============================================================================= 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 3.755 2.644 -2.339 -99.200 -91.000 TRP6 8 1.020 5.444 1.519 -1.058 -99.200 -91.000 TYR 13 0.840 6.202 -4.625 1.421 -99.200 -91.000 PHE 14 1.000 0.313 -4.367 4.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA8 CYS 1 HA 0.01 -0.11 0.21 -0.75 4.58 3.93 1imwA8 CYS 1 HB2 0.03 0.02 0.01 -0.04 2.97 2.99 1imwA8 CYS 1 HB3 0.01 -0.02 0.03 -0.04 2.97 2.95 1imwA8 ARG 2 H 0.01 0.04 0.07 -0.55 8.46 8.03 1imwA8 ARG 2 HA 0.01 0.06 0.53 -0.75 4.34 4.19 1imwA8 ARG 2 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 1imwA8 ARG 2 HB3 0.01 -0.03 0.13 -0.04 1.80 1.86 1imwA8 ARG 2 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 1imwA8 ARG 2 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 1imwA8 ARG 2 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 1imwA8 ARG 2 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1imwA8 ALA 3 H 0.02 0.05 0.15 -0.55 8.40 8.07 1imwA8 ALA 3 HA 0.02 0.07 0.32 -0.75 4.34 3.99 1imwA8 ALA 3 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1imwA8 GLY 4 H 0.04 0.24 0.25 -0.55 8.43 8.42 1imwA8 GLY 4 HA2 0.04 0.09 0.38 -0.51 4.01 4.01 1imwA8 GLY 4 HA3 0.02 0.13 0.34 -0.51 4.01 3.99 1imwA8 PRO 5 HA 0.15 0.12 0.46 -0.51 4.44 4.66 1imwA8 PRO 5 HB2 0.12 0.06 0.03 -0.04 2.28 2.45 1imwA8 PRO 5 HB3 0.09 0.06 0.14 -0.04 2.02 2.26 1imwA8 PRO 5 HG2 0.04 0.01 0.09 -0.04 2.03 2.14 1imwA8 PRO 5 HG3 0.05 0.09 0.09 -0.04 2.03 2.22 1imwA8 PRO 5 HD2 0.03 0.17 0.22 -0.04 3.68 4.06 1imwA8 PRO 5 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 1imwA8 LEU 6 H 0.01 0.18 -0.24 -0.55 8.37 7.77 1imwA8 LEU 6 HA -0.45 0.13 0.68 -0.75 4.35 3.95 1imwA8 LEU 6 HB2 -0.07 0.06 0.04 -0.04 1.64 1.63 1imwA8 LEU 6 HB3 -0.24 -0.02 0.15 -0.04 1.64 1.50 1imwA8 LEU 6 HG -0.23 0.01 0.01 -0.04 1.64 1.39 1imwA8 LEU 6 HD13 0.05 0.02 -0.18 -0.04 0.93 0.77 1imwA8 LEU 6 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1imwA8 GLN 7 H 0.03 0.40 -0.50 -0.55 8.47 7.86 1imwA8 GLN 7 HA -0.05 0.20 0.34 -0.75 4.36 4.10 1imwA8 GLN 7 HB2 0.04 -0.16 0.16 -0.04 2.15 2.15 1imwA8 GLN 7 HB3 0.11 0.03 0.16 -0.04 2.02 2.28 1imwA8 GLN 7 HG2 0.05 -0.04 -0.00 -0.04 2.40 2.36 1imwA8 GLN 7 HG3 0.07 0.00 -0.21 -0.04 2.39 2.21 1imwA8 GLN 7 HE21 0.01 -0.01 -0.34 -0.04 6.97 6.59 1imwA8 GLN 7 HE22 0.01 0.48 -0.27 -0.04 7.69 7.86 1imwA8 TRP 8 H 0.26 0.16 -0.07 -0.55 7.97 7.77 1imwA8 TRP 8 HA -0.01 0.11 0.42 -0.75 4.62 4.38 1imwA8 TRP 8 HB2 -0.01 0.04 0.02 -0.04 3.23 3.24 1imwA8 TRP 8 HB3 -0.00 0.03 0.10 -0.04 3.23 3.32 1imwA8 TRP 8 HD1 0.00 0.01 0.10 -0.04 7.22 7.29 1imwA8 TRP 8 HE1 0.00 0.23 0.19 -0.04 10.20 10.58 1imwA8 TRP 8 HE3 0.03 0.00 -0.22 -0.04 7.59 7.36 1imwA8 TRP 8 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1imwA8 TRP 8 HZ3 0.19 0.02 -0.05 -0.04 7.13 7.25 1imwA8 TRP 8 HH2 0.03 0.02 -0.01 -0.04 7.19 7.18 1imwA8 LEU 9 H -1.48 0.02 -0.51 -0.55 8.37 5.85 1imwA8 LEU 9 HA -0.84 0.05 0.25 -0.75 4.35 3.06 1imwA8 LEU 9 HB2 -2.20 -0.05 0.09 -0.04 1.64 -0.56 1imwA8 LEU 9 HB3 -0.81 0.10 0.09 -0.04 1.64 0.98 1imwA8 LEU 9 HG -1.23 -0.00 0.02 -0.04 1.64 0.38 1imwA8 LEU 9 HD13 -0.44 0.01 0.00 -0.04 0.93 0.46 1imwA8 LEU 9 HD23 -0.80 -0.01 -0.05 -0.04 0.89 -0.02 1imwA8 CYS 10 H -0.38 0.62 -0.04 -0.55 8.50 8.15 1imwA8 CYS 10 HA -0.33 -0.06 0.36 -0.75 4.58 3.80 1imwA8 CYS 10 HB2 0.08 0.05 0.04 -0.04 2.97 3.10 1imwA8 CYS 10 HB3 0.01 -0.05 0.09 -0.04 2.97 2.97 1imwA8 GLU 11 H -0.11 0.36 -0.32 -0.55 8.60 7.98 1imwA8 GLU 11 HA -0.02 0.09 0.36 -0.75 4.29 3.96 1imwA8 GLU 11 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 1imwA8 GLU 11 HB3 -0.00 -0.04 -0.04 -0.04 1.99 1.87 1imwA8 GLU 11 HG2 -0.01 0.14 0.03 -0.04 2.34 2.46 1imwA8 GLU 11 HG3 0.02 -0.09 -0.03 -0.04 2.34 2.20 1imwA8 LYS 12 H -0.08 0.52 -0.10 -0.55 8.42 8.21 1imwA8 LYS 12 HA -0.09 -0.00 0.31 -0.75 4.32 3.79 1imwA8 LYS 12 HB2 0.05 0.00 0.11 -0.04 1.87 2.00 1imwA8 LYS 12 HB3 -0.05 -0.02 0.18 -0.04 1.79 1.86 1imwA8 LYS 12 HG2 -0.73 0.01 -0.20 -0.04 1.46 0.50 1imwA8 LYS 12 HG3 -0.18 -0.02 -0.00 -0.04 1.46 1.21 1imwA8 LYS 12 HD2 0.19 -0.02 -0.03 -0.04 1.69 1.78 1imwA8 LYS 12 HD3 0.33 -0.04 -0.05 -0.04 1.68 1.88 1imwA8 LYS 12 HE2 -0.41 0.00 -0.04 -0.04 2.99 2.50 1imwA8 LYS 12 HE3 -0.10 0.00 -0.03 -0.04 2.99 2.83 1imwA8 TYR 13 H -0.16 0.57 0.02 -0.55 8.29 8.16 1imwA8 TYR 13 HA -0.10 0.08 0.55 -0.75 4.56 4.35 1imwA8 TYR 13 HB2 -1.03 0.06 0.13 -0.04 3.06 2.17 1imwA8 TYR 13 HB3 -0.21 -0.03 -0.01 -0.04 2.98 2.70 1imwA8 TYR 13 HD2 -0.21 0.05 0.05 -0.04 7.15 7.00 1imwA8 TYR 13 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.85 1imwA8 PHE 14 H -0.42 0.20 -0.00 -0.55 8.34 7.56 1imwA8 PHE 14 HA 0.02 0.05 0.38 -0.75 4.62 4.32 1imwA8 PHE 14 HB2 -0.02 0.10 0.26 -0.04 3.15 3.44 1imwA8 PHE 14 HB3 -0.01 -0.04 0.16 -0.04 3.06 3.13 1imwA8 PHE 14 HD2 -0.02 0.04 -0.11 -0.04 7.28 7.14 1imwA8 PHE 14 HE2 -0.12 -0.02 -0.05 -0.04 7.38 7.14 1imwA8 PHE 14 HZ -0.19 -0.03 -0.04 -0.04 7.32 7.02 1imwA8 GLY 15 H 0.07 0.40 -0.59 -0.55 8.43 7.76 1imwA8 GLY 15 HA2 0.05 -0.02 0.27 -0.51 4.01 3.79 1imwA8 GLY 15 HA3 0.03 0.13 0.14 -0.51 4.01 3.80