============================================================================= 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 -13.158 8.188 1.564 -99.200 -91.000 PHE 15 1.000 -5.284 6.420 -2.021 -99.200 -91.000 PHE 22 1.000 7.491 3.486 -9.186 -99.200 -91.000 PHE 26 1.000 6.785 0.325 -6.295 -99.200 -91.000 TYR 28 0.840 -0.048 -7.250 -6.000 -99.200 -91.000 HIS 43 0.900 -10.873 -12.528 -5.313 -99.200 -91.000 TRP 48 1.040 -2.276 -3.162 0.664 -99.200 -91.000 TRP6 48 1.020 -1.939 -4.820 -0.982 -99.200 -91.000 TYR 50 0.840 -2.243 6.263 4.282 -99.200 -91.000 HIS 53 0.900 -1.003 1.957 0.283 -99.200 -91.000 PHE 56 1.000 4.553 1.743 -0.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z4hA16 MET 1 HA 0.04 -0.01 0.12 -0.75 4.52 3.91 1z4hA16 MET 1 HB2 0.06 -0.03 0.06 -0.04 2.15 2.20 1z4hA16 MET 1 HB3 0.04 -0.01 0.09 -0.04 2.03 2.10 1z4hA16 MET 1 HG2 0.02 0.01 0.02 -0.04 2.63 2.65 1z4hA16 MET 1 HG3 0.03 0.00 0.03 -0.04 2.56 2.58 1z4hA16 MET 1 HE3 0.02 0.00 0.00 -0.04 2.10 2.09 1z4hA16 GLN 2 H 0.05 0.14 0.07 -0.55 8.47 8.19 1z4hA16 GLN 2 HA 0.09 0.02 0.42 -0.75 4.36 4.13 1z4hA16 GLN 2 HB2 0.04 -0.00 0.16 -0.04 2.15 2.31 1z4hA16 GLN 2 HB3 0.04 -0.02 -0.04 -0.04 2.02 1.96 1z4hA16 GLN 2 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 1z4hA16 GLN 2 HG3 0.05 -0.00 0.01 -0.04 2.39 2.40 1z4hA16 GLN 2 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1z4hA16 GLN 2 HE22 0.04 0.02 -0.04 -0.04 7.69 7.66 1z4hA16 HIS 3 H 0.12 0.20 0.15 -0.55 8.41 8.34 1z4hA16 HIS 3 HA -0.01 0.03 0.53 -0.75 4.63 4.43 1z4hA16 HIS 3 HB2 -0.02 0.11 -0.16 -0.04 3.26 3.16 1z4hA16 HIS 3 HB3 -0.05 -0.03 0.04 -0.04 3.20 3.13 1z4hA16 HIS 3 HD2 -0.13 -0.07 -0.22 -0.04 6.97 6.50 1z4hA16 HIS 3 HE1 -0.03 -0.05 0.03 -0.04 7.75 7.65 1z4hA16 GLU 4 H -0.33 0.13 0.12 -0.55 8.60 7.98 1z4hA16 GLU 4 HA -0.08 0.19 0.80 -0.75 4.29 4.45 1z4hA16 GLU 4 HB2 -0.14 0.00 0.02 -0.04 2.09 1.93 1z4hA16 GLU 4 HB3 -0.08 0.03 0.09 -0.04 1.99 1.99 1z4hA16 GLU 4 HG2 -0.05 -0.08 -0.08 -0.04 2.34 2.09 1z4hA16 GLU 4 HG3 -0.04 0.03 -0.03 -0.04 2.34 2.27 1z4hA16 LEU 5 H -0.16 0.25 0.18 -0.55 8.37 8.08 1z4hA16 LEU 5 HA -0.18 0.13 0.70 -0.75 4.35 4.25 1z4hA16 LEU 5 HB2 -0.11 -0.03 0.00 -0.04 1.64 1.46 1z4hA16 LEU 5 HB3 -0.10 0.10 -0.32 -0.04 1.64 1.28 1z4hA16 LEU 5 HG -0.36 -0.01 -0.23 -0.04 1.64 1.00 1z4hA16 LEU 5 HD13 -0.05 0.05 -0.35 -0.04 0.93 0.54 1z4hA16 LEU 5 HD23 -0.22 0.01 -0.16 -0.04 0.89 0.47 1z4hA16 GLN 6 H -0.12 0.16 0.07 -0.55 8.47 8.03 1z4hA16 GLN 6 HA -0.19 0.23 0.76 -0.75 4.36 4.41 1z4hA16 GLN 6 HB2 -0.05 0.02 0.12 -0.04 2.15 2.21 1z4hA16 GLN 6 HB3 -0.07 0.03 0.01 -0.04 2.02 1.95 1z4hA16 GLN 6 HG2 -0.05 -0.02 0.09 -0.04 2.40 2.37 1z4hA16 GLN 6 HG3 -0.03 -0.06 -0.10 -0.04 2.39 2.16 1z4hA16 GLN 6 HE21 -0.01 -0.11 0.02 -0.04 6.97 6.83 1z4hA16 GLN 6 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1z4hA16 PRO 7 HA 0.42 0.03 0.22 -0.51 4.44 4.60 1z4hA16 PRO 7 HB2 0.07 0.01 0.03 -0.04 2.28 2.36 1z4hA16 PRO 7 HB3 0.15 0.03 0.05 -0.04 2.02 2.21 1z4hA16 PRO 7 HG2 0.05 0.07 0.07 -0.04 2.03 2.19 1z4hA16 PRO 7 HG3 0.13 0.08 0.07 -0.04 2.03 2.27 1z4hA16 PRO 7 HD2 -0.01 0.11 0.19 -0.04 3.68 3.92 1z4hA16 PRO 7 HD3 -0.04 0.19 0.17 -0.04 3.65 3.93 1z4hA16 ASP 8 H 0.03 0.12 -0.40 -0.55 8.40 7.60 1z4hA16 ASP 8 HA 0.06 0.04 1.00 -0.75 4.63 4.98 1z4hA16 ASP 8 HB2 0.02 0.04 0.04 -0.04 2.71 2.77 1z4hA16 ASP 8 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 1z4hA16 SER 9 H 0.06 0.19 0.25 -0.55 8.46 8.41 1z4hA16 SER 9 HA 0.01 0.08 0.38 -0.75 4.49 4.20 1z4hA16 SER 9 HB2 -0.02 0.19 0.02 -0.04 3.95 4.09 1z4hA16 SER 9 HB3 -0.03 0.04 -0.20 -0.04 3.93 3.69 1z4hA16 LEU 10 H 0.01 0.20 0.12 -0.55 8.37 8.15 1z4hA16 LEU 10 HA 0.05 0.31 0.90 -0.75 4.35 4.84 1z4hA16 LEU 10 HB2 0.02 -0.00 0.02 -0.04 1.64 1.63 1z4hA16 LEU 10 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 1z4hA16 LEU 10 HG -0.01 -0.05 0.18 -0.04 1.64 1.71 1z4hA16 LEU 10 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1z4hA16 LEU 10 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1z4hA16 VAL 11 H 0.08 0.89 0.38 -0.55 8.24 9.05 1z4hA16 VAL 11 HA -0.22 0.22 0.86 -0.75 4.13 4.24 1z4hA16 VAL 11 HB 0.28 -0.02 0.01 -0.04 2.12 2.36 1z4hA16 VAL 11 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 1z4hA16 VAL 11 HG23 -0.18 0.05 -0.29 -0.04 0.95 0.48 1z4hA16 ASP 12 H 0.09 0.17 0.15 -0.55 8.40 8.26 1z4hA16 ASP 12 HA 0.18 0.27 0.84 -0.75 4.63 5.17 1z4hA16 ASP 12 HB2 0.07 0.18 0.04 -0.04 2.71 2.96 1z4hA16 ASP 12 HB3 0.17 -0.08 0.09 -0.04 2.70 2.84 1z4hA16 LEU 13 H 0.18 0.25 0.16 -0.55 8.37 8.42 1z4hA16 LEU 13 HA 0.09 0.12 0.43 -0.75 4.35 4.24 1z4hA16 LEU 13 HB2 0.19 0.02 0.14 -0.04 1.64 1.95 1z4hA16 LEU 13 HB3 0.13 0.00 0.14 -0.04 1.64 1.88 1z4hA16 LEU 13 HG 0.10 0.00 -0.15 -0.04 1.64 1.54 1z4hA16 LEU 13 HD13 0.18 0.00 0.03 -0.04 0.93 1.09 1z4hA16 LEU 13 HD23 0.14 0.01 -0.01 -0.04 0.89 0.99 1z4hA16 LYS 14 H 0.13 0.13 -0.05 -0.55 8.42 8.08 1z4hA16 LYS 14 HA 0.08 0.12 0.38 -0.75 4.32 4.15 1z4hA16 LYS 14 HB2 0.09 0.02 0.09 -0.04 1.87 2.03 1z4hA16 LYS 14 HB3 0.13 -0.00 0.02 -0.04 1.79 1.89 1z4hA16 LYS 14 HG2 0.08 0.02 -0.14 -0.04 1.46 1.38 1z4hA16 LYS 14 HG3 0.05 0.02 0.03 -0.04 1.46 1.53 1z4hA16 LYS 14 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.70 1z4hA16 LYS 14 HD3 0.08 0.02 -0.05 -0.04 1.68 1.69 1z4hA16 LYS 14 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 1z4hA16 LYS 14 HE3 0.04 0.00 -0.02 -0.04 2.99 2.96 1z4hA16 PHE 15 H 0.28 -0.06 -0.52 -0.55 8.34 7.49 1z4hA16 PHE 15 HA 0.09 0.15 0.43 -0.75 4.62 4.53 1z4hA16 PHE 15 HB2 0.11 -0.06 0.13 -0.04 3.15 3.29 1z4hA16 PHE 15 HB3 0.15 0.22 0.13 -0.04 3.06 3.53 1z4hA16 PHE 15 HD2 0.15 -0.01 -0.06 -0.04 7.28 7.33 1z4hA16 PHE 15 HE2 0.20 0.04 -0.03 -0.04 7.38 7.54 1z4hA16 PHE 15 HZ 0.13 0.03 -0.02 -0.04 7.32 7.42 1z4hA16 ILE 16 H 0.25 0.44 -0.16 -0.55 8.25 8.24 1z4hA16 ILE 16 HA 0.08 0.05 0.43 -0.75 4.18 3.98 1z4hA16 ILE 16 HB -0.06 0.11 0.03 -0.04 1.89 1.93 1z4hA16 ILE 16 HG12 0.32 -0.04 -0.06 -0.04 1.49 1.67 1z4hA16 ILE 16 HG13 0.14 0.26 0.18 -0.04 1.21 1.75 1z4hA16 ILE 16 HG23 -0.44 -0.02 -0.06 -0.04 0.93 0.38 1z4hA16 ILE 16 HD13 -0.56 -0.03 -0.10 -0.04 0.88 0.15 1z4hA16 MET 17 H 0.04 0.33 -0.36 -0.55 8.47 7.94 1z4hA16 MET 17 HA 0.02 -0.02 0.50 -0.75 4.52 4.27 1z4hA16 MET 17 HB2 0.02 0.21 0.15 -0.04 2.15 2.49 1z4hA16 MET 17 HB3 -0.01 0.02 -0.00 -0.04 2.03 2.00 1z4hA16 MET 17 HG2 0.03 0.19 0.10 -0.04 2.63 2.91 1z4hA16 MET 17 HG3 0.04 0.10 0.04 -0.04 2.56 2.71 1z4hA16 MET 17 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 1z4hA16 ALA 18 H -0.04 0.38 -0.18 -0.55 8.40 8.02 1z4hA16 ALA 18 HA -0.08 0.09 0.49 -0.75 4.34 4.08 1z4hA16 ALA 18 HB3 -0.14 0.00 0.08 -0.04 1.41 1.32 1z4hA16 ASP 19 H -0.14 0.30 -0.33 -0.55 8.40 7.68 1z4hA16 ASP 19 HA -0.13 0.01 0.33 -0.75 4.63 4.08 1z4hA16 ASP 19 HB2 -0.07 -0.01 0.09 -0.04 2.71 2.68 1z4hA16 ASP 19 HB3 0.08 0.09 0.10 -0.04 2.70 2.93 1z4hA16 THR 20 H 0.02 0.21 -0.41 -0.55 8.28 7.55 1z4hA16 THR 20 HA 0.04 0.22 0.88 -0.75 4.39 4.78 1z4hA16 THR 20 HB 0.33 0.01 -0.01 -0.04 4.32 4.62 1z4hA16 THR 20 HG23 0.45 -0.01 -0.15 -0.04 1.22 1.48 1z4hA16 GLY 21 H -0.05 -0.18 0.26 -0.55 8.43 7.91 1z4hA16 GLY 21 HA2 -0.20 0.17 0.38 -0.51 4.01 3.85 1z4hA16 GLY 21 HA3 -0.43 0.14 0.76 -0.51 4.01 3.97 1z4hA16 PHE 22 H -0.05 -0.12 0.24 -0.55 8.34 7.86 1z4hA16 PHE 22 HA -0.17 0.25 0.79 -0.75 4.62 4.74 1z4hA16 PHE 22 HB2 -0.61 -0.00 0.03 -0.04 3.15 2.53 1z4hA16 PHE 22 HB3 -0.38 -0.16 0.17 -0.04 3.06 2.64 1z4hA16 PHE 22 HD2 -0.51 -0.06 -0.03 -0.04 7.28 6.64 1z4hA16 PHE 22 HE2 -0.22 0.06 -0.07 -0.04 7.38 7.11 1z4hA16 PHE 22 HZ -0.18 0.09 -0.05 -0.04 7.32 7.14 1z4hA16 GLY 23 H 0.15 0.11 0.16 -0.55 8.43 8.30 1z4hA16 GLY 23 HA2 0.04 0.27 0.77 -0.51 4.01 4.58 1z4hA16 GLY 23 HA3 0.04 0.04 0.35 -0.51 4.01 3.93 1z4hA16 LYS 24 H -0.01 0.22 0.14 -0.55 8.42 8.22 1z4hA16 LYS 24 HA -0.02 0.08 0.29 -0.75 4.32 3.92 1z4hA16 LYS 24 HB2 -0.45 0.07 0.00 -0.04 1.87 1.45 1z4hA16 LYS 24 HB3 -0.04 0.04 0.12 -0.04 1.79 1.87 1z4hA16 LYS 24 HG2 -0.06 -0.06 0.16 -0.04 1.46 1.45 1z4hA16 LYS 24 HG3 -0.18 -0.00 0.07 -0.04 1.46 1.30 1z4hA16 LYS 24 HD2 -0.03 0.01 0.04 -0.04 1.69 1.66 1z4hA16 LYS 24 HD3 -0.05 0.04 0.04 -0.04 1.68 1.67 1z4hA16 LYS 24 HE2 -0.04 0.05 0.00 -0.04 2.99 2.96 1z4hA16 LYS 24 HE3 -0.13 -0.00 -0.00 -0.04 2.99 2.81 1z4hA16 THR 25 H -0.11 0.10 -0.16 -0.55 8.28 7.56 1z4hA16 THR 25 HA -0.26 0.09 0.27 -0.75 4.39 3.73 1z4hA16 THR 25 HB -0.10 0.03 0.09 -0.04 4.32 4.30 1z4hA16 THR 25 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 1z4hA16 PHE 26 H 0.10 0.12 -0.24 -0.55 8.34 7.77 1z4hA16 PHE 26 HA -0.13 0.08 0.40 -0.75 4.62 4.22 1z4hA16 PHE 26 HB2 -0.18 0.02 0.09 -0.04 3.15 3.04 1z4hA16 PHE 26 HB3 -0.06 0.10 0.12 -0.04 3.06 3.19 1z4hA16 PHE 26 HD2 -0.23 0.01 -0.09 -0.04 7.28 6.92 1z4hA16 PHE 26 HE2 -0.16 0.04 -0.08 -0.04 7.38 7.13 1z4hA16 PHE 26 HZ 0.10 0.08 -0.09 -0.04 7.32 7.36 1z4hA16 ILE 27 H 0.04 0.35 -0.24 -0.55 8.25 7.85 1z4hA16 ILE 27 HA -0.70 0.04 0.25 -0.75 4.18 3.01 1z4hA16 ILE 27 HB 0.07 0.14 0.16 -0.04 1.89 2.21 1z4hA16 ILE 27 HG12 -0.07 0.01 -0.14 -0.04 1.49 1.24 1z4hA16 ILE 27 HG13 0.14 0.20 -0.16 -0.04 1.21 1.35 1z4hA16 ILE 27 HG23 -0.66 -0.02 -0.14 -0.04 0.93 0.07 1z4hA16 ILE 27 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 1z4hA16 TYR 28 H 0.18 0.56 -0.07 -0.55 8.29 8.42 1z4hA16 TYR 28 HA -0.03 -0.01 0.26 -0.75 4.56 4.03 1z4hA16 TYR 28 HB2 -0.03 0.07 0.11 -0.04 3.06 3.17 1z4hA16 TYR 28 HB3 0.04 0.00 0.03 -0.04 2.98 3.01 1z4hA16 TYR 28 HD2 -0.04 -0.07 0.05 -0.04 7.15 7.05 1z4hA16 TYR 28 HE2 0.04 -0.08 0.02 -0.04 6.85 6.78 1z4hA16 ASP 29 H -0.06 0.42 -0.21 -0.55 8.40 8.00 1z4hA16 ASP 29 HA -0.03 0.04 0.50 -0.75 4.63 4.40 1z4hA16 ASP 29 HB2 -0.05 -0.02 0.11 -0.04 2.71 2.71 1z4hA16 ASP 29 HB3 -0.14 0.08 0.18 -0.04 2.70 2.76 1z4hA16 ARG 30 H -0.43 0.67 0.01 -0.55 8.46 8.15 1z4hA16 ARG 30 HA -0.23 0.04 0.24 -0.75 4.34 3.63 1z4hA16 ARG 30 HB2 -1.08 0.05 0.11 -0.04 1.90 0.93 1z4hA16 ARG 30 HB3 -1.09 -0.03 0.05 -0.04 1.80 0.70 1z4hA16 ARG 30 HG2 -0.15 -0.03 -0.11 -0.04 1.67 1.34 1z4hA16 ARG 30 HG3 -0.04 -0.00 0.01 -0.04 1.67 1.60 1z4hA16 ARG 30 HD2 -0.15 -0.02 -0.03 -0.04 3.22 2.97 1z4hA16 ARG 30 HD3 0.09 0.02 -0.04 -0.04 3.22 3.25 1z4hA16 ILE 31 H -0.38 0.68 -0.18 -0.55 8.25 7.83 1z4hA16 ILE 31 HA -0.08 0.08 0.54 -0.75 4.18 3.96 1z4hA16 ILE 31 HB -0.27 0.15 0.07 -0.04 1.89 1.80 1z4hA16 ILE 31 HG12 -0.79 -0.10 -0.10 -0.04 1.49 0.46 1z4hA16 ILE 31 HG13 -0.49 0.03 -0.06 -0.04 1.21 0.65 1z4hA16 ILE 31 HG23 0.36 -0.01 -0.21 -0.04 0.93 1.03 1z4hA16 ILE 31 HD13 -1.60 -0.04 -0.04 -0.04 0.88 -0.83 1z4hA16 LYS 32 H -0.00 0.47 0.01 -0.55 8.42 8.34 1z4hA16 LYS 32 HA 0.08 -0.04 0.40 -0.75 4.32 4.01 1z4hA16 LYS 32 HB2 0.03 0.19 0.22 -0.04 1.87 2.27 1z4hA16 LYS 32 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 1z4hA16 LYS 32 HG2 0.13 -0.11 0.09 -0.04 1.46 1.53 1z4hA16 LYS 32 HG3 0.12 0.14 0.19 -0.04 1.46 1.86 1z4hA16 LYS 32 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 1z4hA16 LYS 32 HD3 0.01 -0.06 0.02 -0.04 1.68 1.62 1z4hA16 LYS 32 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 1z4hA16 LYS 32 HE3 0.04 0.04 0.00 -0.04 2.99 3.03 1z4hA16 SER 33 H -0.02 0.49 -0.19 -0.55 8.46 8.20 1z4hA16 SER 33 HA 0.00 0.03 0.47 -0.75 4.49 4.24 1z4hA16 SER 33 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 1z4hA16 SER 33 HB3 -0.03 0.08 -0.01 -0.04 3.93 3.93 1z4hA16 GLY 34 H 0.01 0.13 -0.71 -0.55 8.43 7.31 1z4hA16 GLY 34 HA2 0.03 0.03 0.38 -0.51 4.01 3.95 1z4hA16 GLY 34 HA3 0.07 -0.00 0.33 -0.51 4.01 3.90 1z4hA16 ASP 35 H 0.08 0.35 -0.02 -0.55 8.40 8.26 1z4hA16 ASP 35 HA 0.04 0.20 0.59 -0.75 4.63 4.70 1z4hA16 ASP 35 HB2 0.05 0.03 -0.20 -0.04 2.71 2.56 1z4hA16 ASP 35 HB3 0.08 -0.11 0.09 -0.04 2.70 2.71 1z4hA16 LEU 36 H 0.04 0.36 -0.08 -0.55 8.37 8.14 1z4hA16 LEU 36 HA 0.02 0.07 0.45 -0.75 4.35 4.14 1z4hA16 LEU 36 HB2 0.01 -0.03 -0.14 -0.04 1.64 1.44 1z4hA16 LEU 36 HB3 -0.00 0.00 0.03 -0.04 1.64 1.62 1z4hA16 LEU 36 HG 0.01 0.04 -0.00 -0.04 1.64 1.64 1z4hA16 LEU 36 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1z4hA16 LEU 36 HD23 0.01 0.04 0.07 -0.04 0.89 0.96 1z4hA16 PRO 37 HA 0.09 -0.11 0.32 -0.51 4.44 4.23 1z4hA16 PRO 37 HB2 -0.28 0.10 0.08 -0.04 2.28 2.14 1z4hA16 PRO 37 HB3 -0.25 -0.15 0.08 -0.04 2.02 1.66 1z4hA16 PRO 37 HG2 0.13 0.04 0.02 -0.04 2.03 2.19 1z4hA16 PRO 37 HG3 0.43 -0.01 -0.10 -0.04 2.03 2.32 1z4hA16 PRO 37 HD2 0.03 0.13 0.18 -0.04 3.68 3.98 1z4hA16 PRO 37 HD3 0.11 0.20 -0.03 -0.04 3.65 3.88 1z4hA16 LYS 38 H -0.00 0.04 0.24 -0.55 8.42 8.14 1z4hA16 LYS 38 HA -0.08 0.27 0.88 -0.75 4.32 4.64 1z4hA16 LYS 38 HB2 0.00 -0.16 0.13 -0.04 1.87 1.80 1z4hA16 LYS 38 HB3 -0.03 -0.00 0.15 -0.04 1.79 1.87 1z4hA16 LYS 38 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 1z4hA16 LYS 38 HG3 -0.02 0.09 0.09 -0.04 1.46 1.58 1z4hA16 LYS 38 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1z4hA16 LYS 38 HD3 0.03 -0.13 0.03 -0.04 1.68 1.57 1z4hA16 LYS 38 HE2 0.01 -0.10 0.00 -0.04 2.99 2.86 1z4hA16 LYS 38 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1z4hA16 ALA 39 H -0.22 -0.12 -0.01 -0.55 8.40 7.51 1z4hA16 ALA 39 HA -0.21 0.01 0.48 -0.75 4.34 3.87 1z4hA16 ALA 39 HB3 -1.00 0.01 0.14 -0.04 1.41 0.52 1z4hA16 LYS 40 H -0.22 0.55 0.23 -0.55 8.42 8.42 1z4hA16 LYS 40 HA -0.19 0.27 0.85 -0.75 4.32 4.50 1z4hA16 LYS 40 HB2 -0.09 -0.08 0.26 -0.04 1.87 1.91 1z4hA16 LYS 40 HB3 -0.10 0.03 0.06 -0.04 1.79 1.74 1z4hA16 LYS 40 HG2 -0.08 -0.07 0.02 -0.04 1.46 1.29 1z4hA16 LYS 40 HG3 -0.06 -0.00 0.00 -0.04 1.46 1.35 1z4hA16 LYS 40 HD2 -0.10 0.02 -0.08 -0.04 1.69 1.49 1z4hA16 LYS 40 HD3 -0.13 0.10 -0.53 -0.04 1.68 1.08 1z4hA16 LYS 40 HE2 -0.06 0.11 -0.00 -0.04 2.99 2.99 1z4hA16 LYS 40 HE3 -0.05 -0.10 -0.04 -0.04 2.99 2.76 1z4hA16 VAL 41 H -0.31 0.42 -0.12 -0.55 8.24 7.68 1z4hA16 VAL 41 HA -0.20 -0.04 0.54 -0.75 4.13 3.67 1z4hA16 VAL 41 HB -0.73 -0.05 -0.25 -0.04 2.12 1.05 1z4hA16 VAL 41 HG13 -0.39 0.07 -0.04 -0.04 0.97 0.57 1z4hA16 VAL 41 HG23 -0.18 -0.01 -0.44 -0.04 0.95 0.28 1z4hA16 ILE 42 H -0.13 0.10 0.05 -0.55 8.25 7.71 1z4hA16 ILE 42 HA -0.18 0.28 0.93 -0.75 4.18 4.46 1z4hA16 ILE 42 HB -0.19 0.04 -0.10 -0.04 1.89 1.59 1z4hA16 ILE 42 HG12 -0.31 0.00 -0.01 -0.04 1.49 1.13 1z4hA16 ILE 42 HG13 -0.72 0.00 -0.09 -0.04 1.21 0.37 1z4hA16 ILE 42 HG23 -0.31 0.01 0.03 -0.04 0.93 0.61 1z4hA16 ILE 42 HD13 -0.15 0.01 0.07 -0.04 0.88 0.77 1z4hA16 HIS 43 H -0.04 0.08 0.08 -0.55 8.41 7.99 1z4hA16 HIS 43 HA 0.03 0.29 0.93 -0.75 4.63 5.12 1z4hA16 HIS 43 HB2 0.04 0.11 0.23 -0.04 3.26 3.60 1z4hA16 HIS 43 HB3 0.05 0.01 0.24 -0.04 3.20 3.46 1z4hA16 HIS 43 HD2 0.02 0.05 0.03 -0.04 6.97 7.02 1z4hA16 HIS 43 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1z4hA16 GLY 44 H 0.03 0.22 -0.33 -0.55 8.43 7.80 1z4hA16 GLY 44 HA2 0.08 0.06 0.29 -0.51 4.01 3.93 1z4hA16 GLY 44 HA3 0.26 0.15 0.54 -0.51 4.01 4.45 1z4hA16 ARG 45 H 0.18 0.36 -1.13 -0.55 8.46 7.32 1z4hA16 ARG 45 HA 0.29 0.11 0.47 -0.75 4.34 4.45 1z4hA16 ARG 45 HB2 0.25 -0.10 0.07 -0.04 1.90 2.08 1z4hA16 ARG 45 HB3 0.33 0.07 -0.10 -0.04 1.80 2.06 1z4hA16 ARG 45 HG2 0.20 0.15 -0.01 -0.04 1.67 1.97 1z4hA16 ARG 45 HG3 0.17 0.02 -0.17 -0.04 1.67 1.64 1z4hA16 ARG 45 HD2 0.17 -0.01 -0.02 -0.04 3.22 3.32 1z4hA16 ARG 45 HD3 0.12 0.05 -0.01 -0.04 3.22 3.34 1z4hA16 ALA 46 H 0.22 0.12 -0.11 -0.55 8.40 8.08 1z4hA16 ALA 46 HA 0.10 0.09 0.36 -0.75 4.34 4.14 1z4hA16 ALA 46 HB3 -0.00 0.10 0.25 -0.04 1.41 1.72 1z4hA16 ARG 47 H -0.01 0.46 0.10 -0.55 8.46 8.45 1z4hA16 ARG 47 HA 0.11 0.22 0.89 -0.75 4.34 4.80 1z4hA16 ARG 47 HB2 0.01 -0.00 0.02 -0.04 1.90 1.89 1z4hA16 ARG 47 HB3 0.02 0.08 -0.04 -0.04 1.80 1.82 1z4hA16 ARG 47 HG2 -0.03 0.04 0.15 -0.04 1.67 1.79 1z4hA16 ARG 47 HG3 -0.05 -0.13 0.20 -0.04 1.67 1.64 1z4hA16 ARG 47 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.15 1z4hA16 ARG 47 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1z4hA16 TRP 48 H 0.26 0.71 0.27 -0.55 7.97 8.66 1z4hA16 TRP 48 HA 0.01 0.04 0.82 -0.75 4.62 4.74 1z4hA16 TRP 48 HB2 0.09 -0.04 -0.10 -0.04 3.23 3.15 1z4hA16 TRP 48 HB3 0.10 0.02 -0.14 -0.04 3.23 3.18 1z4hA16 TRP 48 HD1 0.15 0.21 0.03 -0.04 7.22 7.57 1z4hA16 TRP 48 HE1 0.05 0.02 -0.04 -0.04 10.20 10.18 1z4hA16 TRP 48 HE3 -0.01 -0.14 -0.17 -0.04 7.59 7.23 1z4hA16 TRP 48 HZ2 -0.15 0.04 -0.06 -0.04 7.44 7.22 1z4hA16 TRP 48 HZ3 -0.35 0.20 0.02 -0.04 7.13 6.96 1z4hA16 TRP 48 HH2 -0.57 0.06 -0.03 -0.04 7.19 6.61 1z4hA16 LEU 49 H 0.03 0.04 0.25 -0.55 8.37 8.14 1z4hA16 LEU 49 HA 0.10 0.49 0.98 -0.75 4.35 5.17 1z4hA16 LEU 49 HB2 0.07 -0.17 0.18 -0.04 1.64 1.68 1z4hA16 LEU 49 HB3 0.09 0.00 0.16 -0.04 1.64 1.86 1z4hA16 LEU 49 HG -0.05 -0.05 -0.14 -0.04 1.64 1.36 1z4hA16 LEU 49 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 1z4hA16 LEU 49 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 1z4hA16 TYR 50 H 0.18 0.44 0.31 -0.55 8.29 8.66 1z4hA16 TYR 50 HA -0.16 0.04 0.37 -0.75 4.56 4.04 1z4hA16 TYR 50 HB2 -0.01 0.03 -0.06 -0.04 3.06 2.98 1z4hA16 TYR 50 HB3 0.03 0.23 0.05 -0.04 2.98 3.25 1z4hA16 TYR 50 HD2 0.09 -0.05 -0.16 -0.04 7.15 6.98 1z4hA16 TYR 50 HE2 0.17 0.03 -0.08 -0.04 6.85 6.92 1z4hA16 ARG 51 H 0.18 0.29 0.00 -0.55 8.46 8.38 1z4hA16 ARG 51 HA 0.12 0.08 0.48 -0.75 4.34 4.26 1z4hA16 ARG 51 HB2 0.08 0.07 0.04 -0.04 1.90 2.05 1z4hA16 ARG 51 HB3 0.10 0.09 0.09 -0.04 1.80 2.04 1z4hA16 ARG 51 HG2 0.10 -0.09 0.05 -0.04 1.67 1.69 1z4hA16 ARG 51 HG3 0.11 0.01 -0.08 -0.04 1.67 1.66 1z4hA16 ARG 51 HD2 0.04 -0.03 0.03 -0.04 3.22 3.22 1z4hA16 ARG 51 HD3 0.05 0.09 -0.03 -0.04 3.22 3.30 1z4hA16 ASP 52 H 0.21 0.15 -0.29 -0.55 8.40 7.92 1z4hA16 ASP 52 HA 0.19 0.17 0.36 -0.75 4.63 4.60 1z4hA16 ASP 52 HB2 0.71 0.11 0.06 -0.04 2.71 3.55 1z4hA16 ASP 52 HB3 0.45 0.06 0.03 -0.04 2.70 3.20 1z4hA16 HIS 53 H 0.30 0.23 -0.36 -0.55 8.41 8.04 1z4hA16 HIS 53 HA 0.57 0.03 0.50 -0.75 4.63 4.98 1z4hA16 HIS 53 HB2 -0.35 0.23 0.17 -0.04 3.26 3.27 1z4hA16 HIS 53 HB3 -0.14 0.02 -0.02 -0.04 3.20 3.01 1z4hA16 HIS 53 HD2 0.07 -0.08 -0.13 -0.04 6.97 6.78 1z4hA16 HIS 53 HE1 0.19 -0.04 -0.13 -0.04 7.75 7.72 1z4hA16 CYS 54 H -0.03 0.47 -0.12 -0.55 8.50 8.26 1z4hA16 CYS 54 HA -0.13 0.03 0.33 -0.75 4.58 4.05 1z4hA16 CYS 54 HB2 0.01 -0.04 0.11 -0.04 2.97 3.01 1z4hA16 CYS 54 HB3 0.04 0.24 0.27 -0.04 2.97 3.47 1z4hA16 GLU 55 H 0.06 0.42 -0.21 -0.55 8.60 8.32 1z4hA16 GLU 55 HA 0.01 0.06 0.36 -0.75 4.29 3.96 1z4hA16 GLU 55 HB2 0.09 0.04 0.06 -0.04 2.09 2.23 1z4hA16 GLU 55 HB3 0.05 0.06 -0.09 -0.04 1.99 1.97 1z4hA16 GLU 55 HG2 0.06 0.11 0.06 -0.04 2.34 2.53 1z4hA16 GLU 55 HG3 0.05 0.04 -0.00 -0.04 2.34 2.38 1z4hA16 PHE 56 H 0.18 0.42 -0.13 -0.55 8.34 8.25 1z4hA16 PHE 56 HA -0.04 0.11 0.56 -0.75 4.62 4.49 1z4hA16 PHE 56 HB2 -0.12 0.15 -0.08 -0.04 3.15 3.06 1z4hA16 PHE 56 HB3 -0.07 0.18 0.21 -0.04 3.06 3.34 1z4hA16 PHE 56 HD2 -0.16 -0.03 -0.06 -0.04 7.28 6.98 1z4hA16 PHE 56 HE2 -0.19 -0.03 -0.09 -0.04 7.38 7.02 1z4hA16 PHE 56 HZ -0.02 0.02 -0.12 -0.04 7.32 7.16 1z4hA16 LYS 57 H -0.77 0.81 -0.05 -0.55 8.42 7.86 1z4hA16 LYS 57 HA -0.70 -0.00 0.40 -0.75 4.32 3.26 1z4hA16 LYS 57 HB2 -0.36 0.14 0.08 -0.04 1.87 1.69 1z4hA16 LYS 57 HB3 -0.29 -0.05 -0.01 -0.04 1.79 1.40 1z4hA16 LYS 57 HG2 -1.26 0.02 0.04 -0.04 1.46 0.22 1z4hA16 LYS 57 HG3 -0.34 -0.04 -0.05 -0.04 1.46 0.99 1z4hA16 LYS 57 HD2 -0.69 -0.07 -0.02 -0.04 1.69 0.87 1z4hA16 LYS 57 HD3 -0.34 -0.02 -0.10 -0.04 1.68 1.18 1z4hA16 LYS 57 HE2 -0.17 -0.08 0.01 -0.04 2.99 2.71 1z4hA16 LYS 57 HE3 -0.08 0.07 0.02 -0.04 2.99 2.96 1z4hA16 ASN 58 H -0.16 0.30 -0.61 -0.55 8.53 7.52 1z4hA16 ASN 58 HA -0.06 -0.02 0.35 -0.75 4.76 4.28 1z4hA16 ASN 58 HB2 -0.04 0.09 0.15 -0.04 2.88 3.05 1z4hA16 ASN 58 HB3 -0.03 0.34 0.29 -0.04 2.79 3.35 1z4hA16 ASN 58 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1z4hA16 ASN 58 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.63 1z4hA16 LYS 59 H -0.03 0.51 -0.07 -0.55 8.42 8.28 1z4hA16 LYS 59 HA -0.00 0.04 0.41 -0.75 4.32 4.00 1z4hA16 LYS 59 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1z4hA16 LYS 59 HB3 0.02 0.08 0.16 -0.04 1.79 2.01 1z4hA16 LYS 59 HG2 0.04 0.27 0.21 -0.04 1.46 1.93 1z4hA16 LYS 59 HG3 0.03 -0.06 -0.15 -0.04 1.46 1.24 1z4hA16 LYS 59 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1z4hA16 LYS 59 HD3 0.06 0.01 0.11 -0.04 1.68 1.82 1z4hA16 LYS 59 HE2 0.07 -0.02 0.07 -0.04 2.99 3.07 1z4hA16 LYS 59 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1z4hA16 LEU 60 H -0.02 0.48 -0.19 -0.55 8.37 8.09 1z4hA16 LEU 60 HA 0.03 0.06 0.38 -0.75 4.35 4.07 1z4hA16 LEU 60 HB2 -0.05 0.09 0.06 -0.04 1.64 1.70 1z4hA16 LEU 60 HB3 0.06 -0.01 -0.20 -0.04 1.64 1.45 1z4hA16 LEU 60 HG 0.15 0.08 -0.01 -0.04 1.64 1.82 1z4hA16 LEU 60 HD13 0.43 -0.01 -0.10 -0.04 0.93 1.21 1z4hA16 LEU 60 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.90 1z4hA16 LEU 61 H -0.06 0.76 -0.18 -0.55 8.37 8.34 1z4hA16 LEU 61 HA -0.02 -0.13 0.45 -0.75 4.35 3.90 1z4hA16 LEU 61 HB2 -0.06 0.08 0.11 -0.04 1.64 1.72 1z4hA16 LEU 61 HB3 -0.04 0.14 0.19 -0.04 1.64 1.89 1z4hA16 LEU 61 HG -0.01 0.01 -0.14 -0.04 1.64 1.45 1z4hA16 LEU 61 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.89 1z4hA16 LEU 61 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1z4hA16 SER 62 H -0.02 0.63 -0.13 -0.55 8.46 8.39 1z4hA16 SER 62 HA -0.00 0.02 0.44 -0.75 4.49 4.20 1z4hA16 SER 62 HB2 -0.00 0.10 0.16 -0.04 3.95 4.17 1z4hA16 SER 62 HB3 -0.00 -0.07 0.08 -0.04 3.93 3.90 1z4hA16 ARG 63 H 0.00 0.45 -0.30 -0.55 8.46 8.05 1z4hA16 ARG 63 HA 0.01 0.08 0.54 -0.75 4.34 4.22 1z4hA16 ARG 63 HB2 0.02 0.02 0.10 -0.04 1.90 1.99 1z4hA16 ARG 63 HB3 0.01 -0.06 0.15 -0.04 1.80 1.86 1z4hA16 ARG 63 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.58 1z4hA16 ARG 63 HG3 0.01 0.21 0.06 -0.04 1.67 1.91 1z4hA16 ARG 63 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.13 1z4hA16 ARG 63 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.12 1z4hA16 ALA 64 H 0.00 0.28 -0.93 -0.55 8.40 7.20 1z4hA16 ALA 64 HA 0.01 0.02 0.33 -0.75 4.34 3.94 1z4hA16 ALA 64 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1z4hA16 ASN 65 H 0.02 0.72 -0.11 -0.55 8.53 8.61 1z4hA16 ASN 65 HA 0.04 0.21 0.86 -0.75 4.76 5.10 1z4hA16 ASN 65 HB2 0.03 0.08 -0.10 -0.04 2.88 2.86 1z4hA16 ASN 65 HB3 0.06 -0.07 -0.00 -0.04 2.79 2.73 1z4hA16 ASN 65 HD21 0.07 -0.08 0.04 -0.04 7.03 7.03 1z4hA16 ASN 65 HD22 0.05 0.11 0.12 -0.04 7.74 7.98 1z4hA16 GLY 66 H 0.02 0.06 -0.28 -0.55 8.43 7.69 1z4hA16 GLY 66 HA2 0.04 0.26 0.64 -0.51 4.01 4.44 1z4hA16 GLY 66 HA3 0.01 0.02 0.03 -0.51 4.01 3.56