============================================================================= 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. TYR 17 0.840 15.124 -12.234 3.070 -99.200 -91.000 HIS 18 0.900 9.602 -9.468 2.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ccfB1 MET 2 H 0.00 0.20 0.13 -0.55 8.47 8.26 2ccfB1 MET 2 HA 0.00 0.10 0.50 -0.75 4.52 4.37 2ccfB1 LYS 3 H 0.00 0.20 -0.10 -0.55 8.42 7.97 2ccfB1 LYS 3 HA 0.00 0.12 0.59 -0.75 4.32 4.27 2ccfB1 LYS 3 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 2ccfB1 LYS 3 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 2ccfB1 GLN 4 H 0.00 0.21 -0.32 -0.55 8.47 7.82 2ccfB1 GLN 4 HA 0.00 0.06 0.38 -0.75 4.36 4.05 2ccfB1 GLN 4 HB2 0.00 0.15 0.12 -0.04 2.15 2.39 2ccfB1 GLN 4 HB3 0.00 -0.01 -0.14 -0.04 2.02 1.83 2ccfB1 GLN 4 HG2 0.00 -0.02 0.03 -0.04 2.40 2.37 2ccfB1 GLN 4 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 2ccfB1 GLN 4 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 2ccfB1 GLN 4 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2ccfB1 ILE 5 H 0.00 0.48 -0.13 -0.55 8.25 8.05 2ccfB1 ILE 5 HA 0.00 0.04 0.57 -0.75 4.18 4.04 2ccfB1 ILE 5 HB 0.00 0.10 0.19 -0.04 1.89 2.14 2ccfB1 ILE 5 HG12 0.00 -0.02 0.05 -0.04 1.49 1.48 2ccfB1 ILE 5 HG13 0.00 0.15 0.10 -0.04 1.21 1.42 2ccfB1 ILE 5 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2ccfB1 ILE 5 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.81 2ccfB1 GLU 6 H 0.00 0.43 -0.17 -0.55 8.60 8.31 2ccfB1 GLU 6 HA 0.00 0.01 0.38 -0.75 4.29 3.92 2ccfB1 GLU 6 HB2 -0.00 0.04 0.16 -0.04 2.09 2.24 2ccfB1 GLU 6 HB3 0.00 0.09 0.23 -0.04 1.99 2.26 2ccfB1 GLU 6 HG2 -0.00 0.01 -0.24 -0.04 2.34 2.07 2ccfB1 GLU 6 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.33 2ccfB1 ASP 7 H 0.00 0.70 -0.14 -0.55 8.40 8.41 2ccfB1 ASP 7 HA 0.00 0.01 0.46 -0.75 4.63 4.35 2ccfB1 ASP 7 HB2 0.00 0.14 0.22 -0.04 2.71 3.04 2ccfB1 ASP 7 HB3 0.00 -0.05 0.00 -0.04 2.70 2.61 2ccfB1 LYS 8 H 0.00 0.52 -0.25 -0.55 8.42 8.15 2ccfB1 LYS 8 HA 0.01 0.02 0.46 -0.75 4.32 4.05 2ccfB1 LYS 8 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 2ccfB1 LYS 8 HB3 0.01 0.09 0.14 -0.04 1.79 1.98 2ccfB1 LYS 8 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 2ccfB1 LYS 8 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 2ccfB1 LYS 8 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 2ccfB1 LYS 8 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2ccfB1 LYS 8 HE2 0.01 -0.03 0.02 -0.04 2.99 2.96 2ccfB1 LYS 8 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 2ccfB1 LEU 9 H 0.01 0.63 -0.10 -0.55 8.37 8.36 2ccfB1 LEU 9 HA 0.01 -0.00 0.69 -0.75 4.35 4.29 2ccfB1 LEU 9 HB2 0.00 0.14 0.15 -0.04 1.64 1.88 2ccfB1 LEU 9 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 2ccfB1 LEU 9 HG 0.00 0.08 0.08 -0.04 1.64 1.76 2ccfB1 LEU 9 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2ccfB1 LEU 9 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2ccfB1 GLU 10 H 0.00 0.57 -0.16 -0.55 8.60 8.47 2ccfB1 GLU 10 HA -0.00 -0.00 0.51 -0.75 4.29 4.05 2ccfB1 GLU 10 HB2 -0.00 0.07 0.18 -0.04 2.09 2.29 2ccfB1 GLU 10 HB3 0.00 0.16 0.16 -0.04 1.99 2.27 2ccfB1 GLU 10 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.33 2ccfB1 GLU 10 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2ccfB1 GLU 11 H 0.01 0.39 -0.29 -0.55 8.60 8.17 2ccfB1 GLU 11 HA 0.03 0.01 0.27 -0.75 4.29 3.85 2ccfB1 GLU 11 HB2 0.02 0.06 0.15 -0.04 2.09 2.27 2ccfB1 GLU 11 HB3 0.02 0.19 0.24 -0.04 1.99 2.39 2ccfB1 GLU 11 HG2 0.03 -0.03 -0.22 -0.04 2.34 2.08 2ccfB1 GLU 11 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 2ccfB1 ILE 12 H 0.02 0.58 -0.09 -0.55 8.25 8.20 2ccfB1 ILE 12 HA 0.03 -0.01 0.45 -0.75 4.18 3.90 2ccfB1 ILE 12 HB 0.02 0.09 0.26 -0.04 1.89 2.21 2ccfB1 ILE 12 HG12 0.02 -0.05 0.06 -0.04 1.49 1.48 2ccfB1 ILE 12 HG13 0.02 0.03 0.08 -0.04 1.21 1.29 2ccfB1 ILE 12 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2ccfB1 ILE 12 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2ccfB1 LEU 13 H 0.02 0.66 -0.14 -0.55 8.37 8.36 2ccfB1 LEU 13 HA 0.03 -0.04 0.44 -0.75 4.35 4.03 2ccfB1 LEU 13 HB2 -0.00 0.15 0.18 -0.04 1.64 1.93 2ccfB1 LEU 13 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.53 2ccfB1 LEU 13 HG 0.01 0.02 0.07 -0.04 1.64 1.70 2ccfB1 LEU 13 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2ccfB1 LEU 13 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 2ccfB1 SER 14 H 0.03 0.55 -0.21 -0.55 8.46 8.29 2ccfB1 SER 14 HA 0.04 -0.01 0.59 -0.75 4.49 4.36 2ccfB1 SER 14 HB2 0.08 -0.06 0.10 -0.04 3.95 4.02 2ccfB1 SER 14 HB3 0.03 0.05 0.15 -0.04 3.93 4.12 2ccfB1 LYS 15 H 0.08 0.54 -0.16 -0.55 8.42 8.32 2ccfB1 LYS 15 HA 0.20 0.03 0.37 -0.75 4.32 4.16 2ccfB1 LYS 15 HB2 0.06 0.16 0.22 -0.04 1.87 2.27 2ccfB1 LYS 15 HB3 0.06 -0.06 0.02 -0.04 1.79 1.76 2ccfB1 LYS 15 HG2 0.06 -0.05 0.04 -0.04 1.46 1.48 2ccfB1 LYS 15 HG3 0.08 0.08 0.06 -0.04 1.46 1.64 2ccfB1 LYS 15 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.61 2ccfB1 LYS 15 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 2ccfB1 LYS 15 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 2ccfB1 LYS 15 HE3 0.03 0.01 -0.03 -0.04 2.99 2.97 2ccfB1 LEU 16 H 0.07 0.56 -0.11 -0.55 8.37 8.34 2ccfB1 LEU 16 HA 0.05 0.00 0.45 -0.75 4.35 4.10 2ccfB1 LEU 16 HB2 0.05 0.13 0.19 -0.04 1.64 1.97 2ccfB1 LEU 16 HB3 0.05 -0.06 0.02 -0.04 1.64 1.60 2ccfB1 LEU 16 HG 0.04 0.07 0.07 -0.04 1.64 1.77 2ccfB1 LEU 16 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 2ccfB1 LEU 16 HD23 0.02 -0.02 0.02 -0.04 0.89 0.88 2ccfB1 TYR 17 H 0.15 0.60 -0.11 -0.55 8.29 8.38 2ccfB1 TYR 17 HA -0.04 -0.02 0.46 -0.75 4.56 4.21 2ccfB1 TYR 17 HB2 -0.09 0.07 0.16 -0.04 3.06 3.16 2ccfB1 TYR 17 HB3 -0.23 0.20 0.17 -0.04 2.98 3.09 2ccfB1 TYR 17 HD2 -0.23 0.01 0.02 -0.04 7.15 6.91 2ccfB1 TYR 17 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.72 2ccfB1 HIS 18 H 0.04 0.42 -0.26 -0.55 8.41 8.06 2ccfB1 HIS 18 HA -0.24 0.01 0.31 -0.75 4.63 3.96 2ccfB1 HIS 18 HB2 -0.01 0.15 0.24 -0.04 3.26 3.60 2ccfB1 HIS 18 HB3 -0.04 -0.05 0.09 -0.04 3.20 3.16 2ccfB1 HIS 18 HD2 0.05 -0.00 -0.07 -0.04 6.97 6.91 2ccfB1 HIS 18 HE1 0.04 -0.02 0.00 -0.04 7.75 7.74 2ccfB1 ILE 19 H 0.05 0.48 -0.18 -0.55 8.25 8.05 2ccfB1 ILE 19 HA 0.00 -0.03 0.25 -0.75 4.18 3.65 2ccfB1 ILE 19 HB 0.02 0.11 0.26 -0.04 1.89 2.24 2ccfB1 ILE 19 HG12 0.01 -0.06 0.03 -0.04 1.49 1.44 2ccfB1 ILE 19 HG13 0.04 0.08 0.10 -0.04 1.21 1.39 2ccfB1 ILE 19 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.78 2ccfB1 ILE 19 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.82 2ccfB1 SER 20 H -0.02 0.80 0.00 -0.55 8.46 8.69 2ccfB1 SER 20 HA -0.02 -0.01 0.46 -0.75 4.49 4.17 2ccfB1 SER 20 HB2 -0.04 0.15 0.20 -0.04 3.95 4.23 2ccfB1 SER 20 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 2ccfB1 ASN 21 H -0.21 0.62 -0.16 -0.55 8.53 8.23 2ccfB1 ASN 21 HA -0.12 -0.00 0.43 -0.75 4.76 4.31 2ccfB1 ASN 21 HB2 -0.24 0.13 0.17 -0.04 2.88 2.90 2ccfB1 ASN 21 HB3 -0.15 -0.07 0.03 -0.04 2.79 2.56 2ccfB1 ASN 21 HD21 -1.63 -0.06 -0.04 -0.04 7.03 5.26 2ccfB1 ASN 21 HD22 -0.71 -0.03 -0.05 -0.04 7.74 6.91 2ccfB1 GLU 22 H -0.05 0.50 -0.12 -0.55 8.60 8.39 2ccfB1 GLU 22 HA -0.03 0.03 0.43 -0.75 4.29 3.97 2ccfB1 GLU 22 HB2 -0.02 0.13 0.14 -0.04 2.09 2.30 2ccfB1 GLU 22 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 2ccfB1 GLU 22 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 2ccfB1 GLU 22 HG3 -0.01 0.37 0.06 -0.04 2.34 2.72 2ccfB1 LEU 23 H -0.03 0.74 -0.03 -0.55 8.37 8.51 2ccfB1 LEU 23 HA -0.01 0.01 0.50 -0.75 4.35 4.09 2ccfB1 LEU 23 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 2ccfB1 LEU 23 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.61 2ccfB1 LEU 23 HG -0.01 0.09 0.07 -0.04 1.64 1.75 2ccfB1 LEU 23 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2ccfB1 LEU 23 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 2ccfB1 ALA 24 H -0.03 0.52 -0.22 -0.55 8.40 8.12 2ccfB1 ALA 24 HA -0.01 0.00 0.43 -0.75 4.34 4.01 2ccfB1 ALA 24 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 2ccfB1 ARG 25 H -0.02 0.48 -0.18 -0.55 8.46 8.18 2ccfB1 ARG 25 HA -0.01 0.00 0.24 -0.75 4.34 3.81 2ccfB1 ARG 25 HB2 -0.02 0.03 0.17 -0.04 1.90 2.04 2ccfB1 ARG 25 HB3 -0.02 0.21 0.29 -0.04 1.80 2.24 2ccfB1 ARG 25 HG2 -0.01 -0.02 -0.14 -0.04 1.67 1.46 2ccfB1 ARG 25 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 2ccfB1 ARG 25 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2ccfB1 ARG 25 HD3 -0.01 0.02 0.04 -0.04 3.22 3.22 2ccfB1 ILE 26 H -0.01 0.43 -0.26 -0.55 8.25 7.86 2ccfB1 ILE 26 HA -0.01 -0.02 0.14 -0.75 4.18 3.54 2ccfB1 ILE 26 HB -0.01 0.07 0.16 -0.04 1.89 2.07 2ccfB1 ILE 26 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 2ccfB1 ILE 26 HG13 -0.01 0.10 0.09 -0.04 1.21 1.34 2ccfB1 ILE 26 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.72 2ccfB1 ILE 26 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2ccfB1 LYS 27 H -0.01 0.72 -0.02 -0.55 8.42 8.56 2ccfB1 LYS 27 HA -0.00 -0.02 0.62 -0.75 4.32 4.16 2ccfB1 LYS 27 HB2 -0.00 0.02 0.13 -0.04 1.87 1.98 2ccfB1 LYS 27 HB3 -0.01 0.14 0.14 -0.04 1.79 2.03 2ccfB1 LYS 27 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2ccfB1 LYS 27 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.44 2ccfB1 LYS 27 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2ccfB1 LYS 27 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2ccfB1 LYS 27 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2ccfB1 LYS 27 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2ccfB1 LYS 28 H -0.01 0.49 -0.32 -0.55 8.42 8.02 2ccfB1 LYS 28 HA -0.00 -0.01 0.35 -0.75 4.32 3.90 2ccfB1 LYS 28 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 2ccfB1 LYS 28 HB3 -0.01 0.13 0.22 -0.04 1.79 2.09 2ccfB1 LYS 28 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2ccfB1 LYS 28 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.31 2ccfB1 LYS 28 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 2ccfB1 LYS 28 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2ccfB1 LYS 28 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.92 2ccfB1 LYS 28 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2ccfB1 LEU 29 H -0.01 0.59 0.00 -0.55 8.37 8.41 2ccfB1 LEU 29 HA -0.00 -0.03 0.24 -0.75 4.35 3.81 2ccfB1 LEU 29 HB2 -0.00 0.10 0.16 -0.04 1.64 1.85 2ccfB1 LEU 29 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 2ccfB1 LEU 29 HG -0.01 0.06 0.04 -0.04 1.64 1.70 2ccfB1 LEU 29 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2ccfB1 LEU 29 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2ccfB1 LEU 30 H -0.00 0.46 -0.32 -0.55 8.37 7.96 2ccfB1 LEU 30 HA -0.00 -0.02 0.31 -0.75 4.35 3.88 2ccfB1 LEU 30 HB2 -0.00 0.09 0.20 -0.04 1.64 1.88 2ccfB1 LEU 30 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.62 2ccfB1 LEU 30 HG -0.00 0.14 0.09 -0.04 1.64 1.82 2ccfB1 LEU 30 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 2ccfB1 LEU 30 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 2ccfB1 GLY 31 H -0.00 0.31 -0.36 -0.55 8.43 7.83 2ccfB1 GLY 31 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.65 2ccfB1 GLY 31 HA3 -0.00 -0.02 0.29 -0.51 4.01 3.77 2ccfB1 GLU 32 H -0.00 0.29 -0.32 -0.55 8.60 8.02 2ccfB1 GLU 32 HA -0.00 0.07 0.58 -0.75 4.29 4.18 2ccfB1 GLU 32 HB2 -0.00 0.25 0.13 -0.04 2.09 2.42 2ccfB1 GLU 32 HB3 -0.00 -0.10 0.07 -0.04 1.99 1.93 2ccfB1 GLU 32 HG2 -0.00 -0.07 -0.01 -0.04 2.34 2.21 2ccfB1 GLU 32 HG3 -0.00 0.21 -0.01 -0.04 2.34 2.50