============================================================================= 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 4.220 6.697 -8.566 -99.200 -91.000 PHE 20 1.000 1.753 0.468 -3.004 -99.200 -91.000 TYR 25 0.840 8.631 1.815 -0.926 -99.200 -91.000 HIS 29 0.900 0.255 -4.691 -3.452 -99.200 -91.000 HIS 33 0.900 -3.528 -6.774 -6.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eogA11 GLY 1 HA2 -0.00 -0.01 0.17 -0.51 4.01 3.66 2eogA11 GLY 1 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.62 2eogA11 SER 2 H -0.01 0.15 0.01 -0.55 8.46 8.07 2eogA11 SER 2 HA -0.01 0.17 0.88 -0.75 4.49 4.78 2eogA11 SER 2 HB2 -0.01 0.02 0.04 -0.04 3.95 3.95 2eogA11 SER 2 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.87 2eogA11 SER 3 H -0.01 0.22 -0.01 -0.55 8.46 8.11 2eogA11 SER 3 HA -0.01 0.21 0.90 -0.75 4.49 4.84 2eogA11 SER 3 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.89 2eogA11 SER 3 HB3 -0.01 0.03 -0.07 -0.04 3.93 3.84 2eogA11 GLY 4 H -0.01 0.17 0.19 -0.55 8.43 8.24 2eogA11 GLY 4 HA2 -0.01 0.17 0.61 -0.51 4.01 4.27 2eogA11 GLY 4 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 2eogA11 SER 5 H -0.01 0.21 0.05 -0.55 8.46 8.16 2eogA11 SER 5 HA -0.01 0.09 0.61 -0.75 4.49 4.43 2eogA11 SER 5 HB2 -0.01 0.10 -0.27 -0.04 3.95 3.73 2eogA11 SER 5 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 2eogA11 SER 6 H -0.01 0.17 0.06 -0.55 8.46 8.13 2eogA11 SER 6 HA -0.01 0.01 0.38 -0.75 4.49 4.11 2eogA11 SER 6 HB2 -0.01 0.07 0.11 -0.04 3.95 4.08 2eogA11 SER 6 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 2eogA11 GLY 7 H -0.02 0.18 0.41 -0.55 8.43 8.45 2eogA11 GLY 7 HA2 -0.01 0.17 0.61 -0.51 4.01 4.27 2eogA11 GLY 7 HA3 -0.02 -0.03 0.39 -0.51 4.01 3.84 2eogA11 VAL 8 H -0.01 0.15 0.04 -0.55 8.24 7.86 2eogA11 VAL 8 HA -0.02 0.25 0.86 -0.75 4.13 4.46 2eogA11 VAL 8 HB 0.01 0.02 0.21 -0.04 2.12 2.32 2eogA11 VAL 8 HG13 -0.00 0.04 -0.19 -0.04 0.97 0.77 2eogA11 VAL 8 HG23 0.01 -0.00 0.05 -0.04 0.95 0.96 2eogA11 LYS 9 H -0.03 0.17 -0.32 -0.55 8.42 7.68 2eogA11 LYS 9 HA 0.02 0.26 0.81 -0.75 4.32 4.65 2eogA11 LYS 9 HB2 0.01 -0.02 -0.05 -0.04 1.87 1.77 2eogA11 LYS 9 HB3 -0.00 0.01 -0.16 -0.04 1.79 1.59 2eogA11 LYS 9 HG2 -0.02 0.05 0.04 -0.04 1.46 1.48 2eogA11 LYS 9 HG3 -0.03 0.06 -0.03 -0.04 1.46 1.42 2eogA11 LYS 9 HD2 -0.02 0.05 -0.08 -0.04 1.69 1.60 2eogA11 LYS 9 HD3 -0.02 -0.26 -0.04 -0.04 1.68 1.32 2eogA11 LYS 9 HE2 -0.03 0.07 -0.00 -0.04 2.99 2.99 2eogA11 LYS 9 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 2eogA11 PRO 10 HA -0.17 0.10 0.37 -0.51 4.44 4.23 2eogA11 PRO 10 HB2 -0.64 0.01 0.01 -0.04 2.28 1.62 2eogA11 PRO 10 HB3 -0.26 0.03 0.06 -0.04 2.02 1.82 2eogA11 PRO 10 HG2 -1.39 0.02 -0.01 -0.04 2.03 0.61 2eogA11 PRO 10 HG3 -0.32 0.04 0.02 -0.04 2.03 1.74 2eogA11 PRO 10 HD2 -0.09 0.28 0.07 -0.04 3.68 3.90 2eogA11 PRO 10 HD3 -0.12 0.07 -0.29 -0.04 3.65 3.27 2eogA11 TYR 11 H -0.09 0.13 -0.56 -0.55 8.29 7.22 2eogA11 TYR 11 HA 0.08 0.19 0.89 -0.75 4.56 4.97 2eogA11 TYR 11 HB2 0.19 0.13 0.09 -0.04 3.06 3.44 2eogA11 TYR 11 HB3 0.10 -0.04 0.01 -0.04 2.98 3.02 2eogA11 TYR 11 HD2 0.08 0.23 -0.23 -0.04 7.15 7.19 2eogA11 TYR 11 HE2 0.04 0.10 0.05 -0.04 6.85 6.99 2eogA11 GLY 12 H 0.14 0.28 -0.05 -0.55 8.43 8.25 2eogA11 GLY 12 HA2 0.19 0.17 1.16 -0.51 4.01 5.01 2eogA11 GLY 12 HA3 0.08 0.06 0.26 -0.51 4.01 3.90 2eogA11 CYS 13 H 0.36 0.37 0.19 -0.55 8.50 8.87 2eogA11 CYS 13 HA 0.17 0.01 0.42 -0.75 4.58 4.43 2eogA11 CYS 13 HB2 0.47 0.08 0.10 -0.04 2.97 3.59 2eogA11 CYS 13 HB3 0.28 -0.23 0.19 -0.04 2.97 3.17 2eogA11 SER 14 H 0.05 0.06 0.23 -0.55 8.46 8.26 2eogA11 SER 14 HA 0.02 0.26 0.72 -0.75 4.49 4.74 2eogA11 SER 14 HB2 0.01 -0.07 0.13 -0.04 3.95 3.99 2eogA11 SER 14 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 2eogA11 GLU 15 H -0.09 -0.07 0.08 -0.55 8.60 7.98 2eogA11 GLU 15 HA -0.17 0.12 0.36 -0.75 4.29 3.85 2eogA11 GLU 15 HB2 -1.12 -0.16 0.13 -0.04 2.09 0.89 2eogA11 GLU 15 HB3 -1.16 0.12 -0.01 -0.04 1.99 0.90 2eogA11 GLU 15 HG2 -0.20 -0.08 0.09 -0.04 2.34 2.11 2eogA11 GLU 15 HG3 -0.38 -0.01 0.05 -0.04 2.34 1.97 2eogA11 CYS 16 H 0.03 -0.14 -0.19 -0.55 8.50 7.65 2eogA11 CYS 16 HA 0.09 0.26 0.79 -0.75 4.58 4.97 2eogA11 CYS 16 HB2 0.16 0.07 -0.06 -0.04 2.97 3.10 2eogA11 CYS 16 HB3 0.42 0.02 -0.04 -0.04 2.97 3.33 2eogA11 GLY 17 H 0.10 -0.25 -0.16 -0.55 8.43 7.58 2eogA11 GLY 17 HA2 0.03 0.28 0.27 -0.51 4.01 4.08 2eogA11 GLY 17 HA3 0.02 0.22 0.90 -0.51 4.01 4.64 2eogA11 LYS 18 H 0.07 -0.12 0.15 -0.55 8.42 7.96 2eogA11 LYS 18 HA -0.16 0.26 0.90 -0.75 4.32 4.56 2eogA11 LYS 18 HB2 -0.10 -0.12 0.06 -0.04 1.87 1.67 2eogA11 LYS 18 HB3 -0.62 0.08 0.06 -0.04 1.79 1.27 2eogA11 LYS 18 HG2 -0.16 0.07 -0.03 -0.04 1.46 1.30 2eogA11 LYS 18 HG3 -0.05 -0.04 -0.25 -0.04 1.46 1.08 2eogA11 LYS 18 HD2 -0.27 -0.06 -0.04 -0.04 1.69 1.28 2eogA11 LYS 18 HD3 -0.21 0.03 -0.02 -0.04 1.68 1.44 2eogA11 LYS 18 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.88 2eogA11 LYS 18 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 2eogA11 ALA 19 H -0.46 0.20 0.20 -0.55 8.40 7.80 2eogA11 ALA 19 HA -0.09 0.24 1.08 -0.75 4.34 4.82 2eogA11 ALA 19 HB3 -0.11 0.02 -0.03 -0.04 1.41 1.24 2eogA11 PHE 20 H 0.21 0.55 0.16 -0.55 8.34 8.71 2eogA11 PHE 20 HA 0.01 0.09 0.81 -0.75 4.62 4.77 2eogA11 PHE 20 HB2 0.16 0.06 0.10 -0.04 3.15 3.43 2eogA11 PHE 20 HB3 0.17 -0.09 0.05 -0.04 3.06 3.15 2eogA11 PHE 20 HD2 0.04 0.12 -0.14 -0.04 7.28 7.27 2eogA11 PHE 20 HE2 -0.05 -0.04 -0.12 -0.04 7.38 7.13 2eogA11 PHE 20 HZ -0.57 -0.02 -0.07 -0.04 7.32 6.61 2eogA11 ARG 21 H 0.11 0.18 0.12 -0.55 8.46 8.32 2eogA11 ARG 21 HA 0.15 0.20 0.48 -0.75 4.34 4.41 2eogA11 ARG 21 HB2 0.13 0.05 0.10 -0.04 1.90 2.14 2eogA11 ARG 21 HB3 0.08 0.03 0.17 -0.04 1.80 2.03 2eogA11 ARG 21 HG2 0.16 -0.06 0.14 -0.04 1.67 1.87 2eogA11 ARG 21 HG3 0.29 -0.01 -0.02 -0.04 1.67 1.88 2eogA11 ARG 21 HD2 0.19 -0.00 0.03 -0.04 3.22 3.40 2eogA11 ARG 21 HD3 0.12 0.03 0.02 -0.04 3.22 3.35 2eogA11 SER 22 H 0.42 0.01 -0.30 -0.55 8.46 8.05 2eogA11 SER 22 HA 0.23 0.25 0.96 -0.75 4.49 5.17 2eogA11 SER 22 HB2 0.15 0.09 0.00 -0.04 3.95 4.15 2eogA11 SER 22 HB3 0.05 -0.12 0.04 -0.04 3.93 3.86 2eogA11 LYS 23 H -0.50 0.22 0.16 -0.55 8.42 7.76 2eogA11 LYS 23 HA -0.93 0.13 0.40 -0.75 4.32 3.16 2eogA11 LYS 23 HB2 -0.52 0.04 0.03 -0.04 1.87 1.38 2eogA11 LYS 23 HB3 -1.71 0.09 0.12 -0.04 1.79 0.25 2eogA11 LYS 23 HG2 -0.31 -0.01 0.16 -0.04 1.46 1.26 2eogA11 LYS 23 HG3 -0.26 -0.04 0.04 -0.04 1.46 1.16 2eogA11 LYS 23 HD2 -0.15 0.03 -0.01 -0.04 1.69 1.52 2eogA11 LYS 23 HD3 -0.11 0.05 0.04 -0.04 1.68 1.62 2eogA11 LYS 23 HE2 -0.10 -0.03 0.01 -0.04 2.99 2.83 2eogA11 LYS 23 HE3 -0.05 0.05 0.01 -0.04 2.99 2.96 2eogA11 SER 24 H -0.24 0.11 -0.10 -0.55 8.46 7.68 2eogA11 SER 24 HA -0.16 0.08 0.33 -0.75 4.49 3.98 2eogA11 SER 24 HB2 -0.19 0.08 -0.02 -0.04 3.95 3.78 2eogA11 SER 24 HB3 -0.16 0.04 0.09 -0.04 3.93 3.86 2eogA11 TYR 25 H -0.12 0.06 -0.38 -0.55 8.29 7.30 2eogA11 TYR 25 HA -0.03 0.05 0.30 -0.75 4.56 4.13 2eogA11 TYR 25 HB2 0.11 0.17 0.10 -0.04 3.06 3.40 2eogA11 TYR 25 HB3 0.29 0.05 -0.04 -0.04 2.98 3.25 2eogA11 TYR 25 HD2 0.08 -0.08 0.05 -0.04 7.15 7.16 2eogA11 TYR 25 HE2 0.04 0.03 0.01 -0.04 6.85 6.89 2eogA11 LEU 26 H -0.20 0.32 -0.28 -0.55 8.37 7.66 2eogA11 LEU 26 HA -1.97 0.02 0.36 -0.75 4.35 2.00 2eogA11 LEU 26 HB2 -0.31 0.04 0.04 -0.04 1.64 1.37 2eogA11 LEU 26 HB3 -0.23 0.21 0.21 -0.04 1.64 1.79 2eogA11 LEU 26 HG -0.12 0.01 -0.31 -0.04 1.64 1.18 2eogA11 LEU 26 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2eogA11 LEU 26 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.81 2eogA11 ILE 27 H -0.20 0.48 0.01 -0.55 8.25 7.99 2eogA11 ILE 27 HA -0.08 -0.02 0.36 -0.75 4.18 3.68 2eogA11 ILE 27 HB -0.10 0.08 0.15 -0.04 1.89 1.98 2eogA11 ILE 27 HG12 -0.07 -0.00 0.02 -0.04 1.49 1.39 2eogA11 ILE 27 HG13 -0.13 0.02 0.07 -0.04 1.21 1.13 2eogA11 ILE 27 HG23 -0.06 -0.00 -0.09 -0.04 0.93 0.73 2eogA11 ILE 27 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.58 2eogA11 ILE 28 H -0.09 0.60 -0.15 -0.55 8.25 8.06 2eogA11 ILE 28 HA -0.04 -0.01 0.32 -0.75 4.18 3.70 2eogA11 ILE 28 HB 0.03 0.17 0.07 -0.04 1.89 2.12 2eogA11 ILE 28 HG12 -0.03 -0.03 0.01 -0.04 1.49 1.40 2eogA11 ILE 28 HG13 -0.07 0.05 0.04 -0.04 1.21 1.19 2eogA11 ILE 28 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 2eogA11 ILE 28 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.59 2eogA11 HIS 29 H -0.05 0.42 -0.57 -0.55 8.41 7.65 2eogA11 HIS 29 HA -0.02 0.08 0.67 -0.75 4.63 4.60 2eogA11 HIS 29 HB2 0.07 -0.03 0.08 -0.04 3.26 3.34 2eogA11 HIS 29 HB3 -0.31 0.18 0.26 -0.04 3.20 3.29 2eogA11 HIS 29 HD2 0.12 -0.04 -0.05 -0.04 6.97 6.97 2eogA11 HIS 29 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.65 2eogA11 MET 30 H -0.06 0.66 0.18 -0.55 8.47 8.71 2eogA11 MET 30 HA -0.09 -0.11 0.35 -0.75 4.52 3.92 2eogA11 MET 30 HB2 -0.05 0.21 0.13 -0.04 2.15 2.40 2eogA11 MET 30 HB3 -0.00 -0.07 0.04 -0.04 2.03 1.96 2eogA11 MET 30 HG2 0.10 -0.10 0.03 -0.04 2.63 2.62 2eogA11 MET 30 HG3 -0.04 0.05 -0.22 -0.04 2.56 2.31 2eogA11 MET 30 HE3 0.04 -0.02 0.02 -0.04 2.10 2.10 2eogA11 ARG 31 H -0.11 0.27 -0.86 -0.55 8.46 7.21 2eogA11 ARG 31 HA -0.06 -0.04 0.23 -0.75 4.34 3.71 2eogA11 ARG 31 HB2 -0.09 0.03 0.08 -0.04 1.90 1.88 2eogA11 ARG 31 HB3 -0.06 -0.04 -0.02 -0.04 1.80 1.65 2eogA11 ARG 31 HG2 -0.05 -0.10 -0.01 -0.04 1.67 1.47 2eogA11 ARG 31 HG3 -0.06 0.15 -0.08 -0.04 1.67 1.64 2eogA11 ARG 31 HD2 -0.03 -0.07 0.01 -0.04 3.22 3.09 2eogA11 ARG 31 HD3 -0.03 -0.12 0.05 -0.04 3.22 3.09 2eogA11 THR 32 H -0.25 0.45 -0.12 -0.55 8.28 7.80 2eogA11 THR 32 HA -0.12 0.01 0.35 -0.75 4.39 3.87 2eogA11 THR 32 HB -0.23 -0.02 -0.01 -0.04 4.32 4.02 2eogA11 THR 32 HG23 -0.12 -0.00 0.07 -0.04 1.22 1.13 2eogA11 HIS 33 H -0.42 0.02 -0.12 -0.55 8.41 7.35 2eogA11 HIS 33 HA -0.04 -0.00 0.42 -0.75 4.63 4.26 2eogA11 HIS 33 HB2 -0.08 -0.02 0.21 -0.04 3.26 3.33 2eogA11 HIS 33 HB3 -0.02 -0.06 0.02 -0.04 3.20 3.10 2eogA11 HIS 33 HD2 0.03 -0.05 0.01 -0.04 6.97 6.91 2eogA11 HIS 33 HE1 0.10 0.08 -0.14 -0.04 7.75 7.74 2eogA11 THR 34 H 0.03 0.43 0.00 -0.55 8.28 8.20 2eogA11 THR 34 HA 0.02 -0.14 0.28 -0.75 4.39 3.79 2eogA11 THR 34 HB -0.01 -0.08 0.01 -0.04 4.32 4.21 2eogA11 THR 34 HG23 -0.00 -0.04 -0.08 -0.04 1.22 1.05 2eogA11 GLY 35 H 0.00 -0.06 0.13 -0.55 8.43 7.96 2eogA11 GLY 35 HA2 0.00 0.03 0.43 -0.51 4.01 3.96 2eogA11 GLY 35 HA3 -0.00 -0.09 0.36 -0.51 4.01 3.77 2eogA11 GLU 36 H -0.00 0.14 0.27 -0.55 8.60 8.46 2eogA11 GLU 36 HA -0.01 0.08 0.91 -0.75 4.29 4.52 2eogA11 GLU 36 HB2 -0.02 -0.18 0.11 -0.04 2.09 1.96 2eogA11 GLU 36 HB3 -0.02 0.31 -0.01 -0.04 1.99 2.22 2eogA11 GLU 36 HG2 -0.01 0.16 0.12 -0.04 2.34 2.58 2eogA11 GLU 36 HG3 -0.01 0.05 -0.10 -0.04 2.34 2.24 2eogA11 LYS 37 H -0.01 0.08 0.10 -0.55 8.42 8.03 2eogA11 LYS 37 HA -0.00 0.00 0.32 -0.75 4.32 3.89 2eogA11 LYS 37 HB2 -0.00 0.02 -0.03 -0.04 1.87 1.81 2eogA11 LYS 37 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 2eogA11 LYS 37 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 2eogA11 LYS 37 HG3 -0.01 0.02 -0.19 -0.04 1.46 1.24 2eogA11 LYS 37 HD2 -0.00 0.12 0.00 -0.04 1.69 1.77 2eogA11 LYS 37 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 2eogA11 LYS 37 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2eogA11 LYS 37 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2eogA11 PRO 38 HA 0.00 0.14 0.49 -0.51 4.44 4.57 2eogA11 PRO 38 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 2eogA11 PRO 38 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2eogA11 PRO 38 HG2 -0.00 -0.07 0.15 -0.04 2.03 2.07 2eogA11 PRO 38 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2eogA11 PRO 38 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 2eogA11 PRO 38 HD3 -0.00 0.14 0.16 -0.04 3.65 3.91 2eogA11 SER 39 H -0.00 0.09 -0.02 -0.55 8.46 7.98 2eogA11 SER 39 HA 0.00 0.11 0.62 -0.75 4.49 4.47 2eogA11 SER 39 HB2 -0.00 0.03 -0.13 -0.04 3.95 3.81 2eogA11 SER 39 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.85 2eogA11 GLY 40 H 0.00 0.19 0.06 -0.55 8.43 8.14 2eogA11 GLY 40 HA2 -0.00 0.16 0.72 -0.51 4.01 4.37 2eogA11 GLY 40 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 2eogA11 PRO 41 HA 0.00 0.08 0.46 -0.51 4.44 4.47 2eogA11 PRO 41 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 2eogA11 PRO 41 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2eogA11 PRO 41 HG2 0.00 -0.01 0.18 -0.04 2.03 2.16 2eogA11 PRO 41 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 2eogA11 PRO 41 HD2 0.00 0.10 0.27 -0.04 3.68 4.01 2eogA11 PRO 41 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2eogA11 SER 42 H 0.00 0.21 0.07 -0.55 8.46 8.19 2eogA11 SER 42 HA 0.00 0.16 0.56 -0.75 4.49 4.45 2eogA11 SER 42 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2eogA11 SER 42 HB3 0.00 0.09 -0.15 -0.04 3.93 3.83 2eogA11 SER 43 H 0.00 0.20 0.11 -0.55 8.46 8.23 2eogA11 SER 43 HA 0.00 0.17 0.95 -0.75 4.49 4.85 2eogA11 SER 43 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 2eogA11 SER 43 HB3 0.00 0.01 -0.08 -0.04 3.93 3.82 2eogA11 GLY 44 H 0.00 0.13 0.05 -0.55 8.43 8.06 2eogA11 GLY 44 HA2 0.00 0.05 0.16 -0.51 4.01 3.71 2eogA11 GLY 44 HA3 0.00 0.26 0.76 -0.51 4.01 4.52