============================================================================= 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 13.432 2.654 -16.801 -99.200 -91.000 PHE 9 1.000 12.846 9.013 -3.864 -99.200 -91.000 TRP 22 1.040 23.652 8.362 -8.128 -99.200 -91.000 TRP6 22 1.020 25.846 9.064 -7.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cr8A19 PRO 3 HA 0.01 -0.04 0.17 -0.51 4.44 4.07 1cr8A19 PRO 3 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 1cr8A19 PRO 3 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 1cr8A19 PRO 3 HG2 0.00 0.00 0.05 -0.04 2.03 2.05 1cr8A19 PRO 3 HG3 0.00 -0.02 0.03 -0.04 2.03 2.01 1cr8A19 PRO 3 HD2 0.00 -0.01 -0.02 -0.04 3.68 3.62 1cr8A19 PRO 3 HD3 0.00 -0.01 0.02 -0.04 3.65 3.62 1cr8A19 GLY 4 H 0.01 0.07 0.03 -0.55 8.43 7.99 1cr8A19 GLY 4 HA2 -0.00 0.22 0.67 -0.51 4.01 4.39 1cr8A19 GLY 4 HA3 -0.00 -0.05 0.37 -0.51 4.01 3.82 1cr8A19 GLY 5 H -0.01 0.10 0.11 -0.55 8.43 8.08 1cr8A19 GLY 5 HA2 0.00 -0.00 0.25 -0.51 4.01 3.75 1cr8A19 GLY 5 HA3 0.02 0.12 0.64 -0.51 4.01 4.29 1cr8A19 CYS 6 H 0.04 0.10 0.01 -0.55 8.50 8.10 1cr8A19 CYS 6 HA -0.01 0.22 0.71 -0.75 4.58 4.74 1cr8A19 CYS 6 HB2 0.04 -0.06 -0.04 -0.04 2.97 2.87 1cr8A19 CYS 6 HB3 -0.03 0.02 -0.08 -0.04 2.97 2.84 1cr8A19 HIS 7 H 0.13 0.28 0.18 -0.55 8.41 8.45 1cr8A19 HIS 7 HA 0.02 0.17 0.48 -0.75 4.63 4.54 1cr8A19 HIS 7 HB2 0.03 -0.04 -0.11 -0.04 3.26 3.11 1cr8A19 HIS 7 HB3 0.03 -0.03 0.01 -0.04 3.20 3.17 1cr8A19 HIS 7 HD2 0.01 0.23 0.21 -0.04 6.97 7.37 1cr8A19 HIS 7 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1cr8A19 THR 8 H 0.03 0.18 0.11 -0.55 8.28 8.05 1cr8A19 THR 8 HA 0.03 0.03 0.19 -0.75 4.39 3.89 1cr8A19 THR 8 HB -0.01 0.04 0.15 -0.04 4.32 4.45 1cr8A19 THR 8 HG23 0.02 0.00 0.09 -0.04 1.22 1.29 1cr8A19 ASP 9 H 0.04 0.13 0.08 -0.55 8.40 8.10 1cr8A19 ASP 9 HA 0.05 0.05 0.37 -0.75 4.63 4.36 1cr8A19 ASP 9 HB2 0.03 0.02 0.19 -0.04 2.71 2.91 1cr8A19 ASP 9 HB3 0.03 0.00 0.07 -0.04 2.70 2.76 1cr8A19 GLU 10 H 0.09 0.42 -0.36 -0.55 8.60 8.20 1cr8A19 GLU 10 HA 0.12 -0.10 0.57 -0.75 4.29 4.12 1cr8A19 GLU 10 HB2 0.11 -0.05 -0.03 -0.04 2.09 2.08 1cr8A19 GLU 10 HB3 0.11 -0.02 -0.07 -0.04 1.99 1.97 1cr8A19 GLU 10 HG2 0.13 -0.03 -0.23 -0.04 2.34 2.18 1cr8A19 GLU 10 HG3 0.12 -0.06 -0.53 -0.04 2.34 1.84 1cr8A19 PHE 11 H 0.23 0.62 0.35 -0.55 8.34 8.99 1cr8A19 PHE 11 HA 0.03 0.19 0.53 -0.75 4.62 4.62 1cr8A19 PHE 11 HB2 0.05 0.06 0.04 -0.04 3.15 3.25 1cr8A19 PHE 11 HB3 0.04 -0.13 0.08 -0.04 3.06 3.02 1cr8A19 PHE 11 HD2 0.03 -0.03 -0.09 -0.04 7.28 7.16 1cr8A19 PHE 11 HE2 0.02 -0.13 -0.18 -0.04 7.38 7.04 1cr8A19 PHE 11 HZ 0.02 -0.04 -0.16 -0.04 7.32 7.10 1cr8A19 GLN 12 H -0.27 0.23 0.14 -0.55 8.47 8.03 1cr8A19 GLN 12 HA -0.26 0.31 0.91 -0.75 4.36 4.56 1cr8A19 GLN 12 HB2 -0.10 -0.06 -0.08 -0.04 2.15 1.87 1cr8A19 GLN 12 HB3 -0.17 -0.01 0.11 -0.04 2.02 1.91 1cr8A19 GLN 12 HG2 -0.16 0.01 -0.29 -0.04 2.40 1.92 1cr8A19 GLN 12 HG3 -0.11 0.14 -0.11 -0.04 2.39 2.26 1cr8A19 GLN 12 HE21 -0.06 0.05 -0.05 -0.04 6.97 6.86 1cr8A19 GLN 12 HE22 -0.04 0.00 0.00 -0.04 7.69 7.61 1cr8A19 CYS 13 H -0.35 0.89 0.13 -0.55 8.50 8.62 1cr8A19 CYS 13 HA -0.49 -0.02 0.38 -0.75 4.58 3.70 1cr8A19 CYS 13 HB2 -0.13 0.21 0.17 -0.04 2.97 3.18 1cr8A19 CYS 13 HB3 -0.12 -0.22 0.27 -0.04 2.97 2.86 1cr8A19 ARG 14 H -0.14 0.16 0.18 -0.55 8.46 8.11 1cr8A19 ARG 14 HA -0.08 0.16 0.20 -0.75 4.34 3.86 1cr8A19 ARG 14 HB2 -0.02 0.07 0.10 -0.04 1.90 2.01 1cr8A19 ARG 14 HB3 -0.03 0.06 0.12 -0.04 1.80 1.91 1cr8A19 ARG 14 HG2 0.04 0.06 -0.00 -0.04 1.67 1.72 1cr8A19 ARG 14 HG3 0.02 -0.18 -0.00 -0.04 1.67 1.47 1cr8A19 ARG 14 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.07 1cr8A19 ARG 14 HD3 0.00 0.03 -0.60 -0.04 3.22 2.61 1cr8A19 LEU 15 H -0.05 -0.11 -0.65 -0.55 8.37 7.02 1cr8A19 LEU 15 HA -0.01 0.19 0.49 -0.75 4.35 4.26 1cr8A19 LEU 15 HB2 0.00 -0.13 -0.06 -0.04 1.64 1.41 1cr8A19 LEU 15 HB3 -0.01 -0.06 -0.11 -0.04 1.64 1.41 1cr8A19 LEU 15 HG -0.00 0.07 0.05 -0.04 1.64 1.71 1cr8A19 LEU 15 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1cr8A19 LEU 15 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1cr8A19 ASP 16 H -0.05 0.18 -0.22 -0.55 8.40 7.76 1cr8A19 ASP 16 HA -0.03 0.19 0.69 -0.75 4.63 4.73 1cr8A19 ASP 16 HB2 -0.02 0.17 -0.17 -0.04 2.71 2.64 1cr8A19 ASP 16 HB3 -0.03 -0.23 -0.01 -0.04 2.70 2.39 1cr8A19 GLY 17 H -0.06 -0.16 0.23 -0.55 8.43 7.90 1cr8A19 GLY 17 HA2 -0.08 0.08 0.32 -0.51 4.01 3.83 1cr8A19 GLY 17 HA3 -0.05 0.18 0.45 -0.51 4.01 4.07 1cr8A19 LEU 18 H -0.06 -0.12 0.20 -0.55 8.37 7.84 1cr8A19 LEU 18 HA -0.04 0.10 0.46 -0.75 4.35 4.12 1cr8A19 LEU 18 HB2 -0.03 0.08 0.16 -0.04 1.64 1.82 1cr8A19 LEU 18 HB3 -0.04 -0.23 0.22 -0.04 1.64 1.56 1cr8A19 LEU 18 HG 0.00 0.04 0.07 -0.04 1.64 1.71 1cr8A19 LEU 18 HD13 0.03 -0.00 -0.44 -0.04 0.93 0.48 1cr8A19 LEU 18 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.87 1cr8A19 CYS 19 H -0.04 0.17 0.22 -0.55 8.50 8.30 1cr8A19 CYS 19 HA -0.04 0.36 0.83 -0.75 4.58 4.97 1cr8A19 CYS 19 HB2 -0.05 -0.01 0.18 -0.04 2.97 3.04 1cr8A19 CYS 19 HB3 -0.04 -0.06 -0.05 -0.04 2.97 2.78 1cr8A19 ILE 20 H 0.10 0.63 0.29 -0.55 8.25 8.72 1cr8A19 ILE 20 HA 0.09 0.27 0.92 -0.75 4.18 4.70 1cr8A19 ILE 20 HB 0.14 0.06 -0.04 -0.04 1.89 2.01 1cr8A19 ILE 20 HG12 0.21 -0.10 -0.30 -0.04 1.49 1.26 1cr8A19 ILE 20 HG13 0.30 0.06 -0.11 -0.04 1.21 1.41 1cr8A19 ILE 20 HG23 0.05 0.02 -0.29 -0.04 0.93 0.67 1cr8A19 ILE 20 HD13 0.24 -0.02 -0.26 -0.04 0.88 0.80 1cr8A19 PRO 21 HA 0.15 0.05 0.48 -0.51 4.44 4.60 1cr8A19 PRO 21 HB2 0.28 0.01 0.07 -0.04 2.28 2.60 1cr8A19 PRO 21 HB3 0.17 0.08 0.09 -0.04 2.02 2.32 1cr8A19 PRO 21 HG2 0.35 0.01 0.14 -0.04 2.03 2.49 1cr8A19 PRO 21 HG3 0.17 0.10 0.09 -0.04 2.03 2.35 1cr8A19 PRO 21 HD2 0.11 0.11 0.21 -0.04 3.68 4.07 1cr8A19 PRO 21 HD3 0.10 0.19 0.16 -0.04 3.65 4.07 1cr8A19 LEU 22 H 0.11 0.22 0.29 -0.55 8.37 8.44 1cr8A19 LEU 22 HA 0.08 -0.01 0.04 -0.75 4.35 3.71 1cr8A19 LEU 22 HB2 0.12 -0.10 0.26 -0.04 1.64 1.88 1cr8A19 LEU 22 HB3 0.05 0.12 0.16 -0.04 1.64 1.94 1cr8A19 LEU 22 HG -0.04 -0.12 0.17 -0.04 1.64 1.61 1cr8A19 LEU 22 HD13 0.06 0.03 0.00 -0.04 0.93 0.98 1cr8A19 LEU 22 HD23 -0.00 0.04 0.01 -0.04 0.89 0.89 1cr8A19 ARG 23 H -0.02 0.04 -0.26 -0.55 8.46 7.67 1cr8A19 ARG 23 HA -0.21 0.10 0.59 -0.75 4.34 4.06 1cr8A19 ARG 23 HB2 -0.56 0.03 0.07 -0.04 1.90 1.40 1cr8A19 ARG 23 HB3 -0.20 0.02 0.10 -0.04 1.80 1.67 1cr8A19 ARG 23 HG2 -0.03 -0.12 -0.12 -0.04 1.67 1.36 1cr8A19 ARG 23 HG3 -0.29 0.10 -0.11 -0.04 1.67 1.33 1cr8A19 ARG 23 HD2 -0.22 0.02 -0.03 -0.04 3.22 2.95 1cr8A19 ARG 23 HD3 -0.09 0.02 -0.01 -0.04 3.22 3.09 1cr8A19 TRP 24 H 0.13 0.56 -0.10 -0.55 7.97 8.01 1cr8A19 TRP 24 HA -0.02 0.10 0.71 -0.75 4.62 4.66 1cr8A19 TRP 24 HB2 0.01 0.07 0.06 -0.04 3.23 3.32 1cr8A19 TRP 24 HB3 -0.00 -0.10 0.17 -0.04 3.23 3.26 1cr8A19 TRP 24 HD1 0.02 0.15 0.06 -0.04 7.22 7.41 1cr8A19 TRP 24 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.14 1cr8A19 TRP 24 HE3 -0.01 -0.13 0.06 -0.04 7.59 7.47 1cr8A19 TRP 24 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1cr8A19 TRP 24 HZ3 -0.00 -0.00 -0.00 -0.04 7.13 7.08 1cr8A19 TRP 24 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1cr8A19 ARG 25 H -0.01 0.69 -0.09 -0.55 8.46 8.49 1cr8A19 ARG 25 HA -0.11 -0.09 0.76 -0.75 4.34 4.15 1cr8A19 ARG 25 HB2 -0.11 0.15 0.22 -0.04 1.90 2.12 1cr8A19 ARG 25 HB3 -0.21 0.13 0.31 -0.04 1.80 1.98 1cr8A19 ARG 25 HG2 -0.29 -0.17 -0.01 -0.04 1.67 1.16 1cr8A19 ARG 25 HG3 -0.20 -0.05 0.07 -0.04 1.67 1.44 1cr8A19 ARG 25 HD2 -0.79 0.32 0.35 -0.04 3.22 3.06 1cr8A19 ARG 25 HD3 -2.55 -0.19 0.02 -0.04 3.22 0.46 1cr8A19 CYS 26 H 0.03 -0.03 -0.61 -0.55 8.50 7.35 1cr8A19 CYS 26 HA -0.02 0.06 0.28 -0.75 4.58 4.13 1cr8A19 CYS 26 HB2 -0.05 0.14 -0.28 -0.04 2.97 2.74 1cr8A19 CYS 26 HB3 -0.05 0.00 -0.07 -0.04 2.97 2.81 1cr8A19 ASP 27 H 0.09 -0.05 0.06 -0.55 8.40 7.96 1cr8A19 ASP 27 HA 0.06 0.25 0.55 -0.75 4.63 4.74 1cr8A19 ASP 27 HB2 0.26 0.06 0.06 -0.04 2.71 3.06 1cr8A19 ASP 27 HB3 0.19 0.09 0.06 -0.04 2.70 2.99 1cr8A19 GLY 28 H 0.09 -0.02 0.08 -0.55 8.43 8.03 1cr8A19 GLY 28 HA2 0.03 0.02 0.25 -0.51 4.01 3.81 1cr8A19 GLY 28 HA3 0.04 0.26 0.72 -0.51 4.01 4.52 1cr8A19 ASP 29 H 0.09 0.04 0.03 -0.55 8.40 8.01 1cr8A19 ASP 29 HA -0.00 0.17 0.79 -0.75 4.63 4.84 1cr8A19 ASP 29 HB2 -0.05 -0.04 0.13 -0.04 2.71 2.70 1cr8A19 ASP 29 HB3 -0.08 0.05 -0.03 -0.04 2.70 2.59 1cr8A19 THR 30 H 0.00 0.26 0.08 -0.55 8.28 8.08 1cr8A19 THR 30 HA 0.03 -0.10 0.39 -0.75 4.39 3.95 1cr8A19 THR 30 HB 0.03 0.05 0.01 -0.04 4.32 4.38 1cr8A19 THR 30 HG23 0.02 0.02 0.10 -0.04 1.22 1.31 1cr8A19 ASP 31 H 0.04 0.42 0.26 -0.55 8.40 8.58 1cr8A19 ASP 31 HA -0.01 0.12 0.25 -0.75 4.63 4.24 1cr8A19 ASP 31 HB2 0.10 -0.09 0.02 -0.04 2.71 2.70 1cr8A19 ASP 31 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1cr8A19 CYS 32 H 0.15 -0.02 -0.08 -0.55 8.50 8.01 1cr8A19 CYS 32 HA 0.08 0.13 0.62 -0.75 4.58 4.65 1cr8A19 CYS 32 HB2 0.31 0.15 -0.03 -0.04 2.97 3.37 1cr8A19 CYS 32 HB3 0.33 -0.18 -0.01 -0.04 2.97 3.07 1cr8A19 MET 33 H 0.03 0.09 0.09 -0.55 8.47 8.13 1cr8A19 MET 33 HA 0.01 0.20 0.16 -0.75 4.52 4.14 1cr8A19 MET 33 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.23 1cr8A19 MET 33 HB3 0.00 -0.09 0.03 -0.04 2.03 1.94 1cr8A19 MET 33 HG2 0.00 0.05 0.11 -0.04 2.63 2.74 1cr8A19 MET 33 HG3 -0.00 0.07 0.08 -0.04 2.56 2.67 1cr8A19 MET 33 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.07 1cr8A19 ASP 34 H 0.06 0.13 -1.03 -0.55 8.40 7.02 1cr8A19 ASP 34 HA 0.02 0.25 0.52 -0.75 4.63 4.67 1cr8A19 ASP 34 HB2 0.03 0.11 0.01 -0.04 2.71 2.82 1cr8A19 ASP 34 HB3 0.06 -0.27 0.11 -0.04 2.70 2.56 1cr8A19 SER 35 H 0.07 -0.06 0.14 -0.55 8.46 8.07 1cr8A19 SER 35 HA 0.04 0.10 0.47 -0.75 4.49 4.35 1cr8A19 SER 35 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 1cr8A19 SER 35 HB3 0.03 0.30 -0.09 -0.04 3.93 4.13 1cr8A19 SER 36 H 0.14 0.01 0.14 -0.55 8.46 8.21 1cr8A19 SER 36 HA 0.06 0.16 0.12 -0.75 4.49 4.07 1cr8A19 SER 36 HB2 0.42 -0.08 0.02 -0.04 3.95 4.28 1cr8A19 SER 36 HB3 0.30 0.16 0.07 -0.04 3.93 4.42 1cr8A19 ASP 37 H 0.06 -0.09 -0.43 -0.55 8.40 7.40 1cr8A19 ASP 37 HA -0.47 0.09 0.52 -0.75 4.63 4.02 1cr8A19 ASP 37 HB2 0.01 -0.08 0.00 -0.04 2.71 2.60 1cr8A19 ASP 37 HB3 -0.02 0.19 0.08 -0.04 2.70 2.92 1cr8A19 GLU 38 H -0.03 0.35 -0.03 -0.55 8.60 8.35 1cr8A19 GLU 38 HA -0.06 0.36 0.53 -0.75 4.29 4.37 1cr8A19 GLU 38 HB2 -0.01 0.09 -0.11 -0.04 2.09 2.02 1cr8A19 GLU 38 HB3 -0.01 -0.11 -0.47 -0.04 1.99 1.36 1cr8A19 GLU 38 HG2 0.01 0.13 -0.05 -0.04 2.34 2.39 1cr8A19 GLU 38 HG3 0.02 0.08 -0.17 -0.04 2.34 2.24 1cr8A19 LYS 39 H -0.01 0.39 0.11 -0.55 8.42 8.36 1cr8A19 LYS 39 HA 0.00 0.08 0.33 -0.75 4.32 3.98 1cr8A19 LYS 39 HB2 0.02 0.02 -0.18 -0.04 1.87 1.69 1cr8A19 LYS 39 HB3 0.02 0.00 -0.10 -0.04 1.79 1.67 1cr8A19 LYS 39 HG2 0.02 -0.05 -0.05 -0.04 1.46 1.35 1cr8A19 LYS 39 HG3 0.01 0.06 0.09 -0.04 1.46 1.58 1cr8A19 LYS 39 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 1cr8A19 LYS 39 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 1cr8A19 LYS 39 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1cr8A19 LYS 39 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1cr8A19 SER 40 H -0.02 0.29 -0.93 -0.55 8.46 7.25 1cr8A19 SER 40 HA -0.01 0.07 0.25 -0.75 4.49 4.05 1cr8A19 SER 40 HB2 -0.02 0.03 -0.12 -0.04 3.95 3.80 1cr8A19 SER 40 HB3 -0.01 -0.00 0.15 -0.04 3.93 4.02 1cr8A19 CYS 41 H -0.02 0.40 0.18 -0.55 8.50 8.51 1cr8A19 CYS 41 HA -0.03 0.18 0.68 -0.75 4.58 4.65 1cr8A19 CYS 41 HB2 -0.04 0.05 0.22 -0.04 2.97 3.16 1cr8A19 CYS 41 HB3 -0.02 0.00 0.13 -0.04 2.97 3.04 1cr8A19 GLU 42 H -0.01 0.04 -0.51 -0.55 8.60 7.58 1cr8A19 GLU 42 HA -0.01 0.10 0.30 -0.75 4.29 3.93 1cr8A19 GLU 42 HB2 -0.00 0.02 0.05 -0.04 2.09 2.11 1cr8A19 GLU 42 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 1cr8A19 GLU 42 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.29 1cr8A19 GLU 42 HG3 -0.00 -0.06 -0.03 -0.04 2.34 2.20 1cr8A19 GLY 43 H -0.01 0.63 0.05 -0.55 8.43 8.55 1cr8A19 GLY 43 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 1cr8A19 GLY 43 HA3 -0.01 0.02 0.33 -0.51 4.01 3.85 1cr8A19 VAL 44 H -0.00 0.49 0.26 -0.55 8.24 8.44 1cr8A19 VAL 44 HA -0.00 0.19 0.61 -0.75 4.13 4.18 1cr8A19 VAL 44 HB -0.00 0.01 -0.17 -0.04 2.12 1.92 1cr8A19 VAL 44 HG13 -0.00 0.04 0.03 -0.04 0.97 1.00 1cr8A19 VAL 44 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.93