============================================================================= 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 0.714 -11.856 5.880 -99.200 -91.000 HIS 19 0.900 8.699 -8.784 1.487 -99.200 -91.000 TYR 22 0.840 -0.745 -6.033 -4.023 -99.200 -91.000 PHE 26 1.000 -2.180 -0.849 -7.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1beiA2 ARG 1 HA 0.00 -0.01 0.19 -0.75 4.34 3.76 1beiA2 ARG 1 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 1beiA2 ARG 1 HB3 0.00 -0.01 -0.07 -0.04 1.80 1.68 1beiA2 ARG 1 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 1beiA2 ARG 1 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1beiA2 ARG 1 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1beiA2 ARG 1 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 1beiA2 SER 2 H 0.00 0.14 0.12 -0.55 8.46 8.18 1beiA2 SER 2 HA 0.00 0.15 0.88 -0.75 4.49 4.77 1beiA2 SER 2 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1beiA2 SER 2 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 1beiA2 CYS 3 H 0.00 0.33 0.19 -0.55 8.50 8.48 1beiA2 CYS 3 HA 0.00 0.06 0.43 -0.75 4.58 4.32 1beiA2 CYS 3 HB2 0.01 -0.05 -0.04 -0.04 2.97 2.86 1beiA2 CYS 3 HB3 0.01 0.24 -0.05 -0.04 2.97 3.12 1beiA2 ILE 4 H 0.00 0.35 0.20 -0.55 8.25 8.26 1beiA2 ILE 4 HA 0.01 0.07 0.75 -0.75 4.18 4.25 1beiA2 ILE 4 HB -0.00 0.06 0.11 -0.04 1.89 2.01 1beiA2 ILE 4 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.42 1beiA2 ILE 4 HG13 -0.01 -0.09 0.08 -0.04 1.21 1.16 1beiA2 ILE 4 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1beiA2 ILE 4 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 1beiA2 ASP 5 H 0.01 0.08 0.18 -0.55 8.40 8.12 1beiA2 ASP 5 HA 0.04 0.21 0.63 -0.75 4.63 4.75 1beiA2 ASP 5 HB2 0.02 0.08 0.10 -0.04 2.71 2.86 1beiA2 ASP 5 HB3 0.04 0.04 0.29 -0.04 2.70 3.03 1beiA2 THR 6 H 0.05 0.60 0.37 -0.55 8.28 8.74 1beiA2 THR 6 HA -0.01 0.15 0.68 -0.75 4.39 4.45 1beiA2 THR 6 HB -0.05 0.10 -0.14 -0.04 4.32 4.20 1beiA2 THR 6 HG23 -0.15 0.01 0.08 -0.04 1.22 1.12 1beiA2 ILE 7 H 0.04 0.10 0.11 -0.55 8.25 7.96 1beiA2 ILE 7 HA 0.04 0.25 0.80 -0.75 4.18 4.52 1beiA2 ILE 7 HB 0.26 0.04 -0.21 -0.04 1.89 1.95 1beiA2 ILE 7 HG12 0.01 -0.09 -0.11 -0.04 1.49 1.25 1beiA2 ILE 7 HG13 -0.05 0.14 -0.06 -0.04 1.21 1.21 1beiA2 ILE 7 HG23 0.11 -0.01 -0.41 -0.04 0.93 0.58 1beiA2 ILE 7 HD13 0.04 0.02 0.06 -0.04 0.88 0.96 1beiA2 PRO 8 HA -0.02 0.11 0.69 -0.51 4.44 4.71 1beiA2 PRO 8 HB2 -0.05 -0.08 0.04 -0.04 2.28 2.15 1beiA2 PRO 8 HB3 -0.03 0.13 0.13 -0.04 2.02 2.21 1beiA2 PRO 8 HG2 -0.09 -0.09 0.17 -0.04 2.03 1.97 1beiA2 PRO 8 HG3 -0.05 0.13 0.09 -0.04 2.03 2.16 1beiA2 PRO 8 HD2 -0.01 0.15 0.24 -0.04 3.68 4.02 1beiA2 PRO 8 HD3 -0.01 0.19 0.08 -0.04 3.65 3.86 1beiA2 LYS 9 H -0.02 0.29 0.14 -0.55 8.42 8.27 1beiA2 LYS 9 HA -0.02 0.06 0.28 -0.75 4.32 3.88 1beiA2 LYS 9 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 1beiA2 LYS 9 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.71 1beiA2 LYS 9 HG2 -0.04 0.08 0.01 -0.04 1.46 1.48 1beiA2 LYS 9 HG3 -0.03 0.08 0.02 -0.04 1.46 1.49 1beiA2 LYS 9 HD2 -0.05 -0.00 -0.10 -0.04 1.69 1.50 1beiA2 LYS 9 HD3 -0.08 -0.08 -0.53 -0.04 1.68 0.96 1beiA2 LYS 9 HE2 -0.08 -0.10 -0.02 -0.04 2.99 2.75 1beiA2 LYS 9 HE3 -0.09 0.19 -0.05 -0.04 2.99 3.00 1beiA2 SER 10 H -0.05 -0.02 -0.66 -0.55 8.46 7.18 1beiA2 SER 10 HA -0.10 0.07 0.22 -0.75 4.49 3.93 1beiA2 SER 10 HB2 -0.06 0.05 -0.08 -0.04 3.95 3.81 1beiA2 SER 10 HB3 -0.05 0.06 0.01 -0.04 3.93 3.91 1beiA2 ARG 11 H -0.12 0.58 -0.36 -0.55 8.46 8.01 1beiA2 ARG 11 HA -0.16 0.11 0.59 -0.75 4.34 4.13 1beiA2 ARG 11 HB2 -0.29 -0.00 0.10 -0.04 1.90 1.67 1beiA2 ARG 11 HB3 -0.43 -0.01 -0.04 -0.04 1.80 1.28 1beiA2 ARG 11 HG2 -1.56 -0.00 0.02 -0.04 1.67 0.09 1beiA2 ARG 11 HG3 -0.75 -0.03 0.08 -0.04 1.67 0.92 1beiA2 ARG 11 HD2 -0.17 0.01 0.02 -0.04 3.22 3.04 1beiA2 ARG 11 HD3 -0.25 0.00 0.02 -0.04 3.22 2.95 1beiA2 CYS 12 H -0.08 0.14 -0.36 -0.55 8.50 7.65 1beiA2 CYS 12 HA 0.05 0.03 0.59 -0.75 4.58 4.50 1beiA2 CYS 12 HB2 0.01 -0.08 0.02 -0.04 2.97 2.88 1beiA2 CYS 12 HB3 0.01 0.09 0.12 -0.04 2.97 3.14 1beiA2 THR 13 H -0.12 0.40 -1.05 -0.55 8.28 6.96 1beiA2 THR 13 HA -0.25 0.16 0.48 -0.75 4.39 4.03 1beiA2 THR 13 HB -0.43 0.24 0.11 -0.04 4.32 4.20 1beiA2 THR 13 HG23 -0.32 -0.01 0.04 -0.04 1.22 0.89 1beiA2 ALA 14 H -0.34 0.21 0.14 -0.55 8.40 7.86 1beiA2 ALA 14 HA 0.00 0.13 0.28 -0.75 4.34 4.00 1beiA2 ALA 14 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 1beiA2 PHE 15 H -0.36 -0.02 -0.65 -0.55 8.34 6.76 1beiA2 PHE 15 HA 0.08 0.11 0.33 -0.75 4.62 4.39 1beiA2 PHE 15 HB2 0.04 0.04 -0.05 -0.04 3.15 3.14 1beiA2 PHE 15 HB3 0.02 0.04 0.04 -0.04 3.06 3.12 1beiA2 PHE 15 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1beiA2 PHE 15 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1beiA2 PHE 15 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 1beiA2 GLN 16 H 0.07 0.42 -0.19 -0.55 8.47 8.23 1beiA2 GLN 16 HA 0.20 0.11 0.94 -0.75 4.36 4.85 1beiA2 GLN 16 HB2 0.21 0.19 0.18 -0.04 2.15 2.69 1beiA2 GLN 16 HB3 0.25 -0.11 0.21 -0.04 2.02 2.33 1beiA2 GLN 16 HG2 0.21 -0.12 -0.40 -0.04 2.40 2.05 1beiA2 GLN 16 HG3 0.10 0.16 0.15 -0.04 2.39 2.77 1beiA2 GLN 16 HE21 0.15 0.03 -0.05 -0.04 6.97 7.06 1beiA2 GLN 16 HE22 0.17 -0.00 0.01 -0.04 7.69 7.83 1beiA2 CYS 17 H 0.05 0.76 -0.03 -0.55 8.50 8.73 1beiA2 CYS 17 HA 0.03 -0.04 0.30 -0.75 4.58 4.11 1beiA2 CYS 17 HB2 -0.02 0.17 -0.47 -0.04 2.97 2.62 1beiA2 CYS 17 HB3 -0.00 -0.00 -0.21 -0.04 2.97 2.72 1beiA2 LYS 18 H 0.04 0.01 -0.94 -0.55 8.42 6.98 1beiA2 LYS 18 HA -0.10 0.20 0.60 -0.75 4.32 4.27 1beiA2 LYS 18 HB2 -0.04 -0.01 -0.19 -0.04 1.87 1.58 1beiA2 LYS 18 HB3 -0.15 0.06 -0.05 -0.04 1.79 1.60 1beiA2 LYS 18 HG2 -0.26 -0.02 0.13 -0.04 1.46 1.26 1beiA2 LYS 18 HG3 -0.10 0.04 0.06 -0.04 1.46 1.41 1beiA2 LYS 18 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 1beiA2 LYS 18 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.55 1beiA2 LYS 18 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1beiA2 LYS 18 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1beiA2 HIS 19 H 0.03 0.38 -0.34 -0.55 8.41 7.94 1beiA2 HIS 19 HA -0.01 0.16 0.73 -0.75 4.63 4.76 1beiA2 HIS 19 HB2 0.04 0.16 0.24 -0.04 3.26 3.66 1beiA2 HIS 19 HB3 0.01 -0.07 0.05 -0.04 3.20 3.14 1beiA2 HIS 19 HD2 0.07 0.10 -0.14 -0.04 6.97 6.95 1beiA2 HIS 19 HE1 0.01 -0.06 0.02 -0.04 7.75 7.68 1beiA2 SER 20 H 0.08 0.29 0.34 -0.55 8.46 8.62 1beiA2 SER 20 HA -0.14 0.16 0.77 -0.75 4.49 4.53 1beiA2 SER 20 HB2 -0.11 -0.05 0.28 -0.04 3.95 4.03 1beiA2 SER 20 HB3 -0.56 0.01 0.13 -0.04 3.93 3.47 1beiA2 MET 21 H -0.13 0.45 -0.00 -0.55 8.47 8.24 1beiA2 MET 21 HA -0.12 0.06 -0.01 -0.75 4.52 3.70 1beiA2 MET 21 HB2 -0.10 0.04 0.07 -0.04 2.15 2.11 1beiA2 MET 21 HB3 -0.08 0.00 0.02 -0.04 2.03 1.93 1beiA2 MET 21 HG2 -0.06 0.01 -0.22 -0.04 2.63 2.32 1beiA2 MET 21 HG3 -0.06 0.08 -0.06 -0.04 2.56 2.49 1beiA2 MET 21 HE3 -0.03 -0.00 -0.13 -0.04 2.10 1.90 1beiA2 TYR 23 H -0.60 0.70 0.14 -0.55 8.29 7.98 1beiA2 TYR 23 HA -0.77 -0.07 0.40 -0.75 4.56 3.36 1beiA2 TYR 23 HB2 -0.09 0.03 -0.05 -0.04 3.06 2.91 1beiA2 TYR 23 HB3 -0.06 -0.08 -0.07 -0.04 2.98 2.73 1beiA2 TYR 23 HD2 -0.26 0.01 0.00 -0.04 7.15 6.86 1beiA2 TYR 23 HE2 -0.06 0.02 0.03 -0.04 6.85 6.80 1beiA2 ARG 24 H -0.02 0.43 -0.19 -0.55 8.46 8.12 1beiA2 ARG 24 HA 0.04 -0.02 0.10 -0.75 4.34 3.71 1beiA2 ARG 24 HB2 -0.01 0.11 -0.19 -0.04 1.90 1.77 1beiA2 ARG 24 HB3 -0.04 -0.01 -0.35 -0.04 1.80 1.36 1beiA2 ARG 24 HG2 0.02 -0.13 0.01 -0.04 1.67 1.52 1beiA2 ARG 24 HG3 -0.01 0.02 -0.29 -0.04 1.67 1.35 1beiA2 ARG 24 HD2 0.00 -0.07 0.00 -0.04 3.22 3.12 1beiA2 ARG 24 HD3 -0.01 0.10 -0.05 -0.04 3.22 3.23 1beiA2 LEU 25 H -0.08 0.29 -0.97 -0.55 8.37 7.06 1beiA2 LEU 25 HA 0.01 0.13 0.51 -0.75 4.35 4.24 1beiA2 LEU 25 HB2 -0.04 0.00 0.14 -0.04 1.64 1.70 1beiA2 LEU 25 HB3 0.01 -0.07 0.24 -0.04 1.64 1.78 1beiA2 LEU 25 HG 0.09 -0.01 -0.10 -0.04 1.64 1.58 1beiA2 LEU 25 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 1beiA2 LEU 25 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1beiA2 SER 26 H 0.23 0.12 0.10 -0.55 8.46 8.36 1beiA2 SER 26 HA 0.10 0.21 0.72 -0.75 4.49 4.77 1beiA2 SER 26 HB2 0.14 -0.02 0.02 -0.04 3.95 4.05 1beiA2 SER 26 HB3 0.07 0.00 0.15 -0.04 3.93 4.10 1beiA2 PHE 27 H 0.36 0.49 0.06 -0.55 8.34 8.69 1beiA2 PHE 27 HA 0.03 0.23 0.88 -0.75 4.62 5.01 1beiA2 PHE 27 HB2 0.13 -0.06 0.18 -0.04 3.15 3.35 1beiA2 PHE 27 HB3 0.07 -0.05 -0.03 -0.04 3.06 3.00 1beiA2 PHE 27 HD2 0.09 -0.12 -0.05 -0.04 7.28 7.15 1beiA2 PHE 27 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 1beiA2 PHE 27 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 1beiA2 CYS 28 H 0.20 0.68 -0.21 -0.55 8.50 8.62 1beiA2 CYS 28 HA 0.08 0.08 0.68 -0.75 4.58 4.67 1beiA2 CYS 28 HB2 0.06 0.08 -0.05 -0.04 2.97 3.01 1beiA2 CYS 28 HB3 0.05 0.01 -0.06 -0.04 2.97 2.93 1beiA2 ARG 29 H 0.09 0.28 -1.14 -0.55 8.46 7.14 1beiA2 ARG 29 HA 0.05 0.21 0.10 -0.75 4.34 3.95 1beiA2 ARG 29 HB2 0.04 -0.13 -0.36 -0.04 1.90 1.40 1beiA2 ARG 29 HB3 0.03 0.05 -0.28 -0.04 1.80 1.55 1beiA2 ARG 29 HG2 0.04 0.07 -0.09 -0.04 1.67 1.66 1beiA2 ARG 29 HG3 0.08 -0.15 -0.55 -0.04 1.67 1.01 1beiA2 ARG 29 HD2 0.02 0.19 0.06 -0.04 3.22 3.46 1beiA2 ARG 29 HD3 0.02 -0.22 -0.03 -0.04 3.22 2.95 1beiA2 LYS 30 H 0.03 0.00 -0.28 -0.55 8.42 7.61 1beiA2 LYS 30 HA 0.01 0.23 0.64 -0.75 4.32 4.44 1beiA2 LYS 30 HB2 0.01 -0.06 0.01 -0.04 1.87 1.79 1beiA2 LYS 30 HB3 0.01 0.12 -0.01 -0.04 1.79 1.87 1beiA2 LYS 30 HG2 0.01 0.02 -0.26 -0.04 1.46 1.20 1beiA2 LYS 30 HG3 0.01 -0.21 -0.09 -0.04 1.46 1.13 1beiA2 LYS 30 HD2 0.01 0.20 0.17 -0.04 1.69 2.03 1beiA2 LYS 30 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 1beiA2 LYS 30 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1beiA2 LYS 30 HE3 0.00 0.12 0.08 -0.04 2.99 3.16 1beiA2 THR 31 H 0.02 -0.12 -0.12 -0.55 8.28 7.51 1beiA2 THR 31 HA 0.00 0.04 0.30 -0.75 4.39 3.98 1beiA2 THR 31 HB 0.03 -0.12 -0.00 -0.04 4.32 4.18 1beiA2 THR 31 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 1beiA2 CYS 32 H 0.02 0.24 -0.74 -0.55 8.50 7.47 1beiA2 CYS 32 HA 0.00 0.15 0.92 -0.75 4.58 4.90 1beiA2 CYS 32 HB2 0.02 0.00 0.00 -0.04 2.97 2.95 1beiA2 CYS 32 HB3 0.00 0.12 -0.03 -0.04 2.97 3.03 1beiA2 GLY 33 H 0.02 -0.03 -0.08 -0.55 8.43 7.79 1beiA2 GLY 33 HA2 0.01 -0.03 0.46 -0.51 4.01 3.94 1beiA2 GLY 33 HA3 0.00 0.16 0.95 -0.51 4.01 4.61 1beiA2 THR 34 H 0.02 0.35 0.30 -0.55 8.28 8.40 1beiA2 THR 34 HA 0.01 0.17 0.87 -0.75 4.39 4.68 1beiA2 THR 34 HB 0.02 0.14 0.20 -0.04 4.32 4.64 1beiA2 THR 34 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1beiA2 CYS 35 H 0.02 0.14 -0.07 -0.55 8.50 8.03 1beiA2 CYS 35 HA 0.02 0.25 0.67 -0.75 4.58 4.76 1beiA2 CYS 35 HB2 0.02 0.09 -0.06 -0.04 2.97 2.98 1beiA2 CYS 35 HB3 0.03 -0.03 -0.12 -0.04 2.97 2.80