============================================================================= 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 -8.380 35.072 -3.959 -99.200 -91.000 TYR 65 0.840 -10.682 25.092 -1.443 -99.200 -91.000 PHE 70 1.000 -21.612 18.285 -7.725 -99.200 -91.000 TRP 71 1.040 -24.151 18.503 -3.307 -99.200 -91.000 TRP6 71 1.020 -21.907 18.278 -2.723 -99.200 -91.000 HIS 74 0.900 -34.182 24.784 1.392 -99.200 -91.000 HIS 75 0.900 -33.324 18.422 1.961 -99.200 -91.000 HIS 76 0.900 -34.284 20.468 -6.766 -99.200 -91.000 HIS 77 0.900 -38.449 14.996 -3.755 -99.200 -91.000 HIS 78 0.900 -38.861 19.691 1.638 -99.200 -91.000 HIS 79 0.900 -42.086 15.093 -0.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj3A13 MET 217 HA 0.00 -0.03 0.16 -0.75 4.52 3.90 2kj3A13 MET 217 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 2kj3A13 MET 217 HB3 0.00 -0.00 0.04 -0.04 2.03 2.03 2kj3A13 MET 217 HG2 0.00 0.00 -0.01 -0.04 2.63 2.59 2kj3A13 MET 217 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 2kj3A13 MET 217 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2kj3A13 LYS 218 H 0.00 0.23 0.00 -0.55 8.42 8.10 2kj3A13 LYS 218 HA 0.00 0.16 0.87 -0.75 4.32 4.59 2kj3A13 LYS 218 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2kj3A13 LYS 218 HB3 0.00 -0.01 0.21 -0.04 1.79 1.95 2kj3A13 LYS 218 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.28 2kj3A13 LYS 218 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 2kj3A13 LYS 218 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2kj3A13 LYS 218 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2kj3A13 LYS 218 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2kj3A13 LYS 218 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2kj3A13 ILE 219 H 0.00 0.34 0.10 -0.55 8.25 8.14 2kj3A13 ILE 219 HA 0.00 0.19 0.87 -0.75 4.18 4.49 2kj3A13 ILE 219 HB 0.00 -0.03 -0.12 -0.04 1.89 1.70 2kj3A13 ILE 219 HG12 0.00 0.08 -0.15 -0.04 1.49 1.38 2kj3A13 ILE 219 HG13 0.00 -0.07 -0.10 -0.04 1.21 1.00 2kj3A13 ILE 219 HG23 0.00 0.01 -0.23 -0.04 0.93 0.67 2kj3A13 ILE 219 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 2kj3A13 ASP 220 H 0.00 0.25 0.01 -0.55 8.40 8.12 2kj3A13 ASP 220 HA 0.00 0.16 0.87 -0.75 4.63 4.90 2kj3A13 ASP 220 HB2 0.00 0.03 0.05 -0.04 2.71 2.76 2kj3A13 ASP 220 HB3 0.00 0.03 0.23 -0.04 2.70 2.92 2kj3A13 ALA 221 H 0.00 0.24 -0.09 -0.55 8.40 8.01 2kj3A13 ALA 221 HA 0.00 0.14 0.27 -0.75 4.34 4.00 2kj3A13 ALA 221 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2kj3A13 ILE 222 H 0.01 0.07 -0.59 -0.55 8.25 7.19 2kj3A13 ILE 222 HA 0.01 0.15 1.20 -0.75 4.18 4.78 2kj3A13 ILE 222 HB 0.01 0.30 0.11 -0.04 1.89 2.27 2kj3A13 ILE 222 HG12 0.01 0.02 0.12 -0.04 1.49 1.59 2kj3A13 ILE 222 HG13 0.01 0.00 0.05 -0.04 1.21 1.23 2kj3A13 ILE 222 HG23 0.01 -0.04 0.04 -0.04 0.93 0.90 2kj3A13 ILE 222 HD13 0.01 -0.05 -0.01 -0.04 0.88 0.79 2kj3A13 VAL 223 H 0.01 0.28 0.17 -0.55 8.24 8.15 2kj3A13 VAL 223 HA 0.01 0.16 0.79 -0.75 4.13 4.34 2kj3A13 VAL 223 HB 0.01 -0.03 -0.07 -0.04 2.12 1.99 2kj3A13 VAL 223 HG13 0.01 0.01 -0.24 -0.04 0.97 0.70 2kj3A13 VAL 223 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 2kj3A13 GLY 224 H 0.02 0.18 0.02 -0.55 8.43 8.09 2kj3A13 GLY 224 HA2 0.03 0.15 0.34 -0.51 4.01 4.02 2kj3A13 GLY 224 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 2kj3A13 ARG 225 H 0.01 0.52 -0.46 -0.55 8.46 7.98 2kj3A13 ARG 225 HA 0.01 0.20 1.01 -0.75 4.34 4.81 2kj3A13 ARG 225 HB2 0.00 0.06 -0.01 -0.04 1.90 1.91 2kj3A13 ARG 225 HB3 0.01 -0.03 -0.17 -0.04 1.80 1.57 2kj3A13 ARG 225 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.52 2kj3A13 ARG 225 HG3 0.00 -0.00 -0.25 -0.04 1.67 1.37 2kj3A13 ARG 225 HD2 0.00 0.03 -0.11 -0.04 3.22 3.10 2kj3A13 ARG 225 HD3 0.00 -0.02 -0.10 -0.04 3.22 3.07 2kj3A13 ASN 226 H 0.00 0.21 0.18 -0.55 8.53 8.38 2kj3A13 ASN 226 HA -0.00 0.15 1.08 -0.75 4.76 5.23 2kj3A13 ASN 226 HB2 -0.00 0.01 -0.01 -0.04 2.88 2.83 2kj3A13 ASN 226 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.78 2kj3A13 ASN 226 HD21 -0.01 0.05 0.07 -0.04 7.03 7.10 2kj3A13 ASN 226 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.71 2kj3A13 SER 227 H -0.00 0.85 0.40 -0.55 8.46 9.16 2kj3A13 SER 227 HA -0.01 0.19 1.10 -0.75 4.49 5.02 2kj3A13 SER 227 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2kj3A13 SER 227 HB3 -0.00 0.02 -0.11 -0.04 3.93 3.80 2kj3A13 ALA 228 H -0.01 0.27 0.21 -0.55 8.40 8.33 2kj3A13 ALA 228 HA -0.00 0.33 0.87 -0.75 4.34 4.78 2kj3A13 ALA 228 HB3 -0.01 0.00 -0.08 -0.04 1.41 1.28 2kj3A13 LYS 229 H -0.00 0.48 0.32 -0.55 8.42 8.66 2kj3A13 LYS 229 HA -0.00 0.17 1.06 -0.75 4.32 4.79 2kj3A13 LYS 229 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.95 2kj3A13 LYS 229 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.92 2kj3A13 LYS 229 HG2 -0.00 0.02 0.07 -0.04 1.46 1.50 2kj3A13 LYS 229 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.38 2kj3A13 LYS 229 HD2 -0.00 -0.05 -0.17 -0.04 1.69 1.43 2kj3A13 LYS 229 HD3 -0.00 0.04 -0.32 -0.04 1.68 1.35 2kj3A13 LYS 229 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2kj3A13 LYS 229 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2kj3A13 ASP 230 H -0.00 0.78 0.40 -0.55 8.40 9.03 2kj3A13 ASP 230 HA -0.00 0.19 0.89 -0.75 4.63 4.95 2kj3A13 ASP 230 HB2 -0.00 -0.13 0.05 -0.04 2.71 2.59 2kj3A13 ASP 230 HB3 -0.00 0.02 -0.12 -0.04 2.70 2.56 2kj3A13 ILE 231 H -0.00 0.29 0.09 -0.55 8.25 8.08 2kj3A13 ILE 231 HA -0.00 0.30 0.88 -0.75 4.18 4.60 2kj3A13 ILE 231 HB -0.01 0.00 0.07 -0.04 1.89 1.91 2kj3A13 ILE 231 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.33 2kj3A13 ILE 231 HG13 -0.01 -0.08 -0.57 -0.04 1.21 0.51 2kj3A13 ILE 231 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.68 2kj3A13 ILE 231 HD13 -0.03 0.00 -0.13 -0.04 0.88 0.68 2kj3A13 ARG 232 H 0.00 0.72 0.31 -0.55 8.46 8.94 2kj3A13 ARG 232 HA -0.00 0.20 1.03 -0.75 4.34 4.82 2kj3A13 ARG 232 HB2 0.00 -0.01 -0.12 -0.04 1.90 1.73 2kj3A13 ARG 232 HB3 0.00 -0.07 0.09 -0.04 1.80 1.78 2kj3A13 ARG 232 HG2 0.00 0.03 -0.25 -0.04 1.67 1.41 2kj3A13 ARG 232 HG3 0.00 0.04 0.04 -0.04 1.67 1.71 2kj3A13 ARG 232 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 2kj3A13 ARG 232 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.04 2kj3A13 THR 233 H 0.00 0.26 0.16 -0.55 8.28 8.14 2kj3A13 THR 233 HA 0.01 0.14 1.09 -0.75 4.39 4.88 2kj3A13 THR 233 HB 0.01 0.14 -0.09 -0.04 4.32 4.35 2kj3A13 THR 233 HG23 0.01 -0.03 -0.38 -0.04 1.22 0.77 2kj3A13 GLU 234 H 0.01 0.57 0.31 -0.55 8.60 8.95 2kj3A13 GLU 234 HA 0.00 0.22 0.79 -0.75 4.29 4.54 2kj3A13 GLU 234 HB2 0.01 -0.01 0.14 -0.04 2.09 2.18 2kj3A13 GLU 234 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 2kj3A13 GLU 234 HG2 0.00 0.12 -0.01 -0.04 2.34 2.41 2kj3A13 GLU 234 HG3 0.01 -0.01 -0.29 -0.04 2.34 2.00 2kj3A13 GLU 235 H 0.00 0.19 0.13 -0.55 8.60 8.38 2kj3A13 GLU 235 HA -0.00 0.06 0.43 -0.75 4.29 4.02 2kj3A13 GLU 235 HB2 0.00 0.01 0.10 -0.04 2.09 2.17 2kj3A13 GLU 235 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 2kj3A13 GLU 235 HG2 -0.00 0.08 0.06 -0.04 2.34 2.43 2kj3A13 GLU 235 HG3 0.00 -0.08 -0.11 -0.04 2.34 2.11 2kj3A13 ARG 236 H 0.00 0.42 0.45 -0.55 8.46 8.78 2kj3A13 ARG 236 HA -0.01 0.19 0.84 -0.75 4.34 4.61 2kj3A13 ARG 236 HB2 -0.01 0.02 -0.05 -0.04 1.90 1.81 2kj3A13 ARG 236 HB3 -0.02 -0.00 0.14 -0.04 1.80 1.87 2kj3A13 ARG 236 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.52 2kj3A13 ARG 236 HG3 -0.01 0.12 -0.32 -0.04 1.67 1.42 2kj3A13 ARG 236 HD2 -0.01 -0.08 -0.12 -0.04 3.22 2.97 2kj3A13 ARG 236 HD3 -0.01 -0.04 -0.18 -0.04 3.22 2.95 2kj3A13 ALA 237 H 0.01 0.30 -0.04 -0.55 8.40 8.12 2kj3A13 ALA 237 HA 0.03 0.07 0.62 -0.75 4.34 4.30 2kj3A13 ALA 237 HB3 0.02 -0.05 -0.03 -0.04 1.41 1.31 2kj3A13 ARG 238 H 0.06 0.62 0.27 -0.55 8.46 8.85 2kj3A13 ARG 238 HA 0.04 0.12 0.82 -0.75 4.34 4.56 2kj3A13 ARG 238 HB2 0.04 0.01 0.19 -0.04 1.90 2.11 2kj3A13 ARG 238 HB3 0.07 -0.02 0.01 -0.04 1.80 1.82 2kj3A13 ARG 238 HG2 -0.01 -0.04 -0.11 -0.04 1.67 1.46 2kj3A13 ARG 238 HG3 -0.01 0.16 -0.45 -0.04 1.67 1.34 2kj3A13 ARG 238 HD2 -0.08 0.04 0.03 -0.04 3.22 3.17 2kj3A13 ARG 238 HD3 -0.12 -0.06 -0.01 -0.04 3.22 2.99 2kj3A13 VAL 239 H 0.04 0.25 0.14 -0.55 8.24 8.12 2kj3A13 VAL 239 HA -0.14 0.38 1.00 -0.75 4.13 4.61 2kj3A13 VAL 239 HB -0.04 -0.01 -0.09 -0.04 2.12 1.94 2kj3A13 VAL 239 HG13 -0.10 -0.02 -0.29 -0.04 0.97 0.52 2kj3A13 VAL 239 HG23 -0.01 -0.02 -0.39 -0.04 0.95 0.49 2kj3A13 GLN 240 H -0.59 0.60 0.32 -0.55 8.47 8.25 2kj3A13 GLN 240 HA -0.21 0.19 0.83 -0.75 4.36 4.41 2kj3A13 GLN 240 HB2 -0.74 0.06 -0.08 -0.04 2.15 1.35 2kj3A13 GLN 240 HB3 -1.05 -0.09 0.08 -0.04 2.02 0.92 2kj3A13 GLN 240 HG2 -0.23 -0.07 -0.22 -0.04 2.40 1.84 2kj3A13 GLN 240 HG3 -0.23 -0.01 -0.51 -0.04 2.39 1.60 2kj3A13 GLN 240 HE21 0.03 -0.04 -0.09 -0.04 6.97 6.83 2kj3A13 GLN 240 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.64 2kj3A13 LEU 241 H -0.12 0.24 0.03 -0.55 8.37 7.98 2kj3A13 LEU 241 HA -0.10 0.27 1.05 -0.75 4.35 4.82 2kj3A13 LEU 241 HB2 -0.07 -0.04 -0.07 -0.04 1.64 1.42 2kj3A13 LEU 241 HB3 -0.05 -0.00 0.13 -0.04 1.64 1.68 2kj3A13 LEU 241 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 2kj3A13 LEU 241 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.72 2kj3A13 LEU 241 HD23 -0.04 0.03 0.01 -0.04 0.89 0.85 2kj3A13 GLY 242 H -0.06 0.85 0.31 -0.55 8.43 8.98 2kj3A13 GLY 242 HA2 -0.02 0.01 0.34 -0.51 4.01 3.84 2kj3A13 GLY 242 HA3 -0.02 0.18 1.05 -0.51 4.01 4.70 2kj3A13 ASN 243 H 0.01 0.25 0.19 -0.55 8.53 8.42 2kj3A13 ASN 243 HA 0.01 0.26 1.09 -0.75 4.76 5.37 2kj3A13 ASN 243 HB2 0.09 -0.02 0.05 -0.04 2.88 2.97 2kj3A13 ASN 243 HB3 0.22 0.03 -0.04 -0.04 2.79 2.95 2kj3A13 ASN 243 HD21 0.13 0.00 -0.03 -0.04 7.03 7.09 2kj3A13 ASN 243 HD22 0.12 0.05 -0.04 -0.04 7.74 7.83 2kj3A13 VAL 244 H 0.04 0.66 0.32 -0.55 8.24 8.71 2kj3A13 VAL 244 HA 0.04 0.22 0.93 -0.75 4.13 4.57 2kj3A13 VAL 244 HB 0.04 -0.14 0.16 -0.04 2.12 2.13 2kj3A13 VAL 244 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 2kj3A13 VAL 244 HG23 -0.04 0.02 -0.25 -0.04 0.95 0.64 2kj3A13 VAL 245 H 0.06 0.28 0.05 -0.55 8.24 8.09 2kj3A13 VAL 245 HA 0.17 0.18 1.12 -0.75 4.13 4.84 2kj3A13 VAL 245 HB 0.03 0.02 0.11 -0.04 2.12 2.23 2kj3A13 VAL 245 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 2kj3A13 VAL 245 HG23 0.07 0.00 -0.17 -0.04 0.95 0.81 2kj3A13 THR 246 H 0.09 0.67 0.22 -0.55 8.28 8.72 2kj3A13 THR 246 HA 0.03 0.24 0.84 -0.75 4.39 4.73 2kj3A13 THR 246 HB 0.06 -0.13 0.07 -0.04 4.32 4.28 2kj3A13 THR 246 HG23 0.03 0.02 -0.00 -0.04 1.22 1.22 2kj3A13 ALA 247 H 0.01 0.21 0.14 -0.55 8.40 8.21 2kj3A13 ALA 247 HA -0.04 0.15 0.33 -0.75 4.34 4.03 2kj3A13 ALA 247 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2kj3A13 ALA 248 H 0.02 0.01 -0.33 -0.55 8.40 7.55 2kj3A13 ALA 248 HA 0.01 0.10 0.30 -0.75 4.34 4.00 2kj3A13 ALA 248 HB3 0.04 -0.02 -0.07 -0.04 1.41 1.32 2kj3A13 ALA 249 H 0.04 0.12 -0.25 -0.55 8.40 7.76 2kj3A13 ALA 249 HA 0.05 0.12 0.46 -0.75 4.34 4.22 2kj3A13 ALA 249 HB3 0.09 0.01 -0.16 -0.04 1.41 1.31 2kj3A13 LEU 250 H -0.03 0.11 -0.59 -0.55 8.37 7.32 2kj3A13 LEU 250 HA -0.16 0.03 0.32 -0.75 4.35 3.79 2kj3A13 LEU 250 HB2 -0.07 0.07 -0.09 -0.04 1.64 1.52 2kj3A13 LEU 250 HB3 -0.05 0.16 0.31 -0.04 1.64 2.02 2kj3A13 LEU 250 HG -0.71 -0.03 -0.17 -0.04 1.64 0.69 2kj3A13 LEU 250 HD13 -0.19 -0.02 0.02 -0.04 0.93 0.70 2kj3A13 LEU 250 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 2kj3A13 HIS 251 H -0.02 0.65 -0.11 -0.55 8.41 8.38 2kj3A13 HIS 251 HA -0.07 0.14 0.82 -0.75 4.63 4.77 2kj3A13 HIS 251 HB2 -0.04 0.03 0.03 -0.04 3.26 3.24 2kj3A13 HIS 251 HB3 -0.07 0.04 -0.03 -0.04 3.20 3.10 2kj3A13 HIS 251 HD2 -0.04 -0.02 -0.01 -0.04 6.97 6.86 2kj3A13 HIS 251 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.63 2kj3A13 GLY 252 H -0.13 0.17 -0.01 -0.55 8.43 7.93 2kj3A13 GLY 252 HA2 -0.46 0.08 0.52 -0.51 4.01 3.64 2kj3A13 GLY 252 HA3 -0.99 -0.00 0.34 -0.51 4.01 2.84 2kj3A13 GLY 253 H -0.05 0.48 -0.09 -0.55 8.43 8.23 2kj3A13 GLY 253 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 2kj3A13 GLY 253 HA3 -0.04 0.18 0.75 -0.51 4.01 4.40 2kj3A13 ILE 254 H 0.01 0.15 -0.00 -0.55 8.25 7.85 2kj3A13 ILE 254 HA -0.03 0.20 0.68 -0.75 4.18 4.28 2kj3A13 ILE 254 HB -0.01 -0.12 0.15 -0.04 1.89 1.86 2kj3A13 ILE 254 HG12 0.02 -0.08 -0.09 -0.04 1.49 1.29 2kj3A13 ILE 254 HG13 0.00 0.24 -0.33 -0.04 1.21 1.08 2kj3A13 ILE 254 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 2kj3A13 ILE 254 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 2kj3A13 ARG 255 H -0.02 0.12 0.06 -0.55 8.46 8.07 2kj3A13 ARG 255 HA -0.01 -0.03 0.41 -0.75 4.34 3.96 2kj3A13 ARG 255 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 2kj3A13 ARG 255 HB3 -0.01 0.01 0.16 -0.04 1.80 1.92 2kj3A13 ARG 255 HG2 -0.01 0.00 -0.00 -0.04 1.67 1.62 2kj3A13 ARG 255 HG3 -0.00 0.05 -0.22 -0.04 1.67 1.46 2kj3A13 ARG 255 HD2 -0.01 -0.07 0.04 -0.04 3.22 3.15 2kj3A13 ARG 255 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 2kj3A13 ILE 256 H -0.00 0.06 0.21 -0.55 8.25 7.97 2kj3A13 ILE 256 HA 0.01 -0.04 0.45 -0.75 4.18 3.84 2kj3A13 ILE 256 HB 0.01 0.17 0.21 -0.04 1.89 2.23 2kj3A13 ILE 256 HG12 0.00 -0.10 -0.21 -0.04 1.49 1.14 2kj3A13 ILE 256 HG13 0.00 0.01 -0.03 -0.04 1.21 1.15 2kj3A13 ILE 256 HG23 0.01 -0.00 -0.02 -0.04 0.93 0.87 2kj3A13 ILE 256 HD13 0.00 0.00 0.05 -0.04 0.88 0.89 2kj3A13 SER 257 H 0.01 0.03 0.12 -0.55 8.46 8.08 2kj3A13 SER 257 HA 0.03 0.11 0.62 -0.75 4.49 4.51 2kj3A13 SER 257 HB2 0.02 0.09 0.08 -0.04 3.95 4.10 2kj3A13 SER 257 HB3 0.04 -0.01 -0.02 -0.04 3.93 3.89 2kj3A13 ASP 258 H 0.06 0.13 0.08 -0.55 8.40 8.13 2kj3A13 ASP 258 HA 0.03 0.17 0.79 -0.75 4.63 4.87 2kj3A13 ASP 258 HB2 0.03 0.03 0.04 -0.04 2.71 2.78 2kj3A13 ASP 258 HB3 0.04 -0.02 0.13 -0.04 2.70 2.80 2kj3A13 GLN 259 H 0.03 0.27 0.01 -0.55 8.47 8.23 2kj3A13 GLN 259 HA 0.05 0.17 0.84 -0.75 4.36 4.67 2kj3A13 GLN 259 HB2 0.03 0.01 -0.14 -0.04 2.15 2.01 2kj3A13 GLN 259 HB3 0.03 0.01 -0.37 -0.04 2.02 1.66 2kj3A13 GLN 259 HG2 0.05 -0.03 -0.50 -0.04 2.40 1.88 2kj3A13 GLN 259 HG3 0.04 -0.02 -0.13 -0.04 2.39 2.23 2kj3A13 GLN 259 HE21 0.05 -0.03 -0.07 -0.04 6.97 6.88 2kj3A13 GLN 259 HE22 0.10 0.03 -0.05 -0.04 7.69 7.73 2kj3A13 THR 260 H 0.01 0.20 0.04 -0.55 8.28 7.99 2kj3A13 THR 260 HA 0.01 0.12 0.90 -0.75 4.39 4.67 2kj3A13 THR 260 HB -0.00 -0.00 0.03 -0.04 4.32 4.30 2kj3A13 THR 260 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 2kj3A13 THR 261 H 0.01 0.11 0.22 -0.55 8.28 8.06 2kj3A13 THR 261 HA 0.00 0.34 1.14 -0.75 4.39 5.12 2kj3A13 THR 261 HB 0.01 0.14 0.22 -0.04 4.32 4.64 2kj3A13 THR 261 HG23 0.00 -0.02 0.14 -0.04 1.22 1.30 2kj3A13 ASN 262 H -0.00 0.33 0.34 -0.55 8.53 8.65 2kj3A13 ASN 262 HA -0.00 0.18 0.99 -0.75 4.76 5.18 2kj3A13 ASN 262 HB2 -0.00 0.04 -0.08 -0.04 2.88 2.79 2kj3A13 ASN 262 HB3 -0.00 -0.06 0.11 -0.04 2.79 2.80 2kj3A13 ASN 262 HD21 -0.00 -0.04 -0.48 -0.04 7.03 6.47 2kj3A13 ASN 262 HD22 -0.00 0.01 -0.20 -0.04 7.74 7.51 2kj3A13 SER 263 H -0.00 0.22 0.14 -0.55 8.46 8.27 2kj3A13 SER 263 HA -0.00 0.25 1.07 -0.75 4.49 5.05 2kj3A13 SER 263 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2kj3A13 SER 263 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2kj3A13 VAL 264 H -0.00 0.85 0.32 -0.55 8.24 8.85 2kj3A13 VAL 264 HA 0.00 0.14 0.89 -0.75 4.13 4.41 2kj3A13 VAL 264 HB 0.00 0.03 -0.08 -0.04 2.12 2.03 2kj3A13 VAL 264 HG13 -0.00 0.05 -0.00 -0.04 0.97 0.97 2kj3A13 VAL 264 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 2kj3A13 GLU 265 H 0.00 0.16 0.08 -0.55 8.60 8.29 2kj3A13 GLU 265 HA -0.00 0.18 0.90 -0.75 4.29 4.62 2kj3A13 GLU 265 HB2 0.00 0.06 0.08 -0.04 2.09 2.18 2kj3A13 GLU 265 HB3 0.00 -0.04 0.24 -0.04 1.99 2.15 2kj3A13 GLU 265 HG2 0.00 0.00 -0.05 -0.04 2.34 2.25 2kj3A13 GLU 265 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 2kj3A13 THR 266 H 0.00 0.16 0.16 -0.55 8.28 8.05 2kj3A13 THR 266 HA 0.00 0.24 0.99 -0.75 4.39 4.86 2kj3A13 THR 266 HB 0.00 -0.00 0.10 -0.04 4.32 4.38 2kj3A13 THR 266 HG23 0.00 -0.00 -0.23 -0.04 1.22 0.95 2kj3A13 VAL 267 H 0.00 0.76 0.26 -0.55 8.24 8.71 2kj3A13 VAL 267 HA 0.01 0.15 0.92 -0.75 4.13 4.46 2kj3A13 VAL 267 HB 0.00 -0.05 0.15 -0.04 2.12 2.18 2kj3A13 VAL 267 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 2kj3A13 VAL 267 HG23 0.00 0.04 -0.14 -0.04 0.95 0.81 2kj3A13 VAL 268 H 0.01 0.23 0.11 -0.55 8.24 8.05 2kj3A13 VAL 268 HA 0.01 0.32 1.12 -0.75 4.13 4.83 2kj3A13 VAL 268 HB 0.01 0.04 -0.03 -0.04 2.12 2.10 2kj3A13 VAL 268 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.68 2kj3A13 VAL 268 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 2kj3A13 GLY 269 H 0.02 0.78 0.35 -0.55 8.43 9.04 2kj3A13 GLY 269 HA2 0.03 0.18 1.00 -0.51 4.01 4.71 2kj3A13 GLY 269 HA3 0.03 -0.00 0.29 -0.51 4.01 3.82 2kj3A13 LYS 270 H 0.02 0.28 0.13 -0.55 8.42 8.30 2kj3A13 LYS 270 HA 0.01 0.14 0.87 -0.75 4.32 4.58 2kj3A13 LYS 270 HB2 0.01 0.02 -0.20 -0.04 1.87 1.66 2kj3A13 LYS 270 HB3 0.02 0.03 -0.02 -0.04 1.79 1.77 2kj3A13 LYS 270 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 2kj3A13 LYS 270 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.34 2kj3A13 LYS 270 HD2 0.01 -0.06 0.07 -0.04 1.69 1.67 2kj3A13 LYS 270 HD3 0.01 0.03 -0.06 -0.04 1.68 1.63 2kj3A13 LYS 270 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 2kj3A13 LYS 270 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2kj3A13 GLY 271 H 0.01 0.09 0.07 -0.55 8.43 8.05 2kj3A13 GLY 271 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2kj3A13 GLY 271 HA3 0.00 0.07 0.45 -0.51 4.01 4.03 2kj3A13 GLU 272 H -0.00 0.15 0.11 -0.55 8.60 8.31 2kj3A13 GLU 272 HA -0.01 0.20 0.61 -0.75 4.29 4.33 2kj3A13 GLU 272 HB2 -0.01 -0.02 0.23 -0.04 2.09 2.25 2kj3A13 GLU 272 HB3 -0.03 0.08 0.08 -0.04 1.99 2.08 2kj3A13 GLU 272 HG2 -0.03 -0.11 0.01 -0.04 2.34 2.17 2kj3A13 GLU 272 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 2kj3A13 SER 273 H 0.02 0.30 -0.24 -0.55 8.46 8.00 2kj3A13 SER 273 HA 0.07 0.23 1.03 -0.75 4.49 5.08 2kj3A13 SER 273 HB2 0.05 -0.10 -0.01 -0.04 3.95 3.84 2kj3A13 SER 273 HB3 0.08 0.04 -0.04 -0.04 3.93 3.97 2kj3A13 ARG 274 H 0.19 0.26 0.15 -0.55 8.46 8.50 2kj3A13 ARG 274 HA 0.21 0.30 0.84 -0.75 4.34 4.93 2kj3A13 ARG 274 HB2 0.57 -0.02 0.10 -0.04 1.90 2.51 2kj3A13 ARG 274 HB3 -0.01 -0.00 -0.06 -0.04 1.80 1.68 2kj3A13 ARG 274 HG2 0.04 -0.05 -0.55 -0.04 1.67 1.07 2kj3A13 ARG 274 HG3 0.06 0.02 -0.08 -0.04 1.67 1.64 2kj3A13 ARG 274 HD2 -0.17 0.05 0.06 -0.04 3.22 3.11 2kj3A13 ARG 274 HD3 -0.17 -0.01 -0.06 -0.04 3.22 2.94 2kj3A13 VAL 275 H 0.22 0.70 0.27 -0.55 8.24 8.87 2kj3A13 VAL 275 HA 0.49 0.15 0.84 -0.75 4.13 4.86 2kj3A13 VAL 275 HB 0.09 0.02 -0.06 -0.04 2.12 2.13 2kj3A13 VAL 275 HG13 0.14 0.00 -0.20 -0.04 0.97 0.87 2kj3A13 VAL 275 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 2kj3A13 LEU 276 H 0.29 0.24 0.10 -0.55 8.37 8.46 2kj3A13 LEU 276 HA -0.50 0.21 1.02 -0.75 4.35 4.33 2kj3A13 LEU 276 HB2 -1.16 0.01 -0.09 -0.04 1.64 0.36 2kj3A13 LEU 276 HB3 -0.12 -0.03 -0.01 -0.04 1.64 1.43 2kj3A13 LEU 276 HG -0.03 -0.01 -0.51 -0.04 1.64 1.06 2kj3A13 LEU 276 HD13 -0.23 0.05 -0.41 -0.04 0.93 0.30 2kj3A13 LEU 276 HD23 -0.01 -0.02 -0.24 -0.04 0.89 0.57 2kj3A13 ILE 277 H -0.18 0.86 0.22 -0.55 8.25 8.60 2kj3A13 ILE 277 HA -0.02 0.14 0.90 -0.75 4.18 4.45 2kj3A13 ILE 277 HB -0.07 0.00 0.19 -0.04 1.89 1.97 2kj3A13 ILE 277 HG12 -0.01 0.05 -0.18 -0.04 1.49 1.31 2kj3A13 ILE 277 HG13 -0.06 -0.08 -0.37 -0.04 1.21 0.66 2kj3A13 ILE 277 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 2kj3A13 ILE 277 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 2kj3A13 GLY 278 H -0.02 0.29 0.08 -0.55 8.43 8.23 2kj3A13 GLY 278 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.75 2kj3A13 GLY 278 HA3 -0.04 0.59 0.94 -0.51 4.01 5.00 2kj3A13 ASN 279 H -0.03 0.45 0.29 -0.55 8.53 8.69 2kj3A13 ASN 279 HA -0.11 0.19 0.95 -0.75 4.76 5.05 2kj3A13 ASN 279 HB2 -0.08 0.06 -0.12 -0.04 2.88 2.69 2kj3A13 ASN 279 HB3 -0.11 -0.04 0.03 -0.04 2.79 2.63 2kj3A13 ASN 279 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.93 2kj3A13 ASN 279 HD22 -0.19 0.03 0.00 -0.04 7.74 7.55 2kj3A13 GLU 280 H -0.15 0.25 0.14 -0.55 8.60 8.29 2kj3A13 GLU 280 HA -0.02 0.18 1.11 -0.75 4.29 4.81 2kj3A13 GLU 280 HB2 0.12 0.03 -0.03 -0.04 2.09 2.17 2kj3A13 GLU 280 HB3 0.08 0.03 0.10 -0.04 1.99 2.16 2kj3A13 GLU 280 HG2 0.10 -0.00 -0.35 -0.04 2.34 2.05 2kj3A13 GLU 280 HG3 0.10 0.07 0.01 -0.04 2.34 2.48 2kj3A13 TYR 281 H 0.13 0.94 0.35 -0.55 8.29 9.16 2kj3A13 TYR 281 HA 0.04 0.19 0.96 -0.75 4.56 4.99 2kj3A13 TYR 281 HB2 0.03 -0.01 0.19 -0.04 3.06 3.22 2kj3A13 TYR 281 HB3 0.03 0.05 -0.06 -0.04 2.98 2.96 2kj3A13 TYR 281 HD2 0.03 0.03 -0.09 -0.04 7.15 7.07 2kj3A13 TYR 281 HE2 0.02 0.01 -0.12 -0.04 6.85 6.72 2kj3A13 GLY 282 H 0.12 0.31 -0.05 -0.55 8.43 8.27 2kj3A13 GLY 282 HA2 0.08 0.00 0.29 -0.51 4.01 3.88 2kj3A13 GLY 282 HA3 0.09 0.08 0.84 -0.51 4.01 4.50 2kj3A13 GLY 283 H 0.09 0.03 -0.31 -0.55 8.43 7.70 2kj3A13 GLY 283 HA2 0.08 0.00 0.37 -0.51 4.01 3.94 2kj3A13 GLY 283 HA3 0.06 0.26 0.60 -0.51 4.01 4.42 2kj3A13 LYS 284 H 0.14 0.05 0.10 -0.55 8.42 8.15 2kj3A13 LYS 284 HA 0.21 0.08 0.32 -0.75 4.32 4.17 2kj3A13 LYS 284 HB2 0.08 0.20 0.24 -0.04 1.87 2.35 2kj3A13 LYS 284 HB3 0.10 0.13 0.25 -0.04 1.79 2.23 2kj3A13 LYS 284 HG2 0.08 -0.15 -0.35 -0.04 1.46 1.00 2kj3A13 LYS 284 HG3 0.08 -0.03 -0.11 -0.04 1.46 1.36 2kj3A13 LYS 284 HD2 0.13 0.26 -0.08 -0.04 1.69 1.95 2kj3A13 LYS 284 HD3 0.13 -0.16 0.00 -0.04 1.68 1.62 2kj3A13 LYS 284 HE2 0.06 0.07 -0.02 -0.04 2.99 3.05 2kj3A13 LYS 284 HE3 0.06 -0.10 -0.05 -0.04 2.99 2.85 2kj3A13 GLY 285 H 0.17 -0.08 -0.03 -0.55 8.43 7.94 2kj3A13 GLY 285 HA2 0.06 0.18 0.33 -0.51 4.01 4.07 2kj3A13 GLY 285 HA3 0.09 -0.03 0.16 -0.51 4.01 3.72 2kj3A13 PHE 286 H 0.16 -0.05 -0.03 -0.55 8.34 7.87 2kj3A13 PHE 286 HA -0.25 0.24 0.63 -0.75 4.62 4.48 2kj3A13 PHE 286 HB2 -0.39 -0.03 -0.08 -0.04 3.15 2.60 2kj3A13 PHE 286 HB3 -1.08 -0.04 -0.06 -0.04 3.06 1.84 2kj3A13 PHE 286 HD2 -1.70 -0.00 -0.23 -0.04 7.28 5.31 2kj3A13 PHE 286 HE2 -0.35 -0.04 -0.30 -0.04 7.38 6.64 2kj3A13 PHE 286 HZ -0.23 0.03 -0.46 -0.04 7.32 6.62 2kj3A13 TRP 287 H 0.29 -0.15 -0.20 -0.55 7.97 7.37 2kj3A13 TRP 287 HA -0.21 0.20 0.86 -0.75 4.62 4.72 2kj3A13 TRP 287 HB2 0.01 -0.13 0.05 -0.04 3.23 3.12 2kj3A13 TRP 287 HB3 -0.05 0.21 -0.09 -0.04 3.23 3.26 2kj3A13 TRP 287 HD1 -0.07 0.10 -0.05 -0.04 7.22 7.16 2kj3A13 TRP 287 HE1 0.12 0.19 -0.12 -0.04 10.20 10.35 2kj3A13 TRP 287 HE3 0.11 -0.15 -0.00 -0.04 7.59 7.50 2kj3A13 TRP 287 HZ2 0.12 0.01 -0.07 -0.04 7.44 7.45 2kj3A13 TRP 287 HZ3 0.06 -0.04 -0.04 -0.04 7.13 7.06 2kj3A13 TRP 287 HH2 0.01 0.04 0.02 -0.04 7.19 7.21 2kj3A13 ASP 288 H -0.03 0.17 0.06 -0.55 8.40 8.05 2kj3A13 ASP 288 HA 0.06 0.19 0.71 -0.75 4.63 4.84 2kj3A13 ASP 288 HB2 0.01 -0.07 0.04 -0.04 2.71 2.65 2kj3A13 ASP 288 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.62 2kj3A13 ASN 289 H 0.07 0.09 0.07 -0.55 8.53 8.21 2kj3A13 ASN 289 HA 0.11 0.00 0.27 -0.75 4.76 4.38 2kj3A13 ASN 289 HB2 0.10 0.00 -0.17 -0.04 2.88 2.77 2kj3A13 ASN 289 HB3 0.08 0.33 -0.11 -0.04 2.79 3.06 2kj3A13 ASN 289 HD21 0.13 0.18 -0.09 -0.04 7.03 7.21 2kj3A13 ASN 289 HD22 -0.11 -0.09 0.07 -0.04 7.74 7.57 2kj3A13 HIS 290 H 0.16 0.04 0.09 -0.55 8.41 8.15 2kj3A13 HIS 290 HA 0.06 0.21 0.74 -0.75 4.63 4.89 2kj3A13 HIS 290 HB2 0.06 0.05 0.05 -0.04 3.26 3.38 2kj3A13 HIS 290 HB3 0.05 0.00 0.07 -0.04 3.20 3.28 2kj3A13 HIS 290 HD2 0.06 -0.00 0.08 -0.04 6.97 7.06 2kj3A13 HIS 290 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.69 2kj3A13 HIS 291 H -0.43 -0.12 -0.06 -0.55 8.41 7.25 2kj3A13 HIS 291 HA -0.03 0.28 0.87 -0.75 4.63 4.99 2kj3A13 HIS 291 HB2 -0.10 -0.07 -0.24 -0.04 3.26 2.81 2kj3A13 HIS 291 HB3 -0.09 -0.16 -0.02 -0.04 3.20 2.89 2kj3A13 HIS 291 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 2kj3A13 HIS 291 HE1 0.06 -0.08 0.02 -0.04 7.75 7.70 2kj3A13 HIS 292 H -0.06 -0.05 0.06 -0.55 8.41 7.82 2kj3A13 HIS 292 HA 0.02 -0.13 0.41 -0.75 4.63 4.17 2kj3A13 HIS 292 HB2 -0.01 -0.05 -0.07 -0.04 3.26 3.09 2kj3A13 HIS 292 HB3 0.01 0.25 0.44 -0.04 3.20 3.87 2kj3A13 HIS 292 HD2 0.05 0.01 -0.21 -0.04 6.97 6.77 2kj3A13 HIS 292 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2kj3A13 HIS 293 H -0.03 -0.01 0.05 -0.55 8.41 7.87 2kj3A13 HIS 293 HA -0.17 -0.04 0.34 -0.75 4.63 4.01 2kj3A13 HIS 293 HB2 0.07 -0.03 -0.13 -0.04 3.26 3.13 2kj3A13 HIS 293 HB3 0.15 0.31 0.24 -0.04 3.20 3.86 2kj3A13 HIS 293 HD2 0.12 0.03 -0.13 -0.04 6.97 6.94 2kj3A13 HIS 293 HE1 0.07 0.02 -0.02 -0.04 7.75 7.78 2kj3A13 HIS 294 H -0.88 0.12 -0.05 -0.55 8.41 7.06 2kj3A13 HIS 294 HA -0.02 0.13 0.41 -0.75 4.63 4.40 2kj3A13 HIS 294 HB2 -0.32 0.05 0.07 -0.04 3.26 3.02 2kj3A13 HIS 294 HB3 -0.40 0.15 -0.02 -0.04 3.20 2.89 2kj3A13 HIS 294 HD2 -0.32 0.05 0.10 -0.04 6.97 6.76 2kj3A13 HIS 294 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 2kj3A13 HIS 295 H -0.01 0.15 -0.05 -0.55 8.41 7.95 2kj3A13 HIS 295 HA -0.05 0.32 0.87 -0.75 4.63 5.01 2kj3A13 HIS 295 HB2 -0.07 -0.00 0.02 -0.04 3.26 3.18 2kj3A13 HIS 295 HB3 -0.03 0.04 0.06 -0.04 3.20 3.24 2kj3A13 HIS 295 HD2 -0.07 0.02 0.05 -0.04 6.97 6.92 2kj3A13 HIS 295 HE1 -0.26 -0.01 -0.03 -0.04 7.75 7.41