============================================================================= 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 -8.836 0.656 -0.357 -99.200 -91.000 HIS 18 0.900 -1.659 -2.789 -9.261 -99.200 -91.000 TYR 20 0.840 -3.130 0.925 0.917 -99.200 -91.000 HIS 22 0.900 5.208 -1.269 -5.222 -99.200 -91.000 TYR 27 0.840 3.421 -2.213 7.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1dA2 ALA 1 HA 0.03 -0.04 0.17 -0.75 4.34 3.75 1v1dA2 ALA 1 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 1v1dA2 PRO 2 HA 0.24 0.03 0.45 -0.51 4.44 4.65 1v1dA2 PRO 2 HB2 0.32 -0.00 -0.08 -0.04 2.28 2.48 1v1dA2 PRO 2 HB3 0.27 0.02 0.08 -0.04 2.02 2.35 1v1dA2 PRO 2 HG2 0.09 0.03 0.03 -0.04 2.03 2.14 1v1dA2 PRO 2 HG3 0.10 0.01 0.04 -0.04 2.03 2.14 1v1dA2 PRO 2 HD2 0.05 0.08 0.15 -0.04 3.68 3.92 1v1dA2 PRO 2 HD3 0.05 0.14 0.09 -0.04 3.65 3.89 1v1dA2 LEU 3 H 0.12 -0.03 0.20 -0.55 8.37 8.12 1v1dA2 LEU 3 HA -0.02 0.24 0.89 -0.75 4.35 4.71 1v1dA2 LEU 3 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 1v1dA2 LEU 3 HB3 -0.04 -0.04 -0.14 -0.04 1.64 1.38 1v1dA2 LEU 3 HG 0.01 -0.05 -0.04 -0.04 1.64 1.52 1v1dA2 LEU 3 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1v1dA2 LEU 3 HD23 0.02 0.05 -0.11 -0.04 0.89 0.81 1v1dA2 GLU 4 H -0.62 -0.09 0.13 -0.55 8.60 7.47 1v1dA2 GLU 4 HA -1.08 0.00 0.40 -0.75 4.29 2.86 1v1dA2 GLU 4 HB2 -0.32 -0.07 -0.28 -0.04 2.09 1.37 1v1dA2 GLU 4 HB3 -0.18 0.12 0.23 -0.04 1.99 2.13 1v1dA2 GLU 4 HG2 -0.36 -0.04 0.03 -0.04 2.34 1.92 1v1dA2 GLU 4 HG3 -0.08 -0.04 -0.01 -0.04 2.34 2.17 1v1dA2 PRO 5 HA 0.03 0.16 0.47 -0.51 4.44 4.58 1v1dA2 PRO 5 HB2 0.45 0.02 0.06 -0.04 2.28 2.76 1v1dA2 PRO 5 HB3 0.10 0.03 0.01 -0.04 2.02 2.11 1v1dA2 PRO 5 HG2 0.08 0.02 -0.13 -0.04 2.03 1.97 1v1dA2 PRO 5 HG3 -0.02 0.03 -0.17 -0.04 2.03 1.82 1v1dA2 PRO 5 HD2 -0.20 0.10 0.13 -0.04 3.68 3.66 1v1dA2 PRO 5 HD3 -0.26 0.02 0.12 -0.04 3.65 3.48 1v1dA2 GLU 6 H 0.06 0.17 0.14 -0.55 8.60 8.42 1v1dA2 GLU 6 HA 0.01 0.17 0.82 -0.75 4.29 4.54 1v1dA2 GLU 6 HB2 -0.09 -0.02 -0.00 -0.04 2.09 1.93 1v1dA2 GLU 6 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.94 1v1dA2 GLU 6 HG2 -0.00 0.17 -0.71 -0.04 2.34 1.76 1v1dA2 GLU 6 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.15 1v1dA2 TYR 7 H -0.14 0.11 0.09 -0.55 8.29 7.81 1v1dA2 TYR 7 HA -1.37 0.07 0.36 -0.75 4.56 2.87 1v1dA2 TYR 7 HB2 -0.13 -0.01 0.09 -0.04 3.06 2.97 1v1dA2 TYR 7 HB3 -0.16 -0.04 -0.02 -0.04 2.98 2.71 1v1dA2 TYR 7 HD2 0.07 -0.06 -0.20 -0.04 7.15 6.92 1v1dA2 TYR 7 HE2 0.04 0.05 -0.20 -0.04 6.85 6.70 1v1dA2 PRO 8 HA -0.23 0.09 0.59 -0.51 4.44 4.37 1v1dA2 PRO 8 HB2 -0.20 -0.10 0.09 -0.04 2.28 2.03 1v1dA2 PRO 8 HB3 -0.20 0.07 0.07 -0.04 2.02 1.91 1v1dA2 PRO 8 HG2 -0.50 -0.05 0.16 -0.04 2.03 1.59 1v1dA2 PRO 8 HG3 -0.21 0.04 -0.00 -0.04 2.03 1.82 1v1dA2 PRO 8 HD2 -2.05 0.14 0.16 -0.04 3.68 1.89 1v1dA2 PRO 8 HD3 -0.87 0.13 0.22 -0.04 3.65 3.08 1v1dA2 GLY 9 H -0.08 0.24 0.11 -0.55 8.43 8.16 1v1dA2 GLY 9 HA2 -0.02 0.01 0.30 -0.51 4.01 3.78 1v1dA2 GLY 9 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 1v1dA2 ASP 10 H 0.05 0.12 0.09 -0.55 8.40 8.11 1v1dA2 ASP 10 HA 0.12 0.06 0.31 -0.75 4.63 4.36 1v1dA2 ASP 10 HB2 0.04 -0.05 0.11 -0.04 2.71 2.77 1v1dA2 ASP 10 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 1v1dA2 ASN 11 H 0.07 -0.10 -0.66 -0.55 8.53 7.28 1v1dA2 ASN 11 HA 0.16 0.10 0.38 -0.75 4.76 4.64 1v1dA2 ASN 11 HB2 0.10 0.11 -0.33 -0.04 2.88 2.72 1v1dA2 ASN 11 HB3 0.05 -0.08 0.09 -0.04 2.79 2.82 1v1dA2 ASN 11 HD21 0.20 0.21 0.21 -0.04 7.03 7.60 1v1dA2 ASN 11 HD22 0.13 -0.07 0.05 -0.04 7.74 7.81 1v1dA2 ALA 12 H -0.13 0.47 0.16 -0.55 8.40 8.36 1v1dA2 ALA 12 HA -0.03 0.00 0.41 -0.75 4.34 3.97 1v1dA2 ALA 12 HB3 -0.10 0.02 0.11 -0.04 1.41 1.39 1v1dA2 THR 13 H -0.02 0.04 0.17 -0.55 8.28 7.92 1v1dA2 THR 13 HA 0.01 0.21 0.41 -0.75 4.39 4.26 1v1dA2 THR 13 HB 0.01 -0.08 0.12 -0.04 4.32 4.32 1v1dA2 THR 13 HG23 0.00 0.04 0.10 -0.04 1.22 1.32 1v1dA2 PRO 14 HA 0.07 0.15 0.37 -0.51 4.44 4.52 1v1dA2 PRO 14 HB2 0.04 -0.03 0.10 -0.04 2.28 2.35 1v1dA2 PRO 14 HB3 0.07 0.09 0.09 -0.04 2.02 2.23 1v1dA2 PRO 14 HG2 0.02 0.06 0.11 -0.04 2.03 2.19 1v1dA2 PRO 14 HG3 0.03 0.11 0.11 -0.04 2.03 2.25 1v1dA2 PRO 14 HD2 0.02 0.06 0.23 -0.04 3.68 3.94 1v1dA2 PRO 14 HD3 0.02 0.20 0.24 -0.04 3.65 4.07 1v1dA2 GLU 15 H 0.03 0.14 -0.09 -0.55 8.60 8.13 1v1dA2 GLU 15 HA 0.04 0.12 0.38 -0.75 4.29 4.08 1v1dA2 GLU 15 HB2 0.00 0.03 0.10 -0.04 2.09 2.19 1v1dA2 GLU 15 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 1v1dA2 GLU 15 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 1v1dA2 GLU 15 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.25 1v1dA2 GLN 16 H 0.01 0.03 -0.28 -0.55 8.47 7.69 1v1dA2 GLN 16 HA 0.01 0.08 0.41 -0.75 4.36 4.10 1v1dA2 GLN 16 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 1v1dA2 GLN 16 HB3 -0.05 0.07 -0.01 -0.04 2.02 1.99 1v1dA2 GLN 16 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 1v1dA2 GLN 16 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 1v1dA2 GLN 16 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 1v1dA2 GLN 16 HE22 -0.03 0.02 0.01 -0.04 7.69 7.66 1v1dA2 MET 17 H -0.00 0.72 -0.14 -0.55 8.47 8.50 1v1dA2 MET 17 HA -0.07 0.00 0.40 -0.75 4.52 4.10 1v1dA2 MET 17 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.11 1v1dA2 MET 17 HB3 -0.05 0.10 0.02 -0.04 2.03 2.06 1v1dA2 MET 17 HG2 0.03 0.03 -0.00 -0.04 2.63 2.65 1v1dA2 MET 17 HG3 0.04 0.12 -0.00 -0.04 2.56 2.68 1v1dA2 MET 17 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.89 1v1dA2 HIS 18 H 0.13 0.39 -0.52 -0.55 8.41 7.87 1v1dA2 HIS 18 HA 0.04 0.03 0.50 -0.75 4.63 4.45 1v1dA2 HIS 18 HB2 0.01 0.27 0.19 -0.04 3.26 3.69 1v1dA2 HIS 18 HB3 0.01 -0.01 -0.02 -0.04 3.20 3.14 1v1dA2 HIS 18 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.91 1v1dA2 HIS 18 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 1v1dA2 GLN 19 H 0.10 0.49 -0.07 -0.55 8.47 8.44 1v1dA2 GLN 19 HA 0.06 0.02 0.45 -0.75 4.36 4.14 1v1dA2 GLN 19 HB2 0.05 0.11 0.31 -0.04 2.15 2.57 1v1dA2 GLN 19 HB3 0.06 -0.02 0.03 -0.04 2.02 2.05 1v1dA2 GLN 19 HG2 -0.02 -0.02 0.08 -0.04 2.40 2.40 1v1dA2 GLN 19 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1v1dA2 GLN 19 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1v1dA2 GLN 19 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1v1dA2 TYR 20 H 0.15 0.53 -0.03 -0.55 8.29 8.39 1v1dA2 TYR 20 HA 0.02 0.04 0.44 -0.75 4.56 4.31 1v1dA2 TYR 20 HB2 -0.05 0.02 0.10 -0.04 3.06 3.09 1v1dA2 TYR 20 HB3 -0.09 0.06 0.17 -0.04 2.98 3.08 1v1dA2 TYR 20 HD2 -0.03 -0.01 -0.02 -0.04 7.15 7.04 1v1dA2 TYR 20 HE2 0.16 -0.03 -0.37 -0.04 6.85 6.56 1v1dA2 ALA 21 H 0.05 0.54 -0.08 -0.55 8.40 8.35 1v1dA2 ALA 21 HA -0.33 -0.01 0.35 -0.75 4.34 3.59 1v1dA2 ALA 21 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 1v1dA2 HIS 22 H 0.10 0.41 -0.60 -0.55 8.41 7.77 1v1dA2 HIS 22 HA 0.00 0.01 0.48 -0.75 4.63 4.37 1v1dA2 HIS 22 HB2 0.08 0.01 0.13 -0.04 3.26 3.44 1v1dA2 HIS 22 HB3 0.03 0.19 0.27 -0.04 3.20 3.66 1v1dA2 HIS 22 HD2 0.01 0.01 -0.12 -0.04 6.97 6.83 1v1dA2 HIS 22 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1v1dA2 GLN 23 H 0.13 0.58 0.08 -0.55 8.47 8.71 1v1dA2 GLN 23 HA 0.01 0.02 0.41 -0.75 4.36 4.04 1v1dA2 GLN 23 HB2 0.06 0.10 0.21 -0.04 2.15 2.48 1v1dA2 GLN 23 HB3 0.04 -0.05 0.02 -0.04 2.02 1.99 1v1dA2 GLN 23 HG2 0.09 -0.01 0.05 -0.04 2.40 2.48 1v1dA2 GLN 23 HG3 0.23 -0.02 0.08 -0.04 2.39 2.63 1v1dA2 GLN 23 HE21 0.06 0.00 -0.01 -0.04 6.97 6.98 1v1dA2 GLN 23 HE22 0.07 -0.04 -0.03 -0.04 7.69 7.65 1v1dA2 LEU 24 H -0.20 0.66 -0.36 -0.55 8.37 7.92 1v1dA2 LEU 24 HA -0.04 -0.02 0.41 -0.75 4.35 3.93 1v1dA2 LEU 24 HB2 -0.72 0.10 -0.01 -0.04 1.64 0.97 1v1dA2 LEU 24 HB3 -0.24 0.14 0.12 -0.04 1.64 1.62 1v1dA2 LEU 24 HG -0.09 -0.02 -0.01 -0.04 1.64 1.47 1v1dA2 LEU 24 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.60 1v1dA2 LEU 24 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1v1dA2 ARG 25 H -0.12 0.59 -0.06 -0.55 8.46 8.31 1v1dA2 ARG 25 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 1v1dA2 ARG 25 HB2 -0.14 0.14 0.20 -0.04 1.90 2.06 1v1dA2 ARG 25 HB3 -0.08 -0.05 0.05 -0.04 1.80 1.68 1v1dA2 ARG 25 HG2 -0.07 0.01 0.15 -0.04 1.67 1.72 1v1dA2 ARG 25 HG3 -0.06 -0.01 0.08 -0.04 1.67 1.65 1v1dA2 ARG 25 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.16 1v1dA2 ARG 25 HD3 -0.04 -0.03 0.03 -0.04 3.22 3.13 1v1dA2 ARG 26 H -0.15 0.51 -0.21 -0.55 8.46 8.06 1v1dA2 ARG 26 HA -0.08 0.02 0.38 -0.75 4.34 3.91 1v1dA2 ARG 26 HB2 -0.21 -0.00 0.09 -0.04 1.90 1.73 1v1dA2 ARG 26 HB3 -0.05 0.10 0.13 -0.04 1.80 1.94 1v1dA2 ARG 26 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1v1dA2 ARG 26 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 1v1dA2 ARG 26 HD2 0.03 0.02 -0.03 -0.04 3.22 3.19 1v1dA2 ARG 26 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1v1dA2 TYR 27 H 0.07 0.47 -0.29 -0.55 8.29 8.00 1v1dA2 TYR 27 HA -0.02 0.01 0.50 -0.75 4.56 4.30 1v1dA2 TYR 27 HB2 -0.02 -0.09 0.20 -0.04 3.06 3.11 1v1dA2 TYR 27 HB3 -0.05 0.25 0.35 -0.04 2.98 3.50 1v1dA2 TYR 27 HD2 -0.01 -0.01 0.12 -0.04 7.15 7.21 1v1dA2 TYR 27 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1v1dA2 ILE 28 H -0.06 0.59 0.11 -0.55 8.25 8.33 1v1dA2 ILE 28 HA -0.54 -0.04 0.36 -0.75 4.18 3.21 1v1dA2 ILE 28 HB -0.08 0.04 0.15 -0.04 1.89 1.96 1v1dA2 ILE 28 HG12 -0.08 -0.02 -0.01 -0.04 1.49 1.34 1v1dA2 ILE 28 HG13 -0.18 0.01 0.09 -0.04 1.21 1.09 1v1dA2 ILE 28 HG23 -0.08 0.05 -0.07 -0.04 0.93 0.79 1v1dA2 ILE 28 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 1v1dA2 ASN 29 H -0.11 0.42 -0.39 -0.55 8.53 7.91 1v1dA2 ASN 29 HA -0.08 0.00 0.41 -0.75 4.76 4.34 1v1dA2 ASN 29 HB2 -0.07 0.14 0.11 -0.04 2.88 3.03 1v1dA2 ASN 29 HB3 -0.05 0.04 -0.02 -0.04 2.79 2.72 1v1dA2 ASN 29 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.90 1v1dA2 ASN 29 HD22 -0.03 -0.07 -0.01 -0.04 7.74 7.59 1v1dA2 MET 30 H -0.09 0.28 -0.30 -0.55 8.47 7.82 1v1dA2 MET 30 HA -0.03 -0.05 0.46 -0.75 4.52 4.14 1v1dA2 MET 30 HB2 0.00 0.22 0.27 -0.04 2.15 2.59 1v1dA2 MET 30 HB3 -0.00 -0.14 0.09 -0.04 2.03 1.94 1v1dA2 MET 30 HG2 0.03 0.01 -0.21 -0.04 2.63 2.43 1v1dA2 MET 30 HG3 0.00 -0.04 0.01 -0.04 2.56 2.49 1v1dA2 MET 30 HE3 0.05 0.04 -0.05 -0.04 2.10 2.10 1v1dA2 LEU 31 H -0.20 0.41 -0.03 -0.55 8.37 8.01 1v1dA2 LEU 31 HA -0.05 0.02 0.18 -0.75 4.35 3.75 1v1dA2 LEU 31 HB2 -0.11 -0.05 0.06 -0.04 1.64 1.50 1v1dA2 LEU 31 HB3 -0.15 -0.07 0.06 -0.04 1.64 1.43 1v1dA2 LEU 31 HG -0.35 0.29 0.07 -0.04 1.64 1.60 1v1dA2 LEU 31 HD13 -0.18 -0.04 0.05 -0.04 0.93 0.72 1v1dA2 LEU 31 HD23 -1.15 -0.03 -0.15 -0.04 0.89 -0.48