============================================================================= 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 1.214 -11.630 6.196 -99.200 -91.000 HIS 19 0.900 9.248 -9.602 1.055 -99.200 -91.000 TYR 22 0.840 -0.740 -6.069 -3.978 -99.200 -91.000 PHE 26 1.000 -2.184 -1.048 -6.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1beiA14 ARG 1 HA 0.00 -0.02 0.14 -0.75 4.34 3.71 1beiA14 ARG 1 HB2 0.01 -0.08 -0.05 -0.04 1.90 1.74 1beiA14 ARG 1 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.68 1beiA14 ARG 1 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1beiA14 ARG 1 HG3 0.01 0.01 0.00 -0.04 1.67 1.64 1beiA14 ARG 1 HD2 0.01 0.00 0.01 -0.04 3.22 3.19 1beiA14 ARG 1 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 1beiA14 SER 2 H 0.00 0.13 -0.01 -0.55 8.46 8.04 1beiA14 SER 2 HA 0.00 0.20 0.85 -0.75 4.49 4.80 1beiA14 SER 2 HB2 0.00 -0.03 0.21 -0.04 3.95 4.09 1beiA14 SER 2 HB3 0.00 0.01 0.08 -0.04 3.93 3.97 1beiA14 CYS 3 H 0.01 0.36 0.05 -0.55 8.50 8.37 1beiA14 CYS 3 HA 0.01 0.18 0.83 -0.75 4.58 4.84 1beiA14 CYS 3 HB2 0.02 0.04 0.07 -0.04 2.97 3.06 1beiA14 CYS 3 HB3 0.01 0.01 -0.15 -0.04 2.97 2.80 1beiA14 ILE 4 H 0.01 0.26 0.18 -0.55 8.25 8.15 1beiA14 ILE 4 HA 0.01 0.08 0.76 -0.75 4.18 4.27 1beiA14 ILE 4 HB 0.00 0.10 0.10 -0.04 1.89 2.04 1beiA14 ILE 4 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.40 1beiA14 ILE 4 HG13 0.00 -0.09 0.02 -0.04 1.21 1.10 1beiA14 ILE 4 HG23 0.00 0.00 -0.19 -0.04 0.93 0.70 1beiA14 ILE 4 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.67 1beiA14 ASP 5 H 0.01 0.11 0.19 -0.55 8.40 8.16 1beiA14 ASP 5 HA 0.04 0.19 0.61 -0.75 4.63 4.73 1beiA14 ASP 5 HB2 0.01 0.09 0.03 -0.04 2.71 2.81 1beiA14 ASP 5 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 1beiA14 THR 6 H 0.03 0.64 0.36 -0.55 8.28 8.76 1beiA14 THR 6 HA -0.02 0.10 0.57 -0.75 4.39 4.29 1beiA14 THR 6 HB -0.03 0.09 -0.29 -0.04 4.32 4.05 1beiA14 THR 6 HG23 -0.11 0.02 0.06 -0.04 1.22 1.15 1beiA14 ILE 7 H 0.02 0.12 0.15 -0.55 8.25 7.98 1beiA14 ILE 7 HA -0.01 0.23 0.79 -0.75 4.18 4.44 1beiA14 ILE 7 HB 0.12 0.04 -0.24 -0.04 1.89 1.78 1beiA14 ILE 7 HG12 0.11 -0.08 -0.13 -0.04 1.49 1.35 1beiA14 ILE 7 HG13 -0.02 0.14 -0.04 -0.04 1.21 1.24 1beiA14 ILE 7 HG23 0.10 -0.02 -0.44 -0.04 0.93 0.52 1beiA14 ILE 7 HD13 0.07 0.01 0.05 -0.04 0.88 0.97 1beiA14 PRO 8 HA -0.02 0.11 0.71 -0.51 4.44 4.73 1beiA14 PRO 8 HB2 -0.04 -0.08 0.03 -0.04 2.28 2.14 1beiA14 PRO 8 HB3 -0.03 0.13 0.12 -0.04 2.02 2.20 1beiA14 PRO 8 HG2 -0.08 -0.11 0.15 -0.04 2.03 1.96 1beiA14 PRO 8 HG3 -0.05 0.13 0.08 -0.04 2.03 2.15 1beiA14 PRO 8 HD2 -0.03 0.14 0.24 -0.04 3.68 3.99 1beiA14 PRO 8 HD3 -0.02 0.19 0.08 -0.04 3.65 3.85 1beiA14 LYS 9 H -0.02 0.27 0.14 -0.55 8.42 8.25 1beiA14 LYS 9 HA -0.02 0.09 0.26 -0.75 4.32 3.89 1beiA14 LYS 9 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 1beiA14 LYS 9 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.69 1beiA14 LYS 9 HG2 -0.04 0.06 -0.02 -0.04 1.46 1.43 1beiA14 LYS 9 HG3 -0.03 0.09 0.01 -0.04 1.46 1.49 1beiA14 LYS 9 HD2 -0.06 -0.02 -0.15 -0.04 1.69 1.41 1beiA14 LYS 9 HD3 -0.09 -0.11 -0.63 -0.04 1.68 0.81 1beiA14 LYS 9 HE2 -0.11 -0.19 -0.02 -0.04 2.99 2.63 1beiA14 LYS 9 HE3 -0.07 0.36 -0.02 -0.04 2.99 3.22 1beiA14 SER 10 H -0.05 0.01 -0.56 -0.55 8.46 7.32 1beiA14 SER 10 HA -0.08 0.05 0.24 -0.75 4.49 3.95 1beiA14 SER 10 HB2 -0.05 0.06 -0.10 -0.04 3.95 3.82 1beiA14 SER 10 HB3 -0.03 0.05 0.03 -0.04 3.93 3.93 1beiA14 ARG 11 H -0.11 0.58 -0.43 -0.55 8.46 7.95 1beiA14 ARG 11 HA -0.19 0.11 0.58 -0.75 4.34 4.08 1beiA14 ARG 11 HB2 -0.24 -0.02 0.09 -0.04 1.90 1.69 1beiA14 ARG 11 HB3 -0.36 0.02 -0.02 -0.04 1.80 1.39 1beiA14 ARG 11 HG2 -1.11 0.00 0.01 -0.04 1.67 0.54 1beiA14 ARG 11 HG3 -1.86 -0.02 0.04 -0.04 1.67 -0.20 1beiA14 ARG 11 HD2 -0.24 0.01 0.06 -0.04 3.22 3.02 1beiA14 ARG 11 HD3 -0.23 -0.01 0.01 -0.04 3.22 2.96 1beiA14 CYS 12 H -0.09 0.21 -0.41 -0.55 8.50 7.67 1beiA14 CYS 12 HA 0.06 0.05 0.59 -0.75 4.58 4.53 1beiA14 CYS 12 HB2 0.01 -0.06 -0.01 -0.04 2.97 2.86 1beiA14 CYS 12 HB3 0.00 0.07 0.08 -0.04 2.97 3.08 1beiA14 THR 13 H -0.10 0.23 -1.05 -0.55 8.28 6.81 1beiA14 THR 13 HA -0.23 0.14 0.37 -0.75 4.39 3.91 1beiA14 THR 13 HB -0.27 0.17 0.14 -0.04 4.32 4.32 1beiA14 THR 13 HG23 -0.11 -0.02 0.01 -0.04 1.22 1.06 1beiA14 ALA 14 H -0.53 0.19 0.16 -0.55 8.40 7.68 1beiA14 ALA 14 HA -0.10 0.16 0.35 -0.75 4.34 4.00 1beiA14 ALA 14 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 1beiA14 PHE 15 H -0.86 -0.03 -0.71 -0.55 8.34 6.19 1beiA14 PHE 15 HA 0.10 0.17 0.54 -0.75 4.62 4.67 1beiA14 PHE 15 HB2 0.06 0.05 -0.08 -0.04 3.15 3.14 1beiA14 PHE 15 HB3 0.06 0.05 0.06 -0.04 3.06 3.18 1beiA14 PHE 15 HD2 0.03 0.06 -0.11 -0.04 7.28 7.21 1beiA14 PHE 15 HE2 0.01 0.04 -0.00 -0.04 7.38 7.39 1beiA14 PHE 15 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1beiA14 GLN 16 H 0.01 0.35 -0.22 -0.55 8.47 8.06 1beiA14 GLN 16 HA 0.16 0.12 0.70 -0.75 4.36 4.59 1beiA14 GLN 16 HB2 0.14 0.06 0.24 -0.04 2.15 2.55 1beiA14 GLN 16 HB3 0.35 -0.06 0.13 -0.04 2.02 2.40 1beiA14 GLN 16 HG2 0.20 -0.21 -0.26 -0.04 2.40 2.09 1beiA14 GLN 16 HG3 0.09 0.12 0.09 -0.04 2.39 2.65 1beiA14 GLN 16 HE21 0.19 0.02 -0.14 -0.04 6.97 7.00 1beiA14 GLN 16 HE22 0.19 -0.00 -0.03 -0.04 7.69 7.81 1beiA14 CYS 17 H 0.00 0.68 -0.10 -0.55 8.50 8.53 1beiA14 CYS 17 HA 0.01 -0.03 0.33 -0.75 4.58 4.13 1beiA14 CYS 17 HB2 -0.03 0.25 -0.07 -0.04 2.97 3.08 1beiA14 CYS 17 HB3 -0.03 0.00 -0.06 -0.04 2.97 2.84 1beiA14 LYS 18 H 0.01 0.07 -0.73 -0.55 8.42 7.21 1beiA14 LYS 18 HA -0.14 0.14 0.51 -0.75 4.32 4.08 1beiA14 LYS 18 HB2 -0.06 0.05 0.01 -0.04 1.87 1.83 1beiA14 LYS 18 HB3 -0.14 0.02 0.01 -0.04 1.79 1.63 1beiA14 LYS 18 HG2 -0.77 -0.01 -0.22 -0.04 1.46 0.42 1beiA14 LYS 18 HG3 -0.20 0.01 0.02 -0.04 1.46 1.24 1beiA14 LYS 18 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1beiA14 LYS 18 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1beiA14 LYS 18 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.80 1beiA14 LYS 18 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1beiA14 HIS 19 H 0.05 0.21 -0.16 -0.55 8.41 7.97 1beiA14 HIS 19 HA -0.01 0.17 0.76 -0.75 4.63 4.81 1beiA14 HIS 19 HB2 0.04 0.11 0.14 -0.04 3.26 3.52 1beiA14 HIS 19 HB3 0.01 -0.05 0.19 -0.04 3.20 3.31 1beiA14 HIS 19 HD2 0.07 0.16 0.08 -0.04 6.97 7.23 1beiA14 HIS 19 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1beiA14 SER 20 H -0.00 0.58 -0.34 -0.55 8.46 8.15 1beiA14 SER 20 HA -0.14 0.16 0.89 -0.75 4.49 4.64 1beiA14 SER 20 HB2 0.10 0.02 0.19 -0.04 3.95 4.22 1beiA14 SER 20 HB3 -0.44 -0.05 0.14 -0.04 3.93 3.53 1beiA14 MET 21 H -0.12 0.27 -0.15 -0.55 8.47 7.92 1beiA14 MET 21 HA -0.12 0.11 0.18 -0.75 4.52 3.94 1beiA14 MET 21 HB2 -0.09 0.10 0.04 -0.04 2.15 2.16 1beiA14 MET 21 HB3 -0.12 0.02 0.07 -0.04 2.03 1.95 1beiA14 MET 21 HG2 -0.06 0.04 0.01 -0.04 2.63 2.57 1beiA14 MET 21 HG3 -0.09 -0.09 0.06 -0.04 2.56 2.41 1beiA14 MET 21 HE3 -0.05 -0.03 -0.12 -0.04 2.10 1.86 1beiA14 TYR 23 H -0.46 0.63 0.03 -0.55 8.29 7.94 1beiA14 TYR 23 HA -0.67 -0.10 0.34 -0.75 4.56 3.37 1beiA14 TYR 23 HB2 -0.08 0.06 -0.06 -0.04 3.06 2.94 1beiA14 TYR 23 HB3 -0.01 -0.10 -0.17 -0.04 2.98 2.67 1beiA14 TYR 23 HD2 -0.08 0.02 0.01 -0.04 7.15 7.06 1beiA14 TYR 23 HE2 0.05 0.01 0.02 -0.04 6.85 6.89 1beiA14 ARG 24 H -0.01 0.48 -0.25 -0.55 8.46 8.13 1beiA14 ARG 24 HA 0.02 -0.01 0.16 -0.75 4.34 3.77 1beiA14 ARG 24 HB2 -0.00 -0.00 0.01 -0.04 1.90 1.86 1beiA14 ARG 24 HB3 -0.05 0.00 -0.11 -0.04 1.80 1.60 1beiA14 ARG 24 HG2 -0.03 0.00 -0.29 -0.04 1.67 1.31 1beiA14 ARG 24 HG3 -0.00 -0.10 -0.04 -0.04 1.67 1.48 1beiA14 ARG 24 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1beiA14 ARG 24 HD3 -0.02 -0.02 0.12 -0.04 3.22 3.26 1beiA14 LEU 25 H -0.11 0.45 -0.41 -0.55 8.37 7.76 1beiA14 LEU 25 HA -0.02 0.08 0.34 -0.75 4.35 4.00 1beiA14 LEU 25 HB2 -0.09 0.07 0.17 -0.04 1.64 1.75 1beiA14 LEU 25 HB3 -0.12 -0.09 0.20 -0.04 1.64 1.59 1beiA14 LEU 25 HG 0.02 -0.00 -0.24 -0.04 1.64 1.38 1beiA14 LEU 25 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1beiA14 LEU 25 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 1beiA14 SER 26 H 0.04 0.12 0.05 -0.55 8.46 8.13 1beiA14 SER 26 HA 0.10 0.20 0.83 -0.75 4.49 4.87 1beiA14 SER 26 HB2 0.15 0.02 0.10 -0.04 3.95 4.18 1beiA14 SER 26 HB3 0.09 0.06 -0.07 -0.04 3.93 3.96 1beiA14 PHE 27 H 0.24 0.37 0.05 -0.55 8.34 8.45 1beiA14 PHE 27 HA 0.04 0.22 0.81 -0.75 4.62 4.93 1beiA14 PHE 27 HB2 0.13 0.03 0.16 -0.04 3.15 3.42 1beiA14 PHE 27 HB3 0.07 -0.05 -0.04 -0.04 3.06 3.00 1beiA14 PHE 27 HD2 0.13 -0.10 -0.20 -0.04 7.28 7.07 1beiA14 PHE 27 HE2 0.11 0.01 -0.05 -0.04 7.38 7.40 1beiA14 PHE 27 HZ 0.05 0.01 -0.05 -0.04 7.32 7.28 1beiA14 CYS 28 H 0.18 0.68 -0.11 -0.55 8.50 8.70 1beiA14 CYS 28 HA 0.07 0.05 0.69 -0.75 4.58 4.64 1beiA14 CYS 28 HB2 0.05 0.07 -0.07 -0.04 2.97 2.98 1beiA14 CYS 28 HB3 0.04 -0.01 -0.07 -0.04 2.97 2.89 1beiA14 ARG 29 H 0.08 0.25 -0.87 -0.55 8.46 7.38 1beiA14 ARG 29 HA 0.04 0.25 0.22 -0.75 4.34 4.09 1beiA14 ARG 29 HB2 0.04 -0.11 -0.46 -0.04 1.90 1.32 1beiA14 ARG 29 HB3 0.03 0.04 -0.24 -0.04 1.80 1.58 1beiA14 ARG 29 HG2 0.05 0.13 0.04 -0.04 1.67 1.84 1beiA14 ARG 29 HG3 0.09 -0.11 -0.42 -0.04 1.67 1.18 1beiA14 ARG 29 HD2 0.05 0.30 0.11 -0.04 3.22 3.64 1beiA14 ARG 29 HD3 0.03 -0.16 0.00 -0.04 3.22 3.05 1beiA14 LYS 30 H 0.02 0.00 -0.23 -0.55 8.42 7.65 1beiA14 LYS 30 HA 0.01 0.24 0.73 -0.75 4.32 4.55 1beiA14 LYS 30 HB2 0.01 -0.10 0.07 -0.04 1.87 1.80 1beiA14 LYS 30 HB3 0.00 0.10 0.02 -0.04 1.79 1.87 1beiA14 LYS 30 HG2 0.01 0.03 -0.16 -0.04 1.46 1.30 1beiA14 LYS 30 HG3 0.01 -0.14 0.01 -0.04 1.46 1.31 1beiA14 LYS 30 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1beiA14 LYS 30 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 1beiA14 LYS 30 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1beiA14 LYS 30 HE3 0.01 0.09 0.20 -0.04 2.99 3.25 1beiA14 THR 31 H 0.01 -0.13 -0.11 -0.55 8.28 7.51 1beiA14 THR 31 HA -0.00 0.02 0.29 -0.75 4.39 3.94 1beiA14 THR 31 HB 0.02 -0.08 0.03 -0.04 4.32 4.25 1beiA14 THR 31 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 1beiA14 CYS 32 H 0.01 0.26 -0.80 -0.55 8.50 7.43 1beiA14 CYS 32 HA -0.01 0.12 0.89 -0.75 4.58 4.82 1beiA14 CYS 32 HB2 0.01 0.07 -0.01 -0.04 2.97 3.01 1beiA14 CYS 32 HB3 -0.00 0.06 -0.14 -0.04 2.97 2.84 1beiA14 GLY 33 H 0.01 0.01 -0.03 -0.55 8.43 7.87 1beiA14 GLY 33 HA2 0.00 -0.01 0.42 -0.51 4.01 3.92 1beiA14 GLY 33 HA3 -0.00 0.11 0.88 -0.51 4.01 4.49 1beiA14 THR 34 H 0.01 0.48 0.35 -0.55 8.28 8.57 1beiA14 THR 34 HA -0.00 0.14 0.88 -0.75 4.39 4.65 1beiA14 THR 34 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 1beiA14 THR 34 HG23 -0.01 -0.06 -0.21 -0.04 1.22 0.90 1beiA14 CYS 35 H 0.01 0.09 0.05 -0.55 8.50 8.10 1beiA14 CYS 35 HA 0.01 0.26 0.69 -0.75 4.58 4.79 1beiA14 CYS 35 HB2 0.01 0.03 0.00 -0.04 2.97 2.97 1beiA14 CYS 35 HB3 0.01 0.06 -0.06 -0.04 2.97 2.94