============================================================================= 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 -0.172 2.750 3.672 -99.200 -91.000 PHE 16 1.000 -6.966 -5.211 3.022 -99.200 -91.000 TYR 27 0.840 9.874 6.862 -4.342 -99.200 -91.000 PHE 31 1.000 0.934 4.323 8.317 -99.200 -91.000 TYR 32 0.840 -0.326 11.076 11.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA6 MET 1 HA -0.01 -0.02 0.10 -0.75 4.52 3.84 2baiA6 MET 1 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.09 2baiA6 MET 1 HB3 -0.01 0.02 0.09 -0.04 2.03 2.08 2baiA6 MET 1 HG2 -0.02 0.03 0.03 -0.04 2.63 2.63 2baiA6 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 2baiA6 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 2baiA6 ALA 2 H 0.00 0.09 -0.01 -0.55 8.40 7.94 2baiA6 ALA 2 HA -0.00 0.14 0.66 -0.75 4.34 4.38 2baiA6 ALA 2 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.33 2baiA6 THR 3 H 0.01 0.09 0.14 -0.55 8.28 7.98 2baiA6 THR 3 HA 0.02 0.05 0.34 -0.75 4.39 4.04 2baiA6 THR 3 HB 0.03 0.02 -0.04 -0.04 4.32 4.29 2baiA6 THR 3 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 2baiA6 THR 4 H 0.03 0.05 0.11 -0.55 8.28 7.93 2baiA6 THR 4 HA 0.08 0.24 0.69 -0.75 4.39 4.66 2baiA6 THR 4 HB 0.04 0.06 -0.20 -0.04 4.32 4.17 2baiA6 THR 4 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2baiA6 MET 5 H 0.06 0.17 0.09 -0.55 8.47 8.24 2baiA6 MET 5 HA 0.03 0.29 0.98 -0.75 4.52 5.06 2baiA6 MET 5 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 2baiA6 MET 5 HB3 0.03 -0.03 0.06 -0.04 2.03 2.04 2baiA6 MET 5 HG2 0.02 0.11 -0.06 -0.04 2.63 2.66 2baiA6 MET 5 HG3 0.02 -0.15 -0.12 -0.04 2.56 2.27 2baiA6 MET 5 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2baiA6 GLU 6 H 0.03 0.22 0.05 -0.55 8.60 8.36 2baiA6 GLU 6 HA 0.10 0.14 1.01 -0.75 4.29 4.79 2baiA6 GLU 6 HB2 0.03 0.05 0.23 -0.04 2.09 2.35 2baiA6 GLU 6 HB3 0.05 -0.02 0.07 -0.04 1.99 2.05 2baiA6 GLU 6 HG2 0.01 0.04 -0.28 -0.04 2.34 2.08 2baiA6 GLU 6 HG3 0.01 0.01 0.08 -0.04 2.34 2.39 2baiA6 GLN 7 H 0.05 0.03 -0.08 -0.55 8.47 7.94 2baiA6 GLN 7 HA 0.02 0.27 0.96 -0.75 4.36 4.86 2baiA6 GLN 7 HB2 0.01 0.01 -0.07 -0.04 2.15 2.06 2baiA6 GLN 7 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 2baiA6 GLN 7 HG2 0.02 0.13 -0.30 -0.04 2.40 2.20 2baiA6 GLN 7 HG3 0.03 -0.18 -0.36 -0.04 2.39 1.84 2baiA6 GLN 7 HE21 0.01 -0.02 -0.12 -0.04 6.97 6.80 2baiA6 GLN 7 HE22 0.01 0.04 -0.08 -0.04 7.69 7.62 2baiA6 GLU 8 H 0.02 0.03 -0.06 -0.55 8.60 8.04 2baiA6 GLU 8 HA -0.00 -0.16 -0.14 -0.75 4.29 3.23 2baiA6 GLU 8 HB2 -0.02 0.02 0.01 -0.04 2.09 2.06 2baiA6 GLU 8 HB3 -0.01 0.13 0.37 -0.04 1.99 2.44 2baiA6 GLU 8 HG2 -0.00 0.18 -0.31 -0.04 2.34 2.16 2baiA6 GLU 8 HG3 -0.00 -0.19 -0.64 -0.04 2.34 1.46 2baiA6 ILE 9 H -0.03 -0.01 0.03 -0.55 8.25 7.69 2baiA6 ILE 9 HA -0.04 0.17 0.87 -0.75 4.18 4.42 2baiA6 ILE 9 HB -0.03 0.14 0.06 -0.04 1.89 2.02 2baiA6 ILE 9 HG12 0.02 -0.14 0.13 -0.04 1.49 1.46 2baiA6 ILE 9 HG13 0.04 0.21 -0.01 -0.04 1.21 1.40 2baiA6 ILE 9 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.71 2baiA6 ILE 9 HD13 0.02 -0.02 -0.34 -0.04 0.88 0.49 2baiA6 CYS 10 H -0.06 -0.15 0.19 -0.55 8.50 7.94 2baiA6 CYS 10 HA -0.22 0.28 0.92 -0.75 4.58 4.81 2baiA6 CYS 10 HB2 -0.13 0.07 -0.58 -0.04 2.97 2.29 2baiA6 CYS 10 HB3 0.03 -0.31 -0.00 -0.04 2.97 2.65 2baiA6 ALA 11 H 0.06 0.16 0.10 -0.55 8.40 8.18 2baiA6 ALA 11 HA -0.11 0.22 0.51 -0.75 4.34 4.21 2baiA6 ALA 11 HB3 -0.19 0.02 0.13 -0.04 1.41 1.32 2baiA6 HIS 12 H 0.15 -0.33 -0.81 -0.55 8.41 6.88 2baiA6 HIS 12 HA -0.15 0.29 0.87 -0.75 4.63 4.89 2baiA6 HIS 12 HB2 -0.15 -0.03 -0.11 -0.04 3.26 2.94 2baiA6 HIS 12 HB3 -0.20 0.14 -0.03 -0.04 3.20 3.07 2baiA6 HIS 12 HD2 -0.17 -0.27 -0.05 -0.04 6.97 6.43 2baiA6 HIS 12 HE1 -0.65 0.02 -0.08 -0.04 7.75 7.00 2baiA6 SER 13 H 0.03 -0.32 0.00 -0.55 8.46 7.63 2baiA6 SER 13 HA -0.02 0.10 0.27 -0.75 4.49 4.08 2baiA6 SER 13 HB2 -0.02 -0.04 0.25 -0.04 3.95 4.10 2baiA6 SER 13 HB3 -0.02 0.16 0.48 -0.04 3.93 4.51 2baiA6 MET 14 H -0.05 -0.15 0.12 -0.55 8.47 7.85 2baiA6 MET 14 HA -0.05 0.28 0.45 -0.75 4.52 4.45 2baiA6 MET 14 HB2 -0.13 -0.08 -0.34 -0.04 2.15 1.57 2baiA6 MET 14 HB3 -0.10 -0.08 -0.17 -0.04 2.03 1.64 2baiA6 MET 14 HG2 -0.07 0.27 0.00 -0.04 2.63 2.79 2baiA6 MET 14 HG3 -0.09 0.08 -0.02 -0.04 2.56 2.48 2baiA6 MET 14 HE3 -0.04 0.04 0.07 -0.04 2.10 2.13 2baiA6 THR 15 H -0.04 0.23 0.05 -0.55 8.28 7.96 2baiA6 THR 15 HA -0.04 0.13 0.76 -0.75 4.39 4.48 2baiA6 THR 15 HB 0.06 -0.08 -0.06 -0.04 4.32 4.19 2baiA6 THR 15 HG23 0.07 0.03 -0.32 -0.04 1.22 0.96 2baiA6 PHE 16 H 0.22 0.25 0.11 -0.55 8.34 8.36 2baiA6 PHE 16 HA 0.01 0.10 0.34 -0.75 4.62 4.31 2baiA6 PHE 16 HB2 0.00 -0.07 0.14 -0.04 3.15 3.18 2baiA6 PHE 16 HB3 0.01 0.09 -0.00 -0.04 3.06 3.11 2baiA6 PHE 16 HD2 0.01 -0.06 0.09 -0.04 7.28 7.28 2baiA6 PHE 16 HE2 0.02 0.06 0.05 -0.04 7.38 7.47 2baiA6 PHE 16 HZ 0.02 0.06 0.04 -0.04 7.32 7.40 2baiA6 GLU 17 H 0.14 0.06 -0.25 -0.55 8.60 8.00 2baiA6 GLU 17 HA 0.06 0.16 0.48 -0.75 4.29 4.23 2baiA6 GLU 17 HB2 0.02 0.05 -0.09 -0.04 2.09 2.04 2baiA6 GLU 17 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 2baiA6 GLU 17 HG2 0.08 -0.11 -0.00 -0.04 2.34 2.26 2baiA6 GLU 17 HG3 0.04 0.09 -0.00 -0.04 2.34 2.42 2baiA6 GLU 18 H 0.01 -0.00 -0.38 -0.55 8.60 7.68 2baiA6 GLU 18 HA -0.04 0.23 0.70 -0.75 4.29 4.42 2baiA6 GLU 18 HB2 -0.03 -0.21 0.13 -0.04 2.09 1.95 2baiA6 GLU 18 HB3 -0.07 -0.01 0.14 -0.04 1.99 2.00 2baiA6 GLU 18 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.33 2baiA6 GLU 18 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 2baiA6 CYS 19 H -0.04 0.31 -0.61 -0.55 8.50 7.61 2baiA6 CYS 19 HA -0.31 -0.08 0.34 -0.75 4.58 3.78 2baiA6 CYS 19 HB2 -0.11 -0.11 -0.02 -0.04 2.97 2.69 2baiA6 CYS 19 HB3 -0.02 0.28 0.11 -0.04 2.97 3.30 2baiA6 PRO 20 HA -0.05 0.07 0.45 -0.51 4.44 4.40 2baiA6 PRO 20 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 2baiA6 PRO 20 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 2baiA6 PRO 20 HG2 -0.02 0.11 0.06 -0.04 2.03 2.14 2baiA6 PRO 20 HG3 0.00 0.00 0.08 -0.04 2.03 2.07 2baiA6 PRO 20 HD2 -0.05 -0.07 -0.52 -0.04 3.68 2.99 2baiA6 PRO 20 HD3 -0.02 0.21 -0.05 -0.04 3.65 3.75 2baiA6 LYS 21 H -0.14 0.26 -0.98 -0.55 8.42 7.01 2baiA6 LYS 21 HA -0.08 0.28 0.74 -0.75 4.32 4.51 2baiA6 LYS 21 HB2 -0.10 0.11 0.06 -0.04 1.87 1.90 2baiA6 LYS 21 HB3 -0.10 0.01 -0.08 -0.04 1.79 1.58 2baiA6 LYS 21 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.31 2baiA6 LYS 21 HG3 -0.06 0.15 0.04 -0.04 1.46 1.55 2baiA6 LYS 21 HD2 -0.05 -0.17 -0.61 -0.04 1.69 0.82 2baiA6 LYS 21 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 2baiA6 LYS 21 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.86 2baiA6 LYS 21 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.93 2baiA6 CYS 22 H -0.29 0.19 -0.20 -0.55 8.50 7.66 2baiA6 CYS 22 HA -0.17 0.07 0.19 -0.75 4.58 3.92 2baiA6 CYS 22 HB2 -0.87 0.04 0.01 -0.04 2.97 2.11 2baiA6 CYS 22 HB3 -0.26 0.02 -0.08 -0.04 2.97 2.61 2baiA6 SER 23 H -0.13 0.09 -0.38 -0.55 8.46 7.49 2baiA6 SER 23 HA 0.01 0.12 0.59 -0.75 4.49 4.45 2baiA6 SER 23 HB2 0.06 0.00 -0.04 -0.04 3.95 3.93 2baiA6 SER 23 HB3 0.05 0.05 -0.07 -0.04 3.93 3.91 2baiA6 ALA 24 H -0.04 0.13 -0.37 -0.55 8.40 7.57 2baiA6 ALA 24 HA 0.00 -0.01 0.53 -0.75 4.34 4.11 2baiA6 ALA 24 HB3 -0.02 -0.01 0.26 -0.04 1.41 1.61 2baiA6 LEU 25 H -0.00 0.48 0.08 -0.55 8.37 8.39 2baiA6 LEU 25 HA -0.11 0.17 0.73 -0.75 4.35 4.39 2baiA6 LEU 25 HB2 -0.12 0.37 -0.34 -0.04 1.64 1.51 2baiA6 LEU 25 HB3 -0.15 -0.14 0.01 -0.04 1.64 1.32 2baiA6 LEU 25 HG -0.37 -0.05 0.10 -0.04 1.64 1.27 2baiA6 LEU 25 HD13 -0.16 0.04 -0.08 -0.04 0.93 0.69 2baiA6 LEU 25 HD23 -0.55 -0.03 -0.00 -0.04 0.89 0.26 2baiA6 GLN 26 H 0.03 0.09 0.14 -0.55 8.47 8.19 2baiA6 GLN 26 HA 0.08 0.03 0.35 -0.75 4.36 4.07 2baiA6 GLN 26 HB2 0.06 -0.03 -0.25 -0.04 2.15 1.88 2baiA6 GLN 26 HB3 0.12 0.03 0.19 -0.04 2.02 2.32 2baiA6 GLN 26 HG2 0.05 0.01 0.09 -0.04 2.40 2.51 2baiA6 GLN 26 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 2baiA6 GLN 26 HE21 0.04 0.01 0.03 -0.04 6.97 7.00 2baiA6 GLN 26 HE22 0.03 -0.01 0.02 -0.04 7.69 7.68 2baiA6 TYR 27 H 0.18 -0.03 -0.59 -0.55 8.29 7.30 2baiA6 TYR 27 HA 0.00 0.22 0.92 -0.75 4.56 4.96 2baiA6 TYR 27 HB2 -0.00 0.03 -0.02 -0.04 3.06 3.03 2baiA6 TYR 27 HB3 -0.00 -0.23 0.07 -0.04 2.98 2.78 2baiA6 TYR 27 HD2 -0.00 0.05 -0.20 -0.04 7.15 6.96 2baiA6 TYR 27 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79 2baiA6 ARG 28 H -0.04 0.17 0.13 -0.55 8.46 8.17 2baiA6 ARG 28 HA 0.03 0.12 0.39 -0.75 4.34 4.13 2baiA6 ARG 28 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 2baiA6 ARG 28 HB3 -0.04 -0.02 0.10 -0.04 1.80 1.80 2baiA6 ARG 28 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.57 2baiA6 ARG 28 HG3 0.02 -0.00 -0.18 -0.04 1.67 1.47 2baiA6 ARG 28 HD2 0.02 0.08 -0.20 -0.04 3.22 3.09 2baiA6 ARG 28 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2baiA6 ASN 29 H 0.15 -0.09 -0.54 -0.55 8.53 7.50 2baiA6 ASN 29 HA 0.06 0.00 0.30 -0.75 4.76 4.37 2baiA6 ASN 29 HB2 0.11 -0.11 0.07 -0.04 2.88 2.91 2baiA6 ASN 29 HB3 0.04 0.12 0.05 -0.04 2.79 2.97 2baiA6 ASN 29 HD21 0.19 -0.08 0.02 -0.04 7.03 7.13 2baiA6 ASN 29 HD22 0.08 -0.01 0.01 -0.04 7.74 7.77 2baiA6 GLY 30 H 0.07 0.03 -0.07 -0.55 8.43 7.92 2baiA6 GLY 30 HA2 0.10 -0.08 0.32 -0.51 4.01 3.83 2baiA6 GLY 30 HA3 0.10 0.12 0.22 -0.51 4.01 3.94 2baiA6 PHE 31 H 0.25 0.07 0.11 -0.55 8.34 8.22 2baiA6 PHE 31 HA 0.07 0.14 0.77 -0.75 4.62 4.85 2baiA6 PHE 31 HB2 0.09 -0.07 0.06 -0.04 3.15 3.19 2baiA6 PHE 31 HB3 0.09 0.00 0.07 -0.04 3.06 3.18 2baiA6 PHE 31 HD2 0.09 -0.01 -0.03 -0.04 7.28 7.29 2baiA6 PHE 31 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 2baiA6 PHE 31 HZ -0.06 -0.02 -0.02 -0.04 7.32 7.17 2baiA6 TYR 32 H 0.35 0.13 0.06 -0.55 8.29 8.27 2baiA6 TYR 32 HA 0.11 0.06 0.19 -0.75 4.56 4.17 2baiA6 TYR 32 HB2 0.12 -0.08 -0.28 -0.04 3.06 2.79 2baiA6 TYR 32 HB3 0.04 0.13 0.03 -0.04 2.98 3.14 2baiA6 TYR 32 HD2 -0.00 0.01 0.01 -0.04 7.15 7.13 2baiA6 TYR 32 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81