============================================================================= 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 6.736 -5.205 8.053 -99.200 -91.000 PHE 6 1.000 2.954 -11.048 3.813 -99.200 -91.000 TYR 14 0.840 5.496 11.950 -2.121 -99.200 -91.000 PHE 21 1.000 6.120 -13.188 -3.637 -99.200 -91.000 TYR 23 0.840 -0.447 -9.405 -0.553 -99.200 -91.000 TYR 24 0.840 -2.837 -2.602 -4.899 -99.200 -91.000 PHE 29 1.000 -7.281 11.294 3.242 -99.200 -91.000 PHE 34 1.000 4.541 8.193 5.350 -99.200 -91.000 PHE 42 1.000 -13.409 -5.570 -9.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA18 TYR 1 HA -0.01 0.02 0.20 -0.75 4.56 4.01 2dcwA18 TYR 1 HB2 -0.01 0.00 0.13 -0.04 3.06 3.15 2dcwA18 TYR 1 HB3 0.00 0.01 0.00 -0.04 2.98 2.95 2dcwA18 TYR 1 HD2 0.01 0.01 0.06 -0.04 7.15 7.19 2dcwA18 TYR 1 HE2 0.03 -0.02 0.02 -0.04 6.85 6.83 2dcwA18 ILE 2 H 0.05 -0.02 0.13 -0.55 8.25 7.86 2dcwA18 ILE 2 HA 0.04 0.25 0.95 -0.75 4.18 4.66 2dcwA18 ILE 2 HB -0.01 0.06 -0.05 -0.04 1.89 1.85 2dcwA18 ILE 2 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.38 2dcwA18 ILE 2 HG13 0.02 0.01 -0.10 -0.04 1.21 1.09 2dcwA18 ILE 2 HG23 -0.01 -0.02 0.05 -0.04 0.93 0.92 2dcwA18 ILE 2 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 2dcwA18 THR 3 H 0.04 -0.11 0.20 -0.55 8.28 7.86 2dcwA18 THR 3 HA 0.04 0.24 0.86 -0.75 4.39 4.77 2dcwA18 THR 3 HB 0.05 0.02 -0.03 -0.04 4.32 4.32 2dcwA18 THR 3 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 2dcwA18 CYS 4 H 0.04 -0.08 0.18 -0.55 8.50 8.10 2dcwA18 CYS 4 HA 0.05 0.35 0.83 -0.75 4.58 5.06 2dcwA18 CYS 4 HB2 0.05 0.03 -0.21 -0.04 2.97 2.79 2dcwA18 CYS 4 HB3 0.07 0.06 -0.12 -0.04 2.97 2.94 2dcwA18 LEU 5 H 0.05 0.23 0.07 -0.55 8.37 8.17 2dcwA18 LEU 5 HA 0.18 0.17 0.73 -0.75 4.35 4.67 2dcwA18 LEU 5 HB2 0.03 -0.08 0.01 -0.04 1.64 1.57 2dcwA18 LEU 5 HB3 0.04 0.06 -0.13 -0.04 1.64 1.57 2dcwA18 LEU 5 HG 0.02 0.01 -0.22 -0.04 1.64 1.41 2dcwA18 LEU 5 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.73 2dcwA18 LEU 5 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 2dcwA18 PHE 6 H 0.35 0.20 0.12 -0.55 8.34 8.46 2dcwA18 PHE 6 HA -0.28 0.10 0.72 -0.75 4.62 4.41 2dcwA18 PHE 6 HB2 -0.16 0.02 0.03 -0.04 3.15 3.00 2dcwA18 PHE 6 HB3 -0.16 0.14 -0.03 -0.04 3.06 2.97 2dcwA18 PHE 6 HD2 -0.28 0.05 -0.01 -0.04 7.28 7.00 2dcwA18 PHE 6 HE2 -0.23 0.02 -0.00 -0.04 7.38 7.12 2dcwA18 PHE 6 HZ -0.13 0.01 0.00 -0.04 7.32 7.16 2dcwA18 ARG 7 H -1.55 0.09 0.07 -0.55 8.46 6.52 2dcwA18 ARG 7 HA -0.21 0.10 0.30 -0.75 4.34 3.78 2dcwA18 ARG 7 HB2 -0.19 0.05 0.01 -0.04 1.90 1.74 2dcwA18 ARG 7 HB3 -0.35 -0.02 0.03 -0.04 1.80 1.42 2dcwA18 ARG 7 HG2 -1.30 0.00 0.05 -0.04 1.67 0.38 2dcwA18 ARG 7 HG3 -1.10 -0.05 0.10 -0.04 1.67 0.58 2dcwA18 ARG 7 HD2 -0.20 0.01 -0.01 -0.04 3.22 2.97 2dcwA18 ARG 7 HD3 -0.16 0.04 -0.09 -0.04 3.22 2.97 2dcwA18 GLY 8 H -0.05 0.38 0.31 -0.55 8.43 8.53 2dcwA18 GLY 8 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 2dcwA18 GLY 8 HA3 0.01 0.10 0.59 -0.51 4.01 4.19 2dcwA18 ALA 9 H 0.02 0.05 0.08 -0.55 8.40 8.01 2dcwA18 ALA 9 HA 0.10 0.22 0.88 -0.75 4.34 4.78 2dcwA18 ALA 9 HB3 0.10 0.03 -0.01 -0.04 1.41 1.49 2dcwA18 ARG 10 H -0.08 0.17 0.15 -0.55 8.46 8.15 2dcwA18 ARG 10 HA 0.01 0.30 0.99 -0.75 4.34 4.88 2dcwA18 ARG 10 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.95 2dcwA18 ARG 10 HB3 0.04 -0.03 0.06 -0.04 1.80 1.83 2dcwA18 ARG 10 HG2 0.10 0.15 0.08 -0.04 1.67 1.96 2dcwA18 ARG 10 HG3 0.02 0.00 -0.00 -0.04 1.67 1.65 2dcwA18 ARG 10 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2dcwA18 ARG 10 HD3 0.11 -0.04 -0.07 -0.04 3.22 3.19 2dcwA18 CYS 11 H -0.01 0.49 0.06 -0.55 8.50 8.50 2dcwA18 CYS 11 HA -0.07 0.16 0.81 -0.75 4.58 4.74 2dcwA18 CYS 11 HB2 -0.08 0.11 -0.10 -0.04 2.97 2.85 2dcwA18 CYS 11 HB3 -0.05 0.03 -0.29 -0.04 2.97 2.62 2dcwA18 ARG 12 H -0.25 0.16 0.11 -0.55 8.46 7.94 2dcwA18 ARG 12 HA -0.44 0.09 0.98 -0.75 4.34 4.21 2dcwA18 ARG 12 HB2 -0.82 0.07 0.25 -0.04 1.90 1.35 2dcwA18 ARG 12 HB3 -2.36 -0.01 0.08 -0.04 1.80 -0.53 2dcwA18 ARG 12 HG2 -0.32 -0.08 -0.09 -0.04 1.67 1.14 2dcwA18 ARG 12 HG3 -0.44 0.06 -0.11 -0.04 1.67 1.14 2dcwA18 ARG 12 HD2 -0.51 -0.02 -0.08 -0.04 3.22 2.57 2dcwA18 ARG 12 HD3 -0.17 -0.02 0.05 -0.04 3.22 3.04 2dcwA18 VAL 13 H -0.46 0.41 0.14 -0.55 8.24 7.78 2dcwA18 VAL 13 HA -0.28 0.11 0.41 -0.75 4.13 3.61 2dcwA18 VAL 13 HB -0.49 0.03 0.03 -0.04 2.12 1.65 2dcwA18 VAL 13 HG13 -0.29 0.02 -0.06 -0.04 0.97 0.60 2dcwA18 VAL 13 HG23 -1.62 0.02 0.08 -0.04 0.95 -0.61 2dcwA18 TYR 14 H -0.51 0.07 -0.03 -0.55 8.29 7.27 2dcwA18 TYR 14 HA -0.07 0.21 0.64 -0.75 4.56 4.59 2dcwA18 TYR 14 HB2 -0.09 -0.03 0.06 -0.04 3.06 2.96 2dcwA18 TYR 14 HB3 -0.05 0.04 0.16 -0.04 2.98 3.08 2dcwA18 TYR 14 HD2 -0.07 0.04 0.01 -0.04 7.15 7.09 2dcwA18 TYR 14 HE2 -0.03 0.01 0.02 -0.04 6.85 6.81 2dcwA18 SER 15 H -0.15 0.13 -0.94 -0.55 8.46 6.95 2dcwA18 SER 15 HA -0.05 0.00 0.33 -0.75 4.49 4.01 2dcwA18 SER 15 HB2 -0.16 0.09 0.06 -0.04 3.95 3.91 2dcwA18 SER 15 HB3 -0.07 0.20 -0.09 -0.04 3.93 3.94 2dcwA18 GLY 16 H -0.02 0.01 0.06 -0.55 8.43 7.93 2dcwA18 GLY 16 HA2 0.00 0.15 0.53 -0.51 4.01 4.18 2dcwA18 GLY 16 HA3 0.00 -0.09 0.42 -0.51 4.01 3.83 2dcwA18 ARG 17 H 0.01 0.04 0.13 -0.55 8.46 8.08 2dcwA18 ARG 17 HA 0.02 0.04 0.39 -0.75 4.34 4.04 2dcwA18 ARG 17 HB2 0.02 -0.04 0.17 -0.04 1.90 2.01 2dcwA18 ARG 17 HB3 0.03 0.17 0.02 -0.04 1.80 1.98 2dcwA18 ARG 17 HG2 0.04 0.02 0.05 -0.04 1.67 1.73 2dcwA18 ARG 17 HG3 0.03 -0.13 0.14 -0.04 1.67 1.67 2dcwA18 ARG 17 HD2 0.02 -0.02 0.04 -0.04 3.22 3.21 2dcwA18 ARG 17 HD3 0.02 -0.00 0.03 -0.04 3.22 3.23 2dcwA18 SER 18 H 0.03 0.03 0.15 -0.55 8.46 8.12 2dcwA18 SER 18 HA 0.02 0.11 0.48 -0.75 4.49 4.35 2dcwA18 SER 18 HB2 0.06 0.09 0.09 -0.04 3.95 4.14 2dcwA18 SER 18 HB3 0.06 -0.11 0.22 -0.04 3.93 4.06 2dcwA18 CYS 19 H 0.07 0.01 0.12 -0.55 8.50 8.14 2dcwA18 CYS 19 HA 0.04 -0.10 0.44 -0.75 4.58 4.21 2dcwA18 CYS 19 HB2 0.11 0.03 -0.35 -0.04 2.97 2.71 2dcwA18 CYS 19 HB3 0.09 0.03 -0.11 -0.04 2.97 2.94 2dcwA18 CYS 20 H 0.03 0.60 0.18 -0.55 8.50 8.76 2dcwA18 CYS 20 HA 0.01 0.02 0.36 -0.75 4.58 4.21 2dcwA18 CYS 20 HB2 -0.12 0.02 -0.00 -0.04 2.97 2.82 2dcwA18 CYS 20 HB3 -0.46 -0.02 0.07 -0.04 2.97 2.51 2dcwA18 PHE 21 H -0.16 0.07 0.14 -0.55 8.34 7.84 2dcwA18 PHE 21 HA 0.10 0.07 0.45 -0.75 4.62 4.49 2dcwA18 PHE 21 HB2 0.07 0.04 0.03 -0.04 3.15 3.25 2dcwA18 PHE 21 HB3 0.07 0.02 0.14 -0.04 3.06 3.25 2dcwA18 PHE 21 HD2 0.09 0.02 0.02 -0.04 7.28 7.37 2dcwA18 PHE 21 HE2 0.07 0.01 0.02 -0.04 7.38 7.45 2dcwA18 PHE 21 HZ 0.05 0.02 0.02 -0.04 7.32 7.36 2dcwA18 GLY 22 H 0.18 0.19 0.21 -0.55 8.43 8.46 2dcwA18 GLY 22 HA2 0.08 0.01 0.39 -0.51 4.01 3.98 2dcwA18 GLY 22 HA3 0.15 0.16 0.75 -0.51 4.01 4.55 2dcwA18 TYR 23 H 0.23 0.52 -0.40 -0.55 8.29 8.08 2dcwA18 TYR 23 HA 0.12 0.03 1.05 -0.75 4.56 5.00 2dcwA18 TYR 23 HB2 -0.05 0.00 -0.09 -0.04 3.06 2.87 2dcwA18 TYR 23 HB3 -0.06 0.06 -0.10 -0.04 2.98 2.84 2dcwA18 TYR 23 HD2 -0.12 0.08 -0.49 -0.04 7.15 6.57 2dcwA18 TYR 23 HE2 -0.13 0.01 -0.07 -0.04 6.85 6.61 2dcwA18 TYR 24 H 0.22 0.64 0.28 -0.55 8.29 8.88 2dcwA18 TYR 24 HA 0.03 0.06 0.81 -0.75 4.56 4.72 2dcwA18 TYR 24 HB2 -0.00 -0.02 0.12 -0.04 3.06 3.12 2dcwA18 TYR 24 HB3 0.00 0.02 -0.20 -0.04 2.98 2.77 2dcwA18 TYR 24 HD2 -0.03 0.00 -0.11 -0.04 7.15 6.97 2dcwA18 TYR 24 HE2 -0.04 0.11 -0.31 -0.04 6.85 6.57 2dcwA18 CYS 25 H 0.07 0.14 0.15 -0.55 8.50 8.32 2dcwA18 CYS 25 HA -0.17 0.11 0.77 -0.75 4.58 4.54 2dcwA18 CYS 25 HB2 -0.05 -0.03 -0.07 -0.04 2.97 2.78 2dcwA18 CYS 25 HB3 -0.04 0.04 -0.02 -0.04 2.97 2.90 2dcwA18 ARG 26 H -0.18 0.62 0.25 -0.55 8.46 8.59 2dcwA18 ARG 26 HA -0.08 0.12 0.90 -0.75 4.34 4.53 2dcwA18 ARG 26 HB2 -0.17 0.04 0.11 -0.04 1.90 1.84 2dcwA18 ARG 26 HB3 -0.08 0.08 -0.01 -0.04 1.80 1.76 2dcwA18 ARG 26 HG2 -0.09 0.04 -0.12 -0.04 1.67 1.46 2dcwA18 ARG 26 HG3 -0.90 -0.09 -0.52 -0.04 1.67 0.12 2dcwA18 ARG 26 HD2 -0.37 0.01 -0.14 -0.04 3.22 2.68 2dcwA18 ARG 26 HD3 -0.20 -0.04 -0.08 -0.04 3.22 2.86 2dcwA18 ARG 27 H -0.06 0.15 0.04 -0.55 8.46 8.03 2dcwA18 ARG 27 HA -0.11 0.04 0.42 -0.75 4.34 3.94 2dcwA18 ARG 27 HB2 -0.15 -0.05 -0.08 -0.04 1.90 1.58 2dcwA18 ARG 27 HB3 -0.12 0.02 -0.08 -0.04 1.80 1.58 2dcwA18 ARG 27 HG2 -0.05 0.01 -0.00 -0.04 1.67 1.59 2dcwA18 ARG 27 HG3 -0.05 0.05 -0.32 -0.04 1.67 1.31 2dcwA18 ARG 27 HD2 -0.03 0.02 -0.13 -0.04 3.22 3.03 2dcwA18 ARG 27 HD3 -0.08 -0.05 -0.16 -0.04 3.22 2.88 2dcwA18 ASP 28 H -0.17 0.13 0.12 -0.55 8.40 7.93 2dcwA18 ASP 28 HA -0.00 0.09 0.43 -0.75 4.63 4.40 2dcwA18 ASP 28 HB2 -0.51 -0.09 0.26 -0.04 2.71 2.32 2dcwA18 ASP 28 HB3 -0.00 0.04 0.04 -0.04 2.70 2.74 2dcwA18 PHE 29 H -0.64 0.09 0.05 -0.55 8.34 7.29 2dcwA18 PHE 29 HA 0.00 0.23 0.62 -0.75 4.62 4.72 2dcwA18 PHE 29 HB2 0.01 0.08 -0.02 -0.04 3.15 3.18 2dcwA18 PHE 29 HB3 0.01 0.09 -0.09 -0.04 3.06 3.02 2dcwA18 PHE 29 HD2 0.01 0.10 -0.35 -0.04 7.28 7.00 2dcwA18 PHE 29 HE2 0.01 0.04 -0.09 -0.04 7.38 7.31 2dcwA18 PHE 29 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 2dcwA18 PRO 30 HA 0.03 -0.02 0.37 -0.51 4.44 4.31 2dcwA18 PRO 30 HB2 0.09 0.04 0.18 -0.04 2.28 2.56 2dcwA18 PRO 30 HB3 0.05 0.03 0.09 -0.04 2.02 2.16 2dcwA18 PRO 30 HG2 0.07 0.05 0.09 -0.04 2.03 2.20 2dcwA18 PRO 30 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 2dcwA18 PRO 30 HD2 0.19 0.12 0.16 -0.04 3.68 4.11 2dcwA18 PRO 30 HD3 0.12 0.17 0.17 -0.04 3.65 4.07 2dcwA18 GLY 31 H -0.02 0.03 0.34 -0.55 8.43 8.24 2dcwA18 GLY 31 HA2 0.03 0.01 0.34 -0.51 4.01 3.87 2dcwA18 GLY 31 HA3 0.09 0.20 0.94 -0.51 4.01 4.73 2dcwA18 SER 32 H -0.14 0.01 0.27 -0.55 8.46 8.04 2dcwA18 SER 32 HA -0.22 0.21 0.87 -0.75 4.49 4.60 2dcwA18 SER 32 HB2 -0.58 0.16 0.19 -0.04 3.95 3.68 2dcwA18 SER 32 HB3 -0.27 -0.05 0.00 -0.04 3.93 3.57 2dcwA18 ILE 33 H -0.03 0.10 0.25 -0.55 8.25 8.02 2dcwA18 ILE 33 HA -0.01 0.20 0.97 -0.75 4.18 4.59 2dcwA18 ILE 33 HB 0.16 0.07 0.01 -0.04 1.89 2.10 2dcwA18 ILE 33 HG12 0.67 0.02 -0.05 -0.04 1.49 2.08 2dcwA18 ILE 33 HG13 0.16 -0.10 0.08 -0.04 1.21 1.31 2dcwA18 ILE 33 HG23 0.23 0.01 0.08 -0.04 0.93 1.21 2dcwA18 ILE 33 HD13 0.30 0.01 0.02 -0.04 0.88 1.17 2dcwA18 PHE 34 H 0.12 0.05 0.25 -0.55 8.34 8.22 2dcwA18 PHE 34 HA -0.08 0.12 0.95 -0.75 4.62 4.85 2dcwA18 PHE 34 HB2 -0.05 -0.04 0.05 -0.04 3.15 3.08 2dcwA18 PHE 34 HB3 -0.05 0.12 -0.03 -0.04 3.06 3.06 2dcwA18 PHE 34 HD2 -0.02 -0.10 -0.33 -0.04 7.28 6.78 2dcwA18 PHE 34 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 2dcwA18 PHE 34 HZ 0.01 0.03 -0.05 -0.04 7.32 7.26 2dcwA18 GLY 35 H -0.02 0.82 0.30 -0.55 8.43 8.98 2dcwA18 GLY 35 HA2 -0.02 0.10 0.85 -0.51 4.01 4.42 2dcwA18 GLY 35 HA3 -0.07 0.10 0.45 -0.51 4.01 3.98 2dcwA18 THR 36 H -0.06 0.57 0.33 -0.55 8.28 8.57 2dcwA18 THR 36 HA -0.03 0.29 1.09 -0.75 4.39 4.99 2dcwA18 THR 36 HB -0.04 -0.01 -0.03 -0.04 4.32 4.21 2dcwA18 THR 36 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.24 2dcwA18 CYS 37 H -0.04 0.39 0.26 -0.55 8.50 8.56 2dcwA18 CYS 37 HA -0.14 0.15 0.93 -0.75 4.58 4.75 2dcwA18 CYS 37 HB2 -0.04 -0.04 -0.14 -0.04 2.97 2.72 2dcwA18 CYS 37 HB3 -0.04 -0.04 -0.00 -0.04 2.97 2.85 2dcwA18 SER 38 H -0.29 0.59 0.33 -0.55 8.46 8.55 2dcwA18 SER 38 HA 0.01 0.11 0.92 -0.75 4.49 4.77 2dcwA18 SER 38 HB2 -0.28 0.05 -0.03 -0.04 3.95 3.65 2dcwA18 SER 38 HB3 -0.05 -0.01 0.13 -0.04 3.93 3.96 2dcwA18 ARG 39 H -0.01 0.12 0.16 -0.55 8.46 8.18 2dcwA18 ARG 39 HA -0.89 0.07 0.63 -0.75 4.34 3.41 2dcwA18 ARG 39 HB2 -0.41 0.10 -0.05 -0.04 1.90 1.50 2dcwA18 ARG 39 HB3 -0.56 -0.02 0.07 -0.04 1.80 1.25 2dcwA18 ARG 39 HG2 -0.04 -0.01 0.14 -0.04 1.67 1.72 2dcwA18 ARG 39 HG3 -0.08 0.04 -0.02 -0.04 1.67 1.57 2dcwA18 ARG 39 HD2 0.06 -0.01 0.07 -0.04 3.22 3.29 2dcwA18 ARG 39 HD3 0.01 -0.03 0.12 -0.04 3.22 3.28 2dcwA18 ARG 40 H -0.22 0.55 0.38 -0.55 8.46 8.62 2dcwA18 ARG 40 HA 0.00 0.04 0.42 -0.75 4.34 4.05 2dcwA18 ARG 40 HB2 -0.02 0.10 0.03 -0.04 1.90 1.98 2dcwA18 ARG 40 HB3 -0.09 -0.04 0.24 -0.04 1.80 1.88 2dcwA18 ARG 40 HG2 -0.21 -0.03 -0.07 -0.04 1.67 1.31 2dcwA18 ARG 40 HG3 -0.64 0.01 -0.06 -0.04 1.67 0.94 2dcwA18 ARG 40 HD2 -0.09 0.00 -0.19 -0.04 3.22 2.90 2dcwA18 ARG 40 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.02 2dcwA18 ASN 41 H 0.08 0.39 0.20 -0.55 8.53 8.66 2dcwA18 ASN 41 HA 0.02 0.03 0.67 -0.75 4.76 4.73 2dcwA18 ASN 41 HB2 -0.02 -0.03 -0.39 -0.04 2.88 2.41 2dcwA18 ASN 41 HB3 0.04 -0.02 0.06 -0.04 2.79 2.84 2dcwA18 ASN 41 HD21 -0.01 0.25 0.18 -0.04 7.03 7.41 2dcwA18 ASN 41 HD22 0.01 -0.05 0.03 -0.04 7.74 7.68 2dcwA18 PHE 42 H 0.10 0.10 -0.01 -0.55 8.34 7.98 2dcwA18 PHE 42 HA -0.03 0.04 0.19 -0.75 4.62 4.07 2dcwA18 PHE 42 HB2 -0.01 -0.04 -0.34 -0.04 3.15 2.71 2dcwA18 PHE 42 HB3 -0.00 0.12 0.15 -0.04 3.06 3.29 2dcwA18 PHE 42 HD2 -0.01 0.00 0.02 -0.04 7.28 7.25 2dcwA18 PHE 42 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.34 2dcwA18 PHE 42 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28