============================================================================= 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 1.272 -11.260 7.699 -99.200 -91.000 HIS 19 0.900 8.581 -9.642 2.321 -99.200 -91.000 TYR 22 0.840 -0.818 -6.021 -2.581 -99.200 -91.000 PHE 26 1.000 -1.675 -0.758 -5.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1beiA1 ARG 1 HA 0.00 -0.07 0.18 -0.75 4.34 3.71 1beiA1 ARG 1 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 1beiA1 ARG 1 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 1beiA1 ARG 1 HG2 0.00 -0.04 -0.17 -0.04 1.67 1.43 1beiA1 ARG 1 HG3 0.00 -0.00 -0.03 -0.04 1.67 1.60 1beiA1 ARG 1 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.15 1beiA1 ARG 1 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1beiA1 SER 2 H 0.00 0.15 0.07 -0.55 8.46 8.14 1beiA1 SER 2 HA 0.00 0.14 0.89 -0.75 4.49 4.77 1beiA1 SER 2 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 1beiA1 SER 2 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1beiA1 CYS 3 H 0.00 0.28 0.17 -0.55 8.50 8.41 1beiA1 CYS 3 HA 0.00 0.19 0.82 -0.75 4.58 4.84 1beiA1 CYS 3 HB2 0.01 -0.04 -0.02 -0.04 2.97 2.88 1beiA1 CYS 3 HB3 0.01 0.11 -0.12 -0.04 2.97 2.93 1beiA1 ILE 4 H 0.01 0.29 0.16 -0.55 8.25 8.16 1beiA1 ILE 4 HA 0.01 0.05 0.76 -0.75 4.18 4.24 1beiA1 ILE 4 HB 0.00 0.07 0.07 -0.04 1.89 1.98 1beiA1 ILE 4 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 1beiA1 ILE 4 HG13 -0.00 -0.06 0.09 -0.04 1.21 1.19 1beiA1 ILE 4 HG23 -0.00 0.00 -0.28 -0.04 0.93 0.62 1beiA1 ILE 4 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 1beiA1 ASP 5 H 0.01 0.09 0.17 -0.55 8.40 8.13 1beiA1 ASP 5 HA 0.04 0.20 0.59 -0.75 4.63 4.71 1beiA1 ASP 5 HB2 0.02 0.09 0.09 -0.04 2.71 2.86 1beiA1 ASP 5 HB3 0.04 0.02 0.22 -0.04 2.70 2.94 1beiA1 THR 6 H 0.04 0.62 0.36 -0.55 8.28 8.76 1beiA1 THR 6 HA -0.00 0.13 0.64 -0.75 4.39 4.41 1beiA1 THR 6 HB -0.03 0.09 -0.17 -0.04 4.32 4.18 1beiA1 THR 6 HG23 -0.08 0.02 0.08 -0.04 1.22 1.20 1beiA1 ILE 7 H 0.03 0.08 0.12 -0.55 8.25 7.94 1beiA1 ILE 7 HA 0.03 0.26 0.82 -0.75 4.18 4.54 1beiA1 ILE 7 HB 0.20 0.01 -0.22 -0.04 1.89 1.84 1beiA1 ILE 7 HG12 0.01 -0.09 -0.15 -0.04 1.49 1.23 1beiA1 ILE 7 HG13 -0.06 0.16 -0.05 -0.04 1.21 1.21 1beiA1 ILE 7 HG23 0.08 -0.03 -0.39 -0.04 0.93 0.54 1beiA1 ILE 7 HD13 0.08 0.02 0.05 -0.04 0.88 0.98 1beiA1 PRO 8 HA -0.02 0.12 0.72 -0.51 4.44 4.75 1beiA1 PRO 8 HB2 -0.05 -0.07 0.04 -0.04 2.28 2.16 1beiA1 PRO 8 HB3 -0.03 0.13 0.13 -0.04 2.02 2.21 1beiA1 PRO 8 HG2 -0.10 -0.08 0.18 -0.04 2.03 1.98 1beiA1 PRO 8 HG3 -0.05 0.13 0.09 -0.04 2.03 2.15 1beiA1 PRO 8 HD2 -0.02 0.14 0.24 -0.04 3.68 4.00 1beiA1 PRO 8 HD3 -0.02 0.20 0.06 -0.04 3.65 3.85 1beiA1 LYS 9 H -0.02 0.30 0.09 -0.55 8.42 8.24 1beiA1 LYS 9 HA -0.03 0.06 0.24 -0.75 4.32 3.84 1beiA1 LYS 9 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 1beiA1 LYS 9 HB3 -0.03 -0.00 -0.01 -0.04 1.79 1.71 1beiA1 LYS 9 HG2 -0.03 0.03 -0.05 -0.04 1.46 1.37 1beiA1 LYS 9 HG3 -0.03 0.10 -0.00 -0.04 1.46 1.49 1beiA1 LYS 9 HD2 -0.05 0.00 -0.14 -0.04 1.69 1.46 1beiA1 LYS 9 HD3 -0.07 -0.08 -0.61 -0.04 1.68 0.88 1beiA1 LYS 9 HE2 -0.10 -0.13 -0.05 -0.04 2.99 2.67 1beiA1 LYS 9 HE3 -0.08 0.28 -0.10 -0.04 2.99 3.05 1beiA1 SER 10 H -0.05 0.01 -0.63 -0.55 8.46 7.25 1beiA1 SER 10 HA -0.06 0.07 0.22 -0.75 4.49 3.97 1beiA1 SER 10 HB2 -0.05 0.06 -0.09 -0.04 3.95 3.83 1beiA1 SER 10 HB3 -0.03 0.06 0.02 -0.04 3.93 3.94 1beiA1 ARG 11 H -0.12 0.55 -0.47 -0.55 8.46 7.87 1beiA1 ARG 11 HA -0.17 0.09 0.54 -0.75 4.34 4.05 1beiA1 ARG 11 HB2 -0.27 -0.02 0.12 -0.04 1.90 1.69 1beiA1 ARG 11 HB3 -0.44 0.00 0.00 -0.04 1.80 1.33 1beiA1 ARG 11 HG2 -1.06 -0.00 0.03 -0.04 1.67 0.60 1beiA1 ARG 11 HG3 -1.84 -0.01 0.04 -0.04 1.67 -0.18 1beiA1 ARG 11 HD2 -0.21 0.01 0.06 -0.04 3.22 3.04 1beiA1 ARG 11 HD3 -0.22 -0.01 0.01 -0.04 3.22 2.96 1beiA1 CYS 12 H -0.09 0.16 -0.33 -0.55 8.50 7.70 1beiA1 CYS 12 HA 0.08 0.11 0.51 -0.75 4.58 4.53 1beiA1 CYS 12 HB2 0.01 -0.09 -0.02 -0.04 2.97 2.83 1beiA1 CYS 12 HB3 0.01 0.05 0.08 -0.04 2.97 3.07 1beiA1 THR 13 H -0.08 0.28 -1.04 -0.55 8.28 6.88 1beiA1 THR 13 HA -0.24 0.17 0.45 -0.75 4.39 4.01 1beiA1 THR 13 HB -0.25 0.18 0.08 -0.04 4.32 4.29 1beiA1 THR 13 HG23 -0.10 -0.02 -0.01 -0.04 1.22 1.06 1beiA1 ALA 14 H -0.55 0.22 0.16 -0.55 8.40 7.68 1beiA1 ALA 14 HA -0.08 0.11 0.36 -0.75 4.34 3.97 1beiA1 ALA 14 HB3 -0.08 0.04 0.10 -0.04 1.41 1.42 1beiA1 PHE 15 H -0.87 -0.01 -0.71 -0.55 8.34 6.19 1beiA1 PHE 15 HA -0.01 0.16 0.43 -0.75 4.62 4.45 1beiA1 PHE 15 HB2 -0.01 0.05 -0.09 -0.04 3.15 3.06 1beiA1 PHE 15 HB3 -0.05 0.05 0.05 -0.04 3.06 3.07 1beiA1 PHE 15 HD2 -0.00 0.05 -0.10 -0.04 7.28 7.19 1beiA1 PHE 15 HE2 -0.00 0.04 -0.00 -0.04 7.38 7.38 1beiA1 PHE 15 HZ -0.00 0.03 0.01 -0.04 7.32 7.32 1beiA1 GLN 16 H 0.01 0.47 -0.21 -0.55 8.47 8.19 1beiA1 GLN 16 HA 0.15 0.13 0.81 -0.75 4.36 4.69 1beiA1 GLN 16 HB2 0.23 0.24 0.22 -0.04 2.15 2.80 1beiA1 GLN 16 HB3 0.28 -0.06 0.22 -0.04 2.02 2.42 1beiA1 GLN 16 HG2 0.18 -0.06 -0.61 -0.04 2.40 1.86 1beiA1 GLN 16 HG3 0.11 0.00 0.02 -0.04 2.39 2.48 1beiA1 GLN 16 HE21 0.13 0.03 -0.04 -0.04 6.97 7.05 1beiA1 GLN 16 HE22 0.18 -0.02 0.01 -0.04 7.69 7.82 1beiA1 CYS 17 H 0.03 0.48 -0.07 -0.55 8.50 8.40 1beiA1 CYS 17 HA 0.03 0.01 0.38 -0.75 4.58 4.25 1beiA1 CYS 17 HB2 -0.03 0.27 -0.33 -0.04 2.97 2.84 1beiA1 CYS 17 HB3 -0.01 -0.06 -0.05 -0.04 2.97 2.82 1beiA1 LYS 18 H 0.07 0.23 -0.23 -0.55 8.42 7.94 1beiA1 LYS 18 HA -0.03 0.24 0.70 -0.75 4.32 4.49 1beiA1 LYS 18 HB2 0.00 0.02 -0.07 -0.04 1.87 1.78 1beiA1 LYS 18 HB3 0.04 0.06 0.03 -0.04 1.79 1.89 1beiA1 LYS 18 HG2 -0.11 -0.00 0.14 -0.04 1.46 1.44 1beiA1 LYS 18 HG3 -0.05 0.02 0.06 -0.04 1.46 1.45 1beiA1 LYS 18 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 1beiA1 LYS 18 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1beiA1 LYS 18 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1beiA1 LYS 18 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1beiA1 HIS 19 H 0.07 -0.02 -1.02 -0.55 8.41 6.89 1beiA1 HIS 19 HA -0.01 0.18 0.72 -0.75 4.63 4.77 1beiA1 HIS 19 HB2 0.05 -0.04 -0.28 -0.04 3.26 2.95 1beiA1 HIS 19 HB3 0.02 0.01 0.01 -0.04 3.20 3.20 1beiA1 HIS 19 HD2 0.05 -0.02 -0.19 -0.04 6.97 6.77 1beiA1 HIS 19 HE1 0.01 -0.04 0.02 -0.04 7.75 7.70 1beiA1 SER 20 H 0.07 0.11 -0.11 -0.55 8.46 7.98 1beiA1 SER 20 HA -0.15 0.18 0.91 -0.75 4.49 4.68 1beiA1 SER 20 HB2 -0.04 0.07 0.39 -0.04 3.95 4.33 1beiA1 SER 20 HB3 -0.62 -0.03 0.18 -0.04 3.93 3.42 1beiA1 MET 21 H -0.12 0.33 -0.28 -0.55 8.47 7.85 1beiA1 MET 21 HA -0.10 0.07 0.06 -0.75 4.52 3.80 1beiA1 MET 21 HB2 -0.07 0.02 -0.04 -0.04 2.15 2.03 1beiA1 MET 21 HB3 -0.07 0.11 -0.08 -0.04 2.03 1.95 1beiA1 MET 21 HG2 -0.08 0.09 -0.03 -0.04 2.63 2.57 1beiA1 MET 21 HG3 -0.14 -0.06 -0.01 -0.04 2.56 2.32 1beiA1 MET 21 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.97 1beiA1 TYR 23 H -0.44 0.76 0.25 -0.55 8.29 8.31 1beiA1 TYR 23 HA -0.74 -0.11 0.43 -0.75 4.56 3.39 1beiA1 TYR 23 HB2 -0.10 0.08 -0.00 -0.04 3.06 2.99 1beiA1 TYR 23 HB3 -0.06 -0.12 -0.10 -0.04 2.98 2.66 1beiA1 TYR 23 HD2 -0.21 0.03 0.03 -0.04 7.15 6.96 1beiA1 TYR 23 HE2 -0.04 0.00 0.05 -0.04 6.85 6.83 1beiA1 ARG 24 H -0.01 0.45 -0.22 -0.55 8.46 8.12 1beiA1 ARG 24 HA 0.04 -0.06 0.10 -0.75 4.34 3.67 1beiA1 ARG 24 HB2 0.01 0.05 0.06 -0.04 1.90 1.98 1beiA1 ARG 24 HB3 -0.02 0.01 -0.09 -0.04 1.80 1.65 1beiA1 ARG 24 HG2 0.02 -0.13 -0.01 -0.04 1.67 1.50 1beiA1 ARG 24 HG3 0.01 -0.10 0.06 -0.04 1.67 1.60 1beiA1 ARG 24 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.10 1beiA1 ARG 24 HD3 0.01 -0.06 -0.15 -0.04 3.22 2.98 1beiA1 LEU 25 H -0.06 0.26 -0.91 -0.55 8.37 7.12 1beiA1 LEU 25 HA 0.02 0.14 0.58 -0.75 4.35 4.34 1beiA1 LEU 25 HB2 -0.02 0.02 0.13 -0.04 1.64 1.72 1beiA1 LEU 25 HB3 0.02 -0.00 0.24 -0.04 1.64 1.86 1beiA1 LEU 25 HG 0.09 0.07 -0.18 -0.04 1.64 1.59 1beiA1 LEU 25 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1beiA1 LEU 25 HD23 0.23 -0.03 -0.01 -0.04 0.89 1.04 1beiA1 SER 26 H 0.31 0.13 0.11 -0.55 8.46 8.45 1beiA1 SER 26 HA 0.10 0.18 0.73 -0.75 4.49 4.75 1beiA1 SER 26 HB2 0.11 -0.01 -0.04 -0.04 3.95 3.97 1beiA1 SER 26 HB3 0.06 0.01 0.10 -0.04 3.93 4.06 1beiA1 PHE 27 H 0.43 0.43 0.11 -0.55 8.34 8.76 1beiA1 PHE 27 HA 0.03 0.23 0.84 -0.75 4.62 4.97 1beiA1 PHE 27 HB2 0.13 -0.01 0.22 -0.04 3.15 3.45 1beiA1 PHE 27 HB3 0.07 -0.03 0.02 -0.04 3.06 3.08 1beiA1 PHE 27 HD2 0.10 -0.15 0.00 -0.04 7.28 7.19 1beiA1 PHE 27 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 1beiA1 PHE 27 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 1beiA1 CYS 28 H 0.20 0.70 -0.11 -0.55 8.50 8.75 1beiA1 CYS 28 HA 0.08 0.07 0.70 -0.75 4.58 4.67 1beiA1 CYS 28 HB2 0.06 0.06 -0.07 -0.04 2.97 2.97 1beiA1 CYS 28 HB3 0.05 -0.00 -0.07 -0.04 2.97 2.90 1beiA1 ARG 29 H 0.09 0.28 -0.94 -0.55 8.46 7.34 1beiA1 ARG 29 HA 0.05 0.27 0.12 -0.75 4.34 4.02 1beiA1 ARG 29 HB2 0.04 -0.12 -0.37 -0.04 1.90 1.41 1beiA1 ARG 29 HB3 0.03 0.02 -0.26 -0.04 1.80 1.54 1beiA1 ARG 29 HG2 0.05 0.10 -0.02 -0.04 1.67 1.75 1beiA1 ARG 29 HG3 0.08 -0.18 -0.38 -0.04 1.67 1.15 1beiA1 ARG 29 HD2 0.03 0.35 -0.01 -0.04 3.22 3.54 1beiA1 ARG 29 HD3 0.02 -0.31 -0.01 -0.04 3.22 2.88 1beiA1 LYS 30 H 0.03 0.02 -0.29 -0.55 8.42 7.63 1beiA1 LYS 30 HA 0.01 0.16 0.73 -0.75 4.32 4.47 1beiA1 LYS 30 HB2 0.01 0.03 -0.02 -0.04 1.87 1.84 1beiA1 LYS 30 HB3 0.01 0.11 0.03 -0.04 1.79 1.89 1beiA1 LYS 30 HG2 0.01 -0.04 -0.23 -0.04 1.46 1.16 1beiA1 LYS 30 HG3 0.01 -0.20 0.00 -0.04 1.46 1.24 1beiA1 LYS 30 HD2 0.01 0.17 0.21 -0.04 1.69 2.03 1beiA1 LYS 30 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1beiA1 LYS 30 HE2 0.01 -0.10 -0.02 -0.04 2.99 2.83 1beiA1 LYS 30 HE3 0.00 0.12 0.12 -0.04 2.99 3.20 1beiA1 THR 31 H 0.02 -0.12 -0.10 -0.55 8.28 7.53 1beiA1 THR 31 HA 0.00 0.04 0.30 -0.75 4.39 3.98 1beiA1 THR 31 HB 0.03 -0.15 0.01 -0.04 4.32 4.16 1beiA1 THR 31 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.08 1beiA1 CYS 32 H 0.02 0.31 -0.67 -0.55 8.50 7.62 1beiA1 CYS 32 HA -0.00 0.15 0.88 -0.75 4.58 4.85 1beiA1 CYS 32 HB2 0.02 0.02 -0.02 -0.04 2.97 2.95 1beiA1 CYS 32 HB3 0.01 0.07 -0.16 -0.04 2.97 2.85 1beiA1 GLY 33 H 0.01 -0.05 -0.12 -0.55 8.43 7.73 1beiA1 GLY 33 HA2 0.01 -0.06 0.43 -0.51 4.01 3.88 1beiA1 GLY 33 HA3 0.00 0.18 0.92 -0.51 4.01 4.60 1beiA1 THR 34 H 0.02 0.46 0.33 -0.55 8.28 8.54 1beiA1 THR 34 HA 0.01 0.18 0.88 -0.75 4.39 4.70 1beiA1 THR 34 HB 0.02 0.13 0.18 -0.04 4.32 4.61 1beiA1 THR 34 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1beiA1 CYS 35 H 0.02 0.21 0.05 -0.55 8.50 8.22 1beiA1 CYS 35 HA 0.02 0.27 0.70 -0.75 4.58 4.82 1beiA1 CYS 35 HB2 0.02 0.04 -0.02 -0.04 2.97 2.97 1beiA1 CYS 35 HB3 0.03 -0.04 -0.08 -0.04 2.97 2.84