============================================================================= 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 3.824 5.754 -8.940 -99.200 -91.000 PHE 20 1.000 1.697 0.522 -3.308 -99.200 -91.000 TYR 25 0.840 8.576 1.786 -0.775 -99.200 -91.000 HIS 29 0.900 -0.461 -4.368 -2.923 -99.200 -91.000 HIS 33 0.900 -3.424 -6.708 -6.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eogA12 GLY 1 HA2 -0.01 -0.08 0.19 -0.51 4.01 3.59 2eogA12 GLY 1 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.60 2eogA12 SER 2 H -0.01 0.08 0.11 -0.55 8.46 8.09 2eogA12 SER 2 HA -0.01 0.16 0.63 -0.75 4.49 4.51 2eogA12 SER 2 HB2 -0.01 0.01 0.10 -0.04 3.95 4.02 2eogA12 SER 2 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.94 2eogA12 SER 3 H -0.01 0.12 0.13 -0.55 8.46 8.16 2eogA12 SER 3 HA -0.01 0.19 0.60 -0.75 4.49 4.52 2eogA12 SER 3 HB2 -0.01 -0.05 -0.06 -0.04 3.95 3.79 2eogA12 SER 3 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2eogA12 GLY 4 H -0.01 0.22 -0.02 -0.55 8.43 8.08 2eogA12 GLY 4 HA2 -0.01 0.11 0.44 -0.51 4.01 4.04 2eogA12 GLY 4 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.82 2eogA12 SER 5 H -0.01 0.02 0.15 -0.55 8.46 8.08 2eogA12 SER 5 HA -0.01 0.26 0.96 -0.75 4.49 4.94 2eogA12 SER 5 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.96 2eogA12 SER 5 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.89 2eogA12 SER 6 H -0.01 -0.05 0.15 -0.55 8.46 8.01 2eogA12 SER 6 HA -0.01 0.08 0.49 -0.75 4.49 4.31 2eogA12 SER 6 HB2 -0.02 0.02 0.10 -0.04 3.95 4.00 2eogA12 SER 6 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 2eogA12 GLY 7 H -0.01 0.08 0.10 -0.55 8.43 8.06 2eogA12 GLY 7 HA2 -0.02 0.10 0.37 -0.51 4.01 3.96 2eogA12 GLY 7 HA3 -0.01 0.15 0.34 -0.51 4.01 3.98 2eogA12 VAL 8 H -0.01 0.12 0.04 -0.55 8.24 7.84 2eogA12 VAL 8 HA 0.01 0.24 0.73 -0.75 4.13 4.35 2eogA12 VAL 8 HB 0.01 -0.00 0.10 -0.04 2.12 2.18 2eogA12 VAL 8 HG13 0.00 -0.00 0.01 -0.04 0.97 0.94 2eogA12 VAL 8 HG23 0.04 0.01 0.13 -0.04 0.95 1.09 2eogA12 LYS 9 H -0.01 0.28 -0.72 -0.55 8.42 7.42 2eogA12 LYS 9 HA 0.06 0.25 0.90 -0.75 4.32 4.77 2eogA12 LYS 9 HB2 -0.00 -0.06 0.19 -0.04 1.87 1.95 2eogA12 LYS 9 HB3 -0.03 -0.01 -0.06 -0.04 1.79 1.65 2eogA12 LYS 9 HG2 -0.02 -0.07 -0.09 -0.04 1.46 1.24 2eogA12 LYS 9 HG3 -0.01 0.05 0.11 -0.04 1.46 1.56 2eogA12 LYS 9 HD2 -0.02 0.09 -0.01 -0.04 1.69 1.71 2eogA12 LYS 9 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 2eogA12 LYS 9 HE2 -0.04 0.08 -0.09 -0.04 2.99 2.89 2eogA12 LYS 9 HE3 -0.04 -0.12 -0.12 -0.04 2.99 2.67 2eogA12 PRO 10 HA -0.12 0.13 0.41 -0.51 4.44 4.35 2eogA12 PRO 10 HB2 -0.55 0.02 0.01 -0.04 2.28 1.72 2eogA12 PRO 10 HB3 -0.15 0.05 0.07 -0.04 2.02 1.95 2eogA12 PRO 10 HG2 -0.00 -0.00 -0.07 -0.04 2.03 1.91 2eogA12 PRO 10 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 2eogA12 PRO 10 HD2 0.13 0.39 0.13 -0.04 3.68 4.28 2eogA12 PRO 10 HD3 0.02 0.01 -0.49 -0.04 3.65 3.15 2eogA12 TYR 11 H 0.15 0.07 -0.58 -0.55 8.29 7.38 2eogA12 TYR 11 HA 0.09 0.27 0.78 -0.75 4.56 4.95 2eogA12 TYR 11 HB2 0.26 -0.04 -0.06 -0.04 3.06 3.19 2eogA12 TYR 11 HB3 0.15 -0.01 0.06 -0.04 2.98 3.14 2eogA12 TYR 11 HD2 0.09 0.11 -0.16 -0.04 7.15 7.15 2eogA12 TYR 11 HE2 0.05 0.03 -0.14 -0.04 6.85 6.75 2eogA12 GLY 12 H 0.09 0.35 -0.23 -0.55 8.43 8.09 2eogA12 GLY 12 HA2 0.07 0.02 0.43 -0.51 4.01 4.02 2eogA12 GLY 12 HA3 0.05 0.10 0.32 -0.51 4.01 3.97 2eogA12 CYS 13 H 0.16 0.15 0.10 -0.55 8.50 8.37 2eogA12 CYS 13 HA 0.22 0.11 0.46 -0.75 4.58 4.62 2eogA12 CYS 13 HB2 0.58 0.12 0.10 -0.04 2.97 3.74 2eogA12 CYS 13 HB3 0.22 -0.20 0.27 -0.04 2.97 3.22 2eogA12 SER 14 H 0.07 0.22 0.17 -0.55 8.46 8.38 2eogA12 SER 14 HA 0.02 0.17 0.60 -0.75 4.49 4.53 2eogA12 SER 14 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 2eogA12 SER 14 HB3 0.01 0.01 0.18 -0.04 3.93 4.09 2eogA12 GLU 15 H 0.01 -0.03 -0.64 -0.55 8.60 7.39 2eogA12 GLU 15 HA -0.08 0.26 0.86 -0.75 4.29 4.57 2eogA12 GLU 15 HB2 -0.42 -0.15 -0.04 -0.04 2.09 1.44 2eogA12 GLU 15 HB3 -0.61 0.08 -0.08 -0.04 1.99 1.34 2eogA12 GLU 15 HG2 -0.14 -0.04 -0.27 -0.04 2.34 1.85 2eogA12 GLU 15 HG3 -0.36 0.02 -0.06 -0.04 2.34 1.90 2eogA12 CYS 16 H 0.06 -0.20 0.07 -0.55 8.50 7.89 2eogA12 CYS 16 HA 0.06 0.28 0.92 -0.75 4.58 5.09 2eogA12 CYS 16 HB2 0.15 0.06 -0.00 -0.04 2.97 3.14 2eogA12 CYS 16 HB3 0.28 0.04 -0.11 -0.04 2.97 3.14 2eogA12 GLY 17 H 0.11 -0.16 0.16 -0.55 8.43 7.98 2eogA12 GLY 17 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 2eogA12 GLY 17 HA3 0.01 0.25 0.97 -0.51 4.01 4.73 2eogA12 LYS 18 H 0.01 0.12 0.30 -0.55 8.42 8.29 2eogA12 LYS 18 HA -0.21 0.29 0.93 -0.75 4.32 4.57 2eogA12 LYS 18 HB2 -0.13 -0.10 0.10 -0.04 1.87 1.69 2eogA12 LYS 18 HB3 -0.75 0.02 0.15 -0.04 1.79 1.17 2eogA12 LYS 18 HG2 -0.21 0.14 -0.01 -0.04 1.46 1.34 2eogA12 LYS 18 HG3 -0.17 -0.06 -0.16 -0.04 1.46 1.02 2eogA12 LYS 18 HD2 -0.48 0.04 -0.02 -0.04 1.69 1.19 2eogA12 LYS 18 HD3 -0.88 -0.02 0.01 -0.04 1.68 0.75 2eogA12 LYS 18 HE2 -0.21 0.03 0.04 -0.04 2.99 2.82 2eogA12 LYS 18 HE3 -0.13 0.02 0.02 -0.04 2.99 2.85 2eogA12 ALA 19 H -0.72 0.27 0.19 -0.55 8.40 7.60 2eogA12 ALA 19 HA -0.27 0.10 0.78 -0.75 4.34 4.20 2eogA12 ALA 19 HB3 -0.19 0.04 -0.07 -0.04 1.41 1.15 2eogA12 PHE 20 H 0.03 0.18 0.06 -0.55 8.34 8.05 2eogA12 PHE 20 HA -0.00 0.13 0.65 -0.75 4.62 4.64 2eogA12 PHE 20 HB2 0.14 0.01 -0.08 -0.04 3.15 3.19 2eogA12 PHE 20 HB3 0.11 -0.05 0.00 -0.04 3.06 3.08 2eogA12 PHE 20 HD2 0.06 0.06 -0.19 -0.04 7.28 7.17 2eogA12 PHE 20 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 2eogA12 PHE 20 HZ -0.38 -0.00 -0.01 -0.04 7.32 6.88 2eogA12 ARG 21 H 0.20 0.18 0.12 -0.55 8.46 8.41 2eogA12 ARG 21 HA 0.21 0.29 0.84 -0.75 4.34 4.93 2eogA12 ARG 21 HB2 0.13 0.01 0.25 -0.04 1.90 2.25 2eogA12 ARG 21 HB3 0.09 0.10 0.13 -0.04 1.80 2.07 2eogA12 ARG 21 HG2 0.22 -0.06 0.02 -0.04 1.67 1.82 2eogA12 ARG 21 HG3 0.11 0.04 0.04 -0.04 1.67 1.82 2eogA12 ARG 21 HD2 0.01 -0.11 -0.01 -0.04 3.22 3.07 2eogA12 ARG 21 HD3 -0.11 0.03 0.02 -0.04 3.22 3.12 2eogA12 SER 22 H 0.27 0.12 -0.41 -0.55 8.46 7.89 2eogA12 SER 22 HA 0.08 0.16 0.47 -0.75 4.49 4.45 2eogA12 SER 22 HB2 0.20 -0.06 -0.15 -0.04 3.95 3.90 2eogA12 SER 22 HB3 -0.07 -0.16 0.01 -0.04 3.93 3.67 2eogA12 LYS 23 H -0.30 0.25 0.11 -0.55 8.42 7.92 2eogA12 LYS 23 HA -0.99 0.13 0.36 -0.75 4.32 3.06 2eogA12 LYS 23 HB2 -0.25 0.07 0.13 -0.04 1.87 1.77 2eogA12 LYS 23 HB3 -0.18 -0.02 0.10 -0.04 1.79 1.65 2eogA12 LYS 23 HG2 -0.14 0.01 -0.11 -0.04 1.46 1.18 2eogA12 LYS 23 HG3 -0.21 0.02 0.06 -0.04 1.46 1.29 2eogA12 LYS 23 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 2eogA12 LYS 23 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 2eogA12 LYS 23 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2eogA12 LYS 23 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2eogA12 SER 24 H -0.19 0.08 -0.18 -0.55 8.46 7.63 2eogA12 SER 24 HA -0.15 0.12 0.37 -0.75 4.49 4.07 2eogA12 SER 24 HB2 -0.26 -0.09 0.08 -0.04 3.95 3.64 2eogA12 SER 24 HB3 -0.19 0.09 -0.02 -0.04 3.93 3.77 2eogA12 TYR 25 H -0.17 0.06 -0.15 -0.55 8.29 7.48 2eogA12 TYR 25 HA -0.04 0.07 0.31 -0.75 4.56 4.14 2eogA12 TYR 25 HB2 0.04 -0.02 0.10 -0.04 3.06 3.14 2eogA12 TYR 25 HB3 0.27 0.07 -0.01 -0.04 2.98 3.27 2eogA12 TYR 25 HD2 0.06 -0.03 0.01 -0.04 7.15 7.15 2eogA12 TYR 25 HE2 0.03 0.04 -0.00 -0.04 6.85 6.88 2eogA12 LEU 26 H -0.26 0.31 -0.54 -0.55 8.37 7.33 2eogA12 LEU 26 HA -2.05 0.02 0.38 -0.75 4.35 1.95 2eogA12 LEU 26 HB2 -0.32 -0.04 0.05 -0.04 1.64 1.28 2eogA12 LEU 26 HB3 -0.35 0.25 0.21 -0.04 1.64 1.71 2eogA12 LEU 26 HG -0.16 -0.03 -0.24 -0.04 1.64 1.16 2eogA12 LEU 26 HD13 -0.09 0.06 0.00 -0.04 0.93 0.85 2eogA12 LEU 26 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 2eogA12 ILE 27 H -0.23 0.57 0.12 -0.55 8.25 8.16 2eogA12 ILE 27 HA -0.10 -0.01 0.41 -0.75 4.18 3.72 2eogA12 ILE 27 HB -0.10 0.08 0.14 -0.04 1.89 1.97 2eogA12 ILE 27 HG12 -0.08 -0.01 0.05 -0.04 1.49 1.41 2eogA12 ILE 27 HG13 -0.14 0.16 0.17 -0.04 1.21 1.35 2eogA12 ILE 27 HG23 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2eogA12 ILE 27 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.64 2eogA12 ILE 28 H -0.11 0.51 -0.37 -0.55 8.25 7.73 2eogA12 ILE 28 HA -0.03 0.02 0.36 -0.75 4.18 3.78 2eogA12 ILE 28 HB 0.07 0.23 0.08 -0.04 1.89 2.22 2eogA12 ILE 28 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.38 2eogA12 ILE 28 HG13 -0.06 0.15 -0.10 -0.04 1.21 1.16 2eogA12 ILE 28 HG23 0.06 -0.01 0.01 -0.04 0.93 0.95 2eogA12 ILE 28 HD13 0.01 -0.05 -0.13 -0.04 0.88 0.67 2eogA12 HIS 29 H -0.09 0.50 -0.43 -0.55 8.41 7.84 2eogA12 HIS 29 HA -0.00 0.16 0.86 -0.75 4.63 4.90 2eogA12 HIS 29 HB2 0.21 -0.00 0.06 -0.04 3.26 3.49 2eogA12 HIS 29 HB3 -0.19 0.11 0.21 -0.04 3.20 3.28 2eogA12 HIS 29 HD2 0.41 -0.03 -0.08 -0.04 6.97 7.23 2eogA12 HIS 29 HE1 0.05 0.04 -0.04 -0.04 7.75 7.76 2eogA12 MET 30 H -0.07 0.68 0.22 -0.55 8.47 8.76 2eogA12 MET 30 HA 0.02 0.02 0.49 -0.75 4.52 4.29 2eogA12 MET 30 HB2 -0.04 0.03 0.06 -0.04 2.15 2.17 2eogA12 MET 30 HB3 0.02 0.00 0.06 -0.04 2.03 2.08 2eogA12 MET 30 HG2 0.17 -0.07 0.00 -0.04 2.63 2.69 2eogA12 MET 30 HG3 -0.04 0.09 -0.09 -0.04 2.56 2.48 2eogA12 MET 30 HE3 0.06 -0.02 -0.03 -0.04 2.10 2.07 2eogA12 ARG 31 H -0.07 0.50 -0.30 -0.55 8.46 8.04 2eogA12 ARG 31 HA -0.04 0.07 0.33 -0.75 4.34 3.95 2eogA12 ARG 31 HB2 -0.04 -0.06 0.03 -0.04 1.90 1.79 2eogA12 ARG 31 HB3 -0.05 0.22 0.11 -0.04 1.80 2.04 2eogA12 ARG 31 HG2 -0.05 0.15 -0.20 -0.04 1.67 1.52 2eogA12 ARG 31 HG3 -0.06 0.00 -0.39 -0.04 1.67 1.18 2eogA12 ARG 31 HD2 -0.03 -0.06 -0.00 -0.04 3.22 3.10 2eogA12 ARG 31 HD3 -0.02 0.04 0.01 -0.04 3.22 3.20 2eogA12 THR 32 H -0.16 0.27 -0.62 -0.55 8.28 7.22 2eogA12 THR 32 HA -0.08 0.09 0.56 -0.75 4.39 4.20 2eogA12 THR 32 HB -0.12 -0.02 -0.00 -0.04 4.32 4.14 2eogA12 THR 32 HG23 -0.41 0.01 -0.02 -0.04 1.22 0.75 2eogA12 HIS 33 H -0.13 0.18 -0.24 -0.55 8.41 7.67 2eogA12 HIS 33 HA -0.06 0.08 0.53 -0.75 4.63 4.43 2eogA12 HIS 33 HB2 -0.11 -0.01 0.24 -0.04 3.26 3.35 2eogA12 HIS 33 HB3 -0.04 -0.01 -0.02 -0.04 3.20 3.09 2eogA12 HIS 33 HD2 -0.20 -0.06 -0.11 -0.04 6.97 6.55 2eogA12 HIS 33 HE1 0.04 0.04 -0.11 -0.04 7.75 7.68 2eogA12 THR 34 H 0.03 0.63 -0.08 -0.55 8.28 8.32 2eogA12 THR 34 HA 0.02 0.14 0.84 -0.75 4.39 4.64 2eogA12 THR 34 HB 0.02 0.00 -0.10 -0.04 4.32 4.20 2eogA12 THR 34 HG23 0.01 0.01 0.05 -0.04 1.22 1.26 2eogA12 GLY 35 H 0.00 0.15 -0.08 -0.55 8.43 7.96 2eogA12 GLY 35 HA2 -0.01 0.09 0.50 -0.51 4.01 4.08 2eogA12 GLY 35 HA3 -0.01 0.08 0.39 -0.51 4.01 3.96 2eogA12 GLU 36 H -0.01 0.21 0.05 -0.55 8.60 8.30 2eogA12 GLU 36 HA -0.00 0.23 0.87 -0.75 4.29 4.63 2eogA12 GLU 36 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2eogA12 GLU 36 HB3 -0.01 0.00 0.22 -0.04 1.99 2.16 2eogA12 GLU 36 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.26 2eogA12 GLU 36 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 2eogA12 LYS 37 H -0.00 0.12 -0.13 -0.55 8.42 7.85 2eogA12 LYS 37 HA -0.00 0.23 0.93 -0.75 4.32 4.73 2eogA12 LYS 37 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.76 2eogA12 LYS 37 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 2eogA12 LYS 37 HG2 -0.00 0.04 -0.43 -0.04 1.46 1.03 2eogA12 LYS 37 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2eogA12 LYS 37 HD2 -0.01 0.12 -0.07 -0.04 1.69 1.70 2eogA12 LYS 37 HD3 -0.00 0.01 -0.12 -0.04 1.68 1.52 2eogA12 LYS 37 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2eogA12 LYS 37 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2eogA12 PRO 38 HA 0.00 0.02 0.40 -0.51 4.44 4.36 2eogA12 PRO 38 HB2 0.00 0.04 0.13 -0.04 2.28 2.41 2eogA12 PRO 38 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2eogA12 PRO 38 HG2 0.00 0.05 0.14 -0.04 2.03 2.17 2eogA12 PRO 38 HG3 0.00 0.02 0.10 -0.04 2.03 2.12 2eogA12 PRO 38 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 2eogA12 PRO 38 HD3 -0.00 0.17 0.19 -0.04 3.65 3.97 2eogA12 SER 39 H 0.01 0.30 0.34 -0.55 8.46 8.56 2eogA12 SER 39 HA 0.02 0.12 0.64 -0.75 4.49 4.51 2eogA12 SER 39 HB2 0.01 -0.01 0.22 -0.04 3.95 4.13 2eogA12 SER 39 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 2eogA12 GLY 40 H 0.01 0.04 0.12 -0.55 8.43 8.05 2eogA12 GLY 40 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 2eogA12 GLY 40 HA3 0.01 0.23 0.93 -0.51 4.01 4.66 2eogA12 PRO 41 HA 0.00 0.10 0.38 -0.51 4.44 4.41 2eogA12 PRO 41 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2eogA12 PRO 41 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2eogA12 PRO 41 HG2 0.00 0.04 -0.00 -0.04 2.03 2.04 2eogA12 PRO 41 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 2eogA12 PRO 41 HD2 0.01 0.15 0.22 -0.04 3.68 4.01 2eogA12 PRO 41 HD3 0.00 0.11 0.16 -0.04 3.65 3.88 2eogA12 SER 42 H 0.01 0.01 -0.79 -0.55 8.46 7.14 2eogA12 SER 42 HA 0.00 -0.00 0.41 -0.75 4.49 4.14 2eogA12 SER 42 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 2eogA12 SER 42 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.86 2eogA12 SER 43 H 0.00 0.23 0.20 -0.55 8.46 8.34 2eogA12 SER 43 HA -0.00 0.02 0.58 -0.75 4.49 4.34 2eogA12 SER 43 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2eogA12 SER 43 HB3 0.00 0.12 -0.31 -0.04 3.93 3.70 2eogA12 GLY 44 H -0.00 0.13 0.03 -0.55 8.43 8.04 2eogA12 GLY 44 HA2 0.00 0.25 0.76 -0.51 4.01 4.51 2eogA12 GLY 44 HA3 -0.00 0.05 0.16 -0.51 4.01 3.71