============================================================================= 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 8 1.040 3.949 2.564 -1.910 -99.200 -91.000 TRP6 8 1.020 5.762 1.604 -0.670 -99.200 -91.000 TYR 13 0.840 6.569 -4.292 0.407 -99.200 -91.000 PHE 14 1.000 0.809 -3.659 3.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA14 CYS 1 HA 0.02 -0.09 0.18 -0.75 4.58 3.93 1imwA14 CYS 1 HB2 0.03 0.05 -0.03 -0.04 2.97 2.98 1imwA14 CYS 1 HB3 0.02 -0.02 -0.06 -0.04 2.97 2.86 1imwA14 ARG 2 H 0.01 0.09 0.03 -0.55 8.46 8.04 1imwA14 ARG 2 HA 0.01 0.08 0.59 -0.75 4.34 4.27 1imwA14 ARG 2 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 1imwA14 ARG 2 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1imwA14 ARG 2 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 1imwA14 ARG 2 HG3 0.02 0.06 -0.33 -0.04 1.67 1.37 1imwA14 ARG 2 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1imwA14 ARG 2 HD3 0.01 -0.04 0.07 -0.04 3.22 3.23 1imwA14 ALA 3 H 0.02 0.16 0.16 -0.55 8.40 8.19 1imwA14 ALA 3 HA 0.03 -0.01 0.44 -0.75 4.34 4.04 1imwA14 ALA 3 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1imwA14 GLY 4 H 0.04 0.14 0.23 -0.55 8.43 8.30 1imwA14 GLY 4 HA2 0.04 0.13 0.43 -0.51 4.01 4.10 1imwA14 GLY 4 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 1imwA14 PRO 5 HA 0.14 0.10 0.41 -0.51 4.44 4.59 1imwA14 PRO 5 HB2 0.08 0.02 0.05 -0.04 2.28 2.40 1imwA14 PRO 5 HB3 0.11 0.06 0.11 -0.04 2.02 2.26 1imwA14 PRO 5 HG2 0.05 0.08 0.09 -0.04 2.03 2.20 1imwA14 PRO 5 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 1imwA14 PRO 5 HD2 0.04 0.13 0.19 -0.04 3.68 4.00 1imwA14 PRO 5 HD3 0.05 0.17 0.21 -0.04 3.65 4.04 1imwA14 LEU 6 H 0.03 0.16 -0.32 -0.55 8.37 7.70 1imwA14 LEU 6 HA -0.30 0.13 0.64 -0.75 4.35 4.06 1imwA14 LEU 6 HB2 -0.04 0.08 0.03 -0.04 1.64 1.68 1imwA14 LEU 6 HB3 -0.15 -0.01 0.15 -0.04 1.64 1.59 1imwA14 LEU 6 HG 0.01 -0.05 -0.04 -0.04 1.64 1.52 1imwA14 LEU 6 HD13 0.01 0.02 -0.01 -0.04 0.93 0.92 1imwA14 LEU 6 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.74 1imwA14 GLN 7 H 0.09 0.51 -0.34 -0.55 8.47 8.19 1imwA14 GLN 7 HA -0.01 0.13 0.38 -0.75 4.36 4.11 1imwA14 GLN 7 HB2 0.07 -0.15 0.22 -0.04 2.15 2.24 1imwA14 GLN 7 HB3 0.15 0.00 0.15 -0.04 2.02 2.29 1imwA14 GLN 7 HG2 0.08 0.01 -0.22 -0.04 2.40 2.22 1imwA14 GLN 7 HG3 0.04 0.05 -0.02 -0.04 2.39 2.41 1imwA14 GLN 7 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 1imwA14 GLN 7 HE22 0.05 0.02 -0.02 -0.04 7.69 7.70 1imwA14 TRP 8 H 0.38 0.19 -0.04 -0.55 7.97 7.96 1imwA14 TRP 8 HA -0.01 0.08 0.37 -0.75 4.62 4.31 1imwA14 TRP 8 HB2 0.01 0.05 0.04 -0.04 3.23 3.29 1imwA14 TRP 8 HB3 -0.00 0.03 0.11 -0.04 3.23 3.33 1imwA14 TRP 8 HD1 -0.01 0.00 0.10 -0.04 7.22 7.27 1imwA14 TRP 8 HE1 -0.02 0.20 0.17 -0.04 10.20 10.51 1imwA14 TRP 8 HE3 0.12 0.00 -0.15 -0.04 7.59 7.52 1imwA14 TRP 8 HZ2 -0.05 0.01 0.01 -0.04 7.44 7.37 1imwA14 TRP 8 HZ3 0.01 0.02 -0.04 -0.04 7.13 7.08 1imwA14 TRP 8 HH2 -0.11 0.01 -0.01 -0.04 7.19 7.04 1imwA14 LEU 9 H -1.26 0.06 -0.43 -0.55 8.37 6.18 1imwA14 LEU 9 HA -0.75 0.03 0.44 -0.75 4.35 3.32 1imwA14 LEU 9 HB2 -0.94 0.02 0.12 -0.04 1.64 0.79 1imwA14 LEU 9 HB3 -1.22 0.04 -0.03 -0.04 1.64 0.39 1imwA14 LEU 9 HG -3.09 -0.04 0.00 -0.04 1.64 -1.53 1imwA14 LEU 9 HD13 -0.65 0.01 0.02 -0.04 0.93 0.26 1imwA14 LEU 9 HD23 -1.06 0.01 0.01 -0.04 0.89 -0.19 1imwA14 CYS 10 H -0.34 0.59 -0.03 -0.55 8.50 8.16 1imwA14 CYS 10 HA -0.03 -0.00 0.29 -0.75 4.58 4.08 1imwA14 CYS 10 HB2 0.06 0.04 0.04 -0.04 2.97 3.07 1imwA14 CYS 10 HB3 0.02 -0.03 0.10 -0.04 2.97 3.02 1imwA14 GLU 11 H -0.08 0.46 -0.24 -0.55 8.60 8.19 1imwA14 GLU 11 HA -0.01 0.07 0.41 -0.75 4.29 4.01 1imwA14 GLU 11 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 1imwA14 GLU 11 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 1imwA14 GLU 11 HG2 0.00 0.10 -0.01 -0.04 2.34 2.40 1imwA14 GLU 11 HG3 0.03 -0.07 -0.06 -0.04 2.34 2.19 1imwA14 LYS 12 H -0.04 0.46 -0.03 -0.55 8.42 8.26 1imwA14 LYS 12 HA -0.06 0.03 0.32 -0.75 4.32 3.85 1imwA14 LYS 12 HB2 0.07 -0.03 0.16 -0.04 1.87 2.03 1imwA14 LYS 12 HB3 0.04 -0.05 0.12 -0.04 1.79 1.87 1imwA14 LYS 12 HG2 -0.26 0.04 -0.04 -0.04 1.46 1.16 1imwA14 LYS 12 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.35 1imwA14 LYS 12 HD2 -0.29 -0.01 -0.06 -0.04 1.69 1.29 1imwA14 LYS 12 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.50 1imwA14 LYS 12 HE2 0.11 -0.02 0.00 -0.04 2.99 3.04 1imwA14 LYS 12 HE3 0.37 0.02 -0.02 -0.04 2.99 3.32 1imwA14 TYR 13 H -0.08 0.33 0.09 -0.55 8.29 8.08 1imwA14 TYR 13 HA -0.06 0.10 0.57 -0.75 4.56 4.41 1imwA14 TYR 13 HB2 -0.84 0.04 0.18 -0.04 3.06 2.40 1imwA14 TYR 13 HB3 -0.12 -0.03 0.01 -0.04 2.98 2.80 1imwA14 TYR 13 HD2 -0.15 0.02 0.03 -0.04 7.15 7.02 1imwA14 TYR 13 HE2 0.19 -0.02 -0.03 -0.04 6.85 6.94 1imwA14 PHE 14 H -0.34 0.46 0.02 -0.55 8.34 7.92 1imwA14 PHE 14 HA 0.01 0.06 0.44 -0.75 4.62 4.38 1imwA14 PHE 14 HB2 -0.03 0.06 0.18 -0.04 3.15 3.32 1imwA14 PHE 14 HB3 -0.02 -0.04 0.15 -0.04 3.06 3.10 1imwA14 PHE 14 HD2 -0.04 0.03 -0.16 -0.04 7.28 7.07 1imwA14 PHE 14 HE2 -0.15 -0.02 -0.06 -0.04 7.38 7.12 1imwA14 PHE 14 HZ -0.22 -0.03 -0.03 -0.04 7.32 7.00 1imwA14 GLY 15 H 0.06 0.46 -0.98 -0.55 8.43 7.43 1imwA14 GLY 15 HA2 0.04 -0.04 0.23 -0.51 4.01 3.73 1imwA14 GLY 15 HA3 0.03 0.16 0.16 -0.51 4.01 3.85