============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 8 1.000 6.156 -11.667 -5.873 -99.200 -91.000 PHE 11 1.000 8.818 -7.584 1.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA10 ALA 2 H 0.01 0.09 0.06 -0.55 8.40 8.01 2ariA10 ALA 2 HA 0.01 -0.09 0.22 -0.75 4.34 3.73 2ariA10 ALA 2 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2ariA10 VAL 3 H 0.01 0.14 0.08 -0.55 8.24 7.92 2ariA10 VAL 3 HA 0.02 0.02 0.32 -0.75 4.13 3.73 2ariA10 VAL 3 HB 0.02 0.20 0.10 -0.04 2.12 2.39 2ariA10 VAL 3 HG13 0.02 -0.01 0.12 -0.04 0.97 1.06 2ariA10 VAL 3 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 2ariA10 GLY 4 H 0.02 0.07 -0.35 -0.55 8.43 7.62 2ariA10 GLY 4 HA2 0.03 0.17 0.59 -0.51 4.01 4.29 2ariA10 GLY 4 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 2ariA10 ILE 5 H 0.06 0.56 -0.06 -0.55 8.25 8.25 2ariA10 ILE 5 HA 0.05 0.09 0.42 -0.75 4.18 4.00 2ariA10 ILE 5 HB 0.07 0.05 0.07 -0.04 1.89 2.05 2ariA10 ILE 5 HG12 0.27 -0.06 -0.06 -0.04 1.49 1.60 2ariA10 ILE 5 HG13 0.05 0.00 0.08 -0.04 1.21 1.31 2ariA10 ILE 5 HG23 0.13 0.03 0.03 -0.04 0.93 1.07 2ariA10 ILE 5 HD13 0.15 0.02 0.00 -0.04 0.88 1.02 2ariA10 GLY 6 H 0.09 0.16 -0.19 -0.55 8.43 7.95 2ariA10 GLY 6 HA2 0.24 0.05 0.35 -0.51 4.01 4.13 2ariA10 GLY 6 HA3 0.09 0.11 0.26 -0.51 4.01 3.96 2ariA10 ALA 7 H 0.07 0.29 -0.75 -0.55 8.40 7.46 2ariA10 ALA 7 HA 0.03 0.03 0.35 -0.75 4.34 3.99 2ariA10 ALA 7 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2ariA10 LEU 8 H 0.05 0.56 -0.16 -0.55 8.37 8.27 2ariA10 LEU 8 HA -0.03 0.09 0.55 -0.75 4.35 4.20 2ariA10 LEU 8 HB2 -0.23 0.02 0.14 -0.04 1.64 1.53 2ariA10 LEU 8 HB3 -0.07 0.00 0.07 -0.04 1.64 1.61 2ariA10 LEU 8 HG -0.00 0.03 0.17 -0.04 1.64 1.80 2ariA10 LEU 8 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.87 2ariA10 LEU 8 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 2ariA10 PHE 9 H 0.15 0.27 -0.03 -0.55 8.34 8.17 2ariA10 PHE 9 HA 0.17 0.06 0.46 -0.75 4.62 4.55 2ariA10 PHE 9 HB2 0.04 0.04 0.14 -0.04 3.15 3.33 2ariA10 PHE 9 HB3 0.06 0.00 0.03 -0.04 3.06 3.11 2ariA10 PHE 9 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 2ariA10 PHE 9 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 2ariA10 PHE 9 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 2ariA10 LEU 10 H 0.17 0.61 -0.10 -0.55 8.37 8.50 2ariA10 LEU 10 HA 0.08 -0.02 0.33 -0.75 4.35 3.98 2ariA10 LEU 10 HB2 0.06 0.01 0.09 -0.04 1.64 1.75 2ariA10 LEU 10 HB3 0.03 0.07 0.11 -0.04 1.64 1.82 2ariA10 LEU 10 HG -0.00 0.03 -0.26 -0.04 1.64 1.37 2ariA10 LEU 10 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 2ariA10 LEU 10 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2ariA10 GLY 11 H -0.03 0.40 -0.37 -0.55 8.43 7.88 2ariA10 GLY 11 HA2 -0.16 -0.00 0.38 -0.51 4.01 3.71 2ariA10 GLY 11 HA3 -0.33 0.07 0.34 -0.51 4.01 3.58 2ariA10 PHE 12 H 0.00 0.39 -0.18 -0.55 8.34 7.99 2ariA10 PHE 12 HA 0.00 0.09 0.71 -0.75 4.62 4.67 2ariA10 PHE 12 HB2 0.01 0.04 0.14 -0.04 3.15 3.30 2ariA10 PHE 12 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 2ariA10 PHE 12 HD2 -0.06 0.09 0.05 -0.04 7.28 7.31 2ariA10 PHE 12 HE2 -0.06 -0.02 -0.00 -0.04 7.38 7.26 2ariA10 PHE 12 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 2ariA10 LEU 13 H 0.18 0.97 0.17 -0.55 8.37 9.15 2ariA10 LEU 13 HA 0.12 0.02 0.45 -0.75 4.35 4.18 2ariA10 LEU 13 HB2 0.18 0.08 0.02 -0.04 1.64 1.87 2ariA10 LEU 13 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.64 2ariA10 LEU 13 HG 0.07 -0.02 -0.02 -0.04 1.64 1.63 2ariA10 LEU 13 HD13 0.05 -0.01 0.06 -0.04 0.93 0.98 2ariA10 LEU 13 HD23 0.10 -0.00 0.02 -0.04 0.89 0.97 2ariA10 GLY 14 H 0.04 0.54 -0.39 -0.55 8.43 8.07 2ariA10 GLY 14 HA2 0.02 0.00 0.48 -0.51 4.01 4.00 2ariA10 GLY 14 HA3 0.00 0.12 0.28 -0.51 4.01 3.90 2ariA10 ALA 15 H 0.02 0.30 -0.22 -0.55 8.40 7.96 2ariA10 ALA 15 HA 0.01 0.00 0.36 -0.75 4.34 3.97 2ariA10 ALA 15 HB3 0.06 0.07 0.13 -0.04 1.41 1.63 2ariA10 ALA 16 H 0.05 0.31 -0.55 -0.55 8.40 7.67 2ariA10 ALA 16 HA 0.04 0.03 0.40 -0.75 4.34 4.06 2ariA10 ALA 16 HB3 0.04 0.05 0.11 -0.04 1.41 1.56 2ariA10 GLY 17 H 0.03 0.35 -0.06 -0.55 8.43 8.20 2ariA10 GLY 17 HA2 0.01 0.05 0.48 -0.51 4.01 4.04 2ariA10 GLY 17 HA3 0.01 0.07 0.33 -0.51 4.01 3.92 2ariA10 SER 18 H 0.01 0.45 -0.15 -0.55 8.46 8.23 2ariA10 SER 18 HA 0.01 0.03 0.43 -0.75 4.49 4.20 2ariA10 SER 18 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2ariA10 SER 18 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 2ariA10 THR 19 H 0.02 0.36 -0.37 -0.55 8.28 7.74 2ariA10 THR 19 HA 0.01 0.08 0.62 -0.75 4.39 4.35 2ariA10 THR 19 HB 0.02 -0.05 0.01 -0.04 4.32 4.25 2ariA10 THR 19 HG23 0.02 -0.03 0.01 -0.04 1.22 1.17 2ariA10 MET 20 H 0.01 0.45 -0.01 -0.55 8.47 8.38 2ariA10 MET 20 HA 0.01 0.08 0.53 -0.75 4.52 4.38 2ariA10 MET 20 HB2 0.01 0.05 0.18 -0.04 2.15 2.35 2ariA10 MET 20 HB3 0.01 -0.04 0.06 -0.04 2.03 2.02 2ariA10 MET 20 HG2 0.02 0.06 0.13 -0.04 2.63 2.79 2ariA10 MET 20 HG3 0.02 -0.06 0.04 -0.04 2.56 2.52 2ariA10 MET 20 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2ariA10 GLY 21 H 0.01 0.47 -0.12 -0.55 8.43 8.24 2ariA10 GLY 21 HA2 0.01 0.07 0.50 -0.51 4.01 4.08 2ariA10 GLY 21 HA3 0.01 0.08 0.32 -0.51 4.01 3.90 2ariA10 ALA 22 H 0.01 0.29 -0.32 -0.55 8.40 7.83 2ariA10 ALA 22 HA 0.00 0.04 0.41 -0.75 4.34 4.04 2ariA10 ALA 22 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 2ariA10 ALA 23 H 0.01 0.17 -1.25 -0.55 8.40 6.78 2ariA10 ALA 23 HA 0.01 0.02 0.42 -0.75 4.34 4.03 2ariA10 ALA 23 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 2ariA10 SER 24 H 0.00 0.17 -1.05 -0.55 8.46 7.03 2ariA10 SER 24 HA 0.00 0.08 0.44 -0.75 4.49 4.25 2ariA10 SER 24 HB2 0.00 -0.04 0.13 -0.04 3.95 4.01 2ariA10 SER 24 HB3 0.00 0.06 0.07 -0.04 3.93 4.03 2ariA10 MET 25 H 0.00 0.22 -1.11 -0.55 8.47 7.04 2ariA10 MET 25 HA 0.00 -0.01 0.26 -0.75 4.52 4.02 2ariA10 MET 25 HB2 0.00 -0.01 -0.10 -0.04 2.15 2.00 2ariA10 MET 25 HB3 0.00 0.14 0.03 -0.04 2.03 2.16 2ariA10 MET 25 HG2 0.00 -0.01 -0.11 -0.04 2.63 2.48 2ariA10 MET 25 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.48 2ariA10 MET 25 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 2ariA10 THR 26 H 0.00 0.14 -0.04 -0.55 8.28 7.84 2ariA10 THR 26 HA 0.00 0.07 0.43 -0.75 4.39 4.14 2ariA10 THR 26 HB 0.00 0.03 -0.04 -0.04 4.32 4.27 2ariA10 THR 26 HG23 0.00 0.06 0.03 -0.04 1.22 1.27 2ariA10 LEU 27 H 0.00 0.16 0.20 -0.55 8.37 8.19 2ariA10 LEU 27 HA 0.00 0.09 0.40 -0.75 4.35 4.08 2ariA10 LEU 27 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 2ariA10 LEU 27 HB3 0.00 -0.02 0.11 -0.04 1.64 1.70 2ariA10 LEU 27 HG 0.00 0.00 0.18 -0.04 1.64 1.78 2ariA10 LEU 27 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2ariA10 LEU 27 HD23 0.00 0.03 -0.01 -0.04 0.89 0.88 2ariA10 THR 28 H 0.00 0.07 -0.39 -0.55 8.28 7.41 2ariA10 THR 28 HA 0.00 0.06 0.39 -0.75 4.39 4.08 2ariA10 THR 28 HB 0.00 0.18 -0.01 -0.04 4.32 4.44 2ariA10 THR 28 HG23 0.00 -0.04 -0.22 -0.04 1.22 0.92 2ariA10 VAL 29 H 0.00 0.12 0.07 -0.55 8.24 7.88 2ariA10 VAL 29 HA 0.00 0.04 0.48 -0.75 4.13 3.89 2ariA10 VAL 29 HB 0.00 0.07 0.01 -0.04 2.12 2.16 2ariA10 VAL 29 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2ariA10 VAL 29 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.88 2ariA10 GLN 30 H 0.00 0.10 0.18 -0.55 8.47 8.20 2ariA10 GLN 30 HA -0.00 0.05 0.51 -0.75 4.36 4.17 2ariA10 GLN 30 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 2ariA10 GLN 30 HB3 -0.00 0.02 0.03 -0.04 2.02 2.02 2ariA10 GLN 30 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 2ariA10 GLN 30 HG3 0.00 0.01 0.11 -0.04 2.39 2.46 2ariA10 GLN 30 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 2ariA10 GLN 30 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2ariA10 ALA 31 H -0.00 0.13 0.08 -0.55 8.40 8.06 2ariA10 ALA 31 HA -0.00 0.10 0.27 -0.75 4.34 3.95 2ariA10 ALA 31 HB3 -0.00 0.05 -0.11 -0.04 1.41 1.31