============================================================================= 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 -8.613 1.170 0.093 -99.200 -91.000 HIS 18 0.900 -2.872 -2.440 -9.963 -99.200 -91.000 TYR 20 0.840 -2.787 1.175 0.922 -99.200 -91.000 HIS 22 0.900 4.922 -1.809 -5.642 -99.200 -91.000 TYR 27 0.840 4.750 -1.825 7.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1dA18 ALA 1 HA 0.17 -0.07 0.15 -0.75 4.34 3.84 1v1dA18 ALA 1 HB3 0.07 0.00 -0.00 -0.04 1.41 1.44 1v1dA18 PRO 2 HA 0.04 0.09 0.42 -0.51 4.44 4.49 1v1dA18 PRO 2 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 1v1dA18 PRO 2 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1v1dA18 PRO 2 HG2 0.02 -0.09 0.05 -0.04 2.03 1.97 1v1dA18 PRO 2 HG3 -0.19 0.09 0.04 -0.04 2.03 1.93 1v1dA18 PRO 2 HD2 0.25 0.03 0.14 -0.04 3.68 4.06 1v1dA18 PRO 2 HD3 0.02 0.20 0.12 -0.04 3.65 3.94 1v1dA18 LEU 3 H 0.28 0.04 -0.30 -0.55 8.37 7.84 1v1dA18 LEU 3 HA 0.08 0.16 0.46 -0.75 4.35 4.30 1v1dA18 LEU 3 HB2 0.13 0.05 -0.37 -0.04 1.64 1.41 1v1dA18 LEU 3 HB3 0.20 -0.14 0.01 -0.04 1.64 1.67 1v1dA18 LEU 3 HG 0.07 0.01 -0.13 -0.04 1.64 1.55 1v1dA18 LEU 3 HD13 0.06 0.04 0.05 -0.04 0.93 1.03 1v1dA18 LEU 3 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.84 1v1dA18 GLU 4 H 0.21 0.05 0.05 -0.55 8.60 8.36 1v1dA18 GLU 4 HA -0.59 -0.01 0.36 -0.75 4.29 3.30 1v1dA18 GLU 4 HB2 -0.03 -0.12 -0.23 -0.04 2.09 1.67 1v1dA18 GLU 4 HB3 -0.06 0.13 0.22 -0.04 1.99 2.24 1v1dA18 GLU 4 HG2 -0.25 0.06 0.00 -0.04 2.34 2.11 1v1dA18 GLU 4 HG3 -0.49 -0.05 0.02 -0.04 2.34 1.78 1v1dA18 PRO 5 HA 0.07 0.12 0.28 -0.51 4.44 4.39 1v1dA18 PRO 5 HB2 0.49 0.02 0.00 -0.04 2.28 2.76 1v1dA18 PRO 5 HB3 0.19 0.02 0.10 -0.04 2.02 2.29 1v1dA18 PRO 5 HG2 0.03 0.03 -0.13 -0.04 2.03 1.91 1v1dA18 PRO 5 HG3 0.08 0.04 -0.06 -0.04 2.03 2.05 1v1dA18 PRO 5 HD2 -0.13 0.10 0.03 -0.04 3.68 3.64 1v1dA18 PRO 5 HD3 -0.05 -0.00 0.08 -0.04 3.65 3.63 1v1dA18 GLU 6 H 0.08 0.18 0.13 -0.55 8.60 8.44 1v1dA18 GLU 6 HA -0.02 0.13 0.63 -0.75 4.29 4.27 1v1dA18 GLU 6 HB2 -0.04 -0.02 -0.18 -0.04 2.09 1.81 1v1dA18 GLU 6 HB3 -0.12 0.06 -0.09 -0.04 1.99 1.80 1v1dA18 GLU 6 HG2 -0.04 -0.06 0.05 -0.04 2.34 2.26 1v1dA18 GLU 6 HG3 -0.01 0.13 0.14 -0.04 2.34 2.56 1v1dA18 TYR 7 H -0.18 0.12 0.08 -0.55 8.29 7.77 1v1dA18 TYR 7 HA -1.31 0.06 0.37 -0.75 4.56 2.93 1v1dA18 TYR 7 HB2 -0.14 -0.01 0.08 -0.04 3.06 2.95 1v1dA18 TYR 7 HB3 -0.16 -0.03 -0.02 -0.04 2.98 2.72 1v1dA18 TYR 7 HD2 0.08 -0.06 -0.20 -0.04 7.15 6.93 1v1dA18 TYR 7 HE2 0.06 0.04 -0.22 -0.04 6.85 6.68 1v1dA18 PRO 8 HA -0.22 0.08 0.59 -0.51 4.44 4.39 1v1dA18 PRO 8 HB2 -0.19 -0.10 0.06 -0.04 2.28 2.02 1v1dA18 PRO 8 HB3 -0.18 0.07 0.08 -0.04 2.02 1.94 1v1dA18 PRO 8 HG2 -0.44 -0.06 0.10 -0.04 2.03 1.58 1v1dA18 PRO 8 HG3 -0.17 0.09 -0.06 -0.04 2.03 1.85 1v1dA18 PRO 8 HD2 -1.79 0.13 0.15 -0.04 3.68 2.13 1v1dA18 PRO 8 HD3 -0.77 0.13 0.23 -0.04 3.65 3.19 1v1dA18 GLY 9 H -0.08 0.22 0.11 -0.55 8.43 8.14 1v1dA18 GLY 9 HA2 -0.02 0.01 0.29 -0.51 4.01 3.78 1v1dA18 GLY 9 HA3 0.01 0.05 0.34 -0.51 4.01 3.89 1v1dA18 ASP 10 H 0.05 0.12 0.09 -0.55 8.40 8.11 1v1dA18 ASP 10 HA 0.12 0.07 0.30 -0.75 4.63 4.37 1v1dA18 ASP 10 HB2 0.04 -0.02 0.06 -0.04 2.71 2.75 1v1dA18 ASP 10 HB3 0.04 0.05 0.05 -0.04 2.70 2.80 1v1dA18 ASN 11 H 0.07 -0.10 -0.67 -0.55 8.53 7.29 1v1dA18 ASN 11 HA 0.19 0.11 0.37 -0.75 4.76 4.68 1v1dA18 ASN 11 HB2 0.11 0.23 -0.04 -0.04 2.88 3.14 1v1dA18 ASN 11 HB3 0.06 -0.10 -0.01 -0.04 2.79 2.70 1v1dA18 ASN 11 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 1v1dA18 ASN 11 HD22 0.05 -0.03 -0.03 -0.04 7.74 7.69 1v1dA18 ALA 12 H -0.11 0.41 0.13 -0.55 8.40 8.27 1v1dA18 ALA 12 HA -0.03 0.03 0.51 -0.75 4.34 4.10 1v1dA18 ALA 12 HB3 -0.11 0.04 0.08 -0.04 1.41 1.39 1v1dA18 THR 13 H -0.04 0.06 0.18 -0.55 8.28 7.94 1v1dA18 THR 13 HA -0.03 0.22 0.43 -0.75 4.39 4.26 1v1dA18 THR 13 HB -0.04 0.08 0.17 -0.04 4.32 4.49 1v1dA18 THR 13 HG23 -0.02 0.03 0.11 -0.04 1.22 1.30 1v1dA18 PRO 14 HA -0.11 0.12 0.34 -0.51 4.44 4.28 1v1dA18 PRO 14 HB2 -0.34 0.05 -0.03 -0.04 2.28 1.92 1v1dA18 PRO 14 HB3 -0.16 0.09 0.12 -0.04 2.02 2.03 1v1dA18 PRO 14 HG2 -0.10 -0.00 0.09 -0.04 2.03 1.98 1v1dA18 PRO 14 HG3 -0.07 0.10 0.09 -0.04 2.03 2.12 1v1dA18 PRO 14 HD2 -0.05 0.06 0.27 -0.04 3.68 3.92 1v1dA18 PRO 14 HD3 -0.04 0.23 0.19 -0.04 3.65 3.99 1v1dA18 GLU 15 H -0.11 0.04 -0.56 -0.55 8.60 7.43 1v1dA18 GLU 15 HA -0.11 0.14 0.44 -0.75 4.29 4.00 1v1dA18 GLU 15 HB2 -0.05 -0.10 0.11 -0.04 2.09 2.01 1v1dA18 GLU 15 HB3 -0.04 0.07 -0.00 -0.04 1.99 1.98 1v1dA18 GLU 15 HG2 -0.09 -0.01 -0.01 -0.04 2.34 2.19 1v1dA18 GLU 15 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 1v1dA18 GLN 16 H -0.04 0.09 -0.00 -0.55 8.47 7.97 1v1dA18 GLN 16 HA -0.00 0.07 0.43 -0.75 4.36 4.11 1v1dA18 GLN 16 HB2 -0.05 -0.05 0.16 -0.04 2.15 2.17 1v1dA18 GLN 16 HB3 -0.06 0.06 -0.00 -0.04 2.02 1.98 1v1dA18 GLN 16 HG2 -0.02 0.02 0.06 -0.04 2.40 2.42 1v1dA18 GLN 16 HG3 -0.03 -0.02 0.07 -0.04 2.39 2.37 1v1dA18 GLN 16 HE21 -0.02 -0.02 0.05 -0.04 6.97 6.95 1v1dA18 GLN 16 HE22 -0.04 0.04 0.02 -0.04 7.69 7.66 1v1dA18 MET 17 H -0.03 0.64 -0.29 -0.55 8.47 8.25 1v1dA18 MET 17 HA -0.01 0.03 0.39 -0.75 4.52 4.18 1v1dA18 MET 17 HB2 0.02 0.06 -0.13 -0.04 2.15 2.05 1v1dA18 MET 17 HB3 0.13 0.00 -0.11 -0.04 2.03 2.01 1v1dA18 MET 17 HG2 -0.14 -0.05 0.04 -0.04 2.63 2.44 1v1dA18 MET 17 HG3 -0.04 0.23 -0.11 -0.04 2.56 2.59 1v1dA18 MET 17 HE3 0.18 -0.02 -0.03 -0.04 2.10 2.19 1v1dA18 HIS 18 H 0.13 0.43 -0.37 -0.55 8.41 8.05 1v1dA18 HIS 18 HA 0.04 0.01 0.43 -0.75 4.63 4.35 1v1dA18 HIS 18 HB2 0.00 0.18 0.29 -0.04 3.26 3.69 1v1dA18 HIS 18 HB3 0.01 -0.07 0.01 -0.04 3.20 3.11 1v1dA18 HIS 18 HD2 0.03 -0.10 -0.06 -0.04 6.97 6.79 1v1dA18 HIS 18 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1v1dA18 GLN 19 H 0.10 0.44 -0.17 -0.55 8.47 8.30 1v1dA18 GLN 19 HA 0.04 0.03 0.42 -0.75 4.36 4.09 1v1dA18 GLN 19 HB2 0.04 0.07 0.23 -0.04 2.15 2.45 1v1dA18 GLN 19 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 1v1dA18 GLN 19 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 1v1dA18 GLN 19 HG3 0.01 -0.03 0.02 -0.04 2.39 2.34 1v1dA18 GLN 19 HE21 -0.00 -0.01 0.13 -0.04 6.97 7.04 1v1dA18 GLN 19 HE22 0.04 0.00 0.01 -0.04 7.69 7.71 1v1dA18 TYR 20 H 0.16 0.56 0.00 -0.55 8.29 8.46 1v1dA18 TYR 20 HA 0.03 0.03 0.44 -0.75 4.56 4.30 1v1dA18 TYR 20 HB2 -0.04 0.03 0.14 -0.04 3.06 3.14 1v1dA18 TYR 20 HB3 -0.06 0.06 0.21 -0.04 2.98 3.14 1v1dA18 TYR 20 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.04 1v1dA18 TYR 20 HE2 0.15 -0.00 -0.31 -0.04 6.85 6.64 1v1dA18 ALA 21 H 0.08 0.58 -0.01 -0.55 8.40 8.51 1v1dA18 ALA 21 HA -0.35 -0.03 0.34 -0.75 4.34 3.55 1v1dA18 ALA 21 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1v1dA18 HIS 22 H 0.08 0.39 -0.69 -0.55 8.41 7.63 1v1dA18 HIS 22 HA -0.07 -0.01 0.48 -0.75 4.63 4.28 1v1dA18 HIS 22 HB2 -0.03 0.01 0.15 -0.04 3.26 3.35 1v1dA18 HIS 22 HB3 -0.01 0.21 0.31 -0.04 3.20 3.67 1v1dA18 HIS 22 HD2 0.00 0.01 -0.09 -0.04 6.97 6.84 1v1dA18 HIS 22 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1v1dA18 GLN 23 H 0.12 0.61 0.12 -0.55 8.47 8.77 1v1dA18 GLN 23 HA -0.02 0.00 0.41 -0.75 4.36 4.01 1v1dA18 GLN 23 HB2 0.07 0.13 0.22 -0.04 2.15 2.53 1v1dA18 GLN 23 HB3 0.06 -0.05 0.00 -0.04 2.02 1.99 1v1dA18 GLN 23 HG2 0.12 -0.03 0.06 -0.04 2.40 2.51 1v1dA18 GLN 23 HG3 0.19 0.04 0.08 -0.04 2.39 2.66 1v1dA18 GLN 23 HE21 0.10 0.03 -0.02 -0.04 6.97 7.04 1v1dA18 GLN 23 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.69 1v1dA18 LEU 24 H -0.21 0.67 -0.35 -0.55 8.37 7.94 1v1dA18 LEU 24 HA -0.15 -0.01 0.38 -0.75 4.35 3.81 1v1dA18 LEU 24 HB2 -0.79 0.04 -0.05 -0.04 1.64 0.80 1v1dA18 LEU 24 HB3 -0.30 0.17 0.13 -0.04 1.64 1.60 1v1dA18 LEU 24 HG -0.19 -0.03 -0.02 -0.04 1.64 1.36 1v1dA18 LEU 24 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.57 1v1dA18 LEU 24 HD23 -0.08 -0.01 -0.21 -0.04 0.89 0.55 1v1dA18 ARG 25 H -0.14 0.61 -0.08 -0.55 8.46 8.30 1v1dA18 ARG 25 HA -0.05 -0.01 0.45 -0.75 4.34 3.98 1v1dA18 ARG 25 HB2 -0.13 0.21 0.26 -0.04 1.90 2.20 1v1dA18 ARG 25 HB3 -0.10 -0.03 -0.00 -0.04 1.80 1.62 1v1dA18 ARG 25 HG2 -0.06 -0.03 0.04 -0.04 1.67 1.58 1v1dA18 ARG 25 HG3 -0.05 -0.05 0.07 -0.04 1.67 1.59 1v1dA18 ARG 25 HD2 -0.05 -0.07 0.02 -0.04 3.22 3.08 1v1dA18 ARG 25 HD3 -0.09 0.30 0.12 -0.04 3.22 3.51 1v1dA18 ARG 26 H -0.15 0.52 -0.17 -0.55 8.46 8.10 1v1dA18 ARG 26 HA -0.09 0.02 0.39 -0.75 4.34 3.90 1v1dA18 ARG 26 HB2 -0.25 0.09 0.12 -0.04 1.90 1.82 1v1dA18 ARG 26 HB3 -0.05 0.07 0.03 -0.04 1.80 1.81 1v1dA18 ARG 26 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.58 1v1dA18 ARG 26 HG3 -0.07 -0.02 0.09 -0.04 1.67 1.63 1v1dA18 ARG 26 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.03 1v1dA18 ARG 26 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 1v1dA18 TYR 27 H 0.07 0.44 -0.40 -0.55 8.29 7.85 1v1dA18 TYR 27 HA -0.03 0.04 0.49 -0.75 4.56 4.30 1v1dA18 TYR 27 HB2 -0.03 0.01 0.13 -0.04 3.06 3.13 1v1dA18 TYR 27 HB3 -0.04 0.19 0.26 -0.04 2.98 3.34 1v1dA18 TYR 27 HD2 -0.01 0.01 -0.13 -0.04 7.15 6.98 1v1dA18 TYR 27 HE2 0.01 -0.10 -0.00 -0.04 6.85 6.71 1v1dA18 ILE 28 H 0.18 0.57 0.08 -0.55 8.25 8.53 1v1dA18 ILE 28 HA 0.14 -0.01 0.40 -0.75 4.18 3.96 1v1dA18 ILE 28 HB 0.08 0.07 0.17 -0.04 1.89 2.17 1v1dA18 ILE 28 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 1v1dA18 ILE 28 HG13 0.06 -0.02 0.09 -0.04 1.21 1.30 1v1dA18 ILE 28 HG23 0.00 0.05 -0.04 -0.04 0.93 0.90 1v1dA18 ILE 28 HD13 0.07 -0.00 0.02 -0.04 0.88 0.93 1v1dA18 ASN 29 H -0.01 0.53 -0.25 -0.55 8.53 8.26 1v1dA18 ASN 29 HA -0.03 0.03 0.43 -0.75 4.76 4.44 1v1dA18 ASN 29 HB2 -0.04 0.12 0.12 -0.04 2.88 3.03 1v1dA18 ASN 29 HB3 -0.04 -0.03 -0.03 -0.04 2.79 2.65 1v1dA18 ASN 29 HD21 -0.05 0.07 -0.11 -0.04 7.03 6.89 1v1dA18 ASN 29 HD22 -0.04 -0.09 -0.02 -0.04 7.74 7.56 1v1dA18 MET 30 H -0.08 0.29 -0.37 -0.55 8.47 7.76 1v1dA18 MET 30 HA -0.07 -0.02 0.47 -0.75 4.52 4.15 1v1dA18 MET 30 HB2 -0.08 0.07 0.20 -0.04 2.15 2.29 1v1dA18 MET 30 HB3 -0.20 0.05 0.22 -0.04 2.03 2.06 1v1dA18 MET 30 HG2 -0.14 -0.06 -0.04 -0.04 2.63 2.34 1v1dA18 MET 30 HG3 -0.10 0.00 0.08 -0.04 2.56 2.51 1v1dA18 MET 30 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 1v1dA18 LEU 31 H -0.18 0.40 -0.34 -0.55 8.37 7.71 1v1dA18 LEU 31 HA -0.12 0.16 0.72 -0.75 4.35 4.36 1v1dA18 LEU 31 HB2 -0.22 0.02 0.07 -0.04 1.64 1.47 1v1dA18 LEU 31 HB3 -0.14 -0.05 0.06 -0.04 1.64 1.47 1v1dA18 LEU 31 HG -0.68 0.11 -0.06 -0.04 1.64 0.97 1v1dA18 LEU 31 HD13 -0.59 -0.03 -0.00 -0.04 0.93 0.26 1v1dA18 LEU 31 HD23 -0.19 0.01 -0.17 -0.04 0.89 0.50