============================================================================= 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 16.621 -2.797 6.009 -99.200 -91.000 PHE 6 1.000 2.002 -10.781 3.420 -99.200 -91.000 TYR 14 0.840 5.901 11.406 -2.755 -99.200 -91.000 PHE 21 1.000 6.946 -11.568 -7.594 -99.200 -91.000 TYR 23 0.840 -0.185 -9.058 -0.851 -99.200 -91.000 TYR 24 0.840 -2.836 -3.014 -5.100 -99.200 -91.000 PHE 29 1.000 -7.369 10.946 3.976 -99.200 -91.000 PHE 34 1.000 4.467 8.502 4.816 -99.200 -91.000 PHE 42 1.000 -12.111 -7.107 -11.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA13 TYR 1 HA 0.00 -0.04 0.13 -0.75 4.56 3.89 2dcwA13 TYR 1 HB2 0.00 -0.00 0.07 -0.04 3.06 3.09 2dcwA13 TYR 1 HB3 0.01 0.00 0.20 -0.04 2.98 3.14 2dcwA13 TYR 1 HD2 0.01 0.00 0.04 -0.04 7.15 7.15 2dcwA13 TYR 1 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82 2dcwA13 ILE 2 H 0.00 0.18 -0.01 -0.55 8.25 7.88 2dcwA13 ILE 2 HA 0.02 0.21 0.93 -0.75 4.18 4.60 2dcwA13 ILE 2 HB 0.00 -0.03 0.21 -0.04 1.89 2.04 2dcwA13 ILE 2 HG12 0.04 0.05 -0.14 -0.04 1.49 1.41 2dcwA13 ILE 2 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 2dcwA13 ILE 2 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 2dcwA13 ILE 2 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 2dcwA13 THR 3 H -0.05 0.32 -0.14 -0.55 8.28 7.86 2dcwA13 THR 3 HA -0.04 0.14 0.69 -0.75 4.39 4.42 2dcwA13 THR 3 HB -0.08 -0.02 0.12 -0.04 4.32 4.31 2dcwA13 THR 3 HG23 -0.08 -0.01 -0.25 -0.04 1.22 0.83 2dcwA13 CYS 4 H -0.03 0.14 0.11 -0.55 8.50 8.17 2dcwA13 CYS 4 HA -0.00 0.28 0.79 -0.75 4.58 4.89 2dcwA13 CYS 4 HB2 0.04 0.00 -0.11 -0.04 2.97 2.86 2dcwA13 CYS 4 HB3 0.04 0.08 -0.17 -0.04 2.97 2.87 2dcwA13 LEU 5 H 0.02 0.26 0.00 -0.55 8.37 8.11 2dcwA13 LEU 5 HA 0.01 0.13 0.69 -0.75 4.35 4.42 2dcwA13 LEU 5 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 2dcwA13 LEU 5 HB3 0.00 0.02 -0.11 -0.04 1.64 1.51 2dcwA13 LEU 5 HG -0.00 -0.02 -0.13 -0.04 1.64 1.44 2dcwA13 LEU 5 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 2dcwA13 LEU 5 HD23 -0.00 0.04 -0.08 -0.04 0.89 0.80 2dcwA13 PHE 6 H 0.09 0.21 0.14 -0.55 8.34 8.22 2dcwA13 PHE 6 HA -0.34 0.11 0.67 -0.75 4.62 4.30 2dcwA13 PHE 6 HB2 -0.14 0.01 -0.00 -0.04 3.15 2.97 2dcwA13 PHE 6 HB3 -0.12 0.08 -0.01 -0.04 3.06 2.97 2dcwA13 PHE 6 HD2 -0.27 0.05 -0.02 -0.04 7.28 6.99 2dcwA13 PHE 6 HE2 -0.18 0.03 -0.00 -0.04 7.38 7.19 2dcwA13 PHE 6 HZ -0.03 0.01 0.01 -0.04 7.32 7.26 2dcwA13 ARG 7 H -1.81 0.09 0.07 -0.55 8.46 6.26 2dcwA13 ARG 7 HA -0.19 0.23 0.38 -0.75 4.34 4.00 2dcwA13 ARG 7 HB2 -0.16 0.05 0.06 -0.04 1.90 1.81 2dcwA13 ARG 7 HB3 -0.23 -0.04 0.06 -0.04 1.80 1.56 2dcwA13 ARG 7 HG2 -0.90 0.01 0.05 -0.04 1.67 0.79 2dcwA13 ARG 7 HG3 -1.18 -0.06 0.13 -0.04 1.67 0.52 2dcwA13 ARG 7 HD2 -0.11 0.04 -0.15 -0.04 3.22 2.96 2dcwA13 ARG 7 HD3 -0.09 -0.00 -0.01 -0.04 3.22 3.08 2dcwA13 GLY 8 H -0.05 0.34 0.28 -0.55 8.43 8.45 2dcwA13 GLY 8 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.87 2dcwA13 GLY 8 HA3 -0.01 0.17 0.81 -0.51 4.01 4.47 2dcwA13 ALA 9 H -0.02 0.35 -0.11 -0.55 8.40 8.07 2dcwA13 ALA 9 HA 0.02 0.13 0.70 -0.75 4.34 4.43 2dcwA13 ALA 9 HB3 0.01 0.07 0.07 -0.04 1.41 1.53 2dcwA13 ARG 10 H 0.02 0.11 0.19 -0.55 8.46 8.23 2dcwA13 ARG 10 HA 0.03 0.20 0.86 -0.75 4.34 4.67 2dcwA13 ARG 10 HB2 0.07 -0.03 0.10 -0.04 1.90 1.99 2dcwA13 ARG 10 HB3 0.11 0.01 0.05 -0.04 1.80 1.92 2dcwA13 ARG 10 HG2 0.04 0.06 -0.09 -0.04 1.67 1.64 2dcwA13 ARG 10 HG3 0.04 -0.01 0.05 -0.04 1.67 1.72 2dcwA13 ARG 10 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2dcwA13 ARG 10 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.23 2dcwA13 CYS 11 H -0.01 0.73 0.31 -0.55 8.50 8.99 2dcwA13 CYS 11 HA -0.09 0.06 0.63 -0.75 4.58 4.42 2dcwA13 CYS 11 HB2 -0.07 0.08 -0.09 -0.04 2.97 2.85 2dcwA13 CYS 11 HB3 -0.03 0.05 -0.34 -0.04 2.97 2.61 2dcwA13 ARG 12 H -0.31 0.15 0.12 -0.55 8.46 7.86 2dcwA13 ARG 12 HA -0.55 0.08 1.02 -0.75 4.34 4.14 2dcwA13 ARG 12 HB2 -0.95 0.03 0.11 -0.04 1.90 1.05 2dcwA13 ARG 12 HB3 -2.90 -0.01 0.03 -0.04 1.80 -1.12 2dcwA13 ARG 12 HG2 -0.33 -0.04 -0.07 -0.04 1.67 1.19 2dcwA13 ARG 12 HG3 -0.40 0.06 -0.13 -0.04 1.67 1.16 2dcwA13 ARG 12 HD2 -0.24 0.05 -0.04 -0.04 3.22 2.94 2dcwA13 ARG 12 HD3 -0.50 -0.09 -0.02 -0.04 3.22 2.56 2dcwA13 VAL 13 H -0.45 0.66 0.31 -0.55 8.24 8.21 2dcwA13 VAL 13 HA -0.28 0.09 0.36 -0.75 4.13 3.55 2dcwA13 VAL 13 HB -0.55 0.03 0.03 -0.04 2.12 1.59 2dcwA13 VAL 13 HG13 -0.27 0.00 0.03 -0.04 0.97 0.69 2dcwA13 VAL 13 HG23 -1.58 -0.02 0.16 -0.04 0.95 -0.53 2dcwA13 TYR 14 H -0.56 0.04 -0.12 -0.55 8.29 7.10 2dcwA13 TYR 14 HA -0.05 0.22 0.65 -0.75 4.56 4.62 2dcwA13 TYR 14 HB2 -0.05 -0.04 0.04 -0.04 3.06 2.97 2dcwA13 TYR 14 HB3 -0.03 0.04 0.15 -0.04 2.98 3.10 2dcwA13 TYR 14 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.11 2dcwA13 TYR 14 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 2dcwA13 SER 15 H -0.15 0.32 -0.84 -0.55 8.46 7.25 2dcwA13 SER 15 HA -0.05 -0.06 0.33 -0.75 4.49 3.95 2dcwA13 SER 15 HB2 -0.07 -0.12 0.11 -0.04 3.95 3.84 2dcwA13 SER 15 HB3 -0.17 -0.19 0.16 -0.04 3.93 3.69 2dcwA13 GLY 16 H -0.00 -0.02 0.10 -0.55 8.43 7.95 2dcwA13 GLY 16 HA2 0.02 0.09 0.38 -0.51 4.01 3.98 2dcwA13 GLY 16 HA3 0.02 -0.10 0.44 -0.51 4.01 3.86 2dcwA13 ARG 17 H 0.02 0.01 0.13 -0.55 8.46 8.07 2dcwA13 ARG 17 HA 0.01 0.06 0.42 -0.75 4.34 4.07 2dcwA13 ARG 17 HB2 0.02 -0.04 0.16 -0.04 1.90 1.99 2dcwA13 ARG 17 HB3 0.01 0.15 0.05 -0.04 1.80 1.97 2dcwA13 ARG 17 HG2 0.02 0.01 0.06 -0.04 1.67 1.71 2dcwA13 ARG 17 HG3 0.01 0.01 0.08 -0.04 1.67 1.73 2dcwA13 ARG 17 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2dcwA13 ARG 17 HD3 0.03 -0.05 0.06 -0.04 3.22 3.22 2dcwA13 SER 18 H -0.01 0.02 0.14 -0.55 8.46 8.07 2dcwA13 SER 18 HA -0.00 0.10 0.40 -0.75 4.49 4.24 2dcwA13 SER 18 HB2 -0.03 0.09 0.08 -0.04 3.95 4.06 2dcwA13 SER 18 HB3 -0.00 -0.08 0.21 -0.04 3.93 4.01 2dcwA13 CYS 19 H 0.03 0.03 0.10 -0.55 8.50 8.11 2dcwA13 CYS 19 HA 0.03 -0.01 0.40 -0.75 4.58 4.24 2dcwA13 CYS 19 HB2 0.08 0.09 -0.42 -0.04 2.97 2.68 2dcwA13 CYS 19 HB3 0.10 -0.05 -0.13 -0.04 2.97 2.85 2dcwA13 CYS 20 H 0.05 0.51 0.11 -0.55 8.50 8.62 2dcwA13 CYS 20 HA 0.10 0.06 0.30 -0.75 4.58 4.29 2dcwA13 CYS 20 HB2 0.03 0.02 -0.09 -0.04 2.97 2.89 2dcwA13 CYS 20 HB3 0.15 -0.08 0.05 -0.04 2.97 3.05 2dcwA13 PHE 21 H 0.32 0.10 0.07 -0.55 8.34 8.27 2dcwA13 PHE 21 HA 0.06 0.08 0.50 -0.75 4.62 4.51 2dcwA13 PHE 21 HB2 0.06 -0.03 0.17 -0.04 3.15 3.31 2dcwA13 PHE 21 HB3 0.07 0.03 0.05 -0.04 3.06 3.17 2dcwA13 PHE 21 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 2dcwA13 PHE 21 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2dcwA13 PHE 21 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 2dcwA13 GLY 22 H -0.05 0.22 0.26 -0.55 8.43 8.31 2dcwA13 GLY 22 HA2 -0.10 0.03 0.35 -0.51 4.01 3.78 2dcwA13 GLY 22 HA3 0.01 0.15 0.73 -0.51 4.01 4.39 2dcwA13 TYR 23 H 0.06 0.44 -0.01 -0.55 8.29 8.23 2dcwA13 TYR 23 HA -0.41 0.11 0.88 -0.75 4.56 4.39 2dcwA13 TYR 23 HB2 -0.05 -0.04 -0.19 -0.04 3.06 2.73 2dcwA13 TYR 23 HB3 -0.12 0.07 -0.13 -0.04 2.98 2.76 2dcwA13 TYR 23 HD2 -0.10 -0.01 -0.77 -0.04 7.15 6.24 2dcwA13 TYR 23 HE2 -0.11 0.02 -0.05 -0.04 6.85 6.67 2dcwA13 TYR 24 H -0.12 0.77 0.28 -0.55 8.29 8.67 2dcwA13 TYR 24 HA -0.00 0.11 0.83 -0.75 4.56 4.75 2dcwA13 TYR 24 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 2dcwA13 TYR 24 HB3 -0.04 0.06 -0.06 -0.04 2.98 2.89 2dcwA13 TYR 24 HD2 -0.04 -0.08 -0.13 -0.04 7.15 6.86 2dcwA13 TYR 24 HE2 -0.06 -0.03 -0.12 -0.04 6.85 6.60 2dcwA13 CYS 25 H 0.09 0.20 0.08 -0.55 8.50 8.32 2dcwA13 CYS 25 HA 0.04 0.17 0.81 -0.75 4.58 4.84 2dcwA13 CYS 25 HB2 -0.01 -0.02 -0.14 -0.04 2.97 2.75 2dcwA13 CYS 25 HB3 -0.06 0.03 0.02 -0.04 2.97 2.93 2dcwA13 ARG 26 H -0.00 0.50 0.15 -0.55 8.46 8.55 2dcwA13 ARG 26 HA -0.16 0.10 0.82 -0.75 4.34 4.34 2dcwA13 ARG 26 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 2dcwA13 ARG 26 HB3 -0.09 0.11 -0.01 -0.04 1.80 1.77 2dcwA13 ARG 26 HG2 -0.37 0.02 -0.07 -0.04 1.67 1.21 2dcwA13 ARG 26 HG3 -0.39 -0.09 -0.21 -0.04 1.67 0.94 2dcwA13 ARG 26 HD2 -0.27 0.02 -0.06 -0.04 3.22 2.87 2dcwA13 ARG 26 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 2dcwA13 ARG 27 H -0.12 0.12 0.06 -0.55 8.46 7.97 2dcwA13 ARG 27 HA -0.11 0.04 0.22 -0.75 4.34 3.73 2dcwA13 ARG 27 HB2 -0.15 -0.07 -0.10 -0.04 1.90 1.54 2dcwA13 ARG 27 HB3 -0.13 0.04 -0.08 -0.04 1.80 1.59 2dcwA13 ARG 27 HG2 -0.09 -0.02 -0.03 -0.04 1.67 1.49 2dcwA13 ARG 27 HG3 -0.09 -0.00 -0.42 -0.04 1.67 1.12 2dcwA13 ARG 27 HD2 -0.06 -0.00 -0.08 -0.04 3.22 3.04 2dcwA13 ARG 27 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.03 2dcwA13 ASP 28 H -0.19 0.24 0.16 -0.55 8.40 8.06 2dcwA13 ASP 28 HA -0.06 0.07 0.44 -0.75 4.63 4.34 2dcwA13 ASP 28 HB2 -0.64 -0.09 0.27 -0.04 2.71 2.21 2dcwA13 ASP 28 HB3 -0.35 0.03 0.05 -0.04 2.70 2.39 2dcwA13 PHE 29 H -0.74 0.09 0.06 -0.55 8.34 7.20 2dcwA13 PHE 29 HA -0.01 0.25 0.68 -0.75 4.62 4.78 2dcwA13 PHE 29 HB2 -0.00 0.08 -0.02 -0.04 3.15 3.17 2dcwA13 PHE 29 HB3 -0.00 0.07 -0.07 -0.04 3.06 3.02 2dcwA13 PHE 29 HD2 0.00 0.10 -0.35 -0.04 7.28 6.99 2dcwA13 PHE 29 HE2 0.01 0.04 -0.09 -0.04 7.38 7.30 2dcwA13 PHE 29 HZ 0.00 0.00 -0.03 -0.04 7.32 7.26 2dcwA13 PRO 30 HA 0.04 -0.01 0.37 -0.51 4.44 4.33 2dcwA13 PRO 30 HB2 0.08 0.03 0.19 -0.04 2.28 2.54 2dcwA13 PRO 30 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2dcwA13 PRO 30 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 2dcwA13 PRO 30 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 2dcwA13 PRO 30 HD2 0.17 0.11 0.16 -0.04 3.68 4.08 2dcwA13 PRO 30 HD3 0.11 0.18 0.17 -0.04 3.65 4.06 2dcwA13 GLY 31 H 0.01 0.05 0.35 -0.55 8.43 8.29 2dcwA13 GLY 31 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 2dcwA13 GLY 31 HA3 0.10 0.20 0.95 -0.51 4.01 4.75 2dcwA13 SER 32 H -0.08 0.05 0.28 -0.55 8.46 8.16 2dcwA13 SER 32 HA -0.12 0.21 0.96 -0.75 4.49 4.78 2dcwA13 SER 32 HB2 -0.36 0.08 0.17 -0.04 3.95 3.80 2dcwA13 SER 32 HB3 -0.28 0.00 0.17 -0.04 3.93 3.78 2dcwA13 ILE 33 H -0.02 0.08 0.26 -0.55 8.25 8.02 2dcwA13 ILE 33 HA -0.06 0.24 0.98 -0.75 4.18 4.59 2dcwA13 ILE 33 HB 0.13 0.08 0.01 -0.04 1.89 2.07 2dcwA13 ILE 33 HG12 0.37 -0.08 -0.10 -0.04 1.49 1.64 2dcwA13 ILE 33 HG13 0.14 0.00 0.12 -0.04 1.21 1.44 2dcwA13 ILE 33 HG23 0.18 -0.00 0.08 -0.04 0.93 1.15 2dcwA13 ILE 33 HD13 0.39 0.02 -0.00 -0.04 0.88 1.25 2dcwA13 PHE 34 H 0.15 0.01 0.25 -0.55 8.34 8.19 2dcwA13 PHE 34 HA -0.09 0.11 1.06 -0.75 4.62 4.95 2dcwA13 PHE 34 HB2 -0.06 -0.03 0.11 -0.04 3.15 3.13 2dcwA13 PHE 34 HB3 -0.05 0.12 -0.01 -0.04 3.06 3.08 2dcwA13 PHE 34 HD2 -0.02 -0.10 -0.30 -0.04 7.28 6.82 2dcwA13 PHE 34 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 2dcwA13 PHE 34 HZ 0.03 0.04 -0.05 -0.04 7.32 7.30 2dcwA13 GLY 35 H -0.06 0.68 0.31 -0.55 8.43 8.82 2dcwA13 GLY 35 HA2 -0.03 0.05 0.71 -0.51 4.01 4.23 2dcwA13 GLY 35 HA3 -0.06 0.19 0.30 -0.51 4.01 3.93 2dcwA13 THR 36 H -0.02 0.43 0.23 -0.55 8.28 8.38 2dcwA13 THR 36 HA 0.01 0.18 1.08 -0.75 4.39 4.90 2dcwA13 THR 36 HB 0.02 -0.00 -0.02 -0.04 4.32 4.28 2dcwA13 THR 36 HG23 0.01 0.03 0.01 -0.04 1.22 1.24 2dcwA13 CYS 37 H 0.01 0.46 0.20 -0.55 8.50 8.62 2dcwA13 CYS 37 HA 0.08 0.22 0.78 -0.75 4.58 4.90 2dcwA13 CYS 37 HB2 0.01 -0.02 -0.13 -0.04 2.97 2.79 2dcwA13 CYS 37 HB3 -0.02 -0.02 -0.09 -0.04 2.97 2.81 2dcwA13 SER 38 H 0.24 0.54 0.35 -0.55 8.46 9.05 2dcwA13 SER 38 HA 0.10 0.11 0.93 -0.75 4.49 4.87 2dcwA13 SER 38 HB2 0.29 0.01 0.03 -0.04 3.95 4.24 2dcwA13 SER 38 HB3 0.16 0.05 0.09 -0.04 3.93 4.19 2dcwA13 ARG 39 H -0.08 0.09 0.17 -0.55 8.46 8.09 2dcwA13 ARG 39 HA -1.30 0.19 0.66 -0.75 4.34 3.14 2dcwA13 ARG 39 HB2 -0.57 0.08 0.02 -0.04 1.90 1.40 2dcwA13 ARG 39 HB3 -0.84 -0.01 0.11 -0.04 1.80 1.02 2dcwA13 ARG 39 HG2 -0.14 -0.06 0.09 -0.04 1.67 1.52 2dcwA13 ARG 39 HG3 -0.15 0.02 -0.04 -0.04 1.67 1.45 2dcwA13 ARG 39 HD2 -0.04 0.03 0.03 -0.04 3.22 3.20 2dcwA13 ARG 39 HD3 -0.01 0.00 0.07 -0.04 3.22 3.25 2dcwA13 ARG 40 H -0.71 0.78 0.25 -0.55 8.46 8.22 2dcwA13 ARG 40 HA -0.79 0.10 0.55 -0.75 4.34 3.45 2dcwA13 ARG 40 HB2 -0.46 -0.04 -0.16 -0.04 1.90 1.20 2dcwA13 ARG 40 HB3 -0.23 -0.02 0.19 -0.04 1.80 1.69 2dcwA13 ARG 40 HG2 -0.04 0.06 -0.05 -0.04 1.67 1.60 2dcwA13 ARG 40 HG3 -0.16 -0.03 -0.11 -0.04 1.67 1.33 2dcwA13 ARG 40 HD2 -0.09 -0.03 -0.03 -0.04 3.22 3.03 2dcwA13 ARG 40 HD3 -0.02 0.05 -0.10 -0.04 3.22 3.11 2dcwA13 ASN 41 H -0.01 0.34 0.13 -0.55 8.53 8.44 2dcwA13 ASN 41 HA -0.01 0.21 0.85 -0.75 4.76 5.06 2dcwA13 ASN 41 HB2 -0.04 0.03 -0.11 -0.04 2.88 2.72 2dcwA13 ASN 41 HB3 0.06 -0.03 -0.01 -0.04 2.79 2.76 2dcwA13 ASN 41 HD21 -0.06 -0.02 -0.11 -0.04 7.03 6.80 2dcwA13 ASN 41 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.67 2dcwA13 PHE 42 H 0.20 0.11 0.04 -0.55 8.34 8.14 2dcwA13 PHE 42 HA 0.01 0.14 0.25 -0.75 4.62 4.27 2dcwA13 PHE 42 HB2 -0.00 -0.01 0.11 -0.04 3.15 3.20 2dcwA13 PHE 42 HB3 0.00 0.02 0.07 -0.04 3.06 3.11 2dcwA13 PHE 42 HD2 -0.00 -0.00 0.01 -0.04 7.28 7.24 2dcwA13 PHE 42 HE2 -0.00 0.00 -0.00 -0.04 7.38 7.34 2dcwA13 PHE 42 HZ -0.00 -0.00 -0.00 -0.04 7.32 7.27