============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 14 0.840 -22.964 6.435 -0.446 -99.200 -91.000 TYR 20 0.840 -12.679 -0.279 -4.215 -99.200 -91.000 HIS 29 0.900 -2.424 7.495 6.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9jC2 GLY 248 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.60 2g9jC2 GLY 248 HA3 -0.00 0.04 0.10 -0.51 4.01 3.64 2g9jC2 CYS 249 H -0.00 0.12 0.08 -0.55 8.50 8.15 2g9jC2 CYS 249 HA -0.00 0.04 0.71 -0.75 4.58 4.58 2g9jC2 CYS 249 HB2 -0.00 -0.08 0.08 -0.04 2.97 2.93 2g9jC2 CYS 249 HB3 -0.00 0.03 0.02 -0.04 2.97 2.99 2g9jC2 GLY 250 H -0.00 -0.03 0.11 -0.55 8.43 7.96 2g9jC2 GLY 250 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 2g9jC2 GLY 250 HA3 -0.00 0.26 0.78 -0.51 4.01 4.54 2g9jC2 LYS 251 H -0.00 -0.04 0.15 -0.55 8.42 7.98 2g9jC2 LYS 251 HA 0.00 -0.10 0.42 -0.75 4.32 3.89 2g9jC2 LYS 251 HB2 0.00 -0.03 -0.08 -0.04 1.87 1.72 2g9jC2 LYS 251 HB3 0.00 0.32 0.21 -0.04 1.79 2.28 2g9jC2 LYS 251 HG2 0.00 0.02 -0.03 -0.04 1.46 1.40 2g9jC2 LYS 251 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 2g9jC2 LYS 251 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2g9jC2 LYS 251 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2g9jC2 LYS 251 HE2 0.00 0.08 0.06 -0.04 2.99 3.09 2g9jC2 LYS 251 HE3 0.00 0.00 0.06 -0.04 2.99 3.01 2g9jC2 SER 252 H 0.00 -0.25 0.18 -0.55 8.46 7.84 2g9jC2 SER 252 HA 0.00 0.06 0.30 -0.75 4.49 4.10 2g9jC2 SER 252 HB2 0.00 0.41 0.19 -0.04 3.95 4.51 2g9jC2 SER 252 HB3 0.00 0.18 -0.19 -0.04 3.93 3.88 2g9jC2 ILE 253 H 0.00 -0.04 0.19 -0.55 8.25 7.85 2g9jC2 ILE 253 HA 0.00 0.22 0.38 -0.75 4.18 4.02 2g9jC2 ILE 253 HB 0.00 -0.12 0.19 -0.04 1.89 1.92 2g9jC2 ILE 253 HG12 0.00 -0.02 0.13 -0.04 1.49 1.56 2g9jC2 ILE 253 HG13 0.00 0.01 0.03 -0.04 1.21 1.21 2g9jC2 ILE 253 HG23 0.00 0.03 -0.08 -0.04 0.93 0.85 2g9jC2 ILE 253 HD13 0.00 0.04 -0.10 -0.04 0.88 0.78 2g9jC2 ASP 254 H 0.00 -0.03 0.00 -0.55 8.40 7.83 2g9jC2 ASP 254 HA 0.00 0.14 0.43 -0.75 4.63 4.45 2g9jC2 ASP 254 HB2 0.00 -0.06 0.09 -0.04 2.71 2.71 2g9jC2 ASP 254 HB3 0.00 0.11 0.03 -0.04 2.70 2.80 2g9jC2 ASP 255 H 0.00 0.01 -0.27 -0.55 8.40 7.60 2g9jC2 ASP 255 HA 0.01 0.09 0.44 -0.75 4.63 4.42 2g9jC2 ASP 255 HB2 0.00 0.10 0.09 -0.04 2.71 2.86 2g9jC2 ASP 255 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 2g9jC2 LEU 256 H 0.01 0.53 -0.06 -0.55 8.37 8.30 2g9jC2 LEU 256 HA 0.01 0.03 0.39 -0.75 4.35 4.02 2g9jC2 LEU 256 HB2 0.00 0.04 0.23 -0.04 1.64 1.87 2g9jC2 LEU 256 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.59 2g9jC2 LEU 256 HG 0.00 -0.04 0.03 -0.04 1.64 1.60 2g9jC2 LEU 256 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2g9jC2 LEU 256 HD23 0.00 0.01 -0.05 -0.04 0.89 0.80 2g9jC2 GLU 257 H 0.01 0.76 -0.04 -0.55 8.60 8.78 2g9jC2 GLU 257 HA 0.02 0.01 0.39 -0.75 4.29 3.96 2g9jC2 GLU 257 HB2 0.01 -0.00 0.13 -0.04 2.09 2.18 2g9jC2 GLU 257 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 2g9jC2 GLU 257 HG2 0.01 0.00 -0.20 -0.04 2.34 2.11 2g9jC2 GLU 257 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2g9jC2 ASP 258 H 0.02 0.41 -0.28 -0.55 8.40 8.00 2g9jC2 ASP 258 HA 0.04 0.02 0.44 -0.75 4.63 4.38 2g9jC2 ASP 258 HB2 0.02 0.17 0.21 -0.04 2.71 3.07 2g9jC2 ASP 258 HB3 0.02 0.05 0.18 -0.04 2.70 2.91 2g9jC2 GLU 259 H 0.03 0.72 0.03 -0.55 8.60 8.84 2g9jC2 GLU 259 HA 0.03 -0.01 0.44 -0.75 4.29 4.00 2g9jC2 GLU 259 HB2 0.01 -0.02 0.11 -0.04 2.09 2.16 2g9jC2 GLU 259 HB3 0.01 0.13 0.15 -0.04 1.99 2.25 2g9jC2 GLU 259 HG2 0.01 0.00 -0.21 -0.04 2.34 2.10 2g9jC2 GLU 259 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 2g9jC2 LEU 260 H 0.04 0.63 -0.26 -0.55 8.37 8.22 2g9jC2 LEU 260 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 2g9jC2 LEU 260 HB2 0.03 0.23 0.15 -0.04 1.64 2.01 2g9jC2 LEU 260 HB3 0.07 0.07 0.19 -0.04 1.64 1.92 2g9jC2 LEU 260 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 2g9jC2 LEU 260 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2g9jC2 LEU 260 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 2g9jC2 TYR 261 H 0.15 0.55 -0.04 -0.55 8.29 8.40 2g9jC2 TYR 261 HA 0.01 0.03 0.44 -0.75 4.56 4.28 2g9jC2 TYR 261 HB2 0.00 0.03 0.15 -0.04 3.06 3.19 2g9jC2 TYR 261 HB3 0.01 0.09 0.12 -0.04 2.98 3.15 2g9jC2 TYR 261 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 2g9jC2 TYR 261 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 2g9jC2 ALA 262 H 0.09 0.42 -0.26 -0.55 8.40 8.11 2g9jC2 ALA 262 HA -0.00 0.02 0.48 -0.75 4.34 4.09 2g9jC2 ALA 262 HB3 0.03 0.03 0.14 -0.04 1.41 1.58 2g9jC2 GLN 263 H 0.00 0.92 0.05 -0.55 8.47 8.90 2g9jC2 GLN 263 HA 0.01 -0.00 0.47 -0.75 4.36 4.08 2g9jC2 GLN 263 HB2 -0.02 0.11 0.15 -0.04 2.15 2.34 2g9jC2 GLN 263 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.95 2g9jC2 GLN 263 HG2 0.00 0.31 0.13 -0.04 2.40 2.80 2g9jC2 GLN 263 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.30 2g9jC2 GLN 263 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 2g9jC2 GLN 263 HE22 0.01 -0.01 0.05 -0.04 7.69 7.70 2g9jC2 LYS 264 H -0.05 0.60 -0.13 -0.55 8.42 8.28 2g9jC2 LYS 264 HA 0.00 0.00 0.42 -0.75 4.32 3.99 2g9jC2 LYS 264 HB2 -0.04 0.06 0.14 -0.04 1.87 1.98 2g9jC2 LYS 264 HB3 -0.19 0.08 0.19 -0.04 1.79 1.84 2g9jC2 LYS 264 HG2 -0.11 -0.01 -0.15 -0.04 1.46 1.16 2g9jC2 LYS 264 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2g9jC2 LYS 264 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 2g9jC2 LYS 264 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2g9jC2 LYS 264 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2g9jC2 LYS 264 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 2g9jC2 LEU 265 H -0.20 0.52 -0.31 -0.55 8.37 7.84 2g9jC2 LEU 265 HA -0.18 0.02 0.47 -0.75 4.35 3.91 2g9jC2 LEU 265 HB2 -0.39 0.22 0.22 -0.04 1.64 1.66 2g9jC2 LEU 265 HB3 -0.11 0.06 0.21 -0.04 1.64 1.76 2g9jC2 LEU 265 HG -0.07 -0.01 0.03 -0.04 1.64 1.55 2g9jC2 LEU 265 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 2g9jC2 LEU 265 HD23 -0.17 -0.01 0.05 -0.04 0.89 0.73 2g9jC2 LYS 266 H -0.03 0.65 0.04 -0.55 8.42 8.53 2g9jC2 LYS 266 HA -0.02 0.02 0.45 -0.75 4.32 4.02 2g9jC2 LYS 266 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 2g9jC2 LYS 266 HB3 -0.00 0.03 0.13 -0.04 1.79 1.91 2g9jC2 LYS 266 HG2 0.01 0.18 0.24 -0.04 1.46 1.85 2g9jC2 LYS 266 HG3 0.05 0.04 -0.05 -0.04 1.46 1.45 2g9jC2 LYS 266 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2g9jC2 LYS 266 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2g9jC2 LYS 266 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 2g9jC2 LYS 266 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2g9jC2 TYR 267 H 0.10 0.66 -0.20 -0.55 8.29 8.30 2g9jC2 TYR 267 HA -0.02 0.01 0.57 -0.75 4.56 4.36 2g9jC2 TYR 267 HB2 -0.03 0.05 0.11 -0.04 3.06 3.15 2g9jC2 TYR 267 HB3 -0.04 0.09 0.15 -0.04 2.98 3.13 2g9jC2 TYR 267 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.08 2g9jC2 TYR 267 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 2g9jC2 LYS 268 H 0.04 0.52 -0.19 -0.55 8.42 8.24 2g9jC2 LYS 268 HA -0.11 0.02 0.57 -0.75 4.32 4.04 2g9jC2 LYS 268 HB2 -0.00 0.05 0.19 -0.04 1.87 2.07 2g9jC2 LYS 268 HB3 -0.04 0.19 0.25 -0.04 1.79 2.14 2g9jC2 LYS 268 HG2 -0.04 -0.04 -0.12 -0.04 1.46 1.22 2g9jC2 LYS 268 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.43 2g9jC2 LYS 268 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 2g9jC2 LYS 268 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 2g9jC2 LYS 268 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2g9jC2 LYS 268 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2g9jC2 ALA 269 H -0.04 0.51 -0.12 -0.55 8.40 8.19 2g9jC2 ALA 269 HA -0.05 0.02 0.41 -0.75 4.34 3.97 2g9jC2 ALA 269 HB3 -0.03 0.04 0.13 -0.04 1.41 1.50 2g9jC2 ILE 270 H -0.06 0.77 -0.02 -0.55 8.25 8.38 2g9jC2 ILE 270 HA -0.05 0.02 0.51 -0.75 4.18 3.91 2g9jC2 ILE 270 HB -0.03 0.03 0.15 -0.04 1.89 1.99 2g9jC2 ILE 270 HG12 -0.06 -0.04 -0.07 -0.04 1.49 1.29 2g9jC2 ILE 270 HG13 -0.03 -0.03 0.10 -0.04 1.21 1.21 2g9jC2 ILE 270 HG23 -0.12 0.04 0.12 -0.04 0.93 0.93 2g9jC2 ILE 270 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 2g9jC2 SER 271 H -0.20 0.46 -0.32 -0.55 8.46 7.85 2g9jC2 SER 271 HA -0.15 -0.01 0.51 -0.75 4.49 4.09 2g9jC2 SER 271 HB2 -0.42 0.08 0.16 -0.04 3.95 3.72 2g9jC2 SER 271 HB3 -0.19 0.11 0.23 -0.04 3.93 4.04 2g9jC2 GLU 272 H -0.08 0.80 -0.04 -0.55 8.60 8.73 2g9jC2 GLU 272 HA -0.02 -0.03 0.41 -0.75 4.29 3.89 2g9jC2 GLU 272 HB2 -0.04 0.03 0.15 -0.04 2.09 2.18 2g9jC2 GLU 272 HB3 -0.05 0.18 0.23 -0.04 1.99 2.31 2g9jC2 GLU 272 HG2 -0.06 -0.03 -0.00 -0.04 2.34 2.21 2g9jC2 GLU 272 HG3 -0.07 -0.01 -0.21 -0.04 2.34 2.02 2g9jC2 GLU 273 H -0.04 0.49 -0.31 -0.55 8.60 8.19 2g9jC2 GLU 273 HA -0.00 0.02 0.41 -0.75 4.29 3.96 2g9jC2 GLU 273 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 2g9jC2 GLU 273 HB3 -0.03 0.12 0.24 -0.04 1.99 2.28 2g9jC2 GLU 273 HG2 -0.00 0.00 -0.18 -0.04 2.34 2.12 2g9jC2 GLU 273 HG3 0.00 -0.03 0.02 -0.04 2.34 2.28 2g9jC2 LEU 274 H -0.03 0.71 0.06 -0.55 8.37 8.56 2g9jC2 LEU 274 HA -0.00 0.01 0.36 -0.75 4.35 3.95 2g9jC2 LEU 274 HB2 -0.05 0.05 0.20 -0.04 1.64 1.80 2g9jC2 LEU 274 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.58 2g9jC2 LEU 274 HG -0.03 0.11 0.14 -0.04 1.64 1.81 2g9jC2 LEU 274 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 2g9jC2 LEU 274 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2g9jC2 ASP 275 H -0.02 0.78 0.03 -0.55 8.40 8.64 2g9jC2 ASP 275 HA -0.01 -0.01 0.38 -0.75 4.63 4.24 2g9jC2 ASP 275 HB2 -0.01 0.22 0.12 -0.04 2.71 3.00 2g9jC2 ASP 275 HB3 0.00 -0.04 -0.04 -0.04 2.70 2.58 2g9jC2 HIS 276 H 0.09 0.49 -0.14 -0.55 8.41 8.30 2g9jC2 HIS 276 HA -0.02 -0.00 0.35 -0.75 4.63 4.21 2g9jC2 HIS 276 HB2 -0.02 -0.00 0.17 -0.04 3.26 3.38 2g9jC2 HIS 276 HB3 -0.02 0.14 0.19 -0.04 3.20 3.46 2g9jC2 HIS 276 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2g9jC2 HIS 276 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.64 2g9jC2 ALA 277 H 0.07 0.49 -0.27 -0.55 8.40 8.14 2g9jC2 ALA 277 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 2g9jC2 ALA 277 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 2g9jC2 LEU 278 H -0.02 0.67 -0.01 -0.55 8.37 8.46 2g9jC2 LEU 278 HA -0.03 0.03 0.47 -0.75 4.35 4.07 2g9jC2 LEU 278 HB2 -0.02 0.14 0.13 -0.04 1.64 1.85 2g9jC2 LEU 278 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 2g9jC2 LEU 278 HG -0.01 -0.04 0.03 -0.04 1.64 1.57 2g9jC2 LEU 278 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2g9jC2 LEU 278 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 2g9jC2 LYS 279 H -0.06 0.43 -0.32 -0.55 8.42 7.92 2g9jC2 LYS 279 HA -0.05 0.08 0.80 -0.75 4.32 4.40 2g9jC2 LYS 279 HB2 -0.09 0.12 0.10 -0.04 1.87 1.96 2g9jC2 LYS 279 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.66 2g9jC2 LYS 279 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 2g9jC2 LYS 279 HG3 -0.03 0.08 0.01 -0.04 1.46 1.48 2g9jC2 LYS 279 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.54 2g9jC2 LYS 279 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.51 2g9jC2 LYS 279 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 2g9jC2 LYS 279 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2g9jC2 ASP 280 H -0.14 0.28 -0.35 -0.55 8.40 7.64 2g9jC2 ASP 280 HA -0.21 -0.00 0.32 -0.75 4.63 3.98 2g9jC2 ASP 280 HB2 -0.11 0.38 0.33 -0.04 2.71 3.27 2g9jC2 ASP 280 HB3 -0.08 -0.08 0.03 -0.04 2.70 2.54 2g9jC2 MET 281 H -0.05 0.23 -0.11 -0.55 8.47 7.98 2g9jC2 MET 281 HA -0.03 0.06 0.26 -0.75 4.52 4.05 2g9jC2 MET 281 HB2 -0.02 0.02 -0.04 -0.04 2.15 2.07 2g9jC2 MET 281 HB3 -0.02 -0.02 0.03 -0.04 2.03 1.98 2g9jC2 MET 281 HG2 -0.02 0.01 -0.66 -0.04 2.63 1.92 2g9jC2 MET 281 HG3 -0.02 -0.04 -0.20 -0.04 2.56 2.26 2g9jC2 MET 281 HE3 -0.02 -0.03 -0.00 -0.04 2.10 2.01 2g9jC2 THR 282 H -0.04 0.13 -0.72 -0.55 8.28 7.10 2g9jC2 THR 282 HA -0.03 0.05 0.31 -0.75 4.39 3.96 2g9jC2 THR 282 HB -0.02 -0.08 0.03 -0.04 4.32 4.21 2g9jC2 THR 282 HG23 -0.03 0.07 0.02 -0.04 1.22 1.23 2g9jC2 SER 283 H -0.02 0.65 0.35 -0.55 8.46 8.90 2g9jC2 SER 283 HA -0.01 0.06 0.48 -0.75 4.49 4.26 2g9jC2 SER 283 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 2g9jC2 SER 283 HB3 -0.01 0.04 0.25 -0.04 3.93 4.17 2g9jC2 ILE 284 H -0.01 0.49 0.13 -0.55 8.25 8.31 2g9jC2 ILE 284 HA -0.01 0.19 0.61 -0.75 4.18 4.22 2g9jC2 ILE 284 HB -0.01 0.02 -0.06 -0.04 1.89 1.79 2g9jC2 ILE 284 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 2g9jC2 ILE 284 HG13 -0.01 -0.00 0.03 -0.04 1.21 1.18 2g9jC2 ILE 284 HG23 -0.01 0.06 0.07 -0.04 0.93 1.01 2g9jC2 ILE 284 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84