============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 2 0.840 11.419 38.532 32.285 -99.200 -91.000 TYR 15 0.840 20.311 39.847 41.342 -99.200 -91.000 TYR 19 0.840 13.075 26.282 30.779 -99.200 -91.000 TRP 24 1.040 18.299 28.710 29.947 -99.200 -91.000 TRP6 24 1.020 17.121 29.536 28.074 -99.200 -91.000 PHE 26 1.000 16.619 34.430 38.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmkB1 CYS 1 HA -0.20 -0.04 0.32 -0.75 4.58 3.91 1zmkB1 CYS 1 HB2 -0.08 -0.05 -0.10 -0.04 2.97 2.70 1zmkB1 CYS 1 HB3 -0.75 0.07 -0.06 -0.04 2.97 2.19 1zmkB1 TYR 2 H -0.16 0.63 0.32 -0.55 8.29 8.53 1zmkB1 TYR 2 HA -0.06 0.14 0.90 -0.75 4.56 4.79 1zmkB1 TYR 2 HB2 -0.06 -0.07 -0.07 -0.04 3.06 2.82 1zmkB1 TYR 2 HB3 -0.05 0.05 -0.10 -0.04 2.98 2.85 1zmkB1 TYR 2 HD2 -0.07 -0.02 -0.07 -0.04 7.15 6.96 1zmkB1 TYR 2 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.69 1zmkB1 CYS 3 H -0.05 0.17 0.14 -0.55 8.50 8.21 1zmkB1 CYS 3 HA 0.19 0.32 0.86 -0.75 4.58 5.20 1zmkB1 CYS 3 HB2 -0.58 -0.02 0.08 -0.04 2.97 2.41 1zmkB1 CYS 3 HB3 -0.21 -0.01 -0.09 -0.04 2.97 2.62 1zmkB1 ARG 4 H 0.31 0.66 0.25 -0.55 8.46 9.13 1zmkB1 ARG 4 HA 0.41 0.16 0.94 -0.75 4.34 5.10 1zmkB1 ARG 4 HB2 0.13 -0.04 -0.21 -0.04 1.90 1.75 1zmkB1 ARG 4 HB3 0.12 0.05 -0.07 -0.04 1.80 1.86 1zmkB1 ARG 4 HG2 0.10 0.09 -0.35 -0.04 1.67 1.47 1zmkB1 ARG 4 HG3 0.12 0.02 -0.47 -0.04 1.67 1.30 1zmkB1 ARG 4 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.14 1zmkB1 ARG 4 HD3 0.01 0.05 -0.08 -0.04 3.22 3.15 1zmkB1 ILE 5 H 0.24 0.31 0.18 -0.55 8.25 8.43 1zmkB1 ILE 5 HA 0.02 0.10 0.75 -0.75 4.18 4.30 1zmkB1 ILE 5 HB -0.18 -0.01 0.12 -0.04 1.89 1.78 1zmkB1 ILE 5 HG12 -0.30 0.09 0.12 -0.04 1.49 1.37 1zmkB1 ILE 5 HG13 -0.26 -0.11 -0.43 -0.04 1.21 0.38 1zmkB1 ILE 5 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 1zmkB1 ILE 5 HD13 -1.29 0.01 -0.07 -0.04 0.88 -0.51 1zmkB1 PRO 6 HA -0.01 0.06 0.38 -0.51 4.44 4.36 1zmkB1 PRO 6 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 1zmkB1 PRO 6 HB3 -0.03 0.02 0.06 -0.04 2.02 2.04 1zmkB1 PRO 6 HG2 -0.00 0.03 -0.09 -0.04 2.03 1.93 1zmkB1 PRO 6 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1zmkB1 PRO 6 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1zmkB1 PRO 6 HD3 -0.00 0.13 0.35 -0.04 3.65 4.10 1zmkB1 ALA 7 H 0.04 0.31 -0.09 -0.55 8.40 8.11 1zmkB1 ALA 7 HA 0.03 0.07 0.58 -0.75 4.34 4.27 1zmkB1 ALA 7 HB3 0.01 0.02 -0.07 -0.04 1.41 1.32 1zmkB1 CYS 8 H 0.01 0.09 0.04 -0.55 8.50 8.09 1zmkB1 CYS 8 HA 0.02 0.08 0.54 -0.75 4.58 4.46 1zmkB1 CYS 8 HB2 -0.01 0.05 -0.11 -0.04 2.97 2.85 1zmkB1 CYS 8 HB3 -0.01 0.00 -0.07 -0.04 2.97 2.85 1zmkB1 ILE 9 H -0.02 0.09 0.03 -0.55 8.25 7.80 1zmkB1 ILE 9 HA -0.02 0.21 0.80 -0.75 4.18 4.42 1zmkB1 ILE 9 HB -0.04 -0.07 0.14 -0.04 1.89 1.88 1zmkB1 ILE 9 HG12 -0.08 -0.04 -0.01 -0.04 1.49 1.31 1zmkB1 ILE 9 HG13 -0.04 0.08 -0.27 -0.04 1.21 0.93 1zmkB1 ILE 9 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.80 1zmkB1 ILE 9 HD13 -0.08 0.00 -0.04 -0.04 0.88 0.72 1zmkB1 ALA 10 H -0.02 0.10 0.11 -0.55 8.40 8.04 1zmkB1 ALA 10 HA -0.01 0.04 0.31 -0.75 4.34 3.93 1zmkB1 ALA 10 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1zmkB1 GLY 11 H -0.01 0.13 0.15 -0.55 8.43 8.15 1zmkB1 GLY 11 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 1zmkB1 GLY 11 HA3 -0.00 0.13 0.69 -0.51 4.01 4.32 1zmkB1 GLU 12 H -0.01 0.42 -0.24 -0.55 8.60 8.22 1zmkB1 GLU 12 HA 0.01 0.26 0.68 -0.75 4.29 4.49 1zmkB1 GLU 12 HB2 -0.01 0.05 -0.01 -0.04 2.09 2.08 1zmkB1 GLU 12 HB3 -0.00 -0.06 -0.05 -0.04 1.99 1.83 1zmkB1 GLU 12 HG2 0.03 -0.05 -0.14 -0.04 2.34 2.13 1zmkB1 GLU 12 HG3 -0.00 0.08 -0.24 -0.04 2.34 2.14 1zmkB1 ARG 13 H 0.01 0.66 0.23 -0.55 8.46 8.81 1zmkB1 ARG 13 HA -0.12 0.10 0.81 -0.75 4.34 4.38 1zmkB1 ARG 13 HB2 -0.08 0.02 -0.01 -0.04 1.90 1.79 1zmkB1 ARG 13 HB3 -0.11 0.02 0.09 -0.04 1.80 1.76 1zmkB1 ARG 13 HG2 -0.48 -0.03 -0.04 -0.04 1.67 1.07 1zmkB1 ARG 13 HG3 -0.68 0.19 -0.14 -0.04 1.67 0.99 1zmkB1 ARG 13 HD2 -0.15 -0.05 0.11 -0.04 3.22 3.09 1zmkB1 ARG 13 HD3 -0.10 -0.01 0.02 -0.04 3.22 3.09 1zmkB1 ARG 14 H -0.17 0.13 0.13 -0.55 8.46 8.00 1zmkB1 ARG 14 HA -0.05 0.27 0.83 -0.75 4.34 4.64 1zmkB1 ARG 14 HB2 -0.03 -0.06 0.07 -0.04 1.90 1.83 1zmkB1 ARG 14 HB3 -0.07 -0.01 0.15 -0.04 1.80 1.83 1zmkB1 ARG 14 HG2 0.04 -0.01 -0.11 -0.04 1.67 1.55 1zmkB1 ARG 14 HG3 0.07 0.04 0.04 -0.04 1.67 1.78 1zmkB1 ARG 14 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1zmkB1 ARG 14 HD3 0.02 0.00 0.02 -0.04 3.22 3.21 1zmkB1 TYR 15 H 0.18 0.76 0.27 -0.55 8.29 8.94 1zmkB1 TYR 15 HA 0.09 0.16 0.61 -0.75 4.56 4.66 1zmkB1 TYR 15 HB2 0.29 0.02 0.03 -0.04 3.06 3.36 1zmkB1 TYR 15 HB3 0.17 -0.00 0.08 -0.04 2.98 3.18 1zmkB1 TYR 15 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.06 1zmkB1 TYR 15 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 1zmkB1 THR 17 HA 0.18 0.01 0.43 -0.75 4.39 4.26 1zmkB1 THR 17 HB 0.08 -0.04 0.05 -0.04 4.32 4.37 1zmkB1 THR 17 HG23 0.12 0.00 -0.12 -0.04 1.22 1.18 1zmkB1 CYS 18 H 0.26 0.44 0.12 -0.55 8.50 8.77 1zmkB1 CYS 18 HA 0.04 0.18 0.90 -0.75 4.58 4.95 1zmkB1 CYS 18 HB2 0.20 -0.08 -0.10 -0.04 2.97 2.95 1zmkB1 CYS 18 HB3 -0.02 0.02 -0.11 -0.04 2.97 2.83 1zmkB1 ILE 19 H 0.08 0.24 0.10 -0.55 8.25 8.12 1zmkB1 ILE 19 HA 0.22 0.26 0.86 -0.75 4.18 4.77 1zmkB1 ILE 19 HB 0.07 -0.01 0.19 -0.04 1.89 2.10 1zmkB1 ILE 19 HG12 0.09 0.04 -0.08 -0.04 1.49 1.50 1zmkB1 ILE 19 HG13 0.08 0.03 -0.18 -0.04 1.21 1.09 1zmkB1 ILE 19 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 1zmkB1 ILE 19 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 1zmkB1 TYR 20 H 0.42 0.72 0.10 -0.55 8.29 8.98 1zmkB1 TYR 20 HA 0.02 0.09 0.82 -0.75 4.56 4.74 1zmkB1 TYR 20 HB2 -0.20 0.05 -0.23 -0.04 3.06 2.63 1zmkB1 TYR 20 HB3 -0.44 0.02 -0.10 -0.04 2.98 2.42 1zmkB1 TYR 20 HD2 -0.29 0.01 -0.05 -0.04 7.15 6.78 1zmkB1 TYR 20 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.68 1zmkB1 GLN 21 H -0.24 0.19 0.11 -0.55 8.47 7.98 1zmkB1 GLN 21 HA -0.18 0.04 0.28 -0.75 4.36 3.74 1zmkB1 GLN 21 HB2 -0.48 0.11 -0.19 -0.04 2.15 1.55 1zmkB1 GLN 21 HB3 -0.18 0.03 0.19 -0.04 2.02 2.02 1zmkB1 GLN 21 HG2 -1.28 -0.05 -0.01 -0.04 2.40 1.02 1zmkB1 GLN 21 HG3 -0.61 0.04 -0.02 -0.04 2.39 1.75 1zmkB1 GLN 21 HE21 -0.09 0.01 0.02 -0.04 6.97 6.87 1zmkB1 GLN 21 HE22 -0.19 -0.00 0.03 -0.04 7.69 7.49 1zmkB1 GLY 22 H 0.02 0.04 -0.26 -0.55 8.43 7.69 1zmkB1 GLY 22 HA2 0.03 -0.02 0.24 -0.51 4.01 3.75 1zmkB1 GLY 22 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 1zmkB1 ARG 23 H 0.21 0.41 -0.41 -0.55 8.46 8.12 1zmkB1 ARG 23 HA -0.02 0.15 0.85 -0.75 4.34 4.57 1zmkB1 ARG 23 HB2 0.12 0.08 -0.05 -0.04 1.90 2.01 1zmkB1 ARG 23 HB3 -0.45 0.04 -0.01 -0.04 1.80 1.34 1zmkB1 ARG 23 HG2 -0.19 -0.03 -0.04 -0.04 1.67 1.37 1zmkB1 ARG 23 HG3 -0.10 0.00 -0.01 -0.04 1.67 1.52 1zmkB1 ARG 23 HD2 0.02 -0.02 -0.56 -0.04 3.22 2.62 1zmkB1 ARG 23 HD3 0.10 0.11 -0.13 -0.04 3.22 3.26 1zmkB1 LEU 24 H -0.12 0.16 0.16 -0.55 8.37 8.03 1zmkB1 LEU 24 HA 0.23 0.36 0.97 -0.75 4.35 5.16 1zmkB1 LEU 24 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 1zmkB1 LEU 24 HB3 0.05 0.04 -0.02 -0.04 1.64 1.68 1zmkB1 LEU 24 HG 0.05 -0.08 -0.19 -0.04 1.64 1.38 1zmkB1 LEU 24 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1zmkB1 LEU 24 HD23 0.09 0.03 -0.06 -0.04 0.89 0.91 1zmkB1 TRP 25 H 0.40 0.54 0.31 -0.55 7.97 8.67 1zmkB1 TRP 25 HA 0.07 0.19 0.83 -0.75 4.62 4.95 1zmkB1 TRP 25 HB2 0.11 -0.10 -0.13 -0.04 3.23 3.06 1zmkB1 TRP 25 HB3 0.09 0.02 -0.15 -0.04 3.23 3.15 1zmkB1 TRP 25 HD1 0.13 0.19 -0.28 -0.04 7.22 7.21 1zmkB1 TRP 25 HE1 0.20 0.33 -0.08 -0.04 10.20 10.60 1zmkB1 TRP 25 HE3 0.07 -0.10 -0.55 -0.04 7.59 6.97 1zmkB1 TRP 25 HZ2 0.21 0.03 -0.10 -0.04 7.44 7.54 1zmkB1 TRP 25 HZ3 0.07 -0.01 -0.05 -0.04 7.13 7.10 1zmkB1 TRP 25 HH2 0.13 -0.01 -0.06 -0.04 7.19 7.21 1zmkB1 ALA 26 H 0.23 0.56 0.25 -0.55 8.40 8.88 1zmkB1 ALA 26 HA 0.17 0.10 0.77 -0.75 4.34 4.64 1zmkB1 ALA 26 HB3 0.11 0.01 -0.04 -0.04 1.41 1.45 1zmkB1 PHE 27 H 0.28 0.24 -0.02 -0.55 8.34 8.29 1zmkB1 PHE 27 HA 0.09 0.17 0.75 -0.75 4.62 4.87 1zmkB1 PHE 27 HB2 0.07 -0.01 -0.27 -0.04 3.15 2.90 1zmkB1 PHE 27 HB3 0.10 0.16 -0.23 -0.04 3.06 3.05 1zmkB1 PHE 27 HD2 0.06 0.05 -0.14 -0.04 7.28 7.21 1zmkB1 PHE 27 HE2 -0.06 -0.01 -0.16 -0.04 7.38 7.11 1zmkB1 PHE 27 HZ -0.07 0.01 -0.10 -0.04 7.32 7.11 1zmkB1 CYS 28 H -0.27 0.77 0.29 -0.55 8.50 8.75 1zmkB1 CYS 28 HA -0.08 0.21 0.76 -0.75 4.58 4.71 1zmkB1 CYS 28 HB2 0.01 0.09 0.08 -0.04 2.97 3.11 1zmkB1 CYS 28 HB3 -0.01 -0.07 -0.11 -0.04 2.97 2.74 1zmkB1 CYS 29 H 0.02 0.69 0.24 -0.55 8.50 8.90 1zmkB1 CYS 29 HA -0.07 0.27 0.83 -0.75 4.58 4.85 1zmkB1 CYS 29 HB2 0.14 0.01 0.07 -0.04 2.97 3.15 1zmkB1 CYS 29 HB3 -0.05 0.05 0.08 -0.04 2.97 3.01