============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 5 0.900 17.527 6.567 7.482 -99.200 -91.000 PHE 9 1.000 6.723 15.562 9.001 -99.200 -91.000 TRP 22 1.040 14.401 16.213 17.870 -99.200 -91.000 TRP6 22 1.020 14.730 17.688 19.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cr8A2 PRO 3 HA 0.01 -0.08 0.20 -0.51 4.44 4.06 1cr8A2 PRO 3 HB2 0.01 -0.01 -0.15 -0.04 2.28 2.09 1cr8A2 PRO 3 HB3 0.01 -0.00 0.01 -0.04 2.02 2.00 1cr8A2 PRO 3 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1cr8A2 PRO 3 HG3 0.00 -0.00 -0.00 -0.04 2.03 1.99 1cr8A2 PRO 3 HD2 0.00 0.00 0.05 -0.04 3.68 3.69 1cr8A2 PRO 3 HD3 0.00 -0.00 0.03 -0.04 3.65 3.64 1cr8A2 GLY 4 H 0.01 0.11 0.04 -0.55 8.43 8.04 1cr8A2 GLY 4 HA2 -0.01 0.13 0.39 -0.51 4.01 4.02 1cr8A2 GLY 4 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.87 1cr8A2 GLY 5 H 0.01 0.58 0.23 -0.55 8.43 8.70 1cr8A2 GLY 5 HA2 0.02 0.13 0.74 -0.51 4.01 4.38 1cr8A2 GLY 5 HA3 0.03 -0.00 0.28 -0.51 4.01 3.81 1cr8A2 CYS 6 H 0.04 0.55 0.15 -0.55 8.50 8.69 1cr8A2 CYS 6 HA 0.03 0.15 0.41 -0.75 4.58 4.42 1cr8A2 CYS 6 HB2 0.06 -0.09 -0.30 -0.04 2.97 2.60 1cr8A2 CYS 6 HB3 0.04 -0.01 -0.20 -0.04 2.97 2.76 1cr8A2 HIS 7 H 0.11 0.21 0.14 -0.55 8.41 8.33 1cr8A2 HIS 7 HA 0.02 0.20 0.42 -0.75 4.63 4.51 1cr8A2 HIS 7 HB2 0.02 0.11 -0.36 -0.04 3.26 2.98 1cr8A2 HIS 7 HB3 0.03 -0.06 -0.06 -0.04 3.20 3.08 1cr8A2 HIS 7 HD2 0.01 0.17 0.15 -0.04 6.97 7.25 1cr8A2 HIS 7 HE1 0.02 0.02 0.03 -0.04 7.75 7.77 1cr8A2 THR 8 H -0.12 0.22 0.10 -0.55 8.28 7.93 1cr8A2 THR 8 HA -0.07 0.12 0.07 -0.75 4.39 3.76 1cr8A2 THR 8 HB -0.18 0.03 0.14 -0.04 4.32 4.27 1cr8A2 THR 8 HG23 0.10 0.00 0.08 -0.04 1.22 1.36 1cr8A2 ASP 9 H 0.04 0.63 0.87 -0.55 8.40 9.39 1cr8A2 ASP 9 HA 0.04 0.07 0.36 -0.75 4.63 4.35 1cr8A2 ASP 9 HB2 0.03 0.14 0.46 -0.04 2.71 3.29 1cr8A2 ASP 9 HB3 0.05 -0.08 0.01 -0.04 2.70 2.64 1cr8A2 GLU 10 H 0.09 0.36 0.05 -0.55 8.60 8.55 1cr8A2 GLU 10 HA 0.15 0.01 0.22 -0.75 4.29 3.92 1cr8A2 GLU 10 HB2 0.16 -0.15 -0.11 -0.04 2.09 1.94 1cr8A2 GLU 10 HB3 0.12 0.07 -0.21 -0.04 1.99 1.92 1cr8A2 GLU 10 HG2 0.15 0.04 -0.23 -0.04 2.34 2.26 1cr8A2 GLU 10 HG3 0.13 0.05 -0.47 -0.04 2.34 2.00 1cr8A2 PHE 11 H 0.23 0.61 0.35 -0.55 8.34 8.98 1cr8A2 PHE 11 HA 0.03 0.19 0.25 -0.75 4.62 4.34 1cr8A2 PHE 11 HB2 0.05 0.06 0.07 -0.04 3.15 3.29 1cr8A2 PHE 11 HB3 0.05 -0.13 0.09 -0.04 3.06 3.03 1cr8A2 PHE 11 HD2 0.03 -0.07 -0.10 -0.04 7.28 7.10 1cr8A2 PHE 11 HE2 0.02 -0.17 -0.21 -0.04 7.38 6.98 1cr8A2 PHE 11 HZ 0.02 -0.06 -0.15 -0.04 7.32 7.09 1cr8A2 GLN 12 H -0.63 0.26 0.18 -0.55 8.47 7.73 1cr8A2 GLN 12 HA -0.28 0.26 0.96 -0.75 4.36 4.54 1cr8A2 GLN 12 HB2 -0.17 -0.04 -0.06 -0.04 2.15 1.84 1cr8A2 GLN 12 HB3 -0.28 0.00 0.05 -0.04 2.02 1.75 1cr8A2 GLN 12 HG2 -0.16 0.03 -0.10 -0.04 2.40 2.13 1cr8A2 GLN 12 HG3 -0.10 0.03 -0.06 -0.04 2.39 2.22 1cr8A2 GLN 12 HE21 -0.12 0.52 -0.08 -0.04 6.97 7.25 1cr8A2 GLN 12 HE22 -0.07 -0.07 -0.06 -0.04 7.69 7.45 1cr8A2 CYS 13 H -0.22 0.87 0.15 -0.55 8.50 8.75 1cr8A2 CYS 13 HA -0.11 -0.03 0.44 -0.75 4.58 4.13 1cr8A2 CYS 13 HB2 -0.02 0.18 0.09 -0.04 2.97 3.18 1cr8A2 CYS 13 HB3 -0.05 -0.13 0.10 -0.04 2.97 2.84 1cr8A2 ARG 14 H 0.01 0.01 0.15 -0.55 8.46 8.07 1cr8A2 ARG 14 HA -0.04 0.27 0.46 -0.75 4.34 4.27 1cr8A2 ARG 14 HB2 0.01 0.10 0.13 -0.04 1.90 2.10 1cr8A2 ARG 14 HB3 0.03 0.08 0.08 -0.04 1.80 1.95 1cr8A2 ARG 14 HG2 0.05 -0.26 0.05 -0.04 1.67 1.48 1cr8A2 ARG 14 HG3 0.03 0.08 -0.15 -0.04 1.67 1.60 1cr8A2 ARG 14 HD2 0.12 0.03 0.04 -0.04 3.22 3.36 1cr8A2 ARG 14 HD3 0.07 -0.10 0.02 -0.04 3.22 3.17 1cr8A2 LEU 15 H -0.01 -0.20 -0.25 -0.55 8.37 7.37 1cr8A2 LEU 15 HA -0.00 0.32 0.83 -0.75 4.35 4.75 1cr8A2 LEU 15 HB2 0.02 -0.08 -0.05 -0.04 1.64 1.49 1cr8A2 LEU 15 HB3 0.01 -0.17 0.07 -0.04 1.64 1.50 1cr8A2 LEU 15 HG 0.01 0.08 -0.01 -0.04 1.64 1.68 1cr8A2 LEU 15 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 1cr8A2 LEU 15 HD23 0.00 0.02 -0.12 -0.04 0.89 0.76 1cr8A2 ASP 16 H -0.00 -0.06 0.09 -0.55 8.40 7.88 1cr8A2 ASP 16 HA -0.01 0.21 0.47 -0.75 4.63 4.55 1cr8A2 ASP 16 HB2 -0.00 0.03 0.14 -0.04 2.71 2.83 1cr8A2 ASP 16 HB3 -0.01 -0.23 0.13 -0.04 2.70 2.56 1cr8A2 GLY 17 H -0.03 -0.14 -0.31 -0.55 8.43 7.40 1cr8A2 GLY 17 HA2 -0.07 0.27 0.26 -0.51 4.01 3.96 1cr8A2 GLY 17 HA3 -0.04 0.19 0.65 -0.51 4.01 4.30 1cr8A2 LEU 18 H -0.03 -0.13 -0.18 -0.55 8.37 7.48 1cr8A2 LEU 18 HA -0.03 0.19 0.38 -0.75 4.35 4.13 1cr8A2 LEU 18 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 1cr8A2 LEU 18 HB3 -0.02 0.07 0.05 -0.04 1.64 1.71 1cr8A2 LEU 18 HG -0.01 -0.26 0.09 -0.04 1.64 1.42 1cr8A2 LEU 18 HD13 0.02 0.05 -0.23 -0.04 0.93 0.72 1cr8A2 LEU 18 HD23 -0.00 0.03 0.05 -0.04 0.89 0.93 1cr8A2 CYS 19 H -0.02 0.18 0.15 -0.55 8.50 8.26 1cr8A2 CYS 19 HA -0.03 0.39 0.71 -0.75 4.58 4.89 1cr8A2 CYS 19 HB2 -0.02 -0.02 0.11 -0.04 2.97 3.01 1cr8A2 CYS 19 HB3 0.01 -0.04 -0.12 -0.04 2.97 2.77 1cr8A2 ILE 20 H 0.10 0.68 0.31 -0.55 8.25 8.78 1cr8A2 ILE 20 HA 0.07 0.28 0.88 -0.75 4.18 4.66 1cr8A2 ILE 20 HB 0.11 0.06 -0.05 -0.04 1.89 1.97 1cr8A2 ILE 20 HG12 0.26 -0.17 -0.19 -0.04 1.49 1.34 1cr8A2 ILE 20 HG13 0.37 0.10 -0.06 -0.04 1.21 1.58 1cr8A2 ILE 20 HG23 0.06 0.02 -0.48 -0.04 0.93 0.49 1cr8A2 ILE 20 HD13 0.22 -0.00 -0.35 -0.04 0.88 0.71 1cr8A2 PRO 21 HA 0.16 0.01 0.45 -0.51 4.44 4.55 1cr8A2 PRO 21 HB2 0.31 0.03 0.04 -0.04 2.28 2.61 1cr8A2 PRO 21 HB3 0.15 0.08 0.06 -0.04 2.02 2.27 1cr8A2 PRO 21 HG2 0.23 0.00 0.13 -0.04 2.03 2.35 1cr8A2 PRO 21 HG3 0.07 0.11 0.08 -0.04 2.03 2.25 1cr8A2 PRO 21 HD2 0.06 0.09 0.17 -0.04 3.68 3.96 1cr8A2 PRO 21 HD3 0.06 0.21 0.17 -0.04 3.65 4.05 1cr8A2 LEU 22 H 0.14 0.16 0.14 -0.55 8.37 8.27 1cr8A2 LEU 22 HA 0.11 0.01 -0.07 -0.75 4.35 3.65 1cr8A2 LEU 22 HB2 0.16 -0.09 0.19 -0.04 1.64 1.86 1cr8A2 LEU 22 HB3 0.08 0.07 0.06 -0.04 1.64 1.80 1cr8A2 LEU 22 HG -0.03 -0.07 0.13 -0.04 1.64 1.63 1cr8A2 LEU 22 HD13 0.13 0.04 0.05 -0.04 0.93 1.11 1cr8A2 LEU 22 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1cr8A2 ARG 23 H 0.06 0.03 -0.29 -0.55 8.46 7.70 1cr8A2 ARG 23 HA -0.14 0.12 0.57 -0.75 4.34 4.14 1cr8A2 ARG 23 HB2 -0.34 0.05 0.07 -0.04 1.90 1.64 1cr8A2 ARG 23 HB3 -0.10 0.02 0.08 -0.04 1.80 1.76 1cr8A2 ARG 23 HG2 0.07 -0.13 -0.14 -0.04 1.67 1.43 1cr8A2 ARG 23 HG3 0.03 0.08 -0.13 -0.04 1.67 1.60 1cr8A2 ARG 23 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 1cr8A2 ARG 23 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1cr8A2 TRP 24 H 0.21 0.56 -0.11 -0.55 7.97 8.08 1cr8A2 TRP 24 HA -0.02 0.15 0.64 -0.75 4.62 4.65 1cr8A2 TRP 24 HB2 0.01 0.04 0.05 -0.04 3.23 3.29 1cr8A2 TRP 24 HB3 -0.00 -0.07 0.13 -0.04 3.23 3.24 1cr8A2 TRP 24 HD1 0.01 0.14 0.01 -0.04 7.22 7.34 1cr8A2 TRP 24 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.10 1cr8A2 TRP 24 HE3 -0.00 -0.08 -0.03 -0.04 7.59 7.44 1cr8A2 TRP 24 HZ2 0.00 0.00 -0.04 -0.04 7.44 7.36 1cr8A2 TRP 24 HZ3 -0.00 -0.00 -0.05 -0.04 7.13 7.04 1cr8A2 TRP 24 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1cr8A2 ARG 25 H -0.02 0.63 -0.27 -0.55 8.46 8.25 1cr8A2 ARG 25 HA -0.07 -0.07 0.63 -0.75 4.34 4.07 1cr8A2 ARG 25 HB2 -0.11 0.14 0.15 -0.04 1.90 2.03 1cr8A2 ARG 25 HB3 -0.19 0.16 0.24 -0.04 1.80 1.97 1cr8A2 ARG 25 HG2 -0.28 -0.22 -0.02 -0.04 1.67 1.11 1cr8A2 ARG 25 HG3 -0.13 -0.08 0.02 -0.04 1.67 1.43 1cr8A2 ARG 25 HD2 -1.15 0.13 0.23 -0.04 3.22 2.39 1cr8A2 ARG 25 HD3 -0.99 -0.17 0.05 -0.04 3.22 2.08 1cr8A2 CYS 26 H -0.02 0.04 -0.62 -0.55 8.50 7.36 1cr8A2 CYS 26 HA -0.03 -0.01 0.29 -0.75 4.58 4.07 1cr8A2 CYS 26 HB2 -0.07 0.15 -0.24 -0.04 2.97 2.77 1cr8A2 CYS 26 HB3 -0.09 0.01 0.09 -0.04 2.97 2.94 1cr8A2 ASP 27 H 0.03 -0.04 0.03 -0.55 8.40 7.87 1cr8A2 ASP 27 HA -0.01 0.25 0.87 -0.75 4.63 4.99 1cr8A2 ASP 27 HB2 0.33 -0.01 -0.05 -0.04 2.71 2.94 1cr8A2 ASP 27 HB3 0.02 0.12 -0.07 -0.04 2.70 2.73 1cr8A2 GLY 28 H 0.08 -0.02 0.15 -0.55 8.43 8.09 1cr8A2 GLY 28 HA2 0.04 0.02 0.27 -0.51 4.01 3.82 1cr8A2 GLY 28 HA3 0.05 0.21 0.73 -0.51 4.01 4.49 1cr8A2 ASP 29 H 0.11 0.22 0.18 -0.55 8.40 8.36 1cr8A2 ASP 29 HA 0.04 0.16 0.50 -0.75 4.63 4.57 1cr8A2 ASP 29 HB2 0.02 -0.03 0.11 -0.04 2.71 2.76 1cr8A2 ASP 29 HB3 0.03 0.14 -0.04 -0.04 2.70 2.79 1cr8A2 THR 30 H 0.02 0.27 0.06 -0.55 8.28 8.08 1cr8A2 THR 30 HA 0.06 -0.00 0.32 -0.75 4.39 4.01 1cr8A2 THR 30 HB 0.04 0.09 -0.11 -0.04 4.32 4.30 1cr8A2 THR 30 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 1cr8A2 ASP 31 H 0.07 0.17 0.16 -0.55 8.40 8.25 1cr8A2 ASP 31 HA -0.01 0.13 0.38 -0.75 4.63 4.38 1cr8A2 ASP 31 HB2 0.11 -0.08 0.03 -0.04 2.71 2.73 1cr8A2 ASP 31 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1cr8A2 CYS 32 H 0.13 -0.01 -0.12 -0.55 8.50 7.96 1cr8A2 CYS 32 HA 0.07 0.08 0.55 -0.75 4.58 4.53 1cr8A2 CYS 32 HB2 0.27 0.17 -0.03 -0.04 2.97 3.34 1cr8A2 CYS 32 HB3 0.20 -0.16 -0.03 -0.04 2.97 2.94 1cr8A2 MET 33 H 0.03 0.09 0.13 -0.55 8.47 8.17 1cr8A2 MET 33 HA 0.02 0.20 0.28 -0.75 4.52 4.26 1cr8A2 MET 33 HB2 0.01 0.08 0.15 -0.04 2.15 2.35 1cr8A2 MET 33 HB3 0.01 -0.29 0.14 -0.04 2.03 1.85 1cr8A2 MET 33 HG2 0.01 0.03 -0.17 -0.04 2.63 2.46 1cr8A2 MET 33 HG3 0.01 0.10 0.08 -0.04 2.56 2.70 1cr8A2 MET 33 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 1cr8A2 ASP 34 H 0.05 -0.20 -0.59 -0.55 8.40 7.11 1cr8A2 ASP 34 HA 0.03 0.25 0.69 -0.75 4.63 4.84 1cr8A2 ASP 34 HB2 0.03 0.08 0.04 -0.04 2.71 2.82 1cr8A2 ASP 34 HB3 0.06 -0.20 0.13 -0.04 2.70 2.66 1cr8A2 SER 35 H 0.06 -0.06 0.14 -0.55 8.46 8.05 1cr8A2 SER 35 HA 0.05 0.13 0.25 -0.75 4.49 4.16 1cr8A2 SER 35 HB2 0.03 0.01 -0.10 -0.04 3.95 3.85 1cr8A2 SER 35 HB3 0.02 -0.05 0.13 -0.04 3.93 3.99 1cr8A2 SER 36 H 0.11 -0.02 0.15 -0.55 8.46 8.16 1cr8A2 SER 36 HA 0.03 0.14 0.18 -0.75 4.49 4.09 1cr8A2 SER 36 HB2 0.10 0.02 0.08 -0.04 3.95 4.11 1cr8A2 SER 36 HB3 0.24 -0.10 0.08 -0.04 3.93 4.11 1cr8A2 ASP 37 H 0.08 -0.08 -0.44 -0.55 8.40 7.41 1cr8A2 ASP 37 HA -0.52 0.09 0.47 -0.75 4.63 3.91 1cr8A2 ASP 37 HB2 0.01 -0.07 -0.04 -0.04 2.71 2.57 1cr8A2 ASP 37 HB3 -0.02 0.28 0.02 -0.04 2.70 2.93 1cr8A2 GLU 38 H -0.04 0.35 0.00 -0.55 8.60 8.37 1cr8A2 GLU 38 HA -0.08 0.42 0.38 -0.75 4.29 4.26 1cr8A2 GLU 38 HB2 -0.02 -0.02 -0.18 -0.04 2.09 1.83 1cr8A2 GLU 38 HB3 -0.03 0.01 -0.65 -0.04 1.99 1.27 1cr8A2 GLU 38 HG2 0.02 -0.08 -0.10 -0.04 2.34 2.14 1cr8A2 GLU 38 HG3 0.01 0.06 -0.18 -0.04 2.34 2.19 1cr8A2 LYS 39 H -0.02 0.28 0.14 -0.55 8.42 8.27 1cr8A2 LYS 39 HA -0.00 0.06 0.44 -0.75 4.32 4.06 1cr8A2 LYS 39 HB2 0.01 0.02 -0.08 -0.04 1.87 1.77 1cr8A2 LYS 39 HB3 0.01 0.02 -0.02 -0.04 1.79 1.77 1cr8A2 LYS 39 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.39 1cr8A2 LYS 39 HG3 0.01 0.04 0.10 -0.04 1.46 1.57 1cr8A2 LYS 39 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1cr8A2 LYS 39 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1cr8A2 LYS 39 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1cr8A2 LYS 39 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1cr8A2 SER 40 H -0.03 0.49 -0.75 -0.55 8.46 7.63 1cr8A2 SER 40 HA -0.01 0.04 0.28 -0.75 4.49 4.04 1cr8A2 SER 40 HB2 -0.03 0.03 -0.06 -0.04 3.95 3.84 1cr8A2 SER 40 HB3 -0.01 0.00 0.20 -0.04 3.93 4.08 1cr8A2 CYS 41 H -0.02 0.10 0.22 -0.55 8.50 8.25 1cr8A2 CYS 41 HA -0.03 0.21 0.75 -0.75 4.58 4.76 1cr8A2 CYS 41 HB2 -0.05 0.11 0.05 -0.04 2.97 3.05 1cr8A2 CYS 41 HB3 -0.03 -0.08 0.13 -0.04 2.97 2.94 1cr8A2 GLU 42 H -0.01 -0.08 0.06 -0.55 8.60 8.02 1cr8A2 GLU 42 HA -0.01 0.07 0.32 -0.75 4.29 3.92 1cr8A2 GLU 42 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 1cr8A2 GLU 42 HB3 -0.00 0.03 0.02 -0.04 1.99 1.99 1cr8A2 GLU 42 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 1cr8A2 GLU 42 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1cr8A2 GLY 43 H -0.01 0.13 0.07 -0.55 8.43 8.08 1cr8A2 GLY 43 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 1cr8A2 GLY 43 HA3 -0.01 0.09 0.51 -0.51 4.01 4.09 1cr8A2 VAL 44 H -0.01 0.55 -0.19 -0.55 8.24 8.03 1cr8A2 VAL 44 HA -0.02 0.11 0.26 -0.75 4.13 3.72 1cr8A2 VAL 44 HB -0.01 0.07 -0.19 -0.04 2.12 1.94 1cr8A2 VAL 44 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1cr8A2 VAL 44 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93