============================================================================= 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. TYR 11 0.840 -4.877 -5.280 0.918 -99.200 -91.000 PHE 20 1.000 -2.648 0.280 -5.733 -99.200 -91.000 HIS 29 0.900 0.232 4.281 -5.871 -99.200 -91.000 HIS 33 0.900 1.588 9.027 -3.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eolA12 GLY 1 HA2 -0.00 0.00 0.13 -0.51 4.01 3.63 2eolA12 GLY 1 HA3 -0.00 0.02 0.18 -0.51 4.01 3.70 2eolA12 SER 2 H -0.01 0.15 0.08 -0.55 8.46 8.14 2eolA12 SER 2 HA -0.01 -0.03 0.30 -0.75 4.49 4.00 2eolA12 SER 2 HB2 -0.00 0.12 -0.33 -0.04 3.95 3.69 2eolA12 SER 2 HB3 -0.00 0.03 0.22 -0.04 3.93 4.14 2eolA12 SER 3 H -0.01 -0.02 -0.21 -0.55 8.46 7.67 2eolA12 SER 3 HA -0.01 0.27 0.78 -0.75 4.49 4.77 2eolA12 SER 3 HB2 -0.01 0.10 -0.10 -0.04 3.95 3.91 2eolA12 SER 3 HB3 -0.01 -0.08 0.00 -0.04 3.93 3.80 2eolA12 GLY 4 H -0.01 -0.03 0.04 -0.55 8.43 7.88 2eolA12 GLY 4 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 2eolA12 GLY 4 HA3 -0.02 0.05 0.28 -0.51 4.01 3.81 2eolA12 SER 5 H -0.02 0.06 -0.12 -0.55 8.46 7.83 2eolA12 SER 5 HA -0.02 0.26 0.90 -0.75 4.49 4.87 2eolA12 SER 5 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.91 2eolA12 SER 5 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.83 2eolA12 SER 6 H -0.02 0.38 -0.01 -0.55 8.46 8.26 2eolA12 SER 6 HA -0.01 0.05 0.70 -0.75 4.49 4.47 2eolA12 SER 6 HB2 -0.01 -0.02 -0.00 -0.04 3.95 3.87 2eolA12 SER 6 HB3 -0.02 0.02 -0.25 -0.04 3.93 3.64 2eolA12 GLY 7 H -0.01 0.09 0.03 -0.55 8.43 8.00 2eolA12 GLY 7 HA2 -0.00 -0.06 0.41 -0.51 4.01 3.85 2eolA12 GLY 7 HA3 -0.00 0.11 0.42 -0.51 4.01 4.02 2eolA12 GLU 8 H 0.00 0.06 0.11 -0.55 8.60 8.23 2eolA12 GLU 8 HA -0.00 0.08 0.41 -0.75 4.29 4.02 2eolA12 GLU 8 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 2eolA12 GLU 8 HB3 -0.00 0.04 -0.06 -0.04 1.99 1.93 2eolA12 GLU 8 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.23 2eolA12 GLU 8 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 2eolA12 LYS 9 H 0.00 0.19 0.07 -0.55 8.42 8.13 2eolA12 LYS 9 HA 0.08 0.18 0.84 -0.75 4.32 4.67 2eolA12 LYS 9 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2eolA12 LYS 9 HB3 0.09 -0.07 -0.22 -0.04 1.79 1.55 2eolA12 LYS 9 HG2 0.03 -0.10 -0.28 -0.04 1.46 1.06 2eolA12 LYS 9 HG3 -0.01 0.30 -0.37 -0.04 1.46 1.35 2eolA12 LYS 9 HD2 -0.09 0.04 -0.12 -0.04 1.69 1.49 2eolA12 LYS 9 HD3 -0.11 -0.13 -0.65 -0.04 1.68 0.75 2eolA12 LYS 9 HE2 -0.05 -0.14 -0.04 -0.04 2.99 2.71 2eolA12 LYS 9 HE3 -0.06 0.29 0.03 -0.04 2.99 3.21 2eolA12 PRO 10 HA -0.12 0.08 0.38 -0.51 4.44 4.26 2eolA12 PRO 10 HB2 -0.54 0.01 0.03 -0.04 2.28 1.73 2eolA12 PRO 10 HB3 -0.17 -0.00 0.08 -0.04 2.02 1.88 2eolA12 PRO 10 HG2 -0.48 0.05 -0.02 -0.04 2.03 1.55 2eolA12 PRO 10 HG3 -0.08 0.01 0.05 -0.04 2.03 1.97 2eolA12 PRO 10 HD2 0.14 0.18 0.26 -0.04 3.68 4.22 2eolA12 PRO 10 HD3 0.01 0.10 -0.08 -0.04 3.65 3.63 2eolA12 TYR 11 H 0.13 0.14 -0.52 -0.55 8.29 7.48 2eolA12 TYR 11 HA 0.06 0.16 0.93 -0.75 4.56 4.96 2eolA12 TYR 11 HB2 0.14 0.25 0.12 -0.04 3.06 3.52 2eolA12 TYR 11 HB3 0.08 -0.09 0.00 -0.04 2.98 2.93 2eolA12 TYR 11 HD2 0.05 0.13 -0.13 -0.04 7.15 7.15 2eolA12 TYR 11 HE2 0.02 0.07 -0.05 -0.04 6.85 6.85 2eolA12 GLU 12 H 0.16 0.23 0.14 -0.55 8.60 8.58 2eolA12 GLU 12 HA 0.22 0.16 0.95 -0.75 4.29 4.88 2eolA12 GLU 12 HB2 0.07 -0.07 -0.05 -0.04 2.09 2.00 2eolA12 GLU 12 HB3 0.08 0.06 -0.12 -0.04 1.99 1.97 2eolA12 GLU 12 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 2eolA12 GLU 12 HG3 0.05 0.04 0.13 -0.04 2.34 2.53 2eolA12 CYS 13 H 0.26 0.50 0.03 -0.55 8.50 8.74 2eolA12 CYS 13 HA 0.17 0.07 0.53 -0.75 4.58 4.60 2eolA12 CYS 13 HB2 0.49 0.11 0.08 -0.04 2.97 3.61 2eolA12 CYS 13 HB3 0.31 -0.41 0.25 -0.04 2.97 3.09 2eolA12 THR 14 H 0.07 0.17 0.22 -0.55 8.28 8.19 2eolA12 THR 14 HA 0.03 0.21 0.49 -0.75 4.39 4.37 2eolA12 THR 14 HB 0.00 0.05 0.10 -0.04 4.32 4.43 2eolA12 THR 14 HG23 0.03 0.03 0.02 -0.04 1.22 1.27 2eolA12 ASP 15 H -0.02 -0.12 -0.21 -0.55 8.40 7.51 2eolA12 ASP 15 HA -0.18 0.19 0.55 -0.75 4.63 4.43 2eolA12 ASP 15 HB2 -0.43 -0.15 0.12 -0.04 2.71 2.20 2eolA12 ASP 15 HB3 -1.56 0.10 -0.04 -0.04 2.70 1.15 2eolA12 CYS 16 H 0.05 -0.19 -0.09 -0.55 8.50 7.72 2eolA12 CYS 16 HA 0.04 0.30 0.89 -0.75 4.58 5.05 2eolA12 CYS 16 HB2 0.17 0.07 -0.03 -0.04 2.97 3.15 2eolA12 CYS 16 HB3 0.36 0.05 -0.05 -0.04 2.97 3.29 2eolA12 GLY 17 H 0.15 -0.28 0.15 -0.55 8.43 7.90 2eolA12 GLY 17 HA2 0.06 0.23 0.33 -0.51 4.01 4.13 2eolA12 GLY 17 HA3 0.05 0.22 0.93 -0.51 4.01 4.69 2eolA12 LYS 18 H 0.17 -0.25 0.21 -0.55 8.42 7.99 2eolA12 LYS 18 HA -0.06 0.20 0.50 -0.75 4.32 4.21 2eolA12 LYS 18 HB2 0.12 -0.15 0.14 -0.04 1.87 1.95 2eolA12 LYS 18 HB3 -0.35 0.09 0.12 -0.04 1.79 1.60 2eolA12 LYS 18 HG2 -0.12 0.09 0.06 -0.04 1.46 1.44 2eolA12 LYS 18 HG3 0.05 -0.03 0.00 -0.04 1.46 1.44 2eolA12 LYS 18 HD2 -0.23 -0.03 0.00 -0.04 1.69 1.40 2eolA12 LYS 18 HD3 -0.37 0.02 0.03 -0.04 1.68 1.32 2eolA12 LYS 18 HE2 -0.14 0.02 0.02 -0.04 2.99 2.86 2eolA12 LYS 18 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 2eolA12 ALA 19 H -0.43 0.20 0.24 -0.55 8.40 7.87 2eolA12 ALA 19 HA 0.07 0.28 1.10 -0.75 4.34 5.03 2eolA12 ALA 19 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 2eolA12 PHE 20 H 0.22 0.87 0.25 -0.55 8.34 9.13 2eolA12 PHE 20 HA 0.02 0.09 0.73 -0.75 4.62 4.70 2eolA12 PHE 20 HB2 0.04 0.05 -0.03 -0.04 3.15 3.17 2eolA12 PHE 20 HB3 -0.01 -0.17 -0.05 -0.04 3.06 2.79 2eolA12 PHE 20 HD2 0.00 -0.03 -0.32 -0.04 7.28 6.88 2eolA12 PHE 20 HE2 -0.12 -0.07 -0.11 -0.04 7.38 7.04 2eolA12 PHE 20 HZ -0.93 -0.02 -0.02 -0.04 7.32 6.31 2eolA12 GLY 21 H 0.10 0.19 0.13 -0.55 8.43 8.31 2eolA12 GLY 21 HA2 0.16 0.12 0.57 -0.51 4.01 4.35 2eolA12 GLY 21 HA3 0.10 0.05 0.38 -0.51 4.01 4.03 2eolA12 LEU 22 H 0.13 -0.03 -0.31 -0.55 8.37 7.61 2eolA12 LEU 22 HA -0.03 0.29 0.87 -0.75 4.35 4.73 2eolA12 LEU 22 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 2eolA12 LEU 22 HB3 -0.09 -0.29 0.10 -0.04 1.64 1.32 2eolA12 LEU 22 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 2eolA12 LEU 22 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2eolA12 LEU 22 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 2eolA12 LYS 23 H -0.36 0.18 0.18 -0.55 8.42 7.87 2eolA12 LYS 23 HA -1.08 0.24 0.67 -0.75 4.32 3.40 2eolA12 LYS 23 HB2 -0.79 0.10 0.06 -0.04 1.87 1.21 2eolA12 LYS 23 HB3 -0.28 -0.01 0.12 -0.04 1.79 1.58 2eolA12 LYS 23 HG2 -0.08 0.04 -0.02 -0.04 1.46 1.35 2eolA12 LYS 23 HG3 -0.18 -0.06 -0.11 -0.04 1.46 1.07 2eolA12 LYS 23 HD2 -0.13 -0.00 0.06 -0.04 1.69 1.58 2eolA12 LYS 23 HD3 0.20 0.05 0.01 -0.04 1.68 1.90 2eolA12 LYS 23 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 2eolA12 LYS 23 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.89 2eolA12 SER 24 H -0.19 0.06 0.07 -0.55 8.46 7.86 2eolA12 SER 24 HA -0.12 0.18 0.59 -0.75 4.49 4.38 2eolA12 SER 24 HB2 -0.07 0.07 0.08 -0.04 3.95 3.98 2eolA12 SER 24 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.88 2eolA12 GLN 25 H -0.12 -0.00 -0.28 -0.55 8.47 7.51 2eolA12 GLN 25 HA -0.07 0.15 0.35 -0.75 4.36 4.04 2eolA12 GLN 25 HB2 0.05 -0.07 -0.02 -0.04 2.15 2.06 2eolA12 GLN 25 HB3 0.22 0.10 -0.04 -0.04 2.02 2.26 2eolA12 GLN 25 HG2 0.02 0.07 0.00 -0.04 2.40 2.45 2eolA12 GLN 25 HG3 0.02 -0.07 0.01 -0.04 2.39 2.31 2eolA12 GLN 25 HE21 0.05 -0.05 0.01 -0.04 6.97 6.94 2eolA12 GLN 25 HE22 0.06 0.07 0.02 -0.04 7.69 7.79 2eolA12 LEU 26 H -0.29 0.11 -0.63 -0.55 8.37 7.01 2eolA12 LEU 26 HA -1.56 0.13 0.46 -0.75 4.35 2.62 2eolA12 LEU 26 HB2 -0.19 0.07 -0.12 -0.04 1.64 1.36 2eolA12 LEU 26 HB3 -0.20 0.11 0.02 -0.04 1.64 1.53 2eolA12 LEU 26 HG -0.07 0.01 -0.39 -0.04 1.64 1.15 2eolA12 LEU 26 HD13 -0.03 -0.03 -0.21 -0.04 0.93 0.62 2eolA12 LEU 26 HD23 0.15 0.02 -0.21 -0.04 0.89 0.80 2eolA12 ILE 27 H -0.19 0.33 -0.12 -0.55 8.25 7.72 2eolA12 ILE 27 HA -0.08 0.04 0.35 -0.75 4.18 3.73 2eolA12 ILE 27 HB -0.09 0.03 0.14 -0.04 1.89 1.92 2eolA12 ILE 27 HG12 -0.05 -0.02 0.06 -0.04 1.49 1.44 2eolA12 ILE 27 HG13 -0.11 0.15 0.20 -0.04 1.21 1.41 2eolA12 ILE 27 HG23 -0.05 0.00 -0.05 -0.04 0.93 0.80 2eolA12 ILE 27 HD13 -0.07 -0.04 -0.01 -0.04 0.88 0.71 2eolA12 ILE 28 H -0.13 0.41 -0.33 -0.55 8.25 7.65 2eolA12 ILE 28 HA -0.06 0.07 0.37 -0.75 4.18 3.80 2eolA12 ILE 28 HB -0.07 0.06 0.01 -0.04 1.89 1.85 2eolA12 ILE 28 HG12 -0.04 -0.01 0.01 -0.04 1.49 1.41 2eolA12 ILE 28 HG13 -0.07 -0.01 0.06 -0.04 1.21 1.14 2eolA12 ILE 28 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2eolA12 ILE 28 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.71 2eolA12 HIS 29 H -0.15 0.20 -0.57 -0.55 8.41 7.36 2eolA12 HIS 29 HA -0.07 0.08 0.50 -0.75 4.63 4.38 2eolA12 HIS 29 HB2 -0.16 0.04 0.12 -0.04 3.26 3.23 2eolA12 HIS 29 HB3 -0.54 0.14 0.25 -0.04 3.20 3.02 2eolA12 HIS 29 HD2 0.13 -0.06 -0.04 -0.04 6.97 6.95 2eolA12 HIS 29 HE1 0.04 0.05 -0.04 -0.04 7.75 7.75 2eolA12 GLN 30 H -0.08 0.61 0.03 -0.55 8.47 8.49 2eolA12 GLN 30 HA -0.05 -0.07 0.34 -0.75 4.36 3.83 2eolA12 GLN 30 HB2 -0.04 0.20 0.10 -0.04 2.15 2.37 2eolA12 GLN 30 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 2eolA12 GLN 30 HG2 0.08 -0.14 0.08 -0.04 2.40 2.39 2eolA12 GLN 30 HG3 0.06 0.07 0.04 -0.04 2.39 2.51 2eolA12 GLN 30 HE21 0.07 -0.15 0.03 -0.04 6.97 6.88 2eolA12 GLN 30 HE22 0.04 0.07 -0.00 -0.04 7.69 7.75 2eolA12 ARG 31 H -0.11 0.18 -1.13 -0.55 8.46 6.85 2eolA12 ARG 31 HA -0.05 0.01 0.36 -0.75 4.34 3.90 2eolA12 ARG 31 HB2 -0.07 0.20 0.10 -0.04 1.90 2.09 2eolA12 ARG 31 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.70 2eolA12 ARG 31 HG2 -0.04 -0.06 0.02 -0.04 1.67 1.54 2eolA12 ARG 31 HG3 -0.06 0.04 0.14 -0.04 1.67 1.75 2eolA12 ARG 31 HD2 -0.04 -0.03 0.06 -0.04 3.22 3.18 2eolA12 ARG 31 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2eolA12 THR 32 H -0.20 0.62 -0.08 -0.55 8.28 8.06 2eolA12 THR 32 HA -0.10 0.01 0.30 -0.75 4.39 3.85 2eolA12 THR 32 HB -0.17 -0.04 0.01 -0.04 4.32 4.08 2eolA12 THR 32 HG23 -0.09 0.03 0.10 -0.04 1.22 1.22 2eolA12 HIS 33 H -0.24 0.15 -0.40 -0.55 8.41 7.37 2eolA12 HIS 33 HA -0.05 0.08 0.43 -0.75 4.63 4.33 2eolA12 HIS 33 HB2 -0.09 0.15 0.19 -0.04 3.26 3.48 2eolA12 HIS 33 HB3 -0.04 -0.01 0.01 -0.04 3.20 3.11 2eolA12 HIS 33 HD2 -0.20 -0.07 0.02 -0.04 6.97 6.67 2eolA12 HIS 33 HE1 0.05 0.05 -0.12 -0.04 7.75 7.68 2eolA12 THR 34 H 0.03 0.36 -0.03 -0.55 8.28 8.09 2eolA12 THR 34 HA 0.02 -0.01 0.47 -0.75 4.39 4.11 2eolA12 THR 34 HB -0.00 -0.05 0.10 -0.04 4.32 4.33 2eolA12 THR 34 HG23 0.01 -0.03 0.04 -0.04 1.22 1.19 2eolA12 GLY 35 H 0.01 0.49 0.46 -0.55 8.43 8.85 2eolA12 GLY 35 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.79 2eolA12 GLY 35 HA3 -0.01 0.08 0.43 -0.51 4.01 4.01 2eolA12 GLU 36 H -0.00 0.13 0.08 -0.55 8.60 8.26 2eolA12 GLU 36 HA 0.00 0.26 0.88 -0.75 4.29 4.68 2eolA12 GLU 36 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 2eolA12 GLU 36 HB3 -0.00 -0.02 0.17 -0.04 1.99 2.10 2eolA12 GLU 36 HG2 0.00 0.04 0.12 -0.04 2.34 2.46 2eolA12 GLU 36 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 2eolA12 SER 37 H -0.00 0.27 -0.37 -0.55 8.46 7.82 2eolA12 SER 37 HA -0.00 0.11 0.91 -0.75 4.49 4.75 2eolA12 SER 37 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.86 2eolA12 SER 37 HB3 -0.02 -0.06 -0.01 -0.04 3.93 3.80 2eolA12 GLY 38 H 0.00 0.16 0.17 -0.55 8.43 8.22 2eolA12 GLY 38 HA2 0.01 -0.04 0.27 -0.51 4.01 3.73 2eolA12 GLY 38 HA3 0.01 0.25 0.81 -0.51 4.01 4.57 2eolA12 PRO 39 HA 0.01 0.01 0.45 -0.51 4.44 4.40 2eolA12 PRO 39 HB2 0.01 0.08 -0.10 -0.04 2.28 2.23 2eolA12 PRO 39 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2eolA12 PRO 39 HG2 0.02 0.05 -0.00 -0.04 2.03 2.05 2eolA12 PRO 39 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2eolA12 PRO 39 HD2 0.02 0.18 0.20 -0.04 3.68 4.04 2eolA12 PRO 39 HD3 0.02 0.09 0.16 -0.04 3.65 3.87 2eolA12 SER 40 H 0.01 0.07 0.14 -0.55 8.46 8.13 2eolA12 SER 40 HA 0.00 0.07 0.37 -0.75 4.49 4.18 2eolA12 SER 40 HB2 0.00 -0.00 0.16 -0.04 3.95 4.07 2eolA12 SER 40 HB3 0.00 -0.03 0.21 -0.04 3.93 4.07 2eolA12 SER 41 H 0.01 0.32 0.33 -0.55 8.46 8.57 2eolA12 SER 41 HA 0.01 0.05 0.60 -0.75 4.49 4.39 2eolA12 SER 41 HB2 0.01 0.10 -0.07 -0.04 3.95 3.95 2eolA12 SER 41 HB3 0.01 -0.11 0.04 -0.04 3.93 3.82 2eolA12 GLY 42 H 0.01 0.11 0.05 -0.55 8.43 8.05 2eolA12 GLY 42 HA2 0.01 0.14 0.23 -0.51 4.01 3.87 2eolA12 GLY 42 HA3 0.00 0.10 0.24 -0.51 4.01 3.84