============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 30 1.000 -2.847 10.260 1.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rqtA12 SER 1 HA 0.00 -0.06 0.16 -0.75 4.49 3.83 1rqtA12 SER 1 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1rqtA12 SER 1 HB3 0.00 0.02 0.15 -0.04 3.93 4.07 1rqtA12 ILE 2 H 0.00 0.16 -0.01 -0.55 8.25 7.86 1rqtA12 ILE 2 HA 0.00 0.22 0.85 -0.75 4.18 4.50 1rqtA12 ILE 2 HB 0.00 -0.02 0.19 -0.04 1.89 2.01 1rqtA12 ILE 2 HG12 0.00 0.07 -0.17 -0.04 1.49 1.35 1rqtA12 ILE 2 HG13 0.00 0.04 -0.05 -0.04 1.21 1.16 1rqtA12 ILE 2 HG23 0.00 -0.00 0.01 -0.04 0.93 0.90 1rqtA12 ILE 2 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1rqtA12 THR 3 H 0.00 0.25 -0.32 -0.55 8.28 7.66 1rqtA12 THR 3 HA -0.00 0.23 0.76 -0.75 4.39 4.62 1rqtA12 THR 3 HB -0.00 -0.07 0.09 -0.04 4.32 4.30 1rqtA12 THR 3 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.11 1rqtA12 LYS 4 H -0.00 0.20 0.16 -0.55 8.42 8.23 1rqtA12 LYS 4 HA -0.01 0.16 0.37 -0.75 4.32 4.09 1rqtA12 LYS 4 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.97 1rqtA12 LYS 4 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 1rqtA12 LYS 4 HG2 -0.01 0.05 0.04 -0.04 1.46 1.49 1rqtA12 LYS 4 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1rqtA12 LYS 4 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 1rqtA12 LYS 4 HD3 -0.01 -0.05 0.09 -0.04 1.68 1.68 1rqtA12 LYS 4 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.95 1rqtA12 LYS 4 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1rqtA12 ASP 5 H -0.00 0.10 -0.10 -0.55 8.40 7.84 1rqtA12 ASP 5 HA -0.00 0.11 0.35 -0.75 4.63 4.33 1rqtA12 ASP 5 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.68 1rqtA12 ASP 5 HB3 -0.00 0.07 -0.06 -0.04 2.70 2.67 1rqtA12 GLN 6 H -0.00 0.04 -0.39 -0.55 8.47 7.58 1rqtA12 GLN 6 HA -0.00 0.04 0.29 -0.75 4.36 3.93 1rqtA12 GLN 6 HB2 0.00 0.06 0.11 -0.04 2.15 2.28 1rqtA12 GLN 6 HB3 0.00 0.09 0.02 -0.04 2.02 2.09 1rqtA12 GLN 6 HG2 -0.00 -0.13 0.01 -0.04 2.40 2.24 1rqtA12 GLN 6 HG3 0.00 0.12 0.03 -0.04 2.39 2.50 1rqtA12 GLN 6 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 1rqtA12 GLN 6 HE22 0.00 0.02 0.01 -0.04 7.69 7.67 1rqtA12 ILE 7 H -0.00 0.34 -0.61 -0.55 8.25 7.43 1rqtA12 ILE 7 HA 0.00 0.09 0.52 -0.75 4.18 4.03 1rqtA12 ILE 7 HB -0.00 0.19 0.14 -0.04 1.89 2.18 1rqtA12 ILE 7 HG12 -0.00 0.23 -0.01 -0.04 1.49 1.66 1rqtA12 ILE 7 HG13 -0.00 -0.03 -0.04 -0.04 1.21 1.09 1rqtA12 ILE 7 HG23 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1rqtA12 ILE 7 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.73 1rqtA12 ILE 8 H -0.00 0.35 -0.03 -0.55 8.25 8.02 1rqtA12 ILE 8 HA -0.00 0.03 0.43 -0.75 4.18 3.89 1rqtA12 ILE 8 HB -0.00 0.17 0.23 -0.04 1.89 2.24 1rqtA12 ILE 8 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 1rqtA12 ILE 8 HG13 -0.01 0.17 0.10 -0.04 1.21 1.43 1rqtA12 ILE 8 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1rqtA12 ILE 8 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.81 1rqtA12 GLU 9 H -0.00 0.43 -0.20 -0.55 8.60 8.29 1rqtA12 GLU 9 HA -0.00 0.05 0.36 -0.75 4.29 3.94 1rqtA12 GLU 9 HB2 0.00 0.13 0.03 -0.04 2.09 2.21 1rqtA12 GLU 9 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1rqtA12 GLU 9 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.30 1rqtA12 GLU 9 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.26 1rqtA12 ALA 10 H 0.00 0.27 -0.80 -0.55 8.40 7.33 1rqtA12 ALA 10 HA 0.00 0.07 0.55 -0.75 4.34 4.21 1rqtA12 ALA 10 HB3 0.00 0.04 0.15 -0.04 1.41 1.57 1rqtA12 VAL 11 H 0.00 0.45 -0.06 -0.55 8.24 8.08 1rqtA12 VAL 11 HA 0.00 0.05 0.60 -0.75 4.13 4.03 1rqtA12 VAL 11 HB -0.00 0.14 0.17 -0.04 2.12 2.40 1rqtA12 VAL 11 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.89 1rqtA12 VAL 11 HG23 0.00 0.01 0.02 -0.04 0.95 0.93 1rqtA12 ALA 12 H 0.00 0.21 -0.39 -0.55 8.40 7.68 1rqtA12 ALA 12 HA 0.00 0.12 0.62 -0.75 4.34 4.33 1rqtA12 ALA 12 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1rqtA12 ALA 13 H 0.00 0.11 -0.71 -0.55 8.40 7.25 1rqtA12 ALA 13 HA 0.00 0.11 0.72 -0.75 4.34 4.42 1rqtA12 ALA 13 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 1rqtA12 MET 14 H 0.00 0.11 -0.21 -0.55 8.47 7.82 1rqtA12 MET 14 HA 0.00 0.13 0.74 -0.75 4.52 4.64 1rqtA12 MET 14 HB2 0.00 0.08 0.03 -0.04 2.15 2.22 1rqtA12 MET 14 HB3 0.00 -0.17 0.09 -0.04 2.03 1.91 1rqtA12 MET 14 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.53 1rqtA12 MET 14 HG3 0.00 0.17 0.03 -0.04 2.56 2.73 1rqtA12 MET 14 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1rqtA12 SER 15 H 0.00 0.04 0.15 -0.55 8.46 8.10 1rqtA12 SER 15 HA 0.00 0.26 0.52 -0.75 4.49 4.51 1rqtA12 SER 15 HB2 0.00 -0.19 0.12 -0.04 3.95 3.84 1rqtA12 SER 15 HB3 0.00 0.14 0.13 -0.04 3.93 4.17 1rqtA12 VAL 16 H 0.00 0.19 0.19 -0.55 8.24 8.07 1rqtA12 VAL 16 HA 0.00 0.20 0.42 -0.75 4.13 4.00 1rqtA12 VAL 16 HB 0.00 -0.06 0.17 -0.04 2.12 2.20 1rqtA12 VAL 16 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1rqtA12 VAL 16 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 1rqtA12 MET 17 H 0.00 0.11 -0.03 -0.55 8.47 8.01 1rqtA12 MET 17 HA 0.00 0.13 0.42 -0.75 4.52 4.32 1rqtA12 MET 17 HB2 0.00 -0.05 0.12 -0.04 2.15 2.18 1rqtA12 MET 17 HB3 0.00 0.07 -0.05 -0.04 2.03 2.02 1rqtA12 MET 17 HG2 0.00 -0.02 0.05 -0.04 2.63 2.61 1rqtA12 MET 17 HG3 0.00 0.06 0.04 -0.04 2.56 2.61 1rqtA12 MET 17 HE3 0.00 0.02 0.00 -0.04 2.10 2.08 1rqtA12 ASP 18 H 0.00 0.04 -0.28 -0.55 8.40 7.62 1rqtA12 ASP 18 HA 0.01 0.07 0.36 -0.75 4.63 4.31 1rqtA12 ASP 18 HB2 0.00 -0.10 0.13 -0.04 2.71 2.71 1rqtA12 ASP 18 HB3 0.00 0.16 0.01 -0.04 2.70 2.83 1rqtA12 VAL 19 H 0.00 0.33 -0.55 -0.55 8.24 7.48 1rqtA12 VAL 19 HA 0.01 0.04 0.51 -0.75 4.13 3.93 1rqtA12 VAL 19 HB 0.00 0.13 0.19 -0.04 2.12 2.40 1rqtA12 VAL 19 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.86 1rqtA12 VAL 19 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1rqtA12 VAL 20 H 0.01 0.40 -0.10 -0.55 8.24 8.00 1rqtA12 VAL 20 HA 0.01 0.02 0.42 -0.75 4.13 3.83 1rqtA12 VAL 20 HB 0.01 0.15 0.25 -0.04 2.12 2.49 1rqtA12 VAL 20 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 1rqtA12 VAL 20 HG23 0.00 0.00 -0.00 -0.04 0.95 0.91 1rqtA12 GLU 21 H 0.01 0.42 -0.24 -0.55 8.60 8.24 1rqtA12 GLU 21 HA 0.01 0.05 0.41 -0.75 4.29 4.00 1rqtA12 GLU 21 HB2 0.01 0.13 0.14 -0.04 2.09 2.33 1rqtA12 GLU 21 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 1rqtA12 GLU 21 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1rqtA12 GLU 21 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1rqtA12 LEU 22 H 0.01 0.37 -0.18 -0.55 8.37 8.03 1rqtA12 LEU 22 HA 0.02 0.01 0.41 -0.75 4.35 4.04 1rqtA12 LEU 22 HB2 0.01 0.07 0.18 -0.04 1.64 1.87 1rqtA12 LEU 22 HB3 0.01 0.09 0.24 -0.04 1.64 1.94 1rqtA12 LEU 22 HG 0.03 -0.06 -0.01 -0.04 1.64 1.56 1rqtA12 LEU 22 HD13 0.02 0.00 0.01 -0.04 0.93 0.91 1rqtA12 LEU 22 HD23 0.02 0.00 -0.07 -0.04 0.89 0.79 1rqtA12 ILE 23 H 0.02 0.70 0.03 -0.55 8.25 8.44 1rqtA12 ILE 23 HA 0.02 -0.02 0.34 -0.75 4.18 3.77 1rqtA12 ILE 23 HB 0.01 0.11 0.14 -0.04 1.89 2.10 1rqtA12 ILE 23 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 1rqtA12 ILE 23 HG13 0.01 -0.01 0.09 -0.04 1.21 1.26 1rqtA12 ILE 23 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1rqtA12 ILE 23 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1rqtA12 SER 24 H 0.02 0.49 -0.46 -0.55 8.46 7.97 1rqtA12 SER 24 HA 0.02 -0.03 0.31 -0.75 4.49 4.03 1rqtA12 SER 24 HB2 0.01 0.11 0.25 -0.04 3.95 4.28 1rqtA12 SER 24 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.82 1rqtA12 ALA 25 H 0.03 0.69 -0.08 -0.55 8.40 8.49 1rqtA12 ALA 25 HA 0.02 -0.02 0.43 -0.75 4.34 4.02 1rqtA12 ALA 25 HB3 0.03 0.04 0.15 -0.04 1.41 1.58 1rqtA12 MET 26 H 0.08 0.51 -0.03 -0.55 8.47 8.49 1rqtA12 MET 26 HA 0.26 -0.03 0.40 -0.75 4.52 4.39 1rqtA12 MET 26 HB2 0.09 0.17 0.14 -0.04 2.15 2.51 1rqtA12 MET 26 HB3 0.18 -0.03 -0.02 -0.04 2.03 2.12 1rqtA12 MET 26 HG2 0.34 -0.04 0.04 -0.04 2.63 2.92 1rqtA12 MET 26 HG3 0.12 0.07 0.05 -0.04 2.56 2.76 1rqtA12 MET 26 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07 1rqtA12 GLU 27 H 0.07 0.64 -0.19 -0.55 8.60 8.57 1rqtA12 GLU 27 HA 0.07 -0.03 0.22 -0.75 4.29 3.80 1rqtA12 GLU 27 HB2 0.04 0.18 0.16 -0.04 2.09 2.43 1rqtA12 GLU 27 HB3 0.03 -0.07 -0.10 -0.04 1.99 1.81 1rqtA12 GLU 27 HG2 0.03 0.03 -0.04 -0.04 2.34 2.31 1rqtA12 GLU 27 HG3 0.03 0.10 -0.00 -0.04 2.34 2.43 1rqtA12 GLU 28 H 0.04 0.49 -0.27 -0.55 8.60 8.31 1rqtA12 GLU 28 HA 0.02 0.03 0.50 -0.75 4.29 4.09 1rqtA12 GLU 28 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1rqtA12 GLU 28 HB3 0.01 0.06 0.14 -0.04 1.99 2.15 1rqtA12 GLU 28 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 1rqtA12 GLU 28 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1rqtA12 LYS 29 H 0.02 0.74 0.13 -0.55 8.42 8.75 1rqtA12 LYS 29 HA -0.09 0.01 0.40 -0.75 4.32 3.88 1rqtA12 LYS 29 HB2 -0.09 -0.02 0.09 -0.04 1.87 1.81 1rqtA12 LYS 29 HB3 -0.11 -0.05 0.19 -0.04 1.79 1.78 1rqtA12 LYS 29 HG2 -0.50 -0.05 -0.03 -0.04 1.46 0.84 1rqtA12 LYS 29 HG3 -0.59 0.05 -0.26 -0.04 1.46 0.62 1rqtA12 LYS 29 HD2 -0.15 0.02 0.04 -0.04 1.69 1.56 1rqtA12 LYS 29 HD3 -0.14 -0.03 0.00 -0.04 1.68 1.47 1rqtA12 LYS 29 HE2 -0.25 -0.02 -0.03 -0.04 2.99 2.65 1rqtA12 LYS 29 HE3 -0.22 0.02 -0.03 -0.04 2.99 2.71 1rqtA12 PHE 30 H 0.16 0.53 0.08 -0.55 8.34 8.57 1rqtA12 PHE 30 HA 0.00 0.05 0.43 -0.75 4.62 4.35 1rqtA12 PHE 30 HB2 0.00 0.10 -0.02 -0.04 3.15 3.19 1rqtA12 PHE 30 HB3 0.00 -0.03 0.04 -0.04 3.06 3.03 1rqtA12 PHE 30 HD2 0.00 0.03 0.06 -0.04 7.28 7.34 1rqtA12 PHE 30 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.31 1rqtA12 PHE 30 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.24 1rqtA12 GLY 31 H 0.07 0.07 -1.23 -0.55 8.43 6.80 1rqtA12 GLY 31 HA2 0.04 0.08 0.41 -0.51 4.01 4.03 1rqtA12 GLY 31 HA3 0.04 -0.03 0.33 -0.51 4.01 3.84 1rqtA12 VAL 32 H 0.09 0.29 -0.18 -0.55 8.24 7.88 1rqtA12 VAL 32 HA 0.04 0.23 0.86 -0.75 4.13 4.50 1rqtA12 VAL 32 HB 0.06 0.09 -0.11 -0.04 2.12 2.11 1rqtA12 VAL 32 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 1rqtA12 VAL 32 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.91 1rqtA12 SER 33 H 0.03 0.28 -0.34 -0.55 8.46 7.88 1rqtA12 SER 33 HA 0.02 0.16 0.86 -0.75 4.49 4.77 1rqtA12 SER 33 HB2 0.01 -0.08 -0.04 -0.04 3.95 3.80 1rqtA12 SER 33 HB3 0.02 0.03 -0.08 -0.04 3.93 3.86 1rqtA12 ALA 34 H 0.01 0.14 -0.05 -0.55 8.40 7.95 1rqtA12 ALA 34 HA 0.01 0.04 0.40 -0.75 4.34 4.02 1rqtA12 ALA 34 HB3 0.01 0.07 -0.01 -0.04 1.41 1.44 1rqtA12 ALA 35 H 0.01 0.14 -0.11 -0.55 8.40 7.88 1rqtA12 ALA 35 HA 0.00 0.13 0.50 -0.75 4.34 4.22 1rqtA12 ALA 35 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41 1rqtA12 ALA 36 H 0.00 0.16 0.02 -0.55 8.40 8.03 1rqtA12 ALA 36 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 1rqtA12 ALA 36 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1rqtA12 ALA 37 H 0.00 0.03 0.18 -0.55 8.40 8.06 1rqtA12 ALA 37 HA 0.00 0.09 0.29 -0.75 4.34 3.97 1rqtA12 ALA 37 HB3 0.00 0.07 -0.03 -0.04 1.41 1.41