============================================================================= 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 6.669 -9.567 9.391 -99.200 -91.000 PHE 6 1.000 1.809 -10.877 3.288 -99.200 -91.000 TYR 14 0.840 5.718 11.449 -3.280 -99.200 -91.000 PHE 21 1.000 5.008 -12.094 -8.363 -99.200 -91.000 TYR 23 0.840 -0.409 -9.279 -0.876 -99.200 -91.000 TYR 24 0.840 -2.716 -3.019 -5.361 -99.200 -91.000 PHE 29 1.000 -6.879 10.968 4.117 -99.200 -91.000 PHE 34 1.000 4.592 8.586 4.692 -99.200 -91.000 PHE 42 1.000 -11.246 -7.442 -8.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA16 TYR 1 HA -0.00 0.26 0.16 -0.75 4.56 4.22 2dcwA16 TYR 1 HB2 0.01 0.03 0.09 -0.04 3.06 3.16 2dcwA16 TYR 1 HB3 0.05 -0.07 0.05 -0.04 2.98 2.97 2dcwA16 TYR 1 HD2 0.01 -0.00 -0.05 -0.04 7.15 7.07 2dcwA16 TYR 1 HE2 0.00 0.00 -0.04 -0.04 6.85 6.78 2dcwA16 ILE 2 H -0.25 0.21 0.08 -0.55 8.25 7.73 2dcwA16 ILE 2 HA -0.17 0.08 0.39 -0.75 4.18 3.74 2dcwA16 ILE 2 HB -0.12 0.01 0.09 -0.04 1.89 1.83 2dcwA16 ILE 2 HG12 -0.07 0.03 -0.24 -0.04 1.49 1.17 2dcwA16 ILE 2 HG13 -0.10 0.01 -0.02 -0.04 1.21 1.06 2dcwA16 ILE 2 HG23 -0.26 0.02 0.06 -0.04 0.93 0.70 2dcwA16 ILE 2 HD13 -0.14 -0.04 0.07 -0.04 0.88 0.72 2dcwA16 THR 3 H -0.03 -0.06 -0.30 -0.55 8.28 7.33 2dcwA16 THR 3 HA 0.01 0.18 0.57 -0.75 4.39 4.39 2dcwA16 THR 3 HB 0.00 -0.00 -0.02 -0.04 4.32 4.26 2dcwA16 THR 3 HG23 -0.02 -0.01 -0.23 -0.04 1.22 0.92 2dcwA16 CYS 4 H 0.00 -0.07 0.04 -0.55 8.50 7.92 2dcwA16 CYS 4 HA 0.04 0.26 0.64 -0.75 4.58 4.76 2dcwA16 CYS 4 HB2 0.06 0.04 -0.11 -0.04 2.97 2.92 2dcwA16 CYS 4 HB3 0.04 0.03 -0.04 -0.04 2.97 2.96 2dcwA16 LEU 5 H 0.06 0.22 0.03 -0.55 8.37 8.13 2dcwA16 LEU 5 HA 0.09 0.15 0.64 -0.75 4.35 4.48 2dcwA16 LEU 5 HB2 0.05 -0.07 0.06 -0.04 1.64 1.63 2dcwA16 LEU 5 HB3 0.04 0.03 -0.12 -0.04 1.64 1.55 2dcwA16 LEU 5 HG 0.04 0.01 -0.10 -0.04 1.64 1.54 2dcwA16 LEU 5 HD13 0.01 0.04 -0.12 -0.04 0.93 0.81 2dcwA16 LEU 5 HD23 0.04 0.05 -0.05 -0.04 0.89 0.88 2dcwA16 PHE 6 H 0.19 0.22 0.12 -0.55 8.34 8.31 2dcwA16 PHE 6 HA -0.25 0.09 0.71 -0.75 4.62 4.41 2dcwA16 PHE 6 HB2 -0.02 0.08 -0.01 -0.04 3.15 3.16 2dcwA16 PHE 6 HB3 0.03 0.11 -0.05 -0.04 3.06 3.10 2dcwA16 PHE 6 HD2 -0.21 0.04 -0.02 -0.04 7.28 7.06 2dcwA16 PHE 6 HE2 -0.22 0.01 -0.01 -0.04 7.38 7.12 2dcwA16 PHE 6 HZ -0.04 0.00 0.00 -0.04 7.32 7.24 2dcwA16 ARG 7 H -1.69 0.09 0.03 -0.55 8.46 6.33 2dcwA16 ARG 7 HA -0.13 0.17 0.27 -0.75 4.34 3.90 2dcwA16 ARG 7 HB2 -0.13 0.05 0.01 -0.04 1.90 1.78 2dcwA16 ARG 7 HB3 -0.07 -0.04 0.01 -0.04 1.80 1.66 2dcwA16 ARG 7 HG2 -1.35 -0.01 0.05 -0.04 1.67 0.31 2dcwA16 ARG 7 HG3 -1.12 -0.03 0.11 -0.04 1.67 0.59 2dcwA16 ARG 7 HD2 -0.09 0.02 -0.02 -0.04 3.22 3.09 2dcwA16 ARG 7 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.09 2dcwA16 GLY 8 H -0.03 0.42 0.36 -0.55 8.43 8.64 2dcwA16 GLY 8 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 2dcwA16 GLY 8 HA3 -0.01 0.13 0.74 -0.51 4.01 4.36 2dcwA16 ALA 9 H -0.00 0.04 0.22 -0.55 8.40 8.12 2dcwA16 ALA 9 HA -0.01 0.22 0.93 -0.75 4.34 4.73 2dcwA16 ALA 9 HB3 0.03 0.08 0.03 -0.04 1.41 1.51 2dcwA16 ARG 10 H 0.01 0.16 0.16 -0.55 8.46 8.25 2dcwA16 ARG 10 HA 0.03 0.24 0.87 -0.75 4.34 4.73 2dcwA16 ARG 10 HB2 0.04 -0.01 0.18 -0.04 1.90 2.06 2dcwA16 ARG 10 HB3 0.09 -0.01 -0.01 -0.04 1.80 1.83 2dcwA16 ARG 10 HG2 0.03 -0.00 -0.08 -0.04 1.67 1.58 2dcwA16 ARG 10 HG3 0.04 -0.00 0.02 -0.04 1.67 1.68 2dcwA16 ARG 10 HD2 0.12 -0.05 -0.01 -0.04 3.22 3.24 2dcwA16 ARG 10 HD3 0.07 0.14 0.04 -0.04 3.22 3.44 2dcwA16 CYS 11 H -0.00 0.58 0.20 -0.55 8.50 8.72 2dcwA16 CYS 11 HA -0.09 0.09 0.66 -0.75 4.58 4.49 2dcwA16 CYS 11 HB2 -0.07 0.09 -0.09 -0.04 2.97 2.86 2dcwA16 CYS 11 HB3 -0.02 0.04 -0.37 -0.04 2.97 2.58 2dcwA16 ARG 12 H -0.31 0.15 0.10 -0.55 8.46 7.86 2dcwA16 ARG 12 HA -0.49 0.08 1.03 -0.75 4.34 4.21 2dcwA16 ARG 12 HB2 -1.25 0.16 0.16 -0.04 1.90 0.93 2dcwA16 ARG 12 HB3 -2.27 -0.01 -0.01 -0.04 1.80 -0.54 2dcwA16 ARG 12 HG2 -0.37 -0.06 -0.21 -0.04 1.67 0.99 2dcwA16 ARG 12 HG3 -0.41 -0.04 -0.21 -0.04 1.67 0.97 2dcwA16 ARG 12 HD2 -0.15 0.07 -0.15 -0.04 3.22 2.95 2dcwA16 ARG 12 HD3 -0.44 0.03 -0.08 -0.04 3.22 2.68 2dcwA16 VAL 13 H -0.46 0.64 0.28 -0.55 8.24 8.15 2dcwA16 VAL 13 HA -0.27 0.09 0.38 -0.75 4.13 3.58 2dcwA16 VAL 13 HB -0.56 0.02 0.02 -0.04 2.12 1.56 2dcwA16 VAL 13 HG13 -0.28 0.02 0.01 -0.04 0.97 0.68 2dcwA16 VAL 13 HG23 -1.53 0.00 0.18 -0.04 0.95 -0.44 2dcwA16 TYR 14 H -0.59 0.06 -0.06 -0.55 8.29 7.15 2dcwA16 TYR 14 HA -0.06 0.22 0.65 -0.75 4.56 4.62 2dcwA16 TYR 14 HB2 -0.05 -0.04 0.08 -0.04 3.06 3.01 2dcwA16 TYR 14 HB3 -0.03 0.04 0.16 -0.04 2.98 3.10 2dcwA16 TYR 14 HD2 -0.02 0.05 -0.04 -0.04 7.15 7.10 2dcwA16 TYR 14 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 2dcwA16 SER 15 H -0.14 0.28 -0.93 -0.55 8.46 7.13 2dcwA16 SER 15 HA -0.07 -0.02 0.34 -0.75 4.49 3.99 2dcwA16 SER 15 HB2 -0.07 -0.04 0.07 -0.04 3.95 3.87 2dcwA16 SER 15 HB3 -0.18 -0.37 0.12 -0.04 3.93 3.46 2dcwA16 GLY 16 H -0.02 0.00 0.08 -0.55 8.43 7.95 2dcwA16 GLY 16 HA2 0.01 0.11 0.42 -0.51 4.01 4.04 2dcwA16 GLY 16 HA3 0.00 -0.09 0.43 -0.51 4.01 3.84 2dcwA16 ARG 17 H 0.01 0.02 0.13 -0.55 8.46 8.06 2dcwA16 ARG 17 HA 0.01 0.03 0.41 -0.75 4.34 4.03 2dcwA16 ARG 17 HB2 0.01 -0.05 0.15 -0.04 1.90 1.97 2dcwA16 ARG 17 HB3 0.02 0.09 0.02 -0.04 1.80 1.89 2dcwA16 ARG 17 HG2 0.02 0.10 0.02 -0.04 1.67 1.77 2dcwA16 ARG 17 HG3 0.01 -0.06 0.13 -0.04 1.67 1.71 2dcwA16 ARG 17 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 2dcwA16 ARG 17 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2dcwA16 SER 18 H 0.01 0.01 0.15 -0.55 8.46 8.09 2dcwA16 SER 18 HA 0.01 0.10 0.41 -0.75 4.49 4.26 2dcwA16 SER 18 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2dcwA16 SER 18 HB3 0.02 -0.09 0.21 -0.04 3.93 4.03 2dcwA16 CYS 19 H 0.04 0.02 0.13 -0.55 8.50 8.14 2dcwA16 CYS 19 HA 0.05 -0.02 0.43 -0.75 4.58 4.28 2dcwA16 CYS 19 HB2 0.09 0.06 -0.16 -0.04 2.97 2.92 2dcwA16 CYS 19 HB3 0.11 -0.03 -0.08 -0.04 2.97 2.92 2dcwA16 CYS 20 H 0.08 0.52 0.15 -0.55 8.50 8.71 2dcwA16 CYS 20 HA 0.10 0.04 0.34 -0.75 4.58 4.31 2dcwA16 CYS 20 HB2 0.09 0.01 -0.06 -0.04 2.97 2.97 2dcwA16 CYS 20 HB3 0.13 -0.09 0.07 -0.04 2.97 3.04 2dcwA16 PHE 21 H 0.25 0.10 0.10 -0.55 8.34 8.24 2dcwA16 PHE 21 HA 0.06 0.10 0.55 -0.75 4.62 4.58 2dcwA16 PHE 21 HB2 0.04 0.01 0.14 -0.04 3.15 3.29 2dcwA16 PHE 21 HB3 0.06 -0.00 0.20 -0.04 3.06 3.27 2dcwA16 PHE 21 HD2 0.03 0.00 -0.19 -0.04 7.28 7.09 2dcwA16 PHE 21 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 2dcwA16 PHE 21 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2dcwA16 GLY 22 H -0.13 0.28 0.25 -0.55 8.43 8.28 2dcwA16 GLY 22 HA2 -0.09 -0.02 0.35 -0.51 4.01 3.74 2dcwA16 GLY 22 HA3 0.15 0.20 0.88 -0.51 4.01 4.73 2dcwA16 TYR 23 H 0.15 0.44 -0.11 -0.55 8.29 8.22 2dcwA16 TYR 23 HA -0.40 0.13 0.94 -0.75 4.56 4.48 2dcwA16 TYR 23 HB2 -0.03 -0.07 -0.11 -0.04 3.06 2.82 2dcwA16 TYR 23 HB3 -0.11 0.17 -0.07 -0.04 2.98 2.92 2dcwA16 TYR 23 HD2 -0.10 -0.04 -0.66 -0.04 7.15 6.31 2dcwA16 TYR 23 HE2 -0.11 0.04 -0.07 -0.04 6.85 6.67 2dcwA16 TYR 24 H -0.19 0.57 0.17 -0.55 8.29 8.28 2dcwA16 TYR 24 HA 0.00 0.12 0.87 -0.75 4.56 4.80 2dcwA16 TYR 24 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.04 2dcwA16 TYR 24 HB3 -0.05 0.03 -0.06 -0.04 2.98 2.86 2dcwA16 TYR 24 HD2 -0.06 -0.09 -0.18 -0.04 7.15 6.79 2dcwA16 TYR 24 HE2 -0.10 -0.04 -0.07 -0.04 6.85 6.60 2dcwA16 CYS 25 H 0.10 0.18 0.11 -0.55 8.50 8.34 2dcwA16 CYS 25 HA 0.05 0.17 0.84 -0.75 4.58 4.89 2dcwA16 CYS 25 HB2 -0.01 -0.03 -0.11 -0.04 2.97 2.78 2dcwA16 CYS 25 HB3 -0.05 0.03 0.02 -0.04 2.97 2.92 2dcwA16 ARG 26 H 0.00 0.62 0.26 -0.55 8.46 8.79 2dcwA16 ARG 26 HA -0.15 0.12 0.88 -0.75 4.34 4.44 2dcwA16 ARG 26 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 2dcwA16 ARG 26 HB3 -0.08 0.06 0.02 -0.04 1.80 1.76 2dcwA16 ARG 26 HG2 -0.13 -0.12 -0.36 -0.04 1.67 1.03 2dcwA16 ARG 26 HG3 0.04 0.00 -0.06 -0.04 1.67 1.61 2dcwA16 ARG 26 HD2 -0.28 0.03 -0.07 -0.04 3.22 2.87 2dcwA16 ARG 26 HD3 -0.19 0.01 -0.02 -0.04 3.22 2.99 2dcwA16 ARG 27 H -0.11 0.12 0.07 -0.55 8.46 8.00 2dcwA16 ARG 27 HA -0.12 0.06 0.33 -0.75 4.34 3.87 2dcwA16 ARG 27 HB2 -0.11 0.01 0.02 -0.04 1.90 1.78 2dcwA16 ARG 27 HB3 -0.15 -0.02 -0.13 -0.04 1.80 1.46 2dcwA16 ARG 27 HG2 -0.16 -0.01 -0.25 -0.04 1.67 1.21 2dcwA16 ARG 27 HG3 -0.15 0.01 -0.18 -0.04 1.67 1.30 2dcwA16 ARG 27 HD2 -0.11 -0.06 -0.01 -0.04 3.22 3.00 2dcwA16 ARG 27 HD3 -0.14 0.17 0.04 -0.04 3.22 3.25 2dcwA16 ASP 28 H -0.18 0.23 0.16 -0.55 8.40 8.06 2dcwA16 ASP 28 HA 0.00 0.07 0.43 -0.75 4.63 4.39 2dcwA16 ASP 28 HB2 -0.52 -0.07 0.26 -0.04 2.71 2.34 2dcwA16 ASP 28 HB3 0.05 0.02 0.02 -0.04 2.70 2.75 2dcwA16 PHE 29 H -0.64 0.09 0.04 -0.55 8.34 7.28 2dcwA16 PHE 29 HA -0.01 0.23 0.59 -0.75 4.62 4.67 2dcwA16 PHE 29 HB2 -0.00 0.08 -0.02 -0.04 3.15 3.16 2dcwA16 PHE 29 HB3 -0.00 0.09 -0.08 -0.04 3.06 3.03 2dcwA16 PHE 29 HD2 0.00 0.10 -0.37 -0.04 7.28 6.97 2dcwA16 PHE 29 HE2 0.01 0.04 -0.09 -0.04 7.38 7.30 2dcwA16 PHE 29 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.26 2dcwA16 PRO 30 HA 0.02 -0.01 0.37 -0.51 4.44 4.32 2dcwA16 PRO 30 HB2 0.08 0.04 0.20 -0.04 2.28 2.56 2dcwA16 PRO 30 HB3 0.04 0.03 0.10 -0.04 2.02 2.16 2dcwA16 PRO 30 HG2 0.06 0.05 0.10 -0.04 2.03 2.19 2dcwA16 PRO 30 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 2dcwA16 PRO 30 HD2 0.18 0.12 0.16 -0.04 3.68 4.09 2dcwA16 PRO 30 HD3 0.11 0.17 0.17 -0.04 3.65 4.06 2dcwA16 GLY 31 H -0.03 0.06 0.36 -0.55 8.43 8.28 2dcwA16 GLY 31 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 2dcwA16 GLY 31 HA3 0.07 0.20 0.94 -0.51 4.01 4.71 2dcwA16 SER 32 H -0.16 0.07 0.29 -0.55 8.46 8.12 2dcwA16 SER 32 HA -0.22 0.20 0.95 -0.75 4.49 4.67 2dcwA16 SER 32 HB2 -0.48 0.04 0.20 -0.04 3.95 3.67 2dcwA16 SER 32 HB3 -0.37 0.04 0.16 -0.04 3.93 3.72 2dcwA16 ILE 33 H -0.05 0.10 0.26 -0.55 8.25 8.00 2dcwA16 ILE 33 HA -0.11 0.22 0.96 -0.75 4.18 4.50 2dcwA16 ILE 33 HB 0.09 0.07 0.02 -0.04 1.89 2.03 2dcwA16 ILE 33 HG12 0.34 -0.05 -0.10 -0.04 1.49 1.64 2dcwA16 ILE 33 HG13 -0.02 -0.02 0.13 -0.04 1.21 1.26 2dcwA16 ILE 33 HG23 0.17 -0.00 0.08 -0.04 0.93 1.14 2dcwA16 ILE 33 HD13 0.31 0.02 -0.00 -0.04 0.88 1.17 2dcwA16 PHE 34 H 0.12 0.02 0.24 -0.55 8.34 8.16 2dcwA16 PHE 34 HA -0.11 0.10 1.05 -0.75 4.62 4.91 2dcwA16 PHE 34 HB2 -0.06 -0.04 0.11 -0.04 3.15 3.12 2dcwA16 PHE 34 HB3 -0.05 0.14 0.01 -0.04 3.06 3.11 2dcwA16 PHE 34 HD2 -0.04 -0.10 -0.30 -0.04 7.28 6.80 2dcwA16 PHE 34 HE2 0.01 0.03 -0.07 -0.04 7.38 7.30 2dcwA16 PHE 34 HZ 0.01 0.04 -0.05 -0.04 7.32 7.27 2dcwA16 GLY 35 H -0.05 0.66 0.31 -0.55 8.43 8.80 2dcwA16 GLY 35 HA2 -0.01 0.04 0.73 -0.51 4.01 4.26 2dcwA16 GLY 35 HA3 -0.06 0.24 0.46 -0.51 4.01 4.14 2dcwA16 THR 36 H -0.01 0.52 0.28 -0.55 8.28 8.52 2dcwA16 THR 36 HA 0.01 0.25 1.05 -0.75 4.39 4.95 2dcwA16 THR 36 HB 0.02 -0.01 -0.03 -0.04 4.32 4.25 2dcwA16 THR 36 HG23 0.02 -0.04 0.08 -0.04 1.22 1.23 2dcwA16 CYS 37 H 0.02 0.35 0.24 -0.55 8.50 8.57 2dcwA16 CYS 37 HA 0.08 0.24 0.83 -0.75 4.58 4.97 2dcwA16 CYS 37 HB2 0.03 -0.03 -0.12 -0.04 2.97 2.81 2dcwA16 CYS 37 HB3 0.01 0.01 -0.07 -0.04 2.97 2.88 2dcwA16 SER 38 H 0.20 0.60 0.36 -0.55 8.46 9.07 2dcwA16 SER 38 HA 0.08 0.11 0.92 -0.75 4.49 4.84 2dcwA16 SER 38 HB2 0.24 0.02 0.02 -0.04 3.95 4.19 2dcwA16 SER 38 HB3 0.10 0.01 0.14 -0.04 3.93 4.13 2dcwA16 ARG 39 H -0.07 0.11 0.16 -0.55 8.46 8.11 2dcwA16 ARG 39 HA -1.24 0.06 0.56 -0.75 4.34 2.96 2dcwA16 ARG 39 HB2 -0.25 0.15 0.02 -0.04 1.90 1.78 2dcwA16 ARG 39 HB3 -0.58 -0.00 0.15 -0.04 1.80 1.32 2dcwA16 ARG 39 HG2 -0.12 -0.06 0.05 -0.04 1.67 1.50 2dcwA16 ARG 39 HG3 -0.08 -0.04 0.13 -0.04 1.67 1.64 2dcwA16 ARG 39 HD2 -0.14 0.04 0.03 -0.04 3.22 3.11 2dcwA16 ARG 39 HD3 0.00 -0.04 0.03 -0.04 3.22 3.16 2dcwA16 ARG 40 H -0.77 0.54 0.45 -0.55 8.46 8.13 2dcwA16 ARG 40 HA -1.30 0.11 0.69 -0.75 4.34 3.08 2dcwA16 ARG 40 HB2 -0.61 -0.07 -0.44 -0.04 1.90 0.74 2dcwA16 ARG 40 HB3 -0.36 -0.08 0.10 -0.04 1.80 1.41 2dcwA16 ARG 40 HG2 -0.20 0.02 -0.03 -0.04 1.67 1.42 2dcwA16 ARG 40 HG3 -0.22 -0.03 -0.15 -0.04 1.67 1.24 2dcwA16 ARG 40 HD2 -0.11 -0.01 -0.08 -0.04 3.22 2.98 2dcwA16 ARG 40 HD3 -0.18 -0.03 -0.10 -0.04 3.22 2.87 2dcwA16 ASN 41 H -0.33 0.07 0.18 -0.55 8.53 7.91 2dcwA16 ASN 41 HA -0.25 0.11 0.56 -0.75 4.76 4.43 2dcwA16 ASN 41 HB2 -0.12 -0.00 0.12 -0.04 2.88 2.84 2dcwA16 ASN 41 HB3 -0.10 0.03 0.02 -0.04 2.79 2.71 2dcwA16 ASN 41 HD21 -0.01 0.03 0.00 -0.04 7.03 7.01 2dcwA16 ASN 41 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 2dcwA16 PHE 42 H -0.09 0.08 0.06 -0.55 8.34 7.83 2dcwA16 PHE 42 HA -0.03 0.17 0.23 -0.75 4.62 4.23 2dcwA16 PHE 42 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.18 2dcwA16 PHE 42 HB3 -0.01 0.02 0.06 -0.04 3.06 3.09 2dcwA16 PHE 42 HD2 -0.01 0.01 0.00 -0.04 7.28 7.24 2dcwA16 PHE 42 HE2 0.00 0.00 -0.01 -0.04 7.38 7.34 2dcwA16 PHE 42 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28