============================================================================= 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 -8.807 28.651 -1.129 -99.200 -91.000 TYR 65 0.840 -11.279 24.917 -0.649 -99.200 -91.000 PHE 70 1.000 -21.904 18.028 -8.169 -99.200 -91.000 TRP 71 1.040 -23.271 17.607 -3.449 -99.200 -91.000 TRP6 71 1.020 -21.532 18.840 -2.487 -99.200 -91.000 HIS 74 0.900 -31.995 25.644 -8.626 -99.200 -91.000 HIS 75 0.900 -30.073 31.911 -2.367 -99.200 -91.000 HIS 76 0.900 -30.866 23.334 -2.004 -99.200 -91.000 HIS 77 0.900 -36.840 22.502 -0.143 -99.200 -91.000 HIS 78 0.900 -29.941 27.375 5.920 -99.200 -91.000 HIS 79 0.900 -38.668 26.688 6.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj3A19 MET 217 HA 0.00 0.03 0.18 -0.75 4.52 3.98 2kj3A19 MET 217 HB2 0.00 -0.12 0.14 -0.04 2.15 2.14 2kj3A19 MET 217 HB3 0.00 -0.14 0.02 -0.04 2.03 1.87 2kj3A19 MET 217 HG2 0.00 0.04 0.03 -0.04 2.63 2.66 2kj3A19 MET 217 HG3 0.00 0.04 0.05 -0.04 2.56 2.61 2kj3A19 MET 217 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 2kj3A19 LYS 218 H 0.00 0.17 0.08 -0.55 8.42 8.12 2kj3A19 LYS 218 HA 0.00 -0.01 0.27 -0.75 4.32 3.83 2kj3A19 LYS 218 HB2 0.00 -0.02 -0.13 -0.04 1.87 1.69 2kj3A19 LYS 218 HB3 0.00 0.21 0.08 -0.04 1.79 2.05 2kj3A19 LYS 218 HG2 0.00 0.03 0.14 -0.04 1.46 1.59 2kj3A19 LYS 218 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2kj3A19 LYS 218 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2kj3A19 LYS 218 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2kj3A19 LYS 218 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2kj3A19 LYS 218 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 2kj3A19 ILE 219 H 0.01 -0.03 -0.23 -0.55 8.25 7.45 2kj3A19 ILE 219 HA 0.01 -0.12 0.29 -0.75 4.18 3.61 2kj3A19 ILE 219 HB 0.01 0.19 0.18 -0.04 1.89 2.23 2kj3A19 ILE 219 HG12 0.01 0.02 -0.02 -0.04 1.49 1.46 2kj3A19 ILE 219 HG13 0.01 -0.04 0.00 -0.04 1.21 1.15 2kj3A19 ILE 219 HG23 0.01 0.00 -0.01 -0.04 0.93 0.89 2kj3A19 ILE 219 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.63 2kj3A19 ASP 220 H 0.01 -0.00 -0.09 -0.55 8.40 7.76 2kj3A19 ASP 220 HA 0.01 0.25 0.78 -0.75 4.63 4.91 2kj3A19 ASP 220 HB2 0.00 -0.04 0.12 -0.04 2.71 2.76 2kj3A19 ASP 220 HB3 0.00 0.27 -0.02 -0.04 2.70 2.91 2kj3A19 ALA 221 H 0.01 -0.10 -0.09 -0.55 8.40 7.67 2kj3A19 ALA 221 HA 0.01 0.15 0.52 -0.75 4.34 4.27 2kj3A19 ALA 221 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 2kj3A19 ILE 222 H 0.01 0.09 0.07 -0.55 8.25 7.86 2kj3A19 ILE 222 HA 0.01 0.14 0.55 -0.75 4.18 4.12 2kj3A19 ILE 222 HB 0.01 0.01 0.03 -0.04 1.89 1.90 2kj3A19 ILE 222 HG12 0.01 -0.04 -0.09 -0.04 1.49 1.32 2kj3A19 ILE 222 HG13 0.01 0.05 -0.45 -0.04 1.21 0.78 2kj3A19 ILE 222 HG23 0.01 -0.02 0.04 -0.04 0.93 0.91 2kj3A19 ILE 222 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 2kj3A19 VAL 223 H 0.01 0.20 0.15 -0.55 8.24 8.05 2kj3A19 VAL 223 HA 0.02 0.11 0.66 -0.75 4.13 4.16 2kj3A19 VAL 223 HB 0.01 0.04 -0.07 -0.04 2.12 2.07 2kj3A19 VAL 223 HG13 0.02 0.02 -0.02 -0.04 0.97 0.94 2kj3A19 VAL 223 HG23 0.02 -0.04 -0.04 -0.04 0.95 0.84 2kj3A19 GLY 224 H 0.02 0.12 -0.33 -0.55 8.43 7.69 2kj3A19 GLY 224 HA2 0.04 -0.13 0.06 -0.51 4.01 3.47 2kj3A19 GLY 224 HA3 0.04 0.23 0.58 -0.51 4.01 4.35 2kj3A19 ARG 225 H 0.02 0.57 0.25 -0.55 8.46 8.75 2kj3A19 ARG 225 HA 0.01 0.11 0.74 -0.75 4.34 4.45 2kj3A19 ARG 225 HB2 0.01 0.01 -0.14 -0.04 1.90 1.73 2kj3A19 ARG 225 HB3 0.01 0.09 -0.27 -0.04 1.80 1.59 2kj3A19 ARG 225 HG2 0.01 0.09 -0.17 -0.04 1.67 1.56 2kj3A19 ARG 225 HG3 0.01 -0.15 0.07 -0.04 1.67 1.56 2kj3A19 ARG 225 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.08 2kj3A19 ARG 225 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 2kj3A19 ASN 226 H -0.00 0.22 0.11 -0.55 8.53 8.31 2kj3A19 ASN 226 HA 0.00 0.28 1.11 -0.75 4.76 5.41 2kj3A19 ASN 226 HB2 -0.00 -0.02 -0.07 -0.04 2.88 2.74 2kj3A19 ASN 226 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 2kj3A19 ASN 226 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 2kj3A19 ASN 226 HD22 0.01 -0.06 -0.01 -0.04 7.74 7.64 2kj3A19 SER 227 H 0.00 0.84 0.40 -0.55 8.46 9.16 2kj3A19 SER 227 HA -0.00 0.19 0.97 -0.75 4.49 4.90 2kj3A19 SER 227 HB2 0.00 -0.06 0.10 -0.04 3.95 3.96 2kj3A19 SER 227 HB3 0.00 0.03 0.00 -0.04 3.93 3.92 2kj3A19 ALA 228 H -0.01 0.28 0.11 -0.55 8.40 8.24 2kj3A19 ALA 228 HA 0.00 0.17 0.96 -0.75 4.34 4.72 2kj3A19 ALA 228 HB3 -0.00 0.01 -0.14 -0.04 1.41 1.23 2kj3A19 LYS 229 H 0.00 0.63 0.24 -0.55 8.42 8.74 2kj3A19 LYS 229 HA -0.00 0.07 0.67 -0.75 4.32 4.30 2kj3A19 LYS 229 HB2 0.00 -0.05 0.18 -0.04 1.87 1.96 2kj3A19 LYS 229 HB3 0.00 0.30 0.48 -0.04 1.79 2.53 2kj3A19 LYS 229 HG2 0.00 -0.03 0.05 -0.04 1.46 1.45 2kj3A19 LYS 229 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 2kj3A19 LYS 229 HD2 0.00 0.08 -0.03 -0.04 1.69 1.70 2kj3A19 LYS 229 HD3 0.00 0.00 -0.41 -0.04 1.68 1.23 2kj3A19 LYS 229 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 2kj3A19 LYS 229 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2kj3A19 ASP 230 H 0.00 0.53 0.23 -0.55 8.40 8.62 2kj3A19 ASP 230 HA -0.00 0.20 0.96 -0.75 4.63 5.04 2kj3A19 ASP 230 HB2 0.00 0.05 -0.12 -0.04 2.71 2.61 2kj3A19 ASP 230 HB3 0.00 -0.00 0.10 -0.04 2.70 2.76 2kj3A19 ILE 231 H -0.00 0.28 0.10 -0.55 8.25 8.08 2kj3A19 ILE 231 HA 0.01 0.13 0.90 -0.75 4.18 4.47 2kj3A19 ILE 231 HB -0.01 0.02 0.08 -0.04 1.89 1.94 2kj3A19 ILE 231 HG12 -0.01 0.01 -0.29 -0.04 1.49 1.16 2kj3A19 ILE 231 HG13 -0.02 0.02 -0.13 -0.04 1.21 1.04 2kj3A19 ILE 231 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.65 2kj3A19 ILE 231 HD13 0.00 0.03 -0.27 -0.04 0.88 0.60 2kj3A19 ARG 232 H 0.02 0.76 0.25 -0.55 8.46 8.94 2kj3A19 ARG 232 HA 0.01 0.20 1.06 -0.75 4.34 4.85 2kj3A19 ARG 232 HB2 0.01 -0.00 -0.08 -0.04 1.90 1.78 2kj3A19 ARG 232 HB3 0.01 -0.01 0.27 -0.04 1.80 2.03 2kj3A19 ARG 232 HG2 0.01 -0.03 -0.23 -0.04 1.67 1.38 2kj3A19 ARG 232 HG3 0.01 0.05 -0.03 -0.04 1.67 1.66 2kj3A19 ARG 232 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2kj3A19 ARG 232 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 2kj3A19 THR 233 H 0.01 0.31 0.11 -0.55 8.28 8.16 2kj3A19 THR 233 HA 0.03 0.11 0.99 -0.75 4.39 4.76 2kj3A19 THR 233 HB 0.03 -0.01 -0.22 -0.04 4.32 4.08 2kj3A19 THR 233 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 2kj3A19 GLU 234 H 0.02 0.34 0.18 -0.55 8.60 8.59 2kj3A19 GLU 234 HA 0.01 0.22 0.84 -0.75 4.29 4.61 2kj3A19 GLU 234 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 2kj3A19 GLU 234 HB3 0.01 -0.05 0.14 -0.04 1.99 2.04 2kj3A19 GLU 234 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 2kj3A19 GLU 234 HG3 0.01 -0.08 -0.45 -0.04 2.34 1.78 2kj3A19 GLU 235 H 0.01 0.19 0.14 -0.55 8.60 8.39 2kj3A19 GLU 235 HA 0.01 0.06 0.43 -0.75 4.29 4.03 2kj3A19 GLU 235 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 2kj3A19 GLU 235 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 2kj3A19 GLU 235 HG2 0.01 0.08 0.06 -0.04 2.34 2.44 2kj3A19 GLU 235 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18 2kj3A19 ARG 236 H 0.02 0.51 0.41 -0.55 8.46 8.84 2kj3A19 ARG 236 HA 0.02 0.17 0.76 -0.75 4.34 4.54 2kj3A19 ARG 236 HB2 0.01 -0.05 -0.18 -0.04 1.90 1.64 2kj3A19 ARG 236 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 2kj3A19 ARG 236 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 2kj3A19 ARG 236 HG3 0.01 0.16 -0.30 -0.04 1.67 1.49 2kj3A19 ARG 236 HD2 0.01 -0.09 -0.18 -0.04 3.22 2.92 2kj3A19 ARG 236 HD3 0.01 -0.03 -0.14 -0.04 3.22 3.01 2kj3A19 ALA 237 H 0.02 0.16 -0.10 -0.55 8.40 7.94 2kj3A19 ALA 237 HA 0.04 0.23 0.62 -0.75 4.34 4.48 2kj3A19 ALA 237 HB3 0.04 -0.05 -0.01 -0.04 1.41 1.35 2kj3A19 ARG 238 H 0.08 0.74 0.31 -0.55 8.46 9.03 2kj3A19 ARG 238 HA 0.09 0.13 0.80 -0.75 4.34 4.61 2kj3A19 ARG 238 HB2 0.15 -0.12 0.05 -0.04 1.90 1.94 2kj3A19 ARG 238 HB3 0.20 -0.01 0.02 -0.04 1.80 1.96 2kj3A19 ARG 238 HG2 0.03 0.21 0.01 -0.04 1.67 1.88 2kj3A19 ARG 238 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2kj3A19 ARG 238 HD2 0.04 -0.08 -0.10 -0.04 3.22 3.03 2kj3A19 ARG 238 HD3 0.04 0.11 -0.61 -0.04 3.22 2.72 2kj3A19 VAL 239 H 0.05 0.26 0.11 -0.55 8.24 8.11 2kj3A19 VAL 239 HA 0.11 0.26 1.04 -0.75 4.13 4.79 2kj3A19 VAL 239 HB -0.04 0.02 -0.08 -0.04 2.12 1.98 2kj3A19 VAL 239 HG13 0.05 -0.02 -0.35 -0.04 0.97 0.60 2kj3A19 VAL 239 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.71 2kj3A19 GLN 240 H -0.31 0.72 0.35 -0.55 8.47 8.69 2kj3A19 GLN 240 HA -0.46 0.20 0.89 -0.75 4.36 4.25 2kj3A19 GLN 240 HB2 -1.80 0.05 -0.15 -0.04 2.15 0.21 2kj3A19 GLN 240 HB3 -1.07 -0.07 0.06 -0.04 2.02 0.90 2kj3A19 GLN 240 HG2 -0.61 -0.09 -0.22 -0.04 2.40 1.44 2kj3A19 GLN 240 HG3 -0.40 -0.02 -0.52 -0.04 2.39 1.41 2kj3A19 GLN 240 HE21 -0.23 -0.11 -0.56 -0.04 6.97 6.03 2kj3A19 GLN 240 HE22 -0.20 0.07 -0.15 -0.04 7.69 7.37 2kj3A19 LEU 241 H -0.22 0.27 0.06 -0.55 8.37 7.94 2kj3A19 LEU 241 HA -0.12 0.36 1.00 -0.75 4.35 4.83 2kj3A19 LEU 241 HB2 -0.09 -0.04 -0.13 -0.04 1.64 1.34 2kj3A19 LEU 241 HB3 -0.09 -0.00 0.12 -0.04 1.64 1.63 2kj3A19 LEU 241 HG -0.05 -0.01 -0.03 -0.04 1.64 1.52 2kj3A19 LEU 241 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 2kj3A19 LEU 241 HD23 -0.04 0.05 0.02 -0.04 0.89 0.87 2kj3A19 GLY 242 H -0.11 0.63 0.26 -0.55 8.43 8.66 2kj3A19 GLY 242 HA2 -0.08 0.04 0.31 -0.51 4.01 3.77 2kj3A19 GLY 242 HA3 -0.10 0.18 1.00 -0.51 4.01 4.58 2kj3A19 ASN 243 H -0.10 0.27 0.15 -0.55 8.53 8.30 2kj3A19 ASN 243 HA -0.17 0.24 1.07 -0.75 4.76 5.14 2kj3A19 ASN 243 HB2 -0.09 -0.00 -0.07 -0.04 2.88 2.68 2kj3A19 ASN 243 HB3 -0.07 0.01 0.10 -0.04 2.79 2.79 2kj3A19 ASN 243 HD21 -0.18 -0.03 -0.04 -0.04 7.03 6.74 2kj3A19 ASN 243 HD22 -0.25 -0.02 -0.14 -0.04 7.74 7.29 2kj3A19 VAL 244 H -0.21 0.84 0.35 -0.55 8.24 8.67 2kj3A19 VAL 244 HA -0.10 0.21 0.93 -0.75 4.13 4.42 2kj3A19 VAL 244 HB -0.14 -0.09 0.12 -0.04 2.12 1.97 2kj3A19 VAL 244 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.63 2kj3A19 VAL 244 HG23 -0.23 0.02 -0.25 -0.04 0.95 0.44 2kj3A19 VAL 245 H -0.03 0.29 0.09 -0.55 8.24 8.05 2kj3A19 VAL 245 HA 0.06 0.09 1.12 -0.75 4.13 4.65 2kj3A19 VAL 245 HB 0.04 0.02 0.14 -0.04 2.12 2.28 2kj3A19 VAL 245 HG13 0.11 0.04 -0.05 -0.04 0.97 1.03 2kj3A19 VAL 245 HG23 0.09 0.01 -0.16 -0.04 0.95 0.85 2kj3A19 THR 246 H 0.08 0.65 0.30 -0.55 8.28 8.76 2kj3A19 THR 246 HA 0.03 0.19 0.70 -0.75 4.39 4.56 2kj3A19 THR 246 HB 0.08 -0.01 0.21 -0.04 4.32 4.56 2kj3A19 THR 246 HG23 0.06 -0.01 0.04 -0.04 1.22 1.27 2kj3A19 ALA 247 H 0.03 0.18 0.16 -0.55 8.40 8.22 2kj3A19 ALA 247 HA 0.04 0.13 0.37 -0.75 4.34 4.13 2kj3A19 ALA 247 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2kj3A19 ALA 248 H 0.05 0.01 -0.16 -0.55 8.40 7.75 2kj3A19 ALA 248 HA 0.04 0.10 0.23 -0.75 4.34 3.96 2kj3A19 ALA 248 HB3 0.05 0.00 0.00 -0.04 1.41 1.43 2kj3A19 ALA 249 H 0.07 0.13 -0.51 -0.55 8.40 7.55 2kj3A19 ALA 249 HA 0.07 0.06 0.21 -0.75 4.34 3.92 2kj3A19 ALA 249 HB3 0.11 -0.03 -0.27 -0.04 1.41 1.17 2kj3A19 LEU 250 H 0.06 0.19 -0.21 -0.55 8.37 7.86 2kj3A19 LEU 250 HA 0.04 0.00 0.34 -0.75 4.35 3.98 2kj3A19 LEU 250 HB2 0.03 0.02 -0.01 -0.04 1.64 1.64 2kj3A19 LEU 250 HB3 0.02 0.19 0.23 -0.04 1.64 2.04 2kj3A19 LEU 250 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 2kj3A19 LEU 250 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2kj3A19 LEU 250 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2kj3A19 HIS 251 H 0.12 0.05 0.02 -0.55 8.41 8.05 2kj3A19 HIS 251 HA -0.09 0.14 0.55 -0.75 4.63 4.48 2kj3A19 HIS 251 HB2 -0.08 -0.07 -0.01 -0.04 3.26 3.06 2kj3A19 HIS 251 HB3 -0.01 0.01 0.03 -0.04 3.20 3.18 2kj3A19 HIS 251 HD2 -0.50 0.01 -0.02 -0.04 6.97 6.42 2kj3A19 HIS 251 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 2kj3A19 GLY 252 H -0.68 0.10 0.02 -0.55 8.43 7.33 2kj3A19 GLY 252 HA2 -0.13 0.20 0.62 -0.51 4.01 4.18 2kj3A19 GLY 252 HA3 -0.16 -0.02 0.36 -0.51 4.01 3.68 2kj3A19 GLY 253 H -0.14 0.15 0.06 -0.55 8.43 7.96 2kj3A19 GLY 253 HA2 -0.17 0.20 0.73 -0.51 4.01 4.26 2kj3A19 GLY 253 HA3 -0.09 0.04 0.34 -0.51 4.01 3.79 2kj3A19 ILE 254 H -0.15 0.10 0.04 -0.55 8.25 7.69 2kj3A19 ILE 254 HA -0.05 0.19 1.12 -0.75 4.18 4.70 2kj3A19 ILE 254 HB -0.04 0.03 0.01 -0.04 1.89 1.86 2kj3A19 ILE 254 HG12 -0.09 -0.15 0.09 -0.04 1.49 1.30 2kj3A19 ILE 254 HG13 -0.07 0.03 0.11 -0.04 1.21 1.23 2kj3A19 ILE 254 HG23 -0.04 -0.00 -0.03 -0.04 0.93 0.81 2kj3A19 ILE 254 HD13 -0.04 0.02 0.00 -0.04 0.88 0.82 2kj3A19 ARG 255 H -0.03 0.13 0.10 -0.55 8.46 8.10 2kj3A19 ARG 255 HA -0.01 0.04 0.27 -0.75 4.34 3.88 2kj3A19 ARG 255 HB2 -0.02 0.20 -0.01 -0.04 1.90 2.03 2kj3A19 ARG 255 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 2kj3A19 ARG 255 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.63 2kj3A19 ARG 255 HG3 -0.01 0.00 0.03 -0.04 1.67 1.66 2kj3A19 ARG 255 HD2 -0.02 0.03 -0.22 -0.04 3.22 2.97 2kj3A19 ARG 255 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 2kj3A19 ILE 256 H 0.00 0.18 0.04 -0.55 8.25 7.92 2kj3A19 ILE 256 HA 0.01 0.18 0.92 -0.75 4.18 4.53 2kj3A19 ILE 256 HB 0.01 0.04 -0.01 -0.04 1.89 1.89 2kj3A19 ILE 256 HG12 0.03 -0.05 -0.44 -0.04 1.49 0.99 2kj3A19 ILE 256 HG13 0.04 -0.02 -0.01 -0.04 1.21 1.17 2kj3A19 ILE 256 HG23 0.01 -0.00 0.04 -0.04 0.93 0.94 2kj3A19 ILE 256 HD13 0.02 0.03 -0.05 -0.04 0.88 0.85 2kj3A19 SER 257 H 0.04 0.20 -0.03 -0.55 8.46 8.12 2kj3A19 SER 257 HA 0.03 0.16 0.56 -0.75 4.49 4.48 2kj3A19 SER 257 HB2 0.05 -0.03 0.04 -0.04 3.95 3.97 2kj3A19 SER 257 HB3 0.01 -0.00 0.02 -0.04 3.93 3.92 2kj3A19 ASP 258 H 0.09 0.09 -0.06 -0.55 8.40 7.97 2kj3A19 ASP 258 HA 0.10 0.17 1.03 -0.75 4.63 5.17 2kj3A19 ASP 258 HB2 0.22 0.01 -0.01 -0.04 2.71 2.88 2kj3A19 ASP 258 HB3 0.13 0.07 0.14 -0.04 2.70 3.00 2kj3A19 GLN 259 H 0.05 0.29 0.08 -0.55 8.47 8.35 2kj3A19 GLN 259 HA 0.03 0.22 0.62 -0.75 4.36 4.47 2kj3A19 GLN 259 HB2 0.03 0.03 -0.00 -0.04 2.15 2.17 2kj3A19 GLN 259 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 2kj3A19 GLN 259 HG2 0.03 0.03 -0.14 -0.04 2.40 2.28 2kj3A19 GLN 259 HG3 0.03 0.03 -0.48 -0.04 2.39 1.94 2kj3A19 GLN 259 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2kj3A19 GLN 259 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2kj3A19 THR 260 H 0.05 0.05 -0.11 -0.55 8.28 7.72 2kj3A19 THR 260 HA 0.03 0.13 0.43 -0.75 4.39 4.23 2kj3A19 THR 260 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 2kj3A19 THR 260 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 2kj3A19 THR 261 H 0.02 0.25 0.22 -0.55 8.28 8.23 2kj3A19 THR 261 HA 0.02 0.35 1.08 -0.75 4.39 5.09 2kj3A19 THR 261 HB 0.01 0.03 0.07 -0.04 4.32 4.39 2kj3A19 THR 261 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2kj3A19 ASN 262 H 0.01 0.73 0.21 -0.55 8.53 8.94 2kj3A19 ASN 262 HA 0.01 0.18 1.04 -0.75 4.76 5.25 2kj3A19 ASN 262 HB2 0.02 -0.04 -0.15 -0.04 2.88 2.67 2kj3A19 ASN 262 HB3 0.01 -0.05 0.12 -0.04 2.79 2.83 2kj3A19 ASN 262 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 2kj3A19 ASN 262 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 2kj3A19 SER 263 H 0.01 0.24 0.13 -0.55 8.46 8.30 2kj3A19 SER 263 HA 0.01 0.29 1.10 -0.75 4.49 5.13 2kj3A19 SER 263 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 2kj3A19 SER 263 HB3 0.01 0.03 -0.04 -0.04 3.93 3.88 2kj3A19 VAL 264 H 0.01 0.72 0.30 -0.55 8.24 8.72 2kj3A19 VAL 264 HA 0.01 0.19 1.07 -0.75 4.13 4.65 2kj3A19 VAL 264 HB 0.02 0.02 -0.07 -0.04 2.12 2.05 2kj3A19 VAL 264 HG13 0.01 0.04 -0.01 -0.04 0.97 0.97 2kj3A19 VAL 264 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 2kj3A19 GLU 265 H 0.01 0.17 0.14 -0.55 8.60 8.38 2kj3A19 GLU 265 HA 0.01 0.12 0.73 -0.75 4.29 4.39 2kj3A19 GLU 265 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2kj3A19 GLU 265 HB3 0.01 -0.05 0.24 -0.04 1.99 2.15 2kj3A19 GLU 265 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2kj3A19 GLU 265 HG3 0.01 0.02 -0.12 -0.04 2.34 2.20 2kj3A19 THR 266 H 0.01 0.16 0.15 -0.55 8.28 8.05 2kj3A19 THR 266 HA 0.01 0.30 1.03 -0.75 4.39 4.98 2kj3A19 THR 266 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 2kj3A19 THR 266 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 2kj3A19 VAL 267 H 0.01 0.65 0.23 -0.55 8.24 8.59 2kj3A19 VAL 267 HA 0.02 0.18 0.91 -0.75 4.13 4.50 2kj3A19 VAL 267 HB 0.04 0.03 0.01 -0.04 2.12 2.16 2kj3A19 VAL 267 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 2kj3A19 VAL 267 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 2kj3A19 VAL 268 H 0.03 0.23 0.09 -0.55 8.24 8.03 2kj3A19 VAL 268 HA 0.02 0.28 1.08 -0.75 4.13 4.75 2kj3A19 VAL 268 HB 0.02 0.04 -0.06 -0.04 2.12 2.07 2kj3A19 VAL 268 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 2kj3A19 VAL 268 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 2kj3A19 GLY 269 H 0.03 0.76 0.28 -0.55 8.43 8.96 2kj3A19 GLY 269 HA2 0.04 0.16 1.00 -0.51 4.01 4.69 2kj3A19 GLY 269 HA3 0.04 0.00 0.34 -0.51 4.01 3.88 2kj3A19 LYS 270 H 0.03 0.25 0.15 -0.55 8.42 8.29 2kj3A19 LYS 270 HA 0.02 0.14 0.82 -0.75 4.32 4.55 2kj3A19 LYS 270 HB2 0.02 0.02 0.03 -0.04 1.87 1.89 2kj3A19 LYS 270 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 2kj3A19 LYS 270 HG2 0.02 -0.04 -0.45 -0.04 1.46 0.94 2kj3A19 LYS 270 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 2kj3A19 LYS 270 HD2 0.01 0.05 0.03 -0.04 1.69 1.73 2kj3A19 LYS 270 HD3 0.01 0.01 -0.10 -0.04 1.68 1.56 2kj3A19 LYS 270 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2kj3A19 LYS 270 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2kj3A19 GLY 271 H 0.01 0.11 0.08 -0.55 8.43 8.09 2kj3A19 GLY 271 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 2kj3A19 GLY 271 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 2kj3A19 GLU 272 H 0.01 0.15 0.14 -0.55 8.60 8.36 2kj3A19 GLU 272 HA 0.02 0.29 0.34 -0.75 4.29 4.18 2kj3A19 GLU 272 HB2 0.01 -0.05 0.18 -0.04 2.09 2.19 2kj3A19 GLU 272 HB3 0.01 0.05 0.22 -0.04 1.99 2.23 2kj3A19 GLU 272 HG2 0.01 -0.08 -0.07 -0.04 2.34 2.16 2kj3A19 GLU 272 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 2kj3A19 SER 273 H 0.03 0.26 -0.53 -0.55 8.46 7.68 2kj3A19 SER 273 HA 0.05 0.09 0.44 -0.75 4.49 4.32 2kj3A19 SER 273 HB2 0.05 -0.08 -0.01 -0.04 3.95 3.87 2kj3A19 SER 273 HB3 0.07 0.04 0.00 -0.04 3.93 4.00 2kj3A19 ARG 274 H 0.12 0.21 0.22 -0.55 8.46 8.45 2kj3A19 ARG 274 HA 0.12 0.37 0.81 -0.75 4.34 4.88 2kj3A19 ARG 274 HB2 0.25 -0.04 0.16 -0.04 1.90 2.23 2kj3A19 ARG 274 HB3 -0.27 -0.09 -0.07 -0.04 1.80 1.33 2kj3A19 ARG 274 HG2 -0.28 0.07 0.04 -0.04 1.67 1.46 2kj3A19 ARG 274 HG3 -0.17 0.03 0.03 -0.04 1.67 1.51 2kj3A19 ARG 274 HD2 0.01 0.08 -0.54 -0.04 3.22 2.73 2kj3A19 ARG 274 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 2kj3A19 VAL 275 H 0.34 0.66 0.26 -0.55 8.24 8.95 2kj3A19 VAL 275 HA 0.37 0.16 0.90 -0.75 4.13 4.80 2kj3A19 VAL 275 HB 0.11 -0.05 -0.00 -0.04 2.12 2.13 2kj3A19 VAL 275 HG13 0.11 0.00 -0.19 -0.04 0.97 0.85 2kj3A19 VAL 275 HG23 0.12 0.02 -0.29 -0.04 0.95 0.76 2kj3A19 LEU 276 H 0.44 0.25 0.09 -0.55 8.37 8.61 2kj3A19 LEU 276 HA -0.14 0.29 1.31 -0.75 4.35 5.05 2kj3A19 LEU 276 HB2 -0.40 -0.06 -0.14 -0.04 1.64 1.00 2kj3A19 LEU 276 HB3 0.24 0.01 0.01 -0.04 1.64 1.87 2kj3A19 LEU 276 HG -0.45 0.02 -0.21 -0.04 1.64 0.95 2kj3A19 LEU 276 HD13 -0.44 -0.04 -0.16 -0.04 0.93 0.25 2kj3A19 LEU 276 HD23 -0.08 0.03 -0.65 -0.04 0.89 0.16 2kj3A19 ILE 277 H -0.09 0.93 0.21 -0.55 8.25 8.76 2kj3A19 ILE 277 HA 0.03 0.16 0.97 -0.75 4.18 4.58 2kj3A19 ILE 277 HB -0.04 -0.01 0.19 -0.04 1.89 1.99 2kj3A19 ILE 277 HG12 0.01 0.00 -0.13 -0.04 1.49 1.33 2kj3A19 ILE 277 HG13 0.04 0.02 -0.27 -0.04 1.21 0.96 2kj3A19 ILE 277 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 2kj3A19 ILE 277 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 2kj3A19 GLY 278 H 0.00 0.31 0.05 -0.55 8.43 8.25 2kj3A19 GLY 278 HA2 -0.04 -0.00 0.28 -0.51 4.01 3.74 2kj3A19 GLY 278 HA3 -0.08 0.41 0.86 -0.51 4.01 4.69 2kj3A19 ASN 279 H -0.13 0.57 0.35 -0.55 8.53 8.77 2kj3A19 ASN 279 HA -0.13 0.20 1.02 -0.75 4.76 5.09 2kj3A19 ASN 279 HB2 -0.30 -0.01 0.08 -0.04 2.88 2.60 2kj3A19 ASN 279 HB3 -0.65 0.02 -0.05 -0.04 2.79 2.07 2kj3A19 ASN 279 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 2kj3A19 ASN 279 HD22 0.02 0.02 -0.11 -0.04 7.74 7.63 2kj3A19 GLU 280 H -0.19 0.29 0.18 -0.55 8.60 8.33 2kj3A19 GLU 280 HA -0.19 0.34 1.04 -0.75 4.29 4.72 2kj3A19 GLU 280 HB2 0.11 0.05 -0.15 -0.04 2.09 2.06 2kj3A19 GLU 280 HB3 0.16 0.01 0.05 -0.04 1.99 2.17 2kj3A19 GLU 280 HG2 -0.00 0.04 0.01 -0.04 2.34 2.36 2kj3A19 GLU 280 HG3 0.40 0.01 -0.08 -0.04 2.34 2.62 2kj3A19 TYR 281 H -0.07 0.71 0.38 -0.55 8.29 8.76 2kj3A19 TYR 281 HA 0.02 0.23 1.08 -0.75 4.56 5.14 2kj3A19 TYR 281 HB2 -0.08 -0.03 0.21 -0.04 3.06 3.12 2kj3A19 TYR 281 HB3 -0.02 0.05 0.00 -0.04 2.98 2.98 2kj3A19 TYR 281 HD2 -0.20 0.04 -0.03 -0.04 7.15 6.92 2kj3A19 TYR 281 HE2 -0.20 0.03 -0.09 -0.04 6.85 6.55 2kj3A19 GLY 282 H 0.18 0.32 -0.01 -0.55 8.43 8.36 2kj3A19 GLY 282 HA2 0.10 0.12 0.31 -0.51 4.01 4.03 2kj3A19 GLY 282 HA3 0.11 0.04 0.74 -0.51 4.01 4.39 2kj3A19 GLY 283 H 0.15 -0.03 -0.17 -0.55 8.43 7.84 2kj3A19 GLY 283 HA2 0.12 0.05 0.24 -0.51 4.01 3.91 2kj3A19 GLY 283 HA3 0.08 0.29 0.85 -0.51 4.01 4.73 2kj3A19 LYS 284 H 0.21 -0.19 -0.03 -0.55 8.42 7.86 2kj3A19 LYS 284 HA 0.19 0.28 0.81 -0.75 4.32 4.84 2kj3A19 LYS 284 HB2 0.12 -0.09 -0.30 -0.04 1.87 1.56 2kj3A19 LYS 284 HB3 0.13 0.03 -0.01 -0.04 1.79 1.90 2kj3A19 LYS 284 HG2 0.13 0.07 -0.03 -0.04 1.46 1.58 2kj3A19 LYS 284 HG3 0.10 -0.04 -0.07 -0.04 1.46 1.40 2kj3A19 LYS 284 HD2 0.12 0.16 -0.09 -0.04 1.69 1.84 2kj3A19 LYS 284 HD3 0.21 -0.07 0.05 -0.04 1.68 1.84 2kj3A19 LYS 284 HE2 0.22 -0.06 -0.02 -0.04 2.99 3.09 2kj3A19 LYS 284 HE3 0.11 -0.05 -0.12 -0.04 2.99 2.88 2kj3A19 GLY 285 H 0.20 -0.05 0.07 -0.55 8.43 8.10 2kj3A19 GLY 285 HA2 0.05 0.02 0.24 -0.51 4.01 3.82 2kj3A19 GLY 285 HA3 0.24 0.07 0.33 -0.51 4.01 4.14 2kj3A19 PHE 286 H -0.37 0.13 0.07 -0.55 8.34 7.62 2kj3A19 PHE 286 HA -0.14 0.22 0.55 -0.75 4.62 4.50 2kj3A19 PHE 286 HB2 -0.21 0.07 -0.01 -0.04 3.15 2.96 2kj3A19 PHE 286 HB3 -0.32 -0.06 -0.08 -0.04 3.06 2.56 2kj3A19 PHE 286 HD2 -0.74 -0.05 -0.13 -0.04 7.28 6.32 2kj3A19 PHE 286 HE2 -0.51 -0.05 -0.47 -0.04 7.38 6.32 2kj3A19 PHE 286 HZ -0.19 0.03 -0.33 -0.04 7.32 6.80 2kj3A19 TRP 287 H -0.13 0.05 -0.14 -0.55 7.97 7.21 2kj3A19 TRP 287 HA -0.75 0.05 0.24 -0.75 4.62 3.41 2kj3A19 TRP 287 HB2 -0.11 0.11 0.03 -0.04 3.23 3.23 2kj3A19 TRP 287 HB3 -0.17 0.04 0.03 -0.04 3.23 3.10 2kj3A19 TRP 287 HD1 -0.17 0.06 -0.07 -0.04 7.22 7.01 2kj3A19 TRP 287 HE1 0.10 -0.02 -0.14 -0.04 10.20 10.10 2kj3A19 TRP 287 HE3 0.03 0.49 0.03 -0.04 7.59 8.09 2kj3A19 TRP 287 HZ2 0.10 0.04 -0.01 -0.04 7.44 7.52 2kj3A19 TRP 287 HZ3 0.06 -0.14 -0.31 -0.04 7.13 6.70 2kj3A19 TRP 287 HH2 0.05 0.00 -0.09 -0.04 7.19 7.11 2kj3A19 ASP 288 H 0.01 0.22 -0.48 -0.55 8.40 7.61 2kj3A19 ASP 288 HA -0.11 0.10 0.28 -0.75 4.63 4.15 2kj3A19 ASP 288 HB2 -0.27 0.20 0.03 -0.04 2.71 2.64 2kj3A19 ASP 288 HB3 -0.51 -0.00 -0.06 -0.04 2.70 2.08 2kj3A19 ASN 289 H -0.21 0.17 0.03 -0.55 8.53 7.97 2kj3A19 ASN 289 HA -0.12 0.21 0.66 -0.75 4.76 4.76 2kj3A19 ASN 289 HB2 -0.16 0.02 -0.03 -0.04 2.88 2.67 2kj3A19 ASN 289 HB3 -0.40 0.01 0.05 -0.04 2.79 2.41 2kj3A19 ASN 289 HD21 -0.09 0.01 -0.01 -0.04 7.03 6.90 2kj3A19 ASN 289 HD22 -0.07 -0.01 0.01 -0.04 7.74 7.62 2kj3A19 HIS 290 H -0.05 0.10 -0.28 -0.55 8.41 7.64 2kj3A19 HIS 290 HA -0.07 0.22 0.85 -0.75 4.63 4.88 2kj3A19 HIS 290 HB2 0.05 -0.04 -0.19 -0.04 3.26 3.04 2kj3A19 HIS 290 HB3 0.03 0.08 -0.08 -0.04 3.20 3.19 2kj3A19 HIS 290 HD2 -0.01 0.04 -0.06 -0.04 6.97 6.89 2kj3A19 HIS 290 HE1 -0.03 0.04 -0.05 -0.04 7.75 7.67 2kj3A19 HIS 291 H 0.06 0.19 0.02 -0.55 8.41 8.14 2kj3A19 HIS 291 HA 0.14 0.12 0.81 -0.75 4.63 4.94 2kj3A19 HIS 291 HB2 0.05 0.01 0.20 -0.04 3.26 3.48 2kj3A19 HIS 291 HB3 0.03 0.04 0.05 -0.04 3.20 3.28 2kj3A19 HIS 291 HD2 0.04 0.03 -0.04 -0.04 6.97 6.95 2kj3A19 HIS 291 HE1 0.02 0.01 -0.01 -0.04 7.75 7.71 2kj3A19 HIS 292 H 0.43 0.27 -0.22 -0.55 8.41 8.35 2kj3A19 HIS 292 HA -0.02 0.20 0.63 -0.75 4.63 4.69 2kj3A19 HIS 292 HB2 0.22 0.05 -0.03 -0.04 3.26 3.46 2kj3A19 HIS 292 HB3 0.14 -0.05 -0.13 -0.04 3.20 3.12 2kj3A19 HIS 292 HD2 0.18 0.04 -0.00 -0.04 6.97 7.14 2kj3A19 HIS 292 HE1 0.11 0.05 -0.02 -0.04 7.75 7.85 2kj3A19 HIS 293 H -0.86 0.15 -0.05 -0.55 8.41 7.11 2kj3A19 HIS 293 HA -0.03 0.24 0.92 -0.75 4.63 5.00 2kj3A19 HIS 293 HB2 -0.07 -0.02 0.11 -0.04 3.26 3.25 2kj3A19 HIS 293 HB3 -0.02 0.03 0.05 -0.04 3.20 3.21 2kj3A19 HIS 293 HD2 0.15 -0.08 -0.20 -0.04 6.97 6.79 2kj3A19 HIS 293 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2kj3A19 HIS 294 H 0.04 0.29 -0.25 -0.55 8.41 7.94 2kj3A19 HIS 294 HA -0.02 0.16 0.67 -0.75 4.63 4.69 2kj3A19 HIS 294 HB2 -0.05 0.01 -0.00 -0.04 3.26 3.18 2kj3A19 HIS 294 HB3 -0.03 0.01 0.12 -0.04 3.20 3.26 2kj3A19 HIS 294 HD2 -0.01 0.03 0.04 -0.04 6.97 6.98 2kj3A19 HIS 294 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2kj3A19 HIS 295 H -0.00 0.25 -0.25 -0.55 8.41 7.87 2kj3A19 HIS 295 HA -0.10 0.18 0.40 -0.75 4.63 4.36 2kj3A19 HIS 295 HB2 -0.02 0.11 -0.34 -0.04 3.26 2.97 2kj3A19 HIS 295 HB3 0.01 -0.01 -0.09 -0.04 3.20 3.07 2kj3A19 HIS 295 HD2 -0.02 0.04 0.04 -0.04 6.97 6.99 2kj3A19 HIS 295 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70