============================================================================= 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 19.061 -10.582 -2.886 -99.200 -91.000 PHE 6 1.000 2.514 -11.245 2.646 -99.200 -91.000 TYR 14 0.840 5.333 11.640 -2.837 -99.200 -91.000 PHE 21 1.000 6.845 -11.747 -7.640 -99.200 -91.000 TYR 23 0.840 -0.187 -9.499 -0.844 -99.200 -91.000 TYR 24 0.840 -2.592 -2.992 -5.239 -99.200 -91.000 PHE 29 1.000 -7.207 11.170 4.024 -99.200 -91.000 PHE 34 1.000 4.738 8.424 4.831 -99.200 -91.000 PHE 42 1.000 -6.212 -4.268 -9.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA19 TYR 1 HA 0.01 0.00 0.16 -0.75 4.56 3.98 2dcwA19 TYR 1 HB2 0.01 -0.01 0.05 -0.04 3.06 3.06 2dcwA19 TYR 1 HB3 0.00 -0.02 -0.08 -0.04 2.98 2.83 2dcwA19 TYR 1 HD2 0.01 0.00 -0.00 -0.04 7.15 7.12 2dcwA19 TYR 1 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 2dcwA19 ILE 2 H 0.12 0.09 0.06 -0.55 8.25 7.97 2dcwA19 ILE 2 HA 0.08 0.17 0.74 -0.75 4.18 4.41 2dcwA19 ILE 2 HB 0.09 0.06 -0.16 -0.04 1.89 1.85 2dcwA19 ILE 2 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.36 2dcwA19 ILE 2 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.12 2dcwA19 ILE 2 HG23 0.03 0.00 0.00 -0.04 0.93 0.93 2dcwA19 ILE 2 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 2dcwA19 THR 3 H 0.05 0.04 0.13 -0.55 8.28 7.94 2dcwA19 THR 3 HA 0.00 0.05 0.44 -0.75 4.39 4.13 2dcwA19 THR 3 HB 0.03 0.01 0.22 -0.04 4.32 4.54 2dcwA19 THR 3 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2dcwA19 CYS 4 H 0.00 0.25 0.40 -0.55 8.50 8.60 2dcwA19 CYS 4 HA 0.02 0.23 0.76 -0.75 4.58 4.83 2dcwA19 CYS 4 HB2 0.04 -0.06 -0.09 -0.04 2.97 2.81 2dcwA19 CYS 4 HB3 0.03 0.07 -0.16 -0.04 2.97 2.87 2dcwA19 LEU 5 H 0.03 0.23 0.01 -0.55 8.37 8.09 2dcwA19 LEU 5 HA 0.04 0.15 0.73 -0.75 4.35 4.51 2dcwA19 LEU 5 HB2 0.02 -0.08 0.08 -0.04 1.64 1.63 2dcwA19 LEU 5 HB3 0.02 0.02 -0.10 -0.04 1.64 1.54 2dcwA19 LEU 5 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 2dcwA19 LEU 5 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 2dcwA19 LEU 5 HD23 0.02 0.05 -0.09 -0.04 0.89 0.83 2dcwA19 PHE 6 H 0.11 0.24 0.07 -0.55 8.34 8.21 2dcwA19 PHE 6 HA -0.31 0.08 0.56 -0.75 4.62 4.20 2dcwA19 PHE 6 HB2 -0.12 0.03 0.01 -0.04 3.15 3.03 2dcwA19 PHE 6 HB3 -0.13 0.14 -0.04 -0.04 3.06 2.99 2dcwA19 PHE 6 HD2 -0.24 0.03 -0.03 -0.04 7.28 7.00 2dcwA19 PHE 6 HE2 -0.17 0.05 -0.02 -0.04 7.38 7.20 2dcwA19 PHE 6 HZ -0.05 0.02 -0.00 -0.04 7.32 7.24 2dcwA19 ARG 7 H -1.55 0.10 0.05 -0.55 8.46 6.50 2dcwA19 ARG 7 HA -0.17 0.05 0.29 -0.75 4.34 3.76 2dcwA19 ARG 7 HB2 -0.12 0.05 -0.01 -0.04 1.90 1.78 2dcwA19 ARG 7 HB3 -0.21 -0.01 0.06 -0.04 1.80 1.60 2dcwA19 ARG 7 HG2 -0.74 0.02 0.04 -0.04 1.67 0.95 2dcwA19 ARG 7 HG3 -0.62 -0.08 0.11 -0.04 1.67 1.04 2dcwA19 ARG 7 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2dcwA19 ARG 7 HD3 -0.06 0.04 -0.14 -0.04 3.22 3.02 2dcwA19 GLY 8 H -0.04 0.23 0.25 -0.55 8.43 8.32 2dcwA19 GLY 8 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2dcwA19 GLY 8 HA3 -0.00 0.11 0.61 -0.51 4.01 4.22 2dcwA19 ALA 9 H -0.01 0.08 0.09 -0.55 8.40 8.01 2dcwA19 ALA 9 HA 0.02 0.19 0.88 -0.75 4.34 4.69 2dcwA19 ALA 9 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 2dcwA19 ARG 10 H 0.03 0.16 0.16 -0.55 8.46 8.26 2dcwA19 ARG 10 HA 0.04 0.20 0.96 -0.75 4.34 4.79 2dcwA19 ARG 10 HB2 0.05 -0.03 0.17 -0.04 1.90 2.04 2dcwA19 ARG 10 HB3 0.10 0.01 -0.01 -0.04 1.80 1.86 2dcwA19 ARG 10 HG2 0.08 0.06 0.05 -0.04 1.67 1.81 2dcwA19 ARG 10 HG3 0.04 -0.00 -0.06 -0.04 1.67 1.61 2dcwA19 ARG 10 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 2dcwA19 ARG 10 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 2dcwA19 CYS 11 H 0.01 0.52 0.18 -0.55 8.50 8.66 2dcwA19 CYS 11 HA -0.07 0.15 0.69 -0.75 4.58 4.60 2dcwA19 CYS 11 HB2 -0.08 0.05 -0.00 -0.04 2.97 2.90 2dcwA19 CYS 11 HB3 -0.02 0.04 -0.33 -0.04 2.97 2.61 2dcwA19 ARG 12 H -0.26 0.22 0.14 -0.55 8.46 8.01 2dcwA19 ARG 12 HA -0.44 0.06 1.01 -0.75 4.34 4.21 2dcwA19 ARG 12 HB2 -1.08 0.21 0.20 -0.04 1.90 1.18 2dcwA19 ARG 12 HB3 -2.30 -0.01 -0.07 -0.04 1.80 -0.62 2dcwA19 ARG 12 HG2 -0.36 -0.08 -0.24 -0.04 1.67 0.95 2dcwA19 ARG 12 HG3 -0.51 0.06 -0.18 -0.04 1.67 1.00 2dcwA19 ARG 12 HD2 -0.55 0.04 -0.10 -0.04 3.22 2.57 2dcwA19 ARG 12 HD3 -0.30 -0.09 0.03 -0.04 3.22 2.83 2dcwA19 VAL 13 H -0.45 0.56 0.20 -0.55 8.24 8.00 2dcwA19 VAL 13 HA -0.28 0.08 0.35 -0.75 4.13 3.52 2dcwA19 VAL 13 HB -0.57 0.03 0.00 -0.04 2.12 1.55 2dcwA19 VAL 13 HG13 -0.28 0.01 -0.05 -0.04 0.97 0.60 2dcwA19 VAL 13 HG23 -1.59 0.03 0.17 -0.04 0.95 -0.49 2dcwA19 TYR 14 H -0.59 0.08 -0.08 -0.55 8.29 7.15 2dcwA19 TYR 14 HA -0.07 0.22 0.65 -0.75 4.56 4.61 2dcwA19 TYR 14 HB2 -0.06 -0.03 0.07 -0.04 3.06 2.99 2dcwA19 TYR 14 HB3 -0.04 0.03 0.15 -0.04 2.98 3.09 2dcwA19 TYR 14 HD2 -0.03 0.04 -0.02 -0.04 7.15 7.10 2dcwA19 TYR 14 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.80 2dcwA19 SER 15 H -0.15 0.27 -0.87 -0.55 8.46 7.16 2dcwA19 SER 15 HA -0.07 -0.02 0.38 -0.75 4.49 4.04 2dcwA19 SER 15 HB2 -0.19 -0.12 0.15 -0.04 3.95 3.75 2dcwA19 SER 15 HB3 -0.08 0.21 -0.06 -0.04 3.93 3.95 2dcwA19 GLY 16 H -0.03 -0.01 0.09 -0.55 8.43 7.94 2dcwA19 GLY 16 HA2 -0.01 0.08 0.38 -0.51 4.01 3.95 2dcwA19 GLY 16 HA3 -0.01 -0.10 0.43 -0.51 4.01 3.82 2dcwA19 ARG 17 H -0.01 0.01 0.11 -0.55 8.46 8.01 2dcwA19 ARG 17 HA -0.02 0.08 0.41 -0.75 4.34 4.06 2dcwA19 ARG 17 HB2 -0.03 -0.06 0.17 -0.04 1.90 1.94 2dcwA19 ARG 17 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.83 2dcwA19 ARG 17 HG2 -0.01 -0.09 0.07 -0.04 1.67 1.60 2dcwA19 ARG 17 HG3 -0.01 0.12 -0.13 -0.04 1.67 1.61 2dcwA19 ARG 17 HD2 -0.02 0.10 -0.07 -0.04 3.22 3.18 2dcwA19 ARG 17 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 2dcwA19 SER 18 H -0.03 0.03 0.13 -0.55 8.46 8.05 2dcwA19 SER 18 HA -0.01 0.11 0.54 -0.75 4.49 4.38 2dcwA19 SER 18 HB2 -0.03 0.08 0.11 -0.04 3.95 4.07 2dcwA19 SER 18 HB3 0.02 -0.10 0.24 -0.04 3.93 4.05 2dcwA19 CYS 19 H 0.05 -0.02 0.13 -0.55 8.50 8.11 2dcwA19 CYS 19 HA 0.03 -0.04 0.40 -0.75 4.58 4.22 2dcwA19 CYS 19 HB2 0.09 0.00 -0.53 -0.04 2.97 2.49 2dcwA19 CYS 19 HB3 0.09 -0.02 -0.07 -0.04 2.97 2.92 2dcwA19 CYS 20 H 0.07 0.52 0.04 -0.55 8.50 8.59 2dcwA19 CYS 20 HA 0.08 0.08 0.26 -0.75 4.58 4.25 2dcwA19 CYS 20 HB2 0.21 -0.01 -0.12 -0.04 2.97 3.02 2dcwA19 CYS 20 HB3 0.20 -0.07 0.07 -0.04 2.97 3.14 2dcwA19 PHE 21 H 0.29 0.11 0.09 -0.55 8.34 8.28 2dcwA19 PHE 21 HA 0.11 0.09 0.53 -0.75 4.62 4.59 2dcwA19 PHE 21 HB2 0.08 -0.01 0.17 -0.04 3.15 3.36 2dcwA19 PHE 21 HB3 0.11 0.01 0.07 -0.04 3.06 3.22 2dcwA19 PHE 21 HD2 0.05 0.00 -0.00 -0.04 7.28 7.29 2dcwA19 PHE 21 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 2dcwA19 PHE 21 HZ 0.02 0.00 0.00 -0.04 7.32 7.30 2dcwA19 GLY 22 H 0.18 0.23 0.23 -0.55 8.43 8.53 2dcwA19 GLY 22 HA2 0.10 0.03 0.34 -0.51 4.01 3.97 2dcwA19 GLY 22 HA3 0.16 0.16 0.73 -0.51 4.01 4.55 2dcwA19 TYR 23 H 0.23 0.49 -0.16 -0.55 8.29 8.29 2dcwA19 TYR 23 HA -0.31 0.02 0.90 -0.75 4.56 4.41 2dcwA19 TYR 23 HB2 -0.05 -0.02 -0.19 -0.04 3.06 2.76 2dcwA19 TYR 23 HB3 -0.19 0.11 -0.17 -0.04 2.98 2.68 2dcwA19 TYR 23 HD2 -0.13 0.01 -0.63 -0.04 7.15 6.36 2dcwA19 TYR 23 HE2 -0.15 0.04 -0.05 -0.04 6.85 6.66 2dcwA19 TYR 24 H -0.52 0.84 0.26 -0.55 8.29 8.32 2dcwA19 TYR 24 HA 0.01 0.08 0.93 -0.75 4.56 4.84 2dcwA19 TYR 24 HB2 -0.04 -0.01 0.14 -0.04 3.06 3.10 2dcwA19 TYR 24 HB3 -0.00 0.03 -0.07 -0.04 2.98 2.89 2dcwA19 TYR 24 HD2 -0.01 -0.04 -0.39 -0.04 7.15 6.67 2dcwA19 TYR 24 HE2 -0.05 -0.09 -0.12 -0.04 6.85 6.55 2dcwA19 CYS 25 H 0.14 0.18 0.16 -0.55 8.50 8.44 2dcwA19 CYS 25 HA 0.07 0.13 0.92 -0.75 4.58 4.95 2dcwA19 CYS 25 HB2 0.00 -0.02 -0.09 -0.04 2.97 2.83 2dcwA19 CYS 25 HB3 -0.03 0.04 0.03 -0.04 2.97 2.98 2dcwA19 ARG 26 H 0.03 0.68 0.29 -0.55 8.46 8.90 2dcwA19 ARG 26 HA -0.08 0.17 0.87 -0.75 4.34 4.55 2dcwA19 ARG 26 HB2 0.05 0.06 -0.00 -0.04 1.90 1.97 2dcwA19 ARG 26 HB3 -0.02 0.09 0.03 -0.04 1.80 1.85 2dcwA19 ARG 26 HG2 -0.06 0.06 -0.35 -0.04 1.67 1.28 2dcwA19 ARG 26 HG3 0.21 -0.03 -0.15 -0.04 1.67 1.66 2dcwA19 ARG 26 HD2 -0.07 0.05 0.01 -0.04 3.22 3.16 2dcwA19 ARG 26 HD3 -0.22 0.00 -0.01 -0.04 3.22 2.95 2dcwA19 ARG 27 H -0.08 0.17 0.08 -0.55 8.46 8.07 2dcwA19 ARG 27 HA -0.10 0.13 0.71 -0.75 4.34 4.33 2dcwA19 ARG 27 HB2 -0.16 -0.04 -0.10 -0.04 1.90 1.56 2dcwA19 ARG 27 HB3 -0.14 0.03 -0.17 -0.04 1.80 1.48 2dcwA19 ARG 27 HG2 -0.09 -0.01 -0.04 -0.04 1.67 1.49 2dcwA19 ARG 27 HG3 -0.09 0.01 -0.42 -0.04 1.67 1.12 2dcwA19 ARG 27 HD2 -0.11 0.03 -0.07 -0.04 3.22 3.03 2dcwA19 ARG 27 HD3 -0.08 0.00 -0.10 -0.04 3.22 3.01 2dcwA19 ASP 28 H -0.16 0.24 0.16 -0.55 8.40 8.08 2dcwA19 ASP 28 HA 0.01 0.07 0.44 -0.75 4.63 4.39 2dcwA19 ASP 28 HB2 -0.49 -0.05 0.26 -0.04 2.71 2.40 2dcwA19 ASP 28 HB3 0.05 0.04 0.04 -0.04 2.70 2.78 2dcwA19 PHE 29 H -0.67 0.10 0.07 -0.55 8.34 7.29 2dcwA19 PHE 29 HA -0.01 0.24 0.68 -0.75 4.62 4.78 2dcwA19 PHE 29 HB2 -0.00 0.09 0.00 -0.04 3.15 3.20 2dcwA19 PHE 29 HB3 -0.00 0.07 -0.08 -0.04 3.06 3.01 2dcwA19 PHE 29 HD2 0.00 0.10 -0.31 -0.04 7.28 7.03 2dcwA19 PHE 29 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 2dcwA19 PHE 29 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2dcwA19 PRO 30 HA 0.02 -0.02 0.38 -0.51 4.44 4.31 2dcwA19 PRO 30 HB2 0.08 0.04 0.17 -0.04 2.28 2.53 2dcwA19 PRO 30 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2dcwA19 PRO 30 HG2 0.06 0.05 0.10 -0.04 2.03 2.19 2dcwA19 PRO 30 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2dcwA19 PRO 30 HD2 0.18 0.12 0.17 -0.04 3.68 4.10 2dcwA19 PRO 30 HD3 0.11 0.17 0.18 -0.04 3.65 4.07 2dcwA19 GLY 31 H -0.02 0.06 0.32 -0.55 8.43 8.24 2dcwA19 GLY 31 HA2 0.02 0.00 0.33 -0.51 4.01 3.86 2dcwA19 GLY 31 HA3 0.08 0.20 0.93 -0.51 4.01 4.71 2dcwA19 SER 32 H -0.13 0.03 0.26 -0.55 8.46 8.08 2dcwA19 SER 32 HA -0.16 0.22 0.96 -0.75 4.49 4.75 2dcwA19 SER 32 HB2 -0.42 -0.01 0.23 -0.04 3.95 3.71 2dcwA19 SER 32 HB3 -0.76 0.11 0.10 -0.04 3.93 3.34 2dcwA19 ILE 33 H -0.02 0.09 0.26 -0.55 8.25 8.03 2dcwA19 ILE 33 HA -0.08 0.22 0.98 -0.75 4.18 4.54 2dcwA19 ILE 33 HB 0.15 0.07 0.00 -0.04 1.89 2.07 2dcwA19 ILE 33 HG12 0.48 -0.03 -0.10 -0.04 1.49 1.81 2dcwA19 ILE 33 HG13 0.18 -0.04 0.14 -0.04 1.21 1.45 2dcwA19 ILE 33 HG23 0.21 -0.00 0.08 -0.04 0.93 1.17 2dcwA19 ILE 33 HD13 0.33 0.02 -0.00 -0.04 0.88 1.19 2dcwA19 PHE 34 H 0.13 0.01 0.27 -0.55 8.34 8.20 2dcwA19 PHE 34 HA -0.09 0.10 1.12 -0.75 4.62 5.00 2dcwA19 PHE 34 HB2 -0.05 -0.06 0.12 -0.04 3.15 3.12 2dcwA19 PHE 34 HB3 -0.04 0.16 0.06 -0.04 3.06 3.20 2dcwA19 PHE 34 HD2 -0.02 -0.10 -0.31 -0.04 7.28 6.81 2dcwA19 PHE 34 HE2 0.02 0.02 -0.09 -0.04 7.38 7.29 2dcwA19 PHE 34 HZ 0.02 0.03 -0.07 -0.04 7.32 7.26 2dcwA19 GLY 35 H -0.04 0.92 0.45 -0.55 8.43 9.22 2dcwA19 GLY 35 HA2 -0.01 0.03 0.74 -0.51 4.01 4.25 2dcwA19 GLY 35 HA3 -0.05 0.20 0.57 -0.51 4.01 4.22 2dcwA19 THR 36 H -0.01 0.31 0.14 -0.55 8.28 8.18 2dcwA19 THR 36 HA 0.01 0.18 1.08 -0.75 4.39 4.91 2dcwA19 THR 36 HB 0.02 -0.01 -0.05 -0.04 4.32 4.24 2dcwA19 THR 36 HG23 0.01 0.07 0.08 -0.04 1.22 1.35 2dcwA19 CYS 37 H 0.01 0.50 0.28 -0.55 8.50 8.74 2dcwA19 CYS 37 HA 0.04 0.12 0.85 -0.75 4.58 4.84 2dcwA19 CYS 37 HB2 0.01 -0.03 -0.10 -0.04 2.97 2.80 2dcwA19 CYS 37 HB3 -0.01 -0.14 0.04 -0.04 2.97 2.82 2dcwA19 SER 38 H 0.03 0.72 0.33 -0.55 8.46 9.00 2dcwA19 SER 38 HA -0.03 0.11 0.92 -0.75 4.49 4.73 2dcwA19 SER 38 HB2 0.20 -0.01 -0.05 -0.04 3.95 4.05 2dcwA19 SER 38 HB3 -0.04 0.07 0.02 -0.04 3.93 3.95 2dcwA19 ARG 39 H -0.18 0.11 0.16 -0.55 8.46 8.00 2dcwA19 ARG 39 HA -0.96 0.12 0.59 -0.75 4.34 3.33 2dcwA19 ARG 39 HB2 -0.31 -0.02 0.05 -0.04 1.90 1.58 2dcwA19 ARG 39 HB3 -0.81 0.09 0.12 -0.04 1.80 1.17 2dcwA19 ARG 39 HG2 -0.16 0.05 0.04 -0.04 1.67 1.56 2dcwA19 ARG 39 HG3 -0.04 -0.09 0.07 -0.04 1.67 1.57 2dcwA19 ARG 39 HD2 -0.11 0.01 0.08 -0.04 3.22 3.16 2dcwA19 ARG 39 HD3 -0.06 0.04 0.04 -0.04 3.22 3.20 2dcwA19 ARG 40 H -0.59 0.90 0.35 -0.55 8.46 8.57 2dcwA19 ARG 40 HA 0.02 0.13 0.66 -0.75 4.34 4.40 2dcwA19 ARG 40 HB2 -0.10 -0.05 -0.34 -0.04 1.90 1.36 2dcwA19 ARG 40 HB3 -0.02 0.01 0.13 -0.04 1.80 1.88 2dcwA19 ARG 40 HG2 0.28 -0.03 0.05 -0.04 1.67 1.93 2dcwA19 ARG 40 HG3 0.68 0.01 -0.05 -0.04 1.67 2.27 2dcwA19 ARG 40 HD2 0.24 0.01 -0.04 -0.04 3.22 3.39 2dcwA19 ARG 40 HD3 0.18 0.01 -0.14 -0.04 3.22 3.24 2dcwA19 ASN 41 H 0.01 0.30 -0.62 -0.55 8.53 7.68 2dcwA19 ASN 41 HA -0.02 0.19 0.89 -0.75 4.76 5.07 2dcwA19 ASN 41 HB2 -0.03 0.04 0.08 -0.04 2.88 2.93 2dcwA19 ASN 41 HB3 -0.08 0.02 -0.07 -0.04 2.79 2.63 2dcwA19 ASN 41 HD21 -0.06 0.03 0.01 -0.04 7.03 6.96 2dcwA19 ASN 41 HD22 -0.08 -0.02 0.02 -0.04 7.74 7.63 2dcwA19 PHE 42 H -0.09 0.17 -0.19 -0.55 8.34 7.67 2dcwA19 PHE 42 HA 0.01 0.25 0.68 -0.75 4.62 4.80 2dcwA19 PHE 42 HB2 0.03 0.02 0.02 -0.04 3.15 3.18 2dcwA19 PHE 42 HB3 0.06 0.05 -0.17 -0.04 3.06 2.96 2dcwA19 PHE 42 HD2 0.07 -0.07 -0.15 -0.04 7.28 7.10 2dcwA19 PHE 42 HE2 0.12 0.00 -0.05 -0.04 7.38 7.42 2dcwA19 PHE 42 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26