============================================================================= 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. HIS 12 0.900 -0.104 2.560 3.658 -99.200 -91.000 PHE 16 1.000 -5.188 -6.240 4.785 -99.200 -91.000 TYR 27 0.840 8.843 8.525 -3.957 -99.200 -91.000 PHE 31 1.000 6.609 -5.418 -7.846 -99.200 -91.000 TYR 32 0.840 12.896 -0.929 -10.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA7 MET 1 HA 0.00 -0.02 0.18 -0.75 4.52 3.93 2baiA7 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.13 2baiA7 MET 1 HB3 0.00 -0.02 -0.05 -0.04 2.03 1.92 2baiA7 MET 1 HG2 0.00 0.02 -0.00 -0.04 2.63 2.60 2baiA7 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 2baiA7 MET 1 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 2baiA7 ALA 2 H 0.00 0.16 -0.05 -0.55 8.40 7.96 2baiA7 ALA 2 HA 0.00 0.09 0.41 -0.75 4.34 4.08 2baiA7 ALA 2 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 2baiA7 THR 3 H 0.00 0.17 0.08 -0.55 8.28 7.98 2baiA7 THR 3 HA 0.00 0.10 0.81 -0.75 4.39 4.55 2baiA7 THR 3 HB 0.00 0.01 0.08 -0.04 4.32 4.37 2baiA7 THR 3 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 2baiA7 THR 4 H 0.01 0.07 0.17 -0.55 8.28 7.98 2baiA7 THR 4 HA 0.00 0.07 0.44 -0.75 4.39 4.16 2baiA7 THR 4 HB 0.01 -0.03 0.16 -0.04 4.32 4.43 2baiA7 THR 4 HG23 0.02 0.03 -0.12 -0.04 1.22 1.12 2baiA7 MET 5 H 0.01 0.13 0.18 -0.55 8.47 8.25 2baiA7 MET 5 HA 0.01 0.24 0.91 -0.75 4.52 4.93 2baiA7 MET 5 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.08 2baiA7 MET 5 HB3 0.01 -0.04 -0.02 -0.04 2.03 1.93 2baiA7 MET 5 HG2 0.01 0.01 -0.07 -0.04 2.63 2.53 2baiA7 MET 5 HG3 0.01 0.11 -0.34 -0.04 2.56 2.29 2baiA7 MET 5 HE3 0.00 0.02 -0.05 -0.04 2.10 2.04 2baiA7 GLU 6 H 0.01 0.20 0.04 -0.55 8.60 8.31 2baiA7 GLU 6 HA 0.03 0.21 1.02 -0.75 4.29 4.80 2baiA7 GLU 6 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 2baiA7 GLU 6 HB3 0.02 -0.00 0.18 -0.04 1.99 2.15 2baiA7 GLU 6 HG2 0.02 -0.00 0.01 -0.04 2.34 2.32 2baiA7 GLU 6 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2baiA7 GLN 7 H 0.03 0.38 -0.02 -0.55 8.47 8.31 2baiA7 GLN 7 HA 0.02 0.08 0.35 -0.75 4.36 4.06 2baiA7 GLN 7 HB2 0.01 -0.09 0.16 -0.04 2.15 2.19 2baiA7 GLN 7 HB3 0.01 0.24 -0.12 -0.04 2.02 2.11 2baiA7 GLN 7 HG2 0.01 -0.09 -0.37 -0.04 2.40 1.91 2baiA7 GLN 7 HG3 0.01 0.07 -0.52 -0.04 2.39 1.91 2baiA7 GLN 7 HE21 0.01 0.01 -0.16 -0.04 6.97 6.79 2baiA7 GLN 7 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 2baiA7 GLU 8 H 0.01 0.20 0.03 -0.55 8.60 8.30 2baiA7 GLU 8 HA 0.02 -0.10 0.13 -0.75 4.29 3.58 2baiA7 GLU 8 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 2baiA7 GLU 8 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 2baiA7 GLU 8 HG2 0.00 -0.11 0.03 -0.04 2.34 2.22 2baiA7 GLU 8 HG3 0.01 0.07 0.07 -0.04 2.34 2.44 2baiA7 ILE 9 H 0.02 0.32 0.35 -0.55 8.25 8.39 2baiA7 ILE 9 HA 0.02 0.08 0.78 -0.75 4.18 4.31 2baiA7 ILE 9 HB 0.00 0.00 0.07 -0.04 1.89 1.92 2baiA7 ILE 9 HG12 0.01 -0.07 -0.15 -0.04 1.49 1.24 2baiA7 ILE 9 HG13 0.02 -0.17 -0.62 -0.04 1.21 0.39 2baiA7 ILE 9 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 2baiA7 ILE 9 HD13 0.02 -0.01 0.25 -0.04 0.88 1.10 2baiA7 CYS 10 H 0.03 -0.15 0.22 -0.55 8.50 8.05 2baiA7 CYS 10 HA -0.03 0.28 0.91 -0.75 4.58 4.98 2baiA7 CYS 10 HB2 0.02 0.07 -0.61 -0.04 2.97 2.40 2baiA7 CYS 10 HB3 0.16 -0.30 -0.00 -0.04 2.97 2.79 2baiA7 ALA 11 H 0.08 0.18 0.11 -0.55 8.40 8.22 2baiA7 ALA 11 HA -0.08 0.19 0.45 -0.75 4.34 4.14 2baiA7 ALA 11 HB3 -0.25 0.02 0.10 -0.04 1.41 1.25 2baiA7 HIS 12 H 0.26 -0.35 -0.83 -0.55 8.41 6.94 2baiA7 HIS 12 HA -0.01 0.29 0.87 -0.75 4.63 5.02 2baiA7 HIS 12 HB2 0.00 -0.02 -0.13 -0.04 3.26 3.08 2baiA7 HIS 12 HB3 -0.00 0.11 -0.06 -0.04 3.20 3.21 2baiA7 HIS 12 HD2 -0.05 -0.27 -0.04 -0.04 6.97 6.57 2baiA7 HIS 12 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.66 2baiA7 SER 13 H 0.13 -0.36 0.00 -0.55 8.46 7.69 2baiA7 SER 13 HA 0.04 0.08 0.27 -0.75 4.49 4.13 2baiA7 SER 13 HB2 0.07 0.01 -0.18 -0.04 3.95 3.82 2baiA7 SER 13 HB3 0.05 0.01 0.28 -0.04 3.93 4.23 2baiA7 MET 14 H 0.05 -0.22 0.14 -0.55 8.47 7.90 2baiA7 MET 14 HA 0.02 0.31 0.52 -0.75 4.52 4.61 2baiA7 MET 14 HB2 -0.02 -0.00 -0.37 -0.04 2.15 1.72 2baiA7 MET 14 HB3 -0.03 -0.02 -0.14 -0.04 2.03 1.79 2baiA7 MET 14 HG2 -0.01 -0.18 0.12 -0.04 2.63 2.52 2baiA7 MET 14 HG3 0.01 0.30 0.12 -0.04 2.56 2.96 2baiA7 MET 14 HE3 -0.01 0.02 -0.30 -0.04 2.10 1.77 2baiA7 THR 15 H -0.01 0.20 0.08 -0.55 8.28 8.01 2baiA7 THR 15 HA 0.03 0.27 0.85 -0.75 4.39 4.79 2baiA7 THR 15 HB 0.03 -0.10 -0.01 -0.04 4.32 4.19 2baiA7 THR 15 HG23 0.03 0.12 -0.24 -0.04 1.22 1.09 2baiA7 PHE 16 H 0.17 0.29 0.15 -0.55 8.34 8.40 2baiA7 PHE 16 HA 0.01 0.08 0.38 -0.75 4.62 4.34 2baiA7 PHE 16 HB2 -0.00 0.06 0.21 -0.04 3.15 3.38 2baiA7 PHE 16 HB3 -0.01 0.01 0.08 -0.04 3.06 3.09 2baiA7 PHE 16 HD2 0.00 0.00 0.03 -0.04 7.28 7.27 2baiA7 PHE 16 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 2baiA7 PHE 16 HZ 0.01 0.03 0.02 -0.04 7.32 7.33 2baiA7 GLU 17 H 0.13 0.08 -0.19 -0.55 8.60 8.08 2baiA7 GLU 17 HA 0.07 0.15 0.46 -0.75 4.29 4.22 2baiA7 GLU 17 HB2 -0.02 0.04 -0.07 -0.04 2.09 2.00 2baiA7 GLU 17 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 2baiA7 GLU 17 HG2 0.03 -0.11 0.03 -0.04 2.34 2.25 2baiA7 GLU 17 HG3 -0.02 0.08 0.01 -0.04 2.34 2.38 2baiA7 GLU 18 H 0.02 0.06 -0.42 -0.55 8.60 7.72 2baiA7 GLU 18 HA -0.03 0.22 0.73 -0.75 4.29 4.45 2baiA7 GLU 18 HB2 -0.03 -0.21 0.11 -0.04 2.09 1.92 2baiA7 GLU 18 HB3 -0.05 0.14 0.15 -0.04 1.99 2.19 2baiA7 GLU 18 HG2 -0.02 -0.17 0.05 -0.04 2.34 2.16 2baiA7 GLU 18 HG3 -0.05 0.08 0.04 -0.04 2.34 2.37 2baiA7 CYS 19 H 0.02 0.37 -0.50 -0.55 8.50 7.85 2baiA7 CYS 19 HA -0.25 -0.10 0.34 -0.75 4.58 3.82 2baiA7 CYS 19 HB2 -0.05 -0.10 0.10 -0.04 2.97 2.89 2baiA7 CYS 19 HB3 0.04 0.21 0.14 -0.04 2.97 3.32 2baiA7 PRO 20 HA -0.03 0.10 0.48 -0.51 4.44 4.47 2baiA7 PRO 20 HB2 0.01 0.03 0.05 -0.04 2.28 2.32 2baiA7 PRO 20 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2baiA7 PRO 20 HG2 0.01 0.12 0.06 -0.04 2.03 2.18 2baiA7 PRO 20 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 2baiA7 PRO 20 HD2 -0.01 -0.04 -0.57 -0.04 3.68 3.02 2baiA7 PRO 20 HD3 0.04 0.25 0.02 -0.04 3.65 3.92 2baiA7 LYS 21 H -0.08 0.41 -0.82 -0.55 8.42 7.38 2baiA7 LYS 21 HA 0.00 0.10 0.83 -0.75 4.32 4.50 2baiA7 LYS 21 HB2 -0.02 0.16 0.19 -0.04 1.87 2.16 2baiA7 LYS 21 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 2baiA7 LYS 21 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 2baiA7 LYS 21 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2baiA7 LYS 21 HD2 0.15 0.04 0.09 -0.04 1.69 1.92 2baiA7 LYS 21 HD3 0.13 -0.05 0.03 -0.04 1.68 1.74 2baiA7 LYS 21 HE2 -0.07 -0.09 0.08 -0.04 2.99 2.88 2baiA7 LYS 21 HE3 0.12 0.12 0.17 -0.04 2.99 3.36 2baiA7 CYS 22 H -0.22 0.28 -0.13 -0.55 8.50 7.89 2baiA7 CYS 22 HA -0.07 0.11 0.21 -0.75 4.58 4.08 2baiA7 CYS 22 HB2 -0.91 0.11 0.05 -0.04 2.97 2.18 2baiA7 CYS 22 HB3 -0.17 0.00 -0.07 -0.04 2.97 2.69 2baiA7 SER 23 H -0.08 0.10 -0.44 -0.55 8.46 7.49 2baiA7 SER 23 HA 0.01 0.19 0.64 -0.75 4.49 4.56 2baiA7 SER 23 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.91 2baiA7 SER 23 HB3 0.00 0.04 -0.05 -0.04 3.93 3.89 2baiA7 ALA 24 H -0.01 0.12 -0.22 -0.55 8.40 7.74 2baiA7 ALA 24 HA 0.01 0.03 0.35 -0.75 4.34 3.97 2baiA7 ALA 24 HB3 0.03 0.08 0.24 -0.04 1.41 1.71 2baiA7 LEU 25 H 0.04 0.46 -0.07 -0.55 8.37 8.26 2baiA7 LEU 25 HA 0.07 0.11 0.53 -0.75 4.35 4.30 2baiA7 LEU 25 HB2 0.10 0.06 0.04 -0.04 1.64 1.80 2baiA7 LEU 25 HB3 0.15 -0.10 -0.04 -0.04 1.64 1.60 2baiA7 LEU 25 HG 0.10 0.06 -0.03 -0.04 1.64 1.72 2baiA7 LEU 25 HD13 0.14 -0.04 -0.21 -0.04 0.93 0.78 2baiA7 LEU 25 HD23 0.17 0.00 -0.01 -0.04 0.89 1.01 2baiA7 GLN 26 H 0.00 -0.01 -0.92 -0.55 8.47 7.00 2baiA7 GLN 26 HA -0.04 0.12 0.42 -0.75 4.36 4.10 2baiA7 GLN 26 HB2 -0.08 0.22 -0.09 -0.04 2.15 2.16 2baiA7 GLN 26 HB3 -0.23 0.05 -0.02 -0.04 2.02 1.78 2baiA7 GLN 26 HG2 -0.10 -0.02 0.17 -0.04 2.40 2.41 2baiA7 GLN 26 HG3 -0.08 -0.05 0.07 -0.04 2.39 2.29 2baiA7 GLN 26 HE21 -0.16 0.05 0.00 -0.04 6.97 6.82 2baiA7 GLN 26 HE22 -0.21 -0.06 0.02 -0.04 7.69 7.40 2baiA7 TYR 27 H 0.11 0.01 -0.65 -0.55 8.29 7.20 2baiA7 TYR 27 HA 0.02 0.21 0.81 -0.75 4.56 4.85 2baiA7 TYR 27 HB2 0.02 0.08 -0.12 -0.04 3.06 3.00 2baiA7 TYR 27 HB3 0.02 -0.28 -0.03 -0.04 2.98 2.66 2baiA7 TYR 27 HD2 0.01 -0.03 0.07 -0.04 7.15 7.15 2baiA7 TYR 27 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 2baiA7 ARG 28 H 0.24 0.18 0.10 -0.55 8.46 8.43 2baiA7 ARG 28 HA 0.09 0.12 0.26 -0.75 4.34 4.07 2baiA7 ARG 28 HB2 0.06 0.06 0.11 -0.04 1.90 2.09 2baiA7 ARG 28 HB3 0.08 0.03 0.10 -0.04 1.80 1.97 2baiA7 ARG 28 HG2 0.07 -0.01 0.06 -0.04 1.67 1.76 2baiA7 ARG 28 HG3 0.05 -0.05 -0.12 -0.04 1.67 1.51 2baiA7 ARG 28 HD2 0.03 0.04 -0.05 -0.04 3.22 3.20 2baiA7 ARG 28 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 2baiA7 ASN 29 H 0.13 -0.07 -0.68 -0.55 8.53 7.36 2baiA7 ASN 29 HA 0.05 0.08 0.28 -0.75 4.76 4.42 2baiA7 ASN 29 HB2 0.12 0.00 -0.02 -0.04 2.88 2.94 2baiA7 ASN 29 HB3 0.11 -0.14 -0.05 -0.04 2.79 2.67 2baiA7 ASN 29 HD21 0.07 -0.08 -0.16 -0.04 7.03 6.82 2baiA7 ASN 29 HD22 0.02 0.03 -0.05 -0.04 7.74 7.69 2baiA7 GLY 30 H 0.13 0.08 -0.13 -0.55 8.43 7.95 2baiA7 GLY 30 HA2 0.09 -0.00 0.20 -0.51 4.01 3.78 2baiA7 GLY 30 HA3 0.08 0.23 0.70 -0.51 4.01 4.52 2baiA7 PHE 31 H 0.19 0.23 -0.45 -0.55 8.34 7.75 2baiA7 PHE 31 HA 0.06 0.03 0.48 -0.75 4.62 4.44 2baiA7 PHE 31 HB2 0.02 0.04 -0.47 -0.04 3.15 2.69 2baiA7 PHE 31 HB3 0.01 0.03 -0.05 -0.04 3.06 3.01 2baiA7 PHE 31 HD2 0.01 0.06 0.06 -0.04 7.28 7.36 2baiA7 PHE 31 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.34 2baiA7 PHE 31 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2baiA7 TYR 32 H -0.09 0.16 -0.00 -0.55 8.29 7.80 2baiA7 TYR 32 HA -0.08 0.21 0.51 -0.75 4.56 4.45 2baiA7 TYR 32 HB2 -0.06 0.03 0.01 -0.04 3.06 2.99 2baiA7 TYR 32 HB3 -0.14 0.00 0.08 -0.04 2.98 2.88 2baiA7 TYR 32 HD2 -0.10 0.01 0.03 -0.04 7.15 7.05 2baiA7 TYR 32 HE2 -0.06 0.01 0.01 -0.04 6.85 6.76