============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 2 1.040 -22.984 31.027 125.675 -99.200 -91.000 TRP6 2 1.020 -22.008 33.103 126.252 -99.200 -91.000 HIS 20 0.900 -34.501 40.330 125.510 -99.200 -91.000 TYR 21 0.840 -27.267 40.721 131.280 -99.200 -91.000 HIS 40 0.900 -13.736 28.714 113.310 -99.200 -91.000 TYR 47 0.840 -8.849 36.841 115.194 -99.200 -91.000 TYR 50 0.840 -18.613 39.133 113.424 -99.200 -91.000 TRP 67 1.040 -29.862 39.456 114.042 -99.200 -91.000 TRP6 67 1.020 -29.333 39.058 111.771 -99.200 -91.000 TYR 71 0.840 -15.361 45.946 115.775 -99.200 -91.000 TRP 74 1.040 -3.972 42.446 109.533 -99.200 -91.000 TRP6 74 1.020 -2.563 41.799 107.736 -99.200 -91.000 PHE 75 1.000 -7.537 39.363 107.382 -99.200 -91.000 HIS 82 0.900 -5.011 53.387 104.778 -99.200 -91.000 TYR 83 0.840 0.022 55.583 98.962 -99.200 -91.000 PHE 86 1.000 -6.596 57.847 105.842 -99.200 -91.000 TYR 99 0.840 4.683 50.795 97.218 -99.200 -91.000 TYR 100 0.840 -0.160 51.645 95.761 -99.200 -91.000 PHE 104 1.000 -3.558 48.881 105.405 -99.200 -91.000 TYR 114 0.840 -9.089 49.534 109.617 -99.200 -91.000 PHE 125 1.000 -22.371 26.678 115.865 -99.200 -91.000 PHE 127 1.000 -17.470 34.074 123.405 -99.200 -91.000 TRP 139 1.040 -3.063 50.626 120.213 -99.200 -91.000 TRP6 139 1.020 -3.663 48.353 120.436 -99.200 -91.000 PHE 152 1.000 -8.657 42.425 118.453 -99.200 -91.000 TYR 156 0.840 -9.407 55.948 110.333 -99.200 -91.000 PHE 165 1.000 -10.311 52.946 105.424 -99.200 -91.000 TYR 176 0.840 -26.494 56.045 117.708 -99.200 -91.000 TYR 188 0.840 -25.702 58.744 112.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhiA1 GLY 10 HA2 0.00 -0.00 0.14 -0.51 4.01 3.65 1zhiA1 GLY 10 HA3 -0.04 -0.05 0.21 -0.51 4.01 3.62 1zhiA1 TRP 11 H 0.27 0.28 0.15 -0.55 7.97 8.12 1zhiA1 TRP 11 HA -0.02 0.15 1.01 -0.75 4.62 5.01 1zhiA1 TRP 11 HB2 -0.02 -0.03 0.08 -0.04 3.23 3.21 1zhiA1 TRP 11 HB3 -0.03 0.04 -0.06 -0.04 3.23 3.14 1zhiA1 TRP 11 HD1 -0.02 0.04 -0.13 -0.04 7.22 7.07 1zhiA1 TRP 11 HE1 -0.07 0.07 -0.10 -0.04 10.20 10.06 1zhiA1 TRP 11 HE3 -0.06 0.03 -0.37 -0.04 7.59 7.14 1zhiA1 TRP 11 HZ2 -0.94 0.05 -0.11 -0.04 7.44 6.40 1zhiA1 TRP 11 HZ3 -0.13 0.11 -0.36 -0.04 7.13 6.70 1zhiA1 TRP 11 HH2 -0.61 -0.02 -0.17 -0.04 7.19 6.35 1zhiA1 GLU 12 H 0.17 0.74 0.35 -0.55 8.60 9.31 1zhiA1 GLU 12 HA 0.09 0.16 0.92 -0.75 4.29 4.71 1zhiA1 GLU 12 HB2 0.07 -0.02 0.02 -0.04 2.09 2.12 1zhiA1 GLU 12 HB3 0.05 0.05 0.05 -0.04 1.99 2.10 1zhiA1 GLU 12 HG2 0.03 0.02 -0.10 -0.04 2.34 2.25 1zhiA1 GLU 12 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.16 1zhiA1 ILE 13 H 0.05 0.17 0.19 -0.55 8.25 8.11 1zhiA1 ILE 13 HA 0.06 0.20 0.94 -0.75 4.18 4.62 1zhiA1 ILE 13 HB 0.03 -0.01 0.05 -0.04 1.89 1.92 1zhiA1 ILE 13 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.40 1zhiA1 ILE 13 HG13 0.06 -0.02 -0.17 -0.04 1.21 1.03 1zhiA1 ILE 13 HG23 0.07 0.00 -0.07 -0.04 0.93 0.89 1zhiA1 ILE 13 HD13 0.03 0.00 0.05 -0.04 0.88 0.93 1zhiA1 ILE 14 H -0.10 0.70 0.32 -0.55 8.25 8.61 1zhiA1 ILE 14 HA -0.13 0.14 0.92 -0.75 4.18 4.36 1zhiA1 ILE 14 HB -0.72 0.02 0.04 -0.04 1.89 1.18 1zhiA1 ILE 14 HG12 -0.06 0.05 -0.00 -0.04 1.49 1.44 1zhiA1 ILE 14 HG13 -0.02 -0.08 -0.51 -0.04 1.21 0.56 1zhiA1 ILE 14 HG23 -0.37 -0.00 -0.17 -0.04 0.93 0.35 1zhiA1 ILE 14 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 1zhiA1 THR 15 H -0.14 0.21 0.18 -0.55 8.28 7.98 1zhiA1 THR 15 HA -0.31 0.42 1.13 -0.75 4.39 4.87 1zhiA1 THR 15 HB -0.12 -0.03 0.08 -0.04 4.32 4.20 1zhiA1 THR 15 HG23 -0.49 0.02 -0.02 -0.04 1.22 0.69 1zhiA1 THR 16 H -0.20 0.67 0.36 -0.55 8.28 8.56 1zhiA1 THR 16 HA -0.07 0.00 0.91 -0.75 4.39 4.47 1zhiA1 THR 16 HB -0.01 0.16 -0.34 -0.04 4.32 4.08 1zhiA1 THR 16 HG23 -0.07 -0.01 -0.35 -0.04 1.22 0.74 1zhiA1 ASP 17 H -0.03 0.35 0.02 -0.55 8.40 8.19 1zhiA1 ASP 17 HA -0.04 0.17 0.70 -0.75 4.63 4.71 1zhiA1 ASP 17 HB2 -0.01 -0.09 0.16 -0.04 2.71 2.73 1zhiA1 ASP 17 HB3 -0.02 0.03 0.06 -0.04 2.70 2.72 1zhiA1 GLU 18 H -0.01 0.14 0.03 -0.55 8.60 8.22 1zhiA1 GLU 18 HA 0.00 0.21 0.79 -0.75 4.29 4.54 1zhiA1 GLU 18 HB2 0.00 -0.04 0.24 -0.04 2.09 2.25 1zhiA1 GLU 18 HB3 0.00 0.04 0.14 -0.04 1.99 2.13 1zhiA1 GLU 18 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1zhiA1 GLU 18 HG3 -0.00 0.10 -0.03 -0.04 2.34 2.37 1zhiA1 GLN 19 H 0.01 0.43 -0.50 -0.55 8.47 7.87 1zhiA1 GLN 19 HA 0.03 0.03 0.22 -0.75 4.36 3.89 1zhiA1 GLN 19 HB2 0.01 0.73 0.99 -0.04 2.15 3.84 1zhiA1 GLN 19 HB3 0.01 -0.16 0.19 -0.04 2.02 2.02 1zhiA1 GLN 19 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.35 1zhiA1 GLN 19 HG3 0.01 0.04 0.01 -0.04 2.39 2.42 1zhiA1 GLN 19 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1zhiA1 GLN 19 HE22 0.02 0.00 -0.03 -0.04 7.69 7.63 1zhiA1 GLY 20 H 0.01 0.11 -0.02 -0.55 8.43 7.98 1zhiA1 GLY 20 HA2 0.02 0.07 0.37 -0.51 4.01 3.97 1zhiA1 GLY 20 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 1zhiA1 ASN 21 H 0.01 0.07 0.15 -0.55 8.53 8.21 1zhiA1 ASN 21 HA -0.04 0.15 0.59 -0.75 4.76 4.71 1zhiA1 ASN 21 HB2 -0.01 -0.06 0.00 -0.04 2.88 2.76 1zhiA1 ASN 21 HB3 -0.04 0.13 0.10 -0.04 2.79 2.94 1zhiA1 ASN 21 HD21 0.05 0.02 0.00 -0.04 7.03 7.06 1zhiA1 ASN 21 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 1zhiA1 ILE 22 H -0.06 0.70 0.37 -0.55 8.25 8.70 1zhiA1 ILE 22 HA -0.02 0.08 0.84 -0.75 4.18 4.32 1zhiA1 ILE 22 HB -0.06 0.02 -0.01 -0.04 1.89 1.80 1zhiA1 ILE 22 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.30 1zhiA1 ILE 22 HG13 -0.05 -0.10 -0.26 -0.04 1.21 0.76 1zhiA1 ILE 22 HG23 -0.02 0.07 -0.03 -0.04 0.93 0.90 1zhiA1 ILE 22 HD13 -0.06 0.01 -0.38 -0.04 0.88 0.41 1zhiA1 ILE 23 H -0.02 0.09 0.08 -0.55 8.25 7.85 1zhiA1 ILE 23 HA -0.01 0.12 0.57 -0.75 4.18 4.10 1zhiA1 ILE 23 HB -0.01 0.01 0.05 -0.04 1.89 1.90 1zhiA1 ILE 23 HG12 -0.00 -0.20 0.16 -0.04 1.49 1.41 1zhiA1 ILE 23 HG13 -0.00 0.01 0.03 -0.04 1.21 1.21 1zhiA1 ILE 23 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.61 1zhiA1 ILE 23 HD13 -0.00 0.03 -0.05 -0.04 0.88 0.81 1zhiA1 ASP 24 H -0.01 0.17 0.14 -0.55 8.40 8.15 1zhiA1 ASP 24 HA -0.00 0.06 0.87 -0.75 4.63 4.80 1zhiA1 ASP 24 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 1zhiA1 ASP 24 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 1zhiA1 GLY 25 H -0.00 -0.21 0.13 -0.55 8.43 7.80 1zhiA1 GLY 25 HA2 0.00 0.08 0.31 -0.51 4.01 3.89 1zhiA1 GLY 25 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 1zhiA1 GLY 26 H -0.00 -0.12 0.09 -0.55 8.43 7.86 1zhiA1 GLY 26 HA2 0.00 0.15 0.28 -0.51 4.01 3.93 1zhiA1 GLY 26 HA3 -0.00 0.12 0.20 -0.51 4.01 3.82 1zhiA1 THR 37 HA -0.06 0.05 0.41 -0.75 4.39 4.04 1zhiA1 THR 37 HB -0.12 0.05 0.12 -0.04 4.32 4.33 1zhiA1 THR 37 HG23 -0.03 -0.03 0.77 -0.04 1.22 1.89 1zhiA1 GLU 38 H -0.09 0.46 0.28 -0.55 8.60 8.71 1zhiA1 GLU 38 HA 0.00 0.10 0.76 -0.75 4.29 4.40 1zhiA1 GLU 38 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1zhiA1 GLU 38 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1zhiA1 GLU 38 HG2 0.09 -0.02 0.02 -0.04 2.34 2.39 1zhiA1 GLU 38 HG3 0.10 0.03 0.06 -0.04 2.34 2.49 1zhiA1 HIS 39 H 0.14 0.16 0.31 -0.55 8.41 8.48 1zhiA1 HIS 39 HA -0.08 0.33 1.14 -0.75 4.63 5.26 1zhiA1 HIS 39 HB2 0.01 -0.04 0.21 -0.04 3.26 3.40 1zhiA1 HIS 39 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.18 1zhiA1 HIS 39 HD2 0.00 0.04 0.07 -0.04 6.97 7.03 1zhiA1 HIS 39 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.61 1zhiA1 TYR 40 H -0.20 0.68 0.39 -0.55 8.29 8.62 1zhiA1 TYR 40 HA 0.06 0.09 0.47 -0.75 4.56 4.43 1zhiA1 TYR 40 HB2 0.06 0.13 0.05 -0.04 3.06 3.26 1zhiA1 TYR 40 HB3 0.05 0.01 0.05 -0.04 2.98 3.05 1zhiA1 TYR 40 HD2 0.05 0.03 -0.40 -0.04 7.15 6.79 1zhiA1 TYR 40 HE2 0.03 0.00 -0.16 -0.04 6.85 6.69 1zhiA1 LEU 41 H 0.25 0.67 0.37 -0.55 8.37 9.11 1zhiA1 LEU 41 HA 0.23 0.33 1.10 -0.75 4.35 5.26 1zhiA1 LEU 41 HB2 0.03 -0.07 0.09 -0.04 1.64 1.65 1zhiA1 LEU 41 HB3 0.30 0.03 0.01 -0.04 1.64 1.93 1zhiA1 LEU 41 HG 0.00 -0.05 -0.13 -0.04 1.64 1.42 1zhiA1 LEU 41 HD13 -0.39 -0.02 -0.10 -0.04 0.93 0.39 1zhiA1 LEU 41 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1zhiA1 LYS 42 H 0.30 0.47 0.27 -0.55 8.42 8.91 1zhiA1 LYS 42 HA 0.20 0.43 1.01 -0.75 4.32 5.21 1zhiA1 LYS 42 HB2 0.28 -0.01 -0.13 -0.04 1.87 1.97 1zhiA1 LYS 42 HB3 0.12 -0.08 -0.02 -0.04 1.79 1.78 1zhiA1 LYS 42 HG2 -0.01 0.10 -0.24 -0.04 1.46 1.26 1zhiA1 LYS 42 HG3 0.06 0.08 -0.11 -0.04 1.46 1.45 1zhiA1 LYS 42 HD2 0.08 -0.00 -0.09 -0.04 1.69 1.64 1zhiA1 LYS 42 HD3 0.07 -0.06 -0.13 -0.04 1.68 1.52 1zhiA1 LYS 42 HE2 -0.01 -0.05 -0.19 -0.04 2.99 2.70 1zhiA1 LYS 42 HE3 -0.02 0.07 -0.10 -0.04 2.99 2.90 1zhiA1 ARG 43 H -0.25 0.51 0.17 -0.55 8.46 8.34 1zhiA1 ARG 43 HA -0.87 0.21 0.92 -0.75 4.34 3.85 1zhiA1 ARG 43 HB2 -1.36 0.07 0.12 -0.04 1.90 0.68 1zhiA1 ARG 43 HB3 -0.54 -0.31 0.13 -0.04 1.80 1.04 1zhiA1 ARG 43 HG2 -1.01 0.12 0.14 -0.04 1.67 0.89 1zhiA1 ARG 43 HG3 -2.35 0.06 -0.00 -0.04 1.67 -0.67 1zhiA1 ARG 43 HD2 -0.35 -0.19 0.03 -0.04 3.22 2.67 1zhiA1 ARG 43 HD3 -0.35 0.01 0.04 -0.04 3.22 2.87 1zhiA1 SER 44 H -0.33 0.51 0.27 -0.55 8.46 8.36 1zhiA1 SER 44 HA -0.10 0.10 0.33 -0.75 4.49 4.06 1zhiA1 SER 44 HB2 -0.12 -0.00 0.14 -0.04 3.95 3.92 1zhiA1 SER 44 HB3 -0.07 0.01 -0.00 -0.04 3.93 3.83 1zhiA1 SER 45 H -0.21 0.07 -0.03 -0.55 8.46 7.74 1zhiA1 SER 45 HA -0.08 0.07 0.35 -0.75 4.49 4.07 1zhiA1 SER 45 HB2 -0.17 -0.13 0.11 -0.04 3.95 3.72 1zhiA1 SER 45 HB3 -0.07 0.05 -0.01 -0.04 3.93 3.85 1zhiA1 ASP 46 H -0.14 -0.11 -0.11 -0.55 8.40 7.49 1zhiA1 ASP 46 HA -0.04 0.29 0.93 -0.75 4.63 5.05 1zhiA1 ASP 46 HB2 -0.02 0.02 -0.09 -0.04 2.71 2.57 1zhiA1 ASP 46 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 1zhiA1 GLY 47 H -0.13 -0.10 0.11 -0.55 8.43 7.76 1zhiA1 GLY 47 HA2 -0.06 0.15 0.29 -0.51 4.01 3.88 1zhiA1 GLY 47 HA3 -0.03 0.21 0.85 -0.51 4.01 4.53 1zhiA1 ILE 48 H -0.09 -0.11 0.12 -0.55 8.25 7.62 1zhiA1 ILE 48 HA 0.04 0.08 0.53 -0.75 4.18 4.07 1zhiA1 ILE 48 HB -0.12 -0.09 0.09 -0.04 1.89 1.73 1zhiA1 ILE 48 HG12 -0.07 -0.18 0.13 -0.04 1.49 1.33 1zhiA1 ILE 48 HG13 0.08 0.06 0.03 -0.04 1.21 1.34 1zhiA1 ILE 48 HG23 0.23 0.03 -0.11 -0.04 0.93 1.04 1zhiA1 ILE 48 HD13 0.08 0.03 0.01 -0.04 0.88 0.96 1zhiA1 LYS 49 H 0.03 0.15 0.26 -0.55 8.42 8.31 1zhiA1 LYS 49 HA 0.10 0.35 1.01 -0.75 4.32 5.02 1zhiA1 LYS 49 HB2 -0.09 -0.03 0.16 -0.04 1.87 1.86 1zhiA1 LYS 49 HB3 -0.25 -0.03 -0.06 -0.04 1.79 1.41 1zhiA1 LYS 49 HG2 -0.32 -0.00 -0.05 -0.04 1.46 1.05 1zhiA1 LYS 49 HG3 -0.04 0.09 -0.10 -0.04 1.46 1.37 1zhiA1 LYS 49 HD2 -0.13 -0.01 -0.00 -0.04 1.69 1.51 1zhiA1 LYS 49 HD3 -0.42 -0.02 -0.05 -0.04 1.68 1.15 1zhiA1 LYS 49 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1zhiA1 LYS 49 HE3 0.00 0.03 -0.05 -0.04 2.99 2.94 1zhiA1 LEU 50 H 0.18 0.74 0.27 -0.55 8.37 9.02 1zhiA1 LEU 50 HA 0.07 0.15 0.89 -0.75 4.35 4.72 1zhiA1 LEU 50 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.64 1zhiA1 LEU 50 HB3 -0.02 -0.00 -0.06 -0.04 1.64 1.51 1zhiA1 LEU 50 HG 0.21 -0.02 -0.37 -0.04 1.64 1.42 1zhiA1 LEU 50 HD13 -0.54 -0.01 -0.15 -0.04 0.93 0.19 1zhiA1 LEU 50 HD23 0.17 0.07 -0.09 -0.04 0.89 1.00 1zhiA1 GLY 51 H 0.06 0.26 0.13 -0.55 8.43 8.34 1zhiA1 GLY 51 HA2 0.11 0.11 0.56 -0.51 4.01 4.27 1zhiA1 GLY 51 HA3 0.11 0.13 0.39 -0.51 4.01 4.12 1zhiA1 ARG 52 H 0.09 0.19 0.12 -0.55 8.46 8.30 1zhiA1 ARG 52 HA 0.06 0.04 0.18 -0.75 4.34 3.87 1zhiA1 ARG 52 HB2 0.06 -0.03 0.15 -0.04 1.90 2.05 1zhiA1 ARG 52 HB3 0.04 0.09 -0.15 -0.04 1.80 1.74 1zhiA1 ARG 52 HG2 0.05 0.04 -0.24 -0.04 1.67 1.49 1zhiA1 ARG 52 HG3 0.06 -0.25 -0.12 -0.04 1.67 1.32 1zhiA1 ARG 52 HD2 0.01 0.31 0.11 -0.04 3.22 3.61 1zhiA1 ARG 52 HD3 0.03 -0.15 0.11 -0.04 3.22 3.17 1zhiA1 GLY 53 H 0.07 0.58 0.27 -0.55 8.43 8.81 1zhiA1 GLY 53 HA2 0.08 -0.04 0.40 -0.51 4.01 3.95 1zhiA1 GLY 53 HA3 0.07 0.17 0.76 -0.51 4.01 4.50 1zhiA1 ASP 54 H 0.08 0.57 -0.05 -0.55 8.40 8.46 1zhiA1 ASP 54 HA 0.10 0.09 0.72 -0.75 4.63 4.78 1zhiA1 ASP 54 HB2 0.08 -0.02 0.19 -0.04 2.71 2.92 1zhiA1 ASP 54 HB3 0.11 0.05 0.10 -0.04 2.70 2.91 1zhiA1 SER 55 H 0.13 0.24 0.32 -0.55 8.46 8.61 1zhiA1 SER 55 HA 0.21 0.32 1.28 -0.75 4.49 5.54 1zhiA1 SER 55 HB2 0.12 0.03 0.11 -0.04 3.95 4.17 1zhiA1 SER 55 HB3 0.11 -0.01 -0.04 -0.04 3.93 3.96 1zhiA1 VAL 56 H 0.21 0.61 0.38 -0.55 8.24 8.89 1zhiA1 VAL 56 HA 0.16 0.11 1.20 -0.75 4.13 4.85 1zhiA1 VAL 56 HB 0.26 0.07 -0.11 -0.04 2.12 2.30 1zhiA1 VAL 56 HG13 0.33 -0.01 -0.23 -0.04 0.97 1.01 1zhiA1 VAL 56 HG23 0.18 -0.01 -0.08 -0.04 0.95 1.00 1zhiA1 VAL 57 H -0.03 0.72 0.32 -0.55 8.24 8.70 1zhiA1 VAL 57 HA 0.02 0.22 0.93 -0.75 4.13 4.54 1zhiA1 VAL 57 HB -0.17 -0.10 0.15 -0.04 2.12 1.96 1zhiA1 VAL 57 HG13 -0.34 0.01 -0.13 -0.04 0.97 0.47 1zhiA1 VAL 57 HG23 -0.02 0.05 -0.11 -0.04 0.95 0.82 1zhiA1 MET 58 H 0.17 0.95 0.40 -0.55 8.47 9.44 1zhiA1 MET 58 HA 0.07 0.15 0.98 -0.75 4.52 4.96 1zhiA1 MET 58 HB2 0.42 -0.03 -0.05 -0.04 2.15 2.45 1zhiA1 MET 58 HB3 0.11 0.07 -0.09 -0.04 2.03 2.07 1zhiA1 MET 58 HG2 0.26 0.05 -0.45 -0.04 2.63 2.45 1zhiA1 MET 58 HG3 -0.00 -0.04 -0.22 -0.04 2.56 2.26 1zhiA1 MET 58 HE3 -0.08 -0.02 -0.29 -0.04 2.10 1.67 1zhiA1 HIS 59 H 0.18 0.86 0.30 -0.55 8.41 9.21 1zhiA1 HIS 59 HA 0.12 0.02 0.61 -0.75 4.63 4.63 1zhiA1 HIS 59 HB2 0.08 0.06 0.08 -0.04 3.26 3.44 1zhiA1 HIS 59 HB3 0.09 0.01 0.21 -0.04 3.20 3.46 1zhiA1 HIS 59 HD2 0.11 -0.05 -0.11 -0.04 6.97 6.88 1zhiA1 HIS 59 HE1 0.06 0.05 -0.14 -0.04 7.75 7.67 1zhiA1 ASN 60 H -0.27 0.33 0.09 -0.55 8.53 8.14 1zhiA1 ASN 60 HA -0.10 0.12 0.92 -0.75 4.76 4.95 1zhiA1 ASN 60 HB2 0.03 0.02 -0.04 -0.04 2.88 2.85 1zhiA1 ASN 60 HB3 -0.05 0.39 0.28 -0.04 2.79 3.37 1zhiA1 ASN 60 HD21 0.04 0.02 -0.02 -0.04 7.03 7.02 1zhiA1 ASN 60 HD22 0.06 0.05 -0.06 -0.04 7.74 7.75 1zhiA1 GLU 61 H -0.17 0.23 -0.00 -0.55 8.60 8.12 1zhiA1 GLU 61 HA -0.12 0.11 0.33 -0.75 4.29 3.86 1zhiA1 GLU 61 HB2 0.21 0.03 0.05 -0.04 2.09 2.35 1zhiA1 GLU 61 HB3 0.06 -0.01 0.06 -0.04 1.99 2.06 1zhiA1 GLU 61 HG2 0.12 0.01 -0.02 -0.04 2.34 2.41 1zhiA1 GLU 61 HG3 0.07 0.03 -0.12 -0.04 2.34 2.27 1zhiA1 ALA 62 H -0.03 0.03 -0.19 -0.55 8.40 7.67 1zhiA1 ALA 62 HA 0.00 0.15 0.46 -0.75 4.34 4.19 1zhiA1 ALA 62 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1zhiA1 ALA 63 H -0.03 0.01 -0.16 -0.55 8.40 7.67 1zhiA1 ALA 63 HA -0.02 0.14 0.59 -0.75 4.34 4.29 1zhiA1 ALA 63 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1zhiA1 GLY 64 H -0.05 0.17 -0.41 -0.55 8.43 7.60 1zhiA1 GLY 64 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 1zhiA1 GLY 64 HA3 -0.03 0.06 0.43 -0.51 4.01 3.96 1zhiA1 THR 65 H -0.06 0.29 -0.14 -0.55 8.28 7.81 1zhiA1 THR 65 HA 0.02 0.07 0.49 -0.75 4.39 4.22 1zhiA1 THR 65 HB -0.16 0.13 -0.24 -0.04 4.32 4.01 1zhiA1 THR 65 HG23 -0.10 0.03 -0.21 -0.04 1.22 0.90 1zhiA1 TYR 66 H -0.12 0.13 0.13 -0.55 8.29 7.88 1zhiA1 TYR 66 HA 0.02 0.05 0.78 -0.75 4.56 4.66 1zhiA1 TYR 66 HB2 0.06 0.11 0.02 -0.04 3.06 3.21 1zhiA1 TYR 66 HB3 0.09 -0.05 0.01 -0.04 2.98 2.98 1zhiA1 TYR 66 HD2 0.06 0.00 -0.28 -0.04 7.15 6.89 1zhiA1 TYR 66 HE2 0.08 -0.01 -0.10 -0.04 6.85 6.78 1zhiA1 SER 67 H 0.22 0.66 0.35 -0.55 8.46 9.15 1zhiA1 SER 67 HA -0.06 0.17 0.88 -0.75 4.49 4.73 1zhiA1 SER 67 HB2 0.15 -0.04 -0.01 -0.04 3.95 4.01 1zhiA1 SER 67 HB3 -0.45 0.08 0.01 -0.04 3.93 3.53 1zhiA1 VAL 68 H -0.21 0.23 0.13 -0.55 8.24 7.84 1zhiA1 VAL 68 HA 0.00 0.38 1.08 -0.75 4.13 4.84 1zhiA1 VAL 68 HB -0.28 -0.05 -0.07 -0.04 2.12 1.68 1zhiA1 VAL 68 HG13 -0.26 0.00 -0.20 -0.04 0.97 0.47 1zhiA1 VAL 68 HG23 -0.42 0.01 -0.21 -0.04 0.95 0.29 1zhiA1 TYR 69 H 0.29 0.54 0.31 -0.55 8.29 8.88 1zhiA1 TYR 69 HA 0.10 0.18 0.84 -0.75 4.56 4.93 1zhiA1 TYR 69 HB2 0.05 -0.09 -0.15 -0.04 3.06 2.83 1zhiA1 TYR 69 HB3 0.02 0.09 -0.18 -0.04 2.98 2.86 1zhiA1 TYR 69 HD2 0.02 0.07 -0.33 -0.04 7.15 6.87 1zhiA1 TYR 69 HE2 0.01 0.01 -0.18 -0.04 6.85 6.65 1zhiA1 MET 70 H -0.04 0.61 0.22 -0.55 8.47 8.71 1zhiA1 MET 70 HA 0.20 0.24 0.92 -0.75 4.52 5.13 1zhiA1 MET 70 HB2 0.11 -0.03 -0.04 -0.04 2.15 2.15 1zhiA1 MET 70 HB3 -0.07 -0.05 0.10 -0.04 2.03 1.97 1zhiA1 MET 70 HG2 0.08 0.13 -0.34 -0.04 2.63 2.46 1zhiA1 MET 70 HG3 0.12 0.11 -0.25 -0.04 2.56 2.50 1zhiA1 MET 70 HE3 0.16 -0.01 -0.08 -0.04 2.10 2.14 1zhiA1 ILE 71 H 0.11 0.77 0.20 -0.55 8.25 8.78 1zhiA1 ILE 71 HA 0.06 -0.00 0.46 -0.75 4.18 3.94 1zhiA1 ILE 71 HB 0.07 0.14 0.05 -0.04 1.89 2.11 1zhiA1 ILE 71 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.24 1zhiA1 ILE 71 HG13 0.06 -0.03 -0.11 -0.04 1.21 1.09 1zhiA1 ILE 71 HG23 0.04 -0.02 -0.38 -0.04 0.93 0.54 1zhiA1 ILE 71 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 1zhiA1 GLN 72 H 0.09 0.56 0.54 -0.55 8.47 9.11 1zhiA1 GLN 72 HA 0.06 0.19 0.96 -0.75 4.36 4.82 1zhiA1 GLN 72 HB2 0.06 0.00 -0.05 -0.04 2.15 2.13 1zhiA1 GLN 72 HB3 0.10 -0.03 -0.10 -0.04 2.02 1.95 1zhiA1 GLN 72 HG2 0.04 0.06 0.11 -0.04 2.40 2.57 1zhiA1 GLN 72 HG3 0.04 -0.00 -0.04 -0.04 2.39 2.35 1zhiA1 GLN 72 HE21 -0.06 -0.08 -0.14 -0.04 6.97 6.65 1zhiA1 GLN 72 HE22 0.00 0.06 0.01 -0.04 7.69 7.73 1zhiA1 GLU 73 H 0.13 0.56 0.30 -0.55 8.60 9.05 1zhiA1 GLU 73 HA 0.07 0.12 0.45 -0.75 4.29 4.17 1zhiA1 GLU 73 HB2 0.03 0.16 -0.02 -0.04 2.09 2.22 1zhiA1 GLU 73 HB3 0.10 -0.10 0.06 -0.04 1.99 2.01 1zhiA1 GLU 73 HG2 0.06 -0.07 -0.32 -0.04 2.34 1.97 1zhiA1 GLU 73 HG3 0.03 0.10 0.07 -0.04 2.34 2.50 1zhiA1 LEU 74 H 0.07 0.24 0.09 -0.55 8.37 8.22 1zhiA1 LEU 74 HA 0.02 0.22 0.96 -0.75 4.35 4.80 1zhiA1 LEU 74 HB2 0.08 0.07 0.19 -0.04 1.64 1.94 1zhiA1 LEU 74 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 1zhiA1 LEU 74 HG 0.04 -0.08 -0.11 -0.04 1.64 1.45 1zhiA1 LEU 74 HD13 0.08 0.08 -0.17 -0.04 0.93 0.88 1zhiA1 LEU 74 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.73 1zhiA1 ARG 75 H 0.14 0.42 -0.00 -0.55 8.46 8.46 1zhiA1 ARG 75 HA -0.04 0.06 0.46 -0.75 4.34 4.07 1zhiA1 ARG 75 HB2 0.26 0.02 0.10 -0.04 1.90 2.23 1zhiA1 ARG 75 HB3 0.16 -0.09 0.10 -0.04 1.80 1.93 1zhiA1 ARG 75 HG2 0.00 0.07 -0.04 -0.04 1.67 1.65 1zhiA1 ARG 75 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 1zhiA1 ARG 75 HD2 0.08 -0.03 -0.04 -0.04 3.22 3.18 1zhiA1 ARG 75 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1zhiA1 LEU 76 H -0.27 0.24 0.27 -0.55 8.37 8.06 1zhiA1 LEU 76 HA -0.12 0.07 0.77 -0.75 4.35 4.32 1zhiA1 LEU 76 HB2 -0.48 0.08 0.09 -0.04 1.64 1.29 1zhiA1 LEU 76 HB3 -0.21 0.01 0.18 -0.04 1.64 1.58 1zhiA1 LEU 76 HG -0.04 -0.08 -0.30 -0.04 1.64 1.18 1zhiA1 LEU 76 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 1zhiA1 LEU 76 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 1zhiA1 ASN 77 H -0.03 0.65 0.24 -0.55 8.53 8.85 1zhiA1 ASN 77 HA 0.00 0.10 0.58 -0.75 4.76 4.69 1zhiA1 ASN 77 HB2 0.02 0.06 0.08 -0.04 2.88 3.00 1zhiA1 ASN 77 HB3 0.01 -0.04 0.28 -0.04 2.79 3.00 1zhiA1 ASN 77 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 1zhiA1 ASN 77 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1zhiA1 THR 78 H -0.00 0.40 0.13 -0.55 8.28 8.25 1zhiA1 THR 78 HA 0.00 0.02 0.49 -0.75 4.39 4.15 1zhiA1 THR 78 HB 0.00 0.02 0.05 -0.04 4.32 4.36 1zhiA1 THR 78 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1zhiA1 LEU 79 H 0.01 0.06 -0.23 -0.55 8.37 7.66 1zhiA1 LEU 79 HA 0.01 0.08 0.43 -0.75 4.35 4.11 1zhiA1 LEU 79 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 1zhiA1 LEU 79 HB3 0.02 -0.07 -0.04 -0.04 1.64 1.51 1zhiA1 LEU 79 HG 0.01 0.06 -0.13 -0.04 1.64 1.54 1zhiA1 LEU 79 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1zhiA1 LEU 79 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 1zhiA1 ASN 80 H 0.01 -0.01 -0.74 -0.55 8.53 7.24 1zhiA1 ASN 80 HA 0.01 0.17 0.64 -0.75 4.76 4.83 1zhiA1 ASN 80 HB2 0.01 -0.11 -0.18 -0.04 2.88 2.56 1zhiA1 ASN 80 HB3 0.00 -0.13 0.03 -0.04 2.79 2.65 1zhiA1 ASN 80 HD21 0.01 0.00 -0.08 -0.04 7.03 6.92 1zhiA1 ASN 80 HD22 0.01 -0.04 -0.12 -0.04 7.74 7.56 1zhiA1 ASN 81 H 0.00 0.04 0.25 -0.55 8.53 8.27 1zhiA1 ASN 81 HA 0.00 -0.04 0.27 -0.75 4.76 4.24 1zhiA1 ASN 81 HB2 0.01 0.25 0.42 -0.04 2.88 3.52 1zhiA1 ASN 81 HB3 0.01 -0.02 0.32 -0.04 2.79 3.05 1zhiA1 ASN 81 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 1zhiA1 ASN 81 HD22 0.01 0.03 0.06 -0.04 7.74 7.80 1zhiA1 VAL 82 H -0.00 0.31 0.11 -0.55 8.24 8.11 1zhiA1 VAL 82 HA -0.01 0.19 0.67 -0.75 4.13 4.23 1zhiA1 VAL 82 HB -0.00 0.01 -0.25 -0.04 2.12 1.84 1zhiA1 VAL 82 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.67 1zhiA1 VAL 82 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 1zhiA1 VAL 83 H -0.03 0.20 0.11 -0.55 8.24 7.97 1zhiA1 VAL 83 HA -0.05 0.16 0.89 -0.75 4.13 4.38 1zhiA1 VAL 83 HB -0.08 -0.01 -0.08 -0.04 2.12 1.90 1zhiA1 VAL 83 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.68 1zhiA1 VAL 83 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.86 1zhiA1 GLU 84 H -0.02 0.74 0.31 -0.55 8.60 9.08 1zhiA1 GLU 84 HA -0.20 0.12 0.90 -0.75 4.29 4.36 1zhiA1 GLU 84 HB2 0.21 0.01 0.19 -0.04 2.09 2.45 1zhiA1 GLU 84 HB3 -0.12 -0.02 -0.01 -0.04 1.99 1.80 1zhiA1 GLU 84 HG2 -0.05 0.03 -0.08 -0.04 2.34 2.20 1zhiA1 GLU 84 HG3 0.03 -0.01 -0.14 -0.04 2.34 2.19 1zhiA1 LEU 85 H -0.35 0.26 0.16 -0.55 8.37 7.89 1zhiA1 LEU 85 HA -0.10 0.19 0.94 -0.75 4.35 4.63 1zhiA1 LEU 85 HB2 -0.22 0.00 -0.04 -0.04 1.64 1.35 1zhiA1 LEU 85 HB3 -0.30 0.15 0.22 -0.04 1.64 1.67 1zhiA1 LEU 85 HG -0.21 -0.05 -0.17 -0.04 1.64 1.16 1zhiA1 LEU 85 HD13 -0.10 0.02 -0.16 -0.04 0.93 0.65 1zhiA1 LEU 85 HD23 -0.30 -0.00 -0.16 -0.04 0.89 0.38 1zhiA1 TRP 86 H 0.16 0.75 0.36 -0.55 7.97 8.69 1zhiA1 TRP 86 HA -0.09 0.29 1.02 -0.75 4.62 5.09 1zhiA1 TRP 86 HB2 -0.04 0.01 0.19 -0.04 3.23 3.34 1zhiA1 TRP 86 HB3 -0.04 0.02 -0.02 -0.04 3.23 3.14 1zhiA1 TRP 86 HD1 -0.06 0.04 -0.07 -0.04 7.22 7.09 1zhiA1 TRP 86 HE1 -0.05 -0.00 -0.06 -0.04 10.20 10.05 1zhiA1 TRP 86 HE3 -0.05 0.05 -0.33 -0.04 7.59 7.22 1zhiA1 TRP 86 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.32 1zhiA1 TRP 86 HZ3 -0.03 0.06 -0.24 -0.04 7.13 6.87 1zhiA1 TRP 86 HH2 -0.03 0.02 -0.06 -0.04 7.19 7.08 1zhiA1 ALA 87 H 0.11 0.67 0.37 -0.55 8.40 9.00 1zhiA1 ALA 87 HA 0.10 -0.02 0.98 -0.75 4.34 4.65 1zhiA1 ALA 87 HB3 0.00 0.01 -0.32 -0.04 1.41 1.07 1zhiA1 LEU 88 H 0.07 0.77 0.26 -0.55 8.37 8.92 1zhiA1 LEU 88 HA 0.06 0.15 0.60 -0.75 4.35 4.41 1zhiA1 LEU 88 HB2 -0.07 -0.07 0.14 -0.04 1.64 1.59 1zhiA1 LEU 88 HB3 -0.08 0.24 0.03 -0.04 1.64 1.79 1zhiA1 LEU 88 HG 0.04 -0.11 -0.10 -0.04 1.64 1.43 1zhiA1 LEU 88 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 1zhiA1 LEU 88 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1zhiA1 THR 89 H 0.03 0.47 0.19 -0.55 8.28 8.42 1zhiA1 THR 89 HA -0.01 0.05 0.55 -0.75 4.39 4.22 1zhiA1 THR 89 HB 0.00 -0.12 0.14 -0.04 4.32 4.30 1zhiA1 THR 89 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 1zhiA1 TYR 90 H -0.17 0.56 0.38 -0.55 8.29 8.51 1zhiA1 TYR 90 HA -0.04 0.14 0.79 -0.75 4.56 4.70 1zhiA1 TYR 90 HB2 -0.22 0.07 0.01 -0.04 3.06 2.88 1zhiA1 TYR 90 HB3 -0.12 0.02 -0.13 -0.04 2.98 2.71 1zhiA1 TYR 90 HD2 -0.08 -0.02 -0.66 -0.04 7.15 6.34 1zhiA1 TYR 90 HE2 0.00 0.00 -0.42 -0.04 6.85 6.39 1zhiA1 LEU 91 H 0.16 0.79 0.27 -0.55 8.37 9.04 1zhiA1 LEU 91 HA -0.09 0.12 0.86 -0.75 4.35 4.48 1zhiA1 LEU 91 HB2 0.23 -0.07 0.04 -0.04 1.64 1.80 1zhiA1 LEU 91 HB3 -0.03 0.07 -0.10 -0.04 1.64 1.53 1zhiA1 LEU 91 HG 0.01 0.05 -0.14 -0.04 1.64 1.52 1zhiA1 LEU 91 HD13 -0.10 0.02 -0.16 -0.04 0.93 0.64 1zhiA1 LEU 91 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.72 1zhiA1 ARG 92 H -0.36 0.15 0.10 -0.55 8.46 7.80 1zhiA1 ARG 92 HA -0.00 0.30 0.88 -0.75 4.34 4.76 1zhiA1 ARG 92 HB2 -0.92 -0.00 0.08 -0.04 1.90 1.02 1zhiA1 ARG 92 HB3 -0.39 -0.05 0.10 -0.04 1.80 1.42 1zhiA1 ARG 92 HG2 0.01 0.10 -0.00 -0.04 1.67 1.73 1zhiA1 ARG 92 HG3 -0.17 -0.07 -0.15 -0.04 1.67 1.25 1zhiA1 ARG 92 HD2 -0.21 -0.02 -0.07 -0.04 3.22 2.87 1zhiA1 ARG 92 HD3 -0.17 0.04 0.04 -0.04 3.22 3.09 1zhiA1 TRP 93 H 0.35 0.28 0.12 -0.55 7.97 8.18 1zhiA1 TRP 93 HA 0.35 0.07 0.12 -0.75 4.62 4.41 1zhiA1 TRP 93 HB2 0.24 0.00 -0.05 -0.04 3.23 3.38 1zhiA1 TRP 93 HB3 0.15 0.15 0.05 -0.04 3.23 3.55 1zhiA1 TRP 93 HD1 0.15 0.20 0.17 -0.04 7.22 7.71 1zhiA1 TRP 93 HE1 0.23 0.03 0.06 -0.04 10.20 10.48 1zhiA1 TRP 93 HE3 0.28 -0.03 -0.30 -0.04 7.59 7.50 1zhiA1 TRP 93 HZ2 0.07 0.00 0.02 -0.04 7.44 7.49 1zhiA1 TRP 93 HZ3 0.15 -0.04 0.01 -0.04 7.13 7.21 1zhiA1 TRP 93 HH2 0.06 -0.01 0.02 -0.04 7.19 7.23 1zhiA1 PHE 94 H -1.49 0.07 -0.27 -0.55 8.34 6.10 1zhiA1 PHE 94 HA -0.39 0.11 0.39 -0.75 4.62 3.97 1zhiA1 PHE 94 HB2 -0.63 0.03 0.12 -0.04 3.15 2.63 1zhiA1 PHE 94 HB3 -2.11 -0.00 0.07 -0.04 3.06 0.98 1zhiA1 PHE 94 HD2 -1.14 0.01 -0.11 -0.04 7.28 6.00 1zhiA1 PHE 94 HE2 -0.29 0.02 -0.04 -0.04 7.38 7.04 1zhiA1 PHE 94 HZ -0.28 0.07 -0.04 -0.04 7.32 7.02 1zhiA1 GLU 95 H -0.62 0.52 -0.37 -0.55 8.60 7.58 1zhiA1 GLU 95 HA -0.18 0.15 0.74 -0.75 4.29 4.25 1zhiA1 GLU 95 HB2 -0.33 0.03 0.05 -0.04 2.09 1.81 1zhiA1 GLU 95 HB3 -0.20 0.02 0.11 -0.04 1.99 1.88 1zhiA1 GLU 95 HG2 -0.20 0.05 -0.04 -0.04 2.34 2.10 1zhiA1 GLU 95 HG3 -1.17 -0.11 -0.11 -0.04 2.34 0.92 1zhiA1 VAL 96 H -0.18 0.32 -0.23 -0.55 8.24 7.61 1zhiA1 VAL 96 HA -0.16 0.02 0.63 -0.75 4.13 3.85 1zhiA1 VAL 96 HB -0.49 0.19 0.09 -0.04 2.12 1.87 1zhiA1 VAL 96 HG13 -0.72 -0.05 -0.29 -0.04 0.97 -0.13 1zhiA1 VAL 96 HG23 -0.32 -0.02 -0.11 -0.04 0.95 0.45 1zhiA1 ASN 97 H -0.08 0.54 0.31 -0.55 8.53 8.75 1zhiA1 ASN 97 HA -0.10 0.18 0.84 -0.75 4.76 4.92 1zhiA1 ASN 97 HB2 -0.08 0.30 0.15 -0.04 2.88 3.20 1zhiA1 ASN 97 HB3 -0.05 0.07 0.16 -0.04 2.79 2.93 1zhiA1 ASN 97 HD21 -0.05 -0.04 0.01 -0.04 7.03 6.91 1zhiA1 ASN 97 HD22 -0.06 0.14 0.01 -0.04 7.74 7.78 1zhiA1 PRO 98 HA -0.35 0.07 0.13 -0.51 4.44 3.77 1zhiA1 PRO 98 HB2 0.07 0.05 -0.16 -0.04 2.28 2.20 1zhiA1 PRO 98 HB3 -0.11 0.08 0.04 -0.04 2.02 1.99 1zhiA1 PRO 98 HG2 0.01 -0.06 -0.02 -0.04 2.03 1.92 1zhiA1 PRO 98 HG3 0.01 0.10 0.02 -0.04 2.03 2.12 1zhiA1 PRO 98 HD2 -0.07 0.03 0.21 -0.04 3.68 3.81 1zhiA1 PRO 98 HD3 -0.13 0.64 0.23 -0.04 3.65 4.35 1zhiA1 LEU 99 H -0.07 0.14 -0.21 -0.55 8.37 7.68 1zhiA1 LEU 99 HA -0.32 0.12 0.64 -0.75 4.35 4.04 1zhiA1 LEU 99 HB2 -0.11 -0.00 0.10 -0.04 1.64 1.59 1zhiA1 LEU 99 HB3 -0.14 0.07 -0.05 -0.04 1.64 1.47 1zhiA1 LEU 99 HG -0.79 -0.02 0.04 -0.04 1.64 0.83 1zhiA1 LEU 99 HD13 -0.06 0.00 0.03 -0.04 0.93 0.86 1zhiA1 LEU 99 HD23 -0.33 0.01 -0.01 -0.04 0.89 0.53 1zhiA1 ALA 100 H -0.04 0.09 -0.10 -0.55 8.40 7.81 1zhiA1 ALA 100 HA -0.02 0.06 0.47 -0.75 4.34 4.10 1zhiA1 ALA 100 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1zhiA1 HIS 101 H 0.13 0.60 -0.15 -0.55 8.41 8.45 1zhiA1 HIS 101 HA 0.13 0.00 0.43 -0.75 4.63 4.44 1zhiA1 HIS 101 HB2 -0.15 0.04 -0.01 -0.04 3.26 3.11 1zhiA1 HIS 101 HB3 -0.11 0.03 0.02 -0.04 3.20 3.09 1zhiA1 HIS 101 HD2 -1.09 -0.02 -0.08 -0.04 6.97 5.75 1zhiA1 HIS 101 HE1 0.03 0.01 -0.11 -0.04 7.75 7.64 1zhiA1 TYR 102 H 0.31 0.41 -0.18 -0.55 8.29 8.28 1zhiA1 TYR 102 HA 0.22 0.00 0.38 -0.75 4.56 4.40 1zhiA1 TYR 102 HB2 0.24 0.10 0.19 -0.04 3.06 3.55 1zhiA1 TYR 102 HB3 0.00 0.05 0.23 -0.04 2.98 3.22 1zhiA1 TYR 102 HD2 0.19 0.08 -0.07 -0.04 7.15 7.30 1zhiA1 TYR 102 HE2 0.23 -0.00 -0.04 -0.04 6.85 6.99 1zhiA1 ARG 103 H 0.12 0.60 -0.03 -0.55 8.46 8.60 1zhiA1 ARG 103 HA 0.05 0.22 0.26 -0.75 4.34 4.10 1zhiA1 ARG 103 HB2 0.02 0.03 0.18 -0.04 1.90 2.09 1zhiA1 ARG 103 HB3 -0.01 -0.02 0.12 -0.04 1.80 1.85 1zhiA1 ARG 103 HG2 -0.05 0.01 -0.39 -0.04 1.67 1.20 1zhiA1 ARG 103 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.65 1zhiA1 ARG 103 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1zhiA1 ARG 103 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.11 1zhiA1 GLN 104 H -0.10 0.34 -0.44 -0.55 8.47 7.73 1zhiA1 GLN 104 HA -0.21 0.02 0.46 -0.75 4.36 3.88 1zhiA1 GLN 104 HB2 -0.20 0.01 0.16 -0.04 2.15 2.08 1zhiA1 GLN 104 HB3 -0.56 0.11 0.17 -0.04 2.02 1.70 1zhiA1 GLN 104 HG2 -0.82 0.03 -0.13 -0.04 2.40 1.43 1zhiA1 GLN 104 HG3 -0.31 -0.02 0.07 -0.04 2.39 2.08 1zhiA1 GLN 104 HE21 -0.13 -0.07 0.20 -0.04 6.97 6.93 1zhiA1 GLN 104 HE22 -0.44 0.06 0.05 -0.04 7.69 7.32 1zhiA1 PHE 105 H -0.16 0.43 -0.08 -0.55 8.34 7.97 1zhiA1 PHE 105 HA -0.13 0.08 0.51 -0.75 4.62 4.33 1zhiA1 PHE 105 HB2 -0.29 0.07 0.08 -0.04 3.15 2.97 1zhiA1 PHE 105 HB3 -0.15 -0.06 0.09 -0.04 3.06 2.90 1zhiA1 PHE 105 HD2 -0.61 0.13 0.03 -0.04 7.28 6.80 1zhiA1 PHE 105 HE2 -0.55 -0.04 -0.03 -0.04 7.38 6.71 1zhiA1 PHE 105 HZ -0.76 -0.05 -0.08 -0.04 7.32 6.39 1zhiA1 ASN 106 H -0.16 0.76 -0.17 -0.55 8.53 8.42 1zhiA1 ASN 106 HA -0.08 0.15 0.70 -0.75 4.76 4.77 1zhiA1 ASN 106 HB2 -0.45 0.05 0.11 -0.04 2.88 2.54 1zhiA1 ASN 106 HB3 -0.16 -0.11 0.01 -0.04 2.79 2.49 1zhiA1 ASN 106 HD21 -0.52 -0.04 -0.08 -0.04 7.03 6.36 1zhiA1 ASN 106 HD22 -1.53 0.08 -0.01 -0.04 7.74 6.24 1zhiA1 PRO 107 HA -0.04 0.21 0.49 -0.51 4.44 4.59 1zhiA1 PRO 107 HB2 -0.02 -0.02 -0.04 -0.04 2.28 2.16 1zhiA1 PRO 107 HB3 -0.04 0.06 0.10 -0.04 2.02 2.10 1zhiA1 PRO 107 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.98 1zhiA1 PRO 107 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1zhiA1 PRO 107 HD2 -0.03 0.20 -0.06 -0.04 3.68 3.75 1zhiA1 PRO 107 HD3 -0.06 0.32 -0.15 -0.04 3.65 3.73 1zhiA1 ASP 108 H -0.01 0.15 -0.18 -0.55 8.40 7.81 1zhiA1 ASP 108 HA 0.02 0.09 0.64 -0.75 4.63 4.62 1zhiA1 ASP 108 HB2 0.01 -0.02 0.08 -0.04 2.71 2.75 1zhiA1 ASP 108 HB3 0.03 0.02 -0.01 -0.04 2.70 2.70 1zhiA1 ALA 109 H 0.00 0.58 -0.75 -0.55 8.40 7.69 1zhiA1 ALA 109 HA 0.16 0.17 0.71 -0.75 4.34 4.62 1zhiA1 ALA 109 HB3 0.20 0.03 0.03 -0.04 1.41 1.63 1zhiA1 ASN 110 H 0.03 0.32 -0.16 -0.55 8.53 8.17 1zhiA1 ASN 110 HA 0.02 0.14 0.60 -0.75 4.76 4.76 1zhiA1 ASN 110 HB2 -0.01 -0.07 0.14 -0.04 2.88 2.91 1zhiA1 ASN 110 HB3 -0.01 0.08 0.13 -0.04 2.79 2.94 1zhiA1 ASN 110 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.96 1zhiA1 ASN 110 HD22 -0.02 -0.00 0.07 -0.04 7.74 7.74 1zhiA1 ILE 111 H 0.04 0.17 -0.21 -0.55 8.25 7.70 1zhiA1 ILE 111 HA 0.03 0.12 0.70 -0.75 4.18 4.28 1zhiA1 ILE 111 HB 0.04 0.06 0.20 -0.04 1.89 2.14 1zhiA1 ILE 111 HG12 0.02 0.05 -0.01 -0.04 1.49 1.51 1zhiA1 ILE 111 HG13 0.02 -0.05 -0.10 -0.04 1.21 1.04 1zhiA1 ILE 111 HG23 0.03 0.00 -0.01 -0.04 0.93 0.91 1zhiA1 ILE 111 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1zhiA1 LEU 112 H 0.06 0.14 -0.19 -0.55 8.37 7.84 1zhiA1 LEU 112 HA 0.14 0.18 0.53 -0.75 4.35 4.44 1zhiA1 LEU 112 HB2 0.10 0.03 -0.03 -0.04 1.64 1.70 1zhiA1 LEU 112 HB3 0.23 -0.17 0.13 -0.04 1.64 1.79 1zhiA1 LEU 112 HG 0.08 -0.09 -0.40 -0.04 1.64 1.19 1zhiA1 LEU 112 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 1zhiA1 LEU 112 HD23 0.24 0.09 -0.05 -0.04 0.89 1.13 1zhiA1 ASN 113 H 0.10 -0.05 0.18 -0.55 8.53 8.21 1zhiA1 ASN 113 HA 0.04 0.11 0.29 -0.75 4.76 4.43 1zhiA1 ASN 113 HB2 0.00 -0.03 0.18 -0.04 2.88 2.99 1zhiA1 ASN 113 HB3 0.02 0.18 0.01 -0.04 2.79 2.96 1zhiA1 ASN 113 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1zhiA1 ASN 113 HD22 0.03 0.09 -0.14 -0.04 7.74 7.67 1zhiA1 ARG 114 H 0.10 -0.05 0.16 -0.55 8.46 8.12 1zhiA1 ARG 114 HA -0.13 0.22 0.78 -0.75 4.34 4.46 1zhiA1 ARG 114 HB2 -0.20 -0.05 0.08 -0.04 1.90 1.69 1zhiA1 ARG 114 HB3 -0.42 0.06 0.09 -0.04 1.80 1.49 1zhiA1 ARG 114 HG2 -1.05 0.02 0.02 -0.04 1.67 0.61 1zhiA1 ARG 114 HG3 -0.32 0.05 -0.10 -0.04 1.67 1.25 1zhiA1 ARG 114 HD2 -0.07 -0.11 0.01 -0.04 3.22 3.01 1zhiA1 ARG 114 HD3 -0.44 0.03 -0.03 -0.04 3.22 2.74 1zhiA1 PRO 115 HA 0.06 0.16 0.64 -0.51 4.44 4.79 1zhiA1 PRO 115 HB2 0.05 -0.21 0.05 -0.04 2.28 2.12 1zhiA1 PRO 115 HB3 0.03 0.10 0.14 -0.04 2.02 2.25 1zhiA1 PRO 115 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 1zhiA1 PRO 115 HG3 -0.02 0.14 0.10 -0.04 2.03 2.20 1zhiA1 PRO 115 HD2 -0.13 0.04 0.24 -0.04 3.68 3.79 1zhiA1 PRO 115 HD3 -0.12 0.24 0.26 -0.04 3.65 3.98 1zhiA1 LEU 116 H 0.10 0.22 0.18 -0.55 8.37 8.31 1zhiA1 LEU 116 HA 0.33 0.12 0.39 -0.75 4.35 4.43 1zhiA1 LEU 116 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 1zhiA1 LEU 116 HB3 0.08 0.00 0.18 -0.04 1.64 1.85 1zhiA1 LEU 116 HG 0.07 -0.01 -0.28 -0.04 1.64 1.38 1zhiA1 LEU 116 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 1zhiA1 LEU 116 HD23 0.03 0.02 0.00 -0.04 0.89 0.90 1zhiA1 ASN 117 H 0.08 0.08 -0.24 -0.55 8.53 7.91 1zhiA1 ASN 117 HA 0.07 0.14 0.52 -0.75 4.76 4.74 1zhiA1 ASN 117 HB2 0.05 -0.00 0.05 -0.04 2.88 2.93 1zhiA1 ASN 117 HB3 0.04 0.06 0.03 -0.04 2.79 2.88 1zhiA1 ASN 117 HD21 0.03 0.05 0.01 -0.04 7.03 7.07 1zhiA1 ASN 117 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1zhiA1 TYR 118 H 0.11 0.21 -0.26 -0.55 8.29 7.80 1zhiA1 TYR 118 HA -0.08 0.09 0.56 -0.75 4.56 4.38 1zhiA1 TYR 118 HB2 -0.15 0.00 0.12 -0.04 3.06 2.99 1zhiA1 TYR 118 HB3 -0.30 0.21 0.13 -0.04 2.98 2.98 1zhiA1 TYR 118 HD2 -0.78 0.01 -0.06 -0.04 7.15 6.28 1zhiA1 TYR 118 HE2 -0.42 0.03 -0.05 -0.04 6.85 6.37 1zhiA1 TYR 119 H 0.01 0.28 -0.31 -0.55 8.29 7.72 1zhiA1 TYR 119 HA -0.38 0.08 0.47 -0.75 4.56 3.98 1zhiA1 TYR 119 HB2 -0.02 0.16 0.05 -0.04 3.06 3.21 1zhiA1 TYR 119 HB3 -0.05 -0.01 -0.15 -0.04 2.98 2.73 1zhiA1 TYR 119 HD2 -0.19 0.02 0.00 -0.04 7.15 6.95 1zhiA1 TYR 119 HE2 -0.61 0.05 -0.11 -0.04 6.85 6.13 1zhiA1 ASN 120 H 0.08 0.19 -0.24 -0.55 8.53 8.01 1zhiA1 ASN 120 HA 0.12 0.07 0.57 -0.75 4.76 4.77 1zhiA1 ASN 120 HB2 0.06 0.11 0.18 -0.04 2.88 3.19 1zhiA1 ASN 120 HB3 0.08 0.02 0.03 -0.04 2.79 2.88 1zhiA1 ASN 120 HD21 0.05 -0.01 -0.03 -0.04 7.03 6.99 1zhiA1 ASN 120 HD22 0.05 -0.05 0.04 -0.04 7.74 7.74 1zhiA1 LYS 121 H -0.02 0.45 -0.10 -0.55 8.42 8.20 1zhiA1 LYS 121 HA 0.03 0.05 0.46 -0.75 4.32 4.11 1zhiA1 LYS 121 HB2 0.00 0.00 0.12 -0.04 1.87 1.96 1zhiA1 LYS 121 HB3 -0.08 0.06 0.16 -0.04 1.79 1.89 1zhiA1 LYS 121 HG2 -0.03 0.02 -0.18 -0.04 1.46 1.23 1zhiA1 LYS 121 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1zhiA1 LYS 121 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1zhiA1 LYS 121 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 1zhiA1 LYS 121 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1zhiA1 LYS 121 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1zhiA1 LEU 122 H -0.27 0.53 -0.14 -0.55 8.37 7.95 1zhiA1 LEU 122 HA -0.12 0.04 0.35 -0.75 4.35 3.87 1zhiA1 LEU 122 HB2 -0.65 0.01 0.09 -0.04 1.64 1.05 1zhiA1 LEU 122 HB3 -0.28 0.03 0.13 -0.04 1.64 1.48 1zhiA1 LEU 122 HG 0.04 0.01 -0.26 -0.04 1.64 1.38 1zhiA1 LEU 122 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 1zhiA1 LEU 122 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 1zhiA1 PHE 123 H 0.16 0.48 -0.17 -0.55 8.34 8.25 1zhiA1 PHE 123 HA -0.01 0.03 0.48 -0.75 4.62 4.37 1zhiA1 PHE 123 HB2 0.04 0.06 0.16 -0.04 3.15 3.37 1zhiA1 PHE 123 HB3 0.10 0.05 0.12 -0.04 3.06 3.28 1zhiA1 PHE 123 HD2 0.07 0.03 -0.11 -0.04 7.28 7.23 1zhiA1 PHE 123 HE2 -0.70 0.02 -0.04 -0.04 7.38 6.62 1zhiA1 PHE 123 HZ -0.22 -0.01 -0.06 -0.04 7.32 6.98 1zhiA1 SER 124 H 0.26 0.52 -0.03 -0.55 8.46 8.67 1zhiA1 SER 124 HA 0.21 -0.02 0.35 -0.75 4.49 4.28 1zhiA1 SER 124 HB2 0.52 -0.06 0.12 -0.04 3.95 4.49 1zhiA1 SER 124 HB3 0.18 0.18 0.18 -0.04 3.93 4.43 1zhiA1 GLU 125 H -0.04 0.30 -0.61 -0.55 8.60 7.69 1zhiA1 GLU 125 HA -0.12 0.06 0.45 -0.75 4.29 3.93 1zhiA1 GLU 125 HB2 -0.05 0.36 0.14 -0.04 2.09 2.50 1zhiA1 GLU 125 HB3 -0.06 -0.06 -0.05 -0.04 1.99 1.78 1zhiA1 GLU 125 HG2 -0.05 -0.03 0.05 -0.04 2.34 2.27 1zhiA1 GLU 125 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1zhiA1 THR 126 H -0.20 0.30 -0.06 -0.55 8.28 7.77 1zhiA1 THR 126 HA -0.13 0.19 1.01 -0.75 4.39 4.71 1zhiA1 THR 126 HB -0.09 -0.08 0.09 -0.04 4.32 4.20 1zhiA1 THR 126 HG23 -0.05 0.03 -0.09 -0.04 1.22 1.06 1zhiA1 ALA 127 H -0.41 0.46 0.09 -0.55 8.40 7.99 1zhiA1 ALA 127 HA -0.40 -0.05 0.44 -0.75 4.34 3.57 1zhiA1 ALA 127 HB3 -0.63 0.01 -0.02 -0.04 1.41 0.73 1zhiA1 ASN 128 H -0.17 0.11 0.16 -0.55 8.53 8.08 1zhiA1 ASN 128 HA -0.12 0.14 0.75 -0.75 4.76 4.78 1zhiA1 ASN 128 HB2 -0.07 0.10 0.13 -0.04 2.88 3.00 1zhiA1 ASN 128 HB3 -0.17 -0.01 0.21 -0.04 2.79 2.78 1zhiA1 ASN 128 HD21 -1.03 0.04 -0.17 -0.04 7.03 5.83 1zhiA1 ASN 128 HD22 -0.51 0.02 -0.04 -0.04 7.74 7.16 1zhiA1 LYS 129 H -0.20 0.27 0.11 -0.55 8.42 8.05 1zhiA1 LYS 129 HA -0.32 0.05 0.31 -0.75 4.32 3.60 1zhiA1 LYS 129 HB2 -0.17 0.00 0.10 -0.04 1.87 1.76 1zhiA1 LYS 129 HB3 -0.11 -0.00 0.12 -0.04 1.79 1.76 1zhiA1 LYS 129 HG2 -1.91 -0.03 -0.01 -0.04 1.46 -0.53 1zhiA1 LYS 129 HG3 -0.64 0.15 0.05 -0.04 1.46 0.98 1zhiA1 LYS 129 HD2 -0.20 -0.03 0.04 -0.04 1.69 1.45 1zhiA1 LYS 129 HD3 -0.69 -0.05 0.04 -0.04 1.68 0.94 1zhiA1 LYS 129 HE2 -0.36 0.04 0.04 -0.04 2.99 2.66 1zhiA1 LYS 129 HE3 -0.21 -0.05 0.03 -0.04 2.99 2.71 1zhiA1 ASN 130 H -0.03 -0.02 -0.49 -0.55 8.53 7.44 1zhiA1 ASN 130 HA 0.30 0.25 0.84 -0.75 4.76 5.39 1zhiA1 ASN 130 HB2 0.12 -0.09 0.01 -0.04 2.88 2.88 1zhiA1 ASN 130 HB3 -0.11 0.06 0.24 -0.04 2.79 2.93 1zhiA1 ASN 130 HD21 -0.35 0.30 0.02 -0.04 7.03 6.96 1zhiA1 ASN 130 HD22 -0.83 0.67 0.10 -0.04 7.74 7.64 1zhiA1 GLU 131 H -0.12 0.47 -0.15 -0.55 8.60 8.26 1zhiA1 GLU 131 HA -0.40 0.19 1.04 -0.75 4.29 4.36 1zhiA1 GLU 131 HB2 -0.37 -0.11 0.12 -0.04 2.09 1.69 1zhiA1 GLU 131 HB3 -0.17 0.13 0.21 -0.04 1.99 2.12 1zhiA1 GLU 131 HG2 -0.75 0.03 -0.26 -0.04 2.34 1.32 1zhiA1 GLU 131 HG3 -0.43 0.10 0.06 -0.04 2.34 2.03 1zhiA1 LEU 132 H -0.26 0.50 0.23 -0.55 8.37 8.28 1zhiA1 LEU 132 HA -0.13 0.33 0.87 -0.75 4.35 4.66 1zhiA1 LEU 132 HB2 -0.35 -0.08 -0.12 -0.04 1.64 1.05 1zhiA1 LEU 132 HB3 -0.18 -0.03 -0.06 -0.04 1.64 1.33 1zhiA1 LEU 132 HG -0.22 0.02 -0.26 -0.04 1.64 1.14 1zhiA1 LEU 132 HD13 -1.08 -0.02 -0.21 -0.04 0.93 -0.43 1zhiA1 LEU 132 HD23 -0.26 0.02 -0.19 -0.04 0.89 0.42 1zhiA1 TYR 133 H 0.21 0.52 0.20 -0.55 8.29 8.67 1zhiA1 TYR 133 HA 0.22 0.12 0.87 -0.75 4.56 5.01 1zhiA1 TYR 133 HB2 0.15 -0.05 0.02 -0.04 3.06 3.14 1zhiA1 TYR 133 HB3 0.28 0.05 -0.12 -0.04 2.98 3.14 1zhiA1 TYR 133 HD2 0.37 0.02 -0.22 -0.04 7.15 7.28 1zhiA1 TYR 133 HE2 0.28 -0.03 -0.21 -0.04 6.85 6.85 1zhiA1 LEU 134 H 0.22 0.37 0.22 -0.55 8.37 8.64 1zhiA1 LEU 134 HA -0.10 0.02 0.46 -0.75 4.35 3.99 1zhiA1 LEU 134 HB2 0.11 -0.06 0.06 -0.04 1.64 1.71 1zhiA1 LEU 134 HB3 0.07 -0.05 0.13 -0.04 1.64 1.74 1zhiA1 LEU 134 HG -0.06 0.12 -0.12 -0.04 1.64 1.54 1zhiA1 LEU 134 HD13 -0.35 -0.01 -0.08 -0.04 0.93 0.46 1zhiA1 LEU 134 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 1zhiA1 THR 135 H -0.12 0.38 0.26 -0.55 8.28 8.25 1zhiA1 THR 135 HA -0.03 0.24 0.45 -0.75 4.39 4.29 1zhiA1 THR 135 HB -0.04 -0.03 0.19 -0.04 4.32 4.39 1zhiA1 THR 135 HG23 -0.02 0.06 -0.20 -0.04 1.22 1.02 1zhiA1 ALA 136 H -0.04 0.24 0.11 -0.55 8.40 8.17 1zhiA1 ALA 136 HA -0.01 0.14 0.60 -0.75 4.34 4.31 1zhiA1 ALA 136 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.34 1zhiA1 GLU 137 H -0.01 0.08 -0.31 -0.55 8.60 7.81 1zhiA1 GLU 137 HA 0.02 0.09 0.66 -0.75 4.29 4.30 1zhiA1 GLU 137 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 1zhiA1 GLU 137 HB3 0.01 0.00 0.12 -0.04 1.99 2.09 1zhiA1 GLU 137 HG2 0.06 0.13 -0.30 -0.04 2.34 2.19 1zhiA1 GLU 137 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1zhiA1 LEU 138 H 0.06 0.12 0.22 -0.55 8.37 8.21 1zhiA1 LEU 138 HA 0.15 0.35 0.60 -0.75 4.35 4.70 1zhiA1 LEU 138 HB2 0.10 -0.04 0.08 -0.04 1.64 1.73 1zhiA1 LEU 138 HB3 0.34 -0.03 -0.04 -0.04 1.64 1.86 1zhiA1 LEU 138 HG 0.01 0.09 0.05 -0.04 1.64 1.74 1zhiA1 LEU 138 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 1zhiA1 LEU 138 HD23 0.07 -0.01 -0.23 -0.04 0.89 0.68 1zhiA1 ALA 139 H 0.17 0.61 0.38 -0.55 8.40 9.00 1zhiA1 ALA 139 HA 0.09 0.12 0.72 -0.75 4.34 4.53 1zhiA1 ALA 139 HB3 -0.07 0.02 -0.04 -0.04 1.41 1.28 1zhiA1 GLU 140 H -0.37 0.15 0.11 -0.55 8.60 7.95 1zhiA1 GLU 140 HA -1.20 0.15 0.77 -0.75 4.29 3.27 1zhiA1 GLU 140 HB2 -0.85 -0.02 0.12 -0.04 2.09 1.30 1zhiA1 GLU 140 HB3 -0.56 -0.00 -0.05 -0.04 1.99 1.34 1zhiA1 GLU 140 HG2 -2.00 0.00 -0.03 -0.04 2.34 0.27 1zhiA1 GLU 140 HG3 -1.23 -0.01 -0.02 -0.04 2.34 1.05 1zhiA1 LEU 141 H -0.51 0.74 0.29 -0.55 8.37 8.35 1zhiA1 LEU 141 HA -0.38 0.15 0.85 -0.75 4.35 4.22 1zhiA1 LEU 141 HB2 -0.32 -0.00 -0.02 -0.04 1.64 1.26 1zhiA1 LEU 141 HB3 -0.30 0.00 -0.13 -0.04 1.64 1.17 1zhiA1 LEU 141 HG -0.45 0.06 -0.26 -0.04 1.64 0.95 1zhiA1 LEU 141 HD13 -0.28 -0.01 -0.23 -0.04 0.93 0.36 1zhiA1 LEU 141 HD23 -1.05 0.03 -0.24 -0.04 0.89 -0.40 1zhiA1 GLN 142 H -0.36 0.21 0.10 -0.55 8.47 7.88 1zhiA1 GLN 142 HA -0.37 0.21 1.04 -0.75 4.36 4.48 1zhiA1 GLN 142 HB2 -0.96 0.00 0.10 -0.04 2.15 1.25 1zhiA1 GLN 142 HB3 -0.89 -0.02 0.05 -0.04 2.02 1.13 1zhiA1 GLN 142 HG2 -0.30 0.02 -0.13 -0.04 2.40 1.95 1zhiA1 GLN 142 HG3 -0.21 0.04 -0.03 -0.04 2.39 2.14 1zhiA1 GLN 142 HE21 -0.25 0.00 -0.13 -0.04 6.97 6.56 1zhiA1 GLN 142 HE22 -0.27 0.02 -0.28 -0.04 7.69 7.12 1zhiA1 LEU 143 H -0.32 0.23 0.13 -0.55 8.37 7.86 1zhiA1 LEU 143 HA -0.29 0.07 0.27 -0.75 4.35 3.65 1zhiA1 LEU 143 HB2 -0.20 -0.00 0.13 -0.04 1.64 1.52 1zhiA1 LEU 143 HB3 -0.36 0.07 -0.02 -0.04 1.64 1.29 1zhiA1 LEU 143 HG -0.46 -0.00 0.02 -0.04 1.64 1.16 1zhiA1 LEU 143 HD13 -0.52 0.01 -0.03 -0.04 0.93 0.35 1zhiA1 LEU 143 HD23 -1.36 0.00 -0.07 -0.04 0.89 -0.57 1zhiA1 PHE 144 H -0.15 0.06 -0.18 -0.55 8.34 7.51 1zhiA1 PHE 144 HA 0.12 0.14 0.44 -0.75 4.62 4.57 1zhiA1 PHE 144 HB2 0.06 0.05 0.11 -0.04 3.15 3.33 1zhiA1 PHE 144 HB3 0.05 -0.00 0.08 -0.04 3.06 3.15 1zhiA1 PHE 144 HD2 0.03 0.03 -0.21 -0.04 7.28 7.09 1zhiA1 PHE 144 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1zhiA1 PHE 144 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1zhiA1 ASN 145 H -0.32 0.47 -0.43 -0.55 8.53 7.70 1zhiA1 ASN 145 HA 0.19 0.18 0.88 -0.75 4.76 5.25 1zhiA1 ASN 145 HB2 -0.17 0.07 0.14 -0.04 2.88 2.87 1zhiA1 ASN 145 HB3 0.08 -0.00 0.23 -0.04 2.79 3.06 1zhiA1 ASN 145 HD21 0.16 -0.04 -0.00 -0.04 7.03 7.12 1zhiA1 ASN 145 HD22 -0.18 -0.05 0.06 -0.04 7.74 7.54 1zhiA1 PHE 146 H 0.20 0.54 -0.13 -0.55 8.34 8.40 1zhiA1 PHE 146 HA 0.03 -0.01 0.46 -0.75 4.62 4.35 1zhiA1 PHE 146 HB2 -0.09 -0.10 0.03 -0.04 3.15 2.95 1zhiA1 PHE 146 HB3 0.09 0.21 0.17 -0.04 3.06 3.48 1zhiA1 PHE 146 HD2 0.15 0.01 -0.19 -0.04 7.28 7.21 1zhiA1 PHE 146 HE2 0.18 0.01 -0.25 -0.04 7.38 7.28 1zhiA1 PHE 146 HZ 0.21 -0.09 -0.15 -0.04 7.32 7.25 1zhiA1 ILE 147 H -0.38 0.58 0.43 -0.55 8.25 8.34 1zhiA1 ILE 147 HA -0.14 0.17 0.91 -0.75 4.18 4.36 1zhiA1 ILE 147 HB -0.19 0.06 0.01 -0.04 1.89 1.73 1zhiA1 ILE 147 HG12 0.02 0.02 -0.10 -0.04 1.49 1.39 1zhiA1 ILE 147 HG13 0.02 0.04 -0.11 -0.04 1.21 1.13 1zhiA1 ILE 147 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1zhiA1 ILE 147 HD13 0.10 -0.03 -0.24 -0.04 0.88 0.67 1zhiA1 ARG 148 H -0.78 0.37 0.31 -0.55 8.46 7.81 1zhiA1 ARG 148 HA -0.32 0.04 0.44 -0.75 4.34 3.74 1zhiA1 ARG 148 HB2 -0.01 -0.06 0.16 -0.04 1.90 1.95 1zhiA1 ARG 148 HB3 -0.12 0.19 -0.18 -0.04 1.80 1.65 1zhiA1 ARG 148 HG2 -0.15 -0.10 -0.15 -0.04 1.67 1.23 1zhiA1 ARG 148 HG3 -0.04 0.11 -0.38 -0.04 1.67 1.32 1zhiA1 ARG 148 HD2 -0.03 0.27 -0.13 -0.04 3.22 3.28 1zhiA1 ARG 148 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.04 1zhiA1 VAL 149 H 0.19 0.12 0.17 -0.55 8.24 8.16 1zhiA1 VAL 149 HA 0.23 0.10 0.83 -0.75 4.13 4.53 1zhiA1 VAL 149 HB 0.17 -0.06 0.16 -0.04 2.12 2.35 1zhiA1 VAL 149 HG13 0.13 0.02 -0.07 -0.04 0.97 1.00 1zhiA1 VAL 149 HG23 0.29 -0.01 0.05 -0.04 0.95 1.25 1zhiA1 ALA 150 H 0.13 0.79 0.37 -0.55 8.40 9.14 1zhiA1 ALA 150 HA 0.20 0.21 0.82 -0.75 4.34 4.82 1zhiA1 ALA 150 HB3 0.08 -0.04 -0.21 -0.04 1.41 1.19 1zhiA1 ASN 151 H 0.20 0.91 0.24 -0.55 8.53 9.33 1zhiA1 ASN 151 HA 0.11 0.10 0.85 -0.75 4.76 5.06 1zhiA1 ASN 151 HB2 0.08 0.02 -0.01 -0.04 2.88 2.92 1zhiA1 ASN 151 HB3 0.08 -0.02 0.04 -0.04 2.79 2.84 1zhiA1 ASN 151 HD21 0.04 0.00 -0.04 -0.04 7.03 6.99 1zhiA1 ASN 151 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.69 1zhiA1 VAL 152 H 0.10 0.23 0.01 -0.55 8.24 8.04 1zhiA1 VAL 152 HA 0.11 0.37 0.99 -0.75 4.13 4.85 1zhiA1 VAL 152 HB 0.07 -0.00 0.06 -0.04 2.12 2.21 1zhiA1 VAL 152 HG13 -0.03 -0.02 -0.29 -0.04 0.97 0.58 1zhiA1 VAL 152 HG23 -0.13 0.00 -0.28 -0.04 0.95 0.50 1zhiA1 MET 153 H 0.11 0.83 0.42 -0.55 8.47 9.28 1zhiA1 MET 153 HA 0.08 0.11 0.85 -0.75 4.52 4.81 1zhiA1 MET 153 HB2 0.11 -0.12 0.06 -0.04 2.15 2.16 1zhiA1 MET 153 HB3 0.12 0.04 -0.14 -0.04 2.03 2.01 1zhiA1 MET 153 HG2 0.30 0.13 -0.04 -0.04 2.63 2.97 1zhiA1 MET 153 HG3 0.26 0.03 -0.32 -0.04 2.56 2.49 1zhiA1 MET 153 HE3 0.15 0.03 -0.08 -0.04 2.10 2.16 1zhiA1 ASP 154 H 0.06 0.07 0.21 -0.55 8.40 8.19 1zhiA1 ASP 154 HA -0.00 0.32 0.82 -0.75 4.63 5.02 1zhiA1 ASP 154 HB2 0.01 0.03 0.33 -0.04 2.71 3.04 1zhiA1 ASP 154 HB3 0.03 -0.09 0.24 -0.04 2.70 2.84 1zhiA1 GLY 155 H -0.02 0.25 0.25 -0.55 8.43 8.36 1zhiA1 GLY 155 HA2 0.01 0.12 0.24 -0.51 4.01 3.87 1zhiA1 GLY 155 HA3 -0.02 0.11 0.34 -0.51 4.01 3.94 1zhiA1 SER 156 H 0.04 0.01 -0.19 -0.55 8.46 7.78 1zhiA1 SER 156 HA 0.05 0.18 0.60 -0.75 4.49 4.57 1zhiA1 SER 156 HB2 0.03 0.09 0.08 -0.04 3.95 4.11 1zhiA1 SER 156 HB3 0.03 -0.02 0.12 -0.04 3.93 4.02 1zhiA1 LYS 157 H 0.07 0.02 -0.03 -0.55 8.42 7.93 1zhiA1 LYS 157 HA 0.04 0.07 0.41 -0.75 4.32 4.09 1zhiA1 LYS 157 HB2 0.08 -0.15 0.15 -0.04 1.87 1.91 1zhiA1 LYS 157 HB3 0.10 0.09 -0.06 -0.04 1.79 1.88 1zhiA1 LYS 157 HG2 0.04 0.06 0.08 -0.04 1.46 1.60 1zhiA1 LYS 157 HG3 0.04 -0.03 0.08 -0.04 1.46 1.51 1zhiA1 LYS 157 HD2 0.06 -0.11 0.08 -0.04 1.69 1.67 1zhiA1 LYS 157 HD3 0.06 0.05 0.01 -0.04 1.68 1.77 1zhiA1 LYS 157 HE2 0.04 0.04 0.02 -0.04 2.99 3.04 1zhiA1 LYS 157 HE3 0.03 0.04 0.01 -0.04 2.99 3.04 1zhiA1 TRP 158 H 0.24 0.22 -0.74 -0.55 7.97 7.15 1zhiA1 TRP 158 HA -0.03 0.07 0.45 -0.75 4.62 4.36 1zhiA1 TRP 158 HB2 -0.03 0.02 -0.14 -0.04 3.23 3.04 1zhiA1 TRP 158 HB3 -0.03 0.13 -0.05 -0.04 3.23 3.24 1zhiA1 TRP 158 HD1 -0.04 0.04 -0.19 -0.04 7.22 6.99 1zhiA1 TRP 158 HE1 -0.05 0.01 -0.06 -0.04 10.20 10.06 1zhiA1 TRP 158 HE3 -0.04 0.00 -0.26 -0.04 7.59 7.26 1zhiA1 TRP 158 HZ2 -0.07 -0.02 -0.08 -0.04 7.44 7.23 1zhiA1 TRP 158 HZ3 -0.12 -0.02 -0.51 -0.04 7.13 6.44 1zhiA1 TRP 158 HH2 -0.13 0.08 -0.14 -0.04 7.19 6.96 1zhiA1 GLU 159 H 0.11 0.41 -0.09 -0.55 8.60 8.48 1zhiA1 GLU 159 HA -0.03 0.07 0.61 -0.75 4.29 4.18 1zhiA1 GLU 159 HB2 0.06 0.04 0.20 -0.04 2.09 2.36 1zhiA1 GLU 159 HB3 0.02 0.03 0.14 -0.04 1.99 2.13 1zhiA1 GLU 159 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1zhiA1 GLU 159 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 1zhiA1 VAL 160 H -0.02 0.28 -0.12 -0.55 8.24 7.83 1zhiA1 VAL 160 HA -0.05 0.02 0.37 -0.75 4.13 3.71 1zhiA1 VAL 160 HB -0.04 0.25 0.09 -0.04 2.12 2.38 1zhiA1 VAL 160 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1zhiA1 VAL 160 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 1zhiA1 LEU 161 H -0.22 0.17 -0.52 -0.55 8.37 7.26 1zhiA1 LEU 161 HA -0.17 0.14 0.22 -0.75 4.35 3.78 1zhiA1 LEU 161 HB2 -0.39 0.04 -0.03 -0.04 1.64 1.22 1zhiA1 LEU 161 HB3 -0.30 -0.01 -0.16 -0.04 1.64 1.13 1zhiA1 LEU 161 HG -0.09 0.11 -0.02 -0.04 1.64 1.59 1zhiA1 LEU 161 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 1zhiA1 LEU 161 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.58 1zhiA1 LYS 162 H -0.36 0.30 -0.29 -0.55 8.42 7.51 1zhiA1 LYS 162 HA -0.54 0.01 0.31 -0.75 4.32 3.35 1zhiA1 LYS 162 HB2 -0.19 0.15 0.14 -0.04 1.87 1.92 1zhiA1 LYS 162 HB3 -0.15 -0.08 0.08 -0.04 1.79 1.60 1zhiA1 LYS 162 HG2 -0.08 -0.01 0.01 -0.04 1.46 1.33 1zhiA1 LYS 162 HG3 -0.12 -0.01 -0.15 -0.04 1.46 1.14 1zhiA1 LYS 162 HD2 -0.23 -0.02 0.05 -0.04 1.69 1.45 1zhiA1 LYS 162 HD3 -0.06 0.01 0.03 -0.04 1.68 1.61 1zhiA1 LYS 162 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1zhiA1 LYS 162 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.98 1zhiA1 GLY 163 H -0.15 0.14 -0.05 -0.55 8.43 7.82 1zhiA1 GLY 163 HA2 -0.12 0.07 0.46 -0.51 4.01 3.91 1zhiA1 GLY 163 HA3 -0.10 -0.03 0.39 -0.51 4.01 3.76 1zhiA1 ASN 164 H -0.21 0.55 -0.50 -0.55 8.53 7.82 1zhiA1 ASN 164 HA -0.10 0.08 0.60 -0.75 4.76 4.59 1zhiA1 ASN 164 HB2 -0.10 -0.03 -0.28 -0.04 2.88 2.44 1zhiA1 ASN 164 HB3 -0.12 -0.02 0.11 -0.04 2.79 2.72 1zhiA1 ASN 164 HD21 -0.05 -0.05 0.02 -0.04 7.03 6.91 1zhiA1 ASN 164 HD22 -0.06 0.00 -0.01 -0.04 7.74 7.63 1zhiA1 VAL 165 H -0.19 0.23 0.06 -0.55 8.24 7.79 1zhiA1 VAL 165 HA -0.18 0.16 0.96 -0.75 4.13 4.31 1zhiA1 VAL 165 HB -0.28 -0.04 -0.02 -0.04 2.12 1.74 1zhiA1 VAL 165 HG13 -0.81 0.04 -0.26 -0.04 0.97 -0.11 1zhiA1 VAL 165 HG23 -0.18 0.01 -0.12 -0.04 0.95 0.62 1zhiA1 ASP 166 H -0.09 0.15 0.14 -0.55 8.40 8.04 1zhiA1 ASP 166 HA -0.06 0.27 0.86 -0.75 4.63 4.95 1zhiA1 ASP 166 HB2 -0.05 0.12 0.05 -0.04 2.71 2.79 1zhiA1 ASP 166 HB3 -0.06 -0.05 0.24 -0.04 2.70 2.79 1zhiA1 PRO 167 HA -0.09 0.14 0.22 -0.51 4.44 4.20 1zhiA1 PRO 167 HB2 0.04 0.05 0.02 -0.04 2.28 2.35 1zhiA1 PRO 167 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1zhiA1 PRO 167 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 1zhiA1 PRO 167 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1zhiA1 PRO 167 HD2 -0.03 0.07 0.23 -0.04 3.68 3.90 1zhiA1 PRO 167 HD3 -0.04 0.34 0.13 -0.04 3.65 4.04 1zhiA1 GLU 168 H -0.07 -0.05 -0.83 -0.55 8.60 7.10 1zhiA1 GLU 168 HA -0.01 0.23 0.73 -0.75 4.29 4.48 1zhiA1 GLU 168 HB2 -0.03 -0.04 -0.03 -0.04 2.09 1.95 1zhiA1 GLU 168 HB3 -0.04 0.02 0.00 -0.04 1.99 1.94 1zhiA1 GLU 168 HG2 0.03 0.06 -0.10 -0.04 2.34 2.29 1zhiA1 GLU 168 HG3 0.01 -0.07 -0.20 -0.04 2.34 2.04 1zhiA1 ARG 169 H -0.14 0.26 0.10 -0.55 8.46 8.12 1zhiA1 ARG 169 HA 0.09 0.24 0.95 -0.75 4.34 4.86 1zhiA1 ARG 169 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.90 1zhiA1 ARG 169 HB3 0.04 0.05 0.09 -0.04 1.80 1.93 1zhiA1 ARG 169 HG2 -0.00 0.10 -0.25 -0.04 1.67 1.47 1zhiA1 ARG 169 HG3 -0.02 -0.10 -0.08 -0.04 1.67 1.42 1zhiA1 ARG 169 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 1zhiA1 ARG 169 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1zhiA1 ASP 170 H -0.24 0.50 0.26 -0.55 8.40 8.38 1zhiA1 ASP 170 HA 0.02 0.18 0.64 -0.75 4.63 4.72 1zhiA1 ASP 170 HB2 -0.03 -0.02 0.09 -0.04 2.71 2.70 1zhiA1 ASP 170 HB3 0.15 0.04 -0.01 -0.04 2.70 2.83 1zhiA1 PHE 171 H 0.20 0.79 0.48 -0.55 8.34 9.25 1zhiA1 PHE 171 HA -0.13 0.29 0.96 -0.75 4.62 4.99 1zhiA1 PHE 171 HB2 -0.13 -0.09 -0.11 -0.04 3.15 2.78 1zhiA1 PHE 171 HB3 -0.22 -0.02 -0.06 -0.04 3.06 2.73 1zhiA1 PHE 171 HD2 -0.04 0.04 -0.19 -0.04 7.28 7.05 1zhiA1 PHE 171 HE2 0.08 0.04 -0.21 -0.04 7.38 7.25 1zhiA1 PHE 171 HZ 0.06 0.03 -0.22 -0.04 7.32 7.14 1zhiA1 THR 172 H -0.49 0.62 0.38 -0.55 8.28 8.25 1zhiA1 THR 172 HA -0.12 0.36 1.11 -0.75 4.39 4.98 1zhiA1 THR 172 HB -0.65 -0.01 -0.14 -0.04 4.32 3.47 1zhiA1 THR 172 HG23 -1.27 0.01 -0.07 -0.04 1.22 -0.15 1zhiA1 VAL 173 H -0.11 0.43 0.25 -0.55 8.24 8.26 1zhiA1 VAL 173 HA -0.21 0.36 1.00 -0.75 4.13 4.53 1zhiA1 VAL 173 HB 0.02 -0.09 -0.01 -0.04 2.12 1.99 1zhiA1 VAL 173 HG13 0.07 0.01 -0.14 -0.04 0.97 0.88 1zhiA1 VAL 173 HG23 -0.01 0.02 -0.32 -0.04 0.95 0.59 1zhiA1 ARG 174 H -0.23 0.25 0.23 -0.55 8.46 8.15 1zhiA1 ARG 174 HA -0.24 0.14 1.03 -0.75 4.34 4.51 1zhiA1 ARG 174 HB2 -0.71 0.06 0.09 -0.04 1.90 1.31 1zhiA1 ARG 174 HB3 -1.07 0.01 0.05 -0.04 1.80 0.75 1zhiA1 ARG 174 HG2 -0.27 -0.01 0.06 -0.04 1.67 1.41 1zhiA1 ARG 174 HG3 -0.25 -0.06 -0.15 -0.04 1.67 1.17 1zhiA1 ARG 174 HD2 -0.21 -0.01 -0.06 -0.04 3.22 2.90 1zhiA1 ARG 174 HD3 -0.23 0.05 -0.03 -0.04 3.22 2.97 1zhiA1 TYR 175 H 0.06 0.14 0.23 -0.55 8.29 8.16 1zhiA1 TYR 175 HA 0.16 0.34 1.03 -0.75 4.56 5.34 1zhiA1 TYR 175 HB2 0.59 -0.03 -0.09 -0.04 3.06 3.50 1zhiA1 TYR 175 HB3 0.39 0.13 -0.07 -0.04 2.98 3.38 1zhiA1 TYR 175 HD2 0.37 0.02 -0.37 -0.04 7.15 7.13 1zhiA1 TYR 175 HE2 0.14 0.02 -0.10 -0.04 6.85 6.87 1zhiA1 ILE 176 H 0.21 0.50 0.25 -0.55 8.25 8.66 1zhiA1 ILE 176 HA 0.13 0.20 0.64 -0.75 4.18 4.40 1zhiA1 ILE 176 HB 0.06 -0.10 0.03 -0.04 1.89 1.84 1zhiA1 ILE 176 HG12 -0.02 0.07 -0.18 -0.04 1.49 1.31 1zhiA1 ILE 176 HG13 0.01 0.07 -0.21 -0.04 1.21 1.04 1zhiA1 ILE 176 HG23 0.03 0.05 -0.07 -0.04 0.93 0.90 1zhiA1 ILE 176 HD13 -0.02 -0.03 -0.16 -0.04 0.88 0.64 1zhiA1 CYS 177 H 0.02 0.65 0.20 -0.55 8.50 8.82 1zhiA1 CYS 177 HA -0.18 0.39 0.58 -0.75 4.58 4.62 1zhiA1 CYS 177 HB2 -0.80 0.10 -0.17 -0.04 2.97 2.07 1zhiA1 CYS 177 HB3 -0.41 -0.11 -0.35 -0.04 2.97 2.07 1zhiA1 GLU 178 H -0.29 0.71 0.34 -0.55 8.60 8.81 1zhiA1 GLU 178 HA -0.11 0.11 0.65 -0.75 4.29 4.19 1zhiA1 GLU 178 HB2 -0.18 -0.08 0.16 -0.04 2.09 1.95 1zhiA1 GLU 178 HB3 -0.12 -0.08 0.14 -0.04 1.99 1.89 1zhiA1 GLU 178 HG2 -0.15 0.09 0.12 -0.04 2.34 2.36 1zhiA1 GLU 178 HG3 -0.13 -0.02 0.03 -0.04 2.34 2.18 1zhiA1 PRO 179 HA -0.07 0.14 0.44 -0.51 4.44 4.44 1zhiA1 PRO 179 HB2 -0.05 0.03 0.00 -0.04 2.28 2.23 1zhiA1 PRO 179 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 1zhiA1 PRO 179 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 1zhiA1 PRO 179 HG3 -0.04 -0.03 0.13 -0.04 2.03 2.05 1zhiA1 PRO 179 HD2 -0.07 0.10 0.24 -0.04 3.68 3.91 1zhiA1 PRO 179 HD3 -0.07 0.17 0.31 -0.04 3.65 4.01 1zhiA1 THR 180 H -0.10 0.03 -0.42 -0.55 8.28 7.23 1zhiA1 THR 180 HA -0.08 0.18 0.57 -0.75 4.39 4.31 1zhiA1 THR 180 HB -0.08 0.02 0.10 -0.04 4.32 4.32 1zhiA1 THR 180 HG23 -0.06 -0.00 -0.02 -0.04 1.22 1.10 1zhiA1 GLY 181 H -0.17 0.52 -0.40 -0.55 8.43 7.85 1zhiA1 GLY 181 HA2 -0.21 0.07 0.22 -0.51 4.01 3.58 1zhiA1 GLY 181 HA3 -0.14 0.16 0.54 -0.51 4.01 4.07 1zhiA1 GLU 182 H -0.32 0.17 0.02 -0.55 8.60 7.92 1zhiA1 GLU 182 HA -0.35 0.15 0.57 -0.75 4.29 3.91 1zhiA1 GLU 182 HB2 -0.12 -0.06 0.10 -0.04 2.09 1.97 1zhiA1 GLU 182 HB3 -0.10 0.06 -0.17 -0.04 1.99 1.74 1zhiA1 GLU 182 HG2 -0.17 -0.11 -0.13 -0.04 2.34 1.89 1zhiA1 GLU 182 HG3 -0.14 0.06 -0.16 -0.04 2.34 2.05 1zhiA1 LYS 183 H -0.20 0.14 0.08 -0.55 8.42 7.88 1zhiA1 LYS 183 HA -0.16 0.04 0.38 -0.75 4.32 3.82 1zhiA1 LYS 183 HB2 -0.15 -0.04 0.01 -0.04 1.87 1.65 1zhiA1 LYS 183 HB3 -0.20 0.03 0.20 -0.04 1.79 1.78 1zhiA1 LYS 183 HG2 -0.11 0.38 0.13 -0.04 1.46 1.82 1zhiA1 LYS 183 HG3 -0.12 -0.01 -0.06 -0.04 1.46 1.23 1zhiA1 LYS 183 HD2 -0.11 -0.08 0.01 -0.04 1.69 1.48 1zhiA1 LYS 183 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.51 1zhiA1 LYS 183 HE2 -0.07 0.03 -0.19 -0.04 2.99 2.72 1zhiA1 LYS 183 HE3 -0.08 -0.02 -0.09 -0.04 2.99 2.76 1zhiA1 PHE 184 H 0.00 0.08 0.06 -0.55 8.34 7.93 1zhiA1 PHE 184 HA -0.03 0.28 0.66 -0.75 4.62 4.78 1zhiA1 PHE 184 HB2 -0.30 -0.01 0.06 -0.04 3.15 2.87 1zhiA1 PHE 184 HB3 -0.63 -0.01 -0.11 -0.04 3.06 2.27 1zhiA1 PHE 184 HD2 -0.03 -0.01 -0.13 -0.04 7.28 7.07 1zhiA1 PHE 184 HE2 -0.33 0.01 -0.16 -0.04 7.38 6.86 1zhiA1 PHE 184 HZ -0.25 0.06 -0.16 -0.04 7.32 6.93 1zhiA1 VAL 185 H 0.21 0.70 0.31 -0.55 8.24 8.91 1zhiA1 VAL 185 HA 0.15 0.11 0.97 -0.75 4.13 4.61 1zhiA1 VAL 185 HB 0.06 -0.05 0.07 -0.04 2.12 2.16 1zhiA1 VAL 185 HG13 0.04 0.04 -0.06 -0.04 0.97 0.95 1zhiA1 VAL 185 HG23 -0.01 0.10 -0.21 -0.04 0.95 0.79 1zhiA1 ASP 186 H 0.26 0.13 0.13 -0.55 8.40 8.38 1zhiA1 ASP 186 HA 0.20 0.24 0.55 -0.75 4.63 4.87 1zhiA1 ASP 186 HB2 0.12 -0.02 0.14 -0.04 2.71 2.91 1zhiA1 ASP 186 HB3 0.08 -0.02 0.04 -0.04 2.70 2.75 1zhiA1 ILE 187 H 0.03 0.66 0.37 -0.55 8.25 8.76 1zhiA1 ILE 187 HA 0.05 0.18 0.80 -0.75 4.18 4.45 1zhiA1 ILE 187 HB 0.05 -0.05 -0.18 -0.04 1.89 1.67 1zhiA1 ILE 187 HG12 0.10 0.01 -0.24 -0.04 1.49 1.33 1zhiA1 ILE 187 HG13 0.05 -0.11 -0.38 -0.04 1.21 0.72 1zhiA1 ILE 187 HG23 0.06 0.06 -0.19 -0.04 0.93 0.82 1zhiA1 ILE 187 HD13 0.09 0.01 -0.32 -0.04 0.88 0.62 1zhiA1 ASN 188 H 0.03 0.23 0.06 -0.55 8.53 8.31 1zhiA1 ASN 188 HA 0.02 0.13 0.96 -0.75 4.76 5.12 1zhiA1 ASN 188 HB2 0.03 0.03 0.21 -0.04 2.88 3.11 1zhiA1 ASN 188 HB3 0.03 -0.08 0.12 -0.04 2.79 2.82 1zhiA1 ASN 188 HD21 0.02 0.07 0.01 -0.04 7.03 7.09 1zhiA1 ASN 188 HD22 0.03 -0.00 0.04 -0.04 7.74 7.77 1zhiA1 ILE 189 H 0.03 0.32 0.02 -0.55 8.25 8.07 1zhiA1 ILE 189 HA 0.07 0.10 0.30 -0.75 4.18 3.90 1zhiA1 ILE 189 HB 0.05 0.10 -0.01 -0.04 1.89 1.98 1zhiA1 ILE 189 HG12 0.11 0.07 -0.18 -0.04 1.49 1.46 1zhiA1 ILE 189 HG13 0.12 -0.02 -0.10 -0.04 1.21 1.17 1zhiA1 ILE 189 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 1zhiA1 ILE 189 HD13 0.18 0.01 -0.11 -0.04 0.88 0.92 1zhiA1 GLU 190 H 0.05 0.06 -0.10 -0.55 8.60 8.06 1zhiA1 GLU 190 HA 0.07 0.15 0.44 -0.75 4.29 4.19 1zhiA1 GLU 190 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 1zhiA1 GLU 190 HB3 0.05 0.09 0.10 -0.04 1.99 2.19 1zhiA1 GLU 190 HG2 0.05 -0.14 0.14 -0.04 2.34 2.34 1zhiA1 GLU 190 HG3 0.04 0.03 0.09 -0.04 2.34 2.46 1zhiA1 ASP 191 H 0.05 0.08 -0.36 -0.55 8.40 7.62 1zhiA1 ASP 191 HA 0.06 0.08 0.56 -0.75 4.63 4.58 1zhiA1 ASP 191 HB2 0.04 0.15 0.16 -0.04 2.71 3.02 1zhiA1 ASP 191 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 1zhiA1 VAL 192 H 0.07 0.30 -0.20 -0.55 8.24 7.86 1zhiA1 VAL 192 HA 0.13 0.06 0.49 -0.75 4.13 4.06 1zhiA1 VAL 192 HB 0.09 0.11 0.12 -0.04 2.12 2.41 1zhiA1 VAL 192 HG13 0.10 0.00 -0.12 -0.04 0.97 0.91 1zhiA1 VAL 192 HG23 0.06 0.04 -0.12 -0.04 0.95 0.90 1zhiA1 LYS 193 H 0.09 0.50 0.01 -0.55 8.42 8.47 1zhiA1 LYS 193 HA 0.09 0.05 0.48 -0.75 4.32 4.19 1zhiA1 LYS 193 HB2 0.07 0.06 0.16 -0.04 1.87 2.12 1zhiA1 LYS 193 HB3 0.08 0.03 0.08 -0.04 1.79 1.94 1zhiA1 LYS 193 HG2 0.11 0.08 0.11 -0.04 1.46 1.71 1zhiA1 LYS 193 HG3 0.09 0.13 0.08 -0.04 1.46 1.72 1zhiA1 LYS 193 HD2 0.07 -0.06 0.07 -0.04 1.69 1.73 1zhiA1 LYS 193 HD3 0.08 0.08 0.06 -0.04 1.68 1.86 1zhiA1 LYS 193 HE2 0.11 -0.00 0.02 -0.04 2.99 3.07 1zhiA1 LYS 193 HE3 0.08 -0.20 -0.13 -0.04 2.99 2.71 1zhiA1 ALA 194 H 0.09 0.32 -0.25 -0.55 8.40 8.01 1zhiA1 ALA 194 HA 0.05 0.08 0.35 -0.75 4.34 4.06 1zhiA1 ALA 194 HB3 0.06 0.01 0.07 -0.04 1.41 1.52 1zhiA1 TYR 195 H 0.20 0.42 -0.20 -0.55 8.29 8.16 1zhiA1 TYR 195 HA 0.00 0.02 0.62 -0.75 4.56 4.44 1zhiA1 TYR 195 HB2 0.01 0.04 0.15 -0.04 3.06 3.23 1zhiA1 TYR 195 HB3 0.04 0.09 0.20 -0.04 2.98 3.26 1zhiA1 TYR 195 HD2 -0.00 0.03 -0.04 -0.04 7.15 7.09 1zhiA1 TYR 195 HE2 -0.06 0.01 0.02 -0.04 6.85 6.78 1zhiA1 ILE 196 H 0.14 0.63 -0.12 -0.55 8.25 8.35 1zhiA1 ILE 196 HA -0.05 -0.02 0.37 -0.75 4.18 3.73 1zhiA1 ILE 196 HB 0.08 0.11 0.18 -0.04 1.89 2.22 1zhiA1 ILE 196 HG12 0.18 0.15 0.05 -0.04 1.49 1.83 1zhiA1 ILE 196 HG13 0.09 -0.07 -0.02 -0.04 1.21 1.17 1zhiA1 ILE 196 HG23 0.05 -0.00 -0.03 -0.04 0.93 0.91 1zhiA1 ILE 196 HD13 0.13 -0.02 -0.04 -0.04 0.88 0.91 1zhiA1 LYS 197 H 0.02 0.36 -0.32 -0.55 8.42 7.93 1zhiA1 LYS 197 HA 0.00 0.11 0.62 -0.75 4.32 4.30 1zhiA1 LYS 197 HB2 0.03 -0.07 0.13 -0.04 1.87 1.92 1zhiA1 LYS 197 HB3 0.04 0.08 -0.07 -0.04 1.79 1.79 1zhiA1 LYS 197 HG2 0.02 0.13 0.01 -0.04 1.46 1.58 1zhiA1 LYS 197 HG3 0.02 -0.08 -0.06 -0.04 1.46 1.31 1zhiA1 LYS 197 HD2 0.05 0.14 -0.14 -0.04 1.69 1.69 1zhiA1 LYS 197 HD3 0.04 -0.15 -0.18 -0.04 1.68 1.35 1zhiA1 LYS 197 HE2 0.03 -0.08 -0.04 -0.04 2.99 2.86 1zhiA1 LYS 197 HE3 0.04 0.04 0.00 -0.04 2.99 3.03 1zhiA1 LYS 198 H -0.10 0.24 -0.58 -0.55 8.42 7.42 1zhiA1 LYS 198 HA -0.04 0.11 0.87 -0.75 4.32 4.51 1zhiA1 LYS 198 HB2 -0.10 0.10 0.26 -0.04 1.87 2.09 1zhiA1 LYS 198 HB3 -0.08 -0.11 0.03 -0.04 1.79 1.58 1zhiA1 LYS 198 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.37 1zhiA1 LYS 198 HG3 -0.01 0.07 -0.06 -0.04 1.46 1.43 1zhiA1 LYS 198 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.56 1zhiA1 LYS 198 HD3 0.02 0.02 -0.06 -0.04 1.68 1.63 1zhiA1 LYS 198 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1zhiA1 LYS 198 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1zhiA1 VAL 199 H -0.33 0.43 0.15 -0.55 8.24 7.94 1zhiA1 VAL 199 HA -0.13 0.06 0.33 -0.75 4.13 3.63 1zhiA1 VAL 199 HB -0.20 -0.13 0.11 -0.04 2.12 1.86 1zhiA1 VAL 199 HG13 -0.28 0.00 0.03 -0.04 0.97 0.68 1zhiA1 VAL 199 HG23 -0.73 0.10 -0.09 -0.04 0.95 0.19 1zhiA1 GLU 200 H -0.08 0.05 0.16 -0.55 8.60 8.18 1zhiA1 GLU 200 HA -0.05 0.20 0.55 -0.75 4.29 4.24 1zhiA1 GLU 200 HB2 -0.04 0.09 0.19 -0.04 2.09 2.29 1zhiA1 GLU 200 HB3 -0.04 -0.19 0.12 -0.04 1.99 1.84 1zhiA1 GLU 200 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.32 1zhiA1 GLU 200 HG3 -0.04 -0.17 0.06 -0.04 2.34 2.15 1zhiA1 PRO 201 HA -0.03 0.18 0.50 -0.51 4.44 4.58 1zhiA1 PRO 201 HB2 -0.06 -0.08 0.11 -0.04 2.28 2.21 1zhiA1 PRO 201 HB3 -0.04 0.06 0.06 -0.04 2.02 2.07 1zhiA1 PRO 201 HG2 -0.03 -0.02 0.14 -0.04 2.03 2.09 1zhiA1 PRO 201 HG3 -0.01 0.24 0.21 -0.04 2.03 2.43 1zhiA1 PRO 201 HD2 -0.03 0.01 0.27 -0.04 3.68 3.89 1zhiA1 PRO 201 HD3 -0.03 0.33 0.29 -0.04 3.65 4.20 1zhiA1 ARG 202 H -0.05 0.15 -0.11 -0.55 8.46 7.90 1zhiA1 ARG 202 HA -0.05 0.08 0.29 -0.75 4.34 3.90 1zhiA1 ARG 202 HB2 -0.06 0.01 0.10 -0.04 1.90 1.91 1zhiA1 ARG 202 HB3 -0.03 0.00 0.01 -0.04 1.80 1.74 1zhiA1 ARG 202 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.55 1zhiA1 ARG 202 HG3 -0.07 0.01 0.04 -0.04 1.67 1.60 1zhiA1 ARG 202 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.13 1zhiA1 ARG 202 HD3 -0.05 -0.00 0.00 -0.04 3.22 3.13 1zhiA1 GLU 203 H -0.02 0.08 -0.28 -0.55 8.60 7.84 1zhiA1 GLU 203 HA 0.04 0.06 0.48 -0.75 4.29 4.11 1zhiA1 GLU 203 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.05 1zhiA1 GLU 203 HB3 -0.02 0.14 0.00 -0.04 1.99 2.07 1zhiA1 GLU 203 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 1zhiA1 GLU 203 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1zhiA1 ALA 204 H 0.00 0.55 -0.20 -0.55 8.40 8.21 1zhiA1 ALA 204 HA 0.34 0.00 0.35 -0.75 4.34 4.29 1zhiA1 ALA 204 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1zhiA1 GLN 205 H 0.04 0.64 -0.00 -0.55 8.47 8.60 1zhiA1 GLN 205 HA 0.06 0.03 0.38 -0.75 4.36 4.08 1zhiA1 GLN 205 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 1zhiA1 GLN 205 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1zhiA1 GLN 205 HG2 0.01 0.04 0.10 -0.04 2.40 2.51 1zhiA1 GLN 205 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 1zhiA1 GLN 205 HE21 -0.02 -0.08 -0.03 -0.04 6.97 6.80 1zhiA1 GLN 205 HE22 -0.01 0.54 0.15 -0.04 7.69 8.33 1zhiA1 GLU 206 H 0.05 0.42 -0.22 -0.55 8.60 8.30 1zhiA1 GLU 206 HA 0.01 0.03 0.43 -0.75 4.29 4.00 1zhiA1 GLU 206 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1zhiA1 GLU 206 HB3 0.04 0.16 0.21 -0.04 1.99 2.36 1zhiA1 GLU 206 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 1zhiA1 GLU 206 HG3 0.06 0.03 -0.39 -0.04 2.34 2.00 1zhiA1 TYR 207 H 0.21 0.47 -0.28 -0.55 8.29 8.14 1zhiA1 TYR 207 HA 0.01 0.04 0.50 -0.75 4.56 4.36 1zhiA1 TYR 207 HB2 0.08 0.01 0.11 -0.04 3.06 3.22 1zhiA1 TYR 207 HB3 0.12 0.13 0.17 -0.04 2.98 3.36 1zhiA1 TYR 207 HD2 -0.13 0.01 -0.06 -0.04 7.15 6.93 1zhiA1 TYR 207 HE2 -0.16 -0.01 -0.05 -0.04 6.85 6.58 1zhiA1 LEU 208 H 0.14 0.56 -0.01 -0.55 8.37 8.51 1zhiA1 LEU 208 HA -0.17 0.02 0.46 -0.75 4.35 3.90 1zhiA1 LEU 208 HB2 0.04 0.11 0.11 -0.04 1.64 1.87 1zhiA1 LEU 208 HB3 -0.00 -0.07 -0.04 -0.04 1.64 1.49 1zhiA1 LEU 208 HG 0.20 0.07 0.05 -0.04 1.64 1.92 1zhiA1 LEU 208 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.90 1zhiA1 LEU 208 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1zhiA1 LYS 209 H -0.03 0.40 -0.42 -0.55 8.42 7.82 1zhiA1 LYS 209 HA -0.06 -0.02 0.49 -0.75 4.32 3.98 1zhiA1 LYS 209 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 1zhiA1 LYS 209 HB3 -0.03 0.14 0.17 -0.04 1.79 2.04 1zhiA1 LYS 209 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1zhiA1 LYS 209 HG3 -0.05 0.01 -0.19 -0.04 1.46 1.20 1zhiA1 LYS 209 HD2 -0.04 -0.03 0.06 -0.04 1.69 1.63 1zhiA1 LYS 209 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1zhiA1 LYS 209 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1zhiA1 LYS 209 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1zhiA1 ASP 210 H -0.14 0.35 -0.27 -0.55 8.40 7.80 1zhiA1 ASP 210 HA -0.09 0.05 0.51 -0.75 4.63 4.35 1zhiA1 ASP 210 HB2 -0.18 0.13 0.18 -0.04 2.71 2.80 1zhiA1 ASP 210 HB3 -0.10 -0.03 0.08 -0.04 2.70 2.60 1zhiA1 LEU 211 H -0.24 0.26 -0.43 -0.55 8.37 7.42 1zhiA1 LEU 211 HA -0.19 0.03 0.29 -0.75 4.35 3.72 1zhiA1 LEU 211 HB2 -0.15 0.20 0.05 -0.04 1.64 1.69 1zhiA1 LEU 211 HB3 -0.11 -0.05 0.02 -0.04 1.64 1.46 1zhiA1 LEU 211 HG -0.58 0.16 0.04 -0.04 1.64 1.23 1zhiA1 LEU 211 HD13 -0.09 -0.03 -0.03 -0.04 0.93 0.75 1zhiA1 LEU 211 HD23 -0.35 -0.02 -0.03 -0.04 0.89 0.46 1zhiA1 THR 212 H -0.10 0.22 -0.61 -0.55 8.28 7.23 1zhiA1 THR 212 HA -0.08 0.21 0.80 -0.75 4.39 4.57 1zhiA1 THR 212 HB -0.11 -0.07 0.14 -0.04 4.32 4.25 1zhiA1 THR 212 HG23 -0.08 -0.03 -0.27 -0.04 1.22 0.80 1zhiA1 LEU 213 H -0.08 0.47 -0.17 -0.55 8.37 8.04 1zhiA1 LEU 213 HA -0.06 0.15 0.94 -0.75 4.35 4.63 1zhiA1 LEU 213 HB2 -0.06 0.09 0.11 -0.04 1.64 1.74 1zhiA1 LEU 213 HB3 -0.05 -0.04 -0.00 -0.04 1.64 1.50 1zhiA1 LEU 213 HG -0.07 0.08 -0.07 -0.04 1.64 1.54 1zhiA1 LEU 213 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 1zhiA1 LEU 213 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.70 1zhiA1 PRO 214 HA -0.04 0.17 0.37 -0.51 4.44 4.43 1zhiA1 PRO 214 HB2 -0.03 0.01 0.07 -0.04 2.28 2.28 1zhiA1 PRO 214 HB3 -0.04 0.04 0.04 -0.04 2.02 2.01 1zhiA1 PRO 214 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 1zhiA1 PRO 214 HG3 -0.04 0.03 0.06 -0.04 2.03 2.03 1zhiA1 PRO 214 HD2 -0.05 0.07 0.18 -0.04 3.68 3.85 1zhiA1 PRO 214 HD3 -0.06 0.21 0.18 -0.04 3.65 3.94