============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 8 0.900 9.711 -2.307 -4.599 -99.200 -91.000 PHE 14 1.000 3.462 -1.543 5.537 -99.200 -91.000 PHE 17 1.000 -1.249 4.533 4.162 -99.200 -91.000 HIS 20 0.900 1.644 13.732 6.676 -99.200 -91.000 TYR 22 0.840 -6.503 9.421 8.223 -99.200 -91.000 TYR 23 0.840 0.289 9.388 2.403 -99.200 -91.000 TYR 38 0.840 -0.476 -4.082 -8.987 -99.200 -91.000 HIS 55 0.900 -18.389 14.304 -2.613 -99.200 -91.000 TRP 59 1.040 -8.319 4.712 -0.888 -99.200 -91.000 TRP6 59 1.020 -9.560 2.663 -0.975 -99.200 -91.000 TYR 65 0.840 -6.273 -8.025 7.465 -99.200 -91.000 HIS 67 0.900 -1.871 -12.348 10.731 -99.200 -91.000 TYR 68 0.840 5.469 -7.183 5.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bbyA9 ARG 175 H -0.05 0.15 -0.01 -0.55 8.46 8.00 2bbyA9 ARG 175 HA -0.21 -0.06 0.18 -0.75 4.34 3.50 2bbyA9 ARG 175 HB2 -0.54 -0.01 0.06 -0.04 1.90 1.37 2bbyA9 ARG 175 HB3 -0.26 -0.00 0.06 -0.04 1.80 1.55 2bbyA9 ARG 175 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 2bbyA9 ARG 175 HG3 0.13 -0.01 0.07 -0.04 1.67 1.82 2bbyA9 ARG 175 HD2 0.09 -0.02 0.01 -0.04 3.22 3.25 2bbyA9 ARG 175 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2bbyA9 ALA 176 H -0.05 0.14 0.11 -0.55 8.40 8.06 2bbyA9 ALA 176 HA 0.01 0.13 0.40 -0.75 4.34 4.12 2bbyA9 ALA 176 HB3 -0.01 0.03 0.16 -0.04 1.41 1.54 2bbyA9 ARG 177 H 0.03 0.22 0.20 -0.55 8.46 8.36 2bbyA9 ARG 177 HA 0.09 0.14 0.45 -0.75 4.34 4.27 2bbyA9 ARG 177 HB2 0.03 0.05 0.17 -0.04 1.90 2.11 2bbyA9 ARG 177 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 2bbyA9 ARG 177 HG2 0.02 0.06 0.05 -0.04 1.67 1.76 2bbyA9 ARG 177 HG3 0.03 -0.11 0.18 -0.04 1.67 1.74 2bbyA9 ARG 177 HD2 0.03 0.01 0.05 -0.04 3.22 3.27 2bbyA9 ARG 177 HD3 0.05 0.01 0.06 -0.04 3.22 3.30 2bbyA9 ALA 178 H 0.02 -0.06 -0.79 -0.55 8.40 7.03 2bbyA9 ALA 178 HA 0.03 0.11 0.36 -0.75 4.34 4.09 2bbyA9 ALA 178 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2bbyA9 ASP 179 H 0.04 0.28 -0.30 -0.55 8.40 7.87 2bbyA9 ASP 179 HA 0.12 0.07 0.30 -0.75 4.63 4.37 2bbyA9 ASP 179 HB2 -0.03 0.19 -0.00 -0.04 2.71 2.82 2bbyA9 ASP 179 HB3 -0.08 0.02 -0.06 -0.04 2.70 2.54 2bbyA9 LYS 180 H 0.21 0.20 -0.33 -0.55 8.42 7.94 2bbyA9 LYS 180 HA 0.16 0.05 0.33 -0.75 4.32 4.10 2bbyA9 LYS 180 HB2 0.13 0.01 0.09 -0.04 1.87 2.05 2bbyA9 LYS 180 HB3 0.07 0.06 0.17 -0.04 1.79 2.05 2bbyA9 LYS 180 HG2 -0.00 0.02 -0.23 -0.04 1.46 1.21 2bbyA9 LYS 180 HG3 -0.07 -0.01 0.00 -0.04 1.46 1.34 2bbyA9 LYS 180 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 2bbyA9 LYS 180 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2bbyA9 LYS 180 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 2bbyA9 LYS 180 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 2bbyA9 GLN 181 H 0.06 0.47 -0.04 -0.55 8.47 8.42 2bbyA9 GLN 181 HA 0.00 0.04 0.41 -0.75 4.36 4.06 2bbyA9 GLN 181 HB2 -0.01 0.00 0.12 -0.04 2.15 2.23 2bbyA9 GLN 181 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 2bbyA9 GLN 181 HG2 -0.12 -0.00 0.05 -0.04 2.40 2.29 2bbyA9 GLN 181 HG3 -0.07 -0.01 -0.00 -0.04 2.39 2.27 2bbyA9 GLN 181 HE21 0.08 -0.00 -0.13 -0.04 6.97 6.87 2bbyA9 GLN 181 HE22 0.02 -0.03 -0.07 -0.04 7.69 7.57 2bbyA9 HIS 182 H 0.15 0.74 -0.14 -0.55 8.41 8.61 2bbyA9 HIS 182 HA 0.04 0.01 0.43 -0.75 4.63 4.36 2bbyA9 HIS 182 HB2 0.02 -0.06 0.07 -0.04 3.26 3.25 2bbyA9 HIS 182 HB3 0.02 -0.00 0.06 -0.04 3.20 3.24 2bbyA9 HIS 182 HD2 0.01 -0.02 -0.12 -0.04 6.97 6.79 2bbyA9 HIS 182 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2bbyA9 VAL 183 H 0.10 0.75 -0.25 -0.55 8.24 8.30 2bbyA9 VAL 183 HA -0.08 -0.00 0.48 -0.75 4.13 3.78 2bbyA9 VAL 183 HB 0.10 0.10 0.18 -0.04 2.12 2.46 2bbyA9 VAL 183 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 2bbyA9 VAL 183 HG23 0.14 -0.10 -0.07 -0.04 0.95 0.89 2bbyA9 LEU 184 H 0.04 0.63 -0.10 -0.55 8.37 8.39 2bbyA9 LEU 184 HA -0.03 -0.03 0.36 -0.75 4.35 3.90 2bbyA9 LEU 184 HB2 0.14 0.15 0.15 -0.04 1.64 2.04 2bbyA9 LEU 184 HB3 0.27 -0.03 0.01 -0.04 1.64 1.85 2bbyA9 LEU 184 HG 0.02 0.22 0.09 -0.04 1.64 1.92 2bbyA9 LEU 184 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2bbyA9 LEU 184 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2bbyA9 ASP 185 H 0.07 0.38 -0.39 -0.55 8.40 7.91 2bbyA9 ASP 185 HA 0.30 0.00 0.35 -0.75 4.63 4.53 2bbyA9 ASP 185 HB2 -0.13 0.26 0.15 -0.04 2.71 2.95 2bbyA9 ASP 185 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 2bbyA9 MET 186 H -0.09 0.36 -0.31 -0.55 8.47 7.88 2bbyA9 MET 186 HA -0.05 0.00 0.44 -0.75 4.52 4.15 2bbyA9 MET 186 HB2 -0.09 0.15 0.17 -0.04 2.15 2.34 2bbyA9 MET 186 HB3 -0.08 -0.03 0.02 -0.04 2.03 1.89 2bbyA9 MET 186 HG2 -0.28 0.09 0.10 -0.04 2.63 2.50 2bbyA9 MET 186 HG3 -0.13 -0.05 0.03 -0.04 2.56 2.37 2bbyA9 MET 186 HE3 -0.05 -0.01 -0.00 -0.04 2.10 2.00 2bbyA9 LEU 187 H -0.04 0.50 -0.16 -0.55 8.37 8.12 2bbyA9 LEU 187 HA -0.18 -0.01 0.44 -0.75 4.35 3.85 2bbyA9 LEU 187 HB2 -0.21 0.12 0.15 -0.04 1.64 1.65 2bbyA9 LEU 187 HB3 0.12 -0.06 0.01 -0.04 1.64 1.67 2bbyA9 LEU 187 HG -0.06 0.24 -0.05 -0.04 1.64 1.73 2bbyA9 LEU 187 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2bbyA9 LEU 187 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.65 2bbyA9 PHE 188 H 0.04 0.70 -0.06 -0.55 8.34 8.47 2bbyA9 PHE 188 HA 0.12 0.02 0.35 -0.75 4.62 4.35 2bbyA9 PHE 188 HB2 0.02 0.11 0.14 -0.04 3.15 3.39 2bbyA9 PHE 188 HB3 0.01 -0.03 -0.01 -0.04 3.06 2.99 2bbyA9 PHE 188 HD2 0.04 0.03 -0.14 -0.04 7.28 7.16 2bbyA9 PHE 188 HE2 0.08 -0.02 -0.07 -0.04 7.38 7.33 2bbyA9 PHE 188 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 2bbyA9 SER 189 H 0.11 0.49 -0.26 -0.55 8.46 8.26 2bbyA9 SER 189 HA 0.05 0.01 0.41 -0.75 4.49 4.20 2bbyA9 SER 189 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.90 2bbyA9 SER 189 HB3 0.03 0.00 0.12 -0.04 3.93 4.03 2bbyA9 ALA 190 H -0.13 0.57 -0.16 -0.55 8.40 8.12 2bbyA9 ALA 190 HA -0.26 -0.02 0.45 -0.75 4.34 3.75 2bbyA9 ALA 190 HB3 -0.82 0.01 0.11 -0.04 1.41 0.67 2bbyA9 PHE 191 H -0.16 1.02 0.04 -0.55 8.34 8.69 2bbyA9 PHE 191 HA 0.12 0.24 0.48 -0.75 4.62 4.70 2bbyA9 PHE 191 HB2 -0.11 0.04 0.08 -0.04 3.15 3.12 2bbyA9 PHE 191 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.01 2bbyA9 PHE 191 HD2 -0.10 0.09 -0.07 -0.04 7.28 7.17 2bbyA9 PHE 191 HE2 0.00 0.06 0.03 -0.04 7.38 7.44 2bbyA9 PHE 191 HZ 0.13 -0.04 -0.25 -0.04 7.32 7.12 2bbyA9 GLU 192 H 0.08 0.32 -0.65 -0.55 8.60 7.80 2bbyA9 GLU 192 HA 0.10 -0.02 0.42 -0.75 4.29 4.03 2bbyA9 GLU 192 HB2 0.09 0.08 0.11 -0.04 2.09 2.32 2bbyA9 GLU 192 HB3 0.04 0.13 0.15 -0.04 1.99 2.26 2bbyA9 GLU 192 HG2 0.02 -0.08 -0.01 -0.04 2.34 2.23 2bbyA9 GLU 192 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 2bbyA9 LYS 193 H 0.05 0.38 -0.25 -0.55 8.42 8.05 2bbyA9 LYS 193 HA -0.12 0.03 0.58 -0.75 4.32 4.06 2bbyA9 LYS 193 HB2 0.09 0.13 0.16 -0.04 1.87 2.21 2bbyA9 LYS 193 HB3 -0.24 -0.11 0.06 -0.04 1.79 1.47 2bbyA9 LYS 193 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.34 2bbyA9 LYS 193 HG3 -0.01 0.10 0.04 -0.04 1.46 1.55 2bbyA9 LYS 193 HD2 0.03 0.04 0.03 -0.04 1.69 1.75 2bbyA9 LYS 193 HD3 0.02 -0.06 0.02 -0.04 1.68 1.63 2bbyA9 LYS 193 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2bbyA9 LYS 193 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2bbyA9 HIS 194 H 0.27 0.39 -0.15 -0.55 8.41 8.37 2bbyA9 HIS 194 HA 0.10 0.06 0.63 -0.75 4.63 4.67 2bbyA9 HIS 194 HB2 -0.17 0.06 -0.02 -0.04 3.26 3.09 2bbyA9 HIS 194 HB3 -0.03 -0.17 0.10 -0.04 3.20 3.05 2bbyA9 HIS 194 HD2 -0.08 -0.03 -0.10 -0.04 6.97 6.72 2bbyA9 HIS 194 HE1 0.01 -0.07 0.04 -0.04 7.75 7.69 2bbyA9 GLN 195 H 0.24 0.09 0.14 -0.55 8.47 8.39 2bbyA9 GLN 195 HA 0.15 0.17 0.51 -0.75 4.36 4.44 2bbyA9 GLN 195 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 2bbyA9 GLN 195 HB3 -0.04 -0.06 0.04 -0.04 2.02 1.92 2bbyA9 GLN 195 HG2 -0.24 -0.04 -0.02 -0.04 2.40 2.06 2bbyA9 GLN 195 HG3 -0.74 -0.02 -0.06 -0.04 2.39 1.54 2bbyA9 GLN 195 HE21 -0.19 -0.05 0.14 -0.04 6.97 6.83 2bbyA9 GLN 195 HE22 -0.11 0.03 0.04 -0.04 7.69 7.61 2bbyA9 TYR 196 H 0.25 0.01 -0.14 -0.55 8.29 7.86 2bbyA9 TYR 196 HA 0.33 0.28 0.86 -0.75 4.56 5.28 2bbyA9 TYR 196 HB2 -0.03 -0.04 -0.00 -0.04 3.06 2.95 2bbyA9 TYR 196 HB3 0.04 -0.05 -0.10 -0.04 2.98 2.83 2bbyA9 TYR 196 HD2 0.06 -0.03 -0.13 -0.04 7.15 7.00 2bbyA9 TYR 196 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 2bbyA9 TYR 197 H 0.41 0.33 0.20 -0.55 8.29 8.68 2bbyA9 TYR 197 HA 0.04 0.06 0.71 -0.75 4.56 4.62 2bbyA9 TYR 197 HB2 -0.35 0.05 -0.03 -0.04 3.06 2.69 2bbyA9 TYR 197 HB3 -0.11 -0.03 -0.08 -0.04 2.98 2.72 2bbyA9 TYR 197 HD2 -0.29 -0.10 -0.40 -0.04 7.15 6.32 2bbyA9 TYR 197 HE2 -0.04 0.07 -0.02 -0.04 6.85 6.82 2bbyA9 ASN 198 H 0.10 0.10 0.17 -0.55 8.53 8.36 2bbyA9 ASN 198 HA 0.32 0.23 0.78 -0.75 4.76 5.34 2bbyA9 ASN 198 HB2 0.14 -0.06 0.30 -0.04 2.88 3.21 2bbyA9 ASN 198 HB3 0.09 0.10 0.18 -0.04 2.79 3.12 2bbyA9 ASN 198 HD21 0.06 0.09 0.08 -0.04 7.03 7.22 2bbyA9 ASN 198 HD22 0.04 0.04 0.03 -0.04 7.74 7.81 2bbyA9 LEU 199 H 0.27 0.23 0.15 -0.55 8.37 8.47 2bbyA9 LEU 199 HA 0.03 0.12 0.37 -0.75 4.35 4.10 2bbyA9 LEU 199 HB2 0.11 -0.02 0.13 -0.04 1.64 1.82 2bbyA9 LEU 199 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 2bbyA9 LEU 199 HG 0.40 -0.01 0.07 -0.04 1.64 2.05 2bbyA9 LEU 199 HD13 0.17 0.01 0.00 -0.04 0.93 1.08 2bbyA9 LEU 199 HD23 -0.37 0.02 -0.04 -0.04 0.89 0.46 2bbyA9 LYS 200 H 0.09 0.09 -0.14 -0.55 8.42 7.90 2bbyA9 LYS 200 HA 0.04 0.09 0.39 -0.75 4.32 4.08 2bbyA9 LYS 200 HB2 0.05 0.02 0.11 -0.04 1.87 2.00 2bbyA9 LYS 200 HB3 0.05 -0.04 0.05 -0.04 1.79 1.81 2bbyA9 LYS 200 HG2 0.03 0.03 -0.08 -0.04 1.46 1.40 2bbyA9 LYS 200 HG3 0.03 0.01 -0.05 -0.04 1.46 1.41 2bbyA9 LYS 200 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2bbyA9 LYS 200 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 2bbyA9 LYS 200 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2bbyA9 LYS 200 HE3 0.02 0.00 0.05 -0.04 2.99 3.02 2bbyA9 ASP 201 H 0.08 0.05 -0.27 -0.55 8.40 7.71 2bbyA9 ASP 201 HA 0.06 0.08 0.44 -0.75 4.63 4.46 2bbyA9 ASP 201 HB2 0.17 0.02 0.13 -0.04 2.71 2.98 2bbyA9 ASP 201 HB3 0.20 0.09 0.02 -0.04 2.70 2.97 2bbyA9 LEU 202 H 0.08 0.40 -0.24 -0.55 8.37 8.06 2bbyA9 LEU 202 HA -0.04 0.04 0.34 -0.75 4.35 3.94 2bbyA9 LEU 202 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 2bbyA9 LEU 202 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 2bbyA9 LEU 202 HG 0.06 0.01 -0.11 -0.04 1.64 1.56 2bbyA9 LEU 202 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 2bbyA9 LEU 202 HD23 -0.18 0.00 -0.07 -0.04 0.89 0.61 2bbyA9 VAL 203 H 0.01 0.40 -0.22 -0.55 8.24 7.88 2bbyA9 VAL 203 HA -0.01 0.31 0.53 -0.75 4.13 4.21 2bbyA9 VAL 203 HB 0.00 -0.03 -0.02 -0.04 2.12 2.04 2bbyA9 VAL 203 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 2bbyA9 VAL 203 HG23 0.02 0.01 0.12 -0.04 0.95 1.06 2bbyA9 ASP 204 H 0.02 0.32 -0.25 -0.55 8.40 7.94 2bbyA9 ASP 204 HA 0.01 -0.01 0.31 -0.75 4.63 4.19 2bbyA9 ASP 204 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 2bbyA9 ASP 204 HB3 0.03 0.10 0.11 -0.04 2.70 2.90 2bbyA9 ILE 205 H 0.01 0.36 -0.30 -0.55 8.25 7.77 2bbyA9 ILE 205 HA -0.01 -0.00 0.40 -0.75 4.18 3.82 2bbyA9 ILE 205 HB -0.06 0.12 0.07 -0.04 1.89 1.98 2bbyA9 ILE 205 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.41 2bbyA9 ILE 205 HG13 0.01 0.20 0.08 -0.04 1.21 1.47 2bbyA9 ILE 205 HG23 -0.06 -0.02 -0.01 -0.04 0.93 0.80 2bbyA9 ILE 205 HD13 -0.14 -0.03 -0.03 -0.04 0.88 0.64 2bbyA9 THR 206 H -0.01 0.35 -0.45 -0.55 8.28 7.62 2bbyA9 THR 206 HA -0.00 0.05 0.73 -0.75 4.39 4.41 2bbyA9 THR 206 HB -0.00 -0.15 0.01 -0.04 4.32 4.14 2bbyA9 THR 206 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 2bbyA9 LYS 207 H -0.00 0.13 0.05 -0.55 8.42 8.05 2bbyA9 LYS 207 HA -0.00 0.16 0.51 -0.75 4.32 4.23 2bbyA9 LYS 207 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.90 2bbyA9 LYS 207 HB3 -0.00 -0.06 0.19 -0.04 1.79 1.87 2bbyA9 LYS 207 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 2bbyA9 LYS 207 HG3 0.00 0.09 -0.01 -0.04 1.46 1.50 2bbyA9 LYS 207 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 2bbyA9 LYS 207 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 2bbyA9 LYS 207 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2bbyA9 LYS 207 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2bbyA9 GLN 208 H -0.00 0.20 -1.02 -0.55 8.47 7.11 2bbyA9 GLN 208 HA -0.04 0.10 0.55 -0.75 4.36 4.22 2bbyA9 GLN 208 HB2 0.02 0.03 -0.05 -0.04 2.15 2.12 2bbyA9 GLN 208 HB3 -0.05 -0.03 -0.01 -0.04 2.02 1.89 2bbyA9 GLN 208 HG2 -0.06 -0.00 -0.05 -0.04 2.40 2.25 2bbyA9 GLN 208 HG3 -0.01 -0.07 -0.14 -0.04 2.39 2.13 2bbyA9 GLN 208 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 2bbyA9 GLN 208 HE22 0.03 0.02 -0.04 -0.04 7.69 7.67 2bbyA9 PRO 209 HA 0.01 0.07 0.36 -0.51 4.44 4.36 2bbyA9 PRO 209 HB2 0.06 -0.15 0.07 -0.04 2.28 2.23 2bbyA9 PRO 209 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2bbyA9 PRO 209 HG2 -0.04 0.04 0.09 -0.04 2.03 2.08 2bbyA9 PRO 209 HG3 -0.02 0.10 0.12 -0.04 2.03 2.19 2bbyA9 PRO 209 HD2 -0.10 0.06 0.19 -0.04 3.68 3.79 2bbyA9 PRO 209 HD3 -0.04 0.25 0.23 -0.04 3.65 4.05 2bbyA9 VAL 210 H 0.01 0.19 0.19 -0.55 8.24 8.08 2bbyA9 VAL 210 HA -0.03 0.16 0.45 -0.75 4.13 3.95 2bbyA9 VAL 210 HB -0.04 0.01 0.05 -0.04 2.12 2.10 2bbyA9 VAL 210 HG13 -0.00 0.04 0.08 -0.04 0.97 1.04 2bbyA9 VAL 210 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.93 2bbyA9 VAL 211 H 0.01 0.11 -0.12 -0.55 8.24 7.69 2bbyA9 VAL 211 HA -0.02 0.07 0.31 -0.75 4.13 3.74 2bbyA9 VAL 211 HB 0.04 -0.02 -0.00 -0.04 2.12 2.10 2bbyA9 VAL 211 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2bbyA9 VAL 211 HG23 0.01 0.01 0.05 -0.04 0.95 0.97 2bbyA9 TYR 212 H 0.11 0.12 -0.64 -0.55 8.29 7.33 2bbyA9 TYR 212 HA -0.04 0.07 0.44 -0.75 4.56 4.28 2bbyA9 TYR 212 HB2 -0.02 -0.06 0.04 -0.04 3.06 2.97 2bbyA9 TYR 212 HB3 -0.04 0.20 0.02 -0.04 2.98 3.12 2bbyA9 TYR 212 HD2 -0.02 0.03 -0.14 -0.04 7.15 6.97 2bbyA9 TYR 212 HE2 -0.01 0.05 -0.15 -0.04 6.85 6.70 2bbyA9 LEU 213 H 0.06 0.42 -0.09 -0.55 8.37 8.22 2bbyA9 LEU 213 HA -0.10 0.03 0.39 -0.75 4.35 3.91 2bbyA9 LEU 213 HB2 -0.09 -0.00 0.16 -0.04 1.64 1.66 2bbyA9 LEU 213 HB3 -0.13 -0.03 -0.04 -0.04 1.64 1.40 2bbyA9 LEU 213 HG 0.07 0.10 -0.09 -0.04 1.64 1.68 2bbyA9 LEU 213 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 2bbyA9 LEU 213 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 2bbyA9 LYS 214 H -0.15 1.14 0.01 -0.55 8.42 8.86 2bbyA9 LYS 214 HA -0.54 -0.00 0.37 -0.75 4.32 3.40 2bbyA9 LYS 214 HB2 -0.12 0.05 0.03 -0.04 1.87 1.78 2bbyA9 LYS 214 HB3 -0.18 -0.00 -0.04 -0.04 1.79 1.52 2bbyA9 LYS 214 HG2 -0.37 -0.03 -0.03 -0.04 1.46 1.00 2bbyA9 LYS 214 HG3 -0.14 0.02 -0.14 -0.04 1.46 1.15 2bbyA9 LYS 214 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 2bbyA9 LYS 214 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 2bbyA9 LYS 214 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 2bbyA9 LYS 214 HE3 -0.03 -0.09 -0.20 -0.04 2.99 2.62 2bbyA9 GLU 215 H -0.17 0.43 -0.39 -0.55 8.60 7.93 2bbyA9 GLU 215 HA -0.10 0.03 0.40 -0.75 4.29 3.87 2bbyA9 GLU 215 HB2 -0.23 0.13 0.15 -0.04 2.09 2.10 2bbyA9 GLU 215 HB3 -0.13 -0.04 0.02 -0.04 1.99 1.80 2bbyA9 GLU 215 HG2 -0.07 0.13 0.12 -0.04 2.34 2.48 2bbyA9 GLU 215 HG3 -0.06 -0.06 0.03 -0.04 2.34 2.20 2bbyA9 ILE 216 H -0.26 0.37 -0.31 -0.55 8.25 7.51 2bbyA9 ILE 216 HA -0.13 0.04 0.46 -0.75 4.18 3.80 2bbyA9 ILE 216 HB -0.18 0.12 0.16 -0.04 1.89 1.95 2bbyA9 ILE 216 HG12 -0.26 -0.06 0.01 -0.04 1.49 1.14 2bbyA9 ILE 216 HG13 -0.49 0.19 0.09 -0.04 1.21 0.95 2bbyA9 ILE 216 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.67 2bbyA9 ILE 216 HD13 -0.17 -0.03 -0.06 -0.04 0.88 0.58 2bbyA9 LEU 217 H -0.23 0.62 -0.06 -0.55 8.37 8.16 2bbyA9 LEU 217 HA -0.03 0.01 0.41 -0.75 4.35 3.99 2bbyA9 LEU 217 HB2 -0.76 0.06 0.12 -0.04 1.64 1.01 2bbyA9 LEU 217 HB3 -0.32 -0.06 0.03 -0.04 1.64 1.25 2bbyA9 LEU 217 HG -0.23 0.12 0.04 -0.04 1.64 1.53 2bbyA9 LEU 217 HD13 -0.52 -0.03 -0.13 -0.04 0.93 0.21 2bbyA9 LEU 217 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.81 2bbyA9 LYS 218 H -0.13 0.62 -0.25 -0.55 8.42 8.10 2bbyA9 LYS 218 HA 0.27 0.01 0.32 -0.75 4.32 4.17 2bbyA9 LYS 218 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 2bbyA9 LYS 218 HB3 0.07 -0.04 -0.02 -0.04 1.79 1.76 2bbyA9 LYS 218 HG2 0.22 -0.05 -0.01 -0.04 1.46 1.57 2bbyA9 LYS 218 HG3 -0.03 0.06 0.02 -0.04 1.46 1.47 2bbyA9 LYS 218 HD2 -0.02 -0.02 -0.21 -0.04 1.69 1.40 2bbyA9 LYS 218 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.62 2bbyA9 LYS 218 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.89 2bbyA9 LYS 218 HE3 0.14 -0.00 -0.05 -0.04 2.99 3.03 2bbyA9 GLU 219 H 0.00 0.26 -0.49 -0.55 8.60 7.83 2bbyA9 GLU 219 HA 0.07 0.03 0.52 -0.75 4.29 4.15 2bbyA9 GLU 219 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 2bbyA9 GLU 219 HB3 0.06 -0.07 0.03 -0.04 1.99 1.97 2bbyA9 GLU 219 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2bbyA9 GLU 219 HG3 -0.01 0.17 0.09 -0.04 2.34 2.54 2bbyA9 ILE 220 H 0.06 0.27 0.01 -0.55 8.25 8.04 2bbyA9 ILE 220 HA 0.21 0.17 0.85 -0.75 4.18 4.66 2bbyA9 ILE 220 HB -0.07 -0.01 0.11 -0.04 1.89 1.87 2bbyA9 ILE 220 HG12 -0.01 0.13 0.03 -0.04 1.49 1.60 2bbyA9 ILE 220 HG13 -0.03 -0.01 -0.26 -0.04 1.21 0.87 2bbyA9 ILE 220 HG23 0.06 -0.04 -0.19 -0.04 0.93 0.72 2bbyA9 ILE 220 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.67 2bbyA9 GLY 221 H 0.13 0.39 0.14 -0.55 8.43 8.55 2bbyA9 GLY 221 HA2 0.11 0.09 0.63 -0.51 4.01 4.33 2bbyA9 GLY 221 HA3 0.35 -0.14 0.43 -0.51 4.01 4.13 2bbyA9 VAL 222 H 0.36 -0.09 0.35 -0.55 8.24 8.31 2bbyA9 VAL 222 HA 0.01 0.18 0.69 -0.75 4.13 4.26 2bbyA9 VAL 222 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 2bbyA9 VAL 222 HG13 -0.06 -0.00 0.09 -0.04 0.97 0.97 2bbyA9 VAL 222 HG23 0.03 0.02 -0.11 -0.04 0.95 0.86 2bbyA9 GLN 223 H -0.25 0.23 0.23 -0.55 8.47 8.14 2bbyA9 GLN 223 HA -0.93 0.38 0.93 -0.75 4.36 3.98 2bbyA9 GLN 223 HB2 -1.63 0.04 -0.17 -0.04 2.15 0.35 2bbyA9 GLN 223 HB3 -0.47 -0.01 0.01 -0.04 2.02 1.51 2bbyA9 GLN 223 HG2 -0.35 -0.01 -0.07 -0.04 2.40 1.93 2bbyA9 GLN 223 HG3 -0.33 -0.03 -0.20 -0.04 2.39 1.79 2bbyA9 GLN 223 HE21 -0.60 -0.10 -0.13 -0.04 6.97 6.09 2bbyA9 GLN 223 HE22 -0.98 0.02 -0.05 -0.04 7.69 6.64 2bbyA9 ASN 224 H -0.34 0.16 0.19 -0.55 8.53 8.00 2bbyA9 ASN 224 HA -0.11 0.09 0.69 -0.75 4.76 4.67 2bbyA9 ASN 224 HB2 -0.08 -0.04 0.07 -0.04 2.88 2.79 2bbyA9 ASN 224 HB3 -0.07 0.02 0.00 -0.04 2.79 2.70 2bbyA9 ASN 224 HD21 -0.01 -0.05 -0.13 -0.04 7.03 6.80 2bbyA9 ASN 224 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.68 2bbyA9 VAL 225 H -0.07 0.16 0.10 -0.55 8.24 7.87 2bbyA9 VAL 225 HA -0.03 0.17 0.51 -0.75 4.13 4.03 2bbyA9 VAL 225 HB 0.06 0.04 -0.00 -0.04 2.12 2.18 2bbyA9 VAL 225 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.85 2bbyA9 VAL 225 HG23 -0.02 -0.00 0.06 -0.04 0.95 0.96 2bbyA9 LYS 226 H -0.04 0.04 0.00 -0.55 8.42 7.87 2bbyA9 LYS 226 HA -0.08 0.27 0.80 -0.75 4.32 4.55 2bbyA9 LYS 226 HB2 -0.08 -0.10 0.03 -0.04 1.87 1.68 2bbyA9 LYS 226 HB3 -0.09 -0.04 0.13 -0.04 1.79 1.76 2bbyA9 LYS 226 HG2 -0.09 0.11 -0.50 -0.04 1.46 0.94 2bbyA9 LYS 226 HG3 -0.08 0.26 -0.31 -0.04 1.46 1.28 2bbyA9 LYS 226 HD2 -0.16 0.05 -0.13 -0.04 1.69 1.41 2bbyA9 LYS 226 HD3 -0.12 -0.05 -0.07 -0.04 1.68 1.40 2bbyA9 LYS 226 HE2 -0.11 -0.06 -0.02 -0.04 2.99 2.76 2bbyA9 LYS 226 HE3 -0.11 0.02 -0.05 -0.04 2.99 2.82 2bbyA9 GLY 227 H -0.09 0.17 0.10 -0.55 8.43 8.07 2bbyA9 GLY 227 HA2 -0.13 0.11 0.35 -0.51 4.01 3.84 2bbyA9 GLY 227 HA3 -0.09 0.02 0.40 -0.51 4.01 3.83 2bbyA9 ILE 228 H -0.07 0.11 0.00 -0.55 8.25 7.75 2bbyA9 ILE 228 HA -0.05 0.14 0.43 -0.75 4.18 3.95 2bbyA9 ILE 228 HB 0.03 0.05 0.16 -0.04 1.89 2.08 2bbyA9 ILE 228 HG12 -0.03 -0.08 0.01 -0.04 1.49 1.36 2bbyA9 ILE 228 HG13 0.00 -0.00 -0.14 -0.04 1.21 1.03 2bbyA9 ILE 228 HG23 -0.02 0.01 0.04 -0.04 0.93 0.92 2bbyA9 ILE 228 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 2bbyA9 HIS 229 H -0.32 1.11 -0.76 -0.55 8.41 7.90 2bbyA9 HIS 229 HA -0.02 0.05 0.28 -0.75 4.63 4.19 2bbyA9 HIS 229 HB2 0.00 0.14 0.01 -0.04 3.26 3.37 2bbyA9 HIS 229 HB3 0.00 -0.08 0.17 -0.04 3.20 3.25 2bbyA9 HIS 229 HD2 -0.00 -0.04 -0.15 -0.04 6.97 6.74 2bbyA9 HIS 229 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2bbyA9 LYS 230 H -0.03 -0.02 -0.45 -0.55 8.42 7.36 2bbyA9 LYS 230 HA 0.03 0.08 0.41 -0.75 4.32 4.09 2bbyA9 LYS 230 HB2 -0.05 -0.06 0.05 -0.04 1.87 1.77 2bbyA9 LYS 230 HB3 -0.03 0.06 -0.09 -0.04 1.79 1.70 2bbyA9 LYS 230 HG2 -0.01 0.10 -0.10 -0.04 1.46 1.40 2bbyA9 LYS 230 HG3 -0.03 -0.16 -0.21 -0.04 1.46 1.01 2bbyA9 LYS 230 HD2 -0.05 0.05 -0.05 -0.04 1.69 1.59 2bbyA9 LYS 230 HD3 -0.04 0.03 -0.04 -0.04 1.68 1.59 2bbyA9 LYS 230 HE2 -0.06 -0.15 -0.03 -0.04 2.99 2.72 2bbyA9 LYS 230 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 2bbyA9 ASN 231 H 0.06 0.15 0.28 -0.55 8.53 8.48 2bbyA9 ASN 231 HA -0.01 0.11 0.48 -0.75 4.76 4.59 2bbyA9 ASN 231 HB2 0.19 -0.24 0.22 -0.04 2.88 3.01 2bbyA9 ASN 231 HB3 0.19 0.03 0.06 -0.04 2.79 3.03 2bbyA9 ASN 231 HD21 0.10 -0.17 0.19 -0.04 7.03 7.11 2bbyA9 ASN 231 HD22 0.08 0.10 0.14 -0.04 7.74 8.02 2bbyA9 THR 232 H -0.13 0.24 0.27 -0.55 8.28 8.11 2bbyA9 THR 232 HA 0.19 0.11 0.65 -0.75 4.39 4.60 2bbyA9 THR 232 HB 0.28 -0.03 -0.10 -0.04 4.32 4.43 2bbyA9 THR 232 HG23 -0.02 -0.00 -0.43 -0.04 1.22 0.73 2bbyA9 TRP 233 H 0.46 0.68 0.30 -0.55 7.97 8.86 2bbyA9 TRP 233 HA 0.14 0.44 1.00 -0.75 4.62 5.45 2bbyA9 TRP 233 HB2 0.20 0.06 0.12 -0.04 3.23 3.57 2bbyA9 TRP 233 HB3 0.16 -0.04 0.08 -0.04 3.23 3.38 2bbyA9 TRP 233 HD1 0.09 -0.07 -0.15 -0.04 7.22 7.05 2bbyA9 TRP 233 HE1 0.05 -0.09 -0.08 -0.04 10.20 10.04 2bbyA9 TRP 233 HE3 0.05 -0.14 0.05 -0.04 7.59 7.51 2bbyA9 TRP 233 HZ2 0.03 -0.05 -0.07 -0.04 7.44 7.31 2bbyA9 TRP 233 HZ3 0.03 0.12 -0.41 -0.04 7.13 6.82 2bbyA9 TRP 233 HH2 0.02 0.00 -0.13 -0.04 7.19 7.05 2bbyA9 GLU 234 H 0.22 0.10 0.23 -0.55 8.60 8.61 2bbyA9 GLU 234 HA -0.12 0.23 0.83 -0.75 4.29 4.48 2bbyA9 GLU 234 HB2 -0.03 -0.06 -0.03 -0.04 2.09 1.93 2bbyA9 GLU 234 HB3 -0.19 0.10 -0.04 -0.04 1.99 1.82 2bbyA9 GLU 234 HG2 -0.07 -0.01 -0.20 -0.04 2.34 2.02 2bbyA9 GLU 234 HG3 0.08 0.22 -0.36 -0.04 2.34 2.24 2bbyA9 LEU 235 H -1.05 0.20 0.07 -0.55 8.37 7.04 2bbyA9 LEU 235 HA -0.18 0.22 0.52 -0.75 4.35 4.16 2bbyA9 LEU 235 HB2 -0.57 -0.01 0.15 -0.04 1.64 1.18 2bbyA9 LEU 235 HB3 -0.33 0.05 -0.02 -0.04 1.64 1.31 2bbyA9 LEU 235 HG -1.08 -0.05 -0.01 -0.04 1.64 0.45 2bbyA9 LEU 235 HD13 -0.68 -0.00 -0.09 -0.04 0.93 0.12 2bbyA9 LEU 235 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.52 2bbyA9 LYS 236 H -0.04 0.46 0.34 -0.55 8.42 8.62 2bbyA9 LYS 236 HA -0.06 0.02 0.36 -0.75 4.32 3.88 2bbyA9 LYS 236 HB2 0.06 -0.17 0.07 -0.04 1.87 1.79 2bbyA9 LYS 236 HB3 0.02 -0.00 0.08 -0.04 1.79 1.86 2bbyA9 LYS 236 HG2 0.08 0.29 0.03 -0.04 1.46 1.81 2bbyA9 LYS 236 HG3 0.14 -0.10 0.20 -0.04 1.46 1.65 2bbyA9 LYS 236 HD2 0.23 -0.12 0.03 -0.04 1.69 1.78 2bbyA9 LYS 236 HD3 0.09 -0.04 0.02 -0.04 1.68 1.71 2bbyA9 LYS 236 HE2 0.14 0.32 -0.10 -0.04 2.99 3.31 2bbyA9 LYS 236 HE3 0.30 0.00 0.02 -0.04 2.99 3.27 2bbyA9 PRO 237 HA -0.14 0.11 0.53 -0.51 4.44 4.43 2bbyA9 PRO 237 HB2 -0.06 0.01 0.13 -0.04 2.28 2.32 2bbyA9 PRO 237 HB3 -0.06 0.08 0.13 -0.04 2.02 2.12 2bbyA9 PRO 237 HG2 -0.04 -0.00 -0.08 -0.04 2.03 1.86 2bbyA9 PRO 237 HG3 -0.06 0.03 0.06 -0.04 2.03 2.03 2bbyA9 PRO 237 HD2 -0.04 -0.00 0.18 -0.04 3.68 3.77 2bbyA9 PRO 237 HD3 -0.10 0.31 0.26 -0.04 3.65 4.08 2bbyA9 GLU 238 H -0.00 0.09 -0.60 -0.55 8.60 7.54 2bbyA9 GLU 238 HA 0.02 0.05 0.34 -0.75 4.29 3.95 2bbyA9 GLU 238 HB2 0.24 0.02 0.01 -0.04 2.09 2.32 2bbyA9 GLU 238 HB3 0.11 0.01 -0.01 -0.04 1.99 2.06 2bbyA9 GLU 238 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 2bbyA9 GLU 238 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 2bbyA9 TYR 239 H -0.08 0.14 -0.31 -0.55 8.29 7.49 2bbyA9 TYR 239 HA -0.20 0.21 0.72 -0.75 4.56 4.53 2bbyA9 TYR 239 HB2 0.04 -0.04 0.15 -0.04 3.06 3.17 2bbyA9 TYR 239 HB3 -0.01 0.01 -0.13 -0.04 2.98 2.81 2bbyA9 TYR 239 HD2 0.06 -0.11 -0.02 -0.04 7.15 7.04 2bbyA9 TYR 239 HE2 0.04 0.00 0.02 -0.04 6.85 6.87 2bbyA9 ARG 240 H -0.30 0.21 -0.26 -0.55 8.46 7.57 2bbyA9 ARG 240 HA -0.22 -0.02 0.57 -0.75 4.34 3.93 2bbyA9 ARG 240 HB2 -0.14 0.01 0.21 -0.04 1.90 1.93 2bbyA9 ARG 240 HB3 -0.03 0.22 0.10 -0.04 1.80 2.05 2bbyA9 ARG 240 HG2 -0.45 -0.01 0.02 -0.04 1.67 1.19 2bbyA9 ARG 240 HG3 -0.10 0.04 -0.01 -0.04 1.67 1.56 2bbyA9 ARG 240 HD2 0.14 0.02 0.02 -0.04 3.22 3.36 2bbyA9 ARG 240 HD3 -0.09 -0.03 0.00 -0.04 3.22 3.06 2bbyA9 HIS 241 H 0.12 0.25 0.29 -0.55 8.41 8.52 2bbyA9 HIS 241 HA 0.01 0.09 0.37 -0.75 4.63 4.34 2bbyA9 HIS 241 HB2 0.07 -0.06 0.10 -0.04 3.26 3.33 2bbyA9 HIS 241 HB3 0.05 -0.03 0.06 -0.04 3.20 3.22 2bbyA9 HIS 241 HD2 0.04 -0.03 0.00 -0.04 6.97 6.94 2bbyA9 HIS 241 HE1 0.14 -0.04 0.06 -0.04 7.75 7.87 2bbyA9 TYR 242 H 0.20 -0.03 -0.20 -0.55 8.29 7.72 2bbyA9 TYR 242 HA 0.00 0.05 0.56 -0.75 4.56 4.42 2bbyA9 TYR 242 HB2 0.03 -0.03 0.03 -0.04 3.06 3.05 2bbyA9 TYR 242 HB3 0.03 -0.03 0.06 -0.04 2.98 3.00 2bbyA9 TYR 242 HD2 0.03 -0.05 -0.06 -0.04 7.15 7.04 2bbyA9 TYR 242 HE2 -0.04 -0.06 -0.07 -0.04 6.85 6.64 2bbyA9 GLN 243 H -0.55 0.09 0.05 -0.55 8.47 7.51 2bbyA9 GLN 243 HA -0.58 0.24 0.57 -0.75 4.36 3.83 2bbyA9 GLN 243 HB2 -0.24 -0.03 0.01 -0.04 2.15 1.85 2bbyA9 GLN 243 HB3 -0.26 -0.00 0.03 -0.04 2.02 1.74 2bbyA9 GLN 243 HG2 -0.16 0.06 -0.80 -0.04 2.40 1.45 2bbyA9 GLN 243 HG3 -0.13 -0.04 -0.12 -0.04 2.39 2.06 2bbyA9 GLN 243 HE21 -0.11 0.37 -0.15 -0.04 6.97 7.04 2bbyA9 GLN 243 HE22 -0.08 -0.13 0.04 -0.04 7.69 7.47