============================================================================= 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 -0.398 3.840 2.914 -99.200 -91.000 PHE 16 1.000 -2.274 -4.194 5.959 -99.200 -91.000 TYR 27 0.840 10.935 9.075 4.862 -99.200 -91.000 PHE 31 1.000 2.269 -3.884 10.995 -99.200 -91.000 TYR 32 0.840 7.332 -2.626 15.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA14 MET 1 HA -0.00 -0.12 0.11 -0.75 4.52 3.76 2baiA14 MET 1 HB2 -0.01 0.02 -0.04 -0.04 2.15 2.08 2baiA14 MET 1 HB3 -0.01 -0.07 -0.01 -0.04 2.03 1.90 2baiA14 MET 1 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 2baiA14 MET 1 HG3 -0.01 0.01 0.01 -0.04 2.56 2.53 2baiA14 MET 1 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 2baiA14 ALA 2 H -0.00 0.01 0.01 -0.55 8.40 7.87 2baiA14 ALA 2 HA 0.00 -0.09 0.34 -0.75 4.34 3.83 2baiA14 ALA 2 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 2baiA14 THR 3 H 0.01 -0.08 0.04 -0.55 8.28 7.70 2baiA14 THR 3 HA 0.01 0.32 0.67 -0.75 4.39 4.64 2baiA14 THR 3 HB 0.01 -0.21 0.17 -0.04 4.32 4.25 2baiA14 THR 3 HG23 0.01 0.05 0.03 -0.04 1.22 1.27 2baiA14 THR 4 H 0.01 0.14 0.08 -0.55 8.28 7.96 2baiA14 THR 4 HA 0.02 0.25 0.79 -0.75 4.39 4.70 2baiA14 THR 4 HB 0.01 0.00 0.10 -0.04 4.32 4.39 2baiA14 THR 4 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 2baiA14 MET 5 H 0.02 -0.08 -0.07 -0.55 8.47 7.79 2baiA14 MET 5 HA 0.02 0.31 0.93 -0.75 4.52 5.02 2baiA14 MET 5 HB2 0.02 -0.13 0.07 -0.04 2.15 2.08 2baiA14 MET 5 HB3 0.02 0.05 -0.05 -0.04 2.03 2.00 2baiA14 MET 5 HG2 0.01 0.10 -0.05 -0.04 2.63 2.65 2baiA14 MET 5 HG3 0.01 -0.14 -0.23 -0.04 2.56 2.17 2baiA14 MET 5 HE3 0.01 0.02 -0.02 -0.04 2.10 2.07 2baiA14 GLU 6 H 0.03 -0.07 0.03 -0.55 8.60 8.04 2baiA14 GLU 6 HA 0.06 0.01 0.39 -0.75 4.29 4.00 2baiA14 GLU 6 HB2 0.06 0.00 -0.07 -0.04 2.09 2.04 2baiA14 GLU 6 HB3 0.06 0.15 -0.08 -0.04 1.99 2.08 2baiA14 GLU 6 HG2 0.12 0.03 -0.02 -0.04 2.34 2.43 2baiA14 GLU 6 HG3 0.14 -0.02 -0.15 -0.04 2.34 2.28 2baiA14 GLN 7 H 0.06 -0.13 0.04 -0.55 8.47 7.89 2baiA14 GLN 7 HA 0.06 0.25 0.77 -0.75 4.36 4.69 2baiA14 GLN 7 HB2 0.03 -0.01 -0.07 -0.04 2.15 2.06 2baiA14 GLN 7 HB3 0.03 0.16 0.00 -0.04 2.02 2.17 2baiA14 GLN 7 HG2 0.03 0.21 -0.63 -0.04 2.40 1.97 2baiA14 GLN 7 HG3 0.03 -0.24 -0.11 -0.04 2.39 2.03 2baiA14 GLN 7 HE21 0.02 0.11 -0.08 -0.04 6.97 6.98 2baiA14 GLN 7 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2baiA14 GLU 8 H 0.04 0.11 0.05 -0.55 8.60 8.26 2baiA14 GLU 8 HA 0.06 0.11 0.76 -0.75 4.29 4.48 2baiA14 GLU 8 HB2 0.03 0.04 0.05 -0.04 2.09 2.16 2baiA14 GLU 8 HB3 0.03 -0.01 0.16 -0.04 1.99 2.12 2baiA14 GLU 8 HG2 0.04 0.17 -0.16 -0.04 2.34 2.36 2baiA14 GLU 8 HG3 0.03 0.02 -0.22 -0.04 2.34 2.13 2baiA14 ILE 9 H 0.05 0.05 -0.08 -0.55 8.25 7.72 2baiA14 ILE 9 HA 0.02 0.02 0.88 -0.75 4.18 4.35 2baiA14 ILE 9 HB 0.03 -0.16 0.12 -0.04 1.89 1.84 2baiA14 ILE 9 HG12 0.03 -0.39 -0.77 -0.04 1.49 0.31 2baiA14 ILE 9 HG13 0.02 0.00 -0.08 -0.04 1.21 1.11 2baiA14 ILE 9 HG23 0.01 0.03 0.05 -0.04 0.93 0.98 2baiA14 ILE 9 HD13 0.02 0.02 0.09 -0.04 0.88 0.97 2baiA14 CYS 10 H 0.03 -0.03 0.01 -0.55 8.50 7.95 2baiA14 CYS 10 HA 0.04 0.24 0.87 -0.75 4.58 4.97 2baiA14 CYS 10 HB2 -0.05 0.07 -0.35 -0.04 2.97 2.60 2baiA14 CYS 10 HB3 0.16 -0.38 -0.09 -0.04 2.97 2.62 2baiA14 ALA 11 H 0.11 0.20 0.06 -0.55 8.40 8.22 2baiA14 ALA 11 HA -0.07 0.21 0.59 -0.75 4.34 4.32 2baiA14 ALA 11 HB3 -0.23 0.03 0.10 -0.04 1.41 1.27 2baiA14 HIS 12 H 0.23 -0.26 -0.72 -0.55 8.41 7.11 2baiA14 HIS 12 HA -0.02 0.27 0.78 -0.75 4.63 4.90 2baiA14 HIS 12 HB2 -0.04 -0.07 -0.07 -0.04 3.26 3.05 2baiA14 HIS 12 HB3 -0.02 0.10 0.04 -0.04 3.20 3.28 2baiA14 HIS 12 HD2 -0.01 0.09 -0.07 -0.04 6.97 6.94 2baiA14 HIS 12 HE1 -0.08 0.02 -0.06 -0.04 7.75 7.59 2baiA14 SER 13 H 0.12 -0.18 -0.14 -0.55 8.46 7.70 2baiA14 SER 13 HA 0.03 0.32 0.88 -0.75 4.49 4.96 2baiA14 SER 13 HB2 -0.02 -0.19 0.02 -0.04 3.95 3.71 2baiA14 SER 13 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 2baiA14 MET 14 H -0.01 0.14 -0.11 -0.55 8.47 7.95 2baiA14 MET 14 HA 0.02 0.12 0.87 -0.75 4.52 4.77 2baiA14 MET 14 HB2 0.01 -0.06 0.01 -0.04 2.15 2.06 2baiA14 MET 14 HB3 0.02 0.10 0.05 -0.04 2.03 2.16 2baiA14 MET 14 HG2 0.01 0.01 0.08 -0.04 2.63 2.70 2baiA14 MET 14 HG3 0.01 0.05 0.25 -0.04 2.56 2.83 2baiA14 MET 14 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2baiA14 THR 15 H 0.01 0.13 0.05 -0.55 8.28 7.92 2baiA14 THR 15 HA 0.07 0.30 0.71 -0.75 4.39 4.71 2baiA14 THR 15 HB 0.10 0.22 0.23 -0.04 4.32 4.83 2baiA14 THR 15 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 2baiA14 PHE 16 H 0.36 0.32 0.12 -0.55 8.34 8.59 2baiA14 PHE 16 HA -0.07 0.14 0.27 -0.75 4.62 4.21 2baiA14 PHE 16 HB2 -0.05 0.00 0.12 -0.04 3.15 3.18 2baiA14 PHE 16 HB3 -0.10 0.08 -0.05 -0.04 3.06 2.96 2baiA14 PHE 16 HD2 -0.10 -0.02 -0.00 -0.04 7.28 7.12 2baiA14 PHE 16 HE2 0.01 0.04 -0.05 -0.04 7.38 7.33 2baiA14 PHE 16 HZ 0.09 0.04 -0.04 -0.04 7.32 7.37 2baiA14 GLU 17 H 0.09 0.04 -0.18 -0.55 8.60 8.01 2baiA14 GLU 17 HA 0.02 0.21 0.53 -0.75 4.29 4.30 2baiA14 GLU 17 HB2 0.01 0.04 -0.06 -0.04 2.09 2.04 2baiA14 GLU 17 HB3 0.01 0.09 0.08 -0.04 1.99 2.12 2baiA14 GLU 17 HG2 0.05 -0.13 0.07 -0.04 2.34 2.29 2baiA14 GLU 17 HG3 0.02 0.10 0.03 -0.04 2.34 2.45 2baiA14 GLU 18 H 0.01 -0.05 -0.35 -0.55 8.60 7.66 2baiA14 GLU 18 HA -0.01 0.30 0.91 -0.75 4.29 4.74 2baiA14 GLU 18 HB2 0.00 -0.14 0.07 -0.04 2.09 1.98 2baiA14 GLU 18 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2baiA14 GLU 18 HG2 -0.00 0.06 0.09 -0.04 2.34 2.45 2baiA14 GLU 18 HG3 -0.00 0.04 -0.08 -0.04 2.34 2.26 2baiA14 CYS 19 H -0.06 0.12 -0.32 -0.55 8.50 7.69 2baiA14 CYS 19 HA -0.10 0.16 0.86 -0.75 4.58 4.75 2baiA14 CYS 19 HB2 -0.10 -0.30 -0.17 -0.04 2.97 2.36 2baiA14 CYS 19 HB3 -0.29 0.05 -0.14 -0.04 2.97 2.55 2baiA14 PRO 20 HA -0.10 0.12 0.54 -0.51 4.44 4.49 2baiA14 PRO 20 HB2 -0.04 0.01 -0.03 -0.04 2.28 2.17 2baiA14 PRO 20 HB3 -0.03 0.13 0.14 -0.04 2.02 2.21 2baiA14 PRO 20 HG2 -0.03 0.01 -0.05 -0.04 2.03 1.92 2baiA14 PRO 20 HG3 -0.02 0.22 -0.02 -0.04 2.03 2.17 2baiA14 PRO 20 HD2 -0.05 0.15 -0.57 -0.04 3.68 3.17 2baiA14 PRO 20 HD3 -0.04 -0.33 -0.95 -0.04 3.65 2.29 2baiA14 LYS 21 H -0.06 0.19 -0.24 -0.55 8.42 7.75 2baiA14 LYS 21 HA -0.03 0.16 0.44 -0.75 4.32 4.14 2baiA14 LYS 21 HB2 -0.03 0.00 0.02 -0.04 1.87 1.83 2baiA14 LYS 21 HB3 -0.02 0.06 -0.14 -0.04 1.79 1.66 2baiA14 LYS 21 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.47 2baiA14 LYS 21 HG3 -0.02 0.00 0.00 -0.04 1.46 1.40 2baiA14 LYS 21 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 2baiA14 LYS 21 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2baiA14 LYS 21 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2baiA14 LYS 21 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 2baiA14 CYS 22 H -0.12 0.04 -0.40 -0.55 8.50 7.47 2baiA14 CYS 22 HA -0.01 0.09 0.19 -0.75 4.58 4.10 2baiA14 CYS 22 HB2 -0.16 0.03 -0.00 -0.04 2.97 2.80 2baiA14 CYS 22 HB3 -0.29 -0.11 -0.01 -0.04 2.97 2.52 2baiA14 SER 23 H -0.13 0.10 -0.94 -0.55 8.46 6.95 2baiA14 SER 23 HA -0.00 0.15 0.58 -0.75 4.49 4.46 2baiA14 SER 23 HB2 -0.13 0.00 0.02 -0.04 3.95 3.80 2baiA14 SER 23 HB3 -0.04 0.05 -0.08 -0.04 3.93 3.83 2baiA14 ALA 24 H -0.03 0.24 -0.11 -0.55 8.40 7.95 2baiA14 ALA 24 HA 0.02 0.05 0.75 -0.75 4.34 4.41 2baiA14 ALA 24 HB3 -0.01 0.04 0.19 -0.04 1.41 1.58 2baiA14 LEU 25 H 0.06 0.31 -0.49 -0.55 8.37 7.70 2baiA14 LEU 25 HA 0.02 0.21 0.65 -0.75 4.35 4.48 2baiA14 LEU 25 HB2 0.12 0.20 -0.07 -0.04 1.64 1.84 2baiA14 LEU 25 HB3 0.27 -0.16 0.02 -0.04 1.64 1.74 2baiA14 LEU 25 HG 0.24 -0.03 0.02 -0.04 1.64 1.83 2baiA14 LEU 25 HD13 0.13 -0.00 0.07 -0.04 0.93 1.08 2baiA14 LEU 25 HD23 0.08 0.02 -0.12 -0.04 0.89 0.83 2baiA14 GLN 26 H 0.01 0.08 -0.25 -0.55 8.47 7.76 2baiA14 GLN 26 HA -0.02 0.02 0.27 -0.75 4.36 3.88 2baiA14 GLN 26 HB2 -0.11 0.02 -0.45 -0.04 2.15 1.57 2baiA14 GLN 26 HB3 -0.20 0.03 0.15 -0.04 2.02 1.96 2baiA14 GLN 26 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 2baiA14 GLN 26 HG3 -0.06 -0.00 -0.01 -0.04 2.39 2.28 2baiA14 GLN 26 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2baiA14 GLN 26 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 2baiA14 TYR 27 H 0.12 -0.11 -0.57 -0.55 8.29 7.17 2baiA14 TYR 27 HA 0.02 0.27 0.82 -0.75 4.56 4.91 2baiA14 TYR 27 HB2 0.03 -0.02 -0.04 -0.04 3.06 2.99 2baiA14 TYR 27 HB3 0.03 -0.16 0.12 -0.04 2.98 2.93 2baiA14 TYR 27 HD2 0.02 -0.03 0.05 -0.04 7.15 7.15 2baiA14 TYR 27 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 2baiA14 ARG 28 H 0.21 0.17 0.11 -0.55 8.46 8.40 2baiA14 ARG 28 HA 0.09 0.11 0.30 -0.75 4.34 4.09 2baiA14 ARG 28 HB2 0.04 -0.02 0.06 -0.04 1.90 1.93 2baiA14 ARG 28 HB3 0.04 0.06 0.06 -0.04 1.80 1.92 2baiA14 ARG 28 HG2 0.05 0.03 0.03 -0.04 1.67 1.74 2baiA14 ARG 28 HG3 0.10 -0.04 0.05 -0.04 1.67 1.73 2baiA14 ARG 28 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 2baiA14 ARG 28 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 2baiA14 ASN 29 H 0.15 -0.11 -0.54 -0.55 8.53 7.48 2baiA14 ASN 29 HA 0.08 0.02 0.32 -0.75 4.76 4.42 2baiA14 ASN 29 HB2 0.15 -0.18 0.08 -0.04 2.88 2.89 2baiA14 ASN 29 HB3 0.11 0.17 0.09 -0.04 2.79 3.12 2baiA14 ASN 29 HD21 0.11 0.08 0.01 -0.04 7.03 7.19 2baiA14 ASN 29 HD22 0.09 -0.04 0.01 -0.04 7.74 7.75 2baiA14 GLY 30 H 0.12 -0.04 -0.01 -0.55 8.43 7.96 2baiA14 GLY 30 HA2 0.14 0.07 0.36 -0.51 4.01 4.07 2baiA14 GLY 30 HA3 0.17 0.05 0.24 -0.51 4.01 3.96 2baiA14 PHE 31 H 0.28 0.13 0.05 -0.55 8.34 8.25 2baiA14 PHE 31 HA 0.04 0.21 0.94 -0.75 4.62 5.06 2baiA14 PHE 31 HB2 0.00 0.01 -0.07 -0.04 3.15 3.05 2baiA14 PHE 31 HB3 -0.07 -0.02 0.17 -0.04 3.06 3.11 2baiA14 PHE 31 HD2 -0.09 0.02 0.03 -0.04 7.28 7.20 2baiA14 PHE 31 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2baiA14 PHE 31 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 2baiA14 TYR 32 H -0.05 0.33 -0.05 -0.55 8.29 7.97 2baiA14 TYR 32 HA -0.31 0.13 0.37 -0.75 4.56 4.00 2baiA14 TYR 32 HB2 -0.03 0.03 -0.22 -0.04 3.06 2.79 2baiA14 TYR 32 HB3 -0.06 0.01 0.03 -0.04 2.98 2.92 2baiA14 TYR 32 HD2 -0.01 -0.08 -0.10 -0.04 7.15 6.92 2baiA14 TYR 32 HE2 0.04 -0.04 0.01 -0.04 6.85 6.81