============================================================================= 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 16.688 -8.799 7.450 -99.200 -91.000 TYR 14 0.840 14.043 -1.205 -1.219 -99.200 -91.000 TYR 19 0.840 22.041 -18.220 0.426 -99.200 -91.000 TRP 23 1.040 16.967 -17.069 -1.707 -99.200 -91.000 TRP6 23 1.020 16.437 -18.142 0.375 -99.200 -91.000 PHE 25 1.000 18.868 -6.821 -0.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pm1A1 ALA 1 HA -0.18 -0.10 0.21 -0.75 4.34 3.52 2pm1A1 ALA 1 HB3 -0.23 -0.00 0.03 -0.04 1.41 1.17 2pm1A1 CYS 2 H -0.37 0.09 0.14 -0.55 8.50 7.82 2pm1A1 CYS 2 HA -0.35 0.27 0.93 -0.75 4.58 4.67 2pm1A1 CYS 2 HB2 -0.28 -0.08 -0.02 -0.04 2.97 2.55 2pm1A1 CYS 2 HB3 -1.03 0.02 0.03 -0.04 2.97 1.95 2pm1A1 TYR 3 H -0.41 0.54 0.33 -0.55 8.29 8.20 2pm1A1 TYR 3 HA -0.16 0.12 0.88 -0.75 4.56 4.66 2pm1A1 TYR 3 HB2 -0.10 -0.04 -0.14 -0.04 3.06 2.73 2pm1A1 TYR 3 HB3 -0.08 0.05 -0.11 -0.04 2.98 2.80 2pm1A1 TYR 3 HD2 -0.09 0.02 -0.14 -0.04 7.15 6.90 2pm1A1 TYR 3 HE2 -0.05 0.02 -0.13 -0.04 6.85 6.64 2pm1A1 CYS 4 H -0.07 0.16 0.13 -0.55 8.50 8.18 2pm1A1 CYS 4 HA 0.13 0.41 0.93 -0.75 4.58 5.30 2pm1A1 CYS 4 HB2 -0.55 -0.03 0.07 -0.04 2.97 2.42 2pm1A1 CYS 4 HB3 -0.22 0.00 -0.08 -0.04 2.97 2.63 2pm1A1 ARG 5 H 0.33 0.62 0.16 -0.55 8.46 9.02 2pm1A1 ARG 5 HA 0.39 0.17 0.90 -0.75 4.34 5.05 2pm1A1 ARG 5 HB2 0.14 -0.06 -0.29 -0.04 1.90 1.64 2pm1A1 ARG 5 HB3 0.12 0.10 -0.16 -0.04 1.80 1.82 2pm1A1 ARG 5 HG2 0.10 0.07 -0.54 -0.04 1.67 1.26 2pm1A1 ARG 5 HG3 0.08 -0.00 -0.38 -0.04 1.67 1.33 2pm1A1 ARG 5 HD2 -0.00 0.05 -0.06 -0.04 3.22 3.17 2pm1A1 ARG 5 HD3 -0.01 0.03 -0.09 -0.04 3.22 3.10 2pm1A1 ILE 6 H 0.29 0.29 0.15 -0.55 8.25 8.43 2pm1A1 ILE 6 HA -0.01 0.14 0.62 -0.75 4.18 4.18 2pm1A1 ILE 6 HB -0.30 -0.04 0.09 -0.04 1.89 1.60 2pm1A1 ILE 6 HG12 -0.40 0.15 0.15 -0.04 1.49 1.35 2pm1A1 ILE 6 HG13 -0.44 -0.12 -0.38 -0.04 1.21 0.23 2pm1A1 ILE 6 HG23 -0.19 0.00 -0.09 -0.04 0.93 0.61 2pm1A1 ILE 6 HD13 -1.71 0.02 -0.13 -0.04 0.88 -0.98 2pm1A1 PRO 7 HA -0.05 0.10 0.40 -0.51 4.44 4.37 2pm1A1 PRO 7 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 2pm1A1 PRO 7 HB3 -0.04 0.02 0.08 -0.04 2.02 2.05 2pm1A1 PRO 7 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.01 2pm1A1 PRO 7 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 2pm1A1 PRO 7 HD2 0.01 0.11 0.25 -0.04 3.68 4.00 2pm1A1 PRO 7 HD3 -0.01 0.09 0.25 -0.04 3.65 3.94 2pm1A1 ALA 8 H 0.03 0.29 -0.12 -0.55 8.40 8.06 2pm1A1 ALA 8 HA 0.04 0.10 0.57 -0.75 4.34 4.29 2pm1A1 ALA 8 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 2pm1A1 CYS 9 H 0.03 0.12 0.06 -0.55 8.50 8.15 2pm1A1 CYS 9 HA 0.02 0.03 0.48 -0.75 4.58 4.35 2pm1A1 CYS 9 HB2 0.00 0.07 0.02 -0.04 2.97 3.02 2pm1A1 CYS 9 HB3 0.01 -0.04 0.04 -0.04 2.97 2.94 2pm1A1 ILE 10 H -0.03 0.07 0.05 -0.55 8.25 7.80 2pm1A1 ILE 10 HA -0.02 0.17 0.58 -0.75 4.18 4.17 2pm1A1 ILE 10 HB -0.04 -0.11 0.14 -0.04 1.89 1.84 2pm1A1 ILE 10 HG12 -0.10 -0.05 -0.07 -0.04 1.49 1.23 2pm1A1 ILE 10 HG13 -0.06 0.14 -0.26 -0.04 1.21 0.99 2pm1A1 ILE 10 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 2pm1A1 ILE 10 HD13 -0.13 0.00 -0.04 -0.04 0.88 0.67 2pm1A1 ALA 11 H -0.02 0.11 0.10 -0.55 8.40 8.05 2pm1A1 ALA 11 HA -0.01 0.03 0.32 -0.75 4.34 3.92 2pm1A1 ALA 11 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2pm1A1 GLY 12 H 0.00 0.15 0.15 -0.55 8.43 8.19 2pm1A1 GLY 12 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 2pm1A1 GLY 12 HA3 0.01 0.11 0.60 -0.51 4.01 4.22 2pm1A1 GLU 13 H 0.01 0.35 -0.32 -0.55 8.60 8.09 2pm1A1 GLU 13 HA 0.06 0.36 0.80 -0.75 4.29 4.76 2pm1A1 GLU 13 HB2 0.01 0.03 0.00 -0.04 2.09 2.09 2pm1A1 GLU 13 HB3 0.05 -0.05 0.00 -0.04 1.99 1.96 2pm1A1 GLU 13 HG2 0.06 0.01 -0.17 -0.04 2.34 2.21 2pm1A1 GLU 13 HG3 -0.00 0.08 -0.39 -0.04 2.34 1.99 2pm1A1 TYR 16 HA 0.10 -0.10 0.22 -0.75 4.56 4.03 2pm1A1 TYR 16 HB2 0.38 -0.02 0.05 -0.04 3.06 3.43 2pm1A1 TYR 16 HB3 0.16 -0.04 0.07 -0.04 2.98 3.13 2pm1A1 TYR 16 HD2 0.06 -0.03 0.04 -0.04 7.15 7.19 2pm1A1 TYR 16 HE2 0.03 0.04 0.04 -0.04 6.85 6.91 2pm1A1 GLY 17 H 0.10 0.08 0.20 -0.55 8.43 8.26 2pm1A1 GLY 17 HA2 0.08 -0.05 0.36 -0.51 4.01 3.89 2pm1A1 GLY 17 HA3 0.09 0.10 0.69 -0.51 4.01 4.38 2pm1A1 THR 18 H 0.07 0.24 0.28 -0.55 8.28 8.33 2pm1A1 THR 18 HA 0.21 0.19 0.98 -0.75 4.39 5.01 2pm1A1 THR 18 HB 0.14 0.12 0.04 -0.04 4.32 4.58 2pm1A1 THR 18 HG23 0.07 -0.04 -0.11 -0.04 1.22 1.10 2pm1A1 CYS 19 H 0.30 0.65 0.20 -0.55 8.50 9.10 2pm1A1 CYS 19 HA 0.10 0.16 0.81 -0.75 4.58 4.89 2pm1A1 CYS 19 HB2 0.20 -0.05 -0.12 -0.04 2.97 2.96 2pm1A1 CYS 19 HB3 0.01 0.01 -0.06 -0.04 2.97 2.88 2pm1A1 ILE 20 H 0.13 0.24 0.08 -0.55 8.25 8.14 2pm1A1 ILE 20 HA 0.30 0.21 0.83 -0.75 4.18 4.77 2pm1A1 ILE 20 HB 0.10 -0.02 0.15 -0.04 1.89 2.09 2pm1A1 ILE 20 HG12 0.08 -0.00 -0.04 -0.04 1.49 1.48 2pm1A1 ILE 20 HG13 0.12 0.12 -0.07 -0.04 1.21 1.35 2pm1A1 ILE 20 HG23 0.11 0.00 -0.09 -0.04 0.93 0.91 2pm1A1 ILE 20 HD13 0.08 -0.05 -0.31 -0.04 0.88 0.57 2pm1A1 TYR 21 H 0.52 0.39 0.03 -0.55 8.29 8.68 2pm1A1 TYR 21 HA 0.07 0.05 0.70 -0.75 4.56 4.63 2pm1A1 TYR 21 HB2 -0.13 0.08 -0.24 -0.04 3.06 2.73 2pm1A1 TYR 21 HB3 -0.39 0.01 -0.18 -0.04 2.98 2.39 2pm1A1 TYR 21 HD2 -0.68 0.01 -0.06 -0.04 7.15 6.39 2pm1A1 TYR 21 HE2 -0.22 0.01 -0.04 -0.04 6.85 6.55 2pm1A1 GLN 22 H -0.21 0.15 0.10 -0.55 8.47 7.97 2pm1A1 GLN 22 HA -0.12 0.01 0.31 -0.75 4.36 3.81 2pm1A1 GLN 22 HB2 -0.06 0.16 -0.16 -0.04 2.15 2.05 2pm1A1 GLN 22 HB3 -0.06 0.03 0.20 -0.04 2.02 2.14 2pm1A1 GLN 22 HG2 -0.32 0.01 0.05 -0.04 2.40 2.10 2pm1A1 GLN 22 HG3 -1.27 -0.09 -0.05 -0.04 2.39 0.95 2pm1A1 GLN 22 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 2pm1A1 GLN 22 HE22 -0.18 -0.02 -0.01 -0.04 7.69 7.45 2pm1A1 GLY 23 H 0.07 0.00 -0.37 -0.55 8.43 7.58 2pm1A1 GLY 23 HA2 0.05 -0.00 0.12 -0.51 4.01 3.67 2pm1A1 GLY 23 HA3 0.02 0.10 0.17 -0.51 4.01 3.79 2pm1A1 LEU 25 HA 0.19 0.05 0.42 -0.75 4.35 4.26 2pm1A1 LEU 25 HB2 0.03 -0.06 0.08 -0.04 1.64 1.64 2pm1A1 LEU 25 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 2pm1A1 LEU 25 HG 0.09 0.10 -0.20 -0.04 1.64 1.58 2pm1A1 LEU 25 HD13 0.10 0.01 -0.05 -0.04 0.93 0.94 2pm1A1 LEU 25 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 2pm1A1 TRP 26 H 0.49 0.59 0.32 -0.55 7.97 8.82 2pm1A1 TRP 26 HA 0.07 0.22 0.82 -0.75 4.62 4.98 2pm1A1 TRP 26 HB2 0.12 -0.16 -0.08 -0.04 3.23 3.06 2pm1A1 TRP 26 HB3 0.09 -0.02 -0.13 -0.04 3.23 3.13 2pm1A1 TRP 26 HD1 0.14 0.04 -0.17 -0.04 7.22 7.20 2pm1A1 TRP 26 HE1 0.18 0.45 0.00 -0.04 10.20 10.79 2pm1A1 TRP 26 HE3 0.08 -0.12 -0.61 -0.04 7.59 6.90 2pm1A1 TRP 26 HZ2 0.10 0.01 -0.12 -0.04 7.44 7.39 2pm1A1 TRP 26 HZ3 0.09 -0.02 -0.05 -0.04 7.13 7.10 2pm1A1 TRP 26 HH2 0.12 -0.03 -0.06 -0.04 7.19 7.18 2pm1A1 ALA 27 H 0.22 0.60 0.23 -0.55 8.40 8.91 2pm1A1 ALA 27 HA 0.17 0.16 0.77 -0.75 4.34 4.69 2pm1A1 ALA 27 HB3 0.11 0.02 0.01 -0.04 1.41 1.50 2pm1A1 PHE 28 H 0.28 0.61 0.13 -0.55 8.34 8.80 2pm1A1 PHE 28 HA 0.10 0.19 0.82 -0.75 4.62 4.98 2pm1A1 PHE 28 HB2 0.08 -0.12 -0.39 -0.04 3.15 2.68 2pm1A1 PHE 28 HB3 0.10 0.12 -0.48 -0.04 3.06 2.76 2pm1A1 PHE 28 HD2 0.07 0.08 -0.18 -0.04 7.28 7.21 2pm1A1 PHE 28 HE2 -0.05 -0.05 -0.13 -0.04 7.38 7.11 2pm1A1 PHE 28 HZ -0.06 -0.05 -0.09 -0.04 7.32 7.08 2pm1A1 CYS 29 H -0.38 0.60 0.24 -0.55 8.50 8.42 2pm1A1 CYS 29 HA 0.05 0.23 0.81 -0.75 4.58 4.92 2pm1A1 CYS 29 HB2 0.06 -0.03 -0.05 -0.04 2.97 2.91 2pm1A1 CYS 29 HB3 0.04 -0.06 -0.09 -0.04 2.97 2.83 2pm1A1 CYS 30 H 0.21 0.28 0.17 -0.55 8.50 8.62 2pm1A1 CYS 30 HA 0.00 0.32 0.74 -0.75 4.58 4.89 2pm1A1 CYS 30 HB2 -0.04 -0.02 0.08 -0.04 2.97 2.95 2pm1A1 CYS 30 HB3 -0.08 0.11 0.07 -0.04 2.97 3.03