============================================================================= 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 3.425 2.719 -1.713 -99.200 -91.000 TRP6 8 1.020 5.431 1.823 -0.751 -99.200 -91.000 TYR 13 0.840 6.743 -4.170 0.304 -99.200 -91.000 PHE 14 1.000 0.926 -3.771 3.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA3 CYS 1 HA 0.03 -0.07 0.15 -0.75 4.58 3.93 1imwA3 CYS 1 HB2 0.04 0.07 -0.02 -0.04 2.97 3.01 1imwA3 CYS 1 HB3 0.02 -0.00 -0.10 -0.04 2.97 2.85 1imwA3 ARG 2 H 0.02 0.11 0.01 -0.55 8.46 8.05 1imwA3 ARG 2 HA 0.03 0.15 0.61 -0.75 4.34 4.37 1imwA3 ARG 2 HB2 0.04 -0.15 0.19 -0.04 1.90 1.94 1imwA3 ARG 2 HB3 0.04 0.04 0.05 -0.04 1.80 1.89 1imwA3 ARG 2 HG2 0.02 0.02 0.04 -0.04 1.67 1.72 1imwA3 ARG 2 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 1imwA3 ARG 2 HD2 0.02 0.06 -0.07 -0.04 3.22 3.19 1imwA3 ARG 2 HD3 0.02 0.03 -0.02 -0.04 3.22 3.22 1imwA3 ALA 3 H 0.03 0.31 0.17 -0.55 8.40 8.36 1imwA3 ALA 3 HA 0.04 0.03 0.25 -0.75 4.34 3.90 1imwA3 ALA 3 HB3 0.03 0.05 0.16 -0.04 1.41 1.60 1imwA3 GLY 4 H 0.08 0.23 0.27 -0.55 8.43 8.47 1imwA3 GLY 4 HA2 0.09 0.02 0.35 -0.51 4.01 3.97 1imwA3 GLY 4 HA3 0.06 0.19 0.59 -0.51 4.01 4.34 1imwA3 PRO 5 HA 0.16 0.11 0.41 -0.51 4.44 4.61 1imwA3 PRO 5 HB2 0.08 -0.03 0.06 -0.04 2.28 2.36 1imwA3 PRO 5 HB3 0.09 0.07 0.08 -0.04 2.02 2.22 1imwA3 PRO 5 HG2 0.05 0.05 0.01 -0.04 2.03 2.10 1imwA3 PRO 5 HG3 0.06 0.08 0.04 -0.04 2.03 2.17 1imwA3 PRO 5 HD2 0.06 0.00 -0.30 -0.04 3.68 3.41 1imwA3 PRO 5 HD3 0.06 0.20 -0.04 -0.04 3.65 3.83 1imwA3 LEU 6 H 0.09 0.35 -0.02 -0.55 8.37 8.24 1imwA3 LEU 6 HA -0.20 0.16 0.81 -0.75 4.35 4.37 1imwA3 LEU 6 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.64 1imwA3 LEU 6 HB3 -0.10 -0.00 0.13 -0.04 1.64 1.63 1imwA3 LEU 6 HG 0.05 -0.06 -0.17 -0.04 1.64 1.42 1imwA3 LEU 6 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 1imwA3 LEU 6 HD23 0.00 0.06 -0.03 -0.04 0.89 0.88 1imwA3 GLN 7 H 0.10 0.03 -0.07 -0.55 8.47 7.98 1imwA3 GLN 7 HA 0.00 0.09 0.26 -0.75 4.36 3.97 1imwA3 GLN 7 HB2 0.07 -0.12 0.14 -0.04 2.15 2.20 1imwA3 GLN 7 HB3 0.14 0.07 0.10 -0.04 2.02 2.29 1imwA3 GLN 7 HG2 0.07 0.02 -0.23 -0.04 2.40 2.23 1imwA3 GLN 7 HG3 0.04 0.03 -0.03 -0.04 2.39 2.38 1imwA3 GLN 7 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.93 1imwA3 GLN 7 HE22 0.05 0.05 -0.08 -0.04 7.69 7.66 1imwA3 TRP 8 H 0.40 0.21 -0.23 -0.55 7.97 7.80 1imwA3 TRP 8 HA -0.02 0.07 0.38 -0.75 4.62 4.29 1imwA3 TRP 8 HB2 0.00 0.03 0.03 -0.04 3.23 3.25 1imwA3 TRP 8 HB3 -0.01 0.05 0.08 -0.04 3.23 3.31 1imwA3 TRP 8 HD1 -0.02 0.08 -0.13 -0.04 7.22 7.12 1imwA3 TRP 8 HE1 -0.02 0.40 0.21 -0.04 10.20 10.74 1imwA3 TRP 8 HE3 0.08 -0.01 -0.13 -0.04 7.59 7.49 1imwA3 TRP 8 HZ2 -0.05 0.02 0.05 -0.04 7.44 7.42 1imwA3 TRP 8 HZ3 0.08 0.01 -0.03 -0.04 7.13 7.15 1imwA3 TRP 8 HH2 -0.09 0.01 0.01 -0.04 7.19 7.07 1imwA3 LEU 9 H -1.48 0.14 -0.23 -0.55 8.37 6.25 1imwA3 LEU 9 HA -0.78 -0.01 0.42 -0.75 4.35 3.22 1imwA3 LEU 9 HB2 -0.99 0.11 0.19 -0.04 1.64 0.90 1imwA3 LEU 9 HB3 -1.43 0.01 -0.02 -0.04 1.64 0.16 1imwA3 LEU 9 HG -3.12 -0.04 0.05 -0.04 1.64 -1.51 1imwA3 LEU 9 HD13 -0.63 0.01 0.06 -0.04 0.93 0.34 1imwA3 LEU 9 HD23 -1.05 -0.00 0.03 -0.04 0.89 -0.17 1imwA3 CYS 10 H -0.38 0.58 -0.11 -0.55 8.50 8.04 1imwA3 CYS 10 HA -0.01 0.01 0.29 -0.75 4.58 4.11 1imwA3 CYS 10 HB2 -0.05 0.05 0.07 -0.04 2.97 3.00 1imwA3 CYS 10 HB3 0.03 0.04 -0.02 -0.04 2.97 2.99 1imwA3 GLU 11 H -0.09 0.49 -0.20 -0.55 8.60 8.26 1imwA3 GLU 11 HA -0.01 0.08 0.43 -0.75 4.29 4.04 1imwA3 GLU 11 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 1imwA3 GLU 11 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 1imwA3 GLU 11 HG2 0.01 0.10 0.01 -0.04 2.34 2.41 1imwA3 GLU 11 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 1imwA3 LYS 12 H -0.04 0.54 0.06 -0.55 8.42 8.42 1imwA3 LYS 12 HA -0.06 0.01 0.27 -0.75 4.32 3.78 1imwA3 LYS 12 HB2 0.06 -0.04 0.13 -0.04 1.87 1.98 1imwA3 LYS 12 HB3 0.08 -0.02 0.13 -0.04 1.79 1.93 1imwA3 LYS 12 HG2 -0.53 0.01 -0.19 -0.04 1.46 0.71 1imwA3 LYS 12 HG3 -0.13 -0.01 0.00 -0.04 1.46 1.28 1imwA3 LYS 12 HD2 0.13 -0.02 -0.01 -0.04 1.69 1.74 1imwA3 LYS 12 HD3 0.39 -0.03 -0.06 -0.04 1.68 1.94 1imwA3 LYS 12 HE2 -0.20 0.00 -0.04 -0.04 2.99 2.70 1imwA3 LYS 12 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 1imwA3 TYR 13 H -0.10 0.33 0.07 -0.55 8.29 8.04 1imwA3 TYR 13 HA -0.06 0.09 0.55 -0.75 4.56 4.39 1imwA3 TYR 13 HB2 -0.78 0.05 0.18 -0.04 3.06 2.46 1imwA3 TYR 13 HB3 -0.07 -0.01 0.00 -0.04 2.98 2.86 1imwA3 TYR 13 HD2 -0.16 0.01 0.02 -0.04 7.15 6.98 1imwA3 TYR 13 HE2 0.14 -0.01 -0.03 -0.04 6.85 6.91 1imwA3 PHE 14 H -0.29 0.54 -0.02 -0.55 8.34 8.01 1imwA3 PHE 14 HA 0.01 0.05 0.39 -0.75 4.62 4.32 1imwA3 PHE 14 HB2 -0.04 0.11 0.21 -0.04 3.15 3.39 1imwA3 PHE 14 HB3 -0.03 -0.04 0.14 -0.04 3.06 3.10 1imwA3 PHE 14 HD2 -0.04 0.02 -0.17 -0.04 7.28 7.04 1imwA3 PHE 14 HE2 -0.15 -0.02 -0.05 -0.04 7.38 7.11 1imwA3 PHE 14 HZ -0.22 -0.02 -0.03 -0.04 7.32 7.01 1imwA3 GLY 15 H 0.08 0.37 -0.73 -0.55 8.43 7.61 1imwA3 GLY 15 HA2 0.04 -0.03 0.25 -0.51 4.01 3.77 1imwA3 GLY 15 HA3 0.03 0.16 0.15 -0.51 4.01 3.84