============================================================================= 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 3.895 2.814 -2.640 -99.200 -91.000 TRP6 8 1.020 5.702 1.685 -1.535 -99.200 -91.000 TYR 13 0.840 6.053 -5.105 1.623 -99.200 -91.000 PHE 14 1.000 0.434 -3.413 3.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA11 CYS 1 HA 0.13 -0.07 0.23 -0.75 4.58 4.12 1imwA11 CYS 1 HB2 0.05 0.16 0.06 -0.04 2.97 3.20 1imwA11 CYS 1 HB3 0.02 -0.05 0.09 -0.04 2.97 2.99 1imwA11 ARG 2 H 0.11 0.14 0.00 -0.55 8.46 8.16 1imwA11 ARG 2 HA -0.02 0.17 0.56 -0.75 4.34 4.29 1imwA11 ARG 2 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 1imwA11 ARG 2 HB3 -0.02 -0.09 0.10 -0.04 1.80 1.75 1imwA11 ARG 2 HG2 -0.07 -0.02 0.03 -0.04 1.67 1.57 1imwA11 ARG 2 HG3 -0.08 0.05 -0.01 -0.04 1.67 1.59 1imwA11 ARG 2 HD2 -0.21 0.09 -0.17 -0.04 3.22 2.88 1imwA11 ARG 2 HD3 -0.26 -0.03 0.03 -0.04 3.22 2.92 1imwA11 ALA 3 H 0.00 0.61 -0.13 -0.55 8.40 8.34 1imwA11 ALA 3 HA 0.02 -0.01 0.18 -0.75 4.34 3.78 1imwA11 ALA 3 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 1imwA11 GLY 4 H 0.02 0.28 0.13 -0.55 8.43 8.31 1imwA11 GLY 4 HA2 0.04 0.07 0.27 -0.51 4.01 3.88 1imwA11 GLY 4 HA3 0.03 0.12 0.52 -0.51 4.01 4.17 1imwA11 PRO 5 HA 0.12 0.13 0.49 -0.51 4.44 4.66 1imwA11 PRO 5 HB2 0.09 0.05 0.03 -0.04 2.28 2.41 1imwA11 PRO 5 HB3 0.07 0.06 0.13 -0.04 2.02 2.23 1imwA11 PRO 5 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1imwA11 PRO 5 HG3 0.03 0.09 0.06 -0.04 2.03 2.18 1imwA11 PRO 5 HD2 0.02 0.15 0.03 -0.04 3.68 3.84 1imwA11 PRO 5 HD3 0.03 0.18 0.14 -0.04 3.65 3.96 1imwA11 LEU 6 H 0.01 0.24 -0.05 -0.55 8.37 8.02 1imwA11 LEU 6 HA -0.36 0.14 0.74 -0.75 4.35 4.12 1imwA11 LEU 6 HB2 -0.07 0.09 0.18 -0.04 1.64 1.79 1imwA11 LEU 6 HB3 -0.30 -0.05 0.21 -0.04 1.64 1.46 1imwA11 LEU 6 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1imwA11 LEU 6 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1imwA11 LEU 6 HD23 0.10 0.04 -0.10 -0.04 0.89 0.89 1imwA11 GLN 7 H 0.04 0.39 -0.54 -0.55 8.47 7.81 1imwA11 GLN 7 HA -0.02 0.10 0.37 -0.75 4.36 4.06 1imwA11 GLN 7 HB2 0.05 -0.04 0.10 -0.04 2.15 2.22 1imwA11 GLN 7 HB3 0.11 0.08 0.08 -0.04 2.02 2.25 1imwA11 GLN 7 HG2 0.06 0.05 -0.05 -0.04 2.40 2.42 1imwA11 GLN 7 HG3 0.07 0.00 -0.23 -0.04 2.39 2.19 1imwA11 GLN 7 HE21 0.03 0.05 -0.09 -0.04 6.97 6.92 1imwA11 GLN 7 HE22 0.02 0.05 -0.05 -0.04 7.69 7.68 1imwA11 TRP 8 H 0.21 0.19 -0.12 -0.55 7.97 7.71 1imwA11 TRP 8 HA 0.01 0.12 0.41 -0.75 4.62 4.40 1imwA11 TRP 8 HB2 0.01 0.05 0.01 -0.04 3.23 3.26 1imwA11 TRP 8 HB3 0.01 0.04 0.08 -0.04 3.23 3.33 1imwA11 TRP 8 HD1 0.02 0.09 0.12 -0.04 7.22 7.40 1imwA11 TRP 8 HE1 0.02 0.12 0.12 -0.04 10.20 10.42 1imwA11 TRP 8 HE3 0.03 0.01 -0.30 -0.04 7.59 7.29 1imwA11 TRP 8 HZ2 0.01 0.01 0.01 -0.04 7.44 7.44 1imwA11 TRP 8 HZ3 0.09 0.02 -0.05 -0.04 7.13 7.14 1imwA11 TRP 8 HH2 0.02 0.01 -0.01 -0.04 7.19 7.18 1imwA11 LEU 9 H -1.35 0.04 -0.49 -0.55 8.37 6.02 1imwA11 LEU 9 HA -0.78 0.08 0.46 -0.75 4.35 3.36 1imwA11 LEU 9 HB2 -1.76 -0.08 0.13 -0.04 1.64 -0.10 1imwA11 LEU 9 HB3 -0.63 0.09 0.10 -0.04 1.64 1.16 1imwA11 LEU 9 HG -1.30 0.01 0.05 -0.04 1.64 0.35 1imwA11 LEU 9 HD13 -0.40 0.01 0.03 -0.04 0.93 0.52 1imwA11 LEU 9 HD23 -0.78 -0.01 0.03 -0.04 0.89 0.09 1imwA11 CYS 10 H -0.28 0.49 -0.12 -0.55 8.50 8.06 1imwA11 CYS 10 HA -0.08 -0.12 0.48 -0.75 4.58 4.11 1imwA11 CYS 10 HB2 0.17 -0.26 0.06 -0.04 2.97 2.90 1imwA11 CYS 10 HB3 -0.00 0.09 0.12 -0.04 2.97 3.13 1imwA11 GLU 11 H -0.04 0.56 -0.13 -0.55 8.60 8.45 1imwA11 GLU 11 HA 0.00 0.23 0.12 -0.75 4.29 3.89 1imwA11 GLU 11 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 1imwA11 GLU 11 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1imwA11 GLU 11 HG2 0.08 -0.09 -0.03 -0.04 2.34 2.26 1imwA11 GLU 11 HG3 0.08 0.14 0.05 -0.04 2.34 2.57 1imwA11 LYS 12 H -0.07 0.18 -0.62 -0.55 8.42 7.36 1imwA11 LYS 12 HA -0.09 0.10 0.68 -0.75 4.32 4.26 1imwA11 LYS 12 HB2 0.01 0.00 0.04 -0.04 1.87 1.89 1imwA11 LYS 12 HB3 -0.06 -0.01 0.14 -0.04 1.79 1.82 1imwA11 LYS 12 HG2 -0.53 -0.01 -0.14 -0.04 1.46 0.74 1imwA11 LYS 12 HG3 -0.16 -0.00 0.03 -0.04 1.46 1.29 1imwA11 LYS 12 HD2 -0.13 -0.03 -0.02 -0.04 1.69 1.47 1imwA11 LYS 12 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1imwA11 LYS 12 HE2 0.19 0.02 -0.00 -0.04 2.99 3.16 1imwA11 LYS 12 HE3 -0.35 -0.01 -0.02 -0.04 2.99 2.56 1imwA11 TYR 13 H -0.13 0.52 0.10 -0.55 8.29 8.22 1imwA11 TYR 13 HA -0.17 0.07 0.52 -0.75 4.56 4.23 1imwA11 TYR 13 HB2 -1.19 0.07 0.18 -0.04 3.06 2.08 1imwA11 TYR 13 HB3 -0.47 -0.04 0.01 -0.04 2.98 2.44 1imwA11 TYR 13 HD2 -0.24 0.06 0.08 -0.04 7.15 7.01 1imwA11 TYR 13 HE2 -0.02 -0.02 0.00 -0.04 6.85 6.77 1imwA11 PHE 14 H -0.50 0.17 0.16 -0.55 8.34 7.62 1imwA11 PHE 14 HA 0.02 0.07 0.42 -0.75 4.62 4.38 1imwA11 PHE 14 HB2 -0.04 -0.07 0.26 -0.04 3.15 3.27 1imwA11 PHE 14 HB3 -0.02 0.07 0.13 -0.04 3.06 3.19 1imwA11 PHE 14 HD2 -0.06 -0.05 -0.06 -0.04 7.28 7.07 1imwA11 PHE 14 HE2 -0.18 -0.02 -0.03 -0.04 7.38 7.11 1imwA11 PHE 14 HZ -0.24 -0.01 -0.02 -0.04 7.32 7.01 1imwA11 GLY 15 H 0.07 0.50 -0.15 -0.55 8.43 8.31 1imwA11 GLY 15 HA2 0.03 -0.00 0.12 -0.51 4.01 3.65 1imwA11 GLY 15 HA3 0.05 0.07 0.43 -0.51 4.01 4.05