============================================================================= 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 22.077 -9.938 6.507 -99.200 -91.000 PHE 6 1.000 2.680 -9.877 5.609 -99.200 -91.000 TYR 14 0.840 4.800 10.521 -5.951 -99.200 -91.000 PHE 21 1.000 4.269 -13.077 -6.672 -99.200 -91.000 TYR 23 0.840 -0.605 -9.432 1.014 -99.200 -91.000 TYR 24 0.840 -3.686 -3.509 -4.353 -99.200 -91.000 PHE 29 1.000 -7.457 11.868 1.648 -99.200 -91.000 PHE 34 1.000 4.334 9.272 2.794 -99.200 -91.000 PHE 42 1.000 -8.391 -10.121 -11.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA18 TYR 1 HA -0.01 -0.04 0.20 -0.75 4.56 3.96 2dcvA18 TYR 1 HB2 -0.00 -0.03 0.12 -0.04 3.06 3.10 2dcvA18 TYR 1 HB3 -0.00 0.01 -0.01 -0.04 2.98 2.93 2dcvA18 TYR 1 HD2 -0.00 0.00 0.01 -0.04 7.15 7.12 2dcvA18 TYR 1 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81 2dcvA18 VAL 2 H 0.15 0.15 0.11 -0.55 8.24 8.11 2dcvA18 VAL 2 HA 0.04 0.13 0.96 -0.75 4.13 4.52 2dcvA18 VAL 2 HB 0.04 0.08 0.05 -0.04 2.12 2.24 2dcvA18 VAL 2 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.86 2dcvA18 VAL 2 HG23 0.05 -0.01 0.05 -0.04 0.95 0.99 2dcvA18 SER 3 H 0.02 0.09 0.12 -0.55 8.46 8.14 2dcvA18 SER 3 HA 0.02 0.18 0.71 -0.75 4.49 4.65 2dcvA18 SER 3 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 2dcvA18 SER 3 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 2dcvA18 CYS 4 H 0.03 0.08 0.11 -0.55 8.50 8.17 2dcvA18 CYS 4 HA 0.04 0.22 0.75 -0.75 4.58 4.84 2dcvA18 CYS 4 HB2 0.06 0.06 -0.03 -0.04 2.97 3.02 2dcvA18 CYS 4 HB3 0.05 0.05 -0.01 -0.04 2.97 3.01 2dcvA18 LEU 5 H 0.04 0.25 0.05 -0.55 8.37 8.16 2dcvA18 LEU 5 HA 0.04 0.05 0.38 -0.75 4.35 4.07 2dcvA18 LEU 5 HB2 0.02 0.16 0.04 -0.04 1.64 1.82 2dcvA18 LEU 5 HB3 0.01 -0.10 -0.03 -0.04 1.64 1.47 2dcvA18 LEU 5 HG 0.00 0.02 -0.02 -0.04 1.64 1.59 2dcvA18 LEU 5 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.77 2dcvA18 LEU 5 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2dcvA18 PHE 6 H 0.12 0.15 0.19 -0.55 8.34 8.25 2dcvA18 PHE 6 HA -0.19 0.11 0.78 -0.75 4.62 4.56 2dcvA18 PHE 6 HB2 -0.09 0.06 0.04 -0.04 3.15 3.12 2dcvA18 PHE 6 HB3 -0.08 0.07 -0.01 -0.04 3.06 3.01 2dcvA18 PHE 6 HD2 -0.15 0.10 -0.03 -0.04 7.28 7.16 2dcvA18 PHE 6 HE2 -0.15 0.01 -0.01 -0.04 7.38 7.19 2dcvA18 PHE 6 HZ -0.09 0.00 -0.01 -0.04 7.32 7.18 2dcvA18 ARG 7 H -1.63 0.09 0.05 -0.55 8.46 6.42 2dcvA18 ARG 7 HA -0.16 0.05 0.23 -0.75 4.34 3.71 2dcvA18 ARG 7 HB2 -0.11 0.04 -0.03 -0.04 1.90 1.76 2dcvA18 ARG 7 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.64 2dcvA18 ARG 7 HG2 -1.63 -0.00 0.02 -0.04 1.67 0.02 2dcvA18 ARG 7 HG3 -0.95 -0.00 0.02 -0.04 1.67 0.70 2dcvA18 ARG 7 HD2 -0.03 0.03 -0.08 -0.04 3.22 3.09 2dcvA18 ARG 7 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 2dcvA18 GLY 8 H -0.06 0.29 0.22 -0.55 8.43 8.33 2dcvA18 GLY 8 HA2 -0.01 0.02 0.35 -0.51 4.01 3.87 2dcvA18 GLY 8 HA3 0.02 0.11 0.61 -0.51 4.01 4.24 2dcvA18 ALA 9 H -0.02 0.03 0.10 -0.55 8.40 7.96 2dcvA18 ALA 9 HA 0.02 0.22 0.90 -0.75 4.34 4.73 2dcvA18 ALA 9 HB3 0.02 0.01 -0.02 -0.04 1.41 1.37 2dcvA18 ARG 10 H 0.01 0.17 0.17 -0.55 8.46 8.26 2dcvA18 ARG 10 HA -0.00 0.28 0.99 -0.75 4.34 4.86 2dcvA18 ARG 10 HB2 0.04 0.00 0.09 -0.04 1.90 1.99 2dcvA18 ARG 10 HB3 0.05 -0.03 0.12 -0.04 1.80 1.90 2dcvA18 ARG 10 HG2 0.18 -0.08 -0.09 -0.04 1.67 1.64 2dcvA18 ARG 10 HG3 0.08 0.26 0.13 -0.04 1.67 2.09 2dcvA18 ARG 10 HD2 0.08 -0.02 -0.00 -0.04 3.22 3.24 2dcvA18 ARG 10 HD3 0.14 -0.04 -0.02 -0.04 3.22 3.25 2dcvA18 CYS 11 H -0.06 0.50 0.03 -0.55 8.50 8.42 2dcvA18 CYS 11 HA -0.15 0.13 0.75 -0.75 4.58 4.55 2dcvA18 CYS 11 HB2 -0.11 0.11 -0.08 -0.04 2.97 2.86 2dcvA18 CYS 11 HB3 -0.07 0.03 -0.30 -0.04 2.97 2.59 2dcvA18 ARG 12 H -0.36 0.15 0.10 -0.55 8.46 7.80 2dcvA18 ARG 12 HA -0.43 0.11 1.03 -0.75 4.34 4.30 2dcvA18 ARG 12 HB2 -0.79 0.16 0.13 -0.04 1.90 1.36 2dcvA18 ARG 12 HB3 -2.33 -0.04 -0.00 -0.04 1.80 -0.61 2dcvA18 ARG 12 HG2 -0.35 -0.07 -0.15 -0.04 1.67 1.06 2dcvA18 ARG 12 HG3 -0.33 -0.01 -0.23 -0.04 1.67 1.06 2dcvA18 ARG 12 HD2 -0.21 0.02 -0.07 -0.04 3.22 2.91 2dcvA18 ARG 12 HD3 -0.54 0.04 -0.08 -0.04 3.22 2.60 2dcvA18 VAL 13 H -0.37 0.77 0.31 -0.55 8.24 8.39 2dcvA18 VAL 13 HA -0.23 0.08 0.39 -0.75 4.13 3.62 2dcvA18 VAL 13 HB -0.52 0.03 0.01 -0.04 2.12 1.59 2dcvA18 VAL 13 HG13 -0.24 0.01 0.03 -0.04 0.97 0.73 2dcvA18 VAL 13 HG23 -1.47 0.01 0.17 -0.04 0.95 -0.39 2dcvA18 TYR 14 H -0.53 0.06 -0.03 -0.55 8.29 7.23 2dcvA18 TYR 14 HA -0.03 0.23 0.64 -0.75 4.56 4.64 2dcvA18 TYR 14 HB2 -0.01 -0.04 0.07 -0.04 3.06 3.04 2dcvA18 TYR 14 HB3 -0.01 0.04 0.15 -0.04 2.98 3.12 2dcvA18 TYR 14 HD2 0.01 0.05 -0.05 -0.04 7.15 7.12 2dcvA18 TYR 14 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2dcvA18 SER 15 H -0.12 0.23 -0.96 -0.55 8.46 7.06 2dcvA18 SER 15 HA -0.07 -0.03 0.33 -0.75 4.49 3.97 2dcvA18 SER 15 HB2 -0.17 0.22 0.05 -0.04 3.95 4.01 2dcvA18 SER 15 HB3 -0.07 0.18 -0.14 -0.04 3.93 3.85 2dcvA18 GLY 16 H -0.02 -0.01 0.08 -0.55 8.43 7.94 2dcvA18 GLY 16 HA2 0.01 0.11 0.38 -0.51 4.01 3.99 2dcvA18 GLY 16 HA3 0.00 -0.10 0.43 -0.51 4.01 3.84 2dcvA18 ARG 17 H 0.01 0.02 0.12 -0.55 8.46 8.06 2dcvA18 ARG 17 HA 0.02 0.03 0.41 -0.75 4.34 4.04 2dcvA18 ARG 17 HB2 0.02 -0.04 0.15 -0.04 1.90 1.98 2dcvA18 ARG 17 HB3 0.02 0.03 0.04 -0.04 1.80 1.85 2dcvA18 ARG 17 HG2 0.03 -0.00 0.01 -0.04 1.67 1.67 2dcvA18 ARG 17 HG3 0.03 -0.02 0.10 -0.04 1.67 1.74 2dcvA18 ARG 17 HD2 0.02 -0.00 0.06 -0.04 3.22 3.26 2dcvA18 ARG 17 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 2dcvA18 SER 18 H 0.03 0.03 0.16 -0.55 8.46 8.12 2dcvA18 SER 18 HA 0.01 0.10 0.41 -0.75 4.49 4.26 2dcvA18 SER 18 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 2dcvA18 SER 18 HB3 0.04 -0.08 0.19 -0.04 3.93 4.04 2dcvA18 CYS 19 H 0.03 0.01 0.14 -0.55 8.50 8.13 2dcvA18 CYS 19 HA 0.03 -0.01 0.44 -0.75 4.58 4.28 2dcvA18 CYS 19 HB2 0.05 0.02 -0.01 -0.04 2.97 2.99 2dcvA18 CYS 19 HB3 0.06 0.05 -0.07 -0.04 2.97 2.96 2dcvA18 CYS 20 H 0.04 0.64 0.19 -0.55 8.50 8.82 2dcvA18 CYS 20 HA 0.11 -0.00 0.35 -0.75 4.58 4.28 2dcvA18 CYS 20 HB2 -0.00 -0.02 0.02 -0.04 2.97 2.93 2dcvA18 CYS 20 HB3 0.13 -0.01 0.02 -0.04 2.97 3.08 2dcvA18 PHE 21 H 0.26 0.08 0.14 -0.55 8.34 8.27 2dcvA18 PHE 21 HA 0.09 0.05 0.45 -0.75 4.62 4.46 2dcvA18 PHE 21 HB2 0.06 0.02 0.15 -0.04 3.15 3.34 2dcvA18 PHE 21 HB3 0.08 -0.01 0.17 -0.04 3.06 3.26 2dcvA18 PHE 21 HD2 0.06 0.00 -0.06 -0.04 7.28 7.24 2dcvA18 PHE 21 HE2 0.04 0.00 -0.02 -0.04 7.38 7.36 2dcvA18 PHE 21 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 2dcvA18 GLY 22 H -0.32 0.18 0.21 -0.55 8.43 7.95 2dcvA18 GLY 22 HA2 -0.22 0.02 0.39 -0.51 4.01 3.68 2dcvA18 GLY 22 HA3 0.09 0.19 0.83 -0.51 4.01 4.61 2dcvA18 TYR 23 H 0.21 0.63 -0.16 -0.55 8.29 8.42 2dcvA18 TYR 23 HA 0.01 -0.13 1.16 -0.75 4.56 4.84 2dcvA18 TYR 23 HB2 -0.07 0.02 -0.03 -0.04 3.06 2.93 2dcvA18 TYR 23 HB3 -0.14 0.16 -0.07 -0.04 2.98 2.89 2dcvA18 TYR 23 HD2 -0.14 -0.01 -0.52 -0.04 7.15 6.44 2dcvA18 TYR 23 HE2 -0.14 0.02 -0.08 -0.04 6.85 6.61 2dcvA18 TYR 24 H 0.01 0.28 0.11 -0.55 8.29 8.15 2dcvA18 TYR 24 HA -0.01 0.16 0.95 -0.75 4.56 4.90 2dcvA18 TYR 24 HB2 -0.05 0.04 0.08 -0.04 3.06 3.09 2dcvA18 TYR 24 HB3 -0.06 -0.02 -0.10 -0.04 2.98 2.76 2dcvA18 TYR 24 HD2 -0.08 0.07 -0.19 -0.04 7.15 6.90 2dcvA18 TYR 24 HE2 -0.09 0.09 -0.14 -0.04 6.85 6.67 2dcvA18 CYS 25 H 0.07 0.14 0.15 -0.55 8.50 8.30 2dcvA18 CYS 25 HA -0.15 0.05 0.70 -0.75 4.58 4.42 2dcvA18 CYS 25 HB2 -0.05 -0.03 -0.05 -0.04 2.97 2.79 2dcvA18 CYS 25 HB3 -0.04 0.04 -0.01 -0.04 2.97 2.92 2dcvA18 ARG 26 H -0.14 0.41 0.13 -0.55 8.46 8.31 2dcvA18 ARG 26 HA -0.02 0.14 0.83 -0.75 4.34 4.54 2dcvA18 ARG 26 HB2 -0.16 0.09 0.05 -0.04 1.90 1.85 2dcvA18 ARG 26 HB3 -0.05 0.11 -0.01 -0.04 1.80 1.81 2dcvA18 ARG 26 HG2 0.15 0.08 -0.08 -0.04 1.67 1.77 2dcvA18 ARG 26 HG3 -0.49 -0.04 -0.29 -0.04 1.67 0.81 2dcvA18 ARG 26 HD2 0.05 0.04 -0.01 -0.04 3.22 3.25 2dcvA18 ARG 26 HD3 0.24 -0.03 -0.06 -0.04 3.22 3.34 2dcvA18 ARG 27 H -0.04 0.14 0.06 -0.55 8.46 8.07 2dcvA18 ARG 27 HA -0.10 0.11 0.52 -0.75 4.34 4.11 2dcvA18 ARG 27 HB2 -0.14 -0.03 -0.09 -0.04 1.90 1.60 2dcvA18 ARG 27 HB3 -0.11 0.04 -0.11 -0.04 1.80 1.57 2dcvA18 ARG 27 HG2 -0.04 -0.01 0.00 -0.04 1.67 1.58 2dcvA18 ARG 27 HG3 -0.04 0.03 -0.25 -0.04 1.67 1.37 2dcvA18 ARG 27 HD2 -0.03 -0.03 -0.16 -0.04 3.22 2.96 2dcvA18 ARG 27 HD3 -0.09 0.01 -0.05 -0.04 3.22 3.06 2dcvA18 ASP 28 H -0.16 0.21 0.10 -0.55 8.40 8.01 2dcvA18 ASP 28 HA 0.00 0.08 0.42 -0.75 4.63 4.37 2dcvA18 ASP 28 HB2 -0.49 -0.08 0.26 -0.04 2.71 2.35 2dcvA18 ASP 28 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 2dcvA18 PHE 29 H -0.65 0.09 0.07 -0.55 8.34 7.30 2dcvA18 PHE 29 HA -0.00 0.24 0.66 -0.75 4.62 4.77 2dcvA18 PHE 29 HB2 0.00 0.08 -0.00 -0.04 3.15 3.19 2dcvA18 PHE 29 HB3 0.00 0.08 -0.08 -0.04 3.06 3.02 2dcvA18 PHE 29 HD2 0.00 0.10 -0.33 -0.04 7.28 7.01 2dcvA18 PHE 29 HE2 0.01 0.03 -0.09 -0.04 7.38 7.29 2dcvA18 PHE 29 HZ 0.00 0.01 -0.03 -0.04 7.32 7.25 2dcvA18 PRO 30 HA 0.03 -0.00 0.37 -0.51 4.44 4.34 2dcvA18 PRO 30 HB2 0.09 0.04 0.20 -0.04 2.28 2.57 2dcvA18 PRO 30 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 2dcvA18 PRO 30 HG2 0.07 0.05 0.10 -0.04 2.03 2.21 2dcvA18 PRO 30 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 2dcvA18 PRO 30 HD2 0.19 0.12 0.17 -0.04 3.68 4.11 2dcvA18 PRO 30 HD3 0.12 0.18 0.17 -0.04 3.65 4.08 2dcvA18 GLY 31 H -0.02 0.08 0.35 -0.55 8.43 8.30 2dcvA18 GLY 31 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 2dcvA18 GLY 31 HA3 0.07 0.21 0.93 -0.51 4.01 4.71 2dcvA18 SER 32 H -0.18 0.24 0.30 -0.55 8.46 8.28 2dcvA18 SER 32 HA -0.22 0.17 0.89 -0.75 4.49 4.57 2dcvA18 SER 32 HB2 -1.11 0.05 0.12 -0.04 3.95 2.97 2dcvA18 SER 32 HB3 -0.44 -0.03 0.20 -0.04 3.93 3.63 2dcvA18 ILE 33 H -0.04 0.12 0.25 -0.55 8.25 8.03 2dcvA18 ILE 33 HA -0.12 0.20 0.89 -0.75 4.18 4.39 2dcvA18 ILE 33 HB 0.08 0.08 0.04 -0.04 1.89 2.06 2dcvA18 ILE 33 HG12 0.35 -0.05 -0.11 -0.04 1.49 1.64 2dcvA18 ILE 33 HG13 -0.14 -0.06 0.14 -0.04 1.21 1.11 2dcvA18 ILE 33 HG23 0.16 0.00 0.09 -0.04 0.93 1.13 2dcvA18 ILE 33 HD13 0.34 0.03 -0.00 -0.04 0.88 1.21 2dcvA18 PHE 34 H 0.14 0.04 0.20 -0.55 8.34 8.17 2dcvA18 PHE 34 HA -0.10 0.12 1.00 -0.75 4.62 4.88 2dcvA18 PHE 34 HB2 -0.06 -0.03 0.11 -0.04 3.15 3.13 2dcvA18 PHE 34 HB3 -0.05 0.12 -0.02 -0.04 3.06 3.06 2dcvA18 PHE 34 HD2 -0.04 -0.11 -0.30 -0.04 7.28 6.79 2dcvA18 PHE 34 HE2 0.00 0.03 -0.07 -0.04 7.38 7.30 2dcvA18 PHE 34 HZ 0.01 0.04 -0.05 -0.04 7.32 7.27 2dcvA18 GLY 35 H -0.08 0.56 0.19 -0.55 8.43 8.56 2dcvA18 GLY 35 HA2 -0.02 0.05 0.72 -0.51 4.01 4.25 2dcvA18 GLY 35 HA3 -0.07 0.24 0.55 -0.51 4.01 4.23 2dcvA18 THR 36 H -0.07 0.51 0.28 -0.55 8.28 8.46 2dcvA18 THR 36 HA -0.04 0.12 1.03 -0.75 4.39 4.74 2dcvA18 THR 36 HB -0.04 -0.03 0.02 -0.04 4.32 4.23 2dcvA18 THR 36 HG23 -0.03 -0.03 0.09 -0.04 1.22 1.21 2dcvA18 CYS 37 H -0.06 0.37 0.16 -0.55 8.50 8.43 2dcvA18 CYS 37 HA -0.14 0.02 0.55 -0.75 4.58 4.27 2dcvA18 CYS 37 HB2 -0.06 -0.02 -0.13 -0.04 2.97 2.73 2dcvA18 CYS 37 HB3 -0.07 -0.06 -0.08 -0.04 2.97 2.72 2dcvA18 SER 38 H -0.31 0.87 0.39 -0.55 8.46 8.86 2dcvA18 SER 38 HA -0.13 0.12 0.90 -0.75 4.49 4.62 2dcvA18 SER 38 HB2 -0.72 0.05 -0.01 -0.04 3.95 3.23 2dcvA18 SER 38 HB3 -0.28 -0.04 0.13 -0.04 3.93 3.70 2dcvA18 ARG 39 H -0.22 0.15 0.18 -0.55 8.46 8.02 2dcvA18 ARG 39 HA -1.16 0.12 0.80 -0.75 4.34 3.34 2dcvA18 ARG 39 HB2 -0.79 0.10 -0.00 -0.04 1.90 1.16 2dcvA18 ARG 39 HB3 -0.62 -0.01 0.06 -0.04 1.80 1.19 2dcvA18 ARG 39 HG2 -0.16 -0.06 0.20 -0.04 1.67 1.60 2dcvA18 ARG 39 HG3 -0.17 0.02 -0.07 -0.04 1.67 1.40 2dcvA18 ARG 39 HD2 -0.08 -0.02 0.05 -0.04 3.22 3.13 2dcvA18 ARG 39 HD3 -0.06 0.02 0.03 -0.04 3.22 3.17 2dcvA18 ARG 40 H -0.34 0.76 0.54 -0.55 8.46 8.86 2dcvA18 ARG 40 HA 0.21 0.04 0.61 -0.75 4.34 4.45 2dcvA18 ARG 40 HB2 0.07 -0.07 -0.17 -0.04 1.90 1.69 2dcvA18 ARG 40 HB3 -0.07 0.03 0.24 -0.04 1.80 1.95 2dcvA18 ARG 40 HG2 -0.11 -0.06 -0.03 -0.04 1.67 1.43 2dcvA18 ARG 40 HG3 -0.34 0.00 -0.02 -0.04 1.67 1.27 2dcvA18 ARG 40 HD2 -0.12 0.00 -0.11 -0.04 3.22 2.95 2dcvA18 ARG 40 HD3 -0.10 -0.03 -0.12 -0.04 3.22 2.94 2dcvA18 ASN 41 H 0.04 0.40 0.10 -0.55 8.53 8.52 2dcvA18 ASN 41 HA -0.00 0.21 0.72 -0.75 4.76 4.94 2dcvA18 ASN 41 HB2 0.01 0.01 0.19 -0.04 2.88 3.06 2dcvA18 ASN 41 HB3 -0.04 0.00 -0.01 -0.04 2.79 2.70 2dcvA18 ASN 41 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 2dcvA18 ASN 41 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2dcvA18 PHE 42 H 0.04 0.12 -0.64 -0.55 8.34 7.32 2dcvA18 PHE 42 HA -0.11 0.04 0.11 -0.75 4.62 3.91 2dcvA18 PHE 42 HB2 -0.06 -0.01 -0.29 -0.04 3.15 2.76 2dcvA18 PHE 42 HB3 -0.04 0.16 0.11 -0.04 3.06 3.24 2dcvA18 PHE 42 HD2 -0.05 0.01 0.01 -0.04 7.28 7.20 2dcvA18 PHE 42 HE2 -0.04 -0.01 -0.00 -0.04 7.38 7.29 2dcvA18 PHE 42 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.24