============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 -10.840 7.352 1.747 -99.200 -91.000 PHE 15 1.000 -5.887 6.512 -2.324 -99.200 -91.000 PHE 22 1.000 7.301 3.697 -8.452 -99.200 -91.000 PHE 26 1.000 6.939 0.234 -5.915 -99.200 -91.000 TYR 28 0.840 -0.579 -7.289 -5.101 -99.200 -91.000 HIS 43 0.900 -11.960 -11.977 -6.202 -99.200 -91.000 TRP 48 1.040 -2.038 -3.072 0.455 -99.200 -91.000 TRP6 48 1.020 -1.591 -4.729 -1.164 -99.200 -91.000 TYR 50 0.840 -2.396 6.481 4.109 -99.200 -91.000 HIS 53 0.900 -0.883 2.134 0.191 -99.200 -91.000 PHE 56 1.000 4.597 1.930 -0.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z4hA13 MET 1 HA 0.04 -0.04 0.17 -0.75 4.52 3.94 1z4hA13 MET 1 HB2 0.03 -0.01 0.02 -0.04 2.15 2.15 1z4hA13 MET 1 HB3 0.02 -0.01 0.05 -0.04 2.03 2.05 1z4hA13 MET 1 HG2 0.03 -0.03 0.03 -0.04 2.63 2.62 1z4hA13 MET 1 HG3 0.03 0.02 -0.24 -0.04 2.56 2.34 1z4hA13 MET 1 HE3 0.02 0.00 -0.02 -0.04 2.10 2.05 1z4hA13 GLN 2 H 0.05 0.34 0.10 -0.55 8.47 8.41 1z4hA13 GLN 2 HA 0.12 0.09 0.69 -0.75 4.36 4.51 1z4hA13 GLN 2 HB2 0.06 0.08 -0.22 -0.04 2.15 2.03 1z4hA13 GLN 2 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.00 1z4hA13 GLN 2 HG2 0.08 -0.06 -0.27 -0.04 2.40 2.11 1z4hA13 GLN 2 HG3 0.09 0.02 0.01 -0.04 2.39 2.46 1z4hA13 GLN 2 HE21 0.05 0.02 -0.05 -0.04 6.97 6.94 1z4hA13 GLN 2 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 1z4hA13 HIS 3 H 0.22 0.21 0.06 -0.55 8.41 8.35 1z4hA13 HIS 3 HA -0.00 0.19 0.95 -0.75 4.63 5.01 1z4hA13 HIS 3 HB2 -0.03 0.04 -0.11 -0.04 3.26 3.12 1z4hA13 HIS 3 HB3 -0.08 -0.04 0.11 -0.04 3.20 3.14 1z4hA13 HIS 3 HD2 -0.06 0.06 -0.07 -0.04 6.97 6.86 1z4hA13 HIS 3 HE1 -0.14 -0.01 -0.01 -0.04 7.75 7.54 1z4hA13 GLU 4 H 0.09 0.23 0.05 -0.55 8.60 8.43 1z4hA13 GLU 4 HA -0.08 0.16 0.90 -0.75 4.29 4.51 1z4hA13 GLU 4 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.17 1z4hA13 GLU 4 HB3 -0.04 0.04 -0.00 -0.04 1.99 1.95 1z4hA13 GLU 4 HG2 0.04 -0.08 -0.22 -0.04 2.34 2.03 1z4hA13 GLU 4 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 1z4hA13 LEU 5 H -0.34 0.23 0.13 -0.55 8.37 7.85 1z4hA13 LEU 5 HA -0.22 0.20 0.91 -0.75 4.35 4.49 1z4hA13 LEU 5 HB2 -0.30 0.01 -0.03 -0.04 1.64 1.28 1z4hA13 LEU 5 HB3 -0.72 0.02 -0.26 -0.04 1.64 0.63 1z4hA13 LEU 5 HG -0.86 0.01 -0.25 -0.04 1.64 0.50 1z4hA13 LEU 5 HD13 -0.17 0.01 -0.35 -0.04 0.93 0.37 1z4hA13 LEU 5 HD23 -0.70 0.01 -0.16 -0.04 0.89 -0.00 1z4hA13 GLN 6 H -0.19 0.16 0.08 -0.55 8.47 7.98 1z4hA13 GLN 6 HA -0.20 0.24 0.74 -0.75 4.36 4.38 1z4hA13 GLN 6 HB2 -0.03 0.03 0.12 -0.04 2.15 2.23 1z4hA13 GLN 6 HB3 -0.07 0.04 0.01 -0.04 2.02 1.96 1z4hA13 GLN 6 HG2 -0.06 -0.00 0.09 -0.04 2.40 2.39 1z4hA13 GLN 6 HG3 -0.02 -0.16 -0.09 -0.04 2.39 2.07 1z4hA13 GLN 6 HE21 -0.00 -0.06 0.01 -0.04 6.97 6.88 1z4hA13 GLN 6 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1z4hA13 PRO 7 HA 0.41 -0.00 0.15 -0.51 4.44 4.49 1z4hA13 PRO 7 HB2 0.08 0.04 0.04 -0.04 2.28 2.39 1z4hA13 PRO 7 HB3 0.12 0.01 0.08 -0.04 2.02 2.19 1z4hA13 PRO 7 HG2 0.07 0.08 0.07 -0.04 2.03 2.22 1z4hA13 PRO 7 HG3 0.15 0.08 0.07 -0.04 2.03 2.29 1z4hA13 PRO 7 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 1z4hA13 PRO 7 HD3 0.12 0.20 0.15 -0.04 3.65 4.07 1z4hA13 ASP 8 H 0.03 0.12 -0.49 -0.55 8.40 7.51 1z4hA13 ASP 8 HA 0.05 0.06 1.04 -0.75 4.63 5.02 1z4hA13 ASP 8 HB2 0.03 -0.00 0.02 -0.04 2.71 2.72 1z4hA13 ASP 8 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 1z4hA13 SER 9 H 0.05 0.20 0.28 -0.55 8.46 8.44 1z4hA13 SER 9 HA 0.02 0.08 0.33 -0.75 4.49 4.16 1z4hA13 SER 9 HB2 -0.04 0.25 0.10 -0.04 3.95 4.22 1z4hA13 SER 9 HB3 -0.09 -0.01 -0.20 -0.04 3.93 3.59 1z4hA13 LEU 10 H 0.05 0.20 0.12 -0.55 8.37 8.20 1z4hA13 LEU 10 HA 0.05 0.27 0.88 -0.75 4.35 4.80 1z4hA13 LEU 10 HB2 0.03 0.02 0.02 -0.04 1.64 1.67 1z4hA13 LEU 10 HB3 0.02 -0.02 0.00 -0.04 1.64 1.61 1z4hA13 LEU 10 HG 0.02 0.00 0.11 -0.04 1.64 1.73 1z4hA13 LEU 10 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1z4hA13 LEU 10 HD23 0.02 -0.00 0.09 -0.04 0.89 0.96 1z4hA13 VAL 11 H 0.07 0.79 0.36 -0.55 8.24 8.92 1z4hA13 VAL 11 HA -0.23 0.22 0.87 -0.75 4.13 4.23 1z4hA13 VAL 11 HB 0.30 -0.04 -0.00 -0.04 2.12 2.33 1z4hA13 VAL 11 HG13 0.02 0.02 -0.21 -0.04 0.97 0.76 1z4hA13 VAL 11 HG23 -0.11 0.01 -0.40 -0.04 0.95 0.41 1z4hA13 ASP 12 H 0.17 0.16 0.15 -0.55 8.40 8.33 1z4hA13 ASP 12 HA 0.20 0.28 0.97 -0.75 4.63 5.33 1z4hA13 ASP 12 HB2 0.10 0.17 -0.03 -0.04 2.71 2.92 1z4hA13 ASP 12 HB3 0.21 -0.06 0.08 -0.04 2.70 2.89 1z4hA13 LEU 13 H 0.20 0.30 0.17 -0.55 8.37 8.49 1z4hA13 LEU 13 HA 0.11 0.10 0.41 -0.75 4.35 4.21 1z4hA13 LEU 13 HB2 0.16 0.00 0.18 -0.04 1.64 1.93 1z4hA13 LEU 13 HB3 0.14 0.05 0.01 -0.04 1.64 1.79 1z4hA13 LEU 13 HG 0.26 0.07 0.02 -0.04 1.64 1.95 1z4hA13 LEU 13 HD13 0.30 -0.00 -0.01 -0.04 0.93 1.17 1z4hA13 LEU 13 HD23 0.29 -0.02 -0.02 -0.04 0.89 1.10 1z4hA13 LYS 14 H 0.14 0.13 -0.05 -0.55 8.42 8.09 1z4hA13 LYS 14 HA 0.08 0.12 0.39 -0.75 4.32 4.16 1z4hA13 LYS 14 HB2 0.09 0.03 0.10 -0.04 1.87 2.05 1z4hA13 LYS 14 HB3 0.13 -0.01 0.03 -0.04 1.79 1.90 1z4hA13 LYS 14 HG2 0.08 0.03 -0.13 -0.04 1.46 1.40 1z4hA13 LYS 14 HG3 0.05 0.02 0.04 -0.04 1.46 1.53 1z4hA13 LYS 14 HD2 0.06 -0.01 0.00 -0.04 1.69 1.71 1z4hA13 LYS 14 HD3 0.08 0.01 -0.04 -0.04 1.68 1.70 1z4hA13 LYS 14 HE2 0.04 0.00 -0.01 -0.04 2.99 2.97 1z4hA13 LYS 14 HE3 0.04 0.03 -0.02 -0.04 2.99 3.01 1z4hA13 PHE 15 H 0.28 -0.07 -0.51 -0.55 8.34 7.48 1z4hA13 PHE 15 HA 0.08 0.15 0.44 -0.75 4.62 4.53 1z4hA13 PHE 15 HB2 0.11 -0.03 0.12 -0.04 3.15 3.32 1z4hA13 PHE 15 HB3 0.15 0.08 0.15 -0.04 3.06 3.40 1z4hA13 PHE 15 HD2 0.15 -0.01 -0.08 -0.04 7.28 7.29 1z4hA13 PHE 15 HE2 0.15 0.02 -0.02 -0.04 7.38 7.49 1z4hA13 PHE 15 HZ 0.03 0.14 0.04 -0.04 7.32 7.49 1z4hA13 ILE 16 H 0.24 0.59 -0.09 -0.55 8.25 8.44 1z4hA13 ILE 16 HA 0.12 0.04 0.46 -0.75 4.18 4.05 1z4hA13 ILE 16 HB -0.10 0.12 0.05 -0.04 1.89 1.92 1z4hA13 ILE 16 HG12 0.23 -0.04 -0.08 -0.04 1.49 1.55 1z4hA13 ILE 16 HG13 0.16 0.40 0.07 -0.04 1.21 1.81 1z4hA13 ILE 16 HG23 -0.55 -0.02 -0.06 -0.04 0.93 0.26 1z4hA13 ILE 16 HD13 -0.52 -0.04 -0.11 -0.04 0.88 0.17 1z4hA13 MET 17 H 0.03 0.34 -0.35 -0.55 8.47 7.94 1z4hA13 MET 17 HA -0.02 -0.04 0.56 -0.75 4.52 4.27 1z4hA13 MET 17 HB2 0.00 0.23 0.16 -0.04 2.15 2.50 1z4hA13 MET 17 HB3 -0.03 -0.00 0.01 -0.04 2.03 1.97 1z4hA13 MET 17 HG2 0.02 0.25 0.13 -0.04 2.63 2.99 1z4hA13 MET 17 HG3 0.03 0.08 0.07 -0.04 2.56 2.71 1z4hA13 MET 17 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.98 1z4hA13 ALA 18 H -0.08 0.31 -0.19 -0.55 8.40 7.90 1z4hA13 ALA 18 HA -0.11 0.09 0.48 -0.75 4.34 4.04 1z4hA13 ALA 18 HB3 -0.26 0.00 0.09 -0.04 1.41 1.21 1z4hA13 ASP 19 H -0.14 0.28 -0.36 -0.55 8.40 7.63 1z4hA13 ASP 19 HA -0.09 0.01 0.36 -0.75 4.63 4.16 1z4hA13 ASP 19 HB2 0.08 -0.05 0.10 -0.04 2.71 2.80 1z4hA13 ASP 19 HB3 0.06 0.18 0.18 -0.04 2.70 3.07 1z4hA13 THR 20 H -0.01 0.22 -0.35 -0.55 8.28 7.59 1z4hA13 THR 20 HA -0.01 0.23 0.90 -0.75 4.39 4.75 1z4hA13 THR 20 HB 0.17 0.01 -0.03 -0.04 4.32 4.43 1z4hA13 THR 20 HG23 0.40 -0.00 -0.18 -0.04 1.22 1.40 1z4hA13 GLY 21 H -0.14 -0.19 0.25 -0.55 8.43 7.81 1z4hA13 GLY 21 HA2 -0.22 0.19 0.37 -0.51 4.01 3.84 1z4hA13 GLY 21 HA3 -0.42 0.14 0.76 -0.51 4.01 3.98 1z4hA13 PHE 22 H -0.09 -0.07 0.25 -0.55 8.34 7.88 1z4hA13 PHE 22 HA -0.16 0.26 0.93 -0.75 4.62 4.90 1z4hA13 PHE 22 HB2 -0.36 -0.01 -0.01 -0.04 3.15 2.73 1z4hA13 PHE 22 HB3 -0.38 -0.11 0.15 -0.04 3.06 2.68 1z4hA13 PHE 22 HD2 -0.42 -0.05 -0.03 -0.04 7.28 6.74 1z4hA13 PHE 22 HE2 -0.21 0.03 -0.08 -0.04 7.38 7.07 1z4hA13 PHE 22 HZ -0.19 0.03 -0.08 -0.04 7.32 7.04 1z4hA13 GLY 23 H 0.16 0.14 0.17 -0.55 8.43 8.36 1z4hA13 GLY 23 HA2 0.06 0.24 0.72 -0.51 4.01 4.52 1z4hA13 GLY 23 HA3 0.07 0.06 0.35 -0.51 4.01 3.97 1z4hA13 LYS 24 H 0.05 0.23 0.15 -0.55 8.42 8.30 1z4hA13 LYS 24 HA 0.10 0.06 0.33 -0.75 4.32 4.06 1z4hA13 LYS 24 HB2 -0.06 0.07 -0.00 -0.04 1.87 1.83 1z4hA13 LYS 24 HB3 0.08 0.03 0.12 -0.04 1.79 1.98 1z4hA13 LYS 24 HG2 0.02 -0.01 0.14 -0.04 1.46 1.57 1z4hA13 LYS 24 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 1z4hA13 LYS 24 HD2 -0.08 0.05 -0.01 -0.04 1.69 1.61 1z4hA13 LYS 24 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 1z4hA13 LYS 24 HE2 -0.02 0.05 0.01 -0.04 2.99 2.99 1z4hA13 LYS 24 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1z4hA13 THR 25 H 0.03 0.09 -0.27 -0.55 8.28 7.58 1z4hA13 THR 25 HA -0.03 0.09 0.35 -0.75 4.39 4.05 1z4hA13 THR 25 HB -0.01 0.02 0.08 -0.04 4.32 4.37 1z4hA13 THR 25 HG23 0.05 0.01 -0.01 -0.04 1.22 1.22 1z4hA13 PHE 26 H 0.16 0.15 -0.16 -0.55 8.34 7.94 1z4hA13 PHE 26 HA -0.11 0.10 0.43 -0.75 4.62 4.29 1z4hA13 PHE 26 HB2 -0.16 0.03 0.10 -0.04 3.15 3.07 1z4hA13 PHE 26 HB3 -0.06 0.06 0.14 -0.04 3.06 3.16 1z4hA13 PHE 26 HD2 -0.25 0.01 -0.12 -0.04 7.28 6.88 1z4hA13 PHE 26 HE2 -0.26 0.12 -0.09 -0.04 7.38 7.11 1z4hA13 PHE 26 HZ 0.01 0.04 -0.10 -0.04 7.32 7.22 1z4hA13 ILE 27 H 0.06 0.32 -0.29 -0.55 8.25 7.79 1z4hA13 ILE 27 HA -0.71 0.05 0.23 -0.75 4.18 3.00 1z4hA13 ILE 27 HB -0.05 0.08 0.17 -0.04 1.89 2.05 1z4hA13 ILE 27 HG12 -0.14 0.02 -0.17 -0.04 1.49 1.16 1z4hA13 ILE 27 HG13 0.08 0.20 -0.31 -0.04 1.21 1.14 1z4hA13 ILE 27 HG23 -0.96 -0.01 -0.15 -0.04 0.93 -0.23 1z4hA13 ILE 27 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 1z4hA13 TYR 28 H 0.23 0.61 0.01 -0.55 8.29 8.60 1z4hA13 TYR 28 HA 0.08 -0.03 0.26 -0.75 4.56 4.11 1z4hA13 TYR 28 HB2 -0.00 0.08 0.13 -0.04 3.06 3.22 1z4hA13 TYR 28 HB3 0.07 0.03 0.01 -0.04 2.98 3.05 1z4hA13 TYR 28 HD2 0.05 0.11 0.08 -0.04 7.15 7.34 1z4hA13 TYR 28 HE2 0.13 0.03 0.03 -0.04 6.85 7.00 1z4hA13 ASP 29 H -0.03 0.40 -0.26 -0.55 8.40 7.96 1z4hA13 ASP 29 HA -0.02 0.03 0.44 -0.75 4.63 4.32 1z4hA13 ASP 29 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.73 1z4hA13 ASP 29 HB3 -0.14 0.08 0.17 -0.04 2.70 2.77 1z4hA13 ARG 30 H -0.46 0.70 -0.02 -0.55 8.46 8.14 1z4hA13 ARG 30 HA -0.25 0.06 0.31 -0.75 4.34 3.71 1z4hA13 ARG 30 HB2 -1.25 0.08 0.11 -0.04 1.90 0.80 1z4hA13 ARG 30 HB3 -1.09 -0.05 0.07 -0.04 1.80 0.69 1z4hA13 ARG 30 HG2 -0.21 -0.04 -0.11 -0.04 1.67 1.26 1z4hA13 ARG 30 HG3 -0.10 -0.03 -0.06 -0.04 1.67 1.44 1z4hA13 ARG 30 HD2 -0.17 0.07 -0.05 -0.04 3.22 3.03 1z4hA13 ARG 30 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.14 1z4hA13 ILE 31 H -0.38 0.79 -0.03 -0.55 8.25 8.07 1z4hA13 ILE 31 HA -0.01 0.05 0.40 -0.75 4.18 3.86 1z4hA13 ILE 31 HB -0.15 0.11 0.03 -0.04 1.89 1.84 1z4hA13 ILE 31 HG12 -0.68 -0.11 -0.11 -0.04 1.49 0.55 1z4hA13 ILE 31 HG13 -0.22 0.03 -0.07 -0.04 1.21 0.91 1z4hA13 ILE 31 HG23 0.52 -0.01 -0.16 -0.04 0.93 1.24 1z4hA13 ILE 31 HD13 -1.37 -0.04 -0.01 -0.04 0.88 -0.58 1z4hA13 LYS 32 H 0.01 0.48 -0.14 -0.55 8.42 8.21 1z4hA13 LYS 32 HA 0.06 -0.06 0.52 -0.75 4.32 4.09 1z4hA13 LYS 32 HB2 0.02 0.18 0.20 -0.04 1.87 2.22 1z4hA13 LYS 32 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 1z4hA13 LYS 32 HG2 0.06 -0.09 0.10 -0.04 1.46 1.49 1z4hA13 LYS 32 HG3 0.12 0.15 0.18 -0.04 1.46 1.87 1z4hA13 LYS 32 HD2 0.07 0.03 -0.01 -0.04 1.69 1.74 1z4hA13 LYS 32 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1z4hA13 LYS 32 HE2 0.24 -0.05 0.00 -0.04 2.99 3.14 1z4hA13 LYS 32 HE3 0.13 -0.03 -0.02 -0.04 2.99 3.03 1z4hA13 SER 33 H -0.03 0.42 -0.29 -0.55 8.46 8.02 1z4hA13 SER 33 HA 0.00 -0.01 0.36 -0.75 4.49 4.08 1z4hA13 SER 33 HB2 -0.03 0.00 0.12 -0.04 3.95 3.99 1z4hA13 SER 33 HB3 -0.04 0.21 0.14 -0.04 3.93 4.19 1z4hA13 GLY 34 H 0.03 0.15 -0.59 -0.55 8.43 7.47 1z4hA13 GLY 34 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 1z4hA13 GLY 34 HA3 0.09 -0.09 0.24 -0.51 4.01 3.74 1z4hA13 ASP 35 H 0.07 0.23 -0.10 -0.55 8.40 8.04 1z4hA13 ASP 35 HA 0.03 0.12 0.35 -0.75 4.63 4.37 1z4hA13 ASP 35 HB2 0.03 0.24 -0.01 -0.04 2.71 2.93 1z4hA13 ASP 35 HB3 0.04 -0.12 0.01 -0.04 2.70 2.59 1z4hA13 LEU 36 H 0.03 0.38 0.09 -0.55 8.37 8.32 1z4hA13 LEU 36 HA 0.01 0.04 0.42 -0.75 4.35 4.06 1z4hA13 LEU 36 HB2 0.01 0.07 -0.19 -0.04 1.64 1.49 1z4hA13 LEU 36 HB3 -0.01 0.01 0.01 -0.04 1.64 1.62 1z4hA13 LEU 36 HG 0.01 0.00 -0.06 -0.04 1.64 1.55 1z4hA13 LEU 36 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1z4hA13 LEU 36 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1z4hA13 PRO 37 HA 0.08 -0.10 0.34 -0.51 4.44 4.25 1z4hA13 PRO 37 HB2 -0.30 0.08 0.11 -0.04 2.28 2.13 1z4hA13 PRO 37 HB3 -0.27 -0.12 0.07 -0.04 2.02 1.66 1z4hA13 PRO 37 HG2 0.03 0.05 0.02 -0.04 2.03 2.10 1z4hA13 PRO 37 HG3 0.27 0.01 -0.16 -0.04 2.03 2.11 1z4hA13 PRO 37 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 1z4hA13 PRO 37 HD3 0.07 0.20 0.12 -0.04 3.65 4.00 1z4hA13 LYS 38 H -0.00 0.03 0.25 -0.55 8.42 8.15 1z4hA13 LYS 38 HA -0.07 0.25 0.73 -0.75 4.32 4.48 1z4hA13 LYS 38 HB2 0.00 -0.18 0.10 -0.04 1.87 1.76 1z4hA13 LYS 38 HB3 -0.02 -0.00 0.15 -0.04 1.79 1.88 1z4hA13 LYS 38 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1z4hA13 LYS 38 HG3 -0.01 0.11 0.07 -0.04 1.46 1.59 1z4hA13 LYS 38 HD2 0.02 0.10 0.17 -0.04 1.69 1.94 1z4hA13 LYS 38 HD3 0.04 -0.20 0.02 -0.04 1.68 1.50 1z4hA13 LYS 38 HE2 0.04 0.01 0.04 -0.04 2.99 3.03 1z4hA13 LYS 38 HE3 0.02 -0.12 0.02 -0.04 2.99 2.87 1z4hA13 ALA 39 H -0.24 -0.14 -0.13 -0.55 8.40 7.34 1z4hA13 ALA 39 HA -0.19 0.00 0.46 -0.75 4.34 3.86 1z4hA13 ALA 39 HB3 -0.97 0.03 0.13 -0.04 1.41 0.55 1z4hA13 LYS 40 H -0.16 0.33 0.14 -0.55 8.42 8.18 1z4hA13 LYS 40 HA -0.12 0.28 0.82 -0.75 4.32 4.54 1z4hA13 LYS 40 HB2 -0.05 -0.06 0.22 -0.04 1.87 1.94 1z4hA13 LYS 40 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.76 1z4hA13 LYS 40 HG2 -0.04 -0.01 -0.00 -0.04 1.46 1.36 1z4hA13 LYS 40 HG3 -0.06 0.14 -0.08 -0.04 1.46 1.41 1z4hA13 LYS 40 HD2 -0.08 -0.12 -0.05 -0.04 1.69 1.39 1z4hA13 LYS 40 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 1z4hA13 LYS 40 HE2 -0.02 -0.09 -0.04 -0.04 2.99 2.79 1z4hA13 LYS 40 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.87 1z4hA13 VAL 41 H -0.18 0.43 -0.11 -0.55 8.24 7.83 1z4hA13 VAL 41 HA -0.07 -0.05 0.69 -0.75 4.13 3.94 1z4hA13 VAL 41 HB -0.17 0.13 0.07 -0.04 2.12 2.12 1z4hA13 VAL 41 HG13 0.00 -0.03 -0.39 -0.04 0.97 0.51 1z4hA13 VAL 41 HG23 -0.49 -0.01 -0.23 -0.04 0.95 0.17 1z4hA13 ILE 42 H 0.01 0.18 0.06 -0.55 8.25 7.95 1z4hA13 ILE 42 HA 0.00 0.27 0.80 -0.75 4.18 4.50 1z4hA13 ILE 42 HB -0.00 0.02 -0.08 -0.04 1.89 1.79 1z4hA13 ILE 42 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 1z4hA13 ILE 42 HG13 0.04 0.00 -0.03 -0.04 1.21 1.18 1z4hA13 ILE 42 HG23 0.03 0.02 -0.04 -0.04 0.93 0.90 1z4hA13 ILE 42 HD13 0.00 0.01 0.06 -0.04 0.88 0.92 1z4hA13 HIS 43 H 0.11 -0.03 -0.10 -0.55 8.41 7.85 1z4hA13 HIS 43 HA 0.01 0.29 0.78 -0.75 4.63 4.96 1z4hA13 HIS 43 HB2 0.01 -0.01 0.00 -0.04 3.26 3.23 1z4hA13 HIS 43 HB3 0.03 0.17 0.14 -0.04 3.20 3.49 1z4hA13 HIS 43 HD2 0.01 0.04 0.05 -0.04 6.97 7.03 1z4hA13 HIS 43 HE1 0.02 -0.01 0.06 -0.04 7.75 7.78 1z4hA13 GLY 44 H 0.02 0.21 -0.60 -0.55 8.43 7.52 1z4hA13 GLY 44 HA2 0.02 0.06 0.24 -0.51 4.01 3.83 1z4hA13 GLY 44 HA3 -0.05 0.14 0.43 -0.51 4.01 4.02 1z4hA13 ARG 45 H 0.03 0.55 -1.20 -0.55 8.46 7.29 1z4hA13 ARG 45 HA 0.23 0.03 0.42 -0.75 4.34 4.27 1z4hA13 ARG 45 HB2 0.12 0.06 0.07 -0.04 1.90 2.10 1z4hA13 ARG 45 HB3 0.22 -0.07 0.02 -0.04 1.80 1.94 1z4hA13 ARG 45 HG2 0.24 0.08 -0.02 -0.04 1.67 1.93 1z4hA13 ARG 45 HG3 0.05 -0.01 -0.47 -0.04 1.67 1.20 1z4hA13 ARG 45 HD2 0.12 -0.08 -0.01 -0.04 3.22 3.21 1z4hA13 ARG 45 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1z4hA13 ALA 46 H 0.14 0.11 -0.13 -0.55 8.40 7.97 1z4hA13 ALA 46 HA 0.12 0.24 0.84 -0.75 4.34 4.78 1z4hA13 ALA 46 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 1z4hA13 ARG 47 H 0.01 0.35 0.13 -0.55 8.46 8.40 1z4hA13 ARG 47 HA 0.15 0.17 0.98 -0.75 4.34 4.88 1z4hA13 ARG 47 HB2 0.02 0.00 0.09 -0.04 1.90 1.97 1z4hA13 ARG 47 HB3 0.05 0.06 0.03 -0.04 1.80 1.90 1z4hA13 ARG 47 HG2 0.06 0.05 -0.04 -0.04 1.67 1.70 1z4hA13 ARG 47 HG3 0.05 -0.08 -0.44 -0.04 1.67 1.17 1z4hA13 ARG 47 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 1z4hA13 ARG 47 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1z4hA13 TRP 48 H 0.28 0.70 0.29 -0.55 7.97 8.70 1z4hA13 TRP 48 HA 0.01 0.07 0.82 -0.75 4.62 4.76 1z4hA13 TRP 48 HB2 0.08 -0.05 -0.13 -0.04 3.23 3.09 1z4hA13 TRP 48 HB3 0.11 0.03 -0.18 -0.04 3.23 3.15 1z4hA13 TRP 48 HD1 0.10 0.21 0.10 -0.04 7.22 7.59 1z4hA13 TRP 48 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 1z4hA13 TRP 48 HE3 -0.08 -0.08 -0.19 -0.04 7.59 7.20 1z4hA13 TRP 48 HZ2 -0.25 0.06 -0.08 -0.04 7.44 7.13 1z4hA13 TRP 48 HZ3 -0.98 0.01 -0.07 -0.04 7.13 6.05 1z4hA13 TRP 48 HH2 -1.17 0.05 -0.05 -0.04 7.19 5.98 1z4hA13 LEU 49 H 0.11 0.05 0.23 -0.55 8.37 8.21 1z4hA13 LEU 49 HA 0.09 0.50 1.13 -0.75 4.35 5.32 1z4hA13 LEU 49 HB2 0.04 -0.13 0.09 -0.04 1.64 1.59 1z4hA13 LEU 49 HB3 0.09 -0.06 0.11 -0.04 1.64 1.74 1z4hA13 LEU 49 HG 0.04 0.07 0.14 -0.04 1.64 1.85 1z4hA13 LEU 49 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.65 1z4hA13 LEU 49 HD23 0.01 0.03 -0.07 -0.04 0.89 0.81 1z4hA13 TYR 50 H 0.14 0.43 0.26 -0.55 8.29 8.57 1z4hA13 TYR 50 HA -0.27 0.05 0.37 -0.75 4.56 3.96 1z4hA13 TYR 50 HB2 -0.07 0.02 -0.13 -0.04 3.06 2.84 1z4hA13 TYR 50 HB3 -0.02 0.09 -0.11 -0.04 2.98 2.90 1z4hA13 TYR 50 HD2 0.01 -0.08 -0.27 -0.04 7.15 6.77 1z4hA13 TYR 50 HE2 0.11 0.02 -0.08 -0.04 6.85 6.86 1z4hA13 ARG 51 H 0.15 0.57 0.17 -0.55 8.46 8.80 1z4hA13 ARG 51 HA 0.09 0.06 0.49 -0.75 4.34 4.23 1z4hA13 ARG 51 HB2 0.07 0.06 0.05 -0.04 1.90 2.04 1z4hA13 ARG 51 HB3 0.09 0.09 0.07 -0.04 1.80 2.00 1z4hA13 ARG 51 HG2 0.08 -0.08 0.07 -0.04 1.67 1.70 1z4hA13 ARG 51 HG3 0.09 0.01 -0.15 -0.04 1.67 1.58 1z4hA13 ARG 51 HD2 0.03 0.01 0.01 -0.04 3.22 3.24 1z4hA13 ARG 51 HD3 0.04 0.06 -0.03 -0.04 3.22 3.26 1z4hA13 ASP 52 H 0.18 0.09 -0.38 -0.55 8.40 7.75 1z4hA13 ASP 52 HA 0.19 0.17 0.41 -0.75 4.63 4.64 1z4hA13 ASP 52 HB2 0.70 0.14 0.08 -0.04 2.71 3.59 1z4hA13 ASP 52 HB3 0.48 0.07 0.05 -0.04 2.70 3.26 1z4hA13 HIS 53 H 0.27 0.26 -0.29 -0.55 8.41 8.11 1z4hA13 HIS 53 HA 0.64 0.02 0.50 -0.75 4.63 5.04 1z4hA13 HIS 53 HB2 -0.31 0.25 0.17 -0.04 3.26 3.32 1z4hA13 HIS 53 HB3 -0.08 0.02 -0.00 -0.04 3.20 3.09 1z4hA13 HIS 53 HD2 0.03 -0.10 -0.10 -0.04 6.97 6.75 1z4hA13 HIS 53 HE1 0.18 -0.05 -0.13 -0.04 7.75 7.70 1z4hA13 CYS 54 H -0.02 0.40 -0.19 -0.55 8.50 8.14 1z4hA13 CYS 54 HA -0.14 0.03 0.33 -0.75 4.58 4.04 1z4hA13 CYS 54 HB2 -0.03 -0.05 0.12 -0.04 2.97 2.97 1z4hA13 CYS 54 HB3 0.02 0.22 0.22 -0.04 2.97 3.38 1z4hA13 GLU 55 H 0.06 0.40 -0.28 -0.55 8.60 8.22 1z4hA13 GLU 55 HA 0.01 0.06 0.39 -0.75 4.29 3.99 1z4hA13 GLU 55 HB2 0.11 0.06 0.09 -0.04 2.09 2.31 1z4hA13 GLU 55 HB3 0.05 0.06 -0.13 -0.04 1.99 1.93 1z4hA13 GLU 55 HG2 0.07 0.18 0.07 -0.04 2.34 2.62 1z4hA13 GLU 55 HG3 0.06 0.06 -0.05 -0.04 2.34 2.37 1z4hA13 PHE 56 H 0.17 0.42 -0.10 -0.55 8.34 8.27 1z4hA13 PHE 56 HA -0.04 0.11 0.41 -0.75 4.62 4.34 1z4hA13 PHE 56 HB2 -0.14 0.05 -0.18 -0.04 3.15 2.84 1z4hA13 PHE 56 HB3 -0.07 0.09 0.14 -0.04 3.06 3.18 1z4hA13 PHE 56 HD2 -0.12 -0.03 -0.07 -0.04 7.28 7.03 1z4hA13 PHE 56 HE2 -0.14 -0.03 -0.08 -0.04 7.38 7.09 1z4hA13 PHE 56 HZ -0.03 0.00 -0.10 -0.04 7.32 7.15 1z4hA13 LYS 57 H -0.89 0.76 -0.02 -0.55 8.42 7.72 1z4hA13 LYS 57 HA -0.55 0.01 0.42 -0.75 4.32 3.45 1z4hA13 LYS 57 HB2 -0.37 0.08 0.06 -0.04 1.87 1.60 1z4hA13 LYS 57 HB3 -0.29 -0.02 -0.02 -0.04 1.79 1.42 1z4hA13 LYS 57 HG2 -1.60 0.02 0.05 -0.04 1.46 -0.11 1z4hA13 LYS 57 HG3 -0.42 -0.04 -0.07 -0.04 1.46 0.89 1z4hA13 LYS 57 HD2 -0.52 -0.02 -0.02 -0.04 1.69 1.09 1z4hA13 LYS 57 HD3 -0.47 -0.06 -0.09 -0.04 1.68 1.02 1z4hA13 LYS 57 HE2 -0.16 -0.02 -0.02 -0.04 2.99 2.75 1z4hA13 LYS 57 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 1z4hA13 ASN 58 H -0.17 0.35 -0.49 -0.55 8.53 7.67 1z4hA13 ASN 58 HA -0.06 -0.02 0.37 -0.75 4.76 4.29 1z4hA13 ASN 58 HB2 -0.05 0.14 0.20 -0.04 2.88 3.13 1z4hA13 ASN 58 HB3 -0.03 0.30 0.31 -0.04 2.79 3.33 1z4hA13 ASN 58 HD21 -0.00 0.03 0.04 -0.04 7.03 7.07 1z4hA13 ASN 58 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.62 1z4hA13 LYS 59 H -0.03 0.56 -0.04 -0.55 8.42 8.37 1z4hA13 LYS 59 HA -0.00 0.01 0.40 -0.75 4.32 3.98 1z4hA13 LYS 59 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1z4hA13 LYS 59 HB3 0.01 0.09 0.16 -0.04 1.79 2.01 1z4hA13 LYS 59 HG2 0.04 0.18 0.13 -0.04 1.46 1.76 1z4hA13 LYS 59 HG3 0.03 -0.07 -0.14 -0.04 1.46 1.23 1z4hA13 LYS 59 HD2 0.03 0.08 -0.08 -0.04 1.69 1.67 1z4hA13 LYS 59 HD3 0.07 -0.07 -0.00 -0.04 1.68 1.64 1z4hA13 LYS 59 HE2 0.01 0.14 -0.11 -0.04 2.99 2.99 1z4hA13 LYS 59 HE3 0.03 -0.07 -0.03 -0.04 2.99 2.88 1z4hA13 LEU 60 H -0.02 0.42 -0.28 -0.55 8.37 7.95 1z4hA13 LEU 60 HA 0.03 0.25 0.54 -0.75 4.35 4.43 1z4hA13 LEU 60 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 1z4hA13 LEU 60 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.58 1z4hA13 LEU 60 HG 0.14 0.08 0.00 -0.04 1.64 1.82 1z4hA13 LEU 60 HD13 0.43 -0.02 -0.11 -0.04 0.93 1.19 1z4hA13 LEU 60 HD23 0.10 -0.00 0.03 -0.04 0.89 0.98 1z4hA13 LEU 61 H -0.03 0.40 -0.36 -0.55 8.37 7.83 1z4hA13 LEU 61 HA -0.01 -0.01 0.39 -0.75 4.35 3.96 1z4hA13 LEU 61 HB2 -0.05 0.18 0.17 -0.04 1.64 1.90 1z4hA13 LEU 61 HB3 -0.02 0.07 0.22 -0.04 1.64 1.87 1z4hA13 LEU 61 HG -0.02 -0.05 0.00 -0.04 1.64 1.53 1z4hA13 LEU 61 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1z4hA13 LEU 61 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1z4hA13 SER 62 H -0.01 0.36 -0.07 -0.55 8.46 8.19 1z4hA13 SER 62 HA -0.00 0.04 0.44 -0.75 4.49 4.22 1z4hA13 SER 62 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 1z4hA13 SER 62 HB3 -0.00 0.08 0.11 -0.04 3.93 4.07 1z4hA13 ARG 63 H 0.01 0.40 -0.32 -0.55 8.46 8.00 1z4hA13 ARG 63 HA 0.01 0.10 0.88 -0.75 4.34 4.58 1z4hA13 ARG 63 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 1z4hA13 ARG 63 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 1z4hA13 ARG 63 HG2 0.00 0.05 -0.26 -0.04 1.67 1.43 1z4hA13 ARG 63 HG3 0.00 -0.05 -0.12 -0.04 1.67 1.46 1z4hA13 ARG 63 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1z4hA13 ARG 63 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1z4hA13 ALA 64 H 0.01 0.20 0.05 -0.55 8.40 8.12 1z4hA13 ALA 64 HA 0.03 0.12 0.64 -0.75 4.34 4.38 1z4hA13 ALA 64 HB3 0.02 0.01 0.16 -0.04 1.41 1.56 1z4hA13 ASN 65 H 0.02 0.71 0.04 -0.55 8.53 8.76 1z4hA13 ASN 65 HA 0.01 0.11 0.38 -0.75 4.76 4.50 1z4hA13 ASN 65 HB2 0.00 -0.03 0.09 -0.04 2.88 2.91 1z4hA13 ASN 65 HB3 0.01 0.00 -0.05 -0.04 2.79 2.71 1z4hA13 ASN 65 HD21 0.02 0.19 0.01 -0.04 7.03 7.21 1z4hA13 ASN 65 HD22 0.03 -0.11 -0.26 -0.04 7.74 7.35 1z4hA13 GLY 66 H 0.03 0.04 -0.53 -0.55 8.43 7.42 1z4hA13 GLY 66 HA2 0.01 0.10 0.17 -0.51 4.01 3.78 1z4hA13 GLY 66 HA3 0.03 0.09 0.15 -0.51 4.01 3.78