============================================================================= 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 18.604 -16.045 2.491 -99.200 -91.000 PHE 6 1.000 2.068 -9.938 4.804 -99.200 -91.000 TYR 14 0.840 4.954 10.598 -5.790 -99.200 -91.000 PHE 21 1.000 5.524 -13.411 -1.033 -99.200 -91.000 TYR 23 0.840 -0.622 -9.467 0.881 -99.200 -91.000 TYR 24 0.840 -3.211 -3.785 -4.779 -99.200 -91.000 PHE 29 1.000 -7.087 11.579 1.920 -99.200 -91.000 PHE 34 1.000 4.393 9.340 2.525 -99.200 -91.000 PHE 42 1.000 -7.266 -3.896 -9.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA12 TYR 1 HA -0.00 -0.03 0.20 -0.75 4.56 3.97 2dcvA12 TYR 1 HB2 0.00 -0.05 0.08 -0.04 3.06 3.05 2dcvA12 TYR 1 HB3 0.00 -0.00 -0.04 -0.04 2.98 2.89 2dcvA12 TYR 1 HD2 -0.00 -0.00 0.03 -0.04 7.15 7.13 2dcvA12 TYR 1 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81 2dcvA12 VAL 2 H 0.15 0.24 0.11 -0.55 8.24 8.18 2dcvA12 VAL 2 HA 0.04 0.12 0.84 -0.75 4.13 4.38 2dcvA12 VAL 2 HB 0.05 -0.03 -0.00 -0.04 2.12 2.10 2dcvA12 VAL 2 HG13 0.03 0.05 0.01 -0.04 0.97 1.01 2dcvA12 VAL 2 HG23 0.07 0.06 -0.26 -0.04 0.95 0.78 2dcvA12 SER 3 H 0.01 0.13 0.14 -0.55 8.46 8.19 2dcvA12 SER 3 HA -0.02 0.13 0.75 -0.75 4.49 4.60 2dcvA12 SER 3 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 2dcvA12 SER 3 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 2dcvA12 CYS 4 H -0.06 0.13 0.15 -0.55 8.50 8.17 2dcvA12 CYS 4 HA -0.01 0.24 0.84 -0.75 4.58 4.90 2dcvA12 CYS 4 HB2 -0.03 0.01 -0.02 -0.04 2.97 2.90 2dcvA12 CYS 4 HB3 -0.00 0.07 -0.12 -0.04 2.97 2.87 2dcvA12 LEU 5 H -0.01 0.25 0.04 -0.55 8.37 8.10 2dcvA12 LEU 5 HA 0.00 0.08 0.53 -0.75 4.35 4.21 2dcvA12 LEU 5 HB2 -0.01 0.10 0.08 -0.04 1.64 1.78 2dcvA12 LEU 5 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 2dcvA12 LEU 5 HG -0.00 -0.02 -0.05 -0.04 1.64 1.53 2dcvA12 LEU 5 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.79 2dcvA12 LEU 5 HD23 -0.01 0.06 -0.07 -0.04 0.89 0.83 2dcvA12 PHE 6 H 0.07 0.20 0.18 -0.55 8.34 8.24 2dcvA12 PHE 6 HA -0.32 0.12 0.71 -0.75 4.62 4.38 2dcvA12 PHE 6 HB2 -0.21 0.03 0.01 -0.04 3.15 2.93 2dcvA12 PHE 6 HB3 -0.16 0.10 -0.03 -0.04 3.06 2.93 2dcvA12 PHE 6 HD2 -0.41 0.05 -0.01 -0.04 7.28 6.87 2dcvA12 PHE 6 HE2 -0.57 0.03 -0.02 -0.04 7.38 6.79 2dcvA12 PHE 6 HZ -0.24 0.01 -0.01 -0.04 7.32 7.04 2dcvA12 ARG 7 H -1.65 0.09 0.03 -0.55 8.46 6.38 2dcvA12 ARG 7 HA -0.19 0.12 0.21 -0.75 4.34 3.73 2dcvA12 ARG 7 HB2 -0.19 0.04 0.00 -0.04 1.90 1.71 2dcvA12 ARG 7 HB3 -0.09 -0.03 -0.05 -0.04 1.80 1.60 2dcvA12 ARG 7 HG2 -1.63 0.00 0.03 -0.04 1.67 0.04 2dcvA12 ARG 7 HG3 -1.02 -0.02 0.06 -0.04 1.67 0.65 2dcvA12 ARG 7 HD2 -0.14 0.01 -0.04 -0.04 3.22 3.01 2dcvA12 ARG 7 HD3 -0.14 -0.00 -0.01 -0.04 3.22 3.02 2dcvA12 GLY 8 H -0.09 0.40 0.30 -0.55 8.43 8.50 2dcvA12 GLY 8 HA2 -0.04 0.00 0.37 -0.51 4.01 3.84 2dcvA12 GLY 8 HA3 -0.05 0.11 0.66 -0.51 4.01 4.22 2dcvA12 ALA 9 H -0.04 0.03 0.15 -0.55 8.40 8.00 2dcvA12 ALA 9 HA 0.00 0.22 0.91 -0.75 4.34 4.72 2dcvA12 ALA 9 HB3 -0.00 0.09 0.02 -0.04 1.41 1.47 2dcvA12 ARG 10 H 0.01 0.16 0.16 -0.55 8.46 8.24 2dcvA12 ARG 10 HA 0.02 0.27 0.93 -0.75 4.34 4.81 2dcvA12 ARG 10 HB2 0.05 -0.02 0.17 -0.04 1.90 2.06 2dcvA12 ARG 10 HB3 0.10 -0.01 -0.00 -0.04 1.80 1.84 2dcvA12 ARG 10 HG2 0.08 0.03 0.00 -0.04 1.67 1.74 2dcvA12 ARG 10 HG3 0.04 -0.00 -0.12 -0.04 1.67 1.55 2dcvA12 ARG 10 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 2dcvA12 ARG 10 HD3 0.06 -0.01 0.00 -0.04 3.22 3.23 2dcvA12 CYS 11 H -0.02 0.56 0.16 -0.55 8.50 8.65 2dcvA12 CYS 11 HA -0.11 0.09 0.70 -0.75 4.58 4.51 2dcvA12 CYS 11 HB2 -0.08 0.10 -0.11 -0.04 2.97 2.84 2dcvA12 CYS 11 HB3 -0.04 0.05 -0.32 -0.04 2.97 2.62 2dcvA12 ARG 12 H -0.34 0.15 0.11 -0.55 8.46 7.83 2dcvA12 ARG 12 HA -0.51 0.09 0.98 -0.75 4.34 4.15 2dcvA12 ARG 12 HB2 -1.12 0.13 0.13 -0.04 1.90 1.00 2dcvA12 ARG 12 HB3 -2.67 -0.03 0.03 -0.04 1.80 -0.91 2dcvA12 ARG 12 HG2 -0.35 -0.07 -0.24 -0.04 1.67 0.97 2dcvA12 ARG 12 HG3 -0.42 0.05 -0.18 -0.04 1.67 1.08 2dcvA12 ARG 12 HD2 -0.64 0.00 -0.02 -0.04 3.22 2.52 2dcvA12 ARG 12 HD3 -0.26 -0.04 0.06 -0.04 3.22 2.94 2dcvA12 VAL 13 H -0.43 0.64 0.28 -0.55 8.24 8.18 2dcvA12 VAL 13 HA -0.26 0.07 0.34 -0.75 4.13 3.52 2dcvA12 VAL 13 HB -0.56 0.03 0.01 -0.04 2.12 1.56 2dcvA12 VAL 13 HG13 -0.26 0.01 0.02 -0.04 0.97 0.70 2dcvA12 VAL 13 HG23 -1.50 0.00 0.17 -0.04 0.95 -0.41 2dcvA12 TYR 14 H -0.57 0.06 -0.11 -0.55 8.29 7.12 2dcvA12 TYR 14 HA -0.05 0.22 0.64 -0.75 4.56 4.62 2dcvA12 TYR 14 HB2 -0.03 -0.04 0.06 -0.04 3.06 3.01 2dcvA12 TYR 14 HB3 -0.02 0.04 0.15 -0.04 2.98 3.11 2dcvA12 TYR 14 HD2 0.00 0.05 -0.04 -0.04 7.15 7.12 2dcvA12 TYR 14 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2dcvA12 SER 15 H -0.14 0.35 -0.87 -0.55 8.46 7.26 2dcvA12 SER 15 HA -0.06 -0.04 0.36 -0.75 4.49 3.99 2dcvA12 SER 15 HB2 -0.19 -0.21 0.15 -0.04 3.95 3.66 2dcvA12 SER 15 HB3 -0.08 0.17 -0.06 -0.04 3.93 3.91 2dcvA12 GLY 16 H -0.02 -0.01 0.09 -0.55 8.43 7.95 2dcvA12 GLY 16 HA2 0.01 0.10 0.38 -0.51 4.01 3.99 2dcvA12 GLY 16 HA3 0.00 -0.10 0.44 -0.51 4.01 3.84 2dcvA12 ARG 17 H 0.01 0.01 0.12 -0.55 8.46 8.05 2dcvA12 ARG 17 HA 0.01 0.04 0.41 -0.75 4.34 4.04 2dcvA12 ARG 17 HB2 0.01 -0.06 0.15 -0.04 1.90 1.97 2dcvA12 ARG 17 HB3 0.01 0.08 0.02 -0.04 1.80 1.88 2dcvA12 ARG 17 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 2dcvA12 ARG 17 HG3 0.02 -0.13 0.16 -0.04 1.67 1.67 2dcvA12 ARG 17 HD2 0.01 -0.03 0.04 -0.04 3.22 3.21 2dcvA12 ARG 17 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 2dcvA12 SER 18 H 0.02 0.02 0.15 -0.55 8.46 8.10 2dcvA12 SER 18 HA 0.01 0.09 0.42 -0.75 4.49 4.26 2dcvA12 SER 18 HB2 0.04 0.02 0.10 -0.04 3.95 4.06 2dcvA12 SER 18 HB3 0.04 -0.06 0.19 -0.04 3.93 4.06 2dcvA12 CYS 19 H 0.04 -0.02 0.15 -0.55 8.50 8.13 2dcvA12 CYS 19 HA 0.00 -0.03 0.44 -0.75 4.58 4.24 2dcvA12 CYS 19 HB2 0.05 -0.06 0.01 -0.04 2.97 2.93 2dcvA12 CYS 19 HB3 0.04 0.06 -0.08 -0.04 2.97 2.95 2dcvA12 CYS 20 H -0.02 0.77 0.22 -0.55 8.50 8.92 2dcvA12 CYS 20 HA -0.09 0.00 0.33 -0.75 4.58 4.06 2dcvA12 CYS 20 HB2 -0.18 0.00 -0.03 -0.04 2.97 2.72 2dcvA12 CYS 20 HB3 -0.70 -0.05 0.05 -0.04 2.97 2.23 2dcvA12 PHE 21 H -0.43 0.07 0.12 -0.55 8.34 7.55 2dcvA12 PHE 21 HA 0.08 0.05 0.44 -0.75 4.62 4.44 2dcvA12 PHE 21 HB2 0.07 0.02 0.01 -0.04 3.15 3.21 2dcvA12 PHE 21 HB3 0.05 0.03 0.12 -0.04 3.06 3.22 2dcvA12 PHE 21 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 2dcvA12 PHE 21 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 2dcvA12 PHE 21 HZ -0.06 0.02 0.01 -0.04 7.32 7.24 2dcvA12 GLY 22 H 0.20 0.15 0.19 -0.55 8.43 8.42 2dcvA12 GLY 22 HA2 0.07 0.01 0.37 -0.51 4.01 3.95 2dcvA12 GLY 22 HA3 0.21 0.09 0.49 -0.51 4.01 4.30 2dcvA12 TYR 23 H 0.15 0.45 -0.32 -0.55 8.29 8.02 2dcvA12 TYR 23 HA -0.29 -0.08 0.91 -0.75 4.56 4.36 2dcvA12 TYR 23 HB2 -0.12 0.02 -0.19 -0.04 3.06 2.74 2dcvA12 TYR 23 HB3 -0.21 0.07 -0.14 -0.04 2.98 2.66 2dcvA12 TYR 23 HD2 -0.22 0.11 -0.53 -0.04 7.15 6.47 2dcvA12 TYR 23 HE2 -0.19 -0.01 -0.04 -0.04 6.85 6.57 2dcvA12 TYR 24 H -0.63 0.26 -0.02 -0.55 8.29 7.36 2dcvA12 TYR 24 HA -0.02 0.14 0.94 -0.75 4.56 4.86 2dcvA12 TYR 24 HB2 -0.06 -0.00 0.11 -0.04 3.06 3.07 2dcvA12 TYR 24 HB3 -0.07 -0.02 -0.09 -0.04 2.98 2.76 2dcvA12 TYR 24 HD2 -0.14 0.05 -0.43 -0.04 7.15 6.59 2dcvA12 TYR 24 HE2 -0.32 -0.08 -0.12 -0.04 6.85 6.29 2dcvA12 CYS 25 H 0.15 0.11 0.14 -0.55 8.50 8.35 2dcvA12 CYS 25 HA 0.04 0.05 0.69 -0.75 4.58 4.61 2dcvA12 CYS 25 HB2 -0.00 -0.02 -0.06 -0.04 2.97 2.85 2dcvA12 CYS 25 HB3 -0.01 0.02 -0.06 -0.04 2.97 2.88 2dcvA12 ARG 26 H 0.02 0.48 0.17 -0.55 8.46 8.57 2dcvA12 ARG 26 HA 0.04 0.12 0.87 -0.75 4.34 4.61 2dcvA12 ARG 26 HB2 0.03 0.15 0.09 -0.04 1.90 2.14 2dcvA12 ARG 26 HB3 0.05 0.06 0.01 -0.04 1.80 1.88 2dcvA12 ARG 26 HG2 0.32 0.12 -0.35 -0.04 1.67 1.72 2dcvA12 ARG 26 HG3 0.10 -0.05 -0.16 -0.04 1.67 1.52 2dcvA12 ARG 26 HD2 0.10 0.02 -0.00 -0.04 3.22 3.29 2dcvA12 ARG 26 HD3 0.26 0.01 -0.03 -0.04 3.22 3.42 2dcvA12 ARG 27 H -0.02 0.14 0.07 -0.55 8.46 8.10 2dcvA12 ARG 27 HA -0.08 0.07 0.43 -0.75 4.34 4.01 2dcvA12 ARG 27 HB2 -0.06 0.02 0.02 -0.04 1.90 1.85 2dcvA12 ARG 27 HB3 -0.11 -0.02 -0.16 -0.04 1.80 1.47 2dcvA12 ARG 27 HG2 -0.14 -0.06 -0.25 -0.04 1.67 1.18 2dcvA12 ARG 27 HG3 -0.12 0.01 -0.14 -0.04 1.67 1.39 2dcvA12 ARG 27 HD2 -0.10 -0.12 0.01 -0.04 3.22 2.97 2dcvA12 ARG 27 HD3 -0.13 0.29 0.04 -0.04 3.22 3.37 2dcvA12 ASP 28 H -0.15 0.20 0.08 -0.55 8.40 7.97 2dcvA12 ASP 28 HA 0.02 0.06 0.44 -0.75 4.63 4.40 2dcvA12 ASP 28 HB2 -0.50 -0.09 0.26 -0.04 2.71 2.34 2dcvA12 ASP 28 HB3 0.02 0.01 0.03 -0.04 2.70 2.73 2dcvA12 PHE 29 H -0.53 0.08 0.01 -0.55 8.34 7.35 2dcvA12 PHE 29 HA 0.01 0.20 0.46 -0.75 4.62 4.53 2dcvA12 PHE 29 HB2 0.01 0.07 -0.02 -0.04 3.15 3.17 2dcvA12 PHE 29 HB3 0.01 0.13 -0.05 -0.04 3.06 3.12 2dcvA12 PHE 29 HD2 0.01 0.11 -0.42 -0.04 7.28 6.94 2dcvA12 PHE 29 HE2 0.02 0.04 -0.11 -0.04 7.38 7.29 2dcvA12 PHE 29 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 2dcvA12 PRO 30 HA 0.04 -0.01 0.37 -0.51 4.44 4.34 2dcvA12 PRO 30 HB2 0.10 0.04 0.20 -0.04 2.28 2.58 2dcvA12 PRO 30 HB3 0.06 0.04 0.11 -0.04 2.02 2.18 2dcvA12 PRO 30 HG2 0.07 0.05 0.10 -0.04 2.03 2.21 2dcvA12 PRO 30 HG3 0.06 0.05 0.09 -0.04 2.03 2.19 2dcvA12 PRO 30 HD2 0.20 0.12 0.16 -0.04 3.68 4.12 2dcvA12 PRO 30 HD3 0.13 0.17 0.16 -0.04 3.65 4.06 2dcvA12 GLY 31 H -0.01 0.05 0.39 -0.55 8.43 8.31 2dcvA12 GLY 31 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 2dcvA12 GLY 31 HA3 0.09 0.20 0.95 -0.51 4.01 4.74 2dcvA12 SER 32 H -0.16 0.08 0.31 -0.55 8.46 8.15 2dcvA12 SER 32 HA -0.22 0.22 0.96 -0.75 4.49 4.69 2dcvA12 SER 32 HB2 -1.09 0.10 0.12 -0.04 3.95 3.04 2dcvA12 SER 32 HB3 -0.37 -0.11 0.08 -0.04 3.93 3.48 2dcvA12 ILE 33 H -0.05 0.09 0.26 -0.55 8.25 8.00 2dcvA12 ILE 33 HA -0.10 0.22 0.98 -0.75 4.18 4.53 2dcvA12 ILE 33 HB 0.11 0.08 0.01 -0.04 1.89 2.05 2dcvA12 ILE 33 HG12 0.34 -0.07 -0.09 -0.04 1.49 1.64 2dcvA12 ILE 33 HG13 0.03 -0.01 0.12 -0.04 1.21 1.31 2dcvA12 ILE 33 HG23 0.18 -0.02 0.09 -0.04 0.93 1.14 2dcvA12 ILE 33 HD13 0.38 0.02 -0.00 -0.04 0.88 1.24 2dcvA12 PHE 34 H 0.13 0.03 0.25 -0.55 8.34 8.19 2dcvA12 PHE 34 HA -0.09 0.13 1.03 -0.75 4.62 4.93 2dcvA12 PHE 34 HB2 -0.05 -0.03 0.11 -0.04 3.15 3.15 2dcvA12 PHE 34 HB3 -0.04 0.12 -0.01 -0.04 3.06 3.09 2dcvA12 PHE 34 HD2 -0.03 -0.10 -0.29 -0.04 7.28 6.81 2dcvA12 PHE 34 HE2 0.02 0.03 -0.06 -0.04 7.38 7.32 2dcvA12 PHE 34 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 2dcvA12 GLY 35 H -0.05 0.47 0.20 -0.55 8.43 8.49 2dcvA12 GLY 35 HA2 0.00 0.07 0.72 -0.51 4.01 4.29 2dcvA12 GLY 35 HA3 -0.04 0.24 0.54 -0.51 4.01 4.24 2dcvA12 THR 36 H -0.00 0.35 0.21 -0.55 8.28 8.28 2dcvA12 THR 36 HA -0.00 0.29 1.14 -0.75 4.39 5.06 2dcvA12 THR 36 HB -0.00 -0.00 -0.01 -0.04 4.32 4.26 2dcvA12 THR 36 HG23 -0.01 -0.02 0.10 -0.04 1.22 1.25 2dcvA12 CYS 37 H -0.03 0.36 0.23 -0.55 8.50 8.52 2dcvA12 CYS 37 HA -0.02 0.04 0.72 -0.75 4.58 4.57 2dcvA12 CYS 37 HB2 -0.03 -0.03 -0.16 -0.04 2.97 2.72 2dcvA12 CYS 37 HB3 -0.05 -0.02 -0.06 -0.04 2.97 2.80 2dcvA12 SER 38 H -0.10 0.80 0.37 -0.55 8.46 8.97 2dcvA12 SER 38 HA -0.13 0.09 0.90 -0.75 4.49 4.59 2dcvA12 SER 38 HB2 -0.25 0.07 -0.01 -0.04 3.95 3.72 2dcvA12 SER 38 HB3 -0.21 -0.07 0.17 -0.04 3.93 3.77 2dcvA12 ARG 39 H -0.38 0.11 0.18 -0.55 8.46 7.82 2dcvA12 ARG 39 HA -1.44 0.16 0.76 -0.75 4.34 3.06 2dcvA12 ARG 39 HB2 -0.76 0.09 0.05 -0.04 1.90 1.24 2dcvA12 ARG 39 HB3 -1.02 -0.01 0.10 -0.04 1.80 0.83 2dcvA12 ARG 39 HG2 -0.35 -0.05 0.13 -0.04 1.67 1.35 2dcvA12 ARG 39 HG3 -0.29 0.03 -0.08 -0.04 1.67 1.29 2dcvA12 ARG 39 HD2 -0.14 0.02 0.02 -0.04 3.22 3.08 2dcvA12 ARG 39 HD3 -0.17 0.03 0.03 -0.04 3.22 3.06 2dcvA12 ARG 40 H -0.67 0.96 0.35 -0.55 8.46 8.54 2dcvA12 ARG 40 HA -0.44 0.02 0.36 -0.75 4.34 3.54 2dcvA12 ARG 40 HB2 -0.17 0.17 0.17 -0.04 1.90 2.03 2dcvA12 ARG 40 HB3 -0.06 -0.02 0.10 -0.04 1.80 1.78 2dcvA12 ARG 40 HG2 -0.01 -0.03 -0.33 -0.04 1.67 1.26 2dcvA12 ARG 40 HG3 0.01 -0.18 -0.24 -0.04 1.67 1.22 2dcvA12 ARG 40 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 2dcvA12 ARG 40 HD3 0.08 0.02 -0.09 -0.04 3.22 3.19 2dcvA12 ASN 41 H -0.31 0.55 0.29 -0.55 8.53 8.52 2dcvA12 ASN 41 HA -0.07 0.06 0.66 -0.75 4.76 4.65 2dcvA12 ASN 41 HB2 -0.15 0.05 -0.31 -0.04 2.88 2.43 2dcvA12 ASN 41 HB3 -0.13 0.02 -0.05 -0.04 2.79 2.59 2dcvA12 ASN 41 HD21 -0.05 0.07 0.01 -0.04 7.03 7.02 2dcvA12 ASN 41 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 2dcvA12 PHE 42 H 0.10 0.16 0.02 -0.55 8.34 8.07 2dcvA12 PHE 42 HA 0.06 0.24 0.64 -0.75 4.62 4.81 2dcvA12 PHE 42 HB2 0.02 -0.00 0.07 -0.04 3.15 3.20 2dcvA12 PHE 42 HB3 0.01 0.03 0.06 -0.04 3.06 3.12 2dcvA12 PHE 42 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 2dcvA12 PHE 42 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 2dcvA12 PHE 42 HZ -0.16 0.00 -0.04 -0.04 7.32 7.09