============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 12 1.000 18.996 48.090 58.883 -99.200 -91.000 PHE 17 1.000 21.716 45.373 52.705 -99.200 -91.000 TYR 20 0.840 25.597 35.888 53.247 -99.200 -91.000 HIS 21 0.900 20.844 35.520 44.001 -99.200 -91.000 TYR 27 0.840 23.162 30.213 34.969 -99.200 -91.000 TYR 46 0.840 1.442 35.770 37.604 -99.200 -91.000 TRP 50 1.040 5.174 42.178 44.977 -99.200 -91.000 TRP6 50 1.020 6.077 43.476 46.734 -99.200 -91.000 PHE 53 1.000 20.367 39.712 43.151 -99.200 -91.000 TYR 54 0.840 12.554 38.730 45.161 -99.200 -91.000 TYR 60 0.840 24.525 28.662 57.624 -99.200 -91.000 TYR 65 0.840 15.362 29.992 48.384 -99.200 -91.000 TYR 85 0.840 22.707 47.509 46.902 -99.200 -91.000 PHE 123 1.000 10.492 54.162 47.051 -99.200 -91.000 PHE 127 1.000 8.998 56.612 50.676 -99.200 -91.000 PHE 140 1.000 13.940 33.049 53.441 -99.200 -91.000 TYR 149 0.840 18.179 42.059 53.269 -99.200 -91.000 TRP 153 1.040 15.499 42.658 38.105 -99.200 -91.000 TRP6 153 1.020 17.160 41.031 38.479 -99.200 -91.000 PHE 167 1.000 26.506 24.983 48.582 -99.200 -91.000 TYR 179 0.840 20.163 18.914 52.425 -99.200 -91.000 TYR 181 0.840 27.264 27.274 53.646 -99.200 -91.000 TRP 194 1.040 24.782 12.710 55.485 -99.200 -91.000 TRP6 194 1.020 23.165 10.979 55.579 -99.200 -91.000 HIS 211 0.900 24.993 -13.599 58.259 -99.200 -91.000 TYR 234 0.840 11.616 -13.723 52.324 -99.200 -91.000 PHE 238 1.000 16.268 -10.223 54.002 -99.200 -91.000 HIS 239 0.900 13.803 -5.934 60.860 -99.200 -91.000 HIS 245 0.900 26.274 -9.185 59.003 -99.200 -91.000 PHE 261 1.000 12.955 3.983 66.260 -99.200 -91.000 TYR 266 0.840 13.950 -1.042 59.793 -99.200 -91.000 TRP 269 1.040 11.151 2.265 53.529 -99.200 -91.000 TRP6 269 1.020 10.176 4.344 52.975 -99.200 -91.000 HIS 310 0.900 14.333 8.402 69.113 -99.200 -91.000 HIS 311 0.900 17.832 4.646 64.184 -99.200 -91.000 PHE 343 1.000 14.970 1.992 43.687 -99.200 -91.000 TYR 346 0.840 23.430 4.528 41.553 -99.200 -91.000 PHE 348 1.000 15.911 2.160 49.381 -99.200 -91.000 PHE 356 1.000 18.097 8.113 56.799 -99.200 -91.000 HIS 360 0.900 19.404 13.171 59.698 -99.200 -91.000 TYR 363 0.840 12.586 16.094 63.725 -99.200 -91.000 TYR 368 0.840 7.594 28.583 68.241 -99.200 -91.000 HIS 372 0.900 6.419 23.764 73.784 -99.200 -91.000 PHE 377 1.000 0.331 17.107 73.941 -99.200 -91.000 HIS 379 0.900 -1.771 11.683 74.125 -99.200 -91.000 TYR 382 0.840 -9.260 14.029 73.704 -99.200 -91.000 TRP 386 1.040 -0.747 27.921 74.522 -99.200 -91.000 TRP6 386 1.020 -1.740 28.498 76.598 -99.200 -91.000 PHE 398 1.000 -0.617 42.240 84.516 -99.200 -91.000 HIS 404 0.900 -3.569 33.847 79.556 -99.200 -91.000 HIS 437 0.900 -15.961 30.839 79.233 -99.200 -91.000 PHE 458 1.000 -9.533 18.234 87.564 -99.200 -91.000 TYR 466 0.840 -19.208 13.297 76.103 -99.200 -91.000 HIS 472 0.900 -16.276 24.604 66.920 -99.200 -91.000 HIS 476 0.900 -11.364 33.671 78.462 -99.200 -91.000 PHE 479 1.000 -3.943 31.717 84.767 -99.200 -91.000 HIS 480 0.900 -7.783 39.647 90.354 -99.200 -91.000 HIS 488 0.900 12.759 33.835 91.230 -99.200 -91.000 TYR 502 0.840 -9.389 8.565 75.910 -99.200 -91.000 HIS 508 0.900 -1.122 -3.499 85.334 -99.200 -91.000 PHE 518 1.000 4.381 21.735 76.958 -99.200 -91.000 PHE 519 1.000 2.442 28.217 82.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgkA1 GLY 1 HA2 0.03 0.02 0.27 -0.51 4.01 3.81 1sgkA1 GLY 1 HA3 0.02 -0.08 0.18 -0.51 4.01 3.62 1sgkA1 ALA 2 H 0.04 0.15 0.15 -0.55 8.40 8.19 1sgkA1 ALA 2 HA 0.03 0.16 0.42 -0.75 4.34 4.20 1sgkA1 ALA 2 HB3 0.11 0.03 0.11 -0.04 1.41 1.61 1sgkA1 ASP 3 H 0.03 0.11 -0.23 -0.55 8.40 7.76 1sgkA1 ASP 3 HA 0.02 0.33 0.86 -0.75 4.63 5.08 1sgkA1 ASP 3 HB2 0.02 -0.00 0.03 -0.04 2.71 2.72 1sgkA1 ASP 3 HB3 0.02 0.03 0.17 -0.04 2.70 2.88 1sgkA1 ASP 4 H 0.02 0.37 -0.49 -0.55 8.40 7.76 1sgkA1 ASP 4 HA 0.02 0.11 0.58 -0.75 4.63 4.57 1sgkA1 ASP 4 HB2 0.02 0.40 0.10 -0.04 2.71 3.19 1sgkA1 ASP 4 HB3 0.02 -0.08 0.06 -0.04 2.70 2.66 1sgkA1 VAL 5 H 0.01 0.02 -0.42 -0.55 8.24 7.30 1sgkA1 VAL 5 HA 0.02 0.14 0.80 -0.75 4.13 4.33 1sgkA1 VAL 5 HB 0.02 -0.06 -0.00 -0.04 2.12 2.03 1sgkA1 VAL 5 HG13 0.03 -0.01 -0.35 -0.04 0.97 0.59 1sgkA1 VAL 5 HG23 -0.01 0.07 -0.08 -0.04 0.95 0.89 1sgkA1 VAL 6 H 0.01 0.32 0.11 -0.55 8.24 8.13 1sgkA1 VAL 6 HA -0.00 0.21 1.04 -0.75 4.13 4.62 1sgkA1 VAL 6 HB 0.00 0.15 0.18 -0.04 2.12 2.41 1sgkA1 VAL 6 HG13 -0.00 -0.01 -0.24 -0.04 0.97 0.68 1sgkA1 VAL 6 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.71 1sgkA1 ASP 7 H 0.01 0.77 0.20 -0.55 8.40 8.83 1sgkA1 ASP 7 HA 0.02 0.10 0.69 -0.75 4.63 4.70 1sgkA1 ASP 7 HB2 0.02 0.03 -0.14 -0.04 2.71 2.59 1sgkA1 ASP 7 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 1sgkA1 SER 8 H 0.02 0.27 0.09 -0.55 8.46 8.30 1sgkA1 SER 8 HA 0.03 0.10 0.40 -0.75 4.49 4.26 1sgkA1 SER 8 HB2 0.03 -0.04 0.13 -0.04 3.95 4.03 1sgkA1 SER 8 HB3 0.03 0.06 0.05 -0.04 3.93 4.04 1sgkA1 SER 9 H 0.04 0.06 -0.07 -0.55 8.46 7.94 1sgkA1 SER 9 HA 0.05 0.09 0.32 -0.75 4.49 4.20 1sgkA1 SER 9 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 1sgkA1 SER 9 HB3 0.03 -0.04 0.10 -0.04 3.93 3.98 1sgkA1 LYS 10 H 0.06 0.18 -0.59 -0.55 8.42 7.51 1sgkA1 LYS 10 HA 0.15 0.20 0.89 -0.75 4.32 4.81 1sgkA1 LYS 10 HB2 0.06 0.03 -0.01 -0.04 1.87 1.91 1sgkA1 LYS 10 HB3 0.11 -0.02 0.09 -0.04 1.79 1.93 1sgkA1 LYS 10 HG2 0.05 -0.09 -0.16 -0.04 1.46 1.22 1sgkA1 LYS 10 HG3 0.06 -0.00 -0.08 -0.04 1.46 1.40 1sgkA1 LYS 10 HD2 0.08 0.03 -0.08 -0.04 1.69 1.68 1sgkA1 LYS 10 HD3 0.07 0.15 -1.06 -0.04 1.68 0.80 1sgkA1 LYS 10 HE2 0.04 0.03 -0.10 -0.04 2.99 2.92 1sgkA1 LYS 10 HE3 0.04 -0.07 -0.14 -0.04 2.99 2.78 1sgkA1 SER 11 H 0.07 0.41 -0.05 -0.55 8.46 8.34 1sgkA1 SER 11 HA -0.13 0.24 0.88 -0.75 4.49 4.73 1sgkA1 SER 11 HB2 0.02 0.03 0.22 -0.04 3.95 4.19 1sgkA1 SER 11 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 1sgkA1 PHE 12 H -0.46 0.50 0.35 -0.55 8.34 8.19 1sgkA1 PHE 12 HA -0.00 0.08 0.61 -0.75 4.62 4.56 1sgkA1 PHE 12 HB2 0.01 0.00 0.03 -0.04 3.15 3.15 1sgkA1 PHE 12 HB3 0.01 0.13 -0.21 -0.04 3.06 2.95 1sgkA1 PHE 12 HD2 0.01 0.07 -0.53 -0.04 7.28 6.79 1sgkA1 PHE 12 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 1sgkA1 PHE 12 HZ 0.13 -0.04 -0.05 -0.04 7.32 7.32 1sgkA1 VAL 13 H 0.18 0.17 0.19 -0.55 8.24 8.24 1sgkA1 VAL 13 HA -0.00 0.24 1.03 -0.75 4.13 4.65 1sgkA1 VAL 13 HB 0.06 -0.05 0.11 -0.04 2.12 2.19 1sgkA1 VAL 13 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.73 1sgkA1 VAL 13 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.82 1sgkA1 MET 14 H 0.07 0.75 0.42 -0.55 8.47 9.16 1sgkA1 MET 14 HA 0.14 0.15 0.93 -0.75 4.52 4.99 1sgkA1 MET 14 HB2 0.37 0.04 -0.12 -0.04 2.15 2.39 1sgkA1 MET 14 HB3 0.28 -0.02 0.04 -0.04 2.03 2.29 1sgkA1 MET 14 HG2 0.20 0.07 -0.44 -0.04 2.63 2.42 1sgkA1 MET 14 HG3 0.14 -0.02 0.05 -0.04 2.56 2.68 1sgkA1 MET 14 HE3 0.10 0.04 -0.13 -0.04 2.10 2.06 1sgkA1 GLU 15 H 0.09 0.17 0.16 -0.55 8.60 8.48 1sgkA1 GLU 15 HA 0.08 0.33 0.91 -0.75 4.29 4.85 1sgkA1 GLU 15 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.06 1sgkA1 GLU 15 HB3 0.05 -0.01 0.13 -0.04 1.99 2.11 1sgkA1 GLU 15 HG2 0.04 0.02 -0.21 -0.04 2.34 2.14 1sgkA1 GLU 15 HG3 0.04 0.01 0.00 -0.04 2.34 2.36 1sgkA1 ASN 16 H 0.09 0.78 0.31 -0.55 8.53 9.16 1sgkA1 ASN 16 HA 0.08 0.25 0.32 -0.75 4.76 4.65 1sgkA1 ASN 16 HB2 0.04 0.16 -0.05 -0.04 2.88 2.98 1sgkA1 ASN 16 HB3 0.02 -0.04 0.18 -0.04 2.79 2.91 1sgkA1 ASN 16 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1sgkA1 ASN 16 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1sgkA1 PHE 17 H 0.26 0.16 -0.22 -0.55 8.34 7.98 1sgkA1 PHE 17 HA 0.03 0.03 0.29 -0.75 4.62 4.22 1sgkA1 PHE 17 HB2 0.08 0.00 -0.04 -0.04 3.15 3.15 1sgkA1 PHE 17 HB3 0.09 -0.01 0.05 -0.04 3.06 3.14 1sgkA1 PHE 17 HD2 0.19 -0.03 -0.12 -0.04 7.28 7.28 1sgkA1 PHE 17 HE2 -0.21 -0.03 -0.19 -0.04 7.38 6.90 1sgkA1 PHE 17 HZ -1.72 -0.07 -0.25 -0.04 7.32 5.25 1sgkA1 SER 18 H -0.39 0.15 0.23 -0.55 8.46 7.91 1sgkA1 SER 18 HA -0.63 0.34 1.12 -0.75 4.49 4.56 1sgkA1 SER 18 HB2 -0.37 0.00 -0.01 -0.04 3.95 3.54 1sgkA1 SER 18 HB3 -0.24 -0.02 -0.16 -0.04 3.93 3.47 1sgkA1 SER 19 H -0.48 0.54 0.33 -0.55 8.46 8.31 1sgkA1 SER 19 HA -0.30 0.11 0.54 -0.75 4.49 4.09 1sgkA1 SER 19 HB2 0.11 -0.04 0.01 -0.04 3.95 3.99 1sgkA1 SER 19 HB3 -0.29 0.06 -0.19 -0.04 3.93 3.47 1sgkA1 TYR 20 H 0.15 0.73 0.36 -0.55 8.29 8.98 1sgkA1 TYR 20 HA 0.04 0.35 1.22 -0.75 4.56 5.42 1sgkA1 TYR 20 HB2 0.01 -0.03 -0.12 -0.04 3.06 2.88 1sgkA1 TYR 20 HB3 0.02 -0.05 0.03 -0.04 2.98 2.95 1sgkA1 TYR 20 HD2 -0.01 0.04 -0.29 -0.04 7.15 6.86 1sgkA1 TYR 20 HE2 -0.03 0.09 -0.07 -0.04 6.85 6.79 1sgkA1 HIS 21 H 0.25 0.48 0.29 -0.55 8.41 8.88 1sgkA1 HIS 21 HA 0.08 0.12 0.91 -0.75 4.63 4.98 1sgkA1 HIS 21 HB2 0.10 0.04 -0.16 -0.04 3.26 3.20 1sgkA1 HIS 21 HB3 0.19 -0.06 0.04 -0.04 3.20 3.32 1sgkA1 HIS 21 HD2 0.20 -0.16 -0.27 -0.04 6.97 6.70 1sgkA1 HIS 21 HE1 -0.10 -0.10 0.10 -0.04 7.75 7.61 1sgkA1 GLY 22 H -0.15 0.15 0.16 -0.55 8.43 8.05 1sgkA1 GLY 22 HA2 0.05 0.03 0.60 -0.51 4.01 4.19 1sgkA1 GLY 22 HA3 0.04 0.20 0.27 -0.51 4.01 4.01 1sgkA1 THR 23 H 0.08 0.70 0.38 -0.55 8.28 8.89 1sgkA1 THR 23 HA 0.12 0.18 0.92 -0.75 4.39 4.86 1sgkA1 THR 23 HB 0.11 -0.16 -0.09 -0.04 4.32 4.14 1sgkA1 THR 23 HG23 0.21 0.04 -0.24 -0.04 1.22 1.19 1sgkA1 LYS 24 H 0.14 0.16 0.12 -0.55 8.42 8.28 1sgkA1 LYS 24 HA 0.13 0.33 0.52 -0.75 4.32 4.54 1sgkA1 LYS 24 HB2 0.23 -0.09 0.00 -0.04 1.87 1.98 1sgkA1 LYS 24 HB3 0.16 0.02 0.00 -0.04 1.79 1.93 1sgkA1 LYS 24 HG2 0.06 0.01 0.06 -0.04 1.46 1.54 1sgkA1 LYS 24 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1sgkA1 LYS 24 HD2 0.07 -0.03 -0.20 -0.04 1.69 1.49 1sgkA1 LYS 24 HD3 0.08 -0.03 -0.28 -0.04 1.68 1.40 1sgkA1 LYS 24 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1sgkA1 LYS 24 HE3 0.03 -0.14 -0.01 -0.04 2.99 2.82 1sgkA1 PRO 25 HA 0.08 -0.08 0.52 -0.51 4.44 4.46 1sgkA1 PRO 25 HB2 0.05 0.04 0.01 -0.04 2.28 2.35 1sgkA1 PRO 25 HB3 0.07 0.08 -0.08 -0.04 2.02 2.05 1sgkA1 PRO 25 HG2 0.09 -0.02 0.12 -0.04 2.03 2.17 1sgkA1 PRO 25 HG3 0.07 0.08 -0.05 -0.04 2.03 2.09 1sgkA1 PRO 25 HD2 0.11 0.10 0.09 -0.04 3.68 3.94 1sgkA1 PRO 25 HD3 0.10 0.21 0.17 -0.04 3.65 4.09 1sgkA1 GLY 26 H 0.01 0.04 0.18 -0.55 8.43 8.11 1sgkA1 GLY 26 HA2 -0.14 0.03 0.36 -0.51 4.01 3.75 1sgkA1 GLY 26 HA3 -0.26 0.26 0.83 -0.51 4.01 4.34 1sgkA1 TYR 27 H 0.17 0.57 -0.11 -0.55 8.29 8.37 1sgkA1 TYR 27 HA 0.04 0.16 0.84 -0.75 4.56 4.84 1sgkA1 TYR 27 HB2 0.08 0.07 0.05 -0.04 3.06 3.22 1sgkA1 TYR 27 HB3 0.08 0.01 0.13 -0.04 2.98 3.16 1sgkA1 TYR 27 HD2 0.05 0.04 -0.15 -0.04 7.15 7.05 1sgkA1 TYR 27 HE2 0.03 0.02 -0.05 -0.04 6.85 6.82 1sgkA1 VAL 28 H 0.06 0.02 -0.08 -0.55 8.24 7.69 1sgkA1 VAL 28 HA 0.09 0.15 0.21 -0.75 4.13 3.83 1sgkA1 VAL 28 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 1sgkA1 VAL 28 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 1sgkA1 VAL 28 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 1sgkA1 ASP 29 H 0.01 0.05 -0.20 -0.55 8.40 7.71 1sgkA1 ASP 29 HA 0.01 0.23 0.72 -0.75 4.63 4.83 1sgkA1 ASP 29 HB2 -0.01 0.01 0.01 -0.04 2.71 2.68 1sgkA1 ASP 29 HB3 -0.00 0.09 0.02 -0.04 2.70 2.76 1sgkA1 SER 30 H 0.03 -0.00 -0.18 -0.55 8.46 7.76 1sgkA1 SER 30 HA 0.02 0.14 0.44 -0.75 4.49 4.34 1sgkA1 SER 30 HB2 0.05 0.06 0.05 -0.04 3.95 4.07 1sgkA1 SER 30 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.00 1sgkA1 ILE 31 H 0.11 0.38 -0.12 -0.55 8.25 8.08 1sgkA1 ILE 31 HA 0.06 0.19 0.31 -0.75 4.18 3.99 1sgkA1 ILE 31 HB 0.16 -0.02 0.07 -0.04 1.89 2.06 1sgkA1 ILE 31 HG12 0.03 -0.00 -0.22 -0.04 1.49 1.26 1sgkA1 ILE 31 HG13 0.05 0.04 -0.01 -0.04 1.21 1.24 1sgkA1 ILE 31 HG23 0.12 0.01 -0.18 -0.04 0.93 0.83 1sgkA1 ILE 31 HD13 0.19 -0.02 -0.11 -0.04 0.88 0.90 1sgkA1 GLN 32 H 0.04 0.09 -0.64 -0.55 8.47 7.41 1sgkA1 GLN 32 HA 0.00 0.01 0.24 -0.75 4.36 3.86 1sgkA1 GLN 32 HB2 0.01 0.13 0.03 -0.04 2.15 2.28 1sgkA1 GLN 32 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1sgkA1 GLN 32 HG2 0.01 -0.10 -0.17 -0.04 2.40 2.11 1sgkA1 GLN 32 HG3 0.03 0.35 0.10 -0.04 2.39 2.83 1sgkA1 GLN 32 HE21 -0.01 -0.11 -0.10 -0.04 6.97 6.71 1sgkA1 GLN 32 HE22 0.00 0.45 -0.13 -0.04 7.69 7.97 1sgkA1 LYS 33 H 0.01 0.34 -0.72 -0.55 8.42 7.50 1sgkA1 LYS 33 HA -0.00 -0.00 0.42 -0.75 4.32 3.97 1sgkA1 LYS 33 HB2 0.01 0.27 0.15 -0.04 1.87 2.26 1sgkA1 LYS 33 HB3 0.00 -0.11 0.15 -0.04 1.79 1.79 1sgkA1 LYS 33 HG2 0.00 -0.06 0.01 -0.04 1.46 1.36 1sgkA1 LYS 33 HG3 0.01 0.12 0.20 -0.04 1.46 1.75 1sgkA1 LYS 33 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 1sgkA1 LYS 33 HD3 -0.00 -0.08 0.00 -0.04 1.68 1.56 1sgkA1 LYS 33 HE2 0.01 0.10 0.05 -0.04 2.99 3.11 1sgkA1 LYS 33 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1sgkA1 GLY 34 H -0.02 0.52 -0.58 -0.55 8.43 7.81 1sgkA1 GLY 34 HA2 -0.05 0.04 0.28 -0.51 4.01 3.77 1sgkA1 GLY 34 HA3 -0.03 0.15 0.79 -0.51 4.01 4.42 1sgkA1 ILE 35 H -0.11 0.29 0.09 -0.55 8.25 7.97 1sgkA1 ILE 35 HA -0.14 0.07 0.74 -0.75 4.18 4.10 1sgkA1 ILE 35 HB -0.30 0.28 0.10 -0.04 1.89 1.93 1sgkA1 ILE 35 HG12 -0.24 0.04 -0.14 -0.04 1.49 1.10 1sgkA1 ILE 35 HG13 -0.59 -0.04 -0.12 -0.04 1.21 0.42 1sgkA1 ILE 35 HG23 -0.82 -0.04 -0.23 -0.04 0.93 -0.20 1sgkA1 ILE 35 HD13 -0.33 0.00 -0.18 -0.04 0.88 0.33 1sgkA1 GLN 36 H 0.01 0.22 0.13 -0.55 8.47 8.27 1sgkA1 GLN 36 HA 0.06 0.15 0.67 -0.75 4.36 4.48 1sgkA1 GLN 36 HB2 -0.07 0.01 -0.15 -0.04 2.15 1.90 1sgkA1 GLN 36 HB3 -0.02 0.10 -0.13 -0.04 2.02 1.92 1sgkA1 GLN 36 HG2 -0.02 0.11 -0.43 -0.04 2.40 2.02 1sgkA1 GLN 36 HG3 -0.02 -0.04 -0.06 -0.04 2.39 2.22 1sgkA1 GLN 36 HE21 -0.01 -0.07 -0.10 -0.04 6.97 6.75 1sgkA1 GLN 36 HE22 -0.01 0.11 -0.16 -0.04 7.69 7.59 1sgkA1 LYS 37 H -0.21 0.14 0.04 -0.55 8.42 7.84 1sgkA1 LYS 37 HA -2.13 0.06 0.36 -0.75 4.32 1.85 1sgkA1 LYS 37 HB2 -0.82 -0.08 0.07 -0.04 1.87 1.00 1sgkA1 LYS 37 HB3 -0.49 -0.02 0.06 -0.04 1.79 1.30 1sgkA1 LYS 37 HG2 -0.76 0.25 -0.17 -0.04 1.46 0.74 1sgkA1 LYS 37 HG3 -2.36 -0.02 0.00 -0.04 1.46 -0.96 1sgkA1 LYS 37 HD2 -0.35 0.03 -0.04 -0.04 1.69 1.30 1sgkA1 LYS 37 HD3 -0.43 -0.10 -0.03 -0.04 1.68 1.09 1sgkA1 LYS 37 HE2 -0.24 -0.04 -0.05 -0.04 2.99 2.62 1sgkA1 LYS 37 HE3 -0.26 0.10 -0.09 -0.04 2.99 2.70 1sgkA1 PRO 38 HA -0.15 -0.00 0.43 -0.51 4.44 4.20 1sgkA1 PRO 38 HB2 -0.10 0.14 0.11 -0.04 2.28 2.39 1sgkA1 PRO 38 HB3 -0.09 0.02 0.17 -0.04 2.02 2.07 1sgkA1 PRO 38 HG2 -0.22 0.03 0.06 -0.04 2.03 1.85 1sgkA1 PRO 38 HG3 -0.02 -0.05 0.09 -0.04 2.03 2.01 1sgkA1 PRO 38 HD2 -1.50 0.03 0.19 -0.04 3.68 2.36 1sgkA1 PRO 38 HD3 -0.39 0.21 0.23 -0.04 3.65 3.65 1sgkA1 LYS 39 H -0.09 0.08 0.18 -0.55 8.42 8.04 1sgkA1 LYS 39 HA -0.11 0.20 0.67 -0.75 4.32 4.33 1sgkA1 LYS 39 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 1sgkA1 LYS 39 HB3 -0.05 -0.01 0.13 -0.04 1.79 1.81 1sgkA1 LYS 39 HG2 -0.08 0.03 -0.02 -0.04 1.46 1.35 1sgkA1 LYS 39 HG3 -0.10 0.07 -0.02 -0.04 1.46 1.37 1sgkA1 LYS 39 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 1sgkA1 LYS 39 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1sgkA1 LYS 39 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.87 1sgkA1 LYS 39 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 1sgkA1 SER 40 H -0.06 0.08 -0.09 -0.55 8.46 7.85 1sgkA1 SER 40 HA -0.02 0.17 0.78 -0.75 4.49 4.66 1sgkA1 SER 40 HB2 -0.01 0.02 -0.06 -0.04 3.95 3.86 1sgkA1 SER 40 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1sgkA1 GLY 41 H -0.01 0.10 0.08 -0.55 8.43 8.07 1sgkA1 GLY 41 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1sgkA1 GLY 41 HA3 0.00 0.12 0.62 -0.51 4.01 4.24 1sgkA1 THR 42 H 0.03 0.11 0.09 -0.55 8.28 7.96 1sgkA1 THR 42 HA 0.04 0.17 0.31 -0.75 4.39 4.15 1sgkA1 THR 42 HB 0.08 0.15 -0.20 -0.04 4.32 4.30 1sgkA1 THR 42 HG23 0.07 -0.00 -0.06 -0.04 1.22 1.19 1sgkA1 GLN 43 H 0.07 0.08 -0.39 -0.55 8.47 7.69 1sgkA1 GLN 43 HA 0.21 0.03 0.26 -0.75 4.36 4.11 1sgkA1 GLN 43 HB2 0.10 0.14 -0.20 -0.04 2.15 2.15 1sgkA1 GLN 43 HB3 0.07 -0.07 0.15 -0.04 2.02 2.13 1sgkA1 GLN 43 HG2 -0.34 0.05 -0.04 -0.04 2.40 2.03 1sgkA1 GLN 43 HG3 -0.07 0.04 -0.29 -0.04 2.39 2.03 1sgkA1 GLN 43 HE21 -0.11 -0.13 -0.07 -0.04 6.97 6.62 1sgkA1 GLN 43 HE22 -0.15 0.32 -0.06 -0.04 7.69 7.77 1sgkA1 GLY 44 H 0.19 -0.02 -0.27 -0.55 8.43 7.79 1sgkA1 GLY 44 HA2 0.05 0.02 0.40 -0.51 4.01 3.97 1sgkA1 GLY 44 HA3 0.32 0.12 1.02 -0.51 4.01 4.95 1sgkA1 ASN 45 H 0.16 0.53 -0.28 -0.55 8.53 8.40 1sgkA1 ASN 45 HA 0.06 0.09 0.65 -0.75 4.76 4.81 1sgkA1 ASN 45 HB2 0.25 0.21 -0.80 -0.04 2.88 2.50 1sgkA1 ASN 45 HB3 0.22 0.18 -0.33 -0.04 2.79 2.83 1sgkA1 ASN 45 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.97 1sgkA1 ASN 45 HD22 0.01 0.29 0.01 -0.04 7.74 8.01 1sgkA1 TYR 46 H 0.21 0.15 0.13 -0.55 8.29 8.23 1sgkA1 TYR 46 HA 0.04 0.11 0.47 -0.75 4.56 4.43 1sgkA1 TYR 46 HB2 0.02 0.03 0.10 -0.04 3.06 3.16 1sgkA1 TYR 46 HB3 0.03 -0.03 0.15 -0.04 2.98 3.10 1sgkA1 TYR 46 HD2 0.04 -0.02 -0.05 -0.04 7.15 7.08 1sgkA1 TYR 46 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.81 1sgkA1 ASP 47 H 0.23 0.04 -0.09 -0.55 8.40 8.04 1sgkA1 ASP 47 HA -0.07 0.11 0.55 -0.75 4.63 4.47 1sgkA1 ASP 47 HB2 0.32 0.07 0.07 -0.04 2.71 3.13 1sgkA1 ASP 47 HB3 0.42 -0.01 0.07 -0.04 2.70 3.14 1sgkA1 ASP 48 H -0.06 0.21 0.18 -0.55 8.40 8.17 1sgkA1 ASP 48 HA 0.01 0.19 0.30 -0.75 4.63 4.38 1sgkA1 ASP 48 HB2 -0.05 -0.05 0.14 -0.04 2.71 2.71 1sgkA1 ASP 48 HB3 -0.04 0.01 -0.01 -0.04 2.70 2.62 1sgkA1 ASP 49 H -0.07 0.06 -0.21 -0.55 8.40 7.64 1sgkA1 ASP 49 HA -0.23 -0.10 0.45 -0.75 4.63 4.00 1sgkA1 ASP 49 HB2 -0.35 0.00 -0.01 -0.04 2.71 2.31 1sgkA1 ASP 49 HB3 -0.85 0.02 -0.03 -0.04 2.70 1.80 1sgkA1 TRP 50 H 0.15 0.35 -0.48 -0.55 7.97 7.45 1sgkA1 TRP 50 HA 0.03 0.21 0.88 -0.75 4.62 4.98 1sgkA1 TRP 50 HB2 0.08 -0.04 -0.02 -0.04 3.23 3.22 1sgkA1 TRP 50 HB3 0.15 0.08 0.07 -0.04 3.23 3.48 1sgkA1 TRP 50 HD1 0.05 -0.07 -0.04 -0.04 7.22 7.12 1sgkA1 TRP 50 HE1 0.02 -0.15 0.04 -0.04 10.20 10.07 1sgkA1 TRP 50 HE3 -0.02 0.06 -0.07 -0.04 7.59 7.53 1sgkA1 TRP 50 HZ2 -0.00 -0.17 -0.60 -0.04 7.44 6.63 1sgkA1 TRP 50 HZ3 -0.06 0.04 -0.11 -0.04 7.13 6.96 1sgkA1 TRP 50 HH2 -0.03 0.06 -0.17 -0.04 7.19 7.01 1sgkA1 LYS 51 H 0.15 0.24 -0.27 -0.55 8.42 8.00 1sgkA1 LYS 51 HA 0.31 -0.01 0.50 -0.75 4.32 4.37 1sgkA1 LYS 51 HB2 0.20 -0.07 0.14 -0.04 1.87 2.10 1sgkA1 LYS 51 HB3 0.40 0.17 0.11 -0.04 1.79 2.44 1sgkA1 LYS 51 HG2 0.19 0.04 -0.03 -0.04 1.46 1.62 1sgkA1 LYS 51 HG3 0.14 -0.02 -0.09 -0.04 1.46 1.44 1sgkA1 LYS 51 HD2 0.08 -0.10 0.04 -0.04 1.69 1.66 1sgkA1 LYS 51 HD3 0.11 0.03 0.00 -0.04 1.68 1.78 1sgkA1 LYS 51 HE2 0.01 -0.14 -0.34 -0.04 2.99 2.48 1sgkA1 LYS 51 HE3 0.00 -0.11 -0.04 -0.04 2.99 2.80 1sgkA1 GLY 52 H 0.30 0.35 0.41 -0.55 8.43 8.95 1sgkA1 GLY 52 HA2 -0.95 -0.11 0.34 -0.51 4.01 2.77 1sgkA1 GLY 52 HA3 -0.26 0.10 0.36 -0.51 4.01 3.71 1sgkA1 PHE 53 H -0.78 0.54 0.15 -0.55 8.34 7.70 1sgkA1 PHE 53 HA -0.66 0.06 0.67 -0.75 4.62 3.94 1sgkA1 PHE 53 HB2 -1.31 -0.02 -0.05 -0.04 3.15 1.73 1sgkA1 PHE 53 HB3 -0.50 -0.02 0.01 -0.04 3.06 2.51 1sgkA1 PHE 53 HD2 -0.15 -0.05 -0.13 -0.04 7.28 6.91 1sgkA1 PHE 53 HE2 -0.49 -0.03 -0.14 -0.04 7.38 6.68 1sgkA1 PHE 53 HZ -0.55 -0.03 -0.14 -0.04 7.32 6.55 1sgkA1 TYR 54 H -0.28 0.14 0.21 -0.55 8.29 7.81 1sgkA1 TYR 54 HA -0.20 0.36 1.13 -0.75 4.56 5.10 1sgkA1 TYR 54 HB2 -0.18 -0.06 0.16 -0.04 3.06 2.94 1sgkA1 TYR 54 HB3 -0.12 0.02 0.03 -0.04 2.98 2.87 1sgkA1 TYR 54 HD2 -0.14 -0.02 -0.14 -0.04 7.15 6.81 1sgkA1 TYR 54 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.68 1sgkA1 SER 55 H 0.02 0.54 0.38 -0.55 8.46 8.86 1sgkA1 SER 55 HA 0.09 0.21 0.88 -0.75 4.49 4.91 1sgkA1 SER 55 HB2 0.13 -0.03 0.05 -0.04 3.95 4.06 1sgkA1 SER 55 HB3 0.01 0.02 -0.21 -0.04 3.93 3.70 1sgkA1 THR 56 H 0.20 0.60 0.41 -0.55 8.28 8.95 1sgkA1 THR 56 HA 0.07 0.25 0.90 -0.75 4.39 4.85 1sgkA1 THR 56 HB 0.10 0.10 0.02 -0.04 4.32 4.50 1sgkA1 THR 56 HG23 0.06 -0.00 -0.06 -0.04 1.22 1.17 1sgkA1 ASP 57 H 0.03 0.30 0.24 -0.55 8.40 8.43 1sgkA1 ASP 57 HA 0.34 0.17 0.70 -0.75 4.63 5.09 1sgkA1 ASP 57 HB2 0.24 0.08 0.16 -0.04 2.71 3.15 1sgkA1 ASP 57 HB3 0.39 0.06 0.12 -0.04 2.70 3.23 1sgkA1 ASN 58 H -0.03 0.08 -0.18 -0.55 8.53 7.85 1sgkA1 ASN 58 HA -0.11 0.24 0.83 -0.75 4.76 4.96 1sgkA1 ASN 58 HB2 -0.12 0.05 0.05 -0.04 2.88 2.82 1sgkA1 ASN 58 HB3 -0.25 -0.04 0.18 -0.04 2.79 2.64 1sgkA1 ASN 58 HD21 0.02 0.12 0.01 -0.04 7.03 7.14 1sgkA1 ASN 58 HD22 -0.05 0.01 0.00 -0.04 7.74 7.66 1sgkA1 LYS 59 H -0.61 0.32 0.14 -0.55 8.42 7.72 1sgkA1 LYS 59 HA -0.41 0.06 0.36 -0.75 4.32 3.58 1sgkA1 LYS 59 HB2 -0.54 -0.01 0.00 -0.04 1.87 1.28 1sgkA1 LYS 59 HB3 -2.09 0.09 0.03 -0.04 1.79 -0.23 1sgkA1 LYS 59 HG2 -0.91 -0.00 0.09 -0.04 1.46 0.59 1sgkA1 LYS 59 HG3 -1.41 0.03 -0.16 -0.04 1.46 -0.12 1sgkA1 LYS 59 HD2 -0.23 -0.02 -0.08 -0.04 1.69 1.31 1sgkA1 LYS 59 HD3 -0.53 0.04 -0.03 -0.04 1.68 1.12 1sgkA1 LYS 59 HE2 -0.35 0.02 -0.01 -0.04 2.99 2.61 1sgkA1 LYS 59 HE3 -0.62 0.02 -0.06 -0.04 2.99 2.28 1sgkA1 TYR 60 H -0.50 0.12 -0.21 -0.55 8.29 7.15 1sgkA1 TYR 60 HA -0.07 0.12 0.53 -0.75 4.56 4.38 1sgkA1 TYR 60 HB2 -0.16 0.00 0.02 -0.04 3.06 2.88 1sgkA1 TYR 60 HB3 -0.15 0.09 0.06 -0.04 2.98 2.94 1sgkA1 TYR 60 HD2 -0.38 -0.03 -0.08 -0.04 7.15 6.61 1sgkA1 TYR 60 HE2 -0.64 0.07 -0.06 -0.04 6.85 6.17 1sgkA1 ASP 61 H -0.13 0.11 -0.26 -0.55 8.40 7.58 1sgkA1 ASP 61 HA -0.12 0.16 0.49 -0.75 4.63 4.41 1sgkA1 ASP 61 HB2 -0.39 0.04 0.10 -0.04 2.71 2.42 1sgkA1 ASP 61 HB3 -0.52 0.06 -0.03 -0.04 2.70 2.17 1sgkA1 ALA 62 H -0.05 0.29 -0.26 -0.55 8.40 7.83 1sgkA1 ALA 62 HA 0.20 0.08 0.41 -0.75 4.34 4.27 1sgkA1 ALA 62 HB3 0.10 0.03 -0.10 -0.04 1.41 1.39 1sgkA1 ALA 63 H 0.08 0.33 -0.36 -0.55 8.40 7.90 1sgkA1 ALA 63 HA 0.23 -0.01 0.29 -0.75 4.34 4.11 1sgkA1 ALA 63 HB3 0.29 0.05 0.04 -0.04 1.41 1.75 1sgkA1 GLY 64 H -0.14 0.30 -0.53 -0.55 8.43 7.51 1sgkA1 GLY 64 HA2 -0.21 0.01 0.33 -0.51 4.01 3.63 1sgkA1 GLY 64 HA3 -0.31 0.09 0.26 -0.51 4.01 3.54 1sgkA1 TYR 65 H -0.01 0.46 -0.60 -0.55 8.29 7.58 1sgkA1 TYR 65 HA -0.01 0.21 0.90 -0.75 4.56 4.91 1sgkA1 TYR 65 HB2 -0.03 0.04 0.10 -0.04 3.06 3.13 1sgkA1 TYR 65 HB3 -0.04 -0.03 0.17 -0.04 2.98 3.04 1sgkA1 TYR 65 HD2 0.03 -0.03 -0.01 -0.04 7.15 7.10 1sgkA1 TYR 65 HE2 0.23 -0.04 -0.08 -0.04 6.85 6.92 1sgkA1 SER 66 H 0.05 0.38 -0.20 -0.55 8.46 8.14 1sgkA1 SER 66 HA 0.10 0.15 0.51 -0.75 4.49 4.49 1sgkA1 SER 66 HB2 0.18 -0.11 0.35 -0.04 3.95 4.32 1sgkA1 SER 66 HB3 0.17 0.07 0.15 -0.04 3.93 4.28 1sgkA1 VAL 67 H 0.03 0.17 -0.25 -0.55 8.24 7.65 1sgkA1 VAL 67 HA 0.02 0.17 0.73 -0.75 4.13 4.30 1sgkA1 VAL 67 HB 0.00 0.03 0.01 -0.04 2.12 2.12 1sgkA1 VAL 67 HG13 0.00 0.10 -0.23 -0.04 0.97 0.80 1sgkA1 VAL 67 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.71 1sgkA1 ASP 68 H 0.04 0.62 0.19 -0.55 8.40 8.71 1sgkA1 ASP 68 HA 0.07 -0.03 0.43 -0.75 4.63 4.34 1sgkA1 ASP 68 HB2 0.05 0.06 0.19 -0.04 2.71 2.96 1sgkA1 ASP 68 HB3 0.03 0.02 0.17 -0.04 2.70 2.88 1sgkA1 ASN 69 H 0.06 0.12 0.17 -0.55 8.53 8.33 1sgkA1 ASN 69 HA 0.03 0.17 0.23 -0.75 4.76 4.45 1sgkA1 ASN 69 HB2 0.05 -0.07 0.12 -0.04 2.88 2.94 1sgkA1 ASN 69 HB3 0.03 0.01 -0.05 -0.04 2.79 2.74 1sgkA1 ASN 69 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 1sgkA1 ASN 69 HD22 0.02 -0.05 0.03 -0.04 7.74 7.70 1sgkA1 GLU 70 H 0.04 0.01 -0.22 -0.55 8.60 7.88 1sgkA1 GLU 70 HA 0.02 0.17 0.65 -0.75 4.29 4.38 1sgkA1 GLU 70 HB2 0.03 -0.00 -0.09 -0.04 2.09 1.98 1sgkA1 GLU 70 HB3 0.03 0.03 0.08 -0.04 1.99 2.09 1sgkA1 GLU 70 HG2 0.04 -0.08 0.02 -0.04 2.34 2.28 1sgkA1 GLU 70 HG3 0.04 0.03 -0.00 -0.04 2.34 2.36 1sgkA1 ASN 71 H 0.03 0.17 -0.41 -0.55 8.53 7.77 1sgkA1 ASN 71 HA 0.02 0.16 0.72 -0.75 4.76 4.91 1sgkA1 ASN 71 HB2 0.02 -0.05 0.14 -0.04 2.88 2.95 1sgkA1 ASN 71 HB3 0.02 -0.12 0.04 -0.04 2.79 2.68 1sgkA1 ASN 71 HD21 0.03 0.06 -0.16 -0.04 7.03 6.91 1sgkA1 ASN 71 HD22 0.03 -0.08 -0.18 -0.04 7.74 7.47 1sgkA1 PRO 72 HA 0.02 0.15 0.21 -0.51 4.44 4.31 1sgkA1 PRO 72 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 1sgkA1 PRO 72 HB3 0.02 0.08 0.01 -0.04 2.02 2.09 1sgkA1 PRO 72 HG2 0.01 -0.11 0.05 -0.04 2.03 1.95 1sgkA1 PRO 72 HG3 0.01 0.08 0.01 -0.04 2.03 2.09 1sgkA1 PRO 72 HD2 0.02 0.06 -0.05 -0.04 3.68 3.66 1sgkA1 PRO 72 HD3 0.02 0.32 -0.32 -0.04 3.65 3.62 1sgkA1 LEU 73 H 0.01 0.06 -0.16 -0.55 8.37 7.74 1sgkA1 LEU 73 HA 0.01 0.15 0.29 -0.75 4.35 4.04 1sgkA1 LEU 73 HB2 0.01 -0.14 0.11 -0.04 1.64 1.57 1sgkA1 LEU 73 HB3 0.00 0.05 -0.04 -0.04 1.64 1.62 1sgkA1 LEU 73 HG 0.01 -0.04 0.03 -0.04 1.64 1.59 1sgkA1 LEU 73 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 1sgkA1 LEU 73 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1sgkA1 SER 74 H 0.00 -0.03 -0.09 -0.55 8.46 7.79 1sgkA1 SER 74 HA -0.01 0.30 0.85 -0.75 4.49 4.88 1sgkA1 SER 74 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.93 1sgkA1 SER 74 HB3 -0.02 0.04 -0.08 -0.04 3.93 3.82 1sgkA1 GLY 75 H 0.01 0.44 -0.27 -0.55 8.43 8.06 1sgkA1 GLY 75 HA2 0.01 -0.08 0.38 -0.51 4.01 3.82 1sgkA1 GLY 75 HA3 0.02 0.12 0.40 -0.51 4.01 4.04 1sgkA1 LYS 76 H 0.02 0.01 0.20 -0.55 8.42 8.10 1sgkA1 LYS 76 HA 0.01 0.18 0.55 -0.75 4.32 4.30 1sgkA1 LYS 76 HB2 0.04 -0.08 0.08 -0.04 1.87 1.87 1sgkA1 LYS 76 HB3 0.04 0.07 0.11 -0.04 1.79 1.97 1sgkA1 LYS 76 HG2 0.03 -0.07 0.11 -0.04 1.46 1.49 1sgkA1 LYS 76 HG3 0.03 0.00 0.07 -0.04 1.46 1.52 1sgkA1 LYS 76 HD2 0.03 0.06 0.07 -0.04 1.69 1.80 1sgkA1 LYS 76 HD3 0.01 0.08 -0.04 -0.04 1.68 1.69 1sgkA1 LYS 76 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 1sgkA1 LYS 76 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 1sgkA1 ALA 77 H 0.02 0.16 0.21 -0.55 8.40 8.24 1sgkA1 ALA 77 HA 0.04 0.27 0.59 -0.75 4.34 4.48 1sgkA1 ALA 77 HB3 -0.13 0.00 -0.04 -0.04 1.41 1.21 1sgkA1 GLY 78 H 0.15 0.71 0.28 -0.55 8.43 9.03 1sgkA1 GLY 78 HA2 0.11 -0.07 0.57 -0.51 4.01 4.11 1sgkA1 GLY 78 HA3 0.12 0.12 0.22 -0.51 4.01 3.95 1sgkA1 GLY 79 H 0.10 0.75 0.37 -0.55 8.43 9.10 1sgkA1 GLY 79 HA2 -0.78 -0.06 0.51 -0.51 4.01 3.17 1sgkA1 GLY 79 HA3 -0.24 0.07 0.60 -0.51 4.01 3.93 1sgkA1 VAL 80 H -0.31 0.68 0.48 -0.55 8.24 8.54 1sgkA1 VAL 80 HA 0.04 0.27 0.93 -0.75 4.13 4.61 1sgkA1 VAL 80 HB -0.14 -0.10 0.11 -0.04 2.12 1.95 1sgkA1 VAL 80 HG13 0.12 0.02 -0.10 -0.04 0.97 0.96 1sgkA1 VAL 80 HG23 0.09 0.02 -0.25 -0.04 0.95 0.76 1sgkA1 VAL 81 H 0.14 0.54 0.31 -0.55 8.24 8.67 1sgkA1 VAL 81 HA 0.04 0.04 1.02 -0.75 4.13 4.48 1sgkA1 VAL 81 HB 0.05 0.11 -0.12 -0.04 2.12 2.12 1sgkA1 VAL 81 HG13 0.04 -0.04 -0.25 -0.04 0.97 0.68 1sgkA1 VAL 81 HG23 0.18 0.03 -0.14 -0.04 0.95 0.98 1sgkA1 LYS 82 H 0.01 0.82 0.29 -0.55 8.42 8.99 1sgkA1 LYS 82 HA -0.22 0.26 1.10 -0.75 4.32 4.70 1sgkA1 LYS 82 HB2 -0.05 -0.08 -0.01 -0.04 1.87 1.68 1sgkA1 LYS 82 HB3 -0.07 0.01 0.11 -0.04 1.79 1.80 1sgkA1 LYS 82 HG2 -0.23 -0.01 -0.33 -0.04 1.46 0.85 1sgkA1 LYS 82 HG3 -0.56 0.15 0.01 -0.04 1.46 1.02 1sgkA1 LYS 82 HD2 -0.23 0.00 -0.10 -0.04 1.69 1.32 1sgkA1 LYS 82 HD3 -0.11 -0.05 -0.07 -0.04 1.68 1.41 1sgkA1 LYS 82 HE2 -0.04 -0.00 -0.07 -0.04 2.99 2.83 1sgkA1 LYS 82 HE3 -0.09 0.00 -0.12 -0.04 2.99 2.74 1sgkA1 VAL 83 H -0.19 0.46 0.23 -0.55 8.24 8.18 1sgkA1 VAL 83 HA -0.13 0.47 1.12 -0.75 4.13 4.84 1sgkA1 VAL 83 HB -0.19 0.06 -0.08 -0.04 2.12 1.87 1sgkA1 VAL 83 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.68 1sgkA1 VAL 83 HG23 -0.04 -0.02 -0.17 -0.04 0.95 0.68 1sgkA1 THR 84 H -0.16 0.57 0.33 -0.55 8.28 8.47 1sgkA1 THR 84 HA -0.24 0.32 0.97 -0.75 4.39 4.68 1sgkA1 THR 84 HB -0.08 -0.06 -0.02 -0.04 4.32 4.12 1sgkA1 THR 84 HG23 -0.03 0.02 -0.40 -0.04 1.22 0.77 1sgkA1 TYR 85 H 0.06 0.58 0.03 -0.55 8.29 8.41 1sgkA1 TYR 85 HA 0.00 0.20 0.69 -0.75 4.56 4.70 1sgkA1 TYR 85 HB2 0.14 0.00 0.07 -0.04 3.06 3.23 1sgkA1 TYR 85 HB3 0.07 0.08 -0.18 -0.04 2.98 2.91 1sgkA1 TYR 85 HD2 0.24 0.05 -0.18 -0.04 7.15 7.22 1sgkA1 TYR 85 HE2 0.09 0.05 -0.23 -0.04 6.85 6.72 1sgkA1 PRO 86 HA 0.06 -0.00 0.48 -0.51 4.44 4.46 1sgkA1 PRO 86 HB2 0.04 -0.02 0.04 -0.04 2.28 2.29 1sgkA1 PRO 86 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1sgkA1 PRO 86 HG2 0.07 -0.03 0.06 -0.04 2.03 2.09 1sgkA1 PRO 86 HG3 0.05 0.09 0.09 -0.04 2.03 2.21 1sgkA1 PRO 86 HD2 0.17 0.13 0.16 -0.04 3.68 4.10 1sgkA1 PRO 86 HD3 0.06 0.18 0.11 -0.04 3.65 3.96 1sgkA1 GLY 87 H 0.04 0.06 0.20 -0.55 8.43 8.19 1sgkA1 GLY 87 HA2 0.03 -0.00 0.38 -0.51 4.01 3.91 1sgkA1 GLY 87 HA3 0.03 0.10 0.46 -0.51 4.01 4.09 1sgkA1 LEU 88 H 0.01 0.12 0.24 -0.55 8.37 8.20 1sgkA1 LEU 88 HA 0.04 0.29 1.02 -0.75 4.35 4.95 1sgkA1 LEU 88 HB2 -0.00 -0.04 0.20 -0.04 1.64 1.76 1sgkA1 LEU 88 HB3 0.00 0.07 -0.08 -0.04 1.64 1.59 1sgkA1 LEU 88 HG 0.02 -0.08 -0.01 -0.04 1.64 1.52 1sgkA1 LEU 88 HD13 0.01 0.04 -0.07 -0.04 0.93 0.87 1sgkA1 LEU 88 HD23 0.04 -0.00 -0.23 -0.04 0.89 0.65 1sgkA1 THR 89 H 0.02 0.72 0.44 -0.55 8.28 8.90 1sgkA1 THR 89 HA -0.15 0.11 0.97 -0.75 4.39 4.57 1sgkA1 THR 89 HB 0.01 -0.03 0.07 -0.04 4.32 4.34 1sgkA1 THR 89 HG23 -0.25 0.00 -0.28 -0.04 1.22 0.65 1sgkA1 LYS 90 H -0.15 0.71 0.35 -0.55 8.42 8.78 1sgkA1 LYS 90 HA -0.16 0.18 1.00 -0.75 4.32 4.59 1sgkA1 LYS 90 HB2 -0.06 0.19 0.06 -0.04 1.87 2.02 1sgkA1 LYS 90 HB3 -0.07 -0.04 0.23 -0.04 1.79 1.88 1sgkA1 LYS 90 HG2 -0.02 0.29 -0.02 -0.04 1.46 1.67 1sgkA1 LYS 90 HG3 -0.08 -0.15 -0.38 -0.04 1.46 0.81 1sgkA1 LYS 90 HD2 -0.15 0.21 -0.20 -0.04 1.69 1.50 1sgkA1 LYS 90 HD3 -0.05 -0.03 -0.25 -0.04 1.68 1.31 1sgkA1 LYS 90 HE2 -0.06 -0.09 -0.20 -0.04 2.99 2.60 1sgkA1 LYS 90 HE3 -0.04 -0.06 -0.23 -0.04 2.99 2.62 1sgkA1 VAL 91 H -0.53 0.58 0.30 -0.55 8.24 8.03 1sgkA1 VAL 91 HA -0.35 0.20 0.84 -0.75 4.13 4.06 1sgkA1 VAL 91 HB -1.36 0.02 0.23 -0.04 2.12 0.97 1sgkA1 VAL 91 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 1sgkA1 VAL 91 HG23 -0.95 -0.01 -0.10 -0.04 0.95 -0.14 1sgkA1 LEU 92 H -0.12 0.60 0.25 -0.55 8.37 8.55 1sgkA1 LEU 92 HA -0.09 0.08 0.78 -0.75 4.35 4.36 1sgkA1 LEU 92 HB2 -0.03 0.05 -0.03 -0.04 1.64 1.59 1sgkA1 LEU 92 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.65 1sgkA1 LEU 92 HG -0.05 0.00 -0.21 -0.04 1.64 1.34 1sgkA1 LEU 92 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1sgkA1 LEU 92 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.63 1sgkA1 ALA 93 H -0.05 0.21 0.07 -0.55 8.40 8.09 1sgkA1 ALA 93 HA -0.01 0.11 0.75 -0.75 4.34 4.43 1sgkA1 ALA 93 HB3 0.02 0.07 -0.08 -0.04 1.41 1.37 1sgkA1 LEU 94 H 0.01 0.81 0.43 -0.55 8.37 9.07 1sgkA1 LEU 94 HA 0.02 0.18 1.02 -0.75 4.35 4.81 1sgkA1 LEU 94 HB2 0.04 0.04 0.15 -0.04 1.64 1.82 1sgkA1 LEU 94 HB3 0.06 0.00 0.17 -0.04 1.64 1.83 1sgkA1 LEU 94 HG 0.04 0.01 -0.05 -0.04 1.64 1.60 1sgkA1 LEU 94 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 1sgkA1 LEU 94 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 1sgkA1 LYS 95 H 0.02 0.70 0.24 -0.55 8.42 8.82 1sgkA1 LYS 95 HA 0.02 0.11 0.59 -0.75 4.32 4.28 1sgkA1 LYS 95 HB2 0.02 0.06 -0.16 -0.04 1.87 1.75 1sgkA1 LYS 95 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 1sgkA1 LYS 95 HG2 0.02 -0.04 -0.19 -0.04 1.46 1.20 1sgkA1 LYS 95 HG3 0.02 -0.05 -0.59 -0.04 1.46 0.80 1sgkA1 LYS 95 HD2 0.02 0.07 -0.41 -0.04 1.69 1.33 1sgkA1 LYS 95 HD3 0.02 -0.05 -0.12 -0.04 1.68 1.48 1sgkA1 LYS 95 HE2 0.02 -0.16 -0.10 -0.04 2.99 2.71 1sgkA1 LYS 95 HE3 0.02 0.27 -0.37 -0.04 2.99 2.86 1sgkA1 VAL 96 H 0.04 0.23 -0.06 -0.55 8.24 7.89 1sgkA1 VAL 96 HA 0.02 0.14 0.77 -0.75 4.13 4.31 1sgkA1 VAL 96 HB 0.04 0.06 -0.10 -0.04 2.12 2.09 1sgkA1 VAL 96 HG13 0.09 -0.11 -0.07 -0.04 0.97 0.82 1sgkA1 VAL 96 HG23 0.03 0.04 0.02 -0.04 0.95 1.01 1sgkA1 ASP 97 H 0.02 0.18 0.07 -0.55 8.40 8.12 1sgkA1 ASP 97 HA 0.02 0.27 0.83 -0.75 4.63 5.00 1sgkA1 ASP 97 HB2 -0.42 0.03 0.11 -0.04 2.71 2.39 1sgkA1 ASP 97 HB3 -0.14 0.07 -0.04 -0.04 2.70 2.55 1sgkA1 ASN 98 H 0.16 0.16 -0.26 -0.55 8.53 8.04 1sgkA1 ASN 98 HA 0.27 0.17 0.82 -0.75 4.76 5.26 1sgkA1 ASN 98 HB2 0.09 0.09 0.05 -0.04 2.88 3.07 1sgkA1 ASN 98 HB3 0.10 -0.01 0.15 -0.04 2.79 2.99 1sgkA1 ASN 98 HD21 0.07 0.04 0.01 -0.04 7.03 7.10 1sgkA1 ASN 98 HD22 0.07 0.08 0.01 -0.04 7.74 7.86 1sgkA1 ALA 99 H 0.47 0.24 0.10 -0.55 8.40 8.66 1sgkA1 ALA 99 HA -0.09 0.13 0.24 -0.75 4.34 3.87 1sgkA1 ALA 99 HB3 -0.48 0.03 0.03 -0.04 1.41 0.95 1sgkA1 GLU 100 H 0.06 0.08 -0.14 -0.55 8.60 8.06 1sgkA1 GLU 100 HA -0.02 0.15 0.44 -0.75 4.29 4.11 1sgkA1 GLU 100 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 1sgkA1 GLU 100 HB3 0.02 0.08 0.03 -0.04 1.99 2.07 1sgkA1 GLU 100 HG2 0.03 -0.10 0.04 -0.04 2.34 2.27 1sgkA1 GLU 100 HG3 0.03 0.06 0.02 -0.04 2.34 2.40 1sgkA1 THR 101 H 0.06 0.05 -0.27 -0.55 8.28 7.57 1sgkA1 THR 101 HA 0.03 0.08 0.34 -0.75 4.39 4.08 1sgkA1 THR 101 HB 0.06 0.07 0.11 -0.04 4.32 4.52 1sgkA1 THR 101 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1sgkA1 ILE 102 H 0.05 0.50 -0.11 -0.55 8.25 8.15 1sgkA1 ILE 102 HA 0.02 0.03 0.15 -0.75 4.18 3.62 1sgkA1 ILE 102 HB -0.04 0.01 -0.02 -0.04 1.89 1.79 1sgkA1 ILE 102 HG12 0.08 0.01 -0.04 -0.04 1.49 1.50 1sgkA1 ILE 102 HG13 0.12 0.19 -0.02 -0.04 1.21 1.46 1sgkA1 ILE 102 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1sgkA1 ILE 102 HD13 0.28 0.02 -0.20 -0.04 0.88 0.94 1sgkA1 LYS 103 H -0.04 0.46 -0.32 -0.55 8.42 7.97 1sgkA1 LYS 103 HA -0.01 0.01 0.37 -0.75 4.32 3.94 1sgkA1 LYS 103 HB2 -0.04 0.07 0.12 -0.04 1.87 1.97 1sgkA1 LYS 103 HB3 -0.03 -0.00 -0.20 -0.04 1.79 1.52 1sgkA1 LYS 103 HG2 -0.08 -0.05 -0.03 -0.04 1.46 1.25 1sgkA1 LYS 103 HG3 -0.14 -0.01 0.04 -0.04 1.46 1.31 1sgkA1 LYS 103 HD2 -0.07 0.20 0.05 -0.04 1.69 1.82 1sgkA1 LYS 103 HD3 -0.14 -0.11 0.03 -0.04 1.68 1.42 1sgkA1 LYS 103 HE2 -0.16 -0.16 -0.19 -0.04 2.99 2.44 1sgkA1 LYS 103 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.83 1sgkA1 LYS 104 H 0.00 0.56 -0.14 -0.55 8.42 8.29 1sgkA1 LYS 104 HA 0.01 0.00 0.46 -0.75 4.32 4.05 1sgkA1 LYS 104 HB2 0.01 -0.02 0.14 -0.04 1.87 1.95 1sgkA1 LYS 104 HB3 0.02 0.06 0.29 -0.04 1.79 2.12 1sgkA1 LYS 104 HG2 0.02 0.05 -0.14 -0.04 1.46 1.35 1sgkA1 LYS 104 HG3 0.01 -0.04 0.02 -0.04 1.46 1.42 1sgkA1 LYS 104 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 1sgkA1 LYS 104 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1sgkA1 LYS 104 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1sgkA1 LYS 104 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 1sgkA1 GLU 105 H 0.02 0.77 0.08 -0.55 8.60 8.92 1sgkA1 GLU 105 HA 0.02 0.07 0.25 -0.75 4.29 3.88 1sgkA1 GLU 105 HB2 0.02 -0.06 -0.11 -0.04 2.09 1.89 1sgkA1 GLU 105 HB3 0.02 0.34 -0.03 -0.04 1.99 2.28 1sgkA1 GLU 105 HG2 0.02 -0.01 0.03 -0.04 2.34 2.35 1sgkA1 GLU 105 HG3 0.02 -0.06 -0.11 -0.04 2.34 2.15 1sgkA1 LEU 106 H 0.02 0.46 -0.45 -0.55 8.37 7.85 1sgkA1 LEU 106 HA 0.08 0.06 0.74 -0.75 4.35 4.48 1sgkA1 LEU 106 HB2 0.01 0.20 0.04 -0.04 1.64 1.85 1sgkA1 LEU 106 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 1sgkA1 LEU 106 HG -0.07 -0.01 -0.05 -0.04 1.64 1.46 1sgkA1 LEU 106 HD13 -0.44 -0.02 -0.08 -0.04 0.93 0.34 1sgkA1 LEU 106 HD23 -0.10 0.00 0.01 -0.04 0.89 0.77 1sgkA1 GLY 107 H 0.05 0.44 -0.47 -0.55 8.43 7.90 1sgkA1 GLY 107 HA2 0.04 0.06 0.38 -0.51 4.01 3.98 1sgkA1 GLY 107 HA3 0.05 -0.06 0.36 -0.51 4.01 3.85 1sgkA1 LEU 108 H 0.04 0.68 0.10 -0.55 8.37 8.64 1sgkA1 LEU 108 HA 0.09 0.16 0.81 -0.75 4.35 4.65 1sgkA1 LEU 108 HB2 0.03 0.00 -0.04 -0.04 1.64 1.60 1sgkA1 LEU 108 HB3 0.07 -0.16 0.10 -0.04 1.64 1.60 1sgkA1 LEU 108 HG 0.12 0.04 -0.35 -0.04 1.64 1.41 1sgkA1 LEU 108 HD13 0.13 -0.04 -0.10 -0.04 0.93 0.88 1sgkA1 LEU 108 HD23 0.34 0.05 -0.13 -0.04 0.89 1.10 1sgkA1 SER 109 H 0.03 0.10 0.10 -0.55 8.46 8.14 1sgkA1 SER 109 HA 0.01 0.09 0.55 -0.75 4.49 4.39 1sgkA1 SER 109 HB2 0.01 0.09 0.12 -0.04 3.95 4.13 1sgkA1 SER 109 HB3 -0.00 0.02 0.16 -0.04 3.93 4.07 1sgkA1 LEU 110 H -0.00 0.18 0.19 -0.55 8.37 8.19 1sgkA1 LEU 110 HA -0.03 0.17 0.62 -0.75 4.35 4.36 1sgkA1 LEU 110 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 1sgkA1 LEU 110 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 1sgkA1 LEU 110 HG -0.00 0.11 -0.25 -0.04 1.64 1.46 1sgkA1 LEU 110 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 1sgkA1 LEU 110 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1sgkA1 THR 111 H -0.01 -0.08 -0.21 -0.55 8.28 7.42 1sgkA1 THR 111 HA -0.02 0.14 0.46 -0.75 4.39 4.22 1sgkA1 THR 111 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 1sgkA1 THR 111 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.17 1sgkA1 GLU 112 H -0.03 -0.04 -0.17 -0.55 8.60 7.82 1sgkA1 GLU 112 HA -0.04 0.20 0.61 -0.75 4.29 4.31 1sgkA1 GLU 112 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.98 1sgkA1 GLU 112 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.94 1sgkA1 GLU 112 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 1sgkA1 GLU 112 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.27 1sgkA1 PRO 113 HA -0.14 -0.00 0.46 -0.51 4.44 4.24 1sgkA1 PRO 113 HB2 -0.06 -0.08 0.11 -0.04 2.28 2.21 1sgkA1 PRO 113 HB3 -0.08 0.17 -0.28 -0.04 2.02 1.79 1sgkA1 PRO 113 HG2 -0.03 0.09 0.04 -0.04 2.03 2.08 1sgkA1 PRO 113 HG3 -0.06 0.03 -0.03 -0.04 2.03 1.94 1sgkA1 PRO 113 HD2 -0.04 0.06 0.18 -0.04 3.68 3.84 1sgkA1 PRO 113 HD3 -0.04 0.20 0.20 -0.04 3.65 3.98 1sgkA1 LEU 114 H -0.28 0.13 0.22 -0.55 8.37 7.89 1sgkA1 LEU 114 HA -0.24 0.06 0.35 -0.75 4.35 3.77 1sgkA1 LEU 114 HB2 -0.40 0.03 0.12 -0.04 1.64 1.36 1sgkA1 LEU 114 HB3 -0.68 0.08 0.16 -0.04 1.64 1.15 1sgkA1 LEU 114 HG -0.42 0.04 -0.38 -0.04 1.64 0.84 1sgkA1 LEU 114 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.58 1sgkA1 LEU 114 HD23 -0.81 0.01 -0.10 -0.04 0.89 -0.06 1sgkA1 MET 115 H -0.27 0.42 -0.09 -0.55 8.47 7.98 1sgkA1 MET 115 HA -0.20 0.04 0.47 -0.75 4.52 4.08 1sgkA1 MET 115 HB2 -0.05 0.02 -0.04 -0.04 2.15 2.04 1sgkA1 MET 115 HB3 -0.04 0.01 0.02 -0.04 2.03 1.98 1sgkA1 MET 115 HG2 -0.08 0.12 0.07 -0.04 2.63 2.69 1sgkA1 MET 115 HG3 0.08 0.12 -0.40 -0.04 2.56 2.31 1sgkA1 MET 115 HE3 -0.10 0.03 -0.22 -0.04 2.10 1.77 1sgkA1 GLU 116 H -0.11 0.42 -0.28 -0.55 8.60 8.08 1sgkA1 GLU 116 HA -0.02 0.04 0.58 -0.75 4.29 4.13 1sgkA1 GLU 116 HB2 -0.06 0.17 0.15 -0.04 2.09 2.31 1sgkA1 GLU 116 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 1sgkA1 GLU 116 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1sgkA1 GLU 116 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1sgkA1 GLN 117 H -0.15 0.40 -0.06 -0.55 8.47 8.11 1sgkA1 GLN 117 HA -0.07 -0.03 0.41 -0.75 4.36 3.92 1sgkA1 GLN 117 HB2 -0.21 0.16 0.11 -0.04 2.15 2.16 1sgkA1 GLN 117 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.93 1sgkA1 GLN 117 HG2 -0.03 -0.07 -0.00 -0.04 2.40 2.26 1sgkA1 GLN 117 HG3 -0.08 0.07 -0.16 -0.04 2.39 2.18 1sgkA1 GLN 117 HE21 -0.04 0.63 0.05 -0.04 6.97 7.56 1sgkA1 GLN 117 HE22 -0.08 0.04 -0.43 -0.04 7.69 7.18 1sgkA1 VAL 118 H -0.44 0.57 -0.17 -0.55 8.24 7.64 1sgkA1 VAL 118 HA -1.89 -0.01 0.26 -0.75 4.13 1.74 1sgkA1 VAL 118 HB -0.31 0.09 0.07 -0.04 2.12 1.93 1sgkA1 VAL 118 HG13 -0.18 -0.02 -0.13 -0.04 0.97 0.61 1sgkA1 VAL 118 HG23 -0.60 0.09 -0.02 -0.04 0.95 0.38 1sgkA1 GLY 119 H -0.15 0.31 -0.55 -0.55 8.43 7.49 1sgkA1 GLY 119 HA2 -0.02 0.08 0.62 -0.51 4.01 4.18 1sgkA1 GLY 119 HA3 -0.02 -0.11 0.35 -0.51 4.01 3.72 1sgkA1 THR 120 H -0.02 0.65 -0.14 -0.55 8.28 8.23 1sgkA1 THR 120 HA 0.03 0.10 0.65 -0.75 4.39 4.42 1sgkA1 THR 120 HB 0.05 -0.13 0.15 -0.04 4.32 4.35 1sgkA1 THR 120 HG23 0.00 0.05 0.08 -0.04 1.22 1.32 1sgkA1 GLU 121 H 0.04 0.16 0.21 -0.55 8.60 8.45 1sgkA1 GLU 121 HA 0.04 0.19 0.39 -0.75 4.29 4.16 1sgkA1 GLU 121 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 1sgkA1 GLU 121 HB3 0.02 0.06 0.16 -0.04 1.99 2.19 1sgkA1 GLU 121 HG2 0.02 -0.06 0.13 -0.04 2.34 2.38 1sgkA1 GLU 121 HG3 0.02 0.01 -0.10 -0.04 2.34 2.23 1sgkA1 GLU 122 H 0.05 0.06 -0.13 -0.55 8.60 8.04 1sgkA1 GLU 122 HA 0.00 0.13 0.44 -0.75 4.29 4.11 1sgkA1 GLU 122 HB2 0.03 -0.02 0.10 -0.04 2.09 2.15 1sgkA1 GLU 122 HB3 0.07 0.02 -0.00 -0.04 1.99 2.03 1sgkA1 GLU 122 HG2 -0.02 0.02 0.09 -0.04 2.34 2.38 1sgkA1 GLU 122 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1sgkA1 PHE 123 H 0.21 0.14 -0.28 -0.55 8.34 7.86 1sgkA1 PHE 123 HA 0.12 0.08 0.51 -0.75 4.62 4.57 1sgkA1 PHE 123 HB2 0.07 -0.07 0.02 -0.04 3.15 3.13 1sgkA1 PHE 123 HB3 0.05 0.25 0.08 -0.04 3.06 3.40 1sgkA1 PHE 123 HD2 0.11 0.05 -0.19 -0.04 7.28 7.21 1sgkA1 PHE 123 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.14 1sgkA1 PHE 123 HZ -0.36 0.01 -0.09 -0.04 7.32 6.84 1sgkA1 ILE 124 H 0.21 0.59 -0.07 -0.55 8.25 8.43 1sgkA1 ILE 124 HA 0.15 -0.01 0.31 -0.75 4.18 3.87 1sgkA1 ILE 124 HB 0.05 0.04 0.04 -0.04 1.89 1.98 1sgkA1 ILE 124 HG12 0.13 -0.11 0.06 -0.04 1.49 1.53 1sgkA1 ILE 124 HG13 0.14 0.31 -0.02 -0.04 1.21 1.59 1sgkA1 ILE 124 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 1sgkA1 ILE 124 HD13 0.02 0.01 0.03 -0.04 0.88 0.89 1sgkA1 LYS 125 H 0.00 0.13 -0.72 -0.55 8.42 7.28 1sgkA1 LYS 125 HA -0.05 0.02 0.42 -0.75 4.32 3.95 1sgkA1 LYS 125 HB2 -0.03 0.19 0.17 -0.04 1.87 2.16 1sgkA1 LYS 125 HB3 -0.07 0.18 0.20 -0.04 1.79 2.06 1sgkA1 LYS 125 HG2 -0.08 0.00 -0.08 -0.04 1.46 1.26 1sgkA1 LYS 125 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.36 1sgkA1 LYS 125 HD2 -0.06 0.02 0.00 -0.04 1.69 1.61 1sgkA1 LYS 125 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 1sgkA1 LYS 125 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1sgkA1 LYS 125 HE3 -0.02 0.05 -0.07 -0.04 2.99 2.90 1sgkA1 ARG 126 H -0.22 0.46 -0.01 -0.55 8.46 8.14 1sgkA1 ARG 126 HA -0.38 0.02 0.42 -0.75 4.34 3.65 1sgkA1 ARG 126 HB2 -0.73 0.02 0.26 -0.04 1.90 1.41 1sgkA1 ARG 126 HB3 -1.57 -0.01 -0.00 -0.04 1.80 0.17 1sgkA1 ARG 126 HG2 -0.34 -0.05 0.07 -0.04 1.67 1.30 1sgkA1 ARG 126 HG3 -0.24 0.08 0.12 -0.04 1.67 1.59 1sgkA1 ARG 126 HD2 -0.14 -0.05 0.02 -0.04 3.22 3.01 1sgkA1 ARG 126 HD3 -0.15 -0.04 0.02 -0.04 3.22 3.01 1sgkA1 PHE 127 H -0.34 0.59 0.00 -0.55 8.34 8.04 1sgkA1 PHE 127 HA -0.16 0.22 0.99 -0.75 4.62 4.92 1sgkA1 PHE 127 HB2 -0.36 0.02 -0.07 -0.04 3.15 2.70 1sgkA1 PHE 127 HB3 -0.18 -0.03 0.07 -0.04 3.06 2.88 1sgkA1 PHE 127 HD2 -0.97 0.05 -0.02 -0.04 7.28 6.30 1sgkA1 PHE 127 HE2 -0.37 -0.03 -0.01 -0.04 7.38 6.92 1sgkA1 PHE 127 HZ -0.13 0.20 0.02 -0.04 7.32 7.37 1sgkA1 GLY 128 H -0.05 0.33 -0.25 -0.55 8.43 7.91 1sgkA1 GLY 128 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 1sgkA1 GLY 128 HA3 -0.01 0.25 0.33 -0.51 4.01 4.07 1sgkA1 ASP 129 H -0.05 0.18 -0.48 -0.55 8.40 7.50 1sgkA1 ASP 129 HA -0.04 0.04 0.19 -0.75 4.63 4.07 1sgkA1 ASP 129 HB2 -0.01 0.08 -0.40 -0.04 2.71 2.34 1sgkA1 ASP 129 HB3 -0.01 -0.04 0.17 -0.04 2.70 2.79 1sgkA1 GLY 130 H -0.03 0.14 -0.33 -0.55 8.43 7.66 1sgkA1 GLY 130 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.68 1sgkA1 GLY 130 HA3 -0.02 0.07 0.56 -0.51 4.01 4.11 1sgkA1 ALA 131 H -0.03 0.30 -0.37 -0.55 8.40 7.77 1sgkA1 ALA 131 HA -0.02 0.02 0.53 -0.75 4.34 4.12 1sgkA1 ALA 131 HB3 -0.05 0.00 -0.15 -0.04 1.41 1.18 1sgkA1 SER 132 H -0.05 0.57 0.32 -0.55 8.46 8.76 1sgkA1 SER 132 HA -0.03 0.04 0.50 -0.75 4.49 4.24 1sgkA1 SER 132 HB2 -0.07 0.11 0.11 -0.04 3.95 4.06 1sgkA1 SER 132 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.91 1sgkA1 ARG 133 H -0.12 0.21 -0.00 -0.55 8.46 7.99 1sgkA1 ARG 133 HA -0.05 0.11 0.42 -0.75 4.34 4.07 1sgkA1 ARG 133 HB2 -0.13 -0.05 0.16 -0.04 1.90 1.85 1sgkA1 ARG 133 HB3 -0.16 0.13 -0.21 -0.04 1.80 1.52 1sgkA1 ARG 133 HG2 -0.49 -0.09 -0.22 -0.04 1.67 0.83 1sgkA1 ARG 133 HG3 -0.53 0.01 -0.22 -0.04 1.67 0.88 1sgkA1 ARG 133 HD2 -2.02 -0.00 -0.18 -0.04 3.22 0.97 1sgkA1 ARG 133 HD3 -0.35 0.05 -0.14 -0.04 3.22 2.74 1sgkA1 VAL 134 H -0.02 0.22 0.18 -0.55 8.24 8.07 1sgkA1 VAL 134 HA -0.06 0.31 1.05 -0.75 4.13 4.68 1sgkA1 VAL 134 HB 0.18 0.03 0.05 -0.04 2.12 2.34 1sgkA1 VAL 134 HG13 0.13 0.01 -0.11 -0.04 0.97 0.96 1sgkA1 VAL 134 HG23 0.17 -0.01 -0.18 -0.04 0.95 0.88 1sgkA1 VAL 135 H -0.11 0.70 0.33 -0.55 8.24 8.61 1sgkA1 VAL 135 HA 0.01 0.15 0.84 -0.75 4.13 4.37 1sgkA1 VAL 135 HB -0.21 -0.01 0.01 -0.04 2.12 1.86 1sgkA1 VAL 135 HG13 0.15 0.02 -0.25 -0.04 0.97 0.86 1sgkA1 VAL 135 HG23 0.19 -0.02 -0.28 -0.04 0.95 0.80 1sgkA1 LEU 136 H 0.01 0.43 0.24 -0.55 8.37 8.49 1sgkA1 LEU 136 HA 0.01 0.27 0.87 -0.75 4.35 4.75 1sgkA1 LEU 136 HB2 0.05 -0.05 0.12 -0.04 1.64 1.73 1sgkA1 LEU 136 HB3 0.08 0.04 0.03 -0.04 1.64 1.75 1sgkA1 LEU 136 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 1sgkA1 LEU 136 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 1sgkA1 LEU 136 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 1sgkA1 SER 137 H 0.01 0.59 0.39 -0.55 8.46 8.90 1sgkA1 SER 137 HA -0.02 0.37 1.09 -0.75 4.49 5.17 1sgkA1 SER 137 HB2 0.07 -0.01 -0.25 -0.04 3.95 3.72 1sgkA1 SER 137 HB3 -0.01 -0.07 -0.10 -0.04 3.93 3.71 1sgkA1 LEU 138 H -0.08 0.51 0.33 -0.55 8.37 8.58 1sgkA1 LEU 138 HA -0.02 0.23 0.85 -0.75 4.35 4.65 1sgkA1 LEU 138 HB2 -0.09 -0.03 -0.05 -0.04 1.64 1.44 1sgkA1 LEU 138 HB3 -0.08 0.16 -0.05 -0.04 1.64 1.63 1sgkA1 LEU 138 HG -0.04 0.01 -0.24 -0.04 1.64 1.34 1sgkA1 LEU 138 HD13 -0.27 -0.02 -0.11 -0.04 0.93 0.49 1sgkA1 LEU 138 HD23 -0.06 0.04 -0.17 -0.04 0.89 0.65 1sgkA1 PRO 139 HA 0.03 0.13 0.50 -0.51 4.44 4.59 1sgkA1 PRO 139 HB2 -0.00 -0.04 -0.04 -0.04 2.28 2.16 1sgkA1 PRO 139 HB3 0.03 0.09 0.06 -0.04 2.02 2.16 1sgkA1 PRO 139 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1sgkA1 PRO 139 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1sgkA1 PRO 139 HD2 -0.03 0.05 0.13 -0.04 3.68 3.79 1sgkA1 PRO 139 HD3 -0.01 0.25 0.18 -0.04 3.65 4.03 1sgkA1 PHE 140 H 0.17 0.67 0.20 -0.55 8.34 8.82 1sgkA1 PHE 140 HA -0.03 0.04 0.29 -0.75 4.62 4.16 1sgkA1 PHE 140 HB2 -0.02 -0.11 -0.65 -0.04 3.15 2.33 1sgkA1 PHE 140 HB3 -0.01 -0.06 -0.10 -0.04 3.06 2.85 1sgkA1 PHE 140 HD2 0.01 0.01 -0.21 -0.04 7.28 7.05 1sgkA1 PHE 140 HE2 0.10 0.02 -0.09 -0.04 7.38 7.38 1sgkA1 PHE 140 HZ 0.34 0.06 -0.09 -0.04 7.32 7.59 1sgkA1 ALA 141 H 0.12 0.28 -0.07 -0.55 8.40 8.18 1sgkA1 ALA 141 HA -0.08 0.09 0.31 -0.75 4.34 3.90 1sgkA1 ALA 141 HB3 -0.09 0.05 -0.10 -0.04 1.41 1.22 1sgkA1 GLU 142 H -0.02 0.15 0.12 -0.55 8.60 8.31 1sgkA1 GLU 142 HA 0.03 0.09 0.63 -0.75 4.29 4.27 1sgkA1 GLU 142 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1sgkA1 GLU 142 HB3 0.03 0.03 0.03 -0.04 1.99 2.03 1sgkA1 GLU 142 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1sgkA1 GLU 142 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1sgkA1 GLY 143 H 0.03 0.15 0.18 -0.55 8.43 8.25 1sgkA1 GLY 143 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.78 1sgkA1 GLY 143 HA3 -0.02 0.13 0.56 -0.51 4.01 4.18 1sgkA1 SER 144 H 0.04 0.25 -0.30 -0.55 8.46 7.91 1sgkA1 SER 144 HA 0.02 0.20 0.84 -0.75 4.49 4.80 1sgkA1 SER 144 HB2 0.14 0.12 -0.24 -0.04 3.95 3.92 1sgkA1 SER 144 HB3 0.16 0.05 -0.13 -0.04 3.93 3.97 1sgkA1 SER 145 H 0.01 0.15 0.15 -0.55 8.46 8.22 1sgkA1 SER 145 HA 0.04 0.25 0.95 -0.75 4.49 4.98 1sgkA1 SER 145 HB2 0.02 0.02 0.16 -0.04 3.95 4.11 1sgkA1 SER 145 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 1sgkA1 SER 146 H 0.03 -0.02 -0.01 -0.55 8.46 7.92 1sgkA1 SER 146 HA -0.03 0.15 0.55 -0.75 4.49 4.41 1sgkA1 SER 146 HB2 -0.31 0.02 0.04 -0.04 3.95 3.66 1sgkA1 SER 146 HB3 -0.27 -0.08 0.21 -0.04 3.93 3.75 1sgkA1 VAL 147 H -0.08 0.03 0.29 -0.55 8.24 7.93 1sgkA1 VAL 147 HA 0.01 0.24 1.06 -0.75 4.13 4.69 1sgkA1 VAL 147 HB -0.23 0.10 0.07 -0.04 2.12 2.03 1sgkA1 VAL 147 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 1sgkA1 VAL 147 HG23 -0.39 -0.03 -0.07 -0.04 0.95 0.42 1sgkA1 GLU 148 H -0.08 0.67 0.25 -0.55 8.60 8.90 1sgkA1 GLU 148 HA 0.06 0.18 0.99 -0.75 4.29 4.77 1sgkA1 GLU 148 HB2 0.25 -0.01 0.01 -0.04 2.09 2.30 1sgkA1 GLU 148 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1sgkA1 GLU 148 HG2 -0.04 0.02 -0.44 -0.04 2.34 1.83 1sgkA1 GLU 148 HG3 0.18 0.01 -0.00 -0.04 2.34 2.49 1sgkA1 TYR 149 H 0.06 0.81 0.34 -0.55 8.29 8.94 1sgkA1 TYR 149 HA 0.00 0.44 0.94 -0.75 4.56 5.19 1sgkA1 TYR 149 HB2 0.08 -0.11 -0.02 -0.04 3.06 2.97 1sgkA1 TYR 149 HB3 0.13 0.02 -0.13 -0.04 2.98 2.96 1sgkA1 TYR 149 HD2 0.09 0.02 -0.37 -0.04 7.15 6.85 1sgkA1 TYR 149 HE2 0.13 -0.01 -0.22 -0.04 6.85 6.71 1sgkA1 ILE 150 H -0.00 0.56 0.19 -0.55 8.25 8.46 1sgkA1 ILE 150 HA -0.63 0.21 0.83 -0.75 4.18 3.84 1sgkA1 ILE 150 HB -0.06 -0.11 0.09 -0.04 1.89 1.77 1sgkA1 ILE 150 HG12 -0.72 0.06 -0.25 -0.04 1.49 0.54 1sgkA1 ILE 150 HG13 -0.18 0.03 -0.33 -0.04 1.21 0.69 1sgkA1 ILE 150 HG23 -0.33 0.00 -0.20 -0.04 0.93 0.36 1sgkA1 ILE 150 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1sgkA1 ASN 151 H -0.21 0.95 0.20 -0.55 8.53 8.92 1sgkA1 ASN 151 HA 0.02 0.13 0.94 -0.75 4.76 5.10 1sgkA1 ASN 151 HB2 0.11 -0.03 0.04 -0.04 2.88 2.95 1sgkA1 ASN 151 HB3 0.16 0.02 -0.05 -0.04 2.79 2.88 1sgkA1 ASN 151 HD21 0.15 -0.05 -0.27 -0.04 7.03 6.82 1sgkA1 ASN 151 HD22 0.06 0.23 -0.24 -0.04 7.74 7.75 1sgkA1 ASN 152 H -0.00 0.23 0.18 -0.55 8.53 8.39 1sgkA1 ASN 152 HA -0.06 0.17 0.52 -0.75 4.76 4.64 1sgkA1 ASN 152 HB2 -0.05 0.15 0.13 -0.04 2.88 3.07 1sgkA1 ASN 152 HB3 0.02 -0.04 0.20 -0.04 2.79 2.92 1sgkA1 ASN 152 HD21 0.01 -0.01 0.17 -0.04 7.03 7.16 1sgkA1 ASN 152 HD22 -0.05 0.36 0.26 -0.04 7.74 8.26 1sgkA1 TRP 153 H 0.17 0.23 0.19 -0.55 7.97 8.01 1sgkA1 TRP 153 HA 0.06 0.11 0.31 -0.75 4.62 4.34 1sgkA1 TRP 153 HB2 0.03 -0.01 0.11 -0.04 3.23 3.32 1sgkA1 TRP 153 HB3 0.02 0.00 -0.05 -0.04 3.23 3.17 1sgkA1 TRP 153 HD1 0.06 0.03 -0.12 -0.04 7.22 7.15 1sgkA1 TRP 153 HE1 0.11 0.56 0.04 -0.04 10.20 10.86 1sgkA1 TRP 153 HE3 -0.01 -0.00 -0.16 -0.04 7.59 7.38 1sgkA1 TRP 153 HZ2 0.15 -0.07 -0.30 -0.04 7.44 7.17 1sgkA1 TRP 153 HZ3 -0.03 0.02 -0.31 -0.04 7.13 6.76 1sgkA1 TRP 153 HH2 0.24 -0.00 -0.08 -0.04 7.19 7.31 1sgkA1 GLU 154 H 0.19 0.07 -0.09 -0.55 8.60 8.22 1sgkA1 GLU 154 HA 0.11 0.13 0.47 -0.75 4.29 4.25 1sgkA1 GLU 154 HB2 0.08 -0.01 0.10 -0.04 2.09 2.22 1sgkA1 GLU 154 HB3 0.07 -0.03 0.11 -0.04 1.99 2.09 1sgkA1 GLU 154 HG2 0.04 -0.00 -0.00 -0.04 2.34 2.33 1sgkA1 GLU 154 HG3 0.05 0.06 -0.22 -0.04 2.34 2.19 1sgkA1 GLN 155 H 0.08 0.01 -0.17 -0.55 8.47 7.85 1sgkA1 GLN 155 HA 0.07 0.12 0.48 -0.75 4.36 4.27 1sgkA1 GLN 155 HB2 0.07 0.00 0.12 -0.04 2.15 2.30 1sgkA1 GLN 155 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1sgkA1 GLN 155 HG2 0.03 -0.13 0.14 -0.04 2.40 2.40 1sgkA1 GLN 155 HG3 -0.00 0.04 0.14 -0.04 2.39 2.52 1sgkA1 GLN 155 HE21 0.01 -0.06 0.06 -0.04 6.97 6.94 1sgkA1 GLN 155 HE22 0.02 0.45 0.23 -0.04 7.69 8.35 1sgkA1 ALA 156 H 0.12 0.49 -0.28 -0.55 8.40 8.18 1sgkA1 ALA 156 HA 0.14 0.00 0.29 -0.75 4.34 4.02 1sgkA1 ALA 156 HB3 -0.08 0.01 -0.05 -0.04 1.41 1.25 1sgkA1 LYS 157 H 0.09 0.26 -0.90 -0.55 8.42 7.31 1sgkA1 LYS 157 HA 0.01 0.24 0.53 -0.75 4.32 4.35 1sgkA1 LYS 157 HB2 0.05 0.19 0.14 -0.04 1.87 2.21 1sgkA1 LYS 157 HB3 0.03 -0.08 0.06 -0.04 1.79 1.75 1sgkA1 LYS 157 HG2 0.03 0.02 0.12 -0.04 1.46 1.58 1sgkA1 LYS 157 HG3 0.07 0.05 0.16 -0.04 1.46 1.70 1sgkA1 LYS 157 HD2 0.04 0.04 0.09 -0.04 1.69 1.82 1sgkA1 LYS 157 HD3 0.02 -0.04 0.05 -0.04 1.68 1.66 1sgkA1 LYS 157 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1sgkA1 LYS 157 HE3 0.05 -0.05 0.04 -0.04 2.99 2.99 1sgkA1 ALA 158 H 0.12 0.42 -0.28 -0.55 8.40 8.11 1sgkA1 ALA 158 HA 0.05 0.09 0.60 -0.75 4.34 4.32 1sgkA1 ALA 158 HB3 0.16 -0.02 0.08 -0.04 1.41 1.59 1sgkA1 LEU 159 H -0.05 0.26 -0.29 -0.55 8.37 7.74 1sgkA1 LEU 159 HA -0.18 0.26 0.38 -0.75 4.35 4.06 1sgkA1 LEU 159 HB2 -0.24 0.08 0.05 -0.04 1.64 1.48 1sgkA1 LEU 159 HB3 -0.26 -0.03 -0.14 -0.04 1.64 1.18 1sgkA1 LEU 159 HG -0.51 -0.06 -0.04 -0.04 1.64 0.99 1sgkA1 LEU 159 HD13 -0.32 -0.02 -0.12 -0.04 0.93 0.43 1sgkA1 LEU 159 HD23 -1.00 -0.01 -0.44 -0.04 0.89 -0.60 1sgkA1 SER 160 H -0.10 0.60 0.45 -0.55 8.46 8.87 1sgkA1 SER 160 HA -0.04 0.12 0.68 -0.75 4.49 4.49 1sgkA1 SER 160 HB2 -0.05 -0.08 -0.01 -0.04 3.95 3.77 1sgkA1 SER 160 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.94 1sgkA1 VAL 161 H -0.04 0.28 0.16 -0.55 8.24 8.08 1sgkA1 VAL 161 HA -0.06 0.25 1.02 -0.75 4.13 4.59 1sgkA1 VAL 161 HB -0.03 0.11 0.11 -0.04 2.12 2.27 1sgkA1 VAL 161 HG13 0.01 -0.03 -0.32 -0.04 0.97 0.58 1sgkA1 VAL 161 HG23 -0.09 0.05 -0.29 -0.04 0.95 0.58 1sgkA1 GLU 162 H -0.03 0.62 0.26 -0.55 8.60 8.91 1sgkA1 GLU 162 HA -0.01 0.12 0.72 -0.75 4.29 4.36 1sgkA1 GLU 162 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1sgkA1 GLU 162 HB3 -0.02 0.05 -0.12 -0.04 1.99 1.85 1sgkA1 GLU 162 HG2 -0.04 0.10 -0.01 -0.04 2.34 2.35 1sgkA1 GLU 162 HG3 -0.02 -0.03 -0.11 -0.04 2.34 2.14 1sgkA1 LEU 163 H -0.01 0.13 0.12 -0.55 8.37 8.07 1sgkA1 LEU 163 HA -0.01 0.03 0.57 -0.75 4.35 4.18 1sgkA1 LEU 163 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 1sgkA1 LEU 163 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 1sgkA1 LEU 163 HG -0.08 0.05 -0.54 -0.04 1.64 1.03 1sgkA1 LEU 163 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.68 1sgkA1 LEU 163 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.64 1sgkA1 GLU 164 H -0.04 0.53 0.42 -0.55 8.60 8.96 1sgkA1 GLU 164 HA 0.02 0.17 0.77 -0.75 4.29 4.49 1sgkA1 GLU 164 HB2 0.03 0.08 -0.24 -0.04 2.09 1.92 1sgkA1 GLU 164 HB3 -0.03 -0.04 -0.04 -0.04 1.99 1.84 1sgkA1 GLU 164 HG2 0.19 0.02 -0.19 -0.04 2.34 2.32 1sgkA1 GLU 164 HG3 0.36 -0.05 -0.18 -0.04 2.34 2.43 1sgkA1 ILE 165 H -0.23 0.39 0.35 -0.55 8.25 8.21 1sgkA1 ILE 165 HA -0.25 0.20 0.75 -0.75 4.18 4.13 1sgkA1 ILE 165 HB -0.48 0.13 -0.20 -0.04 1.89 1.30 1sgkA1 ILE 165 HG12 -0.85 -0.12 -0.36 -0.04 1.49 0.12 1sgkA1 ILE 165 HG13 -0.31 0.02 -0.03 -0.04 1.21 0.85 1sgkA1 ILE 165 HG23 -1.13 -0.03 -0.03 -0.04 0.93 -0.31 1sgkA1 ILE 165 HD13 -0.28 0.02 -0.07 -0.04 0.88 0.51 1sgkA1 ASN 166 H -0.25 0.33 0.06 -0.55 8.53 8.13 1sgkA1 ASN 166 HA -0.29 0.16 0.96 -0.75 4.76 4.83 1sgkA1 ASN 166 HB2 -0.11 0.06 0.01 -0.04 2.88 2.81 1sgkA1 ASN 166 HB3 -0.09 0.02 0.20 -0.04 2.79 2.88 1sgkA1 ASN 166 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 1sgkA1 ASN 166 HD22 -0.04 0.07 -0.05 -0.04 7.74 7.67 1sgkA1 PHE 167 H -0.53 0.46 0.20 -0.55 8.34 7.92 1sgkA1 PHE 167 HA -0.06 0.05 0.42 -0.75 4.62 4.28 1sgkA1 PHE 167 HB2 -0.04 0.30 -0.02 -0.04 3.15 3.35 1sgkA1 PHE 167 HB3 -0.04 -0.13 -0.05 -0.04 3.06 2.80 1sgkA1 PHE 167 HD2 -0.08 -0.01 -0.47 -0.04 7.28 6.68 1sgkA1 PHE 167 HE2 -0.27 0.08 -0.12 -0.04 7.38 7.04 1sgkA1 PHE 167 HZ -0.15 0.03 -0.08 -0.04 7.32 7.08 1sgkA1 GLU 168 H 0.09 0.37 0.10 -0.55 8.60 8.61 1sgkA1 GLU 168 HA 0.07 0.07 0.47 -0.75 4.29 4.13 1sgkA1 GLU 168 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 1sgkA1 GLU 168 HB3 0.03 0.02 0.08 -0.04 1.99 2.07 1sgkA1 GLU 168 HG2 0.07 0.02 0.15 -0.04 2.34 2.55 1sgkA1 GLU 168 HG3 0.08 0.14 0.29 -0.04 2.34 2.81 1sgkA1 THR 169 H -0.01 0.09 -0.45 -0.55 8.28 7.36 1sgkA1 THR 169 HA 0.01 0.05 0.31 -0.75 4.39 4.00 1sgkA1 THR 169 HB -0.03 0.23 0.11 -0.04 4.32 4.59 1sgkA1 THR 169 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 1sgkA1 ARG 170 H 0.04 0.39 -0.37 -0.55 8.46 7.97 1sgkA1 ARG 170 HA 0.03 0.06 0.46 -0.75 4.34 4.13 1sgkA1 ARG 170 HB2 0.09 0.23 0.23 -0.04 1.90 2.42 1sgkA1 ARG 170 HB3 0.08 -0.14 -0.04 -0.04 1.80 1.66 1sgkA1 ARG 170 HG2 0.10 -0.06 0.04 -0.04 1.67 1.71 1sgkA1 ARG 170 HG3 0.06 0.00 0.07 -0.04 1.67 1.76 1sgkA1 ARG 170 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 1sgkA1 ARG 170 HD3 0.02 0.03 0.02 -0.04 3.22 3.24 1sgkA1 GLY 171 H 0.04 0.41 -0.25 -0.55 8.43 8.08 1sgkA1 GLY 171 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 1sgkA1 GLY 171 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 1sgkA1 LYS 172 H 0.05 0.07 -0.09 -0.55 8.42 7.89 1sgkA1 LYS 172 HA 0.05 0.17 0.79 -0.75 4.32 4.57 1sgkA1 LYS 172 HB2 0.05 -0.13 -0.01 -0.04 1.87 1.75 1sgkA1 LYS 172 HB3 0.06 -0.08 0.05 -0.04 1.79 1.79 1sgkA1 LYS 172 HG2 0.06 0.25 -0.30 -0.04 1.46 1.43 1sgkA1 LYS 172 HG3 0.08 -0.04 -0.10 -0.04 1.46 1.35 1sgkA1 LYS 172 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.70 1sgkA1 LYS 172 HD3 0.07 0.07 -0.04 -0.04 1.68 1.74 1sgkA1 LYS 172 HE2 0.11 0.07 -0.09 -0.04 2.99 3.04 1sgkA1 LYS 172 HE3 0.10 -0.10 -0.24 -0.04 2.99 2.71 1sgkA1 ARG 173 H 0.05 0.05 0.11 -0.55 8.46 8.12 1sgkA1 ARG 173 HA 0.03 0.15 0.55 -0.75 4.34 4.32 1sgkA1 ARG 173 HB2 0.04 -0.05 0.08 -0.04 1.90 1.93 1sgkA1 ARG 173 HB3 0.03 -0.00 0.11 -0.04 1.80 1.89 1sgkA1 ARG 173 HG2 0.05 0.03 0.05 -0.04 1.67 1.75 1sgkA1 ARG 173 HG3 0.04 0.06 0.00 -0.04 1.67 1.73 1sgkA1 ARG 173 HD2 0.04 0.07 0.03 -0.04 3.22 3.32 1sgkA1 ARG 173 HD3 0.05 -0.09 0.08 -0.04 3.22 3.22 1sgkA1 GLY 174 H 0.01 0.12 0.14 -0.55 8.43 8.15 1sgkA1 GLY 174 HA2 -0.02 0.12 0.34 -0.51 4.01 3.94 1sgkA1 GLY 174 HA3 -0.05 -0.02 0.33 -0.51 4.01 3.75 1sgkA1 GLN 175 H -0.06 0.15 0.10 -0.55 8.47 8.12 1sgkA1 GLN 175 HA -0.06 0.15 0.82 -0.75 4.36 4.51 1sgkA1 GLN 175 HB2 0.09 0.03 0.10 -0.04 2.15 2.33 1sgkA1 GLN 175 HB3 -0.09 -0.08 0.19 -0.04 2.02 2.00 1sgkA1 GLN 175 HG2 -0.06 0.03 -0.04 -0.04 2.40 2.29 1sgkA1 GLN 175 HG3 -0.02 -0.05 -0.20 -0.04 2.39 2.08 1sgkA1 GLN 175 HE21 -0.01 0.27 -0.07 -0.04 6.97 7.12 1sgkA1 GLN 175 HE22 -0.02 0.45 -0.20 -0.04 7.69 7.88 1sgkA1 ASP 176 H -0.02 0.58 -0.21 -0.55 8.40 8.20 1sgkA1 ASP 176 HA -0.02 0.06 0.33 -0.75 4.63 4.24 1sgkA1 ASP 176 HB2 0.04 0.12 0.02 -0.04 2.71 2.85 1sgkA1 ASP 176 HB3 0.10 -0.04 -0.08 -0.04 2.70 2.65 1sgkA1 ALA 177 H 0.02 0.20 -0.19 -0.55 8.40 7.88 1sgkA1 ALA 177 HA 0.10 0.09 0.41 -0.75 4.34 4.19 1sgkA1 ALA 177 HB3 0.14 0.01 0.05 -0.04 1.41 1.56 1sgkA1 MET 178 H -0.28 0.12 -0.29 -0.55 8.47 7.47 1sgkA1 MET 178 HA -1.01 0.04 0.37 -0.75 4.52 3.16 1sgkA1 MET 178 HB2 -0.80 -0.07 0.05 -0.04 2.15 1.28 1sgkA1 MET 178 HB3 -0.57 0.12 0.12 -0.04 2.03 1.66 1sgkA1 MET 178 HG2 -0.65 0.02 -0.30 -0.04 2.63 1.66 1sgkA1 MET 178 HG3 -0.76 -0.03 -0.09 -0.04 2.56 1.64 1sgkA1 MET 178 HE3 -0.81 0.01 -0.05 -0.04 2.10 1.21 1sgkA1 TYR 179 H -0.15 0.47 -0.02 -0.55 8.29 8.04 1sgkA1 TYR 179 HA -0.04 0.07 0.45 -0.75 4.56 4.29 1sgkA1 TYR 179 HB2 -0.11 0.03 0.09 -0.04 3.06 3.02 1sgkA1 TYR 179 HB3 -0.02 0.02 0.01 -0.04 2.98 2.96 1sgkA1 TYR 179 HD2 -0.12 0.03 0.00 -0.04 7.15 7.02 1sgkA1 TYR 179 HE2 -0.11 0.03 -0.03 -0.04 6.85 6.71 1sgkA1 GLU 180 H 0.12 0.42 -0.31 -0.55 8.60 8.28 1sgkA1 GLU 180 HA 0.16 0.06 0.46 -0.75 4.29 4.22 1sgkA1 GLU 180 HB2 0.17 -0.03 0.12 -0.04 2.09 2.31 1sgkA1 GLU 180 HB3 0.15 0.07 0.17 -0.04 1.99 2.34 1sgkA1 GLU 180 HG2 0.14 0.04 -0.21 -0.04 2.34 2.27 1sgkA1 GLU 180 HG3 0.12 0.00 0.01 -0.04 2.34 2.44 1sgkA1 TYR 181 H 0.22 0.43 -0.16 -0.55 8.29 8.24 1sgkA1 TYR 181 HA 0.13 0.04 0.41 -0.75 4.56 4.39 1sgkA1 TYR 181 HB2 0.28 0.00 0.12 -0.04 3.06 3.42 1sgkA1 TYR 181 HB3 0.15 0.16 0.21 -0.04 2.98 3.46 1sgkA1 TYR 181 HD2 0.23 0.03 -0.05 -0.04 7.15 7.32 1sgkA1 TYR 181 HE2 0.02 0.06 -0.12 -0.04 6.85 6.77 1sgkA1 MET 182 H 0.10 0.56 -0.09 -0.55 8.47 8.49 1sgkA1 MET 182 HA -0.18 -0.05 0.38 -0.75 4.52 3.92 1sgkA1 MET 182 HB2 0.01 0.06 0.13 -0.04 2.15 2.30 1sgkA1 MET 182 HB3 -0.04 0.01 0.03 -0.04 2.03 1.99 1sgkA1 MET 182 HG2 0.04 -0.01 0.05 -0.04 2.63 2.67 1sgkA1 MET 182 HG3 0.01 0.07 0.01 -0.04 2.56 2.61 1sgkA1 MET 182 HE3 -0.10 -0.02 -0.02 -0.04 2.10 1.91 1sgkA1 ALA 183 H 0.01 0.38 -0.42 -0.55 8.40 7.82 1sgkA1 ALA 183 HA -0.07 0.03 0.40 -0.75 4.34 3.94 1sgkA1 ALA 183 HB3 0.05 0.04 0.15 -0.04 1.41 1.61 1sgkA1 GLN 184 H -0.20 0.41 -0.52 -0.55 8.47 7.61 1sgkA1 GLN 184 HA -0.10 0.12 0.36 -0.75 4.36 3.98 1sgkA1 GLN 184 HB2 -0.23 0.28 0.11 -0.04 2.15 2.26 1sgkA1 GLN 184 HB3 -0.05 -0.11 0.03 -0.04 2.02 1.85 1sgkA1 GLN 184 HG2 0.02 -0.03 0.04 -0.04 2.40 2.38 1sgkA1 GLN 184 HG3 0.05 0.13 0.11 -0.04 2.39 2.64 1sgkA1 GLN 184 HE21 0.21 -0.05 -0.01 -0.04 6.97 7.07 1sgkA1 GLN 184 HE22 0.15 -0.00 -0.03 -0.04 7.69 7.76 1sgkA1 ALA 185 H -0.64 0.44 -0.48 -0.55 8.40 7.17 1sgkA1 ALA 185 HA -0.46 -0.04 0.49 -0.75 4.34 3.58 1sgkA1 ALA 185 HB3 -0.57 -0.01 0.08 -0.04 1.41 0.86 1sgkA1 CYS 186 H -0.17 0.36 -0.27 -0.55 8.50 7.87 1sgkA1 CYS 186 HA -0.08 0.16 0.82 -0.75 4.58 4.73 1sgkA1 CYS 186 HB2 -0.06 -0.02 0.06 -0.04 2.97 2.90 1sgkA1 CYS 186 HB3 -0.08 0.08 0.00 -0.04 2.97 2.94 1sgkA1 ALA 187 H -0.08 0.28 -0.59 -0.55 8.40 7.46 1sgkA1 ALA 187 HA -0.04 0.03 0.15 -0.75 4.34 3.73 1sgkA1 ALA 187 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 1sgkA1 SER 200 HA -0.05 -0.06 0.18 -0.75 4.49 3.80 1sgkA1 SER 200 HB2 -0.05 -0.17 0.16 -0.04 3.95 3.85 1sgkA1 SER 200 HB3 -0.05 -0.03 0.09 -0.04 3.93 3.90 1sgkA1 CYS 201 H -0.05 0.04 0.05 -0.55 8.50 8.00 1sgkA1 CYS 201 HA -0.04 -0.03 0.41 -0.75 4.58 4.16 1sgkA1 CYS 201 HB2 -0.05 0.07 -0.50 -0.04 2.97 2.45 1sgkA1 CYS 201 HB3 -0.04 0.17 1.81 -0.04 2.97 4.87 1sgkA1 ILE 202 H -0.03 0.18 0.06 -0.55 8.25 7.91 1sgkA1 ILE 202 HA -0.09 0.16 0.74 -0.75 4.18 4.24 1sgkA1 ILE 202 HB -0.04 0.01 0.14 -0.04 1.89 1.95 1sgkA1 ILE 202 HG12 -0.19 0.06 -0.08 -0.04 1.49 1.24 1sgkA1 ILE 202 HG13 -0.10 -0.04 -0.13 -0.04 1.21 0.90 1sgkA1 ILE 202 HG23 -0.33 -0.03 -0.12 -0.04 0.93 0.41 1sgkA1 ILE 202 HD13 -0.25 0.01 -0.01 -0.04 0.88 0.59 1sgkA1 ASN 203 H -0.05 0.33 -0.08 -0.55 8.53 8.18 1sgkA1 ASN 203 HA 0.04 0.16 0.80 -0.75 4.76 5.01 1sgkA1 ASN 203 HB2 -0.02 -0.07 0.14 -0.04 2.88 2.89 1sgkA1 ASN 203 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1sgkA1 ASN 203 HD21 -0.04 0.25 -0.18 -0.04 7.03 7.02 1sgkA1 ASN 203 HD22 -0.01 -0.13 -0.16 -0.04 7.74 7.41 1sgkA1 LEU 204 H 0.06 0.20 -0.13 -0.55 8.37 7.95 1sgkA1 LEU 204 HA -0.17 0.17 0.80 -0.75 4.35 4.40 1sgkA1 LEU 204 HB2 -0.21 0.07 -0.08 -0.04 1.64 1.39 1sgkA1 LEU 204 HB3 -0.85 -0.09 -0.21 -0.04 1.64 0.45 1sgkA1 LEU 204 HG -0.43 -0.12 -0.25 -0.04 1.64 0.80 1sgkA1 LEU 204 HD13 -0.16 0.01 -0.32 -0.04 0.93 0.42 1sgkA1 LEU 204 HD23 -0.20 0.03 -0.19 -0.04 0.89 0.48 1sgkA1 ASP 205 H -0.22 0.16 0.06 -0.55 8.40 7.85 1sgkA1 ASP 205 HA 0.02 0.23 0.84 -0.75 4.63 4.96 1sgkA1 ASP 205 HB2 -0.04 0.18 0.07 -0.04 2.71 2.88 1sgkA1 ASP 205 HB3 -0.08 -0.08 0.25 -0.04 2.70 2.74 1sgkA1 TRP 206 H 0.27 0.36 -0.03 -0.55 7.97 8.02 1sgkA1 TRP 206 HA -0.03 0.08 0.52 -0.75 4.62 4.44 1sgkA1 TRP 206 HB2 0.00 0.03 0.03 -0.04 3.23 3.26 1sgkA1 TRP 206 HB3 -0.03 0.02 -0.00 -0.04 3.23 3.18 1sgkA1 TRP 206 HD1 0.03 0.11 -0.09 -0.04 7.22 7.24 1sgkA1 TRP 206 HE1 0.07 0.09 -0.11 -0.04 10.20 10.21 1sgkA1 TRP 206 HE3 -0.11 -0.07 -0.05 -0.04 7.59 7.31 1sgkA1 TRP 206 HZ2 0.08 0.08 -0.18 -0.04 7.44 7.37 1sgkA1 TRP 206 HZ3 -0.39 0.02 -0.07 -0.04 7.13 6.64 1sgkA1 TRP 206 HH2 -0.36 0.06 -0.06 -0.04 7.19 6.79 1sgkA1 ASP 207 H 0.12 0.12 -0.21 -0.55 8.40 7.89 1sgkA1 ASP 207 HA 0.09 0.12 0.47 -0.75 4.63 4.56 1sgkA1 ASP 207 HB2 0.05 -0.04 0.12 -0.04 2.71 2.80 1sgkA1 ASP 207 HB3 0.04 0.08 0.01 -0.04 2.70 2.79 1sgkA1 VAL 208 H -0.00 0.09 -0.20 -0.55 8.24 7.59 1sgkA1 VAL 208 HA -0.01 0.08 0.31 -0.75 4.13 3.76 1sgkA1 VAL 208 HB -0.08 0.11 0.17 -0.04 2.12 2.28 1sgkA1 VAL 208 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.75 1sgkA1 VAL 208 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 1sgkA1 ILE 209 H -0.12 0.44 -0.06 -0.55 8.25 7.97 1sgkA1 ILE 209 HA -0.13 0.04 0.39 -0.75 4.18 3.72 1sgkA1 ILE 209 HB -0.18 0.01 0.06 -0.04 1.89 1.74 1sgkA1 ILE 209 HG12 -0.37 0.03 0.13 -0.04 1.49 1.24 1sgkA1 ILE 209 HG13 -0.43 0.12 0.08 -0.04 1.21 0.95 1sgkA1 ILE 209 HG23 -0.22 0.01 -0.17 -0.04 0.93 0.52 1sgkA1 ILE 209 HD13 -1.36 -0.00 -0.15 -0.04 0.88 -0.67 1sgkA1 ARG 210 H 0.07 0.50 -0.41 -0.55 8.46 8.07 1sgkA1 ARG 210 HA 0.07 0.02 0.48 -0.75 4.34 4.15 1sgkA1 ARG 210 HB2 0.08 0.16 0.26 -0.04 1.90 2.36 1sgkA1 ARG 210 HB3 0.06 -0.05 0.03 -0.04 1.80 1.80 1sgkA1 ARG 210 HG2 0.08 -0.04 0.02 -0.04 1.67 1.69 1sgkA1 ARG 210 HG3 0.21 0.03 0.06 -0.04 1.67 1.93 1sgkA1 ARG 210 HD2 0.12 -0.02 -0.08 -0.04 3.22 3.20 1sgkA1 ARG 210 HD3 0.07 -0.03 0.01 -0.04 3.22 3.23 1sgkA1 ASP 211 H 0.02 0.50 -0.05 -0.55 8.40 8.32 1sgkA1 ASP 211 HA 0.02 0.04 0.48 -0.75 4.63 4.41 1sgkA1 ASP 211 HB2 -0.00 0.04 0.17 -0.04 2.71 2.87 1sgkA1 ASP 211 HB3 0.01 -0.03 0.06 -0.04 2.70 2.69 1sgkA1 LYS 212 H -0.02 0.67 0.04 -0.55 8.42 8.55 1sgkA1 LYS 212 HA -0.02 0.03 0.41 -0.75 4.32 3.99 1sgkA1 LYS 212 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 1sgkA1 LYS 212 HB3 -0.04 -0.00 0.00 -0.04 1.79 1.71 1sgkA1 LYS 212 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 1sgkA1 LYS 212 HG3 -0.04 0.13 0.03 -0.04 1.46 1.53 1sgkA1 LYS 212 HD2 -0.07 -0.05 -0.21 -0.04 1.69 1.32 1sgkA1 LYS 212 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 1sgkA1 LYS 212 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.95 1sgkA1 LYS 212 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1sgkA1 THR 213 H -0.02 0.46 -0.27 -0.55 8.28 7.91 1sgkA1 THR 213 HA -0.01 0.07 0.41 -0.75 4.39 4.10 1sgkA1 THR 213 HB 0.01 0.12 0.18 -0.04 4.32 4.60 1sgkA1 THR 213 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 1sgkA1 LYS 214 H 0.01 0.45 -0.09 -0.55 8.42 8.24 1sgkA1 LYS 214 HA 0.03 0.04 0.43 -0.75 4.32 4.06 1sgkA1 LYS 214 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 1sgkA1 LYS 214 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 1sgkA1 LYS 214 HG2 0.03 -0.00 0.04 -0.04 1.46 1.49 1sgkA1 LYS 214 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.37 1sgkA1 LYS 214 HD2 0.03 -0.10 0.19 -0.04 1.69 1.77 1sgkA1 LYS 214 HD3 0.04 0.09 0.09 -0.04 1.68 1.86 1sgkA1 LYS 214 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1sgkA1 LYS 214 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1sgkA1 THR 215 H 0.00 0.51 -0.14 -0.55 8.28 8.11 1sgkA1 THR 215 HA 0.01 -0.00 0.38 -0.75 4.39 4.02 1sgkA1 THR 215 HB -0.00 0.13 0.18 -0.04 4.32 4.59 1sgkA1 THR 215 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 1sgkA1 LYS 216 H -0.01 0.61 -0.22 -0.55 8.42 8.25 1sgkA1 LYS 216 HA -0.05 -0.03 0.38 -0.75 4.32 3.87 1sgkA1 LYS 216 HB2 -0.03 0.13 0.13 -0.04 1.87 2.06 1sgkA1 LYS 216 HB3 -0.07 -0.06 -0.03 -0.04 1.79 1.59 1sgkA1 LYS 216 HG2 -0.03 -0.07 -0.01 -0.04 1.46 1.32 1sgkA1 LYS 216 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1sgkA1 LYS 216 HD2 -0.03 0.03 -0.33 -0.04 1.69 1.31 1sgkA1 LYS 216 HD3 -0.04 -0.02 -0.16 -0.04 1.68 1.42 1sgkA1 LYS 216 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.87 1sgkA1 LYS 216 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.81 1sgkA1 ILE 217 H -0.00 0.58 -0.08 -0.55 8.25 8.20 1sgkA1 ILE 217 HA -0.00 0.03 0.41 -0.75 4.18 3.86 1sgkA1 ILE 217 HB 0.03 0.05 0.24 -0.04 1.89 2.16 1sgkA1 ILE 217 HG12 0.06 -0.00 0.06 -0.04 1.49 1.57 1sgkA1 ILE 217 HG13 0.03 0.10 0.08 -0.04 1.21 1.38 1sgkA1 ILE 217 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1sgkA1 ILE 217 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.83 1sgkA1 GLU 218 H 0.01 0.69 -0.02 -0.55 8.60 8.73 1sgkA1 GLU 218 HA 0.02 -0.01 0.35 -0.75 4.29 3.89 1sgkA1 GLU 218 HB2 0.01 0.09 0.18 -0.04 2.09 2.33 1sgkA1 GLU 218 HB3 0.02 -0.05 0.07 -0.04 1.99 1.98 1sgkA1 GLU 218 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 1sgkA1 GLU 218 HG3 0.02 0.16 0.13 -0.04 2.34 2.60 1sgkA1 SER 219 H -0.01 0.58 -0.12 -0.55 8.46 8.36 1sgkA1 SER 219 HA 0.04 0.00 0.32 -0.75 4.49 4.10 1sgkA1 SER 219 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1sgkA1 SER 219 HB3 -0.05 0.03 0.14 -0.04 3.93 4.01 1sgkA1 LEU 220 H -0.15 0.71 -0.13 -0.55 8.37 8.25 1sgkA1 LEU 220 HA -0.44 -0.06 0.34 -0.75 4.35 3.44 1sgkA1 LEU 220 HB2 -0.11 0.26 0.21 -0.04 1.64 1.95 1sgkA1 LEU 220 HB3 -0.05 -0.05 -0.09 -0.04 1.64 1.40 1sgkA1 LEU 220 HG -0.17 -0.05 -0.01 -0.04 1.64 1.37 1sgkA1 LEU 220 HD13 -0.67 -0.02 0.01 -0.04 0.93 0.22 1sgkA1 LEU 220 HD23 -0.10 0.03 -0.18 -0.04 0.89 0.60 1sgkA1 LYS 221 H 0.01 0.44 -0.33 -0.55 8.42 7.98 1sgkA1 LYS 221 HA 0.08 -0.01 0.47 -0.75 4.32 4.11 1sgkA1 LYS 221 HB2 0.04 0.18 0.13 -0.04 1.87 2.18 1sgkA1 LYS 221 HB3 0.06 -0.09 0.04 -0.04 1.79 1.75 1sgkA1 LYS 221 HG2 0.07 -0.07 0.01 -0.04 1.46 1.42 1sgkA1 LYS 221 HG3 0.04 0.36 0.08 -0.04 1.46 1.90 1sgkA1 LYS 221 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 1sgkA1 LYS 221 HD3 0.05 -0.06 -0.01 -0.04 1.68 1.61 1sgkA1 LYS 221 HE2 0.05 0.02 -0.11 -0.04 2.99 2.91 1sgkA1 LYS 221 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.90 1sgkA1 GLU 222 H 0.06 0.43 -0.19 -0.55 8.60 8.34 1sgkA1 GLU 222 HA 0.06 0.03 0.59 -0.75 4.29 4.21 1sgkA1 GLU 222 HB2 0.07 0.03 0.27 -0.04 2.09 2.42 1sgkA1 GLU 222 HB3 0.05 -0.09 0.15 -0.04 1.99 2.07 1sgkA1 GLU 222 HG2 0.04 0.43 0.09 -0.04 2.34 2.87 1sgkA1 GLU 222 HG3 0.04 -0.09 0.01 -0.04 2.34 2.25 1sgkA1 HIS 223 H 0.14 0.39 -0.46 -0.55 8.41 7.93 1sgkA1 HIS 223 HA 0.06 0.09 0.83 -0.75 4.63 4.86 1sgkA1 HIS 223 HB2 0.18 0.15 -0.13 -0.04 3.26 3.43 1sgkA1 HIS 223 HB3 0.06 0.22 0.15 -0.04 3.20 3.59 1sgkA1 HIS 223 HD2 0.01 -0.25 -0.03 -0.04 6.97 6.66 1sgkA1 HIS 223 HE1 -0.10 0.02 0.00 -0.04 7.75 7.63 1sgkA1 GLY 224 H -0.13 0.19 0.04 -0.55 8.43 7.98 1sgkA1 GLY 224 HA2 -0.04 0.05 0.30 -0.51 4.01 3.80 1sgkA1 GLY 224 HA3 -0.14 0.08 0.35 -0.51 4.01 3.79 1sgkA1 PRO 225 HA -0.01 0.03 0.35 -0.51 4.44 4.30 1sgkA1 PRO 225 HB2 0.15 0.09 -0.02 -0.04 2.28 2.45 1sgkA1 PRO 225 HB3 0.02 0.05 0.06 -0.04 2.02 2.10 1sgkA1 PRO 225 HG2 -0.13 0.08 0.02 -0.04 2.03 1.97 1sgkA1 PRO 225 HG3 -0.10 0.03 0.06 -0.04 2.03 1.97 1sgkA1 PRO 225 HD2 -1.19 0.10 -0.16 -0.04 3.68 2.39 1sgkA1 PRO 225 HD3 -0.33 0.06 0.11 -0.04 3.65 3.44 1sgkA1 ILE 226 H 0.27 0.34 -0.27 -0.55 8.25 8.03 1sgkA1 ILE 226 HA -0.01 0.03 0.54 -0.75 4.18 3.99 1sgkA1 ILE 226 HB 0.23 0.18 0.29 -0.04 1.89 2.54 1sgkA1 ILE 226 HG12 -0.25 -0.07 -0.02 -0.04 1.49 1.11 1sgkA1 ILE 226 HG13 0.10 -0.05 -0.02 -0.04 1.21 1.19 1sgkA1 ILE 226 HG23 0.12 0.02 -0.09 -0.04 0.93 0.94 1sgkA1 ILE 226 HD13 -0.20 0.01 0.09 -0.04 0.88 0.75 1sgkA1 LYS 227 H 0.11 0.47 0.08 -0.55 8.42 8.52 1sgkA1 LYS 227 HA 0.13 0.00 0.32 -0.75 4.32 4.02 1sgkA1 LYS 227 HB2 0.06 -0.05 0.12 -0.04 1.87 1.96 1sgkA1 LYS 227 HB3 0.08 0.18 0.18 -0.04 1.79 2.19 1sgkA1 LYS 227 HG2 0.06 -0.05 -0.31 -0.04 1.46 1.12 1sgkA1 LYS 227 HG3 0.03 0.06 -0.12 -0.04 1.46 1.39 1sgkA1 LYS 227 HD2 0.03 -0.09 -0.08 -0.04 1.69 1.51 1sgkA1 LYS 227 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.61 1sgkA1 LYS 227 HE2 0.06 0.05 0.09 -0.04 2.99 3.14 1sgkA1 LYS 227 HE3 0.06 0.03 0.20 -0.04 2.99 3.24 1sgkA1 ASN 228 H 0.06 0.34 -0.83 -0.55 8.53 7.55 1sgkA1 ASN 228 HA 0.05 0.06 0.65 -0.75 4.76 4.77 1sgkA1 ASN 228 HB2 0.02 -0.01 -0.07 -0.04 2.88 2.78 1sgkA1 ASN 228 HB3 0.03 0.05 0.04 -0.04 2.79 2.87 1sgkA1 ASN 228 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1sgkA1 ASN 228 HD22 0.03 0.02 0.06 -0.04 7.74 7.80 1sgkA1 LYS 229 H 0.10 0.59 0.10 -0.55 8.42 8.65 1sgkA1 LYS 229 HA 0.15 -0.02 0.42 -0.75 4.32 4.11 1sgkA1 LYS 229 HB2 0.04 0.18 0.28 -0.04 1.87 2.32 1sgkA1 LYS 229 HB3 0.14 0.05 0.23 -0.04 1.79 2.17 1sgkA1 LYS 229 HG2 -0.05 -0.01 -0.03 -0.04 1.46 1.32 1sgkA1 LYS 229 HG3 0.20 -0.05 -0.07 -0.04 1.46 1.50 1sgkA1 LYS 229 HD2 0.11 -0.02 0.07 -0.04 1.69 1.81 1sgkA1 LYS 229 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 1sgkA1 LYS 229 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 1sgkA1 LYS 229 HE3 -0.01 -0.02 -0.26 -0.04 2.99 2.65 1sgkA1 MET 230 H 0.23 0.60 -0.18 -0.55 8.47 8.58 1sgkA1 MET 230 HA 0.37 -0.02 0.28 -0.75 4.52 4.39 1sgkA1 MET 230 HB2 0.15 0.15 -0.01 -0.04 2.15 2.39 1sgkA1 MET 230 HB3 0.12 -0.04 -0.02 -0.04 2.03 2.05 1sgkA1 MET 230 HG2 0.31 -0.05 -0.05 -0.04 2.63 2.80 1sgkA1 MET 230 HG3 0.44 0.16 -0.07 -0.04 2.56 3.05 1sgkA1 MET 230 HE3 0.08 -0.01 -0.04 -0.04 2.10 2.09 1sgkA1 SER 231 H 0.10 0.21 -0.62 -0.55 8.46 7.61 1sgkA1 SER 231 HA 0.03 0.00 0.42 -0.75 4.49 4.19 1sgkA1 SER 231 HB2 0.05 0.30 0.19 -0.04 3.95 4.46 1sgkA1 SER 231 HB3 0.03 -0.09 0.02 -0.04 3.93 3.85 1sgkA1 GLU 232 H 0.11 0.36 -0.26 -0.55 8.60 8.26 1sgkA1 GLU 232 HA 0.02 0.01 0.43 -0.75 4.29 3.99 1sgkA1 GLU 232 HB2 0.21 0.22 0.14 -0.04 2.09 2.62 1sgkA1 GLU 232 HB3 0.12 -0.10 0.05 -0.04 1.99 2.02 1sgkA1 GLU 232 HG2 0.09 -0.08 0.02 -0.04 2.34 2.34 1sgkA1 GLU 232 HG3 0.06 -0.03 0.02 -0.04 2.34 2.34 1sgkA1 SER 233 H -0.09 0.31 -0.59 -0.55 8.46 7.54 1sgkA1 SER 233 HA -0.85 -0.01 0.43 -0.75 4.49 3.30 1sgkA1 SER 233 HB2 -0.69 -0.05 0.11 -0.04 3.95 3.28 1sgkA1 SER 233 HB3 -0.22 0.24 0.13 -0.04 3.93 4.03 1sgkA1 PRO 234 HA -0.09 0.12 0.43 -0.51 4.44 4.39 1sgkA1 PRO 234 HB2 -0.10 0.02 0.10 -0.04 2.28 2.26 1sgkA1 PRO 234 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 1sgkA1 PRO 234 HG2 -0.08 -0.04 0.08 -0.04 2.03 1.95 1sgkA1 PRO 234 HG3 -0.09 0.07 0.10 -0.04 2.03 2.07 1sgkA1 PRO 234 HD2 -0.37 0.05 0.22 -0.04 3.68 3.54 1sgkA1 PRO 234 HD3 -0.42 0.18 0.25 -0.04 3.65 3.62 1sgkA1 ASN 235 H -0.16 0.09 -0.21 -0.55 8.53 7.70 1sgkA1 ASN 235 HA -0.08 -0.04 0.19 -0.75 4.76 4.08 1sgkA1 ASN 235 HB2 -0.07 0.13 -0.24 -0.04 2.88 2.66 1sgkA1 ASN 235 HB3 -0.05 0.10 0.06 -0.04 2.79 2.86 1sgkA1 ASN 235 HD21 -0.03 -0.09 0.07 -0.04 7.03 6.94 1sgkA1 ASN 235 HD22 -0.04 0.04 0.20 -0.04 7.74 7.90 1sgkA1 LYS 236 H -0.07 0.13 -0.52 -0.55 8.42 7.41 1sgkA1 LYS 236 HA -0.03 0.10 0.70 -0.75 4.32 4.34 1sgkA1 LYS 236 HB2 -0.03 0.15 -0.25 -0.04 1.87 1.70 1sgkA1 LYS 236 HB3 -0.04 -0.05 -0.19 -0.04 1.79 1.48 1sgkA1 LYS 236 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.33 1sgkA1 LYS 236 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 1sgkA1 LYS 236 HD2 -0.02 0.02 0.17 -0.04 1.69 1.82 1sgkA1 LYS 236 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 1sgkA1 LYS 236 HE2 -0.02 -0.02 0.06 -0.04 2.99 2.98 1sgkA1 LYS 236 HE3 -0.02 -0.03 0.05 -0.04 2.99 2.96 1sgkA1 THR 237 H -0.03 0.07 0.13 -0.55 8.28 7.90 1sgkA1 THR 237 HA -0.03 0.23 0.48 -0.75 4.39 4.32 1sgkA1 THR 237 HB -0.02 -0.10 0.22 -0.04 4.32 4.38 1sgkA1 THR 237 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 1sgkA1 VAL 238 H -0.02 0.35 0.52 -0.55 8.24 8.54 1sgkA1 VAL 238 HA -0.01 0.08 0.81 -0.75 4.13 4.25 1sgkA1 VAL 238 HB -0.03 0.13 0.07 -0.04 2.12 2.25 1sgkA1 VAL 238 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 1sgkA1 VAL 238 HG23 -0.01 -0.06 0.11 -0.04 0.95 0.95 1sgkA1 SER 239 H -0.00 0.08 0.19 -0.55 8.46 8.18 1sgkA1 SER 239 HA -0.00 0.17 0.57 -0.75 4.49 4.47 1sgkA1 SER 239 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 1sgkA1 SER 239 HB3 0.00 0.12 0.17 -0.04 3.93 4.18 1sgkA1 GLU 240 H -0.00 0.21 0.22 -0.55 8.60 8.48 1sgkA1 GLU 240 HA 0.00 0.16 0.35 -0.75 4.29 4.05 1sgkA1 GLU 240 HB2 -0.01 0.11 0.17 -0.04 2.09 2.32 1sgkA1 GLU 240 HB3 0.00 -0.05 0.12 -0.04 1.99 2.02 1sgkA1 GLU 240 HG2 0.01 -0.06 -0.12 -0.04 2.34 2.13 1sgkA1 GLU 240 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 1sgkA1 GLU 241 H 0.01 0.08 -0.21 -0.55 8.60 7.94 1sgkA1 GLU 241 HA 0.02 0.12 0.46 -0.75 4.29 4.14 1sgkA1 GLU 241 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1sgkA1 GLU 241 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 1sgkA1 GLU 241 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1sgkA1 GLU 241 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 1sgkA1 LYS 242 H 0.02 0.11 -0.12 -0.55 8.42 7.87 1sgkA1 LYS 242 HA 0.05 0.06 0.47 -0.75 4.32 4.15 1sgkA1 LYS 242 HB2 0.03 -0.02 0.12 -0.04 1.87 1.95 1sgkA1 LYS 242 HB3 0.02 0.05 0.15 -0.04 1.79 1.97 1sgkA1 LYS 242 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 1sgkA1 LYS 242 HG3 0.04 0.05 -0.13 -0.04 1.46 1.37 1sgkA1 LYS 242 HD2 0.08 -0.10 0.16 -0.04 1.69 1.79 1sgkA1 LYS 242 HD3 0.05 0.01 0.05 -0.04 1.68 1.74 1sgkA1 LYS 242 HE2 0.04 0.06 0.03 -0.04 2.99 3.08 1sgkA1 LYS 242 HE3 0.09 -0.01 0.03 -0.04 2.99 3.07 1sgkA1 ALA 243 H 0.03 0.55 -0.24 -0.55 8.40 8.19 1sgkA1 ALA 243 HA 0.08 0.04 0.38 -0.75 4.34 4.09 1sgkA1 ALA 243 HB3 0.02 0.05 -0.02 -0.04 1.41 1.42 1sgkA1 LYS 244 H 0.04 0.66 -0.09 -0.55 8.42 8.48 1sgkA1 LYS 244 HA 0.05 0.03 0.32 -0.75 4.32 3.97 1sgkA1 LYS 244 HB2 0.04 -0.06 0.01 -0.04 1.87 1.81 1sgkA1 LYS 244 HB3 0.03 0.10 0.12 -0.04 1.79 2.00 1sgkA1 LYS 244 HG2 0.04 0.34 0.24 -0.04 1.46 2.04 1sgkA1 LYS 244 HG3 0.04 -0.04 -0.34 -0.04 1.46 1.08 1sgkA1 LYS 244 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1sgkA1 LYS 244 HD3 0.03 -0.03 0.00 -0.04 1.68 1.63 1sgkA1 LYS 244 HE2 0.03 0.01 0.03 -0.04 2.99 3.01 1sgkA1 LYS 244 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1sgkA1 GLN 245 H 0.06 0.47 -0.28 -0.55 8.47 8.18 1sgkA1 GLN 245 HA 0.05 -0.03 0.40 -0.75 4.36 4.03 1sgkA1 GLN 245 HB2 0.05 0.07 0.14 -0.04 2.15 2.37 1sgkA1 GLN 245 HB3 0.08 0.10 0.26 -0.04 2.02 2.42 1sgkA1 GLN 245 HG2 0.08 0.03 -0.14 -0.04 2.40 2.32 1sgkA1 GLN 245 HG3 0.05 -0.04 0.02 -0.04 2.39 2.38 1sgkA1 GLN 245 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.93 1sgkA1 GLN 245 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.67 1sgkA1 TYR 246 H 0.18 0.81 -0.03 -0.55 8.29 8.70 1sgkA1 TYR 246 HA 0.06 0.01 0.34 -0.75 4.56 4.22 1sgkA1 TYR 246 HB2 0.03 0.01 0.12 -0.04 3.06 3.18 1sgkA1 TYR 246 HB3 0.02 0.09 0.19 -0.04 2.98 3.24 1sgkA1 TYR 246 HD2 0.02 0.03 -0.07 -0.04 7.15 7.08 1sgkA1 TYR 246 HE2 -0.03 0.08 -0.09 -0.04 6.85 6.77 1sgkA1 LEU 247 H 0.09 0.65 -0.11 -0.55 8.37 8.46 1sgkA1 LEU 247 HA -0.14 -0.02 0.36 -0.75 4.35 3.80 1sgkA1 LEU 247 HB2 0.05 0.07 0.17 -0.04 1.64 1.90 1sgkA1 LEU 247 HB3 0.06 -0.08 0.03 -0.04 1.64 1.60 1sgkA1 LEU 247 HG 0.13 0.06 0.06 -0.04 1.64 1.84 1sgkA1 LEU 247 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 1sgkA1 LEU 247 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 1sgkA1 GLU 248 H 0.03 0.72 -0.17 -0.55 8.60 8.63 1sgkA1 GLU 248 HA 0.08 -0.01 0.41 -0.75 4.29 4.01 1sgkA1 GLU 248 HB2 0.04 0.18 0.15 -0.04 2.09 2.42 1sgkA1 GLU 248 HB3 0.05 -0.08 -0.03 -0.04 1.99 1.89 1sgkA1 GLU 248 HG2 0.04 -0.18 -0.22 -0.04 2.34 1.93 1sgkA1 GLU 248 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 1sgkA1 GLU 249 H -0.02 0.52 -0.19 -0.55 8.60 8.37 1sgkA1 GLU 249 HA 0.00 -0.02 0.41 -0.75 4.29 3.92 1sgkA1 GLU 249 HB2 -0.10 0.28 0.24 -0.04 2.09 2.47 1sgkA1 GLU 249 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.92 1sgkA1 GLU 249 HG2 0.03 -0.09 0.03 -0.04 2.34 2.27 1sgkA1 GLU 249 HG3 0.03 0.21 0.11 -0.04 2.34 2.65 1sgkA1 PHE 250 H -0.14 0.59 -0.09 -0.55 8.34 8.15 1sgkA1 PHE 250 HA -0.17 0.00 0.33 -0.75 4.62 4.03 1sgkA1 PHE 250 HB2 -0.77 0.04 -0.00 -0.04 3.15 2.38 1sgkA1 PHE 250 HB3 -0.23 0.15 0.18 -0.04 3.06 3.11 1sgkA1 PHE 250 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 1sgkA1 PHE 250 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.22 1sgkA1 PHE 250 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.17 1sgkA1 HIS 251 H 0.20 0.78 -0.04 -0.55 8.41 8.80 1sgkA1 HIS 251 HA -0.07 -0.02 0.36 -0.75 4.63 4.15 1sgkA1 HIS 251 HB2 0.07 0.03 0.11 -0.04 3.26 3.43 1sgkA1 HIS 251 HB3 0.01 0.10 0.19 -0.04 3.20 3.46 1sgkA1 HIS 251 HD2 -0.34 0.00 -0.03 -0.04 6.97 6.56 1sgkA1 HIS 251 HE1 -0.06 0.03 -0.10 -0.04 7.75 7.57 1sgkA1 GLN 252 H 0.02 0.54 -0.28 -0.55 8.47 8.20 1sgkA1 GLN 252 HA -0.12 -0.00 0.40 -0.75 4.36 3.88 1sgkA1 GLN 252 HB2 0.03 -0.06 0.11 -0.04 2.15 2.20 1sgkA1 GLN 252 HB3 -0.02 0.21 0.18 -0.04 2.02 2.35 1sgkA1 GLN 252 HG2 -0.04 0.01 -0.30 -0.04 2.40 2.02 1sgkA1 GLN 252 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.30 1sgkA1 GLN 252 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1sgkA1 GLN 252 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.64 1sgkA1 THR 253 H -0.18 0.43 -0.28 -0.55 8.28 7.69 1sgkA1 THR 253 HA -0.10 0.07 0.60 -0.75 4.39 4.21 1sgkA1 THR 253 HB -0.26 0.09 0.10 -0.04 4.32 4.21 1sgkA1 THR 253 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 1sgkA1 ALA 254 H -0.42 0.74 0.09 -0.55 8.40 8.26 1sgkA1 ALA 254 HA -0.32 -0.00 0.44 -0.75 4.34 3.70 1sgkA1 ALA 254 HB3 -0.51 0.01 0.09 -0.04 1.41 0.95 1sgkA1 LEU 255 H -0.35 0.60 -0.22 -0.55 8.37 7.86 1sgkA1 LEU 255 HA -0.22 -0.01 0.28 -0.75 4.35 3.65 1sgkA1 LEU 255 HB2 -0.61 0.12 0.09 -0.04 1.64 1.20 1sgkA1 LEU 255 HB3 -0.27 0.06 -0.03 -0.04 1.64 1.36 1sgkA1 LEU 255 HG -0.14 -0.03 0.04 -0.04 1.64 1.47 1sgkA1 LEU 255 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.62 1sgkA1 LEU 255 HD23 -0.19 -0.00 -0.08 -0.04 0.89 0.59 1sgkA1 GLU 256 H -0.14 0.36 -0.78 -0.55 8.60 7.49 1sgkA1 GLU 256 HA -0.07 0.10 0.63 -0.75 4.29 4.20 1sgkA1 GLU 256 HB2 -0.05 0.17 0.08 -0.04 2.09 2.25 1sgkA1 GLU 256 HB3 -0.03 -0.11 0.11 -0.04 1.99 1.93 1sgkA1 GLU 256 HG2 -0.05 -0.02 -0.04 -0.04 2.34 2.18 1sgkA1 GLU 256 HG3 -0.07 0.28 0.06 -0.04 2.34 2.57 1sgkA1 HIS 257 H -0.08 0.44 -0.29 -0.55 8.41 7.94 1sgkA1 HIS 257 HA -0.25 0.10 0.50 -0.75 4.63 4.22 1sgkA1 HIS 257 HB2 -0.39 0.23 0.19 -0.04 3.26 3.25 1sgkA1 HIS 257 HB3 -0.21 -0.12 0.10 -0.04 3.20 2.93 1sgkA1 HIS 257 HD2 -1.22 0.03 0.01 -0.04 6.97 5.75 1sgkA1 HIS 257 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.57 1sgkA1 PRO 258 HA -0.08 0.09 0.39 -0.51 4.44 4.33 1sgkA1 PRO 258 HB2 -0.11 0.00 0.02 -0.04 2.28 2.16 1sgkA1 PRO 258 HB3 -0.10 0.05 0.13 -0.04 2.02 2.06 1sgkA1 PRO 258 HG2 -0.46 0.00 0.07 -0.04 2.03 1.61 1sgkA1 PRO 258 HG3 -0.19 0.05 0.09 -0.04 2.03 1.94 1sgkA1 PRO 258 HD2 -0.62 0.08 0.28 -0.04 3.68 3.38 1sgkA1 PRO 258 HD3 -0.17 0.28 0.23 -0.04 3.65 3.95 1sgkA1 GLU 259 H 0.29 0.12 -0.55 -0.55 8.60 7.91 1sgkA1 GLU 259 HA 0.03 0.14 0.73 -0.75 4.29 4.44 1sgkA1 GLU 259 HB2 0.29 0.05 -0.01 -0.04 2.09 2.38 1sgkA1 GLU 259 HB3 0.04 -0.01 0.06 -0.04 1.99 2.05 1sgkA1 GLU 259 HG2 0.06 0.01 -0.08 -0.04 2.34 2.29 1sgkA1 GLU 259 HG3 0.29 0.02 -0.06 -0.04 2.34 2.55 1sgkA1 LEU 260 H 0.04 0.63 -0.23 -0.55 8.37 8.26 1sgkA1 LEU 260 HA -0.05 0.09 0.80 -0.75 4.35 4.44 1sgkA1 LEU 260 HB2 -0.07 0.20 0.06 -0.04 1.64 1.78 1sgkA1 LEU 260 HB3 -0.10 -0.04 0.12 -0.04 1.64 1.57 1sgkA1 LEU 260 HG -0.09 -0.09 -0.15 -0.04 1.64 1.26 1sgkA1 LEU 260 HD13 -0.15 0.08 -0.14 -0.04 0.93 0.67 1sgkA1 LEU 260 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.67 1sgkA1 SER 261 H -0.03 0.18 -0.42 -0.55 8.46 7.65 1sgkA1 SER 261 HA -0.04 0.22 0.29 -0.75 4.49 4.20 1sgkA1 SER 261 HB2 -0.03 -0.00 -0.05 -0.04 3.95 3.82 1sgkA1 SER 261 HB3 -0.04 0.08 0.02 -0.04 3.93 3.95 1sgkA1 GLU 262 H -0.04 0.14 -0.09 -0.55 8.60 8.07 1sgkA1 GLU 262 HA -0.03 0.10 0.43 -0.75 4.29 4.04 1sgkA1 GLU 262 HB2 -0.05 -0.03 0.05 -0.04 2.09 2.01 1sgkA1 GLU 262 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.91 1sgkA1 GLU 262 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1sgkA1 GLU 262 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 1sgkA1 LEU 263 H -0.07 0.10 -0.27 -0.55 8.37 7.58 1sgkA1 LEU 263 HA -0.11 -0.00 0.24 -0.75 4.35 3.72 1sgkA1 LEU 263 HB2 -0.13 -0.08 0.04 -0.04 1.64 1.43 1sgkA1 LEU 263 HB3 -0.09 0.16 -0.02 -0.04 1.64 1.65 1sgkA1 LEU 263 HG -0.05 0.03 -0.18 -0.04 1.64 1.40 1sgkA1 LEU 263 HD13 -0.24 0.01 -0.02 -0.04 0.93 0.64 1sgkA1 LEU 263 HD23 -0.07 0.01 -0.21 -0.04 0.89 0.57 1sgkA1 LYS 264 H -0.05 0.26 -0.55 -0.55 8.42 7.53 1sgkA1 LYS 264 HA -0.04 0.00 0.30 -0.75 4.32 3.83 1sgkA1 LYS 264 HB2 -0.06 0.22 0.14 -0.04 1.87 2.12 1sgkA1 LYS 264 HB3 -0.04 0.20 0.21 -0.04 1.79 2.13 1sgkA1 LYS 264 HG2 -0.02 -0.07 -0.19 -0.04 1.46 1.14 1sgkA1 LYS 264 HG3 -0.05 -0.04 0.00 -0.04 1.46 1.34 1sgkA1 LYS 264 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.48 1sgkA1 LYS 264 HD3 -0.06 0.19 -0.01 -0.04 1.68 1.76 1sgkA1 LYS 264 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.82 1sgkA1 LYS 264 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.88 1sgkA1 THR 265 H -0.01 0.46 -0.15 -0.55 8.28 8.04 1sgkA1 THR 265 HA 0.01 0.05 0.56 -0.75 4.39 4.25 1sgkA1 THR 265 HB 0.00 0.08 0.26 -0.04 4.32 4.62 1sgkA1 THR 265 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.08 1sgkA1 VAL 266 H 0.02 0.55 0.07 -0.55 8.24 8.33 1sgkA1 VAL 266 HA 0.09 0.01 0.27 -0.75 4.13 3.75 1sgkA1 VAL 266 HB 0.14 -0.01 0.05 -0.04 2.12 2.26 1sgkA1 VAL 266 HG13 0.03 0.01 -0.01 -0.04 0.97 0.95 1sgkA1 VAL 266 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.77 1sgkA1 THR 267 H 0.09 0.46 -0.48 -0.55 8.28 7.80 1sgkA1 THR 267 HA 0.44 0.10 0.87 -0.75 4.39 5.05 1sgkA1 THR 267 HB 0.35 0.10 0.08 -0.04 4.32 4.80 1sgkA1 THR 267 HG23 0.14 -0.01 -0.08 -0.04 1.22 1.23 1sgkA1 GLY 268 H 0.10 0.42 -0.18 -0.55 8.43 8.23 1sgkA1 GLY 268 HA2 0.08 0.03 0.28 -0.51 4.01 3.89 1sgkA1 GLY 268 HA3 0.05 0.07 0.33 -0.51 4.01 3.96 1sgkA1 THR 269 H 0.06 0.09 -0.20 -0.55 8.28 7.68 1sgkA1 THR 269 HA 0.00 0.25 1.00 -0.75 4.39 4.90 1sgkA1 THR 269 HB 0.01 0.01 -0.05 -0.04 4.32 4.25 1sgkA1 THR 269 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1sgkA1 ASN 270 H -0.05 0.12 -0.08 -0.55 8.53 7.98 1sgkA1 ASN 270 HA -0.21 0.14 0.57 -0.75 4.76 4.51 1sgkA1 ASN 270 HB2 -0.43 0.06 0.06 -0.04 2.88 2.52 1sgkA1 ASN 270 HB3 -1.00 0.04 0.09 -0.04 2.79 1.87 1sgkA1 ASN 270 HD21 -0.49 -0.05 -0.08 -0.04 7.03 6.37 1sgkA1 ASN 270 HD22 -0.63 0.08 -0.06 -0.04 7.74 7.10 1sgkA1 PRO 271 HA -0.04 0.08 0.28 -0.51 4.44 4.26 1sgkA1 PRO 271 HB2 -0.05 0.00 0.01 -0.04 2.28 2.19 1sgkA1 PRO 271 HB3 -0.05 0.07 0.12 -0.04 2.02 2.13 1sgkA1 PRO 271 HG2 -0.14 -0.10 0.10 -0.04 2.03 1.85 1sgkA1 PRO 271 HG3 -0.08 0.06 0.10 -0.04 2.03 2.07 1sgkA1 PRO 271 HD2 -0.19 0.04 0.25 -0.04 3.68 3.74 1sgkA1 PRO 271 HD3 -0.09 0.29 0.29 -0.04 3.65 4.09 1sgkA1 VAL 272 H -0.28 0.11 -0.23 -0.55 8.24 7.28 1sgkA1 VAL 272 HA -0.05 0.02 0.31 -0.75 4.13 3.66 1sgkA1 VAL 272 HB -0.44 0.01 -0.02 -0.04 2.12 1.63 1sgkA1 VAL 272 HG13 0.08 0.03 -0.16 -0.04 0.97 0.87 1sgkA1 VAL 272 HG23 -0.10 -0.01 0.03 -0.04 0.95 0.83 1sgkA1 PHE 273 H -0.22 0.42 -0.42 -0.55 8.34 7.57 1sgkA1 PHE 273 HA 0.02 0.10 0.47 -0.75 4.62 4.46 1sgkA1 PHE 273 HB2 0.07 0.22 0.08 -0.04 3.15 3.47 1sgkA1 PHE 273 HB3 0.20 -0.02 0.16 -0.04 3.06 3.36 1sgkA1 PHE 273 HD2 -0.03 0.08 -0.15 -0.04 7.28 7.13 1sgkA1 PHE 273 HE2 -0.23 0.02 -0.16 -0.04 7.38 6.97 1sgkA1 PHE 273 HZ -0.39 0.01 -0.28 -0.04 7.32 6.62 1sgkA1 ALA 274 H 0.11 0.48 -0.38 -0.55 8.40 8.06 1sgkA1 ALA 274 HA 0.15 0.17 0.30 -0.75 4.34 4.21 1sgkA1 ALA 274 HB3 0.06 -0.05 0.12 -0.04 1.41 1.50 1sgkA1 GLY 275 H 0.07 0.19 0.17 -0.55 8.43 8.32 1sgkA1 GLY 275 HA2 -1.03 0.16 0.47 -0.51 4.01 3.11 1sgkA1 GLY 275 HA3 -0.10 0.11 0.35 -0.51 4.01 3.85 1sgkA1 ALA 276 H 0.03 0.11 -0.09 -0.55 8.40 7.91 1sgkA1 ALA 276 HA 0.03 0.09 0.36 -0.75 4.34 4.07 1sgkA1 ALA 276 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 1sgkA1 ASN 277 H 0.06 0.18 -0.48 -0.55 8.53 7.75 1sgkA1 ASN 277 HA 0.07 0.02 0.44 -0.75 4.76 4.53 1sgkA1 ASN 277 HB2 0.05 0.26 0.00 -0.04 2.88 3.15 1sgkA1 ASN 277 HB3 0.00 -0.03 0.07 -0.04 2.79 2.79 1sgkA1 ASN 277 HD21 0.01 -0.10 -0.07 -0.04 7.03 6.82 1sgkA1 ASN 277 HD22 0.04 0.18 -0.03 -0.04 7.74 7.89 1sgkA1 TYR 278 H 0.18 0.39 -0.27 -0.55 8.29 8.03 1sgkA1 TYR 278 HA 0.14 0.04 0.45 -0.75 4.56 4.43 1sgkA1 TYR 278 HB2 -0.36 0.11 0.16 -0.04 3.06 2.93 1sgkA1 TYR 278 HB3 0.05 -0.04 -0.08 -0.04 2.98 2.87 1sgkA1 TYR 278 HD2 0.04 0.17 -0.08 -0.04 7.15 7.24 1sgkA1 TYR 278 HE2 0.14 0.15 -0.00 -0.04 6.85 7.10 1sgkA1 ALA 279 H 0.10 0.56 -0.16 -0.55 8.40 8.36 1sgkA1 ALA 279 HA 0.12 0.03 0.38 -0.75 4.34 4.11 1sgkA1 ALA 279 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1sgkA1 ALA 280 H 0.10 0.62 -0.11 -0.55 8.40 8.46 1sgkA1 ALA 280 HA 0.05 -0.02 0.38 -0.75 4.34 4.00 1sgkA1 ALA 280 HB3 0.08 0.02 0.08 -0.04 1.41 1.56 1sgkA1 TRP 281 H 0.28 0.50 -0.29 -0.55 7.97 7.92 1sgkA1 TRP 281 HA 0.02 0.04 0.41 -0.75 4.62 4.34 1sgkA1 TRP 281 HB2 -0.02 0.07 0.13 -0.04 3.23 3.37 1sgkA1 TRP 281 HB3 0.02 0.12 0.19 -0.04 3.23 3.51 1sgkA1 TRP 281 HD1 0.13 0.04 -0.11 -0.04 7.22 7.24 1sgkA1 TRP 281 HE1 0.48 -0.03 -0.10 -0.04 10.20 10.50 1sgkA1 TRP 281 HE3 0.02 0.11 -0.10 -0.04 7.59 7.57 1sgkA1 TRP 281 HZ2 0.20 -0.04 -0.07 -0.04 7.44 7.49 1sgkA1 TRP 281 HZ3 0.02 0.10 -0.35 -0.04 7.13 6.87 1sgkA1 TRP 281 HH2 0.05 0.11 -0.07 -0.04 7.19 7.24 1sgkA1 ALA 282 H 0.20 0.64 -0.11 -0.55 8.40 8.59 1sgkA1 ALA 282 HA -0.16 -0.05 0.29 -0.75 4.34 3.67 1sgkA1 ALA 282 HB3 0.05 0.05 -0.03 -0.04 1.41 1.44 1sgkA1 VAL 283 H -0.03 0.55 -0.27 -0.55 8.24 7.94 1sgkA1 VAL 283 HA -0.07 0.01 0.37 -0.75 4.13 3.69 1sgkA1 VAL 283 HB -0.02 0.16 0.16 -0.04 2.12 2.37 1sgkA1 VAL 283 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 1sgkA1 VAL 283 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1sgkA1 ASN 284 H -0.15 0.52 -0.07 -0.55 8.53 8.29 1sgkA1 ASN 284 HA -0.13 -0.02 0.34 -0.75 4.76 4.20 1sgkA1 ASN 284 HB2 -0.11 0.07 0.15 -0.04 2.88 2.96 1sgkA1 ASN 284 HB3 -0.38 0.08 0.09 -0.04 2.79 2.54 1sgkA1 ASN 284 HD21 -0.07 -0.00 0.00 -0.04 7.03 6.92 1sgkA1 ASN 284 HD22 -0.12 -0.03 0.15 -0.04 7.74 7.70 1sgkA1 VAL 285 H -0.50 0.52 -0.20 -0.55 8.24 7.50 1sgkA1 VAL 285 HA -0.28 0.03 0.42 -0.75 4.13 3.54 1sgkA1 VAL 285 HB -0.38 0.15 0.12 -0.04 2.12 1.96 1sgkA1 VAL 285 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1sgkA1 VAL 285 HG23 -0.75 0.02 -0.03 -0.04 0.95 0.15 1sgkA1 ALA 286 H -0.19 0.52 -0.11 -0.55 8.40 8.07 1sgkA1 ALA 286 HA -0.14 -0.12 0.32 -0.75 4.34 3.64 1sgkA1 ALA 286 HB3 -0.10 0.04 -0.06 -0.04 1.41 1.25 1sgkA1 GLN 287 H -0.13 0.38 -0.32 -0.55 8.47 7.86 1sgkA1 GLN 287 HA -0.08 0.14 0.51 -0.75 4.36 4.18 1sgkA1 GLN 287 HB2 -0.09 0.09 0.03 -0.04 2.15 2.14 1sgkA1 GLN 287 HB3 -0.06 -0.11 0.10 -0.04 2.02 1.91 1sgkA1 GLN 287 HG2 -0.06 -0.01 0.03 -0.04 2.40 2.32 1sgkA1 GLN 287 HG3 -0.08 0.39 0.03 -0.04 2.39 2.69 1sgkA1 GLN 287 HE21 -0.03 -0.09 -0.01 -0.04 6.97 6.80 1sgkA1 GLN 287 HE22 -0.03 0.01 0.00 -0.04 7.69 7.62 1sgkA1 VAL 288 H -0.14 0.41 -0.33 -0.55 8.24 7.63 1sgkA1 VAL 288 HA -0.08 0.17 1.00 -0.75 4.13 4.46 1sgkA1 VAL 288 HB -0.07 -0.11 0.06 -0.04 2.12 1.96 1sgkA1 VAL 288 HG13 -0.08 0.03 -0.12 -0.04 0.97 0.76 1sgkA1 VAL 288 HG23 -0.12 0.04 -0.03 -0.04 0.95 0.80 1sgkA1 ILE 289 H -0.19 0.39 0.01 -0.55 8.25 7.92 1sgkA1 ILE 289 HA -0.22 0.03 0.76 -0.75 4.18 4.00 1sgkA1 ILE 289 HB -0.47 0.04 0.07 -0.04 1.89 1.49 1sgkA1 ILE 289 HG12 -0.23 0.27 0.01 -0.04 1.49 1.50 1sgkA1 ILE 289 HG13 -0.63 -0.08 -0.09 -0.04 1.21 0.37 1sgkA1 ILE 289 HG23 -1.04 -0.05 -0.18 -0.04 0.93 -0.39 1sgkA1 ILE 289 HD13 -0.15 -0.00 -0.12 -0.04 0.88 0.57 1sgkA1 ASP 290 H -0.14 0.08 0.17 -0.55 8.40 7.97 1sgkA1 ASP 290 HA -0.10 0.30 0.83 -0.75 4.63 4.90 1sgkA1 ASP 290 HB2 -0.05 -0.10 0.16 -0.04 2.71 2.67 1sgkA1 ASP 290 HB3 -0.07 0.19 -0.04 -0.04 2.70 2.73 1sgkA1 SER 291 H -0.05 0.28 0.15 -0.55 8.46 8.30 1sgkA1 SER 291 HA -0.02 0.04 0.32 -0.75 4.49 4.07 1sgkA1 SER 291 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 1sgkA1 SER 291 HB3 -0.02 0.11 0.18 -0.04 3.93 4.16 1sgkA1 GLU 292 H -0.02 0.12 -0.07 -0.55 8.60 8.08 1sgkA1 GLU 292 HA 0.01 0.09 0.37 -0.75 4.29 4.01 1sgkA1 GLU 292 HB2 -0.01 0.03 0.09 -0.04 2.09 2.17 1sgkA1 GLU 292 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 1sgkA1 GLU 292 HG2 0.00 0.01 -0.30 -0.04 2.34 2.02 1sgkA1 GLU 292 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 1sgkA1 THR 293 H -0.04 0.06 -0.20 -0.55 8.28 7.55 1sgkA1 THR 293 HA -0.00 0.00 0.28 -0.75 4.39 3.91 1sgkA1 THR 293 HB -0.11 -0.05 0.18 -0.04 4.32 4.29 1sgkA1 THR 293 HG23 -0.05 0.05 -0.23 -0.04 1.22 0.95 1sgkA1 ALA 294 H -0.09 0.69 -0.13 -0.55 8.40 8.33 1sgkA1 ALA 294 HA 0.11 -0.01 0.19 -0.75 4.34 3.87 1sgkA1 ALA 294 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.33 1sgkA1 ASP 295 H 0.04 0.44 -0.41 -0.55 8.40 7.93 1sgkA1 ASP 295 HA 0.12 0.05 0.66 -0.75 4.63 4.70 1sgkA1 ASP 295 HB2 0.04 0.12 0.14 -0.04 2.71 2.97 1sgkA1 ASP 295 HB3 0.06 -0.08 0.14 -0.04 2.70 2.78 1sgkA1 ASN 296 H 0.06 0.70 -0.26 -0.55 8.53 8.48 1sgkA1 ASN 296 HA 0.05 0.13 1.06 -0.75 4.76 5.23 1sgkA1 ASN 296 HB2 0.03 0.09 -0.07 -0.04 2.88 2.90 1sgkA1 ASN 296 HB3 0.03 0.00 0.15 -0.04 2.79 2.92 1sgkA1 ASN 296 HD21 0.03 -0.01 0.03 -0.04 7.03 7.03 1sgkA1 ASN 296 HD22 0.03 0.13 0.07 -0.04 7.74 7.93 1sgkA1 LEU 297 H 0.03 0.21 0.12 -0.55 8.37 8.18 1sgkA1 LEU 297 HA -0.01 0.14 0.40 -0.75 4.35 4.13 1sgkA1 LEU 297 HB2 -0.01 0.05 0.17 -0.04 1.64 1.82 1sgkA1 LEU 297 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.63 1sgkA1 LEU 297 HG -0.12 0.02 0.03 -0.04 1.64 1.53 1sgkA1 LEU 297 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 1sgkA1 LEU 297 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 1sgkA1 GLU 298 H 0.01 0.13 -0.05 -0.55 8.60 8.15 1sgkA1 GLU 298 HA 0.01 0.01 0.40 -0.75 4.29 3.95 1sgkA1 GLU 298 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1sgkA1 GLU 298 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1sgkA1 GLU 298 HG2 0.01 0.15 0.01 -0.04 2.34 2.47 1sgkA1 GLU 298 HG3 0.01 0.05 -0.27 -0.04 2.34 2.09 1sgkA1 LYS 299 H 0.02 0.11 -0.30 -0.55 8.42 7.69 1sgkA1 LYS 299 HA 0.01 0.07 0.51 -0.75 4.32 4.16 1sgkA1 LYS 299 HB2 0.02 0.17 0.10 -0.04 1.87 2.12 1sgkA1 LYS 299 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1sgkA1 LYS 299 HG2 0.01 0.04 -0.00 -0.04 1.46 1.46 1sgkA1 LYS 299 HG3 0.01 -0.10 -0.01 -0.04 1.46 1.32 1sgkA1 LYS 299 HD2 0.01 0.06 -0.08 -0.04 1.69 1.64 1sgkA1 LYS 299 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1sgkA1 LYS 299 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1sgkA1 LYS 299 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.91 1sgkA1 THR 300 H 0.05 0.48 -0.16 -0.55 8.28 8.09 1sgkA1 THR 300 HA 0.08 0.01 0.46 -0.75 4.39 4.19 1sgkA1 THR 300 HB 0.09 0.06 0.23 -0.04 4.32 4.65 1sgkA1 THR 300 HG23 0.29 0.02 -0.18 -0.04 1.22 1.31 1sgkA1 THR 301 H 0.03 0.63 0.02 -0.55 8.28 8.41 1sgkA1 THR 301 HA 0.04 0.02 0.32 -0.75 4.39 4.01 1sgkA1 THR 301 HB 0.01 0.04 0.10 -0.04 4.32 4.43 1sgkA1 THR 301 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1sgkA1 ALA 302 H 0.02 0.43 -0.25 -0.55 8.40 8.05 1sgkA1 ALA 302 HA 0.02 0.02 0.33 -0.75 4.34 3.95 1sgkA1 ALA 302 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 1sgkA1 ALA 303 H 0.02 0.42 -0.27 -0.55 8.40 8.02 1sgkA1 ALA 303 HA 0.00 0.03 0.40 -0.75 4.34 4.02 1sgkA1 ALA 303 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1sgkA1 LEU 304 H 0.07 0.72 0.02 -0.55 8.37 8.64 1sgkA1 LEU 304 HA 0.07 0.02 0.40 -0.75 4.35 4.09 1sgkA1 LEU 304 HB2 0.12 0.02 0.06 -0.04 1.64 1.80 1sgkA1 LEU 304 HB3 0.25 -0.05 -0.03 -0.04 1.64 1.77 1sgkA1 LEU 304 HG 0.21 0.15 -0.01 -0.04 1.64 1.96 1sgkA1 LEU 304 HD13 0.22 -0.04 -0.10 -0.04 0.93 0.96 1sgkA1 LEU 304 HD23 0.25 -0.01 -0.04 -0.04 0.89 1.04 1sgkA1 SER 305 H 0.06 0.68 -0.25 -0.55 8.46 8.40 1sgkA1 SER 305 HA 0.08 -0.03 0.22 -0.75 4.49 4.00 1sgkA1 SER 305 HB2 0.02 -0.09 0.09 -0.04 3.95 3.93 1sgkA1 SER 305 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 1sgkA1 ILE 306 H 0.05 0.38 -0.57 -0.55 8.25 7.57 1sgkA1 ILE 306 HA 0.04 0.18 0.98 -0.75 4.18 4.62 1sgkA1 ILE 306 HB 0.02 -0.09 0.17 -0.04 1.89 1.95 1sgkA1 ILE 306 HG12 0.02 0.26 0.11 -0.04 1.49 1.83 1sgkA1 ILE 306 HG13 0.01 -0.00 -0.10 -0.04 1.21 1.07 1sgkA1 ILE 306 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 1sgkA1 ILE 306 HD13 0.00 -0.05 0.01 -0.04 0.88 0.80 1sgkA1 LEU 307 H 0.12 0.45 -0.06 -0.55 8.37 8.33 1sgkA1 LEU 307 HA 0.05 0.11 0.70 -0.75 4.35 4.47 1sgkA1 LEU 307 HB2 0.23 0.01 0.07 -0.04 1.64 1.91 1sgkA1 LEU 307 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 1sgkA1 LEU 307 HG -0.02 0.13 0.06 -0.04 1.64 1.77 1sgkA1 LEU 307 HD13 -0.45 -0.04 -0.17 -0.04 0.93 0.23 1sgkA1 LEU 307 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.65 1sgkA1 PRO 308 HA 0.12 0.09 0.64 -0.51 4.44 4.78 1sgkA1 PRO 308 HB2 0.08 -0.04 0.10 -0.04 2.28 2.37 1sgkA1 PRO 308 HB3 0.06 0.06 0.08 -0.04 2.02 2.19 1sgkA1 PRO 308 HG2 0.09 0.01 0.01 -0.04 2.03 2.11 1sgkA1 PRO 308 HG3 0.05 0.04 0.07 -0.04 2.03 2.14 1sgkA1 PRO 308 HD2 0.06 0.09 0.23 -0.04 3.68 4.02 1sgkA1 PRO 308 HD3 0.05 0.24 0.21 -0.04 3.65 4.11 1sgkA1 GLY 309 H 0.07 0.11 0.15 -0.55 8.43 8.21 1sgkA1 GLY 309 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 1sgkA1 GLY 309 HA3 0.19 0.19 0.36 -0.51 4.01 4.24 1sgkA1 ILE 310 H -0.07 0.20 -0.16 -0.55 8.25 7.67 1sgkA1 ILE 310 HA -1.22 0.14 0.42 -0.75 4.18 2.76 1sgkA1 ILE 310 HB -0.26 0.18 -0.04 -0.04 1.89 1.73 1sgkA1 ILE 310 HG12 -0.59 -0.07 -0.02 -0.04 1.49 0.77 1sgkA1 ILE 310 HG13 -1.32 0.01 -0.00 -0.04 1.21 -0.14 1sgkA1 ILE 310 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1sgkA1 ILE 310 HD13 -0.07 0.03 -0.08 -0.04 0.88 0.71 1sgkA1 GLY 311 H -0.16 0.05 -0.21 -0.55 8.43 7.57 1sgkA1 GLY 311 HA2 -0.19 0.05 0.29 -0.51 4.01 3.65 1sgkA1 GLY 311 HA3 -0.08 0.14 0.29 -0.51 4.01 3.84 1sgkA1 SER 312 H -0.19 0.20 -0.43 -0.55 8.46 7.50 1sgkA1 SER 312 HA 0.07 0.05 0.23 -0.75 4.49 4.08 1sgkA1 SER 312 HB2 -0.27 0.11 0.09 -0.04 3.95 3.84 1sgkA1 SER 312 HB3 -0.33 0.02 -0.10 -0.04 3.93 3.48 1sgkA1 VAL 313 H -0.55 0.20 -0.12 -0.55 8.24 7.22 1sgkA1 VAL 313 HA -0.40 0.09 0.39 -0.75 4.13 3.47 1sgkA1 VAL 313 HB -0.43 -0.01 0.04 -0.04 2.12 1.68 1sgkA1 VAL 313 HG13 -0.89 0.02 0.06 -0.04 0.97 0.11 1sgkA1 VAL 313 HG23 0.17 -0.00 -0.20 -0.04 0.95 0.88 1sgkA1 MET 314 H -0.40 0.42 -0.26 -0.55 8.47 7.69 1sgkA1 MET 314 HA -0.37 0.06 0.47 -0.75 4.52 3.92 1sgkA1 MET 314 HB2 -0.38 -0.03 -0.00 -0.04 2.15 1.69 1sgkA1 MET 314 HB3 -0.40 -0.03 -0.07 -0.04 2.03 1.49 1sgkA1 MET 314 HG2 -2.21 -0.03 -0.07 -0.04 2.63 0.28 1sgkA1 MET 314 HG3 -0.79 0.09 -0.10 -0.04 2.56 1.72 1sgkA1 MET 314 HE3 -0.40 0.04 -0.25 -0.04 2.10 1.45 1sgkA1 GLY 315 H -0.36 0.44 -0.35 -0.55 8.43 7.62 1sgkA1 GLY 315 HA2 -1.52 0.08 0.27 -0.51 4.01 2.33 1sgkA1 GLY 315 HA3 -1.96 -0.05 0.48 -0.51 4.01 1.98 1sgkA1 ILE 316 H -0.06 0.51 0.06 -0.55 8.25 8.21 1sgkA1 ILE 316 HA 0.00 0.30 1.07 -0.75 4.18 4.79 1sgkA1 ILE 316 HB -0.07 -0.12 0.05 -0.04 1.89 1.70 1sgkA1 ILE 316 HG12 -0.18 0.02 -0.14 -0.04 1.49 1.15 1sgkA1 ILE 316 HG13 -0.16 -0.02 -0.44 -0.04 1.21 0.54 1sgkA1 ILE 316 HG23 -0.12 0.00 -0.29 -0.04 0.93 0.48 1sgkA1 ILE 316 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.68 1sgkA1 ALA 317 H 0.18 0.71 0.25 -0.55 8.40 9.00 1sgkA1 ALA 317 HA 0.04 0.03 0.57 -0.75 4.34 4.23 1sgkA1 ALA 317 HB3 -0.07 0.03 -0.10 -0.04 1.41 1.23 1sgkA1 ASP 318 H 0.01 0.15 0.15 -0.55 8.40 8.16 1sgkA1 ASP 318 HA -0.00 0.05 0.38 -0.75 4.63 4.30 1sgkA1 ASP 318 HB2 0.06 0.16 -0.14 -0.04 2.71 2.75 1sgkA1 ASP 318 HB3 0.00 0.05 0.18 -0.04 2.70 2.89 1sgkA1 GLY 319 H 0.04 -0.00 -0.31 -0.55 8.43 7.61 1sgkA1 GLY 319 HA2 0.16 -0.00 0.24 -0.51 4.01 3.90 1sgkA1 GLY 319 HA3 0.03 0.14 0.46 -0.51 4.01 4.13 1sgkA1 ALA 320 H -0.12 0.45 -0.30 -0.55 8.40 7.88 1sgkA1 ALA 320 HA -0.38 0.23 0.93 -0.75 4.34 4.36 1sgkA1 ALA 320 HB3 -0.38 0.03 -0.08 -0.04 1.41 0.94 1sgkA1 VAL 321 H -0.44 0.25 0.06 -0.55 8.24 7.56 1sgkA1 VAL 321 HA -0.30 0.08 0.71 -0.75 4.13 3.86 1sgkA1 VAL 321 HB -0.28 0.01 0.12 -0.04 2.12 1.93 1sgkA1 VAL 321 HG13 -0.20 -0.00 -0.20 -0.04 0.97 0.54 1sgkA1 VAL 321 HG23 -0.44 -0.00 -0.09 -0.04 0.95 0.38 1sgkA1 HIS 322 H -0.11 0.81 0.33 -0.55 8.41 8.90 1sgkA1 HIS 322 HA -0.05 0.06 0.55 -0.75 4.63 4.43 1sgkA1 HIS 322 HB2 -0.25 0.06 0.10 -0.04 3.26 3.13 1sgkA1 HIS 322 HB3 0.06 -0.07 0.02 -0.04 3.20 3.17 1sgkA1 HIS 322 HD2 0.12 -0.02 -0.17 -0.04 6.97 6.86 1sgkA1 HIS 322 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.62 1sgkA1 HIS 323 H -0.21 0.40 0.07 -0.55 8.41 8.12 1sgkA1 HIS 323 HA -0.04 -0.02 0.65 -0.75 4.63 4.47 1sgkA1 HIS 323 HB2 0.04 0.26 0.18 -0.04 3.26 3.70 1sgkA1 HIS 323 HB3 0.00 -0.16 -0.08 -0.04 3.20 2.91 1sgkA1 HIS 323 HD2 -0.05 0.18 -0.33 -0.04 6.97 6.73 1sgkA1 HIS 323 HE1 -0.39 0.05 -0.16 -0.04 7.75 7.21 1sgkA1 ASN 324 H 0.01 0.29 -0.01 -0.55 8.53 8.27 1sgkA1 ASN 324 HA -0.11 0.22 0.85 -0.75 4.76 4.96 1sgkA1 ASN 324 HB2 -0.12 -0.02 0.13 -0.04 2.88 2.82 1sgkA1 ASN 324 HB3 -0.14 0.14 -0.18 -0.04 2.79 2.58 1sgkA1 ASN 324 HD21 -0.06 -0.04 0.01 -0.04 7.03 6.89 1sgkA1 ASN 324 HD22 -0.11 0.04 -0.01 -0.04 7.74 7.63 1sgkA1 THR 325 H -0.06 0.16 -0.05 -0.55 8.28 7.78 1sgkA1 THR 325 HA -0.10 0.29 0.79 -0.75 4.39 4.62 1sgkA1 THR 325 HB -0.07 -0.11 0.14 -0.04 4.32 4.23 1sgkA1 THR 325 HG23 -0.05 0.06 -0.08 -0.04 1.22 1.11 1sgkA1 GLU 326 H -0.13 0.24 0.14 -0.55 8.60 8.30 1sgkA1 GLU 326 HA -0.28 0.13 0.43 -0.75 4.29 3.81 1sgkA1 GLU 326 HB2 -0.13 0.02 0.15 -0.04 2.09 2.09 1sgkA1 GLU 326 HB3 -0.17 0.00 -0.02 -0.04 1.99 1.76 1sgkA1 GLU 326 HG2 -0.19 0.05 0.15 -0.04 2.34 2.31 1sgkA1 GLU 326 HG3 -0.34 0.02 0.04 -0.04 2.34 2.02 1sgkA1 GLU 327 H -0.10 0.10 -0.08 -0.55 8.60 7.97 1sgkA1 GLU 327 HA -0.08 0.12 0.37 -0.75 4.29 3.94 1sgkA1 GLU 327 HB2 -0.06 0.05 0.10 -0.04 2.09 2.13 1sgkA1 GLU 327 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.94 1sgkA1 GLU 327 HG2 -0.05 0.05 -0.01 -0.04 2.34 2.28 1sgkA1 GLU 327 HG3 -0.06 -0.01 -0.27 -0.04 2.34 1.95 1sgkA1 ILE 328 H -0.09 0.07 -0.22 -0.55 8.25 7.46 1sgkA1 ILE 328 HA -0.12 0.07 0.38 -0.75 4.18 3.76 1sgkA1 ILE 328 HB -0.09 -0.01 0.00 -0.04 1.89 1.74 1sgkA1 ILE 328 HG12 -0.09 -0.06 -0.08 -0.04 1.49 1.23 1sgkA1 ILE 328 HG13 -0.07 -0.11 0.01 -0.04 1.21 0.99 1sgkA1 ILE 328 HG23 -0.34 0.03 -0.09 -0.04 0.93 0.49 1sgkA1 ILE 328 HD13 -0.03 0.04 -0.04 -0.04 0.88 0.81 1sgkA1 VAL 329 H -0.12 0.37 -0.25 -0.55 8.24 7.69 1sgkA1 VAL 329 HA 0.01 0.17 0.53 -0.75 4.13 4.09 1sgkA1 VAL 329 HB -0.26 -0.03 0.09 -0.04 2.12 1.88 1sgkA1 VAL 329 HG13 -0.30 -0.00 -0.13 -0.04 0.97 0.50 1sgkA1 VAL 329 HG23 0.02 0.04 -0.08 -0.04 0.95 0.88 1sgkA1 ALA 330 H -0.14 0.48 -0.14 -0.55 8.40 8.05 1sgkA1 ALA 330 HA -0.10 0.03 0.42 -0.75 4.34 3.94 1sgkA1 ALA 330 HB3 -0.08 0.01 0.07 -0.04 1.41 1.36 1sgkA1 GLN 331 H -0.08 0.35 -0.25 -0.55 8.47 7.94 1sgkA1 GLN 331 HA -0.04 0.04 0.37 -0.75 4.36 3.97 1sgkA1 GLN 331 HB2 -0.10 0.08 0.16 -0.04 2.15 2.25 1sgkA1 GLN 331 HB3 -0.07 -0.02 0.03 -0.04 2.02 1.91 1sgkA1 GLN 331 HG2 -0.05 0.13 0.11 -0.04 2.40 2.55 1sgkA1 GLN 331 HG3 -0.07 0.28 0.12 -0.04 2.39 2.68 1sgkA1 GLN 331 HE21 -0.05 -0.25 -0.07 -0.04 6.97 6.56 1sgkA1 GLN 331 HE22 -0.06 0.03 -0.11 -0.04 7.69 7.51 1sgkA1 SER 332 H -0.05 0.41 -0.22 -0.55 8.46 8.06 1sgkA1 SER 332 HA 0.13 0.03 0.41 -0.75 4.49 4.30 1sgkA1 SER 332 HB2 -0.03 0.01 0.15 -0.04 3.95 4.03 1sgkA1 SER 332 HB3 0.19 0.05 0.12 -0.04 3.93 4.25 1sgkA1 ILE 333 H 0.02 0.57 -0.08 -0.55 8.25 8.21 1sgkA1 ILE 333 HA 0.17 0.03 0.43 -0.75 4.18 4.05 1sgkA1 ILE 333 HB -0.05 0.06 0.16 -0.04 1.89 2.02 1sgkA1 ILE 333 HG12 -0.19 -0.04 -0.05 -0.04 1.49 1.17 1sgkA1 ILE 333 HG13 -0.35 0.15 0.01 -0.04 1.21 0.98 1sgkA1 ILE 333 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 1sgkA1 ILE 333 HD13 -0.36 -0.02 -0.10 -0.04 0.88 0.35 1sgkA1 ALA 334 H 0.03 0.68 -0.07 -0.55 8.40 8.49 1sgkA1 ALA 334 HA 0.08 -0.03 0.34 -0.75 4.34 3.98 1sgkA1 ALA 334 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1sgkA1 LEU 335 H 0.07 0.56 -0.26 -0.55 8.37 8.20 1sgkA1 LEU 335 HA 0.06 -0.01 0.38 -0.75 4.35 4.03 1sgkA1 LEU 335 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 1sgkA1 LEU 335 HB3 0.09 0.14 0.14 -0.04 1.64 1.96 1sgkA1 LEU 335 HG 0.01 -0.02 -0.21 -0.04 1.64 1.39 1sgkA1 LEU 335 HD13 -0.05 -0.03 0.00 -0.04 0.93 0.81 1sgkA1 LEU 335 HD23 -0.37 0.00 -0.06 -0.04 0.89 0.42 1sgkA1 SER 336 H 0.27 0.51 -0.27 -0.55 8.46 8.42 1sgkA1 SER 336 HA 0.41 0.01 0.39 -0.75 4.49 4.55 1sgkA1 SER 336 HB2 0.40 0.20 0.16 -0.04 3.95 4.67 1sgkA1 SER 336 HB3 0.54 0.04 0.08 -0.04 3.93 4.55 1sgkA1 SER 337 H 0.29 0.63 -0.11 -0.55 8.46 8.72 1sgkA1 SER 337 HA 0.06 -0.02 0.39 -0.75 4.49 4.17 1sgkA1 SER 337 HB2 0.29 0.03 0.02 -0.04 3.95 4.25 1sgkA1 SER 337 HB3 0.15 0.16 0.13 -0.04 3.93 4.32 1sgkA1 LEU 338 H 0.13 0.64 -0.09 -0.55 8.37 8.50 1sgkA1 LEU 338 HA 0.08 -0.02 0.35 -0.75 4.35 4.00 1sgkA1 LEU 338 HB2 0.16 0.17 0.15 -0.04 1.64 2.08 1sgkA1 LEU 338 HB3 0.41 0.00 -0.10 -0.04 1.64 1.91 1sgkA1 LEU 338 HG 0.09 0.01 -0.04 -0.04 1.64 1.67 1sgkA1 LEU 338 HD13 0.38 -0.01 -0.10 -0.04 0.93 1.15 1sgkA1 LEU 338 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1sgkA1 MET 339 H 0.15 0.47 -0.36 -0.55 8.47 8.18 1sgkA1 MET 339 HA -0.17 0.01 0.39 -0.75 4.52 4.00 1sgkA1 MET 339 HB2 0.20 0.15 0.10 -0.04 2.15 2.56 1sgkA1 MET 339 HB3 0.13 -0.08 -0.01 -0.04 2.03 2.03 1sgkA1 MET 339 HG2 0.43 -0.09 -0.04 -0.04 2.63 2.88 1sgkA1 MET 339 HG3 0.30 0.45 0.09 -0.04 2.56 3.35 1sgkA1 MET 339 HE3 0.19 -0.00 -0.13 -0.04 2.10 2.12 1sgkA1 VAL 340 H -0.08 0.48 -0.21 -0.55 8.24 7.88 1sgkA1 VAL 340 HA -0.14 0.09 0.60 -0.75 4.13 3.92 1sgkA1 VAL 340 HB -0.45 0.09 0.19 -0.04 2.12 1.91 1sgkA1 VAL 340 HG13 -0.19 -0.03 -0.10 -0.04 0.97 0.61 1sgkA1 VAL 340 HG23 -0.60 0.08 0.03 -0.04 0.95 0.42 1sgkA1 ALA 341 H -0.08 0.58 -0.09 -0.55 8.40 8.27 1sgkA1 ALA 341 HA -0.02 -0.10 0.22 -0.75 4.34 3.69 1sgkA1 ALA 341 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.39 1sgkA1 GLN 342 H -0.15 0.26 -0.56 -0.55 8.47 7.47 1sgkA1 GLN 342 HA -0.09 0.06 0.54 -0.75 4.36 4.11 1sgkA1 GLN 342 HB2 -0.35 0.12 0.04 -0.04 2.15 1.92 1sgkA1 GLN 342 HB3 -0.09 -0.05 -0.05 -0.04 2.02 1.79 1sgkA1 GLN 342 HG2 -0.49 0.20 -0.01 -0.04 2.40 2.06 1sgkA1 GLN 342 HG3 -1.78 -0.04 -0.07 -0.04 2.39 0.46 1sgkA1 GLN 342 HE21 0.00 -0.00 -0.06 -0.04 6.97 6.87 1sgkA1 GLN 342 HE22 -0.08 -0.03 -0.18 -0.04 7.69 7.36 1sgkA1 ALA 343 H -0.09 0.37 -0.16 -0.55 8.40 7.97 1sgkA1 ALA 343 HA -0.01 0.01 0.48 -0.75 4.34 4.06 1sgkA1 ALA 343 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 1sgkA1 ILE 344 H -0.06 0.53 -0.20 -0.55 8.25 7.98 1sgkA1 ILE 344 HA -0.06 0.09 0.16 -0.75 4.18 3.61 1sgkA1 ILE 344 HB -0.03 0.10 0.07 -0.04 1.89 1.99 1sgkA1 ILE 344 HG12 -0.07 0.02 -0.03 -0.04 1.49 1.37 1sgkA1 ILE 344 HG13 -0.05 0.31 -0.01 -0.04 1.21 1.42 1sgkA1 ILE 344 HG23 -0.04 -0.04 -0.23 -0.04 0.93 0.58 1sgkA1 ILE 344 HD13 0.07 -0.06 -0.13 -0.04 0.88 0.71 1sgkA1 PRO 345 HA -0.04 0.03 0.26 -0.51 4.44 4.18 1sgkA1 PRO 345 HB2 -0.06 0.02 -0.07 -0.04 2.28 2.13 1sgkA1 PRO 345 HB3 -0.04 0.07 -0.07 -0.04 2.02 1.93 1sgkA1 PRO 345 HG2 -0.04 0.07 0.08 -0.04 2.03 2.10 1sgkA1 PRO 345 HG3 -0.03 -0.08 0.07 -0.04 2.03 1.95 1sgkA1 PRO 345 HD2 -0.05 0.28 -0.27 -0.04 3.68 3.60 1sgkA1 PRO 345 HD3 -0.03 0.09 0.08 -0.04 3.65 3.74 1sgkA1 LEU 346 H -0.04 0.28 -0.50 -0.55 8.37 7.55 1sgkA1 LEU 346 HA -0.04 0.16 0.36 -0.75 4.35 4.08 1sgkA1 LEU 346 HB2 -0.01 0.15 0.05 -0.04 1.64 1.79 1sgkA1 LEU 346 HB3 -0.01 -0.13 0.08 -0.04 1.64 1.53 1sgkA1 LEU 346 HG -0.05 0.22 0.08 -0.04 1.64 1.84 1sgkA1 LEU 346 HD13 0.05 -0.03 0.04 -0.04 0.93 0.95 1sgkA1 LEU 346 HD23 -0.11 -0.04 0.02 -0.04 0.89 0.71 1sgkA1 VAL 347 H -0.04 0.46 -0.29 -0.55 8.24 7.82 1sgkA1 VAL 347 HA -0.03 0.06 0.55 -0.75 4.13 3.95 1sgkA1 VAL 347 HB -0.05 0.01 0.11 -0.04 2.12 2.15 1sgkA1 VAL 347 HG13 -0.04 -0.02 0.05 -0.04 0.97 0.92 1sgkA1 VAL 347 HG23 -0.02 0.02 -0.24 -0.04 0.95 0.67 1sgkA1 GLY 348 H -0.04 0.22 0.07 -0.55 8.43 8.13 1sgkA1 GLY 348 HA2 -0.06 0.25 0.73 -0.51 4.01 4.42 1sgkA1 GLY 348 HA3 -0.06 -0.08 0.33 -0.51 4.01 3.68 1sgkA1 GLU 349 H -0.07 0.20 0.07 -0.55 8.60 8.26 1sgkA1 GLU 349 HA -0.03 0.17 0.74 -0.75 4.29 4.42 1sgkA1 GLU 349 HB2 -0.03 -0.05 0.17 -0.04 2.09 2.14 1sgkA1 GLU 349 HB3 -0.04 0.12 -0.17 -0.04 1.99 1.86 1sgkA1 GLU 349 HG2 -0.06 -0.15 0.15 -0.04 2.34 2.24 1sgkA1 GLU 349 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.26 1sgkA1 LEU 350 H -0.03 0.33 0.04 -0.55 8.37 8.16 1sgkA1 LEU 350 HA -0.01 0.10 0.38 -0.75 4.35 4.06 1sgkA1 LEU 350 HB2 -0.01 -0.17 0.11 -0.04 1.64 1.53 1sgkA1 LEU 350 HB3 -0.04 0.18 -0.09 -0.04 1.64 1.65 1sgkA1 LEU 350 HG -0.04 -0.03 -0.42 -0.04 1.64 1.11 1sgkA1 LEU 350 HD13 -0.13 -0.02 -0.39 -0.04 0.93 0.35 1sgkA1 LEU 350 HD23 -0.11 -0.01 -0.21 -0.04 0.89 0.51 1sgkA1 VAL 351 H 0.02 0.16 0.06 -0.55 8.24 7.93 1sgkA1 VAL 351 HA 0.02 0.18 0.66 -0.75 4.13 4.24 1sgkA1 VAL 351 HB 0.03 0.09 0.08 -0.04 2.12 2.28 1sgkA1 VAL 351 HG13 0.07 -0.02 0.13 -0.04 0.97 1.11 1sgkA1 VAL 351 HG23 0.04 -0.11 -0.08 -0.04 0.95 0.76 1sgkA1 ASP 352 H 0.02 0.37 0.18 -0.55 8.40 8.42 1sgkA1 ASP 352 HA 0.06 0.03 0.26 -0.75 4.63 4.22 1sgkA1 ASP 352 HB2 0.00 0.10 0.19 -0.04 2.71 2.97 1sgkA1 ASP 352 HB3 -0.01 0.03 0.16 -0.04 2.70 2.84 1sgkA1 ILE 353 H 0.03 0.15 -0.06 -0.55 8.25 7.83 1sgkA1 ILE 353 HA 0.05 0.07 0.24 -0.75 4.18 3.78 1sgkA1 ILE 353 HB 0.04 0.04 -0.03 -0.04 1.89 1.90 1sgkA1 ILE 353 HG12 0.03 0.01 0.01 -0.04 1.49 1.49 1sgkA1 ILE 353 HG13 0.05 -0.12 -0.10 -0.04 1.21 0.99 1sgkA1 ILE 353 HG23 0.03 0.03 0.03 -0.04 0.93 0.97 1sgkA1 ILE 353 HD13 0.03 0.02 -0.06 -0.04 0.88 0.83 1sgkA1 GLY 354 H 0.08 0.11 -0.61 -0.55 8.43 7.47 1sgkA1 GLY 354 HA2 0.10 0.06 0.37 -0.51 4.01 4.03 1sgkA1 GLY 354 HA3 0.11 0.01 0.29 -0.51 4.01 3.92 1sgkA1 PHE 355 H 0.25 0.41 0.05 -0.55 8.34 8.49 1sgkA1 PHE 355 HA 0.09 -0.03 0.37 -0.75 4.62 4.29 1sgkA1 PHE 355 HB2 0.04 -0.02 0.02 -0.04 3.15 3.15 1sgkA1 PHE 355 HB3 0.02 0.06 0.04 -0.04 3.06 3.14 1sgkA1 PHE 355 HD2 0.01 0.05 -0.10 -0.04 7.28 7.19 1sgkA1 PHE 355 HE2 0.08 0.05 -0.18 -0.04 7.38 7.29 1sgkA1 PHE 355 HZ 0.19 0.06 -0.13 -0.04 7.32 7.40 1sgkA1 ALA 356 H 0.17 0.47 -0.07 -0.55 8.40 8.42 1sgkA1 ALA 356 HA -0.11 -0.01 0.28 -0.75 4.34 3.75 1sgkA1 ALA 356 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 1sgkA1 ALA 357 H 0.07 0.34 -0.25 -0.55 8.40 8.01 1sgkA1 ALA 357 HA 0.09 0.04 0.35 -0.75 4.34 4.06 1sgkA1 ALA 357 HB3 0.07 0.03 0.09 -0.04 1.41 1.57 1sgkA1 TYR 358 H 0.07 0.36 -0.29 -0.55 8.29 7.89 1sgkA1 TYR 358 HA -0.02 0.23 1.25 -0.75 4.56 5.26 1sgkA1 TYR 358 HB2 0.00 0.03 -0.05 -0.04 3.06 3.00 1sgkA1 TYR 358 HB3 0.00 0.12 0.19 -0.04 2.98 3.25 1sgkA1 TYR 358 HD2 0.01 0.03 0.03 -0.04 7.15 7.17 1sgkA1 TYR 358 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 1sgkA1 ASN 359 H -0.20 0.24 0.20 -0.55 8.53 8.23 1sgkA1 ASN 359 HA -0.70 -0.02 0.48 -0.75 4.76 3.76 1sgkA1 ASN 359 HB2 -0.02 0.05 0.18 -0.04 2.88 3.05 1sgkA1 ASN 359 HB3 0.04 0.02 -0.02 -0.04 2.79 2.79 1sgkA1 ASN 359 HD21 0.03 -0.22 -0.35 -0.04 7.03 6.44 1sgkA1 ASN 359 HD22 0.12 0.56 -0.17 -0.04 7.74 8.20 1sgkA1 PHE 360 H -0.53 0.62 -0.30 -0.55 8.34 7.57 1sgkA1 PHE 360 HA -0.61 0.06 0.49 -0.75 4.62 3.81 1sgkA1 PHE 360 HB2 -1.54 -0.11 -0.22 -0.04 3.15 1.24 1sgkA1 PHE 360 HB3 -0.47 0.38 0.11 -0.04 3.06 3.04 1sgkA1 PHE 360 HD2 0.08 0.09 -0.08 -0.04 7.28 7.33 1sgkA1 PHE 360 HE2 0.26 0.02 -0.16 -0.04 7.38 7.46 1sgkA1 PHE 360 HZ 0.59 0.01 -0.13 -0.04 7.32 7.76 1sgkA1 VAL 361 H -0.16 0.26 -0.23 -0.55 8.24 7.56 1sgkA1 VAL 361 HA -0.34 0.05 0.44 -0.75 4.13 3.53 1sgkA1 VAL 361 HB -0.04 0.10 0.08 -0.04 2.12 2.22 1sgkA1 VAL 361 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.78 1sgkA1 VAL 361 HG23 0.10 0.07 -0.00 -0.04 0.95 1.08 1sgkA1 GLU 362 H -0.25 0.65 -0.02 -0.55 8.60 8.43 1sgkA1 GLU 362 HA -0.13 0.00 0.39 -0.75 4.29 3.79 1sgkA1 GLU 362 HB2 -0.34 0.06 0.10 -0.04 2.09 1.86 1sgkA1 GLU 362 HB3 -0.17 -0.05 -0.03 -0.04 1.99 1.70 1sgkA1 GLU 362 HG2 -0.23 0.21 0.04 -0.04 2.34 2.32 1sgkA1 GLU 362 HG3 -0.21 -0.04 -0.00 -0.04 2.34 2.04 1sgkA1 SER 363 H -0.25 0.34 -0.43 -0.55 8.46 7.57 1sgkA1 SER 363 HA -0.12 0.01 0.44 -0.75 4.49 4.07 1sgkA1 SER 363 HB2 -0.09 0.09 0.10 -0.04 3.95 4.00 1sgkA1 SER 363 HB3 -0.15 0.15 0.05 -0.04 3.93 3.94 1sgkA1 ILE 364 H -0.36 0.54 -0.12 -0.55 8.25 7.76 1sgkA1 ILE 364 HA -0.04 0.04 0.42 -0.75 4.18 3.86 1sgkA1 ILE 364 HB -0.55 0.13 0.09 -0.04 1.89 1.52 1sgkA1 ILE 364 HG12 0.30 -0.06 -0.05 -0.04 1.49 1.64 1sgkA1 ILE 364 HG13 0.11 0.00 -0.01 -0.04 1.21 1.27 1sgkA1 ILE 364 HG23 -0.27 0.01 -0.01 -0.04 0.93 0.62 1sgkA1 ILE 364 HD13 0.22 0.01 -0.07 -0.04 0.88 0.99 1sgkA1 ILE 365 H -0.21 0.56 -0.26 -0.55 8.25 7.78 1sgkA1 ILE 365 HA -0.33 0.01 0.28 -0.75 4.18 3.38 1sgkA1 ILE 365 HB -0.24 0.20 0.11 -0.04 1.89 1.92 1sgkA1 ILE 365 HG12 0.15 -0.08 -0.03 -0.04 1.49 1.49 1sgkA1 ILE 365 HG13 -0.11 0.09 0.03 -0.04 1.21 1.18 1sgkA1 ILE 365 HG23 -0.76 -0.04 -0.20 -0.04 0.93 -0.10 1sgkA1 ILE 365 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1sgkA1 ASN 366 H -0.23 0.33 -0.41 -0.55 8.53 7.67 1sgkA1 ASN 366 HA -0.36 -0.06 0.35 -0.75 4.76 3.93 1sgkA1 ASN 366 HB2 -0.16 0.01 0.15 -0.04 2.88 2.84 1sgkA1 ASN 366 HB3 -0.13 0.32 0.18 -0.04 2.79 3.13 1sgkA1 ASN 366 HD21 -0.04 0.09 -0.14 -0.04 7.03 6.91 1sgkA1 ASN 366 HD22 -0.07 0.05 -0.23 -0.04 7.74 7.44 1sgkA1 LEU 367 H -0.11 0.43 -0.16 -0.55 8.37 7.99 1sgkA1 LEU 367 HA -0.13 0.03 0.45 -0.75 4.35 3.95 1sgkA1 LEU 367 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 1sgkA1 LEU 367 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.54 1sgkA1 LEU 367 HG -0.03 0.15 0.01 -0.04 1.64 1.73 1sgkA1 LEU 367 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.81 1sgkA1 LEU 367 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.78 1sgkA1 PHE 368 H 0.03 0.50 -0.29 -0.55 8.34 8.02 1sgkA1 PHE 368 HA -0.28 0.03 0.39 -0.75 4.62 4.01 1sgkA1 PHE 368 HB2 -0.24 0.18 0.17 -0.04 3.15 3.22 1sgkA1 PHE 368 HB3 -0.01 -0.06 -0.10 -0.04 3.06 2.84 1sgkA1 PHE 368 HD2 0.05 0.16 -0.07 -0.04 7.28 7.38 1sgkA1 PHE 368 HE2 0.02 0.02 -0.07 -0.04 7.38 7.32 1sgkA1 PHE 368 HZ 0.02 0.16 -0.23 -0.04 7.32 7.22 1sgkA1 GLN 369 H -0.47 0.48 -0.14 -0.55 8.47 7.80 1sgkA1 GLN 369 HA -0.27 0.01 0.41 -0.75 4.36 3.75 1sgkA1 GLN 369 HB2 -0.87 0.18 0.11 -0.04 2.15 1.52 1sgkA1 GLN 369 HB3 -1.30 -0.05 -0.02 -0.04 2.02 0.62 1sgkA1 GLN 369 HG2 -0.78 -0.05 -0.04 -0.04 2.40 1.49 1sgkA1 GLN 369 HG3 -1.38 0.13 0.02 -0.04 2.39 1.12 1sgkA1 GLN 369 HE21 -0.59 -0.13 -0.16 -0.04 6.97 6.06 1sgkA1 GLN 369 HE22 -1.54 -0.02 -0.08 -0.04 7.69 6.00 1sgkA1 VAL 370 H -0.41 0.39 -0.23 -0.55 8.24 7.45 1sgkA1 VAL 370 HA -0.20 0.04 0.43 -0.75 4.13 3.65 1sgkA1 VAL 370 HB -0.16 0.11 0.18 -0.04 2.12 2.21 1sgkA1 VAL 370 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.75 1sgkA1 VAL 370 HG23 -0.09 0.04 0.03 -0.04 0.95 0.89 1sgkA1 VAL 371 H -0.18 0.47 -0.17 -0.55 8.24 7.81 1sgkA1 VAL 371 HA -0.04 0.03 0.29 -0.75 4.13 3.66 1sgkA1 VAL 371 HB -0.15 0.10 0.12 -0.04 2.12 2.15 1sgkA1 VAL 371 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.91 1sgkA1 VAL 371 HG23 -0.11 0.02 0.02 -0.04 0.95 0.85 1sgkA1 HIS 372 H -0.07 0.63 -0.07 -0.55 8.41 8.35 1sgkA1 HIS 372 HA 0.11 0.02 0.43 -0.75 4.63 4.43 1sgkA1 HIS 372 HB2 0.09 0.03 0.10 -0.04 3.26 3.44 1sgkA1 HIS 372 HB3 0.10 -0.01 -0.02 -0.04 3.20 3.23 1sgkA1 HIS 372 HD2 0.05 -0.06 -0.10 -0.04 6.97 6.81 1sgkA1 HIS 372 HE1 0.38 -0.08 -0.09 -0.04 7.75 7.91 1sgkA1 ASN 373 H 0.04 0.50 -0.24 -0.55 8.53 8.28 1sgkA1 ASN 373 HA 0.08 0.01 0.40 -0.75 4.76 4.50 1sgkA1 ASN 373 HB2 0.18 0.01 0.16 -0.04 2.88 3.18 1sgkA1 ASN 373 HB3 0.07 0.22 0.18 -0.04 2.79 3.22 1sgkA1 ASN 373 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.93 1sgkA1 ASN 373 HD22 0.09 0.01 -0.01 -0.04 7.74 7.79 1sgkA1 SER 374 H 0.01 0.30 -0.41 -0.55 8.46 7.81 1sgkA1 SER 374 HA -0.06 0.05 0.48 -0.75 4.49 4.20 1sgkA1 SER 374 HB2 -0.15 0.14 0.11 -0.04 3.95 4.01 1sgkA1 SER 374 HB3 -0.21 -0.04 -0.04 -0.04 3.93 3.61 1sgkA1 TYR 375 H 0.10 0.38 -0.02 -0.55 8.29 8.20 1sgkA1 TYR 375 HA -0.04 0.10 0.51 -0.75 4.56 4.37 1sgkA1 TYR 375 HB2 -0.01 0.02 0.13 -0.04 3.06 3.16 1sgkA1 TYR 375 HB3 -0.05 -0.04 0.04 -0.04 2.98 2.89 1sgkA1 TYR 375 HD2 -0.03 0.11 -0.04 -0.04 7.15 7.15 1sgkA1 TYR 375 HE2 -0.04 -0.03 -0.12 -0.04 6.85 6.62 1sgkA1 ASN 376 H 0.06 0.27 -0.50 -0.55 8.53 7.81 1sgkA1 ASN 376 HA 0.00 -0.03 0.55 -0.75 4.76 4.53 1sgkA1 ASN 376 HB2 0.02 0.10 0.13 -0.04 2.88 3.09 1sgkA1 ASN 376 HB3 -0.03 -0.05 0.01 -0.04 2.79 2.67 1sgkA1 ASN 376 HD21 0.04 0.26 0.12 -0.04 7.03 7.41 1sgkA1 ASN 376 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.70 1sgkA1 ARG 377 H -0.03 0.20 -0.38 -0.55 8.46 7.70 1sgkA1 ARG 377 HA -0.06 0.02 0.51 -0.75 4.34 4.06 1sgkA1 ARG 377 HB2 -0.06 0.15 0.15 -0.04 1.90 2.09 1sgkA1 ARG 377 HB3 -0.06 0.03 0.02 -0.04 1.80 1.75 1sgkA1 ARG 377 HG2 -0.04 -0.11 0.02 -0.04 1.67 1.50 1sgkA1 ARG 377 HG3 -0.03 0.20 0.08 -0.04 1.67 1.87 1sgkA1 ARG 377 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1sgkA1 ARG 377 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1sgkA1 PRO 378 HA -0.09 0.03 0.46 -0.51 4.44 4.33 1sgkA1 PRO 378 HB2 -0.11 -0.02 0.10 -0.04 2.28 2.21 1sgkA1 PRO 378 HB3 -0.10 -0.01 0.06 -0.04 2.02 1.94 1sgkA1 PRO 378 HG2 -0.06 -0.06 0.09 -0.04 2.03 1.96 1sgkA1 PRO 378 HG3 -0.06 0.09 0.08 -0.04 2.03 2.10 1sgkA1 PRO 378 HD2 -0.06 0.03 0.22 -0.04 3.68 3.82 1sgkA1 PRO 378 HD3 -0.06 0.18 0.24 -0.04 3.65 3.96 1sgkA1 ALA 379 H -0.14 0.24 0.25 -0.55 8.40 8.21 1sgkA1 ALA 379 HA -0.28 0.08 0.71 -0.75 4.34 4.10 1sgkA1 ALA 379 HB3 -0.11 0.04 -0.12 -0.04 1.41 1.18 1sgkA1 TYR 380 H -0.07 0.16 0.14 -0.55 8.29 7.98 1sgkA1 TYR 380 HA -0.09 0.11 0.89 -0.75 4.56 4.72 1sgkA1 TYR 380 HB2 0.04 -0.05 0.14 -0.04 3.06 3.16 1sgkA1 TYR 380 HB3 0.09 0.16 -0.02 -0.04 2.98 3.16 1sgkA1 TYR 380 HD2 0.01 0.03 -0.02 -0.04 7.15 7.14 1sgkA1 TYR 380 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.77 1sgkA1 SER 381 H -0.17 0.10 0.14 -0.55 8.46 7.99 1sgkA1 SER 381 HA 0.02 0.09 0.47 -0.75 4.49 4.32 1sgkA1 SER 381 HB2 -0.50 -0.02 0.07 -0.04 3.95 3.46 1sgkA1 SER 381 HB3 -0.05 0.05 0.12 -0.04 3.93 4.02 1sgkA1 PRO 382 HA 0.22 0.13 0.32 -0.51 4.44 4.60 1sgkA1 PRO 382 HB2 0.14 -0.03 0.11 -0.04 2.28 2.46 1sgkA1 PRO 382 HB3 0.04 0.05 0.26 -0.04 2.02 2.34 1sgkA1 PRO 382 HG2 -0.04 -0.04 0.12 -0.04 2.03 2.03 1sgkA1 PRO 382 HG3 0.04 0.09 0.13 -0.04 2.03 2.25 1sgkA1 PRO 382 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 1sgkA1 PRO 382 HD3 0.05 0.12 0.22 -0.04 3.65 4.00 1sgkA1 GLY 383 H 0.30 0.34 -0.17 -0.55 8.43 8.35 1sgkA1 GLY 383 HA2 0.20 -0.02 0.39 -0.51 4.01 4.07 1sgkA1 GLY 383 HA3 0.47 0.19 0.62 -0.51 4.01 4.77 1sgkA1 HIS 384 H 0.41 0.34 -0.26 -0.55 8.41 8.35 1sgkA1 HIS 384 HA 0.28 0.23 0.92 -0.75 4.63 5.31 1sgkA1 HIS 384 HB2 0.10 0.07 0.03 -0.04 3.26 3.42 1sgkA1 HIS 384 HB3 -0.01 -0.06 0.01 -0.04 3.20 3.10 1sgkA1 HIS 384 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.88 1sgkA1 HIS 384 HE1 -1.06 -0.02 -0.07 -0.04 7.75 6.56 1sgkA1 LYS 385 H 0.04 0.24 0.18 -0.55 8.42 8.32 1sgkA1 LYS 385 HA -0.12 0.04 0.34 -0.75 4.32 3.82 1sgkA1 LYS 385 HB2 -0.55 0.12 0.03 -0.04 1.87 1.42 1sgkA1 LYS 385 HB3 -0.27 -0.10 0.19 -0.04 1.79 1.57 1sgkA1 LYS 385 HG2 -0.74 -0.00 -0.13 -0.04 1.46 0.55 1sgkA1 LYS 385 HG3 -1.57 0.01 -0.04 -0.04 1.46 -0.18 1sgkA1 LYS 385 HD2 -0.19 -0.04 0.01 -0.04 1.69 1.43 1sgkA1 LYS 385 HD3 -0.21 0.03 0.11 -0.04 1.68 1.56 1sgkA1 LYS 385 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.82 1sgkA1 LYS 385 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 1sgkA1 THR 386 H 0.02 0.05 0.14 -0.55 8.28 7.94 1sgkA1 THR 386 HA 0.20 0.28 0.85 -0.75 4.39 4.97 1sgkA1 THR 386 HB 0.11 0.08 0.10 -0.04 4.32 4.56 1sgkA1 THR 386 HG23 0.09 0.01 -0.29 -0.04 1.22 0.99 1sgkA1 GLN 387 H 0.14 0.49 -0.13 -0.55 8.47 8.43 1sgkA1 GLN 387 HA 0.13 0.05 0.50 -0.75 4.36 4.29 1sgkA1 GLN 387 HB2 0.21 0.23 0.14 -0.04 2.15 2.69 1sgkA1 GLN 387 HB3 0.17 0.00 -0.08 -0.04 2.02 2.07 1sgkA1 GLN 387 HG2 0.26 -0.13 0.05 -0.04 2.40 2.54 1sgkA1 GLN 387 HG3 0.19 0.25 0.02 -0.04 2.39 2.81 1sgkA1 GLN 387 HE21 0.09 -0.02 -0.03 -0.04 6.97 6.97 1sgkA1 GLN 387 HE22 0.17 -0.09 -0.04 -0.04 7.69 7.68 1sgkA1 PRO 388 HA 0.13 0.28 0.83 -0.51 4.44 5.17 1sgkA1 PRO 388 HB2 0.09 -0.04 -0.09 -0.04 2.28 2.20 1sgkA1 PRO 388 HB3 0.08 0.03 -0.03 -0.04 2.02 2.07 1sgkA1 PRO 388 HG2 0.07 -0.03 0.07 -0.04 2.03 2.10 1sgkA1 PRO 388 HG3 0.07 0.01 0.03 -0.04 2.03 2.10 1sgkA1 PRO 388 HD2 0.09 0.03 0.26 -0.04 3.68 4.02 1sgkA1 PRO 388 HD3 0.09 0.27 0.23 -0.04 3.65 4.20 1sgkA1 PHE 389 H 0.22 0.75 0.37 -0.55 8.34 9.12 1sgkA1 PHE 389 HA 0.09 0.08 0.77 -0.75 4.62 4.80 1sgkA1 PHE 389 HB2 0.04 0.13 0.06 -0.04 3.15 3.35 1sgkA1 PHE 389 HB3 -0.00 -0.09 0.19 -0.04 3.06 3.12 1sgkA1 PHE 389 HD2 0.12 0.04 -0.21 -0.04 7.28 7.19 1sgkA1 PHE 389 HE2 -0.02 0.08 0.01 -0.04 7.38 7.41 1sgkA1 PHE 389 HZ -0.16 0.04 0.02 -0.04 7.32 7.17 1sgkA1 LEU 390 H -0.14 0.22 0.11 -0.55 8.37 8.02 1sgkA1 LEU 390 HA 0.12 0.30 0.84 -0.75 4.35 4.85 1sgkA1 LEU 390 HB2 -0.02 -0.03 0.17 -0.04 1.64 1.72 1sgkA1 LEU 390 HB3 0.04 -0.01 0.00 -0.04 1.64 1.63 1sgkA1 LEU 390 HG 0.04 0.01 -0.25 -0.04 1.64 1.40 1sgkA1 LEU 390 HD13 0.02 0.00 -0.02 -0.04 0.93 0.90 1sgkA1 LEU 390 HD23 0.07 0.01 -0.12 -0.04 0.89 0.81 1sgkA1 HIS 391 H 0.23 0.51 0.16 -0.55 8.41 8.76 1sgkA1 HIS 391 HA 0.03 0.04 0.85 -0.75 4.63 4.80 1sgkA1 HIS 391 HB2 -0.13 0.12 -0.43 -0.04 3.26 2.78 1sgkA1 HIS 391 HB3 0.31 0.02 -0.20 -0.04 3.20 3.29 1sgkA1 HIS 391 HD2 0.13 -0.00 -0.29 -0.04 6.97 6.77 1sgkA1 HIS 391 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 1sgkA1 ASP 392 H -0.21 0.19 0.16 -0.55 8.40 8.00 1sgkA1 ASP 392 HA -0.08 0.04 0.34 -0.75 4.63 4.18 1sgkA1 ASP 392 HB2 -0.11 0.13 -0.26 -0.04 2.71 2.43 1sgkA1 ASP 392 HB3 0.10 0.01 0.24 -0.04 2.70 3.01 1sgkA1 GLY 393 H 0.01 0.07 -0.37 -0.55 8.43 7.60 1sgkA1 GLY 393 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 1sgkA1 GLY 393 HA3 -0.12 0.16 0.78 -0.51 4.01 4.33 1sgkA1 TYR 394 H 0.20 0.47 -0.26 -0.55 8.29 8.15 1sgkA1 TYR 394 HA 0.06 0.18 0.87 -0.75 4.56 4.92 1sgkA1 TYR 394 HB2 0.09 0.05 0.03 -0.04 3.06 3.18 1sgkA1 TYR 394 HB3 0.06 0.01 0.05 -0.04 2.98 3.05 1sgkA1 TYR 394 HD2 0.02 0.12 -0.06 -0.04 7.15 7.18 1sgkA1 TYR 394 HE2 -0.07 0.02 -0.11 -0.04 6.85 6.64 1sgkA1 ALA 395 H 0.21 0.60 0.26 -0.55 8.40 8.93 1sgkA1 ALA 395 HA 0.14 0.18 0.79 -0.75 4.34 4.70 1sgkA1 ALA 395 HB3 0.08 -0.01 -0.12 -0.04 1.41 1.33 1sgkA1 VAL 396 H 0.14 0.47 0.29 -0.55 8.24 8.59 1sgkA1 VAL 396 HA 0.01 0.50 1.03 -0.75 4.13 4.92 1sgkA1 VAL 396 HB -0.13 0.03 0.06 -0.04 2.12 2.03 1sgkA1 VAL 396 HG13 -0.03 -0.04 -0.14 -0.04 0.97 0.73 1sgkA1 VAL 396 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.81 1sgkA1 SER 397 H -0.05 0.51 0.29 -0.55 8.46 8.66 1sgkA1 SER 397 HA -0.04 0.11 0.29 -0.75 4.49 4.10 1sgkA1 SER 397 HB2 0.11 0.17 -0.16 -0.04 3.95 4.02 1sgkA1 SER 397 HB3 0.08 -0.02 -0.14 -0.04 3.93 3.80 1sgkA1 TRP 398 H 0.22 0.35 0.06 -0.55 7.97 8.05 1sgkA1 TRP 398 HA 0.04 0.10 0.72 -0.75 4.62 4.72 1sgkA1 TRP 398 HB2 0.03 0.15 -0.01 -0.04 3.23 3.35 1sgkA1 TRP 398 HB3 0.05 -0.06 0.00 -0.04 3.23 3.18 1sgkA1 TRP 398 HD1 0.04 0.25 -0.04 -0.04 7.22 7.43 1sgkA1 TRP 398 HE1 0.03 0.33 -0.03 -0.04 10.20 10.48 1sgkA1 TRP 398 HE3 0.07 -0.01 -0.22 -0.04 7.59 7.39 1sgkA1 TRP 398 HZ2 0.16 0.07 -0.42 -0.04 7.44 7.20 1sgkA1 TRP 398 HZ3 0.08 -0.07 -0.16 -0.04 7.13 6.94 1sgkA1 TRP 398 HH2 0.05 -0.05 -0.11 -0.04 7.19 7.04 1sgkA1 ASN 399 H 0.25 0.65 0.26 -0.55 8.53 9.14 1sgkA1 ASN 399 HA 0.11 0.06 0.32 -0.75 4.76 4.49 1sgkA1 ASN 399 HB2 0.12 -0.02 -0.06 -0.04 2.88 2.87 1sgkA1 ASN 399 HB3 0.13 -0.08 0.07 -0.04 2.79 2.87 1sgkA1 ASN 399 HD21 0.06 -0.00 -0.06 -0.04 7.03 6.99 1sgkA1 ASN 399 HD22 0.08 -0.04 -0.08 -0.04 7.74 7.66 1sgkA1 THR 400 H 0.18 0.16 -0.07 -0.55 8.28 7.99 1sgkA1 THR 400 HA 0.08 0.27 0.72 -0.75 4.39 4.70 1sgkA1 THR 400 HB 0.04 -0.07 0.16 -0.04 4.32 4.40 1sgkA1 THR 400 HG23 0.05 0.03 -0.17 -0.04 1.22 1.10 1sgkA1 VAL 401 H 0.03 0.19 0.12 -0.55 8.24 8.03 1sgkA1 VAL 401 HA -0.05 0.13 0.39 -0.75 4.13 3.85 1sgkA1 VAL 401 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 1sgkA1 VAL 401 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.80 1sgkA1 VAL 401 HG23 -0.00 0.00 0.06 -0.04 0.95 0.97 1sgkA1 GLU 402 H -0.02 0.06 -0.07 -0.55 8.60 8.02 1sgkA1 GLU 402 HA -0.06 0.11 0.40 -0.75 4.29 3.99 1sgkA1 GLU 402 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1sgkA1 GLU 402 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1sgkA1 GLU 402 HG2 -0.03 -0.00 -0.00 -0.04 2.34 2.27 1sgkA1 GLU 402 HG3 -0.05 0.08 -0.11 -0.04 2.34 2.22 1sgkA1 ASP 403 H -0.01 -0.01 -0.41 -0.55 8.40 7.42 1sgkA1 ASP 403 HA -0.01 0.14 0.55 -0.75 4.63 4.56 1sgkA1 ASP 403 HB2 0.19 0.16 0.14 -0.04 2.71 3.16 1sgkA1 ASP 403 HB3 0.39 0.06 0.12 -0.04 2.70 3.24 1sgkA1 SER 404 H -0.40 0.25 -0.35 -0.55 8.46 7.41 1sgkA1 SER 404 HA -2.75 0.08 0.49 -0.75 4.49 1.56 1sgkA1 SER 404 HB2 -1.03 0.13 0.25 -0.04 3.95 3.26 1sgkA1 SER 404 HB3 -1.48 0.00 0.13 -0.04 3.93 2.54 1sgkA1 ILE 405 H -0.23 0.35 -0.46 -0.55 8.25 7.36 1sgkA1 ILE 405 HA -0.13 0.17 0.96 -0.75 4.18 4.42 1sgkA1 ILE 405 HB -0.05 0.05 0.12 -0.04 1.89 1.97 1sgkA1 ILE 405 HG12 -0.09 0.03 -0.13 -0.04 1.49 1.25 1sgkA1 ILE 405 HG13 -0.14 0.11 -0.06 -0.04 1.21 1.08 1sgkA1 ILE 405 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 1sgkA1 ILE 405 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 1sgkA1 ILE 406 H -0.11 0.70 0.24 -0.55 8.25 8.53 1sgkA1 ILE 406 HA -0.08 0.13 0.78 -0.75 4.18 4.25 1sgkA1 ILE 406 HB -0.33 -0.06 0.08 -0.04 1.89 1.54 1sgkA1 ILE 406 HG12 -0.71 0.04 -0.11 -0.04 1.49 0.66 1sgkA1 ILE 406 HG13 -0.52 0.02 -0.24 -0.04 1.21 0.43 1sgkA1 ILE 406 HG23 -0.48 0.00 -0.12 -0.04 0.93 0.30 1sgkA1 ILE 406 HD13 -1.32 -0.01 -0.13 -0.04 0.88 -0.61 1sgkA1 ARG 407 H 0.12 0.18 -0.02 -0.55 8.46 8.19 1sgkA1 ARG 407 HA 0.06 0.10 0.85 -0.75 4.34 4.60 1sgkA1 ARG 407 HB2 0.24 -0.01 0.04 -0.04 1.90 2.12 1sgkA1 ARG 407 HB3 0.19 0.05 -0.01 -0.04 1.80 1.99 1sgkA1 ARG 407 HG2 0.04 -0.04 -0.16 -0.04 1.67 1.46 1sgkA1 ARG 407 HG3 0.06 0.07 -0.14 -0.04 1.67 1.61 1sgkA1 ARG 407 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 1sgkA1 ARG 407 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1sgkA1 THR 408 H 0.08 0.79 0.42 -0.55 8.28 9.02 1sgkA1 THR 408 HA -0.23 0.24 0.87 -0.75 4.39 4.52 1sgkA1 THR 408 HB -0.09 0.08 -0.13 -0.04 4.32 4.13 1sgkA1 THR 408 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 1sgkA1 GLY 409 H -0.16 0.22 0.05 -0.55 8.43 8.00 1sgkA1 GLY 409 HA2 -0.01 0.15 0.07 -0.51 4.01 3.70 1sgkA1 GLY 409 HA3 0.07 0.04 0.54 -0.51 4.01 4.15 1sgkA1 PHE 410 H -0.42 0.24 0.04 -0.55 8.34 7.65 1sgkA1 PHE 410 HA -0.02 0.05 0.61 -0.75 4.62 4.51 1sgkA1 PHE 410 HB2 -0.02 -0.01 0.00 -0.04 3.15 3.08 1sgkA1 PHE 410 HB3 -0.02 0.11 -0.36 -0.04 3.06 2.75 1sgkA1 PHE 410 HD2 -0.02 0.10 -0.68 -0.04 7.28 6.63 1sgkA1 PHE 410 HE2 -0.01 -0.05 -0.46 -0.04 7.38 6.82 1sgkA1 PHE 410 HZ 0.01 0.01 -0.21 -0.04 7.32 7.08 1sgkA1 GLN 411 H 0.15 0.14 0.07 -0.55 8.47 8.28 1sgkA1 GLN 411 HA -0.13 0.28 0.59 -0.75 4.36 4.34 1sgkA1 GLN 411 HB2 0.05 -0.08 0.12 -0.04 2.15 2.19 1sgkA1 GLN 411 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 1sgkA1 GLN 411 HG2 -0.04 0.15 -0.63 -0.04 2.40 1.83 1sgkA1 GLN 411 HG3 -0.01 -0.17 -0.30 -0.04 2.39 1.88 1sgkA1 GLN 411 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 1sgkA1 GLN 411 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1sgkA1 GLY 412 H -0.20 0.51 0.34 -0.55 8.43 8.54 1sgkA1 GLY 412 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 1sgkA1 GLY 412 HA3 0.25 0.12 0.61 -0.51 4.01 4.48 1sgkA1 GLU 413 H 0.20 0.17 0.19 -0.55 8.60 8.62 1sgkA1 GLU 413 HA 0.17 0.29 1.12 -0.75 4.29 5.12 1sgkA1 GLU 413 HB2 0.19 0.12 0.19 -0.04 2.09 2.54 1sgkA1 GLU 413 HB3 0.30 -0.10 -0.05 -0.04 1.99 2.10 1sgkA1 GLU 413 HG2 0.14 -0.07 0.03 -0.04 2.34 2.40 1sgkA1 GLU 413 HG3 0.12 0.03 -0.26 -0.04 2.34 2.19 1sgkA1 SER 414 H 0.19 0.58 0.41 -0.55 8.46 9.09 1sgkA1 SER 414 HA 0.08 0.06 0.54 -0.75 4.49 4.41 1sgkA1 SER 414 HB2 0.12 0.05 0.16 -0.04 3.95 4.24 1sgkA1 SER 414 HB3 0.29 0.10 -0.13 -0.04 3.93 4.16 1sgkA1 GLY 415 H -0.17 0.23 0.23 -0.55 8.43 8.17 1sgkA1 GLY 415 HA2 -0.23 0.37 1.02 -0.51 4.01 4.66 1sgkA1 GLY 415 HA3 -0.06 -0.04 0.35 -0.51 4.01 3.75 1sgkA1 HIS 416 H -0.33 0.52 0.28 -0.55 8.41 8.33 1sgkA1 HIS 416 HA 0.08 0.06 0.92 -0.75 4.63 4.94 1sgkA1 HIS 416 HB2 0.14 -0.11 0.11 -0.04 3.26 3.36 1sgkA1 HIS 416 HB3 0.36 0.17 0.09 -0.04 3.20 3.77 1sgkA1 HIS 416 HD2 0.06 0.02 -0.36 -0.04 6.97 6.65 1sgkA1 HIS 416 HE1 -0.02 0.22 0.20 -0.04 7.75 8.11 1sgkA1 ASP 417 H 0.19 0.09 0.19 -0.55 8.40 8.32 1sgkA1 ASP 417 HA 0.12 0.38 1.07 -0.75 4.63 5.44 1sgkA1 ASP 417 HB2 0.15 -0.11 0.14 -0.04 2.71 2.84 1sgkA1 ASP 417 HB3 0.12 0.04 -0.05 -0.04 2.70 2.76 1sgkA1 ILE 418 H 0.03 0.64 0.33 -0.55 8.25 8.70 1sgkA1 ILE 418 HA -0.05 0.20 1.00 -0.75 4.18 4.59 1sgkA1 ILE 418 HB -0.15 -0.03 0.15 -0.04 1.89 1.82 1sgkA1 ILE 418 HG12 -0.92 0.04 -0.15 -0.04 1.49 0.42 1sgkA1 ILE 418 HG13 -0.15 -0.06 -0.49 -0.04 1.21 0.47 1sgkA1 ILE 418 HG23 -0.25 -0.00 -0.20 -0.04 0.93 0.43 1sgkA1 ILE 418 HD13 -0.51 0.00 -0.13 -0.04 0.88 0.20 1sgkA1 LYS 419 H 0.00 0.59 0.27 -0.55 8.42 8.73 1sgkA1 LYS 419 HA 0.04 0.17 0.93 -0.75 4.32 4.70 1sgkA1 LYS 419 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 1sgkA1 LYS 419 HB3 0.04 0.03 0.01 -0.04 1.79 1.83 1sgkA1 LYS 419 HG2 0.05 -0.03 -0.03 -0.04 1.46 1.41 1sgkA1 LYS 419 HG3 0.06 -0.02 -0.09 -0.04 1.46 1.38 1sgkA1 LYS 419 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1sgkA1 LYS 419 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1sgkA1 LYS 419 HE2 0.06 0.09 -0.08 -0.04 2.99 3.01 1sgkA1 LYS 419 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.88 1sgkA1 ILE 420 H 0.05 0.66 0.39 -0.55 8.25 8.80 1sgkA1 ILE 420 HA 0.04 0.31 1.13 -0.75 4.18 4.91 1sgkA1 ILE 420 HB 0.03 -0.09 0.01 -0.04 1.89 1.80 1sgkA1 ILE 420 HG12 -0.07 0.04 -0.18 -0.04 1.49 1.24 1sgkA1 ILE 420 HG13 -0.04 -0.02 -0.54 -0.04 1.21 0.57 1sgkA1 ILE 420 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 1sgkA1 ILE 420 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1sgkA1 THR 421 H 0.13 0.51 0.38 -0.55 8.28 8.75 1sgkA1 THR 421 HA 0.13 0.06 0.55 -0.75 4.39 4.37 1sgkA1 THR 421 HB 0.11 0.02 -0.11 -0.04 4.32 4.30 1sgkA1 THR 421 HG23 0.07 0.01 -0.17 -0.04 1.22 1.09 1sgkA1 ALA 422 H 0.08 0.28 0.14 -0.55 8.40 8.35 1sgkA1 ALA 422 HA 0.03 0.23 0.89 -0.75 4.34 4.72 1sgkA1 ALA 422 HB3 -0.10 0.01 -0.12 -0.04 1.41 1.17 1sgkA1 GLU 423 H -0.03 0.62 0.27 -0.55 8.60 8.90 1sgkA1 GLU 423 HA 0.01 0.09 0.42 -0.75 4.29 4.06 1sgkA1 GLU 423 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 1sgkA1 GLU 423 HB3 0.00 0.04 0.10 -0.04 1.99 2.08 1sgkA1 GLU 423 HG2 -0.05 0.03 0.22 -0.04 2.34 2.50 1sgkA1 GLU 423 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.16 1sgkA1 ASN 424 H -0.03 0.12 -0.12 -0.55 8.53 7.94 1sgkA1 ASN 424 HA -0.01 0.15 0.82 -0.75 4.76 4.97 1sgkA1 ASN 424 HB2 -0.02 0.07 -0.22 -0.04 2.88 2.67 1sgkA1 ASN 424 HB3 -0.03 -0.11 0.16 -0.04 2.79 2.77 1sgkA1 ASN 424 HD21 -0.02 0.00 0.01 -0.04 7.03 6.99 1sgkA1 ASN 424 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1sgkA1 THR 425 H -0.04 0.05 0.14 -0.55 8.28 7.88 1sgkA1 THR 425 HA -0.03 0.12 0.42 -0.75 4.39 4.15 1sgkA1 THR 425 HB -0.04 0.10 0.13 -0.04 4.32 4.46 1sgkA1 THR 425 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.20 1sgkA1 PRO 426 HA 0.06 0.26 0.51 -0.51 4.44 4.76 1sgkA1 PRO 426 HB2 -0.19 -0.02 0.10 -0.04 2.28 2.14 1sgkA1 PRO 426 HB3 -0.09 0.02 -0.06 -0.04 2.02 1.86 1sgkA1 PRO 426 HG2 -0.12 0.01 0.04 -0.04 2.03 1.92 1sgkA1 PRO 426 HG3 -0.05 0.08 -0.02 -0.04 2.03 2.00 1sgkA1 PRO 426 HD2 -0.06 0.07 0.19 -0.04 3.68 3.83 1sgkA1 PRO 426 HD3 -0.04 0.09 0.20 -0.04 3.65 3.86 1sgkA1 LEU 427 H 0.11 0.73 0.41 -0.55 8.37 9.08 1sgkA1 LEU 427 HA 0.18 0.14 0.86 -0.75 4.35 4.78 1sgkA1 LEU 427 HB2 -0.18 -0.01 0.10 -0.04 1.64 1.51 1sgkA1 LEU 427 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 1sgkA1 LEU 427 HG -0.10 0.07 -0.19 -0.04 1.64 1.38 1sgkA1 LEU 427 HD13 -0.38 -0.03 0.02 -0.04 0.93 0.50 1sgkA1 LEU 427 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.76 1sgkA1 PRO 428 HA -0.22 0.38 0.80 -0.51 4.44 4.89 1sgkA1 PRO 428 HB2 -0.15 0.07 -0.11 -0.04 2.28 2.05 1sgkA1 PRO 428 HB3 -0.50 0.01 0.04 -0.04 2.02 1.54 1sgkA1 PRO 428 HG2 0.19 -0.07 -0.04 -0.04 2.03 2.08 1sgkA1 PRO 428 HG3 0.13 0.01 0.06 -0.04 2.03 2.19 1sgkA1 PRO 428 HD2 0.33 0.01 0.27 -0.04 3.68 4.24 1sgkA1 PRO 428 HD3 0.26 0.21 0.22 -0.04 3.65 4.30 1sgkA1 ILE 429 H -0.12 0.55 0.20 -0.55 8.25 8.34 1sgkA1 ILE 429 HA -0.08 0.19 0.87 -0.75 4.18 4.41 1sgkA1 ILE 429 HB -0.05 -0.04 0.10 -0.04 1.89 1.86 1sgkA1 ILE 429 HG12 0.05 -0.01 -0.37 -0.04 1.49 1.12 1sgkA1 ILE 429 HG13 -0.00 -0.06 -0.18 -0.04 1.21 0.93 1sgkA1 ILE 429 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.72 1sgkA1 ILE 429 HD13 -0.12 0.02 -0.14 -0.04 0.88 0.59 1sgkA1 ALA 430 H -0.04 0.64 0.17 -0.55 8.40 8.62 1sgkA1 ALA 430 HA -0.01 0.07 0.72 -0.75 4.34 4.36 1sgkA1 ALA 430 HB3 0.07 -0.02 -0.01 -0.04 1.41 1.41 1sgkA1 GLY 431 H 0.03 0.33 0.21 -0.55 8.43 8.45 1sgkA1 GLY 431 HA2 -0.08 0.06 0.41 -0.51 4.01 3.88 1sgkA1 GLY 431 HA3 0.01 0.13 0.56 -0.51 4.01 4.20 1sgkA1 VAL 432 H 0.08 0.51 0.34 -0.55 8.24 8.62 1sgkA1 VAL 432 HA 0.02 0.25 0.85 -0.75 4.13 4.51 1sgkA1 VAL 432 HB -0.06 0.02 -0.21 -0.04 2.12 1.83 1sgkA1 VAL 432 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.74 1sgkA1 VAL 432 HG23 -0.08 0.01 -0.28 -0.04 0.95 0.56 1sgkA1 LEU 433 H -0.01 0.61 0.26 -0.55 8.37 8.69 1sgkA1 LEU 433 HA 0.13 0.14 0.78 -0.75 4.35 4.65 1sgkA1 LEU 433 HB2 -0.05 -0.09 0.23 -0.04 1.64 1.69 1sgkA1 LEU 433 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.58 1sgkA1 LEU 433 HG -0.11 -0.00 -0.11 -0.04 1.64 1.38 1sgkA1 LEU 433 HD13 -0.15 -0.00 -0.07 -0.04 0.93 0.67 1sgkA1 LEU 433 HD23 -0.17 0.00 -0.12 -0.04 0.89 0.57 1sgkA1 LEU 434 H 0.07 0.51 0.24 -0.55 8.37 8.65 1sgkA1 LEU 434 HA 0.10 0.21 1.00 -0.75 4.35 4.91 1sgkA1 LEU 434 HB2 0.07 -0.05 0.05 -0.04 1.64 1.66 1sgkA1 LEU 434 HB3 0.16 0.11 -0.01 -0.04 1.64 1.86 1sgkA1 LEU 434 HG -0.00 -0.01 -0.34 -0.04 1.64 1.24 1sgkA1 LEU 434 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.62 1sgkA1 LEU 434 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.68 1sgkA1 PRO 435 HA 0.07 0.27 0.73 -0.51 4.44 4.99 1sgkA1 PRO 435 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1sgkA1 PRO 435 HB3 0.21 0.10 0.12 -0.04 2.02 2.40 1sgkA1 PRO 435 HG2 -0.32 -0.01 -0.03 -0.04 2.03 1.62 1sgkA1 PRO 435 HG3 -0.37 0.05 -0.04 -0.04 2.03 1.63 1sgkA1 PRO 435 HD2 0.29 0.02 0.17 -0.04 3.68 4.12 1sgkA1 PRO 435 HD3 0.22 0.20 0.14 -0.04 3.65 4.16 1sgkA1 THR 436 H 0.01 0.53 0.32 -0.55 8.28 8.60 1sgkA1 THR 436 HA -0.03 0.28 0.66 -0.75 4.39 4.55 1sgkA1 THR 436 HB 0.03 -0.09 -0.02 -0.04 4.32 4.20 1sgkA1 THR 436 HG23 0.10 0.00 -0.24 -0.04 1.22 1.05 1sgkA1 ILE 437 H -0.04 0.68 0.14 -0.55 8.25 8.47 1sgkA1 ILE 437 HA -0.02 0.18 0.66 -0.75 4.18 4.24 1sgkA1 ILE 437 HB -0.08 -0.10 -0.03 -0.04 1.89 1.64 1sgkA1 ILE 437 HG12 -0.02 0.14 0.04 -0.04 1.49 1.60 1sgkA1 ILE 437 HG13 -0.05 0.08 -0.61 -0.04 1.21 0.58 1sgkA1 ILE 437 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.80 1sgkA1 ILE 437 HD13 -0.06 -0.02 -0.22 -0.04 0.88 0.53 1sgkA1 PRO 438 HA 0.00 -0.01 0.47 -0.51 4.44 4.40 1sgkA1 PRO 438 HB2 -0.01 0.02 0.13 -0.04 2.28 2.39 1sgkA1 PRO 438 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1sgkA1 PRO 438 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1sgkA1 PRO 438 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1sgkA1 PRO 438 HD2 -0.01 0.12 0.20 -0.04 3.68 3.96 1sgkA1 PRO 438 HD3 -0.00 0.21 0.11 -0.04 3.65 3.93 1sgkA1 GLY 439 H 0.00 0.15 0.16 -0.55 8.43 8.19 1sgkA1 GLY 439 HA2 -0.01 -0.04 0.46 -0.51 4.01 3.91 1sgkA1 GLY 439 HA3 -0.03 0.14 0.45 -0.51 4.01 4.07 1sgkA1 LYS 440 H -0.05 0.44 -0.51 -0.55 8.42 7.74 1sgkA1 LYS 440 HA -0.13 0.15 0.70 -0.75 4.32 4.28 1sgkA1 LYS 440 HB2 -0.08 -0.02 -0.05 -0.04 1.87 1.68 1sgkA1 LYS 440 HB3 -0.12 -0.01 -0.05 -0.04 1.79 1.58 1sgkA1 LYS 440 HG2 -0.08 0.20 -0.11 -0.04 1.46 1.43 1sgkA1 LYS 440 HG3 -0.06 -0.07 -0.06 -0.04 1.46 1.23 1sgkA1 LYS 440 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.49 1sgkA1 LYS 440 HD3 -0.05 -0.02 -0.39 -0.04 1.68 1.18 1sgkA1 LYS 440 HE2 -0.04 -0.09 -0.34 -0.04 2.99 2.49 1sgkA1 LYS 440 HE3 -0.03 -0.07 -0.09 -0.04 2.99 2.76 1sgkA1 LEU 441 H -0.08 0.68 -0.13 -0.55 8.37 8.30 1sgkA1 LEU 441 HA -0.17 0.18 0.56 -0.75 4.35 4.18 1sgkA1 LEU 441 HB2 -0.24 0.03 -0.30 -0.04 1.64 1.08 1sgkA1 LEU 441 HB3 -0.18 -0.20 0.06 -0.04 1.64 1.28 1sgkA1 LEU 441 HG -0.63 0.07 -0.17 -0.04 1.64 0.87 1sgkA1 LEU 441 HD13 -0.79 0.01 -0.05 -0.04 0.93 0.06 1sgkA1 LEU 441 HD23 -0.58 -0.02 -0.23 -0.04 0.89 0.02 1sgkA1 ASP 442 H 0.04 0.69 0.21 -0.55 8.40 8.79 1sgkA1 ASP 442 HA 0.08 0.12 0.93 -0.75 4.63 5.01 1sgkA1 ASP 442 HB2 0.12 0.11 0.10 -0.04 2.71 3.00 1sgkA1 ASP 442 HB3 0.08 0.02 0.07 -0.04 2.70 2.83 1sgkA1 VAL 443 H 0.10 0.13 0.13 -0.55 8.24 8.05 1sgkA1 VAL 443 HA 0.06 0.24 0.87 -0.75 4.13 4.55 1sgkA1 VAL 443 HB 0.03 -0.06 0.08 -0.04 2.12 2.12 1sgkA1 VAL 443 HG13 -0.09 -0.01 -0.29 -0.04 0.97 0.54 1sgkA1 VAL 443 HG23 0.07 0.03 -0.12 -0.04 0.95 0.89 1sgkA1 ASN 444 H -0.01 0.74 0.20 -0.55 8.53 8.92 1sgkA1 ASN 444 HA 0.00 0.09 0.66 -0.75 4.76 4.76 1sgkA1 ASN 444 HB2 0.05 0.05 -0.09 -0.04 2.88 2.86 1sgkA1 ASN 444 HB3 0.02 0.08 0.11 -0.04 2.79 2.96 1sgkA1 ASN 444 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.95 1sgkA1 ASN 444 HD22 0.01 0.07 -0.07 -0.04 7.74 7.71 1sgkA1 LYS 445 H -0.01 0.34 0.07 -0.55 8.42 8.27 1sgkA1 LYS 445 HA -0.03 0.07 0.34 -0.75 4.32 3.94 1sgkA1 LYS 445 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 1sgkA1 LYS 445 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.85 1sgkA1 LYS 445 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.39 1sgkA1 LYS 445 HG3 -0.03 0.06 0.10 -0.04 1.46 1.55 1sgkA1 LYS 445 HD2 -0.03 -0.58 0.18 -0.04 1.69 1.21 1sgkA1 LYS 445 HD3 -0.02 0.04 0.10 -0.04 1.68 1.76 1sgkA1 LYS 445 HE2 -0.02 0.00 0.09 -0.04 2.99 3.02 1sgkA1 LYS 445 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 1sgkA1 SER 446 H -0.01 -0.05 -0.54 -0.55 8.46 7.31 1sgkA1 SER 446 HA 0.00 0.16 0.54 -0.75 4.49 4.45 1sgkA1 SER 446 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.86 1sgkA1 SER 446 HB3 0.00 0.04 -0.05 -0.04 3.93 3.88 1sgkA1 LYS 447 H 0.03 0.25 -0.05 -0.55 8.42 8.09 1sgkA1 LYS 447 HA 0.13 0.21 0.83 -0.75 4.32 4.73 1sgkA1 LYS 447 HB2 0.08 -0.01 0.05 -0.04 1.87 1.95 1sgkA1 LYS 447 HB3 0.17 -0.00 0.09 -0.04 1.79 2.00 1sgkA1 LYS 447 HG2 0.06 0.05 -0.05 -0.04 1.46 1.48 1sgkA1 LYS 447 HG3 0.04 -0.09 -0.20 -0.04 1.46 1.16 1sgkA1 LYS 447 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1sgkA1 LYS 447 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1sgkA1 LYS 447 HE2 0.12 0.01 -0.04 -0.04 2.99 3.04 1sgkA1 LYS 447 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 1sgkA1 THR 448 H 0.03 0.17 -0.20 -0.55 8.28 7.73 1sgkA1 THR 448 HA -0.07 0.32 0.81 -0.75 4.39 4.70 1sgkA1 THR 448 HB -0.05 -0.02 0.09 -0.04 4.32 4.30 1sgkA1 THR 448 HG23 -0.13 0.01 -0.09 -0.04 1.22 0.96 1sgkA1 HIS 449 H -0.30 0.60 0.38 -0.55 8.41 8.54 1sgkA1 HIS 449 HA -0.02 0.07 0.56 -0.75 4.63 4.48 1sgkA1 HIS 449 HB2 -0.01 0.23 0.03 -0.04 3.26 3.48 1sgkA1 HIS 449 HB3 -0.00 0.07 -0.26 -0.04 3.20 2.96 1sgkA1 HIS 449 HD2 0.04 0.10 -0.41 -0.04 6.97 6.65 1sgkA1 HIS 449 HE1 -0.05 -0.06 -0.12 -0.04 7.75 7.48 1sgkA1 ILE 450 H 0.14 0.75 0.27 -0.55 8.25 8.86 1sgkA1 ILE 450 HA 0.02 0.21 1.01 -0.75 4.18 4.66 1sgkA1 ILE 450 HB -0.03 -0.00 -0.21 -0.04 1.89 1.61 1sgkA1 ILE 450 HG12 0.01 -0.01 -0.22 -0.04 1.49 1.23 1sgkA1 ILE 450 HG13 -0.00 -0.01 -0.18 -0.04 1.21 0.97 1sgkA1 ILE 450 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 1sgkA1 ILE 450 HD13 -0.03 0.00 -0.14 -0.04 0.88 0.67 1sgkA1 SER 451 H 0.10 0.61 0.28 -0.55 8.46 8.91 1sgkA1 SER 451 HA 0.07 0.36 0.86 -0.75 4.49 5.03 1sgkA1 SER 451 HB2 0.15 0.04 -0.04 -0.04 3.95 4.06 1sgkA1 SER 451 HB3 0.10 -0.01 0.18 -0.04 3.93 4.16 1sgkA1 VAL 452 H 0.02 0.72 0.19 -0.55 8.24 8.61 1sgkA1 VAL 452 HA -0.01 0.24 1.01 -0.75 4.13 4.62 1sgkA1 VAL 452 HB 0.01 0.00 0.22 -0.04 2.12 2.31 1sgkA1 VAL 452 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1sgkA1 VAL 452 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 1sgkA1 ASN 453 H -0.17 0.70 0.33 -0.55 8.53 8.85 1sgkA1 ASN 453 HA -0.30 0.02 0.37 -0.75 4.76 4.10 1sgkA1 ASN 453 HB2 -0.09 0.11 -0.06 -0.04 2.88 2.79 1sgkA1 ASN 453 HB3 -0.10 -0.00 0.30 -0.04 2.79 2.95 1sgkA1 ASN 453 HD21 -0.10 0.39 0.32 -0.04 7.03 7.60 1sgkA1 ASN 453 HD22 -0.07 -0.03 0.10 -0.04 7.74 7.70 1sgkA1 GLY 454 H -0.01 0.07 -0.51 -0.55 8.43 7.43 1sgkA1 GLY 454 HA2 0.01 -0.02 0.21 -0.51 4.01 3.70 1sgkA1 GLY 454 HA3 -0.00 0.19 0.63 -0.51 4.01 4.32 1sgkA1 ARG 455 H -0.02 0.66 -0.45 -0.55 8.46 8.10 1sgkA1 ARG 455 HA -0.01 0.08 0.64 -0.75 4.34 4.30 1sgkA1 ARG 455 HB2 -0.01 0.06 0.11 -0.04 1.90 2.01 1sgkA1 ARG 455 HB3 -0.00 -0.03 0.24 -0.04 1.80 1.97 1sgkA1 ARG 455 HG2 -0.01 0.02 -0.26 -0.04 1.67 1.39 1sgkA1 ARG 455 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 1sgkA1 ARG 455 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1sgkA1 ARG 455 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1sgkA1 LYS 456 H -0.04 0.21 0.14 -0.55 8.42 8.18 1sgkA1 LYS 456 HA 0.00 0.08 0.63 -0.75 4.32 4.28 1sgkA1 LYS 456 HB2 -0.14 -0.00 0.02 -0.04 1.87 1.71 1sgkA1 LYS 456 HB3 -0.11 -0.02 0.16 -0.04 1.79 1.78 1sgkA1 LYS 456 HG2 -0.22 -0.02 -0.22 -0.04 1.46 0.95 1sgkA1 LYS 456 HG3 -0.36 0.05 -0.22 -0.04 1.46 0.88 1sgkA1 LYS 456 HD2 -1.22 0.04 -0.13 -0.04 1.69 0.34 1sgkA1 LYS 456 HD3 -0.50 -0.03 -0.08 -0.04 1.68 1.03 1sgkA1 LYS 456 HE2 -0.18 -0.02 -0.01 -0.04 2.99 2.74 1sgkA1 LYS 456 HE3 -0.21 0.01 -0.05 -0.04 2.99 2.69 1sgkA1 ILE 457 H 0.04 0.79 0.47 -0.55 8.25 9.00 1sgkA1 ILE 457 HA -0.00 0.04 0.79 -0.75 4.18 4.25 1sgkA1 ILE 457 HB 0.02 0.08 0.25 -0.04 1.89 2.20 1sgkA1 ILE 457 HG12 0.00 -0.03 -0.08 -0.04 1.49 1.34 1sgkA1 ILE 457 HG13 0.01 0.05 -0.16 -0.04 1.21 1.06 1sgkA1 ILE 457 HG23 -0.01 0.05 0.03 -0.04 0.93 0.96 1sgkA1 ILE 457 HD13 0.01 0.00 -0.10 -0.04 0.88 0.76 1sgkA1 ARG 458 H -0.00 0.11 0.19 -0.55 8.46 8.20 1sgkA1 ARG 458 HA 0.05 0.21 0.79 -0.75 4.34 4.64 1sgkA1 ARG 458 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 1sgkA1 ARG 458 HB3 -0.01 0.08 0.06 -0.04 1.80 1.89 1sgkA1 ARG 458 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.57 1sgkA1 ARG 458 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.63 1sgkA1 ARG 458 HD2 0.01 0.04 0.17 -0.04 3.22 3.40 1sgkA1 ARG 458 HD3 0.04 0.05 0.03 -0.04 3.22 3.31 1sgkA1 MET 459 H -0.00 0.35 0.26 -0.55 8.47 8.53 1sgkA1 MET 459 HA -0.06 0.27 1.04 -0.75 4.52 5.02 1sgkA1 MET 459 HB2 -0.05 0.02 -0.05 -0.04 2.15 2.03 1sgkA1 MET 459 HB3 -0.09 -0.06 -0.22 -0.04 2.03 1.62 1sgkA1 MET 459 HG2 0.00 0.02 -0.21 -0.04 2.63 2.40 1sgkA1 MET 459 HG3 -0.05 -0.04 -0.39 -0.04 2.56 2.04 1sgkA1 MET 459 HE3 -0.09 0.00 -0.34 -0.04 2.10 1.63 1sgkA1 ARG 460 H -0.10 0.74 0.24 -0.55 8.46 8.79 1sgkA1 ARG 460 HA -0.05 0.09 0.83 -0.75 4.34 4.46 1sgkA1 ARG 460 HB2 -0.06 -0.01 0.08 -0.04 1.90 1.87 1sgkA1 ARG 460 HB3 -0.05 0.00 0.02 -0.04 1.80 1.74 1sgkA1 ARG 460 HG2 -0.09 0.28 0.09 -0.04 1.67 1.91 1sgkA1 ARG 460 HG3 -0.11 -0.07 0.14 -0.04 1.67 1.59 1sgkA1 ARG 460 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1sgkA1 ARG 460 HD3 -0.04 -0.03 -0.06 -0.04 3.22 3.05 1sgkA1 CYS 461 H -0.05 0.18 0.08 -0.55 8.50 8.16 1sgkA1 CYS 461 HA -0.12 0.29 1.15 -0.75 4.58 5.15 1sgkA1 CYS 461 HB2 -0.04 -0.05 0.07 -0.04 2.97 2.91 1sgkA1 CYS 461 HB3 -0.03 0.03 -0.22 -0.04 2.97 2.70 1sgkA1 ARG 462 H -0.03 0.96 0.38 -0.55 8.46 9.21 1sgkA1 ARG 462 HA 0.01 0.12 1.08 -0.75 4.34 4.80 1sgkA1 ARG 462 HB2 0.03 0.01 0.10 -0.04 1.90 2.00 1sgkA1 ARG 462 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 1sgkA1 ARG 462 HG2 0.07 0.08 0.12 -0.04 1.67 1.90 1sgkA1 ARG 462 HG3 0.12 -0.08 -0.01 -0.04 1.67 1.65 1sgkA1 ARG 462 HD2 0.07 0.06 -0.01 -0.04 3.22 3.30 1sgkA1 ARG 462 HD3 0.06 -0.03 -0.00 -0.04 3.22 3.21 1sgkA1 ALA 463 H 0.02 0.09 0.20 -0.55 8.40 8.17 1sgkA1 ALA 463 HA 0.04 0.05 0.62 -0.75 4.34 4.29 1sgkA1 ALA 463 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 1sgkA1 ILE 464 H 0.03 0.41 0.41 -0.55 8.25 8.55 1sgkA1 ILE 464 HA 0.02 0.09 0.72 -0.75 4.18 4.26 1sgkA1 ILE 464 HB 0.05 0.07 -0.09 -0.04 1.89 1.88 1sgkA1 ILE 464 HG12 0.02 -0.06 0.10 -0.04 1.49 1.50 1sgkA1 ILE 464 HG13 0.07 0.14 -0.15 -0.04 1.21 1.23 1sgkA1 ILE 464 HG23 -0.01 -0.08 -0.01 -0.04 0.93 0.79 1sgkA1 ILE 464 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1sgkA1 ASP 465 H 0.00 0.15 0.16 -0.55 8.40 8.16 1sgkA1 ASP 465 HA 0.01 0.05 0.80 -0.75 4.63 4.74 1sgkA1 ASP 465 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 1sgkA1 ASP 465 HB3 0.00 0.01 0.12 -0.04 2.70 2.78 1sgkA1 GLY 466 H 0.00 0.11 0.21 -0.55 8.43 8.21 1sgkA1 GLY 466 HA2 0.00 0.03 0.31 -0.51 4.01 3.85 1sgkA1 GLY 466 HA3 0.00 0.19 0.65 -0.51 4.01 4.34 1sgkA1 ASP 467 H 0.01 0.05 0.05 -0.55 8.40 7.96 1sgkA1 ASP 467 HA 0.02 -0.03 0.33 -0.75 4.63 4.19 1sgkA1 ASP 467 HB2 0.01 0.17 0.49 -0.04 2.71 3.34 1sgkA1 ASP 467 HB3 0.01 0.35 0.40 -0.04 2.70 3.41 1sgkA1 VAL 468 H 0.02 0.16 -0.21 -0.55 8.24 7.66 1sgkA1 VAL 468 HA 0.04 0.41 0.77 -0.75 4.13 4.60 1sgkA1 VAL 468 HB 0.01 -0.05 -0.14 -0.04 2.12 1.89 1sgkA1 VAL 468 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.71 1sgkA1 VAL 468 HG23 0.01 0.01 -0.36 -0.04 0.95 0.57 1sgkA1 THR 469 H 0.07 0.58 0.18 -0.55 8.28 8.56 1sgkA1 THR 469 HA 0.07 0.16 1.08 -0.75 4.39 4.94 1sgkA1 THR 469 HB 0.04 -0.08 -0.12 -0.04 4.32 4.13 1sgkA1 THR 469 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 1sgkA1 PHE 470 H 0.18 0.56 0.23 -0.55 8.34 8.76 1sgkA1 PHE 470 HA -0.03 0.21 0.94 -0.75 4.62 4.99 1sgkA1 PHE 470 HB2 -0.02 -0.04 0.02 -0.04 3.15 3.07 1sgkA1 PHE 470 HB3 -0.02 -0.01 0.14 -0.04 3.06 3.13 1sgkA1 PHE 470 HD2 -0.03 0.08 -0.08 -0.04 7.28 7.20 1sgkA1 PHE 470 HE2 -0.04 -0.09 -0.17 -0.04 7.38 7.03 1sgkA1 PHE 470 HZ -0.05 0.02 -0.30 -0.04 7.32 6.95 1sgkA1 CYS 471 H -0.05 0.62 0.37 -0.55 8.50 8.89 1sgkA1 CYS 471 HA -0.25 0.15 0.93 -0.75 4.58 4.65 1sgkA1 CYS 471 HB2 -0.11 0.01 0.08 -0.04 2.97 2.91 1sgkA1 CYS 471 HB3 -0.14 0.01 -0.19 -0.04 2.97 2.60 1sgkA1 ARG 472 H -0.31 0.54 0.24 -0.55 8.46 8.38 1sgkA1 ARG 472 HA -0.35 0.27 1.13 -0.75 4.34 4.64 1sgkA1 ARG 472 HB2 -0.26 -0.04 0.16 -0.04 1.90 1.71 1sgkA1 ARG 472 HB3 -0.19 0.13 0.10 -0.04 1.80 1.80 1sgkA1 ARG 472 HG2 -0.40 0.27 0.06 -0.04 1.67 1.56 1sgkA1 ARG 472 HG3 -1.26 -0.13 -0.27 -0.04 1.67 -0.03 1sgkA1 ARG 472 HD2 -0.14 -0.05 -0.02 -0.04 3.22 2.97 1sgkA1 ARG 472 HD3 -0.08 0.02 0.01 -0.04 3.22 3.13 1sgkA1 PRO 473 HA -0.06 0.13 0.55 -0.51 4.44 4.55 1sgkA1 PRO 473 HB2 -0.04 0.18 0.06 -0.04 2.28 2.43 1sgkA1 PRO 473 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.92 1sgkA1 PRO 473 HG2 -0.07 -0.01 0.12 -0.04 2.03 2.04 1sgkA1 PRO 473 HG3 -0.07 0.10 0.09 -0.04 2.03 2.11 1sgkA1 PRO 473 HD2 -0.12 0.40 0.24 -0.04 3.68 4.16 1sgkA1 PRO 473 HD3 -0.10 0.02 -0.03 -0.04 3.65 3.50 1sgkA1 LYS 474 H -0.03 0.73 0.34 -0.55 8.42 8.90 1sgkA1 LYS 474 HA -0.04 0.09 0.48 -0.75 4.32 4.10 1sgkA1 LYS 474 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.87 1sgkA1 LYS 474 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.79 1sgkA1 LYS 474 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.30 1sgkA1 LYS 474 HG3 -0.04 0.03 -0.17 -0.04 1.46 1.24 1sgkA1 LYS 474 HD2 -0.03 0.06 -0.30 -0.04 1.69 1.38 1sgkA1 LYS 474 HD3 -0.02 -0.07 -0.17 -0.04 1.68 1.38 1sgkA1 LYS 474 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1sgkA1 LYS 474 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1sgkA1 SER 475 H -0.02 0.19 -0.30 -0.55 8.46 7.78 1sgkA1 SER 475 HA -0.00 0.16 0.73 -0.75 4.49 4.62 1sgkA1 SER 475 HB2 -0.00 -0.07 -0.03 -0.04 3.95 3.81 1sgkA1 SER 475 HB3 0.01 0.09 0.01 -0.04 3.93 4.01 1sgkA1 PRO 476 HA -0.06 0.10 0.49 -0.51 4.44 4.45 1sgkA1 PRO 476 HB2 0.15 -0.01 0.01 -0.04 2.28 2.39 1sgkA1 PRO 476 HB3 0.03 0.03 0.02 -0.04 2.02 2.07 1sgkA1 PRO 476 HG2 0.07 0.01 0.05 -0.04 2.03 2.12 1sgkA1 PRO 476 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 1sgkA1 PRO 476 HD2 0.04 0.07 0.17 -0.04 3.68 3.92 1sgkA1 PRO 476 HD3 0.02 0.15 0.15 -0.04 3.65 3.92 1sgkA1 VAL 477 H -0.16 0.24 0.22 -0.55 8.24 7.98 1sgkA1 VAL 477 HA 0.01 0.17 0.90 -0.75 4.13 4.46 1sgkA1 VAL 477 HB -0.08 0.08 0.20 -0.04 2.12 2.28 1sgkA1 VAL 477 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.65 1sgkA1 VAL 477 HG23 -0.02 0.04 -0.08 -0.04 0.95 0.84 1sgkA1 TYR 478 H 0.15 0.27 0.09 -0.55 8.29 8.25 1sgkA1 TYR 478 HA 0.07 0.25 0.63 -0.75 4.56 4.75 1sgkA1 TYR 478 HB2 0.02 -0.02 -0.08 -0.04 3.06 2.94 1sgkA1 TYR 478 HB3 0.03 -0.01 -0.21 -0.04 2.98 2.75 1sgkA1 TYR 478 HD2 0.03 0.00 -0.49 -0.04 7.15 6.65 1sgkA1 TYR 478 HE2 0.02 0.00 -0.11 -0.04 6.85 6.73 1sgkA1 VAL 479 H 0.20 0.73 0.29 -0.55 8.24 8.90 1sgkA1 VAL 479 HA 0.10 0.16 0.71 -0.75 4.13 4.35 1sgkA1 VAL 479 HB 0.12 -0.04 0.10 -0.04 2.12 2.26 1sgkA1 VAL 479 HG13 0.09 -0.02 -0.35 -0.04 0.97 0.65 1sgkA1 VAL 479 HG23 0.22 0.01 -0.22 -0.04 0.95 0.92 1sgkA1 GLY 480 H 0.08 0.78 0.38 -0.55 8.43 9.12 1sgkA1 GLY 480 HA2 0.03 -0.08 0.20 -0.51 4.01 3.64 1sgkA1 GLY 480 HA3 0.03 0.20 0.35 -0.51 4.01 4.07 1sgkA1 ASN 481 H 0.01 0.56 0.10 -0.55 8.53 8.66 1sgkA1 ASN 481 HA 0.04 0.03 0.54 -0.75 4.76 4.61 1sgkA1 ASN 481 HB2 0.01 0.15 0.13 -0.04 2.88 3.13 1sgkA1 ASN 481 HB3 0.01 -0.01 0.19 -0.04 2.79 2.94 1sgkA1 ASN 481 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1sgkA1 ASN 481 HD22 0.01 0.07 0.10 -0.04 7.74 7.87 1sgkA1 GLY 482 H 0.07 0.16 0.22 -0.55 8.43 8.34 1sgkA1 GLY 482 HA2 0.08 -0.03 0.34 -0.51 4.01 3.89 1sgkA1 GLY 482 HA3 0.04 0.15 0.55 -0.51 4.01 4.23 1sgkA1 VAL 483 H 0.06 0.50 -0.40 -0.55 8.24 7.85 1sgkA1 VAL 483 HA -0.08 0.15 0.92 -0.75 4.13 4.37 1sgkA1 VAL 483 HB 0.04 -0.14 -0.08 -0.04 2.12 1.90 1sgkA1 VAL 483 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1sgkA1 VAL 483 HG23 -0.00 0.02 -0.26 -0.04 0.95 0.67 1sgkA1 HIS 484 H -0.44 0.18 0.22 -0.55 8.41 7.84 1sgkA1 HIS 484 HA 0.05 0.24 1.18 -0.75 4.63 5.35 1sgkA1 HIS 484 HB2 0.04 0.10 0.13 -0.04 3.26 3.48 1sgkA1 HIS 484 HB3 0.04 0.02 -0.02 -0.04 3.20 3.19 1sgkA1 HIS 484 HD2 0.03 -0.02 -0.15 -0.04 6.97 6.79 1sgkA1 HIS 484 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.69 1sgkA1 ALA 485 H 0.13 0.76 0.47 -0.55 8.40 9.21 1sgkA1 ALA 485 HA 0.07 0.32 1.21 -0.75 4.34 5.19 1sgkA1 ALA 485 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.31 1sgkA1 ASN 486 H 0.06 0.48 0.30 -0.55 8.53 8.82 1sgkA1 ASN 486 HA 0.05 0.30 0.98 -0.75 4.76 5.33 1sgkA1 ASN 486 HB2 0.09 0.01 -0.02 -0.04 2.88 2.92 1sgkA1 ASN 486 HB3 0.08 -0.07 0.18 -0.04 2.79 2.94 1sgkA1 ASN 486 HD21 0.11 -0.02 -0.18 -0.04 7.03 6.90 1sgkA1 ASN 486 HD22 0.08 -0.05 -0.15 -0.04 7.74 7.57 1sgkA1 LEU 487 H -0.01 0.62 0.29 -0.55 8.37 8.72 1sgkA1 LEU 487 HA -0.05 0.15 0.92 -0.75 4.35 4.61 1sgkA1 LEU 487 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.55 1sgkA1 LEU 487 HB3 -0.09 -0.01 0.18 -0.04 1.64 1.68 1sgkA1 LEU 487 HG -0.11 -0.03 -0.35 -0.04 1.64 1.11 1sgkA1 LEU 487 HD13 -0.10 0.06 -0.16 -0.04 0.93 0.68 1sgkA1 LEU 487 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1sgkA1 HIS 488 H -0.20 0.80 0.36 -0.55 8.41 8.82 1sgkA1 HIS 488 HA -0.08 0.27 1.06 -0.75 4.63 5.12 1sgkA1 HIS 488 HB2 -0.18 -0.06 -0.06 -0.04 3.26 2.93 1sgkA1 HIS 488 HB3 -0.83 0.01 0.16 -0.04 3.20 2.49 1sgkA1 HIS 488 HD2 -0.10 0.45 -0.01 -0.04 6.97 7.27 1sgkA1 HIS 488 HE1 -0.01 -0.06 -0.08 -0.04 7.75 7.56 1sgkA1 VAL 489 H -0.24 0.69 0.28 -0.55 8.24 8.43 1sgkA1 VAL 489 HA -0.29 0.08 0.84 -0.75 4.13 4.01 1sgkA1 VAL 489 HB -0.20 0.01 0.07 -0.04 2.12 1.96 1sgkA1 VAL 489 HG13 -0.79 0.00 -0.17 -0.04 0.97 -0.03 1sgkA1 VAL 489 HG23 -0.14 0.02 -0.14 -0.04 0.95 0.65 1sgkA1 ALA 490 H -0.28 0.18 0.06 -0.55 8.40 7.81 1sgkA1 ALA 490 HA -0.12 0.37 1.09 -0.75 4.34 4.91 1sgkA1 ALA 490 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 1sgkA1 PHE 491 H 0.16 0.46 0.22 -0.55 8.34 8.62 1sgkA1 PHE 491 HA 0.02 0.19 1.00 -0.75 4.62 5.07 1sgkA1 PHE 491 HB2 0.06 -0.03 0.03 -0.04 3.15 3.17 1sgkA1 PHE 491 HB3 -0.04 0.05 -0.03 -0.04 3.06 3.00 1sgkA1 PHE 491 HD2 -0.14 0.04 -0.23 -0.04 7.28 6.91 1sgkA1 PHE 491 HE2 -0.25 0.11 -0.13 -0.04 7.38 7.06 1sgkA1 PHE 491 HZ -0.17 -0.01 -0.06 -0.04 7.32 7.04 1sgkA1 HIS 492 H 0.25 0.78 0.34 -0.55 8.41 9.23 1sgkA1 HIS 492 HA 0.08 0.26 1.02 -0.75 4.63 5.24 1sgkA1 HIS 492 HB2 0.06 -0.04 -0.19 -0.04 3.26 3.05 1sgkA1 HIS 492 HB3 0.05 -0.08 -0.07 -0.04 3.20 3.05 1sgkA1 HIS 492 HD2 0.06 -0.03 -0.19 -0.04 6.97 6.77 1sgkA1 HIS 492 HE1 0.02 -0.04 -0.14 -0.04 7.75 7.55 1sgkA1 ARG 493 H -0.53 0.90 0.38 -0.55 8.46 8.66 1sgkA1 ARG 493 HA -0.20 0.17 0.99 -0.75 4.34 4.54 1sgkA1 ARG 493 HB2 -0.40 -0.10 0.29 -0.04 1.90 1.65 1sgkA1 ARG 493 HB3 -0.30 0.14 0.24 -0.04 1.80 1.83 1sgkA1 ARG 493 HG2 -0.32 0.39 0.04 -0.04 1.67 1.74 1sgkA1 ARG 493 HG3 -0.24 -0.22 -0.36 -0.04 1.67 0.81 1sgkA1 ARG 493 HD2 -0.90 -0.10 -0.22 -0.04 3.22 1.95 1sgkA1 ARG 493 HD3 -1.09 0.05 0.04 -0.04 3.22 2.18 1sgkA1 SER 494 H -0.11 0.37 0.32 -0.55 8.46 8.49 1sgkA1 SER 494 HA -0.07 0.11 0.75 -0.75 4.49 4.53 1sgkA1 SER 494 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1sgkA1 SER 494 HB3 0.08 -0.01 0.08 -0.04 3.93 4.05 1sgkA1 SER 495 H -0.10 0.35 0.04 -0.55 8.46 8.20 1sgkA1 SER 495 HA -0.04 0.13 0.76 -0.75 4.49 4.58 1sgkA1 SER 495 HB2 -0.04 -0.01 -0.05 -0.04 3.95 3.81 1sgkA1 SER 495 HB3 -0.07 0.06 -0.13 -0.04 3.93 3.75 1sgkA1 SER 496 H -0.03 0.14 0.05 -0.55 8.46 8.07 1sgkA1 SER 496 HA -0.07 0.15 0.16 -0.75 4.49 3.97 1sgkA1 SER 496 HB2 0.02 0.11 -0.05 -0.04 3.95 3.99 1sgkA1 SER 496 HB3 0.02 -0.04 -0.07 -0.04 3.93 3.80 1sgkA1 GLU 497 H -0.05 -0.06 -0.35 -0.55 8.60 7.60 1sgkA1 GLU 497 HA -0.02 0.04 0.40 -0.75 4.29 3.96 1sgkA1 GLU 497 HB2 -0.04 -0.03 -0.04 -0.04 2.09 1.94 1sgkA1 GLU 497 HB3 -0.03 0.10 -0.07 -0.04 1.99 1.96 1sgkA1 GLU 497 HG2 -0.02 -0.10 -0.00 -0.04 2.34 2.17 1sgkA1 GLU 497 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1sgkA1 LYS 498 H -0.01 0.08 0.12 -0.55 8.42 8.05 1sgkA1 LYS 498 HA -0.05 -0.02 0.40 -0.75 4.32 3.90 1sgkA1 LYS 498 HB2 0.02 -0.04 0.02 -0.04 1.87 1.82 1sgkA1 LYS 498 HB3 0.01 0.12 -0.04 -0.04 1.79 1.84 1sgkA1 LYS 498 HG2 0.01 -0.00 -0.15 -0.04 1.46 1.27 1sgkA1 LYS 498 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 1sgkA1 LYS 498 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 1sgkA1 LYS 498 HD3 0.02 0.08 -0.07 -0.04 1.68 1.67 1sgkA1 LYS 498 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1sgkA1 LYS 498 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1sgkA1 ILE 499 H -0.05 0.08 0.11 -0.55 8.25 7.84 1sgkA1 ILE 499 HA -0.02 0.05 0.47 -0.75 4.18 3.92 1sgkA1 ILE 499 HB -0.06 -0.02 0.03 -0.04 1.89 1.80 1sgkA1 ILE 499 HG12 -0.10 -0.04 -0.11 -0.04 1.49 1.20 1sgkA1 ILE 499 HG13 -0.13 -0.00 -0.00 -0.04 1.21 1.03 1sgkA1 ILE 499 HG23 -0.04 -0.01 -0.30 -0.04 0.93 0.54 1sgkA1 ILE 499 HD13 -0.19 0.04 -0.16 -0.04 0.88 0.53 1sgkA1 HIS 500 H 0.08 0.14 0.15 -0.55 8.41 8.24 1sgkA1 HIS 500 HA -0.01 0.21 0.80 -0.75 4.63 4.87 1sgkA1 HIS 500 HB2 -0.02 0.12 -0.01 -0.04 3.26 3.32 1sgkA1 HIS 500 HB3 -0.01 -0.05 0.09 -0.04 3.20 3.18 1sgkA1 HIS 500 HD2 -0.01 0.08 0.03 -0.04 6.97 7.03 1sgkA1 HIS 500 HE1 -0.00 0.06 0.00 -0.04 7.75 7.77 1sgkA1 SER 501 H -0.58 0.21 0.11 -0.55 8.46 7.65 1sgkA1 SER 501 HA -0.11 0.11 0.29 -0.75 4.49 4.02 1sgkA1 SER 501 HB2 -0.13 0.10 0.02 -0.04 3.95 3.90 1sgkA1 SER 501 HB3 -0.17 0.05 0.11 -0.04 3.93 3.88 1sgkA1 ASN 502 H -0.15 -0.01 -0.33 -0.55 8.53 7.49 1sgkA1 ASN 502 HA 0.02 0.14 0.34 -0.75 4.76 4.50 1sgkA1 ASN 502 HB2 0.31 -0.06 0.00 -0.04 2.88 3.09 1sgkA1 ASN 502 HB3 0.10 0.04 0.00 -0.04 2.79 2.89 1sgkA1 ASN 502 HD21 0.10 0.00 -0.01 -0.04 7.03 7.09 1sgkA1 ASN 502 HD22 0.08 0.02 -0.00 -0.04 7.74 7.79 1sgkA1 GLU 503 H 0.06 0.41 -0.25 -0.55 8.60 8.27 1sgkA1 GLU 503 HA 0.03 0.06 0.41 -0.75 4.29 4.03 1sgkA1 GLU 503 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 1sgkA1 GLU 503 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1sgkA1 GLU 503 HG2 0.07 -0.03 -0.01 -0.04 2.34 2.32 1sgkA1 GLU 503 HG3 0.11 0.04 0.16 -0.04 2.34 2.61 1sgkA1 ILE 504 H -0.00 0.25 -0.42 -0.55 8.25 7.52 1sgkA1 ILE 504 HA 0.03 0.06 0.71 -0.75 4.18 4.22 1sgkA1 ILE 504 HB 0.02 -0.09 -0.10 -0.04 1.89 1.68 1sgkA1 ILE 504 HG12 0.24 -0.05 -0.14 -0.04 1.49 1.50 1sgkA1 ILE 504 HG13 0.15 0.12 -0.22 -0.04 1.21 1.22 1sgkA1 ILE 504 HG23 0.01 0.05 0.00 -0.04 0.93 0.95 1sgkA1 ILE 504 HD13 0.04 -0.00 -0.10 -0.04 0.88 0.78 1sgkA1 SER 505 H 0.03 0.23 0.20 -0.55 8.46 8.37 1sgkA1 SER 505 HA 0.01 0.06 0.48 -0.75 4.49 4.28 1sgkA1 SER 505 HB2 0.01 -0.06 0.08 -0.04 3.95 3.93 1sgkA1 SER 505 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 1sgkA1 SER 506 H 0.04 0.17 0.11 -0.55 8.46 8.23 1sgkA1 SER 506 HA -0.02 0.16 0.83 -0.75 4.49 4.71 1sgkA1 SER 506 HB2 0.00 0.06 0.03 -0.04 3.95 3.99 1sgkA1 SER 506 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 1sgkA1 ASP 507 H -0.10 0.15 0.06 -0.55 8.40 7.97 1sgkA1 ASP 507 HA -0.66 0.19 0.70 -0.75 4.63 4.11 1sgkA1 ASP 507 HB2 -0.32 0.09 0.19 -0.04 2.71 2.64 1sgkA1 ASP 507 HB3 -0.13 0.02 0.02 -0.04 2.70 2.57 1sgkA1 SER 508 H -0.23 0.23 -0.39 -0.55 8.46 7.53 1sgkA1 SER 508 HA -0.39 0.18 0.82 -0.75 4.49 4.35 1sgkA1 SER 508 HB2 -1.01 0.00 -0.27 -0.04 3.95 2.63 1sgkA1 SER 508 HB3 -0.65 0.01 -0.41 -0.04 3.93 2.83 1sgkA1 ILE 509 H -0.01 0.76 0.33 -0.55 8.25 8.78 1sgkA1 ILE 509 HA 0.07 0.23 0.87 -0.75 4.18 4.60 1sgkA1 ILE 509 HB -0.11 0.03 0.17 -0.04 1.89 1.94 1sgkA1 ILE 509 HG12 0.17 0.02 0.10 -0.04 1.49 1.74 1sgkA1 ILE 509 HG13 0.42 -0.01 -0.07 -0.04 1.21 1.51 1sgkA1 ILE 509 HG23 -0.13 -0.01 -0.16 -0.04 0.93 0.59 1sgkA1 ILE 509 HD13 0.34 -0.01 -0.07 -0.04 0.88 1.11 1sgkA1 GLY 510 H -0.08 0.50 0.22 -0.55 8.43 8.52 1sgkA1 GLY 510 HA2 -0.29 0.29 1.10 -0.51 4.01 4.60 1sgkA1 GLY 510 HA3 -0.17 -0.03 0.29 -0.51 4.01 3.59 1sgkA1 VAL 511 H -0.28 0.63 0.27 -0.55 8.24 8.31 1sgkA1 VAL 511 HA -0.12 0.11 0.83 -0.75 4.13 4.19 1sgkA1 VAL 511 HB -0.25 -0.04 0.10 -0.04 2.12 1.90 1sgkA1 VAL 511 HG13 -0.17 0.01 -0.10 -0.04 0.97 0.68 1sgkA1 VAL 511 HG23 -0.22 -0.00 -0.08 -0.04 0.95 0.61 1sgkA1 LEU 512 H -0.07 0.62 0.33 -0.55 8.37 8.70 1sgkA1 LEU 512 HA -0.16 0.31 1.07 -0.75 4.35 4.82 1sgkA1 LEU 512 HB2 0.02 -0.13 0.09 -0.04 1.64 1.58 1sgkA1 LEU 512 HB3 -0.07 0.08 -0.03 -0.04 1.64 1.58 1sgkA1 LEU 512 HG -0.20 -0.03 -0.15 -0.04 1.64 1.22 1sgkA1 LEU 512 HD13 -0.15 0.01 -0.24 -0.04 0.93 0.51 1sgkA1 LEU 512 HD23 -0.06 -0.02 -0.30 -0.04 0.89 0.47 1sgkA1 GLY 513 H -0.24 0.81 0.28 -0.55 8.43 8.73 1sgkA1 GLY 513 HA2 -0.24 0.26 0.82 -0.51 4.01 4.34 1sgkA1 GLY 513 HA3 -0.47 -0.05 0.42 -0.51 4.01 3.40 1sgkA1 TYR 514 H 0.23 0.13 0.18 -0.55 8.29 8.27 1sgkA1 TYR 514 HA 0.05 0.07 0.40 -0.75 4.56 4.33 1sgkA1 TYR 514 HB2 0.07 0.01 0.12 -0.04 3.06 3.23 1sgkA1 TYR 514 HB3 0.13 0.05 0.19 -0.04 2.98 3.32 1sgkA1 TYR 514 HD2 0.12 0.05 -0.26 -0.04 7.15 7.02 1sgkA1 TYR 514 HE2 0.01 0.10 -0.00 -0.04 6.85 6.91 1sgkA1 GLN 515 H 0.22 0.14 0.18 -0.55 8.47 8.46 1sgkA1 GLN 515 HA 0.07 0.22 0.93 -0.75 4.36 4.84 1sgkA1 GLN 515 HB2 0.06 0.03 -0.03 -0.04 2.15 2.16 1sgkA1 GLN 515 HB3 0.09 -0.04 0.10 -0.04 2.02 2.12 1sgkA1 GLN 515 HG2 0.06 -0.05 -0.44 -0.04 2.40 1.93 1sgkA1 GLN 515 HG3 0.03 0.07 -0.27 -0.04 2.39 2.18 1sgkA1 GLN 515 HE21 0.04 0.00 -0.06 -0.04 6.97 6.90 1sgkA1 GLN 515 HE22 0.05 -0.03 -0.10 -0.04 7.69 7.56 1sgkA1 LYS 516 H 0.08 0.98 0.40 -0.55 8.42 9.33 1sgkA1 LYS 516 HA 0.11 0.10 0.82 -0.75 4.32 4.60 1sgkA1 LYS 516 HB2 0.11 -0.08 -0.00 -0.04 1.87 1.86 1sgkA1 LYS 516 HB3 0.28 0.04 -0.10 -0.04 1.79 1.97 1sgkA1 LYS 516 HG2 0.09 0.07 -0.01 -0.04 1.46 1.57 1sgkA1 LYS 516 HG3 0.06 0.01 0.12 -0.04 1.46 1.60 1sgkA1 LYS 516 HD2 0.09 -0.06 -0.05 -0.04 1.69 1.63 1sgkA1 LYS 516 HD3 0.18 -0.01 -0.08 -0.04 1.68 1.73 1sgkA1 LYS 516 HE2 -0.05 0.01 -0.32 -0.04 2.99 2.58 1sgkA1 LYS 516 HE3 0.02 0.01 -0.19 -0.04 2.99 2.79 1sgkA1 THR 517 H 0.05 0.16 0.05 -0.55 8.28 7.99 1sgkA1 THR 517 HA 0.03 0.19 0.38 -0.75 4.39 4.25 1sgkA1 THR 517 HB 0.04 0.04 -0.17 -0.04 4.32 4.20 1sgkA1 THR 517 HG23 0.04 0.00 -0.09 -0.04 1.22 1.12 1sgkA1 VAL 518 H 0.02 0.21 -0.58 -0.55 8.24 7.35 1sgkA1 VAL 518 HA -0.03 -0.04 0.39 -0.75 4.13 3.70 1sgkA1 VAL 518 HB 0.01 0.08 0.06 -0.04 2.12 2.23 1sgkA1 VAL 518 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1sgkA1 VAL 518 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 1sgkA1 ASP 519 H -0.16 0.11 0.20 -0.55 8.40 8.00 1sgkA1 ASP 519 HA -0.40 0.02 0.33 -0.75 4.63 3.82 1sgkA1 ASP 519 HB2 -0.08 -0.05 -0.19 -0.04 2.71 2.35 1sgkA1 ASP 519 HB3 -0.07 0.15 0.17 -0.04 2.70 2.92 1sgkA1 HIS 520 H -0.18 0.16 -0.15 -0.55 8.41 7.69 1sgkA1 HIS 520 HA 0.01 0.01 0.27 -0.75 4.63 4.17 1sgkA1 HIS 520 HB2 0.01 0.14 0.15 -0.04 3.26 3.52 1sgkA1 HIS 520 HB3 0.01 -0.05 0.13 -0.04 3.20 3.25 1sgkA1 HIS 520 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 1sgkA1 HIS 520 HE1 0.01 0.00 -0.05 -0.04 7.75 7.66 1sgkA1 THR 521 H -0.01 0.31 -1.00 -0.55 8.28 7.03 1sgkA1 THR 521 HA 0.04 0.10 0.79 -0.75 4.39 4.56 1sgkA1 THR 521 HB 0.00 0.03 -0.11 -0.04 4.32 4.20 1sgkA1 THR 521 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 1sgkA1 LYS 522 H 0.02 0.12 0.03 -0.55 8.42 8.04 1sgkA1 LYS 522 HA 0.03 0.01 0.37 -0.75 4.32 3.97 1sgkA1 LYS 522 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 1sgkA1 LYS 522 HB3 0.02 0.02 -0.06 -0.04 1.79 1.73 1sgkA1 LYS 522 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.33 1sgkA1 LYS 522 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1sgkA1 LYS 522 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1sgkA1 LYS 522 HD3 0.03 0.01 -0.06 -0.04 1.68 1.61 1sgkA1 LYS 522 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1sgkA1 LYS 522 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1sgkA1 VAL 523 H 0.02 0.66 0.61 -0.55 8.24 8.97 1sgkA1 VAL 523 HA -0.02 0.10 0.84 -0.75 4.13 4.29 1sgkA1 VAL 523 HB -0.01 0.04 0.03 -0.04 2.12 2.14 1sgkA1 VAL 523 HG13 0.01 -0.02 0.11 -0.04 0.97 1.03 1sgkA1 VAL 523 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.90 1sgkA1 ASN 524 H -0.05 0.14 0.10 -0.55 8.53 8.17 1sgkA1 ASN 524 HA -0.04 0.17 0.87 -0.75 4.76 5.01 1sgkA1 ASN 524 HB2 -0.09 -0.05 -0.02 -0.04 2.88 2.68 1sgkA1 ASN 524 HB3 -0.09 0.10 -0.10 -0.04 2.79 2.66 1sgkA1 ASN 524 HD21 -0.03 0.00 -0.17 -0.04 7.03 6.79 1sgkA1 ASN 524 HD22 -0.05 -0.05 -0.17 -0.04 7.74 7.43 1sgkA1 SER 525 H -0.21 0.66 0.05 -0.55 8.46 8.41 1sgkA1 SER 525 HA -0.08 0.02 0.47 -0.75 4.49 4.15 1sgkA1 SER 525 HB2 -0.83 0.05 0.07 -0.04 3.95 3.20 1sgkA1 SER 525 HB3 -0.41 -0.18 0.14 -0.04 3.93 3.44 1sgkA1 LYS 526 H 0.09 0.14 0.16 -0.55 8.42 8.25 1sgkA1 LYS 526 HA -0.14 0.27 1.02 -0.75 4.32 4.72 1sgkA1 LYS 526 HB2 -0.09 0.04 -0.11 -0.04 1.87 1.67 1sgkA1 LYS 526 HB3 -0.06 -0.04 0.11 -0.04 1.79 1.76 1sgkA1 LYS 526 HG2 -0.12 -0.03 -0.13 -0.04 1.46 1.14 1sgkA1 LYS 526 HG3 -0.22 -0.01 -0.50 -0.04 1.46 0.69 1sgkA1 LYS 526 HD2 -0.20 0.07 -0.21 -0.04 1.69 1.31 1sgkA1 LYS 526 HD3 -0.14 -0.02 -0.15 -0.04 1.68 1.33 1sgkA1 LYS 526 HE2 -0.13 -0.01 -0.14 -0.04 2.99 2.67 1sgkA1 LYS 526 HE3 -0.23 -0.01 -0.23 -0.04 2.99 2.49 1sgkA1 LEU 527 H -0.24 0.81 0.26 -0.55 8.37 8.65 1sgkA1 LEU 527 HA -0.58 0.08 0.73 -0.75 4.35 3.83 1sgkA1 LEU 527 HB2 -0.28 -0.04 0.10 -0.04 1.64 1.38 1sgkA1 LEU 527 HB3 -0.17 0.01 -0.03 -0.04 1.64 1.42 1sgkA1 LEU 527 HG -0.23 -0.00 -0.28 -0.04 1.64 1.09 1sgkA1 LEU 527 HD13 -0.55 -0.01 -0.17 -0.04 0.93 0.17 1sgkA1 LEU 527 HD23 0.25 0.04 -0.25 -0.04 0.89 0.89 1sgkA1 SER 528 H -2.08 0.17 0.10 -0.55 8.46 6.10 1sgkA1 SER 528 HA -0.61 0.33 1.11 -0.75 4.49 4.57 1sgkA1 SER 528 HB2 -0.77 0.02 -0.04 -0.04 3.95 3.11 1sgkA1 SER 528 HB3 -0.96 0.02 -0.14 -0.04 3.93 2.81 1sgkA1 LEU 529 H -0.56 0.64 0.29 -0.55 8.37 8.20 1sgkA1 LEU 529 HA -0.32 0.20 0.99 -0.75 4.35 4.46 1sgkA1 LEU 529 HB2 -0.78 -0.07 0.15 -0.04 1.64 0.90 1sgkA1 LEU 529 HB3 -1.73 0.08 -0.02 -0.04 1.64 -0.08 1sgkA1 LEU 529 HG -1.07 -0.03 -0.20 -0.04 1.64 0.30 1sgkA1 LEU 529 HD13 -0.42 0.03 -0.26 -0.04 0.93 0.25 1sgkA1 LEU 529 HD23 -0.45 -0.04 -0.29 -0.04 0.89 0.07 1sgkA1 PHE 530 H 0.23 0.55 0.26 -0.55 8.34 8.84 1sgkA1 PHE 530 HA -0.11 0.08 0.90 -0.75 4.62 4.74 1sgkA1 PHE 530 HB2 -0.74 -0.02 0.02 -0.04 3.15 2.37 1sgkA1 PHE 530 HB3 -0.32 0.07 0.06 -0.04 3.06 2.82 1sgkA1 PHE 530 HD2 -0.26 0.04 -0.08 -0.04 7.28 6.94 1sgkA1 PHE 530 HE2 0.04 0.01 -0.09 -0.04 7.38 7.30 1sgkA1 PHE 530 HZ 0.05 -0.06 -0.09 -0.04 7.32 7.19 1sgkA1 PHE 531 H -0.39 0.41 0.31 -0.55 8.34 8.11 1sgkA1 PHE 531 HA -0.14 0.31 1.10 -0.75 4.62 5.13 1sgkA1 PHE 531 HB2 -0.18 -0.01 0.10 -0.04 3.15 3.01 1sgkA1 PHE 531 HB3 0.02 -0.02 -0.07 -0.04 3.06 2.94 1sgkA1 PHE 531 HD2 0.09 -0.02 -0.30 -0.04 7.28 7.01 1sgkA1 PHE 531 HE2 -0.02 0.00 -0.28 -0.04 7.38 7.04 1sgkA1 PHE 531 HZ -0.04 0.13 -0.01 -0.04 7.32 7.36 1sgkA1 GLU 532 H 0.08 0.50 0.38 -0.55 8.60 9.01 1sgkA1 GLU 532 HA 0.10 0.13 0.82 -0.75 4.29 4.58 1sgkA1 GLU 532 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1sgkA1 GLU 532 HB3 0.02 0.04 -0.10 -0.04 1.99 1.91 1sgkA1 GLU 532 HG2 0.04 0.04 0.04 -0.04 2.34 2.42 1sgkA1 GLU 532 HG3 0.03 0.03 -0.27 -0.04 2.34 2.09 1sgkA1 ILE 533 H 0.07 0.15 0.14 -0.55 8.25 8.06 1sgkA1 ILE 533 HA -0.02 0.41 0.86 -0.75 4.18 4.68 1sgkA1 ILE 533 HB 0.01 -0.05 0.07 -0.04 1.89 1.88 1sgkA1 ILE 533 HG12 0.14 -0.03 -0.06 -0.04 1.49 1.50 1sgkA1 ILE 533 HG13 0.02 -0.03 -0.11 -0.04 1.21 1.05 1sgkA1 ILE 533 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 1sgkA1 ILE 533 HD13 -0.09 0.01 -0.15 -0.04 0.88 0.61 1sgkA1 LYS 534 H -0.00 0.53 0.36 -0.55 8.42 8.75 1sgkA1 LYS 534 HA 0.01 0.23 0.86 -0.75 4.32 4.67 1sgkA1 LYS 534 HB2 0.01 0.00 -0.13 -0.04 1.87 1.70 1sgkA1 LYS 534 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 1sgkA1 LYS 534 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1sgkA1 LYS 534 HG3 0.00 0.02 -0.51 -0.04 1.46 0.93 1sgkA1 LYS 534 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.52 1sgkA1 LYS 534 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 1sgkA1 LYS 534 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1sgkA1 LYS 534 HE3 0.00 0.02 -0.10 -0.04 2.99 2.86 1sgkA1 SER 535 H 0.02 0.16 0.07 -0.55 8.46 8.17 1sgkA1 SER 535 HA 0.03 0.05 0.21 -0.75 4.49 4.01 1sgkA1 SER 535 HB2 0.09 0.26 0.52 -0.04 3.95 4.79 1sgkA1 SER 535 HB3 0.06 0.05 0.16 -0.04 3.93 4.16