============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 2 0.840 125.139 -0.885 -12.565 -99.200 -91.000 TYR 13 0.840 124.490 -4.352 5.986 -99.200 -91.000 TRP 20 1.040 124.920 -4.792 0.187 -99.200 -91.000 TRP6 20 1.020 126.355 -3.014 -0.359 -99.200 -91.000 PHE 26 1.000 134.667 -4.455 7.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rfoA7 GLY 1 HA2 -0.02 -0.07 0.17 -0.51 4.01 3.58 1rfoA7 GLY 1 HA3 0.03 -0.01 0.14 -0.51 4.01 3.66 1rfoA7 TYR 2 H 0.08 0.08 0.10 -0.55 8.29 8.00 1rfoA7 TYR 2 HA 0.01 0.19 0.91 -0.75 4.56 4.92 1rfoA7 TYR 2 HB2 0.02 -0.03 0.03 -0.04 3.06 3.05 1rfoA7 TYR 2 HB3 0.04 0.04 0.08 -0.04 2.98 3.10 1rfoA7 TYR 2 HD2 0.02 0.08 -0.47 -0.04 7.15 6.74 1rfoA7 TYR 2 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1rfoA7 ILE 3 H 0.11 0.08 0.12 -0.55 8.25 8.02 1rfoA7 ILE 3 HA 0.03 0.18 0.66 -0.75 4.18 4.29 1rfoA7 ILE 3 HB 0.05 0.18 -0.13 -0.04 1.89 1.94 1rfoA7 ILE 3 HG12 0.01 -0.00 0.03 -0.04 1.49 1.49 1rfoA7 ILE 3 HG13 0.13 -0.05 0.02 -0.04 1.21 1.27 1rfoA7 ILE 3 HG23 -0.21 -0.00 -0.06 -0.04 0.93 0.62 1rfoA7 ILE 3 HD13 0.14 0.00 -0.09 -0.04 0.88 0.89 1rfoA7 PRO 4 HA 0.14 0.06 0.64 -0.51 4.44 4.76 1rfoA7 PRO 4 HB2 0.12 0.10 0.01 -0.04 2.28 2.47 1rfoA7 PRO 4 HB3 0.07 0.00 0.07 -0.04 2.02 2.13 1rfoA7 PRO 4 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 1rfoA7 PRO 4 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1rfoA7 PRO 4 HD2 -0.06 0.08 0.13 -0.04 3.68 3.80 1rfoA7 PRO 4 HD3 -0.01 0.13 0.24 -0.04 3.65 3.97 1rfoA7 GLU 5 H 0.13 0.07 0.14 -0.55 8.60 8.39 1rfoA7 GLU 5 HA 0.08 -0.01 0.33 -0.75 4.29 3.93 1rfoA7 GLU 5 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 1rfoA7 GLU 5 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 1rfoA7 GLU 5 HG2 -0.03 -0.06 -0.09 -0.04 2.34 2.12 1rfoA7 GLU 5 HG3 -0.11 0.33 -0.19 -0.04 2.34 2.33 1rfoA7 ALA 6 H -0.50 0.04 0.13 -0.55 8.40 7.53 1rfoA7 ALA 6 HA -0.31 0.15 0.61 -0.75 4.34 4.03 1rfoA7 ALA 6 HB3 -1.52 0.00 0.06 -0.04 1.41 -0.10 1rfoA7 PRO 7 HA -0.04 0.06 0.37 -0.51 4.44 4.32 1rfoA7 PRO 7 HB2 0.20 -0.08 -0.02 -0.04 2.28 2.34 1rfoA7 PRO 7 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 1rfoA7 PRO 7 HG2 -0.20 0.03 0.06 -0.04 2.03 1.87 1rfoA7 PRO 7 HG3 -0.10 0.08 0.09 -0.04 2.03 2.06 1rfoA7 PRO 7 HD2 -1.01 0.07 0.15 -0.04 3.68 2.85 1rfoA7 PRO 7 HD3 -0.31 0.18 0.23 -0.04 3.65 3.71 1rfoA7 ARG 8 H -0.00 0.17 0.08 -0.55 8.46 8.16 1rfoA7 ARG 8 HA -0.02 0.20 0.94 -0.75 4.34 4.71 1rfoA7 ARG 8 HB2 -0.01 0.00 0.20 -0.04 1.90 2.05 1rfoA7 ARG 8 HB3 -0.02 -0.00 0.19 -0.04 1.80 1.93 1rfoA7 ARG 8 HG2 -0.06 0.04 -0.05 -0.04 1.67 1.56 1rfoA7 ARG 8 HG3 -0.05 0.10 -0.10 -0.04 1.67 1.58 1rfoA7 ARG 8 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1rfoA7 ARG 8 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 1rfoA7 ASP 9 H 0.04 0.23 -0.24 -0.55 8.40 7.89 1rfoA7 ASP 9 HA 0.01 0.25 0.81 -0.75 4.63 4.95 1rfoA7 ASP 9 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 1rfoA7 ASP 9 HB3 0.03 0.01 -0.04 -0.04 2.70 2.67 1rfoA7 GLY 10 H -0.01 0.12 -0.14 -0.55 8.43 7.85 1rfoA7 GLY 10 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 1rfoA7 GLY 10 HA3 -0.02 0.13 0.49 -0.51 4.01 4.10 1rfoA7 GLN 11 H -0.02 -0.05 -0.25 -0.55 8.47 7.61 1rfoA7 GLN 11 HA -0.11 0.21 0.95 -0.75 4.36 4.66 1rfoA7 GLN 11 HB2 -0.12 -0.04 -0.04 -0.04 2.15 1.91 1rfoA7 GLN 11 HB3 -0.32 -0.01 -0.02 -0.04 2.02 1.63 1rfoA7 GLN 11 HG2 -0.03 0.10 -0.31 -0.04 2.40 2.11 1rfoA7 GLN 11 HG3 -0.02 0.00 -0.07 -0.04 2.39 2.26 1rfoA7 GLN 11 HE21 -0.06 0.18 -0.04 -0.04 6.97 7.01 1rfoA7 GLN 11 HE22 -0.05 -0.02 0.02 -0.04 7.69 7.60 1rfoA7 ALA 12 H -0.18 0.12 0.17 -0.55 8.40 7.96 1rfoA7 ALA 12 HA -0.13 0.19 0.77 -0.75 4.34 4.41 1rfoA7 ALA 12 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 1rfoA7 TYR 13 H -0.01 0.24 0.20 -0.55 8.29 8.16 1rfoA7 TYR 13 HA 0.17 0.28 0.88 -0.75 4.56 5.13 1rfoA7 TYR 13 HB2 -0.19 0.00 0.00 -0.04 3.06 2.83 1rfoA7 TYR 13 HB3 0.61 0.05 -0.11 -0.04 2.98 3.48 1rfoA7 TYR 13 HD2 0.03 -0.04 -0.67 -0.04 7.15 6.44 1rfoA7 TYR 13 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 1rfoA7 VAL 14 H 0.43 0.77 0.36 -0.55 8.24 9.25 1rfoA7 VAL 14 HA 0.20 0.15 0.83 -0.75 4.13 4.56 1rfoA7 VAL 14 HB -0.10 0.02 -0.15 -0.04 2.12 1.85 1rfoA7 VAL 14 HG13 -0.32 0.02 -0.00 -0.04 0.97 0.62 1rfoA7 VAL 14 HG23 0.04 -0.05 -0.11 -0.04 0.95 0.79 1rfoA7 ARG 15 H 0.07 0.17 0.15 -0.55 8.46 8.29 1rfoA7 ARG 15 HA -0.49 0.36 1.10 -0.75 4.34 4.55 1rfoA7 ARG 15 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1rfoA7 ARG 15 HB3 -0.19 -0.01 0.09 -0.04 1.80 1.65 1rfoA7 ARG 15 HG2 -2.00 0.02 -0.13 -0.04 1.67 -0.48 1rfoA7 ARG 15 HG3 -0.43 0.00 -0.06 -0.04 1.67 1.14 1rfoA7 ARG 15 HD2 -1.21 0.25 -0.05 -0.04 3.22 2.17 1rfoA7 ARG 15 HD3 -1.53 0.06 -0.23 -0.04 3.22 1.48 1rfoA7 LYS 16 H -0.24 0.66 0.22 -0.55 8.42 8.51 1rfoA7 LYS 16 HA -0.08 0.08 0.70 -0.75 4.32 4.26 1rfoA7 LYS 16 HB2 0.02 0.02 0.02 -0.04 1.87 1.88 1rfoA7 LYS 16 HB3 0.01 -0.01 -0.34 -0.04 1.79 1.40 1rfoA7 LYS 16 HG2 0.07 0.02 -0.05 -0.04 1.46 1.45 1rfoA7 LYS 16 HG3 0.02 0.02 -0.34 -0.04 1.46 1.12 1rfoA7 LYS 16 HD2 0.30 0.00 -0.10 -0.04 1.69 1.85 1rfoA7 LYS 16 HD3 0.17 -0.01 -0.10 -0.04 1.68 1.70 1rfoA7 LYS 16 HE2 0.09 0.00 -0.07 -0.04 2.99 2.98 1rfoA7 LYS 16 HE3 0.10 0.01 -0.07 -0.04 2.99 3.00 1rfoA7 ASP 17 H -0.07 0.19 0.12 -0.55 8.40 8.09 1rfoA7 ASP 17 HA -0.06 0.05 0.33 -0.75 4.63 4.20 1rfoA7 ASP 17 HB2 -0.02 -0.03 -0.44 -0.04 2.71 2.17 1rfoA7 ASP 17 HB3 -0.04 0.06 0.25 -0.04 2.70 2.93 1rfoA7 GLY 18 H -0.15 0.02 -0.23 -0.55 8.43 7.53 1rfoA7 GLY 18 HA2 -0.22 -0.00 0.23 -0.51 4.01 3.51 1rfoA7 GLY 18 HA3 -0.13 0.07 0.36 -0.51 4.01 3.81 1rfoA7 GLU 19 H -0.24 0.35 -0.48 -0.55 8.60 7.68 1rfoA7 GLU 19 HA -0.29 0.20 0.92 -0.75 4.29 4.37 1rfoA7 GLU 19 HB2 -0.05 -0.04 -0.16 -0.04 2.09 1.80 1rfoA7 GLU 19 HB3 -0.07 -0.02 0.06 -0.04 1.99 1.92 1rfoA7 GLU 19 HG2 -0.05 -0.04 -0.09 -0.04 2.34 2.11 1rfoA7 GLU 19 HG3 -0.10 0.16 -0.37 -0.04 2.34 1.99 1rfoA7 TRP 20 H -0.06 0.18 0.12 -0.55 7.97 7.66 1rfoA7 TRP 20 HA 0.03 0.41 0.96 -0.75 4.62 5.26 1rfoA7 TRP 20 HB2 -0.56 -0.01 0.18 -0.04 3.23 2.80 1rfoA7 TRP 20 HB3 -0.54 -0.06 -0.03 -0.04 3.23 2.57 1rfoA7 TRP 20 HD1 -0.15 0.04 -0.09 -0.04 7.22 6.97 1rfoA7 TRP 20 HE1 -0.04 1.01 -0.04 -0.04 10.20 11.08 1rfoA7 TRP 20 HE3 0.12 0.05 -0.47 -0.04 7.59 7.25 1rfoA7 TRP 20 HZ2 -0.01 0.01 -0.18 -0.04 7.44 7.22 1rfoA7 TRP 20 HZ3 0.03 -0.03 -0.32 -0.04 7.13 6.77 1rfoA7 TRP 20 HH2 -0.01 -0.02 -0.10 -0.04 7.19 7.03 1rfoA7 VAL 21 H 0.41 0.56 0.29 -0.55 8.24 8.95 1rfoA7 VAL 21 HA 0.40 0.15 0.94 -0.75 4.13 4.87 1rfoA7 VAL 21 HB 0.50 -0.03 -0.02 -0.04 2.12 2.53 1rfoA7 VAL 21 HG13 0.18 0.03 -0.02 -0.04 0.97 1.12 1rfoA7 VAL 21 HG23 0.18 0.00 -0.18 -0.04 0.95 0.91 1rfoA7 LEU 22 H 0.29 0.16 0.16 -0.55 8.37 8.43 1rfoA7 LEU 22 HA -0.31 0.32 0.56 -0.75 4.35 4.17 1rfoA7 LEU 22 HB2 0.06 0.05 0.20 -0.04 1.64 1.91 1rfoA7 LEU 22 HB3 -0.00 -0.15 0.04 -0.04 1.64 1.48 1rfoA7 LEU 22 HG -0.24 0.05 0.02 -0.04 1.64 1.43 1rfoA7 LEU 22 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1rfoA7 LEU 22 HD23 -0.35 -0.03 0.09 -0.04 0.89 0.55 1rfoA7 LEU 23 H -0.06 0.96 0.36 -0.55 8.37 9.08 1rfoA7 LEU 23 HA 0.21 0.11 0.34 -0.75 4.35 4.25 1rfoA7 LEU 23 HB2 0.02 0.03 -0.16 -0.04 1.64 1.49 1rfoA7 LEU 23 HB3 -0.01 -0.07 0.08 -0.04 1.64 1.60 1rfoA7 LEU 23 HG 0.03 -0.00 -0.23 -0.04 1.64 1.40 1rfoA7 LEU 23 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1rfoA7 LEU 23 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1rfoA7 SER 24 H 0.01 0.13 -0.11 -0.55 8.46 7.94 1rfoA7 SER 24 HA 0.04 0.11 0.38 -0.75 4.49 4.27 1rfoA7 SER 24 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 1rfoA7 SER 24 HB3 -0.01 0.06 -0.05 -0.04 3.93 3.89 1rfoA7 THR 25 H 0.08 0.31 -0.68 -0.55 8.28 7.44 1rfoA7 THR 25 HA -0.06 0.07 0.41 -0.75 4.39 4.06 1rfoA7 THR 25 HB -0.09 0.29 0.05 -0.04 4.32 4.53 1rfoA7 THR 25 HG23 -0.30 -0.01 -0.00 -0.04 1.22 0.87 1rfoA7 PHE 26 H 0.22 0.40 -0.50 -0.55 8.34 7.91 1rfoA7 PHE 26 HA 0.01 0.12 0.64 -0.75 4.62 4.64 1rfoA7 PHE 26 HB2 0.02 0.22 0.12 -0.04 3.15 3.47 1rfoA7 PHE 26 HB3 0.02 -0.04 0.10 -0.04 3.06 3.09 1rfoA7 PHE 26 HD2 0.03 0.06 -0.01 -0.04 7.28 7.31 1rfoA7 PHE 26 HE2 0.05 -0.03 -0.13 -0.04 7.38 7.22 1rfoA7 PHE 26 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.19 1rfoA7 LEU 27 H 0.07 0.25 -0.48 -0.55 8.37 7.67 1rfoA7 LEU 27 HA 0.06 0.20 0.68 -0.75 4.35 4.54 1rfoA7 LEU 27 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 1rfoA7 LEU 27 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 1rfoA7 LEU 27 HG 0.06 -0.07 -0.14 -0.04 1.64 1.44 1rfoA7 LEU 27 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1rfoA7 LEU 27 HD23 0.10 0.03 -0.33 -0.04 0.89 0.64