============================================================================= 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 -0.226 2.657 3.719 -99.200 -91.000 PHE 16 1.000 -3.743 -7.850 4.345 -99.200 -91.000 TYR 27 0.840 9.655 9.184 -5.062 -99.200 -91.000 PHE 31 1.000 5.538 -7.065 -6.165 -99.200 -91.000 TYR 32 0.840 9.813 -3.313 -13.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA13 MET 1 HA 0.00 -0.03 0.08 -0.75 4.52 3.82 2baiA13 MET 1 HB2 0.00 0.03 0.09 -0.04 2.15 2.22 2baiA13 MET 1 HB3 -0.00 -0.01 0.05 -0.04 2.03 2.03 2baiA13 MET 1 HG2 -0.00 -0.01 -0.10 -0.04 2.63 2.48 2baiA13 MET 1 HG3 -0.00 0.02 -0.05 -0.04 2.56 2.49 2baiA13 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2baiA13 ALA 2 H 0.00 0.20 0.10 -0.55 8.40 8.15 2baiA13 ALA 2 HA 0.00 0.18 0.73 -0.75 4.34 4.50 2baiA13 ALA 2 HB3 0.00 -0.00 0.08 -0.04 1.41 1.44 2baiA13 THR 3 H 0.00 -0.01 -0.23 -0.55 8.28 7.49 2baiA13 THR 3 HA 0.00 0.09 0.38 -0.75 4.39 4.11 2baiA13 THR 3 HB 0.00 0.07 0.14 -0.04 4.32 4.49 2baiA13 THR 3 HG23 0.00 -0.01 -0.28 -0.04 1.22 0.89 2baiA13 THR 4 H 0.00 0.03 0.11 -0.55 8.28 7.87 2baiA13 THR 4 HA 0.00 0.04 0.35 -0.75 4.39 4.03 2baiA13 THR 4 HB 0.00 0.08 0.06 -0.04 4.32 4.42 2baiA13 THR 4 HG23 0.00 0.02 0.09 -0.04 1.22 1.29 2baiA13 MET 5 H 0.00 -0.01 0.15 -0.55 8.47 8.07 2baiA13 MET 5 HA 0.01 -0.07 0.36 -0.75 4.52 4.07 2baiA13 MET 5 HB2 0.01 0.42 -0.17 -0.04 2.15 2.37 2baiA13 MET 5 HB3 0.01 -0.21 0.07 -0.04 2.03 1.87 2baiA13 MET 5 HG2 0.01 -0.08 -0.03 -0.04 2.63 2.49 2baiA13 MET 5 HG3 0.01 0.12 -0.10 -0.04 2.56 2.55 2baiA13 MET 5 HE3 0.01 0.02 -0.01 -0.04 2.10 2.07 2baiA13 GLU 6 H 0.02 -0.01 0.08 -0.55 8.60 8.15 2baiA13 GLU 6 HA 0.02 0.32 0.86 -0.75 4.29 4.74 2baiA13 GLU 6 HB2 0.04 -0.04 0.23 -0.04 2.09 2.28 2baiA13 GLU 6 HB3 0.04 -0.27 0.21 -0.04 1.99 1.93 2baiA13 GLU 6 HG2 0.02 0.17 0.02 -0.04 2.34 2.51 2baiA13 GLU 6 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2baiA13 GLN 7 H 0.03 -0.07 0.17 -0.55 8.47 8.05 2baiA13 GLN 7 HA 0.01 -0.03 0.31 -0.75 4.36 3.90 2baiA13 GLN 7 HB2 0.01 0.26 0.45 -0.04 2.15 2.83 2baiA13 GLN 7 HB3 0.00 -0.03 0.18 -0.04 2.02 2.13 2baiA13 GLN 7 HG2 0.01 -0.37 -0.73 -0.04 2.40 1.28 2baiA13 GLN 7 HG3 0.01 0.29 -0.34 -0.04 2.39 2.31 2baiA13 GLN 7 HE21 0.01 -0.12 -0.03 -0.04 6.97 6.78 2baiA13 GLN 7 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2baiA13 GLU 8 H 0.04 -0.19 0.06 -0.55 8.60 7.96 2baiA13 GLU 8 HA 0.04 -0.21 0.01 -0.75 4.29 3.37 2baiA13 GLU 8 HB2 0.02 0.28 0.50 -0.04 2.09 2.85 2baiA13 GLU 8 HB3 0.02 -0.04 0.03 -0.04 1.99 1.97 2baiA13 GLU 8 HG2 0.01 -0.32 -0.69 -0.04 2.34 1.29 2baiA13 GLU 8 HG3 -0.00 0.23 -0.24 -0.04 2.34 2.29 2baiA13 ILE 9 H 0.05 -0.15 0.01 -0.55 8.25 7.61 2baiA13 ILE 9 HA 0.05 0.16 0.75 -0.75 4.18 4.37 2baiA13 ILE 9 HB 0.03 -0.02 0.07 -0.04 1.89 1.93 2baiA13 ILE 9 HG12 0.03 -0.38 -0.20 -0.04 1.49 0.90 2baiA13 ILE 9 HG13 0.02 0.11 -0.06 -0.04 1.21 1.24 2baiA13 ILE 9 HG23 0.02 0.07 -0.03 -0.04 0.93 0.95 2baiA13 ILE 9 HD13 0.02 0.07 -0.93 -0.04 0.88 0.00 2baiA13 CYS 10 H 0.08 -0.09 0.21 -0.55 8.50 8.16 2baiA13 CYS 10 HA 0.11 0.25 0.89 -0.75 4.58 5.07 2baiA13 CYS 10 HB2 0.11 0.05 -0.63 -0.04 2.97 2.46 2baiA13 CYS 10 HB3 0.22 -0.30 0.01 -0.04 2.97 2.86 2baiA13 ALA 11 H 0.25 0.16 0.10 -0.55 8.40 8.37 2baiA13 ALA 11 HA -0.01 0.21 0.50 -0.75 4.34 4.29 2baiA13 ALA 11 HB3 -0.13 0.02 0.12 -0.04 1.41 1.38 2baiA13 HIS 12 H 0.32 -0.33 -0.77 -0.55 8.41 7.08 2baiA13 HIS 12 HA 0.02 0.29 0.89 -0.75 4.63 5.07 2baiA13 HIS 12 HB2 0.03 -0.02 -0.06 -0.04 3.26 3.17 2baiA13 HIS 12 HB3 0.02 0.12 0.02 -0.04 3.20 3.33 2baiA13 HIS 12 HD2 0.04 -0.29 -0.03 -0.04 6.97 6.65 2baiA13 HIS 12 HE1 0.03 0.03 -0.06 -0.04 7.75 7.71 2baiA13 SER 13 H 0.17 -0.34 0.03 -0.55 8.46 7.77 2baiA13 SER 13 HA 0.07 0.09 0.26 -0.75 4.49 4.16 2baiA13 SER 13 HB2 0.08 0.02 -0.20 -0.04 3.95 3.81 2baiA13 SER 13 HB3 0.06 -0.00 0.27 -0.04 3.93 4.22 2baiA13 MET 14 H 0.09 -0.19 0.15 -0.55 8.47 7.97 2baiA13 MET 14 HA 0.04 0.33 0.47 -0.75 4.52 4.61 2baiA13 MET 14 HB2 0.01 -0.07 -0.31 -0.04 2.15 1.73 2baiA13 MET 14 HB3 0.02 -0.08 -0.14 -0.04 2.03 1.79 2baiA13 MET 14 HG2 0.04 -0.11 0.08 -0.04 2.63 2.61 2baiA13 MET 14 HG3 0.04 0.33 0.12 -0.04 2.56 3.01 2baiA13 MET 14 HE3 0.04 0.05 -0.17 -0.04 2.10 1.98 2baiA13 THR 15 H 0.04 0.24 0.05 -0.55 8.28 8.06 2baiA13 THR 15 HA 0.08 0.11 0.82 -0.75 4.39 4.65 2baiA13 THR 15 HB 0.04 -0.06 0.02 -0.04 4.32 4.29 2baiA13 THR 15 HG23 0.05 0.06 0.13 -0.04 1.22 1.42 2baiA13 PHE 16 H 0.21 0.19 0.15 -0.55 8.34 8.34 2baiA13 PHE 16 HA 0.03 0.11 0.36 -0.75 4.62 4.37 2baiA13 PHE 16 HB2 0.02 0.08 0.18 -0.04 3.15 3.39 2baiA13 PHE 16 HB3 0.02 -0.09 0.19 -0.04 3.06 3.13 2baiA13 PHE 16 HD2 0.02 -0.03 0.05 -0.04 7.28 7.28 2baiA13 PHE 16 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 2baiA13 PHE 16 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 2baiA13 GLU 17 H -0.04 0.07 -0.12 -0.55 8.60 7.96 2baiA13 GLU 17 HA -0.42 0.15 0.45 -0.75 4.29 3.72 2baiA13 GLU 17 HB2 -0.06 0.05 -0.07 -0.04 2.09 1.97 2baiA13 GLU 17 HB3 -0.18 0.08 0.09 -0.04 1.99 1.94 2baiA13 GLU 17 HG2 -0.04 -0.13 0.06 -0.04 2.34 2.19 2baiA13 GLU 17 HG3 -0.08 0.10 0.03 -0.04 2.34 2.34 2baiA13 GLU 18 H 0.02 -0.02 -0.51 -0.55 8.60 7.53 2baiA13 GLU 18 HA 0.04 0.21 0.69 -0.75 4.29 4.47 2baiA13 GLU 18 HB2 0.04 -0.20 0.12 -0.04 2.09 2.01 2baiA13 GLU 18 HB3 0.04 -0.01 0.13 -0.04 1.99 2.11 2baiA13 GLU 18 HG2 0.19 0.04 -0.01 -0.04 2.34 2.51 2baiA13 GLU 18 HG3 0.13 -0.01 -0.09 -0.04 2.34 2.33 2baiA13 CYS 19 H 0.01 0.41 -0.51 -0.55 8.50 7.87 2baiA13 CYS 19 HA -0.17 -0.08 0.38 -0.75 4.58 3.96 2baiA13 CYS 19 HB2 0.15 -0.12 0.05 -0.04 2.97 3.00 2baiA13 CYS 19 HB3 0.13 0.23 0.14 -0.04 2.97 3.43 2baiA13 PRO 20 HA -0.04 0.10 0.45 -0.51 4.44 4.45 2baiA13 PRO 20 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 2baiA13 PRO 20 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 2baiA13 PRO 20 HG2 -0.05 0.10 0.06 -0.04 2.03 2.10 2baiA13 PRO 20 HG3 -0.06 0.00 0.08 -0.04 2.03 2.01 2baiA13 PRO 20 HD2 -0.03 -0.08 -0.51 -0.04 3.68 3.02 2baiA13 PRO 20 HD3 -0.03 0.23 0.00 -0.04 3.65 3.81 2baiA13 LYS 21 H -0.07 0.31 -0.95 -0.55 8.42 7.15 2baiA13 LYS 21 HA -0.04 0.14 0.76 -0.75 4.32 4.43 2baiA13 LYS 21 HB2 0.01 0.26 0.07 -0.04 1.87 2.16 2baiA13 LYS 21 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.70 2baiA13 LYS 21 HG2 -0.04 -0.01 -0.21 -0.04 1.46 1.16 2baiA13 LYS 21 HG3 0.04 0.02 -0.07 -0.04 1.46 1.41 2baiA13 LYS 21 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.57 2baiA13 LYS 21 HD3 -0.07 0.05 -0.01 -0.04 1.68 1.62 2baiA13 LYS 21 HE2 -0.35 0.01 -0.03 -0.04 2.99 2.58 2baiA13 LYS 21 HE3 -0.22 -0.04 0.02 -0.04 2.99 2.71 2baiA13 CYS 22 H -0.18 0.23 -0.15 -0.55 8.50 7.85 2baiA13 CYS 22 HA -0.03 0.10 0.21 -0.75 4.58 4.10 2baiA13 CYS 22 HB2 -0.65 0.08 0.03 -0.04 2.97 2.38 2baiA13 CYS 22 HB3 -0.04 0.02 -0.01 -0.04 2.97 2.90 2baiA13 SER 23 H -0.06 0.08 -0.52 -0.55 8.46 7.41 2baiA13 SER 23 HA 0.03 0.16 0.59 -0.75 4.49 4.52 2baiA13 SER 23 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.90 2baiA13 SER 23 HB3 0.00 0.05 -0.07 -0.04 3.93 3.87 2baiA13 ALA 24 H -0.02 0.12 -0.27 -0.55 8.40 7.68 2baiA13 ALA 24 HA -0.01 0.01 0.32 -0.75 4.34 3.90 2baiA13 ALA 24 HB3 -0.03 0.09 0.18 -0.04 1.41 1.60 2baiA13 LEU 25 H 0.01 0.45 -0.90 -0.55 8.37 7.39 2baiA13 LEU 25 HA 0.04 0.11 0.54 -0.75 4.35 4.29 2baiA13 LEU 25 HB2 0.03 -0.00 -0.42 -0.04 1.64 1.21 2baiA13 LEU 25 HB3 0.08 -0.24 0.01 -0.04 1.64 1.45 2baiA13 LEU 25 HG 0.13 -0.07 0.04 -0.04 1.64 1.71 2baiA13 LEU 25 HD13 0.03 0.02 0.08 -0.04 0.93 1.02 2baiA13 LEU 25 HD23 0.07 0.00 -0.11 -0.04 0.89 0.82 2baiA13 GLN 26 H 0.00 0.25 0.08 -0.55 8.47 8.26 2baiA13 GLN 26 HA 0.02 0.35 0.46 -0.75 4.36 4.44 2baiA13 GLN 26 HB2 -0.03 0.02 0.16 -0.04 2.15 2.25 2baiA13 GLN 26 HB3 -0.04 0.02 0.19 -0.04 2.02 2.15 2baiA13 GLN 26 HG2 -0.16 -0.00 -0.00 -0.04 2.40 2.19 2baiA13 GLN 26 HG3 -0.22 -0.11 -0.08 -0.04 2.39 1.94 2baiA13 GLN 26 HE21 -0.09 -0.01 -0.00 -0.04 6.97 6.83 2baiA13 GLN 26 HE22 -0.10 0.00 -0.03 -0.04 7.69 7.52 2baiA13 TYR 27 H 0.11 -0.06 -0.91 -0.55 8.29 6.88 2baiA13 TYR 27 HA 0.02 0.13 0.43 -0.75 4.56 4.39 2baiA13 TYR 27 HB2 0.01 -0.07 -0.00 -0.04 3.06 2.96 2baiA13 TYR 27 HB3 0.02 0.02 0.05 -0.04 2.98 3.03 2baiA13 TYR 27 HD2 0.01 0.03 0.03 -0.04 7.15 7.18 2baiA13 TYR 27 HE2 0.01 0.00 -0.00 -0.04 6.85 6.81 2baiA13 ARG 28 H 0.10 0.42 -0.62 -0.55 8.46 7.81 2baiA13 ARG 28 HA 0.07 -0.03 0.22 -0.75 4.34 3.85 2baiA13 ARG 28 HB2 0.07 -0.01 0.15 -0.04 1.90 2.07 2baiA13 ARG 28 HB3 0.08 0.03 -0.06 -0.04 1.80 1.81 2baiA13 ARG 28 HG2 0.12 -0.05 -0.55 -0.04 1.67 1.15 2baiA13 ARG 28 HG3 0.09 0.12 -0.05 -0.04 1.67 1.79 2baiA13 ARG 28 HD2 0.06 0.00 0.02 -0.04 3.22 3.26 2baiA13 ARG 28 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 2baiA13 ASN 29 H 0.12 -0.03 -0.78 -0.55 8.53 7.30 2baiA13 ASN 29 HA 0.06 0.19 0.49 -0.75 4.76 4.75 2baiA13 ASN 29 HB2 0.08 -0.10 -0.05 -0.04 2.88 2.76 2baiA13 ASN 29 HB3 0.04 -0.06 -0.08 -0.04 2.79 2.65 2baiA13 ASN 29 HD21 0.00 -0.03 0.01 -0.04 7.03 6.96 2baiA13 ASN 29 HD22 -0.03 -0.04 0.01 -0.04 7.74 7.64 2baiA13 GLY 30 H 0.07 -0.05 -0.64 -0.55 8.43 7.27 2baiA13 GLY 30 HA2 0.03 -0.10 0.26 -0.51 4.01 3.69 2baiA13 GLY 30 HA3 0.07 -0.08 0.16 -0.51 4.01 3.65 2baiA13 PHE 31 H -0.03 -0.04 0.11 -0.55 8.34 7.83 2baiA13 PHE 31 HA 0.05 -0.08 0.36 -0.75 4.62 4.19 2baiA13 PHE 31 HB2 0.01 0.01 -0.69 -0.04 3.15 2.44 2baiA13 PHE 31 HB3 0.02 0.10 -0.01 -0.04 3.06 3.13 2baiA13 PHE 31 HD2 0.01 -0.09 -0.01 -0.04 7.28 7.15 2baiA13 PHE 31 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 2baiA13 PHE 31 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.25 2baiA13 TYR 32 H 0.48 -0.01 0.05 -0.55 8.29 8.26 2baiA13 TYR 32 HA 0.07 0.36 0.70 -0.75 4.56 4.94 2baiA13 TYR 32 HB2 0.05 0.08 -0.12 -0.04 3.06 3.03 2baiA13 TYR 32 HB3 0.09 -0.06 0.04 -0.04 2.98 3.02 2baiA13 TYR 32 HD2 0.03 0.03 0.04 -0.04 7.15 7.21 2baiA13 TYR 32 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83