============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 15 1.000 114.290 63.961 37.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xjzI1 ASP 336 HA 0.00 -0.04 0.15 -0.75 4.63 3.99 2xjzI1 ASP 336 HB2 0.00 -0.01 0.04 -0.04 2.71 2.70 2xjzI1 ASP 336 HB3 0.00 -0.02 -0.05 -0.04 2.70 2.59 2xjzI1 VAL 337 H -0.00 0.15 0.09 -0.55 8.24 7.93 2xjzI1 VAL 337 HA -0.00 0.03 0.65 -0.75 4.13 4.06 2xjzI1 VAL 337 HB -0.00 -0.01 0.13 -0.04 2.12 2.20 2xjzI1 VAL 337 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 2xjzI1 VAL 337 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 2xjzI1 MET 338 H -0.00 0.12 0.16 -0.55 8.47 8.21 2xjzI1 MET 338 HA -0.00 0.21 0.92 -0.75 4.52 4.90 2xjzI1 MET 338 HB2 -0.00 0.01 -0.02 -0.04 2.15 2.09 2xjzI1 MET 338 HB3 -0.00 0.02 -0.02 -0.04 2.03 1.99 2xjzI1 MET 338 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.53 2xjzI1 MET 338 HG3 -0.00 0.14 -0.50 -0.04 2.56 2.15 2xjzI1 MET 338 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 2xjzI1 VAL 339 H -0.00 0.21 0.13 -0.55 8.24 8.03 2xjzI1 VAL 339 HA -0.00 0.09 0.78 -0.75 4.13 4.25 2xjzI1 VAL 339 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 2xjzI1 VAL 339 HG13 -0.00 0.04 -0.08 -0.04 0.97 0.89 2xjzI1 VAL 339 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 2xjzI1 VAL 340 H -0.00 0.11 0.13 -0.55 8.24 7.93 2xjzI1 VAL 340 HA -0.00 0.02 0.50 -0.75 4.13 3.89 2xjzI1 VAL 340 HB -0.00 -0.02 0.13 -0.04 2.12 2.19 2xjzI1 VAL 340 HG13 -0.00 0.04 -0.01 -0.04 0.97 0.96 2xjzI1 VAL 340 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 2xjzI1 GLY 341 H -0.00 0.08 0.15 -0.55 8.43 8.10 2xjzI1 GLY 341 HA2 -0.00 0.16 0.78 -0.51 4.01 4.44 2xjzI1 GLY 341 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 2xjzI1 GLU 342 H -0.01 0.10 0.14 -0.55 8.60 8.29 2xjzI1 GLU 342 HA -0.00 0.14 0.68 -0.75 4.29 4.36 2xjzI1 GLU 342 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.11 2xjzI1 GLU 342 HB3 -0.00 0.08 0.09 -0.04 1.99 2.11 2xjzI1 GLU 342 HG2 -0.00 0.02 0.00 -0.04 2.34 2.32 2xjzI1 GLU 342 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 2xjzI1 PRO 343 HA -0.00 0.07 0.49 -0.51 4.44 4.49 2xjzI1 PRO 343 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2xjzI1 PRO 343 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2xjzI1 PRO 343 HG2 -0.00 0.01 -0.00 -0.04 2.03 2.00 2xjzI1 PRO 343 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 2xjzI1 PRO 343 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 2xjzI1 PRO 343 HD3 -0.00 0.17 0.21 -0.04 3.65 3.98 2xjzI1 THR 344 H -0.00 0.26 0.21 -0.55 8.28 8.20 2xjzI1 THR 344 HA -0.01 0.10 0.62 -0.75 4.39 4.35 2xjzI1 THR 344 HB -0.02 0.13 -0.23 -0.04 4.32 4.16 2xjzI1 THR 344 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.06 2xjzI1 LEU 345 H -0.00 0.14 0.11 -0.55 8.37 8.08 2xjzI1 LEU 345 HA 0.01 0.15 0.66 -0.75 4.35 4.42 2xjzI1 LEU 345 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 2xjzI1 LEU 345 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 2xjzI1 LEU 345 HG 0.00 0.01 0.01 -0.04 1.64 1.62 2xjzI1 LEU 345 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 2xjzI1 LEU 345 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2xjzI1 MET 346 H 0.03 0.16 0.17 -0.55 8.47 8.29 2xjzI1 MET 346 HA 0.07 0.14 0.38 -0.75 4.52 4.35 2xjzI1 MET 346 HB2 0.05 0.06 0.15 -0.04 2.15 2.37 2xjzI1 MET 346 HB3 0.05 -0.06 0.18 -0.04 2.03 2.17 2xjzI1 MET 346 HG2 0.05 0.03 0.00 -0.04 2.63 2.67 2xjzI1 MET 346 HG3 0.12 -0.00 -0.24 -0.04 2.56 2.40 2xjzI1 MET 346 HE3 0.24 -0.00 -0.01 -0.04 2.10 2.28 2xjzI1 GLY 347 H 0.09 0.13 -0.02 -0.55 8.43 8.08 2xjzI1 GLY 347 HA2 0.54 0.15 0.53 -0.51 4.01 4.72 2xjzI1 GLY 347 HA3 0.18 0.07 0.31 -0.51 4.01 4.06 2xjzI1 GLY 348 H 0.05 0.27 -0.69 -0.55 8.43 7.51 2xjzI1 GLY 348 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 2xjzI1 GLY 348 HA3 -0.01 0.06 0.19 -0.51 4.01 3.74 2xjzI1 GLU 349 H -0.21 0.19 -0.30 -0.55 8.60 7.73 2xjzI1 GLU 349 HA -0.20 0.11 0.51 -0.75 4.29 3.96 2xjzI1 GLU 349 HB2 -0.37 0.05 0.08 -0.04 2.09 1.81 2xjzI1 GLU 349 HB3 -1.26 -0.01 0.09 -0.04 1.99 0.77 2xjzI1 GLU 349 HG2 -0.34 -0.00 -0.01 -0.04 2.34 1.95 2xjzI1 GLU 349 HG3 -0.25 0.01 0.03 -0.04 2.34 2.08 2xjzI1 PHE 350 H -0.30 0.11 -0.18 -0.55 8.34 7.42 2xjzI1 PHE 350 HA 0.00 0.07 0.35 -0.75 4.62 4.29 2xjzI1 PHE 350 HB2 0.00 0.11 0.10 -0.04 3.15 3.31 2xjzI1 PHE 350 HB3 0.00 -0.01 0.11 -0.04 3.06 3.12 2xjzI1 PHE 350 HD2 0.00 -0.03 0.08 -0.04 7.28 7.29 2xjzI1 PHE 350 HE2 0.00 0.07 0.02 -0.04 7.38 7.42 2xjzI1 PHE 350 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 2xjzI1 GLY 351 H 0.06 0.24 -0.30 -0.55 8.43 7.89 2xjzI1 GLY 351 HA2 0.06 0.13 0.73 -0.51 4.01 4.42 2xjzI1 GLY 351 HA3 0.05 0.04 0.31 -0.51 4.01 3.89 2xjzI1 ASP 352 H 0.02 0.25 -0.27 -0.55 8.40 7.85 2xjzI1 ASP 352 HA 0.00 0.13 0.55 -0.75 4.63 4.55 2xjzI1 ASP 352 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 2xjzI1 ASP 352 HB3 -0.01 0.01 -0.00 -0.04 2.70 2.66 2xjzI1 GLU 353 H 0.02 0.11 0.01 -0.55 8.60 8.19 2xjzI1 GLU 353 HA 0.01 0.10 0.42 -0.75 4.29 4.07 2xjzI1 GLU 353 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 2xjzI1 GLU 353 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 2xjzI1 GLU 353 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 2xjzI1 GLU 353 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 2xjzI1 ASP 354 H 0.02 0.01 -0.37 -0.55 8.40 7.51 2xjzI1 ASP 354 HA 0.01 0.13 0.48 -0.75 4.63 4.49 2xjzI1 ASP 354 HB2 0.02 0.04 -0.03 -0.04 2.71 2.70 2xjzI1 ASP 354 HB3 0.01 -0.00 0.07 -0.04 2.70 2.74 2xjzI1 GLU 355 H 0.01 0.17 -0.51 -0.55 8.60 7.72 2xjzI1 GLU 355 HA 0.01 -0.02 0.51 -0.75 4.29 4.03 2xjzI1 GLU 355 HB2 0.00 0.09 0.20 -0.04 2.09 2.33 2xjzI1 GLU 355 HB3 0.00 0.03 0.05 -0.04 1.99 2.04 2xjzI1 GLU 355 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 2xjzI1 GLU 355 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 2xjzI1 ARG 356 H 0.00 0.18 0.21 -0.55 8.46 8.31 2xjzI1 ARG 356 HA 0.00 0.17 0.80 -0.75 4.34 4.56 2xjzI1 ARG 356 HB2 0.00 -0.04 0.03 -0.04 1.90 1.85 2xjzI1 ARG 356 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 2xjzI1 ARG 356 HG2 0.00 0.12 -0.38 -0.04 1.67 1.37 2xjzI1 ARG 356 HG3 0.00 -0.05 -0.05 -0.04 1.67 1.54 2xjzI1 ARG 356 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 2xjzI1 ARG 356 HD3 0.00 0.11 0.03 -0.04 3.22 3.32 2xjzI1 LEU 357 H 0.00 0.16 0.11 -0.55 8.37 8.09 2xjzI1 LEU 357 HA 0.00 0.12 0.76 -0.75 4.35 4.48 2xjzI1 LEU 357 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2xjzI1 LEU 357 HB3 -0.00 0.04 -0.06 -0.04 1.64 1.59 2xjzI1 LEU 357 HG -0.00 -0.03 -0.19 -0.04 1.64 1.38 2xjzI1 LEU 357 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2xjzI1 LEU 357 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 2xjzI1 ILE 358 H 0.00 0.17 0.17 -0.55 8.25 8.04 2xjzI1 ILE 358 HA 0.00 0.12 0.73 -0.75 4.18 4.27 2xjzI1 ILE 358 HB 0.00 -0.02 0.14 -0.04 1.89 1.97 2xjzI1 ILE 358 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 2xjzI1 ILE 358 HG13 0.00 0.02 -0.08 -0.04 1.21 1.11 2xjzI1 ILE 358 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 2xjzI1 ILE 358 HD13 0.00 -0.00 0.02 -0.04 0.88 0.85 2xjzI1 THR 359 H 0.00 0.20 0.12 -0.55 8.28 8.05 2xjzI1 THR 359 HA -0.00 0.12 0.79 -0.75 4.39 4.55 2xjzI1 THR 359 HB 0.00 -0.02 0.09 -0.04 4.32 4.35 2xjzI1 THR 359 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 2xjzI1 ARG 360 H -0.00 0.18 0.12 -0.55 8.46 8.21 2xjzI1 ARG 360 HA 0.00 0.10 0.77 -0.75 4.34 4.46 2xjzI1 ARG 360 HB2 -0.00 0.00 0.05 -0.04 1.90 1.91 2xjzI1 ARG 360 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 2xjzI1 ARG 360 HG2 -0.00 0.05 -0.09 -0.04 1.67 1.59 2xjzI1 ARG 360 HG3 0.00 0.00 0.07 -0.04 1.67 1.70 2xjzI1 ARG 360 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2xjzI1 ARG 360 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2xjzI1 LEU 361 H 0.00 0.16 0.15 -0.55 8.37 8.14 2xjzI1 LEU 361 HA -0.00 0.21 0.95 -0.75 4.35 4.75 2xjzI1 LEU 361 HB2 0.00 -0.00 0.02 -0.04 1.64 1.61 2xjzI1 LEU 361 HB3 0.00 0.03 0.09 -0.04 1.64 1.71 2xjzI1 LEU 361 HG 0.00 -0.01 -0.41 -0.04 1.64 1.18 2xjzI1 LEU 361 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2xjzI1 LEU 361 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 2xjzI1 GLU 362 H -0.00 0.17 0.16 -0.55 8.60 8.38 2xjzI1 GLU 362 HA 0.00 0.16 0.94 -0.75 4.29 4.64 2xjzI1 GLU 362 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 2xjzI1 GLU 362 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.03 2xjzI1 GLU 362 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.29 2xjzI1 GLU 362 HG3 -0.00 -0.03 -0.22 -0.04 2.34 2.05 2xjzI1 ASN 363 H 0.00 0.18 0.18 -0.55 8.53 8.34 2xjzI1 ASN 363 HA 0.00 0.19 0.90 -0.75 4.76 5.10 2xjzI1 ASN 363 HB2 0.00 0.00 0.05 -0.04 2.88 2.89 2xjzI1 ASN 363 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 2xjzI1 ASN 363 HD21 0.00 0.02 -0.06 -0.04 7.03 6.94 2xjzI1 ASN 363 HD22 0.00 0.00 -0.04 -0.04 7.74 7.65 2xjzI1 THR 364 H 0.00 0.12 0.06 -0.55 8.28 7.91 2xjzI1 THR 364 HA 0.00 0.06 0.17 -0.75 4.39 3.87 2xjzI1 THR 364 HB 0.00 0.08 -0.06 -0.04 4.32 4.30 2xjzI1 THR 364 HG23 0.00 0.01 0.03 -0.04 1.22 1.22