============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 17 1.000 29.865 26.217 43.694 -99.200 -91.000 TRP 31 1.040 27.134 9.878 42.634 -99.200 -91.000 TRP6 31 1.020 25.866 10.625 40.783 -99.200 -91.000 TYR 32 0.840 22.858 7.866 43.444 -99.200 -91.000 PHE 36 1.000 32.423 16.037 44.126 -99.200 -91.000 PHE 45 1.000 44.106 28.321 39.731 -99.200 -91.000 PHE 70 1.000 40.421 23.860 30.286 -99.200 -91.000 PHE 88 1.000 48.055 26.938 36.336 -99.200 -91.000 PHE 109 1.000 30.533 19.574 21.925 -99.200 -91.000 TYR 118 0.840 38.785 14.897 20.359 -99.200 -91.000 PHE 122 1.000 43.890 19.219 30.035 -99.200 -91.000 HIS 132 0.900 19.070 24.643 28.210 -99.200 -91.000 PHE 179 1.000 30.401 19.362 84.271 -99.200 -91.000 PHE 200 1.000 35.457 8.842 77.146 -99.200 -91.000 TYR 206 0.840 32.866 16.329 73.732 -99.200 -91.000 PHE 208 1.000 32.296 19.472 79.319 -99.200 -91.000 TYR 217 0.840 37.630 42.040 95.782 -99.200 -91.000 TYR 220 0.840 42.110 31.529 90.749 -99.200 -91.000 PHE 262 1.000 20.456 35.921 75.783 -99.200 -91.000 TRP 265 1.040 13.701 30.681 76.143 -99.200 -91.000 TRP6 265 1.020 14.001 32.978 75.670 -99.200 -91.000 HIS 270 0.900 3.849 37.819 77.999 -99.200 -91.000 TYR 275 0.840 12.612 31.662 70.909 -99.200 -91.000 PHE 278 1.000 15.663 37.598 75.948 -99.200 -91.000 PHE 282 1.000 24.957 36.376 69.838 -99.200 -91.000 TYR 287 0.840 30.542 45.015 69.140 -99.200 -91.000 PHE 288 1.000 33.036 43.250 72.250 -99.200 -91.000 TYR 291 0.840 33.322 34.429 66.695 -99.200 -91.000 PHE 296 1.000 17.264 32.361 72.496 -99.200 -91.000 TRP 303 1.040 12.458 23.546 78.702 -99.200 -91.000 TRP6 303 1.020 11.391 25.648 78.901 -99.200 -91.000 TYR 314 0.840 37.687 20.476 68.339 -99.200 -91.000 TYR 317 0.840 39.632 26.690 68.208 -99.200 -91.000 PHE 336 1.000 30.904 42.541 44.909 -99.200 -91.000 PHE 346 1.000 49.872 42.871 45.974 -99.200 -91.000 PHE 347 1.000 49.634 35.399 47.437 -99.200 -91.000 PHE 358 1.000 41.395 31.869 56.764 -99.200 -91.000 PHE 360 1.000 43.365 37.434 53.283 -99.200 -91.000 PHE 361 1.000 51.982 36.432 50.961 -99.200 -91.000 PHE 375 1.000 36.471 43.368 51.780 -99.200 -91.000 TYR 383 0.840 31.008 36.209 48.492 -99.200 -91.000 PHE 385 1.000 33.142 25.715 57.169 -99.200 -91.000 PHE 387 1.000 36.625 28.951 58.720 -99.200 -91.000 PHE 393 1.000 42.848 35.255 66.615 -99.200 -91.000 PHE 396 1.000 46.062 41.774 57.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mkyA1 ALA 2 HA 0.02 -0.04 0.25 -0.75 4.34 3.80 1mkyA1 ALA 2 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1mkyA1 THR 3 H 0.00 0.14 0.21 -0.55 8.28 8.08 1mkyA1 THR 3 HA 0.10 0.28 1.09 -0.75 4.39 5.11 1mkyA1 THR 3 HB 0.02 0.04 0.17 -0.04 4.32 4.51 1mkyA1 THR 3 HG23 0.07 -0.03 -0.18 -0.04 1.22 1.03 1mkyA1 VAL 4 H 0.13 0.84 0.37 -0.55 8.24 9.03 1mkyA1 VAL 4 HA -0.05 0.29 1.06 -0.75 4.13 4.68 1mkyA1 VAL 4 HB 0.12 0.02 0.11 -0.04 2.12 2.32 1mkyA1 VAL 4 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.63 1mkyA1 VAL 4 HG23 -0.56 -0.01 -0.22 -0.04 0.95 0.12 1mkyA1 LEU 5 H 0.00 0.64 0.42 -0.55 8.37 8.89 1mkyA1 LEU 5 HA 0.10 0.21 1.17 -0.75 4.35 5.08 1mkyA1 LEU 5 HB2 0.01 -0.00 0.12 -0.04 1.64 1.73 1mkyA1 LEU 5 HB3 0.10 -0.00 -0.01 -0.04 1.64 1.70 1mkyA1 LEU 5 HG 0.04 0.02 -0.08 -0.04 1.64 1.58 1mkyA1 LEU 5 HD13 0.12 0.00 -0.02 -0.04 0.93 0.99 1mkyA1 LEU 5 HD23 0.10 0.01 -0.20 -0.04 0.89 0.75 1mkyA1 ILE 6 H 0.12 0.84 0.47 -0.55 8.25 9.13 1mkyA1 ILE 6 HA 0.08 0.20 0.97 -0.75 4.18 4.68 1mkyA1 ILE 6 HB 0.12 -0.08 0.32 -0.04 1.89 2.21 1mkyA1 ILE 6 HG12 0.12 0.01 -0.04 -0.04 1.49 1.54 1mkyA1 ILE 6 HG13 0.17 0.05 -0.11 -0.04 1.21 1.28 1mkyA1 ILE 6 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 1mkyA1 ILE 6 HD13 0.27 -0.01 -0.10 -0.04 0.88 1.00 1mkyA1 VAL 7 H 0.09 0.80 0.43 -0.55 8.24 9.01 1mkyA1 VAL 7 HA 0.13 0.13 0.92 -0.75 4.13 4.55 1mkyA1 VAL 7 HB -0.03 0.01 -0.00 -0.04 2.12 2.06 1mkyA1 VAL 7 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1mkyA1 VAL 7 HG23 0.01 0.02 -0.25 -0.04 0.95 0.69 1mkyA1 GLY 8 H 0.13 0.30 0.15 -0.55 8.43 8.48 1mkyA1 GLY 8 HA2 0.29 0.02 0.41 -0.51 4.01 4.22 1mkyA1 GLY 8 HA3 0.16 0.12 0.56 -0.51 4.01 4.34 1mkyA1 ARG 9 H 0.14 0.09 0.14 -0.55 8.46 8.28 1mkyA1 ARG 9 HA 0.07 0.13 0.47 -0.75 4.34 4.26 1mkyA1 ARG 9 HB2 0.06 0.05 0.14 -0.04 1.90 2.10 1mkyA1 ARG 9 HB3 0.09 -0.07 0.04 -0.04 1.80 1.83 1mkyA1 ARG 9 HG2 0.07 -0.04 0.06 -0.04 1.67 1.72 1mkyA1 ARG 9 HG3 0.05 0.23 -0.22 -0.04 1.67 1.70 1mkyA1 ARG 9 HD2 0.05 0.03 0.01 -0.04 3.22 3.27 1mkyA1 ARG 9 HD3 0.07 -0.16 -0.01 -0.04 3.22 3.08 1mkyA1 PRO 10 HA 0.04 -0.00 0.45 -0.51 4.44 4.41 1mkyA1 PRO 10 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 1mkyA1 PRO 10 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 1mkyA1 PRO 10 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1mkyA1 PRO 10 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1mkyA1 PRO 10 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 1mkyA1 PRO 10 HD3 0.04 0.14 0.24 -0.04 3.65 4.03 1mkyA1 ASN 11 H 0.03 0.11 0.18 -0.55 8.53 8.30 1mkyA1 ASN 11 HA 0.03 -0.06 0.37 -0.75 4.76 4.35 1mkyA1 ASN 11 HB2 0.03 0.22 -0.03 -0.04 2.88 3.06 1mkyA1 ASN 11 HB3 0.03 -0.02 0.18 -0.04 2.79 2.94 1mkyA1 ASN 11 HD21 0.03 0.08 0.01 -0.04 7.03 7.10 1mkyA1 ASN 11 HD22 0.03 -0.05 0.07 -0.04 7.74 7.75 1mkyA1 VAL 12 H 0.04 0.14 -0.10 -0.55 8.24 7.77 1mkyA1 VAL 12 HA 0.02 0.19 0.77 -0.75 4.13 4.36 1mkyA1 VAL 12 HB 0.01 -0.05 -0.25 -0.04 2.12 1.79 1mkyA1 VAL 12 HG13 0.03 0.06 -0.20 -0.04 0.97 0.82 1mkyA1 VAL 12 HG23 0.05 0.06 -0.22 -0.04 0.95 0.80 1mkyA1 GLY 13 H 0.03 -0.02 -0.03 -0.55 8.43 7.87 1mkyA1 GLY 13 HA2 0.04 0.03 0.26 -0.51 4.01 3.82 1mkyA1 GLY 13 HA3 0.03 0.17 0.69 -0.51 4.01 4.39 1mkyA1 LYS 14 H 0.05 0.07 -0.01 -0.55 8.42 7.97 1mkyA1 LYS 14 HA 0.08 0.14 0.31 -0.75 4.32 4.09 1mkyA1 LYS 14 HB2 0.05 -0.04 0.05 -0.04 1.87 1.89 1mkyA1 LYS 14 HB3 0.07 0.10 -0.03 -0.04 1.79 1.88 1mkyA1 LYS 14 HG2 0.07 0.06 -0.14 -0.04 1.46 1.42 1mkyA1 LYS 14 HG3 0.06 -0.13 -0.10 -0.04 1.46 1.25 1mkyA1 LYS 14 HD2 0.08 0.03 -0.26 -0.04 1.69 1.51 1mkyA1 LYS 14 HD3 0.09 0.02 -0.29 -0.04 1.68 1.46 1mkyA1 LYS 14 HE2 0.04 -0.12 -0.03 -0.04 2.99 2.84 1mkyA1 LYS 14 HE3 0.06 0.34 0.02 -0.04 2.99 3.37 1mkyA1 SER 15 H 0.05 0.00 -0.15 -0.55 8.46 7.82 1mkyA1 SER 15 HA 0.09 0.21 0.40 -0.75 4.49 4.44 1mkyA1 SER 15 HB2 0.06 0.17 -0.03 -0.04 3.95 4.11 1mkyA1 SER 15 HB3 0.03 0.07 0.06 -0.04 3.93 4.06 1mkyA1 THR 16 H 0.06 -0.04 -0.26 -0.55 8.28 7.49 1mkyA1 THR 16 HA 0.06 0.15 0.33 -0.75 4.39 4.18 1mkyA1 THR 16 HB 0.04 -0.00 0.06 -0.04 4.32 4.38 1mkyA1 THR 16 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 1mkyA1 LEU 17 H 0.08 0.53 -0.17 -0.55 8.37 8.26 1mkyA1 LEU 17 HA 0.05 -0.03 0.39 -0.75 4.35 4.00 1mkyA1 LEU 17 HB2 0.05 -0.12 0.05 -0.04 1.64 1.58 1mkyA1 LEU 17 HB3 0.09 0.11 0.10 -0.04 1.64 1.89 1mkyA1 LEU 17 HG 0.08 0.09 -0.27 -0.04 1.64 1.50 1mkyA1 LEU 17 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 1mkyA1 LEU 17 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.78 1mkyA1 PHE 18 H 0.24 0.53 -0.19 -0.55 8.34 8.36 1mkyA1 PHE 18 HA 0.05 0.02 0.33 -0.75 4.62 4.26 1mkyA1 PHE 18 HB2 0.05 -0.03 0.08 -0.04 3.15 3.21 1mkyA1 PHE 18 HB3 0.04 0.06 0.17 -0.04 3.06 3.30 1mkyA1 PHE 18 HD2 0.05 -0.04 -0.24 -0.04 7.28 7.01 1mkyA1 PHE 18 HE2 0.05 0.11 -0.35 -0.04 7.38 7.16 1mkyA1 PHE 18 HZ 0.05 -0.02 -0.62 -0.04 7.32 6.69 1mkyA1 ASN 19 H 0.24 0.62 -0.08 -0.55 8.53 8.76 1mkyA1 ASN 19 HA 0.01 0.07 0.30 -0.75 4.76 4.39 1mkyA1 ASN 19 HB2 0.09 -0.01 0.09 -0.04 2.88 3.00 1mkyA1 ASN 19 HB3 0.06 0.01 -0.00 -0.04 2.79 2.81 1mkyA1 ASN 19 HD21 0.12 0.00 -0.15 -0.04 7.03 6.96 1mkyA1 ASN 19 HD22 0.09 -0.12 -0.12 -0.04 7.74 7.55 1mkyA1 LYS 20 H 0.03 0.37 -0.39 -0.55 8.42 7.87 1mkyA1 LYS 20 HA -0.01 0.04 0.45 -0.75 4.32 4.04 1mkyA1 LYS 20 HB2 0.02 0.10 0.14 -0.04 1.87 2.08 1mkyA1 LYS 20 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 1mkyA1 LYS 20 HG2 0.02 -0.10 0.07 -0.04 1.46 1.40 1mkyA1 LYS 20 HG3 0.01 -0.01 0.00 -0.04 1.46 1.43 1mkyA1 LYS 20 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 1mkyA1 LYS 20 HD3 -0.00 0.04 0.06 -0.04 1.68 1.73 1mkyA1 LYS 20 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1mkyA1 LYS 20 HE3 0.00 0.36 0.08 -0.04 2.99 3.39 1mkyA1 LEU 21 H -0.06 0.48 -0.11 -0.55 8.37 8.14 1mkyA1 LEU 21 HA -0.03 0.02 0.47 -0.75 4.35 4.05 1mkyA1 LEU 21 HB2 -0.12 0.09 0.09 -0.04 1.64 1.66 1mkyA1 LEU 21 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 1mkyA1 LEU 21 HG 0.01 0.17 0.07 -0.04 1.64 1.85 1mkyA1 LEU 21 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.82 1mkyA1 LEU 21 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1mkyA1 VAL 22 H -0.27 0.49 -0.11 -0.55 8.24 7.80 1mkyA1 VAL 22 HA -0.20 0.18 0.72 -0.75 4.13 4.08 1mkyA1 VAL 22 HB -0.24 -0.01 0.07 -0.04 2.12 1.90 1mkyA1 VAL 22 HG13 -0.72 0.01 -0.23 -0.04 0.97 -0.00 1mkyA1 VAL 22 HG23 -0.31 0.02 -0.17 -0.04 0.95 0.44 1mkyA1 LYS 23 H -0.10 0.25 -0.47 -0.55 8.42 7.55 1mkyA1 LYS 23 HA -0.04 0.05 0.20 -0.75 4.32 3.78 1mkyA1 LYS 23 HB2 -0.06 0.28 0.13 -0.04 1.87 2.18 1mkyA1 LYS 23 HB3 -0.04 -0.12 0.09 -0.04 1.79 1.68 1mkyA1 LYS 23 HG2 -0.04 0.00 -0.03 -0.04 1.46 1.36 1mkyA1 LYS 23 HG3 -0.06 0.11 -0.41 -0.04 1.46 1.06 1mkyA1 LYS 23 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.58 1mkyA1 LYS 23 HD3 -0.04 -0.09 -0.00 -0.04 1.68 1.51 1mkyA1 LYS 23 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 1mkyA1 LYS 23 HE3 -0.04 0.09 0.01 -0.04 2.99 3.01 1mkyA1 ASP 38 HA 0.01 -0.02 0.28 -0.75 4.63 4.14 1mkyA1 ASP 38 HB2 0.09 -0.08 -0.01 -0.04 2.71 2.67 1mkyA1 ASP 38 HB3 0.11 0.06 0.38 -0.04 2.70 3.22 1mkyA1 PRO 39 HA 0.13 0.05 0.58 -0.51 4.44 4.69 1mkyA1 PRO 39 HB2 0.19 -0.04 0.01 -0.04 2.28 2.40 1mkyA1 PRO 39 HB3 0.10 0.15 0.12 -0.04 2.02 2.35 1mkyA1 PRO 39 HG2 0.05 -0.02 0.09 -0.04 2.03 2.10 1mkyA1 PRO 39 HG3 -0.05 0.26 0.16 -0.04 2.03 2.35 1mkyA1 PRO 39 HD2 0.11 0.02 0.27 -0.04 3.68 4.05 1mkyA1 PRO 39 HD3 -0.01 0.07 0.22 -0.04 3.65 3.89 1mkyA1 VAL 40 H 0.11 0.71 0.43 -0.55 8.24 8.94 1mkyA1 VAL 40 HA -0.41 0.09 0.95 -0.75 4.13 4.01 1mkyA1 VAL 40 HB -0.10 0.07 0.23 -0.04 2.12 2.28 1mkyA1 VAL 40 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1mkyA1 VAL 40 HG23 0.05 0.05 -0.01 -0.04 0.95 1.01 1mkyA1 GLN 41 H 0.14 0.32 0.23 -0.55 8.47 8.61 1mkyA1 GLN 41 HA 0.29 0.33 1.12 -0.75 4.36 5.34 1mkyA1 GLN 41 HB2 0.12 -0.14 0.04 -0.04 2.15 2.13 1mkyA1 GLN 41 HB3 0.15 0.18 0.26 -0.04 2.02 2.56 1mkyA1 GLN 41 HG2 0.13 0.03 -0.17 -0.04 2.40 2.35 1mkyA1 GLN 41 HG3 0.14 0.03 0.09 -0.04 2.39 2.61 1mkyA1 GLN 41 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 1mkyA1 GLN 41 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1mkyA1 ASP 42 H 0.27 0.58 0.41 -0.55 8.40 9.12 1mkyA1 ASP 42 HA 0.12 0.12 0.54 -0.75 4.63 4.65 1mkyA1 ASP 42 HB2 0.24 0.04 -0.33 -0.04 2.71 2.62 1mkyA1 ASP 42 HB3 -0.13 -0.01 -0.08 -0.04 2.70 2.44 1mkyA1 THR 43 H -0.03 0.16 0.22 -0.55 8.28 8.08 1mkyA1 THR 43 HA -0.09 0.27 1.22 -0.75 4.39 5.04 1mkyA1 THR 43 HB -0.08 0.07 0.02 -0.04 4.32 4.28 1mkyA1 THR 43 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 1mkyA1 VAL 44 H -0.42 0.66 0.38 -0.55 8.24 8.31 1mkyA1 VAL 44 HA -0.26 0.24 0.92 -0.75 4.13 4.28 1mkyA1 VAL 44 HB -1.68 -0.04 0.05 -0.04 2.12 0.42 1mkyA1 VAL 44 HG13 -0.22 0.05 -0.14 -0.04 0.97 0.61 1mkyA1 VAL 44 HG23 -0.27 -0.01 -0.27 -0.04 0.95 0.36 1mkyA1 GLU 45 H -0.11 0.25 0.20 -0.55 8.60 8.38 1mkyA1 GLU 45 HA -0.04 0.37 1.04 -0.75 4.29 4.91 1mkyA1 GLU 45 HB2 -0.06 0.04 -0.04 -0.04 2.09 1.99 1mkyA1 GLU 45 HB3 -0.06 -0.02 0.10 -0.04 1.99 1.96 1mkyA1 GLU 45 HG2 -0.01 0.12 -0.07 -0.04 2.34 2.35 1mkyA1 GLU 45 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.21 1mkyA1 TRP 46 H 0.16 0.90 0.17 -0.55 7.97 8.66 1mkyA1 TRP 46 HA -0.13 0.07 0.76 -0.75 4.62 4.57 1mkyA1 TRP 46 HB2 0.04 0.08 -0.24 -0.04 3.23 3.07 1mkyA1 TRP 46 HB3 0.10 0.05 -0.01 -0.04 3.23 3.33 1mkyA1 TRP 46 HD1 0.19 0.00 -0.09 -0.04 7.22 7.28 1mkyA1 TRP 46 HE1 0.12 -0.02 -0.08 -0.04 10.20 10.18 1mkyA1 TRP 46 HE3 0.02 0.11 0.01 -0.04 7.59 7.69 1mkyA1 TRP 46 HZ2 0.12 -0.04 -0.05 -0.04 7.44 7.44 1mkyA1 TRP 46 HZ3 0.07 -0.04 -0.01 -0.04 7.13 7.12 1mkyA1 TRP 46 HH2 0.14 -0.05 -0.01 -0.04 7.19 7.24 1mkyA1 TYR 47 H -0.66 0.17 0.06 -0.55 8.29 7.31 1mkyA1 TYR 47 HA -0.20 0.01 0.34 -0.75 4.56 3.95 1mkyA1 TYR 47 HB2 -0.30 0.16 -0.16 -0.04 3.06 2.71 1mkyA1 TYR 47 HB3 -0.18 0.00 0.20 -0.04 2.98 2.96 1mkyA1 TYR 47 HD2 -1.42 0.02 -0.09 -0.04 7.15 5.62 1mkyA1 TYR 47 HE2 -1.10 -0.00 -0.01 -0.04 6.85 5.69 1mkyA1 GLY 48 H -0.03 0.05 -0.22 -0.55 8.43 7.68 1mkyA1 GLY 48 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 1mkyA1 GLY 48 HA3 0.04 0.11 0.55 -0.51 4.01 4.20 1mkyA1 LYS 49 H 0.16 0.46 -0.48 -0.55 8.42 8.01 1mkyA1 LYS 49 HA 0.11 0.30 0.77 -0.75 4.32 4.75 1mkyA1 LYS 49 HB2 0.35 0.03 0.07 -0.04 1.87 2.27 1mkyA1 LYS 49 HB3 0.20 0.02 0.03 -0.04 1.79 1.99 1mkyA1 LYS 49 HG2 0.14 -0.06 -0.13 -0.04 1.46 1.37 1mkyA1 LYS 49 HG3 0.18 0.05 -0.11 -0.04 1.46 1.54 1mkyA1 LYS 49 HD2 0.38 0.00 -0.02 -0.04 1.69 2.01 1mkyA1 LYS 49 HD3 0.20 -0.01 -0.04 -0.04 1.68 1.79 1mkyA1 LYS 49 HE2 0.11 -0.04 -0.03 -0.04 2.99 2.99 1mkyA1 LYS 49 HE3 0.13 0.02 -0.02 -0.04 2.99 3.08 1mkyA1 THR 50 H 0.11 0.73 0.38 -0.55 8.28 8.95 1mkyA1 THR 50 HA -0.02 0.25 0.98 -0.75 4.39 4.84 1mkyA1 THR 50 HB -0.06 -0.00 0.10 -0.04 4.32 4.32 1mkyA1 THR 50 HG23 0.00 -0.03 -0.29 -0.04 1.22 0.86 1mkyA1 PHE 51 H -0.31 0.43 0.36 -0.55 8.34 8.28 1mkyA1 PHE 51 HA 0.01 0.25 0.56 -0.75 4.62 4.70 1mkyA1 PHE 51 HB2 0.00 0.07 -0.05 -0.04 3.15 3.13 1mkyA1 PHE 51 HB3 0.01 0.06 -0.11 -0.04 3.06 2.98 1mkyA1 PHE 51 HD2 -0.00 0.12 -0.44 -0.04 7.28 6.93 1mkyA1 PHE 51 HE2 -0.06 -0.04 -0.19 -0.04 7.38 7.05 1mkyA1 PHE 51 HZ -0.07 -0.04 -0.13 -0.04 7.32 7.04 1mkyA1 LYS 52 H 0.20 0.79 0.39 -0.55 8.42 9.24 1mkyA1 LYS 52 HA 0.06 0.12 0.86 -0.75 4.32 4.60 1mkyA1 LYS 52 HB2 0.10 -0.00 0.27 -0.04 1.87 2.20 1mkyA1 LYS 52 HB3 0.08 -0.02 0.08 -0.04 1.79 1.90 1mkyA1 LYS 52 HG2 0.01 -0.03 0.00 -0.04 1.46 1.41 1mkyA1 LYS 52 HG3 0.05 0.00 0.04 -0.04 1.46 1.51 1mkyA1 LYS 52 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1mkyA1 LYS 52 HD3 0.02 0.07 0.00 -0.04 1.68 1.73 1mkyA1 LYS 52 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 1mkyA1 LYS 52 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1mkyA1 LEU 53 H 0.12 0.85 0.51 -0.55 8.37 9.29 1mkyA1 LEU 53 HA 0.26 0.25 1.10 -0.75 4.35 5.20 1mkyA1 LEU 53 HB2 0.15 -0.01 -0.11 -0.04 1.64 1.63 1mkyA1 LEU 53 HB3 0.04 0.01 0.01 -0.04 1.64 1.67 1mkyA1 LEU 53 HG 0.42 -0.04 -0.25 -0.04 1.64 1.73 1mkyA1 LEU 53 HD13 0.26 0.03 -0.09 -0.04 0.93 1.08 1mkyA1 LEU 53 HD23 -0.11 -0.02 -0.13 -0.04 0.89 0.59 1mkyA1 VAL 54 H 0.21 0.55 0.39 -0.55 8.24 8.84 1mkyA1 VAL 54 HA 0.20 0.44 1.24 -0.75 4.13 5.26 1mkyA1 VAL 54 HB 0.12 -0.08 0.12 -0.04 2.12 2.24 1mkyA1 VAL 54 HG13 0.07 -0.03 -0.34 -0.04 0.97 0.63 1mkyA1 VAL 54 HG23 0.12 -0.00 -0.17 -0.04 0.95 0.86 1mkyA1 ASP 55 H -0.19 0.81 0.30 -0.55 8.40 8.77 1mkyA1 ASP 55 HA 0.03 0.01 0.81 -0.75 4.63 4.73 1mkyA1 ASP 55 HB2 -0.49 0.03 0.09 -0.04 2.71 2.29 1mkyA1 ASP 55 HB3 -0.42 0.13 0.28 -0.04 2.70 2.65 1mkyA1 THR 56 H 0.08 0.59 0.28 -0.55 8.28 8.68 1mkyA1 THR 56 HA 0.02 0.19 0.48 -0.75 4.39 4.32 1mkyA1 THR 56 HB 0.09 -0.08 0.13 -0.04 4.32 4.42 1mkyA1 THR 56 HG23 0.24 0.02 -0.05 -0.04 1.22 1.39 1mkyA1 CYS 57 H 0.00 -0.00 -0.47 -0.55 8.50 7.48 1mkyA1 CYS 57 HA 0.00 -0.07 0.29 -0.75 4.58 4.05 1mkyA1 CYS 57 HB2 -0.05 0.11 -0.02 -0.04 2.97 2.97 1mkyA1 CYS 57 HB3 -0.02 -0.04 0.16 -0.04 2.97 3.03 1mkyA1 GLY 58 H -0.04 0.20 0.23 -0.55 8.43 8.27 1mkyA1 GLY 58 HA2 -0.00 0.16 0.91 -0.51 4.01 4.56 1mkyA1 GLY 58 HA3 -0.02 0.01 0.37 -0.51 4.01 3.86 1mkyA1 VAL 59 H -0.14 0.60 0.04 -0.55 8.24 8.19 1mkyA1 VAL 59 HA -0.24 0.07 0.36 -0.75 4.13 3.57 1mkyA1 VAL 59 HB -0.60 0.00 0.11 -0.04 2.12 1.60 1mkyA1 VAL 59 HG13 -0.86 0.00 -0.11 -0.04 0.97 -0.03 1mkyA1 VAL 59 HG23 -0.18 0.04 -0.04 -0.04 0.95 0.73 1mkyA1 PHE 60 H -0.10 0.05 -0.31 -0.55 8.34 7.42 1mkyA1 PHE 60 HA -0.28 0.30 0.82 -0.75 4.62 4.71 1mkyA1 PHE 60 HB2 -0.10 -0.09 -0.03 -0.04 3.15 2.89 1mkyA1 PHE 60 HB3 -0.39 -0.00 0.09 -0.04 3.06 2.72 1mkyA1 PHE 60 HD2 -0.25 -0.03 -0.05 -0.04 7.28 6.91 1mkyA1 PHE 60 HE2 0.03 0.13 0.01 -0.04 7.38 7.51 1mkyA1 PHE 60 HZ 0.04 0.03 0.00 -0.04 7.32 7.35 1mkyA1 ASP 61 H -0.06 0.39 -0.37 -0.55 8.40 7.82 1mkyA1 ASP 61 HA 0.00 -0.06 0.38 -0.75 4.63 4.20 1mkyA1 ASP 61 HB2 -0.03 0.20 0.09 -0.04 2.71 2.93 1mkyA1 ASP 61 HB3 -0.00 -0.10 0.04 -0.04 2.70 2.60 1mkyA1 ASN 62 H -0.00 0.01 0.16 -0.55 8.53 8.15 1mkyA1 ASN 62 HA -0.01 -0.08 0.37 -0.75 4.76 4.29 1mkyA1 ASN 62 HB2 -0.03 0.24 -0.07 -0.04 2.88 2.99 1mkyA1 ASN 62 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.82 1mkyA1 ASN 62 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1mkyA1 ASN 62 HD22 -0.01 0.12 -0.14 -0.04 7.74 7.67 1mkyA1 PRO 63 HA -0.14 0.17 0.39 -0.51 4.44 4.36 1mkyA1 PRO 63 HB2 -0.09 0.04 -0.00 -0.04 2.28 2.19 1mkyA1 PRO 63 HB3 -0.47 0.16 0.05 -0.04 2.02 1.71 1mkyA1 PRO 63 HG2 0.02 -0.05 0.01 -0.04 2.03 1.97 1mkyA1 PRO 63 HG3 0.01 0.10 -0.02 -0.04 2.03 2.08 1mkyA1 PRO 63 HD2 -0.01 -0.13 0.11 -0.04 3.68 3.60 1mkyA1 PRO 63 HD3 -0.07 0.40 0.01 -0.04 3.65 3.95 1mkyA1 GLN 64 H -0.01 0.02 -0.27 -0.55 8.47 7.66 1mkyA1 GLN 64 HA 0.01 0.17 0.41 -0.75 4.36 4.20 1mkyA1 GLN 64 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 1mkyA1 GLN 64 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 1mkyA1 GLN 64 HG2 0.00 0.09 -0.30 -0.04 2.40 2.14 1mkyA1 GLN 64 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.29 1mkyA1 GLN 64 HE21 0.02 -0.07 0.02 -0.04 6.97 6.90 1mkyA1 GLN 64 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1mkyA1 ASP 65 H -0.02 0.35 -0.52 -0.55 8.40 7.66 1mkyA1 ASP 65 HA -0.01 0.09 0.55 -0.75 4.63 4.51 1mkyA1 ASP 65 HB2 -0.03 0.27 0.07 -0.04 2.71 2.98 1mkyA1 ASP 65 HB3 -0.02 -0.06 0.11 -0.04 2.70 2.70 1mkyA1 ILE 66 H -0.03 0.40 -0.38 -0.55 8.25 7.68 1mkyA1 ILE 66 HA -0.05 -0.03 0.60 -0.75 4.18 3.95 1mkyA1 ILE 66 HB -0.04 0.11 0.16 -0.04 1.89 2.08 1mkyA1 ILE 66 HG12 -0.09 -0.05 -0.01 -0.04 1.49 1.30 1mkyA1 ILE 66 HG13 -0.07 -0.01 0.05 -0.04 1.21 1.14 1mkyA1 ILE 66 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.74 1mkyA1 ILE 66 HD13 -0.12 0.01 0.04 -0.04 0.88 0.77 1mkyA1 ILE 67 H -0.04 0.07 0.19 -0.55 8.25 7.92 1mkyA1 ILE 67 HA -0.02 0.18 0.57 -0.75 4.18 4.16 1mkyA1 ILE 67 HB -0.03 -0.08 0.13 -0.04 1.89 1.87 1mkyA1 ILE 67 HG12 -0.02 0.15 0.08 -0.04 1.49 1.65 1mkyA1 ILE 67 HG13 -0.02 -0.06 0.03 -0.04 1.21 1.12 1mkyA1 ILE 67 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1mkyA1 ILE 67 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.68 1mkyA1 SER 68 H -0.04 0.02 0.08 -0.55 8.46 7.97 1mkyA1 SER 68 HA -0.03 -0.01 0.47 -0.75 4.49 4.18 1mkyA1 SER 68 HB2 -0.04 0.01 0.11 -0.04 3.95 3.98 1mkyA1 SER 68 HB3 -0.06 0.05 0.12 -0.04 3.93 3.99 1mkyA1 GLN 69 H -0.02 0.07 0.21 -0.55 8.47 8.18 1mkyA1 GLN 69 HA -0.01 0.19 0.41 -0.75 4.36 4.18 1mkyA1 GLN 69 HB2 -0.01 0.03 0.14 -0.04 2.15 2.28 1mkyA1 GLN 69 HB3 -0.01 -0.09 0.10 -0.04 2.02 1.98 1mkyA1 GLN 69 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 1mkyA1 GLN 69 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.20 1mkyA1 GLN 69 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.95 1mkyA1 GLN 69 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.59 1mkyA1 LYS 70 H -0.02 0.00 -0.12 -0.55 8.42 7.73 1mkyA1 LYS 70 HA -0.02 0.09 0.25 -0.75 4.32 3.89 1mkyA1 LYS 70 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 1mkyA1 LYS 70 HB3 -0.03 0.05 0.07 -0.04 1.79 1.84 1mkyA1 LYS 70 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1mkyA1 LYS 70 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 1mkyA1 LYS 70 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1mkyA1 LYS 70 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1mkyA1 LYS 70 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1mkyA1 LYS 70 HE3 0.04 0.01 0.01 -0.04 2.99 3.02 1mkyA1 LYS 72 HA -0.01 -0.05 0.32 -0.75 4.32 3.82 1mkyA1 LYS 72 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 1mkyA1 LYS 72 HB3 0.03 -0.04 -0.05 -0.04 1.79 1.70 1mkyA1 LYS 72 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 1mkyA1 LYS 72 HG3 -0.02 0.16 -0.10 -0.04 1.46 1.46 1mkyA1 LYS 72 HD2 -0.00 0.21 -0.10 -0.04 1.69 1.76 1mkyA1 LYS 72 HD3 -0.00 -0.11 -0.10 -0.04 1.68 1.43 1mkyA1 LYS 72 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1mkyA1 LYS 72 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1mkyA1 GLU 73 H -0.02 0.66 -0.81 -0.55 8.60 7.88 1mkyA1 GLU 73 HA 0.01 0.02 0.46 -0.75 4.29 4.03 1mkyA1 GLU 73 HB2 -0.01 -0.00 0.07 -0.04 2.09 2.11 1mkyA1 GLU 73 HB3 -0.02 0.07 0.15 -0.04 1.99 2.14 1mkyA1 GLU 73 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1mkyA1 GLU 73 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.14 1mkyA1 VAL 74 H -0.08 0.67 0.29 -0.55 8.24 8.57 1mkyA1 VAL 74 HA -0.05 0.03 0.47 -0.75 4.13 3.82 1mkyA1 VAL 74 HB -0.28 0.00 -0.04 -0.04 2.12 1.77 1mkyA1 VAL 74 HG13 -0.39 -0.00 -0.20 -0.04 0.97 0.33 1mkyA1 VAL 74 HG23 -0.11 0.01 0.02 -0.04 0.95 0.84 1mkyA1 THR 75 H -0.07 0.12 -0.31 -0.55 8.28 7.47 1mkyA1 THR 75 HA 0.02 0.02 0.33 -0.75 4.39 4.01 1mkyA1 THR 75 HB 0.05 0.14 0.09 -0.04 4.32 4.56 1mkyA1 THR 75 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.14 1mkyA1 LEU 76 H 0.10 0.51 -0.16 -0.55 8.37 8.28 1mkyA1 LEU 76 HA 0.17 0.01 0.45 -0.75 4.35 4.23 1mkyA1 LEU 76 HB2 0.03 0.04 0.18 -0.04 1.64 1.86 1mkyA1 LEU 76 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 1mkyA1 LEU 76 HG 0.19 0.08 0.03 -0.04 1.64 1.91 1mkyA1 LEU 76 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.77 1mkyA1 LEU 76 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 1mkyA1 ASN 77 H 0.03 0.48 -0.23 -0.55 8.53 8.27 1mkyA1 ASN 77 HA 0.01 0.02 0.26 -0.75 4.76 4.29 1mkyA1 ASN 77 HB2 0.01 0.14 0.19 -0.04 2.88 3.18 1mkyA1 ASN 77 HB3 0.01 -0.09 0.12 -0.04 2.79 2.79 1mkyA1 ASN 77 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.91 1mkyA1 ASN 77 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1mkyA1 ILE 79 HA -0.03 -0.17 0.32 -0.75 4.18 3.55 1mkyA1 ILE 79 HB -0.30 -0.00 0.11 -0.04 1.89 1.65 1mkyA1 ILE 79 HG12 -0.39 -0.00 -0.05 -0.04 1.49 1.01 1mkyA1 ILE 79 HG13 -0.22 0.01 -0.06 -0.04 1.21 0.90 1mkyA1 ILE 79 HG23 -0.22 0.09 0.02 -0.04 0.93 0.78 1mkyA1 ILE 79 HD13 -0.53 -0.04 -0.01 -0.04 0.88 0.25 1mkyA1 ARG 80 H -0.01 0.61 -0.95 -0.55 8.46 7.57 1mkyA1 ARG 80 HA -0.06 0.07 0.43 -0.75 4.34 4.03 1mkyA1 ARG 80 HB2 -0.02 0.02 0.07 -0.04 1.90 1.93 1mkyA1 ARG 80 HB3 -0.03 -0.08 0.11 -0.04 1.80 1.76 1mkyA1 ARG 80 HG2 -0.07 0.01 0.02 -0.04 1.67 1.59 1mkyA1 ARG 80 HG3 -0.09 0.05 0.00 -0.04 1.67 1.59 1mkyA1 ARG 80 HD2 -0.04 -0.05 -0.25 -0.04 3.22 2.85 1mkyA1 ARG 80 HD3 -0.04 -0.10 -0.03 -0.04 3.22 3.01 1mkyA1 GLU 81 H 0.02 0.13 -0.16 -0.55 8.60 8.04 1mkyA1 GLU 81 HA 0.01 0.08 0.53 -0.75 4.29 4.15 1mkyA1 GLU 81 HB2 0.05 -0.08 0.01 -0.04 2.09 2.04 1mkyA1 GLU 81 HB3 0.03 -0.07 0.06 -0.04 1.99 1.96 1mkyA1 GLU 81 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 1mkyA1 GLU 81 HG3 0.04 0.32 0.05 -0.04 2.34 2.71 1mkyA1 ALA 82 H -0.00 0.40 -0.25 -0.55 8.40 8.00 1mkyA1 ALA 82 HA 0.00 0.02 0.57 -0.75 4.34 4.18 1mkyA1 ALA 82 HB3 -0.02 0.02 0.02 -0.04 1.41 1.38 1mkyA1 ASP 83 H -0.03 0.53 0.41 -0.55 8.40 8.77 1mkyA1 ASP 83 HA -0.04 0.15 0.71 -0.75 4.63 4.69 1mkyA1 ASP 83 HB2 -0.06 0.02 0.16 -0.04 2.71 2.79 1mkyA1 ASP 83 HB3 -0.05 -0.02 0.12 -0.04 2.70 2.71 1mkyA1 LEU 84 H -0.06 0.22 0.18 -0.55 8.37 8.16 1mkyA1 LEU 84 HA -0.08 0.28 0.56 -0.75 4.35 4.36 1mkyA1 LEU 84 HB2 -0.12 0.11 -0.27 -0.04 1.64 1.32 1mkyA1 LEU 84 HB3 -0.16 -0.09 -0.06 -0.04 1.64 1.29 1mkyA1 LEU 84 HG -0.11 0.00 -0.30 -0.04 1.64 1.20 1mkyA1 LEU 84 HD13 -0.08 0.04 -0.18 -0.04 0.93 0.68 1mkyA1 LEU 84 HD23 -0.18 -0.02 -0.13 -0.04 0.89 0.51 1mkyA1 VAL 85 H -0.10 0.65 0.29 -0.55 8.24 8.54 1mkyA1 VAL 85 HA -0.05 0.20 1.18 -0.75 4.13 4.70 1mkyA1 VAL 85 HB -0.16 0.04 0.04 -0.04 2.12 2.00 1mkyA1 VAL 85 HG13 -0.13 -0.04 -0.29 -0.04 0.97 0.48 1mkyA1 VAL 85 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.64 1mkyA1 LEU 86 H -0.00 0.86 0.37 -0.55 8.37 9.06 1mkyA1 LEU 86 HA -0.02 0.20 0.90 -0.75 4.35 4.67 1mkyA1 LEU 86 HB2 0.04 -0.08 0.21 -0.04 1.64 1.77 1mkyA1 LEU 86 HB3 0.02 -0.04 0.00 -0.04 1.64 1.57 1mkyA1 LEU 86 HG -0.01 0.04 -0.19 -0.04 1.64 1.44 1mkyA1 LEU 86 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 1mkyA1 LEU 86 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.65 1mkyA1 PHE 87 H 0.05 0.68 0.18 -0.55 8.34 8.69 1mkyA1 PHE 87 HA -0.08 0.15 0.73 -0.75 4.62 4.67 1mkyA1 PHE 87 HB2 -0.33 0.05 -0.07 -0.04 3.15 2.75 1mkyA1 PHE 87 HB3 -0.25 -0.03 0.08 -0.04 3.06 2.82 1mkyA1 PHE 87 HD2 -0.23 0.11 -0.10 -0.04 7.28 7.02 1mkyA1 PHE 87 HE2 0.12 -0.05 -0.07 -0.04 7.38 7.35 1mkyA1 PHE 87 HZ 0.08 0.11 0.04 -0.04 7.32 7.50 1mkyA1 VAL 88 H 0.20 0.77 0.40 -0.55 8.24 9.05 1mkyA1 VAL 88 HA -0.08 0.30 0.93 -0.75 4.13 4.52 1mkyA1 VAL 88 HB 0.06 -0.06 0.04 -0.04 2.12 2.12 1mkyA1 VAL 88 HG13 -0.00 -0.04 -0.19 -0.04 0.97 0.69 1mkyA1 VAL 88 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 1mkyA1 VAL 89 H -0.14 0.66 0.45 -0.55 8.24 8.67 1mkyA1 VAL 89 HA -0.08 0.11 0.89 -0.75 4.13 4.30 1mkyA1 VAL 89 HB -0.11 -0.05 -0.01 -0.04 2.12 1.91 1mkyA1 VAL 89 HG13 -0.55 0.02 -0.23 -0.04 0.97 0.16 1mkyA1 VAL 89 HG23 -0.13 0.04 -0.23 -0.04 0.95 0.59 1mkyA1 ASP 90 H -0.01 0.19 0.12 -0.55 8.40 8.14 1mkyA1 ASP 90 HA -0.01 0.13 0.66 -0.75 4.63 4.66 1mkyA1 ASP 90 HB2 0.01 0.09 0.13 -0.04 2.71 2.91 1mkyA1 ASP 90 HB3 0.02 0.02 0.25 -0.04 2.70 2.95 1mkyA1 GLY 91 H -0.03 0.72 0.22 -0.55 8.43 8.79 1mkyA1 GLY 91 HA2 0.20 0.03 0.26 -0.51 4.01 3.98 1mkyA1 GLY 91 HA3 -0.07 0.12 0.12 -0.51 4.01 3.67 1mkyA1 LYS 92 H 0.04 -0.07 -0.30 -0.55 8.42 7.53 1mkyA1 LYS 92 HA 0.08 0.17 0.74 -0.75 4.32 4.55 1mkyA1 LYS 92 HB2 0.03 -0.10 0.10 -0.04 1.87 1.86 1mkyA1 LYS 92 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 1mkyA1 LYS 92 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 1mkyA1 LYS 92 HG3 0.01 0.16 0.12 -0.04 1.46 1.71 1mkyA1 LYS 92 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1mkyA1 LYS 92 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1mkyA1 LYS 92 HE2 0.02 -0.07 0.09 -0.04 2.99 2.98 1mkyA1 LYS 92 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1mkyA1 ARG 93 H 0.03 -0.07 -0.02 -0.55 8.46 7.86 1mkyA1 ARG 93 HA 0.03 0.08 0.47 -0.75 4.34 4.16 1mkyA1 ARG 93 HB2 0.03 -0.03 0.09 -0.04 1.90 1.94 1mkyA1 ARG 93 HB3 0.03 -0.09 0.16 -0.04 1.80 1.86 1mkyA1 ARG 93 HG2 0.02 -0.07 -0.04 -0.04 1.67 1.54 1mkyA1 ARG 93 HG3 0.03 0.22 -0.39 -0.04 1.67 1.48 1mkyA1 ARG 93 HD2 0.02 0.05 0.03 -0.04 3.22 3.29 1mkyA1 ARG 93 HD3 0.02 -0.05 0.00 -0.04 3.22 3.16 1mkyA1 GLY 94 H 0.04 0.31 0.00 -0.55 8.43 8.24 1mkyA1 GLY 94 HA2 0.04 0.04 0.20 -0.51 4.01 3.78 1mkyA1 GLY 94 HA3 0.03 0.24 0.78 -0.51 4.01 4.55 1mkyA1 ILE 95 H 0.02 0.16 0.09 -0.55 8.25 7.96 1mkyA1 ILE 95 HA 0.02 -0.03 0.45 -0.75 4.18 3.87 1mkyA1 ILE 95 HB 0.02 0.03 -0.02 -0.04 1.89 1.88 1mkyA1 ILE 95 HG12 0.04 0.01 -0.23 -0.04 1.49 1.28 1mkyA1 ILE 95 HG13 0.05 -0.08 0.00 -0.04 1.21 1.14 1mkyA1 ILE 95 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 1mkyA1 ILE 95 HD13 0.05 0.02 -0.11 -0.04 0.88 0.81 1mkyA1 THR 96 H 0.04 0.08 0.25 -0.55 8.28 8.11 1mkyA1 THR 96 HA 0.03 0.31 0.87 -0.75 4.39 4.85 1mkyA1 THR 96 HB 0.04 -0.04 0.19 -0.04 4.32 4.46 1mkyA1 THR 96 HG23 0.03 0.10 -0.13 -0.04 1.22 1.18 1mkyA1 LYS 97 H 0.04 0.24 0.18 -0.55 8.42 8.32 1mkyA1 LYS 97 HA 0.05 0.15 0.43 -0.75 4.32 4.19 1mkyA1 LYS 97 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 1mkyA1 LYS 97 HB3 0.03 0.06 0.07 -0.04 1.79 1.91 1mkyA1 LYS 97 HG2 0.03 -0.02 0.11 -0.04 1.46 1.53 1mkyA1 LYS 97 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 1mkyA1 LYS 97 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1mkyA1 LYS 97 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1mkyA1 LYS 97 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1mkyA1 LYS 97 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1mkyA1 GLU 98 H 0.05 0.10 -0.11 -0.55 8.60 8.08 1mkyA1 GLU 98 HA 0.06 0.12 0.52 -0.75 4.29 4.23 1mkyA1 GLU 98 HB2 0.06 -0.02 0.11 -0.04 2.09 2.19 1mkyA1 GLU 98 HB3 0.07 0.04 0.05 -0.04 1.99 2.11 1mkyA1 GLU 98 HG2 0.04 0.03 0.07 -0.04 2.34 2.43 1mkyA1 GLU 98 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 1mkyA1 ASP 99 H 0.09 0.06 -0.23 -0.55 8.40 7.77 1mkyA1 ASP 99 HA 0.25 0.07 0.43 -0.75 4.63 4.63 1mkyA1 ASP 99 HB2 0.09 0.11 0.16 -0.04 2.71 3.03 1mkyA1 ASP 99 HB3 0.12 0.09 0.03 -0.04 2.70 2.90 1mkyA1 GLU 100 H 0.10 0.30 -0.25 -0.55 8.60 8.21 1mkyA1 GLU 100 HA 0.15 0.11 0.45 -0.75 4.29 4.24 1mkyA1 GLU 100 HB2 0.07 0.09 0.16 -0.04 2.09 2.37 1mkyA1 GLU 100 HB3 0.07 0.03 0.02 -0.04 1.99 2.06 1mkyA1 GLU 100 HG2 0.08 0.02 -0.05 -0.04 2.34 2.35 1mkyA1 GLU 100 HG3 0.07 0.18 0.00 -0.04 2.34 2.55 1mkyA1 SER 101 H 0.08 0.38 -0.08 -0.55 8.46 8.30 1mkyA1 SER 101 HA 0.07 0.09 0.52 -0.75 4.49 4.40 1mkyA1 SER 101 HB2 0.04 -0.06 0.10 -0.04 3.95 3.98 1mkyA1 SER 101 HB3 0.04 0.02 0.14 -0.04 3.93 4.09 1mkyA1 LEU 102 H 0.11 0.43 -0.14 -0.55 8.37 8.22 1mkyA1 LEU 102 HA 0.05 0.11 0.46 -0.75 4.35 4.21 1mkyA1 LEU 102 HB2 0.15 0.06 0.15 -0.04 1.64 1.96 1mkyA1 LEU 102 HB3 -0.19 0.00 -0.07 -0.04 1.64 1.35 1mkyA1 LEU 102 HG 0.08 -0.00 0.05 -0.04 1.64 1.72 1mkyA1 LEU 102 HD13 0.16 -0.03 -0.16 -0.04 0.93 0.87 1mkyA1 LEU 102 HD23 0.03 0.01 -0.15 -0.04 0.89 0.73 1mkyA1 ALA 103 H 0.17 0.48 -0.18 -0.55 8.40 8.32 1mkyA1 ALA 103 HA 0.06 0.01 0.37 -0.75 4.34 4.03 1mkyA1 ALA 103 HB3 0.37 0.07 0.14 -0.04 1.41 1.96 1mkyA1 ASP 104 H 0.09 0.44 -0.19 -0.55 8.40 8.20 1mkyA1 ASP 104 HA 0.02 0.04 0.40 -0.75 4.63 4.33 1mkyA1 ASP 104 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 1mkyA1 ASP 104 HB3 0.07 0.08 0.15 -0.04 2.70 2.96 1mkyA1 PHE 105 H 0.16 0.41 -0.22 -0.55 8.34 8.13 1mkyA1 PHE 105 HA -0.04 0.01 0.37 -0.75 4.62 4.21 1mkyA1 PHE 105 HB2 -0.03 -0.07 0.10 -0.04 3.15 3.12 1mkyA1 PHE 105 HB3 -0.09 0.09 0.19 -0.04 3.06 3.21 1mkyA1 PHE 105 HD2 -0.14 -0.03 -0.05 -0.04 7.28 7.02 1mkyA1 PHE 105 HE2 -0.45 -0.01 -0.09 -0.04 7.38 6.80 1mkyA1 PHE 105 HZ -0.11 0.23 -0.17 -0.04 7.32 7.23 1mkyA1 LEU 106 H -0.04 0.60 -0.09 -0.55 8.37 8.30 1mkyA1 LEU 106 HA -0.44 0.02 0.38 -0.75 4.35 3.56 1mkyA1 LEU 106 HB2 -0.07 0.07 0.12 -0.04 1.64 1.71 1mkyA1 LEU 106 HB3 -0.21 0.01 -0.07 -0.04 1.64 1.33 1mkyA1 LEU 106 HG -0.26 0.09 -0.00 -0.04 1.64 1.44 1mkyA1 LEU 106 HD13 -1.00 -0.04 -0.15 -0.04 0.93 -0.30 1mkyA1 LEU 106 HD23 -0.32 -0.00 -0.08 -0.04 0.89 0.45 1mkyA1 ARG 107 H 0.07 0.65 -0.11 -0.55 8.46 8.51 1mkyA1 ARG 107 HA 0.03 0.03 0.36 -0.75 4.34 4.02 1mkyA1 ARG 107 HB2 -0.05 0.06 0.16 -0.04 1.90 2.02 1mkyA1 ARG 107 HB3 -0.10 -0.07 0.01 -0.04 1.80 1.59 1mkyA1 ARG 107 HG2 -0.50 -0.02 0.01 -0.04 1.67 1.13 1mkyA1 ARG 107 HG3 -0.17 0.18 0.05 -0.04 1.67 1.69 1mkyA1 ARG 107 HD2 -0.22 -0.06 0.02 -0.04 3.22 2.91 1mkyA1 ARG 107 HD3 -0.36 0.06 0.03 -0.04 3.22 2.92 1mkyA1 LYS 108 H -0.11 0.52 -0.19 -0.55 8.42 8.09 1mkyA1 LYS 108 HA -0.08 -0.05 0.36 -0.75 4.32 3.78 1mkyA1 LYS 108 HB2 -0.06 -0.04 0.12 -0.04 1.87 1.85 1mkyA1 LYS 108 HB3 -0.18 0.18 0.17 -0.04 1.79 1.92 1mkyA1 LYS 108 HG2 -0.10 0.04 -0.23 -0.04 1.46 1.13 1mkyA1 LYS 108 HG3 -0.05 -0.08 0.02 -0.04 1.46 1.31 1mkyA1 LYS 108 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1mkyA1 LYS 108 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 1mkyA1 LYS 108 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 1mkyA1 LYS 108 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1mkyA1 SER 109 H -0.37 0.44 -0.28 -0.55 8.46 7.70 1mkyA1 SER 109 HA -0.24 0.00 0.42 -0.75 4.49 3.92 1mkyA1 SER 109 HB2 -0.34 -0.00 0.06 -0.04 3.95 3.63 1mkyA1 SER 109 HB3 -0.79 0.05 0.11 -0.04 3.93 3.26 1mkyA1 THR 110 H -0.12 0.42 -0.39 -0.55 8.28 7.64 1mkyA1 THR 110 HA -0.05 0.05 0.27 -0.75 4.39 3.91 1mkyA1 THR 110 HB -0.04 -0.13 0.15 -0.04 4.32 4.25 1mkyA1 THR 110 HG23 -0.06 0.02 -0.20 -0.04 1.22 0.94 1mkyA1 VAL 111 H -0.13 0.02 -0.57 -0.55 8.24 7.01 1mkyA1 VAL 111 HA -0.07 0.07 0.38 -0.75 4.13 3.76 1mkyA1 VAL 111 HB -0.15 -0.11 -0.09 -0.04 2.12 1.73 1mkyA1 VAL 111 HG13 -0.09 0.06 -0.24 -0.04 0.97 0.67 1mkyA1 VAL 111 HG23 -0.11 0.05 -0.20 -0.04 0.95 0.65 1mkyA1 ASP 112 H -0.05 0.16 0.14 -0.55 8.40 8.10 1mkyA1 ASP 112 HA -0.00 0.01 0.40 -0.75 4.63 4.29 1mkyA1 ASP 112 HB2 -0.05 0.15 0.19 -0.04 2.71 2.96 1mkyA1 ASP 112 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.58 1mkyA1 THR 113 H 0.02 0.18 0.21 -0.55 8.28 8.15 1mkyA1 THR 113 HA -0.13 0.18 1.06 -0.75 4.39 4.75 1mkyA1 THR 113 HB -0.34 -0.02 -0.01 -0.04 4.32 3.91 1mkyA1 THR 113 HG23 -0.59 -0.05 -0.27 -0.04 1.22 0.28 1mkyA1 ILE 114 H -0.09 0.71 0.35 -0.55 8.25 8.67 1mkyA1 ILE 114 HA -0.02 0.20 0.91 -0.75 4.18 4.52 1mkyA1 ILE 114 HB -0.05 -0.04 0.11 -0.04 1.89 1.87 1mkyA1 ILE 114 HG12 -0.04 0.06 -0.10 -0.04 1.49 1.36 1mkyA1 ILE 114 HG13 -0.06 0.00 -0.26 -0.04 1.21 0.85 1mkyA1 ILE 114 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.63 1mkyA1 ILE 114 HD13 -0.08 -0.01 -0.18 -0.04 0.88 0.57 1mkyA1 LEU 115 H 0.01 0.30 0.07 -0.55 8.37 8.20 1mkyA1 LEU 115 HA -0.08 0.18 0.74 -0.75 4.35 4.43 1mkyA1 LEU 115 HB2 0.08 0.02 -0.05 -0.04 1.64 1.64 1mkyA1 LEU 115 HB3 0.01 0.08 -0.05 -0.04 1.64 1.64 1mkyA1 LEU 115 HG -0.11 -0.13 -0.34 -0.04 1.64 1.02 1mkyA1 LEU 115 HD13 -0.41 0.04 -0.08 -0.04 0.93 0.44 1mkyA1 LEU 115 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 1mkyA1 VAL 116 H -0.11 0.81 0.31 -0.55 8.24 8.69 1mkyA1 VAL 116 HA -0.06 0.15 0.94 -0.75 4.13 4.40 1mkyA1 VAL 116 HB -0.04 -0.04 -0.04 -0.04 2.12 1.96 1mkyA1 VAL 116 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.61 1mkyA1 VAL 116 HG23 -0.03 0.04 -0.27 -0.04 0.95 0.65 1mkyA1 ALA 117 H -0.10 0.62 0.06 -0.55 8.40 8.43 1mkyA1 ALA 117 HA -0.09 0.14 0.79 -0.75 4.34 4.42 1mkyA1 ALA 117 HB3 -0.14 -0.01 -0.07 -0.04 1.41 1.15 1mkyA1 ASN 118 H -0.07 0.53 0.26 -0.55 8.53 8.70 1mkyA1 ASN 118 HA -0.08 0.11 0.51 -0.75 4.76 4.55 1mkyA1 ASN 118 HB2 -0.02 0.06 0.04 -0.04 2.88 2.91 1mkyA1 ASN 118 HB3 -0.02 0.18 0.14 -0.04 2.79 3.05 1mkyA1 ASN 118 HD21 0.02 -0.18 0.13 -0.04 7.03 6.95 1mkyA1 ASN 118 HD22 0.01 0.70 0.26 -0.04 7.74 8.67 1mkyA1 LYS 119 H -0.02 -0.03 0.29 -0.55 8.42 8.10 1mkyA1 LYS 119 HA 0.00 -0.07 0.42 -0.75 4.32 3.92 1mkyA1 LYS 119 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1mkyA1 LYS 119 HB3 0.01 0.01 0.23 -0.04 1.79 2.00 1mkyA1 LYS 119 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1mkyA1 LYS 119 HG3 0.00 0.02 -0.18 -0.04 1.46 1.27 1mkyA1 LYS 119 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1mkyA1 LYS 119 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 1mkyA1 LYS 119 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 1mkyA1 LYS 119 HE3 0.02 0.02 -0.28 -0.04 2.99 2.71 1mkyA1 ALA 120 H -0.14 0.61 -0.13 -0.55 8.40 8.19 1mkyA1 ALA 120 HA -0.15 0.20 0.70 -0.75 4.34 4.33 1mkyA1 ALA 120 HB3 -0.64 0.02 -0.01 -0.04 1.41 0.74 1mkyA1 GLU 121 H -0.10 0.11 -0.41 -0.55 8.60 7.65 1mkyA1 GLU 121 HA -0.10 0.09 0.27 -0.75 4.29 3.80 1mkyA1 GLU 121 HB2 -0.22 0.06 -0.04 -0.04 2.09 1.85 1mkyA1 GLU 121 HB3 -0.27 -0.05 0.01 -0.04 1.99 1.64 1mkyA1 GLU 121 HG2 -0.11 -0.16 -0.00 -0.04 2.34 2.03 1mkyA1 GLU 121 HG3 -0.24 0.06 -0.06 -0.04 2.34 2.06 1mkyA1 ASN 122 H -0.05 0.13 -0.27 -0.55 8.53 7.80 1mkyA1 ASN 122 HA -0.01 0.13 0.59 -0.75 4.76 4.71 1mkyA1 ASN 122 HB2 -0.01 0.05 0.07 -0.04 2.88 2.94 1mkyA1 ASN 122 HB3 0.02 0.04 0.16 -0.04 2.79 2.97 1mkyA1 ASN 122 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 1mkyA1 ASN 122 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1mkyA1 LEU 123 H 0.01 0.43 0.05 -0.55 8.37 8.31 1mkyA1 LEU 123 HA 0.11 0.12 0.28 -0.75 4.35 4.11 1mkyA1 LEU 123 HB2 0.02 0.13 0.12 -0.04 1.64 1.86 1mkyA1 LEU 123 HB3 0.04 -0.06 0.08 -0.04 1.64 1.67 1mkyA1 LEU 123 HG 0.11 -0.04 -0.07 -0.04 1.64 1.60 1mkyA1 LEU 123 HD13 0.08 0.02 0.03 -0.04 0.93 1.02 1mkyA1 LEU 123 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 1mkyA1 ARG 124 H 0.04 0.09 -0.14 -0.55 8.46 7.91 1mkyA1 ARG 124 HA 0.05 0.12 0.40 -0.75 4.34 4.15 1mkyA1 GLU 125 H 0.05 0.08 -0.20 -0.55 8.60 7.99 1mkyA1 GLU 125 HA 0.03 0.08 0.46 -0.75 4.29 4.11 1mkyA1 GLU 125 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 1mkyA1 GLU 125 HB3 0.05 0.07 0.12 -0.04 1.99 2.19 1mkyA1 GLU 125 HG2 0.06 0.06 -0.23 -0.04 2.34 2.18 1mkyA1 GLU 125 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 1mkyA1 PHE 126 H 0.19 0.49 -0.14 -0.55 8.34 8.33 1mkyA1 PHE 126 HA -0.00 0.10 0.46 -0.75 4.62 4.42 1mkyA1 PHE 126 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 1mkyA1 PHE 126 HB3 -0.01 0.11 0.16 -0.04 3.06 3.28 1mkyA1 PHE 126 HD2 -0.01 0.17 0.04 -0.04 7.28 7.43 1mkyA1 PHE 126 HE2 -0.04 0.04 -0.10 -0.04 7.38 7.25 1mkyA1 PHE 126 HZ -0.07 0.03 -0.15 -0.04 7.32 7.10 1mkyA1 GLU 127 H 0.09 0.61 -0.02 -0.55 8.60 8.74 1mkyA1 GLU 127 HA -0.36 -0.03 0.40 -0.75 4.29 3.55 1mkyA1 GLU 127 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 1mkyA1 GLU 127 HB3 -0.02 -0.02 0.09 -0.04 1.99 1.99 1mkyA1 GLU 127 HG2 0.13 -0.04 0.06 -0.04 2.34 2.45 1mkyA1 GLU 127 HG3 0.17 0.38 0.17 -0.04 2.34 3.02 1mkyA1 ARG 128 H -0.04 0.20 -0.56 -0.55 8.46 7.51 1mkyA1 ARG 128 HA -0.04 0.09 0.68 -0.75 4.34 4.33 1mkyA1 ARG 128 HB2 -0.01 0.03 0.11 -0.04 1.90 1.99 1mkyA1 ARG 128 HB3 -0.01 0.02 0.20 -0.04 1.80 1.98 1mkyA1 ARG 128 HG2 -0.01 0.02 -0.15 -0.04 1.67 1.49 1mkyA1 ARG 128 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1mkyA1 ARG 128 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1mkyA1 ARG 128 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1mkyA1 GLU 129 H -0.04 0.71 0.20 -0.55 8.60 8.92 1mkyA1 GLU 129 HA -0.03 0.14 0.80 -0.75 4.29 4.44 1mkyA1 GLU 129 HB2 0.01 0.08 0.13 -0.04 2.09 2.26 1mkyA1 GLU 129 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 1mkyA1 GLU 129 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1mkyA1 GLU 129 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1mkyA1 VAL 130 H -0.19 0.56 0.22 -0.55 8.24 8.28 1mkyA1 VAL 130 HA -0.06 0.21 1.18 -0.75 4.13 4.71 1mkyA1 VAL 130 HB -0.01 0.03 0.11 -0.04 2.12 2.21 1mkyA1 VAL 130 HG13 0.07 -0.05 -0.17 -0.04 0.97 0.78 1mkyA1 VAL 130 HG23 0.06 0.02 -0.29 -0.04 0.95 0.70 1mkyA1 LYS 131 H -0.76 0.55 0.11 -0.55 8.42 7.77 1mkyA1 LYS 131 HA -0.47 -0.02 0.28 -0.75 4.32 3.37 1mkyA1 LYS 131 HB2 -1.18 -0.06 -0.03 -0.04 1.87 0.56 1mkyA1 LYS 131 HB3 -0.33 0.16 0.12 -0.04 1.79 1.71 1mkyA1 LYS 131 HG2 0.01 0.00 -0.20 -0.04 1.46 1.23 1mkyA1 LYS 131 HG3 -0.20 -0.01 0.01 -0.04 1.46 1.22 1mkyA1 LYS 131 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1mkyA1 LYS 131 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1mkyA1 LYS 131 HE2 0.18 -0.02 -0.02 -0.04 2.99 3.09 1mkyA1 LYS 131 HE3 0.04 0.07 0.00 -0.04 2.99 3.05 1mkyA1 PRO 132 HA 0.22 0.04 0.39 -0.51 4.44 4.58 1mkyA1 PRO 132 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.22 1mkyA1 PRO 132 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 1mkyA1 PRO 132 HG2 -0.04 0.15 -0.01 -0.04 2.03 2.09 1mkyA1 PRO 132 HG3 -0.01 0.01 0.05 -0.04 2.03 2.03 1mkyA1 PRO 132 HD2 -0.12 0.07 -0.52 -0.04 3.68 3.07 1mkyA1 PRO 132 HD3 -0.16 0.19 -0.02 -0.04 3.65 3.62 1mkyA1 GLU 133 H -0.01 0.27 -0.19 -0.55 8.60 8.12 1mkyA1 GLU 133 HA 0.04 0.04 0.42 -0.75 4.29 4.03 1mkyA1 GLU 133 HB2 0.02 -0.06 0.10 -0.04 2.09 2.10 1mkyA1 GLU 133 HB3 0.00 0.03 0.11 -0.04 1.99 2.10 1mkyA1 GLU 133 HG2 -0.03 0.43 0.16 -0.04 2.34 2.87 1mkyA1 GLU 133 HG3 0.00 -0.10 -0.15 -0.04 2.34 2.05 1mkyA1 LEU 134 H -0.03 0.45 -0.34 -0.55 8.37 7.90 1mkyA1 LEU 134 HA -0.01 -0.03 0.39 -0.75 4.35 3.95 1mkyA1 LEU 134 HB2 -0.14 0.21 0.05 -0.04 1.64 1.72 1mkyA1 LEU 134 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.47 1mkyA1 LEU 134 HG -0.03 0.24 -0.14 -0.04 1.64 1.67 1mkyA1 LEU 134 HD13 0.15 -0.02 -0.19 -0.04 0.93 0.83 1mkyA1 LEU 134 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.64 1mkyA1 TYR 135 H 0.13 0.47 -0.33 -0.55 8.29 8.01 1mkyA1 TYR 135 HA 0.02 0.15 0.41 -0.75 4.56 4.38 1mkyA1 TYR 135 HB2 -0.01 0.23 0.13 -0.04 3.06 3.36 1mkyA1 TYR 135 HB3 -0.01 -0.07 -0.01 -0.04 2.98 2.85 1mkyA1 TYR 135 HD2 -0.01 0.05 0.01 -0.04 7.15 7.15 1mkyA1 TYR 135 HE2 -0.01 -0.06 -0.11 -0.04 6.85 6.62 1mkyA1 SER 136 H 0.10 0.39 -0.35 -0.55 8.46 8.05 1mkyA1 SER 136 HA 0.05 0.06 0.38 -0.75 4.49 4.22 1mkyA1 SER 136 HB2 0.04 -0.05 0.10 -0.04 3.95 4.00 1mkyA1 SER 136 HB3 0.05 -0.02 0.11 -0.04 3.93 4.03 1mkyA1 LEU 137 H 0.07 0.39 -0.57 -0.55 8.37 7.71 1mkyA1 LEU 137 HA 0.11 0.06 0.47 -0.75 4.35 4.24 1mkyA1 LEU 137 HB2 0.19 0.12 0.02 -0.04 1.64 1.93 1mkyA1 LEU 137 HB3 0.44 -0.02 0.02 -0.04 1.64 2.04 1mkyA1 LEU 137 HG 0.07 0.02 -0.02 -0.04 1.64 1.67 1mkyA1 LEU 137 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1mkyA1 LEU 137 HD23 0.17 -0.01 -0.14 -0.04 0.89 0.87 1mkyA1 GLY 138 H 0.01 0.37 -0.28 -0.55 8.43 7.98 1mkyA1 GLY 138 HA2 -0.11 0.00 0.27 -0.51 4.01 3.66 1mkyA1 GLY 138 HA3 -0.30 0.15 0.50 -0.51 4.01 3.85 1mkyA1 PHE 139 H 0.08 0.11 -0.15 -0.55 8.34 7.82 1mkyA1 PHE 139 HA 0.03 0.26 0.87 -0.75 4.62 5.04 1mkyA1 PHE 139 HB2 0.07 -0.04 -0.09 -0.04 3.15 3.05 1mkyA1 PHE 139 HB3 0.05 -0.01 0.05 -0.04 3.06 3.11 1mkyA1 PHE 139 HD2 0.15 -0.03 -0.14 -0.04 7.28 7.22 1mkyA1 PHE 139 HE2 0.02 0.01 -0.08 -0.04 7.38 7.29 1mkyA1 PHE 139 HZ -0.10 -0.04 -0.18 -0.04 7.32 6.96 1mkyA1 GLY 140 H 0.07 0.04 -0.14 -0.55 8.43 7.86 1mkyA1 GLY 140 HA2 0.16 -0.01 0.29 -0.51 4.01 3.93 1mkyA1 GLY 140 HA3 0.09 0.12 0.48 -0.51 4.01 4.20 1mkyA1 GLU 141 H 0.08 0.08 0.14 -0.55 8.60 8.36 1mkyA1 GLU 141 HA -0.56 0.08 0.46 -0.75 4.29 3.52 1mkyA1 GLU 141 HB2 0.20 -0.06 0.10 -0.04 2.09 2.28 1mkyA1 GLU 141 HB3 0.06 -0.02 0.15 -0.04 1.99 2.14 1mkyA1 GLU 141 HG2 0.02 0.16 -0.21 -0.04 2.34 2.27 1mkyA1 GLU 141 HG3 0.00 -0.00 0.01 -0.04 2.34 2.30 1mkyA1 PRO 142 HA -0.04 0.27 0.43 -0.51 4.44 4.59 1mkyA1 PRO 142 HB2 0.05 -0.08 -0.22 -0.04 2.28 1.98 1mkyA1 PRO 142 HB3 -0.05 0.02 -0.12 -0.04 2.02 1.83 1mkyA1 PRO 142 HG2 0.15 -0.02 -0.03 -0.04 2.03 2.09 1mkyA1 PRO 142 HG3 -0.01 -0.01 -0.03 -0.04 2.03 1.95 1mkyA1 PRO 142 HD2 -0.44 0.01 0.17 -0.04 3.68 3.38 1mkyA1 PRO 142 HD3 -0.44 0.22 0.08 -0.04 3.65 3.48 1mkyA1 ILE 143 H -0.03 0.55 0.30 -0.55 8.25 8.52 1mkyA1 ILE 143 HA -0.00 0.17 0.74 -0.75 4.18 4.33 1mkyA1 ILE 143 HB -0.04 -0.08 0.14 -0.04 1.89 1.87 1mkyA1 ILE 143 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 1mkyA1 ILE 143 HG13 -0.02 0.15 0.04 -0.04 1.21 1.34 1mkyA1 ILE 143 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.72 1mkyA1 ILE 143 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.71 1mkyA1 PRO 144 HA -0.36 0.19 0.70 -0.51 4.44 4.46 1mkyA1 PRO 144 HB2 -0.33 0.03 0.00 -0.04 2.28 1.94 1mkyA1 PRO 144 HB3 -0.63 -0.01 0.05 -0.04 2.02 1.39 1mkyA1 PRO 144 HG2 -0.04 -0.02 0.15 -0.04 2.03 2.08 1mkyA1 PRO 144 HG3 0.06 0.00 0.08 -0.04 2.03 2.13 1mkyA1 PRO 144 HD2 0.01 0.07 0.26 -0.04 3.68 3.97 1mkyA1 PRO 144 HD3 0.08 0.31 0.13 -0.04 3.65 4.13 1mkyA1 VAL 145 H -0.20 0.64 0.33 -0.55 8.24 8.47 1mkyA1 VAL 145 HA -0.07 0.26 0.63 -0.75 4.13 4.19 1mkyA1 VAL 145 HB -0.02 0.02 -0.05 -0.04 2.12 2.02 1mkyA1 VAL 145 HG13 -0.05 0.08 -0.48 -0.04 0.97 0.48 1mkyA1 VAL 145 HG23 -0.04 -0.05 -0.34 -0.04 0.95 0.48 1mkyA1 SER 146 H -0.01 0.58 0.09 -0.55 8.46 8.58 1mkyA1 SER 146 HA 0.01 -0.11 0.79 -0.75 4.49 4.43 1mkyA1 SER 146 HB2 -0.02 0.05 -0.14 -0.04 3.95 3.80 1mkyA1 SER 146 HB3 0.05 0.07 0.05 -0.04 3.93 4.06 1mkyA1 ALA 147 H 0.02 0.13 0.12 -0.55 8.40 8.13 1mkyA1 ALA 147 HA 0.03 0.19 0.50 -0.75 4.34 4.30 1mkyA1 ALA 147 HB3 0.03 0.05 -0.07 -0.04 1.41 1.38 1mkyA1 GLU 148 H 0.04 -0.04 -0.01 -0.55 8.60 8.04 1mkyA1 GLU 148 HA -0.05 0.19 0.38 -0.75 4.29 4.06 1mkyA1 GLU 148 HB2 0.03 -0.12 0.08 -0.04 2.09 2.05 1mkyA1 GLU 148 HB3 -0.20 0.10 0.01 -0.04 1.99 1.85 1mkyA1 GLU 148 HG2 -0.01 0.06 0.02 -0.04 2.34 2.38 1mkyA1 GLU 148 HG3 -0.01 0.08 0.02 -0.04 2.34 2.39 1mkyA1 HIS 149 H 0.16 -0.11 -0.38 -0.55 8.41 7.54 1mkyA1 HIS 149 HA 0.00 0.28 0.76 -0.75 4.63 4.93 1mkyA1 HIS 149 HB2 -0.01 -0.10 -0.04 -0.04 3.26 3.07 1mkyA1 HIS 149 HB3 0.00 0.07 0.07 -0.04 3.20 3.30 1mkyA1 HIS 149 HD2 0.00 0.06 -0.03 -0.04 6.97 6.96 1mkyA1 HIS 149 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.66 1mkyA1 ASN 150 H 0.04 0.20 -0.48 -0.55 8.53 7.75 1mkyA1 ASN 150 HA 0.04 0.04 0.35 -0.75 4.76 4.43 1mkyA1 ASN 150 HB2 0.02 0.08 -0.08 -0.04 2.88 2.85 1mkyA1 ASN 150 HB3 0.03 0.12 0.07 -0.04 2.79 2.97 1mkyA1 ASN 150 HD21 0.03 -0.01 0.04 -0.04 7.03 7.04 1mkyA1 ASN 150 HD22 0.02 0.01 0.06 -0.04 7.74 7.80 1mkyA1 ILE 151 H 0.04 0.43 0.09 -0.55 8.25 8.26 1mkyA1 ILE 151 HA 0.03 0.24 1.02 -0.75 4.18 4.71 1mkyA1 ILE 151 HB 0.00 -0.18 0.01 -0.04 1.89 1.68 1mkyA1 ILE 151 HG12 0.03 0.12 -0.11 -0.04 1.49 1.48 1mkyA1 ILE 151 HG13 0.08 0.03 -0.59 -0.04 1.21 0.69 1mkyA1 ILE 151 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.77 1mkyA1 ILE 151 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 1mkyA1 ASN 152 H 0.03 0.22 0.14 -0.55 8.53 8.38 1mkyA1 ASN 152 HA 0.03 -0.02 0.35 -0.75 4.76 4.37 1mkyA1 ASN 152 HB2 -0.01 -0.06 -0.21 -0.04 2.88 2.56 1mkyA1 ASN 152 HB3 -0.02 0.21 0.17 -0.04 2.79 3.11 1mkyA1 ASN 152 HD21 -0.00 -0.05 0.05 -0.04 7.03 6.99 1mkyA1 ASN 152 HD22 -0.03 0.40 0.04 -0.04 7.74 8.11 1mkyA1 LEU 153 H 0.04 0.06 -0.55 -0.55 8.37 7.37 1mkyA1 LEU 153 HA 0.01 0.14 0.36 -0.75 4.35 4.11 1mkyA1 LEU 153 HB2 0.06 -0.02 -0.07 -0.04 1.64 1.57 1mkyA1 LEU 153 HB3 0.04 0.13 -0.05 -0.04 1.64 1.72 1mkyA1 LEU 153 HG 0.03 -0.12 -0.17 -0.04 1.64 1.34 1mkyA1 LEU 153 HD13 0.03 0.03 -0.00 -0.04 0.93 0.94 1mkyA1 LEU 153 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1mkyA1 ASP 154 H 0.09 -0.06 -0.21 -0.55 8.40 7.67 1mkyA1 ASP 154 HA 0.26 0.17 0.41 -0.75 4.63 4.72 1mkyA1 ASP 154 HB2 0.34 0.05 -0.01 -0.04 2.71 3.05 1mkyA1 ASP 154 HB3 0.21 0.03 0.04 -0.04 2.70 2.95 1mkyA1 THR 155 H 0.06 -0.01 -0.37 -0.55 8.28 7.41 1mkyA1 THR 155 HA 0.05 0.05 0.27 -0.75 4.39 4.01 1mkyA1 THR 155 HB 0.02 0.17 0.11 -0.04 4.32 4.58 1mkyA1 THR 155 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 1mkyA1 LEU 157 HA -0.24 -0.07 0.29 -0.75 4.35 3.58 1mkyA1 LEU 157 HB2 -0.34 0.05 0.13 -0.04 1.64 1.44 1mkyA1 LEU 157 HB3 -1.22 -0.04 -0.12 -0.04 1.64 0.22 1mkyA1 LEU 157 HG -0.04 0.01 0.05 -0.04 1.64 1.62 1mkyA1 LEU 157 HD13 0.20 -0.00 -0.05 -0.04 0.93 1.04 1mkyA1 LEU 157 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1mkyA1 GLU 158 H -0.32 0.62 -0.67 -0.55 8.60 7.68 1mkyA1 GLU 158 HA -0.43 -0.00 0.39 -0.75 4.29 3.49 1mkyA1 GLU 158 HB2 0.08 0.13 0.10 -0.04 2.09 2.36 1mkyA1 GLU 158 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 1mkyA1 GLU 158 HG2 0.05 -0.03 -0.03 -0.04 2.34 2.29 1mkyA1 GLU 158 HG3 0.27 -0.01 0.03 -0.04 2.34 2.59 1mkyA1 THR 159 H -0.13 0.54 0.21 -0.55 8.28 8.35 1mkyA1 THR 159 HA -0.07 0.01 0.41 -0.75 4.39 3.99 1mkyA1 THR 159 HB -0.08 0.02 -0.05 -0.04 4.32 4.16 1mkyA1 THR 159 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.02 1mkyA1 ILE 160 H -0.19 0.18 -0.32 -0.55 8.25 7.37 1mkyA1 ILE 160 HA -0.17 0.04 0.33 -0.75 4.18 3.63 1mkyA1 ILE 160 HB -0.23 0.15 0.09 -0.04 1.89 1.86 1mkyA1 ILE 160 HG12 -0.16 -0.00 -0.10 -0.04 1.49 1.18 1mkyA1 ILE 160 HG13 -0.13 -0.07 -0.08 -0.04 1.21 0.88 1mkyA1 ILE 160 HG23 -0.53 0.00 -0.25 -0.04 0.93 0.11 1mkyA1 ILE 160 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 1mkyA1 ILE 161 H -0.29 0.65 -0.10 -0.55 8.25 7.95 1mkyA1 ILE 161 HA -0.12 0.04 0.30 -0.75 4.18 3.65 1mkyA1 ILE 161 HB -0.24 0.08 0.12 -0.04 1.89 1.81 1mkyA1 ILE 161 HG12 -0.53 0.19 -0.01 -0.04 1.49 1.09 1mkyA1 ILE 161 HG13 -0.95 -0.05 -0.08 -0.04 1.21 0.09 1mkyA1 ILE 161 HG23 0.10 -0.02 -0.14 -0.04 0.93 0.83 1mkyA1 ILE 161 HD13 0.15 -0.01 -0.14 -0.04 0.88 0.84 1mkyA1 LYS 162 H -0.10 0.56 -0.18 -0.55 8.42 8.15 1mkyA1 LYS 162 HA -0.01 -0.02 0.36 -0.75 4.32 3.90 1mkyA1 LYS 162 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1mkyA1 LYS 162 HB3 -0.04 0.10 0.15 -0.04 1.79 1.96 1mkyA1 LYS 162 HG2 -0.02 0.01 -0.20 -0.04 1.46 1.21 1mkyA1 LYS 162 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1mkyA1 LYS 162 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1mkyA1 LYS 162 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1mkyA1 LYS 162 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 1mkyA1 LYS 162 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1mkyA1 LYS 163 H -0.08 0.55 -0.17 -0.55 8.42 8.16 1mkyA1 LYS 163 HA -0.04 -0.02 0.37 -0.75 4.32 3.88 1mkyA1 LYS 163 HB2 -0.10 0.11 0.12 -0.04 1.87 1.96 1mkyA1 LYS 163 HB3 -0.07 -0.00 -0.03 -0.04 1.79 1.65 1mkyA1 LYS 163 HG2 -0.04 -0.08 0.02 -0.04 1.46 1.32 1mkyA1 LYS 163 HG3 -0.06 0.19 0.07 -0.04 1.46 1.62 1mkyA1 LYS 163 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.46 1mkyA1 LYS 163 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.54 1mkyA1 LYS 163 HE2 -0.04 -0.04 -0.08 -0.04 2.99 2.80 1mkyA1 LYS 163 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.89 1mkyA1 LEU 164 H -0.11 0.58 -0.16 -0.55 8.37 8.14 1mkyA1 LEU 164 HA -0.07 0.06 0.42 -0.75 4.35 4.00 1mkyA1 LEU 164 HB2 -0.09 0.07 0.08 -0.04 1.64 1.66 1mkyA1 LEU 164 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.45 1mkyA1 LEU 164 HG -0.23 0.19 -0.03 -0.04 1.64 1.53 1mkyA1 LEU 164 HD13 -0.44 -0.02 -0.20 -0.04 0.93 0.23 1mkyA1 LEU 164 HD23 -0.15 -0.01 -0.14 -0.04 0.89 0.55 1mkyA1 GLU 165 H -0.03 0.61 -0.10 -0.55 8.60 8.53 1mkyA1 GLU 165 HA 0.00 0.15 0.50 -0.75 4.29 4.19 1mkyA1 GLU 165 HB2 0.00 0.07 0.14 -0.04 2.09 2.26 1mkyA1 GLU 165 HB3 0.02 -0.09 0.05 -0.04 1.99 1.93 1mkyA1 GLU 165 HG2 0.04 -0.01 0.04 -0.04 2.34 2.36 1mkyA1 GLU 165 HG3 0.02 0.35 0.09 -0.04 2.34 2.75 1mkyA1 GLU 166 H -0.02 0.65 -0.10 -0.55 8.60 8.59 1mkyA1 GLU 166 HA -0.01 -0.04 0.43 -0.75 4.29 3.93 1mkyA1 GLU 166 HB2 -0.02 0.16 0.16 -0.04 2.09 2.35 1mkyA1 GLU 166 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1mkyA1 GLU 166 HG2 -0.01 -0.09 0.06 -0.04 2.34 2.26 1mkyA1 GLU 166 HG3 -0.01 0.12 0.06 -0.04 2.34 2.47 1mkyA1 LYS 167 H -0.02 0.35 -0.53 -0.55 8.42 7.66 1mkyA1 LYS 167 HA -0.01 0.05 0.64 -0.75 4.32 4.24 1mkyA1 LYS 167 HB2 -0.03 0.10 0.14 -0.04 1.87 2.05 1mkyA1 LYS 167 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.88 1mkyA1 LYS 167 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.34 1mkyA1 LYS 167 HG3 -0.03 0.33 0.11 -0.04 1.46 1.82 1mkyA1 LYS 167 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.56 1mkyA1 LYS 167 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.61 1mkyA1 LYS 167 HE2 -0.03 -0.04 0.11 -0.04 2.99 2.99 1mkyA1 LYS 167 HE3 -0.03 -0.08 0.09 -0.04 2.99 2.93 1mkyA1 GLY 168 H -0.01 0.50 -0.50 -0.55 8.43 7.88 1mkyA1 GLY 168 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 1mkyA1 GLY 168 HA3 -0.00 0.01 0.47 -0.51 4.01 3.98 1mkyA1 LEU 169 H -0.01 0.34 -0.11 -0.55 8.37 8.05 1mkyA1 LEU 169 HA 0.00 0.06 0.56 -0.75 4.35 4.22 1mkyA1 LEU 169 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 1mkyA1 LEU 169 HB3 0.01 0.05 -0.05 -0.04 1.64 1.60 1mkyA1 LEU 169 HG -0.02 0.04 -0.06 -0.04 1.64 1.56 1mkyA1 LEU 169 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.88 1mkyA1 LEU 169 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1mkyA1 ASP 170 H 0.02 0.19 0.19 -0.55 8.40 8.25 1mkyA1 ASP 170 HA 0.03 0.05 0.75 -0.75 4.63 4.70 1mkyA1 ASP 170 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 1mkyA1 ASP 170 HB3 0.02 0.10 0.23 -0.04 2.70 3.01 1mkyA1 LEU 171 H 0.06 0.13 0.17 -0.55 8.37 8.18 1mkyA1 LEU 171 HA 0.08 0.38 0.85 -0.75 4.35 4.91 1mkyA1 LEU 171 HB2 0.12 -0.08 0.05 -0.04 1.64 1.69 1mkyA1 LEU 171 HB3 0.15 0.11 0.18 -0.04 1.64 2.03 1mkyA1 LEU 171 HG 0.06 0.07 -0.17 -0.04 1.64 1.55 1mkyA1 LEU 171 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1mkyA1 LEU 171 HD23 0.07 0.04 -0.24 -0.04 0.89 0.72 1mkyA1 GLU 172 H 0.05 -0.08 -0.10 -0.55 8.60 7.93 1mkyA1 GLU 172 HA 0.06 0.31 1.02 -0.75 4.29 4.93 1mkyA1 GLU 172 HB2 0.04 -0.09 0.12 -0.04 2.09 2.13 1mkyA1 GLU 172 HB3 0.04 0.01 -0.03 -0.04 1.99 1.98 1mkyA1 GLU 172 HG2 0.07 0.10 -0.10 -0.04 2.34 2.37 1mkyA1 GLU 172 HG3 0.08 -0.11 -0.17 -0.04 2.34 2.09 1mkyA1 SER 173 H 0.03 -0.03 0.06 -0.55 8.46 7.97 1mkyA1 SER 173 HA 0.03 0.07 0.58 -0.75 4.49 4.42 1mkyA1 SER 173 HB2 0.02 0.11 -0.01 -0.04 3.95 4.03 1mkyA1 SER 173 HB3 0.02 -0.07 0.07 -0.04 3.93 3.91 1mkyA1 LYS 174 H 0.03 0.06 0.16 -0.55 8.42 8.11 1mkyA1 LYS 174 HA 0.02 0.17 0.56 -0.75 4.32 4.32 1mkyA1 LYS 174 HB2 0.03 -0.10 0.14 -0.04 1.87 1.90 1mkyA1 LYS 174 HB3 0.03 0.11 -0.02 -0.04 1.79 1.86 1mkyA1 LYS 174 HG2 0.02 0.05 0.02 -0.04 1.46 1.52 1mkyA1 LYS 174 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 1mkyA1 LYS 174 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 1mkyA1 LYS 174 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 1mkyA1 LYS 174 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1mkyA1 LYS 174 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1mkyA1 PRO 175 HA 0.02 -0.04 0.38 -0.51 4.44 4.28 1mkyA1 PRO 175 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1mkyA1 PRO 175 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 1mkyA1 PRO 175 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1mkyA1 PRO 175 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1mkyA1 PRO 175 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 1mkyA1 PRO 175 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 1mkyA1 GLU 176 H 0.02 0.07 0.16 -0.55 8.60 8.31 1mkyA1 GLU 176 HA 0.03 0.13 0.75 -0.75 4.29 4.44 1mkyA1 GLU 176 HB2 0.02 -0.04 0.07 -0.04 2.09 2.09 1mkyA1 GLU 176 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 1mkyA1 GLU 176 HG2 0.02 0.17 -0.01 -0.04 2.34 2.47 1mkyA1 GLU 176 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1mkyA1 ILE 177 H 0.03 0.15 0.17 -0.55 8.25 8.06 1mkyA1 ILE 177 HA 0.04 0.07 0.59 -0.75 4.18 4.13 1mkyA1 ILE 177 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 1mkyA1 ILE 177 HG12 0.11 0.03 -0.04 -0.04 1.49 1.55 1mkyA1 ILE 177 HG13 0.06 0.03 0.02 -0.04 1.21 1.28 1mkyA1 ILE 177 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 1mkyA1 ILE 177 HD13 0.10 0.00 -0.02 -0.04 0.88 0.93 1mkyA1 THR 178 H 0.03 0.05 0.21 -0.55 8.28 8.03 1mkyA1 THR 178 HA 0.01 0.22 0.96 -0.75 4.39 4.83 1mkyA1 THR 178 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 1mkyA1 THR 178 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1mkyA1 ASP 179 H 0.03 0.00 0.13 -0.55 8.40 8.01 1mkyA1 ASP 179 HA -0.01 0.07 0.57 -0.75 4.63 4.51 1mkyA1 ASP 179 HB2 0.06 0.05 -0.00 -0.04 2.71 2.78 1mkyA1 ASP 179 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 1mkyA1 ALA 180 H -0.05 0.05 0.14 -0.55 8.40 7.99 1mkyA1 ALA 180 HA -0.20 0.23 0.50 -0.75 4.34 4.12 1mkyA1 ALA 180 HB3 -0.10 -0.03 -0.12 -0.04 1.41 1.13 1mkyA1 ILE 181 H -0.47 0.61 0.37 -0.55 8.25 8.21 1mkyA1 ILE 181 HA -0.48 0.13 0.72 -0.75 4.18 3.79 1mkyA1 ILE 181 HB -0.74 -0.02 0.20 -0.04 1.89 1.29 1mkyA1 ILE 181 HG12 -1.95 0.02 -0.04 -0.04 1.49 -0.52 1mkyA1 ILE 181 HG13 -0.75 0.08 -0.01 -0.04 1.21 0.49 1mkyA1 ILE 181 HG23 -0.27 -0.01 -0.17 -0.04 0.93 0.45 1mkyA1 ILE 181 HD13 -0.49 -0.00 -0.02 -0.04 0.88 0.33 1mkyA1 LYS 182 H -0.10 0.24 0.20 -0.55 8.42 8.21 1mkyA1 LYS 182 HA -0.14 0.21 0.85 -0.75 4.32 4.49 1mkyA1 LYS 182 HB2 -0.03 0.01 0.22 -0.04 1.87 2.03 1mkyA1 LYS 182 HB3 -0.06 0.02 -0.01 -0.04 1.79 1.71 1mkyA1 LYS 182 HG2 -0.05 -0.09 -0.06 -0.04 1.46 1.22 1mkyA1 LYS 182 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.36 1mkyA1 LYS 182 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1mkyA1 LYS 182 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.51 1mkyA1 LYS 182 HE2 0.02 0.09 0.04 -0.04 2.99 3.11 1mkyA1 LYS 182 HE3 0.02 0.02 0.05 -0.04 2.99 3.04 1mkyA1 VAL 183 H -0.30 0.66 0.46 -0.55 8.24 8.51 1mkyA1 VAL 183 HA -0.16 0.42 1.15 -0.75 4.13 4.78 1mkyA1 VAL 183 HB -1.13 -0.10 0.04 -0.04 2.12 0.89 1mkyA1 VAL 183 HG13 -0.13 -0.00 -0.20 -0.04 0.97 0.60 1mkyA1 VAL 183 HG23 -0.24 0.03 -0.26 -0.04 0.95 0.45 1mkyA1 ALA 184 H -0.08 0.67 0.40 -0.55 8.40 8.83 1mkyA1 ALA 184 HA -0.04 0.13 0.93 -0.75 4.34 4.60 1mkyA1 ALA 184 HB3 -0.05 0.03 -0.11 -0.04 1.41 1.24 1mkyA1 ILE 185 H -0.01 0.25 0.10 -0.55 8.25 8.04 1mkyA1 ILE 185 HA 0.01 0.28 1.00 -0.75 4.18 4.72 1mkyA1 ILE 185 HB 0.00 -0.04 0.12 -0.04 1.89 1.92 1mkyA1 ILE 185 HG12 0.13 0.07 -0.09 -0.04 1.49 1.55 1mkyA1 ILE 185 HG13 0.20 -0.02 -0.28 -0.04 1.21 1.07 1mkyA1 ILE 185 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.78 1mkyA1 ILE 185 HD13 0.25 -0.01 -0.08 -0.04 0.88 1.00 1mkyA1 VAL 186 H -0.02 0.82 0.33 -0.55 8.24 8.82 1mkyA1 VAL 186 HA -0.04 0.15 0.98 -0.75 4.13 4.47 1mkyA1 VAL 186 HB -0.04 -0.10 0.06 -0.04 2.12 1.99 1mkyA1 VAL 186 HG13 -0.04 0.02 -0.32 -0.04 0.97 0.59 1mkyA1 VAL 186 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.71 1mkyA1 GLY 187 H -0.03 0.23 0.18 -0.55 8.43 8.25 1mkyA1 GLY 187 HA2 -0.03 0.07 0.36 -0.51 4.01 3.90 1mkyA1 GLY 187 HA3 -0.02 0.17 0.70 -0.51 4.01 4.35 1mkyA1 ARG 188 H -0.01 0.15 0.15 -0.55 8.46 8.19 1mkyA1 ARG 188 HA -0.02 0.10 0.45 -0.75 4.34 4.11 1mkyA1 ARG 188 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 1mkyA1 ARG 188 HB3 -0.01 0.08 0.12 -0.04 1.80 1.95 1mkyA1 ARG 188 HG2 -0.02 0.04 0.01 -0.04 1.67 1.66 1mkyA1 ARG 188 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.65 1mkyA1 ARG 188 HD2 -0.00 0.05 0.02 -0.04 3.22 3.25 1mkyA1 ARG 188 HD3 -0.00 -0.14 -0.01 -0.04 3.22 3.03 1mkyA1 PRO 189 HA -0.01 0.00 0.48 -0.51 4.44 4.41 1mkyA1 PRO 189 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1mkyA1 PRO 189 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 1mkyA1 PRO 189 HG2 -0.02 0.04 0.08 -0.04 2.03 2.10 1mkyA1 PRO 189 HG3 -0.02 0.06 0.05 -0.04 2.03 2.09 1mkyA1 PRO 189 HD2 -0.01 0.10 0.21 -0.04 3.68 3.93 1mkyA1 PRO 189 HD3 -0.02 0.14 0.21 -0.04 3.65 3.94 1mkyA1 ASN 190 H -0.00 0.10 0.18 -0.55 8.53 8.26 1mkyA1 ASN 190 HA 0.00 -0.03 0.34 -0.75 4.76 4.32 1mkyA1 ASN 190 HB2 0.00 -0.01 -0.52 -0.04 2.88 2.31 1mkyA1 ASN 190 HB3 0.01 0.09 0.10 -0.04 2.79 2.95 1mkyA1 ASN 190 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 1mkyA1 ASN 190 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 1mkyA1 VAL 191 H 0.01 0.33 -0.32 -0.55 8.24 7.71 1mkyA1 VAL 191 HA 0.03 0.13 0.49 -0.75 4.13 4.02 1mkyA1 VAL 191 HB 0.03 -0.02 -0.32 -0.04 2.12 1.76 1mkyA1 VAL 191 HG13 0.02 0.03 -0.12 -0.04 0.97 0.87 1mkyA1 VAL 191 HG23 0.00 0.09 -0.16 -0.04 0.95 0.84 1mkyA1 GLY 192 H 0.01 -0.07 -0.19 -0.55 8.43 7.64 1mkyA1 GLY 192 HA2 0.01 0.01 0.17 -0.51 4.01 3.68 1mkyA1 GLY 192 HA3 0.01 0.21 0.83 -0.51 4.01 4.55 1mkyA1 LYS 193 H 0.01 0.04 0.01 -0.55 8.42 7.91 1mkyA1 LYS 193 HA 0.02 0.16 0.28 -0.75 4.32 4.02 1mkyA1 LYS 193 HB2 -0.01 -0.08 0.03 -0.04 1.87 1.77 1mkyA1 LYS 193 HB3 -0.01 0.16 -0.13 -0.04 1.79 1.77 1mkyA1 LYS 193 HG2 -0.00 0.10 -0.23 -0.04 1.46 1.28 1mkyA1 LYS 193 HG3 -0.00 -0.15 -0.12 -0.04 1.46 1.15 1mkyA1 LYS 193 HD2 -0.03 0.20 -0.31 -0.04 1.69 1.51 1mkyA1 LYS 193 HD3 -0.02 -0.01 -0.47 -0.04 1.68 1.14 1mkyA1 LYS 193 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 1mkyA1 LYS 193 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.92 1mkyA1 SER 194 H 0.01 0.03 -0.07 -0.55 8.46 7.89 1mkyA1 SER 194 HA 0.07 0.17 0.43 -0.75 4.49 4.40 1mkyA1 SER 194 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 1mkyA1 SER 194 HB3 0.02 -0.15 0.07 -0.04 3.93 3.82 1mkyA1 THR 195 H 0.02 -0.05 -0.36 -0.55 8.28 7.34 1mkyA1 THR 195 HA 0.00 0.13 0.32 -0.75 4.39 4.09 1mkyA1 THR 195 HB -0.00 0.01 0.00 -0.04 4.32 4.29 1mkyA1 THR 195 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.96 1mkyA1 LEU 196 H 0.03 0.50 -0.22 -0.55 8.37 8.13 1mkyA1 LEU 196 HA 0.01 -0.02 0.45 -0.75 4.35 4.03 1mkyA1 LEU 196 HB2 0.03 0.19 0.13 -0.04 1.64 1.95 1mkyA1 LEU 196 HB3 0.06 0.12 0.00 -0.04 1.64 1.77 1mkyA1 LEU 196 HG 0.03 0.10 -0.11 -0.04 1.64 1.62 1mkyA1 LEU 196 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.80 1mkyA1 LEU 196 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 1mkyA1 PHE 197 H 0.15 0.56 -0.08 -0.55 8.34 8.42 1mkyA1 PHE 197 HA -0.15 0.06 0.41 -0.75 4.62 4.19 1mkyA1 PHE 197 HB2 -0.07 0.00 0.10 -0.04 3.15 3.14 1mkyA1 PHE 197 HB3 -0.08 0.13 0.15 -0.04 3.06 3.22 1mkyA1 PHE 197 HD2 -0.30 0.06 -0.03 -0.04 7.28 6.97 1mkyA1 PHE 197 HE2 -0.68 0.01 -0.06 -0.04 7.38 6.62 1mkyA1 PHE 197 HZ -0.19 -0.00 -0.06 -0.04 7.32 7.02 1mkyA1 ASN 198 H 0.01 0.46 -0.23 -0.55 8.53 8.23 1mkyA1 ASN 198 HA -0.33 0.05 0.50 -0.75 4.76 4.22 1mkyA1 ASN 198 HB2 -0.03 0.06 0.10 -0.04 2.88 2.97 1mkyA1 ASN 198 HB3 -0.08 -0.04 0.01 -0.04 2.79 2.65 1mkyA1 ASN 198 HD21 0.09 0.10 -0.02 -0.04 7.03 7.16 1mkyA1 ASN 198 HD22 0.05 0.15 -0.04 -0.04 7.74 7.87 1mkyA1 ALA 199 H -0.07 0.34 -0.32 -0.55 8.40 7.80 1mkyA1 ALA 199 HA -0.06 0.03 0.44 -0.75 4.34 3.99 1mkyA1 ALA 199 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 1mkyA1 ILE 200 H -0.17 0.40 -0.31 -0.55 8.25 7.62 1mkyA1 ILE 200 HA -0.11 0.00 0.42 -0.75 4.18 3.74 1mkyA1 ILE 200 HB -0.40 0.19 0.15 -0.04 1.89 1.79 1mkyA1 ILE 200 HG12 -0.05 0.01 -0.01 -0.04 1.49 1.40 1mkyA1 ILE 200 HG13 -0.07 0.13 0.05 -0.04 1.21 1.29 1mkyA1 ILE 200 HG23 -0.22 -0.01 -0.18 -0.04 0.93 0.48 1mkyA1 ILE 200 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1mkyA1 LEU 201 H -0.40 0.37 -0.12 -0.55 8.37 7.67 1mkyA1 LEU 201 HA -0.23 0.02 0.26 -0.75 4.35 3.65 1mkyA1 LEU 201 HB2 -0.32 0.06 0.08 -0.04 1.64 1.43 1mkyA1 LEU 201 HB3 -0.23 -0.05 0.03 -0.04 1.64 1.35 1mkyA1 LEU 201 HG -1.02 0.20 0.05 -0.04 1.64 0.84 1mkyA1 LEU 201 HD13 -0.48 -0.03 -0.05 -0.04 0.93 0.34 1mkyA1 LEU 201 HD23 -0.39 -0.03 -0.11 -0.04 0.89 0.32 1mkyA1 ASN 202 H -0.13 0.27 -0.57 -0.55 8.53 7.55 1mkyA1 ASN 202 HA -0.07 0.06 0.54 -0.75 4.76 4.54 1mkyA1 ASN 202 HB2 -0.06 0.07 0.09 -0.04 2.88 2.94 1mkyA1 ASN 202 HB3 -0.04 -0.11 0.09 -0.04 2.79 2.69 1mkyA1 ASN 202 HD21 -0.05 -0.10 -0.09 -0.04 7.03 6.75 1mkyA1 ASN 202 HD22 -0.05 -0.04 -0.04 -0.04 7.74 7.57 1mkyA1 LYS 203 H -0.08 0.44 -0.32 -0.55 8.42 7.91 1mkyA1 LYS 203 HA -0.02 0.02 0.61 -0.75 4.32 4.17 1mkyA1 LYS 203 HB2 -0.04 0.12 0.11 -0.04 1.87 2.01 1mkyA1 LYS 203 HB3 -0.02 -0.19 0.10 -0.04 1.79 1.65 1mkyA1 LYS 203 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 1mkyA1 LYS 203 HG3 -0.05 0.38 0.16 -0.04 1.46 1.92 1mkyA1 LYS 203 HD2 -0.01 -0.09 -0.10 -0.04 1.69 1.46 1mkyA1 LYS 203 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.62 1mkyA1 LYS 203 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 1mkyA1 LYS 203 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 1mkyA1 GLU 204 H -0.01 0.08 0.20 -0.55 8.60 8.32 1mkyA1 GLU 204 HA -0.01 0.20 0.45 -0.75 4.29 4.17 1mkyA1 GLU 204 HB2 0.00 -0.06 0.09 -0.04 2.09 2.09 1mkyA1 GLU 204 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 1mkyA1 GLU 204 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 1mkyA1 GLU 204 HG3 -0.00 -0.03 0.14 -0.04 2.34 2.41 1mkyA1 ARG 205 H -0.01 -0.01 -0.24 -0.55 8.46 7.66 1mkyA1 ARG 205 HA 0.02 0.08 0.49 -0.75 4.34 4.17 1mkyA1 ARG 205 HB2 0.02 -0.04 0.12 -0.04 1.90 1.96 1mkyA1 ARG 205 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 1mkyA1 ARG 205 HG2 -0.01 -0.09 -0.03 -0.04 1.67 1.50 1mkyA1 ARG 205 HG3 -0.01 0.09 -0.23 -0.04 1.67 1.47 1mkyA1 ARG 205 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.11 1mkyA1 ARG 205 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.13 1mkyA1 ALA 206 H -0.02 0.39 -0.42 -0.55 8.40 7.80 1mkyA1 ALA 206 HA 0.02 0.29 1.14 -0.75 4.34 5.04 1mkyA1 ALA 206 HB3 -0.09 0.01 -0.07 -0.04 1.41 1.21 1mkyA1 LEU 207 H 0.05 0.43 0.25 -0.55 8.37 8.56 1mkyA1 LEU 207 HA 0.01 0.10 0.63 -0.75 4.35 4.33 1mkyA1 LEU 207 HB2 0.06 0.16 -0.30 -0.04 1.64 1.51 1mkyA1 LEU 207 HB3 0.17 -0.10 -0.01 -0.04 1.64 1.66 1mkyA1 LEU 207 HG 0.04 0.02 -0.01 -0.04 1.64 1.65 1mkyA1 LEU 207 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 1mkyA1 LEU 207 HD23 0.14 -0.02 -0.45 -0.04 0.89 0.53 1mkyA1 VAL 208 H -0.00 0.17 0.12 -0.55 8.24 7.98 1mkyA1 VAL 208 HA 0.02 0.08 0.69 -0.75 4.13 4.17 1mkyA1 VAL 208 HB 0.01 -0.03 0.15 -0.04 2.12 2.22 1mkyA1 VAL 208 HG13 0.04 0.04 -0.06 -0.04 0.97 0.95 1mkyA1 VAL 208 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 1mkyA1 SER 209 H 0.04 0.46 0.32 -0.55 8.46 8.73 1mkyA1 SER 209 HA 0.41 0.02 0.27 -0.75 4.49 4.44 1mkyA1 SER 209 HB2 -0.07 -0.02 0.02 -0.04 3.95 3.84 1mkyA1 SER 209 HB3 0.06 0.01 0.15 -0.04 3.93 4.11 1mkyA1 PRO 210 HA 0.06 0.14 0.61 -0.51 4.44 4.73 1mkyA1 PRO 210 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 1mkyA1 PRO 210 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1mkyA1 PRO 210 HG2 0.04 0.01 -0.07 -0.04 2.03 1.96 1mkyA1 PRO 210 HG3 0.02 0.02 0.01 -0.04 2.03 2.03 1mkyA1 PRO 210 HD2 0.22 0.04 0.15 -0.04 3.68 4.05 1mkyA1 PRO 210 HD3 0.15 0.19 0.01 -0.04 3.65 3.96 1mkyA1 ILE 211 H 0.14 0.03 -0.25 -0.55 8.25 7.62 1mkyA1 ILE 211 HA 0.05 0.08 0.52 -0.75 4.18 4.07 1mkyA1 ILE 211 HB 0.13 0.01 0.06 -0.04 1.89 2.05 1mkyA1 ILE 211 HG12 0.05 0.00 -0.03 -0.04 1.49 1.48 1mkyA1 ILE 211 HG13 0.15 -0.07 0.03 -0.04 1.21 1.28 1mkyA1 ILE 211 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 1mkyA1 ILE 211 HD13 0.14 0.00 -0.02 -0.04 0.88 0.97 1mkyA1 PRO 212 HA 0.03 0.14 0.23 -0.51 4.44 4.33 1mkyA1 PRO 212 HB2 0.02 -0.00 0.07 -0.04 2.28 2.33 1mkyA1 PRO 212 HB3 0.02 0.04 0.06 -0.04 2.02 2.11 1mkyA1 PRO 212 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 1mkyA1 PRO 212 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1mkyA1 PRO 212 HD2 0.03 0.03 0.20 -0.04 3.68 3.91 1mkyA1 PRO 212 HD3 0.03 0.26 0.23 -0.04 3.65 4.13 1mkyA1 VAL 219 HA 0.00 -0.00 0.18 -0.75 4.13 3.56 1mkyA1 VAL 219 HB -0.01 -0.03 0.01 -0.04 2.12 2.06 1mkyA1 VAL 219 HG13 -0.02 -0.06 0.12 -0.04 0.97 0.97 1mkyA1 VAL 219 HG23 0.02 0.02 0.05 -0.04 0.95 0.99 1mkyA1 ASP 220 H 0.01 0.26 0.15 -0.55 8.40 8.27 1mkyA1 ASP 220 HA -0.00 0.07 0.96 -0.75 4.63 4.90 1mkyA1 ASP 220 HB2 0.01 0.02 0.01 -0.04 2.71 2.71 1mkyA1 ASP 220 HB3 0.02 0.08 -0.03 -0.04 2.70 2.73 1mkyA1 ASP 221 H 0.08 0.58 0.26 -0.55 8.40 8.77 1mkyA1 ASP 221 HA 0.06 0.20 0.91 -0.75 4.63 5.04 1mkyA1 ASP 221 HB2 0.15 -0.01 0.09 -0.04 2.71 2.90 1mkyA1 ASP 221 HB3 0.17 0.04 -0.11 -0.04 2.70 2.76 1mkyA1 GLU 222 H 0.03 0.20 0.14 -0.55 8.60 8.43 1mkyA1 GLU 222 HA -0.01 0.26 1.00 -0.75 4.29 4.79 1mkyA1 GLU 222 HB2 -0.03 -0.00 0.21 -0.04 2.09 2.22 1mkyA1 GLU 222 HB3 -0.19 0.03 0.08 -0.04 1.99 1.87 1mkyA1 GLU 222 HG2 -0.04 0.04 0.01 -0.04 2.34 2.32 1mkyA1 GLU 222 HG3 -0.00 -0.06 -0.03 -0.04 2.34 2.21 1mkyA1 VAL 223 H 0.02 0.74 0.35 -0.55 8.24 8.80 1mkyA1 VAL 223 HA -0.03 0.13 1.12 -0.75 4.13 4.59 1mkyA1 VAL 223 HB 0.33 -0.02 -0.04 -0.04 2.12 2.35 1mkyA1 VAL 223 HG13 -0.06 0.01 -0.27 -0.04 0.97 0.61 1mkyA1 VAL 223 HG23 0.04 -0.01 -0.32 -0.04 0.95 0.62 1mkyA1 PHE 224 H 0.14 0.84 0.40 -0.55 8.34 9.17 1mkyA1 PHE 224 HA 0.20 0.35 1.03 -0.75 4.62 5.45 1mkyA1 PHE 224 HB2 0.05 0.02 0.12 -0.04 3.15 3.31 1mkyA1 PHE 224 HB3 0.07 -0.06 -0.06 -0.04 3.06 2.97 1mkyA1 PHE 224 HD2 0.05 0.07 -0.23 -0.04 7.28 7.13 1mkyA1 PHE 224 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 1mkyA1 PHE 224 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 1mkyA1 ILE 225 H 0.42 0.72 0.27 -0.55 8.25 9.11 1mkyA1 ILE 225 HA 0.09 0.42 1.04 -0.75 4.18 4.98 1mkyA1 ILE 225 HB -0.05 0.02 0.03 -0.04 1.89 1.85 1mkyA1 ILE 225 HG12 -0.08 0.01 -0.19 -0.04 1.49 1.19 1mkyA1 ILE 225 HG13 -0.09 -0.07 -0.61 -0.04 1.21 0.39 1mkyA1 ILE 225 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.65 1mkyA1 ILE 225 HD13 -0.47 -0.00 -0.14 -0.04 0.88 0.23 1mkyA1 ASP 226 H 0.08 0.64 0.28 -0.55 8.40 8.86 1mkyA1 ASP 226 HA 0.06 -0.01 0.37 -0.75 4.63 4.31 1mkyA1 ASP 226 HB2 0.14 0.22 0.03 -0.04 2.71 3.06 1mkyA1 ASP 226 HB3 0.08 -0.02 0.20 -0.04 2.70 2.92 1mkyA1 GLY 227 H 0.12 0.07 -0.33 -0.55 8.43 7.74 1mkyA1 GLY 227 HA2 0.05 -0.04 0.23 -0.51 4.01 3.73 1mkyA1 GLY 227 HA3 0.05 0.09 0.41 -0.51 4.01 4.06 1mkyA1 ARG 228 H 0.24 0.45 -0.38 -0.55 8.46 8.22 1mkyA1 ARG 228 HA 0.09 0.18 0.93 -0.75 4.34 4.79 1mkyA1 ARG 228 HB2 0.18 0.08 0.04 -0.04 1.90 2.16 1mkyA1 ARG 228 HB3 -0.15 0.01 0.05 -0.04 1.80 1.67 1mkyA1 ARG 228 HG2 0.05 0.03 -0.12 -0.04 1.67 1.58 1mkyA1 ARG 228 HG3 0.10 0.11 -0.11 -0.04 1.67 1.73 1mkyA1 ARG 228 HD2 0.06 0.00 -0.02 -0.04 3.22 3.22 1mkyA1 ARG 228 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1mkyA1 LYS 229 H -0.04 0.22 0.14 -0.55 8.42 8.18 1mkyA1 LYS 229 HA -0.09 0.14 0.84 -0.75 4.32 4.45 1mkyA1 LYS 229 HB2 0.18 0.00 0.02 -0.04 1.87 2.03 1mkyA1 LYS 229 HB3 -0.07 0.04 0.08 -0.04 1.79 1.80 1mkyA1 LYS 229 HG2 -0.17 -0.01 -0.23 -0.04 1.46 1.02 1mkyA1 LYS 229 HG3 -0.41 -0.02 -0.01 -0.04 1.46 0.98 1mkyA1 LYS 229 HD2 0.10 0.01 -0.04 -0.04 1.69 1.72 1mkyA1 LYS 229 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 1mkyA1 LYS 229 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1mkyA1 LYS 229 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1mkyA1 TYR 230 H -0.00 0.68 0.47 -0.55 8.29 8.90 1mkyA1 TYR 230 HA -0.16 0.13 1.03 -0.75 4.56 4.81 1mkyA1 TYR 230 HB2 0.13 -0.04 0.06 -0.04 3.06 3.17 1mkyA1 TYR 230 HB3 -0.24 0.03 0.07 -0.04 2.98 2.79 1mkyA1 TYR 230 HD2 -0.10 0.08 -0.06 -0.04 7.15 7.04 1mkyA1 TYR 230 HE2 -0.00 0.09 -0.04 -0.04 6.85 6.85 1mkyA1 VAL 231 H -0.09 0.70 0.20 -0.55 8.24 8.50 1mkyA1 VAL 231 HA 0.05 0.23 1.01 -0.75 4.13 4.67 1mkyA1 VAL 231 HB -0.06 -0.01 0.03 -0.04 2.12 2.04 1mkyA1 VAL 231 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 1mkyA1 VAL 231 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.64 1mkyA1 PHE 232 H 0.33 0.60 0.26 -0.55 8.34 8.99 1mkyA1 PHE 232 HA -0.01 0.30 0.97 -0.75 4.62 5.13 1mkyA1 PHE 232 HB2 0.07 -0.04 0.19 -0.04 3.15 3.33 1mkyA1 PHE 232 HB3 -0.16 0.01 0.03 -0.04 3.06 2.89 1mkyA1 PHE 232 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.19 1mkyA1 PHE 232 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.20 1mkyA1 PHE 232 HZ -0.13 0.05 -0.10 -0.04 7.32 7.09 1mkyA1 VAL 233 H -0.05 0.62 0.26 -0.55 8.24 8.52 1mkyA1 VAL 233 HA -0.01 -0.02 0.51 -0.75 4.13 3.86 1mkyA1 VAL 233 HB -0.03 -0.06 -0.03 -0.04 2.12 1.95 1mkyA1 VAL 233 HG13 -0.04 0.04 -0.15 -0.04 0.97 0.77 1mkyA1 VAL 233 HG23 -0.05 0.10 -0.08 -0.04 0.95 0.88 1mkyA1 ASP 234 H -0.03 0.11 -0.01 -0.55 8.40 7.93 1mkyA1 ASP 234 HA -0.05 0.08 0.34 -0.75 4.63 4.25 1mkyA1 ASP 234 HB2 -0.08 0.13 -0.07 -0.04 2.71 2.65 1mkyA1 ASP 234 HB3 -0.08 -0.12 0.15 -0.04 2.70 2.61 1mkyA1 THR 235 H -0.07 0.56 0.12 -0.55 8.28 8.34 1mkyA1 THR 235 HA -0.27 0.12 0.52 -0.75 4.39 4.01 1mkyA1 THR 235 HB -0.30 -0.06 0.02 -0.04 4.32 3.94 1mkyA1 THR 235 HG23 -0.27 0.06 -0.11 -0.04 1.22 0.86 1mkyA1 ALA 236 H -0.06 0.16 -0.24 -0.55 8.40 7.71 1mkyA1 ALA 236 HA -0.02 0.09 0.23 -0.75 4.34 3.88 1mkyA1 ALA 236 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1mkyA1 GLY 237 H -0.07 0.14 -0.27 -0.55 8.43 7.69 1mkyA1 GLY 237 HA2 -0.03 0.05 0.40 -0.51 4.01 3.92 1mkyA1 GLY 237 HA3 -0.06 -0.01 0.25 -0.51 4.01 3.68 1mkyA1 LEU 238 H -0.13 0.19 -0.50 -0.55 8.37 7.38 1mkyA1 LEU 238 HA -0.04 -0.05 0.38 -0.75 4.35 3.89 1mkyA1 LEU 238 HB2 -0.49 0.14 0.08 -0.04 1.64 1.33 1mkyA1 LEU 238 HB3 -0.17 -0.05 0.02 -0.04 1.64 1.40 1mkyA1 LEU 238 HG -0.18 0.01 -0.03 -0.04 1.64 1.40 1mkyA1 LEU 238 HD13 -0.39 0.02 -0.01 -0.04 0.93 0.50 1mkyA1 LEU 238 HD23 -0.06 0.02 -0.27 -0.04 0.89 0.54 1mkyA1 GLU 250 HA 0.02 -0.06 0.21 -0.75 4.29 3.71 1mkyA1 GLU 250 HB2 0.24 -0.02 -0.07 -0.04 2.09 2.20 1mkyA1 GLU 250 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 1mkyA1 GLU 250 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 1mkyA1 GLU 250 HG3 0.08 -0.00 0.04 -0.04 2.34 2.41 1mkyA1 LYS 251 H -0.06 0.14 0.11 -0.55 8.42 8.06 1mkyA1 LYS 251 HA 0.06 0.05 0.81 -0.75 4.32 4.49 1mkyA1 LYS 251 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 1mkyA1 LYS 251 HB3 -0.07 0.05 0.11 -0.04 1.79 1.83 1mkyA1 LYS 251 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.42 1mkyA1 LYS 251 HG3 0.02 -0.15 -0.02 -0.04 1.46 1.27 1mkyA1 LYS 251 HD2 0.03 0.03 0.03 -0.04 1.69 1.73 1mkyA1 LYS 251 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 1mkyA1 LYS 251 HE2 -0.03 0.07 0.01 -0.04 2.99 3.00 1mkyA1 LYS 251 HE3 -0.02 -0.18 0.05 -0.04 2.99 2.81 1mkyA1 TYR 252 H 0.18 -0.05 0.21 -0.55 8.29 8.08 1mkyA1 TYR 252 HA 0.02 0.26 0.92 -0.75 4.56 5.01 1mkyA1 TYR 252 HB2 0.02 -0.04 0.08 -0.04 3.06 3.08 1mkyA1 TYR 252 HB3 0.02 0.03 -0.03 -0.04 2.98 2.96 1mkyA1 TYR 252 HD2 0.01 0.02 -0.18 -0.04 7.15 6.96 1mkyA1 TYR 252 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 1mkyA1 SER 253 H 0.19 0.00 0.22 -0.55 8.46 8.32 1mkyA1 SER 253 HA 0.11 0.29 0.68 -0.75 4.49 4.82 1mkyA1 SER 253 HB2 0.12 0.08 0.09 -0.04 3.95 4.20 1mkyA1 SER 253 HB3 0.09 0.07 0.12 -0.04 3.93 4.18 1mkyA1 ASN 254 H 0.14 0.02 0.08 -0.55 8.53 8.23 1mkyA1 ASN 254 HA -0.00 -0.01 0.33 -0.75 4.76 4.33 1mkyA1 ASN 254 HB2 0.03 0.31 -0.34 -0.04 2.88 2.83 1mkyA1 ASN 254 HB3 -0.01 -0.04 0.20 -0.04 2.79 2.90 1mkyA1 ASN 254 HD21 -0.02 0.00 -0.15 -0.04 7.03 6.82 1mkyA1 ASN 254 HD22 0.00 0.15 -0.28 -0.04 7.74 7.57 1mkyA1 TYR 255 H 0.42 0.00 -0.38 -0.55 8.29 7.78 1mkyA1 TYR 255 HA 0.00 0.17 0.30 -0.75 4.56 4.28 1mkyA1 TYR 255 HB2 0.00 0.09 0.03 -0.04 3.06 3.14 1mkyA1 TYR 255 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 1mkyA1 TYR 255 HD2 0.01 -0.05 -0.03 -0.04 7.15 7.04 1mkyA1 TYR 255 HE2 0.01 0.04 0.01 -0.04 6.85 6.86 1mkyA1 ARG 256 H -0.85 -0.00 -0.31 -0.55 8.46 6.75 1mkyA1 ARG 256 HA -0.34 0.11 0.38 -0.75 4.34 3.74 1mkyA1 ARG 256 HB2 -0.32 -0.02 0.02 -0.04 1.90 1.54 1mkyA1 ARG 256 HB3 -0.27 0.09 0.03 -0.04 1.80 1.60 1mkyA1 ARG 256 HG2 -0.93 0.05 0.01 -0.04 1.67 0.77 1mkyA1 ARG 256 HG3 -1.46 -0.12 0.04 -0.04 1.67 0.09 1mkyA1 ARG 256 HD2 -0.20 0.00 0.02 -0.04 3.22 3.00 1mkyA1 ARG 256 HD3 -0.21 0.02 0.02 -0.04 3.22 3.00 1mkyA1 VAL 257 H -0.14 0.11 -0.19 -0.55 8.24 7.47 1mkyA1 VAL 257 HA -0.08 0.07 0.36 -0.75 4.13 3.72 1mkyA1 VAL 257 HB -0.05 0.15 0.15 -0.04 2.12 2.34 1mkyA1 VAL 257 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.74 1mkyA1 VAL 257 HG23 -0.06 -0.04 0.04 -0.04 0.95 0.85 1mkyA1 VAL 258 H -0.03 0.32 -0.13 -0.55 8.24 7.86 1mkyA1 VAL 258 HA -0.01 0.10 0.37 -0.75 4.13 3.84 1mkyA1 VAL 258 HB 0.03 0.02 0.07 -0.04 2.12 2.20 1mkyA1 VAL 258 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1mkyA1 VAL 258 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1mkyA1 ASP 259 H -0.02 0.50 -0.13 -0.55 8.40 8.19 1mkyA1 ASP 259 HA 0.01 0.06 0.42 -0.75 4.63 4.37 1mkyA1 ASP 259 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 1mkyA1 ASP 259 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 1mkyA1 SER 260 H -0.06 0.71 -0.12 -0.55 8.46 8.44 1mkyA1 SER 260 HA -0.04 -0.05 0.29 -0.75 4.49 3.94 1mkyA1 SER 260 HB2 -0.06 0.09 0.10 -0.04 3.95 4.05 1mkyA1 SER 260 HB3 -0.05 -0.06 -0.09 -0.04 3.93 3.68 1mkyA1 ILE 261 H -0.03 0.48 -0.20 -0.55 8.25 7.95 1mkyA1 ILE 261 HA -0.02 0.01 0.30 -0.75 4.18 3.71 1mkyA1 ILE 261 HB -0.01 0.04 0.09 -0.04 1.89 1.97 1mkyA1 ILE 261 HG12 -0.02 -0.00 -0.10 -0.04 1.49 1.33 1mkyA1 ILE 261 HG13 -0.03 0.01 -0.01 -0.04 1.21 1.13 1mkyA1 ILE 261 HG23 0.00 0.01 -0.24 -0.04 0.93 0.67 1mkyA1 ILE 261 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.63 1mkyA1 GLU 262 H -0.00 0.35 -0.29 -0.55 8.60 8.11 1mkyA1 GLU 262 HA 0.02 0.12 0.37 -0.75 4.29 4.05 1mkyA1 GLU 262 HB2 0.02 -0.02 0.11 -0.04 2.09 2.15 1mkyA1 GLU 262 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 1mkyA1 GLU 262 HG2 0.02 -0.13 -0.01 -0.04 2.34 2.18 1mkyA1 GLU 262 HG3 0.02 0.00 -0.17 -0.04 2.34 2.15 1mkyA1 LYS 263 H -0.00 0.36 -0.20 -0.55 8.42 8.02 1mkyA1 LYS 263 HA 0.01 0.04 0.45 -0.75 4.32 4.06 1mkyA1 LYS 263 HB2 -0.02 0.02 0.05 -0.04 1.87 1.89 1mkyA1 LYS 263 HB3 -0.01 -0.11 -0.01 -0.04 1.79 1.62 1mkyA1 LYS 263 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1mkyA1 LYS 263 HG3 0.00 0.20 0.04 -0.04 1.46 1.66 1mkyA1 LYS 263 HD2 -0.01 -0.06 -0.12 -0.04 1.69 1.45 1mkyA1 LYS 263 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 1mkyA1 LYS 263 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1mkyA1 LYS 263 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1mkyA1 ALA 264 H -0.02 0.32 -0.36 -0.55 8.40 7.80 1mkyA1 ALA 264 HA -0.03 -0.06 0.35 -0.75 4.34 3.84 1mkyA1 ALA 264 HB3 -0.05 -0.00 -0.14 -0.04 1.41 1.18 1mkyA1 ASP 265 H -0.04 0.47 0.32 -0.55 8.40 8.60 1mkyA1 ASP 265 HA 0.07 0.24 0.86 -0.75 4.63 5.05 1mkyA1 ASP 265 HB2 0.09 -0.03 0.26 -0.04 2.71 2.99 1mkyA1 ASP 265 HB3 0.28 -0.00 0.09 -0.04 2.70 3.03 1mkyA1 VAL 266 H -0.08 0.43 0.36 -0.55 8.24 8.41 1mkyA1 VAL 266 HA -0.17 0.35 0.87 -0.75 4.13 4.42 1mkyA1 VAL 266 HB -0.05 -0.07 0.00 -0.04 2.12 1.96 1mkyA1 VAL 266 HG13 -0.02 -0.01 -0.40 -0.04 0.97 0.51 1mkyA1 VAL 266 HG23 0.05 -0.00 -0.23 -0.04 0.95 0.73 1mkyA1 VAL 267 H -0.06 0.87 0.26 -0.55 8.24 8.76 1mkyA1 VAL 267 HA -0.05 0.10 1.08 -0.75 4.13 4.51 1mkyA1 VAL 267 HB -0.02 0.10 0.07 -0.04 2.12 2.22 1mkyA1 VAL 267 HG13 -0.03 -0.05 -0.27 -0.04 0.97 0.58 1mkyA1 VAL 267 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.66 1mkyA1 VAL 268 H -0.02 0.74 0.35 -0.55 8.24 8.76 1mkyA1 VAL 268 HA -0.02 0.26 0.95 -0.75 4.13 4.56 1mkyA1 VAL 268 HB 0.02 -0.09 0.19 -0.04 2.12 2.20 1mkyA1 VAL 268 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1mkyA1 VAL 268 HG23 0.02 0.02 -0.16 -0.04 0.95 0.78 1mkyA1 ILE 269 H -0.05 0.59 0.31 -0.55 8.25 8.56 1mkyA1 ILE 269 HA -0.04 0.15 0.92 -0.75 4.18 4.45 1mkyA1 ILE 269 HB -0.04 0.07 -0.01 -0.04 1.89 1.86 1mkyA1 ILE 269 HG12 -0.07 -0.09 -0.33 -0.04 1.49 0.97 1mkyA1 ILE 269 HG13 -0.04 -0.06 -0.09 -0.04 1.21 0.97 1mkyA1 ILE 269 HG23 -0.07 0.02 0.10 -0.04 0.93 0.95 1mkyA1 ILE 269 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 1mkyA1 VAL 270 H -0.04 0.75 0.39 -0.55 8.24 8.79 1mkyA1 VAL 270 HA -0.07 0.16 0.92 -0.75 4.13 4.39 1mkyA1 VAL 270 HB -0.01 -0.08 0.01 -0.04 2.12 2.00 1mkyA1 VAL 270 HG13 0.00 -0.04 -0.30 -0.04 0.97 0.59 1mkyA1 VAL 270 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 1mkyA1 LEU 271 H -0.08 0.84 0.46 -0.55 8.37 9.04 1mkyA1 LEU 271 HA 0.01 0.08 0.89 -0.75 4.35 4.57 1mkyA1 LEU 271 HB2 -0.19 -0.04 0.07 -0.04 1.64 1.44 1mkyA1 LEU 271 HB3 0.05 0.11 0.04 -0.04 1.64 1.81 1mkyA1 LEU 271 HG -0.23 0.07 -0.18 -0.04 1.64 1.25 1mkyA1 LEU 271 HD13 -0.63 0.01 -0.16 -0.04 0.93 0.10 1mkyA1 LEU 271 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1mkyA1 ASP 272 H 0.12 0.22 0.16 -0.55 8.40 8.35 1mkyA1 ASP 272 HA 0.13 0.18 0.78 -0.75 4.63 4.97 1mkyA1 ASP 272 HB2 0.07 0.05 0.08 -0.04 2.71 2.87 1mkyA1 ASP 272 HB3 0.10 -0.02 0.21 -0.04 2.70 2.95 1mkyA1 ALA 273 H 0.26 0.73 0.19 -0.55 8.40 9.04 1mkyA1 ALA 273 HA 0.46 0.06 0.33 -0.75 4.34 4.45 1mkyA1 ALA 273 HB3 0.25 0.01 -0.07 -0.04 1.41 1.55 1mkyA1 THR 274 H 0.15 0.05 -0.35 -0.55 8.28 7.58 1mkyA1 THR 274 HA 0.13 0.13 0.46 -0.75 4.39 4.35 1mkyA1 THR 274 HB 0.05 0.03 0.06 -0.04 4.32 4.42 1mkyA1 THR 274 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 1mkyA1 GLN 275 H 0.16 0.39 -0.30 -0.55 8.47 8.17 1mkyA1 GLN 275 HA 0.08 0.20 0.90 -0.75 4.36 4.78 1mkyA1 GLN 275 HB2 0.10 0.05 0.06 -0.04 2.15 2.33 1mkyA1 GLN 275 HB3 0.07 -0.05 0.01 -0.04 2.02 2.01 1mkyA1 GLN 275 HG2 0.05 0.06 -0.09 -0.04 2.40 2.37 1mkyA1 GLN 275 HG3 0.07 -0.10 -0.15 -0.04 2.39 2.17 1mkyA1 GLN 275 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 1mkyA1 GLN 275 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1mkyA1 GLY 276 H 0.25 0.22 -0.04 -0.55 8.43 8.31 1mkyA1 GLY 276 HA2 0.26 0.03 0.24 -0.51 4.01 4.03 1mkyA1 GLY 276 HA3 0.12 0.11 0.58 -0.51 4.01 4.31 1mkyA1 ILE 277 H 0.13 0.23 0.11 -0.55 8.25 8.17 1mkyA1 ILE 277 HA 0.11 0.10 0.92 -0.75 4.18 4.55 1mkyA1 ILE 277 HB 0.12 0.01 0.06 -0.04 1.89 2.04 1mkyA1 ILE 277 HG12 0.10 0.05 -0.21 -0.04 1.49 1.39 1mkyA1 ILE 277 HG13 0.36 -0.15 -0.42 -0.04 1.21 0.96 1mkyA1 ILE 277 HG23 0.05 0.03 -0.19 -0.04 0.93 0.79 1mkyA1 ILE 277 HD13 0.19 0.04 -0.23 -0.04 0.88 0.84 1mkyA1 THR 278 H 0.05 0.09 0.08 -0.55 8.28 7.94 1mkyA1 THR 278 HA 0.04 0.27 0.68 -0.75 4.39 4.62 1mkyA1 THR 278 HB 0.02 -0.06 0.18 -0.04 4.32 4.42 1mkyA1 THR 278 HG23 0.04 0.05 -0.05 -0.04 1.22 1.21 1mkyA1 ARG 279 H 0.02 0.18 0.19 -0.55 8.46 8.29 1mkyA1 ARG 279 HA 0.02 0.19 0.44 -0.75 4.34 4.23 1mkyA1 ARG 279 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 1mkyA1 ARG 279 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1mkyA1 ARG 279 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1mkyA1 ARG 279 HG3 -0.01 0.00 -0.10 -0.04 1.67 1.53 1mkyA1 ARG 279 HD2 0.02 0.01 0.11 -0.04 3.22 3.32 1mkyA1 ARG 279 HD3 0.03 0.01 0.05 -0.04 3.22 3.26 1mkyA1 GLN 280 H -0.01 0.04 -0.12 -0.55 8.47 7.83 1mkyA1 GLN 280 HA -0.03 0.13 0.43 -0.75 4.36 4.13 1mkyA1 GLN 280 HB2 -0.01 -0.07 0.03 -0.04 2.15 2.06 1mkyA1 GLN 280 HB3 -0.03 0.06 -0.02 -0.04 2.02 2.00 1mkyA1 GLN 280 HG2 -0.03 0.04 0.01 -0.04 2.40 2.39 1mkyA1 GLN 280 HG3 -0.02 0.05 0.01 -0.04 2.39 2.39 1mkyA1 GLN 280 HE21 -0.01 0.01 0.03 -0.04 6.97 6.95 1mkyA1 GLN 280 HE22 -0.03 0.05 0.02 -0.04 7.69 7.69 1mkyA1 ASP 281 H -0.01 -0.02 -0.39 -0.55 8.40 7.43 1mkyA1 ASP 281 HA -0.03 0.05 0.39 -0.75 4.63 4.29 1mkyA1 ASP 281 HB2 0.01 0.16 0.08 -0.04 2.71 2.92 1mkyA1 ASP 281 HB3 -0.02 0.10 -0.02 -0.04 2.70 2.72 1mkyA1 GLN 282 H -0.02 0.24 -0.25 -0.55 8.47 7.89 1mkyA1 GLN 282 HA -0.09 0.09 0.34 -0.75 4.36 3.95 1mkyA1 GLN 282 HB2 -0.02 0.05 0.15 -0.04 2.15 2.28 1mkyA1 GLN 282 HB3 -0.03 -0.02 0.03 -0.04 2.02 1.96 1mkyA1 GLN 282 HG2 0.08 0.22 0.02 -0.04 2.40 2.68 1mkyA1 GLN 282 HG3 0.03 0.05 -0.04 -0.04 2.39 2.39 1mkyA1 GLN 282 HE21 0.11 -0.09 0.06 -0.04 6.97 7.01 1mkyA1 GLN 282 HE22 0.12 0.52 0.22 -0.04 7.69 8.52 1mkyA1 ARG 283 H -0.09 0.29 -0.27 -0.55 8.46 7.84 1mkyA1 ARG 283 HA -0.19 0.03 0.31 -0.75 4.34 3.72 1mkyA1 ARG 283 HB2 -0.06 0.10 0.15 -0.04 1.90 2.05 1mkyA1 ARG 283 HB3 -0.07 -0.05 0.10 -0.04 1.80 1.74 1mkyA1 ARG 283 HG2 -0.07 -0.02 0.01 -0.04 1.67 1.55 1mkyA1 ARG 283 HG3 -0.06 0.16 0.04 -0.04 1.67 1.77 1mkyA1 ARG 283 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1mkyA1 ARG 283 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.14 1mkyA1 ALA 285 HA -0.07 -0.04 0.26 -0.75 4.34 3.74 1mkyA1 ALA 285 HB3 -0.11 -0.02 0.03 -0.04 1.41 1.28 1mkyA1 GLY 286 H -0.39 0.54 -0.84 -0.55 8.43 7.19 1mkyA1 GLY 286 HA2 -0.36 -0.01 0.38 -0.51 4.01 3.52 1mkyA1 GLY 286 HA3 -0.44 -0.07 0.29 -0.51 4.01 3.27 1mkyA1 LEU 287 H -0.12 0.49 0.21 -0.55 8.37 8.40 1mkyA1 LEU 287 HA -0.02 -0.01 0.31 -0.75 4.35 3.87 1mkyA1 LEU 287 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 1mkyA1 LEU 287 HB3 -0.04 0.06 -0.03 -0.04 1.64 1.59 1mkyA1 LEU 287 HG -0.01 0.05 0.00 -0.04 1.64 1.64 1mkyA1 LEU 287 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1mkyA1 LEU 287 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.74 1mkyA1 GLU 289 HA 0.25 -0.01 0.34 -0.75 4.29 4.12 1mkyA1 GLU 289 HB2 0.20 0.03 0.01 -0.04 2.09 2.29 1mkyA1 GLU 289 HB3 0.11 -0.00 0.08 -0.04 1.99 2.14 1mkyA1 GLU 289 HG2 0.23 -0.04 -0.31 -0.04 2.34 2.18 1mkyA1 GLU 289 HG3 0.34 0.01 0.05 -0.04 2.34 2.70 1mkyA1 ARG 290 H 0.07 0.61 -0.58 -0.55 8.46 8.01 1mkyA1 ARG 290 HA 0.11 -0.00 0.44 -0.75 4.34 4.14 1mkyA1 ARG 290 HB2 0.04 0.05 0.11 -0.04 1.90 2.06 1mkyA1 ARG 290 HB3 0.04 -0.11 0.04 -0.04 1.80 1.73 1mkyA1 ARG 290 HG2 0.03 -0.08 0.02 -0.04 1.67 1.61 1mkyA1 ARG 290 HG3 0.01 0.35 0.07 -0.04 1.67 2.07 1mkyA1 ARG 290 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1mkyA1 ARG 290 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.07 1mkyA1 ARG 291 H 0.11 0.58 0.21 -0.55 8.46 8.80 1mkyA1 ARG 291 HA 0.14 0.02 0.56 -0.75 4.34 4.31 1mkyA1 ARG 291 HB2 0.06 0.04 -0.07 -0.04 1.90 1.89 1mkyA1 ARG 291 HB3 0.06 0.04 0.01 -0.04 1.80 1.87 1mkyA1 ARG 291 HG2 0.04 0.17 0.06 -0.04 1.67 1.90 1mkyA1 ARG 291 HG3 0.03 -0.09 -0.05 -0.04 1.67 1.52 1mkyA1 ARG 291 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 1mkyA1 ARG 291 HD3 0.07 0.04 -0.15 -0.04 3.22 3.15 1mkyA1 GLY 292 H 0.26 0.23 -0.65 -0.55 8.43 7.72 1mkyA1 GLY 292 HA2 -0.04 0.06 0.24 -0.51 4.01 3.76 1mkyA1 GLY 292 HA3 -0.38 0.03 0.35 -0.51 4.01 3.50 1mkyA1 ARG 293 H 0.06 0.03 -0.12 -0.55 8.46 7.87 1mkyA1 ARG 293 HA -0.08 0.24 0.86 -0.75 4.34 4.61 1mkyA1 ARG 293 HB2 -0.00 -0.13 -0.11 -0.04 1.90 1.62 1mkyA1 ARG 293 HB3 -0.10 0.04 -0.13 -0.04 1.80 1.57 1mkyA1 ARG 293 HG2 0.03 -0.16 -0.36 -0.04 1.67 1.14 1mkyA1 ARG 293 HG3 -0.01 0.04 -0.16 -0.04 1.67 1.50 1mkyA1 ARG 293 HD2 -0.02 0.05 -0.15 -0.04 3.22 3.06 1mkyA1 ARG 293 HD3 0.07 0.08 -0.29 -0.04 3.22 3.04 1mkyA1 ALA 294 H -0.72 0.50 0.34 -0.55 8.40 7.97 1mkyA1 ALA 294 HA -0.07 0.16 0.73 -0.75 4.34 4.40 1mkyA1 ALA 294 HB3 -0.37 -0.04 0.05 -0.04 1.41 1.01 1mkyA1 SER 295 H 0.11 0.70 0.40 -0.55 8.46 9.13 1mkyA1 SER 295 HA 0.00 0.05 0.84 -0.75 4.49 4.62 1mkyA1 SER 295 HB2 0.03 -0.07 0.06 -0.04 3.95 3.93 1mkyA1 SER 295 HB3 0.05 0.09 -0.19 -0.04 3.93 3.84 1mkyA1 VAL 296 H -0.01 0.53 0.38 -0.55 8.24 8.59 1mkyA1 VAL 296 HA -0.02 0.22 0.89 -0.75 4.13 4.46 1mkyA1 VAL 296 HB -0.02 -0.10 0.01 -0.04 2.12 1.97 1mkyA1 VAL 296 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.65 1mkyA1 VAL 296 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.75 1mkyA1 VAL 297 H -0.16 0.75 0.25 -0.55 8.24 8.53 1mkyA1 VAL 297 HA -0.15 0.20 1.05 -0.75 4.13 4.48 1mkyA1 VAL 297 HB -0.49 0.05 0.07 -0.04 2.12 1.71 1mkyA1 VAL 297 HG13 -0.36 -0.04 -0.15 -0.04 0.97 0.38 1mkyA1 VAL 297 HG23 0.06 0.02 -0.13 -0.04 0.95 0.85 1mkyA1 VAL 298 H -0.21 0.65 0.33 -0.55 8.24 8.46 1mkyA1 VAL 298 HA -0.25 0.29 1.09 -0.75 4.13 4.50 1mkyA1 VAL 298 HB -0.08 -0.02 0.06 -0.04 2.12 2.03 1mkyA1 VAL 298 HG13 -0.03 -0.04 -0.32 -0.04 0.97 0.54 1mkyA1 VAL 298 HG23 -0.07 0.02 -0.31 -0.04 0.95 0.55 1mkyA1 PHE 299 H -0.28 0.71 0.29 -0.55 8.34 8.51 1mkyA1 PHE 299 HA -0.07 0.10 0.77 -0.75 4.62 4.67 1mkyA1 PHE 299 HB2 -0.84 0.06 0.17 -0.04 3.15 2.51 1mkyA1 PHE 299 HB3 -0.19 -0.07 0.10 -0.04 3.06 2.86 1mkyA1 PHE 299 HD2 -0.31 -0.02 -0.16 -0.04 7.28 6.75 1mkyA1 PHE 299 HE2 0.20 0.08 -0.16 -0.04 7.38 7.46 1mkyA1 PHE 299 HZ 0.22 -0.01 -0.14 -0.04 7.32 7.35 1mkyA1 ASN 300 H 0.12 0.76 0.25 -0.55 8.53 9.11 1mkyA1 ASN 300 HA 0.12 0.14 0.76 -0.75 4.76 5.03 1mkyA1 ASN 300 HB2 0.04 0.05 -0.01 -0.04 2.88 2.91 1mkyA1 ASN 300 HB3 0.07 0.23 0.12 -0.04 2.79 3.16 1mkyA1 ASN 300 HD21 0.01 -0.18 0.13 -0.04 7.03 6.95 1mkyA1 ASN 300 HD22 0.03 0.68 0.26 -0.04 7.74 8.67 1mkyA1 LYS 301 H 0.08 -0.00 0.28 -0.55 8.42 8.22 1mkyA1 LYS 301 HA 0.00 -0.08 0.45 -0.75 4.32 3.94 1mkyA1 LYS 301 HB2 0.10 0.11 0.21 -0.04 1.87 2.24 1mkyA1 LYS 301 HB3 0.03 -0.01 0.25 -0.04 1.79 2.02 1mkyA1 LYS 301 HG2 0.01 -0.08 0.07 -0.04 1.46 1.42 1mkyA1 LYS 301 HG3 0.05 0.13 -0.16 -0.04 1.46 1.44 1mkyA1 LYS 301 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 1mkyA1 LYS 301 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1mkyA1 LYS 301 HE2 0.01 -0.11 -0.11 -0.04 2.99 2.74 1mkyA1 LYS 301 HE3 0.03 0.10 -0.04 -0.04 2.99 3.03 1mkyA1 TRP 302 H 0.34 0.59 0.01 -0.55 7.97 8.37 1mkyA1 TRP 302 HA -0.00 0.09 0.28 -0.75 4.62 4.23 1mkyA1 TRP 302 HB2 0.21 0.20 0.03 -0.04 3.23 3.63 1mkyA1 TRP 302 HB3 0.36 -0.08 -0.20 -0.04 3.23 3.27 1mkyA1 TRP 302 HD1 0.36 -0.01 -0.21 -0.04 7.22 7.32 1mkyA1 TRP 302 HE1 -0.05 0.00 -0.14 -0.04 10.20 9.98 1mkyA1 TRP 302 HE3 -0.24 -0.02 -0.04 -0.04 7.59 7.25 1mkyA1 TRP 302 HZ2 -1.50 0.09 -0.11 -0.04 7.44 5.88 1mkyA1 TRP 302 HZ3 -2.26 0.03 -0.03 -0.04 7.13 4.82 1mkyA1 TRP 302 HH2 -0.74 0.03 -0.15 -0.04 7.19 6.29 1mkyA1 ASP 303 H -0.05 -0.06 -0.35 -0.55 8.40 7.39 1mkyA1 ASP 303 HA 0.02 0.13 0.39 -0.75 4.63 4.43 1mkyA1 ASP 303 HB2 -0.44 0.09 0.04 -0.04 2.71 2.36 1mkyA1 ASP 303 HB3 -1.30 -0.04 0.05 -0.04 2.70 1.37 1mkyA1 LEU 304 H -0.08 0.45 -0.35 -0.55 8.37 7.85 1mkyA1 LEU 304 HA -0.10 0.14 0.66 -0.75 4.35 4.30 1mkyA1 LEU 304 HB2 -0.03 0.12 0.08 -0.04 1.64 1.76 1mkyA1 LEU 304 HB3 -0.05 -0.01 0.11 -0.04 1.64 1.65 1mkyA1 LEU 304 HG -0.07 -0.15 -0.01 -0.04 1.64 1.36 1mkyA1 LEU 304 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 1mkyA1 LEU 304 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.75 1mkyA1 VAL 305 H -0.26 0.28 -0.32 -0.55 8.24 7.39 1mkyA1 VAL 305 HA -0.15 0.07 0.55 -0.75 4.13 3.85 1mkyA1 VAL 305 HB -1.02 0.08 0.10 -0.04 2.12 1.24 1mkyA1 VAL 305 HG13 -0.40 0.01 -0.17 -0.04 0.97 0.37 1mkyA1 VAL 305 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 1mkyA1 VAL 306 H -0.15 0.16 0.15 -0.55 8.24 7.84 1mkyA1 VAL 306 HA -0.29 0.08 0.53 -0.75 4.13 3.70 1mkyA1 VAL 306 HB -0.56 -0.02 0.03 -0.04 2.12 1.53 1mkyA1 VAL 306 HG13 -0.15 0.03 0.04 -0.04 0.97 0.85 1mkyA1 VAL 306 HG23 -0.07 0.01 0.00 -0.04 0.95 0.84 1mkyA1 HIS 307 H -0.38 0.17 0.17 -0.55 8.41 7.82 1mkyA1 HIS 307 HA -0.10 0.01 0.32 -0.75 4.63 4.11 1mkyA1 HIS 307 HB2 -0.07 0.21 0.03 -0.04 3.26 3.41 1mkyA1 HIS 307 HB3 -0.06 -0.03 0.15 -0.04 3.20 3.22 1mkyA1 HIS 307 HD2 -0.03 0.06 -0.15 -0.04 6.97 6.80 1mkyA1 HIS 307 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.69 1mkyA1 ARG 308 H -0.31 0.25 -0.40 -0.55 8.46 7.45 1mkyA1 ARG 308 HA -0.58 0.09 0.12 -0.75 4.34 3.22 1mkyA1 ARG 308 HB2 -2.15 -0.02 -0.00 -0.04 1.90 -0.31 1mkyA1 ARG 308 HB3 -0.80 0.37 0.01 -0.04 1.80 1.35 1mkyA1 ARG 308 HG2 -0.31 -0.14 0.01 -0.04 1.67 1.19 1mkyA1 ARG 308 HG3 -0.38 -0.02 -0.29 -0.04 1.67 0.94 1mkyA1 ARG 308 HD2 -0.13 -0.07 -0.11 -0.04 3.22 2.86 1mkyA1 ARG 308 HD3 -1.28 0.09 -0.09 -0.04 3.22 1.89 1mkyA1 GLU 309 H -0.15 0.08 -0.26 -0.55 8.60 7.73 1mkyA1 GLU 309 HA -0.05 0.10 0.37 -0.75 4.29 3.95 1mkyA1 GLU 309 HB2 -0.00 0.00 0.00 -0.04 2.09 2.05 1mkyA1 GLU 309 HB3 0.08 0.04 0.09 -0.04 1.99 2.16 1mkyA1 GLU 309 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.21 1mkyA1 GLU 309 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 1mkyA1 LYS 310 H -0.05 0.51 -0.36 -0.55 8.42 7.96 1mkyA1 LYS 310 HA 0.05 0.17 0.85 -0.75 4.32 4.63 1mkyA1 LYS 310 HB2 0.00 0.13 0.08 -0.04 1.87 2.04 1mkyA1 LYS 310 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 1mkyA1 LYS 310 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1mkyA1 LYS 310 HG3 0.01 -0.10 -0.12 -0.04 1.46 1.20 1mkyA1 LYS 310 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1mkyA1 LYS 310 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1mkyA1 LYS 310 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1mkyA1 LYS 310 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1mkyA1 ARG 311 H -0.11 0.51 -0.24 -0.55 8.46 8.07 1mkyA1 ARG 311 HA 0.11 0.18 1.06 -0.75 4.34 4.94 1mkyA1 ARG 311 HB2 0.11 0.10 0.05 -0.04 1.90 2.11 1mkyA1 ARG 311 HB3 0.36 -0.10 0.15 -0.04 1.80 2.17 1mkyA1 ARG 311 HG2 0.08 -0.00 -0.16 -0.04 1.67 1.55 1mkyA1 ARG 311 HG3 0.03 0.06 -0.31 -0.04 1.67 1.40 1mkyA1 ARG 311 HD2 0.08 0.02 -0.09 -0.04 3.22 3.19 1mkyA1 ARG 311 HD3 -0.01 0.02 -0.25 -0.04 3.22 2.94 1mkyA1 TYR 312 H 0.04 0.23 -0.11 -0.55 8.29 7.90 1mkyA1 TYR 312 HA -0.14 0.09 0.42 -0.75 4.56 4.18 1mkyA1 TYR 312 HB2 -0.05 0.01 0.08 -0.04 3.06 3.06 1mkyA1 TYR 312 HB3 -0.19 0.06 0.00 -0.04 2.98 2.81 1mkyA1 TYR 312 HD2 -1.05 0.05 0.04 -0.04 7.15 6.14 1mkyA1 TYR 312 HE2 -0.58 -0.01 0.02 -0.04 6.85 6.23 1mkyA1 ASP 313 H 0.17 0.14 -0.16 -0.55 8.40 8.00 1mkyA1 ASP 313 HA 0.16 0.13 0.40 -0.75 4.63 4.58 1mkyA1 ASP 313 HB2 0.10 -0.00 0.05 -0.04 2.71 2.81 1mkyA1 ASP 313 HB3 0.09 0.05 -0.03 -0.04 2.70 2.78 1mkyA1 GLU 314 H 0.16 0.09 -0.28 -0.55 8.60 8.02 1mkyA1 GLU 314 HA 0.06 0.06 0.37 -0.75 4.29 4.03 1mkyA1 GLU 314 HB2 0.07 -0.00 0.11 -0.04 2.09 2.23 1mkyA1 GLU 314 HB3 0.18 0.16 0.16 -0.04 1.99 2.45 1mkyA1 GLU 314 HG2 -0.22 -0.01 -0.21 -0.04 2.34 1.87 1mkyA1 GLU 314 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.25 1mkyA1 PHE 315 H 0.48 0.52 -0.09 -0.55 8.34 8.70 1mkyA1 PHE 315 HA 0.08 0.02 0.41 -0.75 4.62 4.37 1mkyA1 PHE 315 HB2 0.27 0.10 0.11 -0.04 3.15 3.59 1mkyA1 PHE 315 HB3 -0.16 -0.01 -0.04 -0.04 3.06 2.81 1mkyA1 PHE 315 HD2 -0.78 0.14 0.05 -0.04 7.28 6.65 1mkyA1 PHE 315 HE2 -0.05 0.05 0.04 -0.04 7.38 7.38 1mkyA1 PHE 315 HZ 0.03 0.04 -0.01 -0.04 7.32 7.34 1mkyA1 THR 316 H 0.38 0.50 -0.23 -0.55 8.28 8.38 1mkyA1 THR 316 HA 0.45 0.05 0.44 -0.75 4.39 4.57 1mkyA1 THR 316 HB 0.24 0.03 0.15 -0.04 4.32 4.70 1mkyA1 THR 316 HG23 0.25 -0.00 -0.06 -0.04 1.22 1.37 1mkyA1 LYS 317 H 0.19 0.58 -0.18 -0.55 8.42 8.45 1mkyA1 LYS 317 HA 0.12 0.05 0.44 -0.75 4.32 4.17 1mkyA1 LYS 317 HB2 0.09 0.01 0.10 -0.04 1.87 2.03 1mkyA1 LYS 317 HB3 0.08 0.13 0.17 -0.04 1.79 2.12 1mkyA1 LYS 317 HG2 0.04 -0.02 -0.18 -0.04 1.46 1.26 1mkyA1 LYS 317 HG3 0.05 -0.01 0.03 -0.04 1.46 1.48 1mkyA1 LYS 317 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.67 1mkyA1 LYS 317 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1mkyA1 LYS 317 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1mkyA1 LYS 317 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1mkyA1 LEU 318 H 0.15 0.45 -0.17 -0.55 8.37 8.25 1mkyA1 LEU 318 HA 0.08 -0.00 0.40 -0.75 4.35 4.07 1mkyA1 LEU 318 HB2 -0.02 0.03 0.10 -0.04 1.64 1.71 1mkyA1 LEU 318 HB3 0.20 0.15 0.14 -0.04 1.64 2.10 1mkyA1 LEU 318 HG 0.22 -0.00 -0.19 -0.04 1.64 1.63 1mkyA1 LEU 318 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 1mkyA1 LEU 318 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.80 1mkyA1 PHE 319 H 0.45 0.57 -0.21 -0.55 8.34 8.60 1mkyA1 PHE 319 HA 0.09 -0.04 0.34 -0.75 4.62 4.25 1mkyA1 PHE 319 HB2 0.17 -0.08 0.03 -0.04 3.15 3.23 1mkyA1 PHE 319 HB3 0.20 0.13 0.18 -0.04 3.06 3.53 1mkyA1 PHE 319 HD2 -0.01 -0.04 -0.05 -0.04 7.28 7.13 1mkyA1 PHE 319 HE2 -0.05 0.06 -0.10 -0.04 7.38 7.24 1mkyA1 PHE 319 HZ -0.08 0.15 -0.09 -0.04 7.32 7.27 1mkyA1 ARG 320 H 0.12 0.55 -0.17 -0.55 8.46 8.41 1mkyA1 ARG 320 HA -0.47 0.08 0.27 -0.75 4.34 3.46 1mkyA1 ARG 320 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 1mkyA1 ARG 320 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 1mkyA1 ARG 320 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.60 1mkyA1 ARG 320 HG3 0.19 0.23 0.05 -0.04 1.67 2.09 1mkyA1 ARG 320 HD2 0.11 -0.01 -0.03 -0.04 3.22 3.26 1mkyA1 ARG 320 HD3 0.06 -0.07 -0.03 -0.04 3.22 3.13 1mkyA1 GLU 321 H 0.02 0.54 -0.20 -0.55 8.60 8.42 1mkyA1 GLU 321 HA 0.03 0.09 0.61 -0.75 4.29 4.27 1mkyA1 GLU 321 HB2 0.04 0.01 0.10 -0.04 2.09 2.21 1mkyA1 GLU 321 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 1mkyA1 GLU 321 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1mkyA1 GLU 321 HG3 0.03 0.30 0.06 -0.04 2.34 2.69 1mkyA1 LYS 322 H 0.04 0.64 -0.02 -0.55 8.42 8.52 1mkyA1 LYS 322 HA 0.06 0.09 0.69 -0.75 4.32 4.42 1mkyA1 LYS 322 HB2 0.08 0.10 0.05 -0.04 1.87 2.06 1mkyA1 LYS 322 HB3 0.07 -0.07 -0.01 -0.04 1.79 1.73 1mkyA1 LYS 322 HG2 0.07 -0.05 -0.01 -0.04 1.46 1.43 1mkyA1 LYS 322 HG3 0.09 -0.08 0.03 -0.04 1.46 1.45 1mkyA1 LYS 322 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1mkyA1 LYS 322 HD3 0.07 0.01 -0.02 -0.04 1.68 1.69 1mkyA1 LYS 322 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1mkyA1 LYS 322 HE3 0.06 -0.03 0.04 -0.04 2.99 3.01 1mkyA1 LEU 323 H -0.13 0.61 -0.13 -0.55 8.37 8.18 1mkyA1 LEU 323 HA 0.02 0.18 0.91 -0.75 4.35 4.71 1mkyA1 LEU 323 HB2 -0.18 0.16 0.04 -0.04 1.64 1.62 1mkyA1 LEU 323 HB3 -0.03 -0.03 0.08 -0.04 1.64 1.62 1mkyA1 LEU 323 HG 0.05 -0.11 -0.30 -0.04 1.64 1.24 1mkyA1 LEU 323 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.86 1mkyA1 LEU 323 HD23 0.03 0.06 -0.18 -0.04 0.89 0.76 1mkyA1 TYR 324 H -0.32 0.22 -0.39 -0.55 8.29 7.25 1mkyA1 TYR 324 HA -0.30 0.07 0.36 -0.75 4.56 3.94 1mkyA1 TYR 324 HB2 -0.22 -0.05 0.06 -0.04 3.06 2.81 1mkyA1 TYR 324 HB3 -0.23 0.31 0.16 -0.04 2.98 3.18 1mkyA1 TYR 324 HD2 -0.31 0.16 -0.18 -0.04 7.15 6.78 1mkyA1 TYR 324 HE2 -0.38 -0.01 -0.02 -0.04 6.85 6.40 1mkyA1 PHE 325 H -0.88 0.05 -0.53 -0.55 8.34 6.42 1mkyA1 PHE 325 HA -0.04 -0.00 0.24 -0.75 4.62 4.06 1mkyA1 PHE 325 HB2 -0.19 0.04 -0.18 -0.04 3.15 2.78 1mkyA1 PHE 325 HB3 -0.09 0.08 -0.08 -0.04 3.06 2.93 1mkyA1 PHE 325 HD2 -0.23 0.00 -0.02 -0.04 7.28 6.99 1mkyA1 PHE 325 HE2 -0.18 0.03 0.02 -0.04 7.38 7.20 1mkyA1 PHE 325 HZ -0.13 -0.07 -0.02 -0.04 7.32 7.05 1mkyA1 ILE 326 H -0.10 0.40 -0.40 -0.55 8.25 7.60 1mkyA1 ILE 326 HA -0.82 0.22 0.86 -0.75 4.18 3.68 1mkyA1 ILE 326 HB -0.28 -0.03 0.12 -0.04 1.89 1.66 1mkyA1 ILE 326 HG12 -0.03 -0.06 -0.03 -0.04 1.49 1.34 1mkyA1 ILE 326 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.07 1mkyA1 ILE 326 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.75 1mkyA1 ILE 326 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1mkyA1 ASP 327 H -0.24 0.51 -0.20 -0.55 8.40 7.91 1mkyA1 ASP 327 HA -0.28 0.08 0.29 -0.75 4.63 3.97 1mkyA1 ASP 327 HB2 -0.15 -0.06 0.10 -0.04 2.71 2.56 1mkyA1 ASP 327 HB3 -0.32 -0.03 0.05 -0.04 2.70 2.37 1mkyA1 TYR 328 H -0.71 0.10 -0.64 -0.55 8.29 6.49 1mkyA1 TYR 328 HA 0.10 0.08 0.53 -0.75 4.56 4.52 1mkyA1 TYR 328 HB2 0.10 0.00 0.08 -0.04 3.06 3.20 1mkyA1 TYR 328 HB3 0.09 0.01 0.02 -0.04 2.98 3.05 1mkyA1 TYR 328 HD2 0.09 -0.08 -0.32 -0.04 7.15 6.80 1mkyA1 TYR 328 HE2 0.09 0.07 -0.03 -0.04 6.85 6.94 1mkyA1 SER 329 H -0.06 0.43 -0.28 -0.55 8.46 8.01 1mkyA1 SER 329 HA 0.18 0.13 0.54 -0.75 4.49 4.58 1mkyA1 SER 329 HB2 0.12 -0.07 -0.02 -0.04 3.95 3.93 1mkyA1 SER 329 HB3 0.01 -0.09 -0.14 -0.04 3.93 3.68 1mkyA1 PRO 330 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1mkyA1 PRO 330 HB2 -0.03 -0.07 0.08 -0.04 2.28 2.21 1mkyA1 PRO 330 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.02 1mkyA1 PRO 330 HG2 0.03 0.07 0.12 -0.04 2.03 2.21 1mkyA1 PRO 330 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1mkyA1 PRO 330 HD2 0.05 0.26 0.48 -0.04 3.68 4.43 1mkyA1 PRO 330 HD3 0.10 0.18 0.34 -0.04 3.65 4.23 1mkyA1 LEU 331 H -0.14 0.15 0.17 -0.55 8.37 8.01 1mkyA1 LEU 331 HA -0.48 0.29 0.90 -0.75 4.35 4.31 1mkyA1 LEU 331 HB2 -0.91 0.13 -0.01 -0.04 1.64 0.81 1mkyA1 LEU 331 HB3 -0.21 -0.06 0.16 -0.04 1.64 1.49 1mkyA1 LEU 331 HG -0.61 -0.09 -0.30 -0.04 1.64 0.60 1mkyA1 LEU 331 HD13 -0.83 0.04 -0.13 -0.04 0.93 -0.03 1mkyA1 LEU 331 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1mkyA1 ILE 332 H -0.30 0.74 0.32 -0.55 8.25 8.45 1mkyA1 ILE 332 HA -0.07 0.15 0.90 -0.75 4.18 4.41 1mkyA1 ILE 332 HB -0.11 -0.06 -0.03 -0.04 1.89 1.65 1mkyA1 ILE 332 HG12 -0.11 0.10 -0.25 -0.04 1.49 1.19 1mkyA1 ILE 332 HG13 -0.05 0.05 -0.18 -0.04 1.21 0.99 1mkyA1 ILE 332 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1mkyA1 ILE 332 HD13 -0.04 0.02 -0.24 -0.04 0.88 0.59 1mkyA1 PHE 333 H 0.11 0.20 0.14 -0.55 8.34 8.24 1mkyA1 PHE 333 HA -0.25 0.19 0.92 -0.75 4.62 4.73 1mkyA1 PHE 333 HB2 -0.42 -0.02 0.16 -0.04 3.15 2.83 1mkyA1 PHE 333 HB3 -1.49 -0.03 0.03 -0.04 3.06 1.53 1mkyA1 PHE 333 HD2 -1.50 0.00 -0.01 -0.04 7.28 5.73 1mkyA1 PHE 333 HE2 -0.41 0.03 -0.06 -0.04 7.38 6.90 1mkyA1 PHE 333 HZ 0.09 0.03 -0.09 -0.04 7.32 7.31 1mkyA1 THR 334 H 0.07 0.65 0.24 -0.55 8.28 8.69 1mkyA1 THR 334 HA 0.25 0.32 0.97 -0.75 4.39 5.18 1mkyA1 THR 334 HB 0.11 0.01 -0.07 -0.04 4.32 4.32 1mkyA1 THR 334 HG23 0.03 0.06 -0.39 -0.04 1.22 0.88 1mkyA1 SER 335 H 0.22 0.62 0.11 -0.55 8.46 8.86 1mkyA1 SER 335 HA -0.01 -0.07 0.85 -0.75 4.49 4.50 1mkyA1 SER 335 HB2 -0.34 0.09 0.00 -0.04 3.95 3.66 1mkyA1 SER 335 HB3 -0.53 0.04 0.18 -0.04 3.93 3.57 1mkyA1 ALA 336 H -0.01 0.14 0.09 -0.55 8.40 8.07 1mkyA1 ALA 336 HA -0.00 0.19 0.42 -0.75 4.34 4.20 1mkyA1 ALA 336 HB3 -0.01 0.04 -0.09 -0.04 1.41 1.31 1mkyA1 ASP 337 H -0.11 -0.09 -0.18 -0.55 8.40 7.47 1mkyA1 ASP 337 HA -0.08 0.19 0.41 -0.75 4.63 4.40 1mkyA1 ASP 337 HB2 -0.10 -0.02 0.08 -0.04 2.71 2.63 1mkyA1 ASP 337 HB3 -0.19 -0.13 0.08 -0.04 2.70 2.42 1mkyA1 LYS 338 H -0.37 -0.12 -0.13 -0.55 8.42 7.25 1mkyA1 LYS 338 HA -0.18 0.20 0.51 -0.75 4.32 4.10 1mkyA1 LYS 338 HB2 -1.56 -0.09 -0.03 -0.04 1.87 0.15 1mkyA1 LYS 338 HB3 -0.47 0.08 0.05 -0.04 1.79 1.41 1mkyA1 LYS 338 HG2 -0.59 -0.17 0.01 -0.04 1.46 0.67 1mkyA1 LYS 338 HG3 -1.14 0.01 -0.00 -0.04 1.46 0.29 1mkyA1 LYS 338 HD2 -0.15 0.06 -0.01 -0.04 1.69 1.55 1mkyA1 LYS 338 HD3 -0.20 0.05 -0.12 -0.04 1.68 1.38 1mkyA1 LYS 338 HE2 -0.22 -0.06 -0.06 -0.04 2.99 2.61 1mkyA1 LYS 338 HE3 -0.21 0.02 -0.02 -0.04 2.99 2.74 1mkyA1 GLY 339 H -0.10 0.19 -0.44 -0.55 8.43 7.53 1mkyA1 GLY 339 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 1mkyA1 GLY 339 HA3 0.06 0.13 0.47 -0.51 4.01 4.16 1mkyA1 TRP 340 H 0.16 0.35 0.14 -0.55 7.97 8.07 1mkyA1 TRP 340 HA 0.05 0.24 0.87 -0.75 4.62 5.02 1mkyA1 TRP 340 HB2 0.12 -0.26 0.10 -0.04 3.23 3.14 1mkyA1 TRP 340 HB3 0.12 0.12 -0.05 -0.04 3.23 3.38 1mkyA1 TRP 340 HD1 0.04 0.22 -0.46 -0.04 7.22 6.98 1mkyA1 TRP 340 HE1 0.03 0.08 -0.06 -0.04 10.20 10.21 1mkyA1 TRP 340 HE3 0.32 -0.02 -0.23 -0.04 7.59 7.62 1mkyA1 TRP 340 HZ2 0.02 0.05 -0.02 -0.04 7.44 7.44 1mkyA1 TRP 340 HZ3 0.02 0.07 -0.32 -0.04 7.13 6.87 1mkyA1 TRP 340 HH2 -0.03 0.07 -0.02 -0.04 7.19 7.16 1mkyA1 ASN 341 H 0.16 0.21 0.15 -0.55 8.53 8.51 1mkyA1 ASN 341 HA 0.07 -0.04 0.33 -0.75 4.76 4.37 1mkyA1 ASN 341 HB2 0.15 0.20 -0.17 -0.04 2.88 3.02 1mkyA1 ASN 341 HB3 0.06 -0.02 0.15 -0.04 2.79 2.94 1mkyA1 ASN 341 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 1mkyA1 ASN 341 HD22 0.12 0.64 0.13 -0.04 7.74 8.59 1mkyA1 ILE 342 H 0.09 0.11 -0.43 -0.55 8.25 7.47 1mkyA1 ILE 342 HA 0.04 0.11 0.33 -0.75 4.18 3.91 1mkyA1 ILE 342 HB 0.03 -0.03 -0.05 -0.04 1.89 1.81 1mkyA1 ILE 342 HG12 0.07 -0.13 -0.32 -0.04 1.49 1.08 1mkyA1 ILE 342 HG13 0.02 0.10 -0.10 -0.04 1.21 1.19 1mkyA1 ILE 342 HG23 -0.01 0.06 -0.23 -0.04 0.93 0.71 1mkyA1 ILE 342 HD13 0.03 0.00 -0.17 -0.04 0.88 0.71 1mkyA1 ASP 343 H 0.04 -0.05 -0.16 -0.55 8.40 7.68 1mkyA1 ASP 343 HA 0.01 0.14 0.35 -0.75 4.63 4.38 1mkyA1 ASP 343 HB2 0.02 -0.11 0.03 -0.04 2.71 2.61 1mkyA1 ASP 343 HB3 0.02 0.07 -0.07 -0.04 2.70 2.68 1mkyA1 ARG 344 H 0.03 -0.09 -0.37 -0.55 8.46 7.48 1mkyA1 ARG 344 HA 0.01 0.07 0.26 -0.75 4.34 3.93 1mkyA1 ARG 344 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 1mkyA1 ARG 344 HB3 0.00 0.04 0.07 -0.04 1.80 1.87 1mkyA1 ARG 344 HG2 -0.00 0.06 0.00 -0.04 1.67 1.69 1mkyA1 ARG 344 HG3 0.01 -0.10 0.00 -0.04 1.67 1.54 1mkyA1 ARG 344 HD2 -0.00 -0.03 0.05 -0.04 3.22 3.20 1mkyA1 ARG 344 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 1mkyA1 ILE 346 HA 0.02 -0.07 0.25 -0.75 4.18 3.62 1mkyA1 ILE 346 HB 0.01 0.02 0.07 -0.04 1.89 1.95 1mkyA1 ILE 346 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.38 1mkyA1 ILE 346 HG13 0.00 0.20 0.08 -0.04 1.21 1.45 1mkyA1 ILE 346 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1mkyA1 ILE 346 HD13 -0.03 -0.05 -0.10 -0.04 0.88 0.66 1mkyA1 ASP 347 H 0.02 0.58 -0.52 -0.55 8.40 7.94 1mkyA1 ASP 347 HA 0.05 0.01 0.37 -0.75 4.63 4.31 1mkyA1 ASP 347 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 1mkyA1 ASP 347 HB3 0.03 -0.06 -0.02 -0.04 2.70 2.61 1mkyA1 ALA 348 H 0.02 0.54 0.18 -0.55 8.40 8.60 1mkyA1 ALA 348 HA 0.03 0.00 0.30 -0.75 4.34 3.92 1mkyA1 ALA 348 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 1mkyA1 ASN 350 HA 0.18 -0.10 0.30 -0.75 4.76 4.38 1mkyA1 ASN 350 HB2 0.10 0.12 0.12 -0.04 2.88 3.18 1mkyA1 ASN 350 HB3 0.13 -0.06 -0.05 -0.04 2.79 2.76 1mkyA1 ASN 350 HD21 0.17 -0.04 -0.10 -0.04 7.03 7.02 1mkyA1 ASN 350 HD22 0.10 -0.05 -0.06 -0.04 7.74 7.69 1mkyA1 LEU 351 H 0.09 0.62 -0.67 -0.55 8.37 7.87 1mkyA1 LEU 351 HA 0.10 -0.02 0.45 -0.75 4.35 4.13 1mkyA1 LEU 351 HB2 0.06 -0.04 0.06 -0.04 1.64 1.68 1mkyA1 LEU 351 HB3 0.06 0.08 0.13 -0.04 1.64 1.86 1mkyA1 LEU 351 HG 0.06 0.18 -0.26 -0.04 1.64 1.58 1mkyA1 LEU 351 HD13 0.05 -0.04 0.03 -0.04 0.93 0.94 1mkyA1 LEU 351 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1mkyA1 ALA 352 H 0.09 0.65 0.28 -0.55 8.40 8.88 1mkyA1 ALA 352 HA 0.10 0.22 0.52 -0.75 4.34 4.43 1mkyA1 ALA 352 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1mkyA1 TYR 353 H 0.21 0.15 -0.28 -0.55 8.29 7.82 1mkyA1 TYR 353 HA 0.08 0.06 0.34 -0.75 4.56 4.29 1mkyA1 TYR 353 HB2 0.03 -0.05 0.01 -0.04 3.06 3.01 1mkyA1 TYR 353 HB3 0.06 0.14 0.04 -0.04 2.98 3.18 1mkyA1 TYR 353 HD2 0.04 0.02 -0.12 -0.04 7.15 7.04 1mkyA1 TYR 353 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.82 1mkyA1 ALA 354 H 0.18 0.50 -0.23 -0.55 8.40 8.30 1mkyA1 ALA 354 HA 0.04 -0.00 0.37 -0.75 4.34 4.00 1mkyA1 ALA 354 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 1mkyA1 SER 355 H 0.15 0.61 -0.14 -0.55 8.46 8.54 1mkyA1 SER 355 HA 0.33 -0.05 0.44 -0.75 4.49 4.46 1mkyA1 SER 355 HB2 0.20 0.20 -0.02 -0.04 3.95 4.29 1mkyA1 SER 355 HB3 0.38 -0.11 -0.13 -0.04 3.93 4.04 1mkyA1 TYR 356 H 0.18 0.56 -0.18 -0.55 8.29 8.30 1mkyA1 TYR 356 HA -0.02 0.03 0.44 -0.75 4.56 4.26 1mkyA1 TYR 356 HB2 -0.05 0.17 0.15 -0.04 3.06 3.29 1mkyA1 TYR 356 HB3 -0.30 0.13 0.13 -0.04 2.98 2.90 1mkyA1 TYR 356 HD2 -0.15 -0.00 0.06 -0.04 7.15 7.02 1mkyA1 TYR 356 HE2 -0.08 0.16 0.10 -0.04 6.85 6.99 1mkyA1 THR 357 H -0.07 0.34 -0.58 -0.55 8.28 7.42 1mkyA1 THR 357 HA -0.20 0.06 0.89 -0.75 4.39 4.38 1mkyA1 THR 357 HB -0.15 -0.11 0.15 -0.04 4.32 4.17 1mkyA1 THR 357 HG23 -0.47 -0.02 -0.09 -0.04 1.22 0.60 1mkyA1 THR 358 H 0.10 0.49 -0.20 -0.55 8.28 8.12 1mkyA1 THR 358 HA -0.08 0.05 0.71 -0.75 4.39 4.31 1mkyA1 THR 358 HB 0.06 0.11 0.17 -0.04 4.32 4.62 1mkyA1 THR 358 HG23 -0.71 -0.05 -0.23 -0.04 1.22 0.19 1mkyA1 LYS 359 H -0.08 0.19 0.20 -0.55 8.42 8.17 1mkyA1 LYS 359 HA 0.02 0.15 0.82 -0.75 4.32 4.55 1mkyA1 LYS 359 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.83 1mkyA1 LYS 359 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 1mkyA1 LYS 359 HG2 -0.08 0.02 -0.18 -0.04 1.46 1.18 1mkyA1 LYS 359 HG3 -0.06 0.10 -0.21 -0.04 1.46 1.25 1mkyA1 LYS 359 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.56 1mkyA1 LYS 359 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.49 1mkyA1 LYS 359 HE2 -0.06 0.08 -0.05 -0.04 2.99 2.91 1mkyA1 LYS 359 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.82 1mkyA1 VAL 360 H 0.11 0.17 0.13 -0.55 8.24 8.10 1mkyA1 VAL 360 HA 0.01 0.26 0.95 -0.75 4.13 4.59 1mkyA1 VAL 360 HB 0.14 0.01 -0.01 -0.04 2.12 2.22 1mkyA1 VAL 360 HG13 0.06 0.02 -0.26 -0.04 0.97 0.76 1mkyA1 VAL 360 HG23 0.41 -0.01 -0.11 -0.04 0.95 1.20 1mkyA1 PRO 361 HA 0.05 0.12 0.44 -0.51 4.44 4.54 1mkyA1 PRO 361 HB2 0.08 -0.23 0.01 -0.04 2.28 2.10 1mkyA1 PRO 361 HB3 0.06 0.10 0.05 -0.04 2.02 2.19 1mkyA1 PRO 361 HG2 0.07 0.06 0.02 -0.04 2.03 2.14 1mkyA1 PRO 361 HG3 0.04 0.15 0.04 -0.04 2.03 2.22 1mkyA1 PRO 361 HD2 0.08 0.07 0.15 -0.04 3.68 3.93 1mkyA1 PRO 361 HD3 0.02 0.27 0.23 -0.04 3.65 4.14 1mkyA1 SER 362 H 0.06 0.25 0.21 -0.55 8.46 8.43 1mkyA1 SER 362 HA 0.08 0.07 0.51 -0.75 4.49 4.40 1mkyA1 SER 362 HB2 0.07 0.09 0.16 -0.04 3.95 4.23 1mkyA1 SER 362 HB3 0.06 0.02 0.22 -0.04 3.93 4.18 1mkyA1 SER 363 H 0.08 0.11 -0.23 -0.55 8.46 7.88 1mkyA1 SER 363 HA -0.01 0.11 0.37 -0.75 4.49 4.20 1mkyA1 SER 363 HB2 0.16 -0.01 -0.01 -0.04 3.95 4.05 1mkyA1 SER 363 HB3 0.21 0.12 0.02 -0.04 3.93 4.24 1mkyA1 ALA 364 H 0.08 0.19 -0.43 -0.55 8.40 7.70 1mkyA1 ALA 364 HA 0.05 0.10 0.44 -0.75 4.34 4.17 1mkyA1 ALA 364 HB3 0.10 0.06 0.01 -0.04 1.41 1.54 1mkyA1 ILE 365 H 0.09 0.38 -0.14 -0.55 8.25 8.04 1mkyA1 ILE 365 HA 0.09 0.06 0.33 -0.75 4.18 3.91 1mkyA1 ILE 365 HB 0.09 0.14 0.11 -0.04 1.89 2.19 1mkyA1 ILE 365 HG12 0.18 0.01 -0.08 -0.04 1.49 1.55 1mkyA1 ILE 365 HG13 0.19 0.08 -0.06 -0.04 1.21 1.38 1mkyA1 ILE 365 HG23 0.07 -0.03 -0.25 -0.04 0.93 0.67 1mkyA1 ILE 365 HD13 0.31 -0.02 -0.16 -0.04 0.88 0.98 1mkyA1 ASN 366 H 0.04 0.57 -0.17 -0.55 8.53 8.42 1mkyA1 ASN 366 HA 0.07 0.01 0.54 -0.75 4.76 4.63 1mkyA1 ASN 366 HB2 -0.05 0.11 0.13 -0.04 2.88 3.03 1mkyA1 ASN 366 HB3 -0.03 -0.01 0.10 -0.04 2.79 2.81 1mkyA1 ASN 366 HD21 0.15 0.19 0.17 -0.04 7.03 7.50 1mkyA1 ASN 366 HD22 0.03 0.16 0.04 -0.04 7.74 7.92 1mkyA1 SER 367 H -0.02 0.44 -0.25 -0.55 8.46 8.08 1mkyA1 SER 367 HA -0.07 -0.05 0.47 -0.75 4.49 4.08 1mkyA1 SER 367 HB2 -0.04 0.01 0.19 -0.04 3.95 4.07 1mkyA1 SER 367 HB3 -0.02 0.09 0.21 -0.04 3.93 4.17 1mkyA1 ALA 368 H -0.02 0.59 -0.21 -0.55 8.40 8.22 1mkyA1 ALA 368 HA -0.19 0.05 0.46 -0.75 4.34 3.90 1mkyA1 ALA 368 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 1mkyA1 LEU 369 H -0.02 0.54 -0.14 -0.55 8.37 8.21 1mkyA1 LEU 369 HA -0.10 0.00 0.35 -0.75 4.35 3.85 1mkyA1 LEU 369 HB2 0.12 0.05 0.06 -0.04 1.64 1.83 1mkyA1 LEU 369 HB3 0.06 0.06 0.14 -0.04 1.64 1.86 1mkyA1 LEU 369 HG 0.04 0.01 -0.28 -0.04 1.64 1.37 1mkyA1 LEU 369 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.83 1mkyA1 LEU 369 HD23 0.24 0.01 -0.22 -0.04 0.89 0.88 1mkyA1 GLN 370 H -0.05 0.57 -0.23 -0.55 8.47 8.21 1mkyA1 GLN 370 HA -0.05 0.04 0.49 -0.75 4.36 4.09 1mkyA1 GLN 370 HB2 -0.06 0.10 0.15 -0.04 2.15 2.30 1mkyA1 GLN 370 HB3 -0.05 -0.10 0.01 -0.04 2.02 1.84 1mkyA1 GLN 370 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1mkyA1 GLN 370 HG3 -0.00 0.04 0.07 -0.04 2.39 2.46 1mkyA1 GLN 370 HE21 -0.12 0.01 0.04 -0.04 6.97 6.87 1mkyA1 GLN 370 HE22 -0.01 0.03 0.07 -0.04 7.69 7.74 1mkyA1 LYS 371 H -0.14 0.46 -0.27 -0.55 8.42 7.91 1mkyA1 LYS 371 HA -0.07 -0.04 0.46 -0.75 4.32 3.91 1mkyA1 LYS 371 HB2 -0.09 -0.03 0.13 -0.04 1.87 1.84 1mkyA1 LYS 371 HB3 -0.27 0.13 0.21 -0.04 1.79 1.82 1mkyA1 LYS 371 HG2 -0.06 0.02 -0.28 -0.04 1.46 1.10 1mkyA1 LYS 371 HG3 0.05 -0.13 0.03 -0.04 1.46 1.38 1mkyA1 LYS 371 HD2 -0.08 0.08 -0.01 -0.04 1.69 1.64 1mkyA1 LYS 371 HD3 0.16 0.04 -0.02 -0.04 1.68 1.82 1mkyA1 LYS 371 HE2 0.03 -0.15 0.01 -0.04 2.99 2.84 1mkyA1 LYS 371 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1mkyA1 VAL 372 H -0.34 0.60 -0.11 -0.55 8.24 7.84 1mkyA1 VAL 372 HA -1.15 0.05 0.43 -0.75 4.13 2.71 1mkyA1 VAL 372 HB -0.25 0.07 0.08 -0.04 2.12 1.98 1mkyA1 VAL 372 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 1mkyA1 VAL 372 HG23 -0.49 0.04 0.00 -0.04 0.95 0.46 1mkyA1 LEU 373 H -0.19 0.62 -0.07 -0.55 8.37 8.19 1mkyA1 LEU 373 HA -0.13 -0.01 0.40 -0.75 4.35 3.86 1mkyA1 LEU 373 HB2 -0.07 0.08 0.14 -0.04 1.64 1.75 1mkyA1 LEU 373 HB3 -0.06 -0.05 0.06 -0.04 1.64 1.54 1mkyA1 LEU 373 HG 0.02 0.15 0.09 -0.04 1.64 1.86 1mkyA1 LEU 373 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 1mkyA1 LEU 373 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.78 1mkyA1 ALA 374 H -0.22 0.32 -0.65 -0.55 8.40 7.30 1mkyA1 ALA 374 HA -0.04 -0.03 0.40 -0.75 4.34 3.92 1mkyA1 ALA 374 HB3 0.00 0.05 0.11 -0.04 1.41 1.54 1mkyA1 PHE 375 H -0.57 0.45 -0.34 -0.55 8.34 7.33 1mkyA1 PHE 375 HA -0.00 0.13 0.86 -0.75 4.62 4.86 1mkyA1 PHE 375 HB2 0.01 -0.09 0.18 -0.04 3.15 3.21 1mkyA1 PHE 375 HB3 0.01 -0.05 -0.04 -0.04 3.06 2.94 1mkyA1 PHE 375 HD2 0.02 -0.07 -0.03 -0.04 7.28 7.16 1mkyA1 PHE 375 HE2 0.05 -0.04 -0.07 -0.04 7.38 7.29 1mkyA1 PHE 375 HZ 0.11 -0.01 -0.05 -0.04 7.32 7.33 1mkyA1 THR 376 H -0.13 0.50 -0.27 -0.55 8.28 7.82 1mkyA1 THR 376 HA -0.00 0.08 0.88 -0.75 4.39 4.59 1mkyA1 THR 376 HB -0.16 -0.04 -0.03 -0.04 4.32 4.05 1mkyA1 THR 376 HG23 -0.38 -0.03 -0.23 -0.04 1.22 0.54 1mkyA1 ASN 377 H -0.07 0.15 0.07 -0.55 8.53 8.13 1mkyA1 ASN 377 HA -0.08 0.21 0.96 -0.75 4.76 5.10 1mkyA1 ASN 377 HB2 -0.05 -0.07 0.11 -0.04 2.88 2.83 1mkyA1 ASN 377 HB3 -0.05 0.05 -0.01 -0.04 2.79 2.74 1mkyA1 ASN 377 HD21 0.00 0.00 -0.09 -0.04 7.03 6.91 1mkyA1 ASN 377 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1mkyA1 LEU 378 H -0.12 0.19 0.10 -0.55 8.37 7.99 1mkyA1 LEU 378 HA -0.21 0.05 0.49 -0.75 4.35 3.93 1mkyA1 LEU 378 HB2 -0.12 0.14 0.08 -0.04 1.64 1.71 1mkyA1 LEU 378 HB3 -0.15 -0.04 0.00 -0.04 1.64 1.41 1mkyA1 LEU 378 HG -0.16 0.05 -0.01 -0.04 1.64 1.48 1mkyA1 LEU 378 HD13 -0.11 0.01 -0.12 -0.04 0.93 0.67 1mkyA1 LEU 378 HD23 -0.34 -0.01 -0.11 -0.04 0.89 0.39 1mkyA1 PRO 379 HA -0.07 0.11 0.46 -0.51 4.44 4.43 1mkyA1 PRO 379 HB2 -0.07 -0.06 0.11 -0.04 2.28 2.21 1mkyA1 PRO 379 HB3 -0.08 0.04 0.13 -0.04 2.02 2.06 1mkyA1 PRO 379 HG2 -0.10 0.03 -0.01 -0.04 2.03 1.91 1mkyA1 PRO 379 HG3 -0.11 -0.01 0.06 -0.04 2.03 1.93 1mkyA1 PRO 379 HD2 -0.17 0.06 0.19 -0.04 3.68 3.71 1mkyA1 PRO 379 HD3 -0.16 0.18 0.20 -0.04 3.65 3.83 1mkyA1 ARG 380 H -0.05 0.05 0.15 -0.55 8.46 8.06 1mkyA1 ARG 380 HA -0.04 0.01 0.33 -0.75 4.34 3.89 1mkyA1 ARG 380 HB2 -0.06 0.13 -0.13 -0.04 1.90 1.79 1mkyA1 ARG 380 HB3 -0.05 -0.13 0.18 -0.04 1.80 1.77 1mkyA1 ARG 380 HG2 -0.04 0.01 0.06 -0.04 1.67 1.65 1mkyA1 ARG 380 HG3 -0.06 -0.05 -0.03 -0.04 1.67 1.50 1mkyA1 ARG 380 HD2 -0.05 -0.05 -0.02 -0.04 3.22 3.06 1mkyA1 ARG 380 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 1mkyA1 GLY 381 H -0.04 0.04 0.11 -0.55 8.43 8.00 1mkyA1 GLY 381 HA2 -0.03 0.30 0.85 -0.51 4.01 4.61 1mkyA1 GLY 381 HA3 -0.02 -0.07 0.35 -0.51 4.01 3.76 1mkyA1 LEU 382 H -0.07 0.46 -0.26 -0.55 8.37 7.94 1mkyA1 LEU 382 HA -0.09 -0.10 0.40 -0.75 4.35 3.81 1mkyA1 LEU 382 HB2 -0.10 -0.05 -0.02 -0.04 1.64 1.42 1mkyA1 LEU 382 HB3 -0.11 0.15 -0.02 -0.04 1.64 1.62 1mkyA1 LEU 382 HG -0.13 -0.00 -0.49 -0.04 1.64 0.97 1mkyA1 LEU 382 HD13 -0.13 -0.07 -0.08 -0.04 0.93 0.61 1mkyA1 LEU 382 HD23 -0.13 0.03 -0.14 -0.04 0.89 0.61 1mkyA1 LYS 383 H -0.17 0.03 0.26 -0.55 8.42 7.98 1mkyA1 LYS 383 HA -0.17 0.24 0.82 -0.75 4.32 4.45 1mkyA1 LYS 383 HB2 -0.27 -0.13 0.14 -0.04 1.87 1.56 1mkyA1 LYS 383 HB3 -0.36 0.04 -0.03 -0.04 1.79 1.40 1mkyA1 LYS 383 HG2 -0.05 0.12 -0.03 -0.04 1.46 1.45 1mkyA1 LYS 383 HG3 -0.04 0.11 -0.34 -0.04 1.46 1.15 1mkyA1 LYS 383 HD2 0.13 -0.05 -0.01 -0.04 1.69 1.71 1mkyA1 LYS 383 HD3 0.15 0.00 -0.03 -0.04 1.68 1.76 1mkyA1 LYS 383 HE2 0.03 0.05 -0.03 -0.04 2.99 2.99 1mkyA1 LYS 383 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1mkyA1 ILE 384 H -0.18 0.31 0.05 -0.55 8.25 7.88 1mkyA1 ILE 384 HA -0.21 0.14 0.92 -0.75 4.18 4.28 1mkyA1 ILE 384 HB -0.02 0.05 0.09 -0.04 1.89 1.97 1mkyA1 ILE 384 HG12 -0.06 0.00 -0.21 -0.04 1.49 1.18 1mkyA1 ILE 384 HG13 -0.11 -0.10 -0.34 -0.04 1.21 0.62 1mkyA1 ILE 384 HG23 0.07 0.01 -0.19 -0.04 0.93 0.78 1mkyA1 ILE 384 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 1mkyA1 PHE 385 H -0.32 0.45 0.20 -0.55 8.34 8.12 1mkyA1 PHE 385 HA 0.13 0.07 0.47 -0.75 4.62 4.54 1mkyA1 PHE 385 HB2 0.15 0.00 0.11 -0.04 3.15 3.37 1mkyA1 PHE 385 HB3 0.28 -0.00 -0.03 -0.04 3.06 3.27 1mkyA1 PHE 385 HD2 0.11 0.04 -0.24 -0.04 7.28 7.15 1mkyA1 PHE 385 HE2 0.07 0.13 -0.27 -0.04 7.38 7.26 1mkyA1 PHE 385 HZ 0.05 0.01 -0.02 -0.04 7.32 7.31 1mkyA1 PHE 386 H 0.13 0.27 0.22 -0.55 8.34 8.41 1mkyA1 PHE 386 HA 0.15 0.13 0.41 -0.75 4.62 4.55 1mkyA1 PHE 386 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 1mkyA1 PHE 386 HB3 0.04 0.18 -0.18 -0.04 3.06 3.06 1mkyA1 PHE 386 HD2 0.00 0.05 -0.26 -0.04 7.28 7.03 1mkyA1 PHE 386 HE2 -0.34 -0.01 -0.14 -0.04 7.38 6.84 1mkyA1 PHE 386 HZ -1.17 -0.02 -0.10 -0.04 7.32 5.99 1mkyA1 GLY 387 H 0.20 0.26 0.17 -0.55 8.43 8.52 1mkyA1 GLY 387 HA2 -0.29 0.29 1.01 -0.51 4.01 4.51 1mkyA1 GLY 387 HA3 -0.97 0.00 0.29 -0.51 4.01 2.82 1mkyA1 VAL 388 H -0.25 0.54 0.35 -0.55 8.24 8.32 1mkyA1 VAL 388 HA 0.04 0.08 0.66 -0.75 4.13 4.15 1mkyA1 VAL 388 HB 0.04 0.06 0.11 -0.04 2.12 2.29 1mkyA1 VAL 388 HG13 0.20 -0.02 -0.27 -0.04 0.97 0.83 1mkyA1 VAL 388 HG23 0.06 0.00 -0.18 -0.04 0.95 0.80 1mkyA1 GLN 389 H -0.03 0.16 0.18 -0.55 8.47 8.23 1mkyA1 GLN 389 HA -0.66 0.17 0.90 -0.75 4.36 4.01 1mkyA1 GLN 389 HB2 -0.24 -0.03 0.15 -0.04 2.15 1.98 1mkyA1 GLN 389 HB3 -0.18 -0.00 0.18 -0.04 2.02 1.98 1mkyA1 GLN 389 HG2 -0.41 -0.03 0.05 -0.04 2.40 1.97 1mkyA1 GLN 389 HG3 -1.27 0.09 0.15 -0.04 2.39 1.32 1mkyA1 GLN 389 HE21 0.01 0.67 0.32 -0.04 6.97 7.93 1mkyA1 GLN 389 HE22 -0.25 0.23 0.14 -0.04 7.69 7.77 1mkyA1 VAL 390 H -0.33 0.74 0.44 -0.55 8.24 8.54 1mkyA1 VAL 390 HA -0.11 0.21 1.06 -0.75 4.13 4.54 1mkyA1 VAL 390 HB -0.08 -0.03 0.09 -0.04 2.12 2.06 1mkyA1 VAL 390 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 1mkyA1 VAL 390 HG23 -0.13 0.01 -0.23 -0.04 0.95 0.57 1mkyA1 ASP 391 H -0.28 0.30 0.30 -0.55 8.40 8.18 1mkyA1 ASP 391 HA -0.14 0.04 0.41 -0.75 4.63 4.19 1mkyA1 ASP 391 HB2 -0.11 -0.03 -0.36 -0.04 2.71 2.17 1mkyA1 ASP 391 HB3 -0.15 0.10 -0.09 -0.04 2.70 2.52 1mkyA1 ILE 392 H -0.17 0.17 0.14 -0.55 8.25 7.84 1mkyA1 ILE 392 HA -0.25 0.13 0.51 -0.75 4.18 3.82 1mkyA1 ILE 392 HB -0.24 0.14 0.17 -0.04 1.89 1.91 1mkyA1 ILE 392 HG12 -0.14 -0.12 -0.05 -0.04 1.49 1.15 1mkyA1 ILE 392 HG13 -0.19 0.04 -0.18 -0.04 1.21 0.84 1mkyA1 ILE 392 HG23 -0.12 0.04 -0.33 -0.04 0.93 0.48 1mkyA1 ILE 392 HD13 -0.12 -0.00 -0.03 -0.04 0.88 0.69 1mkyA1 LYS 393 H -0.60 0.69 0.20 -0.55 8.42 8.15 1mkyA1 LYS 393 HA -2.09 0.05 0.43 -0.75 4.32 1.96 1mkyA1 LYS 393 HB2 -0.31 0.06 -0.00 -0.04 1.87 1.58 1mkyA1 LYS 393 HB3 -0.38 0.02 0.23 -0.04 1.79 1.61 1mkyA1 LYS 393 HG2 -0.59 0.03 -0.01 -0.04 1.46 0.85 1mkyA1 LYS 393 HG3 -0.37 -0.06 -0.14 -0.04 1.46 0.85 1mkyA1 LYS 393 HD2 -0.10 -0.04 -0.03 -0.04 1.69 1.48 1mkyA1 LYS 393 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1mkyA1 LYS 393 HE2 0.09 0.02 -0.01 -0.04 2.99 3.04 1mkyA1 LYS 393 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1mkyA1 PRO 394 HA -0.61 0.04 0.39 -0.51 4.44 3.75 1mkyA1 PRO 394 HB2 -0.34 0.17 -0.07 -0.04 2.28 2.00 1mkyA1 PRO 394 HB3 -0.13 0.14 0.02 -0.04 2.02 2.01 1mkyA1 PRO 394 HG2 -0.73 -0.10 -0.17 -0.04 2.03 0.99 1mkyA1 PRO 394 HG3 -1.57 -0.04 -0.00 -0.04 2.03 0.38 1mkyA1 PRO 394 HD2 -0.32 -0.03 0.31 -0.04 3.68 3.59 1mkyA1 PRO 394 HD3 -0.29 0.29 0.19 -0.04 3.65 3.80 1mkyA1 PRO 395 HA -0.27 0.20 0.63 -0.51 4.44 4.48 1mkyA1 PRO 395 HB2 -0.37 -0.05 0.16 -0.04 2.28 1.98 1mkyA1 PRO 395 HB3 -0.32 0.00 0.14 -0.04 2.02 1.81 1mkyA1 PRO 395 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 1mkyA1 PRO 395 HG3 0.03 0.11 0.15 -0.04 2.03 2.28 1mkyA1 PRO 395 HD2 -0.14 0.35 0.24 -0.04 3.68 4.09 1mkyA1 PRO 395 HD3 -0.17 0.08 0.34 -0.04 3.65 3.86 1mkyA1 THR 396 H -0.42 0.47 0.37 -0.55 8.28 8.15 1mkyA1 THR 396 HA 0.04 0.30 0.95 -0.75 4.39 4.93 1mkyA1 THR 396 HB -0.16 -0.15 -0.00 -0.04 4.32 3.97 1mkyA1 THR 396 HG23 0.02 -0.04 -0.28 -0.04 1.22 0.88 1mkyA1 PHE 397 H 0.22 0.70 0.33 -0.55 8.34 9.04 1mkyA1 PHE 397 HA -0.15 0.18 1.23 -0.75 4.62 5.13 1mkyA1 PHE 397 HB2 0.06 -0.01 0.03 -0.04 3.15 3.19 1mkyA1 PHE 397 HB3 -0.33 -0.04 -0.09 -0.04 3.06 2.55 1mkyA1 PHE 397 HD2 -0.09 0.04 -0.23 -0.04 7.28 6.96 1mkyA1 PHE 397 HE2 -0.18 0.04 -0.15 -0.04 7.38 7.06 1mkyA1 PHE 397 HZ 0.02 0.06 -0.08 -0.04 7.32 7.28 1mkyA1 LEU 398 H -0.18 0.67 0.35 -0.55 8.37 8.66 1mkyA1 LEU 398 HA -0.24 0.20 0.88 -0.75 4.35 4.44 1mkyA1 LEU 398 HB2 -0.15 0.02 -0.06 -0.04 1.64 1.40 1mkyA1 LEU 398 HB3 -0.12 0.01 0.10 -0.04 1.64 1.58 1mkyA1 LEU 398 HG -0.52 -0.03 -0.41 -0.04 1.64 0.64 1mkyA1 LEU 398 HD13 -0.28 0.02 -0.35 -0.04 0.93 0.28 1mkyA1 LEU 398 HD23 -0.17 -0.00 -0.13 -0.04 0.89 0.54 1mkyA1 PHE 399 H -0.28 0.64 0.36 -0.55 8.34 8.50 1mkyA1 PHE 399 HA -0.06 0.26 1.18 -0.75 4.62 5.25 1mkyA1 PHE 399 HB2 -0.30 0.01 0.09 -0.04 3.15 2.92 1mkyA1 PHE 399 HB3 0.02 -0.02 -0.10 -0.04 3.06 2.92 1mkyA1 PHE 399 HD2 -0.14 0.04 -0.25 -0.04 7.28 6.89 1mkyA1 PHE 399 HE2 -0.05 0.03 -0.18 -0.04 7.38 7.14 1mkyA1 PHE 399 HZ -0.12 0.05 -0.14 -0.04 7.32 7.06 1mkyA1 PHE 400 H 0.09 0.72 0.34 -0.55 8.34 8.94 1mkyA1 PHE 400 HA -0.01 0.25 0.86 -0.75 4.62 4.97 1mkyA1 PHE 400 HB2 -0.61 -0.07 0.19 -0.04 3.15 2.62 1mkyA1 PHE 400 HB3 0.03 -0.03 -0.02 -0.04 3.06 3.00 1mkyA1 PHE 400 HD2 -0.40 0.06 -0.11 -0.04 7.28 6.79 1mkyA1 PHE 400 HE2 -0.03 0.01 -0.12 -0.04 7.38 7.20 1mkyA1 PHE 400 HZ 0.04 0.01 -0.10 -0.04 7.32 7.24 1mkyA1 VAL 401 H 0.14 0.61 0.33 -0.55 8.24 8.77 1mkyA1 VAL 401 HA -0.29 0.20 1.10 -0.75 4.13 4.38 1mkyA1 VAL 401 HB -0.09 -0.04 0.13 -0.04 2.12 2.08 1mkyA1 VAL 401 HG13 0.12 0.01 -0.29 -0.04 0.97 0.77 1mkyA1 VAL 401 HG23 0.04 -0.02 -0.31 -0.04 0.95 0.62 1mkyA1 ASN 402 H -0.27 0.41 0.34 -0.55 8.53 8.46 1mkyA1 ASN 402 HA 0.29 0.35 0.70 -0.75 4.76 5.35 1mkyA1 ASN 402 HB2 0.14 0.00 0.17 -0.04 2.88 3.15 1mkyA1 ASN 402 HB3 0.17 0.02 0.18 -0.04 2.79 3.11 1mkyA1 ASN 402 HD21 -0.03 0.75 0.25 -0.04 7.03 7.96 1mkyA1 ASN 402 HD22 0.03 -0.05 0.07 -0.04 7.74 7.75 1mkyA1 SER 403 H -0.04 0.17 -0.08 -0.55 8.46 7.97 1mkyA1 SER 403 HA 0.01 0.16 0.73 -0.75 4.49 4.62 1mkyA1 SER 403 HB2 -0.01 0.18 -0.12 -0.04 3.95 3.96 1mkyA1 SER 403 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.82 1mkyA1 ILE 404 H -0.02 0.20 0.10 -0.55 8.25 7.98 1mkyA1 ILE 404 HA -0.12 0.18 0.50 -0.75 4.18 3.99 1mkyA1 ILE 404 HB -0.02 -0.03 0.09 -0.04 1.89 1.89 1mkyA1 ILE 404 HG12 0.04 0.04 -0.20 -0.04 1.49 1.33 1mkyA1 ILE 404 HG13 0.02 -0.06 -0.11 -0.04 1.21 1.01 1mkyA1 ILE 404 HG23 -0.06 0.04 -0.09 -0.04 0.93 0.77 1mkyA1 ILE 404 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1mkyA1 GLU 405 H -0.05 0.03 -0.04 -0.55 8.60 7.99 1mkyA1 GLU 405 HA -0.07 0.18 0.40 -0.75 4.29 4.05 1mkyA1 LYS 406 H -0.08 0.03 -0.57 -0.55 8.42 7.24 1mkyA1 LYS 406 HA -0.08 0.11 0.45 -0.75 4.32 4.04 1mkyA1 LYS 406 HB2 -0.09 0.09 -0.06 -0.04 1.87 1.77 1mkyA1 LYS 406 HB3 -0.09 0.00 0.02 -0.04 1.79 1.68 1mkyA1 LYS 406 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.32 1mkyA1 LYS 406 HG3 -0.05 -0.08 -0.12 -0.04 1.46 1.17 1mkyA1 LYS 406 HD2 -0.05 0.04 -0.18 -0.04 1.69 1.47 1mkyA1 LYS 406 HD3 -0.05 -0.15 -0.17 -0.04 1.68 1.27 1mkyA1 LYS 406 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1mkyA1 LYS 406 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.87 1mkyA1 VAL 407 H -0.19 0.33 -0.59 -0.55 8.24 7.24 1mkyA1 VAL 407 HA -0.21 0.05 0.68 -0.75 4.13 3.89 1mkyA1 VAL 407 HB -0.54 0.13 0.16 -0.04 2.12 1.84 1mkyA1 VAL 407 HG13 -0.80 -0.00 -0.18 -0.04 0.97 -0.06 1mkyA1 VAL 407 HG23 -0.36 0.02 -0.04 -0.04 0.95 0.52 1mkyA1 LYS 408 H -0.13 0.12 0.11 -0.55 8.42 7.96 1mkyA1 LYS 408 HA -0.10 0.26 0.80 -0.75 4.32 4.53 1mkyA1 LYS 408 HB2 -0.08 -0.04 0.05 -0.04 1.87 1.77 1mkyA1 LYS 408 HB3 -0.06 -0.08 0.14 -0.04 1.79 1.75 1mkyA1 LYS 408 HG2 -0.09 0.05 -0.36 -0.04 1.46 1.02 1mkyA1 LYS 408 HG3 -0.07 -0.03 -0.04 -0.04 1.46 1.28 1mkyA1 LYS 408 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.54 1mkyA1 LYS 408 HD3 -0.08 0.11 -0.06 -0.04 1.68 1.61 1mkyA1 LYS 408 HE2 -0.05 -0.07 -0.01 -0.04 2.99 2.82 1mkyA1 LYS 408 HE3 -0.07 0.47 -0.02 -0.04 2.99 3.33 1mkyA1 ASN 409 H -0.05 0.16 0.14 -0.55 8.53 8.24 1mkyA1 ASN 409 HA -0.02 0.10 0.32 -0.75 4.76 4.40 1mkyA1 ASN 409 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 1mkyA1 ASN 409 HB3 -0.02 0.03 0.07 -0.04 2.79 2.83 1mkyA1 ASN 409 HD21 0.02 0.07 -0.03 -0.04 7.03 7.05 1mkyA1 ASN 409 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.62 1mkyA1 PRO 410 HA -0.00 0.10 0.45 -0.51 4.44 4.48 1mkyA1 PRO 410 HB2 -0.06 0.03 -0.00 -0.04 2.28 2.20 1mkyA1 PRO 410 HB3 -0.04 0.08 0.06 -0.04 2.02 2.08 1mkyA1 PRO 410 HG2 -0.05 0.05 0.04 -0.04 2.03 2.03 1mkyA1 PRO 410 HG3 -0.03 0.07 0.04 -0.04 2.03 2.07 1mkyA1 PRO 410 HD2 -0.05 0.03 -0.13 -0.04 3.68 3.49 1mkyA1 PRO 410 HD3 -0.04 0.06 0.11 -0.04 3.65 3.75 1mkyA1 GLN 411 H -0.05 0.23 -0.25 -0.55 8.47 7.85 1mkyA1 GLN 411 HA 0.02 0.09 0.49 -0.75 4.36 4.20 1mkyA1 GLN 411 HB2 -0.10 0.08 0.09 -0.04 2.15 2.18 1mkyA1 GLN 411 HB3 -0.05 0.02 -0.02 -0.04 2.02 1.93 1mkyA1 GLN 411 HG2 -0.14 0.05 0.03 -0.04 2.40 2.31 1mkyA1 GLN 411 HG3 -0.18 0.04 0.01 -0.04 2.39 2.22 1mkyA1 GLN 411 HE21 -0.10 -0.02 -0.01 -0.04 6.97 6.80 1mkyA1 GLN 411 HE22 -0.15 0.08 -0.05 -0.04 7.69 7.52 1mkyA1 LYS 412 H 0.00 0.35 -0.20 -0.55 8.42 8.02 1mkyA1 LYS 412 HA 0.11 0.05 0.43 -0.75 4.32 4.16 1mkyA1 LYS 412 HB2 0.04 0.09 0.11 -0.04 1.87 2.06 1mkyA1 LYS 412 HB3 0.09 0.05 -0.02 -0.04 1.79 1.87 1mkyA1 LYS 412 HG2 0.16 -0.01 -0.10 -0.04 1.46 1.47 1mkyA1 LYS 412 HG3 -0.06 0.06 -0.18 -0.04 1.46 1.23 1mkyA1 LYS 412 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 1mkyA1 LYS 412 HD3 0.09 0.05 -0.05 -0.04 1.68 1.73 1mkyA1 LYS 412 HE2 -0.07 -0.00 -0.11 -0.04 2.99 2.77 1mkyA1 LYS 412 HE3 -0.12 0.02 -0.23 -0.04 2.99 2.62 1mkyA1 ILE 413 H 0.05 0.51 -0.07 -0.55 8.25 8.19 1mkyA1 ILE 413 HA 0.05 0.09 0.43 -0.75 4.18 3.99 1mkyA1 ILE 413 HB 0.05 0.04 0.15 -0.04 1.89 2.09 1mkyA1 ILE 413 HG12 0.04 0.04 0.01 -0.04 1.49 1.55 1mkyA1 ILE 413 HG13 0.03 0.08 0.05 -0.04 1.21 1.32 1mkyA1 ILE 413 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.81 1mkyA1 ILE 413 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 1mkyA1 PHE 414 H 0.17 0.40 -0.30 -0.55 8.34 8.07 1mkyA1 PHE 414 HA -0.01 0.01 0.36 -0.75 4.62 4.23 1mkyA1 PHE 414 HB2 -0.04 -0.00 0.09 -0.04 3.15 3.16 1mkyA1 PHE 414 HB3 -0.06 0.06 0.21 -0.04 3.06 3.23 1mkyA1 PHE 414 HD2 -0.07 0.04 -0.05 -0.04 7.28 7.15 1mkyA1 PHE 414 HE2 -0.11 0.01 -0.11 -0.04 7.38 7.13 1mkyA1 PHE 414 HZ -0.16 0.01 -0.17 -0.04 7.32 6.97 1mkyA1 LEU 415 H 0.01 0.48 -0.21 -0.55 8.37 8.11 1mkyA1 LEU 415 HA -0.52 0.01 0.42 -0.75 4.35 3.50 1mkyA1 LEU 415 HB2 -0.13 0.10 0.11 -0.04 1.64 1.68 1mkyA1 LEU 415 HB3 -0.44 -0.02 -0.07 -0.04 1.64 1.07 1mkyA1 LEU 415 HG 0.01 0.12 0.02 -0.04 1.64 1.75 1mkyA1 LEU 415 HD13 -0.29 -0.03 -0.11 -0.04 0.93 0.46 1mkyA1 LEU 415 HD23 -0.67 -0.02 -0.08 -0.04 0.89 0.09 1mkyA1 ARG 416 H -0.06 0.51 -0.16 -0.55 8.46 8.20 1mkyA1 ARG 416 HA -0.10 0.05 0.40 -0.75 4.34 3.93 1mkyA1 ARG 416 HB2 0.02 0.05 0.14 -0.04 1.90 2.07 1mkyA1 ARG 416 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 1mkyA1 ARG 416 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.61 1mkyA1 ARG 416 HG3 0.03 0.12 0.06 -0.04 1.67 1.84 1mkyA1 ARG 416 HD2 0.08 -0.08 0.02 -0.04 3.22 3.21 1mkyA1 ARG 416 HD3 0.09 -0.00 0.11 -0.04 3.22 3.37 1mkyA1 LYS 417 H -0.06 0.49 -0.24 -0.55 8.42 8.05 1mkyA1 LYS 417 HA 0.01 0.07 0.43 -0.75 4.32 4.07 1mkyA1 LYS 417 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 1mkyA1 LYS 417 HB3 -0.03 0.07 0.12 -0.04 1.79 1.90 1mkyA1 LYS 417 HG2 0.03 -0.02 -0.22 -0.04 1.46 1.21 1mkyA1 LYS 417 HG3 0.03 -0.01 0.01 -0.04 1.46 1.44 1mkyA1 LYS 417 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1mkyA1 LYS 417 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.64 1mkyA1 LYS 417 HE2 0.06 -0.05 -0.05 -0.04 2.99 2.91 1mkyA1 LYS 417 HE3 0.08 0.01 -0.07 -0.04 2.99 2.97 1mkyA1 LEU 418 H -0.25 0.54 -0.14 -0.55 8.37 7.96 1mkyA1 LEU 418 HA 0.13 0.01 0.37 -0.75 4.35 4.11 1mkyA1 LEU 418 HB2 -0.17 -0.04 0.01 -0.04 1.64 1.40 1mkyA1 LEU 418 HB3 -0.52 0.08 0.08 -0.04 1.64 1.24 1mkyA1 LEU 418 HG -0.33 0.18 0.04 -0.04 1.64 1.49 1mkyA1 LEU 418 HD13 -0.10 -0.01 -0.41 -0.04 0.93 0.37 1mkyA1 LEU 418 HD23 -0.63 -0.02 -0.09 -0.04 0.89 0.11 1mkyA1 ILE 419 H -0.09 0.44 -0.39 -0.55 8.25 7.66 1mkyA1 ILE 419 HA 0.03 -0.05 0.41 -0.75 4.18 3.81 1mkyA1 ILE 419 HB -0.13 0.21 0.13 -0.04 1.89 2.06 1mkyA1 ILE 419 HG12 -0.19 -0.11 -0.04 -0.04 1.49 1.11 1mkyA1 ILE 419 HG13 -0.14 0.11 0.02 -0.04 1.21 1.15 1mkyA1 ILE 419 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 1mkyA1 ILE 419 HD13 -0.76 -0.02 -0.13 -0.04 0.88 -0.07 1mkyA1 ARG 420 H 0.03 0.48 -0.11 -0.55 8.46 8.31 1mkyA1 ARG 420 HA 0.12 0.35 0.33 -0.75 4.34 4.38 1mkyA1 ARG 420 HB2 0.04 -0.03 0.13 -0.04 1.90 2.00 1mkyA1 ARG 420 HB3 0.04 -0.07 0.03 -0.04 1.80 1.76 1mkyA1 ARG 420 HG2 0.16 0.14 -0.00 -0.04 1.67 1.92 1mkyA1 ARG 420 HG3 0.06 0.16 0.07 -0.04 1.67 1.92 1mkyA1 ARG 420 HD2 0.09 -0.14 -0.03 -0.04 3.22 3.10 1mkyA1 ARG 420 HD3 0.11 0.09 0.04 -0.04 3.22 3.41 1mkyA1 ASP 421 H 0.03 0.62 -0.16 -0.55 8.40 8.34 1mkyA1 ASP 421 HA -0.10 0.04 0.40 -0.75 4.63 4.22 1mkyA1 ASP 421 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 1mkyA1 ASP 421 HB3 -0.44 -0.05 -0.07 -0.04 2.70 2.09 1mkyA1 TYR 422 H 0.17 0.48 -0.18 -0.55 8.29 8.21 1mkyA1 TYR 422 HA 0.04 0.22 1.12 -0.75 4.56 5.18 1mkyA1 TYR 422 HB2 0.00 0.12 0.06 -0.04 3.06 3.20 1mkyA1 TYR 422 HB3 0.01 -0.14 0.09 -0.04 2.98 2.90 1mkyA1 TYR 422 HD2 0.00 0.12 -0.02 -0.04 7.15 7.21 1mkyA1 TYR 422 HE2 0.08 0.02 -0.08 -0.04 6.85 6.83 1mkyA1 VAL 423 H 0.15 0.54 0.03 -0.55 8.24 8.41 1mkyA1 VAL 423 HA 0.15 0.06 1.04 -0.75 4.13 4.62 1mkyA1 VAL 423 HB 0.19 0.17 0.20 -0.04 2.12 2.64 1mkyA1 VAL 423 HG13 0.20 -0.03 -0.17 -0.04 0.97 0.94 1mkyA1 VAL 423 HG23 0.12 -0.03 -0.20 -0.04 0.95 0.80 1mkyA1 PHE 424 H 0.20 0.60 0.16 -0.55 8.34 8.74 1mkyA1 PHE 424 HA -0.06 0.13 0.60 -0.75 4.62 4.53 1mkyA1 PHE 424 HB2 -0.15 0.05 -0.26 -0.04 3.15 2.76 1mkyA1 PHE 424 HB3 -0.48 -0.01 -0.07 -0.04 3.06 2.45 1mkyA1 PHE 424 HD2 -1.17 0.08 -0.00 -0.04 7.28 6.15 1mkyA1 PHE 424 HE2 -0.23 0.03 0.02 -0.04 7.38 7.16 1mkyA1 PHE 424 HZ -0.11 0.02 -0.03 -0.04 7.32 7.15 1mkyA1 PRO 425 HA -0.08 0.16 0.49 -0.51 4.44 4.50 1mkyA1 PRO 425 HB2 -0.34 -0.13 0.06 -0.04 2.28 1.83 1mkyA1 PRO 425 HB3 -0.13 0.02 0.09 -0.04 2.02 1.97 1mkyA1 PRO 425 HG2 -0.23 -0.02 0.09 -0.04 2.03 1.82 1mkyA1 PRO 425 HG3 -0.15 0.14 0.07 -0.04 2.03 2.06 1mkyA1 PRO 425 HD2 -1.21 0.03 0.19 -0.04 3.68 2.65 1mkyA1 PRO 425 HD3 -0.25 0.17 0.18 -0.04 3.65 3.71 1mkyA1 PHE 426 H -1.24 0.05 -0.27 -0.55 8.34 6.32 1mkyA1 PHE 426 HA 0.06 0.01 0.25 -0.75 4.62 4.18 1mkyA1 PHE 426 HB2 0.02 0.13 -0.17 -0.04 3.15 3.09 1mkyA1 PHE 426 HB3 0.04 0.07 0.15 -0.04 3.06 3.28 1mkyA1 PHE 426 HD2 0.17 0.13 -0.11 -0.04 7.28 7.43 1mkyA1 PHE 426 HE2 0.22 0.07 -0.02 -0.04 7.38 7.60 1mkyA1 PHE 426 HZ 0.32 -0.09 -0.12 -0.04 7.32 7.39 1mkyA1 GLU 427 H -0.18 -0.06 -0.21 -0.55 8.60 7.60 1mkyA1 GLU 427 HA 0.10 0.15 0.40 -0.75 4.29 4.19 1mkyA1 GLU 427 HB2 -0.05 -0.06 0.06 -0.04 2.09 2.00 1mkyA1 GLU 427 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 1mkyA1 GLU 427 HG2 0.06 0.03 -0.11 -0.04 2.34 2.29 1mkyA1 GLU 427 HG3 0.07 0.12 0.03 -0.04 2.34 2.53 1mkyA1 GLY 428 H 0.23 0.68 0.25 -0.55 8.43 9.05 1mkyA1 GLY 428 HA2 0.21 0.07 0.46 -0.51 4.01 4.24 1mkyA1 GLY 428 HA3 0.12 0.00 0.75 -0.51 4.01 4.38 1mkyA1 SER 429 H 0.09 0.57 -0.15 -0.55 8.46 8.43 1mkyA1 SER 429 HA -0.07 0.17 1.16 -0.75 4.49 4.99 1mkyA1 SER 429 HB2 0.17 -0.06 -0.21 -0.04 3.95 3.81 1mkyA1 SER 429 HB3 0.19 0.00 -0.10 -0.04 3.93 3.98 1mkyA1 PRO 430 HA -0.82 0.02 0.55 -0.51 4.44 3.67 1mkyA1 PRO 430 HB2 0.11 0.01 -0.01 -0.04 2.28 2.35 1mkyA1 PRO 430 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1mkyA1 PRO 430 HG2 -0.20 0.02 -0.14 -0.04 2.03 1.67 1mkyA1 PRO 430 HG3 -0.02 -0.00 -0.18 -0.04 2.03 1.78 1mkyA1 PRO 430 HD2 -0.04 0.04 0.00 -0.04 3.68 3.64 1mkyA1 PRO 430 HD3 -0.10 0.25 0.05 -0.04 3.65 3.82 1mkyA1 ILE 431 H 0.02 0.14 0.13 -0.55 8.25 7.99 1mkyA1 ILE 431 HA -0.06 0.35 0.88 -0.75 4.18 4.60 1mkyA1 ILE 431 HB -0.01 -0.11 0.13 -0.04 1.89 1.85 1mkyA1 ILE 431 HG12 -0.44 0.05 -0.08 -0.04 1.49 0.98 1mkyA1 ILE 431 HG13 -0.18 0.11 -0.36 -0.04 1.21 0.74 1mkyA1 ILE 431 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 1mkyA1 ILE 431 HD13 -0.10 -0.03 -0.04 -0.04 0.88 0.67 1mkyA1 PHE 432 H 0.18 0.70 0.20 -0.55 8.34 8.86 1mkyA1 PHE 432 HA 0.04 0.09 0.85 -0.75 4.62 4.85 1mkyA1 PHE 432 HB2 -0.02 0.12 0.02 -0.04 3.15 3.23 1mkyA1 PHE 432 HB3 0.00 -0.06 -0.06 -0.04 3.06 2.91 1mkyA1 PHE 432 HD2 0.01 -0.07 -0.33 -0.04 7.28 6.85 1mkyA1 PHE 432 HE2 0.04 0.04 -0.05 -0.04 7.38 7.37 1mkyA1 PHE 432 HZ 0.05 0.12 -0.15 -0.04 7.32 7.30 1mkyA1 LEU 433 H 0.05 0.18 0.21 -0.55 8.37 8.26 1mkyA1 LEU 433 HA 0.06 0.28 1.08 -0.75 4.35 5.01 1mkyA1 LEU 433 HB2 0.15 -0.06 0.05 -0.04 1.64 1.73 1mkyA1 LEU 433 HB3 -0.21 -0.01 0.01 -0.04 1.64 1.40 1mkyA1 LEU 433 HG 0.11 0.08 -0.26 -0.04 1.64 1.53 1mkyA1 LEU 433 HD13 0.12 -0.02 -0.01 -0.04 0.93 0.98 1mkyA1 LEU 433 HD23 0.15 0.03 -0.18 -0.04 0.89 0.85 1mkyA1 LYS 434 H -0.26 0.71 0.46 -0.55 8.42 8.78 1mkyA1 LYS 434 HA -0.04 0.12 0.82 -0.75 4.32 4.47 1mkyA1 LYS 434 HB2 -0.14 -0.01 -0.03 -0.04 1.87 1.65 1mkyA1 LYS 434 HB3 -0.09 -0.03 0.03 -0.04 1.79 1.67 1mkyA1 LYS 434 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1mkyA1 LYS 434 HG3 -0.01 0.00 -0.48 -0.04 1.46 0.93 1mkyA1 LYS 434 HD2 -0.00 0.07 -0.15 -0.04 1.69 1.57 1mkyA1 LYS 434 HD3 -0.06 -0.02 -0.19 -0.04 1.68 1.37 1mkyA1 LYS 434 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.79 1mkyA1 LYS 434 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1mkyA1 PHE 435 H 0.09 0.22 0.21 -0.55 8.34 8.31 1mkyA1 PHE 435 HA -0.06 0.32 1.10 -0.75 4.62 5.22 1mkyA1 PHE 435 HB2 -0.04 -0.05 0.03 -0.04 3.15 3.06 1mkyA1 PHE 435 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.96 1mkyA1 PHE 435 HD2 -0.00 -0.01 -0.14 -0.04 7.28 7.10 1mkyA1 PHE 435 HE2 -0.06 0.02 -0.17 -0.04 7.38 7.13 1mkyA1 PHE 435 HZ -0.05 0.00 -0.14 -0.04 7.32 7.09 1mkyA1 LYS 436 H -0.10 0.61 0.33 -0.55 8.42 8.71 1mkyA1 LYS 436 HA -0.07 0.10 0.88 -0.75 4.32 4.47 1mkyA1 LYS 436 HB2 -0.52 0.00 -0.19 -0.04 1.87 1.12 1mkyA1 LYS 436 HB3 -0.75 -0.03 -0.03 -0.04 1.79 0.94 1mkyA1 LYS 436 HG2 -0.20 -0.01 -0.04 -0.04 1.46 1.17 1mkyA1 LYS 436 HG3 -0.08 0.07 0.02 -0.04 1.46 1.44 1mkyA1 LYS 436 HD2 -0.07 0.04 0.20 -0.04 1.69 1.82 1mkyA1 LYS 436 HD3 -0.14 0.02 -0.03 -0.04 1.68 1.49 1mkyA1 LYS 436 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.93 1mkyA1 LYS 436 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 1mkyA1 ARG 437 H 0.01 0.11 0.14 -0.55 8.46 8.16 1mkyA1 ARG 437 HA 0.09 0.22 0.52 -0.75 4.34 4.42 1mkyA1 ARG 437 HB2 0.03 -0.10 0.10 -0.04 1.90 1.90 1mkyA1 ARG 437 HB3 0.04 -0.00 0.12 -0.04 1.80 1.92 1mkyA1 ARG 437 HG2 0.08 0.05 -0.12 -0.04 1.67 1.64 1mkyA1 ARG 437 HG3 0.06 0.06 -0.03 -0.04 1.67 1.72 1mkyA1 ARG 437 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 1mkyA1 ARG 437 HD3 0.04 0.03 0.03 -0.04 3.22 3.27 1mkyA1 SER 438 H 0.24 0.65 0.37 -0.55 8.46 9.17 1mkyA1 SER 438 HA 0.14 0.08 0.54 -0.75 4.49 4.50 1mkyA1 SER 438 HB2 0.18 -0.08 0.05 -0.04 3.95 4.05 1mkyA1 SER 438 HB3 0.40 0.11 -0.24 -0.04 3.93 4.16 1mkyA1 ARG 439 H 0.03 0.16 0.03 -0.55 8.46 8.13 1mkyA1 ARG 439 HA 0.07 0.27 0.77 -0.75 4.34 4.70 1mkyA1 ARG 439 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1mkyA1 ARG 439 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 1mkyA1 ARG 439 HG2 0.06 0.09 -0.16 -0.04 1.67 1.62 1mkyA1 ARG 439 HG3 0.05 -0.06 -0.16 -0.04 1.67 1.46 1mkyA1 ARG 439 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1mkyA1 ARG 439 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18