============================================================================= 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 5.564 3.073 4.903 -99.200 -91.000 TYR 11 0.840 2.458 -2.217 -5.038 -99.200 -91.000 HIS 22 0.900 -1.577 -1.866 -4.382 -99.200 -91.000 PHE 26 1.000 -7.821 4.686 1.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvyA10 SER 1 HA -0.08 0.02 0.17 -0.75 4.49 3.85 2jvyA10 SER 1 HB2 -0.05 -0.03 -0.00 -0.04 3.95 3.82 2jvyA10 SER 1 HB3 -0.05 0.03 0.02 -0.04 3.93 3.89 2jvyA10 SER 2 H -0.11 0.20 0.10 -0.55 8.46 8.09 2jvyA10 SER 2 HA -0.19 0.13 0.67 -0.75 4.49 4.34 2jvyA10 SER 2 HB2 -0.14 -0.02 0.11 -0.04 3.95 3.86 2jvyA10 SER 2 HB3 -0.10 -0.01 0.09 -0.04 3.93 3.87 2jvyA10 ASP 3 H -0.21 0.06 -0.25 -0.55 8.40 7.46 2jvyA10 ASP 3 HA -0.40 0.10 0.53 -0.75 4.63 4.10 2jvyA10 ASP 3 HB2 -0.15 -0.00 -0.14 -0.04 2.71 2.37 2jvyA10 ASP 3 HB3 -0.15 -0.02 -0.06 -0.04 2.70 2.42 2jvyA10 PHE 4 H -0.09 0.72 0.19 -0.55 8.34 8.59 2jvyA10 PHE 4 HA -0.02 0.23 0.93 -0.75 4.62 5.00 2jvyA10 PHE 4 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.08 2jvyA10 PHE 4 HB3 -0.01 0.02 -0.01 -0.04 3.06 3.02 2jvyA10 PHE 4 HD2 -0.01 -0.04 -0.23 -0.04 7.28 6.95 2jvyA10 PHE 4 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 2jvyA10 PHE 4 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 2jvyA10 CYS 5 H 0.06 0.25 0.06 -0.55 8.50 8.32 2jvyA10 CYS 5 HA -0.02 0.09 0.99 -0.75 4.58 4.89 2jvyA10 CYS 5 HB2 -0.00 0.13 -0.11 -0.04 2.97 2.95 2jvyA10 CYS 5 HB3 -0.05 -0.10 -0.09 -0.04 2.97 2.69 2jvyA10 CYS 6 H 0.05 0.59 0.29 -0.55 8.50 8.89 2jvyA10 CYS 6 HA 0.11 0.14 0.63 -0.75 4.58 4.71 2jvyA10 CYS 6 HB2 0.06 0.05 0.09 -0.04 2.97 3.12 2jvyA10 CYS 6 HB3 0.11 -0.08 0.17 -0.04 2.97 3.13 2jvyA10 PRO 7 HA 0.05 0.11 0.29 -0.51 4.44 4.38 2jvyA10 PRO 7 HB2 0.04 0.02 0.08 -0.04 2.28 2.38 2jvyA10 PRO 7 HB3 0.04 0.04 0.12 -0.04 2.02 2.19 2jvyA10 PRO 7 HG2 0.07 0.03 0.02 -0.04 2.03 2.10 2jvyA10 PRO 7 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 2jvyA10 PRO 7 HD2 0.10 0.04 0.23 -0.04 3.68 4.01 2jvyA10 PRO 7 HD3 0.07 0.32 0.33 -0.04 3.65 4.34 2jvyA10 LYS 8 H 0.10 -0.01 -0.72 -0.55 8.42 7.23 2jvyA10 LYS 8 HA 0.05 0.20 0.80 -0.75 4.32 4.62 2jvyA10 LYS 8 HB2 0.09 -0.01 -0.03 -0.04 1.87 1.89 2jvyA10 LYS 8 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 2jvyA10 LYS 8 HG2 0.05 0.03 -0.05 -0.04 1.46 1.45 2jvyA10 LYS 8 HG3 0.07 -0.09 -0.15 -0.04 1.46 1.25 2jvyA10 LYS 8 HD2 0.08 0.00 0.01 -0.04 1.69 1.74 2jvyA10 LYS 8 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 2jvyA10 LYS 8 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.98 2jvyA10 LYS 8 HE3 0.07 0.08 0.03 -0.04 2.99 3.13 2jvyA10 CYS 9 H 0.09 0.50 -0.11 -0.55 8.50 8.44 2jvyA10 CYS 9 HA 0.08 0.19 0.81 -0.75 4.58 4.91 2jvyA10 CYS 9 HB2 0.21 -0.03 0.01 -0.04 2.97 3.11 2jvyA10 CYS 9 HB3 0.16 -0.08 0.08 -0.04 2.97 3.09 2jvyA10 GLN 10 H 0.09 0.16 0.05 -0.55 8.47 8.23 2jvyA10 GLN 10 HA 0.04 0.24 0.85 -0.75 4.36 4.75 2jvyA10 GLN 10 HB2 0.06 -0.01 0.18 -0.04 2.15 2.33 2jvyA10 GLN 10 HB3 0.03 0.00 0.18 -0.04 2.02 2.19 2jvyA10 GLN 10 HG2 0.04 -0.03 -0.10 -0.04 2.40 2.27 2jvyA10 GLN 10 HG3 0.03 -0.00 0.01 -0.04 2.39 2.38 2jvyA10 GLN 10 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 2jvyA10 GLN 10 HE22 0.03 -0.01 -0.16 -0.04 7.69 7.51 2jvyA10 TYR 11 H 0.10 0.35 -0.43 -0.55 8.29 7.75 2jvyA10 TYR 11 HA -0.05 0.19 0.93 -0.75 4.56 4.88 2jvyA10 TYR 11 HB2 -0.04 0.03 -0.13 -0.04 3.06 2.88 2jvyA10 TYR 11 HB3 -0.31 -0.05 0.05 -0.04 2.98 2.63 2jvyA10 TYR 11 HD2 -0.32 -0.05 -0.10 -0.04 7.15 6.63 2jvyA10 TYR 11 HE2 -0.06 -0.03 -0.10 -0.04 6.85 6.62 2jvyA10 GLN 12 H -0.43 0.22 0.11 -0.55 8.47 7.83 2jvyA10 GLN 12 HA -0.19 0.13 0.88 -0.75 4.36 4.42 2jvyA10 GLN 12 HB2 -0.15 0.00 -0.16 -0.04 2.15 1.80 2jvyA10 GLN 12 HB3 -0.13 0.03 -0.12 -0.04 2.02 1.76 2jvyA10 GLN 12 HG2 -0.19 -0.01 0.05 -0.04 2.40 2.21 2jvyA10 GLN 12 HG3 -0.23 -0.01 -0.08 -0.04 2.39 2.04 2jvyA10 GLN 12 HE21 -0.08 0.02 -0.05 -0.04 6.97 6.82 2jvyA10 GLN 12 HE22 -0.10 -0.02 -0.05 -0.04 7.69 7.48 2jvyA10 ALA 13 H -0.10 0.66 0.09 -0.55 8.40 8.50 2jvyA10 ALA 13 HA -0.18 0.23 0.96 -0.75 4.34 4.59 2jvyA10 ALA 13 HB3 0.14 0.02 0.06 -0.04 1.41 1.58 2jvyA10 PRO 14 HA -0.04 0.11 0.46 -0.51 4.44 4.47 2jvyA10 PRO 14 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 2jvyA10 PRO 14 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 2jvyA10 PRO 14 HG2 0.03 -0.00 -0.00 -0.04 2.03 2.01 2jvyA10 PRO 14 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 2jvyA10 PRO 14 HD2 0.03 0.07 0.22 -0.04 3.68 3.95 2jvyA10 PRO 14 HD3 -0.06 0.23 0.18 -0.04 3.65 3.96 2jvyA10 ASP 15 H 0.14 0.14 -0.46 -0.55 8.40 7.67 2jvyA10 ASP 15 HA 0.25 0.23 0.74 -0.75 4.63 5.09 2jvyA10 ASP 15 HB2 0.08 0.19 -0.18 -0.04 2.71 2.76 2jvyA10 ASP 15 HB3 0.07 -0.09 0.01 -0.04 2.70 2.65 2jvyA10 MET 16 H -0.05 0.25 0.16 -0.55 8.47 8.28 2jvyA10 MET 16 HA -0.30 0.18 0.44 -0.75 4.52 4.08 2jvyA10 MET 16 HB2 -0.43 0.06 0.05 -0.04 2.15 1.80 2jvyA10 MET 16 HB3 -1.12 0.10 0.09 -0.04 2.03 1.06 2jvyA10 MET 16 HG2 -0.18 -0.05 0.15 -0.04 2.63 2.52 2jvyA10 MET 16 HG3 -0.16 -0.00 -0.03 -0.04 2.56 2.32 2jvyA10 MET 16 HE3 -0.06 0.00 0.02 -0.04 2.10 2.02 2jvyA10 ASP 17 H -0.04 0.09 -0.05 -0.55 8.40 7.85 2jvyA10 ASP 17 HA -0.04 0.16 0.45 -0.75 4.63 4.45 2jvyA10 ASP 17 HB2 -0.02 0.04 0.09 -0.04 2.71 2.77 2jvyA10 ASP 17 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 2jvyA10 THR 18 H 0.04 0.01 -0.27 -0.55 8.28 7.51 2jvyA10 THR 18 HA 0.08 0.11 0.43 -0.75 4.39 4.26 2jvyA10 THR 18 HB 0.11 0.09 0.04 -0.04 4.32 4.52 2jvyA10 THR 18 HG23 0.13 0.02 -0.02 -0.04 1.22 1.32 2jvyA10 LEU 19 H 0.07 0.26 -0.38 -0.55 8.37 7.77 2jvyA10 LEU 19 HA 0.19 0.05 0.40 -0.75 4.35 4.23 2jvyA10 LEU 19 HB2 0.12 0.09 0.11 -0.04 1.64 1.92 2jvyA10 LEU 19 HB3 -0.00 0.14 0.16 -0.04 1.64 1.90 2jvyA10 LEU 19 HG 0.09 -0.04 -0.25 -0.04 1.64 1.40 2jvyA10 LEU 19 HD13 0.14 0.04 -0.16 -0.04 0.93 0.91 2jvyA10 LEU 19 HD23 0.07 0.01 -0.17 -0.04 0.89 0.75 2jvyA10 GLN 20 H 0.01 0.46 -0.18 -0.55 8.47 8.22 2jvyA10 GLN 20 HA 0.04 0.02 0.34 -0.75 4.36 4.01 2jvyA10 GLN 20 HB2 0.01 0.12 0.14 -0.04 2.15 2.38 2jvyA10 GLN 20 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 2jvyA10 GLN 20 HG2 -0.12 0.30 0.11 -0.04 2.40 2.65 2jvyA10 GLN 20 HG3 -0.15 -0.05 0.00 -0.04 2.39 2.15 2jvyA10 GLN 20 HE21 -0.21 -0.00 -0.02 -0.04 6.97 6.70 2jvyA10 GLN 20 HE22 -0.26 0.01 -0.04 -0.04 7.69 7.36 2jvyA10 ILE 21 H 0.10 0.33 -0.42 -0.55 8.25 7.71 2jvyA10 ILE 21 HA 0.10 0.05 0.51 -0.75 4.18 4.08 2jvyA10 ILE 21 HB 0.09 0.15 0.14 -0.04 1.89 2.22 2jvyA10 ILE 21 HG12 0.06 -0.03 0.01 -0.04 1.49 1.48 2jvyA10 ILE 21 HG13 0.06 0.30 0.10 -0.04 1.21 1.63 2jvyA10 ILE 21 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2jvyA10 ILE 21 HD13 0.05 -0.04 -0.04 -0.04 0.88 0.81 2jvyA10 HIS 22 H 0.18 0.41 -0.13 -0.55 8.41 8.32 2jvyA10 HIS 22 HA -0.07 0.01 0.38 -0.75 4.63 4.20 2jvyA10 HIS 22 HB2 -0.08 -0.04 0.08 -0.04 3.26 3.18 2jvyA10 HIS 22 HB3 0.07 0.11 0.19 -0.04 3.20 3.52 2jvyA10 HIS 22 HD2 0.04 0.01 -0.22 -0.04 6.97 6.75 2jvyA10 HIS 22 HE1 -0.36 -0.03 -0.04 -0.04 7.75 7.28 2jvyA10 VAL 23 H 0.23 0.57 -0.14 -0.55 8.24 8.35 2jvyA10 VAL 23 HA 0.08 0.03 0.47 -0.75 4.13 3.94 2jvyA10 VAL 23 HB 0.56 0.01 -0.01 -0.04 2.12 2.63 2jvyA10 VAL 23 HG13 0.27 -0.01 -0.09 -0.04 0.97 1.10 2jvyA10 VAL 23 HG23 0.20 0.08 -0.02 -0.04 0.95 1.18 2jvyA10 MET 24 H 0.26 0.56 -0.18 -0.55 8.47 8.56 2jvyA10 MET 24 HA -0.06 0.02 0.39 -0.75 4.52 4.12 2jvyA10 MET 24 HB2 -0.07 0.22 -0.17 -0.04 2.15 2.08 2jvyA10 MET 24 HB3 -0.13 0.16 0.10 -0.04 2.03 2.12 2jvyA10 MET 24 HG2 -0.10 -0.04 -0.02 -0.04 2.63 2.44 2jvyA10 MET 24 HG3 -0.16 -0.08 -0.17 -0.04 2.56 2.11 2jvyA10 MET 24 HE3 -0.06 -0.03 0.00 -0.04 2.10 1.97 2jvyA10 GLU 25 H -0.21 0.95 -0.14 -0.55 8.60 8.65 2jvyA10 GLU 25 HA -0.61 0.05 0.94 -0.75 4.29 3.92 2jvyA10 GLU 25 HB2 -0.14 0.09 0.17 -0.04 2.09 2.17 2jvyA10 GLU 25 HB3 -0.16 -0.08 0.01 -0.04 1.99 1.72 2jvyA10 GLU 25 HG2 -0.17 -0.02 -0.05 -0.04 2.34 2.05 2jvyA10 GLU 25 HG3 -0.18 0.00 -0.16 -0.04 2.34 1.96 2jvyA10 PHE 26 H -0.63 0.06 0.16 -0.55 8.34 7.38 2jvyA10 PHE 26 HA 0.00 0.30 0.89 -0.75 4.62 5.06 2jvyA10 PHE 26 HB2 -0.00 -0.15 -0.03 -0.04 3.15 2.93 2jvyA10 PHE 26 HB3 0.00 0.08 0.05 -0.04 3.06 3.15 2jvyA10 PHE 26 HD2 0.00 0.03 -0.25 -0.04 7.28 7.02 2jvyA10 PHE 26 HE2 0.00 -0.03 -0.10 -0.04 7.38 7.21 2jvyA10 PHE 26 HZ -0.00 0.09 -0.04 -0.04 7.32 7.33 2jvyA10 ILE 27 H -0.07 -0.04 0.12 -0.55 8.25 7.71 2jvyA10 ILE 27 HA -0.01 0.02 0.30 -0.75 4.18 3.74 2jvyA10 ILE 27 HB 0.03 0.24 0.05 -0.04 1.89 2.17 2jvyA10 ILE 27 HG12 -0.00 -0.05 -0.65 -0.04 1.49 0.75 2jvyA10 ILE 27 HG13 0.00 0.04 -0.15 -0.04 1.21 1.06 2jvyA10 ILE 27 HG23 0.00 -0.01 0.07 -0.04 0.93 0.96 2jvyA10 ILE 27 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 2jvyA10 GLU 28 H 0.14 0.00 -1.04 -0.55 8.60 7.16 2jvyA10 GLU 28 HA 0.05 0.19 0.37 -0.75 4.29 4.15 2jvyA10 GLU 28 HB2 0.06 0.04 -0.05 -0.04 2.09 2.11 2jvyA10 GLU 28 HB3 0.04 -0.01 0.04 -0.04 1.99 2.01 2jvyA10 GLU 28 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 2jvyA10 GLU 28 HG3 0.04 0.03 -0.40 -0.04 2.34 1.97