============================================================================= 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 -0.131 2.651 3.637 -99.200 -91.000 PHE 16 1.000 -5.308 -6.216 4.677 -99.200 -91.000 TYR 27 0.840 10.939 7.684 -4.928 -99.200 -91.000 PHE 31 1.000 16.724 5.901 8.822 -99.200 -91.000 TYR 32 0.840 15.885 14.312 4.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA12 MET 1 HA 0.00 -0.08 0.12 -0.75 4.52 3.81 2baiA12 MET 1 HB2 0.00 -0.07 0.07 -0.04 2.15 2.11 2baiA12 MET 1 HB3 0.00 0.01 0.02 -0.04 2.03 2.02 2baiA12 MET 1 HG2 0.00 0.01 -0.33 -0.04 2.63 2.27 2baiA12 MET 1 HG3 0.00 -0.01 -0.07 -0.04 2.56 2.44 2baiA12 MET 1 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 2baiA12 ALA 2 H 0.00 0.05 0.06 -0.55 8.40 7.97 2baiA12 ALA 2 HA 0.00 -0.05 0.37 -0.75 4.34 3.91 2baiA12 ALA 2 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2baiA12 THR 3 H 0.00 -0.04 -0.10 -0.55 8.28 7.60 2baiA12 THR 3 HA 0.00 0.13 0.26 -0.75 4.39 4.03 2baiA12 THR 3 HB 0.01 -0.07 -0.02 -0.04 4.32 4.20 2baiA12 THR 3 HG23 0.00 0.01 -0.03 -0.04 1.22 1.17 2baiA12 THR 4 H 0.00 0.14 0.00 -0.55 8.28 7.88 2baiA12 THR 4 HA 0.01 0.04 0.62 -0.75 4.39 4.30 2baiA12 THR 4 HB 0.00 0.18 -0.08 -0.04 4.32 4.38 2baiA12 THR 4 HG23 0.00 0.03 0.05 -0.04 1.22 1.27 2baiA12 MET 5 H 0.01 0.09 -0.02 -0.55 8.47 8.00 2baiA12 MET 5 HA 0.01 0.15 0.49 -0.75 4.52 4.42 2baiA12 MET 5 HB2 0.01 -0.11 -0.01 -0.04 2.15 2.00 2baiA12 MET 5 HB3 0.01 0.06 -0.10 -0.04 2.03 1.96 2baiA12 MET 5 HG2 0.01 0.06 -0.03 -0.04 2.63 2.63 2baiA12 MET 5 HG3 0.01 -0.10 -0.03 -0.04 2.56 2.39 2baiA12 MET 5 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 2baiA12 GLU 6 H 0.01 -0.02 -0.07 -0.55 8.60 7.97 2baiA12 GLU 6 HA 0.01 -0.04 0.33 -0.75 4.29 3.84 2baiA12 GLU 6 HB2 0.00 0.26 0.41 -0.04 2.09 2.73 2baiA12 GLU 6 HB3 0.00 -0.05 0.07 -0.04 1.99 1.97 2baiA12 GLU 6 HG2 0.01 -0.13 -0.34 -0.04 2.34 1.84 2baiA12 GLU 6 HG3 0.00 0.28 -0.61 -0.04 2.34 1.97 2baiA12 GLN 7 H 0.02 0.14 0.03 -0.55 8.47 8.11 2baiA12 GLN 7 HA 0.01 0.10 0.29 -0.75 4.36 4.01 2baiA12 GLN 7 HB2 0.01 -0.10 0.15 -0.04 2.15 2.17 2baiA12 GLN 7 HB3 0.01 0.40 0.13 -0.04 2.02 2.51 2baiA12 GLN 7 HG2 0.01 -0.15 -0.65 -0.04 2.40 1.58 2baiA12 GLN 7 HG3 0.02 0.03 -0.25 -0.04 2.39 2.14 2baiA12 GLN 7 HE21 0.01 0.20 -0.25 -0.04 6.97 6.89 2baiA12 GLN 7 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 2baiA12 GLU 8 H 0.02 0.24 -0.01 -0.55 8.60 8.31 2baiA12 GLU 8 HA 0.03 -0.02 0.44 -0.75 4.29 3.98 2baiA12 GLU 8 HB2 0.01 -0.08 -0.12 -0.04 2.09 1.86 2baiA12 GLU 8 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 2baiA12 GLU 8 HG2 0.01 -0.01 0.12 -0.04 2.34 2.41 2baiA12 GLU 8 HG3 0.01 0.10 0.04 -0.04 2.34 2.44 2baiA12 ILE 9 H 0.05 0.13 0.12 -0.55 8.25 8.00 2baiA12 ILE 9 HA 0.03 0.13 0.89 -0.75 4.18 4.49 2baiA12 ILE 9 HB 0.04 0.02 0.11 -0.04 1.89 2.02 2baiA12 ILE 9 HG12 0.05 0.14 -0.09 -0.04 1.49 1.54 2baiA12 ILE 9 HG13 0.03 -0.03 -0.04 -0.04 1.21 1.14 2baiA12 ILE 9 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 2baiA12 ILE 9 HD13 0.02 -0.00 -0.59 -0.04 0.88 0.27 2baiA12 CYS 10 H 0.05 -0.10 0.18 -0.55 8.50 8.08 2baiA12 CYS 10 HA 0.06 0.27 0.87 -0.75 4.58 5.02 2baiA12 CYS 10 HB2 0.05 -0.00 -0.75 -0.04 2.97 2.22 2baiA12 CYS 10 HB3 0.19 -0.28 -0.03 -0.04 2.97 2.81 2baiA12 ALA 11 H 0.10 0.19 0.09 -0.55 8.40 8.23 2baiA12 ALA 11 HA -0.08 0.20 0.52 -0.75 4.34 4.23 2baiA12 ALA 11 HB3 -0.23 0.02 0.12 -0.04 1.41 1.29 2baiA12 HIS 12 H 0.20 -0.33 -0.79 -0.55 8.41 6.94 2baiA12 HIS 12 HA -0.02 0.29 0.86 -0.75 4.63 5.00 2baiA12 HIS 12 HB2 -0.03 -0.04 -0.09 -0.04 3.26 3.07 2baiA12 HIS 12 HB3 -0.03 0.13 0.01 -0.04 3.20 3.27 2baiA12 HIS 12 HD2 -0.05 -0.28 -0.05 -0.04 6.97 6.54 2baiA12 HIS 12 HE1 -0.04 0.04 -0.07 -0.04 7.75 7.63 2baiA12 SER 13 H 0.12 -0.34 0.02 -0.55 8.46 7.71 2baiA12 SER 13 HA 0.03 0.09 0.26 -0.75 4.49 4.12 2baiA12 SER 13 HB2 0.02 0.13 0.46 -0.04 3.95 4.51 2baiA12 SER 13 HB3 0.02 0.00 -0.22 -0.04 3.93 3.69 2baiA12 MET 14 H 0.05 -0.20 0.10 -0.55 8.47 7.87 2baiA12 MET 14 HA 0.00 0.29 0.54 -0.75 4.52 4.60 2baiA12 MET 14 HB2 -0.04 0.04 -0.18 -0.04 2.15 1.92 2baiA12 MET 14 HB3 -0.03 0.02 0.10 -0.04 2.03 2.08 2baiA12 MET 14 HG2 -0.02 0.41 -0.64 -0.04 2.63 2.34 2baiA12 MET 14 HG3 -0.03 -0.24 -0.50 -0.04 2.56 1.74 2baiA12 MET 14 HE3 -0.05 0.03 -0.13 -0.04 2.10 1.91 2baiA12 THR 15 H 0.01 0.21 0.07 -0.55 8.28 8.02 2baiA12 THR 15 HA 0.07 0.18 0.86 -0.75 4.39 4.74 2baiA12 THR 15 HB 0.05 -0.08 -0.01 -0.04 4.32 4.24 2baiA12 THR 15 HG23 0.05 0.01 -0.06 -0.04 1.22 1.19 2baiA12 PHE 16 H 0.23 0.28 0.16 -0.55 8.34 8.45 2baiA12 PHE 16 HA 0.02 0.09 0.38 -0.75 4.62 4.35 2baiA12 PHE 16 HB2 0.01 0.05 0.23 -0.04 3.15 3.40 2baiA12 PHE 16 HB3 0.01 -0.01 0.13 -0.04 3.06 3.14 2baiA12 PHE 16 HD2 0.01 0.01 -0.02 -0.04 7.28 7.25 2baiA12 PHE 16 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 2baiA12 PHE 16 HZ 0.01 0.03 0.01 -0.04 7.32 7.34 2baiA12 GLU 17 H 0.18 0.12 -0.10 -0.55 8.60 8.26 2baiA12 GLU 17 HA 0.11 0.14 0.41 -0.75 4.29 4.20 2baiA12 GLU 17 HB2 0.04 0.04 -0.07 -0.04 2.09 2.06 2baiA12 GLU 17 HB3 0.06 0.07 0.10 -0.04 1.99 2.18 2baiA12 GLU 17 HG2 0.08 -0.10 0.05 -0.04 2.34 2.33 2baiA12 GLU 17 HG3 0.05 0.09 0.02 -0.04 2.34 2.45 2baiA12 GLU 18 H 0.03 0.06 -0.66 -0.55 8.60 7.49 2baiA12 GLU 18 HA -0.03 0.22 0.69 -0.75 4.29 4.41 2baiA12 GLU 18 HB2 0.00 -0.18 0.12 -0.04 2.09 1.99 2baiA12 GLU 18 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.93 2baiA12 GLU 18 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 2baiA12 GLU 18 HG3 -0.02 0.09 0.05 -0.04 2.34 2.41 2baiA12 CYS 19 H -0.06 0.56 -0.36 -0.55 8.50 8.09 2baiA12 CYS 19 HA -0.27 -0.12 0.35 -0.75 4.58 3.78 2baiA12 CYS 19 HB2 -0.20 -0.05 0.19 -0.04 2.97 2.88 2baiA12 CYS 19 HB3 -0.17 0.11 0.11 -0.04 2.97 2.98 2baiA12 PRO 20 HA -0.08 0.09 0.45 -0.51 4.44 4.40 2baiA12 PRO 20 HB2 -0.03 0.04 0.04 -0.04 2.28 2.29 2baiA12 PRO 20 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2baiA12 PRO 20 HG2 -0.02 0.13 0.05 -0.04 2.03 2.15 2baiA12 PRO 20 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 2baiA12 PRO 20 HD2 -0.05 -0.07 -0.62 -0.04 3.68 2.90 2baiA12 PRO 20 HD3 -0.06 0.20 0.01 -0.04 3.65 3.76 2baiA12 LYS 21 H -0.13 0.44 -0.83 -0.55 8.42 7.35 2baiA12 LYS 21 HA -0.06 0.17 0.73 -0.75 4.32 4.42 2baiA12 LYS 21 HB2 -0.06 -0.06 0.11 -0.04 1.87 1.82 2baiA12 LYS 21 HB3 -0.07 -0.00 -0.07 -0.04 1.79 1.61 2baiA12 LYS 21 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 2baiA12 LYS 21 HG3 -0.03 0.16 0.07 -0.04 1.46 1.62 2baiA12 LYS 21 HD2 -0.03 -0.07 -0.18 -0.04 1.69 1.36 2baiA12 LYS 21 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2baiA12 LYS 21 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2baiA12 LYS 21 HE3 -0.02 0.10 0.04 -0.04 2.99 3.07 2baiA12 CYS 22 H -0.27 0.26 -0.11 -0.55 8.50 7.83 2baiA12 CYS 22 HA -0.13 0.05 0.20 -0.75 4.58 3.95 2baiA12 CYS 22 HB2 -1.10 0.11 -0.01 -0.04 2.97 1.93 2baiA12 CYS 22 HB3 -0.22 -0.01 -0.01 -0.04 2.97 2.68 2baiA12 SER 23 H -0.13 0.05 -0.72 -0.55 8.46 7.12 2baiA12 SER 23 HA 0.01 0.16 0.59 -0.75 4.49 4.49 2baiA12 SER 23 HB2 0.01 0.02 -0.11 -0.04 3.95 3.82 2baiA12 SER 23 HB3 0.02 0.00 -0.01 -0.04 3.93 3.90 2baiA12 ALA 24 H -0.04 0.16 -0.23 -0.55 8.40 7.75 2baiA12 ALA 24 HA 0.01 0.06 0.66 -0.75 4.34 4.32 2baiA12 ALA 24 HB3 -0.01 0.00 0.21 -0.04 1.41 1.57 2baiA12 LEU 25 H 0.02 0.45 -0.24 -0.55 8.37 8.06 2baiA12 LEU 25 HA -0.03 0.19 0.58 -0.75 4.35 4.34 2baiA12 LEU 25 HB2 -0.02 0.20 -0.08 -0.04 1.64 1.70 2baiA12 LEU 25 HB3 -0.00 -0.17 -0.01 -0.04 1.64 1.42 2baiA12 LEU 25 HG -0.10 0.04 -0.04 -0.04 1.64 1.50 2baiA12 LEU 25 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 2baiA12 LEU 25 HD23 -0.34 -0.02 0.04 -0.04 0.89 0.52 2baiA12 GLN 26 H 0.06 0.08 -0.19 -0.55 8.47 7.87 2baiA12 GLN 26 HA 0.07 0.03 0.27 -0.75 4.36 3.97 2baiA12 GLN 26 HB2 0.11 0.18 -0.39 -0.04 2.15 2.00 2baiA12 GLN 26 HB3 0.11 -0.03 0.21 -0.04 2.02 2.27 2baiA12 GLN 26 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 2baiA12 GLN 26 HG3 0.03 0.02 -0.09 -0.04 2.39 2.31 2baiA12 GLN 26 HE21 0.03 0.01 -0.01 -0.04 6.97 6.97 2baiA12 GLN 26 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2baiA12 TYR 27 H 0.20 -0.03 -0.35 -0.55 8.29 7.56 2baiA12 TYR 27 HA -0.01 0.26 0.89 -0.75 4.56 4.95 2baiA12 TYR 27 HB2 -0.01 0.02 -0.08 -0.04 3.06 2.95 2baiA12 TYR 27 HB3 -0.02 -0.17 0.06 -0.04 2.98 2.81 2baiA12 TYR 27 HD2 -0.02 0.03 -0.26 -0.04 7.15 6.86 2baiA12 TYR 27 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 2baiA12 ARG 28 H -0.02 0.15 0.13 -0.55 8.46 8.16 2baiA12 ARG 28 HA 0.01 0.27 0.33 -0.75 4.34 4.20 2baiA12 ARG 28 HB2 -0.10 -0.06 0.10 -0.04 1.90 1.80 2baiA12 ARG 28 HB3 -0.20 0.02 -0.05 -0.04 1.80 1.52 2baiA12 ARG 28 HG2 -0.44 -0.03 0.03 -0.04 1.67 1.19 2baiA12 ARG 28 HG3 -0.14 0.09 0.08 -0.04 1.67 1.66 2baiA12 ARG 28 HD2 -0.12 0.02 0.02 -0.04 3.22 3.11 2baiA12 ARG 28 HD3 -0.17 -0.08 0.10 -0.04 3.22 3.04 2baiA12 ASN 29 H 0.13 -0.08 -0.64 -0.55 8.53 7.38 2baiA12 ASN 29 HA 0.04 -0.01 0.24 -0.75 4.76 4.28 2baiA12 ASN 29 HB2 0.09 -0.12 0.01 -0.04 2.88 2.82 2baiA12 ASN 29 HB3 0.06 0.11 -0.07 -0.04 2.79 2.84 2baiA12 ASN 29 HD21 0.04 0.03 0.00 -0.04 7.03 7.06 2baiA12 ASN 29 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 2baiA12 GLY 30 H 0.09 0.42 -0.41 -0.55 8.43 7.99 2baiA12 GLY 30 HA2 0.10 0.05 0.94 -0.51 4.01 4.59 2baiA12 GLY 30 HA3 0.11 -0.03 0.30 -0.51 4.01 3.88 2baiA12 PHE 31 H 0.13 0.06 0.08 -0.55 8.34 8.05 2baiA12 PHE 31 HA 0.07 -0.06 0.39 -0.75 4.62 4.27 2baiA12 PHE 31 HB2 0.04 -0.08 -0.45 -0.04 3.15 2.62 2baiA12 PHE 31 HB3 0.05 0.11 0.11 -0.04 3.06 3.29 2baiA12 PHE 31 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 2baiA12 PHE 31 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.34 2baiA12 PHE 31 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 2baiA12 TYR 32 H -0.02 0.21 0.04 -0.55 8.29 7.97 2baiA12 TYR 32 HA 0.10 0.23 0.49 -0.75 4.56 4.63 2baiA12 TYR 32 HB2 0.03 0.21 -0.29 -0.04 3.06 2.96 2baiA12 TYR 32 HB3 -0.03 -0.04 -0.03 -0.04 2.98 2.84 2baiA12 TYR 32 HD2 0.02 0.01 0.02 -0.04 7.15 7.15 2baiA12 TYR 32 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81