============================================================================= 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 4.363 -8.265 -6.230 -99.200 -91.000 PHE 11 1.000 8.556 -4.042 -0.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ariA20 ALA 2 H 0.01 0.08 0.08 -0.55 8.40 8.02 2ariA20 ALA 2 HA 0.01 -0.03 0.07 -0.75 4.34 3.63 2ariA20 ALA 2 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2ariA20 VAL 3 H 0.01 0.16 0.01 -0.55 8.24 7.87 2ariA20 VAL 3 HA 0.01 0.04 0.41 -0.75 4.13 3.83 2ariA20 VAL 3 HB 0.01 0.14 0.18 -0.04 2.12 2.40 2ariA20 VAL 3 HG13 0.01 0.00 -0.02 -0.04 0.97 0.91 2ariA20 VAL 3 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 2ariA20 GLY 4 H 0.01 0.94 0.29 -0.55 8.43 9.12 2ariA20 GLY 4 HA2 0.01 0.10 0.68 -0.51 4.01 4.29 2ariA20 GLY 4 HA3 0.02 0.06 0.40 -0.51 4.01 3.98 2ariA20 ILE 5 H 0.02 0.43 -0.02 -0.55 8.25 8.13 2ariA20 ILE 5 HA 0.03 0.12 0.39 -0.75 4.18 3.96 2ariA20 ILE 5 HB 0.01 0.05 0.03 -0.04 1.89 1.95 2ariA20 ILE 5 HG12 0.04 -0.06 -0.06 -0.04 1.49 1.37 2ariA20 ILE 5 HG13 0.03 0.01 0.07 -0.04 1.21 1.28 2ariA20 ILE 5 HG23 0.01 0.02 -0.00 -0.04 0.93 0.91 2ariA20 ILE 5 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 2ariA20 GLY 6 H 0.03 0.13 -0.23 -0.55 8.43 7.81 2ariA20 GLY 6 HA2 0.08 0.05 0.35 -0.51 4.01 3.98 2ariA20 GLY 6 HA3 0.05 0.11 0.26 -0.51 4.01 3.91 2ariA20 ALA 7 H 0.04 0.30 -0.68 -0.55 8.40 7.51 2ariA20 ALA 7 HA 0.05 0.03 0.34 -0.75 4.34 4.00 2ariA20 ALA 7 HB3 0.03 0.04 0.08 -0.04 1.41 1.51 2ariA20 LEU 8 H 0.07 0.54 -0.26 -0.55 8.37 8.17 2ariA20 LEU 8 HA 0.06 0.08 0.53 -0.75 4.35 4.28 2ariA20 LEU 8 HB2 0.05 -0.01 0.16 -0.04 1.64 1.80 2ariA20 LEU 8 HB3 0.09 -0.00 0.11 -0.04 1.64 1.80 2ariA20 LEU 8 HG 0.04 0.01 0.04 -0.04 1.64 1.69 2ariA20 LEU 8 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 2ariA20 LEU 8 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2ariA20 PHE 9 H 0.21 0.28 -0.02 -0.55 8.34 8.26 2ariA20 PHE 9 HA 0.06 0.05 0.44 -0.75 4.62 4.43 2ariA20 PHE 9 HB2 0.02 -0.01 0.11 -0.04 3.15 3.23 2ariA20 PHE 9 HB3 0.03 0.04 0.10 -0.04 3.06 3.19 2ariA20 PHE 9 HD2 0.03 0.01 -0.04 -0.04 7.28 7.23 2ariA20 PHE 9 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 2ariA20 PHE 9 HZ 0.04 0.03 -0.00 -0.04 7.32 7.35 2ariA20 LEU 10 H 0.16 0.65 -0.06 -0.55 8.37 8.56 2ariA20 LEU 10 HA 0.01 -0.01 0.35 -0.75 4.35 3.94 2ariA20 LEU 10 HB2 0.06 0.12 0.12 -0.04 1.64 1.90 2ariA20 LEU 10 HB3 0.03 0.01 -0.06 -0.04 1.64 1.57 2ariA20 LEU 10 HG 0.05 -0.01 0.01 -0.04 1.64 1.65 2ariA20 LEU 10 HD13 0.14 -0.02 0.00 -0.04 0.93 1.01 2ariA20 LEU 10 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2ariA20 GLY 11 H 0.04 0.41 -0.37 -0.55 8.43 7.97 2ariA20 GLY 11 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 2ariA20 GLY 11 HA3 0.03 0.08 0.35 -0.51 4.01 3.95 2ariA20 PHE 12 H 0.07 0.43 -0.18 -0.55 8.34 8.10 2ariA20 PHE 12 HA -0.09 0.08 0.70 -0.75 4.62 4.57 2ariA20 PHE 12 HB2 -0.07 0.01 0.09 -0.04 3.15 3.13 2ariA20 PHE 12 HB3 -0.20 0.04 0.12 -0.04 3.06 2.98 2ariA20 PHE 12 HD2 -0.13 0.02 -0.13 -0.04 7.28 6.99 2ariA20 PHE 12 HE2 -0.05 0.00 -0.02 -0.04 7.38 7.28 2ariA20 PHE 12 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2ariA20 LEU 13 H -0.21 0.81 0.12 -0.55 8.37 8.55 2ariA20 LEU 13 HA -0.21 0.01 0.45 -0.75 4.35 3.85 2ariA20 LEU 13 HB2 -0.80 0.13 0.09 -0.04 1.64 1.02 2ariA20 LEU 13 HB3 -0.18 -0.00 -0.02 -0.04 1.64 1.40 2ariA20 LEU 13 HG -0.02 -0.02 0.00 -0.04 1.64 1.57 2ariA20 LEU 13 HD13 -0.04 -0.01 0.08 -0.04 0.93 0.92 2ariA20 LEU 13 HD23 -0.34 -0.00 0.02 -0.04 0.89 0.53 2ariA20 GLY 14 H -0.14 0.39 -0.59 -0.55 8.43 7.54 2ariA20 GLY 14 HA2 -0.08 0.01 0.48 -0.51 4.01 3.91 2ariA20 GLY 14 HA3 -0.09 0.12 0.27 -0.51 4.01 3.81 2ariA20 ALA 15 H -0.27 0.32 -0.15 -0.55 8.40 7.76 2ariA20 ALA 15 HA -0.16 0.02 0.36 -0.75 4.34 3.80 2ariA20 ALA 15 HB3 -0.44 0.06 0.12 -0.04 1.41 1.11 2ariA20 ALA 16 H -0.26 0.27 -0.54 -0.55 8.40 7.31 2ariA20 ALA 16 HA -0.13 0.03 0.40 -0.75 4.34 3.90 2ariA20 ALA 16 HB3 -0.09 0.06 0.09 -0.04 1.41 1.43 2ariA20 GLY 17 H -0.08 0.35 -0.07 -0.55 8.43 8.08 2ariA20 GLY 17 HA2 -0.04 0.04 0.46 -0.51 4.01 3.97 2ariA20 GLY 17 HA3 -0.04 0.07 0.32 -0.51 4.01 3.85 2ariA20 SER 18 H -0.07 0.44 -0.16 -0.55 8.46 8.12 2ariA20 SER 18 HA -0.04 0.04 0.39 -0.75 4.49 4.13 2ariA20 SER 18 HB2 -0.08 0.08 0.06 -0.04 3.95 3.97 2ariA20 SER 18 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 2ariA20 THR 19 H -0.07 0.33 -0.38 -0.55 8.28 7.61 2ariA20 THR 19 HA -0.04 0.10 0.64 -0.75 4.39 4.33 2ariA20 THR 19 HB -0.05 -0.06 0.02 -0.04 4.32 4.20 2ariA20 THR 19 HG23 -0.08 -0.03 0.01 -0.04 1.22 1.08 2ariA20 MET 20 H -0.04 0.46 -0.00 -0.55 8.47 8.34 2ariA20 MET 20 HA -0.02 0.07 0.56 -0.75 4.52 4.38 2ariA20 MET 20 HB2 -0.02 0.07 0.18 -0.04 2.15 2.33 2ariA20 MET 20 HB3 -0.01 -0.04 0.07 -0.04 2.03 2.00 2ariA20 MET 20 HG2 -0.02 -0.04 0.05 -0.04 2.63 2.58 2ariA20 MET 20 HG3 -0.03 0.09 0.14 -0.04 2.56 2.71 2ariA20 MET 20 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 2ariA20 GLY 21 H -0.03 0.48 -0.18 -0.55 8.43 8.15 2ariA20 GLY 21 HA2 -0.01 0.17 0.40 -0.51 4.01 4.06 2ariA20 GLY 21 HA3 -0.02 0.07 0.28 -0.51 4.01 3.83 2ariA20 ALA 22 H -0.02 0.20 -0.93 -0.55 8.40 7.10 2ariA20 ALA 22 HA -0.01 0.05 0.40 -0.75 4.34 4.03 2ariA20 ALA 22 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 2ariA20 ALA 23 H -0.01 0.31 -0.32 -0.55 8.40 7.84 2ariA20 ALA 23 HA -0.01 0.05 0.49 -0.75 4.34 4.12 2ariA20 ALA 23 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2ariA20 SER 24 H -0.01 0.15 -0.13 -0.55 8.46 7.93 2ariA20 SER 24 HA -0.01 0.11 0.42 -0.75 4.49 4.25 2ariA20 SER 24 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.80 2ariA20 SER 24 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 2ariA20 MET 25 H -0.01 0.52 0.02 -0.55 8.47 8.45 2ariA20 MET 25 HA -0.01 -0.02 0.45 -0.75 4.52 4.19 2ariA20 MET 25 HB2 -0.01 0.24 -0.02 -0.04 2.15 2.33 2ariA20 MET 25 HB3 -0.01 -0.16 0.21 -0.04 2.03 2.03 2ariA20 MET 25 HG2 -0.01 0.05 0.02 -0.04 2.63 2.65 2ariA20 MET 25 HG3 -0.01 -0.04 -0.30 -0.04 2.56 2.16 2ariA20 MET 25 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2ariA20 THR 26 H -0.01 0.05 0.18 -0.55 8.28 7.96 2ariA20 THR 26 HA -0.01 -0.07 0.47 -0.75 4.39 4.03 2ariA20 THR 26 HB -0.00 0.06 0.08 -0.04 4.32 4.42 2ariA20 THR 26 HG23 -0.01 -0.02 0.08 -0.04 1.22 1.23 2ariA20 LEU 27 H -0.00 0.00 0.18 -0.55 8.37 8.01 2ariA20 LEU 27 HA -0.00 0.15 0.38 -0.75 4.35 4.13 2ariA20 LEU 27 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 2ariA20 LEU 27 HB3 -0.00 -0.15 0.21 -0.04 1.64 1.66 2ariA20 LEU 27 HG -0.00 -0.01 0.12 -0.04 1.64 1.70 2ariA20 LEU 27 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2ariA20 LEU 27 HD23 -0.00 0.06 -0.10 -0.04 0.89 0.81 2ariA20 THR 28 H -0.00 -0.23 0.24 -0.55 8.28 7.74 2ariA20 THR 28 HA 0.00 0.08 0.37 -0.75 4.39 4.08 2ariA20 THR 28 HB -0.00 0.22 -0.01 -0.04 4.32 4.49 2ariA20 THR 28 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.96 2ariA20 VAL 29 H 0.00 -0.30 0.23 -0.55 8.24 7.62 2ariA20 VAL 29 HA 0.00 0.00 0.45 -0.75 4.13 3.82 2ariA20 VAL 29 HB 0.00 0.04 0.12 -0.04 2.12 2.24 2ariA20 VAL 29 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 2ariA20 VAL 29 HG23 0.00 -0.03 0.10 -0.04 0.95 0.99 2ariA20 GLN 30 H 0.00 0.01 0.16 -0.55 8.47 8.10 2ariA20 GLN 30 HA 0.00 0.10 0.33 -0.75 4.36 4.04 2ariA20 GLN 30 HB2 0.00 -0.06 0.19 -0.04 2.15 2.23 2ariA20 GLN 30 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 2ariA20 GLN 30 HG2 0.00 -0.07 0.08 -0.04 2.40 2.37 2ariA20 GLN 30 HG3 0.00 0.03 -0.21 -0.04 2.39 2.17 2ariA20 GLN 30 HE21 0.00 -0.01 0.04 -0.04 6.97 6.95 2ariA20 GLN 30 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 2ariA20 ALA 31 H 0.00 0.22 0.05 -0.55 8.40 8.12 2ariA20 ALA 31 HA 0.00 0.11 0.25 -0.75 4.34 3.95 2ariA20 ALA 31 HB3 0.00 0.07 -0.07 -0.04 1.41 1.37