============================================================================= 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 21.881 -6.765 0.126 -99.200 -91.000 PHE 6 1.000 2.555 -10.132 4.819 -99.200 -91.000 TYR 14 0.840 4.870 10.442 -6.163 -99.200 -91.000 PHE 21 1.000 4.636 -13.678 -5.887 -99.200 -91.000 TYR 23 0.840 0.012 -9.504 1.115 -99.200 -91.000 TYR 24 0.840 -3.359 -3.409 -4.289 -99.200 -91.000 PHE 29 1.000 -7.252 11.519 1.622 -99.200 -91.000 PHE 34 1.000 4.413 9.154 2.758 -99.200 -91.000 PHE 42 1.000 -6.067 -8.648 -13.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA9 TYR 1 HA -0.00 -0.01 0.21 -0.75 4.56 4.01 2dcvA9 TYR 1 HB2 -0.00 -0.04 0.07 -0.04 3.06 3.05 2dcvA9 TYR 1 HB3 -0.00 0.01 -0.07 -0.04 2.98 2.88 2dcvA9 TYR 1 HD2 -0.00 -0.00 0.03 -0.04 7.15 7.13 2dcvA9 TYR 1 HE2 -0.00 0.00 0.01 -0.04 6.85 6.82 2dcvA9 VAL 2 H 0.13 0.16 0.02 -0.55 8.24 8.01 2dcvA9 VAL 2 HA 0.06 0.08 0.43 -0.75 4.13 3.95 2dcvA9 VAL 2 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 2dcvA9 VAL 2 HG13 0.03 0.00 0.10 -0.04 0.97 1.06 2dcvA9 VAL 2 HG23 0.02 -0.01 0.00 -0.04 0.95 0.93 2dcvA9 SER 3 H 0.05 0.69 0.20 -0.55 8.46 8.87 2dcvA9 SER 3 HA 0.01 0.08 0.80 -0.75 4.49 4.64 2dcvA9 SER 3 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 2dcvA9 SER 3 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.82 2dcvA9 CYS 4 H 0.02 0.15 0.12 -0.55 8.50 8.24 2dcvA9 CYS 4 HA 0.04 0.30 0.78 -0.75 4.58 4.95 2dcvA9 CYS 4 HB2 0.08 -0.06 -0.32 -0.04 2.97 2.62 2dcvA9 CYS 4 HB3 0.07 0.07 -0.25 -0.04 2.97 2.82 2dcvA9 LEU 5 H 0.06 0.21 0.06 -0.55 8.37 8.15 2dcvA9 LEU 5 HA 0.05 0.19 0.82 -0.75 4.35 4.65 2dcvA9 LEU 5 HB2 0.04 -0.08 -0.02 -0.04 1.64 1.53 2dcvA9 LEU 5 HB3 0.03 0.04 -0.10 -0.04 1.64 1.56 2dcvA9 LEU 5 HG 0.03 0.01 -0.25 -0.04 1.64 1.39 2dcvA9 LEU 5 HD13 0.01 0.04 -0.16 -0.04 0.93 0.78 2dcvA9 LEU 5 HD23 0.03 0.04 -0.06 -0.04 0.89 0.85 2dcvA9 PHE 6 H 0.11 0.18 0.08 -0.55 8.34 8.16 2dcvA9 PHE 6 HA -0.34 0.16 0.80 -0.75 4.62 4.49 2dcvA9 PHE 6 HB2 -0.13 0.01 -0.08 -0.04 3.15 2.92 2dcvA9 PHE 6 HB3 -0.11 0.13 -0.07 -0.04 3.06 2.98 2dcvA9 PHE 6 HD2 -0.26 0.06 -0.03 -0.04 7.28 7.01 2dcvA9 PHE 6 HE2 -0.18 0.04 -0.02 -0.04 7.38 7.19 2dcvA9 PHE 6 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 2dcvA9 ARG 7 H -1.38 0.11 0.05 -0.55 8.46 6.69 2dcvA9 ARG 7 HA -0.09 0.21 0.37 -0.75 4.34 4.08 2dcvA9 ARG 7 HB2 -0.05 0.04 0.03 -0.04 1.90 1.88 2dcvA9 ARG 7 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.79 2dcvA9 ARG 7 HG2 -0.67 0.02 0.06 -0.04 1.67 1.04 2dcvA9 ARG 7 HG3 -0.38 -0.06 0.13 -0.04 1.67 1.32 2dcvA9 ARG 7 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2dcvA9 ARG 7 HD3 0.04 0.01 0.01 -0.04 3.22 3.23 2dcvA9 GLY 8 H -0.02 0.34 0.35 -0.55 8.43 8.55 2dcvA9 GLY 8 HA2 0.00 -0.00 0.38 -0.51 4.01 3.88 2dcvA9 GLY 8 HA3 0.02 0.12 0.65 -0.51 4.01 4.28 2dcvA9 ALA 9 H -0.00 0.05 0.22 -0.55 8.40 8.12 2dcvA9 ALA 9 HA 0.02 0.21 0.95 -0.75 4.34 4.77 2dcvA9 ALA 9 HB3 0.03 0.08 0.02 -0.04 1.41 1.49 2dcvA9 ARG 10 H 0.03 0.15 0.17 -0.55 8.46 8.26 2dcvA9 ARG 10 HA 0.04 0.29 0.85 -0.75 4.34 4.77 2dcvA9 ARG 10 HB2 0.05 -0.02 0.17 -0.04 1.90 2.06 2dcvA9 ARG 10 HB3 0.11 -0.02 -0.02 -0.04 1.80 1.83 2dcvA9 ARG 10 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 2dcvA9 ARG 10 HG3 0.05 0.14 0.05 -0.04 1.67 1.87 2dcvA9 ARG 10 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2dcvA9 ARG 10 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 2dcvA9 CYS 11 H 0.03 0.52 0.12 -0.55 8.50 8.62 2dcvA9 CYS 11 HA -0.01 0.07 0.60 -0.75 4.58 4.48 2dcvA9 CYS 11 HB2 -0.06 0.10 -0.10 -0.04 2.97 2.88 2dcvA9 CYS 11 HB3 -0.01 0.08 -0.34 -0.04 2.97 2.66 2dcvA9 ARG 12 H -0.25 0.13 0.10 -0.55 8.46 7.89 2dcvA9 ARG 12 HA -0.43 0.05 0.87 -0.75 4.34 4.08 2dcvA9 ARG 12 HB2 -0.90 0.05 0.28 -0.04 1.90 1.29 2dcvA9 ARG 12 HB3 -2.59 -0.02 0.16 -0.04 1.80 -0.69 2dcvA9 ARG 12 HG2 -0.89 0.02 -0.00 -0.04 1.67 0.76 2dcvA9 ARG 12 HG3 -0.39 -0.08 0.01 -0.04 1.67 1.16 2dcvA9 ARG 12 HD2 -0.17 0.04 -0.58 -0.04 3.22 2.46 2dcvA9 ARG 12 HD3 -0.44 -0.00 -0.05 -0.04 3.22 2.68 2dcvA9 VAL 13 H -0.50 0.34 0.13 -0.55 8.24 7.65 2dcvA9 VAL 13 HA -0.27 0.10 0.36 -0.75 4.13 3.57 2dcvA9 VAL 13 HB -0.56 0.06 -0.01 -0.04 2.12 1.56 2dcvA9 VAL 13 HG13 -0.29 0.01 -0.04 -0.04 0.97 0.61 2dcvA9 VAL 13 HG23 -1.57 0.02 0.13 -0.04 0.95 -0.51 2dcvA9 TYR 14 H -0.63 0.06 -0.03 -0.55 8.29 7.15 2dcvA9 TYR 14 HA -0.06 0.22 0.65 -0.75 4.56 4.61 2dcvA9 TYR 14 HB2 -0.08 -0.03 0.07 -0.04 3.06 2.98 2dcvA9 TYR 14 HB3 -0.04 0.05 0.16 -0.04 2.98 3.10 2dcvA9 TYR 14 HD2 -0.05 0.06 -0.04 -0.04 7.15 7.08 2dcvA9 TYR 14 HE2 -0.03 0.01 -0.00 -0.04 6.85 6.79 2dcvA9 SER 15 H -0.15 0.16 -1.00 -0.55 8.46 6.93 2dcvA9 SER 15 HA -0.05 -0.03 0.29 -0.75 4.49 3.95 2dcvA9 SER 15 HB2 -0.16 0.09 0.05 -0.04 3.95 3.89 2dcvA9 SER 15 HB3 -0.05 0.20 -0.12 -0.04 3.93 3.91 2dcvA9 GLY 16 H 0.01 -0.02 0.08 -0.55 8.43 7.95 2dcvA9 GLY 16 HA2 0.02 0.09 0.38 -0.51 4.01 3.99 2dcvA9 GLY 16 HA3 0.02 -0.08 0.43 -0.51 4.01 3.87 2dcvA9 ARG 17 H 0.03 0.04 0.13 -0.55 8.46 8.10 2dcvA9 ARG 17 HA 0.03 0.07 0.47 -0.75 4.34 4.16 2dcvA9 ARG 17 HB2 0.03 -0.04 0.17 -0.04 1.90 2.02 2dcvA9 ARG 17 HB3 0.04 0.18 0.04 -0.04 1.80 2.02 2dcvA9 ARG 17 HG2 0.04 0.05 0.04 -0.04 1.67 1.76 2dcvA9 ARG 17 HG3 0.04 -0.13 0.16 -0.04 1.67 1.69 2dcvA9 ARG 17 HD2 0.03 0.02 0.04 -0.04 3.22 3.27 2dcvA9 ARG 17 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 2dcvA9 SER 18 H 0.04 0.04 0.14 -0.55 8.46 8.13 2dcvA9 SER 18 HA 0.03 0.08 0.40 -0.75 4.49 4.25 2dcvA9 SER 18 HB2 0.06 0.05 0.09 -0.04 3.95 4.11 2dcvA9 SER 18 HB3 0.07 -0.08 0.19 -0.04 3.93 4.07 2dcvA9 CYS 19 H 0.07 0.01 0.11 -0.55 8.50 8.14 2dcvA9 CYS 19 HA 0.06 -0.08 0.43 -0.75 4.58 4.24 2dcvA9 CYS 19 HB2 0.13 0.04 -0.29 -0.04 2.97 2.80 2dcvA9 CYS 19 HB3 0.14 0.04 -0.12 -0.04 2.97 2.99 2dcvA9 CYS 20 H 0.10 0.70 0.20 -0.55 8.50 8.96 2dcvA9 CYS 20 HA 0.15 0.07 0.38 -0.75 4.58 4.42 2dcvA9 CYS 20 HB2 0.13 0.01 -0.01 -0.04 2.97 3.06 2dcvA9 CYS 20 HB3 0.20 -0.05 0.06 -0.04 2.97 3.13 2dcvA9 PHE 21 H 0.31 0.10 0.10 -0.55 8.34 8.30 2dcvA9 PHE 21 HA 0.11 0.05 0.48 -0.75 4.62 4.51 2dcvA9 PHE 21 HB2 0.08 0.01 0.14 -0.04 3.15 3.34 2dcvA9 PHE 21 HB3 0.12 0.00 0.13 -0.04 3.06 3.27 2dcvA9 PHE 21 HD2 0.06 0.01 -0.02 -0.04 7.28 7.29 2dcvA9 PHE 21 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 2dcvA9 PHE 21 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 2dcvA9 GLY 22 H -0.29 0.18 0.25 -0.55 8.43 8.01 2dcvA9 GLY 22 HA2 -0.29 0.03 0.37 -0.51 4.01 3.62 2dcvA9 GLY 22 HA3 -0.08 0.14 0.70 -0.51 4.01 4.26 2dcvA9 TYR 23 H 0.19 0.45 -0.01 -0.55 8.29 8.36 2dcvA9 TYR 23 HA 0.08 -0.06 0.97 -0.75 4.56 4.80 2dcvA9 TYR 23 HB2 0.04 0.03 -0.17 -0.04 3.06 2.92 2dcvA9 TYR 23 HB3 -0.02 0.02 -0.15 -0.04 2.98 2.78 2dcvA9 TYR 23 HD2 -0.08 0.01 -0.64 -0.04 7.15 6.39 2dcvA9 TYR 23 HE2 -0.17 0.02 -0.04 -0.04 6.85 6.62 2dcvA9 TYR 24 H 0.32 1.00 0.36 -0.55 8.29 9.41 2dcvA9 TYR 24 HA 0.03 0.04 0.71 -0.75 4.56 4.59 2dcvA9 TYR 24 HB2 -0.00 0.01 0.11 -0.04 3.06 3.13 2dcvA9 TYR 24 HB3 -0.01 0.01 -0.24 -0.04 2.98 2.71 2dcvA9 TYR 24 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.97 2dcvA9 TYR 24 HE2 -0.03 0.12 -0.28 -0.04 6.85 6.61 2dcvA9 CYS 25 H 0.02 0.12 0.15 -0.55 8.50 8.25 2dcvA9 CYS 25 HA -0.18 0.13 0.74 -0.75 4.58 4.52 2dcvA9 CYS 25 HB2 -0.05 -0.04 -0.05 -0.04 2.97 2.78 2dcvA9 CYS 25 HB3 -0.07 0.03 -0.05 -0.04 2.97 2.84 2dcvA9 ARG 26 H -0.20 0.59 0.28 -0.55 8.46 8.58 2dcvA9 ARG 26 HA -0.15 0.10 0.78 -0.75 4.34 4.31 2dcvA9 ARG 26 HB2 -0.25 0.02 0.03 -0.04 1.90 1.67 2dcvA9 ARG 26 HB3 -0.13 0.10 -0.02 -0.04 1.80 1.71 2dcvA9 ARG 26 HG2 -0.68 0.15 -0.44 -0.04 1.67 0.67 2dcvA9 ARG 26 HG3 -0.45 -0.03 -0.15 -0.04 1.67 1.01 2dcvA9 ARG 26 HD2 -0.02 -0.06 0.06 -0.04 3.22 3.16 2dcvA9 ARG 26 HD3 0.22 -0.01 -0.03 -0.04 3.22 3.36 2dcvA9 ARG 27 H -0.10 0.13 0.06 -0.55 8.46 7.99 2dcvA9 ARG 27 HA -0.14 0.08 0.41 -0.75 4.34 3.93 2dcvA9 ARG 27 HB2 -0.19 -0.08 -0.01 -0.04 1.90 1.58 2dcvA9 ARG 27 HB3 -0.16 0.03 -0.06 -0.04 1.80 1.57 2dcvA9 ARG 27 HG2 -0.07 0.03 0.00 -0.04 1.67 1.59 2dcvA9 ARG 27 HG3 -0.07 0.04 -0.22 -0.04 1.67 1.38 2dcvA9 ARG 27 HD2 -0.03 0.03 -0.15 -0.04 3.22 3.02 2dcvA9 ARG 27 HD3 -0.09 0.03 -0.19 -0.04 3.22 2.92 2dcvA9 ASP 28 H -0.23 0.16 0.14 -0.55 8.40 7.92 2dcvA9 ASP 28 HA -0.03 0.10 0.48 -0.75 4.63 4.43 2dcvA9 ASP 28 HB2 -0.61 -0.09 0.25 -0.04 2.71 2.22 2dcvA9 ASP 28 HB3 0.03 0.03 0.02 -0.04 2.70 2.74 2dcvA9 PHE 29 H -0.58 0.06 0.02 -0.55 8.34 7.30 2dcvA9 PHE 29 HA -0.00 0.19 0.45 -0.75 4.62 4.51 2dcvA9 PHE 29 HB2 0.00 0.08 -0.05 -0.04 3.15 3.13 2dcvA9 PHE 29 HB3 -0.00 0.13 -0.04 -0.04 3.06 3.11 2dcvA9 PHE 29 HD2 0.00 0.12 -0.44 -0.04 7.28 6.92 2dcvA9 PHE 29 HE2 0.01 0.06 -0.10 -0.04 7.38 7.31 2dcvA9 PHE 29 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2dcvA9 PRO 30 HA 0.04 -0.01 0.37 -0.51 4.44 4.32 2dcvA9 PRO 30 HB2 0.07 0.06 0.16 -0.04 2.28 2.53 2dcvA9 PRO 30 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 2dcvA9 PRO 30 HG2 0.11 0.05 0.10 -0.04 2.03 2.24 2dcvA9 PRO 30 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2dcvA9 PRO 30 HD2 0.20 0.13 0.19 -0.04 3.68 4.15 2dcvA9 PRO 30 HD3 0.09 0.14 0.12 -0.04 3.65 3.97 2dcvA9 GLY 31 H -0.02 0.03 0.42 -0.55 8.43 8.31 2dcvA9 GLY 31 HA2 0.02 0.01 0.35 -0.51 4.01 3.87 2dcvA9 GLY 31 HA3 0.09 0.21 0.96 -0.51 4.01 4.76 2dcvA9 SER 32 H -0.15 -0.00 0.30 -0.55 8.46 8.06 2dcvA9 SER 32 HA -0.23 0.24 0.92 -0.75 4.49 4.66 2dcvA9 SER 32 HB2 -1.20 0.06 0.13 -0.04 3.95 2.89 2dcvA9 SER 32 HB3 -0.40 -0.06 0.17 -0.04 3.93 3.60 2dcvA9 ILE 33 H -0.07 0.08 0.26 -0.55 8.25 7.97 2dcvA9 ILE 33 HA -0.10 0.22 1.00 -0.75 4.18 4.53 2dcvA9 ILE 33 HB 0.09 0.08 -0.00 -0.04 1.89 2.01 2dcvA9 ILE 33 HG12 0.43 0.03 -0.02 -0.04 1.49 1.89 2dcvA9 ILE 33 HG13 0.13 -0.07 -0.05 -0.04 1.21 1.18 2dcvA9 ILE 33 HG23 0.20 -0.01 0.08 -0.04 0.93 1.16 2dcvA9 ILE 33 HD13 0.12 0.01 0.06 -0.04 0.88 1.03 2dcvA9 PHE 34 H 0.08 0.04 0.27 -0.55 8.34 8.18 2dcvA9 PHE 34 HA -0.10 0.11 0.90 -0.75 4.62 4.77 2dcvA9 PHE 34 HB2 -0.06 -0.02 0.05 -0.04 3.15 3.08 2dcvA9 PHE 34 HB3 -0.06 0.10 -0.02 -0.04 3.06 3.05 2dcvA9 PHE 34 HD2 -0.04 -0.11 -0.30 -0.04 7.28 6.78 2dcvA9 PHE 34 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.29 2dcvA9 PHE 34 HZ 0.01 0.03 -0.05 -0.04 7.32 7.28 2dcvA9 GLY 35 H -0.01 0.46 0.12 -0.55 8.43 8.45 2dcvA9 GLY 35 HA2 -0.03 0.07 0.74 -0.51 4.01 4.28 2dcvA9 GLY 35 HA3 -0.08 0.28 0.55 -0.51 4.01 4.25 2dcvA9 THR 36 H -0.07 0.44 0.30 -0.55 8.28 8.41 2dcvA9 THR 36 HA -0.02 0.35 1.09 -0.75 4.39 5.06 2dcvA9 THR 36 HB -0.04 -0.00 -0.03 -0.04 4.32 4.21 2dcvA9 THR 36 HG23 -0.01 0.02 0.09 -0.04 1.22 1.28 2dcvA9 CYS 37 H -0.03 0.29 0.29 -0.55 8.50 8.50 2dcvA9 CYS 37 HA -0.12 0.17 0.86 -0.75 4.58 4.74 2dcvA9 CYS 37 HB2 -0.02 -0.02 -0.15 -0.04 2.97 2.74 2dcvA9 CYS 37 HB3 -0.02 0.10 -0.02 -0.04 2.97 2.99 2dcvA9 SER 38 H -0.22 0.84 0.38 -0.55 8.46 8.92 2dcvA9 SER 38 HA 0.01 0.10 0.92 -0.75 4.49 4.76 2dcvA9 SER 38 HB2 -0.24 0.06 -0.04 -0.04 3.95 3.68 2dcvA9 SER 38 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.96 2dcvA9 ARG 39 H -0.03 0.11 0.16 -0.55 8.46 8.15 2dcvA9 ARG 39 HA -0.57 0.11 0.70 -0.75 4.34 3.83 2dcvA9 ARG 39 HB2 -0.20 -0.03 0.05 -0.04 1.90 1.68 2dcvA9 ARG 39 HB3 -0.62 0.17 0.11 -0.04 1.80 1.42 2dcvA9 ARG 39 HG2 -0.31 0.04 0.05 -0.04 1.67 1.41 2dcvA9 ARG 39 HG3 -0.21 -0.09 0.07 -0.04 1.67 1.39 2dcvA9 ARG 39 HD2 -0.07 0.00 0.11 -0.04 3.22 3.22 2dcvA9 ARG 39 HD3 -0.06 0.03 0.05 -0.04 3.22 3.20 2dcvA9 ARG 40 H -0.18 0.41 0.15 -0.55 8.46 8.29 2dcvA9 ARG 40 HA -0.37 0.11 0.67 -0.75 4.34 4.00 2dcvA9 ARG 40 HB2 -0.36 0.00 -0.16 -0.04 1.90 1.35 2dcvA9 ARG 40 HB3 -0.49 0.01 -0.17 -0.04 1.80 1.11 2dcvA9 ARG 40 HG2 -0.06 -0.06 -0.66 -0.04 1.67 0.84 2dcvA9 ARG 40 HG3 -0.19 0.01 -0.09 -0.04 1.67 1.36 2dcvA9 ARG 40 HD2 -0.17 0.00 -0.13 -0.04 3.22 2.88 2dcvA9 ARG 40 HD3 -0.05 0.15 -0.19 -0.04 3.22 3.09 2dcvA9 ASN 41 H -0.17 0.22 0.11 -0.55 8.53 8.15 2dcvA9 ASN 41 HA -0.07 0.17 0.92 -0.75 4.76 5.02 2dcvA9 ASN 41 HB2 -0.07 0.01 0.07 -0.04 2.88 2.85 2dcvA9 ASN 41 HB3 -0.06 -0.01 -0.05 -0.04 2.79 2.63 2dcvA9 ASN 41 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.87 2dcvA9 ASN 41 HD22 -0.07 -0.00 -0.07 -0.04 7.74 7.56 2dcvA9 PHE 42 H 0.05 0.24 0.01 -0.55 8.34 8.09 2dcvA9 PHE 42 HA -0.09 0.27 0.75 -0.75 4.62 4.79 2dcvA9 PHE 42 HB2 -0.12 -0.00 -0.13 -0.04 3.15 2.86 2dcvA9 PHE 42 HB3 -0.08 0.02 0.04 -0.04 3.06 3.00 2dcvA9 PHE 42 HD2 -0.08 0.00 -0.03 -0.04 7.28 7.13 2dcvA9 PHE 42 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.29 2dcvA9 PHE 42 HZ -0.04 -0.00 -0.00 -0.04 7.32 7.24