============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 4.879 3.240 5.187 -99.200 -91.000 TYR 11 0.840 2.874 -1.719 -5.147 -99.200 -91.000 HIS 22 0.900 -1.540 -1.660 -4.441 -99.200 -91.000 PHE 26 1.000 -7.322 1.579 4.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvyA7 SER 1 HA -0.09 0.00 0.21 -0.75 4.49 3.86 2jvyA7 SER 1 HB2 -0.07 -0.04 0.02 -0.04 3.95 3.82 2jvyA7 SER 1 HB3 -0.06 0.01 -0.01 -0.04 3.93 3.83 2jvyA7 SER 2 H -0.15 0.21 0.02 -0.55 8.46 7.99 2jvyA7 SER 2 HA -0.34 0.16 0.70 -0.75 4.49 4.26 2jvyA7 SER 2 HB2 -0.18 0.04 0.17 -0.04 3.95 3.93 2jvyA7 SER 2 HB3 -0.31 -0.05 0.14 -0.04 3.93 3.67 2jvyA7 ASP 3 H -0.29 0.38 -0.74 -0.55 8.40 7.20 2jvyA7 ASP 3 HA -0.30 0.07 0.45 -0.75 4.63 4.10 2jvyA7 ASP 3 HB2 -0.16 0.02 0.01 -0.04 2.71 2.54 2jvyA7 ASP 3 HB3 -0.15 -0.04 -0.23 -0.04 2.70 2.24 2jvyA7 PHE 4 H -0.20 0.58 0.25 -0.55 8.34 8.42 2jvyA7 PHE 4 HA -0.04 0.12 0.75 -0.75 4.62 4.69 2jvyA7 PHE 4 HB2 -0.03 -0.02 0.12 -0.04 3.15 3.18 2jvyA7 PHE 4 HB3 -0.04 0.02 -0.02 -0.04 3.06 2.98 2jvyA7 PHE 4 HD2 -0.02 -0.02 -0.28 -0.04 7.28 6.92 2jvyA7 PHE 4 HE2 -0.01 -0.10 -0.04 -0.04 7.38 7.19 2jvyA7 PHE 4 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 2jvyA7 CYS 5 H 0.05 0.20 0.14 -0.55 8.50 8.35 2jvyA7 CYS 5 HA -0.05 0.02 0.88 -0.75 4.58 4.68 2jvyA7 CYS 5 HB2 -0.00 -0.01 -0.03 -0.04 2.97 2.88 2jvyA7 CYS 5 HB3 -0.02 0.13 -0.13 -0.04 2.97 2.90 2jvyA7 CYS 6 H 0.03 0.72 0.24 -0.55 8.50 8.94 2jvyA7 CYS 6 HA 0.06 0.15 0.69 -0.75 4.58 4.73 2jvyA7 CYS 6 HB2 0.28 0.03 0.06 -0.04 2.97 3.30 2jvyA7 CYS 6 HB3 0.23 -0.10 0.14 -0.04 2.97 3.20 2jvyA7 PRO 7 HA 0.03 0.12 0.18 -0.51 4.44 4.26 2jvyA7 PRO 7 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 2jvyA7 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2jvyA7 PRO 7 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.00 2jvyA7 PRO 7 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 2jvyA7 PRO 7 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 2jvyA7 PRO 7 HD3 -0.02 0.36 0.31 -0.04 3.65 4.27 2jvyA7 LYS 8 H 0.06 0.04 -0.51 -0.55 8.42 7.45 2jvyA7 LYS 8 HA 0.04 0.21 0.82 -0.75 4.32 4.64 2jvyA7 LYS 8 HB2 0.06 0.01 0.00 -0.04 1.87 1.90 2jvyA7 LYS 8 HB3 0.05 0.01 0.16 -0.04 1.79 1.97 2jvyA7 LYS 8 HG2 0.05 -0.08 -0.10 -0.04 1.46 1.30 2jvyA7 LYS 8 HG3 0.07 -0.01 0.01 -0.04 1.46 1.49 2jvyA7 LYS 8 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 2jvyA7 LYS 8 HD3 0.04 0.11 -0.32 -0.04 1.68 1.47 2jvyA7 LYS 8 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 2jvyA7 LYS 8 HE3 0.05 -0.07 -0.09 -0.04 2.99 2.84 2jvyA7 CYS 9 H 0.08 0.49 -0.26 -0.55 8.50 8.27 2jvyA7 CYS 9 HA 0.08 0.18 0.70 -0.75 4.58 4.79 2jvyA7 CYS 9 HB2 0.29 0.02 0.04 -0.04 2.97 3.27 2jvyA7 CYS 9 HB3 0.21 -0.22 0.22 -0.04 2.97 3.13 2jvyA7 GLN 10 H 0.11 0.12 0.16 -0.55 8.47 8.31 2jvyA7 GLN 10 HA 0.04 0.28 0.86 -0.75 4.36 4.77 2jvyA7 GLN 10 HB2 0.03 0.01 0.13 -0.04 2.15 2.27 2jvyA7 GLN 10 HB3 0.04 0.03 -0.00 -0.04 2.02 2.05 2jvyA7 GLN 10 HG2 0.09 -0.01 -0.09 -0.04 2.40 2.34 2jvyA7 GLN 10 HG3 0.05 0.01 -0.03 -0.04 2.39 2.38 2jvyA7 GLN 10 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 2jvyA7 GLN 10 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.69 2jvyA7 TYR 11 H 0.15 -0.01 -0.03 -0.55 8.29 7.86 2jvyA7 TYR 11 HA -0.08 0.09 0.48 -0.75 4.56 4.30 2jvyA7 TYR 11 HB2 -0.14 0.00 0.07 -0.04 3.06 2.96 2jvyA7 TYR 11 HB3 -0.47 -0.03 0.09 -0.04 2.98 2.53 2jvyA7 TYR 11 HD2 -0.39 -0.04 -0.12 -0.04 7.15 6.56 2jvyA7 TYR 11 HE2 -0.10 -0.04 -0.12 -0.04 6.85 6.55 2jvyA7 GLN 12 H -0.51 0.20 0.18 -0.55 8.47 7.79 2jvyA7 GLN 12 HA -0.23 0.09 0.87 -0.75 4.36 4.33 2jvyA7 GLN 12 HB2 -0.15 0.06 -0.08 -0.04 2.15 1.94 2jvyA7 GLN 12 HB3 -0.24 -0.01 0.10 -0.04 2.02 1.83 2jvyA7 GLN 12 HG2 -0.21 -0.04 -0.57 -0.04 2.40 1.55 2jvyA7 GLN 12 HG3 -0.14 0.02 -0.38 -0.04 2.39 1.84 2jvyA7 GLN 12 HE21 -0.14 -0.03 -0.11 -0.04 6.97 6.64 2jvyA7 GLN 12 HE22 -0.10 0.01 -0.07 -0.04 7.69 7.49 2jvyA7 ALA 13 H -0.16 0.72 0.14 -0.55 8.40 8.55 2jvyA7 ALA 13 HA -0.23 0.20 0.93 -0.75 4.34 4.48 2jvyA7 ALA 13 HB3 0.15 0.01 0.05 -0.04 1.41 1.59 2jvyA7 PRO 14 HA -0.13 0.07 0.31 -0.51 4.44 4.19 2jvyA7 PRO 14 HB2 -0.05 0.02 0.09 -0.04 2.28 2.31 2jvyA7 PRO 14 HB3 -0.08 0.05 0.05 -0.04 2.02 2.00 2jvyA7 PRO 14 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 2jvyA7 PRO 14 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 2jvyA7 PRO 14 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 2jvyA7 PRO 14 HD3 -0.15 0.30 0.17 -0.04 3.65 3.93 2jvyA7 ASP 15 H 0.08 0.11 -0.74 -0.55 8.40 7.31 2jvyA7 ASP 15 HA 0.17 0.24 0.60 -0.75 4.63 4.89 2jvyA7 ASP 15 HB2 0.05 0.18 -0.13 -0.04 2.71 2.77 2jvyA7 ASP 15 HB3 0.08 -0.14 -0.02 -0.04 2.70 2.58 2jvyA7 MET 16 H 0.23 0.22 0.17 -0.55 8.47 8.54 2jvyA7 MET 16 HA -0.08 0.16 0.40 -0.75 4.52 4.25 2jvyA7 MET 16 HB2 -0.13 0.08 0.13 -0.04 2.15 2.19 2jvyA7 MET 16 HB3 -0.02 -0.01 0.11 -0.04 2.03 2.07 2jvyA7 MET 16 HG2 -0.14 -0.02 -0.08 -0.04 2.63 2.34 2jvyA7 MET 16 HG3 -0.49 0.04 0.05 -0.04 2.56 2.12 2jvyA7 MET 16 HE3 -0.12 0.01 -0.02 -0.04 2.10 1.93 2jvyA7 ASP 17 H 0.06 0.08 -0.08 -0.55 8.40 7.92 2jvyA7 ASP 17 HA 0.02 0.13 0.34 -0.75 4.63 4.37 2jvyA7 ASP 17 HB2 0.05 -0.05 0.09 -0.04 2.71 2.76 2jvyA7 ASP 17 HB3 0.04 0.08 -0.05 -0.04 2.70 2.73 2jvyA7 THR 18 H 0.08 0.06 -0.24 -0.55 8.28 7.64 2jvyA7 THR 18 HA 0.08 0.09 0.32 -0.75 4.39 4.14 2jvyA7 THR 18 HB 0.14 0.05 0.03 -0.04 4.32 4.49 2jvyA7 THR 18 HG23 0.17 0.02 -0.03 -0.04 1.22 1.35 2jvyA7 LEU 19 H 0.12 0.28 -0.36 -0.55 8.37 7.86 2jvyA7 LEU 19 HA 0.20 0.04 0.40 -0.75 4.35 4.23 2jvyA7 LEU 19 HB2 0.14 0.11 0.12 -0.04 1.64 1.96 2jvyA7 LEU 19 HB3 0.02 0.10 0.14 -0.04 1.64 1.86 2jvyA7 LEU 19 HG 0.00 -0.04 -0.27 -0.04 1.64 1.30 2jvyA7 LEU 19 HD13 0.13 0.03 -0.18 -0.04 0.93 0.87 2jvyA7 LEU 19 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 2jvyA7 GLN 20 H 0.04 0.52 -0.11 -0.55 8.47 8.36 2jvyA7 GLN 20 HA 0.04 0.02 0.30 -0.75 4.36 3.97 2jvyA7 GLN 20 HB2 -0.00 0.04 0.12 -0.04 2.15 2.27 2jvyA7 GLN 20 HB3 0.03 0.06 0.13 -0.04 2.02 2.21 2jvyA7 GLN 20 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.35 2jvyA7 GLN 20 HG3 0.07 0.03 -0.08 -0.04 2.39 2.37 2jvyA7 GLN 20 HE21 0.14 0.03 0.01 -0.04 6.97 7.11 2jvyA7 GLN 20 HE22 0.39 -0.02 -0.01 -0.04 7.69 8.01 2jvyA7 ILE 21 H 0.07 0.44 -0.23 -0.55 8.25 7.98 2jvyA7 ILE 21 HA 0.04 0.08 0.52 -0.75 4.18 4.06 2jvyA7 ILE 21 HB 0.05 0.04 0.07 -0.04 1.89 2.01 2jvyA7 ILE 21 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.45 2jvyA7 ILE 21 HG13 0.04 0.27 0.07 -0.04 1.21 1.55 2jvyA7 ILE 21 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 2jvyA7 ILE 21 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.78 2jvyA7 HIS 22 H 0.14 0.38 -0.23 -0.55 8.41 8.15 2jvyA7 HIS 22 HA -0.07 0.02 0.47 -0.75 4.63 4.30 2jvyA7 HIS 22 HB2 -0.16 -0.05 0.08 -0.04 3.26 3.10 2jvyA7 HIS 22 HB3 0.04 0.05 0.23 -0.04 3.20 3.48 2jvyA7 HIS 22 HD2 0.07 0.01 -0.12 -0.04 6.97 6.88 2jvyA7 HIS 22 HE1 -0.12 -0.04 -0.01 -0.04 7.75 7.53 2jvyA7 VAL 23 H 0.12 0.76 -0.01 -0.55 8.24 8.56 2jvyA7 VAL 23 HA -0.11 0.01 0.32 -0.75 4.13 3.60 2jvyA7 VAL 23 HB 0.08 -0.05 0.02 -0.04 2.12 2.14 2jvyA7 VAL 23 HG13 0.04 0.04 -0.15 -0.04 0.97 0.86 2jvyA7 VAL 23 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.78 2jvyA7 MET 24 H 0.06 0.32 -0.40 -0.55 8.47 7.90 2jvyA7 MET 24 HA 0.04 0.03 0.35 -0.75 4.52 4.20 2jvyA7 MET 24 HB2 -0.01 0.12 0.21 -0.04 2.15 2.43 2jvyA7 MET 24 HB3 -0.01 -0.10 0.06 -0.04 2.03 1.94 2jvyA7 MET 24 HG2 -0.02 -0.06 0.00 -0.04 2.63 2.51 2jvyA7 MET 24 HG3 -0.06 0.19 -0.46 -0.04 2.56 2.19 2jvyA7 MET 24 HE3 -0.10 0.06 0.02 -0.04 2.10 2.03 2jvyA7 GLU 25 H 0.05 0.61 0.44 -0.55 8.60 9.16 2jvyA7 GLU 25 HA -0.16 0.11 0.80 -0.75 4.29 4.29 2jvyA7 GLU 25 HB2 -0.11 -0.04 0.02 -0.04 2.09 1.92 2jvyA7 GLU 25 HB3 -0.06 0.02 -0.10 -0.04 1.99 1.81 2jvyA7 GLU 25 HG2 -0.01 0.03 0.12 -0.04 2.34 2.44 2jvyA7 GLU 25 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.18 2jvyA7 PHE 26 H -0.58 0.22 0.11 -0.55 8.34 7.54 2jvyA7 PHE 26 HA -0.01 0.17 0.86 -0.75 4.62 4.89 2jvyA7 PHE 26 HB2 0.01 -0.02 -0.16 -0.04 3.15 2.93 2jvyA7 PHE 26 HB3 0.00 0.12 -0.25 -0.04 3.06 2.89 2jvyA7 PHE 26 HD2 -0.00 -0.02 -0.39 -0.04 7.28 6.83 2jvyA7 PHE 26 HE2 -0.01 0.04 -0.08 -0.04 7.38 7.28 2jvyA7 PHE 26 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.23 2jvyA7 ILE 27 H 0.11 0.24 0.07 -0.55 8.25 8.12 2jvyA7 ILE 27 HA 0.02 0.14 0.96 -0.75 4.18 4.54 2jvyA7 ILE 27 HB 0.03 0.02 0.19 -0.04 1.89 2.08 2jvyA7 ILE 27 HG12 -0.01 0.01 -0.01 -0.04 1.49 1.45 2jvyA7 ILE 27 HG13 -0.03 0.05 -0.06 -0.04 1.21 1.12 2jvyA7 ILE 27 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2jvyA7 ILE 27 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.64 2jvyA7 GLU 28 H 0.11 0.18 -0.06 -0.55 8.60 8.28 2jvyA7 GLU 28 HA 0.06 0.17 0.37 -0.75 4.29 4.14 2jvyA7 GLU 28 HB2 0.10 0.11 -0.26 -0.04 2.09 2.00 2jvyA7 GLU 28 HB3 0.17 -0.00 -0.13 -0.04 1.99 1.98 2jvyA7 GLU 28 HG2 0.05 -0.02 0.02 -0.04 2.34 2.35 2jvyA7 GLU 28 HG3 0.04 0.03 0.04 -0.04 2.34 2.41