============================================================================= 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 3.738 2.604 -2.622 -99.200 -91.000 TRP6 8 1.020 5.606 1.450 -1.654 -99.200 -91.000 TYR 13 0.840 6.481 -4.967 0.981 -99.200 -91.000 PHE 14 1.000 0.913 -3.891 4.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA18 CYS 1 HA 0.02 0.02 0.15 -0.75 4.58 4.02 1imwA18 CYS 1 HB2 0.03 0.09 0.03 -0.04 2.97 3.07 1imwA18 CYS 1 HB3 0.02 -0.08 0.05 -0.04 2.97 2.93 1imwA18 ARG 2 H 0.02 0.16 -0.07 -0.55 8.46 8.02 1imwA18 ARG 2 HA 0.01 0.19 0.70 -0.75 4.34 4.49 1imwA18 ARG 2 HB2 0.01 0.10 -0.01 -0.04 1.90 1.95 1imwA18 ARG 2 HB3 0.00 -0.14 0.05 -0.04 1.80 1.68 1imwA18 ARG 2 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1imwA18 ARG 2 HG3 -0.01 0.05 0.00 -0.04 1.67 1.68 1imwA18 ARG 2 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 1imwA18 ARG 2 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1imwA18 ALA 3 H 0.02 0.47 -0.45 -0.55 8.40 7.89 1imwA18 ALA 3 HA 0.03 -0.05 0.20 -0.75 4.34 3.77 1imwA18 ALA 3 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1imwA18 GLY 4 H 0.05 0.10 0.12 -0.55 8.43 8.16 1imwA18 GLY 4 HA2 0.06 0.00 0.37 -0.51 4.01 3.93 1imwA18 GLY 4 HA3 0.05 0.19 0.77 -0.51 4.01 4.50 1imwA18 PRO 5 HA 0.14 0.10 0.34 -0.51 4.44 4.52 1imwA18 PRO 5 HB2 0.07 0.03 0.02 -0.04 2.28 2.37 1imwA18 PRO 5 HB3 0.07 0.04 0.10 -0.04 2.02 2.19 1imwA18 PRO 5 HG2 0.03 -0.07 0.08 -0.04 2.03 2.03 1imwA18 PRO 5 HG3 0.03 0.07 0.06 -0.04 2.03 2.16 1imwA18 PRO 5 HD2 0.04 0.35 -0.17 -0.04 3.68 3.86 1imwA18 PRO 5 HD3 0.04 0.11 0.18 -0.04 3.65 3.95 1imwA18 LEU 6 H 0.01 0.29 0.00 -0.55 8.37 8.12 1imwA18 LEU 6 HA -0.36 0.10 0.67 -0.75 4.35 4.00 1imwA18 LEU 6 HB2 -0.04 0.06 0.14 -0.04 1.64 1.76 1imwA18 LEU 6 HB3 -0.15 -0.03 0.17 -0.04 1.64 1.59 1imwA18 LEU 6 HG -0.00 -0.00 0.01 -0.04 1.64 1.60 1imwA18 LEU 6 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1imwA18 LEU 6 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 1imwA18 GLN 7 H 0.04 0.30 -0.70 -0.55 8.47 7.55 1imwA18 GLN 7 HA -0.01 0.05 0.27 -0.75 4.36 3.93 1imwA18 GLN 7 HB2 0.06 -0.04 -0.03 -0.04 2.15 2.10 1imwA18 GLN 7 HB3 0.13 0.07 0.06 -0.04 2.02 2.25 1imwA18 GLN 7 HG2 0.07 0.03 -0.19 -0.04 2.40 2.27 1imwA18 GLN 7 HG3 0.04 0.04 -0.10 -0.04 2.39 2.33 1imwA18 GLN 7 HE21 0.04 0.04 -0.05 -0.04 6.97 6.97 1imwA18 GLN 7 HE22 0.04 0.02 -0.01 -0.04 7.69 7.69 1imwA18 TRP 8 H 0.27 0.22 -0.02 -0.55 7.97 7.90 1imwA18 TRP 8 HA -0.00 0.12 0.42 -0.75 4.62 4.41 1imwA18 TRP 8 HB2 -0.00 0.05 0.02 -0.04 3.23 3.25 1imwA18 TRP 8 HB3 0.00 0.05 0.10 -0.04 3.23 3.34 1imwA18 TRP 8 HD1 0.01 0.09 0.15 -0.04 7.22 7.44 1imwA18 TRP 8 HE1 0.02 0.12 0.12 -0.04 10.20 10.41 1imwA18 TRP 8 HE3 0.02 -0.00 -0.27 -0.04 7.59 7.31 1imwA18 TRP 8 HZ2 0.01 0.02 0.01 -0.04 7.44 7.43 1imwA18 TRP 8 HZ3 0.14 0.02 -0.05 -0.04 7.13 7.19 1imwA18 TRP 8 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 1imwA18 LEU 9 H -1.31 0.05 -0.44 -0.55 8.37 6.12 1imwA18 LEU 9 HA -0.87 0.08 0.36 -0.75 4.35 3.15 1imwA18 LEU 9 HB2 -1.70 -0.03 0.10 -0.04 1.64 -0.04 1imwA18 LEU 9 HB3 -0.64 0.10 0.04 -0.04 1.64 1.10 1imwA18 LEU 9 HG -1.47 0.00 0.04 -0.04 1.64 0.17 1imwA18 LEU 9 HD13 -0.42 0.01 0.01 -0.04 0.93 0.49 1imwA18 LEU 9 HD23 -0.73 -0.01 0.02 -0.04 0.89 0.13 1imwA18 CYS 10 H -0.28 0.44 -0.26 -0.55 8.50 7.86 1imwA18 CYS 10 HA -0.09 -0.07 0.52 -0.75 4.58 4.19 1imwA18 CYS 10 HB2 0.10 -0.04 0.16 -0.04 2.97 3.15 1imwA18 CYS 10 HB3 -0.01 0.07 0.18 -0.04 2.97 3.17 1imwA18 GLU 11 H -0.05 0.52 -0.09 -0.55 8.60 8.43 1imwA18 GLU 11 HA -0.00 0.24 0.21 -0.75 4.29 3.98 1imwA18 GLU 11 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1imwA18 GLU 11 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 1imwA18 GLU 11 HG2 0.08 -0.10 -0.04 -0.04 2.34 2.24 1imwA18 GLU 11 HG3 0.08 0.12 0.05 -0.04 2.34 2.54 1imwA18 LYS 12 H -0.08 0.27 -0.57 -0.55 8.42 7.48 1imwA18 LYS 12 HA -0.10 0.06 0.56 -0.75 4.32 4.08 1imwA18 LYS 12 HB2 0.07 0.01 0.05 -0.04 1.87 1.96 1imwA18 LYS 12 HB3 -0.05 -0.04 0.16 -0.04 1.79 1.82 1imwA18 LYS 12 HG2 -0.79 -0.00 -0.18 -0.04 1.46 0.45 1imwA18 LYS 12 HG3 -0.20 -0.01 -0.00 -0.04 1.46 1.20 1imwA18 LYS 12 HD2 0.14 -0.02 -0.03 -0.04 1.69 1.74 1imwA18 LYS 12 HD3 0.28 -0.03 -0.04 -0.04 1.68 1.85 1imwA18 LYS 12 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 1imwA18 LYS 12 HE3 -0.44 0.00 -0.04 -0.04 2.99 2.47 1imwA18 TYR 13 H -0.19 0.52 0.09 -0.55 8.29 8.16 1imwA18 TYR 13 HA -0.15 0.07 0.51 -0.75 4.56 4.25 1imwA18 TYR 13 HB2 -1.16 0.09 0.19 -0.04 3.06 2.14 1imwA18 TYR 13 HB3 -0.35 -0.04 0.01 -0.04 2.98 2.55 1imwA18 TYR 13 HD2 -0.25 0.04 0.07 -0.04 7.15 6.98 1imwA18 TYR 13 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 1imwA18 PHE 14 H -0.48 0.24 0.16 -0.55 8.34 7.71 1imwA18 PHE 14 HA 0.02 0.06 0.46 -0.75 4.62 4.41 1imwA18 PHE 14 HB2 -0.03 -0.02 0.26 -0.04 3.15 3.32 1imwA18 PHE 14 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.11 1imwA18 PHE 14 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 1imwA18 PHE 14 HE2 -0.14 -0.02 -0.05 -0.04 7.38 7.13 1imwA18 PHE 14 HZ -0.20 -0.02 -0.02 -0.04 7.32 7.04 1imwA18 GLY 15 H 0.08 0.48 -0.19 -0.55 8.43 8.25 1imwA18 GLY 15 HA2 0.03 -0.00 0.12 -0.51 4.01 3.65 1imwA18 GLY 15 HA3 0.05 0.06 0.44 -0.51 4.01 4.05