============================================================================= 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 -0.365 3.741 2.903 -99.200 -91.000 PHE 16 1.000 -2.040 -3.885 5.999 -99.200 -91.000 TYR 27 0.840 8.745 10.085 5.636 -99.200 -91.000 PHE 31 1.000 8.717 5.603 -5.044 -99.200 -91.000 TYR 32 0.840 2.419 3.543 -11.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA17 MET 1 HA -0.01 -0.07 0.17 -0.75 4.52 3.86 2baiA17 MET 1 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 2baiA17 MET 1 HB3 0.00 -0.09 -0.02 -0.04 2.03 1.88 2baiA17 MET 1 HG2 -0.03 -0.03 0.00 -0.04 2.63 2.53 2baiA17 MET 1 HG3 -0.03 0.04 0.02 -0.04 2.56 2.55 2baiA17 MET 1 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.05 2baiA17 ALA 2 H 0.01 0.18 -0.05 -0.55 8.40 7.99 2baiA17 ALA 2 HA 0.02 0.21 0.84 -0.75 4.34 4.66 2baiA17 ALA 2 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2baiA17 THR 3 H 0.04 0.26 -0.49 -0.55 8.28 7.54 2baiA17 THR 3 HA 0.11 0.21 0.87 -0.75 4.39 4.83 2baiA17 THR 3 HB 0.08 0.09 0.06 -0.04 4.32 4.50 2baiA17 THR 3 HG23 0.13 -0.02 0.06 -0.04 1.22 1.35 2baiA17 THR 4 H 0.05 0.13 -0.29 -0.55 8.28 7.62 2baiA17 THR 4 HA 0.07 0.24 0.80 -0.75 4.39 4.75 2baiA17 THR 4 HB 0.03 0.05 0.07 -0.04 4.32 4.42 2baiA17 THR 4 HG23 0.03 0.01 0.08 -0.04 1.22 1.30 2baiA17 MET 5 H 0.07 0.03 -0.35 -0.55 8.47 7.67 2baiA17 MET 5 HA 0.02 0.28 0.94 -0.75 4.52 5.00 2baiA17 MET 5 HB2 0.03 -0.03 0.00 -0.04 2.15 2.11 2baiA17 MET 5 HB3 0.02 0.02 0.04 -0.04 2.03 2.07 2baiA17 MET 5 HG2 0.01 0.01 -0.03 -0.04 2.63 2.58 2baiA17 MET 5 HG3 0.01 0.14 -0.00 -0.04 2.56 2.67 2baiA17 MET 5 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 2baiA17 GLU 6 H 0.03 0.09 -0.01 -0.55 8.60 8.16 2baiA17 GLU 6 HA -0.01 0.01 0.34 -0.75 4.29 3.87 2baiA17 GLU 6 HB2 -0.07 0.16 0.44 -0.04 2.09 2.58 2baiA17 GLU 6 HB3 -0.02 -0.03 -0.24 -0.04 1.99 1.66 2baiA17 GLU 6 HG2 -0.03 -0.03 0.10 -0.04 2.34 2.34 2baiA17 GLU 6 HG3 -0.05 -0.02 -0.11 -0.04 2.34 2.12 2baiA17 GLN 7 H 0.07 0.18 0.19 -0.55 8.47 8.36 2baiA17 GLN 7 HA 0.02 0.27 0.87 -0.75 4.36 4.77 2baiA17 GLN 7 HB2 0.05 0.07 0.11 -0.04 2.15 2.34 2baiA17 GLN 7 HB3 0.03 -0.03 0.19 -0.04 2.02 2.16 2baiA17 GLN 7 HG2 0.03 -0.36 -0.42 -0.04 2.40 1.60 2baiA17 GLN 7 HG3 0.03 0.08 -0.04 -0.04 2.39 2.42 2baiA17 GLN 7 HE21 0.01 -0.22 -0.22 -0.04 6.97 6.51 2baiA17 GLN 7 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2baiA17 GLU 8 H 0.04 0.21 0.08 -0.55 8.60 8.39 2baiA17 GLU 8 HA 0.07 0.09 0.82 -0.75 4.29 4.52 2baiA17 GLU 8 HB2 0.04 -0.02 0.18 -0.04 2.09 2.25 2baiA17 GLU 8 HB3 0.04 0.02 0.03 -0.04 1.99 2.03 2baiA17 GLU 8 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 2baiA17 GLU 8 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 2baiA17 ILE 9 H 0.08 0.12 -0.44 -0.55 8.25 7.45 2baiA17 ILE 9 HA 0.05 -0.04 0.85 -0.75 4.18 4.29 2baiA17 ILE 9 HB 0.04 -0.04 0.06 -0.04 1.89 1.91 2baiA17 ILE 9 HG12 0.04 -0.36 -0.79 -0.04 1.49 0.33 2baiA17 ILE 9 HG13 0.03 0.01 -0.10 -0.04 1.21 1.11 2baiA17 ILE 9 HG23 0.03 0.02 0.01 -0.04 0.93 0.94 2baiA17 ILE 9 HD13 0.03 0.00 0.08 -0.04 0.88 0.95 2baiA17 CYS 10 H 0.07 -0.06 -0.02 -0.55 8.50 7.94 2baiA17 CYS 10 HA 0.11 0.25 0.83 -0.75 4.58 5.01 2baiA17 CYS 10 HB2 0.04 0.06 -0.37 -0.04 2.97 2.66 2baiA17 CYS 10 HB3 0.21 -0.40 -0.11 -0.04 2.97 2.63 2baiA17 ALA 11 H 0.14 0.18 0.01 -0.55 8.40 8.19 2baiA17 ALA 11 HA -0.07 0.22 0.56 -0.75 4.34 4.31 2baiA17 ALA 11 HB3 -0.25 0.01 0.06 -0.04 1.41 1.18 2baiA17 HIS 12 H 0.25 -0.25 -0.77 -0.55 8.41 7.09 2baiA17 HIS 12 HA -0.01 0.31 0.72 -0.75 4.63 4.89 2baiA17 HIS 12 HB2 -0.01 -0.11 -0.10 -0.04 3.26 3.00 2baiA17 HIS 12 HB3 -0.01 0.16 -0.03 -0.04 3.20 3.28 2baiA17 HIS 12 HD2 -0.02 0.16 -0.18 -0.04 6.97 6.89 2baiA17 HIS 12 HE1 -0.09 0.01 -0.08 -0.04 7.75 7.56 2baiA17 SER 13 H 0.15 -0.18 -0.17 -0.55 8.46 7.72 2baiA17 SER 13 HA 0.07 0.31 0.85 -0.75 4.49 4.96 2baiA17 SER 13 HB2 0.02 -0.18 0.02 -0.04 3.95 3.77 2baiA17 SER 13 HB3 0.05 0.04 0.02 -0.04 3.93 4.01 2baiA17 MET 14 H 0.04 0.13 -0.09 -0.55 8.47 8.01 2baiA17 MET 14 HA 0.05 0.14 0.86 -0.75 4.52 4.82 2baiA17 MET 14 HB2 0.05 0.08 0.05 -0.04 2.15 2.28 2baiA17 MET 14 HB3 0.04 0.16 0.09 -0.04 2.03 2.27 2baiA17 MET 14 HG2 0.04 -0.10 0.02 -0.04 2.63 2.54 2baiA17 MET 14 HG3 0.04 0.04 0.02 -0.04 2.56 2.62 2baiA17 MET 14 HE3 0.05 0.02 -0.00 -0.04 2.10 2.13 2baiA17 THR 15 H 0.05 0.12 0.07 -0.55 8.28 7.98 2baiA17 THR 15 HA 0.15 0.37 0.83 -0.75 4.39 4.98 2baiA17 THR 15 HB 0.11 0.14 0.19 -0.04 4.32 4.72 2baiA17 THR 15 HG23 0.06 0.05 -0.05 -0.04 1.22 1.23 2baiA17 PHE 16 H 0.39 0.31 0.15 -0.55 8.34 8.64 2baiA17 PHE 16 HA -0.02 0.14 0.29 -0.75 4.62 4.27 2baiA17 PHE 16 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 2baiA17 PHE 16 HB3 -0.01 0.08 -0.05 -0.04 3.06 3.04 2baiA17 PHE 16 HD2 0.00 -0.04 0.01 -0.04 7.28 7.21 2baiA17 PHE 16 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 2baiA17 PHE 16 HZ 0.02 0.08 -0.03 -0.04 7.32 7.35 2baiA17 GLU 17 H 0.13 0.04 -0.20 -0.55 8.60 8.02 2baiA17 GLU 17 HA 0.06 0.20 0.53 -0.75 4.29 4.33 2baiA17 GLU 17 HB2 0.04 0.05 -0.06 -0.04 2.09 2.08 2baiA17 GLU 17 HB3 0.04 0.08 0.08 -0.04 1.99 2.15 2baiA17 GLU 17 HG2 0.08 -0.14 0.06 -0.04 2.34 2.30 2baiA17 GLU 17 HG3 0.04 0.10 0.02 -0.04 2.34 2.46 2baiA17 GLU 18 H 0.05 -0.04 -0.32 -0.55 8.60 7.75 2baiA17 GLU 18 HA 0.02 0.30 0.93 -0.75 4.29 4.80 2baiA17 GLU 18 HB2 0.04 -0.10 0.06 -0.04 2.09 2.04 2baiA17 GLU 18 HB3 0.04 -0.06 0.07 -0.04 1.99 1.99 2baiA17 GLU 18 HG2 0.05 0.04 0.08 -0.04 2.34 2.46 2baiA17 GLU 18 HG3 0.03 0.09 0.13 -0.04 2.34 2.55 2baiA17 CYS 19 H -0.01 0.11 -0.30 -0.55 8.50 7.74 2baiA17 CYS 19 HA -0.06 0.16 0.89 -0.75 4.58 4.82 2baiA17 CYS 19 HB2 -0.04 -0.30 -0.15 -0.04 2.97 2.44 2baiA17 CYS 19 HB3 -0.23 0.04 -0.14 -0.04 2.97 2.60 2baiA17 PRO 20 HA -0.11 0.14 0.57 -0.51 4.44 4.53 2baiA17 PRO 20 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 2baiA17 PRO 20 HB3 0.01 0.13 0.15 -0.04 2.02 2.27 2baiA17 PRO 20 HG2 -0.00 0.00 -0.02 -0.04 2.03 1.96 2baiA17 PRO 20 HG3 0.01 0.24 -0.01 -0.04 2.03 2.24 2baiA17 PRO 20 HD2 -0.01 0.16 -0.55 -0.04 3.68 3.24 2baiA17 PRO 20 HD3 -0.01 -0.32 -0.91 -0.04 3.65 2.38 2baiA17 LYS 21 H -0.03 0.23 -0.19 -0.55 8.42 7.87 2baiA17 LYS 21 HA -0.01 0.12 0.52 -0.75 4.32 4.19 2baiA17 LYS 21 HB2 0.02 0.10 0.09 -0.04 1.87 2.03 2baiA17 LYS 21 HB3 0.07 -0.02 -0.03 -0.04 1.79 1.77 2baiA17 LYS 21 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 2baiA17 LYS 21 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 2baiA17 LYS 21 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2baiA17 LYS 21 HD3 -0.03 0.05 0.00 -0.04 1.68 1.66 2baiA17 LYS 21 HE2 -0.02 -0.05 -0.10 -0.04 2.99 2.79 2baiA17 LYS 21 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 2baiA17 CYS 22 H -0.10 0.10 -0.36 -0.55 8.50 7.59 2baiA17 CYS 22 HA 0.03 0.04 0.26 -0.75 4.58 4.16 2baiA17 CYS 22 HB2 -0.14 0.09 -0.03 -0.04 2.97 2.85 2baiA17 CYS 22 HB3 -0.27 -0.11 0.00 -0.04 2.97 2.56 2baiA17 SER 23 H -0.13 0.12 -0.98 -0.55 8.46 6.93 2baiA17 SER 23 HA -0.05 0.13 0.60 -0.75 4.49 4.42 2baiA17 SER 23 HB2 -0.17 -0.03 0.04 -0.04 3.95 3.75 2baiA17 SER 23 HB3 -0.06 0.13 0.06 -0.04 3.93 4.02 2baiA17 ALA 24 H -0.02 0.18 0.05 -0.55 8.40 8.05 2baiA17 ALA 24 HA -0.00 0.04 0.38 -0.75 4.34 4.01 2baiA17 ALA 24 HB3 -0.01 -0.01 0.17 -0.04 1.41 1.52 2baiA17 LEU 25 H 0.04 0.39 -0.04 -0.55 8.37 8.22 2baiA17 LEU 25 HA 0.01 0.10 0.45 -0.75 4.35 4.15 2baiA17 LEU 25 HB2 0.10 0.02 0.08 -0.04 1.64 1.80 2baiA17 LEU 25 HB3 0.14 -0.14 -0.02 -0.04 1.64 1.58 2baiA17 LEU 25 HG 0.03 0.02 0.00 -0.04 1.64 1.65 2baiA17 LEU 25 HD13 0.22 -0.02 -0.03 -0.04 0.93 1.06 2baiA17 LEU 25 HD23 -0.12 0.02 0.06 -0.04 0.89 0.81 2baiA17 GLN 26 H 0.07 0.07 -0.74 -0.55 8.47 7.33 2baiA17 GLN 26 HA 0.09 0.07 0.35 -0.75 4.36 4.11 2baiA17 GLN 26 HB2 0.09 0.13 -0.39 -0.04 2.15 1.94 2baiA17 GLN 26 HB3 0.20 -0.03 0.15 -0.04 2.02 2.30 2baiA17 GLN 26 HG2 0.07 -0.09 0.07 -0.04 2.40 2.42 2baiA17 GLN 26 HG3 0.07 -0.06 0.14 -0.04 2.39 2.49 2baiA17 GLN 26 HE21 0.03 -0.07 0.05 -0.04 6.97 6.94 2baiA17 GLN 26 HE22 0.02 -0.08 0.03 -0.04 7.69 7.62 2baiA17 TYR 27 H 0.25 -0.07 -0.60 -0.55 8.29 7.32 2baiA17 TYR 27 HA 0.03 0.24 0.89 -0.75 4.56 4.98 2baiA17 TYR 27 HB2 0.05 0.03 -0.07 -0.04 3.06 3.02 2baiA17 TYR 27 HB3 0.03 -0.24 0.00 -0.04 2.98 2.73 2baiA17 TYR 27 HD2 0.02 0.04 -0.23 -0.04 7.15 6.94 2baiA17 TYR 27 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82 2baiA17 ARG 28 H -0.02 0.18 0.12 -0.55 8.46 8.18 2baiA17 ARG 28 HA 0.03 0.12 0.32 -0.75 4.34 4.04 2baiA17 ARG 28 HB2 -0.03 -0.05 0.09 -0.04 1.90 1.88 2baiA17 ARG 28 HB3 -0.03 0.07 0.07 -0.04 1.80 1.87 2baiA17 ARG 28 HG2 -0.09 0.06 0.05 -0.04 1.67 1.65 2baiA17 ARG 28 HG3 -0.08 -0.03 0.02 -0.04 1.67 1.54 2baiA17 ARG 28 HD2 -0.09 -0.02 0.04 -0.04 3.22 3.11 2baiA17 ARG 28 HD3 -0.06 0.01 0.03 -0.04 3.22 3.15 2baiA17 ASN 29 H 0.17 -0.10 -0.64 -0.55 8.53 7.41 2baiA17 ASN 29 HA -0.02 0.03 0.29 -0.75 4.76 4.30 2baiA17 ASN 29 HB2 0.16 -0.08 0.01 -0.04 2.88 2.93 2baiA17 ASN 29 HB3 0.09 0.03 0.01 -0.04 2.79 2.87 2baiA17 ASN 29 HD21 0.09 -0.01 -0.00 -0.04 7.03 7.06 2baiA17 ASN 29 HD22 0.07 0.01 -0.00 -0.04 7.74 7.77 2baiA17 GLY 30 H 0.12 -0.02 -0.12 -0.55 8.43 7.86 2baiA17 GLY 30 HA2 0.14 -0.13 0.21 -0.51 4.01 3.73 2baiA17 GLY 30 HA3 0.06 0.17 0.26 -0.51 4.01 3.98 2baiA17 PHE 31 H 0.19 0.13 0.03 -0.55 8.34 8.14 2baiA17 PHE 31 HA 0.06 0.17 0.73 -0.75 4.62 4.83 2baiA17 PHE 31 HB2 -0.01 -0.08 0.01 -0.04 3.15 3.03 2baiA17 PHE 31 HB3 -0.05 0.01 -0.05 -0.04 3.06 2.93 2baiA17 PHE 31 HD2 -0.01 -0.11 -0.23 -0.04 7.28 6.89 2baiA17 PHE 31 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.23 2baiA17 PHE 31 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 2baiA17 TYR 32 H 0.24 0.20 0.03 -0.55 8.29 8.21 2baiA17 TYR 32 HA 0.05 0.16 0.45 -0.75 4.56 4.47 2baiA17 TYR 32 HB2 0.02 0.03 0.08 -0.04 3.06 3.16 2baiA17 TYR 32 HB3 0.01 0.05 0.09 -0.04 2.98 3.10 2baiA17 TYR 32 HD2 0.02 0.01 0.05 -0.04 7.15 7.19 2baiA17 TYR 32 HE2 0.02 0.00 0.02 -0.04 6.85 6.85