============================================================================= 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 17.184 -14.802 1.807 -99.200 -91.000 PHE 6 1.000 2.254 -10.227 5.142 -99.200 -91.000 TYR 14 0.840 4.844 10.733 -6.077 -99.200 -91.000 PHE 21 1.000 5.430 -13.735 -5.651 -99.200 -91.000 TYR 23 0.840 0.512 -9.529 1.007 -99.200 -91.000 TYR 24 0.840 -3.853 -4.241 -3.668 -99.200 -91.000 PHE 29 1.000 -6.814 11.770 2.129 -99.200 -91.000 PHE 34 1.000 4.542 9.049 2.714 -99.200 -91.000 PHE 42 1.000 -10.615 -10.226 -7.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA17 TYR 1 HA -0.01 -0.09 0.19 -0.75 4.56 3.90 2dcvA17 TYR 1 HB2 -0.02 -0.03 0.03 -0.04 3.06 3.00 2dcvA17 TYR 1 HB3 -0.02 0.12 -0.08 -0.04 2.98 2.96 2dcvA17 TYR 1 HD2 -0.01 -0.06 0.06 -0.04 7.15 7.09 2dcvA17 TYR 1 HE2 -0.01 -0.01 0.02 -0.04 6.85 6.81 2dcvA17 VAL 2 H 0.28 0.04 0.09 -0.55 8.24 8.10 2dcvA17 VAL 2 HA 0.06 0.11 0.63 -0.75 4.13 4.18 2dcvA17 VAL 2 HB 0.07 -0.03 0.04 -0.04 2.12 2.16 2dcvA17 VAL 2 HG13 0.04 0.01 0.05 -0.04 0.97 1.03 2dcvA17 VAL 2 HG23 0.08 -0.01 0.02 -0.04 0.95 0.99 2dcvA17 SER 3 H 0.03 0.12 0.19 -0.55 8.46 8.26 2dcvA17 SER 3 HA -0.01 0.19 0.89 -0.75 4.49 4.80 2dcvA17 SER 3 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 2dcvA17 SER 3 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 2dcvA17 CYS 4 H -0.02 0.18 0.13 -0.55 8.50 8.24 2dcvA17 CYS 4 HA 0.02 0.25 0.69 -0.75 4.58 4.78 2dcvA17 CYS 4 HB2 0.03 -0.04 -0.17 -0.04 2.97 2.75 2dcvA17 CYS 4 HB3 0.03 0.10 -0.24 -0.04 2.97 2.82 2dcvA17 LEU 5 H 0.03 0.23 0.05 -0.55 8.37 8.13 2dcvA17 LEU 5 HA 0.04 0.15 0.80 -0.75 4.35 4.58 2dcvA17 LEU 5 HB2 0.03 -0.04 0.07 -0.04 1.64 1.65 2dcvA17 LEU 5 HB3 0.03 0.03 -0.10 -0.04 1.64 1.56 2dcvA17 LEU 5 HG 0.03 -0.02 -0.16 -0.04 1.64 1.44 2dcvA17 LEU 5 HD13 0.03 0.05 -0.12 -0.04 0.93 0.85 2dcvA17 LEU 5 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2dcvA17 PHE 6 H 0.10 0.19 0.11 -0.55 8.34 8.19 2dcvA17 PHE 6 HA -0.40 0.13 0.73 -0.75 4.62 4.33 2dcvA17 PHE 6 HB2 -0.15 0.02 -0.01 -0.04 3.15 2.97 2dcvA17 PHE 6 HB3 -0.09 0.14 -0.04 -0.04 3.06 3.03 2dcvA17 PHE 6 HD2 -0.36 0.06 -0.02 -0.04 7.28 6.91 2dcvA17 PHE 6 HE2 -0.22 0.03 -0.01 -0.04 7.38 7.15 2dcvA17 PHE 6 HZ 0.05 0.02 0.00 -0.04 7.32 7.35 2dcvA17 ARG 7 H -1.23 0.09 0.06 -0.55 8.46 6.83 2dcvA17 ARG 7 HA -0.08 0.13 0.30 -0.75 4.34 3.93 2dcvA17 ARG 7 HB2 -0.12 0.06 0.05 -0.04 1.90 1.84 2dcvA17 ARG 7 HB3 -0.12 -0.07 0.12 -0.04 1.80 1.69 2dcvA17 ARG 7 HG2 -0.55 0.01 0.07 -0.04 1.67 1.16 2dcvA17 ARG 7 HG3 -0.64 -0.08 0.13 -0.04 1.67 1.04 2dcvA17 ARG 7 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 2dcvA17 ARG 7 HD3 -0.05 0.05 -0.11 -0.04 3.22 3.07 2dcvA17 GLY 8 H -0.04 0.48 0.36 -0.55 8.43 8.68 2dcvA17 GLY 8 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 2dcvA17 GLY 8 HA3 0.01 0.09 0.61 -0.51 4.01 4.20 2dcvA17 ALA 9 H 0.01 0.08 0.15 -0.55 8.40 8.09 2dcvA17 ALA 9 HA 0.03 0.21 0.89 -0.75 4.34 4.71 2dcvA17 ALA 9 HB3 0.04 -0.00 0.03 -0.04 1.41 1.43 2dcvA17 ARG 10 H 0.04 0.14 0.17 -0.55 8.46 8.26 2dcvA17 ARG 10 HA 0.06 0.29 0.89 -0.75 4.34 4.84 2dcvA17 ARG 10 HB2 0.05 -0.02 0.15 -0.04 1.90 2.05 2dcvA17 ARG 10 HB3 0.12 -0.02 -0.03 -0.04 1.80 1.82 2dcvA17 ARG 10 HG2 0.10 0.03 0.04 -0.04 1.67 1.79 2dcvA17 ARG 10 HG3 0.05 0.03 -0.02 -0.04 1.67 1.68 2dcvA17 ARG 10 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2dcvA17 ARG 10 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2dcvA17 CYS 11 H 0.08 0.53 0.06 -0.55 8.50 8.62 2dcvA17 CYS 11 HA 0.02 0.05 0.55 -0.75 4.58 4.46 2dcvA17 CYS 11 HB2 -0.02 0.12 -0.15 -0.04 2.97 2.88 2dcvA17 CYS 11 HB3 0.02 0.10 -0.25 -0.04 2.97 2.79 2dcvA17 ARG 12 H -0.20 0.13 0.09 -0.55 8.46 7.94 2dcvA17 ARG 12 HA -0.37 0.03 0.88 -0.75 4.34 4.13 2dcvA17 ARG 12 HB2 -0.84 0.02 0.27 -0.04 1.90 1.31 2dcvA17 ARG 12 HB3 -2.34 -0.00 0.19 -0.04 1.80 -0.39 2dcvA17 ARG 12 HG2 -0.80 0.01 0.00 -0.04 1.67 0.84 2dcvA17 ARG 12 HG3 -0.36 -0.07 -0.00 -0.04 1.67 1.20 2dcvA17 ARG 12 HD2 -0.19 -0.01 -0.48 -0.04 3.22 2.51 2dcvA17 ARG 12 HD3 -0.56 0.05 -0.04 -0.04 3.22 2.63 2dcvA17 VAL 13 H -0.49 0.32 0.13 -0.55 8.24 7.65 2dcvA17 VAL 13 HA -0.26 0.13 0.40 -0.75 4.13 3.64 2dcvA17 VAL 13 HB -0.56 0.05 -0.00 -0.04 2.12 1.56 2dcvA17 VAL 13 HG13 -0.29 0.00 -0.04 -0.04 0.97 0.61 2dcvA17 VAL 13 HG23 -1.62 0.01 0.12 -0.04 0.95 -0.57 2dcvA17 TYR 14 H -0.62 0.06 -0.02 -0.55 8.29 7.17 2dcvA17 TYR 14 HA -0.06 0.22 0.65 -0.75 4.56 4.61 2dcvA17 TYR 14 HB2 -0.08 -0.03 0.07 -0.04 3.06 2.97 2dcvA17 TYR 14 HB3 -0.05 0.04 0.16 -0.04 2.98 3.09 2dcvA17 TYR 14 HD2 -0.06 0.05 -0.02 -0.04 7.15 7.08 2dcvA17 TYR 14 HE2 -0.03 0.02 0.00 -0.04 6.85 6.80 2dcvA17 SER 15 H -0.14 0.15 -0.99 -0.55 8.46 6.92 2dcvA17 SER 15 HA -0.04 -0.03 0.30 -0.75 4.49 3.96 2dcvA17 SER 15 HB2 -0.13 0.17 0.03 -0.04 3.95 3.98 2dcvA17 SER 15 HB3 -0.04 0.22 -0.13 -0.04 3.93 3.95 2dcvA17 GLY 16 H 0.01 -0.01 0.08 -0.55 8.43 7.96 2dcvA17 GLY 16 HA2 0.02 0.12 0.44 -0.51 4.01 4.08 2dcvA17 GLY 16 HA3 0.02 -0.11 0.43 -0.51 4.01 3.84 2dcvA17 ARG 17 H 0.02 0.01 0.13 -0.55 8.46 8.06 2dcvA17 ARG 17 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2dcvA17 ARG 17 HB2 0.02 -0.07 0.17 -0.04 1.90 1.98 2dcvA17 ARG 17 HB3 0.03 0.18 0.00 -0.04 1.80 1.97 2dcvA17 ARG 17 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 2dcvA17 ARG 17 HG3 0.02 -0.01 0.10 -0.04 1.67 1.74 2dcvA17 ARG 17 HD2 0.03 -0.02 0.04 -0.04 3.22 3.22 2dcvA17 ARG 17 HD3 0.03 -0.00 0.06 -0.04 3.22 3.26 2dcvA17 SER 18 H 0.02 0.01 0.14 -0.55 8.46 8.09 2dcvA17 SER 18 HA 0.02 0.13 0.42 -0.75 4.49 4.30 2dcvA17 SER 18 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 2dcvA17 SER 18 HB3 0.03 -0.09 0.22 -0.04 3.93 4.05 2dcvA17 CYS 19 H 0.05 0.08 0.12 -0.55 8.50 8.19 2dcvA17 CYS 19 HA 0.04 -0.02 0.51 -0.75 4.58 4.36 2dcvA17 CYS 19 HB2 0.08 0.17 -0.17 -0.04 2.97 3.00 2dcvA17 CYS 19 HB3 0.10 -0.03 -0.06 -0.04 2.97 2.94 2dcvA17 CYS 20 H 0.03 0.61 0.19 -0.55 8.50 8.78 2dcvA17 CYS 20 HA 0.06 0.04 0.30 -0.75 4.58 4.23 2dcvA17 CYS 20 HB2 -0.24 0.03 -0.03 -0.04 2.97 2.69 2dcvA17 CYS 20 HB3 0.01 -0.04 0.02 -0.04 2.97 2.92 2dcvA17 PHE 21 H 0.22 0.10 0.08 -0.55 8.34 8.19 2dcvA17 PHE 21 HA 0.09 0.06 0.46 -0.75 4.62 4.48 2dcvA17 PHE 21 HB2 0.04 0.01 0.13 -0.04 3.15 3.29 2dcvA17 PHE 21 HB3 0.08 -0.00 0.13 -0.04 3.06 3.23 2dcvA17 PHE 21 HD2 0.06 0.00 -0.11 -0.04 7.28 7.19 2dcvA17 PHE 21 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 2dcvA17 PHE 21 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 2dcvA17 GLY 22 H -0.24 0.19 0.24 -0.55 8.43 8.07 2dcvA17 GLY 22 HA2 -0.08 0.04 0.33 -0.51 4.01 3.79 2dcvA17 GLY 22 HA3 0.11 0.11 0.58 -0.51 4.01 4.30 2dcvA17 TYR 23 H 0.17 0.47 -0.07 -0.55 8.29 8.31 2dcvA17 TYR 23 HA -0.18 -0.03 0.98 -0.75 4.56 4.57 2dcvA17 TYR 23 HB2 -0.01 0.05 -0.16 -0.04 3.06 2.90 2dcvA17 TYR 23 HB3 -0.14 0.05 -0.20 -0.04 2.98 2.65 2dcvA17 TYR 23 HD2 -0.14 0.04 -0.67 -0.04 7.15 6.34 2dcvA17 TYR 23 HE2 -0.34 0.01 -0.03 -0.04 6.85 6.46 2dcvA17 TYR 24 H -0.50 0.74 0.25 -0.55 8.29 8.24 2dcvA17 TYR 24 HA 0.01 0.16 0.94 -0.75 4.56 4.92 2dcvA17 TYR 24 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.11 2dcvA17 TYR 24 HB3 -0.02 -0.00 -0.08 -0.04 2.98 2.83 2dcvA17 TYR 24 HD2 -0.04 -0.04 -0.40 -0.04 7.15 6.64 2dcvA17 TYR 24 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 2dcvA17 CYS 25 H 0.20 0.21 0.17 -0.55 8.50 8.54 2dcvA17 CYS 25 HA 0.09 0.16 1.08 -0.75 4.58 5.17 2dcvA17 CYS 25 HB2 0.04 -0.05 -0.19 -0.04 2.97 2.72 2dcvA17 CYS 25 HB3 0.03 0.02 -0.03 -0.04 2.97 2.94 2dcvA17 ARG 26 H 0.08 0.66 0.32 -0.55 8.46 8.96 2dcvA17 ARG 26 HA 0.01 0.16 0.93 -0.75 4.34 4.69 2dcvA17 ARG 26 HB2 0.10 0.01 0.05 -0.04 1.90 2.01 2dcvA17 ARG 26 HB3 0.03 0.10 0.03 -0.04 1.80 1.93 2dcvA17 ARG 26 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.61 2dcvA17 ARG 26 HG3 0.28 -0.05 -0.31 -0.04 1.67 1.54 2dcvA17 ARG 26 HD2 0.27 -0.02 -0.08 -0.04 3.22 3.36 2dcvA17 ARG 26 HD3 0.07 0.04 -0.03 -0.04 3.22 3.25 2dcvA17 ARG 27 H -0.04 0.13 0.09 -0.55 8.46 8.09 2dcvA17 ARG 27 HA -0.09 0.10 0.51 -0.75 4.34 4.10 2dcvA17 ARG 27 HB2 -0.07 0.03 -0.00 -0.04 1.90 1.81 2dcvA17 ARG 27 HB3 -0.14 -0.05 -0.05 -0.04 1.80 1.52 2dcvA17 ARG 27 HG2 -0.16 -0.01 -0.13 -0.04 1.67 1.32 2dcvA17 ARG 27 HG3 -0.12 0.02 -0.19 -0.04 1.67 1.34 2dcvA17 ARG 27 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 2dcvA17 ARG 27 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.05 2dcvA17 ASP 28 H -0.20 0.14 0.12 -0.55 8.40 7.92 2dcvA17 ASP 28 HA -0.01 0.10 0.49 -0.75 4.63 4.45 2dcvA17 ASP 28 HB2 -0.59 -0.09 0.26 -0.04 2.71 2.24 2dcvA17 ASP 28 HB3 -0.12 0.02 0.02 -0.04 2.70 2.59 2dcvA17 PHE 29 H -0.55 0.08 0.05 -0.55 8.34 7.36 2dcvA17 PHE 29 HA 0.00 0.18 0.45 -0.75 4.62 4.50 2dcvA17 PHE 29 HB2 0.01 0.08 -0.03 -0.04 3.15 3.17 2dcvA17 PHE 29 HB3 0.01 0.13 -0.05 -0.04 3.06 3.11 2dcvA17 PHE 29 HD2 0.01 0.12 -0.44 -0.04 7.28 6.93 2dcvA17 PHE 29 HE2 0.02 0.06 -0.09 -0.04 7.38 7.33 2dcvA17 PHE 29 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2dcvA17 PRO 30 HA 0.04 -0.02 0.37 -0.51 4.44 4.32 2dcvA17 PRO 30 HB2 0.09 0.05 0.19 -0.04 2.28 2.57 2dcvA17 PRO 30 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2dcvA17 PRO 30 HG2 0.06 0.06 0.09 -0.04 2.03 2.20 2dcvA17 PRO 30 HG3 0.05 0.04 0.08 -0.04 2.03 2.17 2dcvA17 PRO 30 HD2 0.18 0.13 0.15 -0.04 3.68 4.11 2dcvA17 PRO 30 HD3 0.12 0.16 0.15 -0.04 3.65 4.03 2dcvA17 GLY 31 H 0.00 0.03 0.34 -0.55 8.43 8.26 2dcvA17 GLY 31 HA2 0.03 0.00 0.36 -0.51 4.01 3.90 2dcvA17 GLY 31 HA3 0.10 0.19 0.89 -0.51 4.01 4.67 2dcvA17 SER 32 H -0.12 0.00 0.26 -0.55 8.46 8.06 2dcvA17 SER 32 HA -0.22 0.23 0.90 -0.75 4.49 4.66 2dcvA17 SER 32 HB2 -0.54 0.00 0.25 -0.04 3.95 3.62 2dcvA17 SER 32 HB3 -0.92 0.06 0.14 -0.04 3.93 3.17 2dcvA17 ILE 33 H -0.06 0.09 0.25 -0.55 8.25 7.98 2dcvA17 ILE 33 HA -0.07 0.21 0.98 -0.75 4.18 4.55 2dcvA17 ILE 33 HB 0.12 0.07 0.01 -0.04 1.89 2.04 2dcvA17 ILE 33 HG12 0.45 0.03 -0.02 -0.04 1.49 1.91 2dcvA17 ILE 33 HG13 0.14 -0.07 -0.05 -0.04 1.21 1.19 2dcvA17 ILE 33 HG23 0.23 0.00 0.08 -0.04 0.93 1.20 2dcvA17 ILE 33 HD13 0.16 0.01 0.06 -0.04 0.88 1.07 2dcvA17 PHE 34 H 0.10 0.05 0.26 -0.55 8.34 8.19 2dcvA17 PHE 34 HA -0.08 0.08 0.91 -0.75 4.62 4.77 2dcvA17 PHE 34 HB2 -0.04 -0.02 0.05 -0.04 3.15 3.09 2dcvA17 PHE 34 HB3 -0.04 0.11 -0.03 -0.04 3.06 3.06 2dcvA17 PHE 34 HD2 -0.02 -0.11 -0.30 -0.04 7.28 6.81 2dcvA17 PHE 34 HE2 0.01 0.02 -0.06 -0.04 7.38 7.30 2dcvA17 PHE 34 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 2dcvA17 GLY 35 H 0.01 0.54 0.14 -0.55 8.43 8.58 2dcvA17 GLY 35 HA2 -0.01 0.07 0.86 -0.51 4.01 4.43 2dcvA17 GLY 35 HA3 -0.03 0.30 0.54 -0.51 4.01 4.31 2dcvA17 THR 36 H 0.01 0.43 0.28 -0.55 8.28 8.46 2dcvA17 THR 36 HA 0.03 0.33 1.07 -0.75 4.39 5.06 2dcvA17 THR 36 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 2dcvA17 THR 36 HG23 0.01 0.04 0.07 -0.04 1.22 1.30 2dcvA17 CYS 37 H 0.01 0.42 0.25 -0.55 8.50 8.63 2dcvA17 CYS 37 HA -0.00 0.17 0.87 -0.75 4.58 4.86 2dcvA17 CYS 37 HB2 0.02 -0.01 -0.16 -0.04 2.97 2.77 2dcvA17 CYS 37 HB3 -0.00 0.02 -0.03 -0.04 2.97 2.92 2dcvA17 SER 38 H -0.21 0.94 0.40 -0.55 8.46 9.04 2dcvA17 SER 38 HA -0.21 0.05 0.98 -0.75 4.49 4.56 2dcvA17 SER 38 HB2 -0.27 0.00 -0.02 -0.04 3.95 3.62 2dcvA17 SER 38 HB3 -0.34 0.10 0.01 -0.04 3.93 3.65 2dcvA17 ARG 39 H -0.37 0.10 0.18 -0.55 8.46 7.82 2dcvA17 ARG 39 HA -1.32 0.06 0.52 -0.75 4.34 2.85 2dcvA17 ARG 39 HB2 -0.40 -0.01 0.12 -0.04 1.90 1.56 2dcvA17 ARG 39 HB3 -0.84 0.08 0.11 -0.04 1.80 1.11 2dcvA17 ARG 39 HG2 -0.40 0.04 0.06 -0.04 1.67 1.34 2dcvA17 ARG 39 HG3 -0.33 -0.10 0.13 -0.04 1.67 1.33 2dcvA17 ARG 39 HD2 -0.20 0.02 0.07 -0.04 3.22 3.07 2dcvA17 ARG 39 HD3 -0.14 0.03 0.05 -0.04 3.22 3.13 2dcvA17 ARG 40 H -0.56 0.81 0.48 -0.55 8.46 8.63 2dcvA17 ARG 40 HA 0.19 0.17 0.69 -0.75 4.34 4.63 2dcvA17 ARG 40 HB2 0.11 -0.11 -0.24 -0.04 1.90 1.62 2dcvA17 ARG 40 HB3 -0.03 0.02 -0.05 -0.04 1.80 1.71 2dcvA17 ARG 40 HG2 0.13 0.03 0.04 -0.04 1.67 1.83 2dcvA17 ARG 40 HG3 0.26 -0.01 -0.05 -0.04 1.67 1.84 2dcvA17 ARG 40 HD2 0.04 -0.00 -0.06 -0.04 3.22 3.15 2dcvA17 ARG 40 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.13 2dcvA17 ASN 41 H -0.14 0.20 -0.57 -0.55 8.53 7.47 2dcvA17 ASN 41 HA 0.02 0.14 0.73 -0.75 4.76 4.89 2dcvA17 ASN 41 HB2 -0.14 -0.03 0.00 -0.04 2.88 2.66 2dcvA17 ASN 41 HB3 -0.07 0.03 -0.09 -0.04 2.79 2.63 2dcvA17 ASN 41 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 2dcvA17 ASN 41 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 2dcvA17 PHE 42 H 0.12 0.10 0.06 -0.55 8.34 8.06 2dcvA17 PHE 42 HA -0.01 0.23 0.58 -0.75 4.62 4.67 2dcvA17 PHE 42 HB2 -0.01 0.04 -0.25 -0.04 3.15 2.90 2dcvA17 PHE 42 HB3 -0.01 -0.00 0.03 -0.04 3.06 3.04 2dcvA17 PHE 42 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.20 2dcvA17 PHE 42 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 2dcvA17 PHE 42 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25