============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 17 0.900 -11.527 17.526 34.938 -99.200 -91.000 HIS 18 0.900 -6.245 13.415 42.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bniA1 MET 2 H -0.00 0.20 0.13 -0.55 8.47 8.24 2bniA1 MET 2 HA -0.00 0.14 0.63 -0.75 4.52 4.54 2bniA1 MET 2 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 2bniA1 MET 2 HB3 -0.00 0.04 0.02 -0.04 2.03 2.05 2bniA1 MET 2 HG2 -0.00 0.00 0.09 -0.04 2.63 2.68 2bniA1 MET 2 HG3 -0.00 0.07 0.04 -0.04 2.56 2.62 2bniA1 MET 2 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 2bniA1 LYS 3 H -0.00 0.13 -0.06 -0.55 8.42 7.93 2bniA1 LYS 3 HA -0.00 0.10 0.38 -0.75 4.32 4.05 2bniA1 LYS 3 HB2 -0.00 0.05 0.10 -0.04 1.87 1.97 2bniA1 LYS 3 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 2bniA1 LYS 3 HG2 -0.00 0.01 -0.22 -0.04 1.46 1.20 2bniA1 LYS 3 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2bniA1 LYS 3 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2bniA1 LYS 3 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2bniA1 LYS 3 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 2bniA1 LYS 3 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2bniA1 GLN 4 H -0.00 0.09 -0.35 -0.55 8.47 7.66 2bniA1 GLN 4 HA -0.00 0.08 0.43 -0.75 4.36 4.12 2bniA1 GLN 4 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 2bniA1 GLN 4 HB3 -0.00 0.13 0.08 -0.04 2.02 2.19 2bniA1 GLN 4 HG2 -0.00 0.02 -0.11 -0.04 2.40 2.27 2bniA1 GLN 4 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.38 2bniA1 GLN 4 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 2bniA1 GLN 4 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2bniA1 ILE 5 H -0.00 0.33 -0.12 -0.55 8.25 7.91 2bniA1 ILE 5 HA -0.00 0.05 0.53 -0.75 4.18 4.01 2bniA1 ILE 5 HB -0.00 0.06 0.19 -0.04 1.89 2.10 2bniA1 ILE 5 HG12 -0.00 -0.00 0.04 -0.04 1.49 1.49 2bniA1 ILE 5 HG13 -0.00 0.04 0.09 -0.04 1.21 1.29 2bniA1 ILE 5 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 2bniA1 ILE 5 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 2bniA1 GLU 6 H -0.00 0.58 -0.12 -0.55 8.60 8.52 2bniA1 GLU 6 HA -0.00 0.04 0.46 -0.75 4.29 4.03 2bniA1 GLU 6 HB2 -0.00 0.06 0.19 -0.04 2.09 2.30 2bniA1 GLU 6 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.00 2bniA1 GLU 6 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 2bniA1 GLU 6 HG3 -0.00 0.06 0.09 -0.04 2.34 2.45 2bniA1 ASP 7 H -0.00 0.62 -0.10 -0.55 8.40 8.37 2bniA1 ASP 7 HA -0.00 0.01 0.31 -0.75 4.63 4.19 2bniA1 ASP 7 HB2 -0.00 0.08 0.19 -0.04 2.71 2.94 2bniA1 ASP 7 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 2bniA1 LYS 8 H -0.01 0.59 -0.18 -0.55 8.42 8.27 2bniA1 LYS 8 HA -0.01 0.02 0.54 -0.75 4.32 4.11 2bniA1 LYS 8 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 2bniA1 LYS 8 HB3 -0.01 0.12 0.20 -0.04 1.79 2.06 2bniA1 LYS 8 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 2bniA1 LYS 8 HG3 -0.01 -0.02 -0.13 -0.04 1.46 1.26 2bniA1 LYS 8 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 2bniA1 LYS 8 HD3 -0.01 -0.07 0.16 -0.04 1.68 1.72 2bniA1 LYS 8 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 2bniA1 LYS 8 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2bniA1 LEU 9 H -0.01 0.55 -0.11 -0.55 8.37 8.26 2bniA1 LEU 9 HA -0.02 0.00 0.42 -0.75 4.35 4.01 2bniA1 LEU 9 HB2 -0.01 0.14 0.20 -0.04 1.64 1.93 2bniA1 LEU 9 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 2bniA1 LEU 9 HG -0.01 0.09 0.07 -0.04 1.64 1.75 2bniA1 LEU 9 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 2bniA1 LEU 9 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2bniA1 GLU 10 H -0.01 0.49 -0.17 -0.55 8.60 8.36 2bniA1 GLU 10 HA -0.02 0.02 0.47 -0.75 4.29 4.01 2bniA1 GLU 10 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 2bniA1 GLU 10 HB3 -0.00 0.09 0.14 -0.04 1.99 2.17 2bniA1 GLU 10 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 2bniA1 GLU 10 HG3 0.00 -0.03 -0.07 -0.04 2.34 2.20 2bniA1 GLU 11 H -0.01 0.55 -0.12 -0.55 8.60 8.47 2bniA1 GLU 11 HA -0.02 -0.00 0.47 -0.75 4.29 3.99 2bniA1 GLU 11 HB2 -0.01 0.06 0.18 -0.04 2.09 2.28 2bniA1 GLU 11 HB3 -0.02 0.13 0.20 -0.04 1.99 2.27 2bniA1 GLU 11 HG2 -0.02 -0.03 -0.10 -0.04 2.34 2.15 2bniA1 GLU 11 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 2bniA1 ILE 12 H -0.03 0.62 -0.09 -0.55 8.25 8.20 2bniA1 ILE 12 HA -0.03 0.01 0.40 -0.75 4.18 3.81 2bniA1 ILE 12 HB -0.03 0.10 0.20 -0.04 1.89 2.12 2bniA1 ILE 12 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2bniA1 ILE 12 HG13 -0.02 0.07 0.09 -0.04 1.21 1.31 2bniA1 ILE 12 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 2bniA1 ILE 12 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 2bniA1 LEU 13 H -0.06 0.66 -0.11 -0.55 8.37 8.31 2bniA1 LEU 13 HA -0.20 -0.02 0.47 -0.75 4.35 3.84 2bniA1 LEU 13 HB2 -0.07 0.22 0.28 -0.04 1.64 2.03 2bniA1 LEU 13 HB3 -0.16 -0.07 -0.00 -0.04 1.64 1.37 2bniA1 LEU 13 HG -0.05 0.26 0.14 -0.04 1.64 1.95 2bniA1 LEU 13 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2bniA1 LEU 13 HD23 -0.09 -0.03 0.06 -0.04 0.89 0.79 2bniA1 SER 14 H -0.08 0.58 -0.15 -0.55 8.46 8.26 2bniA1 SER 14 HA -0.04 0.00 0.41 -0.75 4.49 4.11 2bniA1 SER 14 HB2 -0.01 0.08 0.19 -0.04 3.95 4.16 2bniA1 SER 14 HB3 0.03 -0.05 0.11 -0.04 3.93 3.98 2bniA1 LYS 15 H -0.04 0.61 -0.09 -0.55 8.42 8.34 2bniA1 LYS 15 HA 0.04 0.00 0.39 -0.75 4.32 4.01 2bniA1 GLY 16 H -0.09 0.64 -0.13 -0.55 8.43 8.30 2bniA1 GLY 16 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.90 2bniA1 GLY 16 HA3 -0.07 0.07 0.35 -0.51 4.01 3.85 2bniA1 HIS 17 H -0.22 0.61 -0.08 -0.55 8.41 8.16 2bniA1 HIS 17 HA 0.01 -0.01 0.50 -0.75 4.63 4.38 2bniA1 HIS 17 HB2 0.04 0.14 0.17 -0.04 3.26 3.57 2bniA1 HIS 17 HB3 0.03 -0.06 0.06 -0.04 3.20 3.18 2bniA1 HIS 17 HD2 0.01 -0.05 -0.02 -0.04 6.97 6.87 2bniA1 HIS 17 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 2bniA1 HIS 18 H 0.18 0.46 -0.16 -0.55 8.41 8.34 2bniA1 HIS 18 HA 0.04 -0.00 0.45 -0.75 4.63 4.37 2bniA1 HIS 18 HB2 0.03 0.00 0.13 -0.04 3.26 3.38 2bniA1 HIS 18 HB3 0.01 0.17 0.24 -0.04 3.20 3.57 2bniA1 HIS 18 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 2bniA1 HIS 18 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.67 2bniA1 ILE 19 H 0.07 0.77 0.03 -0.55 8.25 8.57 2bniA1 ILE 19 HA -0.13 -0.02 0.52 -0.75 4.18 3.80 2bniA1 ILE 19 HB 0.01 0.12 0.22 -0.04 1.89 2.20 2bniA1 ILE 19 HG12 0.03 -0.05 0.05 -0.04 1.49 1.48 2bniA1 ILE 19 HG13 0.09 0.09 0.08 -0.04 1.21 1.43 2bniA1 ILE 19 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2bniA1 ILE 19 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2bniA1 CYS 20 H 0.02 0.57 -0.21 -0.55 8.50 8.33 2bniA1 CYS 20 HA -0.01 -0.02 0.33 -0.75 4.58 4.13 2bniA1 CYS 20 HB2 0.06 0.18 0.27 -0.04 2.97 3.45 2bniA1 CYS 20 HB3 0.02 -0.06 0.11 -0.04 2.97 3.00 2bniA1 ASN 21 H -0.02 0.55 -0.07 -0.55 8.53 8.43 2bniA1 ASN 21 HA -0.02 -0.01 0.22 -0.75 4.76 4.18 2bniA1 GLU 22 H -0.19 0.60 -0.13 -0.55 8.60 8.33 2bniA1 GLU 22 HA -0.10 0.01 0.55 -0.75 4.29 4.00 2bniA1 GLU 22 HB2 -0.16 0.13 0.18 -0.04 2.09 2.20 2bniA1 GLU 22 HB3 -0.10 -0.07 0.06 -0.04 1.99 1.84 2bniA1 GLU 22 HG2 -0.66 0.21 0.08 -0.04 2.34 1.93 2bniA1 GLU 22 HG3 -0.39 -0.05 -0.01 -0.04 2.34 1.85 2bniA1 LEU 23 H -0.06 0.58 -0.07 -0.55 8.37 8.27 2bniA1 LEU 23 HA -0.03 0.01 0.43 -0.75 4.35 4.01 2bniA1 LEU 23 HB2 -0.02 0.11 0.16 -0.04 1.64 1.85 2bniA1 LEU 23 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 2bniA1 LEU 23 HG -0.03 0.19 0.07 -0.04 1.64 1.83 2bniA1 LEU 23 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 2bniA1 LEU 23 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.81 2bniA1 ALA 24 H -0.03 0.64 -0.08 -0.55 8.40 8.39 2bniA1 ALA 24 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 2bniA1 ALA 24 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 2bniA1 ARG 25 H -0.03 0.57 -0.12 -0.55 8.46 8.32 2bniA1 ARG 25 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 2bniA1 ARG 25 HB2 -0.02 0.03 0.15 -0.04 1.90 2.02 2bniA1 ARG 25 HB3 -0.03 0.15 0.20 -0.04 1.80 2.08 2bniA1 ARG 25 HG2 -0.01 -0.01 -0.16 -0.04 1.67 1.45 2bniA1 ARG 25 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 2bniA1 ARG 25 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2bniA1 ARG 25 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2bniA1 ILE 26 H -0.02 0.53 -0.11 -0.55 8.25 8.10 2bniA1 ILE 26 HA -0.01 -0.01 0.43 -0.75 4.18 3.83 2bniA1 ILE 26 HB -0.02 0.08 0.21 -0.04 1.89 2.13 2bniA1 ILE 26 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.43 2bniA1 ILE 26 HG13 -0.02 0.07 0.09 -0.04 1.21 1.31 2bniA1 ILE 26 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.73 2bniA1 ILE 26 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2bniA1 LYS 27 H -0.01 0.59 -0.14 -0.55 8.42 8.30 2bniA1 LYS 27 HA -0.01 -0.03 0.37 -0.75 4.32 3.91 2bniA1 LYS 27 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 2bniA1 LYS 27 HB3 -0.01 0.11 0.18 -0.04 1.79 2.04 2bniA1 LYS 27 HG2 -0.00 0.02 -0.21 -0.04 1.46 1.22 2bniA1 LYS 27 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 2bniA1 LYS 27 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 2bniA1 LYS 27 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 2bniA1 LYS 27 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 2bniA1 LYS 27 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2bniA1 LYS 28 H -0.01 0.51 -0.11 -0.55 8.42 8.26 2bniA1 LYS 28 HA -0.00 0.01 0.55 -0.75 4.32 4.12 2bniA1 LYS 28 HB2 -0.01 -0.00 0.14 -0.04 1.87 1.96 2bniA1 LYS 28 HB3 -0.01 0.09 0.17 -0.04 1.79 2.00 2bniA1 LYS 28 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 2bniA1 LYS 28 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 2bniA1 LEU 29 H -0.01 0.48 -0.11 -0.55 8.37 8.19 2bniA1 LEU 29 HA -0.00 -0.02 0.43 -0.75 4.35 4.00 2bniA1 LEU 29 HB2 -0.00 0.07 0.11 -0.04 1.64 1.77 2bniA1 LEU 29 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.57 2bniA1 LEU 29 HG -0.01 0.39 0.11 -0.04 1.64 2.10 2bniA1 LEU 29 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 2bniA1 LEU 29 HD23 -0.00 -0.04 -0.01 -0.04 0.89 0.80 2bniA1 LEU 30 H -0.00 0.53 -0.22 -0.55 8.37 8.13 2bniA1 LEU 30 HA -0.00 0.02 0.26 -0.75 4.35 3.87 2bniA1 LEU 30 HB2 -0.00 0.10 0.11 -0.04 1.64 1.81 2bniA1 LEU 30 HB3 -0.00 -0.09 0.07 -0.04 1.64 1.58 2bniA1 LEU 30 HG -0.00 0.28 0.04 -0.04 1.64 1.92 2bniA1 LEU 30 HD13 -0.00 -0.04 -0.03 -0.04 0.93 0.82 2bniA1 LEU 30 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78