============================================================================= 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 4.040 6.762 -8.080 -99.200 -91.000 PHE 20 1.000 1.898 0.542 -3.395 -99.200 -91.000 TYR 25 0.840 6.858 0.027 -0.645 -99.200 -91.000 HIS 29 0.900 -0.103 -4.254 -3.605 -99.200 -91.000 HIS 33 0.900 -3.596 -7.085 -6.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eogA16 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.59 2eogA16 GLY 1 HA3 0.00 -0.08 0.20 -0.51 4.01 3.62 2eogA16 SER 2 H 0.00 0.18 0.10 -0.55 8.46 8.19 2eogA16 SER 2 HA 0.00 0.17 0.69 -0.75 4.49 4.60 2eogA16 SER 2 HB2 0.00 0.05 -0.24 -0.04 3.95 3.72 2eogA16 SER 2 HB3 0.00 -0.01 -0.09 -0.04 3.93 3.79 2eogA16 SER 3 H 0.00 0.15 0.11 -0.55 8.46 8.18 2eogA16 SER 3 HA -0.00 0.03 0.42 -0.75 4.49 4.19 2eogA16 SER 3 HB2 -0.00 0.00 0.14 -0.04 3.95 4.06 2eogA16 SER 3 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.86 2eogA16 GLY 4 H -0.00 0.14 0.15 -0.55 8.43 8.16 2eogA16 GLY 4 HA2 -0.00 0.15 0.50 -0.51 4.01 4.14 2eogA16 GLY 4 HA3 -0.00 0.01 0.41 -0.51 4.01 3.91 2eogA16 SER 5 H -0.00 0.61 -0.18 -0.55 8.46 8.34 2eogA16 SER 5 HA -0.01 0.16 0.90 -0.75 4.49 4.79 2eogA16 SER 5 HB2 -0.01 0.00 -0.10 -0.04 3.95 3.81 2eogA16 SER 5 HB3 -0.01 -0.01 -0.19 -0.04 3.93 3.68 2eogA16 SER 6 H -0.01 0.18 0.03 -0.55 8.46 8.12 2eogA16 SER 6 HA -0.01 0.15 0.61 -0.75 4.49 4.49 2eogA16 SER 6 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.06 2eogA16 SER 6 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 2eogA16 GLY 7 H -0.01 0.34 0.13 -0.55 8.43 8.34 2eogA16 GLY 7 HA2 -0.01 0.02 0.43 -0.51 4.01 3.94 2eogA16 GLY 7 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 2eogA16 VAL 8 H -0.01 0.13 0.09 -0.55 8.24 7.89 2eogA16 VAL 8 HA -0.01 0.22 0.75 -0.75 4.13 4.33 2eogA16 VAL 8 HB -0.01 0.05 0.05 -0.04 2.12 2.17 2eogA16 VAL 8 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 2eogA16 VAL 8 HG23 -0.01 -0.00 0.07 -0.04 0.95 0.96 2eogA16 LYS 9 H -0.01 0.31 -0.45 -0.55 8.42 7.72 2eogA16 LYS 9 HA -0.01 0.22 0.92 -0.75 4.32 4.69 2eogA16 LYS 9 HB2 0.05 0.03 0.04 -0.04 1.87 1.95 2eogA16 LYS 9 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.71 2eogA16 LYS 9 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 2eogA16 LYS 9 HG3 0.01 0.02 0.00 -0.04 1.46 1.46 2eogA16 LYS 9 HD2 -0.01 -0.12 -0.46 -0.04 1.69 1.05 2eogA16 LYS 9 HD3 -0.01 -0.08 -0.09 -0.04 1.68 1.47 2eogA16 LYS 9 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.84 2eogA16 LYS 9 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.85 2eogA16 PRO 10 HA -0.20 0.10 0.42 -0.51 4.44 4.25 2eogA16 PRO 10 HB2 -0.88 -0.00 -0.01 -0.04 2.28 1.35 2eogA16 PRO 10 HB3 -0.25 0.02 0.10 -0.04 2.02 1.85 2eogA16 PRO 10 HG2 -0.20 0.07 0.07 -0.04 2.03 1.93 2eogA16 PRO 10 HG3 -0.09 0.05 0.10 -0.04 2.03 2.05 2eogA16 PRO 10 HD2 0.02 0.09 0.26 -0.04 3.68 4.01 2eogA16 PRO 10 HD3 -0.04 0.17 0.18 -0.04 3.65 3.92 2eogA16 TYR 11 H 0.01 0.11 -0.18 -0.55 8.29 7.68 2eogA16 TYR 11 HA 0.05 0.22 0.92 -0.75 4.56 5.00 2eogA16 TYR 11 HB2 0.15 0.05 0.08 -0.04 3.06 3.30 2eogA16 TYR 11 HB3 0.07 -0.07 0.06 -0.04 2.98 3.01 2eogA16 TYR 11 HD2 0.04 0.16 -0.06 -0.04 7.15 7.25 2eogA16 TYR 11 HE2 0.03 0.04 -0.11 -0.04 6.85 6.77 2eogA16 GLY 12 H 0.21 0.21 0.11 -0.55 8.43 8.42 2eogA16 GLY 12 HA2 0.19 0.09 0.71 -0.51 4.01 4.49 2eogA16 GLY 12 HA3 0.10 0.10 0.29 -0.51 4.01 4.00 2eogA16 CYS 13 H 0.22 0.74 0.34 -0.55 8.50 9.25 2eogA16 CYS 13 HA 0.17 0.11 0.64 -0.75 4.58 4.75 2eogA16 CYS 13 HB2 0.44 0.09 0.08 -0.04 2.97 3.54 2eogA16 CYS 13 HB3 0.21 -0.17 0.28 -0.04 2.97 3.26 2eogA16 SER 14 H 0.07 0.20 0.16 -0.55 8.46 8.34 2eogA16 SER 14 HA 0.03 0.22 0.79 -0.75 4.49 4.78 2eogA16 SER 14 HB2 0.03 0.05 0.04 -0.04 3.95 4.02 2eogA16 SER 14 HB3 0.01 0.00 0.17 -0.04 3.93 4.07 2eogA16 GLU 15 H 0.03 -0.14 -0.40 -0.55 8.60 7.54 2eogA16 GLU 15 HA -0.11 0.29 0.89 -0.75 4.29 4.61 2eogA16 GLU 15 HB2 -0.45 -0.15 0.02 -0.04 2.09 1.47 2eogA16 GLU 15 HB3 -0.93 0.08 -0.05 -0.04 1.99 1.04 2eogA16 GLU 15 HG2 -0.21 0.12 0.04 -0.04 2.34 2.25 2eogA16 GLU 15 HG3 -0.19 -0.08 -0.21 -0.04 2.34 1.83 2eogA16 CYS 16 H 0.12 -0.20 0.07 -0.55 8.50 7.94 2eogA16 CYS 16 HA 0.08 0.30 0.94 -0.75 4.58 5.15 2eogA16 CYS 16 HB2 0.15 0.07 -0.03 -0.04 2.97 3.12 2eogA16 CYS 16 HB3 0.33 0.05 -0.06 -0.04 2.97 3.26 2eogA16 GLY 17 H 0.11 -0.16 0.11 -0.55 8.43 7.94 2eogA16 GLY 17 HA2 0.03 0.13 0.37 -0.51 4.01 4.03 2eogA16 GLY 17 HA3 0.02 0.26 0.99 -0.51 4.01 4.76 2eogA16 LYS 18 H 0.03 0.15 0.33 -0.55 8.42 8.38 2eogA16 LYS 18 HA -0.16 0.22 0.75 -0.75 4.32 4.38 2eogA16 LYS 18 HB2 -0.28 -0.11 0.00 -0.04 1.87 1.45 2eogA16 LYS 18 HB3 -0.57 0.07 0.12 -0.04 1.79 1.37 2eogA16 LYS 18 HG2 -0.15 0.20 0.04 -0.04 1.46 1.52 2eogA16 LYS 18 HG3 -0.09 -0.09 -0.37 -0.04 1.46 0.88 2eogA16 LYS 18 HD2 -0.36 -0.03 -0.03 -0.04 1.69 1.23 2eogA16 LYS 18 HD3 -0.24 0.01 0.02 -0.04 1.68 1.43 2eogA16 LYS 18 HE2 -0.05 0.06 -0.06 -0.04 2.99 2.90 2eogA16 LYS 18 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2eogA16 ALA 19 H -0.45 0.24 0.20 -0.55 8.40 7.84 2eogA16 ALA 19 HA 0.05 0.13 0.83 -0.75 4.34 4.60 2eogA16 ALA 19 HB3 -0.06 0.05 -0.01 -0.04 1.41 1.35 2eogA16 PHE 20 H 0.24 0.34 0.05 -0.55 8.34 8.42 2eogA16 PHE 20 HA -0.22 0.10 0.72 -0.75 4.62 4.47 2eogA16 PHE 20 HB2 -0.09 0.16 0.06 -0.04 3.15 3.24 2eogA16 PHE 20 HB3 -0.23 -0.11 0.02 -0.04 3.06 2.69 2eogA16 PHE 20 HD2 -0.29 -0.05 -0.30 -0.04 7.28 6.60 2eogA16 PHE 20 HE2 -0.06 0.00 -0.18 -0.04 7.38 7.10 2eogA16 PHE 20 HZ -0.64 -0.00 -0.09 -0.04 7.32 6.54 2eogA16 ARG 21 H 0.00 0.16 0.14 -0.55 8.46 8.21 2eogA16 ARG 21 HA 0.13 0.11 0.47 -0.75 4.34 4.30 2eogA16 ARG 21 HB2 0.04 0.04 0.13 -0.04 1.90 2.06 2eogA16 ARG 21 HB3 0.08 -0.05 0.11 -0.04 1.80 1.91 2eogA16 ARG 21 HG2 0.07 0.00 -0.01 -0.04 1.67 1.69 2eogA16 ARG 21 HG3 0.10 0.00 -0.06 -0.04 1.67 1.67 2eogA16 ARG 21 HD2 0.06 0.02 0.11 -0.04 3.22 3.37 2eogA16 ARG 21 HD3 0.04 0.01 0.05 -0.04 3.22 3.27 2eogA16 SER 22 H 0.15 -0.04 -0.22 -0.55 8.46 7.81 2eogA16 SER 22 HA 0.09 0.30 0.87 -0.75 4.49 5.00 2eogA16 SER 22 HB2 0.18 -0.02 0.01 -0.04 3.95 4.08 2eogA16 SER 22 HB3 0.03 -0.16 0.07 -0.04 3.93 3.83 2eogA16 LYS 23 H -0.13 0.15 0.13 -0.55 8.42 8.01 2eogA16 LYS 23 HA -1.01 0.22 0.63 -0.75 4.32 3.41 2eogA16 LYS 23 HB2 -0.18 0.09 0.10 -0.04 1.87 1.84 2eogA16 LYS 23 HB3 -0.12 -0.10 0.19 -0.04 1.79 1.71 2eogA16 LYS 23 HG2 -0.19 -0.04 -0.14 -0.04 1.46 1.05 2eogA16 LYS 23 HG3 -0.11 0.07 0.00 -0.04 1.46 1.38 2eogA16 LYS 23 HD2 0.04 0.04 0.01 -0.04 1.69 1.74 2eogA16 LYS 23 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 2eogA16 LYS 23 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2eogA16 LYS 23 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 2eogA16 SER 24 H -0.10 0.15 0.11 -0.55 8.46 8.07 2eogA16 SER 24 HA -0.08 0.10 0.32 -0.75 4.49 4.07 2eogA16 SER 24 HB2 -0.05 0.05 0.13 -0.04 3.95 4.04 2eogA16 SER 24 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.85 2eogA16 TYR 25 H 0.03 -0.04 -0.62 -0.55 8.29 7.11 2eogA16 TYR 25 HA -0.01 0.08 0.27 -0.75 4.56 4.15 2eogA16 TYR 25 HB2 0.02 -0.09 -0.05 -0.04 3.06 2.91 2eogA16 TYR 25 HB3 0.12 0.05 -0.08 -0.04 2.98 3.03 2eogA16 TYR 25 HD2 0.15 -0.04 -0.05 -0.04 7.15 7.17 2eogA16 TYR 25 HE2 0.10 0.03 -0.02 -0.04 6.85 6.92 2eogA16 LEU 26 H -0.28 0.28 -0.23 -0.55 8.37 7.59 2eogA16 LEU 26 HA -2.57 -0.01 0.26 -0.75 4.35 1.27 2eogA16 LEU 26 HB2 -0.71 -0.01 0.07 -0.04 1.64 0.94 2eogA16 LEU 26 HB3 -0.43 0.18 0.16 -0.04 1.64 1.51 2eogA16 LEU 26 HG -0.25 0.02 -0.35 -0.04 1.64 1.02 2eogA16 LEU 26 HD13 -0.34 -0.03 -0.12 -0.04 0.93 0.40 2eogA16 LEU 26 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.78 2eogA16 ILE 27 H -0.22 0.30 -0.22 -0.55 8.25 7.56 2eogA16 ILE 27 HA -0.09 -0.00 0.34 -0.75 4.18 3.67 2eogA16 ILE 27 HB -0.07 0.13 0.15 -0.04 1.89 2.05 2eogA16 ILE 27 HG12 -0.06 0.01 0.00 -0.04 1.49 1.40 2eogA16 ILE 27 HG13 -0.12 -0.01 -0.01 -0.04 1.21 1.03 2eogA16 ILE 27 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 2eogA16 ILE 27 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 2eogA16 ILE 28 H -0.05 0.50 -0.06 -0.55 8.25 8.09 2eogA16 ILE 28 HA -0.01 -0.01 0.33 -0.75 4.18 3.73 2eogA16 ILE 28 HB 0.08 0.16 0.11 -0.04 1.89 2.21 2eogA16 ILE 28 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.41 2eogA16 ILE 28 HG13 -0.05 0.17 0.08 -0.04 1.21 1.37 2eogA16 ILE 28 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 2eogA16 ILE 28 HD13 -0.15 -0.05 -0.08 -0.04 0.88 0.56 2eogA16 HIS 29 H 0.10 0.41 -0.50 -0.55 8.41 7.88 2eogA16 HIS 29 HA 0.08 0.03 0.52 -0.75 4.63 4.50 2eogA16 HIS 29 HB2 0.39 -0.05 0.04 -0.04 3.26 3.61 2eogA16 HIS 29 HB3 0.00 0.21 0.18 -0.04 3.20 3.55 2eogA16 HIS 29 HD2 0.23 -0.01 -0.07 -0.04 6.97 7.07 2eogA16 HIS 29 HE1 0.05 0.02 -0.07 -0.04 7.75 7.71 2eogA16 MET 30 H -0.01 0.56 0.15 -0.55 8.47 8.63 2eogA16 MET 30 HA -0.08 -0.10 0.33 -0.75 4.52 3.91 2eogA16 MET 30 HB2 -0.03 0.14 0.14 -0.04 2.15 2.35 2eogA16 MET 30 HB3 0.01 -0.05 0.03 -0.04 2.03 1.98 2eogA16 MET 30 HG2 -0.03 0.18 -0.10 -0.04 2.63 2.64 2eogA16 MET 30 HG3 -0.00 -0.03 -0.04 -0.04 2.56 2.44 2eogA16 MET 30 HE3 0.05 0.01 -0.00 -0.04 2.10 2.12 2eogA16 ARG 31 H -0.07 0.43 -0.62 -0.55 8.46 7.64 2eogA16 ARG 31 HA -0.04 0.01 0.29 -0.75 4.34 3.84 2eogA16 ARG 31 HB2 -0.06 0.06 0.12 -0.04 1.90 1.98 2eogA16 ARG 31 HB3 -0.04 -0.02 -0.00 -0.04 1.80 1.69 2eogA16 ARG 31 HG2 -0.03 -0.09 -0.02 -0.04 1.67 1.49 2eogA16 ARG 31 HG3 -0.03 0.11 0.00 -0.04 1.67 1.71 2eogA16 ARG 31 HD2 -0.02 -0.14 0.04 -0.04 3.22 3.06 2eogA16 ARG 31 HD3 -0.02 0.05 0.08 -0.04 3.22 3.29 2eogA16 THR 32 H -0.17 0.29 -0.14 -0.55 8.28 7.71 2eogA16 THR 32 HA -0.09 0.01 0.24 -0.75 4.39 3.79 2eogA16 THR 32 HB -0.20 -0.04 -0.05 -0.04 4.32 4.00 2eogA16 THR 32 HG23 -0.10 0.00 0.07 -0.04 1.22 1.15 2eogA16 HIS 33 H -0.41 0.11 -0.22 -0.55 8.41 7.35 2eogA16 HIS 33 HA -0.04 -0.04 0.34 -0.75 4.63 4.14 2eogA16 HIS 33 HB2 -0.07 0.11 0.17 -0.04 3.26 3.42 2eogA16 HIS 33 HB3 -0.03 -0.05 -0.00 -0.04 3.20 3.08 2eogA16 HIS 33 HD2 -0.11 -0.05 -0.01 -0.04 6.97 6.76 2eogA16 HIS 33 HE1 0.06 0.04 -0.13 -0.04 7.75 7.67 2eogA16 THR 34 H 0.04 0.46 -0.08 -0.55 8.28 8.15 2eogA16 THR 34 HA 0.02 -0.06 0.59 -0.75 4.39 4.19 2eogA16 THR 34 HB 0.02 -0.09 0.04 -0.04 4.32 4.24 2eogA16 THR 34 HG23 -0.01 0.05 0.02 -0.04 1.22 1.23 2eogA16 GLY 35 H 0.01 0.03 0.26 -0.55 8.43 8.19 2eogA16 GLY 35 HA2 -0.00 -0.07 0.30 -0.51 4.01 3.73 2eogA16 GLY 35 HA3 -0.01 0.20 0.88 -0.51 4.01 4.57 2eogA16 GLU 36 H 0.01 -0.07 0.21 -0.55 8.60 8.20 2eogA16 GLU 36 HA 0.00 0.11 0.49 -0.75 4.29 4.15 2eogA16 GLU 36 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 2eogA16 GLU 36 HB3 0.02 0.06 0.17 -0.04 1.99 2.19 2eogA16 GLU 36 HG2 0.01 -0.12 0.11 -0.04 2.34 2.30 2eogA16 GLU 36 HG3 0.01 0.12 -0.18 -0.04 2.34 2.24 2eogA16 LYS 37 H 0.00 0.07 0.14 -0.55 8.42 8.08 2eogA16 LYS 37 HA -0.00 0.12 0.44 -0.75 4.32 4.13 2eogA16 LYS 37 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 2eogA16 LYS 37 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.69 2eogA16 LYS 37 HG2 0.00 0.04 -0.13 -0.04 1.46 1.33 2eogA16 LYS 37 HG3 0.00 -0.18 -0.15 -0.04 1.46 1.09 2eogA16 LYS 37 HD2 -0.00 0.05 0.06 -0.04 1.69 1.76 2eogA16 LYS 37 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2eogA16 LYS 37 HE2 -0.00 0.10 0.07 -0.04 2.99 3.13 2eogA16 LYS 37 HE3 -0.00 -0.06 0.08 -0.04 2.99 2.97 2eogA16 PRO 38 HA 0.00 0.09 0.43 -0.51 4.44 4.45 2eogA16 PRO 38 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 2eogA16 PRO 38 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2eogA16 PRO 38 HG2 -0.00 -0.02 0.15 -0.04 2.03 2.12 2eogA16 PRO 38 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 2eogA16 PRO 38 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 2eogA16 PRO 38 HD3 -0.00 0.24 0.21 -0.04 3.65 4.06 2eogA16 SER 39 H 0.00 0.18 -0.04 -0.55 8.46 8.05 2eogA16 SER 39 HA 0.00 0.15 0.80 -0.75 4.49 4.68 2eogA16 SER 39 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 2eogA16 SER 39 HB3 0.00 0.03 -0.14 -0.04 3.93 3.78 2eogA16 GLY 40 H 0.00 0.17 -0.08 -0.55 8.43 7.97 2eogA16 GLY 40 HA2 0.00 0.17 0.62 -0.51 4.01 4.29 2eogA16 GLY 40 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 2eogA16 PRO 41 HA 0.00 0.04 0.47 -0.51 4.44 4.44 2eogA16 PRO 41 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2eogA16 PRO 41 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2eogA16 PRO 41 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 2eogA16 PRO 41 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 2eogA16 PRO 41 HD2 0.00 0.16 0.03 -0.04 3.68 3.83 2eogA16 PRO 41 HD3 0.00 0.05 -0.03 -0.04 3.65 3.63 2eogA16 SER 42 H 0.00 0.22 0.20 -0.55 8.46 8.34 2eogA16 SER 42 HA 0.00 0.09 0.72 -0.75 4.49 4.54 2eogA16 SER 42 HB2 0.00 0.04 -0.00 -0.04 3.95 3.95 2eogA16 SER 42 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.82 2eogA16 SER 43 H 0.00 0.22 0.16 -0.55 8.46 8.29 2eogA16 SER 43 HA 0.00 0.21 0.91 -0.75 4.49 4.86 2eogA16 SER 43 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2eogA16 SER 43 HB3 0.00 0.00 -0.12 -0.04 3.93 3.77 2eogA16 GLY 44 H 0.00 0.21 0.06 -0.55 8.43 8.16 2eogA16 GLY 44 HA2 0.00 0.27 0.78 -0.51 4.01 4.55 2eogA16 GLY 44 HA3 0.00 0.06 0.16 -0.51 4.01 3.73