============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 11 1.000 77.113 35.899 -13.727 -99.200 -91.000 PHE 22 1.000 74.851 38.586 -9.329 -99.200 -91.000 PHE 35 1.000 74.878 34.456 5.171 -99.200 -91.000 HIS 94 0.900 82.212 16.251 12.940 -99.200 -91.000 PHE 96 1.000 85.075 7.905 7.586 -99.200 -91.000 PHE 109 1.000 82.871 19.052 8.751 -99.200 -91.000 TYR 116 0.840 85.554 22.530 -1.073 -99.200 -91.000 PHE 124 1.000 87.911 15.150 19.056 -99.200 -91.000 TYR 132 0.840 84.859 15.857 24.087 -99.200 -91.000 TYR 164 0.840 70.864 37.585 22.215 -99.200 -91.000 PHE 168 1.000 79.786 31.597 20.090 -99.200 -91.000 PHE 185 1.000 71.128 23.961 26.398 -99.200 -91.000 HIS 210 0.900 60.554 11.546 25.565 -99.200 -91.000 HIS 224 0.900 45.188 -1.019 23.523 -99.200 -91.000 PHE 241 1.000 60.013 8.526 5.041 -99.200 -91.000 PHE 245 1.000 61.124 21.187 0.668 -99.200 -91.000 TYR 254 0.840 45.738 8.968 10.229 -99.200 -91.000 PHE 262 1.000 53.179 3.421 17.720 -99.200 -91.000 PHE 266 1.000 42.339 6.478 19.334 -99.200 -91.000 PHE 270 1.000 38.769 13.192 19.907 -99.200 -91.000 PHE 293 1.000 38.348 40.469 28.923 -99.200 -91.000 PHE 296 1.000 48.748 37.107 27.449 -99.200 -91.000 TRP 303 1.040 52.471 31.599 25.616 -99.200 -91.000 TRP6 303 1.020 53.055 33.718 26.485 -99.200 -91.000 TYR 310 0.840 63.069 35.696 29.442 -99.200 -91.000 TYR 311 0.840 57.188 39.452 29.488 -99.200 -91.000 PHE 328 1.000 45.103 11.639 21.821 -99.200 -91.000 TYR 335 0.840 35.713 8.840 25.328 -99.200 -91.000 TYR 336 0.840 41.466 3.563 23.904 -99.200 -91.000 PHE 348 1.000 54.623 4.063 26.919 -99.200 -91.000 PHE 360 1.000 60.249 21.436 31.228 -99.200 -91.000 PHE 395 1.000 55.366 8.371 4.908 -99.200 -91.000 TYR 410 0.840 42.196 15.860 11.211 -99.200 -91.000 PHE 417 1.000 44.541 24.032 17.814 -99.200 -91.000 PHE 434 1.000 31.467 26.969 22.179 -99.200 -91.000 TYR 445 0.840 37.053 34.733 12.648 -99.200 -91.000 TYR 466 0.840 34.080 41.344 23.076 -99.200 -91.000 PHE 478 1.000 61.777 38.103 25.492 -99.200 -91.000 PHE 480 1.000 51.340 42.297 22.325 -99.200 -91.000 TYR 491 0.840 45.899 43.895 21.999 -99.200 -91.000 HIS 492 0.900 38.678 42.696 24.844 -99.200 -91.000 PHE 493 1.000 42.181 33.479 22.231 -99.200 -91.000 HIS 500 0.900 60.237 34.390 14.706 -99.200 -91.000 HIS 511 0.900 68.065 19.138 11.214 -99.200 -91.000 TYR 531 0.840 46.018 28.275 7.201 -99.200 -91.000 HIS 536 0.900 40.069 21.093 -0.591 -99.200 -91.000 HIS 543 0.900 30.943 24.597 17.708 -99.200 -91.000 TYR 552 0.840 34.293 17.763 25.817 -99.200 -91.000 TYR 555 0.840 35.085 9.564 31.108 -99.200 -91.000 PHE 556 1.000 36.583 14.063 29.584 -99.200 -91.000 HIS 565 0.900 37.262 24.423 36.285 -99.200 -91.000 HIS 569 0.900 39.888 23.289 32.385 -99.200 -91.000 PHE 570 1.000 49.660 21.837 35.056 -99.200 -91.000 TYR 572 0.840 51.530 25.920 32.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4aA1 MET 1 HA -0.01 -0.07 0.16 -0.75 4.52 3.85 1c4aA1 MET 1 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.08 1c4aA1 MET 1 HB3 0.00 -0.02 -0.01 -0.04 2.03 1.96 1c4aA1 MET 1 HG2 0.01 -0.02 -0.17 -0.04 2.63 2.41 1c4aA1 MET 1 HG3 0.00 0.09 -0.17 -0.04 2.56 2.44 1c4aA1 MET 1 HE3 0.02 0.01 -0.07 -0.04 2.10 2.02 1c4aA1 LYS 2 H -0.03 0.58 0.27 -0.55 8.42 8.68 1c4aA1 LYS 2 HA -0.03 0.10 0.86 -0.75 4.32 4.49 1c4aA1 LYS 2 HB2 -0.09 0.12 0.07 -0.04 1.87 1.93 1c4aA1 LYS 2 HB3 -0.07 -0.11 -0.20 -0.04 1.79 1.38 1c4aA1 LYS 2 HG2 -0.04 -0.11 -0.02 -0.04 1.46 1.24 1c4aA1 LYS 2 HG3 -0.04 0.04 -0.02 -0.04 1.46 1.40 1c4aA1 LYS 2 HD2 -0.09 0.06 -0.25 -0.04 1.69 1.37 1c4aA1 LYS 2 HD3 -0.09 -0.08 -0.29 -0.04 1.68 1.17 1c4aA1 LYS 2 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1c4aA1 LYS 2 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.86 1c4aA1 THR 3 H -0.02 0.12 0.22 -0.55 8.28 8.05 1c4aA1 THR 3 HA 0.01 0.32 1.29 -0.75 4.39 5.25 1c4aA1 THR 3 HB 0.01 0.01 0.01 -0.04 4.32 4.31 1c4aA1 THR 3 HG23 0.01 0.02 -0.08 -0.04 1.22 1.14 1c4aA1 ILE 4 H 0.04 0.60 0.31 -0.55 8.25 8.65 1c4aA1 ILE 4 HA 0.02 0.19 1.11 -0.75 4.18 4.74 1c4aA1 ILE 4 HB 0.02 -0.04 -0.08 -0.04 1.89 1.75 1c4aA1 ILE 4 HG12 -0.16 0.04 -0.10 -0.04 1.49 1.23 1c4aA1 ILE 4 HG13 0.08 -0.00 -0.04 -0.04 1.21 1.20 1c4aA1 ILE 4 HG23 -0.07 -0.07 -0.16 -0.04 0.93 0.59 1c4aA1 ILE 4 HD13 -0.41 -0.01 -0.14 -0.04 0.88 0.27 1c4aA1 ILE 5 H 0.05 0.68 0.22 -0.55 8.25 8.65 1c4aA1 ILE 5 HA 0.12 0.39 0.96 -0.75 4.18 4.89 1c4aA1 ILE 5 HB 0.03 0.05 0.22 -0.04 1.89 2.15 1c4aA1 ILE 5 HG12 0.00 0.00 -0.18 -0.04 1.49 1.28 1c4aA1 ILE 5 HG13 0.02 0.02 -0.21 -0.04 1.21 0.99 1c4aA1 ILE 5 HG23 0.02 -0.04 -0.37 -0.04 0.93 0.50 1c4aA1 ILE 5 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.62 1c4aA1 ILE 6 H 0.31 0.50 0.11 -0.55 8.25 8.62 1c4aA1 ILE 6 HA 0.10 0.00 0.97 -0.75 4.18 4.49 1c4aA1 ILE 6 HB 0.30 0.09 0.11 -0.04 1.89 2.36 1c4aA1 ILE 6 HG12 0.09 -0.07 -0.13 -0.04 1.49 1.34 1c4aA1 ILE 6 HG13 0.21 0.01 -0.18 -0.04 1.21 1.21 1c4aA1 ILE 6 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 1c4aA1 ILE 6 HD13 0.05 0.01 -0.10 -0.04 0.88 0.81 1c4aA1 ASN 7 H 0.06 0.56 0.32 -0.55 8.53 8.92 1c4aA1 ASN 7 HA 0.04 0.01 0.44 -0.75 4.76 4.49 1c4aA1 ASN 7 HB2 0.06 0.19 0.20 -0.04 2.88 3.28 1c4aA1 ASN 7 HB3 0.04 0.02 0.19 -0.04 2.79 2.99 1c4aA1 ASN 7 HD21 0.05 -0.08 -0.01 -0.04 7.03 6.95 1c4aA1 ASN 7 HD22 0.06 0.16 -0.01 -0.04 7.74 7.90 1c4aA1 GLY 8 H 0.03 0.10 -0.09 -0.55 8.43 7.92 1c4aA1 GLY 8 HA2 0.01 -0.00 0.24 -0.51 4.01 3.74 1c4aA1 GLY 8 HA3 0.00 0.09 0.33 -0.51 4.01 3.93 1c4aA1 VAL 9 H 0.03 0.22 -0.91 -0.55 8.24 7.03 1c4aA1 VAL 9 HA -0.10 0.09 0.77 -0.75 4.13 4.14 1c4aA1 VAL 9 HB 0.04 0.22 0.11 -0.04 2.12 2.45 1c4aA1 VAL 9 HG13 -0.38 -0.00 -0.10 -0.04 0.97 0.45 1c4aA1 VAL 9 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 1c4aA1 GLN 10 H -0.18 0.17 0.15 -0.55 8.47 8.06 1c4aA1 GLN 10 HA -0.04 0.15 0.86 -0.75 4.36 4.58 1c4aA1 GLN 10 HB2 -0.04 -0.01 -0.02 -0.04 2.15 2.04 1c4aA1 GLN 10 HB3 -0.10 -0.00 0.13 -0.04 2.02 2.01 1c4aA1 GLN 10 HG2 -0.03 0.05 -0.26 -0.04 2.40 2.12 1c4aA1 GLN 10 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.23 1c4aA1 GLN 10 HE21 -0.03 0.00 -0.08 -0.04 6.97 6.82 1c4aA1 GLN 10 HE22 -0.01 -0.02 -0.20 -0.04 7.69 7.41 1c4aA1 PHE 11 H 0.12 0.67 0.40 -0.55 8.34 8.98 1c4aA1 PHE 11 HA 0.08 0.12 0.79 -0.75 4.62 4.86 1c4aA1 PHE 11 HB2 0.15 -0.02 0.08 -0.04 3.15 3.32 1c4aA1 PHE 11 HB3 0.30 0.02 -0.02 -0.04 3.06 3.32 1c4aA1 PHE 11 HD2 0.13 -0.03 -0.04 -0.04 7.28 7.31 1c4aA1 PHE 11 HE2 0.03 0.00 -0.05 -0.04 7.38 7.31 1c4aA1 PHE 11 HZ 0.01 0.01 -0.10 -0.04 7.32 7.20 1c4aA1 ASN 12 H 0.20 0.23 0.18 -0.55 8.53 8.59 1c4aA1 ASN 12 HA 0.05 0.24 0.94 -0.75 4.76 5.23 1c4aA1 ASN 12 HB2 0.07 -0.02 0.12 -0.04 2.88 3.01 1c4aA1 ASN 12 HB3 0.04 0.03 -0.02 -0.04 2.79 2.81 1c4aA1 ASN 12 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 1c4aA1 ASN 12 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1c4aA1 THR 13 H -0.02 0.77 0.29 -0.55 8.28 8.78 1c4aA1 THR 13 HA 0.05 0.06 0.69 -0.75 4.39 4.44 1c4aA1 THR 13 HB -0.06 0.07 -0.35 -0.04 4.32 3.94 1c4aA1 THR 13 HG23 -0.51 0.02 -0.18 -0.04 1.22 0.51 1c4aA1 ASP 14 H 0.01 0.07 0.18 -0.55 8.40 8.12 1c4aA1 ASP 14 HA -0.03 0.17 0.98 -0.75 4.63 5.01 1c4aA1 ASP 14 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 1c4aA1 ASP 14 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 1c4aA1 GLU 15 H 0.00 -0.04 0.09 -0.55 8.60 8.10 1c4aA1 GLU 15 HA -0.00 0.07 0.43 -0.75 4.29 4.03 1c4aA1 GLU 15 HB2 0.03 0.05 -0.07 -0.04 2.09 2.06 1c4aA1 GLU 15 HB3 0.04 0.02 0.08 -0.04 1.99 2.08 1c4aA1 GLU 15 HG2 0.04 -0.11 0.08 -0.04 2.34 2.30 1c4aA1 GLU 15 HG3 0.07 -0.01 -0.11 -0.04 2.34 2.25 1c4aA1 ASP 16 H -0.01 0.16 0.15 -0.55 8.40 8.15 1c4aA1 ASP 16 HA -0.05 0.17 0.89 -0.75 4.63 4.89 1c4aA1 ASP 16 HB2 -0.02 0.07 0.11 -0.04 2.71 2.82 1c4aA1 ASP 16 HB3 -0.01 -0.04 0.21 -0.04 2.70 2.82 1c4aA1 THR 17 H -0.05 0.34 0.09 -0.55 8.28 8.12 1c4aA1 THR 17 HA 0.00 0.13 0.55 -0.75 4.39 4.32 1c4aA1 THR 17 HB 0.03 0.06 -0.36 -0.04 4.32 4.01 1c4aA1 THR 17 HG23 0.07 0.06 -0.21 -0.04 1.22 1.10 1c4aA1 THR 18 H -0.02 0.11 0.07 -0.55 8.28 7.89 1c4aA1 THR 18 HA -0.04 0.20 0.53 -0.75 4.39 4.33 1c4aA1 THR 18 HB -0.09 0.13 -0.06 -0.04 4.32 4.26 1c4aA1 THR 18 HG23 -0.05 0.07 -0.19 -0.04 1.22 1.01 1c4aA1 ILE 19 H -0.05 0.56 0.25 -0.55 8.25 8.47 1c4aA1 ILE 19 HA 0.01 0.08 0.41 -0.75 4.18 3.92 1c4aA1 ILE 19 HB -0.03 -0.05 0.15 -0.04 1.89 1.91 1c4aA1 ILE 19 HG12 -0.03 -0.03 -0.09 -0.04 1.49 1.30 1c4aA1 ILE 19 HG13 -0.03 0.38 0.03 -0.04 1.21 1.54 1c4aA1 ILE 19 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1c4aA1 ILE 19 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 1c4aA1 LEU 20 H -0.09 0.40 -0.14 -0.55 8.37 7.99 1c4aA1 LEU 20 HA -0.06 0.11 0.24 -0.75 4.35 3.88 1c4aA1 LEU 20 HB2 -0.16 -0.11 -0.35 -0.04 1.64 0.98 1c4aA1 LEU 20 HB3 -0.27 -0.01 -0.12 -0.04 1.64 1.20 1c4aA1 LEU 20 HG -0.10 0.08 -0.29 -0.04 1.64 1.28 1c4aA1 LEU 20 HD13 -0.04 0.01 -0.23 -0.04 0.93 0.62 1c4aA1 LEU 20 HD23 -0.32 -0.02 -0.15 -0.04 0.89 0.36 1c4aA1 LYS 21 H -0.08 0.03 -0.36 -0.55 8.42 7.45 1c4aA1 LYS 21 HA -0.03 0.11 0.34 -0.75 4.32 3.98 1c4aA1 LYS 21 HB2 -0.02 -0.12 0.07 -0.04 1.87 1.76 1c4aA1 LYS 21 HB3 0.03 0.07 -0.10 -0.04 1.79 1.75 1c4aA1 LYS 21 HG2 0.03 0.03 -0.00 -0.04 1.46 1.47 1c4aA1 LYS 21 HG3 0.02 0.06 -0.00 -0.04 1.46 1.51 1c4aA1 LYS 21 HD2 0.08 0.03 -0.06 -0.04 1.69 1.70 1c4aA1 LYS 21 HD3 -0.14 -0.11 -0.07 -0.04 1.68 1.33 1c4aA1 LYS 21 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.96 1c4aA1 LYS 21 HE3 -0.02 -0.12 0.01 -0.04 2.99 2.82 1c4aA1 PHE 22 H 0.11 0.52 -0.18 -0.55 8.34 8.24 1c4aA1 PHE 22 HA -0.10 0.04 0.40 -0.75 4.62 4.20 1c4aA1 PHE 22 HB2 -0.09 0.03 -0.00 -0.04 3.15 3.05 1c4aA1 PHE 22 HB3 -0.13 0.05 0.02 -0.04 3.06 2.96 1c4aA1 PHE 22 HD2 -0.19 -0.01 -0.11 -0.04 7.28 6.92 1c4aA1 PHE 22 HE2 -0.43 -0.00 -0.06 -0.04 7.38 6.84 1c4aA1 PHE 22 HZ -0.07 0.05 -0.09 -0.04 7.32 7.16 1c4aA1 ALA 23 H -0.01 0.50 -0.25 -0.55 8.40 8.09 1c4aA1 ALA 23 HA -0.24 0.15 0.59 -0.75 4.34 4.08 1c4aA1 ALA 23 HB3 -0.04 -0.04 0.04 -0.04 1.41 1.33 1c4aA1 ARG 24 H -0.10 0.16 -0.66 -0.55 8.46 7.30 1c4aA1 ARG 24 HA -0.06 0.12 0.65 -0.75 4.34 4.29 1c4aA1 ARG 24 HB2 -0.05 0.22 0.17 -0.04 1.90 2.21 1c4aA1 ARG 24 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.72 1c4aA1 ARG 24 HG2 0.01 -0.10 -0.06 -0.04 1.67 1.48 1c4aA1 ARG 24 HG3 -0.02 -0.00 -0.00 -0.04 1.67 1.61 1c4aA1 ARG 24 HD2 -0.02 0.07 0.01 -0.04 3.22 3.24 1c4aA1 ARG 24 HD3 -0.03 0.09 -0.08 -0.04 3.22 3.16 1c4aA1 ASP 25 H -0.17 0.29 -0.03 -0.55 8.40 7.94 1c4aA1 ASP 25 HA -0.10 0.06 0.49 -0.75 4.63 4.33 1c4aA1 ASP 25 HB2 -0.32 0.05 0.14 -0.04 2.71 2.55 1c4aA1 ASP 25 HB3 -0.15 -0.04 0.03 -0.04 2.70 2.50 1c4aA1 ASN 26 H -0.42 0.47 -0.08 -0.55 8.53 7.96 1c4aA1 ASN 26 HA -0.16 0.08 0.68 -0.75 4.76 4.60 1c4aA1 ASN 26 HB2 -0.62 -0.01 0.16 -0.04 2.88 2.37 1c4aA1 ASN 26 HB3 -0.22 -0.01 0.01 -0.04 2.79 2.54 1c4aA1 ASN 26 HD21 -0.35 -0.03 -0.01 -0.04 7.03 6.59 1c4aA1 ASN 26 HD22 -0.18 0.01 -0.01 -0.04 7.74 7.52 1c4aA1 ASN 27 H -0.06 0.16 -0.06 -0.55 8.53 8.02 1c4aA1 ASN 27 HA -0.05 0.16 0.19 -0.75 4.76 4.30 1c4aA1 ASN 27 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 1c4aA1 ASN 27 HB3 -0.03 0.05 0.07 -0.04 2.79 2.85 1c4aA1 ASN 27 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1c4aA1 ASN 27 HD22 0.01 -0.00 0.08 -0.04 7.74 7.78 1c4aA1 ILE 28 H -0.06 0.67 0.48 -0.55 8.25 8.79 1c4aA1 ILE 28 HA 0.01 0.03 0.75 -0.75 4.18 4.22 1c4aA1 ILE 28 HB -0.06 0.15 0.24 -0.04 1.89 2.18 1c4aA1 ILE 28 HG12 0.08 -0.03 -0.06 -0.04 1.49 1.44 1c4aA1 ILE 28 HG13 0.00 0.06 -0.37 -0.04 1.21 0.87 1c4aA1 ILE 28 HG23 0.02 -0.07 -0.08 -0.04 0.93 0.76 1c4aA1 ILE 28 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.81 1c4aA1 ASP 29 H 0.01 0.09 0.06 -0.55 8.40 8.01 1c4aA1 ASP 29 HA -0.01 0.35 0.99 -0.75 4.63 5.21 1c4aA1 ASP 29 HB2 0.00 -0.03 0.11 -0.04 2.71 2.76 1c4aA1 ASP 29 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.81 1c4aA1 ILE 30 H -0.01 0.28 -0.15 -0.55 8.25 7.83 1c4aA1 ILE 30 HA 0.03 0.09 0.60 -0.75 4.18 4.15 1c4aA1 ILE 30 HB -0.01 0.00 -0.05 -0.04 1.89 1.79 1c4aA1 ILE 30 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.33 1c4aA1 ILE 30 HG13 -0.00 0.05 -0.12 -0.04 1.21 1.09 1c4aA1 ILE 30 HG23 0.01 0.02 -0.11 -0.04 0.93 0.80 1c4aA1 ILE 30 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 1c4aA1 SER 31 H 0.07 0.21 0.15 -0.55 8.46 8.35 1c4aA1 SER 31 HA 0.01 0.12 0.69 -0.75 4.49 4.56 1c4aA1 SER 31 HB2 0.16 0.14 0.13 -0.04 3.95 4.34 1c4aA1 SER 31 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.89 1c4aA1 ALA 32 H 0.04 0.25 0.13 -0.55 8.40 8.27 1c4aA1 ALA 32 HA 0.06 0.04 0.78 -0.75 4.34 4.47 1c4aA1 ALA 32 HB3 0.09 -0.00 -0.05 -0.04 1.41 1.40 1c4aA1 LEU 33 H 0.10 -0.15 0.11 -0.55 8.37 7.89 1c4aA1 LEU 33 HA 0.08 0.27 0.61 -0.75 4.35 4.56 1c4aA1 LEU 33 HB2 0.10 0.10 -0.20 -0.04 1.64 1.61 1c4aA1 LEU 33 HB3 0.09 -0.17 0.13 -0.04 1.64 1.65 1c4aA1 LEU 33 HG 0.08 -0.04 -0.10 -0.04 1.64 1.53 1c4aA1 LEU 33 HD13 0.11 0.02 0.03 -0.04 0.93 1.05 1c4aA1 LEU 33 HD23 0.17 0.02 -0.02 -0.04 0.89 1.02 1c4aA1 CYS 34 H 0.09 -0.01 0.21 -0.55 8.50 8.24 1c4aA1 CYS 34 HA 0.06 0.16 0.54 -0.75 4.58 4.59 1c4aA1 CYS 34 HB2 0.08 0.41 0.33 -0.04 2.97 3.75 1c4aA1 CYS 34 HB3 0.07 0.01 0.28 -0.04 2.97 3.29 1c4aA1 PHE 35 H 0.21 -0.15 -0.29 -0.55 8.34 7.56 1c4aA1 PHE 35 HA 0.02 0.24 0.57 -0.75 4.62 4.69 1c4aA1 PHE 35 HB2 0.02 -0.14 -0.03 -0.04 3.15 2.96 1c4aA1 PHE 35 HB3 0.02 -0.02 0.01 -0.04 3.06 3.02 1c4aA1 PHE 35 HD2 0.01 -0.03 -0.30 -0.04 7.28 6.92 1c4aA1 PHE 35 HE2 0.00 0.09 -0.25 -0.04 7.38 7.18 1c4aA1 PHE 35 HZ 0.00 0.04 -0.12 -0.04 7.32 7.20 1c4aA1 LEU 36 H -0.49 0.70 0.23 -0.55 8.37 8.26 1c4aA1 LEU 36 HA -0.36 0.02 0.42 -0.75 4.35 3.67 1c4aA1 LEU 36 HB2 -0.08 0.16 -0.30 -0.04 1.64 1.38 1c4aA1 LEU 36 HB3 -0.12 0.00 -0.09 -0.04 1.64 1.39 1c4aA1 LEU 36 HG -0.11 -0.13 0.05 -0.04 1.64 1.41 1c4aA1 LEU 36 HD13 -0.03 0.01 0.07 -0.04 0.93 0.94 1c4aA1 LEU 36 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 1c4aA1 ASN 37 H -0.23 0.17 0.12 -0.55 8.53 8.04 1c4aA1 ASN 37 HA -0.15 0.05 0.35 -0.75 4.76 4.25 1c4aA1 ASN 37 HB2 -0.14 0.19 -0.01 -0.04 2.88 2.88 1c4aA1 ASN 37 HB3 -0.12 0.02 0.17 -0.04 2.79 2.81 1c4aA1 ASN 37 HD21 -0.08 0.02 -0.03 -0.04 7.03 6.90 1c4aA1 ASN 37 HD22 -0.10 0.04 -0.11 -0.04 7.74 7.53 1c4aA1 ASN 38 H -0.33 0.03 -0.09 -0.55 8.53 7.59 1c4aA1 ASN 38 HA -0.11 -0.02 0.19 -0.75 4.76 4.06 1c4aA1 ASN 38 HB2 -0.05 -0.00 -0.36 -0.04 2.88 2.42 1c4aA1 ASN 38 HB3 -0.00 0.06 0.16 -0.04 2.79 2.97 1c4aA1 ASN 38 HD21 0.03 0.03 -0.01 -0.04 7.03 7.05 1c4aA1 ASN 38 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.57 1c4aA1 CYS 39 H -0.47 0.25 -0.55 -0.55 8.50 7.19 1c4aA1 CYS 39 HA 0.08 0.05 0.77 -0.75 4.58 4.73 1c4aA1 CYS 39 HB2 -0.03 0.07 -0.35 -0.04 2.97 2.62 1c4aA1 CYS 39 HB3 -0.05 0.02 -0.02 -0.04 2.97 2.89 1c4aA1 ASN 40 H 0.15 0.12 0.03 -0.55 8.53 8.28 1c4aA1 ASN 40 HA 0.10 0.35 0.73 -0.75 4.76 5.19 1c4aA1 ASN 40 HB2 0.13 -0.15 -0.01 -0.04 2.88 2.82 1c4aA1 ASN 40 HB3 0.30 -0.08 -0.11 -0.04 2.79 2.86 1c4aA1 ASN 40 HD21 0.07 0.08 -0.14 -0.04 7.03 7.00 1c4aA1 ASN 40 HD22 0.10 -0.15 -0.17 -0.04 7.74 7.49 1c4aA1 ASN 41 H 0.09 -0.00 0.03 -0.55 8.53 8.10 1c4aA1 ASN 41 HA 0.10 0.05 0.58 -0.75 4.76 4.74 1c4aA1 ASN 41 HB2 0.09 0.12 0.22 -0.04 2.88 3.27 1c4aA1 ASN 41 HB3 0.05 -0.05 -0.00 -0.04 2.79 2.75 1c4aA1 ASN 41 HD21 0.06 -0.07 -0.01 -0.04 7.03 6.97 1c4aA1 ASN 41 HD22 0.06 0.01 0.12 -0.04 7.74 7.90 1c4aA1 ASP 42 H 0.06 0.26 0.10 -0.55 8.40 8.27 1c4aA1 ASP 42 HA 0.04 -0.00 0.28 -0.75 4.63 4.19 1c4aA1 ASP 42 HB2 0.04 -0.04 0.10 -0.04 2.71 2.76 1c4aA1 ASP 42 HB3 0.02 0.02 -0.02 -0.04 2.70 2.69 1c4aA1 ILE 43 H -0.02 0.08 -0.13 -0.55 8.25 7.63 1c4aA1 ILE 43 HA -0.04 0.08 0.67 -0.75 4.18 4.14 1c4aA1 ILE 43 HB -0.19 -0.02 0.07 -0.04 1.89 1.71 1c4aA1 ILE 43 HG12 -0.04 -0.08 -0.02 -0.04 1.49 1.31 1c4aA1 ILE 43 HG13 -0.07 0.04 -0.01 -0.04 1.21 1.12 1c4aA1 ILE 43 HG23 -0.12 0.02 -0.10 -0.04 0.93 0.69 1c4aA1 ILE 43 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.72 1c4aA1 ASN 44 H -0.04 0.11 0.07 -0.55 8.53 8.13 1c4aA1 ASN 44 HA -0.02 -0.03 0.36 -0.75 4.76 4.31 1c4aA1 ASN 44 HB2 -0.03 0.06 0.18 -0.04 2.88 3.05 1c4aA1 ASN 44 HB3 -0.03 0.02 0.07 -0.04 2.79 2.80 1c4aA1 ASN 44 HD21 -0.20 -0.06 -0.15 -0.04 7.03 6.57 1c4aA1 ASN 44 HD22 -0.14 0.25 -0.07 -0.04 7.74 7.73 1c4aA1 LYS 45 H 0.00 0.04 -0.01 -0.55 8.42 7.91 1c4aA1 LYS 45 HA 0.04 0.09 0.50 -0.75 4.32 4.19 1c4aA1 LYS 45 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.81 1c4aA1 LYS 45 HB3 0.04 -0.26 0.06 -0.04 1.79 1.59 1c4aA1 LYS 45 HG2 0.03 0.47 -0.00 -0.04 1.46 1.91 1c4aA1 LYS 45 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 1c4aA1 LYS 45 HD2 0.02 -0.09 -0.03 -0.04 1.69 1.56 1c4aA1 LYS 45 HD3 0.05 -0.13 -0.07 -0.04 1.68 1.48 1c4aA1 LYS 45 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.87 1c4aA1 LYS 45 HE3 0.03 0.11 -0.03 -0.04 2.99 3.05 1c4aA1 CYS 46 H 0.05 -0.04 0.23 -0.55 8.50 8.19 1c4aA1 CYS 46 HA 0.03 0.33 0.41 -0.75 4.58 4.60 1c4aA1 CYS 46 HB2 0.06 0.15 0.12 -0.04 2.97 3.26 1c4aA1 CYS 46 HB3 0.06 0.09 0.21 -0.04 2.97 3.29 1c4aA1 GLU 47 H 0.04 -0.03 -0.08 -0.55 8.60 7.98 1c4aA1 GLU 47 HA 0.02 -0.13 0.24 -0.75 4.29 3.67 1c4aA1 GLU 47 HB2 0.01 0.33 -0.10 -0.04 2.09 2.28 1c4aA1 GLU 47 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 1c4aA1 GLU 47 HG2 0.01 -0.10 -0.08 -0.04 2.34 2.12 1c4aA1 GLU 47 HG3 0.01 -0.01 -0.35 -0.04 2.34 1.96 1c4aA1 ILE 48 H 0.06 -0.03 -0.32 -0.55 8.25 7.40 1c4aA1 ILE 48 HA 0.06 0.19 0.47 -0.75 4.18 4.15 1c4aA1 ILE 48 HB 0.08 -0.28 -0.06 -0.04 1.89 1.60 1c4aA1 ILE 48 HG12 0.12 -0.01 -0.07 -0.04 1.49 1.49 1c4aA1 ILE 48 HG13 0.11 0.09 -0.01 -0.04 1.21 1.37 1c4aA1 ILE 48 HG23 0.12 0.08 -0.36 -0.04 0.93 0.72 1c4aA1 ILE 48 HD13 0.08 -0.00 -0.13 -0.04 0.88 0.79 1c4aA1 CYS 49 H 0.04 -0.22 -0.38 -0.55 8.50 7.39 1c4aA1 CYS 49 HA 0.03 0.44 0.67 -0.75 4.58 4.97 1c4aA1 CYS 49 HB2 -0.02 -0.03 0.07 -0.04 2.97 2.94 1c4aA1 CYS 49 HB3 0.02 -0.03 0.08 -0.04 2.97 3.00 1c4aA1 THR 50 H 0.01 0.47 -0.36 -0.55 8.28 7.84 1c4aA1 THR 50 HA -0.01 0.05 0.62 -0.75 4.39 4.30 1c4aA1 THR 50 HB -0.01 0.12 0.10 -0.04 4.32 4.49 1c4aA1 THR 50 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.01 1c4aA1 VAL 51 H -0.01 0.55 0.47 -0.55 8.24 8.70 1c4aA1 VAL 51 HA -0.00 0.26 0.82 -0.75 4.13 4.45 1c4aA1 VAL 51 HB 0.00 -0.08 0.05 -0.04 2.12 2.06 1c4aA1 VAL 51 HG13 0.00 0.03 -0.13 -0.04 0.97 0.84 1c4aA1 VAL 51 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.78 1c4aA1 GLU 52 H 0.00 0.39 0.33 -0.55 8.60 8.78 1c4aA1 GLU 52 HA -0.01 0.30 0.87 -0.75 4.29 4.70 1c4aA1 GLU 52 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.05 1c4aA1 GLU 52 HB3 -0.00 -0.09 0.16 -0.04 1.99 2.02 1c4aA1 GLU 52 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.13 1c4aA1 GLU 52 HG3 -0.01 -0.06 -0.07 -0.04 2.34 2.16 1c4aA1 VAL 53 H -0.00 0.74 0.31 -0.55 8.24 8.74 1c4aA1 VAL 53 HA -0.00 0.25 1.01 -0.75 4.13 4.64 1c4aA1 VAL 53 HB -0.01 0.01 0.17 -0.04 2.12 2.25 1c4aA1 VAL 53 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 1c4aA1 VAL 53 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1c4aA1 GLU 54 H 0.00 0.46 0.26 -0.55 8.60 8.78 1c4aA1 GLU 54 HA -0.00 -0.07 0.34 -0.75 4.29 3.80 1c4aA1 GLU 54 HB2 0.00 0.06 0.28 -0.04 2.09 2.39 1c4aA1 GLU 54 HB3 -0.00 0.07 0.14 -0.04 1.99 2.15 1c4aA1 GLU 54 HG2 0.00 0.05 0.03 -0.04 2.34 2.37 1c4aA1 GLU 54 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1c4aA1 GLY 55 H -0.00 0.09 0.15 -0.55 8.43 8.12 1c4aA1 GLY 55 HA2 -0.00 0.01 0.38 -0.51 4.01 3.88 1c4aA1 GLY 55 HA3 -0.00 0.17 0.60 -0.51 4.01 4.27 1c4aA1 THR 56 H -0.00 0.29 -0.48 -0.55 8.28 7.54 1c4aA1 THR 56 HA -0.01 0.09 0.58 -0.75 4.39 4.30 1c4aA1 THR 56 HB -0.01 0.01 0.10 -0.04 4.32 4.38 1c4aA1 THR 56 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1c4aA1 GLY 57 H -0.01 0.53 0.22 -0.55 8.43 8.62 1c4aA1 GLY 57 HA2 -0.01 -0.04 0.24 -0.51 4.01 3.69 1c4aA1 GLY 57 HA3 -0.01 0.25 0.90 -0.51 4.01 4.64 1c4aA1 LEU 58 H -0.01 0.18 0.14 -0.55 8.37 8.13 1c4aA1 LEU 58 HA -0.01 0.27 0.83 -0.75 4.35 4.69 1c4aA1 LEU 58 HB2 -0.01 0.00 0.19 -0.04 1.64 1.78 1c4aA1 LEU 58 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1c4aA1 LEU 58 HG -0.01 0.00 -0.16 -0.04 1.64 1.43 1c4aA1 LEU 58 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.72 1c4aA1 LEU 58 HD23 -0.02 0.04 -0.05 -0.04 0.89 0.82 1c4aA1 VAL 59 H -0.01 0.58 0.42 -0.55 8.24 8.69 1c4aA1 VAL 59 HA -0.01 0.20 0.81 -0.75 4.13 4.38 1c4aA1 VAL 59 HB -0.01 -0.03 -0.01 -0.04 2.12 2.03 1c4aA1 VAL 59 HG13 -0.01 0.04 -0.25 -0.04 0.97 0.71 1c4aA1 VAL 59 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 1c4aA1 THR 60 H -0.01 0.22 0.06 -0.55 8.28 8.01 1c4aA1 THR 60 HA -0.01 0.13 0.63 -0.75 4.39 4.40 1c4aA1 THR 60 HB -0.00 -0.15 -0.05 -0.04 4.32 4.08 1c4aA1 THR 60 HG23 0.01 0.03 -0.06 -0.04 1.22 1.15 1c4aA1 ALA 61 H -0.02 0.61 0.10 -0.55 8.40 8.55 1c4aA1 ALA 61 HA -0.04 0.07 0.32 -0.75 4.34 3.94 1c4aA1 ALA 61 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 1c4aA1 CYS 62 H -0.09 0.08 -0.30 -0.55 8.50 7.64 1c4aA1 CYS 62 HA -0.39 0.04 0.31 -0.75 4.58 3.78 1c4aA1 CYS 62 HB2 -0.71 0.06 -0.01 -0.04 2.97 2.26 1c4aA1 CYS 62 HB3 -0.21 -0.02 0.01 -0.04 2.97 2.72 1c4aA1 ASP 63 H -0.07 0.27 -0.40 -0.55 8.40 7.65 1c4aA1 ASP 63 HA -0.05 0.16 0.59 -0.75 4.63 4.59 1c4aA1 ASP 63 HB2 0.02 0.06 0.12 -0.04 2.71 2.86 1c4aA1 ASP 63 HB3 0.03 -0.03 -0.23 -0.04 2.70 2.43 1c4aA1 THR 64 H -0.05 0.11 -0.05 -0.55 8.28 7.73 1c4aA1 THR 64 HA -0.02 0.19 0.87 -0.75 4.39 4.68 1c4aA1 THR 64 HB -0.03 -0.13 0.02 -0.04 4.32 4.13 1c4aA1 THR 64 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.04 1c4aA1 LEU 65 H -0.02 0.20 0.00 -0.55 8.37 8.01 1c4aA1 LEU 65 HA -0.03 0.04 0.45 -0.75 4.35 4.05 1c4aA1 LEU 65 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1c4aA1 LEU 65 HB3 -0.03 0.13 -0.10 -0.04 1.64 1.60 1c4aA1 LEU 65 HG -0.01 -0.01 -0.13 -0.04 1.64 1.45 1c4aA1 LEU 65 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1c4aA1 LEU 65 HD23 -0.01 -0.02 -0.38 -0.04 0.89 0.44 1c4aA1 ILE 66 H -0.06 0.50 0.21 -0.55 8.25 8.36 1c4aA1 ILE 66 HA -0.06 0.01 0.50 -0.75 4.18 3.88 1c4aA1 ILE 66 HB -0.15 0.02 -0.10 -0.04 1.89 1.61 1c4aA1 ILE 66 HG12 -0.11 0.19 0.18 -0.04 1.49 1.71 1c4aA1 ILE 66 HG13 -0.13 0.01 -0.03 -0.04 1.21 1.02 1c4aA1 ILE 66 HG23 -0.11 -0.02 -0.15 -0.04 0.93 0.61 1c4aA1 ILE 66 HD13 -0.39 0.05 -0.10 -0.04 0.88 0.40 1c4aA1 GLU 67 H -0.05 0.13 0.12 -0.55 8.60 8.27 1c4aA1 GLU 67 HA -0.04 0.19 0.83 -0.75 4.29 4.52 1c4aA1 GLU 67 HB2 -0.03 -0.05 -0.00 -0.04 2.09 1.97 1c4aA1 GLU 67 HB3 -0.02 0.14 -0.18 -0.04 1.99 1.89 1c4aA1 GLU 67 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 1c4aA1 GLU 67 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1c4aA1 ASP 68 H -0.03 0.17 0.08 -0.55 8.40 8.07 1c4aA1 ASP 68 HA -0.04 -0.05 0.51 -0.75 4.63 4.30 1c4aA1 ASP 68 HB2 -0.03 0.03 0.17 -0.04 2.71 2.84 1c4aA1 ASP 68 HB3 -0.02 0.02 0.18 -0.04 2.70 2.84 1c4aA1 GLY 69 H -0.02 0.56 0.42 -0.55 8.43 8.84 1c4aA1 GLY 69 HA2 -0.01 0.03 0.40 -0.51 4.01 3.93 1c4aA1 GLY 69 HA3 -0.01 0.10 0.72 -0.51 4.01 4.31 1c4aA1 MET 70 H -0.01 0.18 0.26 -0.55 8.47 8.36 1c4aA1 MET 70 HA -0.00 0.20 0.96 -0.75 4.52 4.93 1c4aA1 MET 70 HB2 -0.02 0.02 0.16 -0.04 2.15 2.27 1c4aA1 MET 70 HB3 -0.00 -0.07 -0.04 -0.04 2.03 1.88 1c4aA1 MET 70 HG2 -0.01 0.02 0.01 -0.04 2.63 2.60 1c4aA1 MET 70 HG3 -0.02 0.13 -0.06 -0.04 2.56 2.57 1c4aA1 MET 70 HE3 -0.02 0.05 -0.04 -0.04 2.10 2.05 1c4aA1 ILE 71 H 0.00 0.24 0.24 -0.55 8.25 8.18 1c4aA1 ILE 71 HA 0.03 0.38 0.79 -0.75 4.18 4.62 1c4aA1 ILE 71 HB 0.01 -0.05 0.21 -0.04 1.89 2.01 1c4aA1 ILE 71 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 1c4aA1 ILE 71 HG13 0.02 0.04 0.14 -0.04 1.21 1.36 1c4aA1 ILE 71 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.85 1c4aA1 ILE 71 HD13 0.01 0.02 -0.36 -0.04 0.88 0.51 1c4aA1 ILE 72 H 0.04 0.53 0.37 -0.55 8.25 8.64 1c4aA1 ILE 72 HA 0.01 0.46 1.07 -0.75 4.18 4.97 1c4aA1 ILE 72 HB 0.05 -0.05 0.08 -0.04 1.89 1.93 1c4aA1 ILE 72 HG12 0.01 0.05 -0.13 -0.04 1.49 1.37 1c4aA1 ILE 72 HG13 0.02 -0.15 -0.46 -0.04 1.21 0.58 1c4aA1 ILE 72 HG23 0.02 0.00 -0.11 -0.04 0.93 0.79 1c4aA1 ILE 72 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 1c4aA1 ASN 73 H 0.01 0.44 0.35 -0.55 8.53 8.78 1c4aA1 ASN 73 HA 0.02 0.10 0.98 -0.75 4.76 5.10 1c4aA1 ASN 73 HB2 0.00 -0.05 0.21 -0.04 2.88 3.00 1c4aA1 ASN 73 HB3 0.01 -0.03 0.09 -0.04 2.79 2.81 1c4aA1 ASN 73 HD21 0.01 0.05 -0.17 -0.04 7.03 6.88 1c4aA1 ASN 73 HD22 0.02 0.03 -0.08 -0.04 7.74 7.66 1c4aA1 THR 74 H 0.03 0.12 0.19 -0.55 8.28 8.07 1c4aA1 THR 74 HA 0.02 0.26 1.05 -0.75 4.39 4.97 1c4aA1 THR 74 HB 0.03 0.10 -0.04 -0.04 4.32 4.37 1c4aA1 THR 74 HG23 0.03 0.00 -0.18 -0.04 1.22 1.03 1c4aA1 ASN 75 H 0.03 0.03 0.15 -0.55 8.53 8.20 1c4aA1 ASN 75 HA 0.05 0.25 0.71 -0.75 4.76 5.01 1c4aA1 ASN 75 HB2 0.04 0.00 0.10 -0.04 2.88 2.98 1c4aA1 ASN 75 HB3 0.03 -0.05 0.12 -0.04 2.79 2.85 1c4aA1 ASN 75 HD21 0.02 0.04 0.08 -0.04 7.03 7.13 1c4aA1 ASN 75 HD22 0.02 -0.07 0.06 -0.04 7.74 7.72 1c4aA1 SER 76 H 0.01 -0.08 -0.63 -0.55 8.46 7.22 1c4aA1 SER 76 HA 0.00 0.12 0.25 -0.75 4.49 4.11 1c4aA1 SER 76 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.80 1c4aA1 SER 76 HB3 -0.01 0.05 -0.16 -0.04 3.93 3.77 1c4aA1 ASP 77 H -0.01 0.05 0.13 -0.55 8.40 8.02 1c4aA1 ASP 77 HA -0.02 0.30 0.76 -0.75 4.63 4.91 1c4aA1 ASP 77 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 1c4aA1 ASP 77 HB3 -0.01 -0.10 0.19 -0.04 2.70 2.74 1c4aA1 ALA 78 H -0.02 0.10 0.12 -0.55 8.40 8.05 1c4aA1 ALA 78 HA -0.03 0.15 0.32 -0.75 4.34 4.03 1c4aA1 ALA 78 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1c4aA1 VAL 79 H -0.03 -0.05 -0.42 -0.55 8.24 7.19 1c4aA1 VAL 79 HA -0.04 0.10 0.47 -0.75 4.13 3.91 1c4aA1 VAL 79 HB -0.02 -0.17 -0.14 -0.04 2.12 1.75 1c4aA1 VAL 79 HG13 -0.02 0.06 -0.09 -0.04 0.97 0.88 1c4aA1 VAL 79 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.79 1c4aA1 ASN 80 H -0.06 0.18 -0.39 -0.55 8.53 7.71 1c4aA1 ASN 80 HA -0.25 0.05 0.38 -0.75 4.76 4.19 1c4aA1 ASN 80 HB2 -0.08 0.18 0.11 -0.04 2.88 3.06 1c4aA1 ASN 80 HB3 -0.15 0.01 0.03 -0.04 2.79 2.63 1c4aA1 ASN 80 HD21 0.05 -0.07 0.05 -0.04 7.03 7.03 1c4aA1 ASN 80 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 1c4aA1 GLU 81 H -0.07 0.26 -0.46 -0.55 8.60 7.78 1c4aA1 GLU 81 HA -0.08 0.12 0.59 -0.75 4.29 4.16 1c4aA1 GLU 81 HB2 -0.04 0.04 0.08 -0.04 2.09 2.13 1c4aA1 GLU 81 HB3 -0.04 -0.00 -0.02 -0.04 1.99 1.88 1c4aA1 GLU 81 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.28 1c4aA1 GLU 81 HG3 -0.05 0.14 -0.03 -0.04 2.34 2.37 1c4aA1 LYS 82 H -0.06 0.37 -0.09 -0.55 8.42 8.09 1c4aA1 LYS 82 HA -0.04 0.04 0.41 -0.75 4.32 3.98 1c4aA1 LYS 82 HB2 -0.03 0.03 0.16 -0.04 1.87 1.99 1c4aA1 LYS 82 HB3 -0.04 0.11 0.15 -0.04 1.79 1.96 1c4aA1 LYS 82 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.34 1c4aA1 LYS 82 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.32 1c4aA1 LYS 82 HD2 -0.02 0.01 0.09 -0.04 1.69 1.72 1c4aA1 LYS 82 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1c4aA1 LYS 82 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1c4aA1 LYS 82 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1c4aA1 ILE 83 H -0.13 0.37 -0.25 -0.55 8.25 7.69 1c4aA1 ILE 83 HA -0.06 0.08 0.57 -0.75 4.18 4.02 1c4aA1 ILE 83 HB -0.38 0.06 0.13 -0.04 1.89 1.67 1c4aA1 ILE 83 HG12 -0.04 -0.01 0.07 -0.04 1.49 1.47 1c4aA1 ILE 83 HG13 -0.09 0.18 0.05 -0.04 1.21 1.30 1c4aA1 ILE 83 HG23 -0.05 -0.03 0.01 -0.04 0.93 0.82 1c4aA1 ILE 83 HD13 -0.05 0.06 0.01 -0.04 0.88 0.87 1c4aA1 LYS 84 H -0.21 0.52 -0.06 -0.55 8.42 8.12 1c4aA1 LYS 84 HA -0.09 -0.02 0.47 -0.75 4.32 3.92 1c4aA1 LYS 84 HB2 -0.13 0.17 0.23 -0.04 1.87 2.10 1c4aA1 LYS 84 HB3 -0.07 -0.01 -0.02 -0.04 1.79 1.65 1c4aA1 LYS 84 HG2 -0.11 -0.14 0.06 -0.04 1.46 1.23 1c4aA1 LYS 84 HG3 -0.17 0.09 0.10 -0.04 1.46 1.44 1c4aA1 LYS 84 HD2 -0.04 -0.16 0.02 -0.04 1.69 1.47 1c4aA1 LYS 84 HD3 -0.01 0.20 -0.31 -0.04 1.68 1.52 1c4aA1 LYS 84 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 1c4aA1 LYS 84 HE3 -0.05 -0.08 0.02 -0.04 2.99 2.84 1c4aA1 SER 85 H -0.06 0.42 -0.34 -0.55 8.46 7.93 1c4aA1 SER 85 HA -0.02 0.07 0.46 -0.75 4.49 4.25 1c4aA1 SER 85 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1c4aA1 SER 85 HB3 -0.03 0.13 0.09 -0.04 3.93 4.08 1c4aA1 ARG 86 H -0.02 0.32 -0.33 -0.55 8.46 7.87 1c4aA1 ARG 86 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1c4aA1 ARG 86 HB2 0.01 0.14 0.19 -0.04 1.90 2.20 1c4aA1 ARG 86 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 1c4aA1 ARG 86 HG2 -0.01 0.30 0.14 -0.04 1.67 2.06 1c4aA1 ARG 86 HG3 0.00 -0.07 0.04 -0.04 1.67 1.59 1c4aA1 ARG 86 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.09 1c4aA1 ARG 86 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 1c4aA1 ILE 87 H 0.01 0.52 -0.06 -0.55 8.25 8.16 1c4aA1 ILE 87 HA 0.12 -0.07 0.58 -0.75 4.18 4.06 1c4aA1 ILE 87 HB 0.00 0.21 0.18 -0.04 1.89 2.24 1c4aA1 ILE 87 HG12 -0.13 -0.07 0.05 -0.04 1.49 1.29 1c4aA1 ILE 87 HG13 0.08 -0.07 0.01 -0.04 1.21 1.20 1c4aA1 ILE 87 HG23 -0.04 0.05 -0.05 -0.04 0.93 0.85 1c4aA1 ILE 87 HD13 0.15 0.01 0.00 -0.04 0.88 1.00 1c4aA1 SER 88 H 0.01 0.52 -0.40 -0.55 8.46 8.04 1c4aA1 SER 88 HA 0.03 0.16 0.72 -0.75 4.49 4.64 1c4aA1 SER 88 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 1c4aA1 SER 88 HB3 -0.00 0.06 0.23 -0.04 3.93 4.17 1c4aA1 GLN 89 H 0.06 -0.27 -0.69 -0.55 8.47 7.01 1c4aA1 GLN 89 HA 0.02 0.10 0.52 -0.75 4.36 4.25 1c4aA1 GLN 89 HB2 0.02 0.14 0.00 -0.04 2.15 2.28 1c4aA1 GLN 89 HB3 0.01 -0.08 -0.03 -0.04 2.02 1.88 1c4aA1 GLN 89 HG2 0.01 -0.08 0.06 -0.04 2.40 2.35 1c4aA1 GLN 89 HG3 0.01 0.24 -0.20 -0.04 2.39 2.39 1c4aA1 GLN 89 HE21 -0.00 -0.13 -0.20 -0.04 6.97 6.60 1c4aA1 GLN 89 HE22 -0.00 0.39 -0.26 -0.04 7.69 7.78 1c4aA1 LEU 90 H 0.08 0.05 -0.07 -0.55 8.37 7.88 1c4aA1 LEU 90 HA -0.02 0.17 0.71 -0.75 4.35 4.45 1c4aA1 LEU 90 HB2 0.22 0.05 0.19 -0.04 1.64 2.06 1c4aA1 LEU 90 HB3 -0.08 -0.09 0.01 -0.04 1.64 1.43 1c4aA1 LEU 90 HG 0.04 0.12 -0.03 -0.04 1.64 1.72 1c4aA1 LEU 90 HD13 0.08 -0.03 -0.00 -0.04 0.93 0.94 1c4aA1 LEU 90 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 1c4aA1 LEU 91 H 0.20 0.56 0.10 -0.55 8.37 8.68 1c4aA1 LEU 91 HA 0.22 -0.01 0.61 -0.75 4.35 4.41 1c4aA1 LEU 91 HB2 0.23 -0.05 0.09 -0.04 1.64 1.86 1c4aA1 LEU 91 HB3 0.08 0.24 0.25 -0.04 1.64 2.17 1c4aA1 LEU 91 HG 0.04 -0.04 -0.13 -0.04 1.64 1.47 1c4aA1 LEU 91 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1c4aA1 LEU 91 HD23 -0.13 0.00 -0.23 -0.04 0.89 0.49 1c4aA1 ASP 92 H 0.06 0.03 -0.04 -0.55 8.40 7.90 1c4aA1 ASP 92 HA 0.09 0.11 0.31 -0.75 4.63 4.39 1c4aA1 ASP 92 HB2 0.03 -0.10 -0.79 -0.04 2.71 1.81 1c4aA1 ASP 92 HB3 0.01 0.07 -0.18 -0.04 2.70 2.56 1c4aA1 ILE 93 H -0.08 0.35 -0.01 -0.55 8.25 7.96 1c4aA1 ILE 93 HA -1.25 0.13 0.66 -0.75 4.18 2.95 1c4aA1 ILE 93 HB -0.34 0.04 0.30 -0.04 1.89 1.84 1c4aA1 ILE 93 HG12 -0.13 0.11 -0.08 -0.04 1.49 1.36 1c4aA1 ILE 93 HG13 -0.12 0.10 0.17 -0.04 1.21 1.32 1c4aA1 ILE 93 HG23 -0.49 0.01 0.10 -0.04 0.93 0.51 1c4aA1 ILE 93 HD13 -0.09 -0.02 0.07 -0.04 0.88 0.81 1c4aA1 HIS 94 H 0.04 0.13 0.06 -0.55 8.41 8.10 1c4aA1 HIS 94 HA 0.00 0.42 0.80 -0.75 4.63 5.10 1c4aA1 HIS 94 HB2 -0.13 0.20 -0.25 -0.04 3.26 3.05 1c4aA1 HIS 94 HB3 0.08 -0.13 0.03 -0.04 3.20 3.14 1c4aA1 HIS 94 HD2 0.15 -0.00 -0.27 -0.04 6.97 6.80 1c4aA1 HIS 94 HE1 -0.14 -0.11 0.10 -0.04 7.75 7.55 1c4aA1 GLU 95 H -0.09 0.16 0.10 -0.55 8.60 8.22 1c4aA1 GLU 95 HA 0.22 0.22 1.03 -0.75 4.29 5.01 1c4aA1 GLU 95 HB2 0.08 0.19 -0.03 -0.04 2.09 2.29 1c4aA1 GLU 95 HB3 0.03 -0.11 0.00 -0.04 1.99 1.88 1c4aA1 GLU 95 HG2 0.09 -0.02 -0.36 -0.04 2.34 2.01 1c4aA1 GLU 95 HG3 0.08 0.09 0.01 -0.04 2.34 2.48 1c4aA1 PHE 96 H 0.33 0.23 0.05 -0.55 8.34 8.40 1c4aA1 PHE 96 HA 0.12 -0.06 0.48 -0.75 4.62 4.41 1c4aA1 PHE 96 HB2 0.09 0.02 0.10 -0.04 3.15 3.32 1c4aA1 PHE 96 HB3 0.06 0.05 0.21 -0.04 3.06 3.34 1c4aA1 PHE 96 HD2 0.04 -0.04 0.03 -0.04 7.28 7.27 1c4aA1 PHE 96 HE2 0.02 0.02 0.01 -0.04 7.38 7.38 1c4aA1 PHE 96 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1c4aA1 LYS 97 H 0.18 0.27 0.22 -0.55 8.42 8.54 1c4aA1 LYS 97 HA -0.04 0.27 0.62 -0.75 4.32 4.41 1c4aA1 LYS 97 HB2 0.02 0.01 -0.33 -0.04 1.87 1.53 1c4aA1 LYS 97 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 1c4aA1 LYS 97 HG2 -0.00 -0.07 -0.10 -0.04 1.46 1.24 1c4aA1 LYS 97 HG3 -0.02 0.10 -0.03 -0.04 1.46 1.47 1c4aA1 LYS 97 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1c4aA1 LYS 97 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.49 1c4aA1 LYS 97 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1c4aA1 LYS 97 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.96 1c4aA1 CYS 98 H 0.07 0.16 -0.12 -0.55 8.50 8.06 1c4aA1 CYS 98 HA 0.07 -0.05 0.41 -0.75 4.58 4.25 1c4aA1 CYS 98 HB2 0.09 0.08 0.11 -0.04 2.97 3.21 1c4aA1 CYS 98 HB3 0.08 0.03 0.10 -0.04 2.97 3.14 1c4aA1 GLY 99 H -0.03 0.19 -0.06 -0.55 8.43 7.99 1c4aA1 GLY 99 HA2 -0.01 0.15 0.87 -0.51 4.01 4.52 1c4aA1 GLY 99 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1c4aA1 PRO 100 HA -0.00 0.08 0.30 -0.51 4.44 4.31 1c4aA1 PRO 100 HB2 -0.00 0.01 0.15 -0.04 2.28 2.39 1c4aA1 PRO 100 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 1c4aA1 PRO 100 HG2 -0.01 -0.02 0.03 -0.04 2.03 2.00 1c4aA1 PRO 100 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1c4aA1 PRO 100 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 1c4aA1 PRO 100 HD3 -0.03 0.14 0.13 -0.04 3.65 3.85 1c4aA1 CYS 101 H 0.01 0.39 -0.19 -0.55 8.50 8.16 1c4aA1 CYS 101 HA 0.01 0.06 0.58 -0.75 4.58 4.47 1c4aA1 CYS 101 HB2 0.04 0.47 0.16 -0.04 2.97 3.59 1c4aA1 CYS 101 HB3 0.03 -0.10 0.21 -0.04 2.97 3.07 1c4aA1 ASN 102 H 0.01 0.16 0.20 -0.55 8.53 8.35 1c4aA1 ASN 102 HA 0.00 0.18 0.55 -0.75 4.76 4.73 1c4aA1 ASN 102 HB2 0.01 -0.00 0.13 -0.04 2.88 2.98 1c4aA1 ASN 102 HB3 0.01 0.05 0.13 -0.04 2.79 2.93 1c4aA1 ASN 102 HD21 0.01 0.08 0.01 -0.04 7.03 7.09 1c4aA1 ASN 102 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 1c4aA1 ARG 103 H 0.00 -0.02 -0.37 -0.55 8.46 7.52 1c4aA1 ARG 103 HA -0.03 0.29 0.83 -0.75 4.34 4.67 1c4aA1 ARG 103 HB2 -0.00 -0.13 -0.07 -0.04 1.90 1.66 1c4aA1 ARG 103 HB3 -0.04 0.05 -0.02 -0.04 1.80 1.75 1c4aA1 ARG 103 HG2 -0.04 -0.11 -0.28 -0.04 1.67 1.20 1c4aA1 ARG 103 HG3 -0.09 0.08 -0.69 -0.04 1.67 0.93 1c4aA1 ARG 103 HD2 -0.09 0.06 -0.12 -0.04 3.22 3.02 1c4aA1 ARG 103 HD3 -0.25 0.05 -0.09 -0.04 3.22 2.89 1c4aA1 ARG 104 H 0.01 0.42 -0.14 -0.55 8.46 8.19 1c4aA1 ARG 104 HA 0.03 -0.08 0.28 -0.75 4.34 3.82 1c4aA1 ARG 104 HB2 0.02 -0.07 0.01 -0.04 1.90 1.83 1c4aA1 ARG 104 HB3 0.03 0.25 0.27 -0.04 1.80 2.30 1c4aA1 ARG 104 HG2 0.00 0.20 0.12 -0.04 1.67 1.95 1c4aA1 ARG 104 HG3 -0.00 -0.08 -0.06 -0.04 1.67 1.49 1c4aA1 ARG 104 HD2 0.01 -0.11 -0.17 -0.04 3.22 2.91 1c4aA1 ARG 104 HD3 0.00 0.04 -0.00 -0.04 3.22 3.21 1c4aA1 GLU 105 H -0.02 0.15 -0.22 -0.55 8.60 7.96 1c4aA1 GLU 105 HA -0.01 0.13 0.56 -0.75 4.29 4.21 1c4aA1 GLU 105 HB2 -0.04 0.01 -0.02 -0.04 2.09 1.99 1c4aA1 GLU 105 HB3 -0.05 0.05 0.04 -0.04 1.99 2.00 1c4aA1 GLU 105 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 1c4aA1 GLU 105 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.21 1c4aA1 ASN 106 H -0.02 0.22 -0.41 -0.55 8.53 7.77 1c4aA1 ASN 106 HA -0.01 0.10 0.50 -0.75 4.76 4.60 1c4aA1 ASN 106 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.90 1c4aA1 ASN 106 HB3 -0.02 0.09 -0.17 -0.04 2.79 2.64 1c4aA1 ASN 106 HD21 0.07 -0.08 0.03 -0.04 7.03 7.01 1c4aA1 ASN 106 HD22 0.04 0.10 -0.03 -0.04 7.74 7.81 1c4aA1 CYS 107 H -0.00 0.12 -0.09 -0.55 8.50 7.98 1c4aA1 CYS 107 HA -0.02 0.20 0.44 -0.75 4.58 4.44 1c4aA1 CYS 107 HB2 0.03 0.19 0.09 -0.04 2.97 3.25 1c4aA1 CYS 107 HB3 0.03 -0.29 0.28 -0.04 2.97 2.95 1c4aA1 GLU 108 H 0.02 -0.14 0.10 -0.55 8.60 8.04 1c4aA1 GLU 108 HA 0.01 0.05 0.34 -0.75 4.29 3.94 1c4aA1 GLU 108 HB2 0.03 0.58 0.51 -0.04 2.09 3.16 1c4aA1 GLU 108 HB3 0.07 -0.07 -0.06 -0.04 1.99 1.88 1c4aA1 GLU 108 HG2 0.02 -0.06 0.15 -0.04 2.34 2.41 1c4aA1 GLU 108 HG3 0.02 0.04 0.15 -0.04 2.34 2.51 1c4aA1 PHE 109 H 0.16 0.23 0.01 -0.55 8.34 8.18 1c4aA1 PHE 109 HA -0.05 0.21 0.68 -0.75 4.62 4.70 1c4aA1 PHE 109 HB2 -0.07 0.05 0.04 -0.04 3.15 3.13 1c4aA1 PHE 109 HB3 -0.11 -0.04 0.07 -0.04 3.06 2.94 1c4aA1 PHE 109 HD2 -0.24 -0.02 -0.06 -0.04 7.28 6.92 1c4aA1 PHE 109 HE2 -0.18 0.01 -0.06 -0.04 7.38 7.11 1c4aA1 PHE 109 HZ -0.10 0.01 -0.09 -0.04 7.32 7.10 1c4aA1 LEU 110 H 0.08 0.06 0.12 -0.55 8.37 8.08 1c4aA1 LEU 110 HA -0.07 0.14 0.41 -0.75 4.35 4.08 1c4aA1 LEU 110 HB2 0.06 -0.07 0.20 -0.04 1.64 1.78 1c4aA1 LEU 110 HB3 0.01 0.08 -0.01 -0.04 1.64 1.68 1c4aA1 LEU 110 HG 0.09 -0.05 0.07 -0.04 1.64 1.72 1c4aA1 LEU 110 HD13 0.04 0.05 0.06 -0.04 0.93 1.04 1c4aA1 LEU 110 HD23 0.04 0.01 0.07 -0.04 0.89 0.98 1c4aA1 LYS 111 H -0.04 -0.11 -0.40 -0.55 8.42 7.31 1c4aA1 LYS 111 HA -0.07 0.16 0.50 -0.75 4.32 4.16 1c4aA1 LYS 111 HB2 -0.05 0.03 0.02 -0.04 1.87 1.83 1c4aA1 LYS 111 HB3 -0.07 0.10 -0.04 -0.04 1.79 1.74 1c4aA1 LYS 111 HG2 -0.03 0.10 0.00 -0.04 1.46 1.48 1c4aA1 LYS 111 HG3 -0.02 -0.18 -0.02 -0.04 1.46 1.20 1c4aA1 LYS 111 HD2 -0.01 0.07 -0.05 -0.04 1.69 1.66 1c4aA1 LYS 111 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1c4aA1 LYS 111 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1c4aA1 LYS 111 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 1c4aA1 LEU 112 H -0.15 0.20 -0.35 -0.55 8.37 7.53 1c4aA1 LEU 112 HA -0.27 0.08 0.56 -0.75 4.35 3.96 1c4aA1 LEU 112 HB2 -0.19 0.08 0.18 -0.04 1.64 1.67 1c4aA1 LEU 112 HB3 -0.18 -0.00 0.09 -0.04 1.64 1.51 1c4aA1 LEU 112 HG -0.12 -0.01 0.04 -0.04 1.64 1.51 1c4aA1 LEU 112 HD13 0.04 0.02 0.02 -0.04 0.93 0.96 1c4aA1 LEU 112 HD23 -0.17 -0.01 0.03 -0.04 0.89 0.70 1c4aA1 VAL 113 H -0.23 0.15 -0.54 -0.55 8.24 7.07 1c4aA1 VAL 113 HA -0.25 0.12 0.76 -0.75 4.13 4.01 1c4aA1 VAL 113 HB -0.18 0.08 0.22 -0.04 2.12 2.20 1c4aA1 VAL 113 HG13 -0.20 0.03 -0.04 -0.04 0.97 0.72 1c4aA1 VAL 113 HG23 -0.45 0.07 -0.06 -0.04 0.95 0.47 1c4aA1 ILE 114 H -0.12 0.37 0.04 -0.55 8.25 7.98 1c4aA1 ILE 114 HA -0.07 0.08 0.30 -0.75 4.18 3.73 1c4aA1 ILE 114 HB -0.05 0.01 0.12 -0.04 1.89 1.93 1c4aA1 ILE 114 HG12 -0.07 0.07 0.05 -0.04 1.49 1.49 1c4aA1 ILE 114 HG13 -0.06 0.04 -0.35 -0.04 1.21 0.80 1c4aA1 ILE 114 HG23 -0.05 0.07 0.14 -0.04 0.93 1.05 1c4aA1 ILE 114 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 1c4aA1 LYS 115 H -0.16 0.13 -0.34 -0.55 8.42 7.49 1c4aA1 LYS 115 HA -0.12 0.10 0.56 -0.75 4.32 4.10 1c4aA1 LYS 115 HB2 -0.24 0.08 0.11 -0.04 1.87 1.78 1c4aA1 LYS 115 HB3 -0.46 -0.12 0.13 -0.04 1.79 1.31 1c4aA1 LYS 115 HG2 -0.69 0.03 -0.27 -0.04 1.46 0.49 1c4aA1 LYS 115 HG3 -0.23 0.00 0.02 -0.04 1.46 1.21 1c4aA1 LYS 115 HD2 -0.25 -0.02 -0.04 -0.04 1.69 1.33 1c4aA1 LYS 115 HD3 -0.62 -0.05 -0.04 -0.04 1.68 0.94 1c4aA1 LYS 115 HE2 -0.37 0.00 -0.03 -0.04 2.99 2.56 1c4aA1 LYS 115 HE3 -0.15 -0.00 -0.02 -0.04 2.99 2.78 1c4aA1 TYR 116 H -0.10 0.16 -0.22 -0.55 8.29 7.58 1c4aA1 TYR 116 HA -0.05 0.19 0.70 -0.75 4.56 4.65 1c4aA1 TYR 116 HB2 -0.10 0.17 0.12 -0.04 3.06 3.21 1c4aA1 TYR 116 HB3 -0.06 -0.01 0.08 -0.04 2.98 2.95 1c4aA1 TYR 116 HD2 -0.05 0.08 -0.02 -0.04 7.15 7.12 1c4aA1 TYR 116 HE2 -0.02 -0.00 0.02 -0.04 6.85 6.80 1c4aA1 LYS 117 H -0.01 0.14 -0.43 -0.55 8.42 7.56 1c4aA1 LYS 117 HA -0.04 -0.00 0.25 -0.75 4.32 3.78 1c4aA1 LYS 117 HB2 0.01 0.13 -0.08 -0.04 1.87 1.88 1c4aA1 LYS 117 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 1c4aA1 LYS 117 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.36 1c4aA1 LYS 117 HG3 -0.01 0.09 -0.28 -0.04 1.46 1.23 1c4aA1 LYS 117 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 1c4aA1 LYS 117 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.56 1c4aA1 LYS 117 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1c4aA1 LYS 117 HE3 -0.01 0.15 0.02 -0.04 2.99 3.10 1c4aA1 ALA 118 H -0.06 0.43 0.03 -0.55 8.40 8.25 1c4aA1 ALA 118 HA -0.04 0.07 0.41 -0.75 4.34 4.03 1c4aA1 ALA 118 HB3 -0.11 -0.03 0.10 -0.04 1.41 1.33 1c4aA1 ARG 119 H -0.04 0.25 0.18 -0.55 8.46 8.30 1c4aA1 ARG 119 HA -0.07 0.09 0.97 -0.75 4.34 4.58 1c4aA1 ARG 119 HB2 -0.04 0.08 -0.03 -0.04 1.90 1.87 1c4aA1 ARG 119 HB3 -0.02 0.05 -0.09 -0.04 1.80 1.70 1c4aA1 ARG 119 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 1c4aA1 ARG 119 HG3 -0.06 0.01 -0.12 -0.04 1.67 1.46 1c4aA1 ARG 119 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1c4aA1 ARG 119 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 1c4aA1 ALA 120 H -0.03 0.07 0.07 -0.55 8.40 7.96 1c4aA1 ALA 120 HA 0.02 0.27 0.58 -0.75 4.34 4.46 1c4aA1 ALA 120 HB3 0.05 -0.01 -0.17 -0.04 1.41 1.24 1c4aA1 SER 121 H 0.03 0.22 0.19 -0.55 8.46 8.36 1c4aA1 SER 121 HA 0.02 0.09 0.57 -0.75 4.49 4.41 1c4aA1 SER 121 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 1c4aA1 SER 121 HB3 0.02 0.08 0.18 -0.04 3.93 4.17 1c4aA1 LYS 122 H 0.05 0.17 0.01 -0.55 8.42 8.09 1c4aA1 LYS 122 HA 0.05 0.20 0.68 -0.75 4.32 4.49 1c4aA1 LYS 122 HB2 0.05 0.02 -0.10 -0.04 1.87 1.79 1c4aA1 LYS 122 HB3 0.07 -0.03 0.04 -0.04 1.79 1.82 1c4aA1 LYS 122 HG2 0.08 0.13 -0.31 -0.04 1.46 1.32 1c4aA1 LYS 122 HG3 0.05 0.01 0.02 -0.04 1.46 1.49 1c4aA1 LYS 122 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1c4aA1 LYS 122 HD3 0.07 -0.03 -0.05 -0.04 1.68 1.63 1c4aA1 LYS 122 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1c4aA1 LYS 122 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94 1c4aA1 PRO 123 HA 0.13 -0.03 0.56 -0.51 4.44 4.58 1c4aA1 PRO 123 HB2 0.07 0.02 0.01 -0.04 2.28 2.34 1c4aA1 PRO 123 HB3 0.11 -0.01 0.03 -0.04 2.02 2.12 1c4aA1 PRO 123 HG2 0.07 0.04 0.03 -0.04 2.03 2.13 1c4aA1 PRO 123 HG3 0.07 0.03 -0.04 -0.04 2.03 2.06 1c4aA1 PRO 123 HD2 0.05 0.10 0.15 -0.04 3.68 3.94 1c4aA1 PRO 123 HD3 0.05 0.24 0.02 -0.04 3.65 3.92 1c4aA1 PHE 124 H 0.25 0.13 0.15 -0.55 8.34 8.32 1c4aA1 PHE 124 HA 0.02 0.06 0.55 -0.75 4.62 4.50 1c4aA1 PHE 124 HB2 0.03 0.24 -0.18 -0.04 3.15 3.20 1c4aA1 PHE 124 HB3 0.02 0.13 0.02 -0.04 3.06 3.19 1c4aA1 PHE 124 HD2 -0.04 -0.00 -0.20 -0.04 7.28 7.00 1c4aA1 PHE 124 HE2 -0.18 -0.05 -0.05 -0.04 7.38 7.06 1c4aA1 PHE 124 HZ -0.34 -0.05 -0.04 -0.04 7.32 6.85 1c4aA1 LEU 125 H -0.21 0.23 -0.01 -0.55 8.37 7.83 1c4aA1 LEU 125 HA -0.20 0.16 0.70 -0.75 4.35 4.25 1c4aA1 LEU 125 HB2 -0.05 0.09 -0.08 -0.04 1.64 1.57 1c4aA1 LEU 125 HB3 -0.08 -0.02 0.08 -0.04 1.64 1.58 1c4aA1 LEU 125 HG -0.04 0.01 -0.07 -0.04 1.64 1.50 1c4aA1 LEU 125 HD13 0.03 0.05 -0.28 -0.04 0.93 0.69 1c4aA1 LEU 125 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1c4aA1 PRO 126 HA -0.19 0.03 0.48 -0.51 4.44 4.25 1c4aA1 PRO 126 HB2 0.02 0.02 -0.15 -0.04 2.28 2.14 1c4aA1 PRO 126 HB3 -0.36 0.06 0.01 -0.04 2.02 1.69 1c4aA1 PRO 126 HG2 -0.22 -0.02 -0.08 -0.04 2.03 1.68 1c4aA1 PRO 126 HG3 -0.53 0.02 -0.06 -0.04 2.03 1.41 1c4aA1 PRO 126 HD2 -0.39 0.16 -0.02 -0.04 3.68 3.38 1c4aA1 PRO 126 HD3 -1.49 0.12 -0.26 -0.04 3.65 1.98 1c4aA1 LYS 127 H -0.03 0.13 0.17 -0.55 8.42 8.13 1c4aA1 LYS 127 HA -0.03 0.17 0.50 -0.75 4.32 4.20 1c4aA1 LYS 127 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.92 1c4aA1 LYS 127 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 1c4aA1 LYS 127 HG2 -0.03 0.05 0.07 -0.04 1.46 1.51 1c4aA1 LYS 127 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.46 1c4aA1 LYS 127 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1c4aA1 LYS 127 HD3 -0.02 0.02 0.09 -0.04 1.68 1.73 1c4aA1 LYS 127 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1c4aA1 LYS 127 HE3 -0.03 0.09 -0.07 -0.04 2.99 2.94 1c4aA1 ASP 128 H 0.03 0.13 -0.19 -0.55 8.40 7.83 1c4aA1 ASP 128 HA 0.03 0.14 0.74 -0.75 4.63 4.78 1c4aA1 ASP 128 HB2 0.01 0.11 -0.21 -0.04 2.71 2.59 1c4aA1 ASP 128 HB3 0.03 -0.01 0.09 -0.04 2.70 2.76 1c4aA1 LYS 129 H 0.06 0.26 0.06 -0.55 8.42 8.23 1c4aA1 LYS 129 HA 0.37 0.15 0.64 -0.75 4.32 4.72 1c4aA1 LYS 129 HB2 0.06 0.06 0.06 -0.04 1.87 2.01 1c4aA1 LYS 129 HB3 0.11 -0.05 0.07 -0.04 1.79 1.87 1c4aA1 LYS 129 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.34 1c4aA1 LYS 129 HG3 0.00 0.08 -0.14 -0.04 1.46 1.36 1c4aA1 LYS 129 HD2 -0.03 0.07 -0.06 -0.04 1.69 1.63 1c4aA1 LYS 129 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1c4aA1 LYS 129 HE2 0.00 0.06 -0.04 -0.04 2.99 2.97 1c4aA1 LYS 129 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 1c4aA1 THR 130 H 0.05 0.11 -0.20 -0.55 8.28 7.70 1c4aA1 THR 130 HA 0.05 0.06 0.28 -0.75 4.39 4.02 1c4aA1 THR 130 HB 0.01 0.08 0.03 -0.04 4.32 4.40 1c4aA1 THR 130 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 1c4aA1 GLU 131 H -0.07 0.13 -0.24 -0.55 8.60 7.87 1c4aA1 GLU 131 HA -0.09 0.11 0.35 -0.75 4.29 3.91 1c4aA1 GLU 131 HB2 -0.62 0.02 -0.07 -0.04 2.09 1.39 1c4aA1 GLU 131 HB3 -0.22 0.04 0.05 -0.04 1.99 1.81 1c4aA1 GLU 131 HG2 -0.15 0.04 0.00 -0.04 2.34 2.20 1c4aA1 GLU 131 HG3 -0.10 -0.03 0.01 -0.04 2.34 2.18 1c4aA1 TYR 132 H -0.00 0.20 -0.29 -0.55 8.29 7.64 1c4aA1 TYR 132 HA 0.05 0.13 0.58 -0.75 4.56 4.57 1c4aA1 TYR 132 HB2 0.05 0.15 0.07 -0.04 3.06 3.29 1c4aA1 TYR 132 HB3 0.06 -0.32 0.03 -0.04 2.98 2.71 1c4aA1 TYR 132 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.13 1c4aA1 TYR 132 HE2 0.09 0.06 -0.02 -0.04 6.85 6.94 1c4aA1 VAL 133 H 0.10 0.30 -0.18 -0.55 8.24 7.92 1c4aA1 VAL 133 HA 0.09 0.22 0.88 -0.75 4.13 4.57 1c4aA1 VAL 133 HB 0.07 0.04 0.09 -0.04 2.12 2.28 1c4aA1 VAL 133 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.85 1c4aA1 VAL 133 HG23 0.09 -0.01 -0.02 -0.04 0.95 0.97 1c4aA1 ASP 134 H 0.08 0.62 0.38 -0.55 8.40 8.93 1c4aA1 ASP 134 HA 0.07 0.14 0.84 -0.75 4.63 4.92 1c4aA1 ASP 134 HB2 0.09 0.16 -0.07 -0.04 2.71 2.85 1c4aA1 ASP 134 HB3 0.14 -0.13 0.24 -0.04 2.70 2.90 1c4aA1 GLU 135 H 0.06 0.24 0.12 -0.55 8.60 8.48 1c4aA1 GLU 135 HA 0.06 0.18 0.96 -0.75 4.29 4.74 1c4aA1 GLU 135 HB2 0.05 0.05 0.03 -0.04 2.09 2.17 1c4aA1 GLU 135 HB3 0.05 0.06 0.18 -0.04 1.99 2.23 1c4aA1 GLU 135 HG2 0.05 -0.07 -0.19 -0.04 2.34 2.08 1c4aA1 GLU 135 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 1c4aA1 ARG 136 H 0.08 0.03 0.05 -0.55 8.46 8.06 1c4aA1 ARG 136 HA 0.06 0.18 0.42 -0.75 4.34 4.25 1c4aA1 ARG 136 HB2 0.08 -0.12 0.10 -0.04 1.90 1.92 1c4aA1 ARG 136 HB3 0.06 0.05 0.09 -0.04 1.80 1.96 1c4aA1 ARG 136 HG2 0.04 0.09 0.06 -0.04 1.67 1.82 1c4aA1 ARG 136 HG3 0.05 -0.12 0.12 -0.04 1.67 1.69 1c4aA1 ARG 136 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 1c4aA1 ARG 136 HD3 0.03 0.08 0.04 -0.04 3.22 3.33 1c4aA1 SER 137 H 0.11 0.06 -0.20 -0.55 8.46 7.89 1c4aA1 SER 137 HA 0.14 0.08 0.66 -0.75 4.49 4.62 1c4aA1 SER 137 HB2 0.19 -0.17 0.14 -0.04 3.95 4.07 1c4aA1 SER 137 HB3 0.09 0.60 0.22 -0.04 3.93 4.80 1c4aA1 LYS 138 H 0.19 0.10 0.17 -0.55 8.42 8.33 1c4aA1 LYS 138 HA 0.14 0.25 0.52 -0.75 4.32 4.47 1c4aA1 LYS 138 HB2 0.34 -0.13 0.07 -0.04 1.87 2.12 1c4aA1 LYS 138 HB3 0.15 0.10 -0.07 -0.04 1.79 1.92 1c4aA1 LYS 138 HG2 0.07 0.10 0.02 -0.04 1.46 1.61 1c4aA1 LYS 138 HG3 0.13 -0.03 0.05 -0.04 1.46 1.56 1c4aA1 LYS 138 HD2 -0.03 -0.09 0.02 -0.04 1.69 1.55 1c4aA1 LYS 138 HD3 -0.16 0.06 0.01 -0.04 1.68 1.55 1c4aA1 LYS 138 HE2 -0.05 0.06 0.03 -0.04 2.99 2.99 1c4aA1 LYS 138 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1c4aA1 SER 139 H 0.10 -0.17 -0.23 -0.55 8.46 7.62 1c4aA1 SER 139 HA 0.02 0.29 0.98 -0.75 4.49 5.02 1c4aA1 SER 139 HB2 0.01 -0.13 0.02 -0.04 3.95 3.81 1c4aA1 SER 139 HB3 -0.01 -0.07 -0.16 -0.04 3.93 3.64 1c4aA1 LEU 140 H -0.01 -0.04 0.05 -0.55 8.37 7.82 1c4aA1 LEU 140 HA -0.09 0.32 1.05 -0.75 4.35 4.88 1c4aA1 LEU 140 HB2 -0.27 -0.14 0.08 -0.04 1.64 1.26 1c4aA1 LEU 140 HB3 -0.40 0.11 -0.10 -0.04 1.64 1.22 1c4aA1 LEU 140 HG -0.25 0.11 -0.03 -0.04 1.64 1.43 1c4aA1 LEU 140 HD13 -0.13 -0.03 -0.25 -0.04 0.93 0.47 1c4aA1 LEU 140 HD23 -0.73 -0.03 -0.08 -0.04 0.89 0.01 1c4aA1 THR 141 H -0.05 0.76 0.26 -0.55 8.28 8.70 1c4aA1 THR 141 HA 0.03 0.26 0.92 -0.75 4.39 4.84 1c4aA1 THR 141 HB 0.03 0.06 0.11 -0.04 4.32 4.48 1c4aA1 THR 141 HG23 0.04 -0.03 -0.17 -0.04 1.22 1.02 1c4aA1 VAL 142 H 0.06 0.59 0.40 -0.55 8.24 8.74 1c4aA1 VAL 142 HA 0.03 0.31 1.03 -0.75 4.13 4.74 1c4aA1 VAL 142 HB 0.11 0.01 0.17 -0.04 2.12 2.37 1c4aA1 VAL 142 HG13 0.08 -0.00 -0.05 -0.04 0.97 0.96 1c4aA1 VAL 142 HG23 0.16 -0.02 -0.14 -0.04 0.95 0.92 1c4aA1 ASP 143 H 0.03 0.59 0.24 -0.55 8.40 8.71 1c4aA1 ASP 143 HA 0.07 0.19 0.73 -0.75 4.63 4.87 1c4aA1 ASP 143 HB2 0.03 0.08 0.00 -0.04 2.71 2.78 1c4aA1 ASP 143 HB3 0.00 0.04 0.19 -0.04 2.70 2.90 1c4aA1 ARG 144 H 0.14 0.78 0.12 -0.55 8.46 8.94 1c4aA1 ARG 144 HA 0.05 -0.06 0.50 -0.75 4.34 4.08 1c4aA1 ARG 144 HB2 0.30 0.06 0.21 -0.04 1.90 2.43 1c4aA1 ARG 144 HB3 0.19 0.06 0.21 -0.04 1.80 2.22 1c4aA1 ARG 144 HG2 0.09 -0.15 0.12 -0.04 1.67 1.69 1c4aA1 ARG 144 HG3 0.11 0.05 0.10 -0.04 1.67 1.89 1c4aA1 ARG 144 HD2 0.11 0.12 0.10 -0.04 3.22 3.51 1c4aA1 ARG 144 HD3 0.11 -0.04 0.12 -0.04 3.22 3.36 1c4aA1 THR 145 H -0.00 0.04 -0.42 -0.55 8.28 7.35 1c4aA1 THR 145 HA -0.16 0.18 0.53 -0.75 4.39 4.18 1c4aA1 THR 145 HB -0.08 -0.07 0.01 -0.04 4.32 4.14 1c4aA1 THR 145 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.99 1c4aA1 LYS 146 H -0.09 0.31 -0.10 -0.55 8.42 7.98 1c4aA1 LYS 146 HA -0.60 0.16 0.75 -0.75 4.32 3.87 1c4aA1 LYS 146 HB2 -0.08 0.20 0.06 -0.04 1.87 2.01 1c4aA1 LYS 146 HB3 -0.07 -0.28 0.07 -0.04 1.79 1.47 1c4aA1 LYS 146 HG2 -0.07 -0.07 -0.02 -0.04 1.46 1.26 1c4aA1 LYS 146 HG3 -0.30 0.00 0.06 -0.04 1.46 1.18 1c4aA1 LYS 146 HD2 -0.22 -0.01 -0.31 -0.04 1.69 1.11 1c4aA1 LYS 146 HD3 -0.09 0.02 -0.07 -0.04 1.68 1.50 1c4aA1 LYS 146 HE2 -0.09 0.05 0.02 -0.04 2.99 2.93 1c4aA1 LYS 146 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.90 1c4aA1 CYS 147 H -0.06 0.25 -0.33 -0.55 8.50 7.82 1c4aA1 CYS 147 HA -0.03 -0.11 0.50 -0.75 4.58 4.19 1c4aA1 CYS 147 HB2 0.01 -0.06 0.12 -0.04 2.97 3.00 1c4aA1 CYS 147 HB3 0.01 0.27 0.26 -0.04 2.97 3.47 1c4aA1 LEU 148 H -0.06 0.02 0.22 -0.55 8.37 8.00 1c4aA1 LEU 148 HA -0.08 0.38 0.82 -0.75 4.35 4.71 1c4aA1 LEU 148 HB2 -0.20 0.07 0.15 -0.04 1.64 1.61 1c4aA1 LEU 148 HB3 -0.28 0.12 -0.07 -0.04 1.64 1.37 1c4aA1 LEU 148 HG -0.75 0.03 -0.00 -0.04 1.64 0.87 1c4aA1 LEU 148 HD13 -0.14 -0.02 0.05 -0.04 0.93 0.78 1c4aA1 LEU 148 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1c4aA1 LEU 149 H 0.01 0.17 -0.40 -0.55 8.37 7.60 1c4aA1 LEU 149 HA 0.07 -0.28 0.27 -0.75 4.35 3.65 1c4aA1 LEU 149 HB2 0.22 -0.02 0.07 -0.04 1.64 1.86 1c4aA1 LEU 149 HB3 0.10 -0.02 0.05 -0.04 1.64 1.73 1c4aA1 LEU 149 HG 0.03 0.08 -0.09 -0.04 1.64 1.63 1c4aA1 LEU 149 HD13 0.07 0.01 0.00 -0.04 0.93 0.97 1c4aA1 LEU 149 HD23 0.04 0.05 0.00 -0.04 0.89 0.94 1c4aA1 CYS 150 H 0.04 -0.04 -0.16 -0.55 8.50 7.79 1c4aA1 CYS 150 HA 0.07 0.25 0.58 -0.75 4.58 4.72 1c4aA1 CYS 150 HB2 0.05 -0.02 0.07 -0.04 2.97 3.03 1c4aA1 CYS 150 HB3 0.02 0.13 0.01 -0.04 2.97 3.08 1c4aA1 GLY 151 H 0.10 -0.04 -0.16 -0.55 8.43 7.79 1c4aA1 GLY 151 HA2 0.03 -0.03 0.22 -0.51 4.01 3.72 1c4aA1 GLY 151 HA3 0.28 0.25 0.43 -0.51 4.01 4.46 1c4aA1 ARG 152 H 0.02 0.05 -0.21 -0.55 8.46 7.77 1c4aA1 ARG 152 HA -0.02 0.21 0.35 -0.75 4.34 4.12 1c4aA1 ARG 152 HB2 -0.01 -0.11 0.06 -0.04 1.90 1.80 1c4aA1 ARG 152 HB3 -0.02 0.14 -0.03 -0.04 1.80 1.84 1c4aA1 ARG 152 HG2 -0.03 0.04 -0.08 -0.04 1.67 1.56 1c4aA1 ARG 152 HG3 0.01 0.00 -0.10 -0.04 1.67 1.54 1c4aA1 ARG 152 HD2 0.02 0.17 -0.09 -0.04 3.22 3.29 1c4aA1 ARG 152 HD3 0.02 -0.15 0.01 -0.04 3.22 3.06 1c4aA1 CYS 153 H -0.05 0.04 -0.17 -0.55 8.50 7.77 1c4aA1 CYS 153 HA -0.05 0.12 0.49 -0.75 4.58 4.38 1c4aA1 CYS 153 HB2 -0.05 -0.07 -0.06 -0.04 2.97 2.75 1c4aA1 CYS 153 HB3 -0.04 0.18 0.01 -0.04 2.97 3.08 1c4aA1 VAL 154 H -0.16 0.08 -0.33 -0.55 8.24 7.28 1c4aA1 VAL 154 HA -0.11 0.10 0.38 -0.75 4.13 3.75 1c4aA1 VAL 154 HB -0.27 0.13 0.05 -0.04 2.12 1.98 1c4aA1 VAL 154 HG13 -0.11 0.08 -0.06 -0.04 0.97 0.84 1c4aA1 VAL 154 HG23 -0.71 -0.03 -0.28 -0.04 0.95 -0.11 1c4aA1 ASN 155 H -0.05 0.50 -0.15 -0.55 8.53 8.28 1c4aA1 ASN 155 HA -0.03 0.07 0.43 -0.75 4.76 4.48 1c4aA1 ASN 155 HB2 -0.04 0.06 0.14 -0.04 2.88 2.99 1c4aA1 ASN 155 HB3 -0.06 0.04 -0.03 -0.04 2.79 2.70 1c4aA1 ASN 155 HD21 0.07 0.01 -0.00 -0.04 7.03 7.07 1c4aA1 ASN 155 HD22 0.04 -0.07 0.03 -0.04 7.74 7.70 1c4aA1 ALA 156 H -0.07 0.63 -0.05 -0.55 8.40 8.36 1c4aA1 ALA 156 HA -0.10 0.06 0.43 -0.75 4.34 3.97 1c4aA1 ALA 156 HB3 -0.07 0.01 0.06 -0.04 1.41 1.36 1c4aA1 CYS 157 H -0.09 0.61 -0.27 -0.55 8.50 8.20 1c4aA1 CYS 157 HA -0.07 -0.09 0.48 -0.75 4.58 4.14 1c4aA1 CYS 157 HB2 -0.05 0.02 0.12 -0.04 2.97 3.02 1c4aA1 CYS 157 HB3 -0.10 0.30 0.16 -0.04 2.97 3.29 1c4aA1 GLY 158 H -0.24 0.54 -0.18 -0.55 8.43 8.01 1c4aA1 GLY 158 HA2 -0.97 -0.12 0.49 -0.51 4.01 2.90 1c4aA1 GLY 158 HA3 -0.65 0.18 0.36 -0.51 4.01 3.38 1c4aA1 LYS 159 H -0.16 0.58 0.02 -0.55 8.42 8.31 1c4aA1 LYS 159 HA -0.09 0.12 0.47 -0.75 4.32 4.06 1c4aA1 LYS 159 HB2 -0.13 -0.06 0.12 -0.04 1.87 1.76 1c4aA1 LYS 159 HB3 -0.12 -0.02 0.01 -0.04 1.79 1.62 1c4aA1 LYS 159 HG2 -0.09 0.15 0.08 -0.04 1.46 1.55 1c4aA1 LYS 159 HG3 -0.10 0.01 0.04 -0.04 1.46 1.36 1c4aA1 LYS 159 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.57 1c4aA1 LYS 159 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1c4aA1 LYS 159 HE2 -0.07 0.27 0.07 -0.04 2.99 3.22 1c4aA1 LYS 159 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1c4aA1 ASN 160 H -0.12 0.56 0.02 -0.55 8.53 8.44 1c4aA1 ASN 160 HA -0.22 0.11 0.69 -0.75 4.76 4.59 1c4aA1 ASN 160 HB2 -0.06 0.18 0.22 -0.04 2.88 3.18 1c4aA1 ASN 160 HB3 0.02 -0.14 0.08 -0.04 2.79 2.70 1c4aA1 ASN 160 HD21 -0.13 0.00 0.05 -0.04 7.03 6.91 1c4aA1 ASN 160 HD22 -0.12 0.27 0.20 -0.04 7.74 8.05 1c4aA1 THR 161 H -0.05 0.45 0.01 -0.55 8.28 8.15 1c4aA1 THR 161 HA 0.10 0.10 1.01 -0.75 4.39 4.84 1c4aA1 THR 161 HB 0.08 0.05 0.11 -0.04 4.32 4.52 1c4aA1 THR 161 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.17 1c4aA1 GLU 162 H -0.09 0.27 0.01 -0.55 8.60 8.23 1c4aA1 GLU 162 HA -0.23 0.15 0.41 -0.75 4.29 3.87 1c4aA1 GLU 162 HB2 0.17 0.14 0.08 -0.04 2.09 2.43 1c4aA1 GLU 162 HB3 -0.08 0.01 0.24 -0.04 1.99 2.12 1c4aA1 GLU 162 HG2 0.05 -0.05 -0.13 -0.04 2.34 2.17 1c4aA1 GLU 162 HG3 0.08 0.00 0.01 -0.04 2.34 2.39 1c4aA1 THR 163 H 0.03 -0.09 -0.43 -0.55 8.28 7.25 1c4aA1 THR 163 HA 0.06 0.30 0.62 -0.75 4.39 4.62 1c4aA1 THR 163 HB 0.32 0.11 -0.05 -0.04 4.32 4.65 1c4aA1 THR 163 HG23 0.21 0.04 -0.06 -0.04 1.22 1.37 1c4aA1 TYR 164 H -0.12 0.01 -0.20 -0.55 8.29 7.43 1c4aA1 TYR 164 HA 0.01 -0.02 0.17 -0.75 4.56 3.97 1c4aA1 TYR 164 HB2 0.01 0.26 -0.13 -0.04 3.06 3.15 1c4aA1 TYR 164 HB3 0.01 0.01 0.15 -0.04 2.98 3.11 1c4aA1 TYR 164 HD2 -0.02 0.10 -0.23 -0.04 7.15 6.96 1c4aA1 TYR 164 HE2 -0.02 0.04 0.00 -0.04 6.85 6.83 1c4aA1 ALA 165 H 0.09 -0.08 -0.31 -0.55 8.40 7.55 1c4aA1 ALA 165 HA 0.09 0.20 0.35 -0.75 4.34 4.23 1c4aA1 ALA 165 HB3 0.13 -0.02 -0.07 -0.04 1.41 1.40 1c4aA1 MET 166 H 0.06 -0.01 -0.22 -0.55 8.47 7.76 1c4aA1 MET 166 HA 0.15 0.14 0.58 -0.75 4.52 4.63 1c4aA1 MET 166 HB2 0.08 -0.13 -0.07 -0.04 2.15 1.99 1c4aA1 MET 166 HB3 -0.01 0.03 -0.02 -0.04 2.03 1.98 1c4aA1 MET 166 HG2 -0.03 -0.14 -0.36 -0.04 2.63 2.05 1c4aA1 MET 166 HG3 -0.08 0.07 -0.34 -0.04 2.56 2.17 1c4aA1 MET 166 HE3 -0.02 -0.03 -0.14 -0.04 2.10 1.87 1c4aA1 LYS 167 H -0.01 0.68 0.20 -0.55 8.42 8.74 1c4aA1 LYS 167 HA -0.03 0.15 0.88 -0.75 4.32 4.56 1c4aA1 LYS 167 HB2 0.00 0.03 -0.17 -0.04 1.87 1.69 1c4aA1 LYS 167 HB3 0.05 0.10 0.01 -0.04 1.79 1.90 1c4aA1 LYS 167 HG2 0.07 0.08 -0.14 -0.04 1.46 1.44 1c4aA1 LYS 167 HG3 0.04 -0.06 -0.50 -0.04 1.46 0.89 1c4aA1 LYS 167 HD2 0.00 -0.13 -0.10 -0.04 1.69 1.42 1c4aA1 LYS 167 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1c4aA1 LYS 167 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 1c4aA1 LYS 167 HE3 0.01 -0.08 0.02 -0.04 2.99 2.89 1c4aA1 PHE 168 H 0.11 0.17 0.15 -0.55 8.34 8.22 1c4aA1 PHE 168 HA 0.03 0.16 0.87 -0.75 4.62 4.92 1c4aA1 PHE 168 HB2 0.02 -0.02 0.15 -0.04 3.15 3.26 1c4aA1 PHE 168 HB3 0.02 0.09 -0.00 -0.04 3.06 3.13 1c4aA1 PHE 168 HD2 0.03 0.07 0.00 -0.04 7.28 7.34 1c4aA1 PHE 168 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 1c4aA1 PHE 168 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 1c4aA1 LEU 169 H 0.15 0.72 0.27 -0.55 8.37 8.96 1c4aA1 LEU 169 HA 0.06 0.16 0.83 -0.75 4.35 4.65 1c4aA1 LEU 169 HB2 0.04 -0.02 -0.19 -0.04 1.64 1.42 1c4aA1 LEU 169 HB3 0.02 0.03 -0.12 -0.04 1.64 1.53 1c4aA1 LEU 169 HG 0.01 -0.00 -0.52 -0.04 1.64 1.09 1c4aA1 LEU 169 HD13 -0.03 0.07 -0.29 -0.04 0.93 0.63 1c4aA1 LEU 169 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 1c4aA1 ASN 170 H 0.03 0.19 0.09 -0.55 8.53 8.30 1c4aA1 ASN 170 HA 0.03 0.32 0.88 -0.75 4.76 5.24 1c4aA1 ASN 170 HB2 0.02 0.04 -0.07 -0.04 2.88 2.82 1c4aA1 ASN 170 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 1c4aA1 ASN 170 HD21 0.01 -0.10 -0.17 -0.04 7.03 6.72 1c4aA1 ASN 170 HD22 0.01 0.09 -0.28 -0.04 7.74 7.52 1c4aA1 LYS 171 H 0.02 0.87 0.13 -0.55 8.42 8.88 1c4aA1 LYS 171 HA 0.00 0.10 0.86 -0.75 4.32 4.53 1c4aA1 LYS 171 HB2 0.01 -0.04 -0.18 -0.04 1.87 1.62 1c4aA1 LYS 171 HB3 0.02 0.04 0.06 -0.04 1.79 1.86 1c4aA1 LYS 171 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.24 1c4aA1 LYS 171 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 1c4aA1 LYS 171 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 1c4aA1 LYS 171 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 1c4aA1 LYS 171 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1c4aA1 LYS 171 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1c4aA1 ASN 172 H 0.00 0.19 0.05 -0.55 8.53 8.22 1c4aA1 ASN 172 HA 0.00 0.04 0.32 -0.75 4.76 4.37 1c4aA1 ASN 172 HB2 0.00 0.15 0.12 -0.04 2.88 3.11 1c4aA1 ASN 172 HB3 0.00 0.03 0.16 -0.04 2.79 2.94 1c4aA1 ASN 172 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.01 1c4aA1 ASN 172 HD22 -0.00 -0.00 0.05 -0.04 7.74 7.75 1c4aA1 GLY 173 H 0.01 0.06 -0.15 -0.55 8.43 7.80 1c4aA1 GLY 173 HA2 0.01 -0.01 0.25 -0.51 4.01 3.74 1c4aA1 GLY 173 HA3 0.01 0.12 0.39 -0.51 4.01 4.02 1c4aA1 LYS 174 H 0.02 0.29 -0.80 -0.55 8.42 7.37 1c4aA1 LYS 174 HA 0.02 0.18 0.89 -0.75 4.32 4.65 1c4aA1 LYS 174 HB2 0.03 0.16 0.02 -0.04 1.87 2.03 1c4aA1 LYS 174 HB3 0.04 0.00 0.00 -0.04 1.79 1.79 1c4aA1 LYS 174 HG2 0.02 0.08 -0.14 -0.04 1.46 1.38 1c4aA1 LYS 174 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.43 1c4aA1 LYS 174 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1c4aA1 LYS 174 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 1c4aA1 LYS 174 HE2 0.02 0.01 -0.05 -0.04 2.99 2.94 1c4aA1 LYS 174 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 1c4aA1 THR 175 H 0.03 0.18 0.16 -0.55 8.28 8.09 1c4aA1 THR 175 HA 0.06 0.29 1.01 -0.75 4.39 4.98 1c4aA1 THR 175 HB 0.02 -0.00 0.15 -0.04 4.32 4.45 1c4aA1 THR 175 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.19 1c4aA1 ILE 176 H 0.09 0.54 0.33 -0.55 8.25 8.66 1c4aA1 ILE 176 HA 0.09 0.17 0.79 -0.75 4.18 4.48 1c4aA1 ILE 176 HB 0.07 0.02 0.16 -0.04 1.89 2.10 1c4aA1 ILE 176 HG12 0.04 0.00 -0.15 -0.04 1.49 1.34 1c4aA1 ILE 176 HG13 0.05 -0.12 -0.29 -0.04 1.21 0.81 1c4aA1 ILE 176 HG23 0.06 0.02 -0.17 -0.04 0.93 0.80 1c4aA1 ILE 176 HD13 0.02 0.03 -0.12 -0.04 0.88 0.77 1c4aA1 ILE 177 H 0.07 0.14 0.20 -0.55 8.25 8.12 1c4aA1 ILE 177 HA 0.01 0.35 1.08 -0.75 4.18 4.87 1c4aA1 ILE 177 HB -0.04 -0.04 0.03 -0.04 1.89 1.80 1c4aA1 ILE 177 HG12 0.01 -0.11 -0.00 -0.04 1.49 1.34 1c4aA1 ILE 177 HG13 0.05 0.02 0.14 -0.04 1.21 1.39 1c4aA1 ILE 177 HG23 -0.16 -0.02 -0.09 -0.04 0.93 0.62 1c4aA1 ILE 177 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 1c4aA1 GLY 178 H 0.00 0.62 0.30 -0.55 8.43 8.81 1c4aA1 GLY 178 HA2 0.17 -0.06 0.26 -0.51 4.01 3.87 1c4aA1 GLY 178 HA3 -0.03 0.17 0.51 -0.51 4.01 4.14 1c4aA1 ALA 179 H -0.68 0.17 0.07 -0.55 8.40 7.42 1c4aA1 ALA 179 HA -0.28 0.32 0.59 -0.75 4.34 4.22 1c4aA1 ALA 179 HB3 -0.83 0.04 -0.05 -0.04 1.41 0.53 1c4aA1 GLU 180 H -0.12 0.11 0.14 -0.55 8.60 8.20 1c4aA1 GLU 180 HA -0.05 0.05 0.43 -0.75 4.29 3.96 1c4aA1 GLU 180 HB2 -0.03 0.02 0.17 -0.04 2.09 2.21 1c4aA1 GLU 180 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1c4aA1 GLU 180 HG2 -0.03 0.02 -0.05 -0.04 2.34 2.24 1c4aA1 GLU 180 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 1c4aA1 ASP 181 H -0.04 0.15 0.17 -0.55 8.40 8.14 1c4aA1 ASP 181 HA -0.03 0.04 0.30 -0.75 4.63 4.19 1c4aA1 ASP 181 HB2 -0.04 0.12 -0.09 -0.04 2.71 2.66 1c4aA1 ASP 181 HB3 -0.03 0.04 0.14 -0.04 2.70 2.81 1c4aA1 GLU 182 H -0.07 0.29 -0.36 -0.55 8.60 7.91 1c4aA1 GLU 182 HA -0.11 -0.01 0.13 -0.75 4.29 3.54 1c4aA1 GLU 182 HB2 -0.03 -0.07 -0.21 -0.04 2.09 1.74 1c4aA1 GLU 182 HB3 -0.03 0.12 0.03 -0.04 1.99 2.07 1c4aA1 GLU 182 HG2 -0.04 -0.01 0.07 -0.04 2.34 2.32 1c4aA1 GLU 182 HG3 -0.03 -0.04 -0.05 -0.04 2.34 2.19 1c4aA1 LYS 183 H -0.12 0.40 -0.57 -0.55 8.42 7.58 1c4aA1 LYS 183 HA -0.06 0.13 0.50 -0.75 4.32 4.14 1c4aA1 LYS 183 HB2 -0.11 -0.03 -0.15 -0.04 1.87 1.54 1c4aA1 LYS 183 HB3 -0.05 -0.10 0.06 -0.04 1.79 1.66 1c4aA1 LYS 183 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 1c4aA1 LYS 183 HG3 -0.06 0.10 -0.08 -0.04 1.46 1.38 1c4aA1 LYS 183 HD2 -0.06 -0.05 -0.16 -0.04 1.69 1.39 1c4aA1 LYS 183 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1c4aA1 LYS 183 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1c4aA1 LYS 183 HE3 -0.04 -0.05 -0.09 -0.04 2.99 2.76 1c4aA1 CYS 184 H -0.03 0.18 0.10 -0.55 8.50 8.20 1c4aA1 CYS 184 HA 0.04 0.03 0.56 -0.75 4.58 4.45 1c4aA1 CYS 184 HB2 0.04 0.12 0.10 -0.04 2.97 3.19 1c4aA1 CYS 184 HB3 0.03 0.05 0.11 -0.04 2.97 3.12 1c4aA1 PHE 185 H 0.32 0.14 0.10 -0.55 8.34 8.35 1c4aA1 PHE 185 HA -0.01 0.09 0.31 -0.75 4.62 4.27 1c4aA1 PHE 185 HB2 -0.00 -0.05 0.10 -0.04 3.15 3.16 1c4aA1 PHE 185 HB3 -0.02 -0.06 -0.03 -0.04 3.06 2.91 1c4aA1 PHE 185 HD2 0.00 -0.04 0.00 -0.04 7.28 7.20 1c4aA1 PHE 185 HE2 -0.00 0.05 -0.12 -0.04 7.38 7.26 1c4aA1 PHE 185 HZ -0.01 0.02 -0.11 -0.04 7.32 7.18 1c4aA1 ASP 186 H 0.15 0.01 -0.31 -0.55 8.40 7.70 1c4aA1 ASP 186 HA -0.06 0.08 0.29 -0.75 4.63 4.20 1c4aA1 ASP 186 HB2 0.13 0.04 -0.01 -0.04 2.71 2.84 1c4aA1 ASP 186 HB3 0.21 0.15 0.03 -0.04 2.70 3.04 1c4aA1 ASP 187 H 0.03 0.23 -0.39 -0.55 8.40 7.72 1c4aA1 ASP 187 HA 0.01 0.19 0.65 -0.75 4.63 4.74 1c4aA1 ASP 187 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 1c4aA1 ASP 187 HB3 -0.00 0.03 0.16 -0.04 2.70 2.85 1c4aA1 THR 188 H -0.01 0.33 -0.39 -0.55 8.28 7.66 1c4aA1 THR 188 HA -0.04 0.25 0.84 -0.75 4.39 4.68 1c4aA1 THR 188 HB -0.04 -0.09 0.20 -0.04 4.32 4.35 1c4aA1 THR 188 HG23 -0.10 0.02 -0.15 -0.04 1.22 0.95 1c4aA1 ASN 189 H -0.02 0.12 0.11 -0.55 8.53 8.19 1c4aA1 ASN 189 HA -0.07 0.25 0.41 -0.75 4.76 4.60 1c4aA1 ASN 189 HB2 0.06 -0.06 0.06 -0.04 2.88 2.90 1c4aA1 ASN 189 HB3 0.06 -0.01 0.08 -0.04 2.79 2.89 1c4aA1 ASN 189 HD21 -0.19 0.08 0.02 -0.04 7.03 6.90 1c4aA1 ASN 189 HD22 -0.05 -0.04 0.03 -0.04 7.74 7.64 1c4aA1 CYS 190 H 0.05 0.05 -0.52 -0.55 8.50 7.53 1c4aA1 CYS 190 HA 0.11 -0.15 0.40 -0.75 4.58 4.19 1c4aA1 CYS 190 HB2 0.20 0.00 0.04 -0.04 2.97 3.17 1c4aA1 CYS 190 HB3 0.11 0.44 -0.00 -0.04 2.97 3.47 1c4aA1 LEU 191 H 0.05 -0.04 0.18 -0.55 8.37 8.02 1c4aA1 LEU 191 HA -0.04 0.40 0.71 -0.75 4.35 4.66 1c4aA1 LEU 191 HB2 0.01 -0.30 0.07 -0.04 1.64 1.38 1c4aA1 LEU 191 HB3 0.01 0.14 0.24 -0.04 1.64 1.99 1c4aA1 LEU 191 HG 0.08 -0.11 0.10 -0.04 1.64 1.67 1c4aA1 LEU 191 HD13 0.04 0.01 0.00 -0.04 0.93 0.95 1c4aA1 LEU 191 HD23 0.13 0.12 -0.09 -0.04 0.89 1.00 1c4aA1 LEU 192 H -0.02 0.04 -0.19 -0.55 8.37 7.66 1c4aA1 LEU 192 HA -0.07 -0.03 0.15 -0.75 4.35 3.65 1c4aA1 LEU 192 HB2 -0.11 0.25 -0.08 -0.04 1.64 1.65 1c4aA1 LEU 192 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 1c4aA1 LEU 192 HG -0.16 0.19 -0.49 -0.04 1.64 1.14 1c4aA1 LEU 192 HD13 -0.41 0.03 -0.10 -0.04 0.93 0.42 1c4aA1 LEU 192 HD23 -0.01 -0.05 -0.17 -0.04 0.89 0.62 1c4aA1 CYS 193 H -0.02 0.05 -0.29 -0.55 8.50 7.68 1c4aA1 CYS 193 HA -0.02 0.02 0.31 -0.75 4.58 4.14 1c4aA1 CYS 193 HB2 -0.01 0.04 0.01 -0.04 2.97 2.97 1c4aA1 CYS 193 HB3 -0.00 0.09 0.01 -0.04 2.97 3.03 1c4aA1 GLY 194 H -0.06 0.03 -0.17 -0.55 8.43 7.68 1c4aA1 GLY 194 HA2 -0.08 0.05 0.23 -0.51 4.01 3.70 1c4aA1 GLY 194 HA3 -0.06 0.18 0.52 -0.51 4.01 4.15 1c4aA1 GLN 195 H -0.04 0.02 -0.16 -0.55 8.47 7.75 1c4aA1 GLN 195 HA -0.05 0.26 0.42 -0.75 4.36 4.24 1c4aA1 GLN 195 HB2 -0.04 -0.09 -0.05 -0.04 2.15 1.93 1c4aA1 GLN 195 HB3 -0.05 0.12 -0.01 -0.04 2.02 2.05 1c4aA1 GLN 195 HG2 -0.01 -0.17 -0.08 -0.04 2.40 2.09 1c4aA1 GLN 195 HG3 -0.00 0.05 0.01 -0.04 2.39 2.41 1c4aA1 GLN 195 HE21 -0.03 0.21 0.04 -0.04 6.97 7.15 1c4aA1 GLN 195 HE22 -0.04 -0.04 0.04 -0.04 7.69 7.61 1c4aA1 CYS 196 H -0.06 -0.08 -0.32 -0.55 8.50 7.49 1c4aA1 CYS 196 HA -0.05 0.15 0.57 -0.75 4.58 4.50 1c4aA1 CYS 196 HB2 -0.06 0.04 -0.05 -0.04 2.97 2.85 1c4aA1 CYS 196 HB3 -0.05 0.07 0.03 -0.04 2.97 2.98 1c4aA1 ILE 197 H -0.05 0.06 -0.26 -0.55 8.25 7.45 1c4aA1 ILE 197 HA 0.02 0.06 0.36 -0.75 4.18 3.86 1c4aA1 ILE 197 HB -0.04 0.25 0.18 -0.04 1.89 2.23 1c4aA1 ILE 197 HG12 -0.04 0.03 -0.31 -0.04 1.49 1.13 1c4aA1 ILE 197 HG13 -0.08 -0.26 -0.06 -0.04 1.21 0.77 1c4aA1 ILE 197 HG23 0.05 0.07 -0.12 -0.04 0.93 0.89 1c4aA1 ILE 197 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.63 1c4aA1 ILE 198 H -0.04 0.19 -0.17 -0.55 8.25 7.68 1c4aA1 ILE 198 HA -0.12 0.12 0.32 -0.75 4.18 3.75 1c4aA1 ILE 198 HB -0.05 -0.02 0.10 -0.04 1.89 1.88 1c4aA1 ILE 198 HG12 -0.10 0.06 0.10 -0.04 1.49 1.51 1c4aA1 ILE 198 HG13 -0.08 0.03 -0.08 -0.04 1.21 1.05 1c4aA1 ILE 198 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.77 1c4aA1 ILE 198 HD13 -0.24 -0.03 -0.13 -0.04 0.88 0.43 1c4aA1 ALA 199 H -0.00 0.14 -0.49 -0.55 8.40 7.49 1c4aA1 ALA 199 HA 0.01 0.14 0.65 -0.75 4.34 4.39 1c4aA1 ALA 199 HB3 -0.03 -0.04 -0.04 -0.04 1.41 1.25 1c4aA1 CYS 200 H 0.05 0.36 -0.35 -0.55 8.50 8.02 1c4aA1 CYS 200 HA -0.00 -0.09 0.54 -0.75 4.58 4.28 1c4aA1 CYS 200 HB2 0.01 -0.02 0.16 -0.04 2.97 3.08 1c4aA1 CYS 200 HB3 0.03 0.29 0.24 -0.04 2.97 3.49 1c4aA1 PRO 201 HA -0.03 0.24 0.70 -0.51 4.44 4.85 1c4aA1 PRO 201 HB2 0.03 -0.07 0.05 -0.04 2.28 2.25 1c4aA1 PRO 201 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 1c4aA1 PRO 201 HG2 -0.02 -0.06 0.05 -0.04 2.03 1.96 1c4aA1 PRO 201 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1c4aA1 PRO 201 HD2 -0.01 -0.12 0.29 -0.04 3.68 3.80 1c4aA1 PRO 201 HD3 0.00 0.34 0.29 -0.04 3.65 4.24 1c4aA1 VAL 202 H -0.03 -0.03 -0.16 -0.55 8.24 7.47 1c4aA1 VAL 202 HA 0.00 0.22 0.83 -0.75 4.13 4.43 1c4aA1 VAL 202 HB 0.08 -0.14 0.24 -0.04 2.12 2.26 1c4aA1 VAL 202 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 1c4aA1 VAL 202 HG23 -0.02 0.00 0.06 -0.04 0.95 0.95 1c4aA1 ALA 203 H 0.03 0.15 0.13 -0.55 8.40 8.16 1c4aA1 ALA 203 HA -0.02 0.28 0.64 -0.75 4.34 4.49 1c4aA1 ALA 203 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1c4aA1 ALA 204 H -0.01 0.01 -0.31 -0.55 8.40 7.55 1c4aA1 ALA 204 HA -0.01 0.17 0.42 -0.75 4.34 4.16 1c4aA1 ALA 204 HB3 -0.01 -0.02 -0.12 -0.04 1.41 1.22 1c4aA1 LEU 205 H -0.01 0.13 -0.11 -0.55 8.37 7.83 1c4aA1 LEU 205 HA -0.02 0.28 1.03 -0.75 4.35 4.88 1c4aA1 LEU 205 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 1c4aA1 LEU 205 HB3 -0.05 -0.05 -0.08 -0.04 1.64 1.41 1c4aA1 LEU 205 HG -0.01 -0.09 -0.15 -0.04 1.64 1.35 1c4aA1 LEU 205 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.63 1c4aA1 LEU 205 HD23 -0.06 0.03 -0.05 -0.04 0.89 0.77 1c4aA1 SER 206 H -0.03 0.60 0.35 -0.55 8.46 8.83 1c4aA1 SER 206 HA 0.02 0.13 0.76 -0.75 4.49 4.65 1c4aA1 SER 206 HB2 0.01 0.14 -0.40 -0.04 3.95 3.66 1c4aA1 SER 206 HB3 0.01 0.00 -0.08 -0.04 3.93 3.82 1c4aA1 GLU 207 H 0.01 0.13 0.16 -0.55 8.60 8.34 1c4aA1 GLU 207 HA -0.03 0.21 0.88 -0.75 4.29 4.59 1c4aA1 GLU 207 HB2 -0.03 0.11 0.13 -0.04 2.09 2.26 1c4aA1 GLU 207 HB3 -0.03 -0.05 0.11 -0.04 1.99 1.98 1c4aA1 GLU 207 HG2 0.01 0.01 -0.18 -0.04 2.34 2.13 1c4aA1 GLU 207 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.18 1c4aA1 LYS 208 H -0.00 0.49 -0.02 -0.55 8.42 8.34 1c4aA1 LYS 208 HA 0.05 0.04 0.47 -0.75 4.32 4.12 1c4aA1 LYS 208 HB2 0.06 -0.08 -0.47 -0.04 1.87 1.34 1c4aA1 LYS 208 HB3 0.06 0.08 -0.15 -0.04 1.79 1.74 1c4aA1 LYS 208 HG2 0.14 0.07 -0.06 -0.04 1.46 1.56 1c4aA1 LYS 208 HG3 0.19 0.07 -0.23 -0.04 1.46 1.45 1c4aA1 LYS 208 HD2 0.08 -0.15 0.04 -0.04 1.69 1.62 1c4aA1 LYS 208 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.67 1c4aA1 LYS 208 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.01 1c4aA1 LYS 208 HE3 0.06 -0.09 0.04 -0.04 2.99 2.96 1c4aA1 SER 209 H 0.07 0.14 0.14 -0.55 8.46 8.27 1c4aA1 SER 209 HA 0.08 -0.04 0.46 -0.75 4.49 4.24 1c4aA1 SER 209 HB2 0.05 0.08 0.14 -0.04 3.95 4.18 1c4aA1 SER 209 HB3 0.07 0.06 0.15 -0.04 3.93 4.17 1c4aA1 HIS 210 H 0.16 0.08 0.25 -0.55 8.41 8.36 1c4aA1 HIS 210 HA 0.06 0.28 0.84 -0.75 4.63 5.06 1c4aA1 HIS 210 HB2 0.06 0.17 0.12 -0.04 3.26 3.57 1c4aA1 HIS 210 HB3 0.09 -0.10 0.20 -0.04 3.20 3.34 1c4aA1 HIS 210 HD2 0.04 0.16 -0.47 -0.04 6.97 6.66 1c4aA1 HIS 210 HE1 0.02 0.09 0.04 -0.04 7.75 7.86 1c4aA1 MET 211 H 0.10 0.11 0.06 -0.55 8.47 8.20 1c4aA1 MET 211 HA 0.11 0.21 0.93 -0.75 4.52 5.02 1c4aA1 MET 211 HB2 0.06 0.12 0.14 -0.04 2.15 2.42 1c4aA1 MET 211 HB3 0.09 0.00 0.05 -0.04 2.03 2.13 1c4aA1 MET 211 HG2 0.07 -0.16 0.12 -0.04 2.63 2.62 1c4aA1 MET 211 HG3 0.05 0.11 -0.03 -0.04 2.56 2.64 1c4aA1 MET 211 HE3 0.03 0.03 -0.02 -0.04 2.10 2.10 1c4aA1 ASP 212 H 0.05 0.09 -0.22 -0.55 8.40 7.79 1c4aA1 ASP 212 HA 0.01 0.18 0.71 -0.75 4.63 4.78 1c4aA1 ASP 212 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 1c4aA1 ASP 212 HB3 0.01 0.09 -0.05 -0.04 2.70 2.71 1c4aA1 ARG 213 H 0.05 0.04 -0.26 -0.55 8.46 7.74 1c4aA1 ARG 213 HA 0.04 0.12 0.36 -0.75 4.34 4.10 1c4aA1 ARG 213 HB2 0.16 0.09 0.11 -0.04 1.90 2.22 1c4aA1 ARG 213 HB3 0.31 0.12 -0.01 -0.04 1.80 2.18 1c4aA1 ARG 213 HG2 -0.00 0.02 0.04 -0.04 1.67 1.69 1c4aA1 ARG 213 HG3 -0.06 -0.15 0.08 -0.04 1.67 1.51 1c4aA1 ARG 213 HD2 -0.19 -0.10 0.17 -0.04 3.22 3.06 1c4aA1 ARG 213 HD3 -0.00 0.19 0.11 -0.04 3.22 3.48 1c4aA1 VAL 214 H 0.10 0.14 -0.24 -0.55 8.24 7.70 1c4aA1 VAL 214 HA 0.04 0.10 0.30 -0.75 4.13 3.82 1c4aA1 VAL 214 HB 0.10 -0.00 0.10 -0.04 2.12 2.28 1c4aA1 VAL 214 HG13 0.19 0.02 -0.16 -0.04 0.97 0.98 1c4aA1 VAL 214 HG23 0.25 0.04 -0.04 -0.04 0.95 1.15 1c4aA1 LYS 215 H -0.02 0.33 -0.25 -0.55 8.42 7.93 1c4aA1 LYS 215 HA -0.10 0.10 0.31 -0.75 4.32 3.87 1c4aA1 LYS 215 HB2 -0.05 0.03 0.06 -0.04 1.87 1.88 1c4aA1 LYS 215 HB3 -0.03 0.04 0.15 -0.04 1.79 1.91 1c4aA1 LYS 215 HG2 -0.01 -0.06 0.12 -0.04 1.46 1.46 1c4aA1 LYS 215 HG3 -0.03 0.08 0.09 -0.04 1.46 1.56 1c4aA1 LYS 215 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1c4aA1 LYS 215 HD3 -0.04 0.04 -0.21 -0.04 1.68 1.42 1c4aA1 LYS 215 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1c4aA1 LYS 215 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.87 1c4aA1 ASN 216 H -0.09 0.44 -0.27 -0.55 8.53 8.06 1c4aA1 ASN 216 HA -0.09 0.04 0.40 -0.75 4.76 4.35 1c4aA1 ASN 216 HB2 -0.11 0.11 0.07 -0.04 2.88 2.91 1c4aA1 ASN 216 HB3 -0.08 -0.03 -0.01 -0.04 2.79 2.64 1c4aA1 ASN 216 HD21 -0.02 -0.11 -0.07 -0.04 7.03 6.80 1c4aA1 ASN 216 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 1c4aA1 ALA 217 H -0.32 0.35 -0.29 -0.55 8.40 7.58 1c4aA1 ALA 217 HA -0.39 0.03 0.47 -0.75 4.34 3.70 1c4aA1 ALA 217 HB3 -0.99 0.03 0.04 -0.04 1.41 0.45 1c4aA1 LEU 218 H -0.22 0.40 -0.12 -0.55 8.37 7.87 1c4aA1 LEU 218 HA -0.19 0.08 0.39 -0.75 4.35 3.87 1c4aA1 LEU 218 HB2 -0.19 0.04 0.11 -0.04 1.64 1.56 1c4aA1 LEU 218 HB3 -0.21 0.04 0.00 -0.04 1.64 1.43 1c4aA1 LEU 218 HG -0.34 0.03 -0.04 -0.04 1.64 1.25 1c4aA1 LEU 218 HD13 -0.38 -0.01 -0.11 -0.04 0.93 0.38 1c4aA1 LEU 218 HD23 -0.69 -0.01 -0.19 -0.04 0.89 -0.04 1c4aA1 ASN 219 H -0.13 0.27 -0.30 -0.55 8.53 7.83 1c4aA1 ASN 219 HA -0.08 0.10 0.67 -0.75 4.76 4.70 1c4aA1 ASN 219 HB2 -0.08 0.02 0.09 -0.04 2.88 2.87 1c4aA1 ASN 219 HB3 -0.06 -0.09 0.07 -0.04 2.79 2.67 1c4aA1 ASN 219 HD21 -0.05 -0.09 -0.05 -0.04 7.03 6.80 1c4aA1 ASN 219 HD22 -0.06 -0.07 -0.10 -0.04 7.74 7.47 1c4aA1 ALA 220 H -0.11 0.27 -0.35 -0.55 8.40 7.66 1c4aA1 ALA 220 HA -0.05 0.03 0.61 -0.75 4.34 4.18 1c4aA1 ALA 220 HB3 -0.07 0.01 0.17 -0.04 1.41 1.48 1c4aA1 PRO 221 HA -0.02 0.14 0.20 -0.51 4.44 4.25 1c4aA1 PRO 221 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.23 1c4aA1 PRO 221 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1c4aA1 PRO 221 HG2 -0.02 -0.05 0.12 -0.04 2.03 2.04 1c4aA1 PRO 221 HG3 -0.02 0.13 0.14 -0.04 2.03 2.24 1c4aA1 PRO 221 HD2 -0.02 -0.01 0.21 -0.04 3.68 3.82 1c4aA1 PRO 221 HD3 -0.03 0.24 0.41 -0.04 3.65 4.23 1c4aA1 GLU 222 H -0.00 0.02 -0.22 -0.55 8.60 7.85 1c4aA1 GLU 222 HA 0.02 0.13 0.65 -0.75 4.29 4.34 1c4aA1 GLU 222 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1c4aA1 GLU 222 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 1c4aA1 GLU 222 HG2 0.03 0.10 -0.24 -0.04 2.34 2.19 1c4aA1 GLU 222 HG3 0.02 -0.04 -0.05 -0.04 2.34 2.23 1c4aA1 LYS 223 H 0.00 0.22 -0.14 -0.55 8.42 7.95 1c4aA1 LYS 223 HA 0.10 0.26 0.69 -0.75 4.32 4.62 1c4aA1 LYS 223 HB2 -0.05 0.29 0.23 -0.04 1.87 2.30 1c4aA1 LYS 223 HB3 0.02 -0.09 -0.05 -0.04 1.79 1.63 1c4aA1 LYS 223 HG2 0.03 -0.15 -0.02 -0.04 1.46 1.27 1c4aA1 LYS 223 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.36 1c4aA1 LYS 223 HD2 0.24 -0.07 -0.16 -0.04 1.69 1.66 1c4aA1 LYS 223 HD3 0.14 0.16 -0.11 -0.04 1.68 1.83 1c4aA1 LYS 223 HE2 0.09 -0.09 -0.03 -0.04 2.99 2.91 1c4aA1 LYS 223 HE3 0.27 -0.00 -0.05 -0.04 2.99 3.16 1c4aA1 HIS 224 H 0.20 0.70 0.34 -0.55 8.41 9.11 1c4aA1 HIS 224 HA 0.06 0.07 0.73 -0.75 4.63 4.74 1c4aA1 HIS 224 HB2 0.07 0.08 0.05 -0.04 3.26 3.42 1c4aA1 HIS 224 HB3 0.12 -0.04 0.16 -0.04 3.20 3.39 1c4aA1 HIS 224 HD2 0.05 0.04 -0.04 -0.04 6.97 6.97 1c4aA1 HIS 224 HE1 0.17 -0.07 -0.19 -0.04 7.75 7.62 1c4aA1 VAL 225 H -0.08 0.25 0.14 -0.55 8.24 8.00 1c4aA1 VAL 225 HA 0.25 0.26 0.75 -0.75 4.13 4.62 1c4aA1 VAL 225 HB 0.04 -0.07 0.14 -0.04 2.12 2.19 1c4aA1 VAL 225 HG13 0.34 -0.01 -0.17 -0.04 0.97 1.09 1c4aA1 VAL 225 HG23 -0.06 0.05 -0.30 -0.04 0.95 0.60 1c4aA1 ILE 226 H 0.22 0.68 0.45 -0.55 8.25 9.05 1c4aA1 ILE 226 HA -0.00 0.08 0.89 -0.75 4.18 4.40 1c4aA1 ILE 226 HB 0.15 -0.07 0.10 -0.04 1.89 2.03 1c4aA1 ILE 226 HG12 0.17 0.14 0.02 -0.04 1.49 1.78 1c4aA1 ILE 226 HG13 -0.01 0.03 -0.05 -0.04 1.21 1.14 1c4aA1 ILE 226 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.89 1c4aA1 ILE 226 HD13 0.06 -0.02 -0.26 -0.04 0.88 0.61 1c4aA1 VAL 227 H -0.12 0.63 0.39 -0.55 8.24 8.60 1c4aA1 VAL 227 HA -0.12 0.39 0.96 -0.75 4.13 4.59 1c4aA1 VAL 227 HB -1.45 0.06 -0.10 -0.04 2.12 0.58 1c4aA1 VAL 227 HG13 -0.40 0.04 -0.03 -0.04 0.97 0.54 1c4aA1 VAL 227 HG23 -0.46 -0.04 -0.13 -0.04 0.95 0.27 1c4aA1 ALA 228 H -0.11 0.39 0.23 -0.55 8.40 8.36 1c4aA1 ALA 228 HA -0.06 0.32 0.34 -0.75 4.34 4.19 1c4aA1 ALA 228 HB3 -0.41 -0.03 -0.19 -0.04 1.41 0.74 1c4aA1 MET 229 H -0.04 0.31 0.24 -0.55 8.47 8.43 1c4aA1 MET 229 HA -0.09 0.14 1.15 -0.75 4.52 4.97 1c4aA1 MET 229 HB2 -0.06 -0.02 0.10 -0.04 2.15 2.14 1c4aA1 MET 229 HB3 -0.05 0.06 0.03 -0.04 2.03 2.03 1c4aA1 MET 229 HG2 0.03 0.13 0.09 -0.04 2.63 2.85 1c4aA1 MET 229 HG3 -0.04 -0.08 0.03 -0.04 2.56 2.43 1c4aA1 MET 229 HE3 -0.36 0.00 0.02 -0.04 2.10 1.72 1c4aA1 ALA 230 H -0.07 0.66 0.39 -0.55 8.40 8.83 1c4aA1 ALA 230 HA -0.10 0.07 0.51 -0.75 4.34 4.06 1c4aA1 ALA 230 HB3 -0.04 -0.02 0.21 -0.04 1.41 1.52 1c4aA1 PRO 231 HA -0.15 0.14 0.50 -0.51 4.44 4.43 1c4aA1 PRO 231 HB2 -0.04 -0.06 0.05 -0.04 2.28 2.19 1c4aA1 PRO 231 HB3 -0.11 0.23 0.17 -0.04 2.02 2.27 1c4aA1 PRO 231 HG2 0.02 -0.04 0.05 -0.04 2.03 2.01 1c4aA1 PRO 231 HG3 -0.01 0.14 0.06 -0.04 2.03 2.19 1c4aA1 PRO 231 HD2 -0.06 0.06 0.22 -0.04 3.68 3.86 1c4aA1 PRO 231 HD3 -0.15 0.15 0.07 -0.04 3.65 3.68 1c4aA1 SER 232 H -0.03 0.06 -0.19 -0.55 8.46 7.75 1c4aA1 SER 232 HA -0.02 0.16 0.21 -0.75 4.49 4.08 1c4aA1 SER 232 HB2 -0.02 -0.04 -0.04 -0.04 3.95 3.81 1c4aA1 SER 232 HB3 -0.01 0.13 -0.03 -0.04 3.93 3.98 1c4aA1 VAL 233 H -0.04 0.28 -0.39 -0.55 8.24 7.54 1c4aA1 VAL 233 HA -0.02 0.05 0.34 -0.75 4.13 3.74 1c4aA1 VAL 233 HB -0.05 0.13 0.06 -0.04 2.12 2.22 1c4aA1 VAL 233 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.81 1c4aA1 VAL 233 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.73 1c4aA1 ARG 234 H -0.04 0.32 -0.10 -0.55 8.46 8.08 1c4aA1 ARG 234 HA 0.00 0.07 0.32 -0.75 4.34 3.98 1c4aA1 ARG 234 HB2 -0.03 -0.16 0.10 -0.04 1.90 1.77 1c4aA1 ARG 234 HB3 -0.07 0.04 0.08 -0.04 1.80 1.81 1c4aA1 ARG 234 HG2 -0.03 0.16 -0.01 -0.04 1.67 1.75 1c4aA1 ARG 234 HG3 0.00 -0.02 -0.18 -0.04 1.67 1.43 1c4aA1 ARG 234 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 1c4aA1 ARG 234 HD3 0.01 -0.05 0.02 -0.04 3.22 3.15 1c4aA1 ALA 235 H -0.00 0.20 -0.66 -0.55 8.40 7.40 1c4aA1 ALA 235 HA 0.03 0.19 0.69 -0.75 4.34 4.50 1c4aA1 ALA 235 HB3 0.02 0.05 0.08 -0.04 1.41 1.51 1c4aA1 SER 236 H 0.02 0.22 -0.07 -0.55 8.46 8.08 1c4aA1 SER 236 HA 0.05 0.18 0.97 -0.75 4.49 4.93 1c4aA1 SER 236 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 1c4aA1 SER 236 HB3 0.03 0.05 -0.13 -0.04 3.93 3.85 1c4aA1 ILE 237 H 0.01 0.48 0.26 -0.55 8.25 8.45 1c4aA1 ILE 237 HA -0.01 0.07 0.37 -0.75 4.18 3.86 1c4aA1 ILE 237 HB -0.02 -0.03 0.15 -0.04 1.89 1.94 1c4aA1 ILE 237 HG12 0.01 0.04 -0.06 -0.04 1.49 1.43 1c4aA1 ILE 237 HG13 -0.01 -0.02 0.06 -0.04 1.21 1.20 1c4aA1 ILE 237 HG23 -0.07 0.03 -0.09 -0.04 0.93 0.76 1c4aA1 ILE 237 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 1c4aA1 GLY 238 H 0.08 0.13 -0.33 -0.55 8.43 7.77 1c4aA1 GLY 238 HA2 0.26 0.08 0.26 -0.51 4.01 4.11 1c4aA1 GLY 238 HA3 0.16 0.12 0.13 -0.51 4.01 3.90 1c4aA1 GLU 239 H -0.01 0.43 -0.42 -0.55 8.60 8.05 1c4aA1 GLU 239 HA -0.23 0.05 0.57 -0.75 4.29 3.93 1c4aA1 GLU 239 HB2 -0.06 0.04 0.05 -0.04 2.09 2.08 1c4aA1 GLU 239 HB3 -0.24 -0.01 0.03 -0.04 1.99 1.73 1c4aA1 GLU 239 HG2 -0.40 0.05 0.02 -0.04 2.34 1.96 1c4aA1 GLU 239 HG3 -0.05 -0.06 0.12 -0.04 2.34 2.32 1c4aA1 LEU 240 H -0.05 0.45 -0.19 -0.55 8.37 8.03 1c4aA1 LEU 240 HA -0.19 0.16 0.71 -0.75 4.35 4.27 1c4aA1 LEU 240 HB2 -0.24 0.17 0.14 -0.04 1.64 1.67 1c4aA1 LEU 240 HB3 -0.41 -0.01 0.16 -0.04 1.64 1.34 1c4aA1 LEU 240 HG -0.08 -0.03 0.03 -0.04 1.64 1.52 1c4aA1 LEU 240 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 1c4aA1 LEU 240 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.72 1c4aA1 PHE 241 H 0.06 0.25 -0.58 -0.55 8.34 7.52 1c4aA1 PHE 241 HA -0.02 0.22 0.71 -0.75 4.62 4.78 1c4aA1 PHE 241 HB2 0.08 -0.01 0.02 -0.04 3.15 3.20 1c4aA1 PHE 241 HB3 0.12 -0.04 0.15 -0.04 3.06 3.24 1c4aA1 PHE 241 HD2 -0.14 0.02 -0.09 -0.04 7.28 7.02 1c4aA1 PHE 241 HE2 -0.25 -0.02 -0.06 -0.04 7.38 7.01 1c4aA1 PHE 241 HZ -0.20 0.06 0.04 -0.04 7.32 7.18 1c4aA1 ASN 242 H -0.04 0.23 -0.23 -0.55 8.53 7.94 1c4aA1 ASN 242 HA -0.06 0.02 0.31 -0.75 4.76 4.28 1c4aA1 ASN 242 HB2 -0.01 -0.02 -0.19 -0.04 2.88 2.62 1c4aA1 ASN 242 HB3 0.03 0.13 0.00 -0.04 2.79 2.91 1c4aA1 ASN 242 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1c4aA1 ASN 242 HD22 -0.04 0.03 0.05 -0.04 7.74 7.73 1c4aA1 MET 243 H 0.03 0.35 -0.15 -0.55 8.47 8.16 1c4aA1 MET 243 HA 0.03 0.18 0.67 -0.75 4.52 4.65 1c4aA1 MET 243 HB2 0.08 0.06 -0.06 -0.04 2.15 2.18 1c4aA1 MET 243 HB3 0.05 -0.05 -0.02 -0.04 2.03 1.97 1c4aA1 MET 243 HG2 0.09 0.05 -0.05 -0.04 2.63 2.68 1c4aA1 MET 243 HG3 0.19 0.10 -0.21 -0.04 2.56 2.60 1c4aA1 MET 243 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.03 1c4aA1 GLY 244 H -0.14 0.02 -0.11 -0.55 8.43 7.65 1c4aA1 GLY 244 HA2 -0.25 0.02 0.21 -0.51 4.01 3.48 1c4aA1 GLY 244 HA3 -0.06 0.22 0.69 -0.51 4.01 4.35 1c4aA1 PHE 245 H 0.10 0.21 0.10 -0.55 8.34 8.20 1c4aA1 PHE 245 HA 0.03 0.13 0.84 -0.75 4.62 4.86 1c4aA1 PHE 245 HB2 0.02 0.03 0.04 -0.04 3.15 3.20 1c4aA1 PHE 245 HB3 0.02 -0.03 -0.05 -0.04 3.06 2.96 1c4aA1 PHE 245 HD2 0.01 -0.00 -0.01 -0.04 7.28 7.24 1c4aA1 PHE 245 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1c4aA1 PHE 245 HZ 0.01 0.12 -0.00 -0.04 7.32 7.40 1c4aA1 GLY 246 H 0.18 0.17 0.09 -0.55 8.43 8.32 1c4aA1 GLY 246 HA2 0.09 0.16 0.31 -0.51 4.01 4.06 1c4aA1 GLY 246 HA3 0.10 0.06 0.48 -0.51 4.01 4.14 1c4aA1 VAL 247 H 0.06 0.09 -0.26 -0.55 8.24 7.58 1c4aA1 VAL 247 HA 0.05 0.17 0.75 -0.75 4.13 4.34 1c4aA1 VAL 247 HB 0.05 -0.12 -0.22 -0.04 2.12 1.79 1c4aA1 VAL 247 HG13 0.03 0.02 -0.25 -0.04 0.97 0.73 1c4aA1 VAL 247 HG23 0.03 0.06 -0.48 -0.04 0.95 0.52 1c4aA1 ASP 248 H 0.04 0.23 0.11 -0.55 8.40 8.23 1c4aA1 ASP 248 HA 0.03 0.15 0.64 -0.75 4.63 4.71 1c4aA1 ASP 248 HB2 0.05 0.07 0.12 -0.04 2.71 2.90 1c4aA1 ASP 248 HB3 0.03 0.03 0.20 -0.04 2.70 2.92 1c4aA1 VAL 249 H 0.03 0.57 0.30 -0.55 8.24 8.59 1c4aA1 VAL 249 HA -0.04 0.27 0.89 -0.75 4.13 4.50 1c4aA1 VAL 249 HB 0.12 -0.04 0.09 -0.04 2.12 2.26 1c4aA1 VAL 249 HG13 0.12 0.04 -0.31 -0.04 0.97 0.78 1c4aA1 VAL 249 HG23 0.14 0.04 -0.02 -0.04 0.95 1.07 1c4aA1 THR 250 H -0.03 0.18 -0.06 -0.55 8.28 7.82 1c4aA1 THR 250 HA -0.21 -0.01 0.33 -0.75 4.39 3.75 1c4aA1 THR 250 HB -0.02 0.03 0.10 -0.04 4.32 4.39 1c4aA1 THR 250 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.05 1c4aA1 GLY 251 H -0.07 0.13 -0.12 -0.55 8.43 7.83 1c4aA1 GLY 251 HA2 0.07 0.31 0.43 -0.51 4.01 4.32 1c4aA1 GLY 251 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1c4aA1 LYS 252 H -0.17 0.10 -0.27 -0.55 8.42 7.53 1c4aA1 LYS 252 HA -0.22 0.23 0.43 -0.75 4.32 4.00 1c4aA1 LYS 252 HB2 -0.57 0.01 0.05 -0.04 1.87 1.32 1c4aA1 LYS 252 HB3 -1.14 0.04 -0.02 -0.04 1.79 0.63 1c4aA1 LYS 252 HG2 -0.34 0.23 -0.13 -0.04 1.46 1.18 1c4aA1 LYS 252 HG3 -0.24 -0.17 -0.08 -0.04 1.46 0.94 1c4aA1 LYS 252 HD2 -0.39 -0.14 -0.04 -0.04 1.69 1.08 1c4aA1 LYS 252 HD3 -0.62 0.18 -0.03 -0.04 1.68 1.16 1c4aA1 LYS 252 HE2 -0.14 -0.11 -0.03 -0.04 2.99 2.66 1c4aA1 LYS 252 HE3 -0.14 -0.04 -0.02 -0.04 2.99 2.75 1c4aA1 ILE 253 H -0.12 0.44 -0.18 -0.55 8.25 7.84 1c4aA1 ILE 253 HA 0.24 0.04 0.36 -0.75 4.18 4.07 1c4aA1 ILE 253 HB -0.22 0.14 0.11 -0.04 1.89 1.88 1c4aA1 ILE 253 HG12 0.26 -0.01 -0.08 -0.04 1.49 1.61 1c4aA1 ILE 253 HG13 0.12 0.34 -0.04 -0.04 1.21 1.59 1c4aA1 ILE 253 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1c4aA1 ILE 253 HD13 -0.01 -0.05 -0.19 -0.04 0.88 0.59 1c4aA1 TYR 254 H -0.20 0.42 -0.08 -0.55 8.29 7.88 1c4aA1 TYR 254 HA 0.00 -0.02 0.32 -0.75 4.56 4.12 1c4aA1 TYR 254 HB2 0.00 0.18 -0.04 -0.04 3.06 3.16 1c4aA1 TYR 254 HB3 0.00 0.07 -0.26 -0.04 2.98 2.75 1c4aA1 TYR 254 HD2 0.01 0.22 -0.04 -0.04 7.15 7.31 1c4aA1 TYR 254 HE2 0.06 -0.02 -0.03 -0.04 6.85 6.82 1c4aA1 THR 255 H 0.06 0.32 -0.35 -0.55 8.28 7.77 1c4aA1 THR 255 HA 0.05 0.06 0.47 -0.75 4.39 4.22 1c4aA1 THR 255 HB -0.04 0.10 0.11 -0.04 4.32 4.45 1c4aA1 THR 255 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.04 1c4aA1 ALA 256 H 0.04 0.53 -0.07 -0.55 8.40 8.35 1c4aA1 ALA 256 HA 0.07 0.04 0.36 -0.75 4.34 4.05 1c4aA1 ALA 256 HB3 0.17 0.02 0.07 -0.04 1.41 1.63 1c4aA1 LEU 257 H 0.11 0.59 -0.20 -0.55 8.37 8.32 1c4aA1 LEU 257 HA 0.24 -0.00 0.33 -0.75 4.35 4.16 1c4aA1 LEU 257 HB2 0.10 0.14 0.04 -0.04 1.64 1.87 1c4aA1 LEU 257 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 1c4aA1 LEU 257 HG 0.06 0.17 -0.03 -0.04 1.64 1.80 1c4aA1 LEU 257 HD13 0.00 -0.04 -0.16 -0.04 0.93 0.69 1c4aA1 LEU 257 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.64 1c4aA1 ARG 258 H 0.09 0.34 -0.35 -0.55 8.46 7.99 1c4aA1 ARG 258 HA 0.08 0.13 0.55 -0.75 4.34 4.34 1c4aA1 ARG 258 HB2 0.04 0.16 0.18 -0.04 1.90 2.24 1c4aA1 ARG 258 HB3 0.02 -0.03 0.02 -0.04 1.80 1.77 1c4aA1 ARG 258 HG2 0.02 0.03 0.02 -0.04 1.67 1.69 1c4aA1 ARG 258 HG3 0.05 0.14 0.09 -0.04 1.67 1.90 1c4aA1 ARG 258 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1c4aA1 ARG 258 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 1c4aA1 GLN 259 H 0.06 0.41 -0.14 -0.55 8.47 8.25 1c4aA1 GLN 259 HA 0.02 0.06 0.49 -0.75 4.36 4.18 1c4aA1 GLN 259 HB2 0.05 0.08 0.11 -0.04 2.15 2.34 1c4aA1 GLN 259 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 1c4aA1 GLN 259 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 1c4aA1 GLN 259 HG3 0.02 0.16 -0.01 -0.04 2.39 2.52 1c4aA1 GLN 259 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1c4aA1 GLN 259 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 1c4aA1 LEU 260 H 0.10 0.20 -0.43 -0.55 8.37 7.69 1c4aA1 LEU 260 HA -0.01 0.13 0.69 -0.75 4.35 4.41 1c4aA1 LEU 260 HB2 0.21 0.06 0.03 -0.04 1.64 1.90 1c4aA1 LEU 260 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 1c4aA1 LEU 260 HG 0.11 0.24 -0.07 -0.04 1.64 1.88 1c4aA1 LEU 260 HD13 0.22 -0.07 -0.13 -0.04 0.93 0.91 1c4aA1 LEU 260 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 1c4aA1 GLY 261 H -0.01 0.30 -0.37 -0.55 8.43 7.81 1c4aA1 GLY 261 HA2 -0.07 0.05 0.21 -0.51 4.01 3.69 1c4aA1 GLY 261 HA3 -0.16 0.14 0.62 -0.51 4.01 4.11 1c4aA1 PHE 262 H 0.07 0.25 0.01 -0.55 8.34 8.12 1c4aA1 PHE 262 HA -0.06 0.06 0.57 -0.75 4.62 4.44 1c4aA1 PHE 262 HB2 -0.03 0.05 -0.06 -0.04 3.15 3.08 1c4aA1 PHE 262 HB3 -0.05 -0.01 -0.11 -0.04 3.06 2.85 1c4aA1 PHE 262 HD2 0.01 0.18 -0.12 -0.04 7.28 7.30 1c4aA1 PHE 262 HE2 0.05 -0.04 -0.14 -0.04 7.38 7.21 1c4aA1 PHE 262 HZ 0.04 -0.11 -0.13 -0.04 7.32 7.09 1c4aA1 ASP 263 H -0.01 0.27 0.30 -0.55 8.40 8.42 1c4aA1 ASP 263 HA -0.10 0.10 0.54 -0.75 4.63 4.42 1c4aA1 ASP 263 HB2 -0.40 0.01 0.09 -0.04 2.71 2.37 1c4aA1 ASP 263 HB3 -0.61 -0.04 -0.01 -0.04 2.70 2.01 1c4aA1 LYS 264 H -0.09 0.36 0.10 -0.55 8.42 8.23 1c4aA1 LYS 264 HA -0.28 0.20 0.88 -0.75 4.32 4.37 1c4aA1 LYS 264 HB2 -0.42 -0.01 0.01 -0.04 1.87 1.41 1c4aA1 LYS 264 HB3 -1.42 -0.08 -0.10 -0.04 1.79 0.15 1c4aA1 LYS 264 HG2 0.03 0.09 -0.39 -0.04 1.46 1.15 1c4aA1 LYS 264 HG3 -0.12 0.04 -0.14 -0.04 1.46 1.21 1c4aA1 LYS 264 HD2 -0.36 -0.11 -0.06 -0.04 1.69 1.11 1c4aA1 LYS 264 HD3 -0.26 0.01 0.09 -0.04 1.68 1.48 1c4aA1 LYS 264 HE2 0.10 0.10 -0.04 -0.04 2.99 3.11 1c4aA1 LYS 264 HE3 0.28 0.04 -0.07 -0.04 2.99 3.20 1c4aA1 ILE 265 H -0.35 0.19 0.06 -0.55 8.25 7.61 1c4aA1 ILE 265 HA -0.16 0.14 0.89 -0.75 4.18 4.30 1c4aA1 ILE 265 HB -0.15 -0.01 0.20 -0.04 1.89 1.89 1c4aA1 ILE 265 HG12 0.03 0.16 -0.04 -0.04 1.49 1.60 1c4aA1 ILE 265 HG13 -0.02 -0.06 -0.07 -0.04 1.21 1.02 1c4aA1 ILE 265 HG23 -0.06 -0.03 0.00 -0.04 0.93 0.81 1c4aA1 ILE 265 HD13 0.02 0.03 -0.54 -0.04 0.88 0.34 1c4aA1 PHE 266 H -0.04 0.64 0.18 -0.55 8.34 8.56 1c4aA1 PHE 266 HA -0.05 0.13 0.79 -0.75 4.62 4.74 1c4aA1 PHE 266 HB2 0.21 0.13 0.02 -0.04 3.15 3.47 1c4aA1 PHE 266 HB3 0.23 0.10 0.14 -0.04 3.06 3.49 1c4aA1 PHE 266 HD2 -0.07 0.14 -0.16 -0.04 7.28 7.15 1c4aA1 PHE 266 HE2 -0.55 0.01 -0.21 -0.04 7.38 6.59 1c4aA1 PHE 266 HZ -0.16 0.08 -0.14 -0.04 7.32 7.06 1c4aA1 ASP 267 H 0.16 0.56 0.32 -0.55 8.40 8.90 1c4aA1 ASP 267 HA -0.04 -0.10 0.86 -0.75 4.63 4.60 1c4aA1 ASP 267 HB2 0.24 0.15 -0.27 -0.04 2.71 2.79 1c4aA1 ASP 267 HB3 0.20 -0.04 0.01 -0.04 2.70 2.82 1c4aA1 ILE 268 H -0.22 0.45 0.06 -0.55 8.25 7.99 1c4aA1 ILE 268 HA -0.43 0.13 0.36 -0.75 4.18 3.49 1c4aA1 ILE 268 HB -0.17 0.13 -0.17 -0.04 1.89 1.63 1c4aA1 ILE 268 HG12 -0.32 -0.03 -0.46 -0.04 1.49 0.63 1c4aA1 ILE 268 HG13 -0.17 -0.03 -0.24 -0.04 1.21 0.73 1c4aA1 ILE 268 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 1c4aA1 ILE 268 HD13 -0.48 0.03 -0.15 -0.04 0.88 0.23 1c4aA1 ASN 269 H -0.19 0.22 -0.28 -0.55 8.53 7.74 1c4aA1 ASN 269 HA -0.30 0.04 0.46 -0.75 4.76 4.21 1c4aA1 ASN 269 HB2 -0.54 0.10 -0.11 -0.04 2.88 2.29 1c4aA1 ASN 269 HB3 -0.43 -0.05 -0.14 -0.04 2.79 2.14 1c4aA1 ASN 269 HD21 -0.52 0.02 0.00 -0.04 7.03 6.49 1c4aA1 ASN 269 HD22 -2.01 0.06 -0.08 -0.04 7.74 5.67 1c4aA1 PHE 270 H 0.17 0.45 -0.36 -0.55 8.34 8.05 1c4aA1 PHE 270 HA 0.07 0.07 0.62 -0.75 4.62 4.62 1c4aA1 PHE 270 HB2 0.12 0.06 -0.23 -0.04 3.15 3.05 1c4aA1 PHE 270 HB3 0.15 0.25 0.07 -0.04 3.06 3.48 1c4aA1 PHE 270 HD2 0.16 0.12 -0.13 -0.04 7.28 7.39 1c4aA1 PHE 270 HE2 0.02 -0.09 -0.21 -0.04 7.38 7.07 1c4aA1 PHE 270 HZ -0.01 0.12 -0.07 -0.04 7.32 7.32 1c4aA1 GLY 271 H 0.16 0.22 -0.15 -0.55 8.43 8.12 1c4aA1 GLY 271 HA2 0.14 0.10 0.46 -0.51 4.01 4.20 1c4aA1 GLY 271 HA3 0.16 0.17 0.36 -0.51 4.01 4.19 1c4aA1 ALA 272 H -0.19 0.31 -0.24 -0.55 8.40 7.73 1c4aA1 ALA 272 HA -0.40 0.03 0.60 -0.75 4.34 3.82 1c4aA1 ALA 272 HB3 -1.16 0.03 0.15 -0.04 1.41 0.39 1c4aA1 ASP 273 H -0.20 0.45 -0.19 -0.55 8.40 7.92 1c4aA1 ASP 273 HA -0.08 -0.06 0.57 -0.75 4.63 4.31 1c4aA1 ASP 273 HB2 -0.21 0.26 0.23 -0.04 2.71 2.95 1c4aA1 ASP 273 HB3 -0.11 0.10 0.12 -0.04 2.70 2.77 1c4aA1 MET 274 H -0.14 0.35 -0.29 -0.55 8.47 7.84 1c4aA1 MET 274 HA 0.03 0.07 0.48 -0.75 4.52 4.34 1c4aA1 MET 274 HB2 0.00 0.13 0.14 -0.04 2.15 2.38 1c4aA1 MET 274 HB3 0.04 0.03 -0.07 -0.04 2.03 1.98 1c4aA1 MET 274 HG2 0.03 -0.01 0.00 -0.04 2.63 2.61 1c4aA1 MET 274 HG3 -0.31 0.11 0.02 -0.04 2.56 2.34 1c4aA1 MET 274 HE3 -0.16 0.02 -0.05 -0.04 2.10 1.87 1c4aA1 THR 275 H 0.01 0.45 -0.13 -0.55 8.28 8.07 1c4aA1 THR 275 HA 0.10 0.13 0.45 -0.75 4.39 4.32 1c4aA1 THR 275 HB 0.19 -0.01 0.18 -0.04 4.32 4.63 1c4aA1 THR 275 HG23 0.22 -0.01 -0.07 -0.04 1.22 1.32 1c4aA1 ILE 276 H 0.10 0.44 -0.23 -0.55 8.25 8.01 1c4aA1 ILE 276 HA 0.10 0.01 0.43 -0.75 4.18 3.96 1c4aA1 ILE 276 HB 0.08 0.06 0.08 -0.04 1.89 2.07 1c4aA1 ILE 276 HG12 0.42 0.21 0.04 -0.04 1.49 2.13 1c4aA1 ILE 276 HG13 0.30 -0.09 -0.16 -0.04 1.21 1.23 1c4aA1 ILE 276 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.81 1c4aA1 ILE 276 HD13 0.17 -0.02 -0.07 -0.04 0.88 0.92 1c4aA1 MET 277 H 0.04 0.32 -0.45 -0.55 8.47 7.82 1c4aA1 MET 277 HA 0.11 -0.02 0.35 -0.75 4.52 4.20 1c4aA1 MET 277 HB2 -0.05 0.17 0.25 -0.04 2.15 2.48 1c4aA1 MET 277 HB3 -0.05 0.13 0.13 -0.04 2.03 2.20 1c4aA1 MET 277 HG2 -0.80 -0.00 -0.02 -0.04 2.63 1.76 1c4aA1 MET 277 HG3 -0.41 -0.00 -0.00 -0.04 2.56 2.10 1c4aA1 MET 277 HE3 -0.22 0.03 0.01 -0.04 2.10 1.87 1c4aA1 GLU 278 H 0.08 0.46 -0.13 -0.55 8.60 8.46 1c4aA1 GLU 278 HA 0.10 0.05 0.51 -0.75 4.29 4.19 1c4aA1 GLU 278 HB2 0.11 0.05 0.19 -0.04 2.09 2.39 1c4aA1 GLU 278 HB3 0.17 -0.00 0.01 -0.04 1.99 2.13 1c4aA1 GLU 278 HG2 0.15 0.13 0.07 -0.04 2.34 2.65 1c4aA1 GLU 278 HG3 0.19 0.11 0.02 -0.04 2.34 2.63 1c4aA1 GLU 279 H 0.06 0.65 0.04 -0.55 8.60 8.81 1c4aA1 GLU 279 HA -0.01 0.04 0.44 -0.75 4.29 4.01 1c4aA1 GLU 279 HB2 0.06 0.03 0.13 -0.04 2.09 2.27 1c4aA1 GLU 279 HB3 0.04 0.00 0.12 -0.04 1.99 2.12 1c4aA1 GLU 279 HG2 -0.12 -0.01 -0.17 -0.04 2.34 2.00 1c4aA1 GLU 279 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1c4aA1 ALA 280 H -0.00 0.64 -0.07 -0.55 8.40 8.42 1c4aA1 ALA 280 HA -0.21 0.04 0.62 -0.75 4.34 4.04 1c4aA1 ALA 280 HB3 -0.23 0.00 0.05 -0.04 1.41 1.19 1c4aA1 THR 281 H 0.13 0.30 -0.35 -0.55 8.28 7.81 1c4aA1 THR 281 HA 0.18 0.06 0.47 -0.75 4.39 4.35 1c4aA1 THR 281 HB 0.05 0.10 0.02 -0.04 4.32 4.45 1c4aA1 THR 281 HG23 -0.04 0.05 -0.12 -0.04 1.22 1.07 1c4aA1 GLU 282 H 0.01 0.36 -0.09 -0.55 8.60 8.33 1c4aA1 GLU 282 HA 0.00 0.11 0.47 -0.75 4.29 4.12 1c4aA1 GLU 282 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 1c4aA1 GLU 282 HB3 -0.03 0.01 0.15 -0.04 1.99 2.08 1c4aA1 GLU 282 HG2 -0.00 0.06 -0.12 -0.04 2.34 2.24 1c4aA1 GLU 282 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1c4aA1 LEU 283 H -0.09 0.35 -0.30 -0.55 8.37 7.78 1c4aA1 LEU 283 HA -0.07 0.11 0.45 -0.75 4.35 4.09 1c4aA1 LEU 283 HB2 -0.39 0.04 0.13 -0.04 1.64 1.38 1c4aA1 LEU 283 HB3 -0.23 0.07 0.13 -0.04 1.64 1.57 1c4aA1 LEU 283 HG -0.20 0.02 -0.22 -0.04 1.64 1.20 1c4aA1 LEU 283 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1c4aA1 LEU 283 HD23 -0.52 -0.04 -0.09 -0.04 0.89 0.20 1c4aA1 VAL 284 H -0.04 0.41 -0.20 -0.55 8.24 7.86 1c4aA1 VAL 284 HA -0.06 0.00 0.41 -0.75 4.13 3.73 1c4aA1 VAL 284 HB 0.04 0.11 0.14 -0.04 2.12 2.38 1c4aA1 VAL 284 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 1c4aA1 VAL 284 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 1c4aA1 GLN 285 H -0.01 0.40 -0.32 -0.55 8.47 8.00 1c4aA1 GLN 285 HA -0.02 0.03 0.52 -0.75 4.36 4.15 1c4aA1 GLN 285 HB2 -0.01 0.06 0.15 -0.04 2.15 2.30 1c4aA1 GLN 285 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 1c4aA1 GLN 285 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.31 1c4aA1 GLN 285 HG3 -0.01 0.09 0.03 -0.04 2.39 2.45 1c4aA1 GLN 285 HE21 -0.02 0.04 -0.05 -0.04 6.97 6.89 1c4aA1 GLN 285 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.55 1c4aA1 ARG 286 H -0.02 0.39 -0.23 -0.55 8.46 8.05 1c4aA1 ARG 286 HA -0.12 0.03 0.52 -0.75 4.34 4.01 1c4aA1 ARG 286 HB2 0.06 0.01 0.18 -0.04 1.90 2.10 1c4aA1 ARG 286 HB3 -0.16 0.12 -0.03 -0.04 1.80 1.70 1c4aA1 ARG 286 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.53 1c4aA1 ARG 286 HG3 -0.02 0.16 0.04 -0.04 1.67 1.81 1c4aA1 ARG 286 HD2 0.08 -0.15 0.03 -0.04 3.22 3.14 1c4aA1 ARG 286 HD3 -0.02 0.43 0.12 -0.04 3.22 3.70 1c4aA1 ILE 287 H 0.04 0.50 -0.14 -0.55 8.25 8.10 1c4aA1 ILE 287 HA 0.45 0.03 0.24 -0.75 4.18 4.15 1c4aA1 ILE 287 HB -0.08 0.10 0.07 -0.04 1.89 1.94 1c4aA1 ILE 287 HG12 -0.38 -0.05 -0.04 -0.04 1.49 0.98 1c4aA1 ILE 287 HG13 0.01 0.17 0.01 -0.04 1.21 1.35 1c4aA1 ILE 287 HG23 -0.21 -0.03 -0.10 -0.04 0.93 0.55 1c4aA1 ILE 287 HD13 -0.48 -0.06 -0.16 -0.04 0.88 0.14 1c4aA1 GLU 288 H 0.00 0.23 -0.74 -0.55 8.60 7.55 1c4aA1 GLU 288 HA 0.03 -0.06 0.59 -0.75 4.29 4.10 1c4aA1 GLU 288 HB2 -0.01 0.16 0.17 -0.04 2.09 2.37 1c4aA1 GLU 288 HB3 -0.01 -0.07 0.13 -0.04 1.99 2.00 1c4aA1 GLU 288 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 1c4aA1 GLU 288 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1c4aA1 ASN 289 H 0.06 0.37 0.15 -0.55 8.53 8.58 1c4aA1 ASN 289 HA 0.07 -0.01 0.38 -0.75 4.76 4.45 1c4aA1 ASN 289 HB2 -0.01 0.22 0.21 -0.04 2.88 3.26 1c4aA1 ASN 289 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.74 1c4aA1 ASN 289 HD21 0.02 -0.04 0.01 -0.04 7.03 6.97 1c4aA1 ASN 289 HD22 0.02 -0.01 0.00 -0.04 7.74 7.72 1c4aA1 ASN 290 H -0.14 0.17 0.01 -0.55 8.53 8.03 1c4aA1 ASN 290 HA -0.31 0.15 0.83 -0.75 4.76 4.67 1c4aA1 ASN 290 HB2 -0.13 -0.07 0.00 -0.04 2.88 2.65 1c4aA1 ASN 290 HB3 -0.04 0.01 -0.22 -0.04 2.79 2.51 1c4aA1 ASN 290 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.90 1c4aA1 ASN 290 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.60 1c4aA1 GLY 291 H -0.21 0.06 0.11 -0.55 8.43 7.84 1c4aA1 GLY 291 HA2 -0.19 -0.00 0.43 -0.51 4.01 3.73 1c4aA1 GLY 291 HA3 -0.42 0.37 0.93 -0.51 4.01 4.38 1c4aA1 PRO 292 HA -0.28 0.03 -0.40 -0.51 4.44 3.28 1c4aA1 PRO 292 HB2 0.03 0.11 -0.06 -0.04 2.28 2.32 1c4aA1 PRO 292 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 1c4aA1 PRO 292 HG2 0.03 0.00 -0.00 -0.04 2.03 2.01 1c4aA1 PRO 292 HG3 -0.02 -0.01 -0.03 -0.04 2.03 1.93 1c4aA1 PRO 292 HD2 0.02 0.10 0.01 -0.04 3.68 3.77 1c4aA1 PRO 292 HD3 -0.01 0.19 0.47 -0.04 3.65 4.26 1c4aA1 PHE 293 H 0.03 0.09 0.09 -0.55 8.34 8.01 1c4aA1 PHE 293 HA 0.04 0.13 0.88 -0.75 4.62 4.92 1c4aA1 PHE 293 HB2 0.01 -0.11 0.12 -0.04 3.15 3.13 1c4aA1 PHE 293 HB3 -0.06 0.24 0.14 -0.04 3.06 3.34 1c4aA1 PHE 293 HD2 0.09 -0.07 0.12 -0.04 7.28 7.39 1c4aA1 PHE 293 HE2 0.12 -0.05 -0.11 -0.04 7.38 7.30 1c4aA1 PHE 293 HZ 0.06 -0.12 -0.31 -0.04 7.32 6.91 1c4aA1 PRO 294 HA 0.24 0.16 0.41 -0.51 4.44 4.75 1c4aA1 PRO 294 HB2 -0.38 -0.01 -0.32 -0.04 2.28 1.53 1c4aA1 PRO 294 HB3 -0.05 0.06 -0.32 -0.04 2.02 1.66 1c4aA1 PRO 294 HG2 -0.38 -0.03 -0.08 -0.04 2.03 1.49 1c4aA1 PRO 294 HG3 -0.10 -0.05 -0.03 -0.04 2.03 1.81 1c4aA1 PRO 294 HD2 0.19 0.06 0.41 -0.04 3.68 4.30 1c4aA1 PRO 294 HD3 0.10 0.08 0.03 -0.04 3.65 3.82 1c4aA1 MET 295 H 0.21 0.61 0.29 -0.55 8.47 9.02 1c4aA1 MET 295 HA 0.22 0.46 0.93 -0.75 4.52 5.37 1c4aA1 MET 295 HB2 0.18 0.13 0.19 -0.04 2.15 2.60 1c4aA1 MET 295 HB3 0.27 -0.16 0.22 -0.04 2.03 2.32 1c4aA1 MET 295 HG2 0.28 -0.11 -0.12 -0.04 2.63 2.64 1c4aA1 MET 295 HG3 0.19 0.26 0.10 -0.04 2.56 3.06 1c4aA1 MET 295 HE3 -0.22 0.00 -0.02 -0.04 2.10 1.82 1c4aA1 PHE 296 H 0.45 0.59 0.18 -0.55 8.34 9.01 1c4aA1 PHE 296 HA 0.09 0.22 1.04 -0.75 4.62 5.22 1c4aA1 PHE 296 HB2 0.34 0.04 -0.06 -0.04 3.15 3.43 1c4aA1 PHE 296 HB3 0.48 -0.04 0.04 -0.04 3.06 3.50 1c4aA1 PHE 296 HD2 0.03 0.03 -0.19 -0.04 7.28 7.11 1c4aA1 PHE 296 HE2 0.06 0.01 -0.10 -0.04 7.38 7.31 1c4aA1 PHE 296 HZ 0.06 -0.00 -0.08 -0.04 7.32 7.26 1c4aA1 THR 297 H 0.12 0.32 0.35 -0.55 8.28 8.52 1c4aA1 THR 297 HA 0.28 0.13 0.62 -0.75 4.39 4.67 1c4aA1 THR 297 HB 0.10 -0.16 0.18 -0.04 4.32 4.39 1c4aA1 THR 297 HG23 -0.07 0.04 0.04 -0.04 1.22 1.19 1c4aA1 SER 298 H 0.23 0.13 0.17 -0.55 8.46 8.44 1c4aA1 SER 298 HA 0.27 0.18 0.82 -0.75 4.49 5.00 1c4aA1 SER 298 HB2 0.28 0.00 0.14 -0.04 3.95 4.33 1c4aA1 SER 298 HB3 0.24 0.07 -0.07 -0.04 3.93 4.13 1c4aA1 CYS 299 H 0.19 0.02 0.03 -0.55 8.50 8.19 1c4aA1 CYS 299 HA 0.14 0.19 0.62 -0.75 4.58 4.78 1c4aA1 CYS 299 HB2 0.15 -0.07 0.15 -0.04 2.97 3.16 1c4aA1 CYS 299 HB3 0.17 0.13 0.08 -0.04 2.97 3.30 1c4aA1 CYS 300 H 0.22 0.18 -0.09 -0.55 8.50 8.26 1c4aA1 CYS 300 HA 0.08 0.16 0.91 -0.75 4.58 4.97 1c4aA1 CYS 300 HB2 0.06 0.06 0.20 -0.04 2.97 3.24 1c4aA1 CYS 300 HB3 0.23 0.21 0.23 -0.04 2.97 3.60 1c4aA1 PRO 301 HA -0.01 0.20 0.48 -0.51 4.44 4.60 1c4aA1 PRO 301 HB2 0.06 0.13 -0.09 -0.04 2.28 2.34 1c4aA1 PRO 301 HB3 0.06 0.15 0.03 -0.04 2.02 2.22 1c4aA1 PRO 301 HG2 0.04 -0.17 -0.07 -0.04 2.03 1.79 1c4aA1 PRO 301 HG3 0.05 0.04 -0.15 -0.04 2.03 1.93 1c4aA1 PRO 301 HD2 0.06 -0.00 0.30 -0.04 3.68 4.00 1c4aA1 PRO 301 HD3 0.07 0.35 0.03 -0.04 3.65 4.05 1c4aA1 GLY 302 H 0.04 -0.01 -0.17 -0.55 8.43 7.74 1c4aA1 GLY 302 HA2 -0.01 0.41 0.57 -0.51 4.01 4.46 1c4aA1 GLY 302 HA3 0.03 -0.12 0.27 -0.51 4.01 3.68 1c4aA1 TRP 303 H 0.20 -0.02 -0.23 -0.55 7.97 7.38 1c4aA1 TRP 303 HA -0.09 0.07 0.41 -0.75 4.62 4.25 1c4aA1 TRP 303 HB2 -0.09 -0.10 -0.16 -0.04 3.23 2.84 1c4aA1 TRP 303 HB3 -0.06 0.01 0.06 -0.04 3.23 3.20 1c4aA1 TRP 303 HD1 -0.03 -0.20 -0.08 -0.04 7.22 6.88 1c4aA1 TRP 303 HE1 0.03 0.59 0.08 -0.04 10.20 10.85 1c4aA1 TRP 303 HE3 -0.14 -0.09 -0.04 -0.04 7.59 7.28 1c4aA1 TRP 303 HZ2 -0.40 0.10 -0.08 -0.04 7.44 7.02 1c4aA1 TRP 303 HZ3 -0.22 0.04 -0.12 -0.04 7.13 6.79 1c4aA1 TRP 303 HH2 -0.71 0.09 -0.08 -0.04 7.19 6.44 1c4aA1 VAL 304 H -0.15 0.30 -0.16 -0.55 8.24 7.68 1c4aA1 VAL 304 HA -0.87 0.11 0.38 -0.75 4.13 3.00 1c4aA1 VAL 304 HB -0.27 -0.01 0.12 -0.04 2.12 1.93 1c4aA1 VAL 304 HG13 -0.93 0.02 -0.11 -0.04 0.97 -0.08 1c4aA1 VAL 304 HG23 -0.24 0.06 -0.04 -0.04 0.95 0.70 1c4aA1 ARG 305 H -0.18 0.39 -0.24 -0.55 8.46 7.88 1c4aA1 ARG 305 HA -0.18 0.08 0.40 -0.75 4.34 3.89 1c4aA1 ARG 305 HB2 -0.11 0.02 0.22 -0.04 1.90 1.99 1c4aA1 ARG 305 HB3 -0.12 0.10 0.01 -0.04 1.80 1.75 1c4aA1 ARG 305 HG2 -0.21 0.03 0.02 -0.04 1.67 1.48 1c4aA1 ARG 305 HG3 -0.16 0.03 0.07 -0.04 1.67 1.57 1c4aA1 ARG 305 HD2 -0.87 -0.06 -0.05 -0.04 3.22 2.20 1c4aA1 ARG 305 HD3 -0.28 -0.02 -0.08 -0.04 3.22 2.80 1c4aA1 GLN 306 H -0.07 0.29 -0.21 -0.55 8.47 7.94 1c4aA1 GLN 306 HA 0.20 0.08 0.43 -0.75 4.36 4.32 1c4aA1 GLN 306 HB2 0.07 -0.07 0.12 -0.04 2.15 2.23 1c4aA1 GLN 306 HB3 0.17 0.09 0.12 -0.04 2.02 2.35 1c4aA1 GLN 306 HG2 0.06 0.04 -0.20 -0.04 2.40 2.26 1c4aA1 GLN 306 HG3 -0.09 0.02 0.04 -0.04 2.39 2.32 1c4aA1 GLN 306 HE21 -0.67 0.23 0.13 -0.04 6.97 6.62 1c4aA1 GLN 306 HE22 -1.62 0.06 0.00 -0.04 7.69 6.09 1c4aA1 ALA 307 H -0.49 0.53 -0.22 -0.55 8.40 7.67 1c4aA1 ALA 307 HA -0.13 -0.01 0.43 -0.75 4.34 3.88 1c4aA1 ALA 307 HB3 -0.98 0.04 0.03 -0.04 1.41 0.47 1c4aA1 GLU 308 H -0.27 0.57 -0.05 -0.55 8.60 8.31 1c4aA1 GLU 308 HA -0.11 -0.00 0.22 -0.75 4.29 3.64 1c4aA1 GLU 308 HB2 -0.14 0.03 0.14 -0.04 2.09 2.08 1c4aA1 GLU 308 HB3 -0.08 0.11 -0.01 -0.04 1.99 1.97 1c4aA1 GLU 308 HG2 -0.10 -0.11 0.00 -0.04 2.34 2.09 1c4aA1 GLU 308 HG3 -0.30 0.14 0.01 -0.04 2.34 2.15 1c4aA1 ASN 309 H -0.08 0.33 -0.40 -0.55 8.53 7.84 1c4aA1 ASN 309 HA -0.17 0.14 0.56 -0.75 4.76 4.53 1c4aA1 ASN 309 HB2 -0.09 0.01 0.09 -0.04 2.88 2.84 1c4aA1 ASN 309 HB3 -0.42 -0.11 0.04 -0.04 2.79 2.25 1c4aA1 ASN 309 HD21 -0.09 0.02 -0.08 -0.04 7.03 6.84 1c4aA1 ASN 309 HD22 -0.01 0.02 -0.15 -0.04 7.74 7.57 1c4aA1 TYR 310 H 0.06 0.36 -0.05 -0.55 8.29 8.11 1c4aA1 TYR 310 HA -0.15 0.20 1.03 -0.75 4.56 4.89 1c4aA1 TYR 310 HB2 -0.07 0.10 0.07 -0.04 3.06 3.12 1c4aA1 TYR 310 HB3 -0.29 -0.06 0.06 -0.04 2.98 2.66 1c4aA1 TYR 310 HD2 0.05 0.06 0.05 -0.04 7.15 7.28 1c4aA1 TYR 310 HE2 0.08 0.02 0.01 -0.04 6.85 6.92 1c4aA1 TYR 311 H 0.04 0.37 0.05 -0.55 8.29 8.19 1c4aA1 TYR 311 HA 0.04 0.17 0.83 -0.75 4.56 4.85 1c4aA1 TYR 311 HB2 -0.05 -0.04 0.15 -0.04 3.06 3.08 1c4aA1 TYR 311 HB3 -0.01 -0.08 0.16 -0.04 2.98 3.00 1c4aA1 TYR 311 HD2 0.06 -0.01 -0.08 -0.04 7.15 7.08 1c4aA1 TYR 311 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.67 1c4aA1 PRO 312 HA -0.04 0.05 0.33 -0.51 4.44 4.27 1c4aA1 PRO 312 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 1c4aA1 PRO 312 HB3 -0.03 0.23 0.09 -0.04 2.02 2.27 1c4aA1 PRO 312 HG2 -0.00 -0.03 -0.02 -0.04 2.03 1.93 1c4aA1 PRO 312 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.02 1c4aA1 PRO 312 HD2 -0.03 0.12 -0.14 -0.04 3.68 3.60 1c4aA1 PRO 312 HD3 -0.06 0.19 -0.28 -0.04 3.65 3.46 1c4aA1 GLU 313 H 0.06 0.11 -0.43 -0.55 8.60 7.79 1c4aA1 GLU 313 HA 0.04 0.13 0.48 -0.75 4.29 4.19 1c4aA1 GLU 313 HB2 0.06 0.03 0.08 -0.04 2.09 2.22 1c4aA1 GLU 313 HB3 0.06 0.00 0.04 -0.04 1.99 2.05 1c4aA1 GLU 313 HG2 0.11 0.04 -0.24 -0.04 2.34 2.20 1c4aA1 GLU 313 HG3 0.10 0.02 -0.05 -0.04 2.34 2.37 1c4aA1 LEU 314 H 0.03 0.50 -0.30 -0.55 8.37 8.04 1c4aA1 LEU 314 HA 0.06 0.18 0.72 -0.75 4.35 4.55 1c4aA1 LEU 314 HB2 -0.17 0.12 0.03 -0.04 1.64 1.57 1c4aA1 LEU 314 HB3 -0.38 -0.04 0.04 -0.04 1.64 1.22 1c4aA1 LEU 314 HG 0.06 -0.03 -0.03 -0.04 1.64 1.59 1c4aA1 LEU 314 HD13 -0.34 -0.02 -0.04 -0.04 0.93 0.50 1c4aA1 LEU 314 HD23 0.11 0.03 -0.11 -0.04 0.89 0.87 1c4aA1 LEU 315 H -0.02 0.36 -0.31 -0.55 8.37 7.86 1c4aA1 LEU 315 HA -0.05 -0.02 0.34 -0.75 4.35 3.86 1c4aA1 LEU 315 HB2 0.02 0.19 0.00 -0.04 1.64 1.81 1c4aA1 LEU 315 HB3 0.06 0.06 -0.06 -0.04 1.64 1.66 1c4aA1 LEU 315 HG -0.08 0.03 -0.09 -0.04 1.64 1.47 1c4aA1 LEU 315 HD13 0.01 0.01 -0.19 -0.04 0.93 0.71 1c4aA1 LEU 315 HD23 -0.18 -0.04 -0.10 -0.04 0.89 0.52 1c4aA1 ASN 316 H 0.05 0.14 -0.40 -0.55 8.53 7.78 1c4aA1 ASN 316 HA 0.07 0.15 0.63 -0.75 4.76 4.85 1c4aA1 ASN 316 HB2 0.06 0.01 0.03 -0.04 2.88 2.94 1c4aA1 ASN 316 HB3 0.07 0.05 -0.14 -0.04 2.79 2.72 1c4aA1 ASN 316 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.98 1c4aA1 ASN 316 HD22 0.04 0.00 -0.00 -0.04 7.74 7.73 1c4aA1 ASN 317 H 0.13 0.11 -0.24 -0.55 8.53 7.98 1c4aA1 ASN 317 HA 0.18 0.13 0.50 -0.75 4.76 4.82 1c4aA1 ASN 317 HB2 0.38 0.02 0.06 -0.04 2.88 3.30 1c4aA1 ASN 317 HB3 0.49 0.31 0.11 -0.04 2.79 3.66 1c4aA1 ASN 317 HD21 0.14 0.00 -0.01 -0.04 7.03 7.11 1c4aA1 ASN 317 HD22 0.14 -0.09 0.08 -0.04 7.74 7.83 1c4aA1 LEU 318 H 0.16 0.15 -0.43 -0.55 8.37 7.71 1c4aA1 LEU 318 HA 0.36 -0.08 0.48 -0.75 4.35 4.36 1c4aA1 LEU 318 HB2 0.18 0.16 0.02 -0.04 1.64 1.95 1c4aA1 LEU 318 HB3 0.21 -0.02 -0.07 -0.04 1.64 1.71 1c4aA1 LEU 318 HG -0.03 0.05 0.01 -0.04 1.64 1.63 1c4aA1 LEU 318 HD13 -0.14 -0.04 0.01 -0.04 0.93 0.72 1c4aA1 LEU 318 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 1c4aA1 SER 319 H 0.26 0.37 0.19 -0.55 8.46 8.74 1c4aA1 SER 319 HA 0.10 0.07 0.44 -0.75 4.49 4.35 1c4aA1 SER 319 HB2 0.18 0.09 0.16 -0.04 3.95 4.34 1c4aA1 SER 319 HB3 0.18 -0.16 0.16 -0.04 3.93 4.07 1c4aA1 SER 320 H -0.03 0.11 0.16 -0.55 8.46 8.16 1c4aA1 SER 320 HA -0.01 0.24 0.42 -0.75 4.49 4.39 1c4aA1 SER 320 HB2 -0.19 -0.02 -0.01 -0.04 3.95 3.68 1c4aA1 SER 320 HB3 -0.07 0.10 0.08 -0.04 3.93 4.00 1c4aA1 ALA 321 H -0.08 -0.07 -0.20 -0.55 8.40 7.50 1c4aA1 ALA 321 HA 0.03 0.14 0.40 -0.75 4.34 4.16 1c4aA1 ALA 321 HB3 0.06 -0.05 0.06 -0.04 1.41 1.44 1c4aA1 LYS 322 H 0.15 0.48 0.29 -0.55 8.42 8.79 1c4aA1 LYS 322 HA 0.12 0.13 0.55 -0.75 4.32 4.37 1c4aA1 LYS 322 HB2 0.10 0.07 0.01 -0.04 1.87 2.00 1c4aA1 LYS 322 HB3 0.08 -0.19 -0.07 -0.04 1.79 1.57 1c4aA1 LYS 322 HG2 0.08 -0.05 -0.15 -0.04 1.46 1.30 1c4aA1 LYS 322 HG3 0.16 0.02 -0.37 -0.04 1.46 1.23 1c4aA1 LYS 322 HD2 0.08 0.04 -0.31 -0.04 1.69 1.46 1c4aA1 LYS 322 HD3 0.06 -0.12 -0.36 -0.04 1.68 1.22 1c4aA1 LYS 322 HE2 0.07 -0.13 -0.13 -0.04 2.99 2.76 1c4aA1 LYS 322 HE3 0.21 0.26 -0.25 -0.04 2.99 3.17 1c4aA1 SER 323 H 0.10 0.14 0.11 -0.55 8.46 8.26 1c4aA1 SER 323 HA 0.14 0.08 0.48 -0.75 4.49 4.44 1c4aA1 SER 323 HB2 0.11 0.01 0.23 -0.04 3.95 4.26 1c4aA1 SER 323 HB3 0.11 0.19 0.20 -0.04 3.93 4.38 1c4aA1 PRO 324 HA 0.07 0.23 0.34 -0.51 4.44 4.58 1c4aA1 PRO 324 HB2 0.02 -0.07 0.05 -0.04 2.28 2.23 1c4aA1 PRO 324 HB3 -0.08 0.07 -0.18 -0.04 2.02 1.79 1c4aA1 PRO 324 HG2 0.21 -0.01 0.09 -0.04 2.03 2.28 1c4aA1 PRO 324 HG3 0.07 0.12 0.08 -0.04 2.03 2.26 1c4aA1 PRO 324 HD2 0.18 0.07 0.25 -0.04 3.68 4.14 1c4aA1 PRO 324 HD3 0.22 0.21 0.22 -0.04 3.65 4.26 1c4aA1 GLN 325 H 0.06 0.07 -0.23 -0.55 8.47 7.83 1c4aA1 GLN 325 HA 0.05 0.08 0.34 -0.75 4.36 4.07 1c4aA1 GLN 325 HB2 0.02 -0.07 0.04 -0.04 2.15 2.09 1c4aA1 GLN 325 HB3 0.05 -0.05 0.05 -0.04 2.02 2.03 1c4aA1 GLN 325 HG2 0.05 0.12 -0.39 -0.04 2.40 2.14 1c4aA1 GLN 325 HG3 0.04 0.04 -0.10 -0.04 2.39 2.33 1c4aA1 GLN 325 HE21 0.02 0.21 0.04 -0.04 6.97 7.19 1c4aA1 GLN 325 HE22 0.02 0.05 -0.10 -0.04 7.69 7.63 1c4aA1 GLN 326 H 0.07 0.03 -0.22 -0.55 8.47 7.81 1c4aA1 GLN 326 HA 0.06 0.13 0.32 -0.75 4.36 4.11 1c4aA1 GLN 326 HB2 0.04 -0.06 0.07 -0.04 2.15 2.17 1c4aA1 GLN 326 HB3 0.01 0.15 -0.03 -0.04 2.02 2.12 1c4aA1 GLN 326 HG2 0.02 -0.19 -0.02 -0.04 2.40 2.17 1c4aA1 GLN 326 HG3 -0.05 0.10 -0.03 -0.04 2.39 2.37 1c4aA1 GLN 326 HE21 -0.02 0.08 0.06 -0.04 6.97 7.05 1c4aA1 GLN 326 HE22 -0.03 0.05 0.02 -0.04 7.69 7.69 1c4aA1 ILE 327 H 0.10 0.60 -0.21 -0.55 8.25 8.19 1c4aA1 ILE 327 HA 0.05 0.14 0.41 -0.75 4.18 4.03 1c4aA1 ILE 327 HB 0.09 0.14 -0.16 -0.04 1.89 1.92 1c4aA1 ILE 327 HG12 -0.02 -0.06 0.03 -0.04 1.49 1.39 1c4aA1 ILE 327 HG13 0.04 0.13 0.09 -0.04 1.21 1.43 1c4aA1 ILE 327 HG23 0.09 -0.04 -0.08 -0.04 0.93 0.85 1c4aA1 ILE 327 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.79 1c4aA1 PHE 328 H 0.25 0.45 -0.21 -0.55 8.34 8.27 1c4aA1 PHE 328 HA 0.11 0.01 0.47 -0.75 4.62 4.46 1c4aA1 PHE 328 HB2 0.08 -0.13 0.15 -0.04 3.15 3.21 1c4aA1 PHE 328 HB3 0.05 0.13 0.14 -0.04 3.06 3.33 1c4aA1 PHE 328 HD2 0.14 0.01 -0.17 -0.04 7.28 7.21 1c4aA1 PHE 328 HE2 -0.05 0.17 -0.08 -0.04 7.38 7.38 1c4aA1 PHE 328 HZ 0.20 0.01 -0.14 -0.04 7.32 7.35 1c4aA1 GLY 329 H 0.22 0.39 -0.28 -0.55 8.43 8.22 1c4aA1 GLY 329 HA2 0.06 0.04 0.38 -0.51 4.01 3.98 1c4aA1 GLY 329 HA3 0.10 0.02 0.08 -0.51 4.01 3.70 1c4aA1 THR 330 H 0.06 0.35 -0.24 -0.55 8.28 7.89 1c4aA1 THR 330 HA 0.05 0.11 0.43 -0.75 4.39 4.22 1c4aA1 THR 330 HB 0.04 -0.03 0.12 -0.04 4.32 4.41 1c4aA1 THR 330 HG23 0.09 0.08 -0.08 -0.04 1.22 1.27 1c4aA1 ALA 331 H 0.03 0.41 -0.16 -0.55 8.40 8.14 1c4aA1 ALA 331 HA 0.23 -0.07 0.43 -0.75 4.34 4.17 1c4aA1 ALA 331 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 1c4aA1 SER 332 H -0.12 0.39 -0.46 -0.55 8.46 7.73 1c4aA1 SER 332 HA -0.11 -0.08 0.41 -0.75 4.49 3.96 1c4aA1 SER 332 HB2 -0.11 0.13 0.18 -0.04 3.95 4.11 1c4aA1 SER 332 HB3 -0.01 0.09 -0.17 -0.04 3.93 3.80 1c4aA1 LYS 333 H 0.02 0.38 -0.29 -0.55 8.42 7.98 1c4aA1 LYS 333 HA 0.03 0.18 0.85 -0.75 4.32 4.63 1c4aA1 LYS 333 HB2 0.03 0.04 0.02 -0.04 1.87 1.92 1c4aA1 LYS 333 HB3 0.03 -0.06 0.13 -0.04 1.79 1.84 1c4aA1 LYS 333 HG2 0.02 0.17 0.01 -0.04 1.46 1.62 1c4aA1 LYS 333 HG3 0.02 0.08 -0.08 -0.04 1.46 1.43 1c4aA1 LYS 333 HD2 0.04 0.11 0.02 -0.04 1.69 1.82 1c4aA1 LYS 333 HD3 0.05 -0.06 -0.47 -0.04 1.68 1.16 1c4aA1 LYS 333 HE2 0.03 -0.13 -0.28 -0.04 2.99 2.56 1c4aA1 LYS 333 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.92 1c4aA1 THR 334 H 0.00 0.06 -0.31 -0.55 8.28 7.49 1c4aA1 THR 334 HA -0.01 0.21 0.90 -0.75 4.39 4.74 1c4aA1 THR 334 HB 0.18 -0.02 0.01 -0.04 4.32 4.44 1c4aA1 THR 334 HG23 0.11 0.02 -0.15 -0.04 1.22 1.15 1c4aA1 TYR 335 H -0.12 0.10 0.20 -0.55 8.29 7.93 1c4aA1 TYR 335 HA -1.27 0.06 0.41 -0.75 4.56 2.99 1c4aA1 TYR 335 HB2 -0.69 -0.05 0.11 -0.04 3.06 2.39 1c4aA1 TYR 335 HB3 -0.19 0.07 0.20 -0.04 2.98 3.02 1c4aA1 TYR 335 HD2 -0.34 0.02 -0.05 -0.04 7.15 6.74 1c4aA1 TYR 335 HE2 -0.06 0.04 -0.05 -0.04 6.85 6.74 1c4aA1 TYR 336 H -0.05 0.47 0.03 -0.55 8.29 8.19 1c4aA1 TYR 336 HA -0.51 -0.05 0.37 -0.75 4.56 3.61 1c4aA1 TYR 336 HB2 -0.20 -0.15 0.01 -0.04 3.06 2.68 1c4aA1 TYR 336 HB3 -0.13 0.24 0.07 -0.04 2.98 3.13 1c4aA1 TYR 336 HD2 -0.06 0.04 -0.10 -0.04 7.15 6.99 1c4aA1 TYR 336 HE2 0.05 -0.05 -0.12 -0.04 6.85 6.69 1c4aA1 PRO 337 HA -0.41 0.11 0.62 -0.51 4.44 4.25 1c4aA1 PRO 337 HB2 -0.13 0.04 -0.10 -0.04 2.28 2.05 1c4aA1 PRO 337 HB3 -0.13 0.13 -0.06 -0.04 2.02 1.92 1c4aA1 PRO 337 HG2 -0.03 0.04 -0.12 -0.04 2.03 1.88 1c4aA1 PRO 337 HG3 -0.05 -0.00 -0.13 -0.04 2.03 1.81 1c4aA1 PRO 337 HD2 -0.12 0.01 -0.70 -0.04 3.68 2.83 1c4aA1 PRO 337 HD3 0.04 0.28 -0.26 -0.04 3.65 3.66 1c4aA1 SER 338 H -0.34 0.26 -0.37 -0.55 8.46 7.46 1c4aA1 SER 338 HA -0.14 -0.06 0.34 -0.75 4.49 3.88 1c4aA1 SER 338 HB2 -0.42 0.11 0.21 -0.04 3.95 3.81 1c4aA1 SER 338 HB3 -0.09 -0.12 0.00 -0.04 3.93 3.68 1c4aA1 ILE 339 H -0.47 0.22 -0.01 -0.55 8.25 7.43 1c4aA1 ILE 339 HA -0.18 -0.04 0.49 -0.75 4.18 3.69 1c4aA1 ILE 339 HB -0.17 -0.12 0.05 -0.04 1.89 1.61 1c4aA1 ILE 339 HG12 -0.65 0.19 0.08 -0.04 1.49 1.07 1c4aA1 ILE 339 HG13 -0.40 0.11 -0.21 -0.04 1.21 0.67 1c4aA1 ILE 339 HG23 -0.30 -0.00 0.01 -0.04 0.93 0.59 1c4aA1 ILE 339 HD13 -0.20 -0.06 -0.07 -0.04 0.88 0.51 1c4aA1 SER 340 H -0.15 -0.04 0.06 -0.55 8.46 7.78 1c4aA1 SER 340 HA -0.15 -0.12 0.34 -0.75 4.49 3.81 1c4aA1 SER 340 HB2 -0.24 -0.06 0.03 -0.04 3.95 3.64 1c4aA1 SER 340 HB3 -0.21 -0.16 -0.11 -0.04 3.93 3.40 1c4aA1 GLY 341 H -0.12 -0.04 0.01 -0.55 8.43 7.73 1c4aA1 GLY 341 HA2 -0.14 0.33 0.17 -0.51 4.01 3.86 1c4aA1 GLY 341 HA3 -0.09 -0.13 0.36 -0.51 4.01 3.63 1c4aA1 LEU 342 H -0.21 0.76 0.55 -0.55 8.37 8.93 1c4aA1 LEU 342 HA -0.09 0.04 0.79 -0.75 4.35 4.34 1c4aA1 LEU 342 HB2 -0.24 0.15 0.06 -0.04 1.64 1.56 1c4aA1 LEU 342 HB3 -0.12 -0.02 -0.04 -0.04 1.64 1.43 1c4aA1 LEU 342 HG -0.25 -0.06 -0.35 -0.04 1.64 0.94 1c4aA1 LEU 342 HD13 -0.62 0.01 -0.08 -0.04 0.93 0.19 1c4aA1 LEU 342 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.70 1c4aA1 ASP 343 H -0.04 0.12 0.16 -0.55 8.40 8.09 1c4aA1 ASP 343 HA -0.03 0.22 0.76 -0.75 4.63 4.82 1c4aA1 ASP 343 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 1c4aA1 ASP 343 HB3 -0.00 -0.06 0.19 -0.04 2.70 2.79 1c4aA1 PRO 344 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1c4aA1 PRO 344 HB2 0.01 -0.08 0.12 -0.04 2.28 2.29 1c4aA1 PRO 344 HB3 0.01 0.23 0.22 -0.04 2.02 2.44 1c4aA1 PRO 344 HG2 -0.01 -0.01 0.14 -0.04 2.03 2.12 1c4aA1 PRO 344 HG3 -0.03 0.12 0.08 -0.04 2.03 2.16 1c4aA1 PRO 344 HD2 -0.01 -0.00 0.27 -0.04 3.68 3.89 1c4aA1 PRO 344 HD3 -0.04 0.39 0.32 -0.04 3.65 4.28 1c4aA1 LYS 345 H 0.02 0.04 -0.28 -0.55 8.42 7.65 1c4aA1 LYS 345 HA 0.04 0.10 0.41 -0.75 4.32 4.11 1c4aA1 LYS 345 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 1c4aA1 LYS 345 HB3 0.02 -0.07 0.04 -0.04 1.79 1.73 1c4aA1 LYS 345 HG2 0.04 0.05 -0.21 -0.04 1.46 1.31 1c4aA1 LYS 345 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1c4aA1 LYS 345 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1c4aA1 LYS 345 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 1c4aA1 LYS 345 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1c4aA1 LYS 345 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1c4aA1 ASN 346 H 0.04 0.36 -0.23 -0.55 8.53 8.15 1c4aA1 ASN 346 HA 0.09 0.10 0.61 -0.75 4.76 4.81 1c4aA1 ASN 346 HB2 0.05 0.04 0.12 -0.04 2.88 3.04 1c4aA1 ASN 346 HB3 0.07 0.21 0.15 -0.04 2.79 3.18 1c4aA1 ASN 346 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 1c4aA1 ASN 346 HD22 0.02 -0.03 0.09 -0.04 7.74 7.78 1c4aA1 VAL 347 H 0.09 0.32 -0.24 -0.55 8.24 7.87 1c4aA1 VAL 347 HA 0.23 0.18 0.82 -0.75 4.13 4.61 1c4aA1 VAL 347 HB 0.11 0.13 0.14 -0.04 2.12 2.46 1c4aA1 VAL 347 HG13 0.20 0.01 -0.10 -0.04 0.97 1.05 1c4aA1 VAL 347 HG23 0.12 0.01 -0.05 -0.04 0.95 0.99 1c4aA1 PHE 348 H 0.29 0.55 0.21 -0.55 8.34 8.84 1c4aA1 PHE 348 HA 0.08 0.15 0.77 -0.75 4.62 4.86 1c4aA1 PHE 348 HB2 0.07 0.10 -0.19 -0.04 3.15 3.08 1c4aA1 PHE 348 HB3 0.08 -0.07 -0.02 -0.04 3.06 3.01 1c4aA1 PHE 348 HD2 0.08 0.01 -0.23 -0.04 7.28 7.10 1c4aA1 PHE 348 HE2 0.06 -0.07 -0.20 -0.04 7.38 7.13 1c4aA1 PHE 348 HZ 0.03 -0.07 -0.20 -0.04 7.32 7.04 1c4aA1 THR 349 H -0.23 0.19 0.11 -0.55 8.28 7.80 1c4aA1 THR 349 HA 0.16 0.24 1.08 -0.75 4.39 5.11 1c4aA1 THR 349 HB 0.02 -0.07 0.22 -0.04 4.32 4.45 1c4aA1 THR 349 HG23 0.23 -0.02 -0.18 -0.04 1.22 1.20 1c4aA1 VAL 350 H 0.17 0.87 0.40 -0.55 8.24 9.13 1c4aA1 VAL 350 HA 0.13 0.19 0.85 -0.75 4.13 4.54 1c4aA1 VAL 350 HB 0.10 0.06 0.12 -0.04 2.12 2.37 1c4aA1 VAL 350 HG13 0.16 -0.04 -0.18 -0.04 0.97 0.87 1c4aA1 VAL 350 HG23 0.52 0.02 -0.19 -0.04 0.95 1.27 1c4aA1 THR 351 H 0.06 0.53 0.40 -0.55 8.28 8.71 1c4aA1 THR 351 HA -0.05 0.29 1.14 -0.75 4.39 5.01 1c4aA1 THR 351 HB -0.05 -0.09 0.04 -0.04 4.32 4.18 1c4aA1 THR 351 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1c4aA1 VAL 352 H -0.07 0.51 0.36 -0.55 8.24 8.49 1c4aA1 VAL 352 HA -0.02 0.45 1.00 -0.75 4.13 4.81 1c4aA1 VAL 352 HB -0.05 -0.17 0.17 -0.04 2.12 2.02 1c4aA1 VAL 352 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.74 1c4aA1 VAL 352 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.71 1c4aA1 MET 353 H -0.03 0.66 0.31 -0.55 8.47 8.87 1c4aA1 MET 353 HA -0.03 0.14 1.04 -0.75 4.52 4.91 1c4aA1 MET 353 HB2 -0.03 0.17 0.05 -0.04 2.15 2.29 1c4aA1 MET 353 HB3 -0.02 -0.17 0.07 -0.04 2.03 1.88 1c4aA1 MET 353 HG2 -0.03 0.03 -0.45 -0.04 2.63 2.15 1c4aA1 MET 353 HG3 -0.01 0.04 -0.11 -0.04 2.56 2.43 1c4aA1 MET 353 HE3 -0.05 0.04 -0.10 -0.04 2.10 1.95 1c4aA1 PRO 354 HA -0.03 0.15 0.45 -0.51 4.44 4.50 1c4aA1 PRO 354 HB2 -0.02 0.16 0.17 -0.04 2.28 2.55 1c4aA1 PRO 354 HB3 -0.02 0.06 0.01 -0.04 2.02 2.02 1c4aA1 PRO 354 HG2 -0.01 -0.04 -0.02 -0.04 2.03 1.92 1c4aA1 PRO 354 HG3 -0.02 -0.01 0.04 -0.04 2.03 2.00 1c4aA1 PRO 354 HD2 -0.02 0.09 0.26 -0.04 3.68 3.97 1c4aA1 PRO 354 HD3 -0.03 0.07 0.10 -0.04 3.65 3.75 1c4aA1 CYS 355 H -0.03 0.24 -0.62 -0.55 8.50 7.55 1c4aA1 CYS 355 HA -0.03 -0.01 0.98 -0.75 4.58 4.77 1c4aA1 CYS 355 HB2 -0.01 0.07 -0.18 -0.04 2.97 2.81 1c4aA1 CYS 355 HB3 -0.01 0.07 0.03 -0.04 2.97 3.01 1c4aA1 THR 356 H -0.03 0.16 0.20 -0.55 8.28 8.06 1c4aA1 THR 356 HA -0.05 0.26 0.83 -0.75 4.39 4.69 1c4aA1 THR 356 HB -0.04 0.12 0.02 -0.04 4.32 4.38 1c4aA1 THR 356 HG23 -0.05 -0.00 -0.16 -0.04 1.22 0.97 1c4aA1 SER 357 H -0.01 -0.04 0.11 -0.55 8.46 7.97 1c4aA1 SER 357 HA 0.03 0.15 0.45 -0.75 4.49 4.36 1c4aA1 SER 357 HB2 -0.01 -0.02 -0.08 -0.04 3.95 3.79 1c4aA1 SER 357 HB3 0.02 -0.11 -0.05 -0.04 3.93 3.74 1c4aA1 LYS 358 H 0.01 -0.03 -0.39 -0.55 8.42 7.46 1c4aA1 LYS 358 HA 0.04 0.08 0.45 -0.75 4.32 4.13 1c4aA1 LYS 358 HB2 -0.01 0.11 -0.10 -0.04 1.87 1.83 1c4aA1 LYS 358 HB3 0.00 0.11 -0.08 -0.04 1.79 1.78 1c4aA1 LYS 358 HG2 0.01 -0.15 0.01 -0.04 1.46 1.29 1c4aA1 LYS 358 HG3 0.00 -0.03 0.00 -0.04 1.46 1.40 1c4aA1 LYS 358 HD2 0.02 0.03 0.02 -0.04 1.69 1.73 1c4aA1 LYS 358 HD3 0.04 0.05 0.06 -0.04 1.68 1.78 1c4aA1 LYS 358 HE2 0.04 -0.10 0.08 -0.04 2.99 2.97 1c4aA1 LYS 358 HE3 0.03 -0.05 0.06 -0.04 2.99 3.00 1c4aA1 LYS 359 H -0.01 0.22 -0.42 -0.55 8.42 7.65 1c4aA1 LYS 359 HA -0.04 0.07 0.44 -0.75 4.32 4.03 1c4aA1 LYS 359 HB2 -0.04 0.07 0.16 -0.04 1.87 2.03 1c4aA1 LYS 359 HB3 -0.13 0.23 0.11 -0.04 1.79 1.95 1c4aA1 LYS 359 HG2 -0.64 0.07 0.14 -0.04 1.46 0.99 1c4aA1 LYS 359 HG3 -0.17 -0.20 0.07 -0.04 1.46 1.12 1c4aA1 LYS 359 HD2 -0.11 -0.10 0.28 -0.04 1.69 1.72 1c4aA1 LYS 359 HD3 -0.27 0.22 0.17 -0.04 1.68 1.76 1c4aA1 LYS 359 HE2 -0.13 -0.14 0.05 -0.04 2.99 2.73 1c4aA1 LYS 359 HE3 -0.09 -0.14 0.09 -0.04 2.99 2.81 1c4aA1 PHE 360 H 0.18 0.12 -0.29 -0.55 8.34 7.79 1c4aA1 PHE 360 HA 0.03 0.11 0.42 -0.75 4.62 4.43 1c4aA1 PHE 360 HB2 0.01 -0.15 0.02 -0.04 3.15 2.99 1c4aA1 PHE 360 HB3 -0.00 0.12 0.09 -0.04 3.06 3.22 1c4aA1 PHE 360 HD2 0.01 -0.09 -0.12 -0.04 7.28 7.04 1c4aA1 PHE 360 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 1c4aA1 PHE 360 HZ 0.02 0.07 -0.02 -0.04 7.32 7.35 1c4aA1 GLU 361 H 0.15 0.26 -0.15 -0.55 8.60 8.31 1c4aA1 GLU 361 HA 0.03 0.07 0.36 -0.75 4.29 3.99 1c4aA1 GLU 361 HB2 0.10 -0.07 0.11 -0.04 2.09 2.18 1c4aA1 GLU 361 HB3 0.04 0.04 0.17 -0.04 1.99 2.20 1c4aA1 GLU 361 HG2 -0.01 0.08 -0.21 -0.04 2.34 2.16 1c4aA1 GLU 361 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1c4aA1 ALA 362 H 0.01 0.50 -0.11 -0.55 8.40 8.26 1c4aA1 ALA 362 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 1c4aA1 ALA 362 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1c4aA1 ASP 363 H -0.06 0.20 -0.51 -0.55 8.40 7.49 1c4aA1 ASP 363 HA -0.05 0.17 0.57 -0.75 4.63 4.57 1c4aA1 ASP 363 HB2 -0.09 0.03 0.14 -0.04 2.71 2.75 1c4aA1 ASP 363 HB3 -0.08 -0.08 0.14 -0.04 2.70 2.64 1c4aA1 ARG 364 H -0.18 0.28 -0.41 -0.55 8.46 7.59 1c4aA1 ARG 364 HA -0.28 0.04 0.52 -0.75 4.34 3.86 1c4aA1 ARG 364 HB2 -0.17 0.16 0.16 -0.04 1.90 2.01 1c4aA1 ARG 364 HB3 -0.11 -0.12 -0.01 -0.04 1.80 1.52 1c4aA1 ARG 364 HG2 -0.32 -0.04 0.01 -0.04 1.67 1.27 1c4aA1 ARG 364 HG3 -0.28 0.08 0.02 -0.04 1.67 1.46 1c4aA1 ARG 364 HD2 -0.10 0.02 0.03 -0.04 3.22 3.13 1c4aA1 ARG 364 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1c4aA1 PRO 365 HA -0.02 0.12 0.29 -0.51 4.44 4.31 1c4aA1 PRO 365 HB2 0.03 -0.05 0.09 -0.04 2.28 2.31 1c4aA1 PRO 365 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1c4aA1 PRO 365 HG2 0.00 -0.00 0.10 -0.04 2.03 2.09 1c4aA1 PRO 365 HG3 -0.03 0.08 0.13 -0.04 2.03 2.17 1c4aA1 PRO 365 HD2 -0.03 0.03 0.19 -0.04 3.68 3.82 1c4aA1 PRO 365 HD3 -0.13 0.18 0.30 -0.04 3.65 3.96 1c4aA1 GLN 366 H 0.08 0.04 -0.19 -0.55 8.47 7.86 1c4aA1 GLN 366 HA 0.08 0.17 0.60 -0.75 4.36 4.46 1c4aA1 GLN 366 HB2 0.33 -0.04 0.04 -0.04 2.15 2.45 1c4aA1 GLN 366 HB3 0.21 0.06 0.17 -0.04 2.02 2.42 1c4aA1 GLN 366 HG2 0.05 0.05 -0.01 -0.04 2.40 2.45 1c4aA1 GLN 366 HG3 0.08 -0.08 -0.02 -0.04 2.39 2.33 1c4aA1 GLN 366 HE21 -0.04 -0.00 0.02 -0.04 6.97 6.91 1c4aA1 GLN 366 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1c4aA1 MET 367 H -0.01 0.54 -0.33 -0.55 8.47 8.12 1c4aA1 MET 367 HA 0.02 0.08 0.62 -0.75 4.52 4.49 1c4aA1 MET 367 HB2 -0.07 0.29 0.19 -0.04 2.15 2.51 1c4aA1 MET 367 HB3 -0.06 -0.15 0.23 -0.04 2.03 2.00 1c4aA1 MET 367 HG2 -0.31 -0.11 -0.02 -0.04 2.63 2.15 1c4aA1 MET 367 HG3 -0.19 0.19 0.11 -0.04 2.56 2.63 1c4aA1 MET 367 HE3 -0.72 -0.03 -0.04 -0.04 2.10 1.27 1c4aA1 GLU 368 H 0.07 0.65 -0.17 -0.55 8.60 8.60 1c4aA1 GLU 368 HA 0.02 0.12 0.58 -0.75 4.29 4.25 1c4aA1 GLU 368 HB2 0.01 -0.02 -0.44 -0.04 2.09 1.60 1c4aA1 GLU 368 HB3 0.01 0.07 -0.37 -0.04 1.99 1.66 1c4aA1 GLU 368 HG2 0.02 0.24 -0.22 -0.04 2.34 2.34 1c4aA1 GLU 368 HG3 0.03 -0.06 -0.30 -0.04 2.34 1.97 1c4aA1 LYS 369 H 0.03 0.75 0.14 -0.55 8.42 8.78 1c4aA1 LYS 369 HA 0.03 0.07 0.83 -0.75 4.32 4.49 1c4aA1 LYS 369 HB2 0.04 0.07 -0.13 -0.04 1.87 1.81 1c4aA1 LYS 369 HB3 0.04 0.06 0.07 -0.04 1.79 1.92 1c4aA1 LYS 369 HG2 0.05 0.01 -0.03 -0.04 1.46 1.44 1c4aA1 LYS 369 HG3 0.03 -0.01 -0.18 -0.04 1.46 1.26 1c4aA1 LYS 369 HD2 0.02 -0.11 0.12 -0.04 1.69 1.68 1c4aA1 LYS 369 HD3 0.03 0.08 0.06 -0.04 1.68 1.81 1c4aA1 LYS 369 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1c4aA1 LYS 369 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 1c4aA1 ASP 370 H 0.02 0.18 0.11 -0.55 8.40 8.16 1c4aA1 ASP 370 HA 0.01 0.02 0.33 -0.75 4.63 4.24 1c4aA1 ASP 370 HB2 0.02 0.19 -0.02 -0.04 2.71 2.85 1c4aA1 ASP 370 HB3 0.01 0.00 0.21 -0.04 2.70 2.88 1c4aA1 GLY 371 H 0.02 0.07 -0.29 -0.55 8.43 7.68 1c4aA1 GLY 371 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 1c4aA1 GLY 371 HA3 0.01 0.12 0.47 -0.51 4.01 4.11 1c4aA1 LEU 372 H 0.02 0.47 -0.53 -0.55 8.37 7.78 1c4aA1 LEU 372 HA 0.01 0.11 0.86 -0.75 4.35 4.58 1c4aA1 LEU 372 HB2 0.02 0.12 0.13 -0.04 1.64 1.88 1c4aA1 LEU 372 HB3 0.02 0.11 -0.04 -0.04 1.64 1.69 1c4aA1 LEU 372 HG 0.02 0.14 -0.17 -0.04 1.64 1.59 1c4aA1 LEU 372 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.74 1c4aA1 LEU 372 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1c4aA1 ARG 373 H -0.02 0.15 0.09 -0.55 8.46 8.13 1c4aA1 ARG 373 HA -0.01 0.11 0.50 -0.75 4.34 4.18 1c4aA1 ARG 373 HB2 -0.08 -0.08 -0.16 -0.04 1.90 1.54 1c4aA1 ARG 373 HB3 -0.05 0.15 -0.07 -0.04 1.80 1.79 1c4aA1 ARG 373 HG2 -0.03 -0.00 0.05 -0.04 1.67 1.65 1c4aA1 ARG 373 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.58 1c4aA1 ARG 373 HD2 -0.01 -0.05 -0.16 -0.04 3.22 2.95 1c4aA1 ARG 373 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1c4aA1 ASP 374 H -0.00 0.58 0.23 -0.55 8.40 8.66 1c4aA1 ASP 374 HA 0.02 0.15 0.24 -0.75 4.63 4.28 1c4aA1 ASP 374 HB2 0.01 -0.06 0.16 -0.04 2.71 2.77 1c4aA1 ASP 374 HB3 0.04 -0.11 -0.05 -0.04 2.70 2.53 1c4aA1 ILE 375 H -0.01 0.25 0.03 -0.55 8.25 7.98 1c4aA1 ILE 375 HA 0.00 0.15 0.79 -0.75 4.18 4.36 1c4aA1 ILE 375 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 1c4aA1 ILE 375 HG12 0.06 -0.05 -0.37 -0.04 1.49 1.10 1c4aA1 ILE 375 HG13 0.07 -0.20 -0.27 -0.04 1.21 0.77 1c4aA1 ILE 375 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.69 1c4aA1 ILE 375 HD13 0.17 0.09 -0.13 -0.04 0.88 0.97 1c4aA1 ASP 376 H -0.18 0.42 0.27 -0.55 8.40 8.36 1c4aA1 ASP 376 HA -0.21 0.19 0.71 -0.75 4.63 4.57 1c4aA1 ASP 376 HB2 -1.17 -0.02 0.07 -0.04 2.71 1.55 1c4aA1 ASP 376 HB3 -1.29 -0.02 0.04 -0.04 2.70 1.39 1c4aA1 ALA 377 H -0.03 0.40 0.18 -0.55 8.40 8.41 1c4aA1 ALA 377 HA 0.25 0.14 0.58 -0.75 4.34 4.56 1c4aA1 ALA 377 HB3 0.28 0.01 -0.10 -0.04 1.41 1.56 1c4aA1 VAL 378 H 0.41 0.30 0.10 -0.55 8.24 8.50 1c4aA1 VAL 378 HA 0.04 0.20 0.97 -0.75 4.13 4.59 1c4aA1 VAL 378 HB -0.15 0.01 0.07 -0.04 2.12 2.01 1c4aA1 VAL 378 HG13 -0.04 -0.06 -0.23 -0.04 0.97 0.60 1c4aA1 VAL 378 HG23 0.03 0.02 -0.30 -0.04 0.95 0.66 1c4aA1 ILE 379 H 0.05 0.55 0.30 -0.55 8.25 8.59 1c4aA1 ILE 379 HA 0.02 0.09 0.97 -0.75 4.18 4.51 1c4aA1 ILE 379 HB 0.05 -0.06 0.02 -0.04 1.89 1.86 1c4aA1 ILE 379 HG12 0.07 0.08 0.01 -0.04 1.49 1.62 1c4aA1 ILE 379 HG13 0.03 -0.08 0.01 -0.04 1.21 1.13 1c4aA1 ILE 379 HG23 0.13 -0.02 -0.19 -0.04 0.93 0.81 1c4aA1 ILE 379 HD13 0.10 0.01 -0.13 -0.04 0.88 0.82 1c4aA1 THR 380 H -0.01 0.09 0.17 -0.55 8.28 7.98 1c4aA1 THR 380 HA -0.03 0.27 0.81 -0.75 4.39 4.69 1c4aA1 THR 380 HB -0.03 0.08 0.29 -0.04 4.32 4.61 1c4aA1 THR 380 HG23 -0.04 0.05 0.00 -0.04 1.22 1.19 1c4aA1 THR 381 H -0.03 0.36 0.22 -0.55 8.28 8.28 1c4aA1 THR 381 HA -0.02 0.03 0.36 -0.75 4.39 4.01 1c4aA1 THR 381 HB -0.03 0.21 0.17 -0.04 4.32 4.63 1c4aA1 THR 381 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.10 1c4aA1 ARG 382 H -0.02 0.31 -0.03 -0.55 8.46 8.16 1c4aA1 ARG 382 HA -0.03 0.13 0.35 -0.75 4.34 4.03 1c4aA1 ARG 382 HB2 -0.00 -0.09 0.04 -0.04 1.90 1.80 1c4aA1 ARG 382 HB3 0.01 0.08 0.01 -0.04 1.80 1.85 1c4aA1 ARG 382 HG2 -0.01 -0.00 -0.09 -0.04 1.67 1.53 1c4aA1 ARG 382 HG3 -0.04 0.09 -0.22 -0.04 1.67 1.46 1c4aA1 ARG 382 HD2 0.10 0.02 -0.04 -0.04 3.22 3.26 1c4aA1 ARG 382 HD3 -0.11 0.19 -0.13 -0.04 3.22 3.14 1c4aA1 GLU 383 H 0.00 0.03 -0.40 -0.55 8.60 7.69 1c4aA1 GLU 383 HA 0.02 0.12 0.45 -0.75 4.29 4.13 1c4aA1 GLU 383 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 1c4aA1 GLU 383 HB3 0.05 0.05 0.01 -0.04 1.99 2.05 1c4aA1 GLU 383 HG2 0.03 0.09 0.06 -0.04 2.34 2.48 1c4aA1 GLU 383 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1c4aA1 LEU 384 H 0.02 0.48 -0.09 -0.55 8.37 8.23 1c4aA1 LEU 384 HA 0.06 0.08 0.51 -0.75 4.35 4.25 1c4aA1 LEU 384 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 1c4aA1 LEU 384 HB3 0.00 0.08 0.09 -0.04 1.64 1.77 1c4aA1 LEU 384 HG 0.01 0.03 -0.26 -0.04 1.64 1.38 1c4aA1 LEU 384 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 1c4aA1 LEU 384 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1c4aA1 ALA 385 H 0.01 0.42 -0.23 -0.55 8.40 8.05 1c4aA1 ALA 385 HA 0.13 0.03 0.39 -0.75 4.34 4.13 1c4aA1 ALA 385 HB3 -0.09 0.06 0.11 -0.04 1.41 1.45 1c4aA1 LYS 386 H 0.01 0.30 -0.18 -0.55 8.42 8.00 1c4aA1 LYS 386 HA -0.00 0.08 0.49 -0.75 4.32 4.14 1c4aA1 LYS 386 HB2 -0.00 0.03 0.14 -0.04 1.87 2.00 1c4aA1 LYS 386 HB3 0.02 0.04 0.11 -0.04 1.79 1.91 1c4aA1 LYS 386 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1c4aA1 LYS 386 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 1c4aA1 LYS 386 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1c4aA1 LYS 386 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.60 1c4aA1 LYS 386 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1c4aA1 LYS 386 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1c4aA1 MET 387 H 0.05 0.38 -0.16 -0.55 8.47 8.19 1c4aA1 MET 387 HA 0.04 0.03 0.41 -0.75 4.52 4.25 1c4aA1 MET 387 HB2 0.08 0.05 0.22 -0.04 2.15 2.46 1c4aA1 MET 387 HB3 0.09 0.06 -0.07 -0.04 2.03 2.06 1c4aA1 MET 387 HG2 0.05 0.03 0.04 -0.04 2.63 2.71 1c4aA1 MET 387 HG3 0.07 -0.01 0.06 -0.04 2.56 2.64 1c4aA1 MET 387 HE3 0.08 0.03 -0.07 -0.04 2.10 2.10 1c4aA1 ILE 388 H 0.09 0.45 -0.21 -0.55 8.25 8.03 1c4aA1 ILE 388 HA 0.09 0.06 0.40 -0.75 4.18 3.98 1c4aA1 ILE 388 HB 0.19 0.12 0.14 -0.04 1.89 2.30 1c4aA1 ILE 388 HG12 0.09 0.02 -0.06 -0.04 1.49 1.50 1c4aA1 ILE 388 HG13 0.08 0.10 0.02 -0.04 1.21 1.37 1c4aA1 ILE 388 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1c4aA1 ILE 388 HD13 -0.06 -0.04 -0.12 -0.04 0.88 0.62 1c4aA1 LYS 389 H 0.13 0.40 -0.14 -0.55 8.42 8.25 1c4aA1 LYS 389 HA 0.14 0.06 0.45 -0.75 4.32 4.21 1c4aA1 LYS 389 HB2 0.03 0.04 0.23 -0.04 1.87 2.13 1c4aA1 LYS 389 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 1c4aA1 LYS 389 HG2 0.09 -0.03 0.06 -0.04 1.46 1.53 1c4aA1 LYS 389 HG3 0.19 0.01 0.09 -0.04 1.46 1.71 1c4aA1 LYS 389 HD2 -0.20 -0.01 -0.08 -0.04 1.69 1.36 1c4aA1 LYS 389 HD3 -0.12 -0.06 0.01 -0.04 1.68 1.46 1c4aA1 LYS 389 HE2 -0.35 -0.05 0.05 -0.04 2.99 2.60 1c4aA1 LYS 389 HE3 -1.38 -0.02 0.04 -0.04 2.99 1.58 1c4aA1 ASP 390 H 0.04 0.60 -0.08 -0.55 8.40 8.42 1c4aA1 ASP 390 HA 0.02 0.01 0.43 -0.75 4.63 4.33 1c4aA1 ASP 390 HB2 0.02 0.09 0.11 -0.04 2.71 2.90 1c4aA1 ASP 390 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1c4aA1 ALA 391 H 0.04 0.36 -0.24 -0.55 8.40 8.02 1c4aA1 ALA 391 HA 0.02 0.07 0.54 -0.75 4.34 4.21 1c4aA1 ALA 391 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1c4aA1 LYS 392 H 0.05 0.28 -0.70 -0.55 8.42 7.50 1c4aA1 LYS 392 HA 0.06 0.05 0.24 -0.75 4.32 3.92 1c4aA1 LYS 392 HB2 0.03 0.15 -0.07 -0.04 1.87 1.93 1c4aA1 LYS 392 HB3 0.03 -0.10 0.17 -0.04 1.79 1.85 1c4aA1 LYS 392 HG2 0.02 -0.10 -0.01 -0.04 1.46 1.33 1c4aA1 LYS 392 HG3 0.03 0.11 -0.01 -0.04 1.46 1.55 1c4aA1 LYS 392 HD2 0.02 0.15 -0.28 -0.04 1.69 1.54 1c4aA1 LYS 392 HD3 0.02 -0.04 -0.13 -0.04 1.68 1.48 1c4aA1 LYS 392 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1c4aA1 LYS 392 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1c4aA1 ILE 393 H 0.07 0.33 -0.24 -0.55 8.25 7.85 1c4aA1 ILE 393 HA 0.04 0.16 0.58 -0.75 4.18 4.20 1c4aA1 ILE 393 HB 0.04 -0.01 0.01 -0.04 1.89 1.88 1c4aA1 ILE 393 HG12 0.08 0.01 -0.00 -0.04 1.49 1.54 1c4aA1 ILE 393 HG13 0.08 -0.05 0.03 -0.04 1.21 1.23 1c4aA1 ILE 393 HG23 0.04 0.04 -0.11 -0.04 0.93 0.87 1c4aA1 ILE 393 HD13 0.08 -0.03 -0.26 -0.04 0.88 0.64 1c4aA1 PRO 394 HA 0.08 0.06 0.49 -0.51 4.44 4.56 1c4aA1 PRO 394 HB2 0.02 -0.09 0.09 -0.04 2.28 2.26 1c4aA1 PRO 394 HB3 0.03 0.10 0.05 -0.04 2.02 2.17 1c4aA1 PRO 394 HG2 -0.01 -0.04 0.05 -0.04 2.03 2.00 1c4aA1 PRO 394 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1c4aA1 PRO 394 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1c4aA1 PRO 394 HD3 0.03 0.38 0.27 -0.04 3.65 4.28 1c4aA1 PHE 395 H 0.07 0.37 0.09 -0.55 8.34 8.33 1c4aA1 PHE 395 HA -0.21 0.05 0.14 -0.75 4.62 3.84 1c4aA1 PHE 395 HB2 -0.89 0.10 0.06 -0.04 3.15 2.37 1c4aA1 PHE 395 HB3 -0.83 -0.02 0.08 -0.04 3.06 2.24 1c4aA1 PHE 395 HD2 -0.37 0.05 -0.14 -0.04 7.28 6.77 1c4aA1 PHE 395 HE2 -0.14 -0.05 -0.21 -0.04 7.38 6.94 1c4aA1 PHE 395 HZ -0.13 -0.07 -0.14 -0.04 7.32 6.94 1c4aA1 ALA 396 H 0.06 0.12 -0.10 -0.55 8.40 7.94 1c4aA1 ALA 396 HA -0.13 0.06 0.32 -0.75 4.34 3.83 1c4aA1 ALA 396 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1c4aA1 LYS 397 H -0.05 0.24 -0.32 -0.55 8.42 7.74 1c4aA1 LYS 397 HA -0.05 0.14 0.76 -0.75 4.32 4.42 1c4aA1 LYS 397 HB2 -0.02 0.08 0.00 -0.04 1.87 1.89 1c4aA1 LYS 397 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 1c4aA1 LYS 397 HG2 0.01 -0.09 -0.08 -0.04 1.46 1.26 1c4aA1 LYS 397 HG3 0.00 0.00 -0.02 -0.04 1.46 1.41 1c4aA1 LYS 397 HD2 -0.01 0.07 -0.13 -0.04 1.69 1.58 1c4aA1 LYS 397 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1c4aA1 LYS 397 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1c4aA1 LYS 397 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1c4aA1 LEU 398 H -0.17 0.29 -0.23 -0.55 8.37 7.72 1c4aA1 LEU 398 HA -0.08 -0.01 0.34 -0.75 4.35 3.84 1c4aA1 LEU 398 HB2 -0.33 0.07 0.08 -0.04 1.64 1.42 1c4aA1 LEU 398 HB3 -0.15 0.11 -0.08 -0.04 1.64 1.47 1c4aA1 LEU 398 HG -0.14 0.08 -0.25 -0.04 1.64 1.29 1c4aA1 LEU 398 HD13 -0.18 -0.04 -0.05 -0.04 0.93 0.62 1c4aA1 LEU 398 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.69 1c4aA1 GLU 399 H -0.06 0.07 0.14 -0.55 8.60 8.20 1c4aA1 GLU 399 HA -0.06 0.10 0.56 -0.75 4.29 4.14 1c4aA1 GLU 399 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 1c4aA1 GLU 399 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 1c4aA1 GLU 399 HG2 -0.03 0.04 0.05 -0.04 2.34 2.35 1c4aA1 GLU 399 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1c4aA1 ASP 400 H -0.03 0.10 0.11 -0.55 8.40 8.03 1c4aA1 ASP 400 HA -0.04 0.18 0.51 -0.75 4.63 4.54 1c4aA1 ASP 400 HB2 -0.01 0.01 0.07 -0.04 2.71 2.73 1c4aA1 ASP 400 HB3 0.01 -0.00 -0.05 -0.04 2.70 2.62 1c4aA1 SER 401 H 0.07 0.42 0.26 -0.55 8.46 8.66 1c4aA1 SER 401 HA 0.04 0.13 0.64 -0.75 4.49 4.54 1c4aA1 SER 401 HB2 0.03 0.04 0.08 -0.04 3.95 4.05 1c4aA1 SER 401 HB3 0.03 0.06 -0.15 -0.04 3.93 3.83 1c4aA1 GLU 402 H 0.01 0.18 0.11 -0.55 8.60 8.35 1c4aA1 GLU 402 HA 0.10 0.11 0.89 -0.75 4.29 4.63 1c4aA1 GLU 402 HB2 -0.03 0.05 0.02 -0.04 2.09 2.08 1c4aA1 GLU 402 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1c4aA1 GLU 402 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 1c4aA1 GLU 402 HG3 0.05 -0.01 -0.13 -0.04 2.34 2.20 1c4aA1 ALA 403 H -0.43 0.04 0.08 -0.55 8.40 7.55 1c4aA1 ALA 403 HA -0.55 0.15 0.66 -0.75 4.34 3.85 1c4aA1 ALA 403 HB3 -0.49 0.02 0.01 -0.04 1.41 0.92 1c4aA1 ASP 404 H -0.15 0.43 0.28 -0.55 8.40 8.41 1c4aA1 ASP 404 HA -0.00 0.12 0.56 -0.75 4.63 4.56 1c4aA1 ASP 404 HB2 -0.20 -0.04 0.06 -0.04 2.71 2.49 1c4aA1 ASP 404 HB3 0.05 0.00 0.05 -0.04 2.70 2.76 1c4aA1 PRO 405 HA 0.04 0.01 0.06 -0.51 4.44 4.03 1c4aA1 PRO 405 HB2 0.05 0.05 0.02 -0.04 2.28 2.36 1c4aA1 PRO 405 HB3 0.04 -0.01 0.05 -0.04 2.02 2.06 1c4aA1 PRO 405 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 1c4aA1 PRO 405 HG3 0.02 0.12 0.11 -0.04 2.03 2.23 1c4aA1 PRO 405 HD2 0.08 0.08 0.16 -0.04 3.68 3.96 1c4aA1 PRO 405 HD3 0.04 0.18 0.29 -0.04 3.65 4.11 1c4aA1 ALA 406 H 0.10 0.20 -0.07 -0.55 8.40 8.09 1c4aA1 ALA 406 HA 0.01 0.04 0.28 -0.75 4.34 3.91 1c4aA1 ALA 406 HB3 0.04 0.04 0.00 -0.04 1.41 1.46 1c4aA1 MET 407 H -0.72 0.18 -0.29 -0.55 8.47 7.08 1c4aA1 MET 407 HA -2.32 0.15 0.63 -0.75 4.52 2.23 1c4aA1 MET 407 HB2 -2.44 0.02 -0.04 -0.04 2.15 -0.35 1c4aA1 MET 407 HB3 -0.81 -0.06 0.14 -0.04 2.03 1.26 1c4aA1 MET 407 HG2 -0.57 0.03 -0.02 -0.04 2.63 2.03 1c4aA1 MET 407 HG3 -0.48 -0.00 -0.45 -0.04 2.56 1.58 1c4aA1 MET 407 HE3 -0.47 0.01 -0.08 -0.04 2.10 1.51 1c4aA1 GLY 408 H -0.23 0.34 -0.09 -0.55 8.43 7.91 1c4aA1 GLY 408 HA2 0.14 -0.04 0.90 -0.51 4.01 4.50 1c4aA1 GLY 408 HA3 0.14 0.23 0.23 -0.51 4.01 4.10 1c4aA1 GLU 409 H 0.08 0.30 0.11 -0.55 8.60 8.55 1c4aA1 GLU 409 HA 0.07 0.10 0.57 -0.75 4.29 4.28 1c4aA1 GLU 409 HB2 0.09 0.10 0.12 -0.04 2.09 2.35 1c4aA1 GLU 409 HB3 0.23 -0.09 0.07 -0.04 1.99 2.15 1c4aA1 GLU 409 HG2 0.05 0.03 -0.04 -0.04 2.34 2.34 1c4aA1 GLU 409 HG3 0.01 0.09 0.06 -0.04 2.34 2.46 1c4aA1 TYR 410 H -0.12 0.28 0.18 -0.55 8.29 8.07 1c4aA1 TYR 410 HA 0.07 0.08 0.49 -0.75 4.56 4.44 1c4aA1 TYR 410 HB2 0.01 -0.01 -0.10 -0.04 3.06 2.91 1c4aA1 TYR 410 HB3 0.08 -0.01 -0.49 -0.04 2.98 2.52 1c4aA1 TYR 410 HD2 0.07 0.20 -0.28 -0.04 7.15 7.10 1c4aA1 TYR 410 HE2 0.11 0.03 -0.07 -0.04 6.85 6.88 1c4aA1 SER 411 H 0.13 0.07 0.07 -0.55 8.46 8.18 1c4aA1 SER 411 HA 0.04 0.31 0.72 -0.75 4.49 4.81 1c4aA1 SER 411 HB2 0.02 -0.06 -0.33 -0.04 3.95 3.54 1c4aA1 SER 411 HB3 0.02 0.08 -0.10 -0.04 3.93 3.89 1c4aA1 GLY 412 H 0.05 0.61 0.32 -0.55 8.43 8.87 1c4aA1 GLY 412 HA2 0.11 0.09 0.34 -0.51 4.01 4.04 1c4aA1 GLY 412 HA3 0.07 0.24 0.40 -0.51 4.01 4.20 1c4aA1 ALA 413 H 0.06 0.02 -0.39 -0.55 8.40 7.54 1c4aA1 ALA 413 HA 0.10 0.15 0.40 -0.75 4.34 4.24 1c4aA1 ALA 413 HB3 0.08 0.05 0.01 -0.04 1.41 1.51 1c4aA1 GLY 414 H 0.04 0.07 -0.34 -0.55 8.43 7.65 1c4aA1 GLY 414 HA2 -0.33 0.04 0.28 -0.51 4.01 3.49 1c4aA1 GLY 414 HA3 -0.18 0.10 0.23 -0.51 4.01 3.65 1c4aA1 ALA 415 H 0.05 0.30 -0.47 -0.55 8.40 7.74 1c4aA1 ALA 415 HA -0.17 -0.02 0.41 -0.75 4.34 3.81 1c4aA1 ALA 415 HB3 0.11 0.09 0.04 -0.04 1.41 1.61 1c4aA1 ILE 416 H 0.02 0.43 -0.19 -0.55 8.25 7.96 1c4aA1 ILE 416 HA -0.27 0.07 0.47 -0.75 4.18 3.69 1c4aA1 ILE 416 HB -0.40 -0.07 0.09 -0.04 1.89 1.47 1c4aA1 ILE 416 HG12 0.06 0.20 0.12 -0.04 1.49 1.83 1c4aA1 ILE 416 HG13 0.03 -0.02 -0.14 -0.04 1.21 1.04 1c4aA1 ILE 416 HG23 -0.26 0.03 -0.10 -0.04 0.93 0.57 1c4aA1 ILE 416 HD13 0.10 -0.02 0.01 -0.04 0.88 0.92 1c4aA1 PHE 417 H 0.23 0.35 -0.57 -0.55 8.34 7.79 1c4aA1 PHE 417 HA -0.06 -0.04 0.24 -0.75 4.62 4.00 1c4aA1 PHE 417 HB2 -0.08 0.32 0.12 -0.04 3.15 3.47 1c4aA1 PHE 417 HB3 -0.06 -0.10 -0.09 -0.04 3.06 2.77 1c4aA1 PHE 417 HD2 -0.03 0.06 -0.01 -0.04 7.28 7.27 1c4aA1 PHE 417 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1c4aA1 PHE 417 HZ 0.02 0.05 0.03 -0.04 7.32 7.38 1c4aA1 GLY 418 H 0.02 0.25 -0.29 -0.55 8.43 7.86 1c4aA1 GLY 418 HA2 0.01 -0.05 0.41 -0.51 4.01 3.87 1c4aA1 GLY 418 HA3 -0.02 0.00 0.20 -0.51 4.01 3.69 1c4aA1 ALA 419 H -0.08 0.46 -0.34 -0.55 8.40 7.90 1c4aA1 ALA 419 HA -0.01 0.21 1.05 -0.75 4.34 4.84 1c4aA1 ALA 419 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1c4aA1 THR 420 H -0.01 0.43 0.08 -0.55 8.28 8.24 1c4aA1 THR 420 HA -0.10 -0.11 0.56 -0.75 4.39 3.99 1c4aA1 THR 420 HB -0.07 -0.17 -0.19 -0.04 4.32 3.84 1c4aA1 THR 420 HG23 -0.03 0.06 0.02 -0.04 1.22 1.24 1c4aA1 GLY 421 H -0.13 0.02 0.18 -0.55 8.43 7.96 1c4aA1 GLY 421 HA2 -0.12 -0.04 0.32 -0.51 4.01 3.66 1c4aA1 GLY 421 HA3 -0.04 0.49 0.60 -0.51 4.01 4.55 1c4aA1 GLY 422 H -0.09 0.40 -0.11 -0.55 8.43 8.09 1c4aA1 GLY 422 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 1c4aA1 GLY 422 HA3 -0.10 0.40 0.23 -0.51 4.01 4.03 1c4aA1 VAL 423 H -0.32 0.13 0.06 -0.55 8.24 7.56 1c4aA1 VAL 423 HA -0.75 0.10 0.45 -0.75 4.13 3.18 1c4aA1 VAL 423 HB -0.33 -0.05 0.08 -0.04 2.12 1.78 1c4aA1 VAL 423 HG13 -0.26 0.01 -0.03 -0.04 0.97 0.64 1c4aA1 VAL 423 HG23 -1.01 0.03 0.10 -0.04 0.95 0.03 1c4aA1 MET 424 H -0.18 -0.00 -0.40 -0.55 8.47 7.34 1c4aA1 MET 424 HA -0.01 0.09 0.33 -0.75 4.52 4.17 1c4aA1 MET 424 HB2 -0.26 -0.08 0.03 -0.04 2.15 1.79 1c4aA1 MET 424 HB3 -0.13 0.12 0.02 -0.04 2.03 2.00 1c4aA1 MET 424 HG2 -0.17 0.06 -0.14 -0.04 2.63 2.33 1c4aA1 MET 424 HG3 -0.12 0.03 -0.27 -0.04 2.56 2.16 1c4aA1 MET 424 HE3 -0.70 0.05 -0.12 -0.04 2.10 1.29 1c4aA1 GLU 425 H -0.04 0.50 -0.17 -0.55 8.60 8.35 1c4aA1 GLU 425 HA -0.11 0.04 0.39 -0.75 4.29 3.86 1c4aA1 GLU 425 HB2 0.10 0.10 0.13 -0.04 2.09 2.37 1c4aA1 GLU 425 HB3 0.08 0.06 0.15 -0.04 1.99 2.25 1c4aA1 GLU 425 HG2 0.17 0.03 -0.11 -0.04 2.34 2.39 1c4aA1 GLU 425 HG3 0.36 -0.01 0.09 -0.04 2.34 2.74 1c4aA1 ALA 426 H 0.02 0.51 -0.14 -0.55 8.40 8.23 1c4aA1 ALA 426 HA 0.08 0.02 0.45 -0.75 4.34 4.13 1c4aA1 ALA 426 HB3 0.19 0.03 0.05 -0.04 1.41 1.64 1c4aA1 ALA 427 H 0.02 0.55 -0.20 -0.55 8.40 8.22 1c4aA1 ALA 427 HA -0.05 -0.02 0.50 -0.75 4.34 4.03 1c4aA1 ALA 427 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 1c4aA1 LEU 428 H -0.12 0.54 -0.12 -0.55 8.37 8.11 1c4aA1 LEU 428 HA -0.21 0.02 0.44 -0.75 4.35 3.85 1c4aA1 LEU 428 HB2 -0.75 0.12 0.08 -0.04 1.64 1.05 1c4aA1 LEU 428 HB3 -0.73 -0.02 -0.00 -0.04 1.64 0.85 1c4aA1 LEU 428 HG -0.12 0.19 0.04 -0.04 1.64 1.70 1c4aA1 LEU 428 HD13 -0.46 -0.03 -0.15 -0.04 0.93 0.26 1c4aA1 LEU 428 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1c4aA1 ARG 429 H -0.06 0.38 -0.24 -0.55 8.46 7.98 1c4aA1 ARG 429 HA 0.11 0.12 0.53 -0.75 4.34 4.35 1c4aA1 ARG 429 HB2 0.04 0.05 0.24 -0.04 1.90 2.19 1c4aA1 ARG 429 HB3 0.07 -0.08 0.07 -0.04 1.80 1.82 1c4aA1 ARG 429 HG2 0.21 -0.01 0.10 -0.04 1.67 1.93 1c4aA1 ARG 429 HG3 0.16 0.23 0.12 -0.04 1.67 2.15 1c4aA1 ARG 429 HD2 0.09 -0.16 0.10 -0.04 3.22 3.21 1c4aA1 ARG 429 HD3 0.09 0.04 0.08 -0.04 3.22 3.38 1c4aA1 SER 430 H -0.14 0.34 -0.07 -0.55 8.46 8.04 1c4aA1 SER 430 HA -0.38 0.09 0.67 -0.75 4.49 4.12 1c4aA1 SER 430 HB2 -0.36 0.14 0.14 -0.04 3.95 3.82 1c4aA1 SER 430 HB3 -1.13 0.06 0.03 -0.04 3.93 2.84 1c4aA1 ALA 431 H -0.30 0.53 0.01 -0.55 8.40 8.09 1c4aA1 ALA 431 HA -0.36 0.10 0.43 -0.75 4.34 3.76 1c4aA1 ALA 431 HB3 -0.23 -0.00 0.08 -0.04 1.41 1.22 1c4aA1 LYS 432 H -0.13 0.46 -0.16 -0.55 8.42 8.04 1c4aA1 LYS 432 HA -0.02 0.06 0.52 -0.75 4.32 4.12 1c4aA1 LYS 432 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1c4aA1 LYS 432 HB3 0.04 0.07 0.08 -0.04 1.79 1.94 1c4aA1 LYS 432 HG2 0.05 -0.07 0.01 -0.04 1.46 1.41 1c4aA1 LYS 432 HG3 0.05 -0.00 0.14 -0.04 1.46 1.61 1c4aA1 LYS 432 HD2 0.16 0.01 0.04 -0.04 1.69 1.85 1c4aA1 LYS 432 HD3 0.13 0.04 0.00 -0.04 1.68 1.82 1c4aA1 LYS 432 HE2 0.07 -0.02 0.03 -0.04 2.99 3.03 1c4aA1 LYS 432 HE3 0.05 -0.07 0.01 -0.04 2.99 2.94 1c4aA1 ASP 433 H -0.11 0.21 -0.33 -0.55 8.40 7.62 1c4aA1 ASP 433 HA 0.04 0.04 0.55 -0.75 4.63 4.50 1c4aA1 ASP 433 HB2 -0.12 0.08 0.27 -0.04 2.71 2.90 1c4aA1 ASP 433 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.66 1c4aA1 PHE 434 H -0.13 0.49 -0.09 -0.55 8.34 8.06 1c4aA1 PHE 434 HA -0.11 0.03 0.42 -0.75 4.62 4.21 1c4aA1 PHE 434 HB2 -0.11 0.06 0.13 -0.04 3.15 3.19 1c4aA1 PHE 434 HB3 -0.10 0.01 -0.03 -0.04 3.06 2.90 1c4aA1 PHE 434 HD2 -0.22 -0.01 -0.17 -0.04 7.28 6.84 1c4aA1 PHE 434 HE2 -0.48 -0.02 -0.03 -0.04 7.38 6.80 1c4aA1 PHE 434 HZ -0.16 -0.10 -0.00 -0.04 7.32 7.02 1c4aA1 ALA 435 H 0.05 0.45 -0.10 -0.55 8.40 8.26 1c4aA1 ALA 435 HA 0.03 0.11 0.44 -0.75 4.34 4.16 1c4aA1 ALA 435 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1c4aA1 GLU 436 H 0.04 0.30 -0.30 -0.55 8.60 8.09 1c4aA1 GLU 436 HA 0.03 0.16 0.80 -0.75 4.29 4.53 1c4aA1 GLU 436 HB2 0.03 0.13 0.07 -0.04 2.09 2.28 1c4aA1 GLU 436 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 1c4aA1 GLU 436 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1c4aA1 GLU 436 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 1c4aA1 ASN 437 H 0.05 0.18 -0.40 -0.55 8.53 7.81 1c4aA1 ASN 437 HA 0.04 0.06 0.38 -0.75 4.76 4.49 1c4aA1 ASN 437 HB2 0.02 0.05 -0.22 -0.04 2.88 2.69 1c4aA1 ASN 437 HB3 0.02 -0.08 0.26 -0.04 2.79 2.95 1c4aA1 ASN 437 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.94 1c4aA1 ASN 437 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 1c4aA1 ALA 438 H 0.06 0.52 0.18 -0.55 8.40 8.61 1c4aA1 ALA 438 HA 0.04 0.14 0.66 -0.75 4.34 4.43 1c4aA1 ALA 438 HB3 0.04 0.02 -0.18 -0.04 1.41 1.25 1c4aA1 GLU 439 H 0.05 0.22 0.01 -0.55 8.60 8.33 1c4aA1 GLU 439 HA 0.10 0.12 0.77 -0.75 4.29 4.53 1c4aA1 GLU 439 HB2 0.06 0.01 0.05 -0.04 2.09 2.17 1c4aA1 GLU 439 HB3 0.04 -0.00 0.19 -0.04 1.99 2.18 1c4aA1 GLU 439 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.34 1c4aA1 GLU 439 HG3 0.05 0.02 -0.02 -0.04 2.34 2.36 1c4aA1 LEU 440 H 0.07 0.21 -0.17 -0.55 8.37 7.94 1c4aA1 LEU 440 HA 0.03 0.05 0.45 -0.75 4.35 4.13 1c4aA1 LEU 440 HB2 0.06 0.04 -0.01 -0.04 1.64 1.68 1c4aA1 LEU 440 HB3 0.04 -0.05 -0.10 -0.04 1.64 1.48 1c4aA1 LEU 440 HG 0.05 0.04 -0.06 -0.04 1.64 1.63 1c4aA1 LEU 440 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1c4aA1 LEU 440 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.65 1c4aA1 GLU 441 H 0.02 0.10 0.17 -0.55 8.60 8.34 1c4aA1 GLU 441 HA 0.02 0.17 0.57 -0.75 4.29 4.28 1c4aA1 GLU 441 HB2 0.01 0.06 0.11 -0.04 2.09 2.22 1c4aA1 GLU 441 HB3 0.00 -0.03 0.07 -0.04 1.99 2.00 1c4aA1 GLU 441 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 1c4aA1 GLU 441 HG3 0.01 -0.01 0.10 -0.04 2.34 2.39 1c4aA1 ASP 442 H -0.00 0.06 -0.03 -0.55 8.40 7.88 1c4aA1 ASP 442 HA -0.04 0.05 0.75 -0.75 4.63 4.63 1c4aA1 ASP 442 HB2 -0.04 -0.00 0.17 -0.04 2.71 2.79 1c4aA1 ASP 442 HB3 -0.11 0.04 0.04 -0.04 2.70 2.62 1c4aA1 ILE 443 H -0.04 0.20 0.21 -0.55 8.25 8.07 1c4aA1 ILE 443 HA 0.06 0.21 0.74 -0.75 4.18 4.44 1c4aA1 ILE 443 HB 0.09 -0.05 0.05 -0.04 1.89 1.94 1c4aA1 ILE 443 HG12 0.01 0.15 0.09 -0.04 1.49 1.71 1c4aA1 ILE 443 HG13 0.02 -0.06 -0.16 -0.04 1.21 0.97 1c4aA1 ILE 443 HG23 0.05 0.01 -0.28 -0.04 0.93 0.67 1c4aA1 ILE 443 HD13 0.03 0.00 -0.04 -0.04 0.88 0.84 1c4aA1 GLU 444 H -0.15 0.08 0.01 -0.55 8.60 8.00 1c4aA1 GLU 444 HA 0.01 0.11 0.75 -0.75 4.29 4.40 1c4aA1 GLU 444 HB2 -0.09 0.02 0.15 -0.04 2.09 2.12 1c4aA1 GLU 444 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.86 1c4aA1 GLU 444 HG2 0.02 0.03 -0.07 -0.04 2.34 2.28 1c4aA1 GLU 444 HG3 -0.02 -0.05 -0.06 -0.04 2.34 2.17 1c4aA1 TYR 445 H 0.15 0.23 0.05 -0.55 8.29 8.18 1c4aA1 TYR 445 HA -0.00 0.18 0.74 -0.75 4.56 4.72 1c4aA1 TYR 445 HB2 0.02 -0.01 0.14 -0.04 3.06 3.16 1c4aA1 TYR 445 HB3 0.00 -0.05 0.06 -0.04 2.98 2.95 1c4aA1 TYR 445 HD2 0.01 0.05 -0.09 -0.04 7.15 7.08 1c4aA1 TYR 445 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 1c4aA1 LYS 446 H -0.03 0.29 -0.22 -0.55 8.42 7.90 1c4aA1 LYS 446 HA -0.03 0.08 0.43 -0.75 4.32 4.05 1c4aA1 LYS 446 HB2 -0.04 0.04 0.03 -0.04 1.87 1.86 1c4aA1 LYS 446 HB3 -0.05 0.06 0.00 -0.04 1.79 1.76 1c4aA1 LYS 446 HG2 -0.08 0.01 0.00 -0.04 1.46 1.35 1c4aA1 LYS 446 HG3 -0.04 -0.10 -0.07 -0.04 1.46 1.20 1c4aA1 LYS 446 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 1c4aA1 LYS 446 HD3 -0.05 0.04 -0.02 -0.04 1.68 1.60 1c4aA1 LYS 446 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.85 1c4aA1 LYS 446 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.83 1c4aA1 GLN 447 H 0.02 0.06 -0.31 -0.55 8.47 7.69 1c4aA1 GLN 447 HA -0.02 0.16 0.50 -0.75 4.36 4.25 1c4aA1 GLN 447 HB2 0.00 0.12 0.08 -0.04 2.15 2.31 1c4aA1 GLN 447 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1c4aA1 GLN 447 HG2 0.07 -0.06 -0.22 -0.04 2.40 2.15 1c4aA1 GLN 447 HG3 0.04 0.05 -0.10 -0.04 2.39 2.34 1c4aA1 GLN 447 HE21 0.03 0.04 0.02 -0.04 6.97 7.02 1c4aA1 GLN 447 HE22 0.06 0.04 0.00 -0.04 7.69 7.75 1c4aA1 VAL 448 H 0.04 0.21 -0.30 -0.55 8.24 7.63 1c4aA1 VAL 448 HA -0.05 0.21 0.71 -0.75 4.13 4.26 1c4aA1 VAL 448 HB -0.08 -0.12 0.05 -0.04 2.12 1.94 1c4aA1 VAL 448 HG13 -0.03 -0.00 -0.27 -0.04 0.97 0.63 1c4aA1 VAL 448 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1c4aA1 ARG 449 H -0.02 0.16 -0.42 -0.55 8.46 7.63 1c4aA1 ARG 449 HA -0.00 0.17 0.69 -0.75 4.34 4.44 1c4aA1 ARG 449 HB2 -0.10 0.20 0.08 -0.04 1.90 2.04 1c4aA1 ARG 449 HB3 -0.18 -0.09 0.06 -0.04 1.80 1.55 1c4aA1 ARG 449 HG2 0.06 -0.01 -0.06 -0.04 1.67 1.61 1c4aA1 ARG 449 HG3 0.01 0.12 0.03 -0.04 1.67 1.78 1c4aA1 ARG 449 HD2 -0.18 0.02 0.02 -0.04 3.22 3.04 1c4aA1 ARG 449 HD3 -0.58 -0.02 -0.02 -0.04 3.22 2.56 1c4aA1 GLY 450 H -0.03 0.12 0.14 -0.55 8.43 8.12 1c4aA1 GLY 450 HA2 -0.05 -0.03 0.33 -0.51 4.01 3.75 1c4aA1 GLY 450 HA3 -0.05 0.19 0.67 -0.51 4.01 4.30 1c4aA1 LEU 451 H -0.03 0.15 0.11 -0.55 8.37 8.05 1c4aA1 LEU 451 HA -0.03 0.12 0.43 -0.75 4.35 4.12 1c4aA1 LEU 451 HB2 -0.02 0.00 0.12 -0.04 1.64 1.70 1c4aA1 LEU 451 HB3 -0.01 0.05 0.08 -0.04 1.64 1.72 1c4aA1 LEU 451 HG -0.00 0.00 0.01 -0.04 1.64 1.61 1c4aA1 LEU 451 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1c4aA1 LEU 451 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1c4aA1 ASN 452 H -0.04 0.12 -0.33 -0.55 8.53 7.73 1c4aA1 ASN 452 HA -0.03 0.04 0.53 -0.75 4.76 4.55 1c4aA1 ASN 452 HB2 -0.05 0.07 -0.08 -0.04 2.88 2.78 1c4aA1 ASN 452 HB3 -0.05 0.02 -0.17 -0.04 2.79 2.55 1c4aA1 ASN 452 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.98 1c4aA1 ASN 452 HD22 -0.03 -0.17 -0.08 -0.04 7.74 7.42 1c4aA1 GLY 453 H -0.03 0.11 0.17 -0.55 8.43 8.12 1c4aA1 GLY 453 HA2 -0.09 0.10 0.49 -0.51 4.01 4.00 1c4aA1 GLY 453 HA3 -0.05 0.01 0.39 -0.51 4.01 3.84 1c4aA1 ILE 454 H -0.08 0.14 -0.02 -0.55 8.25 7.74 1c4aA1 ILE 454 HA -0.22 0.26 1.02 -0.75 4.18 4.48 1c4aA1 ILE 454 HB -0.08 -0.02 0.09 -0.04 1.89 1.84 1c4aA1 ILE 454 HG12 -0.23 0.05 -0.08 -0.04 1.49 1.19 1c4aA1 ILE 454 HG13 -0.11 -0.16 -0.41 -0.04 1.21 0.49 1c4aA1 ILE 454 HG23 -0.28 0.01 -0.21 -0.04 0.93 0.41 1c4aA1 ILE 454 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 1c4aA1 LYS 455 H -0.21 0.51 0.21 -0.55 8.42 8.38 1c4aA1 LYS 455 HA -0.08 0.14 0.85 -0.75 4.32 4.48 1c4aA1 LYS 455 HB2 -0.13 -0.07 0.13 -0.04 1.87 1.76 1c4aA1 LYS 455 HB3 -0.08 0.16 0.01 -0.04 1.79 1.84 1c4aA1 LYS 455 HG2 -0.07 0.03 -0.15 -0.04 1.46 1.23 1c4aA1 LYS 455 HG3 -0.09 -0.10 -0.48 -0.04 1.46 0.75 1c4aA1 LYS 455 HD2 -0.08 0.04 -0.46 -0.04 1.69 1.15 1c4aA1 LYS 455 HD3 -0.07 -0.04 -0.48 -0.04 1.68 1.05 1c4aA1 LYS 455 HE2 -0.10 0.32 -0.19 -0.04 2.99 2.97 1c4aA1 LYS 455 HE3 -0.14 -0.07 -0.14 -0.04 2.99 2.60 1c4aA1 GLU 456 H -0.04 0.21 0.20 -0.55 8.60 8.43 1c4aA1 GLU 456 HA -0.06 0.24 1.22 -0.75 4.29 4.94 1c4aA1 GLU 456 HB2 0.12 0.08 0.14 -0.04 2.09 2.39 1c4aA1 GLU 456 HB3 0.02 -0.05 -0.07 -0.04 1.99 1.84 1c4aA1 GLU 456 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1c4aA1 GLU 456 HG3 0.02 -0.01 -0.22 -0.04 2.34 2.09 1c4aA1 ALA 457 H 0.05 0.64 0.36 -0.55 8.40 8.91 1c4aA1 ALA 457 HA 0.03 0.09 0.58 -0.75 4.34 4.28 1c4aA1 ALA 457 HB3 0.04 0.02 -0.20 -0.04 1.41 1.22 1c4aA1 GLU 458 H 0.03 0.20 0.15 -0.55 8.60 8.44 1c4aA1 GLU 458 HA 0.04 0.34 1.10 -0.75 4.29 5.00 1c4aA1 GLU 458 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 1c4aA1 GLU 458 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 1c4aA1 GLU 458 HG2 -0.02 -0.02 -0.19 -0.04 2.34 2.08 1c4aA1 GLU 458 HG3 -0.03 0.13 -0.02 -0.04 2.34 2.39 1c4aA1 VAL 459 H 0.07 0.53 0.22 -0.55 8.24 8.51 1c4aA1 VAL 459 HA 0.11 0.13 0.90 -0.75 4.13 4.52 1c4aA1 VAL 459 HB 0.12 0.06 -0.06 -0.04 2.12 2.20 1c4aA1 VAL 459 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 1c4aA1 VAL 459 HG23 0.09 0.00 -0.13 -0.04 0.95 0.88 1c4aA1 GLU 460 H 0.09 0.15 0.12 -0.55 8.60 8.41 1c4aA1 GLU 460 HA 0.01 0.38 0.93 -0.75 4.29 4.86 1c4aA1 GLU 460 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 1c4aA1 GLU 460 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 1c4aA1 GLU 460 HG2 -0.00 -0.03 -0.09 -0.04 2.34 2.18 1c4aA1 GLU 460 HG3 0.00 -0.09 -0.16 -0.04 2.34 2.05 1c4aA1 ILE 461 H 0.14 0.73 0.21 -0.55 8.25 8.78 1c4aA1 ILE 461 HA 0.08 0.07 0.73 -0.75 4.18 4.32 1c4aA1 ILE 461 HB 0.26 0.06 -0.01 -0.04 1.89 2.15 1c4aA1 ILE 461 HG12 0.04 0.01 -0.07 -0.04 1.49 1.42 1c4aA1 ILE 461 HG13 0.12 -0.09 -0.67 -0.04 1.21 0.53 1c4aA1 ILE 461 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1c4aA1 ILE 461 HD13 -0.10 0.00 -0.19 -0.04 0.88 0.55 1c4aA1 ASN 462 H 0.06 0.16 0.05 -0.55 8.53 8.25 1c4aA1 ASN 462 HA 0.04 0.03 0.30 -0.75 4.76 4.38 1c4aA1 ASN 462 HB2 0.09 0.06 -0.20 -0.04 2.88 2.78 1c4aA1 ASN 462 HB3 0.05 0.03 0.22 -0.04 2.79 3.06 1c4aA1 ASN 462 HD21 0.03 0.45 0.08 -0.04 7.03 7.54 1c4aA1 ASN 462 HD22 0.04 -0.06 -0.06 -0.04 7.74 7.63 1c4aA1 ASN 463 H 0.03 0.02 -0.22 -0.55 8.53 7.82 1c4aA1 ASN 463 HA -0.00 -0.04 0.16 -0.75 4.76 4.12 1c4aA1 ASN 463 HB2 0.00 0.18 -0.18 -0.04 2.88 2.84 1c4aA1 ASN 463 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 1c4aA1 ASN 463 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 1c4aA1 ASN 463 HD22 0.01 0.04 -0.31 -0.04 7.74 7.45 1c4aA1 ASN 464 H -0.00 0.20 -0.57 -0.55 8.53 7.61 1c4aA1 ASN 464 HA -0.15 0.11 0.81 -0.75 4.76 4.78 1c4aA1 ASN 464 HB2 -0.00 0.23 0.05 -0.04 2.88 3.11 1c4aA1 ASN 464 HB3 -0.36 -0.02 0.03 -0.04 2.79 2.40 1c4aA1 ASN 464 HD21 0.04 -0.08 0.02 -0.04 7.03 6.97 1c4aA1 ASN 464 HD22 0.11 -0.02 0.02 -0.04 7.74 7.81 1c4aA1 LYS 465 H -0.34 0.18 0.14 -0.55 8.42 7.85 1c4aA1 LYS 465 HA -0.22 0.18 0.92 -0.75 4.32 4.45 1c4aA1 LYS 465 HB2 -0.19 0.01 0.06 -0.04 1.87 1.71 1c4aA1 LYS 465 HB3 -0.12 0.00 -0.01 -0.04 1.79 1.62 1c4aA1 LYS 465 HG2 -0.08 -0.01 -0.07 -0.04 1.46 1.26 1c4aA1 LYS 465 HG3 -0.12 -0.05 -0.15 -0.04 1.46 1.09 1c4aA1 LYS 465 HD2 -0.09 0.00 0.00 -0.04 1.69 1.57 1c4aA1 LYS 465 HD3 -0.08 0.01 -0.00 -0.04 1.68 1.56 1c4aA1 LYS 465 HE2 -0.20 0.01 0.16 -0.04 2.99 2.91 1c4aA1 LYS 465 HE3 -0.10 0.01 0.06 -0.04 2.99 2.92 1c4aA1 TYR 466 H -0.10 0.68 0.39 -0.55 8.29 8.72 1c4aA1 TYR 466 HA -0.33 0.21 0.89 -0.75 4.56 4.57 1c4aA1 TYR 466 HB2 -0.11 -0.04 0.03 -0.04 3.06 2.89 1c4aA1 TYR 466 HB3 -0.24 -0.04 0.06 -0.04 2.98 2.72 1c4aA1 TYR 466 HD2 -0.78 -0.03 -0.05 -0.04 7.15 6.24 1c4aA1 TYR 466 HE2 -0.16 0.14 -0.04 -0.04 6.85 6.75 1c4aA1 ASN 467 H 0.51 0.25 0.25 -0.55 8.53 9.00 1c4aA1 ASN 467 HA 0.08 0.24 1.14 -0.75 4.76 5.47 1c4aA1 ASN 467 HB2 -0.11 0.14 0.21 -0.04 2.88 3.07 1c4aA1 ASN 467 HB3 -0.11 0.00 -0.00 -0.04 2.79 2.63 1c4aA1 ASN 467 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.84 1c4aA1 ASN 467 HD22 -0.05 0.38 0.09 -0.04 7.74 8.13 1c4aA1 VAL 468 H 0.11 0.71 0.44 -0.55 8.24 8.95 1c4aA1 VAL 468 HA 0.09 0.27 1.11 -0.75 4.13 4.85 1c4aA1 VAL 468 HB -0.07 -0.01 0.07 -0.04 2.12 2.07 1c4aA1 VAL 468 HG13 0.14 -0.03 -0.19 -0.04 0.97 0.84 1c4aA1 VAL 468 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 1c4aA1 ALA 469 H -0.24 0.48 0.45 -0.55 8.40 8.55 1c4aA1 ALA 469 HA -0.20 0.29 1.04 -0.75 4.34 4.71 1c4aA1 ALA 469 HB3 -0.63 0.00 -0.04 -0.04 1.41 0.69 1c4aA1 VAL 470 H -0.30 0.73 0.34 -0.55 8.24 8.47 1c4aA1 VAL 470 HA -0.36 0.09 1.08 -0.75 4.13 4.19 1c4aA1 VAL 470 HB -0.19 0.10 0.17 -0.04 2.12 2.15 1c4aA1 VAL 470 HG13 -0.21 -0.02 -0.16 -0.04 0.97 0.53 1c4aA1 VAL 470 HG23 -0.20 -0.00 -0.10 -0.04 0.95 0.60 1c4aA1 ILE 471 H -0.41 0.75 0.32 -0.55 8.25 8.36 1c4aA1 ILE 471 HA -0.36 0.23 0.87 -0.75 4.18 4.17 1c4aA1 ILE 471 HB -0.47 -0.12 0.25 -0.04 1.89 1.51 1c4aA1 ILE 471 HG12 -0.59 0.06 -0.11 -0.04 1.49 0.81 1c4aA1 ILE 471 HG13 -0.51 0.01 -0.08 -0.04 1.21 0.59 1c4aA1 ILE 471 HG23 -0.31 0.02 -0.27 -0.04 0.93 0.34 1c4aA1 ILE 471 HD13 -1.06 0.03 -0.22 -0.04 0.88 -0.41 1c4aA1 ASN 472 H -0.25 0.79 0.30 -0.55 8.53 8.82 1c4aA1 ASN 472 HA -0.23 -0.10 0.73 -0.75 4.76 4.41 1c4aA1 ASN 472 HB2 -0.17 0.11 0.04 -0.04 2.88 2.83 1c4aA1 ASN 472 HB3 -0.17 0.11 0.37 -0.04 2.79 3.06 1c4aA1 ASN 472 HD21 -0.04 -0.19 -0.02 -0.04 7.03 6.73 1c4aA1 ASN 472 HD22 -0.07 0.38 -0.35 -0.04 7.74 7.66 1c4aA1 GLY 473 H -0.28 0.34 -0.02 -0.55 8.43 7.93 1c4aA1 GLY 473 HA2 -0.31 -0.11 -0.17 -0.51 4.01 2.91 1c4aA1 GLY 473 HA3 -1.10 0.16 0.66 -0.51 4.01 3.22 1c4aA1 ALA 474 H -0.07 0.39 0.27 -0.55 8.40 8.44 1c4aA1 ALA 474 HA -0.13 0.03 0.27 -0.75 4.34 3.75 1c4aA1 ALA 474 HB3 -0.02 -0.00 0.20 -0.04 1.41 1.54 1c4aA1 SER 475 H 0.11 0.35 -0.04 -0.55 8.46 8.34 1c4aA1 SER 475 HA 0.27 0.19 0.34 -0.75 4.49 4.54 1c4aA1 SER 475 HB2 0.12 0.02 -0.09 -0.04 3.95 3.96 1c4aA1 SER 475 HB3 0.13 -0.05 -0.43 -0.04 3.93 3.54 1c4aA1 ASN 476 H -0.05 0.24 -0.26 -0.55 8.53 7.91 1c4aA1 ASN 476 HA 0.02 0.05 0.47 -0.75 4.76 4.55 1c4aA1 ASN 476 HB2 -0.19 0.24 -0.10 -0.04 2.88 2.80 1c4aA1 ASN 476 HB3 -0.13 -0.02 -0.08 -0.04 2.79 2.52 1c4aA1 ASN 476 HD21 0.02 -0.08 0.11 -0.04 7.03 7.03 1c4aA1 ASN 476 HD22 -0.29 0.50 0.18 -0.04 7.74 8.08 1c4aA1 LEU 477 H -0.12 0.24 -0.37 -0.55 8.37 7.58 1c4aA1 LEU 477 HA -0.09 0.05 0.49 -0.75 4.35 4.05 1c4aA1 LEU 477 HB2 -0.25 -0.06 0.01 -0.04 1.64 1.30 1c4aA1 LEU 477 HB3 -0.28 0.17 0.09 -0.04 1.64 1.59 1c4aA1 LEU 477 HG -0.12 -0.06 -0.08 -0.04 1.64 1.34 1c4aA1 LEU 477 HD13 -0.16 0.01 -0.25 -0.04 0.93 0.50 1c4aA1 LEU 477 HD23 -0.28 -0.01 -0.03 -0.04 0.89 0.53 1c4aA1 PHE 478 H -0.03 0.40 -0.13 -0.55 8.34 8.02 1c4aA1 PHE 478 HA 0.13 0.03 0.40 -0.75 4.62 4.43 1c4aA1 PHE 478 HB2 0.02 0.19 0.20 -0.04 3.15 3.52 1c4aA1 PHE 478 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.04 1c4aA1 PHE 478 HD2 0.05 0.01 0.05 -0.04 7.28 7.35 1c4aA1 PHE 478 HE2 -0.33 -0.01 -0.07 -0.04 7.38 6.93 1c4aA1 PHE 478 HZ -2.00 -0.03 -0.03 -0.04 7.32 5.22 1c4aA1 LYS 479 H 0.17 0.43 -0.14 -0.55 8.42 8.32 1c4aA1 LYS 479 HA 0.11 0.04 0.39 -0.75 4.32 4.12 1c4aA1 LYS 479 HB2 0.09 0.04 0.07 -0.04 1.87 2.03 1c4aA1 LYS 479 HB3 0.07 0.01 0.13 -0.04 1.79 1.96 1c4aA1 LYS 479 HG2 0.08 0.01 -0.21 -0.04 1.46 1.29 1c4aA1 LYS 479 HG3 0.07 0.00 0.01 -0.04 1.46 1.49 1c4aA1 LYS 479 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 1c4aA1 LYS 479 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1c4aA1 LYS 479 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 1c4aA1 LYS 479 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1c4aA1 PHE 480 H 0.17 0.51 -0.33 -0.55 8.34 8.14 1c4aA1 PHE 480 HA -0.04 -0.04 0.26 -0.75 4.62 4.05 1c4aA1 PHE 480 HB2 -0.12 0.10 0.14 -0.04 3.15 3.23 1c4aA1 PHE 480 HB3 -0.12 0.15 0.20 -0.04 3.06 3.24 1c4aA1 PHE 480 HD2 -0.13 -0.01 -0.05 -0.04 7.28 7.05 1c4aA1 PHE 480 HE2 -0.20 0.05 -0.23 -0.04 7.38 6.96 1c4aA1 PHE 480 HZ -0.90 0.06 -0.15 -0.04 7.32 6.29 1c4aA1 MET 481 H 0.05 0.57 -0.12 -0.55 8.47 8.42 1c4aA1 MET 481 HA -0.28 -0.01 0.46 -0.75 4.52 3.94 1c4aA1 MET 481 HB2 0.06 0.05 0.15 -0.04 2.15 2.37 1c4aA1 MET 481 HB3 -0.10 0.02 0.00 -0.04 2.03 1.91 1c4aA1 MET 481 HG2 -0.16 0.21 0.06 -0.04 2.63 2.69 1c4aA1 MET 481 HG3 -0.91 -0.02 -0.05 -0.04 2.56 1.54 1c4aA1 MET 481 HE3 -0.36 0.02 -0.04 -0.04 2.10 1.68 1c4aA1 LYS 482 H 0.14 0.57 0.06 -0.55 8.42 8.63 1c4aA1 LYS 482 HA 0.10 0.04 0.41 -0.75 4.32 4.12 1c4aA1 LYS 482 HB2 0.12 0.15 0.13 -0.04 1.87 2.23 1c4aA1 LYS 482 HB3 0.07 -0.04 -0.00 -0.04 1.79 1.78 1c4aA1 LYS 482 HG2 0.12 -0.02 0.06 -0.04 1.46 1.58 1c4aA1 LYS 482 HG3 0.27 -0.03 0.10 -0.04 1.46 1.77 1c4aA1 LYS 482 HD2 0.11 -0.01 -0.06 -0.04 1.69 1.69 1c4aA1 LYS 482 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 1c4aA1 LYS 482 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.94 1c4aA1 LYS 482 HE3 0.06 0.00 0.02 -0.04 2.99 3.04 1c4aA1 SER 483 H 0.05 0.45 -0.26 -0.55 8.46 8.15 1c4aA1 SER 483 HA 0.03 0.10 0.63 -0.75 4.49 4.50 1c4aA1 SER 483 HB2 0.04 -0.05 0.08 -0.04 3.95 3.98 1c4aA1 SER 483 HB3 0.05 -0.02 0.10 -0.04 3.93 4.02 1c4aA1 GLY 484 H -0.03 0.40 -0.36 -0.55 8.43 7.89 1c4aA1 GLY 484 HA2 -0.05 0.05 0.33 -0.51 4.01 3.82 1c4aA1 GLY 484 HA3 -0.01 0.12 0.49 -0.51 4.01 4.10 1c4aA1 MET 485 H -0.04 0.29 -0.13 -0.55 8.47 8.04 1c4aA1 MET 485 HA 0.06 0.09 0.44 -0.75 4.52 4.36 1c4aA1 MET 485 HB2 0.18 0.11 0.14 -0.04 2.15 2.54 1c4aA1 MET 485 HB3 0.31 -0.04 -0.02 -0.04 2.03 2.23 1c4aA1 MET 485 HG2 0.11 -0.00 -0.02 -0.04 2.63 2.67 1c4aA1 MET 485 HG3 0.08 0.04 -0.07 -0.04 2.56 2.57 1c4aA1 MET 485 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07 1c4aA1 ILE 486 H -0.48 0.27 -0.19 -0.55 8.25 7.29 1c4aA1 ILE 486 HA -0.29 0.01 0.32 -0.75 4.18 3.47 1c4aA1 ILE 486 HB -0.98 0.02 -0.06 -0.04 1.89 0.83 1c4aA1 ILE 486 HG12 -0.92 -0.07 -0.05 -0.04 1.49 0.41 1c4aA1 ILE 486 HG13 -0.36 -0.02 -0.05 -0.04 1.21 0.73 1c4aA1 ILE 486 HG23 -0.16 0.00 -0.08 -0.04 0.93 0.64 1c4aA1 ILE 486 HD13 0.05 0.02 0.00 -0.04 0.88 0.91 1c4aA1 ASN 487 H -0.05 0.32 -0.64 -0.55 8.53 7.61 1c4aA1 ASN 487 HA 0.01 0.21 0.72 -0.75 4.76 4.94 1c4aA1 ASN 487 HB2 -0.01 0.15 0.05 -0.04 2.88 3.04 1c4aA1 ASN 487 HB3 -0.00 -0.03 0.13 -0.04 2.79 2.85 1c4aA1 ASN 487 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1c4aA1 ASN 487 HD22 -0.02 0.04 0.04 -0.04 7.74 7.76 1c4aA1 GLU 488 H 0.07 0.47 -0.17 -0.55 8.60 8.42 1c4aA1 GLU 488 HA -0.00 0.10 0.64 -0.75 4.29 4.28 1c4aA1 GLU 488 HB2 0.09 0.13 0.09 -0.04 2.09 2.35 1c4aA1 GLU 488 HB3 0.02 -0.07 0.08 -0.04 1.99 1.98 1c4aA1 GLU 488 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1c4aA1 GLU 488 HG3 0.04 0.09 0.03 -0.04 2.34 2.46 1c4aA1 LYS 489 H -0.08 0.35 -0.31 -0.55 8.42 7.83 1c4aA1 LYS 489 HA -0.12 0.05 0.23 -0.75 4.32 3.72 1c4aA1 LYS 489 HB2 -0.28 -0.01 0.00 -0.04 1.87 1.54 1c4aA1 LYS 489 HB3 -0.16 0.14 0.08 -0.04 1.79 1.81 1c4aA1 LYS 489 HG2 -0.31 -0.06 -0.42 -0.04 1.46 0.63 1c4aA1 LYS 489 HG3 -1.18 -0.00 -0.41 -0.04 1.46 -0.17 1c4aA1 LYS 489 HD2 -0.20 -0.06 -0.18 -0.04 1.69 1.21 1c4aA1 LYS 489 HD3 -0.27 -0.01 -0.15 -0.04 1.68 1.22 1c4aA1 LYS 489 HE2 -0.09 0.06 -0.08 -0.04 2.99 2.83 1c4aA1 LYS 489 HE3 -0.05 0.02 -0.17 -0.04 2.99 2.75 1c4aA1 GLN 490 H -0.18 0.14 0.06 -0.55 8.47 7.94 1c4aA1 GLN 490 HA -0.15 0.17 0.78 -0.75 4.36 4.40 1c4aA1 GLN 490 HB2 -0.08 -0.00 0.09 -0.04 2.15 2.11 1c4aA1 GLN 490 HB3 -0.15 -0.05 0.17 -0.04 2.02 1.95 1c4aA1 GLN 490 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 1c4aA1 GLN 490 HG3 -0.66 0.02 -0.29 -0.04 2.39 1.42 1c4aA1 GLN 490 HE21 0.08 0.03 0.01 -0.04 6.97 7.04 1c4aA1 GLN 490 HE22 0.07 -0.05 0.01 -0.04 7.69 7.67 1c4aA1 TYR 491 H -0.07 0.28 0.11 -0.55 8.29 8.06 1c4aA1 TYR 491 HA -0.17 0.06 0.73 -0.75 4.56 4.43 1c4aA1 TYR 491 HB2 -0.10 0.07 0.05 -0.04 3.06 3.04 1c4aA1 TYR 491 HB3 -0.13 -0.06 -0.13 -0.04 2.98 2.62 1c4aA1 TYR 491 HD2 -0.02 0.12 -0.18 -0.04 7.15 7.04 1c4aA1 TYR 491 HE2 0.05 0.10 -0.19 -0.04 6.85 6.77 1c4aA1 HIS 492 H 0.06 0.59 0.37 -0.55 8.41 8.89 1c4aA1 HIS 492 HA -0.41 0.21 0.92 -0.75 4.63 4.60 1c4aA1 HIS 492 HB2 -0.07 -0.03 0.20 -0.04 3.26 3.33 1c4aA1 HIS 492 HB3 -0.36 0.03 0.06 -0.04 3.20 2.88 1c4aA1 HIS 492 HD2 -2.39 0.09 -0.03 -0.04 6.97 4.59 1c4aA1 HIS 492 HE1 -0.14 0.02 0.08 -0.04 7.75 7.67 1c4aA1 PHE 493 H 0.16 0.30 0.33 -0.55 8.34 8.57 1c4aA1 PHE 493 HA -0.07 0.36 0.92 -0.75 4.62 5.07 1c4aA1 PHE 493 HB2 -0.03 0.09 -0.16 -0.04 3.15 3.01 1c4aA1 PHE 493 HB3 -0.05 -0.08 0.07 -0.04 3.06 2.95 1c4aA1 PHE 493 HD2 -0.07 0.11 -0.08 -0.04 7.28 7.20 1c4aA1 PHE 493 HE2 -0.06 -0.02 -0.17 -0.04 7.38 7.09 1c4aA1 PHE 493 HZ -0.07 -0.10 -0.16 -0.04 7.32 6.95 1c4aA1 ILE 494 H -0.30 0.78 0.31 -0.55 8.25 8.50 1c4aA1 ILE 494 HA -0.49 0.22 1.08 -0.75 4.18 4.23 1c4aA1 ILE 494 HB -0.72 0.04 0.06 -0.04 1.89 1.23 1c4aA1 ILE 494 HG12 -0.44 -0.03 -0.11 -0.04 1.49 0.87 1c4aA1 ILE 494 HG13 -0.37 -0.03 -0.49 -0.04 1.21 0.28 1c4aA1 ILE 494 HG23 -0.36 -0.02 -0.21 -0.04 0.93 0.30 1c4aA1 ILE 494 HD13 -0.26 0.02 -0.13 -0.04 0.88 0.47 1c4aA1 GLU 495 H -0.55 0.56 0.36 -0.55 8.60 8.43 1c4aA1 GLU 495 HA -0.39 0.01 0.84 -0.75 4.29 4.00 1c4aA1 GLU 495 HB2 -0.47 0.01 0.08 -0.04 2.09 1.66 1c4aA1 GLU 495 HB3 -0.37 0.05 0.25 -0.04 1.99 1.87 1c4aA1 GLU 495 HG2 -0.29 0.08 -0.25 -0.04 2.34 1.84 1c4aA1 GLU 495 HG3 -0.27 -0.02 0.03 -0.04 2.34 2.05 1c4aA1 VAL 496 H -0.41 0.18 0.21 -0.55 8.24 7.67 1c4aA1 VAL 496 HA -0.51 0.29 0.97 -0.75 4.13 4.13 1c4aA1 VAL 496 HB -2.09 -0.02 0.07 -0.04 2.12 0.04 1c4aA1 VAL 496 HG13 -0.79 -0.01 -0.16 -0.04 0.97 -0.03 1c4aA1 VAL 496 HG23 -1.01 0.04 -0.22 -0.04 0.95 -0.28 1c4aA1 MET 497 H -0.30 0.72 0.29 -0.55 8.47 8.64 1c4aA1 MET 497 HA -0.10 0.09 0.87 -0.75 4.52 4.63 1c4aA1 MET 497 HB2 -0.16 0.09 0.19 -0.04 2.15 2.23 1c4aA1 MET 497 HB3 -0.09 -0.11 0.11 -0.04 2.03 1.89 1c4aA1 MET 497 HG2 -0.17 0.01 -0.12 -0.04 2.63 2.31 1c4aA1 MET 497 HG3 -0.11 -0.03 0.01 -0.04 2.56 2.39 1c4aA1 MET 497 HE3 -0.14 -0.01 -0.05 -0.04 2.10 1.86 1c4aA1 ALA 498 H -0.01 0.06 0.11 -0.55 8.40 8.01 1c4aA1 ALA 498 HA -0.05 0.20 0.60 -0.75 4.34 4.34 1c4aA1 ALA 498 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1c4aA1 CYS 499 H -0.04 0.02 -0.07 -0.55 8.50 7.87 1c4aA1 CYS 499 HA 0.05 0.18 0.88 -0.75 4.58 4.94 1c4aA1 CYS 499 HB2 -0.01 -0.01 -0.18 -0.04 2.97 2.72 1c4aA1 CYS 499 HB3 0.01 0.32 -0.19 -0.04 2.97 3.07 1c4aA1 HIS 500 H 0.24 0.19 0.15 -0.55 8.41 8.44 1c4aA1 HIS 500 HA -0.06 0.08 0.29 -0.75 4.63 4.18 1c4aA1 HIS 500 HB2 -0.04 -0.01 0.18 -0.04 3.26 3.35 1c4aA1 HIS 500 HB3 -0.04 0.09 0.01 -0.04 3.20 3.21 1c4aA1 HIS 500 HD2 -0.04 -0.12 0.21 -0.04 6.97 6.97 1c4aA1 HIS 500 HE1 -0.03 0.03 0.08 -0.04 7.75 7.79 1c4aA1 GLY 501 H -0.03 0.22 0.12 -0.55 8.43 8.19 1c4aA1 GLY 501 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 1c4aA1 GLY 501 HA3 0.01 0.15 0.73 -0.51 4.01 4.39 1c4aA1 GLY 502 H -0.04 0.44 -0.26 -0.55 8.43 8.02 1c4aA1 GLY 502 HA2 -0.06 0.00 0.28 -0.51 4.01 3.72 1c4aA1 GLY 502 HA3 -0.04 0.11 0.65 -0.51 4.01 4.22 1c4aA1 CYS 503 H -0.03 0.24 0.07 -0.55 8.50 8.23 1c4aA1 CYS 503 HA -0.01 -0.03 0.35 -0.75 4.58 4.13 1c4aA1 CYS 503 HB2 -0.01 0.09 0.21 -0.04 2.97 3.22 1c4aA1 CYS 503 HB3 -0.01 -0.07 0.10 -0.04 2.97 2.96 1c4aA1 VAL 504 H -0.01 0.41 -0.24 -0.55 8.24 7.85 1c4aA1 VAL 504 HA -0.00 0.02 0.49 -0.75 4.13 3.88 1c4aA1 VAL 504 HB 0.01 0.03 -0.01 -0.04 2.12 2.12 1c4aA1 VAL 504 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 1c4aA1 VAL 504 HG23 0.01 0.03 -0.03 -0.04 0.95 0.93 1c4aA1 ASN 505 H -0.01 0.34 -0.48 -0.55 8.53 7.84 1c4aA1 ASN 505 HA -0.01 0.22 0.72 -0.75 4.76 4.93 1c4aA1 ASN 505 HB2 -0.00 -0.11 -0.03 -0.04 2.88 2.70 1c4aA1 ASN 505 HB3 0.00 0.09 -0.02 -0.04 2.79 2.82 1c4aA1 ASN 505 HD21 -0.02 -0.07 0.08 -0.04 7.03 6.98 1c4aA1 ASN 505 HD22 0.03 0.08 0.14 -0.04 7.74 7.94 1c4aA1 GLY 506 H -0.02 0.38 -0.43 -0.55 8.43 7.81 1c4aA1 GLY 506 HA2 -0.02 -0.11 0.33 -0.51 4.01 3.70 1c4aA1 GLY 506 HA3 -0.02 0.04 0.38 -0.51 4.01 3.89 1c4aA1 GLY 507 H -0.03 -0.02 0.35 -0.55 8.43 8.18 1c4aA1 GLY 507 HA2 -0.06 0.15 0.22 -0.51 4.01 3.81 1c4aA1 GLY 507 HA3 -0.05 0.02 0.56 -0.51 4.01 4.03 1c4aA1 GLY 508 H -0.05 0.43 -0.32 -0.55 8.43 7.95 1c4aA1 GLY 508 HA2 -0.06 0.19 0.61 -0.51 4.01 4.25 1c4aA1 GLY 508 HA3 -0.04 -0.11 0.03 -0.51 4.01 3.37 1c4aA1 GLN 509 H -0.08 0.29 -0.46 -0.55 8.47 7.68 1c4aA1 GLN 509 HA -0.05 -0.03 0.46 -0.75 4.36 3.99 1c4aA1 GLN 509 HB2 -0.07 0.20 -0.05 -0.04 2.15 2.19 1c4aA1 GLN 509 HB3 -0.04 0.15 -0.02 -0.04 2.02 2.08 1c4aA1 GLN 509 HG2 -0.03 -0.16 -0.05 -0.04 2.40 2.11 1c4aA1 GLN 509 HG3 -0.02 0.14 -0.13 -0.04 2.39 2.33 1c4aA1 GLN 509 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1c4aA1 GLN 509 HE22 -0.00 0.47 0.16 -0.04 7.69 8.27 1c4aA1 PRO 510 HA -0.03 -0.03 0.49 -0.51 4.44 4.36 1c4aA1 PRO 510 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 1c4aA1 PRO 510 HB3 -0.01 0.09 0.03 -0.04 2.02 2.09 1c4aA1 PRO 510 HG2 -0.01 0.15 -0.07 -0.04 2.03 2.06 1c4aA1 PRO 510 HG3 -0.03 -0.02 -0.02 -0.04 2.03 1.92 1c4aA1 PRO 510 HD2 -0.00 0.15 0.13 -0.04 3.68 3.91 1c4aA1 PRO 510 HD3 -0.03 -0.04 0.13 -0.04 3.65 3.68 1c4aA1 HIS 511 H 0.08 0.07 0.17 -0.55 8.41 8.18 1c4aA1 HIS 511 HA 0.01 0.08 0.58 -0.75 4.63 4.55 1c4aA1 HIS 511 HB2 -0.00 -0.00 0.11 -0.04 3.26 3.33 1c4aA1 HIS 511 HB3 0.01 -0.02 0.08 -0.04 3.20 3.22 1c4aA1 HIS 511 HD2 -0.01 0.12 0.09 -0.04 6.97 7.13 1c4aA1 HIS 511 HE1 -0.01 -0.10 -0.02 -0.04 7.75 7.57 1c4aA1 VAL 512 H 0.11 0.07 0.13 -0.55 8.24 8.00 1c4aA1 VAL 512 HA 0.16 0.29 0.85 -0.75 4.13 4.67 1c4aA1 VAL 512 HB 0.05 -0.06 -0.00 -0.04 2.12 2.07 1c4aA1 VAL 512 HG13 0.08 0.00 -0.16 -0.04 0.97 0.84 1c4aA1 VAL 512 HG23 0.08 0.01 -0.12 -0.04 0.95 0.88 1c4aA1 ASN 513 H 0.07 0.07 0.01 -0.55 8.53 8.14 1c4aA1 ASN 513 HA 0.04 0.12 0.38 -0.75 4.76 4.54 1c4aA1 ASN 513 HB2 0.04 0.07 0.02 -0.04 2.88 2.97 1c4aA1 ASN 513 HB3 0.07 0.40 0.56 -0.04 2.79 3.78 1c4aA1 ASN 513 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1c4aA1 ASN 513 HD22 0.02 0.07 0.00 -0.04 7.74 7.79 1c4aA1 PRO 514 HA 0.02 0.00 0.22 -0.51 4.44 4.18 1c4aA1 PRO 514 HB2 0.04 0.06 0.05 -0.04 2.28 2.39 1c4aA1 PRO 514 HB3 0.04 0.04 0.08 -0.04 2.02 2.15 1c4aA1 PRO 514 HG2 0.04 0.12 0.09 -0.04 2.03 2.23 1c4aA1 PRO 514 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 1c4aA1 PRO 514 HD2 0.03 0.16 0.19 -0.04 3.68 4.02 1c4aA1 PRO 514 HD3 0.03 0.11 0.25 -0.04 3.65 4.00 1c4aA1 LYS 515 H 0.02 0.12 -0.32 -0.55 8.42 7.69 1c4aA1 LYS 515 HA 0.01 0.14 0.57 -0.75 4.32 4.28 1c4aA1 LYS 515 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 1c4aA1 LYS 515 HB3 0.02 0.06 -0.05 -0.04 1.79 1.78 1c4aA1 LYS 515 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 1c4aA1 LYS 515 HG3 -0.00 0.07 0.03 -0.04 1.46 1.52 1c4aA1 LYS 515 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1c4aA1 LYS 515 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 1c4aA1 LYS 515 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1c4aA1 LYS 515 HE3 -0.01 0.09 -0.02 -0.04 2.99 3.01 1c4aA1 ASP 516 H 0.04 0.35 0.04 -0.55 8.40 8.28 1c4aA1 ASP 516 HA 0.00 0.07 0.58 -0.75 4.63 4.53 1c4aA1 ASP 516 HB2 0.12 0.34 0.12 -0.04 2.71 3.24 1c4aA1 ASP 516 HB3 0.10 -0.07 0.08 -0.04 2.70 2.76 1c4aA1 LEU 517 H -0.00 0.19 -0.40 -0.55 8.37 7.61 1c4aA1 LEU 517 HA -0.09 0.10 0.52 -0.75 4.35 4.12 1c4aA1 LEU 517 HB2 -0.00 0.00 -0.25 -0.04 1.64 1.35 1c4aA1 LEU 517 HB3 -0.01 0.08 -0.04 -0.04 1.64 1.63 1c4aA1 LEU 517 HG -0.03 -0.00 -0.01 -0.04 1.64 1.56 1c4aA1 LEU 517 HD13 -0.04 0.01 0.04 -0.04 0.93 0.89 1c4aA1 LEU 517 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.77 1c4aA1 GLU 518 H -0.02 0.26 -0.44 -0.55 8.60 7.85 1c4aA1 GLU 518 HA -0.02 0.06 0.60 -0.75 4.29 4.18 1c4aA1 GLU 518 HB2 0.00 0.16 0.14 -0.04 2.09 2.35 1c4aA1 GLU 518 HB3 -0.01 0.09 -0.00 -0.04 1.99 2.02 1c4aA1 GLU 518 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 1c4aA1 GLU 518 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 1c4aA1 LYS 519 H -0.05 0.12 -0.20 -0.55 8.42 7.74 1c4aA1 LYS 519 HA -0.04 0.12 0.55 -0.75 4.32 4.20 1c4aA1 LYS 519 HB2 -0.04 0.00 0.08 -0.04 1.87 1.87 1c4aA1 LYS 519 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 1c4aA1 LYS 519 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1c4aA1 LYS 519 HG3 -0.02 0.24 0.13 -0.04 1.46 1.77 1c4aA1 LYS 519 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1c4aA1 LYS 519 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1c4aA1 LYS 519 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1c4aA1 LYS 519 HE3 -0.01 0.04 0.00 -0.04 2.99 2.99 1c4aA1 VAL 520 H -0.14 0.41 -0.07 -0.55 8.24 7.89 1c4aA1 VAL 520 HA -0.13 0.11 0.78 -0.75 4.13 4.14 1c4aA1 VAL 520 HB -0.49 0.12 0.09 -0.04 2.12 1.80 1c4aA1 VAL 520 HG13 -0.50 -0.05 -0.27 -0.04 0.97 0.11 1c4aA1 VAL 520 HG23 -0.34 -0.00 -0.04 -0.04 0.95 0.52 1c4aA1 ASP 521 H -0.09 0.22 0.08 -0.55 8.40 8.06 1c4aA1 ASP 521 HA -0.07 0.17 0.72 -0.75 4.63 4.69 1c4aA1 ASP 521 HB2 -0.04 0.16 0.10 -0.04 2.71 2.89 1c4aA1 ASP 521 HB3 -0.04 -0.04 0.24 -0.04 2.70 2.82 1c4aA1 ILE 522 H -0.10 0.42 0.02 -0.55 8.25 8.04 1c4aA1 ILE 522 HA -0.10 0.06 0.27 -0.75 4.18 3.65 1c4aA1 ILE 522 HB -0.06 -0.03 0.13 -0.04 1.89 1.90 1c4aA1 ILE 522 HG12 -0.20 0.16 -0.03 -0.04 1.49 1.38 1c4aA1 ILE 522 HG13 -0.09 0.03 -0.00 -0.04 1.21 1.11 1c4aA1 ILE 522 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1c4aA1 ILE 522 HD13 -0.25 0.00 -0.06 -0.04 0.88 0.53 1c4aA1 LYS 523 H -0.03 0.14 -0.10 -0.55 8.42 7.88 1c4aA1 LYS 523 HA 0.01 0.08 0.34 -0.75 4.32 4.00 1c4aA1 LYS 523 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.86 1c4aA1 LYS 523 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 1c4aA1 LYS 523 HG2 -0.00 0.07 0.03 -0.04 1.46 1.52 1c4aA1 LYS 523 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 1c4aA1 LYS 523 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1c4aA1 LYS 523 HD3 0.01 -0.09 -0.15 -0.04 1.68 1.41 1c4aA1 LYS 523 HE2 0.03 -0.04 -0.13 -0.04 2.99 2.80 1c4aA1 LYS 523 HE3 0.01 0.14 -0.03 -0.04 2.99 3.08 1c4aA1 LYS 524 H -0.01 0.11 -0.23 -0.55 8.42 7.73 1c4aA1 LYS 524 HA 0.02 0.04 0.50 -0.75 4.32 4.13 1c4aA1 LYS 524 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 1c4aA1 LYS 524 HB3 -0.01 0.12 0.16 -0.04 1.79 2.01 1c4aA1 LYS 524 HG2 -0.01 0.04 0.00 -0.04 1.46 1.45 1c4aA1 LYS 524 HG3 0.00 0.03 -0.26 -0.04 1.46 1.20 1c4aA1 LYS 524 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.61 1c4aA1 LYS 524 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.61 1c4aA1 LYS 524 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1c4aA1 LYS 524 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1c4aA1 VAL 525 H -0.00 0.55 -0.03 -0.55 8.24 8.21 1c4aA1 VAL 525 HA 0.04 0.08 0.38 -0.75 4.13 3.88 1c4aA1 VAL 525 HB 0.07 0.02 -0.07 -0.04 2.12 2.10 1c4aA1 VAL 525 HG13 -0.01 0.05 0.00 -0.04 0.97 0.98 1c4aA1 VAL 525 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1c4aA1 ARG 526 H 0.04 0.54 -0.08 -0.55 8.46 8.41 1c4aA1 ARG 526 HA 0.07 0.16 0.70 -0.75 4.34 4.51 1c4aA1 ARG 526 HB2 0.04 0.06 0.15 -0.04 1.90 2.10 1c4aA1 ARG 526 HB3 0.03 -0.11 0.01 -0.04 1.80 1.70 1c4aA1 ARG 526 HG2 0.08 0.15 0.12 -0.04 1.67 1.99 1c4aA1 ARG 526 HG3 0.09 -0.03 0.11 -0.04 1.67 1.81 1c4aA1 ARG 526 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 1c4aA1 ARG 526 HD3 0.04 -0.03 0.05 -0.04 3.22 3.24 1c4aA1 ALA 527 H 0.06 0.42 -0.18 -0.55 8.40 8.15 1c4aA1 ALA 527 HA 0.03 -0.04 0.33 -0.75 4.34 3.91 1c4aA1 ALA 527 HB3 0.15 0.03 0.14 -0.04 1.41 1.69 1c4aA1 SER 528 H 0.09 0.38 -0.28 -0.55 8.46 8.10 1c4aA1 SER 528 HA 0.20 -0.02 0.37 -0.75 4.49 4.28 1c4aA1 SER 528 HB2 0.06 -0.02 0.07 -0.04 3.95 4.02 1c4aA1 SER 528 HB3 0.06 0.09 0.12 -0.04 3.93 4.16 1c4aA1 VAL 529 H 0.07 0.35 -0.36 -0.55 8.24 7.75 1c4aA1 VAL 529 HA 0.06 0.08 0.36 -0.75 4.13 3.87 1c4aA1 VAL 529 HB 0.03 0.11 0.07 -0.04 2.12 2.29 1c4aA1 VAL 529 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.77 1c4aA1 VAL 529 HG23 0.06 0.09 -0.07 -0.04 0.95 0.98 1c4aA1 LEU 530 H 0.01 0.30 -0.29 -0.55 8.37 7.84 1c4aA1 LEU 530 HA -0.03 0.04 0.34 -0.75 4.35 3.95 1c4aA1 LEU 530 HB2 -0.26 0.11 0.12 -0.04 1.64 1.56 1c4aA1 LEU 530 HB3 -0.18 0.09 -0.03 -0.04 1.64 1.48 1c4aA1 LEU 530 HG -0.04 0.14 0.02 -0.04 1.64 1.71 1c4aA1 LEU 530 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.66 1c4aA1 LEU 530 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.69 1c4aA1 TYR 531 H 0.03 0.48 0.00 -0.55 8.29 8.25 1c4aA1 TYR 531 HA 0.01 0.01 0.46 -0.75 4.56 4.28 1c4aA1 TYR 531 HB2 -0.01 0.09 0.12 -0.04 3.06 3.22 1c4aA1 TYR 531 HB3 -0.02 0.01 -0.01 -0.04 2.98 2.92 1c4aA1 TYR 531 HD2 0.00 0.07 -0.07 -0.04 7.15 7.11 1c4aA1 TYR 531 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 1c4aA1 ASN 532 H 0.08 0.57 -0.22 -0.55 8.53 8.42 1c4aA1 ASN 532 HA -0.14 0.02 0.41 -0.75 4.76 4.30 1c4aA1 ASN 532 HB2 0.04 0.11 0.11 -0.04 2.88 3.10 1c4aA1 ASN 532 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.72 1c4aA1 ASN 532 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.95 1c4aA1 ASN 532 HD22 0.07 -0.01 -0.04 -0.04 7.74 7.72 1c4aA1 GLN 533 H 0.02 0.39 -0.26 -0.55 8.47 8.08 1c4aA1 GLN 533 HA 0.07 0.04 0.45 -0.75 4.36 4.17 1c4aA1 GLN 533 HB2 0.06 0.17 0.18 -0.04 2.15 2.52 1c4aA1 GLN 533 HB3 0.14 -0.08 -0.01 -0.04 2.02 2.02 1c4aA1 GLN 533 HG2 0.10 -0.03 0.03 -0.04 2.40 2.46 1c4aA1 GLN 533 HG3 0.06 0.31 0.08 -0.04 2.39 2.80 1c4aA1 GLN 533 HE21 0.10 -0.10 -0.01 -0.04 6.97 6.92 1c4aA1 GLN 533 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 1c4aA1 ASP 534 H 0.02 0.42 -0.17 -0.55 8.40 8.12 1c4aA1 ASP 534 HA 0.06 -0.12 0.41 -0.75 4.63 4.22 1c4aA1 ASP 534 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1c4aA1 ASP 534 HB3 0.07 0.21 0.21 -0.04 2.70 3.14 1c4aA1 GLU 535 H -0.05 0.51 -0.09 -0.55 8.60 8.42 1c4aA1 GLU 535 HA -0.01 -0.00 0.37 -0.75 4.29 3.90 1c4aA1 GLU 535 HB2 -0.40 0.12 0.11 -0.04 2.09 1.88 1c4aA1 GLU 535 HB3 -0.13 -0.02 -0.03 -0.04 1.99 1.77 1c4aA1 GLU 535 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 1c4aA1 GLU 535 HG3 -0.02 0.15 0.03 -0.04 2.34 2.45 1c4aA1 HIS 536 H -0.09 0.37 -0.26 -0.55 8.41 7.88 1c4aA1 HIS 536 HA 0.02 0.12 0.72 -0.75 4.63 4.74 1c4aA1 HIS 536 HB2 0.03 0.05 0.08 -0.04 3.26 3.38 1c4aA1 HIS 536 HB3 0.02 -0.08 0.11 -0.04 3.20 3.20 1c4aA1 HIS 536 HD2 0.03 -0.06 -0.06 -0.04 6.97 6.84 1c4aA1 HIS 536 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 1c4aA1 LEU 537 H 0.06 0.27 -0.29 -0.55 8.37 7.86 1c4aA1 LEU 537 HA 0.04 -0.03 0.61 -0.75 4.35 4.21 1c4aA1 LEU 537 HB2 0.05 0.19 0.19 -0.04 1.64 2.03 1c4aA1 LEU 537 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.56 1c4aA1 LEU 537 HG 0.02 -0.12 -0.01 -0.04 1.64 1.49 1c4aA1 LEU 537 HD13 -0.05 -0.04 0.12 -0.04 0.93 0.92 1c4aA1 LEU 537 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.70 1c4aA1 SER 538 H 0.01 0.05 0.19 -0.55 8.46 8.16 1c4aA1 SER 538 HA 0.02 0.21 0.62 -0.75 4.49 4.59 1c4aA1 SER 538 HB2 0.01 -0.00 0.02 -0.04 3.95 3.93 1c4aA1 SER 538 HB3 0.01 0.08 0.09 -0.04 3.93 4.07 1c4aA1 LYS 539 H 0.00 0.07 0.06 -0.55 8.42 7.99 1c4aA1 LYS 539 HA -0.01 0.23 0.79 -0.75 4.32 4.57 1c4aA1 LYS 539 HB2 -0.00 -0.08 0.12 -0.04 1.87 1.87 1c4aA1 LYS 539 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.68 1c4aA1 LYS 539 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 1c4aA1 LYS 539 HG3 0.00 -0.07 -0.04 -0.04 1.46 1.31 1c4aA1 LYS 539 HD2 -0.02 0.05 -0.06 -0.04 1.69 1.63 1c4aA1 LYS 539 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 1c4aA1 LYS 539 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1c4aA1 LYS 539 HE3 0.01 -0.09 0.06 -0.04 2.99 2.92 1c4aA1 ARG 540 H -0.00 0.30 0.04 -0.55 8.46 8.25 1c4aA1 ARG 540 HA 0.03 -0.24 1.03 -0.75 4.34 4.42 1c4aA1 ARG 540 HB2 0.04 0.03 0.09 -0.04 1.90 2.01 1c4aA1 ARG 540 HB3 0.05 0.00 0.10 -0.04 1.80 1.91 1c4aA1 ARG 540 HG2 0.02 -0.01 -0.50 -0.04 1.67 1.14 1c4aA1 ARG 540 HG3 0.02 0.02 -0.08 -0.04 1.67 1.60 1c4aA1 ARG 540 HD2 0.04 0.41 -0.02 -0.04 3.22 3.61 1c4aA1 ARG 540 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1c4aA1 LYS 541 H -0.04 0.21 -0.02 -0.55 8.42 8.02 1c4aA1 LYS 541 HA 0.01 0.22 0.86 -0.75 4.32 4.65 1c4aA1 LYS 541 HB2 -0.26 -0.01 0.06 -0.04 1.87 1.62 1c4aA1 LYS 541 HB3 -0.24 -0.01 -0.01 -0.04 1.79 1.50 1c4aA1 LYS 541 HG2 0.04 0.08 -0.08 -0.04 1.46 1.47 1c4aA1 LYS 541 HG3 -0.01 -0.07 -0.36 -0.04 1.46 0.99 1c4aA1 LYS 541 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 1c4aA1 LYS 541 HD3 0.09 0.02 -0.04 -0.04 1.68 1.71 1c4aA1 LYS 541 HE2 0.08 0.03 -0.04 -0.04 2.99 3.02 1c4aA1 LYS 541 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 1c4aA1 SER 542 H 0.04 0.28 0.11 -0.55 8.46 8.34 1c4aA1 SER 542 HA -0.00 -0.05 0.44 -0.75 4.49 4.13 1c4aA1 SER 542 HB2 0.07 0.06 0.12 -0.04 3.95 4.15 1c4aA1 SER 542 HB3 0.01 0.25 0.13 -0.04 3.93 4.27 1c4aA1 HIS 543 H 0.22 0.11 -0.16 -0.55 8.41 8.03 1c4aA1 HIS 543 HA 0.00 0.15 0.39 -0.75 4.63 4.41 1c4aA1 HIS 543 HB2 0.12 0.09 0.08 -0.04 3.26 3.52 1c4aA1 HIS 543 HB3 0.26 0.03 0.06 -0.04 3.20 3.50 1c4aA1 HIS 543 HD2 0.13 0.06 -0.13 -0.04 6.97 6.98 1c4aA1 HIS 543 HE1 -0.03 0.10 -0.03 -0.04 7.75 7.73 1c4aA1 GLU 544 H -0.22 0.21 -0.57 -0.55 8.60 7.48 1c4aA1 GLU 544 HA -0.06 0.23 0.67 -0.75 4.29 4.37 1c4aA1 GLU 544 HB2 -0.12 -0.03 0.05 -0.04 2.09 1.96 1c4aA1 GLU 544 HB3 -0.06 0.02 0.09 -0.04 1.99 1.99 1c4aA1 GLU 544 HG2 -0.16 0.11 -0.06 -0.04 2.34 2.19 1c4aA1 GLU 544 HG3 -0.52 -0.11 -0.09 -0.04 2.34 1.57 1c4aA1 ASN 545 H -0.02 0.34 -0.21 -0.55 8.53 8.09 1c4aA1 ASN 545 HA 0.03 -0.02 0.42 -0.75 4.76 4.43 1c4aA1 ASN 545 HB2 0.01 -0.07 0.10 -0.04 2.88 2.88 1c4aA1 ASN 545 HB3 -0.02 0.17 0.17 -0.04 2.79 3.07 1c4aA1 ASN 545 HD21 0.19 0.34 -0.05 -0.04 7.03 7.47 1c4aA1 ASN 545 HD22 -0.05 -0.08 0.07 -0.04 7.74 7.64 1c4aA1 THR 546 H 0.05 0.15 0.20 -0.55 8.28 8.13 1c4aA1 THR 546 HA 0.06 0.15 0.31 -0.75 4.39 4.15 1c4aA1 THR 546 HB 0.06 -0.06 0.11 -0.04 4.32 4.39 1c4aA1 THR 546 HG23 0.05 0.02 -0.04 -0.04 1.22 1.21 1c4aA1 ALA 547 H 0.15 0.04 -0.12 -0.55 8.40 7.92 1c4aA1 ALA 547 HA 0.16 0.14 0.46 -0.75 4.34 4.34 1c4aA1 ALA 547 HB3 0.25 0.04 0.00 -0.04 1.41 1.66 1c4aA1 LEU 548 H 0.17 0.02 -0.37 -0.55 8.37 7.64 1c4aA1 LEU 548 HA 0.08 0.10 0.48 -0.75 4.35 4.26 1c4aA1 LEU 548 HB2 -0.29 -0.06 0.05 -0.04 1.64 1.29 1c4aA1 LEU 548 HB3 -0.01 0.18 0.10 -0.04 1.64 1.86 1c4aA1 LEU 548 HG -0.15 -0.04 -0.07 -0.04 1.64 1.34 1c4aA1 LEU 548 HD13 -0.04 0.01 -0.22 -0.04 0.93 0.64 1c4aA1 LEU 548 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.58 1c4aA1 VAL 549 H 0.09 0.55 -0.09 -0.55 8.24 8.24 1c4aA1 VAL 549 HA 0.09 0.02 0.37 -0.75 4.13 3.85 1c4aA1 VAL 549 HB 0.07 0.06 0.09 -0.04 2.12 2.29 1c4aA1 VAL 549 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 1c4aA1 VAL 549 HG23 0.04 0.02 -0.04 -0.04 0.95 0.92 1c4aA1 LYS 550 H 0.11 0.42 -0.16 -0.55 8.42 8.23 1c4aA1 LYS 550 HA 0.09 0.05 0.66 -0.75 4.32 4.36 1c4aA1 LYS 550 HB2 0.10 0.00 0.10 -0.04 1.87 2.03 1c4aA1 LYS 550 HB3 0.08 0.00 0.08 -0.04 1.79 1.91 1c4aA1 LYS 550 HG2 0.11 0.21 0.17 -0.04 1.46 1.91 1c4aA1 LYS 550 HG3 0.14 0.08 -0.06 -0.04 1.46 1.57 1c4aA1 LYS 550 HD2 0.10 -0.06 -0.03 -0.04 1.69 1.65 1c4aA1 LYS 550 HD3 0.09 0.00 -0.01 -0.04 1.68 1.72 1c4aA1 LYS 550 HE2 0.06 -0.01 0.00 -0.04 2.99 3.01 1c4aA1 LYS 550 HE3 0.07 0.08 -0.01 -0.04 2.99 3.09 1c4aA1 MET 551 H 0.08 0.34 -0.34 -0.55 8.47 8.00 1c4aA1 MET 551 HA -0.37 0.12 0.53 -0.75 4.52 4.04 1c4aA1 MET 551 HB2 -0.16 -0.00 -0.00 -0.04 2.15 1.94 1c4aA1 MET 551 HB3 -0.87 -0.05 -0.02 -0.04 2.03 1.05 1c4aA1 MET 551 HG2 -0.38 0.08 0.07 -0.04 2.63 2.36 1c4aA1 MET 551 HG3 0.21 -0.00 0.14 -0.04 2.56 2.87 1c4aA1 MET 551 HE3 -0.13 -0.00 -0.02 -0.04 2.10 1.90 1c4aA1 TYR 552 H 0.23 0.51 -0.03 -0.55 8.29 8.45 1c4aA1 TYR 552 HA 0.19 -0.10 0.49 -0.75 4.56 4.38 1c4aA1 TYR 552 HB2 0.03 0.17 0.15 -0.04 3.06 3.38 1c4aA1 TYR 552 HB3 0.05 -0.06 -0.02 -0.04 2.98 2.90 1c4aA1 TYR 552 HD2 0.03 0.12 -0.14 -0.04 7.15 7.12 1c4aA1 TYR 552 HE2 -0.09 -0.03 -0.10 -0.04 6.85 6.59 1c4aA1 GLN 553 H 0.13 0.37 -0.16 -0.55 8.47 8.26 1c4aA1 GLN 553 HA 0.08 0.05 0.61 -0.75 4.36 4.35 1c4aA1 GLN 553 HB2 0.07 0.00 0.13 -0.04 2.15 2.32 1c4aA1 GLN 553 HB3 0.05 0.00 0.01 -0.04 2.02 2.05 1c4aA1 GLN 553 HG2 0.05 -0.04 0.01 -0.04 2.40 2.39 1c4aA1 GLN 553 HG3 0.09 0.14 0.05 -0.04 2.39 2.63 1c4aA1 GLN 553 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 1c4aA1 GLN 553 HE22 0.05 0.03 -0.04 -0.04 7.69 7.70 1c4aA1 ASN 554 H 0.07 0.36 -0.16 -0.55 8.53 8.26 1c4aA1 ASN 554 HA 0.05 0.13 0.66 -0.75 4.76 4.85 1c4aA1 ASN 554 HB2 0.15 0.10 0.13 -0.04 2.88 3.22 1c4aA1 ASN 554 HB3 0.10 -0.03 0.12 -0.04 2.79 2.95 1c4aA1 ASN 554 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.95 1c4aA1 ASN 554 HD22 0.05 0.05 -0.33 -0.04 7.74 7.48 1c4aA1 TYR 555 H 0.04 0.14 -0.25 -0.55 8.29 7.67 1c4aA1 TYR 555 HA -0.13 0.20 0.93 -0.75 4.56 4.81 1c4aA1 TYR 555 HB2 0.01 -0.02 -0.17 -0.04 3.06 2.85 1c4aA1 TYR 555 HB3 -0.48 0.01 0.08 -0.04 2.98 2.55 1c4aA1 TYR 555 HD2 -1.10 0.00 -0.14 -0.04 7.15 5.87 1c4aA1 TYR 555 HE2 -0.29 0.00 -0.09 -0.04 6.85 6.43 1c4aA1 PHE 556 H -0.03 0.16 0.17 -0.55 8.34 8.09 1c4aA1 PHE 556 HA -0.11 0.19 0.73 -0.75 4.62 4.67 1c4aA1 PHE 556 HB2 -0.45 -0.09 -0.01 -0.04 3.15 2.56 1c4aA1 PHE 556 HB3 -0.12 -0.02 -0.13 -0.04 3.06 2.74 1c4aA1 PHE 556 HD2 -0.32 -0.02 -0.20 -0.04 7.28 6.71 1c4aA1 PHE 556 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 1c4aA1 PHE 556 HZ 0.03 -0.04 -0.07 -0.04 7.32 7.19 1c4aA1 GLY 557 H 0.12 0.44 0.08 -0.55 8.43 8.52 1c4aA1 GLY 557 HA2 0.10 0.05 0.41 -0.51 4.01 4.06 1c4aA1 GLY 557 HA3 0.05 0.03 0.30 -0.51 4.01 3.88 1c4aA1 LYS 558 H 0.12 0.06 0.03 -0.55 8.42 8.08 1c4aA1 LYS 558 HA 0.01 -0.01 0.38 -0.75 4.32 3.95 1c4aA1 LYS 558 HB2 0.02 0.07 -0.15 -0.04 1.87 1.77 1c4aA1 LYS 558 HB3 -0.02 0.09 -0.07 -0.04 1.79 1.75 1c4aA1 LYS 558 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 1c4aA1 LYS 558 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.35 1c4aA1 LYS 558 HD2 -0.08 0.04 0.00 -0.04 1.69 1.62 1c4aA1 LYS 558 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 1c4aA1 LYS 558 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1c4aA1 LYS 558 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1c4aA1 PRO 559 HA 0.14 -0.06 0.45 -0.51 4.44 4.46 1c4aA1 PRO 559 HB2 -0.14 0.05 0.06 -0.04 2.28 2.20 1c4aA1 PRO 559 HB3 -0.05 0.06 -0.16 -0.04 2.02 1.83 1c4aA1 PRO 559 HG2 -0.38 0.02 0.03 -0.04 2.03 1.66 1c4aA1 PRO 559 HG3 -0.72 -0.00 -0.03 -0.04 2.03 1.24 1c4aA1 PRO 559 HD2 -0.19 0.13 0.17 -0.04 3.68 3.75 1c4aA1 PRO 559 HD3 -0.16 0.04 0.10 -0.04 3.65 3.59 1c4aA1 GLY 560 H 0.15 0.09 0.05 -0.55 8.43 8.18 1c4aA1 GLY 560 HA2 0.31 0.00 0.21 -0.51 4.01 4.03 1c4aA1 GLY 560 HA3 0.12 0.09 0.29 -0.51 4.01 4.00 1c4aA1 GLU 561 H 0.08 0.39 -0.27 -0.55 8.60 8.25 1c4aA1 GLU 561 HA 0.00 0.19 0.97 -0.75 4.29 4.70 1c4aA1 GLU 561 HB2 0.02 0.15 -0.06 -0.04 2.09 2.16 1c4aA1 GLU 561 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 1c4aA1 GLU 561 HG2 -0.03 0.02 -0.13 -0.04 2.34 2.16 1c4aA1 GLU 561 HG3 -0.01 0.14 -0.31 -0.04 2.34 2.12 1c4aA1 GLY 562 H 0.00 0.16 0.13 -0.55 8.43 8.18 1c4aA1 GLY 562 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 1c4aA1 GLY 562 HA3 0.02 0.08 0.42 -0.51 4.01 4.02 1c4aA1 ARG 563 H 0.03 0.29 0.32 -0.55 8.46 8.55 1c4aA1 ARG 563 HA 0.04 0.01 0.51 -0.75 4.34 4.14 1c4aA1 ARG 563 HB2 -0.02 -0.00 0.21 -0.04 1.90 2.05 1c4aA1 ARG 563 HB3 0.11 0.21 0.21 -0.04 1.80 2.29 1c4aA1 ARG 563 HG2 0.10 -0.11 0.11 -0.04 1.67 1.72 1c4aA1 ARG 563 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.64 1c4aA1 ARG 563 HD2 -0.21 -0.06 -0.05 -0.04 3.22 2.86 1c4aA1 ARG 563 HD3 -0.22 -0.05 -0.01 -0.04 3.22 2.90 1c4aA1 ALA 564 H 0.11 0.59 0.11 -0.55 8.40 8.66 1c4aA1 ALA 564 HA -0.08 -0.00 0.40 -0.75 4.34 3.90 1c4aA1 ALA 564 HB3 0.12 -0.00 -0.02 -0.04 1.41 1.47 1c4aA1 HIS 565 H 0.06 0.26 -0.74 -0.55 8.41 7.45 1c4aA1 HIS 565 HA -0.66 0.02 0.30 -0.75 4.63 3.54 1c4aA1 HIS 565 HB2 0.00 0.03 -0.57 -0.04 3.26 2.69 1c4aA1 HIS 565 HB3 -0.03 0.08 -0.19 -0.04 3.20 3.01 1c4aA1 HIS 565 HD2 0.00 -0.01 -0.19 -0.04 6.97 6.73 1c4aA1 HIS 565 HE1 0.12 -0.01 -0.03 -0.04 7.75 7.78 1c4aA1 GLU 566 H -0.00 0.40 -0.19 -0.55 8.60 8.25 1c4aA1 GLU 566 HA -0.10 0.05 0.34 -0.75 4.29 3.83 1c4aA1 GLU 566 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.05 1c4aA1 GLU 566 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 1c4aA1 GLU 566 HG2 0.02 0.07 0.29 -0.04 2.34 2.67 1c4aA1 GLU 566 HG3 0.02 -0.00 0.09 -0.04 2.34 2.40 1c4aA1 ILE 567 H -0.03 0.39 -0.06 -0.55 8.25 8.00 1c4aA1 ILE 567 HA -0.01 0.31 0.95 -0.75 4.18 4.67 1c4aA1 ILE 567 HB 0.08 -0.02 0.06 -0.04 1.89 1.97 1c4aA1 ILE 567 HG12 0.15 0.18 0.08 -0.04 1.49 1.87 1c4aA1 ILE 567 HG13 0.13 -0.03 -0.16 -0.04 1.21 1.12 1c4aA1 ILE 567 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 1c4aA1 ILE 567 HD13 0.36 -0.02 -0.08 -0.04 0.88 1.11 1c4aA1 LEU 568 H -0.21 0.35 -0.17 -0.55 8.37 7.79 1c4aA1 LEU 568 HA -0.03 0.14 0.79 -0.75 4.35 4.50 1c4aA1 LEU 568 HB2 -0.25 0.22 0.18 -0.04 1.64 1.75 1c4aA1 LEU 568 HB3 -0.05 -0.11 0.16 -0.04 1.64 1.60 1c4aA1 LEU 568 HG -0.20 -0.09 0.06 -0.04 1.64 1.37 1c4aA1 LEU 568 HD13 -0.26 0.02 -0.13 -0.04 0.93 0.53 1c4aA1 LEU 568 HD23 -0.79 -0.02 -0.01 -0.04 0.89 0.02 1c4aA1 HIS 569 H -0.02 0.28 -0.42 -0.55 8.41 7.70 1c4aA1 HIS 569 HA 0.03 0.06 0.97 -0.75 4.63 4.93 1c4aA1 HIS 569 HB2 -0.17 0.15 -0.09 -0.04 3.26 3.11 1c4aA1 HIS 569 HB3 -0.08 -0.00 -0.06 -0.04 3.20 3.02 1c4aA1 HIS 569 HD2 -0.52 0.04 -0.06 -0.04 6.97 6.39 1c4aA1 HIS 569 HE1 0.05 -0.17 -0.14 -0.04 7.75 7.45 1c4aA1 PHE 570 H 0.13 0.81 0.17 -0.55 8.34 8.89 1c4aA1 PHE 570 HA -0.10 0.10 0.64 -0.75 4.62 4.50 1c4aA1 PHE 570 HB2 -0.06 0.01 -0.31 -0.04 3.15 2.74 1c4aA1 PHE 570 HB3 -0.16 -0.06 -0.04 -0.04 3.06 2.76 1c4aA1 PHE 570 HD2 -0.64 0.03 -0.25 -0.04 7.28 6.39 1c4aA1 PHE 570 HE2 -0.29 -0.00 -0.17 -0.04 7.38 6.88 1c4aA1 PHE 570 HZ -0.07 -0.11 -0.06 -0.04 7.32 7.04 1c4aA1 LYS 571 H -0.54 0.18 0.11 -0.55 8.42 7.62 1c4aA1 LYS 571 HA -0.09 0.26 0.96 -0.75 4.32 4.70 1c4aA1 LYS 571 HB2 -0.18 -0.05 0.06 -0.04 1.87 1.66 1c4aA1 LYS 571 HB3 -0.08 0.09 -0.05 -0.04 1.79 1.71 1c4aA1 LYS 571 HG2 -0.01 0.14 -0.02 -0.04 1.46 1.53 1c4aA1 LYS 571 HG3 -0.06 -0.08 -0.16 -0.04 1.46 1.12 1c4aA1 LYS 571 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1c4aA1 LYS 571 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1c4aA1 LYS 571 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1c4aA1 LYS 571 HE3 0.04 0.18 0.06 -0.04 2.99 3.23 1c4aA1 TYR 572 H 0.14 0.30 0.13 -0.55 8.29 8.31 1c4aA1 TYR 572 HA 0.07 0.09 0.84 -0.75 4.56 4.81 1c4aA1 TYR 572 HB2 0.02 0.09 0.09 -0.04 3.06 3.22 1c4aA1 TYR 572 HB3 0.05 -0.15 0.05 -0.04 2.98 2.89 1c4aA1 TYR 572 HD2 0.14 0.04 0.00 -0.04 7.15 7.29 1c4aA1 TYR 572 HE2 0.04 0.03 -0.05 -0.04 6.85 6.83 1c4aA1 LYS 573 H 0.10 0.04 0.14 -0.55 8.42 8.14 1c4aA1 LYS 573 HA 0.04 0.26 0.80 -0.75 4.32 4.67 1c4aA1 LYS 573 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1c4aA1 LYS 573 HB3 -0.01 0.07 -0.10 -0.04 1.79 1.71 1c4aA1 LYS 573 HG2 0.02 -0.13 0.07 -0.04 1.46 1.39 1c4aA1 LYS 573 HG3 0.01 0.01 -0.08 -0.04 1.46 1.35 1c4aA1 LYS 573 HD2 -0.09 0.07 -0.08 -0.04 1.69 1.54 1c4aA1 LYS 573 HD3 -0.06 -0.00 -0.01 -0.04 1.68 1.57 1c4aA1 LYS 573 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1c4aA1 LYS 573 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1c4aA1 LYS 574 H 0.11 -0.10 0.01 -0.55 8.42 7.88 1c4aA1 LYS 574 HA 0.02 0.21 0.30 -0.75 4.32 4.10 1c4aA1 LYS 574 HB2 0.03 0.04 0.06 -0.04 1.87 1.95 1c4aA1 LYS 574 HB3 0.03 0.15 -0.04 -0.04 1.79 1.88 1c4aA1 LYS 574 HG2 0.05 -0.07 -0.15 -0.04 1.46 1.24 1c4aA1 LYS 574 HG3 0.08 -0.01 0.02 -0.04 1.46 1.50 1c4aA1 LYS 574 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 1c4aA1 LYS 574 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.64 1c4aA1 LYS 574 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 1c4aA1 LYS 574 HE3 0.03 0.03 0.00 -0.04 2.99 3.01