============================================================================= 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 -2.780 9.845 1.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rqtA9 SER 1 HA 0.00 -0.06 0.16 -0.75 4.49 3.83 1rqtA9 SER 1 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1rqtA9 SER 1 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1rqtA9 ILE 2 H 0.00 0.16 -0.01 -0.55 8.25 7.86 1rqtA9 ILE 2 HA 0.00 0.22 0.85 -0.75 4.18 4.50 1rqtA9 ILE 2 HB 0.00 -0.02 0.18 -0.04 1.89 2.01 1rqtA9 ILE 2 HG12 0.00 0.07 -0.17 -0.04 1.49 1.35 1rqtA9 ILE 2 HG13 0.00 0.04 -0.05 -0.04 1.21 1.16 1rqtA9 ILE 2 HG23 0.01 -0.00 0.01 -0.04 0.93 0.90 1rqtA9 ILE 2 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1rqtA9 THR 3 H 0.00 0.24 -0.34 -0.55 8.28 7.63 1rqtA9 THR 3 HA -0.00 0.22 0.71 -0.75 4.39 4.57 1rqtA9 THR 3 HB -0.00 -0.07 0.10 -0.04 4.32 4.31 1rqtA9 THR 3 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.13 1rqtA9 LYS 4 H -0.00 0.20 0.17 -0.55 8.42 8.23 1rqtA9 LYS 4 HA -0.00 0.16 0.37 -0.75 4.32 4.09 1rqtA9 LYS 4 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.98 1rqtA9 LYS 4 HB3 -0.01 0.05 0.00 -0.04 1.79 1.79 1rqtA9 LYS 4 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 1rqtA9 LYS 4 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1rqtA9 LYS 4 HD2 -0.00 0.07 0.01 -0.04 1.69 1.73 1rqtA9 LYS 4 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.56 1rqtA9 LYS 4 HE2 -0.00 -0.11 0.12 -0.04 2.99 2.96 1rqtA9 LYS 4 HE3 -0.00 0.03 0.05 -0.04 2.99 3.03 1rqtA9 ASP 5 H -0.00 0.08 -0.12 -0.55 8.40 7.81 1rqtA9 ASP 5 HA -0.00 0.12 0.36 -0.75 4.63 4.35 1rqtA9 ASP 5 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.69 1rqtA9 ASP 5 HB3 -0.00 0.07 -0.05 -0.04 2.70 2.68 1rqtA9 GLN 6 H -0.00 0.04 -0.31 -0.55 8.47 7.65 1rqtA9 GLN 6 HA -0.00 0.04 0.30 -0.75 4.36 3.95 1rqtA9 GLN 6 HB2 -0.00 -0.10 0.09 -0.04 2.15 2.10 1rqtA9 GLN 6 HB3 0.00 0.10 -0.01 -0.04 2.02 2.08 1rqtA9 GLN 6 HG2 0.00 0.21 0.08 -0.04 2.40 2.64 1rqtA9 GLN 6 HG3 -0.00 0.01 0.06 -0.04 2.39 2.42 1rqtA9 GLN 6 HE21 0.00 0.10 0.01 -0.04 6.97 7.04 1rqtA9 GLN 6 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1rqtA9 ILE 7 H -0.00 0.28 -0.69 -0.55 8.25 7.29 1rqtA9 ILE 7 HA -0.00 0.08 0.48 -0.75 4.18 3.98 1rqtA9 ILE 7 HB -0.00 0.21 0.15 -0.04 1.89 2.21 1rqtA9 ILE 7 HG12 0.00 -0.02 -0.04 -0.04 1.49 1.38 1rqtA9 ILE 7 HG13 0.00 0.09 -0.10 -0.04 1.21 1.16 1rqtA9 ILE 7 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1rqtA9 ILE 7 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1rqtA9 ILE 8 H -0.00 0.38 -0.07 -0.55 8.25 8.01 1rqtA9 ILE 8 HA -0.01 0.03 0.45 -0.75 4.18 3.90 1rqtA9 ILE 8 HB -0.00 0.15 0.23 -0.04 1.89 2.23 1rqtA9 ILE 8 HG12 -0.01 0.26 0.16 -0.04 1.49 1.86 1rqtA9 ILE 8 HG13 -0.01 -0.07 0.04 -0.04 1.21 1.13 1rqtA9 ILE 8 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1rqtA9 ILE 8 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1rqtA9 GLU 9 H -0.00 0.40 -0.15 -0.55 8.60 8.31 1rqtA9 GLU 9 HA -0.00 0.05 0.34 -0.75 4.29 3.93 1rqtA9 GLU 9 HB2 -0.00 0.12 0.02 -0.04 2.09 2.18 1rqtA9 GLU 9 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 1rqtA9 GLU 9 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1rqtA9 GLU 9 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 1rqtA9 ALA 10 H -0.00 0.21 -0.93 -0.55 8.40 7.13 1rqtA9 ALA 10 HA 0.00 0.08 0.51 -0.75 4.34 4.17 1rqtA9 ALA 10 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 1rqtA9 VAL 11 H -0.00 0.47 0.02 -0.55 8.24 8.18 1rqtA9 VAL 11 HA 0.00 0.02 0.50 -0.75 4.13 3.90 1rqtA9 VAL 11 HB -0.00 0.16 0.19 -0.04 2.12 2.42 1rqtA9 VAL 11 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1rqtA9 VAL 11 HG23 -0.00 0.02 0.05 -0.04 0.95 0.97 1rqtA9 ALA 12 H -0.00 0.28 -0.39 -0.55 8.40 7.74 1rqtA9 ALA 12 HA -0.00 0.10 0.52 -0.75 4.34 4.21 1rqtA9 ALA 12 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1rqtA9 ALA 13 H 0.00 0.18 -0.87 -0.55 8.40 7.17 1rqtA9 ALA 13 HA 0.00 0.10 0.78 -0.75 4.34 4.47 1rqtA9 ALA 13 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 1rqtA9 MET 14 H 0.00 0.16 -0.16 -0.55 8.47 7.93 1rqtA9 MET 14 HA 0.00 0.11 0.70 -0.75 4.52 4.58 1rqtA9 MET 14 HB2 0.00 0.10 0.05 -0.04 2.15 2.26 1rqtA9 MET 14 HB3 0.00 -0.18 0.12 -0.04 2.03 1.94 1rqtA9 MET 14 HG2 0.00 -0.06 0.01 -0.04 2.63 2.54 1rqtA9 MET 14 HG3 0.00 0.02 -0.07 -0.04 2.56 2.47 1rqtA9 MET 14 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.01 1rqtA9 SER 15 H 0.00 0.04 0.17 -0.55 8.46 8.12 1rqtA9 SER 15 HA 0.00 0.26 0.54 -0.75 4.49 4.53 1rqtA9 SER 15 HB2 0.00 -0.19 0.11 -0.04 3.95 3.83 1rqtA9 SER 15 HB3 0.00 0.14 0.13 -0.04 3.93 4.17 1rqtA9 VAL 16 H 0.00 0.21 0.19 -0.55 8.24 8.09 1rqtA9 VAL 16 HA 0.00 0.18 0.40 -0.75 4.13 3.96 1rqtA9 VAL 16 HB 0.00 -0.04 0.15 -0.04 2.12 2.18 1rqtA9 VAL 16 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1rqtA9 VAL 16 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 1rqtA9 MET 17 H 0.00 0.10 -0.13 -0.55 8.47 7.90 1rqtA9 MET 17 HA 0.00 0.11 0.40 -0.75 4.52 4.28 1rqtA9 MET 17 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1rqtA9 MET 17 HB3 0.00 0.07 -0.05 -0.04 2.03 2.01 1rqtA9 MET 17 HG2 0.00 0.06 0.03 -0.04 2.63 2.69 1rqtA9 MET 17 HG3 0.00 0.03 0.06 -0.04 2.56 2.61 1rqtA9 MET 17 HE3 0.00 0.03 0.01 -0.04 2.10 2.09 1rqtA9 ASP 18 H 0.00 0.10 -0.27 -0.55 8.40 7.69 1rqtA9 ASP 18 HA 0.01 0.05 0.35 -0.75 4.63 4.28 1rqtA9 ASP 18 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 1rqtA9 ASP 18 HB3 0.00 0.19 0.07 -0.04 2.70 2.92 1rqtA9 VAL 19 H 0.00 0.33 -0.48 -0.55 8.24 7.54 1rqtA9 VAL 19 HA 0.00 0.05 0.53 -0.75 4.13 3.96 1rqtA9 VAL 19 HB 0.00 0.12 0.16 -0.04 2.12 2.35 1rqtA9 VAL 19 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1rqtA9 VAL 19 HG23 0.00 0.06 -0.05 -0.04 0.95 0.91 1rqtA9 VAL 20 H 0.00 0.39 -0.11 -0.55 8.24 7.97 1rqtA9 VAL 20 HA 0.00 0.06 0.51 -0.75 4.13 3.95 1rqtA9 VAL 20 HB 0.00 0.08 0.27 -0.04 2.12 2.44 1rqtA9 VAL 20 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1rqtA9 VAL 20 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1rqtA9 GLU 21 H 0.01 0.63 0.06 -0.55 8.60 8.74 1rqtA9 GLU 21 HA 0.01 0.04 0.36 -0.75 4.29 3.94 1rqtA9 GLU 21 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1rqtA9 GLU 21 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 1rqtA9 GLU 21 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1rqtA9 GLU 21 HG3 0.01 -0.02 0.00 -0.04 2.34 2.28 1rqtA9 LEU 22 H 0.01 0.43 -0.36 -0.55 8.37 7.91 1rqtA9 LEU 22 HA 0.02 0.00 0.40 -0.75 4.35 4.02 1rqtA9 LEU 22 HB2 0.01 0.13 0.19 -0.04 1.64 1.92 1rqtA9 LEU 22 HB3 0.01 0.04 0.23 -0.04 1.64 1.88 1rqtA9 LEU 22 HG 0.01 0.01 0.02 -0.04 1.64 1.64 1rqtA9 LEU 22 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 1rqtA9 LEU 22 HD23 0.04 -0.03 0.02 -0.04 0.89 0.87 1rqtA9 ILE 23 H 0.01 0.61 -0.00 -0.55 8.25 8.32 1rqtA9 ILE 23 HA 0.01 -0.04 0.34 -0.75 4.18 3.74 1rqtA9 ILE 23 HB 0.01 0.14 0.21 -0.04 1.89 2.21 1rqtA9 ILE 23 HG12 0.00 0.09 0.17 -0.04 1.49 1.71 1rqtA9 ILE 23 HG13 -0.00 -0.03 0.06 -0.04 1.21 1.19 1rqtA9 ILE 23 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1rqtA9 ILE 23 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.83 1rqtA9 SER 24 H 0.02 0.65 -0.37 -0.55 8.46 8.22 1rqtA9 SER 24 HA 0.02 -0.03 0.33 -0.75 4.49 4.06 1rqtA9 SER 24 HB2 0.01 0.10 0.17 -0.04 3.95 4.19 1rqtA9 SER 24 HB3 0.01 -0.06 -0.02 -0.04 3.93 3.82 1rqtA9 ALA 25 H 0.03 0.64 -0.11 -0.55 8.40 8.42 1rqtA9 ALA 25 HA 0.03 -0.01 0.49 -0.75 4.34 4.09 1rqtA9 ALA 25 HB3 0.03 0.00 0.18 -0.04 1.41 1.59 1rqtA9 MET 26 H 0.08 0.53 0.08 -0.55 8.47 8.62 1rqtA9 MET 26 HA 0.28 -0.05 0.35 -0.75 4.52 4.34 1rqtA9 MET 26 HB2 0.07 0.12 0.09 -0.04 2.15 2.39 1rqtA9 MET 26 HB3 0.13 -0.03 -0.01 -0.04 2.03 2.09 1rqtA9 MET 26 HG2 0.32 -0.03 0.04 -0.04 2.63 2.92 1rqtA9 MET 26 HG3 0.12 0.04 0.06 -0.04 2.56 2.73 1rqtA9 MET 26 HE3 -0.23 0.00 -0.02 -0.04 2.10 1.81 1rqtA9 GLU 27 H 0.07 0.63 -0.45 -0.55 8.60 8.30 1rqtA9 GLU 27 HA 0.07 -0.06 0.23 -0.75 4.29 3.77 1rqtA9 GLU 27 HB2 0.03 0.21 0.15 -0.04 2.09 2.45 1rqtA9 GLU 27 HB3 0.03 -0.06 -0.09 -0.04 1.99 1.84 1rqtA9 GLU 27 HG2 0.02 0.01 -0.06 -0.04 2.34 2.27 1rqtA9 GLU 27 HG3 0.02 0.09 -0.02 -0.04 2.34 2.39 1rqtA9 GLU 28 H 0.05 0.53 -0.13 -0.55 8.60 8.50 1rqtA9 GLU 28 HA 0.03 0.05 0.53 -0.75 4.29 4.14 1rqtA9 GLU 28 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 1rqtA9 GLU 28 HB3 0.01 0.03 0.17 -0.04 1.99 2.16 1rqtA9 GLU 28 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1rqtA9 GLU 28 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1rqtA9 LYS 29 H 0.04 0.56 0.05 -0.55 8.42 8.52 1rqtA9 LYS 29 HA -0.07 0.02 0.36 -0.75 4.32 3.87 1rqtA9 LYS 29 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.80 1rqtA9 LYS 29 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.82 1rqtA9 LYS 29 HG2 -0.39 -0.05 -0.03 -0.04 1.46 0.94 1rqtA9 LYS 29 HG3 -0.59 0.06 -0.26 -0.04 1.46 0.62 1rqtA9 LYS 29 HD2 -0.12 -0.00 0.03 -0.04 1.69 1.56 1rqtA9 LYS 29 HD3 -0.15 -0.04 -0.01 -0.04 1.68 1.44 1rqtA9 LYS 29 HE2 -0.26 -0.02 -0.05 -0.04 2.99 2.62 1rqtA9 LYS 29 HE3 -0.18 0.06 -0.00 -0.04 2.99 2.82 1rqtA9 PHE 30 H 0.24 0.54 0.06 -0.55 8.34 8.63 1rqtA9 PHE 30 HA 0.00 0.05 0.40 -0.75 4.62 4.31 1rqtA9 PHE 30 HB2 0.00 0.13 0.00 -0.04 3.15 3.24 1rqtA9 PHE 30 HB3 0.00 -0.04 0.03 -0.04 3.06 3.01 1rqtA9 PHE 30 HD2 0.00 0.04 0.07 -0.04 7.28 7.35 1rqtA9 PHE 30 HE2 0.00 -0.03 -0.00 -0.04 7.38 7.31 1rqtA9 PHE 30 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1rqtA9 GLY 31 H 0.08 0.09 -1.20 -0.55 8.43 6.85 1rqtA9 GLY 31 HA2 0.05 0.11 0.40 -0.51 4.01 4.05 1rqtA9 GLY 31 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 1rqtA9 VAL 32 H 0.09 0.30 -0.19 -0.55 8.24 7.89 1rqtA9 VAL 32 HA 0.04 0.20 0.84 -0.75 4.13 4.46 1rqtA9 VAL 32 HB 0.06 0.10 -0.14 -0.04 2.12 2.11 1rqtA9 VAL 32 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 1rqtA9 VAL 32 HG23 -0.00 -0.03 0.03 -0.04 0.95 0.91 1rqtA9 SER 33 H 0.03 0.32 -0.48 -0.55 8.46 7.79 1rqtA9 SER 33 HA 0.01 0.10 0.80 -0.75 4.49 4.65 1rqtA9 SER 33 HB2 0.02 0.03 -0.20 -0.04 3.95 3.76 1rqtA9 SER 33 HB3 0.02 0.04 0.09 -0.04 3.93 4.03 1rqtA9 ALA 34 H 0.01 0.16 -0.28 -0.55 8.40 7.74 1rqtA9 ALA 34 HA 0.01 0.07 0.54 -0.75 4.34 4.20 1rqtA9 ALA 34 HB3 0.01 0.06 -0.04 -0.04 1.41 1.39 1rqtA9 ALA 35 H 0.00 0.12 0.02 -0.55 8.40 8.00 1rqtA9 ALA 35 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 1rqtA9 ALA 35 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 1rqtA9 ALA 36 H 0.00 -0.02 -0.07 -0.55 8.40 7.76 1rqtA9 ALA 36 HA -0.00 0.04 0.23 -0.75 4.34 3.86 1rqtA9 ALA 36 HB3 -0.00 0.00 0.04 -0.04 1.41 1.40 1rqtA9 ALA 37 H -0.00 0.04 0.07 -0.55 8.40 7.96 1rqtA9 ALA 37 HA -0.00 0.22 0.63 -0.75 4.34 4.43 1rqtA9 ALA 37 HB3 -0.00 0.05 0.01 -0.04 1.41 1.43