============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 2 1.000 11.472 56.916 21.390 -99.200 -91.000 PHE 6 1.000 20.463 51.526 19.389 -99.200 -91.000 PHE 17 1.000 24.014 51.424 34.022 -99.200 -91.000 HIS 29 0.900 26.006 56.829 35.702 -99.200 -91.000 HIS 43 0.900 30.078 89.775 21.510 -99.200 -91.000 TRP 52 1.040 17.368 79.458 27.118 -99.200 -91.000 TRP6 52 1.020 18.211 80.290 25.077 -99.200 -91.000 TYR 56 0.840 23.178 71.183 27.786 -99.200 -91.000 TYR 57 0.840 26.246 72.190 31.712 -99.200 -91.000 PHE 74 1.000 36.715 80.498 23.993 -99.200 -91.000 TYR 82 0.840 35.555 79.178 17.899 -99.200 -91.000 TRP 89 1.040 38.185 86.514 31.194 -99.200 -91.000 TRP6 89 1.020 37.292 85.652 29.214 -99.200 -91.000 TRP 97 1.040 31.395 79.009 34.007 -99.200 -91.000 TRP6 97 1.020 30.674 77.149 32.829 -99.200 -91.000 PHE 101 1.000 31.106 75.189 38.183 -99.200 -91.000 HIS 105 0.900 28.745 70.096 43.041 -99.200 -91.000 PHE 110 1.000 30.060 62.940 41.942 -99.200 -91.000 TRP 112 1.040 35.286 66.037 37.160 -99.200 -91.000 TRP6 112 1.020 37.516 65.661 37.710 -99.200 -91.000 TRP 116 1.040 38.394 74.814 23.440 -99.200 -91.000 TRP6 116 1.020 36.305 75.595 22.631 -99.200 -91.000 TRP 120 1.040 45.436 75.392 13.654 -99.200 -91.000 TRP6 120 1.020 47.192 74.586 12.317 -99.200 -91.000 PHE 123 1.000 35.051 81.608 13.694 -99.200 -91.000 TYR 134 0.840 44.726 82.775 13.270 -99.200 -91.000 PHE 142 1.000 48.908 81.321 7.644 -99.200 -91.000 HIS 159 0.900 52.908 85.848 17.977 -99.200 -91.000 TYR 169 0.840 47.856 81.308 25.318 -99.200 -91.000 TYR 173 0.840 45.986 76.005 29.781 -99.200 -91.000 HIS 191 0.900 39.930 70.121 23.876 -99.200 -91.000 TYR 196 0.840 39.591 73.178 19.315 -99.200 -91.000 PHE 201 1.000 53.073 75.472 21.024 -99.200 -91.000 HIS 205 0.900 50.289 70.014 8.537 -99.200 -91.000 TYR 213 0.840 58.051 75.627 25.188 -99.200 -91.000 PHE 223 1.000 51.581 75.835 25.830 -99.200 -91.000 HIS 237 0.900 47.755 64.155 43.153 -99.200 -91.000 TYR 247 0.840 45.570 56.178 16.203 -99.200 -91.000 PHE 250 1.000 37.030 69.565 14.561 -99.200 -91.000 TYR 265 0.840 48.885 62.133 20.652 -99.200 -91.000 TYR 267 0.840 57.869 62.325 26.210 -99.200 -91.000 PHE 284 1.000 39.270 62.990 33.583 -99.200 -91.000 HIS 286 0.900 37.092 62.444 27.701 -99.200 -91.000 PHE 296 1.000 31.461 69.523 14.759 -99.200 -91.000 TYR 304 0.840 44.028 55.317 11.303 -99.200 -91.000 PHE 311 1.000 48.771 54.703 21.943 -99.200 -91.000 TYR 313 0.840 42.747 51.004 28.292 -99.200 -91.000 TRP 316 1.040 46.348 56.566 32.652 -99.200 -91.000 TRP6 316 1.020 47.164 58.027 34.260 -99.200 -91.000 PHE 326 1.000 33.082 53.675 22.633 -99.200 -91.000 HIS 329 0.900 28.215 51.075 16.711 -99.200 -91.000 TYR 346 0.840 27.293 56.073 26.150 -99.200 -91.000 PHE 349 1.000 22.556 59.032 19.525 -99.200 -91.000 PHE 350 1.000 24.386 61.899 29.019 -99.200 -91.000 TYR 369 0.840 22.948 63.152 16.050 -99.200 -91.000 PHE 374 1.000 24.758 68.075 17.051 -99.200 -91.000 TYR 375 0.840 28.606 74.024 17.283 -99.200 -91.000 HIS 380 0.900 13.648 73.390 18.282 -99.200 -91.000 TYR 382 0.840 21.596 74.732 25.872 -99.200 -91.000 TYR 385 0.840 17.390 67.174 21.567 -99.200 -91.000 TYR 388 0.840 10.873 55.062 26.791 -99.200 -91.000 TRP 396 1.040 8.657 62.183 19.923 -99.200 -91.000 TRP6 396 1.020 10.822 62.871 20.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oycA1 SER 1 HA -0.94 0.04 0.16 -0.75 4.49 3.00 1oycA1 SER 1 HB2 -0.19 0.11 0.11 -0.04 3.95 3.93 1oycA1 SER 1 HB3 -0.38 -0.01 0.06 -0.04 3.93 3.57 1oycA1 PHE 2 H 0.01 0.19 0.13 -0.55 8.34 8.12 1oycA1 PHE 2 HA 0.16 0.20 0.74 -0.75 4.62 4.96 1oycA1 PHE 2 HB2 0.11 0.05 0.07 -0.04 3.15 3.34 1oycA1 PHE 2 HB3 0.15 -0.05 0.03 -0.04 3.06 3.15 1oycA1 PHE 2 HD2 0.28 0.04 -0.21 -0.04 7.28 7.35 1oycA1 PHE 2 HE2 0.27 0.01 -0.14 -0.04 7.38 7.48 1oycA1 PHE 2 HZ 0.04 -0.07 -0.15 -0.04 7.32 7.10 1oycA1 VAL 3 H 0.24 0.64 0.23 -0.55 8.24 8.80 1oycA1 VAL 3 HA 0.07 -0.07 0.45 -0.75 4.13 3.83 1oycA1 VAL 3 HB 0.11 0.00 0.17 -0.04 2.12 2.36 1oycA1 VAL 3 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.76 1oycA1 VAL 3 HG23 0.14 0.02 -0.14 -0.04 0.95 0.93 1oycA1 LYS 4 H 0.05 0.11 0.26 -0.55 8.42 8.28 1oycA1 LYS 4 HA 0.08 0.15 0.23 -0.75 4.32 4.02 1oycA1 LYS 4 HB2 0.02 -0.13 0.18 -0.04 1.87 1.89 1oycA1 LYS 4 HB3 0.03 0.01 -0.06 -0.04 1.79 1.73 1oycA1 LYS 4 HG2 -0.01 0.02 0.13 -0.04 1.46 1.57 1oycA1 LYS 4 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.43 1oycA1 LYS 4 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 1oycA1 LYS 4 HD3 0.04 0.08 0.06 -0.04 1.68 1.82 1oycA1 LYS 4 HE2 -0.03 -0.06 0.04 -0.04 2.99 2.89 1oycA1 LYS 4 HE3 -0.03 0.02 0.05 -0.04 2.99 2.99 1oycA1 ASP 5 H 0.05 0.02 -0.06 -0.55 8.40 7.86 1oycA1 ASP 5 HA 0.04 0.33 0.97 -0.75 4.63 5.22 1oycA1 ASP 5 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 1oycA1 ASP 5 HB3 0.03 0.02 0.15 -0.04 2.70 2.85 1oycA1 PHE 6 H 0.13 0.49 -0.29 -0.55 8.34 8.12 1oycA1 PHE 6 HA -0.07 0.09 0.69 -0.75 4.62 4.58 1oycA1 PHE 6 HB2 -0.08 -0.11 -0.08 -0.04 3.15 2.83 1oycA1 PHE 6 HB3 -0.07 0.13 0.03 -0.04 3.06 3.11 1oycA1 PHE 6 HD2 -0.13 -0.02 0.00 -0.04 7.28 7.08 1oycA1 PHE 6 HE2 -0.17 0.05 -0.10 -0.04 7.38 7.12 1oycA1 PHE 6 HZ -0.14 0.01 -0.03 -0.04 7.32 7.12 1oycA1 LYS 7 H -0.34 0.13 0.08 -0.55 8.42 7.73 1oycA1 LYS 7 HA -0.35 0.22 0.87 -0.75 4.32 4.31 1oycA1 LYS 7 HB2 -0.15 -0.04 0.05 -0.04 1.87 1.69 1oycA1 LYS 7 HB3 -0.22 -0.04 0.21 -0.04 1.79 1.71 1oycA1 LYS 7 HG2 -0.13 0.01 0.04 -0.04 1.46 1.34 1oycA1 LYS 7 HG3 -0.10 -0.08 0.02 -0.04 1.46 1.26 1oycA1 LYS 7 HD2 -0.10 -0.10 -0.00 -0.04 1.69 1.45 1oycA1 LYS 7 HD3 -0.16 0.08 -0.08 -0.04 1.68 1.47 1oycA1 LYS 7 HE2 -0.14 -0.03 -0.01 -0.04 2.99 2.77 1oycA1 LYS 7 HE3 -0.23 0.16 -0.03 -0.04 2.99 2.84 1oycA1 PRO 8 HA -0.75 -0.01 0.29 -0.51 4.44 3.46 1oycA1 PRO 8 HB2 -0.21 0.18 -0.28 -0.04 2.28 1.93 1oycA1 PRO 8 HB3 -0.20 0.06 -0.23 -0.04 2.02 1.60 1oycA1 PRO 8 HG2 -0.24 0.02 -0.01 -0.04 2.03 1.76 1oycA1 PRO 8 HG3 -0.23 -0.01 -0.19 -0.04 2.03 1.56 1oycA1 PRO 8 HD2 -0.36 0.14 0.19 -0.04 3.68 3.61 1oycA1 PRO 8 HD3 -0.66 0.07 -0.17 -0.04 3.65 2.85 1oycA1 GLN 9 H -0.10 0.30 0.10 -0.55 8.47 8.22 1oycA1 GLN 9 HE21 0.02 -0.12 -0.11 -0.04 6.97 6.71 1oycA1 GLN 9 HE22 -0.02 0.08 -0.05 -0.04 7.69 7.65 1oycA1 GLN 9 HA -0.10 0.10 0.75 -0.75 4.36 4.36 1oycA1 GLN 9 HB2 -0.08 0.01 -0.25 -0.04 2.15 1.79 1oycA1 GLN 9 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.91 1oycA1 GLN 9 HG2 -0.04 0.05 0.03 -0.04 2.40 2.40 1oycA1 GLN 9 HG3 -0.06 0.05 0.02 -0.04 2.39 2.36 1oycA1 ALA 10 H -0.06 0.12 0.10 -0.55 8.40 8.02 1oycA1 ALA 10 HA -0.07 0.10 0.35 -0.75 4.34 3.97 1oycA1 ALA 10 HB3 -0.08 0.08 0.01 -0.04 1.41 1.38 1oycA1 LEU 11 H -0.00 0.56 0.31 -0.55 8.37 8.70 1oycA1 LEU 11 HA 0.06 0.13 0.71 -0.75 4.35 4.49 1oycA1 LEU 11 HB2 0.11 0.21 0.03 -0.04 1.64 1.94 1oycA1 LEU 11 HB3 0.24 -0.06 0.03 -0.04 1.64 1.80 1oycA1 LEU 11 HG 0.08 -0.07 -0.04 -0.04 1.64 1.56 1oycA1 LEU 11 HD13 0.05 0.05 -0.19 -0.04 0.93 0.79 1oycA1 LEU 11 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.92 1oycA1 GLY 12 H -0.07 0.31 0.08 -0.55 8.43 8.20 1oycA1 GLY 12 HA2 -0.21 0.08 0.22 -0.51 4.01 3.59 1oycA1 GLY 12 HA3 -0.27 0.08 0.37 -0.51 4.01 3.67 1oycA1 ASP 13 H 0.01 0.04 -0.38 -0.55 8.40 7.52 1oycA1 ASP 13 HA 0.02 0.22 0.86 -0.75 4.63 4.98 1oycA1 ASP 13 HB2 0.01 -0.00 0.17 -0.04 2.71 2.85 1oycA1 ASP 13 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.68 1oycA1 THR 14 H 0.16 0.36 -0.41 -0.55 8.28 7.85 1oycA1 THR 14 HA 0.04 0.29 0.99 -0.75 4.39 4.96 1oycA1 THR 14 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 1oycA1 THR 14 HG23 0.04 -0.02 -0.16 -0.04 1.22 1.05 1oycA1 ASN 15 H 0.01 0.21 0.07 -0.55 8.53 8.27 1oycA1 ASN 15 HD21 -0.01 -0.11 -0.03 -0.04 7.03 6.84 1oycA1 ASN 15 HD22 -0.02 0.60 0.00 -0.04 7.74 8.28 1oycA1 ASN 15 HA 0.02 0.11 0.23 -0.75 4.76 4.36 1oycA1 ASN 15 HB2 -0.02 0.10 0.05 -0.04 2.88 2.97 1oycA1 ASN 15 HB3 -0.02 0.05 0.09 -0.04 2.79 2.87 1oycA1 LEU 16 H -0.00 0.02 -0.47 -0.55 8.37 7.37 1oycA1 LEU 16 HA -0.15 0.10 0.48 -0.75 4.35 4.02 1oycA1 LEU 16 HB2 -0.06 -0.04 0.02 -0.04 1.64 1.52 1oycA1 LEU 16 HB3 -0.14 0.10 -0.05 -0.04 1.64 1.51 1oycA1 LEU 16 HG -0.39 -0.06 -0.05 -0.04 1.64 1.11 1oycA1 LEU 16 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 1oycA1 LEU 16 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1oycA1 PHE 17 H 0.09 0.39 -0.33 -0.55 8.34 7.93 1oycA1 PHE 17 HA 0.10 0.10 0.86 -0.75 4.62 4.93 1oycA1 PHE 17 HB2 0.02 0.14 0.15 -0.04 3.15 3.42 1oycA1 PHE 17 HB3 0.03 0.01 0.23 -0.04 3.06 3.28 1oycA1 PHE 17 HD2 0.01 0.15 -0.05 -0.04 7.28 7.35 1oycA1 PHE 17 HE2 -0.10 -0.05 -0.22 -0.04 7.38 6.97 1oycA1 PHE 17 HZ -0.09 0.01 -0.05 -0.04 7.32 7.15 1oycA1 LYS 18 H -0.01 0.48 -0.21 -0.55 8.42 8.13 1oycA1 LYS 18 HA 0.06 0.17 1.07 -0.75 4.32 4.87 1oycA1 LYS 18 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1oycA1 LYS 18 HB3 0.01 0.07 0.04 -0.04 1.79 1.87 1oycA1 LYS 18 HG2 0.04 0.03 0.06 -0.04 1.46 1.55 1oycA1 LYS 18 HG3 0.06 -0.08 -0.30 -0.04 1.46 1.10 1oycA1 LYS 18 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 1oycA1 LYS 18 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1oycA1 LYS 18 HE2 0.04 0.02 -0.20 -0.04 2.99 2.82 1oycA1 LYS 18 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.83 1oycA1 PRO 19 HA -0.00 0.14 0.24 -0.51 4.44 4.30 1oycA1 PRO 19 HB2 0.01 -0.10 -0.05 -0.04 2.28 2.09 1oycA1 PRO 19 HB3 0.02 0.12 0.10 -0.04 2.02 2.21 1oycA1 PRO 19 HG2 0.04 -0.07 0.07 -0.04 2.03 2.03 1oycA1 PRO 19 HG3 0.06 0.12 0.08 -0.04 2.03 2.26 1oycA1 PRO 19 HD2 0.03 0.00 0.20 -0.04 3.68 3.87 1oycA1 PRO 19 HD3 0.06 0.27 0.20 -0.04 3.65 4.15 1oycA1 ILE 20 H -0.05 0.63 0.29 -0.55 8.25 8.57 1oycA1 ILE 20 HA -0.04 0.05 0.47 -0.75 4.18 3.91 1oycA1 ILE 20 HB -0.05 0.17 -0.18 -0.04 1.89 1.78 1oycA1 ILE 20 HG12 -0.05 0.04 0.06 -0.04 1.49 1.49 1oycA1 ILE 20 HG13 -0.04 0.00 0.12 -0.04 1.21 1.25 1oycA1 ILE 20 HG23 -0.11 -0.02 -0.28 -0.04 0.93 0.48 1oycA1 ILE 20 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 1oycA1 LYS 21 H -0.05 0.21 0.17 -0.55 8.42 8.20 1oycA1 LYS 21 HA -0.09 0.32 0.99 -0.75 4.32 4.79 1oycA1 LYS 21 HB2 -0.03 -0.06 -0.05 -0.04 1.87 1.68 1oycA1 LYS 21 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.77 1oycA1 LYS 21 HG2 -0.04 0.08 -0.35 -0.04 1.46 1.12 1oycA1 LYS 21 HG3 -0.05 -0.02 -0.31 -0.04 1.46 1.04 1oycA1 LYS 21 HD2 -0.02 -0.08 -0.08 -0.04 1.69 1.47 1oycA1 LYS 21 HD3 -0.01 0.00 -0.10 -0.04 1.68 1.53 1oycA1 LYS 21 HE2 -0.02 0.06 -0.16 -0.04 2.99 2.84 1oycA1 LYS 21 HE3 -0.01 -0.06 -0.12 -0.04 2.99 2.75 1oycA1 ILE 22 H -0.09 0.73 0.15 -0.55 8.25 8.48 1oycA1 ILE 22 HA -0.02 0.17 0.76 -0.75 4.18 4.34 1oycA1 ILE 22 HB -0.19 -0.04 0.05 -0.04 1.89 1.67 1oycA1 ILE 22 HG12 -0.16 -0.00 -0.44 -0.04 1.49 0.84 1oycA1 ILE 22 HG13 -0.29 -0.06 -0.17 -0.04 1.21 0.64 1oycA1 ILE 22 HG23 -0.29 0.02 -0.20 -0.04 0.93 0.42 1oycA1 ILE 22 HD13 -0.09 0.06 -0.04 -0.04 0.88 0.76 1oycA1 GLY 23 H 0.10 0.22 0.16 -0.55 8.43 8.36 1oycA1 GLY 23 HA2 0.16 0.02 0.50 -0.51 4.01 4.17 1oycA1 GLY 23 HA3 0.33 0.12 0.56 -0.51 4.01 4.51 1oycA1 ASN 24 H 0.10 0.24 0.29 -0.55 8.53 8.61 1oycA1 ASN 24 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.84 1oycA1 ASN 24 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 1oycA1 ASN 24 HA -0.00 0.15 0.71 -0.75 4.76 4.86 1oycA1 ASN 24 HB2 -0.03 0.05 0.06 -0.04 2.88 2.92 1oycA1 ASN 24 HB3 -0.02 -0.04 0.19 -0.04 2.79 2.88 1oycA1 ASN 25 H -0.02 0.63 -0.09 -0.55 8.53 8.50 1oycA1 ASN 25 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.98 1oycA1 ASN 25 HD22 -0.05 -0.01 -0.43 -0.04 7.74 7.21 1oycA1 ASN 25 HA -0.31 0.20 0.83 -0.75 4.76 4.72 1oycA1 ASN 25 HB2 -0.39 0.01 -0.01 -0.04 2.88 2.44 1oycA1 ASN 25 HB3 -1.88 0.01 -0.13 -0.04 2.79 0.75 1oycA1 GLU 26 H -0.38 0.21 0.05 -0.55 8.60 7.92 1oycA1 GLU 26 HA -0.11 0.18 0.84 -0.75 4.29 4.45 1oycA1 GLU 26 HB2 0.06 -0.02 0.15 -0.04 2.09 2.23 1oycA1 GLU 26 HB3 0.01 0.04 -0.00 -0.04 1.99 2.01 1oycA1 GLU 26 HG2 -0.03 0.02 -0.16 -0.04 2.34 2.12 1oycA1 GLU 26 HG3 -0.04 0.00 -0.30 -0.04 2.34 1.96 1oycA1 LEU 27 H -0.13 0.58 0.35 -0.55 8.37 8.62 1oycA1 LEU 27 HA 0.11 0.15 0.68 -0.75 4.35 4.54 1oycA1 LEU 27 HB2 -0.13 -0.01 0.09 -0.04 1.64 1.55 1oycA1 LEU 27 HB3 -0.18 0.16 0.21 -0.04 1.64 1.79 1oycA1 LEU 27 HG -0.20 0.06 -0.05 -0.04 1.64 1.41 1oycA1 LEU 27 HD13 -0.23 -0.04 -0.05 -0.04 0.93 0.58 1oycA1 LEU 27 HD23 -0.25 -0.04 -0.25 -0.04 0.89 0.31 1oycA1 LEU 28 H 0.05 0.39 0.38 -0.55 8.37 8.65 1oycA1 LEU 28 HA 0.08 0.05 0.59 -0.75 4.35 4.32 1oycA1 LEU 28 HB2 0.17 0.03 0.32 -0.04 1.64 2.11 1oycA1 LEU 28 HB3 0.24 0.01 0.05 -0.04 1.64 1.90 1oycA1 LEU 28 HG 0.12 -0.06 0.05 -0.04 1.64 1.70 1oycA1 LEU 28 HD13 0.11 0.02 -0.07 -0.04 0.93 0.94 1oycA1 LEU 28 HD23 0.11 0.00 -0.12 -0.04 0.89 0.85 1oycA1 HIS 29 H -0.23 0.23 -0.03 -0.55 8.41 7.84 1oycA1 HIS 29 HA -0.09 0.17 0.31 -0.75 4.63 4.27 1oycA1 HIS 29 HB2 -0.44 0.04 0.16 -0.04 3.26 2.98 1oycA1 HIS 29 HB3 0.08 0.13 -0.21 -0.04 3.20 3.16 1oycA1 HIS 29 HD2 0.11 0.13 -0.26 -0.04 6.97 6.90 1oycA1 HIS 29 HE1 0.12 0.07 0.00 -0.04 7.75 7.91 1oycA1 ARG 30 H -0.16 0.77 0.28 -0.55 8.46 8.80 1oycA1 ARG 30 HA -0.16 0.20 0.71 -0.75 4.34 4.33 1oycA1 ARG 30 HB2 -0.13 -0.03 0.18 -0.04 1.90 1.88 1oycA1 ARG 30 HB3 -0.12 -0.15 0.25 -0.04 1.80 1.74 1oycA1 ARG 30 HG2 -0.11 -0.05 -0.26 -0.04 1.67 1.21 1oycA1 ARG 30 HG3 -0.10 0.14 -0.20 -0.04 1.67 1.47 1oycA1 ARG 30 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1oycA1 ARG 30 HD3 -0.08 -0.03 -0.11 -0.04 3.22 2.96 1oycA1 ALA 31 H 0.18 0.24 -0.24 -0.55 8.40 8.04 1oycA1 ALA 31 HA 0.14 0.17 0.90 -0.75 4.34 4.79 1oycA1 ALA 31 HB3 0.32 -0.02 0.06 -0.04 1.41 1.72 1oycA1 VAL 32 H 0.07 0.61 0.36 -0.55 8.24 8.73 1oycA1 VAL 32 HA 0.03 0.34 1.05 -0.75 4.13 4.79 1oycA1 VAL 32 HB -0.19 0.08 0.01 -0.04 2.12 1.98 1oycA1 VAL 32 HG13 -0.22 -0.00 -0.32 -0.04 0.97 0.39 1oycA1 VAL 32 HG23 -0.25 -0.02 -0.36 -0.04 0.95 0.29 1oycA1 ILE 33 H -0.08 0.55 0.21 -0.55 8.25 8.38 1oycA1 ILE 33 HA -0.01 0.12 0.74 -0.75 4.18 4.28 1oycA1 ILE 33 HB -0.15 -0.14 0.23 -0.04 1.89 1.80 1oycA1 ILE 33 HG12 -1.46 -0.03 -0.02 -0.04 1.49 -0.06 1oycA1 ILE 33 HG13 -0.36 0.09 0.05 -0.04 1.21 0.94 1oycA1 ILE 33 HG23 -0.27 0.03 0.03 -0.04 0.93 0.68 1oycA1 ILE 33 HD13 -0.80 0.03 0.02 -0.04 0.88 0.09 1oycA1 PRO 34 HA 0.12 0.09 0.37 -0.51 4.44 4.52 1oycA1 PRO 34 HB2 0.10 0.04 -0.09 -0.04 2.28 2.29 1oycA1 PRO 34 HB3 0.17 -0.05 -0.12 -0.04 2.02 1.98 1oycA1 PRO 34 HG2 0.05 0.07 -0.25 -0.04 2.03 1.85 1oycA1 PRO 34 HG3 0.09 -0.19 -0.36 -0.04 2.03 1.53 1oycA1 PRO 34 HD2 0.10 0.17 0.17 -0.04 3.68 4.07 1oycA1 PRO 34 HD3 0.16 0.13 0.08 -0.04 3.65 3.98 1oycA1 PRO 35 HA 0.04 0.28 0.10 -0.51 4.44 4.36 1oycA1 PRO 35 HB2 -0.17 -0.14 -0.07 -0.04 2.28 1.86 1oycA1 PRO 35 HB3 -0.05 0.20 -0.06 -0.04 2.02 2.07 1oycA1 PRO 35 HG2 -0.15 -0.06 0.00 -0.04 2.03 1.78 1oycA1 PRO 35 HG3 -0.18 -0.01 -0.07 -0.04 2.03 1.73 1oycA1 PRO 35 HD2 0.14 0.01 0.07 -0.04 3.68 3.86 1oycA1 PRO 35 HD3 0.09 0.18 -0.01 -0.04 3.65 3.87 1oycA1 LEU 36 H 0.08 0.24 -0.05 -0.55 8.37 8.09 1oycA1 LEU 36 HA -0.01 0.11 0.83 -0.75 4.35 4.53 1oycA1 LEU 36 HB2 0.10 0.03 0.10 -0.04 1.64 1.83 1oycA1 LEU 36 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.63 1oycA1 LEU 36 HG 0.02 0.18 -0.69 -0.04 1.64 1.11 1oycA1 LEU 36 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 1oycA1 LEU 36 HD23 -0.09 -0.05 -0.09 -0.04 0.89 0.62 1oycA1 THR 37 H 0.02 0.11 0.01 -0.55 8.28 7.87 1oycA1 THR 37 HA 0.03 -0.04 0.71 -0.75 4.39 4.34 1oycA1 THR 37 HB 0.19 0.03 0.07 -0.04 4.32 4.57 1oycA1 THR 37 HG23 0.01 0.00 -0.11 -0.04 1.22 1.07 1oycA1 ARG 38 H 0.05 -0.02 0.27 -0.55 8.46 8.21 1oycA1 ARG 38 HA 0.23 0.52 1.14 -0.75 4.34 5.48 1oycA1 ARG 38 HB2 -0.06 -0.15 0.07 -0.04 1.90 1.71 1oycA1 ARG 38 HB3 -0.15 0.09 0.16 -0.04 1.80 1.87 1oycA1 ARG 38 HG2 0.08 0.07 -0.42 -0.04 1.67 1.36 1oycA1 ARG 38 HG3 -0.02 0.00 -0.02 -0.04 1.67 1.59 1oycA1 ARG 38 HD2 0.17 0.43 0.26 -0.04 3.22 4.04 1oycA1 ARG 38 HD3 0.09 -0.02 -0.13 -0.04 3.22 3.12 1oycA1 MET 39 H -0.02 -0.09 0.17 -0.55 8.47 7.98 1oycA1 MET 39 HA -0.01 0.20 0.34 -0.75 4.52 4.30 1oycA1 MET 39 HB2 -0.03 0.15 -0.23 -0.04 2.15 2.00 1oycA1 MET 39 HB3 -0.04 -0.06 0.06 -0.04 2.03 1.96 1oycA1 MET 39 HG2 -0.51 -0.05 -0.32 -0.04 2.63 1.71 1oycA1 MET 39 HG3 -0.53 0.02 -0.18 -0.04 2.56 1.83 1oycA1 MET 39 HE3 -0.41 0.01 -0.10 -0.04 2.10 1.56 1oycA1 ARG 40 H -0.06 -0.03 -0.11 -0.55 8.46 7.70 1oycA1 ARG 40 HA 0.02 0.28 0.98 -0.75 4.34 4.86 1oycA1 ARG 40 HB2 -0.27 -0.04 0.04 -0.04 1.90 1.60 1oycA1 ARG 40 HB3 0.06 -0.17 0.16 -0.04 1.80 1.81 1oycA1 ARG 40 HG2 -0.13 -0.08 0.02 -0.04 1.67 1.45 1oycA1 ARG 40 HG3 0.11 -0.03 0.16 -0.04 1.67 1.87 1oycA1 ARG 40 HD2 -0.23 0.16 -0.12 -0.04 3.22 2.99 1oycA1 ARG 40 HD3 -0.99 -0.12 -0.02 -0.04 3.22 2.05 1oycA1 ALA 41 H 0.01 0.51 -0.12 -0.55 8.40 8.26 1oycA1 ALA 41 HA -0.06 0.01 0.64 -0.75 4.34 4.18 1oycA1 ALA 41 HB3 -0.00 -0.03 -0.56 -0.04 1.41 0.78 1oycA1 LEU 42 H -0.06 0.63 0.14 -0.55 8.37 8.53 1oycA1 LEU 42 HA 0.00 0.11 0.33 -0.75 4.35 4.05 1oycA1 LEU 42 HB2 -0.08 -0.04 0.01 -0.04 1.64 1.49 1oycA1 LEU 42 HB3 -0.06 0.10 -0.04 -0.04 1.64 1.60 1oycA1 LEU 42 HG -0.13 -0.01 -0.02 -0.04 1.64 1.44 1oycA1 LEU 42 HD13 -0.15 -0.05 0.00 -0.04 0.93 0.70 1oycA1 LEU 42 HD23 -0.13 0.02 -0.09 -0.04 0.89 0.65 1oycA1 HIS 43 H 0.10 0.19 0.14 -0.55 8.41 8.30 1oycA1 HIS 43 HA 0.05 -0.10 0.68 -0.75 4.63 4.50 1oycA1 HIS 43 HB2 0.06 0.08 -0.04 -0.04 3.26 3.33 1oycA1 HIS 43 HB3 0.04 0.02 0.08 -0.04 3.20 3.30 1oycA1 HIS 43 HD2 0.03 0.02 -0.19 -0.04 6.97 6.80 1oycA1 HIS 43 HE1 0.06 0.03 0.01 -0.04 7.75 7.81 1oycA1 PRO 44 HA -0.86 -0.01 0.42 -0.51 4.44 3.48 1oycA1 PRO 44 HB2 -0.18 0.05 0.06 -0.04 2.28 2.16 1oycA1 PRO 44 HB3 -0.47 0.04 0.11 -0.04 2.02 1.66 1oycA1 PRO 44 HG2 -0.11 0.03 0.02 -0.04 2.03 1.92 1oycA1 PRO 44 HG3 -0.12 0.05 0.10 -0.04 2.03 2.02 1oycA1 PRO 44 HD2 -0.11 0.05 -0.12 -0.04 3.68 3.45 1oycA1 PRO 44 HD3 -0.10 0.15 0.53 -0.04 3.65 4.20 1oycA1 GLY 45 H -0.01 0.14 0.18 -0.55 8.43 8.20 1oycA1 GLY 45 HA2 0.04 -0.01 0.23 -0.51 4.01 3.75 1oycA1 GLY 45 HA3 -0.05 0.24 0.45 -0.51 4.01 4.14 1oycA1 ASN 46 H 0.04 0.36 0.03 -0.55 8.53 8.42 1oycA1 ASN 46 HD21 0.43 -0.05 0.05 -0.04 7.03 7.42 1oycA1 ASN 46 HD22 0.37 0.56 0.05 -0.04 7.74 8.68 1oycA1 ASN 46 HA 0.10 0.18 0.12 -0.75 4.76 4.40 1oycA1 ASN 46 HB2 0.03 0.12 -0.27 -0.04 2.88 2.72 1oycA1 ASN 46 HB3 0.18 -0.06 0.14 -0.04 2.79 3.01 1oycA1 ILE 47 H -0.05 0.45 -0.00 -0.55 8.25 8.09 1oycA1 ILE 47 HA -0.18 0.14 0.39 -0.75 4.18 3.77 1oycA1 ILE 47 HB -0.12 -0.11 0.02 -0.04 1.89 1.64 1oycA1 ILE 47 HG12 -0.09 0.11 -0.09 -0.04 1.49 1.39 1oycA1 ILE 47 HG13 -0.10 0.01 -0.06 -0.04 1.21 1.02 1oycA1 ILE 47 HG23 -0.17 0.04 -0.07 -0.04 0.93 0.69 1oycA1 ILE 47 HD13 -0.13 0.02 -0.22 -0.04 0.88 0.52 1oycA1 PRO 48 HA -0.31 -0.01 0.46 -0.51 4.44 4.07 1oycA1 PRO 48 HB2 -0.60 0.02 -0.02 -0.04 2.28 1.64 1oycA1 PRO 48 HB3 -0.92 0.04 0.00 -0.04 2.02 1.10 1oycA1 PRO 48 HG2 -1.68 0.09 0.05 -0.04 2.03 0.45 1oycA1 PRO 48 HG3 -1.01 0.04 0.07 -0.04 2.03 1.08 1oycA1 PRO 48 HD2 -0.37 0.13 0.30 -0.04 3.68 3.70 1oycA1 PRO 48 HD3 -0.28 0.22 0.36 -0.04 3.65 3.91 1oycA1 ASN 49 H -0.12 0.11 0.09 -0.55 8.53 8.06 1oycA1 ASN 49 HD21 -0.84 -0.04 0.00 -0.04 7.03 6.11 1oycA1 ASN 49 HD22 -0.19 0.46 0.13 -0.04 7.74 8.09 1oycA1 ASN 49 HA -0.18 0.04 0.37 -0.75 4.76 4.24 1oycA1 ASN 49 HB2 -0.03 0.50 0.18 -0.04 2.88 3.50 1oycA1 ASN 49 HB3 0.07 -0.16 0.20 -0.04 2.79 2.85 1oycA1 ARG 50 H -0.21 0.20 0.25 -0.55 8.46 8.15 1oycA1 ARG 50 HA -0.14 0.12 0.33 -0.75 4.34 3.90 1oycA1 ARG 50 HB2 -0.17 -0.03 0.07 -0.04 1.90 1.73 1oycA1 ARG 50 HB3 -0.12 0.03 0.11 -0.04 1.80 1.77 1oycA1 ARG 50 HG2 -0.16 0.15 0.09 -0.04 1.67 1.72 1oycA1 ARG 50 HG3 -0.15 -0.02 0.08 -0.04 1.67 1.54 1oycA1 ARG 50 HD2 -0.11 -0.01 0.02 -0.04 3.22 3.08 1oycA1 ARG 50 HD3 -0.11 0.01 0.04 -0.04 3.22 3.13 1oycA1 ASP 51 H -0.40 0.00 -0.28 -0.55 8.40 7.18 1oycA1 ASP 51 HA -0.15 0.29 0.98 -0.75 4.63 5.00 1oycA1 ASP 51 HB2 -1.41 -0.02 -0.03 -0.04 2.71 1.21 1oycA1 ASP 51 HB3 -0.34 0.04 0.05 -0.04 2.70 2.41 1oycA1 TRP 52 H -0.03 0.11 -0.07 -0.55 7.97 7.42 1oycA1 TRP 52 HE1 0.05 0.04 -0.08 -0.04 10.20 10.17 1oycA1 TRP 52 HA 0.07 0.28 1.04 -0.75 4.62 5.26 1oycA1 TRP 52 HB2 0.33 0.06 -0.08 -0.04 3.23 3.49 1oycA1 TRP 52 HB3 0.22 0.02 0.09 -0.04 3.23 3.51 1oycA1 TRP 52 HD1 0.07 0.21 -0.23 -0.04 7.22 7.23 1oycA1 TRP 52 HE3 -0.04 0.07 -0.09 -0.04 7.59 7.48 1oycA1 TRP 52 HZ2 0.03 0.03 -0.07 -0.04 7.44 7.39 1oycA1 TRP 52 HZ3 -0.06 0.04 -0.20 -0.04 7.13 6.88 1oycA1 TRP 52 HH2 0.01 0.12 -0.26 -0.04 7.19 7.03 1oycA1 ALA 53 H 0.13 0.41 0.09 -0.55 8.40 8.48 1oycA1 ALA 53 HA 0.25 0.14 0.42 -0.75 4.34 4.40 1oycA1 ALA 53 HB3 0.09 0.01 0.04 -0.04 1.41 1.50 1oycA1 VAL 54 H 0.07 0.15 -0.10 -0.55 8.24 7.82 1oycA1 VAL 54 HA 0.14 0.10 0.48 -0.75 4.13 4.09 1oycA1 VAL 54 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 1oycA1 VAL 54 HG13 0.05 0.03 -0.11 -0.04 0.97 0.90 1oycA1 VAL 54 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 1oycA1 GLU 55 H 0.12 0.08 -0.34 -0.55 8.60 7.92 1oycA1 GLU 55 HA 0.06 0.08 0.36 -0.75 4.29 4.04 1oycA1 GLU 55 HB2 0.10 -0.01 0.07 -0.04 2.09 2.21 1oycA1 GLU 55 HB3 0.12 0.04 0.09 -0.04 1.99 2.21 1oycA1 GLU 55 HG2 0.07 -0.01 0.01 -0.04 2.34 2.37 1oycA1 GLU 55 HG3 0.04 0.06 -0.13 -0.04 2.34 2.27 1oycA1 TYR 56 H 0.07 0.39 -0.15 -0.55 8.29 8.06 1oycA1 TYR 56 HA -0.21 0.06 0.34 -0.75 4.56 3.99 1oycA1 TYR 56 HB2 -0.97 -0.02 0.07 -0.04 3.06 2.10 1oycA1 TYR 56 HB3 -0.44 0.03 0.17 -0.04 2.98 2.69 1oycA1 TYR 56 HD2 -0.73 0.09 -0.02 -0.04 7.15 6.46 1oycA1 TYR 56 HE2 -0.30 0.00 0.02 -0.04 6.85 6.53 1oycA1 TYR 57 H 0.16 0.41 -0.31 -0.55 8.29 8.01 1oycA1 TYR 57 HA -0.22 0.05 0.37 -0.75 4.56 4.01 1oycA1 TYR 57 HB2 0.07 0.11 0.18 -0.04 3.06 3.38 1oycA1 TYR 57 HB3 0.04 0.03 0.01 -0.04 2.98 3.02 1oycA1 TYR 57 HD2 0.08 0.08 -0.04 -0.04 7.15 7.23 1oycA1 TYR 57 HE2 0.20 -0.03 -0.07 -0.04 6.85 6.91 1oycA1 THR 58 H 0.11 0.55 -0.04 -0.55 8.28 8.36 1oycA1 THR 58 HA 0.06 0.03 0.12 -0.75 4.39 3.84 1oycA1 THR 58 HB 0.05 0.05 0.18 -0.04 4.32 4.56 1oycA1 THR 58 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.06 1oycA1 GLN 59 H -0.01 0.52 -0.22 -0.55 8.47 8.22 1oycA1 GLN 59 HE21 0.03 0.42 0.14 -0.04 6.97 7.52 1oycA1 GLN 59 HE22 0.03 -0.11 0.01 -0.04 7.69 7.58 1oycA1 GLN 59 HA 0.01 -0.01 0.43 -0.75 4.36 4.04 1oycA1 GLN 59 HB2 -0.08 0.19 0.08 -0.04 2.15 2.30 1oycA1 GLN 59 HB3 -0.01 -0.07 -0.08 -0.04 2.02 1.82 1oycA1 GLN 59 HG2 0.02 -0.09 0.03 -0.04 2.40 2.31 1oycA1 GLN 59 HG3 0.01 0.14 0.03 -0.04 2.39 2.53 1oycA1 ARG 60 H -0.14 0.40 -0.08 -0.55 8.46 8.09 1oycA1 ARG 60 HA 0.04 0.16 0.83 -0.75 4.34 4.61 1oycA1 ARG 60 HB2 -0.32 0.08 0.21 -0.04 1.90 1.84 1oycA1 ARG 60 HB3 -0.35 -0.10 0.14 -0.04 1.80 1.44 1oycA1 ARG 60 HG2 0.02 -0.02 0.12 -0.04 1.67 1.74 1oycA1 ARG 60 HG3 -0.09 -0.08 0.00 -0.04 1.67 1.45 1oycA1 ARG 60 HD2 -0.99 0.22 0.09 -0.04 3.22 2.50 1oycA1 ARG 60 HD3 -0.57 -0.13 -0.00 -0.04 3.22 2.47 1oycA1 ALA 61 H 0.00 0.39 -0.36 -0.55 8.40 7.89 1oycA1 ALA 61 HA 0.02 0.06 0.51 -0.75 4.34 4.18 1oycA1 ALA 61 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1oycA1 GLN 62 H 0.06 0.19 -0.76 -0.55 8.47 7.41 1oycA1 GLN 62 HE21 0.04 -0.21 -0.05 -0.04 6.97 6.71 1oycA1 GLN 62 HE22 0.05 0.63 0.09 -0.04 7.69 8.42 1oycA1 GLN 62 HA 0.04 0.14 -0.13 -0.75 4.36 3.65 1oycA1 GLN 62 HB2 0.04 -0.11 -0.02 -0.04 2.15 2.01 1oycA1 GLN 62 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1oycA1 GLN 62 HG2 0.08 0.38 0.18 -0.04 2.40 3.00 1oycA1 GLN 62 HG3 0.07 -0.18 0.06 -0.04 2.39 2.29 1oycA1 ARG 63 H 0.09 0.09 -0.03 -0.55 8.46 8.06 1oycA1 ARG 63 HA 0.06 0.08 0.69 -0.75 4.34 4.41 1oycA1 ARG 63 HB2 0.03 -0.13 0.09 -0.04 1.90 1.85 1oycA1 ARG 63 HB3 0.09 -0.06 0.16 -0.04 1.80 1.95 1oycA1 ARG 63 HG2 -0.18 -0.17 -0.05 -0.04 1.67 1.23 1oycA1 ARG 63 HG3 0.11 0.16 -0.25 -0.04 1.67 1.64 1oycA1 ARG 63 HD2 0.09 0.12 -0.08 -0.04 3.22 3.31 1oycA1 ARG 63 HD3 0.05 0.08 0.06 -0.04 3.22 3.38 1oycA1 PRO 64 HA 0.03 0.25 0.27 -0.51 4.44 4.49 1oycA1 PRO 64 HB2 0.05 -0.01 0.03 -0.04 2.28 2.30 1oycA1 PRO 64 HB3 0.02 0.14 0.15 -0.04 2.02 2.29 1oycA1 PRO 64 HG2 0.08 -0.04 0.11 -0.04 2.03 2.14 1oycA1 PRO 64 HG3 0.04 -0.03 0.12 -0.04 2.03 2.12 1oycA1 PRO 64 HD2 0.06 -0.07 0.31 -0.04 3.68 3.94 1oycA1 PRO 64 HD3 0.04 0.32 0.30 -0.04 3.65 4.27 1oycA1 GLY 65 H -0.04 0.77 0.41 -0.55 8.43 9.02 1oycA1 GLY 65 HA2 0.27 0.12 0.48 -0.51 4.01 4.36 1oycA1 GLY 65 HA3 0.18 -0.03 0.80 -0.51 4.01 4.44 1oycA1 THR 66 H 0.10 0.24 0.07 -0.55 8.28 8.14 1oycA1 THR 66 HA -0.05 0.09 0.69 -0.75 4.39 4.36 1oycA1 THR 66 HB 0.10 -0.03 0.07 -0.04 4.32 4.43 1oycA1 THR 66 HG23 0.12 0.04 -0.12 -0.04 1.22 1.21 1oycA1 MET 67 H -0.03 0.23 0.17 -0.55 8.47 8.29 1oycA1 MET 67 HA 0.24 0.07 0.62 -0.75 4.52 4.70 1oycA1 MET 67 HB2 -0.15 0.07 -0.00 -0.04 2.15 2.03 1oycA1 MET 67 HB3 -0.18 -0.07 0.08 -0.04 2.03 1.82 1oycA1 MET 67 HG2 -0.29 -0.04 -0.47 -0.04 2.63 1.78 1oycA1 MET 67 HG3 -0.19 0.01 -0.20 -0.04 2.56 2.13 1oycA1 MET 67 HE3 -1.92 -0.01 -0.29 -0.04 2.10 -0.16 1oycA1 ILE 68 H 0.18 0.50 0.05 -0.55 8.25 8.43 1oycA1 ILE 68 HA -0.02 0.10 0.90 -0.75 4.18 4.41 1oycA1 ILE 68 HB 0.09 0.10 0.19 -0.04 1.89 2.22 1oycA1 ILE 68 HG12 -0.06 0.00 -0.22 -0.04 1.49 1.18 1oycA1 ILE 68 HG13 0.05 0.10 -0.22 -0.04 1.21 1.10 1oycA1 ILE 68 HG23 0.15 -0.03 -0.23 -0.04 0.93 0.78 1oycA1 ILE 68 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 1oycA1 ILE 69 H 0.02 0.68 0.10 -0.55 8.25 8.50 1oycA1 ILE 69 HA 0.17 0.21 0.94 -0.75 4.18 4.74 1oycA1 ILE 69 HB 0.05 -0.05 -0.06 -0.04 1.89 1.79 1oycA1 ILE 69 HG12 -0.05 0.00 -0.26 -0.04 1.49 1.15 1oycA1 ILE 69 HG13 -0.13 0.04 -0.33 -0.04 1.21 0.75 1oycA1 ILE 69 HG23 0.12 0.02 -0.19 -0.04 0.93 0.84 1oycA1 ILE 69 HD13 -0.22 -0.04 -0.21 -0.04 0.88 0.37 1oycA1 THR 70 H 0.10 0.45 0.21 -0.55 8.28 8.49 1oycA1 THR 70 HA 0.37 0.05 0.32 -0.75 4.39 4.37 1oycA1 THR 70 HB 0.40 -0.06 0.09 -0.04 4.32 4.71 1oycA1 THR 70 HG23 -0.03 0.06 -0.08 -0.04 1.22 1.13 1oycA1 GLU 71 H 0.40 0.13 0.11 -0.55 8.60 8.69 1oycA1 GLU 71 HA 0.06 -0.05 0.22 -0.75 4.29 3.77 1oycA1 GLU 71 HB2 0.29 0.03 -0.30 -0.04 2.09 2.07 1oycA1 GLU 71 HB3 0.09 -0.08 -0.10 -0.04 1.99 1.86 1oycA1 GLU 71 HG2 0.17 0.13 0.17 -0.04 2.34 2.77 1oycA1 GLU 71 HG3 0.40 0.00 0.13 -0.04 2.34 2.83 1oycA1 GLY 72 H -0.38 -0.02 -0.02 -0.55 8.43 7.46 1oycA1 GLY 72 HA2 -0.11 0.17 0.05 -0.51 4.01 3.62 1oycA1 GLY 72 HA3 -0.65 -0.08 0.15 -0.51 4.01 2.93 1oycA1 ALA 73 H 0.16 0.70 0.32 -0.55 8.40 9.03 1oycA1 ALA 73 HA 0.17 0.30 0.83 -0.75 4.34 4.89 1oycA1 ALA 73 HB3 0.11 -0.01 -0.16 -0.04 1.41 1.31 1oycA1 PHE 74 H 0.19 0.62 0.34 -0.55 8.34 8.94 1oycA1 PHE 74 HA 0.17 0.25 0.53 -0.75 4.62 4.81 1oycA1 PHE 74 HB2 0.49 -0.03 0.06 -0.04 3.15 3.62 1oycA1 PHE 74 HB3 0.14 -0.02 -0.09 -0.04 3.06 3.05 1oycA1 PHE 74 HD2 0.04 0.05 -0.19 -0.04 7.28 7.14 1oycA1 PHE 74 HE2 -0.77 0.12 -0.03 -0.04 7.38 6.66 1oycA1 PHE 74 HZ -0.42 -0.04 -0.04 -0.04 7.32 6.78 1oycA1 ILE 75 H 0.17 0.37 0.29 -0.55 8.25 8.53 1oycA1 ILE 75 HA 0.20 0.13 0.26 -0.75 4.18 4.02 1oycA1 ILE 75 HB -0.06 0.13 -0.09 -0.04 1.89 1.84 1oycA1 ILE 75 HG12 -0.16 0.07 0.08 -0.04 1.49 1.43 1oycA1 ILE 75 HG13 -0.07 -0.06 -0.19 -0.04 1.21 0.85 1oycA1 ILE 75 HG23 -0.13 0.03 0.01 -0.04 0.93 0.80 1oycA1 ILE 75 HD13 -0.69 -0.03 -0.13 -0.04 0.88 -0.01 1oycA1 SER 76 H 0.08 0.14 -0.23 -0.55 8.46 7.91 1oycA1 SER 76 HA -0.60 0.15 0.39 -0.75 4.49 3.68 1oycA1 SER 76 HB2 -0.36 0.07 0.16 -0.04 3.95 3.79 1oycA1 SER 76 HB3 -0.12 0.20 -0.29 -0.04 3.93 3.68 1oycA1 PRO 77 HA -0.71 0.09 0.42 -0.51 4.44 3.74 1oycA1 PRO 77 HB2 -0.33 0.12 -0.05 -0.04 2.28 1.98 1oycA1 PRO 77 HB3 -0.40 0.06 0.06 -0.04 2.02 1.71 1oycA1 PRO 77 HG2 -0.46 0.06 0.09 -0.04 2.03 1.69 1oycA1 PRO 77 HG3 -0.55 0.10 0.06 -0.04 2.03 1.59 1oycA1 PRO 77 HD2 -0.93 0.16 0.23 -0.04 3.68 3.10 1oycA1 PRO 77 HD3 -2.96 0.15 0.08 -0.04 3.65 0.88 1oycA1 GLN 78 H -0.36 0.13 -0.18 -0.55 8.47 7.52 1oycA1 GLN 78 HE21 -0.04 0.37 0.14 -0.04 6.97 7.40 1oycA1 GLN 78 HE22 -0.01 -0.08 0.08 -0.04 7.69 7.64 1oycA1 GLN 78 HA -0.19 0.19 0.38 -0.75 4.36 3.99 1oycA1 GLN 78 HB2 -0.24 0.05 0.05 -0.04 2.15 1.97 1oycA1 GLN 78 HB3 -0.30 -0.03 -0.02 -0.04 2.02 1.63 1oycA1 GLN 78 HG2 -0.27 -0.01 -0.02 -0.04 2.40 2.06 1oycA1 GLN 78 HG3 -0.06 -0.02 -0.07 -0.04 2.39 2.20 1oycA1 ALA 79 H -0.24 0.15 -0.54 -0.55 8.40 7.23 1oycA1 ALA 79 HA -0.02 0.06 0.53 -0.75 4.34 4.15 1oycA1 ALA 79 HB3 -0.05 -0.02 0.20 -0.04 1.41 1.50 1oycA1 GLY 80 H -0.46 0.33 -0.68 -0.55 8.43 7.07 1oycA1 GLY 80 HA2 -2.46 0.08 0.49 -0.51 4.01 1.61 1oycA1 GLY 80 HA3 -1.20 0.01 0.28 -0.51 4.01 2.59 1oycA1 GLY 81 H -0.50 0.05 0.14 -0.55 8.43 7.58 1oycA1 GLY 81 HA2 -0.17 0.07 0.28 -0.51 4.01 3.68 1oycA1 GLY 81 HA3 -0.38 0.20 0.74 -0.51 4.01 4.06 1oycA1 TYR 82 H 0.01 0.11 0.17 -0.55 8.29 8.02 1oycA1 TYR 82 HA 0.01 0.20 0.82 -0.75 4.56 4.83 1oycA1 TYR 82 HB2 0.27 -0.01 0.08 -0.04 3.06 3.35 1oycA1 TYR 82 HB3 0.06 -0.01 0.02 -0.04 2.98 3.01 1oycA1 TYR 82 HD2 -0.40 0.06 -0.02 -0.04 7.15 6.75 1oycA1 TYR 82 HE2 -0.50 0.06 -0.04 -0.04 6.85 6.34 1oycA1 ASP 83 H 0.22 0.21 0.06 -0.55 8.40 8.33 1oycA1 ASP 83 HA 0.26 0.10 0.35 -0.75 4.63 4.58 1oycA1 ASP 83 HB2 0.05 0.03 0.04 -0.04 2.71 2.79 1oycA1 ASP 83 HB3 0.08 0.01 -0.01 -0.04 2.70 2.74 1oycA1 ASN 84 H 0.18 -0.00 -0.31 -0.55 8.53 7.85 1oycA1 ASN 84 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 1oycA1 ASN 84 HD22 0.08 -0.09 -0.04 -0.04 7.74 7.64 1oycA1 ASN 84 HA 0.12 0.39 0.64 -0.75 4.76 5.16 1oycA1 ASN 84 HB2 0.06 -0.08 0.01 -0.04 2.88 2.84 1oycA1 ASN 84 HB3 0.05 0.11 0.00 -0.04 2.79 2.92 1oycA1 ALA 85 H 0.23 0.32 -0.34 -0.55 8.40 8.06 1oycA1 ALA 85 HA 0.07 0.08 0.92 -0.75 4.34 4.66 1oycA1 ALA 85 HB3 0.02 0.01 0.03 -0.04 1.41 1.44 1oycA1 PRO 86 HA 0.05 0.19 0.33 -0.51 4.44 4.50 1oycA1 PRO 86 HB2 0.33 0.15 -0.02 -0.04 2.28 2.70 1oycA1 PRO 86 HB3 -0.05 -0.07 -0.10 -0.04 2.02 1.76 1oycA1 PRO 86 HG2 0.44 0.10 -0.07 -0.04 2.03 2.46 1oycA1 PRO 86 HG3 0.29 0.00 -0.02 -0.04 2.03 2.25 1oycA1 PRO 86 HD2 0.09 0.19 0.18 -0.04 3.68 4.10 1oycA1 PRO 86 HD3 0.09 0.02 0.18 -0.04 3.65 3.90 1oycA1 GLY 87 H 0.01 0.52 0.32 -0.55 8.43 8.73 1oycA1 GLY 87 HA2 0.34 -0.00 1.03 -0.51 4.01 4.87 1oycA1 GLY 87 HA3 0.20 -0.03 0.39 -0.51 4.01 4.05 1oycA1 VAL 88 H 0.36 0.53 0.09 -0.55 8.24 8.67 1oycA1 VAL 88 HA 0.09 0.06 0.59 -0.75 4.13 4.12 1oycA1 VAL 88 HB 0.05 -0.06 -0.51 -0.04 2.12 1.55 1oycA1 VAL 88 HG13 0.12 0.05 -0.15 -0.04 0.97 0.95 1oycA1 VAL 88 HG23 -0.27 0.02 -0.06 -0.04 0.95 0.61 1oycA1 TRP 89 H -0.18 0.04 -0.01 -0.55 7.97 7.27 1oycA1 TRP 89 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 1oycA1 TRP 89 HA 0.05 0.37 1.20 -0.75 4.62 5.50 1oycA1 TRP 89 HB2 0.03 0.01 0.15 -0.04 3.23 3.38 1oycA1 TRP 89 HB3 0.05 0.21 -0.12 -0.04 3.23 3.33 1oycA1 TRP 89 HD1 0.03 0.01 -0.21 -0.04 7.22 7.01 1oycA1 TRP 89 HE3 0.14 0.12 -0.25 -0.04 7.59 7.56 1oycA1 TRP 89 HZ2 0.05 0.01 -0.06 -0.04 7.44 7.40 1oycA1 TRP 89 HZ3 0.28 0.02 -0.15 -0.04 7.13 7.23 1oycA1 TRP 89 HH2 0.13 0.01 -0.14 -0.04 7.19 7.14 1oycA1 SER 90 H -0.42 0.06 0.03 -0.55 8.46 7.58 1oycA1 SER 90 HA 0.03 0.33 0.92 -0.75 4.49 5.02 1oycA1 SER 90 HB2 -0.06 -0.03 0.16 -0.04 3.95 3.97 1oycA1 SER 90 HB3 -0.37 0.08 -0.02 -0.04 3.93 3.58 1oycA1 GLU 91 H -0.01 0.20 0.18 -0.55 8.60 8.43 1oycA1 GLU 91 HA -0.00 0.19 0.36 -0.75 4.29 4.08 1oycA1 GLU 91 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.06 1oycA1 GLU 91 HB3 -0.01 0.06 0.00 -0.04 1.99 2.01 1oycA1 GLU 91 HG2 0.01 0.07 0.03 -0.04 2.34 2.42 1oycA1 GLU 91 HG3 0.02 -0.02 0.09 -0.04 2.34 2.38 1oycA1 GLU 92 H -0.06 0.07 -0.04 -0.55 8.60 8.02 1oycA1 GLU 92 HA -0.06 0.13 0.27 -0.75 4.29 3.87 1oycA1 GLU 92 HB2 -0.12 0.03 -0.10 -0.04 2.09 1.86 1oycA1 GLU 92 HB3 -0.09 0.06 0.04 -0.04 1.99 1.96 1oycA1 GLU 92 HG2 -0.05 0.04 0.03 -0.04 2.34 2.32 1oycA1 GLU 92 HG3 -0.05 -0.08 0.06 -0.04 2.34 2.23 1oycA1 GLN 93 H -0.15 -0.01 -0.47 -0.55 8.47 7.29 1oycA1 GLN 93 HE21 -2.66 -0.16 -0.01 -0.04 6.97 4.10 1oycA1 GLN 93 HE22 -0.67 0.53 0.14 -0.04 7.69 7.66 1oycA1 GLN 93 HA -0.17 0.09 0.55 -0.75 4.36 4.08 1oycA1 GLN 93 HB2 -0.15 -0.12 0.11 -0.04 2.15 1.95 1oycA1 GLN 93 HB3 0.07 0.22 0.11 -0.04 2.02 2.38 1oycA1 GLN 93 HG2 -0.23 0.18 0.15 -0.04 2.40 2.45 1oycA1 GLN 93 HG3 -0.30 -0.10 -0.05 -0.04 2.39 1.89 1oycA1 MET 94 H 0.00 0.43 -0.06 -0.55 8.47 8.30 1oycA1 MET 94 HA 0.21 0.00 0.32 -0.75 4.52 4.29 1oycA1 MET 94 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 1oycA1 MET 94 HB3 0.07 0.05 0.05 -0.04 2.03 2.16 1oycA1 MET 94 HG2 0.05 0.09 -0.12 -0.04 2.63 2.60 1oycA1 MET 94 HG3 0.07 0.07 -0.07 -0.04 2.56 2.59 1oycA1 MET 94 HE3 0.10 0.03 -0.15 -0.04 2.10 2.04 1oycA1 VAL 95 H -0.03 0.49 -0.29 -0.55 8.24 7.86 1oycA1 VAL 95 HA -0.02 0.05 0.47 -0.75 4.13 3.89 1oycA1 VAL 95 HB -0.06 0.09 0.13 -0.04 2.12 2.25 1oycA1 VAL 95 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1oycA1 VAL 95 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 1oycA1 GLU 96 H -0.14 0.39 -0.13 -0.55 8.60 8.18 1oycA1 GLU 96 HA -0.14 0.09 0.76 -0.75 4.29 4.25 1oycA1 GLU 96 HB2 -0.42 -0.00 0.03 -0.04 2.09 1.65 1oycA1 GLU 96 HB3 -0.24 -0.07 0.07 -0.04 1.99 1.71 1oycA1 GLU 96 HG2 -0.18 0.20 0.21 -0.04 2.34 2.54 1oycA1 GLU 96 HG3 -0.22 0.04 0.07 -0.04 2.34 2.20 1oycA1 TRP 97 H -0.10 0.50 -0.02 -0.55 7.97 7.81 1oycA1 TRP 97 HE1 -0.06 0.30 -0.01 -0.04 10.20 10.39 1oycA1 TRP 97 HA -0.51 -0.03 0.54 -0.75 4.62 3.87 1oycA1 TRP 97 HB2 -0.30 0.06 0.08 -0.04 3.23 3.03 1oycA1 TRP 97 HB3 -1.09 0.03 -0.06 -0.04 3.23 2.06 1oycA1 TRP 97 HD1 -0.11 -0.06 -0.26 -0.04 7.22 6.75 1oycA1 TRP 97 HE3 -0.51 -0.01 0.00 -0.04 7.59 7.03 1oycA1 TRP 97 HZ2 0.03 -0.02 -0.15 -0.04 7.44 7.26 1oycA1 TRP 97 HZ3 -0.11 -0.00 -0.06 -0.04 7.13 6.92 1oycA1 TRP 97 HH2 0.12 -0.02 -0.08 -0.04 7.19 7.17 1oycA1 THR 98 H -0.06 0.53 -0.09 -0.55 8.28 8.10 1oycA1 THR 98 HA 0.04 0.21 0.56 -0.75 4.39 4.44 1oycA1 THR 98 HB -0.01 0.06 0.18 -0.04 4.32 4.51 1oycA1 THR 98 HG23 0.06 0.03 0.05 -0.04 1.22 1.32 1oycA1 LYS 99 H -0.10 0.29 -0.34 -0.55 8.42 7.72 1oycA1 LYS 99 HA -0.01 0.05 0.20 -0.75 4.32 3.80 1oycA1 LYS 99 HB2 -0.09 0.09 0.19 -0.04 1.87 2.02 1oycA1 LYS 99 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.73 1oycA1 LYS 99 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1oycA1 LYS 99 HG3 -0.06 0.32 0.21 -0.04 1.46 1.89 1oycA1 LYS 99 HD2 -0.07 -0.03 0.08 -0.04 1.69 1.63 1oycA1 LYS 99 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 1oycA1 LYS 99 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1oycA1 LYS 99 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 1oycA1 ILE 100 H -0.15 0.34 -0.23 -0.55 8.25 7.66 1oycA1 ILE 100 HA 0.00 -0.04 0.35 -0.75 4.18 3.74 1oycA1 ILE 100 HB -0.18 0.18 0.15 -0.04 1.89 2.00 1oycA1 ILE 100 HG12 0.02 -0.09 -0.17 -0.04 1.49 1.21 1oycA1 ILE 100 HG13 -0.14 0.09 0.06 -0.04 1.21 1.18 1oycA1 ILE 100 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1oycA1 ILE 100 HD13 -0.35 -0.03 -0.12 -0.04 0.88 0.34 1oycA1 PHE 101 H -0.20 0.67 -0.09 -0.55 8.34 8.16 1oycA1 PHE 101 HA -0.21 -0.05 0.27 -0.75 4.62 3.87 1oycA1 PHE 101 HB2 -0.03 0.16 0.14 -0.04 3.15 3.38 1oycA1 PHE 101 HB3 -0.18 0.10 -0.10 -0.04 3.06 2.84 1oycA1 PHE 101 HD2 -0.04 0.12 -0.25 -0.04 7.28 7.06 1oycA1 PHE 101 HE2 -0.13 -0.05 -0.12 -0.04 7.38 7.04 1oycA1 PHE 101 HZ -0.53 -0.08 -0.08 -0.04 7.32 6.59 1oycA1 ASN 102 H 0.08 0.64 -0.19 -0.55 8.53 8.51 1oycA1 ASN 102 HD21 0.10 -0.05 0.02 -0.04 7.03 7.06 1oycA1 ASN 102 HD22 0.15 -0.01 0.01 -0.04 7.74 7.85 1oycA1 ASN 102 HA 0.13 0.08 0.45 -0.75 4.76 4.67 1oycA1 ASN 102 HB2 0.05 0.10 0.09 -0.04 2.88 3.07 1oycA1 ASN 102 HB3 0.07 -0.09 -0.00 -0.04 2.79 2.73 1oycA1 ALA 103 H 0.03 0.46 -0.12 -0.55 8.40 8.23 1oycA1 ALA 103 HA 0.04 0.02 0.40 -0.75 4.34 4.05 1oycA1 ALA 103 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1oycA1 ILE 104 H 0.00 0.42 -0.28 -0.55 8.25 7.84 1oycA1 ILE 104 HA 0.02 0.07 0.21 -0.75 4.18 3.72 1oycA1 ILE 104 HB -0.12 0.11 0.02 -0.04 1.89 1.86 1oycA1 ILE 104 HG12 0.05 0.03 -0.17 -0.04 1.49 1.36 1oycA1 ILE 104 HG13 0.03 0.04 -0.07 -0.04 1.21 1.17 1oycA1 ILE 104 HG23 -0.01 0.04 -0.43 -0.04 0.93 0.49 1oycA1 ILE 104 HD13 -0.07 -0.04 -0.15 -0.04 0.88 0.58 1oycA1 HIS 105 H -0.04 0.46 -0.12 -0.55 8.41 8.16 1oycA1 HIS 105 HA -0.10 0.16 0.56 -0.75 4.63 4.50 1oycA1 HIS 105 HB2 0.02 0.07 0.27 -0.04 3.26 3.58 1oycA1 HIS 105 HB3 -0.01 -0.08 0.08 -0.04 3.20 3.14 1oycA1 HIS 105 HD2 -0.10 0.39 0.10 -0.04 6.97 7.31 1oycA1 HIS 105 HE1 -0.08 0.43 0.13 -0.04 7.75 8.19 1oycA1 GLU 106 H 0.08 0.58 -0.22 -0.55 8.60 8.50 1oycA1 GLU 106 HA 0.03 -0.05 0.39 -0.75 4.29 3.92 1oycA1 GLU 106 HB2 0.03 0.21 0.08 -0.04 2.09 2.37 1oycA1 GLU 106 HB3 0.03 -0.09 -0.01 -0.04 1.99 1.87 1oycA1 GLU 106 HG2 0.03 -0.09 0.02 -0.04 2.34 2.27 1oycA1 GLU 106 HG3 0.04 0.19 0.00 -0.04 2.34 2.53 1oycA1 LYS 107 H 0.02 0.42 -0.28 -0.55 8.42 8.02 1oycA1 LYS 107 HA 0.01 0.02 0.66 -0.75 4.32 4.25 1oycA1 LYS 107 HB2 0.01 0.07 0.13 -0.04 1.87 2.03 1oycA1 LYS 107 HB3 0.01 0.10 0.12 -0.04 1.79 1.99 1oycA1 LYS 107 HG2 0.02 0.07 0.05 -0.04 1.46 1.57 1oycA1 LYS 107 HG3 0.03 0.08 -0.03 -0.04 1.46 1.50 1oycA1 LYS 107 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1oycA1 LYS 107 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1oycA1 LYS 107 HE2 0.03 0.01 -0.06 -0.04 2.99 2.92 1oycA1 LYS 107 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 1oycA1 LYS 108 H -0.02 0.51 -0.77 -0.55 8.42 7.59 1oycA1 LYS 108 HA -0.15 0.06 0.44 -0.75 4.32 3.92 1oycA1 LYS 108 HB2 -0.04 0.15 0.07 -0.04 1.87 2.01 1oycA1 LYS 108 HB3 -0.08 -0.12 0.26 -0.04 1.79 1.80 1oycA1 LYS 108 HG2 -0.03 0.00 0.04 -0.04 1.46 1.43 1oycA1 LYS 108 HG3 -0.01 0.10 -0.20 -0.04 1.46 1.30 1oycA1 LYS 108 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1oycA1 LYS 108 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 1oycA1 LYS 108 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 1oycA1 LYS 108 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1oycA1 SER 109 H -0.12 0.45 -0.21 -0.55 8.46 8.03 1oycA1 SER 109 HA -0.49 0.01 0.78 -0.75 4.49 4.03 1oycA1 SER 109 HB2 -0.04 0.03 0.05 -0.04 3.95 3.96 1oycA1 SER 109 HB3 -0.00 0.11 0.27 -0.04 3.93 4.27 1oycA1 PHE 110 H 0.11 0.60 0.32 -0.55 8.34 8.82 1oycA1 PHE 110 HA 0.21 0.19 0.71 -0.75 4.62 4.97 1oycA1 PHE 110 HB2 0.18 -0.05 -0.03 -0.04 3.15 3.21 1oycA1 PHE 110 HB3 0.23 -0.05 -0.03 -0.04 3.06 3.18 1oycA1 PHE 110 HD2 0.05 0.04 -0.32 -0.04 7.28 7.00 1oycA1 PHE 110 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 1oycA1 PHE 110 HZ 0.02 0.11 0.01 -0.04 7.32 7.42 1oycA1 VAL 111 H 0.15 0.18 0.16 -0.55 8.24 8.18 1oycA1 VAL 111 HA 0.17 0.32 0.87 -0.75 4.13 4.73 1oycA1 VAL 111 HB -0.05 0.09 -0.20 -0.04 2.12 1.92 1oycA1 VAL 111 HG13 -0.37 -0.03 0.07 -0.04 0.97 0.60 1oycA1 VAL 111 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.67 1oycA1 TRP 112 H 0.27 0.70 0.27 -0.55 7.97 8.66 1oycA1 TRP 112 HE1 -0.06 0.04 -0.23 -0.04 10.20 9.90 1oycA1 TRP 112 HA -0.07 0.29 0.60 -0.75 4.62 4.68 1oycA1 TRP 112 HB2 -0.01 0.03 -0.05 -0.04 3.23 3.17 1oycA1 TRP 112 HB3 0.07 -0.04 -0.36 -0.04 3.23 2.86 1oycA1 TRP 112 HD1 0.00 -0.05 -0.43 -0.04 7.22 6.70 1oycA1 TRP 112 HE3 0.19 0.02 -0.54 -0.04 7.59 7.22 1oycA1 TRP 112 HZ2 -0.03 0.06 -0.16 -0.04 7.44 7.27 1oycA1 TRP 112 HZ3 0.10 -0.05 -0.54 -0.04 7.13 6.60 1oycA1 TRP 112 HH2 0.08 0.14 -0.15 -0.04 7.19 7.23 1oycA1 VAL 113 H -0.11 0.59 0.31 -0.55 8.24 8.49 1oycA1 VAL 113 HA -0.08 0.05 0.72 -0.75 4.13 4.06 1oycA1 VAL 113 HB -0.15 0.01 0.13 -0.04 2.12 2.07 1oycA1 VAL 113 HG13 -0.30 0.01 -0.19 -0.04 0.97 0.44 1oycA1 VAL 113 HG23 -0.31 0.02 -0.05 -0.04 0.95 0.57 1oycA1 GLN 114 H 0.01 0.25 0.06 -0.55 8.47 8.25 1oycA1 GLN 114 HE21 -0.77 -0.04 -0.13 -0.04 6.97 6.00 1oycA1 GLN 114 HE22 -0.33 0.00 -0.19 -0.04 7.69 7.14 1oycA1 GLN 114 HA 0.09 0.18 0.90 -0.75 4.36 4.77 1oycA1 GLN 114 HB2 0.01 0.05 -0.06 -0.04 2.15 2.11 1oycA1 GLN 114 HB3 -0.04 0.04 -0.17 -0.04 2.02 1.81 1oycA1 GLN 114 HG2 0.04 -0.02 -0.49 -0.04 2.40 1.89 1oycA1 GLN 114 HG3 0.01 0.03 -0.17 -0.04 2.39 2.21 1oycA1 LEU 115 H 0.14 0.68 0.36 -0.55 8.37 9.00 1oycA1 LEU 115 HA 0.16 0.19 0.66 -0.75 4.35 4.62 1oycA1 LEU 115 HB2 0.29 -0.09 0.23 -0.04 1.64 2.02 1oycA1 LEU 115 HB3 0.20 -0.03 0.01 -0.04 1.64 1.78 1oycA1 LEU 115 HG 0.11 0.06 -0.01 -0.04 1.64 1.76 1oycA1 LEU 115 HD13 0.21 -0.00 -0.03 -0.04 0.93 1.06 1oycA1 LEU 115 HD23 0.07 0.02 -0.20 -0.04 0.89 0.73 1oycA1 TRP 116 H 0.33 0.57 0.33 -0.55 7.97 8.65 1oycA1 TRP 116 HE1 -1.96 0.02 -0.12 -0.04 10.20 8.10 1oycA1 TRP 116 HA 0.12 0.09 0.67 -0.75 4.62 4.74 1oycA1 TRP 116 HB2 0.10 -0.04 -0.29 -0.04 3.23 2.97 1oycA1 TRP 116 HB3 0.18 -0.00 -0.36 -0.04 3.23 3.01 1oycA1 TRP 116 HD1 -0.17 -0.01 -0.00 -0.04 7.22 6.99 1oycA1 TRP 116 HE3 -0.31 0.12 -0.42 -0.04 7.59 6.94 1oycA1 TRP 116 HZ2 -0.22 0.03 -0.10 -0.04 7.44 7.10 1oycA1 TRP 116 HZ3 -0.15 -0.01 -0.06 -0.04 7.13 6.87 1oycA1 TRP 116 HH2 0.23 -0.01 -0.07 -0.04 7.19 7.30 1oycA1 VAL 117 H 0.16 0.30 0.17 -0.55 8.24 8.33 1oycA1 VAL 117 HA -0.19 0.21 0.72 -0.75 4.13 4.11 1oycA1 VAL 117 HB -0.08 -0.06 0.15 -0.04 2.12 2.08 1oycA1 VAL 117 HG13 -0.43 -0.02 -0.00 -0.04 0.97 0.47 1oycA1 VAL 117 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.52 1oycA1 LEU 118 H -0.41 0.64 0.23 -0.55 8.37 8.29 1oycA1 LEU 118 HA -0.24 0.04 0.49 -0.75 4.35 3.89 1oycA1 LEU 118 HB2 -0.40 0.20 0.03 -0.04 1.64 1.42 1oycA1 LEU 118 HB3 -0.29 -0.08 -0.14 -0.04 1.64 1.08 1oycA1 LEU 118 HG -0.95 0.22 0.05 -0.04 1.64 0.92 1oycA1 LEU 118 HD13 -1.24 0.03 -0.33 -0.04 0.93 -0.65 1oycA1 LEU 118 HD23 -1.38 -0.03 -0.19 -0.04 0.89 -0.74 1oycA1 GLY 119 H -0.14 0.12 0.03 -0.55 8.43 7.90 1oycA1 GLY 119 HA2 -0.08 0.12 0.30 -0.51 4.01 3.84 1oycA1 GLY 119 HA3 -0.10 -0.05 0.55 -0.51 4.01 3.90 1oycA1 TRP 120 H 0.04 0.15 0.29 -0.55 7.97 7.89 1oycA1 TRP 120 HE1 -0.09 0.30 0.09 -0.04 10.20 10.45 1oycA1 TRP 120 HA -0.43 0.14 -0.03 -0.75 4.62 3.54 1oycA1 TRP 120 HB2 -0.19 -0.09 0.16 -0.04 3.23 3.07 1oycA1 TRP 120 HB3 -0.32 0.01 0.13 -0.04 3.23 3.01 1oycA1 TRP 120 HD1 -0.06 0.03 -0.11 -0.04 7.22 7.04 1oycA1 TRP 120 HE3 -0.20 0.05 0.00 -0.04 7.59 7.40 1oycA1 TRP 120 HZ2 0.00 0.21 -0.03 -0.04 7.44 7.58 1oycA1 TRP 120 HZ3 -0.15 0.05 -0.30 -0.04 7.13 6.68 1oycA1 TRP 120 HH2 -0.11 0.06 -0.15 -0.04 7.19 6.95 1oycA1 ALA 121 H 0.28 0.33 -0.55 -0.55 8.40 7.92 1oycA1 ALA 121 HA 0.19 0.05 0.53 -0.75 4.34 4.35 1oycA1 ALA 121 HB3 0.31 0.00 0.04 -0.04 1.41 1.72 1oycA1 ALA 122 H 0.13 0.30 -0.38 -0.55 8.40 7.91 1oycA1 ALA 122 HA -0.50 -0.01 0.33 -0.75 4.34 3.41 1oycA1 ALA 122 HB3 -0.11 0.00 -0.04 -0.04 1.41 1.22 1oycA1 PHE 123 H -0.13 0.26 0.16 -0.55 8.34 8.07 1oycA1 PHE 123 HA -0.02 0.17 0.58 -0.75 4.62 4.60 1oycA1 PHE 123 HB2 0.06 0.04 0.28 -0.04 3.15 3.49 1oycA1 PHE 123 HB3 0.00 -0.08 0.10 -0.04 3.06 3.04 1oycA1 PHE 123 HD2 0.11 0.02 -0.00 -0.04 7.28 7.36 1oycA1 PHE 123 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1oycA1 PHE 123 HZ -0.12 0.00 -0.01 -0.04 7.32 7.15 1oycA1 PRO 124 HA -0.20 0.11 0.18 -0.51 4.44 4.03 1oycA1 PRO 124 HB2 -0.36 0.14 0.02 -0.04 2.28 2.04 1oycA1 PRO 124 HB3 -1.46 0.07 0.03 -0.04 2.02 0.62 1oycA1 PRO 124 HG2 -0.22 -0.06 -0.18 -0.04 2.03 1.53 1oycA1 PRO 124 HG3 -0.56 0.13 0.05 -0.04 2.03 1.61 1oycA1 PRO 124 HD2 -0.05 0.02 0.28 -0.04 3.68 3.89 1oycA1 PRO 124 HD3 -0.45 0.46 0.20 -0.04 3.65 3.81 1oycA1 ASP 125 H -0.06 0.13 -0.14 -0.55 8.40 7.79 1oycA1 ASP 125 HA -0.03 0.18 0.51 -0.75 4.63 4.54 1oycA1 ASP 125 HB2 -0.02 0.04 -0.03 -0.04 2.71 2.66 1oycA1 ASP 125 HB3 -0.04 0.08 0.07 -0.04 2.70 2.77 1oycA1 ASN 126 H 0.07 0.20 -0.30 -0.55 8.53 7.96 1oycA1 ASN 126 HD21 0.37 -0.07 0.05 -0.04 7.03 7.35 1oycA1 ASN 126 HD22 0.40 0.36 0.14 -0.04 7.74 8.60 1oycA1 ASN 126 HA 0.04 0.04 0.36 -0.75 4.76 4.44 1oycA1 ASN 126 HB2 0.11 0.19 0.17 -0.04 2.88 3.31 1oycA1 ASN 126 HB3 0.07 -0.05 -0.11 -0.04 2.79 2.66 1oycA1 LEU 127 H 0.00 0.33 -0.26 -0.55 8.37 7.89 1oycA1 LEU 127 HA -0.03 0.01 0.21 -0.75 4.35 3.78 1oycA1 LEU 127 HB2 -0.02 0.08 -0.00 -0.04 1.64 1.66 1oycA1 LEU 127 HB3 -0.02 0.09 -0.22 -0.04 1.64 1.44 1oycA1 LEU 127 HG -0.06 -0.13 -0.00 -0.04 1.64 1.41 1oycA1 LEU 127 HD13 0.03 0.05 -0.10 -0.04 0.93 0.86 1oycA1 LEU 127 HD23 -0.12 0.06 -0.09 -0.04 0.89 0.70 1oycA1 ALA 128 H -0.02 0.48 -0.26 -0.55 8.40 8.05 1oycA1 ALA 128 HA -0.02 0.08 0.38 -0.75 4.34 4.03 1oycA1 ALA 128 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1oycA1 ARG 129 H -0.00 0.62 -0.01 -0.55 8.46 8.51 1oycA1 ARG 129 HA 0.01 -0.02 0.40 -0.75 4.34 3.97 1oycA1 ARG 129 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 1oycA1 ARG 129 HB3 0.02 0.22 0.17 -0.04 1.80 2.18 1oycA1 ARG 129 HG2 0.04 0.00 -0.25 -0.04 1.67 1.42 1oycA1 ARG 129 HG3 0.03 -0.03 0.01 -0.04 1.67 1.63 1oycA1 ARG 129 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.17 1oycA1 ARG 129 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1oycA1 ASP 130 H 0.00 0.37 -0.56 -0.55 8.40 7.66 1oycA1 ASP 130 HA 0.01 0.11 0.66 -0.75 4.63 4.65 1oycA1 ASP 130 HB2 -0.01 0.11 0.03 -0.04 2.71 2.80 1oycA1 ASP 130 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.64 1oycA1 GLY 131 H -0.02 0.59 -0.20 -0.55 8.43 8.25 1oycA1 GLY 131 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 1oycA1 GLY 131 HA3 -0.03 0.01 0.58 -0.51 4.01 4.05 1oycA1 LEU 132 H -0.04 0.65 0.10 -0.55 8.37 8.54 1oycA1 LEU 132 HA -0.08 0.03 0.46 -0.75 4.35 4.01 1oycA1 LEU 132 HB2 -0.06 -0.01 0.01 -0.04 1.64 1.54 1oycA1 LEU 132 HB3 -0.09 -0.06 0.04 -0.04 1.64 1.49 1oycA1 LEU 132 HG -0.07 0.07 -0.40 -0.04 1.64 1.21 1oycA1 LEU 132 HD13 -0.12 -0.02 -0.23 -0.04 0.93 0.52 1oycA1 LEU 132 HD23 -0.13 -0.02 -0.21 -0.04 0.89 0.49 1oycA1 ARG 133 H -0.07 0.02 0.12 -0.55 8.46 7.97 1oycA1 ARG 133 HA -0.02 0.21 0.59 -0.75 4.34 4.36 1oycA1 ARG 133 HB2 -0.01 -0.06 -0.22 -0.04 1.90 1.57 1oycA1 ARG 133 HB3 -0.10 0.03 0.01 -0.04 1.80 1.70 1oycA1 ARG 133 HG2 -0.21 0.07 -0.02 -0.04 1.67 1.47 1oycA1 ARG 133 HG3 -0.12 -0.03 0.06 -0.04 1.67 1.53 1oycA1 ARG 133 HD2 -0.02 -0.03 -0.11 -0.04 3.22 3.02 1oycA1 ARG 133 HD3 -0.63 0.03 -0.08 -0.04 3.22 2.50 1oycA1 TYR 134 H 0.11 0.27 -0.02 -0.55 8.29 8.10 1oycA1 TYR 134 HA -0.02 0.14 0.56 -0.75 4.56 4.49 1oycA1 TYR 134 HB2 -0.01 0.06 -0.08 -0.04 3.06 2.99 1oycA1 TYR 134 HB3 -0.02 0.11 -0.11 -0.04 2.98 2.93 1oycA1 TYR 134 HD2 -0.05 0.01 -0.15 -0.04 7.15 6.92 1oycA1 TYR 134 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.70 1oycA1 ASP 135 H 0.02 0.20 -0.03 -0.55 8.40 8.04 1oycA1 ASP 135 HA 0.00 0.27 0.80 -0.75 4.63 4.95 1oycA1 ASP 135 HB2 0.07 -0.03 0.05 -0.04 2.71 2.76 1oycA1 ASP 135 HB3 0.10 0.00 -0.05 -0.04 2.70 2.71 1oycA1 SER 136 H -0.11 0.61 0.30 -0.55 8.46 8.72 1oycA1 SER 136 HA -0.19 -0.03 0.42 -0.75 4.49 3.94 1oycA1 SER 136 HB2 -0.20 0.11 -0.18 -0.04 3.95 3.64 1oycA1 SER 136 HB3 -0.20 0.23 0.01 -0.04 3.93 3.92 1oycA1 ALA 137 H -0.52 0.21 0.14 -0.55 8.40 7.68 1oycA1 ALA 137 HA -1.14 0.04 0.51 -0.75 4.34 2.99 1oycA1 ALA 137 HB3 -0.98 0.05 -0.02 -0.04 1.41 0.43 1oycA1 SER 138 H -0.31 0.15 -0.06 -0.55 8.46 7.69 1oycA1 SER 138 HA -0.16 0.12 0.65 -0.75 4.49 4.34 1oycA1 SER 138 HB2 -0.12 0.16 -0.00 -0.04 3.95 3.94 1oycA1 SER 138 HB3 -0.09 -0.07 0.06 -0.04 3.93 3.79 1oycA1 ASP 139 H -0.05 0.12 0.09 -0.55 8.40 8.02 1oycA1 ASP 139 HA -0.09 0.33 1.03 -0.75 4.63 5.15 1oycA1 ASP 139 HB2 0.04 0.12 0.18 -0.04 2.71 3.01 1oycA1 ASP 139 HB3 -0.06 -0.06 -0.16 -0.04 2.70 2.38 1oycA1 ASN 140 H 0.04 0.03 0.01 -0.55 8.53 8.06 1oycA1 ASN 140 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1oycA1 ASN 140 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 1oycA1 ASN 140 HA 0.20 0.33 1.06 -0.75 4.76 5.60 1oycA1 ASN 140 HB2 0.06 0.03 0.18 -0.04 2.88 3.11 1oycA1 ASN 140 HB3 0.06 0.02 -0.01 -0.04 2.79 2.82 1oycA1 VAL 141 H 0.18 0.21 -0.23 -0.55 8.24 7.86 1oycA1 VAL 141 HA 0.14 0.20 0.83 -0.75 4.13 4.55 1oycA1 VAL 141 HB 0.19 -0.03 -0.01 -0.04 2.12 2.23 1oycA1 VAL 141 HG13 -0.16 0.08 -0.01 -0.04 0.97 0.84 1oycA1 VAL 141 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1oycA1 PHE 142 H 0.20 0.23 0.07 -0.55 8.34 8.28 1oycA1 PHE 142 HA -0.09 0.19 0.81 -0.75 4.62 4.78 1oycA1 PHE 142 HB2 -0.07 -0.00 -0.05 -0.04 3.15 2.99 1oycA1 PHE 142 HB3 -0.10 -0.07 -0.02 -0.04 3.06 2.82 1oycA1 PHE 142 HD2 0.03 -0.13 -0.47 -0.04 7.28 6.67 1oycA1 PHE 142 HE2 0.06 0.13 -0.07 -0.04 7.38 7.46 1oycA1 PHE 142 HZ 0.06 0.03 0.01 -0.04 7.32 7.37 1oycA1 MET 143 H -0.63 0.16 0.10 -0.55 8.47 7.56 1oycA1 MET 143 HA -1.60 0.16 0.26 -0.75 4.52 2.58 1oycA1 MET 143 HB2 -2.09 0.06 0.06 -0.04 2.15 0.14 1oycA1 MET 143 HB3 -0.55 -0.08 0.13 -0.04 2.03 1.48 1oycA1 MET 143 HG2 -0.31 -0.10 -0.32 -0.04 2.63 1.86 1oycA1 MET 143 HG3 -0.51 0.08 -0.19 -0.04 2.56 1.91 1oycA1 MET 143 HE3 -0.06 -0.04 -0.04 -0.04 2.10 1.92 1oycA1 ASP 144 H -0.16 0.15 0.01 -0.55 8.40 7.86 1oycA1 ASP 144 HA -0.07 0.23 0.36 -0.75 4.63 4.40 1oycA1 ASP 144 HB2 -0.03 -0.11 0.20 -0.04 2.71 2.72 1oycA1 ASP 144 HB3 -0.07 0.26 0.02 -0.04 2.70 2.87 1oycA1 ALA 145 H -0.03 0.26 0.14 -0.55 8.40 8.23 1oycA1 ALA 145 HA -0.03 0.13 0.40 -0.75 4.34 4.09 1oycA1 ALA 145 HB3 -0.02 0.04 0.11 -0.04 1.41 1.51 1oycA1 GLU 146 H -0.01 0.17 0.00 -0.55 8.60 8.21 1oycA1 GLU 146 HA -0.01 0.11 0.44 -0.75 4.29 4.07 1oycA1 GLU 146 HB2 0.01 -0.02 0.01 -0.04 2.09 2.05 1oycA1 GLU 146 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 1oycA1 GLU 146 HG2 -0.01 0.03 0.05 -0.04 2.34 2.38 1oycA1 GLU 146 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1oycA1 GLN 147 H 0.01 0.10 -0.49 -0.55 8.47 7.53 1oycA1 GLN 147 HE21 0.25 0.23 -0.27 -0.04 6.97 7.14 1oycA1 GLN 147 HE22 0.21 0.39 0.16 -0.04 7.69 8.41 1oycA1 GLN 147 HA 0.03 0.11 0.41 -0.75 4.36 4.15 1oycA1 GLN 147 HB2 -0.00 -0.12 0.12 -0.04 2.15 2.11 1oycA1 GLN 147 HB3 0.12 0.09 0.05 -0.04 2.02 2.24 1oycA1 GLN 147 HG2 0.02 -0.12 -0.02 -0.04 2.40 2.24 1oycA1 GLN 147 HG3 -0.05 0.04 0.04 -0.04 2.39 2.38 1oycA1 GLU 148 H 0.06 0.35 -0.14 -0.55 8.60 8.32 1oycA1 GLU 148 HA 0.32 0.07 0.55 -0.75 4.29 4.48 1oycA1 GLU 148 HB2 0.10 0.06 0.07 -0.04 2.09 2.28 1oycA1 GLU 148 HB3 -0.01 0.09 0.22 -0.04 1.99 2.25 1oycA1 GLU 148 HG2 -0.11 0.00 -0.01 -0.04 2.34 2.18 1oycA1 GLU 148 HG3 -0.53 -0.01 -0.02 -0.04 2.34 1.75 1oycA1 ALA 149 H 0.01 0.63 -0.02 -0.55 8.40 8.48 1oycA1 ALA 149 HA -0.01 0.05 0.41 -0.75 4.34 4.03 1oycA1 ALA 149 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 1oycA1 LYS 150 H -0.01 0.54 -0.13 -0.55 8.42 8.26 1oycA1 LYS 150 HA -0.05 -0.01 0.19 -0.75 4.32 3.71 1oycA1 LYS 150 HB2 -0.04 0.12 0.24 -0.04 1.87 2.15 1oycA1 LYS 150 HB3 -0.08 -0.12 0.04 -0.04 1.79 1.58 1oycA1 LYS 150 HG2 -0.09 -0.05 0.07 -0.04 1.46 1.35 1oycA1 LYS 150 HG3 -0.06 0.17 0.12 -0.04 1.46 1.64 1oycA1 LYS 150 HD2 0.00 0.05 0.04 -0.04 1.69 1.75 1oycA1 LYS 150 HD3 -0.11 -0.12 0.06 -0.04 1.68 1.47 1oycA1 LYS 150 HE2 -0.11 -0.02 -0.05 -0.04 2.99 2.77 1oycA1 LYS 150 HE3 -0.41 0.00 -0.01 -0.04 2.99 2.53 1oycA1 ALA 151 H -0.01 0.45 -0.27 -0.55 8.40 8.03 1oycA1 ALA 151 HA -0.11 0.01 0.38 -0.75 4.34 3.86 1oycA1 ALA 151 HB3 0.05 0.07 0.10 -0.04 1.41 1.59 1oycA1 LYS 152 H 0.05 0.55 -0.13 -0.55 8.42 8.33 1oycA1 LYS 152 HA 0.05 0.00 0.36 -0.75 4.32 3.98 1oycA1 LYS 152 HB2 0.01 0.05 0.21 -0.04 1.87 2.09 1oycA1 LYS 152 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 1oycA1 LYS 152 HG2 0.04 0.35 0.11 -0.04 1.46 1.92 1oycA1 LYS 152 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 1oycA1 LYS 152 HD2 0.13 -0.06 -0.10 -0.04 1.69 1.62 1oycA1 LYS 152 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.65 1oycA1 LYS 152 HE2 0.08 -0.01 -0.02 -0.04 2.99 2.99 1oycA1 LYS 152 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1oycA1 LYS 153 H -0.00 0.67 -0.02 -0.55 8.42 8.51 1oycA1 LYS 153 HA -0.01 0.03 0.34 -0.75 4.32 3.93 1oycA1 LYS 153 HB2 -0.03 0.03 0.03 -0.04 1.87 1.86 1oycA1 LYS 153 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.70 1oycA1 LYS 153 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1oycA1 LYS 153 HG3 -0.01 0.07 0.03 -0.04 1.46 1.51 1oycA1 LYS 153 HD2 -0.03 -0.02 -0.18 -0.04 1.69 1.42 1oycA1 LYS 153 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.56 1oycA1 LYS 153 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1oycA1 LYS 153 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1oycA1 ALA 154 H -0.03 0.49 -0.22 -0.55 8.40 8.09 1oycA1 ALA 154 HA -0.02 0.04 0.51 -0.75 4.34 4.11 1oycA1 ALA 154 HB3 -0.04 -0.05 -0.07 -0.04 1.41 1.21 1oycA1 ASN 155 H 0.00 0.11 -0.93 -0.55 8.53 7.17 1oycA1 ASN 155 HD21 0.01 -0.08 0.04 -0.04 7.03 6.96 1oycA1 ASN 155 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 1oycA1 ASN 155 HA 0.02 -0.04 0.36 -0.75 4.76 4.35 1oycA1 ASN 155 HB2 0.01 0.04 -0.05 -0.04 2.88 2.83 1oycA1 ASN 155 HB3 0.00 0.09 -0.00 -0.04 2.79 2.84 1oycA1 ASN 156 H 0.02 0.60 -0.22 -0.55 8.53 8.39 1oycA1 ASN 156 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 1oycA1 ASN 156 HD22 0.04 0.08 0.02 -0.04 7.74 7.84 1oycA1 ASN 156 HA 0.03 0.16 0.74 -0.75 4.76 4.94 1oycA1 ASN 156 HB2 -0.02 0.07 -0.26 -0.04 2.88 2.63 1oycA1 ASN 156 HB3 -0.06 -0.18 0.09 -0.04 2.79 2.60 1oycA1 PRO 157 HA 0.19 -0.01 0.55 -0.51 4.44 4.66 1oycA1 PRO 157 HB2 0.13 0.09 -0.07 -0.04 2.28 2.39 1oycA1 PRO 157 HB3 0.13 0.00 0.01 -0.04 2.02 2.12 1oycA1 PRO 157 HG2 0.07 0.00 -0.04 -0.04 2.03 2.03 1oycA1 PRO 157 HG3 0.06 0.03 -0.03 -0.04 2.03 2.05 1oycA1 PRO 157 HD2 0.05 0.19 0.04 -0.04 3.68 3.92 1oycA1 PRO 157 HD3 0.06 0.11 -0.28 -0.04 3.65 3.50 1oycA1 GLN 158 H -0.01 0.06 0.15 -0.55 8.47 8.13 1oycA1 GLN 158 HE21 0.18 0.26 0.17 -0.04 6.97 7.54 1oycA1 GLN 158 HE22 -0.13 0.53 0.11 -0.04 7.69 8.17 1oycA1 GLN 158 HA -0.17 0.21 0.38 -0.75 4.36 4.04 1oycA1 GLN 158 HB2 -0.70 -0.05 0.09 -0.04 2.15 1.45 1oycA1 GLN 158 HB3 -0.66 -0.02 0.09 -0.04 2.02 1.39 1oycA1 GLN 158 HG2 -0.30 0.10 -0.24 -0.04 2.40 1.93 1oycA1 GLN 158 HG3 -0.53 0.02 -0.16 -0.04 2.39 1.67 1oycA1 HIS 159 H -0.07 0.45 0.29 -0.55 8.41 8.53 1oycA1 HIS 159 HA -0.04 0.08 0.62 -0.75 4.63 4.53 1oycA1 HIS 159 HB2 -0.01 0.10 -0.09 -0.04 3.26 3.22 1oycA1 HIS 159 HB3 -0.04 0.02 -0.00 -0.04 3.20 3.14 1oycA1 HIS 159 HD2 -0.01 -0.11 -0.23 -0.04 6.97 6.58 1oycA1 HIS 159 HE1 -0.02 -0.08 -0.03 -0.04 7.75 7.57 1oycA1 SER 160 H -0.23 0.15 0.03 -0.55 8.46 7.86 1oycA1 SER 160 HA -0.24 0.13 0.17 -0.75 4.49 3.79 1oycA1 SER 160 HB2 -0.14 -0.10 -0.02 -0.04 3.95 3.65 1oycA1 SER 160 HB3 -0.17 -0.01 0.09 -0.04 3.93 3.80 1oycA1 LEU 161 H -0.16 0.30 0.20 -0.55 8.37 8.16 1oycA1 LEU 161 HA -0.14 0.03 0.44 -0.75 4.35 3.93 1oycA1 LEU 161 HB2 0.12 0.02 0.07 -0.04 1.64 1.81 1oycA1 LEU 161 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1oycA1 LEU 161 HG 0.09 0.15 0.09 -0.04 1.64 1.93 1oycA1 LEU 161 HD13 0.28 -0.02 -0.10 -0.04 0.93 1.05 1oycA1 LEU 161 HD23 0.24 -0.01 -0.08 -0.04 0.89 0.99 1oycA1 THR 162 H -0.01 0.05 0.18 -0.55 8.28 7.94 1oycA1 THR 162 HA -0.05 0.21 0.54 -0.75 4.39 4.34 1oycA1 THR 162 HB -0.02 -0.01 0.14 -0.04 4.32 4.39 1oycA1 THR 162 HG23 0.04 0.06 -0.01 -0.04 1.22 1.28 1oycA1 LYS 163 H -0.05 0.23 0.17 -0.55 8.42 8.22 1oycA1 LYS 163 HA -0.26 0.12 0.30 -0.75 4.32 3.72 1oycA1 LYS 163 HB2 -0.01 0.02 0.19 -0.04 1.87 2.03 1oycA1 LYS 163 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 1oycA1 LYS 163 HG2 0.06 0.04 -0.00 -0.04 1.46 1.52 1oycA1 LYS 163 HG3 0.05 0.01 0.04 -0.04 1.46 1.52 1oycA1 LYS 163 HD2 0.07 0.04 0.02 -0.04 1.69 1.78 1oycA1 LYS 163 HD3 0.21 0.05 -0.00 -0.04 1.68 1.90 1oycA1 LYS 163 HE2 0.22 -0.05 0.01 -0.04 2.99 3.13 1oycA1 LYS 163 HE3 0.05 -0.05 0.07 -0.04 2.99 3.02 1oycA1 ASP 164 H -0.05 0.10 -0.09 -0.55 8.40 7.81 1oycA1 ASP 164 HA -0.06 0.12 0.38 -0.75 4.63 4.32 1oycA1 ASP 164 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.68 1oycA1 ASP 164 HB3 -0.04 0.08 -0.01 -0.04 2.70 2.69 1oycA1 GLU 165 H -0.06 0.03 -0.36 -0.55 8.60 7.66 1oycA1 GLU 165 HA -0.10 0.13 0.69 -0.75 4.29 4.26 1oycA1 GLU 165 HB2 -0.00 -0.11 0.11 -0.04 2.09 2.05 1oycA1 GLU 165 HB3 -0.03 0.05 0.04 -0.04 1.99 2.02 1oycA1 GLU 165 HG2 -0.05 0.08 0.01 -0.04 2.34 2.35 1oycA1 GLU 165 HG3 -0.02 -0.08 -0.02 -0.04 2.34 2.19 1oycA1 ILE 166 H -0.21 0.48 -0.12 -0.55 8.25 7.85 1oycA1 ILE 166 HA -0.26 0.03 0.52 -0.75 4.18 3.72 1oycA1 ILE 166 HB -0.59 0.12 0.16 -0.04 1.89 1.54 1oycA1 ILE 166 HG12 -1.17 -0.02 -0.00 -0.04 1.49 0.26 1oycA1 ILE 166 HG13 -0.40 -0.02 -0.03 -0.04 1.21 0.72 1oycA1 ILE 166 HG23 -1.30 -0.01 -0.15 -0.04 0.93 -0.57 1oycA1 ILE 166 HD13 -0.96 -0.00 -0.11 -0.04 0.88 -0.24 1oycA1 LYS 167 H -0.16 0.54 -0.12 -0.55 8.42 8.12 1oycA1 LYS 167 HA -0.05 0.04 0.32 -0.75 4.32 3.87 1oycA1 LYS 167 HB2 -0.06 0.12 0.16 -0.04 1.87 2.05 1oycA1 LYS 167 HB3 -0.03 0.02 -0.00 -0.04 1.79 1.73 1oycA1 LYS 167 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1oycA1 LYS 167 HG3 -0.08 -0.04 0.02 -0.04 1.46 1.32 1oycA1 LYS 167 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1oycA1 LYS 167 HD3 -0.05 -0.01 -0.30 -0.04 1.68 1.28 1oycA1 LYS 167 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1oycA1 LYS 167 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 1oycA1 GLN 168 H -0.07 0.40 -0.20 -0.55 8.47 8.05 1oycA1 GLN 168 HE21 -0.05 0.02 0.03 -0.04 6.97 6.93 1oycA1 GLN 168 HE22 -0.07 0.02 0.04 -0.04 7.69 7.64 1oycA1 GLN 168 HA -0.04 0.05 0.53 -0.75 4.36 4.14 1oycA1 GLN 168 HB2 -0.10 0.05 0.14 -0.04 2.15 2.21 1oycA1 GLN 168 HB3 -0.17 0.12 0.16 -0.04 2.02 2.09 1oycA1 GLN 168 HG2 -0.17 0.01 0.02 -0.04 2.40 2.21 1oycA1 GLN 168 HG3 -0.24 -0.03 -0.12 -0.04 2.39 1.96 1oycA1 TYR 169 H 0.09 0.45 -0.29 -0.55 8.29 7.99 1oycA1 TYR 169 HA 0.02 -0.02 0.32 -0.75 4.56 4.12 1oycA1 TYR 169 HB2 0.18 0.21 0.19 -0.04 3.06 3.60 1oycA1 TYR 169 HB3 0.38 -0.05 -0.02 -0.04 2.98 3.24 1oycA1 TYR 169 HD2 -0.03 0.03 -0.01 -0.04 7.15 7.09 1oycA1 TYR 169 HE2 -0.05 -0.04 -0.14 -0.04 6.85 6.58 1oycA1 ILE 170 H 0.18 0.36 -0.27 -0.55 8.25 7.97 1oycA1 ILE 170 HA 0.33 0.01 0.45 -0.75 4.18 4.23 1oycA1 ILE 170 HB 0.08 0.13 0.16 -0.04 1.89 2.21 1oycA1 ILE 170 HG12 0.17 -0.02 -0.09 -0.04 1.49 1.51 1oycA1 ILE 170 HG13 0.31 -0.02 -0.08 -0.04 1.21 1.38 1oycA1 ILE 170 HG23 0.08 0.00 -0.08 -0.04 0.93 0.89 1oycA1 ILE 170 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1oycA1 LYS 171 H 0.07 0.55 -0.08 -0.55 8.42 8.40 1oycA1 LYS 171 HA 0.06 0.03 0.38 -0.75 4.32 4.04 1oycA1 LYS 171 HB2 0.01 0.09 0.28 -0.04 1.87 2.21 1oycA1 LYS 171 HB3 0.02 -0.02 0.03 -0.04 1.79 1.77 1oycA1 LYS 171 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 1oycA1 LYS 171 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1oycA1 LYS 171 HD2 0.04 -0.10 0.02 -0.04 1.69 1.61 1oycA1 LYS 171 HD3 0.01 0.12 -0.04 -0.04 1.68 1.72 1oycA1 LYS 171 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1oycA1 LYS 171 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1oycA1 GLU 172 H 0.05 0.59 -0.07 -0.55 8.60 8.62 1oycA1 GLU 172 HA 0.04 0.02 0.45 -0.75 4.29 4.04 1oycA1 GLU 172 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1oycA1 GLU 172 HB3 -0.03 0.02 -0.00 -0.04 1.99 1.93 1oycA1 GLU 172 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.24 1oycA1 GLU 172 HG3 -0.06 0.21 0.09 -0.04 2.34 2.55 1oycA1 TYR 173 H 0.21 0.50 -0.29 -0.55 8.29 8.17 1oycA1 TYR 173 HA 0.09 -0.04 0.37 -0.75 4.56 4.22 1oycA1 TYR 173 HB2 0.09 0.18 0.22 -0.04 3.06 3.50 1oycA1 TYR 173 HB3 0.06 -0.01 -0.04 -0.04 2.98 2.95 1oycA1 TYR 173 HD2 0.10 0.11 -0.11 -0.04 7.15 7.21 1oycA1 TYR 173 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 1oycA1 VAL 174 H 0.17 0.47 -0.14 -0.55 8.24 8.20 1oycA1 VAL 174 HA 0.09 0.01 0.32 -0.75 4.13 3.80 1oycA1 VAL 174 HB 0.07 0.13 0.23 -0.04 2.12 2.52 1oycA1 VAL 174 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1oycA1 VAL 174 HG23 0.08 0.04 0.00 -0.04 0.95 1.03 1oycA1 GLN 175 H 0.08 0.42 -0.10 -0.55 8.47 8.33 1oycA1 GLN 175 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 1oycA1 GLN 175 HE22 0.05 -0.02 0.06 -0.04 7.69 7.74 1oycA1 GLN 175 HA 0.05 0.01 0.36 -0.75 4.36 4.03 1oycA1 GLN 175 HB2 0.06 0.02 0.12 -0.04 2.15 2.30 1oycA1 GLN 175 HB3 0.07 0.06 0.11 -0.04 2.02 2.22 1oycA1 GLN 175 HG2 0.07 -0.03 0.01 -0.04 2.40 2.41 1oycA1 GLN 175 HG3 0.08 0.04 -0.18 -0.04 2.39 2.29 1oycA1 ALA 176 H 0.09 0.58 -0.03 -0.55 8.40 8.49 1oycA1 ALA 176 HA 0.09 0.15 0.72 -0.75 4.34 4.54 1oycA1 ALA 176 HB3 0.10 0.02 0.14 -0.04 1.41 1.62 1oycA1 ALA 177 H 0.08 0.55 -0.20 -0.55 8.40 8.28 1oycA1 ALA 177 HA 0.01 -0.00 0.51 -0.75 4.34 4.10 1oycA1 ALA 177 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1oycA1 LYS 178 H 0.03 0.73 0.07 -0.55 8.42 8.70 1oycA1 LYS 178 HA -0.01 0.04 0.36 -0.75 4.32 3.96 1oycA1 LYS 178 HB2 0.03 0.05 0.16 -0.04 1.87 2.06 1oycA1 LYS 178 HB3 0.02 -0.04 0.03 -0.04 1.79 1.75 1oycA1 LYS 178 HG2 0.00 0.02 0.00 -0.04 1.46 1.44 1oycA1 LYS 178 HG3 0.02 0.15 0.08 -0.04 1.46 1.67 1oycA1 LYS 178 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1oycA1 LYS 178 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 1oycA1 LYS 178 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.85 1oycA1 LYS 178 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1oycA1 ASN 179 H 0.04 0.61 -0.11 -0.55 8.53 8.51 1oycA1 ASN 179 HD21 0.11 -0.10 0.01 -0.04 7.03 7.01 1oycA1 ASN 179 HD22 0.10 0.31 0.13 -0.04 7.74 8.24 1oycA1 ASN 179 HA 0.04 -0.00 0.47 -0.75 4.76 4.51 1oycA1 ASN 179 HB2 0.05 0.13 0.13 -0.04 2.88 3.14 1oycA1 ASN 179 HB3 0.06 -0.11 -0.03 -0.04 2.79 2.66 1oycA1 SER 180 H -0.01 0.54 -0.14 -0.55 8.46 8.30 1oycA1 SER 180 HA 0.05 -0.01 0.49 -0.75 4.49 4.28 1oycA1 SER 180 HB2 -0.12 0.11 0.08 -0.04 3.95 3.98 1oycA1 SER 180 HB3 -0.20 -0.09 0.03 -0.04 3.93 3.62 1oycA1 ILE 181 H -0.06 0.50 -0.14 -0.55 8.25 8.00 1oycA1 ILE 181 HA -0.16 0.16 0.43 -0.75 4.18 3.85 1oycA1 ILE 181 HB -0.05 0.01 0.19 -0.04 1.89 2.00 1oycA1 ILE 181 HG12 -0.10 0.16 0.04 -0.04 1.49 1.55 1oycA1 ILE 181 HG13 -0.10 0.01 -0.02 -0.04 1.21 1.06 1oycA1 ILE 181 HG23 -0.08 0.02 -0.04 -0.04 0.93 0.79 1oycA1 ILE 181 HD13 -0.23 -0.02 -0.15 -0.04 0.88 0.44 1oycA1 ALA 182 H -0.01 0.72 0.06 -0.55 8.40 8.62 1oycA1 ALA 182 HA 0.00 -0.00 0.30 -0.75 4.34 3.88 1oycA1 ALA 182 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 1oycA1 ALA 183 H 0.06 0.28 -0.70 -0.55 8.40 7.50 1oycA1 ALA 183 HA 0.11 0.08 0.73 -0.75 4.34 4.50 1oycA1 ALA 183 HB3 0.23 -0.04 0.09 -0.04 1.41 1.65 1oycA1 GLY 184 H 0.01 0.61 -0.15 -0.55 8.43 8.34 1oycA1 GLY 184 HA2 0.03 0.01 0.25 -0.51 4.01 3.79 1oycA1 GLY 184 HA3 0.15 0.11 0.88 -0.51 4.01 4.64 1oycA1 ALA 185 H -0.34 0.50 0.20 -0.55 8.40 8.21 1oycA1 ALA 185 HA -0.93 0.03 0.43 -0.75 4.34 3.11 1oycA1 ALA 185 HB3 -0.71 -0.03 -0.03 -0.04 1.41 0.60 1oycA1 ASP 186 H -0.46 0.61 0.40 -0.55 8.40 8.40 1oycA1 ASP 186 HA -0.28 0.15 0.67 -0.75 4.63 4.42 1oycA1 ASP 186 HB2 -0.54 -0.03 0.06 -0.04 2.71 2.16 1oycA1 ASP 186 HB3 -0.30 -0.03 0.07 -0.04 2.70 2.41 1oycA1 GLY 187 H -0.77 0.18 -0.05 -0.55 8.43 7.25 1oycA1 GLY 187 HA2 -0.52 0.12 0.32 -0.51 4.01 3.42 1oycA1 GLY 187 HA3 -1.55 0.07 0.44 -0.51 4.01 2.46 1oycA1 VAL 188 H -0.03 0.64 0.29 -0.55 8.24 8.59 1oycA1 VAL 188 HA 0.04 0.13 0.87 -0.75 4.13 4.42 1oycA1 VAL 188 HB 0.06 -0.00 0.08 -0.04 2.12 2.21 1oycA1 VAL 188 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 1oycA1 VAL 188 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1oycA1 GLU 189 H 0.16 0.65 0.22 -0.55 8.60 9.09 1oycA1 GLU 189 HA 0.10 0.14 0.67 -0.75 4.29 4.45 1oycA1 GLU 189 HB2 0.38 0.06 -0.21 -0.04 2.09 2.28 1oycA1 GLU 189 HB3 0.16 -0.07 -0.07 -0.04 1.99 1.97 1oycA1 GLU 189 HG2 0.06 0.04 -0.40 -0.04 2.34 1.99 1oycA1 GLU 189 HG3 0.10 -0.03 -0.35 -0.04 2.34 2.02 1oycA1 ILE 190 H -0.01 0.72 0.21 -0.55 8.25 8.63 1oycA1 ILE 190 HA 0.13 0.09 0.77 -0.75 4.18 4.42 1oycA1 ILE 190 HB -0.06 -0.00 0.25 -0.04 1.89 2.03 1oycA1 ILE 190 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.42 1oycA1 ILE 190 HG13 -0.01 0.04 0.02 -0.04 1.21 1.22 1oycA1 ILE 190 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.59 1oycA1 ILE 190 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.65 1oycA1 HIS 191 H 0.25 0.47 0.18 -0.55 8.41 8.77 1oycA1 HIS 191 HA 0.06 0.04 0.60 -0.75 4.63 4.57 1oycA1 HIS 191 HB2 0.08 0.11 -0.00 -0.04 3.26 3.40 1oycA1 HIS 191 HB3 0.24 -0.04 0.28 -0.04 3.20 3.64 1oycA1 HIS 191 HD2 -0.63 -0.01 -0.12 -0.04 6.97 6.16 1oycA1 HIS 191 HE1 0.24 -0.10 -0.36 -0.04 7.75 7.47 1oycA1 SER 192 H 0.16 0.56 0.18 -0.55 8.46 8.82 1oycA1 SER 192 HA 0.05 0.05 0.86 -0.75 4.49 4.70 1oycA1 SER 192 HB2 -0.03 0.00 -0.12 -0.04 3.95 3.76 1oycA1 SER 192 HB3 0.03 0.20 0.12 -0.04 3.93 4.24 1oycA1 ALA 193 H 0.34 0.20 -0.26 -0.55 8.40 8.13 1oycA1 ALA 193 HA 0.15 0.14 0.82 -0.75 4.34 4.71 1oycA1 ALA 193 HB3 0.20 0.01 -0.21 -0.04 1.41 1.36 1oycA1 ASN 194 H 0.16 0.16 0.12 -0.55 8.53 8.43 1oycA1 ASN 194 HD21 0.12 0.03 -0.10 -0.04 7.03 7.05 1oycA1 ASN 194 HD22 0.39 0.05 -0.12 -0.04 7.74 8.01 1oycA1 ASN 194 HA 0.24 0.05 0.26 -0.75 4.76 4.56 1oycA1 ASN 194 HB2 0.57 0.10 -0.28 -0.04 2.88 3.22 1oycA1 ASN 194 HB3 0.57 0.03 0.08 -0.04 2.79 3.43 1oycA1 GLY 195 H 0.05 -0.03 -0.45 -0.55 8.43 7.45 1oycA1 GLY 195 HA2 -0.03 -0.02 0.14 -0.51 4.01 3.59 1oycA1 GLY 195 HA3 -0.08 0.24 0.19 -0.51 4.01 3.84 1oycA1 TYR 196 H -0.03 0.17 -0.33 -0.55 8.29 7.55 1oycA1 TYR 196 HA 0.00 0.25 0.62 -0.75 4.56 4.69 1oycA1 TYR 196 HB2 -0.09 0.02 0.01 -0.04 3.06 2.96 1oycA1 TYR 196 HB3 0.00 0.15 0.19 -0.04 2.98 3.29 1oycA1 TYR 196 HD2 -0.02 0.06 -0.02 -0.04 7.15 7.12 1oycA1 TYR 196 HE2 0.42 -0.03 -0.08 -0.04 6.85 7.12 1oycA1 LEU 197 H 0.03 0.40 -0.09 -0.55 8.37 8.16 1oycA1 LEU 197 HA -0.13 -0.00 0.05 -0.75 4.35 3.52 1oycA1 LEU 197 HB2 -0.14 -0.06 -0.16 -0.04 1.64 1.23 1oycA1 LEU 197 HB3 -0.17 0.02 0.04 -0.04 1.64 1.49 1oycA1 LEU 197 HG 0.03 0.01 -0.35 -0.04 1.64 1.29 1oycA1 LEU 197 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.84 1oycA1 LEU 197 HD23 -0.31 0.01 -0.09 -0.04 0.89 0.46 1oycA1 LEU 198 H -0.10 0.22 -0.05 -0.55 8.37 7.90 1oycA1 LEU 198 HA -0.26 0.04 0.28 -0.75 4.35 3.66 1oycA1 LEU 198 HB2 -0.09 0.06 0.18 -0.04 1.64 1.75 1oycA1 LEU 198 HB3 -0.20 0.01 0.07 -0.04 1.64 1.48 1oycA1 LEU 198 HG -0.27 -0.03 0.06 -0.04 1.64 1.37 1oycA1 LEU 198 HD13 -0.31 0.04 -0.08 -0.04 0.93 0.54 1oycA1 LEU 198 HD23 -1.06 -0.01 -0.10 -0.04 0.89 -0.31 1oycA1 ASN 199 H -0.02 0.20 -0.35 -0.55 8.53 7.81 1oycA1 ASN 199 HD21 0.16 0.03 0.00 -0.04 7.03 7.18 1oycA1 ASN 199 HD22 0.06 -0.02 0.12 -0.04 7.74 7.86 1oycA1 ASN 199 HA 0.02 0.09 0.36 -0.75 4.76 4.48 1oycA1 ASN 199 HB2 0.06 -0.01 -0.38 -0.04 2.88 2.51 1oycA1 ASN 199 HB3 -0.01 0.07 -0.13 -0.04 2.79 2.67 1oycA1 GLN 200 H -0.15 0.49 -0.33 -0.55 8.47 7.93 1oycA1 GLN 200 HE21 -0.12 -0.17 0.21 -0.04 6.97 6.85 1oycA1 GLN 200 HE22 -0.25 0.64 0.09 -0.04 7.69 8.13 1oycA1 GLN 200 HA -0.38 0.00 0.32 -0.75 4.36 3.55 1oycA1 GLN 200 HB2 -0.38 0.12 0.08 -0.04 2.15 1.94 1oycA1 GLN 200 HB3 -0.78 -0.12 0.06 -0.04 2.02 1.14 1oycA1 GLN 200 HG2 -1.90 0.02 -0.00 -0.04 2.40 0.48 1oycA1 GLN 200 HG3 -0.59 0.07 -0.24 -0.04 2.39 1.59 1oycA1 PHE 201 H 0.10 0.32 -0.36 -0.55 8.34 7.84 1oycA1 PHE 201 HA -0.08 0.03 0.61 -0.75 4.62 4.42 1oycA1 PHE 201 HB2 -0.01 0.03 0.17 -0.04 3.15 3.30 1oycA1 PHE 201 HB3 0.08 0.11 0.07 -0.04 3.06 3.28 1oycA1 PHE 201 HD2 0.05 0.18 0.01 -0.04 7.28 7.47 1oycA1 PHE 201 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.17 1oycA1 PHE 201 HZ -0.12 -0.01 0.00 -0.04 7.32 7.16 1oycA1 LEU 202 H 0.04 0.40 0.07 -0.55 8.37 8.34 1oycA1 LEU 202 HA -0.02 0.11 0.46 -0.75 4.35 4.15 1oycA1 LEU 202 HB2 -0.01 0.02 0.15 -0.04 1.64 1.75 1oycA1 LEU 202 HB3 -0.18 -0.08 -0.04 -0.04 1.64 1.30 1oycA1 LEU 202 HG -0.03 0.03 0.04 -0.04 1.64 1.65 1oycA1 LEU 202 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 1oycA1 LEU 202 HD23 -0.14 0.02 -0.05 -0.04 0.89 0.68 1oycA1 ASP 203 H -0.05 0.39 -0.25 -0.55 8.40 7.94 1oycA1 ASP 203 HA 0.01 0.13 0.70 -0.75 4.63 4.72 1oycA1 ASP 203 HB2 0.02 0.08 0.09 -0.04 2.71 2.86 1oycA1 ASP 203 HB3 -0.05 0.01 0.12 -0.04 2.70 2.74 1oycA1 PRO 204 HA -0.01 0.21 0.34 -0.51 4.44 4.47 1oycA1 PRO 204 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 1oycA1 PRO 204 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1oycA1 PRO 204 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 1oycA1 PRO 204 HG3 -0.02 0.09 0.05 -0.04 2.03 2.12 1oycA1 PRO 204 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 1oycA1 PRO 204 HD3 0.01 0.22 0.29 -0.04 3.65 4.13 1oycA1 HIS 205 H 0.13 0.01 -0.22 -0.55 8.41 7.79 1oycA1 HIS 205 HA 0.03 0.12 0.38 -0.75 4.63 4.41 1oycA1 HIS 205 HB2 0.05 -0.04 0.02 -0.04 3.26 3.25 1oycA1 HIS 205 HB3 0.07 -0.06 0.03 -0.04 3.20 3.19 1oycA1 HIS 205 HD2 0.25 0.30 -0.05 -0.04 6.97 7.42 1oycA1 HIS 205 HE1 0.08 -0.04 -0.02 -0.04 7.75 7.74 1oycA1 SER 206 H -0.03 0.09 -0.19 -0.55 8.46 7.79 1oycA1 SER 206 HA -0.21 0.18 0.89 -0.75 4.49 4.59 1oycA1 SER 206 HB2 -0.96 -0.13 0.13 -0.04 3.95 2.95 1oycA1 SER 206 HB3 -0.48 0.04 0.02 -0.04 3.93 3.48 1oycA1 ASN 207 H -0.12 0.33 -0.39 -0.55 8.53 7.81 1oycA1 ASN 207 HD21 0.10 0.30 0.20 -0.04 7.03 7.59 1oycA1 ASN 207 HD22 0.02 0.64 0.30 -0.04 7.74 8.65 1oycA1 ASN 207 HA -0.27 0.04 0.95 -0.75 4.76 4.72 1oycA1 ASN 207 HB2 -0.23 0.26 0.12 -0.04 2.88 2.99 1oycA1 ASN 207 HB3 -0.10 0.04 0.14 -0.04 2.79 2.82 1oycA1 THR 208 H -0.13 0.17 -0.09 -0.55 8.28 7.67 1oycA1 THR 208 HA -0.04 0.26 0.83 -0.75 4.39 4.68 1oycA1 THR 208 HB -0.02 0.00 0.14 -0.04 4.32 4.40 1oycA1 THR 208 HG23 -0.03 0.03 -0.21 -0.04 1.22 0.98 1oycA1 ARG 209 H -0.08 0.10 -0.24 -0.55 8.46 7.69 1oycA1 ARG 209 HA -0.04 0.09 0.49 -0.75 4.34 4.13 1oycA1 ARG 209 HB2 0.01 0.03 -0.15 -0.04 1.90 1.75 1oycA1 ARG 209 HB3 0.02 -0.21 0.05 -0.04 1.80 1.63 1oycA1 ARG 209 HG2 -0.09 0.05 0.07 -0.04 1.67 1.67 1oycA1 ARG 209 HG3 -0.17 -0.08 -0.04 -0.04 1.67 1.34 1oycA1 ARG 209 HD2 -0.20 0.13 0.10 -0.04 3.22 3.21 1oycA1 ARG 209 HD3 0.09 0.10 -0.18 -0.04 3.22 3.19 1oycA1 THR 210 H -0.00 0.11 0.16 -0.55 8.28 8.01 1oycA1 THR 210 HA -0.01 0.24 0.74 -0.75 4.39 4.61 1oycA1 THR 210 HB -0.00 0.01 0.11 -0.04 4.32 4.39 1oycA1 THR 210 HG23 -0.01 0.03 0.01 -0.04 1.22 1.20 1oycA1 ASP 211 H 0.04 -0.04 -0.08 -0.55 8.40 7.76 1oycA1 ASP 211 HA 0.02 0.26 0.63 -0.75 4.63 4.78 1oycA1 ASP 211 HB2 0.07 -0.05 0.20 -0.04 2.71 2.89 1oycA1 ASP 211 HB3 0.04 0.06 0.06 -0.04 2.70 2.83 1oycA1 GLU 212 H 0.04 0.15 0.12 -0.55 8.60 8.35 1oycA1 GLU 212 HA -0.07 0.24 0.36 -0.75 4.29 4.07 1oycA1 GLU 212 HB2 -0.16 0.05 0.16 -0.04 2.09 2.10 1oycA1 GLU 212 HB3 -0.07 0.01 0.10 -0.04 1.99 1.99 1oycA1 GLU 212 HG2 -0.44 0.01 -0.25 -0.04 2.34 1.61 1oycA1 GLU 212 HG3 -0.27 0.04 0.00 -0.04 2.34 2.08 1oycA1 TYR 213 H 0.17 -0.07 -0.66 -0.55 8.29 7.18 1oycA1 TYR 213 HA 0.05 0.33 0.94 -0.75 4.56 5.13 1oycA1 TYR 213 HB2 0.11 -0.09 0.00 -0.04 3.06 3.04 1oycA1 TYR 213 HB3 0.30 0.03 0.13 -0.04 2.98 3.40 1oycA1 TYR 213 HD2 -0.05 -0.08 -0.04 -0.04 7.15 6.94 1oycA1 TYR 213 HE2 -0.13 -0.02 -0.09 -0.04 6.85 6.56 1oycA1 GLY 214 H 0.05 0.53 -0.18 -0.55 8.43 8.28 1oycA1 GLY 214 HA2 0.04 0.23 0.45 -0.51 4.01 4.22 1oycA1 GLY 214 HA3 0.02 -0.06 0.20 -0.51 4.01 3.66 1oycA1 GLY 215 H -0.02 0.21 0.07 -0.55 8.43 8.14 1oycA1 GLY 215 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 1oycA1 GLY 215 HA3 -0.02 0.13 0.27 -0.51 4.01 3.88 1oycA1 SER 216 H -0.05 0.24 -0.27 -0.55 8.46 7.84 1oycA1 SER 216 HA -0.07 0.13 0.25 -0.75 4.49 4.05 1oycA1 SER 216 HB2 -0.10 -0.09 0.14 -0.04 3.95 3.86 1oycA1 SER 216 HB3 -0.06 0.30 0.13 -0.04 3.93 4.26 1oycA1 ILE 217 H -0.13 0.23 0.12 -0.55 8.25 7.92 1oycA1 ILE 217 HA -0.15 0.12 0.24 -0.75 4.18 3.64 1oycA1 ILE 217 HB -0.23 -0.05 0.16 -0.04 1.89 1.73 1oycA1 ILE 217 HG12 -0.10 0.03 -0.03 -0.04 1.49 1.35 1oycA1 ILE 217 HG13 -0.09 -0.04 0.04 -0.04 1.21 1.08 1oycA1 ILE 217 HG23 -0.39 0.04 -0.12 -0.04 0.93 0.42 1oycA1 ILE 217 HD13 -0.06 0.02 -0.03 -0.04 0.88 0.76 1oycA1 GLU 218 H -0.29 0.04 -0.18 -0.55 8.60 7.62 1oycA1 GLU 218 HA -0.71 0.11 0.26 -0.75 4.29 3.19 1oycA1 GLU 218 HB2 -0.18 -0.06 -0.00 -0.04 2.09 1.82 1oycA1 GLU 218 HB3 -0.14 0.08 -0.09 -0.04 1.99 1.80 1oycA1 GLU 218 HG2 -0.10 0.05 -0.02 -0.04 2.34 2.23 1oycA1 GLU 218 HG3 -0.21 0.05 -0.01 -0.04 2.34 2.13 1oycA1 ASN 219 H -0.13 0.02 -0.36 -0.55 8.53 7.52 1oycA1 ASN 219 HD21 -0.06 -0.09 -0.08 -0.04 7.03 6.76 1oycA1 ASN 219 HD22 -0.04 0.56 0.01 -0.04 7.74 8.23 1oycA1 ASN 219 HA -0.11 0.15 0.42 -0.75 4.76 4.47 1oycA1 ASN 219 HB2 -0.05 -0.08 -0.29 -0.04 2.88 2.42 1oycA1 ASN 219 HB3 -0.04 -0.16 -0.55 -0.04 2.79 2.00 1oycA1 ARG 220 H -0.07 0.53 -0.22 -0.55 8.46 8.15 1oycA1 ARG 220 HA 0.09 0.22 0.37 -0.75 4.34 4.28 1oycA1 ARG 220 HB2 -0.06 0.03 0.10 -0.04 1.90 1.93 1oycA1 ARG 220 HB3 -0.03 0.04 0.07 -0.04 1.80 1.83 1oycA1 ARG 220 HG2 -0.00 0.23 0.08 -0.04 1.67 1.93 1oycA1 ARG 220 HG3 -0.02 -0.29 -0.03 -0.04 1.67 1.29 1oycA1 ARG 220 HD2 -0.06 0.05 -0.03 -0.04 3.22 3.13 1oycA1 ARG 220 HD3 -0.04 0.01 -0.49 -0.04 3.22 2.66 1oycA1 ALA 221 H -0.04 0.42 -0.24 -0.55 8.40 8.00 1oycA1 ALA 221 HA 0.02 0.06 0.66 -0.75 4.34 4.32 1oycA1 ALA 221 HB3 0.17 0.01 0.08 -0.04 1.41 1.63 1oycA1 ARG 222 H 0.05 0.55 -0.58 -0.55 8.46 7.92 1oycA1 ARG 222 HA 0.02 0.02 0.11 -0.75 4.34 3.73 1oycA1 ARG 222 HB2 -0.13 0.11 0.17 -0.04 1.90 2.01 1oycA1 ARG 222 HB3 -0.15 0.16 0.25 -0.04 1.80 2.02 1oycA1 ARG 222 HG2 -0.22 -0.09 -0.16 -0.04 1.67 1.16 1oycA1 ARG 222 HG3 -0.14 -0.05 0.04 -0.04 1.67 1.47 1oycA1 ARG 222 HD2 -0.88 0.34 0.11 -0.04 3.22 2.75 1oycA1 ARG 222 HD3 -0.78 -0.12 -0.03 -0.04 3.22 2.24 1oycA1 PHE 223 H 0.23 0.27 -0.14 -0.55 8.34 8.15 1oycA1 PHE 223 HA 0.03 0.03 0.27 -0.75 4.62 4.20 1oycA1 PHE 223 HB2 -0.24 0.06 0.12 -0.04 3.15 3.05 1oycA1 PHE 223 HB3 -0.24 0.00 0.14 -0.04 3.06 2.92 1oycA1 PHE 223 HD2 -1.08 0.01 -0.00 -0.04 7.28 6.16 1oycA1 PHE 223 HE2 -0.28 0.00 -0.10 -0.04 7.38 6.96 1oycA1 PHE 223 HZ -0.17 -0.01 -0.04 -0.04 7.32 7.06 1oycA1 THR 224 H -0.03 0.17 -0.11 -0.55 8.28 7.76 1oycA1 THR 224 HA -0.22 -0.03 0.32 -0.75 4.39 3.70 1oycA1 THR 224 HB -0.05 0.18 0.08 -0.04 4.32 4.49 1oycA1 THR 224 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.98 1oycA1 LEU 225 H 0.00 0.53 -0.24 -0.55 8.37 8.12 1oycA1 LEU 225 HA -0.05 0.01 0.51 -0.75 4.35 4.06 1oycA1 LEU 225 HB2 0.01 0.10 0.08 -0.04 1.64 1.80 1oycA1 LEU 225 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1oycA1 LEU 225 HG -0.04 -0.07 -0.05 -0.04 1.64 1.44 1oycA1 LEU 225 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1oycA1 LEU 225 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1oycA1 GLU 226 H 0.05 0.74 0.03 -0.55 8.60 8.87 1oycA1 GLU 226 HA 0.01 -0.00 0.38 -0.75 4.29 3.93 1oycA1 GLU 226 HB2 0.14 0.11 0.20 -0.04 2.09 2.50 1oycA1 GLU 226 HB3 0.06 -0.07 -0.02 -0.04 1.99 1.92 1oycA1 GLU 226 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 1oycA1 GLU 226 HG3 0.03 0.05 0.07 -0.04 2.34 2.46 1oycA1 VAL 227 H -0.02 0.52 -0.15 -0.55 8.24 8.04 1oycA1 VAL 227 HA -0.10 -0.00 0.38 -0.75 4.13 3.65 1oycA1 VAL 227 HB -0.31 0.14 0.08 -0.04 2.12 2.00 1oycA1 VAL 227 HG13 -0.69 -0.01 -0.11 -0.04 0.97 0.11 1oycA1 VAL 227 HG23 -0.39 0.02 -0.04 -0.04 0.95 0.50 1oycA1 VAL 228 H -0.10 0.52 -0.09 -0.55 8.24 8.02 1oycA1 VAL 228 HA -0.08 -0.01 0.38 -0.75 4.13 3.67 1oycA1 VAL 228 HB -0.07 0.09 0.19 -0.04 2.12 2.30 1oycA1 VAL 228 HG13 -0.05 0.00 -0.19 -0.04 0.97 0.69 1oycA1 VAL 228 HG23 -0.12 0.01 -0.01 -0.04 0.95 0.79 1oycA1 ASP 229 H -0.03 0.70 -0.09 -0.55 8.40 8.44 1oycA1 ASP 229 HA -0.00 0.02 0.42 -0.75 4.63 4.32 1oycA1 ASP 229 HB2 -0.00 0.10 0.18 -0.04 2.71 2.94 1oycA1 ASP 229 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 1oycA1 ALA 230 H -0.01 0.59 -0.17 -0.55 8.40 8.27 1oycA1 ALA 230 HA 0.02 0.03 0.52 -0.75 4.34 4.16 1oycA1 ALA 230 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1oycA1 LEU 231 H -0.01 0.50 -0.10 -0.55 8.37 8.22 1oycA1 LEU 231 HA 0.02 0.01 0.27 -0.75 4.35 3.90 1oycA1 LEU 231 HB2 -0.01 0.06 0.04 -0.04 1.64 1.70 1oycA1 LEU 231 HB3 0.02 0.00 -0.01 -0.04 1.64 1.61 1oycA1 LEU 231 HG -0.03 0.22 0.04 -0.04 1.64 1.83 1oycA1 LEU 231 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 1oycA1 LEU 231 HD23 0.10 -0.04 -0.20 -0.04 0.89 0.71 1oycA1 VAL 232 H 0.01 0.62 -0.10 -0.55 8.24 8.22 1oycA1 VAL 232 HA 0.04 0.00 0.20 -0.75 4.13 3.62 1oycA1 VAL 232 HB 0.03 0.09 0.08 -0.04 2.12 2.28 1oycA1 VAL 232 HG13 0.13 -0.03 -0.08 -0.04 0.97 0.95 1oycA1 VAL 232 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.92 1oycA1 GLU 233 H 0.02 0.46 -0.27 -0.55 8.60 8.26 1oycA1 GLU 233 HA 0.03 0.03 0.41 -0.75 4.29 4.00 1oycA1 GLU 233 HB2 0.02 -0.05 0.01 -0.04 2.09 2.03 1oycA1 GLU 233 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1oycA1 GLU 233 HG2 0.02 -0.10 0.06 -0.04 2.34 2.28 1oycA1 GLU 233 HG3 0.02 0.23 0.32 -0.04 2.34 2.86 1oycA1 ALA 234 H 0.02 0.61 0.00 -0.55 8.40 8.48 1oycA1 ALA 234 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1oycA1 ALA 234 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 1oycA1 ILE 235 H 0.00 0.60 -0.07 -0.55 8.25 8.23 1oycA1 ILE 235 HA -0.02 0.26 1.12 -0.75 4.18 4.78 1oycA1 ILE 235 HB -0.06 -0.01 0.10 -0.04 1.89 1.89 1oycA1 ILE 235 HG12 -0.01 0.06 -0.01 -0.04 1.49 1.48 1oycA1 ILE 235 HG13 -0.04 0.14 -0.38 -0.04 1.21 0.89 1oycA1 ILE 235 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.58 1oycA1 ILE 235 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 1oycA1 GLY 236 H -0.00 0.40 -0.11 -0.55 8.43 8.16 1oycA1 GLY 236 HA2 -0.03 0.01 0.42 -0.51 4.01 3.91 1oycA1 GLY 236 HA3 -0.12 0.12 0.56 -0.51 4.01 4.06 1oycA1 HIS 237 H 0.03 0.22 0.13 -0.55 8.41 8.24 1oycA1 HIS 237 HA 0.02 0.04 0.30 -0.75 4.63 4.25 1oycA1 HIS 237 HB2 0.05 0.08 -0.45 -0.04 3.26 2.90 1oycA1 HIS 237 HB3 0.02 -0.01 -0.04 -0.04 3.20 3.13 1oycA1 HIS 237 HD2 0.05 0.41 -0.17 -0.04 6.97 7.22 1oycA1 HIS 237 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1oycA1 GLU 238 H -0.51 0.10 -0.36 -0.55 8.60 7.29 1oycA1 GLU 238 HA 0.06 0.18 0.47 -0.75 4.29 4.25 1oycA1 GLU 238 HB2 -0.03 0.00 -0.12 -0.04 2.09 1.90 1oycA1 GLU 238 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 1oycA1 GLU 238 HG2 -0.09 0.03 -0.04 -0.04 2.34 2.20 1oycA1 GLU 238 HG3 -0.35 -0.00 0.02 -0.04 2.34 1.97 1oycA1 LYS 239 H -0.07 0.38 -0.48 -0.55 8.42 7.69 1oycA1 LYS 239 HA -0.14 0.22 0.93 -0.75 4.32 4.56 1oycA1 LYS 239 HB2 -0.10 0.26 0.03 -0.04 1.87 2.01 1oycA1 LYS 239 HB3 -0.19 -0.15 0.17 -0.04 1.79 1.58 1oycA1 LYS 239 HG2 -0.23 0.19 0.16 -0.04 1.46 1.54 1oycA1 LYS 239 HG3 -0.12 -0.16 -0.22 -0.04 1.46 0.92 1oycA1 LYS 239 HD2 -0.21 -0.01 -0.05 -0.04 1.69 1.39 1oycA1 LYS 239 HD3 -0.14 -0.04 0.01 -0.04 1.68 1.47 1oycA1 LYS 239 HE2 -0.11 0.32 0.16 -0.04 2.99 3.32 1oycA1 LYS 239 HE3 -0.11 -0.10 0.06 -0.04 2.99 2.80 1oycA1 VAL 240 H 0.12 0.39 -0.13 -0.55 8.24 8.07 1oycA1 VAL 240 HA 0.12 0.23 1.08 -0.75 4.13 4.80 1oycA1 VAL 240 HB 0.02 -0.00 0.06 -0.04 2.12 2.16 1oycA1 VAL 240 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 1oycA1 VAL 240 HG23 0.01 0.03 -0.38 -0.04 0.95 0.57 1oycA1 GLY 241 H -0.04 0.36 0.29 -0.55 8.43 8.50 1oycA1 GLY 241 HA2 -0.70 0.19 0.81 -0.51 4.01 3.80 1oycA1 GLY 241 HA3 -1.69 0.03 0.29 -0.51 4.01 2.14 1oycA1 LEU 242 H -0.56 0.42 0.22 -0.55 8.37 7.91 1oycA1 LEU 242 HA -0.14 0.16 1.09 -0.75 4.35 4.71 1oycA1 LEU 242 HB2 -0.24 0.04 -0.10 -0.04 1.64 1.30 1oycA1 LEU 242 HB3 -0.29 -0.01 0.16 -0.04 1.64 1.46 1oycA1 LEU 242 HG -0.10 0.02 -0.38 -0.04 1.64 1.14 1oycA1 LEU 242 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 1oycA1 LEU 242 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 1oycA1 ARG 243 H -0.01 0.60 0.35 -0.55 8.46 8.84 1oycA1 ARG 243 HA 0.01 0.28 0.84 -0.75 4.34 4.71 1oycA1 ARG 243 HB2 -0.04 0.03 -0.07 -0.04 1.90 1.78 1oycA1 ARG 243 HB3 -0.03 -0.16 0.12 -0.04 1.80 1.69 1oycA1 ARG 243 HG2 -0.12 -0.09 -0.25 -0.04 1.67 1.18 1oycA1 ARG 243 HG3 -0.36 0.12 -0.07 -0.04 1.67 1.32 1oycA1 ARG 243 HD2 -0.35 0.03 -0.13 -0.04 3.22 2.74 1oycA1 ARG 243 HD3 -0.31 -0.09 -0.15 -0.04 3.22 2.63 1oycA1 LEU 244 H -0.03 0.71 0.40 -0.55 8.37 8.91 1oycA1 LEU 244 HA 0.08 0.15 0.64 -0.75 4.35 4.47 1oycA1 LEU 244 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 1oycA1 LEU 244 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.51 1oycA1 LEU 244 HG 0.33 -0.02 -0.01 -0.04 1.64 1.89 1oycA1 LEU 244 HD13 0.08 0.05 -0.11 -0.04 0.93 0.90 1oycA1 LEU 244 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 1oycA1 SER 245 H 0.01 0.22 0.10 -0.55 8.46 8.25 1oycA1 SER 245 HA -0.05 0.28 1.07 -0.75 4.49 5.03 1oycA1 SER 245 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 1oycA1 SER 245 HB3 0.03 0.09 0.11 -0.04 3.93 4.12 1oycA1 PRO 246 HA -1.46 0.09 0.32 -0.51 4.44 2.88 1oycA1 PRO 246 HB2 -0.38 0.01 0.05 -0.04 2.28 1.93 1oycA1 PRO 246 HB3 -0.49 0.05 0.05 -0.04 2.02 1.59 1oycA1 PRO 246 HG2 -0.12 0.07 0.04 -0.04 2.03 1.98 1oycA1 PRO 246 HG3 -0.46 0.04 0.01 -0.04 2.03 1.57 1oycA1 PRO 246 HD2 -0.06 0.20 0.14 -0.04 3.68 3.92 1oycA1 PRO 246 HD3 -0.16 0.17 -0.17 -0.04 3.65 3.44 1oycA1 TYR 247 H -0.01 0.16 -0.35 -0.55 8.29 7.54 1oycA1 TYR 247 HA -0.12 0.19 0.56 -0.75 4.56 4.44 1oycA1 TYR 247 HB2 -0.00 0.04 -0.02 -0.04 3.06 3.03 1oycA1 TYR 247 HB3 -0.17 -0.02 0.16 -0.04 2.98 2.91 1oycA1 TYR 247 HD2 -0.14 -0.02 -0.11 -0.04 7.15 6.85 1oycA1 TYR 247 HE2 0.21 0.10 -0.23 -0.04 6.85 6.88 1oycA1 GLY 248 H -0.02 0.37 -0.35 -0.55 8.43 7.88 1oycA1 GLY 248 HA2 0.08 0.12 0.39 -0.51 4.01 4.08 1oycA1 GLY 248 HA3 0.08 -0.05 0.32 -0.51 4.01 3.86 1oycA1 VAL 249 H 0.12 0.50 0.34 -0.55 8.24 8.65 1oycA1 VAL 249 HA 0.09 0.31 0.86 -0.75 4.13 4.64 1oycA1 VAL 249 HB 0.08 0.01 0.10 -0.04 2.12 2.27 1oycA1 VAL 249 HG13 0.02 0.03 -0.26 -0.04 0.97 0.72 1oycA1 VAL 249 HG23 0.09 -0.02 -0.10 -0.04 0.95 0.88 1oycA1 PHE 250 H 0.28 0.13 0.18 -0.55 8.34 8.38 1oycA1 PHE 250 HA 0.11 -0.01 0.54 -0.75 4.62 4.50 1oycA1 PHE 250 HB2 0.12 0.02 0.30 -0.04 3.15 3.56 1oycA1 PHE 250 HB3 0.09 -0.04 0.09 -0.04 3.06 3.16 1oycA1 PHE 250 HD2 0.16 -0.02 0.05 -0.04 7.28 7.44 1oycA1 PHE 250 HE2 0.34 0.02 -0.01 -0.04 7.38 7.68 1oycA1 PHE 250 HZ 0.32 0.03 -0.03 -0.04 7.32 7.61 1oycA1 ASN 251 H -0.11 0.11 0.19 -0.55 8.53 8.17 1oycA1 ASN 251 HD21 -0.61 -0.07 -0.06 -0.04 7.03 6.24 1oycA1 ASN 251 HD22 -0.93 0.13 -0.13 -0.04 7.74 6.77 1oycA1 ASN 251 HA -0.15 -0.01 0.29 -0.75 4.76 4.14 1oycA1 ASN 251 HB2 -0.20 0.18 -0.15 -0.04 2.88 2.66 1oycA1 ASN 251 HB3 0.13 0.07 0.24 -0.04 2.79 3.19 1oycA1 SER 252 H 0.09 0.06 -0.12 -0.55 8.46 7.95 1oycA1 SER 252 HA 0.13 0.05 0.28 -0.75 4.49 4.21 1oycA1 SER 252 HB2 0.33 0.11 -0.08 -0.04 3.95 4.26 1oycA1 SER 252 HB3 0.30 -0.01 0.17 -0.04 3.93 4.34 1oycA1 MET 253 H 0.16 0.20 -0.45 -0.55 8.47 7.82 1oycA1 MET 253 HA 0.18 0.07 0.59 -0.75 4.52 4.61 1oycA1 MET 253 HB2 0.11 0.06 -0.18 -0.04 2.15 2.10 1oycA1 MET 253 HB3 0.09 -0.08 0.04 -0.04 2.03 2.04 1oycA1 MET 253 HG2 0.11 0.22 -0.25 -0.04 2.63 2.67 1oycA1 MET 253 HG3 0.08 -0.20 -0.12 -0.04 2.56 2.27 1oycA1 MET 253 HE3 0.02 0.04 -0.24 -0.04 2.10 1.87 1oycA1 SER 254 H 0.09 0.04 0.13 -0.55 8.46 8.17 1oycA1 SER 254 HA -0.00 0.12 0.40 -0.75 4.49 4.25 1oycA1 SER 254 HB2 0.04 0.02 0.13 -0.04 3.95 4.10 1oycA1 SER 254 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1oycA1 GLY 255 H 0.02 0.08 -0.05 -0.55 8.43 7.94 1oycA1 GLY 255 HA2 -0.04 0.09 0.21 -0.51 4.01 3.75 1oycA1 GLY 255 HA3 -0.06 0.07 0.19 -0.51 4.01 3.70 1oycA1 GLY 256 H -0.31 0.21 0.14 -0.55 8.43 7.93 1oycA1 GLY 256 HA2 0.03 0.04 0.09 -0.51 4.01 3.66 1oycA1 GLY 256 HA3 -0.58 0.02 0.27 -0.51 4.01 3.21 1oycA1 ALA 257 H -0.05 0.30 -0.48 -0.55 8.40 7.62 1oycA1 ALA 257 HA 0.05 0.07 0.37 -0.75 4.34 4.08 1oycA1 ALA 257 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1oycA1 GLU 258 H 0.00 0.53 -0.30 -0.55 8.60 8.29 1oycA1 GLU 258 HA 0.02 0.07 0.51 -0.75 4.29 4.13 1oycA1 GLU 258 HB2 0.02 -0.00 0.03 -0.04 2.09 2.09 1oycA1 GLU 258 HB3 0.01 0.15 0.11 -0.04 1.99 2.23 1oycA1 GLU 258 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1oycA1 GLU 258 HG3 0.01 -0.17 -0.23 -0.04 2.34 1.91 1oycA1 THR 259 H 0.02 0.23 0.20 -0.55 8.28 8.19 1oycA1 THR 259 HA 0.04 0.16 0.28 -0.75 4.39 4.12 1oycA1 THR 259 HB 0.02 0.01 0.13 -0.04 4.32 4.44 1oycA1 THR 259 HG23 0.03 0.04 0.08 -0.04 1.22 1.33 1oycA1 GLY 260 H 0.01 0.07 -0.27 -0.55 8.43 7.69 1oycA1 GLY 260 HA2 -0.01 0.10 0.39 -0.51 4.01 3.99 1oycA1 GLY 260 HA3 -0.01 0.03 0.29 -0.51 4.01 3.82 1oycA1 ILE 261 H 0.00 0.57 -0.43 -0.55 8.25 7.84 1oycA1 ILE 261 HA 0.05 0.05 0.18 -0.75 4.18 3.71 1oycA1 ILE 261 HB 0.00 0.15 0.07 -0.04 1.89 2.07 1oycA1 ILE 261 HG12 -0.01 0.07 0.03 -0.04 1.49 1.54 1oycA1 ILE 261 HG13 0.17 -0.05 0.06 -0.04 1.21 1.35 1oycA1 ILE 261 HG23 -0.14 -0.02 -0.21 -0.04 0.93 0.52 1oycA1 ILE 261 HD13 0.11 -0.02 0.03 -0.04 0.88 0.95 1oycA1 VAL 262 H -0.06 0.24 -0.06 -0.55 8.24 7.81 1oycA1 VAL 262 HA -0.35 0.05 0.40 -0.75 4.13 3.47 1oycA1 VAL 262 HB -0.15 0.05 0.12 -0.04 2.12 2.10 1oycA1 VAL 262 HG13 -0.64 0.00 -0.07 -0.04 0.97 0.22 1oycA1 VAL 262 HG23 -0.19 0.02 0.07 -0.04 0.95 0.80 1oycA1 ALA 263 H -0.05 0.19 -0.29 -0.55 8.40 7.69 1oycA1 ALA 263 HA -0.02 0.04 0.13 -0.75 4.34 3.74 1oycA1 ALA 263 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 1oycA1 GLN 264 H -0.01 0.41 -0.20 -0.55 8.47 8.12 1oycA1 GLN 264 HE21 -0.11 0.27 0.17 -0.04 6.97 7.26 1oycA1 GLN 264 HE22 -0.11 -0.08 0.08 -0.04 7.69 7.53 1oycA1 GLN 264 HA -0.06 -0.01 0.40 -0.75 4.36 3.93 1oycA1 GLN 264 HB2 -0.08 -0.01 0.13 -0.04 2.15 2.16 1oycA1 GLN 264 HB3 -0.10 0.13 0.15 -0.04 2.02 2.15 1oycA1 GLN 264 HG2 -0.21 0.12 0.03 -0.04 2.40 2.29 1oycA1 GLN 264 HG3 -0.55 -0.07 -0.14 -0.04 2.39 1.59 1oycA1 TYR 265 H 0.15 0.45 -0.18 -0.55 8.29 8.16 1oycA1 TYR 265 HA 0.08 0.10 0.64 -0.75 4.56 4.63 1oycA1 TYR 265 HB2 0.20 0.09 0.15 -0.04 3.06 3.46 1oycA1 TYR 265 HB3 0.21 -0.04 0.04 -0.04 2.98 3.15 1oycA1 TYR 265 HD2 -0.02 0.16 0.06 -0.04 7.15 7.31 1oycA1 TYR 265 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 1oycA1 ALA 266 H 0.18 0.61 0.04 -0.55 8.40 8.69 1oycA1 ALA 266 HA 0.35 0.02 0.44 -0.75 4.34 4.40 1oycA1 ALA 266 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 1oycA1 TYR 267 H 0.17 0.54 -0.30 -0.55 8.29 8.15 1oycA1 TYR 267 HA 0.02 0.03 0.45 -0.75 4.56 4.30 1oycA1 TYR 267 HB2 -0.02 -0.01 0.07 -0.04 3.06 3.06 1oycA1 TYR 267 HB3 -0.05 0.22 0.10 -0.04 2.98 3.21 1oycA1 TYR 267 HD2 -0.04 0.05 -0.08 -0.04 7.15 7.04 1oycA1 TYR 267 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 1oycA1 VAL 268 H 0.06 0.27 -0.27 -0.55 8.24 7.75 1oycA1 VAL 268 HA -0.20 0.03 0.35 -0.75 4.13 3.55 1oycA1 VAL 268 HB 0.00 0.07 0.22 -0.04 2.12 2.37 1oycA1 VAL 268 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 1oycA1 VAL 268 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 1oycA1 ALA 269 H 0.03 0.57 -0.04 -0.55 8.40 8.42 1oycA1 ALA 269 HA -0.09 0.01 0.38 -0.75 4.34 3.88 1oycA1 ALA 269 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 1oycA1 GLY 270 H -0.02 0.56 -0.33 -0.55 8.43 8.10 1oycA1 GLY 270 HA2 0.03 0.04 0.22 -0.51 4.01 3.80 1oycA1 GLY 270 HA3 -0.04 0.05 0.30 -0.51 4.01 3.82 1oycA1 GLU 271 H -0.27 0.51 -0.10 -0.55 8.60 8.19 1oycA1 GLU 271 HA -0.12 -0.01 0.39 -0.75 4.29 3.79 1oycA1 GLU 271 HB2 -0.28 0.12 0.18 -0.04 2.09 2.07 1oycA1 GLU 271 HB3 -0.15 -0.05 0.05 -0.04 1.99 1.80 1oycA1 GLU 271 HG2 -0.72 0.09 0.10 -0.04 2.34 1.77 1oycA1 GLU 271 HG3 -0.61 -0.04 0.02 -0.04 2.34 1.67 1oycA1 LEU 272 H -0.08 0.54 -0.26 -0.55 8.37 8.02 1oycA1 LEU 272 HA -0.01 0.00 0.35 -0.75 4.35 3.94 1oycA1 LEU 272 HB2 -0.14 0.17 0.17 -0.04 1.64 1.80 1oycA1 LEU 272 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.46 1oycA1 LEU 272 HG -0.33 -0.01 0.00 -0.04 1.64 1.27 1oycA1 LEU 272 HD13 -0.14 -0.00 -0.04 -0.04 0.93 0.70 1oycA1 LEU 272 HD23 -0.48 -0.02 -0.09 -0.04 0.89 0.26 1oycA1 GLU 273 H 0.18 0.57 -0.06 -0.55 8.60 8.74 1oycA1 GLU 273 HA 0.17 0.01 0.57 -0.75 4.29 4.29 1oycA1 GLU 273 HB2 0.22 -0.02 0.09 -0.04 2.09 2.34 1oycA1 GLU 273 HB3 0.08 0.08 0.11 -0.04 1.99 2.22 1oycA1 GLU 273 HG2 0.00 0.11 0.06 -0.04 2.34 2.48 1oycA1 GLU 273 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.26 1oycA1 LYS 274 H 0.02 0.49 -0.27 -0.55 8.42 8.11 1oycA1 LYS 274 HA -0.00 0.00 0.35 -0.75 4.32 3.91 1oycA1 LYS 274 HB2 -0.03 0.09 0.19 -0.04 1.87 2.09 1oycA1 LYS 274 HB3 -0.02 0.05 0.17 -0.04 1.79 1.95 1oycA1 LYS 274 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.38 1oycA1 LYS 274 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 1oycA1 LYS 274 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.60 1oycA1 LYS 274 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 1oycA1 LYS 274 HE2 -0.03 0.06 0.03 -0.04 2.99 3.01 1oycA1 LYS 274 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1oycA1 ARG 275 H 0.01 0.54 -0.13 -0.55 8.46 8.33 1oycA1 ARG 275 HA -0.01 -0.04 0.25 -0.75 4.34 3.78 1oycA1 ARG 275 HB2 0.03 0.21 0.15 -0.04 1.90 2.25 1oycA1 ARG 275 HB3 0.00 0.07 -0.01 -0.04 1.80 1.81 1oycA1 ARG 275 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 1oycA1 ARG 275 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.63 1oycA1 ARG 275 HD2 -0.03 0.06 -0.07 -0.04 3.22 3.15 1oycA1 ARG 275 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1oycA1 ALA 276 H 0.06 0.30 -0.50 -0.55 8.40 7.71 1oycA1 ALA 276 HA -0.02 -0.04 -0.19 -0.75 4.34 3.34 1oycA1 ALA 276 HB3 -0.05 0.03 0.03 -0.04 1.41 1.39 1oycA1 LYS 277 H -0.02 0.51 -0.42 -0.55 8.42 7.94 1oycA1 LYS 277 HA -0.04 0.02 0.33 -0.75 4.32 3.87 1oycA1 LYS 277 HB2 -0.02 0.25 0.26 -0.04 1.87 2.32 1oycA1 LYS 277 HB3 -0.02 -0.09 0.06 -0.04 1.79 1.70 1oycA1 LYS 277 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.37 1oycA1 LYS 277 HG3 -0.03 0.06 0.03 -0.04 1.46 1.47 1oycA1 LYS 277 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1oycA1 LYS 277 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.58 1oycA1 LYS 277 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1oycA1 LYS 277 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1oycA1 ALA 278 H -0.03 0.42 -0.02 -0.55 8.40 8.23 1oycA1 ALA 278 HA -0.03 0.02 0.40 -0.75 4.34 3.98 1oycA1 ALA 278 HB3 -0.03 -0.02 0.14 -0.04 1.41 1.47 1oycA1 GLY 279 H -0.06 0.57 -0.81 -0.55 8.43 7.59 1oycA1 GLY 279 HA2 -0.08 0.00 0.39 -0.51 4.01 3.81 1oycA1 GLY 279 HA3 -0.09 0.02 0.50 -0.51 4.01 3.93 1oycA1 LYS 280 H -0.14 0.36 -0.54 -0.55 8.42 7.56 1oycA1 LYS 280 HA -1.01 0.11 0.45 -0.75 4.32 3.12 1oycA1 LYS 280 HB2 -0.08 -0.03 0.10 -0.04 1.87 1.82 1oycA1 LYS 280 HB3 -0.12 -0.10 0.04 -0.04 1.79 1.58 1oycA1 LYS 280 HG2 -0.10 0.23 0.01 -0.04 1.46 1.56 1oycA1 LYS 280 HG3 -0.04 -0.08 0.01 -0.04 1.46 1.31 1oycA1 LYS 280 HD2 -0.06 -0.08 -0.05 -0.04 1.69 1.46 1oycA1 LYS 280 HD3 -0.27 0.00 -0.24 -0.04 1.68 1.13 1oycA1 LYS 280 HE2 -0.03 0.08 0.02 -0.04 2.99 3.03 1oycA1 LYS 280 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1oycA1 ARG 281 H -0.19 0.48 -0.01 -0.55 8.46 8.20 1oycA1 ARG 281 HA 0.15 -0.02 0.54 -0.75 4.34 4.26 1oycA1 ARG 281 HB2 -0.05 -0.00 0.05 -0.04 1.90 1.86 1oycA1 ARG 281 HB3 0.03 0.03 0.13 -0.04 1.80 1.95 1oycA1 ARG 281 HG2 0.16 0.38 -0.26 -0.04 1.67 1.91 1oycA1 ARG 281 HG3 -0.06 -0.14 -0.02 -0.04 1.67 1.41 1oycA1 ARG 281 HD2 -0.12 0.02 -0.02 -0.04 3.22 3.07 1oycA1 ARG 281 HD3 -0.43 -0.05 -0.05 -0.04 3.22 2.65 1oycA1 LEU 282 H 0.32 0.07 0.18 -0.55 8.37 8.39 1oycA1 LEU 282 HA 0.16 0.20 0.44 -0.75 4.35 4.39 1oycA1 LEU 282 HB2 -0.01 -0.06 -0.02 -0.04 1.64 1.51 1oycA1 LEU 282 HB3 -0.10 0.07 0.15 -0.04 1.64 1.72 1oycA1 LEU 282 HG -0.04 0.01 0.06 -0.04 1.64 1.63 1oycA1 LEU 282 HD13 -0.29 -0.04 -0.09 -0.04 0.93 0.47 1oycA1 LEU 282 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1oycA1 ALA 283 H 0.09 0.57 0.42 -0.55 8.40 8.92 1oycA1 ALA 283 HA 0.19 0.05 0.47 -0.75 4.34 4.30 1oycA1 ALA 283 HB3 0.25 -0.02 -0.03 -0.04 1.41 1.57 1oycA1 PHE 284 H -0.23 0.20 0.03 -0.55 8.34 7.78 1oycA1 PHE 284 HA 0.17 0.32 0.55 -0.75 4.62 4.91 1oycA1 PHE 284 HB2 -0.13 -0.01 -0.15 -0.04 3.15 2.82 1oycA1 PHE 284 HB3 -0.16 0.18 -0.20 -0.04 3.06 2.83 1oycA1 PHE 284 HD2 -0.33 0.04 -0.55 -0.04 7.28 6.40 1oycA1 PHE 284 HE2 -0.78 0.01 -0.30 -0.04 7.38 6.26 1oycA1 PHE 284 HZ -0.17 -0.01 -0.27 -0.04 7.32 6.82 1oycA1 VAL 285 H 0.12 0.59 0.24 -0.55 8.24 8.64 1oycA1 VAL 285 HA -0.34 0.14 0.88 -0.75 4.13 4.05 1oycA1 VAL 285 HB -0.42 0.07 0.15 -0.04 2.12 1.87 1oycA1 VAL 285 HG13 -0.28 -0.02 -0.09 -0.04 0.97 0.53 1oycA1 VAL 285 HG23 -1.24 -0.00 -0.04 -0.04 0.95 -0.38 1oycA1 HIS 286 H 0.03 0.59 0.31 -0.55 8.41 8.79 1oycA1 HIS 286 HA 0.04 0.21 0.95 -0.75 4.63 5.07 1oycA1 HIS 286 HB2 0.34 0.02 -0.18 -0.04 3.26 3.40 1oycA1 HIS 286 HB3 0.06 -0.14 0.05 -0.04 3.20 3.13 1oycA1 HIS 286 HD2 -0.00 0.27 -0.17 -0.04 6.97 7.02 1oycA1 HIS 286 HE1 -0.06 -0.04 -0.12 -0.04 7.75 7.49 1oycA1 LEU 287 H 0.17 0.83 0.36 -0.55 8.37 9.19 1oycA1 LEU 287 HA -0.01 0.27 1.25 -0.75 4.35 5.11 1oycA1 LEU 287 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 1oycA1 LEU 287 HB3 0.00 -0.01 0.06 -0.04 1.64 1.65 1oycA1 LEU 287 HG -0.05 -0.04 -0.40 -0.04 1.64 1.11 1oycA1 LEU 287 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.75 1oycA1 LEU 287 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 1oycA1 VAL 288 H -0.03 0.51 0.44 -0.55 8.24 8.61 1oycA1 VAL 288 HA -0.00 0.14 0.97 -0.75 4.13 4.49 1oycA1 VAL 288 HB -0.00 -0.15 0.25 -0.04 2.12 2.18 1oycA1 VAL 288 HG13 -0.01 0.05 0.00 -0.04 0.97 0.97 1oycA1 VAL 288 HG23 -0.07 -0.00 -0.02 -0.04 0.95 0.82 1oycA1 GLU 289 H -0.01 0.64 0.39 -0.55 8.60 9.07 1oycA1 GLU 289 HA 0.07 0.08 0.59 -0.75 4.29 4.28 1oycA1 GLU 289 HB2 -0.13 0.08 0.16 -0.04 2.09 2.16 1oycA1 GLU 289 HB3 -0.06 -0.15 0.09 -0.04 1.99 1.83 1oycA1 GLU 289 HG2 0.14 -0.02 -0.00 -0.04 2.34 2.43 1oycA1 GLU 289 HG3 0.10 0.04 -0.11 -0.04 2.34 2.33 1oycA1 PRO 290 HA 0.10 0.13 0.42 -0.51 4.44 4.57 1oycA1 PRO 290 HB2 0.06 0.19 0.17 -0.04 2.28 2.66 1oycA1 PRO 290 HB3 -0.00 -0.07 0.06 -0.04 2.02 1.98 1oycA1 PRO 290 HG2 -0.03 0.06 0.08 -0.04 2.03 2.09 1oycA1 PRO 290 HG3 -0.08 0.05 0.05 -0.04 2.03 2.00 1oycA1 PRO 290 HD2 0.05 0.07 0.26 -0.04 3.68 4.02 1oycA1 PRO 290 HD3 0.16 0.09 0.17 -0.04 3.65 4.02 1oycA1 ARG 291 H -0.05 0.08 -0.31 -0.55 8.46 7.62 1oycA1 ARG 291 HA -0.05 -0.05 0.44 -0.75 4.34 3.93 1oycA1 ARG 291 HB2 -0.15 0.00 0.07 -0.04 1.90 1.79 1oycA1 ARG 291 HB3 -0.12 -0.00 0.05 -0.04 1.80 1.69 1oycA1 ARG 291 HG2 -0.21 -0.16 -0.03 -0.04 1.67 1.24 1oycA1 ARG 291 HG3 -0.30 0.10 -0.20 -0.04 1.67 1.23 1oycA1 ARG 291 HD2 -0.16 -0.06 -0.01 -0.04 3.22 2.96 1oycA1 ARG 291 HD3 -0.56 -0.03 -0.04 -0.04 3.22 2.56 1oycA1 VAL 292 H -0.04 0.35 -0.75 -0.55 8.24 7.25 1oycA1 VAL 292 HA -0.03 0.22 0.58 -0.75 4.13 4.14 1oycA1 VAL 292 HB -0.08 -0.02 0.04 -0.04 2.12 2.01 1oycA1 VAL 292 HG13 -0.10 -0.00 -0.21 -0.04 0.97 0.62 1oycA1 VAL 292 HG23 -0.10 -0.05 -0.33 -0.04 0.95 0.44 1oycA1 THR 293 H 0.01 0.28 0.11 -0.55 8.28 8.14 1oycA1 THR 293 HA 0.05 0.18 0.71 -0.75 4.39 4.57 1oycA1 THR 293 HB 0.07 -0.15 0.08 -0.04 4.32 4.28 1oycA1 THR 293 HG23 0.08 0.08 -0.00 -0.04 1.22 1.34 1oycA1 ASN 294 H -0.01 0.23 0.01 -0.55 8.53 8.21 1oycA1 ASN 294 HD21 0.41 0.03 -0.02 -0.04 7.03 7.41 1oycA1 ASN 294 HD22 0.29 0.04 -0.04 -0.04 7.74 7.98 1oycA1 ASN 294 HA -0.10 0.12 0.56 -0.75 4.76 4.58 1oycA1 ASN 294 HB2 0.15 0.08 -0.10 -0.04 2.88 2.97 1oycA1 ASN 294 HB3 0.06 0.04 0.04 -0.04 2.79 2.89 1oycA1 PRO 295 HA -0.28 0.15 0.42 -0.51 4.44 4.22 1oycA1 PRO 295 HB2 -0.62 0.06 0.02 -0.04 2.28 1.71 1oycA1 PRO 295 HB3 -0.30 0.00 0.04 -0.04 2.02 1.72 1oycA1 PRO 295 HG2 -0.92 0.05 -0.01 -0.04 2.03 1.10 1oycA1 PRO 295 HG3 -0.34 0.08 0.01 -0.04 2.03 1.73 1oycA1 PRO 295 HD2 -0.79 0.08 0.16 -0.04 3.68 3.08 1oycA1 PRO 295 HD3 -0.26 0.15 -0.01 -0.04 3.65 3.49 1oycA1 PHE 296 H -0.29 0.03 -0.32 -0.55 8.34 7.21 1oycA1 PHE 296 HA 0.01 0.17 0.63 -0.75 4.62 4.68 1oycA1 PHE 296 HB2 0.03 -0.05 0.01 -0.04 3.15 3.11 1oycA1 PHE 296 HB3 0.06 0.03 0.10 -0.04 3.06 3.21 1oycA1 PHE 296 HD2 -0.18 -0.01 -0.00 -0.04 7.28 7.04 1oycA1 PHE 296 HE2 -0.08 0.03 -0.06 -0.04 7.38 7.23 1oycA1 PHE 296 HZ 0.21 0.03 -0.07 -0.04 7.32 7.45 1oycA1 LEU 297 H -0.07 0.33 -0.37 -0.55 8.37 7.71 1oycA1 LEU 297 HA 0.06 0.11 0.83 -0.75 4.35 4.60 1oycA1 LEU 297 HB2 0.01 0.14 0.10 -0.04 1.64 1.85 1oycA1 LEU 297 HB3 0.03 0.02 -0.00 -0.04 1.64 1.65 1oycA1 LEU 297 HG 0.08 -0.10 -0.15 -0.04 1.64 1.43 1oycA1 LEU 297 HD13 0.05 -0.05 -0.16 -0.04 0.93 0.73 1oycA1 LEU 297 HD23 0.06 0.01 -0.00 -0.04 0.89 0.92 1oycA1 THR 298 H 0.06 0.10 0.07 -0.55 8.28 7.96 1oycA1 THR 298 HA 0.11 0.03 0.45 -0.75 4.39 4.22 1oycA1 THR 298 HB 0.05 -0.00 -0.01 -0.04 4.32 4.32 1oycA1 THR 298 HG23 0.07 0.05 -0.03 -0.04 1.22 1.27 1oycA1 GLU 299 H 0.13 0.07 0.15 -0.55 8.60 8.41 1oycA1 GLU 299 HA 0.05 0.01 0.40 -0.75 4.29 4.00 1oycA1 GLU 299 HB2 0.12 0.01 0.15 -0.04 2.09 2.32 1oycA1 GLU 299 HB3 0.11 0.08 -0.02 -0.04 1.99 2.13 1oycA1 GLU 299 HG2 0.17 0.02 0.04 -0.04 2.34 2.52 1oycA1 GLU 299 HG3 0.13 -0.07 0.10 -0.04 2.34 2.46 1oycA1 GLY 300 H 0.02 0.21 0.17 -0.55 8.43 8.28 1oycA1 GLY 300 HA2 0.01 0.00 0.30 -0.51 4.01 3.82 1oycA1 GLY 300 HA3 0.04 0.17 0.52 -0.51 4.01 4.23 1oycA1 GLU 301 H 0.03 0.71 -0.20 -0.55 8.60 8.60 1oycA1 GLU 301 HA 0.03 0.07 0.96 -0.75 4.29 4.59 1oycA1 GLU 301 HB2 0.03 0.13 0.08 -0.04 2.09 2.29 1oycA1 GLU 301 HB3 0.04 -0.06 -0.00 -0.04 1.99 1.93 1oycA1 GLU 301 HG2 0.03 0.01 0.04 -0.04 2.34 2.37 1oycA1 GLU 301 HG3 0.03 0.07 -0.10 -0.04 2.34 2.30 1oycA1 GLY 302 H 0.03 0.19 0.14 -0.55 8.43 8.24 1oycA1 GLY 302 HA2 0.05 0.07 0.26 -0.51 4.01 3.88 1oycA1 GLY 302 HA3 0.04 -0.04 0.39 -0.51 4.01 3.90 1oycA1 GLU 303 H 0.02 0.08 0.01 -0.55 8.60 8.16 1oycA1 GLU 303 HA -0.01 0.19 0.42 -0.75 4.29 4.13 1oycA1 GLU 303 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1oycA1 GLU 303 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.87 1oycA1 GLU 303 HG2 -0.01 -0.07 -0.26 -0.04 2.34 1.96 1oycA1 GLU 303 HG3 -0.02 0.10 0.04 -0.04 2.34 2.43 1oycA1 TYR 304 H 0.06 0.49 -0.08 -0.55 8.29 8.21 1oycA1 TYR 304 HA -0.04 0.17 0.85 -0.75 4.56 4.79 1oycA1 TYR 304 HB2 -0.01 0.07 0.01 -0.04 3.06 3.09 1oycA1 TYR 304 HB3 -0.10 -0.02 0.22 -0.04 2.98 3.04 1oycA1 TYR 304 HD2 -0.30 0.07 0.01 -0.04 7.15 6.89 1oycA1 TYR 304 HE2 -0.16 0.06 -0.19 -0.04 6.85 6.52 1oycA1 GLU 305 H -0.28 0.26 -0.14 -0.55 8.60 7.90 1oycA1 GLU 305 HA -0.31 0.33 1.01 -0.75 4.29 4.56 1oycA1 GLU 305 HB2 -0.16 0.03 0.08 -0.04 2.09 2.00 1oycA1 GLU 305 HB3 -0.14 0.03 0.13 -0.04 1.99 1.96 1oycA1 GLU 305 HG2 -0.09 0.01 -0.20 -0.04 2.34 2.02 1oycA1 GLU 305 HG3 -0.09 0.04 -0.07 -0.04 2.34 2.18 1oycA1 GLY 306 H -1.83 0.15 -0.42 -0.55 8.43 5.78 1oycA1 GLY 306 HA2 -0.27 0.25 0.86 -0.51 4.01 4.34 1oycA1 GLY 306 HA3 -0.45 0.01 0.32 -0.51 4.01 3.38 1oycA1 GLY 307 H -0.46 0.27 -0.12 -0.55 8.43 7.56 1oycA1 GLY 307 HA2 0.01 0.09 0.51 -0.51 4.01 4.11 1oycA1 GLY 307 HA3 -0.21 0.03 0.28 -0.51 4.01 3.60 1oycA1 SER 308 H 0.14 0.24 0.18 -0.55 8.46 8.47 1oycA1 SER 308 HA 0.04 0.18 0.81 -0.75 4.49 4.77 1oycA1 SER 308 HB2 0.04 0.15 -0.06 -0.04 3.95 4.04 1oycA1 SER 308 HB3 0.13 0.05 0.04 -0.04 3.93 4.11 1oycA1 ASN 309 H 0.17 0.24 0.19 -0.55 8.53 8.58 1oycA1 ASN 309 HD21 0.10 0.32 0.05 -0.04 7.03 7.46 1oycA1 ASN 309 HD22 0.10 -0.01 -0.11 -0.04 7.74 7.67 1oycA1 ASN 309 HA 0.18 0.14 0.56 -0.75 4.76 4.88 1oycA1 ASN 309 HB2 0.14 0.03 0.14 -0.04 2.88 3.14 1oycA1 ASN 309 HB3 0.05 0.07 0.11 -0.04 2.79 2.99 1oycA1 ASP 310 H 0.18 0.06 -0.29 -0.55 8.40 7.80 1oycA1 ASP 310 HA 0.19 0.13 0.06 -0.75 4.63 4.26 1oycA1 ASP 310 HB2 0.12 -0.01 0.02 -0.04 2.71 2.79 1oycA1 ASP 310 HB3 0.05 0.08 0.05 -0.04 2.70 2.84 1oycA1 PHE 311 H 0.46 0.12 -0.41 -0.55 8.34 7.96 1oycA1 PHE 311 HA 0.12 0.10 0.32 -0.75 4.62 4.41 1oycA1 PHE 311 HB2 0.11 0.03 0.03 -0.04 3.15 3.28 1oycA1 PHE 311 HB3 0.12 -0.00 0.07 -0.04 3.06 3.20 1oycA1 PHE 311 HD2 0.14 0.07 -0.08 -0.04 7.28 7.37 1oycA1 PHE 311 HE2 0.11 -0.02 -0.11 -0.04 7.38 7.32 1oycA1 PHE 311 HZ -0.02 -0.04 -0.00 -0.04 7.32 7.21 1oycA1 VAL 312 H -0.41 0.50 -0.34 -0.55 8.24 7.44 1oycA1 VAL 312 HA -0.13 0.01 0.25 -0.75 4.13 3.50 1oycA1 VAL 312 HB -0.23 0.10 0.08 -0.04 2.12 2.03 1oycA1 VAL 312 HG13 -0.12 0.00 0.00 -0.04 0.97 0.81 1oycA1 VAL 312 HG23 -0.68 -0.02 0.04 -0.04 0.95 0.24 1oycA1 TYR 313 H 0.31 0.34 -0.36 -0.55 8.29 8.03 1oycA1 TYR 313 HA 0.07 0.26 0.27 -0.75 4.56 4.41 1oycA1 TYR 313 HB2 0.03 0.08 0.13 -0.04 3.06 3.26 1oycA1 TYR 313 HB3 0.02 0.03 0.03 -0.04 2.98 3.03 1oycA1 TYR 313 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.11 1oycA1 TYR 313 HE2 0.00 -0.05 -0.11 -0.04 6.85 6.66 1oycA1 SER 314 H 0.19 0.21 -0.34 -0.55 8.46 7.97 1oycA1 SER 314 HA 0.10 0.05 0.34 -0.75 4.49 4.23 1oycA1 SER 314 HB2 0.17 0.14 0.05 -0.04 3.95 4.26 1oycA1 SER 314 HB3 0.11 -0.04 -0.05 -0.04 3.93 3.91 1oycA1 ILE 315 H 0.13 0.31 -0.54 -0.55 8.25 7.61 1oycA1 ILE 315 HA 0.09 0.10 0.69 -0.75 4.18 4.31 1oycA1 ILE 315 HB 0.15 0.01 0.13 -0.04 1.89 2.15 1oycA1 ILE 315 HG12 0.14 -0.00 -0.15 -0.04 1.49 1.44 1oycA1 ILE 315 HG13 0.19 0.12 -0.11 -0.04 1.21 1.37 1oycA1 ILE 315 HG23 0.11 0.00 -0.19 -0.04 0.93 0.81 1oycA1 ILE 315 HD13 0.26 -0.02 -0.01 -0.04 0.88 1.07 1oycA1 TRP 316 H 0.20 0.62 0.23 -0.55 7.97 8.47 1oycA1 TRP 316 HE1 -0.09 0.48 -0.32 -0.04 10.20 10.23 1oycA1 TRP 316 HA -0.04 0.02 0.57 -0.75 4.62 4.41 1oycA1 TRP 316 HB2 -0.07 -0.06 0.05 -0.04 3.23 3.11 1oycA1 TRP 316 HB3 -0.13 0.06 0.09 -0.04 3.23 3.21 1oycA1 TRP 316 HD1 -0.22 0.02 -0.23 -0.04 7.22 6.75 1oycA1 TRP 316 HE3 -0.06 -0.00 -0.14 -0.04 7.59 7.35 1oycA1 TRP 316 HZ2 -0.05 0.15 -0.23 -0.04 7.44 7.27 1oycA1 TRP 316 HZ3 -0.05 0.09 -0.18 -0.04 7.13 6.95 1oycA1 TRP 316 HH2 -0.04 0.06 -0.07 -0.04 7.19 7.10 1oycA1 LYS 317 H -0.73 0.09 0.14 -0.55 8.42 7.36 1oycA1 LYS 317 HA -0.26 0.27 0.61 -0.75 4.32 4.19 1oycA1 LYS 317 HB2 -0.36 -0.02 0.06 -0.04 1.87 1.51 1oycA1 LYS 317 HB3 -0.23 -0.00 0.13 -0.04 1.79 1.65 1oycA1 LYS 317 HG2 -0.10 0.11 -0.19 -0.04 1.46 1.24 1oycA1 LYS 317 HG3 -0.10 -0.05 -0.06 -0.04 1.46 1.21 1oycA1 LYS 317 HD2 -0.07 -0.07 -0.08 -0.04 1.69 1.44 1oycA1 LYS 317 HD3 -0.07 0.18 -0.38 -0.04 1.68 1.37 1oycA1 LYS 317 HE2 0.01 0.09 -0.41 -0.04 2.99 2.65 1oycA1 LYS 317 HE3 -0.01 -0.10 -0.10 -0.04 2.99 2.74 1oycA1 GLY 318 H -1.98 0.04 -0.22 -0.55 8.43 5.72 1oycA1 GLY 318 HA2 -0.43 0.19 0.68 -0.51 4.01 3.95 1oycA1 GLY 318 HA3 -0.84 0.03 0.26 -0.51 4.01 2.95 1oycA1 PRO 319 HA 0.02 0.28 0.54 -0.51 4.44 4.77 1oycA1 PRO 319 HB2 0.11 -0.11 0.13 -0.04 2.28 2.38 1oycA1 PRO 319 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1oycA1 PRO 319 HG2 0.07 0.20 0.27 -0.04 2.03 2.53 1oycA1 PRO 319 HG3 -0.00 0.06 0.16 -0.04 2.03 2.21 1oycA1 PRO 319 HD2 0.16 0.18 0.20 -0.04 3.68 4.18 1oycA1 PRO 319 HD3 -0.05 0.10 0.20 -0.04 3.65 3.86 1oycA1 VAL 320 H 0.02 0.74 0.41 -0.55 8.24 8.87 1oycA1 VAL 320 HA 0.06 0.15 0.84 -0.75 4.13 4.42 1oycA1 VAL 320 HB -0.09 -0.05 0.11 -0.04 2.12 2.05 1oycA1 VAL 320 HG13 -0.14 -0.04 -0.14 -0.04 0.97 0.61 1oycA1 VAL 320 HG23 -0.39 0.03 -0.14 -0.04 0.95 0.41 1oycA1 ILE 321 H -0.00 0.65 0.37 -0.55 8.25 8.72 1oycA1 ILE 321 HA -0.15 0.23 0.90 -0.75 4.18 4.41 1oycA1 ILE 321 HB -0.45 -0.12 0.11 -0.04 1.89 1.39 1oycA1 ILE 321 HG12 -0.41 0.07 -0.16 -0.04 1.49 0.95 1oycA1 ILE 321 HG13 -0.32 0.00 -0.22 -0.04 1.21 0.63 1oycA1 ILE 321 HG23 -0.47 -0.01 -0.34 -0.04 0.93 0.07 1oycA1 ILE 321 HD13 -1.04 -0.01 -0.23 -0.04 0.88 -0.44 1oycA1 ARG 322 H -0.05 0.76 0.36 -0.55 8.46 8.98 1oycA1 ARG 322 HA 0.14 0.23 1.11 -0.75 4.34 5.07 1oycA1 ARG 322 HB2 0.19 -0.06 -0.01 -0.04 1.90 1.99 1oycA1 ARG 322 HB3 0.24 -0.07 0.05 -0.04 1.80 1.97 1oycA1 ARG 322 HG2 0.03 0.16 -0.02 -0.04 1.67 1.81 1oycA1 ARG 322 HG3 0.00 0.00 -0.03 -0.04 1.67 1.60 1oycA1 ARG 322 HD2 0.13 -0.00 -0.13 -0.04 3.22 3.18 1oycA1 ARG 322 HD3 0.25 0.06 -0.12 -0.04 3.22 3.37 1oycA1 ALA 323 H 0.17 0.46 0.37 -0.55 8.40 8.85 1oycA1 ALA 323 HA 0.21 0.23 0.97 -0.75 4.34 5.00 1oycA1 ALA 323 HB3 0.14 -0.01 -0.05 -0.04 1.41 1.45 1oycA1 GLY 324 H -0.05 0.17 0.15 -0.55 8.43 8.15 1oycA1 GLY 324 HA2 -0.13 -0.00 0.39 -0.51 4.01 3.75 1oycA1 GLY 324 HA3 -0.22 0.19 0.89 -0.51 4.01 4.35 1oycA1 ASN 325 H -0.08 0.10 0.17 -0.55 8.53 8.16 1oycA1 ASN 325 HD21 0.16 0.04 -0.05 -0.04 7.03 7.14 1oycA1 ASN 325 HD22 -0.09 0.07 0.02 -0.04 7.74 7.70 1oycA1 ASN 325 HA 0.04 -0.07 0.32 -0.75 4.76 4.30 1oycA1 ASN 325 HB2 -0.07 0.00 -0.13 -0.04 2.88 2.64 1oycA1 ASN 325 HB3 -0.19 0.18 -0.03 -0.04 2.79 2.71 1oycA1 PHE 326 H -0.01 -0.03 -0.16 -0.55 8.34 7.59 1oycA1 PHE 326 HA 0.10 0.23 0.52 -0.75 4.62 4.72 1oycA1 PHE 326 HB2 -0.20 -0.02 0.04 -0.04 3.15 2.93 1oycA1 PHE 326 HB3 -0.09 0.08 -0.05 -0.04 3.06 2.96 1oycA1 PHE 326 HD2 -0.07 0.03 -0.04 -0.04 7.28 7.16 1oycA1 PHE 326 HE2 -0.03 -0.03 -0.27 -0.04 7.38 7.00 1oycA1 PHE 326 HZ -0.01 -0.04 -0.11 -0.04 7.32 7.12 1oycA1 ALA 327 H 0.25 -0.06 -0.03 -0.55 8.40 8.02 1oycA1 ALA 327 HA 0.21 0.17 0.05 -0.75 4.34 4.02 1oycA1 ALA 327 HB3 -0.18 0.00 0.01 -0.04 1.41 1.20 1oycA1 LEU 328 H -0.13 -0.01 -0.29 -0.55 8.37 7.39 1oycA1 LEU 328 HA -0.95 0.25 0.72 -0.75 4.35 3.61 1oycA1 LEU 328 HB2 -0.30 -0.03 -0.03 -0.04 1.64 1.24 1oycA1 LEU 328 HB3 -0.45 0.06 0.11 -0.04 1.64 1.32 1oycA1 LEU 328 HG -0.72 -0.14 -0.19 -0.04 1.64 0.56 1oycA1 LEU 328 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1oycA1 LEU 328 HD23 -1.01 0.04 -0.06 -0.04 0.89 -0.18 1oycA1 HIS 329 H 0.07 0.34 -0.66 -0.55 8.41 7.61 1oycA1 HIS 329 HA 0.12 0.23 0.87 -0.75 4.63 5.09 1oycA1 HIS 329 HB2 0.15 0.06 0.22 -0.04 3.26 3.65 1oycA1 HIS 329 HB3 0.11 -0.16 0.17 -0.04 3.20 3.28 1oycA1 HIS 329 HD2 0.05 -0.02 0.04 -0.04 6.97 7.00 1oycA1 HIS 329 HE1 -0.00 -0.07 -0.09 -0.04 7.75 7.54 1oycA1 PRO 330 HA 0.14 0.05 0.31 -0.51 4.44 4.43 1oycA1 PRO 330 HB2 0.07 0.09 0.03 -0.04 2.28 2.44 1oycA1 PRO 330 HB3 0.13 0.10 0.07 -0.04 2.02 2.28 1oycA1 PRO 330 HG2 0.07 -0.00 0.02 -0.04 2.03 2.07 1oycA1 PRO 330 HG3 0.09 0.13 0.02 -0.04 2.03 2.23 1oycA1 PRO 330 HD2 0.17 0.17 -0.02 -0.04 3.68 3.96 1oycA1 PRO 330 HD3 0.27 0.21 -0.16 -0.04 3.65 3.93 1oycA1 GLU 331 H 0.12 0.18 -0.30 -0.55 8.60 8.05 1oycA1 GLU 331 HA 0.05 0.13 0.13 -0.75 4.29 3.85 1oycA1 GLU 331 HB2 0.05 0.02 0.04 -0.04 2.09 2.16 1oycA1 GLU 331 HB3 0.05 0.06 0.06 -0.04 1.99 2.12 1oycA1 GLU 331 HG2 0.11 0.03 -0.13 -0.04 2.34 2.31 1oycA1 GLU 331 HG3 0.08 0.03 -0.02 -0.04 2.34 2.39 1oycA1 VAL 332 H 0.17 0.24 -0.35 -0.55 8.24 7.75 1oycA1 VAL 332 HA 0.07 0.06 0.43 -0.75 4.13 3.94 1oycA1 VAL 332 HB 0.26 0.16 0.17 -0.04 2.12 2.68 1oycA1 VAL 332 HG13 0.19 -0.01 -0.07 -0.04 0.97 1.04 1oycA1 VAL 332 HG23 0.06 -0.01 0.03 -0.04 0.95 0.99 1oycA1 VAL 333 H 0.12 0.45 -0.05 -0.55 8.24 8.21 1oycA1 VAL 333 HA -0.21 -0.01 0.41 -0.75 4.13 3.57 1oycA1 VAL 333 HB 0.06 0.13 0.10 -0.04 2.12 2.37 1oycA1 VAL 333 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.75 1oycA1 VAL 333 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1oycA1 ARG 334 H 0.03 0.54 -0.28 -0.55 8.46 8.19 1oycA1 ARG 334 HA 0.00 -0.00 0.34 -0.75 4.34 3.92 1oycA1 ARG 334 HB2 0.02 0.01 0.06 -0.04 1.90 1.95 1oycA1 ARG 334 HB3 0.03 0.15 0.16 -0.04 1.80 2.10 1oycA1 ARG 334 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.53 1oycA1 ARG 334 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.56 1oycA1 ARG 334 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 1oycA1 ARG 334 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1oycA1 GLU 335 H 0.00 0.33 -0.26 -0.55 8.60 8.12 1oycA1 GLU 335 HA -0.02 0.08 0.43 -0.75 4.29 4.03 1oycA1 GLU 335 HB2 -0.00 0.09 0.14 -0.04 2.09 2.28 1oycA1 GLU 335 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.88 1oycA1 GLU 335 HG2 0.01 0.21 0.12 -0.04 2.34 2.64 1oycA1 GLU 335 HG3 0.01 -0.06 0.03 -0.04 2.34 2.27 1oycA1 GLU 336 H -0.05 0.44 -0.09 -0.55 8.60 8.35 1oycA1 GLU 336 HA -0.08 0.01 0.36 -0.75 4.29 3.83 1oycA1 GLU 336 HB2 -0.22 0.05 0.10 -0.04 2.09 1.98 1oycA1 GLU 336 HB3 -0.15 -0.04 -0.02 -0.04 1.99 1.74 1oycA1 GLU 336 HG2 -0.04 0.26 0.05 -0.04 2.34 2.57 1oycA1 GLU 336 HG3 -0.17 -0.09 -0.08 -0.04 2.34 1.96 1oycA1 VAL 337 H -0.08 0.70 -0.11 -0.55 8.24 8.20 1oycA1 VAL 337 HA -0.07 0.18 0.61 -0.75 4.13 4.10 1oycA1 VAL 337 HB -0.05 -0.03 0.01 -0.04 2.12 2.01 1oycA1 VAL 337 HG13 -0.11 0.01 -0.08 -0.04 0.97 0.75 1oycA1 VAL 337 HG23 -0.03 0.07 -0.05 -0.04 0.95 0.90 1oycA1 LYS 338 H -0.04 0.30 -0.50 -0.55 8.42 7.62 1oycA1 LYS 338 HA -0.02 -0.01 0.55 -0.75 4.32 4.09 1oycA1 LYS 338 HB2 -0.04 0.22 0.16 -0.04 1.87 2.17 1oycA1 LYS 338 HB3 -0.03 -0.10 0.07 -0.04 1.79 1.69 1oycA1 LYS 338 HG2 -0.01 -0.07 0.10 -0.04 1.46 1.43 1oycA1 LYS 338 HG3 -0.02 0.28 0.16 -0.04 1.46 1.85 1oycA1 LYS 338 HD2 -0.02 -0.01 0.10 -0.04 1.69 1.72 1oycA1 LYS 338 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.59 1oycA1 LYS 338 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1oycA1 LYS 338 HE3 -0.01 0.09 -0.12 -0.04 2.99 2.91 1oycA1 ASP 339 H -0.05 0.26 -0.40 -0.55 8.40 7.66 1oycA1 ASP 339 HA -0.03 -0.01 0.54 -0.75 4.63 4.37 1oycA1 ASP 339 HB2 -0.11 -0.02 0.10 -0.04 2.71 2.64 1oycA1 ASP 339 HB3 -0.03 0.14 0.12 -0.04 2.70 2.89 1oycA1 LYS 340 H -0.00 0.07 0.16 -0.55 8.42 8.09 1oycA1 LYS 340 HA -0.01 0.25 0.16 -0.75 4.32 3.97 1oycA1 LYS 340 HB2 -0.01 0.04 0.11 -0.04 1.87 1.96 1oycA1 LYS 340 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 1oycA1 LYS 340 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 1oycA1 LYS 340 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.41 1oycA1 LYS 340 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1oycA1 LYS 340 HD3 -0.01 0.01 0.05 -0.04 1.68 1.68 1oycA1 LYS 340 HE2 -0.01 0.07 0.23 -0.04 2.99 3.24 1oycA1 LYS 340 HE3 -0.01 -0.06 0.10 -0.04 2.99 2.97 1oycA1 ARG 341 H 0.04 0.00 -0.25 -0.55 8.46 7.70 1oycA1 ARG 341 HA -0.01 0.28 0.82 -0.75 4.34 4.68 1oycA1 ARG 341 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 1oycA1 ARG 341 HB3 -0.02 0.03 -0.15 -0.04 1.80 1.63 1oycA1 ARG 341 HG2 0.07 -0.15 -0.05 -0.04 1.67 1.51 1oycA1 ARG 341 HG3 0.12 -0.03 -0.17 -0.04 1.67 1.55 1oycA1 ARG 341 HD2 -0.07 0.35 -0.22 -0.04 3.22 3.24 1oycA1 ARG 341 HD3 -0.05 0.03 -0.13 -0.04 3.22 3.02 1oycA1 THR 342 H 0.01 0.33 -0.16 -0.55 8.28 7.91 1oycA1 THR 342 HA 0.04 0.21 0.77 -0.75 4.39 4.66 1oycA1 THR 342 HB -0.01 0.16 0.11 -0.04 4.32 4.53 1oycA1 THR 342 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.98 1oycA1 LEU 343 H -0.08 0.63 0.45 -0.55 8.37 8.82 1oycA1 LEU 343 HA -0.13 0.24 0.85 -0.75 4.35 4.56 1oycA1 LEU 343 HB2 -0.21 -0.14 0.02 -0.04 1.64 1.27 1oycA1 LEU 343 HB3 -0.20 0.08 0.03 -0.04 1.64 1.51 1oycA1 LEU 343 HG -0.13 0.13 -0.20 -0.04 1.64 1.40 1oycA1 LEU 343 HD13 -0.13 -0.02 -0.26 -0.04 0.93 0.48 1oycA1 LEU 343 HD23 -0.24 -0.01 -0.14 -0.04 0.89 0.47 1oycA1 ILE 344 H -0.15 0.78 0.34 -0.55 8.25 8.67 1oycA1 ILE 344 HA -0.24 0.21 1.06 -0.75 4.18 4.46 1oycA1 ILE 344 HB -0.25 0.03 0.12 -0.04 1.89 1.74 1oycA1 ILE 344 HG12 -0.23 0.11 -0.17 -0.04 1.49 1.16 1oycA1 ILE 344 HG13 -0.34 -0.06 -0.07 -0.04 1.21 0.70 1oycA1 ILE 344 HG23 -0.70 -0.02 -0.10 -0.04 0.93 0.06 1oycA1 ILE 344 HD13 -0.62 0.02 -0.17 -0.04 0.88 0.07 1oycA1 GLY 345 H -0.06 0.68 0.39 -0.55 8.43 8.90 1oycA1 GLY 345 HA2 -0.00 0.36 0.78 -0.51 4.01 4.64 1oycA1 GLY 345 HA3 0.04 -0.06 0.19 -0.51 4.01 3.67 1oycA1 TYR 346 H 0.27 0.69 0.24 -0.55 8.29 8.94 1oycA1 TYR 346 HA 0.16 -0.09 0.85 -0.75 4.56 4.73 1oycA1 TYR 346 HB2 0.23 0.19 0.14 -0.04 3.06 3.57 1oycA1 TYR 346 HB3 0.11 -0.12 -0.06 -0.04 2.98 2.87 1oycA1 TYR 346 HD2 0.11 -0.06 -0.05 -0.04 7.15 7.11 1oycA1 TYR 346 HE2 0.03 0.04 -0.28 -0.04 6.85 6.61 1oycA1 GLY 347 H 0.16 -0.05 0.09 -0.55 8.43 8.08 1oycA1 GLY 347 HA2 0.11 0.38 0.78 -0.51 4.01 4.77 1oycA1 GLY 347 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1oycA1 ARG 348 H -0.10 0.08 0.16 -0.55 8.46 8.05 1oycA1 ARG 348 HA -0.41 0.16 0.21 -0.75 4.34 3.55 1oycA1 ARG 348 HB2 -0.23 -0.11 0.17 -0.04 1.90 1.69 1oycA1 ARG 348 HB3 -0.95 0.07 0.05 -0.04 1.80 0.92 1oycA1 ARG 348 HG2 -0.72 0.09 0.05 -0.04 1.67 1.06 1oycA1 ARG 348 HG3 -0.42 -0.06 0.11 -0.04 1.67 1.26 1oycA1 ARG 348 HD2 -0.45 -0.03 0.05 -0.04 3.22 2.75 1oycA1 ARG 348 HD3 -0.26 0.16 0.05 -0.04 3.22 3.12 1oycA1 PHE 349 H 0.18 -0.08 -0.41 -0.55 8.34 7.48 1oycA1 PHE 349 HA 0.05 0.16 0.39 -0.75 4.62 4.46 1oycA1 PHE 349 HB2 -0.01 -0.12 -0.01 -0.04 3.15 2.97 1oycA1 PHE 349 HB3 -0.12 0.12 0.03 -0.04 3.06 3.04 1oycA1 PHE 349 HD2 0.03 -0.04 -0.04 -0.04 7.28 7.19 1oycA1 PHE 349 HE2 0.07 0.05 -0.08 -0.04 7.38 7.37 1oycA1 PHE 349 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 1oycA1 PHE 350 H 0.19 0.47 -0.31 -0.55 8.34 8.14 1oycA1 PHE 350 HA 0.01 0.18 0.66 -0.75 4.62 4.72 1oycA1 PHE 350 HB2 0.07 0.14 0.14 -0.04 3.15 3.46 1oycA1 PHE 350 HB3 0.00 0.03 0.03 -0.04 3.06 3.08 1oycA1 PHE 350 HD2 0.06 0.09 0.12 -0.04 7.28 7.51 1oycA1 PHE 350 HE2 0.07 0.07 -0.06 -0.04 7.38 7.42 1oycA1 PHE 350 HZ 0.06 0.00 0.00 -0.04 7.32 7.34 1oycA1 ILE 351 H 0.02 0.17 -0.19 -0.55 8.25 7.71 1oycA1 ILE 351 HA 0.11 0.09 0.48 -0.75 4.18 4.10 1oycA1 ILE 351 HB -0.15 0.23 0.19 -0.04 1.89 2.11 1oycA1 ILE 351 HG12 0.02 0.07 0.02 -0.04 1.49 1.56 1oycA1 ILE 351 HG13 -0.08 -0.02 -0.03 -0.04 1.21 1.05 1oycA1 ILE 351 HG23 0.11 -0.00 -0.14 -0.04 0.93 0.86 1oycA1 ILE 351 HD13 -0.63 -0.04 -0.02 -0.04 0.88 0.15 1oycA1 SER 352 H -0.24 0.18 -0.18 -0.55 8.46 7.68 1oycA1 SER 352 HA -1.99 0.13 0.48 -0.75 4.49 2.36 1oycA1 SER 352 HB2 -0.16 0.11 -0.15 -0.04 3.95 3.71 1oycA1 SER 352 HB3 -0.36 -0.19 -0.10 -0.04 3.93 3.25 1oycA1 ASN 353 H -0.04 0.26 -0.49 -0.55 8.53 7.71 1oycA1 ASN 353 HD21 0.30 -0.47 0.03 -0.04 7.03 6.85 1oycA1 ASN 353 HD22 0.27 0.06 -0.06 -0.04 7.74 7.96 1oycA1 ASN 353 HA 0.08 0.26 0.88 -0.75 4.76 5.23 1oycA1 ASN 353 HB2 -0.07 0.13 0.16 -0.04 2.88 3.05 1oycA1 ASN 353 HB3 -0.02 -0.12 -0.12 -0.04 2.79 2.49 1oycA1 PRO 354 HA 0.15 0.17 0.32 -0.51 4.44 4.57 1oycA1 PRO 354 HB2 0.06 0.06 -0.12 -0.04 2.28 2.24 1oycA1 PRO 354 HB3 0.06 0.09 -0.06 -0.04 2.02 2.06 1oycA1 PRO 354 HG2 0.08 -0.17 -0.20 -0.04 2.03 1.70 1oycA1 PRO 354 HG3 0.09 0.21 -0.24 -0.04 2.03 2.05 1oycA1 PRO 354 HD2 0.12 0.25 -0.10 -0.04 3.68 3.91 1oycA1 PRO 354 HD3 0.11 0.22 -0.31 -0.04 3.65 3.63 1oycA1 ASP 355 H 0.06 0.12 -0.45 -0.55 8.40 7.58 1oycA1 ASP 355 HA 0.06 0.21 0.83 -0.75 4.63 4.98 1oycA1 ASP 355 HB2 0.03 -0.03 0.16 -0.04 2.71 2.83 1oycA1 ASP 355 HB3 0.05 0.10 -0.02 -0.04 2.70 2.79 1oycA1 LEU 356 H -0.14 0.57 -0.34 -0.55 8.37 7.91 1oycA1 LEU 356 HA -0.23 0.02 0.42 -0.75 4.35 3.81 1oycA1 LEU 356 HB2 -0.79 0.27 0.10 -0.04 1.64 1.18 1oycA1 LEU 356 HB3 -1.31 0.03 0.03 -0.04 1.64 0.35 1oycA1 LEU 356 HG -0.63 -0.03 -0.18 -0.04 1.64 0.75 1oycA1 LEU 356 HD13 -0.29 0.01 -0.02 -0.04 0.93 0.58 1oycA1 LEU 356 HD23 -0.74 -0.01 -0.23 -0.04 0.89 -0.12 1oycA1 VAL 357 H -0.05 0.20 -0.25 -0.55 8.24 7.58 1oycA1 VAL 357 HA -0.06 0.05 0.09 -0.75 4.13 3.46 1oycA1 VAL 357 HB -0.04 -0.00 0.09 -0.04 2.12 2.13 1oycA1 VAL 357 HG13 -0.25 0.02 -0.10 -0.04 0.97 0.60 1oycA1 VAL 357 HG23 0.15 0.03 0.01 -0.04 0.95 1.10 1oycA1 ASP 358 H -0.03 0.13 -0.16 -0.55 8.40 7.79 1oycA1 ASP 358 HA -0.09 0.10 0.43 -0.75 4.63 4.32 1oycA1 ASP 358 HB2 -0.05 0.04 0.03 -0.04 2.71 2.69 1oycA1 ASP 358 HB3 -0.07 -0.01 0.05 -0.04 2.70 2.63 1oycA1 ARG 359 H -0.10 0.40 -0.32 -0.55 8.46 7.88 1oycA1 ARG 359 HA -0.19 0.01 0.50 -0.75 4.34 3.90 1oycA1 ARG 359 HB2 -0.14 0.08 0.10 -0.04 1.90 1.90 1oycA1 ARG 359 HB3 -0.16 0.14 -0.02 -0.04 1.80 1.72 1oycA1 ARG 359 HG2 -0.16 -0.10 0.00 -0.04 1.67 1.37 1oycA1 ARG 359 HG3 -0.06 0.22 0.04 -0.04 1.67 1.82 1oycA1 ARG 359 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.03 1oycA1 ARG 359 HD3 -0.08 0.51 0.06 -0.04 3.22 3.67 1oycA1 LEU 360 H -0.10 0.59 -0.15 -0.55 8.37 8.16 1oycA1 LEU 360 HA -0.06 0.08 0.50 -0.75 4.35 4.12 1oycA1 LEU 360 HB2 -0.06 0.20 0.11 -0.04 1.64 1.86 1oycA1 LEU 360 HB3 0.15 -0.01 -0.09 -0.04 1.64 1.66 1oycA1 LEU 360 HG -0.08 -0.03 -0.05 -0.04 1.64 1.43 1oycA1 LEU 360 HD13 -0.26 -0.01 -0.04 -0.04 0.93 0.58 1oycA1 LEU 360 HD23 -0.71 -0.01 -0.14 -0.04 0.89 -0.01 1oycA1 GLU 361 H -0.02 0.53 -0.09 -0.55 8.60 8.48 1oycA1 GLU 361 HA -0.41 -0.04 0.31 -0.75 4.29 3.39 1oycA1 GLU 361 HB2 -0.68 0.12 0.12 -0.04 2.09 1.61 1oycA1 GLU 361 HB3 -0.30 0.07 0.20 -0.04 1.99 1.91 1oycA1 GLU 361 HG2 -0.43 -0.04 -0.13 -0.04 2.34 1.69 1oycA1 GLU 361 HG3 -1.23 -0.00 0.06 -0.04 2.34 1.12 1oycA1 LYS 362 H -0.17 0.49 -0.19 -0.55 8.42 7.99 1oycA1 LYS 362 HA -0.15 0.10 0.52 -0.75 4.32 4.04 1oycA1 LYS 362 HB2 -0.17 0.11 0.09 -0.04 1.87 1.86 1oycA1 LYS 362 HB3 -0.15 -0.03 0.09 -0.04 1.79 1.66 1oycA1 LYS 362 HG2 -0.13 -0.01 -0.03 -0.04 1.46 1.25 1oycA1 LYS 362 HG3 -0.17 -0.02 -0.02 -0.04 1.46 1.21 1oycA1 LYS 362 HD2 -0.13 0.03 -0.00 -0.04 1.69 1.55 1oycA1 LYS 362 HD3 -0.10 -0.03 -0.00 -0.04 1.68 1.50 1oycA1 LYS 362 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.86 1oycA1 LYS 362 HE3 -0.11 0.02 0.01 -0.04 2.99 2.87 1oycA1 GLY 363 H -0.11 0.28 -0.45 -0.55 8.43 7.59 1oycA1 GLY 363 HA2 -0.11 0.01 -0.03 -0.51 4.01 3.38 1oycA1 GLY 363 HA3 -0.12 -0.05 0.23 -0.51 4.01 3.56 1oycA1 LEU 364 H -0.20 0.47 0.07 -0.55 8.37 8.16 1oycA1 LEU 364 HA -0.31 0.10 0.25 -0.75 4.35 3.63 1oycA1 LEU 364 HB2 -0.40 -0.06 0.10 -0.04 1.64 1.24 1oycA1 LEU 364 HB3 -0.94 0.01 0.06 -0.04 1.64 0.74 1oycA1 LEU 364 HG -0.30 -0.03 -0.12 -0.04 1.64 1.15 1oycA1 LEU 364 HD13 -0.59 -0.03 -0.07 -0.04 0.93 0.19 1oycA1 LEU 364 HD23 -0.43 0.02 -0.12 -0.04 0.89 0.31 1oycA1 PRO 365 HA -0.09 0.05 0.62 -0.51 4.44 4.51 1oycA1 PRO 365 HB2 -0.91 0.01 -0.06 -0.04 2.28 1.28 1oycA1 PRO 365 HB3 -0.23 0.09 0.13 -0.04 2.02 1.97 1oycA1 PRO 365 HG2 -0.60 -0.03 -0.02 -0.04 2.03 1.33 1oycA1 PRO 365 HG3 -0.30 0.09 0.03 -0.04 2.03 1.80 1oycA1 PRO 365 HD2 -0.36 0.03 0.22 -0.04 3.68 3.52 1oycA1 PRO 365 HD3 -0.18 0.17 0.16 -0.04 3.65 3.76 1oycA1 LEU 366 H 0.01 0.15 0.17 -0.55 8.37 8.16 1oycA1 LEU 366 HA 0.06 0.14 0.67 -0.75 4.35 4.46 1oycA1 LEU 366 HB2 0.01 -0.01 0.07 -0.04 1.64 1.68 1oycA1 LEU 366 HB3 -0.04 -0.02 -0.11 -0.04 1.64 1.43 1oycA1 LEU 366 HG -0.06 -0.01 -0.05 -0.04 1.64 1.48 1oycA1 LEU 366 HD13 -0.08 0.06 -0.20 -0.04 0.93 0.67 1oycA1 LEU 366 HD23 -0.74 -0.03 -0.10 -0.04 0.89 -0.01 1oycA1 ASN 367 H 0.30 0.15 0.09 -0.55 8.53 8.52 1oycA1 ASN 367 HD21 0.27 0.30 0.09 -0.04 7.03 7.66 1oycA1 ASN 367 HD22 0.37 0.41 0.19 -0.04 7.74 8.68 1oycA1 ASN 367 HA 0.64 0.17 0.31 -0.75 4.76 5.12 1oycA1 ASN 367 HB2 0.32 -0.01 0.00 -0.04 2.88 3.15 1oycA1 ASN 367 HB3 0.55 0.13 0.04 -0.04 2.79 3.48 1oycA1 LYS 368 H 0.14 0.78 0.27 -0.55 8.42 9.06 1oycA1 LYS 368 HA 0.11 -0.07 0.37 -0.75 4.32 3.98 1oycA1 LYS 368 HB2 -0.06 0.03 -0.20 -0.04 1.87 1.60 1oycA1 LYS 368 HB3 -0.16 -0.09 -0.00 -0.04 1.79 1.50 1oycA1 LYS 368 HG2 -0.01 -0.16 -0.21 -0.04 1.46 1.04 1oycA1 LYS 368 HG3 -0.06 0.27 -0.33 -0.04 1.46 1.30 1oycA1 LYS 368 HD2 -0.14 0.05 -0.07 -0.04 1.69 1.49 1oycA1 LYS 368 HD3 -0.11 -0.09 -0.04 -0.04 1.68 1.40 1oycA1 LYS 368 HE2 -0.10 0.15 -0.05 -0.04 2.99 2.94 1oycA1 LYS 368 HE3 -0.10 -0.05 -0.01 -0.04 2.99 2.80 1oycA1 TYR 369 H -0.51 0.02 0.13 -0.55 8.29 7.38 1oycA1 TYR 369 HA 0.08 0.27 0.71 -0.75 4.56 4.87 1oycA1 TYR 369 HB2 0.13 0.04 -0.02 -0.04 3.06 3.17 1oycA1 TYR 369 HB3 -0.31 0.07 -0.03 -0.04 2.98 2.67 1oycA1 TYR 369 HD2 -0.66 0.00 -0.35 -0.04 7.15 6.10 1oycA1 TYR 369 HE2 -0.10 -0.05 -0.03 -0.04 6.85 6.64 1oycA1 ASP 370 H 0.38 0.28 0.07 -0.55 8.40 8.59 1oycA1 ASP 370 HA -0.02 0.11 0.76 -0.75 4.63 4.72 1oycA1 ASP 370 HB2 0.02 0.15 -0.02 -0.04 2.71 2.81 1oycA1 ASP 370 HB3 0.07 0.06 0.14 -0.04 2.70 2.93 1oycA1 ARG 371 H -0.12 0.25 0.14 -0.55 8.46 8.18 1oycA1 ARG 371 HA -1.59 0.13 0.04 -0.75 4.34 2.17 1oycA1 ARG 371 HB2 -0.49 0.03 0.09 -0.04 1.90 1.49 1oycA1 ARG 371 HB3 -0.11 0.02 0.05 -0.04 1.80 1.72 1oycA1 ARG 371 HG2 -0.10 0.02 -0.07 -0.04 1.67 1.48 1oycA1 ARG 371 HG3 -0.02 0.01 0.01 -0.04 1.67 1.62 1oycA1 ARG 371 HD2 -0.08 -0.04 0.05 -0.04 3.22 3.12 1oycA1 ARG 371 HD3 -0.03 0.02 0.02 -0.04 3.22 3.18 1oycA1 ASP 372 H -0.13 0.03 -0.29 -0.55 8.40 7.46 1oycA1 ASP 372 HA -0.09 0.13 0.17 -0.75 4.63 4.08 1oycA1 ASP 372 HB2 -0.03 0.01 -0.03 -0.04 2.71 2.63 1oycA1 ASP 372 HB3 -0.01 0.05 0.05 -0.04 2.70 2.74 1oycA1 THR 373 H -0.06 0.21 -0.30 -0.55 8.28 7.59 1oycA1 THR 373 HA 0.04 0.17 0.65 -0.75 4.39 4.50 1oycA1 THR 373 HB -0.03 0.18 0.07 -0.04 4.32 4.50 1oycA1 THR 373 HG23 -0.03 -0.05 -0.23 -0.04 1.22 0.87 1oycA1 PHE 374 H -0.01 0.27 -0.31 -0.55 8.34 7.73 1oycA1 PHE 374 HA 0.05 0.06 0.40 -0.75 4.62 4.38 1oycA1 PHE 374 HB2 -0.22 0.01 0.07 -0.04 3.15 2.97 1oycA1 PHE 374 HB3 -0.24 -0.02 -0.05 -0.04 3.06 2.71 1oycA1 PHE 374 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.23 1oycA1 PHE 374 HE2 -0.24 -0.02 -0.06 -0.04 7.38 7.01 1oycA1 PHE 374 HZ -1.19 -0.09 -0.06 -0.04 7.32 5.93 1oycA1 TYR 375 H 0.19 0.11 -0.46 -0.55 8.29 7.58 1oycA1 TYR 375 HA 0.07 0.32 0.75 -0.75 4.56 4.95 1oycA1 TYR 375 HB2 0.09 -0.04 0.08 -0.04 3.06 3.16 1oycA1 TYR 375 HB3 0.07 -0.04 -0.10 -0.04 2.98 2.87 1oycA1 TYR 375 HD2 0.09 0.28 -0.23 -0.04 7.15 7.24 1oycA1 TYR 375 HE2 0.03 0.15 -0.08 -0.04 6.85 6.91 1oycA1 GLN 376 H 0.08 0.57 0.10 -0.55 8.47 8.67 1oycA1 GLN 376 HE21 0.05 -0.06 0.02 -0.04 6.97 6.93 1oycA1 GLN 376 HE22 0.05 0.06 0.04 -0.04 7.69 7.80 1oycA1 GLN 376 HA 0.09 0.05 0.67 -0.75 4.36 4.42 1oycA1 GLN 376 HB2 0.05 0.11 -0.21 -0.04 2.15 2.06 1oycA1 GLN 376 HB3 0.03 -0.08 -0.23 -0.04 2.02 1.70 1oycA1 GLN 376 HG2 0.07 0.23 0.03 -0.04 2.40 2.69 1oycA1 GLN 376 HG3 0.05 -0.07 -0.06 -0.04 2.39 2.27 1oycA1 MET 377 H 0.08 0.15 -0.01 -0.55 8.47 8.14 1oycA1 MET 377 HA 0.17 0.19 0.78 -0.75 4.52 4.91 1oycA1 MET 377 HB2 0.09 0.07 0.07 -0.04 2.15 2.34 1oycA1 MET 377 HB3 0.11 -0.05 0.22 -0.04 2.03 2.27 1oycA1 MET 377 HG2 0.10 -0.04 0.06 -0.04 2.63 2.71 1oycA1 MET 377 HG3 0.24 -0.04 0.07 -0.04 2.56 2.79 1oycA1 MET 377 HE3 0.05 0.04 -0.08 -0.04 2.10 2.06 1oycA1 SER 378 H -0.06 0.60 -0.28 -0.55 8.46 8.16 1oycA1 SER 378 HA -0.13 0.06 0.34 -0.75 4.49 4.00 1oycA1 SER 378 HB2 -0.10 -0.23 0.12 -0.04 3.95 3.69 1oycA1 SER 378 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 1oycA1 ALA 379 H -0.88 0.14 0.09 -0.55 8.40 7.20 1oycA1 ALA 379 HA -0.94 0.15 0.68 -0.75 4.34 3.48 1oycA1 ALA 379 HB3 -0.75 0.02 0.04 -0.04 1.41 0.67 1oycA1 HIS 380 H -0.17 0.04 0.03 -0.55 8.41 7.77 1oycA1 HIS 380 HA -0.14 0.01 0.53 -0.75 4.63 4.28 1oycA1 HIS 380 HB2 -0.10 0.02 0.09 -0.04 3.26 3.23 1oycA1 HIS 380 HB3 -0.11 -0.00 0.04 -0.04 3.20 3.08 1oycA1 HIS 380 HD2 -0.05 -0.00 -0.16 -0.04 6.97 6.71 1oycA1 HIS 380 HE1 -0.07 0.06 -0.05 -0.04 7.75 7.65 1oycA1 GLY 381 H -0.46 0.11 0.14 -0.55 8.43 7.67 1oycA1 GLY 381 HA2 -0.52 0.02 0.20 -0.51 4.01 3.20 1oycA1 GLY 381 HA3 -0.24 0.08 0.45 -0.51 4.01 3.80 1oycA1 TYR 382 H -0.02 0.17 -0.06 -0.55 8.29 7.83 1oycA1 TYR 382 HA 0.09 0.24 0.87 -0.75 4.56 5.01 1oycA1 TYR 382 HB2 -0.15 0.18 -0.28 -0.04 3.06 2.77 1oycA1 TYR 382 HB3 -0.23 -0.15 0.16 -0.04 2.98 2.72 1oycA1 TYR 382 HD2 -0.23 0.00 0.04 -0.04 7.15 6.93 1oycA1 TYR 382 HE2 -0.46 -0.10 -0.12 -0.04 6.85 6.13 1oycA1 ILE 383 H -0.01 0.52 0.28 -0.55 8.25 8.49 1oycA1 ILE 383 HA 0.05 0.39 1.12 -0.75 4.18 4.99 1oycA1 ILE 383 HB 0.00 0.03 0.14 -0.04 1.89 2.01 1oycA1 ILE 383 HG12 -0.14 -0.02 0.08 -0.04 1.49 1.37 1oycA1 ILE 383 HG13 -0.04 0.02 -0.17 -0.04 1.21 0.98 1oycA1 ILE 383 HG23 -0.12 0.00 -0.07 -0.04 0.93 0.71 1oycA1 ILE 383 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1oycA1 ASP 384 H -0.01 -0.01 -0.11 -0.55 8.40 7.72 1oycA1 ASP 384 HA 0.01 0.32 0.88 -0.75 4.63 5.09 1oycA1 ASP 384 HB2 -0.00 0.06 0.07 -0.04 2.71 2.79 1oycA1 ASP 384 HB3 -0.03 -0.05 -0.18 -0.04 2.70 2.40 1oycA1 TYR 385 H 0.24 0.12 -0.34 -0.55 8.29 7.75 1oycA1 TYR 385 HA 0.15 0.07 0.56 -0.75 4.56 4.59 1oycA1 TYR 385 HB2 0.10 0.01 -0.05 -0.04 3.06 3.08 1oycA1 TYR 385 HB3 0.16 0.30 0.03 -0.04 2.98 3.42 1oycA1 TYR 385 HD2 0.19 0.09 -0.07 -0.04 7.15 7.32 1oycA1 TYR 385 HE2 0.13 0.20 -0.11 -0.04 6.85 7.02 1oycA1 PRO 386 HA -0.03 0.05 0.59 -0.51 4.44 4.54 1oycA1 PRO 386 HB2 -0.32 -0.05 -0.13 -0.04 2.28 1.75 1oycA1 PRO 386 HB3 -0.26 0.04 -0.06 -0.04 2.02 1.70 1oycA1 PRO 386 HG2 -0.76 0.02 -0.02 -0.04 2.03 1.23 1oycA1 PRO 386 HG3 -1.22 0.05 -0.02 -0.04 2.03 0.80 1oycA1 PRO 386 HD2 0.28 0.13 0.21 -0.04 3.68 4.27 1oycA1 PRO 386 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 1oycA1 THR 387 H -0.02 0.08 0.13 -0.55 8.28 7.91 1oycA1 THR 387 HA 0.08 0.13 0.58 -0.75 4.39 4.42 1oycA1 THR 387 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 1oycA1 THR 387 HG23 0.03 0.05 0.02 -0.04 1.22 1.28 1oycA1 TYR 388 H 0.19 0.20 0.09 -0.55 8.29 8.22 1oycA1 TYR 388 HA 0.16 0.17 0.40 -0.75 4.56 4.53 1oycA1 TYR 388 HB2 0.02 0.09 0.11 -0.04 3.06 3.23 1oycA1 TYR 388 HB3 0.01 -0.08 0.10 -0.04 2.98 2.97 1oycA1 TYR 388 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 1oycA1 TYR 388 HE2 -0.11 0.03 -0.06 -0.04 6.85 6.67 1oycA1 GLU 389 H 0.06 0.11 -0.17 -0.55 8.60 8.06 1oycA1 GLU 389 HA -0.13 0.10 0.32 -0.75 4.29 3.83 1oycA1 GLU 389 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.05 1oycA1 GLU 389 HB3 -0.04 0.07 0.03 -0.04 1.99 2.01 1oycA1 GLU 389 HG2 0.07 -0.06 0.06 -0.04 2.34 2.36 1oycA1 GLU 389 HG3 0.02 0.07 0.03 -0.04 2.34 2.42 1oycA1 GLU 390 H -0.09 0.06 -0.29 -0.55 8.60 7.74 1oycA1 GLU 390 HA -0.14 0.05 0.28 -0.75 4.29 3.73 1oycA1 GLU 390 HB2 -0.17 0.05 0.06 -0.04 2.09 2.00 1oycA1 GLU 390 HB3 -0.17 0.07 0.02 -0.04 1.99 1.87 1oycA1 GLU 390 HG2 -0.07 0.05 0.03 -0.04 2.34 2.31 1oycA1 GLU 390 HG3 -0.06 -0.11 0.06 -0.04 2.34 2.20 1oycA1 ALA 391 H -0.25 0.51 -0.37 -0.55 8.40 7.74 1oycA1 ALA 391 HA -1.06 0.05 0.43 -0.75 4.34 3.01 1oycA1 ALA 391 HB3 -0.35 0.05 -0.01 -0.04 1.41 1.06 1oycA1 LEU 392 H -0.27 0.51 -0.24 -0.55 8.37 7.82 1oycA1 LEU 392 HA -0.13 0.13 0.59 -0.75 4.35 4.19 1oycA1 LEU 392 HB2 -0.21 0.18 0.18 -0.04 1.64 1.75 1oycA1 LEU 392 HB3 -0.12 -0.10 -0.08 -0.04 1.64 1.30 1oycA1 LEU 392 HG -0.73 0.13 -0.10 -0.04 1.64 0.90 1oycA1 LEU 392 HD13 -0.19 -0.04 -0.09 -0.04 0.93 0.57 1oycA1 LEU 392 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.65 1oycA1 LYS 393 H -0.16 0.53 0.07 -0.55 8.42 8.31 1oycA1 LYS 393 HA -0.07 0.08 0.42 -0.75 4.32 3.99 1oycA1 LYS 393 HB2 -0.12 0.04 0.13 -0.04 1.87 1.88 1oycA1 LYS 393 HB3 -0.07 -0.03 0.06 -0.04 1.79 1.71 1oycA1 LYS 393 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.35 1oycA1 LYS 393 HG3 -0.09 0.24 -0.01 -0.04 1.46 1.55 1oycA1 LYS 393 HD2 -0.07 -0.02 -0.06 -0.04 1.69 1.50 1oycA1 LYS 393 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 1oycA1 LYS 393 HE2 -0.05 -0.08 -0.15 -0.04 2.99 2.67 1oycA1 LYS 393 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.83 1oycA1 LEU 394 H -0.23 0.56 -0.17 -0.55 8.37 7.98 1oycA1 LEU 394 HA -0.08 -0.00 0.54 -0.75 4.35 4.06 1oycA1 LEU 394 HB2 -0.63 0.02 0.12 -0.04 1.64 1.12 1oycA1 LEU 394 HB3 -0.21 -0.03 -0.03 -0.04 1.64 1.32 1oycA1 LEU 394 HG -0.42 -0.01 -0.04 -0.04 1.64 1.13 1oycA1 LEU 394 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1oycA1 LEU 394 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.70 1oycA1 GLY 395 H -0.11 0.14 -0.76 -0.55 8.43 7.15 1oycA1 GLY 395 HA2 -0.00 0.10 0.47 -0.51 4.01 4.06 1oycA1 GLY 395 HA3 0.02 -0.04 0.18 -0.51 4.01 3.67 1oycA1 TRP 396 H -0.01 0.59 0.16 -0.55 7.97 8.16 1oycA1 TRP 396 HE1 -0.07 -0.05 -0.06 -0.04 10.20 9.99 1oycA1 TRP 396 HA -0.19 0.02 0.06 -0.75 4.62 3.76 1oycA1 TRP 396 HB2 -0.64 0.11 0.07 -0.04 3.23 2.73 1oycA1 TRP 396 HB3 -0.86 -0.12 0.12 -0.04 3.23 2.32 1oycA1 TRP 396 HD1 -0.13 0.06 -0.35 -0.04 7.22 6.77 1oycA1 TRP 396 HE3 -0.36 -0.07 -0.19 -0.04 7.59 6.94 1oycA1 TRP 396 HZ2 -0.02 -0.07 -0.00 -0.04 7.44 7.30 1oycA1 TRP 396 HZ3 0.17 -0.02 0.01 -0.04 7.13 7.25 1oycA1 TRP 396 HH2 0.10 -0.05 0.04 -0.04 7.19 7.25 1oycA1 ASP 397 H 0.05 0.72 -0.35 -0.55 8.40 8.27 1oycA1 ASP 397 HA 0.05 -0.49 0.13 -0.75 4.63 3.57 1oycA1 ASP 397 HB2 0.04 0.12 0.38 -0.04 2.71 3.20 1oycA1 ASP 397 HB3 0.06 -0.05 0.23 -0.04 2.70 2.90 1oycA1 LYS 398 H 0.05 0.07 -0.14 -0.55 8.42 7.85 1oycA1 LYS 398 HA 0.06 -0.03 0.18 -0.75 4.32 3.78 1oycA1 LYS 398 HB2 0.20 0.41 0.02 -0.04 1.87 2.46 1oycA1 LYS 398 HB3 0.09 -0.01 -0.02 -0.04 1.79 1.80 1oycA1 LYS 398 HG2 0.09 -0.02 -0.14 -0.04 1.46 1.35 1oycA1 LYS 398 HG3 0.13 0.05 -0.08 -0.04 1.46 1.51 1oycA1 LYS 398 HD2 0.05 -0.07 0.03 -0.04 1.69 1.65 1oycA1 LYS 398 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 1oycA1 LYS 398 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1oycA1 LYS 398 HE3 0.07 0.06 -0.05 -0.04 2.99 3.02 1oycA1 LYS 399 H 0.02 0.05 0.03 -0.55 8.42 7.97 1oycA1 LYS 399 HA -0.02 0.44 0.61 -0.75 4.32 4.60 1oycA1 LYS 399 HB2 0.01 0.04 -0.10 -0.04 1.87 1.77 1oycA1 LYS 399 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1oycA1 LYS 399 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 1oycA1 LYS 399 HG3 -0.01 0.17 0.02 -0.04 1.46 1.60 1oycA1 LYS 399 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1oycA1 LYS 399 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 1oycA1 LYS 399 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.92 1oycA1 LYS 399 HE3 -0.01 0.10 -0.00 -0.04 2.99 3.04