============================================================================= 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 -23.369 0.552 10.795 -99.200 -91.000 TYR 20 0.840 -15.013 -2.600 0.150 -99.200 -91.000 HIS 29 0.900 -2.082 4.921 8.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9jC3 GLY 248 HA2 -0.00 0.07 0.16 -0.51 4.01 3.72 2g9jC3 GLY 248 HA3 -0.00 -0.24 0.08 -0.51 4.01 3.34 2g9jC3 CYS 249 H -0.00 -0.31 0.15 -0.55 8.50 7.80 2g9jC3 CYS 249 HA -0.00 0.22 0.64 -0.75 4.58 4.68 2g9jC3 CYS 249 HB2 -0.00 0.14 -0.21 -0.04 2.97 2.86 2g9jC3 CYS 249 HB3 -0.00 -0.11 0.02 -0.04 2.97 2.84 2g9jC3 GLY 250 H -0.00 -0.24 0.14 -0.55 8.43 7.78 2g9jC3 GLY 250 HA2 -0.00 0.08 0.38 -0.51 4.01 3.96 2g9jC3 GLY 250 HA3 -0.00 0.29 0.85 -0.51 4.01 4.64 2g9jC3 LYS 251 H -0.00 0.21 0.04 -0.55 8.42 8.12 2g9jC3 LYS 251 HA 0.00 0.21 0.93 -0.75 4.32 4.71 2g9jC3 LYS 251 HB2 0.00 0.11 -0.14 -0.04 1.87 1.80 2g9jC3 LYS 251 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 2g9jC3 LYS 251 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.31 2g9jC3 LYS 251 HG3 0.00 -0.00 0.10 -0.04 1.46 1.52 2g9jC3 LYS 251 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 2g9jC3 LYS 251 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 2g9jC3 LYS 251 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2g9jC3 LYS 251 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2g9jC3 SER 252 H 0.00 0.25 0.12 -0.55 8.46 8.29 2g9jC3 SER 252 HA 0.00 0.11 0.41 -0.75 4.49 4.25 2g9jC3 SER 252 HB2 0.00 0.05 -0.09 -0.04 3.95 3.87 2g9jC3 SER 252 HB3 0.00 0.12 0.14 -0.04 3.93 4.15 2g9jC3 ILE 253 H 0.00 0.68 0.45 -0.55 8.25 8.82 2g9jC3 ILE 253 HA 0.00 0.10 0.31 -0.75 4.18 3.84 2g9jC3 ILE 253 HB 0.00 -0.09 0.12 -0.04 1.89 1.88 2g9jC3 ILE 253 HG12 0.00 0.01 0.14 -0.04 1.49 1.60 2g9jC3 ILE 253 HG13 0.00 0.08 0.02 -0.04 1.21 1.28 2g9jC3 ILE 253 HG23 0.00 0.04 -0.11 -0.04 0.93 0.82 2g9jC3 ILE 253 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 2g9jC3 ASP 254 H 0.00 0.06 -0.35 -0.55 8.40 7.57 2g9jC3 ASP 254 HA 0.00 0.20 0.37 -0.75 4.63 4.45 2g9jC3 ASP 254 HB2 0.00 -0.03 -0.12 -0.04 2.71 2.52 2g9jC3 ASP 254 HB3 -0.00 0.12 -0.04 -0.04 2.70 2.74 2g9jC3 ASP 255 H 0.00 0.03 -0.36 -0.55 8.40 7.52 2g9jC3 ASP 255 HA 0.01 0.10 0.47 -0.75 4.63 4.46 2g9jC3 ASP 255 HB2 0.01 0.12 0.11 -0.04 2.71 2.90 2g9jC3 ASP 255 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 2g9jC3 LEU 256 H 0.01 0.45 -0.26 -0.55 8.37 8.03 2g9jC3 LEU 256 HA 0.01 0.02 0.48 -0.75 4.35 4.11 2g9jC3 LEU 256 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 2g9jC3 LEU 256 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 2g9jC3 LEU 256 HG 0.00 0.21 -0.05 -0.04 1.64 1.77 2g9jC3 LEU 256 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 2g9jC3 LEU 256 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2g9jC3 GLU 257 H 0.01 0.64 -0.04 -0.55 8.60 8.67 2g9jC3 GLU 257 HA 0.03 0.03 0.50 -0.75 4.29 4.09 2g9jC3 GLU 257 HB2 0.01 0.11 0.18 -0.04 2.09 2.35 2g9jC3 GLU 257 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 2g9jC3 GLU 257 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2g9jC3 GLU 257 HG3 0.01 0.27 0.04 -0.04 2.34 2.61 2g9jC3 ASP 258 H 0.02 0.44 -0.19 -0.55 8.40 8.13 2g9jC3 ASP 258 HA 0.06 0.05 0.47 -0.75 4.63 4.46 2g9jC3 ASP 258 HB2 0.02 0.09 0.17 -0.04 2.71 2.95 2g9jC3 ASP 258 HB3 0.03 0.09 0.14 -0.04 2.70 2.92 2g9jC3 GLU 259 H 0.03 0.61 -0.07 -0.55 8.60 8.63 2g9jC3 GLU 259 HA 0.03 -0.01 0.39 -0.75 4.29 3.95 2g9jC3 GLU 259 HB2 0.02 0.04 0.14 -0.04 2.09 2.24 2g9jC3 GLU 259 HB3 0.02 0.01 0.28 -0.04 1.99 2.26 2g9jC3 GLU 259 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 2g9jC3 GLU 259 HG3 0.01 -0.01 -0.30 -0.04 2.34 2.00 2g9jC3 LEU 260 H 0.04 0.86 -0.11 -0.55 8.37 8.62 2g9jC3 LEU 260 HA 0.01 -0.02 0.36 -0.75 4.35 3.94 2g9jC3 LEU 260 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 2g9jC3 LEU 260 HB3 0.05 0.06 0.15 -0.04 1.64 1.87 2g9jC3 LEU 260 HG 0.00 -0.05 0.05 -0.04 1.64 1.60 2g9jC3 LEU 260 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2g9jC3 LEU 260 HD23 0.04 -0.00 -0.20 -0.04 0.89 0.69 2g9jC3 TYR 261 H 0.15 0.50 -0.18 -0.55 8.29 8.21 2g9jC3 TYR 261 HA 0.01 0.01 0.47 -0.75 4.56 4.30 2g9jC3 TYR 261 HB2 0.00 0.02 0.16 -0.04 3.06 3.20 2g9jC3 TYR 261 HB3 0.00 0.13 0.22 -0.04 2.98 3.29 2g9jC3 TYR 261 HD2 0.01 0.02 -0.01 -0.04 7.15 7.12 2g9jC3 TYR 261 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 2g9jC3 ALA 262 H 0.12 0.66 -0.08 -0.55 8.40 8.55 2g9jC3 ALA 262 HA -0.11 -0.01 0.38 -0.75 4.34 3.84 2g9jC3 ALA 262 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2g9jC3 GLN 263 H -0.00 0.90 0.08 -0.55 8.47 8.91 2g9jC3 GLN 263 HA 0.00 -0.02 0.36 -0.75 4.36 3.95 2g9jC3 GLN 263 HB2 -0.02 0.08 0.11 -0.04 2.15 2.29 2g9jC3 GLN 263 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.93 2g9jC3 GLN 263 HG2 0.00 0.10 0.13 -0.04 2.40 2.59 2g9jC3 GLN 263 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.27 2g9jC3 GLN 263 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.91 2g9jC3 GLN 263 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 2g9jC3 LYS 264 H -0.04 0.58 -0.20 -0.55 8.42 8.20 2g9jC3 LYS 264 HA 0.00 -0.01 0.44 -0.75 4.32 3.99 2g9jC3 LYS 264 HB2 -0.02 0.05 0.17 -0.04 1.87 2.03 2g9jC3 LYS 264 HB3 -0.08 0.12 0.21 -0.04 1.79 2.00 2g9jC3 LYS 264 HG2 -0.01 -0.03 -0.15 -0.04 1.46 1.23 2g9jC3 LYS 264 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 2g9jC3 LYS 264 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 2g9jC3 LYS 264 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2g9jC3 LYS 264 HE2 0.01 0.09 -0.02 -0.04 2.99 3.03 2g9jC3 LYS 264 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.94 2g9jC3 LEU 265 H -0.19 0.61 -0.10 -0.55 8.37 8.14 2g9jC3 LEU 265 HA -0.11 0.01 0.43 -0.75 4.35 3.92 2g9jC3 LEU 265 HB2 -0.54 0.19 0.21 -0.04 1.64 1.47 2g9jC3 LEU 265 HB3 -0.22 0.05 0.19 -0.04 1.64 1.62 2g9jC3 LEU 265 HG -0.24 -0.00 0.03 -0.04 1.64 1.39 2g9jC3 LEU 265 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.72 2g9jC3 LEU 265 HD23 -0.13 -0.01 0.06 -0.04 0.89 0.77 2g9jC3 LYS 266 H -0.06 0.77 0.03 -0.55 8.42 8.62 2g9jC3 LYS 266 HA -0.03 -0.01 0.40 -0.75 4.32 3.93 2g9jC3 LYS 266 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.87 2g9jC3 LYS 266 HB3 -0.02 0.01 0.10 -0.04 1.79 1.83 2g9jC3 LYS 266 HG2 0.00 -0.07 -0.08 -0.04 1.46 1.27 2g9jC3 LYS 266 HG3 0.00 0.18 0.18 -0.04 1.46 1.78 2g9jC3 LYS 266 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 2g9jC3 LYS 266 HD3 0.07 0.07 -0.46 -0.04 1.68 1.32 2g9jC3 LYS 266 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 2g9jC3 LYS 266 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 2g9jC3 TYR 267 H 0.10 0.49 -0.40 -0.55 8.29 7.93 2g9jC3 TYR 267 HA -0.02 0.01 0.60 -0.75 4.56 4.39 2g9jC3 TYR 267 HB2 -0.03 0.10 0.15 -0.04 3.06 3.25 2g9jC3 TYR 267 HB3 -0.03 0.15 0.21 -0.04 2.98 3.26 2g9jC3 TYR 267 HD2 -0.02 0.02 -0.01 -0.04 7.15 7.10 2g9jC3 TYR 267 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2g9jC3 LYS 268 H 0.06 0.53 -0.03 -0.55 8.42 8.43 2g9jC3 LYS 268 HA -0.13 0.04 0.61 -0.75 4.32 4.08 2g9jC3 LYS 268 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 2g9jC3 LYS 268 HB3 -0.01 0.15 0.21 -0.04 1.79 2.10 2g9jC3 LYS 268 HG2 -0.04 -0.08 0.08 -0.04 1.46 1.38 2g9jC3 LYS 268 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.44 2g9jC3 LYS 268 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 2g9jC3 LYS 268 HD3 -0.03 0.03 -0.38 -0.04 1.68 1.27 2g9jC3 LYS 268 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2g9jC3 LYS 268 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2g9jC3 ALA 269 H -0.04 0.62 -0.02 -0.55 8.40 8.41 2g9jC3 ALA 269 HA -0.04 0.02 0.39 -0.75 4.34 3.95 2g9jC3 ALA 269 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2g9jC3 ILE 270 H -0.06 0.72 -0.13 -0.55 8.25 8.23 2g9jC3 ILE 270 HA -0.05 0.01 0.45 -0.75 4.18 3.83 2g9jC3 ILE 270 HB -0.04 0.04 0.15 -0.04 1.89 2.00 2g9jC3 ILE 270 HG12 -0.06 -0.03 -0.11 -0.04 1.49 1.25 2g9jC3 ILE 270 HG13 -0.04 -0.03 0.06 -0.04 1.21 1.16 2g9jC3 ILE 270 HG23 -0.12 0.04 0.13 -0.04 0.93 0.94 2g9jC3 ILE 270 HD13 -0.02 -0.00 0.00 -0.04 0.88 0.82 2g9jC3 SER 271 H -0.18 0.44 -0.28 -0.55 8.46 7.89 2g9jC3 SER 271 HA -0.13 -0.00 0.42 -0.75 4.49 4.02 2g9jC3 SER 271 HB2 -0.36 0.11 0.19 -0.04 3.95 3.85 2g9jC3 SER 271 HB3 -0.17 0.10 0.22 -0.04 3.93 4.04 2g9jC3 GLU 272 H -0.07 0.77 -0.05 -0.55 8.60 8.70 2g9jC3 GLU 272 HA -0.02 -0.00 0.48 -0.75 4.29 4.00 2g9jC3 GLU 272 HB2 -0.03 0.04 0.13 -0.04 2.09 2.20 2g9jC3 GLU 272 HB3 -0.02 0.13 0.16 -0.04 1.99 2.21 2g9jC3 GLU 272 HG2 0.03 -0.02 -0.09 -0.04 2.34 2.21 2g9jC3 GLU 272 HG3 0.01 -0.04 0.07 -0.04 2.34 2.33 2g9jC3 GLU 273 H -0.04 0.54 -0.24 -0.55 8.60 8.32 2g9jC3 GLU 273 HA -0.02 0.00 0.43 -0.75 4.29 3.95 2g9jC3 GLU 273 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 2g9jC3 GLU 273 HB3 -0.05 0.12 0.22 -0.04 1.99 2.25 2g9jC3 GLU 273 HG2 -0.06 -0.01 -0.15 -0.04 2.34 2.08 2g9jC3 GLU 273 HG3 -0.14 -0.04 0.07 -0.04 2.34 2.18 2g9jC3 LEU 274 H -0.03 0.57 -0.17 -0.55 8.37 8.19 2g9jC3 LEU 274 HA -0.01 0.01 0.49 -0.75 4.35 4.08 2g9jC3 LEU 274 HB2 -0.04 0.12 0.18 -0.04 1.64 1.86 2g9jC3 LEU 274 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 2g9jC3 LEU 274 HG -0.05 0.50 0.12 -0.04 1.64 2.17 2g9jC3 LEU 274 HD13 -0.06 -0.04 -0.05 -0.04 0.93 0.74 2g9jC3 LEU 274 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.79 2g9jC3 ASP 275 H -0.00 0.52 -0.09 -0.55 8.40 8.28 2g9jC3 ASP 275 HA 0.00 0.00 0.44 -0.75 4.63 4.32 2g9jC3 ASP 275 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 2g9jC3 ASP 275 HB3 0.01 0.10 0.11 -0.04 2.70 2.89 2g9jC3 HIS 276 H 0.10 0.48 -0.22 -0.55 8.41 8.23 2g9jC3 HIS 276 HA -0.01 0.00 0.36 -0.75 4.63 4.23 2g9jC3 HIS 276 HB2 -0.02 0.08 0.15 -0.04 3.26 3.43 2g9jC3 HIS 276 HB3 -0.02 0.27 0.22 -0.04 3.20 3.62 2g9jC3 HIS 276 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2g9jC3 HIS 276 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2g9jC3 ALA 277 H 0.11 0.55 -0.17 -0.55 8.40 8.34 2g9jC3 ALA 277 HA 0.12 -0.01 0.27 -0.75 4.34 3.96 2g9jC3 ALA 277 HB3 0.02 0.03 0.14 -0.04 1.41 1.57 2g9jC3 LEU 278 H 0.03 0.52 -0.09 -0.55 8.37 8.28 2g9jC3 LEU 278 HA 0.01 0.03 0.51 -0.75 4.35 4.15 2g9jC3 LEU 278 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 2g9jC3 LEU 278 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 2g9jC3 LEU 278 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 2g9jC3 LEU 278 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 2g9jC3 LEU 278 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2g9jC3 LYS 279 H 0.01 0.56 -0.09 -0.55 8.42 8.35 2g9jC3 LYS 279 HA -0.02 -0.01 0.34 -0.75 4.32 3.88 2g9jC3 LYS 279 HB2 -0.04 0.29 0.14 -0.04 1.87 2.23 2g9jC3 LYS 279 HB3 -0.06 -0.04 -0.01 -0.04 1.79 1.64 2g9jC3 LYS 279 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.33 2g9jC3 LYS 279 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 2g9jC3 LYS 279 HD2 -0.01 -0.11 -0.06 -0.04 1.69 1.47 2g9jC3 LYS 279 HD3 -0.01 0.22 0.12 -0.04 1.68 1.98 2g9jC3 LYS 279 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2g9jC3 LYS 279 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2g9jC3 ASP 280 H 0.01 0.40 -0.47 -0.55 8.40 7.78 2g9jC3 ASP 280 HA -0.05 -0.00 0.39 -0.75 4.63 4.21 2g9jC3 ASP 280 HB2 0.05 0.22 0.08 -0.04 2.71 3.02 2g9jC3 ASP 280 HB3 0.03 -0.09 0.01 -0.04 2.70 2.61 2g9jC3 MET 281 H -0.00 0.31 -0.48 -0.55 8.47 7.75 2g9jC3 MET 281 HA -0.00 0.26 0.91 -0.75 4.52 4.93 2g9jC3 MET 281 HB2 0.00 -0.21 -0.13 -0.04 2.15 1.78 2g9jC3 MET 281 HB3 0.01 0.05 -0.07 -0.04 2.03 1.97 2g9jC3 MET 281 HG2 0.01 0.01 0.06 -0.04 2.63 2.66 2g9jC3 MET 281 HG3 0.01 0.33 0.22 -0.04 2.56 3.07 2g9jC3 MET 281 HE3 0.00 0.01 0.08 -0.04 2.10 2.15 2g9jC3 THR 282 H -0.00 0.26 0.15 -0.55 8.28 8.13 2g9jC3 THR 282 HA -0.00 -0.01 0.35 -0.75 4.39 3.97 2g9jC3 THR 282 HB -0.01 0.28 0.22 -0.04 4.32 4.78 2g9jC3 THR 282 HG23 -0.01 -0.03 0.12 -0.04 1.22 1.26 2g9jC3 SER 283 H -0.00 -0.05 -0.96 -0.55 8.46 6.90 2g9jC3 SER 283 HA -0.00 0.16 0.67 -0.75 4.49 4.57 2g9jC3 SER 283 HB2 -0.00 0.09 -0.24 -0.04 3.95 3.75 2g9jC3 SER 283 HB3 -0.00 0.04 0.05 -0.04 3.93 3.97 2g9jC3 ILE 284 H -0.00 0.12 -0.12 -0.55 8.25 7.70 2g9jC3 ILE 284 HA 0.00 0.24 0.67 -0.75 4.18 4.34 2g9jC3 ILE 284 HB 0.00 0.03 0.06 -0.04 1.89 1.95 2g9jC3 ILE 284 HG12 0.00 -0.05 0.03 -0.04 1.49 1.42 2g9jC3 ILE 284 HG13 0.00 0.02 0.02 -0.04 1.21 1.22 2g9jC3 ILE 284 HG23 0.00 -0.00 -0.00 -0.04 0.93 0.88 2g9jC3 ILE 284 HD13 0.00 0.01 0.01 -0.04 0.88 0.87