============================================================================= 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 16.495 -13.998 6.808 -99.200 -91.000 PHE 6 1.000 1.889 -10.873 3.087 -99.200 -91.000 TYR 14 0.840 5.795 11.500 -3.456 -99.200 -91.000 PHE 21 1.000 7.094 -11.506 -7.731 -99.200 -91.000 TYR 23 0.840 -0.092 -9.439 -0.904 -99.200 -91.000 TYR 24 0.840 -2.596 -3.458 -5.371 -99.200 -91.000 PHE 29 1.000 -6.709 10.914 4.216 -99.200 -91.000 PHE 34 1.000 4.876 8.465 4.703 -99.200 -91.000 PHE 42 1.000 -6.942 -3.346 -11.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA6 TYR 1 HA -0.03 -0.03 0.17 -0.75 4.56 3.91 2dcwA6 TYR 1 HB2 -0.03 -0.03 -0.06 -0.04 3.06 2.90 2dcwA6 TYR 1 HB3 -0.02 -0.03 -0.01 -0.04 2.98 2.88 2dcwA6 TYR 1 HD2 -0.02 -0.01 0.01 -0.04 7.15 7.09 2dcwA6 TYR 1 HE2 -0.02 0.00 0.01 -0.04 6.85 6.80 2dcwA6 ILE 2 H 0.11 0.16 -0.00 -0.55 8.25 7.97 2dcwA6 ILE 2 HA 0.00 0.11 0.91 -0.75 4.18 4.45 2dcwA6 ILE 2 HB 0.01 0.00 0.17 -0.04 1.89 2.03 2dcwA6 ILE 2 HG12 -0.03 -0.07 -0.37 -0.04 1.49 0.98 2dcwA6 ILE 2 HG13 -0.05 -0.01 -0.06 -0.04 1.21 1.04 2dcwA6 ILE 2 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.84 2dcwA6 ILE 2 HD13 -0.12 0.02 -0.05 -0.04 0.88 0.69 2dcwA6 THR 3 H 0.03 0.13 0.05 -0.55 8.28 7.94 2dcwA6 THR 3 HA 0.02 0.20 0.80 -0.75 4.39 4.65 2dcwA6 THR 3 HB 0.01 0.02 0.05 -0.04 4.32 4.36 2dcwA6 THR 3 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 2dcwA6 CYS 4 H 0.03 -0.08 0.01 -0.55 8.50 7.91 2dcwA6 CYS 4 HA 0.04 0.28 0.62 -0.75 4.58 4.77 2dcwA6 CYS 4 HB2 0.07 -0.02 -0.14 -0.04 2.97 2.84 2dcwA6 CYS 4 HB3 0.07 0.03 -0.05 -0.04 2.97 2.98 2dcwA6 LEU 5 H 0.06 0.17 0.01 -0.55 8.37 8.06 2dcwA6 LEU 5 HA 0.06 0.20 0.86 -0.75 4.35 4.71 2dcwA6 LEU 5 HB2 0.04 -0.09 0.04 -0.04 1.64 1.59 2dcwA6 LEU 5 HB3 0.04 0.04 -0.12 -0.04 1.64 1.56 2dcwA6 LEU 5 HG 0.03 0.01 -0.25 -0.04 1.64 1.39 2dcwA6 LEU 5 HD13 0.02 0.02 -0.15 -0.04 0.93 0.77 2dcwA6 LEU 5 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 2dcwA6 PHE 6 H 0.13 0.21 0.03 -0.55 8.34 8.16 2dcwA6 PHE 6 HA -0.30 0.09 0.57 -0.75 4.62 4.23 2dcwA6 PHE 6 HB2 -0.12 0.00 -0.00 -0.04 3.15 2.99 2dcwA6 PHE 6 HB3 -0.09 0.16 -0.05 -0.04 3.06 3.03 2dcwA6 PHE 6 HD2 -0.27 0.04 -0.03 -0.04 7.28 6.97 2dcwA6 PHE 6 HE2 -0.26 0.03 -0.02 -0.04 7.38 7.10 2dcwA6 PHE 6 HZ -0.07 0.02 -0.00 -0.04 7.32 7.22 2dcwA6 ARG 7 H -1.36 0.08 0.04 -0.55 8.46 6.67 2dcwA6 ARG 7 HA -0.04 0.16 0.21 -0.75 4.34 3.91 2dcwA6 ARG 7 HB2 -0.05 0.05 0.03 -0.04 1.90 1.89 2dcwA6 ARG 7 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.74 2dcwA6 ARG 7 HG2 -0.60 0.01 0.04 -0.04 1.67 1.07 2dcwA6 ARG 7 HG3 -0.57 -0.07 0.09 -0.04 1.67 1.08 2dcwA6 ARG 7 HD2 0.03 0.03 -0.10 -0.04 3.22 3.13 2dcwA6 ARG 7 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 2dcwA6 GLY 8 H 0.01 0.56 0.35 -0.55 8.43 8.80 2dcwA6 GLY 8 HA2 0.02 0.00 0.39 -0.51 4.01 3.91 2dcwA6 GLY 8 HA3 0.03 0.07 0.52 -0.51 4.01 4.11 2dcwA6 ALA 9 H 0.03 0.07 0.03 -0.55 8.40 7.98 2dcwA6 ALA 9 HA 0.04 0.20 0.83 -0.75 4.34 4.66 2dcwA6 ALA 9 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 2dcwA6 ARG 10 H 0.05 0.15 0.15 -0.55 8.46 8.25 2dcwA6 ARG 10 HA 0.05 0.28 0.91 -0.75 4.34 4.82 2dcwA6 ARG 10 HB2 0.05 -0.03 0.16 -0.04 1.90 2.04 2dcwA6 ARG 10 HB3 0.10 -0.01 -0.02 -0.04 1.80 1.83 2dcwA6 ARG 10 HG2 0.05 0.05 -0.04 -0.04 1.67 1.69 2dcwA6 ARG 10 HG3 0.04 -0.02 -0.00 -0.04 1.67 1.65 2dcwA6 ARG 10 HD2 0.14 0.06 -0.00 -0.04 3.22 3.38 2dcwA6 ARG 10 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 2dcwA6 CYS 11 H 0.04 0.63 0.24 -0.55 8.50 8.86 2dcwA6 CYS 11 HA -0.01 0.15 0.65 -0.75 4.58 4.62 2dcwA6 CYS 11 HB2 -0.06 0.04 -0.02 -0.04 2.97 2.89 2dcwA6 CYS 11 HB3 0.00 0.07 -0.30 -0.04 2.97 2.70 2dcwA6 ARG 12 H -0.21 0.22 0.13 -0.55 8.46 8.05 2dcwA6 ARG 12 HA -0.49 0.09 0.98 -0.75 4.34 4.17 2dcwA6 ARG 12 HB2 -0.96 -0.01 0.18 -0.04 1.90 1.08 2dcwA6 ARG 12 HB3 -2.54 0.04 0.01 -0.04 1.80 -0.74 2dcwA6 ARG 12 HG2 -0.32 -0.06 -0.11 -0.04 1.67 1.14 2dcwA6 ARG 12 HG3 -0.48 0.06 -0.13 -0.04 1.67 1.08 2dcwA6 ARG 12 HD2 -0.34 0.03 -0.26 -0.04 3.22 2.61 2dcwA6 ARG 12 HD3 -0.14 -0.04 0.02 -0.04 3.22 3.01 2dcwA6 VAL 13 H -0.51 0.46 0.20 -0.55 8.24 7.83 2dcwA6 VAL 13 HA -0.28 0.09 0.40 -0.75 4.13 3.59 2dcwA6 VAL 13 HB -0.57 0.04 0.02 -0.04 2.12 1.57 2dcwA6 VAL 13 HG13 -0.29 0.01 0.01 -0.04 0.97 0.66 2dcwA6 VAL 13 HG23 -1.57 0.02 0.16 -0.04 0.95 -0.49 2dcwA6 TYR 14 H -0.62 0.07 -0.03 -0.55 8.29 7.16 2dcwA6 TYR 14 HA -0.07 0.22 0.65 -0.75 4.56 4.61 2dcwA6 TYR 14 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.99 2dcwA6 TYR 14 HB3 -0.04 0.04 0.15 -0.04 2.98 3.09 2dcwA6 TYR 14 HD2 -0.04 0.05 -0.04 -0.04 7.15 7.09 2dcwA6 TYR 14 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.80 2dcwA6 SER 15 H -0.14 0.18 -0.95 -0.55 8.46 7.00 2dcwA6 SER 15 HA -0.04 -0.03 0.30 -0.75 4.49 3.96 2dcwA6 SER 15 HB2 -0.15 -0.01 0.10 -0.04 3.95 3.85 2dcwA6 SER 15 HB3 -0.05 0.20 -0.12 -0.04 3.93 3.91 2dcwA6 GLY 16 H 0.00 -0.00 0.09 -0.55 8.43 7.97 2dcwA6 GLY 16 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 2dcwA6 GLY 16 HA3 0.01 -0.10 0.44 -0.51 4.01 3.85 2dcwA6 ARG 17 H 0.01 0.02 0.12 -0.55 8.46 8.06 2dcwA6 ARG 17 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2dcwA6 ARG 17 HB2 0.02 -0.05 0.15 -0.04 1.90 1.98 2dcwA6 ARG 17 HB3 0.03 0.18 -0.01 -0.04 1.80 1.96 2dcwA6 ARG 17 HG2 0.02 -0.03 0.11 -0.04 1.67 1.73 2dcwA6 ARG 17 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2dcwA6 ARG 17 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 2dcwA6 ARG 17 HD3 0.04 0.08 -0.00 -0.04 3.22 3.30 2dcwA6 SER 18 H 0.01 0.01 0.15 -0.55 8.46 8.08 2dcwA6 SER 18 HA 0.01 0.10 0.42 -0.75 4.49 4.26 2dcwA6 SER 18 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 2dcwA6 SER 18 HB3 0.01 -0.08 0.23 -0.04 3.93 4.05 2dcwA6 CYS 19 H 0.04 0.01 0.14 -0.55 8.50 8.14 2dcwA6 CYS 19 HA 0.05 -0.03 0.42 -0.75 4.58 4.26 2dcwA6 CYS 19 HB2 0.08 0.05 -0.34 -0.04 2.97 2.71 2dcwA6 CYS 19 HB3 0.09 0.01 -0.09 -0.04 2.97 2.94 2dcwA6 CYS 20 H 0.07 0.61 0.13 -0.55 8.50 8.76 2dcwA6 CYS 20 HA 0.12 0.03 0.32 -0.75 4.58 4.30 2dcwA6 CYS 20 HB2 0.01 0.03 -0.10 -0.04 2.97 2.87 2dcwA6 CYS 20 HB3 0.13 -0.04 0.05 -0.04 2.97 3.08 2dcwA6 PHE 21 H 0.30 0.09 0.11 -0.55 8.34 8.29 2dcwA6 PHE 21 HA 0.06 0.07 0.49 -0.75 4.62 4.49 2dcwA6 PHE 21 HB2 0.05 -0.02 0.18 -0.04 3.15 3.32 2dcwA6 PHE 21 HB3 0.08 0.03 0.06 -0.04 3.06 3.19 2dcwA6 PHE 21 HD2 0.04 -0.00 -0.01 -0.04 7.28 7.26 2dcwA6 PHE 21 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 2dcwA6 PHE 21 HZ 0.02 0.00 0.00 -0.04 7.32 7.30 2dcwA6 GLY 22 H -0.14 0.20 0.24 -0.55 8.43 8.18 2dcwA6 GLY 22 HA2 -0.10 -0.01 0.34 -0.51 4.01 3.73 2dcwA6 GLY 22 HA3 0.07 0.16 0.68 -0.51 4.01 4.41 2dcwA6 TYR 23 H 0.10 0.52 -0.16 -0.55 8.29 8.20 2dcwA6 TYR 23 HA -0.46 0.07 1.00 -0.75 4.56 4.42 2dcwA6 TYR 23 HB2 -0.07 -0.04 -0.15 -0.04 3.06 2.76 2dcwA6 TYR 23 HB3 -0.18 0.11 -0.09 -0.04 2.98 2.78 2dcwA6 TYR 23 HD2 -0.19 0.02 -0.64 -0.04 7.15 6.30 2dcwA6 TYR 23 HE2 -0.25 0.02 -0.04 -0.04 6.85 6.53 2dcwA6 TYR 24 H -0.39 0.65 0.24 -0.55 8.29 8.24 2dcwA6 TYR 24 HA -0.02 0.10 0.88 -0.75 4.56 4.77 2dcwA6 TYR 24 HB2 -0.08 0.04 0.08 -0.04 3.06 3.06 2dcwA6 TYR 24 HB3 -0.08 0.03 -0.06 -0.04 2.98 2.82 2dcwA6 TYR 24 HD2 -0.11 -0.05 -0.23 -0.04 7.15 6.72 2dcwA6 TYR 24 HE2 -0.13 -0.08 -0.15 -0.04 6.85 6.45 2dcwA6 CYS 25 H 0.09 0.17 0.16 -0.55 8.50 8.38 2dcwA6 CYS 25 HA 0.06 0.16 0.92 -0.75 4.58 4.97 2dcwA6 CYS 25 HB2 0.00 -0.01 -0.12 -0.04 2.97 2.80 2dcwA6 CYS 25 HB3 -0.04 0.04 0.01 -0.04 2.97 2.95 2dcwA6 ARG 26 H -0.01 0.72 0.26 -0.55 8.46 8.88 2dcwA6 ARG 26 HA -0.11 0.12 0.90 -0.75 4.34 4.49 2dcwA6 ARG 26 HB2 -0.02 0.04 0.04 -0.04 1.90 1.91 2dcwA6 ARG 26 HB3 -0.08 0.05 0.01 -0.04 1.80 1.74 2dcwA6 ARG 26 HG2 -0.05 -0.10 -0.48 -0.04 1.67 1.00 2dcwA6 ARG 26 HG3 -0.08 0.01 -0.12 -0.04 1.67 1.44 2dcwA6 ARG 26 HD2 -0.29 -0.01 -0.07 -0.04 3.22 2.80 2dcwA6 ARG 26 HD3 -0.20 -0.00 0.05 -0.04 3.22 3.02 2dcwA6 ARG 27 H -0.11 0.12 0.04 -0.55 8.46 7.96 2dcwA6 ARG 27 HA -0.14 0.02 0.27 -0.75 4.34 3.74 2dcwA6 ARG 27 HB2 -0.10 0.03 -0.01 -0.04 1.90 1.78 2dcwA6 ARG 27 HB3 -0.15 -0.04 -0.07 -0.04 1.80 1.51 2dcwA6 ARG 27 HG2 -0.16 -0.00 -0.21 -0.04 1.67 1.25 2dcwA6 ARG 27 HG3 -0.16 -0.01 -0.18 -0.04 1.67 1.27 2dcwA6 ARG 27 HD2 -0.15 0.03 -0.03 -0.04 3.22 3.04 2dcwA6 ARG 27 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.06 2dcwA6 ASP 28 H -0.27 0.08 0.04 -0.55 8.40 7.70 2dcwA6 ASP 28 HA -0.14 0.12 0.50 -0.75 4.63 4.36 2dcwA6 ASP 28 HB2 -0.84 -0.10 0.22 -0.04 2.71 1.95 2dcwA6 ASP 28 HB3 -0.58 0.03 0.01 -0.04 2.70 2.12 2dcwA6 PHE 29 H -0.63 0.06 0.03 -0.55 8.34 7.25 2dcwA6 PHE 29 HA -0.01 0.22 0.55 -0.75 4.62 4.63 2dcwA6 PHE 29 HB2 0.00 0.08 -0.05 -0.04 3.15 3.14 2dcwA6 PHE 29 HB3 0.00 0.10 -0.06 -0.04 3.06 3.06 2dcwA6 PHE 29 HD2 0.01 0.06 -0.41 -0.04 7.28 6.89 2dcwA6 PHE 29 HE2 0.01 0.07 -0.09 -0.04 7.38 7.33 2dcwA6 PHE 29 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2dcwA6 PRO 30 HA 0.06 -0.01 0.35 -0.51 4.44 4.33 2dcwA6 PRO 30 HB2 0.07 0.04 0.20 -0.04 2.28 2.55 2dcwA6 PRO 30 HB3 0.04 0.03 0.10 -0.04 2.02 2.16 2dcwA6 PRO 30 HG2 0.05 0.06 0.09 -0.04 2.03 2.18 2dcwA6 PRO 30 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 2dcwA6 PRO 30 HD2 0.16 0.13 0.14 -0.04 3.68 4.06 2dcwA6 PRO 30 HD3 0.12 0.16 0.15 -0.04 3.65 4.04 2dcwA6 GLY 31 H 0.06 0.03 0.38 -0.55 8.43 8.35 2dcwA6 GLY 31 HA2 0.06 0.00 0.35 -0.51 4.01 3.91 2dcwA6 GLY 31 HA3 0.12 0.20 0.95 -0.51 4.01 4.77 2dcwA6 SER 32 H -0.01 0.01 0.28 -0.55 8.46 8.19 2dcwA6 SER 32 HA 0.00 0.24 0.94 -0.75 4.49 4.93 2dcwA6 SER 32 HB2 -0.81 0.06 0.10 -0.04 3.95 3.25 2dcwA6 SER 32 HB3 -0.27 -0.05 0.14 -0.04 3.93 3.71 2dcwA6 ILE 33 H 0.00 0.11 0.24 -0.55 8.25 8.05 2dcwA6 ILE 33 HA -0.10 0.20 0.98 -0.75 4.18 4.51 2dcwA6 ILE 33 HB 0.12 0.07 0.01 -0.04 1.89 2.04 2dcwA6 ILE 33 HG12 0.47 0.04 -0.02 -0.04 1.49 1.94 2dcwA6 ILE 33 HG13 0.10 -0.07 -0.05 -0.04 1.21 1.15 2dcwA6 ILE 33 HG23 0.23 -0.02 0.10 -0.04 0.93 1.20 2dcwA6 ILE 33 HD13 0.13 0.01 0.06 -0.04 0.88 1.04 2dcwA6 PHE 34 H 0.12 0.03 0.24 -0.55 8.34 8.17 2dcwA6 PHE 34 HA -0.09 0.15 1.12 -0.75 4.62 5.04 2dcwA6 PHE 34 HB2 -0.05 -0.07 0.13 -0.04 3.15 3.12 2dcwA6 PHE 34 HB3 -0.05 0.15 0.03 -0.04 3.06 3.15 2dcwA6 PHE 34 HD2 -0.03 -0.10 -0.31 -0.04 7.28 6.81 2dcwA6 PHE 34 HE2 0.01 0.01 -0.09 -0.04 7.38 7.26 2dcwA6 PHE 34 HZ 0.02 0.02 -0.07 -0.04 7.32 7.25 2dcwA6 GLY 35 H -0.07 0.54 0.21 -0.55 8.43 8.57 2dcwA6 GLY 35 HA2 -0.06 0.13 0.92 -0.51 4.01 4.48 2dcwA6 GLY 35 HA3 -0.08 0.17 0.41 -0.51 4.01 4.00 2dcwA6 THR 36 H -0.03 0.41 0.23 -0.55 8.28 8.33 2dcwA6 THR 36 HA 0.02 0.41 1.11 -0.75 4.39 5.16 2dcwA6 THR 36 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2dcwA6 THR 36 HG23 0.02 0.09 0.07 -0.04 1.22 1.36 2dcwA6 CYS 37 H 0.03 0.33 0.26 -0.55 8.50 8.56 2dcwA6 CYS 37 HA 0.07 0.15 0.95 -0.75 4.58 4.99 2dcwA6 CYS 37 HB2 0.04 -0.05 -0.16 -0.04 2.97 2.76 2dcwA6 CYS 37 HB3 0.03 0.06 -0.03 -0.04 2.97 2.99 2dcwA6 SER 38 H 0.16 0.69 0.35 -0.55 8.46 9.11 2dcwA6 SER 38 HA 0.03 0.09 0.93 -0.75 4.49 4.78 2dcwA6 SER 38 HB2 0.25 0.01 -0.03 -0.04 3.95 4.15 2dcwA6 SER 38 HB3 0.07 0.03 0.11 -0.04 3.93 4.10 2dcwA6 ARG 39 H -0.17 0.11 0.17 -0.55 8.46 8.01 2dcwA6 ARG 39 HA -1.41 0.10 0.71 -0.75 4.34 2.98 2dcwA6 ARG 39 HB2 -0.83 0.13 0.13 -0.04 1.90 1.28 2dcwA6 ARG 39 HB3 -0.68 -0.07 0.11 -0.04 1.80 1.12 2dcwA6 ARG 39 HG2 -0.21 -0.06 0.05 -0.04 1.67 1.41 2dcwA6 ARG 39 HG3 -0.23 0.09 -0.06 -0.04 1.67 1.43 2dcwA6 ARG 39 HD2 -0.10 -0.08 0.10 -0.04 3.22 3.09 2dcwA6 ARG 39 HD3 -0.07 0.01 0.03 -0.04 3.22 3.15 2dcwA6 ARG 40 H -0.82 0.76 0.46 -0.55 8.46 8.30 2dcwA6 ARG 40 HA -0.67 0.04 0.54 -0.75 4.34 3.50 2dcwA6 ARG 40 HB2 -0.53 0.02 -0.19 -0.04 1.90 1.16 2dcwA6 ARG 40 HB3 -0.25 -0.01 0.04 -0.04 1.80 1.54 2dcwA6 ARG 40 HG2 0.07 -0.12 0.03 -0.04 1.67 1.60 2dcwA6 ARG 40 HG3 -0.08 0.01 -0.10 -0.04 1.67 1.46 2dcwA6 ARG 40 HD2 -0.08 0.03 -0.05 -0.04 3.22 3.08 2dcwA6 ARG 40 HD3 0.02 -0.14 -0.05 -0.04 3.22 3.01 2dcwA6 ASN 41 H 0.13 0.09 -0.02 -0.55 8.53 8.19 2dcwA6 ASN 41 HA 0.03 0.08 0.42 -0.75 4.76 4.53 2dcwA6 ASN 41 HB2 -0.03 0.13 -0.39 -0.04 2.88 2.54 2dcwA6 ASN 41 HB3 0.07 -0.03 0.11 -0.04 2.79 2.90 2dcwA6 ASN 41 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 2dcwA6 ASN 41 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 2dcwA6 PHE 42 H 0.18 0.11 -0.00 -0.55 8.34 8.08 2dcwA6 PHE 42 HA 0.01 0.29 0.77 -0.75 4.62 4.94 2dcwA6 PHE 42 HB2 0.03 -0.06 0.01 -0.04 3.15 3.09 2dcwA6 PHE 42 HB3 0.01 0.04 0.06 -0.04 3.06 3.12 2dcwA6 PHE 42 HD2 0.02 0.04 -0.11 -0.04 7.28 7.18 2dcwA6 PHE 42 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 2dcwA6 PHE 42 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24