============================================================================= 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 1.519 3.813 17.224 -99.200 -91.000 PHE 9 1.000 13.546 -0.892 10.496 -99.200 -91.000 TRP 22 1.040 14.219 -1.872 22.045 -99.200 -91.000 TRP6 22 1.020 15.672 -3.190 23.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cr8A11 PRO 3 HA -0.02 -0.06 0.20 -0.51 4.44 4.05 1cr8A11 PRO 3 HB2 -0.01 -0.01 -0.06 -0.04 2.28 2.16 1cr8A11 PRO 3 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1cr8A11 PRO 3 HG2 -0.01 -0.00 -0.01 -0.04 2.03 1.96 1cr8A11 PRO 3 HG3 -0.01 -0.02 0.01 -0.04 2.03 1.97 1cr8A11 PRO 3 HD2 -0.01 -0.01 0.06 -0.04 3.68 3.68 1cr8A11 PRO 3 HD3 -0.01 -0.01 0.04 -0.04 3.65 3.62 1cr8A11 GLY 4 H -0.02 0.31 0.18 -0.55 8.43 8.35 1cr8A11 GLY 4 HA2 -0.02 0.04 0.35 -0.51 4.01 3.88 1cr8A11 GLY 4 HA3 -0.02 0.12 0.38 -0.51 4.01 3.98 1cr8A11 GLY 5 H -0.02 0.36 0.20 -0.55 8.43 8.42 1cr8A11 GLY 5 HA2 -0.01 0.09 0.34 -0.51 4.01 3.93 1cr8A11 GLY 5 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 1cr8A11 CYS 6 H 0.03 0.14 0.02 -0.55 8.50 8.14 1cr8A11 CYS 6 HA 0.05 0.21 0.67 -0.75 4.58 4.75 1cr8A11 CYS 6 HB2 0.08 -0.07 -0.01 -0.04 2.97 2.93 1cr8A11 CYS 6 HB3 0.10 0.02 -0.08 -0.04 2.97 2.97 1cr8A11 HIS 7 H 0.13 0.29 0.18 -0.55 8.41 8.47 1cr8A11 HIS 7 HA 0.02 0.16 0.44 -0.75 4.63 4.49 1cr8A11 HIS 7 HB2 0.03 -0.03 -0.11 -0.04 3.26 3.11 1cr8A11 HIS 7 HB3 0.03 -0.05 0.05 -0.04 3.20 3.19 1cr8A11 HIS 7 HD2 0.01 -0.00 -0.30 -0.04 6.97 6.63 1cr8A11 HIS 7 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 1cr8A11 THR 8 H 0.16 0.18 0.11 -0.55 8.28 8.18 1cr8A11 THR 8 HA 0.05 0.02 0.18 -0.75 4.39 3.89 1cr8A11 THR 8 HB 0.06 0.03 0.15 -0.04 4.32 4.52 1cr8A11 THR 8 HG23 0.07 0.00 0.09 -0.04 1.22 1.34 1cr8A11 ASP 9 H 0.05 0.12 0.10 -0.55 8.40 8.11 1cr8A11 ASP 9 HA 0.06 0.06 0.39 -0.75 4.63 4.38 1cr8A11 ASP 9 HB2 0.04 0.03 0.20 -0.04 2.71 2.94 1cr8A11 ASP 9 HB3 0.04 -0.00 0.08 -0.04 2.70 2.77 1cr8A11 GLU 10 H 0.09 0.40 -0.39 -0.55 8.60 8.16 1cr8A11 GLU 10 HA 0.13 -0.11 0.55 -0.75 4.29 4.11 1cr8A11 GLU 10 HB2 0.12 -0.08 -0.03 -0.04 2.09 2.06 1cr8A11 GLU 10 HB3 0.12 -0.00 -0.07 -0.04 1.99 2.00 1cr8A11 GLU 10 HG2 0.10 -0.03 -0.22 -0.04 2.34 2.14 1cr8A11 GLU 10 HG3 0.10 -0.04 -0.49 -0.04 2.34 1.87 1cr8A11 PHE 11 H 0.24 0.61 0.35 -0.55 8.34 8.99 1cr8A11 PHE 11 HA 0.03 0.20 0.53 -0.75 4.62 4.63 1cr8A11 PHE 11 HB2 0.05 0.05 0.03 -0.04 3.15 3.24 1cr8A11 PHE 11 HB3 0.05 -0.14 0.07 -0.04 3.06 2.99 1cr8A11 PHE 11 HD2 0.03 -0.03 -0.12 -0.04 7.28 7.12 1cr8A11 PHE 11 HE2 0.02 -0.15 -0.17 -0.04 7.38 7.04 1cr8A11 PHE 11 HZ 0.02 -0.06 -0.13 -0.04 7.32 7.11 1cr8A11 GLN 12 H -0.49 0.24 0.12 -0.55 8.47 7.80 1cr8A11 GLN 12 HA -0.24 0.30 0.97 -0.75 4.36 4.64 1cr8A11 GLN 12 HB2 -0.12 -0.08 -0.16 -0.04 2.15 1.75 1cr8A11 GLN 12 HB3 -0.22 0.00 0.01 -0.04 2.02 1.77 1cr8A11 GLN 12 HG2 -0.14 0.06 -0.20 -0.04 2.40 2.08 1cr8A11 GLN 12 HG3 -0.08 0.02 -0.17 -0.04 2.39 2.12 1cr8A11 GLN 12 HE21 -0.11 0.50 -0.13 -0.04 6.97 7.19 1cr8A11 GLN 12 HE22 -0.07 -0.03 -0.14 -0.04 7.69 7.42 1cr8A11 CYS 13 H -0.25 0.85 0.13 -0.55 8.50 8.67 1cr8A11 CYS 13 HA -0.24 0.01 0.51 -0.75 4.58 4.11 1cr8A11 CYS 13 HB2 -0.02 0.19 0.16 -0.04 2.97 3.26 1cr8A11 CYS 13 HB3 -0.05 -0.24 0.11 -0.04 2.97 2.75 1cr8A11 ARG 14 H -0.04 0.05 0.15 -0.55 8.46 8.06 1cr8A11 ARG 14 HA -0.06 0.30 0.68 -0.75 4.34 4.51 1cr8A11 ARG 14 HB2 -0.05 0.04 -0.06 -0.04 1.90 1.79 1cr8A11 ARG 14 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.74 1cr8A11 ARG 14 HG2 -0.04 0.07 0.02 -0.04 1.67 1.68 1cr8A11 ARG 14 HG3 -0.03 0.03 -0.02 -0.04 1.67 1.60 1cr8A11 ARG 14 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1cr8A11 ARG 14 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 1cr8A11 LEU 15 H -0.01 -0.16 0.02 -0.55 8.37 7.68 1cr8A11 LEU 15 HA -0.00 0.20 0.56 -0.75 4.35 4.36 1cr8A11 LEU 15 HB2 0.01 -0.11 0.05 -0.04 1.64 1.55 1cr8A11 LEU 15 HB3 0.01 -0.10 0.00 -0.04 1.64 1.51 1cr8A11 LEU 15 HG 0.01 0.04 0.02 -0.04 1.64 1.66 1cr8A11 LEU 15 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.77 1cr8A11 LEU 15 HD23 0.00 0.02 -0.06 -0.04 0.89 0.82 1cr8A11 ASP 16 H -0.02 -0.25 -0.10 -0.55 8.40 7.49 1cr8A11 ASP 16 HA -0.01 0.29 0.70 -0.75 4.63 4.85 1cr8A11 ASP 16 HB2 -0.01 0.11 -0.04 -0.04 2.71 2.73 1cr8A11 ASP 16 HB3 -0.00 0.07 -0.14 -0.04 2.70 2.58 1cr8A11 GLY 17 H -0.03 -0.33 0.01 -0.55 8.43 7.53 1cr8A11 GLY 17 HA2 -0.06 0.23 0.25 -0.51 4.01 3.92 1cr8A11 GLY 17 HA3 -0.03 0.22 0.62 -0.51 4.01 4.31 1cr8A11 LEU 18 H -0.03 -0.22 0.08 -0.55 8.37 7.66 1cr8A11 LEU 18 HA -0.01 0.11 0.39 -0.75 4.35 4.09 1cr8A11 LEU 18 HB2 -0.00 0.08 0.12 -0.04 1.64 1.80 1cr8A11 LEU 18 HB3 0.00 -0.26 0.19 -0.04 1.64 1.53 1cr8A11 LEU 18 HG 0.02 0.05 0.07 -0.04 1.64 1.74 1cr8A11 LEU 18 HD13 0.07 -0.01 -0.47 -0.04 0.93 0.47 1cr8A11 LEU 18 HD23 0.00 0.04 -0.03 -0.04 0.89 0.86 1cr8A11 CYS 19 H 0.00 0.16 0.20 -0.55 8.50 8.32 1cr8A11 CYS 19 HA 0.00 0.38 0.84 -0.75 4.58 5.04 1cr8A11 CYS 19 HB2 0.02 -0.01 0.17 -0.04 2.97 3.11 1cr8A11 CYS 19 HB3 0.05 -0.06 -0.05 -0.04 2.97 2.87 1cr8A11 ILE 20 H 0.12 0.66 0.29 -0.55 8.25 8.77 1cr8A11 ILE 20 HA 0.06 0.26 0.90 -0.75 4.18 4.64 1cr8A11 ILE 20 HB 0.09 0.06 -0.04 -0.04 1.89 1.96 1cr8A11 ILE 20 HG12 0.19 -0.10 -0.31 -0.04 1.49 1.22 1cr8A11 ILE 20 HG13 0.31 0.07 -0.13 -0.04 1.21 1.42 1cr8A11 ILE 20 HG23 0.03 0.02 -0.28 -0.04 0.93 0.65 1cr8A11 ILE 20 HD13 0.19 -0.02 -0.26 -0.04 0.88 0.76 1cr8A11 PRO 21 HA 0.13 0.05 0.46 -0.51 4.44 4.57 1cr8A11 PRO 21 HB2 0.29 0.01 0.07 -0.04 2.28 2.61 1cr8A11 PRO 21 HB3 0.12 0.08 0.09 -0.04 2.02 2.27 1cr8A11 PRO 21 HG2 0.17 0.00 0.15 -0.04 2.03 2.31 1cr8A11 PRO 21 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 1cr8A11 PRO 21 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1cr8A11 PRO 21 HD3 0.04 0.19 0.16 -0.04 3.65 4.00 1cr8A11 LEU 22 H 0.13 0.21 0.28 -0.55 8.37 8.44 1cr8A11 LEU 22 HA 0.11 0.00 -0.01 -0.75 4.35 3.70 1cr8A11 LEU 22 HB2 0.15 -0.11 0.25 -0.04 1.64 1.89 1cr8A11 LEU 22 HB3 0.08 0.12 0.14 -0.04 1.64 1.93 1cr8A11 LEU 22 HG -0.01 -0.10 0.15 -0.04 1.64 1.64 1cr8A11 LEU 22 HD13 0.15 0.03 -0.00 -0.04 0.93 1.07 1cr8A11 LEU 22 HD23 0.02 0.03 -0.00 -0.04 0.89 0.90 1cr8A11 ARG 23 H 0.06 0.04 -0.29 -0.55 8.46 7.73 1cr8A11 ARG 23 HA -0.12 0.12 0.59 -0.75 4.34 4.18 1cr8A11 ARG 23 HB2 -0.25 0.04 0.11 -0.04 1.90 1.76 1cr8A11 ARG 23 HB3 -0.07 0.00 0.09 -0.04 1.80 1.79 1cr8A11 ARG 23 HG2 0.12 -0.09 -0.15 -0.04 1.67 1.51 1cr8A11 ARG 23 HG3 -0.26 0.03 -0.13 -0.04 1.67 1.28 1cr8A11 ARG 23 HD2 -0.05 0.03 -0.01 -0.04 3.22 3.15 1cr8A11 ARG 23 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1cr8A11 TRP 24 H 0.22 0.56 -0.10 -0.55 7.97 8.11 1cr8A11 TRP 24 HA -0.03 0.11 0.64 -0.75 4.62 4.58 1cr8A11 TRP 24 HB2 -0.01 0.11 0.05 -0.04 3.23 3.35 1cr8A11 TRP 24 HB3 -0.01 -0.10 0.15 -0.04 3.23 3.22 1cr8A11 TRP 24 HD1 0.00 0.14 0.03 -0.04 7.22 7.35 1cr8A11 TRP 24 HE1 -0.00 -0.00 -0.03 -0.04 10.20 10.12 1cr8A11 TRP 24 HE3 -0.01 -0.12 0.04 -0.04 7.59 7.45 1cr8A11 TRP 24 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 1cr8A11 TRP 24 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 1cr8A11 TRP 24 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.15 1cr8A11 ARG 25 H -0.01 0.65 -0.20 -0.55 8.46 8.34 1cr8A11 ARG 25 HA -0.09 -0.05 0.77 -0.75 4.34 4.21 1cr8A11 ARG 25 HB2 -0.10 0.14 0.19 -0.04 1.90 2.08 1cr8A11 ARG 25 HB3 -0.19 0.18 0.31 -0.04 1.80 2.07 1cr8A11 ARG 25 HG2 -0.30 -0.18 -0.01 -0.04 1.67 1.13 1cr8A11 ARG 25 HG3 -0.14 -0.06 0.06 -0.04 1.67 1.48 1cr8A11 ARG 25 HD2 -1.21 0.07 0.25 -0.04 3.22 2.29 1cr8A11 ARG 25 HD3 -1.05 -0.15 0.03 -0.04 3.22 2.01 1cr8A11 CYS 26 H -0.03 0.02 -0.54 -0.55 8.50 7.40 1cr8A11 CYS 26 HA -0.04 0.06 0.33 -0.75 4.58 4.17 1cr8A11 CYS 26 HB2 -0.07 0.08 -0.34 -0.04 2.97 2.60 1cr8A11 CYS 26 HB3 -0.09 -0.01 0.13 -0.04 2.97 2.96 1cr8A11 ASP 27 H 0.01 -0.09 0.02 -0.55 8.40 7.80 1cr8A11 ASP 27 HA -0.02 0.23 0.78 -0.75 4.63 4.87 1cr8A11 ASP 27 HB2 0.18 0.03 -0.03 -0.04 2.71 2.85 1cr8A11 ASP 27 HB3 -0.10 0.15 -0.07 -0.04 2.70 2.64 1cr8A11 GLY 28 H 0.07 -0.08 0.14 -0.55 8.43 8.02 1cr8A11 GLY 28 HA2 0.03 0.02 0.21 -0.51 4.01 3.76 1cr8A11 GLY 28 HA3 0.04 0.24 0.75 -0.51 4.01 4.53 1cr8A11 ASP 29 H 0.13 0.02 0.09 -0.55 8.40 8.09 1cr8A11 ASP 29 HA 0.04 0.22 0.86 -0.75 4.63 5.00 1cr8A11 ASP 29 HB2 0.09 0.03 0.00 -0.04 2.71 2.80 1cr8A11 ASP 29 HB3 0.04 -0.03 0.05 -0.04 2.70 2.72 1cr8A11 THR 30 H 0.02 0.27 0.03 -0.55 8.28 8.05 1cr8A11 THR 30 HA 0.03 -0.08 0.61 -0.75 4.39 4.20 1cr8A11 THR 30 HB 0.03 0.07 -0.04 -0.04 4.32 4.35 1cr8A11 THR 30 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 1cr8A11 ASP 31 H 0.04 0.53 0.01 -0.55 8.40 8.44 1cr8A11 ASP 31 HA -0.01 0.11 0.32 -0.75 4.63 4.29 1cr8A11 ASP 31 HB2 0.08 -0.06 0.02 -0.04 2.71 2.71 1cr8A11 ASP 31 HB3 0.00 0.01 -0.03 -0.04 2.70 2.64 1cr8A11 CYS 32 H 0.11 0.00 -0.16 -0.55 8.50 7.90 1cr8A11 CYS 32 HA 0.10 0.10 0.63 -0.75 4.58 4.64 1cr8A11 CYS 32 HB2 0.37 0.18 -0.03 -0.04 2.97 3.45 1cr8A11 CYS 32 HB3 0.26 -0.17 0.02 -0.04 2.97 3.03 1cr8A11 MET 33 H 0.04 0.10 0.11 -0.55 8.47 8.18 1cr8A11 MET 33 HA 0.02 0.21 0.19 -0.75 4.52 4.18 1cr8A11 MET 33 HB2 0.01 0.01 0.14 -0.04 2.15 2.28 1cr8A11 MET 33 HB3 0.02 -0.16 0.05 -0.04 2.03 1.90 1cr8A11 MET 33 HG2 0.01 0.06 0.09 -0.04 2.63 2.75 1cr8A11 MET 33 HG3 0.01 0.07 0.07 -0.04 2.56 2.67 1cr8A11 MET 33 HE3 0.00 0.02 -0.00 -0.04 2.10 2.08 1cr8A11 ASP 34 H 0.06 -0.13 -0.83 -0.55 8.40 6.95 1cr8A11 ASP 34 HA 0.03 0.26 0.79 -0.75 4.63 4.96 1cr8A11 ASP 34 HB2 0.04 0.07 0.05 -0.04 2.71 2.83 1cr8A11 ASP 34 HB3 0.07 -0.20 0.15 -0.04 2.70 2.69 1cr8A11 SER 35 H 0.07 -0.04 0.16 -0.55 8.46 8.11 1cr8A11 SER 35 HA 0.04 0.13 0.37 -0.75 4.49 4.27 1cr8A11 SER 35 HB2 0.03 0.01 -0.10 -0.04 3.95 3.85 1cr8A11 SER 35 HB3 0.02 -0.04 0.15 -0.04 3.93 4.02 1cr8A11 SER 36 H 0.13 0.04 0.17 -0.55 8.46 8.25 1cr8A11 SER 36 HA 0.05 0.14 0.07 -0.75 4.49 4.00 1cr8A11 SER 36 HB2 0.16 -0.08 0.11 -0.04 3.95 4.10 1cr8A11 SER 36 HB3 0.44 -0.02 0.06 -0.04 3.93 4.38 1cr8A11 ASP 37 H 0.00 -0.06 -0.31 -0.55 8.40 7.48 1cr8A11 ASP 37 HA -0.56 0.09 0.55 -0.75 4.63 3.96 1cr8A11 ASP 37 HB2 -0.03 -0.07 0.03 -0.04 2.71 2.60 1cr8A11 ASP 37 HB3 -0.05 0.21 0.12 -0.04 2.70 2.93 1cr8A11 GLU 38 H -0.05 0.30 -0.03 -0.55 8.60 8.27 1cr8A11 GLU 38 HA -0.07 0.34 0.60 -0.75 4.29 4.40 1cr8A11 GLU 38 HB2 -0.03 0.04 -0.09 -0.04 2.09 1.97 1cr8A11 GLU 38 HB3 -0.05 0.08 -0.70 -0.04 1.99 1.29 1cr8A11 GLU 38 HG2 -0.00 0.07 -0.13 -0.04 2.34 2.24 1cr8A11 GLU 38 HG3 0.00 0.05 -0.16 -0.04 2.34 2.19 1cr8A11 LYS 39 H -0.02 0.33 0.15 -0.55 8.42 8.33 1cr8A11 LYS 39 HA 0.00 0.07 0.39 -0.75 4.32 4.03 1cr8A11 LYS 39 HB2 0.02 -0.02 -0.16 -0.04 1.87 1.67 1cr8A11 LYS 39 HB3 0.02 0.05 -0.07 -0.04 1.79 1.75 1cr8A11 LYS 39 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1cr8A11 LYS 39 HG3 0.03 -0.07 -0.07 -0.04 1.46 1.30 1cr8A11 LYS 39 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 1cr8A11 LYS 39 HD3 0.01 0.02 0.10 -0.04 1.68 1.77 1cr8A11 LYS 39 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1cr8A11 LYS 39 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1cr8A11 SER 40 H -0.02 0.11 -1.22 -0.55 8.46 6.78 1cr8A11 SER 40 HA -0.01 0.08 0.40 -0.75 4.49 4.21 1cr8A11 SER 40 HB2 0.00 0.06 -0.09 -0.04 3.95 3.87 1cr8A11 SER 40 HB3 -0.01 0.03 -0.07 -0.04 3.93 3.84 1cr8A11 CYS 41 H -0.02 0.49 0.13 -0.55 8.50 8.56 1cr8A11 CYS 41 HA -0.02 0.25 0.85 -0.75 4.58 4.90 1cr8A11 CYS 41 HB2 -0.05 0.00 0.08 -0.04 2.97 2.97 1cr8A11 CYS 41 HB3 -0.04 -0.15 0.17 -0.04 2.97 2.92 1cr8A11 GLU 42 H -0.01 0.06 -0.18 -0.55 8.60 7.92 1cr8A11 GLU 42 HA -0.01 0.04 0.57 -0.75 4.29 4.14 1cr8A11 GLU 42 HB2 -0.01 0.06 -0.03 -0.04 2.09 2.07 1cr8A11 GLU 42 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.95 1cr8A11 GLU 42 HG2 -0.00 0.01 0.01 -0.04 2.34 2.31 1cr8A11 GLU 42 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.26 1cr8A11 GLY 43 H -0.01 0.09 0.10 -0.55 8.43 8.06 1cr8A11 GLY 43 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 1cr8A11 GLY 43 HA3 -0.01 0.24 0.71 -0.51 4.01 4.44 1cr8A11 VAL 44 H -0.01 0.07 -0.10 -0.55 8.24 7.64 1cr8A11 VAL 44 HA -0.02 0.12 0.09 -0.75 4.13 3.57 1cr8A11 VAL 44 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 1cr8A11 VAL 44 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 1cr8A11 VAL 44 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90