============================================================================= 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 5.546 4.104 3.715 -99.200 -91.000 PHE 20 1.000 -2.510 3.786 0.966 -99.200 -91.000 PHE 22 1.000 3.055 11.779 3.193 -99.200 -91.000 HIS 29 0.900 -5.416 0.346 2.178 -99.200 -91.000 HIS 33 0.900 -7.727 -4.651 2.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eokA12 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 2eokA12 GLY 1 HA3 0.00 -0.02 0.13 -0.51 4.01 3.60 2eokA12 SER 2 H 0.00 0.07 0.06 -0.55 8.46 8.04 2eokA12 SER 2 HA 0.01 -0.01 0.44 -0.75 4.49 4.17 2eokA12 SER 2 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 2eokA12 SER 2 HB3 0.01 0.09 0.03 -0.04 3.93 4.01 2eokA12 SER 3 H 0.01 0.06 0.19 -0.55 8.46 8.17 2eokA12 SER 3 HA 0.00 0.06 0.38 -0.75 4.49 4.17 2eokA12 SER 3 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 2eokA12 SER 3 HB3 0.01 -0.01 -0.05 -0.04 3.93 3.83 2eokA12 GLY 4 H 0.00 0.09 0.12 -0.55 8.43 8.10 2eokA12 GLY 4 HA2 0.00 0.08 0.37 -0.51 4.01 3.96 2eokA12 GLY 4 HA3 0.00 -0.03 0.40 -0.51 4.01 3.87 2eokA12 SER 5 H 0.00 0.40 0.40 -0.55 8.46 8.71 2eokA12 SER 5 HA 0.01 0.07 0.71 -0.75 4.49 4.52 2eokA12 SER 5 HB2 0.01 -0.03 -0.33 -0.04 3.95 3.56 2eokA12 SER 5 HB3 0.01 0.11 -0.03 -0.04 3.93 3.98 2eokA12 SER 6 H 0.01 0.07 0.13 -0.55 8.46 8.12 2eokA12 SER 6 HA -0.00 -0.03 0.37 -0.75 4.49 4.08 2eokA12 SER 6 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 2eokA12 SER 6 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 2eokA12 GLY 7 H -0.00 -0.08 0.23 -0.55 8.43 8.03 2eokA12 GLY 7 HA2 -0.00 0.23 0.94 -0.51 4.01 4.67 2eokA12 GLY 7 HA3 -0.01 0.01 0.31 -0.51 4.01 3.82 2eokA12 GLU 8 H -0.01 -0.12 0.18 -0.55 8.60 8.11 2eokA12 GLU 8 HA -0.01 0.07 0.39 -0.75 4.29 3.98 2eokA12 GLU 8 HB2 -0.01 -0.08 0.12 -0.04 2.09 2.08 2eokA12 GLU 8 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.95 2eokA12 GLU 8 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 2eokA12 GLU 8 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 2eokA12 LYS 9 H -0.01 0.19 0.16 -0.55 8.42 8.21 2eokA12 LYS 9 HA 0.02 0.16 0.80 -0.75 4.32 4.54 2eokA12 LYS 9 HB2 0.00 -0.04 -0.07 -0.04 1.87 1.73 2eokA12 LYS 9 HB3 0.09 0.16 -0.25 -0.04 1.79 1.75 2eokA12 LYS 9 HG2 0.08 -0.11 -0.28 -0.04 1.46 1.10 2eokA12 LYS 9 HG3 0.02 0.25 -0.47 -0.04 1.46 1.21 2eokA12 LYS 9 HD2 -0.03 -0.07 -0.60 -0.04 1.69 0.95 2eokA12 LYS 9 HD3 0.04 -0.16 -0.15 -0.04 1.68 1.37 2eokA12 LYS 9 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.77 2eokA12 LYS 9 HE3 -0.01 0.38 -0.08 -0.04 2.99 3.24 2eokA12 PRO 10 HA -0.09 0.07 0.44 -0.51 4.44 4.34 2eokA12 PRO 10 HB2 -0.46 0.00 0.00 -0.04 2.28 1.78 2eokA12 PRO 10 HB3 -0.17 0.01 0.10 -0.04 2.02 1.92 2eokA12 PRO 10 HG2 -0.15 -0.01 0.20 -0.04 2.03 2.02 2eokA12 PRO 10 HG3 -0.10 0.03 0.14 -0.04 2.03 2.06 2eokA12 PRO 10 HD2 0.10 0.16 0.30 -0.04 3.68 4.19 2eokA12 PRO 10 HD3 -0.02 0.12 0.17 -0.04 3.65 3.88 2eokA12 TYR 11 H 0.10 0.23 0.07 -0.55 8.29 8.14 2eokA12 TYR 11 HA 0.05 0.03 0.48 -0.75 4.56 4.37 2eokA12 TYR 11 HB2 0.16 0.15 0.09 -0.04 3.06 3.42 2eokA12 TYR 11 HB3 0.11 -0.07 0.01 -0.04 2.98 2.99 2eokA12 TYR 11 HD2 0.04 0.15 -0.06 -0.04 7.15 7.25 2eokA12 TYR 11 HE2 -0.01 0.12 0.03 -0.04 6.85 6.95 2eokA12 VAL 12 H 0.15 0.17 0.13 -0.55 8.24 8.14 2eokA12 VAL 12 HA 0.10 0.09 0.61 -0.75 4.13 4.17 2eokA12 VAL 12 HB 0.04 -0.02 0.01 -0.04 2.12 2.11 2eokA12 VAL 12 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 2eokA12 VAL 12 HG23 0.02 -0.01 -0.42 -0.04 0.95 0.50 2eokA12 CYS 13 H 0.12 0.61 0.01 -0.55 8.50 8.69 2eokA12 CYS 13 HA 0.16 0.07 0.46 -0.75 4.58 4.51 2eokA12 CYS 13 HB2 0.33 0.10 0.14 -0.04 2.97 3.50 2eokA12 CYS 13 HB3 0.19 -0.20 0.19 -0.04 2.97 3.11 2eokA12 SER 14 H 0.08 0.03 0.20 -0.55 8.46 8.23 2eokA12 SER 14 HA 0.03 0.29 0.77 -0.75 4.49 4.82 2eokA12 SER 14 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 2eokA12 SER 14 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2eokA12 ASP 15 H -0.04 -0.08 0.12 -0.55 8.40 7.85 2eokA12 ASP 15 HA -0.15 0.15 0.39 -0.75 4.63 4.26 2eokA12 ASP 15 HB2 -0.93 -0.19 0.17 -0.04 2.71 1.72 2eokA12 ASP 15 HB3 -0.88 0.10 0.04 -0.04 2.70 1.92 2eokA12 CYS 16 H 0.06 -0.11 -0.05 -0.55 8.50 7.85 2eokA12 CYS 16 HA 0.06 0.27 0.75 -0.75 4.58 4.90 2eokA12 CYS 16 HB2 0.16 0.07 -0.05 -0.04 2.97 3.11 2eokA12 CYS 16 HB3 0.32 0.05 -0.02 -0.04 2.97 3.28 2eokA12 GLY 17 H 0.15 -0.25 -0.16 -0.55 8.43 7.62 2eokA12 GLY 17 HA2 0.05 0.41 0.10 -0.51 4.01 4.05 2eokA12 GLY 17 HA3 0.03 0.26 0.79 -0.51 4.01 4.59 2eokA12 LYS 18 H 0.11 -0.17 0.05 -0.55 8.42 7.85 2eokA12 LYS 18 HA -0.16 0.16 0.58 -0.75 4.32 4.14 2eokA12 LYS 18 HB2 0.02 -0.02 0.05 -0.04 1.87 1.87 2eokA12 LYS 18 HB3 -0.45 -0.08 0.08 -0.04 1.79 1.30 2eokA12 LYS 18 HG2 -1.15 0.11 -0.13 -0.04 1.46 0.25 2eokA12 LYS 18 HG3 -0.29 0.04 0.03 -0.04 1.46 1.20 2eokA12 LYS 18 HD2 0.20 -0.06 -0.03 -0.04 1.69 1.76 2eokA12 LYS 18 HD3 0.07 0.02 -0.03 -0.04 1.68 1.70 2eokA12 LYS 18 HE2 0.09 -0.03 -0.04 -0.04 2.99 2.98 2eokA12 LYS 18 HE3 0.16 0.01 -0.02 -0.04 2.99 3.09 2eokA12 ALA 19 H -0.28 0.17 0.22 -0.55 8.40 7.97 2eokA12 ALA 19 HA -0.04 0.17 0.77 -0.75 4.34 4.48 2eokA12 ALA 19 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 2eokA12 PHE 20 H 0.17 0.68 0.14 -0.55 8.34 8.79 2eokA12 PHE 20 HA 0.04 0.13 0.74 -0.75 4.62 4.79 2eokA12 PHE 20 HB2 0.01 -0.01 -0.05 -0.04 3.15 3.05 2eokA12 PHE 20 HB3 0.01 -0.12 0.01 -0.04 3.06 2.92 2eokA12 PHE 20 HD2 -0.04 -0.04 -0.17 -0.04 7.28 6.99 2eokA12 PHE 20 HE2 -0.47 -0.03 -0.09 -0.04 7.38 6.75 2eokA12 PHE 20 HZ -0.31 -0.02 -0.07 -0.04 7.32 6.88 2eokA12 THR 21 H 0.26 0.14 0.15 -0.55 8.28 8.29 2eokA12 THR 21 HA 0.14 0.13 0.59 -0.75 4.39 4.50 2eokA12 THR 21 HB 0.31 -0.07 0.12 -0.04 4.32 4.64 2eokA12 THR 21 HG23 -0.25 0.00 0.00 -0.04 1.22 0.93 2eokA12 PHE 22 H 0.41 0.02 0.03 -0.55 8.34 8.25 2eokA12 PHE 22 HA -0.08 0.25 0.83 -0.75 4.62 4.87 2eokA12 PHE 22 HB2 -0.09 -0.05 0.04 -0.04 3.15 3.01 2eokA12 PHE 22 HB3 -0.11 -0.08 0.09 -0.04 3.06 2.93 2eokA12 PHE 22 HD2 0.01 -0.07 0.04 -0.04 7.28 7.21 2eokA12 PHE 22 HE2 0.02 0.04 -0.01 -0.04 7.38 7.40 2eokA12 PHE 22 HZ 0.02 0.05 -0.01 -0.04 7.32 7.33 2eokA12 LYS 23 H -0.25 0.19 0.16 -0.55 8.42 7.97 2eokA12 LYS 23 HA -1.20 0.17 0.50 -0.75 4.32 3.03 2eokA12 LYS 23 HB2 -0.06 0.10 0.12 -0.04 1.87 1.99 2eokA12 LYS 23 HB3 -0.08 -0.06 0.18 -0.04 1.79 1.80 2eokA12 LYS 23 HG2 -0.04 -0.02 -0.20 -0.04 1.46 1.16 2eokA12 LYS 23 HG3 0.08 0.02 0.02 -0.04 1.46 1.54 2eokA12 LYS 23 HD2 0.17 0.03 0.02 -0.04 1.69 1.87 2eokA12 LYS 23 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2eokA12 LYS 23 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 2eokA12 LYS 23 HE3 0.17 0.02 -0.01 -0.04 2.99 3.13 2eokA12 SER 24 H -0.08 0.14 0.06 -0.55 8.46 8.03 2eokA12 SER 24 HA -0.08 0.09 0.32 -0.75 4.49 4.07 2eokA12 SER 24 HB2 -0.04 0.03 0.12 -0.04 3.95 4.03 2eokA12 SER 24 HB3 -0.07 -0.01 0.01 -0.04 3.93 3.82 2eokA12 GLN 25 H -0.12 -0.01 -0.59 -0.55 8.47 7.21 2eokA12 GLN 25 HA -0.20 0.08 0.29 -0.75 4.36 3.78 2eokA12 GLN 25 HB2 -0.05 0.04 -0.03 -0.04 2.15 2.08 2eokA12 GLN 25 HB3 -0.26 0.08 -0.08 -0.04 2.02 1.71 2eokA12 GLN 25 HG2 -0.12 -0.04 -0.01 -0.04 2.40 2.18 2eokA12 GLN 25 HG3 0.05 -0.04 0.03 -0.04 2.39 2.38 2eokA12 GLN 25 HE21 0.10 0.05 -0.00 -0.04 6.97 7.08 2eokA12 GLN 25 HE22 0.19 -0.03 0.02 -0.04 7.69 7.83 2eokA12 LEU 26 H -0.35 0.32 -0.24 -0.55 8.37 7.56 2eokA12 LEU 26 HA -0.83 0.04 0.40 -0.75 4.35 3.20 2eokA12 LEU 26 HB2 -0.00 0.02 0.03 -0.04 1.64 1.65 2eokA12 LEU 26 HB3 -0.12 0.12 0.19 -0.04 1.64 1.79 2eokA12 LEU 26 HG 0.06 0.00 -0.31 -0.04 1.64 1.34 2eokA12 LEU 26 HD13 0.25 -0.01 -0.08 -0.04 0.93 1.04 2eokA12 LEU 26 HD23 0.20 0.01 -0.09 -0.04 0.89 0.96 2eokA12 ILE 27 H -0.12 0.46 -0.02 -0.55 8.25 8.02 2eokA12 ILE 27 HA -0.01 0.00 0.32 -0.75 4.18 3.73 2eokA12 ILE 27 HB -0.07 0.07 0.10 -0.04 1.89 1.96 2eokA12 ILE 27 HG12 -0.00 0.01 0.01 -0.04 1.49 1.47 2eokA12 ILE 27 HG13 -0.04 0.05 -0.01 -0.04 1.21 1.16 2eokA12 ILE 27 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.75 2eokA12 ILE 27 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 2eokA12 VAL 28 H -0.12 0.53 -0.31 -0.55 8.24 7.79 2eokA12 VAL 28 HA -0.06 0.03 0.43 -0.75 4.13 3.77 2eokA12 VAL 28 HB -0.12 0.11 0.08 -0.04 2.12 2.15 2eokA12 VAL 28 HG13 -0.06 -0.02 -0.02 -0.04 0.97 0.83 2eokA12 VAL 28 HG23 -0.07 0.05 0.01 -0.04 0.95 0.89 2eokA12 HIS 29 H -0.14 0.40 -0.14 -0.55 8.41 7.99 2eokA12 HIS 29 HA -0.10 0.01 0.47 -0.75 4.63 4.26 2eokA12 HIS 29 HB2 -0.35 -0.00 0.12 -0.04 3.26 2.99 2eokA12 HIS 29 HB3 -0.48 0.09 0.33 -0.04 3.20 3.10 2eokA12 HIS 29 HD2 0.17 -0.03 -0.04 -0.04 6.97 7.02 2eokA12 HIS 29 HE1 0.17 0.02 -0.04 -0.04 7.75 7.86 2eokA12 GLN 30 H 0.10 0.69 0.04 -0.55 8.47 8.75 2eokA12 GLN 30 HA 0.15 -0.11 0.34 -0.75 4.36 3.99 2eokA12 GLN 30 HB2 0.04 0.24 0.06 -0.04 2.15 2.45 2eokA12 GLN 30 HB3 0.09 -0.04 0.07 -0.04 2.02 2.09 2eokA12 GLN 30 HG2 0.25 -0.15 0.08 -0.04 2.40 2.54 2eokA12 GLN 30 HG3 0.13 0.10 -0.12 -0.04 2.39 2.46 2eokA12 GLN 30 HE21 0.10 -0.04 -0.11 -0.04 6.97 6.87 2eokA12 GLN 30 HE22 0.07 0.03 -0.02 -0.04 7.69 7.73 2eokA12 GLY 31 H -0.08 0.25 -1.08 -0.55 8.43 6.98 2eokA12 GLY 31 HA2 -0.03 -0.04 0.40 -0.51 4.01 3.83 2eokA12 GLY 31 HA3 -0.07 0.11 0.30 -0.51 4.01 3.84 2eokA12 ILE 32 H -0.24 0.59 0.09 -0.55 8.25 8.14 2eokA12 ILE 32 HA -0.16 -0.01 0.31 -0.75 4.18 3.57 2eokA12 ILE 32 HB -0.25 -0.04 0.08 -0.04 1.89 1.63 2eokA12 ILE 32 HG12 -1.00 0.17 -0.07 -0.04 1.49 0.55 2eokA12 ILE 32 HG13 -1.20 0.04 -0.39 -0.04 1.21 -0.38 2eokA12 ILE 32 HG23 -0.21 -0.03 0.14 -0.04 0.93 0.78 2eokA12 ILE 32 HD13 -0.42 -0.05 -0.06 -0.04 0.88 0.32 2eokA12 HIS 33 H -0.25 0.21 -0.89 -0.55 8.41 6.93 2eokA12 HIS 33 HA -0.04 0.08 0.66 -0.75 4.63 4.58 2eokA12 HIS 33 HB2 -0.04 0.08 0.24 -0.04 3.26 3.50 2eokA12 HIS 33 HB3 -0.02 -0.07 0.06 -0.04 3.20 3.13 2eokA12 HIS 33 HD2 -0.09 0.03 0.10 -0.04 6.97 6.96 2eokA12 HIS 33 HE1 0.05 0.03 -0.08 -0.04 7.75 7.70 2eokA12 THR 34 H 0.08 0.22 0.19 -0.55 8.28 8.23 2eokA12 THR 34 HA 0.03 -0.05 0.36 -0.75 4.39 3.96 2eokA12 THR 34 HB 0.00 -0.08 0.23 -0.04 4.32 4.43 2eokA12 THR 34 HG23 -0.01 -0.04 0.11 -0.04 1.22 1.25 2eokA12 GLY 35 H 0.05 -0.11 -0.46 -0.55 8.43 7.37 2eokA12 GLY 35 HA2 0.02 0.17 0.64 -0.51 4.01 4.33 2eokA12 GLY 35 HA3 0.03 -0.06 0.31 -0.51 4.01 3.78 2eokA12 VAL 36 H 0.01 0.06 0.12 -0.55 8.24 7.89 2eokA12 VAL 36 HA 0.01 0.02 0.38 -0.75 4.13 3.78 2eokA12 VAL 36 HB 0.00 -0.02 0.05 -0.04 2.12 2.12 2eokA12 VAL 36 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 2eokA12 VAL 36 HG23 0.01 0.00 0.09 -0.04 0.95 1.00 2eokA12 SER 37 H 0.00 0.11 0.19 -0.55 8.46 8.22 2eokA12 SER 37 HA 0.00 0.19 0.91 -0.75 4.49 4.84 2eokA12 SER 37 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 2eokA12 SER 37 HB3 0.01 0.10 -0.02 -0.04 3.93 3.98 2eokA12 GLY 38 H 0.00 0.14 0.10 -0.55 8.43 8.12 2eokA12 GLY 38 HA2 0.00 0.23 0.80 -0.51 4.01 4.53 2eokA12 GLY 38 HA3 0.00 0.07 0.25 -0.51 4.01 3.82 2eokA12 PRO 39 HA 0.00 0.03 0.44 -0.51 4.44 4.41 2eokA12 PRO 39 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 2eokA12 PRO 39 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2eokA12 PRO 39 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 2eokA12 PRO 39 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2eokA12 PRO 39 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2eokA12 PRO 39 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 2eokA12 SER 40 H 0.00 0.19 0.22 -0.55 8.46 8.33 2eokA12 SER 40 HA 0.00 -0.02 0.34 -0.75 4.49 4.06 2eokA12 SER 40 HB2 0.00 -0.04 -0.08 -0.04 3.95 3.80 2eokA12 SER 40 HB3 0.00 0.15 0.10 -0.04 3.93 4.14 2eokA12 SER 41 H 0.00 0.20 -0.55 -0.55 8.46 7.57 2eokA12 SER 41 HA 0.00 0.25 0.80 -0.75 4.49 4.79 2eokA12 SER 41 HB2 0.00 0.13 -0.22 -0.04 3.95 3.82 2eokA12 SER 41 HB3 0.00 -0.10 -0.06 -0.04 3.93 3.73 2eokA12 GLY 42 H 0.01 0.12 -0.40 -0.55 8.43 7.61 2eokA12 GLY 42 HA2 0.01 0.04 0.13 -0.51 4.01 3.68 2eokA12 GLY 42 HA3 0.01 0.12 0.15 -0.51 4.01 3.78