============================================================================= 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 -10.642 7.004 -0.005 -99.200 -91.000 PHE 15 1.000 -5.751 6.550 -2.081 -99.200 -91.000 PHE 22 1.000 7.690 3.646 -8.685 -99.200 -91.000 PHE 26 1.000 7.068 0.561 -5.733 -99.200 -91.000 TYR 28 0.840 -0.443 -7.039 -5.492 -99.200 -91.000 HIS 43 0.900 -13.569 -12.929 -2.255 -99.200 -91.000 TRP 48 1.040 -2.447 -3.495 0.316 -99.200 -91.000 TRP6 48 1.020 -2.168 -5.138 -1.350 -99.200 -91.000 TYR 50 0.840 -2.284 6.308 3.496 -99.200 -91.000 HIS 53 0.900 -1.047 2.019 -0.005 -99.200 -91.000 PHE 56 1.000 4.856 2.029 -0.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z4hA12 MET 1 HA 0.04 -0.04 0.17 -0.75 4.52 3.94 1z4hA12 MET 1 HB2 0.03 0.00 0.04 -0.04 2.15 2.18 1z4hA12 MET 1 HB3 0.03 -0.05 0.03 -0.04 2.03 2.00 1z4hA12 MET 1 HG2 0.04 -0.01 -0.01 -0.04 2.63 2.61 1z4hA12 MET 1 HG3 0.03 0.00 -0.03 -0.04 2.56 2.52 1z4hA12 MET 1 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 1z4hA12 GLN 2 H 0.03 0.15 0.07 -0.55 8.47 8.17 1z4hA12 GLN 2 HA 0.10 -0.01 0.40 -0.75 4.36 4.09 1z4hA12 GLN 2 HB2 0.02 0.01 0.07 -0.04 2.15 2.22 1z4hA12 GLN 2 HB3 0.05 -0.00 -0.08 -0.04 2.02 1.95 1z4hA12 GLN 2 HG2 0.05 0.01 0.01 -0.04 2.40 2.43 1z4hA12 GLN 2 HG3 0.03 0.00 0.06 -0.04 2.39 2.44 1z4hA12 GLN 2 HE21 0.03 -0.00 -0.07 -0.04 6.97 6.88 1z4hA12 GLN 2 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1z4hA12 HIS 3 H 0.20 0.13 0.14 -0.55 8.41 8.35 1z4hA12 HIS 3 HA -0.04 0.19 0.91 -0.75 4.63 4.94 1z4hA12 HIS 3 HB2 -0.04 0.08 0.06 -0.04 3.26 3.32 1z4hA12 HIS 3 HB3 -0.07 -0.05 0.19 -0.04 3.20 3.22 1z4hA12 HIS 3 HD2 -0.09 0.04 -0.01 -0.04 6.97 6.86 1z4hA12 HIS 3 HE1 -0.20 0.12 0.00 -0.04 7.75 7.62 1z4hA12 GLU 4 H -0.20 0.25 0.00 -0.55 8.60 8.11 1z4hA12 GLU 4 HA -0.02 0.13 0.60 -0.75 4.29 4.24 1z4hA12 GLU 4 HB2 -0.09 0.00 0.15 -0.04 2.09 2.11 1z4hA12 GLU 4 HB3 -0.05 0.03 -0.02 -0.04 1.99 1.91 1z4hA12 GLU 4 HG2 -0.02 -0.00 -0.26 -0.04 2.34 2.01 1z4hA12 GLU 4 HG3 -0.03 0.02 -0.05 -0.04 2.34 2.24 1z4hA12 LEU 5 H -0.08 0.26 0.19 -0.55 8.37 8.20 1z4hA12 LEU 5 HA -0.11 0.20 0.87 -0.75 4.35 4.55 1z4hA12 LEU 5 HB2 -0.12 0.01 -0.06 -0.04 1.64 1.43 1z4hA12 LEU 5 HB3 -0.07 0.03 -0.13 -0.04 1.64 1.43 1z4hA12 LEU 5 HG 0.05 0.08 -0.18 -0.04 1.64 1.54 1z4hA12 LEU 5 HD13 -0.55 -0.01 -0.17 -0.04 0.93 0.16 1z4hA12 LEU 5 HD23 -0.04 -0.00 -0.25 -0.04 0.89 0.56 1z4hA12 GLN 6 H -0.08 0.19 0.06 -0.55 8.47 8.08 1z4hA12 GLN 6 HA -0.11 0.25 0.78 -0.75 4.36 4.53 1z4hA12 GLN 6 HB2 -0.00 0.03 0.10 -0.04 2.15 2.23 1z4hA12 GLN 6 HB3 -0.04 0.06 -0.10 -0.04 2.02 1.90 1z4hA12 GLN 6 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.33 1z4hA12 GLN 6 HG3 -0.00 -0.09 -0.12 -0.04 2.39 2.14 1z4hA12 GLN 6 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1z4hA12 GLN 6 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1z4hA12 PRO 7 HA 0.32 0.01 0.25 -0.51 4.44 4.50 1z4hA12 PRO 7 HB2 0.07 -0.00 0.07 -0.04 2.28 2.37 1z4hA12 PRO 7 HB3 0.10 0.04 0.07 -0.04 2.02 2.18 1z4hA12 PRO 7 HG2 0.06 0.08 0.07 -0.04 2.03 2.20 1z4hA12 PRO 7 HG3 0.11 0.08 0.07 -0.04 2.03 2.25 1z4hA12 PRO 7 HD2 0.04 0.13 0.19 -0.04 3.68 3.99 1z4hA12 PRO 7 HD3 0.11 0.17 0.12 -0.04 3.65 4.01 1z4hA12 ASP 8 H 0.05 0.14 -0.31 -0.55 8.40 7.73 1z4hA12 ASP 8 HA 0.06 0.03 1.04 -0.75 4.63 5.01 1z4hA12 ASP 8 HB2 0.03 0.00 0.04 -0.04 2.71 2.75 1z4hA12 ASP 8 HB3 0.02 0.02 0.17 -0.04 2.70 2.87 1z4hA12 SER 9 H 0.07 0.16 0.31 -0.55 8.46 8.45 1z4hA12 SER 9 HA 0.02 0.11 0.47 -0.75 4.49 4.33 1z4hA12 SER 9 HB2 -0.01 0.18 -0.11 -0.04 3.95 3.97 1z4hA12 SER 9 HB3 0.01 -0.01 -0.16 -0.04 3.93 3.72 1z4hA12 LEU 10 H 0.04 0.21 0.16 -0.55 8.37 8.23 1z4hA12 LEU 10 HA 0.06 0.26 0.93 -0.75 4.35 4.85 1z4hA12 LEU 10 HB2 0.04 0.05 0.02 -0.04 1.64 1.71 1z4hA12 LEU 10 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.61 1z4hA12 LEU 10 HG 0.05 -0.00 0.16 -0.04 1.64 1.81 1z4hA12 LEU 10 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1z4hA12 LEU 10 HD23 0.02 -0.02 0.08 -0.04 0.89 0.93 1z4hA12 VAL 11 H 0.10 0.75 0.33 -0.55 8.24 8.87 1z4hA12 VAL 11 HA -0.25 0.19 0.80 -0.75 4.13 4.12 1z4hA12 VAL 11 HB 0.49 -0.04 0.00 -0.04 2.12 2.53 1z4hA12 VAL 11 HG13 0.22 0.02 -0.22 -0.04 0.97 0.94 1z4hA12 VAL 11 HG23 0.08 0.01 -0.42 -0.04 0.95 0.58 1z4hA12 ASP 12 H 0.04 0.14 0.16 -0.55 8.40 8.19 1z4hA12 ASP 12 HA 0.12 0.29 0.97 -0.75 4.63 5.26 1z4hA12 ASP 12 HB2 -0.02 0.17 0.01 -0.04 2.71 2.83 1z4hA12 ASP 12 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 1z4hA12 LEU 13 H 0.14 0.28 0.17 -0.55 8.37 8.40 1z4hA12 LEU 13 HA 0.07 0.11 0.37 -0.75 4.35 4.15 1z4hA12 LEU 13 HB2 0.16 0.09 0.13 -0.04 1.64 1.97 1z4hA12 LEU 13 HB3 0.10 -0.02 0.16 -0.04 1.64 1.84 1z4hA12 LEU 13 HG 0.07 0.00 -0.19 -0.04 1.64 1.48 1z4hA12 LEU 13 HD13 0.14 -0.00 0.02 -0.04 0.93 1.05 1z4hA12 LEU 13 HD23 0.11 0.02 0.00 -0.04 0.89 0.98 1z4hA12 LYS 14 H 0.09 0.13 -0.05 -0.55 8.42 8.04 1z4hA12 LYS 14 HA 0.04 0.12 0.38 -0.75 4.32 4.10 1z4hA12 LYS 14 HB2 0.06 0.03 0.09 -0.04 1.87 2.01 1z4hA12 LYS 14 HB3 0.09 -0.01 0.03 -0.04 1.79 1.85 1z4hA12 LYS 14 HG2 0.05 0.03 -0.14 -0.04 1.46 1.35 1z4hA12 LYS 14 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 1z4hA12 LYS 14 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 1z4hA12 LYS 14 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 1z4hA12 LYS 14 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1z4hA12 LYS 14 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1z4hA12 PHE 15 H 0.21 -0.05 -0.51 -0.55 8.34 7.45 1z4hA12 PHE 15 HA 0.03 0.14 0.47 -0.75 4.62 4.50 1z4hA12 PHE 15 HB2 -0.03 -0.04 0.13 -0.04 3.15 3.17 1z4hA12 PHE 15 HB3 0.07 0.09 0.16 -0.04 3.06 3.35 1z4hA12 PHE 15 HD2 0.10 -0.02 -0.04 -0.04 7.28 7.28 1z4hA12 PHE 15 HE2 0.19 0.02 -0.01 -0.04 7.38 7.54 1z4hA12 PHE 15 HZ 0.10 0.11 0.02 -0.04 7.32 7.51 1z4hA12 ILE 16 H 0.19 0.62 -0.03 -0.55 8.25 8.48 1z4hA12 ILE 16 HA -0.12 0.03 0.44 -0.75 4.18 3.78 1z4hA12 ILE 16 HB -0.17 0.10 0.04 -0.04 1.89 1.82 1z4hA12 ILE 16 HG12 0.22 -0.05 -0.08 -0.04 1.49 1.54 1z4hA12 ILE 16 HG13 0.08 0.28 0.05 -0.04 1.21 1.58 1z4hA12 ILE 16 HG23 -0.74 -0.01 -0.08 -0.04 0.93 0.06 1z4hA12 ILE 16 HD13 -0.57 -0.02 -0.11 -0.04 0.88 0.14 1z4hA12 MET 17 H -0.03 0.42 -0.30 -0.55 8.47 8.01 1z4hA12 MET 17 HA -0.06 0.03 0.42 -0.75 4.52 4.16 1z4hA12 MET 17 HB2 -0.02 0.19 0.14 -0.04 2.15 2.42 1z4hA12 MET 17 HB3 -0.04 0.03 0.06 -0.04 2.03 2.05 1z4hA12 MET 17 HG2 -0.00 0.01 0.03 -0.04 2.63 2.62 1z4hA12 MET 17 HG3 -0.01 0.19 0.05 -0.04 2.56 2.75 1z4hA12 MET 17 HE3 0.04 -0.05 -0.04 -0.04 2.10 2.01 1z4hA12 ALA 18 H -0.10 0.28 -0.38 -0.55 8.40 7.65 1z4hA12 ALA 18 HA -0.11 0.07 0.59 -0.75 4.34 4.13 1z4hA12 ALA 18 HB3 -0.22 0.03 0.12 -0.04 1.41 1.30 1z4hA12 ASP 19 H -0.21 0.51 -0.01 -0.55 8.40 8.14 1z4hA12 ASP 19 HA -0.07 0.05 0.41 -0.75 4.63 4.26 1z4hA12 ASP 19 HB2 -0.10 0.03 0.16 -0.04 2.71 2.76 1z4hA12 ASP 19 HB3 0.07 -0.02 0.00 -0.04 2.70 2.71 1z4hA12 THR 20 H -0.07 0.26 -0.39 -0.55 8.28 7.54 1z4hA12 THR 20 HA 0.24 0.16 0.58 -0.75 4.39 4.61 1z4hA12 THR 20 HB 0.28 -0.06 -0.08 -0.04 4.32 4.42 1z4hA12 THR 20 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 1z4hA12 GLY 21 H -0.16 0.48 0.06 -0.55 8.43 8.27 1z4hA12 GLY 21 HA2 -0.27 0.06 0.39 -0.51 4.01 3.67 1z4hA12 GLY 21 HA3 -0.53 0.14 0.77 -0.51 4.01 3.88 1z4hA12 PHE 22 H -0.16 0.02 -0.05 -0.55 8.34 7.60 1z4hA12 PHE 22 HA -0.17 0.24 0.85 -0.75 4.62 4.78 1z4hA12 PHE 22 HB2 -0.50 -0.02 -0.08 -0.04 3.15 2.51 1z4hA12 PHE 22 HB3 -0.30 -0.20 0.14 -0.04 3.06 2.65 1z4hA12 PHE 22 HD2 -0.75 -0.08 -0.09 -0.04 7.28 6.32 1z4hA12 PHE 22 HE2 -0.28 0.02 -0.02 -0.04 7.38 7.05 1z4hA12 PHE 22 HZ -0.20 0.02 -0.02 -0.04 7.32 7.09 1z4hA12 GLY 23 H 0.15 0.12 0.14 -0.55 8.43 8.30 1z4hA12 GLY 23 HA2 0.04 0.25 0.72 -0.51 4.01 4.51 1z4hA12 GLY 23 HA3 0.05 0.04 0.36 -0.51 4.01 3.95 1z4hA12 LYS 24 H 0.03 0.22 0.15 -0.55 8.42 8.27 1z4hA12 LYS 24 HA 0.10 0.08 0.33 -0.75 4.32 4.08 1z4hA12 LYS 24 HB2 -0.10 0.05 0.03 -0.04 1.87 1.81 1z4hA12 LYS 24 HB3 0.04 0.05 0.13 -0.04 1.79 1.96 1z4hA12 LYS 24 HG2 -0.01 -0.02 0.13 -0.04 1.46 1.52 1z4hA12 LYS 24 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.35 1z4hA12 LYS 24 HD2 -0.16 0.03 -0.02 -0.04 1.69 1.50 1z4hA12 LYS 24 HD3 -0.04 0.02 0.03 -0.04 1.68 1.64 1z4hA12 LYS 24 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1z4hA12 LYS 24 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.88 1z4hA12 THR 25 H 0.02 0.08 -0.26 -0.55 8.28 7.57 1z4hA12 THR 25 HA -0.03 0.09 0.31 -0.75 4.39 4.00 1z4hA12 THR 25 HB -0.02 0.03 0.07 -0.04 4.32 4.36 1z4hA12 THR 25 HG23 0.03 -0.00 -0.00 -0.04 1.22 1.20 1z4hA12 PHE 26 H 0.14 0.13 -0.21 -0.55 8.34 7.85 1z4hA12 PHE 26 HA -0.14 0.09 0.38 -0.75 4.62 4.20 1z4hA12 PHE 26 HB2 -0.24 0.01 0.08 -0.04 3.15 2.96 1z4hA12 PHE 26 HB3 -0.08 0.08 0.08 -0.04 3.06 3.10 1z4hA12 PHE 26 HD2 -0.29 -0.01 -0.13 -0.04 7.28 6.81 1z4hA12 PHE 26 HE2 -0.28 0.04 -0.08 -0.04 7.38 7.03 1z4hA12 PHE 26 HZ 0.11 0.07 -0.07 -0.04 7.32 7.38 1z4hA12 ILE 27 H 0.07 0.30 -0.34 -0.55 8.25 7.73 1z4hA12 ILE 27 HA -0.60 0.05 0.27 -0.75 4.18 3.15 1z4hA12 ILE 27 HB -0.00 0.11 0.18 -0.04 1.89 2.14 1z4hA12 ILE 27 HG12 -0.19 0.02 -0.16 -0.04 1.49 1.12 1z4hA12 ILE 27 HG13 0.08 0.16 -0.18 -0.04 1.21 1.23 1z4hA12 ILE 27 HG23 -0.79 -0.01 -0.15 -0.04 0.93 -0.06 1z4hA12 ILE 27 HD13 -0.08 -0.03 -0.19 -0.04 0.88 0.54 1z4hA12 TYR 28 H 0.27 0.59 0.03 -0.55 8.29 8.63 1z4hA12 TYR 28 HA 0.01 -0.01 0.23 -0.75 4.56 4.04 1z4hA12 TYR 28 HB2 -0.01 0.05 0.11 -0.04 3.06 3.17 1z4hA12 TYR 28 HB3 0.08 0.02 0.03 -0.04 2.98 3.07 1z4hA12 TYR 28 HD2 0.05 0.14 0.10 -0.04 7.15 7.40 1z4hA12 TYR 28 HE2 0.11 0.02 0.03 -0.04 6.85 6.97 1z4hA12 ASP 29 H -0.02 0.40 -0.29 -0.55 8.40 7.94 1z4hA12 ASP 29 HA -0.01 0.05 0.48 -0.75 4.63 4.41 1z4hA12 ASP 29 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 1z4hA12 ASP 29 HB3 -0.12 0.08 0.16 -0.04 2.70 2.78 1z4hA12 ARG 30 H -0.40 0.64 0.03 -0.55 8.46 8.18 1z4hA12 ARG 30 HA -0.22 0.04 0.35 -0.75 4.34 3.76 1z4hA12 ARG 30 HB2 -0.98 0.00 0.15 -0.04 1.90 1.04 1z4hA12 ARG 30 HB3 -1.12 0.01 0.11 -0.04 1.80 0.76 1z4hA12 ARG 30 HG2 -0.22 -0.05 -0.13 -0.04 1.67 1.23 1z4hA12 ARG 30 HG3 -0.11 -0.03 0.05 -0.04 1.67 1.54 1z4hA12 ARG 30 HD2 -0.32 -0.01 -0.03 -0.04 3.22 2.82 1z4hA12 ARG 30 HD3 0.09 0.02 -0.04 -0.04 3.22 3.26 1z4hA12 ILE 31 H -0.33 0.78 -0.03 -0.55 8.25 8.12 1z4hA12 ILE 31 HA 0.06 0.04 0.51 -0.75 4.18 4.03 1z4hA12 ILE 31 HB -0.13 0.13 0.03 -0.04 1.89 1.89 1z4hA12 ILE 31 HG12 -0.33 -0.12 -0.11 -0.04 1.49 0.89 1z4hA12 ILE 31 HG13 0.09 0.10 -0.03 -0.04 1.21 1.32 1z4hA12 ILE 31 HG23 0.41 -0.01 -0.14 -0.04 0.93 1.14 1z4hA12 ILE 31 HD13 -0.98 -0.03 0.01 -0.04 0.88 -0.16 1z4hA12 LYS 32 H 0.01 0.43 -0.20 -0.55 8.42 8.11 1z4hA12 LYS 32 HA 0.07 -0.07 0.60 -0.75 4.32 4.17 1z4hA12 LYS 32 HB2 0.02 0.20 0.26 -0.04 1.87 2.32 1z4hA12 LYS 32 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1z4hA12 LYS 32 HG2 0.08 -0.09 0.12 -0.04 1.46 1.53 1z4hA12 LYS 32 HG3 0.12 0.25 0.22 -0.04 1.46 2.01 1z4hA12 LYS 32 HD2 0.07 0.00 0.02 -0.04 1.69 1.74 1z4hA12 LYS 32 HD3 0.05 -0.03 0.03 -0.04 1.68 1.70 1z4hA12 LYS 32 HE2 0.09 -0.03 -0.00 -0.04 2.99 3.01 1z4hA12 LYS 32 HE3 0.09 -0.02 0.03 -0.04 2.99 3.05 1z4hA12 SER 33 H -0.02 0.50 -0.19 -0.55 8.46 8.20 1z4hA12 SER 33 HA 0.00 0.01 0.34 -0.75 4.49 4.09 1z4hA12 SER 33 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.96 1z4hA12 SER 33 HB3 -0.04 0.11 0.16 -0.04 3.93 4.11 1z4hA12 GLY 34 H 0.03 0.25 -0.42 -0.55 8.43 7.74 1z4hA12 GLY 34 HA2 0.05 0.04 0.38 -0.51 4.01 3.97 1z4hA12 GLY 34 HA3 0.09 -0.11 0.12 -0.51 4.01 3.60 1z4hA12 ASP 35 H 0.07 0.20 0.01 -0.55 8.40 8.12 1z4hA12 ASP 35 HA 0.03 0.15 0.43 -0.75 4.63 4.49 1z4hA12 ASP 35 HB2 0.03 0.08 -0.25 -0.04 2.71 2.54 1z4hA12 ASP 35 HB3 0.04 -0.08 -0.03 -0.04 2.70 2.59 1z4hA12 LEU 36 H 0.05 0.28 0.10 -0.55 8.37 8.25 1z4hA12 LEU 36 HA 0.05 0.01 0.48 -0.75 4.35 4.14 1z4hA12 LEU 36 HB2 0.01 0.19 0.28 -0.04 1.64 2.09 1z4hA12 LEU 36 HB3 0.01 -0.02 0.06 -0.04 1.64 1.66 1z4hA12 LEU 36 HG 0.02 -0.01 -0.34 -0.04 1.64 1.27 1z4hA12 LEU 36 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1z4hA12 LEU 36 HD23 0.02 0.04 0.07 -0.04 0.89 0.98 1z4hA12 PRO 37 HA 0.14 -0.10 0.37 -0.51 4.44 4.34 1z4hA12 PRO 37 HB2 -0.31 0.09 0.06 -0.04 2.28 2.08 1z4hA12 PRO 37 HB3 -0.08 -0.11 0.09 -0.04 2.02 1.89 1z4hA12 PRO 37 HG2 0.08 0.06 0.05 -0.04 2.03 2.18 1z4hA12 PRO 37 HG3 0.42 -0.00 -0.05 -0.04 2.03 2.36 1z4hA12 PRO 37 HD2 0.02 0.15 0.17 -0.04 3.68 3.98 1z4hA12 PRO 37 HD3 0.11 0.13 0.10 -0.04 3.65 3.95 1z4hA12 LYS 38 H 0.02 0.02 0.24 -0.55 8.42 8.14 1z4hA12 LYS 38 HA -0.06 0.28 0.83 -0.75 4.32 4.62 1z4hA12 LYS 38 HB2 0.00 -0.17 0.07 -0.04 1.87 1.74 1z4hA12 LYS 38 HB3 -0.02 0.02 0.14 -0.04 1.79 1.89 1z4hA12 LYS 38 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1z4hA12 LYS 38 HG3 -0.01 0.13 0.01 -0.04 1.46 1.55 1z4hA12 LYS 38 HD2 0.03 0.08 0.07 -0.04 1.69 1.83 1z4hA12 LYS 38 HD3 0.04 -0.21 -0.02 -0.04 1.68 1.46 1z4hA12 LYS 38 HE2 0.04 -0.08 -0.07 -0.04 2.99 2.84 1z4hA12 LYS 38 HE3 0.02 -0.10 -0.01 -0.04 2.99 2.86 1z4hA12 ALA 39 H -0.19 -0.15 -0.05 -0.55 8.40 7.47 1z4hA12 ALA 39 HA -0.16 -0.04 0.39 -0.75 4.34 3.77 1z4hA12 ALA 39 HB3 -0.84 0.06 0.15 -0.04 1.41 0.74 1z4hA12 LYS 40 H -0.16 0.32 0.13 -0.55 8.42 8.15 1z4hA12 LYS 40 HA -0.13 0.24 0.69 -0.75 4.32 4.37 1z4hA12 LYS 40 HB2 -0.06 -0.05 0.20 -0.04 1.87 1.92 1z4hA12 LYS 40 HB3 -0.07 -0.02 0.08 -0.04 1.79 1.74 1z4hA12 LYS 40 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.34 1z4hA12 LYS 40 HG3 -0.06 0.10 -0.05 -0.04 1.46 1.41 1z4hA12 LYS 40 HD2 -0.08 -0.08 -0.20 -0.04 1.69 1.29 1z4hA12 LYS 40 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.47 1z4hA12 LYS 40 HE2 -0.04 0.10 -0.05 -0.04 2.99 2.96 1z4hA12 LYS 40 HE3 -0.02 -0.06 -0.08 -0.04 2.99 2.78 1z4hA12 VAL 41 H -0.19 0.41 -0.02 -0.55 8.24 7.89 1z4hA12 VAL 41 HA -0.14 0.12 0.52 -0.75 4.13 3.87 1z4hA12 VAL 41 HB -0.19 0.07 0.06 -0.04 2.12 2.02 1z4hA12 VAL 41 HG13 -0.09 -0.03 -0.45 -0.04 0.97 0.36 1z4hA12 VAL 41 HG23 -0.51 0.06 -0.23 -0.04 0.95 0.23 1z4hA12 ILE 42 H -0.12 0.12 0.08 -0.55 8.25 7.78 1z4hA12 ILE 42 HA -0.17 0.29 0.86 -0.75 4.18 4.41 1z4hA12 ILE 42 HB -0.18 0.04 -0.08 -0.04 1.89 1.63 1z4hA12 ILE 42 HG12 -0.27 0.01 -0.01 -0.04 1.49 1.18 1z4hA12 ILE 42 HG13 -0.62 -0.01 -0.02 -0.04 1.21 0.53 1z4hA12 ILE 42 HG23 -0.37 0.01 -0.02 -0.04 0.93 0.50 1z4hA12 ILE 42 HD13 -0.13 0.02 0.07 -0.04 0.88 0.79 1z4hA12 HIS 43 H -0.05 -0.06 -0.09 -0.55 8.41 7.66 1z4hA12 HIS 43 HA 0.00 0.32 0.84 -0.75 4.63 5.04 1z4hA12 HIS 43 HB2 0.02 -0.11 0.15 -0.04 3.26 3.28 1z4hA12 HIS 43 HB3 0.02 0.06 0.20 -0.04 3.20 3.44 1z4hA12 HIS 43 HD2 0.00 0.07 0.04 -0.04 6.97 7.03 1z4hA12 HIS 43 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1z4hA12 GLY 44 H 0.02 0.26 -0.32 -0.55 8.43 7.85 1z4hA12 GLY 44 HA2 0.05 0.09 0.28 -0.51 4.01 3.92 1z4hA12 GLY 44 HA3 0.09 0.15 0.38 -0.51 4.01 4.11 1z4hA12 ARG 45 H 0.09 0.05 -1.09 -0.55 8.46 6.97 1z4hA12 ARG 45 HA 0.14 0.21 0.70 -0.75 4.34 4.64 1z4hA12 ARG 45 HB2 0.15 -0.01 0.08 -0.04 1.90 2.08 1z4hA12 ARG 45 HB3 0.21 0.03 -0.05 -0.04 1.80 1.95 1z4hA12 ARG 45 HG2 0.42 -0.02 -0.03 -0.04 1.67 2.00 1z4hA12 ARG 45 HG3 0.24 0.09 -0.45 -0.04 1.67 1.51 1z4hA12 ARG 45 HD2 0.18 -0.01 -0.04 -0.04 3.22 3.31 1z4hA12 ARG 45 HD3 0.13 0.04 -0.04 -0.04 3.22 3.32 1z4hA12 ALA 46 H 0.11 0.17 0.07 -0.55 8.40 8.20 1z4hA12 ALA 46 HA 0.09 0.05 0.41 -0.75 4.34 4.14 1z4hA12 ALA 46 HB3 -0.01 0.06 0.28 -0.04 1.41 1.69 1z4hA12 ARG 47 H -0.02 0.47 0.33 -0.55 8.46 8.68 1z4hA12 ARG 47 HA 0.14 0.11 0.91 -0.75 4.34 4.75 1z4hA12 ARG 47 HB2 0.02 -0.00 0.06 -0.04 1.90 1.93 1z4hA12 ARG 47 HB3 0.06 0.06 0.04 -0.04 1.80 1.92 1z4hA12 ARG 47 HG2 0.06 0.04 -0.05 -0.04 1.67 1.67 1z4hA12 ARG 47 HG3 0.05 -0.11 -0.49 -0.04 1.67 1.07 1z4hA12 ARG 47 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 1z4hA12 ARG 47 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1z4hA12 TRP 48 H 0.27 0.49 0.24 -0.55 7.97 8.43 1z4hA12 TRP 48 HA -0.00 0.11 0.82 -0.75 4.62 4.79 1z4hA12 TRP 48 HB2 0.05 -0.01 -0.10 -0.04 3.23 3.13 1z4hA12 TRP 48 HB3 0.07 0.01 -0.15 -0.04 3.23 3.12 1z4hA12 TRP 48 HD1 0.03 0.10 0.12 -0.04 7.22 7.43 1z4hA12 TRP 48 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.16 1z4hA12 TRP 48 HE3 -0.05 -0.05 -0.20 -0.04 7.59 7.24 1z4hA12 TRP 48 HZ2 -0.24 0.05 -0.04 -0.04 7.44 7.16 1z4hA12 TRP 48 HZ3 -0.40 0.01 -0.05 -0.04 7.13 6.65 1z4hA12 TRP 48 HH2 -1.01 0.04 -0.02 -0.04 7.19 6.15 1z4hA12 LEU 49 H 0.17 0.07 0.24 -0.55 8.37 8.30 1z4hA12 LEU 49 HA 0.10 0.45 1.11 -0.75 4.35 5.25 1z4hA12 LEU 49 HB2 0.08 -0.16 0.15 -0.04 1.64 1.66 1z4hA12 LEU 49 HB3 0.07 -0.00 0.17 -0.04 1.64 1.84 1z4hA12 LEU 49 HG -0.03 -0.09 -0.15 -0.04 1.64 1.33 1z4hA12 LEU 49 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 1z4hA12 LEU 49 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 1z4hA12 TYR 50 H 0.15 0.64 0.32 -0.55 8.29 8.85 1z4hA12 TYR 50 HA -0.33 0.05 0.42 -0.75 4.56 3.94 1z4hA12 TYR 50 HB2 0.02 0.01 -0.12 -0.04 3.06 2.92 1z4hA12 TYR 50 HB3 0.02 0.19 -0.09 -0.04 2.98 3.06 1z4hA12 TYR 50 HD2 0.15 -0.05 -0.24 -0.04 7.15 6.97 1z4hA12 TYR 50 HE2 0.17 0.03 -0.10 -0.04 6.85 6.91 1z4hA12 ARG 51 H 0.13 0.40 0.16 -0.55 8.46 8.61 1z4hA12 ARG 51 HA 0.05 0.05 0.48 -0.75 4.34 4.17 1z4hA12 ARG 51 HB2 0.05 0.05 0.02 -0.04 1.90 1.98 1z4hA12 ARG 51 HB3 0.08 0.18 0.08 -0.04 1.80 2.09 1z4hA12 ARG 51 HG2 0.07 -0.08 0.08 -0.04 1.67 1.70 1z4hA12 ARG 51 HG3 0.08 -0.04 -0.13 -0.04 1.67 1.54 1z4hA12 ARG 51 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1z4hA12 ARG 51 HD3 0.04 0.08 -0.05 -0.04 3.22 3.25 1z4hA12 ASP 52 H 0.12 0.12 -0.46 -0.55 8.40 7.63 1z4hA12 ASP 52 HA 0.17 0.14 0.38 -0.75 4.63 4.56 1z4hA12 ASP 52 HB2 0.55 0.22 0.09 -0.04 2.71 3.53 1z4hA12 ASP 52 HB3 0.50 0.05 0.04 -0.04 2.70 3.26 1z4hA12 HIS 53 H 0.06 0.36 -0.36 -0.55 8.41 7.93 1z4hA12 HIS 53 HA 0.59 0.06 0.60 -0.75 4.63 5.13 1z4hA12 HIS 53 HB2 -0.48 0.19 0.14 -0.04 3.26 3.07 1z4hA12 HIS 53 HB3 -0.05 0.02 0.01 -0.04 3.20 3.14 1z4hA12 HIS 53 HD2 -0.01 -0.10 -0.22 -0.04 6.97 6.60 1z4hA12 HIS 53 HE1 0.17 -0.08 -0.14 -0.04 7.75 7.66 1z4hA12 CYS 54 H -0.14 0.36 -0.05 -0.55 8.50 8.13 1z4hA12 CYS 54 HA -0.20 0.06 0.43 -0.75 4.58 4.12 1z4hA12 CYS 54 HB2 -0.02 0.15 0.22 -0.04 2.97 3.28 1z4hA12 CYS 54 HB3 -0.03 0.00 0.04 -0.04 2.97 2.95 1z4hA12 GLU 55 H 0.01 0.64 -0.13 -0.55 8.60 8.57 1z4hA12 GLU 55 HA -0.01 0.07 0.34 -0.75 4.29 3.93 1z4hA12 GLU 55 HB2 0.08 0.02 0.05 -0.04 2.09 2.20 1z4hA12 GLU 55 HB3 0.04 0.05 -0.22 -0.04 1.99 1.82 1z4hA12 GLU 55 HG2 0.04 0.15 -0.01 -0.04 2.34 2.48 1z4hA12 GLU 55 HG3 0.05 0.04 -0.09 -0.04 2.34 2.30 1z4hA12 PHE 56 H 0.12 0.40 -0.21 -0.55 8.34 8.09 1z4hA12 PHE 56 HA -0.04 0.10 0.53 -0.75 4.62 4.46 1z4hA12 PHE 56 HB2 -0.13 0.03 -0.26 -0.04 3.15 2.75 1z4hA12 PHE 56 HB3 -0.06 0.12 0.17 -0.04 3.06 3.25 1z4hA12 PHE 56 HD2 -0.07 -0.04 -0.11 -0.04 7.28 7.02 1z4hA12 PHE 56 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.22 1z4hA12 PHE 56 HZ 0.03 0.09 -0.17 -0.04 7.32 7.24 1z4hA12 LYS 57 H -1.04 0.62 -0.12 -0.55 8.42 7.32 1z4hA12 LYS 57 HA -0.36 0.02 0.43 -0.75 4.32 3.65 1z4hA12 LYS 57 HB2 -0.46 0.13 0.13 -0.04 1.87 1.63 1z4hA12 LYS 57 HB3 -0.27 -0.04 -0.03 -0.04 1.79 1.42 1z4hA12 LYS 57 HG2 -2.02 -0.06 0.04 -0.04 1.46 -0.63 1z4hA12 LYS 57 HG3 -0.53 -0.04 -0.03 -0.04 1.46 0.82 1z4hA12 LYS 57 HD2 -0.09 0.11 0.00 -0.04 1.69 1.67 1z4hA12 LYS 57 HD3 -0.15 -0.02 -0.00 -0.04 1.68 1.47 1z4hA12 LYS 57 HE2 -0.08 -0.06 0.04 -0.04 2.99 2.84 1z4hA12 LYS 57 HE3 0.27 -0.03 -0.05 -0.04 2.99 3.14 1z4hA12 ASN 58 H -0.17 0.35 -0.51 -0.55 8.53 7.66 1z4hA12 ASN 58 HA -0.05 -0.00 0.41 -0.75 4.76 4.35 1z4hA12 ASN 58 HB2 -0.05 0.03 0.11 -0.04 2.88 2.94 1z4hA12 ASN 58 HB3 -0.03 0.27 0.28 -0.04 2.79 3.27 1z4hA12 ASN 58 HD21 -0.00 0.17 -0.03 -0.04 7.03 7.13 1z4hA12 ASN 58 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.59 1z4hA12 LYS 59 H -0.01 0.50 -0.14 -0.55 8.42 8.21 1z4hA12 LYS 59 HA 0.01 0.04 0.61 -0.75 4.32 4.23 1z4hA12 LYS 59 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 1z4hA12 LYS 59 HB3 0.03 0.13 0.23 -0.04 1.79 2.14 1z4hA12 LYS 59 HG2 0.04 0.00 -0.47 -0.04 1.46 0.99 1z4hA12 LYS 59 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.33 1z4hA12 LYS 59 HD2 0.02 0.08 -0.26 -0.04 1.69 1.50 1z4hA12 LYS 59 HD3 0.07 0.09 0.06 -0.04 1.68 1.86 1z4hA12 LYS 59 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.88 1z4hA12 LYS 59 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.89 1z4hA12 LEU 60 H 0.02 0.52 -0.15 -0.55 8.37 8.22 1z4hA12 LEU 60 HA 0.05 -0.04 0.43 -0.75 4.35 4.04 1z4hA12 LEU 60 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 1z4hA12 LEU 60 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 1z4hA12 LEU 60 HG 0.18 0.06 -0.00 -0.04 1.64 1.83 1z4hA12 LEU 60 HD13 0.50 -0.02 -0.10 -0.04 0.93 1.28 1z4hA12 LEU 60 HD23 0.14 -0.03 -0.03 -0.04 0.89 0.93 1z4hA12 LEU 61 H -0.01 0.19 -0.73 -0.55 8.37 7.27 1z4hA12 LEU 61 HA 0.00 0.06 0.58 -0.75 4.35 4.23 1z4hA12 LEU 61 HB2 -0.03 0.08 0.07 -0.04 1.64 1.71 1z4hA12 LEU 61 HB3 -0.02 0.18 0.22 -0.04 1.64 1.99 1z4hA12 LEU 61 HG -0.01 0.00 -0.18 -0.04 1.64 1.41 1z4hA12 LEU 61 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1z4hA12 LEU 61 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 1z4hA12 SER 62 H 0.00 0.39 -0.00 -0.55 8.46 8.31 1z4hA12 SER 62 HA 0.00 0.07 0.45 -0.75 4.49 4.26 1z4hA12 SER 62 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 1z4hA12 SER 62 HB3 0.01 0.01 0.20 -0.04 3.93 4.11 1z4hA12 ARG 63 H 0.01 0.47 0.04 -0.55 8.46 8.43 1z4hA12 ARG 63 HA 0.01 0.09 0.49 -0.75 4.34 4.17 1z4hA12 ARG 63 HB2 0.02 0.19 0.11 -0.04 1.90 2.17 1z4hA12 ARG 63 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.69 1z4hA12 ARG 63 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 1z4hA12 ARG 63 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1z4hA12 ARG 63 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1z4hA12 ARG 63 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1z4hA12 ALA 64 H 0.02 0.04 -0.72 -0.55 8.40 7.19 1z4hA12 ALA 64 HA 0.03 0.35 0.34 -0.75 4.34 4.30 1z4hA12 ALA 64 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1z4hA12 ASN 65 H 0.04 0.15 -0.12 -0.55 8.53 8.05 1z4hA12 ASN 65 HA 0.02 0.21 0.93 -0.75 4.76 5.17 1z4hA12 ASN 65 HB2 0.02 -0.03 0.08 -0.04 2.88 2.91 1z4hA12 ASN 65 HB3 0.02 0.09 -0.10 -0.04 2.79 2.76 1z4hA12 ASN 65 HD21 0.04 0.00 -0.10 -0.04 7.03 6.93 1z4hA12 ASN 65 HD22 0.03 -0.01 -0.24 -0.04 7.74 7.48 1z4hA12 GLY 66 H 0.03 0.26 -0.25 -0.55 8.43 7.93 1z4hA12 GLY 66 HA2 0.05 0.19 0.57 -0.51 4.01 4.30 1z4hA12 GLY 66 HA3 0.07 0.07 0.10 -0.51 4.01 3.74