============================================================================= 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 -8.774 1.303 0.064 -99.200 -91.000 HIS 18 0.900 -2.161 -2.831 -9.334 -99.200 -91.000 TYR 20 0.840 -3.389 1.106 0.941 -99.200 -91.000 HIS 22 0.900 4.871 -1.784 -4.902 -99.200 -91.000 TYR 27 0.840 5.745 -2.331 7.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1dA1 ALA 1 HA -0.02 0.00 0.14 -0.75 4.34 3.71 1v1dA1 ALA 1 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.37 1v1dA1 PRO 2 HA -0.13 0.07 0.53 -0.51 4.44 4.39 1v1dA1 PRO 2 HB2 -0.05 0.03 0.10 -0.04 2.28 2.33 1v1dA1 PRO 2 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.01 1v1dA1 PRO 2 HG2 0.04 0.03 0.17 -0.04 2.03 2.23 1v1dA1 PRO 2 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1v1dA1 PRO 2 HD2 -0.00 0.05 0.08 -0.04 3.68 3.76 1v1dA1 PRO 2 HD3 -0.01 0.17 0.12 -0.04 3.65 3.89 1v1dA1 LEU 3 H -0.30 0.23 -0.04 -0.55 8.37 7.71 1v1dA1 LEU 3 HA -2.60 0.23 0.89 -0.75 4.35 2.11 1v1dA1 LEU 3 HB2 -0.17 -0.05 0.12 -0.04 1.64 1.50 1v1dA1 LEU 3 HB3 -0.22 0.06 -0.13 -0.04 1.64 1.30 1v1dA1 LEU 3 HG -0.16 0.11 0.04 -0.04 1.64 1.59 1v1dA1 LEU 3 HD13 -0.03 0.00 0.04 -0.04 0.93 0.90 1v1dA1 LEU 3 HD23 -0.08 -0.02 -0.33 -0.04 0.89 0.42 1v1dA1 GLU 4 H -0.14 0.10 0.10 -0.55 8.60 8.12 1v1dA1 GLU 4 HA 0.01 0.13 0.64 -0.75 4.29 4.32 1v1dA1 GLU 4 HB2 0.02 -0.06 0.19 -0.04 2.09 2.19 1v1dA1 GLU 4 HB3 0.04 0.09 0.10 -0.04 1.99 2.18 1v1dA1 GLU 4 HG2 0.11 0.02 0.02 -0.04 2.34 2.44 1v1dA1 GLU 4 HG3 0.07 -0.04 0.03 -0.04 2.34 2.36 1v1dA1 PRO 5 HA 0.06 0.08 0.30 -0.51 4.44 4.38 1v1dA1 PRO 5 HB2 0.37 -0.02 0.01 -0.04 2.28 2.60 1v1dA1 PRO 5 HB3 0.13 0.02 0.11 -0.04 2.02 2.24 1v1dA1 PRO 5 HG2 -0.15 0.01 -0.04 -0.04 2.03 1.81 1v1dA1 PRO 5 HG3 -0.02 0.10 -0.06 -0.04 2.03 2.01 1v1dA1 PRO 5 HD2 0.02 0.01 0.12 -0.04 3.68 3.79 1v1dA1 PRO 5 HD3 -0.02 0.47 0.40 -0.04 3.65 4.47 1v1dA1 GLU 6 H 0.28 0.17 0.09 -0.55 8.60 8.59 1v1dA1 GLU 6 HA 0.10 0.14 0.83 -0.75 4.29 4.61 1v1dA1 GLU 6 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 1v1dA1 GLU 6 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 1v1dA1 GLU 6 HG2 0.04 0.14 -0.03 -0.04 2.34 2.45 1v1dA1 GLU 6 HG3 0.04 -0.01 -0.25 -0.04 2.34 2.08 1v1dA1 TYR 7 H -0.09 0.13 0.05 -0.55 8.29 7.83 1v1dA1 TYR 7 HA -1.91 0.05 0.33 -0.75 4.56 2.28 1v1dA1 TYR 7 HB2 -0.22 -0.01 0.07 -0.04 3.06 2.87 1v1dA1 TYR 7 HB3 -0.20 -0.04 -0.03 -0.04 2.98 2.66 1v1dA1 TYR 7 HD2 -0.00 -0.06 -0.22 -0.04 7.15 6.82 1v1dA1 TYR 7 HE2 0.04 0.04 -0.17 -0.04 6.85 6.72 1v1dA1 PRO 8 HA -0.20 0.10 0.60 -0.51 4.44 4.43 1v1dA1 PRO 8 HB2 -0.18 -0.12 0.06 -0.04 2.28 2.00 1v1dA1 PRO 8 HB3 -0.18 0.08 0.06 -0.04 2.02 1.94 1v1dA1 PRO 8 HG2 -0.46 -0.04 0.10 -0.04 2.03 1.58 1v1dA1 PRO 8 HG3 -0.20 0.09 -0.04 -0.04 2.03 1.84 1v1dA1 PRO 8 HD2 -1.98 0.13 0.14 -0.04 3.68 1.93 1v1dA1 PRO 8 HD3 -1.24 0.11 0.21 -0.04 3.65 2.68 1v1dA1 GLY 9 H -0.07 0.25 0.11 -0.55 8.43 8.18 1v1dA1 GLY 9 HA2 -0.01 0.01 0.30 -0.51 4.01 3.79 1v1dA1 GLY 9 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 1v1dA1 ASP 10 H 0.05 0.12 0.09 -0.55 8.40 8.12 1v1dA1 ASP 10 HA 0.11 0.07 0.31 -0.75 4.63 4.36 1v1dA1 ASP 10 HB2 0.04 -0.05 0.13 -0.04 2.71 2.78 1v1dA1 ASP 10 HB3 0.05 0.06 -0.06 -0.04 2.70 2.71 1v1dA1 ASN 11 H 0.07 -0.11 -0.65 -0.55 8.53 7.29 1v1dA1 ASN 11 HA 0.14 0.12 0.36 -0.75 4.76 4.64 1v1dA1 ASN 11 HB2 0.10 0.22 -0.02 -0.04 2.88 3.14 1v1dA1 ASN 11 HB3 0.05 -0.10 -0.02 -0.04 2.79 2.68 1v1dA1 ASN 11 HD21 0.04 -0.03 -0.00 -0.04 7.03 7.00 1v1dA1 ASN 11 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 1v1dA1 ALA 12 H -0.10 0.54 0.14 -0.55 8.40 8.44 1v1dA1 ALA 12 HA -0.02 0.00 0.42 -0.75 4.34 3.99 1v1dA1 ALA 12 HB3 -0.09 0.01 0.07 -0.04 1.41 1.35 1v1dA1 THR 13 H -0.02 0.06 0.18 -0.55 8.28 7.94 1v1dA1 THR 13 HA -0.00 0.22 0.43 -0.75 4.39 4.28 1v1dA1 THR 13 HB -0.01 0.11 0.17 -0.04 4.32 4.55 1v1dA1 THR 13 HG23 -0.02 -0.02 0.14 -0.04 1.22 1.28 1v1dA1 PRO 14 HA 0.07 0.12 0.34 -0.51 4.44 4.46 1v1dA1 PRO 14 HB2 -0.06 0.01 0.02 -0.04 2.28 2.20 1v1dA1 PRO 14 HB3 -0.02 0.08 0.10 -0.04 2.02 2.15 1v1dA1 PRO 14 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 1v1dA1 PRO 14 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 1v1dA1 PRO 14 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 1v1dA1 PRO 14 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 1v1dA1 GLU 15 H -0.02 0.04 -0.56 -0.55 8.60 7.51 1v1dA1 GLU 15 HA -0.04 0.14 0.45 -0.75 4.29 4.09 1v1dA1 GLU 15 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 1v1dA1 GLU 15 HB3 -0.02 -0.08 0.10 -0.04 1.99 1.95 1v1dA1 GLU 15 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.23 1v1dA1 GLU 15 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 1v1dA1 GLN 16 H -0.01 0.09 -0.00 -0.55 8.47 8.00 1v1dA1 GLN 16 HA 0.01 0.07 0.43 -0.75 4.36 4.11 1v1dA1 GLN 16 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 1v1dA1 GLN 16 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 1v1dA1 GLN 16 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.37 1v1dA1 GLN 16 HG3 -0.02 0.01 0.06 -0.04 2.39 2.40 1v1dA1 GLN 16 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.82 1v1dA1 GLN 16 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 1v1dA1 MET 17 H 0.01 0.62 -0.30 -0.55 8.47 8.26 1v1dA1 MET 17 HA -0.04 0.03 0.40 -0.75 4.52 4.16 1v1dA1 MET 17 HB2 0.02 0.17 -0.17 -0.04 2.15 2.13 1v1dA1 MET 17 HB3 0.10 0.03 -0.11 -0.04 2.03 2.01 1v1dA1 MET 17 HG2 -0.17 -0.06 0.07 -0.04 2.63 2.43 1v1dA1 MET 17 HG3 -0.10 0.07 -0.04 -0.04 2.56 2.45 1v1dA1 MET 17 HE3 0.13 -0.01 -0.05 -0.04 2.10 2.13 1v1dA1 HIS 18 H 0.19 0.39 -0.38 -0.55 8.41 8.06 1v1dA1 HIS 18 HA 0.05 0.01 0.43 -0.75 4.63 4.37 1v1dA1 HIS 18 HB2 0.01 0.24 0.32 -0.04 3.26 3.80 1v1dA1 HIS 18 HB3 0.02 -0.05 -0.01 -0.04 3.20 3.12 1v1dA1 HIS 18 HD2 0.03 -0.01 0.04 -0.04 6.97 6.98 1v1dA1 HIS 18 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 1v1dA1 GLN 19 H 0.11 0.46 -0.13 -0.55 8.47 8.36 1v1dA1 GLN 19 HA 0.00 0.03 0.41 -0.75 4.36 4.05 1v1dA1 GLN 19 HB2 0.04 0.08 0.23 -0.04 2.15 2.46 1v1dA1 GLN 19 HB3 0.03 -0.01 0.00 -0.04 2.02 2.00 1v1dA1 GLN 19 HG2 -0.05 -0.01 0.05 -0.04 2.40 2.34 1v1dA1 GLN 19 HG3 -0.00 0.02 0.01 -0.04 2.39 2.38 1v1dA1 GLN 19 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 1v1dA1 GLN 19 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.62 1v1dA1 TYR 20 H 0.15 0.54 -0.08 -0.55 8.29 8.34 1v1dA1 TYR 20 HA 0.01 0.03 0.44 -0.75 4.56 4.29 1v1dA1 TYR 20 HB2 -0.05 0.04 0.12 -0.04 3.06 3.13 1v1dA1 TYR 20 HB3 -0.08 0.08 0.22 -0.04 2.98 3.16 1v1dA1 TYR 20 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.04 1v1dA1 TYR 20 HE2 0.19 -0.01 -0.34 -0.04 6.85 6.65 1v1dA1 ALA 21 H 0.08 0.60 0.02 -0.55 8.40 8.56 1v1dA1 ALA 21 HA -0.41 -0.02 0.37 -0.75 4.34 3.53 1v1dA1 ALA 21 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1v1dA1 HIS 22 H 0.05 0.42 -0.61 -0.55 8.41 7.73 1v1dA1 HIS 22 HA -0.07 -0.02 0.45 -0.75 4.63 4.23 1v1dA1 HIS 22 HB2 -0.02 0.00 0.12 -0.04 3.26 3.32 1v1dA1 HIS 22 HB3 -0.01 0.16 0.27 -0.04 3.20 3.58 1v1dA1 HIS 22 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 1v1dA1 HIS 22 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 1v1dA1 GLN 23 H 0.10 0.59 0.02 -0.55 8.47 8.63 1v1dA1 GLN 23 HA 0.11 0.00 0.45 -0.75 4.36 4.17 1v1dA1 GLN 23 HB2 0.04 0.14 0.25 -0.04 2.15 2.54 1v1dA1 GLN 23 HB3 0.02 -0.01 0.01 -0.04 2.02 2.01 1v1dA1 GLN 23 HG2 0.10 -0.02 0.07 -0.04 2.40 2.50 1v1dA1 GLN 23 HG3 0.12 0.02 0.08 -0.04 2.39 2.57 1v1dA1 GLN 23 HE21 0.04 0.01 -0.00 -0.04 6.97 6.97 1v1dA1 GLN 23 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1v1dA1 LEU 24 H -0.17 0.48 -0.30 -0.55 8.37 7.84 1v1dA1 LEU 24 HA -0.03 0.07 0.44 -0.75 4.35 4.08 1v1dA1 LEU 24 HB2 -0.46 0.07 0.11 -0.04 1.64 1.32 1v1dA1 LEU 24 HB3 -0.17 0.04 0.11 -0.04 1.64 1.59 1v1dA1 LEU 24 HG -0.10 0.01 0.04 -0.04 1.64 1.55 1v1dA1 LEU 24 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.58 1v1dA1 LEU 24 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1v1dA1 ARG 25 H -0.12 0.59 -0.00 -0.55 8.46 8.37 1v1dA1 ARG 25 HA -0.07 0.00 0.42 -0.75 4.34 3.94 1v1dA1 ARG 25 HB2 -0.13 0.15 0.19 -0.04 1.90 2.07 1v1dA1 ARG 25 HB3 -0.11 -0.02 -0.02 -0.04 1.80 1.61 1v1dA1 ARG 25 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 1v1dA1 ARG 25 HG3 -0.07 -0.03 0.04 -0.04 1.67 1.57 1v1dA1 ARG 25 HD2 -0.07 -0.06 0.02 -0.04 3.22 3.07 1v1dA1 ARG 25 HD3 -0.10 0.25 0.09 -0.04 3.22 3.42 1v1dA1 ARG 26 H -0.13 0.52 -0.26 -0.55 8.46 8.03 1v1dA1 ARG 26 HA -0.11 0.00 0.39 -0.75 4.34 3.87 1v1dA1 ARG 26 HB2 -0.26 0.20 0.13 -0.04 1.90 1.92 1v1dA1 ARG 26 HB3 0.00 0.05 0.13 -0.04 1.80 1.94 1v1dA1 ARG 26 HG2 -0.03 -0.02 0.04 -0.04 1.67 1.62 1v1dA1 ARG 26 HG3 -0.07 -0.05 0.00 -0.04 1.67 1.52 1v1dA1 ARG 26 HD2 0.11 -0.05 -0.03 -0.04 3.22 3.21 1v1dA1 ARG 26 HD3 0.06 0.05 -0.07 -0.04 3.22 3.23 1v1dA1 TYR 27 H 0.09 0.71 -0.11 -0.55 8.29 8.42 1v1dA1 TYR 27 HA -0.02 0.03 0.46 -0.75 4.56 4.27 1v1dA1 TYR 27 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.09 1v1dA1 TYR 27 HB3 -0.04 0.10 0.26 -0.04 2.98 3.26 1v1dA1 TYR 27 HD2 -0.01 -0.03 -0.01 -0.04 7.15 7.05 1v1dA1 TYR 27 HE2 -0.00 -0.06 -0.04 -0.04 6.85 6.71 1v1dA1 ILE 28 H -0.03 0.58 0.06 -0.55 8.25 8.31 1v1dA1 ILE 28 HA -0.46 -0.03 0.34 -0.75 4.18 3.28 1v1dA1 ILE 28 HB -0.06 0.15 0.16 -0.04 1.89 2.09 1v1dA1 ILE 28 HG12 -0.07 -0.03 -0.00 -0.04 1.49 1.34 1v1dA1 ILE 28 HG13 -0.15 -0.03 0.10 -0.04 1.21 1.09 1v1dA1 ILE 28 HG23 -0.08 0.03 -0.08 -0.04 0.93 0.76 1v1dA1 ILE 28 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.82 1v1dA1 ASN 29 H -0.11 0.40 -0.60 -0.55 8.53 7.67 1v1dA1 ASN 29 HA -0.09 0.00 0.53 -0.75 4.76 4.45 1v1dA1 ASN 29 HB2 -0.08 0.17 0.13 -0.04 2.88 3.06 1v1dA1 ASN 29 HB3 -0.07 0.06 0.03 -0.04 2.79 2.78 1v1dA1 ASN 29 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.92 1v1dA1 ASN 29 HD22 -0.04 -0.07 -0.00 -0.04 7.74 7.58 1v1dA1 MET 30 H -0.10 0.38 -0.10 -0.55 8.47 8.10 1v1dA1 MET 30 HA -0.04 -0.05 0.46 -0.75 4.52 4.13 1v1dA1 MET 30 HB2 0.02 -0.14 0.13 -0.04 2.15 2.12 1v1dA1 MET 30 HB3 0.01 0.19 0.25 -0.04 2.03 2.44 1v1dA1 MET 30 HG2 0.22 -0.11 0.11 -0.04 2.63 2.81 1v1dA1 MET 30 HG3 -0.14 0.10 0.02 -0.04 2.56 2.50 1v1dA1 MET 30 HE3 0.16 0.00 0.02 -0.04 2.10 2.24 1v1dA1 LEU 31 H -0.23 0.41 -0.38 -0.55 8.37 7.63 1v1dA1 LEU 31 HA -0.07 0.13 0.58 -0.75 4.35 4.23 1v1dA1 LEU 31 HB2 -0.11 -0.08 0.04 -0.04 1.64 1.45 1v1dA1 LEU 31 HB3 -0.17 -0.02 -0.03 -0.04 1.64 1.38 1v1dA1 LEU 31 HG -0.34 0.34 0.06 -0.04 1.64 1.66 1v1dA1 LEU 31 HD13 -0.17 -0.05 0.03 -0.04 0.93 0.71 1v1dA1 LEU 31 HD23 -1.13 0.01 -0.15 -0.04 0.89 -0.42