============================================================================= 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 1.001 -11.440 6.166 -99.200 -91.000 HIS 19 0.900 9.581 -9.484 1.191 -99.200 -91.000 TYR 22 0.840 -0.814 -5.975 -3.825 -99.200 -91.000 PHE 26 1.000 -1.303 -0.291 -6.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1beiA15 ARG 1 HA -0.01 -0.08 0.16 -0.75 4.34 3.66 1beiA15 ARG 1 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.87 1beiA15 ARG 1 HB3 -0.01 0.12 -0.04 -0.04 1.80 1.82 1beiA15 ARG 1 HG2 -0.01 -0.19 0.14 -0.04 1.67 1.57 1beiA15 ARG 1 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 1beiA15 ARG 1 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1beiA15 ARG 1 HD3 -0.01 0.05 0.03 -0.04 3.22 3.25 1beiA15 SER 2 H -0.01 0.01 0.10 -0.55 8.46 8.02 1beiA15 SER 2 HA -0.01 0.08 0.55 -0.75 4.49 4.36 1beiA15 SER 2 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 1beiA15 SER 2 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1beiA15 CYS 3 H -0.01 0.31 0.27 -0.55 8.50 8.53 1beiA15 CYS 3 HA -0.02 0.14 0.62 -0.75 4.58 4.56 1beiA15 CYS 3 HB2 -0.02 0.00 0.04 -0.04 2.97 2.95 1beiA15 CYS 3 HB3 -0.02 0.19 -0.25 -0.04 2.97 2.85 1beiA15 ILE 4 H -0.02 0.31 0.17 -0.55 8.25 8.16 1beiA15 ILE 4 HA -0.00 0.07 0.83 -0.75 4.18 4.33 1beiA15 ILE 4 HB -0.00 0.08 0.09 -0.04 1.89 2.02 1beiA15 ILE 4 HG12 -0.01 0.00 -0.04 -0.04 1.49 1.40 1beiA15 ILE 4 HG13 -0.02 -0.06 0.08 -0.04 1.21 1.17 1beiA15 ILE 4 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.66 1beiA15 ILE 4 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 1beiA15 ASP 5 H 0.01 0.10 0.18 -0.55 8.40 8.14 1beiA15 ASP 5 HA 0.03 0.18 0.57 -0.75 4.63 4.66 1beiA15 ASP 5 HB2 0.02 0.08 0.10 -0.04 2.71 2.86 1beiA15 ASP 5 HB3 0.04 0.04 0.26 -0.04 2.70 3.00 1beiA15 THR 6 H 0.07 0.64 0.36 -0.55 8.28 8.80 1beiA15 THR 6 HA 0.03 0.10 0.55 -0.75 4.39 4.32 1beiA15 THR 6 HB 0.02 0.10 -0.16 -0.04 4.32 4.23 1beiA15 THR 6 HG23 0.05 0.01 0.04 -0.04 1.22 1.28 1beiA15 ILE 7 H 0.05 0.09 0.16 -0.55 8.25 8.01 1beiA15 ILE 7 HA 0.03 0.26 0.85 -0.75 4.18 4.58 1beiA15 ILE 7 HB 0.18 0.00 -0.23 -0.04 1.89 1.80 1beiA15 ILE 7 HG12 0.02 -0.09 -0.17 -0.04 1.49 1.21 1beiA15 ILE 7 HG13 -0.10 0.13 -0.07 -0.04 1.21 1.14 1beiA15 ILE 7 HG23 0.06 -0.05 -0.37 -0.04 0.93 0.53 1beiA15 ILE 7 HD13 -0.05 0.02 0.03 -0.04 0.88 0.84 1beiA15 PRO 8 HA -0.03 0.13 0.75 -0.51 4.44 4.78 1beiA15 PRO 8 HB2 -0.06 -0.07 0.06 -0.04 2.28 2.17 1beiA15 PRO 8 HB3 -0.04 0.13 0.13 -0.04 2.02 2.20 1beiA15 PRO 8 HG2 -0.13 -0.10 0.19 -0.04 2.03 1.94 1beiA15 PRO 8 HG3 -0.08 0.13 0.09 -0.04 2.03 2.13 1beiA15 PRO 8 HD2 -0.05 0.13 0.24 -0.04 3.68 3.95 1beiA15 PRO 8 HD3 -0.03 0.20 0.07 -0.04 3.65 3.85 1beiA15 LYS 9 H -0.03 0.31 0.09 -0.55 8.42 8.23 1beiA15 LYS 9 HA -0.03 0.06 0.25 -0.75 4.32 3.85 1beiA15 LYS 9 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 1beiA15 LYS 9 HB3 -0.04 -0.01 -0.00 -0.04 1.79 1.69 1beiA15 LYS 9 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 1beiA15 LYS 9 HG3 -0.03 0.09 0.01 -0.04 1.46 1.49 1beiA15 LYS 9 HD2 -0.06 -0.01 -0.15 -0.04 1.69 1.43 1beiA15 LYS 9 HD3 -0.09 -0.08 -0.65 -0.04 1.68 0.82 1beiA15 LYS 9 HE2 -0.10 -0.13 -0.05 -0.04 2.99 2.67 1beiA15 LYS 9 HE3 -0.07 0.32 -0.05 -0.04 2.99 3.15 1beiA15 SER 10 H -0.06 0.00 -0.63 -0.55 8.46 7.23 1beiA15 SER 10 HA -0.10 0.07 0.23 -0.75 4.49 3.94 1beiA15 SER 10 HB2 -0.08 0.05 -0.08 -0.04 3.95 3.81 1beiA15 SER 10 HB3 -0.05 0.06 0.02 -0.04 3.93 3.91 1beiA15 ARG 11 H -0.14 0.57 -0.41 -0.55 8.46 7.93 1beiA15 ARG 11 HA -0.20 0.09 0.56 -0.75 4.34 4.04 1beiA15 ARG 11 HB2 -0.29 -0.01 0.12 -0.04 1.90 1.68 1beiA15 ARG 11 HB3 -0.49 -0.01 -0.03 -0.04 1.80 1.24 1beiA15 ARG 11 HG2 -1.13 0.00 0.02 -0.04 1.67 0.52 1beiA15 ARG 11 HG3 -1.19 -0.02 0.08 -0.04 1.67 0.50 1beiA15 ARG 11 HD2 -0.21 0.01 0.03 -0.04 3.22 3.01 1beiA15 ARG 11 HD3 -0.25 -0.00 0.02 -0.04 3.22 2.95 1beiA15 CYS 12 H -0.11 0.17 -0.35 -0.55 8.50 7.66 1beiA15 CYS 12 HA 0.07 0.02 0.51 -0.75 4.58 4.41 1beiA15 CYS 12 HB2 -0.02 0.03 0.13 -0.04 2.97 3.07 1beiA15 CYS 12 HB3 0.04 -0.01 0.01 -0.04 2.97 2.97 1beiA15 THR 13 H -0.13 0.28 -1.03 -0.55 8.28 6.86 1beiA15 THR 13 HA -0.27 0.16 0.52 -0.75 4.39 4.05 1beiA15 THR 13 HB -0.48 0.15 0.09 -0.04 4.32 4.04 1beiA15 THR 13 HG23 -0.22 -0.04 0.03 -0.04 1.22 0.96 1beiA15 ALA 14 H -0.30 0.22 0.15 -0.55 8.40 7.93 1beiA15 ALA 14 HA -0.00 0.12 0.25 -0.75 4.34 3.95 1beiA15 ALA 14 HB3 0.09 0.03 0.05 -0.04 1.41 1.55 1beiA15 PHE 15 H -0.23 0.01 -0.59 -0.55 8.34 6.98 1beiA15 PHE 15 HA 0.09 0.08 0.30 -0.75 4.62 4.34 1beiA15 PHE 15 HB2 0.05 0.05 -0.02 -0.04 3.15 3.18 1beiA15 PHE 15 HB3 0.04 0.05 0.03 -0.04 3.06 3.14 1beiA15 PHE 15 HD2 0.03 0.01 -0.01 -0.04 7.28 7.25 1beiA15 PHE 15 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1beiA15 PHE 15 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1beiA15 GLN 16 H 0.09 0.35 -0.28 -0.55 8.47 8.09 1beiA15 GLN 16 HA 0.17 0.14 0.54 -0.75 4.36 4.45 1beiA15 GLN 16 HB2 0.15 0.03 0.31 -0.04 2.15 2.60 1beiA15 GLN 16 HB3 0.37 -0.07 0.10 -0.04 2.02 2.38 1beiA15 GLN 16 HG2 0.20 -0.19 -0.14 -0.04 2.40 2.23 1beiA15 GLN 16 HG3 0.07 0.12 0.17 -0.04 2.39 2.72 1beiA15 GLN 16 HE21 0.18 -0.04 0.04 -0.04 6.97 7.11 1beiA15 GLN 16 HE22 -0.00 0.01 0.12 -0.04 7.69 7.77 1beiA15 CYS 17 H 0.04 0.67 -0.09 -0.55 8.50 8.58 1beiA15 CYS 17 HA 0.04 -0.09 0.19 -0.75 4.58 3.97 1beiA15 CYS 17 HB2 -0.01 0.12 -0.49 -0.04 2.97 2.55 1beiA15 CYS 17 HB3 0.00 -0.03 -0.21 -0.04 2.97 2.69 1beiA15 LYS 18 H 0.05 0.19 -1.10 -0.55 8.42 7.00 1beiA15 LYS 18 HA -0.10 0.14 0.83 -0.75 4.32 4.43 1beiA15 LYS 18 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.81 1beiA15 LYS 18 HB3 -0.03 0.03 0.00 -0.04 1.79 1.75 1beiA15 LYS 18 HG2 -0.40 -0.02 -0.04 -0.04 1.46 0.95 1beiA15 LYS 18 HG3 -0.10 0.00 0.04 -0.04 1.46 1.36 1beiA15 LYS 18 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1beiA15 LYS 18 HD3 0.08 -0.02 -0.05 -0.04 1.68 1.65 1beiA15 LYS 18 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1beiA15 LYS 18 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.93 1beiA15 HIS 19 H 0.11 0.21 -0.09 -0.55 8.41 8.09 1beiA15 HIS 19 HA 0.01 0.14 0.85 -0.75 4.63 4.87 1beiA15 HIS 19 HB2 0.05 0.20 0.25 -0.04 3.26 3.72 1beiA15 HIS 19 HB3 0.02 -0.08 0.24 -0.04 3.20 3.34 1beiA15 HIS 19 HD2 0.06 0.09 0.01 -0.04 6.97 7.09 1beiA15 HIS 19 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 1beiA15 SER 20 H 0.01 0.45 -0.31 -0.55 8.46 8.06 1beiA15 SER 20 HA -0.10 0.10 0.62 -0.75 4.49 4.35 1beiA15 SER 20 HB2 0.09 -0.11 0.02 -0.04 3.95 3.90 1beiA15 SER 20 HB3 -0.34 -0.07 0.13 -0.04 3.93 3.61 1beiA15 MET 21 H -0.07 0.25 -0.09 -0.55 8.47 8.02 1beiA15 MET 21 HA -0.02 0.09 0.14 -0.75 4.52 3.98 1beiA15 MET 21 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 1beiA15 MET 21 HB3 -0.02 0.11 0.02 -0.04 2.03 2.10 1beiA15 MET 21 HG2 -0.03 0.07 0.01 -0.04 2.63 2.64 1beiA15 MET 21 HG3 -0.07 -0.04 0.01 -0.04 2.56 2.42 1beiA15 MET 21 HE3 0.04 -0.02 -0.03 -0.04 2.10 2.05 1beiA15 TYR 23 H -0.27 0.50 0.10 -0.55 8.29 8.07 1beiA15 TYR 23 HA -0.36 -0.09 0.36 -0.75 4.56 3.72 1beiA15 TYR 23 HB2 -0.04 0.01 -0.06 -0.04 3.06 2.93 1beiA15 TYR 23 HB3 -0.06 -0.08 -0.13 -0.04 2.98 2.68 1beiA15 TYR 23 HD2 -0.27 0.01 0.00 -0.04 7.15 6.85 1beiA15 TYR 23 HE2 -0.13 0.02 0.02 -0.04 6.85 6.71 1beiA15 ARG 24 H 0.11 0.34 -0.28 -0.55 8.46 8.08 1beiA15 ARG 24 HA 0.11 -0.01 0.14 -0.75 4.34 3.83 1beiA15 ARG 24 HB2 0.06 -0.02 -0.05 -0.04 1.90 1.85 1beiA15 ARG 24 HB3 0.04 -0.01 -0.17 -0.04 1.80 1.62 1beiA15 ARG 24 HG2 0.03 0.02 -0.28 -0.04 1.67 1.39 1beiA15 ARG 24 HG3 0.04 -0.07 -0.06 -0.04 1.67 1.54 1beiA15 ARG 24 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.09 1beiA15 ARG 24 HD3 0.02 0.04 0.07 -0.04 3.22 3.30 1beiA15 LEU 25 H 0.17 0.52 -0.49 -0.55 8.37 8.03 1beiA15 LEU 25 HA 0.06 0.09 0.36 -0.75 4.35 4.10 1beiA15 LEU 25 HB2 0.10 -0.00 0.16 -0.04 1.64 1.86 1beiA15 LEU 25 HB3 0.32 -0.07 0.19 -0.04 1.64 2.04 1beiA15 LEU 25 HG 0.00 0.02 -0.29 -0.04 1.64 1.33 1beiA15 LEU 25 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 1beiA15 LEU 25 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 1beiA15 SER 26 H 0.16 0.12 0.06 -0.55 8.46 8.24 1beiA15 SER 26 HA -0.07 0.22 0.76 -0.75 4.49 4.65 1beiA15 SER 26 HB2 -0.19 -0.02 -0.12 -0.04 3.95 3.58 1beiA15 SER 26 HB3 -0.45 0.00 0.03 -0.04 3.93 3.47 1beiA15 PHE 27 H 0.38 0.37 0.06 -0.55 8.34 8.60 1beiA15 PHE 27 HA 0.03 0.24 0.86 -0.75 4.62 5.00 1beiA15 PHE 27 HB2 0.13 -0.02 0.13 -0.04 3.15 3.35 1beiA15 PHE 27 HB3 0.08 -0.01 0.01 -0.04 3.06 3.11 1beiA15 PHE 27 HD2 0.05 0.07 0.09 -0.04 7.28 7.45 1beiA15 PHE 27 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 1beiA15 PHE 27 HZ -0.00 0.02 -0.08 -0.04 7.32 7.21 1beiA15 CYS 28 H 0.24 0.69 -0.10 -0.55 8.50 8.79 1beiA15 CYS 28 HA 0.08 0.06 0.72 -0.75 4.58 4.69 1beiA15 CYS 28 HB2 0.08 0.07 -0.06 -0.04 2.97 3.01 1beiA15 CYS 28 HB3 0.06 -0.00 -0.07 -0.04 2.97 2.91 1beiA15 ARG 29 H 0.05 0.22 -0.83 -0.55 8.46 7.34 1beiA15 ARG 29 HA 0.02 0.26 0.20 -0.75 4.34 4.06 1beiA15 ARG 29 HB2 0.01 -0.09 -0.40 -0.04 1.90 1.37 1beiA15 ARG 29 HB3 -0.00 0.05 -0.25 -0.04 1.80 1.55 1beiA15 ARG 29 HG2 -0.02 0.07 -0.03 -0.04 1.67 1.65 1beiA15 ARG 29 HG3 -0.02 -0.12 -0.17 -0.04 1.67 1.32 1beiA15 ARG 29 HD2 -0.05 0.29 0.00 -0.04 3.22 3.42 1beiA15 ARG 29 HD3 -0.03 -0.31 0.03 -0.04 3.22 2.88 1beiA15 LYS 30 H 0.01 -0.02 -0.29 -0.55 8.42 7.57 1beiA15 LYS 30 HA 0.01 0.40 0.76 -0.75 4.32 4.73 1beiA15 LYS 30 HB2 0.00 -0.10 0.06 -0.04 1.87 1.80 1beiA15 LYS 30 HB3 0.00 0.10 0.03 -0.04 1.79 1.88 1beiA15 LYS 30 HG2 0.00 -0.02 -0.20 -0.04 1.46 1.20 1beiA15 LYS 30 HG3 0.00 -0.17 -0.03 -0.04 1.46 1.22 1beiA15 LYS 30 HD2 -0.00 0.12 0.14 -0.04 1.69 1.90 1beiA15 LYS 30 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 1beiA15 LYS 30 HE2 -0.00 -0.02 0.08 -0.04 2.99 3.00 1beiA15 LYS 30 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.98 1beiA15 THR 31 H 0.01 -0.11 -0.10 -0.55 8.28 7.54 1beiA15 THR 31 HA 0.00 0.04 0.30 -0.75 4.39 3.97 1beiA15 THR 31 HB 0.03 -0.17 0.05 -0.04 4.32 4.18 1beiA15 THR 31 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1beiA15 CYS 32 H 0.02 0.44 -0.62 -0.55 8.50 7.80 1beiA15 CYS 32 HA 0.00 0.12 0.86 -0.75 4.58 4.81 1beiA15 CYS 32 HB2 0.04 0.06 0.01 -0.04 2.97 3.04 1beiA15 CYS 32 HB3 0.02 0.07 -0.14 -0.04 2.97 2.88 1beiA15 GLY 33 H 0.02 0.00 -0.07 -0.55 8.43 7.83 1beiA15 GLY 33 HA2 0.01 0.05 0.39 -0.51 4.01 3.94 1beiA15 GLY 33 HA3 0.00 0.13 0.91 -0.51 4.01 4.54 1beiA15 THR 34 H 0.01 0.61 0.40 -0.55 8.28 8.75 1beiA15 THR 34 HA 0.01 0.13 0.84 -0.75 4.39 4.60 1beiA15 THR 34 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1beiA15 THR 34 HG23 0.02 -0.04 -0.02 -0.04 1.22 1.14 1beiA15 CYS 35 H 0.00 0.41 0.05 -0.55 8.50 8.41 1beiA15 CYS 35 HA -0.00 0.22 0.44 -0.75 4.58 4.49 1beiA15 CYS 35 HB2 -0.01 0.10 0.01 -0.04 2.97 3.02 1beiA15 CYS 35 HB3 -0.01 0.12 -0.13 -0.04 2.97 2.92