============================================================================= 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 3.724 2.720 -2.290 -99.200 -91.000 TRP6 8 1.020 5.474 1.712 -0.993 -99.200 -91.000 TYR 13 0.840 6.209 -4.533 1.144 -99.200 -91.000 PHE 14 1.000 0.627 -4.387 4.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA12 CYS 1 HA 0.00 0.01 0.19 -0.75 4.58 4.02 1imwA12 CYS 1 HB2 0.05 0.05 0.03 -0.04 2.97 3.06 1imwA12 CYS 1 HB3 0.03 -0.10 0.05 -0.04 2.97 2.91 1imwA12 ARG 2 H 0.01 0.14 -0.13 -0.55 8.46 7.93 1imwA12 ARG 2 HA 0.00 0.10 0.33 -0.75 4.34 4.03 1imwA12 ARG 2 HB2 -0.00 0.26 0.02 -0.04 1.90 2.14 1imwA12 ARG 2 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.68 1imwA12 ARG 2 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 1imwA12 ARG 2 HG3 -0.00 -0.35 -0.07 -0.04 1.67 1.21 1imwA12 ARG 2 HD2 0.00 0.13 0.03 -0.04 3.22 3.34 1imwA12 ARG 2 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1imwA12 ALA 3 H 0.01 0.26 -0.02 -0.55 8.40 8.10 1imwA12 ALA 3 HA 0.01 0.06 0.53 -0.75 4.34 4.19 1imwA12 ALA 3 HB3 0.02 0.04 0.14 -0.04 1.41 1.56 1imwA12 GLY 4 H 0.03 0.30 -0.05 -0.55 8.43 8.16 1imwA12 GLY 4 HA2 0.05 0.09 0.26 -0.51 4.01 3.90 1imwA12 GLY 4 HA3 0.04 0.13 0.49 -0.51 4.01 4.16 1imwA12 PRO 5 HA 0.15 0.13 0.44 -0.51 4.44 4.66 1imwA12 PRO 5 HB2 0.10 0.06 0.03 -0.04 2.28 2.43 1imwA12 PRO 5 HB3 0.08 0.06 0.12 -0.04 2.02 2.25 1imwA12 PRO 5 HG2 0.04 -0.02 0.09 -0.04 2.03 2.10 1imwA12 PRO 5 HG3 0.04 0.10 0.06 -0.04 2.03 2.20 1imwA12 PRO 5 HD2 0.03 0.12 0.04 -0.04 3.68 3.83 1imwA12 PRO 5 HD3 0.05 0.19 0.15 -0.04 3.65 3.99 1imwA12 LEU 6 H 0.01 0.20 -0.10 -0.55 8.37 7.94 1imwA12 LEU 6 HA -0.44 0.12 0.74 -0.75 4.35 4.01 1imwA12 LEU 6 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 1imwA12 LEU 6 HB3 -0.23 -0.07 0.20 -0.04 1.64 1.50 1imwA12 LEU 6 HG -0.23 0.01 0.03 -0.04 1.64 1.40 1imwA12 LEU 6 HD13 0.05 0.02 -0.18 -0.04 0.93 0.78 1imwA12 LEU 6 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1imwA12 GLN 7 H 0.06 0.42 -0.53 -0.55 8.47 7.87 1imwA12 GLN 7 HA -0.02 0.11 0.52 -0.75 4.36 4.23 1imwA12 GLN 7 HB2 0.06 -0.06 0.15 -0.04 2.15 2.26 1imwA12 GLN 7 HB3 0.15 0.06 0.16 -0.04 2.02 2.36 1imwA12 GLN 7 HG2 0.07 0.05 -0.02 -0.04 2.40 2.45 1imwA12 GLN 7 HG3 0.08 0.01 -0.24 -0.04 2.39 2.21 1imwA12 GLN 7 HE21 0.03 0.05 -0.04 -0.04 6.97 6.97 1imwA12 GLN 7 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 1imwA12 TRP 8 H 0.31 0.20 -0.06 -0.55 7.97 7.87 1imwA12 TRP 8 HA -0.01 0.11 0.36 -0.75 4.62 4.33 1imwA12 TRP 8 HB2 -0.00 0.05 0.01 -0.04 3.23 3.25 1imwA12 TRP 8 HB3 0.00 0.04 0.09 -0.04 3.23 3.33 1imwA12 TRP 8 HD1 0.01 0.02 0.09 -0.04 7.22 7.30 1imwA12 TRP 8 HE1 0.01 0.29 0.22 -0.04 10.20 10.69 1imwA12 TRP 8 HE3 0.05 0.01 -0.21 -0.04 7.59 7.40 1imwA12 TRP 8 HZ2 0.01 0.02 0.02 -0.04 7.44 7.45 1imwA12 TRP 8 HZ3 0.19 0.02 -0.04 -0.04 7.13 7.26 1imwA12 TRP 8 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 1imwA12 LEU 9 H -1.53 0.03 -0.42 -0.55 8.37 5.91 1imwA12 LEU 9 HA -0.80 0.08 0.34 -0.75 4.35 3.22 1imwA12 LEU 9 HB2 -1.94 -0.03 0.13 -0.04 1.64 -0.25 1imwA12 LEU 9 HB3 -0.72 0.07 0.09 -0.04 1.64 1.04 1imwA12 LEU 9 HG -1.34 0.01 0.04 -0.04 1.64 0.30 1imwA12 LEU 9 HD13 -0.39 0.01 0.01 -0.04 0.93 0.52 1imwA12 LEU 9 HD23 -0.80 -0.00 -0.01 -0.04 0.89 0.03 1imwA12 CYS 10 H -0.36 0.63 -0.05 -0.55 8.50 8.18 1imwA12 CYS 10 HA -0.08 -0.05 0.46 -0.75 4.58 4.16 1imwA12 CYS 10 HB2 -0.06 0.16 0.19 -0.04 2.97 3.22 1imwA12 CYS 10 HB3 0.03 -0.01 0.01 -0.04 2.97 2.95 1imwA12 GLU 11 H -0.09 0.59 -0.10 -0.55 8.60 8.45 1imwA12 GLU 11 HA -0.01 0.19 0.22 -0.75 4.29 3.93 1imwA12 GLU 11 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 1imwA12 GLU 11 HB3 0.00 0.09 0.10 -0.04 1.99 2.14 1imwA12 GLU 11 HG2 0.06 -0.10 -0.06 -0.04 2.34 2.20 1imwA12 GLU 11 HG3 0.05 0.10 0.05 -0.04 2.34 2.50 1imwA12 LYS 12 H -0.09 0.38 -0.33 -0.55 8.42 7.83 1imwA12 LYS 12 HA -0.08 0.08 0.52 -0.75 4.32 4.08 1imwA12 LYS 12 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1imwA12 LYS 12 HB3 -0.09 -0.02 0.14 -0.04 1.79 1.78 1imwA12 LYS 12 HG2 -0.49 0.01 -0.16 -0.04 1.46 0.77 1imwA12 LYS 12 HG3 -0.15 -0.01 0.02 -0.04 1.46 1.29 1imwA12 LYS 12 HD2 -0.13 -0.02 -0.03 -0.04 1.69 1.47 1imwA12 LYS 12 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1imwA12 LYS 12 HE2 0.23 0.02 -0.05 -0.04 2.99 3.14 1imwA12 LYS 12 HE3 -0.53 -0.00 -0.04 -0.04 2.99 2.38 1imwA12 TYR 13 H -0.14 0.45 0.08 -0.55 8.29 8.14 1imwA12 TYR 13 HA -0.13 0.08 0.46 -0.75 4.56 4.21 1imwA12 TYR 13 HB2 -1.14 0.06 0.17 -0.04 3.06 2.12 1imwA12 TYR 13 HB3 -0.37 -0.03 -0.01 -0.04 2.98 2.53 1imwA12 TYR 13 HD2 -0.24 0.07 0.08 -0.04 7.15 7.01 1imwA12 TYR 13 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.82 1imwA12 PHE 14 H -0.38 0.20 0.13 -0.55 8.34 7.74 1imwA12 PHE 14 HA 0.02 0.10 0.47 -0.75 4.62 4.46 1imwA12 PHE 14 HB2 -0.03 -0.06 0.21 -0.04 3.15 3.23 1imwA12 PHE 14 HB3 -0.02 0.00 0.03 -0.04 3.06 3.03 1imwA12 PHE 14 HD2 -0.04 0.02 -0.11 -0.04 7.28 7.12 1imwA12 PHE 14 HE2 -0.15 -0.02 -0.07 -0.04 7.38 7.11 1imwA12 PHE 14 HZ -0.22 -0.02 -0.04 -0.04 7.32 7.00 1imwA12 GLY 15 H 0.11 0.41 0.07 -0.55 8.43 8.48 1imwA12 GLY 15 HA2 0.05 0.16 0.55 -0.51 4.01 4.26 1imwA12 GLY 15 HA3 0.05 -0.06 0.11 -0.51 4.01 3.61