============================================================================= 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 9.723 -2.146 -4.823 -99.200 -91.000 PHE 14 1.000 3.563 -1.287 5.708 -99.200 -91.000 PHE 17 1.000 -1.254 4.737 4.009 -99.200 -91.000 HIS 20 0.900 1.389 13.841 6.603 -99.200 -91.000 TYR 22 0.840 -6.853 9.628 7.883 -99.200 -91.000 TYR 23 0.840 0.226 9.443 2.217 -99.200 -91.000 TYR 38 0.840 -0.680 -4.194 -8.930 -99.200 -91.000 HIS 55 0.900 -18.831 14.525 -1.327 -99.200 -91.000 TRP 59 1.040 -8.033 5.157 -1.047 -99.200 -91.000 TRP6 59 1.020 -9.221 3.122 -1.467 -99.200 -91.000 TYR 65 0.840 -6.016 -8.254 7.192 -99.200 -91.000 HIS 67 0.900 -1.995 -12.280 10.891 -99.200 -91.000 TYR 68 0.840 5.657 -7.492 6.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bbyA1 ARG 175 H 0.02 0.09 0.07 -0.55 8.46 8.08 2bbyA1 ARG 175 HA 0.01 0.06 0.17 -0.75 4.34 3.83 2bbyA1 ARG 175 HB2 0.02 -0.06 0.18 -0.04 1.90 2.00 2bbyA1 ARG 175 HB3 0.01 0.10 0.09 -0.04 1.80 1.97 2bbyA1 ARG 175 HG2 0.02 0.10 0.04 -0.04 1.67 1.79 2bbyA1 ARG 175 HG3 0.04 -0.23 0.01 -0.04 1.67 1.44 2bbyA1 ARG 175 HD2 0.05 -0.06 0.05 -0.04 3.22 3.22 2bbyA1 ARG 175 HD3 0.03 0.08 0.04 -0.04 3.22 3.33 2bbyA1 ALA 176 H 0.04 0.22 0.10 -0.55 8.40 8.20 2bbyA1 ALA 176 HA -0.02 0.13 0.51 -0.75 4.34 4.21 2bbyA1 ALA 176 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2bbyA1 ARG 177 H 0.05 0.10 -0.87 -0.55 8.46 7.19 2bbyA1 ARG 177 HA 0.11 0.08 0.43 -0.75 4.34 4.21 2bbyA1 ARG 177 HB2 0.04 0.01 0.04 -0.04 1.90 1.95 2bbyA1 ARG 177 HB3 0.03 0.06 -0.01 -0.04 1.80 1.84 2bbyA1 ARG 177 HG2 0.02 0.01 -0.09 -0.04 1.67 1.57 2bbyA1 ARG 177 HG3 0.04 -0.03 0.11 -0.04 1.67 1.74 2bbyA1 ARG 177 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 2bbyA1 ARG 177 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2bbyA1 ALA 178 H 0.03 0.32 -0.31 -0.55 8.40 7.90 2bbyA1 ALA 178 HA 0.03 0.08 0.40 -0.75 4.34 4.10 2bbyA1 ALA 178 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2bbyA1 ASP 179 H 0.05 0.14 -0.21 -0.55 8.40 7.82 2bbyA1 ASP 179 HA 0.13 0.07 0.36 -0.75 4.63 4.44 2bbyA1 ASP 179 HB2 -0.03 0.13 0.13 -0.04 2.71 2.90 2bbyA1 ASP 179 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 2bbyA1 LYS 180 H 0.20 0.26 -0.31 -0.55 8.42 8.01 2bbyA1 LYS 180 HA 0.13 0.02 0.33 -0.75 4.32 4.05 2bbyA1 LYS 180 HB2 0.13 -0.01 0.11 -0.04 1.87 2.06 2bbyA1 LYS 180 HB3 0.08 0.12 0.21 -0.04 1.79 2.16 2bbyA1 LYS 180 HG2 0.02 0.03 -0.25 -0.04 1.46 1.22 2bbyA1 LYS 180 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.39 2bbyA1 LYS 180 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 2bbyA1 LYS 180 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2bbyA1 LYS 180 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2bbyA1 LYS 180 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2bbyA1 GLN 181 H 0.07 0.55 -0.04 -0.55 8.47 8.50 2bbyA1 GLN 181 HA 0.04 0.02 0.42 -0.75 4.36 4.09 2bbyA1 GLN 181 HB2 0.00 -0.01 0.13 -0.04 2.15 2.23 2bbyA1 GLN 181 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 2bbyA1 GLN 181 HG2 -0.03 -0.00 -0.01 -0.04 2.40 2.32 2bbyA1 GLN 181 HG3 0.02 -0.00 -0.12 -0.04 2.39 2.25 2bbyA1 GLN 181 HE21 -0.01 -0.03 0.07 -0.04 6.97 6.96 2bbyA1 GLN 181 HE22 -0.31 0.01 0.01 -0.04 7.69 7.36 2bbyA1 HIS 182 H 0.16 0.52 -0.16 -0.55 8.41 8.38 2bbyA1 HIS 182 HA 0.04 0.02 0.45 -0.75 4.63 4.38 2bbyA1 HIS 182 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 2bbyA1 HIS 182 HB3 0.03 0.02 0.13 -0.04 3.20 3.34 2bbyA1 HIS 182 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.84 2bbyA1 HIS 182 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 2bbyA1 VAL 183 H 0.10 0.96 -0.10 -0.55 8.24 8.65 2bbyA1 VAL 183 HA -0.12 0.01 0.46 -0.75 4.13 3.72 2bbyA1 VAL 183 HB 0.08 0.09 0.13 -0.04 2.12 2.38 2bbyA1 VAL 183 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.79 2bbyA1 VAL 183 HG23 0.10 -0.08 -0.08 -0.04 0.95 0.85 2bbyA1 LEU 184 H 0.07 0.60 -0.15 -0.55 8.37 8.34 2bbyA1 LEU 184 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 2bbyA1 LEU 184 HB2 0.19 0.17 0.15 -0.04 1.64 2.11 2bbyA1 LEU 184 HB3 0.33 -0.04 0.00 -0.04 1.64 1.89 2bbyA1 LEU 184 HG 0.05 0.23 0.10 -0.04 1.64 1.98 2bbyA1 LEU 184 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 2bbyA1 LEU 184 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2bbyA1 ASP 185 H 0.14 0.39 -0.33 -0.55 8.40 8.05 2bbyA1 ASP 185 HA 0.29 -0.01 0.36 -0.75 4.63 4.53 2bbyA1 ASP 185 HB2 0.10 0.25 0.17 -0.04 2.71 3.18 2bbyA1 ASP 185 HB3 0.12 -0.04 0.03 -0.04 2.70 2.77 2bbyA1 MET 186 H -0.03 0.36 -0.33 -0.55 8.47 7.92 2bbyA1 MET 186 HA -0.03 0.01 0.44 -0.75 4.52 4.19 2bbyA1 MET 186 HB2 -0.10 0.16 0.16 -0.04 2.15 2.33 2bbyA1 MET 186 HB3 -0.09 -0.02 0.03 -0.04 2.03 1.90 2bbyA1 MET 186 HG2 -0.24 0.10 0.10 -0.04 2.63 2.54 2bbyA1 MET 186 HG3 -0.22 -0.03 0.03 -0.04 2.56 2.30 2bbyA1 MET 186 HE3 -0.12 -0.00 0.01 -0.04 2.10 1.94 2bbyA1 LEU 187 H -0.02 0.47 -0.18 -0.55 8.37 8.09 2bbyA1 LEU 187 HA -0.16 -0.00 0.44 -0.75 4.35 3.88 2bbyA1 LEU 187 HB2 -0.18 0.11 0.17 -0.04 1.64 1.70 2bbyA1 LEU 187 HB3 0.09 -0.05 -0.01 -0.04 1.64 1.63 2bbyA1 LEU 187 HG -0.05 0.25 -0.03 -0.04 1.64 1.77 2bbyA1 LEU 187 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2bbyA1 LEU 187 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.66 2bbyA1 PHE 188 H 0.09 0.73 -0.04 -0.55 8.34 8.56 2bbyA1 PHE 188 HA 0.11 0.02 0.35 -0.75 4.62 4.34 2bbyA1 PHE 188 HB2 0.03 0.11 0.15 -0.04 3.15 3.40 2bbyA1 PHE 188 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 2bbyA1 PHE 188 HD2 0.03 0.05 -0.14 -0.04 7.28 7.19 2bbyA1 PHE 188 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.30 2bbyA1 PHE 188 HZ -0.01 0.02 -0.07 -0.04 7.32 7.22 2bbyA1 SER 189 H 0.12 0.49 -0.28 -0.55 8.46 8.26 2bbyA1 SER 189 HA 0.06 0.01 0.39 -0.75 4.49 4.18 2bbyA1 SER 189 HB2 0.00 -0.06 0.05 -0.04 3.95 3.90 2bbyA1 SER 189 HB3 0.04 0.01 0.12 -0.04 3.93 4.06 2bbyA1 ALA 190 H -0.13 0.58 -0.15 -0.55 8.40 8.16 2bbyA1 ALA 190 HA -0.21 -0.01 0.46 -0.75 4.34 3.83 2bbyA1 ALA 190 HB3 -0.80 0.01 0.10 -0.04 1.41 0.69 2bbyA1 PHE 191 H -0.16 1.00 0.03 -0.55 8.34 8.66 2bbyA1 PHE 191 HA 0.12 0.26 0.50 -0.75 4.62 4.74 2bbyA1 PHE 191 HB2 -0.13 0.04 0.07 -0.04 3.15 3.09 2bbyA1 PHE 191 HB3 -0.03 -0.05 0.06 -0.04 3.06 2.99 2bbyA1 PHE 191 HD2 -0.10 0.09 -0.05 -0.04 7.28 7.19 2bbyA1 PHE 191 HE2 0.01 0.08 0.01 -0.04 7.38 7.44 2bbyA1 PHE 191 HZ 0.14 -0.05 -0.25 -0.04 7.32 7.12 2bbyA1 GLU 192 H 0.08 0.33 -0.66 -0.55 8.60 7.80 2bbyA1 GLU 192 HA 0.10 -0.03 0.40 -0.75 4.29 4.00 2bbyA1 GLU 192 HB2 0.09 0.06 0.10 -0.04 2.09 2.30 2bbyA1 GLU 192 HB3 0.04 0.16 0.14 -0.04 1.99 2.29 2bbyA1 GLU 192 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 2bbyA1 GLU 192 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 2bbyA1 LYS 193 H 0.05 0.39 -0.32 -0.55 8.42 7.98 2bbyA1 LYS 193 HA -0.13 0.04 0.64 -0.75 4.32 4.12 2bbyA1 LYS 193 HB2 0.06 0.07 0.09 -0.04 1.87 2.05 2bbyA1 LYS 193 HB3 -0.19 -0.11 0.10 -0.04 1.79 1.55 2bbyA1 LYS 193 HG2 0.01 0.33 0.17 -0.04 1.46 1.93 2bbyA1 LYS 193 HG3 0.02 -0.10 0.05 -0.04 1.46 1.38 2bbyA1 LYS 193 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.55 2bbyA1 LYS 193 HD3 -0.02 0.01 -0.29 -0.04 1.68 1.34 2bbyA1 LYS 193 HE2 0.00 0.08 -0.00 -0.04 2.99 3.03 2bbyA1 LYS 193 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2bbyA1 HIS 194 H 0.24 0.37 -0.13 -0.55 8.41 8.35 2bbyA1 HIS 194 HA 0.10 0.04 0.62 -0.75 4.63 4.64 2bbyA1 HIS 194 HB2 -0.17 0.05 -0.02 -0.04 3.26 3.09 2bbyA1 HIS 194 HB3 -0.04 -0.16 0.09 -0.04 3.20 3.04 2bbyA1 HIS 194 HD2 -0.10 -0.04 -0.10 -0.04 6.97 6.69 2bbyA1 HIS 194 HE1 0.01 -0.07 0.05 -0.04 7.75 7.70 2bbyA1 GLN 195 H 0.21 0.10 0.14 -0.55 8.47 8.37 2bbyA1 GLN 195 HA 0.18 0.17 0.53 -0.75 4.36 4.49 2bbyA1 GLN 195 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 2bbyA1 GLN 195 HB3 -0.03 -0.06 0.11 -0.04 2.02 1.99 2bbyA1 GLN 195 HG2 -0.28 -0.02 -0.01 -0.04 2.40 2.05 2bbyA1 GLN 195 HG3 -1.26 -0.04 -0.22 -0.04 2.39 0.83 2bbyA1 GLN 195 HE21 -0.03 0.03 0.08 -0.04 6.97 7.01 2bbyA1 GLN 195 HE22 -0.13 -0.01 0.09 -0.04 7.69 7.60 2bbyA1 TYR 196 H 0.23 0.01 -0.20 -0.55 8.29 7.78 2bbyA1 TYR 196 HA 0.35 0.31 0.92 -0.75 4.56 5.38 2bbyA1 TYR 196 HB2 -0.01 -0.04 0.00 -0.04 3.06 2.97 2bbyA1 TYR 196 HB3 0.05 -0.07 -0.08 -0.04 2.98 2.84 2bbyA1 TYR 196 HD2 0.06 -0.04 -0.12 -0.04 7.15 7.02 2bbyA1 TYR 196 HE2 0.03 0.00 -0.12 -0.04 6.85 6.72 2bbyA1 TYR 197 H 0.46 0.23 0.26 -0.55 8.29 8.69 2bbyA1 TYR 197 HA 0.04 0.07 0.70 -0.75 4.56 4.61 2bbyA1 TYR 197 HB2 -0.34 0.04 -0.06 -0.04 3.06 2.66 2bbyA1 TYR 197 HB3 -0.12 -0.02 -0.09 -0.04 2.98 2.71 2bbyA1 TYR 197 HD2 -0.32 -0.10 -0.40 -0.04 7.15 6.29 2bbyA1 TYR 197 HE2 -0.07 0.06 -0.01 -0.04 6.85 6.80 2bbyA1 ASN 198 H 0.11 0.10 0.16 -0.55 8.53 8.36 2bbyA1 ASN 198 HA 0.39 0.23 0.65 -0.75 4.76 5.28 2bbyA1 ASN 198 HB2 0.15 -0.06 0.27 -0.04 2.88 3.20 2bbyA1 ASN 198 HB3 0.10 0.12 0.20 -0.04 2.79 3.17 2bbyA1 ASN 198 HD21 0.06 0.10 0.08 -0.04 7.03 7.22 2bbyA1 ASN 198 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 2bbyA1 LEU 199 H 0.29 0.22 0.11 -0.55 8.37 8.45 2bbyA1 LEU 199 HA -0.06 0.12 0.36 -0.75 4.35 4.01 2bbyA1 LEU 199 HB2 0.12 -0.03 0.13 -0.04 1.64 1.82 2bbyA1 LEU 199 HB3 0.02 0.02 0.00 -0.04 1.64 1.64 2bbyA1 LEU 199 HG 0.53 0.01 0.05 -0.04 1.64 2.18 2bbyA1 LEU 199 HD13 0.23 0.01 -0.00 -0.04 0.93 1.13 2bbyA1 LEU 199 HD23 -0.50 0.02 -0.05 -0.04 0.89 0.31 2bbyA1 LYS 200 H 0.08 0.10 -0.10 -0.55 8.42 7.95 2bbyA1 LYS 200 HA 0.03 0.09 0.39 -0.75 4.32 4.07 2bbyA1 LYS 200 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 2bbyA1 LYS 200 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2bbyA1 LYS 200 HG2 0.02 0.03 -0.21 -0.04 1.46 1.26 2bbyA1 LYS 200 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 2bbyA1 LYS 200 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2bbyA1 LYS 200 HD3 0.02 0.04 -0.03 -0.04 1.68 1.66 2bbyA1 LYS 200 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 2bbyA1 LYS 200 HE3 0.03 -0.03 0.02 -0.04 2.99 2.96 2bbyA1 ASP 201 H 0.07 0.05 -0.37 -0.55 8.40 7.61 2bbyA1 ASP 201 HA 0.06 0.09 0.47 -0.75 4.63 4.49 2bbyA1 ASP 201 HB2 0.16 0.00 0.12 -0.04 2.71 2.96 2bbyA1 ASP 201 HB3 0.21 0.09 0.02 -0.04 2.70 2.97 2bbyA1 LEU 202 H 0.05 0.39 -0.22 -0.55 8.37 8.04 2bbyA1 LEU 202 HA -0.07 0.06 0.36 -0.75 4.35 3.94 2bbyA1 LEU 202 HB2 -0.07 0.06 0.11 -0.04 1.64 1.70 2bbyA1 LEU 202 HB3 -0.10 -0.03 -0.04 -0.04 1.64 1.43 2bbyA1 LEU 202 HG 0.03 0.07 -0.11 -0.04 1.64 1.59 2bbyA1 LEU 202 HD13 -0.13 -0.02 -0.17 -0.04 0.93 0.57 2bbyA1 LEU 202 HD23 -0.25 0.00 -0.08 -0.04 0.89 0.52 2bbyA1 VAL 203 H -0.01 0.39 -0.24 -0.55 8.24 7.83 2bbyA1 VAL 203 HA -0.02 0.31 0.50 -0.75 4.13 4.16 2bbyA1 VAL 203 HB -0.00 -0.02 -0.03 -0.04 2.12 2.02 2bbyA1 VAL 203 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 2bbyA1 VAL 203 HG23 0.01 0.01 0.12 -0.04 0.95 1.04 2bbyA1 ASP 204 H 0.01 0.33 -0.25 -0.55 8.40 7.94 2bbyA1 ASP 204 HA 0.00 -0.01 0.29 -0.75 4.63 4.16 2bbyA1 ASP 204 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 2bbyA1 ASP 204 HB3 0.02 0.11 0.10 -0.04 2.70 2.89 2bbyA1 ILE 205 H -0.01 0.32 -0.40 -0.55 8.25 7.61 2bbyA1 ILE 205 HA -0.02 0.00 0.43 -0.75 4.18 3.83 2bbyA1 ILE 205 HB -0.08 0.12 0.07 -0.04 1.89 1.96 2bbyA1 ILE 205 HG12 -0.02 -0.05 0.00 -0.04 1.49 1.39 2bbyA1 ILE 205 HG13 -0.01 0.22 0.08 -0.04 1.21 1.47 2bbyA1 ILE 205 HG23 -0.08 -0.02 -0.00 -0.04 0.93 0.79 2bbyA1 ILE 205 HD13 -0.16 -0.02 -0.03 -0.04 0.88 0.62 2bbyA1 THR 206 H -0.03 0.35 -0.41 -0.55 8.28 7.65 2bbyA1 THR 206 HA -0.03 0.05 0.74 -0.75 4.39 4.40 2bbyA1 THR 206 HB -0.03 -0.15 0.02 -0.04 4.32 4.12 2bbyA1 THR 206 HG23 -0.07 -0.00 -0.18 -0.04 1.22 0.93 2bbyA1 LYS 207 H -0.01 0.15 0.04 -0.55 8.42 8.04 2bbyA1 LYS 207 HA -0.01 0.13 0.44 -0.75 4.32 4.13 2bbyA1 LYS 207 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 2bbyA1 LYS 207 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.87 2bbyA1 LYS 207 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.41 2bbyA1 LYS 207 HG3 -0.01 0.08 0.01 -0.04 1.46 1.50 2bbyA1 LYS 207 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 2bbyA1 LYS 207 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 2bbyA1 LYS 207 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2bbyA1 LYS 207 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2bbyA1 GLN 208 H -0.01 0.25 -1.16 -0.55 8.47 6.99 2bbyA1 GLN 208 HA -0.03 0.10 0.53 -0.75 4.36 4.21 2bbyA1 GLN 208 HB2 0.02 0.03 -0.05 -0.04 2.15 2.11 2bbyA1 GLN 208 HB3 -0.03 -0.03 -0.00 -0.04 2.02 1.92 2bbyA1 GLN 208 HG2 -0.07 -0.00 -0.04 -0.04 2.40 2.25 2bbyA1 GLN 208 HG3 -0.03 -0.06 -0.15 -0.04 2.39 2.11 2bbyA1 GLN 208 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 2bbyA1 GLN 208 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 2bbyA1 PRO 209 HA 0.01 0.07 0.37 -0.51 4.44 4.38 2bbyA1 PRO 209 HB2 0.07 -0.16 0.08 -0.04 2.28 2.22 2bbyA1 PRO 209 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2bbyA1 PRO 209 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 2bbyA1 PRO 209 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 2bbyA1 PRO 209 HD2 -0.09 0.06 0.18 -0.04 3.68 3.79 2bbyA1 PRO 209 HD3 -0.04 0.24 0.23 -0.04 3.65 4.03 2bbyA1 VAL 210 H 0.01 0.20 0.20 -0.55 8.24 8.10 2bbyA1 VAL 210 HA -0.04 0.14 0.41 -0.75 4.13 3.89 2bbyA1 VAL 210 HB -0.04 0.01 0.03 -0.04 2.12 2.08 2bbyA1 VAL 210 HG13 -0.01 0.04 0.07 -0.04 0.97 1.03 2bbyA1 VAL 210 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2bbyA1 VAL 211 H 0.01 0.12 -0.14 -0.55 8.24 7.69 2bbyA1 VAL 211 HA -0.01 0.07 0.31 -0.75 4.13 3.75 2bbyA1 VAL 211 HB 0.03 0.07 0.02 -0.04 2.12 2.19 2bbyA1 VAL 211 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 2bbyA1 VAL 211 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.84 2bbyA1 TYR 212 H 0.11 0.16 -0.66 -0.55 8.29 7.35 2bbyA1 TYR 212 HA -0.03 0.05 0.47 -0.75 4.56 4.30 2bbyA1 TYR 212 HB2 -0.02 -0.06 0.05 -0.04 3.06 2.98 2bbyA1 TYR 212 HB3 -0.04 0.22 0.05 -0.04 2.98 3.17 2bbyA1 TYR 212 HD2 -0.03 0.03 -0.12 -0.04 7.15 6.99 2bbyA1 TYR 212 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.66 2bbyA1 LEU 213 H 0.04 0.43 -0.05 -0.55 8.37 8.24 2bbyA1 LEU 213 HA -0.14 0.02 0.40 -0.75 4.35 3.87 2bbyA1 LEU 213 HB2 -0.13 0.00 0.15 -0.04 1.64 1.62 2bbyA1 LEU 213 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.36 2bbyA1 LEU 213 HG 0.06 0.09 -0.13 -0.04 1.64 1.62 2bbyA1 LEU 213 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 2bbyA1 LEU 213 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 2bbyA1 LYS 214 H -0.16 1.02 -0.04 -0.55 8.42 8.68 2bbyA1 LYS 214 HA -0.51 0.02 0.33 -0.75 4.32 3.40 2bbyA1 LYS 214 HB2 -0.09 0.06 0.04 -0.04 1.87 1.83 2bbyA1 LYS 214 HB3 -0.09 0.00 -0.05 -0.04 1.79 1.61 2bbyA1 LYS 214 HG2 -0.40 -0.01 -0.04 -0.04 1.46 0.97 2bbyA1 LYS 214 HG3 -0.16 0.07 -0.10 -0.04 1.46 1.22 2bbyA1 LYS 214 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 2bbyA1 LYS 214 HD3 -0.00 -0.03 -0.12 -0.04 1.68 1.48 2bbyA1 LYS 214 HE2 0.18 -0.00 -0.05 -0.04 2.99 3.07 2bbyA1 LYS 214 HE3 0.09 0.03 -0.06 -0.04 2.99 3.00 2bbyA1 GLU 215 H -0.15 0.42 -0.38 -0.55 8.60 7.94 2bbyA1 GLU 215 HA -0.06 0.04 0.39 -0.75 4.29 3.91 2bbyA1 GLU 215 HB2 -0.24 0.13 0.16 -0.04 2.09 2.10 2bbyA1 GLU 215 HB3 -0.11 -0.04 0.02 -0.04 1.99 1.81 2bbyA1 GLU 215 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.26 2bbyA1 GLU 215 HG3 -0.06 0.15 0.12 -0.04 2.34 2.51 2bbyA1 ILE 216 H -0.27 0.41 -0.24 -0.55 8.25 7.59 2bbyA1 ILE 216 HA -0.12 0.01 0.44 -0.75 4.18 3.76 2bbyA1 ILE 216 HB -0.20 0.15 0.16 -0.04 1.89 1.96 2bbyA1 ILE 216 HG12 -0.23 -0.06 0.03 -0.04 1.49 1.18 2bbyA1 ILE 216 HG13 -0.53 0.11 0.08 -0.04 1.21 0.83 2bbyA1 ILE 216 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.70 2bbyA1 ILE 216 HD13 -0.21 -0.02 -0.06 -0.04 0.88 0.56 2bbyA1 LEU 217 H -0.20 0.60 -0.14 -0.55 8.37 8.09 2bbyA1 LEU 217 HA -0.01 -0.02 0.46 -0.75 4.35 4.02 2bbyA1 LEU 217 HB2 -0.59 0.06 0.08 -0.04 1.64 1.16 2bbyA1 LEU 217 HB3 -0.15 -0.05 -0.00 -0.04 1.64 1.40 2bbyA1 LEU 217 HG -0.26 0.15 0.01 -0.04 1.64 1.50 2bbyA1 LEU 217 HD13 -0.79 -0.03 -0.16 -0.04 0.93 -0.09 2bbyA1 LEU 217 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 2bbyA1 LYS 218 H -0.05 0.60 -0.31 -0.55 8.42 8.11 2bbyA1 LYS 218 HA 0.23 -0.00 0.30 -0.75 4.32 4.09 2bbyA1 LYS 218 HB2 0.06 0.01 0.06 -0.04 1.87 1.96 2bbyA1 LYS 218 HB3 0.02 0.10 0.16 -0.04 1.79 2.03 2bbyA1 LYS 218 HG2 0.06 0.01 -0.15 -0.04 1.46 1.34 2bbyA1 LYS 218 HG3 0.11 -0.02 0.03 -0.04 1.46 1.55 2bbyA1 LYS 218 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.63 2bbyA1 LYS 218 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2bbyA1 LYS 218 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 2bbyA1 LYS 218 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.92 2bbyA1 GLU 219 H 0.02 0.33 -0.27 -0.55 8.60 8.14 2bbyA1 GLU 219 HA 0.06 0.05 0.55 -0.75 4.29 4.20 2bbyA1 GLU 219 HB2 0.03 0.02 0.20 -0.04 2.09 2.30 2bbyA1 GLU 219 HB3 0.08 -0.04 0.03 -0.04 1.99 2.01 2bbyA1 GLU 219 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2bbyA1 GLU 219 HG3 0.00 0.13 0.06 -0.04 2.34 2.50 2bbyA1 ILE 220 H 0.05 0.32 0.10 -0.55 8.25 8.17 2bbyA1 ILE 220 HA 0.16 0.15 0.86 -0.75 4.18 4.60 2bbyA1 ILE 220 HB -0.09 -0.00 0.09 -0.04 1.89 1.85 2bbyA1 ILE 220 HG12 -0.01 0.12 0.13 -0.04 1.49 1.70 2bbyA1 ILE 220 HG13 -0.04 0.01 -0.10 -0.04 1.21 1.04 2bbyA1 ILE 220 HG23 0.07 -0.03 -0.06 -0.04 0.93 0.87 2bbyA1 ILE 220 HD13 -0.08 -0.03 -0.06 -0.04 0.88 0.67 2bbyA1 GLY 221 H 0.08 0.06 0.07 -0.55 8.43 8.08 2bbyA1 GLY 221 HA2 0.06 0.09 0.64 -0.51 4.01 4.29 2bbyA1 GLY 221 HA3 0.24 -0.19 0.45 -0.51 4.01 4.01 2bbyA1 VAL 222 H 0.35 -0.05 0.32 -0.55 8.24 8.32 2bbyA1 VAL 222 HA 0.04 0.18 0.69 -0.75 4.13 4.29 2bbyA1 VAL 222 HB 0.01 -0.09 0.03 -0.04 2.12 2.04 2bbyA1 VAL 222 HG13 -0.05 0.01 0.08 -0.04 0.97 0.96 2bbyA1 VAL 222 HG23 0.03 0.06 -0.16 -0.04 0.95 0.84 2bbyA1 GLN 223 H -0.24 0.21 0.21 -0.55 8.47 8.11 2bbyA1 GLN 223 HA -1.04 0.39 1.03 -0.75 4.36 3.99 2bbyA1 GLN 223 HB2 -1.34 0.02 -0.09 -0.04 2.15 0.69 2bbyA1 GLN 223 HB3 -0.43 -0.02 0.04 -0.04 2.02 1.57 2bbyA1 GLN 223 HG2 -0.38 -0.03 -0.04 -0.04 2.40 1.90 2bbyA1 GLN 223 HG3 -0.36 -0.02 -0.20 -0.04 2.39 1.77 2bbyA1 GLN 223 HE21 -0.88 -0.10 -0.03 -0.04 6.97 5.93 2bbyA1 GLN 223 HE22 -1.44 -0.02 -0.01 -0.04 7.69 6.18 2bbyA1 ASN 224 H -0.39 0.28 0.24 -0.55 8.53 8.12 2bbyA1 ASN 224 HA -0.13 0.10 0.73 -0.75 4.76 4.70 2bbyA1 ASN 224 HB2 -0.09 -0.05 -0.05 -0.04 2.88 2.64 2bbyA1 ASN 224 HB3 -0.07 0.03 -0.03 -0.04 2.79 2.68 2bbyA1 ASN 224 HD21 -0.03 0.00 -0.42 -0.04 7.03 6.54 2bbyA1 ASN 224 HD22 0.04 0.00 -0.48 -0.04 7.74 7.26 2bbyA1 VAL 225 H -0.11 0.18 0.13 -0.55 8.24 7.89 2bbyA1 VAL 225 HA -0.07 0.25 0.66 -0.75 4.13 4.23 2bbyA1 VAL 225 HB -0.14 0.03 0.02 -0.04 2.12 1.98 2bbyA1 VAL 225 HG13 -0.12 -0.00 -0.12 -0.04 0.97 0.69 2bbyA1 VAL 225 HG23 -0.11 -0.00 0.07 -0.04 0.95 0.87 2bbyA1 LYS 226 H -0.00 -0.01 0.05 -0.55 8.42 7.90 2bbyA1 LYS 226 HA -0.03 0.29 0.80 -0.75 4.32 4.63 2bbyA1 LYS 226 HB2 -0.05 -0.11 0.03 -0.04 1.87 1.71 2bbyA1 LYS 226 HB3 -0.06 -0.04 0.14 -0.04 1.79 1.79 2bbyA1 LYS 226 HG2 -0.09 0.14 -0.39 -0.04 1.46 1.07 2bbyA1 LYS 226 HG3 -0.09 0.14 -0.43 -0.04 1.46 1.04 2bbyA1 LYS 226 HD2 -0.23 0.05 -0.17 -0.04 1.69 1.29 2bbyA1 LYS 226 HD3 -0.15 -0.05 -0.10 -0.04 1.68 1.34 2bbyA1 LYS 226 HE2 -0.13 0.04 -0.06 -0.04 2.99 2.80 2bbyA1 LYS 226 HE3 -0.26 0.03 -0.07 -0.04 2.99 2.65 2bbyA1 GLY 227 H -0.02 0.18 0.11 -0.55 8.43 8.15 2bbyA1 GLY 227 HA2 0.01 0.11 0.37 -0.51 4.01 3.98 2bbyA1 GLY 227 HA3 -0.02 0.03 0.38 -0.51 4.01 3.90 2bbyA1 ILE 228 H -0.02 0.08 -0.08 -0.55 8.25 7.67 2bbyA1 ILE 228 HA -0.17 0.19 0.61 -0.75 4.18 4.06 2bbyA1 ILE 228 HB -0.08 0.05 0.15 -0.04 1.89 1.97 2bbyA1 ILE 228 HG12 -0.03 -0.08 0.01 -0.04 1.49 1.35 2bbyA1 ILE 228 HG13 -0.02 -0.01 -0.18 -0.04 1.21 0.96 2bbyA1 ILE 228 HG23 -0.06 0.00 -0.00 -0.04 0.93 0.83 2bbyA1 ILE 228 HD13 -0.03 0.01 0.00 -0.04 0.88 0.82 2bbyA1 HIS 229 H 0.19 0.88 -0.79 -0.55 8.41 8.14 2bbyA1 HIS 229 HA -0.04 -0.01 0.30 -0.75 4.63 4.13 2bbyA1 HIS 229 HB2 -0.01 0.16 0.01 -0.04 3.26 3.38 2bbyA1 HIS 229 HB3 -0.02 -0.06 0.15 -0.04 3.20 3.23 2bbyA1 HIS 229 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2bbyA1 HIS 229 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.70 2bbyA1 LYS 230 H 0.03 -0.08 -0.35 -0.55 8.42 7.47 2bbyA1 LYS 230 HA 0.01 0.08 0.36 -0.75 4.32 4.03 2bbyA1 LYS 230 HB2 -0.05 -0.04 0.02 -0.04 1.87 1.76 2bbyA1 LYS 230 HB3 -0.03 0.08 -0.09 -0.04 1.79 1.69 2bbyA1 LYS 230 HG2 -0.02 0.10 -0.08 -0.04 1.46 1.42 2bbyA1 LYS 230 HG3 -0.02 -0.21 -0.17 -0.04 1.46 1.02 2bbyA1 LYS 230 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.52 2bbyA1 LYS 230 HD3 -0.06 0.08 -0.05 -0.04 1.68 1.61 2bbyA1 LYS 230 HE2 -0.04 0.07 -0.02 -0.04 2.99 2.96 2bbyA1 LYS 230 HE3 -0.04 -0.22 -0.00 -0.04 2.99 2.68 2bbyA1 ASN 231 H 0.04 0.10 0.25 -0.55 8.53 8.38 2bbyA1 ASN 231 HA -0.03 0.16 0.60 -0.75 4.76 4.74 2bbyA1 ASN 231 HB2 0.15 -0.20 0.26 -0.04 2.88 3.05 2bbyA1 ASN 231 HB3 0.16 0.02 0.11 -0.04 2.79 3.04 2bbyA1 ASN 231 HD21 0.08 -0.14 0.16 -0.04 7.03 7.09 2bbyA1 ASN 231 HD22 0.07 0.08 0.12 -0.04 7.74 7.96 2bbyA1 THR 232 H -0.14 0.34 0.36 -0.55 8.28 8.29 2bbyA1 THR 232 HA 0.23 0.12 0.59 -0.75 4.39 4.57 2bbyA1 THR 232 HB 0.28 -0.05 -0.04 -0.04 4.32 4.47 2bbyA1 THR 232 HG23 -0.05 0.03 -0.40 -0.04 1.22 0.76 2bbyA1 TRP 233 H 0.48 0.17 0.29 -0.55 7.97 8.36 2bbyA1 TRP 233 HA 0.14 0.38 0.92 -0.75 4.62 5.31 2bbyA1 TRP 233 HB2 0.23 0.06 0.07 -0.04 3.23 3.55 2bbyA1 TRP 233 HB3 0.16 -0.05 0.06 -0.04 3.23 3.36 2bbyA1 TRP 233 HD1 0.10 -0.02 -0.25 -0.04 7.22 7.02 2bbyA1 TRP 233 HE1 0.05 -0.15 -0.08 -0.04 10.20 9.98 2bbyA1 TRP 233 HE3 0.05 -0.08 0.04 -0.04 7.59 7.55 2bbyA1 TRP 233 HZ2 0.03 -0.07 -0.06 -0.04 7.44 7.30 2bbyA1 TRP 233 HZ3 0.02 0.10 -0.40 -0.04 7.13 6.81 2bbyA1 TRP 233 HH2 0.02 -0.01 -0.12 -0.04 7.19 7.04 2bbyA1 GLU 234 H 0.24 0.17 0.21 -0.55 8.60 8.67 2bbyA1 GLU 234 HA -0.16 0.22 0.86 -0.75 4.29 4.46 2bbyA1 GLU 234 HB2 -0.02 -0.07 -0.04 -0.04 2.09 1.91 2bbyA1 GLU 234 HB3 -0.18 0.09 -0.06 -0.04 1.99 1.80 2bbyA1 GLU 234 HG2 -0.17 0.42 0.06 -0.04 2.34 2.61 2bbyA1 GLU 234 HG3 0.16 -0.20 -0.58 -0.04 2.34 1.69 2bbyA1 LEU 235 H -1.01 0.19 0.09 -0.55 8.37 7.08 2bbyA1 LEU 235 HA -0.23 0.04 0.38 -0.75 4.35 3.78 2bbyA1 LEU 235 HB2 -0.53 0.01 0.10 -0.04 1.64 1.18 2bbyA1 LEU 235 HB3 -0.37 0.04 -0.07 -0.04 1.64 1.19 2bbyA1 LEU 235 HG -1.57 -0.02 0.02 -0.04 1.64 0.03 2bbyA1 LEU 235 HD13 -0.77 -0.00 -0.11 -0.04 0.93 0.01 2bbyA1 LEU 235 HD23 -0.22 -0.02 -0.13 -0.04 0.89 0.48 2bbyA1 LYS 236 H -0.08 1.11 0.54 -0.55 8.42 9.43 2bbyA1 LYS 236 HA -0.08 -0.00 0.40 -0.75 4.32 3.89 2bbyA1 LYS 236 HB2 0.03 0.13 0.12 -0.04 1.87 2.11 2bbyA1 LYS 236 HB3 0.01 -0.02 0.33 -0.04 1.79 2.07 2bbyA1 LYS 236 HG2 0.03 -0.35 -0.07 -0.04 1.46 1.03 2bbyA1 LYS 236 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 2bbyA1 LYS 236 HD2 0.23 0.13 0.06 -0.04 1.69 2.08 2bbyA1 LYS 236 HD3 0.17 -0.09 0.02 -0.04 1.68 1.75 2bbyA1 LYS 236 HE2 0.05 -0.07 0.02 -0.04 2.99 2.94 2bbyA1 LYS 236 HE3 0.06 0.11 0.01 -0.04 2.99 3.13 2bbyA1 PRO 237 HA -0.17 0.10 0.55 -0.51 4.44 4.41 2bbyA1 PRO 237 HB2 -0.08 0.01 0.12 -0.04 2.28 2.29 2bbyA1 PRO 237 HB3 -0.09 0.06 0.09 -0.04 2.02 2.04 2bbyA1 PRO 237 HG2 -0.06 -0.01 -0.04 -0.04 2.03 1.88 2bbyA1 PRO 237 HG3 -0.08 0.04 0.07 -0.04 2.03 2.02 2bbyA1 PRO 237 HD2 -0.06 -0.00 0.18 -0.04 3.68 3.76 2bbyA1 PRO 237 HD3 -0.11 0.35 0.30 -0.04 3.65 4.15 2bbyA1 GLU 238 H -0.07 0.11 -0.42 -0.55 8.60 7.68 2bbyA1 GLU 238 HA -0.00 0.07 0.37 -0.75 4.29 3.97 2bbyA1 GLU 238 HB2 0.21 0.01 0.03 -0.04 2.09 2.30 2bbyA1 GLU 238 HB3 0.11 0.01 -0.00 -0.04 1.99 2.07 2bbyA1 GLU 238 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 2bbyA1 GLU 238 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2bbyA1 TYR 239 H -0.32 0.14 -0.28 -0.55 8.29 7.28 2bbyA1 TYR 239 HA -0.24 0.22 0.71 -0.75 4.56 4.50 2bbyA1 TYR 239 HB2 0.03 -0.04 0.16 -0.04 3.06 3.17 2bbyA1 TYR 239 HB3 -0.01 0.02 -0.13 -0.04 2.98 2.82 2bbyA1 TYR 239 HD2 0.06 -0.09 -0.02 -0.04 7.15 7.06 2bbyA1 TYR 239 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 2bbyA1 ARG 240 H -0.29 0.27 -0.26 -0.55 8.46 7.61 2bbyA1 ARG 240 HA -0.15 -0.01 0.58 -0.75 4.34 4.01 2bbyA1 ARG 240 HB2 -0.13 0.02 0.18 -0.04 1.90 1.93 2bbyA1 ARG 240 HB3 -0.03 0.21 0.11 -0.04 1.80 2.04 2bbyA1 ARG 240 HG2 -0.35 0.03 0.02 -0.04 1.67 1.33 2bbyA1 ARG 240 HG3 -0.07 0.02 -0.02 -0.04 1.67 1.56 2bbyA1 ARG 240 HD2 0.14 -0.01 0.01 -0.04 3.22 3.31 2bbyA1 ARG 240 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09 2bbyA1 HIS 241 H 0.09 0.33 0.26 -0.55 8.41 8.53 2bbyA1 HIS 241 HA 0.03 0.09 0.35 -0.75 4.63 4.35 2bbyA1 HIS 241 HB2 0.09 -0.06 0.07 -0.04 3.26 3.33 2bbyA1 HIS 241 HB3 0.06 -0.02 0.06 -0.04 3.20 3.25 2bbyA1 HIS 241 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.95 2bbyA1 HIS 241 HE1 0.14 -0.03 0.06 -0.04 7.75 7.87 2bbyA1 TYR 242 H 0.23 -0.05 -0.22 -0.55 8.29 7.71 2bbyA1 TYR 242 HA 0.02 0.06 0.47 -0.75 4.56 4.36 2bbyA1 TYR 242 HB2 0.05 -0.02 0.04 -0.04 3.06 3.10 2bbyA1 TYR 242 HB3 0.05 -0.03 0.04 -0.04 2.98 3.00 2bbyA1 TYR 242 HD2 0.03 -0.00 -0.04 -0.04 7.15 7.11 2bbyA1 TYR 242 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.74 2bbyA1 GLN 243 H -0.52 0.17 0.05 -0.55 8.47 7.62 2bbyA1 GLN 243 HA -0.53 0.23 0.55 -0.75 4.36 3.87 2bbyA1 GLN 243 HB2 -0.21 -0.03 0.02 -0.04 2.15 1.88 2bbyA1 GLN 243 HB3 -0.23 -0.01 0.03 -0.04 2.02 1.77 2bbyA1 GLN 243 HG2 -0.12 0.10 -0.75 -0.04 2.40 1.59 2bbyA1 GLN 243 HG3 -0.10 -0.05 -0.11 -0.04 2.39 2.08 2bbyA1 GLN 243 HE21 -0.09 0.37 -0.11 -0.04 6.97 7.10 2bbyA1 GLN 243 HE22 -0.09 -0.14 0.03 -0.04 7.69 7.44