============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 4 1.000 -7.621 1.009 -3.648 -99.200 -91.000 TYR 11 0.840 0.045 -1.468 4.463 -99.200 -91.000 HIS 22 0.900 3.332 -0.117 2.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvxA9 SER 1 HA -0.05 -0.01 0.15 -0.75 4.49 3.83 2jvxA9 SER 1 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.90 2jvxA9 SER 1 HB3 -0.05 -0.04 -0.02 -0.04 3.93 3.78 2jvxA9 SER 2 H -0.09 0.08 0.10 -0.55 8.46 8.01 2jvxA9 SER 2 HA -0.06 0.20 0.92 -0.75 4.49 4.79 2jvxA9 SER 2 HB2 -0.11 -0.09 0.15 -0.04 3.95 3.86 2jvxA9 SER 2 HB3 -0.07 0.04 0.05 -0.04 3.93 3.91 2jvxA9 ASP 3 H -0.19 -0.05 0.14 -0.55 8.40 7.76 2jvxA9 ASP 3 HA -0.38 -0.01 0.34 -0.75 4.63 3.83 2jvxA9 ASP 3 HB2 -0.11 0.21 -0.35 -0.04 2.71 2.42 2jvxA9 ASP 3 HB3 -0.11 0.06 0.03 -0.04 2.70 2.63 2jvxA9 PHE 4 H -0.07 0.49 0.23 -0.55 8.34 8.44 2jvxA9 PHE 4 HA -0.00 0.17 0.80 -0.75 4.62 4.84 2jvxA9 PHE 4 HB2 0.00 0.06 0.02 -0.04 3.15 3.20 2jvxA9 PHE 4 HB3 0.02 0.02 0.05 -0.04 3.06 3.11 2jvxA9 PHE 4 HD2 0.01 0.03 -0.20 -0.04 7.28 7.08 2jvxA9 PHE 4 HE2 0.01 -0.06 -0.01 -0.04 7.38 7.28 2jvxA9 PHE 4 HZ 0.01 -0.00 -0.00 -0.04 7.32 7.28 2jvxA9 CYS 5 H 0.20 0.21 0.18 -0.55 8.50 8.54 2jvxA9 CYS 5 HA 0.05 0.41 0.95 -0.75 4.58 5.23 2jvxA9 CYS 5 HB2 0.02 0.04 -0.20 -0.04 2.97 2.79 2jvxA9 CYS 5 HB3 0.06 -0.03 -0.04 -0.04 2.97 2.92 2jvxA9 CYS 6 H 0.12 0.42 0.28 -0.55 8.50 8.78 2jvxA9 CYS 6 HA 0.13 0.08 0.63 -0.75 4.58 4.66 2jvxA9 CYS 6 HB2 0.16 -0.03 0.12 -0.04 2.97 3.18 2jvxA9 CYS 6 HB3 0.15 0.11 0.22 -0.04 2.97 3.41 2jvxA9 PRO 7 HA 0.05 0.10 0.32 -0.51 4.44 4.40 2jvxA9 PRO 7 HB2 0.03 0.02 0.08 -0.04 2.28 2.37 2jvxA9 PRO 7 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 2jvxA9 PRO 7 HG2 0.04 0.05 -0.01 -0.04 2.03 2.06 2jvxA9 PRO 7 HG3 0.03 0.02 0.07 -0.04 2.03 2.10 2jvxA9 PRO 7 HD2 0.09 0.05 0.21 -0.04 3.68 3.99 2jvxA9 PRO 7 HD3 0.07 0.17 0.26 -0.04 3.65 4.10 2jvxA9 LYS 8 H 0.08 0.00 -0.67 -0.55 8.42 7.28 2jvxA9 LYS 8 HA 0.03 0.19 0.93 -0.75 4.32 4.71 2jvxA9 LYS 8 HB2 0.05 0.28 0.09 -0.04 1.87 2.25 2jvxA9 LYS 8 HB3 0.03 -0.07 0.01 -0.04 1.79 1.72 2jvxA9 LYS 8 HG2 0.02 0.02 -0.08 -0.04 1.46 1.37 2jvxA9 LYS 8 HG3 0.03 -0.09 -0.29 -0.04 1.46 1.06 2jvxA9 LYS 8 HD2 0.00 -0.04 -0.24 -0.04 1.69 1.37 2jvxA9 LYS 8 HD3 0.00 0.06 -0.10 -0.04 1.68 1.60 2jvxA9 LYS 8 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.86 2jvxA9 LYS 8 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.82 2jvxA9 CYS 9 H 0.09 0.56 0.06 -0.55 8.50 8.66 2jvxA9 CYS 9 HA 0.06 0.11 0.64 -0.75 4.58 4.63 2jvxA9 CYS 9 HB2 0.08 0.01 0.00 -0.04 2.97 3.02 2jvxA9 CYS 9 HB3 0.07 -0.11 0.08 -0.04 2.97 2.97 2jvxA9 GLN 10 H 0.06 0.12 0.07 -0.55 8.47 8.17 2jvxA9 GLN 10 HA 0.05 0.20 0.56 -0.75 4.36 4.41 2jvxA9 GLN 10 HB2 0.03 -0.04 0.22 -0.04 2.15 2.32 2jvxA9 GLN 10 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2jvxA9 GLN 10 HG2 0.03 0.09 -0.04 -0.04 2.40 2.43 2jvxA9 GLN 10 HG3 0.03 -0.01 0.05 -0.04 2.39 2.41 2jvxA9 GLN 10 HE21 0.02 0.05 -0.02 -0.04 6.97 6.97 2jvxA9 GLN 10 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2jvxA9 TYR 11 H 0.11 0.46 0.17 -0.55 8.29 8.47 2jvxA9 TYR 11 HA -0.07 0.18 0.96 -0.75 4.56 4.86 2jvxA9 TYR 11 HB2 -0.19 -0.02 -0.15 -0.04 3.06 2.66 2jvxA9 TYR 11 HB3 -0.27 -0.06 0.12 -0.04 2.98 2.72 2jvxA9 TYR 11 HD2 -0.24 -0.04 -0.11 -0.04 7.15 6.72 2jvxA9 TYR 11 HE2 -0.09 -0.05 -0.11 -0.04 6.85 6.56 2jvxA9 GLN 12 H -0.31 0.16 0.07 -0.55 8.47 7.84 2jvxA9 GLN 12 HA -0.14 0.32 0.78 -0.75 4.36 4.58 2jvxA9 GLN 12 HB2 -0.21 -0.06 0.10 -0.04 2.15 1.94 2jvxA9 GLN 12 HB3 -0.14 0.05 -0.06 -0.04 2.02 1.83 2jvxA9 GLN 12 HG2 -0.08 0.02 -0.04 -0.04 2.40 2.26 2jvxA9 GLN 12 HG3 -0.07 0.08 -0.08 -0.04 2.39 2.28 2jvxA9 GLN 12 HE21 -0.03 0.05 -0.11 -0.04 6.97 6.84 2jvxA9 GLN 12 HE22 -0.03 0.04 -0.14 -0.04 7.69 7.52 2jvxA9 ALA 13 H -0.06 0.94 0.25 -0.55 8.40 8.98 2jvxA9 ALA 13 HA -0.16 0.19 0.88 -0.75 4.34 4.49 2jvxA9 ALA 13 HB3 0.14 -0.02 -0.12 -0.04 1.41 1.36 2jvxA9 PRO 14 HA -0.04 0.11 0.42 -0.51 4.44 4.42 2jvxA9 PRO 14 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 2jvxA9 PRO 14 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 2jvxA9 PRO 14 HG2 0.02 -0.09 0.13 -0.04 2.03 2.04 2jvxA9 PRO 14 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 2jvxA9 PRO 14 HD2 -0.02 0.08 0.23 -0.04 3.68 3.93 2jvxA9 PRO 14 HD3 -0.09 0.25 0.06 -0.04 3.65 3.83 2jvxA9 ASP 15 H 0.07 0.13 -0.04 -0.55 8.40 8.02 2jvxA9 ASP 15 HA 0.14 0.26 0.93 -0.75 4.63 5.21 2jvxA9 ASP 15 HB2 0.07 0.04 0.14 -0.04 2.71 2.91 2jvxA9 ASP 15 HB3 0.07 -0.24 0.07 -0.04 2.70 2.56 2jvxA9 MET 16 H 0.23 0.26 0.16 -0.55 8.47 8.57 2jvxA9 MET 16 HA -0.15 0.16 0.54 -0.75 4.52 4.31 2jvxA9 MET 16 HB2 -0.12 0.08 0.12 -0.04 2.15 2.19 2jvxA9 MET 16 HB3 -0.03 -0.01 0.08 -0.04 2.03 2.03 2jvxA9 MET 16 HG2 -0.56 0.01 0.09 -0.04 2.63 2.13 2jvxA9 MET 16 HG3 -0.41 0.06 0.02 -0.04 2.56 2.19 2jvxA9 MET 16 HE3 -0.04 -0.00 -0.06 -0.04 2.10 1.96 2jvxA9 ASP 17 H 0.05 0.07 -0.14 -0.55 8.40 7.83 2jvxA9 ASP 17 HA 0.01 0.14 0.44 -0.75 4.63 4.46 2jvxA9 ASP 17 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 2jvxA9 ASP 17 HB3 0.04 -0.13 0.08 -0.04 2.70 2.66 2jvxA9 THR 18 H 0.07 0.02 -0.18 -0.55 8.28 7.64 2jvxA9 THR 18 HA 0.08 0.07 0.36 -0.75 4.39 4.14 2jvxA9 THR 18 HB 0.11 0.13 0.09 -0.04 4.32 4.61 2jvxA9 THR 18 HG23 0.17 0.03 -0.05 -0.04 1.22 1.33 2jvxA9 LEU 19 H 0.09 0.41 -0.40 -0.55 8.37 7.93 2jvxA9 LEU 19 HA 0.19 0.04 0.32 -0.75 4.35 4.15 2jvxA9 LEU 19 HB2 0.10 0.03 0.03 -0.04 1.64 1.76 2jvxA9 LEU 19 HB3 -0.06 0.11 0.17 -0.04 1.64 1.82 2jvxA9 LEU 19 HG 0.02 -0.00 -0.24 -0.04 1.64 1.37 2jvxA9 LEU 19 HD13 0.15 0.01 -0.22 -0.04 0.93 0.83 2jvxA9 LEU 19 HD23 -0.16 0.00 -0.03 -0.04 0.89 0.66 2jvxA9 GLN 20 H 0.00 0.66 -0.08 -0.55 8.47 8.51 2jvxA9 GLN 20 HA -0.00 0.02 0.36 -0.75 4.36 3.97 2jvxA9 GLN 20 HB2 -0.04 0.01 0.13 -0.04 2.15 2.22 2jvxA9 GLN 20 HB3 -0.01 0.07 0.18 -0.04 2.02 2.22 2jvxA9 GLN 20 HG2 -0.01 0.00 -0.18 -0.04 2.40 2.18 2jvxA9 GLN 20 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.36 2jvxA9 GLN 20 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.88 2jvxA9 GLN 20 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.63 2jvxA9 ILE 21 H 0.04 0.61 -0.18 -0.55 8.25 8.16 2jvxA9 ILE 21 HA 0.00 0.02 0.40 -0.75 4.18 3.84 2jvxA9 ILE 21 HB 0.06 0.11 0.15 -0.04 1.89 2.16 2jvxA9 ILE 21 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 2jvxA9 ILE 21 HG13 0.03 0.27 0.01 -0.04 1.21 1.47 2jvxA9 ILE 21 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2jvxA9 ILE 21 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.72 2jvxA9 HIS 22 H 0.12 0.62 -0.10 -0.55 8.41 8.50 2jvxA9 HIS 22 HA -0.11 -0.01 0.38 -0.75 4.63 4.14 2jvxA9 HIS 22 HB2 -0.20 -0.03 0.08 -0.04 3.26 3.06 2jvxA9 HIS 22 HB3 -0.03 0.14 0.19 -0.04 3.20 3.46 2jvxA9 HIS 22 HD2 -0.05 0.04 -0.12 -0.04 6.97 6.80 2jvxA9 HIS 22 HE1 -0.31 -0.05 -0.05 -0.04 7.75 7.30 2jvxA9 VAL 23 H 0.07 0.76 -0.04 -0.55 8.24 8.48 2jvxA9 VAL 23 HA -0.12 -0.04 0.29 -0.75 4.13 3.50 2jvxA9 VAL 23 HB -0.00 0.05 0.11 -0.04 2.12 2.24 2jvxA9 VAL 23 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.87 2jvxA9 VAL 23 HG23 0.09 0.06 0.02 -0.04 0.95 1.08 2jvxA9 MET 24 H -0.05 0.48 -0.33 -0.55 8.47 8.03 2jvxA9 MET 24 HA -0.05 0.04 0.54 -0.75 4.52 4.30 2jvxA9 MET 24 HB2 -0.04 0.14 0.17 -0.04 2.15 2.38 2jvxA9 MET 24 HB3 -0.04 -0.07 0.04 -0.04 2.03 1.92 2jvxA9 MET 24 HG2 -0.03 -0.06 0.04 -0.04 2.63 2.54 2jvxA9 MET 24 HG3 -0.02 0.28 0.09 -0.04 2.56 2.87 2jvxA9 MET 24 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.97 2jvxA9 GLU 25 H -0.12 0.43 -0.09 -0.55 8.60 8.28 2jvxA9 GLU 25 HA -0.08 0.06 0.57 -0.75 4.29 4.08 2jvxA9 GLU 25 HB2 -0.15 0.06 0.12 -0.04 2.09 2.08 2jvxA9 GLU 25 HB3 -0.09 -0.10 0.15 -0.04 1.99 1.90 2jvxA9 GLU 25 HG2 -0.05 -0.04 0.00 -0.04 2.34 2.22 2jvxA9 GLU 25 HG3 -0.05 0.16 0.07 -0.04 2.34 2.47 2jvxA9 CYS 26 H -0.20 0.19 -0.79 -0.55 8.50 7.15 2jvxA9 CYS 26 HA -0.35 -0.14 0.35 -0.75 4.58 3.69 2jvxA9 CYS 26 HB2 -0.77 0.08 -0.22 -0.04 2.97 2.03 2jvxA9 CYS 26 HB3 -0.20 0.24 0.18 -0.04 2.97 3.14 2jvxA9 ILE 27 H -0.12 0.07 0.26 -0.55 8.25 7.91 2jvxA9 ILE 27 HA -0.05 0.27 0.84 -0.75 4.18 4.49 2jvxA9 ILE 27 HB -0.03 -0.00 0.09 -0.04 1.89 1.90 2jvxA9 ILE 27 HG12 -0.05 0.02 0.12 -0.04 1.49 1.54 2jvxA9 ILE 27 HG13 -0.03 -0.03 -0.14 -0.04 1.21 0.97 2jvxA9 ILE 27 HG23 -0.04 0.04 -0.03 -0.04 0.93 0.85 2jvxA9 ILE 27 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 2jvxA9 GLU 28 H -0.06 -0.06 0.06 -0.55 8.60 7.99 2jvxA9 GLU 28 HA 0.01 0.23 0.40 -0.75 4.29 4.18 2jvxA9 GLU 28 HB2 0.00 0.12 -0.15 -0.04 2.09 2.02 2jvxA9 GLU 28 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 2jvxA9 GLU 28 HG2 0.04 -0.10 0.01 -0.04 2.34 2.25 2jvxA9 GLU 28 HG3 0.02 0.07 -0.02 -0.04 2.34 2.37