============================================================================= 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 4.605 -8.273 -6.179 -99.200 -91.000 PHE 11 1.000 8.920 -7.511 1.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA3 ALA 2 H 0.01 0.39 0.19 -0.55 8.40 8.44 2ariA3 ALA 2 HA 0.01 -0.08 0.11 -0.75 4.34 3.63 2ariA3 ALA 2 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 2ariA3 VAL 3 H 0.01 0.09 0.05 -0.55 8.24 7.84 2ariA3 VAL 3 HA 0.01 -0.11 0.44 -0.75 4.13 3.71 2ariA3 VAL 3 HB 0.01 0.23 0.13 -0.04 2.12 2.45 2ariA3 VAL 3 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2ariA3 VAL 3 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.80 2ariA3 GLY 4 H 0.01 -0.14 0.19 -0.55 8.43 7.95 2ariA3 GLY 4 HA2 0.02 0.08 0.34 -0.51 4.01 3.94 2ariA3 GLY 4 HA3 0.02 0.22 0.39 -0.51 4.01 4.14 2ariA3 ILE 5 H 0.02 -0.00 0.23 -0.55 8.25 7.95 2ariA3 ILE 5 HA 0.04 0.16 0.51 -0.75 4.18 4.14 2ariA3 ILE 5 HB 0.01 0.01 0.15 -0.04 1.89 2.03 2ariA3 ILE 5 HG12 0.02 0.09 0.06 -0.04 1.49 1.62 2ariA3 ILE 5 HG13 0.02 -0.18 0.13 -0.04 1.21 1.13 2ariA3 ILE 5 HG23 0.03 0.03 0.02 -0.04 0.93 0.97 2ariA3 ILE 5 HD13 0.00 0.03 0.05 -0.04 0.88 0.93 2ariA3 GLY 6 H 0.03 0.07 -0.17 -0.55 8.43 7.81 2ariA3 GLY 6 HA2 0.08 0.07 0.37 -0.51 4.01 4.01 2ariA3 GLY 6 HA3 0.05 0.11 0.26 -0.51 4.01 3.92 2ariA3 ALA 7 H 0.05 0.20 -0.61 -0.55 8.40 7.49 2ariA3 ALA 7 HA 0.05 0.04 0.35 -0.75 4.34 4.04 2ariA3 ALA 7 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 2ariA3 LEU 8 H 0.10 0.39 -0.26 -0.55 8.37 8.04 2ariA3 LEU 8 HA 0.16 0.09 0.54 -0.75 4.35 4.39 2ariA3 LEU 8 HB2 0.09 -0.01 0.12 -0.04 1.64 1.80 2ariA3 LEU 8 HB3 0.11 0.10 0.24 -0.04 1.64 2.05 2ariA3 LEU 8 HG 0.11 -0.00 -0.21 -0.04 1.64 1.49 2ariA3 LEU 8 HD13 0.21 -0.01 0.05 -0.04 0.93 1.15 2ariA3 LEU 8 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 2ariA3 PHE 9 H 0.23 0.32 0.01 -0.55 8.34 8.36 2ariA3 PHE 9 HA 0.08 0.06 0.46 -0.75 4.62 4.46 2ariA3 PHE 9 HB2 0.02 -0.01 0.12 -0.04 3.15 3.25 2ariA3 PHE 9 HB3 0.03 0.05 0.09 -0.04 3.06 3.18 2ariA3 PHE 9 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 2ariA3 PHE 9 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2ariA3 PHE 9 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 2ariA3 LEU 10 H 0.17 0.57 -0.12 -0.55 8.37 8.45 2ariA3 LEU 10 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 2ariA3 LEU 10 HB2 0.08 -0.01 0.08 -0.04 1.64 1.75 2ariA3 LEU 10 HB3 0.06 0.06 0.11 -0.04 1.64 1.82 2ariA3 LEU 10 HG 0.00 0.03 -0.27 -0.04 1.64 1.37 2ariA3 LEU 10 HD13 0.01 -0.02 0.00 -0.04 0.93 0.89 2ariA3 LEU 10 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 2ariA3 GLY 11 H 0.06 0.41 -0.35 -0.55 8.43 8.01 2ariA3 GLY 11 HA2 -0.08 -0.00 0.38 -0.51 4.01 3.79 2ariA3 GLY 11 HA3 -0.06 0.07 0.34 -0.51 4.01 3.85 2ariA3 PHE 12 H 0.20 0.40 -0.17 -0.55 8.34 8.21 2ariA3 PHE 12 HA -0.09 0.09 0.71 -0.75 4.62 4.58 2ariA3 PHE 12 HB2 -0.20 0.06 0.15 -0.04 3.15 3.12 2ariA3 PHE 12 HB3 -0.14 -0.03 0.04 -0.04 3.06 2.89 2ariA3 PHE 12 HD2 -0.04 0.13 0.07 -0.04 7.28 7.39 2ariA3 PHE 12 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 2ariA3 PHE 12 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 2ariA3 LEU 13 H -0.20 0.80 0.12 -0.55 8.37 8.54 2ariA3 LEU 13 HA -0.21 0.02 0.45 -0.75 4.35 3.85 2ariA3 LEU 13 HB2 -0.73 0.12 0.08 -0.04 1.64 1.06 2ariA3 LEU 13 HB3 -0.13 -0.00 -0.03 -0.04 1.64 1.44 2ariA3 LEU 13 HG 0.04 -0.02 -0.00 -0.04 1.64 1.62 2ariA3 LEU 13 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 2ariA3 LEU 13 HD23 -0.40 -0.00 0.02 -0.04 0.89 0.47 2ariA3 GLY 14 H -0.09 0.41 -0.55 -0.55 8.43 7.66 2ariA3 GLY 14 HA2 -0.04 0.02 0.48 -0.51 4.01 3.96 2ariA3 GLY 14 HA3 -0.05 0.12 0.27 -0.51 4.01 3.84 2ariA3 ALA 15 H -0.08 0.31 -0.17 -0.55 8.40 7.90 2ariA3 ALA 15 HA -0.05 0.01 0.36 -0.75 4.34 3.90 2ariA3 ALA 15 HB3 -0.06 0.06 0.12 -0.04 1.41 1.48 2ariA3 ALA 16 H -0.04 0.27 -0.55 -0.55 8.40 7.54 2ariA3 ALA 16 HA -0.01 0.03 0.40 -0.75 4.34 4.00 2ariA3 ALA 16 HB3 -0.02 0.06 0.09 -0.04 1.41 1.49 2ariA3 GLY 17 H -0.02 0.33 -0.08 -0.55 8.43 8.12 2ariA3 GLY 17 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 2ariA3 GLY 17 HA3 -0.01 0.05 0.29 -0.51 4.01 3.84 2ariA3 SER 18 H -0.02 0.41 -0.18 -0.55 8.46 8.12 2ariA3 SER 18 HA -0.01 0.04 0.40 -0.75 4.49 4.16 2ariA3 SER 18 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2ariA3 SER 18 HB3 -0.03 0.07 0.06 -0.04 3.93 4.00 2ariA3 THR 19 H -0.02 0.35 -0.39 -0.55 8.28 7.67 2ariA3 THR 19 HA -0.01 0.08 0.67 -0.75 4.39 4.38 2ariA3 THR 19 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 2ariA3 THR 19 HG23 -0.02 -0.03 0.02 -0.04 1.22 1.15 2ariA3 MET 20 H -0.01 0.50 -0.05 -0.55 8.47 8.36 2ariA3 MET 20 HA -0.00 0.04 0.47 -0.75 4.52 4.28 2ariA3 MET 20 HB2 -0.00 0.11 0.14 -0.04 2.15 2.35 2ariA3 MET 20 HB3 -0.00 -0.07 0.18 -0.04 2.03 2.10 2ariA3 MET 20 HG2 -0.00 0.07 0.12 -0.04 2.63 2.78 2ariA3 MET 20 HG3 0.00 -0.05 0.04 -0.04 2.56 2.51 2ariA3 MET 20 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2ariA3 GLY 21 H -0.01 0.17 -1.18 -0.55 8.43 6.87 2ariA3 GLY 21 HA2 -0.00 0.08 0.36 -0.51 4.01 3.94 2ariA3 GLY 21 HA3 -0.01 0.09 0.22 -0.51 4.01 3.80 2ariA3 ALA 22 H -0.00 0.29 -0.27 -0.55 8.40 7.87 2ariA3 ALA 22 HA -0.00 0.09 0.39 -0.75 4.34 4.07 2ariA3 ALA 22 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2ariA3 ALA 23 H -0.00 0.45 -0.93 -0.55 8.40 7.37 2ariA3 ALA 23 HA 0.00 -0.00 0.40 -0.75 4.34 3.99 2ariA3 ALA 23 HB3 0.00 0.00 0.14 -0.04 1.41 1.51 2ariA3 SER 24 H -0.00 0.16 -1.11 -0.55 8.46 6.96 2ariA3 SER 24 HA 0.00 0.06 0.45 -0.75 4.49 4.24 2ariA3 SER 24 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2ariA3 SER 24 HB3 -0.00 -0.04 0.14 -0.04 3.93 4.00 2ariA3 MET 25 H 0.00 0.42 -0.78 -0.55 8.47 7.57 2ariA3 MET 25 HA 0.00 -0.04 0.31 -0.75 4.52 4.04 2ariA3 MET 25 HB2 0.00 0.14 0.02 -0.04 2.15 2.28 2ariA3 MET 25 HB3 0.00 -0.03 0.05 -0.04 2.03 2.01 2ariA3 MET 25 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 2ariA3 MET 25 HG3 0.00 -0.01 -0.19 -0.04 2.56 2.32 2ariA3 MET 25 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 2ariA3 THR 26 H -0.00 0.06 -0.00 -0.55 8.28 7.79 2ariA3 THR 26 HA -0.00 0.06 0.36 -0.75 4.39 4.06 2ariA3 THR 26 HB -0.00 -0.00 -0.03 -0.04 4.32 4.25 2ariA3 THR 26 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 2ariA3 LEU 27 H -0.00 0.10 0.13 -0.55 8.37 8.05 2ariA3 LEU 27 HA -0.00 0.07 0.37 -0.75 4.35 4.04 2ariA3 LEU 27 HB2 -0.00 -0.05 0.19 -0.04 1.64 1.74 2ariA3 LEU 27 HB3 -0.00 0.00 0.03 -0.04 1.64 1.63 2ariA3 LEU 27 HG -0.00 0.03 0.04 -0.04 1.64 1.66 2ariA3 LEU 27 HD13 -0.00 0.03 0.08 -0.04 0.93 1.00 2ariA3 LEU 27 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2ariA3 THR 28 H 0.00 0.25 0.31 -0.55 8.28 8.29 2ariA3 THR 28 HA -0.00 -0.06 0.41 -0.75 4.39 3.98 2ariA3 THR 28 HB 0.00 0.03 0.04 -0.04 4.32 4.35 2ariA3 THR 28 HG23 0.00 0.03 0.07 -0.04 1.22 1.28 2ariA3 VAL 29 H -0.00 0.06 0.21 -0.55 8.24 7.96 2ariA3 VAL 29 HA -0.00 0.03 0.32 -0.75 4.13 3.73 2ariA3 VAL 29 HB -0.00 -0.19 0.22 -0.04 2.12 2.11 2ariA3 VAL 29 HG13 -0.00 0.02 0.10 -0.04 0.97 1.04 2ariA3 VAL 29 HG23 -0.00 0.05 0.01 -0.04 0.95 0.97 2ariA3 GLN 30 H -0.00 0.02 0.12 -0.55 8.47 8.06 2ariA3 GLN 30 HA 0.00 0.07 0.36 -0.75 4.36 4.03 2ariA3 GLN 30 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 2ariA3 GLN 30 HB3 0.00 -0.01 0.10 -0.04 2.02 2.06 2ariA3 GLN 30 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42 2ariA3 GLN 30 HG3 0.00 0.03 0.06 -0.04 2.39 2.43 2ariA3 GLN 30 HE21 -0.00 0.06 -0.03 -0.04 6.97 6.96 2ariA3 GLN 30 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 2ariA3 ALA 31 H 0.00 0.06 0.06 -0.55 8.40 7.97 2ariA3 ALA 31 HA 0.00 0.15 0.18 -0.75 4.34 3.92 2ariA3 ALA 31 HB3 0.00 0.01 0.08 -0.04 1.41 1.45