============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 13 1.000 12.309 43.857 8.289 -99.200 -91.000 PHE 16 1.000 0.633 48.350 2.220 -99.200 -91.000 HIS 40 0.900 20.807 53.190 28.371 -99.200 -91.000 HIS 44 0.900 24.300 54.308 30.264 -99.200 -91.000 HIS 48 0.900 15.199 48.600 38.574 -99.200 -91.000 HIS 49 0.900 12.335 53.068 37.386 -99.200 -91.000 HIS 51 0.900 16.331 44.110 32.233 -99.200 -91.000 TYR 65 0.840 -2.264 38.467 14.397 -99.200 -91.000 TYR 74 0.840 7.157 32.525 13.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dk1A1 PRO 101 HA -0.01 -0.02 0.21 -0.51 4.44 4.11 1dk1A1 PRO 101 HB2 -0.00 -0.04 -0.15 -0.04 2.28 2.05 1dk1A1 PRO 101 HB3 -0.01 0.01 0.02 -0.04 2.02 2.01 1dk1A1 PRO 101 HG2 0.00 -0.13 0.05 -0.04 2.03 1.91 1dk1A1 PRO 101 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 1dk1A1 PRO 101 HD2 0.00 0.04 0.05 -0.04 3.68 3.73 1dk1A1 PRO 101 HD3 -0.00 0.02 0.04 -0.04 3.65 3.66 1dk1A1 ILE 102 H -0.00 0.19 0.03 -0.55 8.25 7.92 1dk1A1 ILE 102 HA -0.00 0.05 0.38 -0.75 4.18 3.86 1dk1A1 ILE 102 HB -0.01 0.01 0.41 -0.04 1.89 2.25 1dk1A1 ILE 102 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.34 1dk1A1 ILE 102 HG13 -0.01 -0.08 -0.84 -0.04 1.21 0.23 1dk1A1 ILE 102 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1dk1A1 ILE 102 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.76 1dk1A1 THR 103 H -0.01 0.48 0.13 -0.55 8.28 8.34 1dk1A1 THR 103 HA -0.00 0.08 0.33 -0.75 4.39 4.04 1dk1A1 THR 103 HB 0.00 0.22 0.18 -0.04 4.32 4.67 1dk1A1 THR 103 HG23 0.00 -0.04 0.10 -0.04 1.22 1.23 1dk1A1 LYS 104 H -0.00 0.21 0.15 -0.55 8.42 8.23 1dk1A1 LYS 104 HA -0.00 0.02 0.47 -0.75 4.32 4.06 1dk1A1 LYS 104 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 1dk1A1 LYS 104 HB3 0.00 0.07 0.04 -0.04 1.79 1.86 1dk1A1 LYS 104 HG2 -0.00 0.08 0.05 -0.04 1.46 1.54 1dk1A1 LYS 104 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1dk1A1 LYS 104 HD2 -0.00 -0.15 0.12 -0.04 1.69 1.62 1dk1A1 LYS 104 HD3 -0.00 0.03 0.10 -0.04 1.68 1.77 1dk1A1 LYS 104 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1dk1A1 LYS 104 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 1dk1A1 GLU 105 H 0.00 0.12 -0.13 -0.55 8.60 8.05 1dk1A1 GLU 105 HA 0.00 0.10 0.35 -0.75 4.29 3.99 1dk1A1 GLU 105 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1dk1A1 GLU 105 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1dk1A1 GLU 105 HG2 0.00 0.04 0.14 -0.04 2.34 2.48 1dk1A1 GLU 105 HG3 0.00 0.02 0.09 -0.04 2.34 2.42 1dk1A1 GLU 106 H 0.00 0.02 -1.72 -0.55 8.60 6.35 1dk1A1 GLU 106 HA 0.01 0.13 0.60 -0.75 4.29 4.28 1dk1A1 GLU 106 HB2 0.00 0.20 -0.21 -0.04 2.09 2.04 1dk1A1 GLU 106 HB3 0.00 -0.07 -0.04 -0.04 1.99 1.84 1dk1A1 GLU 106 HG2 0.01 -0.01 -0.32 -0.04 2.34 1.98 1dk1A1 GLU 106 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 1dk1A1 LYS 107 H 0.00 0.75 0.15 -0.55 8.42 8.77 1dk1A1 LYS 107 HA -0.00 0.05 0.39 -0.75 4.32 4.00 1dk1A1 LYS 107 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1dk1A1 LYS 107 HB3 -0.00 -0.07 -0.01 -0.04 1.79 1.66 1dk1A1 LYS 107 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 1dk1A1 LYS 107 HG3 -0.01 0.01 0.06 -0.04 1.46 1.47 1dk1A1 LYS 107 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1dk1A1 LYS 107 HD3 -0.02 0.02 0.01 -0.04 1.68 1.66 1dk1A1 LYS 107 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1dk1A1 LYS 107 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1dk1A1 GLN 108 H 0.00 0.26 0.07 -0.55 8.47 8.25 1dk1A1 GLN 108 HA 0.00 0.09 0.57 -0.75 4.36 4.27 1dk1A1 GLN 108 HB2 0.00 -0.16 0.14 -0.04 2.15 2.09 1dk1A1 GLN 108 HB3 0.00 0.08 0.04 -0.04 2.02 2.11 1dk1A1 GLN 108 HG2 0.00 0.08 -0.04 -0.04 2.40 2.41 1dk1A1 GLN 108 HG3 -0.00 -0.01 0.07 -0.04 2.39 2.41 1dk1A1 GLN 108 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1dk1A1 GLN 108 HE22 0.00 0.06 -0.05 -0.04 7.69 7.66 1dk1A1 LYS 109 H 0.01 0.08 -0.27 -0.55 8.42 7.69 1dk1A1 LYS 109 HA 0.01 0.02 0.28 -0.75 4.32 3.88 1dk1A1 LYS 109 HB2 0.02 0.04 -0.02 -0.04 1.87 1.87 1dk1A1 LYS 109 HB3 0.02 -0.00 -0.11 -0.04 1.79 1.65 1dk1A1 LYS 109 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1dk1A1 LYS 109 HG3 0.01 -0.10 -0.10 -0.04 1.46 1.23 1dk1A1 LYS 109 HD2 0.01 0.38 -0.12 -0.04 1.69 1.92 1dk1A1 LYS 109 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1dk1A1 LYS 109 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1dk1A1 LYS 109 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1dk1A1 VAL 110 H 0.03 0.51 -0.23 -0.55 8.24 8.00 1dk1A1 VAL 110 HA 0.15 0.07 0.29 -0.75 4.13 3.89 1dk1A1 VAL 110 HB 0.06 -0.09 0.07 -0.04 2.12 2.12 1dk1A1 VAL 110 HG13 0.04 0.04 -0.03 -0.04 0.97 0.97 1dk1A1 VAL 110 HG23 0.01 0.01 0.11 -0.04 0.95 1.03 1dk1A1 GLN 112 HA -0.02 -0.15 0.30 -0.75 4.36 3.73 1dk1A1 GLN 112 HB2 0.00 0.10 -0.03 -0.04 2.15 2.18 1dk1A1 GLN 112 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 1dk1A1 GLN 112 HG2 -0.01 -0.09 0.08 -0.04 2.40 2.34 1dk1A1 GLN 112 HG3 -0.00 0.19 0.00 -0.04 2.39 2.54 1dk1A1 GLN 112 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1dk1A1 GLN 112 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 1dk1A1 GLU 113 H 0.06 0.58 -0.26 -0.55 8.60 8.43 1dk1A1 GLU 113 HA -0.09 0.11 0.90 -0.75 4.29 4.45 1dk1A1 GLU 113 HB2 -0.01 0.11 0.05 -0.04 2.09 2.20 1dk1A1 GLU 113 HB3 0.05 0.06 0.20 -0.04 1.99 2.26 1dk1A1 GLU 113 HG2 -0.38 -0.02 0.01 -0.04 2.34 1.91 1dk1A1 GLU 113 HG3 -0.13 -0.06 0.04 -0.04 2.34 2.15 1dk1A1 PHE 114 H 0.22 0.45 0.31 -0.55 8.34 8.76 1dk1A1 PHE 114 HA -0.03 0.24 0.76 -0.75 4.62 4.84 1dk1A1 PHE 114 HB2 -0.03 -0.03 0.02 -0.04 3.15 3.07 1dk1A1 PHE 114 HB3 -0.03 -0.16 -0.07 -0.04 3.06 2.76 1dk1A1 PHE 114 HD2 -0.02 0.07 0.05 -0.04 7.28 7.33 1dk1A1 PHE 114 HE2 -0.02 0.07 0.00 -0.04 7.38 7.39 1dk1A1 PHE 114 HZ -0.02 0.14 0.01 -0.04 7.32 7.41 1dk1A1 ALA 115 H 0.01 0.15 -0.28 -0.55 8.40 7.73 1dk1A1 ALA 115 HA -0.10 -0.17 0.32 -0.75 4.34 3.63 1dk1A1 ALA 115 HB3 -0.15 0.05 0.03 -0.04 1.41 1.30 1dk1A1 ARG 116 H -0.25 -0.03 0.23 -0.55 8.46 7.85 1dk1A1 ARG 116 HA 0.02 0.25 0.64 -0.75 4.34 4.50 1dk1A1 ARG 116 HB2 0.08 -0.12 0.14 -0.04 1.90 1.96 1dk1A1 ARG 116 HB3 0.20 0.02 0.15 -0.04 1.80 2.14 1dk1A1 ARG 116 HG2 0.07 0.07 0.09 -0.04 1.67 1.86 1dk1A1 ARG 116 HG3 0.03 0.08 0.06 -0.04 1.67 1.80 1dk1A1 ARG 116 HD2 0.08 0.05 0.11 -0.04 3.22 3.42 1dk1A1 ARG 116 HD3 0.08 -0.15 0.13 -0.04 3.22 3.23 1dk1A1 PHE 117 H -0.42 0.06 -0.13 -0.55 8.34 7.30 1dk1A1 PHE 117 HA 0.01 0.18 0.36 -0.75 4.62 4.42 1dk1A1 PHE 117 HB2 0.01 0.05 0.02 -0.04 3.15 3.18 1dk1A1 PHE 117 HB3 0.01 0.25 0.02 -0.04 3.06 3.30 1dk1A1 PHE 117 HD2 0.01 0.11 -0.46 -0.04 7.28 6.91 1dk1A1 PHE 117 HE2 0.02 0.05 -0.17 -0.04 7.38 7.24 1dk1A1 PHE 117 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1dk1A1 PRO 118 HA 0.01 0.09 0.33 -0.51 4.44 4.36 1dk1A1 PRO 118 HB2 0.07 0.04 0.23 -0.04 2.28 2.57 1dk1A1 PRO 118 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 1dk1A1 PRO 118 HG2 0.16 0.02 0.03 -0.04 2.03 2.20 1dk1A1 PRO 118 HG3 0.08 0.06 0.09 -0.04 2.03 2.22 1dk1A1 PRO 118 HD2 0.25 0.11 0.18 -0.04 3.68 4.18 1dk1A1 PRO 118 HD3 0.10 0.19 0.16 -0.04 3.65 4.05 1dk1A1 GLY 119 H -0.13 0.14 0.66 -0.55 8.43 8.55 1dk1A1 GLY 119 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 1dk1A1 GLY 119 HA3 0.13 0.08 0.48 -0.51 4.01 4.19 1dk1A1 ASP 120 H -0.52 0.47 0.44 -0.55 8.40 8.24 1dk1A1 ASP 120 HA -0.37 -0.01 0.51 -0.75 4.63 4.01 1dk1A1 ASP 120 HB2 -1.83 0.11 0.26 -0.04 2.71 1.22 1dk1A1 ASP 120 HB3 -0.49 -0.01 0.29 -0.04 2.70 2.45 1dk1A1 THR 121 H -0.06 -0.05 0.30 -0.55 8.28 7.92 1dk1A1 THR 121 HA -0.05 0.24 0.80 -0.75 4.39 4.63 1dk1A1 THR 121 HB -0.02 0.01 0.12 -0.04 4.32 4.39 1dk1A1 THR 121 HG23 -0.02 0.14 -0.24 -0.04 1.22 1.06 1dk1A1 GLY 122 H -0.03 -0.07 0.18 -0.55 8.43 7.97 1dk1A1 GLY 122 HA2 -0.01 0.25 0.75 -0.51 4.01 4.48 1dk1A1 GLY 122 HA3 0.00 0.12 0.34 -0.51 4.01 3.96 1dk1A1 SER 123 H -0.02 0.07 -0.01 -0.55 8.46 7.97 1dk1A1 SER 123 HA 0.05 0.28 0.47 -0.75 4.49 4.53 1dk1A1 SER 123 HB2 0.07 0.15 0.24 -0.04 3.95 4.37 1dk1A1 SER 123 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 1dk1A1 THR 124 H 0.02 0.28 -0.27 -0.55 8.28 7.76 1dk1A1 THR 124 HA 0.04 0.07 0.32 -0.75 4.39 4.07 1dk1A1 THR 124 HB 0.11 0.26 0.49 -0.04 4.32 5.13 1dk1A1 THR 124 HG23 0.16 0.00 -0.14 -0.04 1.22 1.21 1dk1A1 GLU 125 H 0.06 0.65 -0.19 -0.55 8.60 8.57 1dk1A1 GLU 125 HA 0.03 0.17 0.43 -0.75 4.29 4.17 1dk1A1 GLU 125 HB2 0.15 0.07 -0.01 -0.04 2.09 2.26 1dk1A1 GLU 125 HB3 0.11 0.16 0.11 -0.04 1.99 2.33 1dk1A1 GLU 125 HG2 0.06 -0.27 0.09 -0.04 2.34 2.17 1dk1A1 GLU 125 HG3 0.08 0.16 0.08 -0.04 2.34 2.62 1dk1A1 VAL 126 H 0.03 0.10 -0.25 -0.55 8.24 7.56 1dk1A1 VAL 126 HA -0.02 0.11 0.19 -0.75 4.13 3.65 1dk1A1 VAL 126 HB -0.02 -0.32 -0.21 -0.04 2.12 1.53 1dk1A1 VAL 126 HG13 -0.03 0.04 -0.41 -0.04 0.97 0.54 1dk1A1 VAL 126 HG23 0.01 0.07 -0.28 -0.04 0.95 0.71 1dk1A1 GLN 127 H -0.02 -0.15 -0.77 -0.55 8.47 6.99 1dk1A1 GLN 127 HA -0.04 0.08 0.21 -0.75 4.36 3.86 1dk1A1 GLN 127 HB2 -0.01 -0.32 -0.10 -0.04 2.15 1.68 1dk1A1 GLN 127 HB3 -0.01 0.17 -0.05 -0.04 2.02 2.09 1dk1A1 GLN 127 HG2 -0.03 0.05 -0.06 -0.04 2.40 2.31 1dk1A1 GLN 127 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.33 1dk1A1 GLN 127 HE21 -0.03 0.03 0.03 -0.04 6.97 6.96 1dk1A1 GLN 127 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1dk1A1 VAL 128 H -0.05 0.60 -0.29 -0.55 8.24 7.95 1dk1A1 VAL 128 HA -0.05 -0.00 0.50 -0.75 4.13 3.82 1dk1A1 VAL 128 HB -0.06 0.12 0.22 -0.04 2.12 2.35 1dk1A1 VAL 128 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 1dk1A1 VAL 128 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1dk1A1 ALA 129 H -0.25 0.75 0.03 -0.55 8.40 8.38 1dk1A1 ALA 129 HA -0.41 0.09 0.37 -0.75 4.34 3.64 1dk1A1 ALA 129 HB3 -0.92 0.01 0.09 -0.04 1.41 0.55 1dk1A1 LEU 130 H -0.16 0.47 0.03 -0.55 8.37 8.16 1dk1A1 LEU 130 HA -0.08 -0.02 0.38 -0.75 4.35 3.87 1dk1A1 LEU 130 HB2 -0.04 -0.07 0.14 -0.04 1.64 1.63 1dk1A1 LEU 130 HB3 -0.05 0.00 0.14 -0.04 1.64 1.69 1dk1A1 LEU 130 HG -0.06 0.23 -0.03 -0.04 1.64 1.74 1dk1A1 LEU 130 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.60 1dk1A1 LEU 130 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 1dk1A1 LEU 131 H -0.10 0.22 -1.22 -0.55 8.37 6.73 1dk1A1 LEU 131 HA -0.05 -0.00 0.59 -0.75 4.35 4.14 1dk1A1 LEU 131 HB2 -0.06 0.43 0.35 -0.04 1.64 2.32 1dk1A1 LEU 131 HB3 -0.05 0.01 0.12 -0.04 1.64 1.67 1dk1A1 LEU 131 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 1dk1A1 LEU 131 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1dk1A1 LEU 131 HD23 -0.04 -0.02 0.08 -0.04 0.89 0.88 1dk1A1 THR 132 H -0.10 0.71 0.24 -0.55 8.28 8.58 1dk1A1 THR 132 HA -0.05 0.01 0.56 -0.75 4.39 4.16 1dk1A1 THR 132 HB -0.11 0.09 0.12 -0.04 4.32 4.39 1dk1A1 THR 132 HG23 -0.04 -0.02 0.07 -0.04 1.22 1.19 1dk1A1 LEU 133 H -0.07 0.28 -0.43 -0.55 8.37 7.61 1dk1A1 LEU 133 HA -0.03 0.10 0.55 -0.75 4.35 4.22 1dk1A1 LEU 133 HB2 -0.04 0.03 0.02 -0.04 1.64 1.60 1dk1A1 LEU 133 HB3 -0.04 0.11 0.13 -0.04 1.64 1.80 1dk1A1 LEU 133 HG -0.02 -0.05 -0.28 -0.04 1.64 1.26 1dk1A1 LEU 133 HD13 -0.00 0.00 0.01 -0.04 0.93 0.89 1dk1A1 LEU 133 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 1dk1A1 ARG 134 H -0.04 0.44 -0.12 -0.55 8.46 8.19 1dk1A1 ARG 134 HA -0.02 0.08 0.72 -0.75 4.34 4.36 1dk1A1 ARG 134 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.86 1dk1A1 ARG 134 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 1dk1A1 ARG 134 HG2 -0.04 0.23 0.16 -0.04 1.67 1.99 1dk1A1 ARG 134 HG3 -0.04 0.11 -0.01 -0.04 1.67 1.70 1dk1A1 ARG 134 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1dk1A1 ARG 134 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1dk1A1 ILE 135 H -0.03 0.24 -0.42 -0.55 8.25 7.49 1dk1A1 ILE 135 HA -0.03 0.11 0.47 -0.75 4.18 3.99 1dk1A1 ILE 135 HB -0.03 0.27 0.24 -0.04 1.89 2.33 1dk1A1 ILE 135 HG12 -0.04 0.06 0.14 -0.04 1.49 1.62 1dk1A1 ILE 135 HG13 -0.03 -0.00 0.09 -0.04 1.21 1.23 1dk1A1 ILE 135 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1dk1A1 ILE 135 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.84 1dk1A1 ASN 136 H -0.01 0.35 -0.22 -0.55 8.53 8.10 1dk1A1 ASN 136 HA 0.01 0.08 0.55 -0.75 4.76 4.65 1dk1A1 ASN 136 HB2 0.00 0.07 0.20 -0.04 2.88 3.12 1dk1A1 ASN 136 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 1dk1A1 ASN 136 HD21 -0.01 0.04 0.06 -0.04 7.03 7.09 1dk1A1 ASN 136 HD22 -0.00 -0.06 0.08 -0.04 7.74 7.72 1dk1A1 ARG 137 H 0.00 0.50 -0.00 -0.55 8.46 8.41 1dk1A1 ARG 137 HA 0.02 -0.00 0.33 -0.75 4.34 3.94 1dk1A1 ARG 137 HB2 -0.00 0.34 0.27 -0.04 1.90 2.47 1dk1A1 ARG 137 HB3 -0.01 0.07 0.01 -0.04 1.80 1.83 1dk1A1 ARG 137 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.61 1dk1A1 ARG 137 HG3 0.01 -0.03 0.11 -0.04 1.67 1.72 1dk1A1 ARG 137 HD2 0.02 -0.03 0.08 -0.04 3.22 3.25 1dk1A1 ARG 137 HD3 0.00 0.08 0.08 -0.04 3.22 3.34 1dk1A1 LEU 138 H 0.01 0.08 -1.40 -0.55 8.37 6.52 1dk1A1 LEU 138 HA 0.06 0.06 0.93 -0.75 4.35 4.65 1dk1A1 LEU 138 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1dk1A1 LEU 138 HB3 -0.01 0.23 0.03 -0.04 1.64 1.85 1dk1A1 LEU 138 HG 0.06 -0.08 -0.08 -0.04 1.64 1.50 1dk1A1 LEU 138 HD13 -0.11 -0.04 0.03 -0.04 0.93 0.77 1dk1A1 LEU 138 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 1dk1A1 SER 139 H 0.03 0.35 0.13 -0.55 8.46 8.42 1dk1A1 SER 139 HA 0.07 0.02 0.53 -0.75 4.49 4.35 1dk1A1 SER 139 HB2 0.02 0.21 0.30 -0.04 3.95 4.44 1dk1A1 SER 139 HB3 0.03 -0.05 0.22 -0.04 3.93 4.09 1dk1A1 GLU 140 H 0.05 0.63 0.00 -0.55 8.60 8.74 1dk1A1 GLU 140 HA 0.04 0.02 0.29 -0.75 4.29 3.89 1dk1A1 GLU 140 HB2 0.06 0.06 -0.04 -0.04 2.09 2.12 1dk1A1 GLU 140 HB3 0.05 -0.02 -0.06 -0.04 1.99 1.92 1dk1A1 GLU 140 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 1dk1A1 GLU 140 HG3 0.03 -0.00 -0.01 -0.04 2.34 2.32 1dk1A1 HIS 141 H 0.16 0.14 -0.47 -0.55 8.41 7.70 1dk1A1 HIS 141 HA 0.10 -0.01 0.34 -0.75 4.63 4.31 1dk1A1 HIS 141 HB2 -0.00 0.09 0.17 -0.04 3.26 3.48 1dk1A1 HIS 141 HB3 0.01 0.13 0.22 -0.04 3.20 3.51 1dk1A1 HIS 141 HD2 -0.01 0.00 -0.09 -0.04 6.97 6.82 1dk1A1 HIS 141 HE1 -0.65 -0.02 -0.03 -0.04 7.75 7.01 1dk1A1 LEU 142 H 0.22 0.57 -0.07 -0.55 8.37 8.54 1dk1A1 LEU 142 HA 0.04 -0.04 0.29 -0.75 4.35 3.88 1dk1A1 LEU 142 HB2 0.10 0.24 0.10 -0.04 1.64 2.05 1dk1A1 LEU 142 HB3 0.09 -0.07 0.00 -0.04 1.64 1.62 1dk1A1 LEU 142 HG 0.21 0.15 0.10 -0.04 1.64 2.05 1dk1A1 LEU 142 HD13 0.21 -0.01 -0.00 -0.04 0.93 1.09 1dk1A1 LEU 142 HD23 0.18 -0.05 -0.06 -0.04 0.89 0.92 1dk1A1 LYS 143 H 0.04 0.35 -0.72 -0.55 8.42 7.54 1dk1A1 LYS 143 HA 0.00 -0.01 0.39 -0.75 4.32 3.94 1dk1A1 LYS 143 HB2 0.02 0.33 0.20 -0.04 1.87 2.38 1dk1A1 LYS 143 HB3 -0.00 -0.08 -0.00 -0.04 1.79 1.67 1dk1A1 LYS 143 HG2 0.03 0.11 -0.02 -0.04 1.46 1.53 1dk1A1 LYS 143 HG3 0.01 -0.06 -0.00 -0.04 1.46 1.37 1dk1A1 LYS 143 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1dk1A1 LYS 143 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1dk1A1 LYS 143 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 1dk1A1 LYS 143 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1dk1A1 VAL 144 H -0.01 0.34 0.12 -0.55 8.24 8.14 1dk1A1 VAL 144 HA -0.12 -0.02 0.39 -0.75 4.13 3.62 1dk1A1 VAL 144 HB -0.08 0.08 0.11 -0.04 2.12 2.19 1dk1A1 VAL 144 HG13 -0.47 -0.03 -0.04 -0.04 0.97 0.38 1dk1A1 VAL 144 HG23 -0.02 0.01 0.09 -0.04 0.95 0.98 1dk1A1 HIS 145 H 0.02 0.42 -0.59 -0.55 8.41 7.70 1dk1A1 HIS 145 HA -0.07 0.13 0.92 -0.75 4.63 4.85 1dk1A1 HIS 145 HB2 -0.28 -0.02 0.13 -0.04 3.26 3.05 1dk1A1 HIS 145 HB3 -0.07 -0.09 0.08 -0.04 3.20 3.08 1dk1A1 HIS 145 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.85 1dk1A1 HIS 145 HE1 -0.06 0.00 -0.03 -0.04 7.75 7.62 1dk1A1 LYS 146 H -0.02 0.25 -0.02 -0.55 8.42 8.07 1dk1A1 LYS 146 HA 0.02 0.24 0.55 -0.75 4.32 4.37 1dk1A1 LYS 146 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.82 1dk1A1 LYS 146 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.86 1dk1A1 LYS 146 HG2 -0.01 0.22 0.17 -0.04 1.46 1.80 1dk1A1 LYS 146 HG3 -0.03 0.04 0.11 -0.04 1.46 1.54 1dk1A1 LYS 146 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.61 1dk1A1 LYS 146 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.63 1dk1A1 LYS 146 HE2 -0.01 0.06 0.08 -0.04 2.99 3.08 1dk1A1 LYS 146 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1dk1A1 LYS 147 H 0.04 0.04 -0.42 -0.55 8.42 7.53 1dk1A1 LYS 147 HA 0.04 0.21 0.77 -0.75 4.32 4.58 1dk1A1 LYS 147 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 1dk1A1 LYS 147 HB3 0.04 0.01 0.06 -0.04 1.79 1.85 1dk1A1 LYS 147 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1dk1A1 LYS 147 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.30 1dk1A1 LYS 147 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1dk1A1 LYS 147 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1dk1A1 LYS 147 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1dk1A1 LYS 147 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1dk1A1 ASP 148 H 0.10 0.41 -0.23 -0.55 8.40 8.13 1dk1A1 ASP 148 HA 0.13 0.05 0.36 -0.75 4.63 4.41 1dk1A1 ASP 148 HB2 0.13 0.27 0.16 -0.04 2.71 3.23 1dk1A1 ASP 148 HB3 0.16 -0.09 0.01 -0.04 2.70 2.74 1dk1A1 HIS 149 H 0.13 0.23 -0.13 -0.55 8.41 8.10 1dk1A1 HIS 149 HA 0.05 0.06 0.35 -0.75 4.63 4.33 1dk1A1 HIS 149 HB2 0.03 0.05 -0.05 -0.04 3.26 3.25 1dk1A1 HIS 149 HB3 0.07 0.23 -0.25 -0.04 3.20 3.22 1dk1A1 HIS 149 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 1dk1A1 HIS 149 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1dk1A1 HIS 150 H 0.54 0.73 0.50 -0.55 8.41 9.63 1dk1A1 HIS 150 HA -0.03 0.03 0.39 -0.75 4.63 4.27 1dk1A1 HIS 150 HB2 0.17 0.17 0.24 -0.04 3.26 3.81 1dk1A1 HIS 150 HB3 0.07 -0.02 0.01 -0.04 3.20 3.21 1dk1A1 HIS 150 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 1dk1A1 HIS 150 HE1 0.08 0.00 0.03 -0.04 7.75 7.82 1dk1A1 SER 151 H 0.15 0.11 -0.45 -0.55 8.46 7.72 1dk1A1 SER 151 HA 0.03 0.07 0.40 -0.75 4.49 4.24 1dk1A1 SER 151 HB2 0.12 -0.01 -0.06 -0.04 3.95 3.96 1dk1A1 SER 151 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 1dk1A1 HIS 152 H 0.07 0.63 -0.34 -0.55 8.41 8.22 1dk1A1 HIS 152 HA -0.03 0.05 0.47 -0.75 4.63 4.36 1dk1A1 HIS 152 HB2 -0.03 -0.09 0.14 -0.04 3.26 3.23 1dk1A1 HIS 152 HB3 -0.16 0.09 0.07 -0.04 3.20 3.15 1dk1A1 HIS 152 HD2 -0.07 0.00 -0.11 -0.04 6.97 6.74 1dk1A1 HIS 152 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 1dk1A1 ARG 153 H -0.13 0.43 -0.25 -0.55 8.46 7.95 1dk1A1 ARG 153 HA -0.14 0.00 0.35 -0.75 4.34 3.80 1dk1A1 ARG 153 HB2 -0.14 0.03 0.15 -0.04 1.90 1.90 1dk1A1 ARG 153 HB3 -0.13 -0.05 0.03 -0.04 1.80 1.61 1dk1A1 ARG 153 HG2 -0.24 -0.06 0.06 -0.04 1.67 1.38 1dk1A1 ARG 153 HG3 -0.35 0.09 0.16 -0.04 1.67 1.53 1dk1A1 ARG 153 HD2 -0.44 0.06 0.11 -0.04 3.22 2.91 1dk1A1 ARG 153 HD3 -0.23 -0.04 0.04 -0.04 3.22 2.94 1dk1A1 GLY 154 H -0.08 0.21 -0.24 -0.55 8.43 7.78 1dk1A1 GLY 154 HA2 -0.07 0.03 0.41 -0.51 4.01 3.86 1dk1A1 GLY 154 HA3 -0.06 0.02 0.26 -0.51 4.01 3.71 1dk1A1 LEU 155 H -0.14 0.22 -0.23 -0.55 8.37 7.67 1dk1A1 LEU 155 HA -0.09 0.01 0.40 -0.75 4.35 3.91 1dk1A1 LEU 155 HB2 -0.10 -0.05 0.14 -0.04 1.64 1.59 1dk1A1 LEU 155 HB3 -0.47 0.13 0.17 -0.04 1.64 1.42 1dk1A1 LEU 155 HG -0.02 -0.06 0.00 -0.04 1.64 1.53 1dk1A1 LEU 155 HD13 -0.15 -0.00 -0.23 -0.04 0.93 0.50 1dk1A1 LEU 155 HD23 -0.03 -0.00 0.08 -0.04 0.89 0.89 1dk1A1 LEU 156 H -0.25 0.44 -0.41 -0.55 8.37 7.60 1dk1A1 LEU 156 HA -0.14 0.03 0.21 -0.75 4.35 3.70 1dk1A1 LEU 156 HB2 -0.16 0.24 0.15 -0.04 1.64 1.84 1dk1A1 LEU 156 HB3 -0.09 -0.10 0.11 -0.04 1.64 1.52 1dk1A1 LEU 156 HG -0.09 -0.05 -0.01 -0.04 1.64 1.45 1dk1A1 LEU 156 HD13 -0.60 0.08 -0.11 -0.04 0.93 0.26 1dk1A1 LEU 156 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.77 1dk1A1 VAL 159 HA -0.03 -0.09 0.33 -0.75 4.13 3.60 1dk1A1 VAL 159 HB -0.05 0.14 -0.97 -0.04 2.12 1.19 1dk1A1 VAL 159 HG13 -0.02 -0.04 -0.21 -0.04 0.97 0.66 1dk1A1 VAL 159 HG23 -0.04 0.05 0.00 -0.04 0.95 0.92 1dk1A1 GLY 160 H -0.04 0.66 0.72 -0.55 8.43 9.23 1dk1A1 GLY 160 HA2 -0.01 0.04 0.54 -0.51 4.01 4.06 1dk1A1 GLY 160 HA3 -0.02 0.06 0.38 -0.51 4.01 3.92 1dk1A1 GLN 161 H -0.03 0.26 -0.12 -0.55 8.47 8.04 1dk1A1 GLN 161 HA -0.01 0.02 0.36 -0.75 4.36 3.97 1dk1A1 GLN 161 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 1dk1A1 GLN 161 HB3 -0.03 0.07 0.03 -0.04 2.02 2.05 1dk1A1 GLN 161 HG2 -0.03 0.04 -0.04 -0.04 2.40 2.33 1dk1A1 GLN 161 HG3 -0.02 0.01 -0.20 -0.04 2.39 2.14 1dk1A1 GLN 161 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.88 1dk1A1 GLN 161 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 1dk1A1 ARG 162 H -0.02 0.22 -0.37 -0.55 8.46 7.74 1dk1A1 ARG 162 HA -0.01 -0.00 0.34 -0.75 4.34 3.92 1dk1A1 ARG 162 HB2 -0.02 0.03 0.07 -0.04 1.90 1.93 1dk1A1 ARG 162 HB3 -0.01 0.19 0.06 -0.04 1.80 2.00 1dk1A1 ARG 162 HG2 -0.02 -0.09 0.07 -0.04 1.67 1.59 1dk1A1 ARG 162 HG3 -0.03 0.05 -0.03 -0.04 1.67 1.61 1dk1A1 ARG 162 HD2 0.01 -0.04 -0.27 -0.04 3.22 2.88 1dk1A1 ARG 162 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 1dk1A1 ARG 163 H 0.00 0.47 -0.23 -0.55 8.46 8.14 1dk1A1 ARG 163 HA 0.04 0.04 0.52 -0.75 4.34 4.18 1dk1A1 ARG 163 HB2 0.01 0.09 0.13 -0.04 1.90 2.09 1dk1A1 ARG 163 HB3 0.01 0.07 0.13 -0.04 1.80 1.97 1dk1A1 ARG 163 HG2 0.02 -0.00 0.02 -0.04 1.67 1.66 1dk1A1 ARG 163 HG3 0.02 -0.04 -0.04 -0.04 1.67 1.57 1dk1A1 ARG 163 HD2 0.04 -0.02 0.03 -0.04 3.22 3.22 1dk1A1 ARG 163 HD3 0.05 -0.04 0.14 -0.04 3.22 3.34 1dk1A1 ARG 164 H 0.01 0.54 -0.12 -0.55 8.46 8.34 1dk1A1 ARG 164 HA 0.03 0.03 0.54 -0.75 4.34 4.19 1dk1A1 ARG 164 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 1dk1A1 ARG 164 HB3 0.01 -0.06 0.01 -0.04 1.80 1.72 1dk1A1 ARG 164 HG2 0.01 -0.03 0.01 -0.04 1.67 1.61 1dk1A1 ARG 164 HG3 0.00 0.14 -0.00 -0.04 1.67 1.77 1dk1A1 ARG 164 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1dk1A1 ARG 164 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1dk1A1 LEU 165 H 0.03 0.56 -0.09 -0.55 8.37 8.32 1dk1A1 LEU 165 HA 0.09 0.01 0.48 -0.75 4.35 4.17 1dk1A1 LEU 165 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1dk1A1 LEU 165 HB3 0.07 -0.06 0.01 -0.04 1.64 1.61 1dk1A1 LEU 165 HG 0.00 0.23 0.02 -0.04 1.64 1.86 1dk1A1 LEU 165 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1dk1A1 LEU 165 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1dk1A1 LEU 166 H 0.07 0.51 -0.10 -0.55 8.37 8.30 1dk1A1 LEU 166 HA 0.17 0.01 0.28 -0.75 4.35 4.05 1dk1A1 LEU 166 HB2 0.10 0.13 0.19 -0.04 1.64 2.02 1dk1A1 LEU 166 HB3 0.22 -0.01 -0.07 -0.04 1.64 1.74 1dk1A1 LEU 166 HG 0.22 0.00 -0.02 -0.04 1.64 1.80 1dk1A1 LEU 166 HD13 0.07 0.01 -0.03 -0.04 0.93 0.93 1dk1A1 LEU 166 HD23 0.06 0.03 -0.07 -0.04 0.89 0.87 1dk1A1 ARG 167 H 0.05 0.53 -0.27 -0.55 8.46 8.22 1dk1A1 ARG 167 HA -0.11 0.02 0.38 -0.75 4.34 3.88 1dk1A1 ARG 167 HB2 0.00 0.15 0.15 -0.04 1.90 2.16 1dk1A1 ARG 167 HB3 0.02 0.05 0.06 -0.04 1.80 1.89 1dk1A1 ARG 167 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.56 1dk1A1 ARG 167 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 1dk1A1 ARG 167 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1dk1A1 ARG 167 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1dk1A1 TYR 168 H 0.14 0.47 -0.31 -0.55 8.29 8.04 1dk1A1 TYR 168 HA -0.02 -0.02 0.48 -0.75 4.56 4.26 1dk1A1 TYR 168 HB2 -0.01 -0.02 0.16 -0.04 3.06 3.16 1dk1A1 TYR 168 HB3 0.00 0.25 0.31 -0.04 2.98 3.50 1dk1A1 TYR 168 HD2 0.01 0.02 0.00 -0.04 7.15 7.14 1dk1A1 TYR 168 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1dk1A1 LEU 169 H 0.09 0.68 -0.02 -0.55 8.37 8.58 1dk1A1 LEU 169 HA -0.36 -0.05 0.38 -0.75 4.35 3.56 1dk1A1 LEU 169 HB2 0.13 -0.07 0.01 -0.04 1.64 1.67 1dk1A1 LEU 169 HB3 0.13 0.13 -0.02 -0.04 1.64 1.83 1dk1A1 LEU 169 HG 0.08 0.03 -0.06 -0.04 1.64 1.65 1dk1A1 LEU 169 HD13 0.04 -0.04 0.01 -0.04 0.93 0.89 1dk1A1 LEU 169 HD23 0.12 0.01 -0.17 -0.04 0.89 0.81 1dk1A1 GLN 170 H -0.17 0.31 -0.82 -0.55 8.47 7.25 1dk1A1 GLN 170 HA -0.23 0.06 0.51 -0.75 4.36 3.94 1dk1A1 GLN 170 HB2 -0.71 0.15 0.04 -0.04 2.15 1.59 1dk1A1 GLN 170 HB3 -0.31 0.12 0.09 -0.04 2.02 1.88 1dk1A1 GLN 170 HG2 -0.34 -0.03 -0.03 -0.04 2.40 1.96 1dk1A1 GLN 170 HG3 -1.01 -0.03 0.03 -0.04 2.39 1.33 1dk1A1 GLN 170 HE21 -0.23 -0.04 -0.04 -0.04 6.97 6.62 1dk1A1 GLN 170 HE22 -1.45 0.01 -0.05 -0.04 7.69 6.16 1dk1A1 ARG 171 H -0.20 0.38 -0.08 -0.55 8.46 8.00 1dk1A1 ARG 171 HA -0.11 0.09 0.60 -0.75 4.34 4.17 1dk1A1 ARG 171 HB2 -0.15 0.01 0.19 -0.04 1.90 1.90 1dk1A1 ARG 171 HB3 -0.08 -0.06 0.05 -0.04 1.80 1.67 1dk1A1 ARG 171 HG2 -0.08 -0.06 0.03 -0.04 1.67 1.52 1dk1A1 ARG 171 HG3 -0.10 0.37 0.20 -0.04 1.67 2.09 1dk1A1 ARG 171 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 1dk1A1 ARG 171 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1dk1A1 GLU 172 H -0.31 0.40 0.10 -0.55 8.60 8.24 1dk1A1 GLU 172 HA -0.11 0.08 0.50 -0.75 4.29 4.01 1dk1A1 GLU 172 HB2 -0.45 0.03 0.05 -0.04 2.09 1.68 1dk1A1 GLU 172 HB3 -0.14 -0.03 0.03 -0.04 1.99 1.81 1dk1A1 GLU 172 HG2 -0.36 0.06 0.08 -0.04 2.34 2.08 1dk1A1 GLU 172 HG3 -0.17 -0.04 0.02 -0.04 2.34 2.11 1dk1A1 ASP 173 H -0.12 0.25 -0.53 -0.55 8.40 7.45 1dk1A1 ASP 173 HA -0.03 0.14 0.65 -0.75 4.63 4.64 1dk1A1 ASP 173 HB2 -0.03 0.01 -0.33 -0.04 2.71 2.31 1dk1A1 ASP 173 HB3 -0.01 0.04 0.13 -0.04 2.70 2.83 1dk1A1 PRO 174 HA 0.06 0.10 0.42 -0.51 4.44 4.51 1dk1A1 PRO 174 HB2 0.02 -0.10 0.11 -0.04 2.28 2.27 1dk1A1 PRO 174 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 1dk1A1 PRO 174 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.02 1dk1A1 PRO 174 HG3 -0.05 0.35 0.12 -0.04 2.03 2.42 1dk1A1 PRO 174 HD2 -0.01 0.03 0.04 -0.04 3.68 3.69 1dk1A1 PRO 174 HD3 -0.05 0.27 -0.35 -0.04 3.65 3.48 1dk1A1 GLU 175 H 0.03 0.12 -0.12 -0.55 8.60 8.08 1dk1A1 GLU 175 HA 0.04 0.02 0.37 -0.75 4.29 3.97 1dk1A1 GLU 175 HB2 0.02 0.05 0.00 -0.04 2.09 2.12 1dk1A1 GLU 175 HB3 0.02 0.00 0.11 -0.04 1.99 2.08 1dk1A1 GLU 175 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 1dk1A1 GLU 175 HG3 0.03 -0.30 0.02 -0.04 2.34 2.05 1dk1A1 ARG 176 H 0.04 0.08 -0.14 -0.55 8.46 7.88 1dk1A1 ARG 176 HA 0.04 0.02 0.36 -0.75 4.34 4.00 1dk1A1 ARG 176 HB2 0.05 0.13 0.13 -0.04 1.90 2.16 1dk1A1 ARG 176 HB3 0.06 -0.02 0.06 -0.04 1.80 1.86 1dk1A1 ARG 176 HG2 0.04 0.02 0.07 -0.04 1.67 1.76 1dk1A1 ARG 176 HG3 0.03 -0.08 0.05 -0.04 1.67 1.64 1dk1A1 ARG 176 HD2 0.04 -0.03 0.04 -0.04 3.22 3.24 1dk1A1 ARG 176 HD3 0.03 -0.00 0.05 -0.04 3.22 3.26 1dk1A1 TYR 177 H 0.15 0.38 -0.40 -0.55 8.29 7.87 1dk1A1 TYR 177 HA 0.01 -0.02 0.38 -0.75 4.56 4.17 1dk1A1 TYR 177 HB2 -0.02 0.08 -0.12 -0.04 3.06 2.97 1dk1A1 TYR 177 HB3 -0.01 0.13 0.18 -0.04 2.98 3.25 1dk1A1 TYR 177 HD2 -0.00 0.00 -0.10 -0.04 7.15 7.01 1dk1A1 TYR 177 HE2 0.00 -0.05 -0.08 -0.04 6.85 6.68 1dk1A1 ARG 178 H 0.07 0.47 0.01 -0.55 8.46 8.46 1dk1A1 ARG 178 HA -0.22 -0.01 0.33 -0.75 4.34 3.68 1dk1A1 ARG 178 HB2 0.02 0.19 0.17 -0.04 1.90 2.23 1dk1A1 ARG 178 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.78 1dk1A1 ARG 178 HG2 0.04 -0.05 0.03 -0.04 1.67 1.64 1dk1A1 ARG 178 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 1dk1A1 ARG 178 HD2 0.17 -0.06 -0.01 -0.04 3.22 3.27 1dk1A1 ARG 178 HD3 0.30 -0.02 -0.01 -0.04 3.22 3.45 1dk1A1 LEU 180 HA 0.11 -0.08 0.37 -0.75 4.35 4.00 1dk1A1 LEU 180 HB2 0.06 -0.04 0.14 -0.04 1.64 1.75 1dk1A1 LEU 180 HB3 -0.03 0.05 0.08 -0.04 1.64 1.70 1dk1A1 LEU 180 HG -0.02 0.03 -0.34 -0.04 1.64 1.27 1dk1A1 LEU 180 HD13 0.09 -0.03 0.06 -0.04 0.93 1.00 1dk1A1 LEU 180 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 1dk1A1 ILE 181 H -0.27 0.75 -0.50 -0.55 8.25 7.68 1dk1A1 ILE 181 HA -0.13 -0.04 0.32 -0.75 4.18 3.58 1dk1A1 ILE 181 HB -0.22 -0.23 0.18 -0.04 1.89 1.58 1dk1A1 ILE 181 HG12 -0.51 -0.15 0.00 -0.04 1.49 0.80 1dk1A1 ILE 181 HG13 -0.34 0.34 0.27 -0.04 1.21 1.44 1dk1A1 ILE 181 HG23 -0.86 0.07 0.03 -0.04 0.93 0.13 1dk1A1 ILE 181 HD13 -0.11 -0.06 -0.24 -0.04 0.88 0.43 1dk1A1 GLU 182 H -0.04 0.20 -0.76 -0.55 8.60 7.46 1dk1A1 GLU 182 HA -0.02 0.04 0.81 -0.75 4.29 4.37 1dk1A1 GLU 182 HB2 -0.03 0.11 0.03 -0.04 2.09 2.16 1dk1A1 GLU 182 HB3 -0.01 0.08 -0.06 -0.04 1.99 1.97 1dk1A1 GLU 182 HG2 -0.00 -0.30 0.15 -0.04 2.34 2.15 1dk1A1 GLU 182 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 1dk1A1 LYS 183 H 0.02 0.13 0.10 -0.55 8.42 8.11 1dk1A1 LYS 183 HA 0.05 -0.02 0.33 -0.75 4.32 3.92 1dk1A1 LYS 183 HB2 0.26 0.34 0.07 -0.04 1.87 2.50 1dk1A1 LYS 183 HB3 0.13 -0.05 0.16 -0.04 1.79 1.99 1dk1A1 LYS 183 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.32 1dk1A1 LYS 183 HG3 0.01 -0.11 -0.38 -0.04 1.46 0.95 1dk1A1 LYS 183 HD2 -0.11 -0.03 -0.07 -0.04 1.69 1.44 1dk1A1 LYS 183 HD3 -0.02 0.09 -0.08 -0.04 1.68 1.62 1dk1A1 LYS 183 HE2 -0.51 -0.01 -0.01 -0.04 2.99 2.42 1dk1A1 LYS 183 HE3 -0.25 -0.05 -0.01 -0.04 2.99 2.64 1dk1A1 LEU 184 H 0.03 -0.23 -1.06 -0.55 8.37 6.57 1dk1A1 LEU 184 HA 0.03 0.04 0.53 -0.75 4.35 4.20 1dk1A1 LEU 184 HB2 -0.01 0.06 -0.15 -0.04 1.64 1.50 1dk1A1 LEU 184 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.45 1dk1A1 LEU 184 HG 0.12 0.11 -0.63 -0.04 1.64 1.19 1dk1A1 LEU 184 HD13 -0.19 0.04 -0.08 -0.04 0.93 0.67 1dk1A1 LEU 184 HD23 -0.09 -0.05 0.03 -0.04 0.89 0.74 1dk1A1 GLY 185 H -0.01 0.21 -0.24 -0.55 8.43 7.84 1dk1A1 GLY 185 HA2 -0.02 0.14 0.56 -0.51 4.01 4.18 1dk1A1 GLY 185 HA3 -0.01 0.02 0.48 -0.51 4.01 3.99 1dk1A1 ILE 186 H -0.03 0.17 0.13 -0.55 8.25 7.97 1dk1A1 ILE 186 HA -0.00 0.23 0.59 -0.75 4.18 4.24 1dk1A1 ILE 186 HB 0.03 -0.01 0.06 -0.04 1.89 1.93 1dk1A1 ILE 186 HG12 -0.05 0.07 0.17 -0.04 1.49 1.63 1dk1A1 ILE 186 HG13 0.01 -0.03 0.08 -0.04 1.21 1.23 1dk1A1 ILE 186 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1dk1A1 ILE 186 HD13 0.00 0.00 0.02 -0.04 0.88 0.86