============================================================================= 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 9.670 -2.269 -4.598 -99.200 -91.000 PHE 14 1.000 3.386 -1.257 5.733 -99.200 -91.000 PHE 17 1.000 -1.269 4.711 4.040 -99.200 -91.000 HIS 20 0.900 1.791 13.790 6.359 -99.200 -91.000 TYR 22 0.840 -6.612 9.698 8.037 -99.200 -91.000 TYR 23 0.840 0.333 9.495 2.271 -99.200 -91.000 TYR 38 0.840 -0.584 -4.220 -9.079 -99.200 -91.000 HIS 55 0.900 -18.903 14.319 -1.358 -99.200 -91.000 TRP 59 1.040 -8.132 4.946 -1.001 -99.200 -91.000 TRP6 59 1.020 -9.317 2.867 -1.224 -99.200 -91.000 TYR 65 0.840 -6.336 -8.192 7.035 -99.200 -91.000 HIS 67 0.900 -1.631 -12.208 10.644 -99.200 -91.000 TYR 68 0.840 5.462 -6.570 5.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bbyA1 ARG 175 H 0.00 0.12 0.10 -0.55 8.46 8.13 1bbyA1 ARG 175 HA -0.00 0.06 0.16 -0.75 4.34 3.81 1bbyA1 ARG 175 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 1bbyA1 ARG 175 HB3 0.01 0.10 0.09 -0.04 1.80 1.97 1bbyA1 ARG 175 HG2 0.03 0.14 0.03 -0.04 1.67 1.83 1bbyA1 ARG 175 HG3 0.03 -0.37 -0.07 -0.04 1.67 1.22 1bbyA1 ARG 175 HD2 0.09 0.01 -0.11 -0.04 3.22 3.16 1bbyA1 ARG 175 HD3 0.05 -0.13 0.12 -0.04 3.22 3.21 1bbyA1 ALA 176 H 0.01 0.21 0.10 -0.55 8.40 8.18 1bbyA1 ALA 176 HA -0.04 0.16 0.58 -0.75 4.34 4.28 1bbyA1 ALA 176 HB3 -0.12 0.05 0.11 -0.04 1.41 1.40 1bbyA1 ARG 177 H 0.04 0.18 -0.48 -0.55 8.46 7.65 1bbyA1 ARG 177 HA 0.11 0.10 0.48 -0.75 4.34 4.28 1bbyA1 ARG 177 HB2 0.04 0.02 0.07 -0.04 1.90 1.99 1bbyA1 ARG 177 HB3 0.03 0.06 0.01 -0.04 1.80 1.85 1bbyA1 ARG 177 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 1bbyA1 ARG 177 HG3 0.03 -0.10 0.13 -0.04 1.67 1.69 1bbyA1 ARG 177 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1bbyA1 ARG 177 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1bbyA1 ALA 178 H 0.03 0.22 -0.33 -0.55 8.40 7.78 1bbyA1 ALA 178 HA 0.03 0.08 0.36 -0.75 4.34 4.05 1bbyA1 ALA 178 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1bbyA1 ASP 179 H 0.05 0.05 -0.43 -0.55 8.40 7.52 1bbyA1 ASP 179 HA 0.14 0.08 0.37 -0.75 4.63 4.46 1bbyA1 ASP 179 HB2 -0.02 0.17 0.17 -0.04 2.71 2.99 1bbyA1 ASP 179 HB3 0.02 0.01 -0.01 -0.04 2.70 2.67 1bbyA1 LYS 180 H 0.20 0.41 -0.14 -0.55 8.42 8.33 1bbyA1 LYS 180 HA 0.13 0.02 0.34 -0.75 4.32 4.05 1bbyA1 LYS 180 HB2 0.13 -0.02 0.13 -0.04 1.87 2.06 1bbyA1 LYS 180 HB3 0.07 0.06 0.25 -0.04 1.79 2.13 1bbyA1 LYS 180 HG2 -0.01 0.03 -0.26 -0.04 1.46 1.18 1bbyA1 LYS 180 HG3 -0.06 -0.01 -0.00 -0.04 1.46 1.35 1bbyA1 LYS 180 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1bbyA1 LYS 180 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1bbyA1 LYS 180 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1bbyA1 LYS 180 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1bbyA1 GLN 181 H 0.05 0.58 -0.01 -0.55 8.47 8.54 1bbyA1 GLN 181 HA -0.05 0.02 0.39 -0.75 4.36 3.97 1bbyA1 GLN 181 HB2 -0.01 0.02 0.13 -0.04 2.15 2.26 1bbyA1 GLN 181 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 1bbyA1 GLN 181 HG2 -0.14 -0.01 0.04 -0.04 2.40 2.25 1bbyA1 GLN 181 HG3 -0.06 -0.01 -0.00 -0.04 2.39 2.28 1bbyA1 GLN 181 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.84 1bbyA1 GLN 181 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.55 1bbyA1 HIS 182 H 0.14 0.54 -0.17 -0.55 8.41 8.37 1bbyA1 HIS 182 HA 0.02 -0.01 0.41 -0.75 4.63 4.30 1bbyA1 HIS 182 HB2 0.01 -0.02 0.13 -0.04 3.26 3.34 1bbyA1 HIS 182 HB3 0.02 0.03 0.17 -0.04 3.20 3.38 1bbyA1 HIS 182 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.82 1bbyA1 HIS 182 HE1 0.02 0.01 0.00 -0.04 7.75 7.73 1bbyA1 VAL 183 H 0.07 0.89 -0.20 -0.55 8.24 8.44 1bbyA1 VAL 183 HA -0.14 -0.02 0.49 -0.75 4.13 3.70 1bbyA1 VAL 183 HB 0.07 0.09 0.15 -0.04 2.12 2.39 1bbyA1 VAL 183 HG13 0.00 -0.04 -0.09 -0.04 0.97 0.80 1bbyA1 VAL 183 HG23 0.09 -0.09 -0.09 -0.04 0.95 0.82 1bbyA1 LEU 184 H 0.03 0.70 -0.08 -0.55 8.37 8.47 1bbyA1 LEU 184 HA 0.03 -0.03 0.41 -0.75 4.35 4.01 1bbyA1 LEU 184 HB2 0.07 0.16 0.18 -0.04 1.64 2.01 1bbyA1 LEU 184 HB3 0.31 -0.03 0.02 -0.04 1.64 1.89 1bbyA1 LEU 184 HG 0.01 0.16 0.04 -0.04 1.64 1.80 1bbyA1 LEU 184 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1bbyA1 LEU 184 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 1bbyA1 ASP 185 H 0.10 0.42 -0.28 -0.55 8.40 8.08 1bbyA1 ASP 185 HA 0.31 -0.00 0.34 -0.75 4.63 4.52 1bbyA1 ASP 185 HB2 0.04 0.26 0.16 -0.04 2.71 3.14 1bbyA1 ASP 185 HB3 0.11 -0.05 0.02 -0.04 2.70 2.74 1bbyA1 MET 186 H -0.05 0.35 -0.35 -0.55 8.47 7.87 1bbyA1 MET 186 HA -0.03 -0.00 0.43 -0.75 4.52 4.16 1bbyA1 MET 186 HB2 -0.09 0.16 0.16 -0.04 2.15 2.34 1bbyA1 MET 186 HB3 -0.09 -0.02 0.03 -0.04 2.03 1.90 1bbyA1 MET 186 HG2 -0.30 0.14 0.12 -0.04 2.63 2.54 1bbyA1 MET 186 HG3 -0.19 -0.03 0.05 -0.04 2.56 2.35 1bbyA1 MET 186 HE3 -0.06 -0.01 0.01 -0.04 2.10 2.00 1bbyA1 LEU 187 H -0.00 0.49 -0.16 -0.55 8.37 8.15 1bbyA1 LEU 187 HA -0.14 -0.02 0.43 -0.75 4.35 3.87 1bbyA1 LEU 187 HB2 -0.13 0.13 0.17 -0.04 1.64 1.77 1bbyA1 LEU 187 HB3 0.15 -0.07 0.01 -0.04 1.64 1.69 1bbyA1 LEU 187 HG -0.03 0.27 0.05 -0.04 1.64 1.88 1bbyA1 LEU 187 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1bbyA1 LEU 187 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.68 1bbyA1 PHE 188 H 0.15 0.61 -0.08 -0.55 8.34 8.46 1bbyA1 PHE 188 HA 0.13 0.00 0.33 -0.75 4.62 4.33 1bbyA1 PHE 188 HB2 0.06 0.12 0.15 -0.04 3.15 3.43 1bbyA1 PHE 188 HB3 0.04 -0.02 -0.02 -0.04 3.06 3.01 1bbyA1 PHE 188 HD2 0.07 0.06 -0.12 -0.04 7.28 7.24 1bbyA1 PHE 188 HE2 0.10 -0.03 -0.05 -0.04 7.38 7.36 1bbyA1 PHE 188 HZ 0.06 0.08 0.01 -0.04 7.32 7.42 1bbyA1 SER 189 H 0.14 0.49 -0.26 -0.55 8.46 8.29 1bbyA1 SER 189 HA 0.07 -0.00 0.38 -0.75 4.49 4.18 1bbyA1 SER 189 HB2 0.02 -0.06 0.06 -0.04 3.95 3.92 1bbyA1 SER 189 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 1bbyA1 ALA 190 H -0.12 0.58 -0.12 -0.55 8.40 8.19 1bbyA1 ALA 190 HA -0.25 -0.02 0.43 -0.75 4.34 3.75 1bbyA1 ALA 190 HB3 -0.82 0.02 0.11 -0.04 1.41 0.68 1bbyA1 PHE 191 H -0.17 1.04 0.06 -0.55 8.34 8.71 1bbyA1 PHE 191 HA 0.15 0.26 0.45 -0.75 4.62 4.72 1bbyA1 PHE 191 HB2 -0.16 0.05 0.05 -0.04 3.15 3.05 1bbyA1 PHE 191 HB3 -0.05 -0.06 0.04 -0.04 3.06 2.96 1bbyA1 PHE 191 HD2 -0.11 0.09 -0.06 -0.04 7.28 7.16 1bbyA1 PHE 191 HE2 0.00 0.09 0.03 -0.04 7.38 7.46 1bbyA1 PHE 191 HZ 0.15 -0.06 -0.29 -0.04 7.32 7.07 1bbyA1 GLU 192 H 0.08 0.38 -0.68 -0.55 8.60 7.83 1bbyA1 GLU 192 HA 0.10 -0.03 0.43 -0.75 4.29 4.04 1bbyA1 GLU 192 HB2 0.10 0.09 0.09 -0.04 2.09 2.33 1bbyA1 GLU 192 HB3 0.05 0.10 0.11 -0.04 1.99 2.21 1bbyA1 GLU 192 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.30 1bbyA1 GLU 192 HG3 0.05 -0.05 0.06 -0.04 2.34 2.37 1bbyA1 LYS 193 H 0.07 0.45 -0.28 -0.55 8.42 8.10 1bbyA1 LYS 193 HA -0.13 0.05 0.68 -0.75 4.32 4.17 1bbyA1 LYS 193 HB2 0.15 0.13 0.15 -0.04 1.87 2.25 1bbyA1 LYS 193 HB3 -0.14 -0.12 0.09 -0.04 1.79 1.58 1bbyA1 LYS 193 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.32 1bbyA1 LYS 193 HG3 0.02 0.24 0.07 -0.04 1.46 1.75 1bbyA1 LYS 193 HD2 0.08 0.00 0.03 -0.04 1.69 1.76 1bbyA1 LYS 193 HD3 0.04 -0.07 0.02 -0.04 1.68 1.63 1bbyA1 LYS 193 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1bbyA1 LYS 193 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1bbyA1 HIS 194 H 0.25 0.38 -0.08 -0.55 8.41 8.41 1bbyA1 HIS 194 HA 0.09 0.04 0.63 -0.75 4.63 4.64 1bbyA1 HIS 194 HB2 -0.21 0.05 -0.00 -0.04 3.26 3.05 1bbyA1 HIS 194 HB3 -0.08 -0.14 0.09 -0.04 3.20 3.02 1bbyA1 HIS 194 HD2 0.02 -0.10 0.15 -0.04 6.97 7.00 1bbyA1 HIS 194 HE1 0.00 -0.07 -0.01 -0.04 7.75 7.64 1bbyA1 GLN 195 H 0.20 0.10 0.13 -0.55 8.47 8.35 1bbyA1 GLN 195 HA 0.15 0.16 0.48 -0.75 4.36 4.39 1bbyA1 GLN 195 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 1bbyA1 GLN 195 HB3 -0.14 -0.06 0.05 -0.04 2.02 1.83 1bbyA1 GLN 195 HG2 -0.28 -0.03 -0.01 -0.04 2.40 2.04 1bbyA1 GLN 195 HG3 -0.73 -0.02 -0.04 -0.04 2.39 1.57 1bbyA1 GLN 195 HE21 -0.17 -0.04 0.20 -0.04 6.97 6.92 1bbyA1 GLN 195 HE22 -0.14 0.03 0.07 -0.04 7.69 7.60 1bbyA1 TYR 196 H 0.22 0.01 -0.25 -0.55 8.29 7.72 1bbyA1 TYR 196 HA 0.33 0.31 0.89 -0.75 4.56 5.33 1bbyA1 TYR 196 HB2 -0.03 -0.04 -0.01 -0.04 3.06 2.94 1bbyA1 TYR 196 HB3 0.04 -0.06 -0.09 -0.04 2.98 2.83 1bbyA1 TYR 196 HD2 0.06 -0.03 -0.13 -0.04 7.15 7.01 1bbyA1 TYR 196 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 1bbyA1 TYR 197 H 0.42 0.31 0.22 -0.55 8.29 8.69 1bbyA1 TYR 197 HA 0.02 0.06 0.68 -0.75 4.56 4.57 1bbyA1 TYR 197 HB2 -0.41 0.04 -0.06 -0.04 3.06 2.59 1bbyA1 TYR 197 HB3 -0.13 -0.03 -0.09 -0.04 2.98 2.68 1bbyA1 TYR 197 HD2 -0.36 -0.09 -0.37 -0.04 7.15 6.29 1bbyA1 TYR 197 HE2 -0.06 0.07 -0.02 -0.04 6.85 6.80 1bbyA1 ASN 198 H 0.10 0.11 0.17 -0.55 8.53 8.37 1bbyA1 ASN 198 HA 0.36 0.21 0.73 -0.75 4.76 5.31 1bbyA1 ASN 198 HB2 0.15 -0.04 0.28 -0.04 2.88 3.22 1bbyA1 ASN 198 HB3 0.09 0.10 0.20 -0.04 2.79 3.14 1bbyA1 ASN 198 HD21 0.06 0.09 0.07 -0.04 7.03 7.20 1bbyA1 ASN 198 HD22 0.04 0.04 0.02 -0.04 7.74 7.79 1bbyA1 LEU 199 H 0.31 0.23 0.13 -0.55 8.37 8.49 1bbyA1 LEU 199 HA -0.03 0.11 0.36 -0.75 4.35 4.04 1bbyA1 LEU 199 HB2 0.10 -0.02 0.11 -0.04 1.64 1.79 1bbyA1 LEU 199 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1bbyA1 LEU 199 HG 0.43 -0.01 0.07 -0.04 1.64 2.09 1bbyA1 LEU 199 HD13 0.21 0.01 0.01 -0.04 0.93 1.12 1bbyA1 LEU 199 HD23 -0.58 0.02 -0.03 -0.04 0.89 0.26 1bbyA1 LYS 200 H 0.09 0.09 -0.18 -0.55 8.42 7.86 1bbyA1 LYS 200 HA 0.03 0.08 0.38 -0.75 4.32 4.05 1bbyA1 LYS 200 HB2 0.04 0.00 0.10 -0.04 1.87 1.98 1bbyA1 LYS 200 HB3 0.04 -0.02 0.02 -0.04 1.79 1.80 1bbyA1 LYS 200 HG2 0.02 0.03 -0.06 -0.04 1.46 1.42 1bbyA1 LYS 200 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1bbyA1 LYS 200 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1bbyA1 LYS 200 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1bbyA1 LYS 200 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1bbyA1 LYS 200 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1bbyA1 ASP 201 H 0.08 0.10 -0.30 -0.55 8.40 7.73 1bbyA1 ASP 201 HA 0.06 0.10 0.52 -0.75 4.63 4.55 1bbyA1 ASP 201 HB2 0.18 0.00 0.13 -0.04 2.71 2.98 1bbyA1 ASP 201 HB3 0.21 0.08 0.04 -0.04 2.70 3.00 1bbyA1 LEU 202 H 0.06 0.36 -0.25 -0.55 8.37 7.99 1bbyA1 LEU 202 HA -0.07 0.07 0.39 -0.75 4.35 3.98 1bbyA1 LEU 202 HB2 -0.05 0.06 0.12 -0.04 1.64 1.73 1bbyA1 LEU 202 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 1bbyA1 LEU 202 HG 0.04 0.04 -0.13 -0.04 1.64 1.54 1bbyA1 LEU 202 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.64 1bbyA1 LEU 202 HD23 -0.24 0.01 -0.08 -0.04 0.89 0.53 1bbyA1 VAL 203 H -0.00 0.43 -0.14 -0.55 8.24 7.98 1bbyA1 VAL 203 HA -0.02 0.32 0.51 -0.75 4.13 4.19 1bbyA1 VAL 203 HB -0.00 -0.02 -0.02 -0.04 2.12 2.04 1bbyA1 VAL 203 HG13 -0.01 0.01 0.03 -0.04 0.97 0.95 1bbyA1 VAL 203 HG23 0.01 0.01 0.08 -0.04 0.95 1.00 1bbyA1 ASP 204 H 0.01 0.30 -0.32 -0.55 8.40 7.84 1bbyA1 ASP 204 HA 0.00 -0.01 0.30 -0.75 4.63 4.17 1bbyA1 ASP 204 HB2 0.02 -0.00 0.13 -0.04 2.71 2.81 1bbyA1 ASP 204 HB3 0.02 0.12 0.09 -0.04 2.70 2.89 1bbyA1 ILE 205 H -0.01 0.30 -0.38 -0.55 8.25 7.60 1bbyA1 ILE 205 HA -0.02 0.01 0.44 -0.75 4.18 3.86 1bbyA1 ILE 205 HB -0.07 0.10 0.06 -0.04 1.89 1.94 1bbyA1 ILE 205 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 1bbyA1 ILE 205 HG13 -0.00 0.22 0.12 -0.04 1.21 1.51 1bbyA1 ILE 205 HG23 -0.07 -0.02 0.03 -0.04 0.93 0.82 1bbyA1 ILE 205 HD13 -0.16 -0.03 -0.03 -0.04 0.88 0.62 1bbyA1 THR 206 H -0.02 0.33 -0.50 -0.55 8.28 7.54 1bbyA1 THR 206 HA -0.02 0.04 0.71 -0.75 4.39 4.36 1bbyA1 THR 206 HB -0.02 -0.16 0.02 -0.04 4.32 4.12 1bbyA1 THR 206 HG23 -0.06 -0.01 -0.20 -0.04 1.22 0.91 1bbyA1 LYS 207 H -0.01 0.15 0.04 -0.55 8.42 8.04 1bbyA1 LYS 207 HA -0.01 0.15 0.49 -0.75 4.32 4.19 1bbyA1 LYS 207 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 1bbyA1 LYS 207 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.86 1bbyA1 LYS 207 HG2 -0.00 0.07 -0.04 -0.04 1.46 1.44 1bbyA1 LYS 207 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 1bbyA1 LYS 207 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1bbyA1 LYS 207 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1bbyA1 LYS 207 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1bbyA1 LYS 207 HE3 0.00 0.12 -0.00 -0.04 2.99 3.06 1bbyA1 GLN 208 H -0.01 0.22 -1.05 -0.55 8.47 7.08 1bbyA1 GLN 208 HA -0.03 0.12 0.59 -0.75 4.36 4.29 1bbyA1 GLN 208 HB2 0.03 0.03 -0.03 -0.04 2.15 2.13 1bbyA1 GLN 208 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.90 1bbyA1 GLN 208 HG2 -0.07 -0.00 -0.04 -0.04 2.40 2.24 1bbyA1 GLN 208 HG3 -0.02 -0.06 -0.18 -0.04 2.39 2.08 1bbyA1 GLN 208 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1bbyA1 GLN 208 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.65 1bbyA1 PRO 209 HA 0.01 0.07 0.35 -0.51 4.44 4.36 1bbyA1 PRO 209 HB2 0.07 -0.16 0.08 -0.04 2.28 2.23 1bbyA1 PRO 209 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1bbyA1 PRO 209 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 1bbyA1 PRO 209 HG3 -0.02 0.10 0.11 -0.04 2.03 2.19 1bbyA1 PRO 209 HD2 -0.08 0.06 0.19 -0.04 3.68 3.81 1bbyA1 PRO 209 HD3 -0.04 0.26 0.23 -0.04 3.65 4.07 1bbyA1 VAL 210 H 0.00 0.19 0.19 -0.55 8.24 8.07 1bbyA1 VAL 210 HA -0.04 0.14 0.43 -0.75 4.13 3.91 1bbyA1 VAL 210 HB -0.04 0.01 0.04 -0.04 2.12 2.08 1bbyA1 VAL 210 HG13 -0.01 0.04 0.06 -0.04 0.97 1.02 1bbyA1 VAL 210 HG23 -0.00 0.00 0.06 -0.04 0.95 0.97 1bbyA1 VAL 211 H 0.01 0.11 -0.18 -0.55 8.24 7.63 1bbyA1 VAL 211 HA -0.02 0.07 0.33 -0.75 4.13 3.76 1bbyA1 VAL 211 HB 0.02 0.06 -0.03 -0.04 2.12 2.13 1bbyA1 VAL 211 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1bbyA1 VAL 211 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.92 1bbyA1 TYR 212 H 0.11 0.14 -0.55 -0.55 8.29 7.44 1bbyA1 TYR 212 HA -0.04 0.05 0.40 -0.75 4.56 4.22 1bbyA1 TYR 212 HB2 -0.03 -0.07 0.05 -0.04 3.06 2.97 1bbyA1 TYR 212 HB3 -0.04 0.18 0.02 -0.04 2.98 3.10 1bbyA1 TYR 212 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.97 1bbyA1 TYR 212 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 1bbyA1 LEU 213 H 0.05 0.47 -0.09 -0.55 8.37 8.25 1bbyA1 LEU 213 HA -0.14 0.03 0.38 -0.75 4.35 3.88 1bbyA1 LEU 213 HB2 -0.11 0.00 0.12 -0.04 1.64 1.61 1bbyA1 LEU 213 HB3 -0.15 -0.02 -0.03 -0.04 1.64 1.40 1bbyA1 LEU 213 HG 0.07 0.07 -0.11 -0.04 1.64 1.62 1bbyA1 LEU 213 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.78 1bbyA1 LEU 213 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 1bbyA1 LYS 214 H -0.16 0.98 -0.06 -0.55 8.42 8.63 1bbyA1 LYS 214 HA -0.52 -0.01 0.35 -0.75 4.32 3.39 1bbyA1 LYS 214 HB2 -0.12 0.06 0.08 -0.04 1.87 1.85 1bbyA1 LYS 214 HB3 -0.15 -0.01 -0.06 -0.04 1.79 1.53 1bbyA1 LYS 214 HG2 -0.43 -0.03 -0.02 -0.04 1.46 0.93 1bbyA1 LYS 214 HG3 -0.17 0.08 -0.06 -0.04 1.46 1.27 1bbyA1 LYS 214 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1bbyA1 LYS 214 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.55 1bbyA1 LYS 214 HE2 -0.02 -0.09 -0.17 -0.04 2.99 2.67 1bbyA1 LYS 214 HE3 -0.02 -0.00 -0.18 -0.04 2.99 2.74 1bbyA1 GLU 215 H -0.16 0.53 -0.26 -0.55 8.60 8.16 1bbyA1 GLU 215 HA -0.08 0.02 0.36 -0.75 4.29 3.84 1bbyA1 GLU 215 HB2 -0.23 0.11 0.13 -0.04 2.09 2.06 1bbyA1 GLU 215 HB3 -0.11 -0.04 0.04 -0.04 1.99 1.84 1bbyA1 GLU 215 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.23 1bbyA1 GLU 215 HG3 -0.06 0.29 0.11 -0.04 2.34 2.63 1bbyA1 ILE 216 H -0.26 0.37 -0.41 -0.55 8.25 7.40 1bbyA1 ILE 216 HA -0.13 0.03 0.52 -0.75 4.18 3.86 1bbyA1 ILE 216 HB -0.20 0.14 0.18 -0.04 1.89 1.98 1bbyA1 ILE 216 HG12 -0.26 -0.07 0.01 -0.04 1.49 1.14 1bbyA1 ILE 216 HG13 -0.50 0.09 0.05 -0.04 1.21 0.82 1bbyA1 ILE 216 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.70 1bbyA1 ILE 216 HD13 -0.29 -0.02 -0.07 -0.04 0.88 0.45 1bbyA1 LEU 217 H -0.22 0.68 0.04 -0.55 8.37 8.32 1bbyA1 LEU 217 HA -0.03 -0.01 0.41 -0.75 4.35 3.97 1bbyA1 LEU 217 HB2 -0.71 0.06 0.09 -0.04 1.64 1.03 1bbyA1 LEU 217 HB3 -0.27 -0.05 0.02 -0.04 1.64 1.29 1bbyA1 LEU 217 HG -0.25 0.15 0.04 -0.04 1.64 1.53 1bbyA1 LEU 217 HD13 -0.64 -0.03 -0.15 -0.04 0.93 0.07 1bbyA1 LEU 217 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1bbyA1 LYS 218 H -0.09 0.63 -0.35 -0.55 8.42 8.06 1bbyA1 LYS 218 HA 0.29 0.03 0.36 -0.75 4.32 4.24 1bbyA1 LYS 218 HB2 0.00 0.16 0.08 -0.04 1.87 2.07 1bbyA1 LYS 218 HB3 0.05 0.00 -0.06 -0.04 1.79 1.74 1bbyA1 LYS 218 HG2 0.14 0.01 0.00 -0.04 1.46 1.57 1bbyA1 LYS 218 HG3 0.26 -0.05 -0.04 -0.04 1.46 1.59 1bbyA1 LYS 218 HD2 0.08 -0.06 -0.10 -0.04 1.69 1.57 1bbyA1 LYS 218 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 1bbyA1 LYS 218 HE2 0.08 0.03 -0.03 -0.04 2.99 3.02 1bbyA1 LYS 218 HE3 0.12 -0.02 -0.04 -0.04 2.99 3.00 1bbyA1 GLU 219 H 0.02 0.31 -0.25 -0.55 8.60 8.14 1bbyA1 GLU 219 HA 0.08 0.05 0.56 -0.75 4.29 4.23 1bbyA1 GLU 219 HB2 0.04 0.04 0.19 -0.04 2.09 2.32 1bbyA1 GLU 219 HB3 0.08 -0.05 0.06 -0.04 1.99 2.04 1bbyA1 GLU 219 HG2 0.03 -0.03 0.01 -0.04 2.34 2.30 1bbyA1 GLU 219 HG3 -0.00 0.28 0.15 -0.04 2.34 2.72 1bbyA1 ILE 220 H 0.06 0.33 0.03 -0.55 8.25 8.12 1bbyA1 ILE 220 HA 0.14 0.16 0.90 -0.75 4.18 4.62 1bbyA1 ILE 220 HB -0.11 -0.01 0.11 -0.04 1.89 1.85 1bbyA1 ILE 220 HG12 -0.01 0.13 0.07 -0.04 1.49 1.65 1bbyA1 ILE 220 HG13 -0.03 0.01 -0.18 -0.04 1.21 0.96 1bbyA1 ILE 220 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 1bbyA1 ILE 220 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 1bbyA1 GLY 221 H 0.10 0.14 0.03 -0.55 8.43 8.16 1bbyA1 GLY 221 HA2 0.07 0.10 0.73 -0.51 4.01 4.41 1bbyA1 GLY 221 HA3 0.30 -0.15 0.47 -0.51 4.01 4.11 1bbyA1 VAL 222 H 0.34 -0.11 0.35 -0.55 8.24 8.27 1bbyA1 VAL 222 HA 0.01 0.19 0.75 -0.75 4.13 4.33 1bbyA1 VAL 222 HB -0.01 -0.08 0.06 -0.04 2.12 2.05 1bbyA1 VAL 222 HG13 -0.06 0.00 0.11 -0.04 0.97 0.98 1bbyA1 VAL 222 HG23 0.02 0.04 -0.20 -0.04 0.95 0.76 1bbyA1 GLN 223 H -0.26 0.23 0.23 -0.55 8.47 8.12 1bbyA1 GLN 223 HA -1.00 0.36 0.94 -0.75 4.36 3.90 1bbyA1 GLN 223 HB2 -1.52 0.03 -0.14 -0.04 2.15 0.49 1bbyA1 GLN 223 HB3 -0.46 -0.01 0.02 -0.04 2.02 1.53 1bbyA1 GLN 223 HG2 -0.34 -0.02 -0.06 -0.04 2.40 1.94 1bbyA1 GLN 223 HG3 -0.33 -0.02 -0.18 -0.04 2.39 1.82 1bbyA1 GLN 223 HE21 -0.69 -0.11 -0.12 -0.04 6.97 6.01 1bbyA1 GLN 223 HE22 -1.28 0.02 -0.05 -0.04 7.69 6.35 1bbyA1 ASN 224 H -0.34 0.16 0.21 -0.55 8.53 8.01 1bbyA1 ASN 224 HA -0.11 0.08 0.72 -0.75 4.76 4.69 1bbyA1 ASN 224 HB2 -0.08 -0.05 0.04 -0.04 2.88 2.75 1bbyA1 ASN 224 HB3 -0.06 0.02 0.01 -0.04 2.79 2.72 1bbyA1 ASN 224 HD21 -0.04 0.17 -0.20 -0.04 7.03 6.91 1bbyA1 ASN 224 HD22 0.01 -0.03 -0.42 -0.04 7.74 7.26 1bbyA1 VAL 225 H -0.07 0.15 0.12 -0.55 8.24 7.90 1bbyA1 VAL 225 HA -0.03 0.18 0.58 -0.75 4.13 4.11 1bbyA1 VAL 225 HB 0.08 0.04 0.03 -0.04 2.12 2.24 1bbyA1 VAL 225 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.84 1bbyA1 VAL 225 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 1bbyA1 LYS 226 H -0.06 -0.08 0.11 -0.55 8.42 7.84 1bbyA1 LYS 226 HA -0.10 0.30 0.81 -0.75 4.32 4.57 1bbyA1 LYS 226 HB2 -0.10 -0.18 0.06 -0.04 1.87 1.62 1bbyA1 LYS 226 HB3 -0.11 -0.02 0.15 -0.04 1.79 1.78 1bbyA1 LYS 226 HG2 -0.10 0.18 -0.66 -0.04 1.46 0.84 1bbyA1 LYS 226 HG3 -0.09 0.26 -0.19 -0.04 1.46 1.40 1bbyA1 LYS 226 HD2 -0.19 0.06 -0.13 -0.04 1.69 1.40 1bbyA1 LYS 226 HD3 -0.15 -0.05 -0.06 -0.04 1.68 1.38 1bbyA1 LYS 226 HE2 -0.13 -0.06 -0.01 -0.04 2.99 2.76 1bbyA1 LYS 226 HE3 -0.11 0.04 -0.03 -0.04 2.99 2.84 1bbyA1 GLY 227 H -0.12 0.19 0.12 -0.55 8.43 8.08 1bbyA1 GLY 227 HA2 -0.17 0.12 0.37 -0.51 4.01 3.83 1bbyA1 GLY 227 HA3 -0.11 0.04 0.39 -0.51 4.01 3.82 1bbyA1 ILE 228 H -0.10 0.09 -0.06 -0.55 8.25 7.63 1bbyA1 ILE 228 HA -0.04 0.17 0.51 -0.75 4.18 4.07 1bbyA1 ILE 228 HB 0.03 0.05 0.14 -0.04 1.89 2.07 1bbyA1 ILE 228 HG12 -0.04 -0.09 -0.03 -0.04 1.49 1.28 1bbyA1 ILE 228 HG13 -0.01 0.00 -0.35 -0.04 1.21 0.81 1bbyA1 ILE 228 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.88 1bbyA1 ILE 228 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 1bbyA1 HIS 229 H -0.35 0.59 -1.33 -0.55 8.41 6.77 1bbyA1 HIS 229 HA -0.03 -0.05 0.33 -0.75 4.63 4.13 1bbyA1 HIS 229 HB2 -0.01 0.17 0.23 -0.04 3.26 3.61 1bbyA1 HIS 229 HB3 -0.01 -0.08 0.13 -0.04 3.20 3.20 1bbyA1 HIS 229 HD2 -0.01 -0.01 -0.25 -0.04 6.97 6.66 1bbyA1 HIS 229 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 1bbyA1 LYS 230 H -0.05 -0.08 -0.13 -0.55 8.42 7.62 1bbyA1 LYS 230 HA 0.02 0.10 0.45 -0.75 4.32 4.13 1bbyA1 LYS 230 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.80 1bbyA1 LYS 230 HB3 -0.04 0.07 -0.09 -0.04 1.79 1.69 1bbyA1 LYS 230 HG2 -0.02 0.09 -0.10 -0.04 1.46 1.39 1bbyA1 LYS 230 HG3 -0.05 -0.19 -0.13 -0.04 1.46 1.05 1bbyA1 LYS 230 HD2 -0.08 0.04 -0.05 -0.04 1.69 1.56 1bbyA1 LYS 230 HD3 -0.05 0.05 -0.04 -0.04 1.68 1.60 1bbyA1 LYS 230 HE2 -0.06 -0.10 -0.02 -0.04 2.99 2.77 1bbyA1 LYS 230 HE3 -0.09 -0.04 -0.01 -0.04 2.99 2.82 1bbyA1 ASN 231 H 0.05 0.13 0.23 -0.55 8.53 8.39 1bbyA1 ASN 231 HA -0.02 0.12 0.51 -0.75 4.76 4.62 1bbyA1 ASN 231 HB2 0.16 -0.20 0.25 -0.04 2.88 3.05 1bbyA1 ASN 231 HB3 0.17 0.02 0.08 -0.04 2.79 3.02 1bbyA1 ASN 231 HD21 0.09 -0.13 0.16 -0.04 7.03 7.10 1bbyA1 ASN 231 HD22 0.07 0.10 0.12 -0.04 7.74 7.98 1bbyA1 THR 232 H -0.12 0.29 0.30 -0.55 8.28 8.21 1bbyA1 THR 232 HA 0.20 0.09 0.65 -0.75 4.39 4.57 1bbyA1 THR 232 HB 0.28 -0.01 -0.09 -0.04 4.32 4.45 1bbyA1 THR 232 HG23 -0.03 0.02 -0.40 -0.04 1.22 0.77 1bbyA1 TRP 233 H 0.47 0.57 0.27 -0.55 7.97 8.73 1bbyA1 TRP 233 HA 0.14 0.43 0.98 -0.75 4.62 5.41 1bbyA1 TRP 233 HB2 0.22 0.08 0.12 -0.04 3.23 3.61 1bbyA1 TRP 233 HB3 0.17 -0.04 0.08 -0.04 3.23 3.39 1bbyA1 TRP 233 HD1 0.10 -0.07 -0.12 -0.04 7.22 7.09 1bbyA1 TRP 233 HE1 0.05 -0.11 -0.07 -0.04 10.20 10.03 1bbyA1 TRP 233 HE3 0.05 -0.12 0.05 -0.04 7.59 7.52 1bbyA1 TRP 233 HZ2 0.03 -0.06 -0.07 -0.04 7.44 7.30 1bbyA1 TRP 233 HZ3 0.02 0.15 -0.43 -0.04 7.13 6.83 1bbyA1 TRP 233 HH2 0.02 -0.01 -0.14 -0.04 7.19 7.02 1bbyA1 GLU 234 H 0.24 0.10 0.23 -0.55 8.60 8.63 1bbyA1 GLU 234 HA -0.15 0.22 0.82 -0.75 4.29 4.42 1bbyA1 GLU 234 HB2 -0.03 -0.08 -0.04 -0.04 2.09 1.90 1bbyA1 GLU 234 HB3 -0.19 0.09 -0.06 -0.04 1.99 1.79 1bbyA1 GLU 234 HG2 -0.12 0.37 0.03 -0.04 2.34 2.58 1bbyA1 GLU 234 HG3 0.16 -0.16 -0.63 -0.04 2.34 1.67 1bbyA1 LEU 235 H -1.13 0.19 0.09 -0.55 8.37 6.97 1bbyA1 LEU 235 HA -0.24 0.08 0.49 -0.75 4.35 3.92 1bbyA1 LEU 235 HB2 -0.58 0.00 0.11 -0.04 1.64 1.13 1bbyA1 LEU 235 HB3 -0.38 0.06 -0.06 -0.04 1.64 1.23 1bbyA1 LEU 235 HG -1.39 -0.04 0.00 -0.04 1.64 0.17 1bbyA1 LEU 235 HD13 -0.89 -0.00 -0.10 -0.04 0.93 -0.10 1bbyA1 LEU 235 HD23 -0.21 -0.00 -0.11 -0.04 0.89 0.52 1bbyA1 LYS 236 H -0.09 1.03 0.58 -0.55 8.42 9.39 1bbyA1 LYS 236 HA -0.08 -0.01 0.38 -0.75 4.32 3.86 1bbyA1 LYS 236 HB2 0.02 0.23 0.09 -0.04 1.87 2.17 1bbyA1 LYS 236 HB3 -0.05 -0.10 0.25 -0.04 1.79 1.86 1bbyA1 LYS 236 HG2 0.04 -0.27 0.01 -0.04 1.46 1.19 1bbyA1 LYS 236 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 1bbyA1 LYS 236 HD2 0.25 0.12 0.04 -0.04 1.69 2.06 1bbyA1 LYS 236 HD3 0.19 -0.09 0.02 -0.04 1.68 1.76 1bbyA1 LYS 236 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 1bbyA1 LYS 236 HE3 0.09 0.18 0.01 -0.04 2.99 3.22 1bbyA1 PRO 237 HA -0.14 0.11 0.52 -0.51 4.44 4.43 1bbyA1 PRO 237 HB2 -0.06 0.00 0.07 -0.04 2.28 2.25 1bbyA1 PRO 237 HB3 -0.08 0.07 0.09 -0.04 2.02 2.07 1bbyA1 PRO 237 HG2 -0.05 -0.01 -0.03 -0.04 2.03 1.89 1bbyA1 PRO 237 HG3 -0.07 0.04 0.06 -0.04 2.03 2.02 1bbyA1 PRO 237 HD2 -0.06 -0.01 0.20 -0.04 3.68 3.77 1bbyA1 PRO 237 HD3 -0.11 0.36 0.29 -0.04 3.65 4.14 1bbyA1 GLU 238 H -0.06 0.10 -0.34 -0.55 8.60 7.76 1bbyA1 GLU 238 HA 0.00 0.05 0.35 -0.75 4.29 3.94 1bbyA1 GLU 238 HB2 0.20 -0.00 0.04 -0.04 2.09 2.29 1bbyA1 GLU 238 HB3 0.12 0.02 -0.01 -0.04 1.99 2.07 1bbyA1 GLU 238 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1bbyA1 GLU 238 HG3 0.06 0.04 0.03 -0.04 2.34 2.42 1bbyA1 TYR 239 H -0.23 0.15 -0.27 -0.55 8.29 7.39 1bbyA1 TYR 239 HA -0.20 0.22 0.72 -0.75 4.56 4.53 1bbyA1 TYR 239 HB2 -0.00 -0.03 0.15 -0.04 3.06 3.14 1bbyA1 TYR 239 HB3 -0.02 0.01 -0.11 -0.04 2.98 2.82 1bbyA1 TYR 239 HD2 0.05 -0.09 -0.00 -0.04 7.15 7.07 1bbyA1 TYR 239 HE2 0.03 -0.00 0.01 -0.04 6.85 6.86 1bbyA1 ARG 240 H -0.29 0.24 -0.34 -0.55 8.46 7.52 1bbyA1 ARG 240 HA -0.22 0.01 0.54 -0.75 4.34 3.92 1bbyA1 ARG 240 HB2 -0.13 0.02 0.16 -0.04 1.90 1.91 1bbyA1 ARG 240 HB3 -0.00 0.09 0.01 -0.04 1.80 1.86 1bbyA1 ARG 240 HG2 -0.42 -0.01 0.04 -0.04 1.67 1.25 1bbyA1 ARG 240 HG3 -0.15 0.07 -0.07 -0.04 1.67 1.47 1bbyA1 ARG 240 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.07 1bbyA1 ARG 240 HD3 0.23 0.08 0.01 -0.04 3.22 3.51 1bbyA1 HIS 241 H 0.11 0.27 0.25 -0.55 8.41 8.50 1bbyA1 HIS 241 HA 0.02 0.11 0.41 -0.75 4.63 4.42 1bbyA1 HIS 241 HB2 0.08 -0.04 0.05 -0.04 3.26 3.32 1bbyA1 HIS 241 HB3 0.05 -0.03 0.08 -0.04 3.20 3.26 1bbyA1 HIS 241 HD2 0.17 0.02 0.14 -0.04 6.97 7.25 1bbyA1 HIS 241 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.73 1bbyA1 TYR 242 H 0.19 0.02 -0.31 -0.55 8.29 7.64 1bbyA1 TYR 242 HA -0.00 0.11 0.77 -0.75 4.56 4.68 1bbyA1 TYR 242 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.02 1bbyA1 TYR 242 HB3 0.05 -0.03 0.10 -0.04 2.98 3.05 1bbyA1 TYR 242 HD2 0.02 -0.03 -0.06 -0.04 7.15 7.05 1bbyA1 TYR 242 HE2 -0.15 -0.03 -0.09 -0.04 6.85 6.54 1bbyA1 GLN 243 H -0.48 0.14 -0.00 -0.55 8.47 7.58 1bbyA1 GLN 243 HA -0.84 0.16 0.41 -0.75 4.36 3.34 1bbyA1 GLN 243 HB2 -0.22 -0.02 -0.00 -0.04 2.15 1.87 1bbyA1 GLN 243 HB3 -0.16 0.05 -0.02 -0.04 2.02 1.85 1bbyA1 GLN 243 HG2 -0.12 -0.05 -0.92 -0.04 2.40 1.26 1bbyA1 GLN 243 HG3 -0.13 -0.01 -0.17 -0.04 2.39 2.03 1bbyA1 GLN 243 HE21 -0.07 0.44 -0.04 -0.04 6.97 7.25 1bbyA1 GLN 243 HE22 -0.07 -0.06 -0.01 -0.04 7.69 7.51