============================================================================= 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 -0.157 2.609 3.602 -99.200 -91.000 PHE 16 1.000 -6.532 -5.034 3.921 -99.200 -91.000 TYR 27 0.840 12.707 7.460 -2.388 -99.200 -91.000 PHE 31 1.000 14.445 0.335 10.406 -99.200 -91.000 TYR 32 0.840 8.291 3.006 15.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA11 MET 1 HA -0.01 -0.06 0.14 -0.75 4.52 3.83 2baiA11 MET 1 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 2baiA11 MET 1 HB3 -0.01 -0.03 -0.08 -0.04 2.03 1.87 2baiA11 MET 1 HG2 -0.01 -0.04 0.05 -0.04 2.63 2.60 2baiA11 MET 1 HG3 -0.01 0.03 0.02 -0.04 2.56 2.56 2baiA11 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2baiA11 ALA 2 H -0.00 -0.05 0.05 -0.55 8.40 7.84 2baiA11 ALA 2 HA -0.00 0.22 0.69 -0.75 4.34 4.49 2baiA11 ALA 2 HB3 0.00 0.01 -0.09 -0.04 1.41 1.29 2baiA11 THR 3 H 0.00 0.07 0.11 -0.55 8.28 7.92 2baiA11 THR 3 HA 0.01 0.02 0.41 -0.75 4.39 4.07 2baiA11 THR 3 HB 0.01 0.15 -0.09 -0.04 4.32 4.35 2baiA11 THR 3 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2baiA11 THR 4 H 0.02 0.14 0.41 -0.55 8.28 8.30 2baiA11 THR 4 HA 0.02 0.17 0.93 -0.75 4.39 4.75 2baiA11 THR 4 HB 0.01 -0.08 0.16 -0.04 4.32 4.38 2baiA11 THR 4 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2baiA11 MET 5 H 0.02 0.01 0.21 -0.55 8.47 8.16 2baiA11 MET 5 HA 0.05 0.21 0.93 -0.75 4.52 4.96 2baiA11 MET 5 HB2 0.02 0.05 0.04 -0.04 2.15 2.22 2baiA11 MET 5 HB3 0.04 -0.20 0.12 -0.04 2.03 1.95 2baiA11 MET 5 HG2 0.02 -0.04 -0.19 -0.04 2.63 2.39 2baiA11 MET 5 HG3 0.02 0.02 -0.01 -0.04 2.56 2.55 2baiA11 MET 5 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 2baiA11 GLU 6 H 0.06 0.00 0.11 -0.55 8.60 8.22 2baiA11 GLU 6 HA 0.01 0.43 1.02 -0.75 4.29 5.00 2baiA11 GLU 6 HB2 0.03 -0.37 0.28 -0.04 2.09 1.99 2baiA11 GLU 6 HB3 -0.02 0.27 0.18 -0.04 1.99 2.38 2baiA11 GLU 6 HG2 0.31 0.01 0.12 -0.04 2.34 2.73 2baiA11 GLU 6 HG3 0.14 0.09 0.02 -0.04 2.34 2.55 2baiA11 GLN 7 H 0.04 0.05 0.18 -0.55 8.47 8.20 2baiA11 GLN 7 HA 0.02 -0.00 0.36 -0.75 4.36 3.98 2baiA11 GLN 7 HB2 0.01 0.26 0.33 -0.04 2.15 2.71 2baiA11 GLN 7 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 2baiA11 GLN 7 HG2 0.02 -0.32 -0.65 -0.04 2.40 1.40 2baiA11 GLN 7 HG3 0.01 0.22 -0.36 -0.04 2.39 2.22 2baiA11 GLN 7 HE21 0.02 -0.10 -0.07 -0.04 6.97 6.78 2baiA11 GLN 7 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 2baiA11 GLU 8 H 0.00 -0.08 -0.39 -0.55 8.60 7.59 2baiA11 GLU 8 HA -0.00 -0.21 -0.08 -0.75 4.29 3.24 2baiA11 GLU 8 HB2 0.00 0.10 0.46 -0.04 2.09 2.61 2baiA11 GLU 8 HB3 -0.00 0.06 -0.23 -0.04 1.99 1.78 2baiA11 GLU 8 HG2 -0.01 -0.09 -0.17 -0.04 2.34 2.03 2baiA11 GLU 8 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.31 2baiA11 ILE 9 H -0.05 -0.19 0.10 -0.55 8.25 7.55 2baiA11 ILE 9 HA -0.05 0.14 0.83 -0.75 4.18 4.35 2baiA11 ILE 9 HB -0.08 0.10 0.19 -0.04 1.89 2.05 2baiA11 ILE 9 HG12 -0.04 -0.46 0.03 -0.04 1.49 0.99 2baiA11 ILE 9 HG13 -0.03 0.23 0.05 -0.04 1.21 1.43 2baiA11 ILE 9 HG23 -0.03 0.06 0.05 -0.04 0.93 0.97 2baiA11 ILE 9 HD13 -0.01 0.07 -0.59 -0.04 0.88 0.31 2baiA11 CYS 10 H -0.04 -0.07 0.21 -0.55 8.50 8.06 2baiA11 CYS 10 HA -0.21 0.26 0.86 -0.75 4.58 4.73 2baiA11 CYS 10 HB2 -0.03 -0.07 -0.82 -0.04 2.97 2.01 2baiA11 CYS 10 HB3 0.15 -0.23 -0.07 -0.04 2.97 2.78 2baiA11 ALA 11 H 0.09 0.16 0.07 -0.55 8.40 8.18 2baiA11 ALA 11 HA -0.12 0.24 0.57 -0.75 4.34 4.28 2baiA11 ALA 11 HB3 -0.22 0.02 0.13 -0.04 1.41 1.30 2baiA11 HIS 12 H 0.14 -0.26 -0.84 -0.55 8.41 6.91 2baiA11 HIS 12 HA -0.03 0.27 0.77 -0.75 4.63 4.88 2baiA11 HIS 12 HB2 -0.03 -0.07 -0.08 -0.04 3.26 3.04 2baiA11 HIS 12 HB3 -0.02 0.14 0.03 -0.04 3.20 3.29 2baiA11 HIS 12 HD2 -0.05 -0.28 -0.11 -0.04 6.97 6.49 2baiA11 HIS 12 HE1 0.01 0.04 -0.06 -0.04 7.75 7.69 2baiA11 SER 13 H 0.10 -0.32 0.02 -0.55 8.46 7.71 2baiA11 SER 13 HA 0.01 0.12 0.27 -0.75 4.49 4.13 2baiA11 SER 13 HB2 0.00 -0.03 0.26 -0.04 3.95 4.13 2baiA11 SER 13 HB3 0.01 0.16 0.48 -0.04 3.93 4.54 2baiA11 MET 14 H 0.01 -0.17 0.12 -0.55 8.47 7.88 2baiA11 MET 14 HA -0.01 0.31 0.48 -0.75 4.52 4.54 2baiA11 MET 14 HB2 -0.04 0.02 -0.38 -0.04 2.15 1.71 2baiA11 MET 14 HB3 -0.04 -0.01 -0.07 -0.04 2.03 1.86 2baiA11 MET 14 HG2 -0.02 -0.17 0.10 -0.04 2.63 2.51 2baiA11 MET 14 HG3 -0.02 0.19 0.14 -0.04 2.56 2.84 2baiA11 MET 14 HE3 -0.02 0.04 -0.05 -0.04 2.10 2.04 2baiA11 THR 15 H -0.01 0.22 0.06 -0.55 8.28 8.00 2baiA11 THR 15 HA -0.03 0.07 0.79 -0.75 4.39 4.47 2baiA11 THR 15 HB 0.04 -0.06 -0.03 -0.04 4.32 4.23 2baiA11 THR 15 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 2baiA11 PHE 16 H 0.09 0.20 0.13 -0.55 8.34 8.20 2baiA11 PHE 16 HA 0.02 0.12 0.38 -0.75 4.62 4.38 2baiA11 PHE 16 HB2 0.01 -0.08 0.22 -0.04 3.15 3.26 2baiA11 PHE 16 HB3 0.01 0.09 0.02 -0.04 3.06 3.14 2baiA11 PHE 16 HD2 0.02 -0.05 0.09 -0.04 7.28 7.29 2baiA11 PHE 16 HE2 0.02 0.05 0.03 -0.04 7.38 7.43 2baiA11 PHE 16 HZ 0.01 0.05 0.02 -0.04 7.32 7.36 2baiA11 GLU 17 H 0.16 0.08 -0.12 -0.55 8.60 8.17 2baiA11 GLU 17 HA 0.07 0.15 0.41 -0.75 4.29 4.16 2baiA11 GLU 17 HB2 0.03 0.04 -0.07 -0.04 2.09 2.05 2baiA11 GLU 17 HB3 0.03 0.08 0.10 -0.04 1.99 2.16 2baiA11 GLU 17 HG2 0.08 -0.13 0.05 -0.04 2.34 2.29 2baiA11 GLU 17 HG3 0.04 0.09 0.03 -0.04 2.34 2.46 2baiA11 GLU 18 H 0.04 0.08 -0.61 -0.55 8.60 7.56 2baiA11 GLU 18 HA -0.01 0.20 0.68 -0.75 4.29 4.41 2baiA11 GLU 18 HB2 -0.00 -0.21 0.13 -0.04 2.09 1.97 2baiA11 GLU 18 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.98 2baiA11 GLU 18 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 2baiA11 GLU 18 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 2baiA11 CYS 19 H 0.03 0.55 -0.40 -0.55 8.50 8.14 2baiA11 CYS 19 HA -0.23 -0.10 0.36 -0.75 4.58 3.85 2baiA11 CYS 19 HB2 0.10 -0.03 0.22 -0.04 2.97 3.23 2baiA11 CYS 19 HB3 0.08 0.09 0.09 -0.04 2.97 3.20 2baiA11 PRO 20 HA -0.03 0.12 0.46 -0.51 4.44 4.49 2baiA11 PRO 20 HB2 -0.01 0.01 0.03 -0.04 2.28 2.28 2baiA11 PRO 20 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2baiA11 PRO 20 HG2 -0.00 0.10 0.06 -0.04 2.03 2.14 2baiA11 PRO 20 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 2baiA11 PRO 20 HD2 -0.01 -0.10 -0.57 -0.04 3.68 2.96 2baiA11 PRO 20 HD3 0.03 0.20 -0.00 -0.04 3.65 3.84 2baiA11 LYS 21 H -0.09 0.47 -0.77 -0.55 8.42 7.48 2baiA11 LYS 21 HA -0.04 0.09 0.80 -0.75 4.32 4.42 2baiA11 LYS 21 HB2 -0.05 0.21 0.14 -0.04 1.87 2.12 2baiA11 LYS 21 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2baiA11 LYS 21 HG2 -0.02 0.01 -0.17 -0.04 1.46 1.24 2baiA11 LYS 21 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.43 2baiA11 LYS 21 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 2baiA11 LYS 21 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2baiA11 LYS 21 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2baiA11 LYS 21 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2baiA11 CYS 22 H -0.23 0.30 -0.06 -0.55 8.50 7.96 2baiA11 CYS 22 HA -0.11 0.05 0.26 -0.75 4.58 4.03 2baiA11 CYS 22 HB2 -1.02 0.13 0.00 -0.04 2.97 2.05 2baiA11 CYS 22 HB3 -0.20 0.01 0.00 -0.04 2.97 2.74 2baiA11 SER 23 H -0.09 0.03 -0.70 -0.55 8.46 7.15 2baiA11 SER 23 HA 0.03 0.21 0.57 -0.75 4.49 4.54 2baiA11 SER 23 HB2 0.04 -0.02 -0.13 -0.04 3.95 3.79 2baiA11 SER 23 HB3 0.06 0.05 0.00 -0.04 3.93 4.01 2baiA11 ALA 24 H -0.02 0.13 -0.18 -0.55 8.40 7.78 2baiA11 ALA 24 HA 0.02 -0.05 0.29 -0.75 4.34 3.85 2baiA11 ALA 24 HB3 -0.00 0.05 0.19 -0.04 1.41 1.61 2baiA11 LEU 25 H -0.01 0.74 -0.26 -0.55 8.37 8.29 2baiA11 LEU 25 HA -0.02 0.02 0.19 -0.75 4.35 3.78 2baiA11 LEU 25 HB2 -0.04 0.19 -0.15 -0.04 1.64 1.59 2baiA11 LEU 25 HB3 -0.02 0.06 -0.21 -0.04 1.64 1.44 2baiA11 LEU 25 HG -0.17 0.02 0.01 -0.04 1.64 1.46 2baiA11 LEU 25 HD13 -0.68 -0.00 0.03 -0.04 0.93 0.23 2baiA11 LEU 25 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 2baiA11 GLN 26 H 0.04 -0.05 -0.72 -0.55 8.47 7.19 2baiA11 GLN 26 HA 0.06 -0.07 0.25 -0.75 4.36 3.85 2baiA11 GLN 26 HB2 0.07 -0.05 -0.16 -0.04 2.15 1.96 2baiA11 GLN 26 HB3 0.13 0.08 0.16 -0.04 2.02 2.34 2baiA11 GLN 26 HG2 0.04 0.01 0.08 -0.04 2.40 2.48 2baiA11 GLN 26 HG3 0.03 -0.04 0.05 -0.04 2.39 2.38 2baiA11 GLN 26 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2baiA11 GLN 26 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2baiA11 TYR 27 H 0.18 0.65 -0.34 -0.55 8.29 8.22 2baiA11 TYR 27 HA 0.01 0.16 0.87 -0.75 4.56 4.85 2baiA11 TYR 27 HB2 0.01 0.16 0.01 -0.04 3.06 3.20 2baiA11 TYR 27 HB3 0.02 -0.08 0.16 -0.04 2.98 3.04 2baiA11 TYR 27 HD2 0.01 0.09 -0.14 -0.04 7.15 7.07 2baiA11 TYR 27 HE2 0.01 -0.05 0.01 -0.04 6.85 6.78 2baiA11 ARG 28 H 0.06 0.08 -0.03 -0.55 8.46 8.02 2baiA11 ARG 28 HA 0.01 -0.04 0.35 -0.75 4.34 3.91 2baiA11 ARG 28 HB2 0.02 -0.01 0.20 -0.04 1.90 2.06 2baiA11 ARG 28 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 2baiA11 ARG 28 HG2 -0.02 -0.04 -0.59 -0.04 1.67 0.98 2baiA11 ARG 28 HG3 0.05 0.16 -0.04 -0.04 1.67 1.81 2baiA11 ARG 28 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 2baiA11 ARG 28 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 2baiA11 ASN 29 H 0.11 0.08 -0.71 -0.55 8.53 7.47 2baiA11 ASN 29 HA 0.14 0.16 0.60 -0.75 4.76 4.91 2baiA11 ASN 29 HB2 0.15 -0.00 -0.05 -0.04 2.88 2.93 2baiA11 ASN 29 HB3 0.10 0.07 0.02 -0.04 2.79 2.94 2baiA11 ASN 29 HD21 0.09 0.02 0.00 -0.04 7.03 7.10 2baiA11 ASN 29 HD22 0.10 -0.06 0.01 -0.04 7.74 7.75 2baiA11 GLY 30 H 0.03 -0.08 -0.61 -0.55 8.43 7.23 2baiA11 GLY 30 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 2baiA11 GLY 30 HA3 -0.05 -0.05 0.18 -0.51 4.01 3.57 2baiA11 PHE 31 H 0.13 0.24 0.18 -0.55 8.34 8.34 2baiA11 PHE 31 HA 0.04 0.00 0.28 -0.75 4.62 4.19 2baiA11 PHE 31 HB2 0.06 0.10 -0.81 -0.04 3.15 2.46 2baiA11 PHE 31 HB3 0.09 -0.05 -0.14 -0.04 3.06 2.93 2baiA11 PHE 31 HD2 0.01 -0.08 0.03 -0.04 7.28 7.19 2baiA11 PHE 31 HE2 -0.01 -0.03 0.02 -0.04 7.38 7.32 2baiA11 PHE 31 HZ -0.01 -0.04 0.01 -0.04 7.32 7.25 2baiA11 TYR 32 H 0.38 0.15 0.04 -0.55 8.29 8.30 2baiA11 TYR 32 HA 0.10 0.04 0.20 -0.75 4.56 4.14 2baiA11 TYR 32 HB2 0.09 -0.01 -0.43 -0.04 3.06 2.67 2baiA11 TYR 32 HB3 0.07 0.10 0.07 -0.04 2.98 3.18 2baiA11 TYR 32 HD2 0.01 0.01 -0.00 -0.04 7.15 7.13 2baiA11 TYR 32 HE2 -0.00 -0.00 -0.00 -0.04 6.85 6.80