============================================================================= 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 20.926 40.837 10.932 -99.200 -91.000 TYR 16 0.840 9.238 37.194 6.080 -99.200 -91.000 TYR 21 0.840 25.256 27.785 18.038 -99.200 -91.000 TRP 26 1.040 18.735 30.804 18.586 -99.200 -91.000 TRP6 26 1.020 21.021 30.825 18.051 -99.200 -91.000 PHE 28 1.000 16.875 34.465 8.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfnB1 ASP 2 HA -0.09 -0.07 0.17 -0.75 4.63 3.89 1dfnB1 ASP 2 HB2 -0.04 0.01 -0.04 -0.04 2.71 2.61 1dfnB1 ASP 2 HB3 -0.17 -0.04 0.09 -0.04 2.70 2.53 1dfnB1 CYS 3 H -0.29 0.07 0.10 -0.55 8.50 7.83 1dfnB1 CYS 3 HA -0.38 0.35 0.94 -0.75 4.58 4.74 1dfnB1 CYS 3 HB2 -0.25 -0.04 -0.03 -0.04 2.97 2.61 1dfnB1 CYS 3 HB3 -1.65 -0.03 -0.22 -0.04 2.97 1.04 1dfnB1 TYR 4 H -0.30 0.73 0.34 -0.55 8.29 8.50 1dfnB1 TYR 4 HA 0.08 0.10 0.80 -0.75 4.56 4.79 1dfnB1 TYR 4 HB2 -0.06 0.02 -0.02 -0.04 3.06 2.96 1dfnB1 TYR 4 HB3 -0.02 0.09 -0.08 -0.04 2.98 2.93 1dfnB1 TYR 4 HD2 -0.00 0.00 -0.06 -0.04 7.15 7.05 1dfnB1 TYR 4 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1dfnB1 CYS 5 H 0.34 0.14 0.14 -0.55 8.50 8.56 1dfnB1 CYS 5 HA 0.35 0.25 0.65 -0.75 4.58 5.08 1dfnB1 CYS 5 HB2 0.22 -0.01 0.14 -0.04 2.97 3.28 1dfnB1 CYS 5 HB3 0.43 -0.00 -0.06 -0.04 2.97 3.29 1dfnB1 ARG 6 H 0.15 0.88 0.31 -0.55 8.46 9.25 1dfnB1 ARG 6 HA -0.09 0.20 0.95 -0.75 4.34 4.64 1dfnB1 ARG 6 HB2 0.03 -0.13 -0.35 -0.04 1.90 1.41 1dfnB1 ARG 6 HB3 -0.02 0.14 -0.17 -0.04 1.80 1.71 1dfnB1 ARG 6 HG2 0.06 0.05 -0.56 -0.04 1.67 1.18 1dfnB1 ARG 6 HG3 0.02 -0.13 -0.16 -0.04 1.67 1.35 1dfnB1 ARG 6 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 1dfnB1 ARG 6 HD3 -0.02 0.11 -0.17 -0.04 3.22 3.10 1dfnB1 ILE 7 H -0.15 0.31 0.15 -0.55 8.25 8.01 1dfnB1 ILE 7 HA 0.01 0.01 0.64 -0.75 4.18 4.09 1dfnB1 ILE 7 HB -0.38 0.00 -0.27 -0.04 1.89 1.20 1dfnB1 ILE 7 HG12 0.06 0.01 0.13 -0.04 1.49 1.65 1dfnB1 ILE 7 HG13 0.12 0.02 -0.01 -0.04 1.21 1.30 1dfnB1 ILE 7 HG23 -0.37 0.01 0.01 -0.04 0.93 0.54 1dfnB1 ILE 7 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 1dfnB1 PRO 8 HA 0.05 0.06 0.43 -0.51 4.44 4.46 1dfnB1 PRO 8 HB2 0.03 0.03 -0.02 -0.04 2.28 2.29 1dfnB1 PRO 8 HB3 0.03 0.02 0.11 -0.04 2.02 2.13 1dfnB1 PRO 8 HG2 0.01 0.04 -0.04 -0.04 2.03 2.00 1dfnB1 PRO 8 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1dfnB1 PRO 8 HD2 -0.02 0.14 0.32 -0.04 3.68 4.08 1dfnB1 PRO 8 HD3 -0.02 0.10 0.22 -0.04 3.65 3.91 1dfnB1 ALA 9 H 0.00 0.36 -0.19 -0.55 8.40 8.02 1dfnB1 ALA 9 HA 0.04 0.09 0.38 -0.75 4.34 4.09 1dfnB1 ALA 9 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1dfnB1 CYS 10 H 0.01 0.10 0.03 -0.55 8.50 8.09 1dfnB1 CYS 10 HA 0.00 0.01 0.35 -0.75 4.58 4.19 1dfnB1 CYS 10 HB2 -0.02 0.02 -0.09 -0.04 2.97 2.84 1dfnB1 CYS 10 HB3 -0.02 0.09 -0.24 -0.04 2.97 2.76 1dfnB1 ILE 11 H -0.01 0.07 0.07 -0.55 8.25 7.83 1dfnB1 ILE 11 HA -0.01 0.02 0.40 -0.75 4.18 3.83 1dfnB1 ILE 11 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 1dfnB1 ILE 11 HG12 -0.02 -0.00 0.02 -0.04 1.49 1.44 1dfnB1 ILE 11 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.18 1dfnB1 ILE 11 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.87 1dfnB1 ILE 11 HD13 -0.04 0.01 0.01 -0.04 0.88 0.81 1dfnB1 ALA 12 H -0.01 0.08 0.12 -0.55 8.40 8.04 1dfnB1 ALA 12 HA -0.01 0.03 0.45 -0.75 4.34 4.06 1dfnB1 ALA 12 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1dfnB1 GLY 13 H -0.01 0.12 0.20 -0.55 8.43 8.19 1dfnB1 GLY 13 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 1dfnB1 GLY 13 HA3 0.00 0.09 0.51 -0.51 4.01 4.10 1dfnB1 GLU 14 H -0.01 0.33 -0.03 -0.55 8.60 8.35 1dfnB1 GLU 14 HA 0.02 0.30 0.85 -0.75 4.29 4.70 1dfnB1 GLU 14 HB2 -0.01 -0.06 -0.13 -0.04 2.09 1.85 1dfnB1 GLU 14 HB3 -0.00 -0.05 -0.03 -0.04 1.99 1.86 1dfnB1 GLU 14 HG2 0.02 0.07 -0.14 -0.04 2.34 2.24 1dfnB1 GLU 14 HG3 0.00 0.04 -0.45 -0.04 2.34 1.90 1dfnB1 ARG 15 H 0.00 0.64 0.21 -0.55 8.46 8.75 1dfnB1 ARG 15 HA -0.13 0.16 0.83 -0.75 4.34 4.45 1dfnB1 ARG 15 HB2 -0.30 0.01 -0.00 -0.04 1.90 1.57 1dfnB1 ARG 15 HB3 -0.54 0.05 -0.03 -0.04 1.80 1.24 1dfnB1 ARG 15 HG2 -0.06 0.04 -0.17 -0.04 1.67 1.44 1dfnB1 ARG 15 HG3 -0.04 0.00 -0.07 -0.04 1.67 1.52 1dfnB1 ARG 16 H -0.22 0.18 0.16 -0.55 8.46 8.03 1dfnB1 ARG 16 HA -0.07 0.15 0.69 -0.75 4.34 4.36 1dfnB1 ARG 16 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.88 1dfnB1 ARG 16 HB3 -0.07 0.02 0.18 -0.04 1.80 1.88 1dfnB1 ARG 16 HG2 0.05 -0.05 -0.03 -0.04 1.67 1.60 1dfnB1 ARG 16 HG3 0.06 -0.08 0.09 -0.04 1.67 1.71 1dfnB1 ARG 16 HD2 0.03 -0.04 0.05 -0.04 3.22 3.22 1dfnB1 ARG 16 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1dfnB1 TYR 17 H 0.12 0.57 0.45 -0.55 8.29 8.87 1dfnB1 TYR 17 HA 0.05 0.17 0.81 -0.75 4.56 4.85 1dfnB1 TYR 17 HB2 0.06 0.01 0.00 -0.04 3.06 3.09 1dfnB1 TYR 17 HB3 0.09 -0.01 0.08 -0.04 2.98 3.10 1dfnB1 TYR 17 HD2 -0.02 -0.01 0.00 -0.04 7.15 7.08 1dfnB1 TYR 17 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.80 1dfnB1 GLY 18 H 0.22 0.27 0.28 -0.55 8.43 8.65 1dfnB1 GLY 18 HA2 0.14 0.12 0.46 -0.51 4.01 4.22 1dfnB1 GLY 18 HA3 0.24 0.04 0.38 -0.51 4.01 4.16 1dfnB1 THR 19 H 0.06 0.29 0.21 -0.55 8.28 8.29 1dfnB1 THR 19 HA 0.16 0.32 1.01 -0.75 4.39 5.12 1dfnB1 THR 19 HB 0.02 -0.04 -0.04 -0.04 4.32 4.21 1dfnB1 THR 19 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 1dfnB1 CYS 20 H 0.18 0.71 0.21 -0.55 8.50 9.05 1dfnB1 CYS 20 HA -0.00 0.16 0.85 -0.75 4.58 4.84 1dfnB1 CYS 20 HB2 0.41 -0.05 0.02 -0.04 2.97 3.30 1dfnB1 CYS 20 HB3 0.18 0.05 0.02 -0.04 2.97 3.17 1dfnB1 ILE 21 H -0.06 0.21 0.13 -0.55 8.25 7.98 1dfnB1 ILE 21 HA -0.26 0.37 0.94 -0.75 4.18 4.48 1dfnB1 ILE 21 HB -0.09 -0.02 0.10 -0.04 1.89 1.84 1dfnB1 ILE 21 HG12 -0.08 0.06 -0.18 -0.04 1.49 1.24 1dfnB1 ILE 21 HG13 -0.06 -0.07 -0.34 -0.04 1.21 0.70 1dfnB1 ILE 21 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.58 1dfnB1 ILE 21 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.73 1dfnB1 TYR 22 H -0.52 0.78 0.17 -0.55 8.29 8.17 1dfnB1 TYR 22 HA -0.22 0.07 0.75 -0.75 4.56 4.40 1dfnB1 TYR 22 HB2 -0.32 0.04 -0.18 -0.04 3.06 2.55 1dfnB1 TYR 22 HB3 -1.49 0.02 -0.05 -0.04 2.98 1.42 1dfnB1 TYR 22 HD2 -0.05 0.01 -0.04 -0.04 7.15 7.03 1dfnB1 TYR 22 HE2 0.12 0.01 -0.04 -0.04 6.85 6.90 1dfnB1 GLN 23 H -0.49 0.17 0.10 -0.55 8.47 7.71 1dfnB1 GLN 23 HA -0.32 0.04 0.36 -0.75 4.36 3.68 1dfnB1 GLN 23 HB2 -0.78 0.09 -0.27 -0.04 2.15 1.16 1dfnB1 GLN 23 HB3 -0.33 0.04 0.18 -0.04 2.02 1.88 1dfnB1 GLN 23 HG2 -1.35 -0.06 0.01 -0.04 2.40 0.96 1dfnB1 GLN 23 HG3 -0.72 0.04 -0.02 -0.04 2.39 1.65 1dfnB1 GLN 23 HE21 -0.12 0.01 0.02 -0.04 6.97 6.84 1dfnB1 GLN 23 HE22 -0.17 0.02 0.04 -0.04 7.69 7.53 1dfnB1 GLY 24 H -0.21 0.05 -0.19 -0.55 8.43 7.54 1dfnB1 GLY 24 HA2 -0.13 -0.03 0.26 -0.51 4.01 3.61 1dfnB1 GLY 24 HA3 -0.12 0.08 0.39 -0.51 4.01 3.85 1dfnB1 ARG 25 H -0.30 0.67 -0.49 -0.55 8.46 7.80 1dfnB1 ARG 25 HA -0.12 0.10 0.76 -0.75 4.34 4.32 1dfnB1 ARG 25 HB2 -0.46 0.13 0.08 -0.04 1.90 1.61 1dfnB1 ARG 25 HB3 -0.16 -0.03 -0.07 -0.04 1.80 1.50 1dfnB1 ARG 25 HG2 0.08 -0.04 -0.02 -0.04 1.67 1.66 1dfnB1 ARG 25 HG3 -0.05 0.09 -0.06 -0.04 1.67 1.61 1dfnB1 ARG 25 HD2 0.26 -0.01 -0.04 -0.04 3.22 3.40 1dfnB1 ARG 25 HD3 0.36 -0.05 -0.03 -0.04 3.22 3.45 1dfnB1 LEU 26 H -0.10 0.21 0.17 -0.55 8.37 8.11 1dfnB1 LEU 26 HA -0.21 0.25 0.97 -0.75 4.35 4.61 1dfnB1 LEU 26 HB2 0.00 -0.01 0.15 -0.04 1.64 1.74 1dfnB1 LEU 26 HB3 0.00 0.03 -0.02 -0.04 1.64 1.60 1dfnB1 LEU 26 HG -0.07 0.01 -0.16 -0.04 1.64 1.38 1dfnB1 LEU 26 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1dfnB1 LEU 26 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.64 1dfnB1 TRP 27 H 0.01 0.76 0.34 -0.55 7.97 8.54 1dfnB1 TRP 27 HA 0.06 0.17 0.76 -0.75 4.62 4.86 1dfnB1 TRP 27 HB2 0.09 -0.07 0.04 -0.04 3.23 3.24 1dfnB1 TRP 27 HB3 0.08 0.02 -0.09 -0.04 3.23 3.20 1dfnB1 TRP 27 HD1 0.06 0.15 -0.24 -0.04 7.22 7.14 1dfnB1 TRP 27 HE1 0.08 0.01 -0.14 -0.04 10.20 10.11 1dfnB1 TRP 27 HE3 0.07 -0.05 -0.14 -0.04 7.59 7.42 1dfnB1 TRP 27 HZ2 0.18 0.01 -0.08 -0.04 7.44 7.51 1dfnB1 TRP 27 HZ3 -0.13 -0.01 -0.11 -0.04 7.13 6.84 1dfnB1 TRP 27 HH2 -0.35 -0.01 -0.08 -0.04 7.19 6.71 1dfnB1 ALA 28 H 0.25 0.53 0.24 -0.55 8.40 8.86 1dfnB1 ALA 28 HA 0.17 0.16 0.65 -0.75 4.34 4.57 1dfnB1 ALA 28 HB3 0.10 0.02 0.02 -0.04 1.41 1.50 1dfnB1 PHE 29 H 0.26 0.65 0.14 -0.55 8.34 8.83 1dfnB1 PHE 29 HA 0.11 0.16 0.52 -0.75 4.62 4.66 1dfnB1 PHE 29 HB2 0.10 -0.01 -0.41 -0.04 3.15 2.78 1dfnB1 PHE 29 HB3 0.09 -0.16 -0.10 -0.04 3.06 2.85 1dfnB1 PHE 29 HD2 0.09 -0.03 -0.30 -0.04 7.28 7.01 1dfnB1 PHE 29 HE2 -0.02 0.03 -0.23 -0.04 7.38 7.13 1dfnB1 PHE 29 HZ -0.06 0.03 -0.14 -0.04 7.32 7.12 1dfnB1 CYS 30 H -0.17 0.83 0.24 -0.55 8.50 8.84 1dfnB1 CYS 30 HA -0.05 0.24 0.99 -0.75 4.58 5.01 1dfnB1 CYS 30 HB2 -0.02 0.09 0.07 -0.04 2.97 3.07 1dfnB1 CYS 30 HB3 -0.02 0.00 -0.17 -0.04 2.97 2.74 1dfnB1 CYS 31 H 0.10 0.69 0.28 -0.55 8.50 9.02 1dfnB1 CYS 31 HA -0.11 0.39 0.70 -0.75 4.58 4.81 1dfnB1 CYS 31 HB2 0.14 0.00 0.03 -0.04 2.97 3.10 1dfnB1 CYS 31 HB3 -0.09 0.09 -0.05 -0.04 2.97 2.87