============================================================================= 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 -8.895 0.432 0.104 -99.200 -91.000 HIS 18 0.900 -1.906 -3.315 -8.992 -99.200 -91.000 TYR 20 0.840 -3.312 0.566 0.840 -99.200 -91.000 HIS 22 0.900 4.876 -1.403 -5.524 -99.200 -91.000 TYR 27 0.840 4.241 -2.257 7.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1dA5 ALA 1 HA 0.01 -0.08 0.20 -0.75 4.34 3.72 1v1dA5 ALA 1 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.36 1v1dA5 PRO 2 HA 0.07 0.09 0.33 -0.51 4.44 4.42 1v1dA5 PRO 2 HB2 -0.05 -0.14 0.11 -0.04 2.28 2.16 1v1dA5 PRO 2 HB3 0.30 0.03 0.18 -0.04 2.02 2.49 1v1dA5 PRO 2 HG2 0.09 0.03 0.08 -0.04 2.03 2.18 1v1dA5 PRO 2 HG3 0.10 0.05 0.08 -0.04 2.03 2.22 1v1dA5 PRO 2 HD2 0.00 0.10 0.11 -0.04 3.68 3.85 1v1dA5 PRO 2 HD3 0.03 0.12 0.16 -0.04 3.65 3.91 1v1dA5 LEU 3 H 0.05 0.08 0.14 -0.55 8.37 8.09 1v1dA5 LEU 3 HA -0.06 0.28 0.81 -0.75 4.35 4.63 1v1dA5 LEU 3 HB2 0.11 -0.03 0.06 -0.04 1.64 1.73 1v1dA5 LEU 3 HB3 0.00 -0.00 0.13 -0.04 1.64 1.73 1v1dA5 LEU 3 HG 0.01 0.04 -0.02 -0.04 1.64 1.63 1v1dA5 LEU 3 HD13 0.05 0.06 -0.25 -0.04 0.93 0.74 1v1dA5 LEU 3 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.86 1v1dA5 GLU 4 H -0.69 -0.03 -0.08 -0.55 8.60 7.25 1v1dA5 GLU 4 HA -0.97 0.04 0.38 -0.75 4.29 2.99 1v1dA5 GLU 4 HB2 -1.09 -0.08 0.12 -0.04 2.09 1.01 1v1dA5 GLU 4 HB3 -0.32 0.01 0.11 -0.04 1.99 1.75 1v1dA5 GLU 4 HG2 -0.25 0.01 0.05 -0.04 2.34 2.11 1v1dA5 GLU 4 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 1v1dA5 PRO 5 HA 0.02 0.13 0.52 -0.51 4.44 4.60 1v1dA5 PRO 5 HB2 0.34 -0.09 0.12 -0.04 2.28 2.61 1v1dA5 PRO 5 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 1v1dA5 PRO 5 HG2 0.01 -0.05 -0.09 -0.04 2.03 1.86 1v1dA5 PRO 5 HG3 -0.04 0.02 -0.08 -0.04 2.03 1.88 1v1dA5 PRO 5 HD2 -0.04 -0.01 0.14 -0.04 3.68 3.74 1v1dA5 PRO 5 HD3 -0.14 0.27 0.18 -0.04 3.65 3.92 1v1dA5 GLU 6 H 0.13 0.19 0.13 -0.55 8.60 8.51 1v1dA5 GLU 6 HA 0.10 0.14 0.83 -0.75 4.29 4.61 1v1dA5 GLU 6 HB2 0.00 0.01 -0.14 -0.04 2.09 1.92 1v1dA5 GLU 6 HB3 -0.06 0.03 -0.02 -0.04 1.99 1.90 1v1dA5 GLU 6 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1v1dA5 GLU 6 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 1v1dA5 TYR 7 H -0.11 0.12 0.09 -0.55 8.29 7.84 1v1dA5 TYR 7 HA -1.85 0.07 0.33 -0.75 4.56 2.36 1v1dA5 TYR 7 HB2 -0.18 0.02 0.10 -0.04 3.06 2.97 1v1dA5 TYR 7 HB3 -0.19 -0.05 -0.01 -0.04 2.98 2.69 1v1dA5 TYR 7 HD2 0.03 -0.05 -0.17 -0.04 7.15 6.91 1v1dA5 TYR 7 HE2 0.04 -0.05 -0.02 -0.04 6.85 6.78 1v1dA5 PRO 8 HA -0.24 0.12 0.56 -0.51 4.44 4.38 1v1dA5 PRO 8 HB2 -0.22 -0.03 0.15 -0.04 2.28 2.15 1v1dA5 PRO 8 HB3 -0.20 0.07 0.11 -0.04 2.02 1.96 1v1dA5 PRO 8 HG2 -0.63 -0.10 0.22 -0.04 2.03 1.48 1v1dA5 PRO 8 HG3 -0.26 0.05 0.11 -0.04 2.03 1.90 1v1dA5 PRO 8 HD2 -2.13 0.08 0.18 -0.04 3.68 1.77 1v1dA5 PRO 8 HD3 -1.01 0.15 0.22 -0.04 3.65 2.96 1v1dA5 GLY 9 H -0.09 0.25 0.21 -0.55 8.43 8.25 1v1dA5 GLY 9 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 1v1dA5 GLY 9 HA3 0.06 -0.02 0.29 -0.51 4.01 3.84 1v1dA5 ASP 10 H 0.06 0.10 0.13 -0.55 8.40 8.15 1v1dA5 ASP 10 HA 0.04 -0.00 0.32 -0.75 4.63 4.23 1v1dA5 ASP 10 HB2 0.01 -0.09 -0.26 -0.04 2.71 2.33 1v1dA5 ASP 10 HB3 0.00 0.11 0.04 -0.04 2.70 2.81 1v1dA5 ASN 11 H 0.12 -0.06 -0.44 -0.55 8.53 7.60 1v1dA5 ASN 11 HA -0.09 -0.03 0.37 -0.75 4.76 4.25 1v1dA5 ASN 11 HB2 0.15 -0.12 -0.12 -0.04 2.88 2.76 1v1dA5 ASN 11 HB3 0.06 0.09 0.14 -0.04 2.79 3.04 1v1dA5 ASN 11 HD21 0.13 -0.04 -0.02 -0.04 7.03 7.06 1v1dA5 ASN 11 HD22 0.15 -0.02 -0.01 -0.04 7.74 7.82 1v1dA5 ALA 12 H -0.20 0.19 0.09 -0.55 8.40 7.94 1v1dA5 ALA 12 HA -0.05 0.08 0.29 -0.75 4.34 3.90 1v1dA5 ALA 12 HB3 -0.08 -0.05 0.07 -0.04 1.41 1.31 1v1dA5 THR 13 H -0.02 0.04 0.17 -0.55 8.28 7.93 1v1dA5 THR 13 HA -0.00 0.23 0.43 -0.75 4.39 4.29 1v1dA5 THR 13 HB -0.01 -0.11 0.12 -0.04 4.32 4.28 1v1dA5 THR 13 HG23 -0.01 0.04 0.11 -0.04 1.22 1.33 1v1dA5 PRO 14 HA 0.01 0.14 0.38 -0.51 4.44 4.46 1v1dA5 PRO 14 HB2 -0.05 0.05 0.01 -0.04 2.28 2.25 1v1dA5 PRO 14 HB3 -0.03 0.09 0.13 -0.04 2.02 2.17 1v1dA5 PRO 14 HG2 -0.02 -0.05 0.15 -0.04 2.03 2.06 1v1dA5 PRO 14 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 1v1dA5 PRO 14 HD2 -0.01 0.07 0.28 -0.04 3.68 3.98 1v1dA5 PRO 14 HD3 -0.00 0.23 0.21 -0.04 3.65 4.05 1v1dA5 GLU 15 H -0.01 0.13 -0.10 -0.55 8.60 8.07 1v1dA5 GLU 15 HA -0.00 0.13 0.41 -0.75 4.29 4.07 1v1dA5 GLU 15 HB2 -0.01 0.07 -0.00 -0.04 2.09 2.11 1v1dA5 GLU 15 HB3 -0.02 0.05 0.09 -0.04 1.99 2.06 1v1dA5 GLU 15 HG2 -0.01 -0.15 0.05 -0.04 2.34 2.19 1v1dA5 GLU 15 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.30 1v1dA5 GLN 16 H 0.01 0.03 -0.24 -0.55 8.47 7.71 1v1dA5 GLN 16 HA 0.02 0.09 0.41 -0.75 4.36 4.13 1v1dA5 GLN 16 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 1v1dA5 GLN 16 HB3 -0.02 0.05 0.00 -0.04 2.02 2.01 1v1dA5 GLN 16 HG2 -0.00 0.04 0.04 -0.04 2.40 2.43 1v1dA5 GLN 16 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 1v1dA5 GLN 16 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1v1dA5 GLN 16 HE22 -0.01 0.05 0.02 -0.04 7.69 7.70 1v1dA5 MET 17 H 0.02 0.96 -0.21 -0.55 8.47 8.69 1v1dA5 MET 17 HA -0.02 -0.04 0.38 -0.75 4.52 4.08 1v1dA5 MET 17 HB2 0.03 -0.08 0.02 -0.04 2.15 2.08 1v1dA5 MET 17 HB3 -0.01 0.27 -0.09 -0.04 2.03 2.16 1v1dA5 MET 17 HG2 0.05 0.01 0.14 -0.04 2.63 2.79 1v1dA5 MET 17 HG3 0.16 0.02 -0.10 -0.04 2.56 2.61 1v1dA5 MET 17 HE3 0.16 -0.02 -0.07 -0.04 2.10 2.12 1v1dA5 HIS 18 H 0.16 0.44 -0.44 -0.55 8.41 8.02 1v1dA5 HIS 18 HA 0.05 0.00 0.42 -0.75 4.63 4.34 1v1dA5 HIS 18 HB2 0.02 0.28 0.22 -0.04 3.26 3.74 1v1dA5 HIS 18 HB3 0.01 -0.00 -0.01 -0.04 3.20 3.15 1v1dA5 HIS 18 HD2 0.04 -0.01 -0.03 -0.04 6.97 6.93 1v1dA5 HIS 18 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 1v1dA5 GLN 19 H 0.10 0.33 -0.36 -0.55 8.47 8.00 1v1dA5 GLN 19 HA 0.02 0.00 0.45 -0.75 4.36 4.08 1v1dA5 GLN 19 HB2 0.04 0.04 0.32 -0.04 2.15 2.50 1v1dA5 GLN 19 HB3 0.05 -0.02 0.11 -0.04 2.02 2.12 1v1dA5 GLN 19 HG2 -0.02 -0.01 0.04 -0.04 2.40 2.38 1v1dA5 GLN 19 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1v1dA5 GLN 19 HE21 -0.07 -0.01 0.02 -0.04 6.97 6.87 1v1dA5 GLN 19 HE22 -0.03 0.00 0.02 -0.04 7.69 7.64 1v1dA5 TYR 20 H 0.15 0.50 0.00 -0.55 8.29 8.39 1v1dA5 TYR 20 HA 0.01 0.05 0.43 -0.75 4.56 4.29 1v1dA5 TYR 20 HB2 -0.05 0.03 0.10 -0.04 3.06 3.10 1v1dA5 TYR 20 HB3 -0.08 0.07 0.20 -0.04 2.98 3.13 1v1dA5 TYR 20 HD2 -0.03 0.02 -0.05 -0.04 7.15 7.05 1v1dA5 TYR 20 HE2 0.18 0.03 -0.35 -0.04 6.85 6.66 1v1dA5 ALA 21 H 0.04 0.57 -0.05 -0.55 8.40 8.41 1v1dA5 ALA 21 HA -0.50 -0.01 0.34 -0.75 4.34 3.42 1v1dA5 ALA 21 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1v1dA5 HIS 22 H -0.00 0.41 -0.61 -0.55 8.41 7.65 1v1dA5 HIS 22 HA -0.13 -0.00 0.48 -0.75 4.63 4.23 1v1dA5 HIS 22 HB2 -0.08 0.01 0.14 -0.04 3.26 3.29 1v1dA5 HIS 22 HB3 -0.04 0.20 0.33 -0.04 3.20 3.64 1v1dA5 HIS 22 HD2 -0.02 0.01 -0.08 -0.04 6.97 6.84 1v1dA5 HIS 22 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1v1dA5 GLN 23 H 0.11 0.61 0.13 -0.55 8.47 8.77 1v1dA5 GLN 23 HA -0.04 -0.00 0.43 -0.75 4.36 4.00 1v1dA5 GLN 23 HB2 0.05 0.10 0.22 -0.04 2.15 2.48 1v1dA5 GLN 23 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 1v1dA5 GLN 23 HG2 0.17 -0.05 0.08 -0.04 2.40 2.56 1v1dA5 GLN 23 HG3 0.11 0.00 0.07 -0.04 2.39 2.53 1v1dA5 GLN 23 HE21 0.04 -0.01 0.02 -0.04 6.97 6.99 1v1dA5 GLN 23 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1v1dA5 LEU 24 H -0.21 0.64 -0.32 -0.55 8.37 7.94 1v1dA5 LEU 24 HA -0.04 0.03 0.42 -0.75 4.35 4.00 1v1dA5 LEU 24 HB2 -0.68 -0.00 -0.03 -0.04 1.64 0.89 1v1dA5 LEU 24 HB3 -0.43 0.06 0.11 -0.04 1.64 1.33 1v1dA5 LEU 24 HG -0.02 -0.07 -0.02 -0.04 1.64 1.50 1v1dA5 LEU 24 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.73 1v1dA5 LEU 24 HD23 -0.10 0.00 -0.15 -0.04 0.89 0.60 1v1dA5 ARG 25 H -0.16 0.56 -0.20 -0.55 8.46 8.10 1v1dA5 ARG 25 HA -0.08 -0.01 0.45 -0.75 4.34 3.94 1v1dA5 ARG 25 HB2 -0.18 0.21 0.28 -0.04 1.90 2.17 1v1dA5 ARG 25 HB3 -0.12 -0.07 0.01 -0.04 1.80 1.59 1v1dA5 ARG 25 HG2 -0.11 -0.00 0.09 -0.04 1.67 1.61 1v1dA5 ARG 25 HG3 -0.11 -0.04 0.05 -0.04 1.67 1.53 1v1dA5 ARG 25 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.11 1v1dA5 ARG 25 HD3 -0.07 -0.02 0.05 -0.04 3.22 3.14 1v1dA5 ARG 26 H -0.17 0.51 -0.13 -0.55 8.46 8.12 1v1dA5 ARG 26 HA -0.09 0.02 0.38 -0.75 4.34 3.90 1v1dA5 ARG 26 HB2 -0.21 -0.01 0.10 -0.04 1.90 1.74 1v1dA5 ARG 26 HB3 -0.08 0.13 0.14 -0.04 1.80 1.95 1v1dA5 ARG 26 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.57 1v1dA5 ARG 26 HG3 -0.06 -0.03 0.02 -0.04 1.67 1.56 1v1dA5 ARG 26 HD2 0.01 0.05 -0.07 -0.04 3.22 3.18 1v1dA5 ARG 26 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.12 1v1dA5 TYR 27 H 0.06 0.45 -0.37 -0.55 8.29 7.89 1v1dA5 TYR 27 HA -0.03 -0.00 0.45 -0.75 4.56 4.22 1v1dA5 TYR 27 HB2 -0.03 0.02 -0.06 -0.04 3.06 2.94 1v1dA5 TYR 27 HB3 -0.05 0.19 0.19 -0.04 2.98 3.27 1v1dA5 TYR 27 HD2 -0.02 0.02 0.04 -0.04 7.15 7.15 1v1dA5 TYR 27 HE2 0.00 0.01 0.03 -0.04 6.85 6.85 1v1dA5 ILE 28 H -0.01 0.60 0.06 -0.55 8.25 8.34 1v1dA5 ILE 28 HA -0.43 -0.05 0.35 -0.75 4.18 3.31 1v1dA5 ILE 28 HB -0.04 0.09 0.17 -0.04 1.89 2.07 1v1dA5 ILE 28 HG12 -0.06 -0.03 -0.01 -0.04 1.49 1.36 1v1dA5 ILE 28 HG13 -0.13 0.01 0.08 -0.04 1.21 1.13 1v1dA5 ILE 28 HG23 -0.07 0.05 -0.06 -0.04 0.93 0.80 1v1dA5 ILE 28 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1v1dA5 ASN 29 H -0.10 0.43 -0.39 -0.55 8.53 7.92 1v1dA5 ASN 29 HA -0.08 0.02 0.42 -0.75 4.76 4.37 1v1dA5 ASN 29 HB2 -0.07 0.13 0.10 -0.04 2.88 3.00 1v1dA5 ASN 29 HB3 -0.06 0.03 -0.03 -0.04 2.79 2.68 1v1dA5 ASN 29 HD21 -0.05 -0.01 -0.03 -0.04 7.03 6.90 1v1dA5 ASN 29 HD22 -0.04 -0.07 -0.01 -0.04 7.74 7.59 1v1dA5 MET 30 H -0.11 0.25 -0.32 -0.55 8.47 7.74 1v1dA5 MET 30 HA -0.05 -0.06 0.46 -0.75 4.52 4.12 1v1dA5 MET 30 HB2 -0.02 0.18 0.23 -0.04 2.15 2.50 1v1dA5 MET 30 HB3 -0.05 -0.04 0.26 -0.04 2.03 2.16 1v1dA5 MET 30 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.59 1v1dA5 MET 30 HG3 0.02 -0.06 0.01 -0.04 2.56 2.49 1v1dA5 MET 30 HE3 0.06 -0.02 -0.03 -0.04 2.10 2.07 1v1dA5 LEU 31 H -0.25 0.44 -0.03 -0.55 8.37 7.98 1v1dA5 LEU 31 HA -0.08 0.09 0.40 -0.75 4.35 4.02 1v1dA5 LEU 31 HB2 -0.10 -0.04 0.06 -0.04 1.64 1.52 1v1dA5 LEU 31 HB3 -0.19 -0.06 0.05 -0.04 1.64 1.40 1v1dA5 LEU 31 HG -0.23 0.06 0.05 -0.04 1.64 1.48 1v1dA5 LEU 31 HD13 -0.14 -0.03 0.01 -0.04 0.93 0.73 1v1dA5 LEU 31 HD23 -0.95 0.02 -0.04 -0.04 0.89 -0.12