============================================================================= 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 3.647 2.673 -2.380 -99.200 -91.000 TRP6 8 1.020 5.407 1.673 -1.092 -99.200 -91.000 TYR 13 0.840 6.126 -4.408 1.333 -99.200 -91.000 PHE 14 1.000 0.399 -4.246 3.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA13 CYS 1 HA 0.02 -0.09 0.18 -0.75 4.58 3.93 1imwA13 CYS 1 HB2 0.15 0.04 0.02 -0.04 2.97 3.14 1imwA13 CYS 1 HB3 0.10 0.03 -0.02 -0.04 2.97 3.04 1imwA13 ARG 2 H 0.00 0.10 0.03 -0.55 8.46 8.05 1imwA13 ARG 2 HA 0.00 0.13 0.42 -0.75 4.34 4.14 1imwA13 ARG 2 HB2 -0.00 -0.09 0.21 -0.04 1.90 1.98 1imwA13 ARG 2 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 1imwA13 ARG 2 HG2 0.00 0.07 0.00 -0.04 1.67 1.71 1imwA13 ARG 2 HG3 -0.00 0.03 0.05 -0.04 1.67 1.70 1imwA13 ARG 2 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1imwA13 ARG 2 HD3 0.00 0.05 0.01 -0.04 3.22 3.25 1imwA13 ALA 3 H 0.01 0.34 0.21 -0.55 8.40 8.41 1imwA13 ALA 3 HA -0.00 0.02 0.33 -0.75 4.34 3.94 1imwA13 ALA 3 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1imwA13 GLY 4 H 0.02 0.38 -0.25 -0.55 8.43 8.03 1imwA13 GLY 4 HA2 0.05 0.13 0.48 -0.51 4.01 4.16 1imwA13 GLY 4 HA3 0.04 0.08 0.31 -0.51 4.01 3.93 1imwA13 PRO 5 HA 0.13 0.14 0.50 -0.51 4.44 4.71 1imwA13 PRO 5 HB2 0.09 0.06 0.04 -0.04 2.28 2.43 1imwA13 PRO 5 HB3 0.07 0.06 0.13 -0.04 2.02 2.24 1imwA13 PRO 5 HG2 0.03 -0.02 0.15 -0.04 2.03 2.15 1imwA13 PRO 5 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1imwA13 PRO 5 HD2 0.03 0.06 0.05 -0.04 3.68 3.78 1imwA13 PRO 5 HD3 0.04 0.19 0.13 -0.04 3.65 3.97 1imwA13 LEU 6 H 0.01 0.25 0.03 -0.55 8.37 8.12 1imwA13 LEU 6 HA -0.33 0.15 0.70 -0.75 4.35 4.12 1imwA13 LEU 6 HB2 -0.08 0.06 0.17 -0.04 1.64 1.75 1imwA13 LEU 6 HB3 -0.27 -0.06 0.17 -0.04 1.64 1.44 1imwA13 LEU 6 HG -0.18 0.03 0.04 -0.04 1.64 1.49 1imwA13 LEU 6 HD13 0.06 0.02 -0.15 -0.04 0.93 0.82 1imwA13 LEU 6 HD23 -0.04 0.01 0.03 -0.04 0.89 0.84 1imwA13 GLN 7 H 0.05 0.31 -0.59 -0.55 8.47 7.69 1imwA13 GLN 7 HA -0.05 0.07 0.22 -0.75 4.36 3.85 1imwA13 GLN 7 HB2 0.05 0.00 -0.13 -0.04 2.15 2.03 1imwA13 GLN 7 HB3 0.13 0.04 0.03 -0.04 2.02 2.17 1imwA13 GLN 7 HG2 0.05 -0.01 -0.19 -0.04 2.40 2.21 1imwA13 GLN 7 HG3 0.02 -0.02 -0.05 -0.04 2.39 2.30 1imwA13 GLN 7 HE21 0.03 0.19 -0.33 -0.04 6.97 6.83 1imwA13 GLN 7 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 1imwA13 TRP 8 H 0.28 0.20 -0.15 -0.55 7.97 7.75 1imwA13 TRP 8 HA -0.01 0.09 0.40 -0.75 4.62 4.35 1imwA13 TRP 8 HB2 -0.00 0.04 -0.00 -0.04 3.23 3.23 1imwA13 TRP 8 HB3 -0.00 0.04 0.07 -0.04 3.23 3.30 1imwA13 TRP 8 HD1 0.00 0.03 0.00 -0.04 7.22 7.22 1imwA13 TRP 8 HE1 0.00 0.28 0.20 -0.04 10.20 10.64 1imwA13 TRP 8 HE3 0.05 -0.00 -0.24 -0.04 7.59 7.36 1imwA13 TRP 8 HZ2 -0.00 0.01 0.02 -0.04 7.44 7.43 1imwA13 TRP 8 HZ3 0.19 0.02 -0.05 -0.04 7.13 7.24 1imwA13 TRP 8 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1imwA13 LEU 9 H -1.47 0.11 -0.53 -0.55 8.37 5.93 1imwA13 LEU 9 HA -0.75 0.04 0.42 -0.75 4.35 3.30 1imwA13 LEU 9 HB2 -1.88 -0.07 0.13 -0.04 1.64 -0.23 1imwA13 LEU 9 HB3 -0.77 0.07 0.07 -0.04 1.64 0.97 1imwA13 LEU 9 HG -1.41 -0.00 0.03 -0.04 1.64 0.22 1imwA13 LEU 9 HD13 -0.45 0.00 0.02 -0.04 0.93 0.46 1imwA13 LEU 9 HD23 -0.93 -0.01 0.01 -0.04 0.89 -0.09 1imwA13 CYS 10 H -0.38 0.58 -0.08 -0.55 8.50 8.06 1imwA13 CYS 10 HA -0.11 -0.01 0.35 -0.75 4.58 4.06 1imwA13 CYS 10 HB2 -0.05 0.09 0.02 -0.04 2.97 2.99 1imwA13 CYS 10 HB3 0.04 0.05 -0.06 -0.04 2.97 2.97 1imwA13 GLU 11 H -0.10 0.50 -0.19 -0.55 8.60 8.27 1imwA13 GLU 11 HA -0.01 0.07 0.18 -0.75 4.29 3.77 1imwA13 GLU 11 HB2 0.01 -0.03 0.00 -0.04 2.09 2.04 1imwA13 GLU 11 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1imwA13 GLU 11 HG2 0.06 -0.08 -0.04 -0.04 2.34 2.24 1imwA13 GLU 11 HG3 0.05 0.09 0.09 -0.04 2.34 2.53 1imwA13 LYS 12 H -0.07 0.47 -0.18 -0.55 8.42 8.09 1imwA13 LYS 12 HA -0.06 0.05 0.34 -0.75 4.32 3.89 1imwA13 LYS 12 HB2 0.05 -0.01 0.10 -0.04 1.87 1.96 1imwA13 LYS 12 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.83 1imwA13 LYS 12 HG2 -0.41 0.00 -0.15 -0.04 1.46 0.86 1imwA13 LYS 12 HG3 -0.11 -0.01 0.03 -0.04 1.46 1.32 1imwA13 LYS 12 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 1imwA13 LYS 12 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.67 1imwA13 LYS 12 HE2 0.34 0.02 -0.06 -0.04 2.99 3.24 1imwA13 LYS 12 HE3 -0.37 -0.00 -0.05 -0.04 2.99 2.53 1imwA13 TYR 13 H -0.11 0.42 -0.01 -0.55 8.29 8.04 1imwA13 TYR 13 HA -0.10 0.09 0.60 -0.75 4.56 4.39 1imwA13 TYR 13 HB2 -1.10 0.10 0.17 -0.04 3.06 2.20 1imwA13 TYR 13 HB3 -0.23 -0.03 0.01 -0.04 2.98 2.68 1imwA13 TYR 13 HD2 -0.22 0.05 0.07 -0.04 7.15 7.01 1imwA13 TYR 13 HE2 0.06 -0.03 -0.01 -0.04 6.85 6.83 1imwA13 PHE 14 H -0.44 0.28 0.03 -0.55 8.34 7.65 1imwA13 PHE 14 HA 0.02 0.06 0.41 -0.75 4.62 4.36 1imwA13 PHE 14 HB2 -0.03 0.08 0.24 -0.04 3.15 3.40 1imwA13 PHE 14 HB3 -0.02 -0.04 0.15 -0.04 3.06 3.12 1imwA13 PHE 14 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 1imwA13 PHE 14 HE2 -0.14 -0.04 -0.06 -0.04 7.38 7.10 1imwA13 PHE 14 HZ -0.23 -0.03 -0.03 -0.04 7.32 6.98 1imwA13 GLY 15 H 0.07 0.42 -0.71 -0.55 8.43 7.67 1imwA13 GLY 15 HA2 0.04 0.11 0.20 -0.51 4.01 3.85 1imwA13 GLY 15 HA3 0.02 0.10 0.07 -0.51 4.01 3.69