============================================================================= 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 11.662 -0.842 44.921 -99.200 -91.000 TYR 40 0.840 7.865 -14.054 24.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjfA17 GLY 1 HA2 -0.00 0.06 0.17 -0.51 4.01 3.73 1pjfA17 GLY 1 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.63 1pjfA17 VAL 2 H -0.00 0.16 0.12 -0.55 8.24 7.97 1pjfA17 VAL 2 HA -0.00 0.16 0.46 -0.75 4.13 4.00 1pjfA17 VAL 2 HB -0.00 -0.04 0.14 -0.04 2.12 2.17 1pjfA17 VAL 2 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 1pjfA17 VAL 2 HG23 -0.00 0.03 0.05 -0.04 0.95 0.98 1pjfA17 ILE 3 H -0.00 0.10 0.00 -0.55 8.25 7.81 1pjfA17 ILE 3 HA -0.00 0.11 0.46 -0.75 4.18 3.99 1pjfA17 ILE 3 HB -0.00 -0.00 0.07 -0.04 1.89 1.92 1pjfA17 ILE 3 HG12 -0.00 0.04 0.04 -0.04 1.49 1.54 1pjfA17 ILE 3 HG13 -0.00 -0.07 0.07 -0.04 1.21 1.17 1pjfA17 ILE 3 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1pjfA17 ILE 3 HD13 -0.00 0.02 0.02 -0.04 0.88 0.89 1pjfA17 ASP 4 H -0.00 0.08 -0.35 -0.55 8.40 7.58 1pjfA17 ASP 4 HA -0.00 0.05 0.34 -0.75 4.63 4.27 1pjfA17 ASP 4 HB2 -0.00 0.33 0.05 -0.04 2.71 3.05 1pjfA17 ASP 4 HB3 -0.00 -0.00 -0.01 -0.04 2.70 2.65 1pjfA17 THR 5 H -0.00 0.34 -0.47 -0.55 8.28 7.60 1pjfA17 THR 5 HA -0.00 0.09 0.68 -0.75 4.39 4.40 1pjfA17 THR 5 HB -0.00 -0.09 0.12 -0.04 4.32 4.31 1pjfA17 THR 5 HG23 -0.00 0.05 -0.01 -0.04 1.22 1.21 1pjfA17 SER 6 H -0.00 0.28 -0.58 -0.55 8.46 7.61 1pjfA17 SER 6 HA -0.00 0.05 0.41 -0.75 4.49 4.19 1pjfA17 SER 6 HB2 -0.00 -0.10 0.28 -0.04 3.95 4.10 1pjfA17 SER 6 HB3 -0.00 0.07 0.25 -0.04 3.93 4.21 1pjfA17 ALA 7 H -0.00 0.31 -0.08 -0.55 8.40 8.08 1pjfA17 ALA 7 HA -0.00 0.07 0.42 -0.75 4.34 4.07 1pjfA17 ALA 7 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1pjfA17 VAL 8 H -0.00 0.16 -0.36 -0.55 8.24 7.50 1pjfA17 VAL 8 HA -0.00 0.01 0.43 -0.75 4.13 3.82 1pjfA17 VAL 8 HB -0.00 0.11 0.18 -0.04 2.12 2.37 1pjfA17 VAL 8 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 1pjfA17 VAL 8 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 1pjfA17 GLU 9 H -0.00 0.97 -0.06 -0.55 8.60 8.96 1pjfA17 GLU 9 HA -0.00 -0.02 0.40 -0.75 4.29 3.93 1pjfA17 GLU 9 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 1pjfA17 GLU 9 HB3 -0.00 0.19 0.18 -0.04 1.99 2.32 1pjfA17 GLU 9 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.14 1pjfA17 GLU 9 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1pjfA17 SER 10 H -0.00 0.39 -0.28 -0.55 8.46 8.03 1pjfA17 SER 10 HA -0.00 0.09 0.60 -0.75 4.49 4.42 1pjfA17 SER 10 HB2 -0.00 0.08 0.20 -0.04 3.95 4.19 1pjfA17 SER 10 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.90 1pjfA17 ALA 11 H -0.00 0.84 0.17 -0.55 8.40 8.87 1pjfA17 ALA 11 HA -0.00 0.04 0.49 -0.75 4.34 4.11 1pjfA17 ALA 11 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1pjfA17 ILE 12 H -0.00 0.94 -0.01 -0.55 8.25 8.63 1pjfA17 ILE 12 HA -0.00 -0.06 0.51 -0.75 4.18 3.88 1pjfA17 ILE 12 HB -0.00 0.10 0.15 -0.04 1.89 2.10 1pjfA17 ILE 12 HG12 -0.00 0.06 0.22 -0.04 1.49 1.73 1pjfA17 ILE 12 HG13 -0.00 -0.06 -0.05 -0.04 1.21 1.06 1pjfA17 ILE 12 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 1pjfA17 ILE 12 HD13 -0.00 -0.02 0.03 -0.04 0.88 0.84 1pjfA17 THR 13 H -0.00 0.40 -0.29 -0.55 8.28 7.84 1pjfA17 THR 13 HA -0.00 -0.02 0.44 -0.75 4.39 4.05 1pjfA17 THR 13 HB -0.00 0.08 0.22 -0.04 4.32 4.58 1pjfA17 THR 13 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1pjfA17 ASP 14 H -0.00 0.52 -0.22 -0.55 8.40 8.15 1pjfA17 ASP 14 HA -0.01 0.04 0.45 -0.75 4.63 4.36 1pjfA17 ASP 14 HB2 -0.00 0.02 0.22 -0.04 2.71 2.90 1pjfA17 ASP 14 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 1pjfA17 GLY 15 H -0.00 0.62 -0.06 -0.55 8.43 8.44 1pjfA17 GLY 15 HA2 -0.00 0.08 0.58 -0.51 4.01 4.16 1pjfA17 GLY 15 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 1pjfA17 GLN 16 H -0.00 0.16 0.23 -0.55 8.47 8.32 1pjfA17 GLN 16 HA 0.00 -0.03 0.40 -0.75 4.36 3.97 1pjfA17 GLN 16 HB2 0.00 -0.12 0.22 -0.04 2.15 2.21 1pjfA17 GLN 16 HB3 0.00 0.37 0.18 -0.04 2.02 2.53 1pjfA17 GLN 16 HG2 0.00 -0.03 -0.04 -0.04 2.40 2.29 1pjfA17 GLN 16 HG3 0.00 -0.02 -0.23 -0.04 2.39 2.10 1pjfA17 GLN 16 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 1pjfA17 GLN 16 HE22 0.00 -0.01 0.04 -0.04 7.69 7.69 1pjfA17 GLY 17 H -0.00 0.48 -0.05 -0.55 8.43 8.31 1pjfA17 GLY 17 HA2 0.00 -0.06 0.42 -0.51 4.01 3.86 1pjfA17 GLY 17 HA3 -0.00 0.33 0.39 -0.51 4.01 4.22 1pjfA17 ASP 18 H -0.00 0.34 -0.54 -0.55 8.40 7.65 1pjfA17 ASP 18 HA -0.01 -0.07 0.39 -0.75 4.63 4.19 1pjfA17 ASP 18 HB2 -0.01 0.28 0.21 -0.04 2.71 3.15 1pjfA17 ASP 18 HB3 -0.01 -0.16 0.14 -0.04 2.70 2.63 1pjfA17 MET 19 H 0.00 0.55 -0.89 -0.55 8.47 7.59 1pjfA17 MET 19 HA 0.01 -0.02 0.46 -0.75 4.52 4.22 1pjfA17 MET 19 HB2 0.00 0.01 0.21 -0.04 2.15 2.33 1pjfA17 MET 19 HB3 0.01 0.08 0.20 -0.04 2.03 2.28 1pjfA17 MET 19 HG2 0.01 -0.08 -0.14 -0.04 2.63 2.38 1pjfA17 MET 19 HG3 0.01 -0.05 0.07 -0.04 2.56 2.55 1pjfA17 MET 19 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 1pjfA17 LYS 20 H 0.01 0.58 0.05 -0.55 8.42 8.50 1pjfA17 LYS 20 HA 0.02 0.01 0.43 -0.75 4.32 4.02 1pjfA17 LYS 20 HB2 0.01 0.02 0.18 -0.04 1.87 2.04 1pjfA17 LYS 20 HB3 0.01 0.10 0.15 -0.04 1.79 2.01 1pjfA17 LYS 20 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 1pjfA17 LYS 20 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 1pjfA17 LYS 20 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1pjfA17 LYS 20 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1pjfA17 LYS 20 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pjfA17 LYS 20 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1pjfA17 ALA 21 H 0.01 0.29 -0.27 -0.55 8.40 7.89 1pjfA17 ALA 21 HA 0.04 0.03 0.47 -0.75 4.34 4.13 1pjfA17 ALA 21 HB3 -0.01 0.06 0.10 -0.04 1.41 1.53 1pjfA17 ILE 22 H 0.02 0.52 -0.10 -0.55 8.25 8.14 1pjfA17 ILE 22 HA 0.07 0.02 0.45 -0.75 4.18 3.97 1pjfA17 ILE 22 HB 0.02 0.10 0.25 -0.04 1.89 2.22 1pjfA17 ILE 22 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1pjfA17 ILE 22 HG13 -0.00 0.25 0.15 -0.04 1.21 1.57 1pjfA17 ILE 22 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 1pjfA17 ILE 22 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1pjfA17 GLY 23 H 0.04 0.82 0.02 -0.55 8.43 8.76 1pjfA17 GLY 23 HA2 0.03 0.03 0.46 -0.51 4.01 4.02 1pjfA17 GLY 23 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 1pjfA17 GLY 24 H 0.05 0.61 -0.13 -0.55 8.43 8.40 1pjfA17 GLY 24 HA2 0.02 0.02 0.48 -0.51 4.01 4.02 1pjfA17 GLY 24 HA3 0.04 0.13 0.37 -0.51 4.01 4.04 1pjfA17 TYR 25 H 0.16 0.80 0.05 -0.55 8.29 8.74 1pjfA17 TYR 25 HA -0.00 -0.01 0.39 -0.75 4.56 4.19 1pjfA17 TYR 25 HB2 -0.00 -0.01 0.18 -0.04 3.06 3.19 1pjfA17 TYR 25 HB3 -0.00 0.07 0.20 -0.04 2.98 3.20 1pjfA17 TYR 25 HD2 -0.00 0.01 -0.05 -0.04 7.15 7.07 1pjfA17 TYR 25 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1pjfA17 ILE 26 H 0.11 0.48 -0.38 -0.55 8.25 7.90 1pjfA17 ILE 26 HA -0.06 0.03 0.54 -0.75 4.18 3.93 1pjfA17 ILE 26 HB 0.04 0.08 0.23 -0.04 1.89 2.19 1pjfA17 ILE 26 HG12 0.09 -0.09 0.06 -0.04 1.49 1.50 1pjfA17 ILE 26 HG13 0.16 0.11 0.18 -0.04 1.21 1.62 1pjfA17 ILE 26 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 1pjfA17 ILE 26 HD13 0.05 -0.05 -0.06 -0.04 0.88 0.78 1pjfA17 VAL 27 H 0.00 0.67 -0.04 -0.55 8.24 8.33 1pjfA17 VAL 27 HA -0.02 0.00 0.57 -0.75 4.13 3.93 1pjfA17 VAL 27 HB 0.00 0.08 0.21 -0.04 2.12 2.37 1pjfA17 VAL 27 HG13 0.00 -0.03 0.12 -0.04 0.97 1.02 1pjfA17 VAL 27 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.91 1pjfA17 GLY 28 H -0.04 0.96 -0.05 -0.55 8.43 8.76 1pjfA17 GLY 28 HA2 -0.03 0.01 0.51 -0.51 4.01 3.98 1pjfA17 GLY 28 HA3 -0.04 0.07 0.31 -0.51 4.01 3.84 1pjfA17 ALA 29 H -0.15 0.26 -0.52 -0.55 8.40 7.45 1pjfA17 ALA 29 HA -0.15 0.07 0.63 -0.75 4.34 4.14 1pjfA17 ALA 29 HB3 -0.28 0.06 0.16 -0.04 1.41 1.30 1pjfA17 LEU 30 H -0.07 0.38 -0.17 -0.55 8.37 7.97 1pjfA17 LEU 30 HA -0.04 0.00 0.42 -0.75 4.35 3.98 1pjfA17 LEU 30 HB2 -0.03 0.22 0.16 -0.04 1.64 1.95 1pjfA17 LEU 30 HB3 -0.02 -0.08 0.07 -0.04 1.64 1.57 1pjfA17 LEU 30 HG -0.04 0.48 0.23 -0.04 1.64 2.28 1pjfA17 LEU 30 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.89 1pjfA17 LEU 30 HD23 -0.02 -0.03 0.06 -0.04 0.89 0.85 1pjfA17 VAL 31 H -0.04 0.29 -0.62 -0.55 8.24 7.31 1pjfA17 VAL 31 HA -0.02 0.01 0.35 -0.75 4.13 3.71 1pjfA17 VAL 31 HB -0.03 0.21 0.03 -0.04 2.12 2.29 1pjfA17 VAL 31 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1pjfA17 VAL 31 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 1pjfA17 ILE 32 H -0.04 0.48 -0.37 -0.55 8.25 7.77 1pjfA17 ILE 32 HA -0.02 0.03 0.44 -0.75 4.18 3.88 1pjfA17 ILE 32 HB -0.04 0.19 0.17 -0.04 1.89 2.17 1pjfA17 ILE 32 HG12 -0.03 -0.04 0.06 -0.04 1.49 1.44 1pjfA17 ILE 32 HG13 -0.04 0.03 0.12 -0.04 1.21 1.27 1pjfA17 ILE 32 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1pjfA17 ILE 32 HD13 -0.05 -0.00 0.07 -0.04 0.88 0.86 1pjfA17 LEU 33 H -0.03 0.30 -0.13 -0.55 8.37 7.96 1pjfA17 LEU 33 HA -0.02 0.03 0.44 -0.75 4.35 4.05 1pjfA17 LEU 33 HB2 -0.02 0.21 0.24 -0.04 1.64 2.02 1pjfA17 LEU 33 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.57 1pjfA17 LEU 33 HG -0.03 0.03 0.07 -0.04 1.64 1.67 1pjfA17 LEU 33 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 1pjfA17 LEU 33 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1pjfA17 ALA 34 H -0.02 0.57 -0.06 -0.55 8.40 8.35 1pjfA17 ALA 34 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 1pjfA17 ALA 34 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1pjfA17 VAL 35 H -0.01 0.49 -0.29 -0.55 8.24 7.88 1pjfA17 VAL 35 HA 0.00 -0.01 0.38 -0.75 4.13 3.75 1pjfA17 VAL 35 HB -0.00 0.22 0.20 -0.04 2.12 2.50 1pjfA17 VAL 35 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1pjfA17 VAL 35 HG23 -0.01 0.12 0.08 -0.04 0.95 1.11 1pjfA17 ALA 36 H 0.00 0.44 -0.25 -0.55 8.40 8.05 1pjfA17 ALA 36 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1pjfA17 ALA 36 HB3 -0.00 0.05 0.13 -0.04 1.41 1.55 1pjfA17 GLY 37 H 0.01 0.52 -0.07 -0.55 8.43 8.34 1pjfA17 GLY 37 HA2 0.04 0.01 0.39 -0.51 4.01 3.93 1pjfA17 GLY 37 HA3 0.02 0.07 0.36 -0.51 4.01 3.95 1pjfA17 LEU 38 H 0.03 0.59 -0.03 -0.55 8.37 8.40 1pjfA17 LEU 38 HA 0.03 -0.00 0.43 -0.75 4.35 4.05 1pjfA17 LEU 38 HB2 0.02 0.13 0.13 -0.04 1.64 1.88 1pjfA17 LEU 38 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1pjfA17 LEU 38 HG 0.01 0.05 0.08 -0.04 1.64 1.75 1pjfA17 LEU 38 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1pjfA17 LEU 38 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1pjfA17 ILE 39 H 0.04 0.47 -0.29 -0.55 8.25 7.92 1pjfA17 ILE 39 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 1pjfA17 ILE 39 HB 0.05 0.12 0.27 -0.04 1.89 2.29 1pjfA17 ILE 39 HG12 0.02 0.80 0.25 -0.04 1.49 2.52 1pjfA17 ILE 39 HG13 0.02 -0.12 -0.05 -0.04 1.21 1.02 1pjfA17 ILE 39 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.81 1pjfA17 ILE 39 HD13 0.01 -0.04 0.02 -0.04 0.88 0.83 1pjfA17 TYR 40 H 0.15 0.78 -0.07 -0.55 8.29 8.60 1pjfA17 TYR 40 HA -0.00 0.02 0.48 -0.75 4.56 4.30 1pjfA17 TYR 40 HB2 -0.00 0.00 0.11 -0.04 3.06 3.13 1pjfA17 TYR 40 HB3 -0.00 0.14 0.18 -0.04 2.98 3.26 1pjfA17 TYR 40 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 1pjfA17 TYR 40 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.78 1pjfA17 SER 41 H 0.11 0.58 -0.05 -0.55 8.46 8.56 1pjfA17 SER 41 HA -0.03 0.02 0.42 -0.75 4.49 4.15 1pjfA17 SER 41 HB2 0.03 0.10 0.23 -0.04 3.95 4.27 1pjfA17 SER 41 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1pjfA17 MET 42 H -0.01 0.73 -0.03 -0.55 8.47 8.61 1pjfA17 MET 42 HA -0.03 -0.02 0.43 -0.75 4.52 4.15 1pjfA17 MET 42 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 1pjfA17 MET 42 HB3 -0.01 0.08 0.14 -0.04 2.03 2.20 1pjfA17 MET 42 HG2 -0.02 0.11 -0.15 -0.04 2.63 2.52 1pjfA17 MET 42 HG3 -0.02 -0.07 0.05 -0.04 2.56 2.49 1pjfA17 MET 42 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1pjfA17 LEU 43 H -0.07 0.40 -0.22 -0.55 8.37 7.93 1pjfA17 LEU 43 HA -0.06 0.09 0.51 -0.75 4.35 4.13 1pjfA17 LEU 43 HB2 -0.10 0.03 0.23 -0.04 1.64 1.75 1pjfA17 LEU 43 HB3 -0.08 -0.08 0.03 -0.04 1.64 1.46 1pjfA17 LEU 43 HG -0.02 0.14 0.14 -0.04 1.64 1.86 1pjfA17 LEU 43 HD13 0.02 -0.05 -0.05 -0.04 0.93 0.81 1pjfA17 LEU 43 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1pjfA17 ARG 44 H -0.29 0.83 -0.01 -0.55 8.46 8.44 1pjfA17 ARG 44 HA -0.25 0.01 0.56 -0.75 4.34 3.90 1pjfA17 ARG 44 HB2 -1.30 -0.08 0.11 -0.04 1.90 0.59 1pjfA17 ARG 44 HB3 -0.50 -0.01 0.09 -0.04 1.80 1.34 1pjfA17 ARG 44 HG2 -0.25 -0.08 -0.04 -0.04 1.67 1.26 1pjfA17 ARG 44 HG3 -0.17 0.01 -0.11 -0.04 1.67 1.37 1pjfA17 ARG 44 HD2 -0.18 0.05 0.10 -0.04 3.22 3.15 1pjfA17 ARG 44 HD3 -0.29 -0.04 0.02 -0.04 3.22 2.87 1pjfA17 LYS 45 H -0.13 0.65 -0.08 -0.55 8.42 8.31 1pjfA17 LYS 45 HA -0.06 -0.06 0.51 -0.75 4.32 3.96 1pjfA17 LYS 45 HB2 -0.04 -0.13 0.15 -0.04 1.87 1.81 1pjfA17 LYS 45 HB3 -0.04 -0.04 0.17 -0.04 1.79 1.84 1pjfA17 LYS 45 HG2 -0.02 -0.02 -0.21 -0.04 1.46 1.16 1pjfA17 LYS 45 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 1pjfA17 LYS 45 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1pjfA17 LYS 45 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.54 1pjfA17 LYS 45 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1pjfA17 LYS 45 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1pjfA17 ALA 46 H -0.06 0.60 -0.24 -0.55 8.40 8.16 1pjfA17 ALA 46 HA -0.04 0.07 0.13 -0.75 4.34 3.74 1pjfA17 ALA 46 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37