============================================================================= 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 -0.095 2.649 3.656 -99.200 -91.000 PHE 16 1.000 -6.607 -5.362 3.648 -99.200 -91.000 TYR 27 0.840 9.357 1.863 -6.871 -99.200 -91.000 PHE 31 1.000 12.335 3.479 5.886 -99.200 -91.000 TYR 32 0.840 8.953 4.963 12.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA2 MET 1 HA -0.02 -0.03 0.14 -0.75 4.52 3.86 2baiA2 MET 1 HB2 -0.01 -0.00 -0.05 -0.04 2.15 2.05 2baiA2 MET 1 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.01 2baiA2 MET 1 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 2baiA2 MET 1 HG3 -0.01 0.01 0.01 -0.04 2.56 2.53 2baiA2 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2baiA2 ALA 2 H -0.01 0.29 -0.01 -0.55 8.40 8.12 2baiA2 ALA 2 HA -0.02 0.13 0.92 -0.75 4.34 4.62 2baiA2 ALA 2 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 2baiA2 THR 3 H -0.03 0.21 -0.15 -0.55 8.28 7.75 2baiA2 THR 3 HA -0.02 0.16 0.70 -0.75 4.39 4.48 2baiA2 THR 3 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 2baiA2 THR 3 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.19 2baiA2 THR 4 H -0.02 0.34 -0.01 -0.55 8.28 8.03 2baiA2 THR 4 HA -0.03 0.05 0.65 -0.75 4.39 4.29 2baiA2 THR 4 HB -0.06 0.00 -0.13 -0.04 4.32 4.09 2baiA2 THR 4 HG23 -0.06 -0.04 -0.15 -0.04 1.22 0.93 2baiA2 MET 5 H 0.00 0.06 0.15 -0.55 8.47 8.13 2baiA2 MET 5 HA -0.00 0.27 0.80 -0.75 4.52 4.83 2baiA2 MET 5 HB2 0.02 -0.10 0.02 -0.04 2.15 2.05 2baiA2 MET 5 HB3 0.01 0.08 -0.02 -0.04 2.03 2.06 2baiA2 MET 5 HG2 0.01 0.07 -0.05 -0.04 2.63 2.62 2baiA2 MET 5 HG3 0.00 -0.06 -0.22 -0.04 2.56 2.25 2baiA2 MET 5 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 2baiA2 GLU 6 H 0.02 -0.05 0.09 -0.55 8.60 8.11 2baiA2 GLU 6 HA 0.04 -0.17 0.42 -0.75 4.29 3.83 2baiA2 GLU 6 HB2 -0.01 -0.02 -0.11 -0.04 2.09 1.91 2baiA2 GLU 6 HB3 0.00 0.23 0.05 -0.04 1.99 2.23 2baiA2 GLU 6 HG2 0.02 0.06 -0.01 -0.04 2.34 2.36 2baiA2 GLU 6 HG3 0.03 -0.18 0.06 -0.04 2.34 2.20 2baiA2 GLN 7 H 0.04 -0.06 0.01 -0.55 8.47 7.92 2baiA2 GLN 7 HA 0.02 0.30 0.84 -0.75 4.36 4.77 2baiA2 GLN 7 HB2 0.02 -0.04 -0.13 -0.04 2.15 1.97 2baiA2 GLN 7 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2baiA2 GLN 7 HG2 0.01 0.32 -0.39 -0.04 2.40 2.31 2baiA2 GLN 7 HG3 0.02 -0.22 -0.53 -0.04 2.39 1.61 2baiA2 GLN 7 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2baiA2 GLN 7 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 2baiA2 GLU 8 H 0.05 -0.16 0.00 -0.55 8.60 7.95 2baiA2 GLU 8 HA 0.04 -0.19 -0.06 -0.75 4.29 3.32 2baiA2 GLU 8 HB2 0.01 0.27 0.46 -0.04 2.09 2.79 2baiA2 GLU 8 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.88 2baiA2 GLU 8 HG2 0.02 -0.20 -0.60 -0.04 2.34 1.52 2baiA2 GLU 8 HG3 0.01 0.24 -0.38 -0.04 2.34 2.17 2baiA2 ILE 9 H 0.07 -0.12 0.05 -0.55 8.25 7.70 2baiA2 ILE 9 HA 0.03 0.19 0.83 -0.75 4.18 4.48 2baiA2 ILE 9 HB 0.04 0.05 0.07 -0.04 1.89 2.01 2baiA2 ILE 9 HG12 0.05 0.08 -0.03 -0.04 1.49 1.55 2baiA2 ILE 9 HG13 0.06 -0.26 -0.18 -0.04 1.21 0.79 2baiA2 ILE 9 HG23 0.03 0.04 -0.12 -0.04 0.93 0.84 2baiA2 ILE 9 HD13 0.13 -0.02 0.19 -0.04 0.88 1.14 2baiA2 CYS 10 H 0.03 -0.10 0.20 -0.55 8.50 8.07 2baiA2 CYS 10 HA -0.07 0.27 0.90 -0.75 4.58 4.92 2baiA2 CYS 10 HB2 -0.02 0.05 -0.63 -0.04 2.97 2.32 2baiA2 CYS 10 HB3 0.12 -0.28 0.01 -0.04 2.97 2.77 2baiA2 ALA 11 H 0.06 0.18 0.11 -0.55 8.40 8.20 2baiA2 ALA 11 HA -0.08 0.19 0.46 -0.75 4.34 4.15 2baiA2 ALA 11 HB3 -0.24 0.02 0.12 -0.04 1.41 1.27 2baiA2 HIS 12 H 0.25 -0.37 -0.80 -0.55 8.41 6.95 2baiA2 HIS 12 HA -0.02 0.30 0.89 -0.75 4.63 5.05 2baiA2 HIS 12 HB2 -0.03 -0.02 -0.10 -0.04 3.26 3.08 2baiA2 HIS 12 HB3 -0.02 0.12 -0.01 -0.04 3.20 3.25 2baiA2 HIS 12 HD2 -0.07 -0.29 -0.02 -0.04 6.97 6.54 2baiA2 HIS 12 HE1 -0.03 0.03 -0.04 -0.04 7.75 7.66 2baiA2 SER 13 H 0.11 -0.39 0.01 -0.55 8.46 7.64 2baiA2 SER 13 HA 0.03 0.09 0.27 -0.75 4.49 4.13 2baiA2 SER 13 HB2 0.02 -0.02 0.27 -0.04 3.95 4.18 2baiA2 SER 13 HB3 0.03 0.15 0.48 -0.04 3.93 4.55 2baiA2 MET 14 H 0.02 -0.23 0.13 -0.55 8.47 7.84 2baiA2 MET 14 HA -0.01 0.34 0.54 -0.75 4.52 4.64 2baiA2 MET 14 HB2 -0.08 -0.03 -0.31 -0.04 2.15 1.69 2baiA2 MET 14 HB3 -0.07 -0.03 -0.17 -0.04 2.03 1.72 2baiA2 MET 14 HG2 -0.08 0.08 -0.01 -0.04 2.63 2.58 2baiA2 MET 14 HG3 -0.04 -0.06 0.11 -0.04 2.56 2.52 2baiA2 MET 14 HE3 -0.04 -0.01 0.04 -0.04 2.10 2.05 2baiA2 THR 15 H -0.01 0.25 0.06 -0.55 8.28 8.02 2baiA2 THR 15 HA 0.08 0.10 0.83 -0.75 4.39 4.64 2baiA2 THR 15 HB 0.06 -0.04 0.01 -0.04 4.32 4.31 2baiA2 THR 15 HG23 0.07 0.04 0.06 -0.04 1.22 1.34 2baiA2 PHE 16 H 0.35 0.19 0.16 -0.55 8.34 8.49 2baiA2 PHE 16 HA 0.01 0.10 0.37 -0.75 4.62 4.35 2baiA2 PHE 16 HB2 0.00 -0.08 0.22 -0.04 3.15 3.25 2baiA2 PHE 16 HB3 0.00 0.12 0.01 -0.04 3.06 3.14 2baiA2 PHE 16 HD2 0.01 -0.05 0.09 -0.04 7.28 7.30 2baiA2 PHE 16 HE2 0.01 0.04 0.06 -0.04 7.38 7.46 2baiA2 PHE 16 HZ 0.01 0.05 0.05 -0.04 7.32 7.39 2baiA2 GLU 17 H 0.14 0.07 -0.16 -0.55 8.60 8.10 2baiA2 GLU 17 HA 0.06 0.16 0.47 -0.75 4.29 4.22 2baiA2 GLU 17 HB2 0.02 0.05 -0.07 -0.04 2.09 2.05 2baiA2 GLU 17 HB3 0.03 0.09 0.09 -0.04 1.99 2.15 2baiA2 GLU 17 HG2 0.06 -0.14 0.04 -0.04 2.34 2.27 2baiA2 GLU 17 HG3 0.03 0.11 0.02 -0.04 2.34 2.45 2baiA2 GLU 18 H 0.02 -0.01 -0.48 -0.55 8.60 7.58 2baiA2 GLU 18 HA -0.05 0.25 0.69 -0.75 4.29 4.43 2baiA2 GLU 18 HB2 -0.02 -0.10 0.09 -0.04 2.09 2.02 2baiA2 GLU 18 HB3 -0.06 -0.16 0.10 -0.04 1.99 1.83 2baiA2 GLU 18 HG2 -0.06 0.05 0.03 -0.04 2.34 2.32 2baiA2 GLU 18 HG3 -0.08 0.04 0.08 -0.04 2.34 2.33 2baiA2 CYS 19 H -0.05 0.38 -0.51 -0.55 8.50 7.77 2baiA2 CYS 19 HA -0.30 -0.11 0.35 -0.75 4.58 3.78 2baiA2 CYS 19 HB2 -0.14 -0.12 0.07 -0.04 2.97 2.74 2baiA2 CYS 19 HB3 -0.07 0.24 0.14 -0.04 2.97 3.23 2baiA2 PRO 20 HA -0.06 0.06 0.46 -0.51 4.44 4.39 2baiA2 PRO 20 HB2 -0.03 0.06 0.04 -0.04 2.28 2.31 2baiA2 PRO 20 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 2baiA2 PRO 20 HG2 -0.03 0.14 0.05 -0.04 2.03 2.14 2baiA2 PRO 20 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.05 2baiA2 PRO 20 HD2 -0.06 -0.05 -0.57 -0.04 3.68 2.96 2baiA2 PRO 20 HD3 -0.04 0.22 0.00 -0.04 3.65 3.79 2baiA2 LYS 21 H -0.14 0.31 -0.94 -0.55 8.42 7.10 2baiA2 LYS 21 HA -0.11 0.41 0.45 -0.75 4.32 4.31 2baiA2 LYS 21 HB2 -0.12 0.12 0.07 -0.04 1.87 1.90 2baiA2 LYS 21 HB3 -0.16 -0.01 -0.06 -0.04 1.79 1.52 2baiA2 LYS 21 HG2 -0.08 -0.04 -0.24 -0.04 1.46 1.06 2baiA2 LYS 21 HG3 -0.08 -0.06 -0.03 -0.04 1.46 1.26 2baiA2 LYS 21 HD2 -0.16 -0.05 0.04 -0.04 1.69 1.49 2baiA2 LYS 21 HD3 -0.09 0.25 0.06 -0.04 1.68 1.86 2baiA2 LYS 21 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2baiA2 LYS 21 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.80 2baiA2 CYS 22 H -0.27 0.21 -0.20 -0.55 8.50 7.69 2baiA2 CYS 22 HA -0.14 0.07 0.23 -0.75 4.58 3.99 2baiA2 CYS 22 HB2 -0.87 0.06 0.08 -0.04 2.97 2.20 2baiA2 CYS 22 HB3 -0.18 0.01 -0.04 -0.04 2.97 2.71 2baiA2 SER 23 H -0.08 0.09 -0.31 -0.55 8.46 7.61 2baiA2 SER 23 HA 0.10 0.24 0.70 -0.75 4.49 4.78 2baiA2 SER 23 HB2 0.11 0.01 0.04 -0.04 3.95 4.07 2baiA2 SER 23 HB3 0.15 0.02 -0.04 -0.04 3.93 4.02 2baiA2 ALA 24 H -0.04 0.15 -0.35 -0.55 8.40 7.61 2baiA2 ALA 24 HA -0.16 0.08 0.84 -0.75 4.34 4.34 2baiA2 ALA 24 HB3 -0.09 0.01 0.20 -0.04 1.41 1.48 2baiA2 LEU 25 H -0.08 0.30 -0.38 -0.55 8.37 7.67 2baiA2 LEU 25 HA -0.20 0.09 0.56 -0.75 4.35 4.04 2baiA2 LEU 25 HB2 -0.11 0.18 0.02 -0.04 1.64 1.69 2baiA2 LEU 25 HB3 -0.22 -0.18 0.01 -0.04 1.64 1.21 2baiA2 LEU 25 HG -0.30 -0.07 -0.02 -0.04 1.64 1.20 2baiA2 LEU 25 HD13 -0.12 -0.02 -0.18 -0.04 0.93 0.56 2baiA2 LEU 25 HD23 -0.75 -0.02 0.01 -0.04 0.89 0.08 2baiA2 GLN 26 H -0.09 0.02 -0.50 -0.55 8.47 7.35 2baiA2 GLN 26 HA -0.04 -0.03 0.26 -0.75 4.36 3.79 2baiA2 GLN 26 HB2 -0.02 0.08 -0.38 -0.04 2.15 1.79 2baiA2 GLN 26 HB3 0.08 0.05 0.17 -0.04 2.02 2.28 2baiA2 GLN 26 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 2baiA2 GLN 26 HG3 -0.07 -0.05 0.03 -0.04 2.39 2.27 2baiA2 GLN 26 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.84 2baiA2 GLN 26 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 2baiA2 TYR 27 H 0.12 -0.05 -0.56 -0.55 8.29 7.25 2baiA2 TYR 27 HA -0.02 0.27 0.82 -0.75 4.56 4.88 2baiA2 TYR 27 HB2 -0.01 -0.08 -0.06 -0.04 3.06 2.87 2baiA2 TYR 27 HB3 -0.00 0.01 0.09 -0.04 2.98 3.04 2baiA2 TYR 27 HD2 -0.01 0.02 -0.32 -0.04 7.15 6.80 2baiA2 TYR 27 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 2baiA2 ARG 28 H 0.05 0.03 -0.22 -0.55 8.46 7.77 2baiA2 ARG 28 HA 0.04 -0.02 0.25 -0.75 4.34 3.85 2baiA2 ARG 28 HB2 0.02 0.00 -0.37 -0.04 1.90 1.51 2baiA2 ARG 28 HB3 0.03 0.09 0.15 -0.04 1.80 2.03 2baiA2 ARG 28 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 2baiA2 ARG 28 HG3 0.04 -0.03 0.04 -0.04 1.67 1.68 2baiA2 ARG 28 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.10 2baiA2 ARG 28 HD3 0.00 0.03 -0.09 -0.04 3.22 3.12 2baiA2 ASN 29 H 0.10 -0.11 -0.50 -0.55 8.53 7.48 2baiA2 ASN 29 HA 0.07 0.17 0.51 -0.75 4.76 4.76 2baiA2 ASN 29 HB2 0.13 -0.05 -0.01 -0.04 2.88 2.90 2baiA2 ASN 29 HB3 0.08 0.10 -0.03 -0.04 2.79 2.89 2baiA2 ASN 29 HD21 0.06 0.05 -0.04 -0.04 7.03 7.06 2baiA2 ASN 29 HD22 0.05 -0.03 0.01 -0.04 7.74 7.73 2baiA2 GLY 30 H 0.11 -0.12 -0.17 -0.55 8.43 7.71 2baiA2 GLY 30 HA2 0.19 -0.01 0.26 -0.51 4.01 3.94 2baiA2 GLY 30 HA3 0.12 0.25 0.81 -0.51 4.01 4.67 2baiA2 PHE 31 H 0.21 0.32 0.20 -0.55 8.34 8.52 2baiA2 PHE 31 HA 0.07 0.10 0.38 -0.75 4.62 4.42 2baiA2 PHE 31 HB2 0.06 -0.11 0.15 -0.04 3.15 3.20 2baiA2 PHE 31 HB3 0.03 0.23 -0.36 -0.04 3.06 2.92 2baiA2 PHE 31 HD2 0.03 -0.08 -0.11 -0.04 7.28 7.08 2baiA2 PHE 31 HE2 -0.02 0.03 -0.07 -0.04 7.38 7.28 2baiA2 PHE 31 HZ -0.04 0.04 -0.06 -0.04 7.32 7.22 2baiA2 TYR 32 H 0.13 0.12 0.04 -0.55 8.29 8.03 2baiA2 TYR 32 HA -0.44 0.27 0.75 -0.75 4.56 4.40 2baiA2 TYR 32 HB2 -0.10 0.05 -0.04 -0.04 3.06 2.93 2baiA2 TYR 32 HB3 -0.05 -0.01 0.08 -0.04 2.98 2.95 2baiA2 TYR 32 HD2 -0.06 0.00 0.02 -0.04 7.15 7.08 2baiA2 TYR 32 HE2 -0.03 0.00 0.01 -0.04 6.85 6.79