============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 9 1.040 -0.973 20.367 -8.309 -99.200 -91.000 TRP6 9 1.020 -2.338 19.686 -10.103 -99.200 -91.000 TYR 14 0.840 0.445 13.022 6.354 -99.200 -91.000 TYR 36 0.840 13.821 10.164 1.960 -99.200 -91.000 TRP 38 1.040 11.773 5.238 -7.267 -99.200 -91.000 TRP6 38 1.020 11.826 5.959 -9.507 -99.200 -91.000 TYR 45 0.840 3.847 17.739 3.506 -99.200 -91.000 PHE 46 1.000 7.808 12.346 2.806 -99.200 -91.000 TRP 58 1.040 5.239 15.022 7.635 -99.200 -91.000 TRP6 58 1.020 6.549 16.288 9.127 -99.200 -91.000 HIS 64 0.900 1.979 4.958 12.576 -99.200 -91.000 HIS 69 0.900 -5.662 5.951 4.544 -99.200 -91.000 PHE 72 1.000 -1.379 3.302 0.873 -99.200 -91.000 TRP 85 1.040 9.540 -6.288 -2.803 -99.200 -91.000 TRP6 85 1.020 11.625 -5.334 -3.329 -99.200 -91.000 TRP 86 1.040 7.239 -0.941 2.628 -99.200 -91.000 TRP6 86 1.020 6.834 -2.604 4.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k86A16 GLY -1 HA2 0.00 -0.01 0.13 -0.51 4.01 3.62 2k86A16 GLY -1 HA3 0.00 -0.08 0.13 -0.51 4.01 3.55 2k86A16 SER 0 H -0.01 0.05 0.04 -0.55 8.46 7.99 2k86A16 SER 0 HA 0.02 0.21 0.83 -0.75 4.49 4.79 2k86A16 SER 0 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.91 2k86A16 SER 0 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2k86A16 SER 151 H -0.02 0.27 0.20 -0.55 8.46 8.35 2k86A16 SER 151 HA -0.03 0.14 0.64 -0.75 4.49 4.49 2k86A16 SER 151 HB2 -0.05 -0.00 -0.12 -0.04 3.95 3.73 2k86A16 SER 151 HB3 -0.05 0.01 -0.11 -0.04 3.93 3.74 2k86A16 SER 152 H -0.03 0.13 0.09 -0.55 8.46 8.10 2k86A16 SER 152 HA -0.03 0.19 0.76 -0.75 4.49 4.66 2k86A16 SER 152 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 2k86A16 SER 152 HB3 -0.02 -0.04 0.18 -0.04 3.93 4.00 2k86A16 ARG 153 H -0.04 0.12 0.11 -0.55 8.46 8.09 2k86A16 ARG 153 HA -0.06 0.21 0.94 -0.75 4.34 4.68 2k86A16 ARG 153 HB2 -0.04 -0.03 0.13 -0.04 1.90 1.92 2k86A16 ARG 153 HB3 -0.05 0.03 0.01 -0.04 1.80 1.75 2k86A16 ARG 153 HG2 -0.03 0.09 -0.08 -0.04 1.67 1.61 2k86A16 ARG 153 HG3 -0.03 -0.11 -0.31 -0.04 1.67 1.19 2k86A16 ARG 153 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.14 2k86A16 ARG 153 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.15 2k86A16 ARG 154 H -0.11 0.35 0.14 -0.55 8.46 8.28 2k86A16 ARG 154 HA -0.12 0.13 0.58 -0.75 4.34 4.18 2k86A16 ARG 154 HB2 -0.13 0.01 0.10 -0.04 1.90 1.83 2k86A16 ARG 154 HB3 -0.09 0.01 -0.33 -0.04 1.80 1.35 2k86A16 ARG 154 HG2 -0.11 -0.02 -0.30 -0.04 1.67 1.20 2k86A16 ARG 154 HG3 -0.17 0.00 -0.63 -0.04 1.67 0.83 2k86A16 ARG 154 HD2 -0.11 0.35 -0.09 -0.04 3.22 3.33 2k86A16 ARG 154 HD3 -0.08 -0.07 -0.17 -0.04 3.22 2.86 2k86A16 ASN 155 H -0.24 0.18 0.09 -0.55 8.53 8.02 2k86A16 ASN 155 HA -0.65 0.26 0.97 -0.75 4.76 4.59 2k86A16 ASN 155 HB2 -0.40 0.06 0.01 -0.04 2.88 2.51 2k86A16 ASN 155 HB3 -1.30 -0.20 -0.02 -0.04 2.79 1.24 2k86A16 ASN 155 HD21 0.02 0.07 -0.01 -0.04 7.03 7.07 2k86A16 ASN 155 HD22 -0.11 -0.05 0.00 -0.04 7.74 7.54 2k86A16 ALA 156 H -1.11 0.25 0.09 -0.55 8.40 7.09 2k86A16 ALA 156 HA -0.19 0.15 0.21 -0.75 4.34 3.77 2k86A16 ALA 156 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 2k86A16 TRP 157 H -0.61 -0.05 -1.06 -0.55 7.97 5.71 2k86A16 TRP 157 HA 0.02 0.25 0.76 -0.75 4.62 4.90 2k86A16 TRP 157 HB2 0.03 0.07 0.03 -0.04 3.23 3.31 2k86A16 TRP 157 HB3 0.02 0.17 -0.03 -0.04 3.23 3.35 2k86A16 TRP 157 HD1 0.02 0.06 0.02 -0.04 7.22 7.28 2k86A16 TRP 157 HE1 0.01 0.05 0.00 -0.04 10.20 10.22 2k86A16 TRP 157 HE3 0.01 0.16 -0.28 -0.04 7.59 7.44 2k86A16 TRP 157 HZ2 0.00 0.04 -0.00 -0.04 7.44 7.44 2k86A16 TRP 157 HZ3 0.00 0.07 -0.02 -0.04 7.13 7.14 2k86A16 TRP 157 HH2 0.00 0.05 0.00 -0.04 7.19 7.21 2k86A16 GLY 158 H -0.34 0.08 0.01 -0.55 8.43 7.63 2k86A16 GLY 158 HA2 0.12 0.18 0.46 -0.51 4.01 4.26 2k86A16 GLY 158 HA3 0.12 0.07 0.36 -0.51 4.01 4.04 2k86A16 ASN 159 H -0.11 0.09 -0.63 -0.55 8.53 7.33 2k86A16 ASN 159 HA -0.10 0.17 0.58 -0.75 4.76 4.65 2k86A16 ASN 159 HB2 -0.18 -0.12 -0.11 -0.04 2.88 2.43 2k86A16 ASN 159 HB3 -0.18 0.18 0.15 -0.04 2.79 2.89 2k86A16 ASN 159 HD21 -0.10 0.02 0.12 -0.04 7.03 7.02 2k86A16 ASN 159 HD22 -0.08 0.02 0.05 -0.04 7.74 7.69 2k86A16 LEU 160 H -0.05 0.17 -0.06 -0.55 8.37 7.88 2k86A16 LEU 160 HA -0.06 0.08 0.60 -0.75 4.35 4.22 2k86A16 LEU 160 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 2k86A16 LEU 160 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.53 2k86A16 LEU 160 HG 0.01 -0.20 -0.40 -0.04 1.64 1.01 2k86A16 LEU 160 HD13 0.12 0.08 -0.04 -0.04 0.93 1.05 2k86A16 LEU 160 HD23 -0.01 0.04 -0.14 -0.04 0.89 0.74 2k86A16 SER 161 H -0.06 0.11 0.13 -0.55 8.46 8.09 2k86A16 SER 161 HA -0.28 0.25 0.60 -0.75 4.49 4.29 2k86A16 SER 161 HB2 -0.05 -0.09 0.05 -0.04 3.95 3.82 2k86A16 SER 161 HB3 -0.13 -0.03 0.15 -0.04 3.93 3.88 2k86A16 TYR 162 H -0.37 0.23 0.13 -0.55 8.29 7.73 2k86A16 TYR 162 HA 0.19 0.10 0.32 -0.75 4.56 4.42 2k86A16 TYR 162 HB2 0.13 -0.00 0.11 -0.04 3.06 3.25 2k86A16 TYR 162 HB3 0.19 0.05 0.04 -0.04 2.98 3.22 2k86A16 TYR 162 HD2 0.26 0.00 0.01 -0.04 7.15 7.39 2k86A16 TYR 162 HE2 0.34 0.04 0.00 -0.04 6.85 7.19 2k86A16 ALA 163 H 0.19 0.12 -0.09 -0.55 8.40 8.08 2k86A16 ALA 163 HA 0.18 0.09 0.25 -0.75 4.34 4.10 2k86A16 ALA 163 HB3 0.13 0.04 0.01 -0.04 1.41 1.55 2k86A16 ASP 164 H 0.08 0.02 -0.54 -0.55 8.40 7.41 2k86A16 ASP 164 HA 0.06 0.12 0.32 -0.75 4.63 4.38 2k86A16 ASP 164 HB2 0.02 0.12 0.07 -0.04 2.71 2.89 2k86A16 ASP 164 HB3 0.03 0.08 -0.04 -0.04 2.70 2.73 2k86A16 LEU 165 H 0.13 0.48 -0.21 -0.55 8.37 8.22 2k86A16 LEU 165 HA 0.11 0.05 0.34 -0.75 4.35 4.10 2k86A16 LEU 165 HB2 0.18 0.11 0.13 -0.04 1.64 2.02 2k86A16 LEU 165 HB3 0.14 -0.07 0.01 -0.04 1.64 1.68 2k86A16 LEU 165 HG 0.15 0.38 -0.14 -0.04 1.64 2.00 2k86A16 LEU 165 HD13 0.51 -0.03 -0.08 -0.04 0.93 1.28 2k86A16 LEU 165 HD23 0.17 -0.02 -0.01 -0.04 0.89 0.99 2k86A16 ILE 166 H 0.13 0.54 -0.15 -0.55 8.25 8.22 2k86A16 ILE 166 HA 0.05 -0.00 0.31 -0.75 4.18 3.78 2k86A16 ILE 166 HB 0.30 0.11 -0.04 -0.04 1.89 2.22 2k86A16 ILE 166 HG12 0.02 -0.08 -0.02 -0.04 1.49 1.37 2k86A16 ILE 166 HG13 0.13 0.20 0.10 -0.04 1.21 1.60 2k86A16 ILE 166 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 2k86A16 ILE 166 HD13 -0.29 -0.03 -0.13 -0.04 0.88 0.39 2k86A16 THR 167 H 0.21 0.49 -0.26 -0.55 8.28 8.17 2k86A16 THR 167 HA 0.12 -0.03 0.27 -0.75 4.39 4.00 2k86A16 THR 167 HB 0.09 0.25 0.26 -0.04 4.32 4.88 2k86A16 THR 167 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.04 2k86A16 ARG 168 H 0.08 0.56 -0.16 -0.55 8.46 8.40 2k86A16 ARG 168 HA 0.05 0.01 0.26 -0.75 4.34 3.90 2k86A16 ARG 168 HB2 0.09 0.07 0.14 -0.04 1.90 2.16 2k86A16 ARG 168 HB3 0.08 0.00 0.00 -0.04 1.80 1.85 2k86A16 ARG 168 HG2 0.09 0.24 -0.06 -0.04 1.67 1.89 2k86A16 ARG 168 HG3 0.10 -0.07 -0.02 -0.04 1.67 1.65 2k86A16 ARG 168 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.20 2k86A16 ARG 168 HD3 0.08 -0.04 -0.02 -0.04 3.22 3.19 2k86A16 ALA 169 H 0.08 0.49 -0.24 -0.55 8.40 8.18 2k86A16 ALA 169 HA 0.13 0.14 0.30 -0.75 4.34 4.16 2k86A16 ALA 169 HB3 0.13 -0.01 0.01 -0.04 1.41 1.49 2k86A16 ILE 170 H 0.06 0.61 -0.03 -0.55 8.25 8.35 2k86A16 ILE 170 HA -0.06 -0.09 0.23 -0.75 4.18 3.51 2k86A16 ILE 170 HB 0.06 0.12 0.16 -0.04 1.89 2.19 2k86A16 ILE 170 HG12 0.13 -0.05 -0.04 -0.04 1.49 1.48 2k86A16 ILE 170 HG13 0.13 0.15 0.02 -0.04 1.21 1.47 2k86A16 ILE 170 HG23 0.02 -0.07 -0.04 -0.04 0.93 0.80 2k86A16 ILE 170 HD13 0.25 -0.07 -0.27 -0.04 0.88 0.74 2k86A16 GLU 171 H -0.02 0.72 -0.18 -0.55 8.60 8.58 2k86A16 GLU 171 HA -0.08 0.02 0.42 -0.75 4.29 3.91 2k86A16 GLU 171 HB2 -0.01 0.12 0.06 -0.04 2.09 2.22 2k86A16 GLU 171 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 2k86A16 GLU 171 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.26 2k86A16 GLU 171 HG3 -0.01 -0.07 -0.06 -0.04 2.34 2.16 2k86A16 SER 172 H -0.10 0.35 -0.47 -0.55 8.46 7.69 2k86A16 SER 172 HA -0.11 0.06 0.62 -0.75 4.49 4.31 2k86A16 SER 172 HB2 0.01 0.14 0.18 -0.04 3.95 4.23 2k86A16 SER 172 HB3 0.08 -0.12 0.18 -0.04 3.93 4.03 2k86A16 SER 173 H -0.34 0.27 -0.60 -0.55 8.46 7.25 2k86A16 SER 173 HA -1.35 0.10 0.60 -0.75 4.49 3.09 2k86A16 SER 173 HB2 -0.36 0.33 0.08 -0.04 3.95 3.96 2k86A16 SER 173 HB3 -0.55 -0.16 0.05 -0.04 3.93 3.23 2k86A16 PRO 174 HA -0.18 0.20 0.39 -0.51 4.44 4.35 2k86A16 PRO 174 HB2 -0.15 0.02 0.13 -0.04 2.28 2.24 2k86A16 PRO 174 HB3 -0.12 0.07 0.10 -0.04 2.02 2.03 2k86A16 PRO 174 HG2 -0.18 -0.01 0.15 -0.04 2.03 1.95 2k86A16 PRO 174 HG3 -0.11 0.07 0.11 -0.04 2.03 2.07 2k86A16 PRO 174 HD2 -0.30 0.00 0.15 -0.04 3.68 3.49 2k86A16 PRO 174 HD3 -0.48 0.15 0.21 -0.04 3.65 3.49 2k86A16 ASP 175 H -0.23 0.12 0.14 -0.55 8.40 7.88 2k86A16 ASP 175 HA -0.14 0.25 0.50 -0.75 4.63 4.48 2k86A16 ASP 175 HB2 -0.20 -0.00 0.07 -0.04 2.71 2.53 2k86A16 ASP 175 HB3 -0.29 -0.03 0.10 -0.04 2.70 2.44 2k86A16 LYS 176 H -0.19 0.13 -0.61 -0.55 8.42 7.19 2k86A16 LYS 176 HA -0.11 0.26 0.20 -0.75 4.32 3.91 2k86A16 LYS 176 HB2 -0.07 0.10 0.18 -0.04 1.87 2.05 2k86A16 LYS 176 HB3 -0.05 -0.09 0.14 -0.04 1.79 1.75 2k86A16 LYS 176 HG2 -0.09 -0.00 -0.53 -0.04 1.46 0.79 2k86A16 LYS 176 HG3 -0.06 -0.05 -0.08 -0.04 1.46 1.22 2k86A16 LYS 176 HD2 -0.08 -0.10 -0.11 -0.04 1.69 1.35 2k86A16 LYS 176 HD3 -0.13 0.05 -0.15 -0.04 1.68 1.41 2k86A16 LYS 176 HE2 -0.10 0.29 0.08 -0.04 2.99 3.21 2k86A16 LYS 176 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.88 2k86A16 ARG 177 H -0.20 0.01 -0.48 -0.55 8.46 7.24 2k86A16 ARG 177 HA 0.04 0.43 0.82 -0.75 4.34 4.87 2k86A16 ARG 177 HB2 0.01 -0.10 -0.22 -0.04 1.90 1.55 2k86A16 ARG 177 HB3 -0.04 0.07 -0.22 -0.04 1.80 1.57 2k86A16 ARG 177 HG2 -0.27 0.14 -0.17 -0.04 1.67 1.32 2k86A16 ARG 177 HG3 -0.67 -0.07 0.01 -0.04 1.67 0.90 2k86A16 ARG 177 HD2 -0.75 -0.04 -0.09 -0.04 3.22 2.30 2k86A16 ARG 177 HD3 -0.12 0.02 -0.11 -0.04 3.22 2.97 2k86A16 LEU 178 H 0.17 0.71 0.27 -0.55 8.37 8.97 2k86A16 LEU 178 HA 0.27 0.11 0.85 -0.75 4.35 4.82 2k86A16 LEU 178 HB2 0.19 0.05 -0.08 -0.04 1.64 1.76 2k86A16 LEU 178 HB3 0.23 -0.09 -0.07 -0.04 1.64 1.68 2k86A16 LEU 178 HG -0.09 0.08 -0.22 -0.04 1.64 1.37 2k86A16 LEU 178 HD13 -0.10 0.10 -0.14 -0.04 0.93 0.75 2k86A16 LEU 178 HD23 -0.07 -0.04 -0.35 -0.04 0.89 0.39 2k86A16 THR 179 H 0.37 0.11 0.21 -0.55 8.28 8.43 2k86A16 THR 179 HA -0.01 0.32 0.80 -0.75 4.39 4.74 2k86A16 THR 179 HB 0.13 0.00 0.25 -0.04 4.32 4.66 2k86A16 THR 179 HG23 -0.07 0.12 0.11 -0.04 1.22 1.35 2k86A16 LEU 180 H 0.64 0.24 0.19 -0.55 8.37 8.89 2k86A16 LEU 180 HA 0.27 0.13 0.36 -0.75 4.35 4.36 2k86A16 LEU 180 HB2 0.21 0.02 0.13 -0.04 1.64 1.96 2k86A16 LEU 180 HB3 0.10 0.04 -0.06 -0.04 1.64 1.68 2k86A16 LEU 180 HG -0.10 0.06 -0.03 -0.04 1.64 1.54 2k86A16 LEU 180 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2k86A16 LEU 180 HD23 -0.58 0.02 -0.04 -0.04 0.89 0.25 2k86A16 SER 181 H 0.22 0.05 -0.22 -0.55 8.46 7.97 2k86A16 SER 181 HA 0.17 0.15 0.51 -0.75 4.49 4.58 2k86A16 SER 181 HB2 0.11 0.05 0.09 -0.04 3.95 4.15 2k86A16 SER 181 HB3 0.15 -0.07 0.10 -0.04 3.93 4.07 2k86A16 GLN 182 H 0.24 0.02 -0.16 -0.55 8.47 8.02 2k86A16 GLN 182 HA 0.24 0.16 0.44 -0.75 4.36 4.43 2k86A16 GLN 182 HB2 0.49 0.10 0.06 -0.04 2.15 2.76 2k86A16 GLN 182 HB3 0.27 0.04 0.08 -0.04 2.02 2.38 2k86A16 GLN 182 HG2 0.28 -0.11 0.17 -0.04 2.40 2.70 2k86A16 GLN 182 HG3 0.31 0.15 0.12 -0.04 2.39 2.93 2k86A16 GLN 182 HE21 0.34 0.05 0.04 -0.04 6.97 7.35 2k86A16 GLN 182 HE22 0.18 0.07 0.07 -0.04 7.69 7.97 2k86A16 ILE 183 H 0.29 0.57 -0.26 -0.55 8.25 8.30 2k86A16 ILE 183 HA 0.26 0.08 0.36 -0.75 4.18 4.13 2k86A16 ILE 183 HB 0.20 -0.03 0.02 -0.04 1.89 2.04 2k86A16 ILE 183 HG12 0.20 0.01 -0.11 -0.04 1.49 1.54 2k86A16 ILE 183 HG13 0.30 0.14 -0.25 -0.04 1.21 1.35 2k86A16 ILE 183 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.83 2k86A16 ILE 183 HD13 0.31 -0.00 -0.16 -0.04 0.88 0.99 2k86A16 TYR 184 H 0.27 0.47 -0.31 -0.55 8.29 8.17 2k86A16 TYR 184 HA -0.04 -0.03 0.34 -0.75 4.56 4.08 2k86A16 TYR 184 HB2 0.09 -0.03 0.14 -0.04 3.06 3.22 2k86A16 TYR 184 HB3 0.09 0.16 0.27 -0.04 2.98 3.46 2k86A16 TYR 184 HD2 0.19 -0.01 0.01 -0.04 7.15 7.29 2k86A16 TYR 184 HE2 0.14 0.03 -0.06 -0.04 6.85 6.92 2k86A16 GLU 185 H 0.17 0.48 -0.17 -0.55 8.60 8.53 2k86A16 GLU 185 HA -0.31 0.07 0.36 -0.75 4.29 3.66 2k86A16 GLU 185 HB2 -0.21 0.02 0.01 -0.04 2.09 1.87 2k86A16 GLU 185 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 2k86A16 GLU 185 HG2 0.11 0.17 0.19 -0.04 2.34 2.76 2k86A16 GLU 185 HG3 -0.14 0.08 0.13 -0.04 2.34 2.37 2k86A16 TRP 186 H 0.18 0.59 -0.07 -0.55 7.97 8.12 2k86A16 TRP 186 HA -0.01 0.03 0.32 -0.75 4.62 4.21 2k86A16 TRP 186 HB2 0.03 0.05 0.09 -0.04 3.23 3.36 2k86A16 TRP 186 HB3 0.02 0.07 -0.05 -0.04 3.23 3.23 2k86A16 TRP 186 HD1 0.06 0.03 -0.03 -0.04 7.22 7.24 2k86A16 TRP 186 HE1 0.03 -0.09 0.01 -0.04 10.20 10.11 2k86A16 TRP 186 HE3 0.00 -0.02 0.03 -0.04 7.59 7.57 2k86A16 TRP 186 HZ2 0.00 -0.07 0.02 -0.04 7.44 7.35 2k86A16 TRP 186 HZ3 -0.00 -0.00 0.04 -0.04 7.13 7.13 2k86A16 TRP 186 HH2 -0.00 -0.03 0.03 -0.04 7.19 7.14 2k86A16 MET 187 H 0.11 0.61 -0.38 -0.55 8.47 8.26 2k86A16 MET 187 HA 0.09 0.04 0.59 -0.75 4.52 4.49 2k86A16 MET 187 HB2 -0.07 0.31 0.13 -0.04 2.15 2.47 2k86A16 MET 187 HB3 -0.11 -0.05 0.00 -0.04 2.03 1.82 2k86A16 MET 187 HG2 0.03 -0.04 0.03 -0.04 2.63 2.60 2k86A16 MET 187 HG3 -0.02 0.06 -0.07 -0.04 2.56 2.49 2k86A16 MET 187 HE3 -0.59 0.00 -0.16 -0.04 2.10 1.31 2k86A16 VAL 188 H -0.12 0.60 0.01 -0.55 8.24 8.18 2k86A16 VAL 188 HA 0.00 -0.12 0.07 -0.75 4.13 3.33 2k86A16 VAL 188 HB -0.22 0.09 0.10 -0.04 2.12 2.05 2k86A16 VAL 188 HG13 -0.09 -0.01 -0.03 -0.04 0.97 0.80 2k86A16 VAL 188 HG23 -0.39 0.13 0.05 -0.04 0.95 0.69 2k86A16 ARG 189 H -0.05 0.38 -0.61 -0.55 8.46 7.63 2k86A16 ARG 189 HA -0.06 -0.03 0.39 -0.75 4.34 3.89 2k86A16 ARG 189 HB2 0.08 0.25 0.11 -0.04 1.90 2.30 2k86A16 ARG 189 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.69 2k86A16 ARG 189 HG2 -0.19 0.30 -0.02 -0.04 1.67 1.72 2k86A16 ARG 189 HG3 -0.46 -0.07 -0.04 -0.04 1.67 1.06 2k86A16 ARG 189 HD2 -0.16 -0.02 -0.09 -0.04 3.22 2.91 2k86A16 ARG 189 HD3 -0.31 -0.10 -0.11 -0.04 3.22 2.66 2k86A16 CYS 190 H 0.07 0.46 -0.01 -0.55 8.50 8.46 2k86A16 CYS 190 HA 0.04 0.17 0.85 -0.75 4.58 4.89 2k86A16 CYS 190 HB2 0.10 -0.01 -0.10 -0.04 2.97 2.92 2k86A16 CYS 190 HB3 0.10 0.04 0.02 -0.04 2.97 3.09 2k86A16 VAL 191 H 0.08 0.68 0.14 -0.55 8.24 8.58 2k86A16 VAL 191 HA 0.12 0.04 0.36 -0.75 4.13 3.91 2k86A16 VAL 191 HB 0.10 0.14 0.01 -0.04 2.12 2.33 2k86A16 VAL 191 HG13 0.14 -0.01 -0.46 -0.04 0.97 0.60 2k86A16 VAL 191 HG23 0.22 -0.09 0.03 -0.04 0.95 1.07 2k86A16 PRO 192 HA 0.08 0.25 0.74 -0.51 4.44 5.01 2k86A16 PRO 192 HB2 0.15 0.00 -0.02 -0.04 2.28 2.38 2k86A16 PRO 192 HB3 0.14 0.08 0.06 -0.04 2.02 2.25 2k86A16 PRO 192 HG2 0.19 -0.03 0.16 -0.04 2.03 2.30 2k86A16 PRO 192 HG3 0.22 0.06 -0.01 -0.04 2.03 2.25 2k86A16 PRO 192 HD2 0.18 -0.02 0.28 -0.04 3.68 4.07 2k86A16 PRO 192 HD3 0.16 0.30 0.20 -0.04 3.65 4.27 2k86A16 TYR 193 H 0.26 0.20 0.09 -0.55 8.29 8.29 2k86A16 TYR 193 HA -0.00 0.14 0.26 -0.75 4.56 4.19 2k86A16 TYR 193 HB2 0.08 0.08 0.10 -0.04 3.06 3.29 2k86A16 TYR 193 HB3 0.18 -0.04 0.09 -0.04 2.98 3.17 2k86A16 TYR 193 HD2 0.10 0.00 -0.06 -0.04 7.15 7.16 2k86A16 TYR 193 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 2k86A16 PHE 194 H 0.34 0.12 -0.15 -0.55 8.34 8.09 2k86A16 PHE 194 HA -0.17 0.03 0.27 -0.75 4.62 4.00 2k86A16 PHE 194 HB2 0.09 -0.01 -0.04 -0.04 3.15 3.15 2k86A16 PHE 194 HB3 -0.01 0.11 -0.08 -0.04 3.06 3.04 2k86A16 PHE 194 HD2 0.22 0.01 -0.07 -0.04 7.28 7.41 2k86A16 PHE 194 HE2 0.36 0.02 -0.01 -0.04 7.38 7.70 2k86A16 PHE 194 HZ 0.27 -0.11 -0.32 -0.04 7.32 7.12 2k86A16 LYS 195 H 0.01 0.23 -0.94 -0.55 8.42 7.17 2k86A16 LYS 195 HA -0.02 0.16 0.34 -0.75 4.32 4.05 2k86A16 LYS 195 HB2 -0.02 0.27 0.02 -0.04 1.87 2.10 2k86A16 LYS 195 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 2k86A16 LYS 195 HG2 -0.00 0.00 0.02 -0.04 1.46 1.43 2k86A16 LYS 195 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 2k86A16 LYS 195 HD2 0.00 -0.08 -0.05 -0.04 1.69 1.53 2k86A16 LYS 195 HD3 0.04 0.15 -0.14 -0.04 1.68 1.69 2k86A16 LYS 195 HE2 0.02 0.11 -0.20 -0.04 2.99 2.87 2k86A16 LYS 195 HE3 0.01 -0.13 -0.02 -0.04 2.99 2.80 2k86A16 ASP 196 H -0.18 0.32 -0.10 -0.55 8.40 7.89 2k86A16 ASP 196 HA -0.11 0.14 0.23 -0.75 4.63 4.13 2k86A16 ASP 196 HB2 -0.34 0.05 0.09 -0.04 2.71 2.47 2k86A16 ASP 196 HB3 -0.20 -0.02 0.03 -0.04 2.70 2.46 2k86A16 LYS 197 H -0.35 0.17 -0.45 -0.55 8.42 7.24 2k86A16 LYS 197 HA -0.30 -0.04 0.26 -0.75 4.32 3.49 2k86A16 LYS 197 HB2 -0.76 0.13 -0.05 -0.04 1.87 1.16 2k86A16 LYS 197 HB3 -0.61 -0.03 -0.19 -0.04 1.79 0.91 2k86A16 LYS 197 HG2 -0.90 0.17 0.01 -0.04 1.46 0.70 2k86A16 LYS 197 HG3 -1.50 -0.04 -0.08 -0.04 1.46 -0.19 2k86A16 LYS 197 HD2 -1.53 -0.06 -0.04 -0.04 1.69 0.02 2k86A16 LYS 197 HD3 -0.82 -0.06 -0.17 -0.04 1.68 0.58 2k86A16 LYS 197 HE2 -1.51 0.16 -0.02 -0.04 2.99 1.58 2k86A16 LYS 197 HE3 -2.29 -0.03 -0.05 -0.04 2.99 0.58 2k86A16 GLY 198 H -0.06 0.35 -0.81 -0.55 8.43 7.37 2k86A16 GLY 198 HA2 0.30 0.00 0.51 -0.51 4.01 4.31 2k86A16 GLY 198 HA3 0.01 0.12 0.32 -0.51 4.01 3.95 2k86A16 ASP 199 H -0.02 0.26 -0.53 -0.55 8.40 7.57 2k86A16 ASP 199 HA 0.02 0.18 0.81 -0.75 4.63 4.89 2k86A16 ASP 199 HB2 -0.02 0.05 -0.08 -0.04 2.71 2.62 2k86A16 ASP 199 HB3 -0.04 0.01 0.04 -0.04 2.70 2.67 2k86A16 SER 200 H -0.00 0.17 -0.06 -0.55 8.46 8.02 2k86A16 SER 200 HA -0.00 0.28 0.95 -0.75 4.49 4.96 2k86A16 SER 200 HB2 -0.08 -0.05 0.03 -0.04 3.95 3.81 2k86A16 SER 200 HB3 -0.02 -0.09 0.13 -0.04 3.93 3.91 2k86A16 ASN 201 H 0.02 0.23 0.16 -0.55 8.53 8.39 2k86A16 ASN 201 HA 0.02 0.12 0.42 -0.75 4.76 4.56 2k86A16 ASN 201 HB2 0.04 0.00 0.09 -0.04 2.88 2.97 2k86A16 ASN 201 HB3 0.03 0.03 0.04 -0.04 2.79 2.86 2k86A16 ASN 201 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2k86A16 ASN 201 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2k86A16 SER 202 H 0.05 0.08 -0.39 -0.55 8.46 7.65 2k86A16 SER 202 HA 0.39 0.03 0.33 -0.75 4.49 4.49 2k86A16 SER 202 HB2 -0.18 0.09 -0.05 -0.04 3.95 3.76 2k86A16 SER 202 HB3 -0.26 -0.02 0.07 -0.04 3.93 3.68 2k86A16 SER 203 H 0.04 0.48 -0.48 -0.55 8.46 7.96 2k86A16 SER 203 HA 0.23 0.05 0.58 -0.75 4.49 4.59 2k86A16 SER 203 HB2 -0.38 -0.06 0.08 -0.04 3.95 3.55 2k86A16 SER 203 HB3 0.11 0.28 0.21 -0.04 3.93 4.49 2k86A16 ALA 204 H -0.00 0.32 -0.00 -0.55 8.40 8.17 2k86A16 ALA 204 HA 0.01 0.02 0.35 -0.75 4.34 3.96 2k86A16 ALA 204 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 2k86A16 GLY 205 H 0.14 0.40 -1.46 -0.55 8.43 6.98 2k86A16 GLY 205 HA2 -0.02 0.22 0.64 -0.51 4.01 4.34 2k86A16 GLY 205 HA3 0.21 -0.02 0.27 -0.51 4.01 3.97 2k86A16 TRP 206 H 0.54 0.81 0.30 -0.55 7.97 9.07 2k86A16 TRP 206 HA -0.08 0.10 0.52 -0.75 4.62 4.40 2k86A16 TRP 206 HB2 -0.38 0.17 0.22 -0.04 3.23 3.20 2k86A16 TRP 206 HB3 0.14 -0.03 0.07 -0.04 3.23 3.36 2k86A16 TRP 206 HD1 0.30 -0.04 0.01 -0.04 7.22 7.45 2k86A16 TRP 206 HE1 0.44 0.03 -0.01 -0.04 10.20 10.61 2k86A16 TRP 206 HE3 -0.12 0.04 0.18 -0.04 7.59 7.64 2k86A16 TRP 206 HZ2 0.09 0.03 -0.02 -0.04 7.44 7.51 2k86A16 TRP 206 HZ3 -0.06 -0.04 -0.00 -0.04 7.13 6.98 2k86A16 TRP 206 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.14 2k86A16 LYS 207 H 0.37 0.53 0.09 -0.55 8.42 8.86 2k86A16 LYS 207 HA 0.23 0.05 0.59 -0.75 4.32 4.44 2k86A16 LYS 207 HB2 0.33 -0.00 0.11 -0.04 1.87 2.28 2k86A16 LYS 207 HB3 0.15 0.26 0.13 -0.04 1.79 2.29 2k86A16 LYS 207 HG2 0.01 -0.07 0.02 -0.04 1.46 1.38 2k86A16 LYS 207 HG3 0.08 0.05 -0.04 -0.04 1.46 1.51 2k86A16 LYS 207 HD2 -0.03 0.04 -0.52 -0.04 1.69 1.13 2k86A16 LYS 207 HD3 -0.03 -0.06 -0.14 -0.04 1.68 1.41 2k86A16 LYS 207 HE2 -0.04 -0.01 -0.15 -0.04 2.99 2.75 2k86A16 LYS 207 HE3 -0.02 0.03 -0.23 -0.04 2.99 2.73 2k86A16 ASN 208 H 0.02 0.14 -0.64 -0.55 8.53 7.50 2k86A16 ASN 208 HA -0.14 0.09 0.32 -0.75 4.76 4.27 2k86A16 ASN 208 HB2 -0.11 -0.02 0.05 -0.04 2.88 2.76 2k86A16 ASN 208 HB3 -0.06 0.12 -0.10 -0.04 2.79 2.71 2k86A16 ASN 208 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.84 2k86A16 ASN 208 HD22 -0.10 -0.05 -0.11 -0.04 7.74 7.44 2k86A16 SER 209 H -0.12 0.28 -0.42 -0.55 8.46 7.66 2k86A16 SER 209 HA -0.06 0.12 0.49 -0.75 4.49 4.28 2k86A16 SER 209 HB2 -0.31 0.11 0.11 -0.04 3.95 3.83 2k86A16 SER 209 HB3 -0.33 0.09 0.17 -0.04 3.93 3.82 2k86A16 ILE 210 H -0.06 0.52 -0.17 -0.55 8.25 8.00 2k86A16 ILE 210 HA -0.03 -0.07 0.33 -0.75 4.18 3.66 2k86A16 ILE 210 HB 0.01 0.10 0.28 -0.04 1.89 2.24 2k86A16 ILE 210 HG12 0.09 -0.07 -0.04 -0.04 1.49 1.43 2k86A16 ILE 210 HG13 0.22 0.08 0.03 -0.04 1.21 1.50 2k86A16 ILE 210 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.57 2k86A16 ILE 210 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 2k86A16 ARG 211 H -0.25 0.38 -0.55 -0.55 8.46 7.48 2k86A16 ARG 211 HA -0.39 -0.00 0.21 -0.75 4.34 3.40 2k86A16 ARG 211 HB2 -0.46 0.25 0.04 -0.04 1.90 1.69 2k86A16 ARG 211 HB3 -0.39 -0.03 0.02 -0.04 1.80 1.36 2k86A16 ARG 211 HG2 -0.40 -0.10 -0.00 -0.04 1.67 1.13 2k86A16 ARG 211 HG3 -0.24 0.36 0.09 -0.04 1.67 1.84 2k86A16 ARG 211 HD2 -0.17 -0.08 -0.06 -0.04 3.22 2.87 2k86A16 ARG 211 HD3 -0.22 0.06 0.04 -0.04 3.22 3.05 2k86A16 HIS 212 H -0.35 0.39 -0.47 -0.55 8.41 7.44 2k86A16 HIS 212 HA -0.11 0.10 0.49 -0.75 4.63 4.36 2k86A16 HIS 212 HB2 -0.09 0.11 0.12 -0.04 3.26 3.37 2k86A16 HIS 212 HB3 -0.08 -0.02 0.02 -0.04 3.20 3.08 2k86A16 HIS 212 HD2 -0.12 -0.06 0.12 -0.04 6.97 6.86 2k86A16 HIS 212 HE1 -0.08 -0.02 -0.02 -0.04 7.75 7.59 2k86A16 ASN 213 H -0.04 0.32 -0.19 -0.55 8.53 8.08 2k86A16 ASN 213 HA 0.08 0.02 0.28 -0.75 4.76 4.38 2k86A16 ASN 213 HB2 -0.07 0.21 0.12 -0.04 2.88 3.10 2k86A16 ASN 213 HB3 0.11 -0.11 0.01 -0.04 2.79 2.77 2k86A16 ASN 213 HD21 -0.00 0.14 -0.06 -0.04 7.03 7.07 2k86A16 ASN 213 HD22 0.06 -0.04 -0.15 -0.04 7.74 7.57 2k86A16 LEU 214 H -0.26 0.40 -0.42 -0.55 8.37 7.54 2k86A16 LEU 214 HA -0.75 0.01 0.37 -0.75 4.35 3.23 2k86A16 LEU 214 HB2 -0.28 0.21 0.01 -0.04 1.64 1.54 2k86A16 LEU 214 HB3 -0.09 -0.02 -0.08 -0.04 1.64 1.40 2k86A16 LEU 214 HG -0.36 0.01 -0.04 -0.04 1.64 1.20 2k86A16 LEU 214 HD13 -0.48 -0.02 -0.15 -0.04 0.93 0.23 2k86A16 LEU 214 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.55 2k86A16 SER 215 H -0.04 0.59 -0.36 -0.55 8.46 8.09 2k86A16 SER 215 HA 0.07 0.15 0.87 -0.75 4.49 4.82 2k86A16 SER 215 HB2 -0.00 0.10 0.10 -0.04 3.95 4.10 2k86A16 SER 215 HB3 0.02 -0.02 0.16 -0.04 3.93 4.05 2k86A16 LEU 216 H 0.04 0.29 -0.24 -0.55 8.37 7.91 2k86A16 LEU 216 HA -0.10 0.20 0.82 -0.75 4.35 4.52 2k86A16 LEU 216 HB2 -0.44 0.01 0.07 -0.04 1.64 1.23 2k86A16 LEU 216 HB3 -0.41 -0.00 0.07 -0.04 1.64 1.26 2k86A16 LEU 216 HG -0.02 0.22 -0.59 -0.04 1.64 1.20 2k86A16 LEU 216 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.77 2k86A16 LEU 216 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.72 2k86A16 HIS 217 H 0.16 0.03 -0.07 -0.55 8.41 7.97 2k86A16 HIS 217 HA 0.08 0.32 0.84 -0.75 4.63 5.11 2k86A16 HIS 217 HB2 0.27 -0.06 0.03 -0.04 3.26 3.47 2k86A16 HIS 217 HB3 0.11 0.07 0.07 -0.04 3.20 3.41 2k86A16 HIS 217 HD2 0.07 0.11 -0.03 -0.04 6.97 7.08 2k86A16 HIS 217 HE1 0.12 -0.14 0.02 -0.04 7.75 7.71 2k86A16 SER 218 H 0.17 0.06 -0.03 -0.55 8.46 8.11 2k86A16 SER 218 HA 0.13 0.11 0.38 -0.75 4.49 4.35 2k86A16 SER 218 HB2 0.07 -0.02 -0.03 -0.04 3.95 3.92 2k86A16 SER 218 HB3 0.07 0.23 0.12 -0.04 3.93 4.31 2k86A16 ARG 219 H 0.24 -0.07 -0.71 -0.55 8.46 7.37 2k86A16 ARG 219 HA -0.04 0.26 0.49 -0.75 4.34 4.29 2k86A16 ARG 219 HB2 -0.12 -0.10 -0.03 -0.04 1.90 1.61 2k86A16 ARG 219 HB3 -0.26 0.02 0.14 -0.04 1.80 1.65 2k86A16 ARG 219 HG2 -0.02 0.07 -0.03 -0.04 1.67 1.65 2k86A16 ARG 219 HG3 0.12 0.20 -0.08 -0.04 1.67 1.86 2k86A16 ARG 219 HD2 -0.12 -0.11 -0.03 -0.04 3.22 2.92 2k86A16 ARG 219 HD3 -0.11 -0.02 -0.02 -0.04 3.22 3.03 2k86A16 PHE 220 H 0.22 0.21 -0.52 -0.55 8.34 7.70 2k86A16 PHE 220 HA 0.07 -0.09 1.02 -0.75 4.62 4.87 2k86A16 PHE 220 HB2 0.09 0.28 0.19 -0.04 3.15 3.67 2k86A16 PHE 220 HB3 0.10 0.06 0.16 -0.04 3.06 3.34 2k86A16 PHE 220 HD2 0.11 0.02 -0.16 -0.04 7.28 7.20 2k86A16 PHE 220 HE2 0.00 -0.05 -0.11 -0.04 7.38 7.18 2k86A16 PHE 220 HZ 0.01 0.07 0.03 -0.04 7.32 7.39 2k86A16 MET 221 H 0.27 0.71 0.29 -0.55 8.47 9.19 2k86A16 MET 221 HA 0.18 0.16 0.64 -0.75 4.52 4.74 2k86A16 MET 221 HB2 0.11 -0.07 0.04 -0.04 2.15 2.19 2k86A16 MET 221 HB3 0.10 0.17 -0.12 -0.04 2.03 2.14 2k86A16 MET 221 HG2 0.09 -0.05 -0.33 -0.04 2.63 2.29 2k86A16 MET 221 HG3 0.12 -0.02 -0.31 -0.04 2.56 2.30 2k86A16 MET 221 HE3 0.06 0.03 -0.29 -0.04 2.10 1.86 2k86A16 ARG 222 H 0.18 0.17 0.22 -0.55 8.46 8.48 2k86A16 ARG 222 HA 0.35 0.15 1.07 -0.75 4.34 5.15 2k86A16 ARG 222 HB2 0.27 -0.03 0.04 -0.04 1.90 2.14 2k86A16 ARG 222 HB3 0.57 0.08 0.05 -0.04 1.80 2.46 2k86A16 ARG 222 HG2 0.50 0.02 -0.13 -0.04 1.67 2.02 2k86A16 ARG 222 HG3 0.25 -0.04 -0.14 -0.04 1.67 1.70 2k86A16 ARG 222 HD2 0.25 0.00 -0.04 -0.04 3.22 3.40 2k86A16 ARG 222 HD3 0.42 -0.01 -0.06 -0.04 3.22 3.53 2k86A16 VAL 223 H 0.07 0.79 0.42 -0.55 8.24 8.97 2k86A16 VAL 223 HA 0.07 0.14 1.02 -0.75 4.13 4.61 2k86A16 VAL 223 HB 0.20 -0.06 -0.02 -0.04 2.12 2.20 2k86A16 VAL 223 HG13 0.18 0.13 0.03 -0.04 0.97 1.27 2k86A16 VAL 223 HG23 0.10 0.00 -0.39 -0.04 0.95 0.62 2k86A16 GLN 224 H 0.03 0.19 0.18 -0.55 8.47 8.33 2k86A16 GLN 224 HA -0.24 0.15 0.95 -0.75 4.36 4.46 2k86A16 GLN 224 HB2 -0.09 0.02 0.17 -0.04 2.15 2.21 2k86A16 GLN 224 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 2k86A16 GLN 224 HG2 0.01 -0.05 0.04 -0.04 2.40 2.35 2k86A16 GLN 224 HG3 -0.01 0.11 -0.31 -0.04 2.39 2.14 2k86A16 GLN 224 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2k86A16 GLN 224 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 2k86A16 ASN 225 H -0.22 0.23 0.15 -0.55 8.53 8.14 2k86A16 ASN 225 HA -0.09 0.09 0.69 -0.75 4.76 4.70 2k86A16 ASN 225 HB2 -0.22 0.08 0.02 -0.04 2.88 2.72 2k86A16 ASN 225 HB3 -0.15 -0.17 -0.05 -0.04 2.79 2.38 2k86A16 ASN 225 HD21 -1.75 0.06 -0.27 -0.04 7.03 5.03 2k86A16 ASN 225 HD22 -2.03 -0.06 -0.35 -0.04 7.74 5.25 2k86A16 GLU 226 H 0.24 0.15 0.13 -0.55 8.60 8.58 2k86A16 GLU 226 HA 0.06 0.12 0.45 -0.75 4.29 4.16 2k86A16 GLU 226 HB2 0.11 -0.08 0.06 -0.04 2.09 2.15 2k86A16 GLU 226 HB3 0.06 0.06 0.01 -0.04 1.99 2.08 2k86A16 GLU 226 HG2 0.07 0.03 0.03 -0.04 2.34 2.43 2k86A16 GLU 226 HG3 0.10 0.05 0.05 -0.04 2.34 2.50 2k86A16 GLY 227 H 0.07 -0.01 -0.18 -0.55 8.43 7.77 2k86A16 GLY 227 HA2 -0.00 0.11 0.23 -0.51 4.01 3.83 2k86A16 GLY 227 HA3 0.02 0.12 0.43 -0.51 4.01 4.07 2k86A16 THR 228 H -0.02 0.20 -0.11 -0.55 8.28 7.80 2k86A16 THR 228 HA 0.02 0.11 0.62 -0.75 4.39 4.39 2k86A16 THR 228 HB 0.09 0.17 -0.12 -0.04 4.32 4.42 2k86A16 THR 228 HG23 0.23 -0.06 0.01 -0.04 1.22 1.36 2k86A16 GLY 229 H -0.02 0.17 0.08 -0.55 8.43 8.12 2k86A16 GLY 229 HA2 -0.04 0.07 0.31 -0.51 4.01 3.85 2k86A16 GLY 229 HA3 -0.08 0.06 0.48 -0.51 4.01 3.97 2k86A16 LYS 230 H -0.10 0.14 -0.01 -0.55 8.42 7.89 2k86A16 LYS 230 HA -0.12 0.20 0.77 -0.75 4.32 4.42 2k86A16 LYS 230 HB2 -0.05 0.05 -0.16 -0.04 1.87 1.67 2k86A16 LYS 230 HB3 -0.05 -0.04 0.15 -0.04 1.79 1.81 2k86A16 LYS 230 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 2k86A16 LYS 230 HG3 -0.05 0.05 0.06 -0.04 1.46 1.47 2k86A16 LYS 230 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2k86A16 LYS 230 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 2k86A16 LYS 230 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2k86A16 LYS 230 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2k86A16 SER 231 H -0.29 0.20 -0.02 -0.55 8.46 7.80 2k86A16 SER 231 HA -0.16 0.19 0.67 -0.75 4.49 4.43 2k86A16 SER 231 HB2 -0.54 0.05 0.05 -0.04 3.95 3.46 2k86A16 SER 231 HB3 -0.28 -0.08 0.25 -0.04 3.93 3.78 2k86A16 SER 232 H -0.59 0.28 0.25 -0.55 8.46 7.87 2k86A16 SER 232 HA -0.75 0.04 0.48 -0.75 4.49 3.51 2k86A16 SER 232 HB2 -1.53 -0.10 -0.03 -0.04 3.95 2.25 2k86A16 SER 232 HB3 -0.88 0.26 0.15 -0.04 3.93 3.42 2k86A16 TRP 233 H -0.55 0.72 0.15 -0.55 7.97 7.75 2k86A16 TRP 233 HA -0.57 0.10 0.65 -0.75 4.62 4.04 2k86A16 TRP 233 HB2 -0.17 0.01 -0.18 -0.04 3.23 2.85 2k86A16 TRP 233 HB3 -0.16 -0.05 -0.42 -0.04 3.23 2.56 2k86A16 TRP 233 HD1 -0.12 0.12 -0.17 -0.04 7.22 7.01 2k86A16 TRP 233 HE1 -0.07 -0.11 0.01 -0.04 10.20 9.98 2k86A16 TRP 233 HE3 -0.10 -0.15 -0.13 -0.04 7.59 7.17 2k86A16 TRP 233 HZ2 -0.04 -0.03 -0.02 -0.04 7.44 7.30 2k86A16 TRP 233 HZ3 -0.01 -0.06 0.01 -0.04 7.13 7.03 2k86A16 TRP 233 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 2k86A16 TRP 234 H 0.10 0.69 0.29 -0.55 7.97 8.50 2k86A16 TRP 234 HA 0.14 0.16 1.17 -0.75 4.62 5.34 2k86A16 TRP 234 HB2 0.11 0.00 0.06 -0.04 3.23 3.36 2k86A16 TRP 234 HB3 0.09 0.04 0.06 -0.04 3.23 3.38 2k86A16 TRP 234 HD1 0.09 0.01 -0.10 -0.04 7.22 7.18 2k86A16 TRP 234 HE1 0.02 -0.34 0.13 -0.04 10.20 9.97 2k86A16 TRP 234 HE3 0.06 0.02 -0.04 -0.04 7.59 7.59 2k86A16 TRP 234 HZ2 -0.03 -0.04 -0.02 -0.04 7.44 7.31 2k86A16 TRP 234 HZ3 0.01 0.02 -0.08 -0.04 7.13 7.05 2k86A16 TRP 234 HH2 -0.02 0.03 -0.07 -0.04 7.19 7.08 2k86A16 ILE 235 H 0.34 0.61 0.40 -0.55 8.25 9.05 2k86A16 ILE 235 HA 0.18 0.18 0.78 -0.75 4.18 4.57 2k86A16 ILE 235 HB 0.06 0.22 0.17 -0.04 1.89 2.30 2k86A16 ILE 235 HG12 0.12 -0.04 -0.22 -0.04 1.49 1.30 2k86A16 ILE 235 HG13 0.10 -0.08 -0.93 -0.04 1.21 0.26 2k86A16 ILE 235 HG23 0.10 -0.03 -0.27 -0.04 0.93 0.69 2k86A16 ILE 235 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.76 2k86A16 ILE 236 H 0.07 0.23 0.18 -0.55 8.25 8.18 2k86A16 ILE 236 HA -0.26 0.10 1.06 -0.75 4.18 4.33 2k86A16 ILE 236 HB -0.15 -0.00 0.04 -0.04 1.89 1.74 2k86A16 ILE 236 HG12 -0.07 -0.02 0.02 -0.04 1.49 1.38 2k86A16 ILE 236 HG13 0.16 -0.09 -0.08 -0.04 1.21 1.16 2k86A16 ILE 236 HG23 -0.74 0.03 -0.01 -0.04 0.93 0.17 2k86A16 ILE 236 HD13 0.00 0.02 0.08 -0.04 0.88 0.94 2k86A16 ASN 237 H -0.19 0.59 -0.07 -0.55 8.53 8.32 2k86A16 ASN 237 HA -0.01 -0.02 0.32 -0.75 4.76 4.29 2k86A16 ASN 237 HB2 0.05 -0.06 -0.49 -0.04 2.88 2.33 2k86A16 ASN 237 HB3 -0.02 0.07 -0.23 -0.04 2.79 2.56 2k86A16 ASN 237 HD21 0.03 0.36 -0.00 -0.04 7.03 7.38 2k86A16 ASN 237 HD22 0.02 0.03 -0.11 -0.04 7.74 7.64 2k86A16 PRO 238 HA -0.06 0.16 0.53 -0.51 4.44 4.56 2k86A16 PRO 238 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 2k86A16 PRO 238 HB3 -0.04 0.07 0.06 -0.04 2.02 2.07 2k86A16 PRO 238 HG2 -0.02 -0.16 -0.01 -0.04 2.03 1.80 2k86A16 PRO 238 HG3 -0.03 0.11 0.07 -0.04 2.03 2.14 2k86A16 PRO 238 HD2 -0.01 -0.16 0.22 -0.04 3.68 3.69 2k86A16 PRO 238 HD3 -0.03 0.56 0.37 -0.04 3.65 4.51 2k86A16 ASP 239 H -0.02 0.01 -0.16 -0.55 8.40 7.69 2k86A16 ASP 239 HA -0.01 0.11 0.37 -0.75 4.63 4.35 2k86A16 ASP 239 HB2 -0.01 0.22 0.04 -0.04 2.71 2.92 2k86A16 ASP 239 HB3 -0.01 -0.11 -0.23 -0.04 2.70 2.31 2k86A16 GLY 240 H -0.01 0.15 -0.10 -0.55 8.43 7.93 2k86A16 GLY 240 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 2k86A16 GLY 240 HA3 0.00 0.09 0.40 -0.51 4.01 4.00 2k86A16 GLY 241 H 0.00 0.06 0.01 -0.55 8.43 7.96 2k86A16 GLY 241 HA2 -0.01 0.16 0.63 -0.51 4.01 4.28 2k86A16 GLY 241 HA3 -0.01 -0.00 0.40 -0.51 4.01 3.88 2k86A16 LYS 242 H 0.00 0.04 0.03 -0.55 8.42 7.94 2k86A16 LYS 242 HA -0.02 0.13 0.45 -0.75 4.32 4.13 2k86A16 LYS 242 HB2 0.02 -0.05 -0.10 -0.04 1.87 1.70 2k86A16 LYS 242 HB3 0.02 0.06 -0.14 -0.04 1.79 1.68 2k86A16 LYS 242 HG2 -0.04 -0.05 -0.15 -0.04 1.46 1.18 2k86A16 LYS 242 HG3 -0.06 -0.00 -0.02 -0.04 1.46 1.33 2k86A16 LYS 242 HD2 -0.02 -0.09 -0.06 -0.04 1.69 1.48 2k86A16 LYS 242 HD3 -0.08 0.32 -0.06 -0.04 1.68 1.83 2k86A16 LYS 242 HE2 -0.06 -0.02 -0.06 -0.04 2.99 2.81 2k86A16 LYS 242 HE3 -0.03 -0.22 -0.45 -0.04 2.99 2.24 2k86A16 SER 243 H 0.01 0.12 0.08 -0.55 8.46 8.12 2k86A16 SER 243 HA 0.02 0.16 0.68 -0.75 4.49 4.59 2k86A16 SER 243 HB2 0.02 -0.05 0.18 -0.04 3.95 4.07 2k86A16 SER 243 HB3 0.02 0.05 0.06 -0.04 3.93 4.01 2k86A16 GLY 244 H 0.03 0.28 0.04 -0.55 8.43 8.24 2k86A16 GLY 244 HA2 0.05 0.08 0.59 -0.51 4.01 4.22 2k86A16 GLY 244 HA3 0.07 0.02 0.22 -0.51 4.01 3.81 2k86A16 LYS 245 H 0.08 0.27 0.18 -0.55 8.42 8.38 2k86A16 LYS 245 HA 0.07 0.00 0.37 -0.75 4.32 4.00 2k86A16 LYS 245 HB2 0.04 0.15 0.26 -0.04 1.87 2.27 2k86A16 LYS 245 HB3 0.04 0.01 0.17 -0.04 1.79 1.98 2k86A16 LYS 245 HG2 0.05 0.05 0.03 -0.04 1.46 1.54 2k86A16 LYS 245 HG3 0.06 -0.06 0.06 -0.04 1.46 1.48 2k86A16 LYS 245 HD2 0.05 0.00 -0.11 -0.04 1.69 1.58 2k86A16 LYS 245 HD3 0.05 -0.18 -0.50 -0.04 1.68 1.01 2k86A16 LYS 245 HE2 0.03 0.06 -0.04 -0.04 2.99 3.01 2k86A16 LYS 245 HE3 0.03 0.02 -0.02 -0.04 2.99 2.99 2k86A16 ALA 246 H 0.06 0.04 -0.05 -0.55 8.40 7.90 2k86A16 ALA 246 HA 0.03 0.15 0.33 -0.75 4.34 4.10 2k86A16 ALA 246 HB3 0.03 0.01 0.05 -0.04 1.41 1.47 2k86A16 PRO 247 HA 0.03 0.08 0.29 -0.51 4.44 4.33 2k86A16 PRO 247 HB2 0.02 -0.02 0.04 -0.04 2.28 2.27 2k86A16 PRO 247 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 2k86A16 PRO 247 HG2 0.02 -0.02 0.05 -0.04 2.03 2.04 2k86A16 PRO 247 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 2k86A16 PRO 247 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2k86A16 PRO 247 HD3 0.02 0.35 0.30 -0.04 3.65 4.29 2k86A16 ARG 248 H 0.02 0.18 -0.33 -0.55 8.46 7.78 2k86A16 ARG 248 HA 0.02 0.14 0.70 -0.75 4.34 4.44 2k86A16 ARG 248 HB2 0.01 -0.04 -0.04 -0.04 1.90 1.79 2k86A16 ARG 248 HB3 0.01 0.09 -0.26 -0.04 1.80 1.60 2k86A16 ARG 248 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 2k86A16 ARG 248 HG3 0.01 -0.03 -0.16 -0.04 1.67 1.45 2k86A16 ARG 248 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 2k86A16 ARG 248 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 2k86A16 ARG 249 H 0.01 0.23 -0.08 -0.55 8.46 8.07 2k86A16 ARG 249 HA 0.01 0.14 0.45 -0.75 4.34 4.19 2k86A16 ARG 249 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 2k86A16 ARG 249 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 2k86A16 ARG 249 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 2k86A16 ARG 249 HG3 0.01 0.10 -0.01 -0.04 1.67 1.73 2k86A16 ARG 249 HD2 0.02 -0.16 -0.77 -0.04 3.22 2.27 2k86A16 ARG 249 HD3 0.03 -0.02 -0.15 -0.04 3.22 3.05 2k86A16 ARG 250 H 0.00 0.20 -0.09 -0.55 8.46 8.02 2k86A16 ARG 250 HA 0.00 0.05 0.71 -0.75 4.34 4.34 2k86A16 ARG 250 HB2 0.00 0.03 0.13 -0.04 1.90 2.03 2k86A16 ARG 250 HB3 0.00 0.05 0.02 -0.04 1.80 1.83 2k86A16 ARG 250 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2k86A16 ARG 250 HG3 0.01 -0.07 -0.05 -0.04 1.67 1.52 2k86A16 ARG 250 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2k86A16 ARG 250 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2k86A16 ALA 251 H 0.00 0.15 0.12 -0.55 8.40 8.13 2k86A16 ALA 251 HA -0.00 0.23 0.62 -0.75 4.34 4.44 2k86A16 ALA 251 HB3 0.00 0.02 0.04 -0.04 1.41 1.44