============================================================================= 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 18.716 -9.424 6.565 -99.200 -91.000 PHE 6 1.000 2.294 -10.743 4.651 -99.200 -91.000 TYR 14 0.840 5.309 11.513 -3.017 -99.200 -91.000 PHE 21 1.000 6.661 -11.779 -7.967 -99.200 -91.000 TYR 23 0.840 -0.073 -9.241 -0.523 -99.200 -91.000 TYR 24 0.840 -2.514 -2.279 -4.758 -99.200 -91.000 PHE 29 1.000 -6.995 11.077 3.839 -99.200 -91.000 PHE 34 1.000 4.790 8.117 4.895 -99.200 -91.000 PHE 42 1.000 -6.667 -13.059 -2.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA3 TYR 1 HA 0.00 -0.04 0.16 -0.75 4.56 3.93 2dcwA3 TYR 1 HB2 0.00 -0.00 0.00 -0.04 3.06 3.02 2dcwA3 TYR 1 HB3 0.00 -0.01 -0.16 -0.04 2.98 2.78 2dcwA3 TYR 1 HD2 -0.00 -0.01 0.02 -0.04 7.15 7.12 2dcwA3 TYR 1 HE2 -0.00 0.01 0.01 -0.04 6.85 6.83 2dcwA3 ILE 2 H 0.26 0.13 0.05 -0.55 8.25 8.13 2dcwA3 ILE 2 HA 0.08 0.20 0.99 -0.75 4.18 4.69 2dcwA3 ILE 2 HB 0.05 0.01 0.02 -0.04 1.89 1.93 2dcwA3 ILE 2 HG12 -0.00 0.00 0.05 -0.04 1.49 1.50 2dcwA3 ILE 2 HG13 0.13 -0.02 0.25 -0.04 1.21 1.52 2dcwA3 ILE 2 HG23 0.01 0.02 -0.13 -0.04 0.93 0.78 2dcwA3 ILE 2 HD13 0.04 -0.00 0.03 -0.04 0.88 0.90 2dcwA3 THR 3 H 0.07 0.29 0.11 -0.55 8.28 8.21 2dcwA3 THR 3 HA 0.06 0.13 0.65 -0.75 4.39 4.48 2dcwA3 THR 3 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2dcwA3 THR 3 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 2dcwA3 CYS 4 H 0.04 0.14 0.13 -0.55 8.50 8.26 2dcwA3 CYS 4 HA 0.05 0.29 0.83 -0.75 4.58 4.99 2dcwA3 CYS 4 HB2 0.08 -0.02 -0.16 -0.04 2.97 2.83 2dcwA3 CYS 4 HB3 0.08 0.09 -0.17 -0.04 2.97 2.93 2dcwA3 LEU 5 H 0.04 0.21 0.06 -0.55 8.37 8.13 2dcwA3 LEU 5 HA 0.03 0.14 0.65 -0.75 4.35 4.42 2dcwA3 LEU 5 HB2 0.00 -0.06 0.05 -0.04 1.64 1.60 2dcwA3 LEU 5 HB3 -0.02 0.05 -0.12 -0.04 1.64 1.50 2dcwA3 LEU 5 HG 0.01 0.02 -0.13 -0.04 1.64 1.50 2dcwA3 LEU 5 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.75 2dcwA3 LEU 5 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 2dcwA3 PHE 6 H 0.08 0.17 0.14 -0.55 8.34 8.18 2dcwA3 PHE 6 HA -0.30 0.11 0.70 -0.75 4.62 4.37 2dcwA3 PHE 6 HB2 -0.11 0.03 0.02 -0.04 3.15 3.05 2dcwA3 PHE 6 HB3 -0.12 0.09 -0.02 -0.04 3.06 2.97 2dcwA3 PHE 6 HD2 -0.16 0.06 -0.01 -0.04 7.28 7.13 2dcwA3 PHE 6 HE2 -0.07 0.02 0.01 -0.04 7.38 7.29 2dcwA3 PHE 6 HZ -0.04 0.01 0.01 -0.04 7.32 7.26 2dcwA3 ARG 7 H -1.96 0.10 0.08 -0.55 8.46 6.12 2dcwA3 ARG 7 HA -0.44 0.09 0.31 -0.75 4.34 3.54 2dcwA3 ARG 7 HB2 -0.35 0.06 0.02 -0.04 1.90 1.59 2dcwA3 ARG 7 HB3 -0.68 -0.04 0.05 -0.04 1.80 1.09 2dcwA3 ARG 7 HG2 -1.47 0.00 0.05 -0.04 1.67 0.22 2dcwA3 ARG 7 HG3 -1.76 -0.04 0.10 -0.04 1.67 -0.07 2dcwA3 ARG 7 HD2 -0.21 0.03 -0.07 -0.04 3.22 2.93 2dcwA3 ARG 7 HD3 -0.22 0.00 -0.02 -0.04 3.22 2.94 2dcwA3 GLY 8 H -0.17 0.49 0.34 -0.55 8.43 8.54 2dcwA3 GLY 8 HA2 -0.07 0.02 0.40 -0.51 4.01 3.84 2dcwA3 GLY 8 HA3 -0.07 0.07 0.54 -0.51 4.01 4.05 2dcwA3 ALA 9 H -0.10 0.06 0.07 -0.55 8.40 7.88 2dcwA3 ALA 9 HA -0.01 0.21 0.79 -0.75 4.34 4.58 2dcwA3 ALA 9 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 2dcwA3 ARG 10 H 0.01 0.16 0.15 -0.55 8.46 8.22 2dcwA3 ARG 10 HA 0.02 0.32 1.02 -0.75 4.34 4.95 2dcwA3 ARG 10 HB2 0.04 -0.04 0.18 -0.04 1.90 2.04 2dcwA3 ARG 10 HB3 0.10 -0.00 0.01 -0.04 1.80 1.87 2dcwA3 ARG 10 HG2 0.05 0.03 0.02 -0.04 1.67 1.73 2dcwA3 ARG 10 HG3 0.02 0.02 -0.11 -0.04 1.67 1.55 2dcwA3 ARG 10 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2dcwA3 ARG 10 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 2dcwA3 CYS 11 H -0.01 0.52 0.14 -0.55 8.50 8.60 2dcwA3 CYS 11 HA -0.05 0.17 0.80 -0.75 4.58 4.75 2dcwA3 CYS 11 HB2 -0.10 0.07 -0.02 -0.04 2.97 2.88 2dcwA3 CYS 11 HB3 -0.06 -0.00 -0.30 -0.04 2.97 2.57 2dcwA3 ARG 12 H -0.28 0.18 0.14 -0.55 8.46 7.96 2dcwA3 ARG 12 HA -0.53 0.12 1.08 -0.75 4.34 4.26 2dcwA3 ARG 12 HB2 -1.01 0.15 0.20 -0.04 1.90 1.20 2dcwA3 ARG 12 HB3 -2.78 -0.02 -0.02 -0.04 1.80 -1.06 2dcwA3 ARG 12 HG2 -0.35 -0.08 -0.19 -0.04 1.67 1.01 2dcwA3 ARG 12 HG3 -0.48 0.06 -0.14 -0.04 1.67 1.07 2dcwA3 ARG 12 HD2 -0.48 -0.01 -0.08 -0.04 3.22 2.61 2dcwA3 ARG 12 HD3 -0.20 -0.05 0.08 -0.04 3.22 3.02 2dcwA3 VAL 13 H -0.49 0.53 0.19 -0.55 8.24 7.92 2dcwA3 VAL 13 HA -0.29 0.07 0.34 -0.75 4.13 3.50 2dcwA3 VAL 13 HB -0.56 0.04 0.01 -0.04 2.12 1.56 2dcwA3 VAL 13 HG13 -0.29 0.00 -0.03 -0.04 0.97 0.61 2dcwA3 VAL 13 HG23 -1.62 0.03 0.16 -0.04 0.95 -0.53 2dcwA3 TYR 14 H -0.60 0.07 -0.08 -0.55 8.29 7.12 2dcwA3 TYR 14 HA -0.06 0.21 0.65 -0.75 4.56 4.61 2dcwA3 TYR 14 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.98 2dcwA3 TYR 14 HB3 -0.04 0.04 0.16 -0.04 2.98 3.09 2dcwA3 TYR 14 HD2 -0.04 0.04 -0.02 -0.04 7.15 7.09 2dcwA3 TYR 14 HE2 -0.02 0.00 -0.00 -0.04 6.85 6.79 2dcwA3 SER 15 H -0.16 0.26 -0.88 -0.55 8.46 7.14 2dcwA3 SER 15 HA -0.05 -0.02 0.35 -0.75 4.49 4.01 2dcwA3 SER 15 HB2 -0.18 -0.16 0.16 -0.04 3.95 3.73 2dcwA3 SER 15 HB3 -0.08 0.17 -0.07 -0.04 3.93 3.91 2dcwA3 GLY 16 H -0.01 -0.01 0.10 -0.55 8.43 7.96 2dcwA3 GLY 16 HA2 0.01 0.10 0.39 -0.51 4.01 4.00 2dcwA3 GLY 16 HA3 0.01 -0.09 0.44 -0.51 4.01 3.86 2dcwA3 ARG 17 H 0.01 0.03 0.13 -0.55 8.46 8.08 2dcwA3 ARG 17 HA 0.01 0.08 0.45 -0.75 4.34 4.12 2dcwA3 ARG 17 HB2 0.02 -0.04 0.16 -0.04 1.90 1.99 2dcwA3 ARG 17 HB3 0.02 0.16 0.03 -0.04 1.80 1.97 2dcwA3 ARG 17 HG2 0.01 -0.11 0.17 -0.04 1.67 1.69 2dcwA3 ARG 17 HG3 0.02 -0.01 0.07 -0.04 1.67 1.70 2dcwA3 ARG 17 HD2 0.02 0.12 0.00 -0.04 3.22 3.33 2dcwA3 ARG 17 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 2dcwA3 SER 18 H 0.00 0.03 0.15 -0.55 8.46 8.10 2dcwA3 SER 18 HA 0.00 0.07 0.42 -0.75 4.49 4.23 2dcwA3 SER 18 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 2dcwA3 SER 18 HB3 0.02 -0.02 0.22 -0.04 3.93 4.10 2dcwA3 CYS 19 H 0.04 -0.00 0.11 -0.55 8.50 8.09 2dcwA3 CYS 19 HA 0.03 -0.05 0.40 -0.75 4.58 4.20 2dcwA3 CYS 19 HB2 0.09 0.02 -0.61 -0.04 2.97 2.43 2dcwA3 CYS 19 HB3 0.10 -0.02 -0.13 -0.04 2.97 2.88 2dcwA3 CYS 20 H 0.08 0.51 0.15 -0.55 8.50 8.69 2dcwA3 CYS 20 HA 0.14 0.05 0.30 -0.75 4.58 4.32 2dcwA3 CYS 20 HB2 0.18 -0.00 0.01 -0.04 2.97 3.11 2dcwA3 CYS 20 HB3 0.25 -0.05 0.08 -0.04 2.97 3.20 2dcwA3 PHE 21 H 0.33 0.11 0.11 -0.55 8.34 8.33 2dcwA3 PHE 21 HA 0.07 0.09 0.48 -0.75 4.62 4.51 2dcwA3 PHE 21 HB2 0.08 -0.01 0.17 -0.04 3.15 3.34 2dcwA3 PHE 21 HB3 0.08 0.02 0.12 -0.04 3.06 3.23 2dcwA3 PHE 21 HD2 0.04 -0.00 -0.05 -0.04 7.28 7.23 2dcwA3 PHE 21 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 2dcwA3 PHE 21 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2dcwA3 GLY 22 H -0.12 0.27 0.23 -0.55 8.43 8.26 2dcwA3 GLY 22 HA2 -0.08 -0.01 0.34 -0.51 4.01 3.76 2dcwA3 GLY 22 HA3 -0.06 0.20 0.79 -0.51 4.01 4.43 2dcwA3 TYR 23 H 0.19 0.42 -0.46 -0.55 8.29 7.89 2dcwA3 TYR 23 HA 0.08 -0.04 1.00 -0.75 4.56 4.84 2dcwA3 TYR 23 HB2 -0.00 -0.00 -0.13 -0.04 3.06 2.88 2dcwA3 TYR 23 HB3 -0.06 0.07 -0.12 -0.04 2.98 2.83 2dcwA3 TYR 23 HD2 -0.07 0.02 -0.54 -0.04 7.15 6.53 2dcwA3 TYR 23 HE2 -0.15 0.04 -0.06 -0.04 6.85 6.64 2dcwA3 TYR 24 H 0.23 0.76 0.33 -0.55 8.29 9.06 2dcwA3 TYR 24 HA -0.01 0.02 0.77 -0.75 4.56 4.59 2dcwA3 TYR 24 HB2 -0.04 -0.01 0.15 -0.04 3.06 3.12 2dcwA3 TYR 24 HB3 -0.04 0.03 -0.19 -0.04 2.98 2.73 2dcwA3 TYR 24 HD2 -0.05 -0.03 -0.06 -0.04 7.15 6.97 2dcwA3 TYR 24 HE2 -0.05 0.10 -0.46 -0.04 6.85 6.41 2dcwA3 CYS 25 H 0.04 0.16 0.15 -0.55 8.50 8.30 2dcwA3 CYS 25 HA -0.20 0.09 0.72 -0.75 4.58 4.43 2dcwA3 CYS 25 HB2 -0.08 -0.02 -0.05 -0.04 2.97 2.78 2dcwA3 CYS 25 HB3 -0.08 0.05 -0.02 -0.04 2.97 2.88 2dcwA3 ARG 26 H -0.22 0.49 0.20 -0.55 8.46 8.38 2dcwA3 ARG 26 HA -0.13 0.14 0.86 -0.75 4.34 4.45 2dcwA3 ARG 26 HB2 -0.25 0.12 0.06 -0.04 1.90 1.80 2dcwA3 ARG 26 HB3 -0.12 0.08 -0.03 -0.04 1.80 1.68 2dcwA3 ARG 26 HG2 -0.52 0.12 -0.33 -0.04 1.67 0.91 2dcwA3 ARG 26 HG3 -0.59 -0.07 -0.18 -0.04 1.67 0.80 2dcwA3 ARG 26 HD2 0.03 -0.01 0.02 -0.04 3.22 3.21 2dcwA3 ARG 26 HD3 0.25 0.00 -0.06 -0.04 3.22 3.37 2dcwA3 ARG 27 H -0.08 0.17 0.06 -0.55 8.46 8.05 2dcwA3 ARG 27 HA -0.14 0.10 0.59 -0.75 4.34 4.13 2dcwA3 ARG 27 HB2 -0.18 -0.05 -0.07 -0.04 1.90 1.56 2dcwA3 ARG 27 HB3 -0.14 0.03 -0.10 -0.04 1.80 1.54 2dcwA3 ARG 27 HG2 -0.06 0.00 -0.03 -0.04 1.67 1.54 2dcwA3 ARG 27 HG3 -0.08 -0.00 -0.36 -0.04 1.67 1.18 2dcwA3 ARG 27 HD2 -0.06 0.03 -0.04 -0.04 3.22 3.11 2dcwA3 ARG 27 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.08 2dcwA3 ASP 28 H -0.22 0.17 0.11 -0.55 8.40 7.92 2dcwA3 ASP 28 HA -0.02 0.08 0.43 -0.75 4.63 4.37 2dcwA3 ASP 28 HB2 -0.57 -0.06 0.24 -0.04 2.71 2.28 2dcwA3 ASP 28 HB3 0.07 0.04 0.02 -0.04 2.70 2.79 2dcwA3 PHE 29 H -0.66 0.08 0.03 -0.55 8.34 7.24 2dcwA3 PHE 29 HA -0.00 0.23 0.59 -0.75 4.62 4.68 2dcwA3 PHE 29 HB2 0.00 0.09 -0.04 -0.04 3.15 3.16 2dcwA3 PHE 29 HB3 0.00 0.09 -0.06 -0.04 3.06 3.05 2dcwA3 PHE 29 HD2 0.00 0.10 -0.37 -0.04 7.28 6.97 2dcwA3 PHE 29 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 2dcwA3 PHE 29 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2dcwA3 PRO 30 HA 0.03 -0.01 0.38 -0.51 4.44 4.33 2dcwA3 PRO 30 HB2 0.07 0.05 0.12 -0.04 2.28 2.48 2dcwA3 PRO 30 HB3 0.05 0.03 0.12 -0.04 2.02 2.17 2dcwA3 PRO 30 HG2 0.11 0.04 0.12 -0.04 2.03 2.25 2dcwA3 PRO 30 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 2dcwA3 PRO 30 HD2 0.20 0.12 0.20 -0.04 3.68 4.15 2dcwA3 PRO 30 HD3 0.09 0.15 0.13 -0.04 3.65 3.99 2dcwA3 GLY 31 H -0.01 0.04 0.36 -0.55 8.43 8.27 2dcwA3 GLY 31 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 2dcwA3 GLY 31 HA3 0.09 0.21 0.94 -0.51 4.01 4.74 2dcwA3 SER 32 H -0.13 0.03 0.28 -0.55 8.46 8.09 2dcwA3 SER 32 HA -0.16 0.22 0.94 -0.75 4.49 4.74 2dcwA3 SER 32 HB2 -0.91 0.07 0.10 -0.04 3.95 3.16 2dcwA3 SER 32 HB3 -0.34 -0.09 0.07 -0.04 3.93 3.53 2dcwA3 ILE 33 H -0.04 0.10 0.25 -0.55 8.25 8.02 2dcwA3 ILE 33 HA -0.15 0.20 0.99 -0.75 4.18 4.47 2dcwA3 ILE 33 HB 0.12 0.07 0.00 -0.04 1.89 2.05 2dcwA3 ILE 33 HG12 0.32 -0.01 -0.11 -0.04 1.49 1.66 2dcwA3 ILE 33 HG13 0.04 -0.07 0.14 -0.04 1.21 1.28 2dcwA3 ILE 33 HG23 0.25 0.01 0.08 -0.04 0.93 1.23 2dcwA3 ILE 33 HD13 0.29 0.02 -0.00 -0.04 0.88 1.15 2dcwA3 PHE 34 H 0.09 0.03 0.25 -0.55 8.34 8.17 2dcwA3 PHE 34 HA -0.10 0.16 1.08 -0.75 4.62 5.00 2dcwA3 PHE 34 HB2 -0.06 -0.05 0.10 -0.04 3.15 3.10 2dcwA3 PHE 34 HB3 -0.06 0.13 -0.00 -0.04 3.06 3.09 2dcwA3 PHE 34 HD2 -0.03 -0.07 -0.26 -0.04 7.28 6.88 2dcwA3 PHE 34 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 2dcwA3 PHE 34 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 2dcwA3 GLY 35 H -0.06 0.95 0.40 -0.55 8.43 9.17 2dcwA3 GLY 35 HA2 -0.04 0.07 0.79 -0.51 4.01 4.32 2dcwA3 GLY 35 HA3 -0.10 0.18 0.56 -0.51 4.01 4.15 2dcwA3 THR 36 H -0.09 0.32 0.22 -0.55 8.28 8.18 2dcwA3 THR 36 HA -0.05 0.37 1.14 -0.75 4.39 5.08 2dcwA3 THR 36 HB -0.07 -0.03 -0.04 -0.04 4.32 4.14 2dcwA3 THR 36 HG23 -0.05 0.03 0.06 -0.04 1.22 1.21 2dcwA3 CYS 37 H -0.10 0.35 0.24 -0.55 8.50 8.45 2dcwA3 CYS 37 HA -0.21 0.18 0.95 -0.75 4.58 4.74 2dcwA3 CYS 37 HB2 -0.10 -0.04 -0.12 -0.04 2.97 2.67 2dcwA3 CYS 37 HB3 -0.13 -0.05 0.06 -0.04 2.97 2.81 2dcwA3 SER 38 H -0.38 0.54 0.28 -0.55 8.46 8.35 2dcwA3 SER 38 HA -0.05 0.11 0.91 -0.75 4.49 4.70 2dcwA3 SER 38 HB2 -0.32 0.04 -0.07 -0.04 3.95 3.57 2dcwA3 SER 38 HB3 -0.04 0.04 0.06 -0.04 3.93 3.95 2dcwA3 ARG 39 H 0.01 0.15 0.13 -0.55 8.46 8.20 2dcwA3 ARG 39 HA -0.39 0.05 0.61 -0.75 4.34 3.86 2dcwA3 ARG 39 HB2 -0.66 -0.14 0.03 -0.04 1.90 1.09 2dcwA3 ARG 39 HB3 -0.53 0.03 0.08 -0.04 1.80 1.33 2dcwA3 ARG 39 HG2 -0.42 0.05 0.04 -0.04 1.67 1.29 2dcwA3 ARG 39 HG3 -0.11 -0.01 0.15 -0.04 1.67 1.65 2dcwA3 ARG 39 HD2 -0.06 0.11 -0.29 -0.04 3.22 2.93 2dcwA3 ARG 39 HD3 -0.41 -0.20 -0.15 -0.04 3.22 2.42 2dcwA3 ARG 40 H -0.10 0.58 0.46 -0.55 8.46 8.84 2dcwA3 ARG 40 HA -0.34 0.09 0.41 -0.75 4.34 3.74 2dcwA3 ARG 40 HB2 -0.12 0.18 0.03 -0.04 1.90 1.96 2dcwA3 ARG 40 HB3 -0.18 -0.03 -0.01 -0.04 1.80 1.54 2dcwA3 ARG 40 HG2 -1.09 0.01 -0.01 -0.04 1.67 0.53 2dcwA3 ARG 40 HG3 -0.33 0.00 -0.13 -0.04 1.67 1.17 2dcwA3 ARG 40 HD2 -0.23 0.00 -0.10 -0.04 3.22 2.85 2dcwA3 ARG 40 HD3 -0.36 0.00 -0.04 -0.04 3.22 2.78 2dcwA3 ASN 41 H -0.14 0.11 0.03 -0.55 8.53 7.99 2dcwA3 ASN 41 HA 0.03 0.18 0.41 -0.75 4.76 4.62 2dcwA3 ASN 41 HB2 -0.06 -0.04 -0.30 -0.04 2.88 2.44 2dcwA3 ASN 41 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.87 2dcwA3 ASN 41 HD21 0.04 -0.04 0.09 -0.04 7.03 7.08 2dcwA3 ASN 41 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2dcwA3 PHE 42 H -0.20 0.08 -0.09 -0.55 8.34 7.58 2dcwA3 PHE 42 HA -0.15 0.03 0.18 -0.75 4.62 3.92 2dcwA3 PHE 42 HB2 -0.04 0.15 -0.46 -0.04 3.15 2.76 2dcwA3 PHE 42 HB3 -0.03 0.03 0.10 -0.04 3.06 3.12 2dcwA3 PHE 42 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 2dcwA3 PHE 42 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2dcwA3 PHE 42 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28