============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 13 0.840 3.862 14.169 -5.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5qA13 ARG 6 HA -0.00 0.08 0.18 -0.75 4.34 3.85 1s5qA13 ARG 6 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.92 1s5qA13 ARG 6 HB3 -0.00 -0.16 0.13 -0.04 1.80 1.72 1s5qA13 ARG 6 HG2 -0.00 0.04 0.06 -0.04 1.67 1.73 1s5qA13 ARG 6 HG3 -0.00 0.04 0.09 -0.04 1.67 1.75 1s5qA13 ARG 6 HD2 -0.00 0.02 0.07 -0.04 3.22 3.26 1s5qA13 ARG 6 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.23 1s5qA13 MET 7 H -0.00 0.19 0.10 -0.55 8.47 8.20 1s5qA13 MET 7 HA -0.01 0.16 0.51 -0.75 4.52 4.43 1s5qA13 MET 7 HB2 -0.01 0.02 0.10 -0.04 2.15 2.23 1s5qA13 MET 7 HB3 -0.01 0.00 0.05 -0.04 2.03 2.04 1s5qA13 MET 7 HG2 -0.01 0.00 0.15 -0.04 2.63 2.74 1s5qA13 MET 7 HG3 -0.01 0.03 0.10 -0.04 2.56 2.63 1s5qA13 MET 7 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 1s5qA13 ASN 8 H -0.00 -0.02 -0.55 -0.55 8.53 7.42 1s5qA13 ASN 8 HA -0.00 0.25 0.79 -0.75 4.76 5.04 1s5qA13 ASN 8 HB2 -0.00 0.06 0.02 -0.04 2.88 2.91 1s5qA13 ASN 8 HB3 -0.00 -0.09 0.14 -0.04 2.79 2.80 1s5qA13 ASN 8 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.99 1s5qA13 ASN 8 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1s5qA13 ILE 9 H -0.00 0.13 0.06 -0.55 8.25 7.88 1s5qA13 ILE 9 HA 0.00 0.08 0.38 -0.75 4.18 3.89 1s5qA13 ILE 9 HB 0.00 0.03 0.15 -0.04 1.89 2.03 1s5qA13 ILE 9 HG12 -0.00 -0.08 0.12 -0.04 1.49 1.49 1s5qA13 ILE 9 HG13 0.00 0.08 0.06 -0.04 1.21 1.30 1s5qA13 ILE 9 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 1s5qA13 ILE 9 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1s5qA13 GLN 10 H -0.00 0.25 -0.06 -0.55 8.47 8.11 1s5qA13 GLN 10 HA 0.00 0.02 0.32 -0.75 4.36 3.95 1s5qA13 GLN 10 HB2 -0.00 0.04 0.14 -0.04 2.15 2.29 1s5qA13 GLN 10 HB3 -0.00 0.19 0.08 -0.04 2.02 2.25 1s5qA13 GLN 10 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 1s5qA13 GLN 10 HG3 -0.00 -0.02 -0.16 -0.04 2.39 2.16 1s5qA13 GLN 10 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1s5qA13 GLN 10 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1s5qA13 MET 11 H -0.01 0.09 -0.72 -0.55 8.47 7.28 1s5qA13 MET 11 HA -0.02 0.05 0.39 -0.75 4.52 4.19 1s5qA13 MET 11 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 1s5qA13 MET 11 HB3 -0.01 0.14 0.10 -0.04 2.03 2.23 1s5qA13 MET 11 HG2 -0.02 -0.03 -0.21 -0.04 2.63 2.33 1s5qA13 MET 11 HG3 -0.03 -0.05 0.02 -0.04 2.56 2.47 1s5qA13 MET 11 HE3 -0.02 0.01 0.08 -0.04 2.10 2.13 1s5qA13 LEU 12 H -0.00 0.58 0.04 -0.55 8.37 8.44 1s5qA13 LEU 12 HA -0.00 0.03 0.40 -0.75 4.35 4.02 1s5qA13 LEU 12 HB2 0.00 0.02 0.18 -0.04 1.64 1.80 1s5qA13 LEU 12 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 1s5qA13 LEU 12 HG -0.00 0.24 0.12 -0.04 1.64 1.96 1s5qA13 LEU 12 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.83 1s5qA13 LEU 12 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1s5qA13 LEU 13 H 0.00 0.66 -0.04 -0.55 8.37 8.45 1s5qA13 LEU 13 HA 0.01 0.00 0.39 -0.75 4.35 4.01 1s5qA13 LEU 13 HB2 0.01 0.12 0.05 -0.04 1.64 1.78 1s5qA13 LEU 13 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 1s5qA13 LEU 13 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1s5qA13 LEU 13 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1s5qA13 LEU 13 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 1s5qA13 GLU 14 H 0.01 0.46 -0.38 -0.55 8.60 8.13 1s5qA13 GLU 14 HA 0.03 -0.01 0.45 -0.75 4.29 4.00 1s5qA13 GLU 14 HB2 0.00 0.12 0.19 -0.04 2.09 2.37 1s5qA13 GLU 14 HB3 -0.01 0.18 0.25 -0.04 1.99 2.36 1s5qA13 GLU 14 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1s5qA13 GLU 14 HG3 -0.02 -0.02 -0.18 -0.04 2.34 2.07 1s5qA13 ALA 15 H 0.00 0.59 -0.06 -0.55 8.40 8.39 1s5qA13 ALA 15 HA 0.05 0.03 0.46 -0.75 4.34 4.11 1s5qA13 ALA 15 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 1s5qA13 ALA 16 H 0.04 0.41 -0.38 -0.55 8.40 7.92 1s5qA13 ALA 16 HA 0.04 0.04 0.49 -0.75 4.34 4.15 1s5qA13 ALA 16 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1s5qA13 ASP 17 H 0.05 0.62 0.01 -0.55 8.40 8.53 1s5qA13 ASP 17 HA 0.03 0.05 0.52 -0.75 4.63 4.47 1s5qA13 ASP 17 HB2 0.03 -0.01 0.11 -0.04 2.71 2.79 1s5qA13 ASP 17 HB3 0.05 0.10 0.11 -0.04 2.70 2.92 1s5qA13 TYR 18 H 0.16 0.32 -0.34 -0.55 8.29 7.88 1s5qA13 TYR 18 HA 0.00 0.04 0.52 -0.75 4.56 4.37 1s5qA13 TYR 18 HB2 0.00 0.02 0.09 -0.04 3.06 3.12 1s5qA13 TYR 18 HB3 0.00 0.00 0.17 -0.04 2.98 3.11 1s5qA13 TYR 18 HD2 0.00 0.03 -0.13 -0.04 7.15 7.01 1s5qA13 TYR 18 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 1s5qA13 LEU 19 H 0.13 0.34 -0.27 -0.55 8.37 8.02 1s5qA13 LEU 19 HA -0.01 0.11 0.61 -0.75 4.35 4.31 1s5qA13 LEU 19 HB2 0.13 -0.05 0.10 -0.04 1.64 1.79 1s5qA13 LEU 19 HB3 0.07 0.09 0.23 -0.04 1.64 1.98 1s5qA13 LEU 19 HG 0.02 0.03 -0.29 -0.04 1.64 1.36 1s5qA13 LEU 19 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1s5qA13 LEU 19 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 1s5qA13 GLU 20 H 0.02 0.50 0.03 -0.55 8.60 8.61 1s5qA13 GLU 20 HA -0.01 0.01 0.41 -0.75 4.29 3.96 1s5qA13 GLU 20 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1s5qA13 GLU 20 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 1s5qA13 GLU 20 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 1s5qA13 GLU 20 HG3 0.02 0.13 0.17 -0.04 2.34 2.62 1s5qA13 ARG 21 H -0.04 0.16 -0.58 -0.55 8.46 7.45 1s5qA13 ARG 21 HA -0.04 0.15 0.61 -0.75 4.34 4.31 1s5qA13 ARG 21 HB2 -0.05 0.26 0.11 -0.04 1.90 2.18 1s5qA13 ARG 21 HB3 -0.04 -0.07 0.05 -0.04 1.80 1.69 1s5qA13 ARG 21 HG2 -0.01 -0.05 -0.09 -0.04 1.67 1.48 1s5qA13 ARG 21 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1s5qA13 ARG 21 HD2 -0.02 0.11 -0.18 -0.04 3.22 3.09 1s5qA13 ARG 21 HD3 -0.01 -0.06 -0.07 -0.04 3.22 3.05