============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 7 0.840 119.506 64.122 62.501 -99.200 -91.000 HIS 8 0.900 122.870 61.740 56.205 -99.200 -91.000 HIS 12 0.900 116.612 62.050 50.855 -99.200 -91.000 TYR 14 0.840 110.307 64.135 59.538 -99.200 -91.000 HIS 16 0.900 113.153 64.985 48.500 -99.200 -91.000 TYR 18 0.840 106.825 68.906 57.006 -99.200 -91.000 PHE 20 1.000 103.419 71.161 52.016 -99.200 -91.000 HIS 39 0.900 111.030 97.590 39.428 -99.200 -91.000 HIS 41 0.900 110.582 101.913 49.418 -99.200 -91.000 HIS 57 0.900 94.141 93.526 61.336 -99.200 -91.000 HIS 65 0.900 110.080 88.932 60.609 -99.200 -91.000 PHE 67 1.000 103.635 82.861 54.137 -99.200 -91.000 HIS 73 0.900 117.448 78.995 54.344 -99.200 -91.000 PHE 76 1.000 112.445 82.465 45.119 -99.200 -91.000 PHE 77 1.000 111.463 88.632 48.769 -99.200 -91.000 TYR 95 0.840 112.682 91.648 54.603 -99.200 -91.000 HIS 121 0.900 93.775 78.002 39.721 -99.200 -91.000 TRP 128 1.040 99.459 66.365 42.723 -99.200 -91.000 TRP6 128 1.020 100.780 64.512 42.073 -99.200 -91.000 TRP 134 1.040 95.649 58.882 37.680 -99.200 -91.000 TRP6 134 1.020 97.922 59.542 37.625 -99.200 -91.000 PHE 135 1.000 100.257 56.360 41.054 -99.200 -91.000 PHE 144 1.000 91.760 69.032 35.923 -99.200 -91.000 PHE 152 1.000 94.228 72.480 32.761 -99.200 -91.000 TRP 153 1.040 93.454 69.868 26.714 -99.200 -91.000 TRP6 153 1.020 94.990 71.672 26.806 -99.200 -91.000 PHE 155 1.000 88.571 73.245 36.083 -99.200 -91.000 PHE 168 1.000 96.642 76.339 29.824 -99.200 -91.000 PHE 179 1.000 111.669 80.820 20.126 -99.200 -91.000 PHE 190 1.000 117.705 81.063 15.747 -99.200 -91.000 HIS 211 0.900 110.841 87.292 9.499 -99.200 -91.000 PHE 214 1.000 118.552 86.088 14.829 -99.200 -91.000 HIS 216 0.900 118.692 92.520 6.615 -99.200 -91.000 PHE 222 1.000 105.582 72.338 5.283 -99.200 -91.000 PHE 239 1.000 102.412 83.114 6.543 -99.200 -91.000 PHE 245 1.000 103.860 63.454 10.369 -99.200 -91.000 TRP 258 1.040 107.687 74.918 22.734 -99.200 -91.000 TRP6 258 1.020 106.244 76.734 23.231 -99.200 -91.000 HIS 261 0.900 105.371 68.890 23.401 -99.200 -91.000 TRP 263 1.040 103.936 64.992 15.860 -99.200 -91.000 TRP6 263 1.020 102.056 64.073 14.766 -99.200 -91.000 HIS 281 0.900 119.022 73.292 0.400 -99.200 -91.000 TYR 311 0.840 106.920 71.303 32.191 -99.200 -91.000 PHE 319 1.000 98.352 69.399 30.265 -99.200 -91.000 TRP 329 1.040 115.226 65.212 23.144 -99.200 -91.000 TRP6 329 1.020 113.589 65.550 21.473 -99.200 -91.000 TYR 334 0.840 124.134 60.192 17.289 -99.200 -91.000 PHE 338 1.000 119.440 65.358 11.258 -99.200 -91.000 TYR 341 0.840 123.209 64.992 20.627 -99.200 -91.000 PHE 349 1.000 111.143 73.774 33.036 -99.200 -91.000 TYR 356 0.840 125.397 71.548 14.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zgaA1 SER 8 HA 0.01 0.05 0.25 -0.75 4.49 4.04 1zgaA1 SER 8 HB2 0.01 -0.12 0.03 -0.04 3.95 3.83 1zgaA1 SER 8 HB3 0.01 0.11 0.08 -0.04 3.93 4.09 1zgaA1 GLU 9 H 0.01 0.19 0.11 -0.55 8.60 8.35 1zgaA1 GLU 9 HA 0.00 0.01 0.35 -0.75 4.29 3.90 1zgaA1 GLU 9 HB2 0.00 0.29 -0.09 -0.04 2.09 2.25 1zgaA1 GLU 9 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.06 1zgaA1 GLU 9 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.21 1zgaA1 GLU 9 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.28 1zgaA1 GLU 10 H 0.01 0.10 -1.00 -0.55 8.60 7.17 1zgaA1 GLU 10 HA 0.01 0.19 0.65 -0.75 4.29 4.39 1zgaA1 GLU 10 HB2 0.02 -0.01 -0.03 -0.04 2.09 2.02 1zgaA1 GLU 10 HB3 0.02 -0.01 0.09 -0.04 1.99 2.06 1zgaA1 GLU 10 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1zgaA1 GLU 10 HG3 0.01 0.36 0.02 -0.04 2.34 2.69 1zgaA1 SER 11 H 0.02 0.08 -0.20 -0.55 8.46 7.82 1zgaA1 SER 11 HA 0.05 0.11 0.39 -0.75 4.49 4.29 1zgaA1 SER 11 HB2 0.05 0.05 0.14 -0.04 3.95 4.14 1zgaA1 SER 11 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 1zgaA1 GLU 12 H 0.04 0.13 -1.36 -0.55 8.60 6.86 1zgaA1 GLU 12 HA 0.07 0.07 0.45 -0.75 4.29 4.12 1zgaA1 GLU 12 HB2 0.01 0.15 0.01 -0.04 2.09 2.21 1zgaA1 GLU 12 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 1zgaA1 GLU 12 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 1zgaA1 GLU 12 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 1zgaA1 LEU 13 H 0.06 0.59 -0.15 -0.55 8.37 8.33 1zgaA1 LEU 13 HA 0.05 0.05 0.32 -0.75 4.35 4.02 1zgaA1 LEU 13 HB2 0.07 -0.00 0.05 -0.04 1.64 1.72 1zgaA1 LEU 13 HB3 0.05 0.18 0.19 -0.04 1.64 2.02 1zgaA1 LEU 13 HG 0.07 0.04 0.01 -0.04 1.64 1.72 1zgaA1 LEU 13 HD13 0.10 -0.15 0.04 -0.04 0.93 0.88 1zgaA1 LEU 13 HD23 0.14 0.03 -0.19 -0.04 0.89 0.83 1zgaA1 TYR 14 H 0.21 0.21 -0.30 -0.55 8.29 7.87 1zgaA1 TYR 14 HA 0.07 0.07 0.44 -0.75 4.56 4.39 1zgaA1 TYR 14 HB2 0.05 0.02 0.09 -0.04 3.06 3.18 1zgaA1 TYR 14 HB3 0.07 0.03 0.11 -0.04 2.98 3.15 1zgaA1 TYR 14 HD2 0.05 0.00 -0.02 -0.04 7.15 7.14 1zgaA1 TYR 14 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1zgaA1 HIS 15 H 0.23 0.19 -0.06 -0.55 8.41 8.22 1zgaA1 HIS 15 HA -0.17 0.02 0.37 -0.75 4.63 4.10 1zgaA1 HIS 15 HB2 0.05 -0.01 0.16 -0.04 3.26 3.42 1zgaA1 HIS 15 HB3 0.01 0.09 0.05 -0.04 3.20 3.30 1zgaA1 HIS 15 HD2 0.06 -0.00 0.03 -0.04 6.97 7.02 1zgaA1 HIS 15 HE1 0.04 0.01 0.02 -0.04 7.75 7.77 1zgaA1 ALA 16 H 0.07 0.48 -0.52 -0.55 8.40 7.89 1zgaA1 ALA 16 HA 0.04 0.03 0.48 -0.75 4.34 4.14 1zgaA1 ALA 16 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1zgaA1 GLN 17 H -0.00 0.68 0.14 -0.55 8.47 8.74 1zgaA1 GLN 17 HA -0.09 0.00 0.47 -0.75 4.36 3.99 1zgaA1 GLN 17 HB2 0.08 0.05 0.22 -0.04 2.15 2.45 1zgaA1 GLN 17 HB3 0.26 -0.06 0.04 -0.04 2.02 2.22 1zgaA1 GLN 17 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 1zgaA1 GLN 17 HG3 0.07 0.37 0.11 -0.04 2.39 2.90 1zgaA1 GLN 17 HE21 0.21 -0.01 -0.02 -0.04 6.97 7.11 1zgaA1 GLN 17 HE22 0.37 -0.01 0.00 -0.04 7.69 8.01 1zgaA1 ILE 18 H -0.18 0.64 -0.10 -0.55 8.25 8.06 1zgaA1 ILE 18 HA 0.01 0.00 0.35 -0.75 4.18 3.79 1zgaA1 ILE 18 HB -0.23 0.10 0.08 -0.04 1.89 1.80 1zgaA1 ILE 18 HG12 -0.67 -0.06 0.01 -0.04 1.49 0.72 1zgaA1 ILE 18 HG13 -0.75 0.54 0.09 -0.04 1.21 1.05 1zgaA1 ILE 18 HG23 -0.13 -0.01 -0.05 -0.04 0.93 0.69 1zgaA1 ILE 18 HD13 -0.90 -0.03 -0.06 -0.04 0.88 -0.15 1zgaA1 HIS 19 H 0.07 0.38 -0.21 -0.55 8.41 8.11 1zgaA1 HIS 19 HA 0.05 0.00 0.41 -0.75 4.63 4.34 1zgaA1 HIS 19 HB2 0.03 0.07 0.17 -0.04 3.26 3.49 1zgaA1 HIS 19 HB3 0.01 0.13 0.15 -0.04 3.20 3.45 1zgaA1 HIS 19 HD2 0.07 -0.01 0.03 -0.04 6.97 7.02 1zgaA1 HIS 19 HE1 -0.23 -0.01 -0.03 -0.04 7.75 7.44 1zgaA1 LEU 20 H 0.08 0.49 -0.18 -0.55 8.37 8.21 1zgaA1 LEU 20 HA 0.07 0.01 0.43 -0.75 4.35 4.11 1zgaA1 LEU 20 HB2 -0.06 0.05 0.13 -0.04 1.64 1.72 1zgaA1 LEU 20 HB3 -0.22 0.08 0.23 -0.04 1.64 1.69 1zgaA1 LEU 20 HG -0.19 -0.02 0.00 -0.04 1.64 1.39 1zgaA1 LEU 20 HD13 -0.47 -0.01 -0.27 -0.04 0.93 0.13 1zgaA1 LEU 20 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.79 1zgaA1 TYR 21 H 0.04 0.80 0.03 -0.55 8.29 8.60 1zgaA1 TYR 21 HA -0.01 -0.00 0.45 -0.75 4.56 4.24 1zgaA1 TYR 21 HB2 0.04 0.12 0.16 -0.04 3.06 3.33 1zgaA1 TYR 21 HB3 0.17 -0.05 -0.00 -0.04 2.98 3.05 1zgaA1 TYR 21 HD2 0.07 -0.00 -0.06 -0.04 7.15 7.12 1zgaA1 TYR 21 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.85 1zgaA1 LYS 22 H 0.08 0.67 -0.08 -0.55 8.42 8.54 1zgaA1 LYS 22 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 1zgaA1 LYS 22 HB2 -0.14 0.13 0.14 -0.04 1.87 1.96 1zgaA1 LYS 22 HB3 -0.18 -0.06 0.01 -0.04 1.79 1.53 1zgaA1 LYS 22 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.33 1zgaA1 LYS 22 HG3 -0.00 0.13 0.13 -0.04 1.46 1.69 1zgaA1 LYS 22 HD2 -0.06 -0.08 -0.10 -0.04 1.69 1.40 1zgaA1 LYS 22 HD3 -0.08 -0.00 -0.19 -0.04 1.68 1.36 1zgaA1 LYS 22 HE2 -0.13 0.00 -0.02 -0.04 2.99 2.80 1zgaA1 LYS 22 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1zgaA1 HIS 23 H 0.04 0.44 -0.28 -0.55 8.41 8.07 1zgaA1 HIS 23 HA -0.05 0.01 0.50 -0.75 4.63 4.33 1zgaA1 HIS 23 HB2 -0.06 0.17 0.16 -0.04 3.26 3.49 1zgaA1 HIS 23 HB3 -0.05 -0.05 0.04 -0.04 3.20 3.10 1zgaA1 HIS 23 HD2 -0.52 0.29 0.09 -0.04 6.97 6.78 1zgaA1 HIS 23 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.61 1zgaA1 VAL 24 H 0.00 0.35 -0.20 -0.55 8.24 7.84 1zgaA1 VAL 24 HA -0.07 0.04 0.51 -0.75 4.13 3.86 1zgaA1 VAL 24 HB -0.25 0.10 0.25 -0.04 2.12 2.18 1zgaA1 VAL 24 HG13 -0.57 -0.03 -0.12 -0.04 0.97 0.21 1zgaA1 VAL 24 HG23 -0.12 0.08 0.03 -0.04 0.95 0.90 1zgaA1 TYR 25 H 0.01 0.68 0.00 -0.55 8.29 8.44 1zgaA1 TYR 25 HA -0.08 0.10 0.67 -0.75 4.56 4.49 1zgaA1 TYR 25 HB2 -0.07 0.12 0.07 -0.04 3.06 3.14 1zgaA1 TYR 25 HB3 -0.20 -0.08 0.14 -0.04 2.98 2.80 1zgaA1 TYR 25 HD2 0.01 0.01 -0.01 -0.04 7.15 7.13 1zgaA1 TYR 25 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.87 1zgaA1 ASN 26 H -0.01 0.31 -0.50 -0.55 8.53 7.79 1zgaA1 ASN 26 HA -0.09 0.04 0.42 -0.75 4.76 4.38 1zgaA1 ASN 26 HB2 -0.04 0.20 0.13 -0.04 2.88 3.12 1zgaA1 ASN 26 HB3 -0.04 -0.06 -0.06 -0.04 2.79 2.59 1zgaA1 ASN 26 HD21 -0.36 -0.05 -0.04 -0.04 7.03 6.53 1zgaA1 ASN 26 HD22 -0.16 0.02 0.03 -0.04 7.74 7.58 1zgaA1 PHE 27 H 0.18 0.31 -0.19 -0.55 8.34 8.08 1zgaA1 PHE 27 HA -0.05 0.02 0.31 -0.75 4.62 4.14 1zgaA1 PHE 27 HB2 -0.07 -0.01 0.07 -0.04 3.15 3.10 1zgaA1 PHE 27 HB3 -0.09 0.09 0.11 -0.04 3.06 3.13 1zgaA1 PHE 27 HD2 -0.04 0.15 -0.06 -0.04 7.28 7.30 1zgaA1 PHE 27 HE2 0.03 0.01 -0.04 -0.04 7.38 7.33 1zgaA1 PHE 27 HZ 0.11 -0.01 -0.02 -0.04 7.32 7.35 1zgaA1 VAL 28 H -0.94 0.39 -0.54 -0.55 8.24 6.61 1zgaA1 VAL 28 HA -0.40 -0.00 0.39 -0.75 4.13 3.37 1zgaA1 VAL 28 HB -0.40 0.23 0.12 -0.04 2.12 2.04 1zgaA1 VAL 28 HG13 -0.28 -0.02 -0.09 -0.04 0.97 0.54 1zgaA1 VAL 28 HG23 -0.88 -0.02 0.04 -0.04 0.95 0.05 1zgaA1 SER 29 H -0.17 0.58 -0.04 -0.55 8.46 8.28 1zgaA1 SER 29 HA -0.09 0.02 0.42 -0.75 4.49 4.07 1zgaA1 SER 29 HB2 -0.05 0.16 0.15 -0.04 3.95 4.17 1zgaA1 SER 29 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1zgaA1 SER 30 H -0.04 0.32 -0.27 -0.55 8.46 7.92 1zgaA1 SER 30 HA -0.01 0.05 0.48 -0.75 4.49 4.25 1zgaA1 SER 30 HB2 0.05 0.18 0.15 -0.04 3.95 4.29 1zgaA1 SER 30 HB3 0.03 -0.01 0.01 -0.04 3.93 3.92 1zgaA1 MET 31 H 0.02 0.53 -0.01 -0.55 8.47 8.47 1zgaA1 MET 31 HA 0.07 0.04 0.39 -0.75 4.52 4.28 1zgaA1 MET 31 HB2 0.04 0.09 0.14 -0.04 2.15 2.38 1zgaA1 MET 31 HB3 0.12 -0.04 0.04 -0.04 2.03 2.11 1zgaA1 MET 31 HG2 0.22 0.19 0.04 -0.04 2.63 3.05 1zgaA1 MET 31 HG3 0.25 -0.04 -0.02 -0.04 2.56 2.71 1zgaA1 MET 31 HE3 0.08 0.02 -0.13 -0.04 2.10 2.02 1zgaA1 ALA 32 H -0.04 0.54 -0.27 -0.55 8.40 8.08 1zgaA1 ALA 32 HA 0.23 0.00 0.44 -0.75 4.34 4.26 1zgaA1 ALA 32 HB3 -0.12 0.03 0.07 -0.04 1.41 1.35 1zgaA1 LEU 33 H -0.06 0.47 -0.23 -0.55 8.37 8.00 1zgaA1 LEU 33 HA -0.24 -0.00 0.47 -0.75 4.35 3.83 1zgaA1 LEU 33 HB2 -0.36 0.04 0.12 -0.04 1.64 1.39 1zgaA1 LEU 33 HB3 -0.11 0.15 0.20 -0.04 1.64 1.84 1zgaA1 LEU 33 HG -0.11 -0.03 -0.25 -0.04 1.64 1.21 1zgaA1 LEU 33 HD13 -0.71 -0.02 -0.00 -0.04 0.93 0.16 1zgaA1 LEU 33 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1zgaA1 LYS 34 H 0.01 0.63 -0.14 -0.55 8.42 8.36 1zgaA1 LYS 34 HA 0.02 -0.02 0.30 -0.75 4.32 3.87 1zgaA1 LYS 34 HB2 0.04 0.10 0.11 -0.04 1.87 2.08 1zgaA1 LYS 34 HB3 0.06 0.13 0.10 -0.04 1.79 2.04 1zgaA1 LYS 34 HG2 0.05 -0.09 -0.02 -0.04 1.46 1.37 1zgaA1 LYS 34 HG3 0.06 0.07 -0.02 -0.04 1.46 1.52 1zgaA1 LYS 34 HD2 0.05 -0.05 -0.22 -0.04 1.69 1.43 1zgaA1 LYS 34 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 1zgaA1 LYS 34 HE2 0.05 0.12 0.01 -0.04 2.99 3.13 1zgaA1 LYS 34 HE3 0.07 0.02 0.02 -0.04 2.99 3.05 1zgaA1 SER 35 H 0.09 0.49 -0.26 -0.55 8.46 8.24 1zgaA1 SER 35 HA 0.00 0.02 0.43 -0.75 4.49 4.19 1zgaA1 SER 35 HB2 0.21 0.12 0.13 -0.04 3.95 4.37 1zgaA1 SER 35 HB3 -0.18 -0.06 -0.01 -0.04 3.93 3.63 1zgaA1 ALA 36 H 0.06 0.54 -0.15 -0.55 8.40 8.30 1zgaA1 ALA 36 HA 0.05 -0.01 0.39 -0.75 4.34 4.02 1zgaA1 ALA 36 HB3 0.13 0.03 0.09 -0.04 1.41 1.62 1zgaA1 MET 37 H 0.02 0.51 -0.27 -0.55 8.47 8.18 1zgaA1 MET 37 HA 0.04 -0.02 0.60 -0.75 4.52 4.38 1zgaA1 MET 37 HB2 0.03 -0.07 0.10 -0.04 2.15 2.17 1zgaA1 MET 37 HB3 0.01 0.08 0.08 -0.04 2.03 2.16 1zgaA1 MET 37 HG2 0.03 -0.07 -0.05 -0.04 2.63 2.50 1zgaA1 MET 37 HG3 0.03 0.31 0.10 -0.04 2.56 2.96 1zgaA1 MET 37 HE3 0.05 0.00 -0.07 -0.04 2.10 2.05 1zgaA1 GLU 38 H 0.02 0.52 -0.05 -0.55 8.60 8.54 1zgaA1 GLU 38 HA 0.03 0.05 0.50 -0.75 4.29 4.10 1zgaA1 GLU 38 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 1zgaA1 GLU 38 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 1zgaA1 GLU 38 HG2 0.01 0.31 0.35 -0.04 2.34 2.97 1zgaA1 GLU 38 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 1zgaA1 LEU 39 H 0.00 0.41 -0.30 -0.55 8.37 7.94 1zgaA1 LEU 39 HA -0.02 0.14 0.58 -0.75 4.35 4.29 1zgaA1 LEU 39 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 1zgaA1 LEU 39 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.57 1zgaA1 LEU 39 HG -0.08 0.16 0.03 -0.04 1.64 1.70 1zgaA1 LEU 39 HD13 -0.17 -0.04 -0.08 -0.04 0.93 0.60 1zgaA1 LEU 39 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 1zgaA1 GLY 40 H 0.03 0.26 -0.50 -0.55 8.43 7.66 1zgaA1 GLY 40 HA2 0.04 0.01 0.33 -0.51 4.01 3.89 1zgaA1 GLY 40 HA3 0.03 0.12 0.40 -0.51 4.01 4.05 1zgaA1 ILE 41 H 0.06 0.44 -0.05 -0.55 8.25 8.15 1zgaA1 ILE 41 HA 0.04 0.12 0.32 -0.75 4.18 3.91 1zgaA1 ILE 41 HB 0.21 0.02 0.08 -0.04 1.89 2.15 1zgaA1 ILE 41 HG12 -0.05 0.03 -0.06 -0.04 1.49 1.37 1zgaA1 ILE 41 HG13 0.01 0.05 -0.02 -0.04 1.21 1.21 1zgaA1 ILE 41 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1zgaA1 ILE 41 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.69 1zgaA1 ALA 42 H 0.12 0.17 -0.16 -0.55 8.40 7.99 1zgaA1 ALA 42 HA 0.18 0.06 0.32 -0.75 4.34 4.14 1zgaA1 ALA 42 HB3 0.06 0.04 -0.09 -0.04 1.41 1.39 1zgaA1 ASP 43 H 0.08 0.13 -0.21 -0.55 8.40 7.85 1zgaA1 ASP 43 HA 0.14 0.03 0.40 -0.75 4.63 4.44 1zgaA1 ASP 43 HB2 0.06 0.15 0.12 -0.04 2.71 3.00 1zgaA1 ASP 43 HB3 0.08 0.05 -0.01 -0.04 2.70 2.78 1zgaA1 ALA 44 H 0.08 0.49 -0.29 -0.55 8.40 8.13 1zgaA1 ALA 44 HA 0.07 0.04 0.36 -0.75 4.34 4.05 1zgaA1 ALA 44 HB3 0.03 0.04 0.06 -0.04 1.41 1.51 1zgaA1 ILE 45 H 0.13 0.56 -0.11 -0.55 8.25 8.28 1zgaA1 ILE 45 HA 0.11 0.05 0.43 -0.75 4.18 4.02 1zgaA1 ILE 45 HB 0.19 0.04 0.09 -0.04 1.89 2.17 1zgaA1 ILE 45 HG12 0.09 -0.04 0.00 -0.04 1.49 1.51 1zgaA1 ILE 45 HG13 0.12 0.14 0.03 -0.04 1.21 1.46 1zgaA1 ILE 45 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.87 1zgaA1 ILE 45 HD13 0.29 -0.02 -0.24 -0.04 0.88 0.87 1zgaA1 HIS 46 H 0.22 0.76 -0.02 -0.55 8.41 8.82 1zgaA1 HIS 46 HA 0.07 -0.03 0.35 -0.75 4.63 4.27 1zgaA1 HIS 46 HB2 0.06 -0.05 0.07 -0.04 3.26 3.30 1zgaA1 HIS 46 HB3 0.06 0.01 0.16 -0.04 3.20 3.39 1zgaA1 HIS 46 HD2 0.03 0.00 -0.11 -0.04 6.97 6.85 1zgaA1 HIS 46 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 1zgaA1 ASN 47 H 0.13 0.81 -0.10 -0.55 8.53 8.82 1zgaA1 ASN 47 HA -0.09 -0.01 0.34 -0.75 4.76 4.24 1zgaA1 ASN 47 HB2 0.07 0.11 0.09 -0.04 2.88 3.11 1zgaA1 ASN 47 HB3 0.04 -0.07 0.01 -0.04 2.79 2.73 1zgaA1 ASN 47 HD21 0.08 -0.11 -0.04 -0.04 7.03 6.92 1zgaA1 ASN 47 HD22 0.07 0.01 -0.09 -0.04 7.74 7.68 1zgaA1 HIS 48 H 0.15 0.32 -0.43 -0.55 8.41 7.90 1zgaA1 HIS 48 HA -0.00 -0.04 0.44 -0.75 4.63 4.27 1zgaA1 HIS 48 HB2 0.03 0.11 0.18 -0.04 3.26 3.54 1zgaA1 HIS 48 HB3 0.03 0.10 0.19 -0.04 3.20 3.48 1zgaA1 HIS 48 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 1zgaA1 HIS 48 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 1zgaA1 GLY 49 H 0.05 0.46 -0.11 -0.55 8.43 8.28 1zgaA1 GLY 49 HA2 -0.07 0.03 0.31 -0.51 4.01 3.77 1zgaA1 GLY 49 HA3 -0.09 0.12 0.71 -0.51 4.01 4.24 1zgaA1 LYS 50 H 0.12 0.28 -0.16 -0.55 8.42 8.12 1zgaA1 LYS 50 HA 0.06 0.06 0.49 -0.75 4.32 4.18 1zgaA1 LYS 50 HB2 0.04 -0.04 0.06 -0.04 1.87 1.90 1zgaA1 LYS 50 HB3 0.00 0.11 -0.18 -0.04 1.79 1.68 1zgaA1 LYS 50 HG2 -0.12 0.04 -0.26 -0.04 1.46 1.08 1zgaA1 LYS 50 HG3 0.16 0.09 -0.28 -0.04 1.46 1.39 1zgaA1 LYS 50 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.58 1zgaA1 LYS 50 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 1zgaA1 LYS 50 HE2 -0.08 0.01 -0.06 -0.04 2.99 2.82 1zgaA1 LYS 50 HE3 0.11 0.02 -0.08 -0.04 2.99 3.00 1zgaA1 PRO 51 HA 0.11 0.23 0.30 -0.51 4.44 4.56 1zgaA1 PRO 51 HB2 0.03 -0.05 -0.24 -0.04 2.28 1.97 1zgaA1 PRO 51 HB3 0.05 0.03 -0.20 -0.04 2.02 1.85 1zgaA1 PRO 51 HG2 0.05 0.02 -0.03 -0.04 2.03 2.03 1zgaA1 PRO 51 HG3 0.03 0.03 -0.03 -0.04 2.03 2.02 1zgaA1 PRO 51 HD2 0.05 0.12 0.17 -0.04 3.68 3.99 1zgaA1 PRO 51 HD3 0.06 0.11 0.10 -0.04 3.65 3.87 1zgaA1 MET 52 H 0.10 0.50 0.31 -0.55 8.47 8.83 1zgaA1 MET 52 HA -0.08 0.20 0.97 -0.75 4.52 4.86 1zgaA1 MET 52 HB2 0.00 -0.00 0.14 -0.04 2.15 2.25 1zgaA1 MET 52 HB3 -0.12 -0.03 -0.04 -0.04 2.03 1.79 1zgaA1 MET 52 HG2 -1.06 0.01 -0.01 -0.04 2.63 1.53 1zgaA1 MET 52 HG3 -0.10 0.17 -0.00 -0.04 2.56 2.58 1zgaA1 MET 52 HE3 -0.30 0.01 -0.18 -0.04 2.10 1.59 1zgaA1 THR 53 H -0.04 0.13 0.16 -0.55 8.28 7.97 1zgaA1 THR 53 HA 0.04 0.42 0.76 -0.75 4.39 4.85 1zgaA1 THR 53 HB -0.01 -0.06 0.15 -0.04 4.32 4.36 1zgaA1 THR 53 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.15 1zgaA1 LEU 54 H 0.05 0.26 0.18 -0.55 8.37 8.32 1zgaA1 LEU 54 HA -0.03 0.12 0.33 -0.75 4.35 4.02 1zgaA1 LEU 54 HB2 -0.05 0.04 0.20 -0.04 1.64 1.80 1zgaA1 LEU 54 HB3 -0.06 -0.04 0.10 -0.04 1.64 1.60 1zgaA1 LEU 54 HG -0.21 0.04 0.02 -0.04 1.64 1.44 1zgaA1 LEU 54 HD13 -0.14 0.00 -0.04 -0.04 0.93 0.71 1zgaA1 LEU 54 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.70 1zgaA1 SER 55 H -0.03 0.13 -0.03 -0.55 8.46 7.98 1zgaA1 SER 55 HA -0.04 0.07 0.35 -0.75 4.49 4.13 1zgaA1 SER 55 HB2 -0.02 0.08 -0.01 -0.04 3.95 3.96 1zgaA1 SER 55 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 1zgaA1 GLU 56 H -0.04 0.03 -0.34 -0.55 8.60 7.70 1zgaA1 GLU 56 HA -0.04 0.08 0.40 -0.75 4.29 3.98 1zgaA1 GLU 56 HB2 -0.12 -0.03 0.13 -0.04 2.09 2.03 1zgaA1 GLU 56 HB3 -0.18 0.11 0.03 -0.04 1.99 1.91 1zgaA1 GLU 56 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 1zgaA1 GLU 56 HG3 -0.02 -0.12 0.03 -0.04 2.34 2.18 1zgaA1 LEU 57 H -0.07 0.64 -0.16 -0.55 8.37 8.24 1zgaA1 LEU 57 HA -0.08 0.07 0.39 -0.75 4.35 3.98 1zgaA1 LEU 57 HB2 -0.08 0.02 -0.01 -0.04 1.64 1.53 1zgaA1 LEU 57 HB3 -0.10 0.08 0.11 -0.04 1.64 1.68 1zgaA1 LEU 57 HG -0.11 -0.02 -0.17 -0.04 1.64 1.29 1zgaA1 LEU 57 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 1zgaA1 LEU 57 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.49 1zgaA1 ALA 58 H -0.06 0.70 -0.04 -0.55 8.40 8.46 1zgaA1 ALA 58 HA -0.05 0.00 0.34 -0.75 4.34 3.88 1zgaA1 ALA 58 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.36 1zgaA1 SER 59 H -0.04 0.64 -0.18 -0.55 8.46 8.34 1zgaA1 SER 59 HA -0.02 0.00 0.45 -0.75 4.49 4.17 1zgaA1 SER 59 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 1zgaA1 SER 59 HB3 -0.02 0.11 0.20 -0.04 3.93 4.17 1zgaA1 SER 60 H -0.03 0.54 -0.12 -0.55 8.46 8.30 1zgaA1 SER 60 HA 0.00 0.02 0.42 -0.75 4.49 4.18 1zgaA1 SER 60 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 1zgaA1 SER 60 HB3 -0.03 0.05 0.14 -0.04 3.93 4.06 1zgaA1 LEU 61 H -0.03 0.42 -0.27 -0.55 8.37 7.94 1zgaA1 LEU 61 HA -0.01 0.12 0.57 -0.75 4.35 4.29 1zgaA1 LEU 61 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.55 1zgaA1 LEU 61 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 1zgaA1 LEU 61 HG -0.04 0.21 0.01 -0.04 1.64 1.78 1zgaA1 LEU 61 HD13 -0.07 -0.06 -0.10 -0.04 0.93 0.66 1zgaA1 LEU 61 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.76 1zgaA1 LYS 62 H -0.01 0.23 -0.51 -0.55 8.42 7.57 1zgaA1 LYS 62 HA -0.01 0.02 0.31 -0.75 4.32 3.90 1zgaA1 LYS 62 HB2 0.00 0.21 0.04 -0.04 1.87 2.08 1zgaA1 LYS 62 HB3 0.00 -0.13 0.18 -0.04 1.79 1.80 1zgaA1 LYS 62 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1zgaA1 LYS 62 HG3 0.00 0.16 -0.28 -0.04 1.46 1.30 1zgaA1 LYS 62 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1zgaA1 LYS 62 HD3 0.01 -0.09 -0.00 -0.04 1.68 1.55 1zgaA1 LYS 62 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1zgaA1 LYS 62 HE3 0.01 0.11 -0.02 -0.04 2.99 3.05 1zgaA1 LEU 63 H -0.02 0.45 0.01 -0.55 8.37 8.27 1zgaA1 LEU 63 HA 0.01 0.10 0.53 -0.75 4.35 4.25 1zgaA1 LEU 63 HB2 -0.02 -0.07 -0.06 -0.04 1.64 1.45 1zgaA1 LEU 63 HB3 -0.00 -0.07 -0.08 -0.04 1.64 1.44 1zgaA1 LEU 63 HG -0.03 0.09 -0.07 -0.04 1.64 1.58 1zgaA1 LEU 63 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.71 1zgaA1 LEU 63 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.71 1zgaA1 HIS 64 H 0.11 0.10 0.15 -0.55 8.41 8.23 1zgaA1 HIS 64 HA -0.01 0.19 0.51 -0.75 4.63 4.56 1zgaA1 HIS 64 HB2 -0.01 0.12 0.13 -0.04 3.26 3.47 1zgaA1 HIS 64 HB3 -0.01 -0.09 0.13 -0.04 3.20 3.18 1zgaA1 HIS 64 HD2 -0.01 0.07 0.05 -0.04 6.97 7.04 1zgaA1 HIS 64 HE1 -0.00 0.03 0.02 -0.04 7.75 7.75 1zgaA1 PRO 65 HA -0.07 0.08 0.37 -0.51 4.44 4.31 1zgaA1 PRO 65 HB2 -0.21 0.00 0.07 -0.04 2.28 2.10 1zgaA1 PRO 65 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 1zgaA1 PRO 65 HG2 -0.24 0.06 0.09 -0.04 2.03 1.90 1zgaA1 PRO 65 HG3 -0.16 0.09 0.09 -0.04 2.03 2.02 1zgaA1 PRO 65 HD2 -1.32 0.07 0.21 -0.04 3.68 2.60 1zgaA1 PRO 65 HD3 -0.34 0.24 0.25 -0.04 3.65 3.76 1zgaA1 SER 66 H 0.38 0.14 -0.29 -0.55 8.46 8.15 1zgaA1 SER 66 HA 0.08 0.09 0.41 -0.75 4.49 4.32 1zgaA1 SER 66 HB2 0.08 0.03 0.09 -0.04 3.95 4.11 1zgaA1 SER 66 HB3 0.24 0.02 0.07 -0.04 3.93 4.22 1zgaA1 LYS 67 H 0.13 0.60 -0.38 -0.55 8.42 8.21 1zgaA1 LYS 67 HA 0.02 0.13 0.70 -0.75 4.32 4.42 1zgaA1 LYS 67 HB2 0.03 0.11 0.04 -0.04 1.87 2.00 1zgaA1 LYS 67 HB3 -0.02 -0.00 0.12 -0.04 1.79 1.84 1zgaA1 LYS 67 HG2 0.07 -0.09 -0.03 -0.04 1.46 1.37 1zgaA1 LYS 67 HG3 0.01 0.05 0.04 -0.04 1.46 1.51 1zgaA1 LYS 67 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 1zgaA1 LYS 67 HD3 0.00 0.01 -0.21 -0.04 1.68 1.44 1zgaA1 LYS 67 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.78 1zgaA1 LYS 67 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.93 1zgaA1 VAL 68 H 0.02 0.47 -0.31 -0.55 8.24 7.88 1zgaA1 VAL 68 HA -0.01 0.09 0.42 -0.75 4.13 3.87 1zgaA1 VAL 68 HB 0.01 0.13 0.13 -0.04 2.12 2.35 1zgaA1 VAL 68 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1zgaA1 VAL 68 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1zgaA1 ASN 69 H 0.04 0.27 -0.12 -0.55 8.53 8.18 1zgaA1 ASN 69 HA 0.12 0.05 0.38 -0.75 4.76 4.57 1zgaA1 ASN 69 HB2 0.06 0.02 0.08 -0.04 2.88 2.99 1zgaA1 ASN 69 HB3 0.05 0.03 0.09 -0.04 2.79 2.93 1zgaA1 ASN 69 HD21 0.03 0.05 0.04 -0.04 7.03 7.11 1zgaA1 ASN 69 HD22 0.04 0.01 0.06 -0.04 7.74 7.81 1zgaA1 ILE 70 H 0.04 0.15 -0.54 -0.55 8.25 7.35 1zgaA1 ILE 70 HA 0.11 0.05 0.42 -0.75 4.18 4.01 1zgaA1 ILE 70 HB -0.02 0.21 0.11 -0.04 1.89 2.14 1zgaA1 ILE 70 HG12 0.06 -0.01 0.01 -0.04 1.49 1.51 1zgaA1 ILE 70 HG13 0.03 -0.02 0.04 -0.04 1.21 1.23 1zgaA1 ILE 70 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1zgaA1 ILE 70 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1zgaA1 LEU 71 H -0.00 0.47 -0.12 -0.55 8.37 8.17 1zgaA1 LEU 71 HA -0.08 0.02 0.35 -0.75 4.35 3.88 1zgaA1 LEU 71 HB2 -0.06 0.11 0.17 -0.04 1.64 1.82 1zgaA1 LEU 71 HB3 -0.04 0.07 0.10 -0.04 1.64 1.73 1zgaA1 LEU 71 HG -0.11 0.05 -0.04 -0.04 1.64 1.50 1zgaA1 LEU 71 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1zgaA1 LEU 71 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 1zgaA1 HIS 72 H 0.12 0.52 -0.24 -0.55 8.41 8.27 1zgaA1 HIS 72 HA -0.06 -0.02 0.32 -0.75 4.63 4.12 1zgaA1 HIS 72 HB2 0.00 0.00 0.09 -0.04 3.26 3.32 1zgaA1 HIS 72 HB3 0.02 0.18 0.15 -0.04 3.20 3.50 1zgaA1 HIS 72 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.93 1zgaA1 HIS 72 HE1 0.08 0.00 -0.03 -0.04 7.75 7.77 1zgaA1 ARG 73 H 0.10 0.56 -0.14 -0.55 8.46 8.42 1zgaA1 ARG 73 HA -0.11 -0.01 0.40 -0.75 4.34 3.87 1zgaA1 ARG 73 HB2 0.14 0.13 0.20 -0.04 1.90 2.32 1zgaA1 ARG 73 HB3 -0.06 -0.05 0.01 -0.04 1.80 1.67 1zgaA1 ARG 73 HG2 -0.03 0.20 0.14 -0.04 1.67 1.93 1zgaA1 ARG 73 HG3 0.01 -0.05 0.01 -0.04 1.67 1.61 1zgaA1 ARG 73 HD2 -0.10 -0.02 0.02 -0.04 3.22 3.08 1zgaA1 ARG 73 HD3 -0.15 -0.03 0.00 -0.04 3.22 3.00 1zgaA1 PHE 74 H 0.39 0.61 -0.07 -0.55 8.34 8.72 1zgaA1 PHE 74 HA -0.04 -0.01 0.41 -0.75 4.62 4.23 1zgaA1 PHE 74 HB2 -0.06 0.13 0.13 -0.04 3.15 3.31 1zgaA1 PHE 74 HB3 -0.05 -0.02 -0.02 -0.04 3.06 2.93 1zgaA1 PHE 74 HD2 -0.03 0.13 0.07 -0.04 7.28 7.41 1zgaA1 PHE 74 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 1zgaA1 PHE 74 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.22 1zgaA1 LEU 75 H 0.05 0.64 -0.22 -0.55 8.37 8.29 1zgaA1 LEU 75 HA -0.18 -0.03 0.32 -0.75 4.35 3.71 1zgaA1 LEU 75 HB2 -0.15 0.21 0.17 -0.04 1.64 1.83 1zgaA1 LEU 75 HB3 -0.25 -0.04 -0.08 -0.04 1.64 1.22 1zgaA1 LEU 75 HG -1.30 -0.05 -0.07 -0.04 1.64 0.18 1zgaA1 LEU 75 HD13 -0.50 0.01 -0.07 -0.04 0.93 0.33 1zgaA1 LEU 75 HD23 -0.76 -0.01 -0.15 -0.04 0.89 -0.07 1zgaA1 ARG 76 H 0.07 0.62 -0.12 -0.55 8.46 8.47 1zgaA1 ARG 76 HA 0.16 -0.02 0.36 -0.75 4.34 4.09 1zgaA1 ARG 76 HB2 0.00 0.01 0.11 -0.04 1.90 1.99 1zgaA1 ARG 76 HB3 -0.04 0.13 0.17 -0.04 1.80 2.03 1zgaA1 ARG 76 HG2 -0.00 -0.00 -0.17 -0.04 1.67 1.45 1zgaA1 ARG 76 HG3 0.06 -0.04 0.03 -0.04 1.67 1.68 1zgaA1 ARG 76 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1zgaA1 ARG 76 HD3 -0.08 -0.02 -0.01 -0.04 3.22 3.07 1zgaA1 LEU 77 H -0.01 0.52 -0.11 -0.55 8.37 8.21 1zgaA1 LEU 77 HA 0.01 0.03 0.46 -0.75 4.35 4.09 1zgaA1 LEU 77 HB2 -0.13 -0.02 0.08 -0.04 1.64 1.53 1zgaA1 LEU 77 HB3 -0.11 0.12 0.15 -0.04 1.64 1.76 1zgaA1 LEU 77 HG -0.03 0.01 -0.29 -0.04 1.64 1.29 1zgaA1 LEU 77 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.84 1zgaA1 LEU 77 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.54 1zgaA1 LEU 78 H 0.11 0.74 -0.05 -0.55 8.37 8.61 1zgaA1 LEU 78 HA 0.22 0.03 0.37 -0.75 4.35 4.22 1zgaA1 LEU 78 HB2 0.29 0.07 0.05 -0.04 1.64 2.00 1zgaA1 LEU 78 HB3 0.54 -0.08 -0.08 -0.04 1.64 1.98 1zgaA1 LEU 78 HG 0.10 0.11 0.01 -0.04 1.64 1.81 1zgaA1 LEU 78 HD13 0.22 0.01 -0.12 -0.04 0.93 1.00 1zgaA1 LEU 78 HD23 -0.07 -0.03 -0.24 -0.04 0.89 0.51 1zgaA1 THR 79 H 0.25 0.76 -0.20 -0.55 8.28 8.54 1zgaA1 THR 79 HA 0.36 -0.05 0.43 -0.75 4.39 4.37 1zgaA1 THR 79 HB 0.23 0.13 0.14 -0.04 4.32 4.77 1zgaA1 THR 79 HG23 0.17 0.00 -0.17 -0.04 1.22 1.18 1zgaA1 HIS 80 H 0.24 0.51 -0.14 -0.55 8.41 8.47 1zgaA1 HIS 80 HA 0.06 0.01 0.45 -0.75 4.63 4.39 1zgaA1 HIS 80 HB2 0.04 0.01 0.16 -0.04 3.26 3.42 1zgaA1 HIS 80 HB3 0.04 0.13 0.17 -0.04 3.20 3.50 1zgaA1 HIS 80 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 1zgaA1 HIS 80 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 1zgaA1 ASN 81 H 0.22 0.35 -0.39 -0.55 8.53 8.17 1zgaA1 ASN 81 HA 0.08 0.07 0.58 -0.75 4.76 4.73 1zgaA1 ASN 81 HB2 0.32 0.03 0.12 -0.04 2.88 3.32 1zgaA1 ASN 81 HB3 0.33 -0.07 0.15 -0.04 2.79 3.16 1zgaA1 ASN 81 HD21 0.05 -0.07 -0.01 -0.04 7.03 6.97 1zgaA1 ASN 81 HD22 0.11 -0.01 -0.01 -0.04 7.74 7.79 1zgaA1 GLY 82 H 0.06 0.45 -0.64 -0.55 8.43 7.75 1zgaA1 GLY 82 HA2 -0.04 0.10 0.33 -0.51 4.01 3.89 1zgaA1 GLY 82 HA3 -0.16 0.02 0.44 -0.51 4.01 3.81 1zgaA1 PHE 83 H 0.25 0.63 -0.02 -0.55 8.34 8.65 1zgaA1 PHE 83 HA -0.20 0.06 0.78 -0.75 4.62 4.50 1zgaA1 PHE 83 HB2 -0.04 0.06 -0.03 -0.04 3.15 3.10 1zgaA1 PHE 83 HB3 -0.50 -0.09 0.05 -0.04 3.06 2.48 1zgaA1 PHE 83 HD2 -0.06 -0.02 -0.14 -0.04 7.28 7.02 1zgaA1 PHE 83 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 1zgaA1 PHE 83 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.20 1zgaA1 PHE 84 H 0.17 0.30 -0.07 -0.55 8.34 8.19 1zgaA1 PHE 84 HA 0.13 0.26 0.61 -0.75 4.62 4.86 1zgaA1 PHE 84 HB2 0.22 -0.08 -0.15 -0.04 3.15 3.10 1zgaA1 PHE 84 HB3 0.26 -0.00 -0.01 -0.04 3.06 3.27 1zgaA1 PHE 84 HD2 0.15 -0.01 -0.35 -0.04 7.28 7.03 1zgaA1 PHE 84 HE2 0.06 -0.03 -0.18 -0.04 7.38 7.19 1zgaA1 PHE 84 HZ 0.03 -0.08 -0.11 -0.04 7.32 7.12 1zgaA1 ALA 85 H 0.25 0.50 0.22 -0.55 8.40 8.82 1zgaA1 ALA 85 HA 0.10 0.16 0.92 -0.75 4.34 4.76 1zgaA1 ALA 85 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 1zgaA1 LYS 86 H 0.04 0.15 0.14 -0.55 8.42 8.19 1zgaA1 LYS 86 HA -0.18 0.22 0.77 -0.75 4.32 4.38 1zgaA1 LYS 86 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 1zgaA1 LYS 86 HB3 -0.08 -0.00 -0.04 -0.04 1.79 1.62 1zgaA1 LYS 86 HG2 -0.28 -0.01 -0.06 -0.04 1.46 1.08 1zgaA1 LYS 86 HG3 0.05 -0.01 -0.12 -0.04 1.46 1.34 1zgaA1 LYS 86 HD2 0.06 0.03 -0.03 -0.04 1.69 1.70 1zgaA1 LYS 86 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1zgaA1 LYS 86 HE2 0.15 -0.04 -0.07 -0.04 2.99 2.99 1zgaA1 LYS 86 HE3 0.24 0.03 -0.09 -0.04 2.99 3.12 1zgaA1 THR 87 H -0.16 0.40 0.42 -0.55 8.28 8.39 1zgaA1 THR 87 HA -0.03 0.12 0.74 -0.75 4.39 4.46 1zgaA1 THR 87 HB -0.04 0.08 -0.03 -0.04 4.32 4.29 1zgaA1 THR 87 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 1zgaA1 ILE 88 H -0.03 0.19 0.14 -0.55 8.25 8.01 1zgaA1 ILE 88 HA -0.05 0.25 0.95 -0.75 4.18 4.57 1zgaA1 ILE 88 HB -0.02 -0.01 0.11 -0.04 1.89 1.94 1zgaA1 ILE 88 HG12 -0.03 -0.06 -0.21 -0.04 1.49 1.15 1zgaA1 ILE 88 HG13 -0.02 0.01 -0.07 -0.04 1.21 1.09 1zgaA1 ILE 88 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 1zgaA1 ILE 88 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 1zgaA1 VAL 89 H -0.03 0.83 0.28 -0.55 8.24 8.77 1zgaA1 VAL 89 HA -0.01 0.13 0.90 -0.75 4.13 4.40 1zgaA1 VAL 89 HB -0.01 -0.03 -0.07 -0.04 2.12 1.97 1zgaA1 VAL 89 HG13 0.01 0.07 -0.05 -0.04 0.97 0.95 1zgaA1 VAL 89 HG23 -0.01 0.01 -0.34 -0.04 0.95 0.57 1zgaA1 LYS 90 H -0.00 0.11 0.13 -0.55 8.42 8.11 1zgaA1 LYS 90 HA -0.01 0.05 0.61 -0.75 4.32 4.22 1zgaA1 LYS 90 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.96 1zgaA1 LYS 90 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 1zgaA1 LYS 90 HG2 -0.00 0.00 -0.00 -0.04 1.46 1.41 1zgaA1 LYS 90 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.42 1zgaA1 LYS 90 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1zgaA1 LYS 90 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1zgaA1 LYS 90 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1zgaA1 LYS 90 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1zgaA1 GLY 91 H -0.01 0.97 0.18 -0.55 8.43 9.03 1zgaA1 GLY 91 HA2 -0.00 0.03 0.14 -0.51 4.01 3.66 1zgaA1 GLY 91 HA3 -0.00 -0.07 0.02 -0.51 4.01 3.45 1zgaA1 LYS 92 H -0.00 0.20 -0.06 -0.55 8.42 8.01 1zgaA1 LYS 92 HA 0.00 0.17 0.91 -0.75 4.32 4.65 1zgaA1 LYS 92 HB2 0.00 -0.00 0.11 -0.04 1.87 1.93 1zgaA1 LYS 92 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 1zgaA1 LYS 92 HG2 0.01 0.10 -0.13 -0.04 1.46 1.40 1zgaA1 LYS 92 HG3 0.01 -0.08 -0.28 -0.04 1.46 1.07 1zgaA1 LYS 92 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1zgaA1 LYS 92 HD3 0.01 0.02 -0.04 -0.04 1.68 1.64 1zgaA1 LYS 92 HE2 0.03 0.07 -0.06 -0.04 2.99 2.99 1zgaA1 LYS 92 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.85 1zgaA1 GLU 93 H 0.00 0.16 0.03 -0.55 8.60 8.24 1zgaA1 GLU 93 HA 0.00 0.02 0.30 -0.75 4.29 3.86 1zgaA1 GLU 93 HB2 -0.00 0.36 0.29 -0.04 2.09 2.70 1zgaA1 GLU 93 HB3 -0.00 -0.04 0.23 -0.04 1.99 2.15 1zgaA1 GLU 93 HG2 0.00 -0.04 -0.30 -0.04 2.34 1.96 1zgaA1 GLU 93 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 1zgaA1 GLY 94 H -0.00 0.11 -0.12 -0.55 8.43 7.87 1zgaA1 GLY 94 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 1zgaA1 GLY 94 HA3 -0.00 0.10 0.36 -0.51 4.01 3.96 1zgaA1 ASP 95 H -0.00 0.63 0.22 -0.55 8.40 8.70 1zgaA1 ASP 95 HA -0.00 -0.03 0.53 -0.75 4.63 4.38 1zgaA1 ASP 95 HB2 -0.00 0.09 0.21 -0.04 2.71 2.96 1zgaA1 ASP 95 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67 1zgaA1 GLU 96 H -0.00 0.06 0.26 -0.55 8.60 8.36 1zgaA1 GLU 96 HA -0.00 0.03 0.27 -0.75 4.29 3.83 1zgaA1 GLU 96 HB2 -0.00 -0.01 -0.55 -0.04 2.09 1.49 1zgaA1 GLU 96 HB3 -0.01 -0.07 -0.10 -0.04 1.99 1.77 1zgaA1 GLU 96 HG2 -0.01 -0.08 0.10 -0.04 2.34 2.31 1zgaA1 GLU 96 HG3 -0.00 0.20 0.24 -0.04 2.34 2.74 1zgaA1 GLU 97 H -0.00 0.24 0.17 -0.55 8.60 8.47 1zgaA1 GLU 97 HA -0.00 0.06 0.39 -0.75 4.29 3.99 1zgaA1 GLU 97 HB2 -0.00 0.27 -0.05 -0.04 2.09 2.26 1zgaA1 GLU 97 HB3 -0.00 -0.05 0.26 -0.04 1.99 2.15 1zgaA1 GLU 97 HG2 -0.00 -0.11 -0.05 -0.04 2.34 2.14 1zgaA1 GLU 97 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1zgaA1 GLU 98 H -0.01 0.20 0.28 -0.55 8.60 8.52 1zgaA1 GLU 98 HA -0.01 0.16 0.95 -0.75 4.29 4.64 1zgaA1 GLU 98 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1zgaA1 GLU 98 HB3 -0.01 0.03 -0.10 -0.04 1.99 1.86 1zgaA1 GLU 98 HG2 -0.01 0.04 -0.18 -0.04 2.34 2.15 1zgaA1 GLU 98 HG3 -0.01 -0.12 -0.22 -0.04 2.34 1.96 1zgaA1 GLU 99 H -0.02 0.90 0.29 -0.55 8.60 9.22 1zgaA1 GLU 99 HA -0.03 0.14 1.02 -0.75 4.29 4.66 1zgaA1 GLU 99 HB2 -0.02 0.11 -0.01 -0.04 2.09 2.13 1zgaA1 GLU 99 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.95 1zgaA1 GLU 99 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1zgaA1 GLU 99 HG3 -0.01 0.04 -0.32 -0.04 2.34 2.00 1zgaA1 ILE 100 H -0.07 0.07 0.20 -0.55 8.25 7.90 1zgaA1 ILE 100 HA -0.13 0.27 0.69 -0.75 4.18 4.25 1zgaA1 ILE 100 HB -0.17 -0.11 0.13 -0.04 1.89 1.70 1zgaA1 ILE 100 HG12 -0.08 0.05 -0.02 -0.04 1.49 1.41 1zgaA1 ILE 100 HG13 -0.06 -0.05 0.05 -0.04 1.21 1.11 1zgaA1 ILE 100 HG23 -0.52 0.01 -0.11 -0.04 0.93 0.26 1zgaA1 ILE 100 HD13 0.01 0.00 -0.00 -0.04 0.88 0.84 1zgaA1 ALA 101 H -0.21 0.67 0.40 -0.55 8.40 8.72 1zgaA1 ALA 101 HA -0.10 0.19 0.57 -0.75 4.34 4.25 1zgaA1 ALA 101 HB3 -0.03 -0.02 -0.33 -0.04 1.41 0.99 1zgaA1 TYR 102 H 0.14 0.91 0.30 -0.55 8.29 9.10 1zgaA1 TYR 102 HA 0.07 0.31 1.01 -0.75 4.56 5.19 1zgaA1 TYR 102 HB2 -0.05 -0.00 0.10 -0.04 3.06 3.07 1zgaA1 TYR 102 HB3 0.01 0.03 -0.04 -0.04 2.98 2.94 1zgaA1 TYR 102 HD2 -0.05 0.14 -0.11 -0.04 7.15 7.09 1zgaA1 TYR 102 HE2 -0.05 -0.06 -0.15 -0.04 6.85 6.55 1zgaA1 SER 103 H 0.20 0.49 0.35 -0.55 8.46 8.95 1zgaA1 SER 103 HA 0.17 0.14 0.84 -0.75 4.49 4.89 1zgaA1 SER 103 HB2 0.09 0.01 0.07 -0.04 3.95 4.08 1zgaA1 SER 103 HB3 0.09 0.11 0.04 -0.04 3.93 4.13 1zgaA1 LEU 104 H 0.14 0.13 0.06 -0.55 8.37 8.15 1zgaA1 LEU 104 HA 0.05 0.17 0.55 -0.75 4.35 4.37 1zgaA1 LEU 104 HB2 0.08 0.02 -0.04 -0.04 1.64 1.66 1zgaA1 LEU 104 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 1zgaA1 LEU 104 HG 0.17 -0.02 -0.07 -0.04 1.64 1.67 1zgaA1 LEU 104 HD13 0.13 0.05 -0.06 -0.04 0.93 1.00 1zgaA1 LEU 104 HD23 0.16 0.01 -0.10 -0.04 0.89 0.92 1zgaA1 THR 105 H -0.09 0.15 0.12 -0.55 8.28 7.91 1zgaA1 THR 105 HA -0.02 0.23 0.70 -0.75 4.39 4.55 1zgaA1 THR 105 HB -0.08 0.05 0.07 -0.04 4.32 4.32 1zgaA1 THR 105 HG23 -0.02 0.02 -0.51 -0.04 1.22 0.67 1zgaA1 PRO 106 HA -0.03 0.04 0.36 -0.51 4.44 4.31 1zgaA1 PRO 106 HB2 -0.06 0.06 0.09 -0.04 2.28 2.33 1zgaA1 PRO 106 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 1zgaA1 PRO 106 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 1zgaA1 PRO 106 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1zgaA1 PRO 106 HD2 -0.06 0.16 0.18 -0.04 3.68 3.92 1zgaA1 PRO 106 HD3 -0.03 0.14 0.17 -0.04 3.65 3.89 1zgaA1 PRO 107 HA -0.04 0.06 0.41 -0.51 4.44 4.36 1zgaA1 PRO 107 HB2 -0.51 0.03 0.04 -0.04 2.28 1.80 1zgaA1 PRO 107 HB3 -0.39 0.02 0.03 -0.04 2.02 1.63 1zgaA1 PRO 107 HG2 -0.37 0.19 0.05 -0.04 2.03 1.86 1zgaA1 PRO 107 HG3 -0.19 0.00 0.04 -0.04 2.03 1.84 1zgaA1 PRO 107 HD2 -0.17 0.10 -0.11 -0.04 3.68 3.45 1zgaA1 PRO 107 HD3 -0.12 0.09 0.10 -0.04 3.65 3.69 1zgaA1 SER 108 H -0.09 0.20 -0.09 -0.55 8.46 7.94 1zgaA1 SER 108 HA 0.09 0.07 0.49 -0.75 4.49 4.38 1zgaA1 SER 108 HB2 -0.17 -0.10 0.10 -0.04 3.95 3.75 1zgaA1 SER 108 HB3 -0.22 0.11 0.20 -0.04 3.93 3.98 1zgaA1 LYS 109 H -0.02 0.56 -0.28 -0.55 8.42 8.13 1zgaA1 LYS 109 HA -0.02 0.01 0.43 -0.75 4.32 3.99 1zgaA1 LYS 109 HB2 -0.01 0.19 0.05 -0.04 1.87 2.06 1zgaA1 LYS 109 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.71 1zgaA1 LYS 109 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.35 1zgaA1 LYS 109 HG3 0.00 -0.01 -0.19 -0.04 1.46 1.22 1zgaA1 LYS 109 HD2 -0.00 -0.03 -0.28 -0.04 1.69 1.33 1zgaA1 LYS 109 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 1zgaA1 LYS 109 HE2 0.05 0.01 -0.15 -0.04 2.99 2.86 1zgaA1 LYS 109 HE3 0.03 -0.04 -0.43 -0.04 2.99 2.52 1zgaA1 LEU 110 H 0.01 0.40 -0.54 -0.55 8.37 7.70 1zgaA1 LEU 110 HA 0.00 0.11 0.39 -0.75 4.35 4.09 1zgaA1 LEU 110 HB2 0.05 0.20 0.10 -0.04 1.64 1.95 1zgaA1 LEU 110 HB3 0.04 -0.08 0.17 -0.04 1.64 1.73 1zgaA1 LEU 110 HG 0.01 0.20 0.09 -0.04 1.64 1.90 1zgaA1 LEU 110 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 1zgaA1 LEU 110 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1zgaA1 LEU 111 H 0.02 0.48 -0.65 -0.55 8.37 7.68 1zgaA1 LEU 111 HA 0.03 0.01 0.72 -0.75 4.35 4.35 1zgaA1 LEU 111 HB2 0.03 0.25 0.11 -0.04 1.64 2.00 1zgaA1 LEU 111 HB3 0.04 -0.11 0.12 -0.04 1.64 1.65 1zgaA1 LEU 111 HG 0.06 0.06 -0.11 -0.04 1.64 1.62 1zgaA1 LEU 111 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1zgaA1 LEU 111 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1zgaA1 ILE 112 H -0.03 0.37 -0.34 -0.55 8.25 7.71 1zgaA1 ILE 112 HA -0.02 -0.08 0.45 -0.75 4.18 3.78 1zgaA1 ILE 112 HB -0.15 0.09 0.11 -0.04 1.89 1.89 1zgaA1 ILE 112 HG12 -0.08 -0.03 -0.16 -0.04 1.49 1.18 1zgaA1 ILE 112 HG13 -0.05 -0.05 0.04 -0.04 1.21 1.10 1zgaA1 ILE 112 HG23 -0.35 0.05 -0.13 -0.04 0.93 0.46 1zgaA1 ILE 112 HD13 -0.34 0.01 0.01 -0.04 0.88 0.52 1zgaA1 SER 113 H 0.01 0.07 0.19 -0.55 8.46 8.18 1zgaA1 SER 113 HA 0.01 0.01 0.38 -0.75 4.49 4.13 1zgaA1 SER 113 HB2 0.02 -0.05 0.12 -0.04 3.95 4.01 1zgaA1 SER 113 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 1zgaA1 GLY 114 H 0.01 0.08 0.15 -0.55 8.43 8.13 1zgaA1 GLY 114 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 1zgaA1 GLY 114 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 1zgaA1 LYS 115 H 0.00 0.11 -0.10 -0.55 8.42 7.88 1zgaA1 LYS 115 HA -0.00 0.25 0.83 -0.75 4.32 4.65 1zgaA1 LYS 115 HB2 -0.03 0.17 -0.07 -0.04 1.87 1.90 1zgaA1 LYS 115 HB3 -0.02 -0.15 0.01 -0.04 1.79 1.59 1zgaA1 LYS 115 HG2 -0.01 0.05 0.03 -0.04 1.46 1.48 1zgaA1 LYS 115 HG3 -0.04 0.14 -0.40 -0.04 1.46 1.13 1zgaA1 LYS 115 HD2 -0.13 0.03 -0.07 -0.04 1.69 1.48 1zgaA1 LYS 115 HD3 -0.05 -0.07 -0.03 -0.04 1.68 1.50 1zgaA1 LYS 115 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1zgaA1 LYS 115 HE3 -0.09 0.03 -0.06 -0.04 2.99 2.82 1zgaA1 PRO 116 HA 0.01 0.08 0.39 -0.51 4.44 4.40 1zgaA1 PRO 116 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 1zgaA1 PRO 116 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1zgaA1 PRO 116 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 1zgaA1 PRO 116 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1zgaA1 PRO 116 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 1zgaA1 PRO 116 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 1zgaA1 THR 117 H -0.01 0.05 -0.51 -0.55 8.28 7.27 1zgaA1 THR 117 HA 0.01 0.18 0.71 -0.75 4.39 4.54 1zgaA1 THR 117 HB 0.00 -0.01 0.06 -0.04 4.32 4.32 1zgaA1 THR 117 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.09 1zgaA1 CYS 118 H 0.01 0.42 -0.21 -0.55 8.50 8.17 1zgaA1 CYS 118 HA 0.01 0.31 0.41 -0.75 4.58 4.56 1zgaA1 CYS 118 HB2 0.00 0.15 0.10 -0.04 2.97 3.19 1zgaA1 CYS 118 HB3 0.02 -0.01 0.17 -0.04 2.97 3.10 1zgaA1 LEU 119 H 0.03 0.70 0.37 -0.55 8.37 8.93 1zgaA1 LEU 119 HA 0.04 0.15 0.71 -0.75 4.35 4.50 1zgaA1 LEU 119 HB2 0.06 0.05 0.08 -0.04 1.64 1.78 1zgaA1 LEU 119 HB3 0.07 -0.11 0.15 -0.04 1.64 1.71 1zgaA1 LEU 119 HG 0.04 0.34 0.06 -0.04 1.64 2.04 1zgaA1 LEU 119 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 1zgaA1 LEU 119 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.78 1zgaA1 SER 120 H 0.03 0.19 -0.27 -0.55 8.46 7.87 1zgaA1 SER 120 HA 0.04 0.07 0.37 -0.75 4.49 4.21 1zgaA1 SER 120 HB2 0.03 -0.02 0.04 -0.04 3.95 3.97 1zgaA1 SER 120 HB3 0.04 0.03 -0.07 -0.04 3.93 3.89 1zgaA1 SER 121 H 0.03 0.21 -0.17 -0.55 8.46 7.99 1zgaA1 SER 121 HA 0.04 0.05 0.32 -0.75 4.49 4.15 1zgaA1 SER 121 HB2 0.02 0.01 -0.19 -0.04 3.95 3.75 1zgaA1 SER 121 HB3 0.03 0.02 -0.01 -0.04 3.93 3.93 1zgaA1 ILE 122 H 0.05 0.24 -0.51 -0.55 8.25 7.47 1zgaA1 ILE 122 HA 0.05 0.04 0.53 -0.75 4.18 4.05 1zgaA1 ILE 122 HB 0.07 0.18 0.11 -0.04 1.89 2.20 1zgaA1 ILE 122 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 1zgaA1 ILE 122 HG13 0.04 -0.06 -0.01 -0.04 1.21 1.14 1zgaA1 ILE 122 HG23 0.11 -0.01 -0.11 -0.04 0.93 0.88 1zgaA1 ILE 122 HD13 0.06 0.01 -0.03 -0.04 0.88 0.88 1zgaA1 VAL 123 H 0.06 0.47 -0.02 -0.55 8.24 8.20 1zgaA1 VAL 123 HA 0.07 0.03 0.40 -0.75 4.13 3.88 1zgaA1 VAL 123 HB 0.05 0.09 0.16 -0.04 2.12 2.37 1zgaA1 VAL 123 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1zgaA1 VAL 123 HG23 0.06 0.05 -0.05 -0.04 0.95 0.97 1zgaA1 LYS 124 H 0.06 0.67 -0.06 -0.55 8.42 8.53 1zgaA1 LYS 124 HA 0.09 0.04 0.29 -0.75 4.32 3.98 1zgaA1 LYS 124 HB2 0.06 -0.00 0.01 -0.04 1.87 1.90 1zgaA1 LYS 124 HB3 0.06 0.05 0.07 -0.04 1.79 1.93 1zgaA1 LYS 124 HG2 0.09 -0.01 -0.32 -0.04 1.46 1.18 1zgaA1 LYS 124 HG3 0.11 -0.01 -0.03 -0.04 1.46 1.48 1zgaA1 LYS 124 HD2 0.05 0.01 -0.05 -0.04 1.69 1.67 1zgaA1 LYS 124 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1zgaA1 LYS 124 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1zgaA1 LYS 124 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1zgaA1 GLY 125 H 0.08 0.45 -0.30 -0.55 8.43 8.11 1zgaA1 GLY 125 HA2 0.12 -0.02 0.40 -0.51 4.01 4.01 1zgaA1 GLY 125 HA3 0.10 0.06 0.27 -0.51 4.01 3.93 1zgaA1 ALA 126 H 0.09 0.69 -0.07 -0.55 8.40 8.57 1zgaA1 ALA 126 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 1zgaA1 ALA 126 HB3 0.08 -0.01 0.09 -0.04 1.41 1.54 1zgaA1 LEU 127 H 0.10 0.45 -0.41 -0.55 8.37 7.96 1zgaA1 LEU 127 HA 0.07 0.15 0.79 -0.75 4.35 4.61 1zgaA1 LEU 127 HB2 0.07 0.09 0.03 -0.04 1.64 1.79 1zgaA1 LEU 127 HB3 0.06 -0.09 0.10 -0.04 1.64 1.67 1zgaA1 LEU 127 HG 0.06 0.04 -0.10 -0.04 1.64 1.60 1zgaA1 LEU 127 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.83 1zgaA1 LEU 127 HD23 0.05 0.01 -0.16 -0.04 0.89 0.75 1zgaA1 HIS 128 H 0.20 0.36 -0.43 -0.55 8.41 8.00 1zgaA1 HIS 128 HA 0.08 0.13 0.55 -0.75 4.63 4.63 1zgaA1 HIS 128 HB2 0.11 0.26 0.20 -0.04 3.26 3.78 1zgaA1 HIS 128 HB3 0.12 0.01 0.12 -0.04 3.20 3.41 1zgaA1 HIS 128 HD2 0.08 0.08 0.06 -0.04 6.97 7.14 1zgaA1 HIS 128 HE1 0.18 0.02 0.03 -0.04 7.75 7.93 1zgaA1 PRO 129 HA -0.07 0.04 0.47 -0.51 4.44 4.36 1zgaA1 PRO 129 HB2 -0.24 0.02 0.08 -0.04 2.28 2.10 1zgaA1 PRO 129 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 1zgaA1 PRO 129 HG2 -0.22 0.06 0.11 -0.04 2.03 1.93 1zgaA1 PRO 129 HG3 -0.14 0.08 0.12 -0.04 2.03 2.06 1zgaA1 PRO 129 HD2 -1.83 0.08 0.23 -0.04 3.68 2.12 1zgaA1 PRO 129 HD3 -0.27 0.24 0.27 -0.04 3.65 3.85 1zgaA1 SER 130 H 0.07 0.16 -0.26 -0.55 8.46 7.89 1zgaA1 SER 130 HA 0.12 0.06 0.35 -0.75 4.49 4.27 1zgaA1 SER 130 HB2 0.35 0.02 0.06 -0.04 3.95 4.33 1zgaA1 SER 130 HB3 0.56 -0.01 0.05 -0.04 3.93 4.49 1zgaA1 SER 131 H 0.12 0.57 -0.56 -0.55 8.46 8.04 1zgaA1 SER 131 HA -0.07 0.09 0.79 -0.75 4.49 4.54 1zgaA1 SER 131 HB2 0.10 0.16 -0.00 -0.04 3.95 4.16 1zgaA1 SER 131 HB3 0.04 0.03 0.03 -0.04 3.93 3.99 1zgaA1 LEU 132 H 0.06 0.20 -0.02 -0.55 8.37 8.06 1zgaA1 LEU 132 HA 0.29 0.19 0.86 -0.75 4.35 4.94 1zgaA1 LEU 132 HB2 0.04 -0.04 0.03 -0.04 1.64 1.63 1zgaA1 LEU 132 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.61 1zgaA1 LEU 132 HG 0.06 0.18 -0.22 -0.04 1.64 1.63 1zgaA1 LEU 132 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 1zgaA1 LEU 132 HD23 0.08 0.02 -0.15 -0.04 0.89 0.80 1zgaA1 ASP 133 H 0.01 0.61 0.23 -0.55 8.40 8.71 1zgaA1 ASP 133 HA 0.01 0.03 0.37 -0.75 4.63 4.29 1zgaA1 ASP 133 HB2 -0.07 0.07 0.06 -0.04 2.71 2.73 1zgaA1 ASP 133 HB3 -0.07 -0.00 0.02 -0.04 2.70 2.62 1zgaA1 MET 134 H -0.12 0.19 -0.45 -0.55 8.47 7.54 1zgaA1 MET 134 HA -0.27 0.07 0.25 -0.75 4.52 3.81 1zgaA1 MET 134 HB2 -0.51 0.04 -0.12 -0.04 2.15 1.51 1zgaA1 MET 134 HB3 -0.34 0.04 -0.03 -0.04 2.03 1.66 1zgaA1 MET 134 HG2 -0.32 0.10 -0.26 -0.04 2.63 2.11 1zgaA1 MET 134 HG3 -0.90 -0.01 -0.33 -0.04 2.56 1.28 1zgaA1 MET 134 HE3 -0.47 0.01 -0.03 -0.04 2.10 1.57 1zgaA1 TRP 135 H 0.05 0.53 -0.40 -0.55 7.97 7.61 1zgaA1 TRP 135 HA -0.11 0.01 0.36 -0.75 4.62 4.12 1zgaA1 TRP 135 HB2 -0.09 0.16 0.10 -0.04 3.23 3.36 1zgaA1 TRP 135 HB3 -0.06 -0.06 0.07 -0.04 3.23 3.15 1zgaA1 TRP 135 HD1 -0.10 0.23 0.19 -0.04 7.22 7.50 1zgaA1 TRP 135 HE1 -0.11 0.08 0.05 -0.04 10.20 10.18 1zgaA1 TRP 135 HE3 0.04 -0.06 0.09 -0.04 7.59 7.61 1zgaA1 TRP 135 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 1zgaA1 TRP 135 HZ3 0.19 -0.01 0.02 -0.04 7.13 7.29 1zgaA1 TRP 135 HH2 0.07 -0.00 0.01 -0.04 7.19 7.22 1zgaA1 SER 136 H 0.03 0.57 -0.28 -0.55 8.46 8.23 1zgaA1 SER 136 HA 0.06 0.03 0.47 -0.75 4.49 4.29 1zgaA1 SER 136 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 1zgaA1 SER 136 HB3 0.00 -0.02 0.13 -0.04 3.93 4.00 1zgaA1 SER 137 H -0.08 0.64 -0.38 -0.55 8.46 8.08 1zgaA1 SER 137 HA -0.01 0.13 0.82 -0.75 4.49 4.68 1zgaA1 SER 137 HB2 -0.22 0.21 0.11 -0.04 3.95 4.01 1zgaA1 SER 137 HB3 -0.10 -0.06 0.05 -0.04 3.93 3.78 1zgaA1 SER 138 H 0.09 0.55 -0.26 -0.55 8.46 8.31 1zgaA1 SER 138 HA 0.22 0.05 0.36 -0.75 4.49 4.37 1zgaA1 SER 138 HB2 0.59 -0.03 0.05 -0.04 3.95 4.53 1zgaA1 SER 138 HB3 0.34 0.01 0.18 -0.04 3.93 4.42 1zgaA1 LYS 139 H 0.17 0.18 -0.14 -0.55 8.42 8.08 1zgaA1 LYS 139 HA 0.23 0.09 0.44 -0.75 4.32 4.32 1zgaA1 LYS 139 HB2 0.09 0.02 0.09 -0.04 1.87 2.02 1zgaA1 LYS 139 HB3 0.08 0.00 0.07 -0.04 1.79 1.90 1zgaA1 LYS 139 HG2 0.06 0.02 -0.21 -0.04 1.46 1.29 1zgaA1 LYS 139 HG3 0.05 0.00 0.02 -0.04 1.46 1.49 1zgaA1 LYS 139 HD2 0.03 -0.00 0.00 -0.04 1.69 1.67 1zgaA1 LYS 139 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 1zgaA1 LYS 139 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1zgaA1 LYS 139 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.94 1zgaA1 LYS 140 H 0.11 0.13 -0.19 -0.55 8.42 7.91 1zgaA1 LYS 140 HA 0.07 0.05 0.37 -0.75 4.32 4.05 1zgaA1 LYS 140 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1zgaA1 LYS 140 HB3 0.06 0.10 0.09 -0.04 1.79 2.00 1zgaA1 LYS 140 HG2 0.06 0.03 -0.34 -0.04 1.46 1.15 1zgaA1 LYS 140 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 1zgaA1 LYS 140 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1zgaA1 LYS 140 HD3 -0.00 0.07 -0.05 -0.04 1.68 1.66 1zgaA1 LYS 140 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1zgaA1 LYS 140 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.97 1zgaA1 TRP 141 H 0.25 0.47 -0.26 -0.55 7.97 7.89 1zgaA1 TRP 141 HA -0.11 0.00 0.36 -0.75 4.62 4.11 1zgaA1 TRP 141 HB2 -0.18 0.05 0.07 -0.04 3.23 3.13 1zgaA1 TRP 141 HB3 -0.20 0.11 0.15 -0.04 3.23 3.25 1zgaA1 TRP 141 HD1 -0.18 -0.02 -0.04 -0.04 7.22 6.94 1zgaA1 TRP 141 HE1 -0.20 0.39 -0.24 -0.04 10.20 10.12 1zgaA1 TRP 141 HE3 -0.56 0.05 0.02 -0.04 7.59 7.06 1zgaA1 TRP 141 HZ2 -0.24 0.06 0.02 -0.04 7.44 7.24 1zgaA1 TRP 141 HZ3 -0.40 -0.02 0.00 -0.04 7.13 6.68 1zgaA1 TRP 141 HH2 -0.26 -0.03 -0.07 -0.04 7.19 6.79 1zgaA1 PHE 142 H 0.26 0.43 -0.16 -0.55 8.34 8.31 1zgaA1 PHE 142 HA -0.44 0.04 0.51 -0.75 4.62 3.98 1zgaA1 PHE 142 HB2 -0.02 0.09 0.19 -0.04 3.15 3.36 1zgaA1 PHE 142 HB3 -0.10 -0.05 0.01 -0.04 3.06 2.87 1zgaA1 PHE 142 HD2 -0.03 0.18 0.04 -0.04 7.28 7.43 1zgaA1 PHE 142 HE2 0.11 -0.05 0.00 -0.04 7.38 7.40 1zgaA1 PHE 142 HZ 0.14 -0.04 0.00 -0.04 7.32 7.38 1zgaA1 ASN 143 H 0.08 0.32 -0.28 -0.55 8.53 8.10 1zgaA1 ASN 143 HA 0.01 0.14 0.77 -0.75 4.76 4.92 1zgaA1 ASN 143 HB2 0.04 0.04 0.10 -0.04 2.88 3.02 1zgaA1 ASN 143 HB3 0.01 -0.09 0.14 -0.04 2.79 2.81 1zgaA1 ASN 143 HD21 0.03 -0.11 -0.02 -0.04 7.03 6.89 1zgaA1 ASN 143 HD22 0.06 0.14 -0.05 -0.04 7.74 7.85 1zgaA1 GLU 144 H -0.05 0.28 -0.27 -0.55 8.60 8.02 1zgaA1 GLU 144 HA -0.01 0.07 0.71 -0.75 4.29 4.31 1zgaA1 GLU 144 HB2 -0.00 -0.26 0.16 -0.04 2.09 1.94 1zgaA1 GLU 144 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1zgaA1 GLU 144 HG2 -0.05 0.31 0.13 -0.04 2.34 2.68 1zgaA1 GLU 144 HG3 -0.05 0.06 -0.16 -0.04 2.34 2.16 1zgaA1 ASP 145 H -0.02 0.05 0.17 -0.55 8.40 8.05 1zgaA1 ASP 145 HA -0.04 0.25 0.77 -0.75 4.63 4.85 1zgaA1 ASP 145 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.68 1zgaA1 ASP 145 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.70 1zgaA1 LYS 146 H -0.02 0.00 -0.02 -0.55 8.42 7.83 1zgaA1 LYS 146 HA -0.01 0.08 0.62 -0.75 4.32 4.26 1zgaA1 LYS 146 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 1zgaA1 LYS 146 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1zgaA1 LYS 146 HG2 0.02 0.05 -0.49 -0.04 1.46 1.00 1zgaA1 LYS 146 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.38 1zgaA1 LYS 146 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 1zgaA1 LYS 146 HD3 0.02 0.01 -0.13 -0.04 1.68 1.53 1zgaA1 LYS 146 HE2 0.02 0.01 -0.15 -0.04 2.99 2.83 1zgaA1 LYS 146 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1zgaA1 GLU 147 H -0.00 0.12 0.15 -0.55 8.60 8.31 1zgaA1 GLU 147 HA -0.03 0.17 0.64 -0.75 4.29 4.31 1zgaA1 GLU 147 HB2 -0.02 0.05 0.08 -0.04 2.09 2.15 1zgaA1 GLU 147 HB3 0.00 -0.06 0.20 -0.04 1.99 2.09 1zgaA1 GLU 147 HG2 0.02 -0.05 -0.17 -0.04 2.34 2.10 1zgaA1 GLU 147 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.30 1zgaA1 GLN 148 H 0.12 0.42 0.19 -0.55 8.47 8.65 1zgaA1 GLN 148 HA 0.08 0.06 0.46 -0.75 4.36 4.21 1zgaA1 GLN 148 HB2 0.04 -0.18 0.05 -0.04 2.15 2.02 1zgaA1 GLN 148 HB3 0.05 0.09 -0.36 -0.04 2.02 1.77 1zgaA1 GLN 148 HG2 0.16 0.11 -0.26 -0.04 2.40 2.37 1zgaA1 GLN 148 HG3 0.12 0.24 -0.28 -0.04 2.39 2.42 1zgaA1 GLN 148 HE21 0.02 0.03 -0.11 -0.04 6.97 6.87 1zgaA1 GLN 148 HE22 0.10 0.08 -0.11 -0.04 7.69 7.71 1zgaA1 THR 149 H 0.02 0.03 0.08 -0.55 8.28 7.87 1zgaA1 THR 149 HA 0.02 0.24 0.50 -0.75 4.39 4.40 1zgaA1 THR 149 HB -0.27 0.16 -0.09 -0.04 4.32 4.07 1zgaA1 THR 149 HG23 -0.02 0.06 -0.21 -0.04 1.22 1.01 1zgaA1 LEU 150 H -0.90 0.42 0.34 -0.55 8.37 7.68 1zgaA1 LEU 150 HA -2.09 0.10 0.48 -0.75 4.35 2.09 1zgaA1 LEU 150 HB2 -3.05 0.02 0.16 -0.04 1.64 -1.26 1zgaA1 LEU 150 HB3 -1.29 0.13 0.23 -0.04 1.64 0.67 1zgaA1 LEU 150 HG -0.98 -0.04 -0.29 -0.04 1.64 0.29 1zgaA1 LEU 150 HD13 -0.79 -0.02 -0.12 -0.04 0.93 -0.04 1zgaA1 LEU 150 HD23 -1.58 -0.00 -0.07 -0.04 0.89 -0.81 1zgaA1 PHE 151 H -0.45 0.42 0.09 -0.55 8.34 7.85 1zgaA1 PHE 151 HA -0.45 0.07 0.38 -0.75 4.62 3.86 1zgaA1 PHE 151 HB2 -0.50 0.09 0.21 -0.04 3.15 2.91 1zgaA1 PHE 151 HB3 -0.35 -0.08 0.18 -0.04 3.06 2.77 1zgaA1 PHE 151 HD2 -0.25 0.03 -0.07 -0.04 7.28 6.95 1zgaA1 PHE 151 HE2 -0.25 0.05 -0.12 -0.04 7.38 7.02 1zgaA1 PHE 151 HZ -1.57 -0.02 -0.04 -0.04 7.32 5.65 1zgaA1 GLU 152 H -0.13 0.04 -0.27 -0.55 8.60 7.69 1zgaA1 GLU 152 HA -0.12 0.25 0.39 -0.75 4.29 4.06 1zgaA1 GLU 152 HB2 -0.04 0.07 0.00 -0.04 2.09 2.08 1zgaA1 GLU 152 HB3 -0.02 0.04 -0.19 -0.04 1.99 1.78 1zgaA1 GLU 152 HG2 0.07 -0.03 -0.56 -0.04 2.34 1.79 1zgaA1 GLU 152 HG3 0.04 -0.06 0.04 -0.04 2.34 2.32 1zgaA1 CYS 153 H -0.27 0.49 -0.29 -0.55 8.50 7.88 1zgaA1 CYS 153 HA -0.06 0.01 0.33 -0.75 4.58 4.10 1zgaA1 CYS 153 HB2 0.12 0.04 0.02 -0.04 2.97 3.10 1zgaA1 CYS 153 HB3 -0.39 0.07 0.15 -0.04 2.97 2.76 1zgaA1 ALA 154 H -0.40 0.50 -0.20 -0.55 8.40 7.76 1zgaA1 ALA 154 HA -0.20 0.07 0.52 -0.75 4.34 3.98 1zgaA1 ALA 154 HB3 -0.37 -0.00 0.10 -0.04 1.41 1.10 1zgaA1 THR 155 H -0.46 0.40 -0.10 -0.55 8.28 7.56 1zgaA1 THR 155 HA -0.30 0.17 0.84 -0.75 4.39 4.34 1zgaA1 THR 155 HB -0.66 0.07 0.13 -0.04 4.32 3.82 1zgaA1 THR 155 HG23 -0.24 -0.03 -0.10 -0.04 1.22 0.81 1zgaA1 GLY 156 H -0.19 0.69 0.13 -0.55 8.43 8.51 1zgaA1 GLY 156 HA2 -0.06 0.05 0.31 -0.51 4.01 3.79 1zgaA1 GLY 156 HA3 -0.06 0.13 0.75 -0.51 4.01 4.32 1zgaA1 GLU 157 H -0.10 0.17 -0.09 -0.55 8.60 8.03 1zgaA1 GLU 157 HA 0.04 0.14 0.67 -0.75 4.29 4.39 1zgaA1 GLU 157 HB2 0.11 -0.10 0.02 -0.04 2.09 2.08 1zgaA1 GLU 157 HB3 0.05 0.12 -0.19 -0.04 1.99 1.93 1zgaA1 GLU 157 HG2 0.02 0.02 -0.25 -0.04 2.34 2.09 1zgaA1 GLU 157 HG3 0.23 -0.00 -0.27 -0.04 2.34 2.26 1zgaA1 SER 158 H 0.12 0.13 0.13 -0.55 8.46 8.29 1zgaA1 SER 158 HA 0.15 0.11 0.53 -0.75 4.49 4.53 1zgaA1 SER 158 HB2 0.16 0.06 0.17 -0.04 3.95 4.29 1zgaA1 SER 158 HB3 0.14 0.12 0.14 -0.04 3.93 4.28 1zgaA1 PHE 159 H -0.02 0.24 0.21 -0.55 8.34 8.22 1zgaA1 PHE 159 HA -0.76 0.12 0.36 -0.75 4.62 3.59 1zgaA1 PHE 159 HB2 -1.08 0.09 0.21 -0.04 3.15 2.33 1zgaA1 PHE 159 HB3 -0.87 -0.02 0.16 -0.04 3.06 2.29 1zgaA1 PHE 159 HD2 -1.57 0.00 -0.04 -0.04 7.28 5.63 1zgaA1 PHE 159 HE2 -0.79 0.01 -0.08 -0.04 7.38 6.48 1zgaA1 PHE 159 HZ -0.16 0.01 -0.07 -0.04 7.32 7.07 1zgaA1 TRP 160 H -0.20 0.09 -0.14 -0.55 7.97 7.17 1zgaA1 TRP 160 HA -0.24 0.11 0.35 -0.75 4.62 4.08 1zgaA1 TRP 160 HB2 0.00 -0.06 0.04 -0.04 3.23 3.18 1zgaA1 TRP 160 HB3 -0.05 0.07 -0.01 -0.04 3.23 3.20 1zgaA1 TRP 160 HD1 0.06 -0.01 0.05 -0.04 7.22 7.28 1zgaA1 TRP 160 HE1 0.04 0.06 0.04 -0.04 10.20 10.31 1zgaA1 TRP 160 HE3 -0.17 -0.00 -0.01 -0.04 7.59 7.37 1zgaA1 TRP 160 HZ2 -0.35 0.03 -0.00 -0.04 7.44 7.08 1zgaA1 TRP 160 HZ3 -0.04 0.02 -0.04 -0.04 7.13 7.03 1zgaA1 TRP 160 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.11 1zgaA1 ASP 161 H 0.19 0.03 -0.26 -0.55 8.40 7.80 1zgaA1 ASP 161 HA 0.07 0.07 0.35 -0.75 4.63 4.37 1zgaA1 ASP 161 HB2 0.13 0.01 0.09 -0.04 2.71 2.89 1zgaA1 ASP 161 HB3 0.08 0.05 -0.05 -0.04 2.70 2.74 1zgaA1 PHE 162 H 0.18 0.54 -0.24 -0.55 8.34 8.27 1zgaA1 PHE 162 HA 0.00 -0.00 0.31 -0.75 4.62 4.17 1zgaA1 PHE 162 HB2 0.24 -0.00 -0.05 -0.04 3.15 3.30 1zgaA1 PHE 162 HB3 -0.15 0.14 0.11 -0.04 3.06 3.11 1zgaA1 PHE 162 HD2 -0.17 0.03 -0.07 -0.04 7.28 7.03 1zgaA1 PHE 162 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 1zgaA1 PHE 162 HZ 0.13 -0.04 -0.04 -0.04 7.32 7.33 1zgaA1 LEU 163 H -0.25 0.51 -0.22 -0.55 8.37 7.86 1zgaA1 LEU 163 HA -0.46 -0.00 0.40 -0.75 4.35 3.53 1zgaA1 LEU 163 HB2 -0.28 0.14 0.13 -0.04 1.64 1.59 1zgaA1 LEU 163 HB3 -0.24 -0.06 -0.01 -0.04 1.64 1.28 1zgaA1 LEU 163 HG -1.45 0.15 -0.01 -0.04 1.64 0.29 1zgaA1 LEU 163 HD13 -0.78 -0.02 -0.05 -0.04 0.93 0.05 1zgaA1 LEU 163 HD23 -0.35 -0.02 -0.14 -0.04 0.89 0.34 1zgaA1 ASN 164 H -0.09 0.36 -0.25 -0.55 8.53 8.00 1zgaA1 ASN 164 HA -0.07 0.09 0.52 -0.75 4.76 4.54 1zgaA1 ASN 164 HB2 -0.02 0.05 0.08 -0.04 2.88 2.95 1zgaA1 ASN 164 HB3 -0.03 -0.07 0.14 -0.04 2.79 2.79 1zgaA1 ASN 164 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 1zgaA1 ASN 164 HD22 0.03 -0.04 -0.10 -0.04 7.74 7.59 1zgaA1 LYS 165 H -0.19 0.32 -0.67 -0.55 8.42 7.32 1zgaA1 LYS 165 HA -0.07 0.06 0.50 -0.75 4.32 4.06 1zgaA1 LYS 165 HB2 -0.27 0.20 0.06 -0.04 1.87 1.82 1zgaA1 LYS 165 HB3 -0.12 -0.26 0.03 -0.04 1.79 1.41 1zgaA1 LYS 165 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1zgaA1 LYS 165 HG3 -0.08 0.18 0.03 -0.04 1.46 1.55 1zgaA1 LYS 165 HD2 -0.15 0.09 0.04 -0.04 1.69 1.62 1zgaA1 LYS 165 HD3 -0.07 -0.11 -0.01 -0.04 1.68 1.45 1zgaA1 LYS 165 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1zgaA1 LYS 165 HE3 0.10 0.00 -0.06 -0.04 2.99 2.98 1zgaA1 ASP 166 H -0.05 0.15 0.18 -0.55 8.40 8.13 1zgaA1 ASP 166 HA -0.05 0.17 0.49 -0.75 4.63 4.49 1zgaA1 ASP 166 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.73 1zgaA1 ASP 166 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 1zgaA1 SER 167 H -0.06 0.10 -0.02 -0.55 8.46 7.93 1zgaA1 SER 167 HA -0.04 0.11 0.44 -0.75 4.49 4.25 1zgaA1 SER 167 HB2 -0.02 0.04 0.12 -0.04 3.95 4.04 1zgaA1 SER 167 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 1zgaA1 GLU 168 H -0.14 0.23 -0.92 -0.55 8.60 7.21 1zgaA1 GLU 168 HA -0.15 0.12 0.85 -0.75 4.29 4.36 1zgaA1 GLU 168 HB2 -0.42 0.22 0.06 -0.04 2.09 1.91 1zgaA1 GLU 168 HB3 -0.53 -0.11 0.17 -0.04 1.99 1.47 1zgaA1 GLU 168 HG2 -0.36 -0.16 -0.23 -0.04 2.34 1.55 1zgaA1 GLU 168 HG3 -1.40 0.16 -0.02 -0.04 2.34 1.03 1zgaA1 SER 169 H -0.08 0.43 -0.22 -0.55 8.46 8.05 1zgaA1 SER 169 HA -0.06 0.17 0.44 -0.75 4.49 4.29 1zgaA1 SER 169 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 1zgaA1 SER 169 HB3 -0.04 0.12 0.22 -0.04 3.93 4.18 1zgaA1 SER 170 H -0.03 0.18 -0.16 -0.55 8.46 7.91 1zgaA1 SER 170 HA -0.00 0.07 0.42 -0.75 4.49 4.22 1zgaA1 SER 170 HB2 0.01 0.03 0.04 -0.04 3.95 3.98 1zgaA1 SER 170 HB3 0.00 0.04 0.08 -0.04 3.93 4.02 1zgaA1 THR 171 H -0.06 0.14 -0.35 -0.55 8.28 7.47 1zgaA1 THR 171 HA -0.11 0.03 0.45 -0.75 4.39 4.00 1zgaA1 THR 171 HB -0.14 0.25 0.14 -0.04 4.32 4.52 1zgaA1 THR 171 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.10 1zgaA1 LEU 172 H -0.07 0.64 -0.08 -0.55 8.37 8.31 1zgaA1 LEU 172 HA 0.00 -0.04 0.41 -0.75 4.35 3.97 1zgaA1 LEU 172 HB2 -0.09 0.33 0.15 -0.04 1.64 1.99 1zgaA1 LEU 172 HB3 -0.03 0.15 0.24 -0.04 1.64 1.96 1zgaA1 LEU 172 HG 0.04 -0.06 -0.20 -0.04 1.64 1.38 1zgaA1 LEU 172 HD13 0.05 -0.04 -0.02 -0.04 0.93 0.87 1zgaA1 LEU 172 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1zgaA1 SER 173 H 0.01 0.47 -0.19 -0.55 8.46 8.20 1zgaA1 SER 173 HA 0.05 0.02 0.45 -0.75 4.49 4.26 1zgaA1 SER 173 HB2 0.02 0.11 0.18 -0.04 3.95 4.22 1zgaA1 SER 173 HB3 0.03 -0.05 0.03 -0.04 3.93 3.90 1zgaA1 MET 174 H 0.03 0.60 -0.06 -0.55 8.47 8.50 1zgaA1 MET 174 HA 0.04 -0.02 0.38 -0.75 4.52 4.17 1zgaA1 MET 174 HB2 -0.00 0.01 0.13 -0.04 2.15 2.25 1zgaA1 MET 174 HB3 -0.01 0.18 0.25 -0.04 2.03 2.40 1zgaA1 MET 174 HG2 0.05 -0.01 -0.33 -0.04 2.63 2.31 1zgaA1 MET 174 HG3 0.03 -0.05 -0.03 -0.04 2.56 2.47 1zgaA1 MET 174 HE3 -0.35 0.02 0.03 -0.04 2.10 1.76 1zgaA1 PHE 175 H 0.21 0.66 -0.15 -0.55 8.34 8.51 1zgaA1 PHE 175 HA 0.09 -0.00 0.40 -0.75 4.62 4.36 1zgaA1 PHE 175 HB2 0.12 0.03 0.09 -0.04 3.15 3.34 1zgaA1 PHE 175 HB3 0.08 0.14 0.12 -0.04 3.06 3.36 1zgaA1 PHE 175 HD2 0.23 0.05 -0.12 -0.04 7.28 7.40 1zgaA1 PHE 175 HE2 0.29 -0.00 -0.06 -0.04 7.38 7.57 1zgaA1 PHE 175 HZ 0.30 -0.01 -0.04 -0.04 7.32 7.53 1zgaA1 GLN 176 H 0.19 0.53 -0.25 -0.55 8.47 8.41 1zgaA1 GLN 176 HA 0.07 -0.03 0.49 -0.75 4.36 4.14 1zgaA1 GLN 176 HB2 0.08 0.14 0.22 -0.04 2.15 2.55 1zgaA1 GLN 176 HB3 0.08 -0.09 0.07 -0.04 2.02 2.03 1zgaA1 GLN 176 HG2 0.20 -0.10 0.04 -0.04 2.40 2.51 1zgaA1 GLN 176 HG3 0.21 0.46 0.16 -0.04 2.39 3.18 1zgaA1 GLN 176 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.94 1zgaA1 GLN 176 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.71 1zgaA1 ASP 177 H 0.04 0.73 -0.07 -0.55 8.40 8.55 1zgaA1 ASP 177 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1zgaA1 ASP 177 HB2 0.03 0.17 0.16 -0.04 2.71 3.03 1zgaA1 ASP 177 HB3 0.02 -0.10 0.03 -0.04 2.70 2.61 1zgaA1 ALA 178 H -0.04 0.51 -0.31 -0.55 8.40 8.00 1zgaA1 ALA 178 HA -0.01 -0.07 0.26 -0.75 4.34 3.76 1zgaA1 ALA 178 HB3 -0.12 0.07 0.03 -0.04 1.41 1.36 1zgaA1 MET 179 H -0.19 0.51 -0.10 -0.55 8.47 8.14 1zgaA1 MET 179 HA -0.07 0.03 0.46 -0.75 4.52 4.18 1zgaA1 MET 179 HB2 -0.03 0.09 0.19 -0.04 2.15 2.35 1zgaA1 MET 179 HB3 0.02 -0.05 0.01 -0.04 2.03 1.98 1zgaA1 MET 179 HG2 -0.31 -0.05 0.02 -0.04 2.63 2.25 1zgaA1 MET 179 HG3 -0.65 0.29 0.10 -0.04 2.56 2.25 1zgaA1 MET 179 HE3 0.24 0.00 -0.04 -0.04 2.10 2.26 1zgaA1 ALA 180 H 0.01 0.74 0.02 -0.55 8.40 8.62 1zgaA1 ALA 180 HA 0.07 -0.02 0.39 -0.75 4.34 4.02 1zgaA1 ALA 180 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 1zgaA1 SER 181 H 0.03 0.44 -0.48 -0.55 8.46 7.90 1zgaA1 SER 181 HA 0.05 0.03 0.48 -0.75 4.49 4.29 1zgaA1 SER 181 HB2 0.03 0.01 0.11 -0.04 3.95 4.07 1zgaA1 SER 181 HB3 0.03 0.13 0.15 -0.04 3.93 4.19 1zgaA1 ASP 182 H 0.06 0.45 -0.12 -0.55 8.40 8.24 1zgaA1 ASP 182 HA 0.11 0.01 0.45 -0.75 4.63 4.44 1zgaA1 ASP 182 HB2 0.02 0.10 0.16 -0.04 2.71 2.96 1zgaA1 ASP 182 HB3 0.12 0.07 0.14 -0.04 2.70 2.98 1zgaA1 SER 183 H 0.16 0.54 -0.27 -0.55 8.46 8.35 1zgaA1 SER 183 HA 0.20 0.03 0.47 -0.75 4.49 4.44 1zgaA1 SER 183 HB2 0.10 0.13 0.16 -0.04 3.95 4.31 1zgaA1 SER 183 HB3 0.06 -0.07 -0.04 -0.04 3.93 3.84 1zgaA1 ARG 184 H 0.09 0.60 0.01 -0.55 8.46 8.60 1zgaA1 ARG 184 HA 0.06 0.02 0.47 -0.75 4.34 4.14 1zgaA1 ARG 184 HB2 0.03 -0.05 0.11 -0.04 1.90 1.95 1zgaA1 ARG 184 HB3 0.04 0.00 0.14 -0.04 1.80 1.94 1zgaA1 ARG 184 HG2 0.05 0.12 0.24 -0.04 1.67 2.04 1zgaA1 ARG 184 HG3 0.05 0.13 -0.02 -0.04 1.67 1.79 1zgaA1 ARG 184 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1zgaA1 ARG 184 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.14 1zgaA1 MET 185 H 0.11 0.40 -0.48 -0.55 8.47 7.95 1zgaA1 MET 185 HA 0.05 0.07 0.40 -0.75 4.52 4.28 1zgaA1 MET 185 HB2 0.14 0.22 0.06 -0.04 2.15 2.53 1zgaA1 MET 185 HB3 0.08 -0.14 0.04 -0.04 2.03 1.97 1zgaA1 MET 185 HG2 0.07 0.64 0.14 -0.04 2.63 3.44 1zgaA1 MET 185 HG3 0.07 -0.12 -0.01 -0.04 2.56 2.46 1zgaA1 MET 185 HE3 0.03 -0.05 -0.19 -0.04 2.10 1.86 1zgaA1 PHE 186 H 0.21 0.47 -0.64 -0.55 8.34 7.82 1zgaA1 PHE 186 HA -0.02 -0.01 0.40 -0.75 4.62 4.24 1zgaA1 PHE 186 HB2 -0.11 0.03 0.11 -0.04 3.15 3.14 1zgaA1 PHE 186 HB3 -0.10 0.20 0.09 -0.04 3.06 3.21 1zgaA1 PHE 186 HD2 -0.11 0.01 -0.06 -0.04 7.28 7.08 1zgaA1 PHE 186 HE2 -0.10 0.01 -0.09 -0.04 7.38 7.16 1zgaA1 PHE 186 HZ -0.03 0.01 -0.10 -0.04 7.32 7.16 1zgaA1 LYS 187 H 0.01 0.56 -0.24 -0.55 8.42 8.20 1zgaA1 LYS 187 HA -0.23 0.05 0.38 -0.75 4.32 3.76 1zgaA1 LYS 187 HB2 -0.04 -0.01 0.16 -0.04 1.87 1.94 1zgaA1 LYS 187 HB3 -0.05 0.08 0.12 -0.04 1.79 1.90 1zgaA1 LYS 187 HG2 -0.11 -0.04 -0.13 -0.04 1.46 1.14 1zgaA1 LYS 187 HG3 -0.11 0.03 0.03 -0.04 1.46 1.36 1zgaA1 LYS 187 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1zgaA1 LYS 187 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1zgaA1 LYS 187 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.81 1zgaA1 LYS 187 HE3 -0.07 0.03 -0.03 -0.04 2.99 2.88 1zgaA1 LEU 188 H -0.06 0.31 -0.20 -0.55 8.37 7.87 1zgaA1 LEU 188 HA -0.07 0.03 0.36 -0.75 4.35 3.91 1zgaA1 LEU 188 HB2 -0.02 0.20 0.10 -0.04 1.64 1.88 1zgaA1 LEU 188 HB3 -0.03 -0.05 -0.00 -0.04 1.64 1.52 1zgaA1 LEU 188 HG -0.02 0.06 0.03 -0.04 1.64 1.67 1zgaA1 LEU 188 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1zgaA1 LEU 188 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1zgaA1 VAL 189 H -0.13 0.30 -0.42 -0.55 8.24 7.44 1zgaA1 VAL 189 HA -0.05 -0.02 0.34 -0.75 4.13 3.65 1zgaA1 VAL 189 HB -0.35 0.26 0.14 -0.04 2.12 2.13 1zgaA1 VAL 189 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 1zgaA1 VAL 189 HG23 0.08 0.02 -0.02 -0.04 0.95 0.99 1zgaA1 LEU 190 H -0.41 0.47 -0.25 -0.55 8.37 7.63 1zgaA1 LEU 190 HA -0.12 0.03 0.32 -0.75 4.35 3.81 1zgaA1 LEU 190 HB2 -0.33 0.17 0.13 -0.04 1.64 1.56 1zgaA1 LEU 190 HB3 -0.27 -0.02 -0.05 -0.04 1.64 1.26 1zgaA1 LEU 190 HG -1.10 0.18 0.01 -0.04 1.64 0.68 1zgaA1 LEU 190 HD13 -0.34 -0.02 -0.18 -0.04 0.93 0.35 1zgaA1 LEU 190 HD23 -0.63 -0.02 -0.10 -0.04 0.89 0.10 1zgaA1 GLN 191 H -0.16 0.55 -0.08 -0.55 8.47 8.24 1zgaA1 GLN 191 HA -0.12 0.03 0.35 -0.75 4.36 3.88 1zgaA1 GLN 191 HB2 -0.07 0.04 0.10 -0.04 2.15 2.18 1zgaA1 GLN 191 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.90 1zgaA1 GLN 191 HG2 -0.15 -0.00 0.00 -0.04 2.40 2.21 1zgaA1 GLN 191 HG3 -0.14 0.29 0.02 -0.04 2.39 2.52 1zgaA1 GLN 191 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 1zgaA1 GLN 191 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.57 1zgaA1 GLU 192 H -0.05 0.57 -0.31 -0.55 8.60 8.27 1zgaA1 GLU 192 HA -0.00 0.05 0.55 -0.75 4.29 4.14 1zgaA1 GLU 192 HB2 -0.02 0.14 0.10 -0.04 2.09 2.27 1zgaA1 GLU 192 HB3 -0.00 0.01 -0.00 -0.04 1.99 1.96 1zgaA1 GLU 192 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1zgaA1 GLU 192 HG3 0.00 -0.02 0.14 -0.04 2.34 2.43 1zgaA1 ASN 193 H 0.04 0.42 -0.56 -0.55 8.53 7.88 1zgaA1 ASN 193 HA 0.06 0.10 0.77 -0.75 4.76 4.94 1zgaA1 ASN 193 HB2 0.12 0.14 0.08 -0.04 2.88 3.18 1zgaA1 ASN 193 HB3 0.08 -0.14 0.15 -0.04 2.79 2.84 1zgaA1 ASN 193 HD21 0.02 -0.05 -0.15 -0.04 7.03 6.81 1zgaA1 ASN 193 HD22 0.02 0.33 -0.17 -0.04 7.74 7.87 1zgaA1 LYS 194 H 0.11 0.27 -0.08 -0.55 8.42 8.18 1zgaA1 LYS 194 HA 0.58 0.11 0.40 -0.75 4.32 4.67 1zgaA1 LYS 194 HB2 0.13 -0.05 0.08 -0.04 1.87 1.99 1zgaA1 LYS 194 HB3 0.30 -0.01 0.01 -0.04 1.79 2.04 1zgaA1 LYS 194 HG2 0.02 0.02 0.02 -0.04 1.46 1.47 1zgaA1 LYS 194 HG3 0.04 0.20 0.13 -0.04 1.46 1.79 1zgaA1 LYS 194 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 1zgaA1 LYS 194 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1zgaA1 LYS 194 HE2 -0.06 0.10 0.10 -0.04 2.99 3.09 1zgaA1 LYS 194 HE3 -0.06 -0.05 0.04 -0.04 2.99 2.88 1zgaA1 ARG 195 H 0.10 0.12 -0.28 -0.55 8.46 7.84 1zgaA1 ARG 195 HA 0.05 0.03 0.30 -0.75 4.34 3.98 1zgaA1 ARG 195 HB2 0.03 0.00 0.05 -0.04 1.90 1.95 1zgaA1 ARG 195 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 1zgaA1 ARG 195 HG2 -0.00 0.05 -0.30 -0.04 1.67 1.38 1zgaA1 ARG 195 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 1zgaA1 ARG 195 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1zgaA1 ARG 195 HD3 0.01 0.00 -0.09 -0.04 3.22 3.11 1zgaA1 VAL 196 H 0.06 0.44 -0.50 -0.55 8.24 7.69 1zgaA1 VAL 196 HA -0.16 0.05 0.41 -0.75 4.13 3.68 1zgaA1 VAL 196 HB -0.26 0.16 0.05 -0.04 2.12 2.03 1zgaA1 VAL 196 HG13 -0.71 -0.02 -0.15 -0.04 0.97 0.05 1zgaA1 VAL 196 HG23 -0.06 -0.03 -0.03 -0.04 0.95 0.78 1zgaA1 PHE 197 H 0.10 0.42 -0.11 -0.55 8.34 8.19 1zgaA1 PHE 197 HA -0.25 0.19 0.85 -0.75 4.62 4.65 1zgaA1 PHE 197 HB2 -1.56 0.07 0.01 -0.04 3.15 1.62 1zgaA1 PHE 197 HB3 -0.88 -0.01 0.02 -0.04 3.06 2.15 1zgaA1 PHE 197 HD2 -0.18 0.08 -0.05 -0.04 7.28 7.09 1zgaA1 PHE 197 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 1zgaA1 PHE 197 HZ 0.02 -0.06 -0.14 -0.04 7.32 7.10 1zgaA1 GLU 198 H -0.01 0.31 -0.07 -0.55 8.60 8.28 1zgaA1 GLU 198 HA 0.02 0.06 0.29 -0.75 4.29 3.91 1zgaA1 GLU 198 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1zgaA1 GLU 198 HB3 0.05 -0.02 -0.05 -0.04 1.99 1.93 1zgaA1 GLU 198 HG2 0.18 -0.01 -0.08 -0.04 2.34 2.40 1zgaA1 GLU 198 HG3 0.11 0.27 -0.28 -0.04 2.34 2.40 1zgaA1 GLY 199 H -0.04 0.16 -0.22 -0.55 8.43 7.79 1zgaA1 GLY 199 HA2 -0.01 0.10 0.55 -0.51 4.01 4.14 1zgaA1 GLY 199 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.76 1zgaA1 LEU 200 H -0.05 0.42 -0.47 -0.55 8.37 7.72 1zgaA1 LEU 200 HA -0.03 0.06 0.70 -0.75 4.35 4.33 1zgaA1 LEU 200 HB2 -0.06 0.14 0.03 -0.04 1.64 1.72 1zgaA1 LEU 200 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1zgaA1 LEU 200 HG -0.11 -0.04 -0.10 -0.04 1.64 1.34 1zgaA1 LEU 200 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 1zgaA1 LEU 200 HD23 -0.07 0.00 -0.16 -0.04 0.89 0.62 1zgaA1 GLU 201 H -0.00 0.03 0.28 -0.55 8.60 8.36 1zgaA1 GLU 201 HA 0.03 0.23 0.82 -0.75 4.29 4.61 1zgaA1 GLU 201 HB2 0.01 -0.05 0.17 -0.04 2.09 2.17 1zgaA1 GLU 201 HB3 0.03 -0.01 0.06 -0.04 1.99 2.02 1zgaA1 GLU 201 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1zgaA1 GLU 201 HG3 0.01 0.08 -0.08 -0.04 2.34 2.31 1zgaA1 SER 202 H 0.01 0.02 0.28 -0.55 8.46 8.22 1zgaA1 SER 202 HA 0.03 0.41 0.94 -0.75 4.49 5.12 1zgaA1 SER 202 HB2 0.02 0.11 0.14 -0.04 3.95 4.18 1zgaA1 SER 202 HB3 0.03 0.08 -0.04 -0.04 3.93 3.95 1zgaA1 LEU 203 H 0.01 0.73 0.37 -0.55 8.37 8.93 1zgaA1 LEU 203 HA -0.01 0.19 0.75 -0.75 4.35 4.53 1zgaA1 LEU 203 HB2 0.02 0.09 -0.21 -0.04 1.64 1.49 1zgaA1 LEU 203 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.49 1zgaA1 LEU 203 HG 0.01 0.04 -0.15 -0.04 1.64 1.50 1zgaA1 LEU 203 HD13 0.16 -0.00 -0.16 -0.04 0.93 0.89 1zgaA1 LEU 203 HD23 -0.01 -0.04 -0.56 -0.04 0.89 0.24 1zgaA1 VAL 204 H -0.02 0.61 0.35 -0.55 8.24 8.64 1zgaA1 VAL 204 HA -0.02 0.19 1.07 -0.75 4.13 4.62 1zgaA1 VAL 204 HB -0.05 0.09 -0.10 -0.04 2.12 2.02 1zgaA1 VAL 204 HG13 -0.04 0.06 0.12 -0.04 0.97 1.07 1zgaA1 VAL 204 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.70 1zgaA1 ASP 205 H -0.01 0.85 0.36 -0.55 8.40 9.05 1zgaA1 ASP 205 HA -0.02 0.13 0.85 -0.75 4.63 4.84 1zgaA1 ASP 205 HB2 -0.05 0.05 -0.02 -0.04 2.71 2.65 1zgaA1 ASP 205 HB3 -0.05 -0.03 0.24 -0.04 2.70 2.81 1zgaA1 VAL 206 H 0.02 0.54 0.28 -0.55 8.24 8.52 1zgaA1 VAL 206 HA 0.16 0.05 0.60 -0.75 4.13 4.19 1zgaA1 VAL 206 HB 0.02 0.04 0.23 -0.04 2.12 2.37 1zgaA1 VAL 206 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 1zgaA1 VAL 206 HG23 0.07 0.03 0.02 -0.04 0.95 1.03 1zgaA1 GLY 207 H -0.03 0.51 0.45 -0.55 8.43 8.82 1zgaA1 GLY 207 HA2 -0.03 -0.10 0.52 -0.51 4.01 3.89 1zgaA1 GLY 207 HA3 0.02 0.07 0.52 -0.51 4.01 4.11 1zgaA1 GLY 208 H 0.00 0.49 -0.15 -0.55 8.43 8.22 1zgaA1 GLY 208 HA2 -0.04 0.05 0.23 -0.51 4.01 3.73 1zgaA1 GLY 208 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 1zgaA1 GLY 209 H 0.01 0.01 -0.85 -0.55 8.43 7.06 1zgaA1 GLY 209 HA2 0.03 0.01 0.22 -0.51 4.01 3.76 1zgaA1 GLY 209 HA3 0.03 0.00 0.38 -0.51 4.01 3.91 1zgaA1 THR 210 H 0.06 0.08 0.21 -0.55 8.28 8.08 1zgaA1 THR 210 HA 0.17 0.29 0.75 -0.75 4.39 4.85 1zgaA1 THR 210 HB 0.05 0.05 0.18 -0.04 4.32 4.56 1zgaA1 THR 210 HG23 0.00 0.02 -0.01 -0.04 1.22 1.20 1zgaA1 GLY 211 H 0.10 0.54 -0.20 -0.55 8.43 8.33 1zgaA1 GLY 211 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 1zgaA1 GLY 211 HA3 0.17 0.27 0.58 -0.51 4.01 4.52 1zgaA1 GLY 212 H 0.04 0.11 -0.04 -0.55 8.43 8.00 1zgaA1 GLY 212 HA2 0.03 0.14 0.35 -0.51 4.01 4.02 1zgaA1 GLY 212 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 1zgaA1 VAL 213 H -0.05 0.13 -0.10 -0.55 8.24 7.67 1zgaA1 VAL 213 HA -0.03 0.13 0.41 -0.75 4.13 3.88 1zgaA1 VAL 213 HB -0.13 -0.02 0.03 -0.04 2.12 1.96 1zgaA1 VAL 213 HG13 -0.18 0.02 -0.16 -0.04 0.97 0.60 1zgaA1 VAL 213 HG23 -0.30 0.02 -0.01 -0.04 0.95 0.61 1zgaA1 THR 214 H -0.05 0.04 -0.30 -0.55 8.28 7.43 1zgaA1 THR 214 HA -0.13 0.07 0.35 -0.75 4.39 3.92 1zgaA1 THR 214 HB -0.08 0.04 0.06 -0.04 4.32 4.30 1zgaA1 THR 214 HG23 -0.19 0.03 -0.17 -0.04 1.22 0.85 1zgaA1 LYS 215 H 0.01 0.53 -0.33 -0.55 8.42 8.07 1zgaA1 LYS 215 HA 0.11 0.05 0.33 -0.75 4.32 4.06 1zgaA1 LYS 215 HB2 0.07 0.04 0.06 -0.04 1.87 2.00 1zgaA1 LYS 215 HB3 0.03 0.14 0.13 -0.04 1.79 2.05 1zgaA1 LYS 215 HG2 0.03 -0.01 -0.19 -0.04 1.46 1.25 1zgaA1 LYS 215 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 1zgaA1 LYS 215 HD2 0.06 0.01 -0.04 -0.04 1.69 1.68 1zgaA1 LYS 215 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.60 1zgaA1 LYS 215 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 1zgaA1 LYS 215 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1zgaA1 LEU 216 H 0.01 0.34 -0.24 -0.55 8.37 7.94 1zgaA1 LEU 216 HA -0.02 0.04 0.43 -0.75 4.35 4.05 1zgaA1 LEU 216 HB2 0.07 0.10 0.17 -0.04 1.64 1.93 1zgaA1 LEU 216 HB3 -0.00 -0.02 -0.09 -0.04 1.64 1.49 1zgaA1 LEU 216 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 1zgaA1 LEU 216 HD13 0.02 0.05 -0.03 -0.04 0.93 0.93 1zgaA1 LEU 216 HD23 0.11 -0.04 -0.07 -0.04 0.89 0.86 1zgaA1 ILE 217 H -0.04 0.48 -0.21 -0.55 8.25 7.93 1zgaA1 ILE 217 HA -0.12 -0.01 0.34 -0.75 4.18 3.64 1zgaA1 ILE 217 HB -0.22 0.15 0.11 -0.04 1.89 1.90 1zgaA1 ILE 217 HG12 -0.07 -0.04 -0.05 -0.04 1.49 1.29 1zgaA1 ILE 217 HG13 0.03 0.31 0.04 -0.04 1.21 1.54 1zgaA1 ILE 217 HG23 -0.13 -0.00 -0.13 -0.04 0.93 0.63 1zgaA1 ILE 217 HD13 -0.00 -0.05 -0.16 -0.04 0.88 0.63 1zgaA1 HIS 218 H -0.06 0.52 -0.28 -0.55 8.41 8.04 1zgaA1 HIS 218 HA 0.01 0.18 0.20 -0.75 4.63 4.26 1zgaA1 HIS 218 HB2 -0.02 0.05 0.07 -0.04 3.26 3.32 1zgaA1 HIS 218 HB3 -0.03 -0.06 -0.03 -0.04 3.20 3.03 1zgaA1 HIS 218 HD2 0.01 0.12 0.02 -0.04 6.97 7.07 1zgaA1 HIS 218 HE1 -0.05 -0.03 0.10 -0.04 7.75 7.73 1zgaA1 GLU 219 H -0.01 0.34 -0.47 -0.55 8.60 7.91 1zgaA1 GLU 219 HA -0.03 0.02 0.46 -0.75 4.29 3.98 1zgaA1 GLU 219 HB2 -0.06 0.17 0.19 -0.04 2.09 2.35 1zgaA1 GLU 219 HB3 -0.07 -0.08 0.03 -0.04 1.99 1.83 1zgaA1 GLU 219 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.25 1zgaA1 GLU 219 HG3 0.00 0.12 0.01 -0.04 2.34 2.42 1zgaA1 ILE 220 H -0.17 0.24 -0.45 -0.55 8.25 7.32 1zgaA1 ILE 220 HA -0.32 0.14 0.86 -0.75 4.18 4.10 1zgaA1 ILE 220 HB -0.60 0.07 0.05 -0.04 1.89 1.36 1zgaA1 ILE 220 HG12 -0.32 -0.07 -0.10 -0.04 1.49 0.96 1zgaA1 ILE 220 HG13 -0.27 0.02 -0.10 -0.04 1.21 0.81 1zgaA1 ILE 220 HG23 -1.27 -0.02 -0.17 -0.04 0.93 -0.56 1zgaA1 ILE 220 HD13 -0.19 -0.06 -0.15 -0.04 0.88 0.44 1zgaA1 PHE 221 H -0.08 0.62 0.05 -0.55 8.34 8.38 1zgaA1 PHE 221 HA 0.02 0.15 0.84 -0.75 4.62 4.88 1zgaA1 PHE 221 HB2 -0.06 0.05 0.15 -0.04 3.15 3.25 1zgaA1 PHE 221 HB3 0.03 -0.03 0.07 -0.04 3.06 3.09 1zgaA1 PHE 221 HD2 -0.17 0.05 -0.03 -0.04 7.28 7.10 1zgaA1 PHE 221 HE2 -0.34 -0.04 -0.07 -0.04 7.38 6.89 1zgaA1 PHE 221 HZ 0.00 -0.05 0.01 -0.04 7.32 7.24 1zgaA1 PRO 222 HA 0.07 0.10 0.50 -0.51 4.44 4.60 1zgaA1 PRO 222 HB2 -0.22 -0.06 0.01 -0.04 2.28 1.97 1zgaA1 PRO 222 HB3 -0.07 0.13 0.10 -0.04 2.02 2.13 1zgaA1 PRO 222 HG2 -0.01 -0.05 -0.00 -0.04 2.03 1.93 1zgaA1 PRO 222 HG3 -0.04 0.02 -0.02 -0.04 2.03 1.95 1zgaA1 PRO 222 HD2 0.02 0.17 -0.08 -0.04 3.68 3.76 1zgaA1 PRO 222 HD3 -0.05 0.20 -0.47 -0.04 3.65 3.29 1zgaA1 HIS 223 H 0.19 0.08 -0.38 -0.55 8.41 7.75 1zgaA1 HIS 223 HA 0.04 0.12 0.67 -0.75 4.63 4.71 1zgaA1 HIS 223 HB2 0.08 0.02 -0.01 -0.04 3.26 3.31 1zgaA1 HIS 223 HB3 0.05 0.00 0.07 -0.04 3.20 3.28 1zgaA1 HIS 223 HD2 0.04 0.03 -0.04 -0.04 6.97 6.95 1zgaA1 HIS 223 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 1zgaA1 LEU 224 H 0.22 0.30 -0.27 -0.55 8.37 8.08 1zgaA1 LEU 224 HA 0.11 0.13 0.44 -0.75 4.35 4.28 1zgaA1 LEU 224 HB2 0.12 -0.03 -0.01 -0.04 1.64 1.68 1zgaA1 LEU 224 HB3 0.13 0.07 0.01 -0.04 1.64 1.81 1zgaA1 LEU 224 HG 0.03 0.01 -0.54 -0.04 1.64 1.10 1zgaA1 LEU 224 HD13 0.02 0.05 -0.50 -0.04 0.93 0.45 1zgaA1 LEU 224 HD23 -0.03 -0.03 -0.19 -0.04 0.89 0.60 1zgaA1 LYS 225 H 0.08 0.59 0.30 -0.55 8.42 8.83 1zgaA1 LYS 225 HA 0.10 0.08 0.69 -0.75 4.32 4.43 1zgaA1 LYS 225 HB2 0.05 0.01 0.16 -0.04 1.87 2.04 1zgaA1 LYS 225 HB3 0.05 0.24 0.39 -0.04 1.79 2.42 1zgaA1 LYS 225 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 1zgaA1 LYS 225 HG3 0.02 -0.17 -0.05 -0.04 1.46 1.22 1zgaA1 LYS 225 HD2 0.03 0.13 -0.36 -0.04 1.69 1.45 1zgaA1 LYS 225 HD3 0.02 0.09 -0.04 -0.04 1.68 1.72 1zgaA1 LYS 225 HE2 0.00 -0.07 -0.27 -0.04 2.99 2.62 1zgaA1 LYS 225 HE3 0.01 -0.02 -0.20 -0.04 2.99 2.74 1zgaA1 CYS 226 H 0.17 0.79 0.33 -0.55 8.50 9.24 1zgaA1 CYS 226 HA -0.02 0.30 1.15 -0.75 4.58 5.25 1zgaA1 CYS 226 HB2 -0.04 0.05 0.15 -0.04 2.97 3.09 1zgaA1 CYS 226 HB3 -0.14 -0.15 -0.05 -0.04 2.97 2.59 1zgaA1 THR 227 H -0.04 0.66 0.45 -0.55 8.28 8.80 1zgaA1 THR 227 HA -0.08 0.25 1.04 -0.75 4.39 4.85 1zgaA1 THR 227 HB -0.03 -0.06 0.13 -0.04 4.32 4.33 1zgaA1 THR 227 HG23 0.00 -0.02 -0.31 -0.04 1.22 0.85 1zgaA1 VAL 228 H -0.28 0.72 0.31 -0.55 8.24 8.44 1zgaA1 VAL 228 HA -0.07 0.05 0.83 -0.75 4.13 4.18 1zgaA1 VAL 228 HB -0.68 0.07 0.13 -0.04 2.12 1.60 1zgaA1 VAL 228 HG13 0.06 -0.03 -0.32 -0.04 0.97 0.63 1zgaA1 VAL 228 HG23 -0.34 -0.00 -0.08 -0.04 0.95 0.49 1zgaA1 PHE 229 H 0.12 0.49 0.21 -0.55 8.34 8.61 1zgaA1 PHE 229 HA 0.01 0.40 1.06 -0.75 4.62 5.34 1zgaA1 PHE 229 HB2 -0.03 0.04 -0.09 -0.04 3.15 3.03 1zgaA1 PHE 229 HB3 -0.03 -0.10 0.03 -0.04 3.06 2.92 1zgaA1 PHE 229 HD2 -0.02 0.04 -0.06 -0.04 7.28 7.20 1zgaA1 PHE 229 HE2 -0.03 -0.00 -0.32 -0.04 7.38 6.99 1zgaA1 PHE 229 HZ -0.01 -0.11 -0.30 -0.04 7.32 6.85 1zgaA1 ASP 230 H -0.32 0.67 0.37 -0.55 8.40 8.58 1zgaA1 ASP 230 HA -0.35 -0.01 0.63 -0.75 4.63 4.15 1zgaA1 ASP 230 HB2 -0.03 0.04 -0.38 -0.04 2.71 2.30 1zgaA1 ASP 230 HB3 -0.05 0.11 0.01 -0.04 2.70 2.73 1zgaA1 GLN 231 H -0.11 0.08 0.24 -0.55 8.47 8.13 1zgaA1 GLN 231 HA -0.13 0.41 0.70 -0.75 4.36 4.60 1zgaA1 GLN 231 HB2 -0.03 -0.11 0.17 -0.04 2.15 2.15 1zgaA1 GLN 231 HB3 -0.02 0.02 0.18 -0.04 2.02 2.16 1zgaA1 GLN 231 HG2 -0.02 0.09 0.17 -0.04 2.40 2.59 1zgaA1 GLN 231 HG3 -0.02 -0.05 0.19 -0.04 2.39 2.47 1zgaA1 GLN 231 HE21 0.05 0.05 0.05 -0.04 6.97 7.08 1zgaA1 GLN 231 HE22 0.04 -0.02 0.08 -0.04 7.69 7.75 1zgaA1 PRO 232 HA 0.00 0.14 0.46 -0.51 4.44 4.53 1zgaA1 PRO 232 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 1zgaA1 PRO 232 HB3 0.01 0.11 0.07 -0.04 2.02 2.18 1zgaA1 PRO 232 HG2 0.02 0.07 0.04 -0.04 2.03 2.11 1zgaA1 PRO 232 HG3 0.02 0.09 -0.08 -0.04 2.03 2.01 1zgaA1 PRO 232 HD2 -0.01 0.06 0.23 -0.04 3.68 3.93 1zgaA1 PRO 232 HD3 -0.04 0.32 0.31 -0.04 3.65 4.20 1zgaA1 GLN 233 H -0.01 0.09 -0.15 -0.55 8.47 7.87 1zgaA1 GLN 233 HA -0.01 0.13 0.41 -0.75 4.36 4.14 1zgaA1 GLN 233 HB2 -0.01 0.06 0.02 -0.04 2.15 2.18 1zgaA1 GLN 233 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1zgaA1 GLN 233 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 1zgaA1 GLN 233 HG3 -0.00 0.05 -0.01 -0.04 2.39 2.39 1zgaA1 GLN 233 HE21 0.01 0.04 0.07 -0.04 6.97 7.05 1zgaA1 GLN 233 HE22 0.01 0.03 0.05 -0.04 7.69 7.73 1zgaA1 VAL 234 H -0.02 0.10 -0.33 -0.55 8.24 7.44 1zgaA1 VAL 234 HA -0.01 0.15 0.63 -0.75 4.13 4.15 1zgaA1 VAL 234 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 1zgaA1 VAL 234 HG13 -0.03 -0.01 0.13 -0.04 0.97 1.02 1zgaA1 VAL 234 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 1zgaA1 VAL 235 H -0.00 0.45 -0.07 -0.55 8.24 8.07 1zgaA1 VAL 235 HA 0.02 0.12 0.45 -0.75 4.13 3.97 1zgaA1 VAL 235 HB 0.04 0.02 -0.11 -0.04 2.12 2.03 1zgaA1 VAL 235 HG13 0.14 0.03 -0.37 -0.04 0.97 0.73 1zgaA1 VAL 235 HG23 0.16 -0.01 -0.15 -0.04 0.95 0.91 1zgaA1 GLY 236 H -0.01 0.35 -0.21 -0.55 8.43 8.02 1zgaA1 GLY 236 HA2 -0.02 0.04 0.29 -0.51 4.01 3.81 1zgaA1 GLY 236 HA3 -0.05 -0.06 0.30 -0.51 4.01 3.70 1zgaA1 ASN 237 H -0.06 0.07 0.18 -0.55 8.53 8.18 1zgaA1 ASN 237 HA -0.02 0.17 0.69 -0.75 4.76 4.85 1zgaA1 ASN 237 HB2 -0.04 -0.02 0.03 -0.04 2.88 2.81 1zgaA1 ASN 237 HB3 -0.02 0.01 0.11 -0.04 2.79 2.85 1zgaA1 ASN 237 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.96 1zgaA1 ASN 237 HD22 -0.03 0.01 0.04 -0.04 7.74 7.71 1zgaA1 LEU 238 H -0.16 0.12 -0.03 -0.55 8.37 7.75 1zgaA1 LEU 238 HA -0.24 -0.12 0.37 -0.75 4.35 3.61 1zgaA1 LEU 238 HB2 -0.63 0.17 0.07 -0.04 1.64 1.20 1zgaA1 LEU 238 HB3 -1.44 0.02 -0.04 -0.04 1.64 0.14 1zgaA1 LEU 238 HG -0.26 -0.04 0.08 -0.04 1.64 1.37 1zgaA1 LEU 238 HD13 -0.46 -0.00 0.05 -0.04 0.93 0.47 1zgaA1 LEU 238 HD23 -0.28 -0.02 0.06 -0.04 0.89 0.61 1zgaA1 THR 239 H -0.12 0.04 0.21 -0.55 8.28 7.86 1zgaA1 THR 239 HA 0.09 0.18 0.93 -0.75 4.39 4.84 1zgaA1 THR 239 HB 0.04 -0.02 0.14 -0.04 4.32 4.45 1zgaA1 THR 239 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 1zgaA1 GLY 240 H 0.12 0.11 0.11 -0.55 8.43 8.22 1zgaA1 GLY 240 HA2 0.20 0.13 0.81 -0.51 4.01 4.65 1zgaA1 GLY 240 HA3 0.18 0.25 0.31 -0.51 4.01 4.24 1zgaA1 ASN 241 H 0.04 0.55 0.36 -0.55 8.53 8.93 1zgaA1 ASN 241 HA 0.02 0.13 0.64 -0.75 4.76 4.79 1zgaA1 ASN 241 HB2 -0.03 -0.17 0.22 -0.04 2.88 2.86 1zgaA1 ASN 241 HB3 -0.00 0.13 0.01 -0.04 2.79 2.88 1zgaA1 ASN 241 HD21 -0.04 0.05 -0.10 -0.04 7.03 6.90 1zgaA1 ASN 241 HD22 0.01 0.06 -0.23 -0.04 7.74 7.54 1zgaA1 GLU 242 H -0.02 0.14 0.16 -0.55 8.60 8.34 1zgaA1 GLU 242 HA 0.00 0.06 0.37 -0.75 4.29 3.97 1zgaA1 GLU 242 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.15 1zgaA1 GLU 242 HB3 -0.00 0.07 0.04 -0.04 1.99 2.05 1zgaA1 GLU 242 HG2 -0.00 0.03 0.07 -0.04 2.34 2.39 1zgaA1 GLU 242 HG3 0.00 0.01 0.09 -0.04 2.34 2.40 1zgaA1 ASN 243 H -0.07 0.03 -0.18 -0.55 8.53 7.77 1zgaA1 ASN 243 HA 0.02 0.21 0.87 -0.75 4.76 5.10 1zgaA1 ASN 243 HB2 -0.19 -0.03 0.05 -0.04 2.88 2.68 1zgaA1 ASN 243 HB3 0.02 0.26 0.10 -0.04 2.79 3.13 1zgaA1 ASN 243 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.92 1zgaA1 ASN 243 HD22 -0.11 0.28 0.09 -0.04 7.74 7.95 1zgaA1 LEU 244 H -0.00 0.42 -0.29 -0.55 8.37 7.95 1zgaA1 LEU 244 HA 0.05 0.40 0.93 -0.75 4.35 4.98 1zgaA1 LEU 244 HB2 0.04 0.11 -0.14 -0.04 1.64 1.61 1zgaA1 LEU 244 HB3 0.00 -0.20 0.05 -0.04 1.64 1.46 1zgaA1 LEU 244 HG -0.01 -0.03 -0.34 -0.04 1.64 1.23 1zgaA1 LEU 244 HD13 -0.20 0.02 -0.04 -0.04 0.93 0.67 1zgaA1 LEU 244 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.91 1zgaA1 ASN 245 H -0.10 0.52 0.36 -0.55 8.53 8.76 1zgaA1 ASN 245 HA 0.11 0.09 0.73 -0.75 4.76 4.94 1zgaA1 ASN 245 HB2 0.07 0.03 0.07 -0.04 2.88 3.00 1zgaA1 ASN 245 HB3 0.03 0.09 -0.13 -0.04 2.79 2.74 1zgaA1 ASN 245 HD21 0.00 -0.02 -0.15 -0.04 7.03 6.82 1zgaA1 ASN 245 HD22 0.02 0.02 -0.12 -0.04 7.74 7.62 1zgaA1 PHE 246 H 0.31 0.27 0.13 -0.55 8.34 8.50 1zgaA1 PHE 246 HA 0.06 0.19 1.02 -0.75 4.62 5.13 1zgaA1 PHE 246 HB2 0.03 0.27 0.00 -0.04 3.15 3.41 1zgaA1 PHE 246 HB3 0.03 -0.02 -0.06 -0.04 3.06 2.97 1zgaA1 PHE 246 HD2 0.02 -0.03 -0.30 -0.04 7.28 6.93 1zgaA1 PHE 246 HE2 0.02 -0.01 -0.34 -0.04 7.38 7.01 1zgaA1 PHE 246 HZ 0.03 0.03 -0.12 -0.04 7.32 7.22 1zgaA1 VAL 247 H 0.20 0.62 0.26 -0.55 8.24 8.77 1zgaA1 VAL 247 HA 0.16 0.17 0.89 -0.75 4.13 4.60 1zgaA1 VAL 247 HB 0.26 -0.06 -0.01 -0.04 2.12 2.27 1zgaA1 VAL 247 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.92 1zgaA1 VAL 247 HG23 0.06 0.00 -0.27 -0.04 0.95 0.70 1zgaA1 GLY 248 H 0.13 0.21 0.13 -0.55 8.43 8.35 1zgaA1 GLY 248 HA2 -0.02 0.28 0.79 -0.51 4.01 4.55 1zgaA1 GLY 248 HA3 0.05 -0.02 0.28 -0.51 4.01 3.81 1zgaA1 GLY 249 H -0.22 0.63 0.38 -0.55 8.43 8.68 1zgaA1 GLY 249 HA2 0.11 0.07 0.41 -0.51 4.01 4.09 1zgaA1 GLY 249 HA3 0.41 0.09 0.33 -0.51 4.01 4.33 1zgaA1 ASP 250 H 0.21 0.28 0.12 -0.55 8.40 8.47 1zgaA1 ASP 250 HA 0.02 0.13 0.94 -0.75 4.63 4.98 1zgaA1 ASP 250 HB2 0.08 0.07 0.01 -0.04 2.71 2.83 1zgaA1 ASP 250 HB3 0.10 0.04 0.19 -0.04 2.70 3.00 1zgaA1 MET 251 H -0.05 0.17 0.05 -0.55 8.47 8.10 1zgaA1 MET 251 HA 0.26 0.34 0.26 -0.75 4.52 4.63 1zgaA1 MET 251 HB2 -0.12 0.07 0.02 -0.04 2.15 2.08 1zgaA1 MET 251 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.01 1zgaA1 MET 251 HG2 -0.41 -0.11 0.02 -0.04 2.63 2.09 1zgaA1 MET 251 HG3 -1.10 0.05 -0.26 -0.04 2.56 1.21 1zgaA1 MET 251 HE3 -0.26 0.01 -0.10 -0.04 2.10 1.70 1zgaA1 PHE 252 H 0.11 -0.03 -0.51 -0.55 8.34 7.36 1zgaA1 PHE 252 HA -0.08 0.16 0.46 -0.75 4.62 4.39 1zgaA1 PHE 252 HB2 -0.08 -0.03 -0.03 -0.04 3.15 2.97 1zgaA1 PHE 252 HB3 -0.09 0.04 0.04 -0.04 3.06 3.01 1zgaA1 PHE 252 HD2 -0.18 -0.02 -0.00 -0.04 7.28 7.04 1zgaA1 PHE 252 HE2 -0.55 -0.00 -0.00 -0.04 7.38 6.78 1zgaA1 PHE 252 HZ -3.13 0.01 -0.06 -0.04 7.32 4.10 1zgaA1 LYS 253 H 0.11 0.44 -0.15 -0.55 8.42 8.27 1zgaA1 LYS 253 HA 0.06 0.13 0.76 -0.75 4.32 4.52 1zgaA1 LYS 253 HB2 0.09 0.04 0.21 -0.04 1.87 2.17 1zgaA1 LYS 253 HB3 0.05 0.00 0.03 -0.04 1.79 1.83 1zgaA1 LYS 253 HG2 0.05 0.04 -0.02 -0.04 1.46 1.50 1zgaA1 LYS 253 HG3 0.09 -0.13 -0.11 -0.04 1.46 1.27 1zgaA1 LYS 253 HD2 0.07 -0.07 0.05 -0.04 1.69 1.70 1zgaA1 LYS 253 HD3 0.05 0.03 0.01 -0.04 1.68 1.74 1zgaA1 LYS 253 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1zgaA1 LYS 253 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.93 1zgaA1 SER 254 H 0.08 0.44 0.16 -0.55 8.46 8.59 1zgaA1 SER 254 HA -0.03 0.13 0.33 -0.75 4.49 4.16 1zgaA1 SER 254 HB2 -0.06 0.03 0.05 -0.04 3.95 3.93 1zgaA1 SER 254 HB3 -0.01 0.12 -0.31 -0.04 3.93 3.69 1zgaA1 ILE 255 H -0.13 0.34 0.08 -0.55 8.25 7.99 1zgaA1 ILE 255 HA -0.75 0.09 0.77 -0.75 4.18 3.54 1zgaA1 ILE 255 HB -0.11 0.12 -0.03 -0.04 1.89 1.83 1zgaA1 ILE 255 HG12 0.06 -0.08 -0.11 -0.04 1.49 1.32 1zgaA1 ILE 255 HG13 -0.04 -0.03 -0.50 -0.04 1.21 0.60 1zgaA1 ILE 255 HG23 -0.16 0.05 -0.12 -0.04 0.93 0.66 1zgaA1 ILE 255 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.62 1zgaA1 PRO 256 HA -0.22 -0.02 0.36 -0.51 4.44 4.04 1zgaA1 PRO 256 HB2 -0.20 0.03 -0.07 -0.04 2.28 2.00 1zgaA1 PRO 256 HB3 -0.16 0.05 0.02 -0.04 2.02 1.88 1zgaA1 PRO 256 HG2 -0.34 0.01 -0.07 -0.04 2.03 1.59 1zgaA1 PRO 256 HG3 -0.41 0.03 -0.05 -0.04 2.03 1.56 1zgaA1 PRO 256 HD2 -0.91 0.06 0.07 -0.04 3.68 2.85 1zgaA1 PRO 256 HD3 -2.17 0.10 0.06 -0.04 3.65 1.60 1zgaA1 SER 257 H -0.16 -0.00 0.18 -0.55 8.46 7.93 1zgaA1 SER 257 HA -0.07 0.30 0.69 -0.75 4.49 4.65 1zgaA1 SER 257 HB2 -0.62 0.07 0.13 -0.04 3.95 3.49 1zgaA1 SER 257 HB3 -0.26 -0.05 0.16 -0.04 3.93 3.74 1zgaA1 ALA 258 H 0.17 0.68 0.27 -0.55 8.40 8.98 1zgaA1 ALA 258 HA 0.08 0.02 0.39 -0.75 4.34 4.07 1zgaA1 ALA 258 HB3 -0.00 0.03 -0.25 -0.04 1.41 1.15 1zgaA1 ASP 259 H 0.03 0.07 0.09 -0.55 8.40 8.05 1zgaA1 ASP 259 HA -0.05 0.05 0.49 -0.75 4.63 4.37 1zgaA1 ASP 259 HB2 -0.01 0.24 0.34 -0.04 2.71 3.23 1zgaA1 ASP 259 HB3 -0.04 0.10 0.14 -0.04 2.70 2.86 1zgaA1 ALA 260 H -0.01 0.13 -0.12 -0.55 8.40 7.85 1zgaA1 ALA 260 HA -0.05 0.36 0.87 -0.75 4.34 4.77 1zgaA1 ALA 260 HB3 -0.10 -0.01 -0.04 -0.04 1.41 1.23 1zgaA1 VAL 261 H -0.06 0.49 0.41 -0.55 8.24 8.53 1zgaA1 VAL 261 HA -0.03 0.16 1.06 -0.75 4.13 4.57 1zgaA1 VAL 261 HB -0.03 -0.06 0.18 -0.04 2.12 2.17 1zgaA1 VAL 261 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 1zgaA1 VAL 261 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 1zgaA1 LEU 262 H -0.02 0.75 0.40 -0.55 8.37 8.96 1zgaA1 LEU 262 HA -0.05 0.21 1.02 -0.75 4.35 4.78 1zgaA1 LEU 262 HB2 0.05 0.05 -0.02 -0.04 1.64 1.67 1zgaA1 LEU 262 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.75 1zgaA1 LEU 262 HG -0.07 -0.14 -0.25 -0.04 1.64 1.14 1zgaA1 LEU 262 HD13 0.05 0.04 -0.09 -0.04 0.93 0.88 1zgaA1 LEU 262 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1zgaA1 LEU 263 H -0.07 0.89 0.28 -0.55 8.37 8.93 1zgaA1 LEU 263 HA -0.02 0.18 0.85 -0.75 4.35 4.61 1zgaA1 LEU 263 HB2 -0.05 0.01 0.21 -0.04 1.64 1.77 1zgaA1 LEU 263 HB3 0.02 -0.17 0.09 -0.04 1.64 1.54 1zgaA1 LEU 263 HG -0.04 0.05 -0.38 -0.04 1.64 1.23 1zgaA1 LEU 263 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.73 1zgaA1 LEU 263 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 1zgaA1 LYS 264 H -0.10 0.31 -0.04 -0.55 8.42 8.04 1zgaA1 LYS 264 HA -0.16 0.08 0.92 -0.75 4.32 4.41 1zgaA1 LYS 264 HB2 -0.40 0.01 0.00 -0.04 1.87 1.45 1zgaA1 LYS 264 HB3 -0.37 0.03 0.09 -0.04 1.79 1.50 1zgaA1 LYS 264 HG2 -1.20 0.01 -0.22 -0.04 1.46 0.02 1zgaA1 LYS 264 HG3 -1.13 0.01 -0.02 -0.04 1.46 0.27 1zgaA1 LYS 264 HD2 -1.66 0.02 -0.05 -0.04 1.69 -0.04 1zgaA1 LYS 264 HD3 -1.07 -0.04 -0.05 -0.04 1.68 0.47 1zgaA1 LYS 264 HE2 -1.64 0.01 -0.04 -0.04 2.99 1.27 1zgaA1 LYS 264 HE3 -2.01 0.03 -0.02 -0.04 2.99 0.94 1zgaA1 TRP 265 H 0.26 0.79 0.41 -0.55 7.97 8.88 1zgaA1 TRP 265 HA 0.26 -0.02 0.43 -0.75 4.62 4.54 1zgaA1 TRP 265 HB2 0.04 0.16 0.03 -0.04 3.23 3.42 1zgaA1 TRP 265 HB3 0.23 -0.04 0.21 -0.04 3.23 3.60 1zgaA1 TRP 265 HD1 0.03 0.16 0.06 -0.04 7.22 7.43 1zgaA1 TRP 265 HE1 -0.06 -0.00 -0.08 -0.04 10.20 10.02 1zgaA1 TRP 265 HE3 0.02 0.01 -0.04 -0.04 7.59 7.54 1zgaA1 TRP 265 HZ2 -0.04 0.07 -0.08 -0.04 7.44 7.35 1zgaA1 TRP 265 HZ3 -0.01 -0.02 -0.07 -0.04 7.13 6.99 1zgaA1 TRP 265 HH2 -0.02 0.03 -0.30 -0.04 7.19 6.86 1zgaA1 VAL 266 H 0.21 0.03 -0.47 -0.55 8.24 7.46 1zgaA1 VAL 266 HA 0.17 0.28 0.87 -0.75 4.13 4.70 1zgaA1 VAL 266 HB 0.11 -0.10 -0.08 -0.04 2.12 2.01 1zgaA1 VAL 266 HG13 0.16 -0.00 -0.25 -0.04 0.97 0.84 1zgaA1 VAL 266 HG23 0.07 0.10 -0.11 -0.04 0.95 0.97 1zgaA1 LEU 267 H 0.26 0.09 0.01 -0.55 8.37 8.19 1zgaA1 LEU 267 HA 0.44 0.16 0.45 -0.75 4.35 4.64 1zgaA1 LEU 267 HB2 0.55 -0.01 -0.01 -0.04 1.64 2.13 1zgaA1 LEU 267 HB3 0.40 0.05 0.04 -0.04 1.64 2.09 1zgaA1 LEU 267 HG 0.17 -0.06 -0.01 -0.04 1.64 1.70 1zgaA1 LEU 267 HD13 0.24 0.02 -0.07 -0.04 0.93 1.08 1zgaA1 LEU 267 HD23 0.12 0.02 -0.08 -0.04 0.89 0.90 1zgaA1 HIS 268 H 0.33 0.06 -0.35 -0.55 8.41 7.90 1zgaA1 HIS 268 HA 0.17 0.16 0.51 -0.75 4.63 4.71 1zgaA1 HIS 268 HB2 0.16 0.09 0.19 -0.04 3.26 3.66 1zgaA1 HIS 268 HB3 0.28 -0.11 0.10 -0.04 3.20 3.42 1zgaA1 HIS 268 HD2 0.20 -0.13 0.00 -0.04 6.97 7.00 1zgaA1 HIS 268 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.61 1zgaA1 ASP 269 H -0.10 0.22 -0.58 -0.55 8.40 7.39 1zgaA1 ASP 269 HA -0.21 0.16 0.71 -0.75 4.63 4.53 1zgaA1 ASP 269 HB2 -0.49 0.13 0.03 -0.04 2.71 2.33 1zgaA1 ASP 269 HB3 -0.57 -0.04 0.14 -0.04 2.70 2.19 1zgaA1 TRP 270 H 0.19 0.43 -0.35 -0.55 7.97 7.69 1zgaA1 TRP 270 HA 0.06 0.16 1.01 -0.75 4.62 5.10 1zgaA1 TRP 270 HB2 0.10 0.04 -0.01 -0.04 3.23 3.31 1zgaA1 TRP 270 HB3 0.14 -0.13 -0.05 -0.04 3.23 3.15 1zgaA1 TRP 270 HD1 0.06 0.19 -0.05 -0.04 7.22 7.37 1zgaA1 TRP 270 HE1 0.05 -0.00 -0.05 -0.04 10.20 10.15 1zgaA1 TRP 270 HE3 0.11 -0.11 0.05 -0.04 7.59 7.61 1zgaA1 TRP 270 HZ2 0.18 -0.03 -0.01 -0.04 7.44 7.54 1zgaA1 TRP 270 HZ3 -0.04 -0.02 0.02 -0.04 7.13 7.05 1zgaA1 TRP 270 HH2 0.10 -0.02 0.00 -0.04 7.19 7.23 1zgaA1 ASN 271 H 0.31 0.08 0.12 -0.55 8.53 8.49 1zgaA1 ASN 271 HA 0.09 0.20 0.43 -0.75 4.76 4.72 1zgaA1 ASN 271 HB2 0.07 -0.03 0.17 -0.04 2.88 3.05 1zgaA1 ASN 271 HB3 0.09 0.14 0.12 -0.04 2.79 3.09 1zgaA1 ASN 271 HD21 0.13 0.03 0.03 -0.04 7.03 7.18 1zgaA1 ASN 271 HD22 0.11 0.12 0.06 -0.04 7.74 7.98 1zgaA1 ASP 272 H 0.05 0.18 0.14 -0.55 8.40 8.23 1zgaA1 ASP 272 HA 0.04 0.14 0.35 -0.75 4.63 4.40 1zgaA1 ASP 272 HB2 0.03 -0.01 0.10 -0.04 2.71 2.78 1zgaA1 ASP 272 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1zgaA1 GLU 273 H 0.07 0.07 -0.13 -0.55 8.60 8.07 1zgaA1 GLU 273 HA 0.06 0.14 0.35 -0.75 4.29 4.09 1zgaA1 GLU 273 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 1zgaA1 GLU 273 HB3 0.07 -0.06 0.05 -0.04 1.99 2.01 1zgaA1 GLU 273 HG2 0.04 0.02 -0.11 -0.04 2.34 2.26 1zgaA1 GLU 273 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1zgaA1 GLN 274 H 0.15 0.04 -0.22 -0.55 8.47 7.89 1zgaA1 GLN 274 HA 0.14 0.10 0.43 -0.75 4.36 4.28 1zgaA1 GLN 274 HB2 0.43 0.00 0.05 -0.04 2.15 2.59 1zgaA1 GLN 274 HB3 0.12 0.04 0.01 -0.04 2.02 2.15 1zgaA1 GLN 274 HG2 0.17 -0.09 0.04 -0.04 2.40 2.48 1zgaA1 GLN 274 HG3 0.41 0.05 0.04 -0.04 2.39 2.85 1zgaA1 GLN 274 HE21 -0.09 0.07 -0.06 -0.04 6.97 6.85 1zgaA1 GLN 274 HE22 0.02 -0.09 -0.11 -0.04 7.69 7.48 1zgaA1 SER 275 H 0.17 0.56 -0.28 -0.55 8.46 8.36 1zgaA1 SER 275 HA 0.06 -0.00 0.37 -0.75 4.49 4.17 1zgaA1 SER 275 HB2 0.12 0.04 0.02 -0.04 3.95 4.08 1zgaA1 SER 275 HB3 0.16 -0.07 -0.06 -0.04 3.93 3.92 1zgaA1 LEU 276 H 0.08 0.50 -0.29 -0.55 8.37 8.12 1zgaA1 LEU 276 HA 0.09 0.04 0.38 -0.75 4.35 4.11 1zgaA1 LEU 276 HB2 0.07 0.04 0.10 -0.04 1.64 1.80 1zgaA1 LEU 276 HB3 0.06 0.10 0.13 -0.04 1.64 1.89 1zgaA1 LEU 276 HG 0.06 0.00 -0.18 -0.04 1.64 1.48 1zgaA1 LEU 276 HD13 0.09 0.00 -0.16 -0.04 0.93 0.82 1zgaA1 LEU 276 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 1zgaA1 LYS 277 H 0.07 0.34 -0.17 -0.55 8.42 8.11 1zgaA1 LYS 277 HA 0.04 0.06 0.39 -0.75 4.32 4.06 1zgaA1 LYS 277 HB2 0.17 0.07 0.16 -0.04 1.87 2.23 1zgaA1 LYS 277 HB3 0.12 0.06 0.03 -0.04 1.79 1.96 1zgaA1 LYS 277 HG2 0.06 0.01 0.05 -0.04 1.46 1.54 1zgaA1 LYS 277 HG3 0.08 0.16 0.11 -0.04 1.46 1.77 1zgaA1 LYS 277 HD2 0.17 -0.07 0.03 -0.04 1.69 1.78 1zgaA1 LYS 277 HD3 0.12 0.08 0.04 -0.04 1.68 1.87 1zgaA1 LYS 277 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1zgaA1 LYS 277 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 1zgaA1 ILE 278 H -0.09 0.41 -0.20 -0.55 8.25 7.82 1zgaA1 ILE 278 HA -0.21 0.13 0.31 -0.75 4.18 3.65 1zgaA1 ILE 278 HB -0.13 0.10 0.06 -0.04 1.89 1.89 1zgaA1 ILE 278 HG12 -0.88 -0.06 -0.14 -0.04 1.49 0.37 1zgaA1 ILE 278 HG13 -0.67 0.13 0.01 -0.04 1.21 0.65 1zgaA1 ILE 278 HG23 -0.13 -0.02 -0.20 -0.04 0.93 0.54 1zgaA1 ILE 278 HD13 -0.78 -0.04 -0.15 -0.04 0.88 -0.13 1zgaA1 LEU 279 H 0.04 0.52 -0.25 -0.55 8.37 8.13 1zgaA1 LEU 279 HA 0.11 -0.01 0.41 -0.75 4.35 4.10 1zgaA1 LEU 279 HB2 0.15 0.13 0.12 -0.04 1.64 2.00 1zgaA1 LEU 279 HB3 0.33 -0.00 -0.04 -0.04 1.64 1.88 1zgaA1 LEU 279 HG 0.11 0.02 -0.02 -0.04 1.64 1.71 1zgaA1 LEU 279 HD13 0.17 -0.02 -0.20 -0.04 0.93 0.84 1zgaA1 LEU 279 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1zgaA1 LYS 280 H 0.06 0.57 -0.15 -0.55 8.42 8.35 1zgaA1 LYS 280 HA -0.01 0.14 0.55 -0.75 4.32 4.24 1zgaA1 LYS 280 HB2 0.02 0.07 0.20 -0.04 1.87 2.12 1zgaA1 LYS 280 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.73 1zgaA1 LYS 280 HG2 -0.01 0.16 0.12 -0.04 1.46 1.69 1zgaA1 LYS 280 HG3 0.05 0.08 0.07 -0.04 1.46 1.62 1zgaA1 LYS 280 HD2 0.03 -0.08 -0.08 -0.04 1.69 1.51 1zgaA1 LYS 280 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1zgaA1 LYS 280 HE2 0.01 0.09 0.01 -0.04 2.99 3.06 1zgaA1 LYS 280 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 1zgaA1 ASN 281 H -0.00 0.64 -0.09 -0.55 8.53 8.53 1zgaA1 ASN 281 HA -0.02 0.03 0.41 -0.75 4.76 4.43 1zgaA1 ASN 281 HB2 -0.05 0.13 0.03 -0.04 2.88 2.95 1zgaA1 ASN 281 HB3 -0.04 -0.19 -0.09 -0.04 2.79 2.43 1zgaA1 ASN 281 HD21 0.02 0.26 -0.59 -0.04 7.03 6.68 1zgaA1 ASN 281 HD22 -0.06 0.53 -0.10 -0.04 7.74 8.06 1zgaA1 SER 282 H 0.04 0.30 -0.58 -0.55 8.46 7.69 1zgaA1 SER 282 HA 0.01 0.03 0.47 -0.75 4.49 4.26 1zgaA1 SER 282 HB2 0.15 0.17 0.14 -0.04 3.95 4.36 1zgaA1 SER 282 HB3 0.07 -0.07 -0.04 -0.04 3.93 3.85 1zgaA1 LYS 283 H 0.10 0.47 -0.16 -0.55 8.42 8.27 1zgaA1 LYS 283 HA 0.11 0.04 0.35 -0.75 4.32 4.07 1zgaA1 LYS 283 HB2 -0.74 0.02 0.04 -0.04 1.87 1.14 1zgaA1 LYS 283 HB3 -0.20 0.16 0.15 -0.04 1.79 1.86 1zgaA1 LYS 283 HG2 -0.18 -0.05 -0.23 -0.04 1.46 0.96 1zgaA1 LYS 283 HG3 -0.33 -0.06 -0.05 -0.04 1.46 0.97 1zgaA1 LYS 283 HD2 -0.90 -0.04 -0.24 -0.04 1.69 0.47 1zgaA1 LYS 283 HD3 -0.35 0.11 0.01 -0.04 1.68 1.41 1zgaA1 LYS 283 HE2 -0.20 0.09 -0.01 -0.04 2.99 2.83 1zgaA1 LYS 283 HE3 -0.15 -0.06 -0.04 -0.04 2.99 2.69 1zgaA1 GLU 284 H -0.02 0.43 -0.26 -0.55 8.60 8.20 1zgaA1 GLU 284 HA -0.01 0.02 0.49 -0.75 4.29 4.03 1zgaA1 GLU 284 HB2 -0.03 0.02 0.09 -0.04 2.09 2.14 1zgaA1 GLU 284 HB3 -0.02 0.10 0.13 -0.04 1.99 2.16 1zgaA1 GLU 284 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.26 1zgaA1 GLU 284 HG3 -0.03 0.01 -0.24 -0.04 2.34 2.04 1zgaA1 ALA 285 H 0.00 0.34 -0.37 -0.55 8.40 7.83 1zgaA1 ALA 285 HA -0.03 0.00 0.37 -0.75 4.34 3.92 1zgaA1 ALA 285 HB3 -0.04 0.08 0.05 -0.04 1.41 1.46 1zgaA1 ILE 286 H 0.06 0.28 -0.63 -0.55 8.25 7.41 1zgaA1 ILE 286 HA 0.14 0.24 0.96 -0.75 4.18 4.77 1zgaA1 ILE 286 HB -0.01 -0.06 0.14 -0.04 1.89 1.92 1zgaA1 ILE 286 HG12 0.08 0.12 0.04 -0.04 1.49 1.68 1zgaA1 ILE 286 HG13 0.04 0.03 -0.34 -0.04 1.21 0.89 1zgaA1 ILE 286 HG23 0.03 0.08 -0.21 -0.04 0.93 0.79 1zgaA1 ILE 286 HD13 0.14 -0.04 -0.29 -0.04 0.88 0.64 1zgaA1 SER 287 H 0.08 0.30 -0.22 -0.55 8.46 8.07 1zgaA1 SER 287 HA 0.00 0.08 0.40 -0.75 4.49 4.21 1zgaA1 SER 287 HB2 0.01 -0.07 0.05 -0.04 3.95 3.91 1zgaA1 SER 287 HB3 0.01 0.07 0.20 -0.04 3.93 4.17 1zgaA1 HIS 288 H 0.38 0.19 -0.17 -0.55 8.41 8.26 1zgaA1 HIS 288 HA -0.01 0.02 0.34 -0.75 4.63 4.23 1zgaA1 HIS 288 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.22 1zgaA1 HIS 288 HB3 -0.02 -0.01 0.07 -0.04 3.20 3.21 1zgaA1 HIS 288 HD2 -0.01 -0.03 -0.15 -0.04 6.97 6.73 1zgaA1 HIS 288 HE1 -0.03 0.25 0.18 -0.04 7.75 8.12 1zgaA1 LYS 289 H -0.69 0.31 -0.44 -0.55 8.42 7.05 1zgaA1 LYS 289 HA -0.24 0.03 0.52 -0.75 4.32 3.87 1zgaA1 LYS 289 HB2 -0.38 0.23 0.15 -0.04 1.87 1.83 1zgaA1 LYS 289 HB3 -0.16 -0.08 0.08 -0.04 1.79 1.58 1zgaA1 LYS 289 HG2 -0.49 -0.07 -0.07 -0.04 1.46 0.79 1zgaA1 LYS 289 HG3 -0.21 -0.02 0.02 -0.04 1.46 1.21 1zgaA1 LYS 289 HD2 -0.11 0.00 0.07 -0.04 1.69 1.62 1zgaA1 LYS 289 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.53 1zgaA1 LYS 289 HE2 -0.07 0.02 0.01 -0.04 2.99 2.91 1zgaA1 LYS 289 HE3 -0.07 -0.05 -0.07 -0.04 2.99 2.76 1zgaA1 GLY 290 H -0.09 0.70 -0.37 -0.55 8.43 8.13 1zgaA1 GLY 290 HA2 -0.02 0.08 0.37 -0.51 4.01 3.93 1zgaA1 GLY 290 HA3 -0.03 -0.06 0.46 -0.51 4.01 3.87 1zgaA1 LYS 291 H -0.01 0.10 0.21 -0.55 8.42 8.17 1zgaA1 LYS 291 HA 0.04 0.11 0.46 -0.75 4.32 4.18 1zgaA1 LYS 291 HB2 0.00 -0.03 0.12 -0.04 1.87 1.91 1zgaA1 LYS 291 HB3 0.02 0.04 0.14 -0.04 1.79 1.94 1zgaA1 LYS 291 HG2 0.00 -0.06 0.09 -0.04 1.46 1.45 1zgaA1 LYS 291 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1zgaA1 LYS 291 HD2 0.03 0.09 0.04 -0.04 1.69 1.81 1zgaA1 LYS 291 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 1zgaA1 LYS 291 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1zgaA1 LYS 291 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1zgaA1 ASP 292 H -0.01 0.24 -0.42 -0.55 8.40 7.66 1zgaA1 ASP 292 HA 0.02 0.06 0.62 -0.75 4.63 4.58 1zgaA1 ASP 292 HB2 -0.04 0.13 0.09 -0.04 2.71 2.85 1zgaA1 ASP 292 HB3 -0.01 -0.06 0.10 -0.04 2.70 2.69 1zgaA1 GLY 293 H -0.02 0.26 -0.28 -0.55 8.43 7.84 1zgaA1 GLY 293 HA2 -0.04 0.18 0.58 -0.51 4.01 4.21 1zgaA1 GLY 293 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 1zgaA1 LYS 294 H -0.06 0.42 0.44 -0.55 8.42 8.67 1zgaA1 LYS 294 HA -0.15 0.20 0.72 -0.75 4.32 4.34 1zgaA1 LYS 294 HB2 -0.55 -0.06 0.09 -0.04 1.87 1.30 1zgaA1 LYS 294 HB3 -0.17 0.17 -0.23 -0.04 1.79 1.52 1zgaA1 LYS 294 HG2 -0.14 0.01 0.04 -0.04 1.46 1.33 1zgaA1 LYS 294 HG3 -0.25 -0.12 -0.30 -0.04 1.46 0.75 1zgaA1 LYS 294 HD2 -0.07 0.08 -0.08 -0.04 1.69 1.58 1zgaA1 LYS 294 HD3 -0.19 0.02 -0.05 -0.04 1.68 1.41 1zgaA1 LYS 294 HE2 -0.30 -0.10 -0.08 -0.04 2.99 2.47 1zgaA1 LYS 294 HE3 -0.29 -0.03 -0.06 -0.04 2.99 2.56 1zgaA1 VAL 295 H -0.32 0.58 0.38 -0.55 8.24 8.32 1zgaA1 VAL 295 HA -0.13 0.09 1.08 -0.75 4.13 4.41 1zgaA1 VAL 295 HB -0.42 -0.04 0.11 -0.04 2.12 1.72 1zgaA1 VAL 295 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.62 1zgaA1 VAL 295 HG23 0.07 0.01 -0.21 -0.04 0.95 0.77 1zgaA1 ILE 296 H -0.15 0.91 0.41 -0.55 8.25 8.86 1zgaA1 ILE 296 HA -0.23 0.34 1.17 -0.75 4.18 4.71 1zgaA1 ILE 296 HB -0.12 -0.10 0.14 -0.04 1.89 1.77 1zgaA1 ILE 296 HG12 -0.32 0.04 -0.14 -0.04 1.49 1.03 1zgaA1 ILE 296 HG13 -0.25 -0.06 -0.35 -0.04 1.21 0.52 1zgaA1 ILE 296 HG23 -0.14 -0.01 -0.20 -0.04 0.93 0.53 1zgaA1 ILE 296 HD13 -0.49 0.02 -0.16 -0.04 0.88 0.20 1zgaA1 ILE 297 H -0.22 0.81 0.36 -0.55 8.25 8.65 1zgaA1 ILE 297 HA -0.14 0.20 1.04 -0.75 4.18 4.52 1zgaA1 ILE 297 HB -0.42 -0.02 0.13 -0.04 1.89 1.53 1zgaA1 ILE 297 HG12 -0.16 -0.01 -0.08 -0.04 1.49 1.20 1zgaA1 ILE 297 HG13 -0.25 0.05 -0.22 -0.04 1.21 0.75 1zgaA1 ILE 297 HG23 -0.52 -0.03 -0.20 -0.04 0.93 0.13 1zgaA1 ILE 297 HD13 -0.29 -0.00 -0.11 -0.04 0.88 0.43 1zgaA1 ILE 298 H -0.06 0.61 0.32 -0.55 8.25 8.57 1zgaA1 ILE 298 HA -0.03 0.39 1.16 -0.75 4.18 4.94 1zgaA1 ILE 298 HB -0.13 -0.16 0.26 -0.04 1.89 1.83 1zgaA1 ILE 298 HG12 0.06 0.10 -0.01 -0.04 1.49 1.60 1zgaA1 ILE 298 HG13 -0.01 -0.05 -0.44 -0.04 1.21 0.67 1zgaA1 ILE 298 HG23 0.07 0.01 -0.05 -0.04 0.93 0.93 1zgaA1 ILE 298 HD13 0.22 0.00 -0.09 -0.04 0.88 0.97 1zgaA1 ASP 299 H -0.03 0.62 0.24 -0.55 8.40 8.68 1zgaA1 ASP 299 HA 0.26 0.06 0.52 -0.75 4.63 4.72 1zgaA1 ASP 299 HB2 0.01 -0.03 -0.26 -0.04 2.71 2.39 1zgaA1 ASP 299 HB3 0.49 0.12 0.05 -0.04 2.70 3.31 1zgaA1 ILE 300 H 0.21 0.11 0.18 -0.55 8.25 8.20 1zgaA1 ILE 300 HA 0.09 0.11 0.79 -0.75 4.18 4.42 1zgaA1 ILE 300 HB 0.17 -0.06 0.13 -0.04 1.89 2.09 1zgaA1 ILE 300 HG12 -0.05 0.12 -0.01 -0.04 1.49 1.51 1zgaA1 ILE 300 HG13 -0.05 -0.11 -0.05 -0.04 1.21 0.96 1zgaA1 ILE 300 HG23 0.20 0.05 -0.13 -0.04 0.93 1.01 1zgaA1 ILE 300 HD13 -0.05 0.02 -0.04 -0.04 0.88 0.76 1zgaA1 SER 301 H 0.17 0.32 0.07 -0.55 8.46 8.47 1zgaA1 SER 301 HA 0.53 0.30 0.63 -0.75 4.49 5.20 1zgaA1 SER 301 HB2 0.05 0.06 -0.26 -0.04 3.95 3.76 1zgaA1 SER 301 HB3 0.11 0.01 -0.03 -0.04 3.93 3.98 1zgaA1 ILE 302 H 0.19 0.55 0.28 -0.55 8.25 8.72 1zgaA1 ILE 302 HA 0.13 0.20 0.75 -0.75 4.18 4.50 1zgaA1 ILE 302 HB 0.09 -0.10 0.06 -0.04 1.89 1.91 1zgaA1 ILE 302 HG12 0.14 0.04 -0.17 -0.04 1.49 1.45 1zgaA1 ILE 302 HG13 0.16 0.03 -0.23 -0.04 1.21 1.12 1zgaA1 ILE 302 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.83 1zgaA1 ILE 302 HD13 0.10 0.02 -0.20 -0.04 0.88 0.76 1zgaA1 ASP 303 H 0.10 0.33 0.10 -0.55 8.40 8.38 1zgaA1 ASP 303 HA 0.09 0.02 0.99 -0.75 4.63 4.98 1zgaA1 ASP 303 HB2 0.10 0.07 -0.04 -0.04 2.71 2.80 1zgaA1 ASP 303 HB3 0.08 0.08 0.19 -0.04 2.70 3.01 1zgaA1 GLU 304 H 0.06 0.18 0.06 -0.55 8.60 8.35 1zgaA1 GLU 304 HA 0.05 0.11 0.37 -0.75 4.29 4.07 1zgaA1 GLU 304 HB2 0.04 -0.01 0.06 -0.04 2.09 2.15 1zgaA1 GLU 304 HB3 0.04 0.09 0.07 -0.04 1.99 2.15 1zgaA1 GLU 304 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 1zgaA1 GLU 304 HG3 0.05 -0.09 0.03 -0.04 2.34 2.30 1zgaA1 THR 305 H 0.05 -0.04 -0.28 -0.55 8.28 7.47 1zgaA1 THR 305 HA 0.04 0.19 0.51 -0.75 4.39 4.37 1zgaA1 THR 305 HB 0.04 0.06 0.08 -0.04 4.32 4.46 1zgaA1 THR 305 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 1zgaA1 SER 306 H 0.05 0.28 -0.42 -0.55 8.46 7.83 1zgaA1 SER 306 HA 0.04 0.02 0.36 -0.75 4.49 4.16 1zgaA1 SER 306 HB2 0.06 -0.02 0.14 -0.04 3.95 4.08 1zgaA1 SER 306 HB3 0.05 0.17 0.07 -0.04 3.93 4.19 1zgaA1 ASP 307 H 0.03 0.13 0.18 -0.55 8.40 8.19 1zgaA1 ASP 307 HA 0.03 0.21 0.62 -0.75 4.63 4.74 1zgaA1 ASP 307 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 1zgaA1 ASP 307 HB3 0.02 0.01 0.15 -0.04 2.70 2.83 1zgaA1 ASP 308 H 0.04 0.05 -0.25 -0.55 8.40 7.69 1zgaA1 ASP 308 HA 0.03 0.20 0.74 -0.75 4.63 4.84 1zgaA1 ASP 308 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 1zgaA1 ASP 308 HB3 0.04 -0.01 0.21 -0.04 2.70 2.90 1zgaA1 ARG 309 H 0.03 0.46 -0.18 -0.55 8.46 8.22 1zgaA1 ARG 309 HA 0.04 0.12 0.31 -0.75 4.34 4.06 1zgaA1 ARG 309 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 1zgaA1 ARG 309 HB3 0.05 0.02 0.03 -0.04 1.80 1.85 1zgaA1 ARG 309 HG2 0.04 0.11 0.04 -0.04 1.67 1.81 1zgaA1 ARG 309 HG3 0.04 0.01 0.05 -0.04 1.67 1.74 1zgaA1 ARG 309 HD2 0.04 0.06 -0.01 -0.04 3.22 3.27 1zgaA1 ARG 309 HD3 0.04 0.05 0.03 -0.04 3.22 3.29 1zgaA1 GLY 310 H 0.03 0.15 -0.17 -0.55 8.43 7.89 1zgaA1 GLY 310 HA2 0.03 0.08 0.36 -0.51 4.01 3.96 1zgaA1 GLY 310 HA3 0.02 0.11 0.26 -0.51 4.01 3.89 1zgaA1 LEU 311 H 0.04 0.18 -0.30 -0.55 8.37 7.75 1zgaA1 LEU 311 HA 0.05 0.10 0.48 -0.75 4.35 4.23 1zgaA1 LEU 311 HB2 0.05 0.01 0.13 -0.04 1.64 1.78 1zgaA1 LEU 311 HB3 0.05 0.13 0.18 -0.04 1.64 1.96 1zgaA1 LEU 311 HG 0.09 -0.05 -0.18 -0.04 1.64 1.45 1zgaA1 LEU 311 HD13 0.13 0.01 0.16 -0.04 0.93 1.19 1zgaA1 LEU 311 HD23 0.07 -0.00 0.03 -0.04 0.89 0.94 1zgaA1 THR 312 H 0.05 0.44 -0.09 -0.55 8.28 8.12 1zgaA1 THR 312 HA 0.07 -0.03 0.41 -0.75 4.39 4.08 1zgaA1 THR 312 HB 0.05 0.17 0.14 -0.04 4.32 4.65 1zgaA1 THR 312 HG23 0.06 -0.04 -0.14 -0.04 1.22 1.06 1zgaA1 GLU 313 H 0.04 0.63 -0.13 -0.55 8.60 8.60 1zgaA1 GLU 313 HA 0.04 0.01 0.39 -0.75 4.29 3.98 1zgaA1 GLU 313 HB2 0.05 0.05 0.08 -0.04 2.09 2.23 1zgaA1 GLU 313 HB3 0.03 0.13 0.13 -0.04 1.99 2.23 1zgaA1 GLU 313 HG2 0.04 -0.03 -0.09 -0.04 2.34 2.21 1zgaA1 GLU 313 HG3 0.06 -0.02 0.02 -0.04 2.34 2.36 1zgaA1 LEU 314 H 0.01 0.57 -0.13 -0.55 8.37 8.28 1zgaA1 LEU 314 HA -0.06 0.01 0.43 -0.75 4.35 3.97 1zgaA1 LEU 314 HB2 -0.04 0.00 0.12 -0.04 1.64 1.68 1zgaA1 LEU 314 HB3 -0.02 0.14 0.24 -0.04 1.64 1.96 1zgaA1 LEU 314 HG -0.44 0.00 -0.25 -0.04 1.64 0.91 1zgaA1 LEU 314 HD13 -0.34 -0.03 0.02 -0.04 0.93 0.54 1zgaA1 LEU 314 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1zgaA1 GLN 315 H 0.02 0.57 -0.18 -0.55 8.47 8.34 1zgaA1 GLN 315 HA 0.03 0.03 0.43 -0.75 4.36 4.10 1zgaA1 GLN 315 HB2 0.09 0.05 0.21 -0.04 2.15 2.46 1zgaA1 GLN 315 HB3 0.14 -0.12 -0.01 -0.04 2.02 1.99 1zgaA1 GLN 315 HG2 0.26 0.09 0.09 -0.04 2.40 2.80 1zgaA1 GLN 315 HG3 0.13 0.19 0.13 -0.04 2.39 2.80 1zgaA1 GLN 315 HE21 0.12 -0.06 0.06 -0.04 6.97 7.05 1zgaA1 GLN 315 HE22 0.17 0.23 0.08 -0.04 7.69 8.13 1zgaA1 LEU 316 H 0.05 0.73 -0.06 -0.55 8.37 8.55 1zgaA1 LEU 316 HA 0.08 -0.03 0.45 -0.75 4.35 4.10 1zgaA1 LEU 316 HB2 0.05 0.12 0.17 -0.04 1.64 1.93 1zgaA1 LEU 316 HB3 0.06 -0.04 0.03 -0.04 1.64 1.64 1zgaA1 LEU 316 HG 0.06 0.08 0.05 -0.04 1.64 1.79 1zgaA1 LEU 316 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 1zgaA1 LEU 316 HD23 0.06 -0.03 -0.01 -0.04 0.89 0.87 1zgaA1 ASP 317 H 0.02 0.71 -0.16 -0.55 8.40 8.42 1zgaA1 ASP 317 HA 0.03 -0.00 0.41 -0.75 4.63 4.32 1zgaA1 ASP 317 HB2 -0.03 0.12 0.25 -0.04 2.71 3.00 1zgaA1 ASP 317 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.59 1zgaA1 TYR 318 H 0.04 0.70 -0.08 -0.55 8.29 8.40 1zgaA1 TYR 318 HA -0.04 0.01 0.41 -0.75 4.56 4.18 1zgaA1 TYR 318 HB2 -0.41 0.07 0.12 -0.04 3.06 2.80 1zgaA1 TYR 318 HB3 -0.06 0.11 0.13 -0.04 2.98 3.13 1zgaA1 TYR 318 HD2 0.05 0.02 -0.13 -0.04 7.15 7.06 1zgaA1 TYR 318 HE2 0.08 -0.00 -0.06 -0.04 6.85 6.83 1zgaA1 ASP 319 H 0.15 0.54 -0.29 -0.55 8.40 8.26 1zgaA1 ASP 319 HA 0.11 -0.05 0.37 -0.75 4.63 4.30 1zgaA1 ASP 319 HB2 0.13 0.02 0.12 -0.04 2.71 2.94 1zgaA1 ASP 319 HB3 0.09 0.21 0.21 -0.04 2.70 3.17 1zgaA1 LEU 320 H 0.06 0.58 -0.24 -0.55 8.37 8.23 1zgaA1 LEU 320 HA 0.10 0.00 0.51 -0.75 4.35 4.21 1zgaA1 LEU 320 HB2 0.10 0.16 0.21 -0.04 1.64 2.07 1zgaA1 LEU 320 HB3 0.16 0.05 0.06 -0.04 1.64 1.87 1zgaA1 LEU 320 HG 0.31 -0.06 0.09 -0.04 1.64 1.94 1zgaA1 LEU 320 HD13 0.16 -0.00 0.03 -0.04 0.93 1.07 1zgaA1 LEU 320 HD23 0.21 -0.00 0.02 -0.04 0.89 1.07 1zgaA1 VAL 321 H -0.06 0.43 -0.21 -0.55 8.24 7.85 1zgaA1 VAL 321 HA -0.07 0.04 0.48 -0.75 4.13 3.83 1zgaA1 VAL 321 HB -0.37 0.15 0.21 -0.04 2.12 2.07 1zgaA1 VAL 321 HG13 -0.22 -0.01 -0.05 -0.04 0.97 0.64 1zgaA1 VAL 321 HG23 -0.02 0.07 0.03 -0.04 0.95 0.99 1zgaA1 MET 322 H -0.21 0.58 -0.11 -0.55 8.47 8.19 1zgaA1 MET 322 HA 0.04 -0.01 0.36 -0.75 4.52 4.16 1zgaA1 MET 322 HB2 -0.00 0.22 0.03 -0.04 2.15 2.35 1zgaA1 MET 322 HB3 0.08 -0.13 -0.17 -0.04 2.03 1.77 1zgaA1 MET 322 HG2 -0.47 0.23 -0.00 -0.04 2.63 2.35 1zgaA1 MET 322 HG3 0.06 -0.06 -0.12 -0.04 2.56 2.40 1zgaA1 MET 322 HE3 -0.27 0.02 -0.11 -0.04 2.10 1.69 1zgaA1 LEU 323 H -0.02 0.47 -0.29 -0.55 8.37 7.98 1zgaA1 LEU 323 HA 0.04 0.08 0.49 -0.75 4.35 4.20 1zgaA1 LEU 323 HB2 0.07 0.09 0.16 -0.04 1.64 1.91 1zgaA1 LEU 323 HB3 0.08 0.08 0.28 -0.04 1.64 2.03 1zgaA1 LEU 323 HG 0.26 -0.03 -0.21 -0.04 1.64 1.62 1zgaA1 LEU 323 HD13 0.09 -0.02 0.04 -0.04 0.93 0.99 1zgaA1 LEU 323 HD23 0.14 -0.01 0.02 -0.04 0.89 0.99 1zgaA1 THR 324 H -0.12 0.83 0.10 -0.55 8.28 8.54 1zgaA1 THR 324 HA -0.54 0.00 0.50 -0.75 4.39 3.60 1zgaA1 THR 324 HB -0.95 -0.11 0.10 -0.04 4.32 3.32 1zgaA1 THR 324 HG23 -0.57 0.02 0.10 -0.04 1.22 0.73 1zgaA1 MET 325 H -0.47 0.51 -0.25 -0.55 8.47 7.71 1zgaA1 MET 325 HA -0.64 0.02 1.08 -0.75 4.52 4.23 1zgaA1 MET 325 HB2 -1.45 0.10 0.11 -0.04 2.15 0.87 1zgaA1 MET 325 HB3 -1.76 -0.09 0.09 -0.04 2.03 0.23 1zgaA1 MET 325 HG2 -0.59 -0.09 -0.15 -0.04 2.63 1.76 1zgaA1 MET 325 HG3 -0.55 0.15 0.09 -0.04 2.56 2.21 1zgaA1 MET 325 HE3 -0.54 0.00 -0.02 -0.04 2.10 1.50 1zgaA1 PHE 326 H -0.31 0.47 0.16 -0.55 8.34 8.11 1zgaA1 PHE 326 HA -0.13 0.10 0.98 -0.75 4.62 4.82 1zgaA1 PHE 326 HB2 -0.05 0.02 0.10 -0.04 3.15 3.18 1zgaA1 PHE 326 HB3 0.03 -0.01 0.13 -0.04 3.06 3.17 1zgaA1 PHE 326 HD2 -0.34 -0.01 0.02 -0.04 7.28 6.91 1zgaA1 PHE 326 HE2 -0.71 -0.02 -0.06 -0.04 7.38 6.55 1zgaA1 PHE 326 HZ -0.52 0.02 -0.06 -0.04 7.32 6.72 1zgaA1 LEU 327 H -0.04 0.28 0.27 -0.55 8.37 8.34 1zgaA1 LEU 327 HA 0.07 0.12 0.47 -0.75 4.35 4.25 1zgaA1 LEU 327 HB2 0.07 -0.14 -0.55 -0.04 1.64 0.98 1zgaA1 LEU 327 HB3 0.08 0.03 0.26 -0.04 1.64 1.96 1zgaA1 LEU 327 HG 0.07 -0.02 0.05 -0.04 1.64 1.70 1zgaA1 LEU 327 HD13 0.17 -0.00 -0.05 -0.04 0.93 1.02 1zgaA1 LEU 327 HD23 0.07 -0.05 -0.21 -0.04 0.89 0.66 1zgaA1 GLY 328 H 0.13 0.23 -0.26 -0.55 8.43 7.98 1zgaA1 GLY 328 HA2 0.10 0.16 0.54 -0.51 4.01 4.29 1zgaA1 GLY 328 HA3 0.14 -0.03 0.20 -0.51 4.01 3.81 1zgaA1 LYS 329 H 0.10 0.29 0.16 -0.55 8.42 8.43 1zgaA1 LYS 329 HA 0.07 0.14 0.68 -0.75 4.32 4.45 1zgaA1 LYS 329 HB2 0.04 -0.00 0.04 -0.04 1.87 1.90 1zgaA1 LYS 329 HB3 0.05 0.11 -0.24 -0.04 1.79 1.67 1zgaA1 LYS 329 HG2 0.04 0.02 -0.08 -0.04 1.46 1.40 1zgaA1 LYS 329 HG3 0.04 -0.00 -0.20 -0.04 1.46 1.25 1zgaA1 LYS 329 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 1zgaA1 LYS 329 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 1zgaA1 LYS 329 HE2 -0.05 -0.06 -0.36 -0.04 2.99 2.48 1zgaA1 LYS 329 HE3 -0.01 0.11 -0.14 -0.04 2.99 2.91 1zgaA1 GLU 330 H 0.07 0.22 0.17 -0.55 8.60 8.52 1zgaA1 GLU 330 HA 0.11 0.16 0.89 -0.75 4.29 4.70 1zgaA1 GLU 330 HB2 0.14 -0.00 0.01 -0.04 2.09 2.19 1zgaA1 GLU 330 HB3 0.17 0.00 -0.00 -0.04 1.99 2.12 1zgaA1 GLU 330 HG2 0.16 -0.03 -0.21 -0.04 2.34 2.22 1zgaA1 GLU 330 HG3 0.30 0.04 -0.09 -0.04 2.34 2.55 1zgaA1 ARG 331 H 0.06 0.20 0.13 -0.55 8.46 8.30 1zgaA1 ARG 331 HA -0.16 0.15 0.78 -0.75 4.34 4.35 1zgaA1 ARG 331 HB2 -1.04 0.09 0.06 -0.04 1.90 0.96 1zgaA1 ARG 331 HB3 -0.93 -0.04 0.02 -0.04 1.80 0.80 1zgaA1 ARG 331 HG2 -0.36 0.01 -0.10 -0.04 1.67 1.17 1zgaA1 ARG 331 HG3 -0.39 0.03 -0.08 -0.04 1.67 1.19 1zgaA1 ARG 331 HD2 -2.01 0.01 -0.12 -0.04 3.22 1.05 1zgaA1 ARG 331 HD3 -1.07 -0.06 -0.19 -0.04 3.22 1.87 1zgaA1 THR 332 H -0.13 0.10 0.21 -0.55 8.28 7.91 1zgaA1 THR 332 HA 0.09 0.10 0.85 -0.75 4.39 4.68 1zgaA1 THR 332 HB 0.05 0.01 0.27 -0.04 4.32 4.61 1zgaA1 THR 332 HG23 0.02 0.04 0.05 -0.04 1.22 1.30 1zgaA1 LYS 333 H 0.13 0.67 0.19 -0.55 8.42 8.86 1zgaA1 LYS 333 HA 0.31 0.11 0.29 -0.75 4.32 4.27 1zgaA1 LYS 333 HB2 0.15 0.03 -0.06 -0.04 1.87 1.95 1zgaA1 LYS 333 HB3 0.12 -0.07 0.10 -0.04 1.79 1.90 1zgaA1 LYS 333 HG2 0.18 0.00 -0.18 -0.04 1.46 1.42 1zgaA1 LYS 333 HG3 0.20 0.04 -0.04 -0.04 1.46 1.62 1zgaA1 LYS 333 HD2 0.13 0.01 -0.04 -0.04 1.69 1.75 1zgaA1 LYS 333 HD3 0.12 -0.05 -0.04 -0.04 1.68 1.67 1zgaA1 LYS 333 HE2 0.24 0.01 -0.07 -0.04 2.99 3.14 1zgaA1 LYS 333 HE3 0.25 0.03 -0.05 -0.04 2.99 3.18 1zgaA1 GLN 334 H 0.06 0.08 -0.16 -0.55 8.47 7.90 1zgaA1 GLN 334 HA 0.04 0.13 0.37 -0.75 4.36 4.14 1zgaA1 GLN 334 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 1zgaA1 GLN 334 HB3 0.03 0.09 0.02 -0.04 2.02 2.12 1zgaA1 GLN 334 HG2 0.04 0.10 0.02 -0.04 2.40 2.52 1zgaA1 GLN 334 HG3 0.06 0.03 0.02 -0.04 2.39 2.46 1zgaA1 GLN 334 HE21 0.04 -0.03 0.07 -0.04 6.97 7.01 1zgaA1 GLN 334 HE22 0.03 0.10 0.03 -0.04 7.69 7.82 1zgaA1 GLU 335 H -0.06 0.06 -0.22 -0.55 8.60 7.83 1zgaA1 GLU 335 HA -0.09 0.09 0.42 -0.75 4.29 3.95 1zgaA1 GLU 335 HB2 -0.33 0.02 0.14 -0.04 2.09 1.87 1zgaA1 GLU 335 HB3 -0.32 0.06 0.01 -0.04 1.99 1.70 1zgaA1 GLU 335 HG2 -0.10 0.07 0.05 -0.04 2.34 2.32 1zgaA1 GLU 335 HG3 -0.08 -0.07 0.07 -0.04 2.34 2.22 1zgaA1 TRP 336 H -0.04 0.40 -0.31 -0.55 7.97 7.48 1zgaA1 TRP 336 HA -0.10 0.04 0.38 -0.75 4.62 4.19 1zgaA1 TRP 336 HB2 -0.15 0.14 0.08 -0.04 3.23 3.26 1zgaA1 TRP 336 HB3 -0.25 0.01 -0.11 -0.04 3.23 2.84 1zgaA1 TRP 336 HD1 -0.01 -0.10 -0.32 -0.04 7.22 6.75 1zgaA1 TRP 336 HE1 0.04 0.61 0.13 -0.04 10.20 10.93 1zgaA1 TRP 336 HE3 -0.07 -0.01 -0.04 -0.04 7.59 7.43 1zgaA1 TRP 336 HZ2 0.09 -0.03 -0.06 -0.04 7.44 7.39 1zgaA1 TRP 336 HZ3 0.02 0.02 -0.10 -0.04 7.13 7.03 1zgaA1 TRP 336 HH2 0.10 -0.10 -0.17 -0.04 7.19 6.98 1zgaA1 GLU 337 H -0.04 0.46 -0.12 -0.55 8.60 8.35 1zgaA1 GLU 337 HA -0.62 0.04 0.30 -0.75 4.29 3.26 1zgaA1 GLU 337 HB2 -0.10 0.01 0.07 -0.04 2.09 2.02 1zgaA1 GLU 337 HB3 -0.07 0.08 0.13 -0.04 1.99 2.08 1zgaA1 GLU 337 HG2 -0.35 0.01 -0.18 -0.04 2.34 1.78 1zgaA1 GLU 337 HG3 -0.44 0.02 -0.01 -0.04 2.34 1.86 1zgaA1 LYS 338 H -0.06 0.46 -0.24 -0.55 8.42 8.02 1zgaA1 LYS 338 HA 0.02 0.05 0.36 -0.75 4.32 4.00 1zgaA1 LYS 338 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 1zgaA1 LYS 338 HB3 -0.02 0.05 0.07 -0.04 1.79 1.86 1zgaA1 LYS 338 HG2 0.04 -0.00 -0.07 -0.04 1.46 1.39 1zgaA1 LYS 338 HG3 0.05 0.00 0.02 -0.04 1.46 1.49 1zgaA1 LYS 338 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1zgaA1 LYS 338 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 1zgaA1 LYS 338 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1zgaA1 LYS 338 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1zgaA1 LEU 339 H -0.00 0.42 -0.19 -0.55 8.37 8.05 1zgaA1 LEU 339 HA 0.07 0.01 0.38 -0.75 4.35 4.06 1zgaA1 LEU 339 HB2 0.13 0.10 0.15 -0.04 1.64 1.98 1zgaA1 LEU 339 HB3 0.15 0.00 -0.11 -0.04 1.64 1.64 1zgaA1 LEU 339 HG 0.04 -0.03 -0.07 -0.04 1.64 1.54 1zgaA1 LEU 339 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.88 1zgaA1 LEU 339 HD23 -0.10 -0.00 -0.00 -0.04 0.89 0.75 1zgaA1 ILE 340 H -0.01 0.65 -0.16 -0.55 8.25 8.18 1zgaA1 ILE 340 HA 0.16 0.00 0.28 -0.75 4.18 3.86 1zgaA1 ILE 340 HB -0.33 0.06 0.06 -0.04 1.89 1.64 1zgaA1 ILE 340 HG12 -0.16 -0.04 -0.08 -0.04 1.49 1.17 1zgaA1 ILE 340 HG13 -0.06 0.18 -0.00 -0.04 1.21 1.28 1zgaA1 ILE 340 HG23 0.14 0.00 -0.29 -0.04 0.93 0.75 1zgaA1 ILE 340 HD13 -0.49 -0.03 -0.20 -0.04 0.88 0.12 1zgaA1 TYR 341 H 0.01 0.61 -0.12 -0.55 8.29 8.24 1zgaA1 TYR 341 HA 0.16 0.24 0.52 -0.75 4.56 4.72 1zgaA1 TYR 341 HB2 0.09 -0.01 0.10 -0.04 3.06 3.20 1zgaA1 TYR 341 HB3 0.09 -0.02 0.01 -0.04 2.98 3.02 1zgaA1 TYR 341 HD2 0.15 0.00 -0.22 -0.04 7.15 7.05 1zgaA1 TYR 341 HE2 0.23 -0.06 -0.22 -0.04 6.85 6.76 1zgaA1 ASP 342 H 0.17 0.65 -0.07 -0.55 8.40 8.59 1zgaA1 ASP 342 HA 0.11 -0.01 0.38 -0.75 4.63 4.36 1zgaA1 ASP 342 HB2 0.09 0.09 0.16 -0.04 2.71 3.01 1zgaA1 ASP 342 HB3 0.07 -0.08 0.00 -0.04 2.70 2.65 1zgaA1 ALA 343 H 0.20 0.40 -0.51 -0.55 8.40 7.95 1zgaA1 ALA 343 HA 0.08 0.01 0.45 -0.75 4.34 4.12 1zgaA1 ALA 343 HB3 0.34 0.01 -0.02 -0.04 1.41 1.69 1zgaA1 GLY 344 H 0.13 0.44 -0.41 -0.55 8.43 8.04 1zgaA1 GLY 344 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 1zgaA1 GLY 344 HA3 -0.14 0.11 0.79 -0.51 4.01 4.25 1zgaA1 PHE 345 H 0.26 0.29 0.00 -0.55 8.34 8.34 1zgaA1 PHE 345 HA 0.09 -0.03 0.53 -0.75 4.62 4.45 1zgaA1 PHE 345 HB2 0.19 0.07 -0.05 -0.04 3.15 3.31 1zgaA1 PHE 345 HB3 0.16 0.11 -0.04 -0.04 3.06 3.25 1zgaA1 PHE 345 HD2 0.06 0.07 -0.37 -0.04 7.28 7.00 1zgaA1 PHE 345 HE2 0.00 0.01 -0.18 -0.04 7.38 7.17 1zgaA1 PHE 345 HZ -0.01 -0.01 -0.14 -0.04 7.32 7.12 1zgaA1 SER 346 H 0.29 0.59 0.48 -0.55 8.46 9.28 1zgaA1 SER 346 HA 0.05 0.13 0.80 -0.75 4.49 4.71 1zgaA1 SER 346 HB2 0.13 0.15 0.08 -0.04 3.95 4.27 1zgaA1 SER 346 HB3 0.04 -0.08 0.03 -0.04 3.93 3.88 1zgaA1 SER 347 H 0.31 0.42 0.30 -0.55 8.46 8.94 1zgaA1 SER 347 HA 0.34 0.14 0.69 -0.75 4.49 4.90 1zgaA1 SER 347 HB2 0.04 -0.04 0.14 -0.04 3.95 4.06 1zgaA1 SER 347 HB3 0.07 0.05 -0.18 -0.04 3.93 3.83 1zgaA1 TYR 348 H -0.07 0.31 0.24 -0.55 8.29 8.22 1zgaA1 TYR 348 HA 0.14 0.29 0.82 -0.75 4.56 5.07 1zgaA1 TYR 348 HB2 -0.06 0.04 0.04 -0.04 3.06 3.04 1zgaA1 TYR 348 HB3 0.02 0.04 -0.23 -0.04 2.98 2.77 1zgaA1 TYR 348 HD2 0.02 0.02 -0.31 -0.04 7.15 6.84 1zgaA1 TYR 348 HE2 -0.08 -0.02 -0.09 -0.04 6.85 6.62 1zgaA1 LYS 349 H 0.16 0.71 0.37 -0.55 8.42 9.11 1zgaA1 LYS 349 HA -0.04 0.10 0.88 -0.75 4.32 4.50 1zgaA1 LYS 349 HB2 0.05 0.04 -0.10 -0.04 1.87 1.83 1zgaA1 LYS 349 HB3 0.11 -0.02 0.10 -0.04 1.79 1.94 1zgaA1 LYS 349 HG2 0.02 0.06 -0.24 -0.04 1.46 1.25 1zgaA1 LYS 349 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1zgaA1 LYS 349 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1zgaA1 LYS 349 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 1zgaA1 LYS 349 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 1zgaA1 LYS 349 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1zgaA1 ILE 350 H 0.05 0.16 0.16 -0.55 8.25 8.07 1zgaA1 ILE 350 HA 0.01 0.27 1.05 -0.75 4.18 4.76 1zgaA1 ILE 350 HB 0.08 -0.03 0.09 -0.04 1.89 1.99 1zgaA1 ILE 350 HG12 0.04 0.05 -0.18 -0.04 1.49 1.36 1zgaA1 ILE 350 HG13 0.30 -0.02 -0.15 -0.04 1.21 1.30 1zgaA1 ILE 350 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 1zgaA1 ILE 350 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 1zgaA1 THR 351 H -0.01 0.75 0.36 -0.55 8.28 8.82 1zgaA1 THR 351 HA 0.01 0.21 1.02 -0.75 4.39 4.88 1zgaA1 THR 351 HB -0.00 -0.02 0.16 -0.04 4.32 4.41 1zgaA1 THR 351 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1zgaA1 PRO 352 HA 0.02 0.19 0.57 -0.51 4.44 4.71 1zgaA1 PRO 352 HB2 0.03 0.02 -0.07 -0.04 2.28 2.22 1zgaA1 PRO 352 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1zgaA1 PRO 352 HG2 0.02 0.04 0.11 -0.04 2.03 2.15 1zgaA1 PRO 352 HG3 0.03 0.00 0.07 -0.04 2.03 2.09 1zgaA1 PRO 352 HD2 0.02 0.12 0.26 -0.04 3.68 4.03 1zgaA1 PRO 352 HD3 0.03 0.12 0.11 -0.04 3.65 3.86 1zgaA1 ILE 353 H -0.01 0.67 0.12 -0.55 8.25 8.49 1zgaA1 ILE 353 HA 0.01 0.18 0.73 -0.75 4.18 4.34 1zgaA1 ILE 353 HB 0.03 -0.04 -0.07 -0.04 1.89 1.77 1zgaA1 ILE 353 HG12 0.01 0.00 -0.44 -0.04 1.49 1.02 1zgaA1 ILE 353 HG13 -0.01 -0.13 -0.45 -0.04 1.21 0.58 1zgaA1 ILE 353 HG23 0.03 0.06 -0.29 -0.04 0.93 0.69 1zgaA1 ILE 353 HD13 0.10 0.03 -0.26 -0.04 0.88 0.71 1zgaA1 SER 354 H -0.00 0.21 0.05 -0.55 8.46 8.18 1zgaA1 SER 354 HA -0.01 0.09 0.32 -0.75 4.49 4.14 1zgaA1 SER 354 HB2 -0.15 -0.02 -0.02 -0.04 3.95 3.72 1zgaA1 SER 354 HB3 -0.07 0.06 0.13 -0.04 3.93 4.01 1zgaA1 GLY 355 H 0.01 0.11 -0.23 -0.55 8.43 7.78 1zgaA1 GLY 355 HA2 0.07 0.01 0.32 -0.51 4.01 3.91 1zgaA1 GLY 355 HA3 0.13 0.09 0.34 -0.51 4.01 4.07 1zgaA1 PHE 356 H -0.32 0.44 -0.05 -0.55 8.34 7.86 1zgaA1 PHE 356 HA 0.01 0.11 0.61 -0.75 4.62 4.60 1zgaA1 PHE 356 HB2 -0.00 -0.07 0.13 -0.04 3.15 3.17 1zgaA1 PHE 356 HB3 0.00 0.05 -0.20 -0.04 3.06 2.87 1zgaA1 PHE 356 HD2 -0.08 -0.06 -0.12 -0.04 7.28 6.98 1zgaA1 PHE 356 HE2 -0.63 -0.03 -0.05 -0.04 7.38 6.63 1zgaA1 PHE 356 HZ -0.54 -0.01 -0.03 -0.04 7.32 6.70 1zgaA1 LYS 357 H -0.31 0.34 0.13 -0.55 8.42 8.02 1zgaA1 LYS 357 HA -0.14 0.02 0.65 -0.75 4.32 4.09 1zgaA1 LYS 357 HB2 -0.09 0.03 -0.13 -0.04 1.87 1.64 1zgaA1 LYS 357 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.63 1zgaA1 LYS 357 HG2 -0.70 0.05 0.08 -0.04 1.46 0.86 1zgaA1 LYS 357 HG3 -0.21 0.01 -0.04 -0.04 1.46 1.18 1zgaA1 LYS 357 HD2 -0.30 -0.04 -0.07 -0.04 1.69 1.24 1zgaA1 LYS 357 HD3 -0.70 -0.02 -0.12 -0.04 1.68 0.79 1zgaA1 LYS 357 HE2 -0.63 -0.03 -0.05 -0.04 2.99 2.24 1zgaA1 LYS 357 HE3 -1.28 0.03 -0.02 -0.04 2.99 1.68 1zgaA1 SER 358 H -0.00 0.36 0.21 -0.55 8.46 8.49 1zgaA1 SER 358 HA -0.01 0.22 0.98 -0.75 4.49 4.94 1zgaA1 SER 358 HB2 -0.05 0.09 -0.01 -0.04 3.95 3.94 1zgaA1 SER 358 HB3 -0.07 -0.02 -0.14 -0.04 3.93 3.66 1zgaA1 LEU 359 H -0.03 0.57 0.26 -0.55 8.37 8.63 1zgaA1 LEU 359 HA -0.05 0.20 0.99 -0.75 4.35 4.74 1zgaA1 LEU 359 HB2 0.03 -0.03 -0.04 -0.04 1.64 1.56 1zgaA1 LEU 359 HB3 -0.01 0.01 0.18 -0.04 1.64 1.77 1zgaA1 LEU 359 HG -0.01 0.01 -0.06 -0.04 1.64 1.53 1zgaA1 LEU 359 HD13 0.09 0.00 -0.10 -0.04 0.93 0.88 1zgaA1 LEU 359 HD23 -0.09 -0.00 -0.32 -0.04 0.89 0.44 1zgaA1 ILE 360 H -0.18 0.94 0.34 -0.55 8.25 8.79 1zgaA1 ILE 360 HA -0.09 0.32 1.24 -0.75 4.18 4.90 1zgaA1 ILE 360 HB -0.37 -0.09 0.11 -0.04 1.89 1.49 1zgaA1 ILE 360 HG12 -0.24 -0.02 -0.25 -0.04 1.49 0.95 1zgaA1 ILE 360 HG13 -0.36 0.01 -0.30 -0.04 1.21 0.51 1zgaA1 ILE 360 HG23 -0.17 0.00 -0.27 -0.04 0.93 0.45 1zgaA1 ILE 360 HD13 -1.03 -0.02 -0.20 -0.04 0.88 -0.41 1zgaA1 GLU 361 H -0.05 0.73 0.39 -0.55 8.60 9.13 1zgaA1 GLU 361 HA -0.28 0.20 0.89 -0.75 4.29 4.35 1zgaA1 GLU 361 HB2 0.04 -0.05 0.22 -0.04 2.09 2.26 1zgaA1 GLU 361 HB3 -0.23 0.07 0.00 -0.04 1.99 1.80 1zgaA1 GLU 361 HG2 -0.22 0.07 -0.02 -0.04 2.34 2.13 1zgaA1 GLU 361 HG3 -0.12 -0.07 -0.13 -0.04 2.34 1.98 1zgaA1 VAL 362 H -0.44 0.70 0.40 -0.55 8.24 8.36 1zgaA1 VAL 362 HA -0.11 0.14 1.11 -0.75 4.13 4.51 1zgaA1 VAL 362 HB -0.62 -0.03 0.16 -0.04 2.12 1.59 1zgaA1 VAL 362 HG13 -0.90 0.01 -0.13 -0.04 0.97 -0.09 1zgaA1 VAL 362 HG23 -0.32 -0.00 -0.21 -0.04 0.95 0.38 1zgaA1 TYR 363 H 0.21 0.78 0.35 -0.55 8.29 9.08 1zgaA1 TYR 363 HA 0.10 0.34 1.15 -0.75 4.56 5.39 1zgaA1 TYR 363 HB2 0.08 -0.17 0.07 -0.04 3.06 3.00 1zgaA1 TYR 363 HB3 0.06 0.20 0.03 -0.04 2.98 3.23 1zgaA1 TYR 363 HD2 0.01 0.12 -0.17 -0.04 7.15 7.07 1zgaA1 TYR 363 HE2 -0.04 0.00 -0.13 -0.04 6.85 6.64 1zgaA1 PRO 364 HA 0.18 0.09 0.29 -0.51 4.44 4.50 1zgaA1 PRO 364 HB2 0.03 0.01 0.01 -0.04 2.28 2.28 1zgaA1 PRO 364 HB3 0.07 0.04 -0.02 -0.04 2.02 2.07 1zgaA1 PRO 364 HG2 0.11 -0.06 0.05 -0.04 2.03 2.09 1zgaA1 PRO 364 HG3 0.08 0.22 -0.02 -0.04 2.03 2.27 1zgaA1 PRO 364 HD2 0.24 0.27 0.22 -0.04 3.68 4.37 1zgaA1 PRO 364 HD3 0.20 0.10 0.04 -0.04 3.65 3.96