============================================================================= 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. PHE 16 1.000 7.223 8.496 6.943 -99.200 -91.000 HIS 17 0.900 7.621 0.726 9.487 -99.200 -91.000 TYR 18 0.840 1.695 -0.004 6.016 -99.200 -91.000 PHE 29 1.000 -4.377 -3.871 14.689 -99.200 -91.000 PHE 30 1.000 -2.726 0.933 7.991 -99.200 -91.000 TYR 40 0.840 -9.184 -5.818 13.535 -99.200 -91.000 PHE 64 1.000 -7.963 -0.149 10.204 -99.200 -91.000 PHE 79 1.000 8.594 0.399 -0.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6yB1 GLY 96 HA2 -0.01 -0.06 0.14 -0.51 4.01 3.58 1a6yB1 GLY 96 HA3 -0.00 -0.04 0.03 -0.51 4.01 3.49 1a6yB1 MET 97 H -0.00 0.08 0.04 -0.55 8.47 8.04 1a6yB1 MET 97 HA 0.00 0.05 0.35 -0.75 4.52 4.17 1a6yB1 VAL 98 H 0.00 0.10 -0.20 -0.55 8.24 7.59 1a6yB1 VAL 98 HA 0.01 0.24 0.87 -0.75 4.13 4.50 1a6yB1 VAL 98 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 1a6yB1 VAL 98 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1a6yB1 VAL 98 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 1a6yB1 LEU 99 H 0.02 0.28 0.08 -0.55 8.37 8.20 1a6yB1 LEU 99 HA 0.02 0.14 0.83 -0.75 4.35 4.59 1a6yB1 LEU 99 HB2 0.03 0.03 0.07 -0.04 1.64 1.72 1a6yB1 LEU 99 HB3 0.03 0.01 -0.05 -0.04 1.64 1.59 1a6yB1 LEU 99 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 1a6yB1 LEU 99 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 1a6yB1 LEU 99 HD23 0.00 0.10 -0.26 -0.04 0.89 0.69 1a6yB1 LEU 100 H 0.02 0.18 0.11 -0.55 8.37 8.13 1a6yB1 LEU 100 HA 0.02 0.03 0.91 -0.75 4.35 4.56 1a6yB1 LEU 100 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 1a6yB1 LEU 100 HB3 0.01 0.15 -0.10 -0.04 1.64 1.66 1a6yB1 LEU 100 HG 0.01 -0.02 -0.09 -0.04 1.64 1.50 1a6yB1 LEU 100 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 1a6yB1 LEU 100 HD23 0.01 0.00 -0.25 -0.04 0.89 0.61 1a6yB1 CYS 101 H 0.03 0.69 -0.06 -0.55 8.50 8.61 1a6yB1 CYS 101 HA 0.04 0.24 0.31 -0.75 4.58 4.41 1a6yB1 CYS 101 HB2 0.03 0.05 -0.03 -0.04 2.97 2.99 1a6yB1 CYS 101 HB3 0.02 -0.10 0.09 -0.04 2.97 2.94 1a6yB1 LYS 102 H 0.02 0.79 0.43 -0.55 8.42 9.11 1a6yB1 LYS 102 HA 0.02 0.12 0.39 -0.75 4.32 4.09 1a6yB1 LYS 102 HB2 0.02 0.06 0.20 -0.04 1.87 2.11 1a6yB1 LYS 102 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 1a6yB1 LYS 102 HG2 0.01 0.01 0.10 -0.04 1.46 1.54 1a6yB1 LYS 102 HG3 0.01 -0.00 0.11 -0.04 1.46 1.55 1a6yB1 LYS 102 HD2 0.02 -0.02 0.07 -0.04 1.69 1.71 1a6yB1 LYS 102 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1a6yB1 LYS 102 HE2 0.01 0.13 0.09 -0.04 2.99 3.18 1a6yB1 LYS 102 HE3 0.00 -0.01 0.06 -0.04 2.99 3.01 1a6yB1 VAL 103 H 0.02 -0.16 -0.37 -0.55 8.24 7.18 1a6yB1 VAL 103 HA 0.02 0.32 0.63 -0.75 4.13 4.35 1a6yB1 VAL 103 HB 0.04 -0.23 0.01 -0.04 2.12 1.91 1a6yB1 VAL 103 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 1a6yB1 VAL 103 HG23 0.06 0.03 -0.15 -0.04 0.95 0.85 1a6yB1 CYS 104 H 0.01 -0.09 -0.11 -0.55 8.50 7.76 1a6yB1 CYS 104 HA -0.00 0.38 0.54 -0.75 4.58 4.75 1a6yB1 CYS 104 HB2 -0.02 0.01 -0.22 -0.04 2.97 2.69 1a6yB1 CYS 104 HB3 -0.02 0.05 -0.28 -0.04 2.97 2.68 1a6yB1 GLY 105 H 0.01 0.67 0.06 -0.55 8.43 8.62 1a6yB1 GLY 105 HA2 0.01 0.13 0.30 -0.51 4.01 3.94 1a6yB1 GLY 105 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 1a6yB1 ASP 106 H 0.01 -0.13 -0.49 -0.55 8.40 7.23 1a6yB1 ASP 106 HA 0.01 0.14 0.50 -0.75 4.63 4.52 1a6yB1 ASP 106 HB2 0.00 0.00 0.05 -0.04 2.71 2.73 1a6yB1 ASP 106 HB3 0.01 -0.12 0.01 -0.04 2.70 2.56 1a6yB1 VAL 107 H 0.01 0.10 0.16 -0.55 8.24 7.97 1a6yB1 VAL 107 HA 0.02 0.17 0.50 -0.75 4.13 4.06 1a6yB1 VAL 107 HB 0.02 0.14 0.06 -0.04 2.12 2.30 1a6yB1 VAL 107 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 1a6yB1 VAL 107 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 1a6yB1 ALA 108 H 0.03 0.81 0.37 -0.55 8.40 9.06 1a6yB1 ALA 108 HA 0.06 -0.10 0.34 -0.75 4.34 3.88 1a6yB1 ALA 108 HB3 0.06 0.04 -0.25 -0.04 1.41 1.22 1a6yB1 SER 109 H 0.12 0.22 0.18 -0.55 8.46 8.43 1a6yB1 SER 109 HA 0.07 0.21 0.72 -0.75 4.49 4.73 1a6yB1 SER 109 HB2 0.09 0.05 0.14 -0.04 3.95 4.19 1a6yB1 SER 109 HB3 0.07 -0.13 0.07 -0.04 3.93 3.90 1a6yB1 GLY 110 H 0.09 0.11 -0.26 -0.55 8.43 7.83 1a6yB1 GLY 110 HA2 -0.02 0.14 0.17 -0.51 4.01 3.78 1a6yB1 GLY 110 HA3 -0.19 0.09 0.55 -0.51 4.01 3.95 1a6yB1 PHE 111 H -0.30 0.29 -0.03 -0.55 8.34 7.74 1a6yB1 PHE 111 HA -0.14 0.10 0.44 -0.75 4.62 4.27 1a6yB1 PHE 111 HB2 -0.12 0.04 -0.11 -0.04 3.15 2.91 1a6yB1 PHE 111 HB3 -0.19 0.05 0.15 -0.04 3.06 3.03 1a6yB1 PHE 111 HD2 -0.10 -0.02 -0.08 -0.04 7.28 7.04 1a6yB1 PHE 111 HE2 -0.05 0.06 -0.08 -0.04 7.38 7.27 1a6yB1 PHE 111 HZ -0.04 0.12 -0.07 -0.04 7.32 7.29 1a6yB1 HIS 112 H -0.19 0.41 0.14 -0.55 8.41 8.23 1a6yB1 HIS 112 HA -0.36 0.20 0.94 -0.75 4.63 4.65 1a6yB1 HIS 112 HB2 -0.07 -0.03 0.03 -0.04 3.26 3.16 1a6yB1 HIS 112 HB3 -0.24 0.02 0.01 -0.04 3.20 2.96 1a6yB1 HIS 112 HD2 -0.02 0.08 -0.13 -0.04 6.97 6.85 1a6yB1 HIS 112 HE1 -0.04 0.07 -0.11 -0.04 7.75 7.63 1a6yB1 TYR 113 H -0.66 0.18 0.11 -0.55 8.29 7.37 1a6yB1 TYR 113 HA -0.19 0.09 0.27 -0.75 4.56 3.97 1a6yB1 TYR 113 HB2 -0.46 0.06 -0.34 -0.04 3.06 2.27 1a6yB1 TYR 113 HB3 -0.48 -0.04 -0.02 -0.04 2.98 2.39 1a6yB1 TYR 113 HD2 -0.08 -0.00 -0.22 -0.04 7.15 6.80 1a6yB1 TYR 113 HE2 0.06 0.05 -0.02 -0.04 6.85 6.91 1a6yB1 GLY 114 H -0.64 -0.03 -0.95 -0.55 8.43 6.26 1a6yB1 GLY 114 HA2 -0.43 0.24 0.14 -0.51 4.01 3.45 1a6yB1 GLY 114 HA3 -0.23 0.23 0.79 -0.51 4.01 4.29 1a6yB1 VAL 115 H -0.57 0.64 -0.10 -0.55 8.24 7.67 1a6yB1 VAL 115 HA -0.22 0.17 0.60 -0.75 4.13 3.91 1a6yB1 VAL 115 HB -0.08 0.24 -0.15 -0.04 2.12 2.09 1a6yB1 VAL 115 HG13 -0.14 -0.02 -0.37 -0.04 0.97 0.39 1a6yB1 VAL 115 HG23 -0.02 -0.04 -0.15 -0.04 0.95 0.70 1a6yB1 LEU 116 H 0.07 0.23 0.14 -0.55 8.37 8.26 1a6yB1 LEU 116 HA 0.06 0.37 0.78 -0.75 4.35 4.80 1a6yB1 LEU 116 HB2 0.07 0.00 0.20 -0.04 1.64 1.87 1a6yB1 LEU 116 HB3 0.07 0.02 -0.01 -0.04 1.64 1.67 1a6yB1 LEU 116 HG 0.29 -0.08 0.09 -0.04 1.64 1.90 1a6yB1 LEU 116 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 1a6yB1 LEU 116 HD23 0.16 0.03 -0.09 -0.04 0.89 0.96 1a6yB1 ALA 117 H 0.11 0.24 0.27 -0.55 8.40 8.48 1a6yB1 ALA 117 HA 0.05 -0.08 0.96 -0.75 4.34 4.51 1a6yB1 ALA 117 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 1a6yB1 CYS 118 H 0.04 -0.03 0.13 -0.55 8.50 8.10 1a6yB1 CYS 118 HA 0.05 0.30 0.57 -0.75 4.58 4.75 1a6yB1 CYS 118 HB2 0.02 0.12 0.19 -0.04 2.97 3.26 1a6yB1 CYS 118 HB3 0.02 0.00 0.01 -0.04 2.97 2.96 1a6yB1 GLU 119 H 0.01 0.26 0.19 -0.55 8.60 8.52 1a6yB1 GLU 119 HA -0.09 0.17 0.44 -0.75 4.29 4.05 1a6yB1 GLU 119 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 1a6yB1 GLU 119 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 1a6yB1 GLU 119 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1a6yB1 GLU 119 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.32 1a6yB1 GLY 120 H 0.01 0.01 -0.18 -0.55 8.43 7.73 1a6yB1 GLY 120 HA2 0.03 0.23 0.54 -0.51 4.01 4.30 1a6yB1 GLY 120 HA3 0.01 0.09 0.24 -0.51 4.01 3.85 1a6yB1 CYS 121 H 0.05 0.02 -0.13 -0.55 8.50 7.89 1a6yB1 CYS 121 HA 0.21 0.14 0.36 -0.75 4.58 4.54 1a6yB1 CYS 121 HB2 0.08 -0.00 0.00 -0.04 2.97 3.01 1a6yB1 CYS 121 HB3 0.16 0.11 -0.03 -0.04 2.97 3.16 1a6yB1 LYS 122 H 0.04 0.25 -0.39 -0.55 8.42 7.77 1a6yB1 LYS 122 HA 0.16 0.04 0.27 -0.75 4.32 4.04 1a6yB1 LYS 122 HB2 -0.27 0.04 -0.01 -0.04 1.87 1.58 1a6yB1 LYS 122 HB3 -0.14 -0.01 0.01 -0.04 1.79 1.62 1a6yB1 LYS 122 HG2 -0.06 0.06 -0.38 -0.04 1.46 1.04 1a6yB1 LYS 122 HG3 -0.11 -0.04 -0.11 -0.04 1.46 1.15 1a6yB1 LYS 122 HD2 -2.11 -0.02 -0.10 -0.04 1.69 -0.58 1a6yB1 LYS 122 HD3 -0.42 -0.01 -0.04 -0.04 1.68 1.16 1a6yB1 LYS 122 HE2 -0.16 -0.02 -0.07 -0.04 2.99 2.70 1a6yB1 LYS 122 HE3 -0.16 0.04 -0.06 -0.04 2.99 2.77 1a6yB1 GLY 123 H 0.05 0.35 -0.32 -0.55 8.43 7.96 1a6yB1 GLY 123 HA2 0.07 0.05 0.44 -0.51 4.01 4.06 1a6yB1 GLY 123 HA3 0.06 0.08 0.28 -0.51 4.01 3.91 1a6yB1 PHE 124 H 0.22 0.30 -0.48 -0.55 8.34 7.82 1a6yB1 PHE 124 HA -0.01 0.07 0.52 -0.75 4.62 4.44 1a6yB1 PHE 124 HB2 -0.00 0.02 0.00 -0.04 3.15 3.13 1a6yB1 PHE 124 HB3 0.04 -0.09 0.18 -0.04 3.06 3.15 1a6yB1 PHE 124 HD2 0.02 0.00 -0.10 -0.04 7.28 7.16 1a6yB1 PHE 124 HE2 -0.14 -0.05 -0.08 -0.04 7.38 7.07 1a6yB1 PHE 124 HZ -0.65 -0.10 -0.09 -0.04 7.32 6.44 1a6yB1 PHE 125 H 0.28 1.16 0.15 -0.55 8.34 9.38 1a6yB1 PHE 125 HA -0.23 -0.00 0.37 -0.75 4.62 4.00 1a6yB1 PHE 125 HB2 0.02 -0.05 0.04 -0.04 3.15 3.13 1a6yB1 PHE 125 HB3 -0.21 0.02 0.09 -0.04 3.06 2.92 1a6yB1 PHE 125 HD2 -0.45 -0.03 -0.18 -0.04 7.28 6.57 1a6yB1 PHE 125 HE2 -0.15 -0.01 -0.15 -0.04 7.38 7.03 1a6yB1 PHE 125 HZ -0.01 0.12 -0.09 -0.04 7.32 7.30 1a6yB1 ARG 126 H 0.07 0.56 -0.14 -0.55 8.46 8.40 1a6yB1 ARG 126 HA -0.14 -0.02 0.25 -0.75 4.34 3.67 1a6yB1 ARG 126 HB2 0.23 -0.01 0.08 -0.04 1.90 2.17 1a6yB1 ARG 126 HB3 0.05 0.06 0.06 -0.04 1.80 1.93 1a6yB1 ARG 126 HG2 0.00 0.03 -0.29 -0.04 1.67 1.37 1a6yB1 ARG 126 HG3 0.13 -0.04 -0.00 -0.04 1.67 1.72 1a6yB1 ARG 126 HD2 0.09 -0.01 -0.03 -0.04 3.22 3.23 1a6yB1 ARG 126 HD3 0.13 -0.03 -0.03 -0.04 3.22 3.25 1a6yB1 ARG 127 H -0.13 0.40 -0.41 -0.55 8.46 7.76 1a6yB1 ARG 127 HA -0.12 0.00 0.35 -0.75 4.34 3.81 1a6yB1 ARG 127 HB2 -0.06 0.30 0.22 -0.04 1.90 2.32 1a6yB1 ARG 127 HB3 -0.17 0.01 0.08 -0.04 1.80 1.68 1a6yB1 ARG 127 HG2 -0.08 -0.03 0.02 -0.04 1.67 1.53 1a6yB1 ARG 127 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 1a6yB1 ARG 127 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1a6yB1 ARG 127 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1a6yB1 SER 128 H -0.54 0.56 -0.23 -0.55 8.46 7.70 1a6yB1 SER 128 HA -0.54 -0.02 0.42 -0.75 4.49 3.60 1a6yB1 SER 128 HB2 -1.12 0.09 0.20 -0.04 3.95 3.09 1a6yB1 SER 128 HB3 -1.48 -0.06 0.01 -0.04 3.93 2.36 1a6yB1 ILE 129 H -0.63 0.51 0.02 -0.55 8.25 7.60 1a6yB1 ILE 129 HA -0.35 0.14 0.67 -0.75 4.18 3.89 1a6yB1 ILE 129 HB -0.18 -0.04 0.09 -0.04 1.89 1.71 1a6yB1 ILE 129 HG12 -0.48 0.17 0.04 -0.04 1.49 1.19 1a6yB1 ILE 129 HG13 -0.18 0.07 -0.17 -0.04 1.21 0.89 1a6yB1 ILE 129 HG23 -0.63 -0.01 -0.00 -0.04 0.93 0.26 1a6yB1 ILE 129 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.70 1a6yB1 GLN 130 H -0.25 0.41 -0.26 -0.55 8.47 7.82 1a6yB1 GLN 130 HA -0.09 0.06 0.47 -0.75 4.36 4.05 1a6yB1 GLN 130 HB2 -0.08 0.12 0.14 -0.04 2.15 2.29 1a6yB1 GLN 130 HB3 -0.10 -0.00 0.09 -0.04 2.02 1.97 1a6yB1 GLN 130 HG2 -0.04 -0.03 0.19 -0.04 2.40 2.47 1a6yB1 GLN 130 HG3 -0.02 -0.03 0.09 -0.04 2.39 2.38 1a6yB1 GLN 130 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1a6yB1 GLN 130 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1a6yB1 GLN 131 H -0.19 0.38 -0.62 -0.55 8.47 7.49 1a6yB1 GLN 131 HA -0.09 0.09 0.50 -0.75 4.36 4.10 1a6yB1 GLN 131 HB2 -0.17 0.12 -0.07 -0.04 2.15 2.00 1a6yB1 GLN 131 HB3 -0.12 -0.17 0.13 -0.04 2.02 1.82 1a6yB1 GLN 131 HG2 -0.07 -0.07 0.13 -0.04 2.40 2.34 1a6yB1 GLN 131 HG3 -0.09 0.50 -0.34 -0.04 2.39 2.41 1a6yB1 GLN 131 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.84 1a6yB1 GLN 131 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.59 1a6yB1 ASN 132 H -0.10 0.16 0.10 -0.55 8.53 8.14 1a6yB1 ASN 132 HA -0.10 0.17 0.53 -0.75 4.76 4.60 1a6yB1 ASN 132 HB2 -0.07 0.01 0.18 -0.04 2.88 2.96 1a6yB1 ASN 132 HB3 -0.06 0.01 0.10 -0.04 2.79 2.80 1a6yB1 ASN 132 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.91 1a6yB1 ASN 132 HD22 -0.06 0.01 0.05 -0.04 7.74 7.70 1a6yB1 ILE 133 H -0.21 0.02 -1.22 -0.55 8.25 6.29 1a6yB1 ILE 133 HA -0.25 -0.03 0.34 -0.75 4.18 3.47 1a6yB1 ILE 133 HB -0.41 0.27 0.15 -0.04 1.89 1.86 1a6yB1 ILE 133 HG12 -0.18 -0.05 -0.05 -0.04 1.49 1.18 1a6yB1 ILE 133 HG13 -0.18 -0.14 -0.04 -0.04 1.21 0.81 1a6yB1 ILE 133 HG23 -0.78 -0.04 -0.17 -0.04 0.93 -0.10 1a6yB1 ILE 133 HD13 -0.16 0.14 -0.04 -0.04 0.88 0.78 1a6yB1 GLN 133 H -0.22 0.23 0.25 -0.55 8.47 8.18 1a6yB1 GLN 133 HA -0.26 0.11 0.89 -0.75 4.36 4.34 1a6yB1 GLN 133 HB2 -0.09 -0.01 0.18 -0.04 2.15 2.19 1a6yB1 GLN 133 HB3 -0.06 0.01 0.03 -0.04 2.02 1.96 1a6yB1 GLN 133 HG2 -0.08 0.02 -0.04 -0.04 2.40 2.25 1a6yB1 GLN 133 HG3 -0.12 0.10 -0.29 -0.04 2.39 2.03 1a6yB1 GLN 133 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1a6yB1 GLN 133 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 1a6yB1 TYR 134 H -0.23 0.14 0.07 -0.55 8.29 7.72 1a6yB1 TYR 134 HA 0.01 0.04 0.49 -0.75 4.56 4.34 1a6yB1 TYR 134 HB2 0.07 0.01 0.09 -0.04 3.06 3.19 1a6yB1 TYR 134 HB3 0.06 -0.09 0.15 -0.04 2.98 3.06 1a6yB1 TYR 134 HD2 0.05 0.00 -0.02 -0.04 7.15 7.15 1a6yB1 TYR 134 HE2 -0.26 0.02 -0.06 -0.04 6.85 6.51 1a6yB1 LYS 135 H 0.16 0.03 0.20 -0.55 8.42 8.25 1a6yB1 LYS 135 HA 0.06 0.08 0.43 -0.75 4.32 4.13 1a6yB1 LYS 135 HB2 0.06 -0.03 0.14 -0.04 1.87 2.00 1a6yB1 LYS 135 HB3 0.04 -0.03 0.15 -0.04 1.79 1.92 1a6yB1 LYS 135 HG2 0.03 0.01 0.09 -0.04 1.46 1.55 1a6yB1 LYS 135 HG3 0.04 0.05 0.11 -0.04 1.46 1.61 1a6yB1 LYS 135 HD2 0.05 0.05 0.08 -0.04 1.69 1.83 1a6yB1 LYS 135 HD3 0.10 -0.09 0.19 -0.04 1.68 1.83 1a6yB1 LYS 135 HE2 0.06 0.01 0.09 -0.04 2.99 3.11 1a6yB1 LYS 135 HE3 0.05 -0.05 0.12 -0.04 2.99 3.08 1a6yB1 ARG 136 H 0.04 0.07 0.14 -0.55 8.46 8.16 1a6yB1 ARG 136 HA 0.06 0.15 0.41 -0.75 4.34 4.21 1a6yB1 ARG 136 HB2 0.03 -0.02 -0.03 -0.04 1.90 1.84 1a6yB1 ARG 136 HB3 0.03 -0.07 0.14 -0.04 1.80 1.86 1a6yB1 ARG 136 HG2 0.03 0.08 0.04 -0.04 1.67 1.78 1a6yB1 ARG 136 HG3 0.03 -0.02 0.10 -0.04 1.67 1.73 1a6yB1 ARG 136 HD2 0.02 -0.01 0.00 -0.04 3.22 3.18 1a6yB1 ARG 136 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1a6yB1 CYS 137 H 0.03 0.21 0.11 -0.55 8.50 8.31 1a6yB1 CYS 137 HA 0.02 0.23 0.97 -0.75 4.58 5.05 1a6yB1 CYS 137 HB2 0.03 0.09 -0.05 -0.04 2.97 3.00 1a6yB1 CYS 137 HB3 0.02 0.05 0.19 -0.04 2.97 3.19 1a6yB1 LEU 138 H 0.01 0.27 0.07 -0.55 8.37 8.17 1a6yB1 LEU 138 HA 0.01 0.09 0.30 -0.75 4.35 4.00 1a6yB1 LEU 138 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 1a6yB1 LEU 138 HB3 0.00 0.07 0.09 -0.04 1.64 1.76 1a6yB1 LEU 138 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1a6yB1 LEU 138 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1a6yB1 LEU 138 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1a6yB1 LYS 139 H 0.01 -0.15 -0.94 -0.55 8.42 6.79 1a6yB1 LYS 139 HA 0.00 0.33 0.95 -0.75 4.32 4.85 1a6yB1 LYS 139 HB2 0.00 -0.18 -0.04 -0.04 1.87 1.61 1a6yB1 LYS 139 HB3 0.00 0.08 0.09 -0.04 1.79 1.91 1a6yB1 LYS 139 HG2 -0.00 -0.10 -0.36 -0.04 1.46 0.97 1a6yB1 LYS 139 HG3 -0.00 -0.00 -0.09 -0.04 1.46 1.32 1a6yB1 LYS 139 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1a6yB1 LYS 139 HD3 0.00 0.20 0.03 -0.04 1.68 1.87 1a6yB1 LYS 139 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.88 1a6yB1 LYS 139 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1a6yB1 ASN 140 H 0.01 0.61 0.08 -0.55 8.53 8.69 1a6yB1 ASN 140 HA 0.01 0.00 0.35 -0.75 4.76 4.37 1a6yB1 ASN 140 HB2 0.00 0.21 0.14 -0.04 2.88 3.19 1a6yB1 ASN 140 HB3 0.01 0.00 0.15 -0.04 2.79 2.91 1a6yB1 ASN 140 HD21 0.00 0.01 -0.15 -0.04 7.03 6.86 1a6yB1 ASN 140 HD22 0.00 0.13 -0.34 -0.04 7.74 7.49 1a6yB1 GLU 141 H 0.01 -0.10 -0.15 -0.55 8.60 7.82 1a6yB1 GLU 141 HA 0.01 -0.18 0.26 -0.75 4.29 3.63 1a6yB1 GLU 141 HB2 0.01 0.20 0.00 -0.04 2.09 2.26 1a6yB1 GLU 141 HB3 0.01 0.04 0.05 -0.04 1.99 2.06 1a6yB1 GLU 141 HG2 0.03 -0.09 -0.06 -0.04 2.34 2.18 1a6yB1 GLU 141 HG3 0.02 -0.15 -0.20 -0.04 2.34 1.96 1a6yB1 ASN 142 H 0.00 -0.08 -0.10 -0.55 8.53 7.80 1a6yB1 ASN 142 HA 0.00 0.26 0.85 -0.75 4.76 5.12 1a6yB1 ASN 142 HB2 0.00 -0.04 -0.03 -0.04 2.88 2.76 1a6yB1 ASN 142 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.82 1a6yB1 ASN 142 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1a6yB1 ASN 142 HD22 0.00 0.27 -0.23 -0.04 7.74 7.75 1a6yB1 CYS 143 H -0.00 -0.19 -0.01 -0.55 8.50 7.75 1a6yB1 CYS 143 HA -0.01 0.03 0.33 -0.75 4.58 4.18 1a6yB1 CYS 143 HB2 -0.01 0.01 -0.07 -0.04 2.97 2.87 1a6yB1 CYS 143 HB3 -0.02 0.08 0.11 -0.04 2.97 3.10 1a6yB1 SER 144 H -0.01 0.08 0.18 -0.55 8.46 8.17 1a6yB1 SER 144 HA -0.01 0.27 0.79 -0.75 4.49 4.79 1a6yB1 SER 144 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1a6yB1 SER 144 HB3 -0.01 0.09 -0.01 -0.04 3.93 3.96 1a6yB1 ILE 145 H -0.01 0.29 0.11 -0.55 8.25 8.09 1a6yB1 ILE 145 HA -0.03 0.10 1.03 -0.75 4.18 4.53 1a6yB1 ILE 145 HB -0.01 0.21 0.21 -0.04 1.89 2.27 1a6yB1 ILE 145 HG12 -0.01 -0.06 -0.45 -0.04 1.49 0.93 1a6yB1 ILE 145 HG13 -0.00 0.07 -0.06 -0.04 1.21 1.17 1a6yB1 ILE 145 HG23 -0.03 -0.07 -0.09 -0.04 0.93 0.70 1a6yB1 ILE 145 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.61 1a6yB1 VAL 146 H -0.03 0.20 0.18 -0.55 8.24 8.04 1a6yB1 VAL 146 HA -0.01 0.37 0.58 -0.75 4.13 4.32 1a6yB1 VAL 146 HB -0.02 -0.15 -0.04 -0.04 2.12 1.88 1a6yB1 VAL 146 HG13 -0.01 -0.02 0.10 -0.04 0.97 1.00 1a6yB1 VAL 146 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.65 1a6yB1 ARG 147 H -0.01 0.25 0.17 -0.55 8.46 8.32 1a6yB1 ARG 147 HA -0.02 0.03 0.29 -0.75 4.34 3.88 1a6yB1 ARG 147 HB2 -0.01 0.08 0.13 -0.04 1.90 2.06 1a6yB1 ARG 147 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 1a6yB1 ARG 147 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.62 1a6yB1 ARG 147 HG3 -0.01 -0.09 0.07 -0.04 1.67 1.59 1a6yB1 ARG 147 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1a6yB1 ARG 147 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 1a6yB1 ILE 148 H -0.02 0.09 -0.10 -0.55 8.25 7.67 1a6yB1 ILE 148 HA -0.02 0.15 0.45 -0.75 4.18 4.01 1a6yB1 ILE 148 HB -0.02 0.06 0.04 -0.04 1.89 1.93 1a6yB1 ILE 148 HG12 -0.02 0.03 -0.13 -0.04 1.49 1.34 1a6yB1 ILE 148 HG13 -0.01 0.08 -0.03 -0.04 1.21 1.21 1a6yB1 ILE 148 HG23 -0.01 0.01 0.03 -0.04 0.93 0.91 1a6yB1 ILE 148 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 1a6yB1 ASN 149 H -0.03 0.10 -0.19 -0.55 8.53 7.87 1a6yB1 ASN 149 HA -0.04 0.27 0.97 -0.75 4.76 5.21 1a6yB1 ASN 149 HB2 -0.03 -0.01 0.17 -0.04 2.88 2.96 1a6yB1 ASN 149 HB3 -0.02 0.02 -0.02 -0.04 2.79 2.73 1a6yB1 ASN 149 HD21 -0.02 0.05 -0.20 -0.04 7.03 6.82 1a6yB1 ASN 149 HD22 -0.02 0.00 -0.06 -0.04 7.74 7.62 1a6yB1 ARG 150 H -0.05 0.34 -0.20 -0.55 8.46 8.00 1a6yB1 ARG 150 HA -0.09 0.06 0.34 -0.75 4.34 3.89 1a6yB1 ARG 150 HB2 -0.10 -0.08 0.04 -0.04 1.90 1.72 1a6yB1 ARG 150 HB3 -0.06 0.30 0.11 -0.04 1.80 2.11 1a6yB1 ARG 150 HG2 -0.07 0.18 -0.02 -0.04 1.67 1.72 1a6yB1 ARG 150 HG3 -0.12 -0.02 -0.34 -0.04 1.67 1.15 1a6yB1 ARG 150 HD2 -0.05 -0.15 -0.07 -0.04 3.22 2.90 1a6yB1 ARG 150 HD3 -0.04 0.01 0.05 -0.04 3.22 3.19 1a6yB1 ASN 151 H -0.09 0.09 -0.66 -0.55 8.53 7.32 1a6yB1 ASN 151 HA -0.23 0.18 0.76 -0.75 4.76 4.72 1a6yB1 ASN 151 HB2 -0.08 0.04 -0.08 -0.04 2.88 2.73 1a6yB1 ASN 151 HB3 -0.10 0.01 0.06 -0.04 2.79 2.72 1a6yB1 ASN 151 HD21 -0.05 -0.03 -0.07 -0.04 7.03 6.83 1a6yB1 ASN 151 HD22 -0.05 0.04 -0.05 -0.04 7.74 7.63 1a6yB1 ARG 152 H -0.08 0.58 -0.11 -0.55 8.46 8.30 1a6yB1 ARG 152 HA -0.05 0.08 0.51 -0.75 4.34 4.13 1a6yB1 ARG 152 HB2 -0.05 -0.00 0.23 -0.04 1.90 2.04 1a6yB1 ARG 152 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.76 1a6yB1 ARG 152 HG2 -0.04 0.01 0.06 -0.04 1.67 1.66 1a6yB1 ARG 152 HG3 -0.04 -0.06 0.24 -0.04 1.67 1.76 1a6yB1 ARG 152 HD2 -0.03 -0.01 0.06 -0.04 3.22 3.20 1a6yB1 ARG 152 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 1a6yB1 CYS 153 H -0.07 0.22 -0.03 -0.55 8.50 8.07 1a6yB1 CYS 153 HA -0.05 0.24 0.97 -0.75 4.58 4.99 1a6yB1 CYS 153 HB2 -0.02 0.03 -0.00 -0.04 2.97 2.94 1a6yB1 CYS 153 HB3 -0.03 0.03 0.11 -0.04 2.97 3.03 1a6yB1 GLN 154 H -0.11 0.29 0.02 -0.55 8.47 8.12 1a6yB1 GLN 154 HA -0.33 0.12 0.36 -0.75 4.36 3.76 1a6yB1 GLN 154 HB2 -0.32 -0.10 0.20 -0.04 2.15 1.88 1a6yB1 GLN 154 HB3 -0.73 0.04 0.04 -0.04 2.02 1.34 1a6yB1 GLN 154 HG2 -0.27 0.05 -0.01 -0.04 2.40 2.12 1a6yB1 GLN 154 HG3 -0.15 0.07 0.08 -0.04 2.39 2.35 1a6yB1 GLN 154 HE21 0.06 0.01 0.01 -0.04 6.97 7.01 1a6yB1 GLN 154 HE22 -0.06 0.03 0.01 -0.04 7.69 7.63 1a6yB1 GLN 155 H 0.01 0.21 -0.01 -0.55 8.47 8.13 1a6yB1 GLN 155 HA 0.27 0.07 0.30 -0.75 4.36 4.24 1a6yB1 GLN 155 HB2 0.07 -0.01 -0.07 -0.04 2.15 2.10 1a6yB1 GLN 155 HB3 0.08 -0.03 -0.19 -0.04 2.02 1.85 1a6yB1 GLN 155 HG2 0.21 0.10 -0.03 -0.04 2.40 2.64 1a6yB1 GLN 155 HG3 0.10 -0.08 -0.03 -0.04 2.39 2.34 1a6yB1 GLN 155 HE21 0.17 0.03 -0.00 -0.04 6.97 7.12 1a6yB1 GLN 155 HE22 0.20 0.07 -0.01 -0.04 7.69 7.91 1a6yB1 CYS 156 H 0.02 0.03 -0.66 -0.55 8.50 7.34 1a6yB1 CYS 156 HA 0.04 0.11 0.44 -0.75 4.58 4.42 1a6yB1 CYS 156 HB2 -0.01 0.03 -0.02 -0.04 2.97 2.93 1a6yB1 CYS 156 HB3 0.00 0.11 -0.19 -0.04 2.97 2.85 1a6yB1 ARG 157 H -0.01 0.73 0.12 -0.55 8.46 8.75 1a6yB1 ARG 157 HA 0.02 0.06 0.45 -0.75 4.34 4.11 1a6yB1 ARG 157 HB2 -0.21 0.15 0.16 -0.04 1.90 1.96 1a6yB1 ARG 157 HB3 -0.21 -0.05 0.17 -0.04 1.80 1.67 1a6yB1 ARG 157 HG2 0.04 -0.11 -0.14 -0.04 1.67 1.42 1a6yB1 ARG 157 HG3 -0.11 -0.03 -0.00 -0.04 1.67 1.48 1a6yB1 ARG 157 HD2 -0.70 0.32 0.04 -0.04 3.22 2.85 1a6yB1 ARG 157 HD3 -1.68 -0.05 -0.07 -0.04 3.22 1.39 1a6yB1 PHE 158 H 0.41 0.38 -0.15 -0.55 8.34 8.42 1a6yB1 PHE 158 HA 0.29 -0.02 0.31 -0.75 4.62 4.45 1a6yB1 PHE 158 HB2 0.29 -0.03 -0.01 -0.04 3.15 3.36 1a6yB1 PHE 158 HB3 0.19 0.10 0.01 -0.04 3.06 3.31 1a6yB1 PHE 158 HD2 0.06 -0.06 0.01 -0.04 7.28 7.25 1a6yB1 PHE 158 HE2 -0.41 0.02 -0.04 -0.04 7.38 6.92 1a6yB1 PHE 158 HZ -0.25 0.04 -0.06 -0.04 7.32 7.01 1a6yB1 LYS 159 H 0.13 0.52 -0.29 -0.55 8.42 8.23 1a6yB1 LYS 159 HA -0.21 0.01 0.37 -0.75 4.32 3.74 1a6yB1 LYS 159 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1a6yB1 LYS 159 HB3 0.02 0.05 0.11 -0.04 1.79 1.94 1a6yB1 LYS 159 HG2 -0.01 0.05 -0.28 -0.04 1.46 1.17 1a6yB1 LYS 159 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 1a6yB1 LYS 159 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.57 1a6yB1 LYS 159 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1a6yB1 LYS 159 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1a6yB1 LYS 159 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1a6yB1 LYS 160 H 0.07 0.30 -0.79 -0.55 8.42 7.45 1a6yB1 LYS 160 HA 0.01 0.08 0.56 -0.75 4.32 4.21 1a6yB1 LYS 160 HB2 0.03 0.13 0.15 -0.04 1.87 2.13 1a6yB1 LYS 160 HB3 0.06 0.08 0.29 -0.04 1.79 2.19 1a6yB1 LYS 160 HG2 0.02 0.06 0.09 -0.04 1.46 1.59 1a6yB1 LYS 160 HG3 0.03 -0.12 -0.02 -0.04 1.46 1.31 1a6yB1 LYS 160 HD2 0.01 -0.02 0.10 -0.04 1.69 1.73 1a6yB1 LYS 160 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1a6yB1 LYS 160 HE2 0.01 0.06 0.08 -0.04 2.99 3.09 1a6yB1 LYS 160 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 1a6yB1 CYS 161 H 0.16 0.63 0.12 -0.55 8.50 8.86 1a6yB1 CYS 161 HA 0.09 -0.07 0.33 -0.75 4.58 4.18 1a6yB1 CYS 161 HB2 0.47 0.19 0.22 -0.04 2.97 3.82 1a6yB1 CYS 161 HB3 0.43 -0.04 -0.01 -0.04 2.97 3.31 1a6yB1 LEU 162 H -0.05 0.65 -0.05 -0.55 8.37 8.38 1a6yB1 LEU 162 HA 0.05 0.08 0.30 -0.75 4.35 4.03 1a6yB1 LEU 162 HB2 -0.21 0.05 0.02 -0.04 1.64 1.46 1a6yB1 LEU 162 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.49 1a6yB1 LEU 162 HG -0.71 0.11 0.07 -0.04 1.64 1.07 1a6yB1 LEU 162 HD13 -0.86 -0.02 -0.06 -0.04 0.93 -0.05 1a6yB1 LEU 162 HD23 0.13 0.01 0.00 -0.04 0.89 0.99 1a6yB1 SER 163 H -0.03 0.19 -0.73 -0.55 8.46 7.35 1a6yB1 SER 163 HA -0.02 -0.03 0.31 -0.75 4.49 3.99 1a6yB1 SER 163 HB2 -0.02 0.17 0.24 -0.04 3.95 4.29 1a6yB1 SER 163 HB3 -0.00 0.08 0.26 -0.04 3.93 4.23 1a6yB1 VAL 164 H -0.00 0.42 -0.32 -0.55 8.24 7.79 1a6yB1 VAL 164 HA -0.00 0.13 0.75 -0.75 4.13 4.26 1a6yB1 VAL 164 HB -0.01 -0.10 0.02 -0.04 2.12 2.00 1a6yB1 VAL 164 HG13 0.01 0.05 -0.07 -0.04 0.97 0.91 1a6yB1 VAL 164 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 1a6yB1 GLY 165 H -0.02 0.30 -0.09 -0.55 8.43 8.07 1a6yB1 GLY 165 HA2 -0.02 0.03 0.20 -0.51 4.01 3.71 1a6yB1 GLY 165 HA3 -0.03 0.18 0.83 -0.51 4.01 4.48 1a6yB1 MET 166 H -0.10 0.21 -0.01 -0.55 8.47 8.02 1a6yB1 MET 166 HA -0.25 0.28 0.31 -0.75 4.52 4.11 1a6yB1 MET 166 HB2 -0.43 -0.05 -0.09 -0.04 2.15 1.54 1a6yB1 MET 166 HB3 -1.48 -0.08 -0.11 -0.04 2.03 0.32 1a6yB1 MET 166 HG2 -0.24 0.10 -0.17 -0.04 2.63 2.28 1a6yB1 MET 166 HG3 -0.15 0.07 -0.05 -0.04 2.56 2.38 1a6yB1 MET 166 HE3 -0.33 -0.01 -0.20 -0.04 2.10 1.51 1a6yB1 SER 167 H -0.09 0.82 0.45 -0.55 8.46 9.10 1a6yB1 SER 167 HA 0.19 0.13 0.86 -0.75 4.49 4.92 1a6yB1 SER 167 HB2 0.05 0.17 -0.10 -0.04 3.95 4.03 1a6yB1 SER 167 HB3 0.03 0.09 0.02 -0.04 3.93 4.02 1a6yB1 ARG 168 H 0.20 0.25 0.16 -0.55 8.46 8.51 1a6yB1 ARG 168 HA 0.31 0.05 0.50 -0.75 4.34 4.44 1a6yB1 ARG 168 HB2 0.13 0.02 0.09 -0.04 1.90 2.11 1a6yB1 ARG 168 HB3 0.15 0.04 0.07 -0.04 1.80 2.01 1a6yB1 ARG 168 HG2 0.28 -0.02 0.04 -0.04 1.67 1.93 1a6yB1 ARG 168 HG3 0.20 0.00 0.04 -0.04 1.67 1.87 1a6yB1 ARG 168 HD2 0.08 0.04 0.00 -0.04 3.22 3.30 1a6yB1 ARG 168 HD3 0.11 0.00 0.01 -0.04 3.22 3.29 1a6yB1 ASP 169 H 0.09 0.05 -0.32 -0.55 8.40 7.67 1a6yB1 ASP 169 HA 0.07 0.15 0.57 -0.75 4.63 4.67 1a6yB1 ASP 169 HB2 0.05 0.02 0.00 -0.04 2.71 2.74 1a6yB1 ASP 169 HB3 0.05 0.05 0.13 -0.04 2.70 2.89 1a6yB1 ALA 170 H 0.05 0.33 -0.58 -0.55 8.40 7.65 1a6yB1 ALA 170 HA 0.04 0.26 0.88 -0.75 4.34 4.76 1a6yB1 ALA 170 HB3 -0.01 0.05 -0.00 -0.04 1.41 1.41 1a6yB1 VAL 171 H 0.01 0.11 -0.18 -0.55 8.24 7.62 1a6yB1 VAL 171 HA -0.18 -0.14 0.35 -0.75 4.13 3.41 1a6yB1 VAL 171 HB -0.01 0.09 0.07 -0.04 2.12 2.23 1a6yB1 VAL 171 HG13 -0.43 -0.03 -0.21 -0.04 0.97 0.26 1a6yB1 VAL 171 HG23 -0.13 -0.03 0.11 -0.04 0.95 0.86 1a6yB1 ARG 172 H -0.02 0.11 0.05 -0.55 8.46 8.04 1a6yB1 ARG 172 HA 0.09 0.16 0.82 -0.75 4.34 4.67 1a6yB1 ARG 172 HB2 0.28 0.06 -0.02 -0.04 1.90 2.18 1a6yB1 ARG 172 HB3 0.33 -0.08 0.18 -0.04 1.80 2.20 1a6yB1 ARG 172 HG2 0.02 0.26 -0.11 -0.04 1.67 1.81 1a6yB1 ARG 172 HG3 0.02 -0.03 0.03 -0.04 1.67 1.64 1a6yB1 ARG 172 HD2 -0.17 -0.00 0.02 -0.04 3.22 3.03 1a6yB1 ARG 172 HD3 -0.39 -0.04 -0.00 -0.04 3.22 2.74 1a6yB1 PHE 173 H 0.23 0.12 -0.03 -0.55 8.34 8.11 1a6yB1 PHE 173 HA 0.00 0.06 0.62 -0.75 4.62 4.55 1a6yB1 PHE 173 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 1a6yB1 PHE 173 HB3 0.00 -0.02 0.04 -0.04 3.06 3.05 1a6yB1 PHE 173 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 1a6yB1 PHE 173 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 1a6yB1 PHE 173 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1a6yB1 GLY 174 H 0.27 -0.01 0.10 -0.55 8.43 8.24 1a6yB1 GLY 174 HA2 0.08 -0.10 0.39 -0.51 4.01 3.87 1a6yB1 GLY 174 HA3 0.07 0.06 0.27 -0.51 4.01 3.90 1a6yB1 ARG 175 H 0.02 -0.01 0.10 -0.55 8.46 8.02 1a6yB1 ARG 175 HA -0.00 -0.07 0.35 -0.75 4.34 3.86 1a6yB1 ARG 175 HB2 0.00 -0.07 0.12 -0.04 1.90 1.92 1a6yB1 ARG 175 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 1a6yB1 ARG 175 HG2 -0.02 0.41 -0.36 -0.04 1.67 1.66 1a6yB1 ARG 175 HG3 -0.01 -0.08 0.07 -0.04 1.67 1.60 1a6yB1 ARG 175 HD2 -0.00 -0.08 -0.00 -0.04 3.22 3.09 1a6yB1 ARG 175 HD3 -0.01 -0.06 -0.07 -0.04 3.22 3.04 1a6yB1 ILE 176 H -0.03 0.00 0.15 -0.55 8.25 7.82 1a6yB1 ILE 176 HA -0.08 0.15 0.54 -0.75 4.18 4.04 1a6yB1 ILE 176 HB -0.06 -0.05 0.13 -0.04 1.89 1.87 1a6yB1 ILE 176 HG12 -0.16 0.03 0.01 -0.04 1.49 1.33 1a6yB1 ILE 176 HG13 -0.07 -0.07 0.03 -0.04 1.21 1.06 1a6yB1 ILE 176 HG23 -0.11 0.03 -0.18 -0.04 0.93 0.63 1a6yB1 ILE 176 HD13 -0.08 -0.01 -0.02 -0.04 0.88 0.73 1a6yB1 PRO 177 HA -0.03 0.08 0.37 -0.51 4.44 4.35 1a6yB1 PRO 177 HB2 -0.03 -0.29 0.20 -0.04 2.28 2.12 1a6yB1 PRO 177 HB3 -0.03 0.08 0.11 -0.04 2.02 2.15 1a6yB1 PRO 177 HG2 -0.07 0.02 -0.05 -0.04 2.03 1.89 1a6yB1 PRO 177 HG3 -0.06 0.05 0.07 -0.04 2.03 2.04 1a6yB1 PRO 177 HD2 -0.11 0.05 0.21 -0.04 3.68 3.79 1a6yB1 PRO 177 HD3 -0.05 0.26 0.19 -0.04 3.65 4.01 1a6yB1 LYS 178 H -0.03 0.06 0.02 -0.55 8.42 7.92 1a6yB1 LYS 178 HA -0.03 0.16 0.24 -0.75 4.32 3.92 1a6yB1 LYS 178 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.74 1a6yB1 LYS 178 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1a6yB1 LYS 178 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 1a6yB1 LYS 178 HG3 -0.02 0.21 -0.67 -0.04 1.46 0.94 1a6yB1 LYS 178 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.50 1a6yB1 LYS 178 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1a6yB1 LYS 178 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1a6yB1 LYS 178 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.95