============================================================================= 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 -31.155 -0.059 8.387 -99.200 -91.000 PHE 16 1.000 -30.043 -0.846 -0.303 -99.200 -91.000 HIS 39 0.900 -40.298 -16.168 -3.205 -99.200 -91.000 HIS 43 0.900 -44.456 -3.189 -12.600 -99.200 -91.000 PHE 63 1.000 -33.389 -4.385 9.536 -99.200 -91.000 PHE 66 1.000 -36.201 -2.042 4.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7cA4 ALA 96 HA -0.00 -0.02 0.13 -0.75 4.34 3.70 2k7cA4 ALA 96 HB3 -0.00 -0.04 0.02 -0.04 1.41 1.35 2k7cA4 ASP 97 H -0.01 0.12 0.06 -0.55 8.40 8.03 2k7cA4 ASP 97 HA -0.01 0.11 0.74 -0.75 4.63 4.72 2k7cA4 ASP 97 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 2k7cA4 ASP 97 HB3 -0.02 0.07 0.24 -0.04 2.70 2.95 2k7cA4 MET 98 H 0.00 0.32 0.05 -0.55 8.47 8.30 2k7cA4 MET 98 HA -0.02 0.07 0.75 -0.75 4.52 4.57 2k7cA4 MET 98 HB2 0.00 0.09 -0.35 -0.04 2.15 1.86 2k7cA4 MET 98 HB3 0.02 0.03 0.09 -0.04 2.03 2.13 2k7cA4 MET 98 HG2 0.01 -0.30 -0.00 -0.04 2.63 2.29 2k7cA4 MET 98 HG3 -0.00 0.10 0.10 -0.04 2.56 2.72 2k7cA4 MET 98 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.07 2k7cA4 ILE 99 H -0.03 0.20 0.01 -0.55 8.25 7.88 2k7cA4 ILE 99 HA -0.06 0.18 0.72 -0.75 4.18 4.27 2k7cA4 ILE 99 HB -0.05 0.07 0.07 -0.04 1.89 1.94 2k7cA4 ILE 99 HG12 -0.02 0.06 -0.43 -0.04 1.49 1.06 2k7cA4 ILE 99 HG13 -0.06 0.05 -0.16 -0.04 1.21 1.00 2k7cA4 ILE 99 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 2k7cA4 ILE 99 HD13 -0.05 -0.06 -0.13 -0.04 0.88 0.60 2k7cA4 GLY 100 H -0.01 -0.01 -0.32 -0.55 8.43 7.55 2k7cA4 GLY 100 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 2k7cA4 GLY 100 HA3 0.01 0.25 0.77 -0.51 4.01 4.53 2k7cA4 VAL 101 H 0.03 0.22 0.15 -0.55 8.24 8.09 2k7cA4 VAL 101 HA 0.08 0.12 0.43 -0.75 4.13 4.01 2k7cA4 VAL 101 HB 0.05 0.03 0.10 -0.04 2.12 2.27 2k7cA4 VAL 101 HG13 0.14 0.01 -0.00 -0.04 0.97 1.07 2k7cA4 VAL 101 HG23 0.01 0.03 0.06 -0.04 0.95 1.00 2k7cA4 LYS 102 H 0.06 0.08 -0.28 -0.55 8.42 7.72 2k7cA4 LYS 102 HA 0.07 0.10 0.42 -0.75 4.32 4.15 2k7cA4 LYS 102 HB2 0.04 0.00 0.09 -0.04 1.87 1.96 2k7cA4 LYS 102 HB3 0.04 0.05 0.01 -0.04 1.79 1.86 2k7cA4 LYS 102 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2k7cA4 LYS 102 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 2k7cA4 LYS 102 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 2k7cA4 LYS 102 HD3 0.03 0.03 -0.07 -0.04 1.68 1.63 2k7cA4 LYS 102 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2k7cA4 LYS 102 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2k7cA4 GLU 103 H 0.07 0.19 -0.23 -0.55 8.60 8.09 2k7cA4 GLU 103 HA 0.07 0.09 0.45 -0.75 4.29 4.14 2k7cA4 GLU 103 HB2 0.05 -0.03 0.14 -0.04 2.09 2.21 2k7cA4 GLU 103 HB3 0.09 0.15 0.01 -0.04 1.99 2.19 2k7cA4 GLU 103 HG2 0.07 0.07 0.06 -0.04 2.34 2.50 2k7cA4 GLU 103 HG3 0.11 -0.03 0.07 -0.04 2.34 2.44 2k7cA4 LEU 104 H 0.17 0.18 -0.43 -0.55 8.37 7.74 2k7cA4 LEU 104 HA 0.48 0.14 0.49 -0.75 4.35 4.71 2k7cA4 LEU 104 HB2 0.22 -0.01 0.15 -0.04 1.64 1.95 2k7cA4 LEU 104 HB3 0.56 -0.04 -0.07 -0.04 1.64 2.05 2k7cA4 LEU 104 HG 0.21 0.02 -0.06 -0.04 1.64 1.77 2k7cA4 LEU 104 HD13 0.12 0.08 -0.17 -0.04 0.93 0.92 2k7cA4 LEU 104 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 2k7cA4 ARG 105 H 0.26 0.68 -0.03 -0.55 8.46 8.81 2k7cA4 ARG 105 HA -0.58 -0.01 0.42 -0.75 4.34 3.41 2k7cA4 ARG 105 HB2 0.20 0.01 0.12 -0.04 1.90 2.18 2k7cA4 ARG 105 HB3 0.05 0.05 0.18 -0.04 1.80 2.05 2k7cA4 ARG 105 HG2 -0.10 0.04 -0.21 -0.04 1.67 1.36 2k7cA4 ARG 105 HG3 -0.36 -0.06 0.04 -0.04 1.67 1.25 2k7cA4 ARG 105 HD2 0.07 -0.03 -0.00 -0.04 3.22 3.21 2k7cA4 ARG 105 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 2k7cA4 ASP 106 H 0.05 0.58 -0.10 -0.55 8.40 8.38 2k7cA4 ASP 106 HA -0.05 0.04 0.41 -0.75 4.63 4.27 2k7cA4 ASP 106 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 2k7cA4 ASP 106 HB3 -0.03 0.01 -0.04 -0.04 2.70 2.60 2k7cA4 ALA 107 H 0.10 0.29 -0.53 -0.55 8.40 7.71 2k7cA4 ALA 107 HA -0.17 0.04 0.35 -0.75 4.34 3.81 2k7cA4 ALA 107 HB3 0.35 0.01 0.12 -0.04 1.41 1.85 2k7cA4 PHE 108 H 0.16 0.57 -0.25 -0.55 8.34 8.27 2k7cA4 PHE 108 HA -0.05 -0.03 0.36 -0.75 4.62 4.14 2k7cA4 PHE 108 HB2 -0.19 0.11 0.16 -0.04 3.15 3.19 2k7cA4 PHE 108 HB3 -0.48 0.08 0.16 -0.04 3.06 2.79 2k7cA4 PHE 108 HD2 -0.14 0.09 -0.10 -0.04 7.28 7.09 2k7cA4 PHE 108 HE2 0.03 0.07 -0.15 -0.04 7.38 7.29 2k7cA4 PHE 108 HZ 0.07 0.20 -0.09 -0.04 7.32 7.46 2k7cA4 ARG 109 H -0.03 0.46 -0.08 -0.55 8.46 8.27 2k7cA4 ARG 109 HA -0.06 0.01 0.39 -0.75 4.34 3.93 2k7cA4 ARG 109 HB2 -0.06 -0.00 0.14 -0.04 1.90 1.94 2k7cA4 ARG 109 HB3 -0.08 0.08 -0.01 -0.04 1.80 1.75 2k7cA4 ARG 109 HG2 -0.06 0.05 0.12 -0.04 1.67 1.74 2k7cA4 ARG 109 HG3 -0.02 -0.04 0.09 -0.04 1.67 1.65 2k7cA4 ARG 109 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.16 2k7cA4 ARG 109 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 2k7cA4 GLU 110 H -0.21 0.19 -0.92 -0.55 8.60 7.12 2k7cA4 GLU 110 HA -0.22 0.10 0.67 -0.75 4.29 4.08 2k7cA4 GLU 110 HB2 -0.30 0.13 0.05 -0.04 2.09 1.94 2k7cA4 GLU 110 HB3 -0.85 0.04 0.06 -0.04 1.99 1.21 2k7cA4 GLU 110 HG2 -0.45 -0.03 -0.05 -0.04 2.34 1.78 2k7cA4 GLU 110 HG3 -0.23 -0.01 0.06 -0.04 2.34 2.11 2k7cA4 PHE 111 H -0.31 0.50 0.08 -0.55 8.34 8.06 2k7cA4 PHE 111 HA -0.12 0.12 0.65 -0.75 4.62 4.52 2k7cA4 PHE 111 HB2 -0.29 0.01 0.06 -0.04 3.15 2.89 2k7cA4 PHE 111 HB3 -0.19 -0.19 0.01 -0.04 3.06 2.65 2k7cA4 PHE 111 HD2 -0.11 -0.05 -0.12 -0.04 7.28 6.97 2k7cA4 PHE 111 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 2k7cA4 PHE 111 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 2k7cA4 ASP 112 H -0.26 0.63 -0.07 -0.55 8.40 8.15 2k7cA4 ASP 112 HA -0.29 -0.16 0.22 -0.75 4.63 3.65 2k7cA4 ASP 112 HB2 -0.37 -0.09 -0.02 -0.04 2.71 2.19 2k7cA4 ASP 112 HB3 -0.16 0.11 0.07 -0.04 2.70 2.68 2k7cA4 THR 113 H -0.09 -0.04 0.26 -0.55 8.28 7.86 2k7cA4 THR 113 HA -0.05 0.21 0.80 -0.75 4.39 4.61 2k7cA4 THR 113 HB -0.02 -0.05 0.02 -0.04 4.32 4.23 2k7cA4 THR 113 HG23 -0.02 0.08 -0.17 -0.04 1.22 1.06 2k7cA4 ASN 114 H -0.04 0.16 0.19 -0.55 8.53 8.30 2k7cA4 ASN 114 HA -0.02 0.14 0.52 -0.75 4.76 4.65 2k7cA4 ASN 114 HB2 -0.03 -0.08 0.20 -0.04 2.88 2.93 2k7cA4 ASN 114 HB3 -0.02 0.04 0.27 -0.04 2.79 3.04 2k7cA4 ASN 114 HD21 -0.01 0.03 0.01 -0.04 7.03 7.01 2k7cA4 ASN 114 HD22 -0.01 0.05 0.04 -0.04 7.74 7.77 2k7cA4 GLY 115 H -0.04 0.24 -1.39 -0.55 8.43 6.69 2k7cA4 GLY 115 HA2 -0.01 0.03 0.47 -0.51 4.01 3.99 2k7cA4 GLY 115 HA3 -0.02 0.27 0.42 -0.51 4.01 4.17 2k7cA4 ASP 116 H 0.00 0.20 0.06 -0.55 8.40 8.12 2k7cA4 ASP 116 HA -0.01 0.13 0.31 -0.75 4.63 4.31 2k7cA4 ASP 116 HB2 0.02 0.03 -0.05 -0.04 2.71 2.67 2k7cA4 ASP 116 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 2k7cA4 GLY 117 H 0.04 -0.15 -0.99 -0.55 8.43 6.78 2k7cA4 GLY 117 HA2 0.15 0.16 0.47 -0.51 4.01 4.27 2k7cA4 GLY 117 HA3 0.14 -0.02 0.29 -0.51 4.01 3.91 2k7cA4 GLU 118 H 0.01 0.37 -0.06 -0.55 8.60 8.38 2k7cA4 GLU 118 HA 0.30 0.07 0.73 -0.75 4.29 4.64 2k7cA4 GLU 118 HB2 0.06 -0.07 -0.06 -0.04 2.09 1.97 2k7cA4 GLU 118 HB3 0.08 0.01 -0.18 -0.04 1.99 1.85 2k7cA4 GLU 118 HG2 0.18 0.02 -0.02 -0.04 2.34 2.48 2k7cA4 GLU 118 HG3 0.11 -0.05 -0.49 -0.04 2.34 1.86 2k7cA4 ILE 119 H 0.08 0.42 0.24 -0.55 8.25 8.44 2k7cA4 ILE 119 HA -0.11 0.12 0.72 -0.75 4.18 4.15 2k7cA4 ILE 119 HB -0.16 -0.05 -0.00 -0.04 1.89 1.63 2k7cA4 ILE 119 HG12 0.07 0.12 -0.00 -0.04 1.49 1.63 2k7cA4 ILE 119 HG13 -0.04 -0.03 -0.36 -0.04 1.21 0.74 2k7cA4 ILE 119 HG23 -0.52 0.02 -0.16 -0.04 0.93 0.22 2k7cA4 ILE 119 HD13 -0.30 0.01 -0.16 -0.04 0.88 0.39 2k7cA4 SER 120 H -0.06 0.08 0.22 -0.55 8.46 8.16 2k7cA4 SER 120 HA -0.00 0.23 0.85 -0.75 4.49 4.82 2k7cA4 SER 120 HB2 -0.03 -0.22 0.12 -0.04 3.95 3.78 2k7cA4 SER 120 HB3 -0.01 0.31 0.22 -0.04 3.93 4.41 2k7cA4 THR 121 H -0.00 0.30 0.07 -0.55 8.28 8.10 2k7cA4 THR 121 HA -0.01 0.08 0.31 -0.75 4.39 4.02 2k7cA4 THR 121 HB 0.00 0.07 0.10 -0.04 4.32 4.46 2k7cA4 THR 121 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 2k7cA4 SER 122 H -0.03 0.08 -0.46 -0.55 8.46 7.50 2k7cA4 SER 122 HA -0.04 0.13 0.44 -0.75 4.49 4.27 2k7cA4 SER 122 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 2k7cA4 SER 122 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 2k7cA4 GLU 123 H -0.07 0.08 -0.03 -0.55 8.60 8.03 2k7cA4 GLU 123 HA -0.13 0.13 0.52 -0.75 4.29 4.05 2k7cA4 GLU 123 HB2 -0.10 -0.32 0.30 -0.04 2.09 1.93 2k7cA4 GLU 123 HB3 -0.15 0.07 0.00 -0.04 1.99 1.87 2k7cA4 GLU 123 HG2 -0.05 -0.08 0.16 -0.04 2.34 2.32 2k7cA4 GLU 123 HG3 -0.01 0.17 0.14 -0.04 2.34 2.59 2k7cA4 LEU 124 H -0.12 0.75 -0.15 -0.55 8.37 8.31 2k7cA4 LEU 124 HA -0.27 0.05 0.40 -0.75 4.35 3.77 2k7cA4 LEU 124 HB2 -0.03 -0.06 -0.15 -0.04 1.64 1.36 2k7cA4 LEU 124 HB3 -0.03 0.06 -0.00 -0.04 1.64 1.63 2k7cA4 LEU 124 HG 0.03 -0.04 -0.15 -0.04 1.64 1.44 2k7cA4 LEU 124 HD13 0.29 -0.00 -0.10 -0.04 0.93 1.07 2k7cA4 LEU 124 HD23 0.07 0.01 -0.16 -0.04 0.89 0.76 2k7cA4 ARG 125 H -0.09 0.60 -0.25 -0.55 8.46 8.16 2k7cA4 ARG 125 HA -0.05 0.01 0.39 -0.75 4.34 3.94 2k7cA4 ARG 125 HB2 -0.04 0.11 0.18 -0.04 1.90 2.11 2k7cA4 ARG 125 HB3 -0.06 0.12 0.21 -0.04 1.80 2.04 2k7cA4 ARG 125 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 2k7cA4 ARG 125 HG3 -0.02 -0.02 -0.00 -0.04 1.67 1.58 2k7cA4 ARG 125 HD2 -0.05 0.07 -0.47 -0.04 3.22 2.73 2k7cA4 ARG 125 HD3 -0.03 -0.06 -0.27 -0.04 3.22 2.83 2k7cA4 GLU 126 H -0.16 0.42 -0.22 -0.55 8.60 8.10 2k7cA4 GLU 126 HA -0.06 0.05 0.44 -0.75 4.29 3.96 2k7cA4 GLU 126 HB2 -0.06 -0.00 0.12 -0.04 2.09 2.10 2k7cA4 GLU 126 HB3 -0.20 0.11 0.09 -0.04 1.99 1.94 2k7cA4 GLU 126 HG2 0.07 -0.01 -0.07 -0.04 2.34 2.29 2k7cA4 GLU 126 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 2k7cA4 ALA 127 H -0.47 0.25 -0.50 -0.55 8.40 7.13 2k7cA4 ALA 127 HA -0.47 0.04 0.48 -0.75 4.34 3.63 2k7cA4 ALA 127 HB3 -0.62 0.04 0.10 -0.04 1.41 0.89 2k7cA4 MET 128 H -0.09 0.89 0.06 -0.55 8.47 8.77 2k7cA4 MET 128 HA 0.06 0.07 0.44 -0.75 4.52 4.33 2k7cA4 MET 128 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 2k7cA4 MET 128 HB3 0.00 0.02 0.01 -0.04 2.03 2.02 2k7cA4 MET 128 HG2 0.02 -0.04 0.05 -0.04 2.63 2.62 2k7cA4 MET 128 HG3 0.03 0.02 0.07 -0.04 2.56 2.64 2k7cA4 MET 128 HE3 0.07 0.02 -0.04 -0.04 2.10 2.11 2k7cA4 ARG 129 H -0.03 0.37 -0.35 -0.55 8.46 7.90 2k7cA4 ARG 129 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 2k7cA4 ARG 129 HB2 -0.01 0.00 0.09 -0.04 1.90 1.94 2k7cA4 ARG 129 HB3 -0.01 0.07 0.08 -0.04 1.80 1.90 2k7cA4 ARG 129 HG2 0.01 0.03 -0.07 -0.04 1.67 1.60 2k7cA4 ARG 129 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 2k7cA4 ARG 129 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2k7cA4 ARG 129 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.16 2k7cA4 LYS 130 H 0.02 0.21 -0.47 -0.55 8.42 7.64 2k7cA4 LYS 130 HA 0.06 0.02 0.61 -0.75 4.32 4.26 2k7cA4 LYS 130 HB2 0.15 0.03 0.12 -0.04 1.87 2.13 2k7cA4 LYS 130 HB3 0.25 -0.00 0.22 -0.04 1.79 2.22 2k7cA4 LYS 130 HG2 0.17 -0.05 -0.15 -0.04 1.46 1.38 2k7cA4 LYS 130 HG3 0.09 -0.03 0.03 -0.04 1.46 1.51 2k7cA4 LYS 130 HD2 0.23 0.02 -0.02 -0.04 1.69 1.87 2k7cA4 LYS 130 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.63 2k7cA4 LYS 130 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 2k7cA4 LYS 130 HE3 0.05 -0.04 -0.00 -0.04 2.99 2.95 2k7cA4 LEU 131 H 0.11 0.89 0.16 -0.55 8.37 8.98 2k7cA4 LEU 131 HA 0.08 0.04 0.79 -0.75 4.35 4.51 2k7cA4 LEU 131 HB2 0.13 -0.07 0.05 -0.04 1.64 1.71 2k7cA4 LEU 131 HB3 0.21 -0.04 0.07 -0.04 1.64 1.84 2k7cA4 LEU 131 HG 0.12 0.15 0.00 -0.04 1.64 1.87 2k7cA4 LEU 131 HD13 0.08 -0.02 -0.36 -0.04 0.93 0.59 2k7cA4 LEU 131 HD23 0.32 -0.05 -0.14 -0.04 0.89 0.98 2k7cA4 LEU 132 H 0.04 0.11 0.14 -0.55 8.37 8.12 2k7cA4 LEU 132 HA 0.03 0.15 0.60 -0.75 4.35 4.38 2k7cA4 LEU 132 HB2 0.02 -0.20 0.15 -0.04 1.64 1.57 2k7cA4 LEU 132 HB3 0.03 0.18 -0.13 -0.04 1.64 1.68 2k7cA4 LEU 132 HG 0.04 -0.00 -0.14 -0.04 1.64 1.49 2k7cA4 LEU 132 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.62 2k7cA4 LEU 132 HD23 0.03 0.01 -0.11 -0.04 0.89 0.79 2k7cA4 GLY 133 H -0.01 0.25 0.12 -0.55 8.43 8.25 2k7cA4 GLY 133 HA2 -0.18 0.13 0.57 -0.51 4.01 4.02 2k7cA4 GLY 133 HA3 -0.13 0.07 0.37 -0.51 4.01 3.81 2k7cA4 HIS 134 H -0.70 0.20 0.16 -0.55 8.41 7.52 2k7cA4 HIS 134 HA 0.01 0.05 0.35 -0.75 4.63 4.29 2k7cA4 HIS 134 HB2 0.01 0.03 0.02 -0.04 3.26 3.28 2k7cA4 HIS 134 HB3 0.01 0.02 0.14 -0.04 3.20 3.32 2k7cA4 HIS 134 HD2 0.01 0.06 0.06 -0.04 6.97 7.05 2k7cA4 HIS 134 HE1 0.02 0.00 0.02 -0.04 7.75 7.75 2k7cA4 GLN 135 H 0.00 -0.09 -1.15 -0.55 8.47 6.69 2k7cA4 GLN 135 HA 0.03 0.14 0.90 -0.75 4.36 4.68 2k7cA4 GLN 135 HB2 0.01 -0.05 0.02 -0.04 2.15 2.09 2k7cA4 GLN 135 HB3 0.01 0.02 -0.05 -0.04 2.02 1.96 2k7cA4 GLN 135 HG2 0.04 0.12 -0.05 -0.04 2.40 2.46 2k7cA4 GLN 135 HG3 0.07 -0.08 -0.33 -0.04 2.39 2.00 2k7cA4 GLN 135 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 2k7cA4 GLN 135 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2k7cA4 VAL 136 H 0.02 0.22 0.17 -0.55 8.24 8.10 2k7cA4 VAL 136 HA 0.01 0.19 0.76 -0.75 4.13 4.34 2k7cA4 VAL 136 HB 0.03 0.07 -0.11 -0.04 2.12 2.06 2k7cA4 VAL 136 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 2k7cA4 VAL 136 HG23 0.07 0.02 0.05 -0.04 0.95 1.04 2k7cA4 GLY 137 H 0.04 0.22 0.05 -0.55 8.43 8.20 2k7cA4 GLY 137 HA2 -0.13 0.08 0.49 -0.51 4.01 3.94 2k7cA4 GLY 137 HA3 -0.05 0.11 0.42 -0.51 4.01 3.97 2k7cA4 HIS 138 H -0.37 0.26 0.15 -0.55 8.41 7.91 2k7cA4 HIS 138 HA 0.00 0.12 0.41 -0.75 4.63 4.41 2k7cA4 HIS 138 HB2 0.00 0.01 0.06 -0.04 3.26 3.30 2k7cA4 HIS 138 HB3 0.00 0.09 0.09 -0.04 3.20 3.34 2k7cA4 HIS 138 HD2 0.00 0.04 0.04 -0.04 6.97 7.01 2k7cA4 HIS 138 HE1 0.01 0.06 0.02 -0.04 7.75 7.79 2k7cA4 ARG 139 H -0.02 0.09 -0.27 -0.55 8.46 7.71 2k7cA4 ARG 139 HA 0.03 0.11 0.42 -0.75 4.34 4.14 2k7cA4 ARG 139 HB2 -0.02 0.01 -0.02 -0.04 1.90 1.83 2k7cA4 ARG 139 HB3 -0.00 0.06 0.04 -0.04 1.80 1.86 2k7cA4 ARG 139 HG2 -0.03 -0.10 0.05 -0.04 1.67 1.55 2k7cA4 ARG 139 HG3 -0.02 0.07 0.02 -0.04 1.67 1.69 2k7cA4 ARG 139 HD2 0.04 -0.05 -0.11 -0.04 3.22 3.07 2k7cA4 ARG 139 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 2k7cA4 ASP 140 H 0.01 0.19 -0.39 -0.55 8.40 7.66 2k7cA4 ASP 140 HA 0.00 0.09 0.50 -0.75 4.63 4.47 2k7cA4 ASP 140 HB2 -0.01 -0.06 0.03 -0.04 2.71 2.63 2k7cA4 ASP 140 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 2k7cA4 ILE 141 H 0.04 0.51 0.02 -0.55 8.25 8.27 2k7cA4 ILE 141 HA 0.02 0.08 0.44 -0.75 4.18 3.96 2k7cA4 ILE 141 HB 0.05 0.00 0.11 -0.04 1.89 2.01 2k7cA4 ILE 141 HG12 0.03 0.02 0.01 -0.04 1.49 1.50 2k7cA4 ILE 141 HG13 0.05 -0.15 -0.00 -0.04 1.21 1.06 2k7cA4 ILE 141 HG23 0.02 0.01 -0.21 -0.04 0.93 0.70 2k7cA4 ILE 141 HD13 0.03 0.01 -0.15 -0.04 0.88 0.73 2k7cA4 GLU 142 H 0.03 0.47 -0.21 -0.55 8.60 8.34 2k7cA4 GLU 142 HA 0.01 0.06 0.42 -0.75 4.29 4.03 2k7cA4 GLU 142 HB2 0.02 -0.02 0.06 -0.04 2.09 2.10 2k7cA4 GLU 142 HB3 0.03 0.18 0.17 -0.04 1.99 2.33 2k7cA4 GLU 142 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.22 2k7cA4 GLU 142 HG3 0.01 0.09 -0.25 -0.04 2.34 2.15 2k7cA4 GLU 143 H 0.01 0.38 -0.32 -0.55 8.60 8.13 2k7cA4 GLU 143 HA 0.01 0.01 0.37 -0.75 4.29 3.92 2k7cA4 GLU 143 HB2 0.00 0.06 0.18 -0.04 2.09 2.28 2k7cA4 GLU 143 HB3 0.00 0.13 0.23 -0.04 1.99 2.31 2k7cA4 GLU 143 HG2 0.00 -0.05 0.00 -0.04 2.34 2.25 2k7cA4 GLU 143 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 2k7cA4 ILE 144 H 0.01 0.52 -0.16 -0.55 8.25 8.07 2k7cA4 ILE 144 HA 0.00 0.03 0.42 -0.75 4.18 3.88 2k7cA4 ILE 144 HB 0.01 0.11 0.15 -0.04 1.89 2.12 2k7cA4 ILE 144 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 2k7cA4 ILE 144 HG13 -0.01 0.01 0.05 -0.04 1.21 1.21 2k7cA4 ILE 144 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.69 2k7cA4 ILE 144 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.78 2k7cA4 ILE 145 H 0.01 0.44 -0.31 -0.55 8.25 7.85 2k7cA4 ILE 145 HA 0.01 -0.00 0.49 -0.75 4.18 3.93 2k7cA4 ILE 145 HB 0.01 0.15 0.14 -0.04 1.89 2.14 2k7cA4 ILE 145 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 2k7cA4 ILE 145 HG13 -0.00 0.01 0.01 -0.04 1.21 1.18 2k7cA4 ILE 145 HG23 -0.00 -0.03 -0.00 -0.04 0.93 0.85 2k7cA4 ILE 145 HD13 -0.01 -0.05 -0.07 -0.04 0.88 0.71 2k7cA4 ARG 146 H 0.01 0.27 -0.63 -0.55 8.46 7.55 2k7cA4 ARG 146 HA 0.00 0.07 0.62 -0.75 4.34 4.28 2k7cA4 ARG 146 HB2 0.01 0.07 0.04 -0.04 1.90 1.97 2k7cA4 ARG 146 HB3 0.00 0.10 0.17 -0.04 1.80 2.04 2k7cA4 ARG 146 HG2 0.00 0.04 0.00 -0.04 1.67 1.67 2k7cA4 ARG 146 HG3 0.00 -0.06 0.01 -0.04 1.67 1.59 2k7cA4 ARG 146 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 2k7cA4 ARG 146 HD3 0.00 0.01 -0.11 -0.04 3.22 3.08 2k7cA4 ASP 147 H 0.01 0.43 -0.06 -0.55 8.40 8.23 2k7cA4 ASP 147 HA 0.00 -0.02 0.29 -0.75 4.63 4.15 2k7cA4 ASP 147 HB2 0.01 0.09 0.15 -0.04 2.71 2.91 2k7cA4 ASP 147 HB3 0.01 -0.02 -0.07 -0.04 2.70 2.58 2k7cA4 VAL 148 H 0.01 0.01 -1.51 -0.55 8.24 6.20 2k7cA4 VAL 148 HA 0.01 -0.14 0.35 -0.75 4.13 3.59 2k7cA4 VAL 148 HB 0.01 -0.03 0.03 -0.04 2.12 2.08 2k7cA4 VAL 148 HG13 0.00 0.02 0.07 -0.04 0.97 1.01 2k7cA4 VAL 148 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 2k7cA4 ASP 149 H 0.01 -0.02 0.06 -0.55 8.40 7.90 2k7cA4 ASP 149 HA 0.00 0.17 0.55 -0.75 4.63 4.60 2k7cA4 ASP 149 HB2 0.00 0.24 -0.22 -0.04 2.71 2.70 2k7cA4 ASP 149 HB3 0.01 -0.09 0.13 -0.04 2.70 2.70 2k7cA4 LEU 150 H 0.00 0.11 0.15 -0.55 8.37 8.09 2k7cA4 LEU 150 HA 0.00 0.04 0.37 -0.75 4.35 4.00 2k7cA4 LEU 150 HB2 0.01 0.13 -0.30 -0.04 1.64 1.43 2k7cA4 LEU 150 HB3 0.01 -0.39 0.27 -0.04 1.64 1.49 2k7cA4 LEU 150 HG 0.01 -0.00 0.02 -0.04 1.64 1.63 2k7cA4 LEU 150 HD13 0.01 0.00 0.09 -0.04 0.93 0.99 2k7cA4 LEU 150 HD23 0.01 0.01 0.04 -0.04 0.89 0.90 2k7cA4 ASN 151 H 0.00 -0.23 0.26 -0.55 8.53 8.02 2k7cA4 ASN 151 HA 0.00 0.23 0.55 -0.75 4.76 4.79 2k7cA4 ASN 151 HB2 0.00 0.04 0.15 -0.04 2.88 3.03 2k7cA4 ASN 151 HB3 0.00 0.02 -0.36 -0.04 2.79 2.41 2k7cA4 ASN 151 HD21 0.00 0.04 0.00 -0.04 7.03 7.04 2k7cA4 ASN 151 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.56 2k7cA4 GLY 152 H 0.01 -0.27 0.18 -0.55 8.43 7.81 2k7cA4 GLY 152 HA2 0.00 0.19 0.54 -0.51 4.01 4.24 2k7cA4 GLY 152 HA3 0.01 -0.11 0.47 -0.51 4.01 3.87 2k7cA4 ASP 153 H 0.01 0.04 0.16 -0.55 8.40 8.06 2k7cA4 ASP 153 HA 0.00 0.25 0.72 -0.75 4.63 4.85 2k7cA4 ASP 153 HB2 0.01 0.08 -0.07 -0.04 2.71 2.68 2k7cA4 ASP 153 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 2k7cA4 GLY 154 H 0.01 -0.13 -0.04 -0.55 8.43 7.73 2k7cA4 GLY 154 HA2 0.01 -0.05 0.36 -0.51 4.01 3.83 2k7cA4 GLY 154 HA3 0.01 0.13 0.34 -0.51 4.01 3.97 2k7cA4 ARG 155 H 0.02 0.17 0.14 -0.55 8.46 8.25 2k7cA4 ARG 155 HA 0.02 0.21 0.68 -0.75 4.34 4.49 2k7cA4 ARG 155 HB2 0.04 -0.02 -0.15 -0.04 1.90 1.73 2k7cA4 ARG 155 HB3 0.02 0.15 -0.20 -0.04 1.80 1.73 2k7cA4 ARG 155 HG2 0.02 -0.04 -0.23 -0.04 1.67 1.38 2k7cA4 ARG 155 HG3 0.03 -0.06 0.07 -0.04 1.67 1.66 2k7cA4 ARG 155 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.13 2k7cA4 ARG 155 HD3 0.04 -0.01 -0.18 -0.04 3.22 3.04 2k7cA4 VAL 156 H 0.06 0.80 0.21 -0.55 8.24 8.76 2k7cA4 VAL 156 HA 0.09 0.10 0.84 -0.75 4.13 4.40 2k7cA4 VAL 156 HB 0.10 0.06 -0.05 -0.04 2.12 2.19 2k7cA4 VAL 156 HG13 0.07 -0.04 -0.25 -0.04 0.97 0.70 2k7cA4 VAL 156 HG23 0.22 -0.01 -0.25 -0.04 0.95 0.87 2k7cA4 ASP 157 H 0.11 0.14 0.14 -0.55 8.40 8.24 2k7cA4 ASP 157 HA 0.34 0.25 0.82 -0.75 4.63 5.29 2k7cA4 ASP 157 HB2 0.06 -0.02 0.14 -0.04 2.71 2.86 2k7cA4 ASP 157 HB3 0.10 0.12 0.10 -0.04 2.70 2.99 2k7cA4 PHE 158 H -0.26 0.31 0.18 -0.55 8.34 8.02 2k7cA4 PHE 158 HA -0.28 0.12 0.35 -0.75 4.62 4.06 2k7cA4 PHE 158 HB2 -3.54 0.10 0.14 -0.04 3.15 -0.19 2k7cA4 PHE 158 HB3 -0.76 -0.07 0.19 -0.04 3.06 2.38 2k7cA4 PHE 158 HD2 -0.08 0.00 -0.01 -0.04 7.28 7.15 2k7cA4 PHE 158 HE2 0.17 0.03 -0.30 -0.04 7.38 7.24 2k7cA4 PHE 158 HZ 0.07 0.00 -0.09 -0.04 7.32 7.26 2k7cA4 GLU 159 H -0.13 0.15 -0.04 -0.55 8.60 8.04 2k7cA4 GLU 159 HA -0.45 0.08 0.37 -0.75 4.29 3.53 2k7cA4 GLU 159 HB2 -0.07 -0.06 0.10 -0.04 2.09 2.03 2k7cA4 GLU 159 HB3 -0.09 0.09 -0.04 -0.04 1.99 1.90 2k7cA4 GLU 159 HG2 -0.12 -0.02 0.06 -0.04 2.34 2.22 2k7cA4 GLU 159 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 2k7cA4 GLU 160 H -0.04 0.03 -0.31 -0.55 8.60 7.73 2k7cA4 GLU 160 HA -0.04 0.08 0.36 -0.75 4.29 3.93 2k7cA4 GLU 160 HB2 0.02 -0.07 0.11 -0.04 2.09 2.11 2k7cA4 GLU 160 HB3 0.07 0.05 0.06 -0.04 1.99 2.12 2k7cA4 GLU 160 HG2 0.03 0.01 0.00 -0.04 2.34 2.35 2k7cA4 GLU 160 HG3 0.01 0.05 -0.03 -0.04 2.34 2.32 2k7cA4 PHE 161 H 0.15 0.74 -0.17 -0.55 8.34 8.51 2k7cA4 PHE 161 HA 0.00 0.03 0.32 -0.75 4.62 4.23 2k7cA4 PHE 161 HB2 0.14 -0.06 -0.09 -0.04 3.15 3.10 2k7cA4 PHE 161 HB3 0.11 0.04 0.11 -0.04 3.06 3.28 2k7cA4 PHE 161 HD2 0.08 0.00 -0.08 -0.04 7.28 7.24 2k7cA4 PHE 161 HE2 0.25 0.00 -0.09 -0.04 7.38 7.50 2k7cA4 PHE 161 HZ 0.19 0.04 -0.09 -0.04 7.32 7.42 2k7cA4 VAL 162 H -0.21 1.05 -0.06 -0.55 8.24 8.47 2k7cA4 VAL 162 HA -0.61 0.02 0.47 -0.75 4.13 3.26 2k7cA4 VAL 162 HB -0.48 0.05 0.18 -0.04 2.12 1.82 2k7cA4 VAL 162 HG13 -0.23 -0.02 -0.11 -0.04 0.97 0.57 2k7cA4 VAL 162 HG23 -1.15 -0.03 -0.13 -0.04 0.95 -0.40 2k7cA4 ARG 163 H -0.22 0.99 0.14 -0.55 8.46 8.81 2k7cA4 ARG 163 HA -0.13 -0.01 0.29 -0.75 4.34 3.74 2k7cA4 ARG 163 HB2 -0.11 -0.07 0.06 -0.04 1.90 1.75 2k7cA4 ARG 163 HB3 -0.09 0.04 0.09 -0.04 1.80 1.80 2k7cA4 ARG 163 HG2 -0.06 0.05 -0.29 -0.04 1.67 1.32 2k7cA4 ARG 163 HG3 -0.07 0.00 -0.02 -0.04 1.67 1.55 2k7cA4 ARG 163 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.05 2k7cA4 ARG 163 HD3 -0.05 -0.04 -0.06 -0.04 3.22 3.03 2k7cA4 MET 164 H -0.14 0.56 -0.58 -0.55 8.47 7.75 2k7cA4 MET 164 HA -0.07 -0.00 0.39 -0.75 4.52 4.08 2k7cA4 MET 164 HB2 -0.03 -0.10 0.04 -0.04 2.15 2.02 2k7cA4 MET 164 HB3 -0.09 0.10 0.16 -0.04 2.03 2.16 2k7cA4 MET 164 HG2 -0.04 -0.04 0.04 -0.04 2.63 2.55 2k7cA4 MET 164 HG3 -0.00 -0.07 -0.05 -0.04 2.56 2.39 2k7cA4 MET 164 HE3 0.02 -0.03 -0.08 -0.04 2.10 1.97 2k7cA4 MET 165 H -0.27 0.30 -0.58 -0.55 8.47 7.37 2k7cA4 MET 165 HA -0.15 0.12 0.74 -0.75 4.52 4.47 2k7cA4 MET 165 HB2 -0.41 -0.04 0.32 -0.04 2.15 1.98 2k7cA4 MET 165 HB3 -0.22 -0.10 -0.03 -0.04 2.03 1.64 2k7cA4 MET 165 HG2 -0.24 -0.03 -0.04 -0.04 2.63 2.28 2k7cA4 MET 165 HG3 -0.49 0.15 -0.03 -0.04 2.56 2.15 2k7cA4 MET 165 HE3 0.02 0.00 -0.10 -0.04 2.10 1.98 2k7cA4 SER 166 H -0.20 0.69 0.22 -0.55 8.46 8.62 2k7cA4 SER 166 HA -0.08 -0.10 0.27 -0.75 4.49 3.83 2k7cA4 SER 166 HB2 -0.11 -0.14 0.04 -0.04 3.95 3.69 2k7cA4 SER 166 HB3 -0.12 0.02 -0.14 -0.04 3.93 3.66 2k7cA4 ARG 167 H -0.10 -0.04 -1.95 -0.55 8.46 5.81 2k7cA4 ARG 167 HA -0.06 -0.05 0.09 -0.75 4.34 3.57 2k7cA4 ARG 167 HB2 -0.07 0.21 -0.30 -0.04 1.90 1.70 2k7cA4 ARG 167 HB3 -0.05 -0.09 -0.01 -0.04 1.80 1.62 2k7cA4 ARG 167 HG2 -0.05 0.07 0.01 -0.04 1.67 1.65 2k7cA4 ARG 167 HG3 -0.04 -0.06 0.03 -0.04 1.67 1.55 2k7cA4 ARG 167 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.15 2k7cA4 ARG 167 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11