============================================================================= 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 -8.166 1.285 0.087 -99.200 -91.000 HIS 18 0.900 -0.590 -2.548 -9.740 -99.200 -91.000 TYR 20 0.840 -3.223 0.269 0.161 -99.200 -91.000 HIS 22 0.900 4.949 -1.960 -5.745 -99.200 -91.000 TYR 27 0.840 3.602 -1.765 6.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1dA14 ALA 1 HA 0.11 0.01 0.13 -0.75 4.34 3.84 1v1dA14 ALA 1 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1v1dA14 PRO 2 HA 0.08 0.05 0.37 -0.51 4.44 4.43 1v1dA14 PRO 2 HB2 0.14 0.07 0.21 -0.04 2.28 2.66 1v1dA14 PRO 2 HB3 0.05 0.01 0.09 -0.04 2.02 2.14 1v1dA14 PRO 2 HG2 -0.01 0.00 0.06 -0.04 2.03 2.05 1v1dA14 PRO 2 HG3 0.04 0.03 0.04 -0.04 2.03 2.09 1v1dA14 PRO 2 HD2 0.31 0.07 0.01 -0.04 3.68 4.03 1v1dA14 PRO 2 HD3 0.10 0.20 0.12 -0.04 3.65 4.03 1v1dA14 LEU 3 H 0.07 0.80 -0.02 -0.55 8.37 8.67 1v1dA14 LEU 3 HA -0.00 -0.05 0.33 -0.75 4.35 3.88 1v1dA14 LEU 3 HB2 0.09 0.21 0.17 -0.04 1.64 2.07 1v1dA14 LEU 3 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.56 1v1dA14 LEU 3 HG 0.05 -0.06 -0.29 -0.04 1.64 1.31 1v1dA14 LEU 3 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1v1dA14 LEU 3 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1v1dA14 GLU 4 H -0.11 0.15 0.01 -0.55 8.60 8.10 1v1dA14 GLU 4 HA -0.74 0.29 0.86 -0.75 4.29 3.95 1v1dA14 GLU 4 HB2 -0.44 0.03 -0.22 -0.04 2.09 1.41 1v1dA14 GLU 4 HB3 -0.19 -0.03 -0.01 -0.04 1.99 1.73 1v1dA14 GLU 4 HG2 -0.54 -0.03 0.04 -0.04 2.34 1.76 1v1dA14 GLU 4 HG3 -0.58 0.05 -0.05 -0.04 2.34 1.72 1v1dA14 PRO 5 HA 0.01 0.13 0.53 -0.51 4.44 4.60 1v1dA14 PRO 5 HB2 0.31 -0.04 -0.12 -0.04 2.28 2.39 1v1dA14 PRO 5 HB3 0.08 0.04 -0.03 -0.04 2.02 2.07 1v1dA14 PRO 5 HG2 0.27 0.03 -0.14 -0.04 2.03 2.15 1v1dA14 PRO 5 HG3 0.00 0.07 -0.14 -0.04 2.03 1.92 1v1dA14 PRO 5 HD2 -0.21 0.06 0.15 -0.04 3.68 3.64 1v1dA14 PRO 5 HD3 -0.21 0.32 0.05 -0.04 3.65 3.77 1v1dA14 GLU 6 H 0.06 0.15 -0.11 -0.55 8.60 8.14 1v1dA14 GLU 6 HA 0.09 0.02 0.31 -0.75 4.29 3.96 1v1dA14 GLU 6 HB2 -0.00 0.08 -0.52 -0.04 2.09 1.61 1v1dA14 GLU 6 HB3 -0.00 0.03 0.23 -0.04 1.99 2.21 1v1dA14 GLU 6 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 1v1dA14 GLU 6 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.20 1v1dA14 TYR 7 H -0.11 0.57 0.18 -0.55 8.29 8.38 1v1dA14 TYR 7 HA -1.92 0.00 0.26 -0.75 4.56 2.15 1v1dA14 TYR 7 HB2 -0.32 0.26 -0.01 -0.04 3.06 2.95 1v1dA14 TYR 7 HB3 -0.24 -0.07 -0.20 -0.04 2.98 2.43 1v1dA14 TYR 7 HD2 -0.26 -0.01 -0.16 -0.04 7.15 6.68 1v1dA14 TYR 7 HE2 0.01 0.01 -0.21 -0.04 6.85 6.62 1v1dA14 PRO 8 HA -0.21 0.10 0.67 -0.51 4.44 4.48 1v1dA14 PRO 8 HB2 -0.22 -0.08 0.03 -0.04 2.28 1.98 1v1dA14 PRO 8 HB3 -0.19 0.06 0.03 -0.04 2.02 1.88 1v1dA14 PRO 8 HG2 -0.55 -0.06 0.08 -0.04 2.03 1.46 1v1dA14 PRO 8 HG3 -0.24 0.06 -0.05 -0.04 2.03 1.75 1v1dA14 PRO 8 HD2 -2.72 0.18 0.14 -0.04 3.68 1.24 1v1dA14 PRO 8 HD3 -1.69 0.09 0.14 -0.04 3.65 2.14 1v1dA14 GLY 9 H -0.08 0.20 0.14 -0.55 8.43 8.14 1v1dA14 GLY 9 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.76 1v1dA14 GLY 9 HA3 0.00 0.05 0.34 -0.51 4.01 3.90 1v1dA14 ASP 10 H 0.04 0.11 0.10 -0.55 8.40 8.10 1v1dA14 ASP 10 HA 0.08 0.08 0.32 -0.75 4.63 4.36 1v1dA14 ASP 10 HB2 0.03 0.01 0.02 -0.04 2.71 2.74 1v1dA14 ASP 10 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 1v1dA14 ASN 11 H 0.07 -0.10 -0.59 -0.55 8.53 7.36 1v1dA14 ASN 11 HA 0.23 0.10 0.37 -0.75 4.76 4.71 1v1dA14 ASN 11 HB2 0.09 0.18 -0.22 -0.04 2.88 2.89 1v1dA14 ASN 11 HB3 0.06 -0.09 0.06 -0.04 2.79 2.78 1v1dA14 ASN 11 HD21 0.12 0.14 0.14 -0.04 7.03 7.40 1v1dA14 ASN 11 HD22 0.11 -0.06 0.03 -0.04 7.74 7.78 1v1dA14 ALA 12 H -0.12 0.41 0.12 -0.55 8.40 8.27 1v1dA14 ALA 12 HA -0.03 0.02 0.43 -0.75 4.34 4.01 1v1dA14 ALA 12 HB3 -0.11 0.06 0.07 -0.04 1.41 1.38 1v1dA14 THR 13 H -0.02 0.04 0.17 -0.55 8.28 7.93 1v1dA14 THR 13 HA 0.01 0.25 0.47 -0.75 4.39 4.36 1v1dA14 THR 13 HB -0.00 -0.10 0.12 -0.04 4.32 4.30 1v1dA14 THR 13 HG23 -0.00 0.04 0.09 -0.04 1.22 1.31 1v1dA14 PRO 14 HA 0.05 0.14 0.36 -0.51 4.44 4.47 1v1dA14 PRO 14 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.27 1v1dA14 PRO 14 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 1v1dA14 PRO 14 HG2 -0.00 -0.03 0.12 -0.04 2.03 2.08 1v1dA14 PRO 14 HG3 0.00 0.11 0.10 -0.04 2.03 2.21 1v1dA14 PRO 14 HD2 0.01 0.07 0.27 -0.04 3.68 3.98 1v1dA14 PRO 14 HD3 0.02 0.23 0.20 -0.04 3.65 4.05 1v1dA14 GLU 15 H 0.00 0.11 -0.22 -0.55 8.60 7.94 1v1dA14 GLU 15 HA 0.00 0.14 0.42 -0.75 4.29 4.10 1v1dA14 GLU 15 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 1v1dA14 GLU 15 HB3 -0.00 0.00 -0.00 -0.04 1.99 1.95 1v1dA14 GLU 15 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1v1dA14 GLU 15 HG3 -0.03 0.03 0.02 -0.04 2.34 2.31 1v1dA14 GLN 16 H 0.01 0.03 -0.19 -0.55 8.47 7.77 1v1dA14 GLN 16 HA 0.01 0.08 0.40 -0.75 4.36 4.10 1v1dA14 GLN 16 HB2 -0.02 -0.06 0.16 -0.04 2.15 2.18 1v1dA14 GLN 16 HB3 -0.06 0.06 -0.01 -0.04 2.02 1.97 1v1dA14 GLN 16 HG2 -0.03 0.06 0.05 -0.04 2.40 2.44 1v1dA14 GLN 16 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.37 1v1dA14 GLN 16 HE21 -0.05 0.03 0.00 -0.04 6.97 6.92 1v1dA14 GLN 16 HE22 -0.03 0.03 0.02 -0.04 7.69 7.67 1v1dA14 MET 17 H 0.01 0.73 -0.17 -0.55 8.47 8.49 1v1dA14 MET 17 HA 0.01 0.00 0.38 -0.75 4.52 4.16 1v1dA14 MET 17 HB2 0.10 -0.01 0.02 -0.04 2.15 2.22 1v1dA14 MET 17 HB3 0.01 0.09 -0.03 -0.04 2.03 2.06 1v1dA14 MET 17 HG2 0.06 -0.01 0.09 -0.04 2.63 2.73 1v1dA14 MET 17 HG3 0.12 0.07 -0.09 -0.04 2.56 2.63 1v1dA14 MET 17 HE3 0.12 -0.00 -0.05 -0.04 2.10 2.13 1v1dA14 HIS 18 H 0.15 0.39 -0.43 -0.55 8.41 7.98 1v1dA14 HIS 18 HA 0.04 0.01 0.38 -0.75 4.63 4.31 1v1dA14 HIS 18 HB2 0.02 0.24 0.20 -0.04 3.26 3.68 1v1dA14 HIS 18 HB3 0.00 0.05 0.10 -0.04 3.20 3.31 1v1dA14 HIS 18 HD2 0.03 -0.00 0.00 -0.04 6.97 6.95 1v1dA14 HIS 18 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 1v1dA14 GLN 19 H 0.11 0.47 -0.16 -0.55 8.47 8.34 1v1dA14 GLN 19 HA 0.01 0.02 0.41 -0.75 4.36 4.05 1v1dA14 GLN 19 HB2 0.04 0.14 0.24 -0.04 2.15 2.53 1v1dA14 GLN 19 HB3 0.03 -0.03 0.02 -0.04 2.02 1.99 1v1dA14 GLN 19 HG2 -0.00 -0.03 0.04 -0.04 2.40 2.37 1v1dA14 GLN 19 HG3 0.04 0.19 0.08 -0.04 2.39 2.65 1v1dA14 GLN 19 HE21 0.01 0.03 0.05 -0.04 6.97 7.02 1v1dA14 GLN 19 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1v1dA14 TYR 20 H 0.13 0.52 -0.06 -0.55 8.29 8.33 1v1dA14 TYR 20 HA -0.01 0.03 0.40 -0.75 4.56 4.23 1v1dA14 TYR 20 HB2 -0.09 -0.02 0.00 -0.04 3.06 2.92 1v1dA14 TYR 20 HB3 -0.12 0.09 0.17 -0.04 2.98 3.08 1v1dA14 TYR 20 HD2 -0.05 -0.02 -0.11 -0.04 7.15 6.93 1v1dA14 TYR 20 HE2 0.17 -0.05 -0.26 -0.04 6.85 6.68 1v1dA14 ALA 21 H 0.00 0.61 0.07 -0.55 8.40 8.53 1v1dA14 ALA 21 HA -0.70 -0.01 0.33 -0.75 4.34 3.20 1v1dA14 ALA 21 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1v1dA14 HIS 22 H -0.07 0.36 -0.82 -0.55 8.41 7.34 1v1dA14 HIS 22 HA -0.16 -0.01 0.50 -0.75 4.63 4.20 1v1dA14 HIS 22 HB2 -0.21 0.00 0.13 -0.04 3.26 3.14 1v1dA14 HIS 22 HB3 -0.09 0.23 0.27 -0.04 3.20 3.57 1v1dA14 HIS 22 HD2 -0.03 0.03 -0.15 -0.04 6.97 6.78 1v1dA14 HIS 22 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1v1dA14 GLN 23 H 0.06 0.59 0.16 -0.55 8.47 8.73 1v1dA14 GLN 23 HA 0.01 -0.00 0.43 -0.75 4.36 4.05 1v1dA14 GLN 23 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 1v1dA14 GLN 23 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1v1dA14 GLN 23 HG2 0.11 -0.05 0.05 -0.04 2.40 2.47 1v1dA14 GLN 23 HG3 0.16 0.16 0.18 -0.04 2.39 2.86 1v1dA14 GLN 23 HE21 0.04 0.02 -0.05 -0.04 6.97 6.94 1v1dA14 GLN 23 HE22 0.04 -0.04 -0.06 -0.04 7.69 7.59 1v1dA14 LEU 24 H -0.24 0.66 -0.37 -0.55 8.37 7.88 1v1dA14 LEU 24 HA -0.01 0.02 0.42 -0.75 4.35 4.02 1v1dA14 LEU 24 HB2 -0.67 -0.05 -0.07 -0.04 1.64 0.81 1v1dA14 LEU 24 HB3 -0.37 0.19 0.14 -0.04 1.64 1.55 1v1dA14 LEU 24 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 1v1dA14 LEU 24 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.83 1v1dA14 LEU 24 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.60 1v1dA14 ARG 25 H -0.16 0.56 -0.08 -0.55 8.46 8.22 1v1dA14 ARG 25 HA -0.07 0.00 0.46 -0.75 4.34 3.98 1v1dA14 ARG 25 HB2 -0.17 0.19 0.29 -0.04 1.90 2.17 1v1dA14 ARG 25 HB3 -0.15 -0.01 0.03 -0.04 1.80 1.63 1v1dA14 ARG 25 HG2 -0.07 -0.03 0.09 -0.04 1.67 1.62 1v1dA14 ARG 25 HG3 -0.09 0.00 0.07 -0.04 1.67 1.61 1v1dA14 ARG 25 HD2 -0.09 0.01 0.00 -0.04 3.22 3.10 1v1dA14 ARG 25 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.11 1v1dA14 ARG 26 H -0.17 0.52 -0.08 -0.55 8.46 8.18 1v1dA14 ARG 26 HA -0.09 0.01 0.41 -0.75 4.34 3.91 1v1dA14 ARG 26 HB2 -0.22 -0.00 0.11 -0.04 1.90 1.75 1v1dA14 ARG 26 HB3 -0.05 0.10 0.09 -0.04 1.80 1.90 1v1dA14 ARG 26 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.62 1v1dA14 ARG 26 HG3 -0.05 -0.03 0.07 -0.04 1.67 1.61 1v1dA14 ARG 26 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1v1dA14 ARG 26 HD3 0.02 0.00 -0.01 -0.04 3.22 3.20 1v1dA14 TYR 27 H 0.07 0.37 -0.43 -0.55 8.29 7.75 1v1dA14 TYR 27 HA -0.03 0.08 0.53 -0.75 4.56 4.39 1v1dA14 TYR 27 HB2 -0.02 0.07 0.22 -0.04 3.06 3.29 1v1dA14 TYR 27 HB3 -0.05 0.06 0.35 -0.04 2.98 3.31 1v1dA14 TYR 27 HD2 -0.01 0.21 0.08 -0.04 7.15 7.39 1v1dA14 TYR 27 HE2 0.01 -0.09 -0.21 -0.04 6.85 6.52 1v1dA14 ILE 28 H 0.00 0.64 0.08 -0.55 8.25 8.42 1v1dA14 ILE 28 HA -0.39 -0.01 0.38 -0.75 4.18 3.40 1v1dA14 ILE 28 HB -0.03 0.07 0.18 -0.04 1.89 2.07 1v1dA14 ILE 28 HG12 -0.05 -0.05 -0.00 -0.04 1.49 1.35 1v1dA14 ILE 28 HG13 -0.12 0.04 0.09 -0.04 1.21 1.17 1v1dA14 ILE 28 HG23 -0.06 0.04 -0.05 -0.04 0.93 0.82 1v1dA14 ILE 28 HD13 0.01 -0.03 0.02 -0.04 0.88 0.84 1v1dA14 ASN 29 H -0.09 0.43 -0.29 -0.55 8.53 8.03 1v1dA14 ASN 29 HA -0.07 -0.00 0.39 -0.75 4.76 4.32 1v1dA14 ASN 29 HB2 -0.07 0.10 0.14 -0.04 2.88 3.01 1v1dA14 ASN 29 HB3 -0.05 -0.06 -0.03 -0.04 2.79 2.61 1v1dA14 ASN 29 HD21 -0.07 0.03 -0.10 -0.04 7.03 6.85 1v1dA14 ASN 29 HD22 -0.05 -0.10 -0.02 -0.04 7.74 7.53 1v1dA14 MET 30 H -0.10 0.33 -0.34 -0.55 8.47 7.81 1v1dA14 MET 30 HA -0.05 -0.07 0.50 -0.75 4.52 4.15 1v1dA14 MET 30 HB2 -0.02 0.28 0.30 -0.04 2.15 2.67 1v1dA14 MET 30 HB3 -0.05 -0.01 0.20 -0.04 2.03 2.13 1v1dA14 MET 30 HG2 -0.01 -0.08 0.00 -0.04 2.63 2.51 1v1dA14 MET 30 HG3 -0.01 -0.07 0.07 -0.04 2.56 2.51 1v1dA14 MET 30 HE3 0.03 -0.03 -0.02 -0.04 2.10 2.05 1v1dA14 LEU 31 H -0.24 0.57 0.04 -0.55 8.37 8.19 1v1dA14 LEU 31 HA -0.09 0.00 0.23 -0.75 4.35 3.74 1v1dA14 LEU 31 HB2 -0.15 -0.08 0.07 -0.04 1.64 1.45 1v1dA14 LEU 31 HB3 -0.31 0.01 0.09 -0.04 1.64 1.40 1v1dA14 LEU 31 HG -0.32 0.31 0.10 -0.04 1.64 1.69 1v1dA14 LEU 31 HD13 -0.15 -0.04 0.03 -0.04 0.93 0.73 1v1dA14 LEU 31 HD23 -1.06 0.01 -0.15 -0.04 0.89 -0.35