============================================================================= 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 3.805 2.539 -2.055 -99.200 -91.000 TRP6 8 1.020 5.763 1.555 -1.080 -99.200 -91.000 TYR 13 0.840 6.682 -4.468 0.882 -99.200 -91.000 PHE 14 1.000 0.622 -3.401 3.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA2 CYS 1 HA 0.06 -0.08 0.15 -0.75 4.58 3.96 1imwA2 CYS 1 HB2 0.06 0.08 0.01 -0.04 2.97 3.07 1imwA2 CYS 1 HB3 0.03 -0.01 0.03 -0.04 2.97 2.98 1imwA2 ARG 2 H 0.04 0.12 -0.04 -0.55 8.46 8.03 1imwA2 ARG 2 HA 0.02 0.17 0.72 -0.75 4.34 4.50 1imwA2 ARG 2 HB2 0.02 0.05 0.09 -0.04 1.90 2.02 1imwA2 ARG 2 HB3 0.03 -0.12 0.18 -0.04 1.80 1.84 1imwA2 ARG 2 HG2 0.03 0.03 -0.05 -0.04 1.67 1.64 1imwA2 ARG 2 HG3 0.02 0.06 0.05 -0.04 1.67 1.75 1imwA2 ARG 2 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1imwA2 ARG 2 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1imwA2 ALA 3 H 0.02 0.46 -0.03 -0.55 8.40 8.30 1imwA2 ALA 3 HA 0.03 -0.06 0.24 -0.75 4.34 3.80 1imwA2 ALA 3 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 1imwA2 GLY 4 H 0.05 0.09 0.10 -0.55 8.43 8.13 1imwA2 GLY 4 HA2 0.06 0.01 0.39 -0.51 4.01 3.96 1imwA2 GLY 4 HA3 0.05 0.20 0.72 -0.51 4.01 4.47 1imwA2 PRO 5 HA 0.13 0.07 0.33 -0.51 4.44 4.46 1imwA2 PRO 5 HB2 0.07 0.01 0.09 -0.04 2.28 2.41 1imwA2 PRO 5 HB3 0.09 0.02 0.07 -0.04 2.02 2.17 1imwA2 PRO 5 HG2 0.04 0.05 0.06 -0.04 2.03 2.15 1imwA2 PRO 5 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 1imwA2 PRO 5 HD2 0.05 0.28 -0.13 -0.04 3.68 3.84 1imwA2 PRO 5 HD3 0.05 0.11 0.21 -0.04 3.65 3.98 1imwA2 LEU 6 H 0.05 0.54 -0.07 -0.55 8.37 8.34 1imwA2 LEU 6 HA -0.19 0.12 0.64 -0.75 4.35 4.17 1imwA2 LEU 6 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 1imwA2 LEU 6 HB3 -0.14 -0.05 0.14 -0.04 1.64 1.55 1imwA2 LEU 6 HG 0.03 0.02 -0.00 -0.04 1.64 1.65 1imwA2 LEU 6 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1imwA2 LEU 6 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1imwA2 GLN 7 H 0.11 0.37 -0.51 -0.55 8.47 7.89 1imwA2 GLN 7 HA -0.00 0.07 0.18 -0.75 4.36 3.85 1imwA2 GLN 7 HB2 0.07 -0.27 0.13 -0.04 2.15 2.04 1imwA2 GLN 7 HB3 0.14 0.09 0.10 -0.04 2.02 2.31 1imwA2 GLN 7 HG2 0.06 0.04 0.01 -0.04 2.40 2.46 1imwA2 GLN 7 HG3 0.06 0.03 -0.15 -0.04 2.39 2.29 1imwA2 GLN 7 HE21 0.01 -0.07 0.06 -0.04 6.97 6.93 1imwA2 GLN 7 HE22 0.02 0.08 -0.03 -0.04 7.69 7.72 1imwA2 TRP 8 H 0.39 0.21 -0.14 -0.55 7.97 7.88 1imwA2 TRP 8 HA -0.02 0.09 0.39 -0.75 4.62 4.31 1imwA2 TRP 8 HB2 -0.01 0.04 0.03 -0.04 3.23 3.25 1imwA2 TRP 8 HB3 -0.01 0.04 0.09 -0.04 3.23 3.31 1imwA2 TRP 8 HD1 -0.01 0.06 0.05 -0.04 7.22 7.27 1imwA2 TRP 8 HE1 -0.02 0.19 0.15 -0.04 10.20 10.47 1imwA2 TRP 8 HE3 0.06 -0.01 -0.15 -0.04 7.59 7.45 1imwA2 TRP 8 HZ2 -0.03 0.02 0.01 -0.04 7.44 7.40 1imwA2 TRP 8 HZ3 0.16 0.01 -0.04 -0.04 7.13 7.22 1imwA2 TRP 8 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.12 1imwA2 LEU 9 H -1.38 0.12 -0.32 -0.55 8.37 6.25 1imwA2 LEU 9 HA -0.78 -0.01 0.45 -0.75 4.35 3.26 1imwA2 LEU 9 HB2 -1.00 0.10 0.15 -0.04 1.64 0.85 1imwA2 LEU 9 HB3 -1.45 0.02 -0.01 -0.04 1.64 0.16 1imwA2 LEU 9 HG -2.82 -0.04 0.02 -0.04 1.64 -1.24 1imwA2 LEU 9 HD13 -0.66 0.01 0.03 -0.04 0.93 0.27 1imwA2 LEU 9 HD23 -1.00 -0.00 0.03 -0.04 0.89 -0.12 1imwA2 CYS 10 H -0.37 0.48 -0.18 -0.55 8.50 7.88 1imwA2 CYS 10 HA -0.05 0.01 0.38 -0.75 4.58 4.17 1imwA2 CYS 10 HB2 -0.03 0.08 0.12 -0.04 2.97 3.10 1imwA2 CYS 10 HB3 0.04 0.06 0.01 -0.04 2.97 3.04 1imwA2 GLU 11 H -0.07 0.47 -0.06 -0.55 8.60 8.40 1imwA2 GLU 11 HA -0.01 0.15 0.29 -0.75 4.29 3.97 1imwA2 GLU 11 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 1imwA2 GLU 11 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.94 1imwA2 GLU 11 HG2 0.02 0.14 0.03 -0.04 2.34 2.48 1imwA2 GLU 11 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.23 1imwA2 LYS 12 H -0.08 0.44 -0.19 -0.55 8.42 8.03 1imwA2 LYS 12 HA -0.05 0.09 0.48 -0.75 4.32 4.08 1imwA2 LYS 12 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 1imwA2 LYS 12 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 1imwA2 LYS 12 HG2 -0.31 -0.00 -0.15 -0.04 1.46 0.95 1imwA2 LYS 12 HG3 -0.08 0.00 0.01 -0.04 1.46 1.35 1imwA2 LYS 12 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.57 1imwA2 LYS 12 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 1imwA2 LYS 12 HE2 0.44 -0.00 -0.09 -0.04 2.99 3.30 1imwA2 LYS 12 HE3 -0.10 -0.00 -0.06 -0.04 2.99 2.79 1imwA2 TYR 13 H -0.11 0.32 0.10 -0.55 8.29 8.05 1imwA2 TYR 13 HA -0.06 0.08 0.56 -0.75 4.56 4.38 1imwA2 TYR 13 HB2 -0.75 0.08 0.21 -0.04 3.06 2.56 1imwA2 TYR 13 HB3 -0.05 -0.03 0.00 -0.04 2.98 2.86 1imwA2 TYR 13 HD2 -0.16 -0.00 0.03 -0.04 7.15 6.97 1imwA2 TYR 13 HE2 0.11 -0.01 -0.02 -0.04 6.85 6.88 1imwA2 PHE 14 H -0.27 0.55 0.09 -0.55 8.34 8.15 1imwA2 PHE 14 HA 0.01 0.03 0.40 -0.75 4.62 4.31 1imwA2 PHE 14 HB2 -0.03 0.09 0.27 -0.04 3.15 3.43 1imwA2 PHE 14 HB3 -0.03 -0.03 0.12 -0.04 3.06 3.08 1imwA2 PHE 14 HD2 -0.05 0.01 -0.16 -0.04 7.28 7.04 1imwA2 PHE 14 HE2 -0.18 -0.03 -0.05 -0.04 7.38 7.08 1imwA2 PHE 14 HZ -0.24 -0.02 -0.03 -0.04 7.32 6.99 1imwA2 GLY 15 H 0.11 0.49 -0.19 -0.55 8.43 8.30 1imwA2 GLY 15 HA2 0.04 -0.01 0.13 -0.51 4.01 3.66 1imwA2 GLY 15 HA3 0.05 0.06 0.43 -0.51 4.01 4.05