============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 4 0.840 34.253 95.624 120.704 -99.200 -91.000 TYR 8 0.840 42.215 109.040 120.004 -99.200 -91.000 TYR 10 0.840 44.419 115.416 121.815 -99.200 -91.000 HIS 16 0.900 52.650 124.337 132.880 -99.200 -91.000 PHE 23 1.000 47.951 118.304 124.208 -99.200 -91.000 PHE 34 1.000 44.198 103.693 123.158 -99.200 -91.000 PHE 35 1.000 47.356 107.871 123.581 -99.200 -91.000 TYR 37 0.840 52.243 113.863 123.652 -99.200 -91.000 TRP 50 1.040 45.455 98.135 124.679 -99.200 -91.000 TRP6 50 1.020 43.663 98.507 126.171 -99.200 -91.000 TRP 59 1.040 53.098 102.384 121.886 -99.200 -91.000 TRP6 59 1.020 50.907 103.220 121.601 -99.200 -91.000 PHE 73 1.000 43.419 121.123 123.260 -99.200 -91.000 TYR 83 0.840 36.212 137.089 121.540 -99.200 -91.000 TYR 84 0.840 35.913 135.094 125.963 -99.200 -91.000 HIS 91 0.900 41.125 131.930 131.415 -99.200 -91.000 PHE 97 1.000 40.313 113.666 119.108 -99.200 -91.000 PHE 110 1.000 33.133 111.606 121.352 -99.200 -91.000 TRP 111 1.040 37.042 117.212 116.905 -99.200 -91.000 TRP6 111 1.020 38.049 116.840 114.796 -99.200 -91.000 TYR 113 0.840 38.226 121.054 120.051 -99.200 -91.000 TYR 114 0.840 33.092 119.783 126.715 -99.200 -91.000 TYR 115 0.840 38.262 129.662 127.371 -99.200 -91.000 TYR 120 0.840 35.717 128.163 121.795 -99.200 -91.000 PHE 123 1.000 32.858 118.366 111.706 -99.200 -91.000 TRP 130 1.040 34.473 122.519 112.998 -99.200 -91.000 TRP6 130 1.020 35.232 121.208 114.808 -99.200 -91.000 PHE 133 1.000 27.700 124.186 121.437 -99.200 -91.000 TRP 144 1.040 39.439 125.547 114.022 -99.200 -91.000 TRP6 144 1.020 38.637 124.222 115.809 -99.200 -91.000 TYR 150 0.840 40.949 124.583 106.258 -99.200 -91.000 TYR 157 0.840 39.808 111.582 113.644 -99.200 -91.000 TYR 169 0.840 44.574 101.698 118.059 -99.200 -91.000 TYR 172 0.840 47.888 94.527 116.759 -99.200 -91.000 HIS 190 0.900 33.016 101.349 161.770 -99.200 -91.000 TYR 204 0.840 37.957 91.104 146.019 -99.200 -91.000 PHE 206 1.000 33.123 94.081 139.588 -99.200 -91.000 TYR 207 0.840 36.625 94.786 131.575 -99.200 -91.000 HIS 214 0.900 20.387 92.727 145.811 -99.200 -91.000 TRP 215 1.040 24.739 94.812 152.233 -99.200 -91.000 TRP6 215 1.020 25.621 92.975 153.431 -99.200 -91.000 HIS 232 0.900 41.644 99.801 141.641 -99.200 -91.000 TYR 238 0.840 35.028 98.700 135.899 -99.200 -91.000 TRP 241 1.040 32.298 100.884 148.666 -99.200 -91.000 TRP6 241 1.020 34.017 101.624 147.207 -99.200 -91.000 TYR 254 0.840 20.525 93.125 157.777 -99.200 -91.000 HIS 257 0.900 20.938 88.254 147.956 -99.200 -91.000 HIS 260 0.900 30.615 90.677 136.226 -99.200 -91.000 TRP 271 1.040 27.663 90.055 159.150 -99.200 -91.000 TRP6 271 1.020 26.325 90.660 161.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zagA1 ASP 5 HA 0.06 0.01 0.14 -0.75 4.63 4.09 1zagA1 ASP 5 HB2 0.26 -0.03 0.12 -0.04 2.71 3.02 1zagA1 ASP 5 HB3 0.18 0.02 0.10 -0.04 2.70 2.96 1zagA1 GLY 6 H 0.14 0.09 0.06 -0.55 8.43 8.17 1zagA1 GLY 6 HA2 -0.05 0.22 0.91 -0.51 4.01 4.58 1zagA1 GLY 6 HA3 -0.15 0.04 0.37 -0.51 4.01 3.76 1zagA1 ARG 7 H -0.23 0.13 0.19 -0.55 8.46 8.01 1zagA1 ARG 7 HA -0.08 0.36 0.96 -0.75 4.34 4.83 1zagA1 ARG 7 HB2 -0.12 -0.03 0.13 -0.04 1.90 1.84 1zagA1 ARG 7 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 1zagA1 ARG 7 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.58 1zagA1 ARG 7 HG3 -0.06 -0.01 0.04 -0.04 1.67 1.60 1zagA1 ARG 7 HD2 -0.00 0.02 -0.09 -0.04 3.22 3.10 1zagA1 ARG 7 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 1zagA1 TYR 8 H 0.08 0.66 0.42 -0.55 8.29 8.90 1zagA1 TYR 8 HA 0.07 0.10 0.82 -0.75 4.56 4.80 1zagA1 TYR 8 HB2 0.05 -0.02 0.05 -0.04 3.06 3.09 1zagA1 TYR 8 HB3 0.07 -0.01 -0.01 -0.04 2.98 2.98 1zagA1 TYR 8 HD2 0.08 -0.01 -0.08 -0.04 7.15 7.09 1zagA1 TYR 8 HE2 0.07 -0.03 -0.08 -0.04 6.85 6.77 1zagA1 SER 9 H 0.19 0.15 0.25 -0.55 8.46 8.50 1zagA1 SER 9 HA 0.11 0.25 1.18 -0.75 4.49 5.28 1zagA1 SER 9 HB2 0.13 0.12 -0.02 -0.04 3.95 4.14 1zagA1 SER 9 HB3 0.10 -0.01 -0.16 -0.04 3.93 3.82 1zagA1 LEU 10 H 0.07 0.72 0.39 -0.55 8.37 9.01 1zagA1 LEU 10 HA 0.02 0.28 1.05 -0.75 4.35 4.95 1zagA1 LEU 10 HB2 0.02 -0.01 0.01 -0.04 1.64 1.61 1zagA1 LEU 10 HB3 0.02 -0.09 0.20 -0.04 1.64 1.73 1zagA1 LEU 10 HG -0.02 -0.03 -0.16 -0.04 1.64 1.39 1zagA1 LEU 10 HD13 0.01 0.03 0.01 -0.04 0.93 0.94 1zagA1 LEU 10 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1zagA1 THR 11 H -0.11 0.65 0.40 -0.55 8.28 8.68 1zagA1 THR 11 HA -0.10 0.25 1.21 -0.75 4.39 4.99 1zagA1 THR 11 HB -0.02 -0.03 0.00 -0.04 4.32 4.23 1zagA1 THR 11 HG23 0.11 -0.00 -0.16 -0.04 1.22 1.13 1zagA1 TYR 12 H -0.32 0.63 0.45 -0.55 8.29 8.50 1zagA1 TYR 12 HA -0.25 0.32 1.19 -0.75 4.56 5.06 1zagA1 TYR 12 HB2 -2.06 -0.03 0.10 -0.04 3.06 1.02 1zagA1 TYR 12 HB3 -0.73 -0.04 0.00 -0.04 2.98 2.18 1zagA1 TYR 12 HD2 -0.09 0.07 -0.13 -0.04 7.15 6.96 1zagA1 TYR 12 HE2 0.15 -0.02 -0.14 -0.04 6.85 6.81 1zagA1 ILE 13 H -0.12 0.52 0.36 -0.55 8.25 8.46 1zagA1 ILE 13 HA -0.12 0.35 1.17 -0.75 4.18 4.83 1zagA1 ILE 13 HB -0.09 -0.04 0.15 -0.04 1.89 1.86 1zagA1 ILE 13 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.48 1zagA1 ILE 13 HG13 -0.08 -0.07 -0.45 -0.04 1.21 0.57 1zagA1 ILE 13 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1zagA1 ILE 13 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1zagA1 TYR 14 H 0.02 0.70 0.40 -0.55 8.29 8.86 1zagA1 TYR 14 HA -0.48 0.31 1.09 -0.75 4.56 4.74 1zagA1 TYR 14 HB2 -0.23 -0.08 0.19 -0.04 3.06 2.90 1zagA1 TYR 14 HB3 -1.01 0.01 -0.02 -0.04 2.98 1.92 1zagA1 TYR 14 HD2 0.03 0.06 -0.20 -0.04 7.15 6.99 1zagA1 TYR 14 HE2 0.15 -0.01 -0.12 -0.04 6.85 6.83 1zagA1 THR 15 H -0.53 0.57 0.41 -0.55 8.28 8.19 1zagA1 THR 15 HA 0.16 0.24 1.18 -0.75 4.39 5.21 1zagA1 THR 15 HB -0.11 -0.03 0.16 -0.04 4.32 4.30 1zagA1 THR 15 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 1zagA1 GLY 16 H 0.47 0.67 0.44 -0.55 8.43 9.47 1zagA1 GLY 16 HA2 0.28 0.46 1.24 -0.51 4.01 5.49 1zagA1 GLY 16 HA3 0.59 -0.07 0.34 -0.51 4.01 4.36 1zagA1 LEU 17 H 0.20 0.53 0.31 -0.55 8.37 8.86 1zagA1 LEU 17 HA 0.15 0.29 1.16 -0.75 4.35 5.19 1zagA1 LEU 17 HB2 0.17 -0.02 0.03 -0.04 1.64 1.77 1zagA1 LEU 17 HB3 0.13 0.07 -0.07 -0.04 1.64 1.73 1zagA1 LEU 17 HG 0.08 0.04 -0.16 -0.04 1.64 1.56 1zagA1 LEU 17 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1zagA1 LEU 17 HD23 0.07 0.01 -0.09 -0.04 0.89 0.85 1zagA1 SER 18 H 0.15 0.49 0.31 -0.55 8.46 8.87 1zagA1 SER 18 HA 0.14 0.05 0.43 -0.75 4.49 4.36 1zagA1 SER 18 HB2 0.14 0.07 0.10 -0.04 3.95 4.22 1zagA1 SER 18 HB3 0.20 -0.07 0.08 -0.04 3.93 4.10 1zagA1 LYS 19 H 0.08 0.07 -0.03 -0.55 8.42 7.99 1zagA1 LYS 19 HA -0.01 0.18 0.79 -0.75 4.32 4.53 1zagA1 LYS 19 HB2 -0.01 -0.12 -0.06 -0.04 1.87 1.65 1zagA1 LYS 19 HB3 -0.02 -0.01 -0.14 -0.04 1.79 1.57 1zagA1 LYS 19 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 1zagA1 LYS 19 HG3 0.02 0.12 -0.36 -0.04 1.46 1.21 1zagA1 LYS 19 HD2 -0.02 -0.11 -0.53 -0.04 1.69 1.00 1zagA1 LYS 19 HD3 -0.02 -0.05 -0.17 -0.04 1.68 1.39 1zagA1 LYS 19 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1zagA1 LYS 19 HE3 0.02 -0.13 -0.24 -0.04 2.99 2.60 1zagA1 HIS 20 H -0.28 0.28 0.10 -0.55 8.41 7.97 1zagA1 HIS 20 HA 0.01 0.10 0.82 -0.75 4.63 4.81 1zagA1 HIS 20 HB2 0.02 0.03 -0.06 -0.04 3.26 3.21 1zagA1 HIS 20 HB3 0.04 -0.04 -0.28 -0.04 3.20 2.88 1zagA1 HIS 20 HD2 0.06 0.06 -0.04 -0.04 6.97 7.00 1zagA1 HIS 20 HE1 0.02 -0.04 -0.14 -0.04 7.75 7.54 1zagA1 VAL 21 H 0.12 0.06 0.11 -0.55 8.24 7.97 1zagA1 VAL 21 HA -0.01 0.15 0.54 -0.75 4.13 4.06 1zagA1 VAL 21 HB 0.02 -0.02 0.14 -0.04 2.12 2.23 1zagA1 VAL 21 HG13 0.02 0.02 0.03 -0.04 0.97 1.01 1zagA1 VAL 21 HG23 0.05 -0.04 -0.14 -0.04 0.95 0.78 1zagA1 GLU 22 H 0.03 0.09 0.13 -0.55 8.60 8.31 1zagA1 GLU 22 HA 0.13 0.15 0.21 -0.75 4.29 4.03 1zagA1 GLU 22 HB2 0.02 -0.00 0.13 -0.04 2.09 2.21 1zagA1 GLU 22 HB3 0.03 -0.06 0.07 -0.04 1.99 1.99 1zagA1 GLU 22 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1zagA1 GLU 22 HG3 0.04 0.03 -0.15 -0.04 2.34 2.22 1zagA1 ASP 23 H 0.04 -0.00 -0.10 -0.55 8.40 7.79 1zagA1 ASP 23 HA 0.01 0.06 0.38 -0.75 4.63 4.32 1zagA1 ASP 23 HB2 0.01 -0.10 0.05 -0.04 2.71 2.63 1zagA1 ASP 23 HB3 -0.00 0.03 -0.04 -0.04 2.70 2.64 1zagA1 VAL 24 H 0.04 -0.08 -0.23 -0.55 8.24 7.43 1zagA1 VAL 24 HA -0.03 0.05 0.37 -0.75 4.13 3.76 1zagA1 VAL 24 HB 0.10 -0.01 0.08 -0.04 2.12 2.25 1zagA1 VAL 24 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.77 1zagA1 VAL 24 HG23 0.02 -0.03 0.02 -0.04 0.95 0.91 1zagA1 PRO 25 HA -0.28 0.09 0.50 -0.51 4.44 4.24 1zagA1 PRO 25 HB2 -0.10 -0.07 0.14 -0.04 2.28 2.21 1zagA1 PRO 25 HB3 -0.11 -0.05 0.18 -0.04 2.02 2.00 1zagA1 PRO 25 HG2 -0.10 0.05 0.08 -0.04 2.03 2.01 1zagA1 PRO 25 HG3 -0.10 -0.03 0.13 -0.04 2.03 2.00 1zagA1 PRO 25 HD2 -0.07 0.01 0.22 -0.04 3.68 3.80 1zagA1 PRO 25 HD3 -0.08 0.31 0.29 -0.04 3.65 4.13 1zagA1 ALA 26 H -0.39 0.13 0.18 -0.55 8.40 7.77 1zagA1 ALA 26 HA -0.11 0.10 0.43 -0.75 4.34 4.00 1zagA1 ALA 26 HB3 0.09 0.02 0.13 -0.04 1.41 1.61 1zagA1 PHE 27 H 0.10 -0.04 0.02 -0.55 8.34 7.87 1zagA1 PHE 27 HA 0.01 0.45 1.16 -0.75 4.62 5.49 1zagA1 PHE 27 HB2 0.06 0.03 -0.03 -0.04 3.15 3.17 1zagA1 PHE 27 HB3 0.03 -0.12 0.10 -0.04 3.06 3.02 1zagA1 PHE 27 HD2 0.10 -0.03 -0.21 -0.04 7.28 7.09 1zagA1 PHE 27 HE2 -0.78 -0.02 -0.19 -0.04 7.38 6.34 1zagA1 PHE 27 HZ -1.58 -0.02 -0.18 -0.04 7.32 5.50 1zagA1 GLN 28 H -0.70 0.54 0.37 -0.55 8.47 8.13 1zagA1 GLN 28 HA -0.23 0.17 1.06 -0.75 4.36 4.60 1zagA1 GLN 28 HB2 -0.19 0.05 0.04 -0.04 2.15 2.01 1zagA1 GLN 28 HB3 -0.21 0.02 0.02 -0.04 2.02 1.81 1zagA1 GLN 28 HG2 -0.14 -0.02 0.10 -0.04 2.40 2.30 1zagA1 GLN 28 HG3 -0.13 0.03 0.14 -0.04 2.39 2.39 1zagA1 GLN 28 HE21 -0.08 -0.00 0.01 -0.04 6.97 6.85 1zagA1 GLN 28 HE22 -0.11 -0.04 0.02 -0.04 7.69 7.53 1zagA1 ALA 29 H -0.17 0.80 0.45 -0.55 8.40 8.93 1zagA1 ALA 29 HA -0.14 0.38 1.15 -0.75 4.34 4.97 1zagA1 ALA 29 HB3 -0.06 -0.03 -0.06 -0.04 1.41 1.22 1zagA1 LEU 30 H -0.09 0.38 0.33 -0.55 8.37 8.43 1zagA1 LEU 30 HA -0.82 0.18 0.79 -0.75 4.35 3.75 1zagA1 LEU 30 HB2 -0.36 0.06 0.17 -0.04 1.64 1.47 1zagA1 LEU 30 HB3 -0.30 0.02 -0.09 -0.04 1.64 1.23 1zagA1 LEU 30 HG -0.16 0.05 0.05 -0.04 1.64 1.53 1zagA1 LEU 30 HD13 -0.17 -0.01 -0.28 -0.04 0.93 0.42 1zagA1 LEU 30 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 1zagA1 GLY 31 H -0.88 0.52 0.31 -0.55 8.43 7.84 1zagA1 GLY 31 HA2 -0.32 0.42 1.24 -0.51 4.01 4.84 1zagA1 GLY 31 HA3 -0.37 -0.05 0.35 -0.51 4.01 3.43 1zagA1 SER 32 H -0.17 0.68 0.44 -0.55 8.46 8.86 1zagA1 SER 32 HA -0.03 0.05 1.13 -0.75 4.49 4.88 1zagA1 SER 32 HB2 -0.02 -0.06 -0.09 -0.04 3.95 3.73 1zagA1 SER 32 HB3 0.03 0.22 -0.29 -0.04 3.93 3.85 1zagA1 LEU 33 H 0.10 0.70 0.23 -0.55 8.37 8.86 1zagA1 LEU 33 HA 0.09 0.38 0.98 -0.75 4.35 5.04 1zagA1 LEU 33 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.68 1zagA1 LEU 33 HB3 0.19 -0.00 0.04 -0.04 1.64 1.83 1zagA1 LEU 33 HG -0.50 -0.07 -0.23 -0.04 1.64 0.80 1zagA1 LEU 33 HD13 -0.64 -0.01 -0.08 -0.04 0.93 0.15 1zagA1 LEU 33 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 1zagA1 ASN 34 H 0.15 0.40 0.22 -0.55 8.53 8.75 1zagA1 ASN 34 HA 0.13 0.01 0.33 -0.75 4.76 4.47 1zagA1 ASN 34 HB2 0.29 0.16 -0.10 -0.04 2.88 3.19 1zagA1 ASN 34 HB3 0.20 -0.15 0.30 -0.04 2.79 3.11 1zagA1 ASN 34 HD21 0.10 0.16 0.12 -0.04 7.03 7.37 1zagA1 ASN 34 HD22 0.25 0.07 0.09 -0.04 7.74 8.12 1zagA1 ASP 35 H 0.23 0.14 0.22 -0.55 8.40 8.45 1zagA1 ASP 35 HA 0.13 0.12 0.51 -0.75 4.63 4.64 1zagA1 ASP 35 HB2 0.29 -0.02 0.09 -0.04 2.71 3.03 1zagA1 ASP 35 HB3 0.18 -0.03 0.08 -0.04 2.70 2.89 1zagA1 LEU 36 H 0.28 0.45 -0.08 -0.55 8.37 8.47 1zagA1 LEU 36 HA 0.17 0.13 0.89 -0.75 4.35 4.79 1zagA1 LEU 36 HB2 0.64 0.03 0.04 -0.04 1.64 2.31 1zagA1 LEU 36 HB3 0.51 0.01 -0.01 -0.04 1.64 2.11 1zagA1 LEU 36 HG 0.39 -0.09 -0.05 -0.04 1.64 1.85 1zagA1 LEU 36 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 1zagA1 LEU 36 HD23 0.18 0.04 -0.11 -0.04 0.89 0.96 1zagA1 GLN 37 H 0.09 0.11 0.14 -0.55 8.47 8.26 1zagA1 GLN 37 HA -0.14 0.22 0.84 -0.75 4.36 4.53 1zagA1 GLN 37 HB2 -0.05 -0.10 0.13 -0.04 2.15 2.08 1zagA1 GLN 37 HB3 -0.20 0.05 0.01 -0.04 2.02 1.84 1zagA1 GLN 37 HG2 -0.13 -0.01 -0.03 -0.04 2.40 2.20 1zagA1 GLN 37 HG3 -0.11 0.07 -0.12 -0.04 2.39 2.18 1zagA1 GLN 37 HE21 -0.04 -0.01 0.03 -0.04 6.97 6.91 1zagA1 GLN 37 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.59 1zagA1 PHE 38 H -0.52 0.42 0.27 -0.55 8.34 7.96 1zagA1 PHE 38 HA -0.17 0.21 0.85 -0.75 4.62 4.75 1zagA1 PHE 38 HB2 -1.62 -0.01 0.08 -0.04 3.15 1.56 1zagA1 PHE 38 HB3 -2.34 0.01 -0.05 -0.04 3.06 0.64 1zagA1 PHE 38 HD2 -0.36 -0.03 -0.27 -0.04 7.28 6.58 1zagA1 PHE 38 HE2 -0.24 0.04 -0.23 -0.04 7.38 6.92 1zagA1 PHE 38 HZ -0.09 -0.01 -0.13 -0.04 7.32 7.05 1zagA1 PHE 39 H -0.63 0.32 0.17 -0.55 8.34 7.64 1zagA1 PHE 39 HA -0.36 0.22 0.53 -0.75 4.62 4.26 1zagA1 PHE 39 HB2 -0.64 0.07 -0.10 -0.04 3.15 2.44 1zagA1 PHE 39 HB3 -0.35 -0.05 -0.48 -0.04 3.06 2.14 1zagA1 PHE 39 HD2 -0.82 0.01 -0.07 -0.04 7.28 6.36 1zagA1 PHE 39 HE2 0.04 -0.00 -0.26 -0.04 7.38 7.12 1zagA1 PHE 39 HZ 0.19 -0.03 -0.28 -0.04 7.32 7.15 1zagA1 ARG 40 H -0.31 0.59 0.33 -0.55 8.46 8.52 1zagA1 ARG 40 HA -0.88 0.24 0.95 -0.75 4.34 3.89 1zagA1 ARG 40 HB2 -0.28 0.01 0.23 -0.04 1.90 1.81 1zagA1 ARG 40 HB3 -0.32 -0.03 -0.12 -0.04 1.80 1.29 1zagA1 ARG 40 HG2 -0.20 0.10 0.02 -0.04 1.67 1.54 1zagA1 ARG 40 HG3 -0.17 -0.03 -0.19 -0.04 1.67 1.24 1zagA1 ARG 40 HD2 -0.15 -0.02 -0.01 -0.04 3.22 3.00 1zagA1 ARG 40 HD3 -0.15 -0.01 -0.06 -0.04 3.22 2.96 1zagA1 TYR 41 H -0.18 0.38 0.31 -0.55 8.29 8.26 1zagA1 TYR 41 HA -0.06 0.25 0.56 -0.75 4.56 4.56 1zagA1 TYR 41 HB2 0.16 0.13 -0.01 -0.04 3.06 3.30 1zagA1 TYR 41 HB3 0.05 -0.08 -0.23 -0.04 2.98 2.67 1zagA1 TYR 41 HD2 0.10 -0.07 -0.58 -0.04 7.15 6.56 1zagA1 TYR 41 HE2 0.15 0.10 -0.31 -0.04 6.85 6.76 1zagA1 ASN 42 H -0.51 0.19 0.25 -0.55 8.53 7.91 1zagA1 ASN 42 HA -0.04 0.36 1.05 -0.75 4.76 5.37 1zagA1 ASN 42 HB2 -0.11 0.10 0.29 -0.04 2.88 3.11 1zagA1 ASN 42 HB3 -0.14 0.06 0.02 -0.04 2.79 2.70 1zagA1 ASN 42 HD21 -0.13 0.05 0.08 -0.04 7.03 6.99 1zagA1 ASN 42 HD22 -0.14 0.05 0.02 -0.04 7.74 7.63 1zagA1 SER 43 H 0.03 0.65 0.33 -0.55 8.46 8.92 1zagA1 SER 43 HA 0.01 0.10 0.41 -0.75 4.49 4.24 1zagA1 SER 43 HB2 0.05 0.11 0.15 -0.04 3.95 4.22 1zagA1 SER 43 HB3 0.19 -0.01 0.21 -0.04 3.93 4.28 1zagA1 LYS 44 H -0.11 -0.01 -0.31 -0.55 8.42 7.43 1zagA1 LYS 44 HA -0.05 0.19 0.65 -0.75 4.32 4.36 1zagA1 LYS 44 HB2 -0.07 0.05 0.10 -0.04 1.87 1.92 1zagA1 LYS 44 HB3 -0.09 -0.12 0.16 -0.04 1.79 1.71 1zagA1 LYS 44 HG2 -0.05 0.01 -0.24 -0.04 1.46 1.14 1zagA1 LYS 44 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 1zagA1 LYS 44 HD2 -0.03 0.16 0.05 -0.04 1.69 1.83 1zagA1 LYS 44 HD3 -0.05 -0.06 0.02 -0.04 1.68 1.56 1zagA1 LYS 44 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1zagA1 LYS 44 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1zagA1 ASP 45 H -0.15 0.01 0.08 -0.55 8.40 7.79 1zagA1 ASP 45 HA -0.07 0.17 0.52 -0.75 4.63 4.49 1zagA1 ASP 45 HB2 -0.16 -0.10 0.11 -0.04 2.71 2.52 1zagA1 ASP 45 HB3 -0.08 0.05 0.11 -0.04 2.70 2.74 1zagA1 ARG 46 H -0.30 0.30 -0.21 -0.55 8.46 7.69 1zagA1 ARG 46 HA -0.57 0.01 0.24 -0.75 4.34 3.27 1zagA1 ARG 46 HB2 -0.06 0.09 -0.52 -0.04 1.90 1.37 1zagA1 ARG 46 HB3 0.01 -0.02 0.21 -0.04 1.80 1.95 1zagA1 ARG 46 HG2 0.06 -0.04 0.03 -0.04 1.67 1.67 1zagA1 ARG 46 HG3 0.06 -0.08 0.02 -0.04 1.67 1.63 1zagA1 ARG 46 HD2 -0.05 0.25 -0.10 -0.04 3.22 3.28 1zagA1 ARG 46 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1zagA1 LYS 47 H -0.31 -0.03 -0.34 -0.55 8.42 7.19 1zagA1 LYS 47 HA 0.11 0.18 1.03 -0.75 4.32 4.89 1zagA1 LYS 47 HB2 -0.05 -0.09 -0.04 -0.04 1.87 1.66 1zagA1 LYS 47 HB3 0.02 0.02 -0.11 -0.04 1.79 1.68 1zagA1 LYS 47 HG2 -0.01 0.32 -0.29 -0.04 1.46 1.44 1zagA1 LYS 47 HG3 0.00 -0.06 -0.04 -0.04 1.46 1.33 1zagA1 LYS 47 HD2 0.07 -0.07 0.03 -0.04 1.69 1.68 1zagA1 LYS 47 HD3 0.10 -0.01 0.20 -0.04 1.68 1.93 1zagA1 LYS 47 HE2 0.06 -0.08 0.05 -0.04 2.99 2.98 1zagA1 LYS 47 HE3 0.05 0.13 0.04 -0.04 2.99 3.16 1zagA1 SER 48 H 0.25 0.19 0.16 -0.55 8.46 8.51 1zagA1 SER 48 HA 0.34 0.29 0.78 -0.75 4.49 5.15 1zagA1 SER 48 HB2 0.35 0.10 0.24 -0.04 3.95 4.60 1zagA1 SER 48 HB3 0.30 0.00 -0.04 -0.04 3.93 4.15 1zagA1 GLN 49 H -0.07 0.44 0.28 -0.55 8.47 8.58 1zagA1 GLN 49 HA -0.46 0.22 1.05 -0.75 4.36 4.42 1zagA1 GLN 49 HB2 -0.15 -0.08 0.08 -0.04 2.15 1.95 1zagA1 GLN 49 HB3 -0.17 0.12 0.03 -0.04 2.02 1.97 1zagA1 GLN 49 HG2 -0.09 0.04 -0.14 -0.04 2.40 2.17 1zagA1 GLN 49 HG3 -0.08 -0.05 -0.50 -0.04 2.39 1.72 1zagA1 GLN 49 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 1zagA1 GLN 49 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.59 1zagA1 PRO 50 HA -0.33 0.24 0.65 -0.51 4.44 4.48 1zagA1 PRO 50 HB2 0.17 0.07 -0.25 -0.04 2.28 2.23 1zagA1 PRO 50 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.97 1zagA1 PRO 50 HG2 -0.07 -0.00 0.02 -0.04 2.03 1.94 1zagA1 PRO 50 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 1zagA1 PRO 50 HD2 -0.38 0.06 0.27 -0.04 3.68 3.58 1zagA1 PRO 50 HD3 -1.54 0.10 0.21 -0.04 3.65 2.38 1zagA1 MET 51 H 0.14 0.51 0.10 -0.55 8.47 8.67 1zagA1 MET 51 HA 0.03 0.20 0.76 -0.75 4.52 4.75 1zagA1 MET 51 HB2 -0.01 0.02 -0.37 -0.04 2.15 1.74 1zagA1 MET 51 HB3 0.01 -0.12 -0.00 -0.04 2.03 1.88 1zagA1 MET 51 HG2 -0.08 0.10 -0.14 -0.04 2.63 2.47 1zagA1 MET 51 HG3 -0.15 0.03 -0.58 -0.04 2.56 1.82 1zagA1 MET 51 HE3 -0.27 -0.01 -0.39 -0.04 2.10 1.39 1zagA1 GLY 52 H 0.06 0.07 0.13 -0.55 8.43 8.14 1zagA1 GLY 52 HA2 0.06 0.07 0.50 -0.51 4.01 4.14 1zagA1 GLY 52 HA3 0.17 0.09 0.39 -0.51 4.01 4.15 1zagA1 LEU 53 H 0.03 0.17 0.20 -0.55 8.37 8.22 1zagA1 LEU 53 HA -0.10 0.11 0.49 -0.75 4.35 4.09 1zagA1 LEU 53 HB2 -0.71 -0.02 0.11 -0.04 1.64 0.98 1zagA1 LEU 53 HB3 -0.35 0.00 0.15 -0.04 1.64 1.40 1zagA1 LEU 53 HG -0.12 -0.06 0.03 -0.04 1.64 1.46 1zagA1 LEU 53 HD13 -0.27 0.02 0.06 -0.04 0.93 0.70 1zagA1 LEU 53 HD23 -0.10 0.09 -0.01 -0.04 0.89 0.83 1zagA1 TRP 54 H 0.42 0.44 -0.06 -0.55 7.97 8.22 1zagA1 TRP 54 HA 0.09 0.07 0.57 -0.75 4.62 4.59 1zagA1 TRP 54 HB2 0.14 0.19 0.24 -0.04 3.23 3.75 1zagA1 TRP 54 HB3 0.21 -0.03 0.15 -0.04 3.23 3.52 1zagA1 TRP 54 HD1 0.02 -0.02 0.00 -0.04 7.22 7.18 1zagA1 TRP 54 HE1 -0.07 0.02 -0.08 -0.04 10.20 10.03 1zagA1 TRP 54 HE3 0.11 0.23 0.07 -0.04 7.59 7.95 1zagA1 TRP 54 HZ2 0.03 -0.00 -0.05 -0.04 7.44 7.38 1zagA1 TRP 54 HZ3 0.08 -0.03 -0.21 -0.04 7.13 6.94 1zagA1 TRP 54 HH2 0.10 0.04 -0.06 -0.04 7.19 7.23 1zagA1 ARG 55 H 0.16 0.43 -0.59 -0.55 8.46 7.90 1zagA1 ARG 55 HA 0.13 0.02 0.28 -0.75 4.34 4.01 1zagA1 ARG 55 HB2 0.06 0.21 -0.02 -0.04 1.90 2.11 1zagA1 ARG 55 HB3 0.05 -0.04 -0.07 -0.04 1.80 1.70 1zagA1 ARG 55 HG2 0.02 0.09 -0.16 -0.04 1.67 1.58 1zagA1 ARG 55 HG3 0.07 -0.21 -0.36 -0.04 1.67 1.14 1zagA1 ARG 55 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.16 1zagA1 ARG 55 HD3 0.00 -0.06 0.02 -0.04 3.22 3.15 1zagA1 GLN 56 H 0.06 0.25 -0.45 -0.55 8.47 7.78 1zagA1 GLN 56 HA 0.07 0.16 0.78 -0.75 4.36 4.62 1zagA1 GLN 56 HB2 -0.00 0.09 0.03 -0.04 2.15 2.22 1zagA1 GLN 56 HB3 0.02 -0.05 0.11 -0.04 2.02 2.07 1zagA1 GLN 56 HG2 0.02 -0.00 -0.20 -0.04 2.40 2.18 1zagA1 GLN 56 HG3 0.00 0.05 -0.04 -0.04 2.39 2.36 1zagA1 GLN 56 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1zagA1 GLN 56 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1zagA1 VAL 57 H 0.14 0.22 -0.27 -0.55 8.24 7.78 1zagA1 VAL 57 HA 0.10 0.07 0.64 -0.75 4.13 4.18 1zagA1 VAL 57 HB 0.30 0.03 0.20 -0.04 2.12 2.62 1zagA1 VAL 57 HG13 0.23 -0.02 -0.03 -0.04 0.97 1.10 1zagA1 VAL 57 HG23 -0.11 0.01 0.11 -0.04 0.95 0.92 1zagA1 GLU 58 H 0.14 0.22 0.26 -0.55 8.60 8.67 1zagA1 GLU 58 HA 0.10 0.17 1.03 -0.75 4.29 4.83 1zagA1 GLU 58 HB2 0.08 0.02 0.10 -0.04 2.09 2.24 1zagA1 GLU 58 HB3 0.07 -0.06 0.08 -0.04 1.99 2.04 1zagA1 GLU 58 HG2 0.11 -0.00 -0.09 -0.04 2.34 2.31 1zagA1 GLU 58 HG3 0.11 0.08 -0.59 -0.04 2.34 1.90 1zagA1 GLY 59 H -0.05 0.17 0.14 -0.55 8.43 8.15 1zagA1 GLY 59 HA2 -0.05 -0.01 0.29 -0.51 4.01 3.73 1zagA1 GLY 59 HA3 0.14 0.18 0.52 -0.51 4.01 4.35 1zagA1 MET 60 H -0.27 0.10 -0.60 -0.55 8.47 7.15 1zagA1 MET 60 HA -1.79 0.13 0.34 -0.75 4.52 2.44 1zagA1 MET 60 HB2 -0.34 0.06 -0.03 -0.04 2.15 1.79 1zagA1 MET 60 HB3 -0.25 -0.01 -0.01 -0.04 2.03 1.72 1zagA1 MET 60 HG2 -0.50 -0.03 -0.39 -0.04 2.63 1.67 1zagA1 MET 60 HG3 -0.28 0.02 -0.02 -0.04 2.56 2.23 1zagA1 MET 60 HE3 0.24 -0.02 -0.01 -0.04 2.10 2.27 1zagA1 GLU 61 H -0.64 0.16 -0.07 -0.55 8.60 7.50 1zagA1 GLU 61 HA -0.44 0.19 0.59 -0.75 4.29 3.88 1zagA1 GLU 61 HB2 -0.62 0.11 -0.30 -0.04 2.09 1.23 1zagA1 GLU 61 HB3 -2.28 -0.00 -0.14 -0.04 1.99 -0.48 1zagA1 GLU 61 HG2 -0.38 0.01 -0.16 -0.04 2.34 1.77 1zagA1 GLU 61 HG3 -0.71 -0.05 -0.38 -0.04 2.34 1.16 1zagA1 ASP 62 H -0.35 0.23 0.04 -0.55 8.40 7.77 1zagA1 ASP 62 HA -0.25 0.14 0.65 -0.75 4.63 4.41 1zagA1 ASP 62 HB2 -0.13 0.14 0.11 -0.04 2.71 2.78 1zagA1 ASP 62 HB3 -0.11 -0.02 0.23 -0.04 2.70 2.77 1zagA1 TRP 63 H -0.24 0.37 0.15 -0.55 7.97 7.70 1zagA1 TRP 63 HA 0.02 0.03 0.35 -0.75 4.62 4.27 1zagA1 TRP 63 HB2 0.04 -0.03 0.16 -0.04 3.23 3.36 1zagA1 TRP 63 HB3 0.06 0.32 0.18 -0.04 3.23 3.76 1zagA1 TRP 63 HD1 0.04 0.00 0.12 -0.04 7.22 7.34 1zagA1 TRP 63 HE1 0.06 0.15 0.09 -0.04 10.20 10.46 1zagA1 TRP 63 HE3 -0.01 -0.09 -0.14 -0.04 7.59 7.31 1zagA1 TRP 63 HZ2 0.02 0.08 -0.03 -0.04 7.44 7.47 1zagA1 TRP 63 HZ3 -0.28 -0.03 -0.19 -0.04 7.13 6.58 1zagA1 TRP 63 HH2 -0.05 0.01 -0.17 -0.04 7.19 6.94 1zagA1 LYS 64 H 0.14 0.07 -0.20 -0.55 8.42 7.87 1zagA1 LYS 64 HA 0.14 0.16 0.49 -0.75 4.32 4.36 1zagA1 LYS 64 HB2 0.06 -0.07 0.10 -0.04 1.87 1.92 1zagA1 LYS 64 HB3 0.07 0.08 0.04 -0.04 1.79 1.93 1zagA1 LYS 64 HG2 0.10 0.08 0.05 -0.04 1.46 1.64 1zagA1 LYS 64 HG3 0.11 -0.08 0.09 -0.04 1.46 1.54 1zagA1 LYS 64 HD2 0.06 0.04 0.04 -0.04 1.69 1.79 1zagA1 LYS 64 HD3 0.04 -0.03 0.04 -0.04 1.68 1.70 1zagA1 LYS 64 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1zagA1 LYS 64 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 1zagA1 GLN 65 H 0.04 0.06 -0.09 -0.55 8.47 7.94 1zagA1 GLN 65 HA 0.04 0.10 0.41 -0.75 4.36 4.15 1zagA1 GLN 65 HB2 0.00 0.01 0.10 -0.04 2.15 2.22 1zagA1 GLN 65 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 1zagA1 GLN 65 HG2 0.00 -0.01 -0.23 -0.04 2.40 2.12 1zagA1 GLN 65 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1zagA1 GLN 65 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1zagA1 GLN 65 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1zagA1 ASP 66 H 0.10 0.50 -0.21 -0.55 8.40 8.25 1zagA1 ASP 66 HA 0.05 0.04 0.47 -0.75 4.63 4.43 1zagA1 ASP 66 HB2 0.10 0.06 -0.00 -0.04 2.71 2.83 1zagA1 ASP 66 HB3 0.34 0.09 0.03 -0.04 2.70 3.11 1zagA1 SER 67 H 0.19 0.51 -0.21 -0.55 8.46 8.41 1zagA1 SER 67 HA 0.27 -0.07 0.33 -0.75 4.49 4.26 1zagA1 SER 67 HB2 0.15 0.27 0.26 -0.04 3.95 4.58 1zagA1 SER 67 HB3 0.20 0.18 0.18 -0.04 3.93 4.46 1zagA1 GLN 68 H 0.08 0.27 -0.58 -0.55 8.47 7.68 1zagA1 GLN 68 HA 0.05 0.07 0.46 -0.75 4.36 4.20 1zagA1 GLN 68 HB2 0.03 0.20 0.12 -0.04 2.15 2.45 1zagA1 GLN 68 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 1zagA1 GLN 68 HG2 0.05 0.12 0.05 -0.04 2.40 2.58 1zagA1 GLN 68 HG3 0.03 -0.03 0.02 -0.04 2.39 2.36 1zagA1 GLN 68 HE21 0.05 0.02 -0.02 -0.04 6.97 6.97 1zagA1 GLN 68 HE22 0.06 0.05 -0.02 -0.04 7.69 7.74 1zagA1 LEU 69 H 0.02 0.35 -0.08 -0.55 8.37 8.12 1zagA1 LEU 69 HA -0.02 0.03 0.46 -0.75 4.35 4.06 1zagA1 LEU 69 HB2 -0.01 0.01 0.13 -0.04 1.64 1.74 1zagA1 LEU 69 HB3 0.00 0.15 0.22 -0.04 1.64 1.97 1zagA1 LEU 69 HG -0.03 -0.03 -0.29 -0.04 1.64 1.25 1zagA1 LEU 69 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 1zagA1 LEU 69 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 1zagA1 GLN 70 H -0.07 0.62 -0.17 -0.55 8.47 8.30 1zagA1 GLN 70 HA -0.22 -0.00 0.34 -0.75 4.36 3.73 1zagA1 GLN 70 HB2 -0.84 0.15 -0.05 -0.04 2.15 1.38 1zagA1 GLN 70 HB3 -1.40 -0.06 -0.16 -0.04 2.02 0.36 1zagA1 GLN 70 HG2 -0.06 0.17 -0.18 -0.04 2.40 2.29 1zagA1 GLN 70 HG3 -0.20 -0.01 -0.19 -0.04 2.39 1.94 1zagA1 GLN 70 HE21 0.08 -0.01 -0.16 -0.04 6.97 6.85 1zagA1 GLN 70 HE22 0.03 0.03 -0.14 -0.04 7.69 7.57 1zagA1 LYS 71 H -0.03 0.53 -0.22 -0.55 8.42 8.14 1zagA1 LYS 71 HA 0.06 -0.03 0.32 -0.75 4.32 3.91 1zagA1 LYS 71 HB2 0.12 0.17 0.17 -0.04 1.87 2.29 1zagA1 LYS 71 HB3 0.03 0.14 0.13 -0.04 1.79 2.05 1zagA1 LYS 71 HG2 0.04 0.01 0.01 -0.04 1.46 1.49 1zagA1 LYS 71 HG3 0.01 -0.03 -0.11 -0.04 1.46 1.29 1zagA1 LYS 71 HD2 0.13 -0.00 0.06 -0.04 1.69 1.83 1zagA1 LYS 71 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 1zagA1 LYS 71 HE2 -0.02 -0.10 0.19 -0.04 2.99 3.02 1zagA1 LYS 71 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1zagA1 ALA 72 H -0.06 0.38 -0.55 -0.55 8.40 7.63 1zagA1 ALA 72 HA -0.05 0.03 0.41 -0.75 4.34 3.97 1zagA1 ALA 72 HB3 -0.04 0.06 0.11 -0.04 1.41 1.49 1zagA1 ARG 73 H -0.09 0.54 0.02 -0.55 8.46 8.37 1zagA1 ARG 73 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 1zagA1 ARG 73 HB2 -0.19 0.09 0.07 -0.04 1.90 1.83 1zagA1 ARG 73 HB3 0.15 -0.08 -0.02 -0.04 1.80 1.80 1zagA1 ARG 73 HG2 -0.04 0.19 0.14 -0.04 1.67 1.92 1zagA1 ARG 73 HG3 0.03 -0.06 -0.08 -0.04 1.67 1.52 1zagA1 ARG 73 HD2 0.17 -0.04 -0.04 -0.04 3.22 3.27 1zagA1 ARG 73 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1zagA1 GLU 74 H -0.36 0.87 -0.30 -0.55 8.60 8.27 1zagA1 GLU 74 HA -1.44 -0.07 0.30 -0.75 4.29 2.32 1zagA1 GLU 74 HB2 -0.58 0.01 -0.05 -0.04 2.09 1.42 1zagA1 GLU 74 HB3 -0.25 0.21 0.11 -0.04 1.99 2.01 1zagA1 GLU 74 HG2 -0.28 0.01 -0.29 -0.04 2.34 1.73 1zagA1 GLU 74 HG3 -0.85 -0.10 -0.06 -0.04 2.34 1.28 1zagA1 ASP 75 H -0.15 0.57 -0.08 -0.55 8.40 8.19 1zagA1 ASP 75 HA -0.05 -0.03 0.34 -0.75 4.63 4.13 1zagA1 ASP 75 HB2 -0.05 0.16 0.18 -0.04 2.71 2.96 1zagA1 ASP 75 HB3 -0.03 -0.07 0.03 -0.04 2.70 2.59 1zagA1 ILE 76 H -0.05 0.46 -0.29 -0.55 8.25 7.82 1zagA1 ILE 76 HA -0.00 0.02 0.42 -0.75 4.18 3.86 1zagA1 ILE 76 HB 0.03 0.07 0.12 -0.04 1.89 2.07 1zagA1 ILE 76 HG12 -0.05 -0.04 -0.04 -0.04 1.49 1.33 1zagA1 ILE 76 HG13 -0.04 0.21 0.01 -0.04 1.21 1.35 1zagA1 ILE 76 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1zagA1 ILE 76 HD13 -0.06 -0.03 -0.13 -0.04 0.88 0.61 1zagA1 PHE 77 H 0.16 0.91 0.11 -0.55 8.34 8.97 1zagA1 PHE 77 HA 0.20 -0.04 0.36 -0.75 4.62 4.38 1zagA1 PHE 77 HB2 0.24 0.04 0.06 -0.04 3.15 3.44 1zagA1 PHE 77 HB3 0.01 0.06 0.11 -0.04 3.06 3.20 1zagA1 PHE 77 HD2 0.55 0.02 -0.18 -0.04 7.28 7.63 1zagA1 PHE 77 HE2 0.47 -0.02 -0.07 -0.04 7.38 7.72 1zagA1 PHE 77 HZ 0.38 0.06 -0.51 -0.04 7.32 7.20 1zagA1 MET 78 H 0.14 0.83 -0.07 -0.55 8.47 8.81 1zagA1 MET 78 HA 0.20 -0.04 0.33 -0.75 4.52 4.25 1zagA1 MET 78 HB2 0.04 0.14 0.03 -0.04 2.15 2.32 1zagA1 MET 78 HB3 0.10 -0.02 -0.03 -0.04 2.03 2.04 1zagA1 MET 78 HG2 -0.01 0.13 0.01 -0.04 2.63 2.72 1zagA1 MET 78 HG3 0.08 -0.03 -0.07 -0.04 2.56 2.50 1zagA1 MET 78 HE3 0.21 0.00 -0.07 -0.04 2.10 2.20 1zagA1 GLU 79 H 0.03 0.48 -0.32 -0.55 8.60 8.24 1zagA1 GLU 79 HA 0.01 0.02 0.44 -0.75 4.29 4.00 1zagA1 GLU 79 HB2 0.00 0.19 0.19 -0.04 2.09 2.43 1zagA1 GLU 79 HB3 0.00 0.10 0.15 -0.04 1.99 2.20 1zagA1 GLU 79 HG2 -0.01 -0.10 -0.02 -0.04 2.34 2.17 1zagA1 GLU 79 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1zagA1 THR 80 H -0.02 0.58 -0.15 -0.55 8.28 8.13 1zagA1 THR 80 HA -0.09 -0.02 0.39 -0.75 4.39 3.92 1zagA1 THR 80 HB -0.18 0.21 0.16 -0.04 4.32 4.47 1zagA1 THR 80 HG23 -0.29 -0.04 -0.13 -0.04 1.22 0.71 1zagA1 LEU 81 H -0.12 0.53 -0.18 -0.55 8.37 8.05 1zagA1 LEU 81 HA -0.13 -0.07 0.28 -0.75 4.35 3.67 1zagA1 LEU 81 HB2 -0.04 -0.05 0.02 -0.04 1.64 1.53 1zagA1 LEU 81 HB3 0.05 0.24 0.10 -0.04 1.64 1.99 1zagA1 LEU 81 HG 0.12 0.06 -0.31 -0.04 1.64 1.47 1zagA1 LEU 81 HD13 0.21 -0.05 -0.16 -0.04 0.93 0.88 1zagA1 LEU 81 HD23 0.21 -0.01 -0.31 -0.04 0.89 0.74 1zagA1 LYS 82 H -0.01 0.52 -0.33 -0.55 8.42 8.05 1zagA1 LYS 82 HA 0.03 -0.00 0.35 -0.75 4.32 3.95 1zagA1 LYS 82 HB2 0.03 0.04 0.13 -0.04 1.87 2.02 1zagA1 LYS 82 HB3 -0.00 0.26 0.26 -0.04 1.79 2.27 1zagA1 LYS 82 HG2 0.01 -0.05 -0.26 -0.04 1.46 1.11 1zagA1 LYS 82 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1zagA1 LYS 82 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1zagA1 LYS 82 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1zagA1 LYS 82 HE2 -0.01 0.12 0.06 -0.04 2.99 3.12 1zagA1 LYS 82 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1zagA1 ASP 83 H -0.06 0.63 -0.02 -0.55 8.40 8.41 1zagA1 ASP 83 HA -0.04 -0.01 0.37 -0.75 4.63 4.21 1zagA1 ASP 83 HB2 -0.14 0.07 0.17 -0.04 2.71 2.77 1zagA1 ASP 83 HB3 -0.10 -0.07 0.01 -0.04 2.70 2.50 1zagA1 ILE 84 H -0.19 0.63 -0.09 -0.55 8.25 8.05 1zagA1 ILE 84 HA -0.17 -0.07 0.31 -0.75 4.18 3.50 1zagA1 ILE 84 HB -0.42 0.16 0.08 -0.04 1.89 1.67 1zagA1 ILE 84 HG12 -0.52 -0.11 -0.04 -0.04 1.49 0.78 1zagA1 ILE 84 HG13 -0.41 0.25 0.03 -0.04 1.21 1.04 1zagA1 ILE 84 HG23 -1.02 -0.04 -0.15 -0.04 0.93 -0.32 1zagA1 ILE 84 HD13 -0.99 -0.03 -0.11 -0.04 0.88 -0.30 1zagA1 VAL 85 H -0.05 0.67 -0.18 -0.55 8.24 8.12 1zagA1 VAL 85 HA 0.05 -0.04 0.29 -0.75 4.13 3.68 1zagA1 VAL 85 HB 0.07 0.20 0.09 -0.04 2.12 2.44 1zagA1 VAL 85 HG13 0.15 -0.03 -0.35 -0.04 0.97 0.70 1zagA1 VAL 85 HG23 0.17 0.06 -0.03 -0.04 0.95 1.11 1zagA1 GLU 86 H 0.01 0.64 -0.16 -0.55 8.60 8.54 1zagA1 GLU 86 HA 0.02 -0.11 0.48 -0.75 4.29 3.92 1zagA1 GLU 86 HB2 -0.00 0.17 0.26 -0.04 2.09 2.48 1zagA1 GLU 86 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 1zagA1 GLU 86 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 1zagA1 GLU 86 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1zagA1 TYR 87 H 0.06 0.53 -0.08 -0.55 8.29 8.25 1zagA1 TYR 87 HA -0.16 -0.01 0.34 -0.75 4.56 3.97 1zagA1 TYR 87 HB2 -0.19 -0.03 0.13 -0.04 3.06 2.92 1zagA1 TYR 87 HB3 -0.30 0.15 0.20 -0.04 2.98 2.99 1zagA1 TYR 87 HD2 -1.07 0.03 -0.04 -0.04 7.15 6.02 1zagA1 TYR 87 HE2 -0.32 -0.01 -0.03 -0.04 6.85 6.46 1zagA1 TYR 88 H 0.17 0.38 -0.14 -0.55 8.29 8.15 1zagA1 TYR 88 HA -0.09 0.10 0.57 -0.75 4.56 4.37 1zagA1 TYR 88 HB2 0.01 0.03 0.05 -0.04 3.06 3.11 1zagA1 TYR 88 HB3 0.04 -0.01 0.15 -0.04 2.98 3.12 1zagA1 TYR 88 HD2 0.03 0.14 0.02 -0.04 7.15 7.31 1zagA1 TYR 88 HE2 0.07 -0.04 0.01 -0.04 6.85 6.85 1zagA1 ASN 89 H -0.03 0.58 -0.72 -0.55 8.53 7.81 1zagA1 ASN 89 HA 0.00 0.02 0.37 -0.75 4.76 4.40 1zagA1 ASN 89 HB2 0.00 0.11 -0.00 -0.04 2.88 2.94 1zagA1 ASN 89 HB3 -0.00 -0.09 0.21 -0.04 2.79 2.86 1zagA1 ASN 89 HD21 -0.14 -0.03 0.01 -0.04 7.03 6.83 1zagA1 ASN 89 HD22 -0.07 -0.02 -0.09 -0.04 7.74 7.52 1zagA1 ASP 90 H 0.09 0.46 -0.11 -0.55 8.40 8.29 1zagA1 ASP 90 HA 0.10 0.19 0.82 -0.75 4.63 4.98 1zagA1 ASP 90 HB2 0.17 0.18 -0.25 -0.04 2.71 2.77 1zagA1 ASP 90 HB3 0.22 -0.03 -0.05 -0.04 2.70 2.80 1zagA1 SER 91 H 0.07 0.16 -0.10 -0.55 8.46 8.04 1zagA1 SER 91 HA 0.09 0.04 0.22 -0.75 4.49 4.09 1zagA1 SER 91 HB2 0.04 0.03 0.05 -0.04 3.95 4.03 1zagA1 SER 91 HB3 0.04 0.00 0.05 -0.04 3.93 3.98 1zagA1 ASN 92 H 0.07 0.01 -0.75 -0.55 8.53 7.32 1zagA1 ASN 92 HA 0.04 0.26 0.99 -0.75 4.76 5.30 1zagA1 ASN 92 HB2 0.03 -0.05 -0.07 -0.04 2.88 2.75 1zagA1 ASN 92 HB3 0.03 -0.01 0.07 -0.04 2.79 2.84 1zagA1 ASN 92 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 1zagA1 ASN 92 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 1zagA1 GLY 93 H 0.12 0.41 -0.14 -0.55 8.43 8.27 1zagA1 GLY 93 HA2 -0.03 0.16 0.91 -0.51 4.01 4.54 1zagA1 GLY 93 HA3 0.00 0.02 0.27 -0.51 4.01 3.80 1zagA1 SER 94 H -0.21 0.14 0.13 -0.55 8.46 7.98 1zagA1 SER 94 HA -0.09 0.07 0.79 -0.75 4.49 4.51 1zagA1 SER 94 HB2 -0.13 -0.02 0.20 -0.04 3.95 3.95 1zagA1 SER 94 HB3 -0.09 0.02 0.04 -0.04 3.93 3.86 1zagA1 HIS 95 H 0.03 0.12 0.33 -0.55 8.41 8.35 1zagA1 HIS 95 HA -0.07 0.19 0.85 -0.75 4.63 4.84 1zagA1 HIS 95 HB2 0.13 0.00 -0.02 -0.04 3.26 3.34 1zagA1 HIS 95 HB3 -0.03 -0.04 0.06 -0.04 3.20 3.16 1zagA1 HIS 95 HD2 0.11 0.10 -0.26 -0.04 6.97 6.87 1zagA1 HIS 95 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 1zagA1 VAL 96 H -0.05 0.16 0.28 -0.55 8.24 8.08 1zagA1 VAL 96 HA 0.15 0.47 1.30 -0.75 4.13 5.30 1zagA1 VAL 96 HB 0.04 -0.15 0.09 -0.04 2.12 2.06 1zagA1 VAL 96 HG13 0.12 0.04 -0.06 -0.04 0.97 1.03 1zagA1 VAL 96 HG23 0.03 0.02 -0.18 -0.04 0.95 0.78 1zagA1 LEU 97 H 0.27 0.64 0.41 -0.55 8.37 9.15 1zagA1 LEU 97 HA 0.28 0.25 1.08 -0.75 4.35 5.20 1zagA1 LEU 97 HB2 0.11 -0.01 -0.04 -0.04 1.64 1.66 1zagA1 LEU 97 HB3 0.12 -0.02 0.13 -0.04 1.64 1.82 1zagA1 LEU 97 HG 0.05 0.00 -0.31 -0.04 1.64 1.35 1zagA1 LEU 97 HD13 0.07 0.02 -0.11 -0.04 0.93 0.87 1zagA1 LEU 97 HD23 -0.61 0.00 -0.12 -0.04 0.89 0.12 1zagA1 GLN 98 H 0.43 0.53 0.37 -0.55 8.47 9.25 1zagA1 GLN 98 HA 0.51 0.39 1.31 -0.75 4.36 5.81 1zagA1 GLN 98 HB2 0.22 -0.05 -0.02 -0.04 2.15 2.27 1zagA1 GLN 98 HB3 0.35 -0.07 0.17 -0.04 2.02 2.43 1zagA1 GLN 98 HG2 0.22 -0.01 -0.18 -0.04 2.40 2.39 1zagA1 GLN 98 HG3 0.15 0.17 0.08 -0.04 2.39 2.76 1zagA1 GLN 98 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 1zagA1 GLN 98 HE22 0.02 0.03 -0.10 -0.04 7.69 7.60 1zagA1 GLY 99 H 0.44 0.72 0.44 -0.55 8.43 9.48 1zagA1 GLY 99 HA2 0.12 0.28 1.22 -0.51 4.01 5.12 1zagA1 GLY 99 HA3 0.36 -0.05 0.39 -0.51 4.01 4.19 1zagA1 ARG 100 H 0.22 0.72 0.42 -0.55 8.46 9.27 1zagA1 ARG 100 HA -0.01 0.39 1.08 -0.75 4.34 5.05 1zagA1 ARG 100 HB2 0.46 -0.06 0.12 -0.04 1.90 2.39 1zagA1 ARG 100 HB3 0.41 0.03 0.04 -0.04 1.80 2.24 1zagA1 ARG 100 HG2 0.12 0.05 -0.01 -0.04 1.67 1.79 1zagA1 ARG 100 HG3 0.25 -0.10 -0.69 -0.04 1.67 1.08 1zagA1 ARG 100 HD2 0.48 -0.02 -0.16 -0.04 3.22 3.48 1zagA1 ARG 100 HD3 0.20 0.00 -0.09 -0.04 3.22 3.29 1zagA1 PHE 101 H -0.53 0.52 0.39 -0.55 8.34 8.16 1zagA1 PHE 101 HA -0.79 0.22 0.72 -0.75 4.62 4.01 1zagA1 PHE 101 HB2 -0.77 0.09 0.28 -0.04 3.15 2.70 1zagA1 PHE 101 HB3 -0.75 -0.06 0.01 -0.04 3.06 2.22 1zagA1 PHE 101 HD2 -0.34 -0.00 -0.25 -0.04 7.28 6.64 1zagA1 PHE 101 HE2 -0.97 -0.01 -0.13 -0.04 7.38 6.23 1zagA1 PHE 101 HZ -0.81 -0.01 -0.11 -0.04 7.32 6.34 1zagA1 GLY 102 H -0.70 0.55 0.49 -0.55 8.43 8.23 1zagA1 GLY 102 HA2 -0.01 -0.03 0.43 -0.51 4.01 3.89 1zagA1 GLY 102 HA3 -0.23 0.29 0.80 -0.51 4.01 4.36 1zagA1 CYS 103 H 0.01 0.40 0.42 -0.55 8.50 8.79 1zagA1 CYS 103 HA 0.08 0.15 0.95 -0.75 4.58 5.00 1zagA1 CYS 103 HB2 -0.00 0.10 0.27 -0.04 2.97 3.30 1zagA1 CYS 103 HB3 -0.07 0.07 0.09 -0.04 2.97 3.03 1zagA1 GLU 104 H 0.07 0.55 0.34 -0.55 8.60 9.01 1zagA1 GLU 104 HA 0.09 0.17 0.99 -0.75 4.29 4.78 1zagA1 GLU 104 HB2 0.08 0.08 -0.02 -0.04 2.09 2.19 1zagA1 GLU 104 HB3 0.12 -0.02 -0.21 -0.04 1.99 1.84 1zagA1 GLU 104 HG2 0.12 -0.06 -0.25 -0.04 2.34 2.10 1zagA1 GLU 104 HG3 0.07 -0.10 -0.26 -0.04 2.34 2.01 1zagA1 ILE 105 H 0.11 0.65 0.40 -0.55 8.25 8.85 1zagA1 ILE 105 HA 0.05 0.13 0.98 -0.75 4.18 4.58 1zagA1 ILE 105 HB 0.07 -0.01 -0.36 -0.04 1.89 1.54 1zagA1 ILE 105 HG12 0.14 0.00 0.05 -0.04 1.49 1.65 1zagA1 ILE 105 HG13 0.19 0.01 -0.18 -0.04 1.21 1.19 1zagA1 ILE 105 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 1zagA1 ILE 105 HD13 0.05 0.01 -0.15 -0.04 0.88 0.75 1zagA1 GLU 106 H 0.05 0.83 0.15 -0.55 8.60 9.08 1zagA1 GLU 106 HA 0.03 0.25 0.61 -0.75 4.29 4.43 1zagA1 GLU 106 HB2 0.02 -0.05 -0.18 -0.04 2.09 1.84 1zagA1 GLU 106 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 1zagA1 GLU 106 HG2 0.01 0.08 -0.16 -0.04 2.34 2.23 1zagA1 GLU 106 HG3 -0.01 -0.06 -0.10 -0.04 2.34 2.12 1zagA1 ASN 107 H 0.05 0.34 -0.12 -0.55 8.53 8.26 1zagA1 ASN 107 HA 0.05 0.36 0.27 -0.75 4.76 4.68 1zagA1 ASN 107 HB2 0.02 0.16 0.10 -0.04 2.88 3.13 1zagA1 ASN 107 HB3 0.02 -0.01 0.21 -0.04 2.79 2.96 1zagA1 ASN 107 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1zagA1 ASN 107 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 1zagA1 ASN 108 H 0.09 0.08 -0.27 -0.55 8.53 7.89 1zagA1 ASN 108 HA 0.05 -0.04 0.17 -0.75 4.76 4.18 1zagA1 ASN 108 HB2 0.04 -0.03 -0.09 -0.04 2.88 2.76 1zagA1 ASN 108 HB3 0.03 0.28 -0.11 -0.04 2.79 2.95 1zagA1 ASN 108 HD21 0.01 -0.03 0.04 -0.04 7.03 7.00 1zagA1 ASN 108 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1zagA1 ARG 109 H 0.04 0.35 -0.87 -0.55 8.46 7.43 1zagA1 ARG 109 HA 0.02 0.13 1.00 -0.75 4.34 4.74 1zagA1 ARG 109 HB2 0.02 0.16 0.07 -0.04 1.90 2.11 1zagA1 ARG 109 HB3 0.02 0.04 -0.05 -0.04 1.80 1.77 1zagA1 ARG 109 HG2 0.01 -0.04 0.05 -0.04 1.67 1.66 1zagA1 ARG 109 HG3 0.02 0.06 -0.10 -0.04 1.67 1.61 1zagA1 ARG 109 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1zagA1 ARG 109 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1zagA1 SER 110 H 0.02 0.15 0.15 -0.55 8.46 8.23 1zagA1 SER 110 HA 0.03 0.02 0.52 -0.75 4.49 4.30 1zagA1 SER 110 HB2 0.01 -0.00 0.23 -0.04 3.95 4.15 1zagA1 SER 110 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 1zagA1 SER 111 H 0.04 0.63 0.55 -0.55 8.46 9.14 1zagA1 SER 111 HA 0.03 0.22 1.02 -0.75 4.49 5.01 1zagA1 SER 111 HB2 0.03 -0.04 0.13 -0.04 3.95 4.02 1zagA1 SER 111 HB3 0.03 0.10 0.00 -0.04 3.93 4.02 1zagA1 GLY 112 H 0.05 0.22 0.24 -0.55 8.43 8.40 1zagA1 GLY 112 HA2 0.08 0.05 0.35 -0.51 4.01 3.97 1zagA1 GLY 112 HA3 0.09 0.12 0.60 -0.51 4.01 4.31 1zagA1 ALA 113 H 0.17 0.36 0.28 -0.55 8.40 8.67 1zagA1 ALA 113 HA 0.18 0.12 0.68 -0.75 4.34 4.57 1zagA1 ALA 113 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 1zagA1 PHE 114 H -0.10 0.61 0.48 -0.55 8.34 8.78 1zagA1 PHE 114 HA 0.23 0.13 0.72 -0.75 4.62 4.95 1zagA1 PHE 114 HB2 0.20 -0.03 0.09 -0.04 3.15 3.38 1zagA1 PHE 114 HB3 0.14 0.11 -0.18 -0.04 3.06 3.08 1zagA1 PHE 114 HD2 0.16 0.00 -0.28 -0.04 7.28 7.12 1zagA1 PHE 114 HE2 0.07 0.00 -0.33 -0.04 7.38 7.09 1zagA1 PHE 114 HZ 0.01 0.02 -0.21 -0.04 7.32 7.11 1zagA1 TRP 115 H 0.54 0.27 0.19 -0.55 7.97 8.42 1zagA1 TRP 115 HA 0.23 0.20 0.91 -0.75 4.62 5.20 1zagA1 TRP 115 HB2 0.12 0.03 -0.18 -0.04 3.23 3.16 1zagA1 TRP 115 HB3 0.14 -0.11 0.21 -0.04 3.23 3.43 1zagA1 TRP 115 HD1 0.22 0.09 -0.08 -0.04 7.22 7.41 1zagA1 TRP 115 HE1 0.27 -0.02 -0.09 -0.04 10.20 10.32 1zagA1 TRP 115 HE3 -0.18 0.01 -0.04 -0.04 7.59 7.34 1zagA1 TRP 115 HZ2 -0.29 -0.00 -0.06 -0.04 7.44 7.04 1zagA1 TRP 115 HZ3 -0.22 0.03 0.05 -0.04 7.13 6.94 1zagA1 TRP 115 HH2 -0.37 0.00 -0.04 -0.04 7.19 6.74 1zagA1 LYS 116 H 0.57 0.73 0.46 -0.55 8.42 9.63 1zagA1 LYS 116 HA 0.58 0.18 1.13 -0.75 4.32 5.45 1zagA1 LYS 116 HB2 0.39 -0.05 -0.13 -0.04 1.87 2.04 1zagA1 LYS 116 HB3 0.33 0.01 0.06 -0.04 1.79 2.15 1zagA1 LYS 116 HG2 -0.32 0.05 0.01 -0.04 1.46 1.16 1zagA1 LYS 116 HG3 0.25 0.03 0.14 -0.04 1.46 1.85 1zagA1 LYS 116 HD2 0.18 -0.01 -0.02 -0.04 1.69 1.79 1zagA1 LYS 116 HD3 0.14 -0.00 -0.06 -0.04 1.68 1.72 1zagA1 LYS 116 HE2 -0.35 -0.01 -0.03 -0.04 2.99 2.55 1zagA1 LYS 116 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.82 1zagA1 TYR 117 H 0.43 0.62 0.50 -0.55 8.29 9.29 1zagA1 TYR 117 HA 0.41 0.40 1.26 -0.75 4.56 5.87 1zagA1 TYR 117 HB2 0.34 -0.14 0.17 -0.04 3.06 3.39 1zagA1 TYR 117 HB3 0.25 -0.01 0.02 -0.04 2.98 3.19 1zagA1 TYR 117 HD2 0.47 0.04 -0.17 -0.04 7.15 7.44 1zagA1 TYR 117 HE2 0.51 -0.00 -0.13 -0.04 6.85 7.18 1zagA1 TYR 118 H 0.53 0.69 0.42 -0.55 8.29 9.39 1zagA1 TYR 118 HA 0.30 0.22 1.16 -0.75 4.56 5.48 1zagA1 TYR 118 HB2 0.19 -0.11 0.12 -0.04 3.06 3.22 1zagA1 TYR 118 HB3 0.14 0.07 -0.27 -0.04 2.98 2.89 1zagA1 TYR 118 HD2 0.16 0.11 -0.28 -0.04 7.15 7.09 1zagA1 TYR 118 HE2 0.11 0.01 -0.14 -0.04 6.85 6.78 1zagA1 TYR 119 H 0.40 0.34 0.07 -0.55 8.29 8.55 1zagA1 TYR 119 HA 0.08 0.23 1.03 -0.75 4.56 5.14 1zagA1 TYR 119 HB2 -0.17 -0.08 0.04 -0.04 3.06 2.81 1zagA1 TYR 119 HB3 0.16 0.02 0.09 -0.04 2.98 3.21 1zagA1 TYR 119 HD2 -0.06 0.00 -0.03 -0.04 7.15 7.02 1zagA1 TYR 119 HE2 -0.24 0.02 -0.09 -0.04 6.85 6.50 1zagA1 ASP 120 H -0.18 0.88 0.40 -0.55 8.40 8.96 1zagA1 ASP 120 HA -0.11 -0.01 0.41 -0.75 4.63 4.17 1zagA1 ASP 120 HB2 -0.44 0.06 -0.12 -0.04 2.71 2.16 1zagA1 ASP 120 HB3 -0.14 0.04 0.27 -0.04 2.70 2.82 1zagA1 GLY 121 H 0.08 0.10 -0.33 -0.55 8.43 7.74 1zagA1 GLY 121 HA2 0.05 -0.02 0.24 -0.51 4.01 3.76 1zagA1 GLY 121 HA3 0.03 0.10 0.38 -0.51 4.01 4.00 1zagA1 LYS 122 H 0.10 0.50 -0.73 -0.55 8.42 7.74 1zagA1 LYS 122 HA 0.13 0.07 0.58 -0.75 4.32 4.35 1zagA1 LYS 122 HB2 0.16 0.09 0.06 -0.04 1.87 2.13 1zagA1 LYS 122 HB3 0.12 0.00 0.07 -0.04 1.79 1.94 1zagA1 LYS 122 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 1zagA1 LYS 122 HG3 0.05 0.11 0.05 -0.04 1.46 1.63 1zagA1 LYS 122 HD2 0.07 -0.03 0.04 -0.04 1.69 1.72 1zagA1 LYS 122 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1zagA1 LYS 122 HE2 -0.02 0.11 0.08 -0.04 2.99 3.12 1zagA1 LYS 122 HE3 0.10 -0.01 0.02 -0.04 2.99 3.06 1zagA1 ASP 123 H 0.08 0.13 0.16 -0.55 8.40 8.22 1zagA1 ASP 123 HA -0.06 0.10 0.56 -0.75 4.63 4.47 1zagA1 ASP 123 HB2 -0.25 -0.00 0.14 -0.04 2.71 2.56 1zagA1 ASP 123 HB3 -0.69 0.01 -0.06 -0.04 2.70 1.93 1zagA1 TYR 124 H 0.21 0.64 0.41 -0.55 8.29 9.01 1zagA1 TYR 124 HA 0.16 0.12 0.97 -0.75 4.56 5.06 1zagA1 TYR 124 HB2 0.19 -0.11 0.01 -0.04 3.06 3.11 1zagA1 TYR 124 HB3 0.16 -0.03 0.08 -0.04 2.98 3.15 1zagA1 TYR 124 HD2 -0.07 0.05 -0.04 -0.04 7.15 7.05 1zagA1 TYR 124 HE2 -0.40 0.01 -0.08 -0.04 6.85 6.33 1zagA1 ILE 125 H 0.45 0.25 0.33 -0.55 8.25 8.73 1zagA1 ILE 125 HA 0.07 0.36 0.98 -0.75 4.18 4.83 1zagA1 ILE 125 HB -0.26 -0.08 -0.14 -0.04 1.89 1.37 1zagA1 ILE 125 HG12 0.51 -0.03 -0.12 -0.04 1.49 1.81 1zagA1 ILE 125 HG13 -0.03 0.18 -0.19 -0.04 1.21 1.12 1zagA1 ILE 125 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.83 1zagA1 ILE 125 HD13 -0.43 0.01 -0.16 -0.04 0.88 0.26 1zagA1 GLU 126 H 0.27 0.62 0.39 -0.55 8.60 9.33 1zagA1 GLU 126 HA 0.60 0.17 1.11 -0.75 4.29 5.41 1zagA1 GLU 126 HB2 0.56 -0.02 -0.07 -0.04 2.09 2.51 1zagA1 GLU 126 HB3 0.43 0.02 0.08 -0.04 1.99 2.48 1zagA1 GLU 126 HG2 0.22 0.06 -0.22 -0.04 2.34 2.37 1zagA1 GLU 126 HG3 0.35 0.03 0.13 -0.04 2.34 2.80 1zagA1 PHE 127 H 0.25 0.69 0.40 -0.55 8.34 9.12 1zagA1 PHE 127 HA -0.66 0.14 0.95 -0.75 4.62 4.30 1zagA1 PHE 127 HB2 -3.02 -0.03 -0.00 -0.04 3.15 0.06 1zagA1 PHE 127 HB3 -0.52 -0.01 0.14 -0.04 3.06 2.62 1zagA1 PHE 127 HD2 -1.60 -0.03 -0.27 -0.04 7.28 5.33 1zagA1 PHE 127 HE2 -0.23 0.01 -0.17 -0.04 7.38 6.94 1zagA1 PHE 127 HZ -0.13 0.17 -0.05 -0.04 7.32 7.27 1zagA1 ASN 128 H -0.88 0.94 0.40 -0.55 8.53 8.44 1zagA1 ASN 128 HA -0.23 0.16 0.92 -0.75 4.76 4.85 1zagA1 ASN 128 HB2 -0.17 0.07 0.05 -0.04 2.88 2.78 1zagA1 ASN 128 HB3 -0.32 0.07 0.25 -0.04 2.79 2.74 1zagA1 ASN 128 HD21 -0.05 0.03 -0.01 -0.04 7.03 6.96 1zagA1 ASN 128 HD22 -0.06 0.05 -0.00 -0.04 7.74 7.69 1zagA1 LYS 129 H -0.19 0.28 0.07 -0.55 8.42 8.02 1zagA1 LYS 129 HA -0.40 0.05 0.41 -0.75 4.32 3.64 1zagA1 LYS 129 HB2 0.22 0.03 0.12 -0.04 1.87 2.20 1zagA1 LYS 129 HB3 0.26 -0.00 0.04 -0.04 1.79 2.05 1zagA1 LYS 129 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.34 1zagA1 LYS 129 HG3 0.04 0.06 -0.31 -0.04 1.46 1.21 1zagA1 LYS 129 HD2 0.11 0.03 -0.06 -0.04 1.69 1.73 1zagA1 LYS 129 HD3 0.15 -0.02 -0.07 -0.04 1.68 1.69 1zagA1 LYS 129 HE2 0.07 0.02 -0.14 -0.04 2.99 2.90 1zagA1 LYS 129 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.96 1zagA1 GLU 130 H -0.14 0.01 -0.35 -0.55 8.60 7.57 1zagA1 GLU 130 HA -0.03 0.18 0.58 -0.75 4.29 4.26 1zagA1 GLU 130 HB2 -0.06 -0.03 -0.00 -0.04 2.09 1.96 1zagA1 GLU 130 HB3 -0.03 0.05 0.04 -0.04 1.99 2.02 1zagA1 GLU 130 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 1zagA1 GLU 130 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.33 1zagA1 ILE 131 H -0.20 0.14 -0.25 -0.55 8.25 7.39 1zagA1 ILE 131 HA -0.07 0.08 0.41 -0.75 4.18 3.85 1zagA1 ILE 131 HB -0.22 -0.06 -0.04 -0.04 1.89 1.53 1zagA1 ILE 131 HG12 -0.08 0.02 -0.06 -0.04 1.49 1.33 1zagA1 ILE 131 HG13 -0.14 -0.13 -0.01 -0.04 1.21 0.89 1zagA1 ILE 131 HG23 -0.06 0.06 -0.30 -0.04 0.93 0.59 1zagA1 ILE 131 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66 1zagA1 PRO 132 HA -0.29 0.08 0.33 -0.51 4.44 4.04 1zagA1 PRO 132 HB2 0.14 -0.04 -0.02 -0.04 2.28 2.32 1zagA1 PRO 132 HB3 0.01 0.21 -0.00 -0.04 2.02 2.20 1zagA1 PRO 132 HG2 0.08 -0.06 -0.03 -0.04 2.03 1.99 1zagA1 PRO 132 HG3 0.08 0.01 -0.05 -0.04 2.03 2.02 1zagA1 PRO 132 HD2 0.01 0.05 0.35 -0.04 3.68 4.05 1zagA1 PRO 132 HD3 0.01 0.14 0.07 -0.04 3.65 3.83 1zagA1 ALA 133 H -0.87 0.49 0.27 -0.55 8.40 7.75 1zagA1 ALA 133 HA 0.08 0.02 0.37 -0.75 4.34 4.06 1zagA1 ALA 133 HB3 -0.02 0.10 0.04 -0.04 1.41 1.48 1zagA1 TRP 134 H 0.37 0.20 0.15 -0.55 7.97 8.14 1zagA1 TRP 134 HA 0.07 0.13 0.90 -0.75 4.62 4.96 1zagA1 TRP 134 HB2 0.07 0.04 0.04 -0.04 3.23 3.34 1zagA1 TRP 134 HB3 0.06 -0.01 -0.08 -0.04 3.23 3.15 1zagA1 TRP 134 HD1 0.25 0.06 -0.07 -0.04 7.22 7.41 1zagA1 TRP 134 HE1 -0.17 0.05 -0.11 -0.04 10.20 9.92 1zagA1 TRP 134 HE3 0.23 -0.02 -0.43 -0.04 7.59 7.34 1zagA1 TRP 134 HZ2 -1.55 0.01 -0.08 -0.04 7.44 5.77 1zagA1 TRP 134 HZ3 0.25 0.02 -0.24 -0.04 7.13 7.12 1zagA1 TRP 134 HH2 -2.39 -0.01 -0.11 -0.04 7.19 4.64 1zagA1 VAL 135 H 0.15 0.90 0.46 -0.55 8.24 9.19 1zagA1 VAL 135 HA -0.13 0.23 0.95 -0.75 4.13 4.42 1zagA1 VAL 135 HB -0.25 -0.10 0.17 -0.04 2.12 1.91 1zagA1 VAL 135 HG13 -0.35 0.04 -0.04 -0.04 0.97 0.58 1zagA1 VAL 135 HG23 -0.09 0.01 -0.08 -0.04 0.95 0.75 1zagA1 PRO 136 HA -0.35 0.07 0.77 -0.51 4.44 4.42 1zagA1 PRO 136 HB2 -0.25 0.05 -0.15 -0.04 2.28 1.88 1zagA1 PRO 136 HB3 -0.26 0.05 -0.22 -0.04 2.02 1.55 1zagA1 PRO 136 HG2 -0.19 0.05 0.00 -0.04 2.03 1.85 1zagA1 PRO 136 HG3 -0.15 0.04 -0.00 -0.04 2.03 1.88 1zagA1 PRO 136 HD2 -0.18 0.11 0.25 -0.04 3.68 3.81 1zagA1 PRO 136 HD3 -0.12 0.22 0.07 -0.04 3.65 3.78 1zagA1 PHE 137 H -0.19 0.13 0.39 -0.55 8.34 8.12 1zagA1 PHE 137 HA -0.03 0.16 0.82 -0.75 4.62 4.82 1zagA1 PHE 137 HB2 -0.04 0.13 -0.21 -0.04 3.15 2.99 1zagA1 PHE 137 HB3 0.01 -0.03 -0.03 -0.04 3.06 2.97 1zagA1 PHE 137 HD2 0.02 -0.05 -0.35 -0.04 7.28 6.86 1zagA1 PHE 137 HE2 0.06 -0.04 -0.15 -0.04 7.38 7.21 1zagA1 PHE 137 HZ 0.06 -0.02 -0.09 -0.04 7.32 7.22 1zagA1 ASP 138 H -0.17 0.05 0.36 -0.55 8.40 8.09 1zagA1 ASP 138 HA 0.05 0.29 0.89 -0.75 4.63 5.11 1zagA1 ASP 138 HB2 0.12 0.24 0.16 -0.04 2.71 3.19 1zagA1 ASP 138 HB3 -0.34 -0.14 0.24 -0.04 2.70 2.42 1zagA1 PRO 139 HA -0.09 0.12 0.40 -0.51 4.44 4.36 1zagA1 PRO 139 HB2 0.05 0.05 0.03 -0.04 2.28 2.38 1zagA1 PRO 139 HB3 0.05 0.09 0.13 -0.04 2.02 2.25 1zagA1 PRO 139 HG2 0.32 -0.08 0.14 -0.04 2.03 2.36 1zagA1 PRO 139 HG3 0.22 0.12 0.11 -0.04 2.03 2.44 1zagA1 PRO 139 HD2 0.14 0.11 0.30 -0.04 3.68 4.19 1zagA1 PRO 139 HD3 0.08 0.23 0.21 -0.04 3.65 4.13 1zagA1 ALA 140 H -0.14 0.19 -0.12 -0.55 8.40 7.78 1zagA1 ALA 140 HA -0.99 0.09 0.40 -0.75 4.34 3.09 1zagA1 ALA 140 HB3 -0.43 0.03 0.06 -0.04 1.41 1.02 1zagA1 ALA 141 H -0.55 0.24 -0.41 -0.55 8.40 7.14 1zagA1 ALA 141 HA -0.83 -0.03 0.31 -0.75 4.34 3.04 1zagA1 ALA 141 HB3 -0.89 0.05 0.14 -0.04 1.41 0.67 1zagA1 GLN 142 H -0.33 0.60 -0.53 -0.55 8.47 7.66 1zagA1 GLN 142 HA -0.21 0.05 0.46 -0.75 4.36 3.91 1zagA1 GLN 142 HB2 -0.20 0.41 0.23 -0.04 2.15 2.55 1zagA1 GLN 142 HB3 -0.14 -0.04 -0.04 -0.04 2.02 1.76 1zagA1 GLN 142 HG2 -0.12 -0.01 0.02 -0.04 2.40 2.25 1zagA1 GLN 142 HG3 -0.16 -0.03 -0.02 -0.04 2.39 2.13 1zagA1 GLN 142 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.84 1zagA1 GLN 142 HE22 -0.09 0.01 -0.10 -0.04 7.69 7.48 1zagA1 ILE 143 H -0.32 0.35 -0.02 -0.55 8.25 7.71 1zagA1 ILE 143 HA -0.17 0.07 0.46 -0.75 4.18 3.79 1zagA1 ILE 143 HB -0.31 0.11 0.18 -0.04 1.89 1.83 1zagA1 ILE 143 HG12 -0.28 0.00 0.09 -0.04 1.49 1.27 1zagA1 ILE 143 HG13 -0.12 0.01 0.04 -0.04 1.21 1.10 1zagA1 ILE 143 HG23 -0.15 -0.01 -0.14 -0.04 0.93 0.60 1zagA1 ILE 143 HD13 -0.08 0.00 -0.01 -0.04 0.88 0.75 1zagA1 THR 144 H -0.37 0.43 -0.11 -0.55 8.28 7.68 1zagA1 THR 144 HA -0.58 0.02 0.38 -0.75 4.39 3.46 1zagA1 THR 144 HB -0.57 0.05 0.06 -0.04 4.32 3.81 1zagA1 THR 144 HG23 -1.77 -0.01 -0.13 -0.04 1.22 -0.73 1zagA1 LYS 145 H -0.41 0.71 -0.25 -0.55 8.42 7.92 1zagA1 LYS 145 HA -0.29 -0.08 0.27 -0.75 4.32 3.47 1zagA1 LYS 145 HB2 -0.15 -0.09 -0.01 -0.04 1.87 1.59 1zagA1 LYS 145 HB3 -0.21 0.11 0.22 -0.04 1.79 1.88 1zagA1 LYS 145 HG2 -0.07 0.00 -0.04 -0.04 1.46 1.31 1zagA1 LYS 145 HG3 -0.02 0.01 -0.44 -0.04 1.46 0.98 1zagA1 LYS 145 HD2 0.16 -0.18 -0.00 -0.04 1.69 1.63 1zagA1 LYS 145 HD3 0.02 0.04 -0.10 -0.04 1.68 1.60 1zagA1 LYS 145 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1zagA1 LYS 145 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 1zagA1 GLN 146 H -0.18 0.43 -0.40 -0.55 8.47 7.77 1zagA1 GLN 146 HA -0.03 0.01 0.27 -0.75 4.36 3.86 1zagA1 GLN 146 HB2 -0.11 0.13 0.24 -0.04 2.15 2.36 1zagA1 GLN 146 HB3 -0.10 0.02 0.20 -0.04 2.02 2.10 1zagA1 GLN 146 HG2 -0.05 -0.05 0.01 -0.04 2.40 2.27 1zagA1 GLN 146 HG3 -0.02 -0.02 -0.09 -0.04 2.39 2.21 1zagA1 GLN 146 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1zagA1 GLN 146 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1zagA1 LYS 147 H -0.14 0.51 -0.00 -0.55 8.42 8.23 1zagA1 LYS 147 HA 0.03 -0.00 0.38 -0.75 4.32 3.98 1zagA1 LYS 147 HB2 -0.14 0.04 0.14 -0.04 1.87 1.87 1zagA1 LYS 147 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 1zagA1 LYS 147 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.38 1zagA1 LYS 147 HG3 -0.14 0.25 0.08 -0.04 1.46 1.61 1zagA1 LYS 147 HD2 -0.17 -0.03 -0.03 -0.04 1.69 1.42 1zagA1 LYS 147 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.56 1zagA1 LYS 147 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 1zagA1 LYS 147 HE3 -0.12 0.01 -0.09 -0.04 2.99 2.74 1zagA1 TRP 148 H -0.04 0.61 -0.13 -0.55 7.97 7.86 1zagA1 TRP 148 HA -0.30 -0.04 0.34 -0.75 4.62 3.87 1zagA1 TRP 148 HB2 -0.50 0.16 0.03 -0.04 3.23 2.88 1zagA1 TRP 148 HB3 -0.56 -0.10 0.04 -0.04 3.23 2.56 1zagA1 TRP 148 HD1 -0.32 -0.06 -0.11 -0.04 7.22 6.69 1zagA1 TRP 148 HE1 -0.32 -0.02 -0.05 -0.04 10.20 9.77 1zagA1 TRP 148 HE3 -2.87 0.00 -0.13 -0.04 7.59 4.55 1zagA1 TRP 148 HZ2 -0.51 -0.01 -0.07 -0.04 7.44 6.81 1zagA1 TRP 148 HZ3 -1.87 -0.03 -0.16 -0.04 7.13 5.03 1zagA1 TRP 148 HH2 -1.50 -0.03 -0.11 -0.04 7.19 5.52 1zagA1 GLU 149 H 0.18 0.57 -0.62 -0.55 8.60 8.17 1zagA1 GLU 149 HA 0.35 0.03 0.87 -0.75 4.29 4.78 1zagA1 GLU 149 HB2 0.14 0.09 0.06 -0.04 2.09 2.34 1zagA1 GLU 149 HB3 0.18 -0.07 0.15 -0.04 1.99 2.21 1zagA1 GLU 149 HG2 0.46 -0.08 -0.20 -0.04 2.34 2.48 1zagA1 GLU 149 HG3 0.23 0.39 -0.10 -0.04 2.34 2.82 1zagA1 ALA 150 H 0.37 0.49 -0.01 -0.55 8.40 8.70 1zagA1 ALA 150 HA 0.09 0.06 0.41 -0.75 4.34 4.14 1zagA1 ALA 150 HB3 0.27 -0.03 0.16 -0.04 1.41 1.77 1zagA1 GLU 151 H -0.33 0.11 -0.19 -0.55 8.60 7.64 1zagA1 GLU 151 HA -0.19 0.26 0.87 -0.75 4.29 4.48 1zagA1 GLU 151 HB2 -1.47 -0.15 0.05 -0.04 2.09 0.48 1zagA1 GLU 151 HB3 -0.40 -0.02 0.07 -0.04 1.99 1.60 1zagA1 GLU 151 HG2 -0.22 -0.04 -0.24 -0.04 2.34 1.81 1zagA1 GLU 151 HG3 -0.29 -0.01 -0.03 -0.04 2.34 1.96 1zagA1 PRO 152 HA -0.02 0.14 0.37 -0.51 4.44 4.42 1zagA1 PRO 152 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.22 1zagA1 PRO 152 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1zagA1 PRO 152 HG2 -0.04 0.04 0.10 -0.04 2.03 2.09 1zagA1 PRO 152 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 1zagA1 PRO 152 HD2 -0.11 0.03 0.19 -0.04 3.68 3.75 1zagA1 PRO 152 HD3 -0.09 0.23 0.26 -0.04 3.65 4.00 1zagA1 VAL 153 H -0.18 0.08 -0.34 -0.55 8.24 7.26 1zagA1 VAL 153 HA -0.01 0.07 0.34 -0.75 4.13 3.77 1zagA1 VAL 153 HB -0.20 -0.03 0.00 -0.04 2.12 1.86 1zagA1 VAL 153 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 1zagA1 VAL 153 HG23 -0.10 0.01 0.02 -0.04 0.95 0.84 1zagA1 TYR 154 H -0.32 0.21 -0.13 -0.55 8.29 7.50 1zagA1 TYR 154 HA 0.00 -0.03 0.38 -0.75 4.56 4.16 1zagA1 TYR 154 HB2 0.08 0.08 0.19 -0.04 3.06 3.37 1zagA1 TYR 154 HB3 0.03 0.09 0.09 -0.04 2.98 3.15 1zagA1 TYR 154 HD2 0.02 -0.02 -0.12 -0.04 7.15 6.99 1zagA1 TYR 154 HE2 0.00 0.04 0.02 -0.04 6.85 6.87 1zagA1 VAL 155 H 0.22 0.31 -0.09 -0.55 8.24 8.13 1zagA1 VAL 155 HA 0.25 -0.03 0.35 -0.75 4.13 3.95 1zagA1 VAL 155 HB 0.24 -0.01 -0.11 -0.04 2.12 2.19 1zagA1 VAL 155 HG13 0.30 0.01 0.06 -0.04 0.97 1.29 1zagA1 VAL 155 HG23 0.11 0.08 0.03 -0.04 0.95 1.13 1zagA1 GLN 156 H 0.11 0.33 -0.28 -0.55 8.47 8.08 1zagA1 GLN 156 HA 0.10 0.04 0.41 -0.75 4.36 4.15 1zagA1 GLN 156 HB2 0.06 0.24 0.23 -0.04 2.15 2.64 1zagA1 GLN 156 HB3 0.05 -0.07 0.01 -0.04 2.02 1.97 1zagA1 GLN 156 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 1zagA1 GLN 156 HG3 0.06 0.07 0.06 -0.04 2.39 2.54 1zagA1 GLN 156 HE21 -0.00 -0.10 -0.19 -0.04 6.97 6.64 1zagA1 GLN 156 HE22 0.02 0.18 -0.14 -0.04 7.69 7.71 1zagA1 ARG 157 H 0.09 0.56 -0.03 -0.55 8.46 8.54 1zagA1 ARG 157 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 1zagA1 ARG 157 HB2 0.08 0.20 0.18 -0.04 1.90 2.32 1zagA1 ARG 157 HB3 0.06 -0.07 -0.02 -0.04 1.80 1.73 1zagA1 ARG 157 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.65 1zagA1 ARG 157 HG3 0.09 0.10 -0.07 -0.04 1.67 1.75 1zagA1 ARG 157 HD2 0.17 -0.01 -0.07 -0.04 3.22 3.27 1zagA1 ARG 157 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 1zagA1 ALA 158 H 0.02 0.63 -0.07 -0.55 8.40 8.43 1zagA1 ALA 158 HA 0.17 -0.04 0.36 -0.75 4.34 4.07 1zagA1 ALA 158 HB3 -0.77 0.04 0.04 -0.04 1.41 0.68 1zagA1 LYS 159 H 0.12 0.63 -0.15 -0.55 8.42 8.47 1zagA1 LYS 159 HA 0.31 -0.07 0.40 -0.75 4.32 4.20 1zagA1 LYS 159 HB2 0.25 0.04 0.15 -0.04 1.87 2.27 1zagA1 LYS 159 HB3 0.13 0.15 0.17 -0.04 1.79 2.20 1zagA1 LYS 159 HG2 0.09 -0.06 -0.15 -0.04 1.46 1.29 1zagA1 LYS 159 HG3 0.13 -0.04 0.09 -0.04 1.46 1.59 1zagA1 LYS 159 HD2 0.07 0.07 0.02 -0.04 1.69 1.81 1zagA1 LYS 159 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.67 1zagA1 LYS 159 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1zagA1 LYS 159 HE3 0.04 -0.07 -0.03 -0.04 2.99 2.88 1zagA1 ALA 160 H 0.10 0.56 -0.22 -0.55 8.40 8.30 1zagA1 ALA 160 HA 0.05 0.00 0.39 -0.75 4.34 4.02 1zagA1 ALA 160 HB3 0.06 0.05 0.14 -0.04 1.41 1.62 1zagA1 TYR 161 H 0.19 0.69 -0.00 -0.55 8.29 8.61 1zagA1 TYR 161 HA -0.03 -0.11 0.45 -0.75 4.56 4.12 1zagA1 TYR 161 HB2 -0.02 -0.00 0.11 -0.04 3.06 3.10 1zagA1 TYR 161 HB3 0.04 0.21 0.20 -0.04 2.98 3.40 1zagA1 TYR 161 HD2 -0.26 0.02 -0.02 -0.04 7.15 6.84 1zagA1 TYR 161 HE2 -0.30 0.01 -0.08 -0.04 6.85 6.43 1zagA1 LEU 162 H 0.13 0.48 -0.11 -0.55 8.37 8.32 1zagA1 LEU 162 HA -0.34 -0.04 0.40 -0.75 4.35 3.62 1zagA1 LEU 162 HB2 0.14 0.11 0.12 -0.04 1.64 1.97 1zagA1 LEU 162 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 1zagA1 LEU 162 HG 0.39 0.09 0.05 -0.04 1.64 2.12 1zagA1 LEU 162 HD13 0.44 -0.02 -0.11 -0.04 0.93 1.20 1zagA1 LEU 162 HD23 0.06 -0.02 0.04 -0.04 0.89 0.93 1zagA1 GLU 163 H 0.02 0.66 -0.00 -0.55 8.60 8.73 1zagA1 GLU 163 HA -0.01 0.09 0.62 -0.75 4.29 4.23 1zagA1 GLU 163 HB2 0.02 0.01 0.02 -0.04 2.09 2.11 1zagA1 GLU 163 HB3 0.02 -0.04 0.09 -0.04 1.99 2.01 1zagA1 GLU 163 HG2 0.05 -0.09 -0.05 -0.04 2.34 2.21 1zagA1 GLU 163 HG3 0.08 0.30 0.13 -0.04 2.34 2.81 1zagA1 GLU 164 H -0.06 0.66 -0.09 -0.55 8.60 8.56 1zagA1 GLU 164 HA -0.04 0.21 1.09 -0.75 4.29 4.79 1zagA1 GLU 164 HB2 -0.01 0.11 0.19 -0.04 2.09 2.34 1zagA1 GLU 164 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.85 1zagA1 GLU 164 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1zagA1 GLU 164 HG3 0.00 -0.03 -0.26 -0.04 2.34 2.02 1zagA1 GLU 165 H -0.08 0.27 0.17 -0.55 8.60 8.41 1zagA1 GLU 165 HA -0.07 0.02 0.41 -0.75 4.29 3.89 1zagA1 GLU 165 HB2 -0.10 0.01 0.25 -0.04 2.09 2.21 1zagA1 GLU 165 HB3 0.02 -0.03 0.01 -0.04 1.99 1.94 1zagA1 GLU 165 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 1zagA1 GLU 165 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 1zagA1 CYS 166 H -0.60 0.81 0.13 -0.55 8.50 8.30 1zagA1 CYS 166 HA -0.22 -0.06 0.34 -0.75 4.58 3.88 1zagA1 CYS 166 HB2 -1.03 -0.05 0.02 -0.04 2.97 1.87 1zagA1 CYS 166 HB3 -0.36 0.28 0.16 -0.04 2.97 3.01 1zagA1 PRO 167 HA -0.06 -0.06 0.31 -0.51 4.44 4.12 1zagA1 PRO 167 HB2 -0.04 0.02 -0.04 -0.04 2.28 2.18 1zagA1 PRO 167 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.98 1zagA1 PRO 167 HG2 -0.07 0.32 -0.13 -0.04 2.03 2.11 1zagA1 PRO 167 HG3 -0.06 0.25 -0.24 -0.04 2.03 1.94 1zagA1 PRO 167 HD2 -0.20 -0.04 -0.62 -0.04 3.68 2.78 1zagA1 PRO 167 HD3 -0.14 0.37 0.04 -0.04 3.65 3.88 1zagA1 ALA 168 H -0.10 0.52 -0.33 -0.55 8.40 7.95 1zagA1 ALA 168 HA -0.07 -0.01 0.42 -0.75 4.34 3.93 1zagA1 ALA 168 HB3 -0.07 0.04 0.13 -0.04 1.41 1.47 1zagA1 THR 169 H -0.15 0.69 0.02 -0.55 8.28 8.29 1zagA1 THR 169 HA -0.33 -0.02 0.41 -0.75 4.39 3.70 1zagA1 THR 169 HB -0.19 0.14 0.12 -0.04 4.32 4.35 1zagA1 THR 169 HG23 -0.66 -0.03 -0.08 -0.04 1.22 0.40 1zagA1 LEU 170 H -0.16 0.58 -0.20 -0.55 8.37 8.05 1zagA1 LEU 170 HA -0.14 -0.04 0.35 -0.75 4.35 3.78 1zagA1 LEU 170 HB2 -0.04 -0.05 -0.03 -0.04 1.64 1.48 1zagA1 LEU 170 HB3 -0.05 0.21 0.11 -0.04 1.64 1.87 1zagA1 LEU 170 HG 0.01 0.02 -0.29 -0.04 1.64 1.33 1zagA1 LEU 170 HD13 0.06 -0.04 -0.21 -0.04 0.93 0.70 1zagA1 LEU 170 HD23 0.06 0.01 -0.19 -0.04 0.89 0.72 1zagA1 ARG 171 H -0.09 0.71 -0.11 -0.55 8.46 8.41 1zagA1 ARG 171 HA -0.04 -0.04 0.33 -0.75 4.34 3.83 1zagA1 ARG 171 HB2 -0.06 0.18 0.20 -0.04 1.90 2.18 1zagA1 ARG 171 HB3 -0.03 -0.07 0.04 -0.04 1.80 1.69 1zagA1 ARG 171 HG2 -0.05 0.44 0.15 -0.04 1.67 2.17 1zagA1 ARG 171 HG3 -0.04 -0.07 0.04 -0.04 1.67 1.55 1zagA1 ARG 171 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1zagA1 ARG 171 HD3 -0.02 -0.08 -0.01 -0.04 3.22 3.07 1zagA1 LYS 172 H -0.13 0.48 -0.12 -0.55 8.42 8.10 1zagA1 LYS 172 HA 0.05 0.02 0.46 -0.75 4.32 4.10 1zagA1 LYS 172 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 1zagA1 LYS 172 HB3 -0.05 -0.01 0.11 -0.04 1.79 1.81 1zagA1 LYS 172 HG2 -0.32 0.07 0.26 -0.04 1.46 1.42 1zagA1 LYS 172 HG3 -0.34 0.01 0.05 -0.04 1.46 1.14 1zagA1 LYS 172 HD2 -0.12 -0.04 0.01 -0.04 1.69 1.50 1zagA1 LYS 172 HD3 -0.26 -0.08 0.04 -0.04 1.68 1.34 1zagA1 LYS 172 HE2 -0.04 0.17 0.05 -0.04 2.99 3.12 1zagA1 LYS 172 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.90 1zagA1 TYR 173 H -0.17 0.62 -0.06 -0.55 8.29 8.13 1zagA1 TYR 173 HA -0.03 0.02 0.41 -0.75 4.56 4.20 1zagA1 TYR 173 HB2 -0.14 0.12 0.10 -0.04 3.06 3.11 1zagA1 TYR 173 HB3 -0.17 -0.09 -0.02 -0.04 2.98 2.66 1zagA1 TYR 173 HD2 -0.33 -0.02 -0.10 -0.04 7.15 6.66 1zagA1 TYR 173 HE2 -0.19 0.02 -0.10 -0.04 6.85 6.53 1zagA1 LEU 174 H 0.05 0.62 -0.32 -0.55 8.37 8.17 1zagA1 LEU 174 HA 0.01 -0.09 0.40 -0.75 4.35 3.91 1zagA1 LEU 174 HB2 -0.06 0.32 0.17 -0.04 1.64 2.04 1zagA1 LEU 174 HB3 -0.15 -0.07 -0.01 -0.04 1.64 1.37 1zagA1 LEU 174 HG -0.08 0.17 -0.03 -0.04 1.64 1.65 1zagA1 LEU 174 HD13 -0.22 -0.02 -0.10 -0.04 0.93 0.54 1zagA1 LEU 174 HD23 -0.44 -0.04 -0.05 -0.04 0.89 0.32 1zagA1 LYS 175 H 0.10 0.44 -0.20 -0.55 8.42 8.20 1zagA1 LYS 175 HA -0.03 -0.01 0.39 -0.75 4.32 3.92 1zagA1 LYS 175 HB2 0.16 0.23 0.18 -0.04 1.87 2.39 1zagA1 LYS 175 HB3 -0.12 -0.06 0.07 -0.04 1.79 1.63 1zagA1 LYS 175 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 1zagA1 LYS 175 HG3 0.02 0.19 0.13 -0.04 1.46 1.76 1zagA1 LYS 175 HD2 0.08 0.01 0.07 -0.04 1.69 1.81 1zagA1 LYS 175 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1zagA1 LYS 175 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1zagA1 LYS 175 HE3 0.00 0.03 -0.09 -0.04 2.99 2.89 1zagA1 TYR 176 H 0.39 0.31 -0.40 -0.55 8.29 8.05 1zagA1 TYR 176 HA 0.02 0.15 0.80 -0.75 4.56 4.77 1zagA1 TYR 176 HB2 0.11 0.06 0.09 -0.04 3.06 3.28 1zagA1 TYR 176 HB3 0.08 -0.08 0.08 -0.04 2.98 3.02 1zagA1 TYR 176 HD2 0.04 0.14 0.01 -0.04 7.15 7.31 1zagA1 TYR 176 HE2 0.00 0.02 -0.04 -0.04 6.85 6.80 1zagA1 SER 177 H 0.17 0.31 -0.01 -0.55 8.46 8.39 1zagA1 SER 177 HA 0.04 0.18 1.11 -0.75 4.49 5.07 1zagA1 SER 177 HB2 0.26 0.00 -0.10 -0.04 3.95 4.07 1zagA1 SER 177 HB3 0.50 -0.11 0.02 -0.04 3.93 4.30 1zagA1 LYS 178 H 0.01 0.73 0.17 -0.55 8.42 8.78 1zagA1 LYS 178 HA -0.02 -0.01 0.36 -0.75 4.32 3.90 1zagA1 LYS 178 HB2 -0.03 0.14 0.13 -0.04 1.87 2.08 1zagA1 LYS 178 HB3 0.00 0.01 -0.08 -0.04 1.79 1.68 1zagA1 LYS 178 HG2 -0.23 -0.06 0.05 -0.04 1.46 1.19 1zagA1 LYS 178 HG3 -0.07 0.03 -0.02 -0.04 1.46 1.36 1zagA1 LYS 178 HD2 0.04 0.02 -0.05 -0.04 1.69 1.65 1zagA1 LYS 178 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.67 1zagA1 LYS 178 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 1zagA1 LYS 178 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1zagA1 ASN 179 H -0.01 0.15 -0.31 -0.55 8.53 7.81 1zagA1 ASN 179 HA 0.01 0.06 0.32 -0.75 4.76 4.39 1zagA1 ASN 179 HB2 -0.06 -0.00 0.05 -0.04 2.88 2.83 1zagA1 ASN 179 HB3 -0.05 0.03 -0.04 -0.04 2.79 2.69 1zagA1 ASN 179 HD21 -0.03 0.01 0.00 -0.04 7.03 6.96 1zagA1 ASN 179 HD22 -0.04 0.04 0.00 -0.04 7.74 7.70 1zagA1 ILE 180 H -0.12 0.13 -0.09 -0.55 8.25 7.62 1zagA1 ILE 180 HA -0.20 0.02 0.37 -0.75 4.18 3.62 1zagA1 ILE 180 HB -0.27 0.08 0.16 -0.04 1.89 1.81 1zagA1 ILE 180 HG12 -0.42 0.00 0.08 -0.04 1.49 1.11 1zagA1 ILE 180 HG13 -0.33 -0.00 0.13 -0.04 1.21 0.97 1zagA1 ILE 180 HG23 -0.57 -0.02 -0.10 -0.04 0.93 0.20 1zagA1 ILE 180 HD13 -1.33 -0.01 -0.04 -0.04 0.88 -0.54 1zagA1 LEU 181 H 0.08 0.48 -0.15 -0.55 8.37 8.24 1zagA1 LEU 181 HA 0.27 -0.01 0.47 -0.75 4.35 4.33 1zagA1 LEU 181 HB2 0.31 0.08 0.02 -0.04 1.64 2.01 1zagA1 LEU 181 HB3 0.42 -0.07 0.06 -0.04 1.64 2.02 1zagA1 LEU 181 HG 0.31 0.09 -0.05 -0.04 1.64 1.94 1zagA1 LEU 181 HD13 0.33 -0.04 -0.10 -0.04 0.93 1.08 1zagA1 LEU 181 HD23 0.44 -0.02 -0.06 -0.04 0.89 1.21 1zagA1 ASP 182 H 0.12 0.53 -0.20 -0.55 8.40 8.30 1zagA1 ASP 182 HA 0.20 0.12 0.87 -0.75 4.63 5.07 1zagA1 ASP 182 HB2 0.10 0.02 0.04 -0.04 2.71 2.82 1zagA1 ASP 182 HB3 0.11 -0.08 0.08 -0.04 2.70 2.77 1zagA1 ARG 183 H 0.10 0.33 -0.13 -0.55 8.46 8.21 1zagA1 ARG 183 HA 0.09 -0.08 0.32 -0.75 4.34 3.91 1zagA1 ARG 183 HB2 0.06 0.05 0.04 -0.04 1.90 2.02 1zagA1 ARG 183 HB3 0.10 -0.09 0.02 -0.04 1.80 1.78 1zagA1 ARG 183 HG2 -0.03 -0.09 0.04 -0.04 1.67 1.54 1zagA1 ARG 183 HG3 -0.02 0.17 0.10 -0.04 1.67 1.88 1zagA1 ARG 183 HD2 -0.17 -0.15 0.07 -0.04 3.22 2.93 1zagA1 ARG 183 HD3 -0.26 0.58 0.32 -0.04 3.22 3.81 1zagA1 GLN 184 H 0.11 0.08 0.03 -0.55 8.47 8.14 1zagA1 GLN 184 HA 0.20 0.30 0.85 -0.75 4.36 4.95 1zagA1 GLN 184 HB2 0.08 -0.07 0.18 -0.04 2.15 2.29 1zagA1 GLN 184 HB3 0.09 -0.05 0.21 -0.04 2.02 2.23 1zagA1 GLN 184 HG2 0.09 0.29 -0.21 -0.04 2.40 2.52 1zagA1 GLN 184 HG3 0.04 -0.07 -0.01 -0.04 2.39 2.31 1zagA1 GLN 184 HE21 -0.07 -0.16 0.02 -0.04 6.97 6.73 1zagA1 GLN 184 HE22 0.02 0.07 0.03 -0.04 7.69 7.77 1zagA1 ASP 185 H 0.25 0.32 0.00 -0.55 8.40 8.43 1zagA1 ASP 185 HA 0.09 0.12 0.74 -0.75 4.63 4.83 1zagA1 ASP 185 HB2 0.18 -0.07 0.16 -0.04 2.71 2.94 1zagA1 ASP 185 HB3 0.09 0.12 0.11 -0.04 2.70 2.98 1zagA1 PRO 186 HA -0.03 -0.02 0.37 -0.51 4.44 4.26 1zagA1 PRO 186 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.27 1zagA1 PRO 186 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 1zagA1 PRO 186 HG2 0.00 -0.00 0.05 -0.04 2.03 2.04 1zagA1 PRO 186 HG3 0.02 0.01 0.10 -0.04 2.03 2.11 1zagA1 PRO 186 HD2 0.05 0.01 0.33 -0.04 3.68 4.02 1zagA1 PRO 186 HD3 0.06 0.36 0.37 -0.04 3.65 4.40 1zagA1 PRO 187 HA 0.00 0.40 0.55 -0.51 4.44 4.88 1zagA1 PRO 187 HB2 -0.19 -0.03 -0.07 -0.04 2.28 1.95 1zagA1 PRO 187 HB3 -0.48 -0.01 -0.04 -0.04 2.02 1.45 1zagA1 PRO 187 HG2 -0.20 0.01 -0.03 -0.04 2.03 1.78 1zagA1 PRO 187 HG3 -0.43 -0.01 -0.09 -0.04 2.03 1.47 1zagA1 PRO 187 HD2 -0.13 0.07 0.13 -0.04 3.68 3.71 1zagA1 PRO 187 HD3 -0.53 0.11 0.09 -0.04 3.65 3.28 1zagA1 SER 188 H -0.44 0.45 0.35 -0.55 8.46 8.28 1zagA1 SER 188 HA -0.19 0.12 0.72 -0.75 4.49 4.38 1zagA1 SER 188 HB2 -1.70 -0.07 0.07 -0.04 3.95 2.21 1zagA1 SER 188 HB3 -0.29 -0.00 0.03 -0.04 3.93 3.64 1zagA1 VAL 189 H -0.06 0.19 0.15 -0.55 8.24 7.97 1zagA1 VAL 189 HA 0.09 0.51 1.26 -0.75 4.13 5.24 1zagA1 VAL 189 HB -0.02 -0.03 -0.10 -0.04 2.12 1.92 1zagA1 VAL 189 HG13 -0.08 0.00 -0.27 -0.04 0.97 0.58 1zagA1 VAL 189 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 1zagA1 VAL 190 H 0.19 0.55 0.33 -0.55 8.24 8.76 1zagA1 VAL 190 HA 0.13 0.17 1.00 -0.75 4.13 4.67 1zagA1 VAL 190 HB 0.17 -0.04 0.04 -0.04 2.12 2.25 1zagA1 VAL 190 HG13 0.10 0.00 -0.16 -0.04 0.97 0.88 1zagA1 VAL 190 HG23 0.29 -0.00 -0.26 -0.04 0.95 0.94 1zagA1 VAL 191 H 0.15 0.19 0.18 -0.55 8.24 8.22 1zagA1 VAL 191 HA 0.25 0.30 1.08 -0.75 4.13 5.01 1zagA1 VAL 191 HB 0.29 0.00 0.10 -0.04 2.12 2.47 1zagA1 VAL 191 HG13 0.61 -0.01 -0.15 -0.04 0.97 1.38 1zagA1 VAL 191 HG23 0.14 -0.00 -0.15 -0.04 0.95 0.89 1zagA1 THR 192 H 0.23 0.71 0.44 -0.55 8.28 9.11 1zagA1 THR 192 HA 0.15 0.15 0.83 -0.75 4.39 4.77 1zagA1 THR 192 HB 0.10 0.02 -0.06 -0.04 4.32 4.34 1zagA1 THR 192 HG23 0.04 -0.04 -0.17 -0.04 1.22 1.01 1zagA1 SER 193 H 0.07 0.23 0.22 -0.55 8.46 8.43 1zagA1 SER 193 HA -0.10 0.31 1.03 -0.75 4.49 4.97 1zagA1 SER 193 HB2 -0.09 0.03 0.02 -0.04 3.95 3.86 1zagA1 SER 193 HB3 -0.18 0.01 -0.12 -0.04 3.93 3.60 1zagA1 HIS 194 H -0.04 0.66 0.39 -0.55 8.41 8.88 1zagA1 HIS 194 HA -0.04 0.11 0.79 -0.75 4.63 4.75 1zagA1 HIS 194 HB2 -0.06 0.02 -0.15 -0.04 3.26 3.03 1zagA1 HIS 194 HB3 -0.08 0.00 0.08 -0.04 3.20 3.15 1zagA1 HIS 194 HD2 -0.04 0.01 -0.04 -0.04 6.97 6.86 1zagA1 HIS 194 HE1 -0.03 -0.01 -0.12 -0.04 7.75 7.55 1zagA1 GLN 195 H -0.38 0.21 0.04 -0.55 8.47 7.79 1zagA1 GLN 195 HA 0.04 0.13 0.71 -0.75 4.36 4.49 1zagA1 GLN 195 HB2 -0.03 0.05 -0.15 -0.04 2.15 1.97 1zagA1 GLN 195 HB3 -0.05 -0.03 -0.01 -0.04 2.02 1.89 1zagA1 GLN 195 HG2 -0.01 -0.04 -0.08 -0.04 2.40 2.24 1zagA1 GLN 195 HG3 -0.02 0.02 -0.40 -0.04 2.39 1.96 1zagA1 GLN 195 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 1zagA1 GLN 195 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1zagA1 ALA 196 H 0.08 0.20 0.02 -0.55 8.40 8.16 1zagA1 ALA 196 HA -0.00 0.18 0.82 -0.75 4.34 4.58 1zagA1 ALA 196 HB3 0.09 0.01 -0.00 -0.04 1.41 1.46 1zagA1 PRO 197 HA -0.00 0.03 0.52 -0.51 4.44 4.48 1zagA1 PRO 197 HB2 -0.00 0.03 0.03 -0.04 2.28 2.29 1zagA1 PRO 197 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1zagA1 PRO 197 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1zagA1 PRO 197 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1zagA1 PRO 197 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 1zagA1 PRO 197 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 1zagA1 GLY 198 H -0.00 0.12 0.20 -0.55 8.43 8.21 1zagA1 GLY 198 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 1zagA1 GLY 198 HA3 -0.00 0.08 0.46 -0.51 4.01 4.04 1zagA1 GLU 199 H -0.00 0.38 -0.06 -0.55 8.60 8.37 1zagA1 GLU 199 HA -0.01 0.11 0.80 -0.75 4.29 4.43 1zagA1 GLU 199 HB2 0.01 0.02 -0.12 -0.04 2.09 1.96 1zagA1 GLU 199 HB3 -0.01 0.08 -0.02 -0.04 1.99 1.99 1zagA1 GLU 199 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1zagA1 GLU 199 HG3 -0.00 0.08 -0.41 -0.04 2.34 1.97 1zagA1 LYS 200 H -0.03 0.08 0.10 -0.55 8.42 8.01 1zagA1 LYS 200 HA -0.05 0.05 0.47 -0.75 4.32 4.04 1zagA1 LYS 200 HB2 -0.07 -0.05 0.00 -0.04 1.87 1.71 1zagA1 LYS 200 HB3 -0.09 0.17 -0.19 -0.04 1.79 1.64 1zagA1 LYS 200 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 1zagA1 LYS 200 HG3 -0.03 -0.06 0.00 -0.04 1.46 1.34 1zagA1 LYS 200 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.60 1zagA1 LYS 200 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.52 1zagA1 LYS 200 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1zagA1 LYS 200 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1zagA1 LYS 201 H -0.10 0.28 0.23 -0.55 8.42 8.29 1zagA1 LYS 201 HA -0.08 0.09 0.60 -0.75 4.32 4.18 1zagA1 LYS 201 HB2 -0.09 0.02 0.15 -0.04 1.87 1.90 1zagA1 LYS 201 HB3 -0.25 -0.02 0.11 -0.04 1.79 1.59 1zagA1 LYS 201 HG2 -0.34 -0.00 -0.12 -0.04 1.46 0.95 1zagA1 LYS 201 HG3 -0.11 0.02 0.03 -0.04 1.46 1.36 1zagA1 LYS 201 HD2 -0.42 -0.00 -0.07 -0.04 1.69 1.16 1zagA1 LYS 201 HD3 -0.19 -0.04 -0.09 -0.04 1.68 1.32 1zagA1 LYS 201 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.96 1zagA1 LYS 201 HE3 0.04 0.05 0.00 -0.04 2.99 3.04 1zagA1 LYS 202 H -0.12 0.68 0.41 -0.55 8.42 8.83 1zagA1 LYS 202 HA -0.29 0.34 1.19 -0.75 4.32 4.81 1zagA1 LYS 202 HB2 -0.09 -0.08 0.12 -0.04 1.87 1.79 1zagA1 LYS 202 HB3 -0.14 -0.01 -0.05 -0.04 1.79 1.56 1zagA1 LYS 202 HG2 -0.13 -0.02 -0.18 -0.04 1.46 1.10 1zagA1 LYS 202 HG3 -0.10 0.22 -0.35 -0.04 1.46 1.19 1zagA1 LYS 202 HD2 -0.16 -0.05 -0.09 -0.04 1.69 1.35 1zagA1 LYS 202 HD3 -0.12 -0.02 -0.12 -0.04 1.68 1.38 1zagA1 LYS 202 HE2 -0.07 -0.02 -0.09 -0.04 2.99 2.76 1zagA1 LYS 202 HE3 -0.07 0.06 -0.07 -0.04 2.99 2.87 1zagA1 LEU 203 H -0.55 0.61 0.34 -0.55 8.37 8.22 1zagA1 LEU 203 HA -0.45 0.24 1.05 -0.75 4.35 4.43 1zagA1 LEU 203 HB2 -1.47 -0.09 0.11 -0.04 1.64 0.15 1zagA1 LEU 203 HB3 -1.23 0.03 0.01 -0.04 1.64 0.41 1zagA1 LEU 203 HG -1.10 -0.02 -0.15 -0.04 1.64 0.34 1zagA1 LEU 203 HD13 -1.38 -0.00 -0.08 -0.04 0.93 -0.57 1zagA1 LEU 203 HD23 -1.78 0.02 -0.11 -0.04 0.89 -1.02 1zagA1 LYS 204 H 0.04 0.77 0.37 -0.55 8.42 9.05 1zagA1 LYS 204 HA 0.35 0.37 1.15 -0.75 4.32 5.44 1zagA1 LYS 204 HB2 0.07 -0.01 -0.21 -0.04 1.87 1.67 1zagA1 LYS 204 HB3 0.09 -0.05 -0.03 -0.04 1.79 1.76 1zagA1 LYS 204 HG2 0.19 0.00 -0.45 -0.04 1.46 1.17 1zagA1 LYS 204 HG3 0.23 0.01 -0.18 -0.04 1.46 1.48 1zagA1 LYS 204 HD2 -0.06 -0.01 -0.18 -0.04 1.69 1.40 1zagA1 LYS 204 HD3 -0.02 -0.03 -0.18 -0.04 1.68 1.41 1zagA1 LYS 204 HE2 -0.10 0.00 -0.21 -0.04 2.99 2.65 1zagA1 LYS 204 HE3 -0.42 0.00 -0.20 -0.04 2.99 2.33 1zagA1 CYS 205 H 0.51 0.62 0.39 -0.55 8.50 9.48 1zagA1 CYS 205 HA 0.18 0.27 1.10 -0.75 4.58 5.38 1zagA1 CYS 205 HB2 -0.70 -0.02 -0.07 -0.04 2.97 2.14 1zagA1 CYS 205 HB3 -0.18 -0.05 0.09 -0.04 2.97 2.79 1zagA1 LEU 206 H 0.16 0.62 0.32 -0.55 8.37 8.92 1zagA1 LEU 206 HA 0.31 0.29 1.25 -0.75 4.35 5.45 1zagA1 LEU 206 HB2 0.21 -0.04 -0.14 -0.04 1.64 1.63 1zagA1 LEU 206 HB3 0.19 0.01 0.11 -0.04 1.64 1.90 1zagA1 LEU 206 HG 0.43 0.02 -0.56 -0.04 1.64 1.49 1zagA1 LEU 206 HD13 0.39 0.02 -0.15 -0.04 0.93 1.15 1zagA1 LEU 206 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.62 1zagA1 ALA 207 H 0.29 0.82 0.43 -0.55 8.40 9.39 1zagA1 ALA 207 HA 0.12 0.29 0.90 -0.75 4.34 4.89 1zagA1 ALA 207 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 1zagA1 TYR 208 H -0.04 0.48 0.38 -0.55 8.29 8.56 1zagA1 TYR 208 HA 0.27 0.22 0.82 -0.75 4.56 5.11 1zagA1 TYR 208 HB2 0.12 -0.09 0.16 -0.04 3.06 3.21 1zagA1 TYR 208 HB3 0.18 0.04 -0.16 -0.04 2.98 3.00 1zagA1 TYR 208 HD2 0.10 -0.00 -0.29 -0.04 7.15 6.92 1zagA1 TYR 208 HE2 0.05 -0.01 -0.21 -0.04 6.85 6.64 1zagA1 ASP 209 H 0.23 0.21 0.23 -0.55 8.40 8.52 1zagA1 ASP 209 HA 0.11 -0.05 0.34 -0.75 4.63 4.27 1zagA1 ASP 209 HB2 -0.02 0.11 -0.11 -0.04 2.71 2.64 1zagA1 ASP 209 HB3 0.06 0.06 0.25 -0.04 2.70 3.03 1zagA1 PHE 210 H -0.12 0.10 -0.28 -0.55 8.34 7.49 1zagA1 PHE 210 HA 0.00 0.50 0.84 -0.75 4.62 5.20 1zagA1 PHE 210 HB2 -0.49 0.07 -0.01 -0.04 3.15 2.68 1zagA1 PHE 210 HB3 -0.21 -0.07 -0.30 -0.04 3.06 2.44 1zagA1 PHE 210 HD2 -0.08 0.12 -0.34 -0.04 7.28 6.94 1zagA1 PHE 210 HE2 -0.02 0.11 -0.23 -0.04 7.38 7.20 1zagA1 PHE 210 HZ 0.02 -0.03 -0.20 -0.04 7.32 7.07 1zagA1 TYR 211 H 0.32 0.59 0.19 -0.55 8.29 8.85 1zagA1 TYR 211 HA 0.28 -0.07 0.35 -0.75 4.56 4.37 1zagA1 TYR 211 HB2 0.15 0.16 -0.14 -0.04 3.06 3.18 1zagA1 TYR 211 HB3 0.14 -0.12 -0.05 -0.04 2.98 2.91 1zagA1 TYR 211 HD2 0.22 0.08 -0.16 -0.04 7.15 7.25 1zagA1 TYR 211 HE2 0.21 0.06 -0.03 -0.04 6.85 7.05 1zagA1 PRO 212 HA -1.31 0.08 0.33 -0.51 4.44 3.03 1zagA1 PRO 212 HB2 -0.21 -0.04 0.03 -0.04 2.28 2.02 1zagA1 PRO 212 HB3 -0.37 -0.05 0.17 -0.04 2.02 1.72 1zagA1 PRO 212 HG2 -0.11 0.01 0.13 -0.04 2.03 2.01 1zagA1 PRO 212 HG3 -0.20 0.18 0.09 -0.04 2.03 2.06 1zagA1 PRO 212 HD2 -0.07 -0.06 0.25 -0.04 3.68 3.76 1zagA1 PRO 212 HD3 0.11 0.43 0.54 -0.04 3.65 4.69 1zagA1 GLY 213 H -0.58 0.10 0.10 -0.55 8.43 7.51 1zagA1 GLY 213 HA2 -0.99 0.11 0.30 -0.51 4.01 2.92 1zagA1 GLY 213 HA3 -1.23 -0.01 0.25 -0.51 4.01 2.51 1zagA1 LYS 214 H -0.20 -0.01 -0.12 -0.55 8.42 7.54 1zagA1 LYS 214 HA -0.08 0.01 0.37 -0.75 4.32 3.86 1zagA1 LYS 214 HB2 -0.11 -0.03 0.09 -0.04 1.87 1.77 1zagA1 LYS 214 HB3 -0.14 -0.01 0.08 -0.04 1.79 1.68 1zagA1 LYS 214 HG2 -0.10 -0.00 -0.05 -0.04 1.46 1.27 1zagA1 LYS 214 HG3 -0.09 0.03 -0.26 -0.04 1.46 1.10 1zagA1 LYS 214 HD2 -0.07 0.02 0.01 -0.04 1.69 1.62 1zagA1 LYS 214 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 1zagA1 LYS 214 HE2 -0.06 0.02 -0.10 -0.04 2.99 2.81 1zagA1 LYS 214 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.85 1zagA1 ILE 215 H -0.04 0.21 0.28 -0.55 8.25 8.15 1zagA1 ILE 215 HA -0.04 0.16 0.72 -0.75 4.18 4.27 1zagA1 ILE 215 HB -0.15 0.14 -0.36 -0.04 1.89 1.47 1zagA1 ILE 215 HG12 -0.20 -0.06 -0.08 -0.04 1.49 1.11 1zagA1 ILE 215 HG13 -0.20 0.09 0.07 -0.04 1.21 1.13 1zagA1 ILE 215 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.64 1zagA1 ILE 215 HD13 -1.12 -0.02 -0.14 -0.04 0.88 -0.45 1zagA1 ASP 216 H -0.06 0.70 0.30 -0.55 8.40 8.80 1zagA1 ASP 216 HA -0.01 0.18 1.02 -0.75 4.63 5.06 1zagA1 ASP 216 HB2 -0.01 0.02 -0.04 -0.04 2.71 2.64 1zagA1 ASP 216 HB3 0.01 -0.07 0.19 -0.04 2.70 2.79 1zagA1 VAL 217 H 0.01 0.26 0.10 -0.55 8.24 8.05 1zagA1 VAL 217 HA -0.10 0.40 1.08 -0.75 4.13 4.76 1zagA1 VAL 217 HB -0.03 -0.02 0.02 -0.04 2.12 2.05 1zagA1 VAL 217 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.62 1zagA1 VAL 217 HG23 -0.08 -0.00 -0.23 -0.04 0.95 0.59 1zagA1 HIS 218 H -0.33 0.62 0.33 -0.55 8.41 8.49 1zagA1 HIS 218 HA -0.02 0.12 0.70 -0.75 4.63 4.68 1zagA1 HIS 218 HB2 0.00 0.06 0.14 -0.04 3.26 3.42 1zagA1 HIS 218 HB3 -0.02 0.03 -0.16 -0.04 3.20 3.00 1zagA1 HIS 218 HD2 -0.03 -0.04 -0.28 -0.04 6.97 6.57 1zagA1 HIS 218 HE1 -0.17 -0.01 -0.17 -0.04 7.75 7.35 1zagA1 TRP 219 H 0.31 0.24 0.20 -0.55 7.97 8.17 1zagA1 TRP 219 HA -0.03 0.26 0.91 -0.75 4.62 5.00 1zagA1 TRP 219 HB2 0.08 0.03 0.03 -0.04 3.23 3.32 1zagA1 TRP 219 HB3 0.14 0.03 -0.05 -0.04 3.23 3.31 1zagA1 TRP 219 HD1 0.05 -0.02 -0.22 -0.04 7.22 6.99 1zagA1 TRP 219 HE1 0.04 0.33 -0.08 -0.04 10.20 10.45 1zagA1 TRP 219 HE3 0.19 0.05 -0.22 -0.04 7.59 7.57 1zagA1 TRP 219 HZ2 -0.00 -0.04 -0.68 -0.04 7.44 6.68 1zagA1 TRP 219 HZ3 0.21 0.04 -0.38 -0.04 7.13 6.96 1zagA1 TRP 219 HH2 0.04 0.01 -0.17 -0.04 7.19 7.03 1zagA1 THR 220 H 0.30 0.49 0.32 -0.55 8.28 8.84 1zagA1 THR 220 HA 0.03 0.27 0.73 -0.75 4.39 4.67 1zagA1 THR 220 HB -0.05 -0.14 -0.35 -0.04 4.32 3.74 1zagA1 THR 220 HG23 -0.51 0.02 -0.40 -0.04 1.22 0.29 1zagA1 ARG 221 H -0.08 0.84 0.17 -0.55 8.46 8.83 1zagA1 ARG 221 HA -0.63 0.29 0.93 -0.75 4.34 4.18 1zagA1 ARG 221 HB2 -0.40 -0.00 -0.03 -0.04 1.90 1.43 1zagA1 ARG 221 HB3 -0.18 0.00 0.17 -0.04 1.80 1.75 1zagA1 ARG 221 HG2 -0.39 0.01 -0.14 -0.04 1.67 1.10 1zagA1 ARG 221 HG3 -1.14 0.04 -0.06 -0.04 1.67 0.46 1zagA1 ARG 221 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 1zagA1 ARG 221 HD3 -0.09 0.00 -0.01 -0.04 3.22 3.09 1zagA1 ALA 222 H -0.10 0.86 0.17 -0.55 8.40 8.78 1zagA1 ALA 222 HA 0.00 0.05 0.34 -0.75 4.34 3.98 1zagA1 ALA 222 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1zagA1 GLY 223 H -0.01 0.01 -0.64 -0.55 8.43 7.25 1zagA1 GLY 223 HA2 0.05 -0.01 0.15 -0.51 4.01 3.69 1zagA1 GLY 223 HA3 0.03 0.23 0.75 -0.51 4.01 4.50 1zagA1 GLU 224 H -0.03 0.45 -0.26 -0.55 8.60 8.20 1zagA1 GLU 224 HA -0.01 0.15 0.85 -0.75 4.29 4.53 1zagA1 GLU 224 HB2 -0.03 0.06 0.13 -0.04 2.09 2.21 1zagA1 GLU 224 HB3 -0.01 0.06 0.00 -0.04 1.99 1.99 1zagA1 GLU 224 HG2 -0.01 0.00 -0.18 -0.04 2.34 2.12 1zagA1 GLU 224 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.26 1zagA1 VAL 225 H -0.01 0.14 0.12 -0.55 8.24 7.94 1zagA1 VAL 225 HA 0.06 0.16 0.49 -0.75 4.13 4.09 1zagA1 VAL 225 HB -0.08 -0.00 0.08 -0.04 2.12 2.07 1zagA1 VAL 225 HG13 -0.04 -0.02 0.01 -0.04 0.97 0.88 1zagA1 VAL 225 HG23 -0.04 0.02 -0.13 -0.04 0.95 0.76 1zagA1 GLN 226 H 0.15 0.74 0.28 -0.55 8.47 9.09 1zagA1 GLN 226 HA 0.05 0.13 0.90 -0.75 4.36 4.69 1zagA1 GLN 226 HB2 0.23 -0.09 -0.11 -0.04 2.15 2.14 1zagA1 GLN 226 HB3 0.12 0.06 -0.11 -0.04 2.02 2.05 1zagA1 GLN 226 HG2 0.03 -0.02 -0.20 -0.04 2.40 2.16 1zagA1 GLN 226 HG3 0.07 -0.02 -0.20 -0.04 2.39 2.20 1zagA1 GLN 226 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.80 1zagA1 GLN 226 HE22 -0.03 0.18 -0.17 -0.04 7.69 7.63 1zagA1 GLU 227 H 0.04 0.13 0.13 -0.55 8.60 8.36 1zagA1 GLU 227 HA 0.05 0.09 0.49 -0.75 4.29 4.17 1zagA1 GLU 227 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1zagA1 GLU 227 HB3 0.03 -0.04 0.16 -0.04 1.99 2.09 1zagA1 GLU 227 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.25 1zagA1 GLU 227 HG3 0.02 0.19 -0.21 -0.04 2.34 2.30 1zagA1 PRO 228 HA 0.10 0.05 0.49 -0.51 4.44 4.57 1zagA1 PRO 228 HB2 0.09 -0.02 -0.09 -0.04 2.28 2.23 1zagA1 PRO 228 HB3 0.17 0.00 0.10 -0.04 2.02 2.25 1zagA1 PRO 228 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1zagA1 PRO 228 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1zagA1 PRO 228 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 1zagA1 PRO 228 HD3 0.10 0.21 0.29 -0.04 3.65 4.22 1zagA1 GLU 229 H 0.03 0.73 0.52 -0.55 8.60 9.33 1zagA1 GLU 229 HA 0.01 0.09 0.64 -0.75 4.29 4.28 1zagA1 GLU 229 HB2 -0.02 -0.08 0.14 -0.04 2.09 2.09 1zagA1 GLU 229 HB3 -0.02 0.10 0.07 -0.04 1.99 2.10 1zagA1 GLU 229 HG2 -0.00 0.00 -0.15 -0.04 2.34 2.15 1zagA1 GLU 229 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.36 1zagA1 LEU 230 H 0.07 0.25 0.18 -0.55 8.37 8.32 1zagA1 LEU 230 HA 0.05 0.11 0.63 -0.75 4.35 4.39 1zagA1 LEU 230 HB2 0.06 0.09 -0.19 -0.04 1.64 1.56 1zagA1 LEU 230 HB3 0.12 -0.09 -0.00 -0.04 1.64 1.63 1zagA1 LEU 230 HG 0.23 0.17 -0.20 -0.04 1.64 1.80 1zagA1 LEU 230 HD13 0.08 -0.04 0.13 -0.04 0.93 1.06 1zagA1 LEU 230 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.90 1zagA1 ARG 231 H 0.02 0.17 0.18 -0.55 8.46 8.28 1zagA1 ARG 231 HA -0.07 0.28 1.04 -0.75 4.34 4.83 1zagA1 ARG 231 HB2 -0.03 -0.00 0.05 -0.04 1.90 1.88 1zagA1 ARG 231 HB3 -0.07 -0.03 0.08 -0.04 1.80 1.74 1zagA1 ARG 231 HG2 -0.19 -0.05 0.05 -0.04 1.67 1.45 1zagA1 ARG 231 HG3 -0.21 0.11 0.29 -0.04 1.67 1.81 1zagA1 ARG 231 HD2 -0.05 -0.03 0.04 -0.04 3.22 3.14 1zagA1 ARG 231 HD3 -0.08 0.00 0.06 -0.04 3.22 3.16 1zagA1 GLY 232 H -0.60 0.31 0.28 -0.55 8.43 7.87 1zagA1 GLY 232 HA2 -0.52 0.00 0.45 -0.51 4.01 3.43 1zagA1 GLY 232 HA3 -1.32 0.08 0.46 -0.51 4.01 2.73 1zagA1 ASP 233 H -0.52 0.28 0.27 -0.55 8.40 7.88 1zagA1 ASP 233 HA -0.48 0.27 0.84 -0.75 4.63 4.51 1zagA1 ASP 233 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 1zagA1 ASP 233 HB3 -0.20 0.02 0.17 -0.04 2.70 2.65 1zagA1 VAL 234 H 0.04 0.71 0.47 -0.55 8.24 8.91 1zagA1 VAL 234 HA -0.05 0.15 0.93 -0.75 4.13 4.41 1zagA1 VAL 234 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 1zagA1 VAL 234 HG13 -0.33 -0.01 -0.11 -0.04 0.97 0.48 1zagA1 VAL 234 HG23 0.24 -0.01 -0.25 -0.04 0.95 0.89 1zagA1 LEU 235 H -0.21 0.22 0.21 -0.55 8.37 8.04 1zagA1 LEU 235 HA -0.67 0.29 1.02 -0.75 4.35 4.22 1zagA1 LEU 235 HB2 -0.70 0.03 -0.02 -0.04 1.64 0.91 1zagA1 LEU 235 HB3 -0.22 -0.03 0.13 -0.04 1.64 1.47 1zagA1 LEU 235 HG -0.22 -0.18 -0.48 -0.04 1.64 0.72 1zagA1 LEU 235 HD13 -0.70 0.05 -0.21 -0.04 0.93 0.02 1zagA1 LEU 235 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 1zagA1 HIS 236 H -0.23 0.94 0.24 -0.55 8.41 8.83 1zagA1 HIS 236 HA -0.06 0.12 0.87 -0.75 4.63 4.80 1zagA1 HIS 236 HB2 -0.07 0.05 0.22 -0.04 3.26 3.43 1zagA1 HIS 236 HB3 -0.04 -0.07 0.09 -0.04 3.20 3.14 1zagA1 HIS 236 HD2 -0.01 0.04 -0.20 -0.04 6.97 6.76 1zagA1 HIS 236 HE1 0.01 0.01 -0.08 -0.04 7.75 7.65 1zagA1 ASN 237 H -0.02 0.28 0.05 -0.55 8.53 8.29 1zagA1 ASN 237 HA 0.00 0.12 0.40 -0.75 4.76 4.53 1zagA1 ASN 237 HB2 -0.02 0.09 0.13 -0.04 2.88 3.05 1zagA1 ASN 237 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 1zagA1 ASN 237 HD21 0.10 0.49 0.01 -0.04 7.03 7.59 1zagA1 ASN 237 HD22 0.04 -0.08 -0.17 -0.04 7.74 7.48 1zagA1 GLY 238 H 0.02 0.14 0.03 -0.55 8.43 8.08 1zagA1 GLY 238 HA2 0.04 -0.08 0.48 -0.51 4.01 3.94 1zagA1 GLY 238 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 1zagA1 ASN 239 H 0.03 -0.05 -0.88 -0.55 8.53 7.08 1zagA1 ASN 239 HA -0.02 0.14 0.59 -0.75 4.76 4.73 1zagA1 ASN 239 HB2 -0.01 -0.09 -0.02 -0.04 2.88 2.73 1zagA1 ASN 239 HB3 0.04 0.07 0.16 -0.04 2.79 3.03 1zagA1 ASN 239 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 1zagA1 ASN 239 HD22 -0.05 -0.05 -0.03 -0.04 7.74 7.57 1zagA1 GLY 240 H -0.00 0.55 0.33 -0.55 8.43 8.76 1zagA1 GLY 240 HA2 -0.04 -0.07 0.34 -0.51 4.01 3.73 1zagA1 GLY 240 HA3 -0.13 0.15 0.76 -0.51 4.01 4.29 1zagA1 THR 241 H 0.00 0.06 0.04 -0.55 8.28 7.83 1zagA1 THR 241 HA 0.15 0.45 1.07 -0.75 4.39 5.31 1zagA1 THR 241 HB 0.03 -0.04 0.01 -0.04 4.32 4.29 1zagA1 THR 241 HG23 0.04 0.04 -0.32 -0.04 1.22 0.95 1zagA1 TYR 242 H -0.15 0.70 0.28 -0.55 8.29 8.57 1zagA1 TYR 242 HA -0.19 0.23 1.15 -0.75 4.56 4.99 1zagA1 TYR 242 HB2 -1.23 0.11 -0.06 -0.04 3.06 1.84 1zagA1 TYR 242 HB3 -0.53 -0.02 0.03 -0.04 2.98 2.41 1zagA1 TYR 242 HD2 -0.04 0.13 -0.14 -0.04 7.15 7.06 1zagA1 TYR 242 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 1zagA1 GLN 243 H 0.01 0.50 0.36 -0.55 8.47 8.80 1zagA1 GLN 243 HA 0.27 0.30 0.90 -0.75 4.36 5.07 1zagA1 GLN 243 HB2 0.23 -0.08 0.06 -0.04 2.15 2.32 1zagA1 GLN 243 HB3 0.41 0.03 -0.01 -0.04 2.02 2.41 1zagA1 GLN 243 HG2 0.35 0.06 0.17 -0.04 2.40 2.94 1zagA1 GLN 243 HG3 0.23 0.02 -0.26 -0.04 2.39 2.34 1zagA1 GLN 243 HE21 0.03 -0.00 -0.08 -0.04 6.97 6.88 1zagA1 GLN 243 HE22 0.19 -0.04 -0.08 -0.04 7.69 7.72 1zagA1 SER 244 H 0.47 0.64 0.37 -0.55 8.46 9.39 1zagA1 SER 244 HA -0.11 0.22 1.20 -0.75 4.49 5.05 1zagA1 SER 244 HB2 0.30 -0.02 -0.08 -0.04 3.95 4.11 1zagA1 SER 244 HB3 0.20 -0.04 0.09 -0.04 3.93 4.13 1zagA1 TRP 245 H -0.57 0.83 0.47 -0.55 7.97 8.15 1zagA1 TRP 245 HA 0.10 0.38 1.17 -0.75 4.62 5.51 1zagA1 TRP 245 HB2 0.10 0.01 0.01 -0.04 3.23 3.31 1zagA1 TRP 245 HB3 0.10 -0.07 -0.13 -0.04 3.23 3.09 1zagA1 TRP 245 HD1 0.07 0.00 -0.46 -0.04 7.22 6.79 1zagA1 TRP 245 HE1 0.03 0.06 -0.29 -0.04 10.20 9.97 1zagA1 TRP 245 HE3 0.09 -0.04 -0.34 -0.04 7.59 7.26 1zagA1 TRP 245 HZ2 0.02 0.04 -0.06 -0.04 7.44 7.40 1zagA1 TRP 245 HZ3 0.04 -0.02 -0.23 -0.04 7.13 6.88 1zagA1 TRP 245 HH2 0.02 0.01 -0.16 -0.04 7.19 7.02 1zagA1 VAL 246 H 0.37 0.45 0.39 -0.55 8.24 8.90 1zagA1 VAL 246 HA 0.20 0.26 1.02 -0.75 4.13 4.86 1zagA1 VAL 246 HB 0.19 -0.08 0.00 -0.04 2.12 2.18 1zagA1 VAL 246 HG13 0.32 -0.01 -0.07 -0.04 0.97 1.16 1zagA1 VAL 246 HG23 0.04 0.05 -0.18 -0.04 0.95 0.81 1zagA1 VAL 247 H 0.22 0.67 0.40 -0.55 8.24 8.98 1zagA1 VAL 247 HA 0.17 0.47 1.37 -0.75 4.13 5.38 1zagA1 VAL 247 HB 0.11 -0.07 0.11 -0.04 2.12 2.23 1zagA1 VAL 247 HG13 -0.06 0.00 -0.27 -0.04 0.97 0.61 1zagA1 VAL 247 HG23 0.20 -0.02 -0.25 -0.04 0.95 0.84 1zagA1 VAL 248 H -0.42 0.63 0.37 -0.55 8.24 8.28 1zagA1 VAL 248 HA -0.11 0.08 1.05 -0.75 4.13 4.40 1zagA1 VAL 248 HB -0.24 0.08 -0.10 -0.04 2.12 1.83 1zagA1 VAL 248 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 1zagA1 VAL 248 HG23 -1.29 -0.01 -0.03 -0.04 0.95 -0.41 1zagA1 ALA 249 H -0.12 0.21 0.17 -0.55 8.40 8.12 1zagA1 ALA 249 HA -0.21 0.34 0.89 -0.75 4.34 4.61 1zagA1 ALA 249 HB3 -0.08 -0.01 0.04 -0.04 1.41 1.31 1zagA1 VAL 250 H -0.31 0.83 0.22 -0.55 8.24 8.44 1zagA1 VAL 250 HA -0.14 0.17 0.95 -0.75 4.13 4.36 1zagA1 VAL 250 HB -0.88 -0.03 -0.02 -0.04 2.12 1.14 1zagA1 VAL 250 HG13 -0.64 -0.03 -0.05 -0.04 0.97 0.21 1zagA1 VAL 250 HG23 -0.15 -0.01 -0.16 -0.04 0.95 0.58 1zagA1 PRO 251 HA -0.02 0.08 0.44 -0.51 4.44 4.43 1zagA1 PRO 251 HB2 0.03 -0.13 0.06 -0.04 2.28 2.21 1zagA1 PRO 251 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1zagA1 PRO 251 HG2 0.04 0.02 0.10 -0.04 2.03 2.14 1zagA1 PRO 251 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1zagA1 PRO 251 HD2 0.09 0.05 0.22 -0.04 3.68 4.00 1zagA1 PRO 251 HD3 0.01 0.37 0.31 -0.04 3.65 4.30 1zagA1 PRO 252 HA -0.00 0.11 0.42 -0.51 4.44 4.46 1zagA1 PRO 252 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 1zagA1 PRO 252 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1zagA1 PRO 252 HG2 0.01 -0.20 0.12 -0.04 2.03 1.92 1zagA1 PRO 252 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1zagA1 PRO 252 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 1zagA1 PRO 252 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 1zagA1 GLN 253 H 0.02 0.03 -0.06 -0.55 8.47 7.91 1zagA1 GLN 253 HA 0.03 0.17 0.52 -0.75 4.36 4.33 1zagA1 GLN 253 HB2 0.02 -0.05 0.08 -0.04 2.15 2.15 1zagA1 GLN 253 HB3 0.03 -0.02 -0.07 -0.04 2.02 1.92 1zagA1 GLN 253 HG2 0.03 0.02 0.04 -0.04 2.40 2.45 1zagA1 GLN 253 HG3 0.02 0.01 0.01 -0.04 2.39 2.40 1zagA1 GLN 253 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1zagA1 GLN 253 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1zagA1 ASP 254 H 0.05 0.02 -0.36 -0.55 8.40 7.56 1zagA1 ASP 254 HA 0.08 -0.13 0.31 -0.75 4.63 4.14 1zagA1 ASP 254 HB2 0.08 -0.04 0.07 -0.04 2.71 2.78 1zagA1 ASP 254 HB3 0.15 0.11 -0.02 -0.04 2.70 2.91 1zagA1 THR 255 H 0.09 -0.05 0.21 -0.55 8.28 7.98 1zagA1 THR 255 HA 0.12 0.25 0.89 -0.75 4.39 4.90 1zagA1 THR 255 HB 0.06 -0.07 0.03 -0.04 4.32 4.29 1zagA1 THR 255 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 1zagA1 ALA 256 H 0.11 -0.11 0.07 -0.55 8.40 7.92 1zagA1 ALA 256 HA 0.05 0.08 0.41 -0.75 4.34 4.13 1zagA1 ALA 256 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 1zagA1 PRO 257 HA 0.26 0.15 0.60 -0.51 4.44 4.94 1zagA1 PRO 257 HB2 0.11 -0.08 0.03 -0.04 2.28 2.29 1zagA1 PRO 257 HB3 0.13 0.06 0.09 -0.04 2.02 2.26 1zagA1 PRO 257 HG2 0.06 0.02 0.09 -0.04 2.03 2.15 1zagA1 PRO 257 HG3 0.08 0.13 0.10 -0.04 2.03 2.29 1zagA1 PRO 257 HD2 0.04 -0.01 0.26 -0.04 3.68 3.93 1zagA1 PRO 257 HD3 0.05 0.13 0.25 -0.04 3.65 4.04 1zagA1 TYR 258 H 0.54 0.25 0.25 -0.55 8.29 8.78 1zagA1 TYR 258 HA 0.25 0.38 1.15 -0.75 4.56 5.59 1zagA1 TYR 258 HB2 0.32 -0.01 0.15 -0.04 3.06 3.48 1zagA1 TYR 258 HB3 0.23 -0.02 -0.03 -0.04 2.98 3.12 1zagA1 TYR 258 HD2 0.03 0.07 -0.15 -0.04 7.15 7.06 1zagA1 TYR 258 HE2 -0.05 -0.01 -0.14 -0.04 6.85 6.60 1zagA1 SER 259 H 0.39 0.40 0.29 -0.55 8.46 8.99 1zagA1 SER 259 HA 0.37 0.16 1.03 -0.75 4.49 5.30 1zagA1 SER 259 HB2 0.30 -0.06 -0.09 -0.04 3.95 4.06 1zagA1 SER 259 HB3 0.20 0.09 -0.24 -0.04 3.93 3.95 1zagA1 CYS 260 H -0.06 1.00 0.34 -0.55 8.50 9.23 1zagA1 CYS 260 HA -0.71 0.17 0.97 -0.75 4.58 4.25 1zagA1 CYS 260 HB2 -1.43 -0.03 -0.03 -0.04 2.97 1.44 1zagA1 CYS 260 HB3 -0.39 -0.01 0.11 -0.04 2.97 2.64 1zagA1 HIS 261 H -0.43 0.79 0.36 -0.55 8.41 8.59 1zagA1 HIS 261 HA -0.23 0.27 1.04 -0.75 4.63 4.95 1zagA1 HIS 261 HB2 -1.22 -0.01 0.05 -0.04 3.26 2.04 1zagA1 HIS 261 HB3 -0.23 0.00 -0.11 -0.04 3.20 2.82 1zagA1 HIS 261 HD2 0.07 0.00 -0.16 -0.04 6.97 6.84 1zagA1 HIS 261 HE1 0.01 -0.07 -0.25 -0.04 7.75 7.40 1zagA1 VAL 262 H -0.13 0.70 0.30 -0.55 8.24 8.56 1zagA1 VAL 262 HA -0.10 0.47 1.25 -0.75 4.13 4.99 1zagA1 VAL 262 HB -0.12 0.01 0.14 -0.04 2.12 2.10 1zagA1 VAL 262 HG13 -0.18 -0.02 -0.23 -0.04 0.97 0.50 1zagA1 VAL 262 HG23 -0.15 -0.02 -0.24 -0.04 0.95 0.50 1zagA1 GLN 263 H -0.04 0.69 0.37 -0.55 8.47 8.95 1zagA1 GLN 263 HA -0.03 0.15 0.96 -0.75 4.36 4.69 1zagA1 GLN 263 HB2 -0.00 -0.06 0.12 -0.04 2.15 2.16 1zagA1 GLN 263 HB3 -0.02 0.05 -0.04 -0.04 2.02 1.97 1zagA1 GLN 263 HG2 0.02 0.02 -0.18 -0.04 2.40 2.22 1zagA1 GLN 263 HG3 0.09 0.00 -0.17 -0.04 2.39 2.26 1zagA1 GLN 263 HE21 0.01 0.00 -0.07 -0.04 6.97 6.87 1zagA1 GLN 263 HE22 0.05 -0.02 -0.08 -0.04 7.69 7.59 1zagA1 HIS 264 H -0.00 0.34 0.13 -0.55 8.41 8.33 1zagA1 HIS 264 HA -0.12 0.14 0.68 -0.75 4.63 4.57 1zagA1 HIS 264 HB2 -0.27 0.05 -0.29 -0.04 3.26 2.72 1zagA1 HIS 264 HB3 -0.14 -0.01 -0.06 -0.04 3.20 2.94 1zagA1 HIS 264 HD2 -0.25 0.17 0.01 -0.04 6.97 6.85 1zagA1 HIS 264 HE1 0.08 0.27 -0.31 -0.04 7.75 7.74 1zagA1 SER 265 H -0.71 0.25 0.10 -0.55 8.46 7.55 1zagA1 SER 265 HA -0.17 0.08 0.35 -0.75 4.49 4.00 1zagA1 SER 265 HB2 -0.16 0.04 0.04 -0.04 3.95 3.83 1zagA1 SER 265 HB3 -0.25 -0.04 0.11 -0.04 3.93 3.71 1zagA1 SER 266 H -0.09 0.04 -0.38 -0.55 8.46 7.48 1zagA1 SER 266 HA 0.04 0.11 0.48 -0.75 4.49 4.37 1zagA1 SER 266 HB2 0.13 0.20 -0.02 -0.04 3.95 4.22 1zagA1 SER 266 HB3 0.26 -0.01 -0.23 -0.04 3.93 3.91 1zagA1 LEU 267 H 0.03 0.58 -0.38 -0.55 8.37 8.05 1zagA1 LEU 267 HA 0.01 0.11 0.96 -0.75 4.35 4.68 1zagA1 LEU 267 HB2 0.00 -0.06 0.11 -0.04 1.64 1.65 1zagA1 LEU 267 HB3 -0.01 0.13 -0.01 -0.04 1.64 1.70 1zagA1 LEU 267 HG 0.05 -0.11 -0.12 -0.04 1.64 1.42 1zagA1 LEU 267 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.84 1zagA1 LEU 267 HD23 -0.01 0.05 -0.05 -0.04 0.89 0.84 1zagA1 ALA 268 H -0.00 0.14 0.17 -0.55 8.40 8.16 1zagA1 ALA 268 HA -0.01 0.11 0.46 -0.75 4.34 4.14 1zagA1 ALA 268 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1zagA1 GLN 269 H -0.02 0.10 -0.06 -0.55 8.47 7.95 1zagA1 GLN 269 HA -0.02 0.22 0.87 -0.75 4.36 4.67 1zagA1 GLN 269 HB2 -0.02 -0.07 0.03 -0.04 2.15 2.05 1zagA1 GLN 269 HB3 -0.03 0.11 -0.01 -0.04 2.02 2.04 1zagA1 GLN 269 HG2 -0.02 0.08 -0.03 -0.04 2.40 2.40 1zagA1 GLN 269 HG3 -0.02 -0.09 -0.33 -0.04 2.39 1.91 1zagA1 GLN 269 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1zagA1 GLN 269 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1zagA1 PRO 270 HA -0.04 0.12 0.50 -0.51 4.44 4.51 1zagA1 PRO 270 HB2 -0.06 0.01 -0.12 -0.04 2.28 2.07 1zagA1 PRO 270 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 1zagA1 PRO 270 HG2 -0.06 0.01 0.01 -0.04 2.03 1.95 1zagA1 PRO 270 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 1zagA1 PRO 270 HD2 -0.03 0.07 0.19 -0.04 3.68 3.88 1zagA1 PRO 270 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 1zagA1 LEU 271 H -0.08 0.59 0.38 -0.55 8.37 8.72 1zagA1 LEU 271 HA -0.08 0.10 0.79 -0.75 4.35 4.41 1zagA1 LEU 271 HB2 -0.07 0.06 0.12 -0.04 1.64 1.72 1zagA1 LEU 271 HB3 -0.09 -0.02 0.24 -0.04 1.64 1.72 1zagA1 LEU 271 HG -0.08 -0.06 -0.19 -0.04 1.64 1.28 1zagA1 LEU 271 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 1zagA1 LEU 271 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.77 1zagA1 VAL 272 H -0.11 0.21 0.15 -0.55 8.24 7.95 1zagA1 VAL 272 HA -0.20 0.38 1.25 -0.75 4.13 4.81 1zagA1 VAL 272 HB -0.16 -0.02 0.07 -0.04 2.12 1.97 1zagA1 VAL 272 HG13 -0.20 -0.00 -0.30 -0.04 0.97 0.43 1zagA1 VAL 272 HG23 -0.47 0.01 -0.26 -0.04 0.95 0.18 1zagA1 VAL 273 H -0.09 0.65 0.26 -0.55 8.24 8.50 1zagA1 VAL 273 HA 0.00 0.23 0.98 -0.75 4.13 4.59 1zagA1 VAL 273 HB -0.05 -0.08 0.09 -0.04 2.12 2.03 1zagA1 VAL 273 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 1zagA1 VAL 273 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1zagA1 PRO 274 HA 0.24 0.05 0.76 -0.51 4.44 4.98 1zagA1 PRO 274 HB2 0.12 0.05 -0.08 -0.04 2.28 2.33 1zagA1 PRO 274 HB3 0.10 0.00 -0.00 -0.04 2.02 2.07 1zagA1 PRO 274 HG2 0.06 0.01 -0.01 -0.04 2.03 2.05 1zagA1 PRO 274 HG3 0.04 0.04 0.02 -0.04 2.03 2.10 1zagA1 PRO 274 HD2 0.05 0.10 0.27 -0.04 3.68 4.05 1zagA1 PRO 274 HD3 0.03 0.23 0.11 -0.04 3.65 3.97 1zagA1 TRP 275 H 0.47 0.62 0.35 -0.55 7.97 8.86 1zagA1 TRP 275 HA 0.17 0.12 0.78 -0.75 4.62 4.94 1zagA1 TRP 275 HB2 0.41 -0.02 -0.00 -0.04 3.23 3.58 1zagA1 TRP 275 HB3 0.23 0.02 0.25 -0.04 3.23 3.69 1zagA1 TRP 275 HD1 0.14 0.01 -0.12 -0.04 7.22 7.21 1zagA1 TRP 275 HE1 0.03 -0.00 -0.19 -0.04 10.20 9.99 1zagA1 TRP 275 HE3 0.05 -0.03 0.03 -0.04 7.59 7.60 1zagA1 TRP 275 HZ2 -0.03 0.01 -0.10 -0.04 7.44 7.28 1zagA1 TRP 275 HZ3 -0.05 0.10 -0.03 -0.04 7.13 7.10 1zagA1 TRP 275 HH2 -0.06 0.04 -0.04 -0.04 7.19 7.09 1zagA1 GLU 276 H -0.17 0.23 0.05 -0.55 8.60 8.17 1zagA1 GLU 276 HA -0.26 0.03 0.51 -0.75 4.29 3.82 1zagA1 GLU 276 HB2 -0.19 -0.00 0.22 -0.04 2.09 2.07 1zagA1 GLU 276 HB3 -0.17 0.04 0.07 -0.04 1.99 1.89 1zagA1 GLU 276 HG2 -0.03 0.06 0.03 -0.04 2.34 2.35 1zagA1 GLU 276 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 1zagA1 ALA 277 H -0.72 0.23 0.11 -0.55 8.40 7.48 1zagA1 ALA 277 HA -2.43 0.05 0.03 -0.75 4.34 1.24 1zagA1 ALA 277 HB3 -0.43 0.03 0.07 -0.04 1.41 1.03