============================================================================= 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 16.021 -17.791 2.794 -99.200 -91.000 PHE 6 1.000 2.461 -10.981 2.439 -99.200 -91.000 TYR 14 0.840 5.334 11.790 -2.484 -99.200 -91.000 PHE 21 1.000 7.306 -11.293 -7.582 -99.200 -91.000 TYR 23 0.840 -0.059 -9.497 -0.902 -99.200 -91.000 TYR 24 0.840 -2.709 -3.005 -5.173 -99.200 -91.000 PHE 29 1.000 -7.281 11.335 3.472 -99.200 -91.000 PHE 34 1.000 4.618 8.198 4.930 -99.200 -91.000 PHE 42 1.000 -6.109 -13.259 -13.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA8 TYR 1 HA -0.05 -0.02 0.18 -0.75 4.56 3.92 2dcwA8 TYR 1 HB2 -0.06 -0.01 0.09 -0.04 3.06 3.03 2dcwA8 TYR 1 HB3 -0.05 -0.01 -0.00 -0.04 2.98 2.87 2dcwA8 TYR 1 HD2 -0.04 -0.00 0.00 -0.04 7.15 7.07 2dcwA8 TYR 1 HE2 -0.03 0.00 0.00 -0.04 6.85 6.79 2dcwA8 ILE 2 H 0.09 0.11 0.07 -0.55 8.25 7.98 2dcwA8 ILE 2 HA 0.00 0.06 0.58 -0.75 4.18 4.07 2dcwA8 ILE 2 HB 0.00 -0.03 0.08 -0.04 1.89 1.91 2dcwA8 ILE 2 HG12 0.02 0.01 -0.00 -0.04 1.49 1.48 2dcwA8 ILE 2 HG13 0.06 0.01 -0.05 -0.04 1.21 1.19 2dcwA8 ILE 2 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2dcwA8 ILE 2 HD13 0.03 0.00 0.05 -0.04 0.88 0.92 2dcwA8 THR 3 H -0.02 0.15 0.14 -0.55 8.28 8.00 2dcwA8 THR 3 HA -0.04 0.11 0.59 -0.75 4.39 4.30 2dcwA8 THR 3 HB -0.01 -0.04 0.24 -0.04 4.32 4.47 2dcwA8 THR 3 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.17 2dcwA8 CYS 4 H -0.02 0.29 0.14 -0.55 8.50 8.36 2dcwA8 CYS 4 HA 0.03 0.18 0.64 -0.75 4.58 4.68 2dcwA8 CYS 4 HB2 0.07 -0.04 -0.01 -0.04 2.97 2.95 2dcwA8 CYS 4 HB3 0.04 0.02 -0.07 -0.04 2.97 2.92 2dcwA8 LEU 5 H 0.05 0.21 0.00 -0.55 8.37 8.09 2dcwA8 LEU 5 HA 0.05 0.14 0.51 -0.75 4.35 4.29 2dcwA8 LEU 5 HB2 0.04 0.10 0.06 -0.04 1.64 1.80 2dcwA8 LEU 5 HB3 0.04 -0.09 0.06 -0.04 1.64 1.62 2dcwA8 LEU 5 HG 0.03 0.01 -0.04 -0.04 1.64 1.60 2dcwA8 LEU 5 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 2dcwA8 LEU 5 HD23 0.03 0.05 -0.13 -0.04 0.89 0.80 2dcwA8 PHE 6 H 0.13 0.35 0.18 -0.55 8.34 8.45 2dcwA8 PHE 6 HA -0.27 0.04 0.57 -0.75 4.62 4.21 2dcwA8 PHE 6 HB2 -0.13 0.04 0.02 -0.04 3.15 3.04 2dcwA8 PHE 6 HB3 -0.12 0.15 -0.01 -0.04 3.06 3.03 2dcwA8 PHE 6 HD2 -0.27 0.03 -0.03 -0.04 7.28 6.97 2dcwA8 PHE 6 HE2 -0.29 0.04 -0.02 -0.04 7.38 7.07 2dcwA8 PHE 6 HZ -0.11 0.02 -0.00 -0.04 7.32 7.19 2dcwA8 ARG 7 H -1.60 0.08 0.05 -0.55 8.46 6.44 2dcwA8 ARG 7 HA -0.12 0.07 0.25 -0.75 4.34 3.78 2dcwA8 ARG 7 HB2 -0.09 0.04 0.06 -0.04 1.90 1.86 2dcwA8 ARG 7 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.71 2dcwA8 ARG 7 HG2 -1.02 0.01 0.04 -0.04 1.67 0.66 2dcwA8 ARG 7 HG3 -0.54 -0.03 0.02 -0.04 1.67 1.08 2dcwA8 ARG 7 HD2 0.02 0.01 -0.06 -0.04 3.22 3.16 2dcwA8 ARG 7 HD3 -0.04 0.02 -0.09 -0.04 3.22 3.07 2dcwA8 GLY 8 H -0.03 0.28 0.23 -0.55 8.43 8.36 2dcwA8 GLY 8 HA2 0.00 0.01 0.38 -0.51 4.01 3.90 2dcwA8 GLY 8 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 2dcwA8 ALA 9 H 0.00 0.01 -0.04 -0.55 8.40 7.83 2dcwA8 ALA 9 HA 0.03 0.22 0.90 -0.75 4.34 4.73 2dcwA8 ALA 9 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 2dcwA8 ARG 10 H 0.04 0.19 0.17 -0.55 8.46 8.30 2dcwA8 ARG 10 HA 0.05 0.28 1.11 -0.75 4.34 5.02 2dcwA8 ARG 10 HB2 0.07 -0.03 0.12 -0.04 1.90 2.02 2dcwA8 ARG 10 HB3 0.13 0.00 -0.00 -0.04 1.80 1.89 2dcwA8 ARG 10 HG2 0.07 0.01 -0.00 -0.04 1.67 1.70 2dcwA8 ARG 10 HG3 0.04 0.07 -0.18 -0.04 1.67 1.56 2dcwA8 ARG 10 HD2 0.03 0.02 -0.06 -0.04 3.22 3.16 2dcwA8 ARG 10 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 2dcwA8 CYS 11 H 0.03 0.54 0.13 -0.55 8.50 8.65 2dcwA8 CYS 11 HA -0.04 0.13 0.64 -0.75 4.58 4.55 2dcwA8 CYS 11 HB2 -0.06 0.08 -0.05 -0.04 2.97 2.90 2dcwA8 CYS 11 HB3 -0.01 0.08 -0.30 -0.04 2.97 2.70 2dcwA8 ARG 12 H -0.28 0.19 0.13 -0.55 8.46 7.95 2dcwA8 ARG 12 HA -0.52 0.11 1.08 -0.75 4.34 4.26 2dcwA8 ARG 12 HB2 -1.04 0.20 0.20 -0.04 1.90 1.21 2dcwA8 ARG 12 HB3 -2.86 -0.02 -0.03 -0.04 1.80 -1.16 2dcwA8 ARG 12 HG2 -0.32 -0.08 -0.20 -0.04 1.67 1.03 2dcwA8 ARG 12 HG3 -0.35 0.05 -0.17 -0.04 1.67 1.16 2dcwA8 ARG 12 HD2 -0.30 0.04 -0.07 -0.04 3.22 2.86 2dcwA8 ARG 12 HD3 -0.32 -0.10 0.03 -0.04 3.22 2.79 2dcwA8 VAL 13 H -0.42 0.52 0.20 -0.55 8.24 7.99 2dcwA8 VAL 13 HA -0.28 0.08 0.35 -0.75 4.13 3.53 2dcwA8 VAL 13 HB -0.51 0.03 0.03 -0.04 2.12 1.63 2dcwA8 VAL 13 HG13 -0.26 0.01 -0.03 -0.04 0.97 0.65 2dcwA8 VAL 13 HG23 -1.59 0.01 0.10 -0.04 0.95 -0.57 2dcwA8 TYR 14 H -0.49 0.06 -0.12 -0.55 8.29 7.19 2dcwA8 TYR 14 HA -0.05 0.21 0.64 -0.75 4.56 4.61 2dcwA8 TYR 14 HB2 -0.05 -0.03 0.05 -0.04 3.06 2.99 2dcwA8 TYR 14 HB3 -0.03 0.03 0.15 -0.04 2.98 3.09 2dcwA8 TYR 14 HD2 -0.02 0.03 0.00 -0.04 7.15 7.12 2dcwA8 TYR 14 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 2dcwA8 SER 15 H -0.14 0.30 -0.83 -0.55 8.46 7.24 2dcwA8 SER 15 HA -0.03 -0.02 0.40 -0.75 4.49 4.08 2dcwA8 SER 15 HB2 -0.17 -0.18 0.16 -0.04 3.95 3.73 2dcwA8 SER 15 HB3 -0.07 0.19 -0.06 -0.04 3.93 3.95 2dcwA8 GLY 16 H -0.00 -0.01 0.10 -0.55 8.43 7.97 2dcwA8 GLY 16 HA2 0.01 0.09 0.38 -0.51 4.01 3.99 2dcwA8 GLY 16 HA3 0.01 -0.11 0.44 -0.51 4.01 3.84 2dcwA8 ARG 17 H 0.02 -0.00 0.12 -0.55 8.46 8.04 2dcwA8 ARG 17 HA 0.02 0.07 0.41 -0.75 4.34 4.08 2dcwA8 ARG 17 HB2 0.04 -0.02 0.15 -0.04 1.90 2.03 2dcwA8 ARG 17 HB3 0.03 -0.04 0.13 -0.04 1.80 1.88 2dcwA8 ARG 17 HG2 0.03 -0.13 0.07 -0.04 1.67 1.59 2dcwA8 ARG 17 HG3 0.04 0.25 -0.11 -0.04 1.67 1.81 2dcwA8 ARG 17 HD2 0.04 0.01 -0.02 -0.04 3.22 3.22 2dcwA8 ARG 17 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 2dcwA8 SER 18 H 0.03 0.02 0.14 -0.55 8.46 8.10 2dcwA8 SER 18 HA 0.02 0.11 0.48 -0.75 4.49 4.35 2dcwA8 SER 18 HB2 0.03 -0.01 0.15 -0.04 3.95 4.08 2dcwA8 SER 18 HB3 0.05 -0.01 0.23 -0.04 3.93 4.16 2dcwA8 CYS 19 H 0.07 -0.03 0.10 -0.55 8.50 8.09 2dcwA8 CYS 19 HA 0.06 -0.00 0.40 -0.75 4.58 4.29 2dcwA8 CYS 19 HB2 0.09 -0.04 -0.56 -0.04 2.97 2.42 2dcwA8 CYS 19 HB3 0.10 -0.05 -0.12 -0.04 2.97 2.86 2dcwA8 CYS 20 H 0.10 0.62 0.04 -0.55 8.50 8.70 2dcwA8 CYS 20 HA 0.17 0.03 0.26 -0.75 4.58 4.29 2dcwA8 CYS 20 HB2 0.19 -0.00 -0.10 -0.04 2.97 3.01 2dcwA8 CYS 20 HB3 0.19 -0.07 0.08 -0.04 2.97 3.13 2dcwA8 PHE 21 H 0.36 0.09 0.10 -0.55 8.34 8.34 2dcwA8 PHE 21 HA 0.08 0.08 0.51 -0.75 4.62 4.54 2dcwA8 PHE 21 HB2 0.07 -0.02 0.18 -0.04 3.15 3.33 2dcwA8 PHE 21 HB3 0.08 0.03 0.00 -0.04 3.06 3.14 2dcwA8 PHE 21 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.25 2dcwA8 PHE 21 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 2dcwA8 PHE 21 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 2dcwA8 GLY 22 H -0.07 0.20 0.21 -0.55 8.43 8.22 2dcwA8 GLY 22 HA2 -0.08 0.03 0.32 -0.51 4.01 3.78 2dcwA8 GLY 22 HA3 0.07 0.14 0.62 -0.51 4.01 4.33 2dcwA8 TYR 23 H 0.19 0.48 -0.30 -0.55 8.29 8.10 2dcwA8 TYR 23 HA -0.38 0.03 0.95 -0.75 4.56 4.42 2dcwA8 TYR 23 HB2 -0.07 -0.00 -0.21 -0.04 3.06 2.75 2dcwA8 TYR 23 HB3 -0.22 0.04 -0.20 -0.04 2.98 2.56 2dcwA8 TYR 23 HD2 -0.19 0.03 -0.53 -0.04 7.15 6.43 2dcwA8 TYR 23 HE2 -0.19 0.03 -0.02 -0.04 6.85 6.63 2dcwA8 TYR 24 H -0.57 0.57 0.20 -0.55 8.29 7.93 2dcwA8 TYR 24 HA 0.01 0.11 0.93 -0.75 4.56 4.85 2dcwA8 TYR 24 HB2 -0.04 -0.03 0.12 -0.04 3.06 3.08 2dcwA8 TYR 24 HB3 -0.04 0.04 -0.05 -0.04 2.98 2.89 2dcwA8 TYR 24 HD2 -0.05 -0.05 -0.34 -0.04 7.15 6.67 2dcwA8 TYR 24 HE2 -0.06 -0.08 -0.06 -0.04 6.85 6.61 2dcwA8 CYS 25 H 0.15 0.19 0.14 -0.55 8.50 8.43 2dcwA8 CYS 25 HA 0.09 0.13 0.86 -0.75 4.58 4.91 2dcwA8 CYS 25 HB2 0.02 -0.00 -0.13 -0.04 2.97 2.81 2dcwA8 CYS 25 HB3 -0.01 0.05 0.02 -0.04 2.97 2.98 2dcwA8 ARG 26 H 0.06 0.48 0.16 -0.55 8.46 8.60 2dcwA8 ARG 26 HA -0.06 0.13 0.92 -0.75 4.34 4.58 2dcwA8 ARG 26 HB2 0.08 0.06 0.10 -0.04 1.90 2.09 2dcwA8 ARG 26 HB3 0.00 0.12 -0.01 -0.04 1.80 1.87 2dcwA8 ARG 26 HG2 -0.14 0.02 -0.05 -0.04 1.67 1.46 2dcwA8 ARG 26 HG3 0.16 -0.06 -0.30 -0.04 1.67 1.43 2dcwA8 ARG 26 HD2 0.18 -0.01 -0.06 -0.04 3.22 3.29 2dcwA8 ARG 26 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 2dcwA8 ARG 27 H -0.07 0.12 0.03 -0.55 8.46 7.98 2dcwA8 ARG 27 HA -0.09 0.07 0.35 -0.75 4.34 3.91 2dcwA8 ARG 27 HB2 -0.13 -0.10 -0.06 -0.04 1.90 1.56 2dcwA8 ARG 27 HB3 -0.12 0.04 -0.11 -0.04 1.80 1.57 2dcwA8 ARG 27 HG2 -0.07 0.00 -0.15 -0.04 1.67 1.41 2dcwA8 ARG 27 HG3 -0.07 -0.03 -0.36 -0.04 1.67 1.17 2dcwA8 ARG 27 HD2 -0.09 0.03 -0.05 -0.04 3.22 3.07 2dcwA8 ARG 27 HD3 -0.05 -0.00 -0.11 -0.04 3.22 3.02 2dcwA8 ASP 28 H -0.22 0.11 0.09 -0.55 8.40 7.84 2dcwA8 ASP 28 HA -0.12 0.15 0.58 -0.75 4.63 4.48 2dcwA8 ASP 28 HB2 -0.72 -0.10 0.28 -0.04 2.71 2.13 2dcwA8 ASP 28 HB3 -0.62 0.03 0.05 -0.04 2.70 2.12 2dcwA8 PHE 29 H -0.64 0.06 0.16 -0.55 8.34 7.38 2dcwA8 PHE 29 HA -0.00 0.25 0.65 -0.75 4.62 4.77 2dcwA8 PHE 29 HB2 0.00 0.09 0.00 -0.04 3.15 3.20 2dcwA8 PHE 29 HB3 0.01 0.10 -0.07 -0.04 3.06 3.06 2dcwA8 PHE 29 HD2 0.01 0.03 -0.34 -0.04 7.28 6.94 2dcwA8 PHE 29 HE2 0.02 0.03 -0.10 -0.04 7.38 7.28 2dcwA8 PHE 29 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2dcwA8 PRO 30 HA 0.07 0.02 0.37 -0.51 4.44 4.39 2dcwA8 PRO 30 HB2 0.07 0.04 0.23 -0.04 2.28 2.57 2dcwA8 PRO 30 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 2dcwA8 PRO 30 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 2dcwA8 PRO 30 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 2dcwA8 PRO 30 HD2 0.16 0.12 0.17 -0.04 3.68 4.08 2dcwA8 PRO 30 HD3 0.12 0.17 0.18 -0.04 3.65 4.07 2dcwA8 GLY 31 H 0.08 0.15 0.40 -0.55 8.43 8.52 2dcwA8 GLY 31 HA2 0.10 0.00 0.35 -0.51 4.01 3.94 2dcwA8 GLY 31 HA3 0.17 0.18 0.85 -0.51 4.01 4.70 2dcwA8 SER 32 H 0.06 0.63 0.32 -0.55 8.46 8.92 2dcwA8 SER 32 HA 0.00 0.10 0.57 -0.75 4.49 4.41 2dcwA8 SER 32 HB2 -0.27 -0.07 0.21 -0.04 3.95 3.78 2dcwA8 SER 32 HB3 -0.27 0.07 0.22 -0.04 3.93 3.91 2dcwA8 ILE 33 H 0.06 0.09 0.28 -0.55 8.25 8.13 2dcwA8 ILE 33 HA 0.01 0.21 0.93 -0.75 4.18 4.58 2dcwA8 ILE 33 HB 0.21 0.09 0.06 -0.04 1.89 2.22 2dcwA8 ILE 33 HG12 0.50 -0.04 -0.08 -0.04 1.49 1.83 2dcwA8 ILE 33 HG13 0.38 -0.02 0.13 -0.04 1.21 1.66 2dcwA8 ILE 33 HG23 0.27 -0.00 0.09 -0.04 0.93 1.24 2dcwA8 ILE 33 HD13 0.33 0.02 0.01 -0.04 0.88 1.20 2dcwA8 PHE 34 H 0.16 0.03 0.24 -0.55 8.34 8.22 2dcwA8 PHE 34 HA -0.06 0.14 1.07 -0.75 4.62 5.01 2dcwA8 PHE 34 HB2 -0.03 -0.05 0.09 -0.04 3.15 3.11 2dcwA8 PHE 34 HB3 -0.03 0.14 0.00 -0.04 3.06 3.13 2dcwA8 PHE 34 HD2 0.01 -0.10 -0.33 -0.04 7.28 6.82 2dcwA8 PHE 34 HE2 0.04 0.02 -0.09 -0.04 7.38 7.31 2dcwA8 PHE 34 HZ 0.04 0.03 -0.06 -0.04 7.32 7.28 2dcwA8 GLY 35 H -0.02 0.94 0.36 -0.55 8.43 9.16 2dcwA8 GLY 35 HA2 -0.03 0.09 0.77 -0.51 4.01 4.33 2dcwA8 GLY 35 HA3 -0.05 0.15 0.45 -0.51 4.01 4.06 2dcwA8 THR 36 H -0.01 0.52 0.28 -0.55 8.28 8.52 2dcwA8 THR 36 HA 0.02 0.19 1.06 -0.75 4.39 4.90 2dcwA8 THR 36 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 2dcwA8 THR 36 HG23 0.01 -0.02 0.12 -0.04 1.22 1.29 2dcwA8 CYS 37 H 0.01 0.39 0.14 -0.55 8.50 8.49 2dcwA8 CYS 37 HA 0.04 0.12 0.69 -0.75 4.58 4.68 2dcwA8 CYS 37 HB2 0.02 -0.02 -0.16 -0.04 2.97 2.77 2dcwA8 CYS 37 HB3 -0.01 -0.12 -0.04 -0.04 2.97 2.75 2dcwA8 SER 38 H 0.03 0.53 0.29 -0.55 8.46 8.76 2dcwA8 SER 38 HA -0.05 0.08 0.95 -0.75 4.49 4.71 2dcwA8 SER 38 HB2 0.16 -0.01 -0.00 -0.04 3.95 4.05 2dcwA8 SER 38 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 2dcwA8 ARG 39 H -0.20 0.09 0.15 -0.55 8.46 7.94 2dcwA8 ARG 39 HA -1.21 0.02 0.51 -0.75 4.34 2.90 2dcwA8 ARG 39 HB2 -0.88 0.14 0.10 -0.04 1.90 1.22 2dcwA8 ARG 39 HB3 -0.47 -0.07 0.14 -0.04 1.80 1.36 2dcwA8 ARG 39 HG2 -0.27 0.03 -0.15 -0.04 1.67 1.24 2dcwA8 ARG 39 HG3 -0.21 0.01 -0.02 -0.04 1.67 1.41 2dcwA8 ARG 39 HD2 -0.12 -0.01 0.10 -0.04 3.22 3.15 2dcwA8 ARG 39 HD3 -0.15 -0.09 0.12 -0.04 3.22 3.07 2dcwA8 ARG 40 H -0.77 0.79 0.56 -0.55 8.46 8.48 2dcwA8 ARG 40 HA -0.45 0.03 0.62 -0.75 4.34 3.78 2dcwA8 ARG 40 HB2 -0.35 -0.13 -0.15 -0.04 1.90 1.24 2dcwA8 ARG 40 HB3 -0.24 0.07 -0.03 -0.04 1.80 1.56 2dcwA8 ARG 40 HG2 -0.01 0.34 -0.02 -0.04 1.67 1.93 2dcwA8 ARG 40 HG3 0.28 -0.09 0.03 -0.04 1.67 1.86 2dcwA8 ARG 40 HD2 0.06 -0.05 -0.05 -0.04 3.22 3.14 2dcwA8 ARG 40 HD3 -0.06 -0.11 -0.10 -0.04 3.22 2.91 2dcwA8 ASN 41 H 0.06 0.08 0.14 -0.55 8.53 8.26 2dcwA8 ASN 41 HA -0.03 0.21 0.80 -0.75 4.76 4.99 2dcwA8 ASN 41 HB2 0.06 -0.15 0.13 -0.04 2.88 2.88 2dcwA8 ASN 41 HB3 0.01 0.06 0.02 -0.04 2.79 2.84 2dcwA8 ASN 41 HD21 0.07 -0.10 -0.40 -0.04 7.03 6.56 2dcwA8 ASN 41 HD22 0.05 0.03 -0.09 -0.04 7.74 7.70 2dcwA8 PHE 42 H 0.16 0.10 0.05 -0.55 8.34 8.11 2dcwA8 PHE 42 HA -0.02 0.16 0.28 -0.75 4.62 4.29 2dcwA8 PHE 42 HB2 -0.01 0.00 0.09 -0.04 3.15 3.19 2dcwA8 PHE 42 HB3 -0.01 0.01 0.08 -0.04 3.06 3.10 2dcwA8 PHE 42 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.25 2dcwA8 PHE 42 HE2 -0.00 0.00 0.00 -0.04 7.38 7.34 2dcwA8 PHE 42 HZ -0.00 -0.00 0.00 -0.04 7.32 7.28