============================================================================= 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 0.840 124.548 -1.034 -12.779 -99.200 -91.000 TYR 13 0.840 124.231 -4.076 5.982 -99.200 -91.000 TRP 20 1.040 124.954 -4.925 0.195 -99.200 -91.000 TRP6 20 1.020 126.395 -3.175 -0.385 -99.200 -91.000 PHE 26 1.000 134.936 -4.109 7.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rfoA9 GLY 1 HA2 -0.39 -0.05 0.16 -0.51 4.01 3.21 1rfoA9 GLY 1 HA3 -0.15 -0.02 0.15 -0.51 4.01 3.47 1rfoA9 TYR 2 H -0.08 0.15 0.12 -0.55 8.29 7.92 1rfoA9 TYR 2 HA 0.02 0.17 0.83 -0.75 4.56 4.83 1rfoA9 TYR 2 HB2 0.03 -0.01 -0.05 -0.04 3.06 2.99 1rfoA9 TYR 2 HB3 0.04 -0.01 0.10 -0.04 2.98 3.07 1rfoA9 TYR 2 HD2 0.02 0.04 -0.03 -0.04 7.15 7.14 1rfoA9 TYR 2 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.77 1rfoA9 ILE 3 H 0.20 0.10 0.12 -0.55 8.25 8.11 1rfoA9 ILE 3 HA 0.04 0.16 0.67 -0.75 4.18 4.29 1rfoA9 ILE 3 HB 0.08 0.20 -0.09 -0.04 1.89 2.04 1rfoA9 ILE 3 HG12 0.16 -0.06 0.08 -0.04 1.49 1.62 1rfoA9 ILE 3 HG13 0.32 0.00 -0.14 -0.04 1.21 1.35 1rfoA9 ILE 3 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 1rfoA9 ILE 3 HD13 0.22 -0.00 -0.07 -0.04 0.88 0.99 1rfoA9 PRO 4 HA 0.14 0.07 0.59 -0.51 4.44 4.73 1rfoA9 PRO 4 HB2 0.13 0.11 0.01 -0.04 2.28 2.49 1rfoA9 PRO 4 HB3 0.08 0.00 0.09 -0.04 2.02 2.15 1rfoA9 PRO 4 HG2 0.02 0.09 0.08 -0.04 2.03 2.18 1rfoA9 PRO 4 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1rfoA9 PRO 4 HD2 -0.04 0.09 0.13 -0.04 3.68 3.81 1rfoA9 PRO 4 HD3 -0.00 0.12 0.24 -0.04 3.65 3.97 1rfoA9 GLU 5 H 0.13 0.07 0.13 -0.55 8.60 8.38 1rfoA9 GLU 5 HA 0.07 0.01 0.37 -0.75 4.29 3.98 1rfoA9 GLU 5 HB2 0.01 -0.00 0.11 -0.04 2.09 2.16 1rfoA9 GLU 5 HB3 0.03 -0.04 0.10 -0.04 1.99 2.03 1rfoA9 GLU 5 HG2 -0.04 -0.05 -0.10 -0.04 2.34 2.11 1rfoA9 GLU 5 HG3 -0.14 0.23 -0.10 -0.04 2.34 2.30 1rfoA9 ALA 6 H -0.54 0.05 0.14 -0.55 8.40 7.50 1rfoA9 ALA 6 HA -0.34 0.14 0.60 -0.75 4.34 3.99 1rfoA9 ALA 6 HB3 -1.66 -0.00 0.06 -0.04 1.41 -0.24 1rfoA9 PRO 7 HA -0.03 0.05 0.34 -0.51 4.44 4.29 1rfoA9 PRO 7 HB2 0.24 -0.05 -0.06 -0.04 2.28 2.37 1rfoA9 PRO 7 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 1rfoA9 PRO 7 HG2 -0.26 0.04 0.05 -0.04 2.03 1.82 1rfoA9 PRO 7 HG3 -0.09 0.08 0.09 -0.04 2.03 2.06 1rfoA9 PRO 7 HD2 -1.14 0.06 0.15 -0.04 3.68 2.71 1rfoA9 PRO 7 HD3 -0.25 0.18 0.23 -0.04 3.65 3.77 1rfoA9 ARG 8 H 0.01 0.17 0.08 -0.55 8.46 8.17 1rfoA9 ARG 8 HA 0.00 0.15 0.93 -0.75 4.34 4.67 1rfoA9 ARG 8 HB2 -0.01 0.00 0.23 -0.04 1.90 2.09 1rfoA9 ARG 8 HB3 -0.01 -0.00 0.12 -0.04 1.80 1.86 1rfoA9 ARG 8 HG2 -0.04 0.08 -0.08 -0.04 1.67 1.58 1rfoA9 ARG 8 HG3 -0.03 0.04 -0.06 -0.04 1.67 1.58 1rfoA9 ARG 8 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 1rfoA9 ARG 8 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 1rfoA9 ASP 9 H 0.04 0.23 -0.02 -0.55 8.40 8.10 1rfoA9 ASP 9 HA 0.01 0.25 0.81 -0.75 4.63 4.95 1rfoA9 ASP 9 HB2 0.02 0.04 0.14 -0.04 2.71 2.86 1rfoA9 ASP 9 HB3 0.04 0.04 -0.09 -0.04 2.70 2.65 1rfoA9 GLY 10 H -0.02 0.10 0.04 -0.55 8.43 8.01 1rfoA9 GLY 10 HA2 -0.04 0.03 0.29 -0.51 4.01 3.79 1rfoA9 GLY 10 HA3 -0.03 0.15 0.52 -0.51 4.01 4.14 1rfoA9 GLN 11 H -0.07 -0.05 -0.23 -0.55 8.47 7.56 1rfoA9 GLN 11 HA -0.12 0.20 0.92 -0.75 4.36 4.61 1rfoA9 GLN 11 HB2 -0.30 -0.02 -0.09 -0.04 2.15 1.70 1rfoA9 GLN 11 HB3 -0.20 -0.03 0.05 -0.04 2.02 1.81 1rfoA9 GLN 11 HG2 -0.06 0.12 -0.38 -0.04 2.40 2.04 1rfoA9 GLN 11 HG3 -0.05 -0.01 -0.24 -0.04 2.39 2.05 1rfoA9 GLN 11 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 1rfoA9 GLN 11 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 1rfoA9 ALA 12 H -0.17 0.12 0.16 -0.55 8.40 7.97 1rfoA9 ALA 12 HA -0.16 0.16 0.72 -0.75 4.34 4.30 1rfoA9 ALA 12 HB3 -0.06 0.01 0.08 -0.04 1.41 1.39 1rfoA9 TYR 13 H -0.03 0.23 0.22 -0.55 8.29 8.16 1rfoA9 TYR 13 HA 0.16 0.27 0.83 -0.75 4.56 5.06 1rfoA9 TYR 13 HB2 -0.18 0.00 0.00 -0.04 3.06 2.84 1rfoA9 TYR 13 HB3 0.55 -0.00 -0.08 -0.04 2.98 3.41 1rfoA9 TYR 13 HD2 -0.00 -0.05 -0.50 -0.04 7.15 6.56 1rfoA9 TYR 13 HE2 0.03 0.00 -0.10 -0.04 6.85 6.74 1rfoA9 VAL 14 H 0.46 0.74 0.40 -0.55 8.24 9.28 1rfoA9 VAL 14 HA 0.27 0.20 0.98 -0.75 4.13 4.83 1rfoA9 VAL 14 HB -0.10 0.02 0.01 -0.04 2.12 2.00 1rfoA9 VAL 14 HG13 0.14 0.17 -0.09 -0.04 0.97 1.15 1rfoA9 VAL 14 HG23 -0.26 0.03 -0.19 -0.04 0.95 0.48 1rfoA9 ARG 15 H 0.09 0.17 0.12 -0.55 8.46 8.29 1rfoA9 ARG 15 HA -0.51 0.36 1.05 -0.75 4.34 4.49 1rfoA9 ARG 15 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 1rfoA9 ARG 15 HB3 -0.16 -0.01 0.14 -0.04 1.80 1.72 1rfoA9 ARG 15 HG2 -1.46 0.03 -0.12 -0.04 1.67 0.08 1rfoA9 ARG 15 HG3 -0.42 -0.03 -0.08 -0.04 1.67 1.11 1rfoA9 ARG 15 HD2 -0.75 0.04 -0.06 -0.04 3.22 2.41 1rfoA9 ARG 15 HD3 -2.46 0.04 -0.32 -0.04 3.22 0.44 1rfoA9 LYS 16 H -0.19 0.68 0.21 -0.55 8.42 8.57 1rfoA9 LYS 16 HA -0.07 0.11 0.85 -0.75 4.32 4.45 1rfoA9 LYS 16 HB2 0.03 0.05 -0.03 -0.04 1.87 1.87 1rfoA9 LYS 16 HB3 0.06 -0.01 -0.08 -0.04 1.79 1.72 1rfoA9 LYS 16 HG2 0.02 0.02 -0.39 -0.04 1.46 1.06 1rfoA9 LYS 16 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.30 1rfoA9 LYS 16 HD2 0.26 0.00 -0.08 -0.04 1.69 1.83 1rfoA9 LYS 16 HD3 0.14 -0.01 -0.09 -0.04 1.68 1.68 1rfoA9 LYS 16 HE2 0.05 0.00 -0.08 -0.04 2.99 2.91 1rfoA9 LYS 16 HE3 0.10 0.01 -0.06 -0.04 2.99 3.00 1rfoA9 ASP 17 H -0.06 0.18 0.12 -0.55 8.40 8.09 1rfoA9 ASP 17 HA -0.06 0.05 0.33 -0.75 4.63 4.19 1rfoA9 ASP 17 HB2 -0.02 -0.02 -0.44 -0.04 2.71 2.19 1rfoA9 ASP 17 HB3 -0.04 0.05 0.26 -0.04 2.70 2.94 1rfoA9 GLY 18 H -0.15 0.04 -0.21 -0.55 8.43 7.56 1rfoA9 GLY 18 HA2 -0.21 -0.00 0.23 -0.51 4.01 3.52 1rfoA9 GLY 18 HA3 -0.13 0.07 0.36 -0.51 4.01 3.81 1rfoA9 GLU 19 H -0.25 0.29 -0.55 -0.55 8.60 7.55 1rfoA9 GLU 19 HA -0.29 0.19 0.89 -0.75 4.29 4.33 1rfoA9 GLU 19 HB2 -0.07 0.02 -0.08 -0.04 2.09 1.92 1rfoA9 GLU 19 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.88 1rfoA9 GLU 19 HG2 -0.09 0.11 -0.39 -0.04 2.34 1.93 1rfoA9 GLU 19 HG3 -0.07 0.23 -0.13 -0.04 2.34 2.33 1rfoA9 TRP 20 H -0.07 0.17 0.13 -0.55 7.97 7.65 1rfoA9 TRP 20 HA 0.02 0.38 0.91 -0.75 4.62 5.18 1rfoA9 TRP 20 HB2 -0.52 -0.01 0.18 -0.04 3.23 2.84 1rfoA9 TRP 20 HB3 -0.43 -0.06 -0.02 -0.04 3.23 2.69 1rfoA9 TRP 20 HD1 -0.14 0.04 -0.11 -0.04 7.22 6.97 1rfoA9 TRP 20 HE1 -0.03 0.98 -0.10 -0.04 10.20 11.00 1rfoA9 TRP 20 HE3 0.11 0.04 -0.44 -0.04 7.59 7.26 1rfoA9 TRP 20 HZ2 0.00 0.04 -0.16 -0.04 7.44 7.28 1rfoA9 TRP 20 HZ3 0.04 -0.05 -0.32 -0.04 7.13 6.75 1rfoA9 TRP 20 HH2 0.01 -0.02 -0.09 -0.04 7.19 7.05 1rfoA9 VAL 21 H 0.38 0.67 0.37 -0.55 8.24 9.11 1rfoA9 VAL 21 HA 0.34 0.17 0.97 -0.75 4.13 4.86 1rfoA9 VAL 21 HB 0.45 -0.04 -0.03 -0.04 2.12 2.46 1rfoA9 VAL 21 HG13 0.19 0.03 -0.02 -0.04 0.97 1.13 1rfoA9 VAL 21 HG23 0.16 0.00 -0.18 -0.04 0.95 0.89 1rfoA9 LEU 22 H 0.30 0.17 0.16 -0.55 8.37 8.46 1rfoA9 LEU 22 HA -0.07 0.30 0.58 -0.75 4.35 4.41 1rfoA9 LEU 22 HB2 0.12 0.04 0.21 -0.04 1.64 1.96 1rfoA9 LEU 22 HB3 0.04 -0.13 0.05 -0.04 1.64 1.55 1rfoA9 LEU 22 HG 0.02 0.04 0.02 -0.04 1.64 1.68 1rfoA9 LEU 22 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1rfoA9 LEU 22 HD23 -0.39 -0.02 0.01 -0.04 0.89 0.45 1rfoA9 LEU 23 H 0.01 0.84 0.34 -0.55 8.37 9.01 1rfoA9 LEU 23 HA 0.25 0.09 0.34 -0.75 4.35 4.28 1rfoA9 LEU 23 HB2 0.04 0.04 -0.12 -0.04 1.64 1.56 1rfoA9 LEU 23 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 1rfoA9 LEU 23 HG 0.04 0.00 -0.26 -0.04 1.64 1.39 1rfoA9 LEU 23 HD13 0.06 -0.01 0.00 -0.04 0.93 0.95 1rfoA9 LEU 23 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 1rfoA9 SER 24 H 0.04 0.11 -0.17 -0.55 8.46 7.88 1rfoA9 SER 24 HA 0.05 0.10 0.41 -0.75 4.49 4.30 1rfoA9 SER 24 HB2 0.01 -0.02 0.02 -0.04 3.95 3.91 1rfoA9 SER 24 HB3 0.01 0.10 0.07 -0.04 3.93 4.06 1rfoA9 THR 25 H 0.09 0.32 -0.59 -0.55 8.28 7.56 1rfoA9 THR 25 HA -0.07 0.08 0.38 -0.75 4.39 4.03 1rfoA9 THR 25 HB -0.10 0.24 0.04 -0.04 4.32 4.46 1rfoA9 THR 25 HG23 -0.33 -0.01 -0.01 -0.04 1.22 0.83 1rfoA9 PHE 26 H 0.21 0.35 -0.52 -0.55 8.34 7.82 1rfoA9 PHE 26 HA 0.02 0.11 0.69 -0.75 4.62 4.68 1rfoA9 PHE 26 HB2 0.02 0.19 0.12 -0.04 3.15 3.44 1rfoA9 PHE 26 HB3 0.02 -0.06 0.04 -0.04 3.06 3.02 1rfoA9 PHE 26 HD2 0.03 0.04 -0.02 -0.04 7.28 7.29 1rfoA9 PHE 26 HE2 0.05 -0.03 -0.13 -0.04 7.38 7.23 1rfoA9 PHE 26 HZ 0.03 -0.03 -0.10 -0.04 7.32 7.18 1rfoA9 LEU 27 H 0.10 0.21 -0.21 -0.55 8.37 7.92 1rfoA9 LEU 27 HA 0.07 0.23 0.70 -0.75 4.35 4.59 1rfoA9 LEU 27 HB2 0.04 -0.00 0.07 -0.04 1.64 1.70 1rfoA9 LEU 27 HB3 0.04 0.00 0.02 -0.04 1.64 1.67 1rfoA9 LEU 27 HG 0.11 0.15 0.01 -0.04 1.64 1.87 1rfoA9 LEU 27 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1rfoA9 LEU 27 HD23 0.07 0.01 -0.13 -0.04 0.89 0.80