============================================================================= 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. TRP 11 1.040 84.039 54.453 -17.444 -99.200 -91.000 TRP6 11 1.020 83.680 54.299 -15.114 -99.200 -91.000 PHE 31 1.000 94.143 41.702 -3.181 -99.200 -91.000 HIS 38 0.900 90.051 40.518 6.069 -99.200 -91.000 TYR 39 0.840 86.466 40.495 2.569 -99.200 -91.000 HIS 57 0.900 69.048 32.628 29.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o8gJ1 LYS 12 HA -0.00 -0.10 0.22 -0.75 4.32 3.68 2o8gJ1 LYS 12 HB2 -0.00 0.06 -0.04 -0.04 1.87 1.85 2o8gJ1 LYS 12 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.76 2o8gJ1 LYS 12 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 2o8gJ1 LYS 12 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.48 2o8gJ1 LYS 12 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2o8gJ1 LYS 12 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2o8gJ1 LYS 12 HE2 -0.00 0.08 -0.12 -0.04 2.99 2.91 2o8gJ1 LYS 12 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2o8gJ1 GLY 13 H -0.00 0.05 0.08 -0.55 8.43 8.02 2o8gJ1 GLY 13 HA2 -0.00 0.05 0.43 -0.51 4.01 3.97 2o8gJ1 GLY 13 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.81 2o8gJ1 ILE 14 H -0.00 0.08 0.15 -0.55 8.25 7.94 2o8gJ1 ILE 14 HA -0.00 0.29 0.90 -0.75 4.18 4.62 2o8gJ1 ILE 14 HB -0.00 -0.02 0.17 -0.04 1.89 1.99 2o8gJ1 ILE 14 HG12 -0.00 0.01 0.06 -0.04 1.49 1.51 2o8gJ1 ILE 14 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.03 2o8gJ1 ILE 14 HG23 -0.00 0.04 -0.10 -0.04 0.93 0.83 2o8gJ1 ILE 14 HD13 -0.00 0.00 0.01 -0.04 0.88 0.84 2o8gJ1 LEU 15 H -0.00 0.08 -0.07 -0.55 8.37 7.83 2o8gJ1 LEU 15 HA -0.00 0.11 0.79 -0.75 4.35 4.50 2o8gJ1 LEU 15 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 2o8gJ1 LEU 15 HB3 -0.00 0.04 0.15 -0.04 1.64 1.79 2o8gJ1 LEU 15 HG -0.00 -0.16 -0.20 -0.04 1.64 1.24 2o8gJ1 LEU 15 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 2o8gJ1 LEU 15 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.87 2o8gJ1 LYS 16 H -0.00 0.23 0.15 -0.55 8.42 8.25 2o8gJ1 LYS 16 HA -0.00 0.11 0.28 -0.75 4.32 3.95 2o8gJ1 LYS 16 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.87 2o8gJ1 LYS 16 HB3 -0.00 0.02 0.05 -0.04 1.79 1.81 2o8gJ1 LYS 16 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2o8gJ1 LYS 16 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.42 2o8gJ1 LYS 16 HD2 -0.01 0.04 0.07 -0.04 1.69 1.76 2o8gJ1 LYS 16 HD3 -0.01 -0.05 0.13 -0.04 1.68 1.71 2o8gJ1 LYS 16 HE2 -0.01 -0.02 0.23 -0.04 2.99 3.15 2o8gJ1 LYS 16 HE3 -0.01 -0.00 0.46 -0.04 2.99 3.41 2o8gJ1 ASN 17 H -0.00 -0.03 -0.33 -0.55 8.53 7.62 2o8gJ1 ASN 17 HA -0.00 0.30 0.74 -0.75 4.76 5.04 2o8gJ1 ASN 17 HB2 -0.00 0.03 0.02 -0.04 2.88 2.89 2o8gJ1 ASN 17 HB3 -0.00 0.04 -0.19 -0.04 2.79 2.60 2o8gJ1 ASN 17 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 2o8gJ1 ASN 17 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 2o8gJ1 LYS 44 HA -0.03 -0.05 0.19 -0.75 4.32 3.67 2o8gJ1 LYS 44 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.80 2o8gJ1 LYS 44 HB3 -0.02 -0.00 0.05 -0.04 1.79 1.77 2o8gJ1 LYS 44 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.38 2o8gJ1 LYS 44 HG3 -0.04 -0.01 -0.26 -0.04 1.46 1.12 2o8gJ1 LYS 44 HD2 -0.04 -0.01 -0.09 -0.04 1.69 1.51 2o8gJ1 LYS 44 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.55 2o8gJ1 LYS 44 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2o8gJ1 LYS 44 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2o8gJ1 SER 45 H -0.05 0.14 0.10 -0.55 8.46 8.11 2o8gJ1 SER 45 HA -0.06 0.17 0.79 -0.75 4.49 4.63 2o8gJ1 SER 45 HB2 -0.04 -0.03 -0.03 -0.04 3.95 3.81 2o8gJ1 SER 45 HB3 -0.06 -0.02 -0.08 -0.04 3.93 3.74 2o8gJ1 GLN 46 H -0.11 0.15 0.17 -0.55 8.47 8.14 2o8gJ1 GLN 46 HA -0.19 0.08 0.68 -0.75 4.36 4.17 2o8gJ1 GLN 46 HB2 -0.17 0.03 0.10 -0.04 2.15 2.08 2o8gJ1 GLN 46 HB3 -0.22 -0.01 0.12 -0.04 2.02 1.87 2o8gJ1 GLN 46 HG2 -0.40 0.01 0.07 -0.04 2.40 2.04 2o8gJ1 GLN 46 HG3 -0.29 -0.00 0.00 -0.04 2.39 2.06 2o8gJ1 GLN 46 HE21 -3.47 -0.08 -0.23 -0.04 6.97 3.15 2o8gJ1 GLN 46 HE22 -1.21 0.07 -0.09 -0.04 7.69 6.41 2o8gJ1 LYS 47 H -0.30 0.22 0.23 -0.55 8.42 8.01 2o8gJ1 LYS 47 HA -0.34 0.16 0.81 -0.75 4.32 4.20 2o8gJ1 LYS 47 HB2 -0.11 0.01 -0.02 -0.04 1.87 1.71 2o8gJ1 LYS 47 HB3 -0.06 0.01 0.02 -0.04 1.79 1.71 2o8gJ1 LYS 47 HG2 -0.10 0.09 -0.54 -0.04 1.46 0.86 2o8gJ1 LYS 47 HG3 -0.05 -0.00 -0.11 -0.04 1.46 1.26 2o8gJ1 LYS 47 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2o8gJ1 LYS 47 HD3 -0.03 -0.05 0.11 -0.04 1.68 1.67 2o8gJ1 LYS 47 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2o8gJ1 LYS 47 HE3 -0.04 0.09 -0.02 -0.04 2.99 2.98 2o8gJ1 TRP 48 H 0.02 0.18 0.15 -0.55 7.97 7.77 2o8gJ1 TRP 48 HA -0.00 0.18 0.90 -0.75 4.62 4.95 2o8gJ1 TRP 48 HB2 -0.00 -0.01 0.07 -0.04 3.23 3.25 2o8gJ1 TRP 48 HB3 -0.00 0.02 -0.07 -0.04 3.23 3.14 2o8gJ1 TRP 48 HD1 -0.00 0.01 -0.00 -0.04 7.22 7.18 2o8gJ1 TRP 48 HE1 0.00 0.03 -0.05 -0.04 10.20 10.14 2o8gJ1 TRP 48 HE3 -0.00 -0.05 0.02 -0.04 7.59 7.52 2o8gJ1 TRP 48 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.36 2o8gJ1 TRP 48 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 2o8gJ1 TRP 48 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 2o8gJ1 ASP 49 H 0.25 0.23 0.11 -0.55 8.40 8.44 2o8gJ1 ASP 49 HA 0.08 0.13 0.69 -0.75 4.63 4.78 2o8gJ1 ASP 49 HB2 0.08 0.12 0.14 -0.04 2.71 3.00 2o8gJ1 ASP 49 HB3 0.10 0.00 0.24 -0.04 2.70 3.00 2o8gJ1 GLU 50 H 0.09 0.37 0.14 -0.55 8.60 8.65 2o8gJ1 GLU 50 HA 0.06 0.06 0.20 -0.75 4.29 3.87 2o8gJ1 GLU 50 HB2 0.05 -0.00 0.10 -0.04 2.09 2.20 2o8gJ1 GLU 50 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 2o8gJ1 GLU 50 HG2 0.11 0.14 0.09 -0.04 2.34 2.65 2o8gJ1 GLU 50 HG3 0.06 0.04 0.05 -0.04 2.34 2.45 2o8gJ1 MET 51 H 0.04 0.09 -0.16 -0.55 8.47 7.89 2o8gJ1 MET 51 HA 0.01 0.14 0.55 -0.75 4.52 4.47 2o8gJ1 MET 51 HB2 0.02 -0.04 0.09 -0.04 2.15 2.19 2o8gJ1 MET 51 HB3 0.02 0.06 -0.07 -0.04 2.03 2.00 2o8gJ1 MET 51 HG2 0.01 0.03 0.01 -0.04 2.63 2.64 2o8gJ1 MET 51 HG3 0.01 0.04 0.05 -0.04 2.56 2.62 2o8gJ1 MET 51 HE3 0.02 -0.00 0.00 -0.04 2.10 2.07 2o8gJ1 ASN 52 H 0.04 0.11 -0.19 -0.55 8.53 7.93 2o8gJ1 ASN 52 HA 0.02 0.10 0.54 -0.75 4.76 4.66 2o8gJ1 ASN 52 HB2 0.04 -0.01 0.09 -0.04 2.88 2.95 2o8gJ1 ASN 52 HB3 0.06 0.09 0.16 -0.04 2.79 3.05 2o8gJ1 ASN 52 HD21 0.03 0.02 -0.02 -0.04 7.03 7.01 2o8gJ1 ASN 52 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 2o8gJ1 ILE 53 H 0.03 0.36 -0.14 -0.55 8.25 7.94 2o8gJ1 ILE 53 HA -0.02 0.05 0.48 -0.75 4.18 3.93 2o8gJ1 ILE 53 HB -0.03 0.12 0.04 -0.04 1.89 1.98 2o8gJ1 ILE 53 HG12 0.05 0.25 -0.05 -0.04 1.49 1.70 2o8gJ1 ILE 53 HG13 -0.02 -0.05 -0.13 -0.04 1.21 0.96 2o8gJ1 ILE 53 HG23 -0.11 -0.00 -0.03 -0.04 0.93 0.75 2o8gJ1 ILE 53 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 2o8gJ1 LEU 54 H -0.00 0.28 -0.26 -0.55 8.37 7.84 2o8gJ1 LEU 54 HA -0.02 0.06 0.51 -0.75 4.35 4.15 2o8gJ1 LEU 54 HB2 -0.00 0.06 0.21 -0.04 1.64 1.86 2o8gJ1 LEU 54 HB3 -0.00 0.05 0.01 -0.04 1.64 1.66 2o8gJ1 LEU 54 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 2o8gJ1 LEU 54 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2o8gJ1 LEU 54 HD23 -0.01 0.00 0.02 -0.04 0.89 0.87 2o8gJ1 ALA 55 H 0.00 0.25 -0.25 -0.55 8.40 7.85 2o8gJ1 ALA 55 HA -0.00 0.03 0.36 -0.75 4.34 3.97 2o8gJ1 ALA 55 HB3 0.00 -0.02 0.11 -0.04 1.41 1.47 2o8gJ1 THR 56 H -0.01 0.18 -0.66 -0.55 8.28 7.24 2o8gJ1 THR 56 HA -0.01 0.18 0.67 -0.75 4.39 4.48 2o8gJ1 THR 56 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 2o8gJ1 THR 56 HG23 0.00 0.04 -0.09 -0.04 1.22 1.12 2o8gJ1 LEU 130 HA -0.01 -0.08 0.20 -0.75 4.35 3.70 2o8gJ1 SER 131 H -0.01 0.07 0.08 -0.55 8.46 8.05 2o8gJ1 SER 131 HA -0.01 0.19 0.49 -0.75 4.49 4.41 2o8gJ1 SER 131 HB2 -0.01 0.13 0.15 -0.04 3.95 4.19 2o8gJ1 SER 131 HB3 -0.01 -0.01 0.18 -0.04 3.93 4.04 2o8gJ1 PRO 132 HA -0.00 0.14 0.50 -0.51 4.44 4.57 2o8gJ1 PRO 132 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 2o8gJ1 PRO 132 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 2o8gJ1 PRO 132 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 2o8gJ1 PRO 132 HG3 -0.00 0.11 0.13 -0.04 2.03 2.23 2o8gJ1 PRO 132 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 2o8gJ1 PRO 132 HD3 -0.00 0.27 0.25 -0.04 3.65 4.12 2o8gJ1 GLU 133 H -0.00 0.09 -0.24 -0.55 8.60 7.90 2o8gJ1 GLU 133 HA 0.00 0.18 0.63 -0.75 4.29 4.35 2o8gJ1 GLU 133 HB2 -0.00 0.00 0.07 -0.04 2.09 2.13 2o8gJ1 GLU 133 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.95 2o8gJ1 GLU 133 HG2 -0.00 0.01 0.09 -0.04 2.34 2.40 2o8gJ1 GLU 133 HG3 -0.00 0.04 0.02 -0.04 2.34 2.35 2o8gJ1 GLU 134 H -0.01 0.11 -0.17 -0.55 8.60 7.98 2o8gJ1 GLU 134 HA -0.01 0.13 0.71 -0.75 4.29 4.36 2o8gJ1 GLU 134 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 2o8gJ1 GLU 134 HB3 -0.02 0.06 0.07 -0.04 1.99 2.05 2o8gJ1 GLU 134 HG2 -0.02 0.04 0.01 -0.04 2.34 2.34 2o8gJ1 GLU 134 HG3 -0.01 -0.06 -0.07 -0.04 2.34 2.16 2o8gJ1 ARG 135 H -0.00 0.43 -0.24 -0.55 8.46 8.09 2o8gJ1 ARG 135 HA 0.00 0.10 0.61 -0.75 4.34 4.29 2o8gJ1 ARG 135 HB2 0.00 0.08 -0.07 -0.04 1.90 1.87 2o8gJ1 ARG 135 HB3 0.00 0.08 0.00 -0.04 1.80 1.85 2o8gJ1 ARG 135 HG2 0.01 -0.03 -0.19 -0.04 1.67 1.42 2o8gJ1 ARG 135 HG3 0.01 -0.04 0.04 -0.04 1.67 1.63 2o8gJ1 ARG 135 HD2 0.00 0.10 -0.06 -0.04 3.22 3.22 2o8gJ1 ARG 135 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2o8gJ1 GLU 136 H 0.01 0.18 -0.32 -0.55 8.60 7.92 2o8gJ1 GLU 136 HA 0.01 0.10 0.57 -0.75 4.29 4.23 2o8gJ1 GLU 136 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 2o8gJ1 GLU 136 HB3 0.01 0.13 0.15 -0.04 1.99 2.24 2o8gJ1 GLU 136 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2o8gJ1 GLU 136 HG3 0.01 -0.01 -0.29 -0.04 2.34 2.01 2o8gJ1 LYS 137 H 0.01 0.29 -0.15 -0.55 8.42 8.02 2o8gJ1 LYS 137 HA 0.03 0.05 0.35 -0.75 4.32 3.99 2o8gJ1 LYS 137 HB2 -0.00 0.05 0.19 -0.04 1.87 2.07 2o8gJ1 LYS 137 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.76 2o8gJ1 LYS 137 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 2o8gJ1 LYS 137 HG3 -0.00 0.02 0.04 -0.04 1.46 1.47 2o8gJ1 LYS 137 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.62 2o8gJ1 LYS 137 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 2o8gJ1 LYS 137 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2o8gJ1 LYS 137 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2o8gJ1 LYS 138 H 0.02 0.30 -0.42 -0.55 8.42 7.76 2o8gJ1 LYS 138 HA 0.06 0.05 0.43 -0.75 4.32 4.10 2o8gJ1 LYS 138 HB2 0.01 0.20 0.17 -0.04 1.87 2.22 2o8gJ1 LYS 138 HB3 0.03 0.06 -0.03 -0.04 1.79 1.82 2o8gJ1 LYS 138 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 2o8gJ1 LYS 138 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 2o8gJ1 LYS 138 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2o8gJ1 LYS 138 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 2o8gJ1 LYS 138 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2o8gJ1 LYS 138 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2o8gJ1 ARG 139 H 0.04 0.37 -0.30 -0.55 8.46 8.02 2o8gJ1 ARG 139 HA 0.05 0.03 0.49 -0.75 4.34 4.16 2o8gJ1 ARG 139 HB2 0.03 0.27 0.24 -0.04 1.90 2.39 2o8gJ1 ARG 139 HB3 0.03 0.02 0.05 -0.04 1.80 1.86 2o8gJ1 ARG 139 HG2 0.02 -0.06 0.09 -0.04 1.67 1.69 2o8gJ1 ARG 139 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 2o8gJ1 ARG 139 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2o8gJ1 ARG 139 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 2o8gJ1 GLN 140 H 0.06 0.50 -0.17 -0.55 8.47 8.32 2o8gJ1 GLN 140 HA 0.02 0.03 0.44 -0.75 4.36 4.10 2o8gJ1 GLN 140 HB2 0.06 0.11 0.11 -0.04 2.15 2.39 2o8gJ1 GLN 140 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 2o8gJ1 GLN 140 HG2 0.03 0.13 0.03 -0.04 2.40 2.55 2o8gJ1 GLN 140 HG3 0.02 -0.04 -0.05 -0.04 2.39 2.29 2o8gJ1 GLN 140 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 2o8gJ1 GLN 140 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2o8gJ1 PHE 141 H 0.19 0.44 -0.19 -0.55 8.34 8.23 2o8gJ1 PHE 141 HA -0.01 0.03 0.52 -0.75 4.62 4.41 2o8gJ1 PHE 141 HB2 -0.01 0.03 0.13 -0.04 3.15 3.25 2o8gJ1 PHE 141 HB3 -0.00 0.13 0.19 -0.04 3.06 3.33 2o8gJ1 PHE 141 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 2o8gJ1 PHE 141 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 2o8gJ1 PHE 141 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2o8gJ1 GLU 142 H 0.14 0.49 -0.16 -0.55 8.60 8.52 2o8gJ1 GLU 142 HA -0.09 0.01 0.39 -0.75 4.29 3.84 2o8gJ1 GLU 142 HB2 0.08 0.18 0.24 -0.04 2.09 2.55 2o8gJ1 GLU 142 HB3 0.03 0.00 -0.00 -0.04 1.99 1.98 2o8gJ1 GLU 142 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 2o8gJ1 GLU 142 HG3 0.11 -0.04 0.06 -0.04 2.34 2.43 2o8gJ1 MET 143 H -0.01 0.49 -0.19 -0.55 8.47 8.21 2o8gJ1 MET 143 HA -0.02 0.04 0.52 -0.75 4.52 4.30 2o8gJ1 MET 143 HB2 -0.00 0.14 0.20 -0.04 2.15 2.45 2o8gJ1 MET 143 HB3 -0.02 -0.01 -0.03 -0.04 2.03 1.94 2o8gJ1 MET 143 HG2 -0.01 -0.03 0.03 -0.04 2.63 2.58 2o8gJ1 MET 143 HG3 -0.00 -0.03 0.04 -0.04 2.56 2.53 2o8gJ1 MET 143 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2o8gJ1 LYS 144 H -0.09 0.51 -0.14 -0.55 8.42 8.15 2o8gJ1 LYS 144 HA -0.07 0.01 0.47 -0.75 4.32 3.98 2o8gJ1 LYS 144 HB2 -0.10 0.25 0.29 -0.04 1.87 2.26 2o8gJ1 LYS 144 HB3 -0.24 0.02 0.03 -0.04 1.79 1.57 2o8gJ1 LYS 144 HG2 -0.09 -0.04 0.03 -0.04 1.46 1.32 2o8gJ1 LYS 144 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.41 2o8gJ1 LYS 144 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2o8gJ1 LYS 144 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2o8gJ1 LYS 144 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 2o8gJ1 LYS 144 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2o8gJ1 ARG 145 H -0.30 0.58 -0.15 -0.55 8.46 8.03 2o8gJ1 ARG 145 HA -0.27 0.01 0.46 -0.75 4.34 3.79 2o8gJ1 ARG 145 HB2 -0.68 0.04 0.10 -0.04 1.90 1.31 2o8gJ1 ARG 145 HB3 -0.23 0.10 0.13 -0.04 1.80 1.76 2o8gJ1 ARG 145 HG2 0.18 0.01 -0.12 -0.04 1.67 1.69 2o8gJ1 ARG 145 HG3 0.02 -0.05 0.07 -0.04 1.67 1.67 2o8gJ1 ARG 145 HD2 0.21 -0.03 -0.01 -0.04 3.22 3.35 2o8gJ1 ARG 145 HD3 -0.14 -0.01 -0.01 -0.04 3.22 3.03 2o8gJ1 LYS 146 H -0.06 0.43 -0.23 -0.55 8.42 8.01 2o8gJ1 LYS 146 HA 0.06 0.02 0.46 -0.75 4.32 4.11 2o8gJ1 LYS 146 HB2 -0.00 0.18 0.21 -0.04 1.87 2.21 2o8gJ1 LYS 146 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 2o8gJ1 LYS 146 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2o8gJ1 LYS 146 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 2o8gJ1 LYS 146 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2o8gJ1 LYS 146 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 2o8gJ1 LYS 146 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2o8gJ1 LYS 146 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2o8gJ1 LEU 147 H -0.03 0.47 -0.19 -0.55 8.37 8.07 2o8gJ1 LEU 147 HA -0.01 0.03 0.41 -0.75 4.35 4.02 2o8gJ1 LEU 147 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 2o8gJ1 LEU 147 HB3 -0.03 0.10 0.15 -0.04 1.64 1.82 2o8gJ1 LEU 147 HG -0.02 -0.01 -0.11 -0.04 1.64 1.46 2o8gJ1 LEU 147 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.89 2o8gJ1 LEU 147 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2o8gJ1 HIS 148 H -0.02 0.32 -0.35 -0.55 8.41 7.82 2o8gJ1 HIS 148 HA -0.14 0.01 0.42 -0.75 4.63 4.17 2o8gJ1 HIS 148 HB2 -0.23 0.03 0.11 -0.04 3.26 3.14 2o8gJ1 HIS 148 HB3 -0.42 0.08 0.19 -0.04 3.20 3.00 2o8gJ1 HIS 148 HD2 -1.65 0.02 -0.11 -0.04 6.97 5.19 2o8gJ1 HIS 148 HE1 -0.10 -0.02 0.01 -0.04 7.75 7.59 2o8gJ1 TYR 149 H -0.01 0.47 -0.22 -0.55 8.29 7.98 2o8gJ1 TYR 149 HA -0.14 0.01 0.63 -0.75 4.56 4.30 2o8gJ1 TYR 149 HB2 -0.00 0.15 0.24 -0.04 3.06 3.41 2o8gJ1 TYR 149 HB3 -0.02 -0.11 0.18 -0.04 2.98 3.00 2o8gJ1 TYR 149 HD2 -0.00 0.02 0.02 -0.04 7.15 7.16 2o8gJ1 TYR 149 HE2 0.07 -0.02 -0.00 -0.04 6.85 6.85 2o8gJ1 ASN 150 H -0.08 0.47 0.04 -0.55 8.53 8.40 2o8gJ1 ASN 150 HA 0.01 0.22 0.92 -0.75 4.76 5.15 2o8gJ1 ASN 150 HB2 -0.02 -0.11 0.17 -0.04 2.88 2.88 2o8gJ1 ASN 150 HB3 -0.03 0.21 -0.06 -0.04 2.79 2.88 2o8gJ1 ASN 150 HD21 -0.05 -0.03 0.01 -0.04 7.03 6.92 2o8gJ1 ASN 150 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.69 2o8gJ1 GLU 151 H 0.02 0.18 -0.10 -0.55 8.60 8.15 2o8gJ1 GLU 151 HA -0.01 0.07 0.38 -0.75 4.29 3.98 2o8gJ1 GLU 151 HB2 0.02 0.02 0.04 -0.04 2.09 2.12 2o8gJ1 GLU 151 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 2o8gJ1 GLU 151 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 2o8gJ1 GLU 151 HG3 -0.01 0.01 0.07 -0.04 2.34 2.38 2o8gJ1 GLY 152 H 0.00 0.16 -0.31 -0.55 8.43 7.74 2o8gJ1 GLY 152 HA2 -0.00 0.02 0.43 -0.51 4.01 3.95 2o8gJ1 GLY 152 HA3 -0.00 0.08 0.25 -0.51 4.01 3.83 2o8gJ1 LEU 153 H -0.01 0.61 -0.19 -0.55 8.37 8.24 2o8gJ1 LEU 153 HA -0.01 0.05 0.44 -0.75 4.35 4.08 2o8gJ1 LEU 153 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.72 2o8gJ1 LEU 153 HB3 -0.01 0.13 0.13 -0.04 1.64 1.84 2o8gJ1 LEU 153 HG -0.01 -0.05 0.08 -0.04 1.64 1.62 2o8gJ1 LEU 153 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2o8gJ1 LEU 153 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2o8gJ1 ASN 154 H -0.01 0.41 -0.24 -0.55 8.53 8.15 2o8gJ1 ASN 154 HA -0.01 0.16 0.82 -0.75 4.76 4.98 2o8gJ1 ASN 154 HB2 -0.01 0.09 0.08 -0.04 2.88 3.00 2o8gJ1 ASN 154 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.83 2o8gJ1 ASN 154 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.94 2o8gJ1 ASN 154 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 2o8gJ1 ILE 155 H -0.01 0.36 -0.21 -0.55 8.25 7.85 2o8gJ1 ILE 155 HA -0.00 0.07 0.44 -0.75 4.18 3.93 2o8gJ1 ILE 155 HB -0.01 0.09 0.15 -0.04 1.89 2.09 2o8gJ1 ILE 155 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.44 2o8gJ1 ILE 155 HG13 -0.00 0.18 0.06 -0.04 1.21 1.40 2o8gJ1 ILE 155 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2o8gJ1 ILE 155 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 2o8gJ1 LYS 156 H -0.01 0.22 -0.07 -0.55 8.42 8.01 2o8gJ1 LYS 156 HA -0.01 0.07 0.37 -0.75 4.32 4.00 2o8gJ1 LYS 156 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 2o8gJ1 LYS 156 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 2o8gJ1 LYS 156 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2o8gJ1 LYS 156 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 2o8gJ1 LYS 156 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2o8gJ1 LYS 156 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2o8gJ1 LYS 156 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 2o8gJ1 LYS 156 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 2o8gJ1 LEU 157 H -0.01 0.14 -0.23 -0.55 8.37 7.72 2o8gJ1 LEU 157 HA -0.01 0.05 0.48 -0.75 4.35 4.12 2o8gJ1 LEU 157 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 2o8gJ1 LEU 157 HB3 -0.01 0.06 0.11 -0.04 1.64 1.76 2o8gJ1 LEU 157 HG -0.00 0.01 -0.39 -0.04 1.64 1.21 2o8gJ1 LEU 157 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 2o8gJ1 LEU 157 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2o8gJ1 ALA 158 H -0.01 0.58 -0.13 -0.55 8.40 8.30 2o8gJ1 ALA 158 HA -0.00 0.01 0.44 -0.75 4.34 4.03 2o8gJ1 ALA 158 HB3 -0.00 0.04 0.14 -0.04 1.41 1.54 2o8gJ1 ARG 159 H -0.01 0.51 -0.17 -0.55 8.46 8.25 2o8gJ1 ARG 159 HA -0.00 0.01 0.47 -0.75 4.34 4.07 2o8gJ1 ARG 159 HB2 -0.01 0.13 0.19 -0.04 1.90 2.17 2o8gJ1 ARG 159 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 2o8gJ1 ARG 159 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.64 2o8gJ1 ARG 159 HG3 -0.00 0.00 0.04 -0.04 1.67 1.67 2o8gJ1 ARG 159 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2o8gJ1 ARG 159 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.15 2o8gJ1 GLN 160 H -0.01 0.55 -0.00 -0.55 8.47 8.46 2o8gJ1 GLN 160 HA -0.02 -0.00 0.50 -0.75 4.36 4.08 2o8gJ1 GLN 160 HB2 -0.01 0.07 0.23 -0.04 2.15 2.40 2o8gJ1 GLN 160 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 2o8gJ1 GLN 160 HG2 -0.02 -0.03 0.05 -0.04 2.40 2.36 2o8gJ1 GLN 160 HG3 -0.02 0.01 0.08 -0.04 2.39 2.42 2o8gJ1 GLN 160 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 2o8gJ1 GLN 160 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2o8gJ1 LEU 161 H -0.00 0.71 -0.13 -0.55 8.37 8.40 2o8gJ1 LEU 161 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 2o8gJ1 LEU 161 HB2 -0.00 0.14 0.19 -0.04 1.64 1.93 2o8gJ1 LEU 161 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 2o8gJ1 LEU 161 HG -0.00 0.01 0.03 -0.04 1.64 1.64 2o8gJ1 LEU 161 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2o8gJ1 LEU 161 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2o8gJ1 ILE 162 H -0.00 0.57 -0.06 -0.55 8.25 8.21 2o8gJ1 ILE 162 HA 0.01 0.01 0.45 -0.75 4.18 3.90 2o8gJ1 ILE 162 HB 0.00 0.07 0.21 -0.04 1.89 2.13 2o8gJ1 ILE 162 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2o8gJ1 ILE 162 HG13 0.00 0.06 0.08 -0.04 1.21 1.31 2o8gJ1 ILE 162 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 2o8gJ1 ILE 162 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 2o8gJ1 SER 163 H -0.00 0.62 -0.13 -0.55 8.46 8.40 2o8gJ1 SER 163 HA 0.00 -0.00 0.43 -0.75 4.49 4.16 2o8gJ1 SER 163 HB2 -0.03 0.17 0.25 -0.04 3.95 4.31 2o8gJ1 SER 163 HB3 -0.06 -0.04 -0.01 -0.04 3.93 3.78 2o8gJ1 LYS 164 H -0.00 0.57 -0.02 -0.55 8.42 8.41 2o8gJ1 LYS 164 HA 0.10 0.03 0.44 -0.75 4.32 4.13 2o8gJ1 LYS 164 HB2 0.06 -0.02 0.08 -0.04 1.87 1.94 2o8gJ1 LYS 164 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 2o8gJ1 LYS 164 HG2 0.02 0.13 0.03 -0.04 1.46 1.60 2o8gJ1 LYS 164 HG3 0.04 -0.01 -0.28 -0.04 1.46 1.17 2o8gJ1 LYS 164 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2o8gJ1 LYS 164 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2o8gJ1 LYS 164 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2o8gJ1 LYS 164 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 2o8gJ1 ASP 165 H 0.03 0.34 -0.45 -0.55 8.40 7.78 2o8gJ1 ASP 165 HA 0.04 0.05 0.64 -0.75 4.63 4.61 2o8gJ1 ASP 165 HB2 0.02 0.18 0.16 -0.04 2.71 3.03 2o8gJ1 ASP 165 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 2o8gJ1 LEU 166 H 0.05 0.32 -0.22 -0.55 8.37 7.98 2o8gJ1 LEU 166 HA 0.03 0.08 0.66 -0.75 4.35 4.37 2o8gJ1 LEU 166 HB2 0.02 -0.01 0.11 -0.04 1.64 1.73 2o8gJ1 LEU 166 HB3 0.04 0.14 0.26 -0.04 1.64 2.04 2o8gJ1 LEU 166 HG 0.04 0.01 -0.21 -0.04 1.64 1.44 2o8gJ1 LEU 166 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2o8gJ1 LEU 166 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2o8gJ1 HIS 167 H 0.16 0.56 0.11 -0.55 8.41 8.70 2o8gJ1 HIS 167 HA -0.00 0.08 0.54 -0.75 4.63 4.49 2o8gJ1 HIS 167 HB2 -0.00 -0.04 0.11 -0.04 3.26 3.28 2o8gJ1 HIS 167 HB3 -0.00 0.08 0.13 -0.04 3.20 3.37 2o8gJ1 HIS 167 HD2 -0.00 -0.03 0.05 -0.04 6.97 6.94 2o8gJ1 HIS 167 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 2o8gJ1 ASP 168 H 0.03 0.11 -1.34 -0.55 8.40 6.66 2o8gJ1 ASP 168 HA -0.10 0.11 0.45 -0.75 4.63 4.33 2o8gJ1 ASP 168 HB2 0.03 0.08 -0.08 -0.04 2.71 2.70 2o8gJ1 ASP 168 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.67