============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 13 1.000 -0.712 -2.429 23.831 -99.200 -91.000 PHE 16 1.000 -0.782 -5.423 29.837 -99.200 -91.000 HIS 39 0.900 -2.592 -14.107 47.241 -99.200 -91.000 HIS 43 0.900 4.497 -1.349 45.500 -99.200 -91.000 PHE 63 1.000 0.317 -4.618 19.146 -99.200 -91.000 PHE 66 1.000 1.633 -6.713 25.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7dA12 ALA 96 HA 0.00 -0.02 0.20 -0.75 4.34 3.76 2k7dA12 ALA 96 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 2k7dA12 ASP 97 H 0.00 0.20 0.03 -0.55 8.40 8.08 2k7dA12 ASP 97 HA 0.00 0.14 0.88 -0.75 4.63 4.90 2k7dA12 ASP 97 HB2 0.00 -0.02 0.23 -0.04 2.71 2.87 2k7dA12 ASP 97 HB3 0.00 0.03 0.12 -0.04 2.70 2.80 2k7dA12 MET 98 H 0.00 0.20 0.02 -0.55 8.47 8.14 2k7dA12 MET 98 HA 0.00 0.17 0.78 -0.75 4.52 4.71 2k7dA12 MET 98 HB2 0.00 -0.12 0.13 -0.04 2.15 2.12 2k7dA12 MET 98 HB3 0.00 0.05 -0.03 -0.04 2.03 2.00 2k7dA12 MET 98 HG2 -0.00 0.03 0.02 -0.04 2.63 2.64 2k7dA12 MET 98 HG3 -0.00 -0.02 -0.27 -0.04 2.56 2.22 2k7dA12 MET 98 HE3 -0.00 0.02 -0.00 -0.04 2.10 2.07 2k7dA12 ILE 99 H 0.00 0.06 0.11 -0.55 8.25 7.87 2k7dA12 ILE 99 HA 0.00 -0.01 0.38 -0.75 4.18 3.79 2k7dA12 ILE 99 HB -0.00 0.00 -0.57 -0.04 1.89 1.28 2k7dA12 ILE 99 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.45 2k7dA12 ILE 99 HG13 -0.01 -0.08 0.08 -0.04 1.21 1.16 2k7dA12 ILE 99 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.77 2k7dA12 ILE 99 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 2k7dA12 GLY 100 H 0.00 0.13 0.03 -0.55 8.43 8.05 2k7dA12 GLY 100 HA2 0.01 0.07 0.43 -0.51 4.01 4.01 2k7dA12 GLY 100 HA3 0.02 0.11 0.41 -0.51 4.01 4.04 2k7dA12 VAL 101 H 0.02 0.26 0.14 -0.55 8.24 8.11 2k7dA12 VAL 101 HA -0.00 0.12 0.48 -0.75 4.13 3.98 2k7dA12 VAL 101 HB -0.03 0.03 0.06 -0.04 2.12 2.14 2k7dA12 VAL 101 HG13 -0.07 0.03 0.05 -0.04 0.97 0.94 2k7dA12 VAL 101 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 2k7dA12 LYS 102 H 0.07 0.07 -0.37 -0.55 8.42 7.64 2k7dA12 LYS 102 HA 0.14 0.08 0.35 -0.75 4.32 4.13 2k7dA12 LYS 102 HB2 0.05 -0.00 0.03 -0.04 1.87 1.91 2k7dA12 LYS 102 HB3 0.05 0.07 -0.07 -0.04 1.79 1.79 2k7dA12 LYS 102 HG2 0.04 0.04 0.02 -0.04 1.46 1.52 2k7dA12 LYS 102 HG3 0.07 -0.06 0.03 -0.04 1.46 1.45 2k7dA12 LYS 102 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2k7dA12 LYS 102 HD3 0.03 0.00 0.01 -0.04 1.68 1.69 2k7dA12 LYS 102 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2k7dA12 LYS 102 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 2k7dA12 GLU 103 H 0.06 0.25 -0.29 -0.55 8.60 8.08 2k7dA12 GLU 103 HA 0.07 0.05 0.35 -0.75 4.29 4.01 2k7dA12 GLU 103 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 2k7dA12 GLU 103 HB3 0.05 0.03 0.03 -0.04 1.99 2.06 2k7dA12 GLU 103 HG2 0.06 0.00 -0.09 -0.04 2.34 2.27 2k7dA12 GLU 103 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 2k7dA12 LEU 104 H 0.09 0.18 -0.35 -0.55 8.37 7.75 2k7dA12 LEU 104 HA 0.13 0.02 0.36 -0.75 4.35 4.10 2k7dA12 LEU 104 HB2 0.00 -0.02 0.22 -0.04 1.64 1.80 2k7dA12 LEU 104 HB3 0.16 0.01 0.02 -0.04 1.64 1.78 2k7dA12 LEU 104 HG -0.34 -0.00 0.08 -0.04 1.64 1.33 2k7dA12 LEU 104 HD13 -0.54 0.00 -0.04 -0.04 0.93 0.31 2k7dA12 LEU 104 HD23 -0.12 0.00 0.04 -0.04 0.89 0.77 2k7dA12 ARG 105 H 0.29 0.40 -0.41 -0.55 8.46 8.19 2k7dA12 ARG 105 HA 0.23 -0.07 0.39 -0.75 4.34 4.13 2k7dA12 ARG 105 HB2 0.01 -0.07 0.20 -0.04 1.90 2.00 2k7dA12 ARG 105 HB3 0.02 0.04 0.05 -0.04 1.80 1.87 2k7dA12 ARG 105 HG2 -0.12 -0.02 -0.03 -0.04 1.67 1.46 2k7dA12 ARG 105 HG3 -0.91 -0.06 0.03 -0.04 1.67 0.69 2k7dA12 ARG 105 HD2 -0.26 -0.04 -0.00 -0.04 3.22 2.87 2k7dA12 ARG 105 HD3 -0.08 0.02 -0.02 -0.04 3.22 3.09 2k7dA12 ASP 106 H 0.15 0.41 -0.15 -0.55 8.40 8.26 2k7dA12 ASP 106 HA 0.09 -0.03 0.36 -0.75 4.63 4.30 2k7dA12 ASP 106 HB2 0.09 -0.07 0.21 -0.04 2.71 2.90 2k7dA12 ASP 106 HB3 0.11 0.02 0.08 -0.04 2.70 2.87 2k7dA12 ALA 107 H 0.27 0.36 -0.28 -0.55 8.40 8.21 2k7dA12 ALA 107 HA 0.19 0.04 0.40 -0.75 4.34 4.22 2k7dA12 ALA 107 HB3 0.54 0.03 0.07 -0.04 1.41 2.01 2k7dA12 PHE 108 H 0.69 0.51 -0.01 -0.55 8.34 8.98 2k7dA12 PHE 108 HA -0.14 -0.08 0.27 -0.75 4.62 3.92 2k7dA12 PHE 108 HB2 0.43 0.06 0.14 -0.04 3.15 3.74 2k7dA12 PHE 108 HB3 0.02 0.10 0.02 -0.04 3.06 3.16 2k7dA12 PHE 108 HD2 -0.63 0.08 -0.06 -0.04 7.28 6.62 2k7dA12 PHE 108 HE2 -0.18 0.06 -0.16 -0.04 7.38 7.06 2k7dA12 PHE 108 HZ -0.01 -0.07 0.06 -0.04 7.32 7.26 2k7dA12 ARG 109 H 0.20 0.54 -0.69 -0.55 8.46 7.96 2k7dA12 ARG 109 HA -0.01 0.01 0.51 -0.75 4.34 4.10 2k7dA12 ARG 109 HB2 0.05 -0.06 0.07 -0.04 1.90 1.91 2k7dA12 ARG 109 HB3 0.06 0.17 0.24 -0.04 1.80 2.22 2k7dA12 ARG 109 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 2k7dA12 ARG 109 HG3 0.00 0.05 -0.28 -0.04 1.67 1.40 2k7dA12 ARG 109 HD2 -0.01 0.09 0.01 -0.04 3.22 3.27 2k7dA12 ARG 109 HD3 0.00 -0.06 0.00 -0.04 3.22 3.13 2k7dA12 GLU 110 H 0.06 0.42 0.14 -0.55 8.60 8.68 2k7dA12 GLU 110 HA -0.02 -0.02 0.27 -0.75 4.29 3.77 2k7dA12 GLU 110 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 2k7dA12 GLU 110 HB3 -0.04 0.03 -0.00 -0.04 1.99 1.94 2k7dA12 GLU 110 HG2 -0.04 -0.01 0.11 -0.04 2.34 2.36 2k7dA12 GLU 110 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 2k7dA12 PHE 111 H 0.08 0.08 -1.72 -0.55 8.34 6.22 2k7dA12 PHE 111 HA -0.11 0.02 0.51 -0.75 4.62 4.29 2k7dA12 PHE 111 HB2 -0.24 0.09 -0.06 -0.04 3.15 2.90 2k7dA12 PHE 111 HB3 -0.45 -0.12 0.02 -0.04 3.06 2.47 2k7dA12 PHE 111 HD2 -0.20 -0.01 -0.24 -0.04 7.28 6.79 2k7dA12 PHE 111 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.28 2k7dA12 PHE 111 HZ 0.03 -0.00 -0.09 -0.04 7.32 7.22 2k7dA12 ASP 112 H -0.14 0.68 0.20 -0.55 8.40 8.59 2k7dA12 ASP 112 HA -0.09 -0.04 0.71 -0.75 4.63 4.46 2k7dA12 ASP 112 HB2 -0.41 -0.07 -0.03 -0.04 2.71 2.16 2k7dA12 ASP 112 HB3 -0.25 0.16 0.13 -0.04 2.70 2.69 2k7dA12 THR 113 H -0.05 0.09 0.19 -0.55 8.28 7.96 2k7dA12 THR 113 HA -0.03 0.28 0.71 -0.75 4.39 4.59 2k7dA12 THR 113 HB -0.02 -0.04 0.10 -0.04 4.32 4.31 2k7dA12 THR 113 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 2k7dA12 ASN 114 H -0.06 -0.09 -0.28 -0.55 8.53 7.56 2k7dA12 ASN 114 HA -0.03 0.27 0.79 -0.75 4.76 5.05 2k7dA12 ASN 114 HB2 -0.04 -0.27 0.26 -0.04 2.88 2.80 2k7dA12 ASN 114 HB3 -0.02 0.08 0.19 -0.04 2.79 3.00 2k7dA12 ASN 114 HD21 -0.04 0.07 0.08 -0.04 7.03 7.10 2k7dA12 ASN 114 HD22 -0.06 -0.03 0.12 -0.04 7.74 7.72 2k7dA12 GLY 115 H -0.03 -0.10 0.20 -0.55 8.43 7.95 2k7dA12 GLY 115 HA2 -0.02 0.26 0.64 -0.51 4.01 4.37 2k7dA12 GLY 115 HA3 -0.02 0.08 0.26 -0.51 4.01 3.82 2k7dA12 ASP 116 H -0.03 -0.18 0.19 -0.55 8.40 7.84 2k7dA12 ASP 116 HA -0.00 0.13 0.43 -0.75 4.63 4.43 2k7dA12 ASP 116 HB2 -0.01 0.06 0.01 -0.04 2.71 2.73 2k7dA12 ASP 116 HB3 -0.01 0.04 0.16 -0.04 2.70 2.84 2k7dA12 GLY 117 H -0.06 -0.03 -0.07 -0.55 8.43 7.72 2k7dA12 GLY 117 HA2 0.00 0.07 0.20 -0.51 4.01 3.77 2k7dA12 GLY 117 HA3 0.10 0.24 0.78 -0.51 4.01 4.62 2k7dA12 GLU 118 H -0.09 -0.00 0.08 -0.55 8.60 8.03 2k7dA12 GLU 118 HA 0.10 0.08 0.78 -0.75 4.29 4.50 2k7dA12 GLU 118 HB2 0.03 0.16 -0.03 -0.04 2.09 2.21 2k7dA12 GLU 118 HB3 0.06 0.05 -0.28 -0.04 1.99 1.78 2k7dA12 GLU 118 HG2 -0.02 -0.16 -0.01 -0.04 2.34 2.11 2k7dA12 GLU 118 HG3 -0.02 -0.03 -0.24 -0.04 2.34 2.00 2k7dA12 ILE 119 H -0.13 0.35 0.10 -0.55 8.25 8.02 2k7dA12 ILE 119 HA -0.17 0.07 0.70 -0.75 4.18 4.03 2k7dA12 ILE 119 HB -0.30 -0.04 0.10 -0.04 1.89 1.60 2k7dA12 ILE 119 HG12 -0.62 0.10 -0.18 -0.04 1.49 0.75 2k7dA12 ILE 119 HG13 -0.73 -0.15 -0.16 -0.04 1.21 0.13 2k7dA12 ILE 119 HG23 -0.07 0.03 -0.23 -0.04 0.93 0.63 2k7dA12 ILE 119 HD13 -1.68 0.01 -0.12 -0.04 0.88 -0.95 2k7dA12 SER 120 H -0.05 0.15 0.18 -0.55 8.46 8.19 2k7dA12 SER 120 HA -0.02 0.18 0.70 -0.75 4.49 4.59 2k7dA12 SER 120 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 2k7dA12 SER 120 HB3 -0.02 0.11 0.08 -0.04 3.93 4.05 2k7dA12 THR 121 H 0.00 0.20 0.14 -0.55 8.28 8.07 2k7dA12 THR 121 HA 0.02 0.15 0.35 -0.75 4.39 4.16 2k7dA12 THR 121 HB 0.02 0.05 0.04 -0.04 4.32 4.39 2k7dA12 THR 121 HG23 0.01 0.04 0.06 -0.04 1.22 1.29 2k7dA12 SER 122 H 0.01 0.14 -0.02 -0.55 8.46 8.04 2k7dA12 SER 122 HA 0.03 0.06 0.41 -0.75 4.49 4.23 2k7dA12 SER 122 HB2 0.01 0.08 0.05 -0.04 3.95 4.06 2k7dA12 SER 122 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2k7dA12 GLU 123 H 0.01 -0.02 -0.35 -0.55 8.60 7.68 2k7dA12 GLU 123 HA 0.01 0.06 0.39 -0.75 4.29 4.00 2k7dA12 GLU 123 HB2 -0.01 -0.10 0.18 -0.04 2.09 2.12 2k7dA12 GLU 123 HB3 0.01 0.09 0.07 -0.04 1.99 2.12 2k7dA12 GLU 123 HG2 -0.01 0.09 0.11 -0.04 2.34 2.49 2k7dA12 GLU 123 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 2k7dA12 LEU 124 H 0.04 0.50 -0.58 -0.55 8.37 7.78 2k7dA12 LEU 124 HA 0.17 0.03 0.46 -0.75 4.35 4.26 2k7dA12 LEU 124 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 2k7dA12 LEU 124 HB3 0.06 -0.07 0.10 -0.04 1.64 1.69 2k7dA12 LEU 124 HG 0.08 0.05 -0.07 -0.04 1.64 1.65 2k7dA12 LEU 124 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.95 2k7dA12 LEU 124 HD23 0.09 0.01 -0.09 -0.04 0.89 0.85 2k7dA12 ARG 125 H 0.05 0.43 0.08 -0.55 8.46 8.47 2k7dA12 ARG 125 HA 0.03 -0.05 0.36 -0.75 4.34 3.93 2k7dA12 ARG 125 HB2 0.04 0.18 0.22 -0.04 1.90 2.30 2k7dA12 ARG 125 HB3 0.03 -0.00 -0.00 -0.04 1.80 1.79 2k7dA12 ARG 125 HG2 0.07 -0.07 0.06 -0.04 1.67 1.69 2k7dA12 ARG 125 HG3 0.06 0.02 0.08 -0.04 1.67 1.79 2k7dA12 ARG 125 HD2 0.11 -0.04 0.01 -0.04 3.22 3.25 2k7dA12 ARG 125 HD3 0.06 0.01 0.06 -0.04 3.22 3.32 2k7dA12 GLU 126 H 0.02 0.37 -0.28 -0.55 8.60 8.17 2k7dA12 GLU 126 HA -0.01 0.01 0.38 -0.75 4.29 3.92 2k7dA12 GLU 126 HB2 -0.00 0.16 0.11 -0.04 2.09 2.32 2k7dA12 GLU 126 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 2k7dA12 GLU 126 HG2 0.01 0.10 0.05 -0.04 2.34 2.46 2k7dA12 GLU 126 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 2k7dA12 ALA 127 H 0.02 0.33 -0.28 -0.55 8.40 7.93 2k7dA12 ALA 127 HA -0.19 0.10 0.53 -0.75 4.34 4.03 2k7dA12 ALA 127 HB3 -0.20 0.01 0.17 -0.04 1.41 1.35 2k7dA12 MET 128 H 0.03 0.87 0.13 -0.55 8.47 8.95 2k7dA12 MET 128 HA -0.01 -0.01 0.35 -0.75 4.52 4.10 2k7dA12 MET 128 HB2 0.03 0.05 0.05 -0.04 2.15 2.24 2k7dA12 MET 128 HB3 0.01 -0.02 -0.07 -0.04 2.03 1.90 2k7dA12 MET 128 HG2 0.08 0.03 0.01 -0.04 2.63 2.71 2k7dA12 MET 128 HG3 0.04 -0.14 0.00 -0.04 2.56 2.42 2k7dA12 MET 128 HE3 0.09 0.01 -0.04 -0.04 2.10 2.12 2k7dA12 ARG 129 H -0.03 0.57 -0.47 -0.55 8.46 7.99 2k7dA12 ARG 129 HA -0.04 0.03 0.36 -0.75 4.34 3.93 2k7dA12 ARG 129 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 2k7dA12 ARG 129 HB3 -0.04 0.13 0.08 -0.04 1.80 1.94 2k7dA12 ARG 129 HG2 -0.05 0.15 0.00 -0.04 1.67 1.74 2k7dA12 ARG 129 HG3 -0.03 -0.12 -0.00 -0.04 1.67 1.48 2k7dA12 ARG 129 HD2 -0.02 -0.11 -0.02 -0.04 3.22 3.03 2k7dA12 ARG 129 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2k7dA12 LYS 130 H -0.07 0.37 -0.18 -0.55 8.42 7.99 2k7dA12 LYS 130 HA -0.07 -0.03 0.44 -0.75 4.32 3.91 2k7dA12 LYS 130 HB2 -0.11 0.10 0.28 -0.04 1.87 2.10 2k7dA12 LYS 130 HB3 -0.14 -0.02 0.06 -0.04 1.79 1.65 2k7dA12 LYS 130 HG2 -0.10 -0.04 0.03 -0.04 1.46 1.31 2k7dA12 LYS 130 HG3 -0.07 -0.02 0.13 -0.04 1.46 1.46 2k7dA12 LYS 130 HD2 -0.06 -0.08 0.04 -0.04 1.69 1.56 2k7dA12 LYS 130 HD3 -0.06 -0.01 0.06 -0.04 1.68 1.62 2k7dA12 LYS 130 HE2 -0.07 -0.07 0.03 -0.04 2.99 2.85 2k7dA12 LYS 130 HE3 -0.08 0.03 0.01 -0.04 2.99 2.91 2k7dA12 LEU 131 H -0.08 0.27 -0.32 -0.55 8.37 7.69 2k7dA12 LEU 131 HA -0.05 0.07 0.72 -0.75 4.35 4.34 2k7dA12 LEU 131 HB2 -0.04 0.01 0.11 -0.04 1.64 1.68 2k7dA12 LEU 131 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.46 2k7dA12 LEU 131 HG -0.04 -0.03 -0.02 -0.04 1.64 1.51 2k7dA12 LEU 131 HD13 -0.14 0.07 -0.28 -0.04 0.93 0.54 2k7dA12 LEU 131 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 2k7dA12 LEU 132 H -0.04 0.62 0.15 -0.55 8.37 8.56 2k7dA12 LEU 132 HA -0.02 -0.00 0.56 -0.75 4.35 4.14 2k7dA12 LEU 132 HB2 -0.02 0.16 0.03 -0.04 1.64 1.77 2k7dA12 LEU 132 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.50 2k7dA12 LEU 132 HG 0.00 -0.04 0.00 -0.04 1.64 1.57 2k7dA12 LEU 132 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 2k7dA12 LEU 132 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.77 2k7dA12 GLY 133 H -0.04 -0.01 0.07 -0.55 8.43 7.91 2k7dA12 GLY 133 HA2 -0.17 0.23 0.63 -0.51 4.01 4.19 2k7dA12 GLY 133 HA3 -0.20 -0.13 0.42 -0.51 4.01 3.58 2k7dA12 HIS 134 H -0.32 0.03 0.14 -0.55 8.41 7.72 2k7dA12 HIS 134 HA -0.02 0.06 0.46 -0.75 4.63 4.38 2k7dA12 HIS 134 HB2 -0.01 0.07 0.04 -0.04 3.26 3.31 2k7dA12 HIS 134 HB3 -0.01 -0.04 0.13 -0.04 3.20 3.24 2k7dA12 HIS 134 HD2 -0.01 0.01 0.03 -0.04 6.97 6.95 2k7dA12 HIS 134 HE1 -0.01 0.02 0.04 -0.04 7.75 7.75 2k7dA12 GLN 135 H 0.05 0.05 0.14 -0.55 8.47 8.17 2k7dA12 GLN 135 HA -0.03 0.11 0.38 -0.75 4.36 4.07 2k7dA12 GLN 135 HB2 -0.02 0.02 0.05 -0.04 2.15 2.16 2k7dA12 GLN 135 HB3 -0.10 -0.19 0.07 -0.04 2.02 1.76 2k7dA12 GLN 135 HG2 -0.06 -0.05 0.02 -0.04 2.40 2.27 2k7dA12 GLN 135 HG3 -0.03 0.14 0.01 -0.04 2.39 2.47 2k7dA12 GLN 135 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.90 2k7dA12 GLN 135 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 2k7dA12 VAL 136 H -0.07 -0.19 0.18 -0.55 8.24 7.61 2k7dA12 VAL 136 HA -0.02 0.19 0.68 -0.75 4.13 4.23 2k7dA12 VAL 136 HB -0.01 -0.02 0.03 -0.04 2.12 2.09 2k7dA12 VAL 136 HG13 0.01 0.06 -0.20 -0.04 0.97 0.80 2k7dA12 VAL 136 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 2k7dA12 GLY 137 H -0.13 -0.17 0.13 -0.55 8.43 7.71 2k7dA12 GLY 137 HA2 -0.12 0.04 0.41 -0.51 4.01 3.82 2k7dA12 GLY 137 HA3 -0.01 0.25 0.74 -0.51 4.01 4.47 2k7dA12 HIS 138 H -0.09 0.27 0.17 -0.55 8.41 8.22 2k7dA12 HIS 138 HA 0.02 0.08 0.50 -0.75 4.63 4.47 2k7dA12 HIS 138 HB2 0.01 0.08 -0.01 -0.04 3.26 3.30 2k7dA12 HIS 138 HB3 0.01 0.04 0.14 -0.04 3.20 3.34 2k7dA12 HIS 138 HD2 0.01 0.03 0.03 -0.04 6.97 7.00 2k7dA12 HIS 138 HE1 0.01 0.07 0.04 -0.04 7.75 7.82 2k7dA12 ARG 139 H 0.11 0.05 -0.53 -0.55 8.46 7.54 2k7dA12 ARG 139 HA 0.06 0.11 0.43 -0.75 4.34 4.18 2k7dA12 ARG 139 HB2 0.04 0.07 -0.05 -0.04 1.90 1.92 2k7dA12 ARG 139 HB3 0.04 0.08 0.07 -0.04 1.80 1.94 2k7dA12 ARG 139 HG2 0.06 0.04 -0.00 -0.04 1.67 1.73 2k7dA12 ARG 139 HG3 0.11 -0.18 0.04 -0.04 1.67 1.60 2k7dA12 ARG 139 HD2 0.04 0.05 0.00 -0.04 3.22 3.28 2k7dA12 ARG 139 HD3 0.04 0.05 0.01 -0.04 3.22 3.27 2k7dA12 ASP 140 H 0.03 0.32 -0.40 -0.55 8.40 7.80 2k7dA12 ASP 140 HA 0.03 0.18 0.57 -0.75 4.63 4.65 2k7dA12 ASP 140 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 2k7dA12 ASP 140 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 2k7dA12 ILE 141 H 0.03 0.16 0.01 -0.55 8.25 7.90 2k7dA12 ILE 141 HA 0.05 0.13 0.36 -0.75 4.18 3.96 2k7dA12 ILE 141 HB 0.05 0.04 -0.02 -0.04 1.89 1.92 2k7dA12 ILE 141 HG12 0.06 -0.04 0.07 -0.04 1.49 1.53 2k7dA12 ILE 141 HG13 0.06 -0.05 0.14 -0.04 1.21 1.32 2k7dA12 ILE 141 HG23 0.01 0.02 0.04 -0.04 0.93 0.96 2k7dA12 ILE 141 HD13 0.06 -0.00 -0.26 -0.04 0.88 0.64 2k7dA12 GLU 142 H 0.05 0.33 -0.33 -0.55 8.60 8.11 2k7dA12 GLU 142 HA 0.04 0.06 0.45 -0.75 4.29 4.09 2k7dA12 GLU 142 HB2 0.05 0.07 0.08 -0.04 2.09 2.25 2k7dA12 GLU 142 HB3 0.03 0.02 -0.05 -0.04 1.99 1.95 2k7dA12 GLU 142 HG2 0.06 -0.04 0.05 -0.04 2.34 2.37 2k7dA12 GLU 142 HG3 0.05 -0.01 0.00 -0.04 2.34 2.34 2k7dA12 GLU 143 H 0.04 0.27 -0.33 -0.55 8.60 8.03 2k7dA12 GLU 143 HA 0.03 -0.01 0.37 -0.75 4.29 3.92 2k7dA12 GLU 143 HB2 0.03 0.14 0.24 -0.04 2.09 2.46 2k7dA12 GLU 143 HB3 0.03 0.16 0.19 -0.04 1.99 2.32 2k7dA12 GLU 143 HG2 0.02 -0.02 0.01 -0.04 2.34 2.32 2k7dA12 GLU 143 HG3 0.02 0.02 -0.20 -0.04 2.34 2.14 2k7dA12 ILE 144 H 0.04 0.33 -0.69 -0.55 8.25 7.38 2k7dA12 ILE 144 HA 0.04 0.09 0.56 -0.75 4.18 4.11 2k7dA12 ILE 144 HB 0.06 0.13 0.06 -0.04 1.89 2.10 2k7dA12 ILE 144 HG12 0.04 0.09 -0.01 -0.04 1.49 1.57 2k7dA12 ILE 144 HG13 0.05 -0.06 -0.05 -0.04 1.21 1.11 2k7dA12 ILE 144 HG23 0.07 -0.01 -0.04 -0.04 0.93 0.91 2k7dA12 ILE 144 HD13 0.04 0.00 -0.05 -0.04 0.88 0.83 2k7dA12 ILE 145 H 0.04 0.25 -0.12 -0.55 8.25 7.87 2k7dA12 ILE 145 HA 0.04 0.01 0.50 -0.75 4.18 3.98 2k7dA12 ILE 145 HB 0.04 0.08 0.19 -0.04 1.89 2.17 2k7dA12 ILE 145 HG12 0.02 0.04 0.14 -0.04 1.49 1.65 2k7dA12 ILE 145 HG13 0.03 -0.00 0.02 -0.04 1.21 1.22 2k7dA12 ILE 145 HG23 0.03 0.05 -0.10 -0.04 0.93 0.86 2k7dA12 ILE 145 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.74 2k7dA12 ARG 146 H 0.03 0.38 -0.50 -0.55 8.46 7.82 2k7dA12 ARG 146 HA 0.02 0.09 0.58 -0.75 4.34 4.27 2k7dA12 ARG 146 HB2 0.02 -0.07 -0.07 -0.04 1.90 1.74 2k7dA12 ARG 146 HB3 0.02 0.03 0.12 -0.04 1.80 1.93 2k7dA12 ARG 146 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 2k7dA12 ARG 146 HG3 0.01 0.08 -0.38 -0.04 1.67 1.34 2k7dA12 ARG 146 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 2k7dA12 ARG 146 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 2k7dA12 ASP 147 H 0.02 0.41 0.06 -0.55 8.40 8.34 2k7dA12 ASP 147 HA 0.01 -0.03 0.31 -0.75 4.63 4.16 2k7dA12 ASP 147 HB2 0.02 0.01 0.18 -0.04 2.71 2.87 2k7dA12 ASP 147 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2k7dA12 VAL 148 H 0.02 0.06 -0.88 -0.55 8.24 6.89 2k7dA12 VAL 148 HA 0.01 0.05 0.36 -0.75 4.13 3.80 2k7dA12 VAL 148 HB 0.04 0.11 0.07 -0.04 2.12 2.29 2k7dA12 VAL 148 HG13 0.03 0.04 -0.15 -0.04 0.97 0.84 2k7dA12 VAL 148 HG23 0.03 -0.04 0.04 -0.04 0.95 0.94 2k7dA12 ASP 149 H 0.02 -0.01 -0.01 -0.55 8.40 7.85 2k7dA12 ASP 149 HA 0.01 -0.10 0.29 -0.75 4.63 4.08 2k7dA12 ASP 149 HB2 0.01 0.15 -0.19 -0.04 2.71 2.64 2k7dA12 ASP 149 HB3 0.01 0.38 -0.28 -0.04 2.70 2.77 2k7dA12 LEU 150 H 0.01 -0.18 0.08 -0.55 8.37 7.73 2k7dA12 LEU 150 HA -0.00 0.26 0.50 -0.75 4.35 4.35 2k7dA12 LEU 150 HB2 -0.01 0.19 -0.03 -0.04 1.64 1.74 2k7dA12 LEU 150 HB3 -0.00 -0.21 -0.09 -0.04 1.64 1.29 2k7dA12 LEU 150 HG -0.00 -0.02 -0.39 -0.04 1.64 1.19 2k7dA12 LEU 150 HD13 -0.01 0.03 0.07 -0.04 0.93 0.97 2k7dA12 LEU 150 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2k7dA12 ASN 151 H 0.00 -0.10 0.15 -0.55 8.53 8.03 2k7dA12 ASN 151 HA 0.00 0.27 0.76 -0.75 4.76 5.04 2k7dA12 ASN 151 HB2 0.00 0.01 0.19 -0.04 2.88 3.04 2k7dA12 ASN 151 HB3 0.00 0.11 0.11 -0.04 2.79 2.98 2k7dA12 ASN 151 HD21 0.01 0.10 0.06 -0.04 7.03 7.16 2k7dA12 ASN 151 HD22 0.01 0.02 0.08 -0.04 7.74 7.80 2k7dA12 GLY 152 H 0.01 -0.36 0.26 -0.55 8.43 7.79 2k7dA12 GLY 152 HA2 0.00 0.22 0.44 -0.51 4.01 4.17 2k7dA12 GLY 152 HA3 0.00 0.08 0.27 -0.51 4.01 3.86 2k7dA12 ASP 153 H 0.01 -0.38 0.24 -0.55 8.40 7.71 2k7dA12 ASP 153 HA 0.01 0.11 0.42 -0.75 4.63 4.42 2k7dA12 ASP 153 HB2 0.01 0.08 0.18 -0.04 2.71 2.93 2k7dA12 ASP 153 HB3 0.01 -0.10 0.27 -0.04 2.70 2.84 2k7dA12 GLY 154 H 0.01 0.00 0.03 -0.55 8.43 7.93 2k7dA12 GLY 154 HA2 0.01 0.13 0.25 -0.51 4.01 3.89 2k7dA12 GLY 154 HA3 0.01 0.22 0.82 -0.51 4.01 4.54 2k7dA12 ARG 155 H 0.01 -0.07 -0.07 -0.55 8.46 7.78 2k7dA12 ARG 155 HA 0.01 0.18 0.73 -0.75 4.34 4.50 2k7dA12 ARG 155 HB2 0.01 -0.08 0.03 -0.04 1.90 1.82 2k7dA12 ARG 155 HB3 0.00 0.13 -0.02 -0.04 1.80 1.87 2k7dA12 ARG 155 HG2 -0.00 -0.13 0.09 -0.04 1.67 1.58 2k7dA12 ARG 155 HG3 0.01 0.04 -0.11 -0.04 1.67 1.57 2k7dA12 ARG 155 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2k7dA12 ARG 155 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2k7dA12 VAL 156 H -0.01 0.37 0.25 -0.55 8.24 8.29 2k7dA12 VAL 156 HA 0.04 0.10 0.76 -0.75 4.13 4.27 2k7dA12 VAL 156 HB -0.08 -0.06 0.05 -0.04 2.12 1.98 2k7dA12 VAL 156 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 2k7dA12 VAL 156 HG23 0.01 0.06 0.01 -0.04 0.95 0.98 2k7dA12 ASP 157 H 0.08 0.15 0.18 -0.55 8.40 8.27 2k7dA12 ASP 157 HA 0.31 0.25 0.94 -0.75 4.63 5.37 2k7dA12 ASP 157 HB2 0.10 0.14 -0.01 -0.04 2.71 2.90 2k7dA12 ASP 157 HB3 0.06 -0.06 0.09 -0.04 2.70 2.74 2k7dA12 PHE 158 H 0.17 0.41 0.21 -0.55 8.34 8.57 2k7dA12 PHE 158 HA -1.34 0.10 0.33 -0.75 4.62 2.96 2k7dA12 PHE 158 HB2 -0.92 0.11 0.16 -0.04 3.15 2.45 2k7dA12 PHE 158 HB3 -0.28 -0.03 0.11 -0.04 3.06 2.81 2k7dA12 PHE 158 HD2 -0.43 0.00 -0.03 -0.04 7.28 6.77 2k7dA12 PHE 158 HE2 -0.02 -0.00 -0.22 -0.04 7.38 7.09 2k7dA12 PHE 158 HZ -0.03 0.02 -0.12 -0.04 7.32 7.15 2k7dA12 GLU 159 H -0.05 0.06 -0.34 -0.55 8.60 7.73 2k7dA12 GLU 159 HA -0.34 0.14 0.51 -0.75 4.29 3.85 2k7dA12 GLU 159 HB2 -0.06 0.05 0.08 -0.04 2.09 2.13 2k7dA12 GLU 159 HB3 -0.04 -0.11 0.12 -0.04 1.99 1.92 2k7dA12 GLU 159 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 2k7dA12 GLU 159 HG3 -0.08 0.04 -0.31 -0.04 2.34 1.96 2k7dA12 GLU 160 H -0.03 0.03 0.01 -0.55 8.60 8.06 2k7dA12 GLU 160 HA -0.04 0.15 0.39 -0.75 4.29 4.03 2k7dA12 GLU 160 HB2 0.04 -0.30 0.16 -0.04 2.09 1.95 2k7dA12 GLU 160 HB3 0.01 0.15 0.09 -0.04 1.99 2.20 2k7dA12 GLU 160 HG2 -0.01 0.13 -0.04 -0.04 2.34 2.38 2k7dA12 GLU 160 HG3 0.00 -0.13 0.11 -0.04 2.34 2.28 2k7dA12 PHE 161 H 0.03 0.63 -0.56 -0.55 8.34 7.89 2k7dA12 PHE 161 HA -0.05 0.09 0.48 -0.75 4.62 4.39 2k7dA12 PHE 161 HB2 0.05 -0.13 -0.19 -0.04 3.15 2.84 2k7dA12 PHE 161 HB3 -0.26 0.03 -0.03 -0.04 3.06 2.75 2k7dA12 PHE 161 HD2 -0.04 -0.01 -0.04 -0.04 7.28 7.15 2k7dA12 PHE 161 HE2 0.35 0.08 -0.02 -0.04 7.38 7.75 2k7dA12 PHE 161 HZ 0.39 0.00 -0.08 -0.04 7.32 7.59 2k7dA12 VAL 162 H -0.30 0.42 -0.11 -0.55 8.24 7.71 2k7dA12 VAL 162 HA -0.56 0.05 0.55 -0.75 4.13 3.42 2k7dA12 VAL 162 HB -0.49 0.11 0.31 -0.04 2.12 2.00 2k7dA12 VAL 162 HG13 -0.27 -0.03 -0.09 -0.04 0.97 0.54 2k7dA12 VAL 162 HG23 -0.91 -0.05 0.05 -0.04 0.95 0.00 2k7dA12 ARG 163 H -0.19 0.48 -0.08 -0.55 8.46 8.12 2k7dA12 ARG 163 HA -0.12 0.05 0.50 -0.75 4.34 4.01 2k7dA12 ARG 163 HB2 -0.08 0.01 0.09 -0.04 1.90 1.88 2k7dA12 ARG 163 HB3 -0.06 0.06 -0.01 -0.04 1.80 1.74 2k7dA12 ARG 163 HG2 -0.12 -0.05 -0.02 -0.04 1.67 1.44 2k7dA12 ARG 163 HG3 -0.09 -0.05 -0.03 -0.04 1.67 1.46 2k7dA12 ARG 163 HD2 -0.05 0.05 -0.00 -0.04 3.22 3.18 2k7dA12 ARG 163 HD3 -0.06 0.00 0.03 -0.04 3.22 3.15 2k7dA12 MET 164 H -0.10 0.18 -0.45 -0.55 8.47 7.54 2k7dA12 MET 164 HA -0.03 0.12 0.50 -0.75 4.52 4.36 2k7dA12 MET 164 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 2k7dA12 MET 164 HB3 0.02 0.00 0.15 -0.04 2.03 2.16 2k7dA12 MET 164 HG2 0.05 -0.02 -0.23 -0.04 2.63 2.39 2k7dA12 MET 164 HG3 0.02 0.04 0.04 -0.04 2.56 2.62 2k7dA12 MET 164 HE3 0.14 -0.03 -0.07 -0.04 2.10 2.10 2k7dA12 MET 165 H -0.20 0.25 -0.27 -0.55 8.47 7.71 2k7dA12 MET 165 HA -0.06 0.01 0.32 -0.75 4.52 4.03 2k7dA12 MET 165 HB2 -0.29 0.11 0.14 -0.04 2.15 2.06 2k7dA12 MET 165 HB3 -0.15 -0.09 -0.03 -0.04 2.03 1.72 2k7dA12 MET 165 HG2 -0.32 0.05 0.07 -0.04 2.63 2.39 2k7dA12 MET 165 HG3 -0.57 -0.08 0.05 -0.04 2.56 1.91 2k7dA12 MET 165 HE3 0.30 -0.01 -0.04 -0.04 2.10 2.31 2k7dA12 SER 166 H -0.10 0.08 -0.88 -0.55 8.46 7.02 2k7dA12 SER 166 HA -0.06 -0.14 0.29 -0.75 4.49 3.82 2k7dA12 SER 166 HB2 -0.05 -0.16 0.05 -0.04 3.95 3.76 2k7dA12 SER 166 HB3 -0.07 0.14 0.09 -0.04 3.93 4.05 2k7dA12 ARG 167 H -0.03 -0.01 0.08 -0.55 8.46 7.95 2k7dA12 ARG 167 HA -0.01 0.26 0.51 -0.75 4.34 4.34 2k7dA12 ARG 167 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 2k7dA12 ARG 167 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 2k7dA12 ARG 167 HG2 -0.01 0.09 0.01 -0.04 1.67 1.73 2k7dA12 ARG 167 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 2k7dA12 ARG 167 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 2k7dA12 ARG 167 HD3 -0.00 0.06 0.05 -0.04 3.22 3.29