============================================================================= 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 3.928 6.255 -8.644 -99.200 -91.000 PHE 20 1.000 1.898 0.375 -3.153 -99.200 -91.000 TYR 25 0.840 8.545 1.731 -1.025 -99.200 -91.000 HIS 29 0.900 0.040 -4.191 -3.402 -99.200 -91.000 HIS 33 0.900 -3.099 -6.623 -6.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eogA10 GLY 1 HA2 0.00 -0.12 0.23 -0.51 4.01 3.61 2eogA10 GLY 1 HA3 0.01 0.07 0.13 -0.51 4.01 3.71 2eogA10 SER 2 H 0.00 0.09 0.08 -0.55 8.46 8.08 2eogA10 SER 2 HA 0.00 0.17 0.80 -0.75 4.49 4.71 2eogA10 SER 2 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.94 2eogA10 SER 2 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.90 2eogA10 SER 3 H 0.00 0.17 0.09 -0.55 8.46 8.18 2eogA10 SER 3 HA -0.00 0.08 0.51 -0.75 4.49 4.33 2eogA10 SER 3 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 2eogA10 SER 3 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 2eogA10 GLY 4 H -0.00 0.32 0.14 -0.55 8.43 8.34 2eogA10 GLY 4 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2eogA10 GLY 4 HA3 -0.00 0.07 0.44 -0.51 4.01 4.01 2eogA10 SER 5 H -0.01 0.14 0.16 -0.55 8.46 8.21 2eogA10 SER 5 HA -0.01 0.22 0.92 -0.75 4.49 4.86 2eogA10 SER 5 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.87 2eogA10 SER 5 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.91 2eogA10 SER 6 H -0.02 0.16 0.11 -0.55 8.46 8.17 2eogA10 SER 6 HA -0.01 0.11 0.58 -0.75 4.49 4.41 2eogA10 SER 6 HB2 -0.02 0.04 0.11 -0.04 3.95 4.05 2eogA10 SER 6 HB3 -0.02 -0.01 0.18 -0.04 3.93 4.03 2eogA10 GLY 7 H -0.01 0.26 0.10 -0.55 8.43 8.23 2eogA10 GLY 7 HA2 -0.02 0.15 0.79 -0.51 4.01 4.42 2eogA10 GLY 7 HA3 -0.01 0.08 0.31 -0.51 4.01 3.87 2eogA10 VAL 8 H -0.02 0.20 -0.28 -0.55 8.24 7.59 2eogA10 VAL 8 HA -0.03 0.16 0.54 -0.75 4.13 4.06 2eogA10 VAL 8 HB -0.02 0.02 0.04 -0.04 2.12 2.11 2eogA10 VAL 8 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 2eogA10 VAL 8 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 2eogA10 LYS 9 H -0.03 -0.02 -0.18 -0.55 8.42 7.64 2eogA10 LYS 9 HA -0.03 0.11 0.40 -0.75 4.32 4.04 2eogA10 LYS 9 HB2 -0.01 0.02 -0.05 -0.04 1.87 1.78 2eogA10 LYS 9 HB3 0.03 -0.01 -0.06 -0.04 1.79 1.71 2eogA10 LYS 9 HG2 -0.03 -0.06 -0.09 -0.04 1.46 1.24 2eogA10 LYS 9 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.39 2eogA10 LYS 9 HD2 -0.03 -0.12 0.01 -0.04 1.69 1.50 2eogA10 LYS 9 HD3 -0.04 0.06 0.00 -0.04 1.68 1.66 2eogA10 LYS 9 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2eogA10 LYS 9 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.93 2eogA10 PRO 10 HA -0.24 0.12 0.39 -0.51 4.44 4.21 2eogA10 PRO 10 HB2 -1.07 -0.03 -0.00 -0.04 2.28 1.14 2eogA10 PRO 10 HB3 -0.27 0.02 0.13 -0.04 2.02 1.86 2eogA10 PRO 10 HG2 -0.08 0.10 0.04 -0.04 2.03 2.04 2eogA10 PRO 10 HG3 -0.05 0.05 0.14 -0.04 2.03 2.13 2eogA10 PRO 10 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 2eogA10 PRO 10 HD3 -0.05 0.16 0.22 -0.04 3.65 3.94 2eogA10 TYR 11 H 0.01 0.12 -0.34 -0.55 8.29 7.52 2eogA10 TYR 11 HA 0.08 0.17 0.82 -0.75 4.56 4.88 2eogA10 TYR 11 HB2 0.20 0.06 0.06 -0.04 3.06 3.34 2eogA10 TYR 11 HB3 0.14 -0.04 -0.02 -0.04 2.98 3.01 2eogA10 TYR 11 HD2 0.07 0.21 -0.17 -0.04 7.15 7.22 2eogA10 TYR 11 HE2 0.04 0.03 -0.03 -0.04 6.85 6.86 2eogA10 GLY 12 H 0.16 0.24 0.02 -0.55 8.43 8.30 2eogA10 GLY 12 HA2 0.11 0.20 1.02 -0.51 4.01 4.83 2eogA10 GLY 12 HA3 0.06 0.06 0.24 -0.51 4.01 3.86 2eogA10 CYS 13 H 0.19 0.38 0.05 -0.55 8.50 8.57 2eogA10 CYS 13 HA 0.16 0.06 0.54 -0.75 4.58 4.58 2eogA10 CYS 13 HB2 0.49 0.08 0.04 -0.04 2.97 3.53 2eogA10 CYS 13 HB3 0.25 -0.16 0.21 -0.04 2.97 3.23 2eogA10 SER 14 H 0.05 0.22 0.28 -0.55 8.46 8.47 2eogA10 SER 14 HA 0.03 0.14 0.39 -0.75 4.49 4.29 2eogA10 SER 14 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2eogA10 SER 14 HB3 0.01 0.06 -0.00 -0.04 3.93 3.95 2eogA10 GLU 15 H -0.03 -0.02 -0.07 -0.55 8.60 7.94 2eogA10 GLU 15 HA -0.06 0.09 0.32 -0.75 4.29 3.88 2eogA10 GLU 15 HB2 -0.38 -0.15 0.09 -0.04 2.09 1.62 2eogA10 GLU 15 HB3 -0.41 0.10 -0.04 -0.04 1.99 1.60 2eogA10 GLU 15 HG2 -0.31 0.05 0.03 -0.04 2.34 2.07 2eogA10 GLU 15 HG3 -0.13 0.06 0.05 -0.04 2.34 2.29 2eogA10 CYS 16 H 0.06 -0.11 -0.23 -0.55 8.50 7.66 2eogA10 CYS 16 HA 0.09 0.23 0.77 -0.75 4.58 4.91 2eogA10 CYS 16 HB2 0.18 0.06 -0.03 -0.04 2.97 3.14 2eogA10 CYS 16 HB3 0.37 -0.02 -0.02 -0.04 2.97 3.25 2eogA10 GLY 17 H 0.10 -0.08 -0.06 -0.55 8.43 7.85 2eogA10 GLY 17 HA2 0.02 0.09 0.32 -0.51 4.01 3.93 2eogA10 GLY 17 HA3 0.02 0.20 0.92 -0.51 4.01 4.64 2eogA10 LYS 18 H 0.03 0.27 0.28 -0.55 8.42 8.45 2eogA10 LYS 18 HA -0.16 0.26 0.87 -0.75 4.32 4.54 2eogA10 LYS 18 HB2 -0.17 -0.10 0.02 -0.04 1.87 1.58 2eogA10 LYS 18 HB3 -0.64 0.01 0.10 -0.04 1.79 1.22 2eogA10 LYS 18 HG2 -0.13 0.15 -0.03 -0.04 1.46 1.41 2eogA10 LYS 18 HG3 -0.03 -0.03 -0.28 -0.04 1.46 1.08 2eogA10 LYS 18 HD2 -0.22 -0.01 -0.04 -0.04 1.69 1.37 2eogA10 LYS 18 HD3 -0.32 -0.01 0.01 -0.04 1.68 1.33 2eogA10 LYS 18 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2eogA10 LYS 18 HE3 -0.07 0.03 -0.01 -0.04 2.99 2.90 2eogA10 ALA 19 H -0.55 0.27 0.21 -0.55 8.40 7.78 2eogA10 ALA 19 HA -0.14 0.21 0.93 -0.75 4.34 4.59 2eogA10 ALA 19 HB3 -0.12 0.01 -0.00 -0.04 1.41 1.25 2eogA10 PHE 20 H 0.16 0.58 0.15 -0.55 8.34 8.67 2eogA10 PHE 20 HA -0.08 0.10 0.84 -0.75 4.62 4.72 2eogA10 PHE 20 HB2 0.05 0.14 0.12 -0.04 3.15 3.42 2eogA10 PHE 20 HB3 0.04 -0.11 0.03 -0.04 3.06 2.97 2eogA10 PHE 20 HD2 0.07 0.00 -0.20 -0.04 7.28 7.12 2eogA10 PHE 20 HE2 -0.03 -0.02 -0.16 -0.04 7.38 7.13 2eogA10 PHE 20 HZ -1.05 0.03 -0.10 -0.04 7.32 6.16 2eogA10 ARG 21 H -0.06 0.18 0.11 -0.55 8.46 8.13 2eogA10 ARG 21 HA 0.06 0.05 0.38 -0.75 4.34 4.08 2eogA10 ARG 21 HB2 -0.08 0.02 0.16 -0.04 1.90 1.96 2eogA10 ARG 21 HB3 -0.06 -0.03 0.05 -0.04 1.80 1.71 2eogA10 ARG 21 HG2 0.03 0.01 -0.01 -0.04 1.67 1.65 2eogA10 ARG 21 HG3 0.00 0.02 0.09 -0.04 1.67 1.74 2eogA10 ARG 21 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 2eogA10 ARG 21 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2eogA10 SER 22 H 0.07 -0.03 -0.37 -0.55 8.46 7.58 2eogA10 SER 22 HA 0.23 0.27 0.91 -0.75 4.49 5.15 2eogA10 SER 22 HB2 0.17 0.05 -0.03 -0.04 3.95 4.10 2eogA10 SER 22 HB3 0.29 -0.16 -0.07 -0.04 3.93 3.95 2eogA10 LYS 23 H -0.19 0.17 0.14 -0.55 8.42 7.98 2eogA10 LYS 23 HA -1.21 0.18 0.49 -0.75 4.32 3.02 2eogA10 LYS 23 HB2 -0.58 0.09 0.12 -0.04 1.87 1.46 2eogA10 LYS 23 HB3 -0.23 -0.08 0.16 -0.04 1.79 1.60 2eogA10 LYS 23 HG2 -0.21 -0.02 -0.13 -0.04 1.46 1.07 2eogA10 LYS 23 HG3 -0.49 0.02 0.01 -0.04 1.46 0.96 2eogA10 LYS 23 HD2 0.16 0.05 0.01 -0.04 1.69 1.86 2eogA10 LYS 23 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 2eogA10 LYS 23 HE2 0.06 0.03 -0.01 -0.04 2.99 3.04 2eogA10 LYS 23 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2eogA10 SER 24 H -0.12 0.13 0.05 -0.55 8.46 7.98 2eogA10 SER 24 HA -0.12 0.08 0.33 -0.75 4.49 4.02 2eogA10 SER 24 HB2 -0.13 0.08 -0.02 -0.04 3.95 3.84 2eogA10 SER 24 HB3 -0.08 0.06 0.12 -0.04 3.93 3.99 2eogA10 TYR 25 H 0.09 0.02 -0.49 -0.55 8.29 7.36 2eogA10 TYR 25 HA -0.07 0.04 0.27 -0.75 4.56 4.05 2eogA10 TYR 25 HB2 0.03 0.07 -0.06 -0.04 3.06 3.07 2eogA10 TYR 25 HB3 0.20 0.07 -0.09 -0.04 2.98 3.11 2eogA10 TYR 25 HD2 0.08 -0.03 -0.03 -0.04 7.15 7.14 2eogA10 TYR 25 HE2 0.04 0.03 -0.01 -0.04 6.85 6.87 2eogA10 LEU 26 H -0.30 0.41 -0.25 -0.55 8.37 7.69 2eogA10 LEU 26 HA -1.76 -0.01 0.30 -0.75 4.35 2.12 2eogA10 LEU 26 HB2 -0.31 -0.00 0.08 -0.04 1.64 1.37 2eogA10 LEU 26 HB3 -0.29 0.14 0.14 -0.04 1.64 1.59 2eogA10 LEU 26 HG -0.10 -0.01 -0.26 -0.04 1.64 1.23 2eogA10 LEU 26 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.88 2eogA10 LEU 26 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.83 2eogA10 ILE 27 H -0.21 0.36 -0.16 -0.55 8.25 7.69 2eogA10 ILE 27 HA -0.10 0.00 0.38 -0.75 4.18 3.71 2eogA10 ILE 27 HB -0.12 0.14 0.21 -0.04 1.89 2.09 2eogA10 ILE 27 HG12 -0.07 0.02 0.01 -0.04 1.49 1.41 2eogA10 ILE 27 HG13 -0.12 -0.03 0.01 -0.04 1.21 1.03 2eogA10 ILE 27 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.69 2eogA10 ILE 27 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.71 2eogA10 ILE 28 H -0.13 0.38 -0.04 -0.55 8.25 7.91 2eogA10 ILE 28 HA -0.07 0.01 0.32 -0.75 4.18 3.70 2eogA10 ILE 28 HB -0.07 0.14 0.04 -0.04 1.89 1.96 2eogA10 ILE 28 HG12 -0.13 -0.02 0.00 -0.04 1.49 1.31 2eogA10 ILE 28 HG13 -0.10 -0.02 0.04 -0.04 1.21 1.09 2eogA10 ILE 28 HG23 -0.03 -0.01 0.01 -0.04 0.93 0.86 2eogA10 ILE 28 HD13 -0.19 -0.00 -0.10 -0.04 0.88 0.55 2eogA10 HIS 29 H -0.09 0.27 -1.01 -0.55 8.41 7.04 2eogA10 HIS 29 HA -0.03 0.11 0.79 -0.75 4.63 4.75 2eogA10 HIS 29 HB2 0.12 -0.04 0.01 -0.04 3.26 3.32 2eogA10 HIS 29 HB3 -0.38 0.15 0.15 -0.04 3.20 3.08 2eogA10 HIS 29 HD2 0.24 -0.02 -0.13 -0.04 6.97 7.02 2eogA10 HIS 29 HE1 0.10 0.03 -0.03 -0.04 7.75 7.81 2eogA10 MET 30 H -0.08 0.60 0.33 -0.55 8.47 8.77 2eogA10 MET 30 HA -0.07 -0.02 0.58 -0.75 4.52 4.26 2eogA10 MET 30 HB2 -0.04 0.05 0.14 -0.04 2.15 2.25 2eogA10 MET 30 HB3 0.00 -0.02 0.01 -0.04 2.03 1.97 2eogA10 MET 30 HG2 0.15 -0.01 -0.03 -0.04 2.63 2.70 2eogA10 MET 30 HG3 0.03 -0.04 -0.09 -0.04 2.56 2.42 2eogA10 MET 30 HE3 0.10 -0.02 -0.01 -0.04 2.10 2.13 2eogA10 ARG 31 H -0.09 0.63 -0.16 -0.55 8.46 8.28 2eogA10 ARG 31 HA -0.05 0.03 0.26 -0.75 4.34 3.83 2eogA10 ARG 31 HB2 -0.05 0.01 -0.01 -0.04 1.90 1.81 2eogA10 ARG 31 HB3 -0.06 -0.03 -0.00 -0.04 1.80 1.66 2eogA10 ARG 31 HG2 -0.08 0.14 -0.21 -0.04 1.67 1.48 2eogA10 ARG 31 HG3 -0.08 -0.00 -0.27 -0.04 1.67 1.28 2eogA10 ARG 31 HD2 -0.05 -0.10 0.05 -0.04 3.22 3.08 2eogA10 ARG 31 HD3 -0.04 0.02 0.04 -0.04 3.22 3.20 2eogA10 THR 32 H -0.18 0.15 -0.74 -0.55 8.28 6.96 2eogA10 THR 32 HA -0.08 0.16 0.47 -0.75 4.39 4.19 2eogA10 THR 32 HB -0.15 0.00 -0.01 -0.04 4.32 4.12 2eogA10 THR 32 HG23 -0.43 0.03 -0.10 -0.04 1.22 0.68 2eogA10 HIS 33 H -0.22 0.11 -0.05 -0.55 8.41 7.71 2eogA10 HIS 33 HA -0.05 0.03 0.42 -0.75 4.63 4.27 2eogA10 HIS 33 HB2 -0.11 0.01 0.24 -0.04 3.26 3.37 2eogA10 HIS 33 HB3 -0.04 -0.04 0.02 -0.04 3.20 3.11 2eogA10 HIS 33 HD2 -0.12 -0.03 -0.04 -0.04 6.97 6.73 2eogA10 HIS 33 HE1 0.04 0.05 -0.06 -0.04 7.75 7.74 2eogA10 THR 34 H 0.02 0.68 -0.27 -0.55 8.28 8.16 2eogA10 THR 34 HA 0.02 0.02 0.53 -0.75 4.39 4.20 2eogA10 THR 34 HB 0.00 -0.05 0.17 -0.04 4.32 4.39 2eogA10 THR 34 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 2eogA10 GLY 35 H 0.02 0.35 -0.80 -0.55 8.43 7.46 2eogA10 GLY 35 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 2eogA10 GLY 35 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 2eogA10 GLU 36 H -0.01 0.08 0.03 -0.55 8.60 8.15 2eogA10 GLU 36 HA -0.02 0.29 0.94 -0.75 4.29 4.75 2eogA10 GLU 36 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.02 2eogA10 GLU 36 HB3 -0.01 -0.07 0.20 -0.04 1.99 2.07 2eogA10 GLU 36 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.18 2eogA10 GLU 36 HG3 -0.02 0.05 -0.10 -0.04 2.34 2.23 2eogA10 LYS 37 H -0.01 0.23 -0.05 -0.55 8.42 8.03 2eogA10 LYS 37 HA -0.01 0.06 0.56 -0.75 4.32 4.17 2eogA10 LYS 37 HB2 -0.01 0.00 0.08 -0.04 1.87 1.91 2eogA10 LYS 37 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 2eogA10 LYS 37 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.49 2eogA10 LYS 37 HG3 -0.01 0.16 -0.09 -0.04 1.46 1.47 2eogA10 LYS 37 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 2eogA10 LYS 37 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2eogA10 LYS 37 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 2eogA10 LYS 37 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2eogA10 PRO 38 HA -0.01 0.11 0.38 -0.51 4.44 4.41 2eogA10 PRO 38 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.21 2eogA10 PRO 38 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2eogA10 PRO 38 HG2 -0.00 -0.01 -0.02 -0.04 2.03 1.96 2eogA10 PRO 38 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2eogA10 PRO 38 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 2eogA10 PRO 38 HD3 -0.01 0.19 0.23 -0.04 3.65 4.03 2eogA10 SER 39 H -0.01 0.16 0.07 -0.55 8.46 8.13 2eogA10 SER 39 HA -0.01 0.11 0.79 -0.75 4.49 4.63 2eogA10 SER 39 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 2eogA10 SER 39 HB3 -0.01 0.09 -0.17 -0.04 3.93 3.80 2eogA10 GLY 40 H -0.00 0.12 0.06 -0.55 8.43 8.06 2eogA10 GLY 40 HA2 -0.00 0.23 0.79 -0.51 4.01 4.51 2eogA10 GLY 40 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.84 2eogA10 PRO 41 HA -0.00 0.19 0.46 -0.51 4.44 4.57 2eogA10 PRO 41 HB2 -0.00 0.05 0.01 -0.04 2.28 2.29 2eogA10 PRO 41 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 2eogA10 PRO 41 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 2eogA10 PRO 41 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2eogA10 PRO 41 HD2 -0.00 0.06 0.24 -0.04 3.68 3.93 2eogA10 PRO 41 HD3 -0.00 0.18 0.21 -0.04 3.65 3.99 2eogA10 SER 42 H -0.00 0.02 -0.32 -0.55 8.46 7.60 2eogA10 SER 42 HA -0.00 0.04 0.29 -0.75 4.49 4.07 2eogA10 SER 42 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2eogA10 SER 42 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2eogA10 SER 43 H -0.00 0.15 -0.74 -0.55 8.46 7.32 2eogA10 SER 43 HA -0.00 0.08 0.75 -0.75 4.49 4.56 2eogA10 SER 43 HB2 -0.00 -0.08 -0.02 -0.04 3.95 3.80 2eogA10 SER 43 HB3 -0.01 0.10 -0.01 -0.04 3.93 3.97 2eogA10 GLY 44 H -0.00 0.06 0.05 -0.55 8.43 7.99 2eogA10 GLY 44 HA2 -0.00 0.29 0.75 -0.51 4.01 4.53 2eogA10 GLY 44 HA3 -0.00 0.04 0.15 -0.51 4.01 3.68