============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 17.272 -17.530 0.001 -99.200 -91.000 PHE 6 1.000 2.808 -11.241 3.212 -99.200 -91.000 TYR 14 0.840 5.661 11.793 -2.235 -99.200 -91.000 PHE 21 1.000 5.544 -13.152 -3.777 -99.200 -91.000 TYR 23 0.840 0.509 -9.674 -0.866 -99.200 -91.000 TYR 24 0.840 -3.598 -3.714 -4.701 -99.200 -91.000 PHE 29 1.000 -6.867 11.619 3.522 -99.200 -91.000 PHE 34 1.000 4.384 8.377 5.278 -99.200 -91.000 PHE 42 1.000 -6.219 -13.510 -10.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA14 TYR 1 HA -0.01 -0.03 0.20 -0.75 4.56 3.97 2dcwA14 TYR 1 HB2 -0.01 -0.02 0.07 -0.04 3.06 3.06 2dcwA14 TYR 1 HB3 -0.01 -0.00 -0.08 -0.04 2.98 2.84 2dcwA14 TYR 1 HD2 -0.01 -0.00 0.02 -0.04 7.15 7.12 2dcwA14 TYR 1 HE2 -0.01 0.00 0.01 -0.04 6.85 6.81 2dcwA14 ILE 2 H 0.12 0.26 0.08 -0.55 8.25 8.17 2dcwA14 ILE 2 HA 0.06 0.12 0.77 -0.75 4.18 4.37 2dcwA14 ILE 2 HB 0.08 -0.07 -0.03 -0.04 1.89 1.83 2dcwA14 ILE 2 HG12 0.06 0.01 -0.04 -0.04 1.49 1.48 2dcwA14 ILE 2 HG13 0.08 0.01 0.13 -0.04 1.21 1.39 2dcwA14 ILE 2 HG23 0.06 0.06 -0.13 -0.04 0.93 0.88 2dcwA14 ILE 2 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.87 2dcwA14 THR 3 H 0.04 0.19 -0.01 -0.55 8.28 7.94 2dcwA14 THR 3 HA 0.01 0.20 0.91 -0.75 4.39 4.76 2dcwA14 THR 3 HB 0.01 0.02 0.11 -0.04 4.32 4.41 2dcwA14 THR 3 HG23 0.00 0.04 -0.11 -0.04 1.22 1.11 2dcwA14 CYS 4 H 0.02 0.14 -0.09 -0.55 8.50 8.02 2dcwA14 CYS 4 HA 0.02 0.24 0.79 -0.75 4.58 4.88 2dcwA14 CYS 4 HB2 0.04 0.02 -0.07 -0.04 2.97 2.91 2dcwA14 CYS 4 HB3 0.06 0.03 -0.08 -0.04 2.97 2.93 2dcwA14 LEU 5 H 0.01 0.25 0.01 -0.55 8.37 8.09 2dcwA14 LEU 5 HA 0.01 0.12 0.54 -0.75 4.35 4.26 2dcwA14 LEU 5 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 2dcwA14 LEU 5 HB3 -0.01 0.02 -0.11 -0.04 1.64 1.50 2dcwA14 LEU 5 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 2dcwA14 LEU 5 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.74 2dcwA14 LEU 5 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 2dcwA14 PHE 6 H 0.07 0.22 0.13 -0.55 8.34 8.21 2dcwA14 PHE 6 HA -0.47 0.08 0.58 -0.75 4.62 4.06 2dcwA14 PHE 6 HB2 -0.18 0.04 0.00 -0.04 3.15 2.97 2dcwA14 PHE 6 HB3 -0.14 0.10 -0.06 -0.04 3.06 2.92 2dcwA14 PHE 6 HD2 -0.37 0.05 -0.03 -0.04 7.28 6.89 2dcwA14 PHE 6 HE2 -0.27 0.03 -0.01 -0.04 7.38 7.09 2dcwA14 PHE 6 HZ -0.05 0.01 0.00 -0.04 7.32 7.25 2dcwA14 ARG 7 H -1.76 0.09 0.06 -0.55 8.46 6.30 2dcwA14 ARG 7 HA -0.17 0.11 0.34 -0.75 4.34 3.86 2dcwA14 ARG 7 HB2 -0.14 0.04 0.05 -0.04 1.90 1.81 2dcwA14 ARG 7 HB3 -0.13 -0.04 0.08 -0.04 1.80 1.67 2dcwA14 ARG 7 HG2 -0.75 0.01 0.06 -0.04 1.67 0.95 2dcwA14 ARG 7 HG3 -0.94 -0.05 0.13 -0.04 1.67 0.77 2dcwA14 ARG 7 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.18 2dcwA14 ARG 7 HD3 -0.08 0.03 -0.11 -0.04 3.22 3.01 2dcwA14 GLY 8 H -0.05 0.28 0.33 -0.55 8.43 8.44 2dcwA14 GLY 8 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.85 2dcwA14 GLY 8 HA3 -0.00 0.16 0.79 -0.51 4.01 4.45 2dcwA14 ALA 9 H -0.02 0.08 0.23 -0.55 8.40 8.14 2dcwA14 ALA 9 HA 0.02 0.19 0.93 -0.75 4.34 4.72 2dcwA14 ALA 9 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 2dcwA14 ARG 10 H 0.03 0.15 0.16 -0.55 8.46 8.25 2dcwA14 ARG 10 HA 0.03 0.20 0.86 -0.75 4.34 4.68 2dcwA14 ARG 10 HB2 0.08 -0.03 0.12 -0.04 1.90 2.03 2dcwA14 ARG 10 HB3 0.12 0.03 0.05 -0.04 1.80 1.96 2dcwA14 ARG 10 HG2 0.03 -0.06 -0.09 -0.04 1.67 1.52 2dcwA14 ARG 10 HG3 0.04 0.00 0.03 -0.04 1.67 1.71 2dcwA14 ARG 10 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.18 2dcwA14 ARG 10 HD3 0.07 0.08 0.01 -0.04 3.22 3.35 2dcwA14 CYS 11 H 0.00 0.48 0.02 -0.55 8.50 8.45 2dcwA14 CYS 11 HA -0.07 0.09 0.70 -0.75 4.58 4.55 2dcwA14 CYS 11 HB2 -0.07 0.11 -0.13 -0.04 2.97 2.84 2dcwA14 CYS 11 HB3 -0.03 0.05 -0.31 -0.04 2.97 2.64 2dcwA14 ARG 12 H -0.29 0.14 0.10 -0.55 8.46 7.86 2dcwA14 ARG 12 HA -0.42 0.05 0.93 -0.75 4.34 4.15 2dcwA14 ARG 12 HB2 -0.88 0.22 0.25 -0.04 1.90 1.45 2dcwA14 ARG 12 HB3 -2.42 -0.04 0.06 -0.04 1.80 -0.64 2dcwA14 ARG 12 HG2 -0.33 -0.08 -0.20 -0.04 1.67 1.02 2dcwA14 ARG 12 HG3 -0.43 0.06 -0.14 -0.04 1.67 1.11 2dcwA14 ARG 12 HD2 -0.70 -0.01 -0.02 -0.04 3.22 2.44 2dcwA14 ARG 12 HD3 -0.23 -0.04 0.05 -0.04 3.22 2.96 2dcwA14 VAL 13 H -0.40 0.52 0.22 -0.55 8.24 8.03 2dcwA14 VAL 13 HA -0.26 0.11 0.41 -0.75 4.13 3.63 2dcwA14 VAL 13 HB -0.50 0.03 0.04 -0.04 2.12 1.65 2dcwA14 VAL 13 HG13 -0.25 0.01 -0.03 -0.04 0.97 0.66 2dcwA14 VAL 13 HG23 -1.58 0.02 0.13 -0.04 0.95 -0.53 2dcwA14 TYR 14 H -0.49 0.06 -0.05 -0.55 8.29 7.26 2dcwA14 TYR 14 HA -0.05 0.22 0.65 -0.75 4.56 4.62 2dcwA14 TYR 14 HB2 -0.05 -0.04 0.07 -0.04 3.06 3.00 2dcwA14 TYR 14 HB3 -0.03 0.04 0.17 -0.04 2.98 3.11 2dcwA14 TYR 14 HD2 -0.02 0.03 0.01 -0.04 7.15 7.13 2dcwA14 TYR 14 HE2 0.02 -0.00 0.02 -0.04 6.85 6.85 2dcwA14 SER 15 H -0.14 0.22 -0.92 -0.55 8.46 7.07 2dcwA14 SER 15 HA -0.05 -0.01 0.35 -0.75 4.49 4.03 2dcwA14 SER 15 HB2 -0.17 -0.03 0.10 -0.04 3.95 3.82 2dcwA14 SER 15 HB3 -0.07 0.22 -0.06 -0.04 3.93 3.97 2dcwA14 GLY 16 H -0.02 -0.01 0.08 -0.55 8.43 7.94 2dcwA14 GLY 16 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 2dcwA14 GLY 16 HA3 0.00 -0.11 0.43 -0.51 4.01 3.82 2dcwA14 ARG 17 H 0.01 0.01 0.12 -0.55 8.46 8.04 2dcwA14 ARG 17 HA 0.01 0.07 0.38 -0.75 4.34 4.05 2dcwA14 ARG 17 HB2 0.02 -0.05 0.16 -0.04 1.90 2.00 2dcwA14 ARG 17 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 2dcwA14 ARG 17 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2dcwA14 ARG 17 HG3 0.02 0.03 -0.01 -0.04 1.67 1.67 2dcwA14 ARG 17 HD2 0.02 0.04 0.04 -0.04 3.22 3.28 2dcwA14 ARG 17 HD3 0.01 -0.01 0.08 -0.04 3.22 3.26 2dcwA14 SER 18 H 0.02 0.03 0.13 -0.55 8.46 8.09 2dcwA14 SER 18 HA 0.01 0.16 0.55 -0.75 4.49 4.45 2dcwA14 SER 18 HB2 0.04 0.07 0.07 -0.04 3.95 4.08 2dcwA14 SER 18 HB3 0.03 -0.08 0.19 -0.04 3.93 4.03 2dcwA14 CYS 19 H 0.04 0.04 0.11 -0.55 8.50 8.14 2dcwA14 CYS 19 HA 0.01 -0.01 0.40 -0.75 4.58 4.23 2dcwA14 CYS 19 HB2 0.06 0.04 -0.10 -0.04 2.97 2.93 2dcwA14 CYS 19 HB3 0.04 0.01 -0.18 -0.04 2.97 2.80 2dcwA14 CYS 20 H -0.05 0.61 0.14 -0.55 8.50 8.65 2dcwA14 CYS 20 HA 0.05 0.00 0.29 -0.75 4.58 4.17 2dcwA14 CYS 20 HB2 -0.40 0.03 -0.07 -0.04 2.97 2.49 2dcwA14 CYS 20 HB3 -0.32 0.00 -0.05 -0.04 2.97 2.57 2dcwA14 PHE 21 H 0.25 0.08 0.09 -0.55 8.34 8.21 2dcwA14 PHE 21 HA 0.07 0.05 0.44 -0.75 4.62 4.43 2dcwA14 PHE 21 HB2 0.06 0.03 0.03 -0.04 3.15 3.23 2dcwA14 PHE 21 HB3 0.05 0.02 0.13 -0.04 3.06 3.21 2dcwA14 PHE 21 HD2 0.07 -0.00 -0.01 -0.04 7.28 7.30 2dcwA14 PHE 21 HE2 0.06 0.01 -0.00 -0.04 7.38 7.41 2dcwA14 PHE 21 HZ 0.05 0.02 0.00 -0.04 7.32 7.35 2dcwA14 GLY 22 H 0.10 0.18 0.23 -0.55 8.43 8.40 2dcwA14 GLY 22 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 2dcwA14 GLY 22 HA3 -0.07 0.16 0.73 -0.51 4.01 4.32 2dcwA14 TYR 23 H 0.10 0.56 -0.04 -0.55 8.29 8.36 2dcwA14 TYR 23 HA -0.46 0.06 0.95 -0.75 4.56 4.36 2dcwA14 TYR 23 HB2 -0.18 0.02 -0.13 -0.04 3.06 2.72 2dcwA14 TYR 23 HB3 -0.24 0.03 -0.27 -0.04 2.98 2.46 2dcwA14 TYR 23 HD2 -0.34 -0.00 -0.64 -0.04 7.15 6.12 2dcwA14 TYR 23 HE2 -0.46 0.06 -0.04 -0.04 6.85 6.36 2dcwA14 TYR 24 H -0.52 0.77 0.29 -0.55 8.29 8.28 2dcwA14 TYR 24 HA -0.00 0.16 0.95 -0.75 4.56 4.92 2dcwA14 TYR 24 HB2 -0.03 -0.01 0.02 -0.04 3.06 2.99 2dcwA14 TYR 24 HB3 -0.03 0.02 -0.04 -0.04 2.98 2.89 2dcwA14 TYR 24 HD2 -0.05 -0.09 -0.09 -0.04 7.15 6.88 2dcwA14 TYR 24 HE2 -0.07 -0.07 -0.06 -0.04 6.85 6.61 2dcwA14 CYS 25 H 0.11 0.18 0.12 -0.55 8.50 8.36 2dcwA14 CYS 25 HA 0.06 0.25 1.11 -0.75 4.58 5.25 2dcwA14 CYS 25 HB2 0.01 -0.05 -0.12 -0.04 2.97 2.77 2dcwA14 CYS 25 HB3 -0.02 -0.00 0.09 -0.04 2.97 3.00 2dcwA14 ARG 26 H 0.01 0.36 0.25 -0.55 8.46 8.53 2dcwA14 ARG 26 HA -0.11 0.09 0.85 -0.75 4.34 4.42 2dcwA14 ARG 26 HB2 -0.06 -0.01 0.11 -0.04 1.90 1.90 2dcwA14 ARG 26 HB3 -0.10 0.13 0.01 -0.04 1.80 1.80 2dcwA14 ARG 26 HG2 -0.29 -0.00 -0.13 -0.04 1.67 1.20 2dcwA14 ARG 26 HG3 -0.38 -0.01 -0.08 -0.04 1.67 1.15 2dcwA14 ARG 26 HD2 -0.23 -0.00 -0.02 -0.04 3.22 2.93 2dcwA14 ARG 26 HD3 -0.14 0.05 -0.01 -0.04 3.22 3.08 2dcwA14 ARG 27 H -0.09 0.09 0.08 -0.55 8.46 7.99 2dcwA14 ARG 27 HA -0.10 0.08 0.33 -0.75 4.34 3.90 2dcwA14 ARG 27 HB2 -0.11 -0.16 0.04 -0.04 1.90 1.63 2dcwA14 ARG 27 HB3 -0.11 0.05 -0.04 -0.04 1.80 1.67 2dcwA14 ARG 27 HG2 -0.07 0.01 -0.01 -0.04 1.67 1.55 2dcwA14 ARG 27 HG3 -0.07 0.05 -0.41 -0.04 1.67 1.21 2dcwA14 ARG 27 HD2 -0.02 0.00 -0.15 -0.04 3.22 3.01 2dcwA14 ARG 27 HD3 -0.02 -0.02 -0.08 -0.04 3.22 3.06 2dcwA14 ASP 28 H -0.22 0.09 0.13 -0.55 8.40 7.85 2dcwA14 ASP 28 HA -0.17 0.17 0.68 -0.75 4.63 4.56 2dcwA14 ASP 28 HB2 -0.77 -0.10 0.28 -0.04 2.71 2.09 2dcwA14 ASP 28 HB3 -0.79 0.03 0.04 -0.04 2.70 1.94 2dcwA14 PHE 29 H -0.61 0.07 0.16 -0.55 8.34 7.41 2dcwA14 PHE 29 HA -0.01 0.25 0.72 -0.75 4.62 4.83 2dcwA14 PHE 29 HB2 -0.00 0.09 -0.03 -0.04 3.15 3.17 2dcwA14 PHE 29 HB3 -0.00 0.08 -0.07 -0.04 3.06 3.03 2dcwA14 PHE 29 HD2 0.01 0.01 -0.32 -0.04 7.28 6.93 2dcwA14 PHE 29 HE2 0.01 0.05 -0.10 -0.04 7.38 7.30 2dcwA14 PHE 29 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2dcwA14 PRO 30 HA 0.07 -0.00 0.38 -0.51 4.44 4.38 2dcwA14 PRO 30 HB2 0.04 0.06 0.15 -0.04 2.28 2.49 2dcwA14 PRO 30 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2dcwA14 PRO 30 HG2 0.04 0.04 0.11 -0.04 2.03 2.19 2dcwA14 PRO 30 HG3 0.04 0.06 0.10 -0.04 2.03 2.18 2dcwA14 PRO 30 HD2 0.18 0.11 0.20 -0.04 3.68 4.13 2dcwA14 PRO 30 HD3 0.08 0.15 0.14 -0.04 3.65 3.98 2dcwA14 GLY 31 H 0.10 0.05 0.41 -0.55 8.43 8.44 2dcwA14 GLY 31 HA2 0.09 0.01 0.35 -0.51 4.01 3.95 2dcwA14 GLY 31 HA3 0.12 0.20 0.96 -0.51 4.01 4.77 2dcwA14 SER 32 H 0.11 0.05 0.32 -0.55 8.46 8.39 2dcwA14 SER 32 HA 0.18 0.20 0.85 -0.75 4.49 4.97 2dcwA14 SER 32 HB2 -0.56 -0.00 0.19 -0.04 3.95 3.53 2dcwA14 SER 32 HB3 -0.15 -0.04 0.21 -0.04 3.93 3.91 2dcwA14 ILE 33 H 0.09 0.06 0.27 -0.55 8.25 8.13 2dcwA14 ILE 33 HA 0.04 0.23 1.00 -0.75 4.18 4.70 2dcwA14 ILE 33 HB 0.23 0.08 -0.00 -0.04 1.89 2.17 2dcwA14 ILE 33 HG12 0.51 -0.05 -0.10 -0.04 1.49 1.82 2dcwA14 ILE 33 HG13 0.41 -0.02 0.13 -0.04 1.21 1.70 2dcwA14 ILE 33 HG23 0.28 -0.01 0.08 -0.04 0.93 1.24 2dcwA14 ILE 33 HD13 0.33 0.02 0.00 -0.04 0.88 1.19 2dcwA14 PHE 34 H 0.19 0.01 0.26 -0.55 8.34 8.24 2dcwA14 PHE 34 HA -0.06 0.11 1.00 -0.75 4.62 4.91 2dcwA14 PHE 34 HB2 -0.04 -0.03 0.08 -0.04 3.15 3.12 2dcwA14 PHE 34 HB3 -0.04 0.12 -0.02 -0.04 3.06 3.08 2dcwA14 PHE 34 HD2 0.01 -0.10 -0.30 -0.04 7.28 6.85 2dcwA14 PHE 34 HE2 0.04 0.03 -0.07 -0.04 7.38 7.34 2dcwA14 PHE 34 HZ 0.04 0.04 -0.05 -0.04 7.32 7.30 2dcwA14 GLY 35 H -0.02 0.42 0.10 -0.55 8.43 8.38 2dcwA14 GLY 35 HA2 -0.04 0.07 0.66 -0.51 4.01 4.18 2dcwA14 GLY 35 HA3 -0.06 0.14 0.38 -0.51 4.01 3.96 2dcwA14 THR 36 H -0.03 0.62 0.30 -0.55 8.28 8.62 2dcwA14 THR 36 HA 0.00 0.13 1.01 -0.75 4.39 4.79 2dcwA14 THR 36 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 2dcwA14 THR 36 HG23 0.00 0.07 0.07 -0.04 1.22 1.32 2dcwA14 CYS 37 H 0.00 0.36 0.30 -0.55 8.50 8.62 2dcwA14 CYS 37 HA 0.06 0.25 1.13 -0.75 4.58 5.27 2dcwA14 CYS 37 HB2 0.00 -0.02 -0.14 -0.04 2.97 2.77 2dcwA14 CYS 37 HB3 -0.02 -0.07 0.02 -0.04 2.97 2.86 2dcwA14 SER 38 H 0.18 0.71 0.38 -0.55 8.46 9.18 2dcwA14 SER 38 HA 0.01 0.09 0.97 -0.75 4.49 4.81 2dcwA14 SER 38 HB2 0.30 -0.01 0.05 -0.04 3.95 4.25 2dcwA14 SER 38 HB3 0.14 0.10 0.06 -0.04 3.93 4.18 2dcwA14 ARG 39 H -0.16 0.09 0.17 -0.55 8.46 8.01 2dcwA14 ARG 39 HA -0.97 0.11 0.63 -0.75 4.34 3.36 2dcwA14 ARG 39 HB2 -0.69 0.13 0.05 -0.04 1.90 1.35 2dcwA14 ARG 39 HB3 -0.96 -0.03 0.10 -0.04 1.80 0.87 2dcwA14 ARG 39 HG2 -0.18 -0.03 0.09 -0.04 1.67 1.51 2dcwA14 ARG 39 HG3 -0.21 -0.05 0.04 -0.04 1.67 1.41 2dcwA14 ARG 39 HD2 -0.23 0.09 -0.12 -0.04 3.22 2.92 2dcwA14 ARG 39 HD3 -0.15 -0.00 -0.01 -0.04 3.22 3.02 2dcwA14 ARG 40 H -0.72 0.84 0.38 -0.55 8.46 8.41 2dcwA14 ARG 40 HA -0.58 0.05 0.65 -0.75 4.34 3.70 2dcwA14 ARG 40 HB2 -0.46 -0.06 -0.10 -0.04 1.90 1.24 2dcwA14 ARG 40 HB3 -0.30 -0.01 0.12 -0.04 1.80 1.57 2dcwA14 ARG 40 HG2 0.07 0.00 -0.01 -0.04 1.67 1.70 2dcwA14 ARG 40 HG3 -0.07 -0.05 -0.07 -0.04 1.67 1.44 2dcwA14 ARG 40 HD2 -0.27 -0.05 -0.56 -0.04 3.22 2.31 2dcwA14 ARG 40 HD3 -0.17 0.17 -0.18 -0.04 3.22 3.00 2dcwA14 ASN 41 H 0.01 0.15 0.18 -0.55 8.53 8.32 2dcwA14 ASN 41 HA -0.02 0.07 0.57 -0.75 4.76 4.62 2dcwA14 ASN 41 HB2 0.03 0.06 0.02 -0.04 2.88 2.95 2dcwA14 ASN 41 HB3 0.01 0.01 0.06 -0.04 2.79 2.82 2dcwA14 ASN 41 HD21 0.08 0.03 0.06 -0.04 7.03 7.16 2dcwA14 ASN 41 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 2dcwA14 PHE 42 H 0.17 0.10 0.08 -0.55 8.34 8.13 2dcwA14 PHE 42 HA -0.01 0.17 0.34 -0.75 4.62 4.37 2dcwA14 PHE 42 HB2 -0.02 -0.00 0.12 -0.04 3.15 3.20 2dcwA14 PHE 42 HB3 -0.01 0.01 0.07 -0.04 3.06 3.09 2dcwA14 PHE 42 HD2 -0.02 0.01 0.01 -0.04 7.28 7.24 2dcwA14 PHE 42 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.33 2dcwA14 PHE 42 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26