============================================================================= 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 -8.473 1.132 0.233 -99.200 -91.000 HIS 18 0.900 -2.594 -2.829 -9.736 -99.200 -91.000 TYR 20 0.840 -2.666 1.083 1.109 -99.200 -91.000 HIS 22 0.900 4.966 -1.911 -5.788 -99.200 -91.000 TYR 27 0.840 5.582 -1.430 6.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1dA13 ALA 1 HA 0.07 -0.07 0.23 -0.75 4.34 3.82 1v1dA13 ALA 1 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1v1dA13 PRO 2 HA 0.06 0.11 0.46 -0.51 4.44 4.56 1v1dA13 PRO 2 HB2 0.07 0.03 -0.02 -0.04 2.28 2.33 1v1dA13 PRO 2 HB3 0.05 0.03 0.10 -0.04 2.02 2.17 1v1dA13 PRO 2 HG2 0.19 -0.05 0.12 -0.04 2.03 2.24 1v1dA13 PRO 2 HG3 0.07 0.06 0.08 -0.04 2.03 2.21 1v1dA13 PRO 2 HD2 0.20 0.05 0.21 -0.04 3.68 4.09 1v1dA13 PRO 2 HD3 0.09 0.20 0.16 -0.04 3.65 4.05 1v1dA13 LEU 3 H 0.30 0.06 -0.02 -0.55 8.37 8.17 1v1dA13 LEU 3 HA 0.11 0.23 0.73 -0.75 4.35 4.66 1v1dA13 LEU 3 HB2 0.31 -0.04 -0.02 -0.04 1.64 1.85 1v1dA13 LEU 3 HB3 0.34 0.01 0.09 -0.04 1.64 2.03 1v1dA13 LEU 3 HG 0.09 0.10 -0.20 -0.04 1.64 1.60 1v1dA13 LEU 3 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1v1dA13 LEU 3 HD23 0.09 -0.00 0.04 -0.04 0.89 0.98 1v1dA13 GLU 4 H 0.02 -0.06 -0.21 -0.55 8.60 7.81 1v1dA13 GLU 4 HA -0.77 0.08 0.46 -0.75 4.29 3.30 1v1dA13 GLU 4 HB2 -0.23 -0.10 0.11 -0.04 2.09 1.83 1v1dA13 GLU 4 HB3 -0.11 0.04 0.11 -0.04 1.99 1.99 1v1dA13 GLU 4 HG2 -0.30 0.11 0.01 -0.04 2.34 2.12 1v1dA13 GLU 4 HG3 -0.36 -0.05 0.02 -0.04 2.34 1.91 1v1dA13 PRO 5 HA 0.05 0.12 0.45 -0.51 4.44 4.55 1v1dA13 PRO 5 HB2 0.40 -0.03 0.13 -0.04 2.28 2.73 1v1dA13 PRO 5 HB3 0.12 0.05 0.07 -0.04 2.02 2.21 1v1dA13 PRO 5 HG2 0.10 -0.03 -0.07 -0.04 2.03 1.99 1v1dA13 PRO 5 HG3 0.01 0.01 -0.04 -0.04 2.03 1.97 1v1dA13 PRO 5 HD2 -0.22 0.01 0.16 -0.04 3.68 3.59 1v1dA13 PRO 5 HD3 -0.19 0.41 0.33 -0.04 3.65 4.16 1v1dA13 GLU 6 H 0.04 0.18 0.15 -0.55 8.60 8.42 1v1dA13 GLU 6 HA -0.01 0.17 0.78 -0.75 4.29 4.47 1v1dA13 GLU 6 HB2 -0.09 0.00 0.05 -0.04 2.09 2.02 1v1dA13 GLU 6 HB3 -0.03 0.09 -0.11 -0.04 1.99 1.90 1v1dA13 GLU 6 HG2 -0.11 -0.06 0.01 -0.04 2.34 2.14 1v1dA13 GLU 6 HG3 -0.08 0.01 -0.07 -0.04 2.34 2.16 1v1dA13 TYR 7 H -0.17 0.11 0.09 -0.55 8.29 7.78 1v1dA13 TYR 7 HA -1.36 0.07 0.38 -0.75 4.56 2.89 1v1dA13 TYR 7 HB2 -0.13 -0.01 0.08 -0.04 3.06 2.95 1v1dA13 TYR 7 HB3 -0.16 -0.04 -0.02 -0.04 2.98 2.72 1v1dA13 TYR 7 HD2 0.08 -0.05 -0.19 -0.04 7.15 6.95 1v1dA13 TYR 7 HE2 0.05 0.04 -0.25 -0.04 6.85 6.65 1v1dA13 PRO 8 HA -0.23 0.08 0.61 -0.51 4.44 4.39 1v1dA13 PRO 8 HB2 -0.19 -0.11 0.06 -0.04 2.28 1.99 1v1dA13 PRO 8 HB3 -0.19 0.08 0.10 -0.04 2.02 1.96 1v1dA13 PRO 8 HG2 -0.46 -0.09 0.09 -0.04 2.03 1.53 1v1dA13 PRO 8 HG3 -0.18 0.13 -0.01 -0.04 2.03 1.94 1v1dA13 PRO 8 HD2 -1.97 0.12 0.15 -0.04 3.68 1.95 1v1dA13 PRO 8 HD3 -0.80 0.13 0.23 -0.04 3.65 3.17 1v1dA13 GLY 9 H -0.09 0.21 0.12 -0.55 8.43 8.13 1v1dA13 GLY 9 HA2 -0.03 0.00 0.30 -0.51 4.01 3.77 1v1dA13 GLY 9 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1v1dA13 ASP 10 H 0.05 0.12 0.09 -0.55 8.40 8.11 1v1dA13 ASP 10 HA 0.12 0.07 0.31 -0.75 4.63 4.38 1v1dA13 ASP 10 HB2 0.04 -0.05 0.10 -0.04 2.71 2.77 1v1dA13 ASP 10 HB3 0.05 0.06 0.00 -0.04 2.70 2.77 1v1dA13 ASN 11 H 0.07 -0.10 -0.62 -0.55 8.53 7.33 1v1dA13 ASN 11 HA 0.21 0.10 0.36 -0.75 4.76 4.68 1v1dA13 ASN 11 HB2 0.12 0.20 -0.17 -0.04 2.88 2.98 1v1dA13 ASN 11 HB3 0.07 -0.09 0.06 -0.04 2.79 2.79 1v1dA13 ASN 11 HD21 0.14 0.10 0.11 -0.04 7.03 7.35 1v1dA13 ASN 11 HD22 0.12 -0.06 0.03 -0.04 7.74 7.79 1v1dA13 ALA 12 H -0.13 0.47 0.13 -0.55 8.40 8.32 1v1dA13 ALA 12 HA -0.03 0.01 0.39 -0.75 4.34 3.95 1v1dA13 ALA 12 HB3 -0.10 0.07 0.09 -0.04 1.41 1.43 1v1dA13 THR 13 H -0.02 0.01 0.18 -0.55 8.28 7.91 1v1dA13 THR 13 HA 0.00 0.29 0.60 -0.75 4.39 4.53 1v1dA13 THR 13 HB -0.02 -0.11 0.14 -0.04 4.32 4.29 1v1dA13 THR 13 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 1v1dA13 PRO 14 HA 0.04 0.11 0.34 -0.51 4.44 4.42 1v1dA13 PRO 14 HB2 -0.13 0.02 0.01 -0.04 2.28 2.15 1v1dA13 PRO 14 HB3 -0.15 0.08 0.11 -0.04 2.02 2.02 1v1dA13 PRO 14 HG2 -0.04 0.07 0.10 -0.04 2.03 2.11 1v1dA13 PRO 14 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 1v1dA13 PRO 14 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1v1dA13 PRO 14 HD3 -0.00 0.22 0.24 -0.04 3.65 4.06 1v1dA13 GLU 15 H -0.04 0.04 -0.50 -0.55 8.60 7.55 1v1dA13 GLU 15 HA -0.06 0.16 0.46 -0.75 4.29 4.10 1v1dA13 GLU 15 HB2 -0.03 -0.07 0.12 -0.04 2.09 2.06 1v1dA13 GLU 15 HB3 -0.02 0.07 0.00 -0.04 1.99 2.00 1v1dA13 GLU 15 HG2 -0.06 -0.01 -0.00 -0.04 2.34 2.23 1v1dA13 GLU 15 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 1v1dA13 GLN 16 H -0.01 0.06 0.03 -0.55 8.47 8.00 1v1dA13 GLN 16 HA 0.01 0.09 0.43 -0.75 4.36 4.13 1v1dA13 GLN 16 HB2 -0.04 -0.09 0.16 -0.04 2.15 2.15 1v1dA13 GLN 16 HB3 -0.05 0.06 0.05 -0.04 2.02 2.04 1v1dA13 GLN 16 HG2 -0.03 0.06 0.06 -0.04 2.40 2.44 1v1dA13 GLN 16 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 1v1dA13 GLN 16 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 1v1dA13 GLN 16 HE22 -0.02 0.03 0.05 -0.04 7.69 7.71 1v1dA13 MET 17 H 0.02 0.63 -0.29 -0.55 8.47 8.28 1v1dA13 MET 17 HA -0.00 0.04 0.38 -0.75 4.52 4.19 1v1dA13 MET 17 HB2 0.10 0.03 -0.12 -0.04 2.15 2.11 1v1dA13 MET 17 HB3 0.13 0.00 -0.13 -0.04 2.03 1.99 1v1dA13 MET 17 HG2 -0.07 -0.13 -0.11 -0.04 2.63 2.27 1v1dA13 MET 17 HG3 0.03 0.21 -0.38 -0.04 2.56 2.39 1v1dA13 MET 17 HE3 0.11 -0.01 0.01 -0.04 2.10 2.18 1v1dA13 HIS 18 H 0.22 0.45 -0.23 -0.55 8.41 8.29 1v1dA13 HIS 18 HA 0.04 0.02 0.38 -0.75 4.63 4.31 1v1dA13 HIS 18 HB2 0.01 0.25 0.27 -0.04 3.26 3.75 1v1dA13 HIS 18 HB3 0.02 -0.05 0.00 -0.04 3.20 3.12 1v1dA13 HIS 18 HD2 0.02 -0.09 0.03 -0.04 6.97 6.89 1v1dA13 HIS 18 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 1v1dA13 GLN 19 H 0.11 0.42 -0.31 -0.55 8.47 8.14 1v1dA13 GLN 19 HA 0.04 0.03 0.42 -0.75 4.36 4.09 1v1dA13 GLN 19 HB2 0.05 0.08 0.25 -0.04 2.15 2.49 1v1dA13 GLN 19 HB3 0.05 -0.01 0.02 -0.04 2.02 2.04 1v1dA13 GLN 19 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 1v1dA13 GLN 19 HG3 0.01 0.02 -0.06 -0.04 2.39 2.32 1v1dA13 GLN 19 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.89 1v1dA13 GLN 19 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 1v1dA13 TYR 20 H 0.15 0.59 0.03 -0.55 8.29 8.51 1v1dA13 TYR 20 HA 0.02 0.03 0.46 -0.75 4.56 4.32 1v1dA13 TYR 20 HB2 -0.05 0.02 0.16 -0.04 3.06 3.15 1v1dA13 TYR 20 HB3 -0.07 0.08 0.23 -0.04 2.98 3.17 1v1dA13 TYR 20 HD2 -0.02 -0.02 -0.01 -0.04 7.15 7.06 1v1dA13 TYR 20 HE2 0.14 -0.00 -0.37 -0.04 6.85 6.58 1v1dA13 ALA 21 H 0.06 0.62 -0.01 -0.55 8.40 8.52 1v1dA13 ALA 21 HA -0.34 -0.02 0.36 -0.75 4.34 3.59 1v1dA13 ALA 21 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1v1dA13 HIS 22 H 0.07 0.29 -0.78 -0.55 8.41 7.44 1v1dA13 HIS 22 HA -0.06 0.01 0.54 -0.75 4.63 4.37 1v1dA13 HIS 22 HB2 -0.01 0.03 0.15 -0.04 3.26 3.39 1v1dA13 HIS 22 HB3 0.00 0.18 0.32 -0.04 3.20 3.66 1v1dA13 HIS 22 HD2 0.01 0.01 -0.14 -0.04 6.97 6.80 1v1dA13 HIS 22 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1v1dA13 GLN 23 H 0.14 0.59 0.17 -0.55 8.47 8.82 1v1dA13 GLN 23 HA 0.03 0.02 0.46 -0.75 4.36 4.12 1v1dA13 GLN 23 HB2 0.12 0.11 0.22 -0.04 2.15 2.56 1v1dA13 GLN 23 HB3 0.06 0.05 0.02 -0.04 2.02 2.11 1v1dA13 GLN 23 HG2 0.10 0.03 0.06 -0.04 2.40 2.55 1v1dA13 GLN 23 HG3 0.15 -0.04 0.07 -0.04 2.39 2.53 1v1dA13 GLN 23 HE21 0.12 -0.01 0.03 -0.04 6.97 7.06 1v1dA13 GLN 23 HE22 0.06 -0.03 0.01 -0.04 7.69 7.69 1v1dA13 LEU 24 H -0.18 0.72 -0.10 -0.55 8.37 8.27 1v1dA13 LEU 24 HA -0.11 0.07 0.44 -0.75 4.35 3.99 1v1dA13 LEU 24 HB2 -0.78 0.03 0.01 -0.04 1.64 0.85 1v1dA13 LEU 24 HB3 -0.50 -0.02 0.06 -0.04 1.64 1.13 1v1dA13 LEU 24 HG -0.15 -0.04 -0.20 -0.04 1.64 1.20 1v1dA13 LEU 24 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1v1dA13 LEU 24 HD23 -0.25 -0.01 -0.11 -0.04 0.89 0.48 1v1dA13 ARG 25 H -0.16 0.47 -0.20 -0.55 8.46 8.01 1v1dA13 ARG 25 HA -0.06 -0.02 0.39 -0.75 4.34 3.90 1v1dA13 ARG 25 HB2 -0.13 0.23 0.30 -0.04 1.90 2.25 1v1dA13 ARG 25 HB3 -0.09 -0.07 0.03 -0.04 1.80 1.62 1v1dA13 ARG 25 HG2 -0.10 -0.10 0.13 -0.04 1.67 1.56 1v1dA13 ARG 25 HG3 -0.09 0.01 0.10 -0.04 1.67 1.66 1v1dA13 ARG 25 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.12 1v1dA13 ARG 25 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 1v1dA13 ARG 26 H -0.13 0.56 -0.23 -0.55 8.46 8.10 1v1dA13 ARG 26 HA -0.08 0.01 0.42 -0.75 4.34 3.93 1v1dA13 ARG 26 HB2 -0.24 0.22 0.16 -0.04 1.90 2.00 1v1dA13 ARG 26 HB3 -0.07 0.05 -0.00 -0.04 1.80 1.75 1v1dA13 ARG 26 HG2 -0.07 -0.02 -0.00 -0.04 1.67 1.54 1v1dA13 ARG 26 HG3 -0.10 -0.03 0.06 -0.04 1.67 1.56 1v1dA13 ARG 26 HD2 -0.22 -0.01 0.00 -0.04 3.22 2.95 1v1dA13 ARG 26 HD3 -0.23 0.02 -0.02 -0.04 3.22 2.95 1v1dA13 TYR 27 H 0.07 0.42 -0.38 -0.55 8.29 7.85 1v1dA13 TYR 27 HA -0.03 -0.01 0.42 -0.75 4.56 4.19 1v1dA13 TYR 27 HB2 -0.03 0.14 0.16 -0.04 3.06 3.29 1v1dA13 TYR 27 HB3 -0.04 0.17 0.25 -0.04 2.98 3.31 1v1dA13 TYR 27 HD2 -0.01 0.08 -0.31 -0.04 7.15 6.88 1v1dA13 TYR 27 HE2 0.01 -0.16 -0.08 -0.04 6.85 6.58 1v1dA13 ILE 28 H 0.14 0.55 -0.07 -0.55 8.25 8.32 1v1dA13 ILE 28 HA 0.10 0.02 0.56 -0.75 4.18 4.11 1v1dA13 ILE 28 HB 0.03 0.04 -0.06 -0.04 1.89 1.85 1v1dA13 ILE 28 HG12 0.04 0.22 0.13 -0.04 1.49 1.84 1v1dA13 ILE 28 HG13 0.02 -0.08 -0.02 -0.04 1.21 1.10 1v1dA13 ILE 28 HG23 0.08 -0.02 0.03 -0.04 0.93 0.98 1v1dA13 ILE 28 HD13 0.16 -0.03 0.00 -0.04 0.88 0.97 1v1dA13 ASN 29 H -0.01 0.52 -0.16 -0.55 8.53 8.34 1v1dA13 ASN 29 HA -0.02 -0.00 0.38 -0.75 4.76 4.36 1v1dA13 ASN 29 HB2 -0.05 0.08 0.22 -0.04 2.88 3.09 1v1dA13 ASN 29 HB3 -0.04 -0.05 -0.04 -0.04 2.79 2.62 1v1dA13 ASN 29 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.93 1v1dA13 ASN 29 HD22 -0.03 -0.06 -0.01 -0.04 7.74 7.60 1v1dA13 MET 30 H -0.06 0.37 -0.38 -0.55 8.47 7.86 1v1dA13 MET 30 HA -0.05 0.07 0.64 -0.75 4.52 4.43 1v1dA13 MET 30 HB2 -0.08 -0.08 0.03 -0.04 2.15 1.98 1v1dA13 MET 30 HB3 -0.07 -0.02 0.08 -0.04 2.03 1.97 1v1dA13 MET 30 HG2 -0.15 0.24 0.25 -0.04 2.63 2.92 1v1dA13 MET 30 HG3 -0.20 -0.02 -0.05 -0.04 2.56 2.26 1v1dA13 MET 30 HE3 -0.25 -0.01 -0.01 -0.04 2.10 1.79 1v1dA13 LEU 31 H -0.14 0.39 -0.12 -0.55 8.37 7.96 1v1dA13 LEU 31 HA -0.10 0.06 0.39 -0.75 4.35 3.95 1v1dA13 LEU 31 HB2 -0.15 0.11 0.18 -0.04 1.64 1.74 1v1dA13 LEU 31 HB3 -0.09 -0.08 0.09 -0.04 1.64 1.51 1v1dA13 LEU 31 HG -0.46 0.09 0.08 -0.04 1.64 1.31 1v1dA13 LEU 31 HD13 -0.81 -0.04 0.01 -0.04 0.93 0.05 1v1dA13 LEU 31 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64