============================================================================= 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 12.037 -15.303 2.639 -99.200 -91.000 PHE 6 1.000 2.133 -10.860 3.270 -99.200 -91.000 TYR 14 0.840 5.883 11.290 -3.577 -99.200 -91.000 PHE 21 1.000 6.123 -11.767 -8.320 -99.200 -91.000 TYR 23 0.840 0.505 -9.301 -1.000 -99.200 -91.000 TYR 24 0.840 -3.386 -3.180 -4.828 -99.200 -91.000 PHE 29 1.000 -6.578 11.123 4.483 -99.200 -91.000 PHE 34 1.000 4.573 8.734 4.574 -99.200 -91.000 PHE 42 1.000 -13.145 -9.045 -10.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA4 TYR 1 HA -0.05 -0.02 0.11 -0.75 4.56 3.85 2dcwA4 TYR 1 HB2 -0.06 0.01 0.06 -0.04 3.06 3.04 2dcwA4 TYR 1 HB3 -0.10 -0.01 0.13 -0.04 2.98 2.97 2dcwA4 TYR 1 HD2 -0.05 -0.00 0.05 -0.04 7.15 7.11 2dcwA4 TYR 1 HE2 -0.03 0.01 0.01 -0.04 6.85 6.79 2dcwA4 ILE 2 H -0.07 0.22 0.01 -0.55 8.25 7.86 2dcwA4 ILE 2 HA -0.13 0.13 0.85 -0.75 4.18 4.28 2dcwA4 ILE 2 HB -0.06 0.02 0.11 -0.04 1.89 1.92 2dcwA4 ILE 2 HG12 -0.04 0.04 0.10 -0.04 1.49 1.55 2dcwA4 ILE 2 HG13 -0.06 -0.00 0.17 -0.04 1.21 1.28 2dcwA4 ILE 2 HG23 -0.09 0.00 -0.06 -0.04 0.93 0.75 2dcwA4 ILE 2 HD13 -0.02 -0.00 0.04 -0.04 0.88 0.86 2dcwA4 THR 3 H -0.20 0.23 -0.06 -0.55 8.28 7.70 2dcwA4 THR 3 HA -0.10 0.21 0.85 -0.75 4.39 4.59 2dcwA4 THR 3 HB -0.23 -0.00 -0.04 -0.04 4.32 4.01 2dcwA4 THR 3 HG23 -0.11 -0.00 0.01 -0.04 1.22 1.08 2dcwA4 CYS 4 H -0.09 0.00 0.09 -0.55 8.50 7.95 2dcwA4 CYS 4 HA -0.02 0.26 0.82 -0.75 4.58 4.88 2dcwA4 CYS 4 HB2 0.01 0.07 -0.08 -0.04 2.97 2.93 2dcwA4 CYS 4 HB3 -0.01 0.01 -0.06 -0.04 2.97 2.88 2dcwA4 LEU 5 H -0.00 0.27 0.01 -0.55 8.37 8.11 2dcwA4 LEU 5 HA 0.02 0.07 0.40 -0.75 4.35 4.09 2dcwA4 LEU 5 HB2 0.00 0.12 0.03 -0.04 1.64 1.75 2dcwA4 LEU 5 HB3 0.00 -0.04 -0.09 -0.04 1.64 1.48 2dcwA4 LEU 5 HG -0.00 -0.00 -0.08 -0.04 1.64 1.52 2dcwA4 LEU 5 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.76 2dcwA4 LEU 5 HD23 0.01 0.06 -0.19 -0.04 0.89 0.73 2dcwA4 PHE 6 H 0.11 0.19 0.17 -0.55 8.34 8.25 2dcwA4 PHE 6 HA -0.36 0.08 0.61 -0.75 4.62 4.20 2dcwA4 PHE 6 HB2 -0.12 0.07 0.05 -0.04 3.15 3.11 2dcwA4 PHE 6 HB3 -0.07 0.12 -0.03 -0.04 3.06 3.04 2dcwA4 PHE 6 HD2 -0.25 0.05 -0.03 -0.04 7.28 7.01 2dcwA4 PHE 6 HE2 -0.13 0.02 -0.01 -0.04 7.38 7.22 2dcwA4 PHE 6 HZ 0.06 0.01 -0.00 -0.04 7.32 7.34 2dcwA4 ARG 7 H -1.23 0.08 0.04 -0.55 8.46 6.80 2dcwA4 ARG 7 HA -0.05 0.18 0.22 -0.75 4.34 3.93 2dcwA4 ARG 7 HB2 -0.08 0.04 0.06 -0.04 1.90 1.88 2dcwA4 ARG 7 HB3 -0.04 -0.07 0.05 -0.04 1.80 1.70 2dcwA4 ARG 7 HG2 -0.50 0.01 0.04 -0.04 1.67 1.17 2dcwA4 ARG 7 HG3 -0.55 -0.05 0.10 -0.04 1.67 1.13 2dcwA4 ARG 7 HD2 0.08 0.01 -0.03 -0.04 3.22 3.24 2dcwA4 ARG 7 HD3 -0.02 0.04 -0.14 -0.04 3.22 3.07 2dcwA4 GLY 8 H -0.01 0.64 0.39 -0.55 8.43 8.91 2dcwA4 GLY 8 HA2 0.02 -0.00 0.39 -0.51 4.01 3.91 2dcwA4 GLY 8 HA3 0.03 0.06 0.54 -0.51 4.01 4.13 2dcwA4 ALA 9 H 0.02 0.08 0.07 -0.55 8.40 8.03 2dcwA4 ALA 9 HA 0.04 0.20 0.87 -0.75 4.34 4.69 2dcwA4 ALA 9 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 2dcwA4 ARG 10 H 0.03 0.15 0.14 -0.55 8.46 8.22 2dcwA4 ARG 10 HA 0.04 0.24 0.83 -0.75 4.34 4.69 2dcwA4 ARG 10 HB2 0.05 0.01 0.09 -0.04 1.90 2.01 2dcwA4 ARG 10 HB3 0.05 -0.02 0.13 -0.04 1.80 1.92 2dcwA4 ARG 10 HG2 0.14 -0.05 -0.06 -0.04 1.67 1.67 2dcwA4 ARG 10 HG3 0.12 0.05 -0.02 -0.04 1.67 1.78 2dcwA4 ARG 10 HD2 0.08 0.05 -0.02 -0.04 3.22 3.29 2dcwA4 ARG 10 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.23 2dcwA4 CYS 11 H -0.01 0.57 0.13 -0.55 8.50 8.64 2dcwA4 CYS 11 HA -0.11 0.07 0.64 -0.75 4.58 4.43 2dcwA4 CYS 11 HB2 -0.07 0.09 -0.12 -0.04 2.97 2.83 2dcwA4 CYS 11 HB3 -0.03 0.03 -0.40 -0.04 2.97 2.53 2dcwA4 ARG 12 H -0.33 0.13 0.08 -0.55 8.46 7.79 2dcwA4 ARG 12 HA -0.47 0.05 0.95 -0.75 4.34 4.11 2dcwA4 ARG 12 HB2 -1.23 0.11 0.12 -0.04 1.90 0.86 2dcwA4 ARG 12 HB3 -2.22 -0.01 0.01 -0.04 1.80 -0.45 2dcwA4 ARG 12 HG2 -0.37 -0.04 -0.22 -0.04 1.67 0.99 2dcwA4 ARG 12 HG3 -0.41 -0.06 -0.22 -0.04 1.67 0.94 2dcwA4 ARG 12 HD2 -0.89 0.00 -0.06 -0.04 3.22 2.22 2dcwA4 ARG 12 HD3 -0.26 -0.02 -0.06 -0.04 3.22 2.84 2dcwA4 VAL 13 H -0.42 0.63 0.30 -0.55 8.24 8.20 2dcwA4 VAL 13 HA -0.24 0.10 0.37 -0.75 4.13 3.61 2dcwA4 VAL 13 HB -0.52 0.02 0.03 -0.04 2.12 1.60 2dcwA4 VAL 13 HG13 -0.25 -0.00 0.04 -0.04 0.97 0.72 2dcwA4 VAL 13 HG23 -1.46 -0.02 0.18 -0.04 0.95 -0.39 2dcwA4 TYR 14 H -0.59 0.05 -0.08 -0.55 8.29 7.12 2dcwA4 TYR 14 HA -0.06 0.22 0.64 -0.75 4.56 4.61 2dcwA4 TYR 14 HB2 -0.04 -0.04 0.07 -0.04 3.06 3.00 2dcwA4 TYR 14 HB3 -0.03 0.04 0.14 -0.04 2.98 3.09 2dcwA4 TYR 14 HD2 -0.01 0.05 -0.06 -0.04 7.15 7.09 2dcwA4 TYR 14 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2dcwA4 SER 15 H -0.13 0.34 -0.94 -0.55 8.46 7.19 2dcwA4 SER 15 HA -0.08 -0.06 0.34 -0.75 4.49 3.93 2dcwA4 SER 15 HB2 -0.09 -0.08 0.07 -0.04 3.95 3.80 2dcwA4 SER 15 HB3 -0.19 -0.14 0.11 -0.04 3.93 3.67 2dcwA4 GLY 16 H -0.03 -0.01 0.09 -0.55 8.43 7.94 2dcwA4 GLY 16 HA2 -0.00 0.09 0.36 -0.51 4.01 3.94 2dcwA4 GLY 16 HA3 -0.01 -0.10 0.43 -0.51 4.01 3.82 2dcwA4 ARG 17 H -0.01 0.01 0.12 -0.55 8.46 8.04 2dcwA4 ARG 17 HA -0.01 0.00 0.40 -0.75 4.34 3.99 2dcwA4 ARG 17 HB2 -0.01 -0.05 0.15 -0.04 1.90 1.95 2dcwA4 ARG 17 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 2dcwA4 ARG 17 HG2 -0.00 0.12 0.03 -0.04 1.67 1.78 2dcwA4 ARG 17 HG3 0.00 -0.05 0.07 -0.04 1.67 1.64 2dcwA4 ARG 17 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 2dcwA4 ARG 17 HD3 -0.00 0.05 -0.05 -0.04 3.22 3.19 2dcwA4 SER 18 H -0.01 0.01 0.16 -0.55 8.46 8.07 2dcwA4 SER 18 HA -0.01 0.12 0.41 -0.75 4.49 4.25 2dcwA4 SER 18 HB2 -0.01 0.04 0.10 -0.04 3.95 4.03 2dcwA4 SER 18 HB3 -0.00 -0.07 0.21 -0.04 3.93 4.02 2dcwA4 CYS 19 H 0.02 0.04 0.11 -0.55 8.50 8.12 2dcwA4 CYS 19 HA 0.01 0.00 0.42 -0.75 4.58 4.26 2dcwA4 CYS 19 HB2 0.06 0.16 -0.25 -0.04 2.97 2.90 2dcwA4 CYS 19 HB3 0.07 -0.02 -0.09 -0.04 2.97 2.90 2dcwA4 CYS 20 H -0.03 0.63 0.11 -0.55 8.50 8.66 2dcwA4 CYS 20 HA 0.05 0.03 0.29 -0.75 4.58 4.19 2dcwA4 CYS 20 HB2 -0.35 0.00 -0.11 -0.04 2.97 2.47 2dcwA4 CYS 20 HB3 0.05 -0.07 0.06 -0.04 2.97 2.96 2dcwA4 PHE 21 H 0.26 0.09 0.10 -0.55 8.34 8.23 2dcwA4 PHE 21 HA 0.09 0.06 0.48 -0.75 4.62 4.49 2dcwA4 PHE 21 HB2 0.08 -0.01 0.17 -0.04 3.15 3.34 2dcwA4 PHE 21 HB3 0.11 0.02 0.10 -0.04 3.06 3.24 2dcwA4 PHE 21 HD2 0.06 0.01 -0.06 -0.04 7.28 7.25 2dcwA4 PHE 21 HE2 0.04 0.00 -0.00 -0.04 7.38 7.38 2dcwA4 PHE 21 HZ 0.03 0.00 0.00 -0.04 7.32 7.32 2dcwA4 GLY 22 H -0.07 0.18 0.25 -0.55 8.43 8.24 2dcwA4 GLY 22 HA2 0.03 0.02 0.35 -0.51 4.01 3.89 2dcwA4 GLY 22 HA3 0.15 0.13 0.65 -0.51 4.01 4.43 2dcwA4 TYR 23 H 0.15 0.43 -0.02 -0.55 8.29 8.30 2dcwA4 TYR 23 HA -0.32 0.02 1.04 -0.75 4.56 4.54 2dcwA4 TYR 23 HB2 -0.06 0.04 -0.17 -0.04 3.06 2.83 2dcwA4 TYR 23 HB3 -0.18 0.07 -0.15 -0.04 2.98 2.69 2dcwA4 TYR 23 HD2 -0.17 0.00 -0.79 -0.04 7.15 6.15 2dcwA4 TYR 23 HE2 -0.33 0.02 -0.06 -0.04 6.85 6.44 2dcwA4 TYR 24 H -0.60 0.55 0.25 -0.55 8.29 7.94 2dcwA4 TYR 24 HA -0.00 0.18 0.96 -0.75 4.56 4.94 2dcwA4 TYR 24 HB2 -0.03 0.03 0.01 -0.04 3.06 3.02 2dcwA4 TYR 24 HB3 -0.04 0.02 -0.08 -0.04 2.98 2.84 2dcwA4 TYR 24 HD2 -0.05 -0.02 -0.31 -0.04 7.15 6.73 2dcwA4 TYR 24 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.67 2dcwA4 CYS 25 H 0.13 0.18 0.13 -0.55 8.50 8.38 2dcwA4 CYS 25 HA 0.08 0.18 0.98 -0.75 4.58 5.07 2dcwA4 CYS 25 HB2 0.01 -0.05 -0.09 -0.04 2.97 2.80 2dcwA4 CYS 25 HB3 -0.01 0.01 0.08 -0.04 2.97 3.01 2dcwA4 ARG 26 H 0.09 0.48 0.31 -0.55 8.46 8.79 2dcwA4 ARG 26 HA -0.04 0.11 0.82 -0.75 4.34 4.47 2dcwA4 ARG 26 HB2 0.08 0.00 0.09 -0.04 1.90 2.03 2dcwA4 ARG 26 HB3 0.00 0.11 0.03 -0.04 1.80 1.89 2dcwA4 ARG 26 HG2 -0.13 -0.01 -0.21 -0.04 1.67 1.28 2dcwA4 ARG 26 HG3 0.18 -0.02 -0.09 -0.04 1.67 1.70 2dcwA4 ARG 26 HD2 -0.07 0.01 -0.00 -0.04 3.22 3.13 2dcwA4 ARG 26 HD3 -0.22 -0.01 -0.04 -0.04 3.22 2.91 2dcwA4 ARG 27 H -0.06 0.08 0.08 -0.55 8.46 8.01 2dcwA4 ARG 27 HA -0.08 0.11 0.32 -0.75 4.34 3.93 2dcwA4 ARG 27 HB2 -0.08 0.00 0.01 -0.04 1.90 1.79 2dcwA4 ARG 27 HB3 -0.13 -0.07 -0.05 -0.04 1.80 1.51 2dcwA4 ARG 27 HG2 -0.14 0.08 -0.17 -0.04 1.67 1.40 2dcwA4 ARG 27 HG3 -0.13 0.01 -0.25 -0.04 1.67 1.26 2dcwA4 ARG 27 HD2 -0.09 -0.03 -0.02 -0.04 3.22 3.05 2dcwA4 ARG 27 HD3 -0.12 0.04 -0.01 -0.04 3.22 3.09 2dcwA4 ASP 28 H -0.18 0.15 0.12 -0.55 8.40 7.95 2dcwA4 ASP 28 HA 0.02 0.13 0.64 -0.75 4.63 4.68 2dcwA4 ASP 28 HB2 -0.49 -0.08 0.27 -0.04 2.71 2.37 2dcwA4 ASP 28 HB3 0.09 0.01 0.02 -0.04 2.70 2.78 2dcwA4 PHE 29 H -0.63 0.10 0.14 -0.55 8.34 7.40 2dcwA4 PHE 29 HA -0.00 0.22 0.61 -0.75 4.62 4.69 2dcwA4 PHE 29 HB2 0.00 0.08 -0.01 -0.04 3.15 3.18 2dcwA4 PHE 29 HB3 0.00 0.09 -0.08 -0.04 3.06 3.04 2dcwA4 PHE 29 HD2 0.01 0.10 -0.36 -0.04 7.28 6.98 2dcwA4 PHE 29 HE2 0.01 0.04 -0.09 -0.04 7.38 7.30 2dcwA4 PHE 29 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 2dcwA4 PRO 30 HA 0.02 -0.01 0.38 -0.51 4.44 4.33 2dcwA4 PRO 30 HB2 0.08 0.04 0.20 -0.04 2.28 2.56 2dcwA4 PRO 30 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2dcwA4 PRO 30 HG2 0.06 0.05 0.10 -0.04 2.03 2.20 2dcwA4 PRO 30 HG3 0.04 0.05 0.09 -0.04 2.03 2.16 2dcwA4 PRO 30 HD2 0.18 0.12 0.16 -0.04 3.68 4.11 2dcwA4 PRO 30 HD3 0.11 0.16 0.17 -0.04 3.65 4.05 2dcwA4 GLY 31 H -0.03 0.06 0.37 -0.55 8.43 8.29 2dcwA4 GLY 31 HA2 0.01 0.00 0.35 -0.51 4.01 3.85 2dcwA4 GLY 31 HA3 0.06 0.20 0.94 -0.51 4.01 4.70 2dcwA4 SER 32 H -0.16 0.08 0.31 -0.55 8.46 8.15 2dcwA4 SER 32 HA -0.24 0.21 0.97 -0.75 4.49 4.67 2dcwA4 SER 32 HB2 -0.55 0.03 0.26 -0.04 3.95 3.65 2dcwA4 SER 32 HB3 -0.40 0.04 0.18 -0.04 3.93 3.71 2dcwA4 ILE 33 H -0.07 0.08 0.26 -0.55 8.25 7.97 2dcwA4 ILE 33 HA -0.10 0.23 0.97 -0.75 4.18 4.53 2dcwA4 ILE 33 HB 0.05 0.07 0.02 -0.04 1.89 1.99 2dcwA4 ILE 33 HG12 0.28 -0.07 -0.11 -0.04 1.49 1.55 2dcwA4 ILE 33 HG13 -0.12 -0.01 0.13 -0.04 1.21 1.18 2dcwA4 ILE 33 HG23 0.13 -0.00 0.08 -0.04 0.93 1.10 2dcwA4 ILE 33 HD13 0.27 0.02 -0.00 -0.04 0.88 1.13 2dcwA4 PHE 34 H 0.12 -0.00 0.24 -0.55 8.34 8.14 2dcwA4 PHE 34 HA -0.11 0.09 1.01 -0.75 4.62 4.86 2dcwA4 PHE 34 HB2 -0.06 -0.03 0.11 -0.04 3.15 3.12 2dcwA4 PHE 34 HB3 -0.05 0.14 -0.01 -0.04 3.06 3.10 2dcwA4 PHE 34 HD2 -0.05 -0.10 -0.29 -0.04 7.28 6.80 2dcwA4 PHE 34 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.30 2dcwA4 PHE 34 HZ 0.01 0.04 -0.05 -0.04 7.32 7.27 2dcwA4 GLY 35 H -0.05 0.47 0.19 -0.55 8.43 8.49 2dcwA4 GLY 35 HA2 0.00 0.03 0.61 -0.51 4.01 4.14 2dcwA4 GLY 35 HA3 -0.04 0.25 0.47 -0.51 4.01 4.18 2dcwA4 THR 36 H 0.01 0.53 0.26 -0.55 8.28 8.53 2dcwA4 THR 36 HA 0.02 0.27 1.07 -0.75 4.39 4.99 2dcwA4 THR 36 HB 0.03 -0.03 -0.04 -0.04 4.32 4.24 2dcwA4 THR 36 HG23 0.03 -0.05 0.03 -0.04 1.22 1.20 2dcwA4 CYS 37 H 0.02 0.35 0.27 -0.55 8.50 8.59 2dcwA4 CYS 37 HA 0.04 0.21 0.97 -0.75 4.58 5.04 2dcwA4 CYS 37 HB2 0.01 -0.02 -0.18 -0.04 2.97 2.74 2dcwA4 CYS 37 HB3 0.01 0.07 0.02 -0.04 2.97 3.02 2dcwA4 SER 38 H -0.01 0.80 0.39 -0.55 8.46 9.09 2dcwA4 SER 38 HA -0.08 0.07 0.96 -0.75 4.49 4.69 2dcwA4 SER 38 HB2 0.01 0.03 -0.00 -0.04 3.95 3.94 2dcwA4 SER 38 HB3 -0.08 -0.00 0.13 -0.04 3.93 3.93 2dcwA4 ARG 39 H -0.31 0.11 0.18 -0.55 8.46 7.89 2dcwA4 ARG 39 HA -1.31 0.15 0.74 -0.75 4.34 3.16 2dcwA4 ARG 39 HB2 -0.75 0.12 -0.00 -0.04 1.90 1.23 2dcwA4 ARG 39 HB3 -0.91 -0.03 0.07 -0.04 1.80 0.90 2dcwA4 ARG 39 HG2 -0.27 -0.06 0.12 -0.04 1.67 1.42 2dcwA4 ARG 39 HG3 -0.23 0.03 -0.04 -0.04 1.67 1.39 2dcwA4 ARG 39 HD2 -0.13 0.04 0.04 -0.04 3.22 3.13 2dcwA4 ARG 39 HD3 -0.19 -0.09 0.13 -0.04 3.22 3.03 2dcwA4 ARG 40 H -0.64 0.98 0.44 -0.55 8.46 8.69 2dcwA4 ARG 40 HA -0.21 0.03 0.50 -0.75 4.34 3.91 2dcwA4 ARG 40 HB2 -0.17 -0.03 -0.17 -0.04 1.90 1.49 2dcwA4 ARG 40 HB3 -0.07 -0.03 0.21 -0.04 1.80 1.86 2dcwA4 ARG 40 HG2 0.08 0.02 -0.07 -0.04 1.67 1.66 2dcwA4 ARG 40 HG3 0.38 0.00 -0.04 -0.04 1.67 1.97 2dcwA4 ARG 40 HD2 0.17 -0.02 -0.16 -0.04 3.22 3.17 2dcwA4 ARG 40 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 2dcwA4 ASN 41 H -0.03 0.29 0.28 -0.55 8.53 8.51 2dcwA4 ASN 41 HA 0.00 0.22 0.85 -0.75 4.76 5.08 2dcwA4 ASN 41 HB2 -0.02 0.06 0.05 -0.04 2.88 2.93 2dcwA4 ASN 41 HB3 0.04 -0.13 0.11 -0.04 2.79 2.77 2dcwA4 ASN 41 HD21 -0.05 -0.00 -0.01 -0.04 7.03 6.93 2dcwA4 ASN 41 HD22 -0.08 -0.00 -0.04 -0.04 7.74 7.57 2dcwA4 PHE 42 H 0.17 0.14 0.05 -0.55 8.34 8.15 2dcwA4 PHE 42 HA 0.01 0.13 0.22 -0.75 4.62 4.22 2dcwA4 PHE 42 HB2 -0.00 0.01 0.08 -0.04 3.15 3.20 2dcwA4 PHE 42 HB3 -0.00 0.01 0.09 -0.04 3.06 3.11 2dcwA4 PHE 42 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 2dcwA4 PHE 42 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 2dcwA4 PHE 42 HZ -0.00 -0.00 0.01 -0.04 7.32 7.28