============================================================================= 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 21.275 -5.458 5.787 -99.200 -91.000 PHE 6 1.000 2.934 -11.099 4.525 -99.200 -91.000 TYR 14 0.840 5.623 11.596 -2.521 -99.200 -91.000 PHE 21 1.000 5.062 -11.434 -8.813 -99.200 -91.000 TYR 23 0.840 -0.633 -9.320 -0.661 -99.200 -91.000 TYR 24 0.840 -3.021 -2.395 -5.016 -99.200 -91.000 PHE 29 1.000 -6.791 11.477 3.648 -99.200 -91.000 PHE 34 1.000 4.543 8.528 5.178 -99.200 -91.000 PHE 42 1.000 -10.013 -12.905 -4.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcwA12 TYR 1 HA 0.00 -0.00 0.20 -0.75 4.56 4.01 2dcwA12 TYR 1 HB2 -0.00 -0.03 0.04 -0.04 3.06 3.03 2dcwA12 TYR 1 HB3 0.00 0.02 -0.10 -0.04 2.98 2.86 2dcwA12 TYR 1 HD2 0.00 -0.00 0.02 -0.04 7.15 7.12 2dcwA12 TYR 1 HE2 0.00 0.00 0.01 -0.04 6.85 6.83 2dcwA12 ILE 2 H 0.10 0.22 0.02 -0.55 8.25 8.04 2dcwA12 ILE 2 HA 0.04 0.21 0.81 -0.75 4.18 4.49 2dcwA12 ILE 2 HB 0.04 -0.02 0.18 -0.04 1.89 2.05 2dcwA12 ILE 2 HG12 0.06 -0.01 -0.02 -0.04 1.49 1.49 2dcwA12 ILE 2 HG13 0.04 0.02 -0.06 -0.04 1.21 1.17 2dcwA12 ILE 2 HG23 0.08 0.01 -0.24 -0.04 0.93 0.74 2dcwA12 ILE 2 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 2dcwA12 THR 3 H 0.03 0.18 -0.08 -0.55 8.28 7.86 2dcwA12 THR 3 HA 0.02 0.13 0.82 -0.75 4.39 4.61 2dcwA12 THR 3 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 2dcwA12 THR 3 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2dcwA12 CYS 4 H 0.03 0.09 0.12 -0.55 8.50 8.19 2dcwA12 CYS 4 HA 0.03 0.22 0.69 -0.75 4.58 4.76 2dcwA12 CYS 4 HB2 0.06 0.07 -0.20 -0.04 2.97 2.86 2dcwA12 CYS 4 HB3 0.06 0.05 -0.07 -0.04 2.97 2.97 2dcwA12 LEU 5 H 0.03 0.26 0.03 -0.55 8.37 8.14 2dcwA12 LEU 5 HA 0.03 0.05 0.38 -0.75 4.35 4.06 2dcwA12 LEU 5 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 2dcwA12 LEU 5 HB3 -0.02 0.02 -0.15 -0.04 1.64 1.46 2dcwA12 LEU 5 HG -0.01 0.02 -0.04 -0.04 1.64 1.58 2dcwA12 LEU 5 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.73 2dcwA12 LEU 5 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2dcwA12 PHE 6 H 0.12 0.14 0.18 -0.55 8.34 8.22 2dcwA12 PHE 6 HA -0.17 0.11 0.74 -0.75 4.62 4.54 2dcwA12 PHE 6 HB2 -0.07 0.06 0.05 -0.04 3.15 3.15 2dcwA12 PHE 6 HB3 -0.07 0.02 0.04 -0.04 3.06 3.01 2dcwA12 PHE 6 HD2 -0.12 0.03 -0.00 -0.04 7.28 7.15 2dcwA12 PHE 6 HE2 -0.10 0.01 0.01 -0.04 7.38 7.26 2dcwA12 PHE 6 HZ -0.06 -0.01 0.01 -0.04 7.32 7.22 2dcwA12 ARG 7 H -1.58 0.11 0.09 -0.55 8.46 6.52 2dcwA12 ARG 7 HA -0.31 0.06 0.30 -0.75 4.34 3.63 2dcwA12 ARG 7 HB2 -0.30 0.05 -0.04 -0.04 1.90 1.57 2dcwA12 ARG 7 HB3 -0.54 0.00 0.02 -0.04 1.80 1.24 2dcwA12 ARG 7 HG2 -1.31 0.02 0.04 -0.04 1.67 0.37 2dcwA12 ARG 7 HG3 -2.67 -0.07 0.12 -0.04 1.67 -0.99 2dcwA12 ARG 7 HD2 -0.21 0.02 -0.05 -0.04 3.22 2.93 2dcwA12 ARG 7 HD3 -0.22 0.00 -0.01 -0.04 3.22 2.95 2dcwA12 GLY 8 H -0.13 0.24 0.19 -0.55 8.43 8.19 2dcwA12 GLY 8 HA2 -0.05 -0.00 0.38 -0.51 4.01 3.83 2dcwA12 GLY 8 HA3 -0.05 0.18 0.85 -0.51 4.01 4.49 2dcwA12 ALA 9 H -0.06 0.33 -0.09 -0.55 8.40 8.03 2dcwA12 ALA 9 HA -0.00 0.14 0.69 -0.75 4.34 4.41 2dcwA12 ALA 9 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.43 2dcwA12 ARG 10 H -0.01 0.14 0.20 -0.55 8.46 8.23 2dcwA12 ARG 10 HA -0.04 0.09 1.06 -0.75 4.34 4.70 2dcwA12 ARG 10 HB2 0.01 -0.06 0.14 -0.04 1.90 1.96 2dcwA12 ARG 10 HB3 0.01 0.04 0.06 -0.04 1.80 1.86 2dcwA12 ARG 10 HG2 0.00 0.15 0.11 -0.04 1.67 1.89 2dcwA12 ARG 10 HG3 0.00 -0.01 -0.09 -0.04 1.67 1.53 2dcwA12 ARG 10 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 2dcwA12 ARG 10 HD3 0.04 -0.04 0.01 -0.04 3.22 3.20 2dcwA12 CYS 11 H -0.09 0.41 -0.09 -0.55 8.50 8.18 2dcwA12 CYS 11 HA -0.17 0.13 0.71 -0.75 4.58 4.50 2dcwA12 CYS 11 HB2 -0.12 0.12 -0.09 -0.04 2.97 2.84 2dcwA12 CYS 11 HB3 -0.08 0.06 -0.28 -0.04 2.97 2.62 2dcwA12 ARG 12 H -0.34 0.16 0.10 -0.55 8.46 7.83 2dcwA12 ARG 12 HA -0.36 0.04 0.97 -0.75 4.34 4.24 2dcwA12 ARG 12 HB2 -0.53 0.01 0.09 -0.04 1.90 1.44 2dcwA12 ARG 12 HB3 -2.11 -0.01 0.04 -0.04 1.80 -0.32 2dcwA12 ARG 12 HG2 -0.36 -0.05 0.02 -0.04 1.67 1.24 2dcwA12 ARG 12 HG3 -0.39 0.06 -0.15 -0.04 1.67 1.16 2dcwA12 ARG 12 HD2 -0.44 0.06 -0.04 -0.04 3.22 2.76 2dcwA12 ARG 12 HD3 -1.63 -0.00 -0.06 -0.04 3.22 1.49 2dcwA12 VAL 13 H -0.31 0.73 0.32 -0.55 8.24 8.43 2dcwA12 VAL 13 HA -0.23 0.08 0.39 -0.75 4.13 3.61 2dcwA12 VAL 13 HB -0.51 0.02 0.03 -0.04 2.12 1.62 2dcwA12 VAL 13 HG13 -0.23 0.01 -0.01 -0.04 0.97 0.71 2dcwA12 VAL 13 HG23 -1.53 -0.01 0.17 -0.04 0.95 -0.46 2dcwA12 TYR 14 H -0.46 0.06 -0.05 -0.55 8.29 7.28 2dcwA12 TYR 14 HA -0.03 0.22 0.64 -0.75 4.56 4.64 2dcwA12 TYR 14 HB2 -0.00 -0.04 0.04 -0.04 3.06 3.02 2dcwA12 TYR 14 HB3 -0.00 0.04 0.14 -0.04 2.98 3.12 2dcwA12 TYR 14 HD2 0.03 0.03 -0.02 -0.04 7.15 7.15 2dcwA12 TYR 14 HE2 0.03 -0.00 0.00 -0.04 6.85 6.84 2dcwA12 SER 15 H -0.12 0.19 -0.94 -0.55 8.46 7.05 2dcwA12 SER 15 HA -0.07 -0.04 0.31 -0.75 4.49 3.93 2dcwA12 SER 15 HB2 -0.12 -0.11 0.09 -0.04 3.95 3.78 2dcwA12 SER 15 HB3 -0.17 0.04 0.08 -0.04 3.93 3.83 2dcwA12 GLY 16 H -0.04 -0.01 0.08 -0.55 8.43 7.92 2dcwA12 GLY 16 HA2 -0.00 0.11 0.40 -0.51 4.01 4.01 2dcwA12 GLY 16 HA3 -0.01 -0.09 0.43 -0.51 4.01 3.82 2dcwA12 ARG 17 H -0.01 0.03 0.12 -0.55 8.46 8.05 2dcwA12 ARG 17 HA 0.00 0.03 0.40 -0.75 4.34 4.03 2dcwA12 ARG 17 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 2dcwA12 ARG 17 HB3 0.01 0.16 0.00 -0.04 1.80 1.93 2dcwA12 ARG 17 HG2 0.01 -0.01 0.07 -0.04 1.67 1.71 2dcwA12 ARG 17 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 2dcwA12 ARG 17 HD2 0.03 0.02 -0.00 -0.04 3.22 3.22 2dcwA12 ARG 17 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 2dcwA12 SER 18 H 0.01 0.03 0.14 -0.55 8.46 8.09 2dcwA12 SER 18 HA -0.00 0.09 0.40 -0.75 4.49 4.23 2dcwA12 SER 18 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 2dcwA12 SER 18 HB3 0.02 -0.09 0.19 -0.04 3.93 4.00 2dcwA12 CYS 19 H 0.03 0.01 0.11 -0.55 8.50 8.10 2dcwA12 CYS 19 HA 0.02 -0.02 0.40 -0.75 4.58 4.23 2dcwA12 CYS 19 HB2 0.06 0.01 -0.13 -0.04 2.97 2.86 2dcwA12 CYS 19 HB3 0.08 0.01 -0.10 -0.04 2.97 2.92 2dcwA12 CYS 20 H 0.06 0.39 0.11 -0.55 8.50 8.51 2dcwA12 CYS 20 HA 0.11 0.03 0.37 -0.75 4.58 4.35 2dcwA12 CYS 20 HB2 0.05 -0.01 0.03 -0.04 2.97 2.99 2dcwA12 CYS 20 HB3 0.15 -0.02 0.06 -0.04 2.97 3.11 2dcwA12 PHE 21 H 0.27 0.09 0.14 -0.55 8.34 8.29 2dcwA12 PHE 21 HA 0.08 0.06 0.45 -0.75 4.62 4.46 2dcwA12 PHE 21 HB2 0.06 0.01 0.17 -0.04 3.15 3.35 2dcwA12 PHE 21 HB3 0.08 0.00 0.12 -0.04 3.06 3.23 2dcwA12 PHE 21 HD2 0.05 0.01 -0.08 -0.04 7.28 7.22 2dcwA12 PHE 21 HE2 0.02 0.01 -0.01 -0.04 7.38 7.37 2dcwA12 PHE 21 HZ 0.01 0.00 0.00 -0.04 7.32 7.30 2dcwA12 GLY 22 H -0.26 0.19 0.19 -0.55 8.43 8.00 2dcwA12 GLY 22 HA2 -0.05 0.01 0.40 -0.51 4.01 3.85 2dcwA12 GLY 22 HA3 0.18 0.19 0.77 -0.51 4.01 4.64 2dcwA12 TYR 23 H 0.26 0.56 -0.34 -0.55 8.29 8.22 2dcwA12 TYR 23 HA 0.08 -0.02 1.11 -0.75 4.56 4.99 2dcwA12 TYR 23 HB2 0.01 0.00 -0.08 -0.04 3.06 2.95 2dcwA12 TYR 23 HB3 -0.06 0.08 -0.13 -0.04 2.98 2.83 2dcwA12 TYR 23 HD2 -0.03 0.05 -0.46 -0.04 7.15 6.67 2dcwA12 TYR 23 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 2dcwA12 TYR 24 H 0.08 0.63 0.27 -0.55 8.29 8.73 2dcwA12 TYR 24 HA -0.01 0.12 0.91 -0.75 4.56 4.83 2dcwA12 TYR 24 HB2 -0.04 -0.03 0.14 -0.04 3.06 3.08 2dcwA12 TYR 24 HB3 -0.06 -0.01 -0.13 -0.04 2.98 2.74 2dcwA12 TYR 24 HD2 -0.07 0.01 -0.10 -0.04 7.15 6.95 2dcwA12 TYR 24 HE2 -0.07 0.15 -0.20 -0.04 6.85 6.69 2dcwA12 CYS 25 H 0.09 0.12 0.15 -0.55 8.50 8.31 2dcwA12 CYS 25 HA -0.16 0.11 0.71 -0.75 4.58 4.49 2dcwA12 CYS 25 HB2 -0.05 -0.04 -0.03 -0.04 2.97 2.81 2dcwA12 CYS 25 HB3 -0.04 0.03 -0.06 -0.04 2.97 2.86 2dcwA12 ARG 26 H -0.15 0.51 0.25 -0.55 8.46 8.52 2dcwA12 ARG 26 HA -0.04 0.10 0.81 -0.75 4.34 4.45 2dcwA12 ARG 26 HB2 -0.17 0.08 0.04 -0.04 1.90 1.81 2dcwA12 ARG 26 HB3 -0.07 0.09 -0.01 -0.04 1.80 1.76 2dcwA12 ARG 26 HG2 -0.42 0.16 -0.44 -0.04 1.67 0.93 2dcwA12 ARG 26 HG3 -0.41 -0.04 -0.17 -0.04 1.67 1.00 2dcwA12 ARG 26 HD2 0.15 -0.00 -0.05 -0.04 3.22 3.27 2dcwA12 ARG 26 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2dcwA12 ARG 27 H -0.04 0.13 0.07 -0.55 8.46 8.07 2dcwA12 ARG 27 HA -0.11 0.11 0.51 -0.75 4.34 4.10 2dcwA12 ARG 27 HB2 -0.06 0.02 -0.01 -0.04 1.90 1.81 2dcwA12 ARG 27 HB3 -0.14 -0.06 -0.03 -0.04 1.80 1.53 2dcwA12 ARG 27 HG2 -0.14 0.05 -0.15 -0.04 1.67 1.39 2dcwA12 ARG 27 HG3 -0.11 -0.01 -0.23 -0.04 1.67 1.27 2dcwA12 ARG 27 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.07 2dcwA12 ARG 27 HD3 -0.09 0.03 -0.02 -0.04 3.22 3.11 2dcwA12 ASP 28 H -0.22 0.15 0.16 -0.55 8.40 7.95 2dcwA12 ASP 28 HA -0.01 0.14 0.57 -0.75 4.63 4.57 2dcwA12 ASP 28 HB2 -0.58 -0.06 0.23 -0.04 2.71 2.26 2dcwA12 ASP 28 HB3 0.05 0.02 0.00 -0.04 2.70 2.74 2dcwA12 PHE 29 H -0.60 0.08 0.11 -0.55 8.34 7.38 2dcwA12 PHE 29 HA 0.00 0.20 0.51 -0.75 4.62 4.59 2dcwA12 PHE 29 HB2 0.01 0.08 -0.04 -0.04 3.15 3.16 2dcwA12 PHE 29 HB3 0.00 0.12 -0.05 -0.04 3.06 3.09 2dcwA12 PHE 29 HD2 0.01 0.11 -0.41 -0.04 7.28 6.95 2dcwA12 PHE 29 HE2 0.01 0.05 -0.10 -0.04 7.38 7.30 2dcwA12 PHE 29 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 2dcwA12 PRO 30 HA 0.04 -0.01 0.39 -0.51 4.44 4.35 2dcwA12 PRO 30 HB2 0.07 0.05 0.13 -0.04 2.28 2.50 2dcwA12 PRO 30 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 2dcwA12 PRO 30 HG2 0.11 0.04 0.11 -0.04 2.03 2.25 2dcwA12 PRO 30 HG3 0.07 0.06 0.10 -0.04 2.03 2.21 2dcwA12 PRO 30 HD2 0.20 0.12 0.20 -0.04 3.68 4.16 2dcwA12 PRO 30 HD3 0.10 0.15 0.13 -0.04 3.65 3.98 2dcwA12 GLY 31 H -0.00 0.06 0.39 -0.55 8.43 8.33 2dcwA12 GLY 31 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 2dcwA12 GLY 31 HA3 0.10 0.20 0.94 -0.51 4.01 4.74 2dcwA12 SER 32 H -0.13 0.07 0.31 -0.55 8.46 8.16 2dcwA12 SER 32 HA -0.20 0.19 0.88 -0.75 4.49 4.62 2dcwA12 SER 32 HB2 -0.58 0.02 0.22 -0.04 3.95 3.57 2dcwA12 SER 32 HB3 -1.06 0.05 0.16 -0.04 3.93 3.05 2dcwA12 ILE 33 H -0.06 0.08 0.25 -0.55 8.25 7.96 2dcwA12 ILE 33 HA -0.04 0.22 0.97 -0.75 4.18 4.58 2dcwA12 ILE 33 HB 0.12 0.08 0.03 -0.04 1.89 2.08 2dcwA12 ILE 33 HG12 0.56 -0.06 -0.13 -0.04 1.49 1.82 2dcwA12 ILE 33 HG13 0.30 -0.01 0.10 -0.04 1.21 1.56 2dcwA12 ILE 33 HG23 0.04 0.02 0.10 -0.04 0.93 1.05 2dcwA12 ILE 33 HD13 0.30 0.02 -0.00 -0.04 0.88 1.16 2dcwA12 PHE 34 H 0.14 0.04 0.24 -0.55 8.34 8.21 2dcwA12 PHE 34 HA -0.09 0.05 0.98 -0.75 4.62 4.80 2dcwA12 PHE 34 HB2 -0.05 -0.02 0.12 -0.04 3.15 3.16 2dcwA12 PHE 34 HB3 -0.05 0.14 0.01 -0.04 3.06 3.11 2dcwA12 PHE 34 HD2 -0.02 -0.09 -0.32 -0.04 7.28 6.81 2dcwA12 PHE 34 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 2dcwA12 PHE 34 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 2dcwA12 GLY 35 H -0.09 0.38 0.15 -0.55 8.43 8.33 2dcwA12 GLY 35 HA2 -0.04 0.04 0.71 -0.51 4.01 4.21 2dcwA12 GLY 35 HA3 -0.08 0.23 0.52 -0.51 4.01 4.16 2dcwA12 THR 36 H -0.08 0.75 0.38 -0.55 8.28 8.78 2dcwA12 THR 36 HA -0.06 -0.11 0.96 -0.75 4.39 4.43 2dcwA12 THR 36 HB -0.06 0.03 -0.07 -0.04 4.32 4.18 2dcwA12 THR 36 HG23 -0.04 0.02 0.04 -0.04 1.22 1.20 2dcwA12 CYS 37 H -0.07 0.46 0.21 -0.55 8.50 8.56 2dcwA12 CYS 37 HA -0.14 0.11 0.71 -0.75 4.58 4.51 2dcwA12 CYS 37 HB2 -0.07 -0.04 -0.16 -0.04 2.97 2.66 2dcwA12 CYS 37 HB3 -0.08 -0.07 -0.06 -0.04 2.97 2.72 2dcwA12 SER 38 H -0.32 0.94 0.39 -0.55 8.46 8.93 2dcwA12 SER 38 HA -0.07 0.12 0.88 -0.75 4.49 4.66 2dcwA12 SER 38 HB2 -0.65 0.04 -0.09 -0.04 3.95 3.21 2dcwA12 SER 38 HB3 -0.18 -0.00 0.06 -0.04 3.93 3.76 2dcwA12 ARG 39 H -0.09 0.13 0.12 -0.55 8.46 8.07 2dcwA12 ARG 39 HA -0.97 0.07 0.64 -0.75 4.34 3.33 2dcwA12 ARG 39 HB2 -0.53 0.02 -0.08 -0.04 1.90 1.27 2dcwA12 ARG 39 HB3 -0.46 -0.02 0.04 -0.04 1.80 1.32 2dcwA12 ARG 39 HG2 -0.04 0.05 0.03 -0.04 1.67 1.67 2dcwA12 ARG 39 HG3 0.01 -0.03 -0.10 -0.04 1.67 1.51 2dcwA12 ARG 39 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2dcwA12 ARG 39 HD3 0.00 -0.05 0.09 -0.04 3.22 3.22 2dcwA12 ARG 40 H -0.26 0.69 0.49 -0.55 8.46 8.83 2dcwA12 ARG 40 HA 0.12 0.05 0.48 -0.75 4.34 4.24 2dcwA12 ARG 40 HB2 0.00 -0.05 -0.09 -0.04 1.90 1.72 2dcwA12 ARG 40 HB3 -0.11 -0.03 0.21 -0.04 1.80 1.83 2dcwA12 ARG 40 HG2 -0.20 0.01 -0.09 -0.04 1.67 1.35 2dcwA12 ARG 40 HG3 -0.32 -0.03 -0.04 -0.04 1.67 1.24 2dcwA12 ARG 40 HD2 -0.14 0.02 -0.03 -0.04 3.22 3.04 2dcwA12 ARG 40 HD3 -0.17 -0.02 -0.04 -0.04 3.22 2.95 2dcwA12 ASN 41 H -0.14 0.24 0.09 -0.55 8.53 8.17 2dcwA12 ASN 41 HA -0.20 0.04 0.51 -0.75 4.76 4.35 2dcwA12 ASN 41 HB2 -0.14 -0.07 -0.04 -0.04 2.88 2.59 2dcwA12 ASN 41 HB3 -0.24 0.08 -0.04 -0.04 2.79 2.56 2dcwA12 ASN 41 HD21 -0.16 -0.03 0.05 -0.04 7.03 6.86 2dcwA12 ASN 41 HD22 -0.30 -0.06 0.07 -0.04 7.74 7.41 2dcwA12 PHE 42 H -0.43 0.10 -0.00 -0.55 8.34 7.46 2dcwA12 PHE 42 HA -0.02 0.16 0.40 -0.75 4.62 4.41 2dcwA12 PHE 42 HB2 0.00 0.04 0.06 -0.04 3.15 3.21 2dcwA12 PHE 42 HB3 -0.02 0.01 0.02 -0.04 3.06 3.02 2dcwA12 PHE 42 HD2 -0.01 0.01 0.02 -0.04 7.28 7.25 2dcwA12 PHE 42 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 2dcwA12 PHE 42 HZ -0.01 0.01 0.01 -0.04 7.32 7.29