============================================================================= 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 3.635 2.655 -2.382 -99.200 -91.000 TRP6 8 1.020 5.466 1.593 -1.251 -99.200 -91.000 TYR 13 0.840 6.191 -4.594 1.286 -99.200 -91.000 PHE 14 1.000 0.645 -4.219 4.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA15 CYS 1 HA -0.00 -0.08 0.18 -0.75 4.58 3.92 1imwA15 CYS 1 HB2 0.02 0.01 0.00 -0.04 2.97 2.96 1imwA15 CYS 1 HB3 0.03 -0.07 -0.21 -0.04 2.97 2.68 1imwA15 ARG 2 H -0.01 0.13 -0.02 -0.55 8.46 8.02 1imwA15 ARG 2 HA 0.00 0.19 0.65 -0.75 4.34 4.42 1imwA15 ARG 2 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 1imwA15 ARG 2 HB3 -0.00 -0.07 0.20 -0.04 1.80 1.88 1imwA15 ARG 2 HG2 0.02 -0.11 0.01 -0.04 1.67 1.55 1imwA15 ARG 2 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 1imwA15 ARG 2 HD2 0.02 0.03 0.02 -0.04 3.22 3.24 1imwA15 ARG 2 HD3 0.01 0.05 0.02 -0.04 3.22 3.26 1imwA15 ALA 3 H 0.01 0.60 -0.19 -0.55 8.40 8.27 1imwA15 ALA 3 HA 0.01 -0.05 0.08 -0.75 4.34 3.62 1imwA15 ALA 3 HB3 0.01 0.04 0.07 -0.04 1.41 1.50 1imwA15 GLY 4 H 0.03 0.16 0.24 -0.55 8.43 8.32 1imwA15 GLY 4 HA2 0.06 0.08 0.37 -0.51 4.01 4.01 1imwA15 GLY 4 HA3 0.04 0.12 0.43 -0.51 4.01 4.10 1imwA15 PRO 5 HA 0.16 0.13 0.57 -0.51 4.44 4.79 1imwA15 PRO 5 HB2 0.11 0.05 0.04 -0.04 2.28 2.44 1imwA15 PRO 5 HB3 0.08 0.05 0.14 -0.04 2.02 2.25 1imwA15 PRO 5 HG2 0.05 0.02 0.14 -0.04 2.03 2.20 1imwA15 PRO 5 HG3 0.05 0.08 0.08 -0.04 2.03 2.19 1imwA15 PRO 5 HD2 0.04 0.18 0.09 -0.04 3.68 3.95 1imwA15 PRO 5 HD3 0.05 0.17 0.14 -0.04 3.65 3.97 1imwA15 LEU 6 H 0.04 0.38 0.04 -0.55 8.37 8.28 1imwA15 LEU 6 HA -0.21 0.16 0.68 -0.75 4.35 4.22 1imwA15 LEU 6 HB2 -0.01 0.03 0.12 -0.04 1.64 1.73 1imwA15 LEU 6 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.53 1imwA15 LEU 6 HG -0.27 -0.08 0.12 -0.04 1.64 1.36 1imwA15 LEU 6 HD13 -0.03 0.03 -0.00 -0.04 0.93 0.88 1imwA15 LEU 6 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1imwA15 GLN 7 H 0.07 0.31 -0.54 -0.55 8.47 7.77 1imwA15 GLN 7 HA -0.02 0.07 0.23 -0.75 4.36 3.89 1imwA15 GLN 7 HB2 0.06 -0.03 -0.04 -0.04 2.15 2.10 1imwA15 GLN 7 HB3 0.14 0.09 0.10 -0.04 2.02 2.31 1imwA15 GLN 7 HG2 0.07 0.06 -0.08 -0.04 2.40 2.41 1imwA15 GLN 7 HG3 0.08 -0.00 -0.27 -0.04 2.39 2.15 1imwA15 GLN 7 HE21 0.01 -0.12 0.02 -0.04 6.97 6.84 1imwA15 GLN 7 HE22 0.02 0.08 -0.05 -0.04 7.69 7.69 1imwA15 TRP 8 H 0.32 0.22 -0.09 -0.55 7.97 7.87 1imwA15 TRP 8 HA 0.00 0.09 0.35 -0.75 4.62 4.31 1imwA15 TRP 8 HB2 0.01 0.05 0.01 -0.04 3.23 3.25 1imwA15 TRP 8 HB3 0.01 0.05 0.09 -0.04 3.23 3.33 1imwA15 TRP 8 HD1 0.01 0.03 0.01 -0.04 7.22 7.22 1imwA15 TRP 8 HE1 0.01 0.27 0.18 -0.04 10.20 10.62 1imwA15 TRP 8 HE3 0.05 -0.00 -0.24 -0.04 7.59 7.35 1imwA15 TRP 8 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 1imwA15 TRP 8 HZ3 0.16 0.02 -0.05 -0.04 7.13 7.22 1imwA15 TRP 8 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1imwA15 LEU 9 H -1.50 0.09 -0.54 -0.55 8.37 5.87 1imwA15 LEU 9 HA -0.77 0.05 0.41 -0.75 4.35 3.28 1imwA15 LEU 9 HB2 -1.71 -0.05 0.08 -0.04 1.64 -0.08 1imwA15 LEU 9 HB3 -0.68 0.08 0.03 -0.04 1.64 1.03 1imwA15 LEU 9 HG -1.47 -0.00 0.03 -0.04 1.64 0.15 1imwA15 LEU 9 HD13 -0.45 0.01 0.02 -0.04 0.93 0.46 1imwA15 LEU 9 HD23 -0.94 -0.01 0.01 -0.04 0.89 -0.10 1imwA15 CYS 10 H -0.32 0.47 -0.11 -0.55 8.50 7.99 1imwA15 CYS 10 HA -0.02 -0.03 0.41 -0.75 4.58 4.19 1imwA15 CYS 10 HB2 0.01 -0.06 0.06 -0.04 2.97 2.94 1imwA15 CYS 10 HB3 -0.02 0.09 0.10 -0.04 2.97 3.10 1imwA15 GLU 11 H -0.07 0.48 -0.17 -0.55 8.60 8.30 1imwA15 GLU 11 HA -0.00 0.03 0.27 -0.75 4.29 3.83 1imwA15 GLU 11 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 1imwA15 GLU 11 HB3 0.02 0.00 -0.07 -0.04 1.99 1.90 1imwA15 GLU 11 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1imwA15 GLU 11 HG3 0.03 0.12 -0.09 -0.04 2.34 2.36 1imwA15 LYS 12 H -0.04 0.51 -0.13 -0.55 8.42 8.20 1imwA15 LYS 12 HA -0.07 0.05 0.29 -0.75 4.32 3.84 1imwA15 LYS 12 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 1imwA15 LYS 12 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.83 1imwA15 LYS 12 HG2 -0.49 0.00 -0.15 -0.04 1.46 0.77 1imwA15 LYS 12 HG3 -0.14 0.00 0.02 -0.04 1.46 1.30 1imwA15 LYS 12 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 1imwA15 LYS 12 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.65 1imwA15 LYS 12 HE2 0.36 0.01 -0.05 -0.04 2.99 3.27 1imwA15 LYS 12 HE3 -0.21 -0.00 -0.04 -0.04 2.99 2.69 1imwA15 TYR 13 H -0.13 0.47 0.02 -0.55 8.29 8.10 1imwA15 TYR 13 HA -0.16 0.08 0.59 -0.75 4.56 4.32 1imwA15 TYR 13 HB2 -1.28 0.08 0.16 -0.04 3.06 1.97 1imwA15 TYR 13 HB3 -0.45 -0.04 0.00 -0.04 2.98 2.45 1imwA15 TYR 13 HD2 -0.26 0.05 0.07 -0.04 7.15 6.97 1imwA15 TYR 13 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.80 1imwA15 PHE 14 H -0.49 0.25 0.05 -0.55 8.34 7.59 1imwA15 PHE 14 HA 0.02 0.06 0.41 -0.75 4.62 4.35 1imwA15 PHE 14 HB2 -0.03 0.02 0.26 -0.04 3.15 3.35 1imwA15 PHE 14 HB3 -0.02 -0.02 0.13 -0.04 3.06 3.11 1imwA15 PHE 14 HD2 -0.05 0.02 -0.12 -0.04 7.28 7.09 1imwA15 PHE 14 HE2 -0.15 -0.03 -0.06 -0.04 7.38 7.10 1imwA15 PHE 14 HZ -0.25 -0.02 -0.03 -0.04 7.32 6.98 1imwA15 GLY 15 H 0.07 0.49 -0.25 -0.55 8.43 8.20 1imwA15 GLY 15 HA2 0.04 -0.01 0.14 -0.51 4.01 3.67 1imwA15 GLY 15 HA3 0.05 0.05 0.33 -0.51 4.01 3.92