============================================================================= 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 -8.219 1.440 -2.896 -99.200 -91.000 TYR 11 0.840 -0.059 -0.977 4.335 -99.200 -91.000 HIS 22 0.900 3.118 0.089 2.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvxA8 SER 1 HA -0.05 0.01 0.13 -0.75 4.49 3.83 2jvxA8 SER 1 HB2 -0.04 0.03 -0.04 -0.04 3.95 3.86 2jvxA8 SER 1 HB3 -0.03 0.01 0.03 -0.04 3.93 3.89 2jvxA8 SER 2 H -0.07 0.24 0.03 -0.55 8.46 8.11 2jvxA8 SER 2 HA -0.11 0.21 0.85 -0.75 4.49 4.68 2jvxA8 SER 2 HB2 -0.06 -0.02 0.04 -0.04 3.95 3.87 2jvxA8 SER 2 HB3 -0.07 -0.02 0.07 -0.04 3.93 3.88 2jvxA8 ASP 3 H -0.13 0.10 -0.43 -0.55 8.40 7.40 2jvxA8 ASP 3 HA -0.24 0.21 0.71 -0.75 4.63 4.55 2jvxA8 ASP 3 HB2 -0.07 -0.03 -0.36 -0.04 2.71 2.20 2jvxA8 ASP 3 HB3 -0.03 0.03 -0.65 -0.04 2.70 2.01 2jvxA8 PHE 4 H 0.11 0.79 0.13 -0.55 8.34 8.82 2jvxA8 PHE 4 HA 0.01 0.16 0.91 -0.75 4.62 4.94 2jvxA8 PHE 4 HB2 0.03 0.00 0.08 -0.04 3.15 3.22 2jvxA8 PHE 4 HB3 0.03 0.01 0.01 -0.04 3.06 3.07 2jvxA8 PHE 4 HD2 0.01 0.08 -0.19 -0.04 7.28 7.14 2jvxA8 PHE 4 HE2 0.01 0.06 -0.01 -0.04 7.38 7.39 2jvxA8 PHE 4 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2jvxA8 CYS 5 H 0.09 0.18 0.11 -0.55 8.50 8.34 2jvxA8 CYS 5 HA 0.07 0.24 0.85 -0.75 4.58 4.98 2jvxA8 CYS 5 HB2 0.04 -0.01 0.02 -0.04 2.97 2.98 2jvxA8 CYS 5 HB3 0.04 0.08 -0.05 -0.04 2.97 3.00 2jvxA8 CYS 6 H 0.13 0.65 0.41 -0.55 8.50 9.14 2jvxA8 CYS 6 HA 0.13 0.15 0.76 -0.75 4.58 4.88 2jvxA8 CYS 6 HB2 0.21 0.03 0.16 -0.04 2.97 3.33 2jvxA8 CYS 6 HB3 0.18 -0.01 0.31 -0.04 2.97 3.41 2jvxA8 PRO 7 HA 0.05 0.09 0.24 -0.51 4.44 4.31 2jvxA8 PRO 7 HB2 0.03 0.02 0.20 -0.04 2.28 2.49 2jvxA8 PRO 7 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2jvxA8 PRO 7 HG2 0.04 0.03 0.00 -0.04 2.03 2.07 2jvxA8 PRO 7 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2jvxA8 PRO 7 HD2 0.08 0.06 0.20 -0.04 3.68 3.98 2jvxA8 PRO 7 HD3 0.08 0.30 0.32 -0.04 3.65 4.31 2jvxA8 LYS 8 H 0.07 0.10 -0.83 -0.55 8.42 7.21 2jvxA8 LYS 8 HA 0.03 0.19 0.88 -0.75 4.32 4.67 2jvxA8 LYS 8 HB2 0.05 -0.01 -0.03 -0.04 1.87 1.84 2jvxA8 LYS 8 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 2jvxA8 LYS 8 HG2 0.03 -0.05 -0.47 -0.04 1.46 0.93 2jvxA8 LYS 8 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2jvxA8 LYS 8 HD2 0.02 0.09 0.17 -0.04 1.69 1.93 2jvxA8 LYS 8 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2jvxA8 LYS 8 HE2 0.01 -0.00 0.06 -0.04 2.99 3.02 2jvxA8 LYS 8 HE3 0.01 -0.00 0.06 -0.04 2.99 3.01 2jvxA8 CYS 9 H 0.09 0.21 0.17 -0.55 8.50 8.42 2jvxA8 CYS 9 HA 0.06 0.16 0.67 -0.75 4.58 4.72 2jvxA8 CYS 9 HB2 0.09 -0.05 0.05 -0.04 2.97 3.02 2jvxA8 CYS 9 HB3 0.07 0.13 -0.21 -0.04 2.97 2.91 2jvxA8 GLN 10 H 0.06 0.17 0.08 -0.55 8.47 8.23 2jvxA8 GLN 10 HA 0.04 0.15 0.50 -0.75 4.36 4.29 2jvxA8 GLN 10 HB2 0.01 0.02 0.14 -0.04 2.15 2.27 2jvxA8 GLN 10 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2jvxA8 GLN 10 HG2 0.03 0.01 0.11 -0.04 2.40 2.51 2jvxA8 GLN 10 HG3 0.05 -0.01 0.15 -0.04 2.39 2.54 2jvxA8 GLN 10 HE21 0.04 -0.00 0.05 -0.04 6.97 7.01 2jvxA8 GLN 10 HE22 0.02 0.00 0.04 -0.04 7.69 7.71 2jvxA8 TYR 11 H 0.11 0.65 0.13 -0.55 8.29 8.63 2jvxA8 TYR 11 HA -0.09 0.18 0.90 -0.75 4.56 4.80 2jvxA8 TYR 11 HB2 -0.19 0.02 -0.12 -0.04 3.06 2.73 2jvxA8 TYR 11 HB3 -0.25 -0.05 0.17 -0.04 2.98 2.81 2jvxA8 TYR 11 HD2 -0.24 -0.00 -0.07 -0.04 7.15 6.80 2jvxA8 TYR 11 HE2 -0.10 -0.02 -0.10 -0.04 6.85 6.60 2jvxA8 GLN 12 H -0.33 0.23 -0.03 -0.55 8.47 7.80 2jvxA8 GLN 12 HA -0.07 0.21 0.81 -0.75 4.36 4.55 2jvxA8 GLN 12 HB2 -0.14 -0.00 0.12 -0.04 2.15 2.09 2jvxA8 GLN 12 HB3 -0.08 0.03 -0.11 -0.04 2.02 1.81 2jvxA8 GLN 12 HG2 -0.04 0.02 -0.22 -0.04 2.40 2.13 2jvxA8 GLN 12 HG3 -0.07 -0.07 -0.23 -0.04 2.39 1.99 2jvxA8 GLN 12 HE21 -0.03 -0.04 -0.08 -0.04 6.97 6.77 2jvxA8 GLN 12 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 2jvxA8 ALA 13 H -0.02 0.72 0.18 -0.55 8.40 8.74 2jvxA8 ALA 13 HA -0.18 0.14 0.66 -0.75 4.34 4.22 2jvxA8 ALA 13 HB3 0.19 -0.01 0.03 -0.04 1.41 1.59 2jvxA8 PRO 14 HA 0.05 0.10 0.43 -0.51 4.44 4.51 2jvxA8 PRO 14 HB2 0.04 -0.00 -0.01 -0.04 2.28 2.26 2jvxA8 PRO 14 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 2jvxA8 PRO 14 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2jvxA8 PRO 14 HG3 -0.04 0.11 0.08 -0.04 2.03 2.14 2jvxA8 PRO 14 HD2 0.01 -0.00 0.24 -0.04 3.68 3.88 2jvxA8 PRO 14 HD3 -0.09 0.29 0.36 -0.04 3.65 4.17 2jvxA8 ASP 15 H 0.10 0.12 -0.13 -0.55 8.40 7.94 2jvxA8 ASP 15 HA 0.11 0.24 0.91 -0.75 4.63 5.13 2jvxA8 ASP 15 HB2 0.04 0.12 0.03 -0.04 2.71 2.87 2jvxA8 ASP 15 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 2jvxA8 MET 16 H -0.19 0.23 0.15 -0.55 8.47 8.12 2jvxA8 MET 16 HA -0.67 0.16 0.30 -0.75 4.52 3.56 2jvxA8 MET 16 HB2 -1.43 0.10 0.10 -0.04 2.15 0.89 2jvxA8 MET 16 HB3 -0.39 -0.03 0.12 -0.04 2.03 1.69 2jvxA8 MET 16 HG2 -0.30 -0.03 -0.17 -0.04 2.63 2.10 2jvxA8 MET 16 HG3 -0.67 0.04 0.03 -0.04 2.56 1.92 2jvxA8 MET 16 HE3 -0.13 -0.01 -0.01 -0.04 2.10 1.91 2jvxA8 ASP 17 H -0.12 0.11 -0.04 -0.55 8.40 7.80 2jvxA8 ASP 17 HA -0.06 0.12 0.44 -0.75 4.63 4.38 2jvxA8 ASP 17 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.66 2jvxA8 ASP 17 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.69 2jvxA8 THR 18 H -0.00 0.03 -0.34 -0.55 8.28 7.42 2jvxA8 THR 18 HA 0.05 0.06 0.35 -0.75 4.39 4.11 2jvxA8 THR 18 HB 0.08 0.20 0.09 -0.04 4.32 4.65 2jvxA8 THR 18 HG23 0.15 0.01 -0.05 -0.04 1.22 1.29 2jvxA8 LEU 19 H 0.04 0.37 -0.30 -0.55 8.37 7.94 2jvxA8 LEU 19 HA 0.21 0.03 0.44 -0.75 4.35 4.27 2jvxA8 LEU 19 HB2 0.15 0.05 0.08 -0.04 1.64 1.89 2jvxA8 LEU 19 HB3 0.00 0.14 0.15 -0.04 1.64 1.89 2jvxA8 LEU 19 HG 0.11 -0.04 -0.30 -0.04 1.64 1.36 2jvxA8 LEU 19 HD13 0.22 0.03 -0.15 -0.04 0.93 0.99 2jvxA8 LEU 19 HD23 0.15 0.01 -0.21 -0.04 0.89 0.80 2jvxA8 GLN 20 H -0.01 0.54 -0.05 -0.55 8.47 8.40 2jvxA8 GLN 20 HA 0.01 0.02 0.34 -0.75 4.36 3.98 2jvxA8 GLN 20 HB2 -0.03 0.05 0.19 -0.04 2.15 2.32 2jvxA8 GLN 20 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.97 2jvxA8 GLN 20 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.35 2jvxA8 GLN 20 HG3 -0.07 0.16 0.06 -0.04 2.39 2.50 2jvxA8 GLN 20 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 2jvxA8 GLN 20 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2jvxA8 ILE 21 H 0.01 0.66 -0.16 -0.55 8.25 8.21 2jvxA8 ILE 21 HA -0.01 0.04 0.48 -0.75 4.18 3.93 2jvxA8 ILE 21 HB 0.03 0.10 0.14 -0.04 1.89 2.11 2jvxA8 ILE 21 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 2jvxA8 ILE 21 HG13 0.00 0.29 0.03 -0.04 1.21 1.49 2jvxA8 ILE 21 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2jvxA8 ILE 21 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.73 2jvxA8 HIS 22 H 0.08 0.57 -0.10 -0.55 8.41 8.42 2jvxA8 HIS 22 HA -0.16 -0.00 0.39 -0.75 4.63 4.11 2jvxA8 HIS 22 HB2 -0.37 -0.02 0.12 -0.04 3.26 2.94 2jvxA8 HIS 22 HB3 -0.18 0.14 0.24 -0.04 3.20 3.36 2jvxA8 HIS 22 HD2 -0.16 0.03 -0.15 -0.04 6.97 6.64 2jvxA8 HIS 22 HE1 -0.29 0.00 -0.07 -0.04 7.75 7.35 2jvxA8 VAL 23 H 0.04 0.77 -0.13 -0.55 8.24 8.37 2jvxA8 VAL 23 HA -0.11 0.00 0.31 -0.75 4.13 3.57 2jvxA8 VAL 23 HB 0.00 0.09 0.09 -0.04 2.12 2.26 2jvxA8 VAL 23 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 2jvxA8 VAL 23 HG23 0.09 0.07 -0.02 -0.04 0.95 1.05 2jvxA8 MET 24 H -0.06 0.45 -0.33 -0.55 8.47 7.98 2jvxA8 MET 24 HA -0.05 0.02 0.41 -0.75 4.52 4.15 2jvxA8 MET 24 HB2 -0.04 0.17 0.16 -0.04 2.15 2.40 2jvxA8 MET 24 HB3 -0.04 -0.06 0.06 -0.04 2.03 1.94 2jvxA8 MET 24 HG2 -0.03 -0.06 0.03 -0.04 2.63 2.54 2jvxA8 MET 24 HG3 -0.03 0.29 0.11 -0.04 2.56 2.89 2jvxA8 MET 24 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 2jvxA8 GLU 25 H -0.15 0.38 -0.28 -0.55 8.60 8.00 2jvxA8 GLU 25 HA -0.09 0.07 0.70 -0.75 4.29 4.21 2jvxA8 GLU 25 HB2 -0.26 0.12 0.11 -0.04 2.09 2.02 2jvxA8 GLU 25 HB3 -0.12 -0.08 0.08 -0.04 1.99 1.83 2jvxA8 GLU 25 HG2 -0.07 -0.05 -0.00 -0.04 2.34 2.18 2jvxA8 GLU 25 HG3 -0.09 0.31 0.05 -0.04 2.34 2.57 2jvxA8 CYS 26 H -0.26 0.32 -0.30 -0.55 8.50 7.71 2jvxA8 CYS 26 HA -0.19 0.09 0.38 -0.75 4.58 4.11 2jvxA8 CYS 26 HB2 -0.87 0.02 -0.03 -0.04 2.97 2.05 2jvxA8 CYS 26 HB3 -0.30 -0.03 0.07 -0.04 2.97 2.67 2jvxA8 ILE 27 H -0.09 0.22 -0.77 -0.55 8.25 7.06 2jvxA8 ILE 27 HA -0.04 0.01 0.67 -0.75 4.18 4.06 2jvxA8 ILE 27 HB -0.04 0.03 0.14 -0.04 1.89 1.98 2jvxA8 ILE 27 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.34 2jvxA8 ILE 27 HG13 -0.06 0.14 0.06 -0.04 1.21 1.32 2jvxA8 ILE 27 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2jvxA8 ILE 27 HD13 -0.03 -0.03 0.05 -0.04 0.88 0.82 2jvxA8 GLU 28 H -0.03 0.23 0.09 -0.55 8.60 8.35 2jvxA8 GLU 28 HA -0.02 0.24 0.71 -0.75 4.29 4.46 2jvxA8 GLU 28 HB2 -0.03 0.04 -0.20 -0.04 2.09 1.86 2jvxA8 GLU 28 HB3 -0.01 0.03 0.03 -0.04 1.99 1.99 2jvxA8 GLU 28 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.27 2jvxA8 GLU 28 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30