============================================================================= 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 5.111 3.514 4.587 -99.200 -91.000 TYR 11 0.840 2.146 -1.990 -5.259 -99.200 -91.000 HIS 22 0.900 -2.037 -1.642 -4.289 -99.200 -91.000 PHE 26 1.000 -11.125 -0.772 -0.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvyA9 SER 1 HA -0.05 0.01 0.21 -0.75 4.49 3.91 2jvyA9 SER 1 HB2 -0.05 -0.13 0.07 -0.04 3.95 3.79 2jvyA9 SER 1 HB3 -0.04 0.03 -0.03 -0.04 3.93 3.84 2jvyA9 SER 2 H -0.08 0.11 0.07 -0.55 8.46 8.01 2jvyA9 SER 2 HA -0.14 0.17 0.51 -0.75 4.49 4.29 2jvyA9 SER 2 HB2 -0.08 -0.04 0.04 -0.04 3.95 3.82 2jvyA9 SER 2 HB3 -0.11 -0.02 0.19 -0.04 3.93 3.95 2jvyA9 ASP 3 H -0.13 0.21 0.03 -0.55 8.40 7.96 2jvyA9 ASP 3 HA -0.16 0.16 0.39 -0.75 4.63 4.27 2jvyA9 ASP 3 HB2 -0.08 0.02 -0.15 -0.04 2.71 2.45 2jvyA9 ASP 3 HB3 -0.06 -0.02 -0.23 -0.04 2.70 2.34 2jvyA9 PHE 4 H 0.09 0.71 0.19 -0.55 8.34 8.78 2jvyA9 PHE 4 HA -0.00 0.17 0.85 -0.75 4.62 4.89 2jvyA9 PHE 4 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 2jvyA9 PHE 4 HB3 0.02 -0.00 0.02 -0.04 3.06 3.06 2jvyA9 PHE 4 HD2 0.01 0.07 -0.23 -0.04 7.28 7.08 2jvyA9 PHE 4 HE2 0.00 0.05 0.01 -0.04 7.38 7.40 2jvyA9 PHE 4 HZ 0.00 0.00 0.01 -0.04 7.32 7.30 2jvyA9 CYS 5 H 0.04 0.28 0.04 -0.55 8.50 8.31 2jvyA9 CYS 5 HA 0.02 0.13 0.89 -0.75 4.58 4.87 2jvyA9 CYS 5 HB2 0.00 0.17 -0.19 -0.04 2.97 2.91 2jvyA9 CYS 5 HB3 -0.03 -0.10 -0.16 -0.04 2.97 2.64 2jvyA9 CYS 6 H 0.06 0.58 0.20 -0.55 8.50 8.78 2jvyA9 CYS 6 HA 0.10 0.13 0.65 -0.75 4.58 4.70 2jvyA9 CYS 6 HB2 0.09 0.03 0.07 -0.04 2.97 3.12 2jvyA9 CYS 6 HB3 0.09 -0.10 0.12 -0.04 2.97 3.04 2jvyA9 PRO 7 HA 0.02 0.13 0.25 -0.51 4.44 4.33 2jvyA9 PRO 7 HB2 0.02 0.00 0.04 -0.04 2.28 2.29 2jvyA9 PRO 7 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2jvyA9 PRO 7 HG2 0.03 0.02 0.10 -0.04 2.03 2.15 2jvyA9 PRO 7 HG3 0.04 0.10 0.11 -0.04 2.03 2.24 2jvyA9 PRO 7 HD2 0.04 0.03 0.20 -0.04 3.68 3.91 2jvyA9 PRO 7 HD3 0.07 0.23 0.34 -0.04 3.65 4.25 2jvyA9 LYS 8 H 0.02 0.08 -0.14 -0.55 8.42 7.83 2jvyA9 LYS 8 HA -0.00 0.13 0.48 -0.75 4.32 4.17 2jvyA9 LYS 8 HB2 -0.03 -0.01 -0.01 -0.04 1.87 1.78 2jvyA9 LYS 8 HB3 -0.03 0.01 0.10 -0.04 1.79 1.82 2jvyA9 LYS 8 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.41 2jvyA9 LYS 8 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.38 2jvyA9 LYS 8 HD2 -0.17 0.02 0.01 -0.04 1.69 1.50 2jvyA9 LYS 8 HD3 -0.09 0.00 0.01 -0.04 1.68 1.57 2jvyA9 LYS 8 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.90 2jvyA9 LYS 8 HE3 -0.08 0.00 0.01 -0.04 2.99 2.88 2jvyA9 CYS 9 H 0.05 0.25 -0.63 -0.55 8.50 7.62 2jvyA9 CYS 9 HA 0.04 0.21 0.86 -0.75 4.58 4.94 2jvyA9 CYS 9 HB2 0.12 0.05 0.06 -0.04 2.97 3.16 2jvyA9 CYS 9 HB3 0.11 -0.15 0.18 -0.04 2.97 3.07 2jvyA9 GLN 10 H 0.06 0.12 0.13 -0.55 8.47 8.23 2jvyA9 GLN 10 HA 0.02 0.31 0.82 -0.75 4.36 4.75 2jvyA9 GLN 10 HB2 0.03 -0.03 0.05 -0.04 2.15 2.16 2jvyA9 GLN 10 HB3 0.01 0.01 0.15 -0.04 2.02 2.14 2jvyA9 GLN 10 HG2 0.01 0.12 -0.12 -0.04 2.40 2.37 2jvyA9 GLN 10 HG3 0.02 -0.04 -0.09 -0.04 2.39 2.23 2jvyA9 GLN 10 HE21 0.01 0.05 -0.05 -0.04 6.97 6.93 2jvyA9 GLN 10 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2jvyA9 TYR 11 H 0.11 -0.02 -0.09 -0.55 8.29 7.74 2jvyA9 TYR 11 HA -0.07 0.08 0.55 -0.75 4.56 4.37 2jvyA9 TYR 11 HB2 -0.10 -0.00 0.09 -0.04 3.06 3.01 2jvyA9 TYR 11 HB3 -0.34 -0.05 0.11 -0.04 2.98 2.66 2jvyA9 TYR 11 HD2 -0.28 -0.05 -0.14 -0.04 7.15 6.64 2jvyA9 TYR 11 HE2 -0.07 -0.03 -0.12 -0.04 6.85 6.58 2jvyA9 GLN 12 H -0.47 0.20 0.20 -0.55 8.47 7.86 2jvyA9 GLN 12 HA -0.12 0.15 0.81 -0.75 4.36 4.45 2jvyA9 GLN 12 HB2 -0.11 -0.04 -0.16 -0.04 2.15 1.80 2jvyA9 GLN 12 HB3 -0.10 0.09 -0.16 -0.04 2.02 1.81 2jvyA9 GLN 12 HG2 -0.19 0.02 0.11 -0.04 2.40 2.30 2jvyA9 GLN 12 HG3 -0.19 -0.04 -0.08 -0.04 2.39 2.05 2jvyA9 GLN 12 HE21 -0.08 -0.05 -0.13 -0.04 6.97 6.67 2jvyA9 GLN 12 HE22 -0.06 0.02 -0.05 -0.04 7.69 7.56 2jvyA9 ALA 13 H -0.02 0.58 0.00 -0.55 8.40 8.41 2jvyA9 ALA 13 HA -0.12 0.22 0.97 -0.75 4.34 4.66 2jvyA9 ALA 13 HB3 0.11 0.01 0.06 -0.04 1.41 1.55 2jvyA9 PRO 14 HA 0.05 0.10 0.44 -0.51 4.44 4.52 2jvyA9 PRO 14 HB2 0.04 0.03 -0.00 -0.04 2.28 2.31 2jvyA9 PRO 14 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 2jvyA9 PRO 14 HG2 0.03 -0.03 0.10 -0.04 2.03 2.09 2jvyA9 PRO 14 HG3 -0.00 0.08 0.08 -0.04 2.03 2.16 2jvyA9 PRO 14 HD2 -0.00 0.08 0.28 -0.04 3.68 4.00 2jvyA9 PRO 14 HD3 -0.05 0.22 0.13 -0.04 3.65 3.91 2jvyA9 ASP 15 H 0.09 0.11 -0.13 -0.55 8.40 7.92 2jvyA9 ASP 15 HA 0.14 0.30 0.95 -0.75 4.63 5.26 2jvyA9 ASP 15 HB2 -0.02 -0.07 0.11 -0.04 2.71 2.69 2jvyA9 ASP 15 HB3 0.04 0.13 -0.01 -0.04 2.70 2.82 2jvyA9 MET 16 H -0.42 0.24 0.16 -0.55 8.47 7.91 2jvyA9 MET 16 HA -0.66 0.15 0.40 -0.75 4.52 3.66 2jvyA9 MET 16 HB2 -0.52 0.05 0.06 -0.04 2.15 1.71 2jvyA9 MET 16 HB3 -1.82 0.09 0.10 -0.04 2.03 0.36 2jvyA9 MET 16 HG2 -0.36 -0.03 0.14 -0.04 2.63 2.33 2jvyA9 MET 16 HG3 -0.24 -0.00 -0.06 -0.04 2.56 2.21 2jvyA9 MET 16 HE3 -0.12 0.01 -0.03 -0.04 2.10 1.91 2jvyA9 ASP 17 H -0.14 0.07 -0.15 -0.55 8.40 7.62 2jvyA9 ASP 17 HA -0.06 0.14 0.40 -0.75 4.63 4.36 2jvyA9 ASP 17 HB2 -0.03 -0.06 0.07 -0.04 2.71 2.65 2jvyA9 ASP 17 HB3 -0.02 0.08 -0.02 -0.04 2.70 2.71 2jvyA9 THR 18 H -0.01 0.07 -0.23 -0.55 8.28 7.57 2jvyA9 THR 18 HA 0.06 0.10 0.39 -0.75 4.39 4.19 2jvyA9 THR 18 HB 0.08 0.07 0.11 -0.04 4.32 4.54 2jvyA9 THR 18 HG23 0.18 0.02 -0.07 -0.04 1.22 1.32 2jvyA9 LEU 19 H 0.04 0.25 -0.25 -0.55 8.37 7.86 2jvyA9 LEU 19 HA 0.19 0.05 0.39 -0.75 4.35 4.22 2jvyA9 LEU 19 HB2 0.14 0.13 0.09 -0.04 1.64 1.96 2jvyA9 LEU 19 HB3 0.02 0.06 0.10 -0.04 1.64 1.79 2jvyA9 LEU 19 HG 0.12 -0.04 -0.28 -0.04 1.64 1.41 2jvyA9 LEU 19 HD13 0.15 0.02 -0.18 -0.04 0.93 0.88 2jvyA9 LEU 19 HD23 0.17 -0.01 -0.25 -0.04 0.89 0.76 2jvyA9 GLN 20 H 0.01 0.51 -0.21 -0.55 8.47 8.23 2jvyA9 GLN 20 HA 0.05 0.03 0.37 -0.75 4.36 4.06 2jvyA9 GLN 20 HB2 -0.03 0.04 0.12 -0.04 2.15 2.24 2jvyA9 GLN 20 HB3 -0.01 0.07 0.14 -0.04 2.02 2.19 2jvyA9 GLN 20 HG2 0.01 0.04 -0.05 -0.04 2.40 2.35 2jvyA9 GLN 20 HG3 0.01 0.00 0.06 -0.04 2.39 2.43 2jvyA9 GLN 20 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.96 2jvyA9 GLN 20 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.58 2jvyA9 ILE 21 H 0.04 0.44 -0.22 -0.55 8.25 7.96 2jvyA9 ILE 21 HA 0.02 0.07 0.57 -0.75 4.18 4.09 2jvyA9 ILE 21 HB 0.05 0.07 0.11 -0.04 1.89 2.08 2jvyA9 ILE 21 HG12 0.01 -0.02 0.01 -0.04 1.49 1.44 2jvyA9 ILE 21 HG13 0.02 0.25 0.08 -0.04 1.21 1.51 2jvyA9 ILE 21 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2jvyA9 ILE 21 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.76 2jvyA9 HIS 22 H 0.14 0.35 -0.27 -0.55 8.41 8.07 2jvyA9 HIS 22 HA -0.09 0.02 0.47 -0.75 4.63 4.28 2jvyA9 HIS 22 HB2 -0.12 -0.02 0.08 -0.04 3.26 3.16 2jvyA9 HIS 22 HB3 0.01 0.11 0.24 -0.04 3.20 3.51 2jvyA9 HIS 22 HD2 -0.02 0.00 -0.13 -0.04 6.97 6.78 2jvyA9 HIS 22 HE1 -0.35 -0.03 -0.02 -0.04 7.75 7.31 2jvyA9 VAL 23 H 0.14 0.69 0.01 -0.55 8.24 8.53 2jvyA9 VAL 23 HA -0.06 0.05 0.41 -0.75 4.13 3.77 2jvyA9 VAL 23 HB 0.13 -0.08 -0.02 -0.04 2.12 2.11 2jvyA9 VAL 23 HG13 0.17 -0.00 -0.00 -0.04 0.97 1.09 2jvyA9 VAL 23 HG23 0.11 0.08 -0.11 -0.04 0.95 0.99 2jvyA9 MET 24 H 0.07 0.27 -0.44 -0.55 8.47 7.82 2jvyA9 MET 24 HA 0.03 0.09 0.39 -0.75 4.52 4.27 2jvyA9 MET 24 HB2 0.05 0.11 -0.20 -0.04 2.15 2.06 2jvyA9 MET 24 HB3 0.11 -0.04 0.27 -0.04 2.03 2.33 2jvyA9 MET 24 HG2 -0.04 -0.02 -0.05 -0.04 2.63 2.48 2jvyA9 MET 24 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.52 2jvyA9 MET 24 HE3 -0.03 -0.02 -0.00 -0.04 2.10 2.01 2jvyA9 GLU 25 H 0.02 0.33 0.19 -0.55 8.60 8.59 2jvyA9 GLU 25 HA 0.02 0.07 0.66 -0.75 4.29 4.28 2jvyA9 GLU 25 HB2 -0.15 -0.02 0.04 -0.04 2.09 1.92 2jvyA9 GLU 25 HB3 -0.13 -0.05 0.02 -0.04 1.99 1.80 2jvyA9 GLU 25 HG2 -0.03 -0.00 0.05 -0.04 2.34 2.32 2jvyA9 GLU 25 HG3 -0.03 0.10 -0.39 -0.04 2.34 1.98 2jvyA9 PHE 26 H 0.18 0.20 -0.10 -0.55 8.34 8.07 2jvyA9 PHE 26 HA -0.00 0.15 0.72 -0.75 4.62 4.73 2jvyA9 PHE 26 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 2jvyA9 PHE 26 HB3 0.00 -0.04 0.06 -0.04 3.06 3.04 2jvyA9 PHE 26 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.13 2jvyA9 PHE 26 HE2 -0.03 0.04 0.03 -0.04 7.38 7.38 2jvyA9 PHE 26 HZ -0.04 -0.03 0.01 -0.04 7.32 7.22 2jvyA9 ILE 27 H 0.01 0.25 -0.07 -0.55 8.25 7.88 2jvyA9 ILE 27 HA 0.06 0.16 0.97 -0.75 4.18 4.62 2jvyA9 ILE 27 HB 0.03 0.02 -0.05 -0.04 1.89 1.85 2jvyA9 ILE 27 HG12 0.02 0.03 -0.21 -0.04 1.49 1.28 2jvyA9 ILE 27 HG13 0.03 0.02 -0.03 -0.04 1.21 1.17 2jvyA9 ILE 27 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.93 2jvyA9 ILE 27 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 2jvyA9 GLU 28 H 0.06 0.18 -0.03 -0.55 8.60 8.26 2jvyA9 GLU 28 HA 0.02 0.18 0.42 -0.75 4.29 4.15 2jvyA9 GLU 28 HB2 0.04 0.07 -0.28 -0.04 2.09 1.88 2jvyA9 GLU 28 HB3 0.06 0.01 -0.06 -0.04 1.99 1.95 2jvyA9 GLU 28 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 2jvyA9 GLU 28 HG3 0.02 0.03 0.06 -0.04 2.34 2.40