============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 11 0.840 5.364 4.413 3.440 -99.200 -91.000 PHE 20 1.000 -2.433 3.261 1.090 -99.200 -91.000 PHE 22 1.000 2.676 11.945 3.118 -99.200 -91.000 HIS 29 0.900 -5.482 -0.159 2.363 -99.200 -91.000 HIS 33 0.900 -6.957 -5.131 3.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eokA9 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 2eokA9 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 2eokA9 SER 2 H -0.01 0.06 0.06 -0.55 8.46 8.03 2eokA9 SER 2 HA -0.01 0.05 0.41 -0.75 4.49 4.18 2eokA9 SER 2 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 2eokA9 SER 2 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.83 2eokA9 SER 3 H -0.02 0.10 0.14 -0.55 8.46 8.13 2eokA9 SER 3 HA -0.04 0.13 0.40 -0.75 4.49 4.22 2eokA9 SER 3 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 2eokA9 SER 3 HB3 -0.05 -0.06 0.08 -0.04 3.93 3.86 2eokA9 GLY 4 H -0.04 0.05 -0.18 -0.55 8.43 7.72 2eokA9 GLY 4 HA2 -0.04 0.06 0.28 -0.51 4.01 3.81 2eokA9 GLY 4 HA3 -0.07 0.10 0.30 -0.51 4.01 3.83 2eokA9 SER 5 H -0.03 0.16 0.01 -0.55 8.46 8.07 2eokA9 SER 5 HA -0.02 0.04 0.35 -0.75 4.49 4.10 2eokA9 SER 5 HB2 -0.02 0.04 0.02 -0.04 3.95 3.96 2eokA9 SER 5 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 2eokA9 SER 6 H -0.03 0.07 -0.40 -0.55 8.46 7.56 2eokA9 SER 6 HA -0.03 0.15 0.62 -0.75 4.49 4.48 2eokA9 SER 6 HB2 -0.02 0.02 -0.30 -0.04 3.95 3.61 2eokA9 SER 6 HB3 -0.02 -0.04 -0.03 -0.04 3.93 3.80 2eokA9 GLY 7 H -0.03 0.27 0.03 -0.55 8.43 8.15 2eokA9 GLY 7 HA2 -0.04 0.02 0.46 -0.51 4.01 3.94 2eokA9 GLY 7 HA3 -0.05 0.06 0.31 -0.51 4.01 3.82 2eokA9 GLU 8 H -0.03 0.16 0.03 -0.55 8.60 8.20 2eokA9 GLU 8 HA -0.03 0.25 0.74 -0.75 4.29 4.49 2eokA9 GLU 8 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.09 2eokA9 GLU 8 HB3 -0.03 0.05 0.18 -0.04 1.99 2.15 2eokA9 GLU 8 HG2 -0.02 -0.08 -0.10 -0.04 2.34 2.10 2eokA9 GLU 8 HG3 -0.02 0.00 0.00 -0.04 2.34 2.28 2eokA9 LYS 9 H -0.04 0.11 -0.66 -0.55 8.42 7.27 2eokA9 LYS 9 HA -0.03 0.01 0.28 -0.75 4.32 3.83 2eokA9 LYS 9 HB2 -0.05 0.02 -0.10 -0.04 1.87 1.70 2eokA9 LYS 9 HB3 0.04 0.25 -0.21 -0.04 1.79 1.83 2eokA9 LYS 9 HG2 -0.04 -0.09 -0.45 -0.04 1.46 0.84 2eokA9 LYS 9 HG3 -0.06 -0.06 -0.14 -0.04 1.46 1.16 2eokA9 LYS 9 HD2 -0.13 0.06 -0.27 -0.04 1.69 1.31 2eokA9 LYS 9 HD3 -0.12 -0.09 -0.42 -0.04 1.68 1.01 2eokA9 LYS 9 HE2 -0.07 -0.03 -0.08 -0.04 2.99 2.77 2eokA9 LYS 9 HE3 -0.11 0.12 -0.07 -0.04 2.99 2.88 2eokA9 PRO 10 HA -0.10 0.11 0.45 -0.51 4.44 4.39 2eokA9 PRO 10 HB2 -0.47 -0.02 0.01 -0.04 2.28 1.76 2eokA9 PRO 10 HB3 -0.16 0.03 0.14 -0.04 2.02 1.98 2eokA9 PRO 10 HG2 -0.10 -0.04 0.20 -0.04 2.03 2.04 2eokA9 PRO 10 HG3 -0.08 0.03 0.17 -0.04 2.03 2.11 2eokA9 PRO 10 HD2 0.05 0.12 0.32 -0.04 3.68 4.13 2eokA9 PRO 10 HD3 -0.04 0.12 0.23 -0.04 3.65 3.92 2eokA9 TYR 11 H 0.10 0.26 0.05 -0.55 8.29 8.15 2eokA9 TYR 11 HA 0.06 0.05 0.47 -0.75 4.56 4.38 2eokA9 TYR 11 HB2 0.17 0.01 0.02 -0.04 3.06 3.23 2eokA9 TYR 11 HB3 0.12 -0.04 -0.07 -0.04 2.98 2.95 2eokA9 TYR 11 HD2 0.04 0.17 -0.16 -0.04 7.15 7.16 2eokA9 TYR 11 HE2 0.04 0.17 0.03 -0.04 6.85 7.04 2eokA9 VAL 12 H 0.13 0.18 0.10 -0.55 8.24 8.10 2eokA9 VAL 12 HA 0.11 0.13 0.74 -0.75 4.13 4.35 2eokA9 VAL 12 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 2eokA9 VAL 12 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 2eokA9 VAL 12 HG23 0.01 -0.00 -0.40 -0.04 0.95 0.52 2eokA9 CYS 13 H 0.20 0.71 -0.08 -0.55 8.50 8.78 2eokA9 CYS 13 HA 0.19 0.00 0.33 -0.75 4.58 4.35 2eokA9 CYS 13 HB2 0.44 0.16 0.13 -0.04 2.97 3.67 2eokA9 CYS 13 HB3 0.24 -0.29 0.12 -0.04 2.97 2.99 2eokA9 SER 14 H 0.08 0.03 0.18 -0.55 8.46 8.20 2eokA9 SER 14 HA 0.03 0.29 0.73 -0.75 4.49 4.79 2eokA9 SER 14 HB2 0.01 0.06 0.05 -0.04 3.95 4.02 2eokA9 SER 14 HB3 0.03 0.03 0.05 -0.04 3.93 4.00 2eokA9 ASP 15 H -0.05 -0.10 0.08 -0.55 8.40 7.78 2eokA9 ASP 15 HA -0.15 0.15 0.42 -0.75 4.63 4.29 2eokA9 ASP 15 HB2 -0.83 -0.18 0.17 -0.04 2.71 1.83 2eokA9 ASP 15 HB3 -0.99 0.09 0.02 -0.04 2.70 1.79 2eokA9 CYS 16 H 0.03 -0.11 -0.04 -0.55 8.50 7.84 2eokA9 CYS 16 HA 0.06 0.28 0.77 -0.75 4.58 4.93 2eokA9 CYS 16 HB2 0.15 0.07 -0.04 -0.04 2.97 3.11 2eokA9 CYS 16 HB3 0.30 0.04 -0.02 -0.04 2.97 3.25 2eokA9 GLY 17 H 0.15 -0.24 -0.11 -0.55 8.43 7.68 2eokA9 GLY 17 HA2 0.05 0.42 0.07 -0.51 4.01 4.05 2eokA9 GLY 17 HA3 0.03 0.26 0.81 -0.51 4.01 4.60 2eokA9 LYS 18 H 0.13 -0.20 0.05 -0.55 8.42 7.85 2eokA9 LYS 18 HA -0.18 0.11 0.47 -0.75 4.32 3.96 2eokA9 LYS 18 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.80 2eokA9 LYS 18 HB3 -0.35 -0.07 0.08 -0.04 1.79 1.40 2eokA9 LYS 18 HG2 -1.12 0.11 -0.10 -0.04 1.46 0.31 2eokA9 LYS 18 HG3 -0.37 0.02 0.04 -0.04 1.46 1.12 2eokA9 LYS 18 HD2 -0.20 -0.06 -0.01 -0.04 1.69 1.38 2eokA9 LYS 18 HD3 -0.08 0.04 -0.01 -0.04 1.68 1.59 2eokA9 LYS 18 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.89 2eokA9 LYS 18 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 2eokA9 ALA 19 H -0.32 0.13 0.21 -0.55 8.40 7.88 2eokA9 ALA 19 HA -0.04 0.26 0.82 -0.75 4.34 4.62 2eokA9 ALA 19 HB3 -0.11 0.03 0.03 -0.04 1.41 1.32 2eokA9 PHE 20 H 0.15 0.76 0.23 -0.55 8.34 8.93 2eokA9 PHE 20 HA -0.03 0.12 0.65 -0.75 4.62 4.61 2eokA9 PHE 20 HB2 -0.01 -0.02 -0.11 -0.04 3.15 2.96 2eokA9 PHE 20 HB3 -0.04 -0.12 0.04 -0.04 3.06 2.90 2eokA9 PHE 20 HD2 -0.01 -0.05 -0.20 -0.04 7.28 6.98 2eokA9 PHE 20 HE2 -0.20 -0.00 -0.08 -0.04 7.38 7.05 2eokA9 PHE 20 HZ -1.02 -0.05 -0.07 -0.04 7.32 6.15 2eokA9 THR 21 H 0.04 0.15 0.16 -0.55 8.28 8.09 2eokA9 THR 21 HA -0.03 0.13 0.65 -0.75 4.39 4.39 2eokA9 THR 21 HB -0.56 -0.04 0.14 -0.04 4.32 3.82 2eokA9 THR 21 HG23 -0.65 0.01 -0.00 -0.04 1.22 0.54 2eokA9 PHE 22 H -0.04 0.05 0.07 -0.55 8.34 7.87 2eokA9 PHE 22 HA -0.02 0.27 0.93 -0.75 4.62 5.04 2eokA9 PHE 22 HB2 -0.07 -0.07 0.08 -0.04 3.15 3.05 2eokA9 PHE 22 HB3 -0.08 -0.02 0.08 -0.04 3.06 2.99 2eokA9 PHE 22 HD2 0.03 0.00 0.03 -0.04 7.28 7.30 2eokA9 PHE 22 HE2 0.03 0.05 -0.01 -0.04 7.38 7.41 2eokA9 PHE 22 HZ 0.02 0.05 -0.01 -0.04 7.32 7.34 2eokA9 LYS 23 H -0.32 0.24 0.14 -0.55 8.42 7.93 2eokA9 LYS 23 HA -1.35 0.12 0.35 -0.75 4.32 2.69 2eokA9 LYS 23 HB2 -0.09 0.09 0.14 -0.04 1.87 1.97 2eokA9 LYS 23 HB3 -0.11 -0.04 0.14 -0.04 1.79 1.74 2eokA9 LYS 23 HG2 -0.09 -0.07 -0.12 -0.04 1.46 1.13 2eokA9 LYS 23 HG3 0.15 0.05 0.02 -0.04 1.46 1.64 2eokA9 LYS 23 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2eokA9 LYS 23 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 2eokA9 LYS 23 HE2 0.19 0.03 0.00 -0.04 2.99 3.17 2eokA9 LYS 23 HE3 0.17 -0.02 0.03 -0.04 2.99 3.13 2eokA9 SER 24 H -0.12 0.13 -0.07 -0.55 8.46 7.85 2eokA9 SER 24 HA -0.10 0.08 0.31 -0.75 4.49 4.04 2eokA9 SER 24 HB2 -0.07 -0.06 0.05 -0.04 3.95 3.82 2eokA9 SER 24 HB3 -0.07 0.09 -0.06 -0.04 3.93 3.85 2eokA9 GLN 25 H -0.07 0.04 -0.42 -0.55 8.47 7.48 2eokA9 GLN 25 HA -0.11 0.06 0.32 -0.75 4.36 3.87 2eokA9 GLN 25 HB2 -0.01 0.19 0.11 -0.04 2.15 2.40 2eokA9 GLN 25 HB3 0.01 0.06 -0.00 -0.04 2.02 2.05 2eokA9 GLN 25 HG2 0.11 -0.07 0.04 -0.04 2.40 2.44 2eokA9 GLN 25 HG3 0.26 -0.09 0.08 -0.04 2.39 2.60 2eokA9 GLN 25 HE21 0.06 -0.04 -0.00 -0.04 6.97 6.95 2eokA9 GLN 25 HE22 0.07 0.06 0.01 -0.04 7.69 7.78 2eokA9 LEU 26 H -0.39 0.36 -0.28 -0.55 8.37 7.52 2eokA9 LEU 26 HA -1.04 0.05 0.46 -0.75 4.35 3.06 2eokA9 LEU 26 HB2 -0.15 0.01 -0.01 -0.04 1.64 1.45 2eokA9 LEU 26 HB3 -0.20 0.12 0.18 -0.04 1.64 1.69 2eokA9 LEU 26 HG 0.00 -0.01 -0.31 -0.04 1.64 1.29 2eokA9 LEU 26 HD13 0.22 -0.01 -0.09 -0.04 0.93 1.01 2eokA9 LEU 26 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 2eokA9 ILE 27 H -0.17 0.57 0.05 -0.55 8.25 8.15 2eokA9 ILE 27 HA -0.04 -0.00 0.32 -0.75 4.18 3.70 2eokA9 ILE 27 HB -0.08 0.06 0.09 -0.04 1.89 1.92 2eokA9 ILE 27 HG12 -0.02 0.01 0.00 -0.04 1.49 1.44 2eokA9 ILE 27 HG13 -0.08 0.05 -0.03 -0.04 1.21 1.11 2eokA9 ILE 27 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.80 2eokA9 ILE 27 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 2eokA9 VAL 28 H -0.13 0.54 -0.43 -0.55 8.24 7.67 2eokA9 VAL 28 HA -0.05 0.05 0.50 -0.75 4.13 3.87 2eokA9 VAL 28 HB -0.08 0.11 0.06 -0.04 2.12 2.16 2eokA9 VAL 28 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.85 2eokA9 VAL 28 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 2eokA9 HIS 29 H -0.14 0.38 -0.07 -0.55 8.41 8.04 2eokA9 HIS 29 HA -0.07 0.02 0.48 -0.75 4.63 4.30 2eokA9 HIS 29 HB2 -0.24 0.03 0.15 -0.04 3.26 3.16 2eokA9 HIS 29 HB3 -0.49 0.06 0.32 -0.04 3.20 3.04 2eokA9 HIS 29 HD2 0.22 -0.04 -0.06 -0.04 6.97 7.04 2eokA9 HIS 29 HE1 0.11 0.03 -0.03 -0.04 7.75 7.81 2eokA9 GLN 30 H -0.01 0.76 -0.04 -0.55 8.47 8.63 2eokA9 GLN 30 HA 0.08 -0.08 0.32 -0.75 4.36 3.93 2eokA9 GLN 30 HB2 -0.00 0.22 0.03 -0.04 2.15 2.35 2eokA9 GLN 30 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 2eokA9 GLN 30 HG2 0.14 -0.14 0.04 -0.04 2.40 2.40 2eokA9 GLN 30 HG3 0.05 0.10 -0.15 -0.04 2.39 2.35 2eokA9 GLN 30 HE21 0.09 -0.15 0.02 -0.04 6.97 6.89 2eokA9 GLN 30 HE22 0.05 0.05 -0.00 -0.04 7.69 7.74 2eokA9 GLY 31 H -0.07 0.28 -0.84 -0.55 8.43 7.25 2eokA9 GLY 31 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 2eokA9 GLY 31 HA3 -0.05 0.09 0.27 -0.51 4.01 3.81 2eokA9 ILE 32 H -0.20 0.58 -0.04 -0.55 8.25 8.04 2eokA9 ILE 32 HA -0.13 -0.00 0.36 -0.75 4.18 3.66 2eokA9 ILE 32 HB -0.19 -0.05 0.12 -0.04 1.89 1.73 2eokA9 ILE 32 HG12 -0.66 -0.08 -0.00 -0.04 1.49 0.71 2eokA9 ILE 32 HG13 -0.92 0.09 -0.06 -0.04 1.21 0.27 2eokA9 ILE 32 HG23 -0.12 -0.01 0.16 -0.04 0.93 0.91 2eokA9 ILE 32 HD13 -0.79 -0.03 -0.29 -0.04 0.88 -0.28 2eokA9 HIS 33 H -0.16 0.37 -0.92 -0.55 8.41 7.16 2eokA9 HIS 33 HA -0.05 0.04 0.63 -0.75 4.63 4.49 2eokA9 HIS 33 HB2 -0.07 0.26 0.18 -0.04 3.26 3.60 2eokA9 HIS 33 HB3 -0.03 -0.04 0.21 -0.04 3.20 3.29 2eokA9 HIS 33 HD2 -0.21 0.02 0.02 -0.04 6.97 6.75 2eokA9 HIS 33 HE1 0.06 0.03 -0.08 -0.04 7.75 7.72 2eokA9 THR 34 H -0.03 0.16 -0.61 -0.55 8.28 7.26 2eokA9 THR 34 HA 0.02 0.18 0.98 -0.75 4.39 4.81 2eokA9 THR 34 HB -0.01 -0.06 0.02 -0.04 4.32 4.23 2eokA9 THR 34 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 2eokA9 GLY 35 H -0.02 0.14 0.03 -0.55 8.43 8.03 2eokA9 GLY 35 HA2 -0.00 0.21 0.78 -0.51 4.01 4.48 2eokA9 GLY 35 HA3 -0.01 0.02 0.35 -0.51 4.01 3.87 2eokA9 VAL 36 H 0.00 0.06 -0.03 -0.55 8.24 7.71 2eokA9 VAL 36 HA -0.01 0.20 0.86 -0.75 4.13 4.43 2eokA9 VAL 36 HB -0.05 0.23 0.14 -0.04 2.12 2.39 2eokA9 VAL 36 HG13 0.03 -0.06 0.00 -0.04 0.97 0.91 2eokA9 VAL 36 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.89 2eokA9 SER 37 H 0.02 -0.03 0.02 -0.55 8.46 7.92 2eokA9 SER 37 HA 0.02 0.01 0.40 -0.75 4.49 4.16 2eokA9 SER 37 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 2eokA9 SER 37 HB3 0.01 0.04 -0.06 -0.04 3.93 3.88 2eokA9 GLY 38 H 0.01 0.11 0.25 -0.55 8.43 8.25 2eokA9 GLY 38 HA2 0.00 0.25 0.86 -0.51 4.01 4.62 2eokA9 GLY 38 HA3 0.01 0.01 0.28 -0.51 4.01 3.79 2eokA9 PRO 39 HA 0.00 0.05 0.42 -0.51 4.44 4.40 2eokA9 PRO 39 HB2 0.00 0.04 0.11 -0.04 2.28 2.39 2eokA9 PRO 39 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2eokA9 PRO 39 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 2eokA9 PRO 39 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 2eokA9 PRO 39 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 2eokA9 PRO 39 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 2eokA9 SER 40 H 0.01 0.26 0.30 -0.55 8.46 8.48 2eokA9 SER 40 HA 0.01 0.05 0.32 -0.75 4.49 4.11 2eokA9 SER 40 HB2 0.00 0.14 -0.26 -0.04 3.95 3.79 2eokA9 SER 40 HB3 0.00 -0.02 0.22 -0.04 3.93 4.09 2eokA9 SER 41 H 0.01 0.16 -0.27 -0.55 8.46 7.80 2eokA9 SER 41 HA 0.00 0.11 0.60 -0.75 4.49 4.45 2eokA9 SER 41 HB2 0.00 -0.05 -0.16 -0.04 3.95 3.70 2eokA9 SER 41 HB3 0.01 0.02 -0.02 -0.04 3.93 3.89 2eokA9 GLY 42 H 0.00 0.11 0.05 -0.55 8.43 8.05 2eokA9 GLY 42 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 2eokA9 GLY 42 HA3 0.01 0.11 0.24 -0.51 4.01 3.86