIS 144 HE1 -0.06 0.05 -0.00 -0.04 7.75 7.69 1xdtR1 GLY 145 H -0.92 0.21 0.16 -0.55 8.43 7.34 1xdtR1 GLY 145 HA2 0.01 0.19 0.89 -0.51 4.01 4.59 1xdtR1 GLY 145 HA3 -0.23 0.02 0.27 -0.51 4.01 3.56 1xdtR1 LEU 146 H -0.05 0.14 0.20 -0.55 8.37 8.12 1xdtR1 LEU 146 HA -0.42 0.23 0.70 -0.75 4.35 4.10 1xdtR1 LEU 146 HB2 -0.47 0.02 0.02 -0.04 1.64 1.17 1xdtR1 LEU 146 HB3 -0.15 -0.03 0.10 -0.04 1.64 1.52 1xdtR1 LEU 146 HG -0.22 -0.02 -0.08 -0.04 1.64 1.29 1xdtR1 LEU 146 HD13 -0.70 0.03 -0.07 -0.04 0.93 0.15 1xdtR1 LEU 146 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.67 1xdtR1 SER 147 H -0.14 0.62 0.23 -0.55 8.46 8.63 1xdtR1 SER 147 HA -0.06 0.01 0.17 -0.75 4.49 3.85 1xdtR1 SER 147 HB2 0.02 0.44 0.67 -0.04 3.95 5.04 1xdtR1 SER 147 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89