============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 35 0.900 -12.143 30.580 -2.002 -99.200 -91.000 TYR 65 0.840 -12.676 26.110 -0.692 -99.200 -91.000 PHE 70 1.000 -22.962 18.839 -6.402 -99.200 -91.000 TRP 71 1.040 -24.911 18.769 -0.899 -99.200 -91.000 TRP6 71 1.020 -22.734 18.441 -1.696 -99.200 -91.000 HIS 74 0.900 -28.903 22.374 8.246 -99.200 -91.000 HIS 75 0.900 -37.965 22.224 4.160 -99.200 -91.000 HIS 76 0.900 -32.377 22.291 11.457 -99.200 -91.000 HIS 77 0.900 -39.865 21.241 9.873 -99.200 -91.000 HIS 78 0.900 -34.304 20.632 18.767 -99.200 -91.000 HIS 79 0.900 -40.780 16.506 19.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj3A16 MET 217 HA 0.00 -0.11 0.24 -0.75 4.52 3.90 2kj3A16 MET 217 HB2 0.00 -0.04 0.07 -0.04 2.15 2.14 2kj3A16 MET 217 HB3 0.00 -0.00 0.08 -0.04 2.03 2.06 2kj3A16 MET 217 HG2 0.00 0.02 -0.11 -0.04 2.63 2.50 2kj3A16 MET 217 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 2kj3A16 MET 217 HE3 0.00 -0.00 0.03 -0.04 2.10 2.08 2kj3A16 LYS 218 H -0.00 0.07 0.14 -0.55 8.42 8.08 2kj3A16 LYS 218 HA -0.00 0.26 0.84 -0.75 4.32 4.66 2kj3A16 LYS 218 HB2 -0.00 -0.02 0.17 -0.04 1.87 1.98 2kj3A16 LYS 218 HB3 -0.00 0.07 -0.04 -0.04 1.79 1.77 2kj3A16 LYS 218 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 2kj3A16 LYS 218 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 2kj3A16 LYS 218 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.66 2kj3A16 LYS 218 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2kj3A16 LYS 218 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2kj3A16 LYS 218 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2kj3A16 ILE 219 H 0.00 0.10 0.06 -0.55 8.25 7.86 2kj3A16 ILE 219 HA -0.00 0.16 0.83 -0.75 4.18 4.42 2kj3A16 ILE 219 HB -0.00 -0.03 -0.00 -0.04 1.89 1.82 2kj3A16 ILE 219 HG12 0.00 -0.04 0.06 -0.04 1.49 1.47 2kj3A16 ILE 219 HG13 0.00 0.32 0.07 -0.04 1.21 1.56 2kj3A16 ILE 219 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 2kj3A16 ILE 219 HD13 -0.00 -0.02 0.11 -0.04 0.88 0.93 2kj3A16 ASP 220 H 0.00 0.12 0.12 -0.55 8.40 8.09 2kj3A16 ASP 220 HA 0.00 0.24 0.73 -0.75 4.63 4.85 2kj3A16 ASP 220 HB2 0.00 0.07 -0.09 -0.04 2.71 2.65 2kj3A16 ASP 220 HB3 0.00 0.02 -0.04 -0.04 2.70 2.64 2kj3A16 ALA 221 H 0.00 0.17 0.04 -0.55 8.40 8.06 2kj3A16 ALA 221 HA 0.00 0.15 0.52 -0.75 4.34 4.26 2kj3A16 ALA 221 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2kj3A16 ILE 222 H 0.00 0.48 0.14 -0.55 8.25 8.32 2kj3A16 ILE 222 HA 0.00 0.17 0.84 -0.75 4.18 4.43 2kj3A16 ILE 222 HB 0.00 0.02 0.09 -0.04 1.89 1.96 2kj3A16 ILE 222 HG12 0.00 -0.11 -0.39 -0.04 1.49 0.96 2kj3A16 ILE 222 HG13 0.00 0.02 -0.10 -0.04 1.21 1.09 2kj3A16 ILE 222 HG23 0.00 -0.01 -0.25 -0.04 0.93 0.63 2kj3A16 ILE 222 HD13 0.00 0.05 -0.12 -0.04 0.88 0.77 2kj3A16 VAL 223 H 0.01 0.29 -0.04 -0.55 8.24 7.94 2kj3A16 VAL 223 HA 0.01 0.07 0.74 -0.75 4.13 4.20 2kj3A16 VAL 223 HB 0.01 0.04 -0.02 -0.04 2.12 2.11 2kj3A16 VAL 223 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 2kj3A16 VAL 223 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 2kj3A16 GLY 224 H 0.01 0.12 0.14 -0.55 8.43 8.15 2kj3A16 GLY 224 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 2kj3A16 GLY 224 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2kj3A16 ARG 225 H 0.00 0.38 0.01 -0.55 8.46 8.30 2kj3A16 ARG 225 HA 0.01 0.17 0.78 -0.75 4.34 4.55 2kj3A16 ARG 225 HB2 0.00 -0.05 0.11 -0.04 1.90 1.91 2kj3A16 ARG 225 HB3 0.00 0.03 -0.08 -0.04 1.80 1.70 2kj3A16 ARG 225 HG2 0.00 0.10 -0.05 -0.04 1.67 1.69 2kj3A16 ARG 225 HG3 0.00 -0.16 -0.15 -0.04 1.67 1.33 2kj3A16 ARG 225 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 2kj3A16 ARG 225 HD3 0.00 0.02 -0.04 -0.04 3.22 3.17 2kj3A16 ASN 226 H 0.00 0.25 0.21 -0.55 8.53 8.45 2kj3A16 ASN 226 HA -0.01 0.16 1.01 -0.75 4.76 5.18 2kj3A16 ASN 226 HB2 -0.00 0.04 -0.03 -0.04 2.88 2.84 2kj3A16 ASN 226 HB3 0.00 -0.01 0.15 -0.04 2.79 2.89 2kj3A16 ASN 226 HD21 -0.00 -0.01 -0.11 -0.04 7.03 6.87 2kj3A16 ASN 226 HD22 -0.01 -0.12 -0.07 -0.04 7.74 7.50 2kj3A16 SER 227 H -0.00 0.74 0.29 -0.55 8.46 8.94 2kj3A16 SER 227 HA 0.00 0.20 1.08 -0.75 4.49 5.01 2kj3A16 SER 227 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.86 2kj3A16 SER 227 HB3 0.00 0.01 -0.15 -0.04 3.93 3.76 2kj3A16 ALA 228 H 0.00 0.31 0.15 -0.55 8.40 8.32 2kj3A16 ALA 228 HA -0.00 0.14 0.95 -0.75 4.34 4.68 2kj3A16 ALA 228 HB3 0.00 0.01 -0.11 -0.04 1.41 1.26 2kj3A16 LYS 229 H 0.00 0.74 0.30 -0.55 8.42 8.90 2kj3A16 LYS 229 HA 0.00 0.09 0.72 -0.75 4.32 4.38 2kj3A16 LYS 229 HB2 0.00 -0.06 0.15 -0.04 1.87 1.92 2kj3A16 LYS 229 HB3 0.00 0.26 0.39 -0.04 1.79 2.40 2kj3A16 LYS 229 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 2kj3A16 LYS 229 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2kj3A16 LYS 229 HD2 0.00 0.03 -0.28 -0.04 1.69 1.39 2kj3A16 LYS 229 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2kj3A16 LYS 229 HE2 0.00 0.21 -0.02 -0.04 2.99 3.14 2kj3A16 LYS 229 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.81 2kj3A16 ASP 230 H 0.00 0.47 0.23 -0.55 8.40 8.56 2kj3A16 ASP 230 HA 0.00 0.19 0.95 -0.75 4.63 5.02 2kj3A16 ASP 230 HB2 0.00 0.03 -0.17 -0.04 2.71 2.53 2kj3A16 ASP 230 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 2kj3A16 ILE 231 H 0.00 0.29 0.14 -0.55 8.25 8.14 2kj3A16 ILE 231 HA 0.01 0.17 0.92 -0.75 4.18 4.52 2kj3A16 ILE 231 HB 0.01 0.01 0.05 -0.04 1.89 1.92 2kj3A16 ILE 231 HG12 0.00 -0.00 -0.32 -0.04 1.49 1.13 2kj3A16 ILE 231 HG13 0.00 0.02 -0.14 -0.04 1.21 1.05 2kj3A16 ILE 231 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.69 2kj3A16 ILE 231 HD13 0.00 0.03 -0.28 -0.04 0.88 0.60 2kj3A16 ARG 232 H 0.01 0.78 0.28 -0.55 8.46 8.97 2kj3A16 ARG 232 HA 0.01 0.17 0.87 -0.75 4.34 4.64 2kj3A16 ARG 232 HB2 0.01 0.03 -0.14 -0.04 1.90 1.76 2kj3A16 ARG 232 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 2kj3A16 ARG 232 HG2 0.01 -0.03 -0.31 -0.04 1.67 1.30 2kj3A16 ARG 232 HG3 0.01 0.05 -0.02 -0.04 1.67 1.66 2kj3A16 ARG 232 HD2 0.00 0.02 -0.06 -0.04 3.22 3.13 2kj3A16 ARG 232 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 2kj3A16 THR 233 H 0.01 0.25 0.05 -0.55 8.28 8.04 2kj3A16 THR 233 HA 0.01 0.10 1.01 -0.75 4.39 4.76 2kj3A16 THR 233 HB 0.01 0.03 -0.24 -0.04 4.32 4.08 2kj3A16 THR 233 HG23 0.02 -0.01 -0.32 -0.04 1.22 0.86 2kj3A16 GLU 234 H 0.01 0.68 0.22 -0.55 8.60 8.96 2kj3A16 GLU 234 HA 0.00 0.16 0.95 -0.75 4.29 4.65 2kj3A16 GLU 234 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2kj3A16 GLU 234 HB3 0.00 -0.04 0.07 -0.04 1.99 1.99 2kj3A16 GLU 234 HG2 0.00 0.08 -0.16 -0.04 2.34 2.22 2kj3A16 GLU 234 HG3 0.01 -0.01 -0.31 -0.04 2.34 1.99 2kj3A16 GLU 235 H 0.00 0.16 0.09 -0.55 8.60 8.31 2kj3A16 GLU 235 HA 0.00 0.01 0.42 -0.75 4.29 3.97 2kj3A16 GLU 235 HB2 0.00 -0.11 -0.14 -0.04 2.09 1.80 2kj3A16 GLU 235 HB3 0.00 0.20 0.10 -0.04 1.99 2.25 2kj3A16 GLU 235 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 2kj3A16 GLU 235 HG3 0.00 -0.09 -0.07 -0.04 2.34 2.14 2kj3A16 ARG 236 H -0.00 0.09 0.07 -0.55 8.46 8.07 2kj3A16 ARG 236 HA -0.00 0.02 0.29 -0.75 4.34 3.89 2kj3A16 ARG 236 HB2 -0.01 0.18 -0.01 -0.04 1.90 2.02 2kj3A16 ARG 236 HB3 -0.01 -0.02 0.14 -0.04 1.80 1.87 2kj3A16 ARG 236 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 2kj3A16 ARG 236 HG3 -0.01 -0.06 0.00 -0.04 1.67 1.57 2kj3A16 ARG 236 HD2 -0.00 -0.26 -0.59 -0.04 3.22 2.33 2kj3A16 ARG 236 HD3 -0.01 0.17 -0.04 -0.04 3.22 3.30 2kj3A16 ALA 237 H 0.00 -0.04 -1.24 -0.55 8.40 6.58 2kj3A16 ALA 237 HA 0.00 0.07 0.42 -0.75 4.34 4.08 2kj3A16 ALA 237 HB3 0.01 -0.00 -0.18 -0.04 1.41 1.20 2kj3A16 ARG 238 H 0.02 0.63 0.39 -0.55 8.46 8.95 2kj3A16 ARG 238 HA 0.02 0.15 0.90 -0.75 4.34 4.66 2kj3A16 ARG 238 HB2 0.02 -0.03 0.11 -0.04 1.90 1.95 2kj3A16 ARG 238 HB3 0.04 0.01 -0.02 -0.04 1.80 1.79 2kj3A16 ARG 238 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.55 2kj3A16 ARG 238 HG3 0.00 0.04 -0.05 -0.04 1.67 1.62 2kj3A16 ARG 238 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.06 2kj3A16 ARG 238 HD3 -0.01 -0.00 -0.28 -0.04 3.22 2.88 2kj3A16 VAL 239 H 0.03 0.25 0.15 -0.55 8.24 8.12 2kj3A16 VAL 239 HA 0.03 0.38 1.06 -0.75 4.13 4.85 2kj3A16 VAL 239 HB 0.02 -0.04 -0.16 -0.04 2.12 1.89 2kj3A16 VAL 239 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2kj3A16 VAL 239 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.67 2kj3A16 GLN 240 H -0.06 0.70 0.35 -0.55 8.47 8.91 2kj3A16 GLN 240 HA -0.01 0.21 0.96 -0.75 4.36 4.77 2kj3A16 GLN 240 HB2 0.03 0.06 -0.11 -0.04 2.15 2.09 2kj3A16 GLN 240 HB3 -0.32 -0.04 0.05 -0.04 2.02 1.66 2kj3A16 GLN 240 HG2 -0.07 -0.02 -0.19 -0.04 2.40 2.07 2kj3A16 GLN 240 HG3 -0.11 -0.05 -0.44 -0.04 2.39 1.74 2kj3A16 GLN 240 HE21 0.00 -0.12 -0.62 -0.04 6.97 6.19 2kj3A16 GLN 240 HE22 0.02 0.07 -0.19 -0.04 7.69 7.54 2kj3A16 LEU 241 H -0.01 0.25 0.06 -0.55 8.37 8.13 2kj3A16 LEU 241 HA -0.02 0.46 1.08 -0.75 4.35 5.11 2kj3A16 LEU 241 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 2kj3A16 LEU 241 HB3 -0.00 -0.01 0.15 -0.04 1.64 1.74 2kj3A16 LEU 241 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 2kj3A16 LEU 241 HD13 0.00 0.00 -0.17 -0.04 0.93 0.72 2kj3A16 LEU 241 HD23 -0.00 0.03 0.05 -0.04 0.89 0.93 2kj3A16 GLY 242 H -0.00 0.62 0.33 -0.55 8.43 8.82 2kj3A16 GLY 242 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 2kj3A16 GLY 242 HA3 0.02 0.19 1.02 -0.51 4.01 4.73 2kj3A16 ASN 243 H 0.04 0.26 0.16 -0.55 8.53 8.44 2kj3A16 ASN 243 HA 0.10 0.16 1.00 -0.75 4.76 5.26 2kj3A16 ASN 243 HB2 0.10 0.02 -0.11 -0.04 2.88 2.84 2kj3A16 ASN 243 HB3 0.07 0.03 0.07 -0.04 2.79 2.92 2kj3A16 ASN 243 HD21 0.05 0.03 -0.09 -0.04 7.03 6.98 2kj3A16 ASN 243 HD22 0.04 -0.01 -0.14 -0.04 7.74 7.58 2kj3A16 VAL 244 H 0.13 0.64 0.20 -0.55 8.24 8.66 2kj3A16 VAL 244 HA 0.10 0.20 0.89 -0.75 4.13 4.57 2kj3A16 VAL 244 HB 0.13 -0.08 0.22 -0.04 2.12 2.35 2kj3A16 VAL 244 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.93 2kj3A16 VAL 244 HG23 0.04 0.03 -0.19 -0.04 0.95 0.78 2kj3A16 VAL 245 H 0.11 0.30 0.10 -0.55 8.24 8.20 2kj3A16 VAL 245 HA 0.20 0.05 1.16 -0.75 4.13 4.79 2kj3A16 VAL 245 HB 0.19 0.09 -0.04 -0.04 2.12 2.32 2kj3A16 VAL 245 HG13 0.12 -0.01 -0.21 -0.04 0.97 0.82 2kj3A16 VAL 245 HG23 0.07 0.02 -0.00 -0.04 0.95 1.00 2kj3A16 THR 246 H 0.12 0.52 0.33 -0.55 8.28 8.71 2kj3A16 THR 246 HA 0.08 0.28 0.95 -0.75 4.39 4.94 2kj3A16 THR 246 HB 0.08 -0.08 0.13 -0.04 4.32 4.40 2kj3A16 THR 246 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 2kj3A16 ALA 247 H 0.05 0.23 0.13 -0.55 8.40 8.27 2kj3A16 ALA 247 HA 0.06 0.12 0.30 -0.75 4.34 4.06 2kj3A16 ALA 247 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2kj3A16 ALA 248 H 0.05 0.04 -0.18 -0.55 8.40 7.75 2kj3A16 ALA 248 HA 0.03 0.12 0.31 -0.75 4.34 4.05 2kj3A16 ALA 248 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 2kj3A16 ALA 249 H 0.03 0.22 -0.49 -0.55 8.40 7.61 2kj3A16 ALA 249 HA 0.01 0.07 0.40 -0.75 4.34 4.07 2kj3A16 ALA 249 HB3 -0.03 -0.02 -0.17 -0.04 1.41 1.15 2kj3A16 LEU 250 H 0.03 0.24 -0.23 -0.55 8.37 7.85 2kj3A16 LEU 250 HA 0.08 0.04 0.32 -0.75 4.35 4.04 2kj3A16 LEU 250 HB2 0.03 0.03 -0.15 -0.04 1.64 1.50 2kj3A16 LEU 250 HB3 0.03 0.19 -0.09 -0.04 1.64 1.72 2kj3A16 LEU 250 HG 0.05 0.13 -0.18 -0.04 1.64 1.60 2kj3A16 LEU 250 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 2kj3A16 LEU 250 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2kj3A16 HIS 251 H -0.04 0.44 -0.89 -0.55 8.41 7.37 2kj3A16 HIS 251 HA 0.05 -0.12 0.33 -0.75 4.63 4.14 2kj3A16 HIS 251 HB2 -0.05 0.29 0.30 -0.04 3.26 3.76 2kj3A16 HIS 251 HB3 -0.07 0.01 -0.02 -0.04 3.20 3.08 2kj3A16 HIS 251 HD2 -0.57 0.02 -0.04 -0.04 6.97 6.34 2kj3A16 HIS 251 HE1 -0.14 -0.02 -0.12 -0.04 7.75 7.42 2kj3A16 GLY 252 H 0.11 0.06 0.13 -0.55 8.43 8.18 2kj3A16 GLY 252 HA2 0.05 0.16 0.64 -0.51 4.01 4.35 2kj3A16 GLY 252 HA3 0.06 -0.00 0.31 -0.51 4.01 3.87 2kj3A16 GLY 253 H 0.04 0.26 0.15 -0.55 8.43 8.34 2kj3A16 GLY 253 HA2 0.04 0.12 0.79 -0.51 4.01 4.44 2kj3A16 GLY 253 HA3 0.03 0.07 0.26 -0.51 4.01 3.86 2kj3A16 ILE 254 H 0.02 0.20 0.03 -0.55 8.25 7.96 2kj3A16 ILE 254 HA 0.01 0.07 0.37 -0.75 4.18 3.88 2kj3A16 ILE 254 HB 0.01 0.20 0.19 -0.04 1.89 2.26 2kj3A16 ILE 254 HG12 0.01 -0.01 -0.19 -0.04 1.49 1.26 2kj3A16 ILE 254 HG13 0.01 0.00 0.08 -0.04 1.21 1.26 2kj3A16 ILE 254 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.74 2kj3A16 ILE 254 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 2kj3A16 ARG 255 H 0.02 0.24 0.18 -0.55 8.46 8.34 2kj3A16 ARG 255 HA 0.01 0.18 0.76 -0.75 4.34 4.54 2kj3A16 ARG 255 HB2 0.01 -0.01 -0.02 -0.04 1.90 1.85 2kj3A16 ARG 255 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 2kj3A16 ARG 255 HG2 0.01 0.08 0.04 -0.04 1.67 1.76 2kj3A16 ARG 255 HG3 0.01 -0.06 -0.35 -0.04 1.67 1.23 2kj3A16 ARG 255 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 2kj3A16 ARG 255 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2kj3A16 ILE 256 H 0.01 0.12 0.13 -0.55 8.25 7.96 2kj3A16 ILE 256 HA 0.02 0.09 0.48 -0.75 4.18 4.01 2kj3A16 ILE 256 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 2kj3A16 ILE 256 HG12 0.02 0.39 0.11 -0.04 1.49 1.97 2kj3A16 ILE 256 HG13 0.02 -0.06 0.10 -0.04 1.21 1.23 2kj3A16 ILE 256 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 2kj3A16 ILE 256 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 2kj3A16 SER 257 H 0.03 0.11 0.19 -0.55 8.46 8.24 2kj3A16 SER 257 HA 0.01 0.14 0.86 -0.75 4.49 4.74 2kj3A16 SER 257 HB2 0.02 0.01 0.13 -0.04 3.95 4.08 2kj3A16 SER 257 HB3 0.01 -0.01 0.13 -0.04 3.93 4.02 2kj3A16 ASP 258 H 0.00 0.08 0.11 -0.55 8.40 8.04 2kj3A16 ASP 258 HA 0.00 0.13 0.15 -0.75 4.63 4.16 2kj3A16 ASP 258 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 2kj3A16 ASP 258 HB3 -0.00 0.01 -0.06 -0.04 2.70 2.61 2kj3A16 GLN 259 H -0.00 0.15 0.09 -0.55 8.47 8.17 2kj3A16 GLN 259 HA 0.00 -0.02 0.54 -0.75 4.36 4.13 2kj3A16 GLN 259 HB2 0.00 -0.05 0.28 -0.04 2.15 2.33 2kj3A16 GLN 259 HB3 0.00 0.35 0.21 -0.04 2.02 2.54 2kj3A16 GLN 259 HG2 0.00 -0.01 0.08 -0.04 2.40 2.43 2kj3A16 GLN 259 HG3 0.00 -0.10 0.12 -0.04 2.39 2.38 2kj3A16 GLN 259 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2kj3A16 GLN 259 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 2kj3A16 THR 260 H -0.00 0.35 0.34 -0.55 8.28 8.41 2kj3A16 THR 260 HA -0.01 0.16 0.79 -0.75 4.39 4.58 2kj3A16 THR 260 HB -0.01 0.03 -0.06 -0.04 4.32 4.24 2kj3A16 THR 260 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 2kj3A16 THR 261 H -0.01 0.21 0.11 -0.55 8.28 8.04 2kj3A16 THR 261 HA -0.00 0.18 0.93 -0.75 4.39 4.75 2kj3A16 THR 261 HB -0.01 -0.00 0.16 -0.04 4.32 4.43 2kj3A16 THR 261 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 2kj3A16 ASN 262 H -0.01 0.82 0.24 -0.55 8.53 9.03 2kj3A16 ASN 262 HA -0.01 0.12 0.91 -0.75 4.76 5.02 2kj3A16 ASN 262 HB2 -0.02 -0.01 0.00 -0.04 2.88 2.81 2kj3A16 ASN 262 HB3 -0.01 -0.07 0.25 -0.04 2.79 2.91 2kj3A16 ASN 262 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 2kj3A16 ASN 262 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.63 2kj3A16 SER 263 H -0.01 0.23 0.14 -0.55 8.46 8.28 2kj3A16 SER 263 HA -0.00 0.38 0.98 -0.75 4.49 5.08 2kj3A16 SER 263 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 2kj3A16 SER 263 HB3 -0.00 0.01 -0.10 -0.04 3.93 3.80 2kj3A16 VAL 264 H -0.00 0.63 0.29 -0.55 8.24 8.61 2kj3A16 VAL 264 HA -0.00 0.18 1.03 -0.75 4.13 4.59 2kj3A16 VAL 264 HB -0.00 0.04 -0.05 -0.04 2.12 2.06 2kj3A16 VAL 264 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 2kj3A16 VAL 264 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.76 2kj3A16 GLU 265 H -0.00 0.19 0.13 -0.55 8.60 8.37 2kj3A16 GLU 265 HA 0.00 0.09 0.63 -0.75 4.29 4.25 2kj3A16 GLU 265 HB2 0.00 0.00 0.21 -0.04 2.09 2.26 2kj3A16 GLU 265 HB3 0.00 0.05 0.03 -0.04 1.99 2.04 2kj3A16 GLU 265 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.30 2kj3A16 GLU 265 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 2kj3A16 THR 266 H 0.00 0.16 0.10 -0.55 8.28 8.00 2kj3A16 THR 266 HA 0.00 0.46 0.89 -0.75 4.39 5.00 2kj3A16 THR 266 HB 0.00 -0.04 -0.01 -0.04 4.32 4.23 2kj3A16 THR 266 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 2kj3A16 VAL 267 H 0.01 0.62 0.27 -0.55 8.24 8.58 2kj3A16 VAL 267 HA 0.01 0.19 0.94 -0.75 4.13 4.52 2kj3A16 VAL 267 HB 0.02 0.03 0.01 -0.04 2.12 2.14 2kj3A16 VAL 267 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2kj3A16 VAL 267 HG23 0.01 0.00 -0.03 -0.04 0.95 0.90 2kj3A16 VAL 268 H 0.02 0.23 0.10 -0.55 8.24 8.04 2kj3A16 VAL 268 HA 0.01 0.43 1.09 -0.75 4.13 4.91 2kj3A16 VAL 268 HB 0.01 -0.02 -0.15 -0.04 2.12 1.92 2kj3A16 VAL 268 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2kj3A16 VAL 268 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2kj3A16 GLY 269 H 0.02 0.68 0.35 -0.55 8.43 8.92 2kj3A16 GLY 269 HA2 0.02 0.18 0.96 -0.51 4.01 4.67 2kj3A16 GLY 269 HA3 0.02 -0.02 0.28 -0.51 4.01 3.78 2kj3A16 LYS 270 H 0.02 0.25 0.12 -0.55 8.42 8.25 2kj3A16 LYS 270 HA 0.01 0.20 0.92 -0.75 4.32 4.69 2kj3A16 LYS 270 HB2 0.01 0.00 -0.26 -0.04 1.87 1.58 2kj3A16 LYS 270 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 2kj3A16 LYS 270 HG2 0.01 0.01 -0.06 -0.04 1.46 1.37 2kj3A16 LYS 270 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 2kj3A16 LYS 270 HD2 0.01 -0.08 0.06 -0.04 1.69 1.63 2kj3A16 LYS 270 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2kj3A16 LYS 270 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2kj3A16 LYS 270 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2kj3A16 GLY 271 H 0.00 0.13 0.02 -0.55 8.43 8.04 2kj3A16 GLY 271 HA2 0.00 -0.03 0.40 -0.51 4.01 3.87 2kj3A16 GLY 271 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 2kj3A16 GLU 272 H 0.01 0.55 -0.10 -0.55 8.60 8.51 2kj3A16 GLU 272 HA 0.00 0.20 0.20 -0.75 4.29 3.94 2kj3A16 GLU 272 HB2 -0.01 0.17 0.22 -0.04 2.09 2.43 2kj3A16 GLU 272 HB3 -0.01 -0.08 0.00 -0.04 1.99 1.86 2kj3A16 GLU 272 HG2 -0.02 -0.06 -0.25 -0.04 2.34 1.97 2kj3A16 GLU 272 HG3 -0.01 0.10 -0.12 -0.04 2.34 2.26 2kj3A16 SER 273 H 0.01 0.25 0.09 -0.55 8.46 8.26 2kj3A16 SER 273 HA 0.02 0.18 0.69 -0.75 4.49 4.62 2kj3A16 SER 273 HB2 0.03 -0.09 -0.08 -0.04 3.95 3.77 2kj3A16 SER 273 HB3 0.04 0.05 0.06 -0.04 3.93 4.05 2kj3A16 ARG 274 H 0.05 0.23 0.16 -0.55 8.46 8.35 2kj3A16 ARG 274 HA 0.07 0.37 1.02 -0.75 4.34 5.05 2kj3A16 ARG 274 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.90 2kj3A16 ARG 274 HB3 0.20 0.02 -0.03 -0.04 1.80 1.95 2kj3A16 ARG 274 HG2 -0.04 0.07 0.01 -0.04 1.67 1.66 2kj3A16 ARG 274 HG3 -0.09 -0.05 -0.22 -0.04 1.67 1.27 2kj3A16 ARG 274 HD2 -0.52 -0.00 -0.05 -0.04 3.22 2.61 2kj3A16 ARG 274 HD3 -0.26 0.02 -0.05 -0.04 3.22 2.89 2kj3A16 VAL 275 H 0.09 0.75 0.29 -0.55 8.24 8.83 2kj3A16 VAL 275 HA 0.11 0.17 0.96 -0.75 4.13 4.62 2kj3A16 VAL 275 HB 0.06 0.03 -0.18 -0.04 2.12 1.99 2kj3A16 VAL 275 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 2kj3A16 VAL 275 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.66 2kj3A16 LEU 276 H 0.06 0.25 0.08 -0.55 8.37 8.21 2kj3A16 LEU 276 HA -0.19 0.21 1.12 -0.75 4.35 4.73 2kj3A16 LEU 276 HB2 -1.06 -0.01 -0.15 -0.04 1.64 0.38 2kj3A16 LEU 276 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 2kj3A16 LEU 276 HG -0.49 0.01 -0.12 -0.04 1.64 1.00 2kj3A16 LEU 276 HD13 -0.48 -0.01 -0.15 -0.04 0.93 0.25 2kj3A16 LEU 276 HD23 -0.06 0.04 -0.47 -0.04 0.89 0.36 2kj3A16 ILE 277 H -0.06 0.82 0.22 -0.55 8.25 8.68 2kj3A16 ILE 277 HA -0.01 0.14 0.91 -0.75 4.18 4.46 2kj3A16 ILE 277 HB -0.01 0.03 -0.00 -0.04 1.89 1.87 2kj3A16 ILE 277 HG12 -0.02 -0.02 -0.12 -0.04 1.49 1.29 2kj3A16 ILE 277 HG13 -0.01 -0.06 0.18 -0.04 1.21 1.27 2kj3A16 ILE 277 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 2kj3A16 ILE 277 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 2kj3A16 GLY 278 H -0.01 0.23 -0.02 -0.55 8.43 8.08 2kj3A16 GLY 278 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 2kj3A16 GLY 278 HA3 0.00 0.33 0.97 -0.51 4.01 4.80 2kj3A16 ASN 279 H 0.03 0.77 0.42 -0.55 8.53 9.21 2kj3A16 ASN 279 HA -0.05 0.19 0.95 -0.75 4.76 5.10 2kj3A16 ASN 279 HB2 0.19 -0.09 0.04 -0.04 2.88 2.99 2kj3A16 ASN 279 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.75 2kj3A16 ASN 279 HD21 0.10 -0.03 -0.14 -0.04 7.03 6.91 2kj3A16 ASN 279 HD22 0.07 0.08 -0.10 -0.04 7.74 7.75 2kj3A16 GLU 280 H -0.13 0.31 0.15 -0.55 8.60 8.38 2kj3A16 GLU 280 HA 0.13 0.31 0.86 -0.75 4.29 4.83 2kj3A16 GLU 280 HB2 0.12 0.06 -0.11 -0.04 2.09 2.12 2kj3A16 GLU 280 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 2kj3A16 GLU 280 HG2 0.23 0.11 0.07 -0.04 2.34 2.72 2kj3A16 GLU 280 HG3 0.60 0.05 -0.05 -0.04 2.34 2.90 2kj3A16 TYR 281 H 0.23 0.86 0.40 -0.55 8.29 9.22 2kj3A16 TYR 281 HA -0.05 0.25 1.17 -0.75 4.56 5.17 2kj3A16 TYR 281 HB2 -0.05 -0.02 0.27 -0.04 3.06 3.22 2kj3A16 TYR 281 HB3 -0.27 0.01 0.04 -0.04 2.98 2.73 2kj3A16 TYR 281 HD2 -0.13 -0.01 -0.10 -0.04 7.15 6.87 2kj3A16 TYR 281 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 2kj3A16 GLY 282 H -0.00 0.33 0.07 -0.55 8.43 8.28 2kj3A16 GLY 282 HA2 0.03 0.16 0.30 -0.51 4.01 3.99 2kj3A16 GLY 282 HA3 0.07 0.09 0.88 -0.51 4.01 4.54 2kj3A16 GLY 283 H 0.09 0.10 -0.58 -0.55 8.43 7.49 2kj3A16 GLY 283 HA2 0.13 -0.01 0.19 -0.51 4.01 3.81 2kj3A16 GLY 283 HA3 0.03 0.21 0.39 -0.51 4.01 4.14 2kj3A16 LYS 284 H 0.12 -0.06 -0.36 -0.55 8.42 7.57 2kj3A16 LYS 284 HA 0.13 0.43 0.74 -0.75 4.32 4.87 2kj3A16 LYS 284 HB2 0.07 0.10 -0.26 -0.04 1.87 1.75 2kj3A16 LYS 284 HB3 0.07 -0.16 -0.08 -0.04 1.79 1.59 2kj3A16 LYS 284 HG2 0.06 -0.05 0.01 -0.04 1.46 1.44 2kj3A16 LYS 284 HG3 0.06 0.00 0.14 -0.04 1.46 1.62 2kj3A16 LYS 284 HD2 0.09 0.19 0.08 -0.04 1.69 2.01 2kj3A16 LYS 284 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 2kj3A16 LYS 284 HE2 0.05 -0.09 0.05 -0.04 2.99 2.96 2kj3A16 LYS 284 HE3 0.05 -0.05 0.08 -0.04 2.99 3.03 2kj3A16 GLY 285 H 0.20 -0.17 -0.13 -0.55 8.43 7.78 2kj3A16 GLY 285 HA2 0.08 0.30 0.80 -0.51 4.01 4.68 2kj3A16 GLY 285 HA3 0.13 -0.03 0.20 -0.51 4.01 3.81 2kj3A16 PHE 286 H 0.32 -0.11 -0.00 -0.55 8.34 7.99 2kj3A16 PHE 286 HA -0.19 0.25 0.48 -0.75 4.62 4.41 2kj3A16 PHE 286 HB2 -0.08 -0.04 -0.04 -0.04 3.15 2.95 2kj3A16 PHE 286 HB3 -0.28 -0.03 -0.06 -0.04 3.06 2.65 2kj3A16 PHE 286 HD2 -1.51 -0.01 -0.16 -0.04 7.28 5.56 2kj3A16 PHE 286 HE2 -0.38 0.02 -0.20 -0.04 7.38 6.78 2kj3A16 PHE 286 HZ -0.20 0.00 -0.23 -0.04 7.32 6.85 2kj3A16 TRP 287 H 0.34 -0.14 -0.37 -0.55 7.97 7.25 2kj3A16 TRP 287 HA 0.00 0.25 0.90 -0.75 4.62 5.02 2kj3A16 TRP 287 HB2 0.05 0.00 -0.08 -0.04 3.23 3.16 2kj3A16 TRP 287 HB3 0.00 -0.03 -0.03 -0.04 3.23 3.13 2kj3A16 TRP 287 HD1 0.01 -0.06 0.03 -0.04 7.22 7.15 2kj3A16 TRP 287 HE1 0.07 0.03 -0.02 -0.04 10.20 10.24 2kj3A16 TRP 287 HE3 0.14 -0.18 -0.15 -0.04 7.59 7.37 2kj3A16 TRP 287 HZ2 0.08 0.05 -0.03 -0.04 7.44 7.50 2kj3A16 TRP 287 HZ3 -0.10 -0.03 -0.11 -0.04 7.13 6.84 2kj3A16 TRP 287 HH2 -0.17 0.01 -0.05 -0.04 7.19 6.94 2kj3A16 ASP 288 H 0.23 0.05 0.08 -0.55 8.40 8.21 2kj3A16 ASP 288 HA 0.06 0.16 0.42 -0.75 4.63 4.51 2kj3A16 ASP 288 HB2 0.05 0.10 -0.05 -0.04 2.71 2.77 2kj3A16 ASP 288 HB3 0.03 0.05 0.05 -0.04 2.70 2.78 2kj3A16 ASN 289 H 0.07 -0.06 0.04 -0.55 8.53 8.04 2kj3A16 ASN 289 HA -0.07 -0.12 0.37 -0.75 4.76 4.19 2kj3A16 ASN 289 HB2 0.09 0.35 0.23 -0.04 2.88 3.51 2kj3A16 ASN 289 HB3 0.12 -0.04 0.09 -0.04 2.79 2.92 2kj3A16 ASN 289 HD21 0.07 -0.03 -0.06 -0.04 7.03 6.98 2kj3A16 ASN 289 HD22 0.04 0.01 -0.06 -0.04 7.74 7.69 2kj3A16 HIS 290 H -0.11 -0.03 0.10 -0.55 8.41 7.82 2kj3A16 HIS 290 HA 0.06 -0.07 0.40 -0.75 4.63 4.26 2kj3A16 HIS 290 HB2 0.07 0.25 -0.26 -0.04 3.26 3.28 2kj3A16 HIS 290 HB3 0.21 -0.09 0.04 -0.04 3.20 3.32 2kj3A16 HIS 290 HD2 -0.36 -0.05 0.05 -0.04 6.97 6.57 2kj3A16 HIS 290 HE1 -0.09 0.03 -0.03 -0.04 7.75 7.61 2kj3A16 HIS 291 H 0.29 0.06 0.17 -0.55 8.41 8.38 2kj3A16 HIS 291 HA 0.01 0.17 0.40 -0.75 4.63 4.46 2kj3A16 HIS 291 HB2 0.05 0.10 -0.29 -0.04 3.26 3.08 2kj3A16 HIS 291 HB3 0.05 -0.05 -0.00 -0.04 3.20 3.15 2kj3A16 HIS 291 HD2 0.12 -0.03 0.08 -0.04 6.97 7.09 2kj3A16 HIS 291 HE1 0.05 0.00 0.00 -0.04 7.75 7.76 2kj3A16 HIS 292 H 0.29 0.13 0.14 -0.55 8.41 8.42 2kj3A16 HIS 292 HA -0.03 0.13 0.36 -0.75 4.63 4.33 2kj3A16 HIS 292 HB2 0.06 0.06 -0.02 -0.04 3.26 3.33 2kj3A16 HIS 292 HB3 0.13 -0.07 0.07 -0.04 3.20 3.29 2kj3A16 HIS 292 HD2 0.05 0.01 -0.13 -0.04 6.97 6.86 2kj3A16 HIS 292 HE1 -0.30 0.05 -0.02 -0.04 7.75 7.44 2kj3A16 HIS 293 H 0.11 0.19 0.16 -0.55 8.41 8.33 2kj3A16 HIS 293 HA -0.06 0.17 0.92 -0.75 4.63 4.90 2kj3A16 HIS 293 HB2 0.04 -0.04 0.14 -0.04 3.26 3.36 2kj3A16 HIS 293 HB3 0.01 0.06 0.01 -0.04 3.20 3.24 2kj3A16 HIS 293 HD2 -0.05 0.01 -0.03 -0.04 6.97 6.85 2kj3A16 HIS 293 HE1 0.07 -0.01 0.00 -0.04 7.75 7.77 2kj3A16 HIS 294 H 0.08 0.19 0.10 -0.55 8.41 8.24 2kj3A16 HIS 294 HA 0.09 0.07 0.64 -0.75 4.63 4.67 2kj3A16 HIS 294 HB2 -0.02 -0.01 0.02 -0.04 3.26 3.21 2kj3A16 HIS 294 HB3 -0.02 0.05 0.08 -0.04 3.20 3.26 2kj3A16 HIS 294 HD2 0.08 -0.01 0.01 -0.04 6.97 7.00 2kj3A16 HIS 294 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.71 2kj3A16 HIS 295 H -0.38 0.09 0.09 -0.55 8.41 7.67 2kj3A16 HIS 295 HA -0.08 0.27 0.74 -0.75 4.63 4.81 2kj3A16 HIS 295 HB2 -0.06 0.06 -0.10 -0.04 3.26 3.12 2kj3A16 HIS 295 HB3 -0.12 -0.00 0.08 -0.04 3.20 3.11 2kj3A16 HIS 295 HD2 -0.03 0.03 0.01 -0.04 6.97 6.94 2kj3A16 HIS 295 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69