============================================================================= 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 13 1.000 15.281 10.441 -23.556 -99.200 -91.000 HIS 14 0.900 17.079 8.503 -15.998 -99.200 -91.000 TYR 15 0.840 17.715 2.100 -18.397 -99.200 -91.000 PHE 26 1.000 10.289 -2.112 -11.321 -99.200 -91.000 PHE 27 1.000 13.817 -0.913 -18.455 -99.200 -91.000 TYR 37 0.840 10.081 -7.667 -11.180 -99.200 -91.000 PHE 61 1.000 10.502 -5.349 -16.914 -99.200 -91.000 PHE 76 1.000 25.351 6.837 -21.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6yA1 LEU 99 HA 0.02 -0.02 0.16 -0.75 4.35 3.76 1a6yA1 LEU 99 HB2 0.04 -0.03 -0.12 -0.04 1.64 1.49 1a6yA1 LEU 99 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 1a6yA1 LEU 99 HG 0.02 0.02 -0.01 -0.04 1.64 1.64 1a6yA1 LEU 99 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.85 1a6yA1 LEU 99 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1a6yA1 LEU 100 H 0.03 0.19 0.04 -0.55 8.37 8.08 1a6yA1 LEU 100 HA 0.02 0.14 0.94 -0.75 4.35 4.70 1a6yA1 LEU 100 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 1a6yA1 LEU 100 HB3 0.01 0.02 -0.11 -0.04 1.64 1.52 1a6yA1 LEU 100 HG 0.01 -0.04 -0.27 -0.04 1.64 1.31 1a6yA1 LEU 100 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1a6yA1 LEU 100 HD23 0.01 0.12 -0.14 -0.04 0.89 0.84 1a6yA1 CYS 101 H 0.02 0.93 0.01 -0.55 8.50 8.91 1a6yA1 CYS 101 HA 0.03 -0.00 0.14 -0.75 4.58 4.00 1a6yA1 CYS 101 HB2 0.02 0.07 -0.09 -0.04 2.97 2.93 1a6yA1 CYS 101 HB3 0.01 -0.10 0.04 -0.04 2.97 2.88 1a6yA1 LYS 102 H 0.01 0.76 0.32 -0.55 8.42 8.96 1a6yA1 LYS 102 HA 0.00 0.08 0.49 -0.75 4.32 4.14 1a6yA1 LYS 102 HB2 0.00 -0.02 0.30 -0.04 1.87 2.11 1a6yA1 LYS 102 HB3 -0.02 0.03 0.19 -0.04 1.79 1.95 1a6yA1 LYS 102 HG2 0.00 -0.03 0.16 -0.04 1.46 1.56 1a6yA1 LYS 102 HG3 0.00 -0.01 0.17 -0.04 1.46 1.57 1a6yA1 LYS 102 HD2 -0.03 0.07 0.20 -0.04 1.69 1.89 1a6yA1 LYS 102 HD3 -0.02 -0.03 0.26 -0.04 1.68 1.86 1a6yA1 LYS 102 HE2 -0.00 -0.05 0.09 -0.04 2.99 2.99 1a6yA1 LYS 102 HE3 -0.00 0.02 0.12 -0.04 2.99 3.09 1a6yA1 VAL 103 H -0.00 -0.24 -1.11 -0.55 8.24 6.34 1a6yA1 VAL 103 HA -0.02 0.37 0.98 -0.75 4.13 4.71 1a6yA1 VAL 103 HB 0.00 -0.20 -0.07 -0.04 2.12 1.82 1a6yA1 VAL 103 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 1a6yA1 VAL 103 HG23 -0.03 0.03 -0.25 -0.04 0.95 0.66 1a6yA1 CYS 104 H -0.00 -0.01 0.01 -0.55 8.50 7.94 1a6yA1 CYS 104 HA -0.02 0.46 0.63 -0.75 4.58 4.89 1a6yA1 CYS 104 HB2 -0.03 -0.05 -0.27 -0.04 2.97 2.58 1a6yA1 CYS 104 HB3 -0.03 0.11 -0.37 -0.04 2.97 2.65 1a6yA1 GLY 105 H -0.00 0.33 0.05 -0.55 8.43 8.26 1a6yA1 GLY 105 HA2 0.00 0.15 0.33 -0.51 4.01 3.98 1a6yA1 GLY 105 HA3 -0.00 0.01 0.26 -0.51 4.01 3.78 1a6yA1 ASP 106 H -0.00 -0.10 -0.89 -0.55 8.40 6.86 1a6yA1 ASP 106 HA 0.00 0.08 0.56 -0.75 4.63 4.52 1a6yA1 ASP 106 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 1a6yA1 ASP 106 HB3 0.00 -0.16 0.01 -0.04 2.70 2.51 1a6yA1 VAL 107 H 0.01 0.10 0.18 -0.55 8.24 7.99 1a6yA1 VAL 107 HA 0.02 0.22 0.49 -0.75 4.13 4.10 1a6yA1 VAL 107 HB 0.02 -0.11 0.11 -0.04 2.12 2.09 1a6yA1 VAL 107 HG13 0.02 0.06 -0.13 -0.04 0.97 0.89 1a6yA1 VAL 107 HG23 0.01 0.02 0.11 -0.04 0.95 1.05 1a6yA1 ALA 108 H 0.03 0.56 0.05 -0.55 8.40 8.50 1a6yA1 ALA 108 HA 0.06 -0.07 0.22 -0.75 4.34 3.79 1a6yA1 ALA 108 HB3 0.06 0.01 -0.40 -0.04 1.41 1.04 1a6yA1 SER 109 H 0.12 0.36 0.43 -0.55 8.46 8.82 1a6yA1 SER 109 HA 0.07 0.16 0.65 -0.75 4.49 4.63 1a6yA1 SER 109 HB2 0.11 0.04 0.08 -0.04 3.95 4.14 1a6yA1 SER 109 HB3 0.07 -0.12 0.14 -0.04 3.93 3.98 1a6yA1 GLY 110 H 0.21 0.29 0.16 -0.55 8.43 8.55 1a6yA1 GLY 110 HA2 0.01 0.13 0.26 -0.51 4.01 3.90 1a6yA1 GLY 110 HA3 -0.13 0.09 0.38 -0.51 4.01 3.85 1a6yA1 PHE 111 H -0.06 0.22 0.12 -0.55 8.34 8.07 1a6yA1 PHE 111 HA -0.10 0.07 0.49 -0.75 4.62 4.32 1a6yA1 PHE 111 HB2 -0.10 0.00 0.07 -0.04 3.15 3.07 1a6yA1 PHE 111 HB3 -0.17 0.06 0.17 -0.04 3.06 3.07 1a6yA1 PHE 111 HD2 -0.09 -0.01 -0.11 -0.04 7.28 7.03 1a6yA1 PHE 111 HE2 -0.04 0.10 -0.12 -0.04 7.38 7.28 1a6yA1 PHE 111 HZ -0.02 0.13 -0.15 -0.04 7.32 7.24 1a6yA1 HIS 112 H -0.31 1.24 0.40 -0.55 8.41 9.19 1a6yA1 HIS 112 HA -0.26 0.14 1.00 -0.75 4.63 4.76 1a6yA1 HIS 112 HB2 -0.03 0.03 -0.03 -0.04 3.26 3.19 1a6yA1 HIS 112 HB3 0.06 -0.02 -0.12 -0.04 3.20 3.08 1a6yA1 HIS 112 HD2 -0.01 0.08 -0.11 -0.04 6.97 6.89 1a6yA1 HIS 112 HE1 -0.01 0.03 -0.15 -0.04 7.75 7.58 1a6yA1 TYR 113 H -0.40 0.14 0.12 -0.55 8.29 7.60 1a6yA1 TYR 113 HA -0.03 0.08 0.32 -0.75 4.56 4.18 1a6yA1 TYR 113 HB2 -0.11 0.11 -0.19 -0.04 3.06 2.83 1a6yA1 TYR 113 HB3 0.02 -0.15 0.14 -0.04 2.98 2.95 1a6yA1 TYR 113 HD2 0.17 -0.00 -0.28 -0.04 7.15 7.00 1a6yA1 TYR 113 HE2 0.10 -0.01 -0.05 -0.04 6.85 6.85 1a6yA1 GLY 114 H -0.46 -0.12 -0.69 -0.55 8.43 6.61 1a6yA1 GLY 114 HA2 -0.27 0.08 0.16 -0.51 4.01 3.48 1a6yA1 GLY 114 HA3 -0.11 0.21 0.63 -0.51 4.01 4.23 1a6yA1 VAL 115 H -0.86 0.08 -0.07 -0.55 8.24 6.85 1a6yA1 VAL 115 HA -0.22 0.09 0.57 -0.75 4.13 3.82 1a6yA1 VAL 115 HB -0.18 0.00 -0.26 -0.04 2.12 1.65 1a6yA1 VAL 115 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.74 1a6yA1 VAL 115 HG23 -0.11 0.04 -0.28 -0.04 0.95 0.56 1a6yA1 LEU 116 H -0.01 0.20 0.19 -0.55 8.37 8.21 1a6yA1 LEU 116 HA 0.04 0.17 0.69 -0.75 4.35 4.49 1a6yA1 LEU 116 HB2 0.05 0.06 0.11 -0.04 1.64 1.83 1a6yA1 LEU 116 HB3 0.08 0.00 -0.04 -0.04 1.64 1.64 1a6yA1 LEU 116 HG 0.21 -0.08 0.09 -0.04 1.64 1.81 1a6yA1 LEU 116 HD13 0.08 0.01 0.05 -0.04 0.93 1.03 1a6yA1 LEU 116 HD23 0.17 0.01 -0.07 -0.04 0.89 0.95 1a6yA1 ALA 117 H 0.16 0.65 0.38 -0.55 8.40 9.03 1a6yA1 ALA 117 HA 0.05 -0.07 0.71 -0.75 4.34 4.28 1a6yA1 ALA 117 HB3 0.07 0.03 -0.16 -0.04 1.41 1.31 1a6yA1 CYS 118 H 0.03 0.08 0.14 -0.55 8.50 8.20 1a6yA1 CYS 118 HA 0.04 0.10 0.95 -0.75 4.58 4.92 1a6yA1 CYS 118 HB2 0.02 0.05 0.14 -0.04 2.97 3.14 1a6yA1 CYS 118 HB3 0.02 0.24 -0.14 -0.04 2.97 3.05 1a6yA1 GLU 119 H 0.01 0.28 0.18 -0.55 8.60 8.52 1a6yA1 GLU 119 HA -0.08 0.07 0.32 -0.75 4.29 3.85 1a6yA1 GLU 119 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 1a6yA1 GLU 119 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1a6yA1 GLU 119 HG2 0.02 -0.02 0.13 -0.04 2.34 2.44 1a6yA1 GLU 119 HG3 0.02 0.08 0.06 -0.04 2.34 2.46 1a6yA1 GLY 120 H 0.01 0.08 -0.28 -0.55 8.43 7.70 1a6yA1 GLY 120 HA2 0.05 0.10 0.30 -0.51 4.01 3.95 1a6yA1 GLY 120 HA3 0.02 0.07 0.23 -0.51 4.01 3.82 1a6yA1 CYS 121 H 0.04 0.13 -0.21 -0.55 8.50 7.91 1a6yA1 CYS 121 HA 0.22 0.20 0.58 -0.75 4.58 4.83 1a6yA1 CYS 121 HB2 0.05 -0.11 0.04 -0.04 2.97 2.91 1a6yA1 CYS 121 HB3 0.11 0.13 -0.02 -0.04 2.97 3.14 1a6yA1 LYS 122 H -0.00 0.44 -0.20 -0.55 8.42 8.11 1a6yA1 LYS 122 HA 0.19 0.08 0.34 -0.75 4.32 4.18 1a6yA1 LYS 122 HB2 -0.50 -0.00 -0.07 -0.04 1.87 1.26 1a6yA1 LYS 122 HB3 -0.16 0.03 0.11 -0.04 1.79 1.73 1a6yA1 LYS 122 HG2 0.13 0.00 -0.26 -0.04 1.46 1.29 1a6yA1 LYS 122 HG3 0.15 -0.03 -0.07 -0.04 1.46 1.48 1a6yA1 LYS 122 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1a6yA1 LYS 122 HD3 -1.07 0.00 -0.11 -0.04 1.68 0.46 1a6yA1 LYS 122 HE2 -0.20 -0.04 -0.01 -0.04 2.99 2.70 1a6yA1 LYS 122 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1a6yA1 GLY 123 H 0.04 0.55 0.03 -0.55 8.43 8.50 1a6yA1 GLY 123 HA2 0.06 0.00 0.31 -0.51 4.01 3.87 1a6yA1 GLY 123 HA3 0.06 0.09 0.26 -0.51 4.01 3.91 1a6yA1 PHE 124 H 0.22 0.45 -0.36 -0.55 8.34 8.09 1a6yA1 PHE 124 HA 0.02 0.00 0.36 -0.75 4.62 4.26 1a6yA1 PHE 124 HB2 0.02 -0.03 0.09 -0.04 3.15 3.20 1a6yA1 PHE 124 HB3 0.06 0.01 0.13 -0.04 3.06 3.22 1a6yA1 PHE 124 HD2 0.08 0.01 -0.12 -0.04 7.28 7.21 1a6yA1 PHE 124 HE2 0.04 -0.03 -0.20 -0.04 7.38 7.15 1a6yA1 PHE 124 HZ -0.08 0.11 0.04 -0.04 7.32 7.35 1a6yA1 PHE 125 H 0.18 0.45 -0.61 -0.55 8.34 7.80 1a6yA1 PHE 125 HA -0.22 0.08 0.62 -0.75 4.62 4.35 1a6yA1 PHE 125 HB2 -0.01 0.10 0.10 -0.04 3.15 3.30 1a6yA1 PHE 125 HB3 -0.27 0.01 0.18 -0.04 3.06 2.93 1a6yA1 PHE 125 HD2 -0.72 -0.01 -0.07 -0.04 7.28 6.43 1a6yA1 PHE 125 HE2 -0.13 -0.05 -0.17 -0.04 7.38 6.99 1a6yA1 PHE 125 HZ -0.06 0.03 -0.18 -0.04 7.32 7.07 1a6yA1 ARG 126 H -0.08 0.55 0.09 -0.55 8.46 8.46 1a6yA1 ARG 126 HA -0.43 -0.01 0.31 -0.75 4.34 3.46 1a6yA1 ARG 126 HB2 0.01 -0.01 0.04 -0.04 1.90 1.90 1a6yA1 ARG 126 HB3 0.18 -0.03 0.07 -0.04 1.80 1.97 1a6yA1 ARG 126 HG2 0.07 -0.09 -0.00 -0.04 1.67 1.61 1a6yA1 ARG 126 HG3 -0.05 0.14 0.11 -0.04 1.67 1.83 1a6yA1 ARG 126 HD2 -0.02 0.03 -0.15 -0.04 3.22 3.03 1a6yA1 ARG 126 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 1a6yA1 ARG 127 H -0.20 0.53 -0.39 -0.55 8.46 7.85 1a6yA1 ARG 127 HA -0.17 0.03 0.29 -0.75 4.34 3.74 1a6yA1 ARG 127 HB2 -0.09 0.10 0.07 -0.04 1.90 1.94 1a6yA1 ARG 127 HB3 -0.23 0.09 0.00 -0.04 1.80 1.62 1a6yA1 ARG 127 HG2 -0.10 -0.01 -0.08 -0.04 1.67 1.44 1a6yA1 ARG 127 HG3 -0.06 -0.03 -0.01 -0.04 1.67 1.52 1a6yA1 ARG 127 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 1a6yA1 ARG 127 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 1a6yA1 SER 128 H -0.57 0.41 -0.42 -0.55 8.46 7.34 1a6yA1 SER 128 HA -0.68 0.00 0.38 -0.75 4.49 3.44 1a6yA1 SER 128 HB2 -1.01 0.05 0.11 -0.04 3.95 3.06 1a6yA1 SER 128 HB3 -1.82 -0.09 0.06 -0.04 3.93 2.04 1a6yA1 ILE 129 H -0.57 0.31 -0.08 -0.55 8.25 7.36 1a6yA1 ILE 129 HA -0.24 0.18 0.80 -0.75 4.18 4.17 1a6yA1 ILE 129 HB -0.21 -0.05 0.05 -0.04 1.89 1.64 1a6yA1 ILE 129 HG12 -0.67 0.12 0.08 -0.04 1.49 0.98 1a6yA1 ILE 129 HG13 -0.29 0.06 -0.10 -0.04 1.21 0.84 1a6yA1 ILE 129 HG23 -0.51 0.00 -0.04 -0.04 0.93 0.34 1a6yA1 ILE 129 HD13 -0.49 -0.04 -0.07 -0.04 0.88 0.24 1a6yA1 GLN 130 H -0.29 0.58 -0.02 -0.55 8.47 8.19 1a6yA1 GLN 130 HA -0.12 0.03 0.43 -0.75 4.36 3.95 1a6yA1 GLN 130 HB2 -0.13 -0.02 0.17 -0.04 2.15 2.13 1a6yA1 GLN 130 HB3 -0.12 -0.00 0.12 -0.04 2.02 1.97 1a6yA1 GLN 130 HG2 -0.05 -0.01 0.07 -0.04 2.40 2.37 1a6yA1 GLN 130 HG3 -0.04 -0.07 0.04 -0.04 2.39 2.28 1a6yA1 GLN 130 HE21 -0.04 -0.04 0.04 -0.04 6.97 6.89 1a6yA1 GLN 130 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.59 1a6yA1 GLN 131 H -0.18 0.51 -0.97 -0.55 8.47 7.27 1a6yA1 GLN 131 HA -0.10 -0.01 0.27 -0.75 4.36 3.77 1a6yA1 GLN 131 HB2 -0.12 -0.14 0.08 -0.04 2.15 1.93 1a6yA1 GLN 131 HB3 -0.11 0.19 0.21 -0.04 2.02 2.27 1a6yA1 GLN 131 HG2 -0.22 0.16 -0.38 -0.04 2.40 1.91 1a6yA1 GLN 131 HG3 -0.25 -0.19 -0.16 -0.04 2.39 1.75 1a6yA1 GLN 131 HE21 -0.09 -0.15 -0.03 -0.04 6.97 6.66 1a6yA1 GLN 131 HE22 -0.17 0.23 0.09 -0.04 7.69 7.81 1a6yA1 ASN 132 H -0.10 0.11 0.05 -0.55 8.53 8.04 1a6yA1 ASN 132 HA -0.12 0.27 0.77 -0.75 4.76 4.92 1a6yA1 ASN 132 HB2 -0.06 -0.05 0.12 -0.04 2.88 2.84 1a6yA1 ASN 132 HB3 -0.06 -0.02 0.21 -0.04 2.79 2.88 1a6yA1 ASN 132 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.97 1a6yA1 ASN 132 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 1a6yA1 ILE 133 H -0.23 0.20 -0.43 -0.55 8.25 7.23 1a6yA1 ILE 133 HA -0.13 -0.01 0.39 -0.75 4.18 3.67 1a6yA1 ILE 133 HB -0.34 -0.10 -0.09 -0.04 1.89 1.31 1a6yA1 ILE 133 HG12 -0.33 0.00 -0.08 -0.04 1.49 1.04 1a6yA1 ILE 133 HG13 -0.65 0.05 0.02 -0.04 1.21 0.59 1a6yA1 ILE 133 HG23 -0.12 -0.01 -0.03 -0.04 0.93 0.74 1a6yA1 ILE 133 HD13 -0.48 0.01 -0.08 -0.04 0.88 0.29 1a6yA1 GLN 133 H -0.08 0.09 0.03 -0.55 8.47 7.97 1a6yA1 GLN 133 HA -0.08 0.29 0.87 -0.75 4.36 4.69 1a6yA1 GLN 133 HB2 -0.01 -0.07 0.15 -0.04 2.15 2.18 1a6yA1 GLN 133 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1a6yA1 GLN 133 HG2 -0.03 0.07 -0.07 -0.04 2.40 2.33 1a6yA1 GLN 133 HG3 -0.04 0.06 -0.07 -0.04 2.39 2.30 1a6yA1 GLN 133 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.92 1a6yA1 GLN 133 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.63 1a6yA1 TYR 134 H -0.23 0.20 -0.26 -0.55 8.29 7.45 1a6yA1 TYR 134 HA 0.01 -0.08 0.32 -0.75 4.56 4.05 1a6yA1 TYR 134 HB2 0.04 0.04 -0.01 -0.04 3.06 3.09 1a6yA1 TYR 134 HB3 0.06 -0.07 -0.11 -0.04 2.98 2.82 1a6yA1 TYR 134 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.05 1a6yA1 TYR 134 HE2 -0.23 0.01 -0.03 -0.04 6.85 6.57 1a6yA1 LYS 135 H 0.12 -0.02 0.18 -0.55 8.42 8.15 1a6yA1 LYS 135 HA 0.06 0.06 0.49 -0.75 4.32 4.18 1a6yA1 LYS 135 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 1a6yA1 LYS 135 HB3 0.04 -0.00 0.17 -0.04 1.79 1.96 1a6yA1 LYS 135 HG2 0.04 -0.09 0.16 -0.04 1.46 1.54 1a6yA1 LYS 135 HG3 0.03 0.00 0.07 -0.04 1.46 1.52 1a6yA1 LYS 135 HD2 0.02 0.01 0.06 -0.04 1.69 1.73 1a6yA1 LYS 135 HD3 0.00 -0.02 0.06 -0.04 1.68 1.68 1a6yA1 LYS 135 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1a6yA1 LYS 135 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1a6yA1 ARG 136 H 0.04 0.05 0.18 -0.55 8.46 8.18 1a6yA1 ARG 136 HA 0.05 0.06 0.33 -0.75 4.34 4.03 1a6yA1 ARG 136 HB2 0.02 0.00 -0.02 -0.04 1.90 1.87 1a6yA1 ARG 136 HB3 0.03 -0.02 0.16 -0.04 1.80 1.92 1a6yA1 ARG 136 HG2 0.03 0.04 0.11 -0.04 1.67 1.81 1a6yA1 ARG 136 HG3 0.03 -0.03 0.13 -0.04 1.67 1.75 1a6yA1 ARG 136 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1a6yA1 ARG 136 HD3 0.02 0.00 0.05 -0.04 3.22 3.26 1a6yA1 CYS 137 H 0.03 0.11 0.16 -0.55 8.50 8.25 1a6yA1 CYS 137 HA 0.02 0.14 0.71 -0.75 4.58 4.69 1a6yA1 CYS 137 HB2 0.03 0.05 0.06 -0.04 2.97 3.06 1a6yA1 CYS 137 HB3 0.02 0.03 0.05 -0.04 2.97 3.03 1a6yA1 LEU 138 H 0.00 0.07 0.14 -0.55 8.37 8.03 1a6yA1 LEU 138 HA 0.00 0.22 0.68 -0.75 4.35 4.50 1a6yA1 LEU 138 HB2 -0.00 -0.12 0.21 -0.04 1.64 1.68 1a6yA1 LEU 138 HB3 -0.00 0.06 0.06 -0.04 1.64 1.72 1a6yA1 LEU 138 HG -0.00 0.01 0.05 -0.04 1.64 1.66 1a6yA1 LEU 138 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1a6yA1 LEU 138 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 1a6yA1 LYS 139 H -0.00 0.07 0.06 -0.55 8.42 8.00 1a6yA1 LYS 139 HA -0.00 0.19 0.37 -0.75 4.32 4.13 1a6yA1 LYS 139 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 1a6yA1 LYS 139 HB3 -0.00 0.10 0.08 -0.04 1.79 1.92 1a6yA1 LYS 139 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.46 1a6yA1 LYS 139 HG3 -0.01 -0.09 0.10 -0.04 1.46 1.43 1a6yA1 LYS 139 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1a6yA1 LYS 139 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1a6yA1 LYS 139 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1a6yA1 LYS 139 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1a6yA1 ASN 140 H 0.00 0.65 0.04 -0.55 8.53 8.68 1a6yA1 ASN 140 HA 0.01 0.07 0.25 -0.75 4.76 4.34 1a6yA1 ASN 140 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 1a6yA1 ASN 140 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 1a6yA1 ASN 140 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 1a6yA1 ASN 140 HD22 0.00 -0.10 0.21 -0.04 7.74 7.81 1a6yA1 GLU 141 H 0.01 -0.01 -0.39 -0.55 8.60 7.67 1a6yA1 GLU 141 HA 0.01 -0.12 0.18 -0.75 4.29 3.61 1a6yA1 GLU 141 HB2 0.01 0.13 -0.27 -0.04 2.09 1.92 1a6yA1 GLU 141 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 1a6yA1 GLU 141 HG2 0.03 -0.02 0.02 -0.04 2.34 2.32 1a6yA1 GLU 141 HG3 0.02 -0.09 -0.03 -0.04 2.34 2.19 1a6yA1 ASN 142 H 0.00 0.28 -0.63 -0.55 8.53 7.64 1a6yA1 ASN 142 HA 0.00 0.23 0.88 -0.75 4.76 5.11 1a6yA1 ASN 142 HB2 -0.00 0.00 0.11 -0.04 2.88 2.95 1a6yA1 ASN 142 HB3 -0.00 -0.05 0.16 -0.04 2.79 2.86 1a6yA1 ASN 142 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 1a6yA1 ASN 142 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.66 1a6yA1 CYS 143 H -0.00 0.03 -0.35 -0.55 8.50 7.63 1a6yA1 CYS 143 HA -0.01 0.03 0.49 -0.75 4.58 4.34 1a6yA1 CYS 143 HB2 -0.01 -0.08 0.03 -0.04 2.97 2.87 1a6yA1 CYS 143 HB3 -0.02 0.23 -0.02 -0.04 2.97 3.13 1a6yA1 SER 144 H -0.02 0.03 0.18 -0.55 8.46 8.11 1a6yA1 SER 144 HA -0.01 0.13 0.43 -0.75 4.49 4.28 1a6yA1 SER 144 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 1a6yA1 SER 144 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 1a6yA1 ILE 145 H -0.02 0.22 0.03 -0.55 8.25 7.92 1a6yA1 ILE 145 HA -0.04 0.08 0.57 -0.75 4.18 4.04 1a6yA1 ILE 145 HB -0.03 0.09 0.15 -0.04 1.89 2.06 1a6yA1 ILE 145 HG12 -0.02 0.10 -0.73 -0.04 1.49 0.80 1a6yA1 ILE 145 HG13 -0.02 0.06 -0.14 -0.04 1.21 1.07 1a6yA1 ILE 145 HG23 -0.06 -0.04 -0.11 -0.04 0.93 0.69 1a6yA1 ILE 145 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 1a6yA1 VAL 146 H -0.04 0.15 0.02 -0.55 8.24 7.83 1a6yA1 VAL 146 HA -0.02 0.21 0.79 -0.75 4.13 4.35 1a6yA1 VAL 146 HB -0.02 -0.16 -0.04 -0.04 2.12 1.86 1a6yA1 VAL 146 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 1a6yA1 VAL 146 HG23 -0.02 0.06 -0.34 -0.04 0.95 0.61 1a6yA1 ARG 147 H -0.02 0.31 0.14 -0.55 8.46 8.34 1a6yA1 ARG 147 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1a6yA1 ARG 147 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 1a6yA1 ARG 147 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 1a6yA1 ARG 147 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 1a6yA1 ARG 147 HG3 -0.01 -0.07 0.14 -0.04 1.67 1.69 1a6yA1 ARG 147 HD2 -0.00 -0.03 0.09 -0.04 3.22 3.23 1a6yA1 ARG 147 HD3 -0.01 0.04 0.00 -0.04 3.22 3.22 1a6yA1 ILE 148 H -0.02 -0.01 -0.41 -0.55 8.25 7.26 1a6yA1 ILE 148 HA -0.02 0.19 0.69 -0.75 4.18 4.29 1a6yA1 ILE 148 HB -0.01 -0.05 0.03 -0.04 1.89 1.82 1a6yA1 ILE 148 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 1a6yA1 ILE 148 HG13 -0.01 0.03 0.06 -0.04 1.21 1.24 1a6yA1 ILE 148 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.72 1a6yA1 ILE 148 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 1a6yA1 ASN 149 H -0.03 0.05 -0.09 -0.55 8.53 7.91 1a6yA1 ASN 149 HA -0.04 0.33 1.08 -0.75 4.76 5.38 1a6yA1 ASN 149 HB2 -0.04 0.00 0.15 -0.04 2.88 2.96 1a6yA1 ASN 149 HB3 -0.03 0.04 -0.11 -0.04 2.79 2.65 1a6yA1 ASN 149 HD21 -0.03 0.04 -0.29 -0.04 7.03 6.71 1a6yA1 ASN 149 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 1a6yA1 ARG 150 H -0.06 0.29 -0.13 -0.55 8.46 8.02 1a6yA1 ARG 150 HA -0.09 0.04 0.34 -0.75 4.34 3.87 1a6yA1 ARG 150 HB2 -0.12 0.01 -0.01 -0.04 1.90 1.74 1a6yA1 ARG 150 HB3 -0.07 0.10 -0.04 -0.04 1.80 1.75 1a6yA1 ARG 150 HG2 -0.07 0.00 -0.05 -0.04 1.67 1.51 1a6yA1 ARG 150 HG3 -0.12 0.02 -0.24 -0.04 1.67 1.29 1a6yA1 ARG 150 HD2 -0.06 -0.07 -0.13 -0.04 3.22 2.92 1a6yA1 ARG 150 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1a6yA1 ASN 151 H -0.09 0.08 -0.40 -0.55 8.53 7.59 1a6yA1 ASN 151 HA -0.20 0.25 0.63 -0.75 4.76 4.68 1a6yA1 ASN 151 HB2 -0.07 0.02 -0.04 -0.04 2.88 2.75 1a6yA1 ASN 151 HB3 -0.09 0.03 0.08 -0.04 2.79 2.77 1a6yA1 ASN 151 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.87 1a6yA1 ASN 151 HD22 -0.05 0.05 -0.05 -0.04 7.74 7.64 1a6yA1 ARG 152 H -0.08 0.38 -0.28 -0.55 8.46 7.92 1a6yA1 ARG 152 HA -0.06 0.11 0.44 -0.75 4.34 4.08 1a6yA1 ARG 152 HB2 -0.05 0.05 0.09 -0.04 1.90 1.95 1a6yA1 ARG 152 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 1a6yA1 ARG 152 HG2 -0.04 0.01 -0.04 -0.04 1.67 1.56 1a6yA1 ARG 152 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.60 1a6yA1 ARG 152 HD2 -0.03 -0.00 0.04 -0.04 3.22 3.19 1a6yA1 ARG 152 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1a6yA1 CYS 153 H -0.09 0.28 -0.05 -0.55 8.50 8.09 1a6yA1 CYS 153 HA -0.06 0.22 1.00 -0.75 4.58 4.98 1a6yA1 CYS 153 HB2 -0.03 0.04 -0.01 -0.04 2.97 2.92 1a6yA1 CYS 153 HB3 -0.04 0.07 0.11 -0.04 2.97 3.06 1a6yA1 GLN 154 H -0.12 0.24 0.11 -0.55 8.47 8.15 1a6yA1 GLN 154 HA -0.27 0.21 0.64 -0.75 4.36 4.19 1a6yA1 GLN 154 HB2 -0.46 -0.00 0.07 -0.04 2.15 1.72 1a6yA1 GLN 154 HB3 -1.18 0.05 0.03 -0.04 2.02 0.88 1a6yA1 GLN 154 HG2 -0.26 0.05 -0.07 -0.04 2.40 2.09 1a6yA1 GLN 154 HG3 -0.19 0.03 -0.07 -0.04 2.39 2.11 1a6yA1 GLN 154 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1a6yA1 GLN 154 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 1a6yA1 GLN 155 H -0.01 0.12 -0.01 -0.55 8.47 8.02 1a6yA1 GLN 155 HA 0.30 0.16 0.43 -0.75 4.36 4.50 1a6yA1 GLN 155 HB2 0.10 0.21 -0.01 -0.04 2.15 2.42 1a6yA1 GLN 155 HB3 0.08 -0.11 -0.02 -0.04 2.02 1.93 1a6yA1 GLN 155 HG2 0.14 -0.01 -0.04 -0.04 2.40 2.45 1a6yA1 GLN 155 HG3 0.19 0.09 -0.02 -0.04 2.39 2.61 1a6yA1 GLN 155 HE21 0.06 -0.06 0.01 -0.04 6.97 6.94 1a6yA1 GLN 155 HE22 0.09 0.07 -0.03 -0.04 7.69 7.78 1a6yA1 CYS 156 H 0.03 -0.01 -0.31 -0.55 8.50 7.66 1a6yA1 CYS 156 HA 0.05 0.16 0.44 -0.75 4.58 4.48 1a6yA1 CYS 156 HB2 -0.01 -0.01 -0.02 -0.04 2.97 2.89 1a6yA1 CYS 156 HB3 0.00 0.24 -0.07 -0.04 2.97 3.10 1a6yA1 ARG 157 H -0.02 0.26 -0.30 -0.55 8.46 7.86 1a6yA1 ARG 157 HA -0.02 0.11 0.49 -0.75 4.34 4.16 1a6yA1 ARG 157 HB2 -0.26 0.18 0.17 -0.04 1.90 1.95 1a6yA1 ARG 157 HB3 -0.43 0.02 0.11 -0.04 1.80 1.46 1a6yA1 ARG 157 HG2 -0.10 -0.02 -0.19 -0.04 1.67 1.32 1a6yA1 ARG 157 HG3 -0.18 -0.06 0.02 -0.04 1.67 1.40 1a6yA1 ARG 157 HD2 -0.75 0.16 -0.06 -0.04 3.22 2.52 1a6yA1 ARG 157 HD3 -2.62 0.02 -0.10 -0.04 3.22 0.47 1a6yA1 PHE 158 H 0.40 0.33 -0.35 -0.55 8.34 8.17 1a6yA1 PHE 158 HA 0.45 0.06 0.48 -0.75 4.62 4.86 1a6yA1 PHE 158 HB2 0.56 0.06 0.12 -0.04 3.15 3.84 1a6yA1 PHE 158 HB3 0.29 0.06 0.16 -0.04 3.06 3.53 1a6yA1 PHE 158 HD2 0.23 -0.02 0.01 -0.04 7.28 7.46 1a6yA1 PHE 158 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.34 1a6yA1 PHE 158 HZ -0.07 0.01 -0.11 -0.04 7.32 7.10 1a6yA1 LYS 159 H 0.20 0.59 0.01 -0.55 8.42 8.66 1a6yA1 LYS 159 HA -0.14 0.03 0.32 -0.75 4.32 3.78 1a6yA1 LYS 159 HB2 0.07 0.13 0.15 -0.04 1.87 2.19 1a6yA1 LYS 159 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 1a6yA1 LYS 159 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 1a6yA1 LYS 159 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1a6yA1 LYS 159 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1a6yA1 LYS 159 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 1a6yA1 LYS 159 HE2 -0.01 -0.00 -0.13 -0.04 2.99 2.81 1a6yA1 LYS 159 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 1a6yA1 LYS 160 H 0.04 0.35 -0.58 -0.55 8.42 7.68 1a6yA1 LYS 160 HA -0.02 0.04 0.33 -0.75 4.32 3.91 1a6yA1 LYS 160 HB2 0.00 0.10 0.09 -0.04 1.87 2.02 1a6yA1 LYS 160 HB3 0.02 0.08 0.08 -0.04 1.79 1.93 1a6yA1 LYS 160 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1a6yA1 LYS 160 HG3 -0.02 -0.06 -0.15 -0.04 1.46 1.19 1a6yA1 LYS 160 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 1a6yA1 LYS 160 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1a6yA1 LYS 160 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1a6yA1 LYS 160 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.90 1a6yA1 CYS 161 H 0.06 0.40 -0.24 -0.55 8.50 8.17 1a6yA1 CYS 161 HA -0.09 -0.07 0.42 -0.75 4.58 4.08 1a6yA1 CYS 161 HB2 0.17 0.22 0.27 -0.04 2.97 3.59 1a6yA1 CYS 161 HB3 -0.27 -0.08 -0.00 -0.04 2.97 2.57 1a6yA1 LEU 162 H -0.23 0.61 -0.24 -0.55 8.37 7.97 1a6yA1 LEU 162 HA -0.19 0.09 0.45 -0.75 4.35 3.95 1a6yA1 LEU 162 HB2 -0.22 0.09 0.16 -0.04 1.64 1.64 1a6yA1 LEU 162 HB3 -0.16 -0.05 0.22 -0.04 1.64 1.61 1a6yA1 LEU 162 HG -0.91 0.09 -0.07 -0.04 1.64 0.71 1a6yA1 LEU 162 HD13 -0.31 -0.02 0.00 -0.04 0.93 0.56 1a6yA1 LEU 162 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 1a6yA1 SER 163 H -0.11 0.16 -0.46 -0.55 8.46 7.51 1a6yA1 SER 163 HA -0.06 0.13 0.78 -0.75 4.49 4.59 1a6yA1 SER 163 HB2 -0.05 0.12 0.08 -0.04 3.95 4.06 1a6yA1 SER 163 HB3 -0.04 -0.11 0.09 -0.04 3.93 3.84 1a6yA1 VAL 164 H -0.09 0.28 0.25 -0.55 8.24 8.13 1a6yA1 VAL 164 HA -0.04 0.12 0.76 -0.75 4.13 4.22 1a6yA1 VAL 164 HB -0.05 -0.05 0.25 -0.04 2.12 2.24 1a6yA1 VAL 164 HG13 -0.04 0.09 0.12 -0.04 0.97 1.10 1a6yA1 VAL 164 HG23 -0.10 0.01 0.02 -0.04 0.95 0.85 1a6yA1 GLY 165 H -0.08 -0.04 -0.54 -0.55 8.43 7.23 1a6yA1 GLY 165 HA2 -0.06 -0.01 0.16 -0.51 4.01 3.59 1a6yA1 GLY 165 HA3 -0.05 0.11 0.48 -0.51 4.01 4.04 1a6yA1 MET 166 H -0.21 0.25 0.01 -0.55 8.47 7.97 1a6yA1 MET 166 HA -0.20 0.26 0.39 -0.75 4.52 4.22 1a6yA1 MET 166 HB2 -0.67 0.06 -0.02 -0.04 2.15 1.47 1a6yA1 MET 166 HB3 -1.15 -0.11 -0.10 -0.04 2.03 0.63 1a6yA1 MET 166 HG2 -0.22 0.10 -0.18 -0.04 2.63 2.29 1a6yA1 MET 166 HG3 -0.23 0.02 -0.10 -0.04 2.56 2.21 1a6yA1 MET 166 HE3 0.05 -0.01 -0.28 -0.04 2.10 1.81 1a6yA1 SER 167 H 0.04 1.07 0.46 -0.55 8.46 9.48 1a6yA1 SER 167 HA 0.29 0.01 0.33 -0.75 4.49 4.36 1a6yA1 SER 167 HB2 0.11 -0.22 0.10 -0.04 3.95 3.90 1a6yA1 SER 167 HB3 0.05 0.29 -0.02 -0.04 3.93 4.21 1a6yA1 ARG 168 H 0.23 0.21 0.16 -0.55 8.46 8.51 1a6yA1 ARG 168 HA 0.36 0.11 0.77 -0.75 4.34 4.83 1a6yA1 ARG 168 HB2 0.19 0.02 0.10 -0.04 1.90 2.18 1a6yA1 ARG 168 HB3 0.29 0.02 0.09 -0.04 1.80 2.17 1a6yA1 ARG 168 HG2 0.12 0.00 0.10 -0.04 1.67 1.85 1a6yA1 ARG 168 HG3 0.11 0.04 -0.09 -0.04 1.67 1.69 1a6yA1 ARG 168 HD2 0.06 0.04 -0.01 -0.04 3.22 3.27 1a6yA1 ARG 168 HD3 0.09 0.00 -0.03 -0.04 3.22 3.24 1a6yA1 ASP 169 H 0.12 0.11 -0.01 -0.55 8.40 8.07 1a6yA1 ASP 169 HA 0.08 0.13 0.45 -0.75 4.63 4.54 1a6yA1 ASP 169 HB2 0.06 0.04 0.14 -0.04 2.71 2.90 1a6yA1 ASP 169 HB3 0.07 -0.04 0.09 -0.04 2.70 2.78 1a6yA1 ALA 170 H 0.10 -0.00 -1.21 -0.55 8.40 6.74 1a6yA1 ALA 170 HA 0.07 0.20 0.74 -0.75 4.34 4.59 1a6yA1 ALA 170 HB3 0.04 0.05 -0.09 -0.04 1.41 1.37 1a6yA1 VAL 171 H 0.07 0.36 -0.24 -0.55 8.24 7.88 1a6yA1 VAL 171 HA -0.09 -0.16 0.36 -0.75 4.13 3.49 1a6yA1 VAL 171 HB 0.02 0.11 0.09 -0.04 2.12 2.30 1a6yA1 VAL 171 HG13 -0.48 -0.03 -0.06 -0.04 0.97 0.35 1a6yA1 VAL 171 HG23 -0.07 -0.06 0.24 -0.04 0.95 1.02 1a6yA1 ARG 172 H -0.12 0.07 0.05 -0.55 8.46 7.91 1a6yA1 ARG 172 HA 0.07 0.15 0.80 -0.75 4.34 4.61 1a6yA1 ARG 172 HB2 0.17 0.16 -0.21 -0.04 1.90 1.97 1a6yA1 ARG 172 HB3 0.31 -0.11 0.07 -0.04 1.80 2.03 1a6yA1 ARG 172 HG2 -0.03 0.10 -0.27 -0.04 1.67 1.42 1a6yA1 ARG 172 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 1a6yA1 ARG 172 HD2 -0.20 -0.01 -0.04 -0.04 3.22 2.93 1a6yA1 ARG 172 HD3 -0.40 -0.02 -0.05 -0.04 3.22 2.72 1a6yA1 PHE 173 H 0.28 0.12 0.08 -0.55 8.34 8.26 1a6yA1 PHE 173 HA 0.00 0.09 0.64 -0.75 4.62 4.60 1a6yA1 PHE 173 HB2 0.00 0.03 0.06 -0.04 3.15 3.19 1a6yA1 PHE 173 HB3 -0.00 -0.04 0.10 -0.04 3.06 3.07 1a6yA1 PHE 173 HD2 0.00 0.01 0.01 -0.04 7.28 7.27 1a6yA1 PHE 173 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1a6yA1 PHE 173 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 1a6yA1 GLY 174 H 0.15 0.04 0.13 -0.55 8.43 8.20 1a6yA1 GLY 174 HA2 0.05 -0.04 0.38 -0.51 4.01 3.90 1a6yA1 GLY 174 HA3 0.05 0.13 0.40 -0.51 4.01 4.08 1a6yA1 ARG 175 H 0.01 0.11 0.05 -0.55 8.46 8.08 1a6yA1 ARG 175 HA -0.03 0.14 0.25 -0.75 4.34 3.95 1a6yA1 ARG 175 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 1a6yA1 ARG 175 HB3 -0.01 0.00 0.10 -0.04 1.80 1.86 1a6yA1 ARG 175 HG2 -0.02 0.02 0.04 -0.04 1.67 1.67 1a6yA1 ARG 175 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1a6yA1 ARG 175 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1a6yA1 ARG 175 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.19