============================================================================= 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 -0.130 2.817 3.639 -99.200 -91.000 PHE 16 1.000 -6.574 -5.290 3.849 -99.200 -91.000 TYR 27 0.840 10.467 5.039 -5.968 -99.200 -91.000 PHE 31 1.000 2.215 9.377 8.700 -99.200 -91.000 TYR 32 0.840 2.063 15.347 4.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA9 MET 1 HA 0.01 -0.04 0.19 -0.75 4.52 3.93 2baiA9 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.18 2baiA9 MET 1 HB3 0.01 -0.01 0.07 -0.04 2.03 2.06 2baiA9 MET 1 HG2 0.01 -0.01 0.05 -0.04 2.63 2.65 2baiA9 MET 1 HG3 0.01 -0.01 0.13 -0.04 2.56 2.65 2baiA9 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 2baiA9 ALA 2 H 0.02 0.24 0.15 -0.55 8.40 8.26 2baiA9 ALA 2 HA 0.01 0.13 0.56 -0.75 4.34 4.28 2baiA9 ALA 2 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 2baiA9 THR 3 H 0.01 0.17 0.11 -0.55 8.28 8.02 2baiA9 THR 3 HA 0.01 0.15 0.82 -0.75 4.39 4.62 2baiA9 THR 3 HB 0.01 -0.01 0.15 -0.04 4.32 4.42 2baiA9 THR 3 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2baiA9 THR 4 H 0.02 0.26 0.15 -0.55 8.28 8.16 2baiA9 THR 4 HA 0.03 0.09 0.86 -0.75 4.39 4.61 2baiA9 THR 4 HB 0.04 0.04 0.02 -0.04 4.32 4.38 2baiA9 THR 4 HG23 0.08 -0.02 -0.01 -0.04 1.22 1.23 2baiA9 MET 5 H 0.02 0.10 0.13 -0.55 8.47 8.17 2baiA9 MET 5 HA 0.01 0.20 0.58 -0.75 4.52 4.56 2baiA9 MET 5 HB2 0.01 -0.13 -0.02 -0.04 2.15 1.96 2baiA9 MET 5 HB3 0.01 0.08 -0.10 -0.04 2.03 1.97 2baiA9 MET 5 HG2 0.01 -0.00 -0.19 -0.04 2.63 2.40 2baiA9 MET 5 HG3 0.00 0.02 -0.01 -0.04 2.56 2.53 2baiA9 MET 5 HE3 0.00 0.01 -0.07 -0.04 2.10 2.00 2baiA9 GLU 6 H 0.03 -0.05 0.01 -0.55 8.60 8.04 2baiA9 GLU 6 HA 0.05 -0.13 0.35 -0.75 4.29 3.80 2baiA9 GLU 6 HB2 0.03 0.06 -0.51 -0.04 2.09 1.62 2baiA9 GLU 6 HB3 0.03 0.12 0.32 -0.04 1.99 2.41 2baiA9 GLU 6 HG2 0.06 -0.11 0.03 -0.04 2.34 2.28 2baiA9 GLU 6 HG3 0.04 0.05 -0.02 -0.04 2.34 2.36 2baiA9 GLN 7 H 0.02 -0.14 0.00 -0.55 8.47 7.81 2baiA9 GLN 7 HA 0.02 0.07 0.28 -0.75 4.36 3.97 2baiA9 GLN 7 HB2 0.01 0.02 0.14 -0.04 2.15 2.27 2baiA9 GLN 7 HB3 0.01 0.13 0.19 -0.04 2.02 2.31 2baiA9 GLN 7 HG2 0.01 0.41 -1.00 -0.04 2.40 1.78 2baiA9 GLN 7 HG3 0.01 -0.21 -0.65 -0.04 2.39 1.49 2baiA9 GLN 7 HE21 0.00 -0.02 -0.17 -0.04 6.97 6.74 2baiA9 GLN 7 HE22 0.00 0.02 -0.08 -0.04 7.69 7.59 2baiA9 GLU 8 H 0.02 -0.07 0.06 -0.55 8.60 8.07 2baiA9 GLU 8 HA -0.00 -0.20 0.00 -0.75 4.29 3.34 2baiA9 GLU 8 HB2 0.00 0.28 0.47 -0.04 2.09 2.80 2baiA9 GLU 8 HB3 -0.00 -0.09 -0.00 -0.04 1.99 1.85 2baiA9 GLU 8 HG2 0.01 -0.22 -0.54 -0.04 2.34 1.54 2baiA9 GLU 8 HG3 0.01 0.26 -0.34 -0.04 2.34 2.23 2baiA9 ILE 9 H -0.04 -0.07 0.03 -0.55 8.25 7.62 2baiA9 ILE 9 HA -0.03 0.19 0.78 -0.75 4.18 4.37 2baiA9 ILE 9 HB -0.04 0.04 0.16 -0.04 1.89 2.01 2baiA9 ILE 9 HG12 -0.00 -0.08 0.03 -0.04 1.49 1.40 2baiA9 ILE 9 HG13 -0.00 -0.04 -0.50 -0.04 1.21 0.62 2baiA9 ILE 9 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 2baiA9 ILE 9 HD13 -0.02 -0.02 0.19 -0.04 0.88 1.00 2baiA9 CYS 10 H -0.02 -0.12 0.22 -0.55 8.50 8.03 2baiA9 CYS 10 HA -0.16 0.27 0.94 -0.75 4.58 4.87 2baiA9 CYS 10 HB2 -0.06 0.07 -0.51 -0.04 2.97 2.43 2baiA9 CYS 10 HB3 0.12 -0.29 0.03 -0.04 2.97 2.79 2baiA9 ALA 11 H 0.11 0.18 0.11 -0.55 8.40 8.25 2baiA9 ALA 11 HA -0.06 0.19 0.48 -0.75 4.34 4.19 2baiA9 ALA 11 HB3 -0.16 0.02 0.12 -0.04 1.41 1.35 2baiA9 HIS 12 H 0.26 -0.36 -0.80 -0.55 8.41 6.97 2baiA9 HIS 12 HA 0.01 0.30 0.89 -0.75 4.63 5.08 2baiA9 HIS 12 HB2 0.01 -0.03 -0.09 -0.04 3.26 3.11 2baiA9 HIS 12 HB3 0.03 0.16 0.00 -0.04 3.20 3.35 2baiA9 HIS 12 HD2 -0.03 -0.29 -0.03 -0.04 6.97 6.58 2baiA9 HIS 12 HE1 0.03 0.03 -0.07 -0.04 7.75 7.70 2baiA9 SER 13 H 0.11 -0.35 0.02 -0.55 8.46 7.69 2baiA9 SER 13 HA 0.02 0.09 0.26 -0.75 4.49 4.10 2baiA9 SER 13 HB2 0.04 0.04 -0.17 -0.04 3.95 3.81 2baiA9 SER 13 HB3 0.01 -0.03 0.26 -0.04 3.93 4.13 2baiA9 MET 14 H 0.01 -0.18 0.16 -0.55 8.47 7.91 2baiA9 MET 14 HA -0.01 0.31 0.51 -0.75 4.52 4.57 2baiA9 MET 14 HB2 -0.06 -0.07 -0.28 -0.04 2.15 1.69 2baiA9 MET 14 HB3 -0.04 -0.13 -0.15 -0.04 2.03 1.66 2baiA9 MET 14 HG2 -0.01 0.28 -0.10 -0.04 2.63 2.76 2baiA9 MET 14 HG3 -0.02 0.09 -0.04 -0.04 2.56 2.55 2baiA9 MET 14 HE3 0.01 0.03 0.01 -0.04 2.10 2.11 2baiA9 THR 15 H -0.01 0.24 0.09 -0.55 8.28 8.05 2baiA9 THR 15 HA -0.04 0.10 0.85 -0.75 4.39 4.54 2baiA9 THR 15 HB 0.05 -0.05 0.06 -0.04 4.32 4.34 2baiA9 THR 15 HG23 0.04 0.04 0.13 -0.04 1.22 1.38 2baiA9 PHE 16 H 0.09 0.22 0.16 -0.55 8.34 8.25 2baiA9 PHE 16 HA 0.02 0.10 0.35 -0.75 4.62 4.33 2baiA9 PHE 16 HB2 0.01 -0.07 0.18 -0.04 3.15 3.23 2baiA9 PHE 16 HB3 0.01 0.11 -0.02 -0.04 3.06 3.11 2baiA9 PHE 16 HD2 0.02 -0.03 0.09 -0.04 7.28 7.32 2baiA9 PHE 16 HE2 0.02 0.03 0.04 -0.04 7.38 7.42 2baiA9 PHE 16 HZ 0.02 0.05 0.02 -0.04 7.32 7.37 2baiA9 GLU 17 H 0.13 -0.01 -0.35 -0.55 8.60 7.82 2baiA9 GLU 17 HA 0.07 0.20 0.56 -0.75 4.29 4.37 2baiA9 GLU 17 HB2 0.03 0.05 -0.07 -0.04 2.09 2.06 2baiA9 GLU 17 HB3 0.04 0.09 0.07 -0.04 1.99 2.15 2baiA9 GLU 17 HG2 0.08 -0.16 0.03 -0.04 2.34 2.25 2baiA9 GLU 17 HG3 0.05 0.10 0.01 -0.04 2.34 2.46 2baiA9 GLU 18 H 0.03 -0.02 -0.19 -0.55 8.60 7.87 2baiA9 GLU 18 HA -0.01 0.26 0.71 -0.75 4.29 4.49 2baiA9 GLU 18 HB2 0.00 -0.26 0.17 -0.04 2.09 1.97 2baiA9 GLU 18 HB3 -0.02 0.01 0.14 -0.04 1.99 2.08 2baiA9 GLU 18 HG2 0.00 0.06 0.03 -0.04 2.34 2.40 2baiA9 GLU 18 HG3 -0.00 0.09 0.04 -0.04 2.34 2.43 2baiA9 CYS 19 H -0.00 0.26 -0.61 -0.55 8.50 7.61 2baiA9 CYS 19 HA -0.22 -0.08 0.34 -0.75 4.58 3.86 2baiA9 CYS 19 HB2 -0.05 -0.13 -0.07 -0.04 2.97 2.69 2baiA9 CYS 19 HB3 0.03 0.30 0.08 -0.04 2.97 3.33 2baiA9 PRO 20 HA -0.04 0.08 0.44 -0.51 4.44 4.41 2baiA9 PRO 20 HB2 -0.01 0.05 0.05 -0.04 2.28 2.34 2baiA9 PRO 20 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2baiA9 PRO 20 HG2 -0.00 0.12 0.05 -0.04 2.03 2.15 2baiA9 PRO 20 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2baiA9 PRO 20 HD2 -0.02 -0.07 -0.54 -0.04 3.68 3.01 2baiA9 PRO 20 HD3 0.01 0.19 -0.09 -0.04 3.65 3.72 2baiA9 LYS 21 H -0.08 0.27 -1.00 -0.55 8.42 7.05 2baiA9 LYS 21 HA -0.02 0.27 0.59 -0.75 4.32 4.41 2baiA9 LYS 21 HB2 -0.03 -0.06 0.01 -0.04 1.87 1.75 2baiA9 LYS 21 HB3 -0.02 0.02 -0.12 -0.04 1.79 1.63 2baiA9 LYS 21 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2baiA9 LYS 21 HG3 -0.00 0.10 -0.01 -0.04 1.46 1.50 2baiA9 LYS 21 HD2 -0.01 0.16 -0.00 -0.04 1.69 1.80 2baiA9 LYS 21 HD3 -0.01 -0.12 -0.33 -0.04 1.68 1.18 2baiA9 LYS 21 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2baiA9 LYS 21 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2baiA9 CYS 22 H -0.19 0.19 -0.18 -0.55 8.50 7.77 2baiA9 CYS 22 HA -0.04 0.08 0.23 -0.75 4.58 4.09 2baiA9 CYS 22 HB2 -0.72 0.05 0.05 -0.04 2.97 2.30 2baiA9 CYS 22 HB3 -0.08 0.03 -0.03 -0.04 2.97 2.85 2baiA9 SER 23 H -0.05 0.10 -0.35 -0.55 8.46 7.61 2baiA9 SER 23 HA 0.09 0.19 0.69 -0.75 4.49 4.71 2baiA9 SER 23 HB2 0.07 0.01 -0.00 -0.04 3.95 3.98 2baiA9 SER 23 HB3 0.04 0.04 -0.08 -0.04 3.93 3.89 2baiA9 ALA 24 H -0.00 0.16 -0.35 -0.55 8.40 7.66 2baiA9 ALA 24 HA 0.01 0.03 0.63 -0.75 4.34 4.25 2baiA9 ALA 24 HB3 -0.01 0.01 0.24 -0.04 1.41 1.61 2baiA9 LEU 25 H 0.04 0.33 -0.71 -0.55 8.37 7.48 2baiA9 LEU 25 HA 0.02 0.17 0.66 -0.75 4.35 4.44 2baiA9 LEU 25 HB2 0.08 0.34 -0.05 -0.04 1.64 1.97 2baiA9 LEU 25 HB3 0.17 -0.23 -0.00 -0.04 1.64 1.54 2baiA9 LEU 25 HG 0.24 -0.04 0.08 -0.04 1.64 1.88 2baiA9 LEU 25 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.77 2baiA9 LEU 25 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.02 2baiA9 GLN 26 H -0.01 0.09 -0.18 -0.55 8.47 7.83 2baiA9 GLN 26 HA -0.04 -0.02 0.31 -0.75 4.36 3.86 2baiA9 GLN 26 HB2 -0.10 0.04 -0.27 -0.04 2.15 1.77 2baiA9 GLN 26 HB3 -0.23 0.11 0.11 -0.04 2.02 1.96 2baiA9 GLN 26 HG2 -0.09 0.01 0.07 -0.04 2.40 2.35 2baiA9 GLN 26 HG3 -0.06 -0.04 0.10 -0.04 2.39 2.35 2baiA9 GLN 26 HE21 -0.02 -0.04 0.03 -0.04 6.97 6.89 2baiA9 GLN 26 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 2baiA9 TYR 27 H 0.10 -0.07 -0.53 -0.55 8.29 7.24 2baiA9 TYR 27 HA 0.01 0.26 0.85 -0.75 4.56 4.92 2baiA9 TYR 27 HB2 0.01 -0.04 -0.07 -0.04 3.06 2.92 2baiA9 TYR 27 HB3 0.01 0.01 0.14 -0.04 2.98 3.10 2baiA9 TYR 27 HD2 0.01 -0.02 0.04 -0.04 7.15 7.14 2baiA9 TYR 27 HE2 0.00 -0.04 0.01 -0.04 6.85 6.78 2baiA9 ARG 28 H 0.07 0.08 -0.19 -0.55 8.46 7.88 2baiA9 ARG 28 HA 0.06 -0.01 0.24 -0.75 4.34 3.88 2baiA9 ARG 28 HB2 0.08 0.07 -0.39 -0.04 1.90 1.62 2baiA9 ARG 28 HB3 0.05 0.05 0.18 -0.04 1.80 2.04 2baiA9 ARG 28 HG2 0.04 0.01 0.02 -0.04 1.67 1.70 2baiA9 ARG 28 HG3 0.04 -0.05 -0.01 -0.04 1.67 1.61 2baiA9 ARG 28 HD2 0.04 0.03 -0.06 -0.04 3.22 3.20 2baiA9 ARG 28 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 2baiA9 ASN 29 H 0.12 -0.22 -0.66 -0.55 8.53 7.22 2baiA9 ASN 29 HA 0.07 0.17 0.51 -0.75 4.76 4.75 2baiA9 ASN 29 HB2 0.13 -0.12 0.01 -0.04 2.88 2.85 2baiA9 ASN 29 HB3 0.10 0.16 0.07 -0.04 2.79 3.07 2baiA9 ASN 29 HD21 0.03 0.08 -0.03 -0.04 7.03 7.08 2baiA9 ASN 29 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 2baiA9 GLY 30 H 0.09 -0.01 0.11 -0.55 8.43 8.08 2baiA9 GLY 30 HA2 0.12 -0.04 0.40 -0.51 4.01 3.97 2baiA9 GLY 30 HA3 0.12 -0.01 0.35 -0.51 4.01 3.95 2baiA9 PHE 31 H 0.23 0.07 0.20 -0.55 8.34 8.29 2baiA9 PHE 31 HA 0.09 0.18 0.88 -0.75 4.62 5.02 2baiA9 PHE 31 HB2 0.06 -0.07 -0.01 -0.04 3.15 3.09 2baiA9 PHE 31 HB3 0.04 -0.00 0.05 -0.04 3.06 3.11 2baiA9 PHE 31 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.24 2baiA9 PHE 31 HE2 0.01 -0.03 0.01 -0.04 7.38 7.34 2baiA9 PHE 31 HZ 0.04 -0.04 0.02 -0.04 7.32 7.30 2baiA9 TYR 32 H -1.52 0.08 0.06 -0.55 8.29 6.36 2baiA9 TYR 32 HA -0.28 0.28 0.58 -0.75 4.56 4.39 2baiA9 TYR 32 HB2 -0.38 0.05 0.04 -0.04 3.06 2.72 2baiA9 TYR 32 HB3 -0.76 -0.02 0.11 -0.04 2.98 2.27 2baiA9 TYR 32 HD2 -0.18 0.03 0.03 -0.04 7.15 6.99 2baiA9 TYR 32 HE2 -0.07 -0.00 0.02 -0.04 6.85 6.75