============================================================================= 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 4.727 13.855 -6.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5qA4 ARG 6 HA -0.00 -0.11 0.26 -0.75 4.34 3.73 1s5qA4 ARG 6 HB2 -0.00 0.08 0.05 -0.04 1.90 1.99 1s5qA4 ARG 6 HB3 -0.00 -0.28 0.02 -0.04 1.80 1.50 1s5qA4 ARG 6 HG2 -0.00 0.09 0.06 -0.04 1.67 1.78 1s5qA4 ARG 6 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1s5qA4 ARG 6 HD2 0.00 0.08 0.05 -0.04 3.22 3.31 1s5qA4 ARG 6 HD3 -0.00 -0.16 0.09 -0.04 3.22 3.10 1s5qA4 MET 7 H -0.00 -0.08 0.18 -0.55 8.47 8.02 1s5qA4 MET 7 HA -0.01 0.20 0.70 -0.75 4.52 4.66 1s5qA4 MET 7 HB2 -0.01 0.13 -0.17 -0.04 2.15 2.06 1s5qA4 MET 7 HB3 -0.00 -0.01 -0.02 -0.04 2.03 1.96 1s5qA4 MET 7 HG2 -0.01 -0.02 0.12 -0.04 2.63 2.68 1s5qA4 MET 7 HG3 -0.01 0.04 0.11 -0.04 2.56 2.65 1s5qA4 MET 7 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 1s5qA4 ASN 8 H -0.00 -0.16 0.17 -0.55 8.53 8.00 1s5qA4 ASN 8 HA -0.00 0.27 0.72 -0.75 4.76 5.00 1s5qA4 ASN 8 HB2 -0.00 -0.15 0.23 -0.04 2.88 2.92 1s5qA4 ASN 8 HB3 -0.00 0.11 0.07 -0.04 2.79 2.93 1s5qA4 ASN 8 HD21 -0.00 0.07 0.03 -0.04 7.03 7.10 1s5qA4 ASN 8 HD22 -0.00 0.01 0.07 -0.04 7.74 7.78 1s5qA4 ILE 9 H -0.00 0.05 0.14 -0.55 8.25 7.89 1s5qA4 ILE 9 HA 0.00 0.25 0.71 -0.75 4.18 4.38 1s5qA4 ILE 9 HB 0.00 -0.05 0.15 -0.04 1.89 1.94 1s5qA4 ILE 9 HG12 0.00 0.08 0.02 -0.04 1.49 1.54 1s5qA4 ILE 9 HG13 0.00 0.07 -0.04 -0.04 1.21 1.19 1s5qA4 ILE 9 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 1s5qA4 ILE 9 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 1s5qA4 GLN 10 H 0.00 0.05 0.03 -0.55 8.47 8.01 1s5qA4 GLN 10 HA 0.00 0.10 0.31 -0.75 4.36 4.02 1s5qA4 GLN 10 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 1s5qA4 GLN 10 HB3 -0.00 0.01 -0.11 -0.04 2.02 1.87 1s5qA4 GLN 10 HG2 0.00 0.10 -0.03 -0.04 2.40 2.43 1s5qA4 GLN 10 HG3 0.00 0.02 -0.18 -0.04 2.39 2.19 1s5qA4 GLN 10 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 1s5qA4 GLN 10 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1s5qA4 MET 11 H -0.00 -0.07 -0.85 -0.55 8.47 7.00 1s5qA4 MET 11 HA -0.01 0.12 0.32 -0.75 4.52 4.20 1s5qA4 MET 11 HB2 -0.01 -0.08 -0.07 -0.04 2.15 1.95 1s5qA4 MET 11 HB3 -0.01 0.08 -0.11 -0.04 2.03 1.95 1s5qA4 MET 11 HG2 -0.02 -0.03 -0.19 -0.04 2.63 2.35 1s5qA4 MET 11 HG3 -0.02 -0.01 0.01 -0.04 2.56 2.51 1s5qA4 MET 11 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 1s5qA4 LEU 12 H -0.00 0.25 -0.19 -0.55 8.37 7.89 1s5qA4 LEU 12 HA 0.00 0.05 0.37 -0.75 4.35 4.02 1s5qA4 LEU 12 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 1s5qA4 LEU 12 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 1s5qA4 LEU 12 HG -0.00 0.14 0.16 -0.04 1.64 1.91 1s5qA4 LEU 12 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 1s5qA4 LEU 12 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1s5qA4 LEU 13 H 0.01 0.43 -0.45 -0.55 8.37 7.81 1s5qA4 LEU 13 HA 0.01 0.04 0.41 -0.75 4.35 4.06 1s5qA4 LEU 13 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 1s5qA4 LEU 13 HB3 0.01 0.00 -0.06 -0.04 1.64 1.56 1s5qA4 LEU 13 HG 0.01 0.04 -0.05 -0.04 1.64 1.59 1s5qA4 LEU 13 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.73 1s5qA4 LEU 13 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1s5qA4 GLU 14 H 0.01 0.60 -0.05 -0.55 8.60 8.62 1s5qA4 GLU 14 HA 0.04 0.01 0.40 -0.75 4.29 3.99 1s5qA4 GLU 14 HB2 0.00 0.12 0.17 -0.04 2.09 2.34 1s5qA4 GLU 14 HB3 0.02 -0.03 0.03 -0.04 1.99 1.96 1s5qA4 GLU 14 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1s5qA4 GLU 14 HG3 0.01 0.21 0.14 -0.04 2.34 2.66 1s5qA4 ALA 15 H 0.01 0.48 -0.26 -0.55 8.40 8.09 1s5qA4 ALA 15 HA 0.01 0.04 0.43 -0.75 4.34 4.07 1s5qA4 ALA 15 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1s5qA4 ALA 16 H 0.03 0.51 -0.18 -0.55 8.40 8.22 1s5qA4 ALA 16 HA 0.05 0.01 0.46 -0.75 4.34 4.11 1s5qA4 ALA 16 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1s5qA4 ASP 17 H 0.05 0.65 -0.04 -0.55 8.40 8.50 1s5qA4 ASP 17 HA 0.02 0.02 0.38 -0.75 4.63 4.30 1s5qA4 ASP 17 HB2 0.03 -0.01 0.08 -0.04 2.71 2.76 1s5qA4 ASP 17 HB3 0.05 0.08 0.06 -0.04 2.70 2.85 1s5qA4 TYR 18 H 0.16 0.30 -0.58 -0.55 8.29 7.61 1s5qA4 TYR 18 HA 0.00 0.01 0.44 -0.75 4.56 4.26 1s5qA4 TYR 18 HB2 0.00 0.05 0.12 -0.04 3.06 3.19 1s5qA4 TYR 18 HB3 0.00 0.15 0.26 -0.04 2.98 3.35 1s5qA4 TYR 18 HD2 0.00 0.00 -0.05 -0.04 7.15 7.07 1s5qA4 TYR 18 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 1s5qA4 LEU 19 H 0.20 0.52 0.03 -0.55 8.37 8.58 1s5qA4 LEU 19 HA -0.04 0.02 0.40 -0.75 4.35 3.98 1s5qA4 LEU 19 HB2 0.05 0.02 0.16 -0.04 1.64 1.83 1s5qA4 LEU 19 HB3 0.05 -0.04 0.04 -0.04 1.64 1.65 1s5qA4 LEU 19 HG 0.20 0.28 0.18 -0.04 1.64 2.26 1s5qA4 LEU 19 HD13 0.06 -0.03 0.01 -0.04 0.93 0.93 1s5qA4 LEU 19 HD23 0.22 -0.02 0.01 -0.04 0.89 1.06 1s5qA4 GLU 20 H 0.02 0.50 -0.08 -0.55 8.60 8.48 1s5qA4 GLU 20 HA -0.02 0.00 0.39 -0.75 4.29 3.91 1s5qA4 GLU 20 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 1s5qA4 GLU 20 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1s5qA4 GLU 20 HG2 0.02 0.11 0.12 -0.04 2.34 2.54 1s5qA4 GLU 20 HG3 0.01 -0.09 -0.01 -0.04 2.34 2.21 1s5qA4 ARG 21 H -0.05 0.14 -0.88 -0.55 8.46 7.11 1s5qA4 ARG 21 HA -0.08 0.10 0.22 -0.75 4.34 3.82 1s5qA4 ARG 21 HB2 -0.13 0.11 -0.15 -0.04 1.90 1.70 1s5qA4 ARG 21 HB3 -0.06 0.13 -0.01 -0.04 1.80 1.81 1s5qA4 ARG 21 HG2 -0.05 -0.06 0.07 -0.04 1.67 1.59 1s5qA4 ARG 21 HG3 -0.10 -0.02 0.05 -0.04 1.67 1.57 1s5qA4 ARG 21 HD2 -0.05 -0.07 0.02 -0.04 3.22 3.07 1s5qA4 ARG 21 HD3 -0.08 0.01 0.01 -0.04 3.22 3.11