============================================================================= 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 3.867 2.737 -2.293 -99.200 -91.000 TRP6 8 1.020 5.591 1.630 -1.045 -99.200 -91.000 TYR 13 0.840 6.220 -4.725 1.093 -99.200 -91.000 PHE 14 1.000 0.174 -4.286 3.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA5 CYS 1 HA 0.02 -0.08 0.16 -0.75 4.58 3.92 1imwA5 CYS 1 HB2 0.04 0.03 -0.04 -0.04 2.97 2.96 1imwA5 CYS 1 HB3 0.01 0.00 -0.09 -0.04 2.97 2.86 1imwA5 ARG 2 H 0.01 0.10 0.01 -0.55 8.46 8.03 1imwA5 ARG 2 HA 0.01 0.12 0.61 -0.75 4.34 4.32 1imwA5 ARG 2 HB2 0.01 -0.02 0.15 -0.04 1.90 1.99 1imwA5 ARG 2 HB3 0.01 -0.05 0.00 -0.04 1.80 1.72 1imwA5 ARG 2 HG2 0.01 0.05 -0.01 -0.04 1.67 1.67 1imwA5 ARG 2 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 1imwA5 ARG 2 HD2 0.01 0.02 -0.02 -0.04 3.22 3.18 1imwA5 ARG 2 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 1imwA5 ALA 3 H 0.01 0.32 0.13 -0.55 8.40 8.31 1imwA5 ALA 3 HA 0.01 -0.03 0.40 -0.75 4.34 3.96 1imwA5 ALA 3 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1imwA5 GLY 4 H 0.02 0.21 0.04 -0.55 8.43 8.15 1imwA5 GLY 4 HA2 0.04 0.11 0.36 -0.51 4.01 4.01 1imwA5 GLY 4 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 1imwA5 PRO 5 HA 0.11 0.14 0.40 -0.51 4.44 4.58 1imwA5 PRO 5 HB2 0.07 0.06 0.05 -0.04 2.28 2.41 1imwA5 PRO 5 HB3 0.06 0.07 0.12 -0.04 2.02 2.22 1imwA5 PRO 5 HG2 0.02 -0.05 0.16 -0.04 2.03 2.11 1imwA5 PRO 5 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 1imwA5 PRO 5 HD2 0.02 0.19 0.14 -0.04 3.68 3.98 1imwA5 PRO 5 HD3 0.03 0.17 0.15 -0.04 3.65 3.97 1imwA5 LEU 6 H -0.01 0.23 0.02 -0.55 8.37 8.07 1imwA5 LEU 6 HA -0.35 0.15 0.69 -0.75 4.35 4.08 1imwA5 LEU 6 HB2 -0.11 0.07 0.14 -0.04 1.64 1.70 1imwA5 LEU 6 HB3 -0.32 -0.03 0.18 -0.04 1.64 1.43 1imwA5 LEU 6 HG -0.01 -0.03 0.00 -0.04 1.64 1.56 1imwA5 LEU 6 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 1imwA5 LEU 6 HD23 0.00 0.03 -0.10 -0.04 0.89 0.79 1imwA5 GLN 7 H 0.02 0.38 -0.71 -0.55 8.47 7.62 1imwA5 GLN 7 HA -0.06 0.13 0.34 -0.75 4.36 4.01 1imwA5 GLN 7 HB2 0.04 -0.10 0.00 -0.04 2.15 2.06 1imwA5 GLN 7 HB3 0.13 0.05 0.08 -0.04 2.02 2.23 1imwA5 GLN 7 HG2 0.05 0.02 -0.23 -0.04 2.40 2.20 1imwA5 GLN 7 HG3 0.01 0.00 -0.04 -0.04 2.39 2.33 1imwA5 GLN 7 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 1imwA5 GLN 7 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 1imwA5 TRP 8 H 0.28 0.21 -0.01 -0.55 7.97 7.91 1imwA5 TRP 8 HA -0.02 0.10 0.36 -0.75 4.62 4.31 1imwA5 TRP 8 HB2 -0.01 0.06 0.02 -0.04 3.23 3.26 1imwA5 TRP 8 HB3 -0.01 0.05 0.11 -0.04 3.23 3.35 1imwA5 TRP 8 HD1 -0.01 0.07 0.12 -0.04 7.22 7.36 1imwA5 TRP 8 HE1 -0.00 0.17 0.14 -0.04 10.20 10.46 1imwA5 TRP 8 HE3 0.05 0.01 -0.23 -0.04 7.59 7.38 1imwA5 TRP 8 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1imwA5 TRP 8 HZ3 0.18 0.03 -0.05 -0.04 7.13 7.25 1imwA5 TRP 8 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1imwA5 LEU 9 H -1.62 0.02 -0.54 -0.55 8.37 5.68 1imwA5 LEU 9 HA -0.81 0.08 0.29 -0.75 4.35 3.16 1imwA5 LEU 9 HB2 -2.40 -0.04 0.06 -0.04 1.64 -0.77 1imwA5 LEU 9 HB3 -0.91 0.08 0.09 -0.04 1.64 0.85 1imwA5 LEU 9 HG -1.26 0.01 0.02 -0.04 1.64 0.36 1imwA5 LEU 9 HD13 -0.44 0.01 0.00 -0.04 0.93 0.46 1imwA5 LEU 9 HD23 -0.79 -0.00 -0.07 -0.04 0.89 -0.01 1imwA5 CYS 10 H -0.51 0.61 -0.01 -0.55 8.50 8.04 1imwA5 CYS 10 HA -0.98 -0.02 0.35 -0.75 4.58 3.17 1imwA5 CYS 10 HB2 0.06 -0.00 0.04 -0.04 2.97 3.03 1imwA5 CYS 10 HB3 -0.11 0.01 0.13 -0.04 2.97 2.95 1imwA5 GLU 11 H -0.17 0.56 -0.19 -0.55 8.60 8.26 1imwA5 GLU 11 HA -0.04 -0.03 0.43 -0.75 4.29 3.90 1imwA5 GLU 11 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 1imwA5 GLU 11 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.92 1imwA5 GLU 11 HG2 -0.03 0.09 0.01 -0.04 2.34 2.37 1imwA5 GLU 11 HG3 0.00 -0.05 -0.06 -0.04 2.34 2.19 1imwA5 LYS 12 H -0.09 0.47 -0.12 -0.55 8.42 8.12 1imwA5 LYS 12 HA -0.07 0.03 0.35 -0.75 4.32 3.88 1imwA5 LYS 12 HB2 0.02 -0.00 0.14 -0.04 1.87 1.99 1imwA5 LYS 12 HB3 -0.04 -0.00 0.17 -0.04 1.79 1.88 1imwA5 LYS 12 HG2 -0.44 0.01 -0.16 -0.04 1.46 0.83 1imwA5 LYS 12 HG3 -0.12 -0.01 0.04 -0.04 1.46 1.32 1imwA5 LYS 12 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 1imwA5 LYS 12 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 1imwA5 LYS 12 HE2 0.32 0.01 -0.05 -0.04 2.99 3.23 1imwA5 LYS 12 HE3 -0.31 0.00 -0.04 -0.04 2.99 2.60 1imwA5 TYR 13 H -0.10 0.54 0.03 -0.55 8.29 8.21 1imwA5 TYR 13 HA -0.05 0.09 0.50 -0.75 4.56 4.35 1imwA5 TYR 13 HB2 -0.74 0.05 0.12 -0.04 3.06 2.45 1imwA5 TYR 13 HB3 -0.02 -0.02 -0.03 -0.04 2.98 2.87 1imwA5 TYR 13 HD2 -0.15 0.07 0.06 -0.04 7.15 7.09 1imwA5 TYR 13 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.86 1imwA5 PHE 14 H -0.30 0.18 0.07 -0.55 8.34 7.74 1imwA5 PHE 14 HA 0.02 0.08 0.46 -0.75 4.62 4.43 1imwA5 PHE 14 HB2 -0.02 0.08 0.10 -0.04 3.15 3.27 1imwA5 PHE 14 HB3 -0.01 -0.02 0.07 -0.04 3.06 3.06 1imwA5 PHE 14 HD2 -0.02 0.04 -0.12 -0.04 7.28 7.14 1imwA5 PHE 14 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.14 1imwA5 PHE 14 HZ -0.19 -0.03 -0.04 -0.04 7.32 7.02 1imwA5 GLY 15 H 0.03 0.36 -0.11 -0.55 8.43 8.17 1imwA5 GLY 15 HA2 0.02 0.18 0.19 -0.51 4.01 3.90 1imwA5 GLY 15 HA3 0.05 0.09 0.45 -0.51 4.01 4.08