============================================================================= 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 9.624 -2.189 -4.402 -99.200 -91.000 PHE 14 1.000 3.172 -1.309 5.675 -99.200 -91.000 PHE 17 1.000 -1.241 4.705 3.902 -99.200 -91.000 HIS 20 0.900 1.779 13.731 6.392 -99.200 -91.000 TYR 22 0.840 -6.575 9.586 8.113 -99.200 -91.000 TYR 23 0.840 0.236 9.781 2.309 -99.200 -91.000 TYR 38 0.840 -0.675 -4.428 -9.182 -99.200 -91.000 HIS 55 0.900 -18.489 14.603 -1.747 -99.200 -91.000 TRP 59 1.040 -8.204 4.804 -1.168 -99.200 -91.000 TRP6 59 1.020 -9.328 2.692 -1.226 -99.200 -91.000 TYR 65 0.840 -6.216 -8.105 6.951 -99.200 -91.000 HIS 67 0.900 -1.677 -11.783 10.618 -99.200 -91.000 TYR 68 0.840 5.528 -6.536 5.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bbyA12 ARG 175 H 0.01 0.11 0.07 -0.55 8.46 8.10 2bbyA12 ARG 175 HA 0.04 -0.08 0.26 -0.75 4.34 3.80 2bbyA12 ARG 175 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 2bbyA12 ARG 175 HB3 0.03 -0.11 0.04 -0.04 1.80 1.72 2bbyA12 ARG 175 HG2 0.02 0.04 0.06 -0.04 1.67 1.75 2bbyA12 ARG 175 HG3 0.02 0.05 0.04 -0.04 1.67 1.73 2bbyA12 ARG 175 HD2 0.04 -0.14 0.02 -0.04 3.22 3.11 2bbyA12 ARG 175 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 2bbyA12 ALA 176 H 0.05 0.22 0.09 -0.55 8.40 8.21 2bbyA12 ALA 176 HA -0.05 0.22 0.72 -0.75 4.34 4.48 2bbyA12 ALA 176 HB3 -0.32 0.04 0.13 -0.04 1.41 1.22 2bbyA12 ARG 177 H 0.08 0.12 -0.65 -0.55 8.46 7.45 2bbyA12 ARG 177 HA 0.19 0.06 0.37 -0.75 4.34 4.20 2bbyA12 ARG 177 HB2 0.07 0.01 0.06 -0.04 1.90 2.00 2bbyA12 ARG 177 HB3 0.05 0.08 -0.05 -0.04 1.80 1.84 2bbyA12 ARG 177 HG2 0.04 0.00 -0.03 -0.04 1.67 1.64 2bbyA12 ARG 177 HG3 0.04 -0.01 0.09 -0.04 1.67 1.75 2bbyA12 ARG 177 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 2bbyA12 ARG 177 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 2bbyA12 ALA 178 H 0.04 0.12 -0.69 -0.55 8.40 7.32 2bbyA12 ALA 178 HA 0.04 0.09 0.36 -0.75 4.34 4.08 2bbyA12 ALA 178 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 2bbyA12 ASP 179 H 0.05 0.22 -0.22 -0.55 8.40 7.89 2bbyA12 ASP 179 HA 0.13 0.07 0.39 -0.75 4.63 4.46 2bbyA12 ASP 179 HB2 -0.03 0.16 0.17 -0.04 2.71 2.97 2bbyA12 ASP 179 HB3 0.04 -0.00 -0.02 -0.04 2.70 2.67 2bbyA12 LYS 180 H 0.22 0.26 -0.18 -0.55 8.42 8.17 2bbyA12 LYS 180 HA 0.11 0.02 0.31 -0.75 4.32 4.01 2bbyA12 LYS 180 HB2 0.10 -0.04 0.09 -0.04 1.87 1.98 2bbyA12 LYS 180 HB3 0.08 0.12 0.22 -0.04 1.79 2.16 2bbyA12 LYS 180 HG2 -0.00 0.04 -0.27 -0.04 1.46 1.19 2bbyA12 LYS 180 HG3 -0.05 -0.02 -0.02 -0.04 1.46 1.33 2bbyA12 LYS 180 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 2bbyA12 LYS 180 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2bbyA12 LYS 180 HE2 -0.06 -0.00 0.00 -0.04 2.99 2.88 2bbyA12 LYS 180 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2bbyA12 GLN 181 H 0.06 0.49 -0.08 -0.55 8.47 8.39 2bbyA12 GLN 181 HA -0.01 0.02 0.39 -0.75 4.36 4.01 2bbyA12 GLN 181 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.22 2bbyA12 GLN 181 HB3 0.03 0.07 0.11 -0.04 2.02 2.20 2bbyA12 GLN 181 HG2 -0.14 -0.02 0.06 -0.04 2.40 2.26 2bbyA12 GLN 181 HG3 -0.06 -0.00 0.00 -0.04 2.39 2.29 2bbyA12 GLN 181 HE21 0.04 -0.01 -0.13 -0.04 6.97 6.83 2bbyA12 GLN 181 HE22 0.00 -0.00 -0.06 -0.04 7.69 7.59 2bbyA12 HIS 182 H 0.15 0.39 -0.22 -0.55 8.41 8.18 2bbyA12 HIS 182 HA 0.04 0.01 0.43 -0.75 4.63 4.35 2bbyA12 HIS 182 HB2 0.02 0.00 0.12 -0.04 3.26 3.36 2bbyA12 HIS 182 HB3 0.03 0.04 0.18 -0.04 3.20 3.40 2bbyA12 HIS 182 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.86 2bbyA12 HIS 182 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2bbyA12 VAL 183 H 0.05 0.97 -0.13 -0.55 8.24 8.58 2bbyA12 VAL 183 HA -0.17 -0.01 0.44 -0.75 4.13 3.64 2bbyA12 VAL 183 HB 0.03 0.12 0.15 -0.04 2.12 2.37 2bbyA12 VAL 183 HG13 -0.03 -0.03 -0.12 -0.04 0.97 0.75 2bbyA12 VAL 183 HG23 0.04 -0.09 -0.18 -0.04 0.95 0.68 2bbyA12 LEU 184 H 0.04 0.64 -0.09 -0.55 8.37 8.42 2bbyA12 LEU 184 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 2bbyA12 LEU 184 HB2 0.15 0.14 0.15 -0.04 1.64 2.04 2bbyA12 LEU 184 HB3 0.32 -0.02 0.03 -0.04 1.64 1.92 2bbyA12 LEU 184 HG 0.02 0.24 0.06 -0.04 1.64 1.92 2bbyA12 LEU 184 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2bbyA12 LEU 184 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 2bbyA12 ASP 185 H 0.17 0.39 -0.31 -0.55 8.40 8.10 2bbyA12 ASP 185 HA 0.39 -0.00 0.36 -0.75 4.63 4.62 2bbyA12 ASP 185 HB2 0.20 0.24 0.17 -0.04 2.71 3.28 2bbyA12 ASP 185 HB3 0.18 -0.04 0.03 -0.04 2.70 2.83 2bbyA12 MET 186 H -0.01 0.35 -0.28 -0.55 8.47 7.99 2bbyA12 MET 186 HA -0.01 -0.00 0.42 -0.75 4.52 4.17 2bbyA12 MET 186 HB2 -0.11 0.15 0.18 -0.04 2.15 2.33 2bbyA12 MET 186 HB3 -0.10 -0.02 0.03 -0.04 2.03 1.91 2bbyA12 MET 186 HG2 -0.25 0.13 0.13 -0.04 2.63 2.59 2bbyA12 MET 186 HG3 -0.26 -0.05 0.04 -0.04 2.56 2.25 2bbyA12 MET 186 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.99 2bbyA12 LEU 187 H -0.02 0.55 -0.18 -0.55 8.37 8.17 2bbyA12 LEU 187 HA -0.16 -0.02 0.42 -0.75 4.35 3.84 2bbyA12 LEU 187 HB2 -0.19 0.15 0.19 -0.04 1.64 1.75 2bbyA12 LEU 187 HB3 0.09 -0.06 -0.01 -0.04 1.64 1.61 2bbyA12 LEU 187 HG -0.06 0.23 -0.06 -0.04 1.64 1.72 2bbyA12 LEU 187 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 2bbyA12 LEU 187 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 2bbyA12 PHE 188 H 0.06 0.72 -0.04 -0.55 8.34 8.53 2bbyA12 PHE 188 HA 0.15 0.01 0.36 -0.75 4.62 4.38 2bbyA12 PHE 188 HB2 0.06 0.09 0.15 -0.04 3.15 3.41 2bbyA12 PHE 188 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.03 2bbyA12 PHE 188 HD2 0.09 0.03 -0.14 -0.04 7.28 7.22 2bbyA12 PHE 188 HE2 0.12 -0.02 -0.06 -0.04 7.38 7.38 2bbyA12 PHE 188 HZ 0.06 0.05 -0.02 -0.04 7.32 7.38 2bbyA12 SER 189 H 0.13 0.50 -0.28 -0.55 8.46 8.28 2bbyA12 SER 189 HA 0.07 0.01 0.40 -0.75 4.49 4.22 2bbyA12 SER 189 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 2bbyA12 SER 189 HB3 0.05 -0.01 0.11 -0.04 3.93 4.05 2bbyA12 ALA 190 H -0.11 0.57 -0.11 -0.55 8.40 8.20 2bbyA12 ALA 190 HA -0.25 -0.01 0.44 -0.75 4.34 3.76 2bbyA12 ALA 190 HB3 -0.71 0.00 0.12 -0.04 1.41 0.78 2bbyA12 PHE 191 H -0.11 0.97 0.03 -0.55 8.34 8.68 2bbyA12 PHE 191 HA 0.20 0.25 0.46 -0.75 4.62 4.78 2bbyA12 PHE 191 HB2 -0.08 0.05 0.07 -0.04 3.15 3.16 2bbyA12 PHE 191 HB3 0.01 -0.05 0.03 -0.04 3.06 3.00 2bbyA12 PHE 191 HD2 -0.07 0.10 -0.07 -0.04 7.28 7.20 2bbyA12 PHE 191 HE2 0.04 0.06 0.02 -0.04 7.38 7.46 2bbyA12 PHE 191 HZ 0.16 -0.06 -0.27 -0.04 7.32 7.11 2bbyA12 GLU 192 H 0.11 0.35 -0.63 -0.55 8.60 7.88 2bbyA12 GLU 192 HA 0.10 -0.03 0.40 -0.75 4.29 4.01 2bbyA12 GLU 192 HB2 0.10 0.08 0.12 -0.04 2.09 2.35 2bbyA12 GLU 192 HB3 0.04 0.13 0.14 -0.04 1.99 2.26 2bbyA12 GLU 192 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 2bbyA12 GLU 192 HG3 0.04 -0.05 0.06 -0.04 2.34 2.36 2bbyA12 LYS 193 H 0.05 0.38 -0.36 -0.55 8.42 7.94 2bbyA12 LYS 193 HA -0.15 0.03 0.61 -0.75 4.32 4.06 2bbyA12 LYS 193 HB2 0.10 0.11 0.14 -0.04 1.87 2.18 2bbyA12 LYS 193 HB3 -0.18 -0.11 0.08 -0.04 1.79 1.54 2bbyA12 LYS 193 HG2 -0.00 0.33 0.14 -0.04 1.46 1.88 2bbyA12 LYS 193 HG3 0.01 -0.10 0.05 -0.04 1.46 1.38 2bbyA12 LYS 193 HD2 -0.05 -0.06 0.02 -0.04 1.69 1.56 2bbyA12 LYS 193 HD3 -0.03 0.03 -0.18 -0.04 1.68 1.46 2bbyA12 LYS 193 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2bbyA12 LYS 193 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.98 2bbyA12 HIS 194 H 0.24 0.37 -0.09 -0.55 8.41 8.39 2bbyA12 HIS 194 HA 0.07 0.05 0.65 -0.75 4.63 4.65 2bbyA12 HIS 194 HB2 -0.30 0.05 0.01 -0.04 3.26 2.97 2bbyA12 HIS 194 HB3 -0.11 -0.14 0.09 -0.04 3.20 2.99 2bbyA12 HIS 194 HD2 0.02 -0.09 0.15 -0.04 6.97 7.01 2bbyA12 HIS 194 HE1 0.02 -0.06 -0.02 -0.04 7.75 7.65 2bbyA12 GLN 195 H 0.14 0.10 0.13 -0.55 8.47 8.30 2bbyA12 GLN 195 HA 0.10 0.16 0.49 -0.75 4.36 4.36 2bbyA12 GLN 195 HB2 -0.06 0.03 0.11 -0.04 2.15 2.19 2bbyA12 GLN 195 HB3 -0.34 -0.06 0.05 -0.04 2.02 1.63 2bbyA12 GLN 195 HG2 -0.33 -0.03 -0.01 -0.04 2.40 1.99 2bbyA12 GLN 195 HG3 -0.80 -0.02 -0.02 -0.04 2.39 1.50 2bbyA12 GLN 195 HE21 -0.25 -0.06 0.18 -0.04 6.97 6.80 2bbyA12 GLN 195 HE22 -0.17 0.03 0.06 -0.04 7.69 7.57 2bbyA12 TYR 196 H 0.12 0.02 -0.25 -0.55 8.29 7.63 2bbyA12 TYR 196 HA 0.28 0.27 0.87 -0.75 4.56 5.23 2bbyA12 TYR 196 HB2 -0.04 -0.04 0.01 -0.04 3.06 2.94 2bbyA12 TYR 196 HB3 0.02 -0.05 -0.11 -0.04 2.98 2.80 2bbyA12 TYR 196 HD2 0.04 -0.02 -0.13 -0.04 7.15 7.01 2bbyA12 TYR 196 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 2bbyA12 TYR 197 H 0.43 0.36 0.23 -0.55 8.29 8.75 2bbyA12 TYR 197 HA 0.05 0.08 0.72 -0.75 4.56 4.66 2bbyA12 TYR 197 HB2 -0.31 0.06 -0.03 -0.04 3.06 2.74 2bbyA12 TYR 197 HB3 -0.10 -0.04 -0.06 -0.04 2.98 2.74 2bbyA12 TYR 197 HD2 -0.31 -0.07 -0.26 -0.04 7.15 6.47 2bbyA12 TYR 197 HE2 -0.03 0.07 0.00 -0.04 6.85 6.85 2bbyA12 ASN 198 H 0.14 0.10 0.17 -0.55 8.53 8.41 2bbyA12 ASN 198 HA 0.32 0.24 0.80 -0.75 4.76 5.37 2bbyA12 ASN 198 HB2 0.14 -0.06 0.29 -0.04 2.88 3.21 2bbyA12 ASN 198 HB3 0.10 0.10 0.19 -0.04 2.79 3.14 2bbyA12 ASN 198 HD21 0.06 0.10 0.08 -0.04 7.03 7.23 2bbyA12 ASN 198 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 2bbyA12 LEU 199 H 0.28 0.24 0.14 -0.55 8.37 8.49 2bbyA12 LEU 199 HA 0.00 0.12 0.36 -0.75 4.35 4.08 2bbyA12 LEU 199 HB2 0.12 -0.03 0.13 -0.04 1.64 1.82 2bbyA12 LEU 199 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2bbyA12 LEU 199 HG 0.44 0.00 0.05 -0.04 1.64 2.10 2bbyA12 LEU 199 HD13 0.20 0.01 -0.01 -0.04 0.93 1.09 2bbyA12 LEU 199 HD23 -0.52 0.02 -0.05 -0.04 0.89 0.30 2bbyA12 LYS 200 H 0.09 0.10 -0.11 -0.55 8.42 7.94 2bbyA12 LYS 200 HA 0.03 0.08 0.38 -0.75 4.32 4.06 2bbyA12 LYS 200 HB2 0.05 0.01 0.11 -0.04 1.87 1.99 2bbyA12 LYS 200 HB3 0.05 -0.01 0.04 -0.04 1.79 1.82 2bbyA12 LYS 200 HG2 0.03 0.03 -0.03 -0.04 1.46 1.44 2bbyA12 LYS 200 HG3 0.03 0.02 -0.04 -0.04 1.46 1.42 2bbyA12 LYS 200 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2bbyA12 LYS 200 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 2bbyA12 LYS 200 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2bbyA12 LYS 200 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2bbyA12 ASP 201 H 0.08 0.05 -0.33 -0.55 8.40 7.66 2bbyA12 ASP 201 HA 0.06 0.09 0.49 -0.75 4.63 4.51 2bbyA12 ASP 201 HB2 0.19 -0.00 0.14 -0.04 2.71 3.00 2bbyA12 ASP 201 HB3 0.22 0.08 0.02 -0.04 2.70 2.98 2bbyA12 LEU 202 H 0.05 0.43 -0.18 -0.55 8.37 8.12 2bbyA12 LEU 202 HA -0.10 0.04 0.35 -0.75 4.35 3.88 2bbyA12 LEU 202 HB2 -0.05 0.06 0.13 -0.04 1.64 1.74 2bbyA12 LEU 202 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.44 2bbyA12 LEU 202 HG 0.02 0.02 -0.10 -0.04 1.64 1.54 2bbyA12 LEU 202 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.64 2bbyA12 LEU 202 HD23 -0.23 0.01 -0.07 -0.04 0.89 0.55 2bbyA12 VAL 203 H -0.01 0.43 -0.23 -0.55 8.24 7.88 2bbyA12 VAL 203 HA -0.03 0.31 0.49 -0.75 4.13 4.15 2bbyA12 VAL 203 HB -0.01 -0.03 -0.02 -0.04 2.12 2.02 2bbyA12 VAL 203 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 2bbyA12 VAL 203 HG23 0.00 0.01 0.11 -0.04 0.95 1.03 2bbyA12 ASP 204 H -0.00 0.30 -0.30 -0.55 8.40 7.85 2bbyA12 ASP 204 HA -0.01 -0.01 0.32 -0.75 4.63 4.18 2bbyA12 ASP 204 HB2 0.01 -0.01 0.13 -0.04 2.71 2.79 2bbyA12 ASP 204 HB3 0.01 0.13 0.13 -0.04 2.70 2.92 2bbyA12 ILE 205 H -0.04 0.35 -0.28 -0.55 8.25 7.73 2bbyA12 ILE 205 HA -0.04 0.00 0.40 -0.75 4.18 3.79 2bbyA12 ILE 205 HB -0.11 0.11 0.08 -0.04 1.89 1.92 2bbyA12 ILE 205 HG12 -0.07 -0.04 0.01 -0.04 1.49 1.35 2bbyA12 ILE 205 HG13 -0.05 0.20 0.08 -0.04 1.21 1.40 2bbyA12 ILE 205 HG23 -0.12 -0.02 -0.01 -0.04 0.93 0.74 2bbyA12 ILE 205 HD13 -0.29 -0.03 -0.05 -0.04 0.88 0.47 2bbyA12 THR 206 H -0.05 0.37 -0.49 -0.55 8.28 7.56 2bbyA12 THR 206 HA -0.04 0.05 0.73 -0.75 4.39 4.37 2bbyA12 THR 206 HB -0.04 -0.17 0.02 -0.04 4.32 4.09 2bbyA12 THR 206 HG23 -0.09 -0.00 -0.18 -0.04 1.22 0.91 2bbyA12 LYS 207 H -0.02 0.13 0.04 -0.55 8.42 8.02 2bbyA12 LYS 207 HA -0.02 0.17 0.50 -0.75 4.32 4.23 2bbyA12 LYS 207 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 2bbyA12 LYS 207 HB3 -0.01 -0.06 0.18 -0.04 1.79 1.86 2bbyA12 LYS 207 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 2bbyA12 LYS 207 HG3 -0.01 0.08 0.01 -0.04 1.46 1.49 2bbyA12 LYS 207 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2bbyA12 LYS 207 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2bbyA12 LYS 207 HE2 -0.01 0.09 0.01 -0.04 2.99 3.04 2bbyA12 LYS 207 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 2bbyA12 GLN 208 H -0.02 0.14 -1.01 -0.55 8.47 7.04 2bbyA12 GLN 208 HA -0.04 0.11 0.55 -0.75 4.36 4.23 2bbyA12 GLN 208 HB2 0.02 0.02 -0.05 -0.04 2.15 2.11 2bbyA12 GLN 208 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 2bbyA12 GLN 208 HG2 -0.06 0.00 -0.04 -0.04 2.40 2.26 2bbyA12 GLN 208 HG3 -0.03 -0.07 -0.14 -0.04 2.39 2.11 2bbyA12 GLN 208 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 2bbyA12 GLN 208 HE22 -0.06 0.03 -0.04 -0.04 7.69 7.58 2bbyA12 PRO 209 HA 0.00 0.07 0.36 -0.51 4.44 4.36 2bbyA12 PRO 209 HB2 0.07 -0.17 0.07 -0.04 2.28 2.21 2bbyA12 PRO 209 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 2bbyA12 PRO 209 HG2 -0.05 0.02 0.09 -0.04 2.03 2.06 2bbyA12 PRO 209 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 2bbyA12 PRO 209 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 2bbyA12 PRO 209 HD3 -0.04 0.26 0.23 -0.04 3.65 4.06 2bbyA12 VAL 210 H -0.00 0.19 0.19 -0.55 8.24 8.06 2bbyA12 VAL 210 HA -0.04 0.16 0.44 -0.75 4.13 3.93 2bbyA12 VAL 210 HB -0.05 0.02 0.03 -0.04 2.12 2.08 2bbyA12 VAL 210 HG13 -0.01 0.04 0.06 -0.04 0.97 1.02 2bbyA12 VAL 210 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.97 2bbyA12 VAL 211 H 0.00 0.12 -0.11 -0.55 8.24 7.71 2bbyA12 VAL 211 HA -0.03 0.08 0.31 -0.75 4.13 3.74 2bbyA12 VAL 211 HB 0.02 0.07 0.01 -0.04 2.12 2.17 2bbyA12 VAL 211 HG13 0.01 0.01 0.04 -0.04 0.97 1.00 2bbyA12 VAL 211 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.84 2bbyA12 TYR 212 H 0.10 0.11 -0.63 -0.55 8.29 7.33 2bbyA12 TYR 212 HA -0.04 0.06 0.46 -0.75 4.56 4.28 2bbyA12 TYR 212 HB2 -0.03 -0.05 0.04 -0.04 3.06 2.97 2bbyA12 TYR 212 HB3 -0.04 0.19 0.02 -0.04 2.98 3.11 2bbyA12 TYR 212 HD2 -0.03 0.04 -0.12 -0.04 7.15 7.00 2bbyA12 TYR 212 HE2 -0.02 -0.04 -0.12 -0.04 6.85 6.62 2bbyA12 LEU 213 H 0.04 0.51 -0.07 -0.55 8.37 8.29 2bbyA12 LEU 213 HA -0.14 0.01 0.39 -0.75 4.35 3.86 2bbyA12 LEU 213 HB2 -0.11 0.01 0.15 -0.04 1.64 1.65 2bbyA12 LEU 213 HB3 -0.15 -0.03 -0.03 -0.04 1.64 1.39 2bbyA12 LEU 213 HG 0.06 0.08 -0.11 -0.04 1.64 1.63 2bbyA12 LEU 213 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2bbyA12 LEU 213 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.76 2bbyA12 LYS 214 H -0.16 1.19 -0.00 -0.55 8.42 8.89 2bbyA12 LYS 214 HA -0.56 0.01 0.35 -0.75 4.32 3.37 2bbyA12 LYS 214 HB2 -0.12 0.04 0.03 -0.04 1.87 1.77 2bbyA12 LYS 214 HB3 -0.17 0.00 -0.05 -0.04 1.79 1.53 2bbyA12 LYS 214 HG2 -0.39 -0.02 -0.04 -0.04 1.46 0.97 2bbyA12 LYS 214 HG3 -0.16 0.03 -0.16 -0.04 1.46 1.14 2bbyA12 LYS 214 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.62 2bbyA12 LYS 214 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 2bbyA12 LYS 214 HE2 -0.03 -0.13 -0.27 -0.04 2.99 2.52 2bbyA12 LYS 214 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.91 2bbyA12 GLU 215 H -0.17 0.42 -0.42 -0.55 8.60 7.88 2bbyA12 GLU 215 HA -0.09 0.04 0.42 -0.75 4.29 3.91 2bbyA12 GLU 215 HB2 -0.25 0.15 0.18 -0.04 2.09 2.13 2bbyA12 GLU 215 HB3 -0.13 -0.05 0.02 -0.04 1.99 1.78 2bbyA12 GLU 215 HG2 -0.07 0.09 0.10 -0.04 2.34 2.42 2bbyA12 GLU 215 HG3 -0.05 -0.07 0.04 -0.04 2.34 2.21 2bbyA12 ILE 216 H -0.27 0.40 -0.23 -0.55 8.25 7.60 2bbyA12 ILE 216 HA -0.13 0.02 0.45 -0.75 4.18 3.77 2bbyA12 ILE 216 HB -0.20 0.13 0.17 -0.04 1.89 1.95 2bbyA12 ILE 216 HG12 -0.25 -0.06 0.02 -0.04 1.49 1.16 2bbyA12 ILE 216 HG13 -0.52 0.14 0.08 -0.04 1.21 0.87 2bbyA12 ILE 216 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.70 2bbyA12 ILE 216 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.55 2bbyA12 LEU 217 H -0.23 0.64 -0.10 -0.55 8.37 8.13 2bbyA12 LEU 217 HA -0.02 -0.00 0.45 -0.75 4.35 4.02 2bbyA12 LEU 217 HB2 -0.76 0.07 0.08 -0.04 1.64 0.98 2bbyA12 LEU 217 HB3 -0.26 -0.05 0.02 -0.04 1.64 1.31 2bbyA12 LEU 217 HG -0.24 0.13 0.03 -0.04 1.64 1.51 2bbyA12 LEU 217 HD13 -0.59 -0.03 -0.16 -0.04 0.93 0.11 2bbyA12 LEU 217 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2bbyA12 LYS 218 H -0.12 0.52 -0.35 -0.55 8.42 7.92 2bbyA12 LYS 218 HA 0.27 0.01 0.33 -0.75 4.32 4.17 2bbyA12 LYS 218 HB2 0.02 0.03 0.08 -0.04 1.87 1.97 2bbyA12 LYS 218 HB3 0.00 0.08 0.15 -0.04 1.79 1.98 2bbyA12 LYS 218 HG2 0.07 0.02 -0.18 -0.04 1.46 1.33 2bbyA12 LYS 218 HG3 0.14 -0.03 0.03 -0.04 1.46 1.56 2bbyA12 LYS 218 HD2 0.07 -0.05 -0.04 -0.04 1.69 1.63 2bbyA12 LYS 218 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2bbyA12 LYS 218 HE2 0.04 0.02 -0.04 -0.04 2.99 2.96 2bbyA12 LYS 218 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 2bbyA12 GLU 219 H 0.02 0.33 -0.30 -0.55 8.60 8.10 2bbyA12 GLU 219 HA 0.08 0.05 0.55 -0.75 4.29 4.21 2bbyA12 GLU 219 HB2 0.03 0.05 0.18 -0.04 2.09 2.30 2bbyA12 GLU 219 HB3 0.09 -0.05 0.02 -0.04 1.99 2.01 2bbyA12 GLU 219 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 2bbyA12 GLU 219 HG3 0.00 0.10 0.06 -0.04 2.34 2.46 2bbyA12 ILE 220 H 0.07 0.31 0.04 -0.55 8.25 8.11 2bbyA12 ILE 220 HA 0.18 0.17 0.91 -0.75 4.18 4.69 2bbyA12 ILE 220 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 2bbyA12 ILE 220 HG12 0.00 0.20 0.11 -0.04 1.49 1.77 2bbyA12 ILE 220 HG13 -0.02 -0.01 -0.19 -0.04 1.21 0.95 2bbyA12 ILE 220 HG23 0.10 -0.03 -0.10 -0.04 0.93 0.85 2bbyA12 ILE 220 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 2bbyA12 GLY 221 H 0.11 0.15 0.08 -0.55 8.43 8.23 2bbyA12 GLY 221 HA2 0.10 0.10 0.68 -0.51 4.01 4.37 2bbyA12 GLY 221 HA3 0.32 -0.16 0.46 -0.51 4.01 4.12 2bbyA12 VAL 222 H 0.34 -0.08 0.36 -0.55 8.24 8.31 2bbyA12 VAL 222 HA -0.00 0.18 0.71 -0.75 4.13 4.26 2bbyA12 VAL 222 HB -0.01 -0.06 0.04 -0.04 2.12 2.05 2bbyA12 VAL 222 HG13 -0.07 0.02 0.11 -0.04 0.97 0.99 2bbyA12 VAL 222 HG23 0.02 0.08 -0.17 -0.04 0.95 0.84 2bbyA12 GLN 223 H -0.27 0.23 0.23 -0.55 8.47 8.12 2bbyA12 GLN 223 HA -0.89 0.40 0.93 -0.75 4.36 4.06 2bbyA12 GLN 223 HB2 -1.63 0.04 -0.15 -0.04 2.15 0.37 2bbyA12 GLN 223 HB3 -0.50 -0.02 -0.00 -0.04 2.02 1.46 2bbyA12 GLN 223 HG2 -0.39 -0.03 -0.06 -0.04 2.40 1.89 2bbyA12 GLN 223 HG3 -0.35 -0.03 -0.15 -0.04 2.39 1.82 2bbyA12 GLN 223 HE21 -0.94 -0.11 -0.20 -0.04 6.97 5.68 2bbyA12 GLN 223 HE22 -1.43 -0.00 -0.05 -0.04 7.69 6.16 2bbyA12 ASN 224 H -0.32 0.22 0.21 -0.55 8.53 8.09 2bbyA12 ASN 224 HA -0.13 0.08 0.69 -0.75 4.76 4.64 2bbyA12 ASN 224 HB2 -0.10 -0.04 0.04 -0.04 2.88 2.73 2bbyA12 ASN 224 HB3 -0.09 0.01 -0.01 -0.04 2.79 2.66 2bbyA12 ASN 224 HD21 -0.01 -0.05 -0.13 -0.04 7.03 6.79 2bbyA12 ASN 224 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.67 2bbyA12 VAL 225 H -0.11 0.16 0.11 -0.55 8.24 7.86 2bbyA12 VAL 225 HA -0.06 0.20 0.59 -0.75 4.13 4.11 2bbyA12 VAL 225 HB -0.14 0.03 0.01 -0.04 2.12 1.98 2bbyA12 VAL 225 HG13 -0.11 -0.00 -0.09 -0.04 0.97 0.73 2bbyA12 VAL 225 HG23 -0.11 -0.00 0.05 -0.04 0.95 0.86 2bbyA12 LYS 226 H 0.00 -0.01 0.06 -0.55 8.42 7.91 2bbyA12 LYS 226 HA -0.03 0.29 0.80 -0.75 4.32 4.62 2bbyA12 LYS 226 HB2 -0.04 -0.13 0.04 -0.04 1.87 1.70 2bbyA12 LYS 226 HB3 -0.05 -0.04 0.14 -0.04 1.79 1.80 2bbyA12 LYS 226 HG2 -0.08 0.13 -0.34 -0.04 1.46 1.12 2bbyA12 LYS 226 HG3 -0.08 0.15 -0.49 -0.04 1.46 1.01 2bbyA12 LYS 226 HD2 -0.19 0.06 -0.14 -0.04 1.69 1.38 2bbyA12 LYS 226 HD3 -0.13 -0.05 -0.07 -0.04 1.68 1.39 2bbyA12 LYS 226 HE2 -0.10 -0.07 -0.01 -0.04 2.99 2.77 2bbyA12 LYS 226 HE3 -0.11 0.03 -0.04 -0.04 2.99 2.83 2bbyA12 GLY 227 H -0.01 0.19 0.12 -0.55 8.43 8.18 2bbyA12 GLY 227 HA2 0.03 0.11 0.37 -0.51 4.01 4.01 2bbyA12 GLY 227 HA3 -0.00 0.05 0.38 -0.51 4.01 3.92 2bbyA12 ILE 228 H -0.01 0.08 -0.09 -0.55 8.25 7.68 2bbyA12 ILE 228 HA -0.17 0.18 0.57 -0.75 4.18 4.01 2bbyA12 ILE 228 HB -0.08 0.05 0.15 -0.04 1.89 1.97 2bbyA12 ILE 228 HG12 -0.03 -0.07 -0.02 -0.04 1.49 1.34 2bbyA12 ILE 228 HG13 -0.02 -0.02 -0.27 -0.04 1.21 0.86 2bbyA12 ILE 228 HG23 -0.05 0.01 0.00 -0.04 0.93 0.85 2bbyA12 ILE 228 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 2bbyA12 HIS 229 H 0.21 0.82 -0.97 -0.55 8.41 7.92 2bbyA12 HIS 229 HA -0.03 -0.00 0.31 -0.75 4.63 4.15 2bbyA12 HIS 229 HB2 -0.01 0.18 0.09 -0.04 3.26 3.48 2bbyA12 HIS 229 HB3 -0.01 -0.07 0.16 -0.04 3.20 3.23 2bbyA12 HIS 229 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.87 2bbyA12 HIS 229 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2bbyA12 LYS 230 H 0.03 -0.05 -0.27 -0.55 8.42 7.58 2bbyA12 LYS 230 HA 0.02 0.07 0.35 -0.75 4.32 4.00 2bbyA12 LYS 230 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 2bbyA12 LYS 230 HB3 -0.03 0.07 -0.08 -0.04 1.79 1.70 2bbyA12 LYS 230 HG2 -0.02 0.09 -0.08 -0.04 1.46 1.41 2bbyA12 LYS 230 HG3 -0.02 -0.20 -0.13 -0.04 1.46 1.07 2bbyA12 LYS 230 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.54 2bbyA12 LYS 230 HD3 -0.06 0.07 -0.05 -0.04 1.68 1.60 2bbyA12 LYS 230 HE2 -0.03 -0.18 -0.02 -0.04 2.99 2.71 2bbyA12 LYS 230 HE3 -0.05 0.06 -0.01 -0.04 2.99 2.95 2bbyA12 ASN 231 H 0.05 0.14 0.29 -0.55 8.53 8.46 2bbyA12 ASN 231 HA -0.02 0.13 0.55 -0.75 4.76 4.66 2bbyA12 ASN 231 HB2 0.13 -0.20 0.28 -0.04 2.88 3.06 2bbyA12 ASN 231 HB3 0.14 0.00 0.09 -0.04 2.79 2.98 2bbyA12 ASN 231 HD21 0.08 -0.15 0.16 -0.04 7.03 7.08 2bbyA12 ASN 231 HD22 0.08 0.07 0.12 -0.04 7.74 7.97 2bbyA12 THR 232 H -0.09 0.36 0.31 -0.55 8.28 8.30 2bbyA12 THR 232 HA 0.19 0.12 0.64 -0.75 4.39 4.58 2bbyA12 THR 232 HB 0.26 -0.02 -0.10 -0.04 4.32 4.41 2bbyA12 THR 232 HG23 -0.03 0.03 -0.38 -0.04 1.22 0.81 2bbyA12 TRP 233 H 0.45 0.75 0.36 -0.55 7.97 8.98 2bbyA12 TRP 233 HA 0.13 0.40 0.99 -0.75 4.62 5.39 2bbyA12 TRP 233 HB2 0.20 0.04 0.09 -0.04 3.23 3.52 2bbyA12 TRP 233 HB3 0.17 -0.04 0.06 -0.04 3.23 3.37 2bbyA12 TRP 233 HD1 0.09 -0.11 -0.17 -0.04 7.22 6.99 2bbyA12 TRP 233 HE1 0.05 -0.10 -0.07 -0.04 10.20 10.03 2bbyA12 TRP 233 HE3 0.04 -0.14 0.08 -0.04 7.59 7.53 2bbyA12 TRP 233 HZ2 0.03 -0.06 -0.08 -0.04 7.44 7.29 2bbyA12 TRP 233 HZ3 0.02 0.17 -0.45 -0.04 7.13 6.83 2bbyA12 TRP 233 HH2 0.02 -0.00 -0.14 -0.04 7.19 7.02 2bbyA12 GLU 234 H 0.25 0.14 0.23 -0.55 8.60 8.67 2bbyA12 GLU 234 HA -0.24 0.20 0.81 -0.75 4.29 4.30 2bbyA12 GLU 234 HB2 -0.03 -0.06 -0.08 -0.04 2.09 1.88 2bbyA12 GLU 234 HB3 -0.19 0.11 0.00 -0.04 1.99 1.87 2bbyA12 GLU 234 HG2 0.04 -0.01 -0.18 -0.04 2.34 2.14 2bbyA12 GLU 234 HG3 0.18 0.26 -0.30 -0.04 2.34 2.43 2bbyA12 LEU 235 H -1.05 0.18 0.10 -0.55 8.37 7.05 2bbyA12 LEU 235 HA -0.20 0.06 0.43 -0.75 4.35 3.89 2bbyA12 LEU 235 HB2 -0.51 0.01 0.12 -0.04 1.64 1.21 2bbyA12 LEU 235 HB3 -0.29 0.06 -0.07 -0.04 1.64 1.30 2bbyA12 LEU 235 HG -1.04 -0.05 -0.02 -0.04 1.64 0.50 2bbyA12 LEU 235 HD13 -0.85 0.01 -0.09 -0.04 0.93 -0.05 2bbyA12 LEU 235 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.52 2bbyA12 LYS 236 H -0.07 1.18 0.55 -0.55 8.42 9.52 2bbyA12 LYS 236 HA -0.06 0.01 0.42 -0.75 4.32 3.93 2bbyA12 LYS 236 HB2 0.04 0.24 0.10 -0.04 1.87 2.21 2bbyA12 LYS 236 HB3 -0.02 -0.10 0.25 -0.04 1.79 1.88 2bbyA12 LYS 236 HG2 0.06 -0.26 0.00 -0.04 1.46 1.23 2bbyA12 LYS 236 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 2bbyA12 LYS 236 HD2 0.10 0.13 0.01 -0.04 1.69 1.89 2bbyA12 LYS 236 HD3 0.27 0.01 0.04 -0.04 1.68 1.95 2bbyA12 LYS 236 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 2bbyA12 LYS 236 HE3 0.07 0.01 0.02 -0.04 2.99 3.05 2bbyA12 PRO 237 HA -0.13 0.12 0.51 -0.51 4.44 4.43 2bbyA12 PRO 237 HB2 -0.06 0.01 0.05 -0.04 2.28 2.24 2bbyA12 PRO 237 HB3 -0.06 0.07 0.09 -0.04 2.02 2.08 2bbyA12 PRO 237 HG2 -0.04 -0.01 -0.03 -0.04 2.03 1.90 2bbyA12 PRO 237 HG3 -0.06 0.05 0.06 -0.04 2.03 2.04 2bbyA12 PRO 237 HD2 -0.05 -0.01 0.22 -0.04 3.68 3.80 2bbyA12 PRO 237 HD3 -0.09 0.39 0.32 -0.04 3.65 4.22 2bbyA12 GLU 238 H -0.05 0.11 -0.32 -0.55 8.60 7.79 2bbyA12 GLU 238 HA 0.00 0.05 0.34 -0.75 4.29 3.94 2bbyA12 GLU 238 HB2 0.21 -0.00 0.03 -0.04 2.09 2.29 2bbyA12 GLU 238 HB3 0.12 0.02 -0.01 -0.04 1.99 2.07 2bbyA12 GLU 238 HG2 0.02 -0.04 0.06 -0.04 2.34 2.35 2bbyA12 GLU 238 HG3 0.06 0.03 0.03 -0.04 2.34 2.41 2bbyA12 TYR 239 H -0.24 0.14 -0.30 -0.55 8.29 7.34 2bbyA12 TYR 239 HA -0.22 0.21 0.72 -0.75 4.56 4.53 2bbyA12 TYR 239 HB2 0.08 -0.04 0.15 -0.04 3.06 3.21 2bbyA12 TYR 239 HB3 0.01 0.01 -0.12 -0.04 2.98 2.83 2bbyA12 TYR 239 HD2 0.07 -0.09 -0.03 -0.04 7.15 7.05 2bbyA12 TYR 239 HE2 0.04 -0.00 0.01 -0.04 6.85 6.86 2bbyA12 ARG 240 H -0.32 0.21 -0.28 -0.55 8.46 7.52 2bbyA12 ARG 240 HA -0.17 -0.00 0.56 -0.75 4.34 3.98 2bbyA12 ARG 240 HB2 -0.13 0.00 0.18 -0.04 1.90 1.91 2bbyA12 ARG 240 HB3 0.01 0.17 0.07 -0.04 1.80 2.00 2bbyA12 ARG 240 HG2 -0.45 0.01 0.05 -0.04 1.67 1.24 2bbyA12 ARG 240 HG3 -0.10 0.04 -0.05 -0.04 1.67 1.52 2bbyA12 ARG 240 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 2bbyA12 ARG 240 HD3 0.22 0.10 0.04 -0.04 3.22 3.54 2bbyA12 HIS 241 H 0.13 0.32 0.27 -0.55 8.41 8.58 2bbyA12 HIS 241 HA 0.02 0.10 0.35 -0.75 4.63 4.35 2bbyA12 HIS 241 HB2 0.08 -0.04 0.06 -0.04 3.26 3.32 2bbyA12 HIS 241 HB3 0.05 -0.03 0.08 -0.04 3.20 3.26 2bbyA12 HIS 241 HD2 0.04 -0.02 -0.00 -0.04 6.97 6.94 2bbyA12 HIS 241 HE1 0.15 -0.04 0.07 -0.04 7.75 7.88 2bbyA12 TYR 242 H 0.19 0.01 -0.41 -0.55 8.29 7.53 2bbyA12 TYR 242 HA -0.02 0.09 0.71 -0.75 4.56 4.59 2bbyA12 TYR 242 HB2 0.04 -0.01 -0.01 -0.04 3.06 3.04 2bbyA12 TYR 242 HB3 0.04 -0.01 0.09 -0.04 2.98 3.06 2bbyA12 TYR 242 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 2bbyA12 TYR 242 HE2 -0.00 -0.00 -0.09 -0.04 6.85 6.72 2bbyA12 GLN 243 H -0.48 0.12 0.01 -0.55 8.47 7.58 2bbyA12 GLN 243 HA -0.92 0.08 0.21 -0.75 4.36 2.98 2bbyA12 GLN 243 HB2 -0.24 -0.02 0.02 -0.04 2.15 1.87 2bbyA12 GLN 243 HB3 -0.18 0.22 -0.22 -0.04 2.02 1.80 2bbyA12 GLN 243 HG2 -0.16 0.02 -0.32 -0.04 2.40 1.91 2bbyA12 GLN 243 HG3 -0.17 -0.05 -0.05 -0.04 2.39 2.08 2bbyA12 GLN 243 HE21 -0.09 0.19 -0.12 -0.04 6.97 6.91 2bbyA12 GLN 243 HE22 -0.08 -0.04 -0.03 -0.04 7.69 7.49