============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 3 0.840 27.001 16.741 90.646 -99.200 -91.000 PHE 22 1.000 19.798 33.360 91.911 -99.200 -91.000 PHE 31 1.000 31.081 20.191 71.897 -99.200 -91.000 TYR 37 0.840 25.693 19.582 58.847 -99.200 -91.000 TYR 38 0.840 22.412 19.207 62.181 -99.200 -91.000 PHE 47 1.000 27.282 28.319 90.744 -99.200 -91.000 HIS 51 0.900 18.819 28.072 92.609 -99.200 -91.000 TRP 63 1.040 15.616 21.398 74.843 -99.200 -91.000 TRP6 63 1.020 17.288 21.151 76.495 -99.200 -91.000 PHE 78 1.000 29.053 37.130 82.576 -99.200 -91.000 HIS 80 0.900 37.690 31.009 79.262 -99.200 -91.000 PHE 89 1.000 24.660 27.423 74.555 -99.200 -91.000 PHE 93 1.000 18.955 25.697 74.245 -99.200 -91.000 PHE 109 1.000 38.604 43.499 73.158 -99.200 -91.000 TRP 116 1.040 44.725 32.629 80.261 -99.200 -91.000 TRP6 116 1.020 43.708 34.005 81.893 -99.200 -91.000 PHE 118 1.000 36.761 27.019 83.408 -99.200 -91.000 TYR 125 0.840 40.918 36.259 87.011 -99.200 -91.000 TRP 139 1.040 31.817 14.993 77.947 -99.200 -91.000 TRP6 139 1.020 31.588 15.255 80.284 -99.200 -91.000 TYR 151 0.840 35.922 18.463 82.650 -99.200 -91.000 TRP 157 1.040 32.327 25.693 92.547 -99.200 -91.000 TRP6 157 1.020 30.528 25.839 94.076 -99.200 -91.000 TYR 158 0.840 36.444 25.809 90.990 -99.200 -91.000 TRP 175 1.040 41.063 48.158 75.762 -99.200 -91.000 TRP6 175 1.020 40.950 49.019 73.565 -99.200 -91.000 TRP 200 1.040 29.632 27.840 44.733 -99.200 -91.000 TRP6 200 1.020 31.142 29.502 43.982 -99.200 -91.000 TRP 207 1.040 42.238 29.387 44.238 -99.200 -91.000 TRP6 207 1.020 44.132 29.658 42.843 -99.200 -91.000 TRP 223 1.040 23.963 14.793 46.147 -99.200 -91.000 TRP6 223 1.020 26.002 13.774 46.787 -99.200 -91.000 PHE 237 1.000 33.333 11.327 58.758 -99.200 -91.000 HIS 243 0.900 37.944 10.520 47.483 -99.200 -91.000 TRP 245 1.040 38.990 21.100 43.363 -99.200 -91.000 TRP6 245 1.020 40.967 20.526 42.205 -99.200 -91.000 TYR 250 0.840 41.167 15.566 37.364 -99.200 -91.000 PHE 270 1.000 25.720 3.229 50.526 -99.200 -91.000 HIS 271 0.900 26.592 9.258 48.439 -99.200 -91.000 TYR 303 0.840 47.251 39.003 49.247 -99.200 -91.000 PHE 307 1.000 48.496 39.560 54.920 -99.200 -91.000 HIS 321 0.900 44.170 52.970 69.700 -99.200 -91.000 TRP 340 1.040 34.269 46.427 51.174 -99.200 -91.000 TRP6 340 1.020 35.491 48.417 51.564 -99.200 -91.000 HIS 341 0.900 40.872 48.874 47.913 -99.200 -91.000 TRP 342 1.040 42.276 45.279 44.762 -99.200 -91.000 TRP6 342 1.020 43.974 44.335 46.117 -99.200 -91.000 TRP 357 1.040 36.239 45.361 68.374 -99.200 -91.000 TRP6 357 1.020 38.592 45.427 68.590 -99.200 -91.000 HIS 367 0.900 37.730 53.230 54.751 -99.200 -91.000 TYR 373 0.840 48.275 49.071 48.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yt3A1 MET 1 HA -1.23 -0.04 0.17 -0.75 4.52 2.66 1yt3A1 MET 1 HB2 -1.58 0.00 -0.00 -0.04 2.15 0.53 1yt3A1 MET 1 HB3 -0.61 -0.04 0.06 -0.04 2.03 1.39 1yt3A1 MET 1 HG2 -0.57 -0.02 -0.39 -0.04 2.63 1.61 1yt3A1 MET 1 HG3 -1.77 0.03 -0.16 -0.04 2.56 0.61 1yt3A1 MET 1 HE3 -0.15 0.03 -0.02 -0.04 2.10 1.92 1yt3A1 ASN 2 H -0.26 0.15 0.08 -0.55 8.53 7.96 1yt3A1 ASN 2 HA -0.28 0.11 0.84 -0.75 4.76 4.68 1yt3A1 ASN 2 HB2 -0.06 -0.00 0.11 -0.04 2.88 2.89 1yt3A1 ASN 2 HB3 -0.14 0.01 0.03 -0.04 2.79 2.66 1yt3A1 ASN 2 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 1yt3A1 ASN 2 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1yt3A1 TYR 3 H -0.63 0.16 0.17 -0.55 8.29 7.45 1yt3A1 TYR 3 HA -0.02 0.30 0.96 -0.75 4.56 5.05 1yt3A1 TYR 3 HB2 -0.02 -0.01 -0.09 -0.04 3.06 2.91 1yt3A1 TYR 3 HB3 -0.10 0.00 -0.19 -0.04 2.98 2.66 1yt3A1 TYR 3 HD2 -0.07 0.03 -0.33 -0.04 7.15 6.74 1yt3A1 TYR 3 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1yt3A1 GLN 4 H 0.18 0.61 0.38 -0.55 8.47 9.09 1yt3A1 GLN 4 HA 0.07 0.13 0.95 -0.75 4.36 4.75 1yt3A1 GLN 4 HB2 0.06 0.03 -0.01 -0.04 2.15 2.19 1yt3A1 GLN 4 HB3 0.10 0.05 0.12 -0.04 2.02 2.25 1yt3A1 GLN 4 HG2 0.07 -0.05 -0.49 -0.04 2.40 1.89 1yt3A1 GLN 4 HG3 0.05 0.02 -0.02 -0.04 2.39 2.40 1yt3A1 GLN 4 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 1yt3A1 GLN 4 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 1yt3A1 MET 5 H 0.11 0.16 0.17 -0.55 8.47 8.37 1yt3A1 MET 5 HA 0.11 0.21 0.77 -0.75 4.52 4.86 1yt3A1 MET 5 HB2 0.15 0.00 0.08 -0.04 2.15 2.34 1yt3A1 MET 5 HB3 0.08 -0.03 0.14 -0.04 2.03 2.19 1yt3A1 MET 5 HG2 0.07 -0.01 -0.02 -0.04 2.63 2.63 1yt3A1 MET 5 HG3 0.06 -0.05 -0.22 -0.04 2.56 2.31 1yt3A1 MET 5 HE3 0.08 -0.00 -0.04 -0.04 2.10 2.10 1yt3A1 ILE 6 H 0.07 0.81 0.40 -0.55 8.25 8.99 1yt3A1 ILE 6 HA 0.02 0.09 0.92 -0.75 4.18 4.46 1yt3A1 ILE 6 HB 0.06 0.01 0.09 -0.04 1.89 2.01 1yt3A1 ILE 6 HG12 0.06 0.06 -0.42 -0.04 1.49 1.15 1yt3A1 ILE 6 HG13 0.05 0.00 -0.17 -0.04 1.21 1.05 1yt3A1 ILE 6 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.63 1yt3A1 ILE 6 HD13 0.03 0.04 -0.17 -0.04 0.88 0.73 1yt3A1 THR 7 H 0.00 0.13 0.13 -0.55 8.28 7.99 1yt3A1 THR 7 HA -0.01 0.26 1.00 -0.75 4.39 4.89 1yt3A1 THR 7 HB 0.00 0.04 0.18 -0.04 4.32 4.51 1yt3A1 THR 7 HG23 0.03 -0.00 -0.19 -0.04 1.22 1.02 1yt3A1 THR 8 H -0.04 0.06 0.10 -0.55 8.28 7.84 1yt3A1 THR 8 HA -0.07 0.49 0.98 -0.75 4.39 5.03 1yt3A1 THR 8 HB -0.04 -0.02 0.16 -0.04 4.32 4.38 1yt3A1 THR 8 HG23 -0.02 0.04 -0.12 -0.04 1.22 1.08 1yt3A1 ASP 9 H -0.10 0.29 0.23 -0.55 8.40 8.27 1yt3A1 ASP 9 HA -0.16 0.15 0.47 -0.75 4.63 4.34 1yt3A1 ASP 9 HB2 -0.07 0.02 0.21 -0.04 2.71 2.82 1yt3A1 ASP 9 HB3 -0.09 0.09 0.12 -0.04 2.70 2.78 1yt3A1 ASP 10 H -0.05 0.12 -0.07 -0.55 8.40 7.86 1yt3A1 ASP 10 HA -0.03 0.13 0.43 -0.75 4.63 4.40 1yt3A1 ASP 10 HB2 -0.03 -0.04 0.08 -0.04 2.71 2.69 1yt3A1 ASP 10 HB3 -0.02 0.08 -0.02 -0.04 2.70 2.70 1yt3A1 ALA 11 H -0.04 0.05 -0.26 -0.55 8.40 7.61 1yt3A1 ALA 11 HA -0.02 0.11 0.45 -0.75 4.34 4.13 1yt3A1 ALA 11 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1yt3A1 LEU 12 H -0.06 0.44 -0.18 -0.55 8.37 8.03 1yt3A1 LEU 12 HA -0.01 0.04 0.39 -0.75 4.35 4.01 1yt3A1 LEU 12 HB2 -0.10 -0.00 0.02 -0.04 1.64 1.52 1yt3A1 LEU 12 HB3 -0.10 0.13 0.16 -0.04 1.64 1.79 1yt3A1 LEU 12 HG 0.00 -0.04 -0.21 -0.04 1.64 1.35 1yt3A1 LEU 12 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1yt3A1 LEU 12 HD23 -0.10 0.04 -0.03 -0.04 0.89 0.76 1yt3A1 ALA 13 H -0.04 0.56 -0.09 -0.55 8.40 8.27 1yt3A1 ALA 13 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1yt3A1 ALA 13 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 1yt3A1 SER 14 H -0.02 0.49 -0.20 -0.55 8.46 8.19 1yt3A1 SER 14 HA -0.02 0.04 0.39 -0.75 4.49 4.14 1yt3A1 SER 14 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 1yt3A1 SER 14 HB3 -0.02 0.06 0.14 -0.04 3.93 4.07 1yt3A1 LEU 15 H -0.03 0.51 -0.19 -0.55 8.37 8.11 1yt3A1 LEU 15 HA -0.11 0.01 0.39 -0.75 4.35 3.89 1yt3A1 LEU 15 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.64 1yt3A1 LEU 15 HB3 -0.01 0.12 0.17 -0.04 1.64 1.87 1yt3A1 LEU 15 HG -0.04 0.02 -0.39 -0.04 1.64 1.19 1yt3A1 LEU 15 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1yt3A1 LEU 15 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1yt3A1 CYS 16 H -0.03 0.61 -0.11 -0.55 8.50 8.43 1yt3A1 CYS 16 HA -0.03 -0.01 0.34 -0.75 4.58 4.13 1yt3A1 CYS 16 HB2 -0.02 0.06 0.04 -0.04 2.97 3.02 1yt3A1 CYS 16 HB3 -0.02 0.07 -0.04 -0.04 2.97 2.94 1yt3A1 GLU 17 H -0.03 0.41 -0.37 -0.55 8.60 8.06 1yt3A1 GLU 17 HA -0.01 0.03 0.41 -0.75 4.29 3.97 1yt3A1 GLU 17 HB2 -0.01 0.00 0.10 -0.04 2.09 2.13 1yt3A1 GLU 17 HB3 -0.02 0.17 0.16 -0.04 1.99 2.25 1yt3A1 GLU 17 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1yt3A1 GLU 17 HG3 -0.00 0.01 -0.22 -0.04 2.34 2.09 1yt3A1 ALA 18 H -0.08 0.39 -0.22 -0.55 8.40 7.94 1yt3A1 ALA 18 HA 0.03 0.07 0.55 -0.75 4.34 4.24 1yt3A1 ALA 18 HB3 -0.27 0.00 0.09 -0.04 1.41 1.19 1yt3A1 VAL 19 H -0.07 0.50 0.00 -0.55 8.24 8.12 1yt3A1 VAL 19 HA 0.02 -0.01 0.42 -0.75 4.13 3.80 1yt3A1 VAL 19 HB -0.02 0.04 0.06 -0.04 2.12 2.15 1yt3A1 VAL 19 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.76 1yt3A1 VAL 19 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.77 1yt3A1 ARG 20 H 0.04 0.45 -0.29 -0.55 8.46 8.11 1yt3A1 ARG 20 HA 0.04 0.05 0.27 -0.75 4.34 3.95 1yt3A1 ARG 20 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 1yt3A1 ARG 20 HB3 0.01 0.06 0.10 -0.04 1.80 1.93 1yt3A1 ARG 20 HG2 0.03 0.35 0.01 -0.04 1.67 2.02 1yt3A1 ARG 20 HG3 0.03 -0.03 -0.23 -0.04 1.67 1.40 1yt3A1 ARG 20 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 1yt3A1 ARG 20 HD3 0.00 -0.07 0.03 -0.04 3.22 3.15 1yt3A1 ALA 21 H 0.16 0.22 -0.52 -0.55 8.40 7.71 1yt3A1 ALA 21 HA -0.00 0.07 0.53 -0.75 4.34 4.19 1yt3A1 ALA 21 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1yt3A1 PHE 22 H 0.40 0.50 -0.14 -0.55 8.34 8.54 1yt3A1 PHE 22 HA -0.01 0.08 0.70 -0.75 4.62 4.64 1yt3A1 PHE 22 HB2 -0.00 0.11 0.18 -0.04 3.15 3.40 1yt3A1 PHE 22 HB3 -0.03 -0.01 0.20 -0.04 3.06 3.19 1yt3A1 PHE 22 HD2 -0.02 0.12 0.15 -0.04 7.28 7.50 1yt3A1 PHE 22 HE2 0.06 0.01 -0.03 -0.04 7.38 7.38 1yt3A1 PHE 22 HZ 0.00 -0.06 -0.04 -0.04 7.32 7.17 1yt3A1 PRO 23 HA 0.04 0.39 0.76 -0.51 4.44 5.12 1yt3A1 PRO 23 HB2 0.04 -0.04 0.10 -0.04 2.28 2.34 1yt3A1 PRO 23 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 1yt3A1 PRO 23 HG2 0.06 0.01 0.09 -0.04 2.03 2.15 1yt3A1 PRO 23 HG3 0.00 -0.02 0.11 -0.04 2.03 2.08 1yt3A1 PRO 23 HD2 0.14 0.08 0.31 -0.04 3.68 4.17 1yt3A1 PRO 23 HD3 -0.06 0.15 0.27 -0.04 3.65 3.97 1yt3A1 ALA 24 H 0.13 0.22 0.01 -0.55 8.40 8.21 1yt3A1 ALA 24 HA 0.09 0.20 0.59 -0.75 4.34 4.47 1yt3A1 ALA 24 HB3 0.24 0.00 -0.05 -0.04 1.41 1.56 1yt3A1 ILE 25 H 0.13 0.70 0.33 -0.55 8.25 8.86 1yt3A1 ILE 25 HA -0.00 0.23 1.02 -0.75 4.18 4.67 1yt3A1 ILE 25 HB 0.03 -0.07 -0.01 -0.04 1.89 1.80 1yt3A1 ILE 25 HG12 0.02 0.13 -0.12 -0.04 1.49 1.47 1yt3A1 ILE 25 HG13 0.04 -0.11 -0.14 -0.04 1.21 0.96 1yt3A1 ILE 25 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.58 1yt3A1 ILE 25 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 1yt3A1 ALA 26 H 0.08 0.64 0.43 -0.55 8.40 8.99 1yt3A1 ALA 26 HA 0.18 0.12 0.87 -0.75 4.34 4.76 1yt3A1 ALA 26 HB3 0.15 -0.03 0.13 -0.04 1.41 1.61 1yt3A1 LEU 27 H 0.14 0.69 0.47 -0.55 8.37 9.12 1yt3A1 LEU 27 HA 0.11 0.37 1.13 -0.75 4.35 5.21 1yt3A1 LEU 27 HB2 0.18 -0.00 0.05 -0.04 1.64 1.83 1yt3A1 LEU 27 HB3 0.25 -0.04 0.09 -0.04 1.64 1.90 1yt3A1 LEU 27 HG 0.07 -0.02 -0.30 -0.04 1.64 1.34 1yt3A1 LEU 27 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.73 1yt3A1 LEU 27 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 1yt3A1 ASP 28 H 0.10 0.55 0.42 -0.55 8.40 8.93 1yt3A1 ASP 28 HA -0.02 0.02 0.51 -0.75 4.63 4.39 1yt3A1 ASP 28 HB2 -0.12 0.16 -0.15 -0.04 2.71 2.56 1yt3A1 ASP 28 HB3 -0.11 -0.03 -0.13 -0.04 2.70 2.39 1yt3A1 THR 29 H -0.13 0.24 0.26 -0.55 8.28 8.11 1yt3A1 THR 29 HA -0.08 0.20 0.86 -0.75 4.39 4.61 1yt3A1 THR 29 HB -0.03 0.12 0.21 -0.04 4.32 4.58 1yt3A1 THR 29 HG23 -0.14 -0.01 -0.10 -0.04 1.22 0.92 1yt3A1 GLU 30 H -0.20 0.65 0.37 -0.55 8.60 8.87 1yt3A1 GLU 30 HA -0.73 0.16 0.85 -0.75 4.29 3.82 1yt3A1 GLU 30 HB2 -0.81 -0.04 0.06 -0.04 2.09 1.26 1yt3A1 GLU 30 HB3 -2.49 0.03 0.07 -0.04 1.99 -0.45 1yt3A1 GLU 30 HG2 -0.69 -0.06 -0.34 -0.04 2.34 1.20 1yt3A1 GLU 30 HG3 -2.00 -0.01 -0.09 -0.04 2.34 0.19 1yt3A1 PHE 31 H -0.74 0.35 0.24 -0.55 8.34 7.63 1yt3A1 PHE 31 HA 0.02 0.09 0.76 -0.75 4.62 4.75 1yt3A1 PHE 31 HB2 -0.03 0.14 -0.13 -0.04 3.15 3.10 1yt3A1 PHE 31 HB3 -0.09 -0.01 -0.15 -0.04 3.06 2.77 1yt3A1 PHE 31 HD2 -0.09 0.03 -0.43 -0.04 7.28 6.74 1yt3A1 PHE 31 HE2 -0.10 -0.03 -0.17 -0.04 7.38 7.05 1yt3A1 PHE 31 HZ -0.07 -0.06 -0.07 -0.04 7.32 7.07 1yt3A1 VAL 32 H 0.25 0.54 0.27 -0.55 8.24 8.75 1yt3A1 VAL 32 HA 0.17 0.21 1.02 -0.75 4.13 4.77 1yt3A1 VAL 32 HB 0.10 0.05 -0.00 -0.04 2.12 2.22 1yt3A1 VAL 32 HG13 0.17 0.02 -0.02 -0.04 0.97 1.10 1yt3A1 VAL 32 HG23 0.11 0.03 -0.00 -0.04 0.95 1.05 1yt3A1 ARG 33 H 0.12 0.19 0.14 -0.55 8.46 8.36 1yt3A1 ARG 33 HA 0.12 0.13 0.83 -0.75 4.34 4.67 1yt3A1 ARG 33 HB2 0.09 -0.02 0.22 -0.04 1.90 2.14 1yt3A1 ARG 33 HB3 0.09 0.08 0.06 -0.04 1.80 1.99 1yt3A1 ARG 33 HG2 0.23 0.04 -0.10 -0.04 1.67 1.81 1yt3A1 ARG 33 HG3 0.17 -0.02 -0.02 -0.04 1.67 1.76 1yt3A1 ARG 33 HD2 0.08 -0.01 0.03 -0.04 3.22 3.28 1yt3A1 ARG 33 HD3 0.09 0.03 0.00 -0.04 3.22 3.30 1yt3A1 THR 34 H 0.05 0.17 0.06 -0.55 8.28 8.01 1yt3A1 THR 34 HA 0.01 0.24 0.88 -0.75 4.39 4.76 1yt3A1 THR 34 HB -0.03 -0.10 0.21 -0.04 4.32 4.36 1yt3A1 THR 34 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1yt3A1 ARG 35 H -0.11 0.15 0.14 -0.55 8.46 8.09 1yt3A1 ARG 35 HA -0.09 0.19 0.77 -0.75 4.34 4.46 1yt3A1 ARG 35 HB2 -0.38 0.05 0.08 -0.04 1.90 1.61 1yt3A1 ARG 35 HB3 -1.18 -0.00 0.17 -0.04 1.80 0.74 1yt3A1 ARG 35 HG2 -1.10 0.02 -0.03 -0.04 1.67 0.52 1yt3A1 ARG 35 HG3 -0.31 -0.08 -0.07 -0.04 1.67 1.18 1yt3A1 ARG 35 HD2 -0.29 0.02 0.02 -0.04 3.22 2.93 1yt3A1 ARG 35 HD3 -0.60 0.02 0.01 -0.04 3.22 2.62 1yt3A1 THR 36 H -0.01 -0.08 -0.23 -0.55 8.28 7.42 1yt3A1 THR 36 HA 0.03 0.41 0.53 -0.75 4.39 4.60 1yt3A1 THR 36 HB 0.08 -0.00 0.05 -0.04 4.32 4.41 1yt3A1 THR 36 HG23 0.02 0.00 0.06 -0.04 1.22 1.26 1yt3A1 TYR 37 H 0.11 0.19 -0.48 -0.55 8.29 7.56 1yt3A1 TYR 37 HA -0.12 -0.01 0.18 -0.75 4.56 3.85 1yt3A1 TYR 37 HB2 -0.19 0.11 -0.24 -0.04 3.06 2.70 1yt3A1 TYR 37 HB3 -0.41 -0.01 0.00 -0.04 2.98 2.51 1yt3A1 TYR 37 HD2 -1.28 -0.02 -0.12 -0.04 7.15 5.69 1yt3A1 TYR 37 HE2 -0.29 -0.02 -0.02 -0.04 6.85 6.48 1yt3A1 TYR 38 H 0.11 0.06 -0.06 -0.55 8.29 7.85 1yt3A1 TYR 38 HA -0.19 0.19 0.68 -0.75 4.56 4.49 1yt3A1 TYR 38 HB2 0.00 -0.03 0.03 -0.04 3.06 3.02 1yt3A1 TYR 38 HB3 -0.06 0.09 0.02 -0.04 2.98 2.99 1yt3A1 TYR 38 HD2 0.04 -0.01 0.02 -0.04 7.15 7.17 1yt3A1 TYR 38 HE2 0.10 0.08 0.02 -0.04 6.85 7.01 1yt3A1 PRO 39 HA -0.04 -0.00 0.36 -0.51 4.44 4.26 1yt3A1 PRO 39 HB2 -0.35 -0.02 -0.08 -0.04 2.28 1.79 1yt3A1 PRO 39 HB3 -0.35 0.00 -0.03 -0.04 2.02 1.61 1yt3A1 PRO 39 HG2 -0.36 0.00 -0.00 -0.04 2.03 1.63 1yt3A1 PRO 39 HG3 -0.21 0.05 -0.01 -0.04 2.03 1.82 1yt3A1 PRO 39 HD2 -0.12 0.11 0.11 -0.04 3.68 3.74 1yt3A1 PRO 39 HD3 -0.19 0.27 0.20 -0.04 3.65 3.89 1yt3A1 GLN 40 H 0.06 0.21 0.20 -0.55 8.47 8.40 1yt3A1 GLN 40 HA 0.04 0.18 0.72 -0.75 4.36 4.55 1yt3A1 GLN 40 HB2 0.09 -0.09 0.21 -0.04 2.15 2.32 1yt3A1 GLN 40 HB3 0.08 0.04 0.01 -0.04 2.02 2.10 1yt3A1 GLN 40 HG2 0.05 0.11 0.01 -0.04 2.40 2.53 1yt3A1 GLN 40 HG3 0.05 0.01 0.02 -0.04 2.39 2.43 1yt3A1 GLN 40 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 1yt3A1 GLN 40 HE22 0.04 0.08 0.00 -0.04 7.69 7.77 1yt3A1 LEU 41 H 0.02 0.27 0.14 -0.55 8.37 8.25 1yt3A1 LEU 41 HA 0.11 0.01 0.63 -0.75 4.35 4.35 1yt3A1 LEU 41 HB2 -0.07 0.05 0.05 -0.04 1.64 1.63 1yt3A1 LEU 41 HB3 -0.01 0.03 0.12 -0.04 1.64 1.75 1yt3A1 LEU 41 HG 0.04 -0.05 -0.25 -0.04 1.64 1.34 1yt3A1 LEU 41 HD13 -0.01 0.04 0.05 -0.04 0.93 0.97 1yt3A1 LEU 41 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.63 1yt3A1 GLY 42 H 0.10 0.56 0.52 -0.55 8.43 9.06 1yt3A1 GLY 42 HA2 0.14 0.17 0.90 -0.51 4.01 4.71 1yt3A1 GLY 42 HA3 0.21 -0.01 0.22 -0.51 4.01 3.92 1yt3A1 LEU 43 H 0.01 0.30 0.35 -0.55 8.37 8.49 1yt3A1 LEU 43 HA 0.09 0.25 0.67 -0.75 4.35 4.61 1yt3A1 LEU 43 HB2 0.05 0.13 -0.44 -0.04 1.64 1.33 1yt3A1 LEU 43 HB3 -0.20 -0.14 -0.08 -0.04 1.64 1.18 1yt3A1 LEU 43 HG -0.01 0.02 -0.13 -0.04 1.64 1.48 1yt3A1 LEU 43 HD13 0.09 0.04 -0.14 -0.04 0.93 0.88 1yt3A1 LEU 43 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 1yt3A1 ILE 44 H 0.10 0.59 0.36 -0.55 8.25 8.76 1yt3A1 ILE 44 HA 0.06 0.19 1.05 -0.75 4.18 4.73 1yt3A1 ILE 44 HB 0.24 -0.05 0.13 -0.04 1.89 2.17 1yt3A1 ILE 44 HG12 0.11 0.04 0.04 -0.04 1.49 1.63 1yt3A1 ILE 44 HG13 0.10 -0.08 -0.27 -0.04 1.21 0.92 1yt3A1 ILE 44 HG23 0.23 0.02 -0.06 -0.04 0.93 1.08 1yt3A1 ILE 44 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 1yt3A1 GLN 45 H 0.04 0.69 0.32 -0.55 8.47 8.98 1yt3A1 GLN 45 HA 0.05 0.31 1.20 -0.75 4.36 5.17 1yt3A1 GLN 45 HB2 -0.03 -0.07 -0.03 -0.04 2.15 1.98 1yt3A1 GLN 45 HB3 -0.01 0.03 -0.04 -0.04 2.02 1.97 1yt3A1 GLN 45 HG2 -0.11 0.05 -0.33 -0.04 2.40 1.97 1yt3A1 GLN 45 HG3 -0.06 -0.03 -0.33 -0.04 2.39 1.93 1yt3A1 GLN 45 HE21 -0.30 -0.00 -0.24 -0.04 6.97 6.38 1yt3A1 GLN 45 HE22 -0.22 0.37 -0.05 -0.04 7.69 7.75 1yt3A1 LEU 46 H 0.10 0.58 0.39 -0.55 8.37 8.89 1yt3A1 LEU 46 HA 0.11 0.42 1.03 -0.75 4.35 5.15 1yt3A1 LEU 46 HB2 0.09 0.03 -0.17 -0.04 1.64 1.55 1yt3A1 LEU 46 HB3 0.09 -0.10 0.04 -0.04 1.64 1.64 1yt3A1 LEU 46 HG 0.05 0.08 -0.03 -0.04 1.64 1.69 1yt3A1 LEU 46 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 1yt3A1 LEU 46 HD23 0.04 -0.01 -0.33 -0.04 0.89 0.55 1yt3A1 PHE 47 H 0.16 0.54 0.34 -0.55 8.34 8.84 1yt3A1 PHE 47 HA 0.02 0.37 1.02 -0.75 4.62 5.28 1yt3A1 PHE 47 HB2 0.08 -0.01 -0.21 -0.04 3.15 2.97 1yt3A1 PHE 47 HB3 0.02 0.03 0.05 -0.04 3.06 3.12 1yt3A1 PHE 47 HD2 0.00 0.18 -0.15 -0.04 7.28 7.28 1yt3A1 PHE 47 HE2 -0.18 0.11 -0.24 -0.04 7.38 7.03 1yt3A1 PHE 47 HZ -0.39 0.17 -0.09 -0.04 7.32 6.98 1yt3A1 ASP 48 H -0.31 0.30 0.28 -0.55 8.40 8.13 1yt3A1 ASP 48 HA -0.29 0.37 1.14 -0.75 4.63 5.09 1yt3A1 ASP 48 HB2 -0.66 0.13 0.28 -0.04 2.71 2.42 1yt3A1 ASP 48 HB3 -0.30 0.04 0.08 -0.04 2.70 2.48 1yt3A1 GLY 49 H -2.07 0.07 -0.08 -0.55 8.43 5.79 1yt3A1 GLY 49 HA2 -1.03 0.04 0.30 -0.51 4.01 2.81 1yt3A1 GLY 49 HA3 -0.40 0.27 0.82 -0.51 4.01 4.19 1yt3A1 GLU 50 H -0.52 -0.11 -0.21 -0.55 8.60 7.21 1yt3A1 GLU 50 HA -0.03 0.24 0.90 -0.75 4.29 4.65 1yt3A1 GLU 50 HB2 -0.46 -0.00 -0.00 -0.04 2.09 1.58 1yt3A1 GLU 50 HB3 -0.39 0.00 -0.04 -0.04 1.99 1.52 1yt3A1 GLU 50 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 1yt3A1 GLU 50 HG3 0.07 0.01 -0.35 -0.04 2.34 2.03 1yt3A1 HIS 51 H -0.33 -0.04 0.12 -0.55 8.41 7.62 1yt3A1 HIS 51 HA 0.10 0.23 0.92 -0.75 4.63 5.13 1yt3A1 HIS 51 HB2 -0.10 -0.04 0.10 -0.04 3.26 3.19 1yt3A1 HIS 51 HB3 0.01 0.04 -0.02 -0.04 3.20 3.19 1yt3A1 HIS 51 HD2 0.03 0.03 -0.08 -0.04 6.97 6.90 1yt3A1 HIS 51 HE1 0.23 0.12 -0.09 -0.04 7.75 7.96 1yt3A1 LEU 52 H 0.23 0.30 0.15 -0.55 8.37 8.50 1yt3A1 LEU 52 HA 0.37 0.24 1.03 -0.75 4.35 5.24 1yt3A1 LEU 52 HB2 0.13 -0.02 -0.04 -0.04 1.64 1.68 1yt3A1 LEU 52 HB3 0.13 0.18 0.30 -0.04 1.64 2.20 1yt3A1 LEU 52 HG 0.06 0.00 -0.20 -0.04 1.64 1.47 1yt3A1 LEU 52 HD13 -0.19 0.04 -0.05 -0.04 0.93 0.69 1yt3A1 LEU 52 HD23 -0.12 -0.00 -0.29 -0.04 0.89 0.44 1yt3A1 ALA 53 H 0.16 0.81 0.36 -0.55 8.40 9.19 1yt3A1 ALA 53 HA 0.13 0.22 1.23 -0.75 4.34 5.17 1yt3A1 ALA 53 HB3 0.10 -0.01 -0.06 -0.04 1.41 1.40 1yt3A1 LEU 54 H 0.10 0.73 0.34 -0.55 8.37 8.99 1yt3A1 LEU 54 HA 0.03 0.18 0.88 -0.75 4.35 4.69 1yt3A1 LEU 54 HB2 0.05 -0.07 0.14 -0.04 1.64 1.72 1yt3A1 LEU 54 HB3 -0.00 0.02 -0.00 -0.04 1.64 1.61 1yt3A1 LEU 54 HG -0.03 -0.03 -0.21 -0.04 1.64 1.33 1yt3A1 LEU 54 HD13 -0.46 0.01 -0.09 -0.04 0.93 0.34 1yt3A1 LEU 54 HD23 -0.09 0.03 -0.24 -0.04 0.89 0.55 1yt3A1 ILE 55 H 0.10 0.90 0.33 -0.55 8.25 9.03 1yt3A1 ILE 55 HA 0.10 0.15 0.97 -0.75 4.18 4.64 1yt3A1 ILE 55 HB 0.25 -0.00 0.16 -0.04 1.89 2.26 1yt3A1 ILE 55 HG12 0.11 -0.04 -0.13 -0.04 1.49 1.40 1yt3A1 ILE 55 HG13 0.12 -0.04 -0.25 -0.04 1.21 1.00 1yt3A1 ILE 55 HG23 0.26 -0.01 -0.20 -0.04 0.93 0.94 1yt3A1 ILE 55 HD13 0.19 0.00 -0.13 -0.04 0.88 0.90 1yt3A1 ASP 56 H 0.08 0.64 0.32 -0.55 8.40 8.88 1yt3A1 ASP 56 HA 0.12 0.26 0.73 -0.75 4.63 4.98 1yt3A1 ASP 56 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 1yt3A1 ASP 56 HB3 0.05 -0.06 0.26 -0.04 2.70 2.91 1yt3A1 PRO 57 HA 0.45 0.03 0.33 -0.51 4.44 4.74 1yt3A1 PRO 57 HB2 0.29 0.10 -0.04 -0.04 2.28 2.58 1yt3A1 PRO 57 HB3 0.39 -0.00 -0.02 -0.04 2.02 2.35 1yt3A1 PRO 57 HG2 0.15 0.10 -0.05 -0.04 2.03 2.19 1yt3A1 PRO 57 HG3 0.13 -0.03 -0.37 -0.04 2.03 1.72 1yt3A1 PRO 57 HD2 0.14 0.28 0.10 -0.04 3.68 4.16 1yt3A1 PRO 57 HD3 0.20 0.15 0.08 -0.04 3.65 4.04 1yt3A1 LEU 58 H 0.11 0.10 -0.32 -0.55 8.37 7.71 1yt3A1 LEU 58 HA 0.08 0.14 0.42 -0.75 4.35 4.23 1yt3A1 LEU 58 HB2 0.06 -0.05 0.02 -0.04 1.64 1.62 1yt3A1 LEU 58 HB3 0.05 0.01 0.05 -0.04 1.64 1.70 1yt3A1 LEU 58 HG 0.09 0.02 0.06 -0.04 1.64 1.76 1yt3A1 LEU 58 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 1yt3A1 LEU 58 HD23 0.07 0.01 0.02 -0.04 0.89 0.94 1yt3A1 GLY 59 H 0.02 0.32 -0.27 -0.55 8.43 7.96 1yt3A1 GLY 59 HA2 -0.02 0.14 0.82 -0.51 4.01 4.44 1yt3A1 GLY 59 HA3 -0.02 0.04 0.39 -0.51 4.01 3.91 1yt3A1 ILE 60 H -0.12 0.29 -0.25 -0.55 8.25 7.62 1yt3A1 ILE 60 HA -0.30 -0.06 0.62 -0.75 4.18 3.69 1yt3A1 ILE 60 HB -1.02 0.13 -0.05 -0.04 1.89 0.91 1yt3A1 ILE 60 HG12 -0.26 0.22 -0.19 -0.04 1.49 1.21 1yt3A1 ILE 60 HG13 -0.72 -0.01 -0.24 -0.04 1.21 0.19 1yt3A1 ILE 60 HG23 -1.38 -0.03 -0.37 -0.04 0.93 -0.89 1yt3A1 ILE 60 HD13 -0.26 -0.03 -0.49 -0.04 0.88 0.07 1yt3A1 THR 61 H -0.28 -0.13 0.15 -0.55 8.28 7.48 1yt3A1 THR 61 HA -0.09 0.32 0.91 -0.75 4.39 4.77 1yt3A1 THR 61 HB -0.09 -0.13 0.12 -0.04 4.32 4.17 1yt3A1 THR 61 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1yt3A1 ASP 62 H -0.22 -0.05 0.15 -0.55 8.40 7.74 1yt3A1 ASP 62 HA -0.01 0.24 0.92 -0.75 4.63 5.03 1yt3A1 ASP 62 HB2 -0.05 0.04 0.07 -0.04 2.71 2.74 1yt3A1 ASP 62 HB3 -0.08 -0.06 0.23 -0.04 2.70 2.74 1yt3A1 TRP 63 H 0.23 0.34 0.08 -0.55 7.97 8.07 1yt3A1 TRP 63 HA 0.05 0.10 0.59 -0.75 4.62 4.61 1yt3A1 TRP 63 HB2 0.14 0.12 0.02 -0.04 3.23 3.47 1yt3A1 TRP 63 HB3 0.17 -0.03 0.03 -0.04 3.23 3.36 1yt3A1 TRP 63 HD1 0.08 0.10 -0.07 -0.04 7.22 7.30 1yt3A1 TRP 63 HE1 0.03 0.12 -0.08 -0.04 10.20 10.22 1yt3A1 TRP 63 HE3 0.21 -0.09 -0.05 -0.04 7.59 7.62 1yt3A1 TRP 63 HZ2 0.03 0.06 -0.02 -0.04 7.44 7.47 1yt3A1 TRP 63 HZ3 0.18 -0.03 -0.12 -0.04 7.13 7.11 1yt3A1 TRP 63 HH2 0.08 -0.03 -0.20 -0.04 7.19 7.00 1yt3A1 SER 64 H 0.11 0.05 -0.19 -0.55 8.46 7.88 1yt3A1 SER 64 HA 0.06 0.09 0.28 -0.75 4.49 4.17 1yt3A1 SER 64 HB2 0.02 -0.01 0.02 -0.04 3.95 3.95 1yt3A1 SER 64 HB3 0.02 0.00 -0.06 -0.04 3.93 3.85 1yt3A1 PRO 65 HA -0.01 0.11 0.41 -0.51 4.44 4.44 1yt3A1 PRO 65 HB2 0.00 0.02 -0.12 -0.04 2.28 2.13 1yt3A1 PRO 65 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 1yt3A1 PRO 65 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 1yt3A1 PRO 65 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.03 1yt3A1 PRO 65 HD2 0.01 0.18 -0.27 -0.04 3.68 3.56 1yt3A1 PRO 65 HD3 0.01 0.02 -0.06 -0.04 3.65 3.58 1yt3A1 LEU 66 H 0.07 0.24 -0.22 -0.55 8.37 7.91 1yt3A1 LEU 66 HA -0.03 0.07 0.47 -0.75 4.35 4.10 1yt3A1 LEU 66 HB2 0.16 -0.07 0.02 -0.04 1.64 1.72 1yt3A1 LEU 66 HB3 0.18 0.11 0.06 -0.04 1.64 1.95 1yt3A1 LEU 66 HG -0.29 0.04 -0.22 -0.04 1.64 1.13 1yt3A1 LEU 66 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1yt3A1 LEU 66 HD23 0.35 -0.01 -0.09 -0.04 0.89 1.10 1yt3A1 LYS 67 H -0.08 0.52 -0.10 -0.55 8.42 8.20 1yt3A1 LYS 67 HA -0.44 0.05 0.34 -0.75 4.32 3.51 1yt3A1 LYS 67 HB2 -0.06 0.01 0.01 -0.04 1.87 1.79 1yt3A1 LYS 67 HB3 -0.13 0.04 -0.05 -0.04 1.79 1.61 1yt3A1 LYS 67 HG2 -0.40 0.05 -0.04 -0.04 1.46 1.03 1yt3A1 LYS 67 HG3 -0.30 -0.04 -0.07 -0.04 1.46 1.01 1yt3A1 LYS 67 HD2 0.25 0.01 -0.07 -0.04 1.69 1.84 1yt3A1 LYS 67 HD3 0.12 -0.16 -0.28 -0.04 1.68 1.32 1yt3A1 LYS 67 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1yt3A1 LYS 67 HE3 0.06 0.23 0.05 -0.04 2.99 3.30 1yt3A1 ALA 68 H -0.07 0.39 -0.41 -0.55 8.40 7.77 1yt3A1 ALA 68 HA -0.06 0.04 0.36 -0.75 4.34 3.93 1yt3A1 ALA 68 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1yt3A1 ILE 69 H -0.07 0.30 -0.16 -0.55 8.25 7.76 1yt3A1 ILE 69 HA -0.05 0.05 0.41 -0.75 4.18 3.84 1yt3A1 ILE 69 HB -0.08 0.07 0.17 -0.04 1.89 2.01 1yt3A1 ILE 69 HG12 -0.03 0.16 0.10 -0.04 1.49 1.68 1yt3A1 ILE 69 HG13 -0.02 -0.14 0.01 -0.04 1.21 1.01 1yt3A1 ILE 69 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.63 1yt3A1 ILE 69 HD13 -0.01 0.05 -0.05 -0.04 0.88 0.83 1yt3A1 LEU 70 H -0.18 0.54 -0.19 -0.55 8.37 7.99 1yt3A1 LEU 70 HA -0.16 0.05 0.32 -0.75 4.35 3.82 1yt3A1 LEU 70 HB2 -0.35 0.06 0.02 -0.04 1.64 1.34 1yt3A1 LEU 70 HB3 -0.30 -0.10 0.00 -0.04 1.64 1.21 1yt3A1 LEU 70 HG -0.30 0.16 -0.02 -0.04 1.64 1.44 1yt3A1 LEU 70 HD13 -0.79 -0.04 -0.14 -0.04 0.93 -0.08 1yt3A1 LEU 70 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.49 1yt3A1 ARG 71 H -0.11 0.29 -0.47 -0.55 8.46 7.62 1yt3A1 ARG 71 HA -0.08 0.13 0.94 -0.75 4.34 4.58 1yt3A1 ARG 71 HB2 -0.05 -0.08 0.11 -0.04 1.90 1.84 1yt3A1 ARG 71 HB3 -0.08 -0.02 -0.03 -0.04 1.80 1.63 1yt3A1 ARG 71 HG2 -0.06 0.11 0.07 -0.04 1.67 1.74 1yt3A1 ARG 71 HG3 -0.05 -0.01 -0.22 -0.04 1.67 1.35 1yt3A1 ARG 71 HD2 -0.03 -0.08 -0.06 -0.04 3.22 3.01 1yt3A1 ARG 71 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.07 1yt3A1 ASP 72 H -0.07 0.28 -0.23 -0.55 8.40 7.84 1yt3A1 ASP 72 HA -0.04 -0.03 0.51 -0.75 4.63 4.32 1yt3A1 ASP 72 HB2 -0.04 0.11 0.21 -0.04 2.71 2.96 1yt3A1 ASP 72 HB3 -0.03 0.11 0.23 -0.04 2.70 2.96 1yt3A1 PRO 73 HA -0.04 0.17 0.46 -0.51 4.44 4.52 1yt3A1 PRO 73 HB2 -0.03 -0.04 0.03 -0.04 2.28 2.20 1yt3A1 PRO 73 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 1yt3A1 PRO 73 HG2 -0.02 -0.03 0.07 -0.04 2.03 2.01 1yt3A1 PRO 73 HG3 -0.02 -0.02 0.09 -0.04 2.03 2.04 1yt3A1 PRO 73 HD2 -0.03 -0.00 0.28 -0.04 3.68 3.89 1yt3A1 PRO 73 HD3 -0.03 0.00 0.32 -0.04 3.65 3.90 1yt3A1 SER 74 H -0.02 0.06 -0.32 -0.55 8.46 7.64 1yt3A1 SER 74 HA -0.02 0.07 0.54 -0.75 4.49 4.33 1yt3A1 SER 74 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 1yt3A1 SER 74 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 1yt3A1 ILE 75 H -0.03 0.47 -0.47 -0.55 8.25 7.68 1yt3A1 ILE 75 HA 0.02 0.23 0.77 -0.75 4.18 4.44 1yt3A1 ILE 75 HB -0.02 0.14 0.07 -0.04 1.89 2.04 1yt3A1 ILE 75 HG12 0.04 0.40 -0.14 -0.04 1.49 1.74 1yt3A1 ILE 75 HG13 0.00 -0.22 -0.29 -0.04 1.21 0.66 1yt3A1 ILE 75 HG23 0.02 -0.05 -0.37 -0.04 0.93 0.49 1yt3A1 ILE 75 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1yt3A1 THR 76 H 0.01 0.61 0.24 -0.55 8.28 8.59 1yt3A1 THR 76 HA -0.14 0.18 0.66 -0.75 4.39 4.33 1yt3A1 THR 76 HB 0.01 -0.07 0.17 -0.04 4.32 4.39 1yt3A1 THR 76 HG23 -0.64 -0.03 -0.16 -0.04 1.22 0.34 1yt3A1 LYS 77 H -0.20 0.71 0.32 -0.55 8.42 8.70 1yt3A1 LYS 77 HA -0.01 0.16 0.95 -0.75 4.32 4.66 1yt3A1 LYS 77 HB2 -0.11 0.19 0.11 -0.04 1.87 2.02 1yt3A1 LYS 77 HB3 -0.05 -0.14 -0.07 -0.04 1.79 1.50 1yt3A1 LYS 77 HG2 -0.12 -0.08 -0.08 -0.04 1.46 1.14 1yt3A1 LYS 77 HG3 -0.05 -0.08 -0.09 -0.04 1.46 1.21 1yt3A1 LYS 77 HD2 -0.07 -0.02 -0.23 -0.04 1.69 1.33 1yt3A1 LYS 77 HD3 -0.06 -0.07 -0.59 -0.04 1.68 0.92 1yt3A1 LYS 77 HE2 -0.10 0.08 -0.21 -0.04 2.99 2.72 1yt3A1 LYS 77 HE3 -0.11 -0.10 -0.06 -0.04 2.99 2.67 1yt3A1 PHE 78 H 0.19 0.60 0.43 -0.55 8.34 9.01 1yt3A1 PHE 78 HA 0.04 0.29 1.20 -0.75 4.62 5.39 1yt3A1 PHE 78 HB2 0.03 0.03 0.11 -0.04 3.15 3.29 1yt3A1 PHE 78 HB3 0.05 -0.10 0.04 -0.04 3.06 3.01 1yt3A1 PHE 78 HD2 0.02 0.03 -0.12 -0.04 7.28 7.17 1yt3A1 PHE 78 HE2 0.00 0.00 -0.11 -0.04 7.38 7.23 1yt3A1 PHE 78 HZ -0.00 0.02 -0.11 -0.04 7.32 7.18 1yt3A1 LEU 79 H 0.22 0.53 0.49 -0.55 8.37 9.06 1yt3A1 LEU 79 HA 0.13 0.29 0.69 -0.75 4.35 4.71 1yt3A1 LEU 79 HB2 0.08 -0.06 0.09 -0.04 1.64 1.71 1yt3A1 LEU 79 HB3 0.15 0.18 -0.04 -0.04 1.64 1.89 1yt3A1 LEU 79 HG 0.12 0.09 -0.23 -0.04 1.64 1.57 1yt3A1 LEU 79 HD13 0.06 -0.06 -0.27 -0.04 0.93 0.63 1yt3A1 LEU 79 HD23 0.17 0.02 -0.15 -0.04 0.89 0.89 1yt3A1 HIS 80 H 0.10 0.39 0.19 -0.55 8.41 8.55 1yt3A1 HIS 80 HA 0.10 -0.13 1.03 -0.75 4.63 4.87 1yt3A1 HIS 80 HB2 0.15 0.07 -0.00 -0.04 3.26 3.45 1yt3A1 HIS 80 HB3 0.01 0.08 0.16 -0.04 3.20 3.41 1yt3A1 HIS 80 HD2 0.12 -0.06 -0.11 -0.04 6.97 6.88 1yt3A1 HIS 80 HE1 0.13 0.08 -0.18 -0.04 7.75 7.73 1yt3A1 ALA 81 H -0.30 -0.02 0.14 -0.55 8.40 7.68 1yt3A1 ALA 81 HA -0.10 0.03 0.37 -0.75 4.34 3.88 1yt3A1 ALA 81 HB3 -0.05 0.09 0.10 -0.04 1.41 1.50 1yt3A1 GLY 82 H -0.02 0.08 -0.09 -0.55 8.43 7.86 1yt3A1 GLY 82 HA2 -0.03 0.20 0.48 -0.51 4.01 4.15 1yt3A1 GLY 82 HA3 0.00 0.11 0.19 -0.51 4.01 3.80 1yt3A1 SER 83 H -0.01 0.13 -0.25 -0.55 8.46 7.79 1yt3A1 SER 83 HA -0.02 0.13 0.31 -0.75 4.49 4.15 1yt3A1 SER 83 HB2 -0.00 0.00 0.08 -0.04 3.95 3.98 1yt3A1 SER 83 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 1yt3A1 GLU 84 H -0.01 0.13 -0.12 -0.55 8.60 8.06 1yt3A1 GLU 84 HA -0.13 0.15 0.49 -0.75 4.29 4.04 1yt3A1 GLU 84 HB2 0.16 0.01 0.05 -0.04 2.09 2.27 1yt3A1 GLU 84 HB3 -0.08 0.04 -0.01 -0.04 1.99 1.91 1yt3A1 GLU 84 HG2 -0.03 0.06 -0.00 -0.04 2.34 2.33 1yt3A1 GLU 84 HG3 0.04 -0.07 0.02 -0.04 2.34 2.30 1yt3A1 ASP 85 H -0.09 0.05 -0.33 -0.55 8.40 7.48 1yt3A1 ASP 85 HA -0.38 0.03 0.36 -0.75 4.63 3.89 1yt3A1 ASP 85 HB2 -0.19 0.09 0.08 -0.04 2.71 2.65 1yt3A1 ASP 85 HB3 -0.67 0.04 -0.05 -0.04 2.70 1.98 1yt3A1 LEU 86 H -0.13 0.59 -0.21 -0.55 8.37 8.07 1yt3A1 LEU 86 HA 0.07 0.03 0.35 -0.75 4.35 4.05 1yt3A1 LEU 86 HB2 -0.04 0.17 0.11 -0.04 1.64 1.84 1yt3A1 LEU 86 HB3 0.02 0.04 -0.02 -0.04 1.64 1.64 1yt3A1 LEU 86 HG 0.00 0.14 -0.08 -0.04 1.64 1.66 1yt3A1 LEU 86 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 1yt3A1 LEU 86 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 1yt3A1 GLU 87 H -0.15 0.25 -0.28 -0.55 8.60 7.87 1yt3A1 GLU 87 HA -0.09 0.11 0.37 -0.75 4.29 3.92 1yt3A1 GLU 87 HB2 -0.14 0.00 0.15 -0.04 2.09 2.05 1yt3A1 GLU 87 HB3 -0.25 0.10 0.17 -0.04 1.99 1.96 1yt3A1 GLU 87 HG2 -0.16 -0.01 -0.12 -0.04 2.34 2.02 1yt3A1 GLU 87 HG3 -0.12 0.05 0.05 -0.04 2.34 2.28 1yt3A1 VAL 88 H -0.34 0.44 -0.13 -0.55 8.24 7.66 1yt3A1 VAL 88 HA -0.25 0.05 0.39 -0.75 4.13 3.56 1yt3A1 VAL 88 HB -0.28 0.00 0.00 -0.04 2.12 1.80 1yt3A1 VAL 88 HG13 -0.56 0.09 -0.03 -0.04 0.97 0.43 1yt3A1 VAL 88 HG23 -0.51 0.07 0.02 -0.04 0.95 0.49 1yt3A1 PHE 89 H -0.29 0.62 -0.17 -0.55 8.34 7.95 1yt3A1 PHE 89 HA -0.39 -0.04 0.38 -0.75 4.62 3.81 1yt3A1 PHE 89 HB2 -0.03 0.11 0.15 -0.04 3.15 3.34 1yt3A1 PHE 89 HB3 0.10 0.08 0.01 -0.04 3.06 3.21 1yt3A1 PHE 89 HD2 -0.07 -0.03 -0.08 -0.04 7.28 7.06 1yt3A1 PHE 89 HE2 0.03 -0.04 -0.11 -0.04 7.38 7.22 1yt3A1 PHE 89 HZ 0.03 -0.05 -0.12 -0.04 7.32 7.14 1yt3A1 LEU 90 H 0.03 0.60 -0.19 -0.55 8.37 8.27 1yt3A1 LEU 90 HA 0.04 -0.03 0.24 -0.75 4.35 3.83 1yt3A1 LEU 90 HB2 -0.01 0.13 0.09 -0.04 1.64 1.80 1yt3A1 LEU 90 HB3 0.00 -0.00 -0.11 -0.04 1.64 1.49 1yt3A1 LEU 90 HG 0.05 -0.01 -0.15 -0.04 1.64 1.49 1yt3A1 LEU 90 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.67 1yt3A1 LEU 90 HD23 0.03 -0.03 -0.26 -0.04 0.89 0.59 1yt3A1 ASN 91 H -0.11 0.41 -0.27 -0.55 8.53 8.01 1yt3A1 ASN 91 HA -0.11 0.07 0.43 -0.75 4.76 4.39 1yt3A1 ASN 91 HB2 -0.16 0.06 0.13 -0.04 2.88 2.86 1yt3A1 ASN 91 HB3 -0.17 -0.06 0.04 -0.04 2.79 2.56 1yt3A1 ASN 91 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.94 1yt3A1 ASN 91 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.59 1yt3A1 VAL 92 H -0.36 0.36 -0.16 -0.55 8.24 7.53 1yt3A1 VAL 92 HA -0.31 0.19 0.91 -0.75 4.13 4.16 1yt3A1 VAL 92 HB -0.51 -0.04 0.02 -0.04 2.12 1.55 1yt3A1 VAL 92 HG13 -1.64 0.04 -0.01 -0.04 0.97 -0.68 1yt3A1 VAL 92 HG23 -0.98 -0.03 -0.04 -0.04 0.95 -0.14 1yt3A1 PHE 93 H -0.34 0.63 0.11 -0.55 8.34 8.18 1yt3A1 PHE 93 HA -0.17 0.11 0.84 -0.75 4.62 4.64 1yt3A1 PHE 93 HB2 -0.12 0.26 0.10 -0.04 3.15 3.34 1yt3A1 PHE 93 HB3 -0.12 -0.06 0.03 -0.04 3.06 2.87 1yt3A1 PHE 93 HD2 -0.33 0.08 -0.09 -0.04 7.28 6.90 1yt3A1 PHE 93 HE2 -0.85 -0.05 -0.09 -0.04 7.38 6.35 1yt3A1 PHE 93 HZ -0.40 -0.06 -0.10 -0.04 7.32 6.72 1yt3A1 GLY 94 H -0.01 0.37 0.00 -0.55 8.43 8.25 1yt3A1 GLY 94 HA2 0.00 0.14 0.36 -0.51 4.01 4.00 1yt3A1 GLY 94 HA3 0.02 0.03 0.50 -0.51 4.01 4.06 1yt3A1 GLU 95 H 0.10 0.20 -0.38 -0.55 8.60 7.97 1yt3A1 GLU 95 HA 0.03 0.09 0.53 -0.75 4.29 4.19 1yt3A1 GLU 95 HB2 0.00 0.06 -0.04 -0.04 2.09 2.06 1yt3A1 GLU 95 HB3 0.01 0.07 -0.13 -0.04 1.99 1.89 1yt3A1 GLU 95 HG2 0.04 0.10 -0.34 -0.04 2.34 2.10 1yt3A1 GLU 95 HG3 -0.01 0.00 -0.32 -0.04 2.34 1.96 1yt3A1 LEU 96 H 0.02 0.13 0.05 -0.55 8.37 8.03 1yt3A1 LEU 96 HA 0.08 0.11 0.66 -0.75 4.35 4.45 1yt3A1 LEU 96 HB2 0.02 -0.01 0.02 -0.04 1.64 1.64 1yt3A1 LEU 96 HB3 0.06 0.06 0.02 -0.04 1.64 1.73 1yt3A1 LEU 96 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 1yt3A1 LEU 96 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1yt3A1 LEU 96 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 1yt3A1 PRO 97 HA -0.13 0.24 0.38 -0.51 4.44 4.42 1yt3A1 PRO 97 HB2 -0.11 -0.10 -0.10 -0.04 2.28 1.93 1yt3A1 PRO 97 HB3 -0.19 0.13 0.07 -0.04 2.02 1.98 1yt3A1 PRO 97 HG2 -0.61 -0.06 -0.02 -0.04 2.03 1.29 1yt3A1 PRO 97 HG3 -0.46 0.05 -0.02 -0.04 2.03 1.56 1yt3A1 PRO 97 HD2 0.05 -0.00 0.12 -0.04 3.68 3.80 1yt3A1 PRO 97 HD3 -0.07 0.13 0.16 -0.04 3.65 3.84 1yt3A1 GLN 98 H -0.09 0.88 0.30 -0.55 8.47 9.02 1yt3A1 GLN 98 HA -0.06 -0.18 0.44 -0.75 4.36 3.80 1yt3A1 GLN 98 HB2 -0.04 -0.08 0.03 -0.04 2.15 2.01 1yt3A1 GLN 98 HB3 -0.04 0.05 -0.15 -0.04 2.02 1.84 1yt3A1 GLN 98 HG2 -0.05 0.04 -0.00 -0.04 2.40 2.35 1yt3A1 GLN 98 HG3 -0.05 0.12 -0.01 -0.04 2.39 2.41 1yt3A1 GLN 98 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 1yt3A1 GLN 98 HE22 -0.03 0.10 -0.02 -0.04 7.69 7.69 1yt3A1 PRO 99 HA -0.07 0.00 0.40 -0.51 4.44 4.26 1yt3A1 PRO 99 HB2 -0.11 -0.04 -0.02 -0.04 2.28 2.07 1yt3A1 PRO 99 HB3 -0.07 0.01 0.09 -0.04 2.02 2.01 1yt3A1 PRO 99 HG2 -0.13 -0.11 0.12 -0.04 2.03 1.87 1yt3A1 PRO 99 HG3 -0.08 0.07 0.06 -0.04 2.03 2.04 1yt3A1 PRO 99 HD2 -0.07 0.48 0.39 -0.04 3.68 4.44 1yt3A1 PRO 99 HD3 -0.06 0.01 0.11 -0.04 3.65 3.67 1yt3A1 LEU 100 H -0.08 0.18 0.13 -0.55 8.37 8.05 1yt3A1 LEU 100 HA -0.15 0.37 0.97 -0.75 4.35 4.79 1yt3A1 LEU 100 HB2 -0.05 0.16 -0.35 -0.04 1.64 1.36 1yt3A1 LEU 100 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 1yt3A1 LEU 100 HG 0.07 0.00 -0.15 -0.04 1.64 1.52 1yt3A1 LEU 100 HD13 0.03 -0.04 -0.47 -0.04 0.93 0.40 1yt3A1 LEU 100 HD23 0.01 0.08 -0.25 -0.04 0.89 0.69 1yt3A1 ILE 101 H -0.26 0.80 0.37 -0.55 8.25 8.61 1yt3A1 ILE 101 HA -0.05 0.11 0.96 -0.75 4.18 4.45 1yt3A1 ILE 101 HB -0.52 0.06 0.06 -0.04 1.89 1.44 1yt3A1 ILE 101 HG12 -0.12 0.01 -0.13 -0.04 1.49 1.22 1yt3A1 ILE 101 HG13 -0.29 -0.00 -0.39 -0.04 1.21 0.49 1yt3A1 ILE 101 HG23 0.12 -0.03 -0.16 -0.04 0.93 0.82 1yt3A1 ILE 101 HD13 -0.19 0.01 -0.09 -0.04 0.88 0.57 1yt3A1 ASP 102 H 0.04 0.21 0.18 -0.55 8.40 8.29 1yt3A1 ASP 102 HA 0.11 0.36 0.94 -0.75 4.63 5.29 1yt3A1 ASP 102 HB2 0.04 0.15 0.04 -0.04 2.71 2.90 1yt3A1 ASP 102 HB3 0.05 -0.01 0.23 -0.04 2.70 2.93 1yt3A1 THR 103 H 0.20 0.73 0.42 -0.55 8.28 9.08 1yt3A1 THR 103 HA 0.18 0.10 0.44 -0.75 4.39 4.36 1yt3A1 THR 103 HB 0.22 0.03 0.02 -0.04 4.32 4.55 1yt3A1 THR 103 HG23 0.10 0.05 -0.03 -0.04 1.22 1.30 1yt3A1 GLN 104 H -0.04 -0.06 -0.12 -0.55 8.47 7.71 1yt3A1 GLN 104 HA 0.22 0.18 0.44 -0.75 4.36 4.45 1yt3A1 GLN 104 HB2 -0.79 -0.12 0.14 -0.04 2.15 1.34 1yt3A1 GLN 104 HB3 -0.13 -0.08 0.09 -0.04 2.02 1.86 1yt3A1 GLN 104 HG2 0.05 0.09 -0.07 -0.04 2.40 2.43 1yt3A1 GLN 104 HG3 0.11 0.11 -0.02 -0.04 2.39 2.55 1yt3A1 GLN 104 HE21 0.05 -0.06 -0.13 -0.04 6.97 6.79 1yt3A1 GLN 104 HE22 0.16 0.46 -0.38 -0.04 7.69 7.88 1yt3A1 ILE 105 H 0.06 0.10 -0.23 -0.55 8.25 7.63 1yt3A1 ILE 105 HA 0.10 0.10 0.52 -0.75 4.18 4.14 1yt3A1 ILE 105 HB 0.07 0.11 0.20 -0.04 1.89 2.24 1yt3A1 ILE 105 HG12 0.07 0.06 0.01 -0.04 1.49 1.59 1yt3A1 ILE 105 HG13 0.04 -0.19 0.04 -0.04 1.21 1.06 1yt3A1 ILE 105 HG23 0.15 0.02 -0.05 -0.04 0.93 1.01 1yt3A1 ILE 105 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 1yt3A1 LEU 106 H 0.13 0.37 -0.02 -0.55 8.37 8.30 1yt3A1 LEU 106 HA 0.10 0.04 0.36 -0.75 4.35 4.10 1yt3A1 LEU 106 HB2 0.15 0.03 0.13 -0.04 1.64 1.91 1yt3A1 LEU 106 HB3 0.11 0.08 -0.06 -0.04 1.64 1.73 1yt3A1 LEU 106 HG 0.12 0.05 -0.07 -0.04 1.64 1.70 1yt3A1 LEU 106 HD13 0.17 0.00 -0.18 -0.04 0.93 0.88 1yt3A1 LEU 106 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 1yt3A1 ALA 107 H 0.21 0.56 -0.21 -0.55 8.40 8.41 1yt3A1 ALA 107 HA 0.17 0.06 0.33 -0.75 4.34 4.14 1yt3A1 ALA 107 HB3 0.40 0.01 0.05 -0.04 1.41 1.83 1yt3A1 ALA 108 H 0.09 0.35 -0.39 -0.55 8.40 7.90 1yt3A1 ALA 108 HA -0.10 0.33 0.39 -0.75 4.34 4.20 1yt3A1 ALA 108 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 1yt3A1 PHE 109 H 0.15 0.45 -0.16 -0.55 8.34 8.23 1yt3A1 PHE 109 HA -0.44 0.03 0.54 -0.75 4.62 4.00 1yt3A1 PHE 109 HB2 -0.13 0.10 0.14 -0.04 3.15 3.22 1yt3A1 PHE 109 HB3 -0.23 0.00 0.08 -0.04 3.06 2.87 1yt3A1 PHE 109 HD2 -0.66 0.21 0.05 -0.04 7.28 6.84 1yt3A1 PHE 109 HE2 -1.04 -0.03 -0.05 -0.04 7.38 6.22 1yt3A1 PHE 109 HZ -1.73 -0.01 -0.13 -0.04 7.32 5.42 1yt3A1 CYS 110 H 0.04 0.20 -0.52 -0.55 8.50 7.68 1yt3A1 CYS 110 HA 0.09 0.15 0.63 -0.75 4.58 4.70 1yt3A1 CYS 110 HB2 0.06 0.02 0.11 -0.04 2.97 3.12 1yt3A1 CYS 110 HB3 0.05 -0.04 0.09 -0.04 2.97 3.03 1yt3A1 GLY 111 H -0.12 0.33 -0.40 -0.55 8.43 7.68 1yt3A1 GLY 111 HA2 -0.13 -0.04 0.27 -0.51 4.01 3.61 1yt3A1 GLY 111 HA3 -0.10 0.18 0.85 -0.51 4.01 4.43 1yt3A1 ARG 112 H -0.17 0.53 0.06 -0.55 8.46 8.32 1yt3A1 ARG 112 HA -0.40 0.13 0.62 -0.75 4.34 3.94 1yt3A1 ARG 112 HB2 -0.20 -0.07 -0.31 -0.04 1.90 1.27 1yt3A1 ARG 112 HB3 -0.79 -0.05 0.00 -0.04 1.80 0.92 1yt3A1 ARG 112 HG2 -0.43 0.08 -0.15 -0.04 1.67 1.14 1yt3A1 ARG 112 HG3 -0.95 -0.07 -0.06 -0.04 1.67 0.56 1yt3A1 ARG 112 HD2 -2.49 -0.08 -0.03 -0.04 3.22 0.58 1yt3A1 ARG 112 HD3 -0.79 0.06 -0.06 -0.04 3.22 2.38 1yt3A1 PRO 113 HA -0.07 0.07 0.48 -0.51 4.44 4.41 1yt3A1 PRO 113 HB2 0.07 -0.11 0.01 -0.04 2.28 2.22 1yt3A1 PRO 113 HB3 0.00 0.04 0.08 -0.04 2.02 2.09 1yt3A1 PRO 113 HG2 -0.06 0.04 0.06 -0.04 2.03 2.03 1yt3A1 PRO 113 HG3 -0.10 0.12 0.07 -0.04 2.03 2.07 1yt3A1 PRO 113 HD2 -0.50 0.03 0.18 -0.04 3.68 3.35 1yt3A1 PRO 113 HD3 -0.38 0.25 0.22 -0.04 3.65 3.70 1yt3A1 MET 114 H -0.03 0.15 0.16 -0.55 8.47 8.21 1yt3A1 MET 114 HA 0.02 0.17 0.36 -0.75 4.52 4.31 1yt3A1 MET 114 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 1yt3A1 MET 114 HB3 0.00 0.00 0.05 -0.04 2.03 2.05 1yt3A1 MET 114 HG2 -0.07 0.05 0.03 -0.04 2.63 2.60 1yt3A1 MET 114 HG3 -0.08 -0.01 0.03 -0.04 2.56 2.46 1yt3A1 MET 114 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 1yt3A1 SER 115 H 0.08 -0.03 -0.71 -0.55 8.46 7.25 1yt3A1 SER 115 HA 0.09 0.21 0.82 -0.75 4.49 4.86 1yt3A1 SER 115 HB2 0.08 -0.01 -0.03 -0.04 3.95 3.96 1yt3A1 SER 115 HB3 0.08 0.00 0.11 -0.04 3.93 4.08 1yt3A1 TRP 116 H 0.31 0.64 -0.23 -0.55 7.97 8.14 1yt3A1 TRP 116 HA 0.07 -0.06 0.36 -0.75 4.62 4.23 1yt3A1 TRP 116 HB2 0.07 0.20 0.10 -0.04 3.23 3.56 1yt3A1 TRP 116 HB3 0.16 -0.05 0.03 -0.04 3.23 3.33 1yt3A1 TRP 116 HD1 0.04 -0.08 0.06 -0.04 7.22 7.20 1yt3A1 TRP 116 HE1 0.01 0.01 -0.08 -0.04 10.20 10.09 1yt3A1 TRP 116 HE3 0.17 -0.03 -0.07 -0.04 7.59 7.62 1yt3A1 TRP 116 HZ2 -0.03 0.06 -0.10 -0.04 7.44 7.32 1yt3A1 TRP 116 HZ3 0.27 0.02 -0.04 -0.04 7.13 7.34 1yt3A1 TRP 116 HH2 0.07 0.06 -0.02 -0.04 7.19 7.27 1yt3A1 GLY 117 H 0.15 0.07 0.21 -0.55 8.43 8.32 1yt3A1 GLY 117 HA2 0.15 0.13 0.46 -0.51 4.01 4.24 1yt3A1 GLY 117 HA3 0.02 -0.02 0.37 -0.51 4.01 3.87 1yt3A1 PHE 118 H 0.18 0.20 0.17 -0.55 8.34 8.34 1yt3A1 PHE 118 HA -0.71 0.12 0.36 -0.75 4.62 3.63 1yt3A1 PHE 118 HB2 -0.05 0.07 0.14 -0.04 3.15 3.28 1yt3A1 PHE 118 HB3 -0.09 -0.05 0.14 -0.04 3.06 3.02 1yt3A1 PHE 118 HD2 -0.30 -0.05 -0.06 -0.04 7.28 6.82 1yt3A1 PHE 118 HE2 -0.08 0.01 -0.13 -0.04 7.38 7.14 1yt3A1 PHE 118 HZ 0.03 0.00 -0.13 -0.04 7.32 7.18 1yt3A1 ALA 119 H -0.01 0.10 -0.07 -0.55 8.40 7.87 1yt3A1 ALA 119 HA -0.31 0.10 0.37 -0.75 4.34 3.75 1yt3A1 ALA 119 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 1yt3A1 SER 120 H -0.24 0.03 -0.32 -0.55 8.46 7.38 1yt3A1 SER 120 HA -0.13 0.08 0.39 -0.75 4.49 4.08 1yt3A1 SER 120 HB2 -0.48 0.09 0.08 -0.04 3.95 3.60 1yt3A1 SER 120 HB3 0.11 0.06 0.00 -0.04 3.93 4.07 1yt3A1 MET 121 H -0.91 0.49 -0.20 -0.55 8.47 7.31 1yt3A1 MET 121 HA -1.22 0.05 0.40 -0.75 4.52 3.00 1yt3A1 MET 121 HB2 -1.64 0.01 -0.02 -0.04 2.15 0.45 1yt3A1 MET 121 HB3 -0.89 0.08 0.10 -0.04 2.03 1.27 1yt3A1 MET 121 HG2 -0.31 0.01 -0.24 -0.04 2.63 2.05 1yt3A1 MET 121 HG3 -0.22 0.01 -0.01 -0.04 2.56 2.29 1yt3A1 MET 121 HE3 -0.34 -0.01 -0.08 -0.04 2.10 1.63 1yt3A1 VAL 122 H -0.64 0.55 -0.11 -0.55 8.24 7.49 1yt3A1 VAL 122 HA -0.29 0.04 0.41 -0.75 4.13 3.53 1yt3A1 VAL 122 HB -0.52 0.05 0.14 -0.04 2.12 1.74 1yt3A1 VAL 122 HG13 -0.50 0.01 -0.12 -0.04 0.97 0.32 1yt3A1 VAL 122 HG23 -1.03 0.04 -0.07 -0.04 0.95 -0.15 1yt3A1 GLU 123 H -0.26 0.49 -0.15 -0.55 8.60 8.13 1yt3A1 GLU 123 HA -0.13 0.09 0.34 -0.75 4.29 3.84 1yt3A1 GLU 123 HB2 -0.12 -0.01 0.12 -0.04 2.09 2.04 1yt3A1 GLU 123 HB3 -0.09 0.12 0.16 -0.04 1.99 2.13 1yt3A1 GLU 123 HG2 -0.03 -0.06 -0.07 -0.04 2.34 2.14 1yt3A1 GLU 123 HG3 -0.04 0.03 -0.23 -0.04 2.34 2.06 1yt3A1 GLU 124 H -0.08 0.43 -0.21 -0.55 8.60 8.19 1yt3A1 GLU 124 HA -0.03 0.03 0.39 -0.75 4.29 3.91 1yt3A1 GLU 124 HB2 0.20 -0.03 0.10 -0.04 2.09 2.32 1yt3A1 GLU 124 HB3 0.09 0.08 0.18 -0.04 1.99 2.30 1yt3A1 GLU 124 HG2 0.11 -0.05 -0.04 -0.04 2.34 2.32 1yt3A1 GLU 124 HG3 -0.50 0.03 -0.27 -0.04 2.34 1.56 1yt3A1 TYR 125 H 0.09 0.45 -0.06 -0.55 8.29 8.22 1yt3A1 TYR 125 HA 0.01 0.17 0.74 -0.75 4.56 4.72 1yt3A1 TYR 125 HB2 -0.08 0.02 0.10 -0.04 3.06 3.07 1yt3A1 TYR 125 HB3 -0.02 -0.03 -0.00 -0.04 2.98 2.89 1yt3A1 TYR 125 HD2 -0.02 0.15 0.04 -0.04 7.15 7.29 1yt3A1 TYR 125 HE2 0.27 -0.03 -0.05 -0.04 6.85 7.00 1yt3A1 SER 126 H -0.00 0.60 0.07 -0.55 8.46 8.59 1yt3A1 SER 126 HA 0.04 0.23 0.99 -0.75 4.49 5.00 1yt3A1 SER 126 HB2 0.06 -0.02 0.08 -0.04 3.95 4.03 1yt3A1 SER 126 HB3 0.04 -0.03 0.02 -0.04 3.93 3.93 1yt3A1 GLY 127 H -0.04 0.38 -0.01 -0.55 8.43 8.22 1yt3A1 GLY 127 HA2 -0.04 0.14 0.35 -0.51 4.01 3.95 1yt3A1 GLY 127 HA3 -0.02 0.05 0.49 -0.51 4.01 4.03 1yt3A1 VAL 128 H -0.12 0.10 -0.31 -0.55 8.24 7.37 1yt3A1 VAL 128 HA -0.07 0.17 0.75 -0.75 4.13 4.23 1yt3A1 VAL 128 HB -0.41 -0.05 -0.09 -0.04 2.12 1.53 1yt3A1 VAL 128 HG13 -0.23 -0.02 -0.28 -0.04 0.97 0.39 1yt3A1 VAL 128 HG23 0.01 0.05 -0.18 -0.04 0.95 0.80 1yt3A1 THR 129 H -0.07 0.22 0.07 -0.55 8.28 7.95 1yt3A1 THR 129 HA -0.09 0.10 0.75 -0.75 4.39 4.40 1yt3A1 THR 129 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 1yt3A1 THR 129 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.08 1yt3A1 LEU 130 H -0.12 0.14 0.05 -0.55 8.37 7.89 1yt3A1 LEU 130 HA -0.04 0.10 0.37 -0.75 4.35 4.03 1yt3A1 LEU 130 HB2 -0.02 -0.08 -0.00 -0.04 1.64 1.49 1yt3A1 LEU 130 HB3 0.06 0.04 -0.09 -0.04 1.64 1.61 1yt3A1 LEU 130 HG -0.26 0.07 -0.05 -0.04 1.64 1.36 1yt3A1 LEU 130 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1yt3A1 LEU 130 HD23 -0.17 0.02 -0.12 -0.04 0.89 0.58 1yt3A1 ASP 131 H 0.08 0.18 0.13 -0.55 8.40 8.24 1yt3A1 ASP 131 HA 0.05 0.15 0.72 -0.75 4.63 4.79 1yt3A1 ASP 131 HB2 0.05 0.12 0.09 -0.04 2.71 2.93 1yt3A1 ASP 131 HB3 0.10 -0.01 0.15 -0.04 2.70 2.91 1yt3A1 LYS 132 H 0.05 0.26 0.12 -0.55 8.42 8.30 1yt3A1 LYS 132 HA 0.16 0.19 0.74 -0.75 4.32 4.66 1yt3A1 LYS 132 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 1yt3A1 LYS 132 HB3 0.05 -0.01 0.16 -0.04 1.79 1.94 1yt3A1 LYS 132 HG2 0.14 -0.01 -0.12 -0.04 1.46 1.43 1yt3A1 LYS 132 HG3 0.07 0.10 -0.15 -0.04 1.46 1.44 1yt3A1 LYS 132 HD2 0.03 0.05 -0.01 -0.04 1.69 1.72 1yt3A1 LYS 132 HD3 0.06 -0.01 0.00 -0.04 1.68 1.69 1yt3A1 LYS 132 HE2 0.06 -0.10 -0.03 -0.04 2.99 2.88 1yt3A1 LYS 132 HE3 0.02 0.08 -0.04 -0.04 2.99 3.01 1yt3A1 SER 133 H 0.02 0.10 -0.26 -0.55 8.46 7.78 1yt3A1 SER 133 HA -0.04 0.12 0.34 -0.75 4.49 4.16 1yt3A1 SER 133 HB2 -0.01 -0.00 -0.03 -0.04 3.95 3.86 1yt3A1 SER 133 HB3 -0.04 0.05 0.01 -0.04 3.93 3.92 1yt3A1 GLU 134 H -0.13 0.11 -0.45 -0.55 8.60 7.58 1yt3A1 GLU 134 HA -0.23 0.24 0.75 -0.75 4.29 4.30 1yt3A1 GLU 134 HB2 -0.13 0.05 -0.08 -0.04 2.09 1.90 1yt3A1 GLU 134 HB3 -0.24 -0.02 0.01 -0.04 1.99 1.69 1yt3A1 GLU 134 HG2 -0.03 -0.06 -0.26 -0.04 2.34 1.94 1yt3A1 GLU 134 HG3 -0.01 0.02 -0.46 -0.04 2.34 1.84 1yt3A1 SER 135 H -0.31 0.38 -0.30 -0.55 8.46 7.68 1yt3A1 SER 135 HA -0.75 0.05 0.37 -0.75 4.49 3.41 1yt3A1 SER 135 HB2 -0.09 -0.07 0.14 -0.04 3.95 3.89 1yt3A1 SER 135 HB3 -0.09 0.07 0.14 -0.04 3.93 4.01 1yt3A1 ARG 136 H -0.13 0.15 -0.21 -0.55 8.46 7.73 1yt3A1 ARG 136 HA -0.02 0.21 0.85 -0.75 4.34 4.62 1yt3A1 ARG 136 HB2 -0.06 0.00 0.17 -0.04 1.90 1.96 1yt3A1 ARG 136 HB3 -0.04 0.02 0.13 -0.04 1.80 1.87 1yt3A1 ARG 136 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 1yt3A1 ARG 136 HG3 -0.02 -0.07 -0.05 -0.04 1.67 1.48 1yt3A1 ARG 136 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 1yt3A1 ARG 136 HD3 -0.01 0.02 0.03 -0.04 3.22 3.21 1yt3A1 THR 137 H -0.28 0.36 -0.18 -0.55 8.28 7.63 1yt3A1 THR 137 HA -0.26 0.21 0.88 -0.75 4.39 4.46 1yt3A1 THR 137 HB -0.50 -0.10 0.05 -0.04 4.32 3.72 1yt3A1 THR 137 HG23 -0.31 -0.03 -0.22 -0.04 1.22 0.61 1yt3A1 ASP 138 H -0.32 0.16 0.09 -0.55 8.40 7.78 1yt3A1 ASP 138 HA -0.14 0.12 0.63 -0.75 4.63 4.49 1yt3A1 ASP 138 HB2 -0.11 0.07 0.11 -0.04 2.71 2.73 1yt3A1 ASP 138 HB3 -0.15 0.01 0.23 -0.04 2.70 2.76 1yt3A1 TRP 139 H -0.00 0.31 0.12 -0.55 7.97 7.85 1yt3A1 TRP 139 HA -0.01 0.10 0.35 -0.75 4.62 4.31 1yt3A1 TRP 139 HB2 -0.01 -0.02 -0.11 -0.04 3.23 3.04 1yt3A1 TRP 139 HB3 0.00 0.00 -0.03 -0.04 3.23 3.17 1yt3A1 TRP 139 HD1 -0.10 0.09 0.01 -0.04 7.22 7.18 1yt3A1 TRP 139 HE1 -0.13 0.22 0.14 -0.04 10.20 10.39 1yt3A1 TRP 139 HE3 -0.00 0.05 -0.08 -0.04 7.59 7.52 1yt3A1 TRP 139 HZ2 -0.14 0.09 -0.01 -0.04 7.44 7.33 1yt3A1 TRP 139 HZ3 0.01 -0.04 -0.20 -0.04 7.13 6.86 1yt3A1 TRP 139 HH2 0.20 0.05 -0.01 -0.04 7.19 7.39 1yt3A1 LEU 140 H 0.07 -0.06 -0.52 -0.55 8.37 7.31 1yt3A1 LEU 140 HA 0.12 0.27 0.82 -0.75 4.35 4.81 1yt3A1 LEU 140 HB2 0.06 -0.09 -0.03 -0.04 1.64 1.54 1yt3A1 LEU 140 HB3 0.06 0.04 0.03 -0.04 1.64 1.72 1yt3A1 LEU 140 HG 0.08 0.00 -0.08 -0.04 1.64 1.60 1yt3A1 LEU 140 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1yt3A1 LEU 140 HD23 0.17 0.01 -0.40 -0.04 0.89 0.62 1yt3A1 ALA 141 H -0.01 0.23 -0.18 -0.55 8.40 7.89 1yt3A1 ALA 141 HA -0.00 0.06 0.47 -0.75 4.34 4.12 1yt3A1 ALA 141 HB3 -0.06 0.00 0.05 -0.04 1.41 1.36 1yt3A1 ARG 142 H 0.00 0.22 0.14 -0.55 8.46 8.26 1yt3A1 ARG 142 HA 0.02 -0.03 0.54 -0.75 4.34 4.12 1yt3A1 ARG 142 HB2 0.02 0.01 0.02 -0.04 1.90 1.90 1yt3A1 ARG 142 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 1yt3A1 ARG 142 HG2 0.04 0.14 -0.76 -0.04 1.67 1.05 1yt3A1 ARG 142 HG3 0.04 -0.01 -0.11 -0.04 1.67 1.55 1yt3A1 ARG 142 HD2 0.05 -0.08 0.01 -0.04 3.22 3.16 1yt3A1 ARG 142 HD3 0.06 0.00 0.05 -0.04 3.22 3.29 1yt3A1 PRO 143 HA 0.03 0.05 0.37 -0.51 4.44 4.38 1yt3A1 PRO 143 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 1yt3A1 PRO 143 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1yt3A1 PRO 143 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 1yt3A1 PRO 143 HG3 0.02 0.03 0.02 -0.04 2.03 2.05 1yt3A1 PRO 143 HD2 0.00 0.04 0.28 -0.04 3.68 3.96 1yt3A1 PRO 143 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 1yt3A1 LEU 144 H 0.04 0.09 0.12 -0.55 8.37 8.08 1yt3A1 LEU 144 HA -0.02 0.10 0.43 -0.75 4.35 4.10 1yt3A1 LEU 144 HB2 0.07 -0.05 0.05 -0.04 1.64 1.67 1yt3A1 LEU 144 HB3 0.06 -0.07 -0.01 -0.04 1.64 1.57 1yt3A1 LEU 144 HG 0.10 0.06 0.06 -0.04 1.64 1.82 1yt3A1 LEU 144 HD13 0.25 0.01 -0.05 -0.04 0.93 1.10 1yt3A1 LEU 144 HD23 0.06 0.02 -0.04 -0.04 0.89 0.90 1yt3A1 THR 145 H -0.06 0.07 0.12 -0.55 8.28 7.86 1yt3A1 THR 145 HA -0.00 0.23 0.46 -0.75 4.39 4.32 1yt3A1 THR 145 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 1yt3A1 THR 145 HG23 -0.06 0.06 0.04 -0.04 1.22 1.22 1yt3A1 GLU 146 H 0.02 0.21 0.15 -0.55 8.60 8.44 1yt3A1 GLU 146 HA 0.12 0.14 0.41 -0.75 4.29 4.20 1yt3A1 GLU 146 HB2 0.04 -0.04 0.14 -0.04 2.09 2.19 1yt3A1 GLU 146 HB3 0.08 0.06 0.00 -0.04 1.99 2.09 1yt3A1 GLU 146 HG2 0.10 0.04 0.04 -0.04 2.34 2.49 1yt3A1 GLU 146 HG3 0.05 0.00 0.08 -0.04 2.34 2.43 1yt3A1 ARG 147 H 0.01 0.10 -0.13 -0.55 8.46 7.89 1yt3A1 ARG 147 HA 0.04 0.12 0.36 -0.75 4.34 4.11 1yt3A1 ARG 147 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.83 1yt3A1 ARG 147 HB3 -0.00 0.03 -0.10 -0.04 1.80 1.69 1yt3A1 ARG 147 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 1yt3A1 ARG 147 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1yt3A1 ARG 147 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1yt3A1 ARG 147 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 1yt3A1 GLN 148 H -0.02 0.04 -0.40 -0.55 8.47 7.55 1yt3A1 GLN 148 HA 0.02 0.07 0.37 -0.75 4.36 4.07 1yt3A1 GLN 148 HB2 -0.06 0.07 0.08 -0.04 2.15 2.20 1yt3A1 GLN 148 HB3 -0.09 0.07 -0.10 -0.04 2.02 1.86 1yt3A1 GLN 148 HG2 -0.60 0.08 -0.02 -0.04 2.40 1.82 1yt3A1 GLN 148 HG3 -0.23 -0.08 -0.00 -0.04 2.39 2.04 1yt3A1 GLN 148 HE21 -0.50 0.27 -0.16 -0.04 6.97 6.55 1yt3A1 GLN 148 HE22 -1.10 -0.03 -0.22 -0.04 7.69 6.30 1yt3A1 CYS 149 H 0.03 0.54 -0.21 -0.55 8.50 8.30 1yt3A1 CYS 149 HA -0.04 0.02 0.31 -0.75 4.58 4.12 1yt3A1 CYS 149 HB2 -0.09 0.11 0.10 -0.04 2.97 3.04 1yt3A1 CYS 149 HB3 -0.93 -0.02 -0.07 -0.04 2.97 1.90 1yt3A1 GLU 150 H 0.01 0.55 -0.23 -0.55 8.60 8.38 1yt3A1 GLU 150 HA -0.07 0.05 0.36 -0.75 4.29 3.88 1yt3A1 GLU 150 HB2 0.07 0.05 0.10 -0.04 2.09 2.26 1yt3A1 GLU 150 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 1yt3A1 GLU 150 HG2 0.17 0.03 -0.00 -0.04 2.34 2.50 1yt3A1 GLU 150 HG3 0.13 0.29 0.04 -0.04 2.34 2.76 1yt3A1 TYR 151 H 0.21 0.48 -0.23 -0.55 8.29 8.20 1yt3A1 TYR 151 HA 0.07 0.00 0.40 -0.75 4.56 4.29 1yt3A1 TYR 151 HB2 0.10 -0.07 0.05 -0.04 3.06 3.10 1yt3A1 TYR 151 HB3 0.24 0.17 0.13 -0.04 2.98 3.48 1yt3A1 TYR 151 HD2 0.26 0.11 -0.10 -0.04 7.15 7.38 1yt3A1 TYR 151 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.81 1yt3A1 ALA 152 H 0.26 0.59 -0.14 -0.55 8.40 8.56 1yt3A1 ALA 152 HA -0.25 0.01 0.31 -0.75 4.34 3.65 1yt3A1 ALA 152 HB3 -0.10 0.02 -0.02 -0.04 1.41 1.26 1yt3A1 ALA 153 H -0.15 0.62 -0.27 -0.55 8.40 8.06 1yt3A1 ALA 153 HA -0.11 0.02 0.32 -0.75 4.34 3.82 1yt3A1 ALA 153 HB3 -0.19 0.02 -0.03 -0.04 1.41 1.17 1yt3A1 ALA 154 H -0.09 0.62 -0.20 -0.55 8.40 8.19 1yt3A1 ALA 154 HA 0.05 -0.03 0.38 -0.75 4.34 4.00 1yt3A1 ALA 154 HB3 0.15 0.04 0.08 -0.04 1.41 1.64 1yt3A1 ASP 155 H -0.18 0.41 -0.49 -0.55 8.40 7.59 1yt3A1 ASP 155 HA -0.23 -0.02 0.35 -0.75 4.63 3.98 1yt3A1 ASP 155 HB2 -0.32 0.26 0.05 -0.04 2.71 2.65 1yt3A1 ASP 155 HB3 -0.45 -0.05 0.02 -0.04 2.70 2.18 1yt3A1 VAL 156 H -0.01 0.39 -0.42 -0.55 8.24 7.64 1yt3A1 VAL 156 HA 0.07 0.18 0.89 -0.75 4.13 4.52 1yt3A1 VAL 156 HB 0.18 -0.02 -0.16 -0.04 2.12 2.08 1yt3A1 VAL 156 HG13 0.02 0.03 -0.52 -0.04 0.97 0.46 1yt3A1 VAL 156 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 1yt3A1 TRP 157 H 0.08 0.52 0.07 -0.55 7.97 8.08 1yt3A1 TRP 157 HA -0.86 0.03 0.36 -0.75 4.62 3.40 1yt3A1 TRP 157 HB2 -0.52 0.03 -0.01 -0.04 3.23 2.69 1yt3A1 TRP 157 HB3 -0.42 -0.05 0.13 -0.04 3.23 2.85 1yt3A1 TRP 157 HD1 -2.18 -0.04 -0.13 -0.04 7.22 4.82 1yt3A1 TRP 157 HE1 -0.43 0.01 -0.07 -0.04 10.20 9.66 1yt3A1 TRP 157 HE3 -1.04 -0.04 -0.07 -0.04 7.59 6.40 1yt3A1 TRP 157 HZ2 -0.09 0.02 -0.02 -0.04 7.44 7.30 1yt3A1 TRP 157 HZ3 -0.10 0.03 -0.05 -0.04 7.13 6.97 1yt3A1 TRP 157 HH2 -0.04 0.02 0.00 -0.04 7.19 7.14 1yt3A1 TYR 158 H 0.25 0.43 -0.07 -0.55 8.29 8.35 1yt3A1 TYR 158 HA -0.11 0.14 0.46 -0.75 4.56 4.30 1yt3A1 TYR 158 HB2 0.13 0.07 -0.01 -0.04 3.06 3.21 1yt3A1 TYR 158 HB3 -0.06 -0.03 0.01 -0.04 2.98 2.86 1yt3A1 TYR 158 HD2 0.11 0.09 0.01 -0.04 7.15 7.32 1yt3A1 TYR 158 HE2 0.15 0.01 -0.05 -0.04 6.85 6.92 1yt3A1 LEU 159 H 0.24 0.12 -0.70 -0.55 8.37 7.48 1yt3A1 LEU 159 HA 0.14 0.01 0.38 -0.75 4.35 4.12 1yt3A1 LEU 159 HB2 0.28 0.12 0.04 -0.04 1.64 2.03 1yt3A1 LEU 159 HB3 0.14 0.11 0.09 -0.04 1.64 1.93 1yt3A1 LEU 159 HG 0.06 0.01 -0.27 -0.04 1.64 1.40 1yt3A1 LEU 159 HD13 0.17 -0.04 -0.06 -0.04 0.93 0.96 1yt3A1 LEU 159 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 1yt3A1 LEU 160 H 0.11 0.46 -0.15 -0.55 8.37 8.24 1yt3A1 LEU 160 HA -0.11 -0.02 0.23 -0.75 4.35 3.69 1yt3A1 LEU 160 HB2 0.10 0.02 0.07 -0.04 1.64 1.79 1yt3A1 LEU 160 HB3 0.00 0.11 0.04 -0.04 1.64 1.75 1yt3A1 LEU 160 HG -0.15 -0.02 -0.24 -0.04 1.64 1.18 1yt3A1 LEU 160 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.65 1yt3A1 LEU 160 HD23 -0.44 0.01 -0.26 -0.04 0.89 0.16 1yt3A1 PRO 161 HA -0.12 0.06 0.44 -0.51 4.44 4.30 1yt3A1 PRO 161 HB2 -0.07 0.05 -0.02 -0.04 2.28 2.20 1yt3A1 PRO 161 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 1yt3A1 PRO 161 HG2 -0.19 0.05 0.04 -0.04 2.03 1.89 1yt3A1 PRO 161 HG3 -0.17 0.02 0.03 -0.04 2.03 1.87 1yt3A1 PRO 161 HD2 -0.08 0.23 -0.32 -0.04 3.68 3.47 1yt3A1 PRO 161 HD3 -0.09 0.18 0.06 -0.04 3.65 3.75 1yt3A1 ILE 162 H -0.12 0.37 -0.33 -0.55 8.25 7.62 1yt3A1 ILE 162 HA -0.32 0.02 0.42 -0.75 4.18 3.55 1yt3A1 ILE 162 HB -0.16 0.16 0.11 -0.04 1.89 1.95 1yt3A1 ILE 162 HG12 -0.26 -0.04 -0.01 -0.04 1.49 1.13 1yt3A1 ILE 162 HG13 -0.11 0.11 0.03 -0.04 1.21 1.20 1yt3A1 ILE 162 HG23 -0.52 -0.04 -0.10 -0.04 0.93 0.23 1yt3A1 ILE 162 HD13 -0.19 -0.03 -0.12 -0.04 0.88 0.50 1yt3A1 THR 163 H -0.25 0.54 -0.20 -0.55 8.28 7.82 1yt3A1 THR 163 HA -0.33 -0.07 0.35 -0.75 4.39 3.58 1yt3A1 THR 163 HB -2.08 -0.04 -0.03 -0.04 4.32 2.12 1yt3A1 THR 163 HG23 -0.42 0.06 -0.09 -0.04 1.22 0.72 1yt3A1 ALA 164 H -0.23 0.41 -0.24 -0.55 8.40 7.79 1yt3A1 ALA 164 HA -0.10 0.03 0.39 -0.75 4.34 3.91 1yt3A1 ALA 164 HB3 -0.09 0.05 0.09 -0.04 1.41 1.42 1yt3A1 LYS 165 H -0.14 0.38 -0.14 -0.55 8.42 7.96 1yt3A1 LYS 165 HA -0.01 0.04 0.46 -0.75 4.32 4.06 1yt3A1 LYS 165 HB2 -0.27 0.05 0.19 -0.04 1.87 1.80 1yt3A1 LYS 165 HB3 0.06 -0.03 0.02 -0.04 1.79 1.81 1yt3A1 LYS 165 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 1yt3A1 LYS 165 HG3 -0.06 0.16 0.07 -0.04 1.46 1.60 1yt3A1 LYS 165 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 1yt3A1 LYS 165 HD3 0.30 -0.00 0.01 -0.04 1.68 1.94 1yt3A1 LYS 165 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.97 1yt3A1 LYS 165 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1yt3A1 LEU 166 H -0.17 0.73 -0.02 -0.55 8.37 8.37 1yt3A1 LEU 166 HA 0.06 0.03 0.46 -0.75 4.35 4.15 1yt3A1 LEU 166 HB2 -0.06 0.14 0.11 -0.04 1.64 1.79 1yt3A1 LEU 166 HB3 0.06 -0.10 -0.05 -0.04 1.64 1.52 1yt3A1 LEU 166 HG -0.20 0.04 0.00 -0.04 1.64 1.44 1yt3A1 LEU 166 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1yt3A1 LEU 166 HD23 0.24 -0.01 -0.07 -0.04 0.89 1.01 1yt3A1 MET 167 H -0.03 0.57 -0.26 -0.55 8.47 8.21 1yt3A1 MET 167 HA 0.07 -0.03 0.45 -0.75 4.52 4.25 1yt3A1 MET 167 HB2 0.02 0.15 0.14 -0.04 2.15 2.42 1yt3A1 MET 167 HB3 0.06 -0.04 -0.00 -0.04 2.03 2.01 1yt3A1 MET 167 HG2 0.12 0.13 0.04 -0.04 2.63 2.88 1yt3A1 MET 167 HG3 0.27 0.01 -0.04 -0.04 2.56 2.75 1yt3A1 MET 167 HE3 0.10 0.01 -0.03 -0.04 2.10 2.13 1yt3A1 VAL 168 H 0.01 0.45 -0.23 -0.55 8.24 7.92 1yt3A1 VAL 168 HA 0.02 0.02 0.49 -0.75 4.13 3.91 1yt3A1 VAL 168 HB 0.02 0.15 0.21 -0.04 2.12 2.47 1yt3A1 VAL 168 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.85 1yt3A1 VAL 168 HG23 0.01 0.03 0.06 -0.04 0.95 1.00 1yt3A1 GLU 169 H 0.06 0.56 -0.01 -0.55 8.60 8.67 1yt3A1 GLU 169 HA 0.07 0.04 0.37 -0.75 4.29 4.01 1yt3A1 GLU 169 HB2 0.11 -0.00 0.15 -0.04 2.09 2.31 1yt3A1 GLU 169 HB3 0.11 0.01 -0.04 -0.04 1.99 2.02 1yt3A1 GLU 169 HG2 0.10 -0.01 0.03 -0.04 2.34 2.42 1yt3A1 GLU 169 HG3 0.12 0.11 0.05 -0.04 2.34 2.58 1yt3A1 THR 170 H 0.07 0.65 -0.19 -0.55 8.28 8.26 1yt3A1 THR 170 HA 0.13 0.08 0.36 -0.75 4.39 4.21 1yt3A1 THR 170 HB 0.05 0.06 0.08 -0.04 4.32 4.47 1yt3A1 THR 170 HG23 0.03 -0.05 -0.19 -0.04 1.22 0.97 1yt3A1 GLU 171 H 0.04 0.56 -0.17 -0.55 8.60 8.48 1yt3A1 GLU 171 HA 0.00 -0.13 0.48 -0.75 4.29 3.88 1yt3A1 GLU 171 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 1yt3A1 GLU 171 HB3 0.01 0.10 0.17 -0.04 1.99 2.24 1yt3A1 GLU 171 HG2 -0.01 0.02 -0.11 -0.04 2.34 2.20 1yt3A1 GLU 171 HG3 -0.01 -0.09 0.08 -0.04 2.34 2.28 1yt3A1 ALA 172 H 0.03 0.65 -0.11 -0.55 8.40 8.42 1yt3A1 ALA 172 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1yt3A1 ALA 172 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1yt3A1 SER 173 H 0.06 0.25 -0.54 -0.55 8.46 7.68 1yt3A1 SER 173 HA 0.03 0.13 0.70 -0.75 4.49 4.60 1yt3A1 SER 173 HB2 0.28 0.04 0.17 -0.04 3.95 4.39 1yt3A1 SER 173 HB3 0.15 0.06 0.11 -0.04 3.93 4.21 1yt3A1 GLY 174 H -0.04 0.46 -0.19 -0.55 8.43 8.12 1yt3A1 GLY 174 HA2 -0.14 0.01 0.38 -0.51 4.01 3.75 1yt3A1 GLY 174 HA3 -0.30 0.13 0.59 -0.51 4.01 3.92 1yt3A1 TRP 175 H 0.09 0.30 -0.16 -0.55 7.97 7.65 1yt3A1 TRP 175 HA -0.11 0.19 0.91 -0.75 4.62 4.86 1yt3A1 TRP 175 HB2 -0.00 0.09 0.03 -0.04 3.23 3.31 1yt3A1 TRP 175 HB3 -0.14 -0.18 0.16 -0.04 3.23 3.03 1yt3A1 TRP 175 HD1 0.06 0.02 0.02 -0.04 7.22 7.27 1yt3A1 TRP 175 HE1 0.06 0.15 0.07 -0.04 10.20 10.45 1yt3A1 TRP 175 HE3 -0.07 -0.21 0.07 -0.04 7.59 7.34 1yt3A1 TRP 175 HZ2 0.15 0.40 0.01 -0.04 7.44 7.96 1yt3A1 TRP 175 HZ3 0.16 -0.07 -0.01 -0.04 7.13 7.17 1yt3A1 TRP 175 HH2 0.03 -0.04 -0.02 -0.04 7.19 7.13 1yt3A1 LEU 176 H -0.01 0.22 -0.17 -0.55 8.37 7.87 1yt3A1 LEU 176 HA -0.10 0.01 0.30 -0.75 4.35 3.81 1yt3A1 LEU 176 HB2 -0.01 0.03 -0.08 -0.04 1.64 1.53 1yt3A1 LEU 176 HB3 -0.04 0.08 0.04 -0.04 1.64 1.67 1yt3A1 LEU 176 HG -0.05 -0.04 -0.16 -0.04 1.64 1.36 1yt3A1 LEU 176 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1yt3A1 LEU 176 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 1yt3A1 PRO 177 HA -0.06 0.07 0.44 -0.51 4.44 4.38 1yt3A1 PRO 177 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 1yt3A1 PRO 177 HB3 -0.02 0.03 0.06 -0.04 2.02 2.06 1yt3A1 PRO 177 HG2 -0.05 0.12 0.05 -0.04 2.03 2.11 1yt3A1 PRO 177 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 1yt3A1 PRO 177 HD2 -0.06 0.26 -0.11 -0.04 3.68 3.72 1yt3A1 PRO 177 HD3 -0.05 0.07 0.04 -0.04 3.65 3.66 1yt3A1 ALA 178 H -0.10 0.26 -0.26 -0.55 8.40 7.76 1yt3A1 ALA 178 HA -0.16 -0.04 0.45 -0.75 4.34 3.83 1yt3A1 ALA 178 HB3 -0.38 0.06 0.08 -0.04 1.41 1.14 1yt3A1 ALA 179 H -0.75 0.67 -0.05 -0.55 8.40 7.73 1yt3A1 ALA 179 HA -1.23 0.00 0.41 -0.75 4.34 2.77 1yt3A1 ALA 179 HB3 -0.49 0.02 0.04 -0.04 1.41 0.93 1yt3A1 LEU 180 H -0.23 0.67 -0.12 -0.55 8.37 8.13 1yt3A1 LEU 180 HA -0.09 -0.00 0.54 -0.75 4.35 4.05 1yt3A1 LEU 180 HB2 -0.08 0.11 0.14 -0.04 1.64 1.77 1yt3A1 LEU 180 HB3 -0.06 -0.02 0.07 -0.04 1.64 1.59 1yt3A1 LEU 180 HG -0.09 0.24 0.08 -0.04 1.64 1.82 1yt3A1 LEU 180 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.80 1yt3A1 LEU 180 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.71 1yt3A1 ASP 181 H -0.12 0.53 -0.12 -0.55 8.40 8.14 1yt3A1 ASP 181 HA 0.04 0.06 0.53 -0.75 4.63 4.50 1yt3A1 ASP 181 HB2 0.08 0.11 0.17 -0.04 2.71 3.03 1yt3A1 ASP 181 HB3 0.18 0.10 0.23 -0.04 2.70 3.17 1yt3A1 GLU 182 H -0.13 0.60 -0.13 -0.55 8.60 8.39 1yt3A1 GLU 182 HA 0.30 -0.01 0.46 -0.75 4.29 4.29 1yt3A1 GLU 182 HB2 0.11 0.07 0.13 -0.04 2.09 2.37 1yt3A1 GLU 182 HB3 0.03 0.13 0.18 -0.04 1.99 2.29 1yt3A1 GLU 182 HG2 0.29 0.01 0.01 -0.04 2.34 2.60 1yt3A1 GLU 182 HG3 0.18 -0.08 -0.10 -0.04 2.34 2.29 1yt3A1 CYS 183 H -0.02 0.51 -0.14 -0.55 8.50 8.31 1yt3A1 CYS 183 HA 0.04 -0.09 0.50 -0.75 4.58 4.27 1yt3A1 CYS 183 HB2 -0.02 0.20 0.29 -0.04 2.97 3.39 1yt3A1 CYS 183 HB3 -0.00 0.12 0.15 -0.04 2.97 3.19 1yt3A1 ARG 184 H 0.02 0.52 -0.17 -0.55 8.46 8.27 1yt3A1 ARG 184 HA 0.01 0.04 0.43 -0.75 4.34 4.07 1yt3A1 ARG 184 HB2 0.01 0.06 0.18 -0.04 1.90 2.10 1yt3A1 ARG 184 HB3 0.04 0.12 0.23 -0.04 1.80 2.14 1yt3A1 ARG 184 HG2 0.02 -0.07 -0.14 -0.04 1.67 1.44 1yt3A1 ARG 184 HG3 0.01 0.02 0.06 -0.04 1.67 1.71 1yt3A1 ARG 184 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 1yt3A1 ARG 184 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 1yt3A1 LEU 185 H 0.08 0.54 -0.13 -0.55 8.37 8.31 1yt3A1 LEU 185 HA 0.04 0.01 0.42 -0.75 4.35 4.07 1yt3A1 LEU 185 HB2 0.10 0.01 0.13 -0.04 1.64 1.84 1yt3A1 LEU 185 HB3 0.12 0.13 0.22 -0.04 1.64 2.08 1yt3A1 LEU 185 HG 0.05 -0.02 -0.20 -0.04 1.64 1.42 1yt3A1 LEU 185 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1yt3A1 LEU 185 HD23 0.06 -0.01 0.01 -0.04 0.89 0.90 1yt3A1 MET 186 H 0.06 0.54 -0.09 -0.55 8.47 8.43 1yt3A1 MET 186 HA 0.03 -0.01 0.40 -0.75 4.52 4.18 1yt3A1 MET 186 HB2 0.05 -0.01 0.13 -0.04 2.15 2.28 1yt3A1 MET 186 HB3 0.03 0.13 0.12 -0.04 2.03 2.27 1yt3A1 MET 186 HG2 0.01 0.04 -0.17 -0.04 2.63 2.48 1yt3A1 MET 186 HG3 0.02 -0.02 0.05 -0.04 2.56 2.56 1yt3A1 MET 186 HE3 0.02 0.00 0.00 -0.04 2.10 2.09 1yt3A1 GLN 187 H 0.03 0.48 -0.23 -0.55 8.47 8.20 1yt3A1 GLN 187 HA 0.02 -0.02 0.44 -0.75 4.36 4.04 1yt3A1 GLN 187 HB2 0.02 0.13 0.21 -0.04 2.15 2.47 1yt3A1 GLN 187 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 1yt3A1 GLN 187 HG2 0.03 -0.04 -0.00 -0.04 2.40 2.35 1yt3A1 GLN 187 HG3 0.03 -0.09 0.02 -0.04 2.39 2.31 1yt3A1 GLN 187 HE21 -0.01 0.40 0.04 -0.04 6.97 7.35 1yt3A1 GLN 187 HE22 0.01 -0.19 -0.08 -0.04 7.69 7.40 1yt3A1 MET 188 H 0.02 0.63 -0.04 -0.55 8.47 8.53 1yt3A1 MET 188 HA 0.01 0.04 0.39 -0.75 4.52 4.20 1yt3A1 MET 188 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 1yt3A1 MET 188 HB3 0.01 -0.06 0.01 -0.04 2.03 1.95 1yt3A1 MET 188 HG2 0.01 0.28 0.05 -0.04 2.63 2.93 1yt3A1 MET 188 HG3 0.01 -0.08 -0.02 -0.04 2.56 2.43 1yt3A1 MET 188 HE3 0.01 0.00 -0.11 -0.04 2.10 1.96 1yt3A1 ARG 189 H 0.01 0.54 -0.16 -0.55 8.46 8.30 1yt3A1 ARG 189 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 1yt3A1 ARG 189 HB2 0.01 0.10 0.16 -0.04 1.90 2.12 1yt3A1 ARG 189 HB3 -0.00 -0.06 -0.00 -0.04 1.80 1.70 1yt3A1 ARG 189 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 1yt3A1 ARG 189 HG3 0.01 0.22 0.05 -0.04 1.67 1.90 1yt3A1 ARG 189 HD2 -0.00 -0.07 -0.04 -0.04 3.22 3.07 1yt3A1 ARG 189 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1yt3A1 ARG 190 H 0.00 0.47 -0.16 -0.55 8.46 8.23 1yt3A1 ARG 190 HA -0.01 0.00 0.42 -0.75 4.34 3.99 1yt3A1 ARG 190 HB2 0.01 0.12 0.13 -0.04 1.90 2.11 1yt3A1 ARG 190 HB3 -0.01 -0.02 -0.08 -0.04 1.80 1.65 1yt3A1 ARG 190 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.67 1yt3A1 ARG 190 HG3 -0.02 -0.08 0.02 -0.04 1.67 1.55 1yt3A1 ARG 190 HD2 -0.05 0.00 0.01 -0.04 3.22 3.15 1yt3A1 ARG 190 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 1yt3A1 GLN 191 H 0.01 0.31 -0.43 -0.55 8.47 7.81 1yt3A1 GLN 191 HA 0.01 0.04 0.42 -0.75 4.36 4.08 1yt3A1 GLN 191 HB2 0.01 0.10 0.06 -0.04 2.15 2.28 1yt3A1 GLN 191 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 1yt3A1 GLN 191 HG2 0.02 -0.08 -0.04 -0.04 2.40 2.25 1yt3A1 GLN 191 HG3 0.01 0.50 0.06 -0.04 2.39 2.92 1yt3A1 GLN 191 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1yt3A1 GLN 191 HE22 0.02 -0.08 -0.02 -0.04 7.69 7.56 1yt3A1 GLU 192 H 0.00 0.30 -0.35 -0.55 8.60 8.00 1yt3A1 GLU 192 HA 0.00 -0.05 0.40 -0.75 4.29 3.89 1yt3A1 GLU 192 HB2 -0.01 0.07 0.07 -0.04 2.09 2.17 1yt3A1 GLU 192 HB3 -0.00 -0.09 -0.02 -0.04 1.99 1.84 1yt3A1 GLU 192 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 1yt3A1 GLU 192 HG3 -0.00 0.25 0.20 -0.04 2.34 2.75 1yt3A1 VAL 193 H 0.01 0.12 0.17 -0.55 8.24 7.99 1yt3A1 VAL 193 HA 0.02 0.18 0.86 -0.75 4.13 4.44 1yt3A1 VAL 193 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 1yt3A1 VAL 193 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 1yt3A1 VAL 193 HG23 0.03 0.07 -0.08 -0.04 0.95 0.93 1yt3A1 VAL 194 H 0.02 0.18 0.06 -0.55 8.24 7.95 1yt3A1 VAL 194 HA -0.01 0.07 0.56 -0.75 4.13 3.99 1yt3A1 VAL 194 HB 0.01 -0.01 0.08 -0.04 2.12 2.15 1yt3A1 VAL 194 HG13 -0.02 0.01 -0.30 -0.04 0.97 0.61 1yt3A1 VAL 194 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.83 1yt3A1 ALA 195 H 0.00 0.14 0.15 -0.55 8.40 8.15 1yt3A1 ALA 195 HA 0.02 0.19 0.51 -0.75 4.34 4.31 1yt3A1 ALA 195 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1yt3A1 PRO 196 HA 0.03 0.08 0.43 -0.51 4.44 4.47 1yt3A1 PRO 196 HB2 0.04 0.00 0.09 -0.04 2.28 2.38 1yt3A1 PRO 196 HB3 0.02 0.16 0.18 -0.04 2.02 2.33 1yt3A1 PRO 196 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1yt3A1 PRO 196 HG3 -0.02 0.08 0.08 -0.04 2.03 2.12 1yt3A1 PRO 196 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1yt3A1 PRO 196 HD3 0.01 0.24 0.26 -0.04 3.65 4.12 1yt3A1 GLU 197 H 0.07 0.13 -0.24 -0.55 8.60 8.02 1yt3A1 GLU 197 HA 0.17 0.12 0.39 -0.75 4.29 4.22 1yt3A1 GLU 197 HB2 0.15 0.06 0.08 -0.04 2.09 2.34 1yt3A1 GLU 197 HB3 0.09 0.00 0.07 -0.04 1.99 2.11 1yt3A1 GLU 197 HG2 0.08 -0.13 -0.08 -0.04 2.34 2.16 1yt3A1 GLU 197 HG3 0.12 0.05 -0.26 -0.04 2.34 2.21 1yt3A1 ASP 198 H 0.07 0.52 -0.51 -0.55 8.40 7.93 1yt3A1 ASP 198 HA -0.08 0.21 0.88 -0.75 4.63 4.88 1yt3A1 ASP 198 HB2 -0.04 0.04 0.04 -0.04 2.71 2.71 1yt3A1 ASP 198 HB3 -0.17 -0.02 0.12 -0.04 2.70 2.58 1yt3A1 ALA 199 H 0.08 0.48 -0.18 -0.55 8.40 8.23 1yt3A1 ALA 199 HA -0.04 0.04 0.31 -0.75 4.34 3.90 1yt3A1 ALA 199 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.40 1yt3A1 TRP 200 H 0.31 0.21 -0.33 -0.55 7.97 7.62 1yt3A1 TRP 200 HA 0.07 0.01 0.31 -0.75 4.62 4.25 1yt3A1 TRP 200 HB2 0.07 -0.01 -0.10 -0.04 3.23 3.15 1yt3A1 TRP 200 HB3 0.06 0.06 -0.11 -0.04 3.23 3.20 1yt3A1 TRP 200 HD1 0.04 0.05 -0.07 -0.04 7.22 7.20 1yt3A1 TRP 200 HE1 0.03 0.16 0.14 -0.04 10.20 10.49 1yt3A1 TRP 200 HE3 0.08 -0.08 -0.31 -0.04 7.59 7.24 1yt3A1 TRP 200 HZ2 0.04 0.01 -0.00 -0.04 7.44 7.45 1yt3A1 TRP 200 HZ3 0.08 -0.03 -0.11 -0.04 7.13 7.03 1yt3A1 TRP 200 HH2 0.05 0.07 -0.04 -0.04 7.19 7.22 1yt3A1 ARG 201 H -1.13 0.34 -0.41 -0.55 8.46 6.71 1yt3A1 ARG 201 HA -0.77 0.05 0.32 -0.75 4.34 3.18 1yt3A1 ARG 201 HB2 -0.55 0.15 0.05 -0.04 1.90 1.50 1yt3A1 ARG 201 HB3 -0.50 -0.02 0.04 -0.04 1.80 1.27 1yt3A1 ARG 201 HG2 -1.95 0.00 0.02 -0.04 1.67 -0.30 1yt3A1 ARG 201 HG3 -2.21 -0.06 0.06 -0.04 1.67 -0.58 1yt3A1 ARG 201 HD2 -0.38 0.00 0.05 -0.04 3.22 2.86 1yt3A1 ARG 201 HD3 -0.34 0.02 0.03 -0.04 3.22 2.88 1yt3A1 ASP 202 H -0.15 0.41 -0.46 -0.55 8.40 7.66 1yt3A1 ASP 202 HA -0.06 0.14 0.64 -0.75 4.63 4.60 1yt3A1 ASP 202 HB2 -0.04 0.13 0.05 -0.04 2.71 2.81 1yt3A1 ASP 202 HB3 -0.03 -0.09 0.11 -0.04 2.70 2.64 1yt3A1 ILE 203 H 0.06 0.54 -0.27 -0.55 8.25 8.03 1yt3A1 ILE 203 HA 0.04 0.01 0.65 -0.75 4.18 4.13 1yt3A1 ILE 203 HB 0.22 0.17 0.21 -0.04 1.89 2.46 1yt3A1 ILE 203 HG12 0.09 -0.05 -0.02 -0.04 1.49 1.47 1yt3A1 ILE 203 HG13 0.11 0.11 -0.01 -0.04 1.21 1.38 1yt3A1 ILE 203 HG23 0.14 -0.08 -0.07 -0.04 0.93 0.89 1yt3A1 ILE 203 HD13 0.20 -0.01 -0.03 -0.04 0.88 1.01 1yt3A1 THR 204 H 0.02 0.20 0.14 -0.55 8.28 8.08 1yt3A1 THR 204 HA 0.12 0.17 0.24 -0.75 4.39 4.17 1yt3A1 THR 204 HB 0.08 -0.01 0.11 -0.04 4.32 4.46 1yt3A1 THR 204 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 1yt3A1 ASN 205 H -0.05 0.09 -0.44 -0.55 8.53 7.58 1yt3A1 ASN 205 HA -0.14 0.23 0.94 -0.75 4.76 5.03 1yt3A1 ASN 205 HB2 -0.66 0.03 0.13 -0.04 2.88 2.33 1yt3A1 ASN 205 HB3 -0.36 0.02 -0.05 -0.04 2.79 2.36 1yt3A1 ASN 205 HD21 -1.63 -0.02 -0.07 -0.04 7.03 5.28 1yt3A1 ASN 205 HD22 -1.54 0.03 -0.04 -0.04 7.74 6.15 1yt3A1 ALA 206 H 0.19 0.57 -0.09 -0.55 8.40 8.53 1yt3A1 ALA 206 HA 0.38 0.04 0.41 -0.75 4.34 4.42 1yt3A1 ALA 206 HB3 0.38 0.03 0.08 -0.04 1.41 1.86 1yt3A1 TRP 207 H 0.37 0.10 -0.36 -0.55 7.97 7.53 1yt3A1 TRP 207 HA 0.13 0.09 0.35 -0.75 4.62 4.44 1yt3A1 TRP 207 HB2 0.05 0.03 -0.07 -0.04 3.23 3.21 1yt3A1 TRP 207 HB3 0.07 0.01 -0.05 -0.04 3.23 3.22 1yt3A1 TRP 207 HD1 0.02 0.11 -0.05 -0.04 7.22 7.25 1yt3A1 TRP 207 HE1 -0.04 0.05 0.09 -0.04 10.20 10.26 1yt3A1 TRP 207 HE3 0.02 0.07 -0.22 -0.04 7.59 7.42 1yt3A1 TRP 207 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.33 1yt3A1 TRP 207 HZ3 0.00 0.03 -0.06 -0.04 7.13 7.07 1yt3A1 TRP 207 HH2 -0.01 -0.00 -0.04 -0.04 7.19 7.10 1yt3A1 GLN 208 H -0.57 0.29 -0.55 -0.55 8.47 7.09 1yt3A1 GLN 208 HA -0.49 0.09 0.48 -0.75 4.36 3.69 1yt3A1 GLN 208 HB2 -0.16 0.15 0.04 -0.04 2.15 2.14 1yt3A1 GLN 208 HB3 -0.27 -0.04 0.09 -0.04 2.02 1.76 1yt3A1 GLN 208 HG2 -1.56 -0.00 -0.01 -0.04 2.40 0.78 1yt3A1 GLN 208 HG3 -2.65 -0.10 -0.04 -0.04 2.39 -0.44 1yt3A1 GLN 208 HE21 -0.29 -0.04 0.00 -0.04 6.97 6.61 1yt3A1 GLN 208 HE22 -0.47 -0.01 0.01 -0.04 7.69 7.19 1yt3A1 LEU 209 H 0.01 0.38 -0.39 -0.55 8.37 7.82 1yt3A1 LEU 209 HA -0.12 0.07 0.68 -0.75 4.35 4.22 1yt3A1 LEU 209 HB2 -0.03 0.11 0.02 -0.04 1.64 1.69 1yt3A1 LEU 209 HB3 -0.16 -0.08 -0.05 -0.04 1.64 1.31 1yt3A1 LEU 209 HG 0.14 0.00 -0.00 -0.04 1.64 1.74 1yt3A1 LEU 209 HD13 -0.16 0.00 -0.13 -0.04 0.93 0.60 1yt3A1 LEU 209 HD23 -0.68 0.01 -0.13 -0.04 0.89 0.04 1yt3A1 ARG 210 H -0.11 0.07 0.18 -0.55 8.46 8.04 1yt3A1 ARG 210 HA -0.03 0.23 0.67 -0.75 4.34 4.46 1yt3A1 ARG 210 HB2 -0.08 -0.04 0.14 -0.04 1.90 1.87 1yt3A1 ARG 210 HB3 -0.05 -0.09 0.19 -0.04 1.80 1.82 1yt3A1 ARG 210 HG2 -0.03 0.09 0.03 -0.04 1.67 1.72 1yt3A1 ARG 210 HG3 -0.06 0.05 0.06 -0.04 1.67 1.68 1yt3A1 ARG 210 HD2 -0.05 -0.02 0.06 -0.04 3.22 3.17 1yt3A1 ARG 210 HD3 -0.03 -0.00 0.07 -0.04 3.22 3.22 1yt3A1 THR 211 H -0.04 0.17 0.16 -0.55 8.28 8.02 1yt3A1 THR 211 HA -0.08 0.15 0.28 -0.75 4.39 3.99 1yt3A1 THR 211 HB -0.05 -0.09 0.17 -0.04 4.32 4.30 1yt3A1 THR 211 HG23 -0.07 0.10 -0.10 -0.04 1.22 1.11 1yt3A1 ARG 212 H -0.07 0.09 -0.03 -0.55 8.46 7.89 1yt3A1 ARG 212 HA -0.09 0.16 0.45 -0.75 4.34 4.10 1yt3A1 ARG 212 HB2 -0.06 -0.00 0.12 -0.04 1.90 1.91 1yt3A1 ARG 212 HB3 -0.08 -0.04 0.06 -0.04 1.80 1.70 1yt3A1 ARG 212 HG2 -0.06 0.00 -0.01 -0.04 1.67 1.55 1yt3A1 ARG 212 HG3 -0.08 -0.00 -0.15 -0.04 1.67 1.39 1yt3A1 ARG 212 HD2 -0.06 0.13 -0.05 -0.04 3.22 3.20 1yt3A1 ARG 212 HD3 -0.07 -0.04 0.07 -0.04 3.22 3.14 1yt3A1 GLN 213 H -0.12 0.02 -0.26 -0.55 8.47 7.56 1yt3A1 GLN 213 HA -0.17 0.22 0.48 -0.75 4.36 4.13 1yt3A1 GLN 213 HB2 -0.18 -0.03 0.11 -0.04 2.15 2.02 1yt3A1 GLN 213 HB3 -0.29 0.01 -0.07 -0.04 2.02 1.63 1yt3A1 GLN 213 HG2 -0.23 0.28 0.14 -0.04 2.40 2.55 1yt3A1 GLN 213 HG3 -0.15 -0.14 0.07 -0.04 2.39 2.13 1yt3A1 GLN 213 HE21 -0.29 -0.09 0.09 -0.04 6.97 6.64 1yt3A1 GLN 213 HE22 -0.32 0.72 0.28 -0.04 7.69 8.34 1yt3A1 LEU 214 H -0.14 0.59 -0.19 -0.55 8.37 8.08 1yt3A1 LEU 214 HA -0.16 -0.04 0.42 -0.75 4.35 3.82 1yt3A1 LEU 214 HB2 -0.11 0.08 -0.10 -0.04 1.64 1.46 1yt3A1 LEU 214 HB3 -0.20 0.15 -0.00 -0.04 1.64 1.55 1yt3A1 LEU 214 HG -0.66 -0.06 -0.18 -0.04 1.64 0.69 1yt3A1 LEU 214 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.80 1yt3A1 LEU 214 HD23 -0.21 0.00 -0.21 -0.04 0.89 0.43 1yt3A1 ALA 215 H -0.17 0.57 -0.13 -0.55 8.40 8.12 1yt3A1 ALA 215 HA -0.24 0.01 0.44 -0.75 4.34 3.80 1yt3A1 ALA 215 HB3 -0.12 0.06 0.15 -0.04 1.41 1.46 1yt3A1 CYS 216 H -0.14 0.44 -0.31 -0.55 8.50 7.94 1yt3A1 CYS 216 HA -0.08 0.02 0.43 -0.75 4.58 4.19 1yt3A1 CYS 216 HB2 -0.11 0.00 0.19 -0.04 2.97 3.01 1yt3A1 CYS 216 HB3 -0.14 0.14 0.21 -0.04 2.97 3.15 1yt3A1 LEU 217 H -0.13 0.58 -0.04 -0.55 8.37 8.24 1yt3A1 LEU 217 HA 0.01 -0.04 0.38 -0.75 4.35 3.95 1yt3A1 LEU 217 HB2 -0.06 0.06 0.13 -0.04 1.64 1.73 1yt3A1 LEU 217 HB3 -0.02 0.15 0.14 -0.04 1.64 1.86 1yt3A1 LEU 217 HG 0.24 -0.08 -0.09 -0.04 1.64 1.67 1yt3A1 LEU 217 HD13 0.15 -0.02 -0.03 -0.04 0.93 0.99 1yt3A1 LEU 217 HD23 0.31 0.01 0.01 -0.04 0.89 1.17 1yt3A1 GLN 218 H -0.20 0.67 -0.24 -0.55 8.47 8.16 1yt3A1 GLN 218 HA 0.08 -0.12 0.40 -0.75 4.36 3.97 1yt3A1 GLN 218 HB2 -0.24 0.18 0.18 -0.04 2.15 2.23 1yt3A1 GLN 218 HB3 -0.21 -0.02 0.07 -0.04 2.02 1.82 1yt3A1 GLN 218 HG2 -2.21 -0.15 0.02 -0.04 2.40 0.02 1yt3A1 GLN 218 HG3 -0.75 0.45 0.07 -0.04 2.39 2.12 1yt3A1 GLN 218 HE21 -0.47 -0.01 -0.00 -0.04 6.97 6.45 1yt3A1 GLN 218 HE22 -2.78 -0.06 -0.02 -0.04 7.69 4.79 1yt3A1 LEU 219 H -0.04 0.56 -0.09 -0.55 8.37 8.25 1yt3A1 LEU 219 HA 0.06 -0.00 0.42 -0.75 4.35 4.08 1yt3A1 LEU 219 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 1yt3A1 LEU 219 HB3 0.02 -0.10 0.05 -0.04 1.64 1.56 1yt3A1 LEU 219 HG -0.05 0.27 0.13 -0.04 1.64 1.95 1yt3A1 LEU 219 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1yt3A1 LEU 219 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.83 1yt3A1 LEU 220 H 0.05 0.70 -0.11 -0.55 8.37 8.46 1yt3A1 LEU 220 HA 0.17 -0.00 0.44 -0.75 4.35 4.20 1yt3A1 LEU 220 HB2 0.09 0.08 0.13 -0.04 1.64 1.90 1yt3A1 LEU 220 HB3 0.14 -0.11 -0.03 -0.04 1.64 1.60 1yt3A1 LEU 220 HG -0.02 0.17 -0.02 -0.04 1.64 1.73 1yt3A1 LEU 220 HD13 -0.02 -0.00 -0.19 -0.04 0.93 0.68 1yt3A1 LEU 220 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.75 1yt3A1 ALA 221 H 0.17 0.80 -0.05 -0.55 8.40 8.78 1yt3A1 ALA 221 HA 0.15 -0.03 0.42 -0.75 4.34 4.14 1yt3A1 ALA 221 HB3 0.21 0.00 -0.02 -0.04 1.41 1.55 1yt3A1 ASP 222 H 0.17 0.50 -0.27 -0.55 8.40 8.25 1yt3A1 ASP 222 HA 0.09 0.07 0.47 -0.75 4.63 4.51 1yt3A1 ASP 222 HB2 0.14 0.18 0.07 -0.04 2.71 3.06 1yt3A1 ASP 222 HB3 0.14 0.11 0.17 -0.04 2.70 3.08 1yt3A1 TRP 223 H 0.29 0.62 -0.05 -0.55 7.97 8.28 1yt3A1 TRP 223 HA -0.00 -0.00 0.39 -0.75 4.62 4.25 1yt3A1 TRP 223 HB2 0.00 0.01 0.11 -0.04 3.23 3.32 1yt3A1 TRP 223 HB3 -0.00 0.15 0.19 -0.04 3.23 3.52 1yt3A1 TRP 223 HD1 0.00 0.01 0.01 -0.04 7.22 7.19 1yt3A1 TRP 223 HE1 0.02 0.00 -0.03 -0.04 10.20 10.16 1yt3A1 TRP 223 HE3 -0.03 0.21 0.00 -0.04 7.59 7.73 1yt3A1 TRP 223 HZ2 -0.19 0.02 -0.05 -0.04 7.44 7.18 1yt3A1 TRP 223 HZ3 -0.10 -0.04 -0.09 -0.04 7.13 6.86 1yt3A1 TRP 223 HH2 -0.78 0.01 -0.11 -0.04 7.19 6.27 1yt3A1 ARG 224 H 0.19 0.59 -0.18 -0.55 8.46 8.50 1yt3A1 ARG 224 HA -1.22 0.01 0.40 -0.75 4.34 2.77 1yt3A1 ARG 224 HB2 0.17 0.08 0.09 -0.04 1.90 2.20 1yt3A1 ARG 224 HB3 -0.00 0.05 0.10 -0.04 1.80 1.91 1yt3A1 ARG 224 HG2 -0.17 -0.06 -0.10 -0.04 1.67 1.29 1yt3A1 ARG 224 HG3 -0.25 -0.06 0.05 -0.04 1.67 1.37 1yt3A1 ARG 224 HD2 -0.00 0.20 0.05 -0.04 3.22 3.42 1yt3A1 ARG 224 HD3 0.11 -0.03 -0.04 -0.04 3.22 3.23 1yt3A1 LEU 225 H -0.10 0.62 -0.11 -0.55 8.37 8.23 1yt3A1 LEU 225 HA -0.17 -0.03 0.50 -0.75 4.35 3.90 1yt3A1 LEU 225 HB2 -0.03 0.02 0.17 -0.04 1.64 1.76 1yt3A1 LEU 225 HB3 -0.06 0.10 0.20 -0.04 1.64 1.84 1yt3A1 LEU 225 HG -0.11 0.01 -0.11 -0.04 1.64 1.39 1yt3A1 LEU 225 HD13 -0.03 -0.03 0.08 -0.04 0.93 0.91 1yt3A1 LEU 225 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 1yt3A1 ARG 226 H -0.20 0.53 -0.13 -0.55 8.46 8.10 1yt3A1 ARG 226 HA -0.17 0.03 0.46 -0.75 4.34 3.91 1yt3A1 ARG 226 HB2 -0.19 0.13 0.17 -0.04 1.90 1.97 1yt3A1 ARG 226 HB3 -0.11 -0.04 0.03 -0.04 1.80 1.63 1yt3A1 ARG 226 HG2 -0.05 -0.04 0.06 -0.04 1.67 1.60 1yt3A1 ARG 226 HG3 -0.05 0.14 0.11 -0.04 1.67 1.83 1yt3A1 ARG 226 HD2 0.03 0.01 -0.07 -0.04 3.22 3.14 1yt3A1 ARG 226 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1yt3A1 LYS 227 H -0.58 0.57 -0.12 -0.55 8.42 7.73 1yt3A1 LYS 227 HA -0.29 0.01 0.43 -0.75 4.32 3.73 1yt3A1 LYS 227 HB2 -1.08 0.05 0.11 -0.04 1.87 0.91 1yt3A1 LYS 227 HB3 -0.93 0.08 0.15 -0.04 1.79 1.05 1yt3A1 LYS 227 HG2 -0.51 -0.02 -0.04 -0.04 1.46 0.85 1yt3A1 LYS 227 HG3 -0.28 -0.02 -0.18 -0.04 1.46 0.94 1yt3A1 LYS 227 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 1yt3A1 LYS 227 HD3 -0.12 -0.04 0.09 -0.04 1.68 1.57 1yt3A1 LYS 227 HE2 -0.16 0.03 0.01 -0.04 2.99 2.83 1yt3A1 LYS 227 HE3 0.26 -0.01 -0.01 -0.04 2.99 3.19 1yt3A1 ALA 228 H -0.37 0.59 -0.15 -0.55 8.40 7.92 1yt3A1 ALA 228 HA -0.17 -0.00 0.40 -0.75 4.34 3.81 1yt3A1 ALA 228 HB3 -0.21 0.06 0.13 -0.04 1.41 1.35 1yt3A1 ARG 229 H -0.44 0.56 -0.12 -0.55 8.46 7.91 1yt3A1 ARG 229 HA -0.63 -0.03 0.48 -0.75 4.34 3.41 1yt3A1 ARG 229 HB2 -0.26 0.10 0.18 -0.04 1.90 1.87 1yt3A1 ARG 229 HB3 -0.17 -0.02 0.05 -0.04 1.80 1.62 1yt3A1 ARG 229 HG2 -0.86 -0.04 0.03 -0.04 1.67 0.76 1yt3A1 ARG 229 HG3 -0.93 0.03 0.09 -0.04 1.67 0.83 1yt3A1 ARG 229 HD2 -0.20 0.00 -0.05 -0.04 3.22 2.93 1yt3A1 ARG 229 HD3 -0.11 -0.02 0.01 -0.04 3.22 3.06 1yt3A1 GLU 230 H -0.19 0.43 -0.24 -0.55 8.60 8.06 1yt3A1 GLU 230 HA -0.04 0.04 0.48 -0.75 4.29 4.01 1yt3A1 GLU 230 HB2 -0.08 -0.00 0.11 -0.04 2.09 2.08 1yt3A1 GLU 230 HB3 -0.11 0.06 0.22 -0.04 1.99 2.11 1yt3A1 GLU 230 HG2 -0.02 0.02 -0.28 -0.04 2.34 2.01 1yt3A1 GLU 230 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 1yt3A1 ARG 231 H -0.10 0.60 -0.03 -0.55 8.46 8.37 1yt3A1 ARG 231 HA -0.02 0.09 0.58 -0.75 4.34 4.24 1yt3A1 ARG 231 HB2 -0.06 0.04 0.02 -0.04 1.90 1.86 1yt3A1 ARG 231 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.67 1yt3A1 ARG 231 HG2 -0.05 -0.03 -0.02 -0.04 1.67 1.54 1yt3A1 ARG 231 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.53 1yt3A1 ARG 231 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1yt3A1 ARG 231 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.08 1yt3A1 ASP 232 H -0.05 0.29 -0.38 -0.55 8.40 7.72 1yt3A1 ASP 232 HA 0.08 0.01 0.37 -0.75 4.63 4.33 1yt3A1 ASP 232 HB2 0.13 0.10 -0.08 -0.04 2.71 2.82 1yt3A1 ASP 232 HB3 0.07 0.16 0.28 -0.04 2.70 3.17 1yt3A1 LEU 233 H -0.01 0.59 0.12 -0.55 8.37 8.53 1yt3A1 LEU 233 HA 0.06 0.24 0.84 -0.75 4.35 4.74 1yt3A1 LEU 233 HB2 0.01 -0.05 -0.10 -0.04 1.64 1.46 1yt3A1 LEU 233 HB3 0.12 0.01 -0.13 -0.04 1.64 1.59 1yt3A1 LEU 233 HG -0.01 0.15 -0.48 -0.04 1.64 1.26 1yt3A1 LEU 233 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1yt3A1 LEU 233 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.76 1yt3A1 ALA 234 H 0.27 0.61 -0.09 -0.55 8.40 8.65 1yt3A1 ALA 234 HA 0.14 0.08 0.34 -0.75 4.34 4.14 1yt3A1 ALA 234 HB3 0.23 0.03 -0.00 -0.04 1.41 1.62 1yt3A1 VAL 235 H 0.07 0.18 0.16 -0.55 8.24 8.11 1yt3A1 VAL 235 HA -0.04 0.16 0.31 -0.75 4.13 3.81 1yt3A1 VAL 235 HB -0.03 0.02 -0.01 -0.04 2.12 2.06 1yt3A1 VAL 235 HG13 0.02 0.04 0.06 -0.04 0.97 1.05 1yt3A1 VAL 235 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.91 1yt3A1 ASN 236 H -0.16 0.10 -0.29 -0.55 8.53 7.64 1yt3A1 ASN 236 HA -0.11 0.20 0.33 -0.75 4.76 4.43 1yt3A1 ASN 236 HB2 -0.46 0.07 -0.01 -0.04 2.88 2.44 1yt3A1 ASN 236 HB3 -0.31 -0.04 0.06 -0.04 2.79 2.46 1yt3A1 ASN 236 HD21 -0.10 0.04 0.03 -0.04 7.03 6.95 1yt3A1 ASN 236 HD22 -0.19 0.07 0.01 -0.04 7.74 7.59 1yt3A1 PHE 237 H -0.06 0.57 -0.46 -0.55 8.34 7.85 1yt3A1 PHE 237 HA 0.02 0.06 0.54 -0.75 4.62 4.49 1yt3A1 PHE 237 HB2 -0.00 0.19 -0.02 -0.04 3.15 3.28 1yt3A1 PHE 237 HB3 0.01 -0.02 0.08 -0.04 3.06 3.09 1yt3A1 PHE 237 HD2 0.01 0.02 0.03 -0.04 7.28 7.29 1yt3A1 PHE 237 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 1yt3A1 PHE 237 HZ 0.00 0.01 -0.06 -0.04 7.32 7.24 1yt3A1 VAL 238 H 0.03 0.31 -0.52 -0.55 8.24 7.52 1yt3A1 VAL 238 HA 0.12 0.11 0.61 -0.75 4.13 4.22 1yt3A1 VAL 238 HB -0.11 0.13 0.17 -0.04 2.12 2.28 1yt3A1 VAL 238 HG13 -0.46 -0.01 -0.11 -0.04 0.97 0.35 1yt3A1 VAL 238 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 1yt3A1 VAL 239 H 0.04 0.51 0.05 -0.55 8.24 8.28 1yt3A1 VAL 239 HA 0.20 0.04 0.56 -0.75 4.13 4.17 1yt3A1 VAL 239 HB 0.22 0.00 -0.01 -0.04 2.12 2.29 1yt3A1 VAL 239 HG13 0.22 0.01 -0.17 -0.04 0.97 0.99 1yt3A1 VAL 239 HG23 0.36 -0.00 -0.23 -0.04 0.95 1.03 1yt3A1 ARG 240 H 0.00 0.09 0.08 -0.55 8.46 8.08 1yt3A1 ARG 240 HA -0.12 0.10 0.52 -0.75 4.34 4.08 1yt3A1 ARG 240 HB2 -0.85 -0.07 0.13 -0.04 1.90 1.08 1yt3A1 ARG 240 HB3 -0.33 -0.07 0.09 -0.04 1.80 1.46 1yt3A1 ARG 240 HG2 -0.18 0.10 0.10 -0.04 1.67 1.65 1yt3A1 ARG 240 HG3 -0.13 0.03 0.11 -0.04 1.67 1.63 1yt3A1 ARG 240 HD2 -0.56 -0.01 0.05 -0.04 3.22 2.66 1yt3A1 ARG 240 HD3 -0.27 -0.01 0.04 -0.04 3.22 2.93 1yt3A1 GLU 241 H -0.07 0.16 0.21 -0.55 8.60 8.35 1yt3A1 GLU 241 HA 0.06 0.14 0.36 -0.75 4.29 4.10 1yt3A1 GLU 241 HB2 -0.02 0.06 0.14 -0.04 2.09 2.22 1yt3A1 GLU 241 HB3 -0.03 -0.04 0.15 -0.04 1.99 2.02 1yt3A1 GLU 241 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 1yt3A1 GLU 241 HG3 0.03 -0.01 -0.22 -0.04 2.34 2.09 1yt3A1 GLU 242 H -0.02 0.09 -0.15 -0.55 8.60 7.98 1yt3A1 GLU 242 HA 0.13 0.09 0.38 -0.75 4.29 4.15 1yt3A1 GLU 242 HB2 0.15 0.04 -0.03 -0.04 2.09 2.21 1yt3A1 GLU 242 HB3 0.12 0.08 0.04 -0.04 1.99 2.19 1yt3A1 GLU 242 HG2 0.01 0.09 0.02 -0.04 2.34 2.41 1yt3A1 GLU 242 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.29 1yt3A1 HIS 243 H 0.10 0.05 -0.35 -0.55 8.41 7.67 1yt3A1 HIS 243 HA 0.13 0.14 0.36 -0.75 4.63 4.51 1yt3A1 HIS 243 HB2 0.10 0.11 0.05 -0.04 3.26 3.48 1yt3A1 HIS 243 HB3 0.10 -0.01 -0.06 -0.04 3.20 3.19 1yt3A1 HIS 243 HD2 0.09 -0.04 -0.19 -0.04 6.97 6.79 1yt3A1 HIS 243 HE1 0.06 -0.02 0.07 -0.04 7.75 7.82 1yt3A1 LEU 244 H 0.20 0.55 -0.20 -0.55 8.37 8.37 1yt3A1 LEU 244 HA 0.15 0.03 0.32 -0.75 4.35 4.10 1yt3A1 LEU 244 HB2 0.17 0.07 -0.07 -0.04 1.64 1.77 1yt3A1 LEU 244 HB3 0.18 0.06 0.01 -0.04 1.64 1.84 1yt3A1 LEU 244 HG 0.14 -0.02 -0.11 -0.04 1.64 1.61 1yt3A1 LEU 244 HD13 0.24 0.01 -0.09 -0.04 0.93 1.05 1yt3A1 LEU 244 HD23 0.17 0.00 -0.22 -0.04 0.89 0.80 1yt3A1 TRP 245 H 0.33 0.50 -0.19 -0.55 7.97 8.06 1yt3A1 TRP 245 HA 0.01 0.03 0.37 -0.75 4.62 4.28 1yt3A1 TRP 245 HB2 0.02 0.01 0.08 -0.04 3.23 3.30 1yt3A1 TRP 245 HB3 0.02 0.10 0.10 -0.04 3.23 3.41 1yt3A1 TRP 245 HD1 -0.01 -0.02 -0.09 -0.04 7.22 7.06 1yt3A1 TRP 245 HE1 -0.12 0.15 -0.21 -0.04 10.20 9.98 1yt3A1 TRP 245 HE3 -0.01 0.06 -0.15 -0.04 7.59 7.44 1yt3A1 TRP 245 HZ2 -0.24 0.05 -0.09 -0.04 7.44 7.12 1yt3A1 TRP 245 HZ3 -0.04 0.01 -0.06 -0.04 7.13 6.99 1yt3A1 TRP 245 HH2 -0.16 0.02 -0.05 -0.04 7.19 6.97 1yt3A1 SER 246 H 0.30 0.51 -0.20 -0.55 8.46 8.52 1yt3A1 SER 246 HA -0.09 -0.00 0.39 -0.75 4.49 4.03 1yt3A1 SER 246 HB2 0.19 0.11 0.15 -0.04 3.95 4.36 1yt3A1 SER 246 HB3 0.29 -0.03 0.02 -0.04 3.93 4.16 1yt3A1 VAL 247 H 0.06 0.48 -0.24 -0.55 8.24 7.98 1yt3A1 VAL 247 HA 0.00 -0.01 0.38 -0.75 4.13 3.74 1yt3A1 VAL 247 HB 0.01 0.15 0.11 -0.04 2.12 2.35 1yt3A1 VAL 247 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 1yt3A1 VAL 247 HG23 0.04 0.04 -0.01 -0.04 0.95 0.97 1yt3A1 ALA 248 H -0.15 0.39 -0.25 -0.55 8.40 7.85 1yt3A1 ALA 248 HA -0.17 0.02 0.40 -0.75 4.34 3.84 1yt3A1 ALA 248 HB3 -0.25 0.04 0.09 -0.04 1.41 1.25 1yt3A1 ARG 249 H -0.69 0.58 -0.04 -0.55 8.46 7.76 1yt3A1 ARG 249 HA -0.64 -0.01 0.47 -0.75 4.34 3.40 1yt3A1 ARG 249 HB2 -1.84 -0.02 0.05 -0.04 1.90 0.05 1yt3A1 ARG 249 HB3 -1.39 0.00 0.12 -0.04 1.80 0.50 1yt3A1 ARG 249 HG2 -1.10 0.02 -0.22 -0.04 1.67 0.33 1yt3A1 ARG 249 HG3 -0.74 -0.03 0.02 -0.04 1.67 0.88 1yt3A1 ARG 249 HD2 -1.16 -0.03 -0.05 -0.04 3.22 1.94 1yt3A1 ARG 249 HD3 -0.90 -0.01 -0.05 -0.04 3.22 2.21 1yt3A1 TYR 250 H -0.38 0.70 -0.01 -0.55 8.29 8.05 1yt3A1 TYR 250 HA -0.13 0.14 0.71 -0.75 4.56 4.53 1yt3A1 TYR 250 HB2 -0.09 0.06 0.02 -0.04 3.06 3.01 1yt3A1 TYR 250 HB3 -0.08 -0.08 0.04 -0.04 2.98 2.82 1yt3A1 TYR 250 HD2 -0.08 0.04 -0.00 -0.04 7.15 7.07 1yt3A1 TYR 250 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.76 1yt3A1 MET 251 H -0.12 0.35 -0.30 -0.55 8.47 7.85 1yt3A1 MET 251 HA -0.07 0.09 0.34 -0.75 4.52 4.13 1yt3A1 MET 251 HB2 -0.05 0.04 -0.11 -0.04 2.15 1.99 1yt3A1 MET 251 HB3 -0.06 -0.04 0.08 -0.04 2.03 1.97 1yt3A1 MET 251 HG2 -0.14 0.00 -0.32 -0.04 2.63 2.12 1yt3A1 MET 251 HG3 -0.10 0.00 -0.12 -0.04 2.56 2.30 1yt3A1 MET 251 HE3 -0.08 -0.03 -0.05 -0.04 2.10 1.90 1yt3A1 PRO 252 HA -0.01 0.03 0.39 -0.51 4.44 4.34 1yt3A1 PRO 252 HB2 -0.02 -0.10 -0.09 -0.04 2.28 2.02 1yt3A1 PRO 252 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.93 1yt3A1 PRO 252 HG2 -0.03 0.02 -0.03 -0.04 2.03 1.95 1yt3A1 PRO 252 HG3 -0.01 -0.02 -0.05 -0.04 2.03 1.91 1yt3A1 PRO 252 HD2 -0.04 0.32 0.22 -0.04 3.68 4.14 1yt3A1 PRO 252 HD3 0.03 0.07 -0.09 -0.04 3.65 3.62 1yt3A1 GLY 253 H -0.03 0.03 0.17 -0.55 8.43 8.06 1yt3A1 GLY 253 HA2 -0.03 0.29 0.89 -0.51 4.01 4.64 1yt3A1 GLY 253 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 1yt3A1 SER 254 H -0.03 0.15 0.07 -0.55 8.46 8.11 1yt3A1 SER 254 HA -0.03 0.25 0.62 -0.75 4.49 4.58 1yt3A1 SER 254 HB2 -0.02 -0.03 0.16 -0.04 3.95 4.02 1yt3A1 SER 254 HB3 -0.02 0.21 -0.17 -0.04 3.93 3.91 1yt3A1 LEU 255 H -0.03 0.26 0.14 -0.55 8.37 8.19 1yt3A1 LEU 255 HA -0.02 0.13 0.44 -0.75 4.35 4.14 1yt3A1 LEU 255 HB2 -0.02 0.01 0.09 -0.04 1.64 1.67 1yt3A1 LEU 255 HB3 -0.02 0.05 0.01 -0.04 1.64 1.63 1yt3A1 LEU 255 HG -0.03 -0.00 0.02 -0.04 1.64 1.59 1yt3A1 LEU 255 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1yt3A1 LEU 255 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.72 1yt3A1 GLY 256 H -0.02 0.11 -0.11 -0.55 8.43 7.85 1yt3A1 GLY 256 HA2 -0.02 0.12 0.38 -0.51 4.01 3.98 1yt3A1 GLY 256 HA3 -0.02 0.10 0.26 -0.51 4.01 3.83 1yt3A1 GLU 257 H -0.03 0.05 -0.41 -0.55 8.60 7.67 1yt3A1 GLU 257 HA -0.04 0.11 0.42 -0.75 4.29 4.03 1yt3A1 GLU 257 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 1yt3A1 GLU 257 HB3 -0.03 0.10 0.00 -0.04 1.99 2.02 1yt3A1 GLU 257 HG2 -0.04 0.10 0.01 -0.04 2.34 2.37 1yt3A1 GLU 257 HG3 -0.03 -0.07 -0.02 -0.04 2.34 2.18 1yt3A1 LEU 258 H -0.03 0.28 -0.26 -0.55 8.37 7.82 1yt3A1 LEU 258 HA -0.02 0.07 0.36 -0.75 4.35 4.01 1yt3A1 LEU 258 HB2 -0.02 0.13 0.11 -0.04 1.64 1.83 1yt3A1 LEU 258 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.51 1yt3A1 LEU 258 HG -0.02 0.13 -0.00 -0.04 1.64 1.70 1yt3A1 LEU 258 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.86 1yt3A1 LEU 258 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1yt3A1 ASP 259 H -0.03 0.38 -0.30 -0.55 8.40 7.90 1yt3A1 ASP 259 HA -0.03 0.12 0.39 -0.75 4.63 4.35 1yt3A1 ASP 259 HB2 -0.02 -0.04 0.07 -0.04 2.71 2.69 1yt3A1 ASP 259 HB3 -0.02 0.18 0.16 -0.04 2.70 2.98 1yt3A1 SER 260 H -0.04 0.37 -0.16 -0.55 8.46 8.09 1yt3A1 SER 260 HA -0.04 0.02 0.37 -0.75 4.49 4.09 1yt3A1 SER 260 HB2 -0.06 0.10 0.15 -0.04 3.95 4.10 1yt3A1 SER 260 HB3 -0.07 0.00 0.02 -0.04 3.93 3.84 1yt3A1 LEU 261 H -0.06 0.38 -0.37 -0.55 8.37 7.77 1yt3A1 LEU 261 HA -0.08 0.07 0.46 -0.75 4.35 4.04 1yt3A1 LEU 261 HB2 -0.04 0.03 0.07 -0.04 1.64 1.67 1yt3A1 LEU 261 HB3 0.01 -0.08 0.06 -0.04 1.64 1.60 1yt3A1 LEU 261 HG -0.05 0.22 -0.01 -0.04 1.64 1.76 1yt3A1 LEU 261 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.74 1yt3A1 LEU 261 HD23 -0.15 -0.00 -0.06 -0.04 0.89 0.63 1yt3A1 GLY 262 H -0.08 0.44 -0.55 -0.55 8.43 7.70 1yt3A1 GLY 262 HA2 -0.08 0.03 0.25 -0.51 4.01 3.70 1yt3A1 GLY 262 HA3 -0.14 0.10 0.70 -0.51 4.01 4.16 1yt3A1 LEU 263 H -0.17 0.38 -0.06 -0.55 8.37 7.98 1yt3A1 LEU 263 HA -0.37 -0.05 0.43 -0.75 4.35 3.60 1yt3A1 LEU 263 HB2 -0.04 0.10 -0.05 -0.04 1.64 1.62 1yt3A1 LEU 263 HB3 0.05 -0.05 -0.09 -0.04 1.64 1.50 1yt3A1 LEU 263 HG 0.09 -0.09 -0.04 -0.04 1.64 1.56 1yt3A1 LEU 263 HD13 -0.08 0.04 -0.09 -0.04 0.93 0.75 1yt3A1 LEU 263 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.79 1yt3A1 SER 264 H 0.19 0.02 0.19 -0.55 8.46 8.31 1yt3A1 SER 264 HA 0.07 0.23 0.48 -0.75 4.49 4.52 1yt3A1 SER 264 HB2 0.11 -0.01 0.18 -0.04 3.95 4.19 1yt3A1 SER 264 HB3 0.18 0.14 0.17 -0.04 3.93 4.37 1yt3A1 GLY 265 H 0.06 0.21 0.18 -0.55 8.43 8.33 1yt3A1 GLY 265 HA2 0.02 0.12 0.40 -0.51 4.01 4.05 1yt3A1 GLY 265 HA3 0.03 0.10 0.34 -0.51 4.01 3.98 1yt3A1 SER 266 H 0.10 0.08 -0.14 -0.55 8.46 7.96 1yt3A1 SER 266 HA 0.14 0.12 0.45 -0.75 4.49 4.45 1yt3A1 SER 266 HB2 0.16 0.00 0.08 -0.04 3.95 4.15 1yt3A1 SER 266 HB3 0.17 -0.03 0.05 -0.04 3.93 4.09 1yt3A1 GLU 267 H 0.17 0.00 -0.22 -0.55 8.60 8.01 1yt3A1 GLU 267 HA 0.30 0.20 0.40 -0.75 4.29 4.43 1yt3A1 GLU 267 HB2 0.19 0.01 0.08 -0.04 2.09 2.33 1yt3A1 GLU 267 HB3 0.27 0.04 0.02 -0.04 1.99 2.28 1yt3A1 GLU 267 HG2 0.28 0.32 0.05 -0.04 2.34 2.95 1yt3A1 GLU 267 HG3 0.22 -0.10 0.07 -0.04 2.34 2.48 1yt3A1 ILE 268 H 0.09 0.53 -0.34 -0.55 8.25 7.98 1yt3A1 ILE 268 HA 0.05 -0.01 0.41 -0.75 4.18 3.88 1yt3A1 ILE 268 HB 0.01 0.10 0.07 -0.04 1.89 2.03 1yt3A1 ILE 268 HG12 0.04 0.25 -0.22 -0.04 1.49 1.52 1yt3A1 ILE 268 HG13 0.00 0.00 -0.19 -0.04 1.21 0.98 1yt3A1 ILE 268 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1yt3A1 ILE 268 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 1yt3A1 ARG 269 H -0.02 0.62 0.00 -0.55 8.46 8.50 1yt3A1 ARG 269 HA -0.10 0.02 0.42 -0.75 4.34 3.91 1yt3A1 ARG 269 HB2 -0.25 -0.02 0.09 -0.04 1.90 1.68 1yt3A1 ARG 269 HB3 -0.13 0.02 0.15 -0.04 1.80 1.79 1yt3A1 ARG 269 HG2 -0.19 0.02 0.20 -0.04 1.67 1.65 1yt3A1 ARG 269 HG3 -0.99 0.05 -0.14 -0.04 1.67 0.55 1yt3A1 ARG 269 HD2 -0.31 -0.02 -0.02 -0.04 3.22 2.83 1yt3A1 ARG 269 HD3 -0.36 -0.00 -0.02 -0.04 3.22 2.79 1yt3A1 PHE 270 H -0.00 0.47 -0.18 -0.55 8.34 8.08 1yt3A1 PHE 270 HA -0.09 0.13 0.69 -0.75 4.62 4.59 1yt3A1 PHE 270 HB2 -0.45 0.13 0.13 -0.04 3.15 2.92 1yt3A1 PHE 270 HB3 -0.57 -0.01 -0.01 -0.04 3.06 2.42 1yt3A1 PHE 270 HD2 -0.05 0.07 0.05 -0.04 7.28 7.31 1yt3A1 PHE 270 HE2 -0.00 -0.03 -0.00 -0.04 7.38 7.30 1yt3A1 PHE 270 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1yt3A1 HIS 271 H 0.04 0.54 0.02 -0.55 8.41 8.47 1yt3A1 HIS 271 HA 0.11 0.20 1.03 -0.75 4.63 5.22 1yt3A1 HIS 271 HB2 0.17 0.10 0.04 -0.04 3.26 3.53 1yt3A1 HIS 271 HB3 0.00 -0.09 0.08 -0.04 3.20 3.14 1yt3A1 HIS 271 HD2 0.30 0.06 0.06 -0.04 6.97 7.35 1yt3A1 HIS 271 HE1 0.17 0.02 -0.07 -0.04 7.75 7.82 1yt3A1 GLY 272 H 0.05 0.48 0.07 -0.55 8.43 8.48 1yt3A1 GLY 272 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 1yt3A1 GLY 272 HA3 -0.00 0.14 0.38 -0.51 4.01 4.02 1yt3A1 LYS 273 H -0.02 0.24 -0.16 -0.55 8.42 7.93 1yt3A1 LYS 273 HA -0.05 0.02 0.36 -0.75 4.32 3.91 1yt3A1 LYS 273 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 1yt3A1 LYS 273 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 1yt3A1 LYS 273 HG2 -0.03 0.02 -0.26 -0.04 1.46 1.15 1yt3A1 LYS 273 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1yt3A1 LYS 273 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 1yt3A1 LYS 273 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.64 1yt3A1 LYS 273 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1yt3A1 LYS 273 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1yt3A1 THR 274 H -0.07 0.16 -0.29 -0.55 8.28 7.53 1yt3A1 THR 274 HA -0.16 0.04 0.38 -0.75 4.39 3.89 1yt3A1 THR 274 HB -0.40 0.13 0.13 -0.04 4.32 4.14 1yt3A1 THR 274 HG23 -0.81 -0.00 -0.10 -0.04 1.22 0.26 1yt3A1 LEU 275 H -0.26 0.66 -0.07 -0.55 8.37 8.15 1yt3A1 LEU 275 HA -0.36 0.02 0.37 -0.75 4.35 3.62 1yt3A1 LEU 275 HB2 -0.11 0.09 0.08 -0.04 1.64 1.66 1yt3A1 LEU 275 HB3 -0.11 -0.03 -0.05 -0.04 1.64 1.41 1yt3A1 LEU 275 HG -0.29 0.18 -0.04 -0.04 1.64 1.44 1yt3A1 LEU 275 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.74 1yt3A1 LEU 275 HD23 -0.27 -0.01 -0.05 -0.04 0.89 0.51 1yt3A1 LEU 276 H -0.11 0.54 -0.17 -0.55 8.37 8.08 1yt3A1 LEU 276 HA -0.07 0.11 0.37 -0.75 4.35 4.00 1yt3A1 LEU 276 HB2 -0.06 0.09 0.05 -0.04 1.64 1.68 1yt3A1 LEU 276 HB3 -0.05 -0.00 -0.08 -0.04 1.64 1.47 1yt3A1 LEU 276 HG -0.05 0.16 -0.08 -0.04 1.64 1.63 1yt3A1 LEU 276 HD13 -0.04 -0.04 -0.34 -0.04 0.93 0.48 1yt3A1 LEU 276 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.49 1yt3A1 ALA 277 H -0.11 0.47 -0.23 -0.55 8.40 7.98 1yt3A1 ALA 277 HA -0.06 0.01 0.45 -0.75 4.34 3.99 1yt3A1 ALA 277 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 1yt3A1 LEU 278 H -0.15 0.54 -0.14 -0.55 8.37 8.06 1yt3A1 LEU 278 HA -0.07 0.01 0.44 -0.75 4.35 3.97 1yt3A1 LEU 278 HB2 -0.16 0.13 0.12 -0.04 1.64 1.70 1yt3A1 LEU 278 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.43 1yt3A1 LEU 278 HG -0.26 0.19 0.03 -0.04 1.64 1.56 1yt3A1 LEU 278 HD13 -0.31 -0.03 -0.12 -0.04 0.93 0.43 1yt3A1 LEU 278 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 1yt3A1 VAL 279 H -0.09 0.46 -0.21 -0.55 8.24 7.86 1yt3A1 VAL 279 HA -0.07 0.01 0.42 -0.75 4.13 3.73 1yt3A1 VAL 279 HB -0.07 0.13 0.16 -0.04 2.12 2.31 1yt3A1 VAL 279 HG13 -0.06 0.01 -0.21 -0.04 0.97 0.68 1yt3A1 VAL 279 HG23 -0.07 0.03 0.00 -0.04 0.95 0.87 1yt3A1 GLU 280 H -0.06 0.50 -0.16 -0.55 8.60 8.33 1yt3A1 GLU 280 HA -0.04 0.03 0.40 -0.75 4.29 3.92 1yt3A1 GLU 280 HB2 -0.04 0.04 0.13 -0.04 2.09 2.17 1yt3A1 GLU 280 HB3 -0.04 0.09 0.16 -0.04 1.99 2.16 1yt3A1 GLU 280 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.22 1yt3A1 GLU 280 HG3 -0.03 -0.01 -0.14 -0.04 2.34 2.12 1yt3A1 LYS 281 H -0.05 0.54 -0.22 -0.55 8.42 8.14 1yt3A1 LYS 281 HA -0.03 -0.01 0.37 -0.75 4.32 3.90 1yt3A1 LYS 281 HB2 -0.03 0.00 0.10 -0.04 1.87 1.90 1yt3A1 LYS 281 HB3 -0.04 0.13 0.18 -0.04 1.79 2.01 1yt3A1 LYS 281 HG2 -0.03 0.02 -0.23 -0.04 1.46 1.18 1yt3A1 LYS 281 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.36 1yt3A1 LYS 281 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1yt3A1 LYS 281 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1yt3A1 LYS 281 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1yt3A1 LYS 281 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1yt3A1 ALA 282 H -0.05 0.52 -0.19 -0.55 8.40 8.13 1yt3A1 ALA 282 HA -0.06 0.01 0.39 -0.75 4.34 3.93 1yt3A1 ALA 282 HB3 -0.07 0.03 0.05 -0.04 1.41 1.37 1yt3A1 GLN 283 H -0.05 0.38 -0.32 -0.55 8.47 7.93 1yt3A1 GLN 283 HA -0.05 -0.01 0.45 -0.75 4.36 3.99 1yt3A1 GLN 283 HB2 -0.04 0.14 0.19 -0.04 2.15 2.40 1yt3A1 GLN 283 HB3 -0.04 -0.10 0.03 -0.04 2.02 1.87 1yt3A1 GLN 283 HG2 -0.06 0.25 0.05 -0.04 2.40 2.60 1yt3A1 GLN 283 HG3 -0.04 -0.08 -0.06 -0.04 2.39 2.17 1yt3A1 GLN 283 HE21 -0.05 -0.05 -0.01 -0.04 6.97 6.82 1yt3A1 GLN 283 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.62 1yt3A1 THR 284 H -0.04 0.39 -0.25 -0.55 8.28 7.83 1yt3A1 THR 284 HA -0.03 0.10 0.74 -0.75 4.39 4.45 1yt3A1 THR 284 HB -0.02 -0.10 0.12 -0.04 4.32 4.28 1yt3A1 THR 284 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 1yt3A1 LEU 285 H -0.04 0.23 -0.43 -0.55 8.37 7.59 1yt3A1 LEU 285 HA -0.02 0.01 0.44 -0.75 4.35 4.02 1yt3A1 LEU 285 HB2 -0.05 0.16 0.09 -0.04 1.64 1.81 1yt3A1 LEU 285 HB3 -0.04 -0.00 -0.10 -0.04 1.64 1.46 1yt3A1 LEU 285 HG -0.04 0.32 0.00 -0.04 1.64 1.89 1yt3A1 LEU 285 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1yt3A1 LEU 285 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 1yt3A1 PRO 286 HA -0.02 0.09 0.56 -0.51 4.44 4.56 1yt3A1 PRO 286 HB2 -0.01 -0.10 0.04 -0.04 2.28 2.16 1yt3A1 PRO 286 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 1yt3A1 PRO 286 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.97 1yt3A1 PRO 286 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1yt3A1 PRO 286 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1yt3A1 PRO 286 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 1yt3A1 GLU 287 H -0.02 0.16 0.17 -0.55 8.60 8.37 1yt3A1 GLU 287 HA -0.03 0.13 0.35 -0.75 4.29 3.99 1yt3A1 GLU 287 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.13 1yt3A1 GLU 287 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 1yt3A1 GLU 287 HG2 -0.03 0.03 0.07 -0.04 2.34 2.37 1yt3A1 GLU 287 HG3 -0.02 0.04 0.11 -0.04 2.34 2.43 1yt3A1 ASP 288 H -0.01 0.04 -0.30 -0.55 8.40 7.58 1yt3A1 ASP 288 HA -0.01 0.13 0.43 -0.75 4.63 4.43 1yt3A1 ASP 288 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 1yt3A1 ASP 288 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.68 1yt3A1 ALA 289 H -0.02 0.50 -0.59 -0.55 8.40 7.74 1yt3A1 ALA 289 HA -0.01 0.14 0.81 -0.75 4.34 4.52 1yt3A1 ALA 289 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 1yt3A1 LEU 290 H -0.03 0.27 -0.14 -0.55 8.37 7.93 1yt3A1 LEU 290 HA -0.08 0.07 0.54 -0.75 4.35 4.13 1yt3A1 LEU 290 HB2 -0.05 0.08 0.10 -0.04 1.64 1.74 1yt3A1 LEU 290 HB3 -0.07 0.03 0.02 -0.04 1.64 1.57 1yt3A1 LEU 290 HG -0.04 -0.02 -0.11 -0.04 1.64 1.43 1yt3A1 LEU 290 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1yt3A1 LEU 290 HD23 -0.07 0.03 -0.10 -0.04 0.89 0.71 1yt3A1 PRO 291 HA -0.06 0.08 0.51 -0.51 4.44 4.45 1yt3A1 PRO 291 HB2 -0.33 0.10 -0.05 -0.04 2.28 1.96 1yt3A1 PRO 291 HB3 -0.28 0.01 0.05 -0.04 2.02 1.75 1yt3A1 PRO 291 HG2 -0.24 0.01 -0.09 -0.04 2.03 1.66 1yt3A1 PRO 291 HG3 -0.42 -0.00 -0.21 -0.04 2.03 1.36 1yt3A1 PRO 291 HD2 -0.14 0.07 0.21 -0.04 3.68 3.78 1yt3A1 PRO 291 HD3 -0.17 0.16 0.20 -0.04 3.65 3.80 1yt3A1 GLN 292 H 0.01 0.08 0.11 -0.55 8.47 8.13 1yt3A1 GLN 292 HA -0.00 0.10 0.59 -0.75 4.36 4.30 1yt3A1 GLN 292 HB2 0.06 -0.06 0.11 -0.04 2.15 2.22 1yt3A1 GLN 292 HB3 0.05 0.13 -0.00 -0.04 2.02 2.15 1yt3A1 GLN 292 HG2 0.02 0.00 -0.02 -0.04 2.40 2.36 1yt3A1 GLN 292 HG3 0.03 -0.02 0.01 -0.04 2.39 2.38 1yt3A1 GLN 292 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.87 1yt3A1 GLN 292 HE22 -0.00 0.05 -0.07 -0.04 7.69 7.63 1yt3A1 PRO 293 HA 0.04 0.02 0.37 -0.51 4.44 4.36 1yt3A1 PRO 293 HB2 0.06 0.14 0.03 -0.04 2.28 2.47 1yt3A1 PRO 293 HB3 0.02 -0.09 0.12 -0.04 2.02 2.04 1yt3A1 PRO 293 HG2 0.04 0.06 0.02 -0.04 2.03 2.10 1yt3A1 PRO 293 HG3 0.02 -0.02 0.07 -0.04 2.03 2.06 1yt3A1 PRO 293 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 1yt3A1 PRO 293 HD3 -0.00 0.09 0.21 -0.04 3.65 3.91 1yt3A1 MET 294 H 0.17 0.11 0.14 -0.55 8.47 8.34 1yt3A1 MET 294 HA 0.18 0.18 0.58 -0.75 4.52 4.71 1yt3A1 MET 294 HB2 0.33 -0.07 0.04 -0.04 2.15 2.40 1yt3A1 MET 294 HB3 0.25 -0.01 -0.02 -0.04 2.03 2.21 1yt3A1 MET 294 HG2 0.49 0.07 -0.04 -0.04 2.63 3.11 1yt3A1 MET 294 HG3 0.34 0.02 -0.03 -0.04 2.56 2.86 1yt3A1 MET 294 HE3 0.19 0.03 -0.04 -0.04 2.10 2.23 1yt3A1 LEU 295 H 0.09 0.31 0.15 -0.55 8.37 8.37 1yt3A1 LEU 295 HA 0.03 0.13 0.83 -0.75 4.35 4.59 1yt3A1 LEU 295 HB2 0.02 0.05 0.22 -0.04 1.64 1.89 1yt3A1 LEU 295 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.52 1yt3A1 LEU 295 HG 0.05 0.07 -0.10 -0.04 1.64 1.62 1yt3A1 LEU 295 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1yt3A1 LEU 295 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1yt3A1 ASN 296 H -0.06 0.25 0.02 -0.55 8.53 8.20 1yt3A1 ASN 296 HA -0.42 0.01 0.43 -0.75 4.76 4.02 1yt3A1 ASN 296 HB2 -0.71 0.11 0.05 -0.04 2.88 2.29 1yt3A1 ASN 296 HB3 -0.49 0.01 0.12 -0.04 2.79 2.38 1yt3A1 ASN 296 HD21 -0.95 0.01 -0.07 -0.04 7.03 5.98 1yt3A1 ASN 296 HD22 -0.85 0.07 -0.06 -0.04 7.74 6.85 1yt3A1 LEU 297 H -0.28 0.19 0.23 -0.55 8.37 7.98 1yt3A1 LEU 297 HA -0.18 0.16 0.33 -0.75 4.35 3.91 1yt3A1 LEU 297 HB2 -0.09 0.11 0.13 -0.04 1.64 1.75 1yt3A1 LEU 297 HB3 -0.31 -0.11 0.13 -0.04 1.64 1.31 1yt3A1 LEU 297 HG -0.66 -0.04 -0.24 -0.04 1.64 0.65 1yt3A1 LEU 297 HD13 0.36 0.01 -0.10 -0.04 0.93 1.16 1yt3A1 LEU 297 HD23 0.10 -0.00 0.01 -0.04 0.89 0.95 1yt3A1 MET 298 H -0.55 0.06 -0.20 -0.55 8.47 7.23 1yt3A1 MET 298 HA -0.95 0.02 0.30 -0.75 4.52 3.14 1yt3A1 MET 298 HB2 -0.45 0.00 -0.02 -0.04 2.15 1.64 1yt3A1 MET 298 HB3 -0.24 0.02 0.00 -0.04 2.03 1.78 1yt3A1 MET 298 HG2 -0.23 0.02 0.00 -0.04 2.63 2.38 1yt3A1 MET 298 HG3 -0.34 -0.00 0.01 -0.04 2.56 2.19 1yt3A1 MET 298 HE3 -0.21 0.01 -0.03 -0.04 2.10 1.83 1yt3A1 ASP 299 H -0.36 0.39 -0.54 -0.55 8.40 7.35 1yt3A1 ASP 299 HA -0.14 0.12 0.75 -0.75 4.63 4.61 1yt3A1 ASP 299 HB2 -0.19 0.10 0.05 -0.04 2.71 2.63 1yt3A1 ASP 299 HB3 -0.10 -0.01 0.14 -0.04 2.70 2.69 1yt3A1 MET 300 H -0.29 0.49 -0.23 -0.55 8.47 7.89 1yt3A1 MET 300 HA -0.32 0.14 0.62 -0.75 4.52 4.20 1yt3A1 MET 300 HB2 -0.50 0.00 0.03 -0.04 2.15 1.64 1yt3A1 MET 300 HB3 -0.60 0.04 0.12 -0.04 2.03 1.55 1yt3A1 MET 300 HG2 -2.70 -0.02 -0.06 -0.04 2.63 -0.19 1yt3A1 MET 300 HG3 -1.52 0.07 -0.35 -0.04 2.56 0.72 1yt3A1 MET 300 HE3 -0.46 0.00 -0.00 -0.04 2.10 1.59 1yt3A1 PRO 301 HA -0.05 -0.07 0.48 -0.51 4.44 4.29 1yt3A1 PRO 301 HB2 -0.07 0.00 0.13 -0.04 2.28 2.30 1yt3A1 PRO 301 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1yt3A1 PRO 301 HG2 -0.09 0.04 0.11 -0.04 2.03 2.05 1yt3A1 PRO 301 HG3 -0.08 0.03 0.09 -0.04 2.03 2.04 1yt3A1 PRO 301 HD2 -0.28 0.00 0.22 -0.04 3.68 3.58 1yt3A1 PRO 301 HD3 -0.19 0.25 0.30 -0.04 3.65 3.97 1yt3A1 GLY 302 H 0.07 0.07 0.21 -0.55 8.43 8.23 1yt3A1 GLY 302 HA2 0.24 -0.06 0.36 -0.51 4.01 4.04 1yt3A1 GLY 302 HA3 0.40 0.29 0.63 -0.51 4.01 4.82 1yt3A1 TYR 303 H 0.12 0.59 -0.16 -0.55 8.29 8.29 1yt3A1 TYR 303 HA 0.40 0.09 0.30 -0.75 4.56 4.60 1yt3A1 TYR 303 HB2 -0.05 0.23 0.07 -0.04 3.06 3.27 1yt3A1 TYR 303 HB3 -0.03 0.02 0.14 -0.04 2.98 3.08 1yt3A1 TYR 303 HD2 0.17 0.06 -0.05 -0.04 7.15 7.28 1yt3A1 TYR 303 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1yt3A1 ARG 304 H 0.10 0.18 -0.03 -0.55 8.46 8.16 1yt3A1 ARG 304 HA -0.29 0.05 0.42 -0.75 4.34 3.77 1yt3A1 ARG 304 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 1yt3A1 ARG 304 HB3 -0.02 0.02 -0.00 -0.04 1.80 1.76 1yt3A1 ARG 304 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.65 1yt3A1 ARG 304 HG3 0.13 0.04 0.08 -0.04 1.67 1.88 1yt3A1 ARG 304 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1yt3A1 ARG 304 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 1yt3A1 LYS 305 H 0.08 0.08 -0.30 -0.55 8.42 7.73 1yt3A1 LYS 305 HA 0.07 0.04 0.42 -0.75 4.32 4.09 1yt3A1 LYS 305 HB2 0.13 -0.05 0.08 -0.04 1.87 1.99 1yt3A1 LYS 305 HB3 0.29 0.13 0.10 -0.04 1.79 2.27 1yt3A1 LYS 305 HG2 0.31 0.04 -0.18 -0.04 1.46 1.58 1yt3A1 LYS 305 HG3 0.13 -0.04 0.03 -0.04 1.46 1.54 1yt3A1 LYS 305 HD2 0.11 -0.04 0.01 -0.04 1.69 1.73 1yt3A1 LYS 305 HD3 0.22 0.07 -0.00 -0.04 1.68 1.93 1yt3A1 LYS 305 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1yt3A1 LYS 305 HE3 0.06 0.04 -0.03 -0.04 2.99 3.02 1yt3A1 ALA 306 H -0.02 0.66 -0.09 -0.55 8.40 8.41 1yt3A1 ALA 306 HA -0.41 0.04 0.40 -0.75 4.34 3.62 1yt3A1 ALA 306 HB3 -0.64 0.03 0.05 -0.04 1.41 0.81 1yt3A1 PHE 307 H -0.12 0.68 -0.08 -0.55 8.34 8.27 1yt3A1 PHE 307 HA -0.20 -0.00 0.36 -0.75 4.62 4.03 1yt3A1 PHE 307 HB2 -0.70 0.12 0.09 -0.04 3.15 2.61 1yt3A1 PHE 307 HB3 -0.32 0.06 0.11 -0.04 3.06 2.87 1yt3A1 PHE 307 HD2 -0.12 0.04 -0.18 -0.04 7.28 6.99 1yt3A1 PHE 307 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1yt3A1 PHE 307 HZ -0.01 -0.09 0.01 -0.04 7.32 7.18 1yt3A1 LYS 308 H 0.05 0.56 -0.14 -0.55 8.42 8.34 1yt3A1 LYS 308 HA 0.07 -0.03 0.41 -0.75 4.32 4.02 1yt3A1 LYS 308 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1yt3A1 LYS 308 HB3 0.03 0.15 0.16 -0.04 1.79 2.09 1yt3A1 LYS 308 HG2 0.02 0.00 -0.19 -0.04 1.46 1.25 1yt3A1 LYS 308 HG3 0.03 -0.06 0.03 -0.04 1.46 1.43 1yt3A1 LYS 308 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1yt3A1 LYS 308 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1yt3A1 LYS 308 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1yt3A1 LYS 308 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1yt3A1 ALA 309 H -0.02 0.55 -0.21 -0.55 8.40 8.18 1yt3A1 ALA 309 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 1yt3A1 ALA 309 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1yt3A1 ILE 310 H -0.17 0.66 -0.13 -0.55 8.25 8.07 1yt3A1 ILE 310 HA -0.14 0.03 0.45 -0.75 4.18 3.76 1yt3A1 ILE 310 HB -0.36 0.09 0.15 -0.04 1.89 1.73 1yt3A1 ILE 310 HG12 -0.23 0.25 0.06 -0.04 1.49 1.53 1yt3A1 ILE 310 HG13 -0.26 0.00 -0.04 -0.04 1.21 0.87 1yt3A1 ILE 310 HG23 -0.25 -0.03 -0.12 -0.04 0.93 0.49 1yt3A1 ILE 310 HD13 -0.18 -0.01 -0.03 -0.04 0.88 0.62 1yt3A1 LYS 311 H -0.23 0.64 -0.09 -0.55 8.42 8.19 1yt3A1 LYS 311 HA -0.17 -0.02 0.38 -0.75 4.32 3.76 1yt3A1 LYS 311 HB2 -0.06 0.15 0.16 -0.04 1.87 2.09 1yt3A1 LYS 311 HB3 -0.05 -0.07 0.00 -0.04 1.79 1.64 1yt3A1 LYS 311 HG2 -0.53 0.19 0.05 -0.04 1.46 1.14 1yt3A1 LYS 311 HG3 0.05 -0.06 -0.04 -0.04 1.46 1.38 1yt3A1 LYS 311 HD2 -0.20 0.00 -0.03 -0.04 1.69 1.42 1yt3A1 LYS 311 HD3 -0.25 -0.07 -0.06 -0.04 1.68 1.27 1yt3A1 LYS 311 HE2 0.09 -0.01 -0.03 -0.04 2.99 3.00 1yt3A1 LYS 311 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1yt3A1 SER 312 H -0.06 0.57 -0.24 -0.55 8.46 8.18 1yt3A1 SER 312 HA -0.03 -0.02 0.43 -0.75 4.49 4.13 1yt3A1 SER 312 HB2 -0.01 0.02 0.12 -0.04 3.95 4.03 1yt3A1 SER 312 HB3 -0.02 0.19 0.18 -0.04 3.93 4.23 1yt3A1 LEU 313 H -0.06 0.51 -0.16 -0.55 8.37 8.12 1yt3A1 LEU 313 HA -0.03 0.00 0.44 -0.75 4.35 4.02 1yt3A1 LEU 313 HB2 -0.05 0.05 0.12 -0.04 1.64 1.72 1yt3A1 LEU 313 HB3 -0.08 0.13 0.19 -0.04 1.64 1.84 1yt3A1 LEU 313 HG -0.05 -0.02 -0.22 -0.04 1.64 1.31 1yt3A1 LEU 313 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.89 1yt3A1 LEU 313 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.62 1yt3A1 ILE 314 H -0.08 0.68 -0.09 -0.55 8.25 8.21 1yt3A1 ILE 314 HA -0.05 0.01 0.36 -0.75 4.18 3.75 1yt3A1 ILE 314 HB -0.09 0.12 0.14 -0.04 1.89 2.03 1yt3A1 ILE 314 HG12 -0.14 0.39 0.03 -0.04 1.49 1.73 1yt3A1 ILE 314 HG13 -0.15 -0.07 -0.08 -0.04 1.21 0.86 1yt3A1 ILE 314 HG23 -0.07 -0.02 -0.05 -0.04 0.93 0.76 1yt3A1 ILE 314 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 1yt3A1 THR 315 H -0.04 0.51 -0.26 -0.55 8.28 7.94 1yt3A1 THR 315 HA -0.02 -0.05 0.45 -0.75 4.39 4.02 1yt3A1 THR 315 HB -0.02 0.22 0.20 -0.04 4.32 4.68 1yt3A1 THR 315 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.09 1yt3A1 ASP 316 H -0.01 0.47 -0.12 -0.55 8.40 8.20 1yt3A1 ASP 316 HA 0.00 -0.00 0.44 -0.75 4.63 4.32 1yt3A1 ASP 316 HB2 0.00 0.13 0.19 -0.04 2.71 2.99 1yt3A1 ASP 316 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 1yt3A1 VAL 317 H 0.02 0.61 -0.06 -0.55 8.24 8.26 1yt3A1 VAL 317 HA 0.13 0.03 0.44 -0.75 4.13 3.98 1yt3A1 VAL 317 HB 0.04 0.07 0.12 -0.04 2.12 2.30 1yt3A1 VAL 317 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.01 1yt3A1 VAL 317 HG23 0.03 0.07 0.01 -0.04 0.95 1.02 1yt3A1 SER 318 H 0.03 0.60 -0.19 -0.55 8.46 8.36 1yt3A1 SER 318 HA 0.07 0.03 0.40 -0.75 4.49 4.23 1yt3A1 SER 318 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.89 1yt3A1 SER 318 HB3 0.00 0.14 0.26 -0.04 3.93 4.29 1yt3A1 GLU 319 H 0.02 0.52 -0.06 -0.55 8.60 8.54 1yt3A1 GLU 319 HA 0.02 0.01 0.49 -0.75 4.29 4.06 1yt3A1 GLU 319 HB2 0.01 0.07 0.12 -0.04 2.09 2.24 1yt3A1 GLU 319 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 1yt3A1 GLU 319 HG2 0.00 -0.09 0.04 -0.04 2.34 2.26 1yt3A1 GLU 319 HG3 0.00 0.46 0.19 -0.04 2.34 2.95 1yt3A1 THR 320 H 0.03 0.42 -0.23 -0.55 8.28 7.95 1yt3A1 THR 320 HA -0.04 0.04 0.51 -0.75 4.39 4.14 1yt3A1 THR 320 HB -0.08 0.06 0.20 -0.04 4.32 4.46 1yt3A1 THR 320 HG23 -0.27 -0.02 -0.06 -0.04 1.22 0.82 1yt3A1 HIS 321 H 0.17 0.59 0.02 -0.55 8.41 8.64 1yt3A1 HIS 321 HA 0.19 0.15 0.74 -0.75 4.63 4.96 1yt3A1 HIS 321 HB2 0.26 0.07 0.06 -0.04 3.26 3.61 1yt3A1 HIS 321 HB3 0.64 -0.03 0.08 -0.04 3.20 3.85 1yt3A1 HIS 321 HD2 0.13 0.02 0.03 -0.04 6.97 7.10 1yt3A1 HIS 321 HE1 0.08 0.04 0.06 -0.04 7.75 7.89 1yt3A1 LYS 322 H 0.13 0.18 -0.46 -0.55 8.42 7.71 1yt3A1 LYS 322 HA 0.08 0.01 0.32 -0.75 4.32 3.97 1yt3A1 LYS 322 HB2 0.23 0.17 0.08 -0.04 1.87 2.32 1yt3A1 LYS 322 HB3 0.11 -0.09 0.16 -0.04 1.79 1.92 1yt3A1 LYS 322 HG2 0.10 0.08 -0.36 -0.04 1.46 1.23 1yt3A1 LYS 322 HG3 0.08 -0.06 -0.05 -0.04 1.46 1.38 1yt3A1 LYS 322 HD2 0.04 -0.11 0.03 -0.04 1.69 1.61 1yt3A1 LYS 322 HD3 0.05 0.12 0.06 -0.04 1.68 1.87 1yt3A1 LYS 322 HE2 0.02 0.13 0.06 -0.04 2.99 3.16 1yt3A1 LYS 322 HE3 0.02 -0.10 0.02 -0.04 2.99 2.90 1yt3A1 ILE 323 H 0.06 0.45 0.08 -0.55 8.25 8.30 1yt3A1 ILE 323 HA -0.21 0.17 0.76 -0.75 4.18 4.14 1yt3A1 ILE 323 HB -0.41 0.19 -0.20 -0.04 1.89 1.43 1yt3A1 ILE 323 HG12 -0.36 -0.02 -0.12 -0.04 1.49 0.95 1yt3A1 ILE 323 HG13 -0.75 0.04 0.09 -0.04 1.21 0.55 1yt3A1 ILE 323 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.74 1yt3A1 ILE 323 HD13 -0.89 -0.01 -0.09 -0.04 0.88 -0.15 1yt3A1 SER 324 H -0.24 0.21 0.10 -0.55 8.46 7.99 1yt3A1 SER 324 HA -0.09 0.09 0.43 -0.75 4.49 4.16 1yt3A1 SER 324 HB2 -0.11 0.00 0.06 -0.04 3.95 3.87 1yt3A1 SER 324 HB3 -0.14 0.19 0.10 -0.04 3.93 4.04 1yt3A1 ALA 325 H -0.05 0.18 0.21 -0.55 8.40 8.19 1yt3A1 ALA 325 HA -0.04 0.18 0.46 -0.75 4.34 4.18 1yt3A1 ALA 325 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1yt3A1 GLU 326 H -0.06 0.05 -0.14 -0.55 8.60 7.91 1yt3A1 GLU 326 HA -0.04 0.18 0.34 -0.75 4.29 4.02 1yt3A1 GLU 326 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.06 1yt3A1 GLU 326 HB3 -0.04 0.00 0.08 -0.04 1.99 1.99 1yt3A1 GLU 326 HG2 -0.08 -0.06 -0.02 -0.04 2.34 2.14 1yt3A1 GLU 326 HG3 -0.06 0.08 -0.36 -0.04 2.34 1.96 1yt3A1 LEU 327 H -0.10 0.07 -0.46 -0.55 8.37 7.33 1yt3A1 LEU 327 HA -0.04 0.02 0.40 -0.75 4.35 3.97 1yt3A1 LEU 327 HB2 -0.25 -0.09 0.02 -0.04 1.64 1.27 1yt3A1 LEU 327 HB3 -0.23 0.20 0.02 -0.04 1.64 1.58 1yt3A1 LEU 327 HG -0.30 0.04 -0.19 -0.04 1.64 1.15 1yt3A1 LEU 327 HD13 -0.23 -0.02 -0.00 -0.04 0.93 0.64 1yt3A1 LEU 327 HD23 -1.53 0.01 -0.14 -0.04 0.89 -0.82 1yt3A1 LEU 328 H -0.04 0.35 -0.23 -0.55 8.37 7.90 1yt3A1 LEU 328 HA -0.03 0.01 0.35 -0.75 4.35 3.93 1yt3A1 LEU 328 HB2 -0.05 0.05 0.15 -0.04 1.64 1.75 1yt3A1 LEU 328 HB3 -0.09 -0.05 -0.04 -0.04 1.64 1.42 1yt3A1 LEU 328 HG 0.00 0.10 -0.12 -0.04 1.64 1.58 1yt3A1 LEU 328 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.75 1yt3A1 LEU 328 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.84 1yt3A1 ALA 329 H -0.07 0.59 -0.17 -0.55 8.40 8.21 1yt3A1 ALA 329 HA -0.10 -0.01 0.54 -0.75 4.34 4.02 1yt3A1 ALA 329 HB3 -0.14 0.02 -0.13 -0.04 1.41 1.11 1yt3A1 SER 330 H -0.06 0.06 0.12 -0.55 8.46 8.04 1yt3A1 SER 330 HA -0.01 0.24 0.76 -0.75 4.49 4.72 1yt3A1 SER 330 HB2 0.01 -0.05 0.17 -0.04 3.95 4.04 1yt3A1 SER 330 HB3 -0.01 0.20 0.09 -0.04 3.93 4.17 1yt3A1 ARG 331 H 0.05 0.21 0.16 -0.55 8.46 8.34 1yt3A1 ARG 331 HA 0.19 0.13 0.41 -0.75 4.34 4.33 1yt3A1 ARG 331 HB2 0.19 0.07 0.13 -0.04 1.90 2.26 1yt3A1 ARG 331 HB3 0.10 -0.03 0.15 -0.04 1.80 1.97 1yt3A1 ARG 331 HG2 0.14 0.00 -0.18 -0.04 1.67 1.59 1yt3A1 ARG 331 HG3 0.36 0.01 0.03 -0.04 1.67 2.03 1yt3A1 ARG 331 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1yt3A1 ARG 331 HD3 0.05 0.03 0.01 -0.04 3.22 3.26 1yt3A1 ARG 332 H 0.04 0.08 -0.14 -0.55 8.46 7.90 1yt3A1 ARG 332 HA 0.05 0.12 0.35 -0.75 4.34 4.10 1yt3A1 ARG 332 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 1yt3A1 ARG 332 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 1yt3A1 ARG 332 HG2 0.00 -0.00 -0.30 -0.04 1.67 1.32 1yt3A1 ARG 332 HG3 0.01 0.05 -0.00 -0.04 1.67 1.68 1yt3A1 ARG 332 HD2 -0.00 0.07 -0.04 -0.04 3.22 3.20 1yt3A1 ARG 332 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1yt3A1 GLN 333 H -0.01 0.05 -0.28 -0.55 8.47 7.68 1yt3A1 GLN 333 HA -0.04 0.06 0.47 -0.75 4.36 4.09 1yt3A1 GLN 333 HB2 -0.08 0.01 0.15 -0.04 2.15 2.19 1yt3A1 GLN 333 HB3 -0.11 0.02 0.04 -0.04 2.02 1.92 1yt3A1 GLN 333 HG2 -0.06 0.01 0.02 -0.04 2.40 2.33 1yt3A1 GLN 333 HG3 -0.03 -0.10 0.02 -0.04 2.39 2.24 1yt3A1 GLN 333 HE21 -0.03 0.14 -0.03 -0.04 6.97 7.01 1yt3A1 GLN 333 HE22 -0.05 -0.05 -0.02 -0.04 7.69 7.53 1yt3A1 ILE 334 H -0.05 0.47 -0.17 -0.55 8.25 7.95 1yt3A1 ILE 334 HA -0.14 0.06 0.44 -0.75 4.18 3.79 1yt3A1 ILE 334 HB -0.16 0.04 0.13 -0.04 1.89 1.86 1yt3A1 ILE 334 HG12 -0.28 0.01 -0.07 -0.04 1.49 1.10 1yt3A1 ILE 334 HG13 -0.20 0.07 -0.09 -0.04 1.21 0.96 1yt3A1 ILE 334 HG23 -0.51 0.00 -0.11 -0.04 0.93 0.27 1yt3A1 ILE 334 HD13 -0.53 0.00 -0.14 -0.04 0.88 0.16 1yt3A1 ASN 335 H 0.12 0.61 -0.09 -0.55 8.53 8.62 1yt3A1 ASN 335 HA 0.25 0.03 0.38 -0.75 4.76 4.67 1yt3A1 ASN 335 HB2 0.11 0.09 0.13 -0.04 2.88 3.18 1yt3A1 ASN 335 HB3 0.11 -0.02 0.01 -0.04 2.79 2.84 1yt3A1 ASN 335 HD21 0.14 -0.04 -0.04 -0.04 7.03 7.04 1yt3A1 ASN 335 HD22 0.10 -0.02 -0.06 -0.04 7.74 7.72 1yt3A1 GLN 336 H 0.03 0.40 -0.30 -0.55 8.47 8.06 1yt3A1 GLN 336 HA 0.06 0.06 0.40 -0.75 4.36 4.12 1yt3A1 GLN 336 HB2 -0.00 0.08 0.12 -0.04 2.15 2.31 1yt3A1 GLN 336 HB3 -0.03 0.06 0.20 -0.04 2.02 2.21 1yt3A1 GLN 336 HG2 -0.03 -0.00 -0.14 -0.04 2.40 2.19 1yt3A1 GLN 336 HG3 0.00 0.06 0.02 -0.04 2.39 2.43 1yt3A1 GLN 336 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 1yt3A1 GLN 336 HE22 -0.02 0.07 -0.03 -0.04 7.69 7.67 1yt3A1 LEU 337 H -0.02 0.46 -0.19 -0.55 8.37 8.07 1yt3A1 LEU 337 HA 0.01 0.02 0.47 -0.75 4.35 4.09 1yt3A1 LEU 337 HB2 -0.14 -0.11 0.11 -0.04 1.64 1.47 1yt3A1 LEU 337 HB3 -0.08 0.19 0.18 -0.04 1.64 1.88 1yt3A1 LEU 337 HG -0.05 0.04 -0.25 -0.04 1.64 1.34 1yt3A1 LEU 337 HD13 -0.14 -0.02 -0.00 -0.04 0.93 0.72 1yt3A1 LEU 337 HD23 -0.19 -0.00 -0.07 -0.04 0.89 0.58 1yt3A1 LEU 338 H 0.06 0.43 -0.13 -0.55 8.37 8.19 1yt3A1 LEU 338 HA -0.13 0.09 0.50 -0.75 4.35 4.05 1yt3A1 LEU 338 HB2 0.25 0.01 0.10 -0.04 1.64 1.97 1yt3A1 LEU 338 HB3 0.27 0.01 -0.01 -0.04 1.64 1.87 1yt3A1 LEU 338 HG -0.06 0.08 -0.01 -0.04 1.64 1.61 1yt3A1 LEU 338 HD13 0.21 -0.03 -0.12 -0.04 0.93 0.95 1yt3A1 LEU 338 HD23 -0.50 0.01 -0.08 -0.04 0.89 0.28 1yt3A1 ASN 339 H 0.17 0.63 -0.11 -0.55 8.53 8.67 1yt3A1 ASN 339 HA 0.22 0.02 0.41 -0.75 4.76 4.66 1yt3A1 ASN 339 HB2 0.13 0.11 0.15 -0.04 2.88 3.22 1yt3A1 ASN 339 HB3 0.12 -0.01 -0.07 -0.04 2.79 2.80 1yt3A1 ASN 339 HD21 0.02 -0.10 -0.04 -0.04 7.03 6.87 1yt3A1 ASN 339 HD22 0.06 -0.01 -0.12 -0.04 7.74 7.63 1yt3A1 TRP 340 H 0.31 0.32 -0.39 -0.55 7.97 7.66 1yt3A1 TRP 340 HA 0.03 0.06 0.49 -0.75 4.62 4.44 1yt3A1 TRP 340 HB2 0.00 -0.01 0.13 -0.04 3.23 3.32 1yt3A1 TRP 340 HB3 -0.01 0.14 0.24 -0.04 3.23 3.56 1yt3A1 TRP 340 HD1 0.01 0.02 0.01 -0.04 7.22 7.23 1yt3A1 TRP 340 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.13 1yt3A1 TRP 340 HE3 -0.01 0.15 0.03 -0.04 7.59 7.73 1yt3A1 TRP 340 HZ2 0.05 -0.02 -0.02 -0.04 7.44 7.41 1yt3A1 TRP 340 HZ3 0.09 -0.01 -0.03 -0.04 7.13 7.14 1yt3A1 TRP 340 HH2 0.19 -0.02 -0.02 -0.04 7.19 7.30 1yt3A1 HIS 341 H 0.28 0.48 -0.01 -0.55 8.41 8.61 1yt3A1 HIS 341 HA -0.65 -0.01 0.38 -0.75 4.63 3.60 1yt3A1 HIS 341 HB2 -0.11 -0.01 0.14 -0.04 3.26 3.24 1yt3A1 HIS 341 HB3 -0.60 0.04 0.16 -0.04 3.20 2.76 1yt3A1 HIS 341 HD2 -1.78 -0.03 -0.16 -0.04 6.97 4.95 1yt3A1 HIS 341 HE1 -0.08 -0.02 -0.02 -0.04 7.75 7.59 1yt3A1 TRP 342 H 0.10 0.42 -0.28 -0.55 7.97 7.66 1yt3A1 TRP 342 HA -0.20 0.28 0.79 -0.75 4.62 4.74 1yt3A1 TRP 342 HB2 0.02 -0.00 0.05 -0.04 3.23 3.26 1yt3A1 TRP 342 HB3 -0.02 -0.04 0.09 -0.04 3.23 3.22 1yt3A1 TRP 342 HD1 -0.09 0.23 0.07 -0.04 7.22 7.38 1yt3A1 TRP 342 HE1 0.14 0.32 -0.02 -0.04 10.20 10.59 1yt3A1 TRP 342 HE3 0.09 -0.00 -0.10 -0.04 7.59 7.54 1yt3A1 TRP 342 HZ2 0.21 -0.00 -0.08 -0.04 7.44 7.52 1yt3A1 TRP 342 HZ3 0.26 -0.13 -0.09 -0.04 7.13 7.13 1yt3A1 TRP 342 HH2 0.04 -0.11 -0.38 -0.04 7.19 6.70 1yt3A1 LYS 343 H -0.06 0.33 -0.49 -0.55 8.42 7.65 1yt3A1 LYS 343 HA -0.01 0.02 0.38 -0.75 4.32 3.95 1yt3A1 LYS 343 HB2 -0.01 0.13 -0.11 -0.04 1.87 1.83 1yt3A1 LYS 343 HB3 -0.02 -0.10 0.16 -0.04 1.79 1.80 1yt3A1 LYS 343 HG2 -0.16 -0.02 0.05 -0.04 1.46 1.28 1yt3A1 LYS 343 HG3 -0.21 0.13 -0.14 -0.04 1.46 1.20 1yt3A1 LYS 343 HD2 -0.08 0.01 -0.05 -0.04 1.69 1.53 1yt3A1 LYS 343 HD3 -0.06 -0.06 -0.00 -0.04 1.68 1.51 1yt3A1 LYS 343 HE2 -0.10 -0.07 -0.00 -0.04 2.99 2.77 1yt3A1 LYS 343 HE3 -0.15 -0.03 0.00 -0.04 2.99 2.77 1yt3A1 LEU 344 H 0.12 0.46 -0.01 -0.55 8.37 8.40 1yt3A1 LEU 344 HA 0.06 0.17 0.57 -0.75 4.35 4.40 1yt3A1 LEU 344 HB2 0.10 -0.10 0.07 -0.04 1.64 1.67 1yt3A1 LEU 344 HB3 0.05 0.03 0.14 -0.04 1.64 1.81 1yt3A1 LEU 344 HG 0.26 0.01 -0.13 -0.04 1.64 1.73 1yt3A1 LEU 344 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1yt3A1 LEU 344 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1yt3A1 LYS 345 H 0.08 0.25 -0.17 -0.55 8.42 8.03 1yt3A1 LYS 345 HA 0.08 0.12 0.38 -0.75 4.32 4.14 1yt3A1 LYS 345 HB2 0.03 0.03 0.09 -0.04 1.87 1.98 1yt3A1 LYS 345 HB3 0.06 0.11 -0.16 -0.04 1.79 1.75 1yt3A1 LYS 345 HG2 0.07 -0.12 -0.21 -0.04 1.46 1.16 1yt3A1 LYS 345 HG3 0.05 0.08 -0.41 -0.04 1.46 1.14 1yt3A1 LYS 345 HD2 -0.01 0.05 -0.07 -0.04 1.69 1.62 1yt3A1 LYS 345 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.53 1yt3A1 LYS 345 HE2 0.04 -0.06 -0.09 -0.04 2.99 2.84 1yt3A1 LYS 345 HE3 0.03 0.03 -0.11 -0.04 2.99 2.89 1yt3A1 PRO 346 HA 0.06 0.07 0.52 -0.51 4.44 4.59 1yt3A1 PRO 346 HB2 0.04 0.00 -0.05 -0.04 2.28 2.23 1yt3A1 PRO 346 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 1yt3A1 PRO 346 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1yt3A1 PRO 346 HG3 0.07 0.04 0.06 -0.04 2.03 2.15 1yt3A1 PRO 346 HD2 0.05 0.09 0.20 -0.04 3.68 3.98 1yt3A1 PRO 346 HD3 0.09 0.16 0.10 -0.04 3.65 3.96 1yt3A1 GLN 347 H 0.08 0.28 0.16 -0.55 8.47 8.44 1yt3A1 GLN 347 HA 0.04 0.08 0.79 -0.75 4.36 4.51 1yt3A1 GLN 347 HB2 0.16 0.04 0.04 -0.04 2.15 2.35 1yt3A1 GLN 347 HB3 0.07 0.00 -0.01 -0.04 2.02 2.05 1yt3A1 GLN 347 HG2 0.06 -0.03 -0.16 -0.04 2.40 2.24 1yt3A1 GLN 347 HG3 0.10 0.13 -0.61 -0.04 2.39 1.96 1yt3A1 GLN 347 HE21 0.15 0.30 0.08 -0.04 6.97 7.46 1yt3A1 GLN 347 HE22 0.07 -0.07 -0.04 -0.04 7.69 7.61 1yt3A1 ASN 348 H 0.02 0.12 0.08 -0.55 8.53 8.20 1yt3A1 ASN 348 HA 0.04 0.10 0.45 -0.75 4.76 4.59 1yt3A1 ASN 348 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 1yt3A1 ASN 348 HB3 0.01 0.02 0.00 -0.04 2.79 2.79 1yt3A1 ASN 348 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1yt3A1 ASN 348 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1yt3A1 ASN 349 H 0.01 0.04 -0.07 -0.55 8.53 7.97 1yt3A1 ASN 349 HA 0.00 0.25 0.94 -0.75 4.76 5.20 1yt3A1 ASN 349 HB2 -0.03 0.01 -0.08 -0.04 2.88 2.74 1yt3A1 ASN 349 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.76 1yt3A1 ASN 349 HD21 -0.00 0.04 -0.09 -0.04 7.03 6.94 1yt3A1 ASN 349 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 1yt3A1 LEU 350 H -0.06 0.08 0.08 -0.55 8.37 7.92 1yt3A1 LEU 350 HA -0.29 0.14 0.41 -0.75 4.35 3.85 1yt3A1 LEU 350 HB2 -0.13 -0.08 0.07 -0.04 1.64 1.46 1yt3A1 LEU 350 HB3 -0.31 0.08 -0.10 -0.04 1.64 1.27 1yt3A1 LEU 350 HG -0.03 0.02 0.00 -0.04 1.64 1.60 1yt3A1 LEU 350 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1yt3A1 LEU 350 HD23 -0.26 0.02 -0.00 -0.04 0.89 0.61 1yt3A1 PRO 351 HA -0.19 0.03 0.33 -0.51 4.44 4.10 1yt3A1 PRO 351 HB2 -0.45 -0.08 0.00 -0.04 2.28 1.70 1yt3A1 PRO 351 HB3 -0.22 -0.02 -0.05 -0.04 2.02 1.68 1yt3A1 PRO 351 HG2 -0.71 0.09 0.09 -0.04 2.03 1.46 1yt3A1 PRO 351 HG3 -0.23 0.15 0.02 -0.04 2.03 1.94 1yt3A1 PRO 351 HD2 -1.32 0.09 0.13 -0.04 3.68 2.54 1yt3A1 PRO 351 HD3 -1.05 0.21 0.20 -0.04 3.65 2.97 1yt3A1 GLU 352 H -0.15 0.14 0.13 -0.55 8.60 8.17 1yt3A1 GLU 352 HA -0.17 0.11 0.36 -0.75 4.29 3.84 1yt3A1 GLU 352 HB2 -0.13 -0.07 0.12 -0.04 2.09 1.98 1yt3A1 GLU 352 HB3 -0.15 0.04 0.02 -0.04 1.99 1.86 1yt3A1 GLU 352 HG2 -0.07 0.02 0.02 -0.04 2.34 2.28 1yt3A1 GLU 352 HG3 -0.08 0.04 0.05 -0.04 2.34 2.31 1yt3A1 LEU 353 H -0.22 0.06 -0.22 -0.55 8.37 7.44 1yt3A1 LEU 353 HA -0.31 0.13 0.34 -0.75 4.35 3.76 1yt3A1 LEU 353 HB2 -0.23 -0.01 -0.04 -0.04 1.64 1.32 1yt3A1 LEU 353 HB3 -0.24 0.05 -0.04 -0.04 1.64 1.37 1yt3A1 LEU 353 HG -0.17 -0.08 -0.06 -0.04 1.64 1.29 1yt3A1 LEU 353 HD13 -0.18 -0.01 -0.17 -0.04 0.93 0.54 1yt3A1 LEU 353 HD23 -0.22 -0.03 0.01 -0.04 0.89 0.61 1yt3A1 ILE 354 H -0.31 0.30 -0.49 -0.55 8.25 7.20 1yt3A1 ILE 354 HA -0.24 0.16 0.88 -0.75 4.18 4.22 1yt3A1 ILE 354 HB -0.24 -0.01 0.17 -0.04 1.89 1.77 1yt3A1 ILE 354 HG12 -0.51 -0.09 -0.06 -0.04 1.49 0.78 1yt3A1 ILE 354 HG13 -0.39 0.07 -0.22 -0.04 1.21 0.63 1yt3A1 ILE 354 HG23 -0.46 -0.01 -0.15 -0.04 0.93 0.26 1yt3A1 ILE 354 HD13 -0.87 0.00 -0.01 -0.04 0.88 -0.04 1yt3A1 SER 355 H -0.24 0.43 -0.24 -0.55 8.46 7.86 1yt3A1 SER 355 HA -0.11 0.19 0.81 -0.75 4.49 4.62 1yt3A1 SER 355 HB2 -0.15 0.00 -0.10 -0.04 3.95 3.66 1yt3A1 SER 355 HB3 -0.09 -0.10 0.07 -0.04 3.93 3.77 1yt3A1 GLY 356 H -0.05 0.16 0.12 -0.55 8.43 8.11 1yt3A1 GLY 356 HA2 0.03 0.09 0.34 -0.51 4.01 3.96 1yt3A1 GLY 356 HA3 0.00 0.03 0.39 -0.51 4.01 3.93 1yt3A1 TRP 357 H 0.30 0.14 0.19 -0.55 7.97 8.06 1yt3A1 TRP 357 HA 0.03 0.08 0.37 -0.75 4.62 4.35 1yt3A1 TRP 357 HB2 0.12 0.04 0.10 -0.04 3.23 3.44 1yt3A1 TRP 357 HB3 0.04 -0.01 0.16 -0.04 3.23 3.38 1yt3A1 TRP 357 HD1 0.04 -0.07 0.03 -0.04 7.22 7.18 1yt3A1 TRP 357 HE1 0.11 -0.03 0.01 -0.04 10.20 10.25 1yt3A1 TRP 357 HE3 0.20 -0.01 -0.22 -0.04 7.59 7.51 1yt3A1 TRP 357 HZ2 0.00 0.06 -0.06 -0.04 7.44 7.40 1yt3A1 TRP 357 HZ3 -0.09 0.04 -0.11 -0.04 7.13 6.93 1yt3A1 TRP 357 HH2 -0.23 -0.03 -0.32 -0.04 7.19 6.58 1yt3A1 ARG 358 H -0.92 0.18 -0.06 -0.55 8.46 7.10 1yt3A1 ARG 358 HA -0.69 0.06 0.45 -0.75 4.34 3.40 1yt3A1 ARG 358 HB2 -0.61 0.24 0.15 -0.04 1.90 1.65 1yt3A1 ARG 358 HB3 -0.54 0.06 0.07 -0.04 1.80 1.35 1yt3A1 ARG 358 HG2 -1.68 0.00 0.06 -0.04 1.67 0.01 1yt3A1 ARG 358 HG3 -2.16 -0.13 0.06 -0.04 1.67 -0.60 1yt3A1 ARG 358 HD2 -0.47 -0.07 -0.16 -0.04 3.22 2.48 1yt3A1 ARG 358 HD3 -0.45 0.09 0.07 -0.04 3.22 2.89 1yt3A1 GLY 359 H -0.24 0.53 -0.44 -0.55 8.43 7.73 1yt3A1 GLY 359 HA2 -0.16 0.04 0.34 -0.51 4.01 3.71 1yt3A1 GLY 359 HA3 -0.12 0.09 -0.20 -0.51 4.01 3.27 1yt3A1 GLU 360 H -0.02 0.39 -0.36 -0.55 8.60 8.06 1yt3A1 GLU 360 HA 0.01 -0.00 0.32 -0.75 4.29 3.86 1yt3A1 GLU 360 HB2 0.11 0.14 0.06 -0.04 2.09 2.35 1yt3A1 GLU 360 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 1yt3A1 GLU 360 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.25 1yt3A1 GLU 360 HG3 0.04 0.30 -0.01 -0.04 2.34 2.63 1yt3A1 LEU 361 H -0.02 0.27 -0.49 -0.55 8.37 7.59 1yt3A1 LEU 361 HA -0.01 0.12 0.67 -0.75 4.35 4.37 1yt3A1 LEU 361 HB2 -0.04 0.10 0.18 -0.04 1.64 1.84 1yt3A1 LEU 361 HB3 -0.09 -0.05 -0.02 -0.04 1.64 1.44 1yt3A1 LEU 361 HG 0.26 0.05 0.01 -0.04 1.64 1.93 1yt3A1 LEU 361 HD13 0.39 -0.02 -0.04 -0.04 0.93 1.22 1yt3A1 LEU 361 HD23 -0.51 0.00 0.00 -0.04 0.89 0.35 1yt3A1 MET 362 H -0.09 0.56 0.13 -0.55 8.47 8.52 1yt3A1 MET 362 HA -0.01 0.13 0.88 -0.75 4.52 4.77 1yt3A1 MET 362 HB2 -0.07 -0.13 0.13 -0.04 2.15 2.04 1yt3A1 MET 362 HB3 -0.02 0.07 -0.16 -0.04 2.03 1.87 1yt3A1 MET 362 HG2 -0.15 0.21 0.06 -0.04 2.63 2.70 1yt3A1 MET 362 HG3 -0.17 0.04 -0.11 -0.04 2.56 2.28 1yt3A1 MET 362 HE3 -0.26 0.00 -0.02 -0.04 2.10 1.78 1yt3A1 ALA 363 H -0.07 0.73 0.22 -0.55 8.40 8.73 1yt3A1 ALA 363 HA -0.22 0.04 0.44 -0.75 4.34 3.84 1yt3A1 ALA 363 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1yt3A1 GLU 364 H 0.02 0.22 -0.15 -0.55 8.60 8.14 1yt3A1 GLU 364 HA 0.12 0.07 0.37 -0.75 4.29 4.10 1yt3A1 GLU 364 HB2 0.05 0.04 0.07 -0.04 2.09 2.20 1yt3A1 GLU 364 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 1yt3A1 GLU 364 HG2 0.04 -0.00 -0.21 -0.04 2.34 2.12 1yt3A1 GLU 364 HG3 0.05 -0.01 0.01 -0.04 2.34 2.35 1yt3A1 ALA 365 H -0.00 0.14 -0.27 -0.55 8.40 7.72 1yt3A1 ALA 365 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1yt3A1 ALA 365 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 1yt3A1 LEU 366 H -0.10 0.65 -0.12 -0.55 8.37 8.26 1yt3A1 LEU 366 HA -0.11 0.00 0.47 -0.75 4.35 3.96 1yt3A1 LEU 366 HB2 -0.29 0.10 0.13 -0.04 1.64 1.53 1yt3A1 LEU 366 HB3 -0.26 -0.06 -0.05 -0.04 1.64 1.23 1yt3A1 LEU 366 HG -0.14 0.09 -0.00 -0.04 1.64 1.54 1yt3A1 LEU 366 HD13 -0.22 -0.02 -0.20 -0.04 0.93 0.45 1yt3A1 LEU 366 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.63 1yt3A1 HIS 367 H -0.11 0.70 -0.05 -0.55 8.41 8.41 1yt3A1 HIS 367 HA 0.03 0.03 0.42 -0.75 4.63 4.36 1yt3A1 HIS 367 HB2 0.02 0.09 0.13 -0.04 3.26 3.46 1yt3A1 HIS 367 HB3 0.05 -0.03 -0.00 -0.04 3.20 3.17 1yt3A1 HIS 367 HD2 -0.01 -0.06 -0.21 -0.04 6.97 6.65 1yt3A1 HIS 367 HE1 0.14 -0.01 -0.01 -0.04 7.75 7.83 1yt3A1 ASN 368 H 0.07 0.45 -0.25 -0.55 8.53 8.25 1yt3A1 ASN 368 HA 0.05 0.02 0.41 -0.75 4.76 4.49 1yt3A1 ASN 368 HB2 0.04 0.04 0.11 -0.04 2.88 3.03 1yt3A1 ASN 368 HB3 0.02 0.12 0.16 -0.04 2.79 3.04 1yt3A1 ASN 368 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.89 1yt3A1 ASN 368 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 1yt3A1 LEU 369 H 0.00 0.48 -0.18 -0.55 8.37 8.13 1yt3A1 LEU 369 HA 0.04 0.00 0.40 -0.75 4.35 4.04 1yt3A1 LEU 369 HB2 -0.01 0.04 0.12 -0.04 1.64 1.74 1yt3A1 LEU 369 HB3 -0.05 0.13 0.16 -0.04 1.64 1.84 1yt3A1 LEU 369 HG 0.08 -0.04 -0.00 -0.04 1.64 1.63 1yt3A1 LEU 369 HD13 -0.05 -0.05 -0.20 -0.04 0.93 0.59 1yt3A1 LEU 369 HD23 -0.02 -0.01 -0.30 -0.04 0.89 0.52 1yt3A1 LEU 370 H -0.02 0.55 -0.17 -0.55 8.37 8.18 1yt3A1 LEU 370 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 1yt3A1 LEU 370 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 1yt3A1 LEU 370 HB3 -0.51 0.01 0.07 -0.04 1.64 1.17 1yt3A1 LEU 370 HG -0.19 0.15 0.04 -0.04 1.64 1.60 1yt3A1 LEU 370 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.75 1yt3A1 LEU 370 HD23 -0.68 -0.02 -0.04 -0.04 0.89 0.10 1yt3A1 GLN 371 H 0.05 0.37 -0.60 -0.55 8.47 7.74 1yt3A1 GLN 371 HA 0.08 0.04 0.42 -0.75 4.36 4.14 1yt3A1 GLN 371 HB2 0.03 0.15 0.06 -0.04 2.15 2.35 1yt3A1 GLN 371 HB3 0.03 -0.10 0.09 -0.04 2.02 1.99 1yt3A1 GLN 371 HG2 0.06 -0.07 0.02 -0.04 2.40 2.37 1yt3A1 GLN 371 HG3 0.06 0.31 0.17 -0.04 2.39 2.89 1yt3A1 GLN 371 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 1yt3A1 GLN 371 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 1yt3A1 GLU 372 H 0.03 0.43 -0.46 -0.55 8.60 8.06 1yt3A1 GLU 372 HA -0.12 0.06 0.54 -0.75 4.29 4.02 1yt3A1 GLU 372 HB2 -0.40 0.09 0.04 -0.04 2.09 1.78 1yt3A1 GLU 372 HB3 -0.36 -0.11 0.12 -0.04 1.99 1.60 1yt3A1 GLU 372 HG2 -0.01 0.17 0.08 -0.04 2.34 2.54 1yt3A1 GLU 372 HG3 -0.05 -0.09 0.04 -0.04 2.34 2.20 1yt3A1 TYR 373 H 0.15 0.51 -0.43 -0.55 8.29 7.96 1yt3A1 TYR 373 HA 0.19 0.13 0.86 -0.75 4.56 4.99 1yt3A1 TYR 373 HB2 -0.01 0.03 0.07 -0.04 3.06 3.11 1yt3A1 TYR 373 HB3 0.42 0.05 -0.02 -0.04 2.98 3.39 1yt3A1 TYR 373 HD2 0.10 0.04 -0.02 -0.04 7.15 7.23 1yt3A1 TYR 373 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.74 1yt3A1 PRO 374 HA 0.14 0.02 0.45 -0.51 4.44 4.54 1yt3A1 PRO 374 HB2 0.12 -0.01 -0.02 -0.04 2.28 2.32 1yt3A1 PRO 374 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 1yt3A1 PRO 374 HG2 0.24 0.06 0.08 -0.04 2.03 2.37 1yt3A1 PRO 374 HG3 0.11 -0.01 0.06 -0.04 2.03 2.15 1yt3A1 PRO 374 HD2 0.27 0.08 0.20 -0.04 3.68 4.19 1yt3A1 PRO 374 HD3 0.10 0.14 0.07 -0.04 3.65 3.91 1yt3A1 GLN 375 H 0.02 0.08 0.10 -0.55 8.47 8.13 1yt3A1 GLN 375 HA -0.28 0.22 0.31 -0.75 4.36 3.85 1yt3A1 GLN 375 HB2 -0.10 -0.09 0.11 -0.04 2.15 2.03 1yt3A1 GLN 375 HB3 -0.26 0.12 0.13 -0.04 2.02 1.98 1yt3A1 GLN 375 HG2 -0.64 0.10 0.06 -0.04 2.40 1.88 1yt3A1 GLN 375 HG3 -0.11 -0.02 0.10 -0.04 2.39 2.32 1yt3A1 GLN 375 HE21 -0.05 -0.05 0.02 -0.04 6.97 6.85 1yt3A1 GLN 375 HE22 -0.02 -0.00 0.04 -0.04 7.69 7.66