============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 5 1.000 91.122 122.421 -49.156 -99.200 -91.000 TYR 9 0.840 93.831 111.484 -55.022 -99.200 -91.000 TYR 13 0.840 93.584 102.163 -54.093 -99.200 -91.000 PHE 14 1.000 89.312 108.415 -49.339 -99.200 -91.000 PHE 29 1.000 75.101 116.299 -44.365 -99.200 -91.000 PHE 91 1.000 103.029 127.175 -41.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dk7B1 GLU 191 HA -0.01 -0.05 0.19 -0.75 4.29 3.67 1dk7B1 GLY 192 H 0.00 0.06 0.08 -0.55 8.43 8.03 1dk7B1 GLY 192 HA2 0.00 -0.08 0.44 -0.51 4.01 3.86 1dk7B1 GLY 192 HA3 -0.00 0.23 0.76 -0.51 4.01 4.49 1dk7B1 MET 193 H 0.02 0.35 0.30 -0.55 8.47 8.59 1dk7B1 MET 193 HA 0.04 0.03 0.58 -0.75 4.52 4.42 1dk7B1 MET 193 HB2 0.04 0.01 0.18 -0.04 2.15 2.34 1dk7B1 MET 193 HB3 0.08 -0.04 0.14 -0.04 2.03 2.17 1dk7B1 MET 193 HG2 0.05 -0.00 0.04 -0.04 2.63 2.67 1dk7B1 MET 193 HG3 0.06 0.01 -0.03 -0.04 2.56 2.56 1dk7B1 MET 193 HE3 0.07 0.00 0.04 -0.04 2.10 2.17 1dk7B1 GLN 194 H 0.06 0.18 0.24 -0.55 8.47 8.41 1dk7B1 GLN 194 HA -0.05 0.37 1.13 -0.75 4.36 5.05 1dk7B1 GLN 194 HB2 0.00 -0.06 0.02 -0.04 2.15 2.08 1dk7B1 GLN 194 HB3 -0.05 -0.02 -0.05 -0.04 2.02 1.86 1dk7B1 GLN 194 HG2 -0.04 0.00 -0.24 -0.04 2.40 2.08 1dk7B1 GLN 194 HG3 -0.01 0.15 -0.73 -0.04 2.39 1.77 1dk7B1 GLN 194 HE21 -0.02 -0.05 -0.11 -0.04 6.97 6.75 1dk7B1 GLN 194 HE22 -0.04 -0.02 -0.14 -0.04 7.69 7.44 1dk7B1 PHE 195 H -0.36 0.59 0.38 -0.55 8.34 8.40 1dk7B1 PHE 195 HA -0.00 0.13 0.80 -0.75 4.62 4.80 1dk7B1 PHE 195 HB2 -0.00 -0.07 0.09 -0.04 3.15 3.12 1dk7B1 PHE 195 HB3 -0.00 0.05 -0.03 -0.04 3.06 3.03 1dk7B1 PHE 195 HD2 -0.00 -0.05 -0.20 -0.04 7.28 6.98 1dk7B1 PHE 195 HE2 -0.00 0.09 -0.14 -0.04 7.38 7.28 1dk7B1 PHE 195 HZ -0.00 -0.01 -0.18 -0.04 7.32 7.10 1dk7B1 ASP 196 H 0.15 0.10 0.12 -0.55 8.40 8.22 1dk7B1 ASP 196 HA -0.03 0.23 0.85 -0.75 4.63 4.93 1dk7B1 ASP 196 HB2 0.05 -0.06 0.24 -0.04 2.71 2.89 1dk7B1 ASP 196 HB3 0.01 0.05 0.20 -0.04 2.70 2.92 1dk7B1 ARG 197 H -0.01 0.33 -0.16 -0.55 8.46 8.06 1dk7B1 ARG 197 HA 0.05 0.10 0.81 -0.75 4.34 4.55 1dk7B1 ARG 197 HB2 0.43 -0.01 -0.03 -0.04 1.90 2.26 1dk7B1 ARG 197 HB3 0.16 -0.06 -0.00 -0.04 1.80 1.85 1dk7B1 ARG 197 HG2 0.32 -0.23 -0.37 -0.04 1.67 1.35 1dk7B1 ARG 197 HG3 0.17 0.22 -0.51 -0.04 1.67 1.51 1dk7B1 ARG 197 HD2 0.08 0.02 0.07 -0.04 3.22 3.34 1dk7B1 ARG 197 HD3 0.10 0.04 -0.15 -0.04 3.22 3.16 1dk7B1 GLY 198 H -0.06 0.13 -0.00 -0.55 8.43 7.95 1dk7B1 GLY 198 HA2 -0.17 0.16 0.45 -0.51 4.01 3.94 1dk7B1 GLY 198 HA3 -0.30 0.20 -0.03 -0.51 4.01 3.36 1dk7B1 TYR 199 H -0.44 0.27 0.01 -0.55 8.29 7.58 1dk7B1 TYR 199 HA 0.11 0.14 0.38 -0.75 4.56 4.43 1dk7B1 TYR 199 HB2 0.28 -0.06 0.04 -0.04 3.06 3.28 1dk7B1 TYR 199 HB3 0.12 0.02 0.01 -0.04 2.98 3.08 1dk7B1 TYR 199 HD2 0.03 0.00 -0.41 -0.04 7.15 6.73 1dk7B1 TYR 199 HE2 -0.03 0.13 -0.07 -0.04 6.85 6.84 1dk7B1 LEU 200 H 0.39 0.53 0.37 -0.55 8.37 9.12 1dk7B1 LEU 200 HA 0.16 0.13 0.64 -0.75 4.35 4.54 1dk7B1 LEU 200 HB2 0.35 -0.02 0.08 -0.04 1.64 2.00 1dk7B1 LEU 200 HB3 0.17 -0.03 0.10 -0.04 1.64 1.84 1dk7B1 LEU 200 HG 0.15 0.10 -0.11 -0.04 1.64 1.74 1dk7B1 LEU 200 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.78 1dk7B1 LEU 200 HD23 0.09 0.01 0.04 -0.04 0.89 0.99 1dk7B1 SER 201 H 0.35 0.13 -0.20 -0.55 8.46 8.19 1dk7B1 SER 201 HA -0.08 0.23 0.62 -0.75 4.49 4.50 1dk7B1 SER 201 HB2 -0.25 0.12 -0.11 -0.04 3.95 3.66 1dk7B1 SER 201 HB3 -1.03 -0.02 -0.03 -0.04 3.93 2.81 1dk7B1 PRO 202 HA -1.21 0.10 0.40 -0.51 4.44 3.21 1dk7B1 PRO 202 HB2 -0.65 0.06 -0.04 -0.04 2.28 1.60 1dk7B1 PRO 202 HB3 -0.32 0.05 0.10 -0.04 2.02 1.81 1dk7B1 PRO 202 HG2 -0.34 0.06 0.06 -0.04 2.03 1.76 1dk7B1 PRO 202 HG3 -0.07 0.08 0.05 -0.04 2.03 2.05 1dk7B1 PRO 202 HD2 -0.54 0.08 0.16 -0.04 3.68 3.34 1dk7B1 PRO 202 HD3 -0.15 0.20 0.16 -0.04 3.65 3.82 1dk7B1 TYR 203 H -0.48 0.02 -0.50 -0.55 8.29 6.78 1dk7B1 TYR 203 HA -0.16 0.21 0.50 -0.75 4.56 4.36 1dk7B1 TYR 203 HB2 -0.30 -0.06 -0.01 -0.04 3.06 2.65 1dk7B1 TYR 203 HB3 -0.16 0.10 0.10 -0.04 2.98 2.98 1dk7B1 TYR 203 HD2 -0.12 0.05 -0.04 -0.04 7.15 7.00 1dk7B1 TYR 203 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.73 1dk7B1 PHE 204 H -0.19 0.31 -0.46 -0.55 8.34 7.44 1dk7B1 PHE 204 HA 0.01 0.19 0.63 -0.75 4.62 4.69 1dk7B1 PHE 204 HB2 -0.05 0.01 0.07 -0.04 3.15 3.13 1dk7B1 PHE 204 HB3 0.01 0.03 0.12 -0.04 3.06 3.18 1dk7B1 PHE 204 HD2 0.05 0.07 0.10 -0.04 7.28 7.46 1dk7B1 PHE 204 HE2 0.05 0.03 -0.23 -0.04 7.38 7.19 1dk7B1 PHE 204 HZ 0.05 -0.01 -0.16 -0.04 7.32 7.16 1dk7B1 ILE 205 H -0.13 0.21 -0.26 -0.55 8.25 7.51 1dk7B1 ILE 205 HA -0.00 -0.04 0.14 -0.75 4.18 3.52 1dk7B1 ILE 205 HB -0.10 0.16 0.11 -0.04 1.89 2.02 1dk7B1 ILE 205 HG12 -0.11 -0.02 -0.34 -0.04 1.49 0.98 1dk7B1 ILE 205 HG13 -0.56 -0.05 0.03 -0.04 1.21 0.60 1dk7B1 ILE 205 HG23 -0.01 -0.00 -0.34 -0.04 0.93 0.54 1dk7B1 ILE 205 HD13 -0.16 -0.03 -0.00 -0.04 0.88 0.65 1dk7B1 ASN 206 H 0.03 0.21 0.42 -0.55 8.53 8.64 1dk7B1 ASN 206 HA 0.03 0.23 0.89 -0.75 4.76 5.15 1dk7B1 ASN 206 HB2 0.02 -0.02 0.22 -0.04 2.88 3.06 1dk7B1 ASN 206 HB3 0.04 0.13 0.04 -0.04 2.79 2.96 1dk7B1 ASN 206 HD21 0.02 0.33 0.14 -0.04 7.03 7.47 1dk7B1 ASN 206 HD22 0.03 0.02 0.07 -0.04 7.74 7.81 1dk7B1 LYS 207 H 0.02 0.35 0.10 -0.55 8.42 8.34 1dk7B1 LYS 207 HA 0.01 0.19 0.78 -0.75 4.32 4.55 1dk7B1 LYS 207 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1dk7B1 LYS 207 HB3 0.01 -0.08 0.10 -0.04 1.79 1.78 1dk7B1 LYS 207 HG2 0.02 -0.05 -0.38 -0.04 1.46 1.00 1dk7B1 LYS 207 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 1dk7B1 LYS 207 HD2 0.01 -0.08 0.03 -0.04 1.69 1.60 1dk7B1 LYS 207 HD3 0.01 0.26 0.12 -0.04 1.68 2.03 1dk7B1 LYS 207 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 1dk7B1 LYS 207 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1dk7B1 PRO 208 HA 0.01 0.04 0.43 -0.51 4.44 4.41 1dk7B1 PRO 208 HB2 0.01 0.05 -0.02 -0.04 2.28 2.27 1dk7B1 PRO 208 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 1dk7B1 PRO 208 HG2 0.01 -0.04 0.05 -0.04 2.03 2.00 1dk7B1 PRO 208 HG3 0.01 0.11 0.01 -0.04 2.03 2.12 1dk7B1 PRO 208 HD2 0.01 0.20 0.05 -0.04 3.68 3.90 1dk7B1 PRO 208 HD3 0.01 0.22 -0.23 -0.04 3.65 3.61 1dk7B1 GLU 209 H 0.01 0.15 -0.21 -0.55 8.60 8.00 1dk7B1 GLU 209 HA 0.01 0.09 0.38 -0.75 4.29 4.02 1dk7B1 GLU 209 HB2 0.01 0.02 -0.03 -0.04 2.09 2.04 1dk7B1 GLU 209 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 1dk7B1 GLU 209 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 1dk7B1 GLU 209 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1dk7B1 THR 210 H 0.02 0.25 -0.27 -0.55 8.28 7.72 1dk7B1 THR 210 HA 0.02 0.22 0.86 -0.75 4.39 4.73 1dk7B1 THR 210 HB 0.01 -0.00 0.12 -0.04 4.32 4.41 1dk7B1 THR 210 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1dk7B1 GLY 211 H 0.02 0.38 -0.32 -0.55 8.43 7.97 1dk7B1 GLY 211 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 1dk7B1 GLY 211 HA3 0.07 -0.03 0.38 -0.51 4.01 3.91 1dk7B1 ALA 212 H 0.04 0.41 -0.15 -0.55 8.40 8.15 1dk7B1 ALA 212 HA 0.14 0.32 1.25 -0.75 4.34 5.30 1dk7B1 ALA 212 HB3 0.04 0.01 -0.11 -0.04 1.41 1.31 1dk7B1 VAL 213 H 0.10 0.83 0.43 -0.55 8.24 9.05 1dk7B1 VAL 213 HA 0.05 -0.02 0.89 -0.75 4.13 4.29 1dk7B1 VAL 213 HB 0.07 -0.09 0.12 -0.04 2.12 2.18 1dk7B1 VAL 213 HG13 0.03 0.07 -0.17 -0.04 0.97 0.86 1dk7B1 VAL 213 HG23 0.16 0.01 -0.32 -0.04 0.95 0.76 1dk7B1 GLU 214 H 0.02 0.23 0.11 -0.55 8.60 8.41 1dk7B1 GLU 214 HA 0.00 0.37 1.10 -0.75 4.29 5.01 1dk7B1 GLU 214 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 1dk7B1 GLU 214 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1dk7B1 GLU 214 HG2 0.00 0.07 -0.01 -0.04 2.34 2.36 1dk7B1 GLU 214 HG3 0.01 -0.10 -0.33 -0.04 2.34 1.88 1dk7B1 LEU 215 H -0.01 0.63 0.26 -0.55 8.37 8.70 1dk7B1 LEU 215 HA -0.01 0.18 0.95 -0.75 4.35 4.72 1dk7B1 LEU 215 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.53 1dk7B1 LEU 215 HB3 -0.02 0.10 -0.13 -0.04 1.64 1.56 1dk7B1 LEU 215 HG -0.03 0.01 -0.29 -0.04 1.64 1.29 1dk7B1 LEU 215 HD13 -0.01 0.06 -0.22 -0.04 0.93 0.72 1dk7B1 LEU 215 HD23 -0.02 -0.08 -0.40 -0.04 0.89 0.36 1dk7B1 GLU 216 H -0.01 0.18 0.14 -0.55 8.60 8.36 1dk7B1 GLU 216 HA -0.03 0.13 0.89 -0.75 4.29 4.53 1dk7B1 GLU 216 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 1dk7B1 GLU 216 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 1dk7B1 GLU 216 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.19 1dk7B1 GLU 216 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1dk7B1 SER 217 H -0.05 0.86 0.36 -0.55 8.46 9.08 1dk7B1 SER 217 HA -0.10 0.26 0.45 -0.75 4.49 4.35 1dk7B1 SER 217 HB2 -0.08 0.07 -0.01 -0.04 3.95 3.88 1dk7B1 SER 217 HB3 -0.13 -0.04 0.20 -0.04 3.93 3.93 1dk7B1 PRO 218 HA -0.09 0.24 0.46 -0.51 4.44 4.54 1dk7B1 PRO 218 HB2 -0.01 0.05 -0.26 -0.04 2.28 2.02 1dk7B1 PRO 218 HB3 -0.02 -0.10 -0.30 -0.04 2.02 1.55 1dk7B1 PRO 218 HG2 -0.04 -0.02 -0.31 -0.04 2.03 1.63 1dk7B1 PRO 218 HG3 -0.03 -0.08 -0.25 -0.04 2.03 1.63 1dk7B1 PRO 218 HD2 -0.06 0.20 -0.28 -0.04 3.68 3.50 1dk7B1 PRO 218 HD3 -0.05 0.05 -0.69 -0.04 3.65 2.92 1dk7B1 PHE 219 H 0.10 0.58 0.30 -0.55 8.34 8.77 1dk7B1 PHE 219 HA -0.00 0.30 0.76 -0.75 4.62 4.92 1dk7B1 PHE 219 HB2 -0.01 0.00 0.11 -0.04 3.15 3.22 1dk7B1 PHE 219 HB3 -0.00 -0.10 -0.00 -0.04 3.06 2.91 1dk7B1 PHE 219 HD2 -0.00 0.11 -0.04 -0.04 7.28 7.31 1dk7B1 PHE 219 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 1dk7B1 PHE 219 HZ -0.00 -0.05 -0.02 -0.04 7.32 7.21 1dk7B1 ILE 220 H 0.18 0.62 0.14 -0.55 8.25 8.64 1dk7B1 ILE 220 HA 0.07 0.25 1.03 -0.75 4.18 4.77 1dk7B1 ILE 220 HB 0.06 -0.09 -0.07 -0.04 1.89 1.75 1dk7B1 ILE 220 HG12 0.04 0.00 -0.36 -0.04 1.49 1.13 1dk7B1 ILE 220 HG13 0.03 0.10 -0.84 -0.04 1.21 0.47 1dk7B1 ILE 220 HG23 0.05 -0.02 -0.32 -0.04 0.93 0.61 1dk7B1 ILE 220 HD13 0.03 -0.01 -0.34 -0.04 0.88 0.52 1dk7B1 LEU 221 H 0.04 0.61 0.25 -0.55 8.37 8.72 1dk7B1 LEU 221 HA 0.02 0.13 0.72 -0.75 4.35 4.46 1dk7B1 LEU 221 HB2 0.01 0.03 -0.01 -0.04 1.64 1.63 1dk7B1 LEU 221 HB3 0.02 -0.00 0.15 -0.04 1.64 1.76 1dk7B1 LEU 221 HG 0.01 -0.06 -0.42 -0.04 1.64 1.13 1dk7B1 LEU 221 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1dk7B1 LEU 221 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 1dk7B1 LEU 222 H 0.01 0.33 0.20 -0.55 8.37 8.36 1dk7B1 LEU 222 HA -0.00 0.26 0.94 -0.75 4.35 4.79 1dk7B1 LEU 222 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 1dk7B1 LEU 222 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.53 1dk7B1 LEU 222 HG 0.02 0.03 -0.35 -0.04 1.64 1.29 1dk7B1 LEU 222 HD13 0.00 0.04 -0.20 -0.04 0.93 0.73 1dk7B1 LEU 222 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 1dk7B1 ALA 223 H -0.01 0.71 0.28 -0.55 8.40 8.84 1dk7B1 ALA 223 HA -0.01 0.23 1.08 -0.75 4.34 4.90 1dk7B1 ALA 223 HB3 0.00 -0.02 -0.09 -0.04 1.41 1.27 1dk7B1 ASP 224 H -0.01 0.91 0.19 -0.55 8.40 8.94 1dk7B1 ASP 224 HA -0.02 0.07 0.64 -0.75 4.63 4.56 1dk7B1 ASP 224 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 1dk7B1 ASP 224 HB3 -0.01 0.06 0.23 -0.04 2.70 2.94 1dk7B1 LYS 225 H -0.00 0.49 -0.03 -0.55 8.42 8.32 1dk7B1 LYS 225 HA 0.01 0.04 0.35 -0.75 4.32 3.96 1dk7B1 LYS 225 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 1dk7B1 LYS 225 HB3 0.00 0.16 -0.18 -0.04 1.79 1.73 1dk7B1 LYS 225 HG2 0.00 -0.05 -0.43 -0.04 1.46 0.94 1dk7B1 LYS 225 HG3 0.01 0.14 -0.54 -0.04 1.46 1.02 1dk7B1 LYS 225 HD2 0.00 -0.03 -0.24 -0.04 1.69 1.37 1dk7B1 LYS 225 HD3 0.00 0.03 -0.39 -0.04 1.68 1.28 1dk7B1 LYS 225 HE2 0.00 -0.09 -0.08 -0.04 2.99 2.78 1dk7B1 LYS 225 HE3 0.01 -0.01 -0.18 -0.04 2.99 2.77 1dk7B1 LYS 226 H 0.01 0.13 0.12 -0.55 8.42 8.13 1dk7B1 LYS 226 HA 0.02 0.18 0.72 -0.75 4.32 4.48 1dk7B1 LYS 226 HB2 0.02 -0.03 0.01 -0.04 1.87 1.83 1dk7B1 LYS 226 HB3 0.02 0.01 -0.15 -0.04 1.79 1.63 1dk7B1 LYS 226 HG2 0.02 0.06 -0.21 -0.04 1.46 1.29 1dk7B1 LYS 226 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 1dk7B1 LYS 226 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1dk7B1 LYS 226 HD3 0.02 -0.00 -0.11 -0.04 1.68 1.55 1dk7B1 LYS 226 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1dk7B1 LYS 226 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 1dk7B1 ILE 227 H 0.03 0.71 0.25 -0.55 8.25 8.68 1dk7B1 ILE 227 HA 0.02 0.09 0.85 -0.75 4.18 4.39 1dk7B1 ILE 227 HB 0.03 0.04 0.21 -0.04 1.89 2.13 1dk7B1 ILE 227 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.29 1dk7B1 ILE 227 HG13 0.02 0.05 -0.31 -0.04 1.21 0.92 1dk7B1 ILE 227 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.71 1dk7B1 ILE 227 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1dk7B1 SER 228 H 0.02 0.03 0.13 -0.55 8.46 8.10 1dk7B1 SER 228 HA 0.03 0.39 0.92 -0.75 4.49 5.07 1dk7B1 SER 228 HB2 0.02 -0.05 -0.07 -0.04 3.95 3.81 1dk7B1 SER 228 HB3 0.02 0.03 -0.23 -0.04 3.93 3.71 1dk7B1 ASN 229 H 0.02 0.04 0.18 -0.55 8.53 8.22 1dk7B1 ASN 229 HA 0.02 0.14 0.78 -0.75 4.76 4.95 1dk7B1 ASN 229 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 1dk7B1 ASN 229 HB3 0.01 0.02 0.15 -0.04 2.79 2.93 1dk7B1 ASN 229 HD21 0.01 0.05 0.08 -0.04 7.03 7.13 1dk7B1 ASN 229 HD22 0.01 0.08 0.15 -0.04 7.74 7.94 1dk7B1 ILE 230 H 0.01 0.19 0.15 -0.55 8.25 8.06 1dk7B1 ILE 230 HA 0.02 0.17 0.47 -0.75 4.18 4.08 1dk7B1 ILE 230 HB 0.02 0.01 -0.03 -0.04 1.89 1.86 1dk7B1 ILE 230 HG12 0.02 0.08 -0.08 -0.04 1.49 1.48 1dk7B1 ILE 230 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.10 1dk7B1 ILE 230 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1dk7B1 ILE 230 HD13 0.03 0.02 -0.07 -0.04 0.88 0.82 1dk7B1 ARG 231 H 0.01 0.06 -0.04 -0.55 8.46 7.93 1dk7B1 ARG 231 HA 0.00 0.14 0.34 -0.75 4.34 4.06 1dk7B1 ARG 231 HB2 0.00 -0.09 0.05 -0.04 1.90 1.83 1dk7B1 ARG 231 HB3 0.00 0.11 -0.00 -0.04 1.80 1.87 1dk7B1 ARG 231 HG2 0.00 0.09 0.05 -0.04 1.67 1.77 1dk7B1 ARG 231 HG3 0.01 -0.12 0.09 -0.04 1.67 1.60 1dk7B1 ARG 231 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1dk7B1 ARG 231 HD3 0.00 0.07 0.00 -0.04 3.22 3.25 1dk7B1 GLU 232 H 0.01 0.01 -0.31 -0.55 8.60 7.76 1dk7B1 GLU 232 HA 0.00 0.08 0.36 -0.75 4.29 3.98 1dk7B1 GLU 232 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1dk7B1 GLU 232 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 1dk7B1 GLU 232 HG2 0.00 0.07 -0.20 -0.04 2.34 2.17 1dk7B1 GLU 232 HG3 0.00 -0.10 0.05 -0.04 2.34 2.25 1dk7B1 MET 233 H 0.01 0.19 -0.47 -0.55 8.47 7.66 1dk7B1 MET 233 HA 0.00 0.11 0.53 -0.75 4.52 4.41 1dk7B1 MET 233 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 1dk7B1 MET 233 HB3 0.01 -0.01 -0.07 -0.04 2.03 1.92 1dk7B1 MET 233 HG2 0.02 -0.06 -0.10 -0.04 2.63 2.44 1dk7B1 MET 233 HG3 0.02 -0.01 -0.10 -0.04 2.56 2.43 1dk7B1 MET 233 HE3 0.01 0.00 -0.10 -0.04 2.10 1.98 1dk7B1 LEU 234 H 0.00 0.37 -0.14 -0.55 8.37 8.05 1dk7B1 LEU 234 HA 0.00 -0.04 0.29 -0.75 4.35 3.85 1dk7B1 LEU 234 HB2 -0.00 0.24 0.18 -0.04 1.64 2.02 1dk7B1 LEU 234 HB3 -0.00 0.01 -0.07 -0.04 1.64 1.54 1dk7B1 LEU 234 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 1dk7B1 LEU 234 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1dk7B1 LEU 234 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.72 1dk7B1 PRO 235 HA -0.02 0.02 0.43 -0.51 4.44 4.35 1dk7B1 PRO 235 HB2 -0.02 0.08 0.03 -0.04 2.28 2.33 1dk7B1 PRO 235 HB3 -0.02 0.06 0.07 -0.04 2.02 2.10 1dk7B1 PRO 235 HG2 -0.01 0.14 0.17 -0.04 2.03 2.29 1dk7B1 PRO 235 HG3 -0.01 -0.04 0.07 -0.04 2.03 2.01 1dk7B1 PRO 235 HD2 -0.01 0.23 -0.30 -0.04 3.68 3.55 1dk7B1 PRO 235 HD3 -0.01 0.13 0.05 -0.04 3.65 3.79 1dk7B1 VAL 236 H -0.02 0.25 -0.24 -0.55 8.24 7.68 1dk7B1 VAL 236 HA -0.06 0.07 0.37 -0.75 4.13 3.75 1dk7B1 VAL 236 HB -0.02 0.07 0.10 -0.04 2.12 2.24 1dk7B1 VAL 236 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1dk7B1 VAL 236 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.84 1dk7B1 LEU 237 H -0.01 0.52 -0.07 -0.55 8.37 8.26 1dk7B1 LEU 237 HA -0.01 0.02 0.29 -0.75 4.35 3.90 1dk7B1 LEU 237 HB2 0.00 0.04 0.03 -0.04 1.64 1.66 1dk7B1 LEU 237 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.52 1dk7B1 LEU 237 HG 0.01 0.08 -0.13 -0.04 1.64 1.55 1dk7B1 LEU 237 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.72 1dk7B1 LEU 237 HD23 0.02 0.00 -0.12 -0.04 0.89 0.74 1dk7B1 GLU 238 H -0.02 0.79 -0.16 -0.55 8.60 8.67 1dk7B1 GLU 238 HA -0.01 0.01 0.40 -0.75 4.29 3.93 1dk7B1 GLU 238 HB2 -0.02 0.12 0.12 -0.04 2.09 2.26 1dk7B1 GLU 238 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.89 1dk7B1 GLU 238 HG2 -0.01 0.11 0.02 -0.04 2.34 2.43 1dk7B1 GLU 238 HG3 -0.01 -0.07 -0.08 -0.04 2.34 2.14 1dk7B1 ALA 239 H -0.05 0.49 -0.19 -0.55 8.40 8.10 1dk7B1 ALA 239 HA -0.07 -0.00 0.44 -0.75 4.34 3.96 1dk7B1 ALA 239 HB3 -0.13 0.02 0.11 -0.04 1.41 1.37 1dk7B1 VAL 240 H -0.08 0.56 -0.07 -0.55 8.24 8.10 1dk7B1 VAL 240 HA -0.10 0.05 0.45 -0.75 4.13 3.78 1dk7B1 VAL 240 HB 0.12 0.22 -0.02 -0.04 2.12 2.39 1dk7B1 VAL 240 HG13 -0.11 0.02 -0.05 -0.04 0.97 0.79 1dk7B1 VAL 240 HG23 0.01 0.00 -0.06 -0.04 0.95 0.87 1dk7B1 ALA 241 H -0.00 0.56 -0.13 -0.55 8.40 8.28 1dk7B1 ALA 241 HA 0.03 0.05 0.43 -0.75 4.34 4.10 1dk7B1 ALA 241 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1dk7B1 LYS 242 H -0.01 0.51 -0.20 -0.55 8.42 8.16 1dk7B1 LYS 242 HA 0.01 0.01 0.45 -0.75 4.32 4.03 1dk7B1 LYS 242 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 1dk7B1 LYS 242 HB3 -0.02 0.10 0.15 -0.04 1.79 1.98 1dk7B1 LYS 242 HG2 0.01 0.03 -0.05 -0.04 1.46 1.40 1dk7B1 LYS 242 HG3 0.00 -0.06 0.06 -0.04 1.46 1.41 1dk7B1 LYS 242 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.58 1dk7B1 LYS 242 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1dk7B1 LYS 242 HE2 0.00 0.03 -0.03 -0.04 2.99 2.96 1dk7B1 LYS 242 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1dk7B1 ALA 243 H 0.01 0.40 -0.18 -0.55 8.40 8.08 1dk7B1 ALA 243 HA 0.07 0.00 0.54 -0.75 4.34 4.20 1dk7B1 ALA 243 HB3 0.18 -0.02 0.13 -0.04 1.41 1.66 1dk7B1 GLY 244 H 0.06 0.24 -0.53 -0.55 8.43 7.66 1dk7B1 GLY 244 HA2 0.04 0.03 0.31 -0.51 4.01 3.89 1dk7B1 GLY 244 HA3 0.04 -0.02 0.41 -0.51 4.01 3.94 1dk7B1 LYS 245 H 0.15 0.28 -0.05 -0.55 8.42 8.25 1dk7B1 LYS 245 HA 0.04 0.21 0.99 -0.75 4.32 4.80 1dk7B1 LYS 245 HB2 0.30 -0.14 0.03 -0.04 1.87 2.02 1dk7B1 LYS 245 HB3 -0.07 0.21 0.14 -0.04 1.79 2.02 1dk7B1 LYS 245 HG2 0.10 0.07 -0.34 -0.04 1.46 1.26 1dk7B1 LYS 245 HG3 -0.13 -0.06 -0.02 -0.04 1.46 1.20 1dk7B1 LYS 245 HD2 -0.09 0.20 0.10 -0.04 1.69 1.86 1dk7B1 LYS 245 HD3 -0.01 0.08 0.01 -0.04 1.68 1.72 1dk7B1 LYS 245 HE2 0.00 0.03 -0.01 -0.04 2.99 2.96 1dk7B1 LYS 245 HE3 -0.07 -0.06 0.02 -0.04 2.99 2.84 1dk7B1 PRO 246 HA 0.04 0.16 0.54 -0.51 4.44 4.67 1dk7B1 PRO 246 HB2 -0.00 -0.08 -0.10 -0.04 2.28 2.06 1dk7B1 PRO 246 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1dk7B1 PRO 246 HG2 -0.01 -0.04 0.10 -0.04 2.03 2.04 1dk7B1 PRO 246 HG3 0.01 -0.00 0.11 -0.04 2.03 2.10 1dk7B1 PRO 246 HD2 -0.03 0.25 0.02 -0.04 3.68 3.88 1dk7B1 PRO 246 HD3 -0.00 0.16 0.27 -0.04 3.65 4.04 1dk7B1 LEU 247 H 0.01 0.56 0.37 -0.55 8.37 8.76 1dk7B1 LEU 247 HA 0.09 0.26 0.99 -0.75 4.35 4.93 1dk7B1 LEU 247 HB2 0.08 0.08 -0.16 -0.04 1.64 1.60 1dk7B1 LEU 247 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1dk7B1 LEU 247 HG 0.01 -0.04 -0.56 -0.04 1.64 1.00 1dk7B1 LEU 247 HD13 0.06 0.03 -0.19 -0.04 0.93 0.79 1dk7B1 LEU 247 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.63 1dk7B1 LEU 248 H 0.04 0.76 0.28 -0.55 8.37 8.90 1dk7B1 LEU 248 HA -0.06 0.16 0.93 -0.75 4.35 4.63 1dk7B1 LEU 248 HB2 -0.01 -0.01 -0.11 -0.04 1.64 1.47 1dk7B1 LEU 248 HB3 0.02 0.08 0.03 -0.04 1.64 1.74 1dk7B1 LEU 248 HG 0.05 -0.05 -0.61 -0.04 1.64 0.98 1dk7B1 LEU 248 HD13 -0.00 0.00 -0.24 -0.04 0.93 0.65 1dk7B1 LEU 248 HD23 0.07 -0.00 -0.24 -0.04 0.89 0.67 1dk7B1 ILE 249 H -0.05 0.64 0.32 -0.55 8.25 8.61 1dk7B1 ILE 249 HA 0.01 0.21 1.07 -0.75 4.18 4.73 1dk7B1 ILE 249 HB -0.01 -0.07 0.18 -0.04 1.89 1.94 1dk7B1 ILE 249 HG12 0.00 0.02 -0.14 -0.04 1.49 1.33 1dk7B1 ILE 249 HG13 -0.02 0.05 -0.28 -0.04 1.21 0.92 1dk7B1 ILE 249 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 1dk7B1 ILE 249 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.69 1dk7B1 ILE 250 H 0.03 0.77 0.20 -0.55 8.25 8.69 1dk7B1 ILE 250 HA 0.07 0.33 0.79 -0.75 4.18 4.62 1dk7B1 ILE 250 HB 0.01 -0.02 0.14 -0.04 1.89 1.99 1dk7B1 ILE 250 HG12 0.23 0.05 -0.28 -0.04 1.49 1.44 1dk7B1 ILE 250 HG13 0.09 -0.04 -0.44 -0.04 1.21 0.78 1dk7B1 ILE 250 HG23 -0.10 0.00 -0.23 -0.04 0.93 0.57 1dk7B1 ILE 250 HD13 0.15 -0.00 -0.20 -0.04 0.88 0.79 1dk7B1 ALA 251 H 0.03 0.52 0.13 -0.55 8.40 8.53 1dk7B1 ALA 251 HA -0.00 0.39 1.05 -0.75 4.34 5.02 1dk7B1 ALA 251 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 1dk7B1 GLU 252 H 0.00 0.30 0.31 -0.55 8.60 8.67 1dk7B1 GLU 252 HA 0.01 0.06 0.35 -0.75 4.29 3.96 1dk7B1 GLU 252 HB2 0.01 -0.05 -0.02 -0.04 2.09 1.99 1dk7B1 GLU 252 HB3 0.02 -0.07 -0.44 -0.04 1.99 1.45 1dk7B1 GLU 252 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 1dk7B1 GLU 252 HG3 0.02 0.04 0.00 -0.04 2.34 2.36 1dk7B1 ASP 253 H 0.03 0.29 -0.24 -0.55 8.40 7.93 1dk7B1 ASP 253 HA 0.05 0.16 0.23 -0.75 4.63 4.32 1dk7B1 ASP 253 HB2 0.03 0.20 -0.21 -0.04 2.71 2.69 1dk7B1 ASP 253 HB3 0.03 -0.16 -0.17 -0.04 2.70 2.37 1dk7B1 VAL 254 H 0.06 0.36 0.03 -0.55 8.24 8.13 1dk7B1 VAL 254 HA 0.05 0.21 0.86 -0.75 4.13 4.49 1dk7B1 VAL 254 HB 0.11 0.01 0.05 -0.04 2.12 2.24 1dk7B1 VAL 254 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.82 1dk7B1 VAL 254 HG23 0.05 0.01 -0.24 -0.04 0.95 0.73 1dk7B1 GLU 255 H 0.04 0.66 0.27 -0.55 8.60 9.03 1dk7B1 GLU 255 HA 0.05 0.24 0.82 -0.75 4.29 4.65 1dk7B1 GLU 255 HB2 0.03 -0.09 0.17 -0.04 2.09 2.16 1dk7B1 GLU 255 HB3 0.04 0.08 -0.18 -0.04 1.99 1.88 1dk7B1 GLU 255 HG2 0.03 0.00 -0.19 -0.04 2.34 2.15 1dk7B1 GLU 255 HG3 0.03 -0.05 -0.22 -0.04 2.34 2.06 1dk7B1 GLY 256 H 0.03 0.19 0.15 -0.55 8.43 8.25 1dk7B1 GLY 256 HA2 0.02 0.11 0.36 -0.51 4.01 3.99 1dk7B1 GLY 256 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 1dk7B1 GLU 257 H 0.02 0.14 0.24 -0.55 8.60 8.46 1dk7B1 GLU 257 HA 0.02 0.06 0.41 -0.75 4.29 4.02 1dk7B1 GLU 257 HB2 0.01 0.02 0.19 -0.04 2.09 2.27 1dk7B1 GLU 257 HB3 0.02 0.04 0.28 -0.04 1.99 2.29 1dk7B1 GLU 257 HG2 0.02 0.00 -0.26 -0.04 2.34 2.06 1dk7B1 GLU 257 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1dk7B1 ALA 258 H 0.03 0.65 -0.02 -0.55 8.40 8.51 1dk7B1 ALA 258 HA 0.04 -0.02 0.19 -0.75 4.34 3.79 1dk7B1 ALA 258 HB3 0.04 0.03 -0.35 -0.04 1.41 1.09 1dk7B1 LEU 259 H 0.06 0.38 -0.51 -0.55 8.37 7.75 1dk7B1 LEU 259 HA 0.14 0.04 0.24 -0.75 4.35 4.02 1dk7B1 LEU 259 HB2 0.08 0.04 -0.35 -0.04 1.64 1.37 1dk7B1 LEU 259 HB3 0.05 0.01 -0.13 -0.04 1.64 1.54 1dk7B1 LEU 259 HG 0.03 -0.03 -0.32 -0.04 1.64 1.29 1dk7B1 LEU 259 HD13 0.21 0.00 -0.10 -0.04 0.93 1.00 1dk7B1 LEU 259 HD23 0.05 0.06 0.01 -0.04 0.89 0.97 1dk7B1 ALA 260 H 0.04 0.52 -0.16 -0.55 8.40 8.25 1dk7B1 ALA 260 HA 0.01 0.02 0.33 -0.75 4.34 3.94 1dk7B1 ALA 260 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 1dk7B1 THR 261 H 0.04 0.64 -0.27 -0.55 8.28 8.14 1dk7B1 THR 261 HA 0.03 0.01 0.43 -0.75 4.39 4.11 1dk7B1 THR 261 HB 0.04 0.10 0.09 -0.04 4.32 4.51 1dk7B1 THR 261 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1dk7B1 LEU 262 H 0.10 0.55 -0.09 -0.55 8.37 8.38 1dk7B1 LEU 262 HA 0.12 0.03 0.35 -0.75 4.35 4.10 1dk7B1 LEU 262 HB2 0.24 0.10 0.10 -0.04 1.64 2.04 1dk7B1 LEU 262 HB3 0.34 -0.01 -0.13 -0.04 1.64 1.79 1dk7B1 LEU 262 HG 0.07 0.01 -0.11 -0.04 1.64 1.57 1dk7B1 LEU 262 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 1dk7B1 LEU 262 HD23 0.10 0.02 -0.19 -0.04 0.89 0.77 1dk7B1 VAL 263 H 0.09 0.52 -0.25 -0.55 8.24 8.05 1dk7B1 VAL 263 HA -0.04 0.09 0.37 -0.75 4.13 3.79 1dk7B1 VAL 263 HB -0.05 0.05 0.10 -0.04 2.12 2.17 1dk7B1 VAL 263 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.66 1dk7B1 VAL 263 HG23 -0.42 0.03 -0.07 -0.04 0.95 0.44 1dk7B1 VAL 264 H 0.01 0.59 -0.03 -0.55 8.24 8.26 1dk7B1 VAL 264 HA -0.04 0.03 0.42 -0.75 4.13 3.78 1dk7B1 VAL 264 HB 0.00 0.05 0.15 -0.04 2.12 2.28 1dk7B1 VAL 264 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1dk7B1 VAL 264 HG23 -0.03 0.05 0.08 -0.04 0.95 1.01 1dk7B1 ASN 265 H 0.04 0.63 -0.13 -0.55 8.53 8.52 1dk7B1 ASN 265 HA 0.02 -0.01 0.43 -0.75 4.76 4.45 1dk7B1 ASN 265 HB2 0.06 0.15 0.11 -0.04 2.88 3.16 1dk7B1 ASN 265 HB3 0.04 -0.11 0.04 -0.04 2.79 2.71 1dk7B1 ASN 265 HD21 0.02 -0.08 -0.06 -0.04 7.03 6.87 1dk7B1 ASN 265 HD22 0.03 -0.00 -0.10 -0.04 7.74 7.63 1dk7B1 THR 266 H 0.09 0.40 -0.31 -0.55 8.28 7.92 1dk7B1 THR 266 HA 0.08 0.06 0.49 -0.75 4.39 4.27 1dk7B1 THR 266 HB 0.17 0.10 0.24 -0.04 4.32 4.79 1dk7B1 THR 266 HG23 0.16 -0.01 0.01 -0.04 1.22 1.34 1dk7B1 MET 267 H 0.02 0.52 -0.01 -0.55 8.47 8.45 1dk7B1 MET 267 HA -0.01 0.08 0.43 -0.75 4.52 4.26 1dk7B1 MET 267 HB2 -0.06 0.04 0.16 -0.04 2.15 2.25 1dk7B1 MET 267 HB3 -0.08 -0.08 0.08 -0.04 2.03 1.90 1dk7B1 MET 267 HG2 -0.08 0.04 0.08 -0.04 2.63 2.64 1dk7B1 MET 267 HG3 -0.06 0.28 0.10 -0.04 2.56 2.84 1dk7B1 MET 267 HE3 -0.42 -0.01 0.01 -0.04 2.10 1.65 1dk7B1 ARG 268 H 0.01 0.27 -0.44 -0.55 8.46 7.74 1dk7B1 ARG 268 HA -0.01 0.09 0.70 -0.75 4.34 4.37 1dk7B1 ARG 268 HB2 0.00 -0.02 0.12 -0.04 1.90 1.96 1dk7B1 ARG 268 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 1dk7B1 ARG 268 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.58 1dk7B1 ARG 268 HG3 -0.02 0.08 -0.04 -0.04 1.67 1.65 1dk7B1 ARG 268 HD2 -0.00 -0.04 -0.18 -0.04 3.22 2.96 1dk7B1 ARG 268 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1dk7B1 GLY 269 H 0.02 0.31 -0.24 -0.55 8.43 7.97 1dk7B1 GLY 269 HA2 0.02 0.05 0.26 -0.51 4.01 3.84 1dk7B1 GLY 269 HA3 0.01 0.08 0.57 -0.51 4.01 4.16 1dk7B1 ILE 270 H 0.02 0.34 0.03 -0.55 8.25 8.09 1dk7B1 ILE 270 HA 0.01 0.09 0.47 -0.75 4.18 4.00 1dk7B1 ILE 270 HB 0.02 -0.07 0.12 -0.04 1.89 1.92 1dk7B1 ILE 270 HG12 0.01 0.02 -0.04 -0.04 1.49 1.43 1dk7B1 ILE 270 HG13 0.01 0.02 -0.11 -0.04 1.21 1.10 1dk7B1 ILE 270 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 1dk7B1 ILE 270 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1dk7B1 VAL 271 H 0.04 0.25 -0.17 -0.55 8.24 7.80 1dk7B1 VAL 271 HA 0.03 0.18 0.52 -0.75 4.13 4.10 1dk7B1 VAL 271 HB 0.03 0.02 -0.17 -0.04 2.12 1.96 1dk7B1 VAL 271 HG13 0.02 0.02 -0.20 -0.04 0.97 0.78 1dk7B1 VAL 271 HG23 0.04 -0.05 -0.13 -0.04 0.95 0.77 1dk7B1 LYS 272 H 0.03 0.23 -0.02 -0.55 8.42 8.11 1dk7B1 LYS 272 HA 0.04 0.11 0.60 -0.75 4.32 4.31 1dk7B1 VAL 273 H 0.04 0.29 0.30 -0.55 8.24 8.32 1dk7B1 VAL 273 HA -0.06 0.30 1.06 -0.75 4.13 4.67 1dk7B1 VAL 273 HB -0.00 -0.02 -0.22 -0.04 2.12 1.83 1dk7B1 VAL 273 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 1dk7B1 VAL 273 HG23 -0.11 -0.00 -0.06 -0.04 0.95 0.74 1dk7B1 ALA 274 H -0.26 0.60 0.38 -0.55 8.40 8.58 1dk7B1 ALA 274 HA -1.65 0.07 0.64 -0.75 4.34 2.64 1dk7B1 ALA 274 HB3 -0.20 0.02 -0.07 -0.04 1.41 1.12 1dk7B1 ALA 275 H -0.71 0.16 0.18 -0.55 8.40 7.49 1dk7B1 ALA 275 HA -0.07 0.27 1.02 -0.75 4.34 4.81 1dk7B1 ALA 275 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.42 1dk7B1 VAL 276 H 0.06 0.80 0.34 -0.55 8.24 8.89 1dk7B1 VAL 276 HA 0.12 0.16 0.70 -0.75 4.13 4.36 1dk7B1 VAL 276 HB 0.14 0.13 -0.21 -0.04 2.12 2.14 1dk7B1 VAL 276 HG13 0.05 -0.03 -0.50 -0.04 0.97 0.45 1dk7B1 VAL 276 HG23 0.25 0.04 -0.29 -0.04 0.95 0.90 1dk7B1 LYS 277 H 0.11 0.18 0.06 -0.55 8.42 8.21 1dk7B1 LYS 277 HA 0.06 0.22 0.52 -0.75 4.32 4.37 1dk7B1 LYS 277 HB2 0.08 -0.06 0.06 -0.04 1.87 1.91 1dk7B1 LYS 277 HB3 0.05 0.17 0.01 -0.04 1.79 1.98 1dk7B1 LYS 277 HG2 0.05 0.02 0.05 -0.04 1.46 1.54 1dk7B1 LYS 277 HG3 0.07 -0.07 0.04 -0.04 1.46 1.45 1dk7B1 LYS 277 HD2 0.05 -0.02 0.05 -0.04 1.69 1.73 1dk7B1 LYS 277 HD3 0.05 0.07 0.06 -0.04 1.68 1.82 1dk7B1 LYS 277 HE2 0.04 -0.01 0.09 -0.04 2.99 3.07 1dk7B1 LYS 277 HE3 0.04 -0.03 0.05 -0.04 2.99 3.01 1dk7B1 ALA 278 H 0.00 0.36 -0.05 -0.55 8.40 8.17 1dk7B1 ALA 278 HA -0.21 0.07 0.29 -0.75 4.34 3.73 1dk7B1 ALA 278 HB3 -0.09 -0.02 -0.18 -0.04 1.41 1.08 1dk7B1 PRO 279 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1dk7B1 PRO 279 HB2 -0.09 -0.01 -0.09 -0.04 2.28 2.05 1dk7B1 PRO 279 HB3 0.04 -0.04 0.04 -0.04 2.02 2.01 1dk7B1 PRO 279 HG2 -0.46 0.02 -0.03 -0.04 2.03 1.52 1dk7B1 PRO 279 HG3 -1.50 0.07 0.00 -0.04 2.03 0.56 1dk7B1 PRO 279 HD2 -0.32 0.06 0.03 -0.04 3.68 3.41 1dk7B1 PRO 279 HD3 -0.72 0.13 0.11 -0.04 3.65 3.14 1dk7B1 GLY 280 H 0.04 0.11 0.11 -0.55 8.43 8.15 1dk7B1 GLY 280 HA2 0.10 0.01 0.30 -0.51 4.01 3.91 1dk7B1 GLY 280 HA3 -0.03 -0.00 0.39 -0.51 4.01 3.86 1dk7B1 PHE 281 H -0.23 0.16 0.22 -0.55 8.34 7.93 1dk7B1 PHE 281 HA -0.01 0.22 0.56 -0.75 4.62 4.63 1dk7B1 PHE 281 HB2 -0.00 -0.02 0.14 -0.04 3.15 3.23 1dk7B1 PHE 281 HB3 -0.00 0.14 -0.23 -0.04 3.06 2.92 1dk7B1 PHE 281 HD2 -0.00 -0.01 -0.10 -0.04 7.28 7.12 1dk7B1 PHE 281 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.34 1dk7B1 PHE 281 HZ -0.00 0.04 -0.01 -0.04 7.32 7.30 1dk7B1 GLY 282 H 0.22 0.19 0.13 -0.55 8.43 8.43 1dk7B1 GLY 282 HA2 0.04 0.10 0.36 -0.51 4.01 4.01 1dk7B1 GLY 282 HA3 0.00 0.01 0.41 -0.51 4.01 3.92 1dk7B1 ASP 283 H -0.16 0.15 0.23 -0.55 8.40 8.07 1dk7B1 ASP 283 HA -0.09 0.08 0.50 -0.75 4.63 4.37 1dk7B1 ASP 283 HB2 -0.12 -0.00 0.18 -0.04 2.71 2.73 1dk7B1 ASP 283 HB3 -0.09 0.06 0.02 -0.04 2.70 2.64 1dk7B1 ARG 284 H -0.39 0.19 0.04 -0.55 8.46 7.74 1dk7B1 ARG 284 HA -0.15 0.07 0.46 -0.75 4.34 3.97 1dk7B1 ARG 284 HB2 -0.30 0.00 0.13 -0.04 1.90 1.70 1dk7B1 ARG 284 HB3 -0.43 -0.03 0.21 -0.04 1.80 1.51 1dk7B1 ARG 284 HG2 -0.12 0.01 -0.18 -0.04 1.67 1.35 1dk7B1 ARG 284 HG3 -0.11 0.00 0.01 -0.04 1.67 1.53 1dk7B1 ARG 284 HD2 -0.09 0.01 0.02 -0.04 3.22 3.12 1dk7B1 ARG 284 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1dk7B1 ARG 285 H -0.20 0.44 -0.30 -0.55 8.46 7.85 1dk7B1 ARG 285 HA -0.10 0.34 0.32 -0.75 4.34 4.15 1dk7B1 ARG 285 HB2 -0.05 -0.14 -0.35 -0.04 1.90 1.32 1dk7B1 ARG 285 HB3 -0.06 0.05 -0.19 -0.04 1.80 1.56 1dk7B1 ARG 285 HG2 -0.08 -0.01 -0.21 -0.04 1.67 1.33 1dk7B1 ARG 285 HG3 -0.02 0.16 -0.41 -0.04 1.67 1.36 1dk7B1 ARG 285 HD2 -0.04 -0.03 -0.32 -0.04 3.22 2.79 1dk7B1 ARG 285 HD3 -0.03 -0.04 -0.17 -0.04 3.22 2.94 1dk7B1 LYS 286 H -0.09 0.29 -0.26 -0.55 8.42 7.80 1dk7B1 LYS 286 HA -0.05 0.04 0.41 -0.75 4.32 3.96 1dk7B1 ALA 287 H -0.08 0.52 -0.15 -0.55 8.40 8.15 1dk7B1 ALA 287 HA -0.05 0.04 0.45 -0.75 4.34 4.03 1dk7B1 ALA 287 HB3 -0.06 0.02 0.12 -0.04 1.41 1.44 1dk7B1 MET 288 H -0.09 0.59 -0.13 -0.55 8.47 8.29 1dk7B1 MET 288 HA -0.06 0.04 0.54 -0.75 4.52 4.28 1dk7B1 MET 288 HB2 -0.13 0.15 0.05 -0.04 2.15 2.18 1dk7B1 MET 288 HB3 -0.13 -0.04 0.01 -0.04 2.03 1.83 1dk7B1 MET 288 HG2 -0.06 -0.05 -0.03 -0.04 2.63 2.45 1dk7B1 MET 288 HG3 -0.09 0.23 0.02 -0.04 2.56 2.68 1dk7B1 MET 288 HE3 -0.07 -0.00 -0.26 -0.04 2.10 1.72 1dk7B1 LEU 289 H -0.09 0.50 -0.21 -0.55 8.37 8.02 1dk7B1 LEU 289 HA -0.11 0.03 0.39 -0.75 4.35 3.91 1dk7B1 LEU 289 HB2 -0.06 0.14 0.13 -0.04 1.64 1.80 1dk7B1 LEU 289 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.41 1dk7B1 LEU 289 HG -0.10 0.17 -0.01 -0.04 1.64 1.66 1dk7B1 LEU 289 HD13 -0.05 -0.04 -0.21 -0.04 0.93 0.60 1dk7B1 LEU 289 HD23 -0.09 -0.03 -0.09 -0.04 0.89 0.63 1dk7B1 GLN 290 H -0.05 0.35 -0.43 -0.55 8.47 7.79 1dk7B1 GLN 290 HA -0.02 0.03 0.41 -0.75 4.36 4.02 1dk7B1 GLN 290 HB2 -0.03 0.03 0.11 -0.04 2.15 2.22 1dk7B1 GLN 290 HB3 -0.03 0.20 0.11 -0.04 2.02 2.26 1dk7B1 GLN 290 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.32 1dk7B1 GLN 290 HG3 -0.02 -0.00 -0.09 -0.04 2.39 2.24 1dk7B1 GLN 290 HE21 -0.01 0.06 0.02 -0.04 6.97 7.00 1dk7B1 GLN 290 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 1dk7B1 ASP 291 H -0.04 0.26 -0.22 -0.55 8.40 7.84 1dk7B1 ASP 291 HA -0.02 0.05 0.47 -0.75 4.63 4.38 1dk7B1 ASP 291 HB2 -0.04 0.09 0.21 -0.04 2.71 2.94 1dk7B1 ASP 291 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 1dk7B1 ILE 292 H -0.04 0.64 -0.09 -0.55 8.25 8.21 1dk7B1 ILE 292 HA 0.01 0.00 0.35 -0.75 4.18 3.80 1dk7B1 ILE 292 HB -0.04 0.11 0.08 -0.04 1.89 1.99 1dk7B1 ILE 292 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.35 1dk7B1 ILE 292 HG13 -0.09 0.23 0.08 -0.04 1.21 1.38 1dk7B1 ILE 292 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1dk7B1 ILE 292 HD13 -0.32 -0.03 -0.11 -0.04 0.88 0.39 1dk7B1 ALA 293 H -0.02 0.57 -0.25 -0.55 8.40 8.15 1dk7B1 ALA 293 HA 0.01 -0.07 0.26 -0.75 4.34 3.78 1dk7B1 ALA 293 HB3 -0.01 0.08 -0.04 -0.04 1.41 1.40 1dk7B1 THR 294 H -0.01 0.52 -0.27 -0.55 8.28 7.98 1dk7B1 THR 294 HA 0.00 0.04 0.44 -0.75 4.39 4.11 1dk7B1 THR 294 HB -0.00 0.08 0.19 -0.04 4.32 4.55 1dk7B1 THR 294 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 1dk7B1 LEU 295 H 0.00 0.56 -0.06 -0.55 8.37 8.33 1dk7B1 LEU 295 HA 0.01 -0.00 0.41 -0.75 4.35 4.01 1dk7B1 LEU 295 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 1dk7B1 LEU 295 HB3 0.02 0.08 0.19 -0.04 1.64 1.89 1dk7B1 LEU 295 HG 0.01 0.06 -0.17 -0.04 1.64 1.50 1dk7B1 LEU 295 HD13 0.01 -0.03 0.08 -0.04 0.93 0.94 1dk7B1 LEU 295 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 1dk7B1 THR 296 H 0.01 0.45 -0.21 -0.55 8.28 7.98 1dk7B1 THR 296 HA 0.01 0.26 0.84 -0.75 4.39 4.74 1dk7B1 THR 296 HB 0.03 -0.18 0.12 -0.04 4.32 4.25 1dk7B1 THR 296 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.05 1dk7B1 GLY 297 H 0.01 0.31 -0.21 -0.55 8.43 7.99 1dk7B1 GLY 297 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1dk7B1 GLY 297 HA3 0.02 -0.01 0.48 -0.51 4.01 3.99 1dk7B1 GLY 298 H 0.02 0.18 -0.02 -0.55 8.43 8.06 1dk7B1 GLY 298 HA2 0.03 0.32 0.41 -0.51 4.01 4.26 1dk7B1 GLY 298 HA3 0.03 -0.10 0.19 -0.51 4.01 3.61 1dk7B1 THR 299 H 0.01 0.82 0.39 -0.55 8.28 8.95 1dk7B1 THR 299 HA -0.00 0.13 0.92 -0.75 4.39 4.68 1dk7B1 THR 299 HB -0.00 -0.06 0.11 -0.04 4.32 4.33 1dk7B1 THR 299 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.07 1dk7B1 VAL 300 H -0.01 0.12 0.09 -0.55 8.24 7.90 1dk7B1 VAL 300 HA -0.01 0.19 0.65 -0.75 4.13 4.20 1dk7B1 VAL 300 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 1dk7B1 VAL 300 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 1dk7B1 VAL 300 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.68 1dk7B1 ILE 301 H -0.01 0.83 0.50 -0.55 8.25 9.02 1dk7B1 ILE 301 HA -0.01 0.15 0.55 -0.75 4.18 4.12 1dk7B1 ILE 301 HB -0.00 -0.03 0.19 -0.04 1.89 2.00 1dk7B1 ILE 301 HG12 -0.01 0.18 0.07 -0.04 1.49 1.69 1dk7B1 ILE 301 HG13 -0.01 -0.09 -0.02 -0.04 1.21 1.05 1dk7B1 ILE 301 HG23 -0.00 0.02 -0.14 -0.04 0.93 0.77 1dk7B1 ILE 301 HD13 -0.01 -0.00 -0.23 -0.04 0.88 0.60 1dk7B1 SER 302 H -0.01 0.75 0.29 -0.55 8.46 8.95 1dk7B1 SER 302 HA -0.00 0.14 0.54 -0.75 4.49 4.41 1dk7B1 SER 302 HB2 -0.01 -0.04 0.20 -0.04 3.95 4.06 1dk7B1 SER 302 HB3 -0.01 0.15 -0.26 -0.04 3.93 3.77 1dk7B1 GLU 303 H -0.00 0.21 0.16 -0.55 8.60 8.42 1dk7B1 GLU 303 HA 0.00 0.08 0.56 -0.75 4.29 4.17 1dk7B1 GLU 303 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1dk7B1 GLU 303 HB3 0.00 0.00 0.11 -0.04 1.99 2.06 1dk7B1 GLU 303 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1dk7B1 GLU 303 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 1dk7B1 GLU 304 H -0.00 0.01 -0.25 -0.55 8.60 7.81 1dk7B1 GLU 304 HA -0.00 0.06 0.46 -0.75 4.29 4.06 1dk7B1 GLU 304 HB2 -0.00 0.02 -0.05 -0.04 2.09 2.01 1dk7B1 GLU 304 HB3 -0.00 0.11 -0.02 -0.04 1.99 2.04 1dk7B1 GLU 304 HG2 -0.00 -0.11 0.02 -0.04 2.34 2.21 1dk7B1 GLU 304 HG3 -0.00 0.07 -0.00 -0.04 2.34 2.36 1dk7B1 ILE 305 H -0.00 0.11 0.15 -0.55 8.25 7.96 1dk7B1 ILE 305 HA -0.00 -0.01 0.42 -0.75 4.18 3.84 1dk7B1 ILE 305 HB -0.00 0.02 0.12 -0.04 1.89 1.99 1dk7B1 ILE 305 HG12 -0.00 0.01 0.07 -0.04 1.49 1.52 1dk7B1 ILE 305 HG13 -0.00 -0.02 0.13 -0.04 1.21 1.28 1dk7B1 ILE 305 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 1dk7B1 ILE 305 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1dk7B1 GLY 306 H -0.00 0.08 0.19 -0.55 8.43 8.14 1dk7B1 GLY 306 HA2 -0.00 0.03 0.35 -0.51 4.01 3.87 1dk7B1 GLY 306 HA3 -0.00 0.20 0.67 -0.51 4.01 4.36 1dk7B1 MET 307 H -0.00 0.29 -0.18 -0.55 8.47 8.02 1dk7B1 MET 307 HA -0.01 0.22 0.66 -0.75 4.52 4.65 1dk7B1 MET 307 HB2 -0.01 -0.01 -0.07 -0.04 2.15 2.03 1dk7B1 MET 307 HB3 -0.01 -0.00 0.20 -0.04 2.03 2.18 1dk7B1 MET 307 HG2 -0.01 -0.04 -0.61 -0.04 2.63 1.93 1dk7B1 MET 307 HG3 -0.01 -0.06 -0.13 -0.04 2.56 2.32 1dk7B1 MET 307 HE3 -0.01 -0.03 0.01 -0.04 2.10 2.03 1dk7B1 GLU 308 H -0.00 -0.04 0.00 -0.55 8.60 8.01 1dk7B1 GLU 308 HA -0.00 0.26 0.48 -0.75 4.29 4.27 1dk7B1 GLU 308 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.05 1dk7B1 GLU 308 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.92 1dk7B1 GLU 308 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 1dk7B1 GLU 308 HG3 -0.00 0.19 -0.08 -0.04 2.34 2.40 1dk7B1 LEU 309 H -0.00 0.16 0.18 -0.55 8.37 8.16 1dk7B1 LEU 309 HA -0.01 0.15 0.42 -0.75 4.35 4.16 1dk7B1 LEU 309 HB2 -0.00 0.03 0.05 -0.04 1.64 1.67 1dk7B1 LEU 309 HB3 -0.00 -0.10 0.10 -0.04 1.64 1.60 1dk7B1 LEU 309 HG -0.00 0.26 -0.26 -0.04 1.64 1.60 1dk7B1 LEU 309 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1dk7B1 LEU 309 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 1dk7B1 GLU 310 H -0.00 -0.00 -0.04 -0.55 8.60 8.01 1dk7B1 GLU 310 HA -0.01 0.27 0.46 -0.75 4.29 4.26 1dk7B1 GLU 310 HB2 -0.00 0.05 0.10 -0.04 2.09 2.20 1dk7B1 GLU 310 HB3 -0.00 -0.10 0.13 -0.04 1.99 1.97 1dk7B1 GLU 310 HG2 -0.00 -0.06 -0.03 -0.04 2.34 2.21 1dk7B1 GLU 310 HG3 -0.00 -0.01 -0.23 -0.04 2.34 2.05 1dk7B1 LYS 311 H -0.01 0.10 -0.79 -0.55 8.42 7.16 1dk7B1 LYS 311 HA -0.01 0.21 0.78 -0.75 4.32 4.55 1dk7B1 LYS 311 HB2 -0.01 0.00 -0.05 -0.04 1.87 1.77 1dk7B1 LYS 311 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 1dk7B1 LYS 311 HG2 -0.01 0.10 -0.17 -0.04 1.46 1.34 1dk7B1 LYS 311 HG3 -0.01 -0.15 -0.18 -0.04 1.46 1.08 1dk7B1 LYS 311 HD2 -0.01 -0.12 -0.01 -0.04 1.69 1.51 1dk7B1 LYS 311 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.68 1dk7B1 LYS 311 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1dk7B1 LYS 311 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1dk7B1 ALA 312 H -0.01 0.39 -0.32 -0.55 8.40 7.92 1dk7B1 ALA 312 HA -0.02 0.02 0.48 -0.75 4.34 4.07 1dk7B1 ALA 312 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1dk7B1 THR 313 H -0.03 0.09 0.18 -0.55 8.28 7.97 1dk7B1 THR 313 HA -0.05 0.29 0.88 -0.75 4.39 4.76 1dk7B1 THR 313 HB -0.04 -0.03 0.16 -0.04 4.32 4.37 1dk7B1 THR 313 HG23 -0.02 0.06 -0.10 -0.04 1.22 1.12 1dk7B1 LEU 314 H -0.09 0.20 0.16 -0.55 8.37 8.09 1dk7B1 LEU 314 HA -0.27 0.11 0.39 -0.75 4.35 3.83 1dk7B1 LEU 314 HB2 -0.17 -0.00 0.14 -0.04 1.64 1.56 1dk7B1 LEU 314 HB3 -0.11 -0.01 0.07 -0.04 1.64 1.55 1dk7B1 LEU 314 HG -0.34 0.07 -0.04 -0.04 1.64 1.29 1dk7B1 LEU 314 HD13 -1.04 0.00 -0.06 -0.04 0.93 -0.20 1dk7B1 LEU 314 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 1dk7B1 GLU 315 H -0.04 -0.03 -0.20 -0.55 8.60 7.78 1dk7B1 GLU 315 HA 0.02 0.20 0.39 -0.75 4.29 4.14 1dk7B1 ASP 316 H -0.03 0.16 -0.42 -0.55 8.40 7.57 1dk7B1 ASP 316 HA 0.00 0.11 0.56 -0.75 4.63 4.54 1dk7B1 ASP 316 HB2 -0.02 0.12 0.12 -0.04 2.71 2.88 1dk7B1 ASP 316 HB3 -0.01 0.01 0.11 -0.04 2.70 2.78 1dk7B1 LEU 317 H -0.02 0.27 -0.33 -0.55 8.37 7.75 1dk7B1 LEU 317 HA 0.04 0.04 0.65 -0.75 4.35 4.34 1dk7B1 LEU 317 HB2 0.03 0.19 0.13 -0.04 1.64 1.95 1dk7B1 LEU 317 HB3 0.16 -0.11 -0.02 -0.04 1.64 1.63 1dk7B1 LEU 317 HG -0.10 0.08 0.03 -0.04 1.64 1.60 1dk7B1 LEU 317 HD13 -0.28 -0.02 -0.07 -0.04 0.93 0.51 1dk7B1 LEU 317 HD23 -0.00 -0.04 -0.19 -0.04 0.89 0.61 1dk7B1 GLY 318 H 0.08 0.53 0.36 -0.55 8.43 8.85 1dk7B1 GLY 318 HA2 0.06 0.31 0.25 -0.51 4.01 4.12 1dk7B1 GLY 318 HA3 0.05 -0.12 0.24 -0.51 4.01 3.67 1dk7B1 GLN 319 H 0.03 0.68 0.38 -0.55 8.47 9.01 1dk7B1 GLN 319 HA -0.06 0.29 0.89 -0.75 4.36 4.73 1dk7B1 GLN 319 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.14 1dk7B1 GLN 319 HB3 -0.12 -0.01 0.03 -0.04 2.02 1.88 1dk7B1 GLN 319 HG2 -0.28 0.07 -0.06 -0.04 2.40 2.08 1dk7B1 GLN 319 HG3 0.12 0.10 -0.42 -0.04 2.39 2.15 1dk7B1 GLN 319 HE21 0.10 -0.10 -0.03 -0.04 6.97 6.90 1dk7B1 GLN 319 HE22 0.14 0.13 -0.04 -0.04 7.69 7.88 1dk7B1 ALA 320 H -0.09 0.55 0.15 -0.55 8.40 8.47 1dk7B1 ALA 320 HA -0.03 0.20 0.69 -0.75 4.34 4.45 1dk7B1 ALA 320 HB3 -0.01 0.03 -0.23 -0.04 1.41 1.16 1dk7B1 LYS 321 H -0.03 0.50 0.35 -0.55 8.42 8.69 1dk7B1 LYS 321 HA -0.04 0.02 0.53 -0.75 4.32 4.08 1dk7B1 ARG 322 H -0.02 0.43 0.10 -0.55 8.46 8.41 1dk7B1 ARG 322 HA -0.03 0.29 0.68 -0.75 4.34 4.53 1dk7B1 ARG 322 HB2 -0.02 0.08 -0.07 -0.04 1.90 1.85 1dk7B1 ARG 322 HB3 -0.02 -0.11 -0.11 -0.04 1.80 1.52 1dk7B1 ARG 322 HG2 -0.02 -0.06 -0.29 -0.04 1.67 1.25 1dk7B1 ARG 322 HG3 -0.02 0.21 0.02 -0.04 1.67 1.85 1dk7B1 ARG 322 HD2 -0.01 -0.04 -0.14 -0.04 3.22 2.99 1dk7B1 ARG 322 HD3 -0.01 0.00 -0.12 -0.04 3.22 3.05 1dk7B1 VAL 323 H -0.02 0.59 0.32 -0.55 8.24 8.59 1dk7B1 VAL 323 HA -0.02 0.30 1.02 -0.75 4.13 4.68 1dk7B1 VAL 323 HB -0.02 -0.04 0.01 -0.04 2.12 2.03 1dk7B1 VAL 323 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.66 1dk7B1 VAL 323 HG23 -0.00 -0.00 -0.26 -0.04 0.95 0.64 1dk7B1 VAL 324 H -0.04 0.58 0.32 -0.55 8.24 8.55 1dk7B1 VAL 324 HA -0.01 0.38 1.15 -0.75 4.13 4.90 1dk7B1 VAL 324 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 1dk7B1 VAL 324 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.78 1dk7B1 VAL 324 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 1dk7B1 ILE 325 H 0.02 0.65 0.39 -0.55 8.25 8.76 1dk7B1 ILE 325 HA -0.06 0.35 1.27 -0.75 4.18 4.98 1dk7B1 ILE 325 HB 0.10 -0.11 0.10 -0.04 1.89 1.95 1dk7B1 ILE 325 HG12 -0.06 0.04 -0.17 -0.04 1.49 1.26 1dk7B1 ILE 325 HG13 -0.02 -0.08 -0.49 -0.04 1.21 0.58 1dk7B1 ILE 325 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 1dk7B1 ILE 325 HD13 -0.00 -0.00 -0.22 -0.04 0.88 0.61 1dk7B1 ASN 326 H -0.07 0.58 0.35 -0.55 8.53 8.84 1dk7B1 ASN 326 HA 0.18 0.37 1.04 -0.75 4.76 5.59 1dk7B1 ASN 326 HB2 0.02 0.05 0.27 -0.04 2.88 3.18 1dk7B1 ASN 326 HB3 0.02 0.07 -0.01 -0.04 2.79 2.83 1dk7B1 ASN 326 HD21 -0.04 -0.02 -0.03 -0.04 7.03 6.90 1dk7B1 ASN 326 HD22 -0.02 0.11 -0.02 -0.04 7.74 7.77 1dk7B1 LYS 327 H -0.09 0.26 0.22 -0.55 8.42 8.26 1dk7B1 LYS 327 HA -1.14 0.07 0.43 -0.75 4.32 2.93 1dk7B1 LYS 327 HB2 -0.05 0.05 0.18 -0.04 1.87 2.01 1dk7B1 LYS 327 HB3 -0.10 -0.02 0.11 -0.04 1.79 1.73 1dk7B1 LYS 327 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 1dk7B1 LYS 327 HG3 -0.14 0.01 -0.05 -0.04 1.46 1.24 1dk7B1 LYS 327 HD2 -0.41 0.03 0.09 -0.04 1.69 1.36 1dk7B1 LYS 327 HD3 0.11 -0.01 0.04 -0.04 1.68 1.78 1dk7B1 LYS 327 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1dk7B1 LYS 327 HE3 -0.05 0.00 0.03 -0.04 2.99 2.93 1dk7B1 ASP 328 H -0.15 -0.02 -0.21 -0.55 8.40 7.47 1dk7B1 ASP 328 HA -0.12 0.28 1.02 -0.75 4.63 5.05 1dk7B1 ASP 328 HB2 -0.06 -0.00 -0.08 -0.04 2.71 2.53 1dk7B1 ASP 328 HB3 -0.05 0.03 0.01 -0.04 2.70 2.65 1dk7B1 THR 329 H -0.13 -0.03 -0.06 -0.55 8.28 7.51 1dk7B1 THR 329 HA -0.16 0.29 1.12 -0.75 4.39 4.89 1dk7B1 THR 329 HB -0.14 0.09 -0.07 -0.04 4.32 4.16 1dk7B1 THR 329 HG23 -0.06 -0.03 -0.31 -0.04 1.22 0.77 1dk7B1 THR 330 H -0.48 0.57 0.40 -0.55 8.28 8.23 1dk7B1 THR 330 HA -0.24 0.17 1.02 -0.75 4.39 4.59 1dk7B1 THR 330 HB -1.81 -0.08 0.15 -0.04 4.32 2.53 1dk7B1 THR 330 HG23 -0.21 -0.02 -0.26 -0.04 1.22 0.69 1dk7B1 THR 331 H -0.14 0.70 0.34 -0.55 8.28 8.64 1dk7B1 THR 331 HA -0.11 0.30 1.13 -0.75 4.39 4.95 1dk7B1 THR 331 HB -0.06 -0.09 0.13 -0.04 4.32 4.26 1dk7B1 THR 331 HG23 -0.03 0.00 -0.21 -0.04 1.22 0.94 1dk7B1 ILE 332 H -0.01 0.84 0.30 -0.55 8.25 8.83 1dk7B1 ILE 332 HA -0.00 0.18 0.94 -0.75 4.18 4.54 1dk7B1 ILE 332 HB 0.05 -0.08 0.16 -0.04 1.89 1.98 1dk7B1 ILE 332 HG12 0.06 0.04 -0.21 -0.04 1.49 1.34 1dk7B1 ILE 332 HG13 0.08 -0.02 -0.28 -0.04 1.21 0.95 1dk7B1 ILE 332 HG23 0.03 0.00 -0.21 -0.04 0.93 0.71 1dk7B1 ILE 332 HD13 0.18 -0.01 -0.15 -0.04 0.88 0.86 1dk7B1 ILE 333 H -0.01 0.82 0.30 -0.55 8.25 8.81 1dk7B1 ILE 333 HA -0.00 0.09 0.95 -0.75 4.18 4.46 1dk7B1 ILE 333 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 1dk7B1 ILE 333 HG12 -0.01 0.12 -0.18 -0.04 1.49 1.37 1dk7B1 ILE 333 HG13 -0.02 -0.02 -0.31 -0.04 1.21 0.82 1dk7B1 ILE 333 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1dk7B1 ILE 333 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.66 1dk7B1 ASP 334 H -0.00 0.14 0.16 -0.55 8.40 8.16 1dk7B1 ASP 334 HA -0.00 0.07 0.38 -0.75 4.63 4.31 1dk7B1 ASP 334 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.77 1dk7B1 ASP 334 HB3 -0.01 0.06 0.13 -0.04 2.70 2.84 1dk7B1 GLY 335 H 0.00 0.01 -0.01 -0.55 8.43 7.89 1dk7B1 GLY 335 HA2 -0.00 0.11 0.63 -0.51 4.01 4.23 1dk7B1 GLY 335 HA3 0.01 0.03 0.22 -0.51 4.01 3.75 1dk7B1 VAL 336 H -0.01 0.36 0.20 -0.55 8.24 8.24 1dk7B1 VAL 336 HA -0.01 -0.01 0.18 -0.75 4.13 3.54 1dk7B1 VAL 336 HB -0.00 0.13 0.08 -0.04 2.12 2.28 1dk7B1 VAL 336 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.93 1dk7B1 VAL 336 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77