============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 7 1.000 28.871 0.285 9.959 -99.200 -91.000 PHE 11 1.000 23.739 -13.124 15.410 -99.200 -91.000 PHE 13 1.000 32.514 -4.755 11.071 -99.200 -91.000 PHE 17 1.000 26.674 -4.071 -3.289 -99.200 -91.000 PHE 24 1.000 10.050 -4.053 0.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sseA10 ASN 279 HA -0.01 -0.06 0.10 -0.75 4.76 4.04 1sseA10 ASN 279 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.85 1sseA10 ASN 279 HB3 0.00 -0.06 0.02 -0.04 2.79 2.72 1sseA10 ASN 279 HD21 0.00 -0.00 -0.08 -0.04 7.03 6.91 1sseA10 ASN 279 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.61 1sseA10 LEU 280 H 0.01 0.13 0.02 -0.55 8.37 7.98 1sseA10 LEU 280 HA 0.01 -0.05 0.46 -0.75 4.35 4.02 1sseA10 LEU 280 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1sseA10 LEU 280 HB3 0.03 0.02 0.16 -0.04 1.64 1.81 1sseA10 LEU 280 HG 0.06 0.06 -0.24 -0.04 1.64 1.47 1sseA10 LEU 280 HD13 0.02 -0.04 0.03 -0.04 0.93 0.90 1sseA10 LEU 280 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1sseA10 ASP 281 H 0.02 0.04 0.16 -0.55 8.40 8.07 1sseA10 ASP 281 HA 0.02 -0.12 0.42 -0.75 4.63 4.19 1sseA10 ASP 281 HB2 0.10 -0.13 -0.12 -0.04 2.71 2.53 1sseA10 ASP 281 HB3 0.12 0.19 0.12 -0.04 2.70 3.09 1sseA10 SER 282 H -0.02 -0.03 0.04 -0.55 8.46 7.90 1sseA10 SER 282 HA -0.06 0.07 0.17 -0.75 4.49 3.91 1sseA10 SER 282 HB2 -0.03 0.01 0.10 -0.04 3.95 3.98 1sseA10 SER 282 HB3 -0.05 -0.01 0.01 -0.04 3.93 3.85 1sseA10 ASN 283 H -0.09 0.03 0.07 -0.55 8.53 7.99 1sseA10 ASN 283 HA -0.14 -0.06 0.36 -0.75 4.76 4.17 1sseA10 ASN 283 HB2 -0.13 -0.08 -0.11 -0.04 2.88 2.52 1sseA10 ASN 283 HB3 -0.25 0.18 -0.04 -0.04 2.79 2.65 1sseA10 ASN 283 HD21 -0.11 -0.04 -0.01 -0.04 7.03 6.84 1sseA10 ASN 283 HD22 -0.11 -0.02 -0.10 -0.04 7.74 7.47 1sseA10 MET 284 H -0.14 -0.03 0.04 -0.55 8.47 7.79 1sseA10 MET 284 HA -0.21 0.17 0.44 -0.75 4.52 4.16 1sseA10 MET 284 HB2 -0.06 -0.07 0.08 -0.04 2.15 2.06 1sseA10 MET 284 HB3 -0.02 0.01 0.03 -0.04 2.03 2.01 1sseA10 MET 284 HG2 -0.07 -0.14 0.06 -0.04 2.63 2.44 1sseA10 MET 284 HG3 -0.04 -0.03 0.01 -0.04 2.56 2.46 1sseA10 MET 284 HE3 0.01 -0.04 -0.00 -0.04 2.10 2.02 1sseA10 PHE 285 H -0.03 0.14 0.14 -0.55 8.34 8.04 1sseA10 PHE 285 HA -0.03 0.04 0.39 -0.75 4.62 4.26 1sseA10 PHE 285 HB2 0.02 0.10 0.11 -0.04 3.15 3.34 1sseA10 PHE 285 HB3 -0.08 -0.23 0.21 -0.04 3.06 2.93 1sseA10 PHE 285 HD2 0.04 -0.07 0.08 -0.04 7.28 7.29 1sseA10 PHE 285 HE2 0.05 -0.00 0.03 -0.04 7.38 7.41 1sseA10 PHE 285 HZ 0.05 -0.03 0.02 -0.04 7.32 7.32 1sseA10 SER 286 H 0.14 0.02 0.13 -0.55 8.46 8.21 1sseA10 SER 286 HA 0.02 -0.03 0.39 -0.75 4.49 4.11 1sseA10 SER 286 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 1sseA10 SER 286 HB3 -0.00 -0.14 0.18 -0.04 3.93 3.93 1sseA10 ASN 287 H -0.00 0.04 0.16 -0.55 8.53 8.18 1sseA10 ASN 287 HA -0.03 0.15 0.51 -0.75 4.76 4.64 1sseA10 ASN 287 HB2 -0.03 0.06 0.13 -0.04 2.88 3.00 1sseA10 ASN 287 HB3 -0.03 -0.08 0.24 -0.04 2.79 2.87 1sseA10 ASN 287 HD21 -0.08 0.07 0.01 -0.04 7.03 6.99 1sseA10 ASN 287 HD22 -0.12 -0.01 -0.07 -0.04 7.74 7.49 1sseA10 ASP 288 H -0.06 0.48 0.24 -0.55 8.40 8.51 1sseA10 ASP 288 HA -0.27 0.07 0.49 -0.75 4.63 4.16 1sseA10 ASP 288 HB2 0.04 -0.15 0.05 -0.04 2.71 2.61 1sseA10 ASP 288 HB3 -0.01 0.13 -0.22 -0.04 2.70 2.56 1sseA10 PHE 289 H -0.07 0.10 0.15 -0.55 8.34 7.97 1sseA10 PHE 289 HA 0.05 0.14 0.53 -0.75 4.62 4.59 1sseA10 PHE 289 HB2 0.03 -0.06 0.09 -0.04 3.15 3.18 1sseA10 PHE 289 HB3 0.03 0.05 0.10 -0.04 3.06 3.19 1sseA10 PHE 289 HD2 0.02 -0.00 0.07 -0.04 7.28 7.34 1sseA10 PHE 289 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 1sseA10 PHE 289 HZ 0.02 0.02 -0.00 -0.04 7.32 7.31 1sseA10 ASN 290 H 0.19 -0.10 -0.14 -0.55 8.53 7.93 1sseA10 ASN 290 HA 0.14 0.14 0.38 -0.75 4.76 4.66 1sseA10 ASN 290 HB2 0.11 0.04 0.11 -0.04 2.88 3.10 1sseA10 ASN 290 HB3 0.08 -0.06 0.05 -0.04 2.79 2.82 1sseA10 ASN 290 HD21 0.07 0.05 0.04 -0.04 7.03 7.14 1sseA10 ASN 290 HD22 0.06 0.07 0.04 -0.04 7.74 7.86 1sseA10 PHE 291 H 0.12 -0.12 0.18 -0.55 8.34 7.97 1sseA10 PHE 291 HA -0.02 0.10 0.39 -0.75 4.62 4.34 1sseA10 PHE 291 HB2 -0.01 0.29 -0.13 -0.04 3.15 3.26 1sseA10 PHE 291 HB3 -0.02 -0.04 -0.09 -0.04 3.06 2.87 1sseA10 PHE 291 HD2 -0.06 0.04 0.06 -0.04 7.28 7.28 1sseA10 PHE 291 HE2 -0.25 0.01 0.04 -0.04 7.38 7.13 1sseA10 PHE 291 HZ -0.37 0.01 0.03 -0.04 7.32 6.95 1sseA10 GLU 292 H 0.01 -0.14 0.18 -0.55 8.60 8.10 1sseA10 GLU 292 HA -0.09 0.21 0.55 -0.75 4.29 4.20 1sseA10 GLU 292 HB2 -0.02 0.11 0.03 -0.04 2.09 2.17 1sseA10 GLU 292 HB3 0.01 -0.00 0.09 -0.04 1.99 2.05 1sseA10 GLU 292 HG2 0.00 -0.20 0.09 -0.04 2.34 2.19 1sseA10 GLU 292 HG3 -0.02 0.00 -0.35 -0.04 2.34 1.94 1sseA10 ASN 293 H -0.13 -0.08 -0.25 -0.55 8.53 7.52 1sseA10 ASN 293 HA -0.09 -0.16 0.33 -0.75 4.76 4.09 1sseA10 ASN 293 HB2 -0.21 0.32 -0.00 -0.04 2.88 2.94 1sseA10 ASN 293 HB3 -0.14 -0.16 0.01 -0.04 2.79 2.46 1sseA10 ASN 293 HD21 -0.12 -0.18 0.06 -0.04 7.03 6.74 1sseA10 ASN 293 HD22 -0.40 0.11 0.02 -0.04 7.74 7.42 1sseA10 GLN 294 H -0.00 0.00 0.05 -0.55 8.47 7.97 1sseA10 GLN 294 HA 0.03 0.20 0.43 -0.75 4.36 4.27 1sseA10 GLN 294 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1sseA10 GLN 294 HB3 0.07 -0.10 0.08 -0.04 2.02 2.03 1sseA10 GLN 294 HG2 0.04 -0.00 -0.04 -0.04 2.40 2.36 1sseA10 GLN 294 HG3 0.07 0.07 -0.15 -0.04 2.39 2.34 1sseA10 GLN 294 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1sseA10 GLN 294 HE22 0.01 0.01 0.00 -0.04 7.69 7.68 1sseA10 PHE 295 H 0.09 -0.13 -0.01 -0.55 8.34 7.74 1sseA10 PHE 295 HA -0.02 0.20 0.31 -0.75 4.62 4.36 1sseA10 PHE 295 HB2 -0.01 0.18 -0.19 -0.04 3.15 3.09 1sseA10 PHE 295 HB3 -0.00 -0.09 -0.05 -0.04 3.06 2.87 1sseA10 PHE 295 HD2 -0.00 -0.00 0.07 -0.04 7.28 7.30 1sseA10 PHE 295 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.32 1sseA10 PHE 295 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1sseA10 ASP 296 H -0.05 -0.01 -0.04 -0.55 8.40 7.75 1sseA10 ASP 296 HA -0.07 0.08 0.52 -0.75 4.63 4.41 1sseA10 ASP 296 HB2 -0.01 0.01 0.17 -0.04 2.71 2.84 1sseA10 ASP 296 HB3 -0.04 -0.00 0.26 -0.04 2.70 2.88 1sseA10 GLU 297 H -0.04 0.05 0.09 -0.55 8.60 8.15 1sseA10 GLU 297 HA -0.02 0.06 0.26 -0.75 4.29 3.84 1sseA10 GLU 297 HB2 -0.07 0.07 0.14 -0.04 2.09 2.19 1sseA10 GLU 297 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.90 1sseA10 GLU 297 HG2 -0.25 -0.25 -0.87 -0.04 2.34 0.93 1sseA10 GLU 297 HG3 -0.34 0.25 -0.37 -0.04 2.34 1.84 1sseA10 GLN 298 H -0.09 -0.37 -0.76 -0.55 8.47 6.71 1sseA10 GLN 298 HA -0.07 0.17 0.61 -0.75 4.36 4.31 1sseA10 GLN 298 HB2 -0.15 0.03 -0.01 -0.04 2.15 1.98 1sseA10 GLN 298 HB3 -0.05 -0.10 -0.10 -0.04 2.02 1.73 1sseA10 GLN 298 HG2 -0.11 -0.00 0.10 -0.04 2.40 2.35 1sseA10 GLN 298 HG3 -0.29 0.14 -0.42 -0.04 2.39 1.79 1sseA10 GLN 298 HE21 0.09 -0.03 -0.03 -0.04 6.97 6.95 1sseA10 GLN 298 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1sseA10 VAL 299 H -0.05 -0.10 -0.02 -0.55 8.24 7.53 1sseA10 VAL 299 HA 0.00 -0.15 0.42 -0.75 4.13 3.66 1sseA10 VAL 299 HB -0.02 0.03 0.05 -0.04 2.12 2.14 1sseA10 VAL 299 HG13 -0.02 -0.01 0.00 -0.04 0.97 0.90 1sseA10 VAL 299 HG23 -0.04 0.05 -0.28 -0.04 0.95 0.64 1sseA10 SER 300 H 0.04 -0.17 0.16 -0.55 8.46 7.94 1sseA10 SER 300 HA 0.07 0.03 0.37 -0.75 4.49 4.22 1sseA10 SER 300 HB2 0.03 0.14 -0.43 -0.04 3.95 3.65 1sseA10 SER 300 HB3 0.05 -0.26 0.22 -0.04 3.93 3.91 1sseA10 GLU 301 H 0.07 -0.03 0.19 -0.55 8.60 8.29 1sseA10 GLU 301 HA 0.06 0.12 0.32 -0.75 4.29 4.04 1sseA10 GLU 301 HB2 0.07 -0.02 0.08 -0.04 2.09 2.18 1sseA10 GLU 301 HB3 0.04 0.10 0.07 -0.04 1.99 2.16 1sseA10 GLU 301 HG2 0.06 0.06 0.05 -0.04 2.34 2.47 1sseA10 GLU 301 HG3 0.08 0.10 0.06 -0.04 2.34 2.53 1sseA10 PHE 302 H 0.19 -0.18 -1.00 -0.55 8.34 6.80 1sseA10 PHE 302 HA 0.01 0.15 0.43 -0.75 4.62 4.46 1sseA10 PHE 302 HB2 0.00 -0.03 0.03 -0.04 3.15 3.12 1sseA10 PHE 302 HB3 0.00 -0.06 0.10 -0.04 3.06 3.05 1sseA10 PHE 302 HD2 0.00 -0.02 -0.19 -0.04 7.28 7.03 1sseA10 PHE 302 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 1sseA10 PHE 302 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 1sseA10 CYS 303 H 0.24 0.04 0.08 -0.55 8.50 8.31 1sseA10 CYS 303 HA 0.19 0.08 0.46 -0.75 4.58 4.55 1sseA10 CYS 303 HB2 0.07 0.04 0.14 -0.04 2.97 3.18 1sseA10 CYS 303 HB3 0.07 0.05 0.07 -0.04 2.97 3.11 1sseA10 SER 304 H 0.08 0.60 -0.03 -0.55 8.46 8.57 1sseA10 SER 304 HA 0.04 0.04 0.31 -0.75 4.49 4.12 1sseA10 SER 304 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.90 1sseA10 SER 304 HB3 0.05 -0.00 -0.07 -0.04 3.93 3.87 1sseA10 LYS 305 H 0.02 0.28 -0.71 -0.55 8.42 7.45 1sseA10 LYS 305 HA -0.01 0.09 0.84 -0.75 4.32 4.49 1sseA10 LYS 305 HB2 -0.05 0.27 0.16 -0.04 1.87 2.22 1sseA10 LYS 305 HB3 -0.09 -0.01 0.05 -0.04 1.79 1.70 1sseA10 LYS 305 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 1sseA10 LYS 305 HG3 -0.03 -0.02 0.08 -0.04 1.46 1.45 1sseA10 LYS 305 HD2 0.00 0.04 -0.22 -0.04 1.69 1.47 1sseA10 LYS 305 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1sseA10 LYS 305 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1sseA10 LYS 305 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1sseA10 MET 306 H 0.02 0.27 -0.09 -0.55 8.47 8.12 1sseA10 MET 306 HA -0.03 0.06 0.53 -0.75 4.52 4.32 1sseA10 MET 306 HB2 0.13 0.10 0.10 -0.04 2.15 2.44 1sseA10 MET 306 HB3 0.09 -0.02 0.11 -0.04 2.03 2.18 1sseA10 MET 306 HG2 0.06 0.01 0.05 -0.04 2.63 2.70 1sseA10 MET 306 HG3 0.05 -0.01 0.07 -0.04 2.56 2.63 1sseA10 MET 306 HE3 0.19 -0.00 -0.01 -0.04 2.10 2.24 1sseA10 ASN 307 H 0.02 0.49 -0.19 -0.55 8.53 8.30 1sseA10 ASN 307 HA 0.02 0.14 0.57 -0.75 4.76 4.73 1sseA10 ASN 307 HB2 0.02 0.06 0.04 -0.04 2.88 2.95 1sseA10 ASN 307 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.75 1sseA10 ASN 307 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1sseA10 ASN 307 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 1sseA10 GLN 308 H 0.01 0.20 -0.24 -0.55 8.47 7.89 1sseA10 GLN 308 HA 0.00 0.01 0.29 -0.75 4.36 3.90 1sseA10 GLN 308 HB2 -0.00 0.08 0.21 -0.04 2.15 2.39 1sseA10 GLN 308 HB3 -0.01 0.23 0.13 -0.04 2.02 2.32 1sseA10 GLN 308 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 1sseA10 GLN 308 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 1sseA10 GLN 308 HE21 -0.02 -0.03 -0.11 -0.04 6.97 6.77 1sseA10 GLN 308 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 1sseA10 VAL 309 H -0.01 0.26 -0.80 -0.55 8.24 7.14 1sseA10 VAL 309 HA -0.01 -0.04 0.32 -0.75 4.13 3.65 1sseA10 VAL 309 HB -0.00 -0.08 0.10 -0.04 2.12 2.10 1sseA10 VAL 309 HG13 -0.02 0.01 0.08 -0.04 0.97 1.00 1sseA10 VAL 309 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.83 1sseA10 CYS 310 H 0.00 0.84 -0.82 -0.55 8.50 7.97 1sseA10 CYS 310 HA 0.00 0.06 0.60 -0.75 4.58 4.49 1sseA10 CYS 310 HB2 0.01 0.15 0.07 -0.04 2.97 3.15 1sseA10 CYS 310 HB3 0.00 -0.10 0.16 -0.04 2.97 2.99 1sseA10 GLY 311 H -0.00 0.37 -0.42 -0.55 8.43 7.82 1sseA10 GLY 311 HA2 -0.00 -0.04 0.49 -0.51 4.01 3.95 1sseA10 GLY 311 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.78 1sseA10 THR 312 H -0.00 0.17 0.14 -0.55 8.28 8.04 1sseA10 THR 312 HA -0.00 0.12 0.84 -0.75 4.39 4.59 1sseA10 THR 312 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 1sseA10 THR 312 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 1sseA10 ARG 313 H -0.00 0.23 -0.04 -0.55 8.46 8.09 1sseA10 ARG 313 HA -0.00 0.12 0.29 -0.75 4.34 3.99 1sseA10 ARG 313 HB2 -0.00 0.18 -0.22 -0.04 1.90 1.82 1sseA10 ARG 313 HB3 -0.00 -0.02 -0.11 -0.04 1.80 1.63 1sseA10 ARG 313 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 1sseA10 ARG 313 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 1sseA10 ARG 313 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1sseA10 ARG 313 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21