============================================================================= 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 3.786 2.682 -2.429 -99.200 -91.000 TRP6 8 1.020 5.450 1.619 -1.062 -99.200 -91.000 TYR 13 0.840 6.096 -4.673 1.535 -99.200 -91.000 PHE 14 1.000 -0.370 -3.979 3.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA20 CYS 1 HA 0.01 -0.05 0.14 -0.75 4.58 3.93 1imwA20 CYS 1 HB2 0.01 0.03 -0.04 -0.04 2.97 2.93 1imwA20 CYS 1 HB3 -0.02 0.00 -0.09 -0.04 2.97 2.83 1imwA20 ARG 2 H 0.01 0.08 0.04 -0.55 8.46 8.04 1imwA20 ARG 2 HA 0.01 0.02 0.39 -0.75 4.34 4.01 1imwA20 ARG 2 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 1imwA20 ARG 2 HB3 0.01 -0.03 0.13 -0.04 1.80 1.86 1imwA20 ARG 2 HG2 0.01 0.00 -0.03 -0.04 1.67 1.60 1imwA20 ARG 2 HG3 0.00 -0.08 -0.27 -0.04 1.67 1.29 1imwA20 ARG 2 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1imwA20 ARG 2 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1imwA20 ALA 3 H 0.01 0.14 0.19 -0.55 8.40 8.19 1imwA20 ALA 3 HA 0.01 0.08 0.48 -0.75 4.34 4.15 1imwA20 ALA 3 HB3 0.02 0.02 0.19 -0.04 1.41 1.59 1imwA20 GLY 4 H 0.00 0.47 0.06 -0.55 8.43 8.41 1imwA20 GLY 4 HA2 0.03 0.21 0.71 -0.51 4.01 4.45 1imwA20 GLY 4 HA3 0.01 0.00 0.26 -0.51 4.01 3.78 1imwA20 PRO 5 HA 0.12 0.12 0.44 -0.51 4.44 4.61 1imwA20 PRO 5 HB2 0.07 0.01 0.05 -0.04 2.28 2.37 1imwA20 PRO 5 HB3 0.10 0.07 0.11 -0.04 2.02 2.26 1imwA20 PRO 5 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 1imwA20 PRO 5 HG3 0.05 0.08 0.10 -0.04 2.03 2.22 1imwA20 PRO 5 HD2 0.03 0.09 0.20 -0.04 3.68 3.95 1imwA20 PRO 5 HD3 0.03 0.18 0.21 -0.04 3.65 4.03 1imwA20 LEU 6 H -0.01 0.14 -0.29 -0.55 8.37 7.66 1imwA20 LEU 6 HA -0.44 0.14 0.63 -0.75 4.35 3.92 1imwA20 LEU 6 HB2 -0.13 0.06 0.06 -0.04 1.64 1.58 1imwA20 LEU 6 HB3 -0.35 -0.02 0.15 -0.04 1.64 1.38 1imwA20 LEU 6 HG -0.01 -0.04 -0.03 -0.04 1.64 1.51 1imwA20 LEU 6 HD13 -0.04 0.02 -0.00 -0.04 0.93 0.87 1imwA20 LEU 6 HD23 0.02 0.03 -0.14 -0.04 0.89 0.77 1imwA20 GLN 7 H -0.01 0.49 -0.47 -0.55 8.47 7.94 1imwA20 GLN 7 HA -0.09 0.18 0.41 -0.75 4.36 4.11 1imwA20 GLN 7 HB2 0.03 0.03 0.16 -0.04 2.15 2.33 1imwA20 GLN 7 HB3 0.11 -0.03 0.11 -0.04 2.02 2.17 1imwA20 GLN 7 HG2 0.05 -0.03 -0.26 -0.04 2.40 2.11 1imwA20 GLN 7 HG3 0.00 0.09 -0.08 -0.04 2.39 2.36 1imwA20 GLN 7 HE21 0.09 -0.03 -0.02 -0.04 6.97 6.97 1imwA20 GLN 7 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 1imwA20 TRP 8 H 0.20 0.20 -0.06 -0.55 7.97 7.77 1imwA20 TRP 8 HA -0.03 0.10 0.38 -0.75 4.62 4.31 1imwA20 TRP 8 HB2 -0.01 0.05 0.01 -0.04 3.23 3.23 1imwA20 TRP 8 HB3 -0.01 0.05 0.09 -0.04 3.23 3.31 1imwA20 TRP 8 HD1 -0.01 0.05 0.11 -0.04 7.22 7.32 1imwA20 TRP 8 HE1 -0.01 0.20 0.15 -0.04 10.20 10.50 1imwA20 TRP 8 HE3 0.04 0.00 -0.27 -0.04 7.59 7.32 1imwA20 TRP 8 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.41 1imwA20 TRP 8 HZ3 0.18 0.03 -0.05 -0.04 7.13 7.25 1imwA20 TRP 8 HH2 0.03 0.02 -0.01 -0.04 7.19 7.18 1imwA20 LEU 9 H -1.66 0.04 -0.49 -0.55 8.37 5.71 1imwA20 LEU 9 HA -0.85 0.07 0.37 -0.75 4.35 3.20 1imwA20 LEU 9 HB2 -2.17 -0.05 0.10 -0.04 1.64 -0.53 1imwA20 LEU 9 HB3 -0.91 0.10 0.10 -0.04 1.64 0.88 1imwA20 LEU 9 HG -1.15 0.01 0.03 -0.04 1.64 0.49 1imwA20 LEU 9 HD13 -0.40 0.00 0.01 -0.04 0.93 0.50 1imwA20 LEU 9 HD23 -0.67 -0.00 -0.03 -0.04 0.89 0.14 1imwA20 CYS 10 H -0.59 0.60 -0.05 -0.55 8.50 7.91 1imwA20 CYS 10 HA -1.14 -0.03 0.42 -0.75 4.58 3.07 1imwA20 CYS 10 HB2 -0.19 0.00 0.13 -0.04 2.97 2.87 1imwA20 CYS 10 HB3 -0.17 0.15 0.17 -0.04 2.97 3.08 1imwA20 GLU 11 H -0.18 0.63 -0.09 -0.55 8.60 8.42 1imwA20 GLU 11 HA -0.04 0.02 0.29 -0.75 4.29 3.80 1imwA20 GLU 11 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.09 1imwA20 GLU 11 HB3 -0.03 0.12 0.08 -0.04 1.99 2.12 1imwA20 GLU 11 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.25 1imwA20 GLU 11 HG3 0.03 0.10 0.11 -0.04 2.34 2.53 1imwA20 LYS 12 H -0.09 0.45 -0.24 -0.55 8.42 7.99 1imwA20 LYS 12 HA -0.06 0.04 0.39 -0.75 4.32 3.94 1imwA20 LYS 12 HB2 0.05 -0.00 0.11 -0.04 1.87 1.99 1imwA20 LYS 12 HB3 -0.02 -0.00 0.17 -0.04 1.79 1.90 1imwA20 LYS 12 HG2 -0.42 0.01 -0.15 -0.04 1.46 0.86 1imwA20 LYS 12 HG3 -0.11 -0.01 0.03 -0.04 1.46 1.32 1imwA20 LYS 12 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 1imwA20 LYS 12 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.67 1imwA20 LYS 12 HE2 0.32 0.02 -0.04 -0.04 2.99 3.25 1imwA20 LYS 12 HE3 -0.37 0.00 -0.04 -0.04 2.99 2.54 1imwA20 TYR 13 H -0.06 0.52 0.07 -0.55 8.29 8.26 1imwA20 TYR 13 HA -0.00 0.09 0.46 -0.75 4.56 4.34 1imwA20 TYR 13 HB2 -0.49 0.09 0.15 -0.04 3.06 2.77 1imwA20 TYR 13 HB3 0.12 -0.03 -0.02 -0.04 2.98 3.01 1imwA20 TYR 13 HD2 -0.11 0.07 0.08 -0.04 7.15 7.14 1imwA20 TYR 13 HE2 0.11 -0.03 -0.01 -0.04 6.85 6.89 1imwA20 PHE 14 H -0.19 0.29 0.12 -0.55 8.34 8.00 1imwA20 PHE 14 HA 0.03 0.08 0.47 -0.75 4.62 4.44 1imwA20 PHE 14 HB2 -0.02 0.07 0.15 -0.04 3.15 3.31 1imwA20 PHE 14 HB3 -0.01 -0.03 0.05 -0.04 3.06 3.02 1imwA20 PHE 14 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.10 1imwA20 PHE 14 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.13 1imwA20 PHE 14 HZ -0.18 -0.03 -0.05 -0.04 7.32 7.01 1imwA20 GLY 15 H 0.05 0.53 -0.03 -0.55 8.43 8.43 1imwA20 GLY 15 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 1imwA20 GLY 15 HA3 0.03 0.06 0.17 -0.51 4.01 3.75