============================================================================= 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 -0.005 2.573 3.645 -99.200 -91.000 PHE 16 1.000 -6.832 -5.074 3.238 -99.200 -91.000 TYR 27 0.840 9.218 2.196 -6.887 -99.200 -91.000 PHE 31 1.000 6.063 7.919 6.613 -99.200 -91.000 TYR 32 0.840 2.919 8.823 -2.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA8 MET 1 HA 0.01 -0.12 0.21 -0.75 4.52 3.86 2baiA8 MET 1 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 2baiA8 MET 1 HB3 0.01 -0.04 -0.03 -0.04 2.03 1.93 2baiA8 MET 1 HG2 0.01 -0.02 0.03 -0.04 2.63 2.61 2baiA8 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.56 2baiA8 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2baiA8 ALA 2 H 0.01 -0.00 0.07 -0.55 8.40 7.93 2baiA8 ALA 2 HA 0.01 -0.05 0.31 -0.75 4.34 3.86 2baiA8 ALA 2 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2baiA8 THR 3 H 0.02 0.05 0.15 -0.55 8.28 7.95 2baiA8 THR 3 HA 0.01 -0.07 0.40 -0.75 4.39 3.98 2baiA8 THR 3 HB 0.01 0.03 0.08 -0.04 4.32 4.40 2baiA8 THR 3 HG23 0.02 0.01 0.06 -0.04 1.22 1.26 2baiA8 THR 4 H 0.01 0.07 0.24 -0.55 8.28 8.05 2baiA8 THR 4 HA 0.01 0.20 0.84 -0.75 4.39 4.69 2baiA8 THR 4 HB 0.01 0.18 -0.04 -0.04 4.32 4.42 2baiA8 THR 4 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2baiA8 MET 5 H 0.01 0.11 0.11 -0.55 8.47 8.15 2baiA8 MET 5 HA 0.01 0.03 0.34 -0.75 4.52 4.14 2baiA8 MET 5 HB2 0.01 0.20 -0.20 -0.04 2.15 2.12 2baiA8 MET 5 HB3 0.01 -0.05 0.06 -0.04 2.03 2.01 2baiA8 MET 5 HG2 0.01 0.02 0.03 -0.04 2.63 2.64 2baiA8 MET 5 HG3 0.01 -0.02 -0.18 -0.04 2.56 2.33 2baiA8 MET 5 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 2baiA8 GLU 6 H 0.01 0.17 0.11 -0.55 8.60 8.35 2baiA8 GLU 6 HA 0.02 0.21 0.96 -0.75 4.29 4.73 2baiA8 GLU 6 HB2 0.01 -0.03 0.10 -0.04 2.09 2.14 2baiA8 GLU 6 HB3 0.02 0.02 0.01 -0.04 1.99 1.99 2baiA8 GLU 6 HG2 0.02 0.00 -0.04 -0.04 2.34 2.29 2baiA8 GLU 6 HG3 0.02 0.11 -0.10 -0.04 2.34 2.33 2baiA8 GLN 7 H 0.04 0.10 0.01 -0.55 8.47 8.08 2baiA8 GLN 7 HA 0.03 0.08 0.43 -0.75 4.36 4.15 2baiA8 GLN 7 HB2 0.02 -0.04 -0.05 -0.04 2.15 2.04 2baiA8 GLN 7 HB3 0.01 0.13 0.19 -0.04 2.02 2.31 2baiA8 GLN 7 HG2 0.01 0.05 -0.54 -0.04 2.40 1.88 2baiA8 GLN 7 HG3 0.02 -0.06 -0.28 -0.04 2.39 2.02 2baiA8 GLN 7 HE21 0.01 0.10 -0.08 -0.04 6.97 6.97 2baiA8 GLN 7 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.59 2baiA8 GLU 8 H 0.03 0.24 0.00 -0.55 8.60 8.32 2baiA8 GLU 8 HA 0.05 0.06 0.79 -0.75 4.29 4.44 2baiA8 GLU 8 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 2baiA8 GLU 8 HB3 0.02 0.09 0.12 -0.04 1.99 2.18 2baiA8 GLU 8 HG2 0.02 -0.11 -0.39 -0.04 2.34 1.81 2baiA8 GLU 8 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 2baiA8 ILE 9 H 0.08 0.13 -0.16 -0.55 8.25 7.76 2baiA8 ILE 9 HA 0.01 0.08 0.79 -0.75 4.18 4.32 2baiA8 ILE 9 HB 0.02 0.06 0.00 -0.04 1.89 1.93 2baiA8 ILE 9 HG12 0.10 0.01 0.10 -0.04 1.49 1.66 2baiA8 ILE 9 HG13 0.05 0.05 -0.05 -0.04 1.21 1.23 2baiA8 ILE 9 HG23 0.02 0.05 -0.21 -0.04 0.93 0.75 2baiA8 ILE 9 HD13 0.07 0.02 -0.36 -0.04 0.88 0.56 2baiA8 CYS 10 H -0.01 -0.17 0.22 -0.55 8.50 8.00 2baiA8 CYS 10 HA -0.15 0.28 0.85 -0.75 4.58 4.81 2baiA8 CYS 10 HB2 -0.05 0.03 -0.68 -0.04 2.97 2.23 2baiA8 CYS 10 HB3 0.07 -0.27 -0.03 -0.04 2.97 2.70 2baiA8 ALA 11 H -0.01 0.18 0.10 -0.55 8.40 8.12 2baiA8 ALA 11 HA -0.14 0.18 0.43 -0.75 4.34 4.06 2baiA8 ALA 11 HB3 -0.28 0.02 0.11 -0.04 1.41 1.22 2baiA8 HIS 12 H 0.16 -0.36 -0.86 -0.55 8.41 6.81 2baiA8 HIS 12 HA -0.19 0.30 0.90 -0.75 4.63 4.88 2baiA8 HIS 12 HB2 -0.12 -0.04 -0.09 -0.04 3.26 2.97 2baiA8 HIS 12 HB3 -0.20 0.12 -0.02 -0.04 3.20 3.06 2baiA8 HIS 12 HD2 -0.14 -0.28 -0.04 -0.04 6.97 6.46 2baiA8 HIS 12 HE1 -0.12 0.03 -0.04 -0.04 7.75 7.57 2baiA8 SER 13 H 0.05 -0.37 0.01 -0.55 8.46 7.60 2baiA8 SER 13 HA -0.01 0.10 0.28 -0.75 4.49 4.11 2baiA8 SER 13 HB2 0.03 -0.04 0.28 -0.04 3.95 4.17 2baiA8 SER 13 HB3 -0.04 0.16 0.49 -0.04 3.93 4.49 2baiA8 MET 14 H -0.00 -0.24 0.14 -0.55 8.47 7.82 2baiA8 MET 14 HA -0.00 0.31 0.54 -0.75 4.52 4.62 2baiA8 MET 14 HB2 -0.07 -0.00 -0.34 -0.04 2.15 1.70 2baiA8 MET 14 HB3 -0.07 -0.02 -0.09 -0.04 2.03 1.81 2baiA8 MET 14 HG2 -0.03 -0.14 0.08 -0.04 2.63 2.50 2baiA8 MET 14 HG3 -0.02 0.18 0.12 -0.04 2.56 2.80 2baiA8 MET 14 HE3 -0.06 0.02 -0.04 -0.04 2.10 1.99 2baiA8 THR 15 H -0.01 0.19 0.08 -0.55 8.28 7.99 2baiA8 THR 15 HA 0.08 0.22 0.88 -0.75 4.39 4.82 2baiA8 THR 15 HB 0.08 0.22 0.20 -0.04 4.32 4.78 2baiA8 THR 15 HG23 0.02 0.01 -0.09 -0.04 1.22 1.13 2baiA8 PHE 16 H 0.40 0.33 0.17 -0.55 8.34 8.69 2baiA8 PHE 16 HA -0.00 0.07 0.38 -0.75 4.62 4.31 2baiA8 PHE 16 HB2 -0.01 -0.01 0.21 -0.04 3.15 3.30 2baiA8 PHE 16 HB3 -0.01 0.08 0.00 -0.04 3.06 3.09 2baiA8 PHE 16 HD2 0.00 -0.01 0.09 -0.04 7.28 7.32 2baiA8 PHE 16 HE2 0.00 0.04 0.04 -0.04 7.38 7.42 2baiA8 PHE 16 HZ -0.00 0.03 0.03 -0.04 7.32 7.33 2baiA8 GLU 17 H 0.13 0.11 -0.17 -0.55 8.60 8.12 2baiA8 GLU 17 HA 0.05 0.15 0.47 -0.75 4.29 4.20 2baiA8 GLU 17 HB2 0.02 0.04 -0.07 -0.04 2.09 2.04 2baiA8 GLU 17 HB3 0.02 0.07 0.09 -0.04 1.99 2.13 2baiA8 GLU 17 HG2 0.06 -0.08 0.06 -0.04 2.34 2.33 2baiA8 GLU 17 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 2baiA8 GLU 18 H 0.01 0.11 -0.45 -0.55 8.60 7.72 2baiA8 GLU 18 HA -0.05 0.22 0.68 -0.75 4.29 4.38 2baiA8 GLU 18 HB2 -0.02 -0.19 0.15 -0.04 2.09 1.99 2baiA8 GLU 18 HB3 -0.07 -0.04 0.07 -0.04 1.99 1.92 2baiA8 GLU 18 HG2 -0.04 0.03 0.02 -0.04 2.34 2.31 2baiA8 GLU 18 HG3 -0.07 0.06 0.04 -0.04 2.34 2.33 2baiA8 CYS 19 H -0.06 0.39 -0.48 -0.55 8.50 7.80 2baiA8 CYS 19 HA -0.35 -0.11 0.33 -0.75 4.58 3.70 2baiA8 CYS 19 HB2 -0.13 -0.06 0.15 -0.04 2.97 2.88 2baiA8 CYS 19 HB3 -0.07 0.17 0.12 -0.04 2.97 3.14 2baiA8 PRO 20 HA -0.08 0.08 0.47 -0.51 4.44 4.39 2baiA8 PRO 20 HB2 -0.03 0.05 0.03 -0.04 2.28 2.28 2baiA8 PRO 20 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2baiA8 PRO 20 HG2 -0.03 0.14 0.04 -0.04 2.03 2.14 2baiA8 PRO 20 HG3 -0.02 0.00 0.06 -0.04 2.03 2.04 2baiA8 PRO 20 HD2 -0.06 0.00 -0.64 -0.04 3.68 2.94 2baiA8 PRO 20 HD3 -0.04 0.22 0.02 -0.04 3.65 3.80 2baiA8 LYS 21 H -0.15 0.40 -0.85 -0.55 8.42 7.27 2baiA8 LYS 21 HA -0.09 0.28 0.55 -0.75 4.32 4.31 2baiA8 LYS 21 HB2 -0.10 -0.08 0.07 -0.04 1.87 1.72 2baiA8 LYS 21 HB3 -0.13 -0.02 -0.09 -0.04 1.79 1.51 2baiA8 LYS 21 HG2 -0.10 -0.05 -0.01 -0.04 1.46 1.26 2baiA8 LYS 21 HG3 -0.12 0.14 0.04 -0.04 1.46 1.48 2baiA8 LYS 21 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.59 2baiA8 LYS 21 HD3 -0.06 -0.03 -0.37 -0.04 1.68 1.18 2baiA8 LYS 21 HE2 -0.04 0.05 -0.04 -0.04 2.99 2.92 2baiA8 LYS 21 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 2baiA8 CYS 22 H -0.30 0.27 -0.16 -0.55 8.50 7.77 2baiA8 CYS 22 HA -0.13 0.04 0.23 -0.75 4.58 3.96 2baiA8 CYS 22 HB2 -1.07 0.10 0.09 -0.04 2.97 2.05 2baiA8 CYS 22 HB3 -0.30 -0.00 -0.04 -0.04 2.97 2.59 2baiA8 SER 23 H -0.14 0.10 -0.34 -0.55 8.46 7.53 2baiA8 SER 23 HA 0.01 0.34 0.71 -0.75 4.49 4.79 2baiA8 SER 23 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.92 2baiA8 SER 23 HB3 0.05 0.01 -0.06 -0.04 3.93 3.90 2baiA8 ALA 24 H -0.04 0.18 -0.30 -0.55 8.40 7.70 2baiA8 ALA 24 HA 0.02 0.05 0.74 -0.75 4.34 4.40 2baiA8 ALA 24 HB3 -0.01 0.01 0.23 -0.04 1.41 1.60 2baiA8 LEU 25 H -0.01 0.33 -0.54 -0.55 8.37 7.60 2baiA8 LEU 25 HA -0.20 0.14 0.57 -0.75 4.35 4.11 2baiA8 LEU 25 HB2 -0.05 0.26 -0.01 -0.04 1.64 1.80 2baiA8 LEU 25 HB3 -0.10 -0.25 0.03 -0.04 1.64 1.28 2baiA8 LEU 25 HG -0.26 -0.00 -0.04 -0.04 1.64 1.29 2baiA8 LEU 25 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 2baiA8 LEU 25 HD23 -0.87 -0.02 0.04 -0.04 0.89 0.01 2baiA8 GLN 26 H 0.01 0.06 -0.48 -0.55 8.47 7.51 2baiA8 GLN 26 HA 0.06 -0.03 0.29 -0.75 4.36 3.93 2baiA8 GLN 26 HB2 0.06 -0.02 0.13 -0.04 2.15 2.27 2baiA8 GLN 26 HB3 0.01 0.07 -0.12 -0.04 2.02 1.94 2baiA8 GLN 26 HG2 0.13 0.36 -0.15 -0.04 2.40 2.70 2baiA8 GLN 26 HG3 0.14 -0.05 0.12 -0.04 2.39 2.57 2baiA8 GLN 26 HE21 -0.06 0.04 -0.28 -0.04 6.97 6.63 2baiA8 GLN 26 HE22 -0.03 -0.04 -0.06 -0.04 7.69 7.53 2baiA8 TYR 27 H 0.15 -0.12 -0.73 -0.55 8.29 7.04 2baiA8 TYR 27 HA -0.01 0.27 0.87 -0.75 4.56 4.94 2baiA8 TYR 27 HB2 -0.01 -0.10 -0.02 -0.04 3.06 2.89 2baiA8 TYR 27 HB3 -0.03 -0.01 0.12 -0.04 2.98 3.01 2baiA8 TYR 27 HD2 -0.02 0.05 -0.20 -0.04 7.15 6.94 2baiA8 TYR 27 HE2 -0.01 -0.03 -0.00 -0.04 6.85 6.76 2baiA8 ARG 28 H 0.10 0.04 -0.18 -0.55 8.46 7.87 2baiA8 ARG 28 HA 0.06 0.00 0.24 -0.75 4.34 3.88 2baiA8 ARG 28 HB2 0.01 0.26 0.08 -0.04 1.90 2.21 2baiA8 ARG 28 HB3 0.02 -0.01 0.13 -0.04 1.80 1.90 2baiA8 ARG 28 HG2 0.04 -0.09 -0.52 -0.04 1.67 1.06 2baiA8 ARG 28 HG3 0.00 0.04 -0.16 -0.04 1.67 1.52 2baiA8 ARG 28 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2baiA8 ARG 28 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.12 2baiA8 ASN 29 H 0.10 -0.15 -0.62 -0.55 8.53 7.32 2baiA8 ASN 29 HA 0.01 0.23 0.50 -0.75 4.76 4.75 2baiA8 ASN 29 HB2 0.06 -0.00 -0.04 -0.04 2.88 2.85 2baiA8 ASN 29 HB3 0.04 0.07 -0.12 -0.04 2.79 2.74 2baiA8 ASN 29 HD21 -0.50 0.04 -0.08 -0.04 7.03 6.46 2baiA8 ASN 29 HD22 -1.31 0.03 -0.02 -0.04 7.74 6.40 2baiA8 GLY 30 H 0.11 -0.07 -0.02 -0.55 8.43 7.90 2baiA8 GLY 30 HA2 0.20 0.14 0.40 -0.51 4.01 4.25 2baiA8 GLY 30 HA3 0.20 0.04 0.34 -0.51 4.01 4.08 2baiA8 PHE 31 H 0.35 0.21 0.21 -0.55 8.34 8.56 2baiA8 PHE 31 HA 0.14 0.21 0.86 -0.75 4.62 5.08 2baiA8 PHE 31 HB2 0.06 0.00 0.16 -0.04 3.15 3.33 2baiA8 PHE 31 HB3 0.06 0.01 0.24 -0.04 3.06 3.33 2baiA8 PHE 31 HD2 0.04 -0.09 -0.25 -0.04 7.28 6.94 2baiA8 PHE 31 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2baiA8 PHE 31 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2baiA8 TYR 32 H 0.35 0.17 -0.62 -0.55 8.29 7.63 2baiA8 TYR 32 HA 0.06 0.02 0.13 -0.75 4.56 4.02 2baiA8 TYR 32 HB2 0.03 0.05 -0.53 -0.04 3.06 2.57 2baiA8 TYR 32 HB3 0.04 0.01 0.06 -0.04 2.98 3.04 2baiA8 TYR 32 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.06 2baiA8 TYR 32 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80