============================================================================= 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 -0.247 3.310 3.197 -99.200 -91.000 PHE 16 1.000 -3.755 -3.164 5.999 -99.200 -91.000 TYR 27 0.840 9.224 10.299 2.375 -99.200 -91.000 PHE 31 1.000 6.372 3.681 -7.364 -99.200 -91.000 TYR 32 0.840 3.418 1.007 -12.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA20 MET 1 HA 0.00 -0.08 0.17 -0.75 4.52 3.86 2baiA20 MET 1 HB2 0.00 -0.00 -0.05 -0.04 2.15 2.06 2baiA20 MET 1 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 2baiA20 MET 1 HG2 0.00 -0.02 0.10 -0.04 2.63 2.68 2baiA20 MET 1 HG3 0.00 -0.00 -0.05 -0.04 2.56 2.47 2baiA20 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2baiA20 ALA 2 H 0.01 0.11 -0.01 -0.55 8.40 7.96 2baiA20 ALA 2 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 2baiA20 ALA 2 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 2baiA20 THR 3 H 0.01 0.58 0.02 -0.55 8.28 8.33 2baiA20 THR 3 HA 0.01 0.06 0.35 -0.75 4.39 4.05 2baiA20 THR 3 HB 0.01 0.00 -0.23 -0.04 4.32 4.06 2baiA20 THR 3 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2baiA20 THR 4 H 0.02 0.03 0.38 -0.55 8.28 8.16 2baiA20 THR 4 HA 0.03 0.11 0.63 -0.75 4.39 4.40 2baiA20 THR 4 HB 0.05 0.03 0.07 -0.04 4.32 4.42 2baiA20 THR 4 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 2baiA20 MET 5 H 0.02 -0.02 0.20 -0.55 8.47 8.13 2baiA20 MET 5 HA 0.02 0.01 0.38 -0.75 4.52 4.18 2baiA20 MET 5 HB2 0.02 0.20 -0.21 -0.04 2.15 2.12 2baiA20 MET 5 HB3 0.02 -0.07 0.08 -0.04 2.03 2.02 2baiA20 MET 5 HG2 0.01 -0.07 0.07 -0.04 2.63 2.60 2baiA20 MET 5 HG3 0.01 0.23 -0.07 -0.04 2.56 2.69 2baiA20 MET 5 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 2baiA20 GLU 6 H 0.02 0.18 0.10 -0.55 8.60 8.36 2baiA20 GLU 6 HA 0.05 0.13 0.98 -0.75 4.29 4.69 2baiA20 GLU 6 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 2baiA20 GLU 6 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 2baiA20 GLU 6 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2baiA20 GLU 6 HG3 0.05 0.04 -0.05 -0.04 2.34 2.33 2baiA20 GLN 7 H 0.04 0.07 0.04 -0.55 8.47 8.08 2baiA20 GLN 7 HA 0.03 0.22 0.88 -0.75 4.36 4.73 2baiA20 GLN 7 HB2 0.03 0.05 -0.08 -0.04 2.15 2.11 2baiA20 GLN 7 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 2baiA20 GLN 7 HG2 0.02 0.02 -0.65 -0.04 2.40 1.76 2baiA20 GLN 7 HG3 0.03 0.12 -0.29 -0.04 2.39 2.21 2baiA20 GLN 7 HE21 0.02 -0.06 -0.10 -0.04 6.97 6.78 2baiA20 GLN 7 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2baiA20 GLU 8 H 0.04 0.14 -0.01 -0.55 8.60 8.21 2baiA20 GLU 8 HA 0.04 -0.17 -0.11 -0.75 4.29 3.30 2baiA20 GLU 8 HB2 0.03 0.00 0.10 -0.04 2.09 2.19 2baiA20 GLU 8 HB3 0.04 0.13 0.44 -0.04 1.99 2.56 2baiA20 GLU 8 HG2 0.03 0.18 -0.27 -0.04 2.34 2.24 2baiA20 GLU 8 HG3 0.03 -0.16 -0.60 -0.04 2.34 1.57 2baiA20 ILE 9 H 0.05 0.05 -0.07 -0.55 8.25 7.74 2baiA20 ILE 9 HA 0.03 0.12 0.85 -0.75 4.18 4.42 2baiA20 ILE 9 HB 0.04 0.04 0.20 -0.04 1.89 2.12 2baiA20 ILE 9 HG12 0.04 0.26 0.07 -0.04 1.49 1.81 2baiA20 ILE 9 HG13 0.03 -0.21 -0.34 -0.04 1.21 0.65 2baiA20 ILE 9 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 2baiA20 ILE 9 HD13 0.07 -0.04 0.18 -0.04 0.88 1.05 2baiA20 CYS 10 H 0.02 -0.24 0.25 -0.55 8.50 7.99 2baiA20 CYS 10 HA -0.03 0.26 0.98 -0.75 4.58 5.03 2baiA20 CYS 10 HB2 -0.06 0.11 -0.32 -0.04 2.97 2.67 2baiA20 CYS 10 HB3 0.10 -0.21 -0.08 -0.04 2.97 2.74 2baiA20 ALA 11 H -0.06 0.17 0.07 -0.55 8.40 8.04 2baiA20 ALA 11 HA -0.15 0.20 0.54 -0.75 4.34 4.18 2baiA20 ALA 11 HB3 -0.30 0.02 0.13 -0.04 1.41 1.22 2baiA20 HIS 12 H 0.07 -0.15 -1.00 -0.55 8.41 6.78 2baiA20 HIS 12 HA -0.05 0.21 0.63 -0.75 4.63 4.67 2baiA20 HIS 12 HB2 -0.07 -0.03 -0.13 -0.04 3.26 2.99 2baiA20 HIS 12 HB3 -0.06 0.11 0.02 -0.04 3.20 3.23 2baiA20 HIS 12 HD2 -0.06 0.14 -0.17 -0.04 6.97 6.83 2baiA20 HIS 12 HE1 -0.22 -0.02 -0.10 -0.04 7.75 7.36 2baiA20 SER 13 H 0.10 -0.19 -0.11 -0.55 8.46 7.70 2baiA20 SER 13 HA 0.03 0.02 0.31 -0.75 4.49 4.10 2baiA20 SER 13 HB2 0.03 0.07 0.44 -0.04 3.95 4.46 2baiA20 SER 13 HB3 0.04 0.11 -0.12 -0.04 3.93 3.93 2baiA20 MET 14 H 0.03 -0.06 0.09 -0.55 8.47 7.99 2baiA20 MET 14 HA 0.03 0.18 0.19 -0.75 4.52 4.16 2baiA20 MET 14 HB2 -0.02 -0.06 -0.52 -0.04 2.15 1.52 2baiA20 MET 14 HB3 -0.01 -0.12 -0.29 -0.04 2.03 1.57 2baiA20 MET 14 HG2 0.05 0.08 0.14 -0.04 2.63 2.86 2baiA20 MET 14 HG3 0.03 0.03 0.20 -0.04 2.56 2.78 2baiA20 MET 14 HE3 0.10 -0.01 0.10 -0.04 2.10 2.25 2baiA20 THR 15 H 0.02 0.30 -0.04 -0.55 8.28 8.02 2baiA20 THR 15 HA 0.07 0.17 0.81 -0.75 4.39 4.68 2baiA20 THR 15 HB 0.07 -0.12 -0.05 -0.04 4.32 4.19 2baiA20 THR 15 HG23 0.06 -0.00 -0.19 -0.04 1.22 1.05 2baiA20 PHE 16 H 0.25 0.27 0.09 -0.55 8.34 8.40 2baiA20 PHE 16 HA 0.01 0.09 0.22 -0.75 4.62 4.18 2baiA20 PHE 16 HB2 0.01 -0.03 0.12 -0.04 3.15 3.21 2baiA20 PHE 16 HB3 0.01 0.08 -0.09 -0.04 3.06 3.02 2baiA20 PHE 16 HD2 0.02 0.01 0.04 -0.04 7.28 7.31 2baiA20 PHE 16 HE2 0.03 0.04 0.02 -0.04 7.38 7.43 2baiA20 PHE 16 HZ 0.03 0.03 0.01 -0.04 7.32 7.35 2baiA20 GLU 17 H 0.13 -0.09 -0.68 -0.55 8.60 7.42 2baiA20 GLU 17 HA 0.07 0.20 0.64 -0.75 4.29 4.45 2baiA20 GLU 17 HB2 0.04 0.06 -0.08 -0.04 2.09 2.07 2baiA20 GLU 17 HB3 0.05 0.06 0.03 -0.04 1.99 2.09 2baiA20 GLU 17 HG2 0.08 -0.15 -0.05 -0.04 2.34 2.18 2baiA20 GLU 17 HG3 0.05 0.09 -0.03 -0.04 2.34 2.40 2baiA20 GLU 18 H 0.04 -0.07 -0.04 -0.55 8.60 7.99 2baiA20 GLU 18 HA 0.01 0.25 0.90 -0.75 4.29 4.69 2baiA20 GLU 18 HB2 0.03 0.00 0.06 -0.04 2.09 2.14 2baiA20 GLU 18 HB3 0.03 -0.15 0.16 -0.04 1.99 2.00 2baiA20 GLU 18 HG2 0.04 0.03 0.13 -0.04 2.34 2.50 2baiA20 GLU 18 HG3 0.03 0.01 0.26 -0.04 2.34 2.59 2baiA20 CYS 19 H -0.02 0.25 -0.50 -0.55 8.50 7.68 2baiA20 CYS 19 HA -0.09 0.22 0.82 -0.75 4.58 4.77 2baiA20 CYS 19 HB2 -0.07 -0.22 -0.74 -0.04 2.97 1.90 2baiA20 CYS 19 HB3 -0.19 0.01 -0.51 -0.04 2.97 2.24 2baiA20 PRO 20 HA -0.08 0.13 0.46 -0.51 4.44 4.44 2baiA20 PRO 20 HB2 -0.03 0.01 0.03 -0.04 2.28 2.25 2baiA20 PRO 20 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2baiA20 PRO 20 HG2 -0.02 -0.01 -0.03 -0.04 2.03 1.94 2baiA20 PRO 20 HG3 0.00 0.40 0.11 -0.04 2.03 2.50 2baiA20 PRO 20 HD2 -0.03 0.17 -0.56 -0.04 3.68 3.21 2baiA20 PRO 20 HD3 -0.02 -0.18 -0.65 -0.04 3.65 2.76 2baiA20 LYS 21 H -0.11 0.12 -0.57 -0.55 8.42 7.31 2baiA20 LYS 21 HA -0.08 0.15 0.68 -0.75 4.32 4.32 2baiA20 LYS 21 HB2 -0.08 0.07 -0.00 -0.04 1.87 1.82 2baiA20 LYS 21 HB3 -0.16 0.06 -0.10 -0.04 1.79 1.55 2baiA20 LYS 21 HG2 -0.08 0.06 -0.03 -0.04 1.46 1.36 2baiA20 LYS 21 HG3 -0.08 -0.08 0.05 -0.04 1.46 1.31 2baiA20 LYS 21 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.59 2baiA20 LYS 21 HD3 -0.04 -0.04 -0.14 -0.04 1.68 1.42 2baiA20 LYS 21 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2baiA20 LYS 21 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2baiA20 CYS 22 H -0.23 0.14 -0.23 -0.55 8.50 7.63 2baiA20 CYS 22 HA -0.17 0.09 0.25 -0.75 4.58 4.00 2baiA20 CYS 22 HB2 -0.58 0.07 -0.04 -0.04 2.97 2.38 2baiA20 CYS 22 HB3 -0.42 -0.04 -0.01 -0.04 2.97 2.45 2baiA20 SER 23 H -0.20 0.05 -0.76 -0.55 8.46 7.00 2baiA20 SER 23 HA -0.05 0.16 0.57 -0.75 4.49 4.43 2baiA20 SER 23 HB2 -0.04 0.06 -0.11 -0.04 3.95 3.82 2baiA20 SER 23 HB3 -0.04 -0.00 -0.00 -0.04 3.93 3.84 2baiA20 ALA 24 H -0.08 0.07 -0.20 -0.55 8.40 7.64 2baiA20 ALA 24 HA -0.03 0.05 0.37 -0.75 4.34 3.98 2baiA20 ALA 24 HB3 -0.05 0.02 0.21 -0.04 1.41 1.54 2baiA20 LEU 25 H -0.06 0.27 0.03 -0.55 8.37 8.06 2baiA20 LEU 25 HA -0.06 0.09 0.39 -0.75 4.35 4.01 2baiA20 LEU 25 HB2 -0.08 -0.00 0.06 -0.04 1.64 1.57 2baiA20 LEU 25 HB3 -0.03 -0.12 -0.06 -0.04 1.64 1.39 2baiA20 LEU 25 HG -0.10 -0.05 -0.01 -0.04 1.64 1.44 2baiA20 LEU 25 HD13 -0.27 0.01 0.07 -0.04 0.93 0.70 2baiA20 LEU 25 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 2baiA20 GLN 26 H 0.00 -0.01 -1.31 -0.55 8.47 6.61 2baiA20 GLN 26 HA 0.06 0.19 0.34 -0.75 4.36 4.19 2baiA20 GLN 26 HB2 0.07 0.09 -0.33 -0.04 2.15 1.94 2baiA20 GLN 26 HB3 0.15 -0.09 0.20 -0.04 2.02 2.23 2baiA20 GLN 26 HG2 0.05 -0.12 0.10 -0.04 2.40 2.39 2baiA20 GLN 26 HG3 0.04 -0.02 0.18 -0.04 2.39 2.55 2baiA20 GLN 26 HE21 0.02 -0.09 0.05 -0.04 6.97 6.91 2baiA20 GLN 26 HE22 0.02 -0.09 0.02 -0.04 7.69 7.60 2baiA20 TYR 27 H 0.14 -0.04 -0.59 -0.55 8.29 7.25 2baiA20 TYR 27 HA -0.01 0.24 0.85 -0.75 4.56 4.89 2baiA20 TYR 27 HB2 -0.03 0.06 -0.11 -0.04 3.06 2.93 2baiA20 TYR 27 HB3 -0.02 -0.27 0.05 -0.04 2.98 2.70 2baiA20 TYR 27 HD2 -0.01 0.07 -0.24 -0.04 7.15 6.93 2baiA20 TYR 27 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 2baiA20 ARG 28 H 0.01 0.19 0.13 -0.55 8.46 8.24 2baiA20 ARG 28 HA 0.02 0.18 0.46 -0.75 4.34 4.24 2baiA20 ARG 28 HB2 0.03 -0.03 0.05 -0.04 1.90 1.90 2baiA20 ARG 28 HB3 0.02 0.08 0.10 -0.04 1.80 1.96 2baiA20 ARG 28 HG2 -0.03 0.07 0.04 -0.04 1.67 1.71 2baiA20 ARG 28 HG3 -0.08 -0.04 0.07 -0.04 1.67 1.58 2baiA20 ARG 28 HD2 -0.01 0.03 0.03 -0.04 3.22 3.22 2baiA20 ARG 28 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16 2baiA20 ASN 29 H 0.10 -0.02 -0.57 -0.55 8.53 7.50 2baiA20 ASN 29 HA 0.04 0.04 0.19 -0.75 4.76 4.27 2baiA20 ASN 29 HB2 -0.01 -0.04 -0.06 -0.04 2.88 2.73 2baiA20 ASN 29 HB3 -0.27 -0.00 -0.19 -0.04 2.79 2.29 2baiA20 ASN 29 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 2baiA20 ASN 29 HD22 0.05 0.01 -0.02 -0.04 7.74 7.75 2baiA20 GLY 30 H -0.11 0.15 -0.82 -0.55 8.43 7.11 2baiA20 GLY 30 HA2 -0.38 -0.12 0.22 -0.51 4.01 3.22 2baiA20 GLY 30 HA3 -0.12 -0.03 0.18 -0.51 4.01 3.53 2baiA20 PHE 31 H -0.86 -0.01 0.29 -0.55 8.34 7.21 2baiA20 PHE 31 HA 0.07 0.26 0.93 -0.75 4.62 5.12 2baiA20 PHE 31 HB2 0.21 -0.18 0.16 -0.04 3.15 3.30 2baiA20 PHE 31 HB3 0.09 0.06 0.06 -0.04 3.06 3.23 2baiA20 PHE 31 HD2 0.10 -0.03 -0.13 -0.04 7.28 7.18 2baiA20 PHE 31 HE2 -0.02 -0.06 -0.02 -0.04 7.38 7.24 2baiA20 PHE 31 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 2baiA20 TYR 32 H 0.30 0.10 0.08 -0.55 8.29 8.22 2baiA20 TYR 32 HA 0.08 0.03 0.22 -0.75 4.56 4.14 2baiA20 TYR 32 HB2 0.32 0.04 -0.57 -0.04 3.06 2.81 2baiA20 TYR 32 HB3 0.11 0.03 0.11 -0.04 2.98 3.19 2baiA20 TYR 32 HD2 -0.07 -0.01 0.00 -0.04 7.15 7.03 2baiA20 TYR 32 HE2 -0.10 0.00 0.01 -0.04 6.85 6.72