============================================================================= 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 0.840 125.266 -1.113 -12.642 -99.200 -91.000 TYR 13 0.840 124.471 -4.173 5.831 -99.200 -91.000 TRP 20 1.040 124.975 -4.606 0.082 -99.200 -91.000 TRP6 20 1.020 126.525 -2.935 -0.465 -99.200 -91.000 PHE 26 1.000 134.760 -4.261 7.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rfoA1 GLY 1 HA2 0.05 -0.01 0.15 -0.51 4.01 3.68 1rfoA1 GLY 1 HA3 0.08 -0.05 0.20 -0.51 4.01 3.74 1rfoA1 TYR 2 H 0.13 0.14 0.09 -0.55 8.29 8.09 1rfoA1 TYR 2 HA 0.01 0.14 0.84 -0.75 4.56 4.80 1rfoA1 TYR 2 HB2 0.02 -0.02 0.03 -0.04 3.06 3.05 1rfoA1 TYR 2 HB3 0.04 0.04 0.06 -0.04 2.98 3.08 1rfoA1 TYR 2 HD2 0.02 0.00 -0.41 -0.04 7.15 6.72 1rfoA1 TYR 2 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1rfoA1 ILE 3 H 0.09 0.08 0.12 -0.55 8.25 8.00 1rfoA1 ILE 3 HA 0.00 0.17 0.64 -0.75 4.18 4.24 1rfoA1 ILE 3 HB -0.07 0.16 -0.08 -0.04 1.89 1.86 1rfoA1 ILE 3 HG12 0.05 -0.05 0.09 -0.04 1.49 1.53 1rfoA1 ILE 3 HG13 0.24 -0.01 -0.10 -0.04 1.21 1.30 1rfoA1 ILE 3 HG23 -0.19 -0.01 -0.09 -0.04 0.93 0.60 1rfoA1 ILE 3 HD13 0.15 -0.00 -0.07 -0.04 0.88 0.92 1rfoA1 PRO 4 HA 0.14 0.07 0.58 -0.51 4.44 4.71 1rfoA1 PRO 4 HB2 0.11 0.10 0.00 -0.04 2.28 2.45 1rfoA1 PRO 4 HB3 0.07 0.00 0.08 -0.04 2.02 2.13 1rfoA1 PRO 4 HG2 -0.01 0.07 0.07 -0.04 2.03 2.13 1rfoA1 PRO 4 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1rfoA1 PRO 4 HD2 -0.11 0.09 0.12 -0.04 3.68 3.73 1rfoA1 PRO 4 HD3 -0.04 0.14 0.24 -0.04 3.65 3.94 1rfoA1 GLU 5 H 0.14 0.07 0.13 -0.55 8.60 8.39 1rfoA1 GLU 5 HA 0.11 0.00 0.38 -0.75 4.29 4.03 1rfoA1 GLU 5 HB2 0.04 -0.00 0.11 -0.04 2.09 2.20 1rfoA1 GLU 5 HB3 0.05 -0.03 0.10 -0.04 1.99 2.06 1rfoA1 GLU 5 HG2 -0.01 -0.06 -0.08 -0.04 2.34 2.15 1rfoA1 GLU 5 HG3 -0.08 0.31 -0.18 -0.04 2.34 2.35 1rfoA1 ALA 6 H -0.44 0.06 0.14 -0.55 8.40 7.61 1rfoA1 ALA 6 HA -0.12 0.14 0.61 -0.75 4.34 4.22 1rfoA1 ALA 6 HB3 -1.32 0.00 0.06 -0.04 1.41 0.10 1rfoA1 PRO 7 HA -0.01 0.06 0.35 -0.51 4.44 4.33 1rfoA1 PRO 7 HB2 0.23 -0.08 -0.03 -0.04 2.28 2.36 1rfoA1 PRO 7 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 1rfoA1 PRO 7 HG2 -0.11 0.03 0.06 -0.04 2.03 1.97 1rfoA1 PRO 7 HG3 -0.06 0.09 0.09 -0.04 2.03 2.11 1rfoA1 PRO 7 HD2 -1.10 0.06 0.15 -0.04 3.68 2.76 1rfoA1 PRO 7 HD3 -0.24 0.19 0.23 -0.04 3.65 3.80 1rfoA1 ARG 8 H 0.02 0.17 0.08 -0.55 8.46 8.18 1rfoA1 ARG 8 HA 0.00 0.20 0.89 -0.75 4.34 4.68 1rfoA1 ARG 8 HB2 -0.00 0.00 0.17 -0.04 1.90 2.03 1rfoA1 ARG 8 HB3 -0.00 0.00 0.27 -0.04 1.80 2.03 1rfoA1 ARG 8 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.65 1rfoA1 ARG 8 HG3 -0.03 0.04 0.03 -0.04 1.67 1.67 1rfoA1 ARG 8 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1rfoA1 ARG 8 HD3 -0.05 0.03 -0.05 -0.04 3.22 3.11 1rfoA1 ASP 9 H 0.06 0.23 -0.29 -0.55 8.40 7.85 1rfoA1 ASP 9 HA 0.02 0.27 0.83 -0.75 4.63 4.99 1rfoA1 ASP 9 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 1rfoA1 ASP 9 HB3 0.04 0.01 -0.00 -0.04 2.70 2.71 1rfoA1 GLY 10 H -0.00 0.10 -0.26 -0.55 8.43 7.72 1rfoA1 GLY 10 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 1rfoA1 GLY 10 HA3 -0.02 0.14 0.50 -0.51 4.01 4.12 1rfoA1 GLN 11 H -0.04 -0.05 -0.24 -0.55 8.47 7.60 1rfoA1 GLN 11 HA -0.12 0.22 0.91 -0.75 4.36 4.62 1rfoA1 GLN 11 HB2 -0.11 -0.04 -0.07 -0.04 2.15 1.88 1rfoA1 GLN 11 HB3 -0.42 0.02 -0.10 -0.04 2.02 1.48 1rfoA1 GLN 11 HG2 -0.12 -0.07 0.05 -0.04 2.40 2.21 1rfoA1 GLN 11 HG3 -0.07 0.11 -0.11 -0.04 2.39 2.28 1rfoA1 GLN 11 HE21 -0.02 0.05 -0.05 -0.04 6.97 6.91 1rfoA1 GLN 11 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1rfoA1 ALA 12 H -0.21 0.10 0.17 -0.55 8.40 7.91 1rfoA1 ALA 12 HA -0.17 0.21 0.86 -0.75 4.34 4.48 1rfoA1 ALA 12 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 1rfoA1 TYR 13 H -0.07 0.25 0.19 -0.55 8.29 8.11 1rfoA1 TYR 13 HA 0.11 0.30 0.84 -0.75 4.56 5.05 1rfoA1 TYR 13 HB2 -0.30 0.02 0.01 -0.04 3.06 2.75 1rfoA1 TYR 13 HB3 0.53 0.02 -0.06 -0.04 2.98 3.43 1rfoA1 TYR 13 HD2 0.01 -0.03 -0.62 -0.04 7.15 6.46 1rfoA1 TYR 13 HE2 0.04 -0.01 -0.10 -0.04 6.85 6.74 1rfoA1 VAL 14 H 0.37 0.62 0.36 -0.55 8.24 9.04 1rfoA1 VAL 14 HA 0.19 0.16 0.83 -0.75 4.13 4.55 1rfoA1 VAL 14 HB -0.17 -0.02 -0.04 -0.04 2.12 1.85 1rfoA1 VAL 14 HG13 -0.30 -0.00 0.01 -0.04 0.97 0.64 1rfoA1 VAL 14 HG23 -0.20 0.11 -0.10 -0.04 0.95 0.72 1rfoA1 ARG 15 H 0.09 0.17 0.13 -0.55 8.46 8.30 1rfoA1 ARG 15 HA -0.44 0.37 1.13 -0.75 4.34 4.65 1rfoA1 ARG 15 HB2 0.03 -0.02 0.05 -0.04 1.90 1.92 1rfoA1 ARG 15 HB3 -0.16 -0.01 0.12 -0.04 1.80 1.70 1rfoA1 ARG 15 HG2 -1.45 0.02 -0.12 -0.04 1.67 0.08 1rfoA1 ARG 15 HG3 -0.44 -0.02 -0.08 -0.04 1.67 1.08 1rfoA1 ARG 15 HD2 -0.72 0.05 -0.01 -0.04 3.22 2.51 1rfoA1 ARG 15 HD3 -2.41 0.02 -0.30 -0.04 3.22 0.49 1rfoA1 LYS 16 H -0.18 0.70 0.25 -0.55 8.42 8.63 1rfoA1 LYS 16 HA -0.06 0.12 0.83 -0.75 4.32 4.46 1rfoA1 LYS 16 HB2 0.04 0.05 -0.00 -0.04 1.87 1.91 1rfoA1 LYS 16 HB3 0.06 -0.02 -0.14 -0.04 1.79 1.64 1rfoA1 LYS 16 HG2 0.02 0.02 -0.49 -0.04 1.46 0.97 1rfoA1 LYS 16 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.31 1rfoA1 LYS 16 HD2 0.28 -0.02 -0.10 -0.04 1.69 1.80 1rfoA1 LYS 16 HD3 0.12 0.00 -0.11 -0.04 1.68 1.65 1rfoA1 LYS 16 HE2 0.08 0.01 -0.06 -0.04 2.99 2.97 1rfoA1 LYS 16 HE3 0.14 -0.00 -0.05 -0.04 2.99 3.04 1rfoA1 ASP 17 H -0.05 0.18 0.13 -0.55 8.40 8.11 1rfoA1 ASP 17 HA -0.05 0.05 0.32 -0.75 4.63 4.19 1rfoA1 ASP 17 HB2 -0.03 0.05 0.22 -0.04 2.71 2.90 1rfoA1 ASP 17 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 1rfoA1 GLY 18 H -0.14 0.03 -0.30 -0.55 8.43 7.48 1rfoA1 GLY 18 HA2 -0.21 -0.00 0.22 -0.51 4.01 3.51 1rfoA1 GLY 18 HA3 -0.13 0.06 0.35 -0.51 4.01 3.78 1rfoA1 GLU 19 H -0.24 0.52 -0.41 -0.55 8.60 7.93 1rfoA1 GLU 19 HA -0.31 0.19 0.90 -0.75 4.29 4.31 1rfoA1 GLU 19 HB2 -0.07 0.07 -0.06 -0.04 2.09 1.99 1rfoA1 GLU 19 HB3 -0.05 -0.05 -0.02 -0.04 1.99 1.83 1rfoA1 GLU 19 HG2 -0.07 -0.00 0.01 -0.04 2.34 2.23 1rfoA1 GLU 19 HG3 -0.09 0.14 -0.34 -0.04 2.34 2.01 1rfoA1 TRP 20 H -0.09 0.17 0.12 -0.55 7.97 7.62 1rfoA1 TRP 20 HA 0.00 0.34 0.91 -0.75 4.62 5.11 1rfoA1 TRP 20 HB2 -0.57 -0.01 0.18 -0.04 3.23 2.79 1rfoA1 TRP 20 HB3 -0.62 -0.06 -0.00 -0.04 3.23 2.51 1rfoA1 TRP 20 HD1 -0.16 0.06 -0.20 -0.04 7.22 6.88 1rfoA1 TRP 20 HE1 -0.04 1.05 0.08 -0.04 10.20 11.24 1rfoA1 TRP 20 HE3 0.09 0.07 -0.36 -0.04 7.59 7.35 1rfoA1 TRP 20 HZ2 -0.01 0.02 -0.16 -0.04 7.44 7.24 1rfoA1 TRP 20 HZ3 0.01 -0.08 -0.41 -0.04 7.13 6.61 1rfoA1 TRP 20 HH2 -0.01 -0.02 -0.10 -0.04 7.19 7.02 1rfoA1 VAL 21 H 0.39 0.67 0.35 -0.55 8.24 9.10 1rfoA1 VAL 21 HA 0.37 0.14 0.91 -0.75 4.13 4.80 1rfoA1 VAL 21 HB 0.37 0.03 -0.01 -0.04 2.12 2.47 1rfoA1 VAL 21 HG13 0.16 0.05 -0.16 -0.04 0.97 0.98 1rfoA1 VAL 21 HG23 0.28 0.01 -0.14 -0.04 0.95 1.06 1rfoA1 LEU 22 H 0.32 0.18 0.16 -0.55 8.37 8.48 1rfoA1 LEU 22 HA -0.22 0.30 0.53 -0.75 4.35 4.21 1rfoA1 LEU 22 HB2 0.12 0.04 0.20 -0.04 1.64 1.97 1rfoA1 LEU 22 HB3 0.04 -0.16 0.02 -0.04 1.64 1.50 1rfoA1 LEU 22 HG 0.03 0.05 0.04 -0.04 1.64 1.72 1rfoA1 LEU 22 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1rfoA1 LEU 22 HD23 -0.44 -0.01 0.02 -0.04 0.89 0.42 1rfoA1 LEU 23 H -0.08 0.85 0.35 -0.55 8.37 8.94 1rfoA1 LEU 23 HA 0.03 0.12 0.36 -0.75 4.35 4.10 1rfoA1 LEU 23 HB2 -0.04 0.04 -0.13 -0.04 1.64 1.47 1rfoA1 LEU 23 HB3 -0.04 -0.09 0.10 -0.04 1.64 1.57 1rfoA1 LEU 23 HG 0.00 -0.00 -0.21 -0.04 1.64 1.39 1rfoA1 LEU 23 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1rfoA1 LEU 23 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.76 1rfoA1 SER 24 H 0.00 0.13 -0.05 -0.55 8.46 8.00 1rfoA1 SER 24 HA 0.04 0.09 0.33 -0.75 4.49 4.20 1rfoA1 SER 24 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 1rfoA1 SER 24 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 1rfoA1 THR 25 H 0.15 0.22 -0.85 -0.55 8.28 7.24 1rfoA1 THR 25 HA 0.00 0.05 0.39 -0.75 4.39 4.08 1rfoA1 THR 25 HB 0.16 0.32 0.06 -0.04 4.32 4.81 1rfoA1 THR 25 HG23 -0.18 -0.01 0.02 -0.04 1.22 1.01 1rfoA1 PHE 26 H 0.37 0.75 -0.32 -0.55 8.34 8.58 1rfoA1 PHE 26 HA 0.01 0.13 0.70 -0.75 4.62 4.71 1rfoA1 PHE 26 HB2 0.02 0.10 0.09 -0.04 3.15 3.31 1rfoA1 PHE 26 HB3 0.02 -0.05 0.13 -0.04 3.06 3.12 1rfoA1 PHE 26 HD2 0.03 0.08 0.01 -0.04 7.28 7.35 1rfoA1 PHE 26 HE2 0.04 -0.04 -0.13 -0.04 7.38 7.22 1rfoA1 PHE 26 HZ 0.04 -0.03 -0.10 -0.04 7.32 7.18 1rfoA1 LEU 27 H 0.09 0.36 -0.52 -0.55 8.37 7.76 1rfoA1 LEU 27 HA 0.06 0.22 0.78 -0.75 4.35 4.66 1rfoA1 LEU 27 HB2 0.06 -0.06 -0.04 -0.04 1.64 1.56 1rfoA1 LEU 27 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 1rfoA1 LEU 27 HG 0.03 -0.00 0.01 -0.04 1.64 1.64 1rfoA1 LEU 27 HD13 0.05 0.02 -0.19 -0.04 0.93 0.78 1rfoA1 LEU 27 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80