============================================================================= 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 -11.430 -6.020 -6.441 -99.200 -91.000 PHE 9 1.000 -7.663 7.714 -9.980 -99.200 -91.000 TRP 22 1.040 -19.406 5.129 -10.000 -99.200 -91.000 TRP6 22 1.020 -21.309 5.729 -11.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cr8A7 PRO 3 HA -0.01 -0.03 0.13 -0.51 4.44 4.03 1cr8A7 PRO 3 HB2 -0.00 0.00 0.09 -0.04 2.28 2.33 1cr8A7 PRO 3 HB3 -0.01 0.00 0.06 -0.04 2.02 2.04 1cr8A7 PRO 3 HG2 -0.00 0.01 -0.07 -0.04 2.03 1.93 1cr8A7 PRO 3 HG3 -0.00 0.00 0.01 -0.04 2.03 2.00 1cr8A7 PRO 3 HD2 -0.00 0.00 0.02 -0.04 3.68 3.66 1cr8A7 PRO 3 HD3 -0.00 0.02 0.03 -0.04 3.65 3.65 1cr8A7 GLY 4 H 0.00 0.21 0.10 -0.55 8.43 8.20 1cr8A7 GLY 4 HA2 0.00 0.12 0.59 -0.51 4.01 4.21 1cr8A7 GLY 4 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 1cr8A7 GLY 5 H 0.01 0.02 -0.18 -0.55 8.43 7.73 1cr8A7 GLY 5 HA2 0.01 0.02 0.20 -0.51 4.01 3.73 1cr8A7 GLY 5 HA3 0.02 0.17 0.70 -0.51 4.01 4.39 1cr8A7 CYS 6 H 0.04 0.16 0.03 -0.55 8.50 8.18 1cr8A7 CYS 6 HA 0.04 0.15 0.51 -0.75 4.58 4.53 1cr8A7 CYS 6 HB2 0.07 -0.01 -0.05 -0.04 2.97 2.94 1cr8A7 CYS 6 HB3 0.06 0.00 -0.16 -0.04 2.97 2.83 1cr8A7 HIS 7 H 0.12 0.33 0.18 -0.55 8.41 8.49 1cr8A7 HIS 7 HA 0.01 0.14 0.36 -0.75 4.63 4.39 1cr8A7 HIS 7 HB2 0.02 0.01 -0.33 -0.04 3.26 2.92 1cr8A7 HIS 7 HB3 0.02 -0.01 -0.09 -0.04 3.20 3.07 1cr8A7 HIS 7 HD2 0.01 0.24 0.18 -0.04 6.97 7.35 1cr8A7 HIS 7 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 1cr8A7 THR 8 H -0.00 0.18 0.10 -0.55 8.28 8.01 1cr8A7 THR 8 HA -0.02 0.04 0.16 -0.75 4.39 3.81 1cr8A7 THR 8 HB -0.06 0.03 0.14 -0.04 4.32 4.39 1cr8A7 THR 8 HG23 0.03 0.00 0.09 -0.04 1.22 1.30 1cr8A7 ASP 9 H 0.01 0.14 0.14 -0.55 8.40 8.15 1cr8A7 ASP 9 HA 0.03 0.06 0.39 -0.75 4.63 4.36 1cr8A7 ASP 9 HB2 0.01 0.02 0.19 -0.04 2.71 2.89 1cr8A7 ASP 9 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 1cr8A7 GLU 10 H 0.07 0.39 -0.45 -0.55 8.60 8.07 1cr8A7 GLU 10 HA 0.10 -0.10 0.46 -0.75 4.29 4.00 1cr8A7 GLU 10 HB2 0.11 -0.04 -0.15 -0.04 2.09 1.97 1cr8A7 GLU 10 HB3 0.10 -0.01 -0.15 -0.04 1.99 1.89 1cr8A7 GLU 10 HG2 0.11 -0.01 -0.27 -0.04 2.34 2.13 1cr8A7 GLU 10 HG3 0.10 0.00 -0.50 -0.04 2.34 1.90 1cr8A7 PHE 11 H 0.22 0.60 0.35 -0.55 8.34 8.96 1cr8A7 PHE 11 HA 0.02 0.21 0.52 -0.75 4.62 4.62 1cr8A7 PHE 11 HB2 0.03 0.07 0.03 -0.04 3.15 3.24 1cr8A7 PHE 11 HB3 0.04 -0.12 0.09 -0.04 3.06 3.03 1cr8A7 PHE 11 HD2 0.03 -0.04 -0.09 -0.04 7.28 7.14 1cr8A7 PHE 11 HE2 0.02 -0.16 -0.20 -0.04 7.38 7.00 1cr8A7 PHE 11 HZ 0.02 -0.04 -0.10 -0.04 7.32 7.16 1cr8A7 GLN 12 H -0.30 0.23 0.13 -0.55 8.47 7.98 1cr8A7 GLN 12 HA -0.25 0.30 0.97 -0.75 4.36 4.63 1cr8A7 GLN 12 HB2 -0.11 -0.04 -0.05 -0.04 2.15 1.91 1cr8A7 GLN 12 HB3 -0.18 -0.02 0.09 -0.04 2.02 1.87 1cr8A7 GLN 12 HG2 -0.17 0.02 -0.29 -0.04 2.40 1.91 1cr8A7 GLN 12 HG3 -0.14 0.12 -0.20 -0.04 2.39 2.13 1cr8A7 GLN 12 HE21 -0.06 0.54 0.11 -0.04 6.97 7.52 1cr8A7 GLN 12 HE22 -0.04 -0.06 0.01 -0.04 7.69 7.55 1cr8A7 CYS 13 H -0.30 0.80 0.16 -0.55 8.50 8.61 1cr8A7 CYS 13 HA -0.39 -0.01 0.46 -0.75 4.58 3.89 1cr8A7 CYS 13 HB2 -0.07 0.17 0.14 -0.04 2.97 3.17 1cr8A7 CYS 13 HB3 -0.09 -0.20 0.14 -0.04 2.97 2.78 1cr8A7 ARG 14 H -0.08 0.08 0.15 -0.55 8.46 8.06 1cr8A7 ARG 14 HA -0.08 0.28 0.54 -0.75 4.34 4.32 1cr8A7 ARG 14 HB2 -0.04 0.03 0.05 -0.04 1.90 1.89 1cr8A7 ARG 14 HB3 -0.00 -0.00 0.02 -0.04 1.80 1.77 1cr8A7 ARG 14 HG2 -0.01 0.01 0.01 -0.04 1.67 1.65 1cr8A7 ARG 14 HG3 -0.02 0.03 0.08 -0.04 1.67 1.72 1cr8A7 ARG 14 HD2 -0.08 0.04 -0.12 -0.04 3.22 3.03 1cr8A7 ARG 14 HD3 -0.06 0.03 -0.06 -0.04 3.22 3.09 1cr8A7 LEU 15 H -0.02 -0.15 -0.11 -0.55 8.37 7.54 1cr8A7 LEU 15 HA -0.01 0.22 0.62 -0.75 4.35 4.43 1cr8A7 LEU 15 HB2 0.01 -0.16 0.03 -0.04 1.64 1.47 1cr8A7 LEU 15 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 1cr8A7 LEU 15 HG 0.01 0.01 0.01 -0.04 1.64 1.62 1cr8A7 LEU 15 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1cr8A7 LEU 15 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 1cr8A7 ASP 16 H -0.02 -0.21 -0.07 -0.55 8.40 7.55 1cr8A7 ASP 16 HA -0.02 0.27 0.70 -0.75 4.63 4.84 1cr8A7 ASP 16 HB2 -0.01 0.10 0.00 -0.04 2.71 2.76 1cr8A7 ASP 16 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.65 1cr8A7 GLY 17 H -0.05 -0.27 0.03 -0.55 8.43 7.59 1cr8A7 GLY 17 HA2 -0.07 0.21 0.30 -0.51 4.01 3.94 1cr8A7 GLY 17 HA3 -0.04 0.20 0.74 -0.51 4.01 4.39 1cr8A7 LEU 18 H -0.05 -0.20 0.10 -0.55 8.37 7.67 1cr8A7 LEU 18 HA -0.03 0.23 0.42 -0.75 4.35 4.21 1cr8A7 LEU 18 HB2 -0.01 0.10 0.10 -0.04 1.64 1.78 1cr8A7 LEU 18 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.61 1cr8A7 LEU 18 HG 0.01 0.13 -0.15 -0.04 1.64 1.59 1cr8A7 LEU 18 HD13 0.00 0.04 0.01 -0.04 0.93 0.94 1cr8A7 LEU 18 HD23 0.00 -0.02 0.03 -0.04 0.89 0.85 1cr8A7 CYS 19 H -0.01 0.17 0.17 -0.55 8.50 8.29 1cr8A7 CYS 19 HA -0.02 0.36 0.65 -0.75 4.58 4.82 1cr8A7 CYS 19 HB2 -0.01 -0.00 0.16 -0.04 2.97 3.07 1cr8A7 CYS 19 HB3 0.01 -0.03 -0.08 -0.04 2.97 2.83 1cr8A7 ILE 20 H 0.10 0.68 0.36 -0.55 8.25 8.83 1cr8A7 ILE 20 HA 0.09 0.28 0.92 -0.75 4.18 4.72 1cr8A7 ILE 20 HB 0.15 0.07 -0.10 -0.04 1.89 1.96 1cr8A7 ILE 20 HG12 0.26 -0.11 -0.24 -0.04 1.49 1.36 1cr8A7 ILE 20 HG13 0.36 0.05 -0.05 -0.04 1.21 1.53 1cr8A7 ILE 20 HG23 0.08 0.08 -0.36 -0.04 0.93 0.69 1cr8A7 ILE 20 HD13 0.23 -0.01 -0.34 -0.04 0.88 0.71 1cr8A7 PRO 21 HA 0.10 0.04 0.38 -0.51 4.44 4.45 1cr8A7 PRO 21 HB2 0.13 0.02 0.06 -0.04 2.28 2.45 1cr8A7 PRO 21 HB3 0.11 0.08 0.07 -0.04 2.02 2.23 1cr8A7 PRO 21 HG2 0.42 -0.00 0.13 -0.04 2.03 2.53 1cr8A7 PRO 21 HG3 0.20 0.10 0.08 -0.04 2.03 2.36 1cr8A7 PRO 21 HD2 0.16 0.10 0.15 -0.04 3.68 4.05 1cr8A7 PRO 21 HD3 0.11 0.21 0.19 -0.04 3.65 4.11 1cr8A7 LEU 22 H 0.05 0.21 0.26 -0.55 8.37 8.34 1cr8A7 LEU 22 HA 0.05 -0.01 -0.03 -0.75 4.35 3.61 1cr8A7 LEU 22 HB2 0.11 -0.12 0.20 -0.04 1.64 1.79 1cr8A7 LEU 22 HB3 0.03 0.16 0.12 -0.04 1.64 1.91 1cr8A7 LEU 22 HG -0.06 -0.10 0.15 -0.04 1.64 1.58 1cr8A7 LEU 22 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 1cr8A7 LEU 22 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.82 1cr8A7 ARG 23 H -0.12 0.02 -0.20 -0.55 8.46 7.61 1cr8A7 ARG 23 HA -0.26 0.10 0.57 -0.75 4.34 3.99 1cr8A7 ARG 23 HB2 -0.76 0.04 0.06 -0.04 1.90 1.20 1cr8A7 ARG 23 HB3 -0.32 0.00 0.08 -0.04 1.80 1.53 1cr8A7 ARG 23 HG2 -0.23 -0.15 -0.21 -0.04 1.67 1.03 1cr8A7 ARG 23 HG3 -0.89 0.10 -0.19 -0.04 1.67 0.65 1cr8A7 ARG 23 HD2 -0.27 0.01 -0.03 -0.04 3.22 2.89 1cr8A7 ARG 23 HD3 -0.15 -0.02 -0.05 -0.04 3.22 2.96 1cr8A7 TRP 24 H 0.06 0.55 -0.11 -0.55 7.97 7.92 1cr8A7 TRP 24 HA -0.02 0.18 0.68 -0.75 4.62 4.70 1cr8A7 TRP 24 HB2 0.01 0.07 0.06 -0.04 3.23 3.32 1cr8A7 TRP 24 HB3 -0.00 -0.13 0.14 -0.04 3.23 3.20 1cr8A7 TRP 24 HD1 0.01 0.03 0.02 -0.04 7.22 7.24 1cr8A7 TRP 24 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 1cr8A7 TRP 24 HE3 -0.01 -0.01 -0.01 -0.04 7.59 7.53 1cr8A7 TRP 24 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 1cr8A7 TRP 24 HZ3 -0.00 0.03 -0.01 -0.04 7.13 7.10 1cr8A7 TRP 24 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 1cr8A7 ARG 25 H 0.02 0.69 -0.07 -0.55 8.46 8.54 1cr8A7 ARG 25 HA -0.06 -0.05 0.75 -0.75 4.34 4.23 1cr8A7 ARG 25 HB2 -0.11 0.13 0.25 -0.04 1.90 2.12 1cr8A7 ARG 25 HB3 -0.21 0.13 0.32 -0.04 1.80 2.01 1cr8A7 ARG 25 HG2 -0.38 -0.17 0.12 -0.04 1.67 1.20 1cr8A7 ARG 25 HG3 -0.16 -0.10 0.04 -0.04 1.67 1.41 1cr8A7 ARG 25 HD2 -1.21 -0.13 0.03 -0.04 3.22 1.87 1cr8A7 ARG 25 HD3 -0.37 0.05 0.09 -0.04 3.22 2.95 1cr8A7 CYS 26 H 0.07 0.01 -0.51 -0.55 8.50 7.52 1cr8A7 CYS 26 HA 0.02 -0.06 0.10 -0.75 4.58 3.88 1cr8A7 CYS 26 HB2 -0.01 0.32 0.48 -0.04 2.97 3.73 1cr8A7 CYS 26 HB3 0.02 -0.01 0.18 -0.04 2.97 3.12 1cr8A7 ASP 27 H 0.07 -0.10 0.04 -0.55 8.40 7.86 1cr8A7 ASP 27 HA 0.08 0.25 0.73 -0.75 4.63 4.94 1cr8A7 ASP 27 HB2 -0.01 0.02 -0.03 -0.04 2.71 2.64 1cr8A7 ASP 27 HB3 0.23 0.16 0.03 -0.04 2.70 3.08 1cr8A7 GLY 28 H 0.01 -0.10 0.17 -0.55 8.43 7.97 1cr8A7 GLY 28 HA2 -0.00 0.01 0.23 -0.51 4.01 3.73 1cr8A7 GLY 28 HA3 -0.01 0.27 0.72 -0.51 4.01 4.48 1cr8A7 ASP 29 H -0.04 -0.04 0.12 -0.55 8.40 7.89 1cr8A7 ASP 29 HA -0.05 0.23 0.86 -0.75 4.63 4.91 1cr8A7 ASP 29 HB2 -0.17 0.05 0.06 -0.04 2.71 2.62 1cr8A7 ASP 29 HB3 -0.14 -0.03 0.12 -0.04 2.70 2.60 1cr8A7 THR 30 H -0.02 0.33 -0.02 -0.55 8.28 8.01 1cr8A7 THR 30 HA 0.02 -0.12 0.70 -0.75 4.39 4.24 1cr8A7 THR 30 HB 0.02 0.14 0.14 -0.04 4.32 4.59 1cr8A7 THR 30 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 1cr8A7 ASP 31 H 0.03 0.56 -0.10 -0.55 8.40 8.35 1cr8A7 ASP 31 HA 0.01 0.20 0.33 -0.75 4.63 4.41 1cr8A7 ASP 31 HB2 -0.01 0.04 0.02 -0.04 2.71 2.72 1cr8A7 ASP 31 HB3 -0.03 -0.04 -0.12 -0.04 2.70 2.47 1cr8A7 CYS 32 H 0.10 -0.00 -0.06 -0.55 8.50 7.99 1cr8A7 CYS 32 HA 0.09 0.19 0.68 -0.75 4.58 4.79 1cr8A7 CYS 32 HB2 0.27 0.17 0.02 -0.04 2.97 3.40 1cr8A7 CYS 32 HB3 0.27 -0.10 0.06 -0.04 2.97 3.16 1cr8A7 MET 33 H 0.03 0.13 0.02 -0.55 8.47 8.11 1cr8A7 MET 33 HA 0.02 0.21 0.14 -0.75 4.52 4.13 1cr8A7 MET 33 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 1cr8A7 MET 33 HB3 0.01 -0.20 0.06 -0.04 2.03 1.85 1cr8A7 MET 33 HG2 0.01 0.10 0.10 -0.04 2.63 2.80 1cr8A7 MET 33 HG3 0.00 0.03 0.03 -0.04 2.56 2.58 1cr8A7 MET 33 HE3 -0.00 0.03 -0.02 -0.04 2.10 2.07 1cr8A7 ASP 34 H 0.05 -0.13 -0.91 -0.55 8.40 6.87 1cr8A7 ASP 34 HA 0.02 0.28 0.79 -0.75 4.63 4.98 1cr8A7 ASP 34 HB2 0.03 0.02 0.04 -0.04 2.71 2.76 1cr8A7 ASP 34 HB3 0.06 -0.28 0.17 -0.04 2.70 2.62 1cr8A7 SER 35 H 0.07 -0.09 0.18 -0.55 8.46 8.08 1cr8A7 SER 35 HA 0.04 0.09 0.54 -0.75 4.49 4.40 1cr8A7 SER 35 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 1cr8A7 SER 35 HB3 0.02 0.28 -0.19 -0.04 3.93 4.01 1cr8A7 SER 36 H 0.14 0.02 0.20 -0.55 8.46 8.26 1cr8A7 SER 36 HA 0.06 0.14 0.20 -0.75 4.49 4.13 1cr8A7 SER 36 HB2 0.21 0.18 0.11 -0.04 3.95 4.40 1cr8A7 SER 36 HB3 0.12 0.03 0.06 -0.04 3.93 4.10 1cr8A7 ASP 37 H 0.09 -0.10 -0.29 -0.55 8.40 7.55 1cr8A7 ASP 37 HA -0.43 0.19 0.74 -0.75 4.63 4.37 1cr8A7 ASP 37 HB2 -0.00 0.30 0.22 -0.04 2.71 3.19 1cr8A7 ASP 37 HB3 0.04 -0.02 0.07 -0.04 2.70 2.75 1cr8A7 GLU 38 H -0.01 0.21 -0.04 -0.55 8.60 8.22 1cr8A7 GLU 38 HA -0.04 0.31 0.73 -0.75 4.29 4.53 1cr8A7 GLU 38 HB2 -0.00 0.06 0.00 -0.04 2.09 2.11 1cr8A7 GLU 38 HB3 -0.01 0.06 -0.27 -0.04 1.99 1.73 1cr8A7 GLU 38 HG2 0.00 0.11 -0.10 -0.04 2.34 2.31 1cr8A7 GLU 38 HG3 0.01 0.09 -0.14 -0.04 2.34 2.25 1cr8A7 LYS 39 H 0.00 0.55 0.24 -0.55 8.42 8.66 1cr8A7 LYS 39 HA 0.01 0.08 0.29 -0.75 4.32 3.94 1cr8A7 LYS 39 HB2 0.02 -0.00 0.05 -0.04 1.87 1.90 1cr8A7 LYS 39 HB3 0.03 -0.10 -0.13 -0.04 1.79 1.55 1cr8A7 LYS 39 HG2 0.01 0.05 0.09 -0.04 1.46 1.57 1cr8A7 LYS 39 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 1cr8A7 LYS 39 HD2 0.03 -0.07 -0.11 -0.04 1.69 1.51 1cr8A7 LYS 39 HD3 0.02 0.04 -0.31 -0.04 1.68 1.39 1cr8A7 LYS 39 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1cr8A7 LYS 39 HE3 0.02 0.00 -0.07 -0.04 2.99 2.91 1cr8A7 SER 40 H -0.01 -0.00 -1.04 -0.55 8.46 6.86 1cr8A7 SER 40 HA -0.00 0.19 0.65 -0.75 4.49 4.58 1cr8A7 SER 40 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.88 1cr8A7 SER 40 HB3 0.00 0.03 0.16 -0.04 3.93 4.08 1cr8A7 CYS 41 H -0.01 0.55 0.09 -0.55 8.50 8.58 1cr8A7 CYS 41 HA -0.01 0.21 0.87 -0.75 4.58 4.89 1cr8A7 CYS 41 HB2 -0.02 0.04 0.20 -0.04 2.97 3.15 1cr8A7 CYS 41 HB3 -0.03 0.03 0.07 -0.04 2.97 2.99 1cr8A7 GLU 42 H -0.00 0.08 -0.07 -0.55 8.60 8.06 1cr8A7 GLU 42 HA 0.00 0.18 0.68 -0.75 4.29 4.40 1cr8A7 GLU 42 HB2 0.00 -0.02 -0.15 -0.04 2.09 1.88 1cr8A7 GLU 42 HB3 0.00 -0.00 -0.06 -0.04 1.99 1.88 1cr8A7 GLU 42 HG2 0.00 -0.02 -0.17 -0.04 2.34 2.12 1cr8A7 GLU 42 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 1cr8A7 GLY 43 H 0.00 0.33 0.18 -0.55 8.43 8.39 1cr8A7 GLY 43 HA2 0.00 0.09 0.34 -0.51 4.01 3.93 1cr8A7 GLY 43 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 1cr8A7 VAL 44 H 0.00 0.16 0.03 -0.55 8.24 7.88 1cr8A7 VAL 44 HA 0.00 0.10 0.14 -0.75 4.13 3.62 1cr8A7 VAL 44 HB 0.00 0.00 0.07 -0.04 2.12 2.15 1cr8A7 VAL 44 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1cr8A7 VAL 44 HG23 0.00 0.01 0.03 -0.04 0.95 0.95