============================================================================= 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 2.261 30.841 40.872 -99.200 -91.000 HIS 18 0.900 -6.190 34.758 45.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bniB1 ARG 1 HA 0.00 0.02 0.21 -0.75 4.34 3.82 2bniB1 ARG 1 HB2 0.00 0.05 0.07 -0.04 1.90 1.98 2bniB1 ARG 1 HB3 0.00 -0.03 0.04 -0.04 1.80 1.78 2bniB1 ARG 1 HG2 0.00 -0.02 -0.12 -0.04 1.67 1.49 2bniB1 ARG 1 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2bniB1 ARG 1 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2bniB1 ARG 1 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2bniB1 MET 2 H 0.00 0.23 0.14 -0.55 8.47 8.29 2bniB1 MET 2 HA 0.00 0.11 0.54 -0.75 4.52 4.41 2bniB1 MET 2 HB2 0.00 0.05 0.16 -0.04 2.15 2.31 2bniB1 MET 2 HB3 0.00 0.01 0.09 -0.04 2.03 2.09 2bniB1 MET 2 HG2 0.00 0.05 0.03 -0.04 2.63 2.67 2bniB1 MET 2 HG3 0.00 -0.02 0.01 -0.04 2.56 2.51 2bniB1 MET 2 HE3 0.00 0.00 -0.06 -0.04 2.10 2.01 2bniB1 LYS 3 H 0.00 0.18 0.03 -0.55 8.42 8.08 2bniB1 LYS 3 HA 0.00 0.07 0.41 -0.75 4.32 4.05 2bniB1 LYS 3 HB2 0.00 0.03 0.10 -0.04 1.87 1.97 2bniB1 LYS 3 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 2bniB1 GLN 4 H 0.00 0.14 -0.44 -0.55 8.47 7.63 2bniB1 GLN 4 HA 0.00 0.05 0.34 -0.75 4.36 4.00 2bniB1 GLN 4 HB2 0.00 -0.00 0.06 -0.04 2.15 2.17 2bniB1 GLN 4 HB3 0.00 0.18 0.08 -0.04 2.02 2.24 2bniB1 GLN 4 HG2 0.00 0.01 -0.15 -0.04 2.40 2.22 2bniB1 GLN 4 HG3 0.00 -0.04 0.05 -0.04 2.39 2.37 2bniB1 GLN 4 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2bniB1 GLN 4 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2bniB1 ILE 5 H 0.00 0.41 -0.19 -0.55 8.25 7.92 2bniB1 ILE 5 HA 0.00 0.02 0.37 -0.75 4.18 3.82 2bniB1 ILE 5 HB 0.00 0.10 0.25 -0.04 1.89 2.20 2bniB1 ILE 5 HG12 0.00 -0.03 0.05 -0.04 1.49 1.46 2bniB1 ILE 5 HG13 0.00 0.00 0.06 -0.04 1.21 1.24 2bniB1 ILE 5 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2bniB1 ILE 5 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2bniB1 GLU 6 H 0.00 0.62 -0.05 -0.55 8.60 8.63 2bniB1 GLU 6 HA 0.00 0.00 0.33 -0.75 4.29 3.87 2bniB1 GLU 6 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 2bniB1 GLU 6 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 2bniB1 GLU 6 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2bniB1 GLU 6 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 2bniB1 ASP 7 H 0.00 0.57 -0.23 -0.55 8.40 8.20 2bniB1 ASP 7 HA 0.01 0.01 0.33 -0.75 4.63 4.22 2bniB1 ASP 7 HB2 0.00 0.10 0.14 -0.04 2.71 2.91 2bniB1 ASP 7 HB3 0.00 -0.05 0.02 -0.04 2.70 2.64 2bniB1 LYS 8 H 0.00 0.55 -0.09 -0.55 8.42 8.33 2bniB1 LYS 8 HA 0.00 0.00 0.50 -0.75 4.32 4.07 2bniB1 LYS 8 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 2bniB1 LYS 8 HB3 0.00 0.09 0.14 -0.04 1.79 1.99 2bniB1 LYS 8 HG2 0.00 0.00 0.00 -0.04 1.46 1.43 2bniB1 LYS 8 HG3 0.00 -0.03 -0.10 -0.04 1.46 1.29 2bniB1 LYS 8 HD2 0.00 -0.07 0.10 -0.04 1.69 1.68 2bniB1 LYS 8 HD3 0.00 0.01 0.08 -0.04 1.68 1.73 2bniB1 LYS 8 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2bniB1 LYS 8 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2bniB1 LEU 9 H 0.01 0.66 -0.06 -0.55 8.37 8.43 2bniB1 LEU 9 HA 0.01 -0.01 0.54 -0.75 4.35 4.14 2bniB1 LEU 9 HB2 0.01 0.15 0.20 -0.04 1.64 1.95 2bniB1 LEU 9 HB3 0.01 -0.05 0.06 -0.04 1.64 1.61 2bniB1 LEU 9 HG 0.00 0.12 0.06 -0.04 1.64 1.79 2bniB1 LEU 9 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 2bniB1 LEU 9 HD23 0.00 -0.02 0.03 -0.04 0.89 0.87 2bniB1 GLU 10 H 0.01 0.54 -0.18 -0.55 8.60 8.42 2bniB1 GLU 10 HA 0.02 -0.00 0.44 -0.75 4.29 3.99 2bniB1 GLU 10 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 2bniB1 GLU 10 HB3 0.01 0.16 0.19 -0.04 1.99 2.32 2bniB1 GLU 10 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 2bniB1 GLU 10 HG3 0.02 -0.03 -0.09 -0.04 2.34 2.20 2bniB1 GLU 11 H 0.01 0.50 -0.07 -0.55 8.60 8.50 2bniB1 GLU 11 HA 0.01 -0.01 0.48 -0.75 4.29 4.02 2bniB1 GLU 11 HB2 0.01 0.05 0.18 -0.04 2.09 2.29 2bniB1 GLU 11 HB3 0.01 0.14 0.22 -0.04 1.99 2.31 2bniB1 GLU 11 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.20 2bniB1 GLU 11 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 2bniB1 ILE 12 H 0.01 0.61 -0.11 -0.55 8.25 8.21 2bniB1 ILE 12 HA 0.01 -0.02 0.39 -0.75 4.18 3.80 2bniB1 ILE 12 HB 0.01 0.09 0.19 -0.04 1.89 2.14 2bniB1 ILE 12 HG12 0.01 -0.05 0.04 -0.04 1.49 1.44 2bniB1 ILE 12 HG13 0.01 0.12 0.09 -0.04 1.21 1.39 2bniB1 ILE 12 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2bniB1 ILE 12 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 2bniB1 LEU 13 H 0.02 0.76 -0.02 -0.55 8.37 8.58 2bniB1 LEU 13 HA 0.00 -0.02 0.54 -0.75 4.35 4.12 2bniB1 LEU 13 HB2 0.05 0.19 0.25 -0.04 1.64 2.08 2bniB1 LEU 13 HB3 0.11 -0.05 -0.11 -0.04 1.64 1.55 2bniB1 LEU 13 HG 0.02 0.08 0.10 -0.04 1.64 1.80 2bniB1 LEU 13 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 2bniB1 LEU 13 HD23 0.03 -0.02 0.05 -0.04 0.89 0.90 2bniB1 SER 14 H 0.06 0.63 -0.10 -0.55 8.46 8.50 2bniB1 SER 14 HA 0.12 -0.00 0.52 -0.75 4.49 4.38 2bniB1 SER 14 HB2 0.04 0.19 0.21 -0.04 3.95 4.35 2bniB1 SER 14 HB3 0.03 0.03 0.11 -0.04 3.93 4.07 2bniB1 LYS 15 H 0.04 0.65 -0.02 -0.55 8.42 8.53 2bniB1 LYS 15 HA 0.09 -0.02 0.39 -0.75 4.32 4.03 2bniB1 LYS 15 HB2 0.03 0.13 0.22 -0.04 1.87 2.22 2bniB1 LYS 15 HB3 0.05 -0.05 0.05 -0.04 1.79 1.79 2bniB1 GLY 16 H 0.02 0.72 -0.07 -0.55 8.43 8.55 2bniB1 GLY 16 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.84 2bniB1 GLY 16 HA3 -0.06 0.07 0.35 -0.51 4.01 3.86 2bniB1 HIS 17 H 0.07 0.65 -0.07 -0.55 8.41 8.51 2bniB1 HIS 17 HA 0.02 -0.02 0.48 -0.75 4.63 4.35 2bniB1 HIS 17 HB2 0.03 0.14 0.25 -0.04 3.26 3.65 2bniB1 HIS 17 HB3 0.03 -0.06 0.07 -0.04 3.20 3.20 2bniB1 HIS 17 HD2 0.01 0.03 -0.05 -0.04 6.97 6.92 2bniB1 HIS 17 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 2bniB1 HIS 18 H 0.20 0.54 -0.16 -0.55 8.41 8.44 2bniB1 HIS 18 HA 0.04 -0.02 0.35 -0.75 4.63 4.25 2bniB1 HIS 18 HB2 0.03 -0.00 0.11 -0.04 3.26 3.36 2bniB1 HIS 18 HB3 0.03 0.16 0.23 -0.04 3.20 3.57 2bniB1 HIS 18 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 2bniB1 HIS 18 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 2bniB1 ILE 19 H 0.05 0.75 0.02 -0.55 8.25 8.52 2bniB1 ILE 19 HA -0.16 -0.03 0.49 -0.75 4.18 3.73 2bniB1 ILE 19 HB -0.02 0.12 0.21 -0.04 1.89 2.16 2bniB1 ILE 19 HG12 -0.02 -0.06 0.06 -0.04 1.49 1.43 2bniB1 ILE 19 HG13 0.04 0.08 0.08 -0.04 1.21 1.37 2bniB1 ILE 19 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2bniB1 ILE 19 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2bniB1 CYS 20 H -0.02 0.66 -0.06 -0.55 8.50 8.54 2bniB1 CYS 20 HA -0.03 -0.01 0.49 -0.75 4.58 4.28 2bniB1 CYS 20 HB2 0.03 0.15 0.18 -0.04 2.97 3.29 2bniB1 CYS 20 HB3 0.01 -0.06 0.03 -0.04 2.97 2.90 2bniB1 ASN 21 H -0.01 0.60 -0.12 -0.55 8.53 8.46 2bniB1 ASN 21 HA -0.00 -0.01 0.49 -0.75 4.76 4.49 2bniB1 ASN 21 HB2 -0.01 0.15 0.21 -0.04 2.88 3.18 2bniB1 ASN 21 HB3 0.01 -0.07 0.06 -0.04 2.79 2.75 2bniB1 ASN 21 HD21 0.05 -0.05 -0.03 -0.04 7.03 6.96 2bniB1 ASN 21 HD22 0.08 -0.03 -0.01 -0.04 7.74 7.73 2bniB1 GLU 22 H -0.17 0.60 -0.09 -0.55 8.60 8.39 2bniB1 GLU 22 HA -0.08 -0.00 0.47 -0.75 4.29 3.92 2bniB1 GLU 22 HB2 -0.17 0.13 0.22 -0.04 2.09 2.23 2bniB1 GLU 22 HB3 -0.10 -0.06 0.06 -0.04 1.99 1.84 2bniB1 GLU 22 HG2 -0.57 0.17 0.08 -0.04 2.34 1.98 2bniB1 GLU 22 HG3 -0.39 -0.04 0.01 -0.04 2.34 1.88 2bniB1 LEU 23 H -0.06 0.66 -0.01 -0.55 8.37 8.41 2bniB1 LEU 23 HA -0.03 -0.01 0.51 -0.75 4.35 4.07 2bniB1 LEU 23 HB2 -0.03 0.13 0.19 -0.04 1.64 1.89 2bniB1 LEU 23 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.57 2bniB1 LEU 23 HG -0.04 0.11 0.09 -0.04 1.64 1.75 2bniB1 LEU 23 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2bniB1 LEU 23 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2bniB1 ALA 24 H -0.02 0.57 -0.15 -0.55 8.40 8.26 2bniB1 ALA 24 HA -0.01 -0.00 0.45 -0.75 4.34 4.02 2bniB1 ALA 24 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 2bniB1 ARG 25 H -0.02 0.55 -0.12 -0.55 8.46 8.31 2bniB1 ARG 25 HA -0.01 -0.00 0.51 -0.75 4.34 4.09 2bniB1 ARG 25 HB2 -0.01 0.06 0.16 -0.04 1.90 2.06 2bniB1 ARG 25 HB3 -0.02 0.14 0.20 -0.04 1.80 2.08 2bniB1 ARG 25 HG2 -0.01 -0.02 -0.14 -0.04 1.67 1.47 2bniB1 ARG 25 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.64 2bniB1 ILE 26 H -0.02 0.66 -0.01 -0.55 8.25 8.32 2bniB1 ILE 26 HA -0.01 -0.02 0.54 -0.75 4.18 3.94 2bniB1 ILE 26 HB -0.02 0.11 0.23 -0.04 1.89 2.17 2bniB1 ILE 26 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.45 2bniB1 ILE 26 HG13 -0.02 0.06 0.10 -0.04 1.21 1.31 2bniB1 ILE 26 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2bniB1 ILE 26 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 2bniB1 LYS 27 H -0.01 0.59 -0.17 -0.55 8.42 8.28 2bniB1 LYS 27 HA -0.01 -0.01 0.28 -0.75 4.32 3.83 2bniB1 LYS 27 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 2bniB1 LYS 27 HB3 -0.01 0.12 0.19 -0.04 1.79 2.05 2bniB1 LYS 27 HG2 -0.00 0.00 -0.18 -0.04 1.46 1.24 2bniB1 LYS 27 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 2bniB1 LYS 27 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2bniB1 LYS 27 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2bniB1 LYS 27 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2bniB1 LYS 27 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2bniB1 LYS 28 H -0.01 0.55 -0.18 -0.55 8.42 8.23 2bniB1 LYS 28 HA -0.00 0.00 0.44 -0.75 4.32 4.01 2bniB1 LYS 28 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.92 2bniB1 LYS 28 HB3 -0.00 0.16 0.22 -0.04 1.79 2.13 2bniB1 LYS 28 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 2bniB1 LYS 28 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.28 2bniB1 LYS 28 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2bniB1 LYS 28 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 2bniB1 LYS 28 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2bniB1 LYS 28 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2bniB1 LEU 29 H -0.00 0.59 -0.00 -0.55 8.37 8.40 2bniB1 LEU 29 HA -0.00 -0.02 0.44 -0.75 4.35 4.01 2bniB1 LEU 29 HB2 -0.00 0.09 0.17 -0.04 1.64 1.85 2bniB1 LEU 29 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.61 2bniB1 LEU 29 HG -0.00 0.23 0.09 -0.04 1.64 1.91 2bniB1 LEU 29 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.84 2bniB1 LEU 29 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 2bniB1 LEU 30 H -0.00 0.57 -0.18 -0.55 8.37 8.21 2bniB1 LEU 30 HA -0.00 0.06 0.26 -0.75 4.35 3.91 2bniB1 LEU 30 HB2 -0.00 0.11 0.10 -0.04 1.64 1.81 2bniB1 LEU 30 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.58 2bniB1 LEU 30 HG -0.00 0.12 0.07 -0.04 1.64 1.79 2bniB1 LEU 30 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2bniB1 LEU 30 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2bniB1 GLY 31 H -0.00 0.38 -0.40 -0.55 8.43 7.87 2bniB1 GLY 31 HA2 -0.00 0.05 0.65 -0.51 4.01 4.20 2bniB1 GLY 31 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 2bniB1 GLU 32 H -0.00 0.44 -0.21 -0.55 8.60 8.28 2bniB1 GLU 32 HA -0.00 0.03 0.56 -0.75 4.29 4.12 2bniB1 GLU 32 HB2 -0.00 0.16 0.19 -0.04 2.09 2.39 2bniB1 GLU 32 HB3 -0.00 -0.10 -0.01 -0.04 1.99 1.83 2bniB1 GLU 32 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 2bniB1 GLU 32 HG3 -0.00 0.23 0.01 -0.04 2.34 2.54 2bniB1 ARG 33 H -0.00 0.47 -0.06 -0.55 8.46 8.32 2bniB1 ARG 33 HA -0.00 0.13 0.31 -0.75 4.34 4.02 2bniB1 ARG 33 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.88 2bniB1 ARG 33 HB3 -0.00 0.15 -0.16 -0.04 1.80 1.76 2bniB1 ARG 33 HG2 -0.00 -0.02 -0.12 -0.04 1.67 1.49 2bniB1 ARG 33 HG3 -0.00 -0.00 0.00 -0.04 1.67 1.63 2bniB1 ARG 33 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.12 2bniB1 ARG 33 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14