============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 15 1.000 -2.097 -0.724 -7.636 -99.200 -91.000 PHE 18 1.000 -4.191 -3.863 -0.227 -99.200 -91.000 PHE 67 1.000 -1.878 0.553 -2.499 -99.200 -91.000 PHE 77 1.000 4.535 -1.113 2.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqpA2 GLY 93 HA2 -0.00 -0.00 0.14 -0.51 4.01 3.64 1oqpA2 GLY 93 HA3 -0.00 -0.07 0.14 -0.51 4.01 3.57 1oqpA2 SER 94 H 0.00 0.08 0.09 -0.55 8.46 8.09 1oqpA2 SER 94 HA -0.00 0.07 0.59 -0.75 4.49 4.40 1oqpA2 SER 94 HB2 0.01 0.09 0.07 -0.04 3.95 4.08 1oqpA2 SER 94 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 1oqpA2 GLY 95 H 0.00 0.06 0.07 -0.55 8.43 8.01 1oqpA2 GLY 95 HA2 0.00 0.08 0.28 -0.51 4.01 3.87 1oqpA2 GLY 95 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1oqpA2 GLU 96 H 0.00 0.12 0.14 -0.55 8.60 8.32 1oqpA2 GLU 96 HA 0.01 0.08 0.36 -0.75 4.29 3.98 1oqpA2 GLU 96 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 1oqpA2 GLU 96 HB3 -0.00 0.00 0.06 -0.04 1.99 2.01 1oqpA2 GLU 96 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1oqpA2 GLU 96 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 1oqpA2 ARG 97 H -0.00 0.42 -0.24 -0.55 8.46 8.09 1oqpA2 ARG 97 HA -0.01 0.04 0.68 -0.75 4.34 4.29 1oqpA2 ARG 97 HB2 -0.01 0.14 0.28 -0.04 1.90 2.27 1oqpA2 ARG 97 HB3 -0.02 -0.06 0.11 -0.04 1.80 1.79 1oqpA2 ARG 97 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 1oqpA2 ARG 97 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 1oqpA2 ARG 97 HD2 -0.01 0.00 -0.18 -0.04 3.22 2.99 1oqpA2 ARG 97 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1oqpA2 ASP 98 H -0.00 0.50 0.13 -0.55 8.40 8.48 1oqpA2 ASP 98 HA -0.00 0.00 0.32 -0.75 4.63 4.20 1oqpA2 ASP 98 HB2 0.01 0.12 -0.15 -0.04 2.71 2.64 1oqpA2 ASP 98 HB3 0.01 0.14 -0.01 -0.04 2.70 2.80 1oqpA2 SER 99 H 0.00 0.17 0.10 -0.55 8.46 8.19 1oqpA2 SER 99 HA -0.06 0.10 0.51 -0.75 4.49 4.29 1oqpA2 SER 99 HB2 -0.16 -0.07 0.20 -0.04 3.95 3.89 1oqpA2 SER 99 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 1oqpA2 ARG 100 H -0.05 0.67 -0.48 -0.55 8.46 8.05 1oqpA2 ARG 100 HA -0.05 0.10 0.22 -0.75 4.34 3.86 1oqpA2 ARG 100 HB2 -0.03 0.23 0.13 -0.04 1.90 2.19 1oqpA2 ARG 100 HB3 -0.04 -0.08 0.10 -0.04 1.80 1.74 1oqpA2 ARG 100 HG2 -0.05 -0.06 -0.20 -0.04 1.67 1.33 1oqpA2 ARG 100 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.61 1oqpA2 ARG 100 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.14 1oqpA2 ARG 100 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1oqpA2 GLU 101 H -0.07 0.16 -0.09 -0.55 8.60 8.05 1oqpA2 GLU 101 HA -0.07 0.07 0.41 -0.75 4.29 3.94 1oqpA2 GLU 101 HB2 -0.06 0.04 0.04 -0.04 2.09 2.07 1oqpA2 GLU 101 HB3 -0.05 0.04 0.10 -0.04 1.99 2.03 1oqpA2 GLU 101 HG2 -0.09 0.05 -0.06 -0.04 2.34 2.20 1oqpA2 GLU 101 HG3 -0.05 0.06 0.00 -0.04 2.34 2.31 1oqpA2 GLU 102 H -0.21 0.14 -0.28 -0.55 8.60 7.70 1oqpA2 GLU 102 HA -0.28 0.04 0.40 -0.75 4.29 3.70 1oqpA2 GLU 102 HB2 -0.70 0.11 0.18 -0.04 2.09 1.64 1oqpA2 GLU 102 HB3 -1.26 0.05 0.03 -0.04 1.99 0.76 1oqpA2 GLU 102 HG2 -0.17 -0.08 0.05 -0.04 2.34 2.10 1oqpA2 GLU 102 HG3 -0.14 0.04 0.04 -0.04 2.34 2.24 1oqpA2 ILE 103 H -0.42 0.64 -0.03 -0.55 8.25 7.89 1oqpA2 ILE 103 HA -0.08 0.01 0.35 -0.75 4.18 3.71 1oqpA2 ILE 103 HB -0.05 0.13 0.08 -0.04 1.89 2.01 1oqpA2 ILE 103 HG12 0.10 -0.02 -0.05 -0.04 1.49 1.49 1oqpA2 ILE 103 HG13 -0.23 -0.02 0.00 -0.04 1.21 0.93 1oqpA2 ILE 103 HG23 0.21 -0.02 -0.17 -0.04 0.93 0.92 1oqpA2 ILE 103 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 1oqpA2 LEU 104 H -0.07 0.68 -0.23 -0.55 8.37 8.21 1oqpA2 LEU 104 HA 0.09 -0.02 0.34 -0.75 4.35 4.01 1oqpA2 LEU 104 HB2 -0.04 0.09 0.08 -0.04 1.64 1.73 1oqpA2 LEU 104 HB3 -0.04 0.05 0.13 -0.04 1.64 1.74 1oqpA2 LEU 104 HG -0.07 -0.01 -0.01 -0.04 1.64 1.50 1oqpA2 LEU 104 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1oqpA2 LEU 104 HD23 -0.17 -0.02 0.03 -0.04 0.89 0.68 1oqpA2 LYS 105 H -0.05 0.67 0.01 -0.55 8.42 8.50 1oqpA2 LYS 105 HA 0.01 -0.00 0.51 -0.75 4.32 4.08 1oqpA2 LYS 105 HB2 -0.06 0.12 0.21 -0.04 1.87 2.11 1oqpA2 LYS 105 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.74 1oqpA2 LYS 105 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 1oqpA2 LYS 105 HG3 -0.04 0.13 0.10 -0.04 1.46 1.60 1oqpA2 LYS 105 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 1oqpA2 LYS 105 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 1oqpA2 LYS 105 HE2 -0.07 -0.04 -0.27 -0.04 2.99 2.57 1oqpA2 LYS 105 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.91 1oqpA2 ALA 106 H -0.00 0.63 -0.14 -0.55 8.40 8.35 1oqpA2 ALA 106 HA -0.07 -0.00 0.38 -0.75 4.34 3.89 1oqpA2 ALA 106 HB3 0.13 0.03 0.06 -0.04 1.41 1.58 1oqpA2 PHE 107 H 0.17 0.69 -0.13 -0.55 8.34 8.52 1oqpA2 PHE 107 HA -0.90 -0.05 0.36 -0.75 4.62 3.28 1oqpA2 PHE 107 HB2 -0.17 0.07 0.09 -0.04 3.15 3.10 1oqpA2 PHE 107 HB3 -0.13 0.15 0.18 -0.04 3.06 3.21 1oqpA2 PHE 107 HD2 -0.31 0.04 -0.23 -0.04 7.28 6.73 1oqpA2 PHE 107 HE2 -0.09 0.04 -0.40 -0.04 7.38 6.89 1oqpA2 PHE 107 HZ -0.07 -0.03 0.17 -0.04 7.32 7.35 1oqpA2 ARG 108 H 0.12 0.71 -0.11 -0.55 8.46 8.63 1oqpA2 ARG 108 HA 0.13 -0.03 0.32 -0.75 4.34 4.00 1oqpA2 ARG 108 HB2 0.05 0.11 0.17 -0.04 1.90 2.19 1oqpA2 ARG 108 HB3 0.05 -0.03 -0.00 -0.04 1.80 1.78 1oqpA2 ARG 108 HG2 0.15 0.04 0.05 -0.04 1.67 1.87 1oqpA2 ARG 108 HG3 0.04 -0.04 -0.01 -0.04 1.67 1.62 1oqpA2 ARG 108 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1oqpA2 ARG 108 HD3 0.10 0.01 0.02 -0.04 3.22 3.31 1oqpA2 LEU 109 H 0.00 0.67 -0.11 -0.55 8.37 8.39 1oqpA2 LEU 109 HA 0.05 0.01 0.38 -0.75 4.35 4.04 1oqpA2 LEU 109 HB2 0.07 -0.06 0.06 -0.04 1.64 1.66 1oqpA2 LEU 109 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 1oqpA2 LEU 109 HG 0.04 0.15 0.04 -0.04 1.64 1.83 1oqpA2 LEU 109 HD13 0.25 -0.02 -0.20 -0.04 0.93 0.92 1oqpA2 LEU 109 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 1oqpA2 PHE 110 H 0.02 0.66 -0.20 -0.55 8.34 8.26 1oqpA2 PHE 110 HA -0.08 0.01 0.50 -0.75 4.62 4.28 1oqpA2 PHE 110 HB2 -0.45 0.16 0.16 -0.04 3.15 2.98 1oqpA2 PHE 110 HB3 -0.25 -0.17 -0.04 -0.04 3.06 2.56 1oqpA2 PHE 110 HD2 -0.00 -0.04 -0.09 -0.04 7.28 7.10 1oqpA2 PHE 110 HE2 0.19 -0.01 -0.06 -0.04 7.38 7.46 1oqpA2 PHE 110 HZ 0.10 0.00 -0.05 -0.04 7.32 7.33 1oqpA2 ASP 111 H -0.15 0.74 -0.11 -0.55 8.40 8.33 1oqpA2 ASP 111 HA -0.10 -0.12 0.51 -0.75 4.63 4.17 1oqpA2 ASP 111 HB2 -0.32 0.00 -0.13 -0.04 2.71 2.22 1oqpA2 ASP 111 HB3 -0.01 0.13 0.07 -0.04 2.70 2.85 1oqpA2 ASP 112 H -0.02 0.68 -0.19 -0.55 8.40 8.32 1oqpA2 ASP 112 HA 0.01 0.15 0.35 -0.75 4.63 4.39 1oqpA2 ASP 112 HB2 0.01 0.22 0.14 -0.04 2.71 3.03 1oqpA2 ASP 112 HB3 -0.01 -0.11 0.15 -0.04 2.70 2.68 1oqpA2 ASP 113 H -0.02 0.03 -0.17 -0.55 8.40 7.70 1oqpA2 ASP 113 HA -0.00 0.16 0.47 -0.75 4.63 4.50 1oqpA2 ASP 113 HB2 -0.01 -0.11 0.04 -0.04 2.71 2.59 1oqpA2 ASP 113 HB3 -0.01 0.05 0.14 -0.04 2.70 2.84 1oqpA2 ASN 114 H 0.01 0.53 -0.77 -0.55 8.53 7.75 1oqpA2 ASN 114 HA 0.03 0.11 0.29 -0.75 4.76 4.43 1oqpA2 ASN 114 HB2 0.02 -0.06 0.15 -0.04 2.88 2.95 1oqpA2 ASN 114 HB3 0.02 0.11 0.01 -0.04 2.79 2.88 1oqpA2 ASN 114 HD21 0.01 -0.06 0.10 -0.04 7.03 7.04 1oqpA2 ASN 114 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.61 1oqpA2 SER 115 H 0.02 0.03 -0.45 -0.55 8.46 7.51 1oqpA2 SER 115 HA 0.02 0.16 0.34 -0.75 4.49 4.26 1oqpA2 SER 115 HB2 0.01 0.15 0.04 -0.04 3.95 4.11 1oqpA2 SER 115 HB3 0.01 -0.06 0.13 -0.04 3.93 3.98 1oqpA2 GLY 116 H 0.07 0.09 -0.56 -0.55 8.43 7.49 1oqpA2 GLY 116 HA2 0.07 0.02 0.28 -0.51 4.01 3.87 1oqpA2 GLY 116 HA3 0.05 0.10 0.48 -0.51 4.01 4.13 1oqpA2 THR 117 H 0.08 0.53 -0.60 -0.55 8.28 7.74 1oqpA2 THR 117 HA 0.35 0.15 0.73 -0.75 4.39 4.87 1oqpA2 THR 117 HB 0.10 -0.02 -0.26 -0.04 4.32 4.10 1oqpA2 THR 117 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.10 1oqpA2 ILE 118 H 0.00 0.69 0.23 -0.55 8.25 8.62 1oqpA2 ILE 118 HA -0.15 0.03 0.70 -0.75 4.18 4.01 1oqpA2 ILE 118 HB -0.21 -0.06 0.15 -0.04 1.89 1.74 1oqpA2 ILE 118 HG12 -0.66 0.05 -0.09 -0.04 1.49 0.75 1oqpA2 ILE 118 HG13 -1.44 -0.01 -0.04 -0.04 1.21 -0.32 1oqpA2 ILE 118 HG23 -0.13 0.03 -0.14 -0.04 0.93 0.64 1oqpA2 ILE 118 HD13 -1.15 0.00 -0.03 -0.04 0.88 -0.34 1oqpA2 THR 119 H -0.06 0.08 0.16 -0.55 8.28 7.92 1oqpA2 THR 119 HA -0.01 0.47 0.92 -0.75 4.39 5.02 1oqpA2 THR 119 HB -0.01 -0.00 0.14 -0.04 4.32 4.41 1oqpA2 THR 119 HG23 0.00 0.08 -0.18 -0.04 1.22 1.08 1oqpA2 ILE 120 H -0.01 0.31 0.20 -0.55 8.25 8.19 1oqpA2 ILE 120 HA -0.03 0.10 0.41 -0.75 4.18 3.91 1oqpA2 ILE 120 HB -0.01 0.06 0.16 -0.04 1.89 2.07 1oqpA2 ILE 120 HG12 -0.02 0.00 -0.02 -0.04 1.49 1.42 1oqpA2 ILE 120 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.16 1oqpA2 ILE 120 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 1oqpA2 ILE 120 HD13 -0.01 0.04 -0.02 -0.04 0.88 0.84 1oqpA2 LYS 121 H -0.02 0.07 -0.23 -0.55 8.42 7.69 1oqpA2 LYS 121 HA -0.03 0.11 0.43 -0.75 4.32 4.08 1oqpA2 LYS 121 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 1oqpA2 LYS 121 HB3 -0.02 0.09 0.02 -0.04 1.79 1.84 1oqpA2 LYS 121 HG2 -0.01 0.05 0.03 -0.04 1.46 1.48 1oqpA2 LYS 121 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.38 1oqpA2 LYS 121 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1oqpA2 LYS 121 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1oqpA2 LYS 121 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 1oqpA2 LYS 121 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1oqpA2 ASP 122 H -0.04 0.00 -0.21 -0.55 8.40 7.60 1oqpA2 ASP 122 HA -0.05 0.05 0.49 -0.75 4.63 4.37 1oqpA2 ASP 122 HB2 -0.09 0.05 0.23 -0.04 2.71 2.86 1oqpA2 ASP 122 HB3 -0.09 0.35 0.13 -0.04 2.70 3.05 1oqpA2 LEU 123 H -0.09 0.52 -0.13 -0.55 8.37 8.13 1oqpA2 LEU 123 HA -0.23 0.05 0.38 -0.75 4.35 3.79 1oqpA2 LEU 123 HB2 -0.07 0.06 0.14 -0.04 1.64 1.72 1oqpA2 LEU 123 HB3 -0.12 -0.01 0.02 -0.04 1.64 1.50 1oqpA2 LEU 123 HG -0.09 0.08 -0.06 -0.04 1.64 1.54 1oqpA2 LEU 123 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1oqpA2 LEU 123 HD23 -0.16 0.01 -0.06 -0.04 0.89 0.64 1oqpA2 ARG 124 H -0.06 0.59 -0.07 -0.55 8.46 8.36 1oqpA2 ARG 124 HA -0.06 0.03 0.52 -0.75 4.34 4.07 1oqpA2 ARG 124 HB2 -0.04 -0.02 0.12 -0.04 1.90 1.92 1oqpA2 ARG 124 HB3 -0.04 0.06 0.17 -0.04 1.80 1.95 1oqpA2 ARG 124 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 1oqpA2 ARG 124 HG3 -0.03 -0.01 -0.13 -0.04 1.67 1.46 1oqpA2 ARG 124 HD2 -0.03 0.02 0.09 -0.04 3.22 3.25 1oqpA2 ARG 124 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.13 1oqpA2 ARG 125 H -0.06 0.61 -0.11 -0.55 8.46 8.36 1oqpA2 ARG 125 HA -0.04 -0.02 0.40 -0.75 4.34 3.93 1oqpA2 ARG 125 HB2 -0.03 0.00 0.15 -0.04 1.90 1.97 1oqpA2 ARG 125 HB3 -0.05 0.08 0.25 -0.04 1.80 2.03 1oqpA2 ARG 125 HG2 -0.02 0.02 -0.07 -0.04 1.67 1.55 1oqpA2 ARG 125 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.62 1oqpA2 ARG 125 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1oqpA2 ARG 125 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 1oqpA2 VAL 126 H -0.10 0.71 0.05 -0.55 8.24 8.35 1oqpA2 VAL 126 HA -0.06 0.01 0.42 -0.75 4.13 3.74 1oqpA2 VAL 126 HB -0.28 0.07 0.23 -0.04 2.12 2.10 1oqpA2 VAL 126 HG13 -0.39 -0.02 -0.08 -0.04 0.97 0.44 1oqpA2 VAL 126 HG23 -0.15 -0.01 0.15 -0.04 0.95 0.90 1oqpA2 ALA 127 H -0.12 0.68 -0.05 -0.55 8.40 8.37 1oqpA2 ALA 127 HA -0.08 -0.05 0.37 -0.75 4.34 3.83 1oqpA2 ALA 127 HB3 -0.08 -0.01 0.22 -0.04 1.41 1.51 1oqpA2 LYS 128 H -0.05 0.73 0.01 -0.55 8.42 8.56 1oqpA2 LYS 128 HA -0.02 -0.07 0.21 -0.75 4.32 3.68 1oqpA2 LYS 128 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 1oqpA2 LYS 128 HB3 -0.03 0.15 0.20 -0.04 1.79 2.07 1oqpA2 LYS 128 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1oqpA2 LYS 128 HG3 -0.02 0.04 -0.22 -0.04 1.46 1.22 1oqpA2 LYS 128 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 1oqpA2 LYS 128 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1oqpA2 LYS 128 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1oqpA2 LYS 128 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1oqpA2 GLU 129 H -0.03 0.73 -0.09 -0.55 8.60 8.66 1oqpA2 GLU 129 HA -0.01 -0.03 0.41 -0.75 4.29 3.90 1oqpA2 GLU 129 HB2 -0.02 0.16 0.20 -0.04 2.09 2.40 1oqpA2 GLU 129 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1oqpA2 GLU 129 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 1oqpA2 GLU 129 HG3 -0.02 0.09 0.08 -0.04 2.34 2.46 1oqpA2 LEU 130 H -0.02 0.53 -0.14 -0.55 8.37 8.19 1oqpA2 LEU 130 HA 0.00 0.03 0.57 -0.75 4.35 4.20 1oqpA2 LEU 130 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 1oqpA2 LEU 130 HB3 -0.00 -0.07 0.11 -0.04 1.64 1.64 1oqpA2 LEU 130 HG -0.01 0.21 0.08 -0.04 1.64 1.88 1oqpA2 LEU 130 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.83 1oqpA2 LEU 130 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 1oqpA2 GLY 131 H -0.01 0.42 -0.44 -0.55 8.43 7.85 1oqpA2 GLY 131 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1oqpA2 GLY 131 HA3 -0.01 0.06 0.65 -0.51 4.01 4.20 1oqpA2 GLU 132 H -0.02 0.55 -0.12 -0.55 8.60 8.47 1oqpA2 GLU 132 HA -0.02 0.06 0.53 -0.75 4.29 4.11 1oqpA2 GLU 132 HB2 -0.04 -0.02 0.22 -0.04 2.09 2.22 1oqpA2 GLU 132 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1oqpA2 GLU 132 HG2 -0.01 0.07 -0.09 -0.04 2.34 2.27 1oqpA2 GLU 132 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 1oqpA2 ASN 133 H -0.02 0.40 0.05 -0.55 8.53 8.42 1oqpA2 ASN 133 HA -0.02 0.09 0.32 -0.75 4.76 4.40 1oqpA2 ASN 133 HB2 -0.01 0.13 0.06 -0.04 2.88 3.01 1oqpA2 ASN 133 HB3 -0.01 -0.04 0.18 -0.04 2.79 2.87 1oqpA2 ASN 133 HD21 -0.01 0.07 -0.02 -0.04 7.03 7.02 1oqpA2 ASN 133 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 1oqpA2 LEU 134 H -0.03 0.54 0.08 -0.55 8.37 8.42 1oqpA2 LEU 134 HA -0.02 0.01 0.41 -0.75 4.35 4.00 1oqpA2 LEU 134 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 1oqpA2 LEU 134 HB3 -0.03 -0.07 -0.07 -0.04 1.64 1.43 1oqpA2 LEU 134 HG -0.03 0.05 -0.18 -0.04 1.64 1.44 1oqpA2 LEU 134 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 1oqpA2 LEU 134 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 1oqpA2 THR 135 H -0.02 0.11 0.20 -0.55 8.28 8.03 1oqpA2 THR 135 HA -0.01 0.18 0.37 -0.75 4.39 4.16 1oqpA2 THR 135 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 1oqpA2 THR 135 HG23 -0.01 0.07 0.09 -0.04 1.22 1.32 1oqpA2 GLU 136 H -0.01 0.21 0.16 -0.55 8.60 8.42 1oqpA2 GLU 136 HA -0.01 0.11 0.38 -0.75 4.29 4.02 1oqpA2 GLU 136 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 1oqpA2 GLU 136 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1oqpA2 GLU 136 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1oqpA2 GLU 136 HG3 -0.01 0.04 0.09 -0.04 2.34 2.41 1oqpA2 GLU 137 H -0.01 0.09 -0.17 -0.55 8.60 7.97 1oqpA2 GLU 137 HA -0.00 0.10 0.37 -0.75 4.29 4.00 1oqpA2 GLU 137 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1oqpA2 GLU 137 HB3 -0.00 0.08 0.02 -0.04 1.99 2.04 1oqpA2 GLU 137 HG2 -0.00 0.09 0.03 -0.04 2.34 2.41 1oqpA2 GLU 137 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 1oqpA2 GLU 138 H -0.01 0.05 -0.24 -0.55 8.60 7.86 1oqpA2 GLU 138 HA -0.01 0.07 0.31 -0.75 4.29 3.91 1oqpA2 GLU 138 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 1oqpA2 GLU 138 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1oqpA2 GLU 138 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 1oqpA2 GLU 138 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.36 1oqpA2 LEU 139 H -0.02 0.64 -0.27 -0.55 8.37 8.18 1oqpA2 LEU 139 HA -0.02 0.03 0.47 -0.75 4.35 4.07 1oqpA2 LEU 139 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 1oqpA2 LEU 139 HB3 -0.03 -0.09 0.02 -0.04 1.64 1.50 1oqpA2 LEU 139 HG -0.03 0.13 -0.22 -0.04 1.64 1.48 1oqpA2 LEU 139 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 1oqpA2 LEU 139 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1oqpA2 GLN 140 H -0.01 0.62 -0.11 -0.55 8.47 8.43 1oqpA2 GLN 140 HA 0.00 -0.07 0.40 -0.75 4.36 3.94 1oqpA2 GLN 140 HB2 -0.00 0.12 0.18 -0.04 2.15 2.41 1oqpA2 GLN 140 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1oqpA2 GLN 140 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.35 1oqpA2 GLN 140 HG3 0.00 0.00 0.00 -0.04 2.39 2.35 1oqpA2 GLN 140 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 1oqpA2 GLN 140 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 1oqpA2 GLU 141 H -0.00 0.57 -0.20 -0.55 8.60 8.42 1oqpA2 GLU 141 HA 0.01 0.02 0.44 -0.75 4.29 4.01 1oqpA2 GLU 141 HB2 -0.00 0.19 0.16 -0.04 2.09 2.40 1oqpA2 GLU 141 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1oqpA2 GLU 141 HG2 0.00 -0.02 0.00 -0.04 2.34 2.29 1oqpA2 GLU 141 HG3 -0.00 0.08 0.02 -0.04 2.34 2.40 1oqpA2 MET 142 H 0.00 0.41 -0.15 -0.55 8.47 8.19 1oqpA2 MET 142 HA 0.02 0.04 0.39 -0.75 4.52 4.21 1oqpA2 MET 142 HB2 0.00 0.09 0.18 -0.04 2.15 2.38 1oqpA2 MET 142 HB3 0.03 -0.04 -0.01 -0.04 2.03 1.97 1oqpA2 MET 142 HG2 0.01 -0.01 0.02 -0.04 2.63 2.61 1oqpA2 MET 142 HG3 -0.00 0.19 0.11 -0.04 2.56 2.82 1oqpA2 MET 142 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1oqpA2 ILE 143 H 0.01 0.71 -0.07 -0.55 8.25 8.36 1oqpA2 ILE 143 HA 0.04 -0.04 0.33 -0.75 4.18 3.75 1oqpA2 ILE 143 HB 0.01 0.17 0.18 -0.04 1.89 2.21 1oqpA2 ILE 143 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 1oqpA2 ILE 143 HG13 -0.00 -0.00 -0.16 -0.04 1.21 1.01 1oqpA2 ILE 143 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 1oqpA2 ILE 143 HD13 0.01 -0.06 -0.11 -0.04 0.88 0.67 1oqpA2 ALA 144 H 0.02 0.74 -0.11 -0.55 8.40 8.49 1oqpA2 ALA 144 HA 0.02 -0.07 0.36 -0.75 4.34 3.90 1oqpA2 ALA 144 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1oqpA2 GLU 145 H 0.02 0.59 -0.14 -0.55 8.60 8.53 1oqpA2 GLU 145 HA 0.02 0.01 0.42 -0.75 4.29 3.98 1oqpA2 GLU 145 HB2 0.01 0.02 0.10 -0.04 2.09 2.19 1oqpA2 GLU 145 HB3 0.02 0.06 0.11 -0.04 1.99 2.15 1oqpA2 GLU 145 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.19 1oqpA2 GLU 145 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 1oqpA2 ALA 146 H 0.04 0.54 -0.15 -0.55 8.40 8.28 1oqpA2 ALA 146 HA 0.05 0.04 0.48 -0.75 4.34 4.16 1oqpA2 ALA 146 HB3 0.11 -0.04 -0.00 -0.04 1.41 1.43 1oqpA2 ASP 147 H 0.05 0.73 0.03 -0.55 8.40 8.67 1oqpA2 ASP 147 HA 0.07 -0.07 0.39 -0.75 4.63 4.25 1oqpA2 ASP 147 HB2 0.04 0.15 0.12 -0.04 2.71 2.98 1oqpA2 ASP 147 HB3 0.04 -0.33 -0.01 -0.04 2.70 2.36 1oqpA2 ARG 148 H 0.05 0.06 0.15 -0.55 8.46 8.16 1oqpA2 ARG 148 HA 0.03 0.23 0.54 -0.75 4.34 4.38 1oqpA2 ARG 148 HB2 0.03 -0.09 0.22 -0.04 1.90 2.02 1oqpA2 ARG 148 HB3 0.02 0.03 0.20 -0.04 1.80 2.01 1oqpA2 ARG 148 HG2 0.03 0.09 0.01 -0.04 1.67 1.76 1oqpA2 ARG 148 HG3 0.04 0.08 0.08 -0.04 1.67 1.83 1oqpA2 ARG 148 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1oqpA2 ARG 148 HD3 0.03 -0.11 0.04 -0.04 3.22 3.14 1oqpA2 ASN 149 H 0.03 0.64 -0.52 -0.55 8.53 8.13 1oqpA2 ASN 149 HA 0.02 0.09 0.34 -0.75 4.76 4.45 1oqpA2 ASN 149 HB2 0.02 0.01 -0.10 -0.04 2.88 2.76 1oqpA2 ASN 149 HB3 0.02 0.20 0.24 -0.04 2.79 3.21 1oqpA2 ASN 149 HD21 0.03 0.46 -0.34 -0.04 7.03 7.14 1oqpA2 ASN 149 HD22 0.04 -0.08 -0.13 -0.04 7.74 7.53 1oqpA2 ASP 150 H 0.03 -0.02 -0.04 -0.55 8.40 7.82 1oqpA2 ASP 150 HA 0.02 -0.04 0.26 -0.75 4.63 4.12 1oqpA2 ASP 150 HB2 0.02 0.12 -0.02 -0.04 2.71 2.79 1oqpA2 ASP 150 HB3 0.01 0.21 0.44 -0.04 2.70 3.32 1oqpA2 ASP 151 H 0.02 0.05 0.02 -0.55 8.40 7.94 1oqpA2 ASP 151 HA 0.01 0.27 0.70 -0.75 4.63 4.86 1oqpA2 ASP 151 HB2 0.02 0.07 0.16 -0.04 2.71 2.91 1oqpA2 ASP 151 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 1oqpA2 ASN 152 H 0.02 0.07 -0.40 -0.55 8.53 7.67 1oqpA2 ASN 152 HA 0.01 0.03 0.24 -0.75 4.76 4.29 1oqpA2 ASN 152 HB2 0.00 -0.05 0.11 -0.04 2.88 2.90 1oqpA2 ASN 152 HB3 0.01 0.11 -0.25 -0.04 2.79 2.62 1oqpA2 ASN 152 HD21 0.01 0.61 0.26 -0.04 7.03 7.87 1oqpA2 ASN 152 HD22 0.01 -0.07 -0.04 -0.04 7.74 7.60 1oqpA2 GLU 153 H 0.03 0.00 -0.53 -0.55 8.60 7.56 1oqpA2 GLU 153 HA 0.03 0.30 0.71 -0.75 4.29 4.57 1oqpA2 GLU 153 HB2 0.04 -0.06 0.00 -0.04 2.09 2.03 1oqpA2 GLU 153 HB3 0.05 0.01 -0.17 -0.04 1.99 1.84 1oqpA2 GLU 153 HG2 0.02 -0.00 -0.20 -0.04 2.34 2.12 1oqpA2 GLU 153 HG3 0.02 0.16 -0.14 -0.04 2.34 2.35 1oqpA2 ILE 154 H 0.04 0.86 0.24 -0.55 8.25 8.84 1oqpA2 ILE 154 HA 0.12 0.06 0.74 -0.75 4.18 4.34 1oqpA2 ILE 154 HB 0.05 -0.04 0.11 -0.04 1.89 1.97 1oqpA2 ILE 154 HG12 0.02 0.15 -0.02 -0.04 1.49 1.59 1oqpA2 ILE 154 HG13 0.09 0.03 -0.08 -0.04 1.21 1.20 1oqpA2 ILE 154 HG23 0.29 0.03 -0.11 -0.04 0.93 1.09 1oqpA2 ILE 154 HD13 0.07 -0.02 -0.21 -0.04 0.88 0.68 1oqpA2 ASP 155 H 0.14 0.15 0.13 -0.55 8.40 8.28 1oqpA2 ASP 155 HA 0.22 0.23 0.78 -0.75 4.63 5.11 1oqpA2 ASP 155 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 1oqpA2 ASP 155 HB3 0.07 0.10 0.05 -0.04 2.70 2.88 1oqpA2 GLU 156 H -0.14 0.25 0.14 -0.55 8.60 8.30 1oqpA2 GLU 156 HA -0.16 0.11 0.33 -0.75 4.29 3.82 1oqpA2 GLU 156 HB2 -0.23 -0.02 0.15 -0.04 2.09 1.96 1oqpA2 GLU 156 HB3 -0.23 0.07 0.03 -0.04 1.99 1.83 1oqpA2 GLU 156 HG2 -1.37 0.03 0.04 -0.04 2.34 0.99 1oqpA2 GLU 156 HG3 -1.29 0.02 0.09 -0.04 2.34 1.12 1oqpA2 ASP 157 H 0.01 0.06 -0.15 -0.55 8.40 7.78 1oqpA2 ASP 157 HA 0.04 0.15 0.41 -0.75 4.63 4.47 1oqpA2 ASP 157 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 1oqpA2 ASP 157 HB3 0.04 -0.07 0.10 -0.04 2.70 2.73 1oqpA2 GLU 158 H 0.10 -0.00 -0.17 -0.55 8.60 7.99 1oqpA2 GLU 158 HA 0.09 0.12 0.38 -0.75 4.29 4.13 1oqpA2 GLU 158 HB2 0.17 -0.04 0.14 -0.04 2.09 2.31 1oqpA2 GLU 158 HB3 0.13 0.18 -0.10 -0.04 1.99 2.16 1oqpA2 GLU 158 HG2 0.07 0.10 0.21 -0.04 2.34 2.68 1oqpA2 GLU 158 HG3 0.07 -0.05 0.12 -0.04 2.34 2.44 1oqpA2 PHE 159 H 0.35 0.48 -0.30 -0.55 8.34 8.32 1oqpA2 PHE 159 HA 0.13 0.01 0.35 -0.75 4.62 4.36 1oqpA2 PHE 159 HB2 0.36 0.00 -0.04 -0.04 3.15 3.43 1oqpA2 PHE 159 HB3 0.32 0.07 0.08 -0.04 3.06 3.50 1oqpA2 PHE 159 HD2 0.20 -0.01 -0.09 -0.04 7.28 7.34 1oqpA2 PHE 159 HE2 0.16 0.06 -0.05 -0.04 7.38 7.51 1oqpA2 PHE 159 HZ -0.68 0.03 -0.20 -0.04 7.32 6.43 1oqpA2 ILE 160 H 0.24 0.68 -0.02 -0.55 8.25 8.60 1oqpA2 ILE 160 HA 0.04 -0.04 0.40 -0.75 4.18 3.84 1oqpA2 ILE 160 HB 0.07 0.10 0.26 -0.04 1.89 2.27 1oqpA2 ILE 160 HG12 0.05 -0.02 0.02 -0.04 1.49 1.50 1oqpA2 ILE 160 HG13 0.14 -0.04 0.07 -0.04 1.21 1.34 1oqpA2 ILE 160 HG23 0.02 0.02 -0.10 -0.04 0.93 0.84 1oqpA2 ILE 160 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1oqpA2 ARG 161 H 0.06 0.63 -0.14 -0.55 8.46 8.46 1oqpA2 ARG 161 HA 0.01 -0.02 0.42 -0.75 4.34 4.01 1oqpA2 ARG 161 HB2 0.04 0.17 0.21 -0.04 1.90 2.27 1oqpA2 ARG 161 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 1oqpA2 ARG 161 HG2 0.05 0.13 -0.08 -0.04 1.67 1.72 1oqpA2 ARG 161 HG3 0.03 -0.03 0.00 -0.04 1.67 1.63 1oqpA2 ARG 161 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1oqpA2 ARG 161 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1oqpA2 ILE 162 H 0.02 0.65 0.05 -0.55 8.25 8.41 1oqpA2 ILE 162 HA -0.01 -0.00 0.31 -0.75 4.18 3.72 1oqpA2 ILE 162 HB 0.02 0.08 0.11 -0.04 1.89 2.06 1oqpA2 ILE 162 HG12 -0.02 -0.02 -0.09 -0.04 1.49 1.32 1oqpA2 ILE 162 HG13 -0.01 -0.07 0.07 -0.04 1.21 1.16 1oqpA2 ILE 162 HG23 -0.03 0.01 0.01 -0.04 0.93 0.89 1oqpA2 ILE 162 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 1oqpA2 MET 163 H -0.16 0.73 -0.14 -0.55 8.47 8.36 1oqpA2 MET 163 HA -0.16 -0.07 0.46 -0.75 4.52 4.00 1oqpA2 MET 163 HB2 -0.14 0.19 0.11 -0.04 2.15 2.27 1oqpA2 MET 163 HB3 0.03 0.04 -0.06 -0.04 2.03 2.00 1oqpA2 MET 163 HG2 -0.20 -0.04 -0.09 -0.04 2.63 2.27 1oqpA2 MET 163 HG3 -0.08 -0.07 -0.09 -0.04 2.56 2.27 1oqpA2 MET 163 HE3 -0.21 -0.00 -0.10 -0.04 2.10 1.74 1oqpA2 LYS 164 H -0.02 0.52 -0.21 -0.55 8.42 8.15 1oqpA2 LYS 164 HA 0.00 0.02 0.60 -0.75 4.32 4.19 1oqpA2 LYS 164 HB2 0.00 0.14 0.23 -0.04 1.87 2.20 1oqpA2 LYS 164 HB3 0.00 -0.10 0.03 -0.04 1.79 1.68 1oqpA2 LYS 164 HG2 0.02 -0.09 0.00 -0.04 1.46 1.35 1oqpA2 LYS 164 HG3 0.01 0.19 0.04 -0.04 1.46 1.66 1oqpA2 LYS 164 HD2 0.01 -0.12 -0.03 -0.04 1.69 1.50 1oqpA2 LYS 164 HD3 0.01 0.04 -0.11 -0.04 1.68 1.59 1oqpA2 LYS 164 HE2 0.01 0.06 -0.26 -0.04 2.99 2.76 1oqpA2 LYS 164 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1oqpA2 LYS 165 H -0.01 0.69 0.12 -0.55 8.42 8.66 1oqpA2 LYS 165 HA -0.01 -0.02 0.32 -0.75 4.32 3.85 1oqpA2 LYS 165 HB2 -0.01 0.05 0.15 -0.04 1.87 2.01 1oqpA2 LYS 165 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1oqpA2 LYS 165 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 1oqpA2 LYS 165 HG3 -0.00 0.15 -0.01 -0.04 1.46 1.56 1oqpA2 LYS 165 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1oqpA2 LYS 165 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 1oqpA2 LYS 165 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1oqpA2 LYS 165 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1oqpA2 THR 166 H -0.04 0.61 -0.24 -0.55 8.28 8.06 1oqpA2 THR 166 HA -0.03 0.06 0.42 -0.75 4.39 4.09 1oqpA2 THR 166 HB -0.07 -0.02 -0.00 -0.04 4.32 4.19 1oqpA2 THR 166 HG23 -0.04 -0.02 0.01 -0.04 1.22 1.14 1oqpA2 SER 167 H -0.03 0.57 -0.42 -0.55 8.46 8.03 1oqpA2 SER 167 HA -0.03 -0.02 0.32 -0.75 4.49 4.00 1oqpA2 SER 167 HB2 -0.04 0.14 0.19 -0.04 3.95 4.20 1oqpA2 SER 167 HB3 -0.03 -0.10 0.18 -0.04 3.93 3.94 1oqpA2 LEU 168 H -0.10 0.50 -0.04 -0.55 8.37 8.19 1oqpA2 LEU 168 HA -0.28 0.11 0.71 -0.75 4.35 4.14 1oqpA2 LEU 168 HB2 -0.17 0.03 0.13 -0.04 1.64 1.58 1oqpA2 LEU 168 HB3 -0.33 -0.06 -0.03 -0.04 1.64 1.18 1oqpA2 LEU 168 HG -0.14 0.09 -0.08 -0.04 1.64 1.48 1oqpA2 LEU 168 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1oqpA2 LEU 168 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.66 1oqpA2 PHE 169 H -0.03 0.59 -0.07 -0.55 8.34 8.28 1oqpA2 PHE 169 HA -0.03 0.17 0.16 -0.75 4.62 4.16 1oqpA2 PHE 169 HB2 -0.08 -0.03 -0.11 -0.04 3.15 2.90 1oqpA2 PHE 169 HB3 -0.03 -0.08 0.02 -0.04 3.06 2.93 1oqpA2 PHE 169 HD2 -0.06 -0.05 -0.06 -0.04 7.28 7.07 1oqpA2 PHE 169 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.23 1oqpA2 PHE 169 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20