============================================================================= 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 -9.992 29.476 -5.465 -99.200 -91.000 TYR 65 0.840 -13.545 28.967 0.057 -99.200 -91.000 PHE 70 1.000 -22.381 18.785 -7.899 -99.200 -91.000 TRP 71 1.040 -24.154 18.053 -4.069 -99.200 -91.000 TRP6 71 1.020 -22.238 18.367 -2.768 -99.200 -91.000 HIS 74 0.900 -34.886 24.470 2.002 -99.200 -91.000 HIS 75 0.900 -29.659 22.713 7.935 -99.200 -91.000 HIS 76 0.900 -37.390 19.763 6.296 -99.200 -91.000 HIS 77 0.900 -36.799 27.732 9.026 -99.200 -91.000 HIS 78 0.900 -40.590 25.188 10.488 -99.200 -91.000 HIS 79 0.900 -39.965 16.161 9.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj3A12 MET 217 HA 0.00 -0.08 0.18 -0.75 4.52 3.87 2kj3A12 MET 217 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.13 2kj3A12 MET 217 HB3 -0.00 -0.01 -0.05 -0.04 2.03 1.93 2kj3A12 MET 217 HG2 -0.00 -0.03 -0.00 -0.04 2.63 2.55 2kj3A12 MET 217 HG3 -0.00 0.00 -0.05 -0.04 2.56 2.47 2kj3A12 MET 217 HE3 -0.00 -0.02 -0.17 -0.04 2.10 1.87 2kj3A12 LYS 218 H 0.00 0.08 0.03 -0.55 8.42 7.98 2kj3A12 LYS 218 HA 0.00 0.09 0.46 -0.75 4.32 4.12 2kj3A12 LYS 218 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 2kj3A12 LYS 218 HB3 0.00 -0.03 0.18 -0.04 1.79 1.90 2kj3A12 LYS 218 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2kj3A12 LYS 218 HG3 0.00 0.02 -0.20 -0.04 1.46 1.24 2kj3A12 LYS 218 HD2 0.00 0.08 0.03 -0.04 1.69 1.76 2kj3A12 LYS 218 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 2kj3A12 LYS 218 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.88 2kj3A12 LYS 218 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2kj3A12 ILE 219 H -0.00 0.30 0.31 -0.55 8.25 8.31 2kj3A12 ILE 219 HA -0.00 0.11 0.71 -0.75 4.18 4.25 2kj3A12 ILE 219 HB -0.00 -0.03 -0.04 -0.04 1.89 1.78 2kj3A12 ILE 219 HG12 -0.00 0.10 0.15 -0.04 1.49 1.70 2kj3A12 ILE 219 HG13 -0.00 -0.10 -0.11 -0.04 1.21 0.96 2kj3A12 ILE 219 HG23 -0.00 0.06 -0.05 -0.04 0.93 0.90 2kj3A12 ILE 219 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 2kj3A12 ASP 220 H -0.00 0.17 0.04 -0.55 8.40 8.06 2kj3A12 ASP 220 HA -0.00 0.18 0.88 -0.75 4.63 4.93 2kj3A12 ASP 220 HB2 -0.00 0.03 0.05 -0.04 2.71 2.75 2kj3A12 ASP 220 HB3 -0.00 -0.01 0.21 -0.04 2.70 2.86 2kj3A12 ALA 221 H -0.00 0.46 -0.28 -0.55 8.40 8.03 2kj3A12 ALA 221 HA -0.00 0.13 0.49 -0.75 4.34 4.21 2kj3A12 ALA 221 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2kj3A12 ILE 222 H -0.00 0.21 -0.01 -0.55 8.25 7.90 2kj3A12 ILE 222 HA -0.00 0.19 1.10 -0.75 4.18 4.71 2kj3A12 ILE 222 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 2kj3A12 ILE 222 HG12 0.00 0.00 0.00 -0.04 1.49 1.45 2kj3A12 ILE 222 HG13 0.00 0.08 -0.03 -0.04 1.21 1.22 2kj3A12 ILE 222 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 2kj3A12 ILE 222 HD13 0.00 -0.06 -0.10 -0.04 0.88 0.69 2kj3A12 VAL 223 H 0.00 0.18 0.11 -0.55 8.24 7.98 2kj3A12 VAL 223 HA -0.00 0.26 0.84 -0.75 4.13 4.47 2kj3A12 VAL 223 HB -0.00 -0.03 0.03 -0.04 2.12 2.08 2kj3A12 VAL 223 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 2kj3A12 VAL 223 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 2kj3A12 GLY 224 H -0.00 0.13 -0.02 -0.55 8.43 7.99 2kj3A12 GLY 224 HA2 0.00 0.15 0.16 -0.51 4.01 3.82 2kj3A12 GLY 224 HA3 0.00 -0.02 0.26 -0.51 4.01 3.74 2kj3A12 ARG 225 H 0.00 0.35 0.27 -0.55 8.46 8.53 2kj3A12 ARG 225 HA 0.00 0.09 0.74 -0.75 4.34 4.42 2kj3A12 ARG 225 HB2 0.00 -0.03 0.15 -0.04 1.90 1.98 2kj3A12 ARG 225 HB3 0.00 0.03 -0.02 -0.04 1.80 1.77 2kj3A12 ARG 225 HG2 0.00 -0.02 -0.12 -0.04 1.67 1.49 2kj3A12 ARG 225 HG3 0.00 0.25 -0.04 -0.04 1.67 1.84 2kj3A12 ARG 225 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 2kj3A12 ARG 225 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 2kj3A12 ASN 226 H 0.01 0.22 0.19 -0.55 8.53 8.40 2kj3A12 ASN 226 HA 0.01 0.29 1.10 -0.75 4.76 5.41 2kj3A12 ASN 226 HB2 0.02 0.04 -0.05 -0.04 2.88 2.84 2kj3A12 ASN 226 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 2kj3A12 ASN 226 HD21 0.03 0.15 0.03 -0.04 7.03 7.20 2kj3A12 ASN 226 HD22 0.04 -0.10 -0.02 -0.04 7.74 7.62 2kj3A12 SER 227 H 0.01 0.64 0.24 -0.55 8.46 8.81 2kj3A12 SER 227 HA 0.01 0.16 0.85 -0.75 4.49 4.76 2kj3A12 SER 227 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2kj3A12 SER 227 HB3 0.00 0.04 -0.00 -0.04 3.93 3.94 2kj3A12 ALA 228 H 0.01 0.24 0.11 -0.55 8.40 8.21 2kj3A12 ALA 228 HA 0.01 0.16 0.96 -0.75 4.34 4.73 2kj3A12 ALA 228 HB3 0.01 0.00 -0.10 -0.04 1.41 1.28 2kj3A12 LYS 229 H 0.01 0.59 0.25 -0.55 8.42 8.72 2kj3A12 LYS 229 HA 0.00 0.10 0.77 -0.75 4.32 4.44 2kj3A12 LYS 229 HB2 0.01 -0.02 0.19 -0.04 1.87 2.01 2kj3A12 LYS 229 HB3 0.01 0.20 0.44 -0.04 1.79 2.40 2kj3A12 LYS 229 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 2kj3A12 LYS 229 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 2kj3A12 LYS 229 HD2 0.00 0.04 -0.41 -0.04 1.69 1.28 2kj3A12 LYS 229 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.55 2kj3A12 LYS 229 HE2 0.01 0.19 -0.04 -0.04 2.99 3.11 2kj3A12 LYS 229 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.80 2kj3A12 ASP 230 H 0.01 0.71 0.32 -0.55 8.40 8.90 2kj3A12 ASP 230 HA 0.01 0.21 0.97 -0.75 4.63 5.06 2kj3A12 ASP 230 HB2 0.01 0.04 -0.11 -0.04 2.71 2.60 2kj3A12 ASP 230 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 2kj3A12 ILE 231 H 0.01 0.26 0.11 -0.55 8.25 8.08 2kj3A12 ILE 231 HA 0.02 0.27 0.99 -0.75 4.18 4.70 2kj3A12 ILE 231 HB 0.01 0.00 0.04 -0.04 1.89 1.90 2kj3A12 ILE 231 HG12 0.02 0.02 -0.26 -0.04 1.49 1.22 2kj3A12 ILE 231 HG13 0.01 -0.03 -0.49 -0.04 1.21 0.66 2kj3A12 ILE 231 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.64 2kj3A12 ILE 231 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 2kj3A12 ARG 232 H 0.02 0.86 0.37 -0.55 8.46 9.15 2kj3A12 ARG 232 HA 0.01 0.19 1.02 -0.75 4.34 4.80 2kj3A12 ARG 232 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 2kj3A12 ARG 232 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 2kj3A12 ARG 232 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 2kj3A12 ARG 232 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 2kj3A12 ARG 232 HD2 0.01 0.09 -0.38 -0.04 3.22 2.90 2kj3A12 ARG 232 HD3 0.01 -0.03 -0.18 -0.04 3.22 2.98 2kj3A12 THR 233 H 0.01 0.29 0.12 -0.55 8.28 8.16 2kj3A12 THR 233 HA 0.03 0.16 0.90 -0.75 4.39 4.72 2kj3A12 THR 233 HB 0.03 0.02 -0.23 -0.04 4.32 4.10 2kj3A12 THR 233 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2kj3A12 GLU 234 H 0.02 0.54 0.25 -0.55 8.60 8.86 2kj3A12 GLU 234 HA 0.01 0.11 0.55 -0.75 4.29 4.22 2kj3A12 GLU 234 HB2 0.01 -0.05 0.12 -0.04 2.09 2.14 2kj3A12 GLU 234 HB3 0.01 0.13 0.01 -0.04 1.99 2.11 2kj3A12 GLU 234 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 2kj3A12 GLU 234 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 2kj3A12 GLU 235 H 0.01 0.20 0.17 -0.55 8.60 8.43 2kj3A12 GLU 235 HA 0.01 0.10 0.44 -0.75 4.29 4.09 2kj3A12 GLU 235 HB2 0.02 -0.11 0.14 -0.04 2.09 2.09 2kj3A12 GLU 235 HB3 0.01 0.07 0.21 -0.04 1.99 2.24 2kj3A12 GLU 235 HG2 0.01 -0.04 -0.11 -0.04 2.34 2.16 2kj3A12 GLU 235 HG3 0.01 0.07 -0.01 -0.04 2.34 2.36 2kj3A12 ARG 236 H 0.02 0.13 0.09 -0.55 8.46 8.14 2kj3A12 ARG 236 HA 0.02 0.08 0.27 -0.75 4.34 3.96 2kj3A12 ARG 236 HB2 0.02 0.05 -0.10 -0.04 1.90 1.83 2kj3A12 ARG 236 HB3 0.03 0.07 0.21 -0.04 1.80 2.06 2kj3A12 ARG 236 HG2 0.02 0.06 0.00 -0.04 1.67 1.71 2kj3A12 ARG 236 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 2kj3A12 ARG 236 HD2 0.01 0.02 -0.18 -0.04 3.22 3.03 2kj3A12 ARG 236 HD3 0.01 0.06 -0.03 -0.04 3.22 3.21 2kj3A12 ALA 237 H 0.03 -0.08 -0.72 -0.55 8.40 7.08 2kj3A12 ALA 237 HA 0.06 0.27 0.64 -0.75 4.34 4.55 2kj3A12 ALA 237 HB3 0.05 -0.01 -0.07 -0.04 1.41 1.33 2kj3A12 ARG 238 H 0.11 0.81 0.32 -0.55 8.46 9.15 2kj3A12 ARG 238 HA 0.04 0.14 0.89 -0.75 4.34 4.66 2kj3A12 ARG 238 HB2 0.19 0.05 0.07 -0.04 1.90 2.17 2kj3A12 ARG 238 HB3 0.14 -0.02 -0.08 -0.04 1.80 1.80 2kj3A12 ARG 238 HG2 0.04 -0.02 -0.05 -0.04 1.67 1.60 2kj3A12 ARG 238 HG3 0.05 0.09 -0.43 -0.04 1.67 1.35 2kj3A12 ARG 238 HD2 0.14 -0.01 -0.07 -0.04 3.22 3.23 2kj3A12 ARG 238 HD3 0.06 -0.03 -0.08 -0.04 3.22 3.13 2kj3A12 VAL 239 H -0.03 0.24 0.10 -0.55 8.24 8.01 2kj3A12 VAL 239 HA 0.04 0.18 0.92 -0.75 4.13 4.52 2kj3A12 VAL 239 HB -0.03 0.01 -0.01 -0.04 2.12 2.05 2kj3A12 VAL 239 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.60 2kj3A12 VAL 239 HG23 0.03 -0.00 -0.34 -0.04 0.95 0.59 2kj3A12 GLN 240 H -0.10 0.77 0.26 -0.55 8.47 8.86 2kj3A12 GLN 240 HA -0.29 0.19 0.92 -0.75 4.36 4.42 2kj3A12 GLN 240 HB2 -1.20 0.03 -0.10 -0.04 2.15 0.84 2kj3A12 GLN 240 HB3 -0.45 -0.02 0.16 -0.04 2.02 1.67 2kj3A12 GLN 240 HG2 -0.49 -0.09 -0.16 -0.04 2.40 1.62 2kj3A12 GLN 240 HG3 -0.25 -0.03 -0.43 -0.04 2.39 1.63 2kj3A12 GLN 240 HE21 -0.17 -0.10 -0.37 -0.04 6.97 6.29 2kj3A12 GLN 240 HE22 -0.18 0.05 -0.08 -0.04 7.69 7.44 2kj3A12 LEU 241 H -0.13 0.27 0.03 -0.55 8.37 8.00 2kj3A12 LEU 241 HA -0.04 0.29 1.01 -0.75 4.35 4.86 2kj3A12 LEU 241 HB2 -0.04 -0.04 -0.10 -0.04 1.64 1.42 2kj3A12 LEU 241 HB3 -0.05 0.00 0.11 -0.04 1.64 1.66 2kj3A12 LEU 241 HG -0.02 0.00 -0.03 -0.04 1.64 1.55 2kj3A12 LEU 241 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.73 2kj3A12 LEU 241 HD23 -0.00 0.04 -0.00 -0.04 0.89 0.88 2kj3A12 GLY 242 H -0.03 0.73 0.25 -0.55 8.43 8.83 2kj3A12 GLY 242 HA2 -0.03 0.04 0.32 -0.51 4.01 3.83 2kj3A12 GLY 242 HA3 -0.05 0.17 1.02 -0.51 4.01 4.64 2kj3A12 ASN 243 H -0.06 0.29 0.11 -0.55 8.53 8.33 2kj3A12 ASN 243 HA -0.02 0.17 0.96 -0.75 4.76 5.11 2kj3A12 ASN 243 HB2 -0.01 0.05 -0.14 -0.04 2.88 2.74 2kj3A12 ASN 243 HB3 -0.03 0.01 0.04 -0.04 2.79 2.76 2kj3A12 ASN 243 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.90 2kj3A12 ASN 243 HD22 -0.01 -0.02 -0.16 -0.04 7.74 7.51 2kj3A12 VAL 244 H -0.02 0.81 0.30 -0.55 8.24 8.78 2kj3A12 VAL 244 HA -0.08 0.20 0.92 -0.75 4.13 4.41 2kj3A12 VAL 244 HB -0.04 -0.09 0.20 -0.04 2.12 2.15 2kj3A12 VAL 244 HG13 -0.05 -0.03 -0.22 -0.04 0.97 0.63 2kj3A12 VAL 244 HG23 -0.15 0.02 -0.18 -0.04 0.95 0.59 2kj3A12 VAL 245 H -0.08 0.29 0.08 -0.55 8.24 7.97 2kj3A12 VAL 245 HA 0.01 0.17 1.13 -0.75 4.13 4.68 2kj3A12 VAL 245 HB -0.11 0.05 -0.02 -0.04 2.12 2.01 2kj3A12 VAL 245 HG13 -0.30 -0.01 -0.21 -0.04 0.97 0.41 2kj3A12 VAL 245 HG23 -0.30 0.02 0.05 -0.04 0.95 0.67 2kj3A12 THR 246 H -0.08 0.69 0.25 -0.55 8.28 8.59 2kj3A12 THR 246 HA -0.04 0.14 0.45 -0.75 4.39 4.18 2kj3A12 THR 246 HB -0.11 -0.07 0.14 -0.04 4.32 4.24 2kj3A12 THR 246 HG23 -0.03 -0.02 0.04 -0.04 1.22 1.17 2kj3A12 ALA 247 H -0.03 0.18 0.17 -0.55 8.40 8.17 2kj3A12 ALA 247 HA -0.02 0.13 0.41 -0.75 4.34 4.10 2kj3A12 ALA 247 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 2kj3A12 ALA 248 H -0.05 0.05 -0.06 -0.55 8.40 7.80 2kj3A12 ALA 248 HA -0.04 0.11 0.29 -0.75 4.34 3.95 2kj3A12 ALA 248 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 2kj3A12 ALA 249 H -0.17 0.01 -0.71 -0.55 8.40 6.98 2kj3A12 ALA 249 HA -0.35 0.08 0.34 -0.75 4.34 3.66 2kj3A12 ALA 249 HB3 -1.06 -0.01 -0.20 -0.04 1.41 0.10 2kj3A12 LEU 250 H -0.09 0.31 -0.40 -0.55 8.37 7.64 2kj3A12 LEU 250 HA 0.03 -0.03 0.33 -0.75 4.35 3.92 2kj3A12 LEU 250 HB2 0.05 0.20 0.23 -0.04 1.64 2.07 2kj3A12 LEU 250 HB3 0.06 -0.04 -0.01 -0.04 1.64 1.61 2kj3A12 LEU 250 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 2kj3A12 LEU 250 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2kj3A12 LEU 250 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.62 2kj3A12 HIS 251 H 0.17 0.13 -0.02 -0.55 8.41 8.15 2kj3A12 HIS 251 HA 0.37 0.04 0.28 -0.75 4.63 4.56 2kj3A12 HIS 251 HB2 0.10 0.00 0.02 -0.04 3.26 3.34 2kj3A12 HIS 251 HB3 0.06 0.02 0.16 -0.04 3.20 3.41 2kj3A12 HIS 251 HD2 0.18 -0.01 -0.09 -0.04 6.97 7.01 2kj3A12 HIS 251 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 2kj3A12 GLY 252 H 0.26 0.51 0.16 -0.55 8.43 8.82 2kj3A12 GLY 252 HA2 -0.13 0.04 0.46 -0.51 4.01 3.87 2kj3A12 GLY 252 HA3 0.00 0.05 0.35 -0.51 4.01 3.89 2kj3A12 GLY 253 H -0.16 0.07 0.02 -0.55 8.43 7.82 2kj3A12 GLY 253 HA2 -0.14 0.12 0.45 -0.51 4.01 3.93 2kj3A12 GLY 253 HA3 -0.14 -0.02 0.24 -0.51 4.01 3.58 2kj3A12 ILE 254 H -0.07 0.18 0.03 -0.55 8.25 7.84 2kj3A12 ILE 254 HA -0.03 0.18 0.94 -0.75 4.18 4.52 2kj3A12 ILE 254 HB -0.02 -0.01 0.22 -0.04 1.89 2.04 2kj3A12 ILE 254 HG12 -0.01 0.05 -0.09 -0.04 1.49 1.40 2kj3A12 ILE 254 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.09 2kj3A12 ILE 254 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 2kj3A12 ILE 254 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 2kj3A12 ARG 255 H -0.03 0.21 -0.06 -0.55 8.46 8.02 2kj3A12 ARG 255 HA -0.02 -0.00 0.29 -0.75 4.34 3.85 2kj3A12 ARG 255 HB2 -0.02 0.08 -0.17 -0.04 1.90 1.75 2kj3A12 ARG 255 HB3 -0.02 -0.01 -0.04 -0.04 1.80 1.70 2kj3A12 ARG 255 HG2 -0.02 0.02 -0.00 -0.04 1.67 1.63 2kj3A12 ARG 255 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.56 2kj3A12 ARG 255 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.13 2kj3A12 ARG 255 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2kj3A12 ILE 256 H -0.03 0.13 -0.06 -0.55 8.25 7.74 2kj3A12 ILE 256 HA -0.03 0.16 0.76 -0.75 4.18 4.32 2kj3A12 ILE 256 HB -0.02 0.02 0.15 -0.04 1.89 2.00 2kj3A12 ILE 256 HG12 -0.06 0.05 -0.12 -0.04 1.49 1.32 2kj3A12 ILE 256 HG13 -0.05 -0.08 -0.12 -0.04 1.21 0.93 2kj3A12 ILE 256 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 2kj3A12 ILE 256 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.77 2kj3A12 SER 257 H -0.02 0.40 0.02 -0.55 8.46 8.32 2kj3A12 SER 257 HA -0.01 0.13 0.56 -0.75 4.49 4.42 2kj3A12 SER 257 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.04 2kj3A12 SER 257 HB3 -0.01 0.01 0.01 -0.04 3.93 3.91 2kj3A12 ASP 258 H -0.01 0.13 -0.01 -0.55 8.40 7.97 2kj3A12 ASP 258 HA -0.00 0.26 0.99 -0.75 4.63 5.13 2kj3A12 ASP 258 HB2 -0.00 -0.02 -0.11 -0.04 2.71 2.54 2kj3A12 ASP 258 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.80 2kj3A12 GLN 259 H -0.00 0.28 0.01 -0.55 8.47 8.21 2kj3A12 GLN 259 HA -0.00 0.19 0.88 -0.75 4.36 4.68 2kj3A12 GLN 259 HB2 -0.01 -0.01 -0.15 -0.04 2.15 1.93 2kj3A12 GLN 259 HB3 -0.00 0.01 -0.11 -0.04 2.02 1.88 2kj3A12 GLN 259 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 2kj3A12 GLN 259 HG3 -0.00 -0.01 -0.00 -0.04 2.39 2.33 2kj3A12 GLN 259 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 2kj3A12 GLN 259 HE22 0.01 0.06 0.04 -0.04 7.69 7.76 2kj3A12 THR 260 H 0.01 0.11 0.12 -0.55 8.28 7.97 2kj3A12 THR 260 HA 0.01 0.11 0.57 -0.75 4.39 4.32 2kj3A12 THR 260 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2kj3A12 THR 260 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 2kj3A12 THR 261 H 0.01 0.15 0.17 -0.55 8.28 8.07 2kj3A12 THR 261 HA 0.01 0.19 0.95 -0.75 4.39 4.79 2kj3A12 THR 261 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 2kj3A12 THR 261 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 2kj3A12 ASN 262 H 0.01 0.64 0.34 -0.55 8.53 8.97 2kj3A12 ASN 262 HA 0.01 0.18 1.00 -0.75 4.76 5.20 2kj3A12 ASN 262 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 2kj3A12 ASN 262 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.75 2kj3A12 ASN 262 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 2kj3A12 ASN 262 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 2kj3A12 SER 263 H 0.01 0.25 0.16 -0.55 8.46 8.33 2kj3A12 SER 263 HA 0.01 0.31 0.90 -0.75 4.49 4.96 2kj3A12 SER 263 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2kj3A12 SER 263 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 2kj3A12 VAL 264 H 0.01 0.75 0.34 -0.55 8.24 8.80 2kj3A12 VAL 264 HA 0.01 0.18 0.98 -0.75 4.13 4.56 2kj3A12 VAL 264 HB 0.02 0.03 -0.06 -0.04 2.12 2.08 2kj3A12 VAL 264 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2kj3A12 VAL 264 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.73 2kj3A12 GLU 265 H 0.01 0.18 0.12 -0.55 8.60 8.36 2kj3A12 GLU 265 HA 0.01 0.14 0.92 -0.75 4.29 4.61 2kj3A12 GLU 265 HB2 0.01 -0.02 0.22 -0.04 2.09 2.26 2kj3A12 GLU 265 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 2kj3A12 GLU 265 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 2kj3A12 GLU 265 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2kj3A12 THR 266 H 0.01 0.15 0.15 -0.55 8.28 8.04 2kj3A12 THR 266 HA 0.01 0.34 1.09 -0.75 4.39 5.08 2kj3A12 THR 266 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 2kj3A12 THR 266 HG23 0.01 -0.00 -0.24 -0.04 1.22 0.95 2kj3A12 VAL 267 H 0.02 0.68 0.26 -0.55 8.24 8.65 2kj3A12 VAL 267 HA 0.02 0.16 0.85 -0.75 4.13 4.41 2kj3A12 VAL 267 HB 0.03 0.01 -0.07 -0.04 2.12 2.05 2kj3A12 VAL 267 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 2kj3A12 VAL 267 HG23 0.05 0.00 -0.16 -0.04 0.95 0.80 2kj3A12 VAL 268 H 0.02 0.24 0.11 -0.55 8.24 8.07 2kj3A12 VAL 268 HA 0.02 0.32 1.07 -0.75 4.13 4.79 2kj3A12 VAL 268 HB 0.01 -0.02 -0.13 -0.04 2.12 1.94 2kj3A12 VAL 268 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2kj3A12 VAL 268 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 2kj3A12 GLY 269 H 0.03 0.65 0.25 -0.55 8.43 8.81 2kj3A12 GLY 269 HA2 0.03 0.20 0.90 -0.51 4.01 4.64 2kj3A12 GLY 269 HA3 0.04 -0.02 0.30 -0.51 4.01 3.82 2kj3A12 LYS 270 H 0.02 0.29 0.03 -0.55 8.42 8.21 2kj3A12 LYS 270 HA 0.02 0.18 0.87 -0.75 4.32 4.63 2kj3A12 LYS 270 HB2 0.01 -0.02 -0.19 -0.04 1.87 1.64 2kj3A12 LYS 270 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 2kj3A12 LYS 270 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 2kj3A12 LYS 270 HG3 0.01 0.04 -0.17 -0.04 1.46 1.30 2kj3A12 LYS 270 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 2kj3A12 LYS 270 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2kj3A12 LYS 270 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2kj3A12 LYS 270 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2kj3A12 GLY 271 H 0.02 0.32 0.21 -0.55 8.43 8.44 2kj3A12 GLY 271 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 2kj3A12 GLY 271 HA3 0.01 0.09 0.41 -0.51 4.01 4.01 2kj3A12 GLU 272 H 0.03 0.66 0.18 -0.55 8.60 8.92 2kj3A12 GLU 272 HA 0.04 0.22 0.15 -0.75 4.29 3.95 2kj3A12 GLU 272 HB2 0.02 0.10 -0.02 -0.04 2.09 2.15 2kj3A12 GLU 272 HB3 0.03 -0.02 0.18 -0.04 1.99 2.14 2kj3A12 GLU 272 HG2 0.03 0.12 0.07 -0.04 2.34 2.52 2kj3A12 GLU 272 HG3 0.02 -0.08 -0.09 -0.04 2.34 2.15 2kj3A12 SER 273 H 0.05 -0.02 -0.26 -0.55 8.46 7.68 2kj3A12 SER 273 HA 0.06 0.24 0.81 -0.75 4.49 4.85 2kj3A12 SER 273 HB2 0.06 -0.11 -0.03 -0.04 3.95 3.83 2kj3A12 SER 273 HB3 0.07 0.07 -0.02 -0.04 3.93 4.01 2kj3A12 ARG 274 H 0.14 0.27 0.12 -0.55 8.46 8.44 2kj3A12 ARG 274 HA 0.28 0.37 0.90 -0.75 4.34 5.13 2kj3A12 ARG 274 HB2 0.41 -0.03 0.05 -0.04 1.90 2.29 2kj3A12 ARG 274 HB3 0.31 -0.03 -0.07 -0.04 1.80 1.97 2kj3A12 ARG 274 HG2 0.14 0.02 -0.09 -0.04 1.67 1.70 2kj3A12 ARG 274 HG3 0.18 0.06 -0.17 -0.04 1.67 1.70 2kj3A12 ARG 274 HD2 0.10 -0.05 -0.57 -0.04 3.22 2.66 2kj3A12 ARG 274 HD3 0.10 -0.03 -0.06 -0.04 3.22 3.18 2kj3A12 VAL 275 H 0.34 0.64 0.25 -0.55 8.24 8.92 2kj3A12 VAL 275 HA 0.42 0.21 1.02 -0.75 4.13 5.03 2kj3A12 VAL 275 HB 0.16 0.03 -0.09 -0.04 2.12 2.18 2kj3A12 VAL 275 HG13 0.12 0.02 -0.34 -0.04 0.97 0.73 2kj3A12 VAL 275 HG23 0.10 0.01 -0.19 -0.04 0.95 0.83 2kj3A12 LEU 276 H 0.50 0.26 0.08 -0.55 8.37 8.66 2kj3A12 LEU 276 HA 0.07 0.32 0.91 -0.75 4.35 4.89 2kj3A12 LEU 276 HB2 -0.06 -0.01 -0.09 -0.04 1.64 1.43 2kj3A12 LEU 276 HB3 0.45 -0.01 0.00 -0.04 1.64 2.03 2kj3A12 LEU 276 HG 0.14 -0.02 -0.45 -0.04 1.64 1.27 2kj3A12 LEU 276 HD13 -0.07 0.04 -0.39 -0.04 0.93 0.46 2kj3A12 LEU 276 HD23 -0.12 -0.02 -0.18 -0.04 0.89 0.53 2kj3A12 ILE 277 H 0.03 0.89 0.17 -0.55 8.25 8.79 2kj3A12 ILE 277 HA 0.08 0.17 0.91 -0.75 4.18 4.58 2kj3A12 ILE 277 HB 0.02 -0.03 0.17 -0.04 1.89 2.00 2kj3A12 ILE 277 HG12 0.07 0.04 -0.25 -0.04 1.49 1.31 2kj3A12 ILE 277 HG13 0.06 -0.04 -0.33 -0.04 1.21 0.87 2kj3A12 ILE 277 HG23 0.03 0.01 -0.15 -0.04 0.93 0.77 2kj3A12 ILE 277 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.70 2kj3A12 GLY 278 H 0.06 0.27 -0.05 -0.55 8.43 8.18 2kj3A12 GLY 278 HA2 0.02 0.01 0.26 -0.51 4.01 3.79 2kj3A12 GLY 278 HA3 0.01 0.40 0.95 -0.51 4.01 4.86 2kj3A12 ASN 279 H 0.01 0.53 0.35 -0.55 8.53 8.87 2kj3A12 ASN 279 HA 0.06 0.20 0.97 -0.75 4.76 5.24 2kj3A12 ASN 279 HB2 0.02 0.09 -0.05 -0.04 2.88 2.90 2kj3A12 ASN 279 HB3 0.02 -0.04 0.10 -0.04 2.79 2.83 2kj3A12 ASN 279 HD21 0.04 -0.08 -0.31 -0.04 7.03 6.65 2kj3A12 ASN 279 HD22 0.04 0.01 -0.24 -0.04 7.74 7.52 2kj3A12 GLU 280 H 0.09 0.30 0.13 -0.55 8.60 8.58 2kj3A12 GLU 280 HA 0.07 0.26 1.00 -0.75 4.29 4.86 2kj3A12 GLU 280 HB2 0.13 0.05 -0.18 -0.04 2.09 2.05 2kj3A12 GLU 280 HB3 0.18 0.05 0.08 -0.04 1.99 2.25 2kj3A12 GLU 280 HG2 0.07 0.06 0.04 -0.04 2.34 2.46 2kj3A12 GLU 280 HG3 0.21 0.02 -0.08 -0.04 2.34 2.45 2kj3A12 TYR 281 H 0.13 0.87 0.35 -0.55 8.29 9.09 2kj3A12 TYR 281 HA 0.04 0.21 1.02 -0.75 4.56 5.08 2kj3A12 TYR 281 HB2 0.04 0.03 -0.05 -0.04 3.06 3.04 2kj3A12 TYR 281 HB3 0.00 -0.03 0.20 -0.04 2.98 3.11 2kj3A12 TYR 281 HD2 0.09 -0.07 -0.03 -0.04 7.15 7.10 2kj3A12 TYR 281 HE2 0.08 0.03 -0.14 -0.04 6.85 6.79 2kj3A12 GLY 282 H 0.13 0.31 -0.04 -0.55 8.43 8.29 2kj3A12 GLY 282 HA2 -0.24 0.13 0.34 -0.51 4.01 3.73 2kj3A12 GLY 282 HA3 -0.08 0.02 0.73 -0.51 4.01 4.18 2kj3A12 GLY 283 H 0.07 -0.11 -0.04 -0.55 8.43 7.80 2kj3A12 GLY 283 HA2 0.06 0.09 0.29 -0.51 4.01 3.94 2kj3A12 GLY 283 HA3 0.03 0.35 0.93 -0.51 4.01 4.81 2kj3A12 LYS 284 H 0.11 -0.37 0.13 -0.55 8.42 7.74 2kj3A12 LYS 284 HA 0.19 0.12 0.16 -0.75 4.32 4.04 2kj3A12 LYS 284 HB2 0.11 -0.34 0.26 -0.04 1.87 1.86 2kj3A12 LYS 284 HB3 0.06 0.41 0.31 -0.04 1.79 2.53 2kj3A12 LYS 284 HG2 0.07 0.09 -0.27 -0.04 1.46 1.31 2kj3A12 LYS 284 HG3 0.06 0.02 -0.05 -0.04 1.46 1.44 2kj3A12 LYS 284 HD2 0.03 0.16 -0.27 -0.04 1.69 1.58 2kj3A12 LYS 284 HD3 0.03 -0.18 -0.37 -0.04 1.68 1.11 2kj3A12 LYS 284 HE2 0.01 0.01 -0.12 -0.04 2.99 2.85 2kj3A12 LYS 284 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.84 2kj3A12 GLY 285 H 0.13 -0.26 0.08 -0.55 8.43 7.83 2kj3A12 GLY 285 HA2 0.02 0.07 0.25 -0.51 4.01 3.83 2kj3A12 GLY 285 HA3 -0.08 0.04 0.30 -0.51 4.01 3.76 2kj3A12 PHE 286 H -0.32 0.15 0.12 -0.55 8.34 7.73 2kj3A12 PHE 286 HA -0.12 0.19 0.62 -0.75 4.62 4.55 2kj3A12 PHE 286 HB2 -0.19 0.07 0.05 -0.04 3.15 3.05 2kj3A12 PHE 286 HB3 -0.28 -0.06 -0.03 -0.04 3.06 2.66 2kj3A12 PHE 286 HD2 -0.57 -0.05 -0.09 -0.04 7.28 6.53 2kj3A12 PHE 286 HE2 -0.54 -0.00 -0.26 -0.04 7.38 6.53 2kj3A12 PHE 286 HZ -0.15 0.00 -0.28 -0.04 7.32 6.85 2kj3A12 TRP 287 H -0.29 0.08 -0.08 -0.55 7.97 7.14 2kj3A12 TRP 287 HA -0.50 0.12 0.42 -0.75 4.62 3.90 2kj3A12 TRP 287 HB2 -0.21 0.03 -0.02 -0.04 3.23 3.00 2kj3A12 TRP 287 HB3 -0.23 0.07 -0.18 -0.04 3.23 2.84 2kj3A12 TRP 287 HD1 -0.44 0.06 -0.10 -0.04 7.22 6.70 2kj3A12 TRP 287 HE1 -0.08 0.12 -0.47 -0.04 10.20 9.72 2kj3A12 TRP 287 HE3 -0.10 0.21 -0.29 -0.04 7.59 7.37 2kj3A12 TRP 287 HZ2 0.10 -0.11 -0.09 -0.04 7.44 7.30 2kj3A12 TRP 287 HZ3 0.02 -0.08 -0.20 -0.04 7.13 6.82 2kj3A12 TRP 287 HH2 0.06 0.04 -0.09 -0.04 7.19 7.16 2kj3A12 ASP 288 H 0.17 0.32 -0.17 -0.55 8.40 8.17 2kj3A12 ASP 288 HA 0.09 -0.10 0.28 -0.75 4.63 4.14 2kj3A12 ASP 288 HB2 0.04 -0.02 -0.16 -0.04 2.71 2.53 2kj3A12 ASP 288 HB3 0.05 0.18 0.23 -0.04 2.70 3.11 2kj3A12 ASN 289 H 0.07 0.10 0.07 -0.55 8.53 8.21 2kj3A12 ASN 289 HA 0.02 0.22 0.74 -0.75 4.76 4.98 2kj3A12 ASN 289 HB2 -0.10 -0.03 -0.08 -0.04 2.88 2.63 2kj3A12 ASN 289 HB3 -0.05 -0.02 0.08 -0.04 2.79 2.76 2kj3A12 ASN 289 HD21 -0.07 -0.08 -0.41 -0.04 7.03 6.43 2kj3A12 ASN 289 HD22 -0.05 0.03 -0.27 -0.04 7.74 7.41 2kj3A12 HIS 290 H 0.12 0.24 0.10 -0.55 8.41 8.32 2kj3A12 HIS 290 HA 0.05 0.07 0.68 -0.75 4.63 4.68 2kj3A12 HIS 290 HB2 0.02 0.03 0.06 -0.04 3.26 3.33 2kj3A12 HIS 290 HB3 0.01 -0.01 0.12 -0.04 3.20 3.27 2kj3A12 HIS 290 HD2 0.02 -0.01 0.00 -0.04 6.97 6.94 2kj3A12 HIS 290 HE1 0.07 -0.10 0.00 -0.04 7.75 7.67 2kj3A12 HIS 291 H -0.09 0.19 0.14 -0.55 8.41 8.11 2kj3A12 HIS 291 HA -0.08 0.08 0.66 -0.75 4.63 4.54 2kj3A12 HIS 291 HB2 -0.08 0.04 0.08 -0.04 3.26 3.26 2kj3A12 HIS 291 HB3 -0.13 -0.01 0.08 -0.04 3.20 3.09 2kj3A12 HIS 291 HD2 -0.03 -0.08 0.05 -0.04 6.97 6.86 2kj3A12 HIS 291 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.63 2kj3A12 HIS 292 H 0.18 0.15 0.09 -0.55 8.41 8.29 2kj3A12 HIS 292 HA -0.02 -0.01 0.41 -0.75 4.63 4.26 2kj3A12 HIS 292 HB2 0.01 0.04 0.11 -0.04 3.26 3.38 2kj3A12 HIS 292 HB3 -0.05 -0.00 0.10 -0.04 3.20 3.21 2kj3A12 HIS 292 HD2 -0.12 -0.02 -0.08 -0.04 6.97 6.70 2kj3A12 HIS 292 HE1 0.06 -0.03 0.04 -0.04 7.75 7.77 2kj3A12 HIS 293 H 0.01 0.12 0.25 -0.55 8.41 8.25 2kj3A12 HIS 293 HA -0.25 0.05 0.27 -0.75 4.63 3.94 2kj3A12 HIS 293 HB2 -0.15 0.05 0.17 -0.04 3.26 3.28 2kj3A12 HIS 293 HB3 -0.33 -0.06 0.16 -0.04 3.20 2.93 2kj3A12 HIS 293 HD2 -0.09 0.01 0.03 -0.04 6.97 6.88 2kj3A12 HIS 293 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.74 2kj3A12 HIS 294 H -0.37 0.20 0.03 -0.55 8.41 7.72 2kj3A12 HIS 294 HA -0.20 0.18 0.42 -0.75 4.63 4.29 2kj3A12 HIS 294 HB2 -0.07 -0.07 0.09 -0.04 3.26 3.18 2kj3A12 HIS 294 HB3 -0.13 0.15 -0.03 -0.04 3.20 3.15 2kj3A12 HIS 294 HD2 -0.00 -0.02 -0.34 -0.04 6.97 6.56 2kj3A12 HIS 294 HE1 0.08 0.01 -0.04 -0.04 7.75 7.75 2kj3A12 HIS 295 H 0.07 0.25 0.03 -0.55 8.41 8.22 2kj3A12 HIS 295 HA 0.03 0.17 0.48 -0.75 4.63 4.56 2kj3A12 HIS 295 HB2 -0.12 0.09 -0.28 -0.04 3.26 2.91 2kj3A12 HIS 295 HB3 -0.01 0.01 -0.06 -0.04 3.20 3.11 2kj3A12 HIS 295 HD2 0.18 0.02 0.05 -0.04 6.97 7.18 2kj3A12 HIS 295 HE1 0.05 -0.00 0.00 -0.04 7.75 7.76