============================================================================= 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 16.679 -15.991 5.315 -99.200 -91.000 PHE 6 1.000 2.229 -11.130 2.358 -99.200 -91.000 TYR 14 0.840 5.241 11.636 -2.817 -99.200 -91.000 PHE 21 1.000 5.499 -12.152 -8.292 -99.200 -91.000 TYR 23 0.840 0.291 -9.172 -0.991 -99.200 -91.000 TYR 24 0.840 -2.904 -3.287 -4.999 -99.200 -91.000 PHE 29 1.000 -7.569 11.493 3.089 -99.200 -91.000 PHE 34 1.000 4.681 8.503 5.046 -99.200 -91.000 PHE 42 1.000 -9.376 -11.103 -12.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA9 TYR 1 HA -0.04 -0.06 0.21 -0.75 4.56 3.92 2dcwA9 TYR 1 HB2 -0.02 -0.01 0.08 -0.04 3.06 3.06 2dcwA9 TYR 1 HB3 -0.02 -0.01 0.13 -0.04 2.98 3.04 2dcwA9 TYR 1 HD2 -0.02 -0.00 -0.06 -0.04 7.15 7.02 2dcwA9 TYR 1 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2dcwA9 ILE 2 H -0.09 0.20 0.14 -0.55 8.25 7.95 2dcwA9 ILE 2 HA 0.04 0.15 0.71 -0.75 4.18 4.33 2dcwA9 ILE 2 HB -0.00 -0.03 0.00 -0.04 1.89 1.82 2dcwA9 ILE 2 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.34 2dcwA9 ILE 2 HG13 -0.07 -0.02 0.03 -0.04 1.21 1.11 2dcwA9 ILE 2 HG23 0.02 0.03 -0.21 -0.04 0.93 0.72 2dcwA9 ILE 2 HD13 -0.05 -0.02 -0.24 -0.04 0.88 0.54 2dcwA9 THR 3 H 0.01 0.22 0.11 -0.55 8.28 8.07 2dcwA9 THR 3 HA -0.05 0.16 0.97 -0.75 4.39 4.72 2dcwA9 THR 3 HB -0.00 0.03 -0.03 -0.04 4.32 4.28 2dcwA9 THR 3 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 2dcwA9 CYS 4 H -0.04 0.21 0.11 -0.55 8.50 8.23 2dcwA9 CYS 4 HA 0.01 0.23 0.72 -0.75 4.58 4.79 2dcwA9 CYS 4 HB2 0.03 -0.04 -0.03 -0.04 2.97 2.89 2dcwA9 CYS 4 HB3 0.02 0.09 -0.18 -0.04 2.97 2.85 2dcwA9 LEU 5 H 0.03 0.22 0.04 -0.55 8.37 8.12 2dcwA9 LEU 5 HA 0.04 0.14 0.68 -0.75 4.35 4.46 2dcwA9 LEU 5 HB2 0.05 -0.03 0.08 -0.04 1.64 1.69 2dcwA9 LEU 5 HB3 0.05 0.02 -0.11 -0.04 1.64 1.56 2dcwA9 LEU 5 HG 0.03 -0.03 -0.11 -0.04 1.64 1.50 2dcwA9 LEU 5 HD13 0.02 0.03 -0.14 -0.04 0.93 0.81 2dcwA9 LEU 5 HD23 0.04 0.04 -0.06 -0.04 0.89 0.87 2dcwA9 PHE 6 H 0.11 0.22 0.13 -0.55 8.34 8.25 2dcwA9 PHE 6 HA -0.38 0.13 0.76 -0.75 4.62 4.38 2dcwA9 PHE 6 HB2 -0.16 0.02 -0.04 -0.04 3.15 2.92 2dcwA9 PHE 6 HB3 -0.11 0.15 -0.04 -0.04 3.06 3.01 2dcwA9 PHE 6 HD2 -0.40 0.04 -0.02 -0.04 7.28 6.86 2dcwA9 PHE 6 HE2 -0.33 0.05 -0.02 -0.04 7.38 7.04 2dcwA9 PHE 6 HZ -0.00 0.03 -0.00 -0.04 7.32 7.30 2dcwA9 ARG 7 H -1.28 0.10 0.06 -0.55 8.46 6.78 2dcwA9 ARG 7 HA -0.04 0.06 0.29 -0.75 4.34 3.90 2dcwA9 ARG 7 HB2 -0.08 0.06 0.01 -0.04 1.90 1.86 2dcwA9 ARG 7 HB3 -0.07 -0.04 0.11 -0.04 1.80 1.76 2dcwA9 ARG 7 HG2 -0.52 0.02 0.06 -0.04 1.67 1.19 2dcwA9 ARG 7 HG3 -0.58 -0.09 0.12 -0.04 1.67 1.08 2dcwA9 ARG 7 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.12 2dcwA9 ARG 7 HD3 0.02 0.01 0.00 -0.04 3.22 3.22 2dcwA9 GLY 8 H 0.01 0.28 0.29 -0.55 8.43 8.46 2dcwA9 GLY 8 HA2 0.02 0.01 0.38 -0.51 4.01 3.92 2dcwA9 GLY 8 HA3 0.02 0.10 0.63 -0.51 4.01 4.26 2dcwA9 ALA 9 H 0.03 0.05 0.18 -0.55 8.40 8.11 2dcwA9 ALA 9 HA 0.04 0.22 0.94 -0.75 4.34 4.78 2dcwA9 ALA 9 HB3 0.05 0.01 0.02 -0.04 1.41 1.44 2dcwA9 ARG 10 H 0.05 0.17 0.17 -0.55 8.46 8.29 2dcwA9 ARG 10 HA 0.06 0.27 0.99 -0.75 4.34 4.91 2dcwA9 ARG 10 HB2 0.06 -0.03 0.17 -0.04 1.90 2.07 2dcwA9 ARG 10 HB3 0.12 -0.01 -0.02 -0.04 1.80 1.85 2dcwA9 ARG 10 HG2 0.07 0.11 0.01 -0.04 1.67 1.82 2dcwA9 ARG 10 HG3 0.05 -0.01 -0.05 -0.04 1.67 1.62 2dcwA9 ARG 10 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.21 2dcwA9 ARG 10 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 2dcwA9 CYS 11 H 0.04 0.55 0.12 -0.55 8.50 8.66 2dcwA9 CYS 11 HA -0.02 0.08 0.66 -0.75 4.58 4.56 2dcwA9 CYS 11 HB2 -0.03 0.11 -0.09 -0.04 2.97 2.92 2dcwA9 CYS 11 HB3 0.01 0.03 -0.34 -0.04 2.97 2.62 2dcwA9 ARG 12 H -0.22 0.13 0.10 -0.55 8.46 7.91 2dcwA9 ARG 12 HA -0.43 0.04 0.90 -0.75 4.34 4.10 2dcwA9 ARG 12 HB2 -1.00 0.19 0.29 -0.04 1.90 1.33 2dcwA9 ARG 12 HB3 -2.33 -0.03 0.08 -0.04 1.80 -0.52 2dcwA9 ARG 12 HG2 -0.32 -0.07 -0.10 -0.04 1.67 1.14 2dcwA9 ARG 12 HG3 -0.41 0.04 -0.16 -0.04 1.67 1.10 2dcwA9 ARG 12 HD2 -0.45 -0.02 -0.02 -0.04 3.22 2.68 2dcwA9 ARG 12 HD3 -0.13 -0.02 0.01 -0.04 3.22 3.04 2dcwA9 VAL 13 H -0.49 0.46 0.18 -0.55 8.24 7.84 2dcwA9 VAL 13 HA -0.28 0.12 0.41 -0.75 4.13 3.62 2dcwA9 VAL 13 HB -0.57 0.04 0.01 -0.04 2.12 1.57 2dcwA9 VAL 13 HG13 -0.30 -0.00 -0.08 -0.04 0.97 0.55 2dcwA9 VAL 13 HG23 -1.64 0.02 0.14 -0.04 0.95 -0.57 2dcwA9 TYR 14 H -0.57 0.06 -0.01 -0.55 8.29 7.22 2dcwA9 TYR 14 HA -0.06 0.23 0.65 -0.75 4.56 4.62 2dcwA9 TYR 14 HB2 -0.07 -0.03 0.08 -0.04 3.06 2.99 2dcwA9 TYR 14 HB3 -0.04 0.04 0.16 -0.04 2.98 3.10 2dcwA9 TYR 14 HD2 -0.05 0.04 0.00 -0.04 7.15 7.10 2dcwA9 TYR 14 HE2 -0.02 0.01 0.02 -0.04 6.85 6.81 2dcwA9 SER 15 H -0.14 0.16 -0.97 -0.55 8.46 6.96 2dcwA9 SER 15 HA -0.04 -0.02 0.33 -0.75 4.49 4.01 2dcwA9 SER 15 HB2 -0.14 0.18 0.03 -0.04 3.95 3.99 2dcwA9 SER 15 HB3 -0.04 0.19 -0.10 -0.04 3.93 3.93 2dcwA9 GLY 16 H -0.00 -0.02 0.08 -0.55 8.43 7.95 2dcwA9 GLY 16 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 2dcwA9 GLY 16 HA3 0.01 -0.11 0.43 -0.51 4.01 3.84 2dcwA9 ARG 17 H 0.02 0.00 0.11 -0.55 8.46 8.04 2dcwA9 ARG 17 HA 0.02 0.11 0.46 -0.75 4.34 4.17 2dcwA9 ARG 17 HB2 0.03 -0.08 0.19 -0.04 1.90 2.00 2dcwA9 ARG 17 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 2dcwA9 ARG 17 HG2 0.02 -0.09 0.07 -0.04 1.67 1.62 2dcwA9 ARG 17 HG3 0.03 0.22 -0.20 -0.04 1.67 1.68 2dcwA9 ARG 17 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 2dcwA9 ARG 17 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 2dcwA9 SER 18 H 0.03 0.03 0.13 -0.55 8.46 8.11 2dcwA9 SER 18 HA 0.03 0.11 0.50 -0.75 4.49 4.38 2dcwA9 SER 18 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 2dcwA9 SER 18 HB3 0.05 0.04 0.21 -0.04 3.93 4.19 2dcwA9 CYS 19 H 0.07 0.04 0.07 -0.55 8.50 8.13 2dcwA9 CYS 19 HA 0.06 -0.05 0.39 -0.75 4.58 4.23 2dcwA9 CYS 19 HB2 0.11 0.05 -0.59 -0.04 2.97 2.50 2dcwA9 CYS 19 HB3 0.14 -0.00 -0.02 -0.04 2.97 3.04 2dcwA9 CYS 20 H 0.06 0.63 0.15 -0.55 8.50 8.80 2dcwA9 CYS 20 HA 0.08 0.03 0.26 -0.75 4.58 4.21 2dcwA9 CYS 20 HB2 -0.02 0.01 -0.08 -0.04 2.97 2.84 2dcwA9 CYS 20 HB3 0.05 -0.06 0.04 -0.04 2.97 2.96 2dcwA9 PHE 21 H 0.24 0.09 0.08 -0.55 8.34 8.19 2dcwA9 PHE 21 HA 0.07 0.05 0.45 -0.75 4.62 4.44 2dcwA9 PHE 21 HB2 0.04 0.00 0.13 -0.04 3.15 3.28 2dcwA9 PHE 21 HB3 0.08 0.01 0.11 -0.04 3.06 3.22 2dcwA9 PHE 21 HD2 0.04 0.01 -0.05 -0.04 7.28 7.24 2dcwA9 PHE 21 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2dcwA9 PHE 21 HZ 0.01 0.00 -0.01 -0.04 7.32 7.29 2dcwA9 GLY 22 H -0.31 0.17 0.23 -0.55 8.43 7.97 2dcwA9 GLY 22 HA2 -0.23 0.00 0.33 -0.51 4.01 3.61 2dcwA9 GLY 22 HA3 -0.04 0.12 0.60 -0.51 4.01 4.18 2dcwA9 TYR 23 H 0.08 0.48 -0.09 -0.55 8.29 8.22 2dcwA9 TYR 23 HA -0.42 0.04 0.90 -0.75 4.56 4.34 2dcwA9 TYR 23 HB2 -0.01 0.06 -0.22 -0.04 3.06 2.85 2dcwA9 TYR 23 HB3 -0.11 0.03 -0.17 -0.04 2.98 2.69 2dcwA9 TYR 23 HD2 -0.12 0.05 -0.64 -0.04 7.15 6.40 2dcwA9 TYR 23 HE2 -0.25 0.01 -0.02 -0.04 6.85 6.54 2dcwA9 TYR 24 H -0.53 0.55 0.18 -0.55 8.29 7.93 2dcwA9 TYR 24 HA 0.01 0.13 0.93 -0.75 4.56 4.88 2dcwA9 TYR 24 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.04 2dcwA9 TYR 24 HB3 -0.03 0.03 -0.05 -0.04 2.98 2.89 2dcwA9 TYR 24 HD2 -0.04 -0.09 -0.21 -0.04 7.15 6.77 2dcwA9 TYR 24 HE2 -0.06 -0.06 -0.11 -0.04 6.85 6.57 2dcwA9 CYS 25 H 0.13 0.20 0.11 -0.55 8.50 8.39 2dcwA9 CYS 25 HA 0.09 0.12 0.91 -0.75 4.58 4.94 2dcwA9 CYS 25 HB2 0.02 -0.03 -0.13 -0.04 2.97 2.79 2dcwA9 CYS 25 HB3 -0.02 0.04 0.04 -0.04 2.97 2.98 2dcwA9 ARG 26 H 0.05 0.43 0.20 -0.55 8.46 8.59 2dcwA9 ARG 26 HA -0.09 0.09 0.87 -0.75 4.34 4.46 2dcwA9 ARG 26 HB2 0.02 0.06 0.13 -0.04 1.90 2.07 2dcwA9 ARG 26 HB3 -0.05 0.08 0.03 -0.04 1.80 1.81 2dcwA9 ARG 26 HG2 -0.04 -0.12 -0.28 -0.04 1.67 1.19 2dcwA9 ARG 26 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 2dcwA9 ARG 26 HD2 -0.19 0.01 -0.01 -0.04 3.22 2.98 2dcwA9 ARG 26 HD3 -0.60 -0.02 -0.13 -0.04 3.22 2.43 2dcwA9 ARG 27 H -0.09 0.11 0.05 -0.55 8.46 7.98 2dcwA9 ARG 27 HA -0.08 0.09 0.41 -0.75 4.34 4.01 2dcwA9 ARG 27 HB2 -0.16 -0.17 0.01 -0.04 1.90 1.54 2dcwA9 ARG 27 HB3 -0.14 0.06 -0.09 -0.04 1.80 1.58 2dcwA9 ARG 27 HG2 -0.08 0.02 -0.15 -0.04 1.67 1.42 2dcwA9 ARG 27 HG3 -0.12 -0.04 -0.31 -0.04 1.67 1.16 2dcwA9 ARG 27 HD2 -0.11 0.06 -0.04 -0.04 3.22 3.08 2dcwA9 ARG 27 HD3 -0.08 0.01 -0.11 -0.04 3.22 3.00 2dcwA9 ASP 28 H -0.18 0.06 0.10 -0.55 8.40 7.83 2dcwA9 ASP 28 HA 0.02 0.16 0.62 -0.75 4.63 4.68 2dcwA9 ASP 28 HB2 -0.48 -0.10 0.24 -0.04 2.71 2.32 2dcwA9 ASP 28 HB3 0.07 0.04 0.02 -0.04 2.70 2.79 2dcwA9 PHE 29 H -0.56 0.09 0.11 -0.55 8.34 7.42 2dcwA9 PHE 29 HA -0.01 0.19 0.49 -0.75 4.62 4.53 2dcwA9 PHE 29 HB2 -0.00 0.08 -0.02 -0.04 3.15 3.16 2dcwA9 PHE 29 HB3 -0.00 0.12 -0.07 -0.04 3.06 3.06 2dcwA9 PHE 29 HD2 0.00 0.10 -0.40 -0.04 7.28 6.94 2dcwA9 PHE 29 HE2 0.01 0.04 -0.09 -0.04 7.38 7.31 2dcwA9 PHE 29 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 2dcwA9 PRO 30 HA 0.02 -0.01 0.36 -0.51 4.44 4.30 2dcwA9 PRO 30 HB2 0.09 0.04 0.21 -0.04 2.28 2.58 2dcwA9 PRO 30 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2dcwA9 PRO 30 HG2 0.06 0.06 0.09 -0.04 2.03 2.20 2dcwA9 PRO 30 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 2dcwA9 PRO 30 HD2 0.18 0.13 0.15 -0.04 3.68 4.11 2dcwA9 PRO 30 HD3 0.10 0.15 0.15 -0.04 3.65 4.01 2dcwA9 GLY 31 H -0.05 -0.00 0.40 -0.55 8.43 8.23 2dcwA9 GLY 31 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 2dcwA9 GLY 31 HA3 0.06 0.21 0.98 -0.51 4.01 4.75 2dcwA9 SER 32 H -0.16 -0.03 0.30 -0.55 8.46 8.02 2dcwA9 SER 32 HA -0.24 0.24 0.95 -0.75 4.49 4.69 2dcwA9 SER 32 HB2 -0.25 -0.02 0.17 -0.04 3.95 3.81 2dcwA9 SER 32 HB3 -0.75 0.06 0.16 -0.04 3.93 3.36 2dcwA9 ILE 33 H -0.04 0.07 0.26 -0.55 8.25 8.00 2dcwA9 ILE 33 HA -0.07 0.22 1.01 -0.75 4.18 4.59 2dcwA9 ILE 33 HB 0.14 0.08 -0.02 -0.04 1.89 2.05 2dcwA9 ILE 33 HG12 0.66 0.02 -0.05 -0.04 1.49 2.08 2dcwA9 ILE 33 HG13 0.14 -0.11 0.07 -0.04 1.21 1.27 2dcwA9 ILE 33 HG23 0.21 0.01 0.08 -0.04 0.93 1.19 2dcwA9 ILE 33 HD13 0.31 0.01 0.02 -0.04 0.88 1.18 2dcwA9 PHE 34 H 0.14 0.05 0.27 -0.55 8.34 8.24 2dcwA9 PHE 34 HA -0.07 0.10 0.97 -0.75 4.62 4.87 2dcwA9 PHE 34 HB2 -0.03 -0.02 0.07 -0.04 3.15 3.12 2dcwA9 PHE 34 HB3 -0.03 0.12 -0.02 -0.04 3.06 3.09 2dcwA9 PHE 34 HD2 -0.01 -0.10 -0.30 -0.04 7.28 6.83 2dcwA9 PHE 34 HE2 0.03 0.02 -0.06 -0.04 7.38 7.32 2dcwA9 PHE 34 HZ 0.03 0.03 -0.05 -0.04 7.32 7.30 2dcwA9 GLY 35 H 0.00 0.49 0.16 -0.55 8.43 8.54 2dcwA9 GLY 35 HA2 0.02 0.09 0.70 -0.51 4.01 4.31 2dcwA9 GLY 35 HA3 -0.02 0.13 0.43 -0.51 4.01 4.03 2dcwA9 THR 36 H 0.01 0.52 0.30 -0.55 8.28 8.56 2dcwA9 THR 36 HA 0.04 0.21 1.13 -0.75 4.39 5.01 2dcwA9 THR 36 HB 0.03 -0.00 0.02 -0.04 4.32 4.33 2dcwA9 THR 36 HG23 0.03 -0.02 0.09 -0.04 1.22 1.29 2dcwA9 CYS 37 H 0.04 0.51 0.26 -0.55 8.50 8.76 2dcwA9 CYS 37 HA 0.09 0.11 0.68 -0.75 4.58 4.70 2dcwA9 CYS 37 HB2 0.05 -0.03 -0.12 -0.04 2.97 2.84 2dcwA9 CYS 37 HB3 0.05 -0.05 -0.04 -0.04 2.97 2.88 2dcwA9 SER 38 H 0.17 0.55 0.29 -0.55 8.46 8.92 2dcwA9 SER 38 HA 0.02 0.08 0.95 -0.75 4.49 4.79 2dcwA9 SER 38 HB2 0.31 -0.04 0.04 -0.04 3.95 4.22 2dcwA9 SER 38 HB3 0.19 0.10 -0.01 -0.04 3.93 4.17 2dcwA9 ARG 39 H -0.18 0.09 0.14 -0.55 8.46 7.96 2dcwA9 ARG 39 HA -1.46 0.05 0.49 -0.75 4.34 2.66 2dcwA9 ARG 39 HB2 -0.70 0.12 0.01 -0.04 1.90 1.28 2dcwA9 ARG 39 HB3 -0.69 -0.04 0.11 -0.04 1.80 1.14 2dcwA9 ARG 39 HG2 -0.20 -0.07 0.12 -0.04 1.67 1.48 2dcwA9 ARG 39 HG3 -0.21 0.04 -0.08 -0.04 1.67 1.38 2dcwA9 ARG 39 HD2 -0.12 0.03 0.03 -0.04 3.22 3.12 2dcwA9 ARG 39 HD3 -0.11 -0.06 0.09 -0.04 3.22 3.11 2dcwA9 ARG 40 H -0.90 0.68 0.42 -0.55 8.46 8.11 2dcwA9 ARG 40 HA -0.61 0.08 0.68 -0.75 4.34 3.74 2dcwA9 ARG 40 HB2 -0.73 -0.10 -0.19 -0.04 1.90 0.85 2dcwA9 ARG 40 HB3 -0.35 0.08 0.07 -0.04 1.80 1.55 2dcwA9 ARG 40 HG2 -0.07 -0.08 -0.31 -0.04 1.67 1.16 2dcwA9 ARG 40 HG3 0.14 0.06 -0.12 -0.04 1.67 1.71 2dcwA9 ARG 40 HD2 -0.04 -0.03 -0.18 -0.04 3.22 2.93 2dcwA9 ARG 40 HD3 -0.08 -0.05 -0.11 -0.04 3.22 2.95 2dcwA9 ASN 41 H 0.02 0.23 0.13 -0.55 8.53 8.37 2dcwA9 ASN 41 HA -0.01 0.10 0.87 -0.75 4.76 4.96 2dcwA9 ASN 41 HB2 0.00 0.03 0.08 -0.04 2.88 2.95 2dcwA9 ASN 41 HB3 0.04 0.02 0.02 -0.04 2.79 2.82 2dcwA9 ASN 41 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.91 2dcwA9 ASN 41 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 2dcwA9 PHE 42 H 0.14 0.16 0.04 -0.55 8.34 8.13 2dcwA9 PHE 42 HA -0.02 0.05 0.18 -0.75 4.62 4.07 2dcwA9 PHE 42 HB2 -0.01 -0.05 -0.38 -0.04 3.15 2.67 2dcwA9 PHE 42 HB3 -0.01 0.10 0.14 -0.04 3.06 3.25 2dcwA9 PHE 42 HD2 -0.01 0.00 0.02 -0.04 7.28 7.25 2dcwA9 PHE 42 HE2 -0.00 -0.00 0.00 -0.04 7.38 7.34 2dcwA9 PHE 42 HZ -0.00 -0.00 0.00 -0.04 7.32 7.28