============================================================================= 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 -14.417 36.750 1.173 -99.200 -91.000 TYR 65 0.840 -10.569 27.758 -0.530 -99.200 -91.000 PHE 70 1.000 -21.130 18.628 -7.870 -99.200 -91.000 TRP 71 1.040 -24.436 19.450 -3.765 -99.200 -91.000 TRP6 71 1.020 -22.278 18.678 -3.242 -99.200 -91.000 HIS 74 0.900 -29.189 20.726 0.673 -99.200 -91.000 HIS 75 0.900 -35.801 25.256 0.533 -99.200 -91.000 HIS 76 0.900 -34.571 27.858 4.536 -99.200 -91.000 HIS 77 0.900 -35.912 18.382 4.079 -99.200 -91.000 HIS 78 0.900 -33.778 25.602 8.457 -99.200 -91.000 HIS 79 0.900 -39.516 22.244 13.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj3A17 MET 217 HA -0.00 -0.09 0.17 -0.75 4.52 3.85 2kj3A17 MET 217 HB2 -0.00 0.01 0.13 -0.04 2.15 2.25 2kj3A17 MET 217 HB3 -0.00 -0.07 -0.01 -0.04 2.03 1.91 2kj3A17 MET 217 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 2kj3A17 MET 217 HG3 -0.00 0.02 0.04 -0.04 2.56 2.57 2kj3A17 MET 217 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2kj3A17 LYS 218 H -0.00 0.18 -0.11 -0.55 8.42 7.93 2kj3A17 LYS 218 HA -0.00 0.09 0.56 -0.75 4.32 4.22 2kj3A17 LYS 218 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.95 2kj3A17 LYS 218 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 2kj3A17 LYS 218 HG2 -0.00 0.04 0.04 -0.04 1.46 1.49 2kj3A17 LYS 218 HG3 -0.00 0.05 -0.43 -0.04 1.46 1.03 2kj3A17 LYS 218 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2kj3A17 LYS 218 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2kj3A17 LYS 218 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2kj3A17 LYS 218 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 2kj3A17 ILE 219 H -0.00 0.08 -0.09 -0.55 8.25 7.68 2kj3A17 ILE 219 HA -0.00 0.25 0.89 -0.75 4.18 4.56 2kj3A17 ILE 219 HB -0.00 -0.15 0.09 -0.04 1.89 1.79 2kj3A17 ILE 219 HG12 -0.00 0.03 -0.04 -0.04 1.49 1.44 2kj3A17 ILE 219 HG13 -0.00 0.07 -0.10 -0.04 1.21 1.14 2kj3A17 ILE 219 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.72 2kj3A17 ILE 219 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 2kj3A17 ASP 220 H -0.00 0.00 0.06 -0.55 8.40 7.91 2kj3A17 ASP 220 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 2kj3A17 ASP 220 HB2 -0.00 0.14 -0.14 -0.04 2.71 2.67 2kj3A17 ASP 220 HB3 -0.00 0.02 0.07 -0.04 2.70 2.74 2kj3A17 ALA 221 H -0.00 0.14 0.09 -0.55 8.40 8.08 2kj3A17 ALA 221 HA -0.00 0.20 0.60 -0.75 4.34 4.39 2kj3A17 ALA 221 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.28 2kj3A17 ILE 222 H -0.00 0.15 0.09 -0.55 8.25 7.94 2kj3A17 ILE 222 HA -0.00 0.11 0.69 -0.75 4.18 4.23 2kj3A17 ILE 222 HB -0.00 0.00 0.05 -0.04 1.89 1.90 2kj3A17 ILE 222 HG12 -0.00 -0.02 -0.06 -0.04 1.49 1.36 2kj3A17 ILE 222 HG13 -0.00 0.18 -0.26 -0.04 1.21 1.09 2kj3A17 ILE 222 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 2kj3A17 ILE 222 HD13 -0.00 -0.03 0.05 -0.04 0.88 0.86 2kj3A17 VAL 223 H -0.00 0.16 0.19 -0.55 8.24 8.04 2kj3A17 VAL 223 HA -0.01 0.19 1.00 -0.75 4.13 4.57 2kj3A17 VAL 223 HB -0.01 -0.03 0.09 -0.04 2.12 2.14 2kj3A17 VAL 223 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.88 2kj3A17 VAL 223 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 2kj3A17 GLY 224 H -0.01 0.14 0.08 -0.55 8.43 8.09 2kj3A17 GLY 224 HA2 -0.01 0.17 0.27 -0.51 4.01 3.92 2kj3A17 GLY 224 HA3 -0.01 0.09 0.73 -0.51 4.01 4.31 2kj3A17 ARG 225 H -0.01 0.05 -0.01 -0.55 8.46 7.93 2kj3A17 ARG 225 HA -0.01 0.20 0.90 -0.75 4.34 4.67 2kj3A17 ARG 225 HB2 -0.01 0.01 -0.06 -0.04 1.90 1.80 2kj3A17 ARG 225 HB3 -0.01 0.04 -0.23 -0.04 1.80 1.57 2kj3A17 ARG 225 HG2 -0.00 0.04 0.07 -0.04 1.67 1.74 2kj3A17 ARG 225 HG3 -0.01 -0.02 -0.20 -0.04 1.67 1.41 2kj3A17 ARG 225 HD2 -0.00 -0.02 -0.09 -0.04 3.22 3.07 2kj3A17 ARG 225 HD3 -0.00 0.06 0.01 -0.04 3.22 3.24 2kj3A17 ASN 226 H -0.01 0.24 0.11 -0.55 8.53 8.33 2kj3A17 ASN 226 HA -0.01 0.40 0.90 -0.75 4.76 5.30 2kj3A17 ASN 226 HB2 -0.01 0.00 0.01 -0.04 2.88 2.84 2kj3A17 ASN 226 HB3 -0.01 0.01 0.12 -0.04 2.79 2.86 2kj3A17 ASN 226 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 2kj3A17 ASN 226 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 2kj3A17 SER 227 H -0.01 0.68 0.21 -0.55 8.46 8.79 2kj3A17 SER 227 HA -0.01 0.20 1.01 -0.75 4.49 4.94 2kj3A17 SER 227 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.96 2kj3A17 SER 227 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 2kj3A17 ALA 228 H -0.01 0.28 0.15 -0.55 8.40 8.28 2kj3A17 ALA 228 HA -0.00 0.26 0.91 -0.75 4.34 4.75 2kj3A17 ALA 228 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.24 2kj3A17 LYS 229 H -0.00 0.49 0.25 -0.55 8.42 8.60 2kj3A17 LYS 229 HA -0.00 0.08 0.69 -0.75 4.32 4.33 2kj3A17 LYS 229 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.95 2kj3A17 LYS 229 HB3 -0.00 0.18 0.40 -0.04 1.79 2.33 2kj3A17 LYS 229 HG2 -0.00 0.01 -0.26 -0.04 1.46 1.17 2kj3A17 LYS 229 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2kj3A17 LYS 229 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 2kj3A17 LYS 229 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.59 2kj3A17 LYS 229 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2kj3A17 LYS 229 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2kj3A17 ASP 230 H -0.00 0.70 0.34 -0.55 8.40 8.89 2kj3A17 ASP 230 HA -0.00 0.32 1.23 -0.75 4.63 5.42 2kj3A17 ASP 230 HB2 -0.00 0.02 -0.12 -0.04 2.71 2.57 2kj3A17 ASP 230 HB3 0.00 -0.08 0.05 -0.04 2.70 2.63 2kj3A17 ILE 231 H -0.00 0.26 0.12 -0.55 8.25 8.08 2kj3A17 ILE 231 HA -0.00 0.26 0.98 -0.75 4.18 4.67 2kj3A17 ILE 231 HB -0.01 0.01 0.07 -0.04 1.89 1.92 2kj3A17 ILE 231 HG12 -0.01 0.01 -0.27 -0.04 1.49 1.18 2kj3A17 ILE 231 HG13 -0.01 -0.03 -0.54 -0.04 1.21 0.59 2kj3A17 ILE 231 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.64 2kj3A17 ILE 231 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.68 2kj3A17 ARG 232 H 0.00 0.74 0.31 -0.55 8.46 8.96 2kj3A17 ARG 232 HA 0.00 0.19 0.96 -0.75 4.34 4.74 2kj3A17 ARG 232 HB2 0.01 -0.07 0.20 -0.04 1.90 2.00 2kj3A17 ARG 232 HB3 0.01 0.02 0.02 -0.04 1.80 1.80 2kj3A17 ARG 232 HG2 0.00 0.08 -0.15 -0.04 1.67 1.56 2kj3A17 ARG 232 HG3 0.00 -0.05 -0.32 -0.04 1.67 1.26 2kj3A17 ARG 232 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.07 2kj3A17 ARG 232 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 2kj3A17 THR 233 H 0.00 0.29 0.09 -0.55 8.28 8.12 2kj3A17 THR 233 HA 0.01 0.19 1.13 -0.75 4.39 4.97 2kj3A17 THR 233 HB 0.02 0.03 -0.11 -0.04 4.32 4.22 2kj3A17 THR 233 HG23 0.01 -0.03 -0.33 -0.04 1.22 0.83 2kj3A17 GLU 234 H 0.02 0.60 0.28 -0.55 8.60 8.95 2kj3A17 GLU 234 HA 0.01 0.29 1.09 -0.75 4.29 4.93 2kj3A17 GLU 234 HB2 0.01 -0.04 0.10 -0.04 2.09 2.13 2kj3A17 GLU 234 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 2kj3A17 GLU 234 HG2 0.01 0.10 -0.15 -0.04 2.34 2.25 2kj3A17 GLU 234 HG3 0.01 -0.02 -0.29 -0.04 2.34 1.99 2kj3A17 GLU 235 H 0.01 0.20 0.16 -0.55 8.60 8.42 2kj3A17 GLU 235 HA 0.01 0.06 0.45 -0.75 4.29 4.06 2kj3A17 GLU 235 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 2kj3A17 GLU 235 HB3 0.01 0.07 0.12 -0.04 1.99 2.14 2kj3A17 GLU 235 HG2 0.01 0.08 0.05 -0.04 2.34 2.43 2kj3A17 GLU 235 HG3 0.01 -0.08 -0.07 -0.04 2.34 2.16 2kj3A17 ARG 236 H 0.01 0.49 0.45 -0.55 8.46 8.86 2kj3A17 ARG 236 HA 0.00 0.19 0.85 -0.75 4.34 4.63 2kj3A17 ARG 236 HB2 0.01 0.00 0.04 -0.04 1.90 1.91 2kj3A17 ARG 236 HB3 0.00 0.00 0.12 -0.04 1.80 1.88 2kj3A17 ARG 236 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.55 2kj3A17 ARG 236 HG3 0.00 0.06 -0.37 -0.04 1.67 1.33 2kj3A17 ARG 236 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2kj3A17 ARG 236 HD3 0.01 -0.03 -0.27 -0.04 3.22 2.89 2kj3A17 ALA 237 H 0.01 0.07 -0.21 -0.55 8.40 7.73 2kj3A17 ALA 237 HA 0.03 0.31 0.32 -0.75 4.34 4.25 2kj3A17 ALA 237 HB3 0.03 -0.04 -0.10 -0.04 1.41 1.26 2kj3A17 ARG 238 H 0.06 0.57 0.38 -0.55 8.46 8.92 2kj3A17 ARG 238 HA 0.05 0.18 0.91 -0.75 4.34 4.72 2kj3A17 ARG 238 HB2 -0.06 -0.09 0.10 -0.04 1.90 1.80 2kj3A17 ARG 238 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 2kj3A17 ARG 238 HG2 -0.13 -0.04 -0.03 -0.04 1.67 1.43 2kj3A17 ARG 238 HG3 -0.03 0.11 -0.17 -0.04 1.67 1.54 2kj3A17 ARG 238 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.16 2kj3A17 ARG 238 HD3 -0.09 -0.09 -0.06 -0.04 3.22 2.94 2kj3A17 VAL 239 H 0.09 0.28 0.14 -0.55 8.24 8.19 2kj3A17 VAL 239 HA -0.08 0.33 1.02 -0.75 4.13 4.64 2kj3A17 VAL 239 HB -0.03 0.01 -0.07 -0.04 2.12 1.98 2kj3A17 VAL 239 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 2kj3A17 VAL 239 HG23 0.01 0.02 -0.37 -0.04 0.95 0.57 2kj3A17 GLN 240 H -0.50 0.64 0.35 -0.55 8.47 8.42 2kj3A17 GLN 240 HA -0.23 0.20 0.75 -0.75 4.36 4.33 2kj3A17 GLN 240 HB2 -1.00 0.07 -0.14 -0.04 2.15 1.03 2kj3A17 GLN 240 HB3 -1.08 -0.10 0.00 -0.04 2.02 0.80 2kj3A17 GLN 240 HG2 -0.25 -0.07 -0.21 -0.04 2.40 1.84 2kj3A17 GLN 240 HG3 -0.23 -0.01 -0.42 -0.04 2.39 1.70 2kj3A17 GLN 240 HE21 0.03 -0.05 -0.07 -0.04 6.97 6.83 2kj3A17 GLN 240 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2kj3A17 LEU 241 H -0.13 0.28 0.06 -0.55 8.37 8.03 2kj3A17 LEU 241 HA -0.10 0.23 0.99 -0.75 4.35 4.72 2kj3A17 LEU 241 HB2 -0.07 -0.04 -0.15 -0.04 1.64 1.33 2kj3A17 LEU 241 HB3 -0.05 0.01 0.11 -0.04 1.64 1.67 2kj3A17 LEU 241 HG -0.04 -0.03 -0.01 -0.04 1.64 1.52 2kj3A17 LEU 241 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.83 2kj3A17 LEU 241 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.76 2kj3A17 GLY 242 H -0.06 0.89 0.28 -0.55 8.43 8.99 2kj3A17 GLY 242 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 2kj3A17 GLY 242 HA3 -0.03 0.18 1.09 -0.51 4.01 4.73 2kj3A17 ASN 243 H -0.01 0.32 0.16 -0.55 8.53 8.45 2kj3A17 ASN 243 HA 0.01 0.23 0.76 -0.75 4.76 5.00 2kj3A17 ASN 243 HB2 0.04 0.02 -0.01 -0.04 2.88 2.90 2kj3A17 ASN 243 HB3 0.01 -0.00 -0.07 -0.04 2.79 2.69 2kj3A17 ASN 243 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.87 2kj3A17 ASN 243 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 2kj3A17 VAL 244 H 0.06 0.82 0.27 -0.55 8.24 8.84 2kj3A17 VAL 244 HA 0.04 0.21 0.91 -0.75 4.13 4.54 2kj3A17 VAL 244 HB 0.11 -0.12 0.15 -0.04 2.12 2.21 2kj3A17 VAL 244 HG13 0.10 -0.02 -0.24 -0.04 0.97 0.77 2kj3A17 VAL 244 HG23 0.00 0.02 -0.25 -0.04 0.95 0.68 2kj3A17 VAL 245 H 0.05 0.29 0.04 -0.55 8.24 8.07 2kj3A17 VAL 245 HA 0.09 0.24 1.10 -0.75 4.13 4.81 2kj3A17 VAL 245 HB 0.19 -0.01 -0.10 -0.04 2.12 2.15 2kj3A17 VAL 245 HG13 0.05 0.01 0.02 -0.04 0.97 1.01 2kj3A17 VAL 245 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 2kj3A17 THR 246 H -0.02 0.57 0.22 -0.55 8.28 8.50 2kj3A17 THR 246 HA -0.01 0.28 0.99 -0.75 4.39 4.90 2kj3A17 THR 246 HB 0.03 0.01 0.02 -0.04 4.32 4.35 2kj3A17 THR 246 HG23 0.00 0.04 0.02 -0.04 1.22 1.24 2kj3A17 ALA 247 H -0.03 0.20 0.17 -0.55 8.40 8.20 2kj3A17 ALA 247 HA -0.07 0.13 0.30 -0.75 4.34 3.95 2kj3A17 ALA 247 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2kj3A17 ALA 248 H -0.03 0.03 -0.18 -0.55 8.40 7.68 2kj3A17 ALA 248 HA -0.00 0.12 0.30 -0.75 4.34 4.01 2kj3A17 ALA 248 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 2kj3A17 ALA 249 H -0.12 0.20 -0.49 -0.55 8.40 7.44 2kj3A17 ALA 249 HA -0.08 0.03 0.33 -0.75 4.34 3.86 2kj3A17 ALA 249 HB3 -0.77 0.01 -0.09 -0.04 1.41 0.52 2kj3A17 LEU 250 H -0.15 0.35 -0.45 -0.55 8.37 7.56 2kj3A17 LEU 250 HA -0.06 0.12 0.55 -0.75 4.35 4.21 2kj3A17 LEU 250 HB2 -0.10 0.10 0.20 -0.04 1.64 1.79 2kj3A17 LEU 250 HB3 -0.06 -0.03 0.07 -0.04 1.64 1.58 2kj3A17 LEU 250 HG -0.04 -0.03 -0.02 -0.04 1.64 1.51 2kj3A17 LEU 250 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 2kj3A17 LEU 250 HD23 -0.16 -0.06 -0.11 -0.04 0.89 0.52 2kj3A17 HIS 251 H 0.11 0.54 0.36 -0.55 8.41 8.88 2kj3A17 HIS 251 HA -0.00 0.17 0.74 -0.75 4.63 4.78 2kj3A17 HIS 251 HB2 0.01 0.04 0.05 -0.04 3.26 3.32 2kj3A17 HIS 251 HB3 0.01 -0.07 0.14 -0.04 3.20 3.24 2kj3A17 HIS 251 HD2 0.00 -0.05 0.05 -0.04 6.97 6.93 2kj3A17 HIS 251 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 2kj3A17 GLY 252 H 0.08 0.28 0.24 -0.55 8.43 8.49 2kj3A17 GLY 252 HA2 0.06 0.05 0.24 -0.51 4.01 3.85 2kj3A17 GLY 252 HA3 0.08 0.09 0.46 -0.51 4.01 4.12 2kj3A17 GLY 253 H 0.06 0.07 0.07 -0.55 8.43 8.09 2kj3A17 GLY 253 HA2 0.07 -0.01 0.27 -0.51 4.01 3.83 2kj3A17 GLY 253 HA3 0.15 0.28 0.89 -0.51 4.01 4.82 2kj3A17 ILE 254 H 0.04 0.06 0.11 -0.55 8.25 7.91 2kj3A17 ILE 254 HA 0.03 0.19 0.52 -0.75 4.18 4.17 2kj3A17 ILE 254 HB 0.02 0.00 0.09 -0.04 1.89 1.96 2kj3A17 ILE 254 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 2kj3A17 ILE 254 HG13 0.01 0.02 -0.16 -0.04 1.21 1.04 2kj3A17 ILE 254 HG23 0.02 0.00 0.09 -0.04 0.93 0.99 2kj3A17 ILE 254 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 2kj3A17 ARG 255 H 0.02 0.03 -0.07 -0.55 8.46 7.88 2kj3A17 ARG 255 HA 0.00 0.20 0.60 -0.75 4.34 4.39 2kj3A17 ARG 255 HB2 0.00 -0.00 0.03 -0.04 1.90 1.89 2kj3A17 ARG 255 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.88 2kj3A17 ARG 255 HG2 -0.01 -0.01 -0.22 -0.04 1.67 1.39 2kj3A17 ARG 255 HG3 -0.00 0.05 -0.07 -0.04 1.67 1.60 2kj3A17 ARG 255 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2kj3A17 ARG 255 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 2kj3A17 ILE 256 H 0.01 0.43 0.04 -0.55 8.25 8.17 2kj3A17 ILE 256 HA -0.06 0.12 0.96 -0.75 4.18 4.45 2kj3A17 ILE 256 HB 0.04 0.09 -0.03 -0.04 1.89 1.94 2kj3A17 ILE 256 HG12 -0.03 -0.03 -0.26 -0.04 1.49 1.13 2kj3A17 ILE 256 HG13 -0.15 -0.02 -0.02 -0.04 1.21 0.98 2kj3A17 ILE 256 HG23 0.03 0.02 0.08 -0.04 0.93 1.02 2kj3A17 ILE 256 HD13 0.13 -0.00 -0.07 -0.04 0.88 0.90 2kj3A17 SER 257 H -0.07 0.31 0.15 -0.55 8.46 8.30 2kj3A17 SER 257 HA -0.02 0.16 0.61 -0.75 4.49 4.48 2kj3A17 SER 257 HB2 -0.03 -0.01 -0.17 -0.04 3.95 3.69 2kj3A17 SER 257 HB3 -0.02 0.03 -0.11 -0.04 3.93 3.79 2kj3A17 ASP 258 H -0.02 0.24 0.06 -0.55 8.40 8.12 2kj3A17 ASP 258 HA -0.04 0.08 0.80 -0.75 4.63 4.72 2kj3A17 ASP 258 HB2 -0.02 -0.03 0.23 -0.04 2.71 2.85 2kj3A17 ASP 258 HB3 -0.02 0.08 -0.00 -0.04 2.70 2.72 2kj3A17 GLN 259 H -0.04 0.26 0.12 -0.55 8.47 8.27 2kj3A17 GLN 259 HA -0.02 0.14 0.54 -0.75 4.36 4.27 2kj3A17 GLN 259 HB2 -0.02 0.01 0.08 -0.04 2.15 2.18 2kj3A17 GLN 259 HB3 -0.03 0.03 0.02 -0.04 2.02 2.01 2kj3A17 GLN 259 HG2 -0.02 0.01 -0.12 -0.04 2.40 2.23 2kj3A17 GLN 259 HG3 -0.03 0.02 0.01 -0.04 2.39 2.35 2kj3A17 GLN 259 HE21 -0.02 0.01 0.06 -0.04 6.97 6.97 2kj3A17 GLN 259 HE22 -0.04 0.03 0.10 -0.04 7.69 7.74 2kj3A17 THR 260 H -0.02 0.03 -0.18 -0.55 8.28 7.55 2kj3A17 THR 260 HA -0.01 0.17 0.65 -0.75 4.39 4.44 2kj3A17 THR 260 HB -0.01 -0.03 0.04 -0.04 4.32 4.29 2kj3A17 THR 260 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.06 2kj3A17 THR 261 H -0.01 0.21 0.16 -0.55 8.28 8.09 2kj3A17 THR 261 HA -0.01 0.25 1.03 -0.75 4.39 4.91 2kj3A17 THR 261 HB -0.00 0.09 0.06 -0.04 4.32 4.42 2kj3A17 THR 261 HG23 -0.01 -0.03 0.08 -0.04 1.22 1.23 2kj3A17 ASN 262 H -0.00 0.54 0.32 -0.55 8.53 8.84 2kj3A17 ASN 262 HA -0.00 0.22 1.10 -0.75 4.76 5.33 2kj3A17 ASN 262 HB2 -0.00 0.01 -0.15 -0.04 2.88 2.70 2kj3A17 ASN 262 HB3 -0.00 -0.05 0.07 -0.04 2.79 2.77 2kj3A17 ASN 262 HD21 -0.00 -0.07 -0.31 -0.04 7.03 6.61 2kj3A17 ASN 262 HD22 0.00 0.00 -0.22 -0.04 7.74 7.49 2kj3A17 SER 263 H -0.00 0.24 0.14 -0.55 8.46 8.30 2kj3A17 SER 263 HA -0.00 0.25 0.89 -0.75 4.49 4.87 2kj3A17 SER 263 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.95 2kj3A17 SER 263 HB3 -0.00 0.03 0.00 -0.04 3.93 3.92 2kj3A17 VAL 264 H -0.00 0.82 0.33 -0.55 8.24 8.84 2kj3A17 VAL 264 HA 0.00 0.17 0.92 -0.75 4.13 4.46 2kj3A17 VAL 264 HB 0.00 0.02 -0.12 -0.04 2.12 1.98 2kj3A17 VAL 264 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 2kj3A17 VAL 264 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.77 2kj3A17 GLU 265 H 0.00 0.16 0.11 -0.55 8.60 8.33 2kj3A17 GLU 265 HA 0.00 0.13 0.76 -0.75 4.29 4.42 2kj3A17 GLU 265 HB2 0.00 -0.06 0.26 -0.04 2.09 2.24 2kj3A17 GLU 265 HB3 0.00 0.04 0.08 -0.04 1.99 2.08 2kj3A17 GLU 265 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 2kj3A17 GLU 265 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 2kj3A17 THR 266 H 0.00 0.15 0.17 -0.55 8.28 8.05 2kj3A17 THR 266 HA 0.00 0.30 1.03 -0.75 4.39 4.97 2kj3A17 THR 266 HB 0.01 0.04 -0.08 -0.04 4.32 4.24 2kj3A17 THR 266 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 2kj3A17 VAL 267 H 0.00 0.73 0.30 -0.55 8.24 8.72 2kj3A17 VAL 267 HA 0.01 0.15 0.86 -0.75 4.13 4.40 2kj3A17 VAL 267 HB 0.02 0.01 -0.05 -0.04 2.12 2.06 2kj3A17 VAL 267 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2kj3A17 VAL 267 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 2kj3A17 VAL 268 H 0.02 0.22 0.10 -0.55 8.24 8.03 2kj3A17 VAL 268 HA 0.01 0.38 1.12 -0.75 4.13 4.89 2kj3A17 VAL 268 HB 0.01 -0.01 -0.11 -0.04 2.12 1.96 2kj3A17 VAL 268 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2kj3A17 VAL 268 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 2kj3A17 GLY 269 H 0.02 0.86 0.43 -0.55 8.43 9.20 2kj3A17 GLY 269 HA2 0.04 0.16 0.96 -0.51 4.01 4.66 2kj3A17 GLY 269 HA3 0.04 0.01 0.30 -0.51 4.01 3.84 2kj3A17 LYS 270 H 0.03 0.24 0.08 -0.55 8.42 8.23 2kj3A17 LYS 270 HA 0.02 0.12 0.96 -0.75 4.32 4.67 2kj3A17 LYS 270 HB2 0.02 0.02 0.06 -0.04 1.87 1.92 2kj3A17 LYS 270 HB3 0.02 0.03 -0.05 -0.04 1.79 1.75 2kj3A17 LYS 270 HG2 0.02 -0.04 -0.51 -0.04 1.46 0.88 2kj3A17 LYS 270 HG3 0.01 0.03 -0.12 -0.04 1.46 1.34 2kj3A17 LYS 270 HD2 0.01 0.02 0.05 -0.04 1.69 1.74 2kj3A17 LYS 270 HD3 0.01 0.01 -0.10 -0.04 1.68 1.57 2kj3A17 LYS 270 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2kj3A17 LYS 270 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2kj3A17 GLY 271 H 0.02 0.25 0.09 -0.55 8.43 8.25 2kj3A17 GLY 271 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 2kj3A17 GLY 271 HA3 0.02 0.15 0.77 -0.51 4.01 4.43 2kj3A17 GLU 272 H 0.03 0.22 0.13 -0.55 8.60 8.43 2kj3A17 GLU 272 HA 0.03 0.20 0.39 -0.75 4.29 4.15 2kj3A17 GLU 272 HB2 0.03 0.00 0.12 -0.04 2.09 2.21 2kj3A17 GLU 272 HB3 0.03 0.04 0.18 -0.04 1.99 2.20 2kj3A17 GLU 272 HG2 0.02 -0.09 0.03 -0.04 2.34 2.25 2kj3A17 GLU 272 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2kj3A17 SER 273 H 0.04 0.13 -0.96 -0.55 8.46 7.13 2kj3A17 SER 273 HA 0.09 0.11 0.32 -0.75 4.49 4.26 2kj3A17 SER 273 HB2 0.05 -0.07 -0.12 -0.04 3.95 3.78 2kj3A17 SER 273 HB3 0.08 0.08 -0.04 -0.04 3.93 4.01 2kj3A17 ARG 274 H 0.19 0.23 0.20 -0.55 8.46 8.52 2kj3A17 ARG 274 HA 0.13 0.27 0.98 -0.75 4.34 4.98 2kj3A17 ARG 274 HB2 0.55 -0.05 0.08 -0.04 1.90 2.44 2kj3A17 ARG 274 HB3 -0.15 0.01 -0.01 -0.04 1.80 1.62 2kj3A17 ARG 274 HG2 0.01 0.10 -0.22 -0.04 1.67 1.52 2kj3A17 ARG 274 HG3 0.16 0.07 -0.15 -0.04 1.67 1.71 2kj3A17 ARG 274 HD2 0.45 -0.06 -0.01 -0.04 3.22 3.56 2kj3A17 ARG 274 HD3 -0.11 -0.00 -0.03 -0.04 3.22 3.04 2kj3A17 VAL 275 H 0.16 0.77 0.28 -0.55 8.24 8.90 2kj3A17 VAL 275 HA 0.30 0.16 0.95 -0.75 4.13 4.79 2kj3A17 VAL 275 HB 0.11 0.01 -0.27 -0.04 2.12 1.93 2kj3A17 VAL 275 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 2kj3A17 VAL 275 HG23 0.06 0.00 -0.17 -0.04 0.95 0.79 2kj3A17 LEU 276 H 0.22 0.23 0.09 -0.55 8.37 8.36 2kj3A17 LEU 276 HA -0.39 0.28 1.02 -0.75 4.35 4.50 2kj3A17 LEU 276 HB2 -0.90 -0.00 -0.13 -0.04 1.64 0.56 2kj3A17 LEU 276 HB3 0.22 -0.01 -0.01 -0.04 1.64 1.80 2kj3A17 LEU 276 HG 0.03 0.02 -0.54 -0.04 1.64 1.11 2kj3A17 LEU 276 HD13 -0.21 0.03 -0.52 -0.04 0.93 0.19 2kj3A17 LEU 276 HD23 0.12 -0.01 -0.23 -0.04 0.89 0.73 2kj3A17 ILE 277 H -0.15 0.84 0.18 -0.55 8.25 8.57 2kj3A17 ILE 277 HA -0.01 0.12 0.78 -0.75 4.18 4.32 2kj3A17 ILE 277 HB -0.06 0.00 0.27 -0.04 1.89 2.06 2kj3A17 ILE 277 HG12 -0.01 0.01 -0.17 -0.04 1.49 1.29 2kj3A17 ILE 277 HG13 -0.05 -0.04 -0.27 -0.04 1.21 0.81 2kj3A17 ILE 277 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.69 2kj3A17 ILE 277 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 2kj3A17 GLY 278 H 0.00 0.28 0.06 -0.55 8.43 8.23 2kj3A17 GLY 278 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.73 2kj3A17 GLY 278 HA3 -0.02 0.56 1.06 -0.51 4.01 5.10 2kj3A17 ASN 279 H 0.01 0.50 0.34 -0.55 8.53 8.82 2kj3A17 ASN 279 HA 0.03 0.11 0.67 -0.75 4.76 4.81 2kj3A17 ASN 279 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 2kj3A17 ASN 279 HB3 0.02 -0.01 0.15 -0.04 2.79 2.90 2kj3A17 ASN 279 HD21 -0.01 0.00 -0.12 -0.04 7.03 6.87 2kj3A17 ASN 279 HD22 -0.10 0.02 -0.15 -0.04 7.74 7.48 2kj3A17 GLU 280 H 0.07 0.26 0.17 -0.55 8.60 8.56 2kj3A17 GLU 280 HA 0.13 0.13 0.92 -0.75 4.29 4.72 2kj3A17 GLU 280 HB2 0.16 0.08 0.01 -0.04 2.09 2.30 2kj3A17 GLU 280 HB3 0.14 0.02 0.11 -0.04 1.99 2.22 2kj3A17 GLU 280 HG2 0.29 -0.00 -0.06 -0.04 2.34 2.52 2kj3A17 GLU 280 HG3 0.32 0.14 -0.07 -0.04 2.34 2.69 2kj3A17 TYR 281 H 0.20 0.85 0.30 -0.55 8.29 9.09 2kj3A17 TYR 281 HA 0.05 0.20 1.06 -0.75 4.56 5.11 2kj3A17 TYR 281 HB2 0.03 0.01 -0.11 -0.04 3.06 2.94 2kj3A17 TYR 281 HB3 0.04 -0.01 0.24 -0.04 2.98 3.21 2kj3A17 TYR 281 HD2 0.03 -0.07 0.02 -0.04 7.15 7.08 2kj3A17 TYR 281 HE2 0.03 0.04 -0.02 -0.04 6.85 6.86 2kj3A17 GLY 282 H 0.27 0.29 0.02 -0.55 8.43 8.46 2kj3A17 GLY 282 HA2 -0.01 0.11 0.35 -0.51 4.01 3.95 2kj3A17 GLY 282 HA3 0.02 0.10 0.67 -0.51 4.01 4.29 2kj3A17 GLY 283 H 0.13 0.08 -0.44 -0.55 8.43 7.66 2kj3A17 GLY 283 HA2 0.08 0.07 0.28 -0.51 4.01 3.93 2kj3A17 GLY 283 HA3 0.07 0.29 0.83 -0.51 4.01 4.69 2kj3A17 LYS 284 H 0.11 0.25 -0.48 -0.55 8.42 7.74 2kj3A17 LYS 284 HA 0.28 -0.01 0.59 -0.75 4.32 4.43 2kj3A17 LYS 284 HB2 0.22 0.16 -0.06 -0.04 1.87 2.15 2kj3A17 LYS 284 HB3 0.12 0.08 -0.06 -0.04 1.79 1.88 2kj3A17 LYS 284 HG2 0.08 -0.03 -0.11 -0.04 1.46 1.36 2kj3A17 LYS 284 HG3 0.07 -0.06 -0.22 -0.04 1.46 1.21 2kj3A17 LYS 284 HD2 0.09 -0.02 0.02 -0.04 1.69 1.74 2kj3A17 LYS 284 HD3 0.11 0.09 -0.06 -0.04 1.68 1.77 2kj3A17 LYS 284 HE2 0.07 -0.05 -0.01 -0.04 2.99 2.96 2kj3A17 LYS 284 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 2kj3A17 GLY 285 H 0.23 0.01 -0.12 -0.55 8.43 8.01 2kj3A17 GLY 285 HA2 0.10 0.30 0.82 -0.51 4.01 4.72 2kj3A17 GLY 285 HA3 0.12 -0.02 0.18 -0.51 4.01 3.77 2kj3A17 PHE 286 H 0.31 -0.07 -0.02 -0.55 8.34 8.01 2kj3A17 PHE 286 HA -0.13 0.16 0.43 -0.75 4.62 4.33 2kj3A17 PHE 286 HB2 -0.16 -0.02 -0.05 -0.04 3.15 2.88 2kj3A17 PHE 286 HB3 -0.34 -0.04 -0.05 -0.04 3.06 2.58 2kj3A17 PHE 286 HD2 -1.56 0.00 -0.20 -0.04 7.28 5.48 2kj3A17 PHE 286 HE2 -0.48 -0.00 -0.35 -0.04 7.38 6.51 2kj3A17 PHE 286 HZ -0.28 -0.05 -0.74 -0.04 7.32 6.21 2kj3A17 TRP 287 H 0.47 -0.08 -0.29 -0.55 7.97 7.53 2kj3A17 TRP 287 HA -0.23 0.18 0.81 -0.75 4.62 4.63 2kj3A17 TRP 287 HB2 0.03 -0.07 -0.05 -0.04 3.23 3.10 2kj3A17 TRP 287 HB3 0.01 0.12 -0.11 -0.04 3.23 3.22 2kj3A17 TRP 287 HD1 -0.01 0.04 -0.01 -0.04 7.22 7.20 2kj3A17 TRP 287 HE1 0.04 0.05 -0.04 -0.04 10.20 10.21 2kj3A17 TRP 287 HE3 0.16 -0.14 -0.04 -0.04 7.59 7.53 2kj3A17 TRP 287 HZ2 0.17 0.18 -0.17 -0.04 7.44 7.58 2kj3A17 TRP 287 HZ3 0.16 -0.02 -0.08 -0.04 7.13 7.16 2kj3A17 TRP 287 HH2 0.12 -0.04 -0.05 -0.04 7.19 7.18 2kj3A17 ASP 288 H 0.00 0.16 0.07 -0.55 8.40 8.08 2kj3A17 ASP 288 HA 0.02 0.09 0.26 -0.75 4.63 4.25 2kj3A17 ASP 288 HB2 0.01 -0.00 0.00 -0.04 2.71 2.68 2kj3A17 ASP 288 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 2kj3A17 ASN 289 H 0.17 0.34 -0.13 -0.55 8.53 8.36 2kj3A17 ASN 289 HA 0.13 0.10 0.09 -0.75 4.76 4.34 2kj3A17 ASN 289 HB2 0.07 0.30 0.11 -0.04 2.88 3.32 2kj3A17 ASN 289 HB3 0.08 -0.08 -0.23 -0.04 2.79 2.53 2kj3A17 ASN 289 HD21 0.10 -0.05 -0.36 -0.04 7.03 6.67 2kj3A17 ASN 289 HD22 0.08 0.04 -0.03 -0.04 7.74 7.79 2kj3A17 HIS 290 H 0.15 0.27 0.02 -0.55 8.41 8.30 2kj3A17 HIS 290 HA 0.06 0.16 0.84 -0.75 4.63 4.95 2kj3A17 HIS 290 HB2 -0.06 -0.01 -0.12 -0.04 3.26 3.03 2kj3A17 HIS 290 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.17 2kj3A17 HIS 290 HD2 -0.04 -0.03 -0.08 -0.04 6.97 6.77 2kj3A17 HIS 290 HE1 -0.05 -0.01 0.04 -0.04 7.75 7.69 2kj3A17 HIS 291 H -0.18 0.15 0.02 -0.55 8.41 7.86 2kj3A17 HIS 291 HA -0.02 0.07 0.54 -0.75 4.63 4.46 2kj3A17 HIS 291 HB2 -0.10 0.02 0.04 -0.04 3.26 3.18 2kj3A17 HIS 291 HB3 -0.21 0.01 0.03 -0.04 3.20 2.99 2kj3A17 HIS 291 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 2kj3A17 HIS 291 HE1 -0.18 0.02 -0.06 -0.04 7.75 7.49 2kj3A17 HIS 292 H -0.18 0.13 0.11 -0.55 8.41 7.93 2kj3A17 HIS 292 HA -0.30 0.12 0.38 -0.75 4.63 4.07 2kj3A17 HIS 292 HB2 -1.34 -0.01 0.06 -0.04 3.26 1.93 2kj3A17 HIS 292 HB3 -0.32 0.05 0.09 -0.04 3.20 2.98 2kj3A17 HIS 292 HD2 -0.10 -0.03 0.12 -0.04 6.97 6.92 2kj3A17 HIS 292 HE1 0.04 0.01 0.03 -0.04 7.75 7.78 2kj3A17 HIS 293 H -0.13 0.54 0.28 -0.55 8.41 8.56 2kj3A17 HIS 293 HA -0.21 0.12 0.78 -0.75 4.63 4.57 2kj3A17 HIS 293 HB2 -0.13 -0.00 0.05 -0.04 3.26 3.14 2kj3A17 HIS 293 HB3 -0.03 0.00 0.23 -0.04 3.20 3.35 2kj3A17 HIS 293 HD2 0.03 -0.02 0.02 -0.04 6.97 6.95 2kj3A17 HIS 293 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2kj3A17 HIS 294 H -0.04 0.42 -0.03 -0.55 8.41 8.21 2kj3A17 HIS 294 HA 0.01 0.18 0.74 -0.75 4.63 4.80 2kj3A17 HIS 294 HB2 0.02 -0.09 0.04 -0.04 3.26 3.19 2kj3A17 HIS 294 HB3 0.04 0.04 -0.23 -0.04 3.20 3.00 2kj3A17 HIS 294 HD2 0.03 0.02 -0.11 -0.04 6.97 6.86 2kj3A17 HIS 294 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 2kj3A17 HIS 295 H 0.08 0.12 0.03 -0.55 8.41 8.10 2kj3A17 HIS 295 HA -0.10 0.08 0.13 -0.75 4.63 3.99 2kj3A17 HIS 295 HB2 -0.03 0.27 0.24 -0.04 3.26 3.71 2kj3A17 HIS 295 HB3 -0.04 -0.02 -0.09 -0.04 3.20 3.01 2kj3A17 HIS 295 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 2kj3A17 HIS 295 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.70