============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 16 1.000 24.865 27.198 27.037 -99.200 -91.000 PHE 29 1.000 16.310 13.022 36.273 -99.200 -91.000 PHE 63 1.000 22.981 6.758 24.671 -99.200 -91.000 TRP 70 1.040 17.528 -0.642 24.855 -99.200 -91.000 TRP6 70 1.020 17.425 1.067 26.470 -99.200 -91.000 TYR 98 0.840 25.047 15.451 14.404 -99.200 -91.000 PHE 103 1.000 24.551 24.110 21.894 -99.200 -91.000 HIS 119 0.900 9.479 11.335 19.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zh4A1 MET 1 HA 0.03 -0.04 0.08 -0.75 4.52 3.84 1zh4A1 THR 2 H 0.00 0.21 0.11 -0.55 8.28 8.05 1zh4A1 THR 2 HA 0.02 0.09 0.76 -0.75 4.39 4.50 1zh4A1 THR 2 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 1zh4A1 THR 2 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.99 1zh4A1 ASN 3 H 0.04 0.16 0.21 -0.55 8.53 8.39 1zh4A1 ASN 3 HA -0.00 0.30 0.98 -0.75 4.76 5.28 1zh4A1 ASN 3 HB2 0.12 -0.08 0.26 -0.04 2.88 3.14 1zh4A1 ASN 3 HB3 0.28 -0.00 -0.08 -0.04 2.79 2.95 1zh4A1 ASN 3 HD21 0.11 -0.06 0.05 -0.04 7.03 7.10 1zh4A1 ASN 3 HD22 0.11 0.16 0.15 -0.04 7.74 8.12 1zh4A1 VAL 4 H -0.05 0.85 0.38 -0.55 8.24 8.87 1zh4A1 VAL 4 HA 0.01 0.25 1.05 -0.75 4.13 4.70 1zh4A1 VAL 4 HB -0.05 -0.08 0.02 -0.04 2.12 1.96 1zh4A1 VAL 4 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1zh4A1 VAL 4 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 1zh4A1 LEU 5 H 0.04 0.67 0.34 -0.55 8.37 8.87 1zh4A1 LEU 5 HA 0.13 0.26 1.04 -0.75 4.35 5.03 1zh4A1 LEU 5 HB2 0.13 0.06 -0.06 -0.04 1.64 1.73 1zh4A1 LEU 5 HB3 0.07 -0.02 0.15 -0.04 1.64 1.79 1zh4A1 LEU 5 HG 0.07 -0.10 -0.42 -0.04 1.64 1.15 1zh4A1 LEU 5 HD13 0.14 0.09 -0.14 -0.04 0.93 0.97 1zh4A1 LEU 5 HD23 0.16 0.01 -0.19 -0.04 0.89 0.82 1zh4A1 ILE 6 H 0.05 0.72 0.28 -0.55 8.25 8.74 1zh4A1 ILE 6 HA -0.04 0.23 0.98 -0.75 4.18 4.60 1zh4A1 ILE 6 HB 0.01 -0.00 0.14 -0.04 1.89 1.99 1zh4A1 ILE 6 HG12 -0.03 -0.02 -0.11 -0.04 1.49 1.29 1zh4A1 ILE 6 HG13 -0.02 -0.01 -0.37 -0.04 1.21 0.77 1zh4A1 ILE 6 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.69 1zh4A1 ILE 6 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 1zh4A1 VAL 7 H -0.10 0.63 0.25 -0.55 8.24 8.47 1zh4A1 VAL 7 HA -0.02 0.33 1.09 -0.75 4.13 4.78 1zh4A1 VAL 7 HB -0.01 -0.01 -0.02 -0.04 2.12 2.05 1zh4A1 VAL 7 HG13 -0.10 0.04 -0.18 -0.04 0.97 0.69 1zh4A1 VAL 7 HG23 -0.25 -0.05 -0.12 -0.04 0.95 0.49 1zh4A1 GLU 8 H -0.02 0.75 0.19 -0.55 8.60 8.98 1zh4A1 GLU 8 HA -0.04 -0.00 0.79 -0.75 4.29 4.28 1zh4A1 GLU 8 HB2 -0.04 0.06 -0.20 -0.04 2.09 1.87 1zh4A1 GLU 8 HB3 -0.01 0.04 -0.15 -0.04 1.99 1.83 1zh4A1 GLU 8 HG2 0.02 -0.03 -0.12 -0.04 2.34 2.17 1zh4A1 GLU 8 HG3 0.01 0.13 -0.29 -0.04 2.34 2.15 1zh4A1 ASP 9 H -0.01 0.11 0.16 -0.55 8.40 8.11 1zh4A1 ASP 9 HA 0.01 0.18 0.63 -0.75 4.63 4.70 1zh4A1 ASP 9 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 1zh4A1 ASP 9 HB3 0.00 0.06 0.17 -0.04 2.70 2.90 1zh4A1 GLU 10 H 0.01 0.04 0.04 -0.55 8.60 8.14 1zh4A1 GLU 10 HA 0.01 0.17 0.79 -0.75 4.29 4.50 1zh4A1 GLU 10 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 1zh4A1 GLU 10 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1zh4A1 GLU 10 HG2 0.01 0.08 0.05 -0.04 2.34 2.44 1zh4A1 GLU 10 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1zh4A1 GLN 11 H 0.02 0.21 0.19 -0.55 8.47 8.35 1zh4A1 GLN 11 HA 0.03 0.15 0.22 -0.75 4.36 3.99 1zh4A1 GLN 11 HB2 0.02 0.10 0.13 -0.04 2.15 2.35 1zh4A1 GLN 11 HB3 0.02 -0.03 0.13 -0.04 2.02 2.10 1zh4A1 GLN 11 HG2 0.03 -0.08 -0.05 -0.04 2.40 2.26 1zh4A1 GLN 11 HG3 0.02 0.06 0.00 -0.04 2.39 2.44 1zh4A1 GLN 11 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 1zh4A1 GLN 11 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1zh4A1 ALA 12 H 0.02 0.10 -0.09 -0.55 8.40 7.88 1zh4A1 ALA 12 HA 0.04 0.10 0.25 -0.75 4.34 3.97 1zh4A1 ALA 12 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1zh4A1 ILE 13 H 0.05 0.09 -0.32 -0.55 8.25 7.52 1zh4A1 ILE 13 HA 0.19 0.05 0.39 -0.75 4.18 4.06 1zh4A1 ILE 13 HB 0.07 0.11 0.05 -0.04 1.89 2.08 1zh4A1 ILE 13 HG12 0.13 0.03 -0.00 -0.04 1.49 1.61 1zh4A1 ILE 13 HG13 0.05 -0.09 0.00 -0.04 1.21 1.13 1zh4A1 ILE 13 HG23 0.18 0.01 -0.13 -0.04 0.93 0.94 1zh4A1 ILE 13 HD13 0.04 -0.01 0.02 -0.04 0.88 0.90 1zh4A1 ARG 14 H 0.06 0.37 -0.23 -0.55 8.46 8.12 1zh4A1 ARG 14 HA 0.05 -0.01 0.24 -0.75 4.34 3.87 1zh4A1 ARG 14 HB2 0.04 0.13 0.16 -0.04 1.90 2.19 1zh4A1 ARG 14 HB3 0.03 -0.02 -0.02 -0.04 1.80 1.75 1zh4A1 ARG 14 HG2 0.02 -0.08 -0.04 -0.04 1.67 1.52 1zh4A1 ARG 14 HG3 0.03 0.07 -0.11 -0.04 1.67 1.62 1zh4A1 ARG 14 HD2 0.02 -0.07 0.01 -0.04 3.22 3.15 1zh4A1 ARG 14 HD3 0.02 0.28 0.01 -0.04 3.22 3.49 1zh4A1 ARG 15 H 0.08 0.46 -0.15 -0.55 8.46 8.29 1zh4A1 ARG 15 HA 0.03 0.10 0.57 -0.75 4.34 4.29 1zh4A1 ARG 15 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 1zh4A1 ARG 15 HB3 0.04 -0.00 0.00 -0.04 1.80 1.80 1zh4A1 ARG 15 HG2 0.05 -0.06 -0.06 -0.04 1.67 1.55 1zh4A1 ARG 15 HG3 0.09 0.10 -0.21 -0.04 1.67 1.61 1zh4A1 ARG 15 HD2 0.04 -0.02 -0.06 -0.04 3.22 3.14 1zh4A1 ARG 15 HD3 0.06 0.00 -0.14 -0.04 3.22 3.10 1zh4A1 PHE 16 H 0.22 0.48 -0.18 -0.55 8.34 8.30 1zh4A1 PHE 16 HA 0.00 0.04 0.56 -0.75 4.62 4.47 1zh4A1 PHE 16 HB2 0.01 0.02 0.10 -0.04 3.15 3.24 1zh4A1 PHE 16 HB3 0.04 0.14 0.23 -0.04 3.06 3.43 1zh4A1 PHE 16 HD2 0.05 0.02 0.00 -0.04 7.28 7.31 1zh4A1 PHE 16 HE2 -0.27 -0.00 -0.03 -0.04 7.38 7.03 1zh4A1 PHE 16 HZ -0.18 -0.08 0.02 -0.04 7.32 7.04 1zh4A1 LEU 17 H 0.11 0.63 -0.08 -0.55 8.37 8.48 1zh4A1 LEU 17 HA -0.18 -0.01 0.41 -0.75 4.35 3.82 1zh4A1 LEU 17 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 1zh4A1 LEU 17 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.48 1zh4A1 LEU 17 HG 0.17 0.20 0.04 -0.04 1.64 2.01 1zh4A1 LEU 17 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1zh4A1 LEU 17 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.81 1zh4A1 ARG 18 H -0.01 0.60 -0.05 -0.55 8.46 8.44 1zh4A1 ARG 18 HA -0.06 -0.01 0.32 -0.75 4.34 3.84 1zh4A1 ARG 18 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 1zh4A1 ARG 18 HB3 -0.01 0.07 0.19 -0.04 1.80 2.01 1zh4A1 ARG 18 HG2 -0.01 0.01 -0.08 -0.04 1.67 1.55 1zh4A1 ARG 18 HG3 -0.04 -0.02 -0.26 -0.04 1.67 1.31 1zh4A1 ARG 18 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1zh4A1 ARG 18 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.15 1zh4A1 THR 19 H -0.04 0.52 -0.33 -0.55 8.28 7.89 1zh4A1 THR 19 HA -0.03 0.02 0.31 -0.75 4.39 3.93 1zh4A1 THR 19 HB -0.07 0.13 0.12 -0.04 4.32 4.47 1zh4A1 THR 19 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 1zh4A1 ALA 20 H -0.17 0.32 -0.31 -0.55 8.40 7.70 1zh4A1 ALA 20 HA -0.11 0.03 0.49 -0.75 4.34 3.99 1zh4A1 ALA 20 HB3 -0.24 -0.02 0.08 -0.04 1.41 1.19 1zh4A1 LEU 21 H -0.09 0.93 0.08 -0.55 8.37 8.74 1zh4A1 LEU 21 HA -0.06 0.03 0.31 -0.75 4.35 3.88 1zh4A1 LEU 21 HB2 -0.07 0.01 -0.07 -0.04 1.64 1.47 1zh4A1 LEU 21 HB3 -0.06 -0.00 -0.08 -0.04 1.64 1.45 1zh4A1 LEU 21 HG -0.08 0.20 -0.01 -0.04 1.64 1.71 1zh4A1 LEU 21 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1zh4A1 LEU 21 HD23 -0.06 -0.03 -0.21 -0.04 0.89 0.55 1zh4A1 GLU 22 H -0.07 0.64 -0.03 -0.55 8.60 8.59 1zh4A1 GLU 22 HA -0.06 0.17 0.57 -0.75 4.29 4.22 1zh4A1 GLU 22 HB2 -0.05 0.22 0.10 -0.04 2.09 2.32 1zh4A1 GLU 22 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.89 1zh4A1 GLU 22 HG2 -0.08 0.13 0.09 -0.04 2.34 2.45 1zh4A1 GLU 22 HG3 -0.08 -0.09 0.05 -0.04 2.34 2.18 1zh4A1 GLY 23 H -0.05 0.31 -0.54 -0.55 8.43 7.60 1zh4A1 GLY 23 HA2 -0.03 0.03 0.44 -0.51 4.01 3.94 1zh4A1 GLY 23 HA3 -0.04 0.07 0.31 -0.51 4.01 3.84 1zh4A1 ASP 24 H -0.04 0.28 -0.23 -0.55 8.40 7.86 1zh4A1 ASP 24 HA -0.02 0.14 0.80 -0.75 4.63 4.79 1zh4A1 ASP 24 HB2 -0.03 0.06 0.09 -0.04 2.71 2.78 1zh4A1 ASP 24 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.74 1zh4A1 GLY 25 H -0.03 0.30 -0.50 -0.55 8.43 7.65 1zh4A1 GLY 25 HA2 -0.03 0.07 0.29 -0.51 4.01 3.84 1zh4A1 GLY 25 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 1zh4A1 MET 26 H -0.04 0.23 -0.08 -0.55 8.47 8.03 1zh4A1 MET 26 HA -0.04 0.14 0.69 -0.75 4.52 4.56 1zh4A1 MET 26 HB2 -0.06 -0.01 -0.15 -0.04 2.15 1.89 1zh4A1 MET 26 HB3 -0.06 0.07 -0.04 -0.04 2.03 1.95 1zh4A1 MET 26 HG2 -0.03 0.01 -0.07 -0.04 2.63 2.50 1zh4A1 MET 26 HG3 -0.03 0.02 -0.15 -0.04 2.56 2.36 1zh4A1 MET 26 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.98 1zh4A1 ARG 27 H -0.07 0.80 0.29 -0.55 8.46 8.93 1zh4A1 ARG 27 HA -0.20 0.13 0.96 -0.75 4.34 4.47 1zh4A1 ARG 27 HB2 -0.09 0.05 -0.00 -0.04 1.90 1.82 1zh4A1 ARG 27 HB3 -0.41 -0.03 -0.05 -0.04 1.80 1.27 1zh4A1 ARG 27 HG2 -0.08 -0.05 0.00 -0.04 1.67 1.50 1zh4A1 ARG 27 HG3 -0.07 0.00 -0.15 -0.04 1.67 1.41 1zh4A1 ARG 27 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.09 1zh4A1 ARG 27 HD3 0.06 -0.03 -0.03 -0.04 3.22 3.17 1zh4A1 VAL 28 H -0.36 0.20 0.12 -0.55 8.24 7.66 1zh4A1 VAL 28 HA -0.24 0.33 1.09 -0.75 4.13 4.55 1zh4A1 VAL 28 HB -0.15 -0.02 0.04 -0.04 2.12 1.95 1zh4A1 VAL 28 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.63 1zh4A1 VAL 28 HG23 -0.11 0.01 -0.26 -0.04 0.95 0.55 1zh4A1 PHE 29 H -0.04 0.72 0.38 -0.55 8.34 8.84 1zh4A1 PHE 29 HA 0.01 0.11 0.93 -0.75 4.62 4.91 1zh4A1 PHE 29 HB2 0.02 0.01 0.07 -0.04 3.15 3.20 1zh4A1 PHE 29 HB3 0.02 0.01 0.00 -0.04 3.06 3.05 1zh4A1 PHE 29 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.16 1zh4A1 PHE 29 HE2 0.01 0.04 -0.09 -0.04 7.38 7.30 1zh4A1 PHE 29 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 1zh4A1 GLU 30 H 0.15 0.15 0.19 -0.55 8.60 8.55 1zh4A1 GLU 30 HA 0.06 0.25 0.83 -0.75 4.29 4.67 1zh4A1 GLU 30 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 1zh4A1 GLU 30 HB3 0.04 -0.00 0.05 -0.04 1.99 2.03 1zh4A1 GLU 30 HG2 0.02 0.02 -0.14 -0.04 2.34 2.20 1zh4A1 GLU 30 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 1zh4A1 ALA 31 H 0.04 0.63 0.43 -0.55 8.40 8.95 1zh4A1 ALA 31 HA 0.05 0.08 0.53 -0.75 4.34 4.25 1zh4A1 ALA 31 HB3 0.07 0.01 -0.07 -0.04 1.41 1.38 1zh4A1 GLU 32 H 0.03 0.15 0.08 -0.55 8.60 8.32 1zh4A1 GLU 32 HA 0.01 0.29 0.76 -0.75 4.29 4.60 1zh4A1 GLU 32 HB2 0.02 0.05 0.18 -0.04 2.09 2.29 1zh4A1 GLU 32 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 1zh4A1 GLU 32 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1zh4A1 GLU 32 HG3 0.02 -0.05 -0.25 -0.04 2.34 2.02 1zh4A1 THR 33 H 0.04 0.15 -0.09 -0.55 8.28 7.83 1zh4A1 THR 33 HA 0.03 0.18 0.83 -0.75 4.39 4.68 1zh4A1 THR 33 HB 0.04 -0.04 0.08 -0.04 4.32 4.36 1zh4A1 THR 33 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 1zh4A1 LEU 34 H 0.06 0.11 0.01 -0.55 8.37 8.01 1zh4A1 LEU 34 HA 0.20 0.15 0.41 -0.75 4.35 4.35 1zh4A1 LEU 34 HB2 0.10 0.04 -0.12 -0.04 1.64 1.62 1zh4A1 LEU 34 HB3 0.11 0.05 -0.07 -0.04 1.64 1.68 1zh4A1 LEU 34 HG 0.51 0.00 -0.05 -0.04 1.64 2.06 1zh4A1 LEU 34 HD13 0.14 -0.02 -0.39 -0.04 0.93 0.63 1zh4A1 LEU 34 HD23 0.14 0.02 -0.35 -0.04 0.89 0.66 1zh4A1 GLN 35 H 0.08 0.11 -0.07 -0.55 8.47 8.04 1zh4A1 GLN 35 HA 0.06 0.15 0.47 -0.75 4.36 4.29 1zh4A1 ARG 36 H 0.06 0.03 -0.20 -0.55 8.46 7.80 1zh4A1 ARG 36 HA 0.04 0.13 0.37 -0.75 4.34 4.12 1zh4A1 GLY 37 H 0.17 0.15 -1.23 -0.55 8.43 6.98 1zh4A1 GLY 37 HA2 0.20 0.09 0.56 -0.51 4.01 4.35 1zh4A1 GLY 37 HA3 0.38 0.05 0.25 -0.51 4.01 4.19 1zh4A1 LEU 38 H 0.26 0.59 0.22 -0.55 8.37 8.89 1zh4A1 LEU 38 HA -0.30 0.07 0.45 -0.75 4.35 3.82 1zh4A1 LEU 38 HB2 0.01 0.03 0.21 -0.04 1.64 1.84 1zh4A1 LEU 38 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 1zh4A1 LEU 38 HG -0.39 -0.05 0.07 -0.04 1.64 1.23 1zh4A1 LEU 38 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1zh4A1 LEU 38 HD23 -0.48 0.04 0.08 -0.04 0.89 0.50 1zh4A1 LEU 39 H 0.07 0.44 -0.29 -0.55 8.37 8.04 1zh4A1 LEU 39 HA -0.03 0.07 0.30 -0.75 4.35 3.94 1zh4A1 LEU 39 HB2 0.02 0.14 0.06 -0.04 1.64 1.82 1zh4A1 LEU 39 HB3 0.01 0.04 -0.12 -0.04 1.64 1.53 1zh4A1 LEU 39 HG -0.03 -0.02 -0.04 -0.04 1.64 1.50 1zh4A1 LEU 39 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1zh4A1 LEU 39 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 1zh4A1 GLU 40 H 0.09 0.26 -0.31 -0.55 8.60 8.09 1zh4A1 GLU 40 HA 0.01 -0.03 0.46 -0.75 4.29 3.98 1zh4A1 GLU 40 HB2 0.11 0.06 0.13 -0.04 2.09 2.35 1zh4A1 GLU 40 HB3 0.04 -0.04 0.01 -0.04 1.99 1.97 1zh4A1 GLU 40 HG2 0.04 -0.08 0.12 -0.04 2.34 2.38 1zh4A1 GLU 40 HG3 0.06 0.03 0.14 -0.04 2.34 2.54 1zh4A1 ALA 41 H 0.19 0.60 -0.20 -0.55 8.40 8.45 1zh4A1 ALA 41 HA 0.14 0.02 0.36 -0.75 4.34 4.11 1zh4A1 ALA 41 HB3 0.17 0.02 0.02 -0.04 1.41 1.59 1zh4A1 ALA 42 H 0.33 0.42 -0.17 -0.55 8.40 8.43 1zh4A1 ALA 42 HA 0.64 0.09 0.49 -0.75 4.34 4.80 1zh4A1 ALA 42 HB3 -0.59 -0.01 0.08 -0.04 1.41 0.85 1zh4A1 THR 43 H 0.06 0.23 -0.40 -0.55 8.28 7.63 1zh4A1 THR 43 HA -0.01 0.22 0.91 -0.75 4.39 4.75 1zh4A1 THR 43 HB -0.05 -0.05 -0.05 -0.04 4.32 4.14 1zh4A1 THR 43 HG23 -0.06 0.00 -0.10 -0.04 1.22 1.02 1zh4A1 ARG 44 H -0.03 0.44 0.20 -0.55 8.46 8.52 1zh4A1 ARG 44 HA -0.12 0.03 0.40 -0.75 4.34 3.90 1zh4A1 ARG 44 HB2 -0.06 0.07 -0.08 -0.04 1.90 1.79 1zh4A1 ARG 44 HB3 -0.31 -0.02 -0.01 -0.04 1.80 1.42 1zh4A1 ARG 44 HG2 -0.18 -0.07 0.05 -0.04 1.67 1.44 1zh4A1 ARG 44 HG3 -0.17 -0.07 0.03 -0.04 1.67 1.42 1zh4A1 ARG 44 HD2 -1.39 -0.02 -0.04 -0.04 3.22 1.72 1zh4A1 ARG 44 HD3 -0.68 0.04 -0.01 -0.04 3.22 2.53 1zh4A1 LYS 45 H 0.04 0.11 -0.65 -0.55 8.42 7.37 1zh4A1 LYS 45 HA 0.06 0.11 0.27 -0.75 4.32 4.01 1zh4A1 PRO 46 HA 0.10 0.12 0.64 -0.51 4.44 4.79 1zh4A1 PRO 46 HB2 0.08 0.09 -0.05 -0.04 2.28 2.36 1zh4A1 PRO 46 HB3 0.14 -0.05 -0.22 -0.04 2.02 1.84 1zh4A1 PRO 46 HG2 0.04 0.02 -0.21 -0.04 2.03 1.83 1zh4A1 PRO 46 HG3 0.08 -0.08 -0.13 -0.04 2.03 1.86 1zh4A1 PRO 46 HD2 0.06 0.14 0.14 -0.04 3.68 3.99 1zh4A1 PRO 46 HD3 0.08 0.08 -0.01 -0.04 3.65 3.75 1zh4A1 ASP 47 H 0.04 0.39 0.40 -0.55 8.40 8.68 1zh4A1 ASP 47 HA 0.01 0.16 0.71 -0.75 4.63 4.76 1zh4A1 ASP 47 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 1zh4A1 ASP 47 HB3 0.01 0.01 0.12 -0.04 2.70 2.79 1zh4A1 LEU 48 H 0.01 0.39 0.21 -0.55 8.37 8.44 1zh4A1 LEU 48 HA -0.07 0.27 0.27 -0.75 4.35 4.08 1zh4A1 LEU 48 HB2 -0.07 -0.01 0.06 -0.04 1.64 1.58 1zh4A1 LEU 48 HB3 -0.05 0.12 -0.19 -0.04 1.64 1.49 1zh4A1 LEU 48 HG -0.02 -0.09 -0.12 -0.04 1.64 1.36 1zh4A1 LEU 48 HD13 -0.05 -0.03 -0.35 -0.04 0.93 0.46 1zh4A1 LEU 48 HD23 -0.02 -0.00 -0.18 -0.04 0.89 0.65 1zh4A1 ILE 49 H -0.06 0.62 0.21 -0.55 8.25 8.48 1zh4A1 ILE 49 HA -0.02 0.21 1.04 -0.75 4.18 4.67 1zh4A1 ILE 49 HB -0.02 0.05 0.08 -0.04 1.89 1.96 1zh4A1 ILE 49 HG12 0.07 -0.04 -0.11 -0.04 1.49 1.38 1zh4A1 ILE 49 HG13 0.02 -0.02 -0.64 -0.04 1.21 0.52 1zh4A1 ILE 49 HG23 -0.05 -0.03 -0.30 -0.04 0.93 0.50 1zh4A1 ILE 49 HD13 0.08 0.02 -0.16 -0.04 0.88 0.79 1zh4A1 ILE 50 H -0.06 0.62 0.26 -0.55 8.25 8.52 1zh4A1 ILE 50 HA -0.12 0.32 0.98 -0.75 4.18 4.60 1zh4A1 ILE 50 HB -0.08 -0.06 0.15 -0.04 1.89 1.86 1zh4A1 ILE 50 HG12 -0.10 0.03 -0.10 -0.04 1.49 1.28 1zh4A1 ILE 50 HG13 -0.07 -0.01 -0.27 -0.04 1.21 0.81 1zh4A1 ILE 50 HG23 -0.15 -0.02 -0.17 -0.04 0.93 0.55 1zh4A1 ILE 50 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.62 1zh4A1 LEU 51 H -0.18 0.74 0.27 -0.55 8.37 8.65 1zh4A1 LEU 51 HA -0.28 0.13 0.91 -0.75 4.35 4.36 1zh4A1 LEU 51 HB2 -0.31 0.05 -0.18 -0.04 1.64 1.16 1zh4A1 LEU 51 HB3 -0.22 -0.05 -0.04 -0.04 1.64 1.29 1zh4A1 LEU 51 HG -0.27 0.19 -0.34 -0.04 1.64 1.18 1zh4A1 LEU 51 HD13 -0.96 -0.03 0.01 -0.04 0.93 -0.10 1zh4A1 LEU 51 HD23 -0.15 -0.00 -0.11 -0.04 0.89 0.59 1zh4A1 ASP 52 H -0.18 0.62 0.31 -0.55 8.40 8.61 1zh4A1 ASP 52 HA -0.15 0.28 0.75 -0.75 4.63 4.76 1zh4A1 ASP 52 HB2 -0.09 0.03 0.33 -0.04 2.71 2.94 1zh4A1 ASP 52 HB3 -0.10 0.03 0.11 -0.04 2.70 2.70 1zh4A1 LEU 53 H -0.09 -0.00 0.20 -0.55 8.37 7.93 1zh4A1 LEU 53 HA -0.06 0.19 1.02 -0.75 4.35 4.74 1zh4A1 LEU 53 HB2 -0.03 -0.10 0.17 -0.04 1.64 1.64 1zh4A1 LEU 53 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 1zh4A1 LEU 53 HG -0.13 0.08 -0.14 -0.04 1.64 1.41 1zh4A1 LEU 53 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 1zh4A1 LEU 53 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.76 1zh4A1 GLY 54 H -0.02 0.00 0.19 -0.55 8.43 8.05 1zh4A1 GLY 54 HA2 0.00 0.11 0.55 -0.51 4.01 4.17 1zh4A1 GLY 54 HA3 -0.00 0.01 0.42 -0.51 4.01 3.92 1zh4A1 LEU 55 H 0.01 0.34 0.31 -0.55 8.37 8.48 1zh4A1 LEU 55 HA 0.00 0.19 0.94 -0.75 4.35 4.73 1zh4A1 LEU 55 HB2 0.02 0.36 0.05 -0.04 1.64 2.03 1zh4A1 LEU 55 HB3 0.02 -0.20 0.02 -0.04 1.64 1.44 1zh4A1 LEU 55 HG -0.04 -0.12 -0.71 -0.04 1.64 0.74 1zh4A1 LEU 55 HD13 -0.04 0.00 -0.23 -0.04 0.93 0.62 1zh4A1 LEU 55 HD23 -0.03 0.02 -0.28 -0.04 0.89 0.56 1zh4A1 PRO 56 HA 0.01 0.13 0.47 -0.51 4.44 4.55 1zh4A1 PRO 56 HB2 0.02 0.05 0.05 -0.04 2.28 2.35 1zh4A1 PRO 56 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1zh4A1 PRO 56 HG2 0.02 -0.02 0.19 -0.04 2.03 2.18 1zh4A1 PRO 56 HG3 0.01 0.10 0.16 -0.04 2.03 2.26 1zh4A1 PRO 56 HD2 0.01 0.03 0.28 -0.04 3.68 3.97 1zh4A1 PRO 56 HD3 0.01 0.15 0.26 -0.04 3.65 4.03 1zh4A1 ASP 57 H 0.03 0.01 -0.08 -0.55 8.40 7.81 1zh4A1 ASP 57 HA 0.02 0.25 0.63 -0.75 4.63 4.78 1zh4A1 ASP 57 HB2 0.03 0.08 0.20 -0.04 2.71 2.98 1zh4A1 ASP 57 HB3 0.03 0.06 0.06 -0.04 2.70 2.81 1zh4A1 GLY 58 H 0.03 0.34 -0.60 -0.55 8.43 7.65 1zh4A1 GLY 58 HA2 0.03 0.05 0.27 -0.51 4.01 3.86 1zh4A1 GLY 58 HA3 0.04 0.22 0.85 -0.51 4.01 4.61 1zh4A1 ASP 59 H 0.04 0.16 0.15 -0.55 8.40 8.20 1zh4A1 ASP 59 HA 0.03 0.15 0.65 -0.75 4.63 4.71 1zh4A1 ASP 59 HB2 0.03 0.07 0.15 -0.04 2.71 2.92 1zh4A1 ASP 59 HB3 0.04 -0.01 0.16 -0.04 2.70 2.86 1zh4A1 GLY 60 H 0.01 0.59 0.37 -0.55 8.43 8.85 1zh4A1 GLY 60 HA2 0.06 0.06 0.50 -0.51 4.01 4.11 1zh4A1 GLY 60 HA3 -0.03 0.21 0.47 -0.51 4.01 4.15 1zh4A1 ILE 61 H 0.04 0.06 -0.21 -0.55 8.25 7.59 1zh4A1 ILE 61 HA 0.06 0.14 0.43 -0.75 4.18 4.05 1zh4A1 ILE 61 HB 0.05 -0.05 0.06 -0.04 1.89 1.90 1zh4A1 ILE 61 HG12 0.04 0.03 0.05 -0.04 1.49 1.57 1zh4A1 ILE 61 HG13 0.05 0.03 -0.01 -0.04 1.21 1.23 1zh4A1 ILE 61 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.70 1zh4A1 ILE 61 HD13 0.03 0.03 -0.11 -0.04 0.88 0.79 1zh4A1 GLU 62 H 0.08 0.44 -0.35 -0.55 8.60 8.23 1zh4A1 GLU 62 HA 0.05 0.15 0.69 -0.75 4.29 4.44 1zh4A1 GLU 62 HB2 0.06 0.07 0.12 -0.04 2.09 2.30 1zh4A1 GLU 62 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 1zh4A1 GLU 62 HG2 0.04 -0.06 -0.06 -0.04 2.34 2.22 1zh4A1 GLU 62 HG3 0.04 -0.01 0.02 -0.04 2.34 2.34 1zh4A1 PHE 63 H 0.21 0.16 -0.18 -0.55 8.34 7.98 1zh4A1 PHE 63 HA 0.04 0.01 0.40 -0.75 4.62 4.31 1zh4A1 PHE 63 HB2 0.01 -0.14 0.12 -0.04 3.15 3.10 1zh4A1 PHE 63 HB3 -0.01 0.29 0.20 -0.04 3.06 3.50 1zh4A1 PHE 63 HD2 -0.01 -0.01 -0.21 -0.04 7.28 7.01 1zh4A1 PHE 63 HE2 -0.01 -0.08 -0.16 -0.04 7.38 7.09 1zh4A1 PHE 63 HZ 0.02 0.08 -0.29 -0.04 7.32 7.09 1zh4A1 ILE 64 H 0.18 0.24 -0.30 -0.55 8.25 7.81 1zh4A1 ILE 64 HA 0.08 0.10 0.39 -0.75 4.18 3.99 1zh4A1 ILE 64 HB 0.06 0.00 0.06 -0.04 1.89 1.97 1zh4A1 ILE 64 HG12 0.07 0.04 -0.14 -0.04 1.49 1.42 1zh4A1 ILE 64 HG13 0.19 -0.08 -0.09 -0.04 1.21 1.19 1zh4A1 ILE 64 HG23 0.01 0.10 -0.45 -0.04 0.93 0.56 1zh4A1 ILE 64 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 1zh4A1 ARG 65 H 0.03 0.30 -0.03 -0.55 8.46 8.21 1zh4A1 ARG 65 HA -0.00 0.17 0.44 -0.75 4.34 4.19 1zh4A1 ARG 65 HB2 0.03 -0.05 0.16 -0.04 1.90 2.00 1zh4A1 ARG 65 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 1zh4A1 ARG 65 HG2 0.02 0.06 0.14 -0.04 1.67 1.85 1zh4A1 ARG 65 HG3 0.03 0.25 0.19 -0.04 1.67 2.10 1zh4A1 ARG 65 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 1zh4A1 ARG 65 HD3 0.02 0.03 0.03 -0.04 3.22 3.25 1zh4A1 ASP 66 H 0.00 0.36 -0.38 -0.55 8.40 7.83 1zh4A1 ASP 66 HA 0.07 0.03 0.47 -0.75 4.63 4.44 1zh4A1 ASP 66 HB2 0.03 0.16 0.12 -0.04 2.71 2.97 1zh4A1 ASP 66 HB3 -0.02 0.03 0.09 -0.04 2.70 2.76 1zh4A1 LEU 67 H -0.21 0.50 0.01 -0.55 8.37 8.12 1zh4A1 LEU 67 HA -1.28 -0.06 0.43 -0.75 4.35 2.69 1zh4A1 LEU 67 HB2 -0.49 0.02 0.17 -0.04 1.64 1.30 1zh4A1 LEU 67 HB3 -0.26 0.12 0.17 -0.04 1.64 1.63 1zh4A1 LEU 67 HG -0.70 -0.03 -0.11 -0.04 1.64 0.75 1zh4A1 LEU 67 HD13 -0.57 -0.03 -0.06 -0.04 0.93 0.23 1zh4A1 LEU 67 HD23 -0.11 0.01 -0.16 -0.04 0.89 0.59 1zh4A1 ARG 68 H -0.19 0.64 -0.22 -0.55 8.46 8.15 1zh4A1 ARG 68 HA -0.21 0.25 0.34 -0.75 4.34 3.97 1zh4A1 ARG 68 HB2 -0.07 0.09 0.11 -0.04 1.90 1.99 1zh4A1 ARG 68 HB3 -0.06 -0.08 0.15 -0.04 1.80 1.77 1zh4A1 ARG 68 HG2 -0.08 -0.04 0.01 -0.04 1.67 1.52 1zh4A1 ARG 68 HG3 -0.04 0.03 0.15 -0.04 1.67 1.77 1zh4A1 ARG 68 HD2 -0.06 -0.07 0.10 -0.04 3.22 3.15 1zh4A1 ARG 68 HD3 -0.13 0.10 0.01 -0.04 3.22 3.16 1zh4A1 GLN 69 H -0.20 0.41 -0.74 -0.55 8.47 7.40 1zh4A1 GLN 69 HA 0.03 0.05 0.56 -0.75 4.36 4.24 1zh4A1 GLN 69 HB2 0.23 0.36 0.15 -0.04 2.15 2.85 1zh4A1 GLN 69 HB3 0.20 -0.12 0.05 -0.04 2.02 2.11 1zh4A1 GLN 69 HG2 0.06 -0.09 0.06 -0.04 2.40 2.39 1zh4A1 GLN 69 HG3 0.03 0.13 0.04 -0.04 2.39 2.55 1zh4A1 GLN 69 HE21 0.05 -0.11 -0.01 -0.04 6.97 6.85 1zh4A1 GLN 69 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 1zh4A1 TRP 70 H -0.42 0.42 0.06 -0.55 7.97 7.48 1zh4A1 TRP 70 HA -0.01 0.11 0.63 -0.75 4.62 4.60 1zh4A1 TRP 70 HB2 -0.03 -0.04 0.13 -0.04 3.23 3.25 1zh4A1 TRP 70 HB3 -0.03 0.02 -0.03 -0.04 3.23 3.15 1zh4A1 TRP 70 HD1 -0.04 -0.01 -0.15 -0.04 7.22 6.98 1zh4A1 TRP 70 HE1 -0.10 -0.11 -0.28 -0.04 10.20 9.66 1zh4A1 TRP 70 HE3 -0.03 0.03 -0.16 -0.04 7.59 7.38 1zh4A1 TRP 70 HZ2 -0.19 -0.12 -0.04 -0.04 7.44 7.05 1zh4A1 TRP 70 HZ3 -0.04 0.10 -0.25 -0.04 7.13 6.89 1zh4A1 TRP 70 HH2 -0.10 0.03 -0.01 -0.04 7.19 7.07 1zh4A1 SER 71 H -0.54 0.61 0.31 -0.55 8.46 8.28 1zh4A1 SER 71 HA -0.07 0.16 0.78 -0.75 4.49 4.60 1zh4A1 SER 71 HB2 -0.51 0.04 -0.07 -0.04 3.95 3.37 1zh4A1 SER 71 HB3 -0.63 0.01 -0.00 -0.04 3.93 3.26 1zh4A1 ALA 72 H -0.06 0.15 0.11 -0.55 8.40 8.04 1zh4A1 ALA 72 HA -0.07 0.24 0.79 -0.75 4.34 4.55 1zh4A1 ALA 72 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1zh4A1 VAL 73 H -0.11 -0.04 -0.06 -0.55 8.24 7.48 1zh4A1 VAL 73 HA -0.12 0.15 0.43 -0.75 4.13 3.83 1zh4A1 VAL 73 HB -0.06 -0.00 0.07 -0.04 2.12 2.09 1zh4A1 VAL 73 HG13 -0.11 -0.03 -0.16 -0.04 0.97 0.63 1zh4A1 VAL 73 HG23 -0.06 0.04 -0.25 -0.04 0.95 0.64 1zh4A1 PRO 74 HA -0.30 0.06 0.49 -0.51 4.44 4.18 1zh4A1 PRO 74 HB2 -0.20 -0.12 -0.03 -0.04 2.28 1.89 1zh4A1 PRO 74 HB3 -0.72 0.06 0.15 -0.04 2.02 1.48 1zh4A1 PRO 74 HG2 -0.18 -0.10 0.30 -0.04 2.03 2.02 1zh4A1 PRO 74 HG3 -0.26 0.10 0.11 -0.04 2.03 1.93 1zh4A1 PRO 74 HD2 -0.20 0.14 0.27 -0.04 3.68 3.85 1zh4A1 PRO 74 HD3 -0.76 0.16 0.26 -0.04 3.65 3.27 1zh4A1 VAL 75 H -0.08 0.15 0.27 -0.55 8.24 8.04 1zh4A1 VAL 75 HA -0.07 0.27 1.14 -0.75 4.13 4.71 1zh4A1 VAL 75 HB -0.03 -0.09 0.20 -0.04 2.12 2.16 1zh4A1 VAL 75 HG13 -0.05 -0.04 -0.21 -0.04 0.97 0.62 1zh4A1 VAL 75 HG23 -0.03 0.09 -0.18 -0.04 0.95 0.78 1zh4A1 ILE 76 H -0.09 0.88 0.33 -0.55 8.25 8.83 1zh4A1 ILE 76 HA -0.07 0.17 1.04 -0.75 4.18 4.56 1zh4A1 ILE 76 HB -0.09 -0.00 0.07 -0.04 1.89 1.82 1zh4A1 ILE 76 HG12 -0.04 0.00 -0.22 -0.04 1.49 1.19 1zh4A1 ILE 76 HG13 -0.04 0.01 -0.16 -0.04 1.21 0.98 1zh4A1 ILE 76 HG23 -0.11 -0.04 -0.35 -0.04 0.93 0.40 1zh4A1 ILE 76 HD13 -0.06 -0.03 -0.35 -0.04 0.88 0.40 1zh4A1 VAL 77 H -0.15 0.62 0.24 -0.55 8.24 8.39 1zh4A1 VAL 77 HA -0.25 0.15 1.04 -0.75 4.13 4.31 1zh4A1 VAL 77 HB -0.35 0.11 0.04 -0.04 2.12 1.87 1zh4A1 VAL 77 HG13 -0.12 0.02 -0.05 -0.04 0.97 0.78 1zh4A1 VAL 77 HG23 -1.03 -0.02 -0.05 -0.04 0.95 -0.18 1zh4A1 LEU 78 H -0.27 0.50 0.01 -0.55 8.37 8.06 1zh4A1 LEU 78 HA -0.33 0.40 0.80 -0.75 4.35 4.47 1zh4A1 LEU 78 HB2 -0.25 -0.00 -0.08 -0.04 1.64 1.27 1zh4A1 LEU 78 HB3 -0.23 -0.11 0.01 -0.04 1.64 1.27 1zh4A1 LEU 78 HG -0.45 0.04 -0.15 -0.04 1.64 1.03 1zh4A1 LEU 78 HD13 -0.36 -0.02 -0.14 -0.04 0.93 0.37 1zh4A1 LEU 78 HD23 -1.04 0.02 -0.20 -0.04 0.89 -0.38 1zh4A1 SER 79 H -0.23 0.56 0.14 -0.55 8.46 8.39 1zh4A1 SER 79 HA -0.08 0.10 0.92 -0.75 4.49 4.68 1zh4A1 SER 79 HB2 -0.15 -0.02 -0.04 -0.04 3.95 3.70 1zh4A1 SER 79 HB3 -0.16 0.18 -0.03 -0.04 3.93 3.87 1zh4A1 ALA 80 H 0.01 0.10 0.22 -0.55 8.40 8.18 1zh4A1 ALA 80 HA 0.06 0.23 0.60 -0.75 4.34 4.47 1zh4A1 ALA 80 HB3 0.03 0.01 0.12 -0.04 1.41 1.54 1zh4A1 ARG 81 H 0.06 -0.06 -0.23 -0.55 8.46 7.67 1zh4A1 ARG 81 HA 0.05 0.06 0.47 -0.75 4.34 4.17 1zh4A1 ARG 81 HB2 0.15 -0.00 0.12 -0.04 1.90 2.13 1zh4A1 ARG 81 HB3 0.08 -0.01 0.07 -0.04 1.80 1.90 1zh4A1 ARG 81 HG2 0.04 0.08 0.04 -0.04 1.67 1.79 1zh4A1 ARG 81 HG3 0.04 -0.12 0.07 -0.04 1.67 1.62 1zh4A1 ARG 81 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 1zh4A1 ARG 81 HD3 0.04 0.05 0.01 -0.04 3.22 3.29 1zh4A1 SER 82 H 0.04 0.20 0.27 -0.55 8.46 8.43 1zh4A1 SER 82 HA 0.06 0.21 0.48 -0.75 4.49 4.48 1zh4A1 SER 82 HB2 0.05 0.19 0.12 -0.04 3.95 4.26 1zh4A1 SER 82 HB3 0.02 -0.05 0.17 -0.04 3.93 4.03 1zh4A1 GLU 83 H -0.01 0.12 -0.50 -0.55 8.60 7.67 1zh4A1 GLU 83 HA -0.03 0.20 0.58 -0.75 4.29 4.29 1zh4A1 GLU 83 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 1zh4A1 GLU 83 HB3 -0.02 -0.09 -0.04 -0.04 1.99 1.79 1zh4A1 GLU 83 HG2 0.00 -0.03 -0.08 -0.04 2.34 2.19 1zh4A1 GLU 83 HG3 0.00 0.04 -0.02 -0.04 2.34 2.33 1zh4A1 GLU 84 H -0.04 0.23 0.18 -0.55 8.60 8.42 1zh4A1 GLU 84 HA -0.10 0.13 0.35 -0.75 4.29 3.92 1zh4A1 GLU 84 HB2 -0.04 0.09 0.16 -0.04 2.09 2.25 1zh4A1 GLU 84 HB3 -0.03 -0.03 0.16 -0.04 1.99 2.04 1zh4A1 GLU 84 HG2 -0.04 -0.01 -0.18 -0.04 2.34 2.08 1zh4A1 GLU 84 HG3 -0.06 0.00 0.05 -0.04 2.34 2.29 1zh4A1 SER 85 H -0.04 0.12 -0.09 -0.55 8.46 7.92 1zh4A1 SER 85 HA -0.03 0.12 0.40 -0.75 4.49 4.22 1zh4A1 SER 85 HB2 -0.01 0.08 0.04 -0.04 3.95 4.01 1zh4A1 SER 85 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 1zh4A1 ASP 86 H -0.05 0.10 -0.46 -0.55 8.40 7.44 1zh4A1 ASP 86 HA 0.00 0.05 0.45 -0.75 4.63 4.38 1zh4A1 ASP 86 HB2 -0.03 -0.09 0.08 -0.04 2.71 2.63 1zh4A1 ASP 86 HB3 -0.00 0.13 -0.06 -0.04 2.70 2.73 1zh4A1 LYS 87 H -0.21 0.45 -0.17 -0.55 8.42 7.94 1zh4A1 LYS 87 HA -0.73 0.03 0.37 -0.75 4.32 3.24 1zh4A1 LYS 87 HB2 -0.24 0.12 0.15 -0.04 1.87 1.85 1zh4A1 LYS 87 HB3 -0.36 0.01 -0.04 -0.04 1.79 1.36 1zh4A1 LYS 87 HG2 -1.50 -0.03 -0.12 -0.04 1.46 -0.23 1zh4A1 LYS 87 HG3 -0.46 0.10 -0.14 -0.04 1.46 0.92 1zh4A1 LYS 87 HD2 -0.18 -0.04 -0.12 -0.04 1.69 1.31 1zh4A1 LYS 87 HD3 -0.24 0.03 -0.07 -0.04 1.68 1.36 1zh4A1 LYS 87 HE2 -0.12 -0.03 -0.15 -0.04 2.99 2.65 1zh4A1 LYS 87 HE3 -0.15 -0.02 -0.24 -0.04 2.99 2.54 1zh4A1 ILE 88 H -0.10 0.53 -0.01 -0.55 8.25 8.12 1zh4A1 ILE 88 HA -0.04 0.06 0.37 -0.75 4.18 3.82 1zh4A1 ILE 88 HB -0.04 -0.01 0.16 -0.04 1.89 1.97 1zh4A1 ILE 88 HG12 -0.03 0.02 0.02 -0.04 1.49 1.46 1zh4A1 ILE 88 HG13 -0.06 0.08 0.05 -0.04 1.21 1.24 1zh4A1 ILE 88 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 1zh4A1 ILE 88 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1zh4A1 ALA 89 H -0.02 0.50 -0.27 -0.55 8.40 8.07 1zh4A1 ALA 89 HA 0.01 0.05 0.34 -0.75 4.34 3.99 1zh4A1 ALA 89 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1zh4A1 ALA 90 H 0.06 0.45 -0.16 -0.55 8.40 8.21 1zh4A1 ALA 90 HA 0.07 -0.03 0.30 -0.75 4.34 3.93 1zh4A1 ALA 90 HB3 0.22 0.00 0.07 -0.04 1.41 1.67 1zh4A1 LEU 91 H 0.05 0.50 -0.27 -0.55 8.37 8.10 1zh4A1 LEU 91 HA 0.05 0.08 0.40 -0.75 4.35 4.13 1zh4A1 LEU 91 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 1zh4A1 LEU 91 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 1zh4A1 LEU 91 HG 0.03 0.12 -0.14 -0.04 1.64 1.62 1zh4A1 LEU 91 HD13 0.12 -0.04 -0.29 -0.04 0.93 0.68 1zh4A1 LEU 91 HD23 0.00 -0.03 -0.12 -0.04 0.89 0.71 1zh4A1 ASP 92 H 0.01 0.54 0.03 -0.55 8.40 8.43 1zh4A1 ASP 92 HA 0.01 0.03 0.45 -0.75 4.63 4.37 1zh4A1 ASP 92 HB2 0.01 0.13 0.16 -0.04 2.71 2.96 1zh4A1 ASP 92 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 1zh4A1 ALA 93 H 0.03 0.26 -0.54 -0.55 8.40 7.60 1zh4A1 ALA 93 HA 0.01 0.05 0.57 -0.75 4.34 4.22 1zh4A1 ALA 93 HB3 0.03 -0.03 0.09 -0.04 1.41 1.46 1zh4A1 GLY 94 H 0.02 0.50 -0.19 -0.55 8.43 8.21 1zh4A1 GLY 94 HA2 0.00 0.04 0.23 -0.51 4.01 3.77 1zh4A1 GLY 94 HA3 -0.01 0.15 0.85 -0.51 4.01 4.49 1zh4A1 ALA 95 H 0.02 0.26 0.22 -0.55 8.40 8.36 1zh4A1 ALA 95 HA -0.01 -0.00 0.61 -0.75 4.34 4.19 1zh4A1 ALA 95 HB3 0.04 -0.04 -0.05 -0.04 1.41 1.31 1zh4A1 ASP 96 H -0.01 0.53 0.45 -0.55 8.40 8.82 1zh4A1 ASP 96 HA 0.03 0.20 0.84 -0.75 4.63 4.94 1zh4A1 ASP 96 HB2 -0.01 -0.00 0.13 -0.04 2.71 2.79 1zh4A1 ASP 96 HB3 0.06 -0.03 0.08 -0.04 2.70 2.77 1zh4A1 ASP 97 H 0.01 0.36 0.33 -0.55 8.40 8.54 1zh4A1 ASP 97 HA 0.05 0.16 0.61 -0.75 4.63 4.70 1zh4A1 ASP 97 HB2 0.02 0.09 -0.34 -0.04 2.71 2.43 1zh4A1 ASP 97 HB3 -0.00 -0.07 -0.08 -0.04 2.70 2.50 1zh4A1 TYR 98 H 0.10 0.26 0.08 -0.55 8.29 8.18 1zh4A1 TYR 98 HA -0.05 0.20 0.86 -0.75 4.56 4.82 1zh4A1 TYR 98 HB2 -0.02 0.07 -0.38 -0.04 3.06 2.68 1zh4A1 TYR 98 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.92 1zh4A1 TYR 98 HD2 -0.02 0.01 -0.39 -0.04 7.15 6.71 1zh4A1 TYR 98 HE2 -0.02 0.02 -0.20 -0.04 6.85 6.61 1zh4A1 LEU 99 H -0.16 0.79 0.27 -0.55 8.37 8.72 1zh4A1 LEU 99 HA 0.11 0.14 0.92 -0.75 4.35 4.77 1zh4A1 LEU 99 HB2 -0.06 -0.02 -0.07 -0.04 1.64 1.45 1zh4A1 LEU 99 HB3 -0.19 -0.06 -0.00 -0.04 1.64 1.35 1zh4A1 LEU 99 HG 0.06 0.12 -0.13 -0.04 1.64 1.65 1zh4A1 LEU 99 HD13 0.08 -0.02 0.06 -0.04 0.93 1.01 1zh4A1 LEU 99 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 1zh4A1 SER 100 H 0.14 0.14 0.06 -0.55 8.46 8.25 1zh4A1 SER 100 HA 0.12 0.26 0.71 -0.75 4.49 4.83 1zh4A1 SER 100 HB2 0.11 0.12 -0.04 -0.04 3.95 4.09 1zh4A1 SER 100 HB3 0.17 -0.04 -0.03 -0.04 3.93 3.98 1zh4A1 LYS 101 H 0.07 0.29 -0.08 -0.55 8.42 8.15 1zh4A1 LYS 101 HA 0.32 0.00 0.43 -0.75 4.32 4.32 1zh4A1 LYS 101 HB2 0.09 -0.05 -0.07 -0.04 1.87 1.79 1zh4A1 LYS 101 HB3 0.18 -0.01 0.00 -0.04 1.79 1.92 1zh4A1 LYS 101 HG2 0.19 0.05 -0.19 -0.04 1.46 1.46 1zh4A1 LYS 101 HG3 0.01 -0.03 -0.36 -0.04 1.46 1.04 1zh4A1 LYS 101 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.62 1zh4A1 LYS 101 HD3 0.14 0.02 -0.07 -0.04 1.68 1.72 1zh4A1 LYS 101 HE2 -0.03 0.12 -0.19 -0.04 2.99 2.85 1zh4A1 LYS 101 HE3 -0.03 -0.20 -0.17 -0.04 2.99 2.55 1zh4A1 PRO 102 HA 0.14 -0.02 0.35 -0.51 4.44 4.40 1zh4A1 PRO 102 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 1zh4A1 PRO 102 HB3 -0.02 0.00 0.08 -0.04 2.02 2.05 1zh4A1 PRO 102 HG2 0.02 0.04 -0.00 -0.04 2.03 2.05 1zh4A1 PRO 102 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1zh4A1 PRO 102 HD2 0.05 0.13 0.24 -0.04 3.68 4.05 1zh4A1 PRO 102 HD3 0.04 0.07 0.22 -0.04 3.65 3.93 1zh4A1 PHE 103 H -0.14 0.23 0.18 -0.55 8.34 8.06 1zh4A1 PHE 103 HA 0.03 0.19 0.82 -0.75 4.62 4.91 1zh4A1 PHE 103 HB2 0.04 -0.01 -0.03 -0.04 3.15 3.11 1zh4A1 PHE 103 HB3 0.04 0.35 -0.32 -0.04 3.06 3.09 1zh4A1 PHE 103 HD2 0.05 0.02 -0.28 -0.04 7.28 7.02 1zh4A1 PHE 103 HE2 0.08 -0.02 -0.15 -0.04 7.38 7.25 1zh4A1 PHE 103 HZ 0.27 0.02 -0.12 -0.04 7.32 7.45 1zh4A1 GLY 104 H 0.15 0.19 0.14 -0.55 8.43 8.37 1zh4A1 GLY 104 HA2 -0.05 0.18 0.87 -0.51 4.01 4.50 1zh4A1 GLY 104 HA3 0.05 0.04 0.34 -0.51 4.01 3.93 1zh4A1 ILE 105 H 0.02 0.24 0.15 -0.55 8.25 8.12 1zh4A1 ILE 105 HA 0.24 0.09 0.30 -0.75 4.18 4.06 1zh4A1 ILE 105 HB -0.06 0.04 0.08 -0.04 1.89 1.92 1zh4A1 ILE 105 HG12 -0.36 0.09 -0.03 -0.04 1.49 1.15 1zh4A1 ILE 105 HG13 -0.09 0.02 -0.12 -0.04 1.21 0.98 1zh4A1 ILE 105 HG23 -0.02 0.02 0.01 -0.04 0.93 0.90 1zh4A1 ILE 105 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.71 1zh4A1 GLY 106 H 0.03 0.09 -0.10 -0.55 8.43 7.90 1zh4A1 GLY 106 HA2 0.01 0.14 0.38 -0.51 4.01 4.03 1zh4A1 GLY 106 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 1zh4A1 GLU 107 H 0.08 0.10 -0.41 -0.55 8.60 7.83 1zh4A1 GLU 107 HA 0.04 0.12 0.43 -0.75 4.29 4.13 1zh4A1 GLU 107 HB2 0.06 0.01 0.05 -0.04 2.09 2.16 1zh4A1 GLU 107 HB3 0.10 0.03 0.10 -0.04 1.99 2.18 1zh4A1 GLU 107 HG2 0.06 0.02 -0.31 -0.04 2.34 2.07 1zh4A1 GLU 107 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 1zh4A1 LEU 108 H 0.16 0.37 -0.11 -0.55 8.37 8.24 1zh4A1 LEU 108 HA 0.02 0.05 0.43 -0.75 4.35 4.09 1zh4A1 LEU 108 HB2 0.09 -0.03 -0.00 -0.04 1.64 1.65 1zh4A1 LEU 108 HB3 0.17 0.05 0.10 -0.04 1.64 1.92 1zh4A1 LEU 108 HG -0.02 0.04 -0.32 -0.04 1.64 1.29 1zh4A1 LEU 108 HD13 -0.14 -0.00 -0.10 -0.04 0.93 0.64 1zh4A1 LEU 108 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 1zh4A1 GLN 109 H 0.03 0.67 -0.20 -0.55 8.47 8.43 1zh4A1 GLN 109 HA -0.01 0.03 0.30 -0.75 4.36 3.93 1zh4A1 GLN 109 HB2 0.00 0.06 0.10 -0.04 2.15 2.27 1zh4A1 GLN 109 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 1zh4A1 GLN 109 HG2 -0.03 -0.01 -0.08 -0.04 2.40 2.23 1zh4A1 GLN 109 HG3 -0.01 0.10 -0.00 -0.04 2.39 2.44 1zh4A1 GLN 109 HE21 -0.05 0.04 -0.06 -0.04 6.97 6.86 1zh4A1 GLN 109 HE22 -0.05 0.03 -0.18 -0.04 7.69 7.44 1zh4A1 ALA 110 H 0.02 0.37 -0.26 -0.55 8.40 7.99 1zh4A1 ALA 110 HA 0.01 0.05 0.32 -0.75 4.34 3.96 1zh4A1 ALA 110 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1zh4A1 ARG 111 H 0.01 0.50 -0.15 -0.55 8.46 8.28 1zh4A1 ARG 111 HA 0.01 0.02 0.50 -0.75 4.34 4.12 1zh4A1 ARG 111 HB2 -0.00 0.10 0.08 -0.04 1.90 2.03 1zh4A1 ARG 111 HB3 0.00 -0.04 -0.04 -0.04 1.80 1.68 1zh4A1 ARG 111 HG2 0.02 -0.01 0.00 -0.04 1.67 1.64 1zh4A1 ARG 111 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 1zh4A1 ARG 111 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.05 1zh4A1 ARG 111 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.08 1zh4A1 LEU 112 H -0.01 0.54 -0.26 -0.55 8.37 8.09 1zh4A1 LEU 112 HA -0.02 0.01 0.47 -0.75 4.35 4.06 1zh4A1 LEU 112 HB2 -0.02 0.13 0.16 -0.04 1.64 1.87 1zh4A1 LEU 112 HB3 -0.02 0.03 -0.07 -0.04 1.64 1.54 1zh4A1 LEU 112 HG -0.03 -0.01 -0.08 -0.04 1.64 1.48 1zh4A1 LEU 112 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1zh4A1 LEU 112 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 1zh4A1 ARG 113 H 0.00 0.51 -0.19 -0.55 8.46 8.23 1zh4A1 ARG 113 HA 0.01 0.02 0.34 -0.75 4.34 3.94 1zh4A1 ARG 113 HB2 0.01 0.19 0.20 -0.04 1.90 2.25 1zh4A1 ARG 113 HB3 0.01 -0.05 0.01 -0.04 1.80 1.72 1zh4A1 ARG 113 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.62 1zh4A1 ARG 113 HG3 -0.00 0.17 0.06 -0.04 1.67 1.85 1zh4A1 ARG 113 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1zh4A1 ARG 113 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1zh4A1 VAL 114 H 0.01 0.37 -0.17 -0.55 8.24 7.90 1zh4A1 VAL 114 HA 0.02 0.01 0.43 -0.75 4.13 3.83 1zh4A1 VAL 114 HB 0.02 0.14 0.11 -0.04 2.12 2.35 1zh4A1 VAL 114 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1zh4A1 VAL 114 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 1zh4A1 ALA 115 H 0.03 0.42 -0.30 -0.55 8.40 8.00 1zh4A1 ALA 115 HA 0.16 0.02 0.32 -0.75 4.34 4.09 1zh4A1 ALA 115 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1zh4A1 LEU 116 H 0.03 0.44 -0.18 -0.55 8.37 8.12 1zh4A1 LEU 116 HA 0.05 0.11 0.47 -0.75 4.35 4.23 1zh4A1 LEU 116 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 1zh4A1 LEU 116 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 1zh4A1 LEU 116 HG 0.00 0.18 -0.05 -0.04 1.64 1.73 1zh4A1 LEU 116 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1zh4A1 LEU 116 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73 1zh4A1 ARG 117 H 0.03 0.63 -0.02 -0.55 8.46 8.55 1zh4A1 ARG 117 HA 0.02 0.03 0.29 -0.75 4.34 3.92 1zh4A1 ARG 117 HB2 0.01 -0.05 0.08 -0.04 1.90 1.89 1zh4A1 ARG 117 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 1zh4A1 ARG 117 HG2 0.02 0.12 0.19 -0.04 1.67 1.95 1zh4A1 ARG 117 HG3 0.01 0.03 -0.05 -0.04 1.67 1.62 1zh4A1 ARG 117 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1zh4A1 ARG 117 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1zh4A1 ARG 118 H 0.05 0.53 -0.22 -0.55 8.46 8.27 1zh4A1 ARG 118 HA -0.05 0.00 0.46 -0.75 4.34 3.99 1zh4A1 ARG 118 HB2 0.02 0.13 0.12 -0.04 1.90 2.13 1zh4A1 ARG 118 HB3 -0.19 -0.02 0.03 -0.04 1.80 1.58 1zh4A1 ARG 118 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1zh4A1 ARG 118 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 1zh4A1 ARG 118 HD2 -0.06 0.00 0.05 -0.04 3.22 3.17 1zh4A1 ARG 118 HD3 -0.04 0.01 0.03 -0.04 3.22 3.17 1zh4A1 HIS 119 H 0.14 0.45 -0.17 -0.55 8.41 8.29 1zh4A1 HIS 119 HA -0.00 0.13 0.95 -0.75 4.63 4.96 1zh4A1 HIS 119 HB2 -0.00 0.16 0.19 -0.04 3.26 3.56 1zh4A1 HIS 119 HB3 -0.00 -0.03 0.17 -0.04 3.20 3.29 1zh4A1 HIS 119 HD2 -0.01 0.02 0.07 -0.04 6.97 7.00 1zh4A1 HIS 119 HE1 -0.01 -0.10 0.02 -0.04 7.75 7.62 1zh4A1 SER 120 H 0.04 0.32 -0.16 -0.55 8.46 8.11 1zh4A1 SER 120 HA 0.04 0.11 0.69 -0.75 4.49 4.58 1zh4A1 SER 120 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 1zh4A1 SER 120 HB3 0.03 0.03 0.08 -0.04 3.93 4.03 1zh4A1 GLN 121 H -0.01 0.15 -0.29 -0.55 8.47 7.78 1zh4A1 GLN 121 HA -0.01 0.01 0.15 -0.75 4.36 3.76 1zh4A1 GLN 121 HB2 -0.05 0.19 0.03 -0.04 2.15 2.29 1zh4A1 GLN 121 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 1zh4A1 GLN 121 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1zh4A1 GLN 121 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 1zh4A1 GLN 121 HE21 -0.02 -0.07 -0.01 -0.04 6.97 6.82 1zh4A1 GLN 121 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.64