============================================================================= 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 21.108 -5.338 8.429 -99.200 -91.000 PHE 6 1.000 2.649 -10.225 4.848 -99.200 -91.000 TYR 14 0.840 5.176 10.761 -5.592 -99.200 -91.000 PHE 21 1.000 7.450 -12.232 -5.442 -99.200 -91.000 TYR 23 0.840 0.416 -9.585 1.024 -99.200 -91.000 TYR 24 0.840 -3.613 -4.106 -3.854 -99.200 -91.000 PHE 29 1.000 -7.266 11.499 2.127 -99.200 -91.000 PHE 34 1.000 4.151 9.265 3.039 -99.200 -91.000 PHE 42 1.000 -8.351 -13.655 -8.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA7 TYR 1 HA -0.00 -0.03 0.14 -0.75 4.56 3.91 2dcvA7 TYR 1 HB2 -0.00 -0.02 0.06 -0.04 3.06 3.07 2dcvA7 TYR 1 HB3 -0.00 -0.01 0.09 -0.04 2.98 3.02 2dcvA7 TYR 1 HD2 -0.00 0.01 0.03 -0.04 7.15 7.14 2dcvA7 TYR 1 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 2dcvA7 VAL 2 H 0.08 0.29 0.16 -0.55 8.24 8.21 2dcvA7 VAL 2 HA 0.08 0.11 0.73 -0.75 4.13 4.30 2dcvA7 VAL 2 HB 0.03 -0.00 0.14 -0.04 2.12 2.25 2dcvA7 VAL 2 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.75 2dcvA7 VAL 2 HG23 0.04 0.00 -0.09 -0.04 0.95 0.85 2dcvA7 SER 3 H 0.03 0.15 0.15 -0.55 8.46 8.24 2dcvA7 SER 3 HA 0.01 0.20 0.88 -0.75 4.49 4.83 2dcvA7 SER 3 HB2 0.00 -0.01 -0.07 -0.04 3.95 3.83 2dcvA7 SER 3 HB3 -0.01 0.14 0.06 -0.04 3.93 4.08 2dcvA7 CYS 4 H 0.00 0.06 0.10 -0.55 8.50 8.12 2dcvA7 CYS 4 HA 0.01 0.24 0.60 -0.75 4.58 4.67 2dcvA7 CYS 4 HB2 0.01 0.01 -0.14 -0.04 2.97 2.81 2dcvA7 CYS 4 HB3 0.02 0.05 -0.03 -0.04 2.97 2.97 2dcvA7 LEU 5 H 0.00 0.23 0.06 -0.55 8.37 8.11 2dcvA7 LEU 5 HA 0.02 0.14 0.75 -0.75 4.35 4.51 2dcvA7 LEU 5 HB2 -0.00 -0.06 0.04 -0.04 1.64 1.58 2dcvA7 LEU 5 HB3 0.00 0.05 -0.11 -0.04 1.64 1.54 2dcvA7 LEU 5 HG -0.00 -0.01 -0.15 -0.04 1.64 1.43 2dcvA7 LEU 5 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.75 2dcvA7 LEU 5 HD23 0.00 0.06 -0.04 -0.04 0.89 0.86 2dcvA7 PHE 6 H 0.10 0.19 0.09 -0.55 8.34 8.16 2dcvA7 PHE 6 HA -0.38 0.11 0.68 -0.75 4.62 4.28 2dcvA7 PHE 6 HB2 -0.15 0.02 -0.00 -0.04 3.15 2.98 2dcvA7 PHE 6 HB3 -0.11 0.15 -0.04 -0.04 3.06 3.02 2dcvA7 PHE 6 HD2 -0.31 0.05 -0.03 -0.04 7.28 6.95 2dcvA7 PHE 6 HE2 -0.24 0.03 -0.01 -0.04 7.38 7.12 2dcvA7 PHE 6 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2dcvA7 ARG 7 H -1.28 0.08 0.06 -0.55 8.46 6.77 2dcvA7 ARG 7 HA -0.07 0.18 0.32 -0.75 4.34 4.02 2dcvA7 ARG 7 HB2 -0.08 0.05 0.06 -0.04 1.90 1.88 2dcvA7 ARG 7 HB3 -0.05 -0.05 0.09 -0.04 1.80 1.74 2dcvA7 ARG 7 HG2 -0.45 0.01 0.06 -0.04 1.67 1.24 2dcvA7 ARG 7 HG3 -0.40 -0.07 0.12 -0.04 1.67 1.28 2dcvA7 ARG 7 HD2 -0.01 0.04 -0.12 -0.04 3.22 3.08 2dcvA7 ARG 7 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 2dcvA7 GLY 8 H -0.02 0.47 0.36 -0.55 8.43 8.69 2dcvA7 GLY 8 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 2dcvA7 GLY 8 HA3 0.02 0.08 0.57 -0.51 4.01 4.17 2dcvA7 ALA 9 H 0.01 0.10 0.11 -0.55 8.40 8.07 2dcvA7 ALA 9 HA 0.03 0.19 0.91 -0.75 4.34 4.71 2dcvA7 ALA 9 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2dcvA7 ARG 10 H 0.02 0.15 0.16 -0.55 8.46 8.23 2dcvA7 ARG 10 HA 0.03 0.22 0.82 -0.75 4.34 4.65 2dcvA7 ARG 10 HB2 0.10 -0.00 0.02 -0.04 1.90 1.97 2dcvA7 ARG 10 HB3 0.06 0.02 0.08 -0.04 1.80 1.91 2dcvA7 ARG 10 HG2 0.03 -0.02 0.21 -0.04 1.67 1.84 2dcvA7 ARG 10 HG3 0.06 -0.00 0.02 -0.04 1.67 1.71 2dcvA7 ARG 10 HD2 0.03 -0.03 0.13 -0.04 3.22 3.31 2dcvA7 ARG 10 HD3 0.03 0.02 0.06 -0.04 3.22 3.29 2dcvA7 CYS 11 H -0.02 0.56 0.16 -0.55 8.50 8.65 2dcvA7 CYS 11 HA -0.13 0.07 0.62 -0.75 4.58 4.39 2dcvA7 CYS 11 HB2 -0.08 0.10 -0.12 -0.04 2.97 2.83 2dcvA7 CYS 11 HB3 -0.04 0.05 -0.39 -0.04 2.97 2.55 2dcvA7 ARG 12 H -0.34 0.14 0.09 -0.55 8.46 7.80 2dcvA7 ARG 12 HA -0.38 0.05 0.99 -0.75 4.34 4.24 2dcvA7 ARG 12 HB2 -0.68 0.10 0.17 -0.04 1.90 1.45 2dcvA7 ARG 12 HB3 -2.29 -0.04 0.03 -0.04 1.80 -0.55 2dcvA7 ARG 12 HG2 -0.38 -0.05 -0.12 -0.04 1.67 1.09 2dcvA7 ARG 12 HG3 -0.51 0.06 -0.14 -0.04 1.67 1.04 2dcvA7 ARG 12 HD2 -1.24 -0.03 -0.07 -0.04 3.22 1.84 2dcvA7 ARG 12 HD3 -0.36 -0.01 0.03 -0.04 3.22 2.83 2dcvA7 VAL 13 H -0.37 0.65 0.28 -0.55 8.24 8.25 2dcvA7 VAL 13 HA -0.24 0.11 0.39 -0.75 4.13 3.64 2dcvA7 VAL 13 HB -0.53 0.03 0.02 -0.04 2.12 1.60 2dcvA7 VAL 13 HG13 -0.24 0.01 0.01 -0.04 0.97 0.71 2dcvA7 VAL 13 HG23 -1.50 0.00 0.18 -0.04 0.95 -0.41 2dcvA7 TYR 14 H -0.55 0.06 -0.04 -0.55 8.29 7.21 2dcvA7 TYR 14 HA -0.05 0.22 0.65 -0.75 4.56 4.63 2dcvA7 TYR 14 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 2dcvA7 TYR 14 HB3 -0.02 0.04 0.16 -0.04 2.98 3.11 2dcvA7 TYR 14 HD2 -0.00 0.05 -0.03 -0.04 7.15 7.12 2dcvA7 TYR 14 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 2dcvA7 SER 15 H -0.14 0.21 -0.97 -0.55 8.46 7.02 2dcvA7 SER 15 HA -0.08 -0.03 0.31 -0.75 4.49 3.93 2dcvA7 SER 15 HB2 -0.20 0.01 0.09 -0.04 3.95 3.82 2dcvA7 SER 15 HB3 -0.09 0.20 -0.11 -0.04 3.93 3.89 2dcvA7 GLY 16 H -0.04 -0.01 0.08 -0.55 8.43 7.91 2dcvA7 GLY 16 HA2 -0.01 0.09 0.37 -0.51 4.01 3.95 2dcvA7 GLY 16 HA3 -0.01 -0.09 0.42 -0.51 4.01 3.82 2dcvA7 ARG 17 H -0.01 0.02 0.10 -0.55 8.46 8.02 2dcvA7 ARG 17 HA -0.02 0.10 0.48 -0.75 4.34 4.15 2dcvA7 ARG 17 HB2 -0.01 -0.05 0.12 -0.04 1.90 1.93 2dcvA7 ARG 17 HB3 -0.02 0.17 0.01 -0.04 1.80 1.92 2dcvA7 ARG 17 HG2 -0.02 -0.06 0.10 -0.04 1.67 1.64 2dcvA7 ARG 17 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 2dcvA7 ARG 17 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 2dcvA7 ARG 17 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 2dcvA7 SER 18 H -0.03 0.03 0.13 -0.55 8.46 8.03 2dcvA7 SER 18 HA -0.03 0.10 0.40 -0.75 4.49 4.21 2dcvA7 SER 18 HB2 -0.07 0.04 0.08 -0.04 3.95 3.96 2dcvA7 SER 18 HB3 -0.03 -0.06 0.18 -0.04 3.93 3.98 2dcvA7 CYS 19 H -0.00 0.03 0.10 -0.55 8.50 8.08 2dcvA7 CYS 19 HA -0.00 -0.07 0.44 -0.75 4.58 4.20 2dcvA7 CYS 19 HB2 0.04 0.07 -0.21 -0.04 2.97 2.83 2dcvA7 CYS 19 HB3 0.05 -0.04 -0.04 -0.04 2.97 2.90 2dcvA7 CYS 20 H -0.00 0.54 0.15 -0.55 8.50 8.65 2dcvA7 CYS 20 HA 0.03 0.06 0.37 -0.75 4.58 4.28 2dcvA7 CYS 20 HB2 -0.11 0.01 -0.06 -0.04 2.97 2.77 2dcvA7 CYS 20 HB3 0.11 -0.06 0.08 -0.04 2.97 3.05 2dcvA7 PHE 21 H 0.33 0.09 0.12 -0.55 8.34 8.32 2dcvA7 PHE 21 HA 0.08 0.07 0.48 -0.75 4.62 4.49 2dcvA7 PHE 21 HB2 0.07 -0.02 0.19 -0.04 3.15 3.35 2dcvA7 PHE 21 HB3 0.08 0.03 0.01 -0.04 3.06 3.14 2dcvA7 PHE 21 HD2 0.03 -0.02 0.04 -0.04 7.28 7.29 2dcvA7 PHE 21 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 2dcvA7 PHE 21 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 2dcvA7 GLY 22 H 0.09 0.20 0.22 -0.55 8.43 8.40 2dcvA7 GLY 22 HA2 0.01 0.01 0.35 -0.51 4.01 3.86 2dcvA7 GLY 22 HA3 0.08 0.15 0.70 -0.51 4.01 4.43 2dcvA7 TYR 23 H 0.20 0.52 -0.17 -0.55 8.29 8.28 2dcvA7 TYR 23 HA -0.34 0.11 0.94 -0.75 4.56 4.52 2dcvA7 TYR 23 HB2 -0.09 -0.00 -0.11 -0.04 3.06 2.82 2dcvA7 TYR 23 HB3 -0.22 0.04 -0.20 -0.04 2.98 2.56 2dcvA7 TYR 23 HD2 -0.20 0.01 -0.60 -0.04 7.15 6.31 2dcvA7 TYR 23 HE2 -0.33 0.04 -0.02 -0.04 6.85 6.50 2dcvA7 TYR 24 H -0.64 0.53 0.19 -0.55 8.29 7.82 2dcvA7 TYR 24 HA -0.02 0.18 0.93 -0.75 4.56 4.89 2dcvA7 TYR 24 HB2 -0.05 -0.06 0.10 -0.04 3.06 3.01 2dcvA7 TYR 24 HB3 -0.05 0.02 -0.06 -0.04 2.98 2.85 2dcvA7 TYR 24 HD2 -0.06 -0.05 -0.31 -0.04 7.15 6.69 2dcvA7 TYR 24 HE2 -0.07 -0.08 0.00 -0.04 6.85 6.66 2dcvA7 CYS 25 H 0.15 0.20 0.10 -0.55 8.50 8.40 2dcvA7 CYS 25 HA 0.10 0.24 0.97 -0.75 4.58 5.13 2dcvA7 CYS 25 HB2 0.01 -0.03 -0.21 -0.04 2.97 2.70 2dcvA7 CYS 25 HB3 -0.01 0.01 0.04 -0.04 2.97 2.97 2dcvA7 ARG 26 H 0.10 0.46 0.23 -0.55 8.46 8.69 2dcvA7 ARG 26 HA -0.06 0.13 0.92 -0.75 4.34 4.57 2dcvA7 ARG 26 HB2 0.04 0.03 0.08 -0.04 1.90 2.01 2dcvA7 ARG 26 HB3 -0.05 0.04 0.06 -0.04 1.80 1.81 2dcvA7 ARG 26 HG2 0.09 -0.12 -0.23 -0.04 1.67 1.37 2dcvA7 ARG 26 HG3 -0.02 0.02 -0.04 -0.04 1.67 1.59 2dcvA7 ARG 26 HD2 -0.45 0.01 -0.05 -0.04 3.22 2.69 2dcvA7 ARG 26 HD3 -0.19 0.01 0.00 -0.04 3.22 3.00 2dcvA7 ARG 27 H -0.07 0.09 0.08 -0.55 8.46 8.00 2dcvA7 ARG 27 HA -0.09 0.08 0.29 -0.75 4.34 3.86 2dcvA7 ARG 27 HB2 -0.13 -0.07 -0.04 -0.04 1.90 1.62 2dcvA7 ARG 27 HB3 -0.11 0.03 -0.06 -0.04 1.80 1.63 2dcvA7 ARG 27 HG2 -0.07 -0.02 -0.00 -0.04 1.67 1.54 2dcvA7 ARG 27 HG3 -0.06 0.05 -0.41 -0.04 1.67 1.21 2dcvA7 ARG 27 HD2 -0.03 -0.00 -0.12 -0.04 3.22 3.03 2dcvA7 ARG 27 HD3 -0.05 -0.04 -0.10 -0.04 3.22 2.99 2dcvA7 ASP 28 H -0.22 0.21 0.17 -0.55 8.40 8.02 2dcvA7 ASP 28 HA -0.10 0.12 0.55 -0.75 4.63 4.45 2dcvA7 ASP 28 HB2 -0.72 -0.07 0.27 -0.04 2.71 2.15 2dcvA7 ASP 28 HB3 -0.50 0.02 0.04 -0.04 2.70 2.22 2dcvA7 PHE 29 H -0.77 0.09 0.12 -0.55 8.34 7.22 2dcvA7 PHE 29 HA -0.00 0.26 0.75 -0.75 4.62 4.88 2dcvA7 PHE 29 HB2 0.00 0.09 -0.03 -0.04 3.15 3.18 2dcvA7 PHE 29 HB3 0.00 0.06 -0.07 -0.04 3.06 3.02 2dcvA7 PHE 29 HD2 0.01 0.06 -0.35 -0.04 7.28 6.96 2dcvA7 PHE 29 HE2 0.01 0.05 -0.10 -0.04 7.38 7.30 2dcvA7 PHE 29 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 2dcvA7 PRO 30 HA 0.06 -0.01 0.39 -0.51 4.44 4.37 2dcvA7 PRO 30 HB2 0.06 0.05 0.11 -0.04 2.28 2.47 2dcvA7 PRO 30 HB3 0.05 0.03 0.12 -0.04 2.02 2.17 2dcvA7 PRO 30 HG2 0.08 0.04 0.12 -0.04 2.03 2.23 2dcvA7 PRO 30 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 2dcvA7 PRO 30 HD2 0.19 0.11 0.20 -0.04 3.68 4.14 2dcvA7 PRO 30 HD3 0.09 0.16 0.14 -0.04 3.65 4.00 2dcvA7 GLY 31 H 0.06 0.06 0.36 -0.55 8.43 8.36 2dcvA7 GLY 31 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 2dcvA7 GLY 31 HA3 0.13 0.20 0.94 -0.51 4.01 4.77 2dcvA7 SER 32 H 0.00 0.06 0.30 -0.55 8.46 8.28 2dcvA7 SER 32 HA -0.00 0.21 0.96 -0.75 4.49 4.90 2dcvA7 SER 32 HB2 -0.78 0.04 0.09 -0.04 3.95 3.26 2dcvA7 SER 32 HB3 -0.29 -0.04 0.17 -0.04 3.93 3.74 2dcvA7 ILE 33 H 0.01 0.06 0.26 -0.55 8.25 8.04 2dcvA7 ILE 33 HA -0.05 0.23 0.99 -0.75 4.18 4.60 2dcvA7 ILE 33 HB 0.13 0.08 0.01 -0.04 1.89 2.06 2dcvA7 ILE 33 HG12 0.40 -0.05 -0.12 -0.04 1.49 1.68 2dcvA7 ILE 33 HG13 0.02 -0.03 0.14 -0.04 1.21 1.30 2dcvA7 ILE 33 HG23 0.17 -0.01 0.08 -0.04 0.93 1.13 2dcvA7 ILE 33 HD13 0.34 0.02 -0.00 -0.04 0.88 1.20 2dcvA7 PHE 34 H 0.16 -0.02 0.24 -0.55 8.34 8.17 2dcvA7 PHE 34 HA -0.10 0.08 1.00 -0.75 4.62 4.86 2dcvA7 PHE 34 HB2 -0.07 -0.03 0.11 -0.04 3.15 3.12 2dcvA7 PHE 34 HB3 -0.06 0.14 0.01 -0.04 3.06 3.11 2dcvA7 PHE 34 HD2 -0.03 -0.11 -0.29 -0.04 7.28 6.81 2dcvA7 PHE 34 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 2dcvA7 PHE 34 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 2dcvA7 GLY 35 H -0.05 0.49 0.22 -0.55 8.43 8.54 2dcvA7 GLY 35 HA2 -0.04 0.03 0.68 -0.51 4.01 4.16 2dcvA7 GLY 35 HA3 -0.06 0.17 0.35 -0.51 4.01 3.96 2dcvA7 THR 36 H -0.01 0.57 0.28 -0.55 8.28 8.57 2dcvA7 THR 36 HA 0.00 0.24 1.02 -0.75 4.39 4.90 2dcvA7 THR 36 HB 0.01 -0.01 -0.04 -0.04 4.32 4.24 2dcvA7 THR 36 HG23 0.01 0.03 0.07 -0.04 1.22 1.29 2dcvA7 CYS 37 H 0.00 0.37 0.26 -0.55 8.50 8.59 2dcvA7 CYS 37 HA 0.03 0.28 0.99 -0.75 4.58 5.13 2dcvA7 CYS 37 HB2 -0.00 -0.03 -0.12 -0.04 2.97 2.78 2dcvA7 CYS 37 HB3 -0.01 0.02 -0.00 -0.04 2.97 2.94 2dcvA7 SER 38 H -0.08 0.47 0.26 -0.55 8.46 8.56 2dcvA7 SER 38 HA -0.11 0.07 0.96 -0.75 4.49 4.65 2dcvA7 SER 38 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 2dcvA7 SER 38 HB3 -0.10 0.05 0.06 -0.04 3.93 3.90 2dcvA7 ARG 39 H -0.28 0.08 0.16 -0.55 8.46 7.86 2dcvA7 ARG 39 HA -1.17 0.07 0.48 -0.75 4.34 2.96 2dcvA7 ARG 39 HB2 -0.34 -0.00 0.00 -0.04 1.90 1.52 2dcvA7 ARG 39 HB3 -0.68 0.10 0.09 -0.04 1.80 1.27 2dcvA7 ARG 39 HG2 -0.34 -0.08 0.09 -0.04 1.67 1.30 2dcvA7 ARG 39 HG3 -0.21 -0.01 0.11 -0.04 1.67 1.52 2dcvA7 ARG 39 HD2 -0.34 0.04 0.03 -0.04 3.22 2.91 2dcvA7 ARG 39 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.13 2dcvA7 ARG 40 H -0.63 0.80 0.47 -0.55 8.46 8.55 2dcvA7 ARG 40 HA -0.21 0.03 0.63 -0.75 4.34 4.03 2dcvA7 ARG 40 HB2 -0.18 -0.08 -0.16 -0.04 1.90 1.44 2dcvA7 ARG 40 HB3 -0.19 -0.01 0.16 -0.04 1.80 1.72 2dcvA7 ARG 40 HG2 -0.11 0.03 -0.24 -0.04 1.67 1.31 2dcvA7 ARG 40 HG3 0.17 -0.01 -0.03 -0.04 1.67 1.77 2dcvA7 ARG 40 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2dcvA7 ARG 40 HD3 -0.05 -0.06 -0.07 -0.04 3.22 3.00 2dcvA7 ASN 41 H 0.06 0.20 0.22 -0.55 8.53 8.46 2dcvA7 ASN 41 HA -0.07 0.18 0.87 -0.75 4.76 4.99 2dcvA7 ASN 41 HB2 -0.03 0.04 -0.14 -0.04 2.88 2.71 2dcvA7 ASN 41 HB3 0.04 0.04 -0.06 -0.04 2.79 2.78 2dcvA7 ASN 41 HD21 -0.03 0.01 -0.10 -0.04 7.03 6.87 2dcvA7 ASN 41 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 2dcvA7 PHE 42 H 0.24 0.14 0.05 -0.55 8.34 8.21 2dcvA7 PHE 42 HA 0.01 0.15 0.29 -0.75 4.62 4.31 2dcvA7 PHE 42 HB2 -0.00 0.00 0.10 -0.04 3.15 3.21 2dcvA7 PHE 42 HB3 0.00 0.03 0.07 -0.04 3.06 3.12 2dcvA7 PHE 42 HD2 -0.00 -0.00 0.03 -0.04 7.28 7.26 2dcvA7 PHE 42 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2dcvA7 PHE 42 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27