============================================================================= 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 3.499 2.779 -2.542 -99.200 -91.000 TRP6 8 1.020 5.243 1.723 -1.277 -99.200 -91.000 TYR 13 0.840 6.150 -4.691 1.432 -99.200 -91.000 PHE 14 1.000 -0.098 -4.007 3.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA16 CYS 1 HA 0.08 -0.08 0.16 -0.75 4.58 3.99 1imwA16 CYS 1 HB2 0.08 0.05 -0.02 -0.04 2.97 3.05 1imwA16 CYS 1 HB3 0.03 0.02 -0.01 -0.04 2.97 2.96 1imwA16 ARG 2 H 0.03 0.14 -0.03 -0.55 8.46 8.04 1imwA16 ARG 2 HA 0.01 0.20 0.69 -0.75 4.34 4.48 1imwA16 ARG 2 HB2 -0.01 -0.09 0.21 -0.04 1.90 1.97 1imwA16 ARG 2 HB3 0.01 0.01 0.12 -0.04 1.80 1.90 1imwA16 ARG 2 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1imwA16 ARG 2 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1imwA16 ARG 2 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1imwA16 ARG 2 HD3 0.00 0.09 -0.21 -0.04 3.22 3.06 1imwA16 ALA 3 H 0.01 0.54 -0.18 -0.55 8.40 8.22 1imwA16 ALA 3 HA -0.01 -0.01 0.14 -0.75 4.34 3.71 1imwA16 ALA 3 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1imwA16 GLY 4 H 0.02 0.39 0.03 -0.55 8.43 8.32 1imwA16 GLY 4 HA2 0.05 0.11 0.46 -0.51 4.01 4.12 1imwA16 GLY 4 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 1imwA16 PRO 5 HA 0.14 0.14 0.50 -0.51 4.44 4.70 1imwA16 PRO 5 HB2 0.09 0.06 0.03 -0.04 2.28 2.42 1imwA16 PRO 5 HB3 0.07 0.06 0.13 -0.04 2.02 2.24 1imwA16 PRO 5 HG2 0.03 -0.01 0.14 -0.04 2.03 2.15 1imwA16 PRO 5 HG3 0.04 0.09 0.08 -0.04 2.03 2.19 1imwA16 PRO 5 HD2 0.03 0.09 0.04 -0.04 3.68 3.80 1imwA16 PRO 5 HD3 0.04 0.18 0.12 -0.04 3.65 3.96 1imwA16 LEU 6 H -0.00 0.32 0.04 -0.55 8.37 8.18 1imwA16 LEU 6 HA -0.40 0.16 0.72 -0.75 4.35 4.08 1imwA16 LEU 6 HB2 -0.11 0.05 0.14 -0.04 1.64 1.68 1imwA16 LEU 6 HB3 -0.32 -0.03 0.18 -0.04 1.64 1.42 1imwA16 LEU 6 HG -0.00 -0.03 0.00 -0.04 1.64 1.57 1imwA16 LEU 6 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1imwA16 LEU 6 HD23 0.04 0.04 -0.13 -0.04 0.89 0.80 1imwA16 GLN 7 H 0.01 0.33 -0.51 -0.55 8.47 7.75 1imwA16 GLN 7 HA -0.07 0.06 0.23 -0.75 4.36 3.82 1imwA16 GLN 7 HB2 0.04 -0.01 -0.12 -0.04 2.15 2.03 1imwA16 GLN 7 HB3 0.11 0.03 0.05 -0.04 2.02 2.18 1imwA16 GLN 7 HG2 0.03 -0.00 -0.19 -0.04 2.40 2.19 1imwA16 GLN 7 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 1imwA16 GLN 7 HE21 0.03 0.11 -0.38 -0.04 6.97 6.69 1imwA16 GLN 7 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 1imwA16 TRP 8 H 0.25 0.21 -0.08 -0.55 7.97 7.80 1imwA16 TRP 8 HA -0.02 0.08 0.37 -0.75 4.62 4.30 1imwA16 TRP 8 HB2 -0.01 0.05 0.00 -0.04 3.23 3.23 1imwA16 TRP 8 HB3 -0.01 0.05 0.09 -0.04 3.23 3.32 1imwA16 TRP 8 HD1 -0.00 0.04 0.02 -0.04 7.22 7.23 1imwA16 TRP 8 HE1 -0.00 0.35 0.23 -0.04 10.20 10.73 1imwA16 TRP 8 HE3 0.02 -0.00 -0.26 -0.04 7.59 7.30 1imwA16 TRP 8 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.44 1imwA16 TRP 8 HZ3 0.14 0.02 -0.04 -0.04 7.13 7.21 1imwA16 TRP 8 HH2 0.01 0.02 -0.00 -0.04 7.19 7.17 1imwA16 LEU 9 H -1.66 0.06 -0.60 -0.55 8.37 5.62 1imwA16 LEU 9 HA -0.83 0.05 0.33 -0.75 4.35 3.16 1imwA16 LEU 9 HB2 -2.23 -0.06 0.09 -0.04 1.64 -0.60 1imwA16 LEU 9 HB3 -0.88 0.11 0.10 -0.04 1.64 0.93 1imwA16 LEU 9 HG -1.18 -0.00 0.04 -0.04 1.64 0.46 1imwA16 LEU 9 HD13 -0.42 0.01 0.02 -0.04 0.93 0.49 1imwA16 LEU 9 HD23 -0.73 -0.01 -0.03 -0.04 0.89 0.09 1imwA16 CYS 10 H -0.49 0.56 -0.05 -0.55 8.50 7.97 1imwA16 CYS 10 HA -0.65 -0.02 0.40 -0.75 4.58 3.56 1imwA16 CYS 10 HB2 -0.09 0.12 0.10 -0.04 2.97 3.06 1imwA16 CYS 10 HB3 0.04 0.01 -0.03 -0.04 2.97 2.94 1imwA16 GLU 11 H -0.13 0.48 -0.16 -0.55 8.60 8.24 1imwA16 GLU 11 HA -0.03 -0.04 0.33 -0.75 4.29 3.81 1imwA16 GLU 11 HB2 0.01 0.06 0.10 -0.04 2.09 2.21 1imwA16 GLU 11 HB3 -0.00 0.00 0.01 -0.04 1.99 1.96 1imwA16 GLU 11 HG2 -0.01 0.16 -0.03 -0.04 2.34 2.41 1imwA16 GLU 11 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 1imwA16 LYS 12 H -0.09 0.51 -0.13 -0.55 8.42 8.16 1imwA16 LYS 12 HA -0.09 0.03 0.37 -0.75 4.32 3.88 1imwA16 LYS 12 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 1imwA16 LYS 12 HB3 -0.09 -0.03 0.14 -0.04 1.79 1.77 1imwA16 LYS 12 HG2 -0.38 0.04 -0.10 -0.04 1.46 0.97 1imwA16 LYS 12 HG3 -0.10 -0.03 0.03 -0.04 1.46 1.31 1imwA16 LYS 12 HD2 -0.47 -0.01 -0.04 -0.04 1.69 1.13 1imwA16 LYS 12 HD3 -0.17 -0.02 -0.02 -0.04 1.68 1.43 1imwA16 LYS 12 HE2 0.39 0.00 -0.05 -0.04 2.99 3.29 1imwA16 LYS 12 HE3 0.20 -0.03 -0.03 -0.04 2.99 3.10 1imwA16 TYR 13 H -0.13 0.52 0.06 -0.55 8.29 8.19 1imwA16 TYR 13 HA -0.05 0.09 0.48 -0.75 4.56 4.33 1imwA16 TYR 13 HB2 -0.77 0.06 0.14 -0.04 3.06 2.45 1imwA16 TYR 13 HB3 -0.03 -0.02 -0.01 -0.04 2.98 2.88 1imwA16 TYR 13 HD2 -0.16 0.06 0.07 -0.04 7.15 7.08 1imwA16 TYR 13 HE2 0.08 -0.02 -0.01 -0.04 6.85 6.85 1imwA16 PHE 14 H -0.31 0.24 0.13 -0.55 8.34 7.85 1imwA16 PHE 14 HA 0.02 0.08 0.46 -0.75 4.62 4.43 1imwA16 PHE 14 HB2 -0.02 0.03 0.08 -0.04 3.15 3.20 1imwA16 PHE 14 HB3 -0.01 -0.01 0.09 -0.04 3.06 3.09 1imwA16 PHE 14 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.12 1imwA16 PHE 14 HE2 -0.12 -0.03 -0.04 -0.04 7.38 7.14 1imwA16 PHE 14 HZ -0.18 -0.03 -0.04 -0.04 7.32 7.04 1imwA16 GLY 15 H 0.02 0.33 -0.26 -0.55 8.43 7.98 1imwA16 GLY 15 HA2 0.01 0.18 0.16 -0.51 4.01 3.85 1imwA16 GLY 15 HA3 0.04 0.07 0.34 -0.51 4.01 3.95