============================================================================= 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 20.081 -3.578 -2.614 -99.200 -91.000 PHE 6 1.000 3.411 -10.024 5.784 -99.200 -91.000 TYR 14 0.840 5.325 10.919 -5.159 -99.200 -91.000 PHE 21 1.000 5.056 -13.473 -6.188 -99.200 -91.000 TYR 23 0.840 0.072 -9.177 1.215 -99.200 -91.000 TYR 24 0.840 -3.600 -3.563 -3.994 -99.200 -91.000 PHE 29 1.000 -6.877 11.727 1.826 -99.200 -91.000 PHE 34 1.000 4.121 9.391 2.942 -99.200 -91.000 PHE 42 1.000 -9.332 -7.319 -9.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA1 TYR 1 HA 0.01 -0.01 0.22 -0.75 4.56 4.03 2dcvA1 TYR 1 HB2 0.01 0.00 0.06 -0.04 3.06 3.09 2dcvA1 TYR 1 HB3 0.01 -0.12 0.09 -0.04 2.98 2.91 2dcvA1 TYR 1 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.98 2dcvA1 TYR 1 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 2dcvA1 VAL 2 H 0.19 -0.00 0.14 -0.55 8.24 8.02 2dcvA1 VAL 2 HA 0.03 0.21 0.95 -0.75 4.13 4.57 2dcvA1 VAL 2 HB 0.24 0.00 -0.03 -0.04 2.12 2.29 2dcvA1 VAL 2 HG13 0.10 -0.00 0.03 -0.04 0.97 1.06 2dcvA1 VAL 2 HG23 0.06 -0.01 -0.04 -0.04 0.95 0.92 2dcvA1 SER 3 H 0.08 -0.07 0.15 -0.55 8.46 8.07 2dcvA1 SER 3 HA 0.03 0.08 0.48 -0.75 4.49 4.33 2dcvA1 SER 3 HB2 0.04 -0.03 0.12 -0.04 3.95 4.03 2dcvA1 SER 3 HB3 0.02 0.08 0.05 -0.04 3.93 4.05 2dcvA1 CYS 4 H 0.03 0.12 0.15 -0.55 8.50 8.26 2dcvA1 CYS 4 HA 0.04 0.28 0.69 -0.75 4.58 4.84 2dcvA1 CYS 4 HB2 0.08 -0.01 -0.20 -0.04 2.97 2.80 2dcvA1 CYS 4 HB3 0.07 0.14 -0.23 -0.04 2.97 2.90 2dcvA1 LEU 5 H 0.04 0.31 0.05 -0.55 8.37 8.22 2dcvA1 LEU 5 HA 0.03 0.10 0.59 -0.75 4.35 4.32 2dcvA1 LEU 5 HB2 -0.00 -0.08 -0.03 -0.04 1.64 1.49 2dcvA1 LEU 5 HB3 -0.02 0.04 -0.11 -0.04 1.64 1.51 2dcvA1 LEU 5 HG 0.01 0.02 -0.14 -0.04 1.64 1.48 2dcvA1 LEU 5 HD13 -0.03 0.04 -0.18 -0.04 0.93 0.72 2dcvA1 LEU 5 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.81 2dcvA1 PHE 6 H 0.09 0.15 0.12 -0.55 8.34 8.15 2dcvA1 PHE 6 HA -0.31 0.14 0.74 -0.75 4.62 4.45 2dcvA1 PHE 6 HB2 -0.09 0.03 0.02 -0.04 3.15 3.06 2dcvA1 PHE 6 HB3 -0.11 0.11 -0.04 -0.04 3.06 2.97 2dcvA1 PHE 6 HD2 -0.12 0.07 -0.02 -0.04 7.28 7.17 2dcvA1 PHE 6 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 2dcvA1 PHE 6 HZ 0.02 0.01 0.01 -0.04 7.32 7.31 2dcvA1 ARG 7 H -1.68 0.11 0.08 -0.55 8.46 6.41 2dcvA1 ARG 7 HA -0.37 0.09 0.35 -0.75 4.34 3.66 2dcvA1 ARG 7 HB2 -0.21 0.04 0.03 -0.04 1.90 1.72 2dcvA1 ARG 7 HB3 -0.51 -0.01 0.08 -0.04 1.80 1.32 2dcvA1 ARG 7 HG2 -0.96 0.02 0.06 -0.04 1.67 0.75 2dcvA1 ARG 7 HG3 -1.03 -0.07 0.13 -0.04 1.67 0.66 2dcvA1 ARG 7 HD2 -0.10 0.03 -0.09 -0.04 3.22 3.02 2dcvA1 ARG 7 HD3 -0.10 0.01 -0.00 -0.04 3.22 3.08 2dcvA1 GLY 8 H -0.12 0.37 0.32 -0.55 8.43 8.46 2dcvA1 GLY 8 HA2 -0.05 0.01 0.39 -0.51 4.01 3.85 2dcvA1 GLY 8 HA3 -0.03 0.09 0.60 -0.51 4.01 4.15 2dcvA1 ALA 9 H -0.07 0.11 0.12 -0.55 8.40 8.01 2dcvA1 ALA 9 HA -0.01 0.20 0.92 -0.75 4.34 4.70 2dcvA1 ALA 9 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 2dcvA1 ARG 10 H 0.00 0.15 0.16 -0.55 8.46 8.22 2dcvA1 ARG 10 HA -0.01 0.21 0.83 -0.75 4.34 4.62 2dcvA1 ARG 10 HB2 0.03 0.00 0.11 -0.04 1.90 2.00 2dcvA1 ARG 10 HB3 0.05 -0.02 0.08 -0.04 1.80 1.87 2dcvA1 ARG 10 HG2 0.17 -0.07 -0.08 -0.04 1.67 1.65 2dcvA1 ARG 10 HG3 0.07 0.17 0.10 -0.04 1.67 1.96 2dcvA1 ARG 10 HD2 0.05 -0.00 0.00 -0.04 3.22 3.23 2dcvA1 ARG 10 HD3 0.12 -0.03 -0.02 -0.04 3.22 3.25 2dcvA1 CYS 11 H -0.06 0.52 0.10 -0.55 8.50 8.52 2dcvA1 CYS 11 HA -0.12 0.09 0.68 -0.75 4.58 4.48 2dcvA1 CYS 11 HB2 -0.10 0.11 -0.17 -0.04 2.97 2.77 2dcvA1 CYS 11 HB3 -0.07 0.06 -0.30 -0.04 2.97 2.62 2dcvA1 ARG 12 H -0.33 0.15 0.09 -0.55 8.46 7.82 2dcvA1 ARG 12 HA -0.45 0.05 0.94 -0.75 4.34 4.13 2dcvA1 ARG 12 HB2 -1.01 0.15 0.14 -0.04 1.90 1.14 2dcvA1 ARG 12 HB3 -2.37 -0.03 0.03 -0.04 1.80 -0.61 2dcvA1 ARG 12 HG2 -0.35 -0.07 -0.27 -0.04 1.67 0.94 2dcvA1 ARG 12 HG3 -0.47 0.06 -0.17 -0.04 1.67 1.05 2dcvA1 ARG 12 HD2 -0.57 -0.06 -0.00 -0.04 3.22 2.55 2dcvA1 ARG 12 HD3 -0.23 -0.03 0.01 -0.04 3.22 2.93 2dcvA1 VAL 13 H -0.41 0.61 0.27 -0.55 8.24 8.16 2dcvA1 VAL 13 HA -0.25 0.08 0.34 -0.75 4.13 3.55 2dcvA1 VAL 13 HB -0.53 0.03 0.02 -0.04 2.12 1.60 2dcvA1 VAL 13 HG13 -0.23 0.01 0.01 -0.04 0.97 0.71 2dcvA1 VAL 13 HG23 -1.54 0.00 0.16 -0.04 0.95 -0.47 2dcvA1 TYR 14 H -0.56 0.05 -0.11 -0.55 8.29 7.12 2dcvA1 TYR 14 HA -0.04 0.22 0.64 -0.75 4.56 4.62 2dcvA1 TYR 14 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 2dcvA1 TYR 14 HB3 -0.02 0.04 0.16 -0.04 2.98 3.12 2dcvA1 TYR 14 HD2 0.00 0.04 -0.03 -0.04 7.15 7.13 2dcvA1 TYR 14 HE2 0.03 -0.00 -0.00 -0.04 6.85 6.84 2dcvA1 SER 15 H -0.14 0.31 -0.90 -0.55 8.46 7.18 2dcvA1 SER 15 HA -0.06 -0.02 0.35 -0.75 4.49 4.01 2dcvA1 SER 15 HB2 -0.09 -0.13 0.14 -0.04 3.95 3.83 2dcvA1 SER 15 HB3 -0.20 -0.19 0.13 -0.04 3.93 3.63 2dcvA1 GLY 16 H -0.02 -0.01 0.06 -0.55 8.43 7.91 2dcvA1 GLY 16 HA2 0.01 0.11 0.44 -0.51 4.01 4.06 2dcvA1 GLY 16 HA3 0.01 -0.07 0.41 -0.51 4.01 3.85 2dcvA1 ARG 17 H 0.01 0.07 0.10 -0.55 8.46 8.08 2dcvA1 ARG 17 HA 0.00 0.06 0.44 -0.75 4.34 4.09 2dcvA1 ARG 17 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 2dcvA1 ARG 17 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 2dcvA1 ARG 17 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.61 2dcvA1 ARG 17 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.57 2dcvA1 ARG 17 HD2 -0.07 -0.00 -0.00 -0.04 3.22 3.11 2dcvA1 ARG 17 HD3 -0.00 0.07 -0.11 -0.04 3.22 3.14 2dcvA1 SER 18 H 0.01 0.05 0.12 -0.55 8.46 8.09 2dcvA1 SER 18 HA 0.01 0.08 0.38 -0.75 4.49 4.20 2dcvA1 SER 18 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 2dcvA1 SER 18 HB3 0.04 -0.06 0.20 -0.04 3.93 4.07 2dcvA1 CYS 19 H 0.05 0.02 0.09 -0.55 8.50 8.11 2dcvA1 CYS 19 HA 0.04 -0.06 0.41 -0.75 4.58 4.21 2dcvA1 CYS 19 HB2 0.11 0.14 -0.49 -0.04 2.97 2.68 2dcvA1 CYS 19 HB3 0.13 0.00 -0.21 -0.04 2.97 2.85 2dcvA1 CYS 20 H 0.09 0.55 0.13 -0.55 8.50 8.72 2dcvA1 CYS 20 HA 0.16 0.07 0.29 -0.75 4.58 4.34 2dcvA1 CYS 20 HB2 0.20 -0.00 -0.03 -0.04 2.97 3.10 2dcvA1 CYS 20 HB3 0.27 -0.07 0.06 -0.04 2.97 3.20 2dcvA1 PHE 21 H 0.33 0.09 0.09 -0.55 8.34 8.30 2dcvA1 PHE 21 HA 0.08 0.05 0.45 -0.75 4.62 4.44 2dcvA1 PHE 21 HB2 0.08 0.01 0.15 -0.04 3.15 3.34 2dcvA1 PHE 21 HB3 0.09 0.00 0.09 -0.04 3.06 3.20 2dcvA1 PHE 21 HD2 0.04 0.01 -0.05 -0.04 7.28 7.24 2dcvA1 PHE 21 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2dcvA1 PHE 21 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 2dcvA1 GLY 22 H -0.34 0.17 0.23 -0.55 8.43 7.94 2dcvA1 GLY 22 HA2 -0.22 0.02 0.33 -0.51 4.01 3.63 2dcvA1 GLY 22 HA3 -0.13 0.11 0.59 -0.51 4.01 4.07 2dcvA1 TYR 23 H 0.07 0.43 -0.01 -0.55 8.29 8.23 2dcvA1 TYR 23 HA 0.09 -0.02 0.83 -0.75 4.56 4.71 2dcvA1 TYR 23 HB2 0.02 0.10 -0.27 -0.04 3.06 2.87 2dcvA1 TYR 23 HB3 -0.02 -0.02 -0.21 -0.04 2.98 2.69 2dcvA1 TYR 23 HD2 -0.03 0.04 -0.57 -0.04 7.15 6.55 2dcvA1 TYR 23 HE2 -0.11 -0.02 -0.04 -0.04 6.85 6.64 2dcvA1 TYR 24 H 0.29 0.70 0.28 -0.55 8.29 9.00 2dcvA1 TYR 24 HA 0.01 0.10 0.80 -0.75 4.56 4.73 2dcvA1 TYR 24 HB2 -0.01 0.01 0.11 -0.04 3.06 3.13 2dcvA1 TYR 24 HB3 -0.02 0.01 -0.18 -0.04 2.98 2.75 2dcvA1 TYR 24 HD2 -0.02 -0.01 -0.09 -0.04 7.15 6.99 2dcvA1 TYR 24 HE2 -0.04 0.09 -0.46 -0.04 6.85 6.40 2dcvA1 CYS 25 H 0.04 0.17 0.16 -0.55 8.50 8.32 2dcvA1 CYS 25 HA -0.22 0.23 1.00 -0.75 4.58 4.83 2dcvA1 CYS 25 HB2 -0.07 -0.06 -0.12 -0.04 2.97 2.68 2dcvA1 CYS 25 HB3 -0.07 0.02 -0.05 -0.04 2.97 2.82 2dcvA1 ARG 26 H -0.22 0.76 0.36 -0.55 8.46 8.81 2dcvA1 ARG 26 HA -0.07 0.13 0.94 -0.75 4.34 4.58 2dcvA1 ARG 26 HB2 -0.21 0.00 0.07 -0.04 1.90 1.72 2dcvA1 ARG 26 HB3 -0.08 0.11 -0.00 -0.04 1.80 1.79 2dcvA1 ARG 26 HG2 -0.06 0.07 -0.26 -0.04 1.67 1.38 2dcvA1 ARG 26 HG3 -0.41 -0.02 -0.16 -0.04 1.67 1.04 2dcvA1 ARG 26 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 2dcvA1 ARG 26 HD3 0.27 -0.01 -0.06 -0.04 3.22 3.38 2dcvA1 ARG 27 H -0.06 0.11 0.08 -0.55 8.46 8.04 2dcvA1 ARG 27 HA -0.12 0.08 0.30 -0.75 4.34 3.84 2dcvA1 ARG 27 HB2 -0.05 0.01 0.00 -0.04 1.90 1.83 2dcvA1 ARG 27 HB3 -0.10 -0.06 -0.02 -0.04 1.80 1.58 2dcvA1 ARG 27 HG2 -0.11 0.03 -0.14 -0.04 1.67 1.41 2dcvA1 ARG 27 HG3 -0.09 0.00 -0.09 -0.04 1.67 1.45 2dcvA1 ARG 27 HD2 -0.06 0.03 -0.01 -0.04 3.22 3.15 2dcvA1 ARG 27 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 2dcvA1 ASP 28 H -0.25 0.19 0.19 -0.55 8.40 7.98 2dcvA1 ASP 28 HA -0.17 0.11 0.54 -0.75 4.63 4.36 2dcvA1 ASP 28 HB2 -0.82 -0.09 0.26 -0.04 2.71 2.02 2dcvA1 ASP 28 HB3 -0.74 0.01 0.01 -0.04 2.70 1.94 2dcvA1 PHE 29 H -0.51 0.08 0.09 -0.55 8.34 7.45 2dcvA1 PHE 29 HA 0.00 0.20 0.50 -0.75 4.62 4.57 2dcvA1 PHE 29 HB2 0.00 0.08 -0.04 -0.04 3.15 3.15 2dcvA1 PHE 29 HB3 0.00 0.12 -0.06 -0.04 3.06 3.08 2dcvA1 PHE 29 HD2 0.01 0.03 -0.42 -0.04 7.28 6.85 2dcvA1 PHE 29 HE2 0.01 0.06 -0.13 -0.04 7.38 7.28 2dcvA1 PHE 29 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 2dcvA1 PRO 30 HA 0.09 0.00 0.37 -0.51 4.44 4.39 2dcvA1 PRO 30 HB2 0.06 0.04 0.21 -0.04 2.28 2.56 2dcvA1 PRO 30 HB3 0.06 0.04 0.11 -0.04 2.02 2.18 2dcvA1 PRO 30 HG2 0.05 0.05 0.09 -0.04 2.03 2.19 2dcvA1 PRO 30 HG3 0.06 0.04 0.08 -0.04 2.03 2.18 2dcvA1 PRO 30 HD2 0.15 0.13 0.14 -0.04 3.68 4.06 2dcvA1 PRO 30 HD3 0.13 0.16 0.16 -0.04 3.65 4.05 2dcvA1 GLY 31 H 0.11 0.06 0.43 -0.55 8.43 8.48 2dcvA1 GLY 31 HA2 0.10 0.00 0.34 -0.51 4.01 3.94 2dcvA1 GLY 31 HA3 0.13 0.20 0.96 -0.51 4.01 4.79 2dcvA1 SER 32 H 0.07 0.06 0.32 -0.55 8.46 8.37 2dcvA1 SER 32 HA 0.11 0.21 0.95 -0.75 4.49 5.01 2dcvA1 SER 32 HB2 -0.73 0.04 0.13 -0.04 3.95 3.36 2dcvA1 SER 32 HB3 -0.24 -0.10 0.17 -0.04 3.93 3.72 2dcvA1 ILE 33 H 0.05 0.09 0.26 -0.55 8.25 8.09 2dcvA1 ILE 33 HA -0.02 0.23 0.96 -0.75 4.18 4.60 2dcvA1 ILE 33 HB 0.18 0.08 0.02 -0.04 1.89 2.12 2dcvA1 ILE 33 HG12 0.42 -0.06 -0.11 -0.04 1.49 1.69 2dcvA1 ILE 33 HG13 0.15 -0.01 0.13 -0.04 1.21 1.44 2dcvA1 ILE 33 HG23 0.21 -0.01 0.08 -0.04 0.93 1.18 2dcvA1 ILE 33 HD13 0.38 0.02 -0.00 -0.04 0.88 1.23 2dcvA1 PHE 34 H 0.15 0.01 0.24 -0.55 8.34 8.19 2dcvA1 PHE 34 HA -0.10 0.09 1.01 -0.75 4.62 4.86 2dcvA1 PHE 34 HB2 -0.07 -0.03 0.10 -0.04 3.15 3.11 2dcvA1 PHE 34 HB3 -0.07 0.13 0.00 -0.04 3.06 3.07 2dcvA1 PHE 34 HD2 -0.03 -0.10 -0.29 -0.04 7.28 6.82 2dcvA1 PHE 34 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 2dcvA1 PHE 34 HZ 0.03 0.04 -0.05 -0.04 7.32 7.30 2dcvA1 GLY 35 H -0.08 0.38 0.13 -0.55 8.43 8.32 2dcvA1 GLY 35 HA2 -0.09 0.05 0.68 -0.51 4.01 4.14 2dcvA1 GLY 35 HA3 -0.11 0.25 0.42 -0.51 4.01 4.06 2dcvA1 THR 36 H -0.11 0.57 0.32 -0.55 8.28 8.51 2dcvA1 THR 36 HA -0.07 0.19 1.03 -0.75 4.39 4.78 2dcvA1 THR 36 HB -0.09 -0.00 -0.01 -0.04 4.32 4.18 2dcvA1 THR 36 HG23 -0.06 0.09 0.05 -0.04 1.22 1.26 2dcvA1 CYS 37 H -0.09 0.43 0.28 -0.55 8.50 8.58 2dcvA1 CYS 37 HA -0.17 0.23 0.94 -0.75 4.58 4.82 2dcvA1 CYS 37 HB2 -0.08 -0.01 -0.14 -0.04 2.97 2.70 2dcvA1 CYS 37 HB3 -0.12 -0.05 0.06 -0.04 2.97 2.83 2dcvA1 SER 38 H -0.34 0.79 0.40 -0.55 8.46 8.77 2dcvA1 SER 38 HA -0.01 0.09 0.95 -0.75 4.49 4.77 2dcvA1 SER 38 HB2 -0.39 0.03 -0.04 -0.04 3.95 3.51 2dcvA1 SER 38 HB3 -0.05 0.02 0.06 -0.04 3.93 3.92 2dcvA1 ARG 39 H 0.11 0.12 0.17 -0.55 8.46 8.31 2dcvA1 ARG 39 HA -0.35 0.13 0.61 -0.75 4.34 3.98 2dcvA1 ARG 39 HB2 -0.26 0.06 0.03 -0.04 1.90 1.69 2dcvA1 ARG 39 HB3 -0.28 0.02 0.14 -0.04 1.80 1.63 2dcvA1 ARG 39 HG2 0.04 -0.03 0.17 -0.04 1.67 1.81 2dcvA1 ARG 39 HG3 -0.00 -0.03 0.18 -0.04 1.67 1.78 2dcvA1 ARG 39 HD2 -0.06 0.02 0.02 -0.04 3.22 3.15 2dcvA1 ARG 39 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 2dcvA1 ARG 40 H -0.08 0.37 0.09 -0.55 8.46 8.28 2dcvA1 ARG 40 HA -0.15 0.13 0.45 -0.75 4.34 4.02 2dcvA1 ARG 40 HB2 -0.29 -0.00 0.06 -0.04 1.90 1.62 2dcvA1 ARG 40 HB3 -0.23 -0.00 -0.08 -0.04 1.80 1.44 2dcvA1 ARG 40 HG2 -0.10 -0.04 -0.54 -0.04 1.67 0.95 2dcvA1 ARG 40 HG3 -0.14 0.04 -0.02 -0.04 1.67 1.50 2dcvA1 ARG 40 HD2 -0.14 0.04 -0.08 -0.04 3.22 3.01 2dcvA1 ARG 40 HD3 -0.18 -0.06 -0.01 -0.04 3.22 2.93 2dcvA1 ASN 41 H -0.04 0.53 -0.39 -0.55 8.53 8.08 2dcvA1 ASN 41 HA -0.04 0.10 0.65 -0.75 4.76 4.71 2dcvA1 ASN 41 HB2 -0.06 -0.04 0.01 -0.04 2.88 2.75 2dcvA1 ASN 41 HB3 -0.05 -0.00 0.13 -0.04 2.79 2.83 2dcvA1 ASN 41 HD21 -0.06 -0.03 -0.02 -0.04 7.03 6.88 2dcvA1 ASN 41 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.65 2dcvA1 PHE 42 H 0.09 0.22 0.05 -0.55 8.34 8.16 2dcvA1 PHE 42 HA -0.06 0.18 0.41 -0.75 4.62 4.39 2dcvA1 PHE 42 HB2 -0.10 0.05 0.03 -0.04 3.15 3.10 2dcvA1 PHE 42 HB3 -0.06 0.00 0.06 -0.04 3.06 3.01 2dcvA1 PHE 42 HD2 -0.10 0.00 -0.04 -0.04 7.28 7.11 2dcvA1 PHE 42 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.23 2dcvA1 PHE 42 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20