============================================================================= 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 14.830 -15.448 5.631 -99.200 -91.000 PHE 6 1.000 2.953 -10.307 5.466 -99.200 -91.000 TYR 14 0.840 5.156 10.699 -5.734 -99.200 -91.000 PHE 21 1.000 6.474 -12.024 -6.493 -99.200 -91.000 TYR 23 0.840 -0.061 -9.561 1.075 -99.200 -91.000 TYR 24 0.840 -3.950 -3.552 -3.534 -99.200 -91.000 PHE 29 1.000 -7.198 11.623 1.671 -99.200 -91.000 PHE 34 1.000 4.199 9.468 2.647 -99.200 -91.000 PHE 42 1.000 -9.070 -5.250 -8.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA11 TYR 1 HA -0.00 -0.01 0.13 -0.75 4.56 3.92 2dcvA11 TYR 1 HB2 -0.00 -0.02 0.05 -0.04 3.06 3.05 2dcvA11 TYR 1 HB3 -0.00 -0.02 0.11 -0.04 2.98 3.03 2dcvA11 TYR 1 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.12 2dcvA11 TYR 1 HE2 -0.02 -0.00 -0.00 -0.04 6.85 6.78 2dcvA11 VAL 2 H 0.04 0.15 0.08 -0.55 8.24 7.95 2dcvA11 VAL 2 HA 0.05 0.07 0.55 -0.75 4.13 4.05 2dcvA11 VAL 2 HB 0.04 0.02 0.07 -0.04 2.12 2.21 2dcvA11 VAL 2 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 2dcvA11 VAL 2 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 2dcvA11 SER 3 H 0.02 0.13 0.14 -0.55 8.46 8.21 2dcvA11 SER 3 HA -0.02 0.12 0.73 -0.75 4.49 4.57 2dcvA11 SER 3 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 2dcvA11 SER 3 HB3 0.01 -0.03 0.18 -0.04 3.93 4.05 2dcvA11 CYS 4 H -0.02 0.21 0.14 -0.55 8.50 8.28 2dcvA11 CYS 4 HA -0.01 0.24 0.82 -0.75 4.58 4.88 2dcvA11 CYS 4 HB2 -0.00 0.03 -0.12 -0.04 2.97 2.84 2dcvA11 CYS 4 HB3 -0.00 0.03 -0.19 -0.04 2.97 2.77 2dcvA11 LEU 5 H -0.01 0.29 0.02 -0.55 8.37 8.12 2dcvA11 LEU 5 HA 0.01 0.08 0.56 -0.75 4.35 4.24 2dcvA11 LEU 5 HB2 -0.02 0.11 0.05 -0.04 1.64 1.74 2dcvA11 LEU 5 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.47 2dcvA11 LEU 5 HG -0.01 -0.01 -0.07 -0.04 1.64 1.50 2dcvA11 LEU 5 HD13 -0.03 0.05 -0.13 -0.04 0.93 0.78 2dcvA11 LEU 5 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 2dcvA11 PHE 6 H 0.09 0.17 0.19 -0.55 8.34 8.23 2dcvA11 PHE 6 HA -0.34 0.11 0.66 -0.75 4.62 4.30 2dcvA11 PHE 6 HB2 -0.14 0.05 0.06 -0.04 3.15 3.09 2dcvA11 PHE 6 HB3 -0.12 0.07 -0.02 -0.04 3.06 2.95 2dcvA11 PHE 6 HD2 -0.21 0.06 -0.01 -0.04 7.28 7.07 2dcvA11 PHE 6 HE2 -0.14 0.02 0.01 -0.04 7.38 7.23 2dcvA11 PHE 6 HZ -0.05 0.01 0.01 -0.04 7.32 7.24 2dcvA11 ARG 7 H -1.55 0.11 0.09 -0.55 8.46 6.55 2dcvA11 ARG 7 HA -0.18 0.12 0.34 -0.75 4.34 3.86 2dcvA11 ARG 7 HB2 -0.12 0.06 0.01 -0.04 1.90 1.80 2dcvA11 ARG 7 HB3 -0.08 -0.02 0.02 -0.04 1.80 1.67 2dcvA11 ARG 7 HG2 -0.99 0.01 0.06 -0.04 1.67 0.70 2dcvA11 ARG 7 HG3 -0.79 -0.04 0.14 -0.04 1.67 0.94 2dcvA11 ARG 7 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 2dcvA11 ARG 7 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 2dcvA11 GLY 8 H -0.06 0.35 0.27 -0.55 8.43 8.44 2dcvA11 GLY 8 HA2 -0.01 0.00 0.40 -0.51 4.01 3.89 2dcvA11 GLY 8 HA3 0.00 0.18 0.87 -0.51 4.01 4.55 2dcvA11 ALA 9 H -0.02 0.29 -0.05 -0.55 8.40 8.07 2dcvA11 ALA 9 HA 0.01 0.15 0.68 -0.75 4.34 4.43 2dcvA11 ALA 9 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2dcvA11 ARG 10 H 0.02 0.14 0.19 -0.55 8.46 8.26 2dcvA11 ARG 10 HA 0.01 0.18 1.04 -0.75 4.34 4.83 2dcvA11 ARG 10 HB2 0.05 -0.04 0.12 -0.04 1.90 1.99 2dcvA11 ARG 10 HB3 0.08 -0.03 -0.01 -0.04 1.80 1.80 2dcvA11 ARG 10 HG2 0.04 0.13 0.10 -0.04 1.67 1.90 2dcvA11 ARG 10 HG3 0.04 -0.01 -0.04 -0.04 1.67 1.62 2dcvA11 ARG 10 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.21 2dcvA11 ARG 10 HD3 0.12 -0.07 -0.00 -0.04 3.22 3.23 2dcvA11 CYS 11 H -0.01 0.49 -0.07 -0.55 8.50 8.35 2dcvA11 CYS 11 HA -0.10 0.05 0.52 -0.75 4.58 4.29 2dcvA11 CYS 11 HB2 -0.08 0.12 -0.15 -0.04 2.97 2.81 2dcvA11 CYS 11 HB3 -0.04 0.11 -0.29 -0.04 2.97 2.71 2dcvA11 ARG 12 H -0.35 0.15 0.08 -0.55 8.46 7.78 2dcvA11 ARG 12 HA -0.37 0.02 0.92 -0.75 4.34 4.14 2dcvA11 ARG 12 HB2 -1.08 0.26 0.17 -0.04 1.90 1.22 2dcvA11 ARG 12 HB3 -2.46 -0.04 0.04 -0.04 1.80 -0.70 2dcvA11 ARG 12 HG2 -0.97 0.04 -0.08 -0.04 1.67 0.62 2dcvA11 ARG 12 HG3 -0.46 -0.06 -0.17 -0.04 1.67 0.94 2dcvA11 ARG 12 HD2 -0.17 -0.09 -0.33 -0.04 3.22 2.59 2dcvA11 ARG 12 HD3 -0.46 0.07 -0.03 -0.04 3.22 2.76 2dcvA11 VAL 13 H -0.40 0.58 0.25 -0.55 8.24 8.12 2dcvA11 VAL 13 HA -0.23 0.08 0.33 -0.75 4.13 3.56 2dcvA11 VAL 13 HB -0.52 0.03 0.00 -0.04 2.12 1.60 2dcvA11 VAL 13 HG13 -0.23 0.00 0.02 -0.04 0.97 0.72 2dcvA11 VAL 13 HG23 -1.46 0.01 0.17 -0.04 0.95 -0.36 2dcvA11 TYR 14 H -0.61 0.06 -0.10 -0.55 8.29 7.09 2dcvA11 TYR 14 HA -0.06 0.22 0.65 -0.75 4.56 4.61 2dcvA11 TYR 14 HB2 -0.05 -0.04 0.06 -0.04 3.06 2.98 2dcvA11 TYR 14 HB3 -0.03 0.04 0.15 -0.04 2.98 3.10 2dcvA11 TYR 14 HD2 -0.01 0.05 -0.06 -0.04 7.15 7.09 2dcvA11 TYR 14 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2dcvA11 SER 15 H -0.15 0.34 -0.89 -0.55 8.46 7.21 2dcvA11 SER 15 HA -0.09 -0.04 0.33 -0.75 4.49 3.94 2dcvA11 SER 15 HB2 -0.22 -0.14 0.12 -0.04 3.95 3.67 2dcvA11 SER 15 HB3 -0.10 0.20 -0.11 -0.04 3.93 3.88 2dcvA11 GLY 16 H -0.04 -0.02 0.08 -0.55 8.43 7.91 2dcvA11 GLY 16 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 2dcvA11 GLY 16 HA3 -0.02 -0.10 0.43 -0.51 4.01 3.81 2dcvA11 ARG 17 H -0.02 0.01 0.12 -0.55 8.46 8.02 2dcvA11 ARG 17 HA -0.02 0.07 0.45 -0.75 4.34 4.09 2dcvA11 ARG 17 HB2 -0.02 -0.06 0.16 -0.04 1.90 1.94 2dcvA11 ARG 17 HB3 -0.03 0.17 0.00 -0.04 1.80 1.90 2dcvA11 ARG 17 HG2 -0.03 -0.05 0.12 -0.04 1.67 1.66 2dcvA11 ARG 17 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 2dcvA11 ARG 17 HD2 -0.04 0.07 -0.01 -0.04 3.22 3.20 2dcvA11 ARG 17 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 2dcvA11 SER 18 H -0.04 0.03 0.12 -0.55 8.46 8.02 2dcvA11 SER 18 HA -0.03 0.11 0.37 -0.75 4.49 4.18 2dcvA11 SER 18 HB2 -0.07 -0.02 0.11 -0.04 3.95 3.93 2dcvA11 SER 18 HB3 -0.04 -0.01 0.16 -0.04 3.93 4.00 2dcvA11 CYS 19 H -0.01 0.03 0.07 -0.55 8.50 8.04 2dcvA11 CYS 19 HA -0.02 -0.02 0.41 -0.75 4.58 4.20 2dcvA11 CYS 19 HB2 0.04 0.03 -0.19 -0.04 2.97 2.81 2dcvA11 CYS 19 HB3 0.04 -0.01 -0.12 -0.04 2.97 2.84 2dcvA11 CYS 20 H -0.02 0.62 0.19 -0.55 8.50 8.75 2dcvA11 CYS 20 HA 0.02 0.01 0.31 -0.75 4.58 4.16 2dcvA11 CYS 20 HB2 -0.13 -0.00 0.01 -0.04 2.97 2.80 2dcvA11 CYS 20 HB3 0.10 -0.01 0.01 -0.04 2.97 3.03 2dcvA11 PHE 21 H 0.21 0.10 0.11 -0.55 8.34 8.21 2dcvA11 PHE 21 HA 0.07 0.06 0.45 -0.75 4.62 4.45 2dcvA11 PHE 21 HB2 0.05 -0.01 0.18 -0.04 3.15 3.33 2dcvA11 PHE 21 HB3 0.07 0.02 0.05 -0.04 3.06 3.17 2dcvA11 PHE 21 HD2 0.03 -0.01 0.02 -0.04 7.28 7.29 2dcvA11 PHE 21 HE2 0.02 0.00 0.00 -0.04 7.38 7.36 2dcvA11 PHE 21 HZ 0.02 -0.00 0.00 -0.04 7.32 7.29 2dcvA11 GLY 22 H 0.23 0.20 0.20 -0.55 8.43 8.51 2dcvA11 GLY 22 HA2 0.12 -0.00 0.38 -0.51 4.01 4.00 2dcvA11 GLY 22 HA3 0.15 0.18 0.79 -0.51 4.01 4.62 2dcvA11 TYR 23 H 0.33 0.52 -0.39 -0.55 8.29 8.19 2dcvA11 TYR 23 HA -0.14 -0.10 1.10 -0.75 4.56 4.67 2dcvA11 TYR 23 HB2 -0.09 -0.00 -0.05 -0.04 3.06 2.88 2dcvA11 TYR 23 HB3 -0.20 0.14 -0.16 -0.04 2.98 2.72 2dcvA11 TYR 23 HD2 -0.15 0.03 -0.45 -0.04 7.15 6.55 2dcvA11 TYR 23 HE2 -0.18 0.04 -0.05 -0.04 6.85 6.62 2dcvA11 TYR 24 H -0.43 0.50 0.26 -0.55 8.29 8.07 2dcvA11 TYR 24 HA 0.00 0.18 0.90 -0.75 4.56 4.89 2dcvA11 TYR 24 HB2 -0.02 -0.04 0.09 -0.04 3.06 3.05 2dcvA11 TYR 24 HB3 -0.02 0.00 -0.08 -0.04 2.98 2.84 2dcvA11 TYR 24 HD2 -0.00 -0.03 -0.39 -0.04 7.15 6.68 2dcvA11 TYR 24 HE2 0.05 -0.04 -0.12 -0.04 6.85 6.69 2dcvA11 CYS 25 H 0.23 0.21 0.13 -0.55 8.50 8.52 2dcvA11 CYS 25 HA 0.09 0.23 1.01 -0.75 4.58 5.16 2dcvA11 CYS 25 HB2 0.01 -0.03 -0.20 -0.04 2.97 2.71 2dcvA11 CYS 25 HB3 0.01 0.00 0.00 -0.04 2.97 2.95 2dcvA11 ARG 26 H 0.11 0.52 0.24 -0.55 8.46 8.78 2dcvA11 ARG 26 HA 0.02 0.14 0.91 -0.75 4.34 4.66 2dcvA11 ARG 26 HB2 0.18 0.01 0.03 -0.04 1.90 2.07 2dcvA11 ARG 26 HB3 0.06 0.09 -0.00 -0.04 1.80 1.90 2dcvA11 ARG 26 HG2 0.13 -0.08 -0.50 -0.04 1.67 1.18 2dcvA11 ARG 26 HG3 0.12 0.01 -0.12 -0.04 1.67 1.64 2dcvA11 ARG 26 HD2 -0.04 0.01 0.05 -0.04 3.22 3.20 2dcvA11 ARG 26 HD3 -0.20 -0.02 -0.06 -0.04 3.22 2.89 2dcvA11 ARG 27 H -0.03 0.10 0.03 -0.55 8.46 8.01 2dcvA11 ARG 27 HA -0.08 0.05 0.17 -0.75 4.34 3.73 2dcvA11 ARG 27 HB2 -0.15 -0.06 -0.13 -0.04 1.90 1.53 2dcvA11 ARG 27 HB3 -0.11 0.03 -0.10 -0.04 1.80 1.58 2dcvA11 ARG 27 HG2 -0.04 0.01 -0.32 -0.04 1.67 1.27 2dcvA11 ARG 27 HG3 -0.08 0.03 -0.21 -0.04 1.67 1.37 2dcvA11 ARG 27 HD2 -0.06 -0.01 0.00 -0.04 3.22 3.11 2dcvA11 ARG 27 HD3 -0.03 0.00 -0.08 -0.04 3.22 3.08 2dcvA11 ASP 28 H -0.18 0.47 0.29 -0.55 8.40 8.43 2dcvA11 ASP 28 HA -0.04 0.07 0.44 -0.75 4.63 4.35 2dcvA11 ASP 28 HB2 -0.67 -0.11 0.27 -0.04 2.71 2.17 2dcvA11 ASP 28 HB3 -0.25 0.02 0.03 -0.04 2.70 2.46 2dcvA11 PHE 29 H -0.67 0.06 0.07 -0.55 8.34 7.25 2dcvA11 PHE 29 HA 0.01 0.26 0.63 -0.75 4.62 4.76 2dcvA11 PHE 29 HB2 0.01 0.08 -0.03 -0.04 3.15 3.17 2dcvA11 PHE 29 HB3 0.01 0.10 -0.06 -0.04 3.06 3.07 2dcvA11 PHE 29 HD2 0.01 0.08 -0.35 -0.04 7.28 6.98 2dcvA11 PHE 29 HE2 0.01 0.04 -0.11 -0.04 7.38 7.28 2dcvA11 PHE 29 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2dcvA11 PRO 30 HA 0.06 0.02 0.37 -0.51 4.44 4.38 2dcvA11 PRO 30 HB2 0.07 0.05 0.18 -0.04 2.28 2.54 2dcvA11 PRO 30 HB3 0.06 0.04 0.13 -0.04 2.02 2.20 2dcvA11 PRO 30 HG2 0.10 0.04 0.11 -0.04 2.03 2.24 2dcvA11 PRO 30 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 2dcvA11 PRO 30 HD2 0.21 0.11 0.20 -0.04 3.68 4.16 2dcvA11 PRO 30 HD3 0.10 0.16 0.14 -0.04 3.65 4.01 2dcvA11 GLY 31 H 0.03 0.16 0.43 -0.55 8.43 8.52 2dcvA11 GLY 31 HA2 0.06 0.00 0.35 -0.51 4.01 3.92 2dcvA11 GLY 31 HA3 0.15 0.18 0.83 -0.51 4.01 4.66 2dcvA11 SER 32 H -0.10 0.60 0.31 -0.55 8.46 8.71 2dcvA11 SER 32 HA -0.12 0.14 0.64 -0.75 4.49 4.39 2dcvA11 SER 32 HB2 -1.26 -0.00 0.22 -0.04 3.95 2.87 2dcvA11 SER 32 HB3 -0.39 -0.03 0.15 -0.04 3.93 3.61 2dcvA11 ILE 33 H -0.05 0.05 0.27 -0.55 8.25 7.97 2dcvA11 ILE 33 HA -0.08 0.25 0.97 -0.75 4.18 4.56 2dcvA11 ILE 33 HB 0.09 0.10 0.04 -0.04 1.89 2.07 2dcvA11 ILE 33 HG12 0.33 -0.07 -0.12 -0.04 1.49 1.59 2dcvA11 ILE 33 HG13 -0.05 -0.01 0.13 -0.04 1.21 1.24 2dcvA11 ILE 33 HG23 0.16 -0.01 0.09 -0.04 0.93 1.12 2dcvA11 ILE 33 HD13 0.29 0.02 0.00 -0.04 0.88 1.15 2dcvA11 PHE 34 H 0.13 -0.00 0.25 -0.55 8.34 8.16 2dcvA11 PHE 34 HA -0.11 0.07 1.00 -0.75 4.62 4.83 2dcvA11 PHE 34 HB2 -0.08 -0.02 0.11 -0.04 3.15 3.12 2dcvA11 PHE 34 HB3 -0.06 0.13 0.01 -0.04 3.06 3.10 2dcvA11 PHE 34 HD2 -0.05 -0.10 -0.28 -0.04 7.28 6.82 2dcvA11 PHE 34 HE2 0.00 0.04 -0.06 -0.04 7.38 7.32 2dcvA11 PHE 34 HZ 0.01 0.05 -0.05 -0.04 7.32 7.29 2dcvA11 GLY 35 H -0.03 0.29 -0.00 -0.55 8.43 8.13 2dcvA11 GLY 35 HA2 -0.02 0.03 0.69 -0.51 4.01 4.21 2dcvA11 GLY 35 HA3 -0.04 0.26 0.43 -0.51 4.01 4.16 2dcvA11 THR 36 H 0.00 0.63 0.31 -0.55 8.28 8.67 2dcvA11 THR 36 HA 0.00 0.02 0.95 -0.75 4.39 4.60 2dcvA11 THR 36 HB 0.01 0.00 -0.06 -0.04 4.32 4.22 2dcvA11 THR 36 HG23 0.00 0.00 0.08 -0.04 1.22 1.26 2dcvA11 CYS 37 H -0.02 0.53 0.18 -0.55 8.50 8.64 2dcvA11 CYS 37 HA -0.04 0.20 0.86 -0.75 4.58 4.85 2dcvA11 CYS 37 HB2 -0.03 -0.04 -0.18 -0.04 2.97 2.68 2dcvA11 CYS 37 HB3 -0.06 -0.08 0.02 -0.04 2.97 2.80 2dcvA11 SER 38 H -0.24 0.72 0.32 -0.55 8.46 8.71 2dcvA11 SER 38 HA -0.14 0.12 0.90 -0.75 4.49 4.62 2dcvA11 SER 38 HB2 -0.49 -0.01 -0.06 -0.04 3.95 3.34 2dcvA11 SER 38 HB3 -0.33 0.06 0.03 -0.04 3.93 3.65 2dcvA11 ARG 39 H -0.25 0.14 0.15 -0.55 8.46 7.95 2dcvA11 ARG 39 HA -0.78 0.07 0.68 -0.75 4.34 3.56 2dcvA11 ARG 39 HB2 -0.63 0.12 -0.05 -0.04 1.90 1.29 2dcvA11 ARG 39 HB3 -0.76 -0.02 0.04 -0.04 1.80 1.01 2dcvA11 ARG 39 HG2 -0.16 0.00 0.04 -0.04 1.67 1.52 2dcvA11 ARG 39 HG3 -0.19 -0.07 0.15 -0.04 1.67 1.52 2dcvA11 ARG 39 HD2 -0.09 -0.01 -0.05 -0.04 3.22 3.03 2dcvA11 ARG 39 HD3 -0.15 0.05 -0.36 -0.04 3.22 2.72 2dcvA11 ARG 40 H -0.30 0.69 0.47 -0.55 8.46 8.77 2dcvA11 ARG 40 HA 0.46 -0.02 0.48 -0.75 4.34 4.50 2dcvA11 ARG 40 HB2 0.12 0.05 0.04 -0.04 1.90 2.07 2dcvA11 ARG 40 HB3 0.05 -0.01 0.24 -0.04 1.80 2.03 2dcvA11 ARG 40 HG2 0.17 -0.04 -0.09 -0.04 1.67 1.68 2dcvA11 ARG 40 HG3 0.19 -0.02 -0.06 -0.04 1.67 1.73 2dcvA11 ARG 40 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.18 2dcvA11 ARG 40 HD3 0.05 -0.00 -0.03 -0.04 3.22 3.20 2dcvA11 ASN 41 H 0.30 0.23 0.14 -0.55 8.53 8.65 2dcvA11 ASN 41 HA 0.07 0.17 0.87 -0.75 4.76 5.11 2dcvA11 ASN 41 HB2 -0.02 -0.00 -0.19 -0.04 2.88 2.63 2dcvA11 ASN 41 HB3 0.03 -0.01 0.17 -0.04 2.79 2.94 2dcvA11 ASN 41 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 2dcvA11 ASN 41 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.64 2dcvA11 PHE 42 H 0.21 0.15 -0.09 -0.55 8.34 8.06 2dcvA11 PHE 42 HA 0.00 0.27 0.76 -0.75 4.62 4.89 2dcvA11 PHE 42 HB2 -0.00 -0.02 -0.03 -0.04 3.15 3.06 2dcvA11 PHE 42 HB3 -0.01 0.03 0.04 -0.04 3.06 3.08 2dcvA11 PHE 42 HD2 -0.01 -0.05 -0.16 -0.04 7.28 7.01 2dcvA11 PHE 42 HE2 -0.09 -0.00 -0.03 -0.04 7.38 7.22 2dcvA11 PHE 42 HZ -0.07 -0.00 -0.02 -0.04 7.32 7.18