============================================================================= 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 -0.349 3.789 2.892 -99.200 -91.000 PHE 16 1.000 -0.528 -3.960 5.982 -99.200 -91.000 TYR 27 0.840 11.249 8.747 1.518 -99.200 -91.000 PHE 31 1.000 14.407 0.571 8.553 -99.200 -91.000 TYR 32 0.840 11.196 -1.759 16.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA16 MET 1 HA 0.01 -0.11 0.21 -0.75 4.52 3.88 2baiA16 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 2baiA16 MET 1 HB3 0.01 -0.05 -0.04 -0.04 2.03 1.91 2baiA16 MET 1 HG2 0.01 -0.02 0.06 -0.04 2.63 2.64 2baiA16 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.58 2baiA16 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 2baiA16 ALA 2 H 0.01 -0.03 0.07 -0.55 8.40 7.91 2baiA16 ALA 2 HA 0.01 -0.09 0.38 -0.75 4.34 3.89 2baiA16 ALA 2 HB3 0.01 0.04 -0.08 -0.04 1.41 1.33 2baiA16 THR 3 H 0.01 -0.00 0.13 -0.55 8.28 7.87 2baiA16 THR 3 HA 0.01 0.04 0.35 -0.75 4.39 4.04 2baiA16 THR 3 HB 0.00 0.02 0.16 -0.04 4.32 4.47 2baiA16 THR 3 HG23 0.01 -0.00 0.08 -0.04 1.22 1.26 2baiA16 THR 4 H 0.01 0.19 0.22 -0.55 8.28 8.14 2baiA16 THR 4 HA 0.01 0.21 0.76 -0.75 4.39 4.61 2baiA16 THR 4 HB 0.03 0.19 0.04 -0.04 4.32 4.54 2baiA16 THR 4 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2baiA16 MET 5 H 0.01 0.09 0.19 -0.55 8.47 8.21 2baiA16 MET 5 HA -0.00 0.27 0.95 -0.75 4.52 4.98 2baiA16 MET 5 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.05 2baiA16 MET 5 HB3 0.00 0.05 0.04 -0.04 2.03 2.08 2baiA16 MET 5 HG2 0.00 0.06 -0.23 -0.04 2.63 2.42 2baiA16 MET 5 HG3 0.01 -0.01 -0.09 -0.04 2.56 2.42 2baiA16 MET 5 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2baiA16 GLU 6 H 0.01 -0.01 0.10 -0.55 8.60 8.16 2baiA16 GLU 6 HA 0.02 0.01 0.41 -0.75 4.29 3.98 2baiA16 GLU 6 HB2 -0.03 0.05 -0.32 -0.04 2.09 1.75 2baiA16 GLU 6 HB3 -0.04 0.03 0.23 -0.04 1.99 2.18 2baiA16 GLU 6 HG2 -0.12 -0.01 0.03 -0.04 2.34 2.20 2baiA16 GLU 6 HG3 0.00 -0.06 0.08 -0.04 2.34 2.32 2baiA16 GLN 7 H 0.02 0.13 -0.03 -0.55 8.47 8.04 2baiA16 GLN 7 HA 0.01 0.30 0.94 -0.75 4.36 4.86 2baiA16 GLN 7 HB2 0.01 -0.02 0.03 -0.04 2.15 2.12 2baiA16 GLN 7 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 2baiA16 GLN 7 HG2 0.00 0.15 -0.63 -0.04 2.40 1.88 2baiA16 GLN 7 HG3 0.00 -0.03 -0.11 -0.04 2.39 2.22 2baiA16 GLN 7 HE21 -0.00 0.28 0.01 -0.04 6.97 7.22 2baiA16 GLN 7 HE22 -0.00 -0.06 0.03 -0.04 7.69 7.62 2baiA16 GLU 8 H 0.02 0.10 -0.23 -0.55 8.60 7.95 2baiA16 GLU 8 HA 0.04 -0.14 0.18 -0.75 4.29 3.62 2baiA16 GLU 8 HB2 0.02 0.36 0.00 -0.04 2.09 2.43 2baiA16 GLU 8 HB3 0.02 -0.05 0.19 -0.04 1.99 2.11 2baiA16 GLU 8 HG2 0.02 -0.10 -0.01 -0.04 2.34 2.21 2baiA16 GLU 8 HG3 0.01 0.06 -0.22 -0.04 2.34 2.14 2baiA16 ILE 9 H 0.05 -0.05 -0.19 -0.55 8.25 7.51 2baiA16 ILE 9 HA 0.04 -0.00 0.79 -0.75 4.18 4.26 2baiA16 ILE 9 HB 0.03 -0.12 -0.01 -0.04 1.89 1.75 2baiA16 ILE 9 HG12 0.02 -0.02 -1.11 -0.04 1.49 0.35 2baiA16 ILE 9 HG13 0.02 -0.02 -0.15 -0.04 1.21 1.02 2baiA16 ILE 9 HG23 0.03 0.03 -0.01 -0.04 0.93 0.94 2baiA16 ILE 9 HD13 0.02 -0.01 0.09 -0.04 0.88 0.93 2baiA16 CYS 10 H 0.08 -0.04 0.01 -0.55 8.50 8.00 2baiA16 CYS 10 HA 0.14 0.22 0.92 -0.75 4.58 5.11 2baiA16 CYS 10 HB2 0.12 0.06 -0.30 -0.04 2.97 2.80 2baiA16 CYS 10 HB3 0.27 -0.37 -0.08 -0.04 2.97 2.74 2baiA16 ALA 11 H 0.18 0.19 0.08 -0.55 8.40 8.31 2baiA16 ALA 11 HA -0.04 0.22 0.59 -0.75 4.34 4.35 2baiA16 ALA 11 HB3 -0.18 0.03 0.12 -0.04 1.41 1.34 2baiA16 HIS 12 H 0.27 -0.28 -0.71 -0.55 8.41 7.15 2baiA16 HIS 12 HA -0.01 0.28 0.83 -0.75 4.63 4.97 2baiA16 HIS 12 HB2 -0.04 -0.08 -0.07 -0.04 3.26 3.04 2baiA16 HIS 12 HB3 -0.04 0.09 0.04 -0.04 3.20 3.26 2baiA16 HIS 12 HD2 -0.03 0.10 -0.04 -0.04 6.97 6.95 2baiA16 HIS 12 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 2baiA16 SER 13 H 0.15 -0.20 -0.17 -0.55 8.46 7.69 2baiA16 SER 13 HA 0.03 0.30 0.82 -0.75 4.49 4.89 2baiA16 SER 13 HB2 -0.00 -0.18 -0.02 -0.04 3.95 3.71 2baiA16 SER 13 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2baiA16 MET 14 H 0.03 0.12 -0.13 -0.55 8.47 7.94 2baiA16 MET 14 HA 0.04 0.17 0.86 -0.75 4.52 4.85 2baiA16 MET 14 HB2 0.03 0.08 0.07 -0.04 2.15 2.28 2baiA16 MET 14 HB3 0.02 0.18 0.07 -0.04 2.03 2.26 2baiA16 MET 14 HG2 0.01 -0.07 0.02 -0.04 2.63 2.55 2baiA16 MET 14 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 2baiA16 MET 14 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 2baiA16 THR 15 H 0.03 0.21 0.05 -0.55 8.28 8.03 2baiA16 THR 15 HA 0.10 0.21 0.78 -0.75 4.39 4.73 2baiA16 THR 15 HB 0.06 0.06 0.10 -0.04 4.32 4.49 2baiA16 THR 15 HG23 0.03 0.09 -0.04 -0.04 1.22 1.26 2baiA16 PHE 16 H 0.29 0.24 0.10 -0.55 8.34 8.41 2baiA16 PHE 16 HA -0.05 0.12 0.16 -0.75 4.62 4.10 2baiA16 PHE 16 HB2 -0.01 -0.03 0.14 -0.04 3.15 3.21 2baiA16 PHE 16 HB3 -0.02 0.10 -0.10 -0.04 3.06 2.99 2baiA16 PHE 16 HD2 -0.02 -0.05 -0.03 -0.04 7.28 7.15 2baiA16 PHE 16 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 2baiA16 PHE 16 HZ -0.01 0.05 -0.01 -0.04 7.32 7.31 2baiA16 GLU 17 H 0.12 0.04 -0.33 -0.55 8.60 7.88 2baiA16 GLU 17 HA 0.04 0.13 0.36 -0.75 4.29 4.06 2baiA16 GLU 17 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 2baiA16 GLU 17 HB3 0.05 -0.07 0.06 -0.04 1.99 1.98 2baiA16 GLU 17 HG2 0.02 -0.11 -0.15 -0.04 2.34 2.06 2baiA16 GLU 17 HG3 0.01 0.07 -0.45 -0.04 2.34 1.93 2baiA16 GLU 18 H 0.02 0.25 -0.27 -0.55 8.60 8.05 2baiA16 GLU 18 HA -0.03 0.26 0.95 -0.75 4.29 4.72 2baiA16 GLU 18 HB2 0.00 -0.08 0.04 -0.04 2.09 2.01 2baiA16 GLU 18 HB3 -0.00 -0.11 0.06 -0.04 1.99 1.89 2baiA16 GLU 18 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 2baiA16 GLU 18 HG3 -0.01 0.08 0.09 -0.04 2.34 2.46 2baiA16 CYS 19 H -0.06 0.21 -0.25 -0.55 8.50 7.86 2baiA16 CYS 19 HA -0.13 0.17 0.86 -0.75 4.58 4.72 2baiA16 CYS 19 HB2 -0.03 -0.18 -0.41 -0.04 2.97 2.31 2baiA16 CYS 19 HB3 -0.17 0.01 -0.26 -0.04 2.97 2.50 2baiA16 PRO 20 HA -0.36 0.08 0.55 -0.51 4.44 4.20 2baiA16 PRO 20 HB2 -0.11 0.00 -0.02 -0.04 2.28 2.11 2baiA16 PRO 20 HB3 -0.11 0.02 0.09 -0.04 2.02 1.98 2baiA16 PRO 20 HG2 -0.08 -0.02 -0.02 -0.04 2.03 1.88 2baiA16 PRO 20 HG3 -0.05 0.23 0.04 -0.04 2.03 2.22 2baiA16 PRO 20 HD2 -0.09 0.11 -0.56 -0.04 3.68 3.10 2baiA16 PRO 20 HD3 -0.08 -0.26 -0.72 -0.04 3.65 2.56 2baiA16 LYS 21 H -0.15 0.18 -0.25 -0.55 8.42 7.65 2baiA16 LYS 21 HA -0.13 0.17 0.47 -0.75 4.32 4.07 2baiA16 LYS 21 HB2 -0.10 0.01 0.01 -0.04 1.87 1.75 2baiA16 LYS 21 HB3 -0.11 0.05 -0.15 -0.04 1.79 1.54 2baiA16 LYS 21 HG2 -0.11 0.10 -0.02 -0.04 1.46 1.39 2baiA16 LYS 21 HG3 -0.09 -0.01 -0.03 -0.04 1.46 1.29 2baiA16 LYS 21 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 2baiA16 LYS 21 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 2baiA16 LYS 21 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.83 2baiA16 LYS 21 HE3 -0.09 0.04 -0.03 -0.04 2.99 2.87 2baiA16 CYS 22 H -0.22 0.03 -0.37 -0.55 8.50 7.39 2baiA16 CYS 22 HA -0.11 0.08 0.19 -0.75 4.58 3.98 2baiA16 CYS 22 HB2 -0.23 0.03 0.01 -0.04 2.97 2.75 2baiA16 CYS 22 HB3 -0.34 -0.11 0.01 -0.04 2.97 2.48 2baiA16 SER 23 H -0.27 0.04 -1.04 -0.55 8.46 6.65 2baiA16 SER 23 HA -0.11 0.16 0.63 -0.75 4.49 4.41 2baiA16 SER 23 HB2 -0.32 0.05 0.07 -0.04 3.95 3.71 2baiA16 SER 23 HB3 -0.13 0.02 -0.04 -0.04 3.93 3.73 2baiA16 ALA 24 H -0.15 0.23 -0.06 -0.55 8.40 7.88 2baiA16 ALA 24 HA -0.10 0.13 0.84 -0.75 4.34 4.46 2baiA16 ALA 24 HB3 -0.13 -0.01 0.17 -0.04 1.41 1.40 2baiA16 LEU 25 H -0.07 0.31 -0.48 -0.55 8.37 7.58 2baiA16 LEU 25 HA -0.19 0.19 0.57 -0.75 4.35 4.17 2baiA16 LEU 25 HB2 -0.09 0.20 -0.12 -0.04 1.64 1.58 2baiA16 LEU 25 HB3 -0.14 -0.15 -0.05 -0.04 1.64 1.27 2baiA16 LEU 25 HG -0.23 0.02 -0.10 -0.04 1.64 1.29 2baiA16 LEU 25 HD13 -0.09 0.03 -0.04 -0.04 0.93 0.79 2baiA16 LEU 25 HD23 -0.78 -0.01 0.02 -0.04 0.89 0.07 2baiA16 GLN 26 H -0.10 0.10 -0.37 -0.55 8.47 7.56 2baiA16 GLN 26 HA -0.10 -0.03 0.24 -0.75 4.36 3.72 2baiA16 GLN 26 HB2 -0.03 0.16 -0.34 -0.04 2.15 1.90 2baiA16 GLN 26 HB3 0.01 -0.01 0.18 -0.04 2.02 2.16 2baiA16 GLN 26 HG2 -0.39 -0.02 0.01 -0.04 2.40 1.95 2baiA16 GLN 26 HG3 -0.36 -0.03 -0.09 -0.04 2.39 1.87 2baiA16 GLN 26 HE21 -0.20 0.04 -0.05 -0.04 6.97 6.71 2baiA16 GLN 26 HE22 -0.12 -0.02 -0.03 -0.04 7.69 7.48 2baiA16 TYR 27 H 0.18 -0.05 -0.68 -0.55 8.29 7.19 2baiA16 TYR 27 HA 0.03 0.27 0.82 -0.75 4.56 4.93 2baiA16 TYR 27 HB2 0.01 -0.06 -0.08 -0.04 3.06 2.88 2baiA16 TYR 27 HB3 0.02 0.01 0.13 -0.04 2.98 3.10 2baiA16 TYR 27 HD2 0.00 0.02 -0.29 -0.04 7.15 6.84 2baiA16 TYR 27 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.77 2baiA16 ARG 28 H 0.20 0.11 -0.34 -0.55 8.46 7.88 2baiA16 ARG 28 HA 0.15 -0.01 0.28 -0.75 4.34 4.00 2baiA16 ARG 28 HB2 0.05 0.14 -0.43 -0.04 1.90 1.62 2baiA16 ARG 28 HB3 0.05 0.03 0.20 -0.04 1.80 2.04 2baiA16 ARG 28 HG2 0.09 -0.02 -0.02 -0.04 1.67 1.68 2baiA16 ARG 28 HG3 0.03 0.03 -0.03 -0.04 1.67 1.66 2baiA16 ARG 28 HD2 0.01 0.02 0.06 -0.04 3.22 3.27 2baiA16 ARG 28 HD3 0.04 -0.06 0.08 -0.04 3.22 3.24 2baiA16 ASN 29 H 0.15 -0.11 -0.67 -0.55 8.53 7.35 2baiA16 ASN 29 HA 0.08 0.22 0.65 -0.75 4.76 4.96 2baiA16 ASN 29 HB2 0.12 -0.14 -0.07 -0.04 2.88 2.75 2baiA16 ASN 29 HB3 0.08 0.10 0.07 -0.04 2.79 3.01 2baiA16 ASN 29 HD21 0.17 -0.04 -0.02 -0.04 7.03 7.09 2baiA16 ASN 29 HD22 0.11 -0.01 0.00 -0.04 7.74 7.80 2baiA16 GLY 30 H 0.14 -0.15 -0.54 -0.55 8.43 7.34 2baiA16 GLY 30 HA2 0.12 0.00 0.21 -0.51 4.01 3.83 2baiA16 GLY 30 HA3 0.09 0.25 0.81 -0.51 4.01 4.66 2baiA16 PHE 31 H 0.21 0.19 -0.02 -0.55 8.34 8.17 2baiA16 PHE 31 HA 0.06 0.25 0.92 -0.75 4.62 5.09 2baiA16 PHE 31 HB2 0.05 -0.09 -0.07 -0.04 3.15 3.00 2baiA16 PHE 31 HB3 0.05 -0.03 0.15 -0.04 3.06 3.19 2baiA16 PHE 31 HD2 0.05 0.01 -0.06 -0.04 7.28 7.23 2baiA16 PHE 31 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 2baiA16 PHE 31 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 2baiA16 TYR 32 H 0.34 0.35 -0.06 -0.55 8.29 8.37 2baiA16 TYR 32 HA -0.14 0.21 0.49 -0.75 4.56 4.36 2baiA16 TYR 32 HB2 -0.01 0.05 -0.29 -0.04 3.06 2.77 2baiA16 TYR 32 HB3 0.04 0.02 -0.07 -0.04 2.98 2.93 2baiA16 TYR 32 HD2 -0.03 0.00 0.01 -0.04 7.15 7.10 2baiA16 TYR 32 HE2 -0.02 0.00 0.00 -0.04 6.85 6.80