============================================================================= 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 38.979 23.938 52.045 -99.200 -91.000 TYR 14 0.840 46.357 16.825 45.885 -99.200 -91.000 TYR 19 0.840 47.737 35.086 54.632 -99.200 -91.000 TRP 23 1.040 49.808 29.600 55.708 -99.200 -91.000 TRP6 23 1.020 48.025 29.878 57.238 -99.200 -91.000 PHE 25 1.000 46.461 24.332 46.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pm5B1 ASP 1 HA -0.14 -0.06 0.14 -0.75 4.63 3.81 2pm5B1 ASP 1 HB2 -0.15 -0.03 0.08 -0.04 2.71 2.57 2pm5B1 ASP 1 HB3 -0.35 0.07 0.06 -0.04 2.70 2.44 2pm5B1 CYS 2 H -0.33 0.09 0.12 -0.55 8.50 7.84 2pm5B1 CYS 2 HA -0.36 0.33 0.97 -0.75 4.58 4.76 2pm5B1 CYS 2 HB2 -0.44 -0.07 -0.12 -0.04 2.97 2.29 2pm5B1 CYS 2 HB3 -1.00 0.03 -0.15 -0.04 2.97 1.81 2pm5B1 TYR 3 H -0.18 0.55 0.33 -0.55 8.29 8.44 2pm5B1 TYR 3 HA -0.05 0.11 0.79 -0.75 4.56 4.66 2pm5B1 TYR 3 HB2 -0.04 -0.03 0.01 -0.04 3.06 2.96 2pm5B1 TYR 3 HB3 -0.02 0.04 -0.09 -0.04 2.98 2.87 2pm5B1 TYR 3 HD2 -0.05 0.03 -0.07 -0.04 7.15 7.01 2pm5B1 TYR 3 HE2 -0.03 0.02 -0.09 -0.04 6.85 6.71 2pm5B1 CYS 4 H 0.04 0.15 0.11 -0.55 8.50 8.25 2pm5B1 CYS 4 HA 0.23 0.35 0.81 -0.75 4.58 5.22 2pm5B1 CYS 4 HB2 -0.32 -0.01 0.09 -0.04 2.97 2.68 2pm5B1 CYS 4 HB3 -0.03 0.00 -0.12 -0.04 2.97 2.77 2pm5B1 ARG 5 H 0.31 0.59 0.17 -0.55 8.46 8.98 2pm5B1 ARG 5 HA 0.44 0.18 0.90 -0.75 4.34 5.10 2pm5B1 ARG 5 HB2 0.14 -0.02 -0.19 -0.04 1.90 1.78 2pm5B1 ARG 5 HB3 0.12 0.07 -0.10 -0.04 1.80 1.85 2pm5B1 ARG 5 HG2 0.12 0.05 -0.26 -0.04 1.67 1.54 2pm5B1 ARG 5 HG3 0.15 -0.02 -0.44 -0.04 1.67 1.31 2pm5B1 ARG 5 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 2pm5B1 ARG 5 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 2pm5B1 ILE 6 H 0.17 0.28 0.16 -0.55 8.25 8.31 2pm5B1 ILE 6 HA -0.05 0.14 0.53 -0.75 4.18 4.04 2pm5B1 ILE 6 HB -0.34 -0.03 0.10 -0.04 1.89 1.57 2pm5B1 ILE 6 HG12 -0.48 0.25 0.12 -0.04 1.49 1.33 2pm5B1 ILE 6 HG13 -0.61 -0.15 -0.38 -0.04 1.21 0.02 2pm5B1 ILE 6 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 2pm5B1 ILE 6 HD13 -1.67 -0.00 -0.12 -0.04 0.88 -0.95 2pm5B1 PRO 7 HA -0.06 0.11 0.36 -0.51 4.44 4.34 2pm5B1 PRO 7 HB2 -0.03 0.03 0.04 -0.04 2.28 2.28 2pm5B1 PRO 7 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2pm5B1 PRO 7 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 2pm5B1 PRO 7 HG3 -0.02 0.02 0.08 -0.04 2.03 2.06 2pm5B1 PRO 7 HD2 -0.00 0.07 0.14 -0.04 3.68 3.84 2pm5B1 PRO 7 HD3 -0.02 0.15 0.51 -0.04 3.65 4.26 2pm5B1 ALA 8 H 0.02 0.24 -0.16 -0.55 8.40 7.96 2pm5B1 ALA 8 HA 0.02 0.13 0.81 -0.75 4.34 4.54 2pm5B1 ALA 8 HB3 0.00 0.03 -0.16 -0.04 1.41 1.24 2pm5B1 CYS 9 H 0.03 0.12 0.09 -0.55 8.50 8.19 2pm5B1 CYS 9 HA 0.03 0.04 0.53 -0.75 4.58 4.43 2pm5B1 CYS 9 HB2 0.01 0.04 0.04 -0.04 2.97 3.02 2pm5B1 CYS 9 HB3 0.02 -0.01 0.02 -0.04 2.97 2.96 2pm5B1 ILE 10 H -0.02 0.07 0.08 -0.55 8.25 7.83 2pm5B1 ILE 10 HA -0.01 0.18 0.65 -0.75 4.18 4.25 2pm5B1 ILE 10 HB -0.03 -0.09 0.13 -0.04 1.89 1.86 2pm5B1 ILE 10 HG12 -0.12 0.00 -0.01 -0.04 1.49 1.32 2pm5B1 ILE 10 HG13 -0.06 0.05 -0.17 -0.04 1.21 0.99 2pm5B1 ILE 10 HG23 -0.03 0.02 -0.07 -0.04 0.93 0.81 2pm5B1 ILE 10 HD13 -0.09 -0.00 -0.02 -0.04 0.88 0.73 2pm5B1 ALA 11 H -0.02 0.09 0.10 -0.55 8.40 8.02 2pm5B1 ALA 11 HA -0.01 0.02 0.27 -0.75 4.34 3.86 2pm5B1 ALA 11 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2pm5B1 GLY 12 H 0.00 0.14 0.16 -0.55 8.43 8.18 2pm5B1 GLY 12 HA2 0.01 -0.02 0.33 -0.51 4.01 3.81 2pm5B1 GLY 12 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 2pm5B1 GLU 13 H 0.01 0.42 -0.29 -0.55 8.60 8.20 2pm5B1 GLU 13 HA 0.06 0.26 0.71 -0.75 4.29 4.56 2pm5B1 GLU 13 HB2 0.02 0.02 0.01 -0.04 2.09 2.10 2pm5B1 GLU 13 HB3 0.06 -0.03 0.02 -0.04 1.99 2.00 2pm5B1 GLU 13 HG2 0.06 0.01 -0.15 -0.04 2.34 2.23 2pm5B1 GLU 13 HG3 0.00 0.12 -0.30 -0.04 2.34 2.12 2pm5B1 TYR 16 HA 0.09 -0.07 0.21 -0.75 4.56 4.04 2pm5B1 TYR 16 HB2 0.25 -0.02 -0.04 -0.04 3.06 3.21 2pm5B1 TYR 16 HB3 0.14 -0.04 0.11 -0.04 2.98 3.15 2pm5B1 TYR 16 HD2 0.01 -0.04 0.10 -0.04 7.15 7.19 2pm5B1 TYR 16 HE2 0.01 0.10 0.06 -0.04 6.85 6.97 2pm5B1 GLY 17 H 0.26 0.48 0.26 -0.55 8.43 8.88 2pm5B1 GLY 17 HA2 0.12 0.01 0.34 -0.51 4.01 3.96 2pm5B1 GLY 17 HA3 0.15 0.02 0.62 -0.51 4.01 4.29 2pm5B1 THR 18 H 0.05 0.28 0.24 -0.55 8.28 8.31 2pm5B1 THR 18 HA 0.19 0.32 1.11 -0.75 4.39 5.26 2pm5B1 THR 18 HB 0.07 -0.06 -0.08 -0.04 4.32 4.21 2pm5B1 THR 18 HG23 0.12 0.03 -0.08 -0.04 1.22 1.24 2pm5B1 CYS 19 H 0.26 0.63 0.30 -0.55 8.50 9.14 2pm5B1 CYS 19 HA 0.05 0.16 0.90 -0.75 4.58 4.94 2pm5B1 CYS 19 HB2 0.08 -0.03 -0.13 -0.04 2.97 2.85 2pm5B1 CYS 19 HB3 -0.04 0.04 -0.07 -0.04 2.97 2.87 2pm5B1 ILE 20 H 0.10 0.22 0.12 -0.55 8.25 8.14 2pm5B1 ILE 20 HA 0.27 0.20 0.83 -0.75 4.18 4.72 2pm5B1 ILE 20 HB 0.09 -0.02 0.14 -0.04 1.89 2.06 2pm5B1 ILE 20 HG12 0.06 0.00 -0.03 -0.04 1.49 1.49 2pm5B1 ILE 20 HG13 0.10 0.09 -0.07 -0.04 1.21 1.29 2pm5B1 ILE 20 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 2pm5B1 ILE 20 HD13 0.06 -0.04 -0.14 -0.04 0.88 0.72 2pm5B1 TYR 21 H 0.51 0.42 0.01 -0.55 8.29 8.68 2pm5B1 TYR 21 HA 0.05 0.07 0.68 -0.75 4.56 4.61 2pm5B1 TYR 21 HB2 -0.25 0.05 -0.21 -0.04 3.06 2.61 2pm5B1 TYR 21 HB3 -0.47 0.04 -0.10 -0.04 2.98 2.41 2pm5B1 TYR 21 HD2 -0.14 0.03 -0.04 -0.04 7.15 6.95 2pm5B1 TYR 21 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.76 2pm5B1 GLN 22 H -0.29 0.13 0.06 -0.55 8.47 7.82 2pm5B1 GLN 22 HA -0.10 -0.03 0.34 -0.75 4.36 3.81 2pm5B1 GLN 22 HB2 -0.12 0.04 0.12 -0.04 2.15 2.14 2pm5B1 GLN 22 HB3 -0.33 -0.01 0.10 -0.04 2.02 1.74 2pm5B1 GLN 22 HG2 -0.83 -0.10 -0.47 -0.04 2.40 0.96 2pm5B1 GLN 22 HG3 -0.03 0.08 0.02 -0.04 2.39 2.42 2pm5B1 GLN 22 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.96 2pm5B1 GLN 22 HE22 0.11 0.04 -0.02 -0.04 7.69 7.77 2pm5B1 GLY 23 H 0.02 0.04 -0.15 -0.55 8.43 7.79 2pm5B1 GLY 23 HA2 0.03 0.00 0.16 -0.51 4.01 3.69 2pm5B1 GLY 23 HA3 0.01 0.06 0.19 -0.51 4.01 3.76 2pm5B1 LEU 25 HA 0.17 -0.02 0.36 -0.75 4.35 4.10 2pm5B1 LEU 25 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.71 2pm5B1 LEU 25 HB3 0.02 0.02 -0.12 -0.04 1.64 1.52 2pm5B1 LEU 25 HG 0.04 -0.04 -0.02 -0.04 1.64 1.58 2pm5B1 LEU 25 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2pm5B1 LEU 25 HD23 0.09 0.01 -0.05 -0.04 0.89 0.89 2pm5B1 TRP 26 H 0.47 0.53 0.33 -0.55 7.97 8.75 2pm5B1 TRP 26 HA 0.07 0.25 0.77 -0.75 4.62 4.95 2pm5B1 TRP 26 HB2 0.10 -0.14 -0.03 -0.04 3.23 3.12 2pm5B1 TRP 26 HB3 0.09 -0.05 -0.21 -0.04 3.23 3.02 2pm5B1 TRP 26 HD1 0.12 0.14 -0.06 -0.04 7.22 7.38 2pm5B1 TRP 26 HE1 0.19 0.33 0.01 -0.04 10.20 10.69 2pm5B1 TRP 26 HE3 0.07 -0.08 -0.62 -0.04 7.59 6.92 2pm5B1 TRP 26 HZ2 0.27 0.01 -0.10 -0.04 7.44 7.59 2pm5B1 TRP 26 HZ3 0.06 -0.02 -0.02 -0.04 7.13 7.11 2pm5B1 TRP 26 HH2 0.13 -0.03 -0.05 -0.04 7.19 7.21 2pm5B1 ALA 27 H 0.24 0.78 0.29 -0.55 8.40 9.16 2pm5B1 ALA 27 HA 0.18 0.21 0.89 -0.75 4.34 4.86 2pm5B1 ALA 27 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 2pm5B1 PHE 28 H 0.31 0.66 0.09 -0.55 8.34 8.85 2pm5B1 PHE 28 HA 0.11 0.15 0.70 -0.75 4.62 4.82 2pm5B1 PHE 28 HB2 0.08 -0.05 -0.33 -0.04 3.15 2.81 2pm5B1 PHE 28 HB3 0.10 -0.10 -0.25 -0.04 3.06 2.77 2pm5B1 PHE 28 HD2 0.07 -0.01 -0.31 -0.04 7.28 7.00 2pm5B1 PHE 28 HE2 -0.03 -0.00 -0.20 -0.04 7.38 7.11 2pm5B1 PHE 28 HZ -0.05 -0.02 -0.13 -0.04 7.32 7.07 2pm5B1 CYS 29 H -0.23 0.61 0.29 -0.55 8.50 8.62 2pm5B1 CYS 29 HA 0.03 0.21 0.68 -0.75 4.58 4.75 2pm5B1 CYS 29 HB2 0.08 0.01 0.16 -0.04 2.97 3.18 2pm5B1 CYS 29 HB3 0.06 -0.06 -0.05 -0.04 2.97 2.88 2pm5B1 CYS 30 H 0.20 0.30 0.19 -0.55 8.50 8.65 2pm5B1 CYS 30 HA -0.01 0.33 0.61 -0.75 4.58 4.76 2pm5B1 CYS 30 HB2 -0.18 -0.01 0.07 -0.04 2.97 2.82 2pm5B1 CYS 30 HB3 -0.14 0.13 0.02 -0.04 2.97 2.94