============================================================================= 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 15.549 -10.858 -6.125 -99.200 -91.000 PHE 6 1.000 2.367 -10.250 4.706 -99.200 -91.000 TYR 14 0.840 5.058 10.961 -4.993 -99.200 -91.000 PHE 21 1.000 7.920 -12.106 -4.405 -99.200 -91.000 TYR 23 0.840 0.020 -9.319 0.803 -99.200 -91.000 TYR 24 0.840 -3.711 -4.145 -4.171 -99.200 -91.000 PHE 29 1.000 -6.987 11.616 1.558 -99.200 -91.000 PHE 34 1.000 4.234 9.403 3.147 -99.200 -91.000 PHE 42 1.000 -4.201 -14.968 2.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA14 TYR 1 HA 0.06 -0.01 0.15 -0.75 4.56 4.00 2dcvA14 TYR 1 HB2 0.03 -0.04 -0.01 -0.04 3.06 3.00 2dcvA14 TYR 1 HB3 0.03 0.01 -0.01 -0.04 2.98 2.97 2dcvA14 TYR 1 HD2 0.04 -0.01 0.02 -0.04 7.15 7.16 2dcvA14 TYR 1 HE2 0.04 0.00 0.01 -0.04 6.85 6.86 2dcvA14 VAL 2 H 0.13 0.16 0.06 -0.55 8.24 8.04 2dcvA14 VAL 2 HA 0.07 0.17 0.86 -0.75 4.13 4.48 2dcvA14 VAL 2 HB 0.05 -0.06 0.20 -0.04 2.12 2.28 2dcvA14 VAL 2 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 2dcvA14 VAL 2 HG23 0.08 0.00 -0.03 -0.04 0.95 0.96 2dcvA14 SER 3 H 0.04 0.20 0.18 -0.55 8.46 8.33 2dcvA14 SER 3 HA 0.02 0.08 0.46 -0.75 4.49 4.29 2dcvA14 SER 3 HB2 0.01 0.05 -0.02 -0.04 3.95 3.95 2dcvA14 SER 3 HB3 0.01 0.12 0.09 -0.04 3.93 4.10 2dcvA14 CYS 4 H 0.01 0.16 0.11 -0.55 8.50 8.23 2dcvA14 CYS 4 HA -0.00 0.31 0.75 -0.75 4.58 4.88 2dcvA14 CYS 4 HB2 -0.01 -0.07 -0.24 -0.04 2.97 2.61 2dcvA14 CYS 4 HB3 -0.02 0.11 -0.23 -0.04 2.97 2.79 2dcvA14 LEU 5 H 0.00 0.20 0.03 -0.55 8.37 8.06 2dcvA14 LEU 5 HA 0.03 0.18 0.90 -0.75 4.35 4.71 2dcvA14 LEU 5 HB2 0.00 -0.07 0.04 -0.04 1.64 1.57 2dcvA14 LEU 5 HB3 0.01 0.04 -0.12 -0.04 1.64 1.53 2dcvA14 LEU 5 HG -0.00 -0.02 -0.30 -0.04 1.64 1.28 2dcvA14 LEU 5 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.73 2dcvA14 LEU 5 HD23 0.01 0.02 -0.09 -0.04 0.89 0.78 2dcvA14 PHE 6 H 0.11 0.20 0.04 -0.55 8.34 8.14 2dcvA14 PHE 6 HA -0.34 0.09 0.58 -0.75 4.62 4.20 2dcvA14 PHE 6 HB2 -0.13 0.00 -0.00 -0.04 3.15 2.98 2dcvA14 PHE 6 HB3 -0.10 0.14 -0.07 -0.04 3.06 2.99 2dcvA14 PHE 6 HD2 -0.27 0.05 -0.04 -0.04 7.28 6.98 2dcvA14 PHE 6 HE2 -0.19 0.04 -0.02 -0.04 7.38 7.17 2dcvA14 PHE 6 HZ 0.08 0.02 -0.01 -0.04 7.32 7.38 2dcvA14 ARG 7 H -1.27 0.09 0.05 -0.55 8.46 6.77 2dcvA14 ARG 7 HA -0.08 0.13 0.32 -0.75 4.34 3.95 2dcvA14 ARG 7 HB2 -0.11 0.06 0.01 -0.04 1.90 1.82 2dcvA14 ARG 7 HB3 -0.06 -0.05 0.06 -0.04 1.80 1.70 2dcvA14 ARG 7 HG2 -0.63 0.00 0.05 -0.04 1.67 1.05 2dcvA14 ARG 7 HG3 -0.48 -0.05 0.12 -0.04 1.67 1.22 2dcvA14 ARG 7 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2dcvA14 ARG 7 HD3 -0.10 0.01 -0.03 -0.04 3.22 3.06 2dcvA14 GLY 8 H -0.02 0.27 0.29 -0.55 8.43 8.42 2dcvA14 GLY 8 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 2dcvA14 GLY 8 HA3 0.02 0.14 0.71 -0.51 4.01 4.36 2dcvA14 ALA 9 H 0.01 0.07 0.17 -0.55 8.40 8.10 2dcvA14 ALA 9 HA 0.03 0.20 0.93 -0.75 4.34 4.75 2dcvA14 ALA 9 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2dcvA14 ARG 10 H 0.03 0.15 0.16 -0.55 8.46 8.25 2dcvA14 ARG 10 HA 0.03 0.23 0.85 -0.75 4.34 4.70 2dcvA14 ARG 10 HB2 0.06 -0.02 0.16 -0.04 1.90 2.06 2dcvA14 ARG 10 HB3 0.11 -0.01 -0.01 -0.04 1.80 1.85 2dcvA14 ARG 10 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.60 2dcvA14 ARG 10 HG3 0.07 -0.01 0.01 -0.04 1.67 1.71 2dcvA14 ARG 10 HD2 0.10 -0.05 -0.01 -0.04 3.22 3.22 2dcvA14 ARG 10 HD3 0.08 0.22 0.12 -0.04 3.22 3.60 2dcvA14 CYS 11 H -0.01 0.53 0.11 -0.55 8.50 8.57 2dcvA14 CYS 11 HA -0.11 0.10 0.69 -0.75 4.58 4.51 2dcvA14 CYS 11 HB2 -0.07 0.10 -0.13 -0.04 2.97 2.83 2dcvA14 CYS 11 HB3 -0.03 0.05 -0.34 -0.04 2.97 2.60 2dcvA14 ARG 12 H -0.32 0.15 0.10 -0.55 8.46 7.84 2dcvA14 ARG 12 HA -0.44 0.04 0.98 -0.75 4.34 4.17 2dcvA14 ARG 12 HB2 -0.89 0.22 0.18 -0.04 1.90 1.36 2dcvA14 ARG 12 HB3 -2.34 -0.04 0.04 -0.04 1.80 -0.58 2dcvA14 ARG 12 HG2 -0.34 -0.06 -0.09 -0.04 1.67 1.14 2dcvA14 ARG 12 HG3 -0.34 0.02 -0.20 -0.04 1.67 1.11 2dcvA14 ARG 12 HD2 -0.18 0.07 -0.09 -0.04 3.22 2.98 2dcvA14 ARG 12 HD3 -1.08 0.00 -0.05 -0.04 3.22 2.05 2dcvA14 VAL 13 H -0.40 0.63 0.24 -0.55 8.24 8.17 2dcvA14 VAL 13 HA -0.26 0.08 0.33 -0.75 4.13 3.52 2dcvA14 VAL 13 HB -0.54 0.03 0.03 -0.04 2.12 1.60 2dcvA14 VAL 13 HG13 -0.26 0.00 -0.01 -0.04 0.97 0.66 2dcvA14 VAL 13 HG23 -1.58 0.02 0.16 -0.04 0.95 -0.49 2dcvA14 TYR 14 H -0.55 0.06 -0.15 -0.55 8.29 7.10 2dcvA14 TYR 14 HA -0.05 0.21 0.65 -0.75 4.56 4.61 2dcvA14 TYR 14 HB2 -0.05 -0.04 0.05 -0.04 3.06 2.98 2dcvA14 TYR 14 HB3 -0.03 0.03 0.15 -0.04 2.98 3.10 2dcvA14 TYR 14 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.12 2dcvA14 TYR 14 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82 2dcvA14 SER 15 H -0.14 0.38 -0.81 -0.55 8.46 7.34 2dcvA14 SER 15 HA -0.07 -0.05 0.34 -0.75 4.49 3.96 2dcvA14 SER 15 HB2 -0.08 -0.12 0.11 -0.04 3.95 3.82 2dcvA14 SER 15 HB3 -0.18 -0.24 0.16 -0.04 3.93 3.63 2dcvA14 GLY 16 H -0.03 -0.02 0.09 -0.55 8.43 7.93 2dcvA14 GLY 16 HA2 0.00 0.10 0.40 -0.51 4.01 4.00 2dcvA14 GLY 16 HA3 -0.00 -0.11 0.43 -0.51 4.01 3.82 2dcvA14 ARG 17 H -0.00 0.01 0.13 -0.55 8.46 8.04 2dcvA14 ARG 17 HA -0.01 0.06 0.43 -0.75 4.34 4.07 2dcvA14 ARG 17 HB2 0.00 -0.06 0.18 -0.04 1.90 1.98 2dcvA14 ARG 17 HB3 -0.02 0.20 0.06 -0.04 1.80 1.99 2dcvA14 ARG 17 HG2 0.00 0.00 0.09 -0.04 1.67 1.73 2dcvA14 ARG 17 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 2dcvA14 ARG 17 HD2 -0.05 0.07 0.09 -0.04 3.22 3.29 2dcvA14 ARG 17 HD3 -0.02 -0.02 0.07 -0.04 3.22 3.21 2dcvA14 SER 18 H -0.03 0.03 0.15 -0.55 8.46 8.06 2dcvA14 SER 18 HA -0.02 0.10 0.43 -0.75 4.49 4.25 2dcvA14 SER 18 HB2 -0.06 0.08 0.09 -0.04 3.95 4.02 2dcvA14 SER 18 HB3 -0.01 -0.08 0.21 -0.04 3.93 4.01 2dcvA14 CYS 19 H 0.01 0.03 0.13 -0.55 8.50 8.13 2dcvA14 CYS 19 HA -0.00 -0.07 0.45 -0.75 4.58 4.20 2dcvA14 CYS 19 HB2 0.06 0.11 -0.24 -0.04 2.97 2.85 2dcvA14 CYS 19 HB3 0.07 -0.02 -0.06 -0.04 2.97 2.92 2dcvA14 CYS 20 H 0.01 0.46 0.08 -0.55 8.50 8.49 2dcvA14 CYS 20 HA -0.01 0.07 0.28 -0.75 4.58 4.18 2dcvA14 CYS 20 HB2 -0.08 0.02 -0.11 -0.04 2.97 2.76 2dcvA14 CYS 20 HB3 0.15 -0.03 0.03 -0.04 2.97 3.09 2dcvA14 PHE 21 H 0.39 0.10 0.08 -0.55 8.34 8.35 2dcvA14 PHE 21 HA 0.06 0.06 0.47 -0.75 4.62 4.46 2dcvA14 PHE 21 HB2 0.06 -0.01 0.15 -0.04 3.15 3.30 2dcvA14 PHE 21 HB3 0.05 0.04 0.01 -0.04 3.06 3.12 2dcvA14 PHE 21 HD2 -0.01 -0.04 0.04 -0.04 7.28 7.22 2dcvA14 PHE 21 HE2 -0.09 0.02 -0.02 -0.04 7.38 7.25 2dcvA14 PHE 21 HZ -0.23 0.04 -0.02 -0.04 7.32 7.07 2dcvA14 GLY 22 H 0.13 0.18 0.22 -0.55 8.43 8.42 2dcvA14 GLY 22 HA2 0.07 0.02 0.33 -0.51 4.01 3.92 2dcvA14 GLY 22 HA3 0.15 0.17 0.58 -0.51 4.01 4.40 2dcvA14 TYR 23 H 0.17 0.47 -0.12 -0.55 8.29 8.26 2dcvA14 TYR 23 HA -0.30 0.00 0.96 -0.75 4.56 4.47 2dcvA14 TYR 23 HB2 -0.05 0.02 -0.21 -0.04 3.06 2.78 2dcvA14 TYR 23 HB3 -0.17 0.05 -0.16 -0.04 2.98 2.66 2dcvA14 TYR 23 HD2 -0.15 0.07 -0.66 -0.04 7.15 6.37 2dcvA14 TYR 23 HE2 -0.23 0.03 -0.05 -0.04 6.85 6.56 2dcvA14 TYR 24 H -0.60 0.63 0.25 -0.55 8.29 8.02 2dcvA14 TYR 24 HA 0.00 0.15 0.96 -0.75 4.56 4.91 2dcvA14 TYR 24 HB2 -0.03 0.04 0.04 -0.04 3.06 3.06 2dcvA14 TYR 24 HB3 -0.02 0.02 -0.08 -0.04 2.98 2.86 2dcvA14 TYR 24 HD2 -0.04 -0.04 -0.33 -0.04 7.15 6.69 2dcvA14 TYR 24 HE2 -0.05 0.00 -0.06 -0.04 6.85 6.70 2dcvA14 CYS 25 H 0.13 0.17 0.14 -0.55 8.50 8.39 2dcvA14 CYS 25 HA 0.07 0.12 0.86 -0.75 4.58 4.89 2dcvA14 CYS 25 HB2 0.00 -0.03 -0.10 -0.04 2.97 2.80 2dcvA14 CYS 25 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 2dcvA14 ARG 26 H 0.07 0.68 0.33 -0.55 8.46 8.98 2dcvA14 ARG 26 HA -0.03 0.13 0.89 -0.75 4.34 4.59 2dcvA14 ARG 26 HB2 0.07 0.03 0.08 -0.04 1.90 2.03 2dcvA14 ARG 26 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 2dcvA14 ARG 26 HG2 0.14 -0.05 -0.39 -0.04 1.67 1.33 2dcvA14 ARG 26 HG3 0.28 -0.01 -0.09 -0.04 1.67 1.81 2dcvA14 ARG 26 HD2 -0.10 -0.00 -0.07 -0.04 3.22 3.01 2dcvA14 ARG 26 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 2dcvA14 ARG 27 H -0.06 0.13 0.08 -0.55 8.46 8.06 2dcvA14 ARG 27 HA -0.10 0.09 0.48 -0.75 4.34 4.06 2dcvA14 ARG 27 HB2 -0.10 0.01 -0.03 -0.04 1.90 1.74 2dcvA14 ARG 27 HB3 -0.17 -0.07 -0.03 -0.04 1.80 1.49 2dcvA14 ARG 27 HG2 -0.16 -0.01 -0.22 -0.04 1.67 1.24 2dcvA14 ARG 27 HG3 -0.12 0.01 -0.21 -0.04 1.67 1.31 2dcvA14 ARG 27 HD2 -0.13 0.05 -0.03 -0.04 3.22 3.08 2dcvA14 ARG 27 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.05 2dcvA14 ASP 28 H -0.19 0.26 0.19 -0.55 8.40 8.10 2dcvA14 ASP 28 HA 0.00 0.07 0.42 -0.75 4.63 4.38 2dcvA14 ASP 28 HB2 -0.59 -0.07 0.24 -0.04 2.71 2.26 2dcvA14 ASP 28 HB3 0.07 0.02 0.01 -0.04 2.70 2.76 2dcvA14 PHE 29 H -0.58 0.08 -0.02 -0.55 8.34 7.27 2dcvA14 PHE 29 HA -0.00 0.20 0.49 -0.75 4.62 4.55 2dcvA14 PHE 29 HB2 0.00 0.08 -0.05 -0.04 3.15 3.14 2dcvA14 PHE 29 HB3 0.00 0.12 -0.03 -0.04 3.06 3.10 2dcvA14 PHE 29 HD2 0.01 0.12 -0.42 -0.04 7.28 6.94 2dcvA14 PHE 29 HE2 0.01 0.05 -0.10 -0.04 7.38 7.30 2dcvA14 PHE 29 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2dcvA14 PRO 30 HA 0.03 -0.01 0.39 -0.51 4.44 4.33 2dcvA14 PRO 30 HB2 0.06 0.05 0.13 -0.04 2.28 2.49 2dcvA14 PRO 30 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2dcvA14 PRO 30 HG2 0.10 0.04 0.11 -0.04 2.03 2.25 2dcvA14 PRO 30 HG3 0.06 0.06 0.10 -0.04 2.03 2.20 2dcvA14 PRO 30 HD2 0.20 0.12 0.19 -0.04 3.68 4.15 2dcvA14 PRO 30 HD3 0.08 0.15 0.13 -0.04 3.65 3.97 2dcvA14 GLY 31 H -0.01 0.05 0.38 -0.55 8.43 8.30 2dcvA14 GLY 31 HA2 0.03 0.01 0.34 -0.51 4.01 3.87 2dcvA14 GLY 31 HA3 0.09 0.20 0.94 -0.51 4.01 4.73 2dcvA14 SER 32 H -0.13 0.05 0.29 -0.55 8.46 8.13 2dcvA14 SER 32 HA -0.17 0.22 0.91 -0.75 4.49 4.70 2dcvA14 SER 32 HB2 -0.40 -0.07 0.14 -0.04 3.95 3.57 2dcvA14 SER 32 HB3 -0.47 -0.04 0.24 -0.04 3.93 3.62 2dcvA14 ILE 33 H -0.04 0.08 0.26 -0.55 8.25 8.00 2dcvA14 ILE 33 HA -0.10 0.23 0.99 -0.75 4.18 4.54 2dcvA14 ILE 33 HB 0.17 0.08 0.01 -0.04 1.89 2.10 2dcvA14 ILE 33 HG12 0.40 -0.06 -0.11 -0.04 1.49 1.68 2dcvA14 ILE 33 HG13 0.25 -0.01 0.11 -0.04 1.21 1.52 2dcvA14 ILE 33 HG23 0.21 -0.00 0.08 -0.04 0.93 1.18 2dcvA14 ILE 33 HD13 0.40 0.02 -0.01 -0.04 0.88 1.25 2dcvA14 PHE 34 H 0.13 0.02 0.25 -0.55 8.34 8.19 2dcvA14 PHE 34 HA -0.08 0.11 1.03 -0.75 4.62 4.92 2dcvA14 PHE 34 HB2 -0.05 -0.03 0.11 -0.04 3.15 3.14 2dcvA14 PHE 34 HB3 -0.04 0.12 -0.01 -0.04 3.06 3.09 2dcvA14 PHE 34 HD2 -0.01 -0.11 -0.29 -0.04 7.28 6.83 2dcvA14 PHE 34 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 2dcvA14 PHE 34 HZ 0.03 0.04 -0.05 -0.04 7.32 7.30 2dcvA14 GLY 35 H -0.05 0.46 0.15 -0.55 8.43 8.45 2dcvA14 GLY 35 HA2 -0.01 0.05 0.74 -0.51 4.01 4.27 2dcvA14 GLY 35 HA3 -0.05 0.23 0.52 -0.51 4.01 4.21 2dcvA14 THR 36 H -0.00 0.60 0.31 -0.55 8.28 8.64 2dcvA14 THR 36 HA 0.01 0.19 1.03 -0.75 4.39 4.86 2dcvA14 THR 36 HB 0.01 0.00 -0.04 -0.04 4.32 4.25 2dcvA14 THR 36 HG23 0.01 -0.04 0.08 -0.04 1.22 1.24 2dcvA14 CYS 37 H 0.01 0.39 0.26 -0.55 8.50 8.61 2dcvA14 CYS 37 HA 0.03 0.14 0.81 -0.75 4.58 4.80 2dcvA14 CYS 37 HB2 0.01 -0.02 -0.13 -0.04 2.97 2.79 2dcvA14 CYS 37 HB3 -0.00 -0.01 -0.10 -0.04 2.97 2.81 2dcvA14 SER 38 H -0.03 0.85 0.40 -0.55 8.46 9.13 2dcvA14 SER 38 HA -0.11 0.08 0.94 -0.75 4.49 4.65 2dcvA14 SER 38 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.91 2dcvA14 SER 38 HB3 -0.08 0.01 0.07 -0.04 3.93 3.88 2dcvA14 ARG 39 H -0.31 0.11 0.14 -0.55 8.46 7.85 2dcvA14 ARG 39 HA -1.59 0.07 0.54 -0.75 4.34 2.60 2dcvA14 ARG 39 HB2 -0.63 0.01 -0.05 -0.04 1.90 1.18 2dcvA14 ARG 39 HB3 -0.67 -0.01 0.09 -0.04 1.80 1.17 2dcvA14 ARG 39 HG2 -0.27 -0.03 0.13 -0.04 1.67 1.46 2dcvA14 ARG 39 HG3 -0.27 0.05 -0.00 -0.04 1.67 1.40 2dcvA14 ARG 39 HD2 -0.24 -0.03 -0.04 -0.04 3.22 2.87 2dcvA14 ARG 39 HD3 -0.33 0.02 0.01 -0.04 3.22 2.89 2dcvA14 ARG 40 H -0.75 0.77 0.51 -0.55 8.46 8.44 2dcvA14 ARG 40 HA -0.29 0.10 0.60 -0.75 4.34 3.99 2dcvA14 ARG 40 HB2 -0.20 -0.11 -0.26 -0.04 1.90 1.28 2dcvA14 ARG 40 HB3 -0.10 0.04 -0.06 -0.04 1.80 1.64 2dcvA14 ARG 40 HG2 0.08 0.01 -0.15 -0.04 1.67 1.57 2dcvA14 ARG 40 HG3 0.37 -0.00 -0.01 -0.04 1.67 1.99 2dcvA14 ARG 40 HD2 0.24 -0.01 -0.14 -0.04 3.22 3.27 2dcvA14 ARG 40 HD3 0.08 -0.04 -0.10 -0.04 3.22 3.11 2dcvA14 ASN 41 H -0.23 0.28 0.04 -0.55 8.53 8.07 2dcvA14 ASN 41 HA -0.02 0.03 0.48 -0.75 4.76 4.50 2dcvA14 ASN 41 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 2dcvA14 ASN 41 HB3 0.00 0.15 -0.09 -0.04 2.79 2.81 2dcvA14 ASN 41 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 2dcvA14 ASN 41 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2dcvA14 PHE 42 H 0.09 0.15 -0.03 -0.55 8.34 7.99 2dcvA14 PHE 42 HA -0.03 0.18 0.44 -0.75 4.62 4.46 2dcvA14 PHE 42 HB2 -0.09 -0.02 0.03 -0.04 3.15 3.04 2dcvA14 PHE 42 HB3 -0.03 0.03 0.07 -0.04 3.06 3.09 2dcvA14 PHE 42 HD2 0.02 -0.00 0.00 -0.04 7.28 7.26 2dcvA14 PHE 42 HE2 0.11 0.00 0.01 -0.04 7.38 7.46 2dcvA14 PHE 42 HZ 0.08 0.01 0.01 -0.04 7.32 7.37