============================================================================= 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. TYR 2 0.840 -9.203 16.402 -5.926 -99.200 -91.000 PHE 3 1.000 -12.957 11.312 -0.118 -99.200 -91.000 PHE 4 1.000 -8.072 18.274 2.413 -99.200 -91.000 PHE 13 1.000 3.800 13.118 0.897 -99.200 -91.000 PHE 16 1.000 0.475 6.196 3.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j10A17 GLU 326 HA -0.31 -0.10 0.19 -0.75 4.29 3.32 2j10A17 GLU 326 HB2 -0.43 -0.04 -0.05 -0.04 2.09 1.52 2j10A17 GLU 326 HB3 -0.11 0.01 0.04 -0.04 1.99 1.89 2j10A17 GLU 326 HG2 -0.16 0.02 0.09 -0.04 2.34 2.24 2j10A17 GLU 326 HG3 -0.07 -0.03 -0.03 -0.04 2.34 2.17 2j10A17 TYR 327 H -0.39 0.13 -0.03 -0.55 8.29 7.44 2j10A17 TYR 327 HA -0.09 0.18 0.78 -0.75 4.56 4.67 2j10A17 TYR 327 HB2 -0.02 -0.03 0.07 -0.04 3.06 3.05 2j10A17 TYR 327 HB3 0.12 -0.04 0.03 -0.04 2.98 3.05 2j10A17 TYR 327 HD2 0.01 -0.04 -0.09 -0.04 7.15 6.99 2j10A17 TYR 327 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.76 2j10A17 PHE 328 H 0.00 0.22 -0.04 -0.55 8.34 7.97 2j10A17 PHE 328 HA -0.21 0.12 0.71 -0.75 4.62 4.48 2j10A17 PHE 328 HB2 -0.05 0.00 0.15 -0.04 3.15 3.21 2j10A17 PHE 328 HB3 -0.10 0.02 0.00 -0.04 3.06 2.94 2j10A17 PHE 328 HD2 -0.08 0.03 -0.03 -0.04 7.28 7.16 2j10A17 PHE 328 HE2 -0.06 0.04 -0.06 -0.04 7.38 7.26 2j10A17 PHE 328 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 2j10A17 PHE 329 H -0.67 0.26 0.18 -0.55 8.34 7.56 2j10A17 PHE 329 HA 0.10 0.15 0.88 -0.75 4.62 5.00 2j10A17 PHE 329 HB2 0.07 -0.01 -0.06 -0.04 3.15 3.11 2j10A17 PHE 329 HB3 0.08 0.03 -0.07 -0.04 3.06 3.05 2j10A17 PHE 329 HD2 0.05 0.00 -0.09 -0.04 7.28 7.20 2j10A17 PHE 329 HE2 0.01 -0.00 0.04 -0.04 7.38 7.39 2j10A17 PHE 329 HZ 0.01 -0.01 0.04 -0.04 7.32 7.31 2j10A17 LEU 330 H 0.19 0.23 0.14 -0.55 8.37 8.38 2j10A17 LEU 330 HA 0.13 0.17 0.91 -0.75 4.35 4.80 2j10A17 LEU 330 HB2 0.05 0.04 -0.03 -0.04 1.64 1.66 2j10A17 LEU 330 HB3 0.03 0.04 -0.17 -0.04 1.64 1.50 2j10A17 LEU 330 HG 0.07 -0.05 -0.00 -0.04 1.64 1.62 2j10A17 LEU 330 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 2j10A17 LEU 330 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 2j10A17 LYS 331 H 0.12 0.16 0.11 -0.55 8.42 8.26 2j10A17 LYS 331 HA 0.13 0.07 0.58 -0.75 4.32 4.35 2j10A17 LYS 331 HB2 0.10 0.01 0.11 -0.04 1.87 2.06 2j10A17 LYS 331 HB3 0.07 -0.00 0.05 -0.04 1.79 1.87 2j10A17 LYS 331 HG2 0.06 0.01 -0.09 -0.04 1.46 1.39 2j10A17 LYS 331 HG3 0.07 0.01 0.01 -0.04 1.46 1.52 2j10A17 LYS 331 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 2j10A17 LYS 331 HD3 0.06 0.01 -0.00 -0.04 1.68 1.70 2j10A17 LYS 331 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 2j10A17 LYS 331 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 2j10A17 ILE 332 H 0.15 0.21 0.22 -0.55 8.25 8.28 2j10A17 ILE 332 HA 0.11 0.19 0.92 -0.75 4.18 4.65 2j10A17 ILE 332 HB 0.26 -0.02 0.08 -0.04 1.89 2.18 2j10A17 ILE 332 HG12 0.23 -0.01 -0.11 -0.04 1.49 1.57 2j10A17 ILE 332 HG13 0.14 0.06 -0.54 -0.04 1.21 0.83 2j10A17 ILE 332 HG23 0.23 -0.02 -0.13 -0.04 0.93 0.97 2j10A17 ILE 332 HD13 0.25 -0.00 0.04 -0.04 0.88 1.13 2j10A17 ARG 333 H 0.08 0.22 0.06 -0.55 8.46 8.26 2j10A17 ARG 333 HA 0.04 0.16 0.72 -0.75 4.34 4.51 2j10A17 ARG 333 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 2j10A17 ARG 333 HB3 0.03 0.04 0.05 -0.04 1.80 1.89 2j10A17 ARG 333 HG2 0.05 0.04 0.10 -0.04 1.67 1.81 2j10A17 ARG 333 HG3 0.05 -0.03 0.18 -0.04 1.67 1.82 2j10A17 ARG 333 HD2 0.03 -0.02 0.10 -0.04 3.22 3.29 2j10A17 ARG 333 HD3 0.03 0.03 0.06 -0.04 3.22 3.28 2j10A17 GLY 334 H 0.06 0.45 -0.18 -0.55 8.43 8.21 2j10A17 GLY 334 HA2 0.05 0.02 0.32 -0.51 4.01 3.88 2j10A17 GLY 334 HA3 0.02 0.08 0.51 -0.51 4.01 4.11 2j10A17 ARG 335 H 0.01 0.23 0.16 -0.55 8.46 8.30 2j10A17 ARG 335 HA -0.01 0.17 0.56 -0.75 4.34 4.30 2j10A17 ARG 335 HB2 -0.02 0.05 0.13 -0.04 1.90 2.01 2j10A17 ARG 335 HB3 -0.00 0.01 0.09 -0.04 1.80 1.85 2j10A17 ARG 335 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 2j10A17 ARG 335 HG3 -0.05 0.04 0.07 -0.04 1.67 1.68 2j10A17 ARG 335 HD2 -0.02 0.03 0.02 -0.04 3.22 3.20 2j10A17 ARG 335 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2j10A17 GLU 336 H 0.00 0.06 -0.01 -0.55 8.60 8.10 2j10A17 GLU 336 HA -0.01 0.19 0.53 -0.75 4.29 4.24 2j10A17 GLU 336 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2j10A17 GLU 336 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 2j10A17 GLU 336 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.18 2j10A17 GLU 336 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 2j10A17 ARG 337 H -0.03 0.04 -0.13 -0.55 8.46 7.79 2j10A17 ARG 337 HA -0.35 0.11 0.35 -0.75 4.34 3.70 2j10A17 ARG 337 HB2 0.02 -0.07 0.04 -0.04 1.90 1.85 2j10A17 ARG 337 HB3 0.02 0.07 -0.10 -0.04 1.80 1.75 2j10A17 ARG 337 HG2 -0.02 0.03 0.03 -0.04 1.67 1.68 2j10A17 ARG 337 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.63 2j10A17 ARG 337 HD2 0.23 0.00 -0.05 -0.04 3.22 3.36 2j10A17 ARG 337 HD3 0.16 0.05 -0.01 -0.04 3.22 3.38 2j10A17 PHE 338 H 0.08 0.29 -0.40 -0.55 8.34 7.76 2j10A17 PHE 338 HA 0.02 0.04 0.40 -0.75 4.62 4.33 2j10A17 PHE 338 HB2 0.05 0.04 0.14 -0.04 3.15 3.33 2j10A17 PHE 338 HB3 -0.02 0.07 0.16 -0.04 3.06 3.24 2j10A17 PHE 338 HD2 0.04 0.03 -0.11 -0.04 7.28 7.20 2j10A17 PHE 338 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 2j10A17 PHE 338 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 2j10A17 GLU 339 H 0.13 0.36 -0.26 -0.55 8.60 8.28 2j10A17 GLU 339 HA 0.06 0.02 0.38 -0.75 4.29 4.00 2j10A17 GLU 339 HB2 0.00 0.13 0.24 -0.04 2.09 2.42 2j10A17 GLU 339 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 2j10A17 GLU 339 HG2 0.18 -0.06 0.09 -0.04 2.34 2.52 2j10A17 GLU 339 HG3 0.09 0.22 0.15 -0.04 2.34 2.77 2j10A17 MET 340 H -0.29 0.37 -0.49 -0.55 8.47 7.51 2j10A17 MET 340 HA -0.12 0.06 0.47 -0.75 4.52 4.17 2j10A17 MET 340 HB2 -0.34 0.06 0.15 -0.04 2.15 1.98 2j10A17 MET 340 HB3 -0.66 0.03 0.14 -0.04 2.03 1.50 2j10A17 MET 340 HG2 -0.06 -0.03 0.01 -0.04 2.63 2.51 2j10A17 MET 340 HG3 -0.10 -0.00 0.02 -0.04 2.56 2.44 2j10A17 MET 340 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 2j10A17 PHE 341 H -0.86 0.53 0.10 -0.55 8.34 7.56 2j10A17 PHE 341 HA -0.07 0.02 0.45 -0.75 4.62 4.27 2j10A17 PHE 341 HB2 -0.19 0.07 0.10 -0.04 3.15 3.09 2j10A17 PHE 341 HB3 -0.07 -0.00 0.11 -0.04 3.06 3.05 2j10A17 PHE 341 HD2 -0.02 -0.03 -0.03 -0.04 7.28 7.15 2j10A17 PHE 341 HE2 0.02 -0.05 -0.07 -0.04 7.38 7.24 2j10A17 PHE 341 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.24 2j10A17 ARG 342 H -0.27 0.64 -0.33 -0.55 8.46 7.94 2j10A17 ARG 342 HA -0.19 0.04 0.49 -0.75 4.34 3.92 2j10A17 ARG 342 HB2 -0.88 0.10 0.04 -0.04 1.90 1.12 2j10A17 ARG 342 HB3 -0.16 0.08 0.07 -0.04 1.80 1.75 2j10A17 ARG 342 HG2 -0.12 -0.03 0.09 -0.04 1.67 1.57 2j10A17 ARG 342 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 2j10A17 ARG 342 HD2 0.05 0.01 -0.05 -0.04 3.22 3.18 2j10A17 ARG 342 HD3 -0.01 -0.02 -0.20 -0.04 3.22 2.94 2j10A17 GLU 343 H -0.08 0.47 -0.21 -0.55 8.60 8.23 2j10A17 GLU 343 HA -0.02 0.05 0.60 -0.75 4.29 4.18 2j10A17 GLU 343 HB2 -0.03 0.26 0.25 -0.04 2.09 2.53 2j10A17 GLU 343 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 2j10A17 GLU 343 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.32 2j10A17 GLU 343 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 2j10A17 LEU 344 H 0.00 0.49 -0.10 -0.55 8.37 8.22 2j10A17 LEU 344 HA 0.02 0.07 0.55 -0.75 4.35 4.23 2j10A17 LEU 344 HB2 0.09 0.04 0.18 -0.04 1.64 1.91 2j10A17 LEU 344 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.64 2j10A17 LEU 344 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 2j10A17 LEU 344 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.79 2j10A17 LEU 344 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2j10A17 ASN 345 H 0.01 0.53 -0.15 -0.55 8.53 8.38 2j10A17 ASN 345 HA 0.02 0.07 0.54 -0.75 4.76 4.64 2j10A17 ASN 345 HB2 0.02 0.20 0.20 -0.04 2.88 3.26 2j10A17 ASN 345 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 2j10A17 ASN 345 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 2j10A17 ASN 345 HD22 0.07 0.01 -0.01 -0.04 7.74 7.77 2j10A17 GLU 346 H -0.00 0.38 -0.21 -0.55 8.60 8.22 2j10A17 GLU 346 HA 0.02 0.08 0.53 -0.75 4.29 4.16 2j10A17 GLU 346 HB2 0.00 0.10 0.21 -0.04 2.09 2.36 2j10A17 GLU 346 HB3 0.01 -0.04 0.04 -0.04 1.99 1.97 2j10A17 GLU 346 HG2 0.01 -0.06 0.05 -0.04 2.34 2.29 2j10A17 GLU 346 HG3 0.01 0.06 0.09 -0.04 2.34 2.45 2j10A17 ALA 347 H 0.01 0.34 -0.32 -0.55 8.40 7.88 2j10A17 ALA 347 HA 0.01 0.07 0.55 -0.75 4.34 4.21 2j10A17 ALA 347 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 2j10A17 LEU 348 H 0.01 0.35 -0.32 -0.55 8.37 7.86 2j10A17 LEU 348 HA 0.01 0.05 0.54 -0.75 4.35 4.20 2j10A17 LEU 348 HB2 0.01 0.19 0.27 -0.04 1.64 2.07 2j10A17 LEU 348 HB3 0.01 -0.04 0.02 -0.04 1.64 1.58 2j10A17 LEU 348 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 2j10A17 LEU 348 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.85 2j10A17 LEU 348 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2j10A17 GLU 349 H 0.01 0.32 -0.34 -0.55 8.60 8.05 2j10A17 GLU 349 HA 0.01 0.06 0.48 -0.75 4.29 4.09 2j10A17 GLU 349 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 2j10A17 GLU 349 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.94 2j10A17 GLU 349 HG2 0.02 -0.04 0.05 -0.04 2.34 2.34 2j10A17 GLU 349 HG3 0.04 0.02 0.05 -0.04 2.34 2.40 2j10A17 LEU 350 H 0.01 0.27 -0.41 -0.55 8.37 7.69 2j10A17 LEU 350 HA 0.01 0.06 0.43 -0.75 4.35 4.09 2j10A17 LEU 350 HB2 0.01 0.16 0.16 -0.04 1.64 1.93 2j10A17 LEU 350 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.56 2j10A17 LEU 350 HG 0.01 0.02 0.06 -0.04 1.64 1.69 2j10A17 LEU 350 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2j10A17 LEU 350 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2j10A17 LYS 351 H 0.01 0.29 -0.34 -0.55 8.42 7.82 2j10A17 LYS 351 HA 0.00 0.05 0.45 -0.75 4.32 4.07 2j10A17 LYS 351 HB2 0.00 0.18 0.15 -0.04 1.87 2.16 2j10A17 LYS 351 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2j10A17 LYS 351 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 2j10A17 LYS 351 HG3 0.01 0.20 0.13 -0.04 1.46 1.76 2j10A17 LYS 351 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 2j10A17 LYS 351 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 2j10A17 LYS 351 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2j10A17 LYS 351 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2j10A17 ASP 352 H 0.01 0.36 -0.21 -0.55 8.40 8.00 2j10A17 ASP 352 HA 0.00 0.02 0.41 -0.75 4.63 4.31 2j10A17 ASP 352 HB2 0.01 0.12 0.17 -0.04 2.71 2.96 2j10A17 ASP 352 HB3 0.00 0.03 -0.00 -0.04 2.70 2.70 2j10A17 ALA 353 H 0.01 0.32 -0.46 -0.55 8.40 7.71 2j10A17 ALA 353 HA 0.01 0.02 0.41 -0.75 4.34 4.02 2j10A17 ALA 353 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 2j10A17 GLN 354 H 0.00 0.32 -0.29 -0.55 8.47 7.95 2j10A17 GLN 354 HA 0.00 0.03 0.42 -0.75 4.36 4.06 2j10A17 GLN 354 HB2 0.00 0.17 0.17 -0.04 2.15 2.45 2j10A17 GLN 354 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 2j10A17 GLN 354 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 2j10A17 GLN 354 HG3 0.00 0.19 0.11 -0.04 2.39 2.65 2j10A17 GLN 354 HE21 0.00 0.07 0.07 -0.04 6.97 7.07 2j10A17 GLN 354 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 2j10A17 ALA 355 H 0.00 0.27 -0.21 -0.55 8.40 7.92 2j10A17 ALA 355 HA 0.00 0.06 0.56 -0.75 4.34 4.20 2j10A17 ALA 355 HB3 0.00 -0.01 0.06 -0.04 1.41 1.41 2j10A17 GLY 356 H 0.00 0.65 -0.08 -0.55 8.43 8.46 2j10A17 GLY 356 HA2 0.00 -0.04 0.15 -0.51 4.01 3.62 2j10A17 GLY 356 HA3 0.00 0.12 0.33 -0.51 4.01 3.95