============================================================================= 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 8.677 -14.149 -0.798 -99.200 -91.000 PHE 6 1.000 2.749 -10.041 5.139 -99.200 -91.000 TYR 14 0.840 5.018 10.975 -5.085 -99.200 -91.000 PHE 21 1.000 6.457 -12.347 -6.496 -99.200 -91.000 TYR 23 0.840 -0.040 -9.340 0.937 -99.200 -91.000 TYR 24 0.840 -3.456 -4.420 -4.169 -99.200 -91.000 PHE 29 1.000 -7.373 11.622 1.126 -99.200 -91.000 PHE 34 1.000 4.205 9.167 3.227 -99.200 -91.000 PHE 42 1.000 -10.695 -8.719 -6.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA10 TYR 1 HA 0.05 -0.04 0.19 -0.75 4.56 4.00 2dcvA10 TYR 1 HB2 0.08 0.02 0.05 -0.04 3.06 3.17 2dcvA10 TYR 1 HB3 0.02 -0.03 0.02 -0.04 2.98 2.95 2dcvA10 TYR 1 HD2 0.12 0.01 -0.12 -0.04 7.15 7.11 2dcvA10 TYR 1 HE2 -0.05 0.01 -0.00 -0.04 6.85 6.77 2dcvA10 VAL 2 H 0.15 0.19 0.08 -0.55 8.24 8.11 2dcvA10 VAL 2 HA 0.04 0.13 0.60 -0.75 4.13 4.14 2dcvA10 VAL 2 HB 0.07 -0.01 0.08 -0.04 2.12 2.22 2dcvA10 VAL 2 HG13 0.03 0.00 -0.00 -0.04 0.97 0.96 2dcvA10 VAL 2 HG23 0.00 0.00 0.03 -0.04 0.95 0.95 2dcvA10 SER 3 H 0.03 0.13 -0.17 -0.55 8.46 7.90 2dcvA10 SER 3 HA -0.01 0.25 0.83 -0.75 4.49 4.80 2dcvA10 SER 3 HB2 0.01 -0.03 0.07 -0.04 3.95 3.97 2dcvA10 SER 3 HB3 0.01 0.01 0.17 -0.04 3.93 4.07 2dcvA10 CYS 4 H -0.04 0.21 -0.41 -0.55 8.50 7.71 2dcvA10 CYS 4 HA -0.00 0.21 0.76 -0.75 4.58 4.80 2dcvA10 CYS 4 HB2 -0.03 -0.00 -0.10 -0.04 2.97 2.80 2dcvA10 CYS 4 HB3 -0.01 0.08 -0.12 -0.04 2.97 2.87 2dcvA10 LEU 5 H -0.00 0.22 -0.00 -0.55 8.37 8.04 2dcvA10 LEU 5 HA 0.03 0.08 0.46 -0.75 4.35 4.17 2dcvA10 LEU 5 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 2dcvA10 LEU 5 HB3 0.02 0.01 -0.13 -0.04 1.64 1.50 2dcvA10 LEU 5 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 2dcvA10 LEU 5 HD13 -0.00 0.03 -0.15 -0.04 0.93 0.76 2dcvA10 LEU 5 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 2dcvA10 PHE 6 H 0.10 0.19 0.14 -0.55 8.34 8.22 2dcvA10 PHE 6 HA -0.31 0.11 0.71 -0.75 4.62 4.37 2dcvA10 PHE 6 HB2 -0.15 0.08 -0.02 -0.04 3.15 3.02 2dcvA10 PHE 6 HB3 -0.10 0.09 -0.04 -0.04 3.06 2.97 2dcvA10 PHE 6 HD2 -0.31 0.05 -0.02 -0.04 7.28 6.96 2dcvA10 PHE 6 HE2 -0.30 0.01 -0.01 -0.04 7.38 7.05 2dcvA10 PHE 6 HZ -0.07 -0.00 0.00 -0.04 7.32 7.20 2dcvA10 ARG 7 H -1.52 0.09 0.06 -0.55 8.46 6.53 2dcvA10 ARG 7 HA -0.10 0.22 0.37 -0.75 4.34 4.07 2dcvA10 ARG 7 HB2 -0.13 0.03 0.03 -0.04 1.90 1.80 2dcvA10 ARG 7 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 2dcvA10 ARG 7 HG2 -0.86 0.00 0.05 -0.04 1.67 0.82 2dcvA10 ARG 7 HG3 -1.28 -0.06 0.12 -0.04 1.67 0.41 2dcvA10 ARG 7 HD2 -0.10 0.03 -0.09 -0.04 3.22 3.02 2dcvA10 ARG 7 HD3 -0.10 -0.00 -0.00 -0.04 3.22 3.07 2dcvA10 GLY 8 H -0.02 0.31 0.34 -0.55 8.43 8.52 2dcvA10 GLY 8 HA2 0.01 -0.01 0.37 -0.51 4.01 3.86 2dcvA10 GLY 8 HA3 0.00 0.13 0.68 -0.51 4.01 4.32 2dcvA10 ALA 9 H 0.01 0.07 0.18 -0.55 8.40 8.12 2dcvA10 ALA 9 HA 0.03 0.20 0.95 -0.75 4.34 4.76 2dcvA10 ALA 9 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2dcvA10 ARG 10 H 0.04 0.17 0.15 -0.55 8.46 8.26 2dcvA10 ARG 10 HA 0.06 0.27 0.86 -0.75 4.34 4.78 2dcvA10 ARG 10 HB2 0.08 -0.02 0.19 -0.04 1.90 2.11 2dcvA10 ARG 10 HB3 0.16 -0.01 0.02 -0.04 1.80 1.92 2dcvA10 ARG 10 HG2 0.05 0.07 -0.03 -0.04 1.67 1.73 2dcvA10 ARG 10 HG3 0.04 -0.01 0.01 -0.04 1.67 1.67 2dcvA10 ARG 10 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 2dcvA10 ARG 10 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 2dcvA10 CYS 11 H 0.03 0.46 0.06 -0.55 8.50 8.49 2dcvA10 CYS 11 HA -0.03 0.15 0.87 -0.75 4.58 4.80 2dcvA10 CYS 11 HB2 -0.05 0.11 -0.14 -0.04 2.97 2.84 2dcvA10 CYS 11 HB3 -0.01 0.02 -0.29 -0.04 2.97 2.66 2dcvA10 ARG 12 H -0.25 0.16 0.10 -0.55 8.46 7.92 2dcvA10 ARG 12 HA -0.45 0.06 0.92 -0.75 4.34 4.12 2dcvA10 ARG 12 HB2 -1.06 0.27 0.23 -0.04 1.90 1.30 2dcvA10 ARG 12 HB3 -2.38 -0.04 0.05 -0.04 1.80 -0.61 2dcvA10 ARG 12 HG2 -0.34 -0.09 -0.24 -0.04 1.67 0.96 2dcvA10 ARG 12 HG3 -0.47 0.06 -0.16 -0.04 1.67 1.06 2dcvA10 ARG 12 HD2 -0.50 0.00 -0.02 -0.04 3.22 2.66 2dcvA10 ARG 12 HD3 -0.19 -0.05 0.06 -0.04 3.22 3.00 2dcvA10 VAL 13 H -0.47 0.38 0.14 -0.55 8.24 7.74 2dcvA10 VAL 13 HA -0.29 0.08 0.33 -0.75 4.13 3.50 2dcvA10 VAL 13 HB -0.57 0.04 0.00 -0.04 2.12 1.55 2dcvA10 VAL 13 HG13 -0.30 0.00 -0.03 -0.04 0.97 0.60 2dcvA10 VAL 13 HG23 -1.63 0.02 0.12 -0.04 0.95 -0.58 2dcvA10 TYR 14 H -0.61 0.06 -0.13 -0.55 8.29 7.06 2dcvA10 TYR 14 HA -0.07 0.21 0.65 -0.75 4.56 4.59 2dcvA10 TYR 14 HB2 -0.09 -0.03 0.07 -0.04 3.06 2.96 2dcvA10 TYR 14 HB3 -0.05 0.03 0.16 -0.04 2.98 3.08 2dcvA10 TYR 14 HD2 -0.06 0.04 -0.02 -0.04 7.15 7.08 2dcvA10 TYR 14 HE2 -0.03 0.01 0.01 -0.04 6.85 6.80 2dcvA10 SER 15 H -0.15 0.34 -0.86 -0.55 8.46 7.24 2dcvA10 SER 15 HA -0.05 -0.01 0.38 -0.75 4.49 4.05 2dcvA10 SER 15 HB2 -0.17 -0.20 0.15 -0.04 3.95 3.69 2dcvA10 SER 15 HB3 -0.08 0.18 -0.06 -0.04 3.93 3.92 2dcvA10 GLY 16 H -0.02 -0.01 0.09 -0.55 8.43 7.95 2dcvA10 GLY 16 HA2 -0.00 0.08 0.37 -0.51 4.01 3.96 2dcvA10 GLY 16 HA3 -0.00 -0.10 0.43 -0.51 4.01 3.83 2dcvA10 ARG 17 H -0.00 0.01 0.12 -0.55 8.46 8.03 2dcvA10 ARG 17 HA -0.01 0.11 0.50 -0.75 4.34 4.19 2dcvA10 ARG 17 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.94 2dcvA10 ARG 17 HB3 -0.01 0.16 0.06 -0.04 1.80 1.96 2dcvA10 ARG 17 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 2dcvA10 ARG 17 HG3 -0.01 0.01 0.09 -0.04 1.67 1.72 2dcvA10 ARG 17 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 2dcvA10 ARG 17 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 2dcvA10 SER 18 H -0.02 0.03 0.13 -0.55 8.46 8.05 2dcvA10 SER 18 HA -0.01 0.08 0.39 -0.75 4.49 4.20 2dcvA10 SER 18 HB2 -0.05 -0.01 0.12 -0.04 3.95 3.97 2dcvA10 SER 18 HB3 -0.02 0.01 0.17 -0.04 3.93 4.05 2dcvA10 CYS 19 H 0.02 0.01 0.09 -0.55 8.50 8.07 2dcvA10 CYS 19 HA 0.01 0.01 0.38 -0.75 4.58 4.22 2dcvA10 CYS 19 HB2 0.08 0.03 -0.36 -0.04 2.97 2.68 2dcvA10 CYS 19 HB3 0.09 -0.02 -0.16 -0.04 2.97 2.84 2dcvA10 CYS 20 H -0.00 0.44 0.10 -0.55 8.50 8.48 2dcvA10 CYS 20 HA -0.06 0.07 0.33 -0.75 4.58 4.16 2dcvA10 CYS 20 HB2 -0.14 -0.03 -0.07 -0.04 2.97 2.69 2dcvA10 CYS 20 HB3 -0.17 -0.04 0.06 -0.04 2.97 2.78 2dcvA10 PHE 21 H 0.02 0.12 0.12 -0.55 8.34 8.05 2dcvA10 PHE 21 HA 0.05 0.06 0.47 -0.75 4.62 4.45 2dcvA10 PHE 21 HB2 -0.01 -0.00 0.19 -0.04 3.15 3.28 2dcvA10 PHE 21 HB3 0.10 0.01 0.05 -0.04 3.06 3.18 2dcvA10 PHE 21 HD2 0.17 -0.00 0.02 -0.04 7.28 7.43 2dcvA10 PHE 21 HE2 0.08 0.00 0.01 -0.04 7.38 7.43 2dcvA10 PHE 21 HZ 0.06 -0.00 0.00 -0.04 7.32 7.34 2dcvA10 GLY 22 H 0.10 0.22 0.24 -0.55 8.43 8.44 2dcvA10 GLY 22 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 2dcvA10 GLY 22 HA3 0.14 0.15 0.75 -0.51 4.01 4.54 2dcvA10 TYR 23 H 0.17 0.57 -0.15 -0.55 8.29 8.33 2dcvA10 TYR 23 HA -0.37 0.15 0.98 -0.75 4.56 4.56 2dcvA10 TYR 23 HB2 -0.05 -0.02 -0.12 -0.04 3.06 2.82 2dcvA10 TYR 23 HB3 -0.10 0.07 -0.06 -0.04 2.98 2.85 2dcvA10 TYR 23 HD2 -0.12 0.00 -0.61 -0.04 7.15 6.38 2dcvA10 TYR 23 HE2 -0.18 0.02 -0.07 -0.04 6.85 6.57 2dcvA10 TYR 24 H -0.10 0.56 0.22 -0.55 8.29 8.42 2dcvA10 TYR 24 HA 0.01 0.11 0.82 -0.75 4.56 4.74 2dcvA10 TYR 24 HB2 -0.02 -0.03 0.06 -0.04 3.06 3.03 2dcvA10 TYR 24 HB3 -0.01 0.05 -0.08 -0.04 2.98 2.91 2dcvA10 TYR 24 HD2 -0.01 -0.08 -0.14 -0.04 7.15 6.88 2dcvA10 TYR 24 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.66 2dcvA10 CYS 25 H 0.10 0.18 0.11 -0.55 8.50 8.34 2dcvA10 CYS 25 HA 0.05 0.21 0.92 -0.75 4.58 5.02 2dcvA10 CYS 25 HB2 -0.00 -0.03 -0.13 -0.04 2.97 2.77 2dcvA10 CYS 25 HB3 -0.05 0.01 0.01 -0.04 2.97 2.90 2dcvA10 ARG 26 H -0.01 0.63 0.29 -0.55 8.46 8.82 2dcvA10 ARG 26 HA -0.16 0.10 0.83 -0.75 4.34 4.36 2dcvA10 ARG 26 HB2 -0.05 -0.02 0.09 -0.04 1.90 1.88 2dcvA10 ARG 26 HB3 -0.12 0.06 0.02 -0.04 1.80 1.72 2dcvA10 ARG 26 HG2 -0.23 -0.09 -0.30 -0.04 1.67 1.01 2dcvA10 ARG 26 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.60 2dcvA10 ARG 26 HD2 -0.09 0.03 -0.07 -0.04 3.22 3.05 2dcvA10 ARG 26 HD3 -0.15 0.02 -0.04 -0.04 3.22 3.01 2dcvA10 ARG 27 H -0.12 0.14 0.10 -0.55 8.46 8.03 2dcvA10 ARG 27 HA -0.13 0.06 0.41 -0.75 4.34 3.93 2dcvA10 ARG 27 HB2 -0.12 0.03 0.01 -0.04 1.90 1.78 2dcvA10 ARG 27 HB3 -0.17 -0.05 -0.08 -0.04 1.80 1.46 2dcvA10 ARG 27 HG2 -0.18 -0.03 -0.13 -0.04 1.67 1.29 2dcvA10 ARG 27 HG3 -0.16 0.03 -0.18 -0.04 1.67 1.32 2dcvA10 ARG 27 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.03 2dcvA10 ARG 27 HD3 -0.15 0.01 -0.03 -0.04 3.22 3.01 2dcvA10 ASP 28 H -0.22 0.18 0.17 -0.55 8.40 7.99 2dcvA10 ASP 28 HA -0.07 0.08 0.41 -0.75 4.63 4.29 2dcvA10 ASP 28 HB2 -0.69 -0.11 0.25 -0.04 2.71 2.11 2dcvA10 ASP 28 HB3 -0.30 0.03 0.02 -0.04 2.70 2.41 2dcvA10 PHE 29 H -0.59 0.08 -0.01 -0.55 8.34 7.27 2dcvA10 PHE 29 HA -0.03 0.20 0.45 -0.75 4.62 4.49 2dcvA10 PHE 29 HB2 -0.01 0.07 -0.04 -0.04 3.15 3.13 2dcvA10 PHE 29 HB3 -0.01 0.13 -0.05 -0.04 3.06 3.09 2dcvA10 PHE 29 HD2 -0.00 0.10 -0.47 -0.04 7.28 6.87 2dcvA10 PHE 29 HE2 0.01 0.07 -0.12 -0.04 7.38 7.29 2dcvA10 PHE 29 HZ 0.01 0.00 -0.03 -0.04 7.32 7.25 2dcvA10 PRO 30 HA 0.03 -0.00 0.36 -0.51 4.44 4.32 2dcvA10 PRO 30 HB2 0.07 0.04 0.21 -0.04 2.28 2.57 2dcvA10 PRO 30 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 2dcvA10 PRO 30 HG2 0.04 0.05 0.09 -0.04 2.03 2.18 2dcvA10 PRO 30 HG3 0.03 0.04 0.08 -0.04 2.03 2.15 2dcvA10 PRO 30 HD2 0.16 0.13 0.14 -0.04 3.68 4.07 2dcvA10 PRO 30 HD3 0.10 0.16 0.16 -0.04 3.65 4.02 2dcvA10 GLY 31 H 0.00 0.04 0.41 -0.55 8.43 8.34 2dcvA10 GLY 31 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 2dcvA10 GLY 31 HA3 0.12 0.20 0.96 -0.51 4.01 4.78 2dcvA10 SER 32 H -0.11 -0.00 0.28 -0.55 8.46 8.08 2dcvA10 SER 32 HA -0.17 0.23 0.88 -0.75 4.49 4.67 2dcvA10 SER 32 HB2 -0.52 -0.01 0.26 -0.04 3.95 3.63 2dcvA10 SER 32 HB3 -0.87 0.02 0.15 -0.04 3.93 3.20 2dcvA10 ILE 33 H -0.06 0.06 0.26 -0.55 8.25 7.96 2dcvA10 ILE 33 HA -0.05 0.22 1.00 -0.75 4.18 4.60 2dcvA10 ILE 33 HB 0.14 0.08 -0.02 -0.04 1.89 2.05 2dcvA10 ILE 33 HG12 0.66 0.01 -0.06 -0.04 1.49 2.06 2dcvA10 ILE 33 HG13 0.13 -0.09 0.05 -0.04 1.21 1.25 2dcvA10 ILE 33 HG23 0.21 -0.00 0.08 -0.04 0.93 1.17 2dcvA10 ILE 33 HD13 0.29 0.01 0.02 -0.04 0.88 1.15 2dcvA10 PHE 34 H 0.12 0.03 0.27 -0.55 8.34 8.21 2dcvA10 PHE 34 HA -0.09 0.12 0.96 -0.75 4.62 4.85 2dcvA10 PHE 34 HB2 -0.05 -0.03 0.06 -0.04 3.15 3.09 2dcvA10 PHE 34 HB3 -0.05 0.11 -0.02 -0.04 3.06 3.06 2dcvA10 PHE 34 HD2 -0.02 -0.11 -0.31 -0.04 7.28 6.80 2dcvA10 PHE 34 HE2 0.02 0.03 -0.07 -0.04 7.38 7.31 2dcvA10 PHE 34 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 2dcvA10 GLY 35 H -0.00 0.43 0.10 -0.55 8.43 8.41 2dcvA10 GLY 35 HA2 -0.02 0.07 0.75 -0.51 4.01 4.30 2dcvA10 GLY 35 HA3 -0.06 0.20 0.43 -0.51 4.01 4.07 2dcvA10 THR 36 H -0.02 0.51 0.31 -0.55 8.28 8.54 2dcvA10 THR 36 HA 0.02 0.28 1.07 -0.75 4.39 5.01 2dcvA10 THR 36 HB 0.01 -0.01 -0.01 -0.04 4.32 4.28 2dcvA10 THR 36 HG23 0.02 0.06 0.08 -0.04 1.22 1.34 2dcvA10 CYS 37 H 0.03 0.34 0.30 -0.55 8.50 8.63 2dcvA10 CYS 37 HA 0.09 0.29 1.01 -0.75 4.58 5.22 2dcvA10 CYS 37 HB2 0.04 -0.03 -0.10 -0.04 2.97 2.83 2dcvA10 CYS 37 HB3 0.02 -0.01 -0.07 -0.04 2.97 2.88 2dcvA10 SER 38 H 0.22 0.48 0.32 -0.55 8.46 8.94 2dcvA10 SER 38 HA 0.06 0.11 0.92 -0.75 4.49 4.82 2dcvA10 SER 38 HB2 0.25 0.04 0.01 -0.04 3.95 4.21 2dcvA10 SER 38 HB3 0.07 -0.00 0.14 -0.04 3.93 4.10 2dcvA10 ARG 39 H -0.15 0.10 0.17 -0.55 8.46 8.03 2dcvA10 ARG 39 HA -1.43 0.10 0.57 -0.75 4.34 2.83 2dcvA10 ARG 39 HB2 -0.25 0.14 0.08 -0.04 1.90 1.83 2dcvA10 ARG 39 HB3 -0.56 -0.05 0.16 -0.04 1.80 1.31 2dcvA10 ARG 39 HG2 -0.51 0.01 0.04 -0.04 1.67 1.17 2dcvA10 ARG 39 HG3 -0.19 -0.08 0.13 -0.04 1.67 1.49 2dcvA10 ARG 39 HD2 -0.13 0.03 0.02 -0.04 3.22 3.10 2dcvA10 ARG 39 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 2dcvA10 ARG 40 H -0.66 0.54 0.44 -0.55 8.46 8.23 2dcvA10 ARG 40 HA -0.91 0.08 0.58 -0.75 4.34 3.33 2dcvA10 ARG 40 HB2 -0.49 -0.04 -0.21 -0.04 1.90 1.11 2dcvA10 ARG 40 HB3 -0.24 -0.04 0.13 -0.04 1.80 1.62 2dcvA10 ARG 40 HG2 0.05 0.01 0.02 -0.04 1.67 1.70 2dcvA10 ARG 40 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.50 2dcvA10 ARG 40 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2dcvA10 ARG 40 HD3 -0.06 -0.00 -0.10 -0.04 3.22 3.02 2dcvA10 ASN 41 H -0.23 -0.01 0.06 -0.55 8.53 7.80 2dcvA10 ASN 41 HA -0.19 0.11 0.54 -0.75 4.76 4.46 2dcvA10 ASN 41 HB2 -0.14 -0.04 0.10 -0.04 2.88 2.76 2dcvA10 ASN 41 HB3 -0.14 0.07 0.01 -0.04 2.79 2.69 2dcvA10 ASN 41 HD21 -0.12 -0.04 0.07 -0.04 7.03 6.90 2dcvA10 ASN 41 HD22 -0.07 0.02 0.01 -0.04 7.74 7.65 2dcvA10 PHE 42 H -0.50 0.20 0.05 -0.55 8.34 7.54 2dcvA10 PHE 42 HA -0.03 0.14 0.34 -0.75 4.62 4.32 2dcvA10 PHE 42 HB2 -0.00 -0.01 0.03 -0.04 3.15 3.12 2dcvA10 PHE 42 HB3 0.00 0.19 -0.20 -0.04 3.06 3.01 2dcvA10 PHE 42 HD2 0.01 0.12 -0.15 -0.04 7.28 7.22 2dcvA10 PHE 42 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 2dcvA10 PHE 42 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27