============================================================================= 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 16.033 -2.991 10.013 -99.200 -91.000 PHE 6 1.000 2.840 -10.944 3.393 -99.200 -91.000 TYR 14 0.840 5.609 11.515 -2.746 -99.200 -91.000 PHE 21 1.000 7.496 -10.819 -7.843 -99.200 -91.000 TYR 23 0.840 0.612 -9.386 -0.601 -99.200 -91.000 TYR 24 0.840 -3.699 -2.889 -3.849 -99.200 -91.000 PHE 29 1.000 -7.321 11.229 3.477 -99.200 -91.000 PHE 34 1.000 4.592 8.225 5.083 -99.200 -91.000 PHE 42 1.000 -3.275 -12.040 -8.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA17 TYR 1 HA -0.01 -0.01 0.17 -0.75 4.56 3.96 2dcwA17 TYR 1 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.04 2dcwA17 TYR 1 HB3 -0.01 -0.02 -0.06 -0.04 2.98 2.85 2dcwA17 TYR 1 HD2 -0.00 0.01 0.01 -0.04 7.15 7.13 2dcwA17 TYR 1 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 2dcwA17 ILE 2 H 0.10 0.08 0.09 -0.55 8.25 7.98 2dcwA17 ILE 2 HA 0.08 0.17 0.87 -0.75 4.18 4.55 2dcwA17 ILE 2 HB 0.02 -0.09 0.14 -0.04 1.89 1.91 2dcwA17 ILE 2 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 2dcwA17 ILE 2 HG13 0.04 0.04 -0.20 -0.04 1.21 1.05 2dcwA17 ILE 2 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.86 2dcwA17 ILE 2 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 2dcwA17 THR 3 H 0.01 -0.03 0.11 -0.55 8.28 7.82 2dcwA17 THR 3 HA -0.01 0.04 0.35 -0.75 4.39 4.01 2dcwA17 THR 3 HB -0.06 0.05 0.13 -0.04 4.32 4.39 2dcwA17 THR 3 HG23 -0.09 0.00 0.06 -0.04 1.22 1.15 2dcwA17 CYS 4 H -0.01 0.02 0.08 -0.55 8.50 8.05 2dcwA17 CYS 4 HA 0.01 0.29 0.73 -0.75 4.58 4.86 2dcwA17 CYS 4 HB2 0.04 0.01 -0.03 -0.04 2.97 2.95 2dcwA17 CYS 4 HB3 0.05 0.07 -0.04 -0.04 2.97 3.00 2dcwA17 LEU 5 H 0.00 0.22 -0.00 -0.55 8.37 8.05 2dcwA17 LEU 5 HA -0.02 0.06 0.33 -0.75 4.35 3.97 2dcwA17 LEU 5 HB2 -0.02 0.03 0.05 -0.04 1.64 1.67 2dcwA17 LEU 5 HB3 -0.05 -0.02 -0.09 -0.04 1.64 1.43 2dcwA17 LEU 5 HG -0.04 0.02 -0.07 -0.04 1.64 1.51 2dcwA17 LEU 5 HD13 -0.06 0.02 -0.15 -0.04 0.93 0.70 2dcwA17 LEU 5 HD23 -0.07 0.04 -0.28 -0.04 0.89 0.54 2dcwA17 PHE 6 H 0.05 0.19 0.20 -0.55 8.34 8.22 2dcwA17 PHE 6 HA -0.46 0.09 0.64 -0.75 4.62 4.13 2dcwA17 PHE 6 HB2 -0.15 0.08 0.04 -0.04 3.15 3.08 2dcwA17 PHE 6 HB3 -0.17 0.09 -0.05 -0.04 3.06 2.89 2dcwA17 PHE 6 HD2 -0.24 0.05 -0.02 -0.04 7.28 7.02 2dcwA17 PHE 6 HE2 0.02 0.03 -0.00 -0.04 7.38 7.38 2dcwA17 PHE 6 HZ 0.05 0.01 0.01 -0.04 7.32 7.35 2dcwA17 ARG 7 H -1.98 0.09 0.06 -0.55 8.46 6.09 2dcwA17 ARG 7 HA -0.41 0.15 0.36 -0.75 4.34 3.69 2dcwA17 ARG 7 HB2 -0.27 0.04 0.04 -0.04 1.90 1.67 2dcwA17 ARG 7 HB3 -0.39 -0.04 0.11 -0.04 1.80 1.43 2dcwA17 ARG 7 HG2 -1.65 -0.00 0.09 -0.04 1.67 0.07 2dcwA17 ARG 7 HG3 -0.86 -0.01 0.13 -0.04 1.67 0.89 2dcwA17 ARG 7 HD2 -0.14 0.00 0.02 -0.04 3.22 3.07 2dcwA17 ARG 7 HD3 -0.16 0.03 -0.01 -0.04 3.22 3.04 2dcwA17 GLY 8 H -0.17 0.48 0.38 -0.55 8.43 8.58 2dcwA17 GLY 8 HA2 -0.07 -0.00 0.38 -0.51 4.01 3.80 2dcwA17 GLY 8 HA3 -0.07 0.11 0.69 -0.51 4.01 4.23 2dcwA17 ALA 9 H -0.11 0.11 0.20 -0.55 8.40 8.05 2dcwA17 ALA 9 HA -0.03 0.20 0.90 -0.75 4.34 4.66 2dcwA17 ALA 9 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.32 2dcwA17 ARG 10 H -0.04 0.16 0.14 -0.55 8.46 8.17 2dcwA17 ARG 10 HA -0.04 0.24 0.83 -0.75 4.34 4.62 2dcwA17 ARG 10 HB2 -0.02 -0.01 0.19 -0.04 1.90 2.01 2dcwA17 ARG 10 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 2dcwA17 ARG 10 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 2dcwA17 ARG 10 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.52 2dcwA17 ARG 10 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 2dcwA17 ARG 10 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 2dcwA17 CYS 11 H -0.10 0.52 0.16 -0.55 8.50 8.54 2dcwA17 CYS 11 HA -0.21 0.14 0.84 -0.75 4.58 4.60 2dcwA17 CYS 11 HB2 -0.12 0.10 -0.13 -0.04 2.97 2.78 2dcwA17 CYS 11 HB3 -0.10 0.01 -0.29 -0.04 2.97 2.55 2dcwA17 ARG 12 H -0.41 0.16 0.09 -0.55 8.46 7.75 2dcwA17 ARG 12 HA -0.44 0.07 0.94 -0.75 4.34 4.15 2dcwA17 ARG 12 HB2 -0.60 0.03 0.02 -0.04 1.90 1.31 2dcwA17 ARG 12 HB3 -2.57 0.01 -0.02 -0.04 1.80 -0.83 2dcwA17 ARG 12 HG2 -0.29 -0.06 -0.22 -0.04 1.67 1.07 2dcwA17 ARG 12 HG3 -0.19 0.04 -0.22 -0.04 1.67 1.26 2dcwA17 ARG 12 HD2 -0.69 0.03 -0.05 -0.04 3.22 2.46 2dcwA17 ARG 12 HD3 -0.44 -0.04 0.04 -0.04 3.22 2.74 2dcwA17 VAL 13 H -0.27 0.65 0.29 -0.55 8.24 8.36 2dcwA17 VAL 13 HA -0.20 0.08 0.34 -0.75 4.13 3.59 2dcwA17 VAL 13 HB -0.49 0.02 0.01 -0.04 2.12 1.62 2dcwA17 VAL 13 HG13 -0.19 0.03 0.03 -0.04 0.97 0.79 2dcwA17 VAL 13 HG23 -1.42 -0.02 0.15 -0.04 0.95 -0.38 2dcwA17 TYR 14 H -0.47 0.04 -0.14 -0.55 8.29 7.16 2dcwA17 TYR 14 HA -0.02 0.22 0.64 -0.75 4.56 4.65 2dcwA17 TYR 14 HB2 0.02 -0.04 0.05 -0.04 3.06 3.04 2dcwA17 TYR 14 HB3 0.01 0.04 0.14 -0.04 2.98 3.13 2dcwA17 TYR 14 HD2 0.04 0.04 -0.05 -0.04 7.15 7.14 2dcwA17 TYR 14 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 2dcwA17 SER 15 H -0.10 0.36 -0.88 -0.55 8.46 7.29 2dcwA17 SER 15 HA -0.07 -0.05 0.33 -0.75 4.49 3.95 2dcwA17 SER 15 HB2 -0.10 -0.08 0.07 -0.04 3.95 3.80 2dcwA17 SER 15 HB3 -0.21 -0.36 0.14 -0.04 3.93 3.46 2dcwA17 GLY 16 H -0.04 -0.01 0.09 -0.55 8.43 7.92 2dcwA17 GLY 16 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 2dcwA17 GLY 16 HA3 -0.01 -0.10 0.43 -0.51 4.01 3.82 2dcwA17 ARG 17 H -0.01 0.02 0.11 -0.55 8.46 8.03 2dcwA17 ARG 17 HA -0.00 0.05 0.40 -0.75 4.34 4.04 2dcwA17 ARG 17 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 2dcwA17 ARG 17 HB3 0.00 0.13 -0.00 -0.04 1.80 1.89 2dcwA17 ARG 17 HG2 0.00 -0.01 0.09 -0.04 1.67 1.71 2dcwA17 ARG 17 HG3 0.01 -0.00 0.10 -0.04 1.67 1.73 2dcwA17 ARG 17 HD2 0.02 0.02 0.01 -0.04 3.22 3.24 2dcwA17 ARG 17 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2dcwA17 SER 18 H -0.01 0.01 0.13 -0.55 8.46 8.05 2dcwA17 SER 18 HA -0.01 0.12 0.39 -0.75 4.49 4.23 2dcwA17 SER 18 HB2 -0.04 0.07 0.06 -0.04 3.95 4.00 2dcwA17 SER 18 HB3 -0.01 -0.08 0.17 -0.04 3.93 3.97 2dcwA17 CYS 19 H 0.01 0.03 0.07 -0.55 8.50 8.07 2dcwA17 CYS 19 HA 0.00 0.03 0.36 -0.75 4.58 4.22 2dcwA17 CYS 19 HB2 0.05 0.04 -0.21 -0.04 2.97 2.81 2dcwA17 CYS 19 HB3 0.07 0.00 -0.16 -0.04 2.97 2.85 2dcwA17 CYS 20 H 0.06 0.43 0.06 -0.55 8.50 8.51 2dcwA17 CYS 20 HA 0.15 0.06 0.32 -0.75 4.58 4.37 2dcwA17 CYS 20 HB2 0.26 0.01 -0.12 -0.04 2.97 3.08 2dcwA17 CYS 20 HB3 0.29 -0.05 0.01 -0.04 2.97 3.18 2dcwA17 PHE 21 H 0.42 0.09 0.09 -0.55 8.34 8.39 2dcwA17 PHE 21 HA 0.08 0.05 0.44 -0.75 4.62 4.44 2dcwA17 PHE 21 HB2 0.08 -0.02 0.17 -0.04 3.15 3.34 2dcwA17 PHE 21 HB3 0.05 0.03 0.00 -0.04 3.06 3.10 2dcwA17 PHE 21 HD2 0.05 -0.02 0.02 -0.04 7.28 7.29 2dcwA17 PHE 21 HE2 0.04 0.01 -0.00 -0.04 7.38 7.38 2dcwA17 PHE 21 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 2dcwA17 GLY 22 H 0.02 0.17 0.24 -0.55 8.43 8.32 2dcwA17 GLY 22 HA2 -0.07 -0.01 0.32 -0.51 4.01 3.73 2dcwA17 GLY 22 HA3 -0.26 0.15 0.71 -0.51 4.01 4.10 2dcwA17 TYR 23 H 0.07 0.40 0.06 -0.55 8.29 8.27 2dcwA17 TYR 23 HA -0.13 0.05 0.81 -0.75 4.56 4.53 2dcwA17 TYR 23 HB2 -0.05 0.05 -0.19 -0.04 3.06 2.83 2dcwA17 TYR 23 HB3 -0.18 0.02 -0.22 -0.04 2.98 2.56 2dcwA17 TYR 23 HD2 -0.13 -0.03 -0.52 -0.04 7.15 6.43 2dcwA17 TYR 23 HE2 -0.09 0.00 -0.03 -0.04 6.85 6.69 2dcwA17 TYR 24 H -0.32 0.86 0.27 -0.55 8.29 8.55 2dcwA17 TYR 24 HA 0.02 0.15 0.89 -0.75 4.56 4.87 2dcwA17 TYR 24 HB2 -0.00 -0.00 0.05 -0.04 3.06 3.06 2dcwA17 TYR 24 HB3 0.01 -0.02 -0.14 -0.04 2.98 2.79 2dcwA17 TYR 24 HD2 0.00 -0.09 -0.44 -0.04 7.15 6.59 2dcwA17 TYR 24 HE2 0.00 0.04 -0.11 -0.04 6.85 6.74 2dcwA17 CYS 25 H 0.18 0.20 0.12 -0.55 8.50 8.45 2dcwA17 CYS 25 HA 0.03 0.20 0.98 -0.75 4.58 5.03 2dcwA17 CYS 25 HB2 -0.02 -0.04 -0.17 -0.04 2.97 2.71 2dcwA17 CYS 25 HB3 0.00 0.02 0.04 -0.04 2.97 2.99 2dcwA17 ARG 26 H 0.09 0.56 0.25 -0.55 8.46 8.82 2dcwA17 ARG 26 HA 0.03 0.13 0.93 -0.75 4.34 4.68 2dcwA17 ARG 26 HB2 0.21 0.02 0.08 -0.04 1.90 2.17 2dcwA17 ARG 26 HB3 0.05 0.11 0.00 -0.04 1.80 1.93 2dcwA17 ARG 26 HG2 -0.04 0.01 -0.03 -0.04 1.67 1.58 2dcwA17 ARG 26 HG3 0.13 -0.08 -0.31 -0.04 1.67 1.37 2dcwA17 ARG 26 HD2 0.17 0.01 -0.06 -0.04 3.22 3.30 2dcwA17 ARG 26 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.12 2dcwA17 ARG 27 H -0.03 0.10 0.04 -0.55 8.46 8.01 2dcwA17 ARG 27 HA -0.08 0.10 0.31 -0.75 4.34 3.92 2dcwA17 ARG 27 HB2 -0.13 -0.13 -0.05 -0.04 1.90 1.54 2dcwA17 ARG 27 HB3 -0.09 0.06 -0.11 -0.04 1.80 1.62 2dcwA17 ARG 27 HG2 -0.04 -0.02 -0.11 -0.04 1.67 1.46 2dcwA17 ARG 27 HG3 -0.07 -0.05 -0.35 -0.04 1.67 1.16 2dcwA17 ARG 27 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 2dcwA17 ARG 27 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.10 2dcwA17 ASP 28 H -0.25 0.15 0.15 -0.55 8.40 7.90 2dcwA17 ASP 28 HA -0.11 0.15 0.58 -0.75 4.63 4.50 2dcwA17 ASP 28 HB2 -0.81 -0.08 0.23 -0.04 2.71 2.01 2dcwA17 ASP 28 HB3 -0.54 0.03 0.01 -0.04 2.70 2.16 2dcwA17 PHE 29 H -0.54 0.06 0.12 -0.55 8.34 7.42 2dcwA17 PHE 29 HA 0.01 0.20 0.47 -0.75 4.62 4.54 2dcwA17 PHE 29 HB2 0.01 0.08 -0.02 -0.04 3.15 3.18 2dcwA17 PHE 29 HB3 0.01 0.14 -0.02 -0.04 3.06 3.15 2dcwA17 PHE 29 HD2 0.01 0.06 -0.35 -0.04 7.28 6.95 2dcwA17 PHE 29 HE2 0.01 0.03 -0.10 -0.04 7.38 7.28 2dcwA17 PHE 29 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2dcwA17 PRO 30 HA 0.08 0.02 0.39 -0.51 4.44 4.41 2dcwA17 PRO 30 HB2 0.06 0.05 0.16 -0.04 2.28 2.52 2dcwA17 PRO 30 HB3 0.05 0.04 0.12 -0.04 2.02 2.19 2dcwA17 PRO 30 HG2 0.07 0.04 0.12 -0.04 2.03 2.23 2dcwA17 PRO 30 HG3 0.05 0.06 0.10 -0.04 2.03 2.21 2dcwA17 PRO 30 HD2 0.19 0.12 0.21 -0.04 3.68 4.16 2dcwA17 PRO 30 HD3 0.10 0.15 0.13 -0.04 3.65 3.99 2dcwA17 GLY 31 H 0.08 0.17 0.37 -0.55 8.43 8.50 2dcwA17 GLY 31 HA2 0.09 0.00 0.38 -0.51 4.01 3.97 2dcwA17 GLY 31 HA3 0.16 0.17 0.83 -0.51 4.01 4.66 2dcwA17 SER 32 H 0.07 0.59 0.23 -0.55 8.46 8.80 2dcwA17 SER 32 HA -0.00 0.10 0.50 -0.75 4.49 4.33 2dcwA17 SER 32 HB2 -0.82 0.01 0.25 -0.04 3.95 3.35 2dcwA17 SER 32 HB3 -0.28 -0.06 0.10 -0.04 3.93 3.65 2dcwA17 ILE 33 H -0.04 0.03 0.25 -0.55 8.25 7.94 2dcwA17 ILE 33 HA -0.04 0.25 1.00 -0.75 4.18 4.64 2dcwA17 ILE 33 HB 0.06 0.10 0.01 -0.04 1.89 2.03 2dcwA17 ILE 33 HG12 0.42 -0.08 -0.14 -0.04 1.49 1.65 2dcwA17 ILE 33 HG13 0.06 0.01 0.10 -0.04 1.21 1.34 2dcwA17 ILE 33 HG23 -0.04 0.01 0.10 -0.04 0.93 0.95 2dcwA17 ILE 33 HD13 0.21 0.02 -0.00 -0.04 0.88 1.07 2dcwA17 PHE 34 H 0.13 0.02 0.25 -0.55 8.34 8.19 2dcwA17 PHE 34 HA -0.10 0.08 0.95 -0.75 4.62 4.79 2dcwA17 PHE 34 HB2 -0.07 -0.03 0.12 -0.04 3.15 3.13 2dcwA17 PHE 34 HB3 -0.06 0.14 -0.01 -0.04 3.06 3.08 2dcwA17 PHE 34 HD2 -0.05 -0.08 -0.35 -0.04 7.28 6.77 2dcwA17 PHE 34 HE2 -0.00 0.03 -0.07 -0.04 7.38 7.30 2dcwA17 PHE 34 HZ 0.00 0.04 -0.05 -0.04 7.32 7.27 2dcwA17 GLY 35 H -0.08 0.56 0.22 -0.55 8.43 8.58 2dcwA17 GLY 35 HA2 -0.04 0.05 0.67 -0.51 4.01 4.18 2dcwA17 GLY 35 HA3 -0.06 0.18 0.38 -0.51 4.01 4.00 2dcwA17 THR 36 H -0.03 0.56 0.31 -0.55 8.28 8.56 2dcwA17 THR 36 HA -0.05 0.25 1.09 -0.75 4.39 4.92 2dcwA17 THR 36 HB -0.03 -0.01 0.00 -0.04 4.32 4.24 2dcwA17 THR 36 HG23 -0.05 0.04 0.05 -0.04 1.22 1.22 2dcwA17 CYS 37 H -0.09 0.38 0.28 -0.55 8.50 8.53 2dcwA17 CYS 37 HA -0.11 0.23 1.01 -0.75 4.58 4.97 2dcwA17 CYS 37 HB2 -0.09 -0.04 -0.10 -0.04 2.97 2.70 2dcwA17 CYS 37 HB3 -0.15 -0.00 -0.02 -0.04 2.97 2.75 2dcwA17 SER 38 H -0.47 0.67 0.39 -0.55 8.46 8.50 2dcwA17 SER 38 HA -0.20 0.07 0.97 -0.75 4.49 4.57 2dcwA17 SER 38 HB2 -0.62 0.03 -0.00 -0.04 3.95 3.32 2dcwA17 SER 38 HB3 -0.17 0.01 0.10 -0.04 3.93 3.82 2dcwA17 ARG 39 H -0.10 0.09 0.19 -0.55 8.46 8.08 2dcwA17 ARG 39 HA -0.36 0.10 0.65 -0.75 4.34 3.98 2dcwA17 ARG 39 HB2 -0.33 0.13 0.14 -0.04 1.90 1.80 2dcwA17 ARG 39 HB3 -0.33 -0.03 0.18 -0.04 1.80 1.57 2dcwA17 ARG 39 HG2 -0.05 -0.03 0.11 -0.04 1.67 1.66 2dcwA17 ARG 39 HG3 -0.08 -0.09 0.16 -0.04 1.67 1.61 2dcwA17 ARG 39 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.10 2dcwA17 ARG 39 HD3 -0.10 0.14 -0.01 -0.04 3.22 3.20 2dcwA17 ARG 40 H -0.16 0.38 0.12 -0.55 8.46 8.25 2dcwA17 ARG 40 HA 0.50 0.09 0.38 -0.75 4.34 4.56 2dcwA17 ARG 40 HB2 0.22 0.01 -0.05 -0.04 1.90 2.04 2dcwA17 ARG 40 HB3 0.34 0.03 -0.11 -0.04 1.80 2.01 2dcwA17 ARG 40 HG2 0.31 0.02 -0.07 -0.04 1.67 1.89 2dcwA17 ARG 40 HG3 0.26 -0.03 -0.28 -0.04 1.67 1.58 2dcwA17 ARG 40 HD2 0.14 -0.01 -0.10 -0.04 3.22 3.21 2dcwA17 ARG 40 HD3 0.26 0.00 -0.08 -0.04 3.22 3.35 2dcwA17 ASN 41 H 0.17 0.12 0.06 -0.55 8.53 8.34 2dcwA17 ASN 41 HA 0.13 0.13 0.69 -0.75 4.76 4.96 2dcwA17 ASN 41 HB2 0.05 -0.05 0.17 -0.04 2.88 3.01 2dcwA17 ASN 41 HB3 0.04 0.06 0.09 -0.04 2.79 2.94 2dcwA17 ASN 41 HD21 0.06 0.07 -0.01 -0.04 7.03 7.11 2dcwA17 ASN 41 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.71 2dcwA17 PHE 42 H 0.27 0.23 0.01 -0.55 8.34 8.30 2dcwA17 PHE 42 HA -0.01 0.19 0.51 -0.75 4.62 4.55 2dcwA17 PHE 42 HB2 -0.02 0.05 0.05 -0.04 3.15 3.19 2dcwA17 PHE 42 HB3 -0.01 0.01 0.04 -0.04 3.06 3.06 2dcwA17 PHE 42 HD2 -0.01 -0.05 -0.29 -0.04 7.28 6.89 2dcwA17 PHE 42 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.24 2dcwA17 PHE 42 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23