============================================================================= 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 -6.108 -18.970 0.310 -99.200 -91.000 PHE 9 1.000 -6.334 -7.139 8.217 -99.200 -91.000 TRP 22 1.040 -13.961 -15.298 11.797 -99.200 -91.000 TRP6 22 1.020 -14.433 -16.059 14.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cr8A12 PRO 3 HA -0.01 -0.02 0.19 -0.51 4.44 4.09 1cr8A12 PRO 3 HB2 -0.00 -0.01 0.12 -0.04 2.28 2.35 1cr8A12 PRO 3 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1cr8A12 PRO 3 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 1cr8A12 PRO 3 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.01 1cr8A12 PRO 3 HD2 -0.01 -0.01 -0.02 -0.04 3.68 3.60 1cr8A12 PRO 3 HD3 -0.01 -0.01 0.02 -0.04 3.65 3.62 1cr8A12 GLY 4 H -0.02 0.11 0.07 -0.55 8.43 8.05 1cr8A12 GLY 4 HA2 -0.02 0.17 0.69 -0.51 4.01 4.34 1cr8A12 GLY 4 HA3 -0.02 0.00 0.35 -0.51 4.01 3.83 1cr8A12 GLY 5 H -0.03 0.30 0.19 -0.55 8.43 8.34 1cr8A12 GLY 5 HA2 -0.03 0.07 0.36 -0.51 4.01 3.89 1cr8A12 GLY 5 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 1cr8A12 CYS 6 H -0.01 0.19 0.07 -0.55 8.50 8.21 1cr8A12 CYS 6 HA -0.08 0.18 0.63 -0.75 4.58 4.55 1cr8A12 CYS 6 HB2 0.04 -0.03 -0.05 -0.04 2.97 2.89 1cr8A12 CYS 6 HB3 0.04 0.00 -0.12 -0.04 2.97 2.85 1cr8A12 HIS 7 H 0.08 0.24 0.18 -0.55 8.41 8.37 1cr8A12 HIS 7 HA 0.01 0.18 0.42 -0.75 4.63 4.49 1cr8A12 HIS 7 HB2 0.02 -0.04 -0.14 -0.04 3.26 3.07 1cr8A12 HIS 7 HB3 0.02 -0.09 0.08 -0.04 3.20 3.17 1cr8A12 HIS 7 HD2 0.00 -0.03 -0.14 -0.04 6.97 6.76 1cr8A12 HIS 7 HE1 0.00 0.01 0.03 -0.04 7.75 7.74 1cr8A12 THR 8 H 0.16 0.19 0.10 -0.55 8.28 8.18 1cr8A12 THR 8 HA 0.07 0.06 0.16 -0.75 4.39 3.92 1cr8A12 THR 8 HB 0.06 0.04 0.14 -0.04 4.32 4.51 1cr8A12 THR 8 HG23 0.04 0.00 0.12 -0.04 1.22 1.34 1cr8A12 ASP 9 H 0.06 0.17 0.20 -0.55 8.40 8.28 1cr8A12 ASP 9 HA 0.06 0.07 0.37 -0.75 4.63 4.38 1cr8A12 ASP 9 HB2 0.06 0.02 0.23 -0.04 2.71 2.98 1cr8A12 ASP 9 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 1cr8A12 GLU 10 H 0.10 0.43 -0.31 -0.55 8.60 8.27 1cr8A12 GLU 10 HA 0.14 -0.05 0.48 -0.75 4.29 4.10 1cr8A12 GLU 10 HB2 0.13 -0.16 -0.12 -0.04 2.09 1.89 1cr8A12 GLU 10 HB3 0.11 0.02 -0.18 -0.04 1.99 1.90 1cr8A12 GLU 10 HG2 0.12 0.01 -0.22 -0.04 2.34 2.20 1cr8A12 GLU 10 HG3 0.10 0.02 -0.47 -0.04 2.34 1.95 1cr8A12 PHE 11 H 0.23 0.61 0.35 -0.55 8.34 8.97 1cr8A12 PHE 11 HA 0.03 0.18 0.31 -0.75 4.62 4.39 1cr8A12 PHE 11 HB2 0.05 0.06 0.06 -0.04 3.15 3.28 1cr8A12 PHE 11 HB3 0.04 -0.13 0.10 -0.04 3.06 3.03 1cr8A12 PHE 11 HD2 0.03 -0.05 -0.13 -0.04 7.28 7.09 1cr8A12 PHE 11 HE2 0.02 -0.16 -0.20 -0.04 7.38 6.99 1cr8A12 PHE 11 HZ 0.02 -0.06 -0.08 -0.04 7.32 7.16 1cr8A12 GLN 12 H -0.57 0.22 0.15 -0.55 8.47 7.73 1cr8A12 GLN 12 HA -0.24 0.29 0.94 -0.75 4.36 4.60 1cr8A12 GLN 12 HB2 -0.16 -0.06 -0.06 -0.04 2.15 1.83 1cr8A12 GLN 12 HB3 -0.25 -0.02 0.07 -0.04 2.02 1.78 1cr8A12 GLN 12 HG2 -0.15 0.05 -0.17 -0.04 2.40 2.09 1cr8A12 GLN 12 HG3 -0.10 0.04 -0.08 -0.04 2.39 2.21 1cr8A12 GLN 12 HE21 -0.12 0.50 -0.18 -0.04 6.97 7.13 1cr8A12 GLN 12 HE22 -0.08 -0.05 -0.09 -0.04 7.69 7.42 1cr8A12 CYS 13 H -0.21 0.78 0.13 -0.55 8.50 8.66 1cr8A12 CYS 13 HA -0.13 -0.00 0.41 -0.75 4.58 4.10 1cr8A12 CYS 13 HB2 0.01 0.19 0.12 -0.04 2.97 3.25 1cr8A12 CYS 13 HB3 -0.04 -0.15 0.09 -0.04 2.97 2.83 1cr8A12 ARG 14 H -0.00 0.07 0.14 -0.55 8.46 8.11 1cr8A12 ARG 14 HA -0.05 0.25 0.59 -0.75 4.34 4.37 1cr8A12 ARG 14 HB2 -0.01 0.08 0.11 -0.04 1.90 2.04 1cr8A12 ARG 14 HB3 -0.02 0.07 0.05 -0.04 1.80 1.87 1cr8A12 ARG 14 HG2 0.06 -0.06 0.04 -0.04 1.67 1.66 1cr8A12 ARG 14 HG3 0.02 -0.03 -0.16 -0.04 1.67 1.46 1cr8A12 ARG 14 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1cr8A12 ARG 14 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 1cr8A12 LEU 15 H 0.00 -0.13 -0.17 -0.55 8.37 7.52 1cr8A12 LEU 15 HA 0.00 0.22 0.53 -0.75 4.35 4.34 1cr8A12 LEU 15 HB2 0.02 -0.18 -0.06 -0.04 1.64 1.39 1cr8A12 LEU 15 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.60 1cr8A12 LEU 15 HG 0.02 0.18 -0.02 -0.04 1.64 1.77 1cr8A12 LEU 15 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1cr8A12 LEU 15 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1cr8A12 ASP 16 H -0.01 -0.09 -0.00 -0.55 8.40 7.76 1cr8A12 ASP 16 HA -0.01 0.28 0.71 -0.75 4.63 4.86 1cr8A12 ASP 16 HB2 -0.00 -0.11 0.04 -0.04 2.71 2.59 1cr8A12 ASP 16 HB3 -0.01 0.06 0.12 -0.04 2.70 2.83 1cr8A12 GLY 17 H -0.03 0.02 -0.20 -0.55 8.43 7.66 1cr8A12 GLY 17 HA2 -0.07 0.25 0.26 -0.51 4.01 3.95 1cr8A12 GLY 17 HA3 -0.04 0.14 0.32 -0.51 4.01 3.92 1cr8A12 LEU 18 H -0.03 -0.12 -0.19 -0.55 8.37 7.49 1cr8A12 LEU 18 HA -0.02 0.19 0.44 -0.75 4.35 4.20 1cr8A12 LEU 18 HB2 -0.01 0.08 0.10 -0.04 1.64 1.76 1cr8A12 LEU 18 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.61 1cr8A12 LEU 18 HG 0.01 0.11 -0.17 -0.04 1.64 1.55 1cr8A12 LEU 18 HD13 -0.00 0.04 0.01 -0.04 0.93 0.93 1cr8A12 LEU 18 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1cr8A12 CYS 19 H -0.00 0.17 0.17 -0.55 8.50 8.29 1cr8A12 CYS 19 HA -0.01 0.38 0.63 -0.75 4.58 4.82 1cr8A12 CYS 19 HB2 0.02 -0.01 0.14 -0.04 2.97 3.08 1cr8A12 CYS 19 HB3 0.05 -0.05 -0.10 -0.04 2.97 2.82 1cr8A12 ILE 20 H 0.11 0.66 0.31 -0.55 8.25 8.79 1cr8A12 ILE 20 HA 0.03 0.27 0.93 -0.75 4.18 4.66 1cr8A12 ILE 20 HB 0.04 0.05 -0.04 -0.04 1.89 1.91 1cr8A12 ILE 20 HG12 0.21 -0.12 -0.30 -0.04 1.49 1.24 1cr8A12 ILE 20 HG13 0.36 0.07 -0.07 -0.04 1.21 1.52 1cr8A12 ILE 20 HG23 0.04 0.06 -0.41 -0.04 0.93 0.57 1cr8A12 ILE 20 HD13 0.16 -0.01 -0.30 -0.04 0.88 0.68 1cr8A12 PRO 21 HA 0.11 0.04 0.43 -0.51 4.44 4.50 1cr8A12 PRO 21 HB2 0.20 0.01 0.07 -0.04 2.28 2.52 1cr8A12 PRO 21 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1cr8A12 PRO 21 HG2 -0.30 -0.01 0.15 -0.04 2.03 1.83 1cr8A12 PRO 21 HG3 -0.21 0.10 0.09 -0.04 2.03 1.97 1cr8A12 PRO 21 HD2 -0.11 0.10 0.18 -0.04 3.68 3.81 1cr8A12 PRO 21 HD3 -0.05 0.20 0.19 -0.04 3.65 3.94 1cr8A12 LEU 22 H 0.14 0.20 0.23 -0.55 8.37 8.39 1cr8A12 LEU 22 HA 0.13 0.01 -0.04 -0.75 4.35 3.70 1cr8A12 LEU 22 HB2 0.17 -0.07 0.23 -0.04 1.64 1.93 1cr8A12 LEU 22 HB3 0.11 0.07 0.05 -0.04 1.64 1.82 1cr8A12 LEU 22 HG 0.02 -0.09 0.15 -0.04 1.64 1.68 1cr8A12 LEU 22 HD13 0.17 0.02 0.04 -0.04 0.93 1.12 1cr8A12 LEU 22 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1cr8A12 ARG 23 H 0.16 0.03 -0.31 -0.55 8.46 7.79 1cr8A12 ARG 23 HA -0.01 0.09 0.52 -0.75 4.34 4.19 1cr8A12 ARG 23 HB2 0.25 -0.04 -0.03 -0.04 1.90 2.04 1cr8A12 ARG 23 HB3 -0.05 0.04 -0.01 -0.04 1.80 1.73 1cr8A12 ARG 23 HG2 0.06 0.00 0.01 -0.04 1.67 1.71 1cr8A12 ARG 23 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 1cr8A12 ARG 23 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 1cr8A12 ARG 23 HD3 0.04 0.02 -0.02 -0.04 3.22 3.21 1cr8A12 TRP 24 H 0.40 0.58 -0.12 -0.55 7.97 8.28 1cr8A12 TRP 24 HA -0.02 0.11 0.54 -0.75 4.62 4.49 1cr8A12 TRP 24 HB2 0.00 0.11 0.05 -0.04 3.23 3.34 1cr8A12 TRP 24 HB3 -0.01 -0.10 0.14 -0.04 3.23 3.23 1cr8A12 TRP 24 HD1 0.00 0.06 -0.04 -0.04 7.22 7.21 1cr8A12 TRP 24 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.11 1cr8A12 TRP 24 HE3 -0.01 -0.09 0.02 -0.04 7.59 7.48 1cr8A12 TRP 24 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.39 1cr8A12 TRP 24 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.04 1cr8A12 TRP 24 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 1cr8A12 ARG 25 H 0.03 0.62 -0.21 -0.55 8.46 8.34 1cr8A12 ARG 25 HA -0.08 0.01 0.78 -0.75 4.34 4.29 1cr8A12 ARG 25 HB2 -0.08 0.10 0.17 -0.04 1.90 2.05 1cr8A12 ARG 25 HB3 -0.17 0.13 0.31 -0.04 1.80 2.03 1cr8A12 ARG 25 HG2 -0.35 -0.16 0.10 -0.04 1.67 1.22 1cr8A12 ARG 25 HG3 -0.10 -0.10 0.04 -0.04 1.67 1.47 1cr8A12 ARG 25 HD2 -0.65 -0.14 0.05 -0.04 3.22 2.44 1cr8A12 ARG 25 HD3 -0.22 0.02 0.10 -0.04 3.22 3.08 1cr8A12 CYS 26 H -0.04 0.02 -0.57 -0.55 8.50 7.35 1cr8A12 CYS 26 HA -0.05 0.15 0.39 -0.75 4.58 4.31 1cr8A12 CYS 26 HB2 -0.07 -0.03 -0.16 -0.04 2.97 2.67 1cr8A12 CYS 26 HB3 -0.07 -0.02 0.16 -0.04 2.97 3.00 1cr8A12 ASP 27 H -0.03 -0.05 0.07 -0.55 8.40 7.85 1cr8A12 ASP 27 HA -0.10 0.19 0.76 -0.75 4.63 4.73 1cr8A12 ASP 27 HB2 -0.10 0.01 -0.02 -0.04 2.71 2.55 1cr8A12 ASP 27 HB3 -0.31 0.15 -0.05 -0.04 2.70 2.45 1cr8A12 GLY 28 H 0.02 -0.06 0.16 -0.55 8.43 8.01 1cr8A12 GLY 28 HA2 0.01 0.08 0.19 -0.51 4.01 3.78 1cr8A12 GLY 28 HA3 0.02 0.17 0.78 -0.51 4.01 4.46 1cr8A12 ASP 29 H 0.12 0.03 0.09 -0.55 8.40 8.09 1cr8A12 ASP 29 HA 0.07 0.21 0.84 -0.75 4.63 5.00 1cr8A12 ASP 29 HB2 0.19 0.03 -0.05 -0.04 2.71 2.84 1cr8A12 ASP 29 HB3 0.22 -0.02 0.03 -0.04 2.70 2.88 1cr8A12 THR 30 H 0.05 0.25 0.05 -0.55 8.28 8.08 1cr8A12 THR 30 HA 0.05 -0.06 0.54 -0.75 4.39 4.16 1cr8A12 THR 30 HB 0.04 -0.02 -0.05 -0.04 4.32 4.25 1cr8A12 THR 30 HG23 0.03 0.04 0.03 -0.04 1.22 1.28 1cr8A12 ASP 31 H 0.07 0.64 0.16 -0.55 8.40 8.72 1cr8A12 ASP 31 HA -0.00 0.09 0.37 -0.75 4.63 4.34 1cr8A12 ASP 31 HB2 0.09 -0.02 0.09 -0.04 2.71 2.83 1cr8A12 ASP 31 HB3 0.02 -0.02 -0.05 -0.04 2.70 2.60 1cr8A12 CYS 32 H 0.09 -0.01 -0.12 -0.55 8.50 7.91 1cr8A12 CYS 32 HA 0.10 0.20 0.68 -0.75 4.58 4.80 1cr8A12 CYS 32 HB2 0.34 0.19 -0.04 -0.04 2.97 3.42 1cr8A12 CYS 32 HB3 0.21 -0.15 0.04 -0.04 2.97 3.03 1cr8A12 MET 33 H 0.05 0.12 0.09 -0.55 8.47 8.19 1cr8A12 MET 33 HA 0.02 0.20 0.21 -0.75 4.52 4.21 1cr8A12 MET 33 HB2 0.02 0.01 0.14 -0.04 2.15 2.28 1cr8A12 MET 33 HB3 0.02 -0.19 0.05 -0.04 2.03 1.87 1cr8A12 MET 33 HG2 0.01 -0.03 0.04 -0.04 2.63 2.60 1cr8A12 MET 33 HG3 0.01 0.07 0.14 -0.04 2.56 2.74 1cr8A12 MET 33 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1cr8A12 ASP 34 H 0.06 0.14 -0.90 -0.55 8.40 7.15 1cr8A12 ASP 34 HA 0.03 0.27 0.65 -0.75 4.63 4.82 1cr8A12 ASP 34 HB2 0.03 0.14 0.08 -0.04 2.71 2.92 1cr8A12 ASP 34 HB3 0.04 -0.07 -0.11 -0.04 2.70 2.52 1cr8A12 SER 35 H 0.07 -0.27 0.15 -0.55 8.46 7.86 1cr8A12 SER 35 HA 0.03 0.11 0.50 -0.75 4.49 4.38 1cr8A12 SER 35 HB2 0.02 0.05 0.12 -0.04 3.95 4.10 1cr8A12 SER 35 HB3 0.03 0.32 -0.02 -0.04 3.93 4.22 1cr8A12 SER 36 H 0.10 -0.07 0.15 -0.55 8.46 8.10 1cr8A12 SER 36 HA 0.02 0.15 0.19 -0.75 4.49 4.10 1cr8A12 SER 36 HB2 0.22 0.15 0.12 -0.04 3.95 4.40 1cr8A12 SER 36 HB3 0.11 0.08 0.02 -0.04 3.93 4.09 1cr8A12 ASP 37 H 0.01 -0.07 -0.28 -0.55 8.40 7.52 1cr8A12 ASP 37 HA -0.62 0.15 0.76 -0.75 4.63 4.16 1cr8A12 ASP 37 HB2 -0.04 0.28 0.11 -0.04 2.71 3.02 1cr8A12 ASP 37 HB3 -0.04 -0.05 0.05 -0.04 2.70 2.61 1cr8A12 GLU 38 H -0.04 0.30 -0.02 -0.55 8.60 8.29 1cr8A12 GLU 38 HA -0.07 0.26 0.72 -0.75 4.29 4.45 1cr8A12 GLU 38 HB2 -0.03 0.10 -0.04 -0.04 2.09 2.07 1cr8A12 GLU 38 HB3 -0.05 0.04 -0.76 -0.04 1.99 1.19 1cr8A12 GLU 38 HG2 -0.00 0.06 -0.22 -0.04 2.34 2.14 1cr8A12 GLU 38 HG3 -0.00 0.11 -0.30 -0.04 2.34 2.11 1cr8A12 LYS 39 H -0.01 0.32 0.16 -0.55 8.42 8.33 1cr8A12 LYS 39 HA 0.00 0.18 0.33 -0.75 4.32 4.08 1cr8A12 LYS 39 HB2 0.01 -0.04 -0.03 -0.04 1.87 1.77 1cr8A12 LYS 39 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 1cr8A12 LYS 39 HG2 0.01 0.05 0.13 -0.04 1.46 1.62 1cr8A12 LYS 39 HG3 0.01 -0.04 0.01 -0.04 1.46 1.41 1cr8A12 LYS 39 HD2 0.01 0.04 -0.01 -0.04 1.69 1.68 1cr8A12 LYS 39 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1cr8A12 LYS 39 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.87 1cr8A12 LYS 39 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1cr8A12 SER 40 H -0.02 0.21 -1.07 -0.55 8.46 7.03 1cr8A12 SER 40 HA -0.01 0.09 0.36 -0.75 4.49 4.18 1cr8A12 SER 40 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.89 1cr8A12 SER 40 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.83 1cr8A12 CYS 41 H -0.02 0.74 0.05 -0.55 8.50 8.73 1cr8A12 CYS 41 HA -0.02 0.10 0.68 -0.75 4.58 4.59 1cr8A12 CYS 41 HB2 -0.04 0.03 -0.06 -0.04 2.97 2.86 1cr8A12 CYS 41 HB3 -0.04 -0.01 0.21 -0.04 2.97 3.08 1cr8A12 GLU 42 H -0.01 0.14 -0.14 -0.55 8.60 8.04 1cr8A12 GLU 42 HA -0.01 0.03 0.16 -0.75 4.29 3.72 1cr8A12 GLU 42 HB2 -0.02 0.15 0.04 -0.04 2.09 2.23 1cr8A12 GLU 42 HB3 -0.01 -0.10 0.16 -0.04 1.99 2.00 1cr8A12 GLU 42 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.28 1cr8A12 GLU 42 HG3 -0.02 -0.01 -0.23 -0.04 2.34 2.04 1cr8A12 GLY 43 H -0.00 0.13 0.10 -0.55 8.43 8.11 1cr8A12 GLY 43 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 1cr8A12 GLY 43 HA3 0.01 -0.04 0.17 -0.51 4.01 3.63 1cr8A12 VAL 44 H 0.01 0.14 -0.08 -0.55 8.24 7.76 1cr8A12 VAL 44 HA 0.01 0.22 0.59 -0.75 4.13 4.20 1cr8A12 VAL 44 HB 0.00 0.12 -0.31 -0.04 2.12 1.89 1cr8A12 VAL 44 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.85 1cr8A12 VAL 44 HG23 0.01 0.01 0.01 -0.04 0.95 0.93