============================================================================= 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 15 1.000 0.560 -11.392 6.338 -99.200 -91.000 HIS 19 0.900 8.671 -9.024 1.460 -99.200 -91.000 TYR 22 0.840 -0.956 -5.891 -3.726 -99.200 -91.000 PHE 26 1.000 -1.860 -0.516 -6.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1beiA12 ARG 1 HA 0.00 -0.07 0.14 -0.75 4.34 3.66 1beiA12 ARG 1 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 1beiA12 ARG 1 HB3 0.01 0.08 0.00 -0.04 1.80 1.85 1beiA12 ARG 1 HG2 0.01 0.02 0.11 -0.04 1.67 1.77 1beiA12 ARG 1 HG3 0.00 -0.04 0.11 -0.04 1.67 1.70 1beiA12 ARG 1 HD2 0.01 0.03 0.03 -0.04 3.22 3.24 1beiA12 ARG 1 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 1beiA12 SER 2 H 0.00 0.01 0.09 -0.55 8.46 8.02 1beiA12 SER 2 HA 0.01 0.11 0.59 -0.75 4.49 4.44 1beiA12 SER 2 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 1beiA12 SER 2 HB3 0.00 -0.01 0.00 -0.04 3.93 3.88 1beiA12 CYS 3 H 0.01 0.20 0.14 -0.55 8.50 8.30 1beiA12 CYS 3 HA 0.02 0.15 0.73 -0.75 4.58 4.72 1beiA12 CYS 3 HB2 0.01 0.02 0.09 -0.04 2.97 3.05 1beiA12 CYS 3 HB3 0.01 -0.18 -0.15 -0.04 2.97 2.62 1beiA12 ILE 4 H 0.02 0.34 0.15 -0.55 8.25 8.21 1beiA12 ILE 4 HA 0.01 0.10 0.85 -0.75 4.18 4.39 1beiA12 ILE 4 HB 0.00 0.07 0.09 -0.04 1.89 2.02 1beiA12 ILE 4 HG12 0.00 0.01 -0.05 -0.04 1.49 1.41 1beiA12 ILE 4 HG13 0.01 -0.05 0.08 -0.04 1.21 1.20 1beiA12 ILE 4 HG23 0.00 -0.00 -0.23 -0.04 0.93 0.66 1beiA12 ILE 4 HD13 -0.00 0.02 -0.25 -0.04 0.88 0.60 1beiA12 ASP 5 H 0.01 0.13 0.20 -0.55 8.40 8.20 1beiA12 ASP 5 HA 0.05 0.19 0.76 -0.75 4.63 4.87 1beiA12 ASP 5 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 1beiA12 ASP 5 HB3 0.03 0.02 0.26 -0.04 2.70 2.97 1beiA12 THR 6 H 0.05 0.61 0.38 -0.55 8.28 8.76 1beiA12 THR 6 HA -0.02 0.13 0.61 -0.75 4.39 4.35 1beiA12 THR 6 HB -0.03 0.08 -0.24 -0.04 4.32 4.09 1beiA12 THR 6 HG23 -0.12 0.00 0.08 -0.04 1.22 1.14 1beiA12 ILE 7 H 0.02 0.09 0.16 -0.55 8.25 7.97 1beiA12 ILE 7 HA 0.00 0.26 0.83 -0.75 4.18 4.52 1beiA12 ILE 7 HB 0.18 -0.02 -0.25 -0.04 1.89 1.76 1beiA12 ILE 7 HG12 0.09 -0.08 -0.15 -0.04 1.49 1.30 1beiA12 ILE 7 HG13 -0.08 0.15 -0.04 -0.04 1.21 1.20 1beiA12 ILE 7 HG23 0.06 -0.05 -0.36 -0.04 0.93 0.54 1beiA12 ILE 7 HD13 0.13 0.02 0.05 -0.04 0.88 1.04 1beiA12 PRO 8 HA -0.03 0.14 0.78 -0.51 4.44 4.82 1beiA12 PRO 8 HB2 -0.05 -0.02 0.08 -0.04 2.28 2.25 1beiA12 PRO 8 HB3 -0.04 0.13 0.13 -0.04 2.02 2.20 1beiA12 PRO 8 HG2 -0.11 -0.15 0.18 -0.04 2.03 1.91 1beiA12 PRO 8 HG3 -0.06 0.14 0.09 -0.04 2.03 2.15 1beiA12 PRO 8 HD2 -0.06 0.10 0.24 -0.04 3.68 3.93 1beiA12 PRO 8 HD3 -0.04 0.22 0.08 -0.04 3.65 3.87 1beiA12 LYS 9 H -0.04 0.30 0.06 -0.55 8.42 8.19 1beiA12 LYS 9 HA -0.04 0.07 0.24 -0.75 4.32 3.83 1beiA12 LYS 9 HB2 -0.05 0.15 -0.06 -0.04 1.87 1.87 1beiA12 LYS 9 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 1beiA12 LYS 9 HG2 -0.04 0.05 0.03 -0.04 1.46 1.46 1beiA12 LYS 9 HG3 -0.06 -0.15 -0.07 -0.04 1.46 1.14 1beiA12 LYS 9 HD2 -0.05 0.09 -0.06 -0.04 1.69 1.63 1beiA12 LYS 9 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 1beiA12 LYS 9 HE2 -0.11 -0.04 -0.52 -0.04 2.99 2.27 1beiA12 LYS 9 HE3 -0.09 0.03 -0.10 -0.04 2.99 2.80 1beiA12 SER 10 H -0.07 0.04 -0.56 -0.55 8.46 7.32 1beiA12 SER 10 HA -0.13 0.05 0.32 -0.75 4.49 3.98 1beiA12 SER 10 HB2 -0.07 0.07 -0.04 -0.04 3.95 3.87 1beiA12 SER 10 HB3 -0.06 0.03 0.05 -0.04 3.93 3.91 1beiA12 ARG 11 H -0.15 0.65 -0.34 -0.55 8.46 8.07 1beiA12 ARG 11 HA -0.22 0.11 0.58 -0.75 4.34 4.06 1beiA12 ARG 11 HB2 -0.27 -0.01 0.13 -0.04 1.90 1.70 1beiA12 ARG 11 HB3 -0.50 0.01 0.00 -0.04 1.80 1.27 1beiA12 ARG 11 HG2 -0.90 0.00 0.04 -0.04 1.67 0.77 1beiA12 ARG 11 HG3 -1.80 -0.02 0.08 -0.04 1.67 -0.11 1beiA12 ARG 11 HD2 -0.19 0.02 0.08 -0.04 3.22 3.08 1beiA12 ARG 11 HD3 -0.18 -0.00 0.03 -0.04 3.22 3.02 1beiA12 CYS 12 H -0.13 0.20 -0.42 -0.55 8.50 7.59 1beiA12 CYS 12 HA 0.06 0.05 0.52 -0.75 4.58 4.47 1beiA12 CYS 12 HB2 -0.03 0.00 0.05 -0.04 2.97 2.95 1beiA12 CYS 12 HB3 0.03 0.01 -0.03 -0.04 2.97 2.94 1beiA12 THR 13 H -0.15 0.15 -0.86 -0.55 8.28 6.87 1beiA12 THR 13 HA -0.26 0.12 0.37 -0.75 4.39 3.86 1beiA12 THR 13 HB -0.45 0.18 0.18 -0.04 4.32 4.18 1beiA12 THR 13 HG23 -0.28 -0.04 -0.01 -0.04 1.22 0.85 1beiA12 ALA 14 H -0.36 0.19 0.16 -0.55 8.40 7.84 1beiA12 ALA 14 HA -0.01 0.15 0.33 -0.75 4.34 4.06 1beiA12 ALA 14 HB3 0.11 0.03 0.08 -0.04 1.41 1.59 1beiA12 PHE 15 H -0.38 -0.05 -0.71 -0.55 8.34 6.64 1beiA12 PHE 15 HA 0.11 0.14 0.37 -0.75 4.62 4.48 1beiA12 PHE 15 HB2 0.05 0.04 -0.08 -0.04 3.15 3.12 1beiA12 PHE 15 HB3 0.04 0.05 0.03 -0.04 3.06 3.14 1beiA12 PHE 15 HD2 0.03 0.01 -0.08 -0.04 7.28 7.20 1beiA12 PHE 15 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1beiA12 PHE 15 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 1beiA12 GLN 16 H 0.07 0.40 -0.27 -0.55 8.47 8.13 1beiA12 GLN 16 HA 0.21 0.10 0.88 -0.75 4.36 4.79 1beiA12 GLN 16 HB2 0.16 0.12 0.22 -0.04 2.15 2.61 1beiA12 GLN 16 HB3 0.35 -0.07 0.21 -0.04 2.02 2.47 1beiA12 GLN 16 HG2 0.21 -0.11 -0.46 -0.04 2.40 2.01 1beiA12 GLN 16 HG3 0.09 0.02 -0.01 -0.04 2.39 2.45 1beiA12 GLN 16 HE21 0.17 0.02 -0.04 -0.04 6.97 7.08 1beiA12 GLN 16 HE22 0.19 -0.01 0.01 -0.04 7.69 7.84 1beiA12 CYS 17 H 0.05 0.68 -0.11 -0.55 8.50 8.57 1beiA12 CYS 17 HA 0.02 -0.03 0.25 -0.75 4.58 4.07 1beiA12 CYS 17 HB2 -0.01 0.29 -0.18 -0.04 2.97 3.02 1beiA12 CYS 17 HB3 0.00 -0.01 -0.08 -0.04 2.97 2.85 1beiA12 LYS 18 H 0.03 0.04 -0.91 -0.55 8.42 7.03 1beiA12 LYS 18 HA -0.12 0.25 0.79 -0.75 4.32 4.49 1beiA12 LYS 18 HB2 -0.07 -0.00 -0.17 -0.04 1.87 1.59 1beiA12 LYS 18 HB3 -0.16 0.06 -0.05 -0.04 1.79 1.60 1beiA12 LYS 18 HG2 -0.32 -0.03 0.06 -0.04 1.46 1.12 1beiA12 LYS 18 HG3 -0.18 0.02 0.13 -0.04 1.46 1.39 1beiA12 LYS 18 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 1beiA12 LYS 18 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.61 1beiA12 LYS 18 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.96 1beiA12 LYS 18 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1beiA12 HIS 19 H 0.02 0.35 -0.34 -0.55 8.41 7.89 1beiA12 HIS 19 HA -0.00 0.17 0.79 -0.75 4.63 4.83 1beiA12 HIS 19 HB2 0.05 0.11 0.20 -0.04 3.26 3.58 1beiA12 HIS 19 HB3 0.02 -0.06 0.04 -0.04 3.20 3.16 1beiA12 HIS 19 HD2 0.07 0.17 -0.07 -0.04 6.97 7.11 1beiA12 HIS 19 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 1beiA12 SER 20 H 0.10 0.28 0.32 -0.55 8.46 8.62 1beiA12 SER 20 HA -0.10 0.13 0.64 -0.75 4.49 4.40 1beiA12 SER 20 HB2 0.10 -0.01 0.30 -0.04 3.95 4.29 1beiA12 SER 20 HB3 -0.47 -0.03 0.16 -0.04 3.93 3.55 1beiA12 MET 21 H -0.11 0.45 0.01 -0.55 8.47 8.27 1beiA12 MET 21 HA -0.14 0.11 -0.05 -0.75 4.52 3.68 1beiA12 MET 21 HB2 -0.11 0.02 0.06 -0.04 2.15 2.08 1beiA12 MET 21 HB3 -0.12 -0.01 -0.01 -0.04 2.03 1.84 1beiA12 MET 21 HG2 -0.07 0.05 -0.16 -0.04 2.63 2.41 1beiA12 MET 21 HG3 -0.06 0.03 -0.05 -0.04 2.56 2.44 1beiA12 MET 21 HE3 -0.07 -0.02 -0.05 -0.04 2.10 1.93 1beiA12 TYR 23 H -0.80 0.42 0.07 -0.55 8.29 7.43 1beiA12 TYR 23 HA -0.52 -0.10 0.37 -0.75 4.56 3.56 1beiA12 TYR 23 HB2 -0.05 0.07 -0.12 -0.04 3.06 2.92 1beiA12 TYR 23 HB3 0.04 -0.11 -0.10 -0.04 2.98 2.77 1beiA12 TYR 23 HD2 0.10 -0.00 0.04 -0.04 7.15 7.25 1beiA12 TYR 23 HE2 0.07 0.00 0.06 -0.04 6.85 6.93 1beiA12 ARG 24 H -0.12 0.63 -0.43 -0.55 8.46 7.98 1beiA12 ARG 24 HA -0.01 -0.03 0.15 -0.75 4.34 3.70 1beiA12 ARG 24 HB2 -0.04 0.18 -0.30 -0.04 1.90 1.70 1beiA12 ARG 24 HB3 -0.06 0.02 -0.18 -0.04 1.80 1.53 1beiA12 ARG 24 HG2 0.01 -0.18 -0.10 -0.04 1.67 1.36 1beiA12 ARG 24 HG3 -0.01 0.06 -0.13 -0.04 1.67 1.55 1beiA12 ARG 24 HD2 -0.01 -0.15 -0.24 -0.04 3.22 2.78 1beiA12 ARG 24 HD3 -0.02 0.25 -0.02 -0.04 3.22 3.40 1beiA12 LEU 25 H -0.19 -0.01 -1.16 -0.55 8.37 6.46 1beiA12 LEU 25 HA -0.06 0.23 0.82 -0.75 4.35 4.59 1beiA12 LEU 25 HB2 -0.16 0.12 0.04 -0.04 1.64 1.60 1beiA12 LEU 25 HB3 -0.33 -0.11 0.17 -0.04 1.64 1.33 1beiA12 LEU 25 HG 0.03 -0.04 -0.19 -0.04 1.64 1.40 1beiA12 LEU 25 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.84 1beiA12 LEU 25 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1beiA12 SER 26 H 0.01 0.09 0.13 -0.55 8.46 8.14 1beiA12 SER 26 HA 0.09 0.15 0.61 -0.75 4.49 4.58 1beiA12 SER 26 HB2 0.09 0.10 -0.19 -0.04 3.95 3.91 1beiA12 SER 26 HB3 0.22 -0.01 0.00 -0.04 3.93 4.10 1beiA12 PHE 27 H 0.17 0.24 0.19 -0.55 8.34 8.39 1beiA12 PHE 27 HA 0.03 0.26 0.91 -0.75 4.62 5.07 1beiA12 PHE 27 HB2 0.13 -0.01 0.18 -0.04 3.15 3.40 1beiA12 PHE 27 HB3 0.08 -0.01 0.00 -0.04 3.06 3.09 1beiA12 PHE 27 HD2 0.15 -0.10 -0.20 -0.04 7.28 7.09 1beiA12 PHE 27 HE2 0.07 0.03 -0.05 -0.04 7.38 7.38 1beiA12 PHE 27 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 1beiA12 CYS 28 H 0.15 0.66 0.03 -0.55 8.50 8.79 1beiA12 CYS 28 HA 0.07 0.09 0.77 -0.75 4.58 4.75 1beiA12 CYS 28 HB2 0.05 0.03 -0.04 -0.04 2.97 2.97 1beiA12 CYS 28 HB3 0.04 0.00 -0.08 -0.04 2.97 2.90 1beiA12 ARG 29 H 0.08 0.36 -0.84 -0.55 8.46 7.51 1beiA12 ARG 29 HA 0.04 0.08 0.20 -0.75 4.34 3.90 1beiA12 ARG 29 HB2 0.04 0.06 -0.46 -0.04 1.90 1.49 1beiA12 ARG 29 HB3 0.03 0.07 -0.29 -0.04 1.80 1.56 1beiA12 ARG 29 HG2 0.03 -0.20 0.11 -0.04 1.67 1.57 1beiA12 ARG 29 HG3 0.03 0.03 0.02 -0.04 1.67 1.71 1beiA12 ARG 29 HD2 0.07 -0.15 0.02 -0.04 3.22 3.12 1beiA12 ARG 29 HD3 0.06 0.30 0.04 -0.04 3.22 3.58 1beiA12 LYS 30 H 0.02 0.01 -0.36 -0.55 8.42 7.54 1beiA12 LYS 30 HA 0.01 0.22 0.61 -0.75 4.32 4.41 1beiA12 LYS 30 HB2 0.01 -0.14 0.03 -0.04 1.87 1.73 1beiA12 LYS 30 HB3 0.01 0.10 -0.08 -0.04 1.79 1.78 1beiA12 LYS 30 HG2 0.01 -0.17 -0.28 -0.04 1.46 0.98 1beiA12 LYS 30 HG3 0.01 0.12 -0.05 -0.04 1.46 1.50 1beiA12 LYS 30 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1beiA12 LYS 30 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 1beiA12 LYS 30 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1beiA12 LYS 30 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 1beiA12 THR 31 H 0.01 -0.10 -0.13 -0.55 8.28 7.52 1beiA12 THR 31 HA -0.00 0.06 0.30 -0.75 4.39 3.99 1beiA12 THR 31 HB 0.02 -0.18 0.03 -0.04 4.32 4.15 1beiA12 THR 31 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 1beiA12 CYS 32 H 0.01 0.34 -0.60 -0.55 8.50 7.71 1beiA12 CYS 32 HA -0.00 0.18 0.92 -0.75 4.58 4.93 1beiA12 CYS 32 HB2 0.01 -0.09 -0.11 -0.04 2.97 2.74 1beiA12 CYS 32 HB3 0.01 -0.05 -0.11 -0.04 2.97 2.78 1beiA12 GLY 33 H 0.01 0.00 -0.17 -0.55 8.43 7.72 1beiA12 GLY 33 HA2 0.00 0.02 0.43 -0.51 4.01 3.95 1beiA12 GLY 33 HA3 -0.00 0.17 0.86 -0.51 4.01 4.53 1beiA12 THR 34 H 0.01 0.31 0.20 -0.55 8.28 8.26 1beiA12 THR 34 HA -0.01 0.25 0.71 -0.75 4.39 4.59 1beiA12 THR 34 HB -0.01 0.23 -0.40 -0.04 4.32 4.10 1beiA12 THR 34 HG23 0.01 -0.00 -0.41 -0.04 1.22 0.78 1beiA12 CYS 35 H 0.01 0.06 0.04 -0.55 8.50 8.07 1beiA12 CYS 35 HA 0.01 0.24 0.57 -0.75 4.58 4.64 1beiA12 CYS 35 HB2 0.01 0.10 0.03 -0.04 2.97 3.08 1beiA12 CYS 35 HB3 0.02 -0.01 0.02 -0.04 2.97 2.96