============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 8 1.040 16.579 -3.665 17.484 -99.200 -91.000 TRP6 8 1.020 15.990 -1.390 17.149 -99.200 -91.000 TYR 18 0.840 7.831 2.089 11.175 -99.200 -91.000 TYR 19 0.840 15.270 -1.226 10.038 -99.200 -91.000 TRP 20 1.040 8.058 -1.423 17.809 -99.200 -91.000 TRP6 20 1.020 6.334 -3.029 17.648 -99.200 -91.000 HIS 21 0.900 14.750 -2.678 21.672 -99.200 -91.000 TRP 29 1.040 12.385 6.895 9.177 -99.200 -91.000 TRP6 29 1.020 10.805 5.632 7.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oeiA1 GLY 252 HA2 0.02 -0.12 0.17 -0.51 4.01 3.56 2oeiA1 GLY 252 HA3 0.02 -0.07 0.14 -0.51 4.01 3.59 2oeiA1 SER 253 H 0.01 0.14 0.13 -0.55 8.46 8.19 2oeiA1 SER 253 HA 0.02 -0.03 0.37 -0.75 4.49 4.10 2oeiA1 SER 253 HB2 0.03 0.02 0.00 -0.04 3.95 3.96 2oeiA1 SER 253 HB3 0.03 0.11 0.10 -0.04 3.93 4.13 2oeiA1 ASP 254 H 0.02 0.11 0.11 -0.55 8.40 8.10 2oeiA1 ASP 254 HA -0.01 0.21 0.70 -0.75 4.63 4.78 2oeiA1 ASP 254 HB2 -0.03 0.01 0.17 -0.04 2.71 2.83 2oeiA1 ASP 254 HB3 0.00 0.00 0.05 -0.04 2.70 2.72 2oeiA1 LEU 255 H 0.03 0.05 -0.34 -0.55 8.37 7.57 2oeiA1 LEU 255 HA -0.07 0.24 0.86 -0.75 4.35 4.62 2oeiA1 LEU 255 HB2 0.10 -0.01 -0.03 -0.04 1.64 1.66 2oeiA1 LEU 255 HB3 0.14 0.08 -0.10 -0.04 1.64 1.73 2oeiA1 LEU 255 HG 0.09 -0.15 -0.12 -0.04 1.64 1.41 2oeiA1 LEU 255 HD13 0.19 -0.01 -0.19 -0.04 0.93 0.88 2oeiA1 LEU 255 HD23 0.08 0.04 -0.16 -0.04 0.89 0.81 2oeiA1 PRO 256 HA 0.08 0.12 0.31 -0.51 4.44 4.44 2oeiA1 PRO 256 HB2 0.40 0.19 -0.23 -0.04 2.28 2.60 2oeiA1 PRO 256 HB3 0.12 -0.10 -0.43 -0.04 2.02 1.57 2oeiA1 PRO 256 HG2 -0.08 -0.02 -0.08 -0.04 2.03 1.81 2oeiA1 PRO 256 HG3 -0.04 -0.08 -0.10 -0.04 2.03 1.77 2oeiA1 PRO 256 HD2 -0.33 0.09 0.04 -0.04 3.68 3.44 2oeiA1 PRO 256 HD3 -0.19 0.31 0.11 -0.04 3.65 3.85 2oeiA1 ALA 257 H 0.10 0.10 0.07 -0.55 8.40 8.13 2oeiA1 ALA 257 HA 0.07 0.05 0.43 -0.75 4.34 4.14 2oeiA1 ALA 257 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2oeiA1 GLY 258 H -0.02 0.14 0.15 -0.55 8.43 8.16 2oeiA1 GLY 258 HA2 -0.27 -0.03 0.37 -0.51 4.01 3.57 2oeiA1 GLY 258 HA3 -0.24 0.15 0.72 -0.51 4.01 4.13 2oeiA1 TRP 259 H 0.27 0.43 -0.18 -0.55 7.97 7.94 2oeiA1 TRP 259 HA -0.02 0.30 0.90 -0.75 4.62 5.04 2oeiA1 TRP 259 HB2 0.06 0.14 -0.04 -0.04 3.23 3.35 2oeiA1 TRP 259 HB3 0.12 -0.03 -0.13 -0.04 3.23 3.15 2oeiA1 TRP 259 HD1 0.07 0.12 -0.31 -0.04 7.22 7.07 2oeiA1 TRP 259 HE1 -0.10 -0.01 -0.14 -0.04 10.20 9.91 2oeiA1 TRP 259 HE3 0.21 -0.00 -0.44 -0.04 7.59 7.32 2oeiA1 TRP 259 HZ2 -0.15 0.07 -0.12 -0.04 7.44 7.20 2oeiA1 TRP 259 HZ3 0.19 0.10 -0.41 -0.04 7.13 6.97 2oeiA1 TRP 259 HH2 0.03 -0.01 -0.18 -0.04 7.19 6.99 2oeiA1 MET 260 H 0.23 0.60 0.39 -0.55 8.47 9.14 2oeiA1 MET 260 HA 0.14 0.12 0.69 -0.75 4.52 4.71 2oeiA1 MET 260 HB2 0.11 -0.02 0.02 -0.04 2.15 2.22 2oeiA1 MET 260 HB3 0.08 0.11 0.07 -0.04 2.03 2.25 2oeiA1 MET 260 HG2 0.02 0.07 0.04 -0.04 2.63 2.71 2oeiA1 MET 260 HG3 -0.10 -0.06 -0.44 -0.04 2.56 1.93 2oeiA1 MET 260 HE3 0.02 0.00 0.02 -0.04 2.10 2.11 2oeiA1 ARG 261 H 0.07 0.10 0.14 -0.55 8.46 8.21 2oeiA1 ARG 261 HA -0.24 0.33 0.91 -0.75 4.34 4.58 2oeiA1 ARG 261 HB2 -0.03 -0.05 0.12 -0.04 1.90 1.90 2oeiA1 ARG 261 HB3 -0.15 0.00 -0.03 -0.04 1.80 1.58 2oeiA1 ARG 261 HG2 -0.40 0.10 -0.04 -0.04 1.67 1.29 2oeiA1 ARG 261 HG3 0.09 -0.06 -0.03 -0.04 1.67 1.63 2oeiA1 ARG 261 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.18 2oeiA1 ARG 261 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2oeiA1 VAL 262 H -0.43 0.70 0.30 -0.55 8.24 8.26 2oeiA1 VAL 262 HA -0.20 0.11 0.84 -0.75 4.13 4.14 2oeiA1 VAL 262 HB -1.65 -0.06 0.01 -0.04 2.12 0.38 2oeiA1 VAL 262 HG13 -0.35 0.03 -0.09 -0.04 0.97 0.51 2oeiA1 VAL 262 HG23 -0.11 0.03 -0.25 -0.04 0.95 0.57 2oeiA1 GLN 263 H -0.12 0.15 0.11 -0.55 8.47 8.07 2oeiA1 GLN 263 HA -0.03 0.09 0.72 -0.75 4.36 4.39 2oeiA1 GLN 263 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 2oeiA1 GLN 263 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 2oeiA1 GLN 263 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 2oeiA1 GLN 263 HG3 0.03 -0.01 -0.19 -0.04 2.39 2.18 2oeiA1 GLN 263 HE21 0.05 -0.05 -0.09 -0.04 6.97 6.84 2oeiA1 GLN 263 HE22 0.06 0.23 0.04 -0.04 7.69 7.98 2oeiA1 ASP 264 H 0.12 0.43 0.21 -0.55 8.40 8.62 2oeiA1 ASP 264 HA 0.10 0.14 0.44 -0.75 4.63 4.56 2oeiA1 ASP 264 HB2 0.38 0.11 -0.06 -0.04 2.71 3.10 2oeiA1 ASP 264 HB3 0.35 0.16 0.07 -0.04 2.70 3.24 2oeiA1 THR 265 H 0.08 0.18 0.12 -0.55 8.28 8.12 2oeiA1 THR 265 HA 0.05 0.00 0.43 -0.75 4.39 4.11 2oeiA1 THR 265 HB 0.03 0.00 0.07 -0.04 4.32 4.38 2oeiA1 THR 265 HG23 0.03 0.01 0.06 -0.04 1.22 1.27 2oeiA1 SER 266 H 0.14 0.05 -0.29 -0.55 8.46 7.82 2oeiA1 SER 266 HA 0.01 0.17 0.54 -0.75 4.49 4.46 2oeiA1 SER 266 HB2 -0.06 0.04 0.10 -0.04 3.95 3.99 2oeiA1 SER 266 HB3 0.05 -0.04 0.03 -0.04 3.93 3.92 2oeiA1 GLY 267 H 0.18 0.29 -0.39 -0.55 8.43 7.96 2oeiA1 GLY 267 HA2 0.12 0.01 0.28 -0.51 4.01 3.91 2oeiA1 GLY 267 HA3 0.17 0.23 0.80 -0.51 4.01 4.71 2oeiA1 THR 268 H 0.19 0.15 0.18 -0.55 8.28 8.26 2oeiA1 THR 268 HA 0.03 0.24 0.89 -0.75 4.39 4.79 2oeiA1 THR 268 HB 0.03 0.00 0.14 -0.04 4.32 4.44 2oeiA1 THR 268 HG23 -0.29 0.01 -0.12 -0.04 1.22 0.78 2oeiA1 TYR 269 H -0.26 0.49 0.33 -0.55 8.29 8.30 2oeiA1 TYR 269 HA -0.19 0.26 0.85 -0.75 4.56 4.72 2oeiA1 TYR 269 HB2 -0.66 0.03 0.06 -0.04 3.06 2.46 2oeiA1 TYR 269 HB3 -1.61 -0.03 -0.14 -0.04 2.98 1.17 2oeiA1 TYR 269 HD2 -0.22 0.06 -0.17 -0.04 7.15 6.78 2oeiA1 TYR 269 HE2 -0.19 -0.00 -0.17 -0.04 6.85 6.45 2oeiA1 TYR 270 H 0.26 0.63 0.33 -0.55 8.29 8.96 2oeiA1 TYR 270 HA 0.20 0.23 0.97 -0.75 4.56 5.21 2oeiA1 TYR 270 HB2 0.14 0.05 0.02 -0.04 3.06 3.23 2oeiA1 TYR 270 HB3 0.20 -0.03 -0.09 -0.04 2.98 3.02 2oeiA1 TYR 270 HD2 0.06 0.04 -0.27 -0.04 7.15 6.94 2oeiA1 TYR 270 HE2 0.06 0.08 -0.15 -0.04 6.85 6.80 2oeiA1 TRP 271 H 0.52 0.66 0.32 -0.55 7.97 8.92 2oeiA1 TRP 271 HA 0.17 0.34 1.02 -0.75 4.62 5.40 2oeiA1 TRP 271 HB2 0.03 -0.03 -0.13 -0.04 3.23 3.05 2oeiA1 TRP 271 HB3 0.00 -0.00 0.10 -0.04 3.23 3.29 2oeiA1 TRP 271 HD1 -0.03 0.23 -0.27 -0.04 7.22 7.11 2oeiA1 TRP 271 HE1 -0.06 0.01 -0.11 -0.04 10.20 10.00 2oeiA1 TRP 271 HE3 -0.06 0.01 -0.09 -0.04 7.59 7.41 2oeiA1 TRP 271 HZ2 -0.05 0.03 -0.03 -0.04 7.44 7.35 2oeiA1 TRP 271 HZ3 -0.04 -0.01 -0.04 -0.04 7.13 6.99 2oeiA1 TRP 271 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.07 2oeiA1 HIS 272 H -0.04 0.76 0.17 -0.55 8.41 8.76 2oeiA1 HIS 272 HA -1.08 0.26 0.80 -0.75 4.63 3.86 2oeiA1 HIS 272 HB2 -2.74 0.04 -0.01 -0.04 3.26 0.51 2oeiA1 HIS 272 HB3 -0.71 -0.15 0.21 -0.04 3.20 2.50 2oeiA1 HIS 272 HD2 -1.87 0.03 -0.26 -0.04 6.97 4.82 2oeiA1 HIS 272 HE1 -0.20 0.02 -0.06 -0.04 7.75 7.47 2oeiA1 ILE 273 H -0.97 0.64 0.25 -0.55 8.25 7.61 2oeiA1 ILE 273 HA -1.15 0.02 0.24 -0.75 4.18 2.53 2oeiA1 ILE 273 HB -0.67 0.04 0.14 -0.04 1.89 1.36 2oeiA1 ILE 273 HG12 -2.12 -0.03 -0.02 -0.04 1.49 -0.73 2oeiA1 ILE 273 HG13 -1.77 0.01 -0.03 -0.04 1.21 -0.62 2oeiA1 ILE 273 HG23 -0.45 -0.01 -0.08 -0.04 0.93 0.35 2oeiA1 ILE 273 HD13 -0.51 0.01 -0.08 -0.04 0.88 0.26 2oeiA1 PRO 274 HA -0.23 0.08 0.37 -0.51 4.44 4.15 2oeiA1 PRO 274 HB2 -0.29 0.02 -0.05 -0.04 2.28 1.92 2oeiA1 PRO 274 HB3 -0.19 0.02 0.06 -0.04 2.02 1.87 2oeiA1 PRO 274 HG2 -0.43 0.05 0.05 -0.04 2.03 1.66 2oeiA1 PRO 274 HG3 -0.34 0.02 0.05 -0.04 2.03 1.72 2oeiA1 PRO 274 HD2 -1.82 0.07 -0.03 -0.04 3.68 1.86 2oeiA1 PRO 274 HD3 -0.76 0.12 0.24 -0.04 3.65 3.21 2oeiA1 THR 275 H -0.24 0.17 -0.27 -0.55 8.28 7.40 2oeiA1 THR 275 HA -0.01 0.22 0.94 -0.75 4.39 4.79 2oeiA1 THR 275 HB 0.04 0.00 0.11 -0.04 4.32 4.44 2oeiA1 THR 275 HG23 0.08 -0.00 -0.08 -0.04 1.22 1.18 2oeiA1 GLY 276 H -0.04 0.39 -0.04 -0.55 8.43 8.19 2oeiA1 GLY 276 HA2 0.37 0.00 0.28 -0.51 4.01 4.15 2oeiA1 GLY 276 HA3 0.13 0.07 0.59 -0.51 4.01 4.28 2oeiA1 THR 277 H 0.06 0.01 -0.23 -0.55 8.28 7.57 2oeiA1 THR 277 HA 0.10 0.06 0.39 -0.75 4.39 4.18 2oeiA1 THR 277 HB -0.06 -0.10 0.08 -0.04 4.32 4.20 2oeiA1 THR 277 HG23 0.21 0.01 -0.13 -0.04 1.22 1.26 2oeiA1 THR 278 H 0.11 0.21 0.27 -0.55 8.28 8.32 2oeiA1 THR 278 HA 0.33 0.41 0.98 -0.75 4.39 5.35 2oeiA1 THR 278 HB -0.00 -0.03 0.05 -0.04 4.32 4.29 2oeiA1 THR 278 HG23 0.08 0.03 -0.17 -0.04 1.22 1.11 2oeiA1 GLN 279 H 0.23 0.60 0.36 -0.55 8.47 9.10 2oeiA1 GLN 279 HA -0.03 0.07 0.61 -0.75 4.36 4.26 2oeiA1 GLN 279 HB2 0.13 -0.13 0.12 -0.04 2.15 2.22 2oeiA1 GLN 279 HB3 0.17 0.10 -0.13 -0.04 2.02 2.11 2oeiA1 GLN 279 HG2 0.39 0.01 -0.12 -0.04 2.40 2.64 2oeiA1 GLN 279 HG3 0.12 0.20 -0.22 -0.04 2.39 2.45 2oeiA1 GLN 279 HE21 -0.18 -0.05 -0.15 -0.04 6.97 6.55 2oeiA1 GLN 279 HE22 -0.24 0.53 -0.21 -0.04 7.69 7.72 2oeiA1 TRP 280 H 0.23 0.12 0.17 -0.55 7.97 7.95 2oeiA1 TRP 280 HA 0.27 0.15 0.72 -0.75 4.62 5.01 2oeiA1 TRP 280 HB2 0.08 -0.03 0.08 -0.04 3.23 3.33 2oeiA1 TRP 280 HB3 0.11 0.05 0.06 -0.04 3.23 3.40 2oeiA1 TRP 280 HD1 0.03 -0.00 0.01 -0.04 7.22 7.22 2oeiA1 TRP 280 HE1 -0.03 -0.00 -0.05 -0.04 10.20 10.07 2oeiA1 TRP 280 HE3 0.14 0.19 -0.03 -0.04 7.59 7.85 2oeiA1 TRP 280 HZ2 -0.10 -0.03 -0.11 -0.04 7.44 7.17 2oeiA1 TRP 280 HZ3 0.13 -0.08 -0.74 -0.04 7.13 6.39 2oeiA1 TRP 280 HH2 0.03 -0.09 -0.26 -0.04 7.19 6.84 2oeiA1 GLU 281 H 0.19 -0.01 -0.04 -0.55 8.60 8.19 2oeiA1 GLU 281 HA 0.09 0.15 0.61 -0.75 4.29 4.38 2oeiA1 GLU 281 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.00 2oeiA1 GLU 281 HB3 -0.04 0.10 0.01 -0.04 1.99 2.02 2oeiA1 GLU 281 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 2oeiA1 GLU 281 HG3 0.10 0.03 -0.04 -0.04 2.34 2.39 2oeiA1 PRO 282 HA -1.65 0.08 0.43 -0.51 4.44 2.79 2oeiA1 PRO 282 HB2 -0.28 0.00 -0.02 -0.04 2.28 1.94 2oeiA1 PRO 282 HB3 -0.42 0.04 0.04 -0.04 2.02 1.63 2oeiA1 PRO 282 HG2 -0.08 -0.00 0.07 -0.04 2.03 1.97 2oeiA1 PRO 282 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 2oeiA1 PRO 282 HD2 -0.10 0.04 0.19 -0.04 3.68 3.77 2oeiA1 PRO 282 HD3 0.03 0.21 0.26 -0.04 3.65 4.11 2oeiA1 PRO 283 HA -0.53 0.10 0.44 -0.51 4.44 3.94 2oeiA1 PRO 283 HB2 -1.23 -0.07 -0.20 -0.04 2.28 0.74 2oeiA1 PRO 283 HB3 -2.21 0.07 -0.08 -0.04 2.02 -0.24 2oeiA1 PRO 283 HG2 -0.82 0.02 0.03 -0.04 2.03 1.21 2oeiA1 PRO 283 HG3 -1.70 0.01 -0.07 -0.04 2.03 0.24 2oeiA1 PRO 283 HD2 -0.88 0.06 0.13 -0.04 3.68 2.95 2oeiA1 PRO 283 HD3 -1.10 0.18 0.10 -0.04 3.65 2.79 2oeiA1 GLY 284 H -0.19 0.03 0.09 -0.55 8.43 7.82 2oeiA1 GLY 284 HA2 -0.13 0.08 0.24 -0.51 4.01 3.69 2oeiA1 GLY 284 HA3 -0.27 0.10 0.38 -0.51 4.01 3.72 2oeiA1 ARG 285 H -0.12 0.03 -0.05 -0.55 8.46 7.77 2oeiA1 ARG 285 HA 0.09 0.26 0.96 -0.75 4.34 4.89 2oeiA1 ARG 285 HB2 0.25 -0.04 -0.06 -0.04 1.90 2.00 2oeiA1 ARG 285 HB3 0.16 -0.11 0.20 -0.04 1.80 2.00 2oeiA1 ARG 285 HG2 0.51 0.03 -0.05 -0.04 1.67 2.12 2oeiA1 ARG 285 HG3 0.16 0.07 -0.02 -0.04 1.67 1.84 2oeiA1 ARG 285 HD2 0.10 -0.02 0.08 -0.04 3.22 3.33 2oeiA1 ARG 285 HD3 0.39 0.10 0.07 -0.04 3.22 3.73 2oeiA1 ALA 286 H 0.02 0.07 -0.01 -0.55 8.40 7.93 2oeiA1 ALA 286 HA 0.07 0.05 0.32 -0.75 4.34 4.02 2oeiA1 ALA 286 HB3 -0.02 -0.02 0.20 -0.04 1.41 1.53 2oeiA1 SER 287 H 0.04 0.18 0.14 -0.55 8.46 8.26 2oeiA1 SER 287 HA 0.00 0.02 0.42 -0.75 4.49 4.18 2oeiA1 SER 287 HB2 0.00 0.07 0.03 -0.04 3.95 4.00 2oeiA1 SER 287 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2oeiA1 PRO 288 HA -0.02 0.05 -0.42 -0.51 4.44 3.55 2oeiA1 PRO 288 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 2oeiA1 PRO 288 HB3 -0.04 0.25 -0.08 -0.04 2.02 2.10 2oeiA1 PRO 288 HG2 -0.04 0.04 0.03 -0.04 2.03 2.02 2oeiA1 PRO 288 HG3 -0.07 0.14 0.08 -0.04 2.03 2.13 2oeiA1 PRO 288 HD2 -0.02 0.10 0.12 -0.04 3.68 3.83 2oeiA1 PRO 288 HD3 -0.04 -0.01 0.16 -0.04 3.65 3.71