============================================================================= 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 -8.679 1.383 -0.036 -99.200 -91.000 HIS 18 0.900 -3.539 -2.559 -9.872 -99.200 -91.000 TYR 20 0.840 -2.850 1.167 0.914 -99.200 -91.000 HIS 22 0.900 4.662 -2.156 -5.755 -99.200 -91.000 TYR 27 0.840 4.168 -2.031 6.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1dA4 ALA 1 HA 0.05 -0.03 0.20 -0.75 4.34 3.81 1v1dA4 ALA 1 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1v1dA4 PRO 2 HA 0.08 0.12 0.49 -0.51 4.44 4.62 1v1dA4 PRO 2 HB2 0.16 0.07 0.12 -0.04 2.28 2.59 1v1dA4 PRO 2 HB3 0.06 0.00 0.07 -0.04 2.02 2.11 1v1dA4 PRO 2 HG2 0.40 0.04 -0.16 -0.04 2.03 2.27 1v1dA4 PRO 2 HG3 0.13 0.01 0.01 -0.04 2.03 2.13 1v1dA4 PRO 2 HD2 0.11 0.01 0.06 -0.04 3.68 3.82 1v1dA4 PRO 2 HD3 0.08 0.18 0.12 -0.04 3.65 3.98 1v1dA4 LEU 3 H 0.08 0.01 -0.73 -0.55 8.37 7.17 1v1dA4 LEU 3 HA 0.02 -0.07 0.29 -0.75 4.35 3.84 1v1dA4 LEU 3 HB2 0.11 0.29 0.07 -0.04 1.64 2.06 1v1dA4 LEU 3 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 1v1dA4 LEU 3 HG 0.05 0.06 -0.21 -0.04 1.64 1.50 1v1dA4 LEU 3 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1v1dA4 LEU 3 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1v1dA4 GLU 4 H -0.07 0.10 0.07 -0.55 8.60 8.15 1v1dA4 GLU 4 HA -0.73 0.27 0.91 -0.75 4.29 3.99 1v1dA4 GLU 4 HB2 -0.24 -0.05 -0.12 -0.04 2.09 1.63 1v1dA4 GLU 4 HB3 -0.15 -0.04 0.04 -0.04 1.99 1.80 1v1dA4 GLU 4 HG2 -0.33 0.14 0.01 -0.04 2.34 2.12 1v1dA4 GLU 4 HG3 -0.91 0.01 -0.00 -0.04 2.34 1.39 1v1dA4 PRO 5 HA 0.03 0.10 0.51 -0.51 4.44 4.57 1v1dA4 PRO 5 HB2 0.47 0.01 0.06 -0.04 2.28 2.78 1v1dA4 PRO 5 HB3 0.11 0.03 0.02 -0.04 2.02 2.14 1v1dA4 PRO 5 HG2 0.09 -0.00 -0.12 -0.04 2.03 1.95 1v1dA4 PRO 5 HG3 -0.03 0.06 -0.16 -0.04 2.03 1.86 1v1dA4 PRO 5 HD2 -0.32 0.08 0.13 -0.04 3.68 3.52 1v1dA4 PRO 5 HD3 -0.34 0.27 0.14 -0.04 3.65 3.68 1v1dA4 GLU 6 H 0.00 0.17 0.15 -0.55 8.60 8.38 1v1dA4 GLU 6 HA -0.05 0.18 0.80 -0.75 4.29 4.47 1v1dA4 GLU 6 HB2 -0.06 0.01 -0.15 -0.04 2.09 1.85 1v1dA4 GLU 6 HB3 -0.14 0.04 -0.06 -0.04 1.99 1.79 1v1dA4 GLU 6 HG2 -0.06 -0.10 0.11 -0.04 2.34 2.24 1v1dA4 GLU 6 HG3 -0.03 0.07 0.05 -0.04 2.34 2.39 1v1dA4 TYR 7 H -0.17 0.11 0.10 -0.55 8.29 7.78 1v1dA4 TYR 7 HA -1.25 0.08 0.40 -0.75 4.56 3.04 1v1dA4 TYR 7 HB2 -0.11 -0.01 0.08 -0.04 3.06 2.98 1v1dA4 TYR 7 HB3 -0.15 -0.04 -0.02 -0.04 2.98 2.73 1v1dA4 TYR 7 HD2 0.11 -0.06 -0.19 -0.04 7.15 6.98 1v1dA4 TYR 7 HE2 0.06 0.03 -0.24 -0.04 6.85 6.66 1v1dA4 PRO 8 HA -0.23 0.09 0.61 -0.51 4.44 4.40 1v1dA4 PRO 8 HB2 -0.19 -0.11 0.06 -0.04 2.28 2.00 1v1dA4 PRO 8 HB3 -0.19 0.08 0.08 -0.04 2.02 1.95 1v1dA4 PRO 8 HG2 -0.45 -0.07 0.07 -0.04 2.03 1.55 1v1dA4 PRO 8 HG3 -0.16 0.14 -0.05 -0.04 2.03 1.91 1v1dA4 PRO 8 HD2 -2.03 0.13 0.14 -0.04 3.68 1.88 1v1dA4 PRO 8 HD3 -0.68 0.14 0.24 -0.04 3.65 3.30 1v1dA4 GLY 9 H -0.09 0.22 0.11 -0.55 8.43 8.13 1v1dA4 GLY 9 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 1v1dA4 GLY 9 HA3 0.00 0.05 0.34 -0.51 4.01 3.90 1v1dA4 ASP 10 H 0.05 0.12 0.10 -0.55 8.40 8.12 1v1dA4 ASP 10 HA 0.13 0.07 0.31 -0.75 4.63 4.38 1v1dA4 ASP 10 HB2 0.04 -0.06 0.11 -0.04 2.71 2.77 1v1dA4 ASP 10 HB3 0.05 0.06 -0.02 -0.04 2.70 2.75 1v1dA4 ASN 11 H 0.08 -0.11 -0.64 -0.55 8.53 7.31 1v1dA4 ASN 11 HA 0.23 0.11 0.35 -0.75 4.76 4.70 1v1dA4 ASN 11 HB2 0.11 0.13 -0.31 -0.04 2.88 2.77 1v1dA4 ASN 11 HB3 0.07 -0.08 0.10 -0.04 2.79 2.83 1v1dA4 ASN 11 HD21 0.06 -0.06 0.01 -0.04 7.03 6.99 1v1dA4 ASN 11 HD22 0.07 -0.03 -0.00 -0.04 7.74 7.74 1v1dA4 ALA 12 H -0.11 0.55 0.15 -0.55 8.40 8.43 1v1dA4 ALA 12 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 1v1dA4 ALA 12 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 1v1dA4 THR 13 H -0.02 0.03 0.19 -0.55 8.28 7.93 1v1dA4 THR 13 HA 0.00 0.26 0.51 -0.75 4.39 4.41 1v1dA4 THR 13 HB -0.02 -0.07 0.14 -0.04 4.32 4.33 1v1dA4 THR 13 HG23 -0.01 0.05 0.09 -0.04 1.22 1.30 1v1dA4 PRO 14 HA 0.09 0.12 0.34 -0.51 4.44 4.48 1v1dA4 PRO 14 HB2 -0.16 0.02 0.01 -0.04 2.28 2.11 1v1dA4 PRO 14 HB3 -0.15 0.08 0.11 -0.04 2.02 2.01 1v1dA4 PRO 14 HG2 -0.04 0.07 0.10 -0.04 2.03 2.12 1v1dA4 PRO 14 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1v1dA4 PRO 14 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 1v1dA4 PRO 14 HD3 0.00 0.22 0.24 -0.04 3.65 4.07 1v1dA4 GLU 15 H -0.05 0.04 -0.54 -0.55 8.60 7.50 1v1dA4 GLU 15 HA -0.08 0.15 0.45 -0.75 4.29 4.06 1v1dA4 GLU 15 HB2 -0.03 -0.09 0.11 -0.04 2.09 2.03 1v1dA4 GLU 15 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.98 1v1dA4 GLU 15 HG2 -0.08 0.03 -0.01 -0.04 2.34 2.24 1v1dA4 GLU 15 HG3 -0.05 0.00 0.03 -0.04 2.34 2.28 1v1dA4 GLN 16 H -0.02 0.07 0.00 -0.55 8.47 7.98 1v1dA4 GLN 16 HA 0.00 0.09 0.44 -0.75 4.36 4.14 1v1dA4 GLN 16 HB2 -0.03 -0.09 0.18 -0.04 2.15 2.16 1v1dA4 GLN 16 HB3 -0.07 0.07 -0.01 -0.04 2.02 1.98 1v1dA4 GLN 16 HG2 -0.02 0.02 0.06 -0.04 2.40 2.41 1v1dA4 GLN 16 HG3 -0.03 -0.01 0.06 -0.04 2.39 2.37 1v1dA4 GLN 16 HE21 -0.01 -0.04 0.10 -0.04 6.97 6.98 1v1dA4 GLN 16 HE22 -0.05 0.05 0.03 -0.04 7.69 7.69 1v1dA4 MET 17 H 0.02 0.64 -0.25 -0.55 8.47 8.34 1v1dA4 MET 17 HA -0.01 0.04 0.39 -0.75 4.52 4.19 1v1dA4 MET 17 HB2 0.08 0.18 -0.19 -0.04 2.15 2.18 1v1dA4 MET 17 HB3 0.16 0.01 -0.13 -0.04 2.03 2.03 1v1dA4 MET 17 HG2 -0.07 -0.05 0.02 -0.04 2.63 2.49 1v1dA4 MET 17 HG3 0.03 0.22 -0.12 -0.04 2.56 2.64 1v1dA4 MET 17 HE3 0.20 -0.01 -0.02 -0.04 2.10 2.22 1v1dA4 HIS 18 H 0.24 0.43 -0.31 -0.55 8.41 8.23 1v1dA4 HIS 18 HA 0.04 0.01 0.40 -0.75 4.63 4.32 1v1dA4 HIS 18 HB2 0.01 0.20 0.26 -0.04 3.26 3.69 1v1dA4 HIS 18 HB3 0.01 -0.06 0.02 -0.04 3.20 3.13 1v1dA4 HIS 18 HD2 0.02 -0.02 0.01 -0.04 6.97 6.94 1v1dA4 HIS 18 HE1 0.02 -0.03 0.02 -0.04 7.75 7.71 1v1dA4 GLN 19 H 0.11 0.41 -0.28 -0.55 8.47 8.16 1v1dA4 GLN 19 HA 0.03 0.03 0.42 -0.75 4.36 4.09 1v1dA4 GLN 19 HB2 0.04 0.07 0.26 -0.04 2.15 2.48 1v1dA4 GLN 19 HB3 0.05 -0.01 0.02 -0.04 2.02 2.04 1v1dA4 GLN 19 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 1v1dA4 GLN 19 HG3 -0.01 0.00 0.04 -0.04 2.39 2.39 1v1dA4 GLN 19 HE21 0.00 0.40 -0.29 -0.04 6.97 7.04 1v1dA4 GLN 19 HE22 -0.01 -0.10 -0.19 -0.04 7.69 7.35 1v1dA4 TYR 20 H 0.15 0.59 0.01 -0.55 8.29 8.49 1v1dA4 TYR 20 HA 0.02 0.03 0.43 -0.75 4.56 4.29 1v1dA4 TYR 20 HB2 -0.05 0.01 0.15 -0.04 3.06 3.13 1v1dA4 TYR 20 HB3 -0.07 0.05 0.23 -0.04 2.98 3.14 1v1dA4 TYR 20 HD2 -0.01 -0.04 -0.00 -0.04 7.15 7.06 1v1dA4 TYR 20 HE2 0.15 -0.04 -0.36 -0.04 6.85 6.56 1v1dA4 ALA 21 H 0.06 0.58 0.02 -0.55 8.40 8.51 1v1dA4 ALA 21 HA -0.32 -0.02 0.34 -0.75 4.34 3.58 1v1dA4 ALA 21 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 1v1dA4 HIS 22 H 0.07 0.42 -0.62 -0.55 8.41 7.74 1v1dA4 HIS 22 HA -0.05 -0.02 0.46 -0.75 4.63 4.26 1v1dA4 HIS 22 HB2 -0.00 -0.01 0.15 -0.04 3.26 3.36 1v1dA4 HIS 22 HB3 0.00 0.22 0.29 -0.04 3.20 3.67 1v1dA4 HIS 22 HD2 0.01 0.03 -0.18 -0.04 6.97 6.78 1v1dA4 HIS 22 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 1v1dA4 GLN 23 H 0.12 0.58 0.07 -0.55 8.47 8.69 1v1dA4 GLN 23 HA 0.04 0.00 0.43 -0.75 4.36 4.08 1v1dA4 GLN 23 HB2 0.05 0.08 0.18 -0.04 2.15 2.41 1v1dA4 GLN 23 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 1v1dA4 GLN 23 HG2 0.16 -0.05 0.05 -0.04 2.40 2.53 1v1dA4 GLN 23 HG3 0.17 0.27 0.16 -0.04 2.39 2.95 1v1dA4 GLN 23 HE21 0.15 0.05 -0.02 -0.04 6.97 7.11 1v1dA4 GLN 23 HE22 0.10 -0.06 -0.03 -0.04 7.69 7.65 1v1dA4 LEU 24 H -0.21 0.65 -0.29 -0.55 8.37 7.98 1v1dA4 LEU 24 HA -0.09 0.02 0.39 -0.75 4.35 3.92 1v1dA4 LEU 24 HB2 -0.65 0.03 -0.02 -0.04 1.64 0.96 1v1dA4 LEU 24 HB3 -0.22 0.14 0.13 -0.04 1.64 1.65 1v1dA4 LEU 24 HG -0.14 -0.00 -0.01 -0.04 1.64 1.45 1v1dA4 LEU 24 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.59 1v1dA4 LEU 24 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 1v1dA4 ARG 25 H -0.12 0.58 -0.05 -0.55 8.46 8.31 1v1dA4 ARG 25 HA -0.05 -0.00 0.45 -0.75 4.34 3.98 1v1dA4 ARG 25 HB2 -0.14 0.18 0.24 -0.04 1.90 2.14 1v1dA4 ARG 25 HB3 -0.11 -0.02 -0.00 -0.04 1.80 1.62 1v1dA4 ARG 25 HG2 -0.07 -0.01 0.07 -0.04 1.67 1.61 1v1dA4 ARG 25 HG3 -0.07 -0.02 0.04 -0.04 1.67 1.58 1v1dA4 ARG 25 HD2 -0.06 0.00 0.02 -0.04 3.22 3.15 1v1dA4 ARG 25 HD3 -0.05 -0.02 0.07 -0.04 3.22 3.19 1v1dA4 ARG 26 H -0.15 0.52 -0.15 -0.55 8.46 8.13 1v1dA4 ARG 26 HA -0.08 0.00 0.40 -0.75 4.34 3.90 1v1dA4 ARG 26 HB2 -0.23 0.08 0.13 -0.04 1.90 1.85 1v1dA4 ARG 26 HB3 -0.02 0.09 0.05 -0.04 1.80 1.87 1v1dA4 ARG 26 HG2 -0.03 0.01 0.08 -0.04 1.67 1.68 1v1dA4 ARG 26 HG3 -0.09 -0.04 0.04 -0.04 1.67 1.53 1v1dA4 ARG 26 HD2 0.04 -0.05 -0.00 -0.04 3.22 3.16 1v1dA4 ARG 26 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 1v1dA4 TYR 27 H 0.08 0.42 -0.41 -0.55 8.29 7.83 1v1dA4 TYR 27 HA -0.02 0.06 0.54 -0.75 4.56 4.38 1v1dA4 TYR 27 HB2 -0.02 0.02 0.17 -0.04 3.06 3.19 1v1dA4 TYR 27 HB3 -0.04 0.14 0.32 -0.04 2.98 3.35 1v1dA4 TYR 27 HD2 -0.01 0.07 0.09 -0.04 7.15 7.27 1v1dA4 TYR 27 HE2 0.01 -0.05 -0.21 -0.04 6.85 6.56 1v1dA4 ILE 28 H 0.05 0.55 0.09 -0.55 8.25 8.39 1v1dA4 ILE 28 HA -0.31 -0.01 0.39 -0.75 4.18 3.49 1v1dA4 ILE 28 HB 0.01 0.05 0.17 -0.04 1.89 2.08 1v1dA4 ILE 28 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.37 1v1dA4 ILE 28 HG13 -0.09 0.02 0.08 -0.04 1.21 1.18 1v1dA4 ILE 28 HG23 -0.05 0.05 -0.04 -0.04 0.93 0.84 1v1dA4 ILE 28 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 1v1dA4 ASN 29 H -0.08 0.45 -0.27 -0.55 8.53 8.08 1v1dA4 ASN 29 HA -0.07 0.01 0.43 -0.75 4.76 4.38 1v1dA4 ASN 29 HB2 -0.06 -0.02 0.09 -0.04 2.88 2.85 1v1dA4 ASN 29 HB3 -0.06 0.05 0.03 -0.04 2.79 2.77 1v1dA4 ASN 29 HD21 -0.05 0.00 0.04 -0.04 7.03 6.99 1v1dA4 ASN 29 HD22 -0.04 -0.07 0.03 -0.04 7.74 7.62 1v1dA4 MET 30 H -0.10 0.21 -0.42 -0.55 8.47 7.62 1v1dA4 MET 30 HA -0.05 -0.06 0.54 -0.75 4.52 4.19 1v1dA4 MET 30 HB2 -0.02 0.06 0.22 -0.04 2.15 2.37 1v1dA4 MET 30 HB3 -0.07 0.06 0.33 -0.04 2.03 2.31 1v1dA4 MET 30 HG2 -0.02 -0.07 0.03 -0.04 2.63 2.53 1v1dA4 MET 30 HG3 0.01 -0.10 0.03 -0.04 2.56 2.46 1v1dA4 MET 30 HE3 0.13 0.00 0.11 -0.04 2.10 2.29 1v1dA4 LEU 31 H -0.28 0.65 0.07 -0.55 8.37 8.26 1v1dA4 LEU 31 HA -0.12 0.00 0.21 -0.75 4.35 3.69 1v1dA4 LEU 31 HB2 -0.19 -0.09 0.07 -0.04 1.64 1.39 1v1dA4 LEU 31 HB3 -0.40 0.01 0.08 -0.04 1.64 1.28 1v1dA4 LEU 31 HG -0.39 0.26 0.13 -0.04 1.64 1.60 1v1dA4 LEU 31 HD13 -0.17 -0.04 0.05 -0.04 0.93 0.73 1v1dA4 LEU 31 HD23 -1.25 -0.04 -0.20 -0.04 0.89 -0.63