============================================================================= 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 5.188 14.123 -6.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5qA17 ARG 6 HA -0.00 -0.07 0.22 -0.75 4.34 3.73 1s5qA17 ARG 6 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 1s5qA17 ARG 6 HB3 0.00 -0.02 0.02 -0.04 1.80 1.77 1s5qA17 ARG 6 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.65 1s5qA17 ARG 6 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1s5qA17 ARG 6 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1s5qA17 ARG 6 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 1s5qA17 MET 7 H -0.00 0.11 0.09 -0.55 8.47 8.12 1s5qA17 MET 7 HA -0.00 0.22 0.82 -0.75 4.52 4.80 1s5qA17 MET 7 HB2 -0.01 -0.23 0.22 -0.04 2.15 2.09 1s5qA17 MET 7 HB3 -0.01 0.15 -0.03 -0.04 2.03 2.10 1s5qA17 MET 7 HG2 -0.00 0.07 -0.00 -0.04 2.63 2.65 1s5qA17 MET 7 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.52 1s5qA17 MET 7 HE3 -0.00 -0.04 0.05 -0.04 2.10 2.07 1s5qA17 ASN 8 H -0.00 0.23 0.12 -0.55 8.53 8.33 1s5qA17 ASN 8 HA -0.00 0.10 0.43 -0.75 4.76 4.54 1s5qA17 ASN 8 HB2 -0.00 0.05 -0.00 -0.04 2.88 2.88 1s5qA17 ASN 8 HB3 -0.00 0.16 0.09 -0.04 2.79 3.00 1s5qA17 ASN 8 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 1s5qA17 ASN 8 HD22 -0.00 0.03 -0.08 -0.04 7.74 7.65 1s5qA17 ILE 9 H -0.00 0.45 0.43 -0.55 8.25 8.58 1s5qA17 ILE 9 HA 0.00 0.14 0.67 -0.75 4.18 4.24 1s5qA17 ILE 9 HB 0.00 0.06 0.10 -0.04 1.89 2.02 1s5qA17 ILE 9 HG12 0.00 0.02 -0.00 -0.04 1.49 1.47 1s5qA17 ILE 9 HG13 0.00 -0.03 0.08 -0.04 1.21 1.22 1s5qA17 ILE 9 HG23 0.00 0.01 -0.00 -0.04 0.93 0.90 1s5qA17 ILE 9 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 1s5qA17 GLN 10 H -0.00 0.40 -0.22 -0.55 8.47 8.10 1s5qA17 GLN 10 HA 0.00 0.09 0.37 -0.75 4.36 4.07 1s5qA17 GLN 10 HB2 0.00 -0.01 -0.06 -0.04 2.15 2.04 1s5qA17 GLN 10 HB3 -0.00 0.05 -0.31 -0.04 2.02 1.72 1s5qA17 GLN 10 HG2 0.00 0.20 -0.00 -0.04 2.40 2.56 1s5qA17 GLN 10 HG3 0.00 -0.04 -0.19 -0.04 2.39 2.11 1s5qA17 GLN 10 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1s5qA17 GLN 10 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1s5qA17 MET 11 H -0.00 0.02 -0.66 -0.55 8.47 7.27 1s5qA17 MET 11 HA -0.01 0.15 0.41 -0.75 4.52 4.31 1s5qA17 MET 11 HB2 -0.01 0.08 0.01 -0.04 2.15 2.20 1s5qA17 MET 11 HB3 -0.02 0.06 -0.03 -0.04 2.03 2.00 1s5qA17 MET 11 HG2 -0.01 -0.17 -0.01 -0.04 2.63 2.41 1s5qA17 MET 11 HG3 -0.01 0.01 0.03 -0.04 2.56 2.56 1s5qA17 MET 11 HE3 -0.01 0.02 0.00 -0.04 2.10 2.07 1s5qA17 LEU 12 H -0.00 0.20 -0.22 -0.55 8.37 7.80 1s5qA17 LEU 12 HA -0.00 0.07 0.41 -0.75 4.35 4.08 1s5qA17 LEU 12 HB2 0.00 0.08 0.13 -0.04 1.64 1.80 1s5qA17 LEU 12 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 1s5qA17 LEU 12 HG -0.00 0.11 0.15 -0.04 1.64 1.86 1s5qA17 LEU 12 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1s5qA17 LEU 12 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 1s5qA17 LEU 13 H 0.01 0.46 -0.21 -0.55 8.37 8.08 1s5qA17 LEU 13 HA 0.01 0.04 0.42 -0.75 4.35 4.07 1s5qA17 LEU 13 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 1s5qA17 LEU 13 HB3 0.01 0.00 -0.02 -0.04 1.64 1.60 1s5qA17 LEU 13 HG 0.01 0.07 0.07 -0.04 1.64 1.74 1s5qA17 LEU 13 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 1s5qA17 LEU 13 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1s5qA17 GLU 14 H 0.01 0.51 -0.18 -0.55 8.60 8.39 1s5qA17 GLU 14 HA 0.04 0.02 0.38 -0.75 4.29 3.98 1s5qA17 GLU 14 HB2 0.01 0.05 0.14 -0.04 2.09 2.26 1s5qA17 GLU 14 HB3 0.00 0.06 0.14 -0.04 1.99 2.16 1s5qA17 GLU 14 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 1s5qA17 GLU 14 HG3 0.02 -0.01 -0.18 -0.04 2.34 2.13 1s5qA17 ALA 15 H 0.01 0.42 -0.37 -0.55 8.40 7.92 1s5qA17 ALA 15 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1s5qA17 ALA 15 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 1s5qA17 ALA 16 H 0.03 0.53 -0.09 -0.55 8.40 8.33 1s5qA17 ALA 16 HA 0.04 0.02 0.43 -0.75 4.34 4.08 1s5qA17 ALA 16 HB3 0.02 0.02 0.12 -0.04 1.41 1.54 1s5qA17 ASP 17 H 0.05 0.59 -0.07 -0.55 8.40 8.41 1s5qA17 ASP 17 HA 0.02 -0.00 0.43 -0.75 4.63 4.32 1s5qA17 ASP 17 HB2 0.05 0.08 0.08 -0.04 2.71 2.88 1s5qA17 ASP 17 HB3 0.03 -0.01 0.04 -0.04 2.70 2.72 1s5qA17 TYR 18 H 0.15 0.28 -0.52 -0.55 8.29 7.65 1s5qA17 TYR 18 HA 0.00 0.08 0.44 -0.75 4.56 4.33 1s5qA17 TYR 18 HB2 0.00 0.10 0.14 -0.04 3.06 3.26 1s5qA17 TYR 18 HB3 0.00 0.08 0.26 -0.04 2.98 3.28 1s5qA17 TYR 18 HD2 0.00 0.01 -0.09 -0.04 7.15 7.03 1s5qA17 TYR 18 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 1s5qA17 LEU 19 H 0.20 0.52 0.04 -0.55 8.37 8.59 1s5qA17 LEU 19 HA 0.03 0.02 0.38 -0.75 4.35 4.02 1s5qA17 LEU 19 HB2 0.06 0.04 0.07 -0.04 1.64 1.77 1s5qA17 LEU 19 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 1s5qA17 LEU 19 HG 0.19 0.26 0.17 -0.04 1.64 2.22 1s5qA17 LEU 19 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1s5qA17 LEU 19 HD23 0.21 -0.02 -0.00 -0.04 0.89 1.04 1s5qA17 GLU 20 H 0.03 0.40 -0.31 -0.55 8.60 8.18 1s5qA17 GLU 20 HA -0.00 -0.03 0.40 -0.75 4.29 3.91 1s5qA17 GLU 20 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 1s5qA17 GLU 20 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 1s5qA17 GLU 20 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.10 1s5qA17 GLU 20 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.26 1s5qA17 ARG 21 H -0.03 0.54 -0.12 -0.55 8.46 8.29 1s5qA17 ARG 21 HA -0.05 0.19 0.74 -0.75 4.34 4.46 1s5qA17 ARG 21 HB2 -0.02 -0.05 -0.07 -0.04 1.90 1.71 1s5qA17 ARG 21 HB3 -0.03 0.07 0.10 -0.04 1.80 1.89 1s5qA17 ARG 21 HG2 -0.04 0.00 0.05 -0.04 1.67 1.64 1s5qA17 ARG 21 HG3 -0.03 -0.00 0.05 -0.04 1.67 1.65 1s5qA17 ARG 21 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1s5qA17 ARG 21 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14