============================================================================= 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 3.715 2.692 -2.512 -99.200 -91.000 TRP6 8 1.020 5.480 1.645 -1.269 -99.200 -91.000 TYR 13 0.840 6.121 -4.554 1.484 -99.200 -91.000 PHE 14 1.000 0.322 -4.135 3.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA4 CYS 1 HA 0.02 -0.07 0.15 -0.75 4.58 3.93 1imwA4 CYS 1 HB2 0.01 -0.00 -0.09 -0.04 2.97 2.84 1imwA4 CYS 1 HB3 -0.01 0.01 -0.14 -0.04 2.97 2.80 1imwA4 ARG 2 H 0.01 0.09 0.02 -0.55 8.46 8.03 1imwA4 ARG 2 HA 0.01 0.08 0.47 -0.75 4.34 4.15 1imwA4 ARG 2 HB2 0.01 0.05 0.03 -0.04 1.90 1.95 1imwA4 ARG 2 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 1imwA4 ARG 2 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.51 1imwA4 ARG 2 HG3 0.01 -0.17 -0.48 -0.04 1.67 0.99 1imwA4 ARG 2 HD2 0.01 0.02 -0.13 -0.04 3.22 3.08 1imwA4 ARG 2 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 1imwA4 ALA 3 H 0.01 0.22 0.15 -0.55 8.40 8.24 1imwA4 ALA 3 HA 0.02 0.04 0.66 -0.75 4.34 4.31 1imwA4 ALA 3 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 1imwA4 GLY 4 H 0.03 0.31 0.11 -0.55 8.43 8.34 1imwA4 GLY 4 HA2 0.04 0.13 0.39 -0.51 4.01 4.06 1imwA4 GLY 4 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 1imwA4 PRO 5 HA 0.15 0.10 0.40 -0.51 4.44 4.58 1imwA4 PRO 5 HB2 0.06 0.01 0.06 -0.04 2.28 2.37 1imwA4 PRO 5 HB3 0.11 0.06 0.10 -0.04 2.02 2.25 1imwA4 PRO 5 HG2 0.04 0.07 0.08 -0.04 2.03 2.19 1imwA4 PRO 5 HG3 0.06 0.07 0.10 -0.04 2.03 2.21 1imwA4 PRO 5 HD2 0.03 0.11 0.16 -0.04 3.68 3.95 1imwA4 PRO 5 HD3 0.04 0.17 0.20 -0.04 3.65 4.02 1imwA4 LEU 6 H -0.00 0.15 -0.30 -0.55 8.37 7.67 1imwA4 LEU 6 HA -0.44 0.12 0.67 -0.75 4.35 3.94 1imwA4 LEU 6 HB2 -0.09 0.06 0.07 -0.04 1.64 1.64 1imwA4 LEU 6 HB3 -0.26 -0.03 0.16 -0.04 1.64 1.47 1imwA4 LEU 6 HG -0.02 -0.03 -0.05 -0.04 1.64 1.50 1imwA4 LEU 6 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1imwA4 LEU 6 HD23 -0.06 0.03 -0.16 -0.04 0.89 0.66 1imwA4 GLN 7 H 0.03 0.48 -0.30 -0.55 8.47 8.13 1imwA4 GLN 7 HA -0.04 0.25 0.48 -0.75 4.36 4.29 1imwA4 GLN 7 HB2 0.05 -0.13 0.28 -0.04 2.15 2.31 1imwA4 GLN 7 HB3 0.13 -0.03 0.19 -0.04 2.02 2.27 1imwA4 GLN 7 HG2 0.06 0.01 -0.01 -0.04 2.40 2.41 1imwA4 GLN 7 HG3 0.07 -0.01 -0.24 -0.04 2.39 2.17 1imwA4 GLN 7 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 1imwA4 GLN 7 HE22 0.02 0.12 -0.15 -0.04 7.69 7.64 1imwA4 TRP 8 H 0.28 0.19 0.00 -0.55 7.97 7.89 1imwA4 TRP 8 HA -0.01 0.10 0.35 -0.75 4.62 4.31 1imwA4 TRP 8 HB2 -0.00 0.05 0.03 -0.04 3.23 3.26 1imwA4 TRP 8 HB3 -0.00 0.04 0.11 -0.04 3.23 3.34 1imwA4 TRP 8 HD1 -0.00 0.02 0.11 -0.04 7.22 7.30 1imwA4 TRP 8 HE1 -0.00 0.25 0.19 -0.04 10.20 10.59 1imwA4 TRP 8 HE3 0.04 0.01 -0.23 -0.04 7.59 7.36 1imwA4 TRP 8 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1imwA4 TRP 8 HZ3 0.16 0.02 -0.04 -0.04 7.13 7.23 1imwA4 TRP 8 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1imwA4 LEU 9 H -1.60 0.05 -0.44 -0.55 8.37 5.82 1imwA4 LEU 9 HA -0.85 0.07 0.33 -0.75 4.35 3.15 1imwA4 LEU 9 HB2 -2.28 -0.01 0.09 -0.04 1.64 -0.60 1imwA4 LEU 9 HB3 -0.89 0.07 0.08 -0.04 1.64 0.85 1imwA4 LEU 9 HG -1.31 0.01 0.03 -0.04 1.64 0.32 1imwA4 LEU 9 HD13 -0.45 0.01 -0.00 -0.04 0.93 0.45 1imwA4 LEU 9 HD23 -0.94 -0.01 -0.04 -0.04 0.89 -0.14 1imwA4 CYS 10 H -0.47 0.57 -0.08 -0.55 8.50 7.97 1imwA4 CYS 10 HA -0.54 -0.06 0.37 -0.75 4.58 3.60 1imwA4 CYS 10 HB2 -0.04 -0.04 0.17 -0.04 2.97 3.01 1imwA4 CYS 10 HB3 -0.09 0.14 0.18 -0.04 2.97 3.16 1imwA4 GLU 11 H -0.13 0.52 -0.24 -0.55 8.60 8.21 1imwA4 GLU 11 HA -0.02 0.09 0.34 -0.75 4.29 3.94 1imwA4 GLU 11 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 1imwA4 GLU 11 HB3 0.01 0.00 -0.05 -0.04 1.99 1.90 1imwA4 GLU 11 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 1imwA4 GLU 11 HG3 0.02 -0.09 -0.09 -0.04 2.34 2.14 1imwA4 LYS 12 H -0.06 0.53 -0.07 -0.55 8.42 8.27 1imwA4 LYS 12 HA -0.05 0.03 0.29 -0.75 4.32 3.84 1imwA4 LYS 12 HB2 0.07 -0.00 0.14 -0.04 1.87 2.03 1imwA4 LYS 12 HB3 0.03 -0.02 0.16 -0.04 1.79 1.91 1imwA4 LYS 12 HG2 -0.37 0.00 -0.14 -0.04 1.46 0.91 1imwA4 LYS 12 HG3 -0.09 -0.01 0.04 -0.04 1.46 1.36 1imwA4 LYS 12 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.55 1imwA4 LYS 12 HD3 0.09 -0.02 -0.00 -0.04 1.68 1.71 1imwA4 LYS 12 HE2 0.40 0.01 -0.04 -0.04 2.99 3.32 1imwA4 LYS 12 HE3 -0.20 -0.00 -0.04 -0.04 2.99 2.71 1imwA4 TYR 13 H -0.09 0.55 -0.02 -0.55 8.29 8.18 1imwA4 TYR 13 HA -0.08 0.09 0.63 -0.75 4.56 4.44 1imwA4 TYR 13 HB2 -0.99 0.06 0.14 -0.04 3.06 2.22 1imwA4 TYR 13 HB3 -0.13 -0.03 -0.01 -0.04 2.98 2.77 1imwA4 TYR 13 HD2 -0.18 0.06 0.07 -0.04 7.15 7.06 1imwA4 TYR 13 HE2 0.06 -0.03 -0.01 -0.04 6.85 6.83 1imwA4 PHE 14 H -0.43 0.19 0.04 -0.55 8.34 7.59 1imwA4 PHE 14 HA 0.02 0.06 0.40 -0.75 4.62 4.34 1imwA4 PHE 14 HB2 -0.03 0.07 0.21 -0.04 3.15 3.35 1imwA4 PHE 14 HB3 -0.02 -0.04 0.18 -0.04 3.06 3.14 1imwA4 PHE 14 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.14 1imwA4 PHE 14 HE2 -0.15 -0.02 -0.04 -0.04 7.38 7.13 1imwA4 PHE 14 HZ -0.24 -0.02 -0.04 -0.04 7.32 6.98 1imwA4 GLY 15 H 0.05 0.24 -0.87 -0.55 8.43 7.30 1imwA4 GLY 15 HA2 0.03 0.03 0.13 -0.51 4.01 3.69 1imwA4 GLY 15 HA3 0.05 0.01 0.28 -0.51 4.01 3.84