============================================================================= 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. TYR 25 0.840 8.676 -22.883 22.080 -99.200 -91.000 TYR 40 0.840 1.161 -11.723 5.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pfiA1 GLY 1 HA2 0.00 -0.07 0.12 -0.51 4.01 3.56 1pfiA1 GLY 1 HA3 0.00 0.08 0.17 -0.51 4.01 3.76 1pfiA1 VAL 2 H 0.00 0.13 0.14 -0.55 8.24 7.96 1pfiA1 VAL 2 HA 0.00 0.22 0.86 -0.75 4.13 4.46 1pfiA1 VAL 2 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1pfiA1 VAL 2 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1pfiA1 VAL 2 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 1pfiA1 ILE 3 H 0.00 0.08 0.15 -0.55 8.25 7.94 1pfiA1 ILE 3 HA 0.00 0.19 0.49 -0.75 4.18 4.10 1pfiA1 ILE 3 HB 0.00 -0.10 0.26 -0.04 1.89 2.01 1pfiA1 ILE 3 HG12 0.00 -0.01 0.11 -0.04 1.49 1.55 1pfiA1 ILE 3 HG13 0.00 0.06 0.08 -0.04 1.21 1.31 1pfiA1 ILE 3 HG23 0.00 0.04 -0.00 -0.04 0.93 0.93 1pfiA1 ILE 3 HD13 0.00 0.03 0.01 -0.04 0.88 0.88 1pfiA1 ASP 4 H 0.00 0.19 0.11 -0.55 8.40 8.16 1pfiA1 ASP 4 HA 0.00 0.11 0.43 -0.75 4.63 4.43 1pfiA1 ASP 4 HB2 0.00 0.04 0.11 -0.04 2.71 2.83 1pfiA1 ASP 4 HB3 0.00 0.03 0.04 -0.04 2.70 2.73 1pfiA1 THR 5 H 0.00 -0.02 -0.64 -0.55 8.28 7.07 1pfiA1 THR 5 HA 0.00 0.09 0.32 -0.75 4.39 4.05 1pfiA1 THR 5 HB 0.00 -0.33 -1.23 -0.04 4.32 2.71 1pfiA1 THR 5 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 1pfiA1 SER 6 H 0.00 0.28 -0.54 -0.55 8.46 7.66 1pfiA1 SER 6 HA 0.00 0.04 0.43 -0.75 4.49 4.21 1pfiA1 SER 6 HB2 0.00 -0.08 0.10 -0.04 3.95 3.93 1pfiA1 SER 6 HB3 0.00 0.19 0.23 -0.04 3.93 4.31 1pfiA1 ALA 7 H 0.00 0.28 -0.23 -0.55 8.40 7.90 1pfiA1 ALA 7 HA 0.00 0.06 0.43 -0.75 4.34 4.07 1pfiA1 ALA 7 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1pfiA1 VAL 8 H 0.00 0.50 -0.21 -0.55 8.24 7.98 1pfiA1 VAL 8 HA 0.00 0.02 0.44 -0.75 4.13 3.84 1pfiA1 VAL 8 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 1pfiA1 VAL 8 HG13 0.00 0.31 0.20 -0.04 0.97 1.43 1pfiA1 VAL 8 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.78 1pfiA1 GLU 9 H 0.00 0.51 -0.19 -0.55 8.60 8.37 1pfiA1 GLU 9 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1pfiA1 GLU 9 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 1pfiA1 GLU 9 HB3 0.00 0.12 0.17 -0.04 1.99 2.24 1pfiA1 GLU 9 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.16 1pfiA1 GLU 9 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1pfiA1 SER 10 H 0.00 0.51 -0.17 -0.55 8.46 8.26 1pfiA1 SER 10 HA 0.00 0.02 0.46 -0.75 4.49 4.21 1pfiA1 SER 10 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 1pfiA1 SER 10 HB3 0.00 0.07 0.13 -0.04 3.93 4.08 1pfiA1 ALA 11 H 0.00 0.51 -0.18 -0.55 8.40 8.19 1pfiA1 ALA 11 HA 0.00 0.02 0.45 -0.75 4.34 4.06 1pfiA1 ALA 11 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1pfiA1 ILE 12 H 0.00 0.53 -0.17 -0.55 8.25 8.07 1pfiA1 ILE 12 HA 0.00 0.01 0.47 -0.75 4.18 3.91 1pfiA1 ILE 12 HB 0.00 -0.05 0.10 -0.04 1.89 1.89 1pfiA1 ILE 12 HG12 0.00 0.03 0.13 -0.04 1.49 1.61 1pfiA1 ILE 12 HG13 0.00 0.06 -0.27 -0.04 1.21 0.96 1pfiA1 ILE 12 HG23 0.00 0.07 0.16 -0.04 0.93 1.12 1pfiA1 ILE 12 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1pfiA1 THR 13 H 0.00 0.53 -0.15 -0.55 8.28 8.11 1pfiA1 THR 13 HA 0.00 0.01 0.41 -0.75 4.39 4.06 1pfiA1 THR 13 HB 0.00 0.10 0.15 -0.04 4.32 4.53 1pfiA1 THR 13 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 1pfiA1 ASP 14 H 0.00 0.49 -0.18 -0.55 8.40 8.16 1pfiA1 ASP 14 HA 0.00 0.03 0.45 -0.75 4.63 4.36 1pfiA1 ASP 14 HB2 0.00 0.09 0.20 -0.04 2.71 2.97 1pfiA1 ASP 14 HB3 0.00 -0.03 0.02 -0.04 2.70 2.65 1pfiA1 GLY 15 H 0.00 0.52 -0.14 -0.55 8.43 8.26 1pfiA1 GLY 15 HA2 0.00 0.05 0.52 -0.51 4.01 4.07 1pfiA1 GLY 15 HA3 0.00 0.06 0.33 -0.51 4.01 3.90 1pfiA1 GLN 16 H 0.00 0.83 0.01 -0.55 8.47 8.77 1pfiA1 GLN 16 HA 0.00 -0.01 0.53 -0.75 4.36 4.14 1pfiA1 GLN 16 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 1pfiA1 GLN 16 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 1pfiA1 GLN 16 HG2 0.00 -0.07 0.09 -0.04 2.40 2.39 1pfiA1 GLN 16 HG3 0.00 -0.05 0.11 -0.04 2.39 2.42 1pfiA1 GLN 16 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1pfiA1 GLN 16 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 1pfiA1 GLY 17 H 0.00 0.18 -0.89 -0.55 8.43 7.18 1pfiA1 GLY 17 HA2 0.00 -0.00 0.45 -0.51 4.01 3.95 1pfiA1 GLY 17 HA3 0.00 0.14 0.29 -0.51 4.01 3.93 1pfiA1 ASP 18 H 0.00 0.40 -0.36 -0.55 8.40 7.89 1pfiA1 ASP 18 HA 0.00 0.06 0.45 -0.75 4.63 4.39 1pfiA1 ASP 18 HB2 0.00 -0.02 -0.01 -0.04 2.71 2.64 1pfiA1 ASP 18 HB3 0.00 -0.01 0.11 -0.04 2.70 2.76 1pfiA1 MET 19 H 0.01 0.25 -0.21 -0.55 8.47 7.98 1pfiA1 MET 19 HA 0.01 0.05 0.43 -0.75 4.52 4.26 1pfiA1 MET 19 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1pfiA1 MET 19 HB3 0.01 0.06 0.16 -0.04 2.03 2.21 1pfiA1 MET 19 HG2 0.01 0.13 0.04 -0.04 2.63 2.76 1pfiA1 MET 19 HG3 0.01 -0.01 -0.50 -0.04 2.56 2.02 1pfiA1 MET 19 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09 1pfiA1 LYS 20 H 0.01 0.30 -0.19 -0.55 8.42 7.99 1pfiA1 LYS 20 HA 0.01 0.03 0.43 -0.75 4.32 4.04 1pfiA1 LYS 20 HB2 0.01 0.10 0.07 -0.04 1.87 2.01 1pfiA1 LYS 20 HB3 0.01 -0.02 0.07 -0.04 1.79 1.80 1pfiA1 LYS 20 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 1pfiA1 LYS 20 HG3 0.01 0.06 0.14 -0.04 1.46 1.63 1pfiA1 LYS 20 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1pfiA1 LYS 20 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1pfiA1 LYS 20 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1pfiA1 LYS 20 HE3 0.00 0.05 -0.08 -0.04 2.99 2.93 1pfiA1 ALA 21 H 0.01 0.47 -0.18 -0.55 8.40 8.15 1pfiA1 ALA 21 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1pfiA1 ALA 21 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1pfiA1 ILE 22 H 0.02 0.53 -0.15 -0.55 8.25 8.11 1pfiA1 ILE 22 HA 0.03 0.04 0.48 -0.75 4.18 3.97 1pfiA1 ILE 22 HB 0.03 -0.04 0.11 -0.04 1.89 1.95 1pfiA1 ILE 22 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.42 1pfiA1 ILE 22 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 1pfiA1 ILE 22 HG23 0.02 0.21 0.22 -0.04 0.93 1.33 1pfiA1 ILE 22 HD13 0.05 0.17 -1.49 -0.04 0.88 -0.43 1pfiA1 GLY 23 H 0.03 0.57 -0.16 -0.55 8.43 8.33 1pfiA1 GLY 23 HA2 0.04 -0.02 0.41 -0.51 4.01 3.94 1pfiA1 GLY 23 HA3 0.03 0.09 0.33 -0.51 4.01 3.95 1pfiA1 GLY 24 H 0.04 0.31 -0.78 -0.55 8.43 7.46 1pfiA1 GLY 24 HA2 0.04 -0.03 0.38 -0.51 4.01 3.89 1pfiA1 GLY 24 HA3 0.04 0.15 0.30 -0.51 4.01 3.99 1pfiA1 TYR 25 H 0.15 0.58 -0.44 -0.55 8.29 8.03 1pfiA1 TYR 25 HA 0.00 0.03 0.41 -0.75 4.56 4.25 1pfiA1 TYR 25 HB2 0.00 0.12 0.17 -0.04 3.06 3.30 1pfiA1 TYR 25 HB3 0.00 0.00 0.09 -0.04 2.98 3.03 1pfiA1 TYR 25 HD2 0.00 -0.01 0.05 -0.04 7.15 7.15 1pfiA1 TYR 25 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1pfiA1 ILE 26 H 0.07 0.35 -0.10 -0.55 8.25 8.01 1pfiA1 ILE 26 HA -0.12 0.05 0.45 -0.75 4.18 3.82 1pfiA1 ILE 26 HB -0.05 -0.02 0.11 -0.04 1.89 1.88 1pfiA1 ILE 26 HG12 0.00 0.04 0.06 -0.04 1.49 1.55 1pfiA1 ILE 26 HG13 0.00 0.03 -0.22 -0.04 1.21 0.98 1pfiA1 ILE 26 HG23 -0.00 0.06 0.14 -0.04 0.93 1.08 1pfiA1 ILE 26 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1pfiA1 VAL 27 H 0.03 0.33 -0.16 -0.55 8.24 7.90 1pfiA1 VAL 27 HA 0.01 0.05 0.47 -0.75 4.13 3.90 1pfiA1 VAL 27 HB 0.03 0.11 0.17 -0.04 2.12 2.39 1pfiA1 VAL 27 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1pfiA1 VAL 27 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1pfiA1 GLY 28 H 0.07 0.55 -0.16 -0.55 8.43 8.35 1pfiA1 GLY 28 HA2 0.04 -0.01 0.48 -0.51 4.01 4.01 1pfiA1 GLY 28 HA3 0.08 0.10 0.33 -0.51 4.01 4.01 1pfiA1 ALA 29 H 0.02 0.21 -0.87 -0.55 8.40 7.22 1pfiA1 ALA 29 HA -0.00 0.03 0.46 -0.75 4.34 4.07 1pfiA1 ALA 29 HB3 -0.08 0.08 0.17 -0.04 1.41 1.53 1pfiA1 LEU 30 H 0.00 0.38 -0.11 -0.55 8.37 8.09 1pfiA1 LEU 30 HA 0.00 0.06 0.47 -0.75 4.35 4.13 1pfiA1 LEU 30 HB2 0.01 0.09 0.12 -0.04 1.64 1.82 1pfiA1 LEU 30 HB3 0.01 -0.02 0.06 -0.04 1.64 1.64 1pfiA1 LEU 30 HG -0.00 0.09 0.13 -0.04 1.64 1.83 1pfiA1 LEU 30 HD13 0.00 -0.00 0.04 -0.04 0.93 0.94 1pfiA1 LEU 30 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1pfiA1 VAL 31 H 0.02 0.22 -0.23 -0.55 8.24 7.70 1pfiA1 VAL 31 HA 0.01 0.05 0.44 -0.75 4.13 3.88 1pfiA1 VAL 31 HB 0.03 0.11 0.05 -0.04 2.12 2.26 1pfiA1 VAL 31 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 1pfiA1 VAL 31 HG23 0.02 0.00 0.11 -0.04 0.95 1.04 1pfiA1 ILE 32 H 0.03 0.52 -0.16 -0.55 8.25 8.08 1pfiA1 ILE 32 HA 0.03 0.02 0.46 -0.75 4.18 3.94 1pfiA1 ILE 32 HB 0.04 0.10 0.16 -0.04 1.89 2.15 1pfiA1 ILE 32 HG12 0.07 -0.08 0.04 -0.04 1.49 1.48 1pfiA1 ILE 32 HG13 0.07 0.52 0.18 -0.04 1.21 1.94 1pfiA1 ILE 32 HG23 0.05 -0.02 -0.01 -0.04 0.93 0.91 1pfiA1 ILE 32 HD13 0.19 -0.03 -0.05 -0.04 0.88 0.95 1pfiA1 LEU 33 H 0.02 0.52 -0.16 -0.55 8.37 8.20 1pfiA1 LEU 33 HA 0.03 0.02 0.47 -0.75 4.35 4.11 1pfiA1 LEU 33 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1pfiA1 LEU 33 HB3 0.01 0.19 0.21 -0.04 1.64 2.01 1pfiA1 LEU 33 HG 0.02 0.12 -0.11 -0.04 1.64 1.63 1pfiA1 LEU 33 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 1pfiA1 LEU 33 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1pfiA1 ALA 34 H 0.02 0.52 -0.16 -0.55 8.40 8.23 1pfiA1 ALA 34 HA 0.02 0.02 0.45 -0.75 4.34 4.08 1pfiA1 ALA 34 HB3 0.01 0.03 0.12 -0.04 1.41 1.54 1pfiA1 VAL 35 H 0.02 0.53 -0.16 -0.55 8.24 8.08 1pfiA1 VAL 35 HA 0.00 0.01 0.47 -0.75 4.13 3.86 1pfiA1 VAL 35 HB 0.01 -0.05 0.08 -0.04 2.12 2.11 1pfiA1 VAL 35 HG13 0.01 -0.03 0.02 -0.04 0.97 0.94 1pfiA1 VAL 35 HG23 0.02 -0.04 0.12 -0.04 0.95 1.02 1pfiA1 ALA 36 H 0.03 0.53 -0.16 -0.55 8.40 8.26 1pfiA1 ALA 36 HA 0.04 0.01 0.45 -0.75 4.34 4.09 1pfiA1 ALA 36 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1pfiA1 GLY 37 H 0.06 0.53 -0.16 -0.55 8.43 8.32 1pfiA1 GLY 37 HA2 0.42 0.02 0.43 -0.51 4.01 4.37 1pfiA1 GLY 37 HA3 0.13 0.08 0.32 -0.51 4.01 4.04 1pfiA1 LEU 38 H -0.02 0.53 -0.16 -0.55 8.37 8.17 1pfiA1 LEU 38 HA -0.17 0.01 0.46 -0.75 4.35 3.90 1pfiA1 LEU 38 HB2 -0.03 0.11 0.19 -0.04 1.64 1.86 1pfiA1 LEU 38 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.54 1pfiA1 LEU 38 HG -0.02 -0.02 -0.00 -0.04 1.64 1.55 1pfiA1 LEU 38 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 1pfiA1 LEU 38 HD23 -0.03 0.14 0.06 -0.04 0.89 1.01 1pfiA1 ILE 39 H -0.02 0.53 -0.16 -0.55 8.25 8.05 1pfiA1 ILE 39 HA -0.03 0.01 0.46 -0.75 4.18 3.87 1pfiA1 ILE 39 HB 0.03 0.10 0.17 -0.04 1.89 2.14 1pfiA1 ILE 39 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.42 1pfiA1 ILE 39 HG13 0.01 -0.07 0.03 -0.04 1.21 1.13 1pfiA1 ILE 39 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.86 1pfiA1 ILE 39 HD13 -0.01 0.07 0.04 -0.04 0.88 0.94 1pfiA1 TYR 40 H 0.06 0.52 -0.17 -0.55 8.29 8.15 1pfiA1 TYR 40 HA 0.00 0.02 0.44 -0.75 4.56 4.27 1pfiA1 TYR 40 HB2 0.00 -0.05 0.09 -0.04 3.06 3.06 1pfiA1 TYR 40 HB3 0.00 0.17 0.22 -0.04 2.98 3.33 1pfiA1 TYR 40 HD2 0.00 -0.12 -0.17 -0.04 7.15 6.83 1pfiA1 TYR 40 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 1pfiA1 SER 41 H -0.84 0.51 -0.16 -0.55 8.46 7.43 1pfiA1 SER 41 HA -0.54 0.03 0.45 -0.75 4.49 3.67 1pfiA1 SER 41 HB2 -0.31 -0.05 0.07 -0.04 3.95 3.62 1pfiA1 SER 41 HB3 -0.86 0.04 0.13 -0.04 3.93 3.20 1pfiA1 MET 42 H -0.17 0.51 -0.17 -0.55 8.47 8.10 1pfiA1 MET 42 HA -0.06 0.01 0.44 -0.75 4.52 4.16 1pfiA1 MET 42 HB2 -0.03 -0.07 0.08 -0.04 2.15 2.09 1pfiA1 MET 42 HB3 -0.06 0.12 0.16 -0.04 2.03 2.20 1pfiA1 MET 42 HG2 -0.03 0.01 0.24 -0.04 2.63 2.82 1pfiA1 MET 42 HG3 -0.01 0.07 -0.15 -0.04 2.56 2.42 1pfiA1 MET 42 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1pfiA1 LEU 43 H -0.01 0.49 -0.18 -0.55 8.37 8.12 1pfiA1 LEU 43 HA 0.02 -0.01 0.44 -0.75 4.35 4.04 1pfiA1 LEU 43 HB2 0.04 0.02 0.13 -0.04 1.64 1.78 1pfiA1 LEU 43 HB3 0.08 0.09 0.16 -0.04 1.64 1.94 1pfiA1 LEU 43 HG 0.04 -0.05 0.01 -0.04 1.64 1.59 1pfiA1 LEU 43 HD13 0.05 0.01 -0.22 -0.04 0.93 0.72 1pfiA1 LEU 43 HD23 0.02 -0.02 0.06 -0.04 0.89 0.92 1pfiA1 ARG 44 H 0.07 0.43 -0.19 -0.55 8.46 8.22 1pfiA1 ARG 44 HA 0.06 0.01 0.40 -0.75 4.34 4.06 1pfiA1 ARG 44 HB2 0.16 -0.08 0.09 -0.04 1.90 2.03 1pfiA1 ARG 44 HB3 0.17 0.08 0.21 -0.04 1.80 2.22 1pfiA1 ARG 44 HG2 0.05 0.07 -0.31 -0.04 1.67 1.44 1pfiA1 ARG 44 HG3 0.07 -0.03 -0.08 -0.04 1.67 1.59 1pfiA1 ARG 44 HD2 0.18 -0.05 -0.01 -0.04 3.22 3.31 1pfiA1 ARG 44 HD3 0.21 -0.02 0.01 -0.04 3.22 3.38 1pfiA1 LYS 45 H 0.00 0.39 -0.20 -0.55 8.42 8.06 1pfiA1 LYS 45 HA 0.01 -0.03 0.44 -0.75 4.32 3.99 1pfiA1 LYS 45 HB2 -0.02 0.08 0.20 -0.04 1.87 2.08 1pfiA1 LYS 45 HB3 -0.01 -0.07 -0.03 -0.04 1.79 1.65 1pfiA1 LYS 45 HG2 -0.02 0.01 0.04 -0.04 1.46 1.45 1pfiA1 LYS 45 HG3 -0.02 -0.08 0.01 -0.04 1.46 1.33 1pfiA1 LYS 45 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 1pfiA1 LYS 45 HD3 0.00 0.06 0.07 -0.04 1.68 1.77 1pfiA1 LYS 45 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 1pfiA1 LYS 45 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 1pfiA1 ALA 46 H 0.00 0.38 -0.28 -0.55 8.40 7.95 1pfiA1 ALA 46 HA 0.00 -0.01 0.24 -0.75 4.34 3.82 1pfiA1 ALA 46 HB3 0.00 0.00 0.10 -0.04 1.41 1.47