============================================================================= 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 15.928 -3.591 9.267 -99.200 -91.000 PHE 6 1.000 2.878 -11.305 3.303 -99.200 -91.000 TYR 14 0.840 5.716 11.404 -3.279 -99.200 -91.000 PHE 21 1.000 4.276 -12.205 -8.263 -99.200 -91.000 TYR 23 0.840 -0.547 -9.145 -0.730 -99.200 -91.000 TYR 24 0.840 -3.136 -3.214 -5.239 -99.200 -91.000 PHE 29 1.000 -6.466 11.034 4.145 -99.200 -91.000 PHE 34 1.000 4.435 8.679 4.739 -99.200 -91.000 PHE 42 1.000 -7.911 -13.519 -7.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA1 TYR 1 HA -0.00 -0.02 0.16 -0.75 4.56 3.95 2dcwA1 TYR 1 HB2 -0.00 -0.01 0.04 -0.04 3.06 3.05 2dcwA1 TYR 1 HB3 -0.00 -0.01 -0.06 -0.04 2.98 2.87 2dcwA1 TYR 1 HD2 0.00 -0.00 -0.02 -0.04 7.15 7.09 2dcwA1 TYR 1 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 2dcwA1 ILE 2 H 0.12 0.20 0.05 -0.55 8.25 8.06 2dcwA1 ILE 2 HA 0.10 0.07 0.63 -0.75 4.18 4.22 2dcwA1 ILE 2 HB 0.03 -0.01 0.05 -0.04 1.89 1.92 2dcwA1 ILE 2 HG12 0.03 -0.00 0.11 -0.04 1.49 1.59 2dcwA1 ILE 2 HG13 0.03 0.04 0.22 -0.04 1.21 1.47 2dcwA1 ILE 2 HG23 0.03 0.00 0.02 -0.04 0.93 0.94 2dcwA1 ILE 2 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 2dcwA1 THR 3 H 0.06 0.39 0.28 -0.55 8.28 8.45 2dcwA1 THR 3 HA 0.00 0.03 0.46 -0.75 4.39 4.13 2dcwA1 THR 3 HB -0.03 0.05 0.03 -0.04 4.32 4.33 2dcwA1 THR 3 HG23 -0.04 0.01 0.06 -0.04 1.22 1.21 2dcwA1 CYS 4 H -0.00 0.08 0.09 -0.55 8.50 8.12 2dcwA1 CYS 4 HA 0.03 0.22 0.71 -0.75 4.58 4.79 2dcwA1 CYS 4 HB2 0.06 0.07 -0.09 -0.04 2.97 2.96 2dcwA1 CYS 4 HB3 0.04 0.01 -0.04 -0.04 2.97 2.94 2dcwA1 LEU 5 H 0.04 0.29 0.04 -0.55 8.37 8.20 2dcwA1 LEU 5 HA 0.04 0.10 0.51 -0.75 4.35 4.24 2dcwA1 LEU 5 HB2 0.04 0.02 0.06 -0.04 1.64 1.72 2dcwA1 LEU 5 HB3 0.02 -0.00 -0.10 -0.04 1.64 1.51 2dcwA1 LEU 5 HG 0.02 0.00 -0.06 -0.04 1.64 1.55 2dcwA1 LEU 5 HD13 0.00 0.03 -0.10 -0.04 0.93 0.83 2dcwA1 LEU 5 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2dcwA1 PHE 6 H 0.11 0.21 0.14 -0.55 8.34 8.25 2dcwA1 PHE 6 HA -0.25 0.10 0.68 -0.75 4.62 4.39 2dcwA1 PHE 6 HB2 -0.10 0.04 -0.01 -0.04 3.15 3.04 2dcwA1 PHE 6 HB3 -0.11 0.09 -0.06 -0.04 3.06 2.94 2dcwA1 PHE 6 HD2 -0.19 0.05 -0.01 -0.04 7.28 7.08 2dcwA1 PHE 6 HE2 -0.15 0.02 0.00 -0.04 7.38 7.22 2dcwA1 PHE 6 HZ -0.08 0.00 0.01 -0.04 7.32 7.21 2dcwA1 ARG 7 H -1.72 0.10 0.06 -0.55 8.46 6.35 2dcwA1 ARG 7 HA -0.27 0.05 0.33 -0.75 4.34 3.69 2dcwA1 ARG 7 HB2 -0.25 0.04 -0.01 -0.04 1.90 1.64 2dcwA1 ARG 7 HB3 -0.41 -0.00 0.05 -0.04 1.80 1.40 2dcwA1 ARG 7 HG2 -1.55 0.01 0.06 -0.04 1.67 0.15 2dcwA1 ARG 7 HG3 -1.41 -0.04 0.12 -0.04 1.67 0.30 2dcwA1 ARG 7 HD2 -0.22 0.02 -0.02 -0.04 3.22 2.96 2dcwA1 ARG 7 HD3 -0.18 0.00 -0.01 -0.04 3.22 2.99 2dcwA1 GLY 8 H -0.08 0.18 0.28 -0.55 8.43 8.26 2dcwA1 GLY 8 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 2dcwA1 GLY 8 HA3 -0.04 0.16 0.82 -0.51 4.01 4.44 2dcwA1 ALA 9 H -0.03 0.06 0.23 -0.55 8.40 8.12 2dcwA1 ALA 9 HA 0.00 0.18 0.91 -0.75 4.34 4.68 2dcwA1 ALA 9 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 2dcwA1 ARG 10 H 0.02 0.15 0.18 -0.55 8.46 8.25 2dcwA1 ARG 10 HA 0.03 0.19 0.89 -0.75 4.34 4.69 2dcwA1 ARG 10 HB2 0.05 -0.02 0.14 -0.04 1.90 2.03 2dcwA1 ARG 10 HB3 0.09 -0.01 0.01 -0.04 1.80 1.85 2dcwA1 ARG 10 HG2 0.04 0.02 -0.05 -0.04 1.67 1.65 2dcwA1 ARG 10 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 2dcwA1 ARG 10 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 2dcwA1 ARG 10 HD3 0.15 -0.06 0.00 -0.04 3.22 3.28 2dcwA1 CYS 11 H -0.01 0.52 0.05 -0.55 8.50 8.51 2dcwA1 CYS 11 HA -0.10 0.05 0.54 -0.75 4.58 4.32 2dcwA1 CYS 11 HB2 -0.06 0.10 -0.11 -0.04 2.97 2.86 2dcwA1 CYS 11 HB3 -0.02 0.12 -0.31 -0.04 2.97 2.71 2dcwA1 ARG 12 H -0.32 0.15 0.10 -0.55 8.46 7.82 2dcwA1 ARG 12 HA -0.39 0.03 0.94 -0.75 4.34 4.17 2dcwA1 ARG 12 HB2 -0.95 0.17 0.14 -0.04 1.90 1.21 2dcwA1 ARG 12 HB3 -2.32 -0.03 0.04 -0.04 1.80 -0.55 2dcwA1 ARG 12 HG2 -0.37 -0.07 -0.26 -0.04 1.67 0.93 2dcwA1 ARG 12 HG3 -0.49 0.05 -0.19 -0.04 1.67 1.00 2dcwA1 ARG 12 HD2 -0.90 -0.01 -0.02 -0.04 3.22 2.24 2dcwA1 ARG 12 HD3 -0.29 -0.04 0.03 -0.04 3.22 2.88 2dcwA1 VAL 13 H -0.39 0.57 0.26 -0.55 8.24 8.13 2dcwA1 VAL 13 HA -0.24 0.10 0.36 -0.75 4.13 3.60 2dcwA1 VAL 13 HB -0.53 0.03 0.02 -0.04 2.12 1.59 2dcwA1 VAL 13 HG13 -0.25 -0.00 0.01 -0.04 0.97 0.69 2dcwA1 VAL 13 HG23 -1.50 0.01 0.17 -0.04 0.95 -0.41 2dcwA1 TYR 14 H -0.57 0.06 -0.09 -0.55 8.29 7.15 2dcwA1 TYR 14 HA -0.04 0.22 0.65 -0.75 4.56 4.63 2dcwA1 TYR 14 HB2 -0.03 -0.04 0.07 -0.04 3.06 3.01 2dcwA1 TYR 14 HB3 -0.02 0.04 0.15 -0.04 2.98 3.11 2dcwA1 TYR 14 HD2 0.00 0.05 -0.04 -0.04 7.15 7.12 2dcwA1 TYR 14 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 2dcwA1 SER 15 H -0.13 0.32 -0.92 -0.55 8.46 7.19 2dcwA1 SER 15 HA -0.07 -0.03 0.34 -0.75 4.49 3.97 2dcwA1 SER 15 HB2 -0.09 -0.11 0.12 -0.04 3.95 3.83 2dcwA1 SER 15 HB3 -0.19 -0.16 0.13 -0.04 3.93 3.66 2dcwA1 GLY 16 H -0.01 0.00 0.08 -0.55 8.43 7.95 2dcwA1 GLY 16 HA2 0.02 0.12 0.45 -0.51 4.01 4.09 2dcwA1 GLY 16 HA3 0.02 -0.09 0.43 -0.51 4.01 3.85 2dcwA1 ARG 17 H 0.02 0.03 0.13 -0.55 8.46 8.09 2dcwA1 ARG 17 HA 0.02 0.01 0.40 -0.75 4.34 4.01 2dcwA1 ARG 17 HB2 0.03 -0.05 0.16 -0.04 1.90 2.00 2dcwA1 ARG 17 HB3 0.03 0.09 0.02 -0.04 1.80 1.90 2dcwA1 ARG 17 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 2dcwA1 ARG 17 HG3 0.03 -0.03 0.07 -0.04 1.67 1.70 2dcwA1 ARG 17 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 2dcwA1 ARG 17 HD3 0.03 0.02 -0.05 -0.04 3.22 3.19 2dcwA1 SER 18 H 0.03 0.01 0.16 -0.55 8.46 8.12 2dcwA1 SER 18 HA 0.03 0.12 0.41 -0.75 4.49 4.29 2dcwA1 SER 18 HB2 0.06 0.04 0.08 -0.04 3.95 4.09 2dcwA1 SER 18 HB3 0.06 -0.08 0.19 -0.04 3.93 4.06 2dcwA1 CYS 19 H 0.07 0.02 0.13 -0.55 8.50 8.17 2dcwA1 CYS 19 HA 0.06 -0.01 0.45 -0.75 4.58 4.32 2dcwA1 CYS 19 HB2 0.10 -0.06 0.04 -0.04 2.97 3.01 2dcwA1 CYS 19 HB3 0.11 0.06 -0.11 -0.04 2.97 2.99 2dcwA1 CYS 20 H 0.09 0.48 0.15 -0.55 8.50 8.67 2dcwA1 CYS 20 HA 0.12 0.03 0.36 -0.75 4.58 4.34 2dcwA1 CYS 20 HB2 0.13 0.03 -0.02 -0.04 2.97 3.07 2dcwA1 CYS 20 HB3 0.17 -0.10 0.09 -0.04 2.97 3.09 2dcwA1 PHE 21 H 0.27 0.08 0.12 -0.55 8.34 8.25 2dcwA1 PHE 21 HA 0.07 0.06 0.47 -0.75 4.62 4.47 2dcwA1 PHE 21 HB2 0.05 0.01 0.13 -0.04 3.15 3.30 2dcwA1 PHE 21 HB3 0.07 0.01 0.10 -0.04 3.06 3.20 2dcwA1 PHE 21 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 2dcwA1 PHE 21 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2dcwA1 PHE 21 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2dcwA1 GLY 22 H -0.43 0.16 0.18 -0.55 8.43 7.79 2dcwA1 GLY 22 HA2 -0.40 -0.00 0.33 -0.51 4.01 3.42 2dcwA1 GLY 22 HA3 -0.29 0.10 0.50 -0.51 4.01 3.81 2dcwA1 TYR 23 H 0.03 0.40 -0.29 -0.55 8.29 7.89 2dcwA1 TYR 23 HA -0.38 0.10 0.90 -0.75 4.56 4.42 2dcwA1 TYR 23 HB2 -0.04 -0.00 -0.21 -0.04 3.06 2.76 2dcwA1 TYR 23 HB3 -0.12 0.03 -0.16 -0.04 2.98 2.68 2dcwA1 TYR 23 HD2 -0.13 0.12 -0.54 -0.04 7.15 6.56 2dcwA1 TYR 23 HE2 -0.13 -0.02 -0.04 -0.04 6.85 6.62 2dcwA1 TYR 24 H -0.67 0.41 0.17 -0.55 8.29 7.66 2dcwA1 TYR 24 HA 0.03 0.20 0.93 -0.75 4.56 4.96 2dcwA1 TYR 24 HB2 -0.01 -0.03 0.08 -0.04 3.06 3.06 2dcwA1 TYR 24 HB3 -0.01 0.02 -0.03 -0.04 2.98 2.92 2dcwA1 TYR 24 HD2 -0.03 -0.04 -0.26 -0.04 7.15 6.78 2dcwA1 TYR 24 HE2 -0.05 -0.07 -0.08 -0.04 6.85 6.61 2dcwA1 CYS 25 H 0.16 0.18 0.12 -0.55 8.50 8.41 2dcwA1 CYS 25 HA 0.10 0.21 0.96 -0.75 4.58 5.10 2dcwA1 CYS 25 HB2 0.03 -0.04 -0.15 -0.04 2.97 2.78 2dcwA1 CYS 25 HB3 0.00 0.01 0.05 -0.04 2.97 2.98 2dcwA1 ARG 26 H 0.07 0.51 0.26 -0.55 8.46 8.75 2dcwA1 ARG 26 HA -0.07 0.13 0.85 -0.75 4.34 4.50 2dcwA1 ARG 26 HB2 0.04 0.06 0.08 -0.04 1.90 2.03 2dcwA1 ARG 26 HB3 -0.04 0.03 0.08 -0.04 1.80 1.83 2dcwA1 ARG 26 HG2 -0.19 -0.05 -0.29 -0.04 1.67 1.10 2dcwA1 ARG 26 HG3 0.07 0.01 -0.08 -0.04 1.67 1.63 2dcwA1 ARG 26 HD2 -0.17 0.00 -0.05 -0.04 3.22 2.96 2dcwA1 ARG 26 HD3 -0.10 0.02 -0.00 -0.04 3.22 3.10 2dcwA1 ARG 27 H -0.07 0.08 0.09 -0.55 8.46 8.01 2dcwA1 ARG 27 HA -0.10 0.13 0.43 -0.75 4.34 4.05 2dcwA1 ARG 27 HB2 -0.09 0.01 0.02 -0.04 1.90 1.80 2dcwA1 ARG 27 HB3 -0.15 -0.09 0.01 -0.04 1.80 1.54 2dcwA1 ARG 27 HG2 -0.14 0.00 -0.22 -0.04 1.67 1.27 2dcwA1 ARG 27 HG3 -0.12 0.03 -0.09 -0.04 1.67 1.45 2dcwA1 ARG 27 HD2 -0.10 -0.07 0.01 -0.04 3.22 3.02 2dcwA1 ARG 27 HD3 -0.14 0.22 -0.01 -0.04 3.22 3.26 2dcwA1 ASP 28 H -0.24 0.13 0.17 -0.55 8.40 7.92 2dcwA1 ASP 28 HA -0.00 0.17 0.72 -0.75 4.63 4.76 2dcwA1 ASP 28 HB2 -0.60 -0.05 0.23 -0.04 2.71 2.26 2dcwA1 ASP 28 HB3 0.04 0.01 -0.00 -0.04 2.70 2.71 2dcwA1 PHE 29 H -0.57 0.08 0.15 -0.55 8.34 7.45 2dcwA1 PHE 29 HA -0.00 0.18 0.48 -0.75 4.62 4.53 2dcwA1 PHE 29 HB2 0.00 0.08 -0.04 -0.04 3.15 3.15 2dcwA1 PHE 29 HB3 0.00 0.13 -0.03 -0.04 3.06 3.12 2dcwA1 PHE 29 HD2 0.01 0.12 -0.43 -0.04 7.28 6.93 2dcwA1 PHE 29 HE2 0.01 0.05 -0.11 -0.04 7.38 7.30 2dcwA1 PHE 29 HZ 0.00 0.00 -0.03 -0.04 7.32 7.26 2dcwA1 PRO 30 HA 0.03 -0.01 0.40 -0.51 4.44 4.36 2dcwA1 PRO 30 HB2 0.06 0.06 0.14 -0.04 2.28 2.50 2dcwA1 PRO 30 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2dcwA1 PRO 30 HG2 0.10 0.05 0.12 -0.04 2.03 2.26 2dcwA1 PRO 30 HG3 0.06 0.06 0.10 -0.04 2.03 2.20 2dcwA1 PRO 30 HD2 0.20 0.13 0.20 -0.04 3.68 4.16 2dcwA1 PRO 30 HD3 0.08 0.14 0.13 -0.04 3.65 3.97 2dcwA1 GLY 31 H -0.00 0.07 0.41 -0.55 8.43 8.36 2dcwA1 GLY 31 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 2dcwA1 GLY 31 HA3 0.10 0.21 0.95 -0.51 4.01 4.75 2dcwA1 SER 32 H -0.13 0.08 0.33 -0.55 8.46 8.19 2dcwA1 SER 32 HA -0.15 0.22 0.96 -0.75 4.49 4.76 2dcwA1 SER 32 HB2 -1.07 0.11 0.16 -0.04 3.95 3.10 2dcwA1 SER 32 HB3 -0.42 -0.05 0.12 -0.04 3.93 3.53 2dcwA1 ILE 33 H -0.05 0.07 0.26 -0.55 8.25 7.99 2dcwA1 ILE 33 HA -0.06 0.23 0.99 -0.75 4.18 4.58 2dcwA1 ILE 33 HB 0.11 0.07 0.01 -0.04 1.89 2.04 2dcwA1 ILE 33 HG12 0.39 -0.06 -0.12 -0.04 1.49 1.66 2dcwA1 ILE 33 HG13 0.02 -0.02 0.13 -0.04 1.21 1.31 2dcwA1 ILE 33 HG23 0.16 -0.01 0.08 -0.04 0.93 1.12 2dcwA1 ILE 33 HD13 0.33 0.02 -0.00 -0.04 0.88 1.19 2dcwA1 PHE 34 H 0.14 -0.01 0.24 -0.55 8.34 8.16 2dcwA1 PHE 34 HA -0.10 0.07 1.00 -0.75 4.62 4.83 2dcwA1 PHE 34 HB2 -0.05 -0.02 0.11 -0.04 3.15 3.14 2dcwA1 PHE 34 HB3 -0.04 0.13 0.00 -0.04 3.06 3.11 2dcwA1 PHE 34 HD2 -0.03 -0.10 -0.28 -0.04 7.28 6.83 2dcwA1 PHE 34 HE2 0.02 0.03 -0.06 -0.04 7.38 7.33 2dcwA1 PHE 34 HZ 0.03 0.04 -0.05 -0.04 7.32 7.30 2dcwA1 GLY 35 H -0.05 0.33 0.09 -0.55 8.43 8.26 2dcwA1 GLY 35 HA2 -0.02 0.03 0.62 -0.51 4.01 4.14 2dcwA1 GLY 35 HA3 -0.05 0.30 0.48 -0.51 4.01 4.23 2dcwA1 THR 36 H -0.00 0.58 0.28 -0.55 8.28 8.59 2dcwA1 THR 36 HA 0.01 0.02 0.86 -0.75 4.39 4.52 2dcwA1 THR 36 HB 0.03 0.00 -0.07 -0.04 4.32 4.24 2dcwA1 THR 36 HG23 0.02 -0.01 0.09 -0.04 1.22 1.27 2dcwA1 CYS 37 H 0.02 0.44 0.24 -0.55 8.50 8.65 2dcwA1 CYS 37 HA 0.08 0.21 0.85 -0.75 4.58 4.97 2dcwA1 CYS 37 HB2 0.02 -0.02 -0.09 -0.04 2.97 2.85 2dcwA1 CYS 37 HB3 -0.01 -0.10 -0.06 -0.04 2.97 2.76 2dcwA1 SER 38 H 0.12 0.58 0.33 -0.55 8.46 8.94 2dcwA1 SER 38 HA 0.05 0.12 0.92 -0.75 4.49 4.83 2dcwA1 SER 38 HB2 0.25 -0.03 -0.01 -0.04 3.95 4.12 2dcwA1 SER 38 HB3 0.05 0.06 0.06 -0.04 3.93 4.05 2dcwA1 ARG 39 H -0.12 0.10 0.17 -0.55 8.46 8.06 2dcwA1 ARG 39 HA -1.54 0.11 0.65 -0.75 4.34 2.81 2dcwA1 ARG 39 HB2 -0.53 0.10 0.12 -0.04 1.90 1.56 2dcwA1 ARG 39 HB3 -0.34 -0.05 0.14 -0.04 1.80 1.52 2dcwA1 ARG 39 HG2 -0.14 -0.10 0.17 -0.04 1.67 1.56 2dcwA1 ARG 39 HG3 -0.14 0.10 -0.01 -0.04 1.67 1.58 2dcwA1 ARG 39 HD2 -0.01 -0.03 0.08 -0.04 3.22 3.22 2dcwA1 ARG 39 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.18 2dcwA1 ARG 40 H -0.80 0.59 0.36 -0.55 8.46 8.05 2dcwA1 ARG 40 HA -0.53 0.02 0.38 -0.75 4.34 3.46 2dcwA1 ARG 40 HB2 -0.31 0.09 0.09 -0.04 1.90 1.74 2dcwA1 ARG 40 HB3 -0.09 0.02 0.03 -0.04 1.80 1.72 2dcwA1 ARG 40 HG2 -0.09 -0.01 -0.07 -0.04 1.67 1.46 2dcwA1 ARG 40 HG3 -0.51 -0.01 -0.48 -0.04 1.67 0.63 2dcwA1 ARG 40 HD2 -0.16 -0.08 -0.14 -0.04 3.22 2.80 2dcwA1 ARG 40 HD3 -0.21 0.02 -0.02 -0.04 3.22 2.96 2dcwA1 ASN 41 H 0.08 0.13 0.15 -0.55 8.53 8.36 2dcwA1 ASN 41 HA -0.08 0.18 0.92 -0.75 4.76 5.03 2dcwA1 ASN 41 HB2 0.04 0.02 0.03 -0.04 2.88 2.93 2dcwA1 ASN 41 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.73 2dcwA1 ASN 41 HD21 -0.15 -0.05 -0.09 -0.04 7.03 6.70 2dcwA1 ASN 41 HD22 -0.18 0.03 0.01 -0.04 7.74 7.56 2dcwA1 PHE 42 H -0.49 0.16 0.05 -0.55 8.34 7.50 2dcwA1 PHE 42 HA -0.03 0.23 0.66 -0.75 4.62 4.73 2dcwA1 PHE 42 HB2 -0.03 0.02 0.04 -0.04 3.15 3.13 2dcwA1 PHE 42 HB3 -0.06 0.05 -0.18 -0.04 3.06 2.83 2dcwA1 PHE 42 HD2 -0.06 0.01 -0.11 -0.04 7.28 7.08 2dcwA1 PHE 42 HE2 -0.05 0.03 -0.00 -0.04 7.38 7.32 2dcwA1 PHE 42 HZ -0.03 0.00 0.00 -0.04 7.32 7.26