============================================================================= 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 -7.868 1.270 -3.379 -99.200 -91.000 TYR 11 0.840 0.188 -1.439 4.449 -99.200 -91.000 HIS 22 0.900 3.279 -0.071 2.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvxA4 SER 1 HA -0.11 -0.01 0.22 -0.75 4.49 3.84 2jvxA4 SER 1 HB2 -0.07 0.03 0.07 -0.04 3.95 3.93 2jvxA4 SER 1 HB3 -0.09 -0.14 0.13 -0.04 3.93 3.80 2jvxA4 SER 2 H -0.11 0.11 0.04 -0.55 8.46 7.96 2jvxA4 SER 2 HA -0.13 0.19 0.90 -0.75 4.49 4.69 2jvxA4 SER 2 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.91 2jvxA4 SER 2 HB3 -0.05 -0.02 0.18 -0.04 3.93 4.00 2jvxA4 ASP 3 H -0.38 0.40 -0.53 -0.55 8.40 7.35 2jvxA4 ASP 3 HA -0.07 0.21 0.80 -0.75 4.63 4.81 2jvxA4 ASP 3 HB2 -0.08 -0.02 -0.06 -0.04 2.71 2.51 2jvxA4 ASP 3 HB3 -0.09 -0.02 -0.31 -0.04 2.70 2.23 2jvxA4 PHE 4 H 0.10 0.69 0.29 -0.55 8.34 8.86 2jvxA4 PHE 4 HA -0.00 0.23 0.85 -0.75 4.62 4.94 2jvxA4 PHE 4 HB2 0.02 -0.05 -0.06 -0.04 3.15 3.02 2jvxA4 PHE 4 HB3 0.02 0.03 0.07 -0.04 3.06 3.14 2jvxA4 PHE 4 HD2 0.01 0.04 -0.25 -0.04 7.28 7.03 2jvxA4 PHE 4 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.25 2jvxA4 PHE 4 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 2jvxA4 CYS 5 H 0.18 0.23 0.19 -0.55 8.50 8.55 2jvxA4 CYS 5 HA 0.06 0.19 1.17 -0.75 4.58 5.24 2jvxA4 CYS 5 HB2 0.02 -0.02 -0.12 -0.04 2.97 2.81 2jvxA4 CYS 5 HB3 0.05 -0.01 0.01 -0.04 2.97 2.98 2jvxA4 CYS 6 H 0.11 0.81 0.38 -0.55 8.50 9.25 2jvxA4 CYS 6 HA 0.13 0.13 0.71 -0.75 4.58 4.80 2jvxA4 CYS 6 HB2 0.19 0.00 0.06 -0.04 2.97 3.18 2jvxA4 CYS 6 HB3 0.16 0.04 0.23 -0.04 2.97 3.36 2jvxA4 PRO 7 HA 0.05 0.08 0.17 -0.51 4.44 4.23 2jvxA4 PRO 7 HB2 0.04 0.02 0.21 -0.04 2.28 2.50 2jvxA4 PRO 7 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 2jvxA4 PRO 7 HG2 0.04 0.04 0.00 -0.04 2.03 2.07 2jvxA4 PRO 7 HG3 0.04 0.02 0.09 -0.04 2.03 2.15 2jvxA4 PRO 7 HD2 0.08 0.06 0.18 -0.04 3.68 3.96 2jvxA4 PRO 7 HD3 0.08 0.31 0.36 -0.04 3.65 4.36 2jvxA4 LYS 8 H 0.07 0.22 -0.69 -0.55 8.42 7.48 2jvxA4 LYS 8 HA 0.03 0.17 0.86 -0.75 4.32 4.63 2jvxA4 LYS 8 HB2 0.03 0.00 -0.26 -0.04 1.87 1.61 2jvxA4 LYS 8 HB3 0.05 -0.00 -0.08 -0.04 1.79 1.71 2jvxA4 LYS 8 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 2jvxA4 LYS 8 HG3 0.02 -0.01 0.07 -0.04 1.46 1.50 2jvxA4 LYS 8 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 2jvxA4 LYS 8 HD3 0.01 0.17 0.01 -0.04 1.68 1.82 2jvxA4 LYS 8 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.82 2jvxA4 LYS 8 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2jvxA4 CYS 9 H 0.09 0.09 0.13 -0.55 8.50 8.26 2jvxA4 CYS 9 HA 0.05 0.21 0.85 -0.75 4.58 4.94 2jvxA4 CYS 9 HB2 0.08 -0.06 0.08 -0.04 2.97 3.03 2jvxA4 CYS 9 HB3 0.07 0.07 -0.16 -0.04 2.97 2.91 2jvxA4 GLN 10 H 0.07 0.16 0.10 -0.55 8.47 8.24 2jvxA4 GLN 10 HA 0.05 0.13 0.57 -0.75 4.36 4.35 2jvxA4 GLN 10 HB2 0.05 -0.01 0.23 -0.04 2.15 2.38 2jvxA4 GLN 10 HB3 0.03 0.01 0.11 -0.04 2.02 2.12 2jvxA4 GLN 10 HG2 0.02 0.00 0.03 -0.04 2.40 2.41 2jvxA4 GLN 10 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 2jvxA4 GLN 10 HE21 0.03 0.07 -0.28 -0.04 6.97 6.75 2jvxA4 GLN 10 HE22 0.03 0.09 -0.12 -0.04 7.69 7.65 2jvxA4 TYR 11 H 0.08 0.47 0.28 -0.55 8.29 8.57 2jvxA4 TYR 11 HA -0.08 0.08 0.57 -0.75 4.56 4.38 2jvxA4 TYR 11 HB2 -0.15 0.09 -0.17 -0.04 3.06 2.79 2jvxA4 TYR 11 HB3 -0.28 -0.05 -0.04 -0.04 2.98 2.56 2jvxA4 TYR 11 HD2 -0.26 -0.04 -0.17 -0.04 7.15 6.65 2jvxA4 TYR 11 HE2 -0.10 -0.05 -0.14 -0.04 6.85 6.51 2jvxA4 GLN 12 H -0.57 0.21 0.18 -0.55 8.47 7.75 2jvxA4 GLN 12 HA -0.08 0.20 1.16 -0.75 4.36 4.89 2jvxA4 GLN 12 HB2 -0.08 0.14 0.07 -0.04 2.15 2.24 2jvxA4 GLN 12 HB3 -0.09 -0.05 -0.05 -0.04 2.02 1.79 2jvxA4 GLN 12 HG2 -0.11 0.00 -0.05 -0.04 2.40 2.20 2jvxA4 GLN 12 HG3 -0.24 -0.06 0.08 -0.04 2.39 2.12 2jvxA4 GLN 12 HE21 -0.10 -0.02 -0.12 -0.04 6.97 6.69 2jvxA4 GLN 12 HE22 -0.15 -0.02 -0.05 -0.04 7.69 7.43 2jvxA4 ALA 13 H 0.01 0.82 0.29 -0.55 8.40 8.97 2jvxA4 ALA 13 HA -0.10 0.22 0.95 -0.75 4.34 4.66 2jvxA4 ALA 13 HB3 0.17 -0.02 -0.12 -0.04 1.41 1.40 2jvxA4 PRO 14 HA 0.02 0.21 0.62 -0.51 4.44 4.78 2jvxA4 PRO 14 HB2 0.03 -0.03 0.07 -0.04 2.28 2.30 2jvxA4 PRO 14 HB3 0.01 0.09 0.15 -0.04 2.02 2.23 2jvxA4 PRO 14 HG2 0.00 0.03 0.11 -0.04 2.03 2.14 2jvxA4 PRO 14 HG3 -0.02 0.08 0.09 -0.04 2.03 2.13 2jvxA4 PRO 14 HD2 0.03 0.01 0.25 -0.04 3.68 3.93 2jvxA4 PRO 14 HD3 -0.06 0.25 0.25 -0.04 3.65 4.05 2jvxA4 ASP 15 H 0.09 0.10 -0.01 -0.55 8.40 8.02 2jvxA4 ASP 15 HA 0.15 0.29 0.86 -0.75 4.63 5.18 2jvxA4 ASP 15 HB2 0.05 -0.07 0.12 -0.04 2.71 2.78 2jvxA4 ASP 15 HB3 0.04 -0.12 0.08 -0.04 2.70 2.66 2jvxA4 MET 16 H 0.05 0.27 0.11 -0.55 8.47 8.36 2jvxA4 MET 16 HA -0.53 0.14 0.41 -0.75 4.52 3.78 2jvxA4 MET 16 HB2 -0.90 0.11 0.08 -0.04 2.15 1.40 2jvxA4 MET 16 HB3 -0.24 -0.01 0.05 -0.04 2.03 1.79 2jvxA4 MET 16 HG2 -0.32 -0.03 -0.06 -0.04 2.63 2.17 2jvxA4 MET 16 HG3 -0.90 0.03 0.05 -0.04 2.56 1.70 2jvxA4 MET 16 HE3 -0.14 0.01 -0.01 -0.04 2.10 1.92 2jvxA4 ASP 17 H -0.04 0.07 -0.20 -0.55 8.40 7.69 2jvxA4 ASP 17 HA -0.04 0.14 0.43 -0.75 4.63 4.41 2jvxA4 ASP 17 HB2 0.01 -0.07 0.05 -0.04 2.71 2.66 2jvxA4 ASP 17 HB3 -0.00 0.09 -0.00 -0.04 2.70 2.74 2jvxA4 THR 18 H 0.03 0.05 -0.23 -0.55 8.28 7.57 2jvxA4 THR 18 HA 0.06 0.07 0.32 -0.75 4.39 4.09 2jvxA4 THR 18 HB 0.10 0.09 0.06 -0.04 4.32 4.52 2jvxA4 THR 18 HG23 0.14 0.02 -0.02 -0.04 1.22 1.33 2jvxA4 LEU 19 H 0.04 0.34 -0.42 -0.55 8.37 7.78 2jvxA4 LEU 19 HA 0.17 0.03 0.30 -0.75 4.35 4.10 2jvxA4 LEU 19 HB2 0.07 0.01 -0.01 -0.04 1.64 1.66 2jvxA4 LEU 19 HB3 -0.11 0.17 0.13 -0.04 1.64 1.79 2jvxA4 LEU 19 HG 0.04 0.00 -0.31 -0.04 1.64 1.33 2jvxA4 LEU 19 HD13 0.17 0.01 -0.34 -0.04 0.93 0.72 2jvxA4 LEU 19 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2jvxA4 GLN 20 H -0.03 0.55 -0.11 -0.55 8.47 8.33 2jvxA4 GLN 20 HA -0.01 0.03 0.33 -0.75 4.36 3.97 2jvxA4 GLN 20 HB2 -0.03 0.07 0.15 -0.04 2.15 2.29 2jvxA4 GLN 20 HB3 -0.03 -0.02 0.03 -0.04 2.02 1.96 2jvxA4 GLN 20 HG2 -0.06 -0.02 0.03 -0.04 2.40 2.31 2jvxA4 GLN 20 HG3 -0.10 0.22 0.11 -0.04 2.39 2.58 2jvxA4 GLN 20 HE21 -0.09 0.00 -0.13 -0.04 6.97 6.71 2jvxA4 GLN 20 HE22 -0.06 -0.02 -0.05 -0.04 7.69 7.52 2jvxA4 ILE 21 H 0.01 0.56 -0.20 -0.55 8.25 8.07 2jvxA4 ILE 21 HA -0.01 0.03 0.43 -0.75 4.18 3.88 2jvxA4 ILE 21 HB 0.04 0.08 0.13 -0.04 1.89 2.10 2jvxA4 ILE 21 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 2jvxA4 ILE 21 HG13 0.01 0.28 0.00 -0.04 1.21 1.46 2jvxA4 ILE 21 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.78 2jvxA4 ILE 21 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.71 2jvxA4 HIS 22 H 0.09 0.66 -0.13 -0.55 8.41 8.48 2jvxA4 HIS 22 HA -0.13 0.00 0.38 -0.75 4.63 4.12 2jvxA4 HIS 22 HB2 -0.29 -0.05 0.05 -0.04 3.26 2.94 2jvxA4 HIS 22 HB3 -0.09 0.14 0.14 -0.04 3.20 3.35 2jvxA4 HIS 22 HD2 -0.09 0.02 -0.23 -0.04 6.97 6.64 2jvxA4 HIS 22 HE1 -0.32 -0.00 -0.09 -0.04 7.75 7.30 2jvxA4 VAL 23 H 0.04 0.60 -0.16 -0.55 8.24 8.17 2jvxA4 VAL 23 HA -0.13 0.01 0.37 -0.75 4.13 3.62 2jvxA4 VAL 23 HB -0.01 0.07 0.08 -0.04 2.12 2.22 2jvxA4 VAL 23 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 2jvxA4 VAL 23 HG23 0.09 0.07 -0.02 -0.04 0.95 1.05 2jvxA4 MET 24 H -0.06 0.42 -0.34 -0.55 8.47 7.94 2jvxA4 MET 24 HA -0.06 0.05 0.51 -0.75 4.52 4.26 2jvxA4 MET 24 HB2 -0.05 0.16 0.16 -0.04 2.15 2.38 2jvxA4 MET 24 HB3 -0.04 -0.08 0.04 -0.04 2.03 1.91 2jvxA4 MET 24 HG2 -0.03 0.40 0.10 -0.04 2.63 3.06 2jvxA4 MET 24 HG3 -0.03 -0.11 0.00 -0.04 2.56 2.38 2jvxA4 MET 24 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 2jvxA4 GLU 25 H -0.15 0.35 -0.24 -0.55 8.60 8.02 2jvxA4 GLU 25 HA -0.10 0.03 0.55 -0.75 4.29 4.02 2jvxA4 GLU 25 HB2 -0.24 0.10 0.08 -0.04 2.09 1.99 2jvxA4 GLU 25 HB3 -0.12 -0.10 0.10 -0.04 1.99 1.83 2jvxA4 GLU 25 HG2 -0.06 -0.06 -0.01 -0.04 2.34 2.16 2jvxA4 GLU 25 HG3 -0.08 0.30 0.07 -0.04 2.34 2.59 2jvxA4 CYS 26 H -0.23 0.15 -0.67 -0.55 8.50 7.19 2jvxA4 CYS 26 HA -0.23 -0.04 0.54 -0.75 4.58 4.10 2jvxA4 CYS 26 HB2 -0.80 0.07 -0.06 -0.04 2.97 2.13 2jvxA4 CYS 26 HB3 -0.21 0.03 0.12 -0.04 2.97 2.88 2jvxA4 ILE 27 H -0.08 0.08 0.15 -0.55 8.25 7.85 2jvxA4 ILE 27 HA -0.05 0.08 0.49 -0.75 4.18 3.96 2jvxA4 ILE 27 HB -0.02 -0.03 0.02 -0.04 1.89 1.81 2jvxA4 ILE 27 HG12 -0.04 -0.01 0.14 -0.04 1.49 1.54 2jvxA4 ILE 27 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.12 2jvxA4 ILE 27 HG23 -0.04 0.02 0.04 -0.04 0.93 0.92 2jvxA4 ILE 27 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 2jvxA4 GLU 28 H -0.03 0.17 0.08 -0.55 8.60 8.28 2jvxA4 GLU 28 HA -0.01 0.24 0.70 -0.75 4.29 4.47 2jvxA4 GLU 28 HB2 -0.02 0.17 -0.09 -0.04 2.09 2.11 2jvxA4 GLU 28 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 2jvxA4 GLU 28 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.29 2jvxA4 GLU 28 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25