============================================================================= 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 3.807 2.702 -2.275 -99.200 -91.000 TRP6 8 1.020 5.523 1.583 -1.023 -99.200 -91.000 TYR 13 0.840 6.277 -4.948 1.209 -99.200 -91.000 PHE 14 1.000 -0.199 -4.166 3.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA17 CYS 1 HA 0.01 -0.07 0.15 -0.75 4.58 3.93 1imwA17 CYS 1 HB2 0.01 0.02 -0.06 -0.04 2.97 2.90 1imwA17 CYS 1 HB3 -0.02 -0.04 -0.07 -0.04 2.97 2.81 1imwA17 ARG 2 H 0.01 0.06 0.06 -0.55 8.46 8.04 1imwA17 ARG 2 HA 0.01 0.03 0.46 -0.75 4.34 4.09 1imwA17 ARG 2 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1imwA17 ARG 2 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 1imwA17 ARG 2 HG2 0.01 0.02 0.03 -0.04 1.67 1.68 1imwA17 ARG 2 HG3 0.01 -0.02 0.05 -0.04 1.67 1.68 1imwA17 ARG 2 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1imwA17 ARG 2 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1imwA17 ALA 3 H 0.01 0.07 0.19 -0.55 8.40 8.12 1imwA17 ALA 3 HA 0.01 0.05 0.34 -0.75 4.34 3.99 1imwA17 ALA 3 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 1imwA17 GLY 4 H 0.03 0.24 0.25 -0.55 8.43 8.41 1imwA17 GLY 4 HA2 0.03 0.10 0.39 -0.51 4.01 4.02 1imwA17 GLY 4 HA3 0.02 0.13 0.34 -0.51 4.01 3.99 1imwA17 PRO 5 HA 0.13 0.12 0.47 -0.51 4.44 4.65 1imwA17 PRO 5 HB2 0.12 0.06 0.04 -0.04 2.28 2.45 1imwA17 PRO 5 HB3 0.08 0.06 0.14 -0.04 2.02 2.25 1imwA17 PRO 5 HG2 0.05 0.02 0.08 -0.04 2.03 2.13 1imwA17 PRO 5 HG3 0.05 0.09 0.09 -0.04 2.03 2.21 1imwA17 PRO 5 HD2 0.03 0.16 0.22 -0.04 3.68 4.05 1imwA17 PRO 5 HD3 0.04 0.17 0.20 -0.04 3.65 4.02 1imwA17 LEU 6 H 0.00 0.17 -0.28 -0.55 8.37 7.72 1imwA17 LEU 6 HA -0.40 0.14 0.70 -0.75 4.35 4.03 1imwA17 LEU 6 HB2 -0.11 0.08 0.03 -0.04 1.64 1.59 1imwA17 LEU 6 HB3 -0.31 -0.02 0.14 -0.04 1.64 1.41 1imwA17 LEU 6 HG -0.00 -0.03 -0.07 -0.04 1.64 1.50 1imwA17 LEU 6 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1imwA17 LEU 6 HD23 0.02 0.03 -0.13 -0.04 0.89 0.78 1imwA17 GLN 7 H 0.02 0.41 -0.44 -0.55 8.47 7.92 1imwA17 GLN 7 HA -0.08 0.18 0.37 -0.75 4.36 4.08 1imwA17 GLN 7 HB2 0.03 -0.16 0.19 -0.04 2.15 2.17 1imwA17 GLN 7 HB3 0.10 -0.00 0.15 -0.04 2.02 2.23 1imwA17 GLN 7 HG2 0.04 -0.00 -0.01 -0.04 2.40 2.39 1imwA17 GLN 7 HG3 0.04 -0.01 -0.27 -0.04 2.39 2.11 1imwA17 GLN 7 HE21 0.02 -0.12 -0.02 -0.04 6.97 6.81 1imwA17 GLN 7 HE22 0.01 0.59 -0.06 -0.04 7.69 8.19 1imwA17 TRP 8 H 0.24 0.17 -0.08 -0.55 7.97 7.76 1imwA17 TRP 8 HA -0.04 0.10 0.36 -0.75 4.62 4.29 1imwA17 TRP 8 HB2 -0.02 0.05 0.02 -0.04 3.23 3.24 1imwA17 TRP 8 HB3 -0.02 0.04 0.10 -0.04 3.23 3.31 1imwA17 TRP 8 HD1 -0.01 0.03 0.09 -0.04 7.22 7.28 1imwA17 TRP 8 HE1 -0.00 0.21 0.17 -0.04 10.20 10.54 1imwA17 TRP 8 HE3 0.03 0.01 -0.24 -0.04 7.59 7.34 1imwA17 TRP 8 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 1imwA17 TRP 8 HZ3 0.17 0.03 -0.04 -0.04 7.13 7.24 1imwA17 TRP 8 HH2 0.03 0.02 -0.01 -0.04 7.19 7.18 1imwA17 LEU 9 H -1.68 0.04 -0.45 -0.55 8.37 5.74 1imwA17 LEU 9 HA -0.82 0.06 0.31 -0.75 4.35 3.13 1imwA17 LEU 9 HB2 -2.27 -0.05 0.09 -0.04 1.64 -0.63 1imwA17 LEU 9 HB3 -0.89 0.10 0.07 -0.04 1.64 0.88 1imwA17 LEU 9 HG -1.17 -0.00 0.03 -0.04 1.64 0.46 1imwA17 LEU 9 HD13 -0.40 0.01 0.00 -0.04 0.93 0.50 1imwA17 LEU 9 HD23 -0.56 -0.00 -0.04 -0.04 0.89 0.25 1imwA17 CYS 10 H -0.55 0.57 -0.11 -0.55 8.50 7.86 1imwA17 CYS 10 HA -1.00 -0.03 0.37 -0.75 4.58 3.17 1imwA17 CYS 10 HB2 -0.18 0.04 0.12 -0.04 2.97 2.91 1imwA17 CYS 10 HB3 -0.15 0.11 0.15 -0.04 2.97 3.04 1imwA17 GLU 11 H -0.17 0.61 -0.08 -0.55 8.60 8.41 1imwA17 GLU 11 HA -0.05 0.02 0.37 -0.75 4.29 3.87 1imwA17 GLU 11 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 1imwA17 GLU 11 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 1imwA17 GLU 11 HG2 -0.04 0.06 0.04 -0.04 2.34 2.36 1imwA17 GLU 11 HG3 -0.00 -0.07 -0.04 -0.04 2.34 2.18 1imwA17 LYS 12 H -0.12 0.53 -0.15 -0.55 8.42 8.13 1imwA17 LYS 12 HA -0.11 0.00 0.34 -0.75 4.32 3.80 1imwA17 LYS 12 HB2 0.02 -0.00 0.12 -0.04 1.87 1.96 1imwA17 LYS 12 HB3 -0.08 -0.02 0.18 -0.04 1.79 1.83 1imwA17 LYS 12 HG2 -0.79 0.02 -0.22 -0.04 1.46 0.43 1imwA17 LYS 12 HG3 -0.21 -0.02 0.00 -0.04 1.46 1.19 1imwA17 LYS 12 HD2 0.11 -0.03 -0.03 -0.04 1.69 1.70 1imwA17 LYS 12 HD3 0.17 -0.03 -0.04 -0.04 1.68 1.73 1imwA17 LYS 12 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.95 1imwA17 LYS 12 HE3 -0.52 0.02 -0.05 -0.04 2.99 2.40 1imwA17 TYR 13 H -0.15 0.53 0.05 -0.55 8.29 8.17 1imwA17 TYR 13 HA -0.01 0.09 0.48 -0.75 4.56 4.36 1imwA17 TYR 13 HB2 -0.45 0.07 0.13 -0.04 3.06 2.76 1imwA17 TYR 13 HB3 0.12 -0.02 -0.01 -0.04 2.98 3.02 1imwA17 TYR 13 HD2 -0.12 0.05 0.06 -0.04 7.15 7.10 1imwA17 TYR 13 HE2 0.11 -0.03 -0.02 -0.04 6.85 6.87 1imwA17 PHE 14 H -0.25 0.29 0.08 -0.55 8.34 7.92 1imwA17 PHE 14 HA 0.02 0.07 0.48 -0.75 4.62 4.44 1imwA17 PHE 14 HB2 -0.02 0.10 0.12 -0.04 3.15 3.31 1imwA17 PHE 14 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.02 1imwA17 PHE 14 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.11 1imwA17 PHE 14 HE2 -0.11 -0.02 -0.05 -0.04 7.38 7.16 1imwA17 PHE 14 HZ -0.15 -0.04 -0.06 -0.04 7.32 7.03 1imwA17 GLY 15 H 0.02 0.49 0.00 -0.55 8.43 8.41 1imwA17 GLY 15 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 1imwA17 GLY 15 HA3 0.01 0.05 0.20 -0.51 4.01 3.76