============================================================================= 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. TYR 7 0.840 -8.234 1.071 -0.653 -99.200 -91.000 HIS 18 0.900 -2.402 -2.347 -10.208 -99.200 -91.000 TYR 20 0.840 -2.747 0.316 0.578 -99.200 -91.000 HIS 22 0.900 5.493 -1.748 -5.456 -99.200 -91.000 TYR 27 0.840 4.410 -1.924 7.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1dA9 ALA 1 HA 0.03 -0.07 0.19 -0.75 4.34 3.73 1v1dA9 ALA 1 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 1v1dA9 PRO 2 HA 0.04 0.08 0.39 -0.51 4.44 4.44 1v1dA9 PRO 2 HB2 0.18 -0.17 0.12 -0.04 2.28 2.37 1v1dA9 PRO 2 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1v1dA9 PRO 2 HG2 0.26 0.04 -0.12 -0.04 2.03 2.17 1v1dA9 PRO 2 HG3 0.07 0.03 0.02 -0.04 2.03 2.12 1v1dA9 PRO 2 HD2 0.07 0.10 0.09 -0.04 3.68 3.91 1v1dA9 PRO 2 HD3 0.03 0.11 0.11 -0.04 3.65 3.86 1v1dA9 LEU 3 H 0.18 0.05 0.10 -0.55 8.37 8.16 1v1dA9 LEU 3 HA 0.10 0.15 0.45 -0.75 4.35 4.29 1v1dA9 LEU 3 HB2 0.25 -0.07 0.17 -0.04 1.64 1.94 1v1dA9 LEU 3 HB3 0.13 -0.01 -0.04 -0.04 1.64 1.67 1v1dA9 LEU 3 HG 0.08 0.04 0.00 -0.04 1.64 1.72 1v1dA9 LEU 3 HD13 0.09 -0.00 0.02 -0.04 0.93 0.99 1v1dA9 LEU 3 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.91 1v1dA9 GLU 4 H 0.33 -0.01 0.02 -0.55 8.60 8.40 1v1dA9 GLU 4 HA -0.47 -0.03 0.32 -0.75 4.29 3.36 1v1dA9 GLU 4 HB2 -0.09 0.03 0.11 -0.04 2.09 2.10 1v1dA9 GLU 4 HB3 0.02 -0.07 -0.06 -0.04 1.99 1.84 1v1dA9 GLU 4 HG2 0.12 -0.02 -1.02 -0.04 2.34 1.39 1v1dA9 GLU 4 HG3 0.04 0.17 0.03 -0.04 2.34 2.53 1v1dA9 PRO 5 HA 0.04 0.16 0.29 -0.51 4.44 4.42 1v1dA9 PRO 5 HB2 0.37 -0.10 -0.01 -0.04 2.28 2.50 1v1dA9 PRO 5 HB3 0.14 0.02 0.07 -0.04 2.02 2.21 1v1dA9 PRO 5 HG2 0.24 -0.02 -0.00 -0.04 2.03 2.21 1v1dA9 PRO 5 HG3 0.14 0.07 -0.07 -0.04 2.03 2.13 1v1dA9 PRO 5 HD2 0.01 0.09 0.06 -0.04 3.68 3.80 1v1dA9 PRO 5 HD3 0.06 -0.03 -0.04 -0.04 3.65 3.60 1v1dA9 GLU 6 H -0.11 0.09 0.02 -0.55 8.60 8.06 1v1dA9 GLU 6 HA -0.05 0.17 0.65 -0.75 4.29 4.30 1v1dA9 GLU 6 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 1v1dA9 GLU 6 HB3 -0.04 -0.02 0.20 -0.04 1.99 2.09 1v1dA9 GLU 6 HG2 -0.02 0.26 -0.57 -0.04 2.34 1.96 1v1dA9 GLU 6 HG3 -0.02 -0.04 -0.06 -0.04 2.34 2.17 1v1dA9 TYR 7 H -1.00 0.02 -0.08 -0.55 8.29 6.68 1v1dA9 TYR 7 HA -1.80 -0.01 0.33 -0.75 4.56 2.32 1v1dA9 TYR 7 HB2 -0.31 -0.05 -0.17 -0.04 3.06 2.49 1v1dA9 TYR 7 HB3 -0.24 0.21 -0.08 -0.04 2.98 2.83 1v1dA9 TYR 7 HD2 0.03 -0.04 -0.15 -0.04 7.15 6.95 1v1dA9 TYR 7 HE2 0.05 -0.00 -0.24 -0.04 6.85 6.61 1v1dA9 PRO 8 HA -0.24 0.08 0.60 -0.51 4.44 4.38 1v1dA9 PRO 8 HB2 -0.25 -0.08 0.04 -0.04 2.28 1.94 1v1dA9 PRO 8 HB3 -0.17 0.04 0.03 -0.04 2.02 1.88 1v1dA9 PRO 8 HG2 -0.32 -0.04 -0.28 -0.04 2.03 1.35 1v1dA9 PRO 8 HG3 -0.11 0.07 -0.03 -0.04 2.03 1.92 1v1dA9 PRO 8 HD2 -2.24 0.17 0.13 -0.04 3.68 1.71 1v1dA9 PRO 8 HD3 -0.75 0.03 0.19 -0.04 3.65 3.08 1v1dA9 GLY 9 H -0.12 0.21 0.13 -0.55 8.43 8.11 1v1dA9 GLY 9 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.75 1v1dA9 GLY 9 HA3 -0.02 0.06 0.36 -0.51 4.01 3.90 1v1dA9 ASP 10 H 0.04 0.11 0.10 -0.55 8.40 8.11 1v1dA9 ASP 10 HA 0.11 0.10 0.32 -0.75 4.63 4.41 1v1dA9 ASP 10 HB2 0.04 -0.04 0.07 -0.04 2.71 2.74 1v1dA9 ASP 10 HB3 0.04 0.04 0.05 -0.04 2.70 2.79 1v1dA9 ASN 11 H 0.08 -0.11 -0.63 -0.55 8.53 7.32 1v1dA9 ASN 11 HA 0.29 0.13 0.36 -0.75 4.76 4.78 1v1dA9 ASN 11 HB2 0.10 0.21 -0.14 -0.04 2.88 3.02 1v1dA9 ASN 11 HB3 0.06 -0.10 0.03 -0.04 2.79 2.74 1v1dA9 ASN 11 HD21 0.08 0.08 0.07 -0.04 7.03 7.22 1v1dA9 ASN 11 HD22 0.08 -0.05 0.01 -0.04 7.74 7.74 1v1dA9 ALA 12 H -0.11 0.53 0.12 -0.55 8.40 8.40 1v1dA9 ALA 12 HA -0.03 0.02 0.46 -0.75 4.34 4.04 1v1dA9 ALA 12 HB3 -0.13 -0.00 0.05 -0.04 1.41 1.29 1v1dA9 THR 13 H -0.02 0.06 0.18 -0.55 8.28 7.94 1v1dA9 THR 13 HA 0.00 0.22 0.43 -0.75 4.39 4.28 1v1dA9 THR 13 HB -0.01 0.10 0.18 -0.04 4.32 4.54 1v1dA9 THR 13 HG23 -0.02 -0.06 0.11 -0.04 1.22 1.20 1v1dA9 PRO 14 HA 0.07 0.12 0.34 -0.51 4.44 4.45 1v1dA9 PRO 14 HB2 -0.11 0.01 0.02 -0.04 2.28 2.16 1v1dA9 PRO 14 HB3 -0.04 0.08 0.10 -0.04 2.02 2.11 1v1dA9 PRO 14 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 1v1dA9 PRO 14 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 1v1dA9 PRO 14 HD2 -0.01 0.07 0.23 -0.04 3.68 3.92 1v1dA9 PRO 14 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 1v1dA9 GLU 15 H -0.05 0.04 -0.60 -0.55 8.60 7.44 1v1dA9 GLU 15 HA -0.11 0.11 0.41 -0.75 4.29 3.95 1v1dA9 GLU 15 HB2 -0.04 -0.07 0.09 -0.04 2.09 2.03 1v1dA9 GLU 15 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.95 1v1dA9 GLU 15 HG2 -0.05 0.05 0.02 -0.04 2.34 2.31 1v1dA9 GLU 15 HG3 -0.09 -0.01 0.00 -0.04 2.34 2.20 1v1dA9 GLN 16 H -0.02 0.17 -0.01 -0.55 8.47 8.07 1v1dA9 GLN 16 HA 0.00 0.05 0.42 -0.75 4.36 4.08 1v1dA9 GLN 16 HB2 -0.04 -0.02 0.14 -0.04 2.15 2.19 1v1dA9 GLN 16 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.90 1v1dA9 GLN 16 HG2 -0.04 0.01 0.06 -0.04 2.40 2.39 1v1dA9 GLN 16 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.38 1v1dA9 GLN 16 HE21 -0.02 0.01 0.03 -0.04 6.97 6.94 1v1dA9 GLN 16 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1v1dA9 MET 17 H 0.02 0.47 -0.38 -0.55 8.47 8.04 1v1dA9 MET 17 HA 0.04 0.01 0.39 -0.75 4.52 4.21 1v1dA9 MET 17 HB2 0.11 -0.00 -0.03 -0.04 2.15 2.19 1v1dA9 MET 17 HB3 0.19 0.01 -0.07 -0.04 2.03 2.12 1v1dA9 MET 17 HG2 0.09 -0.04 0.03 -0.04 2.63 2.67 1v1dA9 MET 17 HG3 0.01 0.13 -0.10 -0.04 2.56 2.56 1v1dA9 MET 17 HE3 0.24 -0.01 -0.02 -0.04 2.10 2.27 1v1dA9 HIS 18 H 0.22 0.51 -0.27 -0.55 8.41 8.31 1v1dA9 HIS 18 HA 0.04 0.03 0.42 -0.75 4.63 4.37 1v1dA9 HIS 18 HB2 0.01 0.16 0.26 -0.04 3.26 3.66 1v1dA9 HIS 18 HB3 0.01 -0.05 -0.01 -0.04 3.20 3.11 1v1dA9 HIS 18 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 1v1dA9 HIS 18 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1v1dA9 GLN 19 H 0.12 0.47 -0.10 -0.55 8.47 8.41 1v1dA9 GLN 19 HA 0.05 0.04 0.40 -0.75 4.36 4.10 1v1dA9 GLN 19 HB2 0.06 0.08 0.24 -0.04 2.15 2.49 1v1dA9 GLN 19 HB3 0.06 -0.02 0.01 -0.04 2.02 2.04 1v1dA9 GLN 19 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 1v1dA9 GLN 19 HG3 0.01 -0.04 0.01 -0.04 2.39 2.34 1v1dA9 GLN 19 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1v1dA9 GLN 19 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1v1dA9 TYR 20 H 0.17 0.58 -0.02 -0.55 8.29 8.47 1v1dA9 TYR 20 HA 0.04 0.01 0.45 -0.75 4.56 4.30 1v1dA9 TYR 20 HB2 -0.03 -0.02 0.08 -0.04 3.06 3.04 1v1dA9 TYR 20 HB3 -0.04 0.15 0.20 -0.04 2.98 3.25 1v1dA9 TYR 20 HD2 0.05 0.05 0.04 -0.04 7.15 7.24 1v1dA9 TYR 20 HE2 0.15 0.09 -0.10 -0.04 6.85 6.95 1v1dA9 ALA 21 H 0.05 0.60 -0.01 -0.55 8.40 8.49 1v1dA9 ALA 21 HA -0.50 -0.05 0.34 -0.75 4.34 3.38 1v1dA9 ALA 21 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1v1dA9 HIS 22 H 0.04 0.37 -0.77 -0.55 8.41 7.51 1v1dA9 HIS 22 HA -0.07 0.02 0.52 -0.75 4.63 4.34 1v1dA9 HIS 22 HB2 -0.03 -0.00 0.12 -0.04 3.26 3.31 1v1dA9 HIS 22 HB3 -0.01 0.23 0.28 -0.04 3.20 3.66 1v1dA9 HIS 22 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 1v1dA9 HIS 22 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1v1dA9 GLN 23 H 0.10 0.56 0.18 -0.55 8.47 8.76 1v1dA9 GLN 23 HA -0.01 0.02 0.45 -0.75 4.36 4.06 1v1dA9 GLN 23 HB2 0.11 0.13 0.24 -0.04 2.15 2.59 1v1dA9 GLN 23 HB3 0.07 -0.04 0.09 -0.04 2.02 2.11 1v1dA9 GLN 23 HG2 0.10 -0.04 0.01 -0.04 2.40 2.43 1v1dA9 GLN 23 HG3 0.09 -0.01 0.09 -0.04 2.39 2.52 1v1dA9 GLN 23 HE21 0.08 -0.00 0.00 -0.04 6.97 7.01 1v1dA9 GLN 23 HE22 0.07 -0.00 -0.00 -0.04 7.69 7.71 1v1dA9 LEU 24 H -0.21 0.78 0.02 -0.55 8.37 8.41 1v1dA9 LEU 24 HA -0.04 -0.02 0.39 -0.75 4.35 3.93 1v1dA9 LEU 24 HB2 -0.45 -0.07 0.01 -0.04 1.64 1.09 1v1dA9 LEU 24 HB3 -0.59 0.08 -0.00 -0.04 1.64 1.08 1v1dA9 LEU 24 HG -0.13 0.02 -0.25 -0.04 1.64 1.24 1v1dA9 LEU 24 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1v1dA9 LEU 24 HD23 -0.20 -0.00 -0.08 -0.04 0.89 0.57 1v1dA9 ARG 25 H -0.18 0.42 -0.42 -0.55 8.46 7.73 1v1dA9 ARG 25 HA -0.07 -0.02 0.41 -0.75 4.34 3.90 1v1dA9 ARG 25 HB2 -0.16 0.23 0.37 -0.04 1.90 2.30 1v1dA9 ARG 25 HB3 -0.12 -0.07 0.03 -0.04 1.80 1.60 1v1dA9 ARG 25 HG2 -0.08 -0.10 0.10 -0.04 1.67 1.54 1v1dA9 ARG 25 HG3 -0.10 0.13 0.10 -0.04 1.67 1.77 1v1dA9 ARG 25 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.10 1v1dA9 ARG 25 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.11 1v1dA9 ARG 26 H -0.16 0.57 -0.10 -0.55 8.46 8.21 1v1dA9 ARG 26 HA -0.08 0.02 0.47 -0.75 4.34 3.99 1v1dA9 ARG 26 HB2 -0.13 0.15 0.21 -0.04 1.90 2.08 1v1dA9 ARG 26 HB3 -0.07 -0.05 0.05 -0.04 1.80 1.68 1v1dA9 ARG 26 HG2 -0.12 -0.03 0.05 -0.04 1.67 1.53 1v1dA9 ARG 26 HG3 -0.26 0.01 0.05 -0.04 1.67 1.42 1v1dA9 ARG 26 HD2 -0.78 -0.00 -0.02 -0.04 3.22 2.37 1v1dA9 ARG 26 HD3 -0.19 -0.01 0.01 -0.04 3.22 3.00 1v1dA9 TYR 27 H 0.07 0.43 -0.29 -0.55 8.29 7.95 1v1dA9 TYR 27 HA -0.03 -0.01 0.46 -0.75 4.56 4.23 1v1dA9 TYR 27 HB2 -0.02 -0.04 0.14 -0.04 3.06 3.11 1v1dA9 TYR 27 HB3 -0.03 0.21 0.27 -0.04 2.98 3.39 1v1dA9 TYR 27 HD2 0.00 -0.02 -0.21 -0.04 7.15 6.89 1v1dA9 TYR 27 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1v1dA9 ILE 28 H 0.16 0.56 0.03 -0.55 8.25 8.45 1v1dA9 ILE 28 HA 0.16 0.08 0.52 -0.75 4.18 4.18 1v1dA9 ILE 28 HB 0.03 0.03 -0.05 -0.04 1.89 1.86 1v1dA9 ILE 28 HG12 0.03 0.22 0.18 -0.04 1.49 1.88 1v1dA9 ILE 28 HG13 0.01 -0.08 0.01 -0.04 1.21 1.11 1v1dA9 ILE 28 HG23 0.07 -0.02 0.05 -0.04 0.93 0.99 1v1dA9 ILE 28 HD13 0.08 -0.04 0.02 -0.04 0.88 0.91 1v1dA9 ASN 29 H 0.01 0.32 -0.30 -0.55 8.53 8.01 1v1dA9 ASN 29 HA -0.01 0.04 0.48 -0.75 4.76 4.52 1v1dA9 ASN 29 HB2 -0.03 0.18 0.15 -0.04 2.88 3.14 1v1dA9 ASN 29 HB3 -0.04 -0.02 0.11 -0.04 2.79 2.79 1v1dA9 ASN 29 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 1v1dA9 ASN 29 HD22 -0.02 -0.06 0.00 -0.04 7.74 7.62 1v1dA9 MET 30 H -0.05 0.53 -0.16 -0.55 8.47 8.24 1v1dA9 MET 30 HA -0.05 0.03 0.60 -0.75 4.52 4.35 1v1dA9 MET 30 HB2 -0.07 -0.11 0.09 -0.04 2.15 2.02 1v1dA9 MET 30 HB3 -0.06 -0.01 0.14 -0.04 2.03 2.05 1v1dA9 MET 30 HG2 -0.12 -0.05 0.06 -0.04 2.63 2.47 1v1dA9 MET 30 HG3 -0.17 0.22 0.18 -0.04 2.56 2.74 1v1dA9 MET 30 HE3 -0.14 -0.03 -0.00 -0.04 2.10 1.88 1v1dA9 LEU 31 H -0.08 0.35 -0.29 -0.55 8.37 7.80 1v1dA9 LEU 31 HA -0.08 0.10 0.50 -0.75 4.35 4.11 1v1dA9 LEU 31 HB2 -0.10 0.21 0.19 -0.04 1.64 1.90 1v1dA9 LEU 31 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.57 1v1dA9 LEU 31 HG -0.42 0.00 0.01 -0.04 1.64 1.19 1v1dA9 LEU 31 HD13 -0.42 -0.04 0.00 -0.04 0.93 0.43 1v1dA9 LEU 31 HD23 -0.12 -0.01 -0.00 -0.04 0.89 0.72