============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 5 1.040 20.612 28.860 41.096 -99.200 -91.000 TRP6 5 1.020 20.117 26.691 41.882 -99.200 -91.000 TYR 20 0.840 8.694 15.372 26.029 -99.200 -91.000 TYR 21 0.840 4.854 15.834 29.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kj2B1 ARG 1 HA 0.06 -0.02 0.24 -0.75 4.34 3.86 3kj2B1 ARG 1 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 3kj2B1 ARG 1 HB3 0.02 0.03 0.09 -0.04 1.80 1.89 3kj2B1 ARG 1 HG2 0.01 -0.01 -0.22 -0.04 1.67 1.41 3kj2B1 ARG 1 HG3 0.04 -0.02 0.01 -0.04 1.67 1.65 3kj2B1 ARG 1 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 3kj2B1 ARG 1 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 3kj2B1 PRO 2 HA 0.08 0.10 0.64 -0.51 4.44 4.76 3kj2B1 PRO 2 HB2 0.05 0.03 0.04 -0.04 2.28 2.35 3kj2B1 PRO 2 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3kj2B1 PRO 2 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 3kj2B1 PRO 2 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 3kj2B1 PRO 2 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 3kj2B1 PRO 2 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 3kj2B1 GLU 3 H 0.07 0.28 -0.03 -0.55 8.60 8.38 3kj2B1 GLU 3 HA 0.09 0.08 0.44 -0.75 4.29 4.15 3kj2B1 GLU 3 HB2 0.05 0.06 0.04 -0.04 2.09 2.20 3kj2B1 GLU 3 HB3 0.04 0.02 0.04 -0.04 1.99 2.06 3kj2B1 GLU 3 HG2 0.05 0.00 0.02 -0.04 2.34 2.37 3kj2B1 GLU 3 HG3 0.04 0.01 0.08 -0.04 2.34 2.43 3kj2B1 ILE 4 H 0.09 0.18 -0.36 -0.55 8.25 7.61 3kj2B1 ILE 4 HA 0.04 0.08 0.47 -0.75 4.18 4.02 3kj2B1 ILE 4 HB 0.09 0.13 0.08 -0.04 1.89 2.15 3kj2B1 ILE 4 HG12 0.04 0.03 0.03 -0.04 1.49 1.55 3kj2B1 ILE 4 HG13 0.03 -0.01 0.00 -0.04 1.21 1.20 3kj2B1 ILE 4 HG23 0.05 0.00 -0.07 -0.04 0.93 0.86 3kj2B1 ILE 4 HD13 0.05 -0.01 0.02 -0.04 0.88 0.89 3kj2B1 TRP 5 H 0.28 0.44 -0.21 -0.55 7.97 7.93 3kj2B1 TRP 5 HA 0.00 0.03 0.46 -0.75 4.62 4.36 3kj2B1 TRP 5 HB2 0.00 0.06 0.16 -0.04 3.23 3.41 3kj2B1 TRP 5 HB3 0.00 0.12 0.20 -0.04 3.23 3.51 3kj2B1 TRP 5 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 3kj2B1 TRP 5 HE1 0.00 0.01 -0.00 -0.04 10.20 10.17 3kj2B1 TRP 5 HE3 0.00 0.08 -0.13 -0.04 7.59 7.50 3kj2B1 TRP 5 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 3kj2B1 TRP 5 HZ3 0.00 0.00 -0.02 -0.04 7.13 7.06 3kj2B1 TRP 5 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.14 3kj2B1 ILE 6 H 0.28 0.53 -0.14 -0.55 8.25 8.37 3kj2B1 ILE 6 HA -0.17 0.02 0.46 -0.75 4.18 3.73 3kj2B1 ILE 6 HB 0.09 0.09 0.14 -0.04 1.89 2.17 3kj2B1 ILE 6 HG12 0.40 -0.05 0.05 -0.04 1.49 1.85 3kj2B1 ILE 6 HG13 0.36 0.46 0.16 -0.04 1.21 2.16 3kj2B1 ILE 6 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 3kj2B1 ILE 6 HD13 0.13 -0.03 -0.05 -0.04 0.88 0.89 3kj2B1 ALA 7 H -0.00 0.51 -0.22 -0.55 8.40 8.14 3kj2B1 ALA 7 HA -0.05 -0.01 0.46 -0.75 4.34 3.98 3kj2B1 ALA 7 HB3 -0.02 0.04 0.12 -0.04 1.41 1.52 3kj2B1 GLN 8 H -0.14 0.49 -0.23 -0.55 8.47 8.05 3kj2B1 GLN 8 HA -0.11 0.00 0.44 -0.75 4.36 3.94 3kj2B1 GLN 8 HB2 -0.32 0.17 0.21 -0.04 2.15 2.17 3kj2B1 GLN 8 HB3 -0.17 -0.06 0.04 -0.04 2.02 1.79 3kj2B1 GLN 8 HG2 -0.05 -0.06 0.04 -0.04 2.40 2.29 3kj2B1 GLN 8 HG3 -0.04 0.33 0.10 -0.04 2.39 2.73 3kj2B1 GLN 8 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.93 3kj2B1 GLN 8 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 3kj2B1 GLU 9 H -0.49 0.50 -0.13 -0.55 8.60 7.92 3kj2B1 GLU 9 HA -0.31 0.02 0.47 -0.75 4.29 3.72 3kj2B1 GLU 9 HB2 -0.49 0.12 0.21 -0.04 2.09 1.89 3kj2B1 GLU 9 HB3 -0.34 -0.04 0.02 -0.04 1.99 1.58 3kj2B1 GLU 9 HG2 -1.78 0.22 0.08 -0.04 2.34 0.81 3kj2B1 GLU 9 HG3 -1.35 -0.03 0.02 -0.04 2.34 0.94 3kj2B1 LEU 10 H -0.18 0.59 0.01 -0.55 8.37 8.25 3kj2B1 LEU 10 HA -0.08 0.00 0.41 -0.75 4.35 3.92 3kj2B1 LEU 10 HB2 -0.07 0.10 0.15 -0.04 1.64 1.78 3kj2B1 LEU 10 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.55 3kj2B1 LEU 10 HG -0.09 0.12 0.11 -0.04 1.64 1.75 3kj2B1 LEU 10 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 3kj2B1 LEU 10 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.82 3kj2B1 ARG 11 H -0.09 0.55 -0.25 -0.55 8.46 8.11 3kj2B1 ARG 11 HA -0.04 0.01 0.50 -0.75 4.34 4.06 3kj2B1 ARG 11 HB2 -0.05 0.03 0.12 -0.04 1.90 1.96 3kj2B1 ARG 11 HB3 -0.07 0.11 0.17 -0.04 1.80 1.97 3kj2B1 ARG 11 HG2 -0.03 -0.01 -0.20 -0.04 1.67 1.38 3kj2B1 ARG 11 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.60 3kj2B1 ARG 11 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 3kj2B1 ARG 11 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.11 3kj2B1 ARG 12 H -0.10 0.59 -0.06 -0.55 8.46 8.35 3kj2B1 ARG 12 HA -0.04 -0.00 0.46 -0.75 4.34 4.00 3kj2B1 ARG 12 HB2 -0.09 0.04 0.17 -0.04 1.90 1.98 3kj2B1 ARG 12 HB3 -0.11 0.09 0.25 -0.04 1.80 1.99 3kj2B1 ARG 12 HG2 -0.05 -0.02 -0.21 -0.04 1.67 1.35 3kj2B1 ARG 12 HG3 -0.04 -0.04 0.05 -0.04 1.67 1.60 3kj2B1 ARG 12 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.10 3kj2B1 ARG 12 HD3 -0.07 -0.00 0.00 -0.04 3.22 3.11 3kj2B1 ILE 13 H -0.07 0.72 -0.04 -0.55 8.25 8.30 3kj2B1 ILE 13 HA -0.03 0.03 0.48 -0.75 4.18 3.90 3kj2B1 ILE 13 HB -0.05 0.06 0.12 -0.04 1.89 1.98 3kj2B1 ILE 13 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.38 3kj2B1 ILE 13 HG13 -0.09 0.16 0.10 -0.04 1.21 1.34 3kj2B1 ILE 13 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3kj2B1 ILE 13 HD13 -0.06 -0.03 -0.06 -0.04 0.88 0.69 3kj2B1 GLY 14 H -0.03 0.64 -0.12 -0.55 8.43 8.37 3kj2B1 GLY 14 HA2 0.00 -0.01 0.42 -0.51 4.01 3.92 3kj2B1 GLY 14 HA3 -0.01 0.10 0.37 -0.51 4.01 3.96 3kj2B1 ASP 15 H -0.01 0.66 -0.05 -0.55 8.40 8.45 3kj2B1 ASP 15 HA 0.02 0.01 0.47 -0.75 4.63 4.37 3kj2B1 ASP 15 HB2 -0.01 0.14 0.15 -0.04 2.71 2.95 3kj2B1 ASP 15 HB3 0.00 -0.05 0.03 -0.04 2.70 2.65 3kj2B1 GLU 16 H 0.00 0.42 -0.28 -0.55 8.60 8.19 3kj2B1 GLU 16 HA 0.02 0.01 0.49 -0.75 4.29 4.06 3kj2B1 GLU 16 HB2 -0.01 0.06 0.16 -0.04 2.09 2.26 3kj2B1 GLU 16 HB3 -0.01 0.10 0.21 -0.04 1.99 2.25 3kj2B1 GLU 16 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 3kj2B1 GLU 16 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.27 3kj2B1 GLU 17 H 0.04 0.63 -0.08 -0.55 8.60 8.64 3kj2B1 GLU 17 HA 0.12 0.01 0.53 -0.75 4.29 4.19 3kj2B1 GLU 17 HB2 0.07 0.14 0.20 -0.04 2.09 2.47 3kj2B1 GLU 17 HB3 0.19 -0.06 0.01 -0.04 1.99 2.09 3kj2B1 GLU 17 HG2 0.02 0.07 0.07 -0.04 2.34 2.47 3kj2B1 GLU 17 HG3 0.05 -0.05 0.00 -0.04 2.34 2.30 3kj2B1 ASN 18 H 0.08 0.54 -0.13 -0.55 8.53 8.47 3kj2B1 ASN 18 HA 0.13 0.01 0.41 -0.75 4.76 4.55 3kj2B1 ASN 18 HB2 0.04 0.10 0.15 -0.04 2.88 3.13 3kj2B1 ASN 18 HB3 0.04 0.08 0.15 -0.04 2.79 3.03 3kj2B1 ASN 18 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 3kj2B1 ASN 18 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 3kj2B1 ALA 19 H 0.07 0.57 -0.13 -0.55 8.40 8.36 3kj2B1 ALA 19 HA 0.04 -0.01 0.38 -0.75 4.34 3.99 3kj2B1 ALA 19 HB3 0.04 0.02 0.11 -0.04 1.41 1.53 3kj2B1 TYR 20 H 0.16 0.38 -0.27 -0.55 8.29 8.01 3kj2B1 TYR 20 HA -0.08 -0.01 0.36 -0.75 4.56 4.08 3kj2B1 TYR 20 HB2 -0.10 0.01 0.15 -0.04 3.06 3.08 3kj2B1 TYR 20 HB3 -0.15 0.13 0.20 -0.04 2.98 3.12 3kj2B1 TYR 20 HD2 -0.77 0.01 -0.02 -0.04 7.15 6.33 3kj2B1 TYR 20 HE2 -0.38 -0.03 -0.02 -0.04 6.85 6.38 3kj2B1 TYR 21 H 0.22 0.44 -0.11 -0.55 8.29 8.30 3kj2B1 TYR 21 HA -0.20 0.04 0.49 -0.75 4.56 4.14 3kj2B1 TYR 21 HB2 0.03 0.08 0.09 -0.04 3.06 3.23 3kj2B1 TYR 21 HB3 -0.01 -0.05 0.06 -0.04 2.98 2.94 3kj2B1 TYR 21 HD2 0.08 0.16 0.06 -0.04 7.15 7.40 3kj2B1 TYR 21 HE2 0.11 -0.04 0.01 -0.04 6.85 6.89 3kj2B1 ARG 22 H 0.06 0.36 -0.44 -0.55 8.46 7.89 3kj2B1 ARG 22 HA 0.03 0.01 0.27 -0.75 4.34 3.90 3kj2B1 ARG 22 HB2 0.04 0.29 0.08 -0.04 1.90 2.27 3kj2B1 ARG 22 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 3kj2B1 ARG 22 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 3kj2B1 ARG 22 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 3kj2B1 ARG 22 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 3kj2B1 ARG 22 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14