============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 6 1.040 -26.694 -6.050 21.859 -99.200 -91.000 TRP6 6 1.020 -28.739 -6.473 20.756 -99.200 -91.000 TYR 7 0.840 -24.084 -6.766 14.881 -99.200 -91.000 PHE 18 1.000 -4.161 -10.463 16.372 -99.200 -91.000 TYR 21 0.840 -3.128 -14.922 20.693 -99.200 -91.000 TYR 22 0.840 1.361 -10.257 17.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kj0B1 GLY 0 HA2 0.06 -0.01 0.13 -0.51 4.01 3.68 3kj0B1 GLY 0 HA3 -0.00 -0.11 0.22 -0.51 4.01 3.61 3kj0B1 ARG 1 H -0.16 0.06 0.10 -0.55 8.46 7.90 3kj0B1 ARG 1 HA -0.33 0.17 0.52 -0.75 4.34 3.94 3kj0B1 ARG 1 HB2 -0.19 -0.08 0.11 -0.04 1.90 1.69 3kj0B1 ARG 1 HB3 -0.20 -0.01 0.11 -0.04 1.80 1.66 3kj0B1 ARG 1 HG2 -0.11 0.06 0.05 -0.04 1.67 1.63 3kj0B1 ARG 1 HG3 -0.10 -0.01 0.10 -0.04 1.67 1.62 3kj0B1 ARG 1 HD2 -0.06 0.04 0.03 -0.04 3.22 3.19 3kj0B1 ARG 1 HD3 -0.08 -0.01 0.04 -0.04 3.22 3.13 3kj0B1 PRO 2 HA -1.79 0.12 0.39 -0.51 4.44 2.65 3kj0B1 PRO 2 HB2 -0.14 -0.00 0.08 -0.04 2.28 2.18 3kj0B1 PRO 2 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 3kj0B1 PRO 2 HG2 -0.14 0.05 0.12 -0.04 2.03 2.02 3kj0B1 PRO 2 HG3 -0.33 0.11 0.14 -0.04 2.03 1.90 3kj0B1 PRO 2 HD2 -0.27 0.06 0.24 -0.04 3.68 3.67 3kj0B1 PRO 2 HD3 -0.41 0.23 0.28 -0.04 3.65 3.71 3kj0B1 GLU 3 H -0.22 0.14 -0.21 -0.55 8.60 7.76 3kj0B1 GLU 3 HA 0.00 0.05 0.32 -0.75 4.29 3.91 3kj0B1 GLU 3 HB2 -0.05 0.04 0.05 -0.04 2.09 2.08 3kj0B1 GLU 3 HB3 -0.10 0.03 0.09 -0.04 1.99 1.97 3kj0B1 GLU 3 HG2 -0.15 -0.12 -0.06 -0.04 2.34 1.96 3kj0B1 GLU 3 HG3 -0.08 0.05 -0.14 -0.04 2.34 2.13 3kj0B1 ILE 4 H -0.25 0.44 -0.38 -0.55 8.25 7.51 3kj0B1 ILE 4 HA 0.00 0.03 0.45 -0.75 4.18 3.91 3kj0B1 ILE 4 HB -0.15 0.20 0.02 -0.04 1.89 1.92 3kj0B1 ILE 4 HG12 -0.04 -0.01 0.00 -0.04 1.49 1.40 3kj0B1 ILE 4 HG13 -0.14 -0.09 0.03 -0.04 1.21 0.97 3kj0B1 ILE 4 HG23 0.06 -0.00 -0.04 -0.04 0.93 0.90 3kj0B1 ILE 4 HD13 -0.05 -0.00 0.05 -0.04 0.88 0.82 3kj0B1 TRP 5 H -0.23 0.35 -0.11 -0.55 7.97 7.44 3kj0B1 TRP 5 HA -0.02 0.05 0.45 -0.75 4.62 4.36 3kj0B1 TRP 5 HB2 -0.09 0.07 0.14 -0.04 3.23 3.31 3kj0B1 TRP 5 HB3 -0.12 -0.03 0.04 -0.04 3.23 3.08 3kj0B1 TRP 5 HD1 -0.00 -0.06 -0.11 -0.04 7.22 7.01 3kj0B1 TRP 5 HE1 0.00 0.17 -0.08 -0.04 10.20 10.25 3kj0B1 TRP 5 HE3 -0.01 -0.02 0.05 -0.04 7.59 7.56 3kj0B1 TRP 5 HZ2 0.01 0.08 0.01 -0.04 7.44 7.50 3kj0B1 TRP 5 HZ3 0.04 -0.03 0.03 -0.04 7.13 7.12 3kj0B1 TRP 5 HH2 0.02 -0.03 0.02 -0.04 7.19 7.16 3kj0B1 TYR 6 H 0.37 0.40 -0.11 -0.55 8.29 8.41 3kj0B1 TYR 6 HA 0.11 0.05 0.48 -0.75 4.56 4.44 3kj0B1 TYR 6 HB2 0.03 0.07 0.12 -0.04 3.06 3.25 3kj0B1 TYR 6 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.97 3kj0B1 TYR 6 HD2 0.05 0.12 -0.04 -0.04 7.15 7.24 3kj0B1 TYR 6 HE2 0.10 -0.01 -0.02 -0.04 6.85 6.88 3kj0B1 ALA 7 H 0.16 0.55 -0.10 -0.55 8.40 8.46 3kj0B1 ALA 7 HA 0.08 0.00 0.44 -0.75 4.34 4.11 3kj0B1 ALA 7 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 3kj0B1 GLN 8 H 0.11 0.52 -0.28 -0.55 8.47 8.27 3kj0B1 GLN 8 HA 0.06 -0.01 0.43 -0.75 4.36 4.08 3kj0B1 GLN 8 HB2 0.10 0.05 0.13 -0.04 2.15 2.39 3kj0B1 GLN 8 HB3 0.11 0.17 0.20 -0.04 2.02 2.46 3kj0B1 GLN 8 HG2 0.05 0.00 -0.00 -0.04 2.40 2.41 3kj0B1 GLN 8 HG3 0.04 -0.01 -0.22 -0.04 2.39 2.16 3kj0B1 GLN 8 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 3kj0B1 GLN 8 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 3kj0B1 GLU 9 H 0.06 0.46 -0.15 -0.55 8.60 8.43 3kj0B1 GLU 9 HA 0.02 0.01 0.47 -0.75 4.29 4.05 3kj0B1 GLU 9 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 3kj0B1 GLU 9 HB3 0.04 0.14 0.19 -0.04 1.99 2.32 3kj0B1 GLU 9 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 3kj0B1 GLU 9 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.18 3kj0B1 LEU 10 H 0.07 0.47 -0.14 -0.55 8.37 8.23 3kj0B1 LEU 10 HA 0.04 0.02 0.47 -0.75 4.35 4.12 3kj0B1 LEU 10 HB2 0.05 0.10 0.15 -0.04 1.64 1.90 3kj0B1 LEU 10 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 3kj0B1 LEU 10 HG 0.08 0.10 0.07 -0.04 1.64 1.85 3kj0B1 LEU 10 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 3kj0B1 LEU 10 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 3kj0B1 ARG 11 H 0.05 0.65 -0.09 -0.55 8.46 8.52 3kj0B1 ARG 11 HA 0.04 0.00 0.50 -0.75 4.34 4.13 3kj0B1 ARG 11 HB2 0.04 0.06 0.12 -0.04 1.90 2.07 3kj0B1 ARG 11 HB3 0.04 0.11 0.16 -0.04 1.80 2.06 3kj0B1 ARG 11 HG2 0.03 -0.03 -0.11 -0.04 1.67 1.51 3kj0B1 ARG 11 HG3 0.03 -0.03 0.05 -0.04 1.67 1.68 3kj0B1 ARG 11 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 3kj0B1 ARG 11 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.17 3kj0B1 ARG 12 H 0.04 0.61 -0.12 -0.55 8.46 8.43 3kj0B1 ARG 12 HA 0.03 0.01 0.44 -0.75 4.34 4.06 3kj0B1 ARG 12 HB2 0.02 0.05 0.14 -0.04 1.90 2.07 3kj0B1 ARG 12 HB3 0.03 0.11 0.20 -0.04 1.80 2.09 3kj0B1 ARG 12 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.44 3kj0B1 ARG 12 HG3 0.01 -0.03 0.03 -0.04 1.67 1.65 3kj0B1 ARG 12 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3kj0B1 ARG 12 HD3 0.01 -0.00 0.00 -0.04 3.22 3.18 3kj0B1 ILE 13 H 0.04 0.57 -0.04 -0.55 8.25 8.26 3kj0B1 ILE 13 HA 0.07 0.01 0.45 -0.75 4.18 3.96 3kj0B1 ILE 13 HB 0.03 0.08 0.19 -0.04 1.89 2.15 3kj0B1 ILE 13 HG12 0.04 -0.05 0.06 -0.04 1.49 1.50 3kj0B1 ILE 13 HG13 0.03 0.12 0.14 -0.04 1.21 1.46 3kj0B1 ILE 13 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.82 3kj0B1 ILE 13 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3kj0B1 GLY 14 H 0.05 0.62 -0.18 -0.55 8.43 8.38 3kj0B1 GLY 14 HA2 0.11 -0.01 0.40 -0.51 4.01 4.00 3kj0B1 GLY 14 HA3 0.07 0.08 0.34 -0.51 4.01 3.99 3kj0B1 ASP 15 H 0.06 0.67 -0.07 -0.55 8.40 8.51 3kj0B1 ASP 15 HA 0.06 0.00 0.49 -0.75 4.63 4.42 3kj0B1 ASP 15 HB2 0.03 0.11 0.18 -0.04 2.71 2.99 3kj0B1 ASP 15 HB3 0.02 -0.05 0.03 -0.04 2.70 2.65 3kj0B1 GLU 16 H 0.06 0.58 -0.12 -0.55 8.60 8.56 3kj0B1 GLU 16 HA -0.06 0.02 0.51 -0.75 4.29 4.00 3kj0B1 GLU 16 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 3kj0B1 GLU 16 HB3 0.07 0.14 0.22 -0.04 1.99 2.38 3kj0B1 GLU 16 HG2 0.06 0.02 -0.33 -0.04 2.34 2.05 3kj0B1 GLU 16 HG3 -0.11 -0.04 0.00 -0.04 2.34 2.15 3kj0B1 PHE 17 H 0.25 0.56 -0.11 -0.55 8.34 8.48 3kj0B1 PHE 17 HA 0.34 0.02 0.47 -0.75 4.62 4.70 3kj0B1 PHE 17 HB2 0.13 0.08 0.15 -0.04 3.15 3.47 3kj0B1 PHE 17 HB3 0.11 0.07 0.14 -0.04 3.06 3.34 3kj0B1 PHE 17 HD2 0.17 0.01 -0.05 -0.04 7.28 7.37 3kj0B1 PHE 17 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 3kj0B1 PHE 17 HZ 0.13 -0.01 -0.01 -0.04 7.32 7.38 3kj0B1 ASN 18 H 0.19 0.63 -0.08 -0.55 8.53 8.72 3kj0B1 ASN 18 HA 0.13 -0.02 0.42 -0.75 4.76 4.54 3kj0B1 ASN 18 HB2 0.11 0.14 0.19 -0.04 2.88 3.27 3kj0B1 ASN 18 HB3 0.05 0.10 0.12 -0.04 2.79 3.02 3kj0B1 ASN 18 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.96 3kj0B1 ASN 18 HD22 0.03 0.06 -0.11 -0.04 7.74 7.68 3kj0B1 ALA 19 H -0.03 0.43 -0.37 -0.55 8.40 7.88 3kj0B1 ALA 19 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 3kj0B1 ALA 19 HB3 -0.12 0.03 0.12 -0.04 1.41 1.40 3kj0B1 TYR 20 H -0.11 0.38 -0.34 -0.55 8.29 7.67 3kj0B1 TYR 20 HA -0.18 0.03 0.56 -0.75 4.56 4.22 3kj0B1 TYR 20 HB2 -0.42 0.23 0.17 -0.04 3.06 3.00 3kj0B1 TYR 20 HB3 -0.58 -0.07 0.02 -0.04 2.98 2.31 3kj0B1 TYR 20 HD2 -0.21 0.00 0.09 -0.04 7.15 7.00 3kj0B1 TYR 20 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 3kj0B1 TYR 21 H 0.09 0.33 -0.25 -0.55 8.29 7.91 3kj0B1 TYR 21 HA -0.03 0.18 0.82 -0.75 4.56 4.78 3kj0B1 TYR 21 HB2 -0.06 0.05 0.08 -0.04 3.06 3.08 3kj0B1 TYR 21 HB3 -0.03 -0.08 -0.00 -0.04 2.98 2.83 3kj0B1 TYR 21 HD2 -0.25 0.07 -0.01 -0.04 7.15 6.92 3kj0B1 TYR 21 HE2 -0.29 -0.03 -0.02 -0.04 6.85 6.47 3kj0B1 ALA 22 H 0.06 0.42 0.14 -0.55 8.40 8.48 3kj0B1 ALA 22 HA 0.05 -0.08 0.38 -0.75 4.34 3.94 3kj0B1 ALA 22 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 3kj0B1 ARG 23 H 0.03 0.02 0.12 -0.55 8.46 8.08 3kj0B1 ARG 23 HA 0.01 0.11 0.31 -0.75 4.34 4.02 3kj0B1 ARG 23 HB2 0.01 -0.06 0.06 -0.04 1.90 1.86 3kj0B1 ARG 23 HB3 0.01 0.24 -0.21 -0.04 1.80 1.80 3kj0B1 ARG 23 HG2 0.04 0.18 -0.06 -0.04 1.67 1.79 3kj0B1 ARG 23 HG3 0.02 -0.09 0.03 -0.04 1.67 1.59 3kj0B1 ARG 23 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 3kj0B1 ARG 23 HD3 0.01 0.10 -0.08 -0.04 3.22 3.21