============================================================================= 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 3 0.840 32.863 28.422 42.462 -99.200 -91.000 TYR 14 0.840 36.388 19.021 34.916 -99.200 -91.000 TYR 19 0.840 27.714 36.898 33.949 -99.200 -91.000 TRP 23 1.040 32.476 34.682 31.768 -99.200 -91.000 TRP6 23 1.020 33.181 35.810 33.721 -99.200 -91.000 PHE 25 1.000 30.714 25.110 34.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pm5A1 ASP 1 HA -0.16 -0.08 0.19 -0.75 4.63 3.82 2pm5A1 ASP 1 HB2 -0.05 -0.04 0.04 -0.04 2.71 2.62 2pm5A1 ASP 1 HB3 -0.33 0.03 -0.12 -0.04 2.70 2.24 2pm5A1 CYS 2 H -0.41 0.09 0.13 -0.55 8.50 7.77 2pm5A1 CYS 2 HA -0.36 0.37 1.02 -0.75 4.58 4.86 2pm5A1 CYS 2 HB2 -0.59 -0.08 -0.09 -0.04 2.97 2.17 2pm5A1 CYS 2 HB3 -1.30 0.02 -0.18 -0.04 2.97 1.47 2pm5A1 TYR 3 H -0.27 0.59 0.31 -0.55 8.29 8.37 2pm5A1 TYR 3 HA -0.07 0.08 0.82 -0.75 4.56 4.64 2pm5A1 TYR 3 HB2 -0.04 -0.03 -0.06 -0.04 3.06 2.89 2pm5A1 TYR 3 HB3 -0.02 0.08 -0.01 -0.04 2.98 2.99 2pm5A1 TYR 3 HD2 -0.05 0.01 -0.10 -0.04 7.15 6.96 2pm5A1 TYR 3 HE2 -0.04 0.02 -0.13 -0.04 6.85 6.67 2pm5A1 CYS 4 H 0.08 0.10 0.12 -0.55 8.50 8.25 2pm5A1 CYS 4 HA 0.29 0.36 0.70 -0.75 4.58 5.17 2pm5A1 CYS 4 HB2 -0.31 -0.02 0.06 -0.04 2.97 2.66 2pm5A1 CYS 4 HB3 -0.03 -0.00 -0.07 -0.04 2.97 2.82 2pm5A1 ARG 5 H 0.42 0.45 0.28 -0.55 8.46 9.06 2pm5A1 ARG 5 HA 0.44 0.14 0.81 -0.75 4.34 4.98 2pm5A1 ARG 5 HB2 0.16 -0.06 -0.20 -0.04 1.90 1.77 2pm5A1 ARG 5 HB3 0.14 0.10 -0.08 -0.04 1.80 1.93 2pm5A1 ARG 5 HG2 0.19 0.16 -0.49 -0.04 1.67 1.49 2pm5A1 ARG 5 HG3 0.15 0.08 -0.34 -0.04 1.67 1.53 2pm5A1 ARG 5 HD2 0.07 0.03 0.02 -0.04 3.22 3.30 2pm5A1 ARG 5 HD3 0.07 0.02 -0.03 -0.04 3.22 3.23 2pm5A1 ILE 6 H 0.17 0.33 0.16 -0.55 8.25 8.36 2pm5A1 ILE 6 HA -0.07 0.15 0.51 -0.75 4.18 4.02 2pm5A1 ILE 6 HB -0.49 -0.04 0.08 -0.04 1.89 1.39 2pm5A1 ILE 6 HG12 -0.46 0.19 0.17 -0.04 1.49 1.34 2pm5A1 ILE 6 HG13 -0.85 -0.14 -0.39 -0.04 1.21 -0.21 2pm5A1 ILE 6 HG23 -0.25 0.01 -0.09 -0.04 0.93 0.56 2pm5A1 ILE 6 HD13 -1.52 0.00 -0.12 -0.04 0.88 -0.80 2pm5A1 PRO 7 HA -0.07 0.10 0.37 -0.51 4.44 4.33 2pm5A1 PRO 7 HB2 -0.03 0.03 0.03 -0.04 2.28 2.28 2pm5A1 PRO 7 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 2pm5A1 PRO 7 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 2pm5A1 PRO 7 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2pm5A1 PRO 7 HD2 -0.00 0.08 0.27 -0.04 3.68 3.99 2pm5A1 PRO 7 HD3 -0.03 0.12 0.30 -0.04 3.65 4.00 2pm5A1 ALA 8 H 0.02 0.28 -0.10 -0.55 8.40 8.05 2pm5A1 ALA 8 HA 0.03 0.13 0.69 -0.75 4.34 4.44 2pm5A1 ALA 8 HB3 0.01 0.02 -0.12 -0.04 1.41 1.28 2pm5A1 CYS 9 H 0.04 0.13 0.06 -0.55 8.50 8.18 2pm5A1 CYS 9 HA 0.06 0.10 0.64 -0.75 4.58 4.62 2pm5A1 CYS 9 HB2 0.03 0.08 -0.00 -0.04 2.97 3.04 2pm5A1 CYS 9 HB3 0.05 -0.03 0.02 -0.04 2.97 2.97 2pm5A1 ILE 10 H 0.03 0.09 0.08 -0.55 8.25 7.90 2pm5A1 ILE 10 HA 0.01 0.11 0.37 -0.75 4.18 3.92 2pm5A1 ILE 10 HB -0.00 -0.04 0.12 -0.04 1.89 1.93 2pm5A1 ILE 10 HG12 0.01 -0.07 0.00 -0.04 1.49 1.39 2pm5A1 ILE 10 HG13 0.01 0.22 -0.27 -0.04 1.21 1.13 2pm5A1 ILE 10 HG23 -0.00 0.01 -0.00 -0.04 0.93 0.89 2pm5A1 ILE 10 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 2pm5A1 ALA 11 H 0.01 0.09 0.13 -0.55 8.40 8.07 2pm5A1 ALA 11 HA 0.01 0.05 0.47 -0.75 4.34 4.11 2pm5A1 ALA 11 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2pm5A1 GLY 12 H 0.02 0.16 0.15 -0.55 8.43 8.21 2pm5A1 GLY 12 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 2pm5A1 GLY 12 HA3 0.02 0.14 0.60 -0.51 4.01 4.26 2pm5A1 GLU 13 H 0.03 0.60 -0.41 -0.55 8.60 8.28 2pm5A1 GLU 13 HA 0.07 0.27 0.47 -0.75 4.29 4.34 2pm5A1 GLU 13 HB2 0.04 0.06 -0.01 -0.04 2.09 2.13 2pm5A1 GLU 13 HB3 0.07 -0.05 -0.00 -0.04 1.99 1.96 2pm5A1 GLU 13 HG2 0.06 0.05 -0.13 -0.04 2.34 2.28 2pm5A1 GLU 13 HG3 0.04 0.03 -0.20 -0.04 2.34 2.16 2pm5A1 TYR 16 HA 0.07 -0.07 0.21 -0.75 4.56 4.01 2pm5A1 TYR 16 HB2 0.15 -0.01 -0.03 -0.04 3.06 3.13 2pm5A1 TYR 16 HB3 0.11 -0.04 0.10 -0.04 2.98 3.11 2pm5A1 TYR 16 HD2 0.02 -0.04 0.12 -0.04 7.15 7.21 2pm5A1 TYR 16 HE2 0.01 0.05 0.02 -0.04 6.85 6.88 2pm5A1 GLY 17 H 0.22 0.44 0.29 -0.55 8.43 8.83 2pm5A1 GLY 17 HA2 0.11 0.01 0.40 -0.51 4.01 4.02 2pm5A1 GLY 17 HA3 0.16 0.03 0.47 -0.51 4.01 4.16 2pm5A1 THR 18 H 0.05 0.24 0.22 -0.55 8.28 8.25 2pm5A1 THR 18 HA 0.21 0.26 1.00 -0.75 4.39 5.11 2pm5A1 THR 18 HB 0.13 0.07 0.09 -0.04 4.32 4.57 2pm5A1 THR 18 HG23 0.10 0.01 -0.13 -0.04 1.22 1.15 2pm5A1 CYS 19 H 0.28 0.53 0.21 -0.55 8.50 8.97 2pm5A1 CYS 19 HA 0.02 0.16 0.78 -0.75 4.58 4.79 2pm5A1 CYS 19 HB2 0.09 -0.04 -0.10 -0.04 2.97 2.88 2pm5A1 CYS 19 HB3 -0.09 0.03 -0.03 -0.04 2.97 2.83 2pm5A1 ILE 20 H 0.08 0.24 0.11 -0.55 8.25 8.12 2pm5A1 ILE 20 HA 0.32 0.22 0.89 -0.75 4.18 4.86 2pm5A1 ILE 20 HB 0.09 -0.02 0.13 -0.04 1.89 2.05 2pm5A1 ILE 20 HG12 0.13 0.13 -0.06 -0.04 1.49 1.64 2pm5A1 ILE 20 HG13 0.10 -0.11 -0.40 -0.04 1.21 0.76 2pm5A1 ILE 20 HG23 0.11 0.00 -0.14 -0.04 0.93 0.86 2pm5A1 ILE 20 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 2pm5A1 TYR 21 H 0.47 0.43 0.10 -0.55 8.29 8.74 2pm5A1 TYR 21 HA 0.05 0.08 0.75 -0.75 4.56 4.69 2pm5A1 TYR 21 HB2 -0.22 0.08 -0.38 -0.04 3.06 2.50 2pm5A1 TYR 21 HB3 -0.47 0.03 -0.21 -0.04 2.98 2.28 2pm5A1 TYR 21 HD2 -0.70 -0.00 -0.03 -0.04 7.15 6.38 2pm5A1 TYR 21 HE2 -0.15 0.01 -0.03 -0.04 6.85 6.64 2pm5A1 GLN 22 H -0.08 0.15 0.11 -0.55 8.47 8.10 2pm5A1 GLN 22 HA -0.05 0.01 0.29 -0.75 4.36 3.86 2pm5A1 GLN 22 HB2 -0.09 0.05 0.23 -0.04 2.15 2.30 2pm5A1 GLN 22 HB3 -0.23 -0.01 0.12 -0.04 2.02 1.87 2pm5A1 GLN 22 HG2 -1.40 -0.16 -0.35 -0.04 2.40 0.45 2pm5A1 GLN 22 HG3 -0.05 0.13 -0.15 -0.04 2.39 2.27 2pm5A1 GLN 22 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 2pm5A1 GLN 22 HE22 0.19 0.04 -0.07 -0.04 7.69 7.80 2pm5A1 GLY 23 H 0.09 -0.01 -0.47 -0.55 8.43 7.49 2pm5A1 GLY 23 HA2 0.05 -0.00 0.12 -0.51 4.01 3.66 2pm5A1 GLY 23 HA3 0.02 0.10 0.17 -0.51 4.01 3.79 2pm5A1 LEU 25 HA 0.19 -0.00 0.41 -0.75 4.35 4.18 2pm5A1 LEU 25 HB2 0.00 -0.04 0.17 -0.04 1.64 1.73 2pm5A1 LEU 25 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2pm5A1 LEU 25 HG 0.05 -0.05 0.01 -0.04 1.64 1.62 2pm5A1 LEU 25 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2pm5A1 LEU 25 HD23 0.11 0.03 -0.02 -0.04 0.89 0.97 2pm5A1 TRP 26 H 0.48 0.78 0.40 -0.55 7.97 9.09 2pm5A1 TRP 26 HA 0.08 0.28 0.98 -0.75 4.62 5.21 2pm5A1 TRP 26 HB2 0.13 -0.19 0.02 -0.04 3.23 3.15 2pm5A1 TRP 26 HB3 0.13 -0.04 -0.03 -0.04 3.23 3.25 2pm5A1 TRP 26 HD1 0.13 0.04 -0.14 -0.04 7.22 7.20 2pm5A1 TRP 26 HE1 0.09 0.34 -0.08 -0.04 10.20 10.51 2pm5A1 TRP 26 HE3 0.12 -0.07 -0.66 -0.04 7.59 6.93 2pm5A1 TRP 26 HZ2 -0.04 -0.00 -0.15 -0.04 7.44 7.20 2pm5A1 TRP 26 HZ3 0.10 0.00 -0.12 -0.04 7.13 7.08 2pm5A1 TRP 26 HH2 0.10 -0.02 -0.08 -0.04 7.19 7.15 2pm5A1 ALA 27 H 0.25 0.67 0.32 -0.55 8.40 9.09 2pm5A1 ALA 27 HA 0.18 0.19 0.83 -0.75 4.34 4.79 2pm5A1 ALA 27 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 2pm5A1 PHE 28 H 0.29 0.80 0.11 -0.55 8.34 8.99 2pm5A1 PHE 28 HA 0.11 0.17 0.75 -0.75 4.62 4.89 2pm5A1 PHE 28 HB2 0.08 -0.06 -0.50 -0.04 3.15 2.63 2pm5A1 PHE 28 HB3 0.09 -0.08 -0.26 -0.04 3.06 2.77 2pm5A1 PHE 28 HD2 0.04 -0.01 -0.33 -0.04 7.28 6.94 2pm5A1 PHE 28 HE2 -0.07 -0.00 -0.20 -0.04 7.38 7.07 2pm5A1 PHE 28 HZ -0.09 -0.01 -0.14 -0.04 7.32 7.04 2pm5A1 CYS 29 H -0.25 0.55 0.18 -0.55 8.50 8.44 2pm5A1 CYS 29 HA 0.07 0.21 0.60 -0.75 4.58 4.71 2pm5A1 CYS 29 HB2 0.05 -0.01 0.09 -0.04 2.97 3.06 2pm5A1 CYS 29 HB3 0.06 -0.05 -0.05 -0.04 2.97 2.88 2pm5A1 CYS 30 H 0.21 0.26 0.22 -0.55 8.50 8.65 2pm5A1 CYS 30 HA -0.14 0.36 0.81 -0.75 4.58 4.86 2pm5A1 CYS 30 HB2 -0.43 0.01 0.06 -0.04 2.97 2.57 2pm5A1 CYS 30 HB3 -0.25 0.07 -0.02 -0.04 2.97 2.73