============================================================================= 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 -0.926 21.652 -7.345 -99.200 -91.000 TRP6 9 1.020 0.518 22.923 -5.969 -99.200 -91.000 TYR 14 0.840 1.603 12.240 6.701 -99.200 -91.000 TYR 36 0.840 13.188 10.010 2.305 -99.200 -91.000 TRP 38 1.040 11.384 4.859 -7.049 -99.200 -91.000 TRP6 38 1.020 11.493 5.526 -9.308 -99.200 -91.000 TYR 45 0.840 3.544 17.249 3.286 -99.200 -91.000 PHE 46 1.000 7.256 12.531 2.641 -99.200 -91.000 TRP 58 1.040 5.711 15.191 7.506 -99.200 -91.000 TRP6 58 1.020 6.854 16.305 9.241 -99.200 -91.000 HIS 64 0.900 -0.891 5.390 12.228 -99.200 -91.000 HIS 69 0.900 -5.444 4.418 4.123 -99.200 -91.000 PHE 72 1.000 -1.479 3.134 0.610 -99.200 -91.000 TRP 85 1.040 9.567 -6.234 -2.784 -99.200 -91.000 TRP6 85 1.020 11.355 -5.177 -3.884 -99.200 -91.000 TRP 86 1.040 7.067 -1.045 2.601 -99.200 -91.000 TRP6 86 1.020 6.197 -1.530 4.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k86A12 GLY -1 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 2k86A12 GLY -1 HA3 0.01 -0.07 0.19 -0.51 4.01 3.63 2k86A12 SER 0 H 0.01 0.15 0.02 -0.55 8.46 8.10 2k86A12 SER 0 HA 0.01 0.15 0.89 -0.75 4.49 4.78 2k86A12 SER 0 HB2 0.01 0.02 0.22 -0.04 3.95 4.15 2k86A12 SER 0 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 2k86A12 SER 151 H 0.01 0.39 0.02 -0.55 8.46 8.33 2k86A12 SER 151 HA 0.01 0.16 0.82 -0.75 4.49 4.72 2k86A12 SER 151 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2k86A12 SER 151 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 2k86A12 SER 152 H 0.01 -0.02 -0.07 -0.55 8.46 7.83 2k86A12 SER 152 HA 0.01 0.03 0.27 -0.75 4.49 4.05 2k86A12 SER 152 HB2 0.00 0.25 0.04 -0.04 3.95 4.20 2k86A12 SER 152 HB3 0.00 -0.19 0.17 -0.04 3.93 3.87 2k86A12 ARG 153 H 0.01 0.09 0.15 -0.55 8.46 8.15 2k86A12 ARG 153 HA 0.00 0.22 0.54 -0.75 4.34 4.35 2k86A12 ARG 153 HB2 0.01 0.02 0.20 -0.04 1.90 2.08 2k86A12 ARG 153 HB3 0.01 0.03 -0.04 -0.04 1.80 1.76 2k86A12 ARG 153 HG2 0.01 0.16 -0.07 -0.04 1.67 1.73 2k86A12 ARG 153 HG3 0.02 0.00 0.02 -0.04 1.67 1.67 2k86A12 ARG 153 HD2 0.01 0.02 -0.06 -0.04 3.22 3.16 2k86A12 ARG 153 HD3 0.01 -0.16 -0.01 -0.04 3.22 3.02 2k86A12 ARG 154 H -0.00 0.01 0.06 -0.55 8.46 7.97 2k86A12 ARG 154 HA -0.03 0.00 0.34 -0.75 4.34 3.90 2k86A12 ARG 154 HB2 -0.06 -0.06 0.10 -0.04 1.90 1.84 2k86A12 ARG 154 HB3 -0.02 0.05 -0.10 -0.04 1.80 1.69 2k86A12 ARG 154 HG2 -0.01 0.39 0.02 -0.04 1.67 2.03 2k86A12 ARG 154 HG3 -0.04 -0.15 -0.47 -0.04 1.67 0.97 2k86A12 ARG 154 HD2 -0.02 -0.07 -0.19 -0.04 3.22 2.91 2k86A12 ARG 154 HD3 -0.04 0.15 -0.14 -0.04 3.22 3.15 2k86A12 ASN 155 H -0.11 0.14 0.14 -0.55 8.53 8.16 2k86A12 ASN 155 HA 0.02 0.27 1.07 -0.75 4.76 5.37 2k86A12 ASN 155 HB2 -0.03 0.02 0.08 -0.04 2.88 2.91 2k86A12 ASN 155 HB3 0.03 0.10 0.10 -0.04 2.79 2.97 2k86A12 ASN 155 HD21 -2.16 -0.06 0.02 -0.04 7.03 4.78 2k86A12 ASN 155 HD22 -1.16 0.10 0.07 -0.04 7.74 6.70 2k86A12 ALA 156 H 0.06 0.31 0.10 -0.55 8.40 8.31 2k86A12 ALA 156 HA -0.02 0.07 0.13 -0.75 4.34 3.77 2k86A12 ALA 156 HB3 0.05 0.06 0.08 -0.04 1.41 1.56 2k86A12 TRP 157 H -0.07 -0.02 -0.76 -0.55 7.97 6.57 2k86A12 TRP 157 HA 0.03 0.32 1.01 -0.75 4.62 5.21 2k86A12 TRP 157 HB2 0.02 0.08 0.11 -0.04 3.23 3.40 2k86A12 TRP 157 HB3 0.02 0.01 -0.03 -0.04 3.23 3.19 2k86A12 TRP 157 HD1 0.01 -0.04 -0.05 -0.04 7.22 7.10 2k86A12 TRP 157 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 2k86A12 TRP 157 HE3 0.03 0.03 -0.11 -0.04 7.59 7.50 2k86A12 TRP 157 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 2k86A12 TRP 157 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 2k86A12 TRP 157 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2k86A12 GLY 158 H -0.54 0.26 0.09 -0.55 8.43 7.70 2k86A12 GLY 158 HA2 -0.23 0.24 1.05 -0.51 4.01 4.56 2k86A12 GLY 158 HA3 -1.03 0.03 0.28 -0.51 4.01 2.79 2k86A12 ASN 159 H -0.36 0.45 0.29 -0.55 8.53 8.37 2k86A12 ASN 159 HA -0.12 0.13 0.36 -0.75 4.76 4.38 2k86A12 ASN 159 HB2 -0.14 0.11 0.10 -0.04 2.88 2.91 2k86A12 ASN 159 HB3 -0.08 0.03 0.18 -0.04 2.79 2.88 2k86A12 ASN 159 HD21 -0.12 0.09 -0.04 -0.04 7.03 6.93 2k86A12 ASN 159 HD22 -0.12 0.02 0.01 -0.04 7.74 7.61 2k86A12 LEU 160 H -0.09 0.13 -1.11 -0.55 8.37 6.75 2k86A12 LEU 160 HA -0.03 0.02 0.46 -0.75 4.35 4.04 2k86A12 LEU 160 HB2 -0.02 0.01 -0.07 -0.04 1.64 1.52 2k86A12 LEU 160 HB3 -0.01 -0.05 -0.14 -0.04 1.64 1.40 2k86A12 LEU 160 HG -0.03 -0.19 -0.44 -0.04 1.64 0.94 2k86A12 LEU 160 HD13 0.06 0.08 -0.12 -0.04 0.93 0.90 2k86A12 LEU 160 HD23 0.01 0.05 -0.09 -0.04 0.89 0.81 2k86A12 SER 161 H -0.01 0.09 0.17 -0.55 8.46 8.16 2k86A12 SER 161 HA -0.09 0.23 0.55 -0.75 4.49 4.43 2k86A12 SER 161 HB2 0.05 -0.11 0.07 -0.04 3.95 3.92 2k86A12 SER 161 HB3 0.09 -0.03 0.16 -0.04 3.93 4.11 2k86A12 TYR 162 H 0.19 0.21 0.12 -0.55 8.29 8.26 2k86A12 TYR 162 HA 0.03 0.11 0.31 -0.75 4.56 4.26 2k86A12 TYR 162 HB2 0.00 -0.03 0.15 -0.04 3.06 3.14 2k86A12 TYR 162 HB3 0.02 0.05 0.02 -0.04 2.98 3.03 2k86A12 TYR 162 HD2 0.12 -0.01 0.06 -0.04 7.15 7.28 2k86A12 TYR 162 HE2 -0.00 0.01 0.05 -0.04 6.85 6.87 2k86A12 ALA 163 H 0.14 0.12 -0.13 -0.55 8.40 7.98 2k86A12 ALA 163 HA -0.05 0.09 0.19 -0.75 4.34 3.82 2k86A12 ALA 163 HB3 0.06 0.04 -0.00 -0.04 1.41 1.47 2k86A12 ASP 164 H 0.06 0.05 -0.51 -0.55 8.40 7.46 2k86A12 ASP 164 HA 0.05 0.11 0.34 -0.75 4.63 4.38 2k86A12 ASP 164 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 2k86A12 ASP 164 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 2k86A12 LEU 165 H 0.02 0.56 -0.21 -0.55 8.37 8.18 2k86A12 LEU 165 HA 0.01 0.05 0.33 -0.75 4.35 3.99 2k86A12 LEU 165 HB2 -0.04 0.10 0.09 -0.04 1.64 1.76 2k86A12 LEU 165 HB3 -0.06 -0.06 -0.02 -0.04 1.64 1.46 2k86A12 LEU 165 HG -0.07 0.26 -0.22 -0.04 1.64 1.57 2k86A12 LEU 165 HD13 -0.12 -0.03 -0.11 -0.04 0.93 0.63 2k86A12 LEU 165 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 2k86A12 ILE 166 H 0.03 0.55 -0.15 -0.55 8.25 8.13 2k86A12 ILE 166 HA -0.01 0.01 0.29 -0.75 4.18 3.72 2k86A12 ILE 166 HB 0.30 0.10 -0.04 -0.04 1.89 2.22 2k86A12 ILE 166 HG12 -0.02 -0.06 -0.03 -0.04 1.49 1.34 2k86A12 ILE 166 HG13 0.05 0.15 0.05 -0.04 1.21 1.42 2k86A12 ILE 166 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.80 2k86A12 ILE 166 HD13 -0.27 -0.03 -0.16 -0.04 0.88 0.38 2k86A12 THR 167 H 0.15 0.50 -0.28 -0.55 8.28 8.10 2k86A12 THR 167 HA 0.04 -0.03 0.24 -0.75 4.39 3.88 2k86A12 THR 167 HB 0.04 0.25 0.23 -0.04 4.32 4.81 2k86A12 THR 167 HG23 -0.05 -0.00 -0.15 -0.04 1.22 0.98 2k86A12 ARG 168 H 0.02 0.50 -0.21 -0.55 8.46 8.22 2k86A12 ARG 168 HA 0.00 0.00 0.30 -0.75 4.34 3.89 2k86A12 ARG 168 HB2 0.03 0.09 0.14 -0.04 1.90 2.12 2k86A12 ARG 168 HB3 0.04 -0.01 0.02 -0.04 1.80 1.81 2k86A12 ARG 168 HG2 0.03 0.26 0.04 -0.04 1.67 1.96 2k86A12 ARG 168 HG3 0.05 -0.06 -0.02 -0.04 1.67 1.59 2k86A12 ARG 168 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 2k86A12 ARG 168 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 2k86A12 ALA 169 H 0.02 0.51 -0.21 -0.55 8.40 8.17 2k86A12 ALA 169 HA 0.07 0.12 0.26 -0.75 4.34 4.04 2k86A12 ALA 169 HB3 0.09 -0.01 -0.00 -0.04 1.41 1.44 2k86A12 ILE 170 H 0.00 0.61 -0.10 -0.55 8.25 8.22 2k86A12 ILE 170 HA -0.11 -0.06 0.29 -0.75 4.18 3.55 2k86A12 ILE 170 HB -0.00 0.08 0.12 -0.04 1.89 2.05 2k86A12 ILE 170 HG12 0.11 -0.04 -0.08 -0.04 1.49 1.44 2k86A12 ILE 170 HG13 0.08 0.23 -0.03 -0.04 1.21 1.45 2k86A12 ILE 170 HG23 -0.02 -0.09 -0.04 -0.04 0.93 0.75 2k86A12 ILE 170 HD13 0.21 -0.07 -0.32 -0.04 0.88 0.65 2k86A12 GLU 171 H -0.07 0.76 -0.09 -0.55 8.60 8.65 2k86A12 GLU 171 HA -0.11 0.04 0.53 -0.75 4.29 4.00 2k86A12 GLU 171 HB2 -0.05 0.08 0.08 -0.04 2.09 2.16 2k86A12 GLU 171 HB3 -0.06 -0.05 0.08 -0.04 1.99 1.92 2k86A12 GLU 171 HG2 -0.08 -0.05 0.01 -0.04 2.34 2.18 2k86A12 GLU 171 HG3 -0.06 0.21 0.05 -0.04 2.34 2.49 2k86A12 SER 172 H -0.13 0.32 -0.39 -0.55 8.46 7.71 2k86A12 SER 172 HA -0.12 0.09 0.63 -0.75 4.49 4.34 2k86A12 SER 172 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 2k86A12 SER 172 HB3 -0.02 0.06 0.12 -0.04 3.93 4.05 2k86A12 SER 173 H -0.38 0.18 -0.76 -0.55 8.46 6.94 2k86A12 SER 173 HA -2.01 0.10 0.48 -0.75 4.49 2.30 2k86A12 SER 173 HB2 -0.84 -0.13 0.08 -0.04 3.95 3.02 2k86A12 SER 173 HB3 -0.63 0.20 0.08 -0.04 3.93 3.54 2k86A12 PRO 174 HA -0.12 0.20 0.53 -0.51 4.44 4.54 2k86A12 PRO 174 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 2k86A12 PRO 174 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 2k86A12 PRO 174 HG2 0.07 0.00 0.13 -0.04 2.03 2.19 2k86A12 PRO 174 HG3 0.28 0.06 0.10 -0.04 2.03 2.43 2k86A12 PRO 174 HD2 -0.22 -0.04 0.21 -0.04 3.68 3.59 2k86A12 PRO 174 HD3 -0.56 0.16 0.22 -0.04 3.65 3.43 2k86A12 ASP 175 H -0.17 0.09 0.09 -0.55 8.40 7.86 2k86A12 ASP 175 HA -0.14 0.27 0.80 -0.75 4.63 4.81 2k86A12 ASP 175 HB2 -0.19 -0.02 -0.01 -0.04 2.71 2.45 2k86A12 ASP 175 HB3 -0.31 0.00 0.07 -0.04 2.70 2.42 2k86A12 LYS 176 H -0.19 0.05 -0.19 -0.55 8.42 7.53 2k86A12 LYS 176 HA -0.14 0.31 0.31 -0.75 4.32 4.05 2k86A12 LYS 176 HB2 -0.10 0.09 0.08 -0.04 1.87 1.90 2k86A12 LYS 176 HB3 -0.09 -0.07 0.12 -0.04 1.79 1.71 2k86A12 LYS 176 HG2 -0.12 -0.04 -0.58 -0.04 1.46 0.67 2k86A12 LYS 176 HG3 -0.09 -0.05 -0.11 -0.04 1.46 1.17 2k86A12 LYS 176 HD2 -0.11 -0.10 0.03 -0.04 1.69 1.47 2k86A12 LYS 176 HD3 -0.16 0.14 0.01 -0.04 1.68 1.63 2k86A12 LYS 176 HE2 -0.14 0.33 0.01 -0.04 2.99 3.15 2k86A12 LYS 176 HE3 -0.14 0.04 -0.21 -0.04 2.99 2.64 2k86A12 ARG 177 H -0.16 0.03 -0.67 -0.55 8.46 7.11 2k86A12 ARG 177 HA 0.09 0.37 0.61 -0.75 4.34 4.65 2k86A12 ARG 177 HB2 -0.00 -0.10 -0.20 -0.04 1.90 1.55 2k86A12 ARG 177 HB3 -0.10 0.06 -0.16 -0.04 1.80 1.55 2k86A12 ARG 177 HG2 -0.35 0.18 -0.14 -0.04 1.67 1.31 2k86A12 ARG 177 HG3 -0.79 -0.08 -0.02 -0.04 1.67 0.75 2k86A12 ARG 177 HD2 -1.34 -0.05 -0.13 -0.04 3.22 1.67 2k86A12 ARG 177 HD3 -0.36 0.01 -0.10 -0.04 3.22 2.73 2k86A12 LEU 178 H 0.32 0.70 0.23 -0.55 8.37 9.07 2k86A12 LEU 178 HA 0.61 0.11 0.82 -0.75 4.35 5.13 2k86A12 LEU 178 HB2 0.27 0.04 -0.10 -0.04 1.64 1.81 2k86A12 LEU 178 HB3 0.36 -0.10 -0.07 -0.04 1.64 1.79 2k86A12 LEU 178 HG -0.01 0.08 -0.21 -0.04 1.64 1.45 2k86A12 LEU 178 HD13 0.08 0.08 -0.14 -0.04 0.93 0.92 2k86A12 LEU 178 HD23 -0.04 -0.02 -0.28 -0.04 0.89 0.50 2k86A12 THR 179 H 0.39 0.11 0.18 -0.55 8.28 8.41 2k86A12 THR 179 HA 0.57 0.29 0.63 -0.75 4.39 5.12 2k86A12 THR 179 HB 0.18 0.02 0.15 -0.04 4.32 4.63 2k86A12 THR 179 HG23 -0.19 0.16 0.09 -0.04 1.22 1.24 2k86A12 LEU 180 H 0.41 0.29 0.13 -0.55 8.37 8.66 2k86A12 LEU 180 HA -0.14 0.13 0.28 -0.75 4.35 3.87 2k86A12 LEU 180 HB2 -0.22 0.06 0.14 -0.04 1.64 1.58 2k86A12 LEU 180 HB3 -0.10 0.03 -0.04 -0.04 1.64 1.49 2k86A12 LEU 180 HG -0.35 0.06 -0.03 -0.04 1.64 1.28 2k86A12 LEU 180 HD13 -0.20 -0.01 0.00 -0.04 0.93 0.69 2k86A12 LEU 180 HD23 -1.47 0.02 -0.05 -0.04 0.89 -0.66 2k86A12 SER 181 H 0.12 0.07 -0.21 -0.55 8.46 7.90 2k86A12 SER 181 HA 0.10 0.14 0.39 -0.75 4.49 4.35 2k86A12 SER 181 HB2 0.09 -0.03 0.07 -0.04 3.95 4.04 2k86A12 SER 181 HB3 0.08 0.08 0.03 -0.04 3.93 4.07 2k86A12 GLN 182 H 0.20 0.03 -0.22 -0.55 8.47 7.93 2k86A12 GLN 182 HA 0.18 0.15 0.51 -0.75 4.36 4.44 2k86A12 GLN 182 HB2 0.47 0.08 0.07 -0.04 2.15 2.73 2k86A12 GLN 182 HB3 0.22 0.03 0.08 -0.04 2.02 2.31 2k86A12 GLN 182 HG2 0.26 -0.09 0.14 -0.04 2.40 2.67 2k86A12 GLN 182 HG3 0.37 0.17 0.08 -0.04 2.39 2.97 2k86A12 GLN 182 HE21 0.58 0.03 0.03 -0.04 6.97 7.57 2k86A12 GLN 182 HE22 0.47 0.07 0.07 -0.04 7.69 8.26 2k86A12 ILE 183 H 0.24 0.61 -0.30 -0.55 8.25 8.25 2k86A12 ILE 183 HA 0.27 0.07 0.39 -0.75 4.18 4.16 2k86A12 ILE 183 HB 0.07 0.04 0.02 -0.04 1.89 1.98 2k86A12 ILE 183 HG12 0.17 0.00 -0.12 -0.04 1.49 1.49 2k86A12 ILE 183 HG13 0.24 0.21 -0.26 -0.04 1.21 1.35 2k86A12 ILE 183 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2k86A12 ILE 183 HD13 0.13 -0.00 -0.16 -0.04 0.88 0.80 2k86A12 TYR 184 H 0.22 0.47 -0.29 -0.55 8.29 8.14 2k86A12 TYR 184 HA -0.06 -0.01 0.33 -0.75 4.56 4.06 2k86A12 TYR 184 HB2 0.04 -0.03 0.12 -0.04 3.06 3.16 2k86A12 TYR 184 HB3 0.06 0.18 0.26 -0.04 2.98 3.44 2k86A12 TYR 184 HD2 0.16 -0.01 0.01 -0.04 7.15 7.27 2k86A12 TYR 184 HE2 0.17 0.09 0.03 -0.04 6.85 7.10 2k86A12 GLU 185 H 0.19 0.46 -0.14 -0.55 8.60 8.55 2k86A12 GLU 185 HA -0.23 0.08 0.41 -0.75 4.29 3.80 2k86A12 GLU 185 HB2 -0.13 0.02 0.01 -0.04 2.09 1.94 2k86A12 GLU 185 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 2k86A12 GLU 185 HG2 0.11 0.20 0.19 -0.04 2.34 2.80 2k86A12 GLU 185 HG3 -0.10 0.10 0.13 -0.04 2.34 2.44 2k86A12 TRP 186 H 0.18 0.69 -0.07 -0.55 7.97 8.23 2k86A12 TRP 186 HA 0.00 0.02 0.35 -0.75 4.62 4.24 2k86A12 TRP 186 HB2 0.03 0.03 0.12 -0.04 3.23 3.38 2k86A12 TRP 186 HB3 0.02 0.05 -0.06 -0.04 3.23 3.20 2k86A12 TRP 186 HD1 0.09 -0.05 -0.15 -0.04 7.22 7.07 2k86A12 TRP 186 HE1 0.08 -0.09 0.02 -0.04 10.20 10.17 2k86A12 TRP 186 HE3 0.01 -0.02 0.03 -0.04 7.59 7.57 2k86A12 TRP 186 HZ2 0.04 -0.07 0.04 -0.04 7.44 7.40 2k86A12 TRP 186 HZ3 0.01 0.01 0.05 -0.04 7.13 7.16 2k86A12 TRP 186 HH2 0.02 -0.02 0.02 -0.04 7.19 7.16 2k86A12 MET 187 H 0.11 0.58 -0.44 -0.55 8.47 8.18 2k86A12 MET 187 HA 0.06 0.02 0.56 -0.75 4.52 4.41 2k86A12 MET 187 HB2 -0.13 0.27 0.15 -0.04 2.15 2.40 2k86A12 MET 187 HB3 -0.17 -0.05 -0.02 -0.04 2.03 1.75 2k86A12 MET 187 HG2 -0.05 -0.04 0.02 -0.04 2.63 2.51 2k86A12 MET 187 HG3 -0.09 0.04 -0.08 -0.04 2.56 2.40 2k86A12 MET 187 HE3 -0.67 0.01 -0.16 -0.04 2.10 1.24 2k86A12 VAL 188 H -0.14 0.59 0.02 -0.55 8.24 8.16 2k86A12 VAL 188 HA -0.01 -0.07 0.07 -0.75 4.13 3.37 2k86A12 VAL 188 HB -0.17 0.06 0.09 -0.04 2.12 2.05 2k86A12 VAL 188 HG13 -0.07 -0.00 0.01 -0.04 0.97 0.86 2k86A12 VAL 188 HG23 -0.41 0.15 0.07 -0.04 0.95 0.72 2k86A12 ARG 189 H -0.02 0.37 -0.71 -0.55 8.46 7.54 2k86A12 ARG 189 HA -0.03 -0.03 0.44 -0.75 4.34 3.96 2k86A12 ARG 189 HB2 0.11 0.28 0.09 -0.04 1.90 2.34 2k86A12 ARG 189 HB3 0.01 -0.08 0.02 -0.04 1.80 1.71 2k86A12 ARG 189 HG2 -0.12 0.27 -0.02 -0.04 1.67 1.75 2k86A12 ARG 189 HG3 -0.33 -0.08 -0.03 -0.04 1.67 1.18 2k86A12 ARG 189 HD2 -0.11 -0.00 -0.11 -0.04 3.22 2.96 2k86A12 ARG 189 HD3 -0.24 -0.11 -0.11 -0.04 3.22 2.72 2k86A12 CYS 190 H 0.07 0.53 -0.00 -0.55 8.50 8.55 2k86A12 CYS 190 HA 0.06 0.15 0.90 -0.75 4.58 4.93 2k86A12 CYS 190 HB2 0.10 -0.01 -0.09 -0.04 2.97 2.93 2k86A12 CYS 190 HB3 0.10 0.03 0.05 -0.04 2.97 3.11 2k86A12 VAL 191 H 0.07 0.66 0.18 -0.55 8.24 8.61 2k86A12 VAL 191 HA 0.11 0.03 0.29 -0.75 4.13 3.80 2k86A12 VAL 191 HB 0.06 0.10 0.00 -0.04 2.12 2.24 2k86A12 VAL 191 HG13 0.12 -0.03 -0.53 -0.04 0.97 0.49 2k86A12 VAL 191 HG23 0.16 -0.07 -0.03 -0.04 0.95 0.97 2k86A12 PRO 192 HA 0.12 0.23 0.77 -0.51 4.44 5.05 2k86A12 PRO 192 HB2 0.21 -0.03 0.13 -0.04 2.28 2.55 2k86A12 PRO 192 HB3 0.30 0.09 0.19 -0.04 2.02 2.55 2k86A12 PRO 192 HG2 0.19 -0.14 0.26 -0.04 2.03 2.29 2k86A12 PRO 192 HG3 0.26 0.65 0.32 -0.04 2.03 3.22 2k86A12 PRO 192 HD2 0.16 -0.03 0.23 -0.04 3.68 4.00 2k86A12 PRO 192 HD3 0.16 0.27 0.19 -0.04 3.65 4.23 2k86A12 TYR 193 H 0.25 0.23 0.12 -0.55 8.29 8.34 2k86A12 TYR 193 HA -0.05 0.08 0.22 -0.75 4.56 4.06 2k86A12 TYR 193 HB2 0.03 0.11 0.16 -0.04 3.06 3.32 2k86A12 TYR 193 HB3 0.19 -0.04 0.08 -0.04 2.98 3.16 2k86A12 TYR 193 HD2 -0.22 0.04 -0.11 -0.04 7.15 6.81 2k86A12 TYR 193 HE2 -0.27 -0.01 -0.01 -0.04 6.85 6.52 2k86A12 PHE 194 H 0.40 0.13 -0.31 -0.55 8.34 8.01 2k86A12 PHE 194 HA 0.00 0.01 0.34 -0.75 4.62 4.22 2k86A12 PHE 194 HB2 0.04 -0.00 -0.10 -0.04 3.15 3.05 2k86A12 PHE 194 HB3 -0.04 0.10 -0.02 -0.04 3.06 3.05 2k86A12 PHE 194 HD2 0.17 0.01 -0.11 -0.04 7.28 7.31 2k86A12 PHE 194 HE2 0.20 -0.01 -0.07 -0.04 7.38 7.45 2k86A12 PHE 194 HZ 0.40 0.05 -0.25 -0.04 7.32 7.48 2k86A12 LYS 195 H 0.05 0.41 -0.71 -0.55 8.42 7.62 2k86A12 LYS 195 HA -0.00 0.18 0.63 -0.75 4.32 4.37 2k86A12 LYS 195 HB2 -0.00 0.31 0.16 -0.04 1.87 2.30 2k86A12 LYS 195 HB3 -0.03 -0.07 0.01 -0.04 1.79 1.66 2k86A12 LYS 195 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2k86A12 LYS 195 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 2k86A12 LYS 195 HD2 0.02 -0.08 -0.07 -0.04 1.69 1.52 2k86A12 LYS 195 HD3 0.05 0.16 -0.12 -0.04 1.68 1.73 2k86A12 LYS 195 HE2 0.03 0.09 -0.27 -0.04 2.99 2.80 2k86A12 LYS 195 HE3 0.03 -0.10 -0.05 -0.04 2.99 2.83 2k86A12 ASP 196 H -0.14 0.30 0.01 -0.55 8.40 8.03 2k86A12 ASP 196 HA -0.13 0.10 0.31 -0.75 4.63 4.16 2k86A12 ASP 196 HB2 -0.19 0.02 0.12 -0.04 2.71 2.62 2k86A12 ASP 196 HB3 -0.35 0.09 0.17 -0.04 2.70 2.57 2k86A12 LYS 197 H -0.29 0.22 -0.20 -0.55 8.42 7.60 2k86A12 LYS 197 HA -0.37 0.07 0.31 -0.75 4.32 3.59 2k86A12 LYS 197 HB2 -0.90 -0.00 -0.06 -0.04 1.87 0.87 2k86A12 LYS 197 HB3 -0.68 0.01 0.05 -0.04 1.79 1.13 2k86A12 LYS 197 HG2 -0.70 0.36 0.03 -0.04 1.46 1.11 2k86A12 LYS 197 HG3 -1.20 -0.06 -0.06 -0.04 1.46 0.10 2k86A12 LYS 197 HD2 -2.21 -0.05 -0.02 -0.04 1.69 -0.62 2k86A12 LYS 197 HD3 -0.84 -0.04 -0.24 -0.04 1.68 0.52 2k86A12 LYS 197 HE2 -0.90 0.11 0.04 -0.04 2.99 2.19 2k86A12 LYS 197 HE3 -1.26 -0.02 -0.01 -0.04 2.99 1.66 2k86A12 GLY 198 H -0.05 0.26 -1.20 -0.55 8.43 6.89 2k86A12 GLY 198 HA2 0.24 0.01 0.68 -0.51 4.01 4.42 2k86A12 GLY 198 HA3 0.01 0.14 0.31 -0.51 4.01 3.96 2k86A12 ASP 199 H -0.03 0.37 -0.35 -0.55 8.40 7.85 2k86A12 ASP 199 HA 0.04 0.12 0.92 -0.75 4.63 4.95 2k86A12 ASP 199 HB2 -0.02 0.06 -0.05 -0.04 2.71 2.67 2k86A12 ASP 199 HB3 -0.05 0.13 0.16 -0.04 2.70 2.90 2k86A12 SER 200 H 0.03 0.15 0.12 -0.55 8.46 8.21 2k86A12 SER 200 HA 0.02 0.07 0.31 -0.75 4.49 4.14 2k86A12 SER 200 HB2 -0.02 0.25 -0.12 -0.04 3.95 4.02 2k86A12 SER 200 HB3 0.01 -0.14 0.19 -0.04 3.93 3.95 2k86A12 ASN 201 H 0.03 0.19 0.16 -0.55 8.53 8.36 2k86A12 ASN 201 HA 0.05 0.05 0.31 -0.75 4.76 4.42 2k86A12 ASN 201 HB2 0.07 0.01 0.09 -0.04 2.88 3.01 2k86A12 ASN 201 HB3 0.09 0.04 -0.03 -0.04 2.79 2.85 2k86A12 ASN 201 HD21 0.03 -0.15 0.04 -0.04 7.03 6.91 2k86A12 ASN 201 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 2k86A12 SER 202 H 0.04 0.17 -0.37 -0.55 8.46 7.76 2k86A12 SER 202 HA 0.45 -0.03 0.36 -0.75 4.49 4.51 2k86A12 SER 202 HB2 -0.14 0.33 0.02 -0.04 3.95 4.11 2k86A12 SER 202 HB3 -0.59 -0.09 0.07 -0.04 3.93 3.28 2k86A12 SER 203 H 0.09 0.50 -0.53 -0.55 8.46 7.98 2k86A12 SER 203 HA 0.30 0.29 0.48 -0.75 4.49 4.81 2k86A12 SER 203 HB2 0.12 0.13 -0.09 -0.04 3.95 4.08 2k86A12 SER 203 HB3 0.01 -0.16 0.09 -0.04 3.93 3.84 2k86A12 ALA 204 H 0.04 0.23 -0.07 -0.55 8.40 8.05 2k86A12 ALA 204 HA 0.00 0.03 0.32 -0.75 4.34 3.94 2k86A12 ALA 204 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2k86A12 GLY 205 H 0.21 0.40 -1.44 -0.55 8.43 7.06 2k86A12 GLY 205 HA2 0.08 0.18 0.65 -0.51 4.01 4.41 2k86A12 GLY 205 HA3 0.39 0.05 0.25 -0.51 4.01 4.19 2k86A12 TRP 206 H 0.70 0.87 0.29 -0.55 7.97 9.29 2k86A12 TRP 206 HA 0.24 0.07 0.50 -0.75 4.62 4.68 2k86A12 TRP 206 HB2 -0.23 0.26 0.25 -0.04 3.23 3.46 2k86A12 TRP 206 HB3 0.01 -0.04 0.07 -0.04 3.23 3.23 2k86A12 TRP 206 HD1 -0.08 -0.03 0.00 -0.04 7.22 7.06 2k86A12 TRP 206 HE1 0.25 0.01 -0.01 -0.04 10.20 10.41 2k86A12 TRP 206 HE3 0.01 -0.01 0.16 -0.04 7.59 7.70 2k86A12 TRP 206 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.43 2k86A12 TRP 206 HZ3 -0.00 -0.02 -0.06 -0.04 7.13 7.01 2k86A12 TRP 206 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 2k86A12 LYS 207 H 0.41 0.55 0.11 -0.55 8.42 8.94 2k86A12 LYS 207 HA 0.32 0.06 0.65 -0.75 4.32 4.60 2k86A12 LYS 207 HB2 0.37 0.01 0.11 -0.04 1.87 2.31 2k86A12 LYS 207 HB3 0.10 0.28 0.14 -0.04 1.79 2.27 2k86A12 LYS 207 HG2 -0.02 -0.08 0.00 -0.04 1.46 1.32 2k86A12 LYS 207 HG3 0.03 0.05 -0.05 -0.04 1.46 1.45 2k86A12 LYS 207 HD2 -0.04 0.02 -0.38 -0.04 1.69 1.26 2k86A12 LYS 207 HD3 -0.08 -0.07 -0.17 -0.04 1.68 1.32 2k86A12 LYS 207 HE2 -0.22 -0.00 -0.14 -0.04 2.99 2.59 2k86A12 LYS 207 HE3 -0.17 0.07 -0.23 -0.04 2.99 2.62 2k86A12 ASN 208 H 0.09 0.14 -0.61 -0.55 8.53 7.61 2k86A12 ASN 208 HA -0.04 0.08 0.29 -0.75 4.76 4.34 2k86A12 ASN 208 HB2 -0.04 -0.03 0.05 -0.04 2.88 2.82 2k86A12 ASN 208 HB3 -0.01 0.12 -0.08 -0.04 2.79 2.78 2k86A12 ASN 208 HD21 -0.11 -0.02 -0.09 -0.04 7.03 6.77 2k86A12 ASN 208 HD22 -0.08 -0.05 -0.14 -0.04 7.74 7.42 2k86A12 SER 209 H -0.03 0.36 -0.37 -0.55 8.46 7.87 2k86A12 SER 209 HA -0.19 0.09 0.40 -0.75 4.49 4.03 2k86A12 SER 209 HB2 -0.30 0.14 0.12 -0.04 3.95 3.87 2k86A12 SER 209 HB3 -0.25 0.10 0.16 -0.04 3.93 3.89 2k86A12 ILE 210 H 0.05 0.47 -0.24 -0.55 8.25 7.97 2k86A12 ILE 210 HA -0.05 -0.07 0.34 -0.75 4.18 3.65 2k86A12 ILE 210 HB 0.12 0.10 0.27 -0.04 1.89 2.33 2k86A12 ILE 210 HG12 0.10 -0.09 -0.03 -0.04 1.49 1.43 2k86A12 ILE 210 HG13 0.50 0.05 0.05 -0.04 1.21 1.76 2k86A12 ILE 210 HG23 -0.15 -0.01 -0.16 -0.04 0.93 0.57 2k86A12 ILE 210 HD13 -0.07 -0.00 -0.07 -0.04 0.88 0.70 2k86A12 ARG 211 H -0.12 0.43 -0.48 -0.55 8.46 7.74 2k86A12 ARG 211 HA -0.35 -0.01 0.19 -0.75 4.34 3.42 2k86A12 ARG 211 HB2 -0.10 0.21 0.04 -0.04 1.90 2.01 2k86A12 ARG 211 HB3 -0.18 -0.03 0.03 -0.04 1.80 1.57 2k86A12 ARG 211 HG2 -0.40 -0.10 0.01 -0.04 1.67 1.14 2k86A12 ARG 211 HG3 -0.16 0.37 0.11 -0.04 1.67 1.95 2k86A12 ARG 211 HD2 -0.12 -0.03 -0.01 -0.04 3.22 3.02 2k86A12 ARG 211 HD3 -0.11 -0.07 -0.06 -0.04 3.22 2.94 2k86A12 HIS 212 H -0.04 0.36 -0.54 -0.55 8.41 7.65 2k86A12 HIS 212 HA -0.08 0.09 0.45 -0.75 4.63 4.34 2k86A12 HIS 212 HB2 -0.12 0.00 0.10 -0.04 3.26 3.20 2k86A12 HIS 212 HB3 -0.18 0.25 0.17 -0.04 3.20 3.39 2k86A12 HIS 212 HD2 -0.07 0.01 0.02 -0.04 6.97 6.89 2k86A12 HIS 212 HE1 -0.10 -0.02 -0.03 -0.04 7.75 7.56 2k86A12 ASN 213 H -0.13 0.37 -0.19 -0.55 8.53 8.04 2k86A12 ASN 213 HA -0.19 0.06 0.28 -0.75 4.76 4.15 2k86A12 ASN 213 HB2 -0.17 0.16 0.11 -0.04 2.88 2.94 2k86A12 ASN 213 HB3 -0.08 -0.10 0.02 -0.04 2.79 2.59 2k86A12 ASN 213 HD21 -0.09 0.01 0.00 -0.04 7.03 6.91 2k86A12 ASN 213 HD22 0.04 0.00 0.03 -0.04 7.74 7.77 2k86A12 LEU 214 H -0.23 0.41 -0.21 -0.55 8.37 7.80 2k86A12 LEU 214 HA -0.46 0.03 0.47 -0.75 4.35 3.64 2k86A12 LEU 214 HB2 -0.08 0.14 0.02 -0.04 1.64 1.68 2k86A12 LEU 214 HB3 0.18 0.01 -0.04 -0.04 1.64 1.75 2k86A12 LEU 214 HG -0.36 -0.02 -0.06 -0.04 1.64 1.16 2k86A12 LEU 214 HD13 -0.31 -0.02 -0.14 -0.04 0.93 0.41 2k86A12 LEU 214 HD23 0.20 -0.00 -0.09 -0.04 0.89 0.96 2k86A12 SER 215 H -0.10 0.27 -0.67 -0.55 8.46 7.42 2k86A12 SER 215 HA 0.04 0.13 0.58 -0.75 4.49 4.49 2k86A12 SER 215 HB2 -0.07 0.13 0.15 -0.04 3.95 4.11 2k86A12 SER 215 HB3 0.01 -0.07 0.16 -0.04 3.93 3.99 2k86A12 LEU 216 H -0.10 0.29 -0.54 -0.55 8.37 7.47 2k86A12 LEU 216 HA -0.22 0.14 0.79 -0.75 4.35 4.31 2k86A12 LEU 216 HB2 -0.39 0.10 0.10 -0.04 1.64 1.41 2k86A12 LEU 216 HB3 -0.45 -0.08 0.12 -0.04 1.64 1.19 2k86A12 LEU 216 HG -0.53 0.36 -0.18 -0.04 1.64 1.24 2k86A12 LEU 216 HD13 -0.26 -0.05 -0.06 -0.04 0.93 0.52 2k86A12 LEU 216 HD23 -0.57 0.01 -0.07 -0.04 0.89 0.21 2k86A12 HIS 217 H 0.07 0.30 -0.16 -0.55 8.41 8.07 2k86A12 HIS 217 HA 0.05 0.17 0.99 -0.75 4.63 5.09 2k86A12 HIS 217 HB2 0.30 0.11 0.05 -0.04 3.26 3.68 2k86A12 HIS 217 HB3 0.23 -0.26 0.09 -0.04 3.20 3.21 2k86A12 HIS 217 HD2 0.09 0.00 0.01 -0.04 6.97 7.02 2k86A12 HIS 217 HE1 -0.02 -0.12 -0.01 -0.04 7.75 7.56 2k86A12 SER 218 H 0.14 0.20 0.20 -0.55 8.46 8.46 2k86A12 SER 218 HA 0.11 0.32 0.90 -0.75 4.49 5.06 2k86A12 SER 218 HB2 0.06 -0.01 0.06 -0.04 3.95 4.02 2k86A12 SER 218 HB3 0.05 0.04 0.15 -0.04 3.93 4.13 2k86A12 ARG 219 H 0.24 -0.06 -0.02 -0.55 8.46 8.07 2k86A12 ARG 219 HA -0.01 0.24 0.53 -0.75 4.34 4.35 2k86A12 ARG 219 HB2 0.09 -0.03 0.11 -0.04 1.90 2.03 2k86A12 ARG 219 HB3 0.10 -0.03 -0.00 -0.04 1.80 1.82 2k86A12 ARG 219 HG2 -0.31 -0.00 0.13 -0.04 1.67 1.45 2k86A12 ARG 219 HG3 -0.09 0.06 0.08 -0.04 1.67 1.68 2k86A12 ARG 219 HD2 -0.18 -0.05 -0.06 -0.04 3.22 2.89 2k86A12 ARG 219 HD3 -0.15 0.01 -0.02 -0.04 3.22 3.01 2k86A12 PHE 220 H 0.27 0.24 -0.64 -0.55 8.34 7.66 2k86A12 PHE 220 HA 0.04 -0.10 1.00 -0.75 4.62 4.81 2k86A12 PHE 220 HB2 0.10 0.13 0.11 -0.04 3.15 3.45 2k86A12 PHE 220 HB3 0.12 0.06 0.07 -0.04 3.06 3.27 2k86A12 PHE 220 HD2 0.00 -0.01 -0.20 -0.04 7.28 7.03 2k86A12 PHE 220 HE2 -0.22 -0.06 -0.13 -0.04 7.38 6.93 2k86A12 PHE 220 HZ -0.08 0.18 0.02 -0.04 7.32 7.40 2k86A12 MET 221 H 0.18 0.59 0.19 -0.55 8.47 8.87 2k86A12 MET 221 HA 0.14 0.22 0.74 -0.75 4.52 4.86 2k86A12 MET 221 HB2 0.05 0.00 0.04 -0.04 2.15 2.20 2k86A12 MET 221 HB3 0.06 0.12 -0.18 -0.04 2.03 1.98 2k86A12 MET 221 HG2 0.01 -0.02 -0.18 -0.04 2.63 2.41 2k86A12 MET 221 HG3 0.05 -0.06 -0.20 -0.04 2.56 2.31 2k86A12 MET 221 HE3 0.00 -0.02 -0.09 -0.04 2.10 1.96 2k86A12 ARG 222 H 0.06 0.23 0.15 -0.55 8.46 8.35 2k86A12 ARG 222 HA 0.01 0.11 1.13 -0.75 4.34 4.84 2k86A12 ARG 222 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.90 2k86A12 ARG 222 HB3 -0.37 0.07 0.04 -0.04 1.80 1.50 2k86A12 ARG 222 HG2 0.28 -0.00 -0.07 -0.04 1.67 1.83 2k86A12 ARG 222 HG3 0.23 -0.07 -0.39 -0.04 1.67 1.39 2k86A12 ARG 222 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 2k86A12 ARG 222 HD3 0.48 0.02 -0.13 -0.04 3.22 3.56 2k86A12 VAL 223 H -0.02 0.55 0.28 -0.55 8.24 8.50 2k86A12 VAL 223 HA 0.01 0.08 0.70 -0.75 4.13 4.18 2k86A12 VAL 223 HB 0.15 -0.05 -0.06 -0.04 2.12 2.12 2k86A12 VAL 223 HG13 0.05 0.09 -0.07 -0.04 0.97 1.00 2k86A12 VAL 223 HG23 0.01 0.01 -0.33 -0.04 0.95 0.60 2k86A12 GLN 224 H 0.05 0.13 0.21 -0.55 8.47 8.31 2k86A12 GLN 224 HA -0.04 0.09 0.68 -0.75 4.36 4.34 2k86A12 GLN 224 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 2k86A12 GLN 224 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2k86A12 GLN 224 HG2 -0.01 0.05 0.01 -0.04 2.40 2.40 2k86A12 GLN 224 HG3 -0.05 0.04 -0.03 -0.04 2.39 2.31 2k86A12 GLN 224 HE21 -0.08 0.01 -0.37 -0.04 6.97 6.49 2k86A12 GLN 224 HE22 -0.03 0.49 0.02 -0.04 7.69 8.13 2k86A12 ASN 225 H -0.02 0.04 0.11 -0.55 8.53 8.12 2k86A12 ASN 225 HA 0.30 0.23 0.60 -0.75 4.76 5.13 2k86A12 ASN 225 HB2 -0.03 -0.10 0.14 -0.04 2.88 2.85 2k86A12 ASN 225 HB3 0.03 -0.14 0.12 -0.04 2.79 2.76 2k86A12 ASN 225 HD21 -0.27 -0.05 -0.18 -0.04 7.03 6.49 2k86A12 ASN 225 HD22 -0.70 0.23 0.01 -0.04 7.74 7.24 2k86A12 GLU 226 H 0.15 0.13 0.13 -0.55 8.60 8.46 2k86A12 GLU 226 HA 0.07 0.18 0.29 -0.75 4.29 4.08 2k86A12 GLU 226 HB2 0.05 0.08 0.08 -0.04 2.09 2.25 2k86A12 GLU 226 HB3 0.09 0.05 0.13 -0.04 1.99 2.22 2k86A12 GLU 226 HG2 0.08 -0.12 0.14 -0.04 2.34 2.40 2k86A12 GLU 226 HG3 0.04 -0.03 -0.07 -0.04 2.34 2.24 2k86A12 GLY 227 H 0.03 -0.20 -0.42 -0.55 8.43 7.30 2k86A12 GLY 227 HA2 0.01 0.22 0.49 -0.51 4.01 4.23 2k86A12 GLY 227 HA3 0.01 0.07 0.23 -0.51 4.01 3.82 2k86A12 THR 228 H 0.01 0.09 0.07 -0.55 8.28 7.90 2k86A12 THR 228 HA -0.01 0.14 0.26 -0.75 4.39 4.03 2k86A12 THR 228 HB -0.00 0.04 0.09 -0.04 4.32 4.41 2k86A12 THR 228 HG23 -0.01 -0.04 -0.01 -0.04 1.22 1.12 2k86A12 GLY 229 H -0.02 -0.17 -0.36 -0.55 8.43 7.33 2k86A12 GLY 229 HA2 -0.06 -0.16 0.29 -0.51 4.01 3.57 2k86A12 GLY 229 HA3 -0.04 0.23 0.54 -0.51 4.01 4.23 2k86A12 LYS 230 H -0.11 0.06 0.06 -0.55 8.42 7.87 2k86A12 LYS 230 HA -0.07 0.26 0.90 -0.75 4.32 4.66 2k86A12 LYS 230 HB2 -0.06 0.04 -0.16 -0.04 1.87 1.65 2k86A12 LYS 230 HB3 -0.11 -0.05 0.14 -0.04 1.79 1.73 2k86A12 LYS 230 HG2 -0.08 0.01 -0.14 -0.04 1.46 1.21 2k86A12 LYS 230 HG3 -0.05 0.07 0.01 -0.04 1.46 1.45 2k86A12 LYS 230 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.59 2k86A12 LYS 230 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.53 2k86A12 LYS 230 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 2k86A12 LYS 230 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2k86A12 SER 231 H -0.08 0.25 0.06 -0.55 8.46 8.15 2k86A12 SER 231 HA -0.03 0.03 0.39 -0.75 4.49 4.12 2k86A12 SER 231 HB2 -0.08 -0.03 -0.10 -0.04 3.95 3.70 2k86A12 SER 231 HB3 -0.24 0.20 0.01 -0.04 3.93 3.86 2k86A12 SER 232 H -0.33 0.36 -0.55 -0.55 8.46 7.39 2k86A12 SER 232 HA -0.36 -0.07 0.22 -0.75 4.49 3.52 2k86A12 SER 232 HB2 -0.73 0.20 0.21 -0.04 3.95 3.59 2k86A12 SER 232 HB3 -0.63 0.19 0.15 -0.04 3.93 3.59 2k86A12 TRP 233 H -0.16 0.73 0.21 -0.55 7.97 8.20 2k86A12 TRP 233 HA -0.02 0.12 0.36 -0.75 4.62 4.33 2k86A12 TRP 233 HB2 -0.06 -0.01 -0.20 -0.04 3.23 2.92 2k86A12 TRP 233 HB3 0.03 -0.06 -0.33 -0.04 3.23 2.83 2k86A12 TRP 233 HD1 -0.07 0.12 -0.48 -0.04 7.22 6.75 2k86A12 TRP 233 HE1 -0.02 -0.08 -0.09 -0.04 10.20 9.96 2k86A12 TRP 233 HE3 0.08 -0.12 -0.24 -0.04 7.59 7.28 2k86A12 TRP 233 HZ2 0.02 -0.05 -0.02 -0.04 7.44 7.34 2k86A12 TRP 233 HZ3 0.09 -0.04 0.04 -0.04 7.13 7.18 2k86A12 TRP 233 HH2 0.05 -0.01 -0.00 -0.04 7.19 7.19 2k86A12 TRP 234 H 0.52 0.75 0.26 -0.55 7.97 8.95 2k86A12 TRP 234 HA 0.15 0.18 1.14 -0.75 4.62 5.33 2k86A12 TRP 234 HB2 0.14 -0.01 0.04 -0.04 3.23 3.35 2k86A12 TRP 234 HB3 0.13 0.05 0.03 -0.04 3.23 3.39 2k86A12 TRP 234 HD1 0.12 0.26 0.19 -0.04 7.22 7.74 2k86A12 TRP 234 HE1 0.01 -0.15 0.05 -0.04 10.20 10.07 2k86A12 TRP 234 HE3 0.06 0.05 -0.08 -0.04 7.59 7.58 2k86A12 TRP 234 HZ2 0.00 0.00 0.01 -0.04 7.44 7.41 2k86A12 TRP 234 HZ3 0.02 0.06 -0.06 -0.04 7.13 7.11 2k86A12 TRP 234 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 2k86A12 ILE 235 H 0.26 0.63 0.39 -0.55 8.25 8.98 2k86A12 ILE 235 HA 0.11 0.19 0.76 -0.75 4.18 4.49 2k86A12 ILE 235 HB 0.00 0.18 0.17 -0.04 1.89 2.20 2k86A12 ILE 235 HG12 0.05 0.00 -0.19 -0.04 1.49 1.32 2k86A12 ILE 235 HG13 0.04 -0.16 -0.81 -0.04 1.21 0.23 2k86A12 ILE 235 HG23 0.05 -0.04 -0.17 -0.04 0.93 0.73 2k86A12 ILE 235 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 2k86A12 ILE 236 H -0.05 0.23 0.17 -0.55 8.25 8.05 2k86A12 ILE 236 HA -0.51 0.12 1.14 -0.75 4.18 4.17 2k86A12 ILE 236 HB -0.27 -0.01 0.01 -0.04 1.89 1.59 2k86A12 ILE 236 HG12 -0.31 -0.02 0.01 -0.04 1.49 1.13 2k86A12 ILE 236 HG13 -0.11 -0.07 -0.09 -0.04 1.21 0.90 2k86A12 ILE 236 HG23 -0.99 0.03 -0.00 -0.04 0.93 -0.07 2k86A12 ILE 236 HD13 -0.09 0.02 0.07 -0.04 0.88 0.84 2k86A12 ASN 237 H -0.24 0.61 0.04 -0.55 8.53 8.39 2k86A12 ASN 237 HA -0.06 -0.00 0.43 -0.75 4.76 4.38 2k86A12 ASN 237 HB2 0.01 -0.05 -0.42 -0.04 2.88 2.37 2k86A12 ASN 237 HB3 -0.03 0.05 -0.19 -0.04 2.79 2.57 2k86A12 ASN 237 HD21 0.02 0.52 0.03 -0.04 7.03 7.55 2k86A12 ASN 237 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 2k86A12 PRO 238 HA -0.08 0.17 0.64 -0.51 4.44 4.67 2k86A12 PRO 238 HB2 -0.05 0.03 0.03 -0.04 2.28 2.25 2k86A12 PRO 238 HB3 -0.08 0.07 0.07 -0.04 2.02 2.05 2k86A12 PRO 238 HG2 -0.05 -0.15 0.12 -0.04 2.03 1.91 2k86A12 PRO 238 HG3 -0.06 0.13 0.13 -0.04 2.03 2.18 2k86A12 PRO 238 HD2 -0.05 -0.19 0.29 -0.04 3.68 3.69 2k86A12 PRO 238 HD3 -0.08 0.67 0.46 -0.04 3.65 4.66 2k86A12 ASP 239 H -0.04 0.04 -0.16 -0.55 8.40 7.70 2k86A12 ASP 239 HA -0.02 0.11 0.47 -0.75 4.63 4.44 2k86A12 ASP 239 HB2 -0.02 0.23 -0.16 -0.04 2.71 2.72 2k86A12 ASP 239 HB3 -0.03 -0.15 -0.17 -0.04 2.70 2.31 2k86A12 GLY 240 H -0.03 0.12 -0.01 -0.55 8.43 7.96 2k86A12 GLY 240 HA2 -0.02 0.08 0.36 -0.51 4.01 3.92 2k86A12 GLY 240 HA3 -0.02 0.12 0.44 -0.51 4.01 4.04 2k86A12 GLY 241 H -0.04 0.05 0.17 -0.55 8.43 8.06 2k86A12 GLY 241 HA2 -0.04 0.11 0.52 -0.51 4.01 4.09 2k86A12 GLY 241 HA3 -0.05 0.04 0.36 -0.51 4.01 3.86 2k86A12 LYS 242 H -0.04 0.00 0.03 -0.55 8.42 7.86 2k86A12 LYS 242 HA -0.06 0.25 0.89 -0.75 4.32 4.64 2k86A12 LYS 242 HB2 -0.04 -0.06 -0.15 -0.04 1.87 1.59 2k86A12 LYS 242 HB3 -0.08 0.02 -0.01 -0.04 1.79 1.68 2k86A12 LYS 242 HG2 -0.06 -0.07 -0.08 -0.04 1.46 1.21 2k86A12 LYS 242 HG3 -0.08 0.01 -0.19 -0.04 1.46 1.16 2k86A12 LYS 242 HD2 -0.08 -0.04 -0.36 -0.04 1.69 1.17 2k86A12 LYS 242 HD3 -0.11 0.15 -0.07 -0.04 1.68 1.61 2k86A12 LYS 242 HE2 -0.20 -0.08 -0.05 -0.04 2.99 2.62 2k86A12 LYS 242 HE3 -0.12 -0.06 0.03 -0.04 2.99 2.79 2k86A12 SER 243 H -0.05 0.20 0.12 -0.55 8.46 8.18 2k86A12 SER 243 HA -0.02 0.19 0.97 -0.75 4.49 4.88 2k86A12 SER 243 HB2 -0.02 0.11 0.02 -0.04 3.95 4.03 2k86A12 SER 243 HB3 -0.02 0.06 -0.09 -0.04 3.93 3.84 2k86A12 GLY 244 H -0.01 0.17 0.13 -0.55 8.43 8.17 2k86A12 GLY 244 HA2 0.01 0.09 0.89 -0.51 4.01 4.49 2k86A12 GLY 244 HA3 0.00 0.06 0.41 -0.51 4.01 3.97 2k86A12 LYS 245 H 0.00 0.08 0.19 -0.55 8.42 8.14 2k86A12 LYS 245 HA 0.00 0.26 0.85 -0.75 4.32 4.68 2k86A12 LYS 245 HB2 0.00 -0.05 0.03 -0.04 1.87 1.81 2k86A12 LYS 245 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 2k86A12 LYS 245 HG2 0.01 0.06 -0.10 -0.04 1.46 1.39 2k86A12 LYS 245 HG3 0.02 -0.09 -0.14 -0.04 1.46 1.20 2k86A12 LYS 245 HD2 0.03 0.17 -0.13 -0.04 1.69 1.71 2k86A12 LYS 245 HD3 0.01 -0.11 -0.10 -0.04 1.68 1.45 2k86A12 LYS 245 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2k86A12 LYS 245 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 2k86A12 ALA 246 H -0.00 -0.06 -0.03 -0.55 8.40 7.76 2k86A12 ALA 246 HA -0.00 0.24 0.81 -0.75 4.34 4.64 2k86A12 ALA 246 HB3 -0.00 0.01 0.02 -0.04 1.41 1.39 2k86A12 PRO 247 HA -0.00 0.05 0.40 -0.51 4.44 4.38 2k86A12 PRO 247 HB2 0.00 0.02 0.13 -0.04 2.28 2.38 2k86A12 PRO 247 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 2k86A12 PRO 247 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 2k86A12 PRO 247 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 2k86A12 PRO 247 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2k86A12 PRO 247 HD3 -0.00 0.27 0.26 -0.04 3.65 4.13 2k86A12 ARG 248 H 0.00 0.20 0.15 -0.55 8.46 8.26 2k86A12 ARG 248 HA 0.00 0.20 1.01 -0.75 4.34 4.81 2k86A12 ARG 248 HB2 0.00 -0.01 0.21 -0.04 1.90 2.07 2k86A12 ARG 248 HB3 0.01 0.00 0.10 -0.04 1.80 1.87 2k86A12 ARG 248 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 2k86A12 ARG 248 HG3 0.00 0.13 -0.27 -0.04 1.67 1.50 2k86A12 ARG 248 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 2k86A12 ARG 248 HD3 0.02 0.01 0.03 -0.04 3.22 3.23 2k86A12 ARG 249 H 0.00 0.59 0.06 -0.55 8.46 8.56 2k86A12 ARG 249 HA 0.00 0.06 0.25 -0.75 4.34 3.90 2k86A12 ARG 249 HB2 0.00 -0.07 0.14 -0.04 1.90 1.93 2k86A12 ARG 249 HB3 0.00 0.13 0.12 -0.04 1.80 2.01 2k86A12 ARG 249 HG2 0.00 0.07 -0.31 -0.04 1.67 1.39 2k86A12 ARG 249 HG3 -0.00 -0.00 -0.10 -0.04 1.67 1.52 2k86A12 ARG 249 HD2 0.00 -0.12 -0.65 -0.04 3.22 2.41 2k86A12 ARG 249 HD3 -0.00 0.01 -0.19 -0.04 3.22 3.00 2k86A12 ARG 250 H 0.00 0.12 0.13 -0.55 8.46 8.15 2k86A12 ARG 250 HA 0.00 0.17 0.66 -0.75 4.34 4.42 2k86A12 ARG 250 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 2k86A12 ARG 250 HB3 0.00 0.01 0.03 -0.04 1.80 1.81 2k86A12 ARG 250 HG2 0.00 0.05 -0.06 -0.04 1.67 1.63 2k86A12 ARG 250 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2k86A12 ARG 250 HD2 0.00 0.01 -0.01 -0.04 3.22 3.19 2k86A12 ARG 250 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 2k86A12 ALA 251 H 0.00 0.33 0.11 -0.55 8.40 8.29 2k86A12 ALA 251 HA 0.00 0.22 0.58 -0.75 4.34 4.38 2k86A12 ALA 251 HB3 0.00 0.04 -0.01 -0.04 1.41 1.40