============================================================================= 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 -16.139 5.590 5.290 -99.200 -91.000 PHE 13 1.000 -11.461 -4.861 -4.659 -99.200 -91.000 PHE 16 1.000 -5.457 -0.382 -3.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j11A16 GLU 326 HA -0.18 -0.11 0.23 -0.75 4.29 3.47 2j11A16 GLU 326 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 2j11A16 GLU 326 HB3 0.12 -0.02 -0.02 -0.04 1.99 2.03 2j11A16 GLU 326 HG2 -0.11 -0.01 -0.06 -0.04 2.34 2.12 2j11A16 GLU 326 HG3 -0.45 0.03 0.01 -0.04 2.34 1.88 2j11A16 SER 327 H -0.35 0.06 0.10 -0.55 8.46 7.73 2j11A16 SER 327 HA -0.17 0.18 0.78 -0.75 4.49 4.53 2j11A16 SER 327 HB2 -0.17 -0.03 0.06 -0.04 3.95 3.77 2j11A16 SER 327 HB3 -0.09 -0.00 0.04 -0.04 3.93 3.83 2j11A16 PHE 328 H 0.06 0.24 0.20 -0.55 8.34 8.28 2j11A16 PHE 328 HA 0.00 0.14 0.72 -0.75 4.62 4.72 2j11A16 PHE 328 HB2 -0.01 -0.02 -0.09 -0.04 3.15 2.99 2j11A16 PHE 328 HB3 -0.01 -0.01 0.00 -0.04 3.06 3.00 2j11A16 PHE 328 HD2 -0.01 -0.04 -0.08 -0.04 7.28 7.11 2j11A16 PHE 328 HE2 -0.01 0.07 -0.07 -0.04 7.38 7.32 2j11A16 PHE 328 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 2j11A16 GLY 329 H 0.14 0.18 0.10 -0.55 8.43 8.31 2j11A16 GLY 329 HA2 0.07 0.03 0.30 -0.51 4.01 3.91 2j11A16 GLY 329 HA3 0.09 0.15 0.83 -0.51 4.01 4.57 2j11A16 LEU 330 H 0.09 0.24 0.12 -0.55 8.37 8.28 2j11A16 LEU 330 HA 0.04 0.13 0.74 -0.75 4.35 4.51 2j11A16 LEU 330 HB2 0.00 0.06 0.00 -0.04 1.64 1.66 2j11A16 LEU 330 HB3 0.05 -0.01 0.17 -0.04 1.64 1.81 2j11A16 LEU 330 HG 0.01 -0.05 -0.27 -0.04 1.64 1.29 2j11A16 LEU 330 HD13 -0.10 0.02 -0.05 -0.04 0.93 0.76 2j11A16 LEU 330 HD23 -0.19 0.00 -0.04 -0.04 0.89 0.62 2j11A16 GLY 331 H 0.05 0.24 0.08 -0.55 8.43 8.26 2j11A16 GLY 331 HA2 0.06 0.04 0.33 -0.51 4.01 3.93 2j11A16 GLY 331 HA3 0.11 0.15 0.71 -0.51 4.01 4.47 2j11A16 ILE 332 H 0.25 0.32 0.07 -0.55 8.25 8.33 2j11A16 ILE 332 HA 0.14 0.15 0.74 -0.75 4.18 4.45 2j11A16 ILE 332 HB 0.47 -0.01 0.04 -0.04 1.89 2.35 2j11A16 ILE 332 HG12 0.21 0.05 -0.22 -0.04 1.49 1.48 2j11A16 ILE 332 HG13 0.37 0.01 -0.08 -0.04 1.21 1.46 2j11A16 ILE 332 HG23 0.33 -0.02 -0.18 -0.04 0.93 1.02 2j11A16 ILE 332 HD13 0.00 0.02 -0.21 -0.04 0.88 0.66 2j11A16 ARG 333 H 0.11 0.20 0.07 -0.55 8.46 8.29 2j11A16 ARG 333 HA 0.05 0.19 0.86 -0.75 4.34 4.69 2j11A16 ARG 333 HB2 0.05 0.02 0.19 -0.04 1.90 2.11 2j11A16 ARG 333 HB3 0.04 -0.00 0.16 -0.04 1.80 1.96 2j11A16 ARG 333 HG2 0.04 0.04 -0.20 -0.04 1.67 1.50 2j11A16 ARG 333 HG3 0.03 0.03 -0.02 -0.04 1.67 1.68 2j11A16 ARG 333 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 2j11A16 ARG 333 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2j11A16 GLY 334 H 0.07 0.34 -0.17 -0.55 8.43 8.13 2j11A16 GLY 334 HA2 0.05 0.07 0.44 -0.51 4.01 4.06 2j11A16 GLY 334 HA3 0.03 0.07 0.42 -0.51 4.01 4.02 2j11A16 ARG 335 H 0.01 0.24 0.15 -0.55 8.46 8.31 2j11A16 ARG 335 HA 0.01 0.15 0.44 -0.75 4.34 4.18 2j11A16 ARG 335 HB2 -0.01 0.04 0.17 -0.04 1.90 2.06 2j11A16 ARG 335 HB3 -0.00 0.01 0.09 -0.04 1.80 1.85 2j11A16 ARG 335 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.63 2j11A16 ARG 335 HG3 -0.02 0.02 0.08 -0.04 1.67 1.71 2j11A16 ARG 335 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 2j11A16 ARG 335 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 2j11A16 GLU 336 H 0.00 0.09 -0.04 -0.55 8.60 8.11 2j11A16 GLU 336 HA -0.02 0.17 0.47 -0.75 4.29 4.15 2j11A16 GLU 336 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 2j11A16 GLU 336 HB3 -0.04 0.08 -0.03 -0.04 1.99 1.95 2j11A16 GLU 336 HG2 -0.02 0.06 0.02 -0.04 2.34 2.37 2j11A16 GLU 336 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 2j11A16 ARG 337 H -0.02 0.00 -0.26 -0.55 8.46 7.62 2j11A16 ARG 337 HA -0.31 0.11 0.39 -0.75 4.34 3.77 2j11A16 ARG 337 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 2j11A16 ARG 337 HB3 0.09 0.03 -0.06 -0.04 1.80 1.82 2j11A16 ARG 337 HG2 0.16 0.05 -0.04 -0.04 1.67 1.80 2j11A16 ARG 337 HG3 0.13 0.01 -0.05 -0.04 1.67 1.72 2j11A16 ARG 337 HD2 0.09 0.06 -0.01 -0.04 3.22 3.32 2j11A16 ARG 337 HD3 -0.14 -0.01 0.02 -0.04 3.22 3.05 2j11A16 PHE 338 H 0.12 0.67 -0.10 -0.55 8.34 8.47 2j11A16 PHE 338 HA 0.12 0.02 0.39 -0.75 4.62 4.40 2j11A16 PHE 338 HB2 0.07 -0.04 0.08 -0.04 3.15 3.22 2j11A16 PHE 338 HB3 0.00 0.09 0.11 -0.04 3.06 3.22 2j11A16 PHE 338 HD2 0.05 -0.01 -0.18 -0.04 7.28 7.11 2j11A16 PHE 338 HE2 0.04 0.05 0.02 -0.04 7.38 7.46 2j11A16 PHE 338 HZ 0.04 0.02 0.02 -0.04 7.32 7.36 2j11A16 GLU 339 H 0.07 0.31 -0.47 -0.55 8.60 7.98 2j11A16 GLU 339 HA 0.12 0.02 0.43 -0.75 4.29 4.10 2j11A16 GLU 339 HB2 -0.01 0.06 0.28 -0.04 2.09 2.39 2j11A16 GLU 339 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 2j11A16 GLU 339 HG2 0.07 -0.05 0.07 -0.04 2.34 2.39 2j11A16 GLU 339 HG3 0.10 0.07 0.13 -0.04 2.34 2.60 2j11A16 MET 340 H -0.28 0.42 -0.35 -0.55 8.47 7.71 2j11A16 MET 340 HA -0.14 0.04 0.48 -0.75 4.52 4.15 2j11A16 MET 340 HB2 -0.26 0.04 0.14 -0.04 2.15 2.03 2j11A16 MET 340 HB3 -0.79 0.14 0.24 -0.04 2.03 1.58 2j11A16 MET 340 HG2 -0.13 -0.01 -0.19 -0.04 2.63 2.26 2j11A16 MET 340 HG3 -0.10 -0.02 0.01 -0.04 2.56 2.41 2j11A16 MET 340 HE3 -0.27 -0.01 0.02 -0.04 2.10 1.81 2j11A16 PHE 341 H -0.89 0.47 0.04 -0.55 8.34 7.41 2j11A16 PHE 341 HA -0.09 0.03 0.39 -0.75 4.62 4.21 2j11A16 PHE 341 HB2 -0.30 0.07 0.07 -0.04 3.15 2.95 2j11A16 PHE 341 HB3 -0.14 -0.00 0.09 -0.04 3.06 2.97 2j11A16 PHE 341 HD2 -0.08 -0.03 -0.04 -0.04 7.28 7.08 2j11A16 PHE 341 HE2 -0.01 -0.05 -0.09 -0.04 7.38 7.19 2j11A16 PHE 341 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.22 2j11A16 ARG 342 H -0.19 0.40 -0.50 -0.55 8.46 7.62 2j11A16 ARG 342 HA -0.12 0.07 0.58 -0.75 4.34 4.12 2j11A16 ARG 342 HB2 -0.33 0.23 0.14 -0.04 1.90 1.90 2j11A16 ARG 342 HB3 -0.00 0.03 0.11 -0.04 1.80 1.90 2j11A16 ARG 342 HG2 -0.03 -0.02 0.09 -0.04 1.67 1.67 2j11A16 ARG 342 HG3 0.22 -0.01 0.01 -0.04 1.67 1.85 2j11A16 ARG 342 HD2 0.14 -0.01 -0.02 -0.04 3.22 3.28 2j11A16 ARG 342 HD3 0.05 0.03 -0.17 -0.04 3.22 3.09 2j11A16 GLU 343 H -0.05 0.74 0.06 -0.55 8.60 8.80 2j11A16 GLU 343 HA -0.00 0.01 0.50 -0.75 4.29 4.04 2j11A16 GLU 343 HB2 -0.02 0.11 0.22 -0.04 2.09 2.36 2j11A16 GLU 343 HB3 -0.03 0.04 0.15 -0.04 1.99 2.10 2j11A16 GLU 343 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 2j11A16 GLU 343 HG3 -0.00 -0.07 0.14 -0.04 2.34 2.36 2j11A16 LEU 344 H -0.02 0.61 -0.26 -0.55 8.37 8.15 2j11A16 LEU 344 HA 0.00 0.03 0.47 -0.75 4.35 4.10 2j11A16 LEU 344 HB2 0.05 0.13 0.15 -0.04 1.64 1.93 2j11A16 LEU 344 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 2j11A16 LEU 344 HG 0.02 -0.03 0.01 -0.04 1.64 1.60 2j11A16 LEU 344 HD13 -0.02 -0.06 -0.05 -0.04 0.93 0.77 2j11A16 LEU 344 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 2j11A16 ASN 345 H 0.00 0.43 -0.20 -0.55 8.53 8.21 2j11A16 ASN 345 HA 0.01 0.03 0.41 -0.75 4.76 4.45 2j11A16 ASN 345 HB2 -0.01 0.16 0.27 -0.04 2.88 3.26 2j11A16 ASN 345 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 2j11A16 ASN 345 HD21 -0.03 0.01 0.07 -0.04 7.03 7.03 2j11A16 ASN 345 HD22 -0.02 -0.06 0.04 -0.04 7.74 7.66 2j11A16 GLU 346 H 0.00 0.41 -0.28 -0.55 8.60 8.18 2j11A16 GLU 346 HA 0.01 0.06 0.48 -0.75 4.29 4.08 2j11A16 GLU 346 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 2j11A16 GLU 346 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 2j11A16 GLU 346 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.20 2j11A16 GLU 346 HG3 0.01 -0.02 0.06 -0.04 2.34 2.36 2j11A16 ALA 347 H 0.00 0.54 -0.08 -0.55 8.40 8.32 2j11A16 ALA 347 HA 0.00 0.03 0.48 -0.75 4.34 4.10 2j11A16 ALA 347 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 2j11A16 LEU 348 H 0.01 0.50 -0.34 -0.55 8.37 7.99 2j11A16 LEU 348 HA 0.00 0.02 0.52 -0.75 4.35 4.14 2j11A16 LEU 348 HB2 0.01 0.16 0.20 -0.04 1.64 1.96 2j11A16 LEU 348 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 2j11A16 LEU 348 HG 0.00 -0.05 0.03 -0.04 1.64 1.59 2j11A16 LEU 348 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 2j11A16 LEU 348 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2j11A16 GLU 349 H 0.01 0.39 -0.29 -0.55 8.60 8.17 2j11A16 GLU 349 HA 0.01 0.05 0.48 -0.75 4.29 4.07 2j11A16 GLU 349 HB2 0.01 0.18 0.23 -0.04 2.09 2.46 2j11A16 GLU 349 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 2j11A16 GLU 349 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 2j11A16 GLU 349 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 2j11A16 LEU 350 H 0.00 0.30 -0.34 -0.55 8.37 7.79 2j11A16 LEU 350 HA 0.00 0.05 0.44 -0.75 4.35 4.10 2j11A16 LEU 350 HB2 0.00 0.09 0.17 -0.04 1.64 1.86 2j11A16 LEU 350 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 2j11A16 LEU 350 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 2j11A16 LEU 350 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2j11A16 LEU 350 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 2j11A16 LYS 351 H 0.00 0.32 -0.24 -0.55 8.42 7.95 2j11A16 LYS 351 HA 0.00 0.02 0.39 -0.75 4.32 3.98 2j11A16 LYS 351 HB2 0.00 0.18 0.17 -0.04 1.87 2.18 2j11A16 LYS 351 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.73 2j11A16 LYS 351 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 2j11A16 LYS 351 HG3 0.00 -0.01 0.06 -0.04 1.46 1.48 2j11A16 LYS 351 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2j11A16 LYS 351 HD3 0.00 0.07 0.05 -0.04 1.68 1.77 2j11A16 LYS 351 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2j11A16 LYS 351 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2j11A16 ASP 352 H 0.00 0.27 -0.46 -0.55 8.40 7.66 2j11A16 ASP 352 HA 0.00 0.06 0.43 -0.75 4.63 4.37 2j11A16 ASP 352 HB2 0.00 0.03 0.14 -0.04 2.71 2.85 2j11A16 ASP 352 HB3 0.00 0.09 0.05 -0.04 2.70 2.80 2j11A16 ALA 353 H 0.00 0.30 -0.25 -0.55 8.40 7.91 2j11A16 ALA 353 HA 0.00 0.01 0.32 -0.75 4.34 3.91 2j11A16 ALA 353 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2j11A16 GLN 354 H 0.00 0.23 -0.48 -0.55 8.47 7.67 2j11A16 GLN 354 HA 0.00 0.06 0.55 -0.75 4.36 4.22 2j11A16 GLN 354 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 2j11A16 GLN 354 HB3 0.00 -0.06 -0.02 -0.04 2.02 1.90 2j11A16 GLN 354 HG2 0.00 -0.04 0.02 -0.04 2.40 2.33 2j11A16 GLN 354 HG3 0.00 -0.00 -0.05 -0.04 2.39 2.30 2j11A16 GLN 354 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 2j11A16 GLN 354 HE22 0.00 -0.06 -0.07 -0.04 7.69 7.52 2j11A16 ALA 355 H 0.00 0.51 -0.02 -0.55 8.40 8.34 2j11A16 ALA 355 HA 0.00 0.01 0.59 -0.75 4.34 4.18 2j11A16 ALA 355 HB3 0.00 -0.03 0.14 -0.04 1.41 1.48 2j11A16 GLY 356 H 0.00 0.41 0.06 -0.55 8.43 8.36 2j11A16 GLY 356 HA2 0.00 0.24 0.63 -0.51 4.01 4.37 2j11A16 GLY 356 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60