============================================================================= 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 -11.197 9.710 3.149 -99.200 -91.000 PHE 15 1.000 -5.817 6.622 -2.642 -99.200 -91.000 PHE 22 1.000 7.274 3.718 -9.161 -99.200 -91.000 PHE 26 1.000 6.820 0.681 -6.233 -99.200 -91.000 TYR 28 0.840 -0.170 -7.372 -5.157 -99.200 -91.000 HIS 43 0.900 -11.131 -11.281 -4.489 -99.200 -91.000 TRP 48 1.040 -2.240 -2.929 0.317 -99.200 -91.000 TRP6 48 1.020 -1.770 -4.481 -1.394 -99.200 -91.000 TYR 50 0.840 -2.279 6.228 4.614 -99.200 -91.000 HIS 53 0.900 -0.849 2.236 0.230 -99.200 -91.000 PHE 56 1.000 4.736 1.547 -0.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z4hA17 MET 1 HA 0.04 -0.04 0.19 -0.75 4.52 3.95 1z4hA17 MET 1 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 1z4hA17 MET 1 HB3 0.03 -0.07 0.07 -0.04 2.03 2.01 1z4hA17 MET 1 HG2 0.02 0.00 -0.03 -0.04 2.63 2.58 1z4hA17 MET 1 HG3 0.04 0.01 -0.20 -0.04 2.56 2.37 1z4hA17 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 1z4hA17 GLN 2 H 0.05 0.18 0.06 -0.55 8.47 8.22 1z4hA17 GLN 2 HA 0.09 0.14 0.93 -0.75 4.36 4.77 1z4hA17 GLN 2 HB2 0.04 -0.01 0.16 -0.04 2.15 2.31 1z4hA17 GLN 2 HB3 0.05 -0.00 0.01 -0.04 2.02 2.03 1z4hA17 GLN 2 HG2 0.04 -0.05 -0.10 -0.04 2.40 2.25 1z4hA17 GLN 2 HG3 0.03 -0.00 -0.01 -0.04 2.39 2.37 1z4hA17 GLN 2 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.90 1z4hA17 GLN 2 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 1z4hA17 HIS 3 H 0.15 0.23 0.05 -0.55 8.41 8.30 1z4hA17 HIS 3 HA -0.00 0.16 0.94 -0.75 4.63 4.98 1z4hA17 HIS 3 HB2 -0.01 0.07 -0.26 -0.04 3.26 3.02 1z4hA17 HIS 3 HB3 -0.02 -0.03 0.00 -0.04 3.20 3.11 1z4hA17 HIS 3 HD2 -0.15 -0.04 -0.17 -0.04 6.97 6.57 1z4hA17 HIS 3 HE1 -0.05 -0.03 -0.00 -0.04 7.75 7.62 1z4hA17 GLU 4 H -0.22 0.20 0.12 -0.55 8.60 8.15 1z4hA17 GLU 4 HA -0.20 0.18 0.95 -0.75 4.29 4.47 1z4hA17 GLU 4 HB2 -0.13 -0.01 0.07 -0.04 2.09 1.99 1z4hA17 GLU 4 HB3 -0.14 0.05 0.02 -0.04 1.99 1.88 1z4hA17 GLU 4 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.30 1z4hA17 GLU 4 HG3 -0.03 -0.05 -0.16 -0.04 2.34 2.06 1z4hA17 LEU 5 H -0.41 0.20 0.12 -0.55 8.37 7.73 1z4hA17 LEU 5 HA -0.33 0.21 0.86 -0.75 4.35 4.34 1z4hA17 LEU 5 HB2 -0.22 -0.01 -0.02 -0.04 1.64 1.35 1z4hA17 LEU 5 HB3 -0.30 0.05 -0.25 -0.04 1.64 1.10 1z4hA17 LEU 5 HG -1.03 0.01 -0.26 -0.04 1.64 0.31 1z4hA17 LEU 5 HD13 -0.11 0.00 -0.34 -0.04 0.93 0.44 1z4hA17 LEU 5 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 1z4hA17 GLN 6 H -0.16 0.15 0.06 -0.55 8.47 7.98 1z4hA17 GLN 6 HA -0.08 0.24 0.74 -0.75 4.36 4.51 1z4hA17 GLN 6 HB2 0.01 0.03 0.11 -0.04 2.15 2.25 1z4hA17 GLN 6 HB3 -0.05 0.04 0.01 -0.04 2.02 1.98 1z4hA17 GLN 6 HG2 -0.04 -0.01 0.08 -0.04 2.40 2.39 1z4hA17 GLN 6 HG3 0.00 -0.16 -0.13 -0.04 2.39 2.07 1z4hA17 GLN 6 HE21 0.00 0.01 0.03 -0.04 6.97 6.96 1z4hA17 GLN 6 HE22 0.00 0.04 0.05 -0.04 7.69 7.74 1z4hA17 PRO 7 HA 0.33 -0.01 0.24 -0.51 4.44 4.50 1z4hA17 PRO 7 HB2 0.08 0.03 0.05 -0.04 2.28 2.39 1z4hA17 PRO 7 HB3 0.09 0.02 0.09 -0.04 2.02 2.18 1z4hA17 PRO 7 HG2 0.07 0.08 0.08 -0.04 2.03 2.22 1z4hA17 PRO 7 HG3 0.11 0.08 0.08 -0.04 2.03 2.26 1z4hA17 PRO 7 HD2 0.07 0.12 0.19 -0.04 3.68 4.02 1z4hA17 PRO 7 HD3 0.18 0.19 0.14 -0.04 3.65 4.13 1z4hA17 ASP 8 H 0.06 0.13 -0.41 -0.55 8.40 7.63 1z4hA17 ASP 8 HA 0.06 0.06 1.06 -0.75 4.63 5.06 1z4hA17 ASP 8 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1z4hA17 ASP 8 HB3 0.02 0.02 0.16 -0.04 2.70 2.86 1z4hA17 SER 9 H 0.06 0.18 0.26 -0.55 8.46 8.42 1z4hA17 SER 9 HA 0.01 0.09 0.32 -0.75 4.49 4.16 1z4hA17 SER 9 HB2 -0.02 0.18 -0.06 -0.04 3.95 4.01 1z4hA17 SER 9 HB3 -0.06 -0.01 -0.17 -0.04 3.93 3.65 1z4hA17 LEU 10 H -0.01 0.21 0.11 -0.55 8.37 8.13 1z4hA17 LEU 10 HA 0.02 0.25 0.75 -0.75 4.35 4.62 1z4hA17 LEU 10 HB2 -0.03 0.01 0.18 -0.04 1.64 1.76 1z4hA17 LEU 10 HB3 -0.00 0.01 0.00 -0.04 1.64 1.61 1z4hA17 LEU 10 HG -0.01 -0.06 -0.06 -0.04 1.64 1.47 1z4hA17 LEU 10 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1z4hA17 LEU 10 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 1z4hA17 VAL 11 H 0.05 0.62 0.35 -0.55 8.24 8.72 1z4hA17 VAL 11 HA -0.29 0.21 0.88 -0.75 4.13 4.17 1z4hA17 VAL 11 HB 0.21 -0.02 -0.03 -0.04 2.12 2.24 1z4hA17 VAL 11 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.77 1z4hA17 VAL 11 HG23 -0.19 -0.02 -0.34 -0.04 0.95 0.36 1z4hA17 ASP 12 H 0.11 0.17 0.15 -0.55 8.40 8.28 1z4hA17 ASP 12 HA 0.20 0.22 0.96 -0.75 4.63 5.25 1z4hA17 ASP 12 HB2 0.08 0.17 0.00 -0.04 2.71 2.93 1z4hA17 ASP 12 HB3 0.20 -0.08 0.11 -0.04 2.70 2.88 1z4hA17 LEU 13 H 0.23 0.27 0.17 -0.55 8.37 8.49 1z4hA17 LEU 13 HA 0.11 0.10 0.41 -0.75 4.35 4.22 1z4hA17 LEU 13 HB2 0.28 0.03 0.14 -0.04 1.64 2.05 1z4hA17 LEU 13 HB3 0.17 -0.01 0.16 -0.04 1.64 1.92 1z4hA17 LEU 13 HG 0.13 0.01 -0.17 -0.04 1.64 1.58 1z4hA17 LEU 13 HD13 0.26 -0.00 0.03 -0.04 0.93 1.18 1z4hA17 LEU 13 HD23 0.20 0.01 0.01 -0.04 0.89 1.07 1z4hA17 LYS 14 H 0.15 0.12 -0.07 -0.55 8.42 8.06 1z4hA17 LYS 14 HA 0.08 0.13 0.42 -0.75 4.32 4.19 1z4hA17 LYS 14 HB2 0.10 0.00 0.11 -0.04 1.87 2.04 1z4hA17 LYS 14 HB3 0.13 0.03 0.01 -0.04 1.79 1.91 1z4hA17 LYS 14 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 1z4hA17 LYS 14 HG3 0.06 0.05 0.00 -0.04 1.46 1.54 1z4hA17 LYS 14 HD2 0.07 0.03 -0.14 -0.04 1.69 1.62 1z4hA17 LYS 14 HD3 0.04 -0.08 -0.08 -0.04 1.68 1.52 1z4hA17 LYS 14 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1z4hA17 LYS 14 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1z4hA17 PHE 15 H 0.27 -0.06 -0.41 -0.55 8.34 7.59 1z4hA17 PHE 15 HA 0.07 0.13 0.41 -0.75 4.62 4.48 1z4hA17 PHE 15 HB2 0.09 -0.03 0.16 -0.04 3.15 3.33 1z4hA17 PHE 15 HB3 0.13 0.10 0.16 -0.04 3.06 3.41 1z4hA17 PHE 15 HD2 0.13 -0.01 -0.06 -0.04 7.28 7.29 1z4hA17 PHE 15 HE2 0.11 0.05 -0.00 -0.04 7.38 7.49 1z4hA17 PHE 15 HZ 0.06 0.11 0.03 -0.04 7.32 7.48 1z4hA17 ILE 16 H 0.22 0.53 -0.21 -0.55 8.25 8.23 1z4hA17 ILE 16 HA 0.13 0.03 0.46 -0.75 4.18 4.05 1z4hA17 ILE 16 HB -0.11 0.14 0.04 -0.04 1.89 1.92 1z4hA17 ILE 16 HG12 0.09 -0.05 -0.08 -0.04 1.49 1.41 1z4hA17 ILE 16 HG13 0.09 0.31 0.12 -0.04 1.21 1.69 1z4hA17 ILE 16 HG23 -0.49 -0.02 -0.03 -0.04 0.93 0.35 1z4hA17 ILE 16 HD13 -0.75 -0.03 -0.08 -0.04 0.88 -0.02 1z4hA17 MET 17 H 0.02 0.31 -0.40 -0.55 8.47 7.85 1z4hA17 MET 17 HA -0.03 -0.06 0.58 -0.75 4.52 4.26 1z4hA17 MET 17 HB2 -0.01 0.25 0.16 -0.04 2.15 2.51 1z4hA17 MET 17 HB3 -0.04 -0.01 0.01 -0.04 2.03 1.94 1z4hA17 MET 17 HG2 0.01 0.35 0.15 -0.04 2.63 3.09 1z4hA17 MET 17 HG3 0.02 0.01 0.12 -0.04 2.56 2.67 1z4hA17 MET 17 HE3 0.04 -0.05 0.01 -0.04 2.10 2.06 1z4hA17 ALA 18 H -0.11 0.24 -0.21 -0.55 8.40 7.78 1z4hA17 ALA 18 HA -0.13 0.10 0.54 -0.75 4.34 4.09 1z4hA17 ALA 18 HB3 -0.34 0.01 0.09 -0.04 1.41 1.13 1z4hA17 ASP 19 H -0.13 0.27 -0.26 -0.55 8.40 7.73 1z4hA17 ASP 19 HA -0.03 0.02 0.37 -0.75 4.63 4.24 1z4hA17 ASP 19 HB2 0.16 -0.06 0.10 -0.04 2.71 2.86 1z4hA17 ASP 19 HB3 0.09 0.15 0.24 -0.04 2.70 3.14 1z4hA17 THR 20 H 0.03 0.36 -0.08 -0.55 8.28 8.05 1z4hA17 THR 20 HA 0.07 0.22 0.88 -0.75 4.39 4.80 1z4hA17 THR 20 HB 0.38 0.01 -0.07 -0.04 4.32 4.59 1z4hA17 THR 20 HG23 0.48 -0.00 -0.13 -0.04 1.22 1.53 1z4hA17 GLY 21 H -0.08 -0.12 0.25 -0.55 8.43 7.93 1z4hA17 GLY 21 HA2 -0.22 0.24 0.40 -0.51 4.01 3.91 1z4hA17 GLY 21 HA3 -0.43 0.19 0.93 -0.51 4.01 4.18 1z4hA17 PHE 22 H -0.10 -0.09 0.21 -0.55 8.34 7.81 1z4hA17 PHE 22 HA -0.19 0.27 0.91 -0.75 4.62 4.85 1z4hA17 PHE 22 HB2 -0.76 -0.01 -0.00 -0.04 3.15 2.34 1z4hA17 PHE 22 HB3 -0.41 -0.16 0.15 -0.04 3.06 2.60 1z4hA17 PHE 22 HD2 -0.56 -0.07 -0.07 -0.04 7.28 6.54 1z4hA17 PHE 22 HE2 -0.21 0.05 -0.10 -0.04 7.38 7.07 1z4hA17 PHE 22 HZ -0.16 0.06 -0.08 -0.04 7.32 7.10 1z4hA17 GLY 23 H 0.15 0.11 0.15 -0.55 8.43 8.30 1z4hA17 GLY 23 HA2 0.05 0.27 0.67 -0.51 4.01 4.49 1z4hA17 GLY 23 HA3 0.06 0.05 0.34 -0.51 4.01 3.95 1z4hA17 LYS 24 H 0.04 0.22 0.15 -0.55 8.42 8.28 1z4hA17 LYS 24 HA 0.11 0.07 0.31 -0.75 4.32 4.06 1z4hA17 LYS 24 HB2 -0.17 0.07 0.02 -0.04 1.87 1.75 1z4hA17 LYS 24 HB3 0.02 0.05 0.14 -0.04 1.79 1.95 1z4hA17 LYS 24 HG2 -0.00 -0.04 0.14 -0.04 1.46 1.53 1z4hA17 LYS 24 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.40 1z4hA17 LYS 24 HD2 -0.04 0.05 0.02 -0.04 1.69 1.68 1z4hA17 LYS 24 HD3 -0.11 0.04 0.00 -0.04 1.68 1.58 1z4hA17 LYS 24 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1z4hA17 LYS 24 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1z4hA17 THR 25 H 0.02 0.10 -0.17 -0.55 8.28 7.68 1z4hA17 THR 25 HA -0.03 0.09 0.28 -0.75 4.39 3.97 1z4hA17 THR 25 HB -0.01 0.02 0.08 -0.04 4.32 4.37 1z4hA17 THR 25 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 1z4hA17 PHE 26 H 0.17 0.10 -0.24 -0.55 8.34 7.82 1z4hA17 PHE 26 HA -0.10 0.10 0.40 -0.75 4.62 4.26 1z4hA17 PHE 26 HB2 -0.14 0.01 0.08 -0.04 3.15 3.06 1z4hA17 PHE 26 HB3 -0.02 0.11 0.11 -0.04 3.06 3.21 1z4hA17 PHE 26 HD2 -0.26 0.00 -0.12 -0.04 7.28 6.86 1z4hA17 PHE 26 HE2 -0.20 0.04 -0.09 -0.04 7.38 7.09 1z4hA17 PHE 26 HZ 0.08 0.09 -0.10 -0.04 7.32 7.35 1z4hA17 ILE 27 H 0.12 0.39 -0.22 -0.55 8.25 7.99 1z4hA17 ILE 27 HA -0.61 0.03 0.25 -0.75 4.18 3.10 1z4hA17 ILE 27 HB 0.05 0.09 0.16 -0.04 1.89 2.15 1z4hA17 ILE 27 HG12 -0.11 -0.01 -0.12 -0.04 1.49 1.21 1z4hA17 ILE 27 HG13 0.13 0.21 -0.17 -0.04 1.21 1.35 1z4hA17 ILE 27 HG23 -0.89 -0.02 -0.13 -0.04 0.93 -0.15 1z4hA17 ILE 27 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.63 1z4hA17 TYR 28 H 0.31 0.60 -0.00 -0.55 8.29 8.64 1z4hA17 TYR 28 HA 0.10 -0.03 0.26 -0.75 4.56 4.14 1z4hA17 TYR 28 HB2 0.01 0.06 0.09 -0.04 3.06 3.19 1z4hA17 TYR 28 HB3 0.07 0.02 0.02 -0.04 2.98 3.04 1z4hA17 TYR 28 HD2 0.05 0.06 0.08 -0.04 7.15 7.30 1z4hA17 TYR 28 HE2 0.14 0.04 0.05 -0.04 6.85 7.04 1z4hA17 ASP 29 H -0.02 0.39 -0.32 -0.55 8.40 7.91 1z4hA17 ASP 29 HA -0.02 0.03 0.51 -0.75 4.63 4.39 1z4hA17 ASP 29 HB2 -0.05 -0.01 0.12 -0.04 2.71 2.73 1z4hA17 ASP 29 HB3 -0.18 0.10 0.21 -0.04 2.70 2.80 1z4hA17 ARG 30 H -0.44 0.74 0.05 -0.55 8.46 8.25 1z4hA17 ARG 30 HA -0.20 0.04 0.25 -0.75 4.34 3.67 1z4hA17 ARG 30 HB2 -1.07 -0.01 0.13 -0.04 1.90 0.91 1z4hA17 ARG 30 HB3 -0.16 -0.03 -0.06 -0.04 1.80 1.51 1z4hA17 ARG 30 HG2 -1.22 0.22 0.13 -0.04 1.67 0.76 1z4hA17 ARG 30 HG3 -2.51 -0.09 -0.09 -0.04 1.67 -1.06 1z4hA17 ARG 30 HD2 -0.34 -0.01 -0.04 -0.04 3.22 2.78 1z4hA17 ARG 30 HD3 -0.16 0.02 -0.04 -0.04 3.22 3.01 1z4hA17 ILE 31 H -0.40 0.78 -0.03 -0.55 8.25 8.05 1z4hA17 ILE 31 HA 0.07 0.04 0.35 -0.75 4.18 3.88 1z4hA17 ILE 31 HB -0.07 0.09 0.03 -0.04 1.89 1.90 1z4hA17 ILE 31 HG12 -0.63 -0.10 -0.11 -0.04 1.49 0.61 1z4hA17 ILE 31 HG13 -0.19 0.05 -0.10 -0.04 1.21 0.92 1z4hA17 ILE 31 HG23 0.52 -0.01 -0.15 -0.04 0.93 1.24 1z4hA17 ILE 31 HD13 -1.42 -0.02 0.00 -0.04 0.88 -0.60 1z4hA17 LYS 32 H 0.00 0.43 -0.16 -0.55 8.42 8.14 1z4hA17 LYS 32 HA 0.05 -0.06 0.56 -0.75 4.32 4.11 1z4hA17 LYS 32 HB2 0.02 0.19 0.22 -0.04 1.87 2.27 1z4hA17 LYS 32 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 1z4hA17 LYS 32 HG2 0.04 -0.10 0.11 -0.04 1.46 1.47 1z4hA17 LYS 32 HG3 0.08 0.20 0.18 -0.04 1.46 1.88 1z4hA17 LYS 32 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 1z4hA17 LYS 32 HD3 0.06 -0.06 0.03 -0.04 1.68 1.67 1z4hA17 LYS 32 HE2 0.04 0.04 0.02 -0.04 2.99 3.05 1z4hA17 LYS 32 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 1z4hA17 SER 33 H -0.02 0.61 -0.13 -0.55 8.46 8.37 1z4hA17 SER 33 HA 0.00 0.00 0.39 -0.75 4.49 4.13 1z4hA17 SER 33 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.95 1z4hA17 SER 33 HB3 -0.03 0.07 0.06 -0.04 3.93 3.98 1z4hA17 GLY 34 H 0.04 0.25 -0.51 -0.55 8.43 7.65 1z4hA17 GLY 34 HA2 0.04 0.07 0.52 -0.51 4.01 4.12 1z4hA17 GLY 34 HA3 0.09 -0.10 0.08 -0.51 4.01 3.57 1z4hA17 ASP 35 H 0.06 0.43 -0.12 -0.55 8.40 8.22 1z4hA17 ASP 35 HA 0.02 0.08 0.28 -0.75 4.63 4.26 1z4hA17 ASP 35 HB2 0.03 0.27 0.04 -0.04 2.71 3.01 1z4hA17 ASP 35 HB3 0.04 -0.14 0.04 -0.04 2.70 2.60 1z4hA17 LEU 36 H 0.03 0.48 0.20 -0.55 8.37 8.53 1z4hA17 LEU 36 HA 0.01 -0.02 0.45 -0.75 4.35 4.04 1z4hA17 LEU 36 HB2 0.00 0.00 -0.10 -0.04 1.64 1.50 1z4hA17 LEU 36 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 1z4hA17 LEU 36 HG 0.01 0.04 0.07 -0.04 1.64 1.71 1z4hA17 LEU 36 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1z4hA17 LEU 36 HD23 0.00 -0.01 0.07 -0.04 0.89 0.92 1z4hA17 PRO 37 HA 0.09 -0.05 0.29 -0.51 4.44 4.26 1z4hA17 PRO 37 HB2 -0.42 -0.01 -0.00 -0.04 2.28 1.80 1z4hA17 PRO 37 HB3 0.17 -0.05 0.08 -0.04 2.02 2.18 1z4hA17 PRO 37 HG2 -0.17 0.07 0.04 -0.04 2.03 1.93 1z4hA17 PRO 37 HG3 0.11 -0.00 -0.01 -0.04 2.03 2.10 1z4hA17 PRO 37 HD2 0.01 0.09 0.17 -0.04 3.68 3.92 1z4hA17 PRO 37 HD3 0.11 0.14 -0.23 -0.04 3.65 3.62 1z4hA17 LYS 38 H 0.01 0.02 0.22 -0.55 8.42 8.11 1z4hA17 LYS 38 HA -0.06 0.30 0.84 -0.75 4.32 4.63 1z4hA17 LYS 38 HB2 0.01 -0.16 0.08 -0.04 1.87 1.75 1z4hA17 LYS 38 HB3 -0.02 0.02 0.18 -0.04 1.79 1.92 1z4hA17 LYS 38 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 1z4hA17 LYS 38 HG3 -0.01 0.15 0.03 -0.04 1.46 1.59 1z4hA17 LYS 38 HD2 0.03 -0.11 0.04 -0.04 1.69 1.61 1z4hA17 LYS 38 HD3 0.04 -0.18 -0.03 -0.04 1.68 1.47 1z4hA17 LYS 38 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 1z4hA17 LYS 38 HE3 0.02 -0.10 -0.02 -0.04 2.99 2.84 1z4hA17 ALA 39 H -0.20 -0.13 -0.10 -0.55 8.40 7.42 1z4hA17 ALA 39 HA -0.16 -0.01 0.45 -0.75 4.34 3.87 1z4hA17 ALA 39 HB3 -0.81 0.04 0.15 -0.04 1.41 0.75 1z4hA17 LYS 40 H -0.18 0.40 0.15 -0.55 8.42 8.24 1z4hA17 LYS 40 HA -0.13 0.26 0.79 -0.75 4.32 4.48 1z4hA17 LYS 40 HB2 -0.08 -0.06 0.20 -0.04 1.87 1.89 1z4hA17 LYS 40 HB3 -0.08 0.01 0.07 -0.04 1.79 1.75 1z4hA17 LYS 40 HG2 -0.05 -0.01 -0.02 -0.04 1.46 1.34 1z4hA17 LYS 40 HG3 -0.07 0.13 -0.08 -0.04 1.46 1.41 1z4hA17 LYS 40 HD2 -0.08 -0.24 -0.07 -0.04 1.69 1.26 1z4hA17 LYS 40 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.49 1z4hA17 LYS 40 HE2 -0.04 0.18 -0.04 -0.04 2.99 3.06 1z4hA17 LYS 40 HE3 -0.02 -0.10 -0.05 -0.04 2.99 2.77 1z4hA17 VAL 41 H -0.20 0.42 -0.02 -0.55 8.24 7.89 1z4hA17 VAL 41 HA -0.22 0.01 0.63 -0.75 4.13 3.80 1z4hA17 VAL 41 HB -0.24 0.12 -0.05 -0.04 2.12 1.91 1z4hA17 VAL 41 HG13 -0.16 -0.02 -0.43 -0.04 0.97 0.31 1z4hA17 VAL 41 HG23 -0.55 -0.01 -0.36 -0.04 0.95 -0.01 1z4hA17 ILE 42 H -0.28 0.16 0.12 -0.55 8.25 7.70 1z4hA17 ILE 42 HA -0.07 0.27 0.93 -0.75 4.18 4.55 1z4hA17 ILE 42 HB -0.10 -0.02 -0.11 -0.04 1.89 1.62 1z4hA17 ILE 42 HG12 -0.04 0.05 -0.00 -0.04 1.49 1.46 1z4hA17 ILE 42 HG13 -0.01 -0.00 -0.01 -0.04 1.21 1.14 1z4hA17 ILE 42 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 1z4hA17 ILE 42 HD13 0.01 0.00 0.11 -0.04 0.88 0.96 1z4hA17 HIS 43 H -0.30 0.02 0.07 -0.55 8.41 7.66 1z4hA17 HIS 43 HA 0.01 0.20 0.57 -0.75 4.63 4.65 1z4hA17 HIS 43 HB2 0.02 0.00 0.22 -0.04 3.26 3.47 1z4hA17 HIS 43 HB3 0.01 0.14 0.00 -0.04 3.20 3.31 1z4hA17 HIS 43 HD2 0.04 -0.12 0.11 -0.04 6.97 6.96 1z4hA17 HIS 43 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 1z4hA17 GLY 44 H 0.00 0.19 -0.11 -0.55 8.43 7.96 1z4hA17 GLY 44 HA2 0.08 0.05 0.32 -0.51 4.01 3.95 1z4hA17 GLY 44 HA3 0.12 0.15 0.46 -0.51 4.01 4.24 1z4hA17 ARG 45 H 0.06 0.37 -0.96 -0.55 8.46 7.38 1z4hA17 ARG 45 HA 0.11 0.11 0.54 -0.75 4.34 4.35 1z4hA17 ARG 45 HB2 0.21 0.07 -0.03 -0.04 1.90 2.11 1z4hA17 ARG 45 HB3 0.21 -0.08 0.08 -0.04 1.80 1.97 1z4hA17 ARG 45 HG2 0.37 0.06 -0.08 -0.04 1.67 1.97 1z4hA17 ARG 45 HG3 0.21 -0.01 -0.44 -0.04 1.67 1.39 1z4hA17 ARG 45 HD2 0.16 0.03 -0.03 -0.04 3.22 3.35 1z4hA17 ARG 45 HD3 0.19 -0.06 -0.01 -0.04 3.22 3.29 1z4hA17 ALA 46 H 0.06 0.11 -0.08 -0.55 8.40 7.94 1z4hA17 ALA 46 HA -0.06 0.09 0.32 -0.75 4.34 3.93 1z4hA17 ALA 46 HB3 -0.23 0.07 0.31 -0.04 1.41 1.53 1z4hA17 ARG 47 H -0.09 0.47 0.13 -0.55 8.46 8.41 1z4hA17 ARG 47 HA 0.10 0.10 0.90 -0.75 4.34 4.68 1z4hA17 ARG 47 HB2 -0.03 0.04 0.12 -0.04 1.90 1.99 1z4hA17 ARG 47 HB3 0.02 0.04 0.02 -0.04 1.80 1.84 1z4hA17 ARG 47 HG2 0.03 0.03 -0.00 -0.04 1.67 1.68 1z4hA17 ARG 47 HG3 0.01 -0.06 -0.40 -0.04 1.67 1.17 1z4hA17 ARG 47 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1z4hA17 ARG 47 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1z4hA17 TRP 48 H 0.26 0.57 0.31 -0.55 7.97 8.57 1z4hA17 TRP 48 HA -0.00 0.06 0.81 -0.75 4.62 4.73 1z4hA17 TRP 48 HB2 0.08 -0.09 -0.10 -0.04 3.23 3.08 1z4hA17 TRP 48 HB3 0.13 0.03 -0.19 -0.04 3.23 3.16 1z4hA17 TRP 48 HD1 0.13 0.22 0.06 -0.04 7.22 7.58 1z4hA17 TRP 48 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 1z4hA17 TRP 48 HE3 -0.03 -0.11 -0.14 -0.04 7.59 7.27 1z4hA17 TRP 48 HZ2 -0.30 0.05 -0.07 -0.04 7.44 7.08 1z4hA17 TRP 48 HZ3 -0.47 0.02 -0.03 -0.04 7.13 6.61 1z4hA17 TRP 48 HH2 -1.39 0.04 -0.05 -0.04 7.19 5.75 1z4hA17 LEU 49 H 0.10 0.05 0.25 -0.55 8.37 8.22 1z4hA17 LEU 49 HA 0.10 0.42 0.99 -0.75 4.35 5.11 1z4hA17 LEU 49 HB2 -0.01 0.06 -0.03 -0.04 1.64 1.63 1z4hA17 LEU 49 HB3 0.08 -0.18 0.08 -0.04 1.64 1.58 1z4hA17 LEU 49 HG 0.08 -0.01 0.19 -0.04 1.64 1.86 1z4hA17 LEU 49 HD13 0.03 0.11 0.15 -0.04 0.93 1.19 1z4hA17 LEU 49 HD23 0.02 0.05 -0.06 -0.04 0.89 0.86 1z4hA17 TYR 50 H 0.16 0.42 0.30 -0.55 8.29 8.62 1z4hA17 TYR 50 HA -0.25 0.03 0.26 -0.75 4.56 3.85 1z4hA17 TYR 50 HB2 -0.06 0.00 -0.12 -0.04 3.06 2.84 1z4hA17 TYR 50 HB3 -0.01 0.17 -0.09 -0.04 2.98 3.01 1z4hA17 TYR 50 HD2 -0.03 -0.08 -0.40 -0.04 7.15 6.60 1z4hA17 TYR 50 HE2 0.07 0.02 -0.10 -0.04 6.85 6.81 1z4hA17 ARG 51 H 0.13 0.61 0.14 -0.55 8.46 8.79 1z4hA17 ARG 51 HA -0.01 0.06 0.47 -0.75 4.34 4.10 1z4hA17 ARG 51 HB2 0.05 0.05 0.07 -0.04 1.90 2.03 1z4hA17 ARG 51 HB3 0.08 0.07 0.11 -0.04 1.80 2.02 1z4hA17 ARG 51 HG2 0.07 -0.07 0.01 -0.04 1.67 1.64 1z4hA17 ARG 51 HG3 0.07 0.02 -0.27 -0.04 1.67 1.46 1z4hA17 ARG 51 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 1z4hA17 ARG 51 HD3 0.04 0.04 -0.04 -0.04 3.22 3.21 1z4hA17 ASP 52 H 0.16 0.19 -0.46 -0.55 8.40 7.74 1z4hA17 ASP 52 HA 0.18 0.16 0.41 -0.75 4.63 4.63 1z4hA17 ASP 52 HB2 0.69 0.17 0.10 -0.04 2.71 3.63 1z4hA17 ASP 52 HB3 0.52 0.04 0.07 -0.04 2.70 3.28 1z4hA17 HIS 53 H 0.25 0.34 -0.25 -0.55 8.41 8.20 1z4hA17 HIS 53 HA 0.61 0.02 0.52 -0.75 4.63 5.03 1z4hA17 HIS 53 HB2 -0.31 0.25 0.14 -0.04 3.26 3.31 1z4hA17 HIS 53 HB3 -0.02 0.01 0.01 -0.04 3.20 3.15 1z4hA17 HIS 53 HD2 0.05 -0.09 -0.12 -0.04 6.97 6.77 1z4hA17 HIS 53 HE1 0.18 -0.04 -0.13 -0.04 7.75 7.71 1z4hA17 CYS 54 H -0.11 0.28 -0.21 -0.55 8.50 7.92 1z4hA17 CYS 54 HA -0.16 0.03 0.35 -0.75 4.58 4.05 1z4hA17 CYS 54 HB2 -0.04 0.20 0.23 -0.04 2.97 3.32 1z4hA17 CYS 54 HB3 -0.05 -0.00 0.04 -0.04 2.97 2.92 1z4hA17 GLU 55 H 0.03 0.52 -0.15 -0.55 8.60 8.45 1z4hA17 GLU 55 HA -0.01 0.06 0.35 -0.75 4.29 3.95 1z4hA17 GLU 55 HB2 0.09 0.03 0.07 -0.04 2.09 2.25 1z4hA17 GLU 55 HB3 0.04 0.09 -0.24 -0.04 1.99 1.84 1z4hA17 GLU 55 HG2 0.05 0.18 0.04 -0.04 2.34 2.56 1z4hA17 GLU 55 HG3 0.05 0.07 -0.05 -0.04 2.34 2.37 1z4hA17 PHE 56 H 0.17 0.52 -0.09 -0.55 8.34 8.39 1z4hA17 PHE 56 HA -0.06 0.13 0.44 -0.75 4.62 4.38 1z4hA17 PHE 56 HB2 -0.12 0.07 -0.58 -0.04 3.15 2.48 1z4hA17 PHE 56 HB3 -0.06 0.19 0.16 -0.04 3.06 3.31 1z4hA17 PHE 56 HD2 -0.19 -0.03 -0.08 -0.04 7.28 6.94 1z4hA17 PHE 56 HE2 -0.21 -0.02 -0.07 -0.04 7.38 7.04 1z4hA17 PHE 56 HZ 0.04 0.00 -0.09 -0.04 7.32 7.23 1z4hA17 LYS 57 H -0.86 0.76 -0.03 -0.55 8.42 7.73 1z4hA17 LYS 57 HA -0.74 0.02 0.39 -0.75 4.32 3.24 1z4hA17 LYS 57 HB2 -0.37 0.14 0.08 -0.04 1.87 1.67 1z4hA17 LYS 57 HB3 -0.30 -0.07 0.00 -0.04 1.79 1.39 1z4hA17 LYS 57 HG2 -1.37 0.00 0.08 -0.04 1.46 0.13 1z4hA17 LYS 57 HG3 -0.32 -0.05 -0.06 -0.04 1.46 0.99 1z4hA17 LYS 57 HD2 -0.62 0.01 -0.00 -0.04 1.69 1.04 1z4hA17 LYS 57 HD3 -0.32 -0.07 -0.07 -0.04 1.68 1.17 1z4hA17 LYS 57 HE2 -0.14 -0.07 -0.01 -0.04 2.99 2.73 1z4hA17 LYS 57 HE3 -0.02 0.08 -0.04 -0.04 2.99 2.96 1z4hA17 ASN 58 H -0.19 0.36 -0.61 -0.55 8.53 7.54 1z4hA17 ASN 58 HA -0.08 -0.03 0.42 -0.75 4.76 4.31 1z4hA17 ASN 58 HB2 -0.06 0.09 0.18 -0.04 2.88 3.04 1z4hA17 ASN 58 HB3 -0.05 0.45 0.27 -0.04 2.79 3.43 1z4hA17 ASN 58 HD21 -0.01 0.07 0.05 -0.04 7.03 7.10 1z4hA17 ASN 58 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 1z4hA17 LYS 59 H -0.06 0.47 -0.12 -0.55 8.42 8.16 1z4hA17 LYS 59 HA -0.02 0.05 0.42 -0.75 4.32 4.01 1z4hA17 LYS 59 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 1z4hA17 LYS 59 HB3 0.00 0.12 0.17 -0.04 1.79 2.05 1z4hA17 LYS 59 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 1z4hA17 LYS 59 HG3 0.00 -0.08 -0.20 -0.04 1.46 1.14 1z4hA17 LYS 59 HD2 0.01 0.10 -0.27 -0.04 1.69 1.49 1z4hA17 LYS 59 HD3 0.07 0.03 0.05 -0.04 1.68 1.78 1z4hA17 LYS 59 HE2 -0.04 0.03 0.03 -0.04 2.99 2.97 1z4hA17 LYS 59 HE3 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1z4hA17 LEU 60 H -0.06 0.42 -0.19 -0.55 8.37 7.99 1z4hA17 LEU 60 HA 0.01 0.10 0.53 -0.75 4.35 4.24 1z4hA17 LEU 60 HB2 -0.07 0.10 0.14 -0.04 1.64 1.76 1z4hA17 LEU 60 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.59 1z4hA17 LEU 60 HG 0.09 0.08 -0.03 -0.04 1.64 1.73 1z4hA17 LEU 60 HD13 0.34 -0.02 -0.09 -0.04 0.93 1.12 1z4hA17 LEU 60 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.86 1z4hA17 LEU 61 H -0.07 0.87 -0.01 -0.55 8.37 8.62 1z4hA17 LEU 61 HA -0.02 -0.15 0.46 -0.75 4.35 3.89 1z4hA17 LEU 61 HB2 -0.07 0.03 0.13 -0.04 1.64 1.69 1z4hA17 LEU 61 HB3 -0.05 0.12 0.17 -0.04 1.64 1.85 1z4hA17 LEU 61 HG -0.02 0.02 -0.13 -0.04 1.64 1.47 1z4hA17 LEU 61 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.87 1z4hA17 LEU 61 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1z4hA17 SER 62 H -0.03 0.53 -0.29 -0.55 8.46 8.13 1z4hA17 SER 62 HA -0.01 0.01 0.45 -0.75 4.49 4.18 1z4hA17 SER 62 HB2 -0.02 0.08 0.16 -0.04 3.95 4.13 1z4hA17 SER 62 HB3 -0.01 0.18 0.11 -0.04 3.93 4.17 1z4hA17 ARG 63 H -0.01 0.25 -0.65 -0.55 8.46 7.49 1z4hA17 ARG 63 HA 0.00 0.14 0.75 -0.75 4.34 4.47 1z4hA17 ARG 63 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 1z4hA17 ARG 63 HB3 0.01 -0.06 0.16 -0.04 1.80 1.87 1z4hA17 ARG 63 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.55 1z4hA17 ARG 63 HG3 -0.00 0.22 0.01 -0.04 1.67 1.85 1z4hA17 ARG 63 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 1z4hA17 ARG 63 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 1z4hA17 ALA 64 H -0.00 0.40 -0.60 -0.55 8.40 7.66 1z4hA17 ALA 64 HA 0.00 0.03 0.27 -0.75 4.34 3.89 1z4hA17 ALA 64 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 1z4hA17 ASN 65 H 0.01 0.47 -0.17 -0.55 8.53 8.30 1z4hA17 ASN 65 HA 0.04 0.15 0.76 -0.75 4.76 4.95 1z4hA17 ASN 65 HB2 0.04 0.04 -0.01 -0.04 2.88 2.91 1z4hA17 ASN 65 HB3 0.04 -0.14 -0.07 -0.04 2.79 2.59 1z4hA17 ASN 65 HD21 0.11 0.40 -0.29 -0.04 7.03 7.22 1z4hA17 ASN 65 HD22 0.20 -0.11 -0.16 -0.04 7.74 7.63 1z4hA17 GLY 66 H 0.01 0.04 -0.30 -0.55 8.43 7.63 1z4hA17 GLY 66 HA2 -0.01 0.03 0.12 -0.51 4.01 3.64 1z4hA17 GLY 66 HA3 0.02 0.26 0.56 -0.51 4.01 4.34