============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 2 0.900 -4.626 44.061 50.147 -99.200 -91.000 PHE 4 1.000 -3.690 33.367 47.564 -99.200 -91.000 PHE 24 1.000 -14.408 19.186 45.613 -99.200 -91.000 TYR 25 0.840 -22.345 17.405 49.370 -99.200 -91.000 PHE 36 1.000 -10.612 26.679 54.975 -99.200 -91.000 PHE 40 1.000 -17.815 31.135 49.139 -99.200 -91.000 TRP 59 1.040 -6.443 30.002 51.325 -99.200 -91.000 TRP6 59 1.020 -5.887 28.071 52.588 -99.200 -91.000 PHE 65 1.000 -3.134 28.058 47.663 -99.200 -91.000 TRP 68 1.040 -4.629 22.600 52.380 -99.200 -91.000 TRP6 68 1.020 -5.667 22.799 50.269 -99.200 -91.000 PHE 74 1.000 -2.932 19.865 47.640 -99.200 -91.000 HIS 78 0.900 -6.246 17.622 46.549 -99.200 -91.000 PHE 100 1.000 -7.451 30.408 36.150 -99.200 -91.000 TYR 102 0.840 -8.710 34.914 41.316 -99.200 -91.000 TYR 106 0.840 -14.943 46.238 50.655 -99.200 -91.000 HIS 107 0.900 -15.181 39.145 53.330 -99.200 -91.000 TYR 108 0.840 -20.844 44.888 54.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zdpA1 ALA -1 HA 0.07 -0.12 0.25 -0.75 4.34 3.79 2zdpA1 ALA -1 HB3 0.07 -0.01 0.03 -0.04 1.41 1.45 2zdpA1 HIS 0 H 0.15 0.01 0.15 -0.55 8.41 8.18 2zdpA1 HIS 0 HA 0.07 0.13 0.71 -0.75 4.63 4.78 2zdpA1 HIS 0 HB2 0.09 -0.15 0.16 -0.04 3.26 3.33 2zdpA1 HIS 0 HB3 0.10 0.20 0.11 -0.04 3.20 3.56 2zdpA1 HIS 0 HD2 0.06 0.03 -0.28 -0.04 6.97 6.73 2zdpA1 HIS 0 HE1 0.06 -0.05 0.01 -0.04 7.75 7.73 2zdpA1 MET 1 H 0.09 0.10 0.22 -0.55 8.47 8.34 2zdpA1 MET 1 HA 0.18 0.24 0.53 -0.75 4.52 4.71 2zdpA1 MET 1 HB2 0.02 -0.08 0.06 -0.04 2.15 2.11 2zdpA1 MET 1 HB3 0.06 -0.01 0.12 -0.04 2.03 2.15 2zdpA1 MET 1 HG2 0.03 0.01 0.01 -0.04 2.63 2.64 2zdpA1 MET 1 HG3 0.05 0.06 0.09 -0.04 2.56 2.73 2zdpA1 MET 1 HE3 -0.28 -0.01 -0.10 -0.04 2.10 1.67 2zdpA1 PHE 2 H 0.32 0.53 0.26 -0.55 8.34 8.90 2zdpA1 PHE 2 HA 0.13 0.18 0.95 -0.75 4.62 5.13 2zdpA1 PHE 2 HB2 0.12 0.00 -0.23 -0.04 3.15 3.00 2zdpA1 PHE 2 HB3 0.19 -0.09 -0.33 -0.04 3.06 2.79 2zdpA1 PHE 2 HD2 0.04 -0.02 -0.18 -0.04 7.28 7.08 2zdpA1 PHE 2 HE2 -0.62 -0.02 -0.12 -0.04 7.38 6.58 2zdpA1 PHE 2 HZ -0.29 0.01 -0.05 -0.04 7.32 6.95 2zdpA1 MET 3 H -0.54 0.68 0.33 -0.55 8.47 8.39 2zdpA1 MET 3 HA -0.01 0.38 1.19 -0.75 4.52 5.33 2zdpA1 MET 3 HB2 -0.11 -0.04 -0.08 -0.04 2.15 1.88 2zdpA1 MET 3 HB3 -0.08 -0.06 0.03 -0.04 2.03 1.87 2zdpA1 MET 3 HG2 -0.02 -0.01 -0.34 -0.04 2.63 2.22 2zdpA1 MET 3 HG3 -0.03 0.12 -0.02 -0.04 2.56 2.59 2zdpA1 MET 3 HE3 -0.69 -0.01 -0.17 -0.04 2.10 1.19 2zdpA1 ALA 4 H 0.08 0.52 0.35 -0.55 8.40 8.80 2zdpA1 ALA 4 HA -0.22 0.24 1.08 -0.75 4.34 4.69 2zdpA1 ALA 4 HB3 -0.41 -0.01 0.07 -0.04 1.41 1.01 2zdpA1 GLU 5 H 0.15 0.74 0.40 -0.55 8.60 9.35 2zdpA1 GLU 5 HA 0.18 0.37 1.05 -0.75 4.29 5.14 2zdpA1 GLU 5 HB2 0.23 -0.01 -0.10 -0.04 2.09 2.17 2zdpA1 GLU 5 HB3 0.42 -0.03 0.14 -0.04 1.99 2.48 2zdpA1 GLU 5 HG2 0.30 -0.04 -0.42 -0.04 2.34 2.14 2zdpA1 GLU 5 HG3 0.14 0.01 -0.19 -0.04 2.34 2.26 2zdpA1 ASN 6 H 0.21 0.61 0.32 -0.55 8.53 9.13 2zdpA1 ASN 6 HA 0.20 0.19 0.83 -0.75 4.76 5.22 2zdpA1 ASN 6 HB2 0.30 0.02 0.07 -0.04 2.88 3.22 2zdpA1 ASN 6 HB3 0.24 -0.03 0.15 -0.04 2.79 3.11 2zdpA1 ASN 6 HD21 0.19 0.00 -0.12 -0.04 7.03 7.06 2zdpA1 ASN 6 HD22 0.28 0.01 -0.09 -0.04 7.74 7.91 2zdpA1 ARG 7 H 0.21 0.70 0.25 -0.55 8.46 9.06 2zdpA1 ARG 7 HA 0.12 0.13 0.90 -0.75 4.34 4.74 2zdpA1 ARG 7 HB2 0.28 -0.02 -0.01 -0.04 1.90 2.11 2zdpA1 ARG 7 HB3 0.30 -0.01 0.20 -0.04 1.80 2.25 2zdpA1 ARG 7 HG2 0.12 0.01 -0.30 -0.04 1.67 1.45 2zdpA1 ARG 7 HG3 0.08 -0.01 -0.10 -0.04 1.67 1.60 2zdpA1 ARG 7 HD2 0.25 -0.01 -0.09 -0.04 3.22 3.33 2zdpA1 ARG 7 HD3 0.05 -0.01 -0.11 -0.04 3.22 3.11 2zdpA1 LEU 8 H 0.09 0.87 0.42 -0.55 8.37 9.19 2zdpA1 LEU 8 HA 0.10 0.22 1.01 -0.75 4.35 4.93 2zdpA1 LEU 8 HB2 0.08 -0.08 0.18 -0.04 1.64 1.78 2zdpA1 LEU 8 HB3 0.10 0.01 -0.03 -0.04 1.64 1.67 2zdpA1 LEU 8 HG 0.12 0.05 -0.08 -0.04 1.64 1.69 2zdpA1 LEU 8 HD13 0.21 -0.01 -0.10 -0.04 0.93 1.00 2zdpA1 LEU 8 HD23 0.16 -0.00 -0.16 -0.04 0.89 0.84 2zdpA1 GLN 9 H 0.07 0.58 0.31 -0.55 8.47 8.89 2zdpA1 GLN 9 HA 0.05 0.22 0.94 -0.75 4.36 4.81 2zdpA1 GLN 9 HB2 0.06 0.01 0.02 -0.04 2.15 2.20 2zdpA1 GLN 9 HB3 0.05 -0.10 0.18 -0.04 2.02 2.11 2zdpA1 GLN 9 HG2 0.04 0.01 -0.25 -0.04 2.40 2.16 2zdpA1 GLN 9 HG3 0.04 0.05 0.01 -0.04 2.39 2.44 2zdpA1 GLN 9 HE21 0.03 0.00 -0.05 -0.04 6.97 6.91 2zdpA1 GLN 9 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2zdpA1 LEU 10 H 0.04 0.67 0.25 -0.55 8.37 8.79 2zdpA1 LEU 10 HA 0.04 0.27 0.98 -0.75 4.35 4.88 2zdpA1 LEU 10 HB2 0.04 -0.15 -0.12 -0.04 1.64 1.37 2zdpA1 LEU 10 HB3 0.04 0.05 -0.08 -0.04 1.64 1.61 2zdpA1 LEU 10 HG 0.05 0.05 -0.37 -0.04 1.64 1.33 2zdpA1 LEU 10 HD13 0.05 -0.01 -0.24 -0.04 0.93 0.69 2zdpA1 LEU 10 HD23 0.07 0.02 -0.27 -0.04 0.89 0.67 2zdpA1 GLN 11 H 0.03 0.58 0.33 -0.55 8.47 8.87 2zdpA1 GLN 11 HA 0.02 0.05 0.61 -0.75 4.36 4.28 2zdpA1 GLN 11 HB2 0.02 -0.06 0.15 -0.04 2.15 2.21 2zdpA1 GLN 11 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 2zdpA1 GLN 11 HG2 0.02 -0.01 0.10 -0.04 2.40 2.47 2zdpA1 GLN 11 HG3 0.02 0.08 0.17 -0.04 2.39 2.62 2zdpA1 GLN 11 HE21 0.01 0.09 -0.06 -0.04 6.97 6.97 2zdpA1 GLN 11 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 2zdpA1 LYS 12 H 0.02 0.21 0.29 -0.55 8.42 8.38 2zdpA1 LYS 12 HA 0.02 -0.13 0.43 -0.75 4.32 3.88 2zdpA1 LYS 12 HB2 0.01 0.45 0.25 -0.04 1.87 2.54 2zdpA1 LYS 12 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 2zdpA1 LYS 12 HG2 0.01 -0.03 -0.17 -0.04 1.46 1.23 2zdpA1 LYS 12 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.37 2zdpA1 LYS 12 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 2zdpA1 LYS 12 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2zdpA1 LYS 12 HE2 0.01 0.10 0.08 -0.04 2.99 3.14 2zdpA1 LYS 12 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 2zdpA1 GLY 13 H 0.02 0.07 0.20 -0.55 8.43 8.17 2zdpA1 GLY 13 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 2zdpA1 GLY 13 HA3 0.01 0.20 0.52 -0.51 4.01 4.24 2zdpA1 SER 14 H 0.02 0.46 -0.17 -0.55 8.46 8.23 2zdpA1 SER 14 HA 0.02 0.19 0.76 -0.75 4.49 4.71 2zdpA1 SER 14 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 2zdpA1 SER 14 HB3 0.02 0.09 -0.03 -0.04 3.93 3.96 2zdpA1 ALA 15 H 0.02 0.07 -0.19 -0.55 8.40 7.76 2zdpA1 ALA 15 HA 0.04 0.10 0.29 -0.75 4.34 4.01 2zdpA1 ALA 15 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2zdpA1 GLU 16 H 0.02 0.16 -0.19 -0.55 8.60 8.05 2zdpA1 GLU 16 HA 0.03 0.08 0.26 -0.75 4.29 3.90 2zdpA1 GLU 16 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 2zdpA1 GLU 16 HB3 0.02 0.04 0.08 -0.04 1.99 2.08 2zdpA1 GLU 16 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 2zdpA1 GLU 16 HG3 0.02 0.03 -0.26 -0.04 2.34 2.08 2zdpA1 GLU 17 H 0.01 0.13 -0.17 -0.55 8.60 8.03 2zdpA1 GLU 17 HA -0.02 0.06 0.35 -0.75 4.29 3.92 2zdpA1 GLU 17 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 2zdpA1 GLU 17 HB3 0.00 -0.02 0.09 -0.04 1.99 2.03 2zdpA1 GLU 17 HG2 0.01 0.00 0.09 -0.04 2.34 2.41 2zdpA1 GLU 17 HG3 0.01 0.05 -0.15 -0.04 2.34 2.21 2zdpA1 THR 18 H 0.03 0.33 -0.40 -0.55 8.28 7.69 2zdpA1 THR 18 HA 0.04 0.08 0.47 -0.75 4.39 4.22 2zdpA1 THR 18 HB 0.08 0.05 0.10 -0.04 4.32 4.51 2zdpA1 THR 18 HG23 0.20 -0.02 -0.13 -0.04 1.22 1.24 2zdpA1 ILE 19 H 0.05 0.65 0.03 -0.55 8.25 8.43 2zdpA1 ILE 19 HA 0.17 0.01 0.33 -0.75 4.18 3.94 2zdpA1 ILE 19 HB 0.03 0.06 0.12 -0.04 1.89 2.06 2zdpA1 ILE 19 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.30 2zdpA1 ILE 19 HG13 0.04 0.07 0.02 -0.04 1.21 1.29 2zdpA1 ILE 19 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 2zdpA1 ILE 19 HD13 0.04 -0.03 -0.19 -0.04 0.88 0.66 2zdpA1 GLU 20 H -0.11 0.50 -0.29 -0.55 8.60 8.15 2zdpA1 GLU 20 HA -1.40 -0.00 0.34 -0.75 4.29 2.47 2zdpA1 GLU 20 HB2 -0.18 0.14 0.07 -0.04 2.09 2.08 2zdpA1 GLU 20 HB3 -0.34 -0.05 0.08 -0.04 1.99 1.64 2zdpA1 GLU 20 HG2 -0.20 -0.06 0.01 -0.04 2.34 2.05 2zdpA1 GLU 20 HG3 -0.10 0.24 0.06 -0.04 2.34 2.50 2zdpA1 ARG 21 H -0.09 0.45 -0.45 -0.55 8.46 7.81 2zdpA1 ARG 21 HA -0.18 0.02 0.50 -0.75 4.34 3.93 2zdpA1 ARG 21 HB2 -0.29 0.17 0.08 -0.04 1.90 1.81 2zdpA1 ARG 21 HB3 -0.32 -0.05 0.10 -0.04 1.80 1.49 2zdpA1 ARG 21 HG2 -0.12 -0.06 0.05 -0.04 1.67 1.50 2zdpA1 ARG 21 HG3 -0.09 0.21 0.15 -0.04 1.67 1.90 2zdpA1 ARG 21 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.09 2zdpA1 ARG 21 HD3 -0.06 -0.00 0.07 -0.04 3.22 3.18 2zdpA1 PHE 22 H 0.05 0.49 -0.40 -0.55 8.34 7.93 2zdpA1 PHE 22 HA -0.01 0.18 0.67 -0.75 4.62 4.70 2zdpA1 PHE 22 HB2 0.02 0.20 0.08 -0.04 3.15 3.40 2zdpA1 PHE 22 HB3 0.05 -0.09 0.05 -0.04 3.06 3.02 2zdpA1 PHE 22 HD2 0.01 0.08 -0.00 -0.04 7.28 7.32 2zdpA1 PHE 22 HE2 0.07 -0.04 -0.12 -0.04 7.38 7.25 2zdpA1 PHE 22 HZ 0.08 -0.04 -0.10 -0.04 7.32 7.22 2zdpA1 TYR 23 H -0.00 0.33 -0.22 -0.55 8.29 7.85 2zdpA1 TYR 23 HA 0.06 0.02 0.27 -0.75 4.56 4.16 2zdpA1 TYR 23 HB2 0.02 0.06 0.10 -0.04 3.06 3.20 2zdpA1 TYR 23 HB3 0.02 -0.05 -0.00 -0.04 2.98 2.90 2zdpA1 TYR 23 HD2 0.04 -0.00 -0.03 -0.04 7.15 7.12 2zdpA1 TYR 23 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.77 2zdpA1 ASN 24 H 0.08 0.16 -0.23 -0.55 8.53 7.99 2zdpA1 ASN 24 HA 0.05 0.04 0.64 -0.75 4.76 4.73 2zdpA1 ASN 24 HB2 0.00 0.04 0.07 -0.04 2.88 2.95 2zdpA1 ASN 24 HB3 0.01 0.08 -0.08 -0.04 2.79 2.76 2zdpA1 ASN 24 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.98 2zdpA1 ASN 24 HD22 0.00 0.03 -0.00 -0.04 7.74 7.72 2zdpA1 ARG 25 H 0.02 0.10 0.17 -0.55 8.46 8.19 2zdpA1 ARG 25 HA -0.00 0.10 0.50 -0.75 4.34 4.18 2zdpA1 ARG 25 HB2 -0.01 0.03 0.11 -0.04 1.90 2.00 2zdpA1 ARG 25 HB3 -0.04 -0.27 0.08 -0.04 1.80 1.53 2zdpA1 ARG 25 HG2 0.01 0.15 0.05 -0.04 1.67 1.84 2zdpA1 ARG 25 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 2zdpA1 ARG 25 HD2 -0.00 0.08 -0.02 -0.04 3.22 3.23 2zdpA1 ARG 25 HD3 -0.09 -0.14 -0.01 -0.04 3.22 2.94 2zdpA1 GLN 26 H -0.01 0.03 0.15 -0.55 8.47 8.09 2zdpA1 GLN 26 HA 0.00 0.25 0.82 -0.75 4.36 4.67 2zdpA1 GLN 26 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 2zdpA1 GLN 26 HB3 -0.01 0.01 0.17 -0.04 2.02 2.14 2zdpA1 GLN 26 HG2 -0.03 0.06 -0.17 -0.04 2.40 2.21 2zdpA1 GLN 26 HG3 -0.05 0.17 -0.28 -0.04 2.39 2.19 2zdpA1 GLN 26 HE21 -0.18 0.11 0.10 -0.04 6.97 6.95 2zdpA1 GLN 26 HE22 -0.15 0.05 0.04 -0.04 7.69 7.58 2zdpA1 GLY 27 H -0.01 0.03 -0.02 -0.55 8.43 7.89 2zdpA1 GLY 27 HA2 0.03 0.07 0.23 -0.51 4.01 3.83 2zdpA1 GLY 27 HA3 0.09 0.27 0.71 -0.51 4.01 4.57 2zdpA1 ILE 28 H -0.05 0.11 -0.06 -0.55 8.25 7.71 2zdpA1 ILE 28 HA -0.21 0.10 0.33 -0.75 4.18 3.64 2zdpA1 ILE 28 HB -0.43 0.06 0.03 -0.04 1.89 1.50 2zdpA1 ILE 28 HG12 -1.86 0.01 -0.08 -0.04 1.49 -0.48 2zdpA1 ILE 28 HG13 -1.48 -0.01 0.04 -0.04 1.21 -0.28 2zdpA1 ILE 28 HG23 -0.63 -0.00 -0.07 -0.04 0.93 0.19 2zdpA1 ILE 28 HD13 -1.21 0.02 -0.06 -0.04 0.88 -0.41 2zdpA1 GLU 29 H -0.18 -0.04 -0.36 -0.55 8.60 7.48 2zdpA1 GLU 29 HA -0.03 0.14 0.29 -0.75 4.29 3.94 2zdpA1 GLU 29 HB2 0.03 0.09 0.05 -0.04 2.09 2.22 2zdpA1 GLU 29 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.87 2zdpA1 GLU 29 HG2 0.00 0.10 -0.42 -0.04 2.34 1.99 2zdpA1 GLU 29 HG3 0.00 0.05 -0.09 -0.04 2.34 2.27 2zdpA1 THR 30 H -0.01 0.44 -0.53 -0.55 8.28 7.63 2zdpA1 THR 30 HA 0.05 0.15 0.66 -0.75 4.39 4.50 2zdpA1 THR 30 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 2zdpA1 THR 30 HG23 0.03 -0.04 -0.04 -0.04 1.22 1.14 2zdpA1 ILE 31 H 0.06 0.41 -0.24 -0.55 8.25 7.93 2zdpA1 ILE 31 HA 0.18 0.04 0.54 -0.75 4.18 4.18 2zdpA1 ILE 31 HB 0.24 0.09 0.12 -0.04 1.89 2.30 2zdpA1 ILE 31 HG12 0.22 0.01 0.01 -0.04 1.49 1.69 2zdpA1 ILE 31 HG13 0.49 -0.05 0.02 -0.04 1.21 1.63 2zdpA1 ILE 31 HG23 0.46 0.01 -0.17 -0.04 0.93 1.19 2zdpA1 ILE 31 HD13 0.32 -0.01 -0.08 -0.04 0.88 1.07 2zdpA1 GLU 32 H 0.16 0.12 0.18 -0.55 8.60 8.51 2zdpA1 GLU 32 HA 0.13 0.09 0.45 -0.75 4.29 4.20 2zdpA1 GLU 32 HB2 0.11 -0.03 0.17 -0.04 2.09 2.30 2zdpA1 GLU 32 HB3 0.10 -0.00 0.04 -0.04 1.99 2.09 2zdpA1 GLU 32 HG2 0.07 0.03 0.05 -0.04 2.34 2.45 2zdpA1 GLU 32 HG3 0.09 0.06 0.09 -0.04 2.34 2.53 2zdpA1 GLY 33 H 0.13 0.22 0.19 -0.55 8.43 8.42 2zdpA1 GLY 33 HA2 0.15 0.01 0.37 -0.51 4.01 4.03 2zdpA1 GLY 33 HA3 0.29 0.05 0.68 -0.51 4.01 4.53 2zdpA1 PHE 34 H 0.29 0.49 -0.25 -0.55 8.34 8.32 2zdpA1 PHE 34 HA -0.74 -0.00 0.60 -0.75 4.62 3.72 2zdpA1 PHE 34 HB2 -0.50 -0.06 0.03 -0.04 3.15 2.58 2zdpA1 PHE 34 HB3 -0.19 0.18 0.11 -0.04 3.06 3.13 2zdpA1 PHE 34 HD2 -1.04 0.01 -0.11 -0.04 7.28 6.10 2zdpA1 PHE 34 HE2 -0.37 0.03 -0.18 -0.04 7.38 6.82 2zdpA1 PHE 34 HZ -0.27 -0.02 -0.28 -0.04 7.32 6.70 2zdpA1 GLN 35 H -1.11 0.49 0.43 -0.55 8.47 7.74 2zdpA1 GLN 35 HA -0.50 0.21 0.98 -0.75 4.36 4.29 2zdpA1 GLN 35 HB2 -0.37 0.01 -0.05 -0.04 2.15 1.69 2zdpA1 GLN 35 HB3 -0.30 -0.03 -0.07 -0.04 2.02 1.59 2zdpA1 GLN 35 HG2 -0.16 0.04 -0.17 -0.04 2.40 2.07 2zdpA1 GLN 35 HG3 -0.15 0.06 -0.28 -0.04 2.39 1.98 2zdpA1 GLN 35 HE21 -0.01 0.03 -0.08 -0.04 6.97 6.88 2zdpA1 GLN 35 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 2zdpA1 GLN 36 H -0.88 0.32 0.39 -0.55 8.47 7.75 2zdpA1 GLN 36 HA -0.54 0.23 0.93 -0.75 4.36 4.23 2zdpA1 GLN 36 HB2 -0.20 -0.09 -0.04 -0.04 2.15 1.78 2zdpA1 GLN 36 HB3 -0.39 0.05 -0.01 -0.04 2.02 1.62 2zdpA1 GLN 36 HG2 -0.28 0.18 -0.10 -0.04 2.40 2.16 2zdpA1 GLN 36 HG3 -0.27 -0.09 -0.39 -0.04 2.39 1.60 2zdpA1 GLN 36 HE21 0.05 -0.00 -0.08 -0.04 6.97 6.89 2zdpA1 GLN 36 HE22 -0.17 -0.02 -0.12 -0.04 7.69 7.33 2zdpA1 MET 37 H -0.30 0.30 0.21 -0.55 8.47 8.13 2zdpA1 MET 37 HA 0.03 0.34 1.02 -0.75 4.52 5.15 2zdpA1 MET 37 HB2 0.21 -0.04 -0.06 -0.04 2.15 2.23 2zdpA1 MET 37 HB3 0.04 -0.02 0.08 -0.04 2.03 2.10 2zdpA1 MET 37 HG2 0.02 -0.02 -0.29 -0.04 2.63 2.29 2zdpA1 MET 37 HG3 0.07 0.05 -0.01 -0.04 2.56 2.62 2zdpA1 MET 37 HE3 0.21 0.01 -0.07 -0.04 2.10 2.21 2zdpA1 PHE 38 H 0.21 0.66 0.36 -0.55 8.34 9.02 2zdpA1 PHE 38 HA -0.03 0.19 0.87 -0.75 4.62 4.90 2zdpA1 PHE 38 HB2 -0.05 -0.08 0.09 -0.04 3.15 3.07 2zdpA1 PHE 38 HB3 -0.04 0.02 -0.05 -0.04 3.06 2.95 2zdpA1 PHE 38 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.08 2zdpA1 PHE 38 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.16 2zdpA1 PHE 38 HZ -0.05 0.01 -0.06 -0.04 7.32 7.18 2zdpA1 VAL 39 H 0.06 0.25 0.15 -0.55 8.24 8.15 2zdpA1 VAL 39 HA -0.08 0.35 1.14 -0.75 4.13 4.79 2zdpA1 VAL 39 HB -0.02 -0.02 0.13 -0.04 2.12 2.18 2zdpA1 VAL 39 HG13 -0.28 0.01 -0.08 -0.04 0.97 0.57 2zdpA1 VAL 39 HG23 -0.21 0.00 -0.12 -0.04 0.95 0.59 2zdpA1 THR 40 H -0.03 0.60 0.34 -0.55 8.28 8.65 2zdpA1 THR 40 HA 0.02 0.21 1.02 -0.75 4.39 4.89 2zdpA1 THR 40 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 2zdpA1 THR 40 HG23 0.01 0.01 -0.21 -0.04 1.22 0.98 2zdpA1 LYS 41 H 0.01 0.21 0.18 -0.55 8.42 8.27 2zdpA1 LYS 41 HA 0.01 0.31 1.01 -0.75 4.32 4.89 2zdpA1 LYS 41 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 2zdpA1 LYS 41 HB3 0.02 -0.01 0.13 -0.04 1.79 1.88 2zdpA1 LYS 41 HG2 0.01 0.22 -0.18 -0.04 1.46 1.47 2zdpA1 LYS 41 HG3 0.02 -0.08 0.07 -0.04 1.46 1.43 2zdpA1 LYS 41 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 2zdpA1 LYS 41 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 2zdpA1 LYS 41 HE2 0.01 0.12 0.03 -0.04 2.99 3.12 2zdpA1 LYS 41 HE3 0.02 -0.15 0.03 -0.04 2.99 2.85 2zdpA1 THR 42 H 0.00 0.54 0.23 -0.55 8.28 8.50 2zdpA1 THR 42 HA -0.01 0.04 0.61 -0.75 4.39 4.28 2zdpA1 THR 42 HB 0.00 -0.06 0.09 -0.04 4.32 4.31 2zdpA1 THR 42 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.07 2zdpA1 LEU 43 H -0.01 0.14 0.20 -0.55 8.37 8.15 2zdpA1 LEU 43 HA 0.00 0.11 0.79 -0.75 4.35 4.50 2zdpA1 LEU 43 HB2 -0.01 -0.02 0.19 -0.04 1.64 1.76 2zdpA1 LEU 43 HB3 -0.00 0.02 0.08 -0.04 1.64 1.69 2zdpA1 LEU 43 HG -0.00 0.03 0.10 -0.04 1.64 1.73 2zdpA1 LEU 43 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 2zdpA1 LEU 43 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2zdpA1 ASN 44 H 0.00 0.36 0.24 -0.55 8.53 8.58 2zdpA1 ASN 44 HA -0.00 0.10 0.42 -0.75 4.76 4.52 2zdpA1 ASN 44 HB2 -0.00 -0.10 0.15 -0.04 2.88 2.89 2zdpA1 ASN 44 HB3 -0.00 0.21 -0.14 -0.04 2.79 2.81 2zdpA1 ASN 44 HD21 0.01 0.05 -0.09 -0.04 7.03 6.95 2zdpA1 ASN 44 HD22 -0.00 0.03 -0.15 -0.04 7.74 7.57 2zdpA1 THR 45 H 0.00 0.15 0.09 -0.55 8.28 7.97 2zdpA1 THR 45 HA 0.00 0.27 0.96 -0.75 4.39 4.86 2zdpA1 THR 45 HB 0.00 0.04 0.19 -0.04 4.32 4.51 2zdpA1 THR 45 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 2zdpA1 GLU 46 H 0.01 0.05 -0.20 -0.55 8.60 7.91 2zdpA1 GLU 46 HA 0.01 0.12 0.54 -0.75 4.29 4.20 2zdpA1 GLU 46 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 2zdpA1 GLU 46 HB3 0.01 -0.10 0.12 -0.04 1.99 1.98 2zdpA1 GLU 46 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.20 2zdpA1 GLU 46 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 2zdpA1 ASP 47 H 0.01 0.10 0.17 -0.55 8.40 8.13 2zdpA1 ASP 47 HA 0.01 0.15 0.55 -0.75 4.63 4.59 2zdpA1 ASP 47 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 2zdpA1 ASP 47 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 2zdpA1 THR 48 H 0.02 0.05 -0.05 -0.55 8.28 7.74 2zdpA1 THR 48 HA 0.02 0.12 0.91 -0.75 4.39 4.68 2zdpA1 THR 48 HB 0.03 0.26 0.13 -0.04 4.32 4.69 2zdpA1 THR 48 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 2zdpA1 ASP 49 H 0.02 0.27 -0.10 -0.55 8.40 8.05 2zdpA1 ASP 49 HA 0.02 0.13 0.64 -0.75 4.63 4.67 2zdpA1 ASP 49 HB2 0.03 0.07 -0.05 -0.04 2.71 2.72 2zdpA1 ASP 49 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 2zdpA1 GLU 50 H 0.02 0.20 0.20 -0.55 8.60 8.47 2zdpA1 GLU 50 HA 0.04 0.39 1.04 -0.75 4.29 5.00 2zdpA1 GLU 50 HB2 0.02 0.04 -0.12 -0.04 2.09 1.99 2zdpA1 GLU 50 HB3 0.01 -0.11 0.12 -0.04 1.99 1.97 2zdpA1 GLU 50 HG2 0.02 -0.05 -0.33 -0.04 2.34 1.94 2zdpA1 GLU 50 HG3 0.04 0.12 -0.08 -0.04 2.34 2.38 2zdpA1 VAL 51 H 0.04 0.60 0.29 -0.55 8.24 8.62 2zdpA1 VAL 51 HA 0.01 0.41 1.17 -0.75 4.13 4.96 2zdpA1 VAL 51 HB 0.04 -0.04 0.09 -0.04 2.12 2.17 2zdpA1 VAL 51 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.75 2zdpA1 VAL 51 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 2zdpA1 LYS 52 H -0.01 0.46 0.32 -0.55 8.42 8.64 2zdpA1 LYS 52 HA 0.04 0.30 1.19 -0.75 4.32 5.09 2zdpA1 LYS 52 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 2zdpA1 LYS 52 HB3 0.03 0.03 -0.10 -0.04 1.79 1.70 2zdpA1 LYS 52 HG2 0.05 0.01 -0.10 -0.04 1.46 1.38 2zdpA1 LYS 52 HG3 0.01 -0.06 -0.30 -0.04 1.46 1.08 2zdpA1 LYS 52 HD2 -0.04 -0.02 -0.12 -0.04 1.69 1.48 2zdpA1 LYS 52 HD3 -0.02 0.02 -0.12 -0.04 1.68 1.51 2zdpA1 LYS 52 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.81 2zdpA1 LYS 52 HE3 -0.03 -0.02 -0.12 -0.04 2.99 2.78 2zdpA1 ILE 53 H 0.07 0.66 0.34 -0.55 8.25 8.76 2zdpA1 ILE 53 HA -0.05 0.31 1.11 -0.75 4.18 4.80 2zdpA1 ILE 53 HB 0.12 -0.07 0.23 -0.04 1.89 2.14 2zdpA1 ILE 53 HG12 -0.61 0.03 -0.05 -0.04 1.49 0.83 2zdpA1 ILE 53 HG13 -0.57 0.05 -0.06 -0.04 1.21 0.58 2zdpA1 ILE 53 HG23 0.15 0.00 -0.11 -0.04 0.93 0.93 2zdpA1 ILE 53 HD13 -0.12 -0.04 -0.21 -0.04 0.88 0.47 2zdpA1 LEU 54 H 0.09 0.69 0.34 -0.55 8.37 8.94 2zdpA1 LEU 54 HA 0.11 0.29 1.06 -0.75 4.35 5.06 2zdpA1 LEU 54 HB2 0.13 -0.09 0.12 -0.04 1.64 1.76 2zdpA1 LEU 54 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 2zdpA1 LEU 54 HG -0.00 0.00 -0.16 -0.04 1.64 1.44 2zdpA1 LEU 54 HD13 -0.24 -0.00 -0.09 -0.04 0.93 0.55 2zdpA1 LEU 54 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 2zdpA1 THR 55 H 0.18 0.71 0.43 -0.55 8.28 9.06 2zdpA1 THR 55 HA 0.04 0.32 1.16 -0.75 4.39 5.15 2zdpA1 THR 55 HB -0.04 0.00 0.06 -0.04 4.32 4.30 2zdpA1 THR 55 HG23 0.16 -0.00 -0.13 -0.04 1.22 1.20 2zdpA1 ILE 56 H -0.36 0.69 0.41 -0.55 8.25 8.44 2zdpA1 ILE 56 HA -0.00 0.27 1.01 -0.75 4.18 4.70 2zdpA1 ILE 56 HB -0.28 -0.15 0.17 -0.04 1.89 1.59 2zdpA1 ILE 56 HG12 0.04 0.00 -0.23 -0.04 1.49 1.26 2zdpA1 ILE 56 HG13 0.01 0.02 -0.11 -0.04 1.21 1.09 2zdpA1 ILE 56 HG23 -0.17 0.02 -0.11 -0.04 0.93 0.63 2zdpA1 ILE 56 HD13 -0.06 0.03 -0.20 -0.04 0.88 0.61 2zdpA1 TRP 57 H 0.28 0.60 0.43 -0.55 7.97 8.73 2zdpA1 TRP 57 HA 0.05 0.29 1.10 -0.75 4.62 5.32 2zdpA1 TRP 57 HB2 0.36 -0.04 -0.05 -0.04 3.23 3.46 2zdpA1 TRP 57 HB3 0.22 -0.07 0.04 -0.04 3.23 3.39 2zdpA1 TRP 57 HD1 0.21 0.17 -0.21 -0.04 7.22 7.35 2zdpA1 TRP 57 HE1 0.26 0.00 -0.11 -0.04 10.20 10.31 2zdpA1 TRP 57 HE3 0.24 -0.01 -0.45 -0.04 7.59 7.33 2zdpA1 TRP 57 HZ2 0.07 0.02 -0.06 -0.04 7.44 7.42 2zdpA1 TRP 57 HZ3 0.17 0.06 -0.20 -0.04 7.13 7.12 2zdpA1 TRP 57 HH2 -0.54 -0.01 -0.04 -0.04 7.19 6.56 2zdpA1 GLU 58 H 0.28 0.61 0.34 -0.55 8.60 9.29 2zdpA1 GLU 58 HA 0.12 0.09 0.51 -0.75 4.29 4.25 2zdpA1 GLU 58 HB2 0.11 0.05 0.18 -0.04 2.09 2.38 2zdpA1 GLU 58 HB3 0.18 -0.09 0.18 -0.04 1.99 2.23 2zdpA1 GLU 58 HG2 0.10 -0.00 -0.17 -0.04 2.34 2.23 2zdpA1 GLU 58 HG3 0.08 0.05 0.04 -0.04 2.34 2.47 2zdpA1 SER 59 H 0.32 0.15 -0.10 -0.55 8.46 8.29 2zdpA1 SER 59 HA 0.16 0.40 0.60 -0.75 4.49 4.89 2zdpA1 SER 59 HB2 0.03 -0.04 0.09 -0.04 3.95 3.99 2zdpA1 SER 59 HB3 0.09 0.24 -0.22 -0.04 3.93 3.99 2zdpA1 GLU 60 H -0.10 0.30 0.11 -0.55 8.60 8.36 2zdpA1 GLU 60 HA -1.26 0.09 0.48 -0.75 4.29 2.85 2zdpA1 GLU 60 HB2 -0.72 0.07 0.08 -0.04 2.09 1.48 2zdpA1 GLU 60 HB3 -0.29 0.03 0.08 -0.04 1.99 1.77 2zdpA1 GLU 60 HG2 -0.33 0.00 -0.19 -0.04 2.34 1.78 2zdpA1 GLU 60 HG3 -1.03 -0.03 0.04 -0.04 2.34 1.28 2zdpA1 ASP 61 H -0.11 0.14 -0.15 -0.55 8.40 7.73 2zdpA1 ASP 61 HA -0.12 0.09 0.35 -0.75 4.63 4.19 2zdpA1 ASP 61 HB2 -0.05 0.03 0.07 -0.04 2.71 2.72 2zdpA1 ASP 61 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.65 2zdpA1 SER 62 H 0.00 0.11 -0.40 -0.55 8.46 7.62 2zdpA1 SER 62 HA 0.08 0.10 0.35 -0.75 4.49 4.26 2zdpA1 SER 62 HB2 0.33 0.06 0.12 -0.04 3.95 4.42 2zdpA1 SER 62 HB3 0.50 0.12 0.01 -0.04 3.93 4.52 2zdpA1 PHE 63 H -0.31 0.30 -0.15 -0.55 8.34 7.63 2zdpA1 PHE 63 HA -1.89 0.03 0.43 -0.75 4.62 2.43 2zdpA1 PHE 63 HB2 -1.69 -0.02 0.01 -0.04 3.15 1.42 2zdpA1 PHE 63 HB3 -0.72 0.13 0.13 -0.04 3.06 2.56 2zdpA1 PHE 63 HD2 -0.26 0.01 -0.07 -0.04 7.28 6.92 2zdpA1 PHE 63 HE2 0.35 0.02 -0.08 -0.04 7.38 7.62 2zdpA1 PHE 63 HZ 0.17 0.02 -0.08 -0.04 7.32 7.40 2zdpA1 ASN 64 H -0.27 0.55 -0.14 -0.55 8.53 8.12 2zdpA1 ASN 64 HA -0.53 0.02 0.45 -0.75 4.76 3.93 2zdpA1 ASN 64 HB2 -0.18 0.08 0.12 -0.04 2.88 2.86 2zdpA1 ASN 64 HB3 -0.19 -0.01 -0.04 -0.04 2.79 2.51 2zdpA1 ASN 64 HD21 -0.11 -0.03 -0.10 -0.04 7.03 6.75 2zdpA1 ASN 64 HD22 -0.13 -0.03 -0.10 -0.04 7.74 7.44 2zdpA1 ASN 65 H -0.15 0.61 -0.12 -0.55 8.53 8.32 2zdpA1 ASN 65 HA -0.09 0.02 0.51 -0.75 4.76 4.45 2zdpA1 ASN 65 HB2 0.03 0.18 0.17 -0.04 2.88 3.22 2zdpA1 ASN 65 HB3 0.04 -0.06 -0.00 -0.04 2.79 2.72 2zdpA1 ASN 65 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.89 2zdpA1 ASN 65 HD22 0.05 0.00 -0.02 -0.04 7.74 7.73 2zdpA1 TRP 66 H -0.00 0.45 -0.18 -0.55 7.97 7.70 2zdpA1 TRP 66 HA 0.02 -0.04 0.50 -0.75 4.62 4.34 2zdpA1 TRP 66 HB2 0.23 0.00 0.09 -0.04 3.23 3.51 2zdpA1 TRP 66 HB3 -0.25 0.14 0.15 -0.04 3.23 3.22 2zdpA1 TRP 66 HD1 0.18 -0.03 -0.03 -0.04 7.22 7.30 2zdpA1 TRP 66 HE1 0.17 -0.04 -0.25 -0.04 10.20 10.04 2zdpA1 TRP 66 HE3 0.19 0.06 -0.06 -0.04 7.59 7.73 2zdpA1 TRP 66 HZ2 0.20 0.02 -0.08 -0.04 7.44 7.53 2zdpA1 TRP 66 HZ3 0.70 -0.01 -0.08 -0.04 7.13 7.70 2zdpA1 TRP 66 HH2 0.48 0.03 -0.08 -0.04 7.19 7.58 2zdpA1 LEU 67 H -0.51 0.57 -0.06 -0.55 8.37 7.82 2zdpA1 LEU 67 HA -1.42 -0.01 0.38 -0.75 4.35 2.54 2zdpA1 LEU 67 HB2 -0.62 0.14 0.15 -0.04 1.64 1.27 2zdpA1 LEU 67 HB3 -0.68 -0.02 -0.03 -0.04 1.64 0.86 2zdpA1 LEU 67 HG -1.53 0.08 -0.03 -0.04 1.64 0.12 2zdpA1 LEU 67 HD13 -0.37 -0.02 -0.05 -0.04 0.93 0.45 2zdpA1 LEU 67 HD23 -0.69 -0.02 -0.03 -0.04 0.89 0.11 2zdpA1 ASN 68 H -0.32 0.36 -0.45 -0.55 8.53 7.58 2zdpA1 ASN 68 HA -0.26 0.09 0.61 -0.75 4.76 4.45 2zdpA1 ASN 68 HB2 -0.15 0.07 0.10 -0.04 2.88 2.87 2zdpA1 ASN 68 HB3 -0.12 -0.08 0.12 -0.04 2.79 2.67 2zdpA1 ASN 68 HD21 -0.14 -0.07 -0.05 -0.04 7.03 6.72 2zdpA1 ASN 68 HD22 -0.13 -0.03 -0.06 -0.04 7.74 7.48 2zdpA1 SER 69 H -0.25 0.46 -0.44 -0.55 8.46 7.69 2zdpA1 SER 69 HA -0.03 0.09 0.33 -0.75 4.49 4.12 2zdpA1 SER 69 HB2 0.09 -0.15 0.13 -0.04 3.95 3.98 2zdpA1 SER 69 HB3 0.05 0.27 0.17 -0.04 3.93 4.38 2zdpA1 ASP 70 H 0.02 0.16 0.19 -0.55 8.40 8.23 2zdpA1 ASP 70 HA 0.01 0.14 0.54 -0.75 4.63 4.57 2zdpA1 ASP 70 HB2 0.04 -0.03 0.13 -0.04 2.71 2.81 2zdpA1 ASP 70 HB3 0.03 0.03 0.04 -0.04 2.70 2.75 2zdpA1 VAL 71 H 0.10 0.09 -0.11 -0.55 8.24 7.76 2zdpA1 VAL 71 HA 0.09 0.11 0.37 -0.75 4.13 3.94 2zdpA1 VAL 71 HB 0.21 0.10 0.07 -0.04 2.12 2.46 2zdpA1 VAL 71 HG13 0.10 0.01 0.03 -0.04 0.97 1.07 2zdpA1 VAL 71 HG23 0.38 0.02 -0.12 -0.04 0.95 1.19 2zdpA1 PHE 72 H 0.03 0.15 -0.31 -0.55 8.34 7.65 2zdpA1 PHE 72 HA -0.12 -0.01 0.40 -0.75 4.62 4.14 2zdpA1 PHE 72 HB2 -1.39 0.08 0.04 -0.04 3.15 1.84 2zdpA1 PHE 72 HB3 -0.47 0.21 0.06 -0.04 3.06 2.82 2zdpA1 PHE 72 HD2 -1.63 -0.01 -0.22 -0.04 7.28 5.38 2zdpA1 PHE 72 HE2 -0.37 -0.03 -0.08 -0.04 7.38 6.86 2zdpA1 PHE 72 HZ -0.48 -0.04 -0.06 -0.04 7.32 6.70 2zdpA1 LYS 73 H 0.09 0.35 -0.22 -0.55 8.42 8.09 2zdpA1 LYS 73 HA 0.07 0.04 0.32 -0.75 4.32 4.00 2zdpA1 LYS 73 HB2 0.06 0.05 0.07 -0.04 1.87 2.01 2zdpA1 LYS 73 HB3 0.03 0.08 0.17 -0.04 1.79 2.03 2zdpA1 LYS 73 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.23 2zdpA1 LYS 73 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.43 2zdpA1 LYS 73 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2zdpA1 LYS 73 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2zdpA1 LYS 73 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 2zdpA1 LYS 73 HE3 0.01 0.07 0.05 -0.04 2.99 3.08 2zdpA1 GLU 74 H 0.02 0.57 -0.07 -0.55 8.60 8.58 2zdpA1 GLU 74 HA -0.01 0.00 0.45 -0.75 4.29 3.98 2zdpA1 GLU 74 HB2 0.02 0.10 0.19 -0.04 2.09 2.36 2zdpA1 GLU 74 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 2zdpA1 GLU 74 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 2zdpA1 GLU 74 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 2zdpA1 ALA 75 H -0.04 0.57 -0.13 -0.55 8.40 8.25 2zdpA1 ALA 75 HA -0.13 0.01 0.39 -0.75 4.34 3.86 2zdpA1 ALA 75 HB3 -0.15 0.01 0.10 -0.04 1.41 1.33 2zdpA1 HIS 76 H -0.12 0.38 -0.46 -0.55 8.41 7.67 2zdpA1 HIS 76 HA -0.14 0.09 0.70 -0.75 4.63 4.52 2zdpA1 HIS 76 HB2 -0.33 0.13 0.06 -0.04 3.26 3.08 2zdpA1 HIS 76 HB3 -0.16 -0.06 0.11 -0.04 3.20 3.05 2zdpA1 HIS 76 HD2 -0.09 -0.04 -0.05 -0.04 6.97 6.75 2zdpA1 HIS 76 HE1 -0.39 -0.07 -0.06 -0.04 7.75 7.17 2zdpA1 LYS 77 H -0.06 0.41 -0.33 -0.55 8.42 7.89 2zdpA1 LYS 77 HA -0.01 0.02 0.29 -0.75 4.32 3.88 2zdpA1 LYS 77 HB2 -0.02 0.07 0.20 -0.04 1.87 2.08 2zdpA1 LYS 77 HB3 -0.04 -0.02 0.14 -0.04 1.79 1.83 2zdpA1 LYS 77 HG2 -0.02 -0.02 -0.22 -0.04 1.46 1.17 2zdpA1 LYS 77 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 2zdpA1 LYS 77 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2zdpA1 LYS 77 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2zdpA1 LYS 77 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2zdpA1 LYS 77 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2zdpA1 ASN 78 H -0.05 0.13 -0.21 -0.55 8.53 7.86 2zdpA1 ASN 78 HA -0.02 0.19 0.69 -0.75 4.76 4.86 2zdpA1 ASN 78 HB2 -0.05 0.02 0.02 -0.04 2.88 2.83 2zdpA1 ASN 78 HB3 -0.03 -0.02 0.12 -0.04 2.79 2.81 2zdpA1 ASN 78 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.92 2zdpA1 ASN 78 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 2zdpA1 VAL 79 H -0.02 0.37 -0.36 -0.55 8.24 7.68 2zdpA1 VAL 79 HA -0.02 0.03 0.57 -0.75 4.13 3.96 2zdpA1 VAL 79 HB 0.06 0.15 0.10 -0.04 2.12 2.39 2zdpA1 VAL 79 HG13 0.07 -0.04 -0.18 -0.04 0.97 0.78 2zdpA1 VAL 79 HG23 -0.08 -0.02 -0.01 -0.04 0.95 0.80 2zdpA1 ARG 80 H 0.01 0.20 0.20 -0.55 8.46 8.31 2zdpA1 ARG 80 HA 0.02 0.13 0.78 -0.75 4.34 4.51 2zdpA1 ARG 80 HB2 0.01 -0.04 -0.02 -0.04 1.90 1.81 2zdpA1 ARG 80 HB3 0.01 -0.00 -0.04 -0.04 1.80 1.73 2zdpA1 ARG 80 HG2 -0.00 0.11 -0.49 -0.04 1.67 1.26 2zdpA1 ARG 80 HG3 0.00 0.05 -0.19 -0.04 1.67 1.49 2zdpA1 ARG 80 HD2 0.01 -0.18 -0.06 -0.04 3.22 2.94 2zdpA1 ARG 80 HD3 0.01 0.29 0.02 -0.04 3.22 3.49 2zdpA1 LEU 81 H 0.02 0.10 0.12 -0.55 8.37 8.07 2zdpA1 LEU 81 HA 0.03 0.23 0.84 -0.75 4.35 4.71 2zdpA1 LEU 81 HB2 0.02 -0.08 0.08 -0.04 1.64 1.62 2zdpA1 LEU 81 HB3 0.03 0.05 0.05 -0.04 1.64 1.73 2zdpA1 LEU 81 HG 0.04 -0.00 -0.12 -0.04 1.64 1.52 2zdpA1 LEU 81 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 2zdpA1 LEU 81 HD23 0.05 0.02 -0.23 -0.04 0.89 0.68 2zdpA1 LYS 82 H 0.03 0.81 0.23 -0.55 8.42 8.93 2zdpA1 LYS 82 HA 0.01 0.34 0.49 -0.75 4.32 4.41 2zdpA1 LYS 82 HB2 0.02 0.09 -0.08 -0.04 1.87 1.86 2zdpA1 LYS 82 HB3 0.02 -0.06 0.04 -0.04 1.79 1.74 2zdpA1 LYS 82 HG2 0.02 -0.10 -0.05 -0.04 1.46 1.29 2zdpA1 LYS 82 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.29 2zdpA1 LYS 82 HD2 0.01 0.15 0.09 -0.04 1.69 1.90 2zdpA1 LYS 82 HD3 0.01 0.08 0.04 -0.04 1.68 1.77 2zdpA1 LYS 82 HE2 0.01 -0.09 0.00 -0.04 2.99 2.87 2zdpA1 LYS 82 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 2zdpA1 SER 83 H 0.02 0.04 -0.31 -0.55 8.46 7.67 2zdpA1 SER 83 HA 0.01 0.14 0.49 -0.75 4.49 4.38 2zdpA1 SER 83 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 2zdpA1 SER 83 HB3 0.01 0.04 0.08 -0.04 3.93 4.03 2zdpA1 ASP 84 H 0.01 0.42 -0.36 -0.55 8.40 7.93 2zdpA1 ASP 84 HA 0.01 0.07 0.52 -0.75 4.63 4.48 2zdpA1 ASP 84 HB2 0.01 0.20 0.11 -0.04 2.71 2.98 2zdpA1 ASP 84 HB3 0.01 -0.10 0.04 -0.04 2.70 2.61 2zdpA1 ASP 85 H 0.00 0.13 0.17 -0.55 8.40 8.16 2zdpA1 ASP 85 HA 0.00 0.13 0.36 -0.75 4.63 4.37 2zdpA1 ASP 85 HB2 0.00 -0.04 0.11 -0.04 2.71 2.75 2zdpA1 ASP 85 HB3 0.00 0.03 0.04 -0.04 2.70 2.73 2zdpA1 ASP 86 H 0.00 0.04 -0.30 -0.55 8.40 7.59 2zdpA1 ASP 86 HA 0.00 0.21 0.84 -0.75 4.63 4.93 2zdpA1 ASP 86 HB2 -0.00 0.02 0.17 -0.04 2.71 2.85 2zdpA1 ASP 86 HB3 0.00 0.01 -0.01 -0.04 2.70 2.66 2zdpA1 GLY 87 H 0.01 0.64 -0.42 -0.55 8.43 8.11 2zdpA1 GLY 87 HA2 0.01 0.06 0.44 -0.51 4.01 4.00 2zdpA1 GLY 87 HA3 0.01 0.33 0.28 -0.51 4.01 4.12 2zdpA1 GLN 88 H 0.00 0.14 -0.45 -0.55 8.47 7.62 2zdpA1 GLN 88 HA 0.01 0.13 0.26 -0.75 4.36 4.00 2zdpA1 GLN 88 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 2zdpA1 GLN 88 HB3 0.00 0.00 -0.02 -0.04 2.02 1.97 2zdpA1 GLN 88 HG2 0.00 -0.02 0.01 -0.04 2.40 2.36 2zdpA1 GLN 88 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 2zdpA1 GLN 88 HE21 0.00 0.78 0.21 -0.04 6.97 7.92 2zdpA1 GLN 88 HE22 0.00 -0.06 0.02 -0.04 7.69 7.61 2zdpA1 GLN 89 H 0.00 0.09 -0.24 -0.55 8.47 7.78 2zdpA1 GLN 89 HA 0.00 0.14 0.56 -0.75 4.36 4.31 2zdpA1 GLN 89 HB2 -0.00 0.02 -0.01 -0.04 2.15 2.12 2zdpA1 GLN 89 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2zdpA1 GLN 89 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.31 2zdpA1 GLN 89 HG3 -0.00 0.00 -0.00 -0.04 2.39 2.34 2zdpA1 GLN 89 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 2zdpA1 GLN 89 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2zdpA1 SER 90 H 0.01 0.41 -0.46 -0.55 8.46 7.87 2zdpA1 SER 90 HA 0.01 0.13 0.53 -0.75 4.49 4.40 2zdpA1 SER 90 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.81 2zdpA1 SER 90 HB3 0.02 0.12 -0.21 -0.04 3.93 3.82 2zdpA1 PRO 91 HA 0.02 0.18 0.70 -0.51 4.44 4.83 2zdpA1 PRO 91 HB2 0.03 -0.14 0.15 -0.04 2.28 2.28 2zdpA1 PRO 91 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 2zdpA1 PRO 91 HG2 0.03 -0.01 -0.04 -0.04 2.03 1.97 2zdpA1 PRO 91 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2zdpA1 PRO 91 HD2 0.02 0.07 0.24 -0.04 3.68 3.96 2zdpA1 PRO 91 HD3 0.01 0.33 0.26 -0.04 3.65 4.21 2zdpA1 ILE 92 H 0.03 0.15 -0.26 -0.55 8.25 7.62 2zdpA1 ILE 92 HA 0.05 0.13 0.65 -0.75 4.18 4.26 2zdpA1 ILE 92 HB 0.05 0.03 0.19 -0.04 1.89 2.12 2zdpA1 ILE 92 HG12 0.07 -0.02 -0.08 -0.04 1.49 1.42 2zdpA1 ILE 92 HG13 0.05 -0.03 0.06 -0.04 1.21 1.24 2zdpA1 ILE 92 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.80 2zdpA1 ILE 92 HD13 0.08 0.04 -0.03 -0.04 0.88 0.93 2zdpA1 LEU 93 H 0.04 0.64 0.45 -0.55 8.37 8.96 2zdpA1 LEU 93 HA 0.03 0.03 0.50 -0.75 4.35 4.15 2zdpA1 LEU 93 HB2 0.04 0.03 0.05 -0.04 1.64 1.71 2zdpA1 LEU 93 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 2zdpA1 LEU 93 HG 0.03 0.04 -0.05 -0.04 1.64 1.62 2zdpA1 LEU 93 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 2zdpA1 LEU 93 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 2zdpA1 SER 94 H 0.05 0.38 0.25 -0.55 8.46 8.59 2zdpA1 SER 94 HA 0.04 0.09 0.47 -0.75 4.49 4.34 2zdpA1 SER 94 HB2 0.04 0.06 0.12 -0.04 3.95 4.12 2zdpA1 SER 94 HB3 0.03 0.13 -0.08 -0.04 3.93 3.98 2zdpA1 ASN 95 H 0.05 0.27 0.22 -0.55 8.53 8.52 2zdpA1 ASN 95 HA 0.09 0.40 0.86 -0.75 4.76 5.35 2zdpA1 ASN 95 HB2 0.11 -0.01 -0.02 -0.04 2.88 2.92 2zdpA1 ASN 95 HB3 0.10 -0.01 -0.10 -0.04 2.79 2.74 2zdpA1 ASN 95 HD21 0.06 0.01 -0.13 -0.04 7.03 6.93 2zdpA1 ASN 95 HD22 0.10 -0.02 -0.20 -0.04 7.74 7.57 2zdpA1 LYS 96 H 0.11 0.48 0.31 -0.55 8.42 8.76 2zdpA1 LYS 96 HA -0.04 0.14 0.72 -0.75 4.32 4.38 2zdpA1 LYS 96 HB2 0.04 0.03 -0.12 -0.04 1.87 1.78 2zdpA1 LYS 96 HB3 0.16 -0.04 0.03 -0.04 1.79 1.89 2zdpA1 LYS 96 HG2 -0.85 0.07 -0.18 -0.04 1.46 0.46 2zdpA1 LYS 96 HG3 -0.23 -0.00 0.12 -0.04 1.46 1.31 2zdpA1 LYS 96 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 2zdpA1 LYS 96 HD3 0.16 -0.04 -0.06 -0.04 1.68 1.70 2zdpA1 LYS 96 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2zdpA1 LYS 96 HE3 -0.35 0.01 -0.03 -0.04 2.99 2.58 2zdpA1 VAL 97 H -0.16 0.18 0.17 -0.55 8.24 7.88 2zdpA1 VAL 97 HA 0.06 0.32 1.01 -0.75 4.13 4.77 2zdpA1 VAL 97 HB -0.04 -0.02 0.13 -0.04 2.12 2.15 2zdpA1 VAL 97 HG13 0.12 0.01 -0.11 -0.04 0.97 0.95 2zdpA1 VAL 97 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.96 2zdpA1 PHE 98 H 0.19 0.64 0.43 -0.55 8.34 9.06 2zdpA1 PHE 98 HA -0.11 0.16 0.88 -0.75 4.62 4.80 2zdpA1 PHE 98 HB2 0.08 -0.05 0.06 -0.04 3.15 3.21 2zdpA1 PHE 98 HB3 -0.30 0.03 0.04 -0.04 3.06 2.79 2zdpA1 PHE 98 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 2zdpA1 PHE 98 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.27 2zdpA1 PHE 98 HZ 0.02 -0.01 -0.08 -0.04 7.32 7.21 2zdpA1 LYS 99 H -0.24 0.25 0.22 -0.55 8.42 8.09 2zdpA1 LYS 99 HA -0.26 0.28 1.09 -0.75 4.32 4.67 2zdpA1 LYS 99 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 2zdpA1 LYS 99 HB3 0.22 -0.01 0.03 -0.04 1.79 2.00 2zdpA1 LYS 99 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 2zdpA1 LYS 99 HG3 0.02 -0.07 -0.45 -0.04 1.46 0.91 2zdpA1 LYS 99 HD2 0.29 -0.02 -0.06 -0.04 1.69 1.86 2zdpA1 LYS 99 HD3 0.31 0.01 -0.08 -0.04 1.68 1.87 2zdpA1 LYS 99 HE2 0.06 0.02 -0.09 -0.04 2.99 2.93 2zdpA1 LYS 99 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 2zdpA1 TYR 100 H -0.45 0.53 0.35 -0.55 8.29 8.17 2zdpA1 TYR 100 HA -0.01 0.15 0.98 -0.75 4.56 4.93 2zdpA1 TYR 100 HB2 -0.19 -0.08 -0.00 -0.04 3.06 2.75 2zdpA1 TYR 100 HB3 -0.06 0.09 -0.10 -0.04 2.98 2.88 2zdpA1 TYR 100 HD2 -0.09 0.08 -0.17 -0.04 7.15 6.93 2zdpA1 TYR 100 HE2 -0.01 -0.00 -0.17 -0.04 6.85 6.63 2zdpA1 ASP 101 H 0.15 0.17 0.17 -0.55 8.40 8.34 2zdpA1 ASP 101 HA 0.25 0.15 0.85 -0.75 4.63 5.13 2zdpA1 ASP 101 HB2 0.18 -0.02 0.10 -0.04 2.71 2.93 2zdpA1 ASP 101 HB3 0.17 -0.02 0.12 -0.04 2.70 2.93 2zdpA1 ILE 102 H 0.16 0.70 0.13 -0.55 8.25 8.69 2zdpA1 ILE 102 HA 0.03 0.07 0.73 -0.75 4.18 4.26 2zdpA1 ILE 102 HB 0.04 0.01 -0.12 -0.04 1.89 1.77 2zdpA1 ILE 102 HG12 -0.04 0.03 -0.18 -0.04 1.49 1.26 2zdpA1 ILE 102 HG13 0.01 -0.05 -0.38 -0.04 1.21 0.75 2zdpA1 ILE 102 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.62 2zdpA1 ILE 102 HD13 -0.05 -0.01 -0.24 -0.04 0.88 0.54 2zdpA1 GLY 103 H 0.04 0.18 0.13 -0.55 8.43 8.23 2zdpA1 GLY 103 HA2 -0.29 0.13 0.59 -0.51 4.01 3.94 2zdpA1 GLY 103 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 2zdpA1 TYR 104 H 0.06 0.15 -0.04 -0.55 8.29 7.90 2zdpA1 TYR 104 HA -0.02 0.14 0.55 -0.75 4.56 4.48 2zdpA1 TYR 104 HB2 -0.01 0.14 -0.18 -0.04 3.06 2.97 2zdpA1 TYR 104 HB3 -0.00 -0.06 -0.10 -0.04 2.98 2.78 2zdpA1 TYR 104 HD2 0.01 0.01 -0.12 -0.04 7.15 7.02 2zdpA1 TYR 104 HE2 0.04 -0.01 -0.10 -0.04 6.85 6.74 2zdpA1 HIS 105 H -0.72 0.32 0.12 -0.55 8.41 7.58 2zdpA1 HIS 105 HA -0.21 0.11 0.69 -0.75 4.63 4.46 2zdpA1 HIS 105 HB2 -0.13 0.02 -0.17 -0.04 3.26 2.94 2zdpA1 HIS 105 HB3 -0.20 0.01 -0.03 -0.04 3.20 2.94 2zdpA1 HIS 105 HD2 -0.05 0.00 0.01 -0.04 6.97 6.89 2zdpA1 HIS 105 HE1 -0.08 0.01 -0.15 -0.04 7.75 7.49 2zdpA1 TYR 106 H -0.26 0.26 0.11 -0.55 8.29 7.84 2zdpA1 TYR 106 HA -0.41 0.17 0.77 -0.75 4.56 4.34 2zdpA1 TYR 106 HB2 -0.01 0.02 -0.09 -0.04 3.06 2.94 2zdpA1 TYR 106 HB3 -0.04 -0.02 0.05 -0.04 2.98 2.93 2zdpA1 TYR 106 HD2 0.01 -0.02 -0.26 -0.04 7.15 6.84 2zdpA1 TYR 106 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.65 2zdpA1 GLN 107 H -0.61 0.26 0.08 -0.55 8.47 7.64 2zdpA1 GLN 107 HA -0.07 0.14 0.86 -0.75 4.36 4.54 2zdpA1 GLN 107 HB2 -0.16 -0.00 -0.10 -0.04 2.15 1.84 2zdpA1 GLN 107 HB3 -0.18 -0.01 0.06 -0.04 2.02 1.84 2zdpA1 GLN 107 HG2 -0.06 0.10 -0.20 -0.04 2.40 2.20 2zdpA1 GLN 107 HG3 -0.00 -0.03 0.00 -0.04 2.39 2.31 2zdpA1 GLN 107 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 2zdpA1 GLN 107 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2zdpA1 LYS 108 H 0.05 0.14 -0.00 -0.55 8.42 8.06 2zdpA1 LYS 108 HA 0.01 0.13 0.25 -0.75 4.32 3.96 2zdpA1 LYS 108 HB2 0.14 0.00 0.05 -0.04 1.87 2.02 2zdpA1 LYS 108 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 2zdpA1 LYS 108 HG2 0.04 0.02 0.03 -0.04 1.46 1.51 2zdpA1 LYS 108 HG3 0.11 0.02 0.02 -0.04 1.46 1.57 2zdpA1 LYS 108 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.72 2zdpA1 LYS 108 HD3 0.04 0.00 0.01 -0.04 1.68 1.70 2zdpA1 LYS 108 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 2zdpA1 LYS 108 HE3 0.04 0.00 -0.00 -0.04 2.99 3.00