============================================================================= 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. PHE 3 1.000 -15.204 5.703 6.385 -99.200 -91.000 PHE 13 1.000 -11.454 -5.449 -4.554 -99.200 -91.000 PHE 16 1.000 -5.984 0.121 -3.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j11A2 GLU 326 HA -0.01 -0.11 0.16 -0.75 4.29 3.58 2j11A2 GLU 326 HB2 -0.09 0.01 0.02 -0.04 2.09 1.98 2j11A2 GLU 326 HB3 -0.08 -0.04 -0.03 -0.04 1.99 1.80 2j11A2 GLU 326 HG2 0.05 -0.02 0.04 -0.04 2.34 2.36 2j11A2 GLU 326 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 2j11A2 SER 327 H -0.13 0.03 0.03 -0.55 8.46 7.85 2j11A2 SER 327 HA -0.09 -0.07 0.40 -0.75 4.49 3.97 2j11A2 SER 327 HB2 -0.23 0.21 0.17 -0.04 3.95 4.05 2j11A2 SER 327 HB3 -0.11 -0.05 0.02 -0.04 3.93 3.75 2j11A2 PHE 328 H 0.12 0.14 0.11 -0.55 8.34 8.16 2j11A2 PHE 328 HA -0.01 0.21 0.83 -0.75 4.62 4.90 2j11A2 PHE 328 HB2 -0.02 -0.06 -0.04 -0.04 3.15 2.99 2j11A2 PHE 328 HB3 -0.02 0.03 -0.04 -0.04 3.06 2.99 2j11A2 PHE 328 HD2 -0.01 -0.06 -0.10 -0.04 7.28 7.06 2j11A2 PHE 328 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 2j11A2 PHE 328 HZ -0.01 0.06 -0.08 -0.04 7.32 7.24 2j11A2 GLY 329 H 0.10 0.20 0.10 -0.55 8.43 8.27 2j11A2 GLY 329 HA2 0.05 0.04 0.30 -0.51 4.01 3.90 2j11A2 GLY 329 HA3 0.07 0.09 0.70 -0.51 4.01 4.36 2j11A2 LEU 330 H 0.07 0.20 0.20 -0.55 8.37 8.29 2j11A2 LEU 330 HA 0.03 0.17 0.87 -0.75 4.35 4.67 2j11A2 LEU 330 HB2 0.00 0.07 0.01 -0.04 1.64 1.68 2j11A2 LEU 330 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 2j11A2 LEU 330 HG -0.06 0.06 -0.04 -0.04 1.64 1.55 2j11A2 LEU 330 HD13 -0.21 -0.00 -0.05 -0.04 0.93 0.63 2j11A2 LEU 330 HD23 -0.03 -0.04 -0.19 -0.04 0.89 0.59 2j11A2 GLY 331 H 0.04 0.20 0.05 -0.55 8.43 8.18 2j11A2 GLY 331 HA2 0.06 0.04 0.33 -0.51 4.01 3.93 2j11A2 GLY 331 HA3 0.10 0.19 0.91 -0.51 4.01 4.70 2j11A2 ILE 332 H 0.21 0.21 -0.04 -0.55 8.25 8.09 2j11A2 ILE 332 HA 0.16 0.10 0.47 -0.75 4.18 4.16 2j11A2 ILE 332 HB 0.49 0.01 0.02 -0.04 1.89 2.37 2j11A2 ILE 332 HG12 0.25 0.06 -0.07 -0.04 1.49 1.68 2j11A2 ILE 332 HG13 0.33 0.01 -0.04 -0.04 1.21 1.47 2j11A2 ILE 332 HG23 0.30 -0.02 -0.13 -0.04 0.93 1.05 2j11A2 ILE 332 HD13 0.14 0.02 -0.15 -0.04 0.88 0.85 2j11A2 ARG 333 H 0.14 0.14 0.05 -0.55 8.46 8.23 2j11A2 ARG 333 HA 0.06 0.21 0.88 -0.75 4.34 4.73 2j11A2 ARG 333 HB2 0.06 -0.01 0.17 -0.04 1.90 2.08 2j11A2 ARG 333 HB3 0.04 -0.00 0.15 -0.04 1.80 1.95 2j11A2 ARG 333 HG2 0.04 0.10 -0.10 -0.04 1.67 1.67 2j11A2 ARG 333 HG3 0.05 0.09 -0.17 -0.04 1.67 1.59 2j11A2 ARG 333 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2j11A2 ARG 333 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 2j11A2 GLY 334 H 0.07 0.25 -0.13 -0.55 8.43 8.07 2j11A2 GLY 334 HA2 0.04 0.11 0.58 -0.51 4.01 4.23 2j11A2 GLY 334 HA3 0.02 0.08 0.40 -0.51 4.01 4.01 2j11A2 ARG 335 H 0.01 0.25 0.16 -0.55 8.46 8.32 2j11A2 ARG 335 HA 0.01 0.14 0.43 -0.75 4.34 4.16 2j11A2 ARG 335 HB2 -0.00 0.09 0.04 -0.04 1.90 1.98 2j11A2 ARG 335 HB3 -0.01 0.07 0.13 -0.04 1.80 1.95 2j11A2 ARG 335 HG2 0.00 -0.21 0.20 -0.04 1.67 1.62 2j11A2 ARG 335 HG3 -0.00 0.08 -0.00 -0.04 1.67 1.70 2j11A2 ARG 335 HD2 -0.01 0.01 0.07 -0.04 3.22 3.25 2j11A2 ARG 335 HD3 -0.00 0.04 0.05 -0.04 3.22 3.26 2j11A2 GLU 336 H -0.00 0.09 -0.05 -0.55 8.60 8.10 2j11A2 GLU 336 HA -0.02 0.17 0.47 -0.75 4.29 4.15 2j11A2 GLU 336 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.05 2j11A2 GLU 336 HB3 -0.04 0.08 0.03 -0.04 1.99 2.03 2j11A2 GLU 336 HG2 -0.01 0.09 0.02 -0.04 2.34 2.39 2j11A2 GLU 336 HG3 -0.01 -0.11 0.05 -0.04 2.34 2.23 2j11A2 ARG 337 H -0.02 -0.00 -0.30 -0.55 8.46 7.59 2j11A2 ARG 337 HA -0.29 0.12 0.40 -0.75 4.34 3.82 2j11A2 ARG 337 HB2 0.01 -0.00 0.04 -0.04 1.90 1.91 2j11A2 ARG 337 HB3 0.07 -0.01 -0.04 -0.04 1.80 1.79 2j11A2 ARG 337 HG2 0.17 0.04 -0.03 -0.04 1.67 1.80 2j11A2 ARG 337 HG3 0.05 -0.01 -0.04 -0.04 1.67 1.63 2j11A2 ARG 337 HD2 0.09 0.04 0.00 -0.04 3.22 3.32 2j11A2 ARG 337 HD3 -0.09 -0.04 0.00 -0.04 3.22 3.05 2j11A2 PHE 338 H 0.12 0.67 -0.06 -0.55 8.34 8.52 2j11A2 PHE 338 HA 0.07 0.01 0.37 -0.75 4.62 4.32 2j11A2 PHE 338 HB2 0.05 -0.07 0.05 -0.04 3.15 3.14 2j11A2 PHE 338 HB3 -0.00 0.10 0.07 -0.04 3.06 3.19 2j11A2 PHE 338 HD2 0.04 -0.01 -0.21 -0.04 7.28 7.06 2j11A2 PHE 338 HE2 0.04 0.04 -0.01 -0.04 7.38 7.41 2j11A2 PHE 338 HZ 0.04 0.04 -0.00 -0.04 7.32 7.35 2j11A2 GLU 339 H 0.06 0.27 -0.58 -0.55 8.60 7.80 2j11A2 GLU 339 HA 0.11 0.03 0.41 -0.75 4.29 4.08 2j11A2 GLU 339 HB2 -0.01 0.05 0.27 -0.04 2.09 2.36 2j11A2 GLU 339 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 2j11A2 GLU 339 HG2 0.05 -0.04 0.05 -0.04 2.34 2.36 2j11A2 GLU 339 HG3 0.10 0.04 0.10 -0.04 2.34 2.54 2j11A2 MET 340 H -0.28 0.42 -0.30 -0.55 8.47 7.76 2j11A2 MET 340 HA -0.14 0.06 0.49 -0.75 4.52 4.18 2j11A2 MET 340 HB2 -0.86 0.03 0.22 -0.04 2.15 1.50 2j11A2 MET 340 HB3 -0.23 -0.03 0.07 -0.04 2.03 1.81 2j11A2 MET 340 HG2 -0.18 -0.01 0.11 -0.04 2.63 2.51 2j11A2 MET 340 HG3 -0.35 0.00 0.21 -0.04 2.56 2.38 2j11A2 MET 340 HE3 -0.14 -0.01 -0.00 -0.04 2.10 1.91 2j11A2 PHE 341 H -0.88 0.46 0.05 -0.55 8.34 7.41 2j11A2 PHE 341 HA -0.10 0.04 0.40 -0.75 4.62 4.21 2j11A2 PHE 341 HB2 -0.29 0.05 0.03 -0.04 3.15 2.91 2j11A2 PHE 341 HB3 -0.14 0.01 0.09 -0.04 3.06 2.97 2j11A2 PHE 341 HD2 -0.07 -0.03 -0.06 -0.04 7.28 7.07 2j11A2 PHE 341 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.22 2j11A2 PHE 341 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2j11A2 ARG 342 H -0.22 0.36 -0.60 -0.55 8.46 7.45 2j11A2 ARG 342 HA -0.19 0.05 0.56 -0.75 4.34 4.01 2j11A2 ARG 342 HB2 -0.53 0.06 0.09 -0.04 1.90 1.47 2j11A2 ARG 342 HB3 -0.02 0.04 0.18 -0.04 1.80 1.95 2j11A2 ARG 342 HG2 0.04 -0.03 -0.13 -0.04 1.67 1.51 2j11A2 ARG 342 HG3 0.12 -0.03 0.04 -0.04 1.67 1.76 2j11A2 ARG 342 HD2 0.42 -0.02 -0.06 -0.04 3.22 3.52 2j11A2 ARG 342 HD3 0.13 0.01 -0.04 -0.04 3.22 3.27 2j11A2 GLU 343 H -0.06 0.58 -0.04 -0.55 8.60 8.54 2j11A2 GLU 343 HA -0.00 0.04 0.56 -0.75 4.29 4.12 2j11A2 GLU 343 HB2 -0.03 0.18 0.29 -0.04 2.09 2.49 2j11A2 GLU 343 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 2j11A2 GLU 343 HG2 0.00 -0.05 0.08 -0.04 2.34 2.33 2j11A2 GLU 343 HG3 -0.00 0.05 0.11 -0.04 2.34 2.46 2j11A2 LEU 344 H -0.01 0.55 -0.14 -0.55 8.37 8.22 2j11A2 LEU 344 HA 0.00 0.06 0.50 -0.75 4.35 4.17 2j11A2 LEU 344 HB2 0.04 0.19 0.12 -0.04 1.64 1.95 2j11A2 LEU 344 HB3 0.04 0.02 -0.05 -0.04 1.64 1.60 2j11A2 LEU 344 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 2j11A2 LEU 344 HD13 0.01 0.01 -0.03 -0.04 0.93 0.89 2j11A2 LEU 344 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 2j11A2 ASN 345 H -0.01 0.32 -0.37 -0.55 8.53 7.92 2j11A2 ASN 345 HA 0.00 0.06 0.50 -0.75 4.76 4.56 2j11A2 ASN 345 HB2 -0.02 0.13 0.19 -0.04 2.88 3.14 2j11A2 ASN 345 HB3 -0.02 0.09 0.18 -0.04 2.79 3.00 2j11A2 ASN 345 HD21 0.01 0.04 -0.13 -0.04 7.03 6.90 2j11A2 ASN 345 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2j11A2 GLU 346 H -0.00 0.40 -0.18 -0.55 8.60 8.27 2j11A2 GLU 346 HA 0.01 0.07 0.49 -0.75 4.29 4.11 2j11A2 GLU 346 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2j11A2 GLU 346 HB3 0.01 0.08 0.16 -0.04 1.99 2.19 2j11A2 GLU 346 HG2 0.01 -0.00 -0.15 -0.04 2.34 2.15 2j11A2 GLU 346 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2j11A2 ALA 347 H 0.00 0.42 -0.21 -0.55 8.40 8.06 2j11A2 ALA 347 HA 0.00 0.06 0.49 -0.75 4.34 4.14 2j11A2 ALA 347 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 2j11A2 LEU 348 H 0.00 0.35 -0.38 -0.55 8.37 7.79 2j11A2 LEU 348 HA 0.00 0.04 0.51 -0.75 4.35 4.15 2j11A2 LEU 348 HB2 0.00 0.12 0.23 -0.04 1.64 1.95 2j11A2 LEU 348 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 2j11A2 LEU 348 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 2j11A2 LEU 348 HD13 0.00 -0.05 -0.07 -0.04 0.93 0.77 2j11A2 LEU 348 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2j11A2 GLU 349 H 0.01 0.35 -0.32 -0.55 8.60 8.09 2j11A2 GLU 349 HA 0.01 0.05 0.46 -0.75 4.29 4.05 2j11A2 GLU 349 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 2j11A2 GLU 349 HB3 0.01 0.14 0.14 -0.04 1.99 2.24 2j11A2 GLU 349 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2j11A2 GLU 349 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2j11A2 LEU 350 H 0.01 0.29 -0.38 -0.55 8.37 7.75 2j11A2 LEU 350 HA 0.01 0.05 0.44 -0.75 4.35 4.09 2j11A2 LEU 350 HB2 0.00 0.19 0.16 -0.04 1.64 1.96 2j11A2 LEU 350 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.57 2j11A2 LEU 350 HG 0.01 0.02 0.05 -0.04 1.64 1.68 2j11A2 LEU 350 HD13 0.00 -0.01 0.03 -0.04 0.93 0.90 2j11A2 LEU 350 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2j11A2 LYS 351 H 0.00 0.30 -0.35 -0.55 8.42 7.82 2j11A2 LYS 351 HA 0.00 0.03 0.40 -0.75 4.32 3.99 2j11A2 LYS 351 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 2j11A2 LYS 351 HB3 0.00 0.21 0.11 -0.04 1.79 2.07 2j11A2 LYS 351 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.27 2j11A2 LYS 351 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 2j11A2 LYS 351 HD2 0.00 0.03 0.02 -0.04 1.69 1.71 2j11A2 LYS 351 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2j11A2 LYS 351 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2j11A2 LYS 351 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2j11A2 ASP 352 H 0.01 0.28 -0.45 -0.55 8.40 7.69 2j11A2 ASP 352 HA 0.00 -0.00 0.37 -0.75 4.63 4.25 2j11A2 ASP 352 HB2 0.01 0.25 0.16 -0.04 2.71 3.08 2j11A2 ASP 352 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.61 2j11A2 ALA 353 H 0.00 0.25 -0.30 -0.55 8.40 7.81 2j11A2 ALA 353 HA 0.00 0.04 0.41 -0.75 4.34 4.04 2j11A2 ALA 353 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 2j11A2 GLN 354 H 0.00 0.22 -0.34 -0.55 8.47 7.80 2j11A2 GLN 354 HA 0.00 -0.01 0.45 -0.75 4.36 4.05 2j11A2 GLN 354 HB2 0.00 0.20 0.17 -0.04 2.15 2.48 2j11A2 GLN 354 HB3 0.00 -0.07 0.00 -0.04 2.02 1.91 2j11A2 GLN 354 HG2 0.00 0.04 0.03 -0.04 2.40 2.42 2j11A2 GLN 354 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 2j11A2 GLN 354 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 2j11A2 GLN 354 HE22 0.00 -0.03 0.00 -0.04 7.69 7.62 2j11A2 ALA 355 H 0.00 0.23 -0.22 -0.55 8.40 7.86 2j11A2 ALA 355 HA 0.00 0.14 0.82 -0.75 4.34 4.54 2j11A2 ALA 355 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 2j11A2 GLY 356 H 0.00 0.15 0.06 -0.55 8.43 8.09 2j11A2 GLY 356 HA2 0.00 0.02 0.15 -0.51 4.01 3.68 2j11A2 GLY 356 HA3 0.00 0.32 0.68 -0.51 4.01 4.50