============================================================================= 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 18.687 -9.995 4.986 -99.200 -91.000 PHE 6 1.000 2.626 -9.742 5.439 -99.200 -91.000 TYR 14 0.840 4.745 10.998 -5.091 -99.200 -91.000 PHE 21 1.000 6.857 -12.436 -6.022 -99.200 -91.000 TYR 23 0.840 0.438 -9.443 0.909 -99.200 -91.000 TYR 24 0.840 -4.035 -3.936 -3.507 -99.200 -91.000 PHE 29 1.000 -7.318 11.814 1.210 -99.200 -91.000 PHE 34 1.000 4.244 9.118 3.196 -99.200 -91.000 PHE 42 1.000 -11.252 -9.541 -0.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA3 TYR 1 HA -0.01 -0.03 0.21 -0.75 4.56 3.97 2dcvA3 TYR 1 HB2 -0.01 -0.00 -0.05 -0.04 3.06 2.96 2dcvA3 TYR 1 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.97 2dcvA3 TYR 1 HD2 -0.01 0.01 0.00 -0.04 7.15 7.11 2dcvA3 TYR 1 HE2 -0.02 -0.00 0.03 -0.04 6.85 6.82 2dcvA3 VAL 2 H -1.02 0.24 0.10 -0.55 8.24 7.02 2dcvA3 VAL 2 HA -0.08 0.12 0.79 -0.75 4.13 4.20 2dcvA3 VAL 2 HB -0.01 0.00 0.01 -0.04 2.12 2.08 2dcvA3 VAL 2 HG13 0.12 0.02 -0.17 -0.04 0.97 0.90 2dcvA3 VAL 2 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 2dcvA3 SER 3 H -0.09 0.25 0.16 -0.55 8.46 8.23 2dcvA3 SER 3 HA -0.13 0.13 0.70 -0.75 4.49 4.44 2dcvA3 SER 3 HB2 -0.12 0.01 0.09 -0.04 3.95 3.89 2dcvA3 SER 3 HB3 -0.18 0.08 -0.09 -0.04 3.93 3.70 2dcvA3 CYS 4 H -0.07 0.11 0.12 -0.55 8.50 8.11 2dcvA3 CYS 4 HA -0.01 0.22 0.75 -0.75 4.58 4.79 2dcvA3 CYS 4 HB2 0.03 0.07 -0.15 -0.04 2.97 2.89 2dcvA3 CYS 4 HB3 0.02 0.03 -0.05 -0.04 2.97 2.94 2dcvA3 LEU 5 H 0.01 0.26 0.05 -0.55 8.37 8.14 2dcvA3 LEU 5 HA 0.01 0.06 0.43 -0.75 4.35 4.10 2dcvA3 LEU 5 HB2 0.00 -0.02 0.04 -0.04 1.64 1.63 2dcvA3 LEU 5 HB3 -0.01 0.03 -0.14 -0.04 1.64 1.48 2dcvA3 LEU 5 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 2dcvA3 LEU 5 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.76 2dcvA3 LEU 5 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2dcvA3 PHE 6 H 0.09 0.15 0.17 -0.55 8.34 8.20 2dcvA3 PHE 6 HA -0.33 0.11 0.70 -0.75 4.62 4.36 2dcvA3 PHE 6 HB2 -0.14 0.06 0.04 -0.04 3.15 3.07 2dcvA3 PHE 6 HB3 -0.09 0.09 -0.01 -0.04 3.06 3.00 2dcvA3 PHE 6 HD2 -0.32 0.05 0.00 -0.04 7.28 6.97 2dcvA3 PHE 6 HE2 -0.21 0.02 -0.00 -0.04 7.38 7.16 2dcvA3 PHE 6 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 2dcvA3 ARG 7 H -1.44 0.10 0.06 -0.55 8.46 6.63 2dcvA3 ARG 7 HA -0.13 0.22 0.27 -0.75 4.34 3.95 2dcvA3 ARG 7 HB2 -0.15 0.05 0.05 -0.04 1.90 1.81 2dcvA3 ARG 7 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 2dcvA3 ARG 7 HG2 -0.78 0.01 0.05 -0.04 1.67 0.92 2dcvA3 ARG 7 HG3 -1.19 -0.06 0.11 -0.04 1.67 0.49 2dcvA3 ARG 7 HD2 -0.12 0.01 -0.01 -0.04 3.22 3.06 2dcvA3 ARG 7 HD3 -0.14 0.01 -0.00 -0.04 3.22 3.04 2dcvA3 GLY 8 H -0.09 0.56 0.35 -0.55 8.43 8.71 2dcvA3 GLY 8 HA2 -0.04 0.00 0.39 -0.51 4.01 3.85 2dcvA3 GLY 8 HA3 -0.03 0.10 0.58 -0.51 4.01 4.15 2dcvA3 ALA 9 H -0.04 0.23 -0.15 -0.55 8.40 7.89 2dcvA3 ALA 9 HA 0.01 0.15 0.67 -0.75 4.34 4.41 2dcvA3 ALA 9 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2dcvA3 ARG 10 H 0.01 0.14 0.15 -0.55 8.46 8.20 2dcvA3 ARG 10 HA 0.01 0.26 0.83 -0.75 4.34 4.68 2dcvA3 ARG 10 HB2 0.11 -0.00 0.02 -0.04 1.90 1.98 2dcvA3 ARG 10 HB3 0.04 0.03 0.09 -0.04 1.80 1.93 2dcvA3 ARG 10 HG2 0.02 -0.05 0.24 -0.04 1.67 1.84 2dcvA3 ARG 10 HG3 0.07 -0.01 0.05 -0.04 1.67 1.74 2dcvA3 ARG 10 HD2 0.03 0.03 0.08 -0.04 3.22 3.31 2dcvA3 ARG 10 HD3 0.03 0.00 0.07 -0.04 3.22 3.28 2dcvA3 CYS 11 H -0.05 0.53 0.12 -0.55 8.50 8.55 2dcvA3 CYS 11 HA -0.13 0.15 0.82 -0.75 4.58 4.66 2dcvA3 CYS 11 HB2 -0.10 0.10 -0.14 -0.04 2.97 2.78 2dcvA3 CYS 11 HB3 -0.07 0.02 -0.31 -0.04 2.97 2.58 2dcvA3 ARG 12 H -0.33 0.17 0.11 -0.55 8.46 7.86 2dcvA3 ARG 12 HA -0.44 0.08 1.05 -0.75 4.34 4.27 2dcvA3 ARG 12 HB2 -0.85 0.19 0.16 -0.04 1.90 1.36 2dcvA3 ARG 12 HB3 -2.41 -0.04 -0.01 -0.04 1.80 -0.71 2dcvA3 ARG 12 HG2 -0.34 -0.08 -0.22 -0.04 1.67 0.99 2dcvA3 ARG 12 HG3 -0.46 0.06 -0.17 -0.04 1.67 1.06 2dcvA3 ARG 12 HD2 -0.77 -0.01 -0.06 -0.04 3.22 2.34 2dcvA3 ARG 12 HD3 -0.28 -0.05 0.07 -0.04 3.22 2.92 2dcvA3 VAL 13 H -0.39 0.66 0.24 -0.55 8.24 8.20 2dcvA3 VAL 13 HA -0.24 0.07 0.34 -0.75 4.13 3.54 2dcvA3 VAL 13 HB -0.52 0.03 0.01 -0.04 2.12 1.61 2dcvA3 VAL 13 HG13 -0.23 -0.00 -0.03 -0.04 0.97 0.66 2dcvA3 VAL 13 HG23 -1.54 0.03 0.17 -0.04 0.95 -0.43 2dcvA3 TYR 14 H -0.54 0.07 -0.09 -0.55 8.29 7.18 2dcvA3 TYR 14 HA -0.04 0.21 0.65 -0.75 4.56 4.63 2dcvA3 TYR 14 HB2 -0.03 -0.04 0.07 -0.04 3.06 3.02 2dcvA3 TYR 14 HB3 -0.02 0.04 0.16 -0.04 2.98 3.13 2dcvA3 TYR 14 HD2 0.01 0.04 -0.02 -0.04 7.15 7.13 2dcvA3 TYR 14 HE2 0.02 0.00 0.00 -0.04 6.85 6.84 2dcvA3 SER 15 H -0.14 0.29 -0.89 -0.55 8.46 7.18 2dcvA3 SER 15 HA -0.07 -0.01 0.33 -0.75 4.49 3.99 2dcvA3 SER 15 HB2 -0.10 -0.13 0.16 -0.04 3.95 3.84 2dcvA3 SER 15 HB3 -0.20 -0.16 0.16 -0.04 3.93 3.68 2dcvA3 GLY 16 H -0.03 0.00 0.08 -0.55 8.43 7.93 2dcvA3 GLY 16 HA2 0.00 0.16 0.56 -0.51 4.01 4.22 2dcvA3 GLY 16 HA3 -0.00 -0.10 0.43 -0.51 4.01 3.83 2dcvA3 ARG 17 H 0.00 0.02 0.13 -0.55 8.46 8.07 2dcvA3 ARG 17 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2dcvA3 ARG 17 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 2dcvA3 ARG 17 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 2dcvA3 ARG 17 HG2 0.01 -0.11 0.09 -0.04 1.67 1.61 2dcvA3 ARG 17 HG3 0.01 0.25 -0.16 -0.04 1.67 1.73 2dcvA3 ARG 17 HD2 0.01 0.06 -0.01 -0.04 3.22 3.24 2dcvA3 ARG 17 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 2dcvA3 SER 18 H 0.02 0.02 0.14 -0.55 8.46 8.10 2dcvA3 SER 18 HA 0.00 0.11 0.43 -0.75 4.49 4.28 2dcvA3 SER 18 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2dcvA3 SER 18 HB3 0.02 -0.06 0.20 -0.04 3.93 4.05 2dcvA3 CYS 19 H 0.03 0.05 0.12 -0.55 8.50 8.15 2dcvA3 CYS 19 HA 0.03 -0.01 0.41 -0.75 4.58 4.26 2dcvA3 CYS 19 HB2 0.09 0.11 -0.18 -0.04 2.97 2.95 2dcvA3 CYS 19 HB3 0.13 -0.01 -0.15 -0.04 2.97 2.90 2dcvA3 CYS 20 H 0.05 0.54 0.12 -0.55 8.50 8.66 2dcvA3 CYS 20 HA 0.11 0.02 0.31 -0.75 4.58 4.27 2dcvA3 CYS 20 HB2 -0.19 0.00 -0.04 -0.04 2.97 2.71 2dcvA3 CYS 20 HB3 0.04 -0.03 0.02 -0.04 2.97 2.96 2dcvA3 PHE 21 H 0.33 0.09 0.11 -0.55 8.34 8.32 2dcvA3 PHE 21 HA 0.11 0.05 0.46 -0.75 4.62 4.48 2dcvA3 PHE 21 HB2 0.07 -0.02 0.19 -0.04 3.15 3.34 2dcvA3 PHE 21 HB3 0.10 0.03 0.04 -0.04 3.06 3.19 2dcvA3 PHE 21 HD2 0.05 -0.01 0.00 -0.04 7.28 7.28 2dcvA3 PHE 21 HE2 0.03 0.01 0.00 -0.04 7.38 7.38 2dcvA3 PHE 21 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 2dcvA3 GLY 22 H -0.00 0.18 0.26 -0.55 8.43 8.32 2dcvA3 GLY 22 HA2 0.04 0.01 0.34 -0.51 4.01 3.88 2dcvA3 GLY 22 HA3 0.15 0.13 0.66 -0.51 4.01 4.44 2dcvA3 TYR 23 H 0.26 0.48 0.03 -0.55 8.29 8.50 2dcvA3 TYR 23 HA 0.12 -0.05 1.10 -0.75 4.56 4.97 2dcvA3 TYR 23 HB2 0.06 0.03 -0.14 -0.04 3.06 2.97 2dcvA3 TYR 23 HB3 -0.04 0.07 -0.11 -0.04 2.98 2.85 2dcvA3 TYR 23 HD2 -0.03 0.01 -0.74 -0.04 7.15 6.35 2dcvA3 TYR 23 HE2 -0.13 0.02 -0.04 -0.04 6.85 6.66 2dcvA3 TYR 24 H 0.02 0.71 0.31 -0.55 8.29 8.78 2dcvA3 TYR 24 HA 0.01 0.15 0.94 -0.75 4.56 4.91 2dcvA3 TYR 24 HB2 -0.03 0.03 0.07 -0.04 3.06 3.09 2dcvA3 TYR 24 HB3 -0.03 0.00 -0.11 -0.04 2.98 2.80 2dcvA3 TYR 24 HD2 -0.06 -0.03 -0.24 -0.04 7.15 6.79 2dcvA3 TYR 24 HE2 -0.08 0.15 -0.47 -0.04 6.85 6.42 2dcvA3 CYS 25 H 0.08 0.19 0.15 -0.55 8.50 8.38 2dcvA3 CYS 25 HA -0.15 0.22 0.98 -0.75 4.58 4.88 2dcvA3 CYS 25 HB2 -0.05 -0.03 -0.17 -0.04 2.97 2.68 2dcvA3 CYS 25 HB3 -0.04 0.03 -0.03 -0.04 2.97 2.88 2dcvA3 ARG 26 H -0.12 0.66 0.24 -0.55 8.46 8.68 2dcvA3 ARG 26 HA -0.01 0.11 0.88 -0.75 4.34 4.56 2dcvA3 ARG 26 HB2 -0.08 0.01 0.06 -0.04 1.90 1.85 2dcvA3 ARG 26 HB3 -0.01 0.10 -0.03 -0.04 1.80 1.83 2dcvA3 ARG 26 HG2 0.14 -0.09 -0.55 -0.04 1.67 1.13 2dcvA3 ARG 26 HG3 0.21 0.00 -0.13 -0.04 1.67 1.71 2dcvA3 ARG 26 HD2 0.07 -0.00 -0.03 -0.04 3.22 3.22 2dcvA3 ARG 26 HD3 0.08 0.07 0.08 -0.04 3.22 3.41 2dcvA3 ARG 27 H -0.06 0.12 0.01 -0.55 8.46 7.98 2dcvA3 ARG 27 HA -0.11 0.08 0.23 -0.75 4.34 3.78 2dcvA3 ARG 27 HB2 -0.15 -0.11 -0.08 -0.04 1.90 1.52 2dcvA3 ARG 27 HB3 -0.12 0.03 -0.16 -0.04 1.80 1.51 2dcvA3 ARG 27 HG2 -0.05 0.01 -0.23 -0.04 1.67 1.36 2dcvA3 ARG 27 HG3 -0.05 0.02 -0.17 -0.04 1.67 1.43 2dcvA3 ARG 27 HD2 -0.08 -0.00 -0.04 -0.04 3.22 3.06 2dcvA3 ARG 27 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 2dcvA3 ASP 28 H -0.24 0.28 0.21 -0.55 8.40 8.09 2dcvA3 ASP 28 HA -0.15 0.09 0.44 -0.75 4.63 4.26 2dcvA3 ASP 28 HB2 -0.83 -0.11 0.25 -0.04 2.71 1.97 2dcvA3 ASP 28 HB3 -0.63 0.02 0.03 -0.04 2.70 2.08 2dcvA3 PHE 29 H -0.53 0.05 -0.00 -0.55 8.34 7.30 2dcvA3 PHE 29 HA -0.00 0.21 0.47 -0.75 4.62 4.54 2dcvA3 PHE 29 HB2 0.00 0.08 -0.03 -0.04 3.15 3.16 2dcvA3 PHE 29 HB3 0.00 0.14 -0.02 -0.04 3.06 3.14 2dcvA3 PHE 29 HD2 0.01 0.04 -0.35 -0.04 7.28 6.94 2dcvA3 PHE 29 HE2 0.01 0.03 -0.11 -0.04 7.38 7.27 2dcvA3 PHE 29 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 2dcvA3 PRO 30 HA 0.07 0.02 0.37 -0.51 4.44 4.40 2dcvA3 PRO 30 HB2 0.06 0.05 0.18 -0.04 2.28 2.53 2dcvA3 PRO 30 HB3 0.05 0.04 0.13 -0.04 2.02 2.19 2dcvA3 PRO 30 HG2 0.07 0.04 0.11 -0.04 2.03 2.21 2dcvA3 PRO 30 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 2dcvA3 PRO 30 HD2 0.19 0.12 0.20 -0.04 3.68 4.15 2dcvA3 PRO 30 HD3 0.09 0.15 0.13 -0.04 3.65 3.99 2dcvA3 GLY 31 H 0.09 0.15 0.41 -0.55 8.43 8.54 2dcvA3 GLY 31 HA2 0.10 0.00 0.36 -0.51 4.01 3.96 2dcvA3 GLY 31 HA3 0.16 0.18 0.83 -0.51 4.01 4.67 2dcvA3 SER 32 H 0.08 0.65 0.28 -0.55 8.46 8.93 2dcvA3 SER 32 HA 0.02 0.12 0.53 -0.75 4.49 4.41 2dcvA3 SER 32 HB2 -1.05 0.05 0.19 -0.04 3.95 3.10 2dcvA3 SER 32 HB3 -0.32 -0.08 0.18 -0.04 3.93 3.67 2dcvA3 ILE 33 H 0.01 0.04 0.28 -0.55 8.25 8.03 2dcvA3 ILE 33 HA -0.07 0.23 0.99 -0.75 4.18 4.58 2dcvA3 ILE 33 HB 0.18 0.11 0.02 -0.04 1.89 2.16 2dcvA3 ILE 33 HG12 0.41 -0.06 -0.11 -0.04 1.49 1.70 2dcvA3 ILE 33 HG13 0.14 -0.03 0.13 -0.04 1.21 1.41 2dcvA3 ILE 33 HG23 0.21 -0.01 0.08 -0.04 0.93 1.18 2dcvA3 ILE 33 HD13 0.38 0.02 -0.00 -0.04 0.88 1.24 2dcvA3 PHE 34 H 0.15 0.00 0.27 -0.55 8.34 8.20 2dcvA3 PHE 34 HA -0.10 0.13 1.04 -0.75 4.62 4.94 2dcvA3 PHE 34 HB2 -0.07 -0.04 0.11 -0.04 3.15 3.11 2dcvA3 PHE 34 HB3 -0.06 0.14 -0.01 -0.04 3.06 3.08 2dcvA3 PHE 34 HD2 -0.03 -0.11 -0.31 -0.04 7.28 6.79 2dcvA3 PHE 34 HE2 0.02 0.03 -0.08 -0.04 7.38 7.31 2dcvA3 PHE 34 HZ 0.02 0.04 -0.06 -0.04 7.32 7.28 2dcvA3 GLY 35 H -0.07 0.71 0.27 -0.55 8.43 8.78 2dcvA3 GLY 35 HA2 -0.06 0.06 0.72 -0.51 4.01 4.22 2dcvA3 GLY 35 HA3 -0.09 0.17 0.39 -0.51 4.01 3.97 2dcvA3 THR 36 H -0.08 0.60 0.31 -0.55 8.28 8.56 2dcvA3 THR 36 HA -0.05 0.28 1.04 -0.75 4.39 4.90 2dcvA3 THR 36 HB -0.08 -0.01 -0.04 -0.04 4.32 4.15 2dcvA3 THR 36 HG23 -0.04 0.00 0.02 -0.04 1.22 1.15 2dcvA3 CYS 37 H -0.07 0.41 0.23 -0.55 8.50 8.52 2dcvA3 CYS 37 HA -0.16 0.20 0.90 -0.75 4.58 4.77 2dcvA3 CYS 37 HB2 -0.06 -0.05 -0.15 -0.04 2.97 2.67 2dcvA3 CYS 37 HB3 -0.06 0.09 -0.08 -0.04 2.97 2.88 2dcvA3 SER 38 H -0.41 0.92 0.41 -0.55 8.46 8.83 2dcvA3 SER 38 HA -0.15 0.10 0.93 -0.75 4.49 4.61 2dcvA3 SER 38 HB2 -0.89 0.02 -0.08 -0.04 3.95 2.96 2dcvA3 SER 38 HB3 -0.21 0.01 0.09 -0.04 3.93 3.77 2dcvA3 ARG 39 H -0.15 0.16 0.16 -0.55 8.46 8.07 2dcvA3 ARG 39 HA -0.92 0.11 0.84 -0.75 4.34 3.62 2dcvA3 ARG 39 HB2 -0.48 0.06 0.10 -0.04 1.90 1.53 2dcvA3 ARG 39 HB3 -0.82 -0.05 0.11 -0.04 1.80 1.00 2dcvA3 ARG 39 HG2 -0.03 -0.05 0.21 -0.04 1.67 1.76 2dcvA3 ARG 39 HG3 -0.05 0.16 0.08 -0.04 1.67 1.81 2dcvA3 ARG 39 HD2 -0.07 -0.03 0.07 -0.04 3.22 3.16 2dcvA3 ARG 39 HD3 -0.04 -0.05 0.12 -0.04 3.22 3.20 2dcvA3 ARG 40 H -0.11 0.59 0.34 -0.55 8.46 8.73 2dcvA3 ARG 40 HA 0.10 0.05 0.33 -0.75 4.34 4.07 2dcvA3 ARG 40 HB2 0.07 -0.05 -0.26 -0.04 1.90 1.62 2dcvA3 ARG 40 HB3 -0.03 -0.01 -0.11 -0.04 1.80 1.61 2dcvA3 ARG 40 HG2 -0.45 -0.01 -0.07 -0.04 1.67 1.09 2dcvA3 ARG 40 HG3 -0.12 -0.01 -0.10 -0.04 1.67 1.40 2dcvA3 ARG 40 HD2 -0.10 0.00 -0.12 -0.04 3.22 2.96 2dcvA3 ARG 40 HD3 -0.26 0.02 0.02 -0.04 3.22 2.96 2dcvA3 ASN 41 H -0.10 0.16 -0.07 -0.55 8.53 7.98 2dcvA3 ASN 41 HA 0.01 0.02 0.44 -0.75 4.76 4.48 2dcvA3 ASN 41 HB2 -0.06 -0.01 0.14 -0.04 2.88 2.91 2dcvA3 ASN 41 HB3 -0.02 0.01 -0.03 -0.04 2.79 2.71 2dcvA3 ASN 41 HD21 0.01 0.05 0.04 -0.04 7.03 7.08 2dcvA3 ASN 41 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2dcvA3 PHE 42 H 0.10 0.23 0.14 -0.55 8.34 8.25 2dcvA3 PHE 42 HA -0.03 0.18 0.54 -0.75 4.62 4.56 2dcvA3 PHE 42 HB2 -0.02 0.16 -0.31 -0.04 3.15 2.94 2dcvA3 PHE 42 HB3 -0.03 -0.02 0.04 -0.04 3.06 3.01 2dcvA3 PHE 42 HD2 -0.01 0.05 0.01 -0.04 7.28 7.29 2dcvA3 PHE 42 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.32 2dcvA3 PHE 42 HZ -0.00 -0.02 0.01 -0.04 7.32 7.26