============================================================================= 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 5.130 3.582 4.498 -99.200 -91.000 TYR 11 0.840 2.575 -2.248 -5.199 -99.200 -91.000 HIS 22 0.900 -1.488 -1.671 -4.211 -99.200 -91.000 PHE 26 1.000 -7.942 -2.977 -1.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvyA2 SER 1 HA -0.05 -0.01 0.14 -0.75 4.49 3.81 2jvyA2 SER 1 HB2 -0.04 0.00 -0.01 -0.04 3.95 3.86 2jvyA2 SER 1 HB3 -0.04 0.00 0.12 -0.04 3.93 3.97 2jvyA2 SER 2 H -0.10 0.22 0.08 -0.55 8.46 8.12 2jvyA2 SER 2 HA -0.16 0.11 0.52 -0.75 4.49 4.20 2jvyA2 SER 2 HB2 -0.10 -0.04 0.20 -0.04 3.95 3.96 2jvyA2 SER 2 HB3 -0.07 0.09 -0.03 -0.04 3.93 3.88 2jvyA2 ASP 3 H -0.19 0.11 0.06 -0.55 8.40 7.84 2jvyA2 ASP 3 HA -0.19 0.15 0.37 -0.75 4.63 4.20 2jvyA2 ASP 3 HB2 -0.10 0.01 -0.06 -0.04 2.71 2.52 2jvyA2 ASP 3 HB3 -0.07 0.04 -0.01 -0.04 2.70 2.63 2jvyA2 PHE 4 H 0.06 0.49 0.24 -0.55 8.34 8.58 2jvyA2 PHE 4 HA -0.00 0.19 0.87 -0.75 4.62 4.92 2jvyA2 PHE 4 HB2 0.00 0.08 0.04 -0.04 3.15 3.24 2jvyA2 PHE 4 HB3 0.02 -0.03 0.09 -0.04 3.06 3.10 2jvyA2 PHE 4 HD2 0.01 0.02 -0.21 -0.04 7.28 7.06 2jvyA2 PHE 4 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 2jvyA2 PHE 4 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 2jvyA2 CYS 5 H 0.18 0.28 0.21 -0.55 8.50 8.61 2jvyA2 CYS 5 HA 0.05 0.03 1.02 -0.75 4.58 4.93 2jvyA2 CYS 5 HB2 0.01 0.02 -0.34 -0.04 2.97 2.62 2jvyA2 CYS 5 HB3 0.04 -0.00 -0.10 -0.04 2.97 2.87 2jvyA2 CYS 6 H 0.10 0.77 0.38 -0.55 8.50 9.20 2jvyA2 CYS 6 HA 0.17 0.22 0.98 -0.75 4.58 5.19 2jvyA2 CYS 6 HB2 0.32 0.00 0.06 -0.04 2.97 3.31 2jvyA2 CYS 6 HB3 0.29 -0.02 0.24 -0.04 2.97 3.44 2jvyA2 PRO 7 HA 0.03 0.12 0.35 -0.51 4.44 4.43 2jvyA2 PRO 7 HB2 -0.00 0.04 0.13 -0.04 2.28 2.40 2jvyA2 PRO 7 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2jvyA2 PRO 7 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.01 2jvyA2 PRO 7 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 2jvyA2 PRO 7 HD2 0.09 0.07 0.22 -0.04 3.68 4.02 2jvyA2 PRO 7 HD3 0.08 0.30 0.23 -0.04 3.65 4.22 2jvyA2 LYS 8 H 0.04 -0.01 -0.84 -0.55 8.42 7.06 2jvyA2 LYS 8 HA -0.07 0.22 0.85 -0.75 4.32 4.57 2jvyA2 LYS 8 HB2 -0.32 -0.02 -0.05 -0.04 1.87 1.45 2jvyA2 LYS 8 HB3 -0.32 0.01 0.11 -0.04 1.79 1.55 2jvyA2 LYS 8 HG2 -0.21 0.07 -0.10 -0.04 1.46 1.18 2jvyA2 LYS 8 HG3 -0.17 -0.10 -0.36 -0.04 1.46 0.79 2jvyA2 LYS 8 HD2 -1.01 -0.02 -0.05 -0.04 1.69 0.57 2jvyA2 LYS 8 HD3 -0.82 -0.00 -0.03 -0.04 1.68 0.79 2jvyA2 LYS 8 HE2 -0.20 0.00 -0.03 -0.04 2.99 2.72 2jvyA2 LYS 8 HE3 -0.16 -0.04 -0.05 -0.04 2.99 2.70 2jvyA2 CYS 9 H 0.09 0.43 0.04 -0.55 8.50 8.51 2jvyA2 CYS 9 HA 0.09 0.17 0.75 -0.75 4.58 4.84 2jvyA2 CYS 9 HB2 0.35 -0.03 0.02 -0.04 2.97 3.27 2jvyA2 CYS 9 HB3 0.23 -0.02 0.06 -0.04 2.97 3.20 2jvyA2 GLN 10 H 0.11 0.17 0.08 -0.55 8.47 8.28 2jvyA2 GLN 10 HA 0.06 0.19 0.71 -0.75 4.36 4.57 2jvyA2 GLN 10 HB2 0.08 -0.01 0.19 -0.04 2.15 2.37 2jvyA2 GLN 10 HB3 0.05 0.02 0.18 -0.04 2.02 2.23 2jvyA2 GLN 10 HG2 0.04 0.02 0.03 -0.04 2.40 2.44 2jvyA2 GLN 10 HG3 0.04 0.04 -0.06 -0.04 2.39 2.37 2jvyA2 GLN 10 HE21 0.04 0.00 0.03 -0.04 6.97 7.00 2jvyA2 GLN 10 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 2jvyA2 TYR 11 H 0.15 0.48 -0.66 -0.55 8.29 7.72 2jvyA2 TYR 11 HA -0.03 0.19 0.94 -0.75 4.56 4.91 2jvyA2 TYR 11 HB2 0.03 -0.00 -0.20 -0.04 3.06 2.85 2jvyA2 TYR 11 HB3 -0.17 -0.04 0.01 -0.04 2.98 2.75 2jvyA2 TYR 11 HD2 -0.36 -0.02 -0.16 -0.04 7.15 6.57 2jvyA2 TYR 11 HE2 -0.12 -0.03 -0.11 -0.04 6.85 6.55 2jvyA2 GLN 12 H -0.44 0.25 0.14 -0.55 8.47 7.88 2jvyA2 GLN 12 HA -0.09 0.03 1.15 -0.75 4.36 4.69 2jvyA2 GLN 12 HB2 -0.08 0.15 0.04 -0.04 2.15 2.21 2jvyA2 GLN 12 HB3 -0.06 -0.02 -0.02 -0.04 2.02 1.87 2jvyA2 GLN 12 HG2 -0.15 -0.04 0.07 -0.04 2.40 2.24 2jvyA2 GLN 12 HG3 -0.16 -0.01 0.10 -0.04 2.39 2.28 2jvyA2 GLN 12 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.86 2jvyA2 GLN 12 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.58 2jvyA2 ALA 13 H -0.02 0.23 -0.00 -0.55 8.40 8.06 2jvyA2 ALA 13 HA -0.18 0.22 0.81 -0.75 4.34 4.44 2jvyA2 ALA 13 HB3 0.11 -0.01 -0.00 -0.04 1.41 1.47 2jvyA2 PRO 14 HA 0.06 0.09 0.49 -0.51 4.44 4.57 2jvyA2 PRO 14 HB2 0.03 0.03 0.10 -0.04 2.28 2.40 2jvyA2 PRO 14 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2jvyA2 PRO 14 HG2 0.03 -0.01 0.00 -0.04 2.03 2.00 2jvyA2 PRO 14 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2jvyA2 PRO 14 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 2jvyA2 PRO 14 HD3 -0.08 0.28 0.27 -0.04 3.65 4.07 2jvyA2 ASP 15 H 0.12 0.07 -0.57 -0.55 8.40 7.47 2jvyA2 ASP 15 HA 0.15 0.27 0.87 -0.75 4.63 5.16 2jvyA2 ASP 15 HB2 0.05 0.17 -0.13 -0.04 2.71 2.75 2jvyA2 ASP 15 HB3 0.03 -0.05 -0.01 -0.04 2.70 2.62 2jvyA2 MET 16 H -0.17 0.21 0.15 -0.55 8.47 8.12 2jvyA2 MET 16 HA -0.92 0.18 0.48 -0.75 4.52 3.51 2jvyA2 MET 16 HB2 -0.86 0.10 0.09 -0.04 2.15 1.44 2jvyA2 MET 16 HB3 -0.26 -0.03 0.14 -0.04 2.03 1.83 2jvyA2 MET 16 HG2 -0.25 -0.02 -0.15 -0.04 2.63 2.17 2jvyA2 MET 16 HG3 -0.55 0.04 0.03 -0.04 2.56 2.04 2jvyA2 MET 16 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.96 2jvyA2 ASP 17 H -0.11 0.09 0.04 -0.55 8.40 7.87 2jvyA2 ASP 17 HA -0.07 0.16 0.35 -0.75 4.63 4.31 2jvyA2 ASP 17 HB2 -0.04 0.06 0.10 -0.04 2.71 2.78 2jvyA2 ASP 17 HB3 -0.03 -0.05 0.09 -0.04 2.70 2.67 2jvyA2 THR 18 H -0.03 0.03 -0.22 -0.55 8.28 7.51 2jvyA2 THR 18 HA 0.02 0.12 0.37 -0.75 4.39 4.14 2jvyA2 THR 18 HB 0.04 0.02 -0.03 -0.04 4.32 4.30 2jvyA2 THR 18 HG23 0.09 0.03 -0.06 -0.04 1.22 1.23 2jvyA2 LEU 19 H -0.03 0.22 -0.54 -0.55 8.37 7.47 2jvyA2 LEU 19 HA 0.13 0.03 0.36 -0.75 4.35 4.12 2jvyA2 LEU 19 HB2 0.04 0.03 0.08 -0.04 1.64 1.76 2jvyA2 LEU 19 HB3 -0.09 0.15 0.13 -0.04 1.64 1.78 2jvyA2 LEU 19 HG 0.11 -0.00 -0.21 -0.04 1.64 1.50 2jvyA2 LEU 19 HD13 0.16 -0.03 -0.16 -0.04 0.93 0.86 2jvyA2 LEU 19 HD23 0.12 0.03 -0.07 -0.04 0.89 0.92 2jvyA2 GLN 20 H -0.04 0.42 -0.21 -0.55 8.47 8.09 2jvyA2 GLN 20 HA 0.01 0.04 0.33 -0.75 4.36 3.99 2jvyA2 GLN 20 HB2 -0.03 0.09 0.15 -0.04 2.15 2.32 2jvyA2 GLN 20 HB3 -0.02 0.00 0.01 -0.04 2.02 1.96 2jvyA2 GLN 20 HG2 -0.09 0.32 0.06 -0.04 2.40 2.64 2jvyA2 GLN 20 HG3 -0.05 -0.06 -0.02 -0.04 2.39 2.22 2jvyA2 GLN 20 HE21 -0.05 -0.02 -0.10 -0.04 6.97 6.76 2jvyA2 GLN 20 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 2jvyA2 ILE 21 H 0.00 0.38 -0.28 -0.55 8.25 7.80 2jvyA2 ILE 21 HA -0.04 0.07 0.51 -0.75 4.18 3.97 2jvyA2 ILE 21 HB 0.01 0.13 0.11 -0.04 1.89 2.10 2jvyA2 ILE 21 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 2jvyA2 ILE 21 HG13 -0.01 0.21 0.07 -0.04 1.21 1.44 2jvyA2 ILE 21 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2jvyA2 ILE 21 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 2jvyA2 HIS 22 H 0.09 0.34 -0.20 -0.55 8.41 8.09 2jvyA2 HIS 22 HA -0.13 0.03 0.42 -0.75 4.63 4.20 2jvyA2 HIS 22 HB2 -0.10 -0.02 0.08 -0.04 3.26 3.19 2jvyA2 HIS 22 HB3 0.03 0.12 0.20 -0.04 3.20 3.51 2jvyA2 HIS 22 HD2 0.14 0.02 -0.20 -0.04 6.97 6.89 2jvyA2 HIS 22 HE1 -0.31 -0.02 -0.05 -0.04 7.75 7.32 2jvyA2 VAL 23 H 0.09 0.68 -0.11 -0.55 8.24 8.35 2jvyA2 VAL 23 HA -0.04 0.07 0.59 -0.75 4.13 4.00 2jvyA2 VAL 23 HB 0.27 -0.04 0.14 -0.04 2.12 2.45 2jvyA2 VAL 23 HG13 0.33 -0.00 -0.02 -0.04 0.97 1.24 2jvyA2 VAL 23 HG23 0.08 0.08 -0.06 -0.04 0.95 1.01 2jvyA2 MET 24 H -0.15 0.25 -0.75 -0.55 8.47 7.28 2jvyA2 MET 24 HA -0.09 0.10 0.45 -0.75 4.52 4.22 2jvyA2 MET 24 HB2 -0.07 0.12 0.22 -0.04 2.15 2.37 2jvyA2 MET 24 HB3 -0.13 0.10 0.09 -0.04 2.03 2.05 2jvyA2 MET 24 HG2 -0.07 -0.07 0.03 -0.04 2.63 2.48 2jvyA2 MET 24 HG3 -0.09 -0.03 0.01 -0.04 2.56 2.40 2jvyA2 MET 24 HE3 -0.04 -0.02 0.01 -0.04 2.10 2.01 2jvyA2 GLU 25 H -0.59 0.19 -0.51 -0.55 8.60 7.15 2jvyA2 GLU 25 HA -0.32 0.04 0.41 -0.75 4.29 3.67 2jvyA2 GLU 25 HB2 -1.85 0.01 0.00 -0.04 2.09 0.21 2jvyA2 GLU 25 HB3 -0.50 -0.05 0.08 -0.04 1.99 1.47 2jvyA2 GLU 25 HG2 -0.31 -0.04 0.02 -0.04 2.34 1.98 2jvyA2 GLU 25 HG3 -0.51 0.18 0.07 -0.04 2.34 2.04 2jvyA2 PHE 26 H -0.44 0.45 -0.55 -0.55 8.34 7.24 2jvyA2 PHE 26 HA -0.02 0.12 0.88 -0.75 4.62 4.85 2jvyA2 PHE 26 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.12 2jvyA2 PHE 26 HB3 -0.01 -0.05 0.04 -0.04 3.06 3.01 2jvyA2 PHE 26 HD2 -0.02 0.06 -0.09 -0.04 7.28 7.19 2jvyA2 PHE 26 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.21 2jvyA2 PHE 26 HZ -0.11 0.00 -0.05 -0.04 7.32 7.12 2jvyA2 ILE 27 H 0.12 0.11 0.16 -0.55 8.25 8.09 2jvyA2 ILE 27 HA 0.04 0.24 0.78 -0.75 4.18 4.49 2jvyA2 ILE 27 HB 0.02 -0.00 0.10 -0.04 1.89 1.97 2jvyA2 ILE 27 HG12 0.04 0.03 -0.21 -0.04 1.49 1.31 2jvyA2 ILE 27 HG13 0.03 -0.00 -0.02 -0.04 1.21 1.17 2jvyA2 ILE 27 HG23 0.02 0.02 -0.04 -0.04 0.93 0.88 2jvyA2 ILE 27 HD13 0.05 -0.02 0.09 -0.04 0.88 0.96 2jvyA2 GLU 28 H 0.10 0.04 -0.07 -0.55 8.60 8.12 2jvyA2 GLU 28 HA 0.04 0.27 0.65 -0.75 4.29 4.50 2jvyA2 GLU 28 HB2 0.03 0.03 -0.15 -0.04 2.09 1.96 2jvyA2 GLU 28 HB3 0.02 -0.01 0.04 -0.04 1.99 1.99 2jvyA2 GLU 28 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2jvyA2 GLU 28 HG3 0.02 0.04 0.04 -0.04 2.34 2.40