============================================================================= 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 4.929 3.102 5.023 -99.200 -91.000 TYR 11 0.840 2.637 -2.453 -5.336 -99.200 -91.000 HIS 22 0.900 -1.472 -1.669 -4.362 -99.200 -91.000 PHE 26 1.000 -7.537 1.137 3.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvyA1 SER 1 HA -0.09 -0.10 0.23 -0.75 4.49 3.78 2jvyA1 SER 1 HB2 -0.17 0.08 0.08 -0.04 3.95 3.89 2jvyA1 SER 1 HB3 -0.14 -0.09 -0.03 -0.04 3.93 3.62 2jvyA1 SER 2 H -0.09 0.10 0.06 -0.55 8.46 7.99 2jvyA1 SER 2 HA -0.12 0.18 0.70 -0.75 4.49 4.50 2jvyA1 SER 2 HB2 -0.05 -0.00 0.09 -0.04 3.95 3.95 2jvyA1 SER 2 HB3 -0.06 -0.03 0.09 -0.04 3.93 3.89 2jvyA1 ASP 3 H -0.23 0.11 -0.69 -0.55 8.40 7.05 2jvyA1 ASP 3 HA -0.08 0.24 0.70 -0.75 4.63 4.74 2jvyA1 ASP 3 HB2 -0.07 0.02 -0.26 -0.04 2.71 2.36 2jvyA1 ASP 3 HB3 -0.08 -0.00 -0.33 -0.04 2.70 2.24 2jvyA1 PHE 4 H 0.09 0.83 0.12 -0.55 8.34 8.83 2jvyA1 PHE 4 HA -0.00 0.18 0.77 -0.75 4.62 4.81 2jvyA1 PHE 4 HB2 0.02 -0.06 -0.03 -0.04 3.15 3.04 2jvyA1 PHE 4 HB3 0.03 0.05 -0.03 -0.04 3.06 3.08 2jvyA1 PHE 4 HD2 0.01 -0.01 -0.24 -0.04 7.28 7.00 2jvyA1 PHE 4 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.30 2jvyA1 PHE 4 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2jvyA1 CYS 5 H 0.05 0.19 0.03 -0.55 8.50 8.21 2jvyA1 CYS 5 HA 0.01 0.06 0.74 -0.75 4.58 4.64 2jvyA1 CYS 5 HB2 0.02 -0.00 -0.02 -0.04 2.97 2.93 2jvyA1 CYS 5 HB3 0.01 0.15 -0.10 -0.04 2.97 2.99 2jvyA1 CYS 6 H 0.09 0.79 0.31 -0.55 8.50 9.14 2jvyA1 CYS 6 HA 0.17 0.13 0.61 -0.75 4.58 4.74 2jvyA1 CYS 6 HB2 0.22 0.03 0.08 -0.04 2.97 3.26 2jvyA1 CYS 6 HB3 0.22 -0.07 0.16 -0.04 2.97 3.24 2jvyA1 PRO 7 HA 0.04 0.13 0.34 -0.51 4.44 4.44 2jvyA1 PRO 7 HB2 -0.00 0.02 0.09 -0.04 2.28 2.34 2jvyA1 PRO 7 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2jvyA1 PRO 7 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2jvyA1 PRO 7 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 2jvyA1 PRO 7 HD2 0.15 0.04 0.21 -0.04 3.68 4.05 2jvyA1 PRO 7 HD3 0.09 0.28 0.27 -0.04 3.65 4.25 2jvyA1 LYS 8 H 0.12 -0.04 -0.81 -0.55 8.42 7.14 2jvyA1 LYS 8 HA 0.05 0.21 0.85 -0.75 4.32 4.68 2jvyA1 LYS 8 HB2 0.11 -0.01 -0.04 -0.04 1.87 1.89 2jvyA1 LYS 8 HB3 0.06 0.01 0.09 -0.04 1.79 1.91 2jvyA1 LYS 8 HG2 0.09 -0.10 -0.19 -0.04 1.46 1.23 2jvyA1 LYS 8 HG3 0.11 0.05 -0.03 -0.04 1.46 1.55 2jvyA1 LYS 8 HD2 0.04 0.00 0.00 -0.04 1.69 1.70 2jvyA1 LYS 8 HD3 0.03 0.14 -0.14 -0.04 1.68 1.68 2jvyA1 LYS 8 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2jvyA1 LYS 8 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.99 2jvyA1 CYS 9 H 0.11 0.46 -0.04 -0.55 8.50 8.47 2jvyA1 CYS 9 HA 0.09 0.21 0.85 -0.75 4.58 4.97 2jvyA1 CYS 9 HB2 0.22 -0.02 0.07 -0.04 2.97 3.20 2jvyA1 CYS 9 HB3 0.16 -0.06 0.17 -0.04 2.97 3.20 2jvyA1 GLN 10 H 0.09 0.16 0.14 -0.55 8.47 8.32 2jvyA1 GLN 10 HA 0.04 0.27 0.86 -0.75 4.36 4.77 2jvyA1 GLN 10 HB2 0.02 0.01 0.16 -0.04 2.15 2.30 2jvyA1 GLN 10 HB3 0.03 0.03 0.06 -0.04 2.02 2.11 2jvyA1 GLN 10 HG2 0.06 -0.03 0.06 -0.04 2.40 2.45 2jvyA1 GLN 10 HG3 0.06 -0.00 -0.17 -0.04 2.39 2.24 2jvyA1 GLN 10 HE21 0.03 0.01 -0.00 -0.04 6.97 6.96 2jvyA1 GLN 10 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.69 2jvyA1 TYR 11 H 0.17 -0.04 -0.14 -0.55 8.29 7.74 2jvyA1 TYR 11 HA -0.04 0.10 0.55 -0.75 4.56 4.41 2jvyA1 TYR 11 HB2 -0.02 0.01 0.08 -0.04 3.06 3.08 2jvyA1 TYR 11 HB3 -0.20 -0.03 0.07 -0.04 2.98 2.77 2jvyA1 TYR 11 HD2 -0.36 -0.04 -0.15 -0.04 7.15 6.56 2jvyA1 TYR 11 HE2 -0.12 -0.03 -0.10 -0.04 6.85 6.56 2jvyA1 GLN 12 H -0.60 0.22 0.18 -0.55 8.47 7.72 2jvyA1 GLN 12 HA -0.13 0.15 0.93 -0.75 4.36 4.55 2jvyA1 GLN 12 HB2 -0.12 -0.03 -0.22 -0.04 2.15 1.74 2jvyA1 GLN 12 HB3 -0.10 0.06 -0.18 -0.04 2.02 1.76 2jvyA1 GLN 12 HG2 -0.22 0.00 0.10 -0.04 2.40 2.25 2jvyA1 GLN 12 HG3 -0.20 -0.01 -0.06 -0.04 2.39 2.08 2jvyA1 GLN 12 HE21 -0.09 -0.03 -0.16 -0.04 6.97 6.64 2jvyA1 GLN 12 HE22 -0.07 0.01 -0.08 -0.04 7.69 7.50 2jvyA1 ALA 13 H -0.02 0.80 0.20 -0.55 8.40 8.83 2jvyA1 ALA 13 HA -0.13 0.23 0.88 -0.75 4.34 4.57 2jvyA1 ALA 13 HB3 0.15 -0.00 0.03 -0.04 1.41 1.55 2jvyA1 PRO 14 HA 0.01 0.15 0.42 -0.51 4.44 4.50 2jvyA1 PRO 14 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 2jvyA1 PRO 14 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 2jvyA1 PRO 14 HG2 0.04 -0.03 0.08 -0.04 2.03 2.08 2jvyA1 PRO 14 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 2jvyA1 PRO 14 HD2 0.04 0.05 0.25 -0.04 3.68 3.99 2jvyA1 PRO 14 HD3 -0.05 0.23 0.23 -0.04 3.65 4.02 2jvyA1 ASP 15 H 0.11 0.10 -0.32 -0.55 8.40 7.74 2jvyA1 ASP 15 HA 0.24 0.30 0.80 -0.75 4.63 5.22 2jvyA1 ASP 15 HB2 0.07 0.18 -0.15 -0.04 2.71 2.76 2jvyA1 ASP 15 HB3 0.05 -0.13 0.02 -0.04 2.70 2.61 2jvyA1 MET 16 H -0.08 0.27 0.13 -0.55 8.47 8.24 2jvyA1 MET 16 HA -0.46 0.14 0.38 -0.75 4.52 3.83 2jvyA1 MET 16 HB2 -0.56 0.05 0.05 -0.04 2.15 1.64 2jvyA1 MET 16 HB3 -1.86 0.11 0.08 -0.04 2.03 0.32 2jvyA1 MET 16 HG2 -0.20 -0.03 0.13 -0.04 2.63 2.48 2jvyA1 MET 16 HG3 -0.19 -0.01 -0.05 -0.04 2.56 2.27 2jvyA1 MET 16 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 2jvyA1 ASP 17 H -0.07 0.10 -0.12 -0.55 8.40 7.76 2jvyA1 ASP 17 HA -0.04 0.15 0.50 -0.75 4.63 4.48 2jvyA1 ASP 17 HB2 -0.03 0.05 0.08 -0.04 2.71 2.77 2jvyA1 ASP 17 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 2jvyA1 THR 18 H 0.02 0.03 -0.33 -0.55 8.28 7.44 2jvyA1 THR 18 HA 0.05 0.12 0.43 -0.75 4.39 4.23 2jvyA1 THR 18 HB 0.08 0.08 0.11 -0.04 4.32 4.56 2jvyA1 THR 18 HG23 0.11 0.02 -0.01 -0.04 1.22 1.30 2jvyA1 LEU 19 H 0.05 0.40 -0.19 -0.55 8.37 8.08 2jvyA1 LEU 19 HA 0.19 0.05 0.44 -0.75 4.35 4.27 2jvyA1 LEU 19 HB2 0.13 0.05 0.10 -0.04 1.64 1.89 2jvyA1 LEU 19 HB3 0.02 0.11 0.12 -0.04 1.64 1.84 2jvyA1 LEU 19 HG 0.18 -0.04 -0.16 -0.04 1.64 1.58 2jvyA1 LEU 19 HD13 0.20 0.01 -0.05 -0.04 0.93 1.05 2jvyA1 LEU 19 HD23 0.16 0.01 -0.20 -0.04 0.89 0.83 2jvyA1 GLN 20 H 0.01 0.42 -0.28 -0.55 8.47 8.07 2jvyA1 GLN 20 HA -0.00 0.01 0.44 -0.75 4.36 4.05 2jvyA1 GLN 20 HB2 -0.03 0.05 0.15 -0.04 2.15 2.28 2jvyA1 GLN 20 HB3 -0.03 0.14 0.17 -0.04 2.02 2.26 2jvyA1 GLN 20 HG2 -0.04 -0.01 0.01 -0.04 2.40 2.32 2jvyA1 GLN 20 HG3 -0.06 0.02 -0.09 -0.04 2.39 2.21 2jvyA1 GLN 20 HE21 -0.18 -0.02 0.24 -0.04 6.97 6.97 2jvyA1 GLN 20 HE22 -0.42 0.00 0.10 -0.04 7.69 7.33 2jvyA1 ILE 21 H 0.02 0.35 -0.34 -0.55 8.25 7.73 2jvyA1 ILE 21 HA -0.03 0.06 0.54 -0.75 4.18 3.99 2jvyA1 ILE 21 HB 0.03 0.11 0.14 -0.04 1.89 2.14 2jvyA1 ILE 21 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 2jvyA1 ILE 21 HG13 0.00 0.27 0.09 -0.04 1.21 1.53 2jvyA1 ILE 21 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2jvyA1 ILE 21 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 2jvyA1 HIS 22 H 0.13 0.36 -0.18 -0.55 8.41 8.16 2jvyA1 HIS 22 HA -0.08 0.03 0.43 -0.75 4.63 4.25 2jvyA1 HIS 22 HB2 -0.02 -0.04 0.08 -0.04 3.26 3.24 2jvyA1 HIS 22 HB3 0.05 0.07 0.25 -0.04 3.20 3.53 2jvyA1 HIS 22 HD2 0.08 -0.01 -0.08 -0.04 6.97 6.92 2jvyA1 HIS 22 HE1 -0.36 -0.03 -0.04 -0.04 7.75 7.28 2jvyA1 VAL 23 H 0.10 0.63 0.01 -0.55 8.24 8.42 2jvyA1 VAL 23 HA -0.14 0.01 0.41 -0.75 4.13 3.66 2jvyA1 VAL 23 HB 0.03 0.09 -0.03 -0.04 2.12 2.17 2jvyA1 VAL 23 HG13 0.33 -0.02 0.02 -0.04 0.97 1.25 2jvyA1 VAL 23 HG23 -0.06 0.03 0.07 -0.04 0.95 0.95 2jvyA1 MET 24 H -0.12 0.25 -0.35 -0.55 8.47 7.71 2jvyA1 MET 24 HA -0.14 0.00 0.37 -0.75 4.52 4.00 2jvyA1 MET 24 HB2 -0.11 0.15 -0.13 -0.04 2.15 2.03 2jvyA1 MET 24 HB3 -0.12 0.13 0.22 -0.04 2.03 2.21 2jvyA1 MET 24 HG2 -0.08 -0.05 0.05 -0.04 2.63 2.51 2jvyA1 MET 24 HG3 -0.10 -0.05 0.06 -0.04 2.56 2.43 2jvyA1 MET 24 HE3 -0.05 -0.03 -0.00 -0.04 2.10 1.98 2jvyA1 GLU 25 H -0.41 0.05 0.01 -0.55 8.60 7.71 2jvyA1 GLU 25 HA -0.89 -0.06 0.28 -0.75 4.29 2.86 2jvyA1 GLU 25 HB2 -0.19 0.29 0.07 -0.04 2.09 2.21 2jvyA1 GLU 25 HB3 -0.20 -0.12 0.21 -0.04 1.99 1.84 2jvyA1 GLU 25 HG2 -0.19 -0.05 0.02 -0.04 2.34 2.09 2jvyA1 GLU 25 HG3 -0.16 -0.02 -0.25 -0.04 2.34 1.86 2jvyA1 PHE 26 H -0.18 0.15 0.18 -0.55 8.34 7.93 2jvyA1 PHE 26 HA -0.01 0.32 0.80 -0.75 4.62 4.98 2jvyA1 PHE 26 HB2 -0.00 -0.20 -0.00 -0.04 3.15 2.91 2jvyA1 PHE 26 HB3 -0.00 0.02 0.10 -0.04 3.06 3.14 2jvyA1 PHE 26 HD2 0.00 0.04 -0.08 -0.04 7.28 7.20 2jvyA1 PHE 26 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 2jvyA1 PHE 26 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.23 2jvyA1 ILE 27 H 0.17 0.18 0.10 -0.55 8.25 8.15 2jvyA1 ILE 27 HA 0.05 0.24 0.84 -0.75 4.18 4.56 2jvyA1 ILE 27 HB 0.04 -0.01 0.08 -0.04 1.89 1.96 2jvyA1 ILE 27 HG12 0.02 0.07 -0.09 -0.04 1.49 1.45 2jvyA1 ILE 27 HG13 0.06 -0.05 -0.02 -0.04 1.21 1.16 2jvyA1 ILE 27 HG23 0.02 0.01 0.12 -0.04 0.93 1.04 2jvyA1 ILE 27 HD13 0.02 0.01 0.01 -0.04 0.88 0.87 2jvyA1 GLU 28 H 0.17 -0.04 -0.44 -0.55 8.60 7.74 2jvyA1 GLU 28 HA 0.03 0.28 0.72 -0.75 4.29 4.57 2jvyA1 GLU 28 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.03 2jvyA1 GLU 28 HB3 -0.02 0.05 0.03 -0.04 1.99 2.00 2jvyA1 GLU 28 HG2 0.00 0.07 -0.09 -0.04 2.34 2.28 2jvyA1 GLU 28 HG3 0.04 -0.13 -0.41 -0.04 2.34 1.80