============================================================================= 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 -1.604 -0.517 -8.064 -99.200 -91.000 PHE 18 1.000 -4.200 -3.991 -0.517 -99.200 -91.000 PHE 67 1.000 -1.863 0.746 -2.560 -99.200 -91.000 PHE 77 1.000 4.404 -0.921 2.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqpA12 GLY 93 HA2 0.00 0.00 0.15 -0.51 4.01 3.66 1oqpA12 GLY 93 HA3 0.00 -0.03 0.12 -0.51 4.01 3.59 1oqpA12 SER 94 H 0.00 0.12 0.03 -0.55 8.46 8.07 1oqpA12 SER 94 HA 0.01 0.10 0.50 -0.75 4.49 4.35 1oqpA12 SER 94 HB2 0.00 0.03 0.19 -0.04 3.95 4.13 1oqpA12 SER 94 HB3 0.00 0.01 0.13 -0.04 3.93 4.02 1oqpA12 GLY 95 H 0.01 0.64 0.01 -0.55 8.43 8.54 1oqpA12 GLY 95 HA2 0.00 0.12 0.58 -0.51 4.01 4.20 1oqpA12 GLY 95 HA3 0.01 0.03 0.28 -0.51 4.01 3.81 1oqpA12 GLU 96 H 0.00 0.15 0.06 -0.55 8.60 8.27 1oqpA12 GLU 96 HA 0.00 0.16 0.42 -0.75 4.29 4.11 1oqpA12 GLU 96 HB2 0.00 -0.00 0.20 -0.04 2.09 2.25 1oqpA12 GLU 96 HB3 -0.00 -0.01 0.17 -0.04 1.99 2.11 1oqpA12 GLU 96 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 1oqpA12 GLU 96 HG3 -0.00 0.06 0.00 -0.04 2.34 2.36 1oqpA12 ARG 97 H 0.01 0.77 -0.16 -0.55 8.46 8.52 1oqpA12 ARG 97 HA 0.02 0.03 0.38 -0.75 4.34 4.02 1oqpA12 ARG 97 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 1oqpA12 ARG 97 HB3 0.04 -0.06 0.08 -0.04 1.80 1.82 1oqpA12 ARG 97 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.59 1oqpA12 ARG 97 HG3 0.02 0.01 -0.08 -0.04 1.67 1.58 1oqpA12 ARG 97 HD2 0.02 0.27 0.06 -0.04 3.22 3.52 1oqpA12 ARG 97 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1oqpA12 ASP 98 H -0.00 0.64 0.21 -0.55 8.40 8.70 1oqpA12 ASP 98 HA -0.02 0.09 0.32 -0.75 4.63 4.27 1oqpA12 ASP 98 HB2 -0.02 0.12 0.13 -0.04 2.71 2.91 1oqpA12 ASP 98 HB3 -0.03 -0.06 0.12 -0.04 2.70 2.69 1oqpA12 SER 99 H -0.03 0.10 -0.32 -0.55 8.46 7.67 1oqpA12 SER 99 HA -0.06 0.01 0.31 -0.75 4.49 3.99 1oqpA12 SER 99 HB2 -0.01 0.17 0.13 -0.04 3.95 4.19 1oqpA12 SER 99 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 1oqpA12 ARG 100 H -0.06 0.84 0.07 -0.55 8.46 8.76 1oqpA12 ARG 100 HA -0.09 0.06 0.30 -0.75 4.34 3.86 1oqpA12 ARG 100 HB2 -0.05 0.12 0.14 -0.04 1.90 2.08 1oqpA12 ARG 100 HB3 -0.06 -0.07 0.07 -0.04 1.80 1.71 1oqpA12 ARG 100 HG2 -0.06 -0.02 -0.26 -0.04 1.67 1.29 1oqpA12 ARG 100 HG3 -0.06 -0.01 -0.02 -0.04 1.67 1.54 1oqpA12 ARG 100 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.11 1oqpA12 ARG 100 HD3 -0.04 0.04 0.01 -0.04 3.22 3.19 1oqpA12 GLU 101 H -0.09 0.11 -0.27 -0.55 8.60 7.81 1oqpA12 GLU 101 HA -0.08 0.09 0.36 -0.75 4.29 3.91 1oqpA12 GLU 101 HB2 -0.08 -0.05 0.04 -0.04 2.09 1.96 1oqpA12 GLU 101 HB3 -0.07 0.07 -0.02 -0.04 1.99 1.94 1oqpA12 GLU 101 HG2 -0.05 0.05 0.01 -0.04 2.34 2.31 1oqpA12 GLU 101 HG3 -0.05 -0.06 0.01 -0.04 2.34 2.19 1oqpA12 GLU 102 H -0.24 0.10 -0.24 -0.55 8.60 7.68 1oqpA12 GLU 102 HA -0.24 0.05 0.32 -0.75 4.29 3.67 1oqpA12 GLU 102 HB2 -0.89 0.09 0.10 -0.04 2.09 1.35 1oqpA12 GLU 102 HB3 -0.45 0.06 0.04 -0.04 1.99 1.60 1oqpA12 GLU 102 HG2 -0.14 -0.13 0.03 -0.04 2.34 2.05 1oqpA12 GLU 102 HG3 -0.04 0.07 0.02 -0.04 2.34 2.36 1oqpA12 ILE 103 H -0.58 0.68 -0.11 -0.55 8.25 7.69 1oqpA12 ILE 103 HA -0.25 0.03 0.40 -0.75 4.18 3.61 1oqpA12 ILE 103 HB -0.15 0.12 0.04 -0.04 1.89 1.86 1oqpA12 ILE 103 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.41 1oqpA12 ILE 103 HG13 -0.37 0.02 -0.06 -0.04 1.21 0.75 1oqpA12 ILE 103 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.75 1oqpA12 ILE 103 HD13 -0.03 0.00 -0.16 -0.04 0.88 0.65 1oqpA12 LEU 104 H -0.12 0.61 -0.22 -0.55 8.37 8.10 1oqpA12 LEU 104 HA 0.04 -0.05 0.33 -0.75 4.35 3.92 1oqpA12 LEU 104 HB2 -0.07 0.09 0.13 -0.04 1.64 1.75 1oqpA12 LEU 104 HB3 -0.05 0.09 0.15 -0.04 1.64 1.80 1oqpA12 LEU 104 HG -0.06 -0.02 0.00 -0.04 1.64 1.53 1oqpA12 LEU 104 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 1oqpA12 LEU 104 HD23 -0.13 -0.03 0.02 -0.04 0.89 0.72 1oqpA12 LYS 105 H -0.08 0.55 -0.10 -0.55 8.42 8.23 1oqpA12 LYS 105 HA -0.01 0.00 0.49 -0.75 4.32 4.05 1oqpA12 LYS 105 HB2 -0.05 0.12 0.14 -0.04 1.87 2.03 1oqpA12 LYS 105 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1oqpA12 LYS 105 HG2 -0.08 0.17 0.01 -0.04 1.46 1.52 1oqpA12 LYS 105 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1oqpA12 LYS 105 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1oqpA12 LYS 105 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1oqpA12 LYS 105 HE2 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1oqpA12 LYS 105 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1oqpA12 ALA 106 H -0.02 0.62 -0.09 -0.55 8.40 8.37 1oqpA12 ALA 106 HA -0.20 0.00 0.37 -0.75 4.34 3.75 1oqpA12 ALA 106 HB3 0.16 0.02 0.08 -0.04 1.41 1.62 1oqpA12 PHE 107 H 0.24 0.74 -0.13 -0.55 8.34 8.64 1oqpA12 PHE 107 HA -0.61 -0.05 0.32 -0.75 4.62 3.52 1oqpA12 PHE 107 HB2 0.01 0.03 0.01 -0.04 3.15 3.15 1oqpA12 PHE 107 HB3 -0.05 0.16 0.13 -0.04 3.06 3.26 1oqpA12 PHE 107 HD2 -0.38 0.04 -0.17 -0.04 7.28 6.73 1oqpA12 PHE 107 HE2 -0.03 0.05 -0.34 -0.04 7.38 7.01 1oqpA12 PHE 107 HZ -0.01 0.11 -0.06 -0.04 7.32 7.31 1oqpA12 ARG 108 H 0.11 0.69 -0.15 -0.55 8.46 8.57 1oqpA12 ARG 108 HA -0.03 -0.06 0.34 -0.75 4.34 3.84 1oqpA12 ARG 108 HB2 0.07 0.03 0.12 -0.04 1.90 2.08 1oqpA12 ARG 108 HB3 0.01 0.11 0.16 -0.04 1.80 2.03 1oqpA12 ARG 108 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1oqpA12 ARG 108 HG3 -0.00 0.03 -0.11 -0.04 1.67 1.54 1oqpA12 ARG 108 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 1oqpA12 ARG 108 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.21 1oqpA12 LEU 109 H -0.07 0.68 -0.08 -0.55 8.37 8.35 1oqpA12 LEU 109 HA -0.01 0.01 0.34 -0.75 4.35 3.94 1oqpA12 LEU 109 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.59 1oqpA12 LEU 109 HB3 -0.07 0.08 0.09 -0.04 1.64 1.70 1oqpA12 LEU 109 HG -0.41 0.14 0.07 -0.04 1.64 1.39 1oqpA12 LEU 109 HD13 0.13 -0.02 -0.22 -0.04 0.93 0.79 1oqpA12 LEU 109 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 1oqpA12 PHE 110 H -0.11 0.68 -0.15 -0.55 8.34 8.21 1oqpA12 PHE 110 HA -0.08 0.01 0.51 -0.75 4.62 4.30 1oqpA12 PHE 110 HB2 -0.33 0.13 0.12 -0.04 3.15 3.03 1oqpA12 PHE 110 HB3 -0.19 -0.18 0.01 -0.04 3.06 2.66 1oqpA12 PHE 110 HD2 -0.15 -0.03 -0.10 -0.04 7.28 6.96 1oqpA12 PHE 110 HE2 0.27 -0.00 -0.07 -0.04 7.38 7.54 1oqpA12 PHE 110 HZ 0.14 0.01 -0.05 -0.04 7.32 7.38 1oqpA12 ASP 111 H -0.16 0.64 -0.20 -0.55 8.40 8.14 1oqpA12 ASP 111 HA -0.18 -0.11 0.55 -0.75 4.63 4.13 1oqpA12 ASP 111 HB2 -0.55 0.07 0.05 -0.04 2.71 2.24 1oqpA12 ASP 111 HB3 -0.20 0.16 0.23 -0.04 2.70 2.85 1oqpA12 ASP 112 H -0.04 0.69 0.09 -0.55 8.40 8.58 1oqpA12 ASP 112 HA -0.02 0.15 0.38 -0.75 4.63 4.38 1oqpA12 ASP 112 HB2 -0.00 0.15 0.16 -0.04 2.71 2.97 1oqpA12 ASP 112 HB3 -0.03 -0.15 0.20 -0.04 2.70 2.68 1oqpA12 ASP 113 H -0.05 0.01 -0.08 -0.55 8.40 7.73 1oqpA12 ASP 113 HA -0.03 0.17 0.45 -0.75 4.63 4.47 1oqpA12 ASP 113 HB2 -0.03 0.07 0.10 -0.04 2.71 2.81 1oqpA12 ASP 113 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.66 1oqpA12 ASN 114 H -0.06 0.45 -0.66 -0.55 8.53 7.72 1oqpA12 ASN 114 HA -0.04 0.08 0.33 -0.75 4.76 4.37 1oqpA12 ASN 114 HB2 -0.02 0.13 -0.12 -0.04 2.88 2.82 1oqpA12 ASN 114 HB3 -0.02 0.07 0.02 -0.04 2.79 2.82 1oqpA12 ASN 114 HD21 -0.01 -0.00 0.18 -0.04 7.03 7.16 1oqpA12 ASN 114 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 1oqpA12 SER 115 H -0.07 0.02 -0.17 -0.55 8.46 7.69 1oqpA12 SER 115 HA -0.01 0.21 0.51 -0.75 4.49 4.44 1oqpA12 SER 115 HB2 -0.02 0.03 -0.04 -0.04 3.95 3.87 1oqpA12 SER 115 HB3 -0.03 0.05 -0.08 -0.04 3.93 3.83 1oqpA12 GLY 116 H -0.05 0.07 -0.07 -0.55 8.43 7.84 1oqpA12 GLY 116 HA2 0.11 0.04 0.26 -0.51 4.01 3.90 1oqpA12 GLY 116 HA3 0.08 0.15 0.64 -0.51 4.01 4.37 1oqpA12 THR 117 H -0.11 0.05 -0.06 -0.55 8.28 7.61 1oqpA12 THR 117 HA 0.09 0.21 0.56 -0.75 4.39 4.49 1oqpA12 THR 117 HB 0.03 -0.04 -0.18 -0.04 4.32 4.09 1oqpA12 THR 117 HG23 0.07 0.04 -0.36 -0.04 1.22 0.93 1oqpA12 ILE 118 H -0.10 0.54 0.24 -0.55 8.25 8.39 1oqpA12 ILE 118 HA -0.22 0.10 0.79 -0.75 4.18 4.10 1oqpA12 ILE 118 HB -0.13 -0.05 0.14 -0.04 1.89 1.81 1oqpA12 ILE 118 HG12 -0.45 0.10 -0.11 -0.04 1.49 0.99 1oqpA12 ILE 118 HG13 -0.94 -0.05 -0.36 -0.04 1.21 -0.18 1oqpA12 ILE 118 HG23 -0.18 0.04 -0.09 -0.04 0.93 0.65 1oqpA12 ILE 118 HD13 -0.57 -0.00 -0.08 -0.04 0.88 0.18 1oqpA12 THR 119 H -0.10 0.09 0.12 -0.55 8.28 7.84 1oqpA12 THR 119 HA -0.04 0.48 0.85 -0.75 4.39 4.93 1oqpA12 THR 119 HB -0.03 0.02 0.11 -0.04 4.32 4.38 1oqpA12 THR 119 HG23 -0.04 0.05 -0.18 -0.04 1.22 1.01 1oqpA12 ILE 120 H -0.03 0.27 0.18 -0.55 8.25 8.13 1oqpA12 ILE 120 HA -0.04 0.11 0.47 -0.75 4.18 3.96 1oqpA12 ILE 120 HB -0.02 0.06 0.14 -0.04 1.89 2.03 1oqpA12 ILE 120 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1oqpA12 ILE 120 HG13 -0.03 -0.02 0.06 -0.04 1.21 1.18 1oqpA12 ILE 120 HG23 -0.02 0.01 0.02 -0.04 0.93 0.90 1oqpA12 ILE 120 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85 1oqpA12 LYS 121 H -0.04 0.06 -0.21 -0.55 8.42 7.68 1oqpA12 LYS 121 HA -0.03 0.13 0.42 -0.75 4.32 4.08 1oqpA12 LYS 121 HB2 -0.04 -0.07 0.07 -0.04 1.87 1.80 1oqpA12 LYS 121 HB3 -0.03 0.10 0.03 -0.04 1.79 1.85 1oqpA12 LYS 121 HG2 -0.02 -0.09 0.06 -0.04 1.46 1.37 1oqpA12 LYS 121 HG3 -0.02 0.09 0.02 -0.04 1.46 1.51 1oqpA12 LYS 121 HD2 -0.02 0.06 0.01 -0.04 1.69 1.70 1oqpA12 LYS 121 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.50 1oqpA12 LYS 121 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.98 1oqpA12 LYS 121 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1oqpA12 ASP 122 H -0.06 -0.04 -0.18 -0.55 8.40 7.57 1oqpA12 ASP 122 HA -0.06 0.06 0.50 -0.75 4.63 4.38 1oqpA12 ASP 122 HB2 -0.11 0.03 0.25 -0.04 2.71 2.84 1oqpA12 ASP 122 HB3 -0.10 0.38 0.17 -0.04 2.70 3.11 1oqpA12 LEU 123 H -0.10 0.57 -0.10 -0.55 8.37 8.18 1oqpA12 LEU 123 HA -0.22 0.05 0.38 -0.75 4.35 3.80 1oqpA12 LEU 123 HB2 -0.09 0.04 0.12 -0.04 1.64 1.67 1oqpA12 LEU 123 HB3 -0.13 -0.01 0.01 -0.04 1.64 1.47 1oqpA12 LEU 123 HG -0.14 0.10 -0.04 -0.04 1.64 1.52 1oqpA12 LEU 123 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1oqpA12 LEU 123 HD23 -0.32 0.00 -0.05 -0.04 0.89 0.48 1oqpA12 ARG 124 H -0.06 0.60 -0.12 -0.55 8.46 8.33 1oqpA12 ARG 124 HA -0.04 0.03 0.48 -0.75 4.34 4.05 1oqpA12 ARG 124 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.92 1oqpA12 ARG 124 HB3 -0.03 0.03 0.14 -0.04 1.80 1.90 1oqpA12 ARG 124 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.52 1oqpA12 ARG 124 HG3 -0.02 0.01 0.10 -0.04 1.67 1.71 1oqpA12 ARG 124 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.15 1oqpA12 ARG 124 HD3 -0.02 0.08 -0.02 -0.04 3.22 3.21 1oqpA12 ARG 125 H -0.04 0.59 -0.08 -0.55 8.46 8.38 1oqpA12 ARG 125 HA -0.02 -0.00 0.44 -0.75 4.34 4.00 1oqpA12 ARG 125 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.92 1oqpA12 ARG 125 HB3 -0.03 0.10 0.28 -0.04 1.80 2.11 1oqpA12 ARG 125 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.59 1oqpA12 ARG 125 HG3 -0.01 0.05 -0.18 -0.04 1.67 1.50 1oqpA12 ARG 125 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 1oqpA12 ARG 125 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1oqpA12 VAL 126 H -0.05 0.69 0.04 -0.55 8.24 8.37 1oqpA12 VAL 126 HA 0.02 0.01 0.37 -0.75 4.13 3.77 1oqpA12 VAL 126 HB -0.14 0.06 0.22 -0.04 2.12 2.21 1oqpA12 VAL 126 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1oqpA12 VAL 126 HG23 0.03 -0.01 0.10 -0.04 0.95 1.03 1oqpA12 ALA 127 H -0.06 0.69 -0.09 -0.55 8.40 8.39 1oqpA12 ALA 127 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 1oqpA12 ALA 127 HB3 -0.04 -0.02 0.21 -0.04 1.41 1.51 1oqpA12 LYS 128 H -0.02 0.70 -0.03 -0.55 8.42 8.51 1oqpA12 LYS 128 HA -0.01 -0.06 0.02 -0.75 4.32 3.52 1oqpA12 LYS 128 HB2 -0.01 0.14 0.17 -0.04 1.87 2.13 1oqpA12 LYS 128 HB3 -0.01 -0.07 -0.04 -0.04 1.79 1.63 1oqpA12 LYS 128 HG2 -0.01 -0.08 -0.05 -0.04 1.46 1.28 1oqpA12 LYS 128 HG3 -0.02 0.08 0.07 -0.04 1.46 1.56 1oqpA12 LYS 128 HD2 -0.02 -0.00 -0.13 -0.04 1.69 1.50 1oqpA12 LYS 128 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1oqpA12 LYS 128 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1oqpA12 LYS 128 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.84 1oqpA12 GLU 129 H -0.00 0.71 -0.12 -0.55 8.60 8.64 1oqpA12 GLU 129 HA 0.01 -0.02 0.45 -0.75 4.29 3.97 1oqpA12 GLU 129 HB2 0.02 0.18 0.16 -0.04 2.09 2.40 1oqpA12 GLU 129 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 1oqpA12 GLU 129 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1oqpA12 GLU 129 HG3 0.00 0.12 0.04 -0.04 2.34 2.46 1oqpA12 LEU 130 H 0.01 0.47 -0.31 -0.55 8.37 8.00 1oqpA12 LEU 130 HA 0.02 0.06 0.63 -0.75 4.35 4.31 1oqpA12 LEU 130 HB2 0.02 0.06 0.17 -0.04 1.64 1.85 1oqpA12 LEU 130 HB3 0.02 -0.08 0.20 -0.04 1.64 1.74 1oqpA12 LEU 130 HG 0.04 0.10 0.02 -0.04 1.64 1.76 1oqpA12 LEU 130 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 1oqpA12 LEU 130 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1oqpA12 GLY 131 H 0.00 0.52 -0.60 -0.55 8.43 7.81 1oqpA12 GLY 131 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1oqpA12 GLY 131 HA3 0.00 0.03 0.50 -0.51 4.01 4.04 1oqpA12 GLU 132 H -0.00 0.46 -0.48 -0.55 8.60 8.03 1oqpA12 GLU 132 HA -0.00 0.02 0.30 -0.75 4.29 3.85 1oqpA12 GLU 132 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 1oqpA12 GLU 132 HB3 -0.01 -0.10 -0.00 -0.04 1.99 1.84 1oqpA12 GLU 132 HG2 0.00 0.18 -0.06 -0.04 2.34 2.42 1oqpA12 GLU 132 HG3 0.00 -0.02 0.00 -0.04 2.34 2.28 1oqpA12 ASN 133 H -0.01 0.38 0.23 -0.55 8.53 8.59 1oqpA12 ASN 133 HA -0.01 0.10 0.48 -0.75 4.76 4.58 1oqpA12 ASN 133 HB2 -0.01 0.00 0.19 -0.04 2.88 3.03 1oqpA12 ASN 133 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 1oqpA12 ASN 133 HD21 -0.00 0.50 0.01 -0.04 7.03 7.50 1oqpA12 ASN 133 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1oqpA12 LEU 134 H -0.02 0.59 -0.06 -0.55 8.37 8.34 1oqpA12 LEU 134 HA -0.01 0.00 0.46 -0.75 4.35 4.05 1oqpA12 LEU 134 HB2 -0.03 0.03 0.05 -0.04 1.64 1.65 1oqpA12 LEU 134 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.45 1oqpA12 LEU 134 HG -0.02 0.12 -0.11 -0.04 1.64 1.59 1oqpA12 LEU 134 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 1oqpA12 LEU 134 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1oqpA12 THR 135 H -0.01 0.06 0.19 -0.55 8.28 7.97 1oqpA12 THR 135 HA -0.01 0.22 0.55 -0.75 4.39 4.40 1oqpA12 THR 135 HB -0.01 -0.03 0.16 -0.04 4.32 4.41 1oqpA12 THR 135 HG23 -0.01 0.07 0.08 -0.04 1.22 1.32 1oqpA12 GLU 136 H -0.01 0.23 0.16 -0.55 8.60 8.43 1oqpA12 GLU 136 HA -0.01 0.10 0.39 -0.75 4.29 4.02 1oqpA12 GLU 136 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1oqpA12 GLU 136 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1oqpA12 GLU 136 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1oqpA12 GLU 136 HG3 -0.01 0.00 0.12 -0.04 2.34 2.41 1oqpA12 GLU 137 H -0.01 0.06 -0.25 -0.55 8.60 7.86 1oqpA12 GLU 137 HA -0.01 0.13 0.43 -0.75 4.29 4.09 1oqpA12 GLU 137 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 1oqpA12 GLU 137 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.99 1oqpA12 GLU 137 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 1oqpA12 GLU 137 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 1oqpA12 GLU 138 H -0.01 0.03 -0.13 -0.55 8.60 7.95 1oqpA12 GLU 138 HA -0.01 0.08 0.32 -0.75 4.29 3.93 1oqpA12 GLU 138 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.14 1oqpA12 GLU 138 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 1oqpA12 GLU 138 HG2 -0.01 -0.09 0.10 -0.04 2.34 2.30 1oqpA12 GLU 138 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 1oqpA12 LEU 139 H -0.02 0.60 -0.28 -0.55 8.37 8.13 1oqpA12 LEU 139 HA -0.02 0.04 0.47 -0.75 4.35 4.07 1oqpA12 LEU 139 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 1oqpA12 LEU 139 HB3 -0.03 -0.08 -0.00 -0.04 1.64 1.49 1oqpA12 LEU 139 HG -0.03 0.06 -0.19 -0.04 1.64 1.44 1oqpA12 LEU 139 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.74 1oqpA12 LEU 139 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 1oqpA12 GLN 140 H -0.01 0.58 -0.17 -0.55 8.47 8.33 1oqpA12 GLN 140 HA -0.00 -0.08 0.41 -0.75 4.36 3.93 1oqpA12 GLN 140 HB2 -0.00 0.09 0.25 -0.04 2.15 2.44 1oqpA12 GLN 140 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1oqpA12 GLN 140 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.33 1oqpA12 GLN 140 HG3 -0.01 0.03 0.10 -0.04 2.39 2.47 1oqpA12 GLN 140 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1oqpA12 GLN 140 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.61 1oqpA12 GLU 141 H -0.00 0.53 -0.27 -0.55 8.60 8.32 1oqpA12 GLU 141 HA 0.00 0.03 0.51 -0.75 4.29 4.07 1oqpA12 GLU 141 HB2 -0.00 0.17 0.17 -0.04 2.09 2.38 1oqpA12 GLU 141 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 1oqpA12 GLU 141 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 1oqpA12 GLU 141 HG3 -0.00 0.13 -0.05 -0.04 2.34 2.38 1oqpA12 MET 142 H -0.00 0.43 -0.07 -0.55 8.47 8.28 1oqpA12 MET 142 HA 0.01 0.03 0.42 -0.75 4.52 4.23 1oqpA12 MET 142 HB2 -0.01 0.09 0.18 -0.04 2.15 2.36 1oqpA12 MET 142 HB3 0.01 -0.04 -0.04 -0.04 2.03 1.92 1oqpA12 MET 142 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 1oqpA12 MET 142 HG3 -0.01 0.07 0.05 -0.04 2.56 2.63 1oqpA12 MET 142 HE3 -0.07 -0.01 -0.03 -0.04 2.10 1.95 1oqpA12 ILE 143 H 0.00 0.74 -0.04 -0.55 8.25 8.40 1oqpA12 ILE 143 HA 0.03 -0.05 0.35 -0.75 4.18 3.75 1oqpA12 ILE 143 HB 0.00 0.14 0.15 -0.04 1.89 2.14 1oqpA12 ILE 143 HG12 -0.01 0.12 -0.05 -0.04 1.49 1.51 1oqpA12 ILE 143 HG13 -0.01 -0.07 -0.12 -0.04 1.21 0.97 1oqpA12 ILE 143 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1oqpA12 ILE 143 HD13 -0.01 -0.05 -0.06 -0.04 0.88 0.72 1oqpA12 ALA 144 H 0.01 0.69 -0.23 -0.55 8.40 8.32 1oqpA12 ALA 144 HA 0.02 -0.03 0.31 -0.75 4.34 3.88 1oqpA12 ALA 144 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1oqpA12 GLU 145 H 0.02 0.55 -0.07 -0.55 8.60 8.55 1oqpA12 GLU 145 HA 0.02 0.01 0.43 -0.75 4.29 3.99 1oqpA12 GLU 145 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 1oqpA12 GLU 145 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1oqpA12 GLU 145 HG2 0.01 0.18 0.05 -0.04 2.34 2.54 1oqpA12 GLU 145 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 1oqpA12 ALA 146 H 0.04 0.49 -0.23 -0.55 8.40 8.15 1oqpA12 ALA 146 HA 0.06 0.05 0.42 -0.75 4.34 4.11 1oqpA12 ALA 146 HB3 0.11 -0.02 0.00 -0.04 1.41 1.46 1oqpA12 ASP 147 H 0.05 0.83 0.05 -0.55 8.40 8.78 1oqpA12 ASP 147 HA 0.06 -0.10 0.38 -0.75 4.63 4.22 1oqpA12 ASP 147 HB2 0.03 0.22 0.11 -0.04 2.71 3.03 1oqpA12 ASP 147 HB3 0.04 -0.31 -0.01 -0.04 2.70 2.37 1oqpA12 ARG 148 H 0.04 0.18 0.33 -0.55 8.46 8.46 1oqpA12 ARG 148 HA 0.02 0.21 0.48 -0.75 4.34 4.30 1oqpA12 ARG 148 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 1oqpA12 ARG 148 HB3 0.03 0.09 0.15 -0.04 1.80 2.03 1oqpA12 ARG 148 HG2 0.03 -0.16 0.15 -0.04 1.67 1.65 1oqpA12 ARG 148 HG3 0.02 0.04 -0.14 -0.04 1.67 1.55 1oqpA12 ARG 148 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1oqpA12 ARG 148 HD3 0.03 0.04 0.05 -0.04 3.22 3.29 1oqpA12 ASN 149 H 0.03 -0.03 -0.14 -0.55 8.53 7.84 1oqpA12 ASN 149 HA 0.02 0.18 0.53 -0.75 4.76 4.73 1oqpA12 ASN 149 HB2 0.02 0.06 0.08 -0.04 2.88 3.01 1oqpA12 ASN 149 HB3 0.03 -0.01 0.09 -0.04 2.79 2.85 1oqpA12 ASN 149 HD21 0.04 -0.03 0.05 -0.04 7.03 7.05 1oqpA12 ASN 149 HD22 0.05 0.57 0.15 -0.04 7.74 8.47 1oqpA12 ASP 150 H 0.02 0.28 -0.65 -0.55 8.40 7.51 1oqpA12 ASP 150 HA 0.02 -0.03 0.22 -0.75 4.63 4.09 1oqpA12 ASP 150 HB2 0.02 0.20 0.03 -0.04 2.71 2.91 1oqpA12 ASP 150 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 1oqpA12 ASP 151 H 0.02 -0.01 -0.37 -0.55 8.40 7.50 1oqpA12 ASP 151 HA 0.01 0.26 0.78 -0.75 4.63 4.92 1oqpA12 ASP 151 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 1oqpA12 ASP 151 HB3 0.01 0.21 -0.05 -0.04 2.70 2.83 1oqpA12 ASN 152 H 0.01 0.12 -0.18 -0.55 8.53 7.93 1oqpA12 ASN 152 HA 0.01 0.04 0.26 -0.75 4.76 4.32 1oqpA12 ASN 152 HB2 -0.00 -0.05 0.11 -0.04 2.88 2.89 1oqpA12 ASN 152 HB3 -0.00 0.12 -0.26 -0.04 2.79 2.61 1oqpA12 ASN 152 HD21 -0.00 0.64 0.29 -0.04 7.03 7.91 1oqpA12 ASN 152 HD22 -0.01 -0.09 -0.04 -0.04 7.74 7.55 1oqpA12 GLU 153 H 0.02 0.10 -0.59 -0.55 8.60 7.58 1oqpA12 GLU 153 HA 0.00 0.19 0.64 -0.75 4.29 4.38 1oqpA12 GLU 153 HB2 0.03 -0.02 -0.00 -0.04 2.09 2.06 1oqpA12 GLU 153 HB3 0.02 0.01 -0.16 -0.04 1.99 1.82 1oqpA12 GLU 153 HG2 -0.00 -0.05 -0.19 -0.04 2.34 2.05 1oqpA12 GLU 153 HG3 0.01 0.15 -0.10 -0.04 2.34 2.35 1oqpA12 ILE 154 H 0.02 0.82 0.31 -0.55 8.25 8.85 1oqpA12 ILE 154 HA 0.12 0.03 0.65 -0.75 4.18 4.23 1oqpA12 ILE 154 HB 0.12 -0.06 0.15 -0.04 1.89 2.06 1oqpA12 ILE 154 HG12 0.05 -0.05 -0.13 -0.04 1.49 1.33 1oqpA12 ILE 154 HG13 0.02 0.06 0.01 -0.04 1.21 1.26 1oqpA12 ILE 154 HG23 0.30 0.03 -0.13 -0.04 0.93 1.09 1oqpA12 ILE 154 HD13 0.11 0.00 -0.10 -0.04 0.88 0.85 1oqpA12 ASP 155 H 0.15 0.10 0.18 -0.55 8.40 8.27 1oqpA12 ASP 155 HA 0.30 0.29 0.75 -0.75 4.63 5.21 1oqpA12 ASP 155 HB2 0.09 0.12 0.17 -0.04 2.71 3.05 1oqpA12 ASP 155 HB3 0.09 0.10 0.09 -0.04 2.70 2.94 1oqpA12 GLU 156 H -0.04 0.27 0.15 -0.55 8.60 8.44 1oqpA12 GLU 156 HA -0.58 0.11 0.36 -0.75 4.29 3.42 1oqpA12 GLU 156 HB2 -0.18 -0.01 0.15 -0.04 2.09 2.01 1oqpA12 GLU 156 HB3 -0.26 0.05 0.00 -0.04 1.99 1.73 1oqpA12 GLU 156 HG2 -1.30 0.02 0.01 -0.04 2.34 1.03 1oqpA12 GLU 156 HG3 -0.72 0.06 0.08 -0.04 2.34 1.71 1oqpA12 ASP 157 H -0.02 0.10 -0.12 -0.55 8.40 7.82 1oqpA12 ASP 157 HA -0.01 0.11 0.34 -0.75 4.63 4.32 1oqpA12 ASP 157 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 1oqpA12 ASP 157 HB3 0.02 -0.07 0.11 -0.04 2.70 2.73 1oqpA12 GLU 158 H 0.07 0.00 -0.13 -0.55 8.60 8.00 1oqpA12 GLU 158 HA 0.07 0.13 0.46 -0.75 4.29 4.18 1oqpA12 GLU 158 HB2 0.15 -0.10 0.15 -0.04 2.09 2.25 1oqpA12 GLU 158 HB3 0.12 0.20 -0.05 -0.04 1.99 2.22 1oqpA12 GLU 158 HG2 0.06 0.08 0.27 -0.04 2.34 2.71 1oqpA12 GLU 158 HG3 0.06 -0.04 0.14 -0.04 2.34 2.46 1oqpA12 PHE 159 H 0.27 0.52 -0.28 -0.55 8.34 8.30 1oqpA12 PHE 159 HA 0.13 0.03 0.33 -0.75 4.62 4.36 1oqpA12 PHE 159 HB2 0.32 -0.00 -0.08 -0.04 3.15 3.36 1oqpA12 PHE 159 HB3 0.10 0.04 0.05 -0.04 3.06 3.21 1oqpA12 PHE 159 HD2 0.19 -0.02 -0.11 -0.04 7.28 7.30 1oqpA12 PHE 159 HE2 0.31 0.07 -0.07 -0.04 7.38 7.66 1oqpA12 PHE 159 HZ 0.19 0.03 -0.16 -0.04 7.32 7.33 1oqpA12 ILE 160 H 0.10 0.71 -0.02 -0.55 8.25 8.49 1oqpA12 ILE 160 HA -0.08 -0.03 0.42 -0.75 4.18 3.73 1oqpA12 ILE 160 HB -0.01 0.13 0.21 -0.04 1.89 2.18 1oqpA12 ILE 160 HG12 -0.04 -0.06 0.01 -0.04 1.49 1.37 1oqpA12 ILE 160 HG13 -0.00 0.01 0.06 -0.04 1.21 1.23 1oqpA12 ILE 160 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1oqpA12 ILE 160 HD13 -0.07 -0.04 -0.11 -0.04 0.88 0.62 1oqpA12 ARG 161 H 0.01 0.64 -0.15 -0.55 8.46 8.40 1oqpA12 ARG 161 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 1oqpA12 ARG 161 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1oqpA12 ARG 161 HB3 0.02 0.14 0.23 -0.04 1.80 2.15 1oqpA12 ARG 161 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1oqpA12 ARG 161 HG3 0.00 -0.05 0.06 -0.04 1.67 1.65 1oqpA12 ARG 161 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1oqpA12 ARG 161 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 1oqpA12 ILE 162 H -0.01 0.62 0.02 -0.55 8.25 8.33 1oqpA12 ILE 162 HA -0.01 0.03 0.41 -0.75 4.18 3.85 1oqpA12 ILE 162 HB 0.03 0.06 0.08 -0.04 1.89 2.02 1oqpA12 ILE 162 HG12 -0.00 -0.02 -0.12 -0.04 1.49 1.31 1oqpA12 ILE 162 HG13 -0.00 -0.04 0.05 -0.04 1.21 1.18 1oqpA12 ILE 162 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 1oqpA12 ILE 162 HD13 0.03 0.01 -0.12 -0.04 0.88 0.77 1oqpA12 MET 163 H -0.20 0.71 -0.12 -0.55 8.47 8.31 1oqpA12 MET 163 HA -0.12 -0.02 0.39 -0.75 4.52 4.01 1oqpA12 MET 163 HB2 -0.16 0.12 0.12 -0.04 2.15 2.19 1oqpA12 MET 163 HB3 0.06 -0.10 -0.05 -0.04 2.03 1.90 1oqpA12 MET 163 HG2 -1.01 0.06 -0.01 -0.04 2.63 1.63 1oqpA12 MET 163 HG3 -0.91 -0.09 -0.15 -0.04 2.56 1.37 1oqpA12 MET 163 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.97 1oqpA12 LYS 164 H -0.04 0.63 -0.15 -0.55 8.42 8.30 1oqpA12 LYS 164 HA 0.00 0.12 0.62 -0.75 4.32 4.31 1oqpA12 LYS 164 HB2 -0.01 0.11 0.21 -0.04 1.87 2.14 1oqpA12 LYS 164 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.72 1oqpA12 LYS 164 HG2 0.01 0.10 0.03 -0.04 1.46 1.56 1oqpA12 LYS 164 HG3 -0.01 0.11 0.06 -0.04 1.46 1.58 1oqpA12 LYS 164 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1oqpA12 LYS 164 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1oqpA12 LYS 164 HE2 -0.01 0.02 -0.19 -0.04 2.99 2.77 1oqpA12 LYS 164 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1oqpA12 LYS 165 H -0.02 0.71 0.12 -0.55 8.42 8.68 1oqpA12 LYS 165 HA -0.01 -0.02 0.35 -0.75 4.32 3.88 1oqpA12 LYS 165 HB2 -0.01 0.03 0.12 -0.04 1.87 1.98 1oqpA12 LYS 165 HB3 -0.01 0.05 0.19 -0.04 1.79 1.97 1oqpA12 LYS 165 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 1oqpA12 LYS 165 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.42 1oqpA12 LYS 165 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1oqpA12 LYS 165 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1oqpA12 LYS 165 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1oqpA12 LYS 165 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1oqpA12 THR 166 H -0.03 0.64 -0.25 -0.55 8.28 8.09 1oqpA12 THR 166 HA -0.02 0.05 0.38 -0.75 4.39 4.05 1oqpA12 THR 166 HB -0.04 -0.03 0.00 -0.04 4.32 4.21 1oqpA12 THR 166 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 1oqpA12 SER 167 H -0.03 0.60 -0.44 -0.55 8.46 8.04 1oqpA12 SER 167 HA -0.03 -0.00 0.32 -0.75 4.49 4.02 1oqpA12 SER 167 HB2 -0.04 0.14 0.21 -0.04 3.95 4.22 1oqpA12 SER 167 HB3 -0.03 -0.09 0.18 -0.04 3.93 3.94 1oqpA12 LEU 168 H -0.08 0.53 -0.02 -0.55 8.37 8.25 1oqpA12 LEU 168 HA -0.26 0.13 0.72 -0.75 4.35 4.19 1oqpA12 LEU 168 HB2 -0.11 0.04 0.13 -0.04 1.64 1.66 1oqpA12 LEU 168 HB3 -0.26 -0.08 -0.02 -0.04 1.64 1.25 1oqpA12 LEU 168 HG -0.11 0.11 -0.10 -0.04 1.64 1.50 1oqpA12 LEU 168 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1oqpA12 LEU 168 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.71 1oqpA12 PHE 169 H -0.01 0.55 -0.10 -0.55 8.34 8.23 1oqpA12 PHE 169 HA -0.03 0.19 0.21 -0.75 4.62 4.24 1oqpA12 PHE 169 HB2 -0.07 -0.04 -0.13 -0.04 3.15 2.87 1oqpA12 PHE 169 HB3 -0.03 -0.09 0.01 -0.04 3.06 2.91 1oqpA12 PHE 169 HD2 -0.05 -0.05 -0.10 -0.04 7.28 7.04 1oqpA12 PHE 169 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 1oqpA12 PHE 169 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.17