============================================================================= 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 -0.554 2.479 3.418 -99.200 -91.000 PHE 16 1.000 -6.457 -5.572 3.502 -99.200 -91.000 TYR 27 0.840 6.854 7.539 -0.088 -99.200 -91.000 PHE 31 1.000 5.618 16.043 -5.745 -99.200 -91.000 TYR 32 0.840 -2.300 15.942 -0.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA18 MET 1 HA 0.00 -0.08 0.13 -0.75 4.52 3.82 2baiA18 MET 1 HB2 0.01 -0.00 0.01 -0.04 2.15 2.12 2baiA18 MET 1 HB3 0.01 0.03 0.15 -0.04 2.03 2.18 2baiA18 MET 1 HG2 0.01 -0.02 0.04 -0.04 2.63 2.61 2baiA18 MET 1 HG3 0.01 -0.02 0.02 -0.04 2.56 2.52 2baiA18 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2baiA18 ALA 2 H -0.00 0.10 0.05 -0.55 8.40 8.00 2baiA18 ALA 2 HA -0.01 -0.03 0.36 -0.75 4.34 3.91 2baiA18 ALA 2 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 2baiA18 THR 3 H -0.01 0.09 0.34 -0.55 8.28 8.15 2baiA18 THR 3 HA -0.00 0.12 0.87 -0.75 4.39 4.62 2baiA18 THR 3 HB -0.01 0.05 0.12 -0.04 4.32 4.44 2baiA18 THR 3 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 2baiA18 THR 4 H 0.00 0.09 0.17 -0.55 8.28 8.00 2baiA18 THR 4 HA 0.01 0.24 0.86 -0.75 4.39 4.75 2baiA18 THR 4 HB 0.01 -0.14 0.13 -0.04 4.32 4.29 2baiA18 THR 4 HG23 0.01 0.02 -0.31 -0.04 1.22 0.90 2baiA18 MET 5 H 0.02 0.08 0.12 -0.55 8.47 8.14 2baiA18 MET 5 HA 0.02 0.01 0.36 -0.75 4.52 4.16 2baiA18 MET 5 HB2 0.01 0.20 0.07 -0.04 2.15 2.40 2baiA18 MET 5 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 2baiA18 MET 5 HG2 0.01 -0.14 -0.52 -0.04 2.63 1.94 2baiA18 MET 5 HG3 0.01 0.04 -0.14 -0.04 2.56 2.42 2baiA18 MET 5 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 2baiA18 GLU 6 H 0.03 0.13 0.05 -0.55 8.60 8.27 2baiA18 GLU 6 HA 0.08 0.29 1.01 -0.75 4.29 4.92 2baiA18 GLU 6 HB2 0.05 -0.03 0.06 -0.04 2.09 2.12 2baiA18 GLU 6 HB3 0.05 -0.01 0.25 -0.04 1.99 2.24 2baiA18 GLU 6 HG2 0.06 -0.02 0.03 -0.04 2.34 2.38 2baiA18 GLU 6 HG3 0.16 -0.02 0.03 -0.04 2.34 2.47 2baiA18 GLN 7 H 0.03 0.38 -0.09 -0.55 8.47 8.24 2baiA18 GLN 7 HA 0.04 0.19 0.77 -0.75 4.36 4.60 2baiA18 GLN 7 HB2 0.01 0.10 -0.11 -0.04 2.15 2.10 2baiA18 GLN 7 HB3 0.01 -0.09 0.12 -0.04 2.02 2.02 2baiA18 GLN 7 HG2 0.02 -0.23 -0.70 -0.04 2.40 1.45 2baiA18 GLN 7 HG3 0.01 0.04 -0.12 -0.04 2.39 2.28 2baiA18 GLN 7 HE21 0.01 -0.04 0.03 -0.04 6.97 6.93 2baiA18 GLN 7 HE22 0.02 0.01 0.04 -0.04 7.69 7.71 2baiA18 GLU 8 H 0.01 0.19 0.03 -0.55 8.60 8.27 2baiA18 GLU 8 HA -0.03 -0.06 -0.11 -0.75 4.29 3.34 2baiA18 GLU 8 HB2 -0.03 -0.12 0.05 -0.04 2.09 1.95 2baiA18 GLU 8 HB3 -0.01 0.01 0.10 -0.04 1.99 2.04 2baiA18 GLU 8 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 2baiA18 GLU 8 HG3 -0.01 0.02 0.06 -0.04 2.34 2.36 2baiA18 ILE 9 H -0.07 0.59 0.26 -0.55 8.25 8.48 2baiA18 ILE 9 HA -0.03 -0.01 0.80 -0.75 4.18 4.18 2baiA18 ILE 9 HB -0.02 0.03 0.06 -0.04 1.89 1.92 2baiA18 ILE 9 HG12 -0.02 0.18 0.03 -0.04 1.49 1.63 2baiA18 ILE 9 HG13 -0.01 0.13 0.06 -0.04 1.21 1.35 2baiA18 ILE 9 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2baiA18 ILE 9 HD13 0.00 -0.07 -0.20 -0.04 0.88 0.57 2baiA18 CYS 10 H -0.02 -0.33 0.23 -0.55 8.50 7.83 2baiA18 CYS 10 HA -0.10 0.32 0.96 -0.75 4.58 5.01 2baiA18 CYS 10 HB2 0.21 -0.08 0.11 -0.04 2.97 3.17 2baiA18 CYS 10 HB3 -0.22 0.04 -0.05 -0.04 2.97 2.70 2baiA18 ALA 11 H 0.05 0.17 0.08 -0.55 8.40 8.16 2baiA18 ALA 11 HA -0.11 0.17 0.44 -0.75 4.34 4.08 2baiA18 ALA 11 HB3 -0.29 0.02 0.14 -0.04 1.41 1.24 2baiA18 HIS 12 H 0.17 0.22 -1.18 -0.55 8.41 7.08 2baiA18 HIS 12 HA -0.03 0.17 0.54 -0.75 4.63 4.55 2baiA18 HIS 12 HB2 -0.03 0.00 -0.10 -0.04 3.26 3.09 2baiA18 HIS 12 HB3 -0.00 0.08 0.03 -0.04 3.20 3.27 2baiA18 HIS 12 HD2 -0.08 -0.23 -0.38 -0.04 6.97 6.24 2baiA18 HIS 12 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.62 2baiA18 SER 13 H 0.08 -0.12 -0.03 -0.55 8.46 7.85 2baiA18 SER 13 HA -0.00 0.05 0.36 -0.75 4.49 4.14 2baiA18 SER 13 HB2 -0.01 0.03 -0.14 -0.04 3.95 3.79 2baiA18 SER 13 HB3 -0.03 -0.04 0.24 -0.04 3.93 4.06 2baiA18 MET 14 H -0.05 -0.12 0.10 -0.55 8.47 7.86 2baiA18 MET 14 HA -0.05 0.18 0.26 -0.75 4.52 4.16 2baiA18 MET 14 HB2 -0.15 -0.10 -0.53 -0.04 2.15 1.33 2baiA18 MET 14 HB3 -0.11 -0.19 -0.50 -0.04 2.03 1.20 2baiA18 MET 14 HG2 -0.06 -0.15 0.11 -0.04 2.63 2.49 2baiA18 MET 14 HG3 -0.06 0.12 0.36 -0.04 2.56 2.94 2baiA18 MET 14 HE3 -0.07 -0.03 -0.01 -0.04 2.10 1.96 2baiA18 THR 15 H -0.05 0.17 0.09 -0.55 8.28 7.94 2baiA18 THR 15 HA -0.09 0.33 0.80 -0.75 4.39 4.68 2baiA18 THR 15 HB 0.05 -0.09 0.01 -0.04 4.32 4.25 2baiA18 THR 15 HG23 0.05 0.12 -0.37 -0.04 1.22 0.98 2baiA18 PHE 16 H 0.05 0.29 0.10 -0.55 8.34 8.23 2baiA18 PHE 16 HA -0.01 0.07 0.30 -0.75 4.62 4.23 2baiA18 PHE 16 HB2 -0.00 -0.04 0.07 -0.04 3.15 3.14 2baiA18 PHE 16 HB3 -0.00 0.08 0.01 -0.04 3.06 3.11 2baiA18 PHE 16 HD2 0.01 -0.02 0.05 -0.04 7.28 7.27 2baiA18 PHE 16 HE2 0.01 0.04 0.03 -0.04 7.38 7.41 2baiA18 PHE 16 HZ 0.01 0.05 0.03 -0.04 7.32 7.37 2baiA18 GLU 17 H 0.11 -0.07 -0.67 -0.55 8.60 7.43 2baiA18 GLU 17 HA 0.05 0.19 0.58 -0.75 4.29 4.35 2baiA18 GLU 17 HB2 0.02 0.08 -0.00 -0.04 2.09 2.14 2baiA18 GLU 17 HB3 0.05 0.03 0.03 -0.04 1.99 2.05 2baiA18 GLU 17 HG2 0.06 -0.11 -0.02 -0.04 2.34 2.23 2baiA18 GLU 17 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 2baiA18 GLU 18 H -0.01 -0.02 0.02 -0.55 8.60 8.05 2baiA18 GLU 18 HA -0.04 0.24 0.78 -0.75 4.29 4.52 2baiA18 GLU 18 HB2 -0.05 -0.27 0.16 -0.04 2.09 1.89 2baiA18 GLU 18 HB3 -0.05 0.09 0.17 -0.04 1.99 2.16 2baiA18 GLU 18 HG2 -0.02 0.10 -0.00 -0.04 2.34 2.38 2baiA18 GLU 18 HG3 -0.01 -0.07 -0.18 -0.04 2.34 2.04 2baiA18 CYS 19 H -0.07 0.33 -0.52 -0.55 8.50 7.69 2baiA18 CYS 19 HA -0.34 -0.02 0.31 -0.75 4.58 3.77 2baiA18 CYS 19 HB2 -0.22 -0.11 -0.55 -0.04 2.97 2.05 2baiA18 CYS 19 HB3 -0.09 0.21 -0.08 -0.04 2.97 2.96 2baiA18 PRO 20 HA -0.04 0.09 0.44 -0.51 4.44 4.42 2baiA18 PRO 20 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 2baiA18 PRO 20 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 2baiA18 PRO 20 HG2 -0.01 0.15 0.03 -0.04 2.03 2.16 2baiA18 PRO 20 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2baiA18 PRO 20 HD2 -0.05 0.06 -0.64 -0.04 3.68 3.01 2baiA18 PRO 20 HD3 -0.02 0.29 -0.13 -0.04 3.65 3.75 2baiA18 LYS 21 H -0.10 0.18 -1.05 -0.55 8.42 6.89 2baiA18 LYS 21 HA -0.02 0.14 0.68 -0.75 4.32 4.37 2baiA18 LYS 21 HB2 -0.05 -0.04 -0.02 -0.04 1.87 1.72 2baiA18 LYS 21 HB3 -0.06 0.08 -0.09 -0.04 1.79 1.68 2baiA18 LYS 21 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.34 2baiA18 LYS 21 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 2baiA18 LYS 21 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.57 2baiA18 LYS 21 HD3 -0.02 -0.08 -0.13 -0.04 1.68 1.41 2baiA18 LYS 21 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 2baiA18 LYS 21 HE3 -0.00 0.07 -0.16 -0.04 2.99 2.86 2baiA18 CYS 22 H -0.18 0.26 -0.28 -0.55 8.50 7.75 2baiA18 CYS 22 HA -0.07 0.11 0.28 -0.75 4.58 4.15 2baiA18 CYS 22 HB2 -0.18 0.04 0.01 -0.04 2.97 2.80 2baiA18 CYS 22 HB3 0.08 0.01 -0.03 -0.04 2.97 3.00 2baiA18 SER 23 H 0.03 0.10 -0.42 -0.55 8.46 7.63 2baiA18 SER 23 HA 0.20 0.15 0.68 -0.75 4.49 4.77 2baiA18 SER 23 HB2 0.11 -0.00 0.01 -0.04 3.95 4.03 2baiA18 SER 23 HB3 0.06 0.06 -0.03 -0.04 3.93 3.98 2baiA18 ALA 24 H 0.03 0.19 -0.18 -0.55 8.40 7.89 2baiA18 ALA 24 HA 0.04 0.03 0.37 -0.75 4.34 4.03 2baiA18 ALA 24 HB3 0.01 0.07 0.15 -0.04 1.41 1.61 2baiA18 LEU 25 H 0.07 0.26 -0.96 -0.55 8.37 7.20 2baiA18 LEU 25 HA 0.02 -0.02 0.25 -0.75 4.35 3.84 2baiA18 LEU 25 HB2 -0.01 0.24 -0.01 -0.04 1.64 1.82 2baiA18 LEU 25 HB3 0.01 -0.14 -0.12 -0.04 1.64 1.34 2baiA18 LEU 25 HG -0.29 -0.04 -0.02 -0.04 1.64 1.25 2baiA18 LEU 25 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 2baiA18 LEU 25 HD23 -0.10 -0.04 -0.12 -0.04 0.89 0.59 2baiA18 GLN 26 H 0.16 0.38 -0.66 -0.55 8.47 7.80 2baiA18 GLN 26 HA 0.07 -0.05 0.29 -0.75 4.36 3.92 2baiA18 GLN 26 HB2 0.05 0.16 -0.27 -0.04 2.15 2.05 2baiA18 GLN 26 HB3 0.05 -0.05 0.22 -0.04 2.02 2.19 2baiA18 GLN 26 HG2 0.02 -0.07 0.02 -0.04 2.40 2.34 2baiA18 GLN 26 HG3 0.04 -0.00 0.03 -0.04 2.39 2.42 2baiA18 GLN 26 HE21 0.02 -0.02 0.05 -0.04 6.97 6.99 2baiA18 GLN 26 HE22 0.02 -0.07 0.02 -0.04 7.69 7.62 2baiA18 TYR 27 H 0.14 -0.09 0.02 -0.55 8.29 7.81 2baiA18 TYR 27 HA 0.00 0.26 0.82 -0.75 4.56 4.89 2baiA18 TYR 27 HB2 0.00 -0.00 0.01 -0.04 3.06 3.03 2baiA18 TYR 27 HB3 0.00 0.19 -0.29 -0.04 2.98 2.85 2baiA18 TYR 27 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 2baiA18 TYR 27 HE2 0.03 0.22 0.14 -0.04 6.85 7.20 2baiA18 ARG 28 H -1.44 0.08 0.16 -0.55 8.46 6.70 2baiA18 ARG 28 HA -0.78 0.01 0.36 -0.75 4.34 3.17 2baiA18 ARG 28 HB2 -0.17 0.02 0.20 -0.04 1.90 1.90 2baiA18 ARG 28 HB3 -0.23 -0.02 0.06 -0.04 1.80 1.57 2baiA18 ARG 28 HG2 -0.11 -0.14 -0.78 -0.04 1.67 0.60 2baiA18 ARG 28 HG3 -0.09 0.25 -0.20 -0.04 1.67 1.58 2baiA18 ARG 28 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.04 2baiA18 ARG 28 HD3 -0.05 -0.01 -0.12 -0.04 3.22 3.00 2baiA18 ASN 29 H -0.11 -0.04 -0.72 -0.55 8.53 7.12 2baiA18 ASN 29 HA 0.05 0.18 0.64 -0.75 4.76 4.87 2baiA18 ASN 29 HB2 0.28 -0.05 -0.04 -0.04 2.88 3.02 2baiA18 ASN 29 HB3 0.19 -0.02 -0.12 -0.04 2.79 2.80 2baiA18 ASN 29 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.02 2baiA18 ASN 29 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 2baiA18 GLY 30 H 0.06 -0.06 -0.19 -0.55 8.43 7.69 2baiA18 GLY 30 HA2 0.18 0.02 0.20 -0.51 4.01 3.89 2baiA18 GLY 30 HA3 0.13 0.03 0.41 -0.51 4.01 4.08 2baiA18 PHE 31 H 0.17 0.10 0.14 -0.55 8.34 8.19 2baiA18 PHE 31 HA 0.13 -0.05 0.39 -0.75 4.62 4.34 2baiA18 PHE 31 HB2 0.10 0.04 -0.76 -0.04 3.15 2.49 2baiA18 PHE 31 HB3 0.08 0.02 0.20 -0.04 3.06 3.32 2baiA18 PHE 31 HD2 0.06 0.05 -0.07 -0.04 7.28 7.27 2baiA18 PHE 31 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.36 2baiA18 PHE 31 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 2baiA18 TYR 32 H 0.30 0.10 0.02 -0.55 8.29 8.15 2baiA18 TYR 32 HA 0.05 0.09 0.09 -0.75 4.56 4.04 2baiA18 TYR 32 HB2 -0.03 -0.03 0.09 -0.04 3.06 3.05 2baiA18 TYR 32 HB3 0.02 0.05 0.05 -0.04 2.98 3.06 2baiA18 TYR 32 HD2 -0.01 -0.03 0.02 -0.04 7.15 7.09 2baiA18 TYR 32 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.80