============================================================================= 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 -15.222 5.019 6.620 -99.200 -91.000 PHE 13 1.000 -11.494 -4.700 -5.017 -99.200 -91.000 PHE 16 1.000 -6.051 -0.079 -3.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j11A19 GLU 326 HA -0.21 -0.08 0.22 -0.75 4.29 3.47 2j11A19 GLU 326 HB2 -0.08 -0.02 -0.06 -0.04 2.09 1.89 2j11A19 GLU 326 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 2j11A19 GLU 326 HG2 -0.03 0.00 0.05 -0.04 2.34 2.33 2j11A19 GLU 326 HG3 0.07 -0.01 -0.05 -0.04 2.34 2.31 2j11A19 SER 327 H -0.73 0.20 0.14 -0.55 8.46 7.52 2j11A19 SER 327 HA -0.31 0.13 0.61 -0.75 4.49 4.16 2j11A19 SER 327 HB2 -0.15 -0.06 -0.01 -0.04 3.95 3.69 2j11A19 SER 327 HB3 -0.15 0.16 -0.11 -0.04 3.93 3.79 2j11A19 PHE 328 H -0.06 0.25 0.11 -0.55 8.34 8.09 2j11A19 PHE 328 HA -0.00 0.09 0.68 -0.75 4.62 4.63 2j11A19 PHE 328 HB2 -0.02 -0.02 -0.04 -0.04 3.15 3.03 2j11A19 PHE 328 HB3 -0.01 0.03 0.00 -0.04 3.06 3.04 2j11A19 PHE 328 HD2 -0.01 -0.02 -0.06 -0.04 7.28 7.15 2j11A19 PHE 328 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.26 2j11A19 PHE 328 HZ -0.01 0.00 -0.05 -0.04 7.32 7.23 2j11A19 GLY 329 H 0.11 0.16 0.11 -0.55 8.43 8.27 2j11A19 GLY 329 HA2 0.06 0.03 0.30 -0.51 4.01 3.90 2j11A19 GLY 329 HA3 0.07 0.10 0.66 -0.51 4.01 4.34 2j11A19 LEU 330 H 0.08 0.21 0.17 -0.55 8.37 8.29 2j11A19 LEU 330 HA 0.04 0.17 0.90 -0.75 4.35 4.71 2j11A19 LEU 330 HB2 0.01 0.08 -0.03 -0.04 1.64 1.65 2j11A19 LEU 330 HB3 0.06 -0.02 0.17 -0.04 1.64 1.81 2j11A19 LEU 330 HG 0.02 -0.05 -0.24 -0.04 1.64 1.33 2j11A19 LEU 330 HD13 -0.07 0.02 -0.04 -0.04 0.93 0.80 2j11A19 LEU 330 HD23 -0.18 -0.00 -0.04 -0.04 0.89 0.62 2j11A19 GLY 331 H 0.05 0.23 0.03 -0.55 8.43 8.19 2j11A19 GLY 331 HA2 0.05 0.04 0.34 -0.51 4.01 3.93 2j11A19 GLY 331 HA3 0.08 0.16 0.69 -0.51 4.01 4.43 2j11A19 ILE 332 H 0.19 0.34 0.07 -0.55 8.25 8.29 2j11A19 ILE 332 HA 0.13 0.11 0.62 -0.75 4.18 4.30 2j11A19 ILE 332 HB 0.42 0.04 0.08 -0.04 1.89 2.39 2j11A19 ILE 332 HG12 0.42 -0.01 -0.07 -0.04 1.49 1.80 2j11A19 ILE 332 HG13 0.16 -0.01 -0.22 -0.04 1.21 1.10 2j11A19 ILE 332 HG23 0.31 -0.04 0.00 -0.04 0.93 1.16 2j11A19 ILE 332 HD13 0.31 0.01 -0.01 -0.04 0.88 1.16 2j11A19 ARG 333 H 0.10 0.15 0.10 -0.55 8.46 8.26 2j11A19 ARG 333 HA 0.03 0.25 0.85 -0.75 4.34 4.73 2j11A19 ARG 333 HB2 0.04 -0.01 0.14 -0.04 1.90 2.03 2j11A19 ARG 333 HB3 0.03 0.01 0.22 -0.04 1.80 2.01 2j11A19 ARG 333 HG2 0.04 0.04 -0.33 -0.04 1.67 1.37 2j11A19 ARG 333 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 2j11A19 ARG 333 HD2 0.01 -0.03 0.02 -0.04 3.22 3.19 2j11A19 ARG 333 HD3 0.02 0.06 -0.04 -0.04 3.22 3.22 2j11A19 GLY 334 H 0.09 0.23 -0.29 -0.55 8.43 7.92 2j11A19 GLY 334 HA2 0.05 -0.02 0.30 -0.51 4.01 3.83 2j11A19 GLY 334 HA3 0.02 0.19 0.72 -0.51 4.01 4.44 2j11A19 ARG 335 H 0.00 0.24 0.15 -0.55 8.46 8.30 2j11A19 ARG 335 HA -0.01 0.18 0.54 -0.75 4.34 4.30 2j11A19 ARG 335 HB2 -0.01 0.08 0.05 -0.04 1.90 1.97 2j11A19 ARG 335 HB3 -0.03 0.07 0.09 -0.04 1.80 1.89 2j11A19 ARG 335 HG2 -0.01 0.03 0.11 -0.04 1.67 1.77 2j11A19 ARG 335 HG3 -0.01 -0.14 0.08 -0.04 1.67 1.57 2j11A19 ARG 335 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 2j11A19 ARG 335 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 2j11A19 GLU 336 H -0.00 0.06 -0.00 -0.55 8.60 8.11 2j11A19 GLU 336 HA -0.03 0.20 0.52 -0.75 4.29 4.23 2j11A19 GLU 336 HB2 -0.02 -0.07 0.15 -0.04 2.09 2.11 2j11A19 GLU 336 HB3 -0.04 0.09 -0.01 -0.04 1.99 1.99 2j11A19 GLU 336 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 2j11A19 GLU 336 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 2j11A19 ARG 337 H -0.04 0.06 -0.08 -0.55 8.46 7.85 2j11A19 ARG 337 HA -0.35 0.12 0.38 -0.75 4.34 3.73 2j11A19 ARG 337 HB2 0.03 0.07 -0.00 -0.04 1.90 1.96 2j11A19 ARG 337 HB3 0.00 0.05 0.08 -0.04 1.80 1.90 2j11A19 ARG 337 HG2 0.05 -0.19 0.01 -0.04 1.67 1.50 2j11A19 ARG 337 HG3 0.15 0.11 -0.04 -0.04 1.67 1.85 2j11A19 ARG 337 HD2 0.14 -0.12 -0.09 -0.04 3.22 3.11 2j11A19 ARG 337 HD3 0.24 0.07 -0.04 -0.04 3.22 3.45 2j11A19 PHE 338 H 0.06 0.23 -0.41 -0.55 8.34 7.67 2j11A19 PHE 338 HA 0.02 0.04 0.40 -0.75 4.62 4.32 2j11A19 PHE 338 HB2 0.05 -0.00 0.13 -0.04 3.15 3.29 2j11A19 PHE 338 HB3 -0.02 0.06 0.12 -0.04 3.06 3.18 2j11A19 PHE 338 HD2 0.05 -0.01 -0.16 -0.04 7.28 7.12 2j11A19 PHE 338 HE2 0.04 0.03 0.01 -0.04 7.38 7.43 2j11A19 PHE 338 HZ 0.04 0.03 0.01 -0.04 7.32 7.36 2j11A19 GLU 339 H 0.02 0.26 -0.47 -0.55 8.60 7.86 2j11A19 GLU 339 HA 0.08 0.03 0.43 -0.75 4.29 4.08 2j11A19 GLU 339 HB2 -0.03 0.16 0.29 -0.04 2.09 2.47 2j11A19 GLU 339 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 2j11A19 GLU 339 HG2 0.11 -0.01 0.12 -0.04 2.34 2.52 2j11A19 GLU 339 HG3 0.02 -0.05 0.07 -0.04 2.34 2.35 2j11A19 MET 340 H -0.32 0.39 -0.26 -0.55 8.47 7.73 2j11A19 MET 340 HA -0.12 0.06 0.46 -0.75 4.52 4.16 2j11A19 MET 340 HB2 -0.33 0.06 0.17 -0.04 2.15 2.01 2j11A19 MET 340 HB3 -0.46 0.03 0.09 -0.04 2.03 1.65 2j11A19 MET 340 HG2 -0.05 0.01 -0.01 -0.04 2.63 2.54 2j11A19 MET 340 HG3 -0.06 -0.02 0.05 -0.04 2.56 2.49 2j11A19 MET 340 HE3 -0.10 -0.01 -0.03 -0.04 2.10 1.92 2j11A19 PHE 341 H -0.89 0.47 -0.01 -0.55 8.34 7.36 2j11A19 PHE 341 HA -0.09 0.03 0.40 -0.75 4.62 4.21 2j11A19 PHE 341 HB2 -0.32 0.09 0.06 -0.04 3.15 2.94 2j11A19 PHE 341 HB3 -0.14 -0.00 0.09 -0.04 3.06 2.96 2j11A19 PHE 341 HD2 -0.09 -0.03 -0.03 -0.04 7.28 7.08 2j11A19 PHE 341 HE2 0.00 -0.07 -0.10 -0.04 7.38 7.18 2j11A19 PHE 341 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.21 2j11A19 ARG 342 H -0.20 0.39 -0.49 -0.55 8.46 7.61 2j11A19 ARG 342 HA -0.12 0.05 0.52 -0.75 4.34 4.03 2j11A19 ARG 342 HB2 -0.20 0.24 0.18 -0.04 1.90 2.08 2j11A19 ARG 342 HB3 -0.02 0.04 0.08 -0.04 1.80 1.87 2j11A19 ARG 342 HG2 -0.05 -0.03 0.08 -0.04 1.67 1.64 2j11A19 ARG 342 HG3 0.19 -0.01 0.02 -0.04 1.67 1.82 2j11A19 ARG 342 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.11 2j11A19 ARG 342 HD3 0.09 -0.01 0.00 -0.04 3.22 3.26 2j11A19 GLU 343 H -0.05 0.59 0.02 -0.55 8.60 8.61 2j11A19 GLU 343 HA -0.01 0.04 0.52 -0.75 4.29 4.09 2j11A19 GLU 343 HB2 -0.02 0.03 0.17 -0.04 2.09 2.23 2j11A19 GLU 343 HB3 -0.02 0.08 0.18 -0.04 1.99 2.18 2j11A19 GLU 343 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.21 2j11A19 GLU 343 HG3 -0.00 -0.03 0.11 -0.04 2.34 2.37 2j11A19 LEU 344 H -0.00 0.55 -0.21 -0.55 8.37 8.16 2j11A19 LEU 344 HA 0.01 0.05 0.51 -0.75 4.35 4.17 2j11A19 LEU 344 HB2 0.06 0.22 0.13 -0.04 1.64 2.00 2j11A19 LEU 344 HB3 0.05 0.02 -0.04 -0.04 1.64 1.62 2j11A19 LEU 344 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 2j11A19 LEU 344 HD13 0.07 -0.00 -0.07 -0.04 0.93 0.88 2j11A19 LEU 344 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 2j11A19 ASN 345 H 0.00 0.43 -0.25 -0.55 8.53 8.17 2j11A19 ASN 345 HA 0.01 0.04 0.49 -0.75 4.76 4.54 2j11A19 ASN 345 HB2 -0.01 0.14 0.21 -0.04 2.88 3.18 2j11A19 ASN 345 HB3 -0.01 0.08 0.17 -0.04 2.79 2.99 2j11A19 ASN 345 HD21 -0.01 0.01 0.04 -0.04 7.03 7.02 2j11A19 ASN 345 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 2j11A19 GLU 346 H -0.00 0.40 -0.21 -0.55 8.60 8.25 2j11A19 GLU 346 HA 0.01 0.06 0.47 -0.75 4.29 4.08 2j11A19 GLU 346 HB2 0.00 0.10 0.19 -0.04 2.09 2.34 2j11A19 GLU 346 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.93 2j11A19 GLU 346 HG2 0.01 -0.03 0.05 -0.04 2.34 2.34 2j11A19 GLU 346 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2j11A19 ALA 347 H 0.00 0.40 -0.24 -0.55 8.40 8.02 2j11A19 ALA 347 HA 0.00 0.03 0.44 -0.75 4.34 4.07 2j11A19 ALA 347 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2j11A19 LEU 348 H 0.01 0.38 -0.36 -0.55 8.37 7.85 2j11A19 LEU 348 HA 0.01 0.03 0.47 -0.75 4.35 4.10 2j11A19 LEU 348 HB2 0.01 0.15 0.22 -0.04 1.64 1.97 2j11A19 LEU 348 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 2j11A19 LEU 348 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 2j11A19 LEU 348 HD13 0.00 -0.01 0.03 -0.04 0.93 0.90 2j11A19 LEU 348 HD23 0.01 -0.05 0.02 -0.04 0.89 0.83 2j11A19 GLU 349 H 0.01 0.44 -0.16 -0.55 8.60 8.34 2j11A19 GLU 349 HA 0.01 0.04 0.41 -0.75 4.29 4.00 2j11A19 GLU 349 HB2 0.01 0.13 0.14 -0.04 2.09 2.32 2j11A19 GLU 349 HB3 0.01 -0.03 0.08 -0.04 1.99 2.00 2j11A19 GLU 349 HG2 0.01 0.24 0.17 -0.04 2.34 2.71 2j11A19 GLU 349 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 2j11A19 LEU 350 H 0.00 0.30 -0.51 -0.55 8.37 7.61 2j11A19 LEU 350 HA 0.00 0.06 0.49 -0.75 4.35 4.16 2j11A19 LEU 350 HB2 0.00 0.17 0.21 -0.04 1.64 1.99 2j11A19 LEU 350 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2j11A19 LEU 350 HG 0.00 -0.03 0.04 -0.04 1.64 1.62 2j11A19 LEU 350 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2j11A19 LEU 350 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.84 2j11A19 LYS 351 H 0.00 0.45 -0.02 -0.55 8.42 8.30 2j11A19 LYS 351 HA 0.00 0.02 0.43 -0.75 4.32 4.02 2j11A19 LYS 351 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 2j11A19 LYS 351 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 2j11A19 LYS 351 HG2 0.00 0.03 0.29 -0.04 1.46 1.74 2j11A19 LYS 351 HG3 0.00 0.09 0.01 -0.04 1.46 1.52 2j11A19 LYS 351 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 2j11A19 LYS 351 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2j11A19 LYS 351 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2j11A19 LYS 351 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 2j11A19 ASP 352 H 0.00 0.34 -0.41 -0.55 8.40 7.79 2j11A19 ASP 352 HA 0.00 0.05 0.50 -0.75 4.63 4.43 2j11A19 ASP 352 HB2 0.01 0.05 0.08 -0.04 2.71 2.80 2j11A19 ASP 352 HB3 0.00 0.08 0.05 -0.04 2.70 2.80 2j11A19 ALA 353 H 0.00 0.30 -0.21 -0.55 8.40 7.94 2j11A19 ALA 353 HA 0.00 0.06 0.55 -0.75 4.34 4.20 2j11A19 ALA 353 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2j11A19 GLN 354 H 0.00 0.40 -0.12 -0.55 8.47 8.21 2j11A19 GLN 354 HA 0.00 0.06 0.62 -0.75 4.36 4.29 2j11A19 GLN 354 HB2 0.00 -0.08 0.05 -0.04 2.15 2.07 2j11A19 GLN 354 HB3 0.00 -0.03 0.08 -0.04 2.02 2.02 2j11A19 GLN 354 HG2 0.00 -0.09 -0.06 -0.04 2.40 2.21 2j11A19 GLN 354 HG3 0.00 0.09 0.19 -0.04 2.39 2.63 2j11A19 GLN 354 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 2j11A19 GLN 354 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.57 2j11A19 ALA 355 H 0.00 0.23 -0.26 -0.55 8.40 7.83 2j11A19 ALA 355 HA 0.00 -0.04 0.44 -0.75 4.34 3.99 2j11A19 ALA 355 HB3 0.00 -0.02 0.15 -0.04 1.41 1.49 2j11A19 GLY 356 H 0.00 0.15 0.07 -0.55 8.43 8.10 2j11A19 GLY 356 HA2 0.00 0.10 0.16 -0.51 4.01 3.77 2j11A19 GLY 356 HA3 0.00 0.16 0.28 -0.51 4.01 3.94