============================================================================= 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 26.184 38.202 7.639 -99.200 -91.000 TYR 16 0.840 30.322 28.997 14.416 -99.200 -91.000 TYR 21 0.840 14.522 33.772 3.955 -99.200 -91.000 TRP 26 1.040 18.546 29.728 3.251 -99.200 -91.000 TRP6 26 1.020 18.954 31.560 1.812 -99.200 -91.000 PHE 28 1.000 23.640 30.990 12.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfnA1 ASP 2 HA -0.13 -0.09 0.21 -0.75 4.63 3.86 1dfnA1 ASP 2 HB2 -0.06 -0.02 0.02 -0.04 2.71 2.60 1dfnA1 ASP 2 HB3 -0.39 0.06 0.00 -0.04 2.70 2.34 1dfnA1 CYS 3 H -0.28 0.11 0.14 -0.55 8.50 7.92 1dfnA1 CYS 3 HA -0.23 0.29 1.00 -0.75 4.58 4.88 1dfnA1 CYS 3 HB2 -0.07 -0.06 0.01 -0.04 2.97 2.80 1dfnA1 CYS 3 HB3 -0.79 0.00 -0.09 -0.04 2.97 2.05 1dfnA1 TYR 4 H -0.05 0.68 0.36 -0.55 8.29 8.73 1dfnA1 TYR 4 HA 0.01 0.18 0.99 -0.75 4.56 4.98 1dfnA1 TYR 4 HB2 0.00 -0.04 -0.13 -0.04 3.06 2.84 1dfnA1 TYR 4 HB3 0.03 0.08 -0.16 -0.04 2.98 2.88 1dfnA1 TYR 4 HD2 -0.02 0.02 -0.08 -0.04 7.15 7.02 1dfnA1 TYR 4 HE2 -0.01 0.07 -0.12 -0.04 6.85 6.74 1dfnA1 CYS 5 H 0.10 0.19 0.13 -0.55 8.50 8.38 1dfnA1 CYS 5 HA 0.28 0.25 0.62 -0.75 4.58 4.98 1dfnA1 CYS 5 HB2 -0.27 0.00 0.12 -0.04 2.97 2.78 1dfnA1 CYS 5 HB3 -0.16 0.00 -0.07 -0.04 2.97 2.71 1dfnA1 ARG 6 H 0.36 0.56 0.24 -0.55 8.46 9.07 1dfnA1 ARG 6 HA 0.48 0.20 0.88 -0.75 4.34 5.14 1dfnA1 ARG 6 HB2 0.15 -0.09 -0.24 -0.04 1.90 1.69 1dfnA1 ARG 6 HB3 0.13 0.15 -0.17 -0.04 1.80 1.86 1dfnA1 ARG 6 HG2 0.14 0.09 -0.22 -0.04 1.67 1.64 1dfnA1 ARG 6 HG3 0.17 -0.03 -0.45 -0.04 1.67 1.32 1dfnA1 ARG 6 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.11 1dfnA1 ARG 6 HD3 0.02 0.07 -0.06 -0.04 3.22 3.22 1dfnA1 ILE 7 H 0.17 0.38 0.17 -0.55 8.25 8.42 1dfnA1 ILE 7 HA -0.09 0.12 0.67 -0.75 4.18 4.12 1dfnA1 ILE 7 HB -0.51 -0.02 0.05 -0.04 1.89 1.37 1dfnA1 ILE 7 HG12 -0.45 0.07 0.12 -0.04 1.49 1.20 1dfnA1 ILE 7 HG13 -0.62 -0.07 -0.17 -0.04 1.21 0.31 1dfnA1 ILE 7 HG23 -0.25 0.00 -0.06 -0.04 0.93 0.59 1dfnA1 ILE 7 HD13 -1.74 0.01 -0.11 -0.04 0.88 -1.00 1dfnA1 PRO 8 HA -0.09 0.08 0.41 -0.51 4.44 4.33 1dfnA1 PRO 8 HB2 -0.04 0.04 0.03 -0.04 2.28 2.27 1dfnA1 PRO 8 HB3 -0.06 0.03 0.10 -0.04 2.02 2.04 1dfnA1 PRO 8 HG2 -0.02 0.04 0.01 -0.04 2.03 2.01 1dfnA1 PRO 8 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1dfnA1 PRO 8 HD2 -0.01 0.11 0.28 -0.04 3.68 4.02 1dfnA1 PRO 8 HD3 -0.03 0.13 0.25 -0.04 3.65 3.96 1dfnA1 ALA 9 H 0.01 0.32 -0.16 -0.55 8.40 8.02 1dfnA1 ALA 9 HA 0.02 0.06 0.42 -0.75 4.34 4.08 1dfnA1 ALA 9 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 1dfnA1 CYS 10 H 0.01 0.09 0.05 -0.55 8.50 8.10 1dfnA1 CYS 10 HA 0.03 0.06 0.39 -0.75 4.58 4.30 1dfnA1 CYS 10 HB2 -0.01 0.02 -0.11 -0.04 2.97 2.82 1dfnA1 CYS 10 HB3 -0.00 0.06 -0.19 -0.04 2.97 2.79 1dfnA1 ILE 11 H -0.01 0.09 0.02 -0.55 8.25 7.80 1dfnA1 ILE 11 HA -0.01 0.17 0.70 -0.75 4.18 4.28 1dfnA1 ILE 11 HB -0.02 -0.08 0.13 -0.04 1.89 1.88 1dfnA1 ILE 11 HG12 -0.06 -0.05 -0.05 -0.04 1.49 1.29 1dfnA1 ILE 11 HG13 -0.04 0.18 -0.16 -0.04 1.21 1.15 1dfnA1 ILE 11 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1dfnA1 ILE 11 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.73 1dfnA1 ALA 12 H -0.02 0.10 0.11 -0.55 8.40 8.05 1dfnA1 ALA 12 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1dfnA1 ALA 12 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1dfnA1 GLY 13 H -0.00 0.12 0.20 -0.55 8.43 8.20 1dfnA1 GLY 13 HA2 0.01 -0.02 0.34 -0.51 4.01 3.82 1dfnA1 GLY 13 HA3 0.01 0.12 0.64 -0.51 4.01 4.26 1dfnA1 GLU 14 H -0.00 0.31 -0.02 -0.55 8.60 8.35 1dfnA1 GLU 14 HA 0.04 0.28 0.86 -0.75 4.29 4.71 1dfnA1 GLU 14 HB2 0.00 -0.00 -0.11 -0.04 2.09 1.94 1dfnA1 GLU 14 HB3 0.02 -0.07 -0.07 -0.04 1.99 1.83 1dfnA1 GLU 14 HG2 0.06 0.06 -0.13 -0.04 2.34 2.28 1dfnA1 GLU 14 HG3 0.01 0.05 -0.42 -0.04 2.34 1.94 1dfnA1 ARG 15 H 0.01 0.64 0.24 -0.55 8.46 8.80 1dfnA1 ARG 15 HA -0.12 0.10 0.74 -0.75 4.34 4.31 1dfnA1 ARG 16 H -0.17 0.14 0.16 -0.55 8.46 8.04 1dfnA1 ARG 16 HA -0.07 0.15 0.74 -0.75 4.34 4.41 1dfnA1 ARG 16 HB2 -0.03 -0.06 0.11 -0.04 1.90 1.88 1dfnA1 ARG 16 HB3 -0.08 -0.00 0.20 -0.04 1.80 1.87 1dfnA1 ARG 16 HG2 0.03 -0.01 -0.27 -0.04 1.67 1.38 1dfnA1 ARG 16 HG3 0.07 0.02 0.14 -0.04 1.67 1.85 1dfnA1 ARG 16 HD2 0.03 -0.05 0.05 -0.04 3.22 3.21 1dfnA1 ARG 16 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 1dfnA1 TYR 17 H 0.10 0.92 0.48 -0.55 8.29 9.24 1dfnA1 TYR 17 HA 0.07 0.21 0.97 -0.75 4.56 5.06 1dfnA1 TYR 17 HB2 0.07 -0.01 -0.05 -0.04 3.06 3.03 1dfnA1 TYR 17 HB3 0.18 -0.03 0.06 -0.04 2.98 3.16 1dfnA1 TYR 17 HD2 -0.06 -0.02 -0.01 -0.04 7.15 7.03 1dfnA1 TYR 17 HE2 -0.02 0.01 0.00 -0.04 6.85 6.81 1dfnA1 GLY 18 H 0.26 0.29 0.30 -0.55 8.43 8.73 1dfnA1 GLY 18 HA2 0.15 0.10 0.41 -0.51 4.01 4.17 1dfnA1 GLY 18 HA3 0.23 0.08 0.44 -0.51 4.01 4.25 1dfnA1 THR 19 H 0.09 0.26 0.22 -0.55 8.28 8.30 1dfnA1 THR 19 HA 0.19 0.27 1.02 -0.75 4.39 5.11 1dfnA1 THR 19 HB 0.07 -0.03 0.04 -0.04 4.32 4.36 1dfnA1 THR 19 HG23 0.12 0.03 -0.05 -0.04 1.22 1.27 1dfnA1 CYS 20 H 0.27 0.56 0.28 -0.55 8.50 9.05 1dfnA1 CYS 20 HA 0.03 0.25 1.04 -0.75 4.58 5.15 1dfnA1 CYS 20 HB2 0.07 -0.03 -0.14 -0.04 2.97 2.83 1dfnA1 CYS 20 HB3 -0.06 0.05 0.00 -0.04 2.97 2.92 1dfnA1 ILE 21 H 0.05 0.26 0.15 -0.55 8.25 8.17 1dfnA1 ILE 21 HA 0.25 0.28 0.82 -0.75 4.18 4.78 1dfnA1 ILE 21 HB 0.07 -0.01 0.12 -0.04 1.89 2.02 1dfnA1 ILE 21 HG12 0.11 0.05 -0.11 -0.04 1.49 1.49 1dfnA1 ILE 21 HG13 0.09 -0.06 -0.39 -0.04 1.21 0.81 1dfnA1 ILE 21 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.83 1dfnA1 ILE 21 HD13 0.04 0.00 -0.06 -0.04 0.88 0.82 1dfnA1 TYR 22 H 0.43 0.69 0.15 -0.55 8.29 9.01 1dfnA1 TYR 22 HA 0.01 0.01 0.57 -0.75 4.56 4.39 1dfnA1 TYR 22 HB2 -0.27 0.13 -0.12 -0.04 3.06 2.76 1dfnA1 TYR 22 HB3 -0.68 0.00 -0.17 -0.04 2.98 2.09 1dfnA1 TYR 22 HD2 -0.78 -0.01 -0.04 -0.04 7.15 6.28 1dfnA1 TYR 22 HE2 -0.18 0.01 -0.03 -0.04 6.85 6.61 1dfnA1 GLN 23 H -0.12 0.16 0.12 -0.55 8.47 8.10 1dfnA1 GLN 23 HA -0.12 0.05 0.33 -0.75 4.36 3.86 1dfnA1 GLN 23 HB2 -0.04 0.15 -0.03 -0.04 2.15 2.18 1dfnA1 GLN 23 HB3 -0.10 0.04 0.18 -0.04 2.02 2.09 1dfnA1 GLN 23 HG2 -1.00 -0.08 0.02 -0.04 2.40 1.29 1dfnA1 GLN 23 HG3 -1.25 0.05 -0.13 -0.04 2.39 1.01 1dfnA1 GLN 23 HE21 -0.07 0.01 0.01 -0.04 6.97 6.88 1dfnA1 GLN 23 HE22 -0.12 -0.00 0.04 -0.04 7.69 7.57 1dfnA1 GLY 24 H 0.05 0.02 -0.17 -0.55 8.43 7.79 1dfnA1 GLY 24 HA2 0.05 -0.01 0.22 -0.51 4.01 3.77 1dfnA1 GLY 24 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 1dfnA1 ARG 25 H 0.23 0.34 -0.29 -0.55 8.46 8.19 1dfnA1 ARG 25 HA 0.02 0.19 0.95 -0.75 4.34 4.74 1dfnA1 ARG 25 HB2 -0.20 0.03 -0.31 -0.04 1.90 1.39 1dfnA1 ARG 25 HB3 -0.18 -0.02 0.06 -0.04 1.80 1.61 1dfnA1 ARG 25 HG2 0.03 -0.04 -0.55 -0.04 1.67 1.08 1dfnA1 ARG 25 HG3 0.08 0.03 -0.10 -0.04 1.67 1.64 1dfnA1 ARG 25 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 1dfnA1 ARG 25 HD3 -0.10 -0.04 -0.04 -0.04 3.22 3.01 1dfnA1 LEU 26 H -0.04 0.15 0.17 -0.55 8.37 8.11 1dfnA1 LEU 26 HA 0.23 0.26 0.71 -0.75 4.35 4.78 1dfnA1 LEU 26 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.72 1dfnA1 LEU 26 HB3 0.06 0.04 0.02 -0.04 1.64 1.73 1dfnA1 LEU 26 HG 0.04 -0.03 -0.02 -0.04 1.64 1.58 1dfnA1 LEU 26 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1dfnA1 LEU 26 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 1dfnA1 TRP 27 H 0.42 0.48 0.38 -0.55 7.97 8.71 1dfnA1 TRP 27 HA 0.07 0.24 0.75 -0.75 4.62 4.93 1dfnA1 TRP 27 HB2 0.12 -0.14 -0.05 -0.04 3.23 3.12 1dfnA1 TRP 27 HB3 0.11 -0.03 -0.10 -0.04 3.23 3.17 1dfnA1 TRP 27 HD1 0.12 0.10 -0.29 -0.04 7.22 7.10 1dfnA1 TRP 27 HE1 0.12 0.49 -0.08 -0.04 10.20 10.69 1dfnA1 TRP 27 HE3 0.11 -0.09 -0.61 -0.04 7.59 6.96 1dfnA1 TRP 27 HZ2 0.05 0.01 -0.15 -0.04 7.44 7.31 1dfnA1 TRP 27 HZ3 0.11 0.01 -0.06 -0.04 7.13 7.15 1dfnA1 TRP 27 HH2 0.15 -0.01 -0.07 -0.04 7.19 7.21 1dfnA1 ALA 28 H 0.22 0.67 0.27 -0.55 8.40 9.02 1dfnA1 ALA 28 HA 0.17 0.18 0.79 -0.75 4.34 4.72 1dfnA1 ALA 28 HB3 0.10 0.01 0.04 -0.04 1.41 1.51 1dfnA1 PHE 29 H 0.29 0.73 0.14 -0.55 8.34 8.95 1dfnA1 PHE 29 HA 0.11 0.19 0.65 -0.75 4.62 4.82 1dfnA1 PHE 29 HB2 0.08 0.01 -0.39 -0.04 3.15 2.81 1dfnA1 PHE 29 HB3 0.10 -0.18 -0.22 -0.04 3.06 2.72 1dfnA1 PHE 29 HD2 0.08 -0.03 -0.29 -0.04 7.28 6.99 1dfnA1 PHE 29 HE2 -0.03 0.02 -0.18 -0.04 7.38 7.15 1dfnA1 PHE 29 HZ -0.05 0.01 -0.12 -0.04 7.32 7.12 1dfnA1 CYS 30 H -0.11 0.85 0.32 -0.55 8.50 9.01 1dfnA1 CYS 30 HA -0.06 0.24 1.05 -0.75 4.58 5.06 1dfnA1 CYS 30 HB2 0.08 0.03 0.05 -0.04 2.97 3.10 1dfnA1 CYS 30 HB3 0.03 -0.00 -0.14 -0.04 2.97 2.82 1dfnA1 CYS 31 H 0.10 0.62 0.28 -0.55 8.50 8.96 1dfnA1 CYS 31 HA -0.02 0.37 0.86 -0.75 4.58 5.03 1dfnA1 CYS 31 HB2 0.14 -0.00 0.05 -0.04 2.97 3.12 1dfnA1 CYS 31 HB3 -0.09 0.10 0.01 -0.04 2.97 2.95