============================================================================= 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 -15.049 6.184 6.297 -99.200 -91.000 PHE 13 1.000 -11.480 -4.989 -4.659 -99.200 -91.000 PHE 16 1.000 -6.044 -0.098 -3.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j11A20 GLU 326 HA -0.23 -0.06 0.19 -0.75 4.29 3.43 2j11A20 GLU 326 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.05 2j11A20 GLU 326 HB3 -0.05 -0.01 0.15 -0.04 1.99 2.04 2j11A20 GLU 326 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.19 2j11A20 GLU 326 HG3 -0.10 -0.01 -0.04 -0.04 2.34 2.16 2j11A20 SER 327 H -0.36 0.19 0.12 -0.55 8.46 7.87 2j11A20 SER 327 HA -0.19 0.16 0.83 -0.75 4.49 4.54 2j11A20 SER 327 HB2 -0.09 0.09 -0.16 -0.04 3.95 3.74 2j11A20 SER 327 HB3 -0.12 -0.03 -0.00 -0.04 3.93 3.73 2j11A20 PHE 328 H 0.05 0.22 0.08 -0.55 8.34 8.14 2j11A20 PHE 328 HA -0.01 0.17 0.98 -0.75 4.62 5.01 2j11A20 PHE 328 HB2 -0.03 -0.01 0.12 -0.04 3.15 3.20 2j11A20 PHE 328 HB3 -0.02 0.03 -0.01 -0.04 3.06 3.01 2j11A20 PHE 328 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.19 2j11A20 PHE 328 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 2j11A20 PHE 328 HZ -0.01 0.01 -0.08 -0.04 7.32 7.19 2j11A20 GLY 329 H 0.06 0.20 0.09 -0.55 8.43 8.23 2j11A20 GLY 329 HA2 0.04 0.03 0.27 -0.51 4.01 3.84 2j11A20 GLY 329 HA3 0.06 0.15 0.83 -0.51 4.01 4.54 2j11A20 LEU 330 H 0.07 0.24 0.18 -0.55 8.37 8.31 2j11A20 LEU 330 HA 0.04 0.17 0.84 -0.75 4.35 4.65 2j11A20 LEU 330 HB2 0.00 -0.01 -0.03 -0.04 1.64 1.56 2j11A20 LEU 330 HB3 -0.00 0.07 -0.21 -0.04 1.64 1.47 2j11A20 LEU 330 HG 0.06 -0.05 -0.02 -0.04 1.64 1.59 2j11A20 LEU 330 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.64 2j11A20 LEU 330 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 2j11A20 GLY 331 H 0.05 0.21 0.08 -0.55 8.43 8.22 2j11A20 GLY 331 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 2j11A20 GLY 331 HA3 0.10 0.18 0.94 -0.51 4.01 4.72 2j11A20 ILE 332 H 0.18 0.25 0.12 -0.55 8.25 8.25 2j11A20 ILE 332 HA 0.11 0.18 0.86 -0.75 4.18 4.57 2j11A20 ILE 332 HB 0.33 0.03 0.10 -0.04 1.89 2.31 2j11A20 ILE 332 HG12 0.34 0.01 -0.09 -0.04 1.49 1.71 2j11A20 ILE 332 HG13 0.14 0.05 -0.25 -0.04 1.21 1.11 2j11A20 ILE 332 HG23 0.21 -0.04 0.02 -0.04 0.93 1.08 2j11A20 ILE 332 HD13 0.27 0.01 -0.15 -0.04 0.88 0.97 2j11A20 ARG 333 H 0.07 0.20 0.11 -0.55 8.46 8.29 2j11A20 ARG 333 HA 0.02 0.23 0.72 -0.75 4.34 4.56 2j11A20 ARG 333 HB2 0.03 0.04 0.07 -0.04 1.90 2.00 2j11A20 ARG 333 HB3 0.03 -0.00 0.17 -0.04 1.80 1.95 2j11A20 ARG 333 HG2 0.01 -0.01 0.11 -0.04 1.67 1.75 2j11A20 ARG 333 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 2j11A20 ARG 333 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 2j11A20 ARG 333 HD3 0.01 0.02 0.04 -0.04 3.22 3.26 2j11A20 GLY 334 H 0.09 0.18 -0.58 -0.55 8.43 7.58 2j11A20 GLY 334 HA2 0.05 -0.02 0.30 -0.51 4.01 3.82 2j11A20 GLY 334 HA3 0.03 0.23 0.93 -0.51 4.01 4.69 2j11A20 ARG 335 H 0.01 0.27 0.13 -0.55 8.46 8.31 2j11A20 ARG 335 HA 0.01 0.16 0.44 -0.75 4.34 4.19 2j11A20 ARG 335 HB2 -0.00 0.08 0.05 -0.04 1.90 1.98 2j11A20 ARG 335 HB3 -0.02 0.07 0.10 -0.04 1.80 1.91 2j11A20 ARG 335 HG2 -0.00 -0.09 0.15 -0.04 1.67 1.69 2j11A20 ARG 335 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.58 2j11A20 ARG 335 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 2j11A20 ARG 335 HD3 -0.01 0.03 0.03 -0.04 3.22 3.24 2j11A20 GLU 336 H 0.00 0.06 -0.09 -0.55 8.60 8.03 2j11A20 GLU 336 HA -0.02 0.19 0.51 -0.75 4.29 4.21 2j11A20 GLU 336 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 2j11A20 GLU 336 HB3 -0.04 0.09 0.01 -0.04 1.99 2.01 2j11A20 GLU 336 HG2 -0.01 0.09 0.02 -0.04 2.34 2.39 2j11A20 GLU 336 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 2j11A20 ARG 337 H -0.02 0.02 -0.17 -0.55 8.46 7.74 2j11A20 ARG 337 HA -0.31 0.12 0.41 -0.75 4.34 3.80 2j11A20 ARG 337 HB2 0.04 -0.08 0.12 -0.04 1.90 1.93 2j11A20 ARG 337 HB3 0.13 0.06 -0.04 -0.04 1.80 1.92 2j11A20 ARG 337 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 2j11A20 ARG 337 HG3 0.01 0.00 0.02 -0.04 1.67 1.67 2j11A20 ARG 337 HD2 0.23 -0.03 -0.01 -0.04 3.22 3.37 2j11A20 ARG 337 HD3 0.21 0.05 -0.01 -0.04 3.22 3.44 2j11A20 PHE 338 H 0.13 0.49 -0.12 -0.55 8.34 8.29 2j11A20 PHE 338 HA 0.16 0.03 0.39 -0.75 4.62 4.45 2j11A20 PHE 338 HB2 0.08 -0.04 0.12 -0.04 3.15 3.27 2j11A20 PHE 338 HB3 0.01 0.08 0.09 -0.04 3.06 3.20 2j11A20 PHE 338 HD2 0.06 -0.01 -0.19 -0.04 7.28 7.10 2j11A20 PHE 338 HE2 0.04 0.03 0.01 -0.04 7.38 7.42 2j11A20 PHE 338 HZ 0.04 0.03 0.01 -0.04 7.32 7.36 2j11A20 GLU 339 H 0.05 0.19 -0.63 -0.55 8.60 7.66 2j11A20 GLU 339 HA 0.12 0.03 0.43 -0.75 4.29 4.11 2j11A20 GLU 339 HB2 -0.01 0.08 0.30 -0.04 2.09 2.42 2j11A20 GLU 339 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 2j11A20 GLU 339 HG2 0.05 -0.06 0.07 -0.04 2.34 2.37 2j11A20 GLU 339 HG3 0.10 0.04 0.13 -0.04 2.34 2.56 2j11A20 MET 340 H -0.30 0.43 -0.24 -0.55 8.47 7.82 2j11A20 MET 340 HA -0.14 0.05 0.48 -0.75 4.52 4.17 2j11A20 MET 340 HB2 -0.35 0.10 0.21 -0.04 2.15 2.07 2j11A20 MET 340 HB3 -0.66 0.01 0.13 -0.04 2.03 1.47 2j11A20 MET 340 HG2 -0.09 -0.02 -0.03 -0.04 2.63 2.45 2j11A20 MET 340 HG3 -0.10 -0.01 0.06 -0.04 2.56 2.47 2j11A20 MET 340 HE3 -0.13 -0.01 0.01 -0.04 2.10 1.94 2j11A20 PHE 341 H -0.90 0.46 0.01 -0.55 8.34 7.36 2j11A20 PHE 341 HA -0.09 0.02 0.40 -0.75 4.62 4.20 2j11A20 PHE 341 HB2 -0.33 0.09 0.06 -0.04 3.15 2.93 2j11A20 PHE 341 HB3 -0.15 0.00 0.10 -0.04 3.06 2.96 2j11A20 PHE 341 HD2 -0.10 -0.03 -0.04 -0.04 7.28 7.08 2j11A20 PHE 341 HE2 -0.00 -0.06 -0.09 -0.04 7.38 7.18 2j11A20 PHE 341 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 2j11A20 ARG 342 H -0.17 0.33 -0.62 -0.55 8.46 7.45 2j11A20 ARG 342 HA -0.12 0.05 0.51 -0.75 4.34 4.03 2j11A20 ARG 342 HB2 -0.08 0.25 0.22 -0.04 1.90 2.25 2j11A20 ARG 342 HB3 0.02 0.03 0.05 -0.04 1.80 1.85 2j11A20 ARG 342 HG2 -0.10 -0.02 0.05 -0.04 1.67 1.56 2j11A20 ARG 342 HG3 0.31 -0.02 0.01 -0.04 1.67 1.93 2j11A20 ARG 342 HD2 0.05 0.01 -0.05 -0.04 3.22 3.18 2j11A20 ARG 342 HD3 0.03 -0.04 0.07 -0.04 3.22 3.24 2j11A20 GLU 343 H -0.04 0.54 0.01 -0.55 8.60 8.55 2j11A20 GLU 343 HA -0.00 0.05 0.52 -0.75 4.29 4.09 2j11A20 GLU 343 HB2 -0.03 0.13 0.24 -0.04 2.09 2.39 2j11A20 GLU 343 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 2j11A20 GLU 343 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 2j11A20 GLU 343 HG3 -0.01 0.01 0.06 -0.04 2.34 2.35 2j11A20 LEU 344 H -0.01 0.49 -0.21 -0.55 8.37 8.09 2j11A20 LEU 344 HA 0.01 0.07 0.53 -0.75 4.35 4.20 2j11A20 LEU 344 HB2 0.04 0.13 0.08 -0.04 1.64 1.86 2j11A20 LEU 344 HB3 0.05 0.06 0.04 -0.04 1.64 1.74 2j11A20 LEU 344 HG 0.05 -0.01 -0.02 -0.04 1.64 1.62 2j11A20 LEU 344 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 2j11A20 LEU 344 HD23 0.02 0.00 -0.00 -0.04 0.89 0.86 2j11A20 ASN 345 H 0.00 0.52 -0.14 -0.55 8.53 8.36 2j11A20 ASN 345 HA 0.00 0.04 0.51 -0.75 4.76 4.56 2j11A20 ASN 345 HB2 -0.02 0.14 0.21 -0.04 2.88 3.17 2j11A20 ASN 345 HB3 -0.02 0.05 0.14 -0.04 2.79 2.93 2j11A20 ASN 345 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 2j11A20 ASN 345 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2j11A20 GLU 346 H -0.00 0.44 -0.22 -0.55 8.60 8.27 2j11A20 GLU 346 HA 0.01 0.07 0.53 -0.75 4.29 4.14 2j11A20 GLU 346 HB2 0.01 0.24 0.19 -0.04 2.09 2.48 2j11A20 GLU 346 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2j11A20 GLU 346 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2j11A20 GLU 346 HG3 0.01 -0.01 0.08 -0.04 2.34 2.37 2j11A20 ALA 347 H 0.00 0.38 -0.26 -0.55 8.40 7.97 2j11A20 ALA 347 HA 0.00 0.06 0.53 -0.75 4.34 4.18 2j11A20 ALA 347 HB3 0.00 0.07 0.14 -0.04 1.41 1.59 2j11A20 LEU 348 H 0.00 0.42 -0.25 -0.55 8.37 7.99 2j11A20 LEU 348 HA 0.00 0.05 0.52 -0.75 4.35 4.17 2j11A20 LEU 348 HB2 0.00 0.10 0.19 -0.04 1.64 1.89 2j11A20 LEU 348 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 2j11A20 LEU 348 HG 0.00 0.17 0.11 -0.04 1.64 1.88 2j11A20 LEU 348 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.84 2j11A20 LEU 348 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2j11A20 GLU 349 H 0.00 0.32 -0.36 -0.55 8.60 8.02 2j11A20 GLU 349 HA 0.01 0.06 0.48 -0.75 4.29 4.08 2j11A20 GLU 349 HB2 0.01 0.11 0.19 -0.04 2.09 2.36 2j11A20 GLU 349 HB3 0.01 -0.04 0.03 -0.04 1.99 1.94 2j11A20 GLU 349 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 2j11A20 GLU 349 HG3 0.01 0.11 0.11 -0.04 2.34 2.53 2j11A20 LEU 350 H 0.00 0.29 -0.39 -0.55 8.37 7.73 2j11A20 LEU 350 HA 0.00 0.06 0.45 -0.75 4.35 4.11 2j11A20 LEU 350 HB2 0.00 0.16 0.18 -0.04 1.64 1.95 2j11A20 LEU 350 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2j11A20 LEU 350 HG 0.01 0.01 0.06 -0.04 1.64 1.67 2j11A20 LEU 350 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2j11A20 LEU 350 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2j11A20 LYS 351 H 0.00 0.29 -0.33 -0.55 8.42 7.83 2j11A20 LYS 351 HA 0.00 0.04 0.43 -0.75 4.32 4.03 2j11A20 LYS 351 HB2 0.00 0.19 0.15 -0.04 1.87 2.17 2j11A20 LYS 351 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.71 2j11A20 LYS 351 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2j11A20 LYS 351 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2j11A20 LYS 351 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2j11A20 LYS 351 HD3 0.00 0.15 0.15 -0.04 1.68 1.95 2j11A20 LYS 351 HE2 0.00 -0.04 0.00 -0.04 2.99 2.92 2j11A20 LYS 351 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2j11A20 ASP 352 H 0.00 0.27 -0.43 -0.55 8.40 7.70 2j11A20 ASP 352 HA 0.00 0.00 0.40 -0.75 4.63 4.28 2j11A20 ASP 352 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 2j11A20 ASP 352 HB3 0.01 0.17 0.09 -0.04 2.70 2.93 2j11A20 ALA 353 H 0.00 0.24 -0.32 -0.55 8.40 7.77 2j11A20 ALA 353 HA 0.00 0.06 0.44 -0.75 4.34 4.09 2j11A20 ALA 353 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2j11A20 GLN 354 H 0.00 0.22 -0.23 -0.55 8.47 7.92 2j11A20 GLN 354 HA 0.00 0.04 0.52 -0.75 4.36 4.17 2j11A20 GLN 354 HB2 0.00 0.06 0.13 -0.04 2.15 2.30 2j11A20 GLN 354 HB3 0.00 -0.07 0.04 -0.04 2.02 1.95 2j11A20 GLN 354 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 2j11A20 GLN 354 HG3 0.00 0.09 0.05 -0.04 2.39 2.49 2j11A20 GLN 354 HE21 0.00 0.09 -0.11 -0.04 6.97 6.92 2j11A20 GLN 354 HE22 0.00 -0.06 -0.04 -0.04 7.69 7.55 2j11A20 ALA 355 H 0.00 0.24 -0.28 -0.55 8.40 7.82 2j11A20 ALA 355 HA 0.00 0.04 0.58 -0.75 4.34 4.21 2j11A20 ALA 355 HB3 0.00 -0.04 0.10 -0.04 1.41 1.43 2j11A20 GLY 356 H 0.00 0.01 0.05 -0.55 8.43 7.95 2j11A20 GLY 356 HA2 0.00 0.24 0.43 -0.51 4.01 4.17 2j11A20 GLY 356 HA3 0.00 -0.02 0.20 -0.51 4.01 3.68