============================================================================= 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 -0.406 2.720 3.613 -99.200 -91.000 PHE 16 1.000 -6.142 -5.801 4.404 -99.200 -91.000 TYR 27 0.840 10.326 5.555 -6.817 -99.200 -91.000 PHE 31 1.000 4.938 12.182 7.617 -99.200 -91.000 TYR 32 0.840 5.421 16.955 5.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA10 MET 1 HA 0.01 -0.04 0.15 -0.75 4.52 3.89 2baiA10 MET 1 HB2 0.02 -0.01 -0.08 -0.04 2.15 2.04 2baiA10 MET 1 HB3 0.01 -0.03 -0.07 -0.04 2.03 1.90 2baiA10 MET 1 HG2 0.01 -0.00 0.02 -0.04 2.63 2.61 2baiA10 MET 1 HG3 0.00 0.00 -0.00 -0.04 2.56 2.52 2baiA10 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.05 2baiA10 ALA 2 H 0.02 0.15 0.01 -0.55 8.40 8.03 2baiA10 ALA 2 HA 0.03 0.18 0.92 -0.75 4.34 4.71 2baiA10 ALA 2 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 2baiA10 THR 3 H 0.04 0.30 -0.11 -0.55 8.28 7.96 2baiA10 THR 3 HA 0.02 0.11 0.73 -0.75 4.39 4.50 2baiA10 THR 3 HB 0.02 0.07 -0.11 -0.04 4.32 4.26 2baiA10 THR 3 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 2baiA10 THR 4 H 0.02 0.14 -0.03 -0.55 8.28 7.86 2baiA10 THR 4 HA 0.04 0.17 0.84 -0.75 4.39 4.68 2baiA10 THR 4 HB 0.00 0.04 0.17 -0.04 4.32 4.49 2baiA10 THR 4 HG23 -0.02 0.02 0.10 -0.04 1.22 1.27 2baiA10 MET 5 H -0.00 0.18 0.13 -0.55 8.47 8.22 2baiA10 MET 5 HA -0.00 0.06 0.32 -0.75 4.52 4.14 2baiA10 MET 5 HB2 0.01 0.15 0.19 -0.04 2.15 2.46 2baiA10 MET 5 HB3 0.01 0.02 0.07 -0.04 2.03 2.09 2baiA10 MET 5 HG2 0.01 -0.16 -0.44 -0.04 2.63 2.00 2baiA10 MET 5 HG3 0.01 0.14 -0.50 -0.04 2.56 2.17 2baiA10 MET 5 HE3 0.01 0.00 -0.06 -0.04 2.10 2.00 2baiA10 GLU 6 H 0.02 -0.04 -0.60 -0.55 8.60 7.44 2baiA10 GLU 6 HA 0.04 -0.11 0.30 -0.75 4.29 3.77 2baiA10 GLU 6 HB2 -0.00 0.16 -0.03 -0.04 2.09 2.17 2baiA10 GLU 6 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 2baiA10 GLU 6 HG2 -0.02 -0.13 -0.04 -0.04 2.34 2.11 2baiA10 GLU 6 HG3 -0.04 0.07 -0.03 -0.04 2.34 2.30 2baiA10 GLN 7 H 0.04 -0.11 -0.03 -0.55 8.47 7.82 2baiA10 GLN 7 HA 0.01 0.27 0.93 -0.75 4.36 4.82 2baiA10 GLN 7 HB2 0.02 -0.03 -0.08 -0.04 2.15 2.02 2baiA10 GLN 7 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 2baiA10 GLN 7 HG2 0.01 0.34 -0.89 -0.04 2.40 1.83 2baiA10 GLN 7 HG3 0.01 -0.03 -0.24 -0.04 2.39 2.10 2baiA10 GLN 7 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.85 2baiA10 GLN 7 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2baiA10 GLU 8 H 0.03 0.00 -0.04 -0.55 8.60 8.05 2baiA10 GLU 8 HA 0.03 -0.18 -0.12 -0.75 4.29 3.26 2baiA10 GLU 8 HB2 0.01 0.11 0.38 -0.04 2.09 2.55 2baiA10 GLU 8 HB3 0.01 0.02 -0.31 -0.04 1.99 1.67 2baiA10 GLU 8 HG2 0.00 0.03 -0.03 -0.04 2.34 2.31 2baiA10 GLU 8 HG3 0.01 -0.15 -0.42 -0.04 2.34 1.74 2baiA10 ILE 9 H 0.05 -0.02 0.02 -0.55 8.25 7.75 2baiA10 ILE 9 HA 0.03 0.14 0.79 -0.75 4.18 4.38 2baiA10 ILE 9 HB 0.04 0.07 0.17 -0.04 1.89 2.13 2baiA10 ILE 9 HG12 0.04 0.17 -0.06 -0.04 1.49 1.61 2baiA10 ILE 9 HG13 0.03 -0.18 -0.39 -0.04 1.21 0.64 2baiA10 ILE 9 HG23 0.02 0.02 0.01 -0.04 0.93 0.94 2baiA10 ILE 9 HD13 0.08 -0.03 0.19 -0.04 0.88 1.08 2baiA10 CYS 10 H 0.04 -0.13 0.21 -0.55 8.50 8.07 2baiA10 CYS 10 HA 0.00 0.29 0.94 -0.75 4.58 5.05 2baiA10 CYS 10 HB2 0.00 0.09 -0.51 -0.04 2.97 2.51 2baiA10 CYS 10 HB3 0.14 -0.31 0.04 -0.04 2.97 2.79 2baiA10 ALA 11 H 0.12 0.18 0.11 -0.55 8.40 8.26 2baiA10 ALA 11 HA -0.06 0.20 0.48 -0.75 4.34 4.21 2baiA10 ALA 11 HB3 -0.23 0.02 0.11 -0.04 1.41 1.27 2baiA10 HIS 12 H 0.26 -0.36 -0.80 -0.55 8.41 6.97 2baiA10 HIS 12 HA -0.02 0.29 0.87 -0.75 4.63 5.02 2baiA10 HIS 12 HB2 -0.02 -0.02 -0.11 -0.04 3.26 3.08 2baiA10 HIS 12 HB3 -0.01 0.14 -0.01 -0.04 3.20 3.27 2baiA10 HIS 12 HD2 0.01 0.09 -0.16 -0.04 6.97 6.87 2baiA10 HIS 12 HE1 -0.07 -0.00 -0.02 -0.04 7.75 7.61 2baiA10 SER 13 H 0.12 -0.35 0.02 -0.55 8.46 7.70 2baiA10 SER 13 HA 0.03 0.09 0.25 -0.75 4.49 4.10 2baiA10 SER 13 HB2 0.02 0.05 -0.16 -0.04 3.95 3.81 2baiA10 SER 13 HB3 -0.00 -0.04 0.25 -0.04 3.93 4.10 2baiA10 MET 14 H 0.03 -0.17 0.15 -0.55 8.47 7.93 2baiA10 MET 14 HA -0.01 0.31 0.55 -0.75 4.52 4.61 2baiA10 MET 14 HB2 -0.08 -0.11 -0.24 -0.04 2.15 1.68 2baiA10 MET 14 HB3 -0.05 -0.14 -0.21 -0.04 2.03 1.59 2baiA10 MET 14 HG2 -0.05 0.07 0.00 -0.04 2.63 2.61 2baiA10 MET 14 HG3 -0.03 0.05 0.13 -0.04 2.56 2.67 2baiA10 MET 14 HE3 -0.05 -0.02 -0.01 -0.04 2.10 1.99 2baiA10 THR 15 H -0.00 0.23 0.04 -0.55 8.28 8.00 2baiA10 THR 15 HA 0.07 0.11 0.78 -0.75 4.39 4.60 2baiA10 THR 15 HB 0.06 -0.08 -0.06 -0.04 4.32 4.19 2baiA10 THR 15 HG23 0.06 0.02 -0.31 -0.04 1.22 0.95 2baiA10 PHE 16 H 0.28 0.21 0.12 -0.55 8.34 8.40 2baiA10 PHE 16 HA 0.01 0.10 0.34 -0.75 4.62 4.32 2baiA10 PHE 16 HB2 0.01 -0.06 0.19 -0.04 3.15 3.24 2baiA10 PHE 16 HB3 0.00 0.09 -0.04 -0.04 3.06 3.07 2baiA10 PHE 16 HD2 0.01 -0.01 0.06 -0.04 7.28 7.30 2baiA10 PHE 16 HE2 0.01 0.05 0.04 -0.04 7.38 7.44 2baiA10 PHE 16 HZ 0.01 0.04 0.03 -0.04 7.32 7.37 2baiA10 GLU 17 H 0.13 0.02 -0.34 -0.55 8.60 7.86 2baiA10 GLU 17 HA 0.07 0.18 0.56 -0.75 4.29 4.36 2baiA10 GLU 17 HB2 0.03 0.06 -0.08 -0.04 2.09 2.05 2baiA10 GLU 17 HB3 0.04 0.07 0.07 -0.04 1.99 2.13 2baiA10 GLU 17 HG2 0.07 -0.12 -0.01 -0.04 2.34 2.24 2baiA10 GLU 17 HG3 0.04 0.10 -0.01 -0.04 2.34 2.43 2baiA10 GLU 18 H 0.02 -0.05 -0.25 -0.55 8.60 7.78 2baiA10 GLU 18 HA -0.02 0.24 0.70 -0.75 4.29 4.46 2baiA10 GLU 18 HB2 -0.00 -0.18 0.14 -0.04 2.09 2.01 2baiA10 GLU 18 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.06 2baiA10 GLU 18 HG2 -0.02 0.07 0.05 -0.04 2.34 2.39 2baiA10 GLU 18 HG3 -0.02 0.09 0.02 -0.04 2.34 2.39 2baiA10 CYS 19 H -0.04 0.26 -0.63 -0.55 8.50 7.54 2baiA10 CYS 19 HA -0.24 -0.08 0.35 -0.75 4.58 3.85 2baiA10 CYS 19 HB2 -0.16 -0.12 -0.10 -0.04 2.97 2.55 2baiA10 CYS 19 HB3 -0.11 0.30 0.07 -0.04 2.97 3.19 2baiA10 PRO 20 HA -0.07 0.08 0.44 -0.51 4.44 4.39 2baiA10 PRO 20 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 2baiA10 PRO 20 HB3 -0.02 0.01 0.08 -0.04 2.02 2.06 2baiA10 PRO 20 HG2 -0.01 0.10 0.06 -0.04 2.03 2.13 2baiA10 PRO 20 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 2baiA10 PRO 20 HD2 -0.04 -0.09 -0.49 -0.04 3.68 3.02 2baiA10 PRO 20 HD3 -0.04 0.16 -0.11 -0.04 3.65 3.63 2baiA10 LYS 21 H -0.11 0.23 -0.99 -0.55 8.42 7.00 2baiA10 LYS 21 HA -0.04 0.26 0.75 -0.75 4.32 4.54 2baiA10 LYS 21 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.80 2baiA10 LYS 21 HB3 -0.05 0.01 -0.10 -0.04 1.79 1.61 2baiA10 LYS 21 HG2 -0.02 0.19 0.08 -0.04 1.46 1.68 2baiA10 LYS 21 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 2baiA10 LYS 21 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 2baiA10 LYS 21 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2baiA10 LYS 21 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 2baiA10 LYS 21 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2baiA10 CYS 22 H -0.23 0.17 -0.20 -0.55 8.50 7.70 2baiA10 CYS 22 HA -0.09 0.07 0.18 -0.75 4.58 3.98 2baiA10 CYS 22 HB2 -0.77 0.05 0.03 -0.04 2.97 2.24 2baiA10 CYS 22 HB3 -0.16 0.01 -0.06 -0.04 2.97 2.72 2baiA10 SER 23 H -0.08 0.05 -0.39 -0.55 8.46 7.50 2baiA10 SER 23 HA 0.06 0.19 0.58 -0.75 4.49 4.57 2baiA10 SER 23 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.90 2baiA10 SER 23 HB3 0.02 0.03 -0.12 -0.04 3.93 3.82 2baiA10 ALA 24 H -0.02 0.08 -0.40 -0.55 8.40 7.51 2baiA10 ALA 24 HA 0.02 0.01 0.43 -0.75 4.34 4.05 2baiA10 ALA 24 HB3 -0.00 -0.02 0.26 -0.04 1.41 1.60 2baiA10 LEU 25 H 0.04 0.68 -0.08 -0.55 8.37 8.47 2baiA10 LEU 25 HA 0.08 0.01 0.62 -0.75 4.35 4.30 2baiA10 LEU 25 HB2 0.01 0.41 -0.48 -0.04 1.64 1.54 2baiA10 LEU 25 HB3 0.07 -0.03 0.05 -0.04 1.64 1.68 2baiA10 LEU 25 HG 0.09 -0.16 0.04 -0.04 1.64 1.57 2baiA10 LEU 25 HD13 -0.02 0.07 0.03 -0.04 0.93 0.96 2baiA10 LEU 25 HD23 -0.14 -0.03 -0.05 -0.04 0.89 0.64 2baiA10 GLN 26 H 0.07 0.13 0.04 -0.55 8.47 8.17 2baiA10 GLN 26 HA 0.05 0.06 0.35 -0.75 4.36 4.06 2baiA10 GLN 26 HB2 0.03 -0.02 0.13 -0.04 2.15 2.25 2baiA10 GLN 26 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.96 2baiA10 GLN 26 HG2 0.02 0.03 0.09 -0.04 2.40 2.49 2baiA10 GLN 26 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 2baiA10 GLN 26 HE21 -0.07 -0.02 -0.12 -0.04 6.97 6.71 2baiA10 GLN 26 HE22 -0.06 -0.03 -0.10 -0.04 7.69 7.46 2baiA10 TYR 27 H 0.26 -0.12 -0.77 -0.55 8.29 7.11 2baiA10 TYR 27 HA 0.01 -0.01 0.30 -0.75 4.56 4.10 2baiA10 TYR 27 HB2 0.01 0.05 -0.01 -0.04 3.06 3.06 2baiA10 TYR 27 HB3 0.01 -0.16 -0.01 -0.04 2.98 2.77 2baiA10 TYR 27 HD2 0.00 -0.04 0.03 -0.04 7.15 7.10 2baiA10 TYR 27 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 2baiA10 ARG 28 H 0.10 0.07 0.17 -0.55 8.46 8.25 2baiA10 ARG 28 HA 0.05 0.13 0.39 -0.75 4.34 4.16 2baiA10 ARG 28 HB2 0.05 -0.07 0.16 -0.04 1.90 2.00 2baiA10 ARG 28 HB3 0.07 0.01 -0.04 -0.04 1.80 1.80 2baiA10 ARG 28 HG2 0.04 0.10 0.12 -0.04 1.67 1.89 2baiA10 ARG 28 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 2baiA10 ARG 28 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 2baiA10 ARG 28 HD3 0.02 0.06 -0.02 -0.04 3.22 3.24 2baiA10 ASN 29 H 0.18 -0.12 -0.71 -0.55 8.53 7.33 2baiA10 ASN 29 HA 0.04 -0.05 0.22 -0.75 4.76 4.22 2baiA10 ASN 29 HB2 0.09 -0.07 -0.03 -0.04 2.88 2.83 2baiA10 ASN 29 HB3 0.06 0.13 -0.14 -0.04 2.79 2.79 2baiA10 ASN 29 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 2baiA10 ASN 29 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 2baiA10 GLY 30 H 0.09 0.47 -0.55 -0.55 8.43 7.90 2baiA10 GLY 30 HA2 0.12 -0.09 0.31 -0.51 4.01 3.84 2baiA10 GLY 30 HA3 0.11 0.02 0.24 -0.51 4.01 3.86 2baiA10 PHE 31 H 0.28 0.00 0.16 -0.55 8.34 8.23 2baiA10 PHE 31 HA 0.12 0.00 0.41 -0.75 4.62 4.40 2baiA10 PHE 31 HB2 0.07 -0.02 0.18 -0.04 3.15 3.34 2baiA10 PHE 31 HB3 0.08 -0.00 0.06 -0.04 3.06 3.16 2baiA10 PHE 31 HD2 0.06 0.01 -0.05 -0.04 7.28 7.26 2baiA10 PHE 31 HE2 -0.07 -0.01 0.00 -0.04 7.38 7.26 2baiA10 PHE 31 HZ 0.07 -0.01 0.01 -0.04 7.32 7.34 2baiA10 TYR 32 H -0.15 0.07 0.13 -0.55 8.29 7.79 2baiA10 TYR 32 HA -0.07 -0.00 0.23 -0.75 4.56 3.96 2baiA10 TYR 32 HB2 0.18 0.04 -0.45 -0.04 3.06 2.79 2baiA10 TYR 32 HB3 0.05 -0.00 0.07 -0.04 2.98 3.06 2baiA10 TYR 32 HD2 -0.36 -0.03 0.01 -0.04 7.15 6.73 2baiA10 TYR 32 HE2 -0.12 -0.01 0.01 -0.04 6.85 6.69