============================================================================= 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 7 1.000 36.537 10.015 24.504 -99.200 -91.000 PHE 15 1.000 40.279 -2.758 28.620 -99.200 -91.000 PHE 20 1.000 24.314 3.267 33.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnuB1 ALA 1343 HA -0.00 -0.10 0.21 -0.75 4.34 3.69 2nnuB1 ALA 1343 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2nnuB1 THR 1344 H 0.00 0.01 0.08 -0.55 8.28 7.83 2nnuB1 THR 1344 HA -0.00 0.32 0.89 -0.75 4.39 4.84 2nnuB1 THR 1344 HB -0.00 0.16 -0.11 -0.04 4.32 4.33 2nnuB1 THR 1344 HG23 0.00 -0.05 0.05 -0.04 1.22 1.19 2nnuB1 ILE 1345 H 0.00 0.21 0.18 -0.55 8.25 8.09 2nnuB1 ILE 1345 HA 0.01 0.11 0.35 -0.75 4.18 3.90 2nnuB1 ILE 1345 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 2nnuB1 ILE 1345 HG12 -0.00 -0.03 0.13 -0.04 1.49 1.55 2nnuB1 ILE 1345 HG13 -0.01 0.07 0.06 -0.04 1.21 1.28 2nnuB1 ILE 1345 HG23 0.00 0.02 -0.06 -0.04 0.93 0.86 2nnuB1 ILE 1345 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 2nnuB1 ASP 1346 H 0.02 0.12 -0.02 -0.55 8.40 7.97 2nnuB1 ASP 1346 HA 0.08 0.10 0.56 -0.75 4.63 4.62 2nnuB1 ASP 1346 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 2nnuB1 ASP 1346 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 2nnuB1 MET 1347 H 0.03 0.22 -0.37 -0.55 8.47 7.80 2nnuB1 MET 1347 HA 0.02 0.08 0.48 -0.75 4.52 4.35 2nnuB1 MET 1347 HB2 0.01 0.26 0.11 -0.04 2.15 2.49 2nnuB1 MET 1347 HB3 -0.00 0.03 0.00 -0.04 2.03 2.02 2nnuB1 MET 1347 HG2 0.01 0.01 0.01 -0.04 2.63 2.62 2nnuB1 MET 1347 HG3 0.01 -0.09 -0.00 -0.04 2.56 2.44 2nnuB1 MET 1347 HE3 -0.00 -0.03 -0.03 -0.04 2.10 2.00 2nnuB1 ASN 1348 H 0.03 0.21 -0.13 -0.55 8.53 8.09 2nnuB1 ASN 1348 HA -0.01 0.07 0.46 -0.75 4.76 4.53 2nnuB1 ASN 1348 HB2 0.03 0.08 0.15 -0.04 2.88 3.10 2nnuB1 ASN 1348 HB3 0.01 -0.00 0.02 -0.04 2.79 2.79 2nnuB1 ASN 1348 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.97 2nnuB1 ASN 1348 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 2nnuB1 PHE 1349 H 0.17 0.35 -0.19 -0.55 8.34 8.12 2nnuB1 PHE 1349 HA -0.02 0.05 0.48 -0.75 4.62 4.38 2nnuB1 PHE 1349 HB2 -0.01 -0.00 0.12 -0.04 3.15 3.21 2nnuB1 PHE 1349 HB3 -0.01 0.10 0.18 -0.04 3.06 3.29 2nnuB1 PHE 1349 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.23 2nnuB1 PHE 1349 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2nnuB1 PHE 1349 HZ -0.01 0.02 -0.02 -0.04 7.32 7.26 2nnuB1 GLN 1350 H 0.05 0.53 -0.07 -0.55 8.47 8.43 2nnuB1 GLN 1350 HA -0.23 0.01 0.47 -0.75 4.36 3.85 2nnuB1 GLN 1350 HB2 0.00 -0.00 0.13 -0.04 2.15 2.24 2nnuB1 GLN 1350 HB3 -0.02 0.15 0.18 -0.04 2.02 2.29 2nnuB1 GLN 1350 HG2 -0.04 0.02 -0.22 -0.04 2.40 2.11 2nnuB1 GLN 1350 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.30 2nnuB1 GLN 1350 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2nnuB1 GLN 1350 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 2nnuB1 SER 1351 H -0.05 0.42 -0.28 -0.55 8.46 8.00 2nnuB1 SER 1351 HA -0.05 0.01 0.43 -0.75 4.49 4.12 2nnuB1 SER 1351 HB2 -0.04 0.06 0.12 -0.04 3.95 4.05 2nnuB1 SER 1351 HB3 -0.04 0.10 0.14 -0.04 3.93 4.08 2nnuB1 ASP 1352 H -0.09 0.60 -0.06 -0.55 8.40 8.29 2nnuB1 ASP 1352 HA -0.06 0.01 0.38 -0.75 4.63 4.20 2nnuB1 ASP 1352 HB2 -0.14 0.11 0.20 -0.04 2.71 2.84 2nnuB1 ASP 1352 HB3 -0.06 -0.04 0.02 -0.04 2.70 2.58 2nnuB1 LEU 1353 H -0.35 0.51 -0.21 -0.55 8.37 7.78 2nnuB1 LEU 1353 HA -0.23 0.02 0.37 -0.75 4.35 3.76 2nnuB1 LEU 1353 HB2 -0.33 0.11 0.18 -0.04 1.64 1.56 2nnuB1 LEU 1353 HB3 -0.22 -0.04 0.02 -0.04 1.64 1.36 2nnuB1 LEU 1353 HG -1.29 0.10 0.02 -0.04 1.64 0.43 2nnuB1 LEU 1353 HD13 -0.33 -0.02 -0.02 -0.04 0.93 0.52 2nnuB1 LEU 1353 HD23 -0.19 -0.01 0.00 -0.04 0.89 0.64 2nnuB1 LEU 1354 H -0.13 0.49 -0.10 -0.55 8.37 8.09 2nnuB1 LEU 1354 HA -0.05 0.00 0.41 -0.75 4.35 3.96 2nnuB1 LEU 1354 HB2 -0.05 0.12 0.19 -0.04 1.64 1.86 2nnuB1 LEU 1354 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 2nnuB1 LEU 1354 HG -0.07 0.11 0.10 -0.04 1.64 1.74 2nnuB1 LEU 1354 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2nnuB1 LEU 1354 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2nnuB1 SER 1355 H -0.07 0.41 -0.36 -0.55 8.46 7.90 2nnuB1 SER 1355 HA -0.00 0.09 0.59 -0.75 4.49 4.41 2nnuB1 SER 1355 HB2 0.02 -0.02 0.10 -0.04 3.95 4.00 2nnuB1 SER 1355 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 2nnuB1 ILE 1356 H -0.14 0.38 -0.37 -0.55 8.25 7.57 2nnuB1 ILE 1356 HA -0.16 0.05 0.30 -0.75 4.18 3.61 2nnuB1 ILE 1356 HB -0.25 0.09 0.18 -0.04 1.89 1.87 2nnuB1 ILE 1356 HG12 -0.40 -0.06 0.01 -0.04 1.49 1.00 2nnuB1 ILE 1356 HG13 -0.48 -0.00 -0.01 -0.04 1.21 0.67 2nnuB1 ILE 1356 HG23 -0.72 0.03 0.02 -0.04 0.93 0.21 2nnuB1 ILE 1356 HD13 -0.14 -0.01 0.04 -0.04 0.88 0.73 2nnuB1 PHE 1357 H -0.05 0.11 -0.24 -0.55 8.34 7.61 2nnuB1 PHE 1357 HA -0.00 0.20 0.86 -0.75 4.62 4.92 2nnuB1 PHE 1357 HB2 -0.01 0.00 0.02 -0.04 3.15 3.12 2nnuB1 PHE 1357 HB3 -0.00 -0.03 0.14 -0.04 3.06 3.13 2nnuB1 PHE 1357 HD2 -0.01 0.04 -0.00 -0.04 7.28 7.27 2nnuB1 PHE 1357 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 2nnuB1 PHE 1357 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 2nnuB1 GLU 1358 H 0.04 0.31 -0.37 -0.55 8.60 8.02 2nnuB1 GLU 1358 HA 0.06 0.05 0.75 -0.75 4.29 4.39 2nnuB1 GLU 1358 HB2 0.02 0.10 0.10 -0.04 2.09 2.27 2nnuB1 GLU 1358 HB3 0.03 -0.06 0.12 -0.04 1.99 2.03 2nnuB1 GLU 1358 HG2 0.05 -0.04 -0.00 -0.04 2.34 2.31 2nnuB1 GLU 1358 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2nnuB1 GLU 1359 H 0.02 0.03 0.12 -0.55 8.60 8.22 2nnuB1 GLU 1359 HA 0.01 0.05 0.40 -0.75 4.29 3.99 2nnuB1 GLU 1359 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 2nnuB1 GLU 1359 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 2nnuB1 GLU 1359 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.25 2nnuB1 GLU 1359 HG3 -0.03 0.06 -0.36 -0.04 2.34 1.96 2nnuB1 ASN 1360 H -0.01 0.08 0.17 -0.55 8.53 8.22 2nnuB1 ASN 1360 HA -0.00 0.13 0.64 -0.75 4.76 4.78 2nnuB1 ASN 1360 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.90 2nnuB1 ASN 1360 HB3 -0.00 0.01 0.00 -0.04 2.79 2.76 2nnuB1 ASN 1360 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 2nnuB1 ASN 1360 HD22 0.00 -0.05 0.03 -0.04 7.74 7.67 2nnuB1 LEU 1361 H -0.06 0.09 0.18 -0.55 8.37 8.04 2nnuB1 LEU 1361 HA -0.23 0.23 0.94 -0.75 4.35 4.54 2nnuB1 LEU 1361 HB2 -0.60 -0.01 -0.00 -0.04 1.64 0.98 2nnuB1 LEU 1361 HB3 -0.80 -0.02 0.02 -0.04 1.64 0.79 2nnuB1 LEU 1361 HG -0.11 0.08 -0.15 -0.04 1.64 1.42 2nnuB1 LEU 1361 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.68 2nnuB1 LEU 1361 HD23 -0.12 0.03 -0.20 -0.04 0.89 0.55 2nnuB1 PHE 1362 H 0.02 0.10 0.04 -0.55 8.34 7.94 2nnuB1 PHE 1362 HA -0.00 0.28 0.72 -0.75 4.62 4.86 2nnuB1 PHE 1362 HB2 -0.01 0.01 0.05 -0.04 3.15 3.16 2nnuB1 PHE 1362 HB3 -0.00 0.03 0.04 -0.04 3.06 3.09 2nnuB1 PHE 1362 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.21 2nnuB1 PHE 1362 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 2nnuB1 PHE 1362 HZ -0.00 0.00 -0.05 -0.04 7.32 7.23