============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TYR 9 0.840 51.843 7.956 11.580 -99.200 -91.000 HIS 19 0.900 51.615 -2.626 5.100 -99.200 -91.000 HIS 23 0.900 42.619 -13.537 9.203 -99.200 -91.000 PHE 27 1.000 47.331 -20.278 15.762 -99.200 -91.000 PHE 38 1.000 46.591 -7.954 31.590 -99.200 -91.000 TYR 56 0.840 39.979 0.734 32.171 -99.200 -91.000 PHE 65 1.000 39.233 13.581 28.780 -99.200 -91.000 TRP 76 1.040 26.254 17.948 20.836 -99.200 -91.000 TRP6 76 1.020 25.510 15.828 21.565 -99.200 -91.000 TRP 77 1.040 33.660 21.223 21.375 -99.200 -91.000 TRP6 77 1.020 35.449 19.728 21.768 -99.200 -91.000 PHE 82 1.000 22.014 16.433 24.634 -99.200 -91.000 TRP 94 1.040 47.915 15.484 20.047 -99.200 -91.000 TRP6 94 1.020 46.513 13.606 19.708 -99.200 -91.000 TYR 111 0.840 52.590 -7.446 15.246 -99.200 -91.000 PHE 116 1.000 40.816 0.874 1.626 -99.200 -91.000 PHE 129 1.000 42.931 0.699 13.318 -99.200 -91.000 TRP 135 1.040 45.867 -9.265 22.225 -99.200 -91.000 TRP6 135 1.020 43.993 -7.839 22.435 -99.200 -91.000 HIS 138 0.900 43.215 -12.194 14.952 -99.200 -91.000 PHE 139 1.000 38.882 -5.333 17.907 -99.200 -91.000 PHE 144 1.000 38.295 -0.667 11.858 -99.200 -91.000 PHE 155 1.000 45.688 2.685 3.813 -99.200 -91.000 PHE 159 1.000 41.399 9.858 13.110 -99.200 -91.000 PHE 172 1.000 45.004 10.609 37.124 -99.200 -91.000 PHE 185 1.000 38.845 9.205 19.387 -99.200 -91.000 TRP 198 1.040 46.142 -3.807 27.788 -99.200 -91.000 TRP6 198 1.020 47.962 -4.917 26.767 -99.200 -91.000 TYR 199 0.840 35.829 -3.396 25.137 -99.200 -91.000 PHE 208 1.000 29.248 4.018 14.901 -99.200 -91.000 PHE 213 1.000 34.178 16.110 12.777 -99.200 -91.000 TYR 214 0.840 36.844 12.967 9.548 -99.200 -91.000 HIS 224 0.900 25.569 1.849 17.917 -99.200 -91.000 PHE 239 1.000 15.787 -5.100 11.085 -99.200 -91.000 PHE 240 1.000 18.959 3.337 13.066 -99.200 -91.000 HIS 264 0.900 25.191 -1.484 8.585 -99.200 -91.000 TRP 266 1.040 20.850 5.813 2.680 -99.200 -91.000 TRP6 266 1.020 18.815 5.523 3.837 -99.200 -91.000 PHE 272 1.000 28.757 3.703 3.459 -99.200 -91.000 PHE 274 1.000 30.053 3.911 9.091 -99.200 -91.000 TYR 279 0.840 34.230 -6.054 20.179 -99.200 -91.000 TRP 294 1.040 29.021 -23.326 18.581 -99.200 -91.000 TRP6 294 1.020 29.148 -23.152 20.939 -99.200 -91.000 PHE 316 1.000 31.741 -19.774 23.869 -99.200 -91.000 TYR 329 0.840 32.163 -13.334 14.070 -99.200 -91.000 PHE 332 1.000 36.536 -13.842 5.535 -99.200 -91.000 HIS 333 0.900 35.526 -16.485 10.783 -99.200 -91.000 PHE 352 1.000 13.948 5.059 14.206 -99.200 -91.000 PHE 358 1.000 8.229 3.124 31.787 -99.200 -91.000 TYR 374 0.840 9.962 13.169 20.310 -99.200 -91.000 TYR 375 0.840 8.468 8.446 18.921 -99.200 -91.000 PHE 376 1.000 18.466 8.461 14.210 -99.200 -91.000 PHE 380 1.000 11.189 4.115 26.073 -99.200 -91.000 PHE 388 1.000 13.964 8.650 27.298 -99.200 -91.000 PHE 392 1.000 17.277 4.029 18.125 -99.200 -91.000 PHE 396 1.000 29.445 4.344 20.656 -99.200 -91.000 TYR 404 0.840 25.419 12.022 14.278 -99.200 -91.000 TYR 420 0.840 7.087 0.703 9.022 -99.200 -91.000 TRP 426 1.040 7.946 -7.351 29.346 -99.200 -91.000 TRP6 426 1.020 10.058 -6.368 28.938 -99.200 -91.000 TYR 460 0.840 -3.177 9.998 26.518 -99.200 -91.000 PHE 461 1.000 3.772 7.705 24.004 -99.200 -91.000 PHE 463 1.000 3.645 6.003 19.024 -99.200 -91.000 TYR 483 0.840 -1.758 -1.903 30.039 -99.200 -91.000 TRP 489 1.040 -2.002 2.244 26.810 -99.200 -91.000 TRP6 489 1.020 -2.560 4.321 25.826 -99.200 -91.000 PHE 500 1.000 9.349 8.541 24.703 -99.200 -91.000 PHE 504 1.000 13.164 16.154 21.073 -99.200 -91.000 PHE 507 1.000 17.997 15.184 22.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yvyA1 SER 2 HA -0.03 0.01 0.20 -0.75 4.49 3.92 1yvyA1 SER 2 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 1yvyA1 SER 2 HB3 -0.03 0.00 0.01 -0.04 3.93 3.87 1yvyA1 LEU 3 H -0.04 0.19 0.17 -0.55 8.37 8.15 1yvyA1 LEU 3 HA -0.03 0.23 0.83 -0.75 4.35 4.62 1yvyA1 LEU 3 HB2 -0.06 0.06 0.03 -0.04 1.64 1.63 1yvyA1 LEU 3 HB3 -0.03 -0.00 0.03 -0.04 1.64 1.59 1yvyA1 LEU 3 HG 0.02 0.06 0.04 -0.04 1.64 1.72 1yvyA1 LEU 3 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1yvyA1 LEU 3 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 1yvyA1 SER 4 H -0.04 0.17 0.12 -0.55 8.46 8.17 1yvyA1 SER 4 HA -0.04 0.12 0.49 -0.75 4.49 4.31 1yvyA1 GLU 5 H -0.06 0.15 -0.22 -0.55 8.60 7.93 1yvyA1 GLU 5 HA -0.08 0.10 0.43 -0.75 4.29 3.99 1yvyA1 GLU 5 HB2 -0.07 0.06 -0.04 -0.04 2.09 2.00 1yvyA1 GLU 5 HB3 -0.05 0.01 0.03 -0.04 1.99 1.94 1yvyA1 GLU 5 HG2 -0.05 -0.13 -0.09 -0.04 2.34 2.03 1yvyA1 GLU 5 HG3 -0.06 0.15 -0.15 -0.04 2.34 2.24 1yvyA1 SER 6 H -0.11 0.07 -0.61 -0.55 8.46 7.26 1yvyA1 SER 6 HA -0.33 0.11 0.42 -0.75 4.49 3.93 1yvyA1 SER 6 HB2 -0.09 0.08 0.15 -0.04 3.95 4.05 1yvyA1 SER 6 HB3 -0.18 0.02 -0.01 -0.04 3.93 3.71 1yvyA1 LEU 7 H -0.14 0.47 -0.13 -0.55 8.37 8.02 1yvyA1 LEU 7 HA -0.02 0.05 0.41 -0.75 4.35 4.03 1yvyA1 LEU 7 HB2 -0.04 0.05 0.16 -0.04 1.64 1.77 1yvyA1 LEU 7 HB3 0.02 0.01 0.00 -0.04 1.64 1.64 1yvyA1 LEU 7 HG 0.03 0.16 0.07 -0.04 1.64 1.85 1yvyA1 LEU 7 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1yvyA1 LEU 7 HD23 0.21 -0.00 -0.05 -0.04 0.89 1.00 1yvyA1 ALA 8 H -0.13 0.39 -0.28 -0.55 8.40 7.83 1yvyA1 ALA 8 HA -0.05 0.13 0.37 -0.75 4.34 4.04 1yvyA1 ALA 8 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 1yvyA1 LYS 9 H -0.26 0.37 -0.47 -0.55 8.42 7.50 1yvyA1 LYS 9 HA -0.07 -0.00 0.45 -0.75 4.32 3.94 1yvyA1 TYR 10 H -0.26 0.26 -0.49 -0.55 8.29 7.25 1yvyA1 TYR 10 HA 0.01 0.10 0.59 -0.75 4.56 4.51 1yvyA1 TYR 10 HB2 -0.02 0.05 0.04 -0.04 3.06 3.08 1yvyA1 TYR 10 HB3 -0.02 -0.08 0.05 -0.04 2.98 2.89 1yvyA1 TYR 10 HD2 -0.01 -0.02 -0.14 -0.04 7.15 6.95 1yvyA1 TYR 10 HE2 -0.01 -0.02 -0.15 -0.04 6.85 6.63 1yvyA1 GLY 11 H 0.01 0.28 -0.49 -0.55 8.43 7.69 1yvyA1 GLY 11 HA2 -0.00 0.00 0.20 -0.51 4.01 3.70 1yvyA1 GLY 11 HA3 0.00 0.12 0.66 -0.51 4.01 4.28 1yvyA1 ILE 12 H 0.03 0.60 0.03 -0.55 8.25 8.35 1yvyA1 ILE 12 HA -0.00 0.25 0.82 -0.75 4.18 4.50 1yvyA1 ILE 12 HB 0.06 -0.04 0.04 -0.04 1.89 1.90 1yvyA1 ILE 12 HG12 -0.00 0.20 -0.15 -0.04 1.49 1.49 1yvyA1 ILE 12 HG13 0.04 -0.03 -0.41 -0.04 1.21 0.77 1yvyA1 ILE 12 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 1yvyA1 ILE 12 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 1yvyA1 THR 13 H -0.01 0.33 0.12 -0.55 8.28 8.17 1yvyA1 THR 13 HA -0.02 0.14 0.83 -0.75 4.39 4.59 1yvyA1 THR 13 HB -0.02 -0.07 0.04 -0.04 4.32 4.23 1yvyA1 THR 13 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.87 1yvyA1 GLY 14 H -0.02 0.15 0.14 -0.55 8.43 8.15 1yvyA1 GLY 14 HA2 -0.02 0.07 0.29 -0.51 4.01 3.84 1yvyA1 GLY 14 HA3 -0.01 0.15 0.59 -0.51 4.01 4.22 1yvyA1 ALA 15 H -0.02 0.06 -0.10 -0.55 8.40 7.80 1yvyA1 ALA 15 HA -0.02 0.10 0.40 -0.75 4.34 4.07 1yvyA1 ALA 15 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 1yvyA1 THR 16 H -0.02 0.15 0.10 -0.55 8.28 7.96 1yvyA1 THR 16 HA -0.02 0.10 0.44 -0.75 4.39 4.16 1yvyA1 THR 16 HB -0.02 -0.01 -0.00 -0.04 4.32 4.25 1yvyA1 THR 16 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1yvyA1 ASN 17 H -0.05 0.18 -0.05 -0.55 8.53 8.06 1yvyA1 ASN 17 HA -0.04 0.18 0.74 -0.75 4.76 4.88 1yvyA1 ASN 17 HB2 -0.05 0.04 -0.17 -0.04 2.88 2.66 1yvyA1 ASN 17 HB3 -0.09 -0.06 0.06 -0.04 2.79 2.66 1yvyA1 ASN 17 HD21 -0.05 -0.00 -0.07 -0.04 7.03 6.86 1yvyA1 ASN 17 HD22 -0.06 -0.01 -0.06 -0.04 7.74 7.57 1yvyA1 ILE 18 H -0.05 0.22 0.04 -0.55 8.25 7.91 1yvyA1 ILE 18 HA -0.08 0.29 1.00 -0.75 4.18 4.64 1yvyA1 ILE 18 HB -0.02 -0.02 0.09 -0.04 1.89 1.90 1yvyA1 ILE 18 HG12 -0.02 0.07 -0.14 -0.04 1.49 1.36 1yvyA1 ILE 18 HG13 -0.03 -0.07 -0.49 -0.04 1.21 0.57 1yvyA1 ILE 18 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.66 1yvyA1 ILE 18 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.69 1yvyA1 VAL 19 H -0.20 0.74 0.23 -0.55 8.24 8.46 1yvyA1 VAL 19 HA -0.02 0.09 0.75 -0.75 4.13 4.19 1yvyA1 VAL 19 HB -0.38 0.01 0.21 -0.04 2.12 1.91 1yvyA1 VAL 19 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.89 1yvyA1 VAL 19 HG23 -0.23 0.01 -0.09 -0.04 0.95 0.59 1yvyA1 HIS 20 H 0.10 0.21 0.14 -0.55 8.41 8.32 1yvyA1 HIS 20 HA -0.00 0.36 1.04 -0.75 4.63 5.27 1yvyA1 HIS 20 HB2 -0.02 -0.03 -0.04 -0.04 3.26 3.13 1yvyA1 HIS 20 HB3 -0.02 -0.01 0.14 -0.04 3.20 3.27 1yvyA1 HIS 20 HD2 -0.05 -0.03 -0.06 -0.04 6.97 6.78 1yvyA1 HIS 20 HE1 -0.07 -0.00 -0.03 -0.04 7.75 7.60 1yvyA1 ASN 21 H -0.28 0.64 0.43 -0.55 8.53 8.77 1yvyA1 ASN 21 HA -0.18 0.02 0.38 -0.75 4.76 4.22 1yvyA1 ASN 21 HB2 -0.30 0.07 -0.12 -0.04 2.88 2.49 1yvyA1 ASN 21 HB3 -0.16 0.01 0.22 -0.04 2.79 2.81 1yvyA1 ASN 21 HD21 -0.32 0.47 0.20 -0.04 7.03 7.35 1yvyA1 ASN 21 HD22 -0.18 -0.01 0.08 -0.04 7.74 7.60 1yvyA1 PRO 22 HA 0.03 -0.01 0.32 -0.51 4.44 4.27 1yvyA1 PRO 22 HB2 0.08 0.01 -0.16 -0.04 2.28 2.17 1yvyA1 PRO 22 HB3 0.13 -0.01 -0.08 -0.04 2.02 2.03 1yvyA1 PRO 22 HG2 0.02 0.04 -0.14 -0.04 2.03 1.92 1yvyA1 PRO 22 HG3 0.21 0.01 -0.13 -0.04 2.03 2.08 1yvyA1 PRO 22 HD2 -0.00 0.06 0.02 -0.04 3.68 3.71 1yvyA1 PRO 22 HD3 0.08 0.14 -0.30 -0.04 3.65 3.53 1yvyA1 SER 23 H 0.02 0.03 0.17 -0.55 8.46 8.14 1yvyA1 SER 23 HA -0.05 0.24 0.55 -0.75 4.49 4.47 1yvyA1 SER 23 HB2 0.06 -0.05 0.16 -0.04 3.95 4.07 1yvyA1 SER 23 HB3 0.03 0.16 0.16 -0.04 3.93 4.24 1yvyA1 HIS 24 H 0.02 0.24 0.16 -0.55 8.41 8.29 1yvyA1 HIS 24 HA -0.03 0.13 0.37 -0.75 4.63 4.34 1yvyA1 HIS 24 HB2 0.06 -0.03 0.14 -0.04 3.26 3.39 1yvyA1 HIS 24 HB3 0.04 0.02 0.03 -0.04 3.20 3.24 1yvyA1 HIS 24 HD2 0.11 -0.02 0.07 -0.04 6.97 7.08 1yvyA1 HIS 24 HE1 0.19 0.06 0.03 -0.04 7.75 7.98 1yvyA1 GLU 25 H 0.12 0.09 -0.23 -0.55 8.60 8.03 1yvyA1 GLU 25 HA 0.11 0.10 0.37 -0.75 4.29 4.12 1yvyA1 GLU 25 HB2 0.07 0.04 -0.05 -0.04 2.09 2.12 1yvyA1 GLU 25 HB3 0.06 0.07 0.05 -0.04 1.99 2.13 1yvyA1 GLU 25 HG2 0.07 -0.13 0.04 -0.04 2.34 2.28 1yvyA1 GLU 25 HG3 0.05 0.09 0.03 -0.04 2.34 2.47 1yvyA1 GLU 26 H 0.07 0.07 -0.18 -0.55 8.60 8.02 1yvyA1 GLU 26 HA 0.09 0.05 0.35 -0.75 4.29 4.02 1yvyA1 GLU 26 HB2 0.07 0.05 0.06 -0.04 2.09 2.22 1yvyA1 GLU 26 HB3 0.10 0.03 -0.01 -0.04 1.99 2.07 1yvyA1 GLU 26 HG2 0.06 0.04 0.02 -0.04 2.34 2.43 1yvyA1 GLU 26 HG3 0.06 -0.07 0.06 -0.04 2.34 2.34 1yvyA1 LEU 27 H 0.05 0.42 -0.51 -0.55 8.37 7.77 1yvyA1 LEU 27 HA 0.01 0.01 0.37 -0.75 4.35 3.98 1yvyA1 LEU 27 HB2 -0.12 0.13 0.09 -0.04 1.64 1.70 1yvyA1 LEU 27 HB3 -0.17 -0.06 -0.11 -0.04 1.64 1.26 1yvyA1 LEU 27 HG -0.02 0.04 -0.29 -0.04 1.64 1.34 1yvyA1 LEU 27 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.59 1yvyA1 LEU 27 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.60 1yvyA1 PHE 28 H 0.16 0.66 0.00 -0.55 8.34 8.61 1yvyA1 PHE 28 HA -0.01 -0.01 0.33 -0.75 4.62 4.18 1yvyA1 PHE 28 HB2 -0.01 0.02 0.14 -0.04 3.15 3.26 1yvyA1 PHE 28 HB3 0.01 0.09 0.20 -0.04 3.06 3.32 1yvyA1 PHE 28 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.19 1yvyA1 PHE 28 HE2 0.02 0.02 -0.05 -0.04 7.38 7.32 1yvyA1 PHE 28 HZ 0.01 0.00 -0.03 -0.04 7.32 7.27 1yvyA1 ALA 29 H 0.17 0.49 -0.14 -0.55 8.40 8.38 1yvyA1 ALA 29 HA -0.07 0.05 0.34 -0.75 4.34 3.90 1yvyA1 ALA 29 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 1yvyA1 ALA 30 H 0.04 0.42 -0.30 -0.55 8.40 8.02 1yvyA1 ALA 30 HA 0.06 -0.00 0.37 -0.75 4.34 4.02 1yvyA1 ALA 30 HB3 0.12 0.00 0.10 -0.04 1.41 1.60 1yvyA1 GLU 31 H -0.03 0.63 -0.15 -0.55 8.60 8.51 1yvyA1 GLU 31 HA 0.08 -0.02 0.48 -0.75 4.29 4.08 1yvyA1 GLU 31 HB2 -0.09 0.16 0.09 -0.04 2.09 2.20 1yvyA1 GLU 31 HB3 0.03 -0.09 -0.01 -0.04 1.99 1.88 1yvyA1 GLU 31 HG2 0.25 -0.16 -0.05 -0.04 2.34 2.34 1yvyA1 GLU 31 HG3 0.07 0.12 -0.07 -0.04 2.34 2.42 1yvyA1 THR 32 H -0.22 0.46 -0.29 -0.55 8.28 7.69 1yvyA1 THR 32 HA -0.12 0.24 0.77 -0.75 4.39 4.52 1yvyA1 THR 32 HB -0.22 -0.08 0.18 -0.04 4.32 4.15 1yvyA1 THR 32 HG23 -0.67 0.00 -0.09 -0.04 1.22 0.42 1yvyA1 GLN 33 H -0.02 0.30 -0.44 -0.55 8.47 7.77 1yvyA1 GLN 33 HA -0.02 0.11 0.91 -0.75 4.36 4.61 1yvyA1 ALA 34 H -0.01 0.17 0.17 -0.55 8.40 8.18 1yvyA1 ALA 34 HA -0.01 0.14 0.36 -0.75 4.34 4.07 1yvyA1 ALA 34 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 1yvyA1 SER 35 H 0.01 0.01 -0.23 -0.55 8.46 7.70 1yvyA1 SER 35 HA 0.01 0.06 0.37 -0.75 4.49 4.17 1yvyA1 SER 35 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 1yvyA1 SER 35 HB3 0.01 -0.04 0.07 -0.04 3.93 3.94 1yvyA1 LEU 36 H 0.02 0.23 -0.38 -0.55 8.37 7.70 1yvyA1 LEU 36 HA 0.05 -0.09 0.37 -0.75 4.35 3.93 1yvyA1 LEU 36 HB2 0.03 0.19 0.16 -0.04 1.64 1.98 1yvyA1 LEU 36 HB3 0.08 -0.10 -0.19 -0.04 1.64 1.39 1yvyA1 LEU 36 HG 0.04 -0.06 0.14 -0.04 1.64 1.72 1yvyA1 LEU 36 HD13 0.09 0.19 0.13 -0.04 0.93 1.29 1yvyA1 LEU 36 HD23 0.10 -0.04 0.03 -0.04 0.89 0.93 1yvyA1 GLU 37 H 0.04 0.06 0.26 -0.55 8.60 8.42 1yvyA1 GLU 37 HA -0.03 0.22 0.88 -0.75 4.29 4.61 1yvyA1 GLY 38 H -0.14 0.14 0.17 -0.55 8.43 8.06 1yvyA1 GLY 38 HA2 -0.45 0.05 0.36 -0.51 4.01 3.46 1yvyA1 GLY 38 HA3 -0.28 0.02 0.45 -0.51 4.01 3.69 1yvyA1 PHE 39 H -0.63 0.13 0.15 -0.55 8.34 7.44 1yvyA1 PHE 39 HA -0.20 0.13 0.54 -0.75 4.62 4.34 1yvyA1 PHE 39 HB2 -1.67 -0.01 -0.00 -0.04 3.15 1.42 1yvyA1 PHE 39 HB3 -0.52 0.32 0.11 -0.04 3.06 2.93 1yvyA1 PHE 39 HD2 -0.58 0.05 -0.07 -0.04 7.28 6.63 1yvyA1 PHE 39 HE2 -0.13 0.05 -0.03 -0.04 7.38 7.23 1yvyA1 PHE 39 HZ -0.10 0.04 -0.02 -0.04 7.32 7.19 1yvyA1 GLU 40 H 0.06 0.30 -0.42 -0.55 8.60 7.99 1yvyA1 GLU 40 HA 0.62 0.00 0.56 -0.75 4.29 4.73 1yvyA1 GLU 40 HB2 0.17 0.23 0.08 -0.04 2.09 2.54 1yvyA1 GLU 40 HB3 0.23 -0.04 0.05 -0.04 1.99 2.18 1yvyA1 GLU 40 HG2 0.48 -0.11 0.01 -0.04 2.34 2.69 1yvyA1 GLU 40 HG3 0.45 -0.02 0.02 -0.04 2.34 2.75 1yvyA1 LYS 41 H 0.06 0.21 -0.36 -0.55 8.42 7.77 1yvyA1 LYS 41 HA 0.08 0.11 0.51 -0.75 4.32 4.27 1yvyA1 GLY 42 H 0.02 0.61 0.39 -0.55 8.43 8.90 1yvyA1 GLY 42 HA2 -0.08 0.25 0.97 -0.51 4.01 4.63 1yvyA1 GLY 42 HA3 -0.02 -0.09 0.26 -0.51 4.01 3.65 1yvyA1 THR 43 H -0.06 0.54 0.32 -0.55 8.28 8.54 1yvyA1 THR 43 HA -0.04 0.19 0.93 -0.75 4.39 4.72 1yvyA1 THR 43 HB -0.05 -0.05 -0.00 -0.04 4.32 4.18 1yvyA1 THR 43 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 1yvyA1 VAL 44 H -0.00 0.17 0.09 -0.55 8.24 7.95 1yvyA1 VAL 44 HA 0.09 0.10 0.51 -0.75 4.13 4.08 1yvyA1 VAL 44 HB 0.07 -0.02 0.10 -0.04 2.12 2.23 1yvyA1 VAL 44 HG13 0.16 0.07 -0.14 -0.04 0.97 1.02 1yvyA1 VAL 44 HG23 0.14 -0.00 -0.02 -0.04 0.95 1.03 1yvyA1 THR 45 H 0.02 0.53 0.13 -0.55 8.28 8.41 1yvyA1 THR 45 HA -0.02 0.11 0.63 -0.75 4.39 4.35 1yvyA1 THR 45 HB -0.08 -0.03 0.17 -0.04 4.32 4.35 1yvyA1 THR 45 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.02 1yvyA1 GLU 46 H -0.03 0.59 0.28 -0.55 8.60 8.89 1yvyA1 GLU 46 HA 0.00 0.14 0.42 -0.75 4.29 4.10 1yvyA1 GLU 46 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1yvyA1 GLU 46 HB3 -0.00 0.04 -0.00 -0.04 1.99 1.98 1yvyA1 GLU 46 HG2 -0.02 0.07 0.14 -0.04 2.34 2.48 1yvyA1 GLU 46 HG3 -0.00 0.04 -0.19 -0.04 2.34 2.16 1yvyA1 MET 47 H -0.04 0.01 -0.32 -0.55 8.47 7.57 1yvyA1 MET 47 HA -0.04 0.15 0.54 -0.75 4.52 4.42 1yvyA1 MET 47 HB2 -0.08 -0.08 0.00 -0.04 2.15 1.96 1yvyA1 MET 47 HB3 -0.15 0.31 0.16 -0.04 2.03 2.32 1yvyA1 MET 47 HG2 -0.09 0.05 0.01 -0.04 2.63 2.55 1yvyA1 MET 47 HG3 -0.08 -0.14 0.03 -0.04 2.56 2.33 1yvyA1 MET 47 HE3 -1.09 0.06 0.06 -0.04 2.10 1.09 1yvyA1 GLY 48 H -0.01 0.45 -0.62 -0.55 8.43 7.71 1yvyA1 GLY 48 HA2 0.00 0.04 0.25 -0.51 4.01 3.80 1yvyA1 GLY 48 HA3 -0.03 0.07 0.56 -0.51 4.01 4.10 1yvyA1 ALA 49 H -0.01 0.08 -0.79 -0.55 8.40 7.14 1yvyA1 ALA 49 HA 0.08 0.10 0.36 -0.75 4.34 4.13 1yvyA1 ALA 49 HB3 0.03 0.02 -0.19 -0.04 1.41 1.24 1yvyA1 VAL 50 H 0.16 0.27 0.23 -0.55 8.24 8.35 1yvyA1 VAL 50 HA 0.08 0.21 0.65 -0.75 4.13 4.31 1yvyA1 VAL 50 HB 0.18 0.00 0.06 -0.04 2.12 2.32 1yvyA1 VAL 50 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 1yvyA1 VAL 50 HG23 0.25 -0.01 -0.05 -0.04 0.95 1.10 1yvyA1 ASN 51 H -0.03 0.51 0.35 -0.55 8.53 8.81 1yvyA1 ASN 51 HA -0.08 0.39 0.95 -0.75 4.76 5.26 1yvyA1 ASN 51 HB2 -0.06 -0.04 -0.13 -0.04 2.88 2.60 1yvyA1 ASN 51 HB3 -0.07 0.01 0.02 -0.04 2.79 2.71 1yvyA1 ASN 51 HD21 -0.09 -0.05 -0.23 -0.04 7.03 6.61 1yvyA1 ASN 51 HD22 -0.09 -0.04 -0.28 -0.04 7.74 7.29 1yvyA1 VAL 52 H -0.25 0.45 0.33 -0.55 8.24 8.22 1yvyA1 VAL 52 HA -0.24 0.28 0.89 -0.75 4.13 4.32 1yvyA1 VAL 52 HB -0.90 0.20 0.05 -0.04 2.12 1.42 1yvyA1 VAL 52 HG13 -0.52 -0.00 -0.27 -0.04 0.97 0.13 1yvyA1 VAL 52 HG23 -1.52 -0.02 -0.16 -0.04 0.95 -0.79 1yvyA1 MET 53 H -0.15 0.36 0.20 -0.55 8.47 8.34 1yvyA1 MET 53 HA -0.12 0.07 0.88 -0.75 4.52 4.58 1yvyA1 MET 53 HB2 0.16 0.02 0.05 -0.04 2.15 2.34 1yvyA1 MET 53 HB3 -0.02 -0.04 0.08 -0.04 2.03 2.01 1yvyA1 MET 53 HG2 -0.06 -0.00 -0.12 -0.04 2.63 2.41 1yvyA1 MET 53 HG3 0.02 0.05 -0.04 -0.04 2.56 2.55 1yvyA1 MET 53 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.00 1yvyA1 THR 54 H -0.13 0.18 0.08 -0.55 8.28 7.86 1yvyA1 THR 54 HA 0.03 0.27 0.80 -0.75 4.39 4.73 1yvyA1 THR 54 HB 0.30 -0.16 -0.13 -0.04 4.32 4.29 1yvyA1 THR 54 HG23 0.21 -0.01 -0.19 -0.04 1.22 1.18 1yvyA1 GLY 55 H -0.62 0.03 -0.19 -0.55 8.43 7.10 1yvyA1 GLY 55 HA2 -1.42 0.05 0.23 -0.51 4.01 2.37 1yvyA1 GLY 55 HA3 -1.44 0.05 0.54 -0.51 4.01 2.66 1yvyA1 VAL 56 H -0.25 0.14 0.17 -0.55 8.24 7.75 1yvyA1 VAL 56 HA -0.17 0.10 0.41 -0.75 4.13 3.72 1yvyA1 VAL 56 HB -0.10 0.02 0.14 -0.04 2.12 2.13 1yvyA1 VAL 56 HG13 -0.52 0.00 -0.08 -0.04 0.97 0.33 1yvyA1 VAL 56 HG23 -0.05 -0.00 0.06 -0.04 0.95 0.91 1yvyA1 TYR 57 H 0.11 0.14 -0.12 -0.55 8.29 7.87 1yvyA1 TYR 57 HA -0.03 0.23 1.03 -0.75 4.56 5.03 1yvyA1 TYR 57 HB2 0.12 -0.16 0.20 -0.04 3.06 3.17 1yvyA1 TYR 57 HB3 0.04 0.10 0.05 -0.04 2.98 3.13 1yvyA1 TYR 57 HD2 0.04 0.03 0.05 -0.04 7.15 7.23 1yvyA1 TYR 57 HE2 0.02 0.03 0.01 -0.04 6.85 6.87 1yvyA1 THR 58 H -0.02 0.26 0.06 -0.55 8.28 8.04 1yvyA1 THR 58 HA 0.10 0.11 0.72 -0.75 4.39 4.57 1yvyA1 THR 58 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 1yvyA1 THR 58 HG23 -0.03 0.02 -0.27 -0.04 1.22 0.90 1yvyA1 GLY 59 H -0.22 0.25 -0.12 -0.55 8.43 7.79 1yvyA1 GLY 59 HA2 -1.78 0.05 0.35 -0.51 4.01 2.11 1yvyA1 GLY 59 HA3 -0.40 0.11 0.34 -0.51 4.01 3.56 1yvyA1 ARG 60 H -0.13 0.12 0.07 -0.55 8.46 7.97 1yvyA1 ARG 60 HA 0.16 0.03 0.31 -0.75 4.34 4.08 1yvyA1 ARG 60 HB2 0.17 0.01 0.06 -0.04 1.90 2.10 1yvyA1 ARG 60 HB3 0.16 0.06 -0.08 -0.04 1.80 1.89 1yvyA1 ARG 60 HG2 0.31 -0.00 -0.18 -0.04 1.67 1.76 1yvyA1 ARG 60 HG3 0.48 -0.09 -0.13 -0.04 1.67 1.89 1yvyA1 ARG 60 HD2 0.37 0.07 -0.11 -0.04 3.22 3.51 1yvyA1 ARG 60 HD3 0.39 0.05 -0.11 -0.04 3.22 3.50 1yvyA1 SER 61 H 0.05 0.16 -0.05 -0.55 8.46 8.07 1yvyA1 SER 61 HA 0.04 0.22 0.82 -0.75 4.49 4.81 1yvyA1 SER 61 HB2 -0.20 0.08 -0.10 -0.04 3.95 3.68 1yvyA1 SER 61 HB3 -0.18 0.00 0.11 -0.04 3.93 3.82 1yvyA1 PRO 62 HA -0.00 0.11 0.41 -0.51 4.44 4.45 1yvyA1 PRO 62 HB2 -0.05 0.11 -0.01 -0.04 2.28 2.28 1yvyA1 PRO 62 HB3 -0.02 0.03 0.07 -0.04 2.02 2.05 1yvyA1 PRO 62 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 1yvyA1 PRO 62 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.04 1yvyA1 PRO 62 HD2 0.03 0.21 0.01 -0.04 3.68 3.89 1yvyA1 PRO 62 HD3 0.05 0.06 -0.23 -0.04 3.65 3.49 1yvyA1 LYS 63 H -0.00 0.04 -0.39 -0.55 8.42 7.52 1yvyA1 LYS 63 HA -0.08 0.19 0.53 -0.75 4.32 4.21 1yvyA1 LYS 63 HB2 0.03 -0.05 -0.01 -0.04 1.87 1.80 1yvyA1 LYS 63 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 1yvyA1 LYS 63 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 1yvyA1 LYS 63 HG3 0.00 -0.08 -0.02 -0.04 1.46 1.32 1yvyA1 LYS 63 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1yvyA1 LYS 63 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1yvyA1 LYS 63 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1yvyA1 LYS 63 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1yvyA1 ASP 64 H 0.00 0.46 -0.22 -0.55 8.40 8.10 1yvyA1 ASP 64 HA 0.34 0.13 0.82 -0.75 4.63 5.16 1yvyA1 ASP 64 HB2 -0.00 0.02 -0.03 -0.04 2.71 2.66 1yvyA1 ASP 64 HB3 0.08 0.18 -0.01 -0.04 2.70 2.91 1yvyA1 LYS 65 H -0.12 0.31 -0.34 -0.55 8.42 7.72 1yvyA1 LYS 65 HA 0.17 0.32 0.97 -0.75 4.32 5.03 1yvyA1 LYS 65 HB2 0.08 -0.19 0.05 -0.04 1.87 1.76 1yvyA1 LYS 65 HB3 -0.06 0.16 0.23 -0.04 1.79 2.09 1yvyA1 LYS 65 HG2 0.12 0.05 -0.18 -0.04 1.46 1.40 1yvyA1 LYS 65 HG3 0.42 0.01 0.03 -0.04 1.46 1.88 1yvyA1 LYS 65 HD2 0.20 -0.13 -0.07 -0.04 1.69 1.65 1yvyA1 LYS 65 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 1yvyA1 LYS 65 HE2 -0.11 0.02 -0.15 -0.04 2.99 2.71 1yvyA1 LYS 65 HE3 -0.09 -0.04 -0.10 -0.04 2.99 2.72 1yvyA1 PHE 66 H 0.37 0.55 0.48 -0.55 8.34 9.18 1yvyA1 PHE 66 HA 0.16 0.30 0.97 -0.75 4.62 5.30 1yvyA1 PHE 66 HB2 0.16 -0.14 -0.05 -0.04 3.15 3.07 1yvyA1 PHE 66 HB3 0.16 -0.00 -0.05 -0.04 3.06 3.12 1yvyA1 PHE 66 HD2 0.09 0.10 -0.40 -0.04 7.28 7.03 1yvyA1 PHE 66 HE2 0.05 -0.05 0.01 -0.04 7.38 7.35 1yvyA1 PHE 66 HZ 0.05 -0.03 0.01 -0.04 7.32 7.31 1yvyA1 ILE 67 H 0.41 0.73 0.29 -0.55 8.25 9.13 1yvyA1 ILE 67 HA 0.29 0.10 0.93 -0.75 4.18 4.75 1yvyA1 ILE 67 HB 0.22 0.02 -0.06 -0.04 1.89 2.04 1yvyA1 ILE 67 HG12 0.06 0.02 -0.13 -0.04 1.49 1.40 1yvyA1 ILE 67 HG13 0.06 -0.02 -0.44 -0.04 1.21 0.76 1yvyA1 ILE 67 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1yvyA1 ILE 67 HD13 -0.36 0.01 -0.12 -0.04 0.88 0.36 1yvyA1 VAL 68 H 0.09 0.61 0.35 -0.55 8.24 8.74 1yvyA1 VAL 68 HA 0.12 0.09 0.49 -0.75 4.13 4.09 1yvyA1 VAL 68 HB -0.20 -0.18 0.15 -0.04 2.12 1.86 1yvyA1 VAL 68 HG13 -0.06 0.02 -0.24 -0.04 0.97 0.65 1yvyA1 VAL 68 HG23 -0.31 0.11 0.00 -0.04 0.95 0.71 1yvyA1 LYS 69 H 0.02 0.68 0.41 -0.55 8.42 8.97 1yvyA1 LYS 69 HA 0.02 0.14 0.64 -0.75 4.32 4.37 1yvyA1 LYS 69 HB2 -0.40 -0.00 0.21 -0.04 1.87 1.64 1yvyA1 LYS 69 HB3 -0.17 -0.07 0.26 -0.04 1.79 1.78 1yvyA1 LYS 69 HG2 -0.37 -0.03 0.01 -0.04 1.46 1.03 1yvyA1 LYS 69 HG3 -0.26 -0.02 -0.14 -0.04 1.46 1.00 1yvyA1 LYS 69 HD2 -1.26 0.06 0.03 -0.04 1.69 0.48 1yvyA1 LYS 69 HD3 -1.58 0.01 0.05 -0.04 1.68 0.11 1yvyA1 LYS 69 HE2 -1.56 0.08 0.02 -0.04 2.99 1.49 1yvyA1 LYS 69 HE3 -0.62 -0.04 0.01 -0.04 2.99 2.29 1yvyA1 ASN 70 H 0.11 0.32 0.23 -0.55 8.53 8.64 1yvyA1 ASN 70 HA -0.01 0.18 0.53 -0.75 4.76 4.71 1yvyA1 ASN 70 HB2 -0.01 -0.10 0.20 -0.04 2.88 2.93 1yvyA1 ASN 70 HB3 -0.03 0.11 -0.02 -0.04 2.79 2.81 1yvyA1 ASN 70 HD21 -0.17 -0.16 -0.01 -0.04 7.03 6.64 1yvyA1 ASN 70 HD22 -0.12 0.07 -0.09 -0.04 7.74 7.55 1yvyA1 GLU 71 H 0.02 0.18 0.16 -0.55 8.60 8.41 1yvyA1 GLU 71 HA 0.06 0.14 0.44 -0.75 4.29 4.18 1yvyA1 ALA 72 H 0.03 0.02 -0.13 -0.55 8.40 7.77 1yvyA1 ALA 72 HA 0.08 0.15 0.38 -0.75 4.34 4.20 1yvyA1 ALA 72 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 1yvyA1 SER 73 H 0.11 0.21 -0.51 -0.55 8.46 7.72 1yvyA1 SER 73 HA -0.01 0.25 0.96 -0.75 4.49 4.93 1yvyA1 SER 73 HB2 0.07 0.04 0.18 -0.04 3.95 4.21 1yvyA1 SER 73 HB3 0.00 -0.11 0.03 -0.04 3.93 3.81 1yvyA1 LYS 74 H 0.16 0.47 -0.18 -0.55 8.42 8.31 1yvyA1 LYS 74 HA 0.32 0.06 0.46 -0.75 4.32 4.40 1yvyA1 GLU 75 H 0.18 0.09 -0.23 -0.55 8.60 8.10 1yvyA1 GLU 75 HA 0.10 0.12 0.56 -0.75 4.29 4.32 1yvyA1 GLU 75 HB2 0.22 0.02 0.02 -0.04 2.09 2.31 1yvyA1 GLU 75 HB3 0.04 0.02 0.12 -0.04 1.99 2.12 1yvyA1 GLU 75 HG2 0.10 -0.07 0.01 -0.04 2.34 2.34 1yvyA1 GLU 75 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1yvyA1 ILE 76 H -0.00 0.24 -0.55 -0.55 8.25 7.39 1yvyA1 ILE 76 HA -0.15 0.20 0.48 -0.75 4.18 3.95 1yvyA1 ILE 76 HB -1.01 0.23 0.15 -0.04 1.89 1.21 1yvyA1 ILE 76 HG12 -0.46 -0.12 0.04 -0.04 1.49 0.91 1yvyA1 ILE 76 HG13 -0.62 -0.11 0.03 -0.04 1.21 0.47 1yvyA1 ILE 76 HG23 -1.59 -0.03 -0.27 -0.04 0.93 -1.00 1yvyA1 ILE 76 HD13 -0.61 0.04 0.02 -0.04 0.88 0.29 1yvyA1 TRP 77 H -0.06 0.63 0.14 -0.55 7.97 8.13 1yvyA1 TRP 77 HA -0.17 0.08 0.53 -0.75 4.62 4.30 1yvyA1 TRP 77 HB2 -0.14 -0.12 -0.23 -0.04 3.23 2.70 1yvyA1 TRP 77 HB3 -0.21 0.07 -0.32 -0.04 3.23 2.74 1yvyA1 TRP 77 HD1 -0.13 0.02 -0.04 -0.04 7.22 7.02 1yvyA1 TRP 77 HE1 -0.38 -0.02 -0.02 -0.04 10.20 9.74 1yvyA1 TRP 77 HE3 -0.20 0.21 -0.17 -0.04 7.59 7.39 1yvyA1 TRP 77 HZ2 -2.91 -0.01 -0.06 -0.04 7.44 4.43 1yvyA1 TRP 77 HZ3 -0.27 0.03 0.07 -0.04 7.13 6.91 1yvyA1 TRP 77 HH2 -0.85 -0.05 -0.01 -0.04 7.19 6.24 1yvyA1 TRP 78 H -0.24 0.40 -0.02 -0.55 7.97 7.56 1yvyA1 TRP 78 HA -0.20 0.06 0.34 -0.75 4.62 4.07 1yvyA1 TRP 78 HB2 -0.07 -0.06 0.08 -0.04 3.23 3.13 1yvyA1 TRP 78 HB3 -0.10 0.05 0.11 -0.04 3.23 3.24 1yvyA1 TRP 78 HD1 0.01 0.01 0.10 -0.04 7.22 7.29 1yvyA1 TRP 78 HE1 0.00 0.06 0.09 -0.04 10.20 10.31 1yvyA1 TRP 78 HE3 -0.08 0.24 -0.05 -0.04 7.59 7.66 1yvyA1 TRP 78 HZ2 -0.04 -0.07 0.01 -0.04 7.44 7.31 1yvyA1 TRP 78 HZ3 -0.01 0.02 -0.49 -0.04 7.13 6.61 1yvyA1 TRP 78 HH2 -0.03 -0.01 -0.39 -0.04 7.19 6.72 1yvyA1 THR 79 H 0.01 0.37 0.26 -0.55 8.28 8.38 1yvyA1 THR 79 HA -0.43 0.20 0.66 -0.75 4.39 4.07 1yvyA1 THR 79 HB -0.24 0.09 0.12 -0.04 4.32 4.25 1yvyA1 THR 79 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 1yvyA1 SER 80 H -0.09 0.50 0.12 -0.55 8.46 8.44 1yvyA1 SER 80 HA -0.02 0.09 0.46 -0.75 4.49 4.27 1yvyA1 SER 80 HB2 0.01 -0.15 0.13 -0.04 3.95 3.91 1yvyA1 SER 80 HB3 0.01 0.24 -0.20 -0.04 3.93 3.94 1yvyA1 ASP 81 H -0.00 0.15 0.11 -0.55 8.40 8.12 1yvyA1 ASP 81 HA -0.01 0.07 0.34 -0.75 4.63 4.28 1yvyA1 ASP 81 HB2 -0.00 -0.00 0.15 -0.04 2.71 2.82 1yvyA1 ASP 81 HB3 0.00 -0.01 0.09 -0.04 2.70 2.73 1yvyA1 GLU 82 H 0.02 0.02 -0.19 -0.55 8.60 7.90 1yvyA1 GLU 82 HA -0.01 0.07 0.45 -0.75 4.29 4.04 1yvyA1 GLU 82 HB2 0.05 0.10 0.01 -0.04 2.09 2.21 1yvyA1 GLU 82 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 1yvyA1 GLU 82 HG2 0.08 -0.07 0.01 -0.04 2.34 2.31 1yvyA1 GLU 82 HG3 0.08 0.07 0.00 -0.04 2.34 2.46 1yvyA1 PHE 83 H 0.10 0.05 -0.25 -0.55 8.34 7.69 1yvyA1 PHE 83 HA -0.09 0.13 0.85 -0.75 4.62 4.76 1yvyA1 PHE 83 HB2 -0.02 0.04 -0.16 -0.04 3.15 2.97 1yvyA1 PHE 83 HB3 0.03 -0.01 0.11 -0.04 3.06 3.15 1yvyA1 PHE 83 HD2 -0.17 0.14 -0.22 -0.04 7.28 6.99 1yvyA1 PHE 83 HE2 -0.96 -0.02 -0.07 -0.04 7.38 6.29 1yvyA1 PHE 83 HZ -0.40 -0.06 0.01 -0.04 7.32 6.83 1yvyA1 LYS 84 H 0.07 0.15 0.09 -0.55 8.42 8.18 1yvyA1 LYS 84 HA -0.09 -0.05 0.80 -0.75 4.32 4.23 1yvyA1 LYS 84 HB2 -0.02 0.05 0.05 -0.04 1.87 1.90 1yvyA1 LYS 84 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 1yvyA1 LYS 84 HG2 -0.08 0.08 -0.33 -0.04 1.46 1.09 1yvyA1 LYS 84 HG3 -0.06 -0.00 -0.02 -0.04 1.46 1.34 1yvyA1 LYS 84 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.53 1yvyA1 LYS 84 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.50 1yvyA1 LYS 84 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1yvyA1 LYS 84 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1yvyA1 ASN 85 H -0.28 0.17 0.29 -0.55 8.53 8.16 1yvyA1 ASN 85 HA -0.21 0.14 0.74 -0.75 4.76 4.67 1yvyA1 ASN 85 HB2 -0.61 -0.00 0.13 -0.04 2.88 2.35 1yvyA1 ASN 85 HB3 -1.21 0.06 -0.18 -0.04 2.79 1.43 1yvyA1 ASN 85 HD21 -1.48 0.35 -0.53 -0.04 7.03 5.33 1yvyA1 ASN 85 HD22 -3.31 -0.10 -0.16 -0.04 7.74 4.12 1yvyA1 ASP 86 H -0.22 0.20 0.10 -0.55 8.40 7.94 1yvyA1 ASP 86 HA -0.16 0.12 0.48 -0.75 4.63 4.32 1yvyA1 ASP 86 HB2 -0.16 0.12 0.09 -0.04 2.71 2.72 1yvyA1 ASP 86 HB3 -0.13 0.04 0.15 -0.04 2.70 2.72 1yvyA1 ASN 87 H -0.29 0.09 -0.35 -0.55 8.53 7.43 1yvyA1 ASN 87 HA -0.16 0.06 0.40 -0.75 4.76 4.31 1yvyA1 ASN 87 HB2 -0.38 0.07 0.04 -0.04 2.88 2.58 1yvyA1 ASN 87 HB3 -0.50 -0.05 -0.09 -0.04 2.79 2.10 1yvyA1 ASN 87 HD21 -0.05 0.42 0.18 -0.04 7.03 7.54 1yvyA1 ASN 87 HD22 -0.28 0.25 -0.05 -0.04 7.74 7.63 1yvyA1 LYS 88 H -0.10 0.51 0.31 -0.55 8.42 8.59 1yvyA1 LYS 88 HA 0.12 0.11 0.80 -0.75 4.32 4.58 1yvyA1 LYS 88 HB2 -0.64 0.21 0.29 -0.04 1.87 1.69 1yvyA1 LYS 88 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 1yvyA1 LYS 88 HG2 -0.07 -0.06 0.01 -0.04 1.46 1.30 1yvyA1 LYS 88 HG3 -0.18 0.03 -0.12 -0.04 1.46 1.14 1yvyA1 LYS 88 HD2 -0.16 -0.04 0.04 -0.04 1.69 1.49 1yvyA1 LYS 88 HD3 -0.15 -0.11 0.03 -0.04 1.68 1.41 1yvyA1 LYS 88 HE2 -1.51 0.04 0.03 -0.04 2.99 1.51 1yvyA1 LYS 88 HE3 -0.44 0.00 0.09 -0.04 2.99 2.60 1yvyA1 PRO 89 HA 0.23 0.22 0.65 -0.51 4.44 5.04 1yvyA1 PRO 89 HB2 -0.31 -0.05 0.05 -0.04 2.28 1.93 1yvyA1 PRO 89 HB3 -0.95 0.03 0.13 -0.04 2.02 1.19 1yvyA1 PRO 89 HG2 -0.02 0.01 0.14 -0.04 2.03 2.12 1yvyA1 PRO 89 HG3 -0.18 0.03 0.12 -0.04 2.03 1.97 1yvyA1 PRO 89 HD2 0.11 0.08 0.30 -0.04 3.68 4.13 1yvyA1 PRO 89 HD3 0.23 0.22 0.30 -0.04 3.65 4.35 1yvyA1 VAL 90 H 0.12 0.32 0.42 -0.55 8.24 8.56 1yvyA1 VAL 90 HA 0.04 0.25 0.82 -0.75 4.13 4.48 1yvyA1 VAL 90 HB 0.20 0.09 -0.18 -0.04 2.12 2.19 1yvyA1 VAL 90 HG13 0.21 0.02 -0.39 -0.04 0.97 0.77 1yvyA1 VAL 90 HG23 -0.04 0.00 -0.00 -0.04 0.95 0.87 1yvyA1 THR 91 H 0.01 0.22 0.19 -0.55 8.28 8.15 1yvyA1 THR 91 HA -0.01 0.26 0.75 -0.75 4.39 4.63 1yvyA1 THR 91 HB 0.00 -0.05 0.22 -0.04 4.32 4.45 1yvyA1 THR 91 HG23 -0.02 0.07 0.06 -0.04 1.22 1.29 1yvyA1 GLU 92 H 0.02 0.27 0.24 -0.55 8.60 8.58 1yvyA1 GLU 92 HA 0.10 0.08 0.44 -0.75 4.29 4.15 1yvyA1 GLU 92 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 1yvyA1 GLU 92 HB3 0.06 0.04 0.07 -0.04 1.99 2.11 1yvyA1 GLU 92 HG2 -0.01 0.07 0.09 -0.04 2.34 2.45 1yvyA1 GLU 92 HG3 -0.00 0.05 0.11 -0.04 2.34 2.45 1yvyA1 GLU 93 H 0.04 0.05 -0.23 -0.55 8.60 7.92 1yvyA1 GLU 93 HA 0.05 0.11 0.42 -0.75 4.29 4.12 1yvyA1 ALA 94 H 0.05 0.07 -0.17 -0.55 8.40 7.80 1yvyA1 ALA 94 HA 0.01 0.03 0.37 -0.75 4.34 4.00 1yvyA1 ALA 94 HB3 0.01 0.07 0.11 -0.04 1.41 1.56 1yvyA1 TRP 95 H 0.26 0.36 -0.36 -0.55 7.97 7.68 1yvyA1 TRP 95 HA -0.01 0.04 0.31 -0.75 4.62 4.20 1yvyA1 TRP 95 HB2 0.02 0.00 0.00 -0.04 3.23 3.21 1yvyA1 TRP 95 HB3 0.01 0.10 0.12 -0.04 3.23 3.42 1yvyA1 TRP 95 HD1 0.01 0.03 -0.16 -0.04 7.22 7.05 1yvyA1 TRP 95 HE1 -0.00 0.08 -0.10 -0.04 10.20 10.13 1yvyA1 TRP 95 HE3 0.03 -0.01 -0.19 -0.04 7.59 7.38 1yvyA1 TRP 95 HZ2 -0.04 0.08 -0.12 -0.04 7.44 7.32 1yvyA1 TRP 95 HZ3 0.00 0.05 -0.50 -0.04 7.13 6.64 1yvyA1 TRP 95 HH2 -0.04 0.11 -0.33 -0.04 7.19 6.89 1yvyA1 ALA 96 H 0.20 0.50 -0.09 -0.55 8.40 8.47 1yvyA1 ALA 96 HA -0.02 0.04 0.33 -0.75 4.34 3.94 1yvyA1 ALA 96 HB3 0.06 0.04 0.11 -0.04 1.41 1.57 1yvyA1 GLN 97 H -0.03 0.40 -0.28 -0.55 8.47 8.01 1yvyA1 GLN 97 HA -0.07 0.06 0.52 -0.75 4.36 4.11 1yvyA1 GLN 97 HB2 -0.04 0.12 0.10 -0.04 2.15 2.29 1yvyA1 GLN 97 HB3 -0.05 -0.06 -0.00 -0.04 2.02 1.87 1yvyA1 GLN 97 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.33 1yvyA1 GLN 97 HG3 -0.02 0.06 0.00 -0.04 2.39 2.39 1yvyA1 GLN 97 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.83 1yvyA1 GLN 97 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.59 1yvyA1 LEU 98 H -0.16 0.57 -0.07 -0.55 8.37 8.15 1yvyA1 LEU 98 HA -0.16 -0.00 0.48 -0.75 4.35 3.91 1yvyA1 LEU 98 HB2 -0.33 0.07 0.09 -0.04 1.64 1.43 1yvyA1 LEU 98 HB3 -0.24 -0.06 -0.03 -0.04 1.64 1.28 1yvyA1 LEU 98 HG -0.07 0.26 0.03 -0.04 1.64 1.82 1yvyA1 LEU 98 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 1yvyA1 LEU 98 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.66 1yvyA1 LYS 99 H -0.50 0.70 -0.16 -0.55 8.42 7.91 1yvyA1 LYS 99 HA -0.49 0.04 0.50 -0.75 4.32 3.62 1yvyA1 LYS 99 HB2 -1.19 -0.05 -0.03 -0.04 1.87 0.56 1yvyA1 LYS 99 HB3 -0.37 0.08 0.01 -0.04 1.79 1.46 1yvyA1 LYS 99 HG2 -0.15 0.05 -0.02 -0.04 1.46 1.30 1yvyA1 LYS 99 HG3 -0.27 -0.02 0.03 -0.04 1.46 1.15 1yvyA1 LYS 99 HD2 0.19 -0.10 -0.08 -0.04 1.69 1.65 1yvyA1 LYS 99 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.53 1yvyA1 LYS 99 HE2 0.06 0.09 -0.29 -0.04 2.99 2.81 1yvyA1 LYS 99 HE3 0.12 0.00 -0.02 -0.04 2.99 3.05 1yvyA1 ALA 100 H -0.19 0.23 -0.40 -0.55 8.40 7.50 1yvyA1 LEU 101 H -0.12 0.52 -0.06 -0.55 8.37 8.16 1yvyA1 LEU 101 HA -0.06 -0.00 0.40 -0.75 4.35 3.93 1yvyA1 LEU 101 HB2 -0.11 0.08 0.14 -0.04 1.64 1.71 1yvyA1 LEU 101 HB3 -0.07 -0.03 0.00 -0.04 1.64 1.50 1yvyA1 LEU 101 HG -0.07 0.15 0.13 -0.04 1.64 1.81 1yvyA1 LEU 101 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 1yvyA1 LEU 101 HD23 -0.03 -0.02 0.09 -0.04 0.89 0.89 1yvyA1 ALA 102 H -0.16 0.47 -0.24 -0.55 8.40 7.92 1yvyA1 ALA 102 HA -0.11 -0.05 0.35 -0.75 4.34 3.77 1yvyA1 ALA 102 HB3 -0.18 0.02 0.04 -0.04 1.41 1.25 1yvyA1 GLY 103 H -0.11 0.57 -0.27 -0.55 8.43 8.07 1yvyA1 GLY 103 HA2 -0.04 -0.07 0.10 -0.51 4.01 3.49 1yvyA1 GLY 103 HA3 -0.05 0.24 0.22 -0.51 4.01 3.91 1yvyA1 LYS 104 H -0.06 0.64 -0.17 -0.55 8.42 8.28 1yvyA1 LYS 104 HA -0.03 -0.01 0.42 -0.75 4.32 3.95 1yvyA1 LYS 104 HB2 -0.04 0.06 0.20 -0.04 1.87 2.04 1yvyA1 LYS 104 HB3 -0.03 -0.07 -0.01 -0.04 1.79 1.64 1yvyA1 LYS 104 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1yvyA1 LYS 104 HG3 -0.04 0.15 0.07 -0.04 1.46 1.61 1yvyA1 LYS 104 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1yvyA1 LYS 104 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.53 1yvyA1 LYS 104 HE2 -0.05 -0.03 -0.35 -0.04 2.99 2.52 1yvyA1 LYS 104 HE3 -0.04 0.04 -0.13 -0.04 2.99 2.81 1yvyA1 GLU 105 H -0.05 0.64 0.01 -0.55 8.60 8.66 1yvyA1 GLU 105 HA -0.03 -0.03 0.37 -0.75 4.29 3.86 1yvyA1 GLU 105 HB2 -0.05 -0.05 0.13 -0.04 2.09 2.07 1yvyA1 GLU 105 HB3 -0.07 0.15 0.15 -0.04 1.99 2.17 1yvyA1 GLU 105 HG2 -0.09 -0.16 -0.04 -0.04 2.34 2.01 1yvyA1 GLU 105 HG3 -0.07 0.02 -0.21 -0.04 2.34 2.03 1yvyA1 LEU 106 H -0.04 0.47 -0.53 -0.55 8.37 7.72 1yvyA1 LEU 106 HA -0.03 0.08 0.72 -0.75 4.35 4.37 1yvyA1 LEU 106 HB2 -0.03 0.15 -0.04 -0.04 1.64 1.68 1yvyA1 LEU 106 HB3 -0.02 -0.11 0.05 -0.04 1.64 1.52 1yvyA1 LEU 106 HG -0.08 -0.03 -0.16 -0.04 1.64 1.33 1yvyA1 LEU 106 HD13 -0.06 0.00 -0.25 -0.04 0.93 0.58 1yvyA1 LEU 106 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 1yvyA1 SER 107 H -0.02 0.60 -0.34 -0.55 8.46 8.16 1yvyA1 SER 107 HA -0.01 0.01 0.89 -0.75 4.49 4.63 1yvyA1 SER 107 HB2 -0.02 0.11 0.24 -0.04 3.95 4.24 1yvyA1 SER 107 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 1yvyA1 ASN 108 H -0.01 0.12 -0.01 -0.55 8.53 8.08 1yvyA1 ASN 108 HA -0.01 0.39 0.46 -0.75 4.76 4.84 1yvyA1 ASN 108 HB2 -0.01 0.19 0.17 -0.04 2.88 3.19 1yvyA1 ASN 108 HB3 -0.01 -0.09 0.21 -0.04 2.79 2.86 1yvyA1 ASN 108 HD21 -0.01 -0.06 -0.10 -0.04 7.03 6.82 1yvyA1 ASN 108 HD22 -0.01 0.13 -0.19 -0.04 7.74 7.62 1yvyA1 LYS 109 H -0.02 0.16 -0.01 -0.55 8.42 8.00 1yvyA1 LYS 109 HA -0.01 0.06 0.46 -0.75 4.32 4.07 1yvyA1 LYS 109 HB2 0.00 -0.00 0.06 -0.04 1.87 1.89 1yvyA1 LYS 109 HB3 -0.00 0.21 -0.09 -0.04 1.79 1.86 1yvyA1 LYS 109 HG2 -0.01 0.00 -0.76 -0.04 1.46 0.66 1yvyA1 LYS 109 HG3 -0.01 -0.05 -0.48 -0.04 1.46 0.88 1yvyA1 LYS 109 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 1yvyA1 LYS 109 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.50 1yvyA1 LYS 109 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 1yvyA1 LYS 109 HE3 -0.00 0.21 -0.09 -0.04 2.99 3.06 1yvyA1 PRO 110 HA -0.08 0.04 0.73 -0.51 4.44 4.62 1yvyA1 PRO 110 HB2 -0.13 0.05 0.05 -0.04 2.28 2.20 1yvyA1 PRO 110 HB3 -0.06 -0.04 0.12 -0.04 2.02 2.00 1yvyA1 PRO 110 HG2 -0.00 0.07 0.20 -0.04 2.03 2.26 1yvyA1 PRO 110 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1yvyA1 PRO 110 HD2 -0.00 0.16 0.24 -0.04 3.68 4.03 1yvyA1 PRO 110 HD3 -0.01 0.09 0.18 -0.04 3.65 3.87 1yvyA1 LEU 111 H -0.10 0.50 0.47 -0.55 8.37 8.69 1yvyA1 LEU 111 HA -0.03 0.19 0.94 -0.75 4.35 4.70 1yvyA1 LEU 111 HB2 -0.03 -0.09 0.07 -0.04 1.64 1.55 1yvyA1 LEU 111 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 1yvyA1 LEU 111 HG -0.02 0.10 -0.08 -0.04 1.64 1.60 1yvyA1 LEU 111 HD13 0.01 0.05 -0.02 -0.04 0.93 0.93 1yvyA1 LEU 111 HD23 -0.00 0.03 -0.17 -0.04 0.89 0.70 1yvyA1 TYR 112 H 0.12 0.66 0.38 -0.55 8.29 8.91 1yvyA1 TYR 112 HA 0.00 0.21 0.96 -0.75 4.56 4.98 1yvyA1 TYR 112 HB2 -0.03 -0.03 0.05 -0.04 3.06 3.01 1yvyA1 TYR 112 HB3 -0.02 -0.00 -0.05 -0.04 2.98 2.87 1yvyA1 TYR 112 HD2 -0.02 0.04 -0.22 -0.04 7.15 6.91 1yvyA1 TYR 112 HE2 0.01 0.05 -0.15 -0.04 6.85 6.72 1yvyA1 VAL 113 H 0.07 0.78 0.34 -0.55 8.24 8.88 1yvyA1 VAL 113 HA 0.06 0.38 1.07 -0.75 4.13 4.89 1yvyA1 VAL 113 HB 0.13 -0.08 0.06 -0.04 2.12 2.19 1yvyA1 VAL 113 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 1yvyA1 VAL 113 HG23 0.07 -0.01 -0.18 -0.04 0.95 0.78 1yvyA1 VAL 114 H 0.03 0.50 0.22 -0.55 8.24 8.43 1yvyA1 VAL 114 HA -0.23 0.05 1.08 -0.75 4.13 4.28 1yvyA1 VAL 114 HB 0.05 -0.05 0.07 -0.04 2.12 2.15 1yvyA1 VAL 114 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.74 1yvyA1 VAL 114 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.71 1yvyA1 ASP 115 H -0.46 0.16 0.13 -0.55 8.40 7.68 1yvyA1 ASP 115 HA -0.51 0.27 1.03 -0.75 4.63 4.66 1yvyA1 ASP 115 HB2 -0.76 -0.05 0.15 -0.04 2.71 2.01 1yvyA1 ASP 115 HB3 -2.88 0.04 -0.02 -0.04 2.70 -0.20 1yvyA1 LEU 116 H -0.19 0.77 0.37 -0.55 8.37 8.78 1yvyA1 LEU 116 HA -0.25 0.19 0.91 -0.75 4.35 4.45 1yvyA1 LEU 116 HB2 0.03 -0.06 -0.11 -0.04 1.64 1.46 1yvyA1 LEU 116 HB3 0.11 0.08 -0.01 -0.04 1.64 1.79 1yvyA1 LEU 116 HG -0.07 -0.17 -0.84 -0.04 1.64 0.52 1yvyA1 LEU 116 HD13 0.10 0.01 -0.36 -0.04 0.93 0.64 1yvyA1 LEU 116 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 1yvyA1 PHE 117 H 0.15 0.67 0.31 -0.55 8.34 8.92 1yvyA1 PHE 117 HA 0.16 0.25 1.03 -0.75 4.62 5.30 1yvyA1 PHE 117 HB2 0.15 -0.02 0.04 -0.04 3.15 3.27 1yvyA1 PHE 117 HB3 0.11 0.14 -0.10 -0.04 3.06 3.17 1yvyA1 PHE 117 HD2 0.11 0.06 -0.17 -0.04 7.28 7.24 1yvyA1 PHE 117 HE2 0.01 -0.09 -0.11 -0.04 7.38 7.15 1yvyA1 PHE 117 HZ 0.11 -0.00 -0.12 -0.04 7.32 7.27 1yvyA1 CYS 118 H 0.27 0.62 0.29 -0.55 8.50 9.14 1yvyA1 CYS 118 HA 0.40 0.19 0.91 -0.75 4.58 5.33 1yvyA1 CYS 118 HB2 0.24 -0.04 -0.03 -0.04 2.97 3.11 1yvyA1 CYS 118 HB3 0.12 -0.05 0.21 -0.04 2.97 3.21 1yvyA1 GLY 119 H 0.27 0.70 0.19 -0.55 8.43 9.05 1yvyA1 GLY 119 HA2 0.53 0.03 0.45 -0.51 4.01 4.50 1yvyA1 GLY 119 HA3 0.18 0.16 0.81 -0.51 4.01 4.65 1yvyA1 ALA 120 H 0.41 0.49 0.10 -0.55 8.40 8.85 1yvyA1 ALA 120 HA 0.10 0.10 0.42 -0.75 4.34 4.20 1yvyA1 ALA 120 HB3 0.17 -0.01 0.01 -0.04 1.41 1.54 1yvyA1 ASN 121 H -0.31 0.10 -0.40 -0.55 8.53 7.37 1yvyA1 ASN 121 HA -0.11 0.04 0.55 -0.75 4.76 4.49 1yvyA1 ASN 121 HB2 -0.60 -0.05 -0.08 -0.04 2.88 2.11 1yvyA1 ASN 121 HB3 -0.73 0.19 0.02 -0.04 2.79 2.23 1yvyA1 ASN 121 HD21 -0.08 -0.11 -0.06 -0.04 7.03 6.74 1yvyA1 ASN 121 HD22 -0.21 0.74 0.01 -0.04 7.74 8.24 1yvyA1 GLU 122 H -0.10 0.17 0.07 -0.55 8.60 8.19 1yvyA1 GLU 122 HA -0.22 0.06 0.21 -0.75 4.29 3.59 1yvyA1 ASN 123 H -0.13 -0.01 -0.44 -0.55 8.53 7.41 1yvyA1 ASN 123 HA -0.10 0.13 0.76 -0.75 4.76 4.79 1yvyA1 THR 124 H -0.08 0.14 0.14 -0.55 8.28 7.93 1yvyA1 THR 124 HA -0.05 0.02 0.31 -0.75 4.39 3.92 1yvyA1 ARG 125 H -0.14 0.06 -0.41 -0.55 8.46 7.42 1yvyA1 ARG 125 HA -0.07 0.17 0.67 -0.75 4.34 4.35 1yvyA1 LEU 126 H 0.04 0.56 0.31 -0.55 8.37 8.73 1yvyA1 LEU 126 HA -0.01 0.19 1.03 -0.75 4.35 4.81 1yvyA1 LEU 126 HB2 0.05 -0.04 0.11 -0.04 1.64 1.72 1yvyA1 LEU 126 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 1yvyA1 LEU 126 HG -0.00 0.04 -0.07 -0.04 1.64 1.57 1yvyA1 LEU 126 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1yvyA1 LEU 126 HD23 -0.07 0.03 -0.34 -0.04 0.89 0.47 1yvyA1 LYS 127 H 0.02 0.18 0.21 -0.55 8.42 8.27 1yvyA1 LYS 127 HA 0.33 0.23 0.82 -0.75 4.32 4.95 1yvyA1 LYS 127 HB2 -0.19 -0.07 0.25 -0.04 1.87 1.81 1yvyA1 LYS 127 HB3 -0.83 0.02 -0.09 -0.04 1.79 0.85 1yvyA1 LYS 127 HG2 0.30 0.00 -0.10 -0.04 1.46 1.62 1yvyA1 LYS 127 HG3 -0.03 -0.00 -0.02 -0.04 1.46 1.37 1yvyA1 LYS 127 HD2 -0.34 0.59 0.09 -0.04 1.69 1.99 1yvyA1 LYS 127 HD3 -0.76 -0.16 -0.08 -0.04 1.68 0.65 1yvyA1 LYS 127 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1yvyA1 LYS 127 HE3 -0.10 0.01 0.02 -0.04 2.99 2.88 1yvyA1 ILE 128 H 0.24 0.85 0.39 -0.55 8.25 9.18 1yvyA1 ILE 128 HA 0.00 0.34 1.19 -0.75 4.18 4.96 1yvyA1 ILE 128 HB -0.28 -0.06 -0.08 -0.04 1.89 1.43 1yvyA1 ILE 128 HG12 0.06 0.10 -0.19 -0.04 1.49 1.42 1yvyA1 ILE 128 HG13 -0.12 -0.03 -0.19 -0.04 1.21 0.82 1yvyA1 ILE 128 HG23 -0.55 -0.01 -0.16 -0.04 0.93 0.17 1yvyA1 ILE 128 HD13 0.04 0.01 -0.43 -0.04 0.88 0.46 1yvyA1 ARG 129 H -0.16 0.66 0.44 -0.55 8.46 8.84 1yvyA1 ARG 129 HA -0.16 0.21 1.10 -0.75 4.34 4.74 1yvyA1 ARG 129 HB2 0.10 0.00 -0.01 -0.04 1.90 1.95 1yvyA1 ARG 129 HB3 -0.07 0.02 0.17 -0.04 1.80 1.88 1yvyA1 ARG 129 HG2 -0.13 -0.05 -0.30 -0.04 1.67 1.14 1yvyA1 ARG 129 HG3 -0.03 0.04 -0.10 -0.04 1.67 1.54 1yvyA1 ARG 129 HD2 0.22 0.03 -0.08 -0.04 3.22 3.35 1yvyA1 ARG 129 HD3 0.24 -0.02 -0.11 -0.04 3.22 3.28 1yvyA1 PHE 130 H -0.01 0.59 0.33 -0.55 8.34 8.69 1yvyA1 PHE 130 HA -0.08 0.22 1.01 -0.75 4.62 5.02 1yvyA1 PHE 130 HB2 -0.09 0.00 0.14 -0.04 3.15 3.16 1yvyA1 PHE 130 HB3 -0.07 -0.05 -0.01 -0.04 3.06 2.89 1yvyA1 PHE 130 HD2 -0.13 0.06 -0.08 -0.04 7.28 7.09 1yvyA1 PHE 130 HE2 -0.49 0.01 -0.15 -0.04 7.38 6.71 1yvyA1 PHE 130 HZ -0.67 0.03 -0.16 -0.04 7.32 6.48 1yvyA1 VAL 131 H 0.06 0.47 0.34 -0.55 8.24 8.56 1yvyA1 VAL 131 HA 0.05 0.32 0.99 -0.75 4.13 4.74 1yvyA1 VAL 131 HB -0.04 -0.04 0.17 -0.04 2.12 2.17 1yvyA1 VAL 131 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 1yvyA1 VAL 131 HG23 -0.02 -0.00 -0.26 -0.04 0.95 0.63 1yvyA1 MET 132 H 0.06 0.61 0.37 -0.55 8.47 8.96 1yvyA1 MET 132 HA -0.07 0.30 0.80 -0.75 4.52 4.80 1yvyA1 MET 132 HB2 -0.18 -0.17 0.19 -0.04 2.15 1.95 1yvyA1 MET 132 HB3 -0.11 0.04 -0.00 -0.04 2.03 1.91 1yvyA1 MET 132 HG2 -0.02 0.03 -0.12 -0.04 2.63 2.48 1yvyA1 MET 132 HG3 -0.19 -0.06 -0.15 -0.04 2.56 2.12 1yvyA1 MET 132 HE3 -0.12 -0.01 -0.27 -0.04 2.10 1.66 1yvyA1 GLU 133 H -0.09 0.17 0.22 -0.55 8.60 8.35 1yvyA1 GLU 133 HA 0.12 0.25 0.94 -0.75 4.29 4.84 1yvyA1 GLU 133 HB2 0.03 0.09 0.15 -0.04 2.09 2.32 1yvyA1 GLU 133 HB3 -0.01 0.09 0.02 -0.04 1.99 2.05 1yvyA1 GLU 133 HG2 -0.11 -0.09 0.10 -0.04 2.34 2.20 1yvyA1 GLU 133 HG3 -0.02 -0.06 -0.18 -0.04 2.34 2.03 1yvyA1 VAL 134 H -0.13 0.02 -0.03 -0.55 8.24 7.55 1yvyA1 VAL 134 HA -0.00 0.28 0.91 -0.75 4.13 4.56 1yvyA1 VAL 134 HB -0.49 -0.09 0.13 -0.04 2.12 1.64 1yvyA1 VAL 134 HG13 -0.40 -0.02 -0.05 -0.04 0.97 0.46 1yvyA1 VAL 134 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.81 1yvyA1 ALA 135 H -0.11 0.31 0.10 -0.55 8.40 8.15 1yvyA1 ALA 135 HA -1.21 0.08 0.28 -0.75 4.34 2.73 1yvyA1 ALA 135 HB3 -0.16 0.06 -0.01 -0.04 1.41 1.27 1yvyA1 TRP 136 H 0.14 0.24 -0.11 -0.55 7.97 7.70 1yvyA1 TRP 136 HA 0.12 0.09 0.34 -0.75 4.62 4.42 1yvyA1 TRP 136 HB2 0.14 0.01 -0.02 -0.04 3.23 3.32 1yvyA1 TRP 136 HB3 0.08 0.10 0.02 -0.04 3.23 3.39 1yvyA1 TRP 136 HD1 0.11 0.30 0.03 -0.04 7.22 7.62 1yvyA1 TRP 136 HE1 0.24 0.36 0.09 -0.04 10.20 10.85 1yvyA1 TRP 136 HE3 0.09 -0.07 -0.38 -0.04 7.59 7.19 1yvyA1 TRP 136 HZ2 0.41 0.03 -0.04 -0.04 7.44 7.80 1yvyA1 TRP 136 HZ3 -0.12 -0.10 -0.08 -0.04 7.13 6.78 1yvyA1 TRP 136 HH2 0.10 0.31 0.02 -0.04 7.19 7.58 1yvyA1 GLN 137 H -0.68 0.19 -0.50 -0.55 8.47 6.94 1yvyA1 GLN 137 HA -0.50 0.06 0.41 -0.75 4.36 3.57 1yvyA1 GLN 137 HB2 -0.49 0.15 0.11 -0.04 2.15 1.88 1yvyA1 GLN 137 HB3 -0.42 -0.01 -0.01 -0.04 2.02 1.54 1yvyA1 GLN 137 HG2 -1.18 0.04 -0.02 -0.04 2.40 1.21 1yvyA1 GLN 137 HG3 -1.70 -0.02 -0.03 -0.04 2.39 0.61 1yvyA1 GLN 137 HE21 -0.84 -0.09 -0.02 -0.04 6.97 5.97 1yvyA1 GLN 137 HE22 -0.49 0.07 -0.01 -0.04 7.69 7.21 1yvyA1 ALA 138 H -0.25 0.41 -0.21 -0.55 8.40 7.80 1yvyA1 ALA 138 HA -0.09 0.01 0.33 -0.75 4.34 3.83 1yvyA1 ALA 138 HB3 -0.17 0.04 -0.03 -0.04 1.41 1.21 1yvyA1 HIS 139 H 0.10 0.38 -0.29 -0.55 8.41 8.06 1yvyA1 HIS 139 HA -0.00 0.07 0.35 -0.75 4.63 4.30 1yvyA1 HIS 139 HB2 0.08 -0.02 -0.03 -0.04 3.26 3.25 1yvyA1 HIS 139 HB3 0.21 0.07 0.11 -0.04 3.20 3.55 1yvyA1 HIS 139 HD2 0.09 -0.04 0.05 -0.04 6.97 7.03 1yvyA1 HIS 139 HE1 0.15 0.06 -0.32 -0.04 7.75 7.61 1yvyA1 PHE 140 H 0.24 0.46 -0.33 -0.55 8.34 8.15 1yvyA1 PHE 140 HA -0.17 0.03 0.35 -0.75 4.62 4.08 1yvyA1 PHE 140 HB2 0.19 0.03 0.07 -0.04 3.15 3.40 1yvyA1 PHE 140 HB3 -0.05 0.17 0.17 -0.04 3.06 3.31 1yvyA1 PHE 140 HD2 -0.10 0.06 -0.16 -0.04 7.28 7.03 1yvyA1 PHE 140 HE2 -0.48 -0.03 -0.16 -0.04 7.38 6.68 1yvyA1 PHE 140 HZ -0.95 -0.05 -0.25 -0.04 7.32 6.02 1yvyA1 VAL 141 H 0.04 0.42 -0.15 -0.55 8.24 8.01 1yvyA1 VAL 141 HA -0.03 -0.03 0.25 -0.75 4.13 3.57 1yvyA1 VAL 141 HB -0.60 0.02 -0.10 -0.04 2.12 1.40 1yvyA1 VAL 141 HG13 -0.92 0.00 -0.06 -0.04 0.97 -0.05 1yvyA1 VAL 141 HG23 -0.20 0.03 -0.04 -0.04 0.95 0.71 1yvyA1 THR 142 H -0.04 0.32 -0.58 -0.55 8.28 7.43 1yvyA1 THR 142 HA -0.00 0.03 0.26 -0.75 4.39 3.92 1yvyA1 THR 142 HB 0.06 0.11 0.04 -0.04 4.32 4.49 1yvyA1 THR 142 HG23 -0.13 -0.02 -0.07 -0.04 1.22 0.96 1yvyA1 ASN 143 H -0.17 0.38 -0.28 -0.55 8.53 7.91 1yvyA1 ASN 143 HA -0.09 0.07 0.47 -0.75 4.76 4.46 1yvyA1 ASN 143 HB2 -0.41 0.09 0.09 -0.04 2.88 2.62 1yvyA1 ASN 143 HB3 -0.34 -0.18 -0.27 -0.04 2.79 1.96 1yvyA1 ASN 143 HD21 -0.11 0.46 0.11 -0.04 7.03 7.45 1yvyA1 ASN 143 HD22 -0.24 -0.18 -0.48 -0.04 7.74 6.80 1yvyA1 MET 144 H -0.47 0.54 -0.10 -0.55 8.47 7.89 1yvyA1 MET 144 HA -0.44 -0.01 0.33 -0.75 4.52 3.65 1yvyA1 MET 144 HB2 -0.73 0.05 -0.06 -0.04 2.15 1.37 1yvyA1 MET 144 HB3 -0.79 -0.08 -0.01 -0.04 2.03 1.10 1yvyA1 MET 144 HG2 -1.42 0.15 -0.08 -0.04 2.63 1.23 1yvyA1 MET 144 HG3 -1.18 -0.10 -0.14 -0.04 2.56 1.09 1yvyA1 MET 144 HE3 -0.33 -0.01 -0.28 -0.04 2.10 1.43 1yvyA1 PHE 145 H 0.01 0.49 -0.36 -0.55 8.34 7.93 1yvyA1 PHE 145 HA 0.03 0.04 0.99 -0.75 4.62 4.93 1yvyA1 PHE 145 HB2 0.02 0.15 -0.05 -0.04 3.15 3.23 1yvyA1 PHE 145 HB3 0.12 0.12 0.05 -0.04 3.06 3.31 1yvyA1 PHE 145 HD2 -0.02 0.13 -0.03 -0.04 7.28 7.31 1yvyA1 PHE 145 HE2 0.03 -0.07 -0.17 -0.04 7.38 7.13 1yvyA1 PHE 145 HZ 0.23 0.06 -0.10 -0.04 7.32 7.47 1yvyA1 ILE 146 H 0.33 0.60 0.28 -0.55 8.25 8.91 1yvyA1 ILE 146 HA 0.16 0.06 0.57 -0.75 4.18 4.21 1yvyA1 ILE 146 HB 0.38 -0.09 0.06 -0.04 1.89 2.19 1yvyA1 ILE 146 HG12 0.24 0.04 -0.06 -0.04 1.49 1.68 1yvyA1 ILE 146 HG13 0.22 0.07 -0.41 -0.04 1.21 1.05 1yvyA1 ILE 146 HG23 0.22 0.01 -0.14 -0.04 0.93 0.97 1yvyA1 ILE 146 HD13 0.14 0.00 -0.30 -0.04 0.88 0.68 1yvyA1 ARG 147 H 0.15 0.17 0.24 -0.55 8.46 8.46 1yvyA1 ARG 147 HA 0.04 0.15 0.71 -0.75 4.34 4.49 1yvyA1 ARG 147 HB2 0.14 -0.06 0.25 -0.04 1.90 2.19 1yvyA1 ARG 147 HB3 0.06 0.02 0.09 -0.04 1.80 1.94 1yvyA1 ARG 147 HG2 0.03 -0.06 0.05 -0.04 1.67 1.65 1yvyA1 ARG 147 HG3 0.09 0.15 0.03 -0.04 1.67 1.90 1yvyA1 ARG 147 HD2 0.17 -0.13 0.08 -0.04 3.22 3.30 1yvyA1 ARG 147 HD3 0.11 0.20 0.11 -0.04 3.22 3.59 1yvyA1 PRO 148 HA 0.27 0.07 0.40 -0.51 4.44 4.67 1yvyA1 PRO 148 HB2 0.09 -0.26 -0.06 -0.04 2.28 2.00 1yvyA1 PRO 148 HB3 -0.19 0.11 -0.01 -0.04 2.02 1.89 1yvyA1 PRO 148 HG2 -0.09 -0.09 0.05 -0.04 2.03 1.86 1yvyA1 PRO 148 HG3 -0.31 0.17 0.00 -0.04 2.03 1.85 1yvyA1 PRO 148 HD2 -0.10 0.12 0.35 -0.04 3.68 4.01 1yvyA1 PRO 148 HD3 -0.23 0.17 0.35 -0.04 3.65 3.90 1yvyA1 THR 149 H 0.17 0.08 0.16 -0.55 8.28 8.14 1yvyA1 THR 149 HA 0.08 0.32 0.62 -0.75 4.39 4.65 1yvyA1 THR 149 HB 0.07 0.07 0.28 -0.04 4.32 4.70 1yvyA1 THR 149 HG23 0.09 0.05 0.07 -0.04 1.22 1.40 1yvyA1 GLU 150 H 0.06 0.26 -0.55 -0.55 8.60 7.83 1yvyA1 GLU 150 HA 0.07 0.09 0.27 -0.75 4.29 3.96 1yvyA1 GLU 151 H 0.08 0.22 -1.35 -0.55 8.60 7.01 1yvyA1 GLU 151 HA 0.06 0.18 0.62 -0.75 4.29 4.40 1yvyA1 GLU 152 H 0.13 -0.03 -0.10 -0.55 8.60 8.06 1yvyA1 GLU 152 HA 0.17 0.16 0.35 -0.75 4.29 4.21 1yvyA1 GLU 152 HB2 0.31 -0.15 0.03 -0.04 2.09 2.24 1yvyA1 GLU 152 HB3 0.46 0.14 0.01 -0.04 1.99 2.56 1yvyA1 GLU 152 HG2 0.14 0.10 -0.00 -0.04 2.34 2.54 1yvyA1 GLU 152 HG3 0.15 -0.10 0.07 -0.04 2.34 2.41 1yvyA1 LEU 153 H 0.13 -0.12 -0.82 -0.55 8.37 7.01 1yvyA1 LEU 153 HA 0.25 0.14 0.40 -0.75 4.35 4.39 1yvyA1 LYS 154 H 0.11 0.36 -0.80 -0.55 8.42 7.53 1yvyA1 LYS 154 HA 0.05 0.03 0.35 -0.75 4.32 4.01 1yvyA1 GLY 155 H 0.10 0.16 -0.29 -0.55 8.43 7.86 1yvyA1 GLY 155 HA2 0.06 0.23 0.81 -0.51 4.01 4.61 1yvyA1 GLY 155 HA3 0.05 -0.04 0.28 -0.51 4.01 3.78 1yvyA1 PHE 156 H 0.23 0.32 -0.42 -0.55 8.34 7.92 1yvyA1 PHE 156 HA 0.07 0.05 0.43 -0.75 4.62 4.41 1yvyA1 PHE 156 HB2 0.03 -0.04 0.03 -0.04 3.15 3.13 1yvyA1 PHE 156 HB3 0.05 0.01 0.06 -0.04 3.06 3.13 1yvyA1 PHE 156 HD2 -0.06 0.00 -0.31 -0.04 7.28 6.88 1yvyA1 PHE 156 HE2 -0.45 -0.02 -0.34 -0.04 7.38 6.53 1yvyA1 PHE 156 HZ -0.13 0.09 -0.02 -0.04 7.32 7.22 1yvyA1 GLU 157 H -0.32 0.18 0.11 -0.55 8.60 8.03 1yvyA1 GLU 157 HA 0.03 0.19 0.82 -0.75 4.29 4.58 1yvyA1 PRO 158 HA 0.03 -0.04 0.23 -0.51 4.44 4.14 1yvyA1 PRO 158 HB2 0.10 0.05 -0.09 -0.04 2.28 2.30 1yvyA1 PRO 158 HB3 0.13 0.03 -0.10 -0.04 2.02 2.05 1yvyA1 PRO 158 HG2 0.25 0.02 -0.03 -0.04 2.03 2.22 1yvyA1 PRO 158 HG3 0.50 -0.01 -0.12 -0.04 2.03 2.36 1yvyA1 PRO 158 HD2 0.13 0.10 0.12 -0.04 3.68 3.98 1yvyA1 PRO 158 HD3 0.28 0.38 -0.03 -0.04 3.65 4.24 1yvyA1 ASP 159 H -0.00 0.64 0.43 -0.55 8.40 8.92 1yvyA1 ASP 159 HA -0.04 0.12 0.73 -0.75 4.63 4.69 1yvyA1 ASP 159 HB2 0.00 0.01 0.19 -0.04 2.71 2.87 1yvyA1 ASP 159 HB3 -0.09 -0.00 0.16 -0.04 2.70 2.72 1yvyA1 PHE 160 H 0.09 0.39 0.30 -0.55 8.34 8.57 1yvyA1 PHE 160 HA -0.01 0.36 0.79 -0.75 4.62 5.01 1yvyA1 PHE 160 HB2 0.01 -0.02 -0.27 -0.04 3.15 2.83 1yvyA1 PHE 160 HB3 -0.03 -0.10 -0.05 -0.04 3.06 2.84 1yvyA1 PHE 160 HD2 0.09 0.01 -0.21 -0.04 7.28 7.13 1yvyA1 PHE 160 HE2 0.15 -0.05 -0.20 -0.04 7.38 7.24 1yvyA1 PHE 160 HZ 0.25 -0.08 -0.33 -0.04 7.32 7.12 1yvyA1 VAL 161 H -0.52 0.73 0.40 -0.55 8.24 8.30 1yvyA1 VAL 161 HA -0.22 0.16 1.14 -0.75 4.13 4.46 1yvyA1 VAL 161 HB -0.38 0.06 0.12 -0.04 2.12 1.87 1yvyA1 VAL 161 HG13 -0.84 -0.02 -0.17 -0.04 0.97 -0.10 1yvyA1 VAL 161 HG23 -0.20 -0.00 -0.14 -0.04 0.95 0.57 1yvyA1 VAL 162 H -0.30 0.91 0.45 -0.55 8.24 8.76 1yvyA1 VAL 162 HA -0.02 0.17 1.15 -0.75 4.13 4.68 1yvyA1 VAL 162 HB -0.26 -0.06 0.13 -0.04 2.12 1.89 1yvyA1 VAL 162 HG13 0.15 -0.02 -0.23 -0.04 0.97 0.83 1yvyA1 VAL 162 HG23 -0.07 -0.00 -0.22 -0.04 0.95 0.62 1yvyA1 LEU 163 H -0.07 0.74 0.34 -0.55 8.37 8.85 1yvyA1 LEU 163 HA -0.07 0.25 1.06 -0.75 4.35 4.83 1yvyA1 LEU 163 HB2 -0.12 -0.06 0.20 -0.04 1.64 1.61 1yvyA1 LEU 163 HB3 -0.10 0.03 -0.05 -0.04 1.64 1.49 1yvyA1 LEU 163 HG -0.16 -0.02 -0.16 -0.04 1.64 1.26 1yvyA1 LEU 163 HD13 -0.08 0.02 -0.10 -0.04 0.93 0.73 1yvyA1 LEU 163 HD23 -0.15 0.03 -0.16 -0.04 0.89 0.56 1yvyA1 ASN 164 H -0.06 0.77 0.34 -0.55 8.53 9.04 1yvyA1 ASN 164 HA -0.13 0.08 0.87 -0.75 4.76 4.82 1yvyA1 ASN 164 HB2 -0.09 0.02 0.06 -0.04 2.88 2.82 1yvyA1 ASN 164 HB3 -0.16 -0.05 0.32 -0.04 2.79 2.86 1yvyA1 ASN 164 HD21 -0.32 0.03 -0.04 -0.04 7.03 6.67 1yvyA1 ASN 164 HD22 -0.22 0.02 -0.04 -0.04 7.74 7.46 1yvyA1 ALA 165 H -0.17 0.72 0.28 -0.55 8.40 8.68 1yvyA1 ALA 165 HA -0.18 0.14 0.89 -0.75 4.34 4.44 1yvyA1 ALA 165 HB3 -0.13 0.03 0.11 -0.04 1.41 1.39 1yvyA1 SER 166 H -0.41 0.14 -0.29 -0.55 8.46 7.34 1yvyA1 SER 166 HA -0.34 -0.11 0.37 -0.75 4.49 3.65 1yvyA1 SER 166 HB2 -1.44 -0.07 -0.28 -0.04 3.95 2.12 1yvyA1 SER 166 HB3 -0.62 0.17 0.00 -0.04 3.93 3.44 1yvyA1 LYS 167 H -0.41 0.08 -0.25 -0.55 8.42 7.30 1yvyA1 LYS 167 HA 0.16 0.04 0.46 -0.75 4.32 4.23 1yvyA1 LYS 167 HB2 -0.06 0.07 0.01 -0.04 1.87 1.85 1yvyA1 LYS 167 HB3 0.11 0.03 0.08 -0.04 1.79 1.97 1yvyA1 LYS 167 HG2 0.46 -0.03 -0.01 -0.04 1.46 1.83 1yvyA1 LYS 167 HG3 -0.34 -0.10 -0.02 -0.04 1.46 0.96 1yvyA1 LYS 167 HD2 0.19 -0.03 -0.03 -0.04 1.69 1.78 1yvyA1 LYS 167 HD3 0.03 0.09 -0.01 -0.04 1.68 1.75 1yvyA1 LYS 167 HE2 0.14 0.04 0.01 -0.04 2.99 3.13 1yvyA1 LYS 167 HE3 0.12 0.04 0.01 -0.04 2.99 3.13 1yvyA1 ALA 168 H -0.11 0.38 -0.31 -0.55 8.40 7.81 1yvyA1 ALA 168 HA 0.02 0.15 0.88 -0.75 4.34 4.63 1yvyA1 ALA 168 HB3 -0.05 0.02 0.08 -0.04 1.41 1.43 1yvyA1 LYS 169 H 0.01 0.18 0.20 -0.55 8.42 8.26 1yvyA1 LYS 169 HA 0.01 0.22 0.67 -0.75 4.32 4.47 1yvyA1 LYS 169 HB2 0.07 -0.05 0.10 -0.04 1.87 1.95 1yvyA1 LYS 169 HB3 0.08 0.09 -0.19 -0.04 1.79 1.73 1yvyA1 LYS 169 HG2 0.06 -0.00 -0.03 -0.04 1.46 1.44 1yvyA1 LYS 169 HG3 0.07 -0.10 -0.23 -0.04 1.46 1.15 1yvyA1 LYS 169 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 1yvyA1 LYS 169 HD3 0.10 0.05 -0.07 -0.04 1.68 1.72 1yvyA1 LYS 169 HE2 0.08 -0.07 -0.05 -0.04 2.99 2.91 1yvyA1 LYS 169 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 1yvyA1 VAL 170 H 0.06 0.41 0.17 -0.55 8.24 8.34 1yvyA1 VAL 170 HA 0.04 0.15 0.94 -0.75 4.13 4.51 1yvyA1 VAL 170 HB 0.10 0.07 0.10 -0.04 2.12 2.34 1yvyA1 VAL 170 HG13 0.04 -0.03 -0.26 -0.04 0.97 0.68 1yvyA1 VAL 170 HG23 -0.01 0.05 -0.24 -0.04 0.95 0.70 1yvyA1 GLU 171 H 0.06 0.24 0.03 -0.55 8.60 8.39 1yvyA1 GLU 171 HA 0.20 0.09 0.47 -0.75 4.29 4.29 1yvyA1 GLU 171 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 1yvyA1 GLU 171 HB3 0.04 0.04 0.05 -0.04 1.99 2.09 1yvyA1 GLU 171 HG2 0.07 0.04 0.02 -0.04 2.34 2.42 1yvyA1 GLU 171 HG3 0.07 -0.07 -0.02 -0.04 2.34 2.28 1yvyA1 ASN 172 H 0.01 0.13 -0.15 -0.55 8.53 7.97 1yvyA1 ASN 172 HA -0.15 0.14 0.52 -0.75 4.76 4.52 1yvyA1 ASN 172 HB2 -0.06 -0.02 0.15 -0.04 2.88 2.91 1yvyA1 ASN 172 HB3 -0.04 0.05 0.06 -0.04 2.79 2.82 1yvyA1 ASN 172 HD21 -0.03 0.05 -0.04 -0.04 7.03 6.97 1yvyA1 ASN 172 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.66 1yvyA1 PHE 173 H 0.03 0.45 -0.94 -0.55 8.34 7.32 1yvyA1 PHE 173 HA -0.04 0.03 0.24 -0.75 4.62 4.09 1yvyA1 PHE 173 HB2 -0.02 0.02 -0.17 -0.04 3.15 2.94 1yvyA1 PHE 173 HB3 -0.00 0.27 -0.16 -0.04 3.06 3.12 1yvyA1 PHE 173 HD2 0.01 0.16 -0.42 -0.04 7.28 6.99 1yvyA1 PHE 173 HE2 0.03 0.04 -0.07 -0.04 7.38 7.34 1yvyA1 PHE 173 HZ 0.03 0.01 -0.00 -0.04 7.32 7.31 1yvyA1 LYS 174 H -0.99 0.13 -0.22 -0.55 8.42 6.78 1yvyA1 LYS 174 HA -0.06 0.24 0.32 -0.75 4.32 4.06 1yvyA1 GLU 175 H -0.17 0.06 -0.29 -0.55 8.60 7.66 1yvyA1 GLU 175 HA -0.06 0.12 0.45 -0.75 4.29 4.04 1yvyA1 LEU 176 H -0.05 0.36 -0.19 -0.55 8.37 7.94 1yvyA1 LEU 176 HA -0.03 0.01 0.43 -0.75 4.35 4.01 1yvyA1 LEU 176 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 1yvyA1 LEU 176 HB3 -0.05 -0.06 0.09 -0.04 1.64 1.58 1yvyA1 LEU 176 HG -0.03 0.04 -0.01 -0.04 1.64 1.60 1yvyA1 LEU 176 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1yvyA1 LEU 176 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 1yvyA1 GLY 177 H -0.03 0.23 -0.79 -0.55 8.43 7.29 1yvyA1 GLY 177 HA2 -0.01 0.08 0.29 -0.51 4.01 3.85 1yvyA1 GLY 177 HA3 -0.05 -0.00 0.53 -0.51 4.01 3.98 1yvyA1 LEU 178 H -0.02 0.35 -0.11 -0.55 8.37 8.04 1yvyA1 LEU 178 HA -0.55 0.19 0.59 -0.75 4.35 3.82 1yvyA1 LEU 178 HB2 0.10 -0.04 0.00 -0.04 1.64 1.66 1yvyA1 LEU 178 HB3 -0.11 -0.05 0.16 -0.04 1.64 1.60 1yvyA1 LEU 178 HG -0.11 -0.06 -0.16 -0.04 1.64 1.26 1yvyA1 LEU 178 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1yvyA1 LEU 178 HD23 -0.56 0.02 -0.18 -0.04 0.89 0.12 1yvyA1 ASN 179 H 0.15 0.13 0.17 -0.55 8.53 8.44 1yvyA1 ASN 179 HA 0.17 0.20 0.79 -0.75 4.76 5.16 1yvyA1 ASN 179 HB2 0.24 0.10 0.05 -0.04 2.88 3.23 1yvyA1 ASN 179 HB3 0.21 0.06 0.06 -0.04 2.79 3.09 1yvyA1 ASN 179 HD21 0.05 -0.07 0.02 -0.04 7.03 6.99 1yvyA1 ASN 179 HD22 0.10 0.06 0.06 -0.04 7.74 7.91 1yvyA1 SER 180 H -0.13 0.28 0.15 -0.55 8.46 8.22 1yvyA1 SER 180 HA -1.83 0.12 0.46 -0.75 4.49 2.49 1yvyA1 SER 180 HB2 -0.32 -0.08 0.19 -0.04 3.95 3.70 1yvyA1 SER 180 HB3 -0.21 0.19 -0.25 -0.04 3.93 3.61 1yvyA1 GLU 181 H -0.41 0.15 0.15 -0.55 8.60 7.95 1yvyA1 GLU 181 HA 0.08 0.36 0.55 -0.75 4.29 4.52 1yvyA1 GLU 181 HB2 0.04 0.06 0.03 -0.04 2.09 2.17 1yvyA1 GLU 181 HB3 0.09 -0.21 0.02 -0.04 1.99 1.85 1yvyA1 GLU 181 HG2 0.35 0.11 0.02 -0.04 2.34 2.78 1yvyA1 GLU 181 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.38 1yvyA1 THR 182 H -0.08 -0.05 -0.44 -0.55 8.28 7.16 1yvyA1 THR 182 HA -0.02 0.23 0.66 -0.75 4.39 4.51 1yvyA1 THR 182 HB -0.07 -0.07 0.03 -0.04 4.32 4.16 1yvyA1 THR 182 HG23 -0.34 0.02 -0.14 -0.04 1.22 0.72 1yvyA1 ALA 183 H -0.04 0.57 0.26 -0.55 8.40 8.65 1yvyA1 ALA 183 HA 0.08 0.27 0.87 -0.75 4.34 4.81 1yvyA1 ALA 183 HB3 0.01 -0.00 -0.12 -0.04 1.41 1.25 1yvyA1 VAL 184 H 0.14 0.82 0.22 -0.55 8.24 8.87 1yvyA1 VAL 184 HA -0.06 0.32 1.05 -0.75 4.13 4.69 1yvyA1 VAL 184 HB 0.11 -0.00 0.12 -0.04 2.12 2.31 1yvyA1 VAL 184 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1yvyA1 VAL 184 HG23 -0.00 -0.05 -0.18 -0.04 0.95 0.68 1yvyA1 VAL 185 H -0.04 0.54 0.26 -0.55 8.24 8.44 1yvyA1 VAL 185 HA 0.30 0.43 1.17 -0.75 4.13 5.28 1yvyA1 VAL 185 HB 0.29 -0.05 -0.04 -0.04 2.12 2.28 1yvyA1 VAL 185 HG13 0.47 -0.00 -0.24 -0.04 0.97 1.16 1yvyA1 VAL 185 HG23 0.18 -0.00 -0.23 -0.04 0.95 0.86 1yvyA1 PHE 186 H 0.47 0.51 0.40 -0.55 8.34 9.17 1yvyA1 PHE 186 HA 0.29 0.29 1.07 -0.75 4.62 5.51 1yvyA1 PHE 186 HB2 0.05 -0.00 0.13 -0.04 3.15 3.29 1yvyA1 PHE 186 HB3 0.13 -0.01 -0.03 -0.04 3.06 3.11 1yvyA1 PHE 186 HD2 0.11 0.13 -0.06 -0.04 7.28 7.42 1yvyA1 PHE 186 HE2 0.05 -0.00 -0.16 -0.04 7.38 7.23 1yvyA1 PHE 186 HZ 0.10 -0.07 -0.05 -0.04 7.32 7.25 1yvyA1 ASN 187 H 0.05 0.66 0.24 -0.55 8.53 8.93 1yvyA1 ASN 187 HA -0.37 0.08 0.93 -0.75 4.76 4.64 1yvyA1 ASN 187 HB2 -2.81 0.08 -0.09 -0.04 2.88 0.02 1yvyA1 ASN 187 HB3 -1.06 0.06 0.18 -0.04 2.79 1.93 1yvyA1 ASN 187 HD21 -0.83 0.01 -0.02 -0.04 7.03 6.15 1yvyA1 ASN 187 HD22 -3.27 0.07 -0.04 -0.04 7.74 4.46 1yvyA1 LEU 188 H -0.10 0.24 0.08 -0.55 8.37 8.05 1yvyA1 LEU 188 HA 0.13 0.16 0.51 -0.75 4.35 4.39 1yvyA1 LEU 188 HB2 -0.04 -0.09 -0.18 -0.04 1.64 1.29 1yvyA1 LEU 188 HB3 0.03 0.14 0.05 -0.04 1.64 1.81 1yvyA1 LEU 188 HG -0.17 -0.04 -0.02 -0.04 1.64 1.36 1yvyA1 LEU 188 HD13 -0.84 0.04 -0.03 -0.04 0.93 0.06 1yvyA1 LEU 188 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 1yvyA1 ALA 189 H -0.15 -0.02 -0.18 -0.55 8.40 7.51 1yvyA1 ALA 189 HA -0.02 0.14 0.50 -0.75 4.34 4.22 1yvyA1 ALA 189 HB3 -0.10 -0.03 0.06 -0.04 1.41 1.30 1yvyA1 GLU 190 H -0.23 -0.04 -0.18 -0.55 8.60 7.62 1yvyA1 GLU 190 HA -0.04 0.22 0.67 -0.75 4.29 4.39 1yvyA1 GLU 190 HB2 -0.03 -0.03 -0.05 -0.04 2.09 1.94 1yvyA1 GLU 190 HB3 0.07 0.10 0.05 -0.04 1.99 2.17 1yvyA1 GLU 190 HG2 0.02 0.05 -0.10 -0.04 2.34 2.27 1yvyA1 GLU 190 HG3 -0.16 -0.17 -0.04 -0.04 2.34 1.93 1yvyA1 LYS 191 H -0.13 -0.08 -0.53 -0.55 8.42 7.12 1yvyA1 LYS 191 HA -0.30 -0.06 0.37 -0.75 4.32 3.57 1yvyA1 LYS 191 HB2 -0.21 0.14 0.02 -0.04 1.87 1.78 1yvyA1 LYS 191 HB3 -0.29 0.06 0.34 -0.04 1.79 1.86 1yvyA1 LYS 191 HG2 0.14 -0.05 0.08 -0.04 1.46 1.59 1yvyA1 LYS 191 HG3 -0.01 0.03 -0.26 -0.04 1.46 1.18 1yvyA1 LYS 191 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1yvyA1 LYS 191 HD3 -0.01 0.24 0.15 -0.04 1.68 2.02 1yvyA1 LYS 191 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.94 1yvyA1 LYS 191 HE3 0.06 -0.04 0.05 -0.04 2.99 3.01 1yvyA1 MET 192 H -0.32 0.31 0.10 -0.55 8.47 8.02 1yvyA1 MET 192 HA -0.52 0.38 1.03 -0.75 4.52 4.66 1yvyA1 MET 192 HB2 -0.06 0.16 -0.22 -0.04 2.15 1.99 1yvyA1 MET 192 HB3 0.29 -0.17 -0.07 -0.04 2.03 2.03 1yvyA1 MET 192 HG2 0.22 -0.06 -0.42 -0.04 2.63 2.33 1yvyA1 MET 192 HG3 -0.07 0.05 -0.08 -0.04 2.56 2.41 1yvyA1 MET 192 HE3 0.06 0.02 -0.05 -0.04 2.10 2.09 1yvyA1 GLN 193 H 0.14 0.68 0.46 -0.55 8.47 9.20 1yvyA1 GLN 193 HA 0.09 0.25 1.22 -0.75 4.36 5.17 1yvyA1 GLN 193 HB2 0.31 -0.01 -0.07 -0.04 2.15 2.34 1yvyA1 GLN 193 HB3 0.18 -0.05 0.08 -0.04 2.02 2.18 1yvyA1 GLN 193 HG2 -0.28 0.00 -0.48 -0.04 2.40 1.60 1yvyA1 GLN 193 HG3 -1.44 0.04 -0.16 -0.04 2.39 0.79 1yvyA1 GLN 193 HE21 0.17 0.16 -0.11 -0.04 6.97 7.15 1yvyA1 GLN 193 HE22 -0.19 0.01 -0.18 -0.04 7.69 7.29 1yvyA1 ILE 194 H -0.06 0.96 0.39 -0.55 8.25 8.99 1yvyA1 ILE 194 HA -0.11 0.27 1.21 -0.75 4.18 4.79 1yvyA1 ILE 194 HB -0.16 -0.06 0.06 -0.04 1.89 1.69 1yvyA1 ILE 194 HG12 -0.22 0.06 -0.09 -0.04 1.49 1.21 1yvyA1 ILE 194 HG13 -0.14 -0.05 -0.40 -0.04 1.21 0.57 1yvyA1 ILE 194 HG23 -0.20 0.01 -0.22 -0.04 0.93 0.48 1yvyA1 ILE 194 HD13 -0.91 0.02 -0.21 -0.04 0.88 -0.26 1yvyA1 ILE 195 H -0.12 0.58 0.36 -0.55 8.25 8.52 1yvyA1 ILE 195 HA -0.10 0.27 1.13 -0.75 4.18 4.73 1yvyA1 ILE 195 HB -0.13 -0.13 0.24 -0.04 1.89 1.83 1yvyA1 ILE 195 HG12 -0.07 0.06 -0.18 -0.04 1.49 1.26 1yvyA1 ILE 195 HG13 -0.08 0.01 -0.38 -0.04 1.21 0.71 1yvyA1 ILE 195 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.59 1yvyA1 ILE 195 HD13 -0.02 -0.01 -0.23 -0.04 0.88 0.57 1yvyA1 LEU 196 H -0.08 0.92 0.36 -0.55 8.37 9.02 1yvyA1 LEU 196 HA -0.13 0.22 0.81 -0.75 4.35 4.50 1yvyA1 LEU 196 HB2 -0.06 -0.05 0.12 -0.04 1.64 1.61 1yvyA1 LEU 196 HB3 -0.06 0.07 -0.08 -0.04 1.64 1.53 1yvyA1 LEU 196 HG -0.12 -0.08 -0.46 -0.04 1.64 0.94 1yvyA1 LEU 196 HD13 -0.10 0.01 -0.11 -0.04 0.93 0.69 1yvyA1 LEU 196 HD23 -0.10 0.05 -0.11 -0.04 0.89 0.69 1yvyA1 ASN 197 H -0.11 0.40 0.29 -0.55 8.53 8.56 1yvyA1 ASN 197 HA 0.05 0.32 0.44 -0.75 4.76 4.81 1yvyA1 ASN 197 HB2 0.03 0.06 -0.00 -0.04 2.88 2.93 1yvyA1 ASN 197 HB3 0.03 -0.04 0.07 -0.04 2.79 2.81 1yvyA1 ASN 197 HD21 0.17 -0.04 -0.02 -0.04 7.03 7.10 1yvyA1 ASN 197 HD22 0.13 -0.07 -0.19 -0.04 7.74 7.57 1yvyA1 THR 198 H -0.13 0.20 -0.19 -0.55 8.28 7.61 1yvyA1 THR 198 HA 0.31 0.08 0.69 -0.75 4.39 4.72 1yvyA1 THR 198 HB -0.34 0.11 -0.05 -0.04 4.32 4.00 1yvyA1 THR 198 HG23 -0.09 0.04 -0.17 -0.04 1.22 0.95 1yvyA1 TRP 199 H 0.58 0.26 0.16 -0.55 7.97 8.42 1yvyA1 TRP 199 HA 0.03 0.16 0.74 -0.75 4.62 4.79 1yvyA1 TRP 199 HB2 0.16 0.21 0.14 -0.04 3.23 3.69 1yvyA1 TRP 199 HB3 0.39 -0.00 0.10 -0.04 3.23 3.67 1yvyA1 TRP 199 HD1 0.07 -0.05 -0.10 -0.04 7.22 7.09 1yvyA1 TRP 199 HE1 0.16 0.09 -0.17 -0.04 10.20 10.24 1yvyA1 TRP 199 HE3 0.26 0.02 -0.07 -0.04 7.59 7.76 1yvyA1 TRP 199 HZ2 0.20 0.06 -0.10 -0.04 7.44 7.55 1yvyA1 TRP 199 HZ3 0.11 0.00 -0.17 -0.04 7.13 7.04 1yvyA1 TRP 199 HH2 0.13 0.04 -0.08 -0.04 7.19 7.24 1yvyA1 TYR 200 H 0.36 0.05 -0.13 -0.55 8.29 8.02 1yvyA1 TYR 200 HA 0.18 0.08 0.38 -0.75 4.56 4.45 1yvyA1 TYR 200 HB2 0.16 0.13 -0.18 -0.04 3.06 3.13 1yvyA1 TYR 200 HB3 0.09 -0.00 -0.11 -0.04 2.98 2.92 1yvyA1 TYR 200 HD2 0.12 0.06 -0.32 -0.04 7.15 6.97 1yvyA1 TYR 200 HE2 0.17 0.14 -0.13 -0.04 6.85 6.99 1yvyA1 GLY 201 H -0.19 0.22 0.15 -0.55 8.43 8.06 1yvyA1 GLY 201 HA2 -0.65 0.11 0.30 -0.51 4.01 3.26 1yvyA1 GLY 201 HA3 -1.27 0.11 0.27 -0.51 4.01 2.60 1yvyA1 GLY 202 H -1.46 0.10 -0.48 -0.55 8.43 6.05 1yvyA1 GLY 202 HA2 -0.35 0.06 0.25 -0.51 4.01 3.46 1yvyA1 GLY 202 HA3 -0.26 0.08 0.15 -0.51 4.01 3.46 1yvyA1 GLU 203 H -0.11 0.47 -0.65 -0.55 8.60 7.76 1yvyA1 GLU 203 HA 0.16 0.06 0.32 -0.75 4.29 4.08 1yvyA1 GLU 203 HB2 -0.01 0.11 -0.07 -0.04 2.09 2.08 1yvyA1 GLU 203 HB3 0.05 0.03 -0.10 -0.04 1.99 1.94 1yvyA1 GLU 203 HG2 0.21 -0.03 -0.14 -0.04 2.34 2.34 1yvyA1 GLU 203 HG3 0.04 0.03 -0.12 -0.04 2.34 2.25 1yvyA1 MET 204 H -0.12 0.35 -0.22 -0.55 8.47 7.94 1yvyA1 MET 204 HA 0.20 0.10 0.37 -0.75 4.52 4.44 1yvyA1 MET 204 HB2 -0.04 0.11 0.07 -0.04 2.15 2.25 1yvyA1 MET 204 HB3 0.11 0.02 -0.09 -0.04 2.03 2.03 1yvyA1 MET 204 HG2 0.05 0.01 -0.11 -0.04 2.63 2.54 1yvyA1 MET 204 HG3 -0.14 -0.02 -0.05 -0.04 2.56 2.30 1yvyA1 MET 204 HE3 -0.38 0.01 0.00 -0.04 2.10 1.69 1yvyA1 LYS 205 H 0.06 0.26 -0.15 -0.55 8.42 8.04 1yvyA1 LYS 205 HA 0.16 0.12 0.36 -0.75 4.32 4.21 1yvyA1 LYS 205 HB2 -0.06 0.02 -0.02 -0.04 1.87 1.77 1yvyA1 LYS 205 HB3 -0.09 -0.05 0.07 -0.04 1.79 1.68 1yvyA1 LYS 205 HG2 -0.14 0.03 -0.34 -0.04 1.46 0.96 1yvyA1 LYS 205 HG3 -0.26 0.03 -0.07 -0.04 1.46 1.13 1yvyA1 LYS 205 HD2 -0.25 0.00 -0.07 -0.04 1.69 1.33 1yvyA1 LYS 205 HD3 -0.18 -0.05 -0.06 -0.04 1.68 1.36 1yvyA1 LYS 205 HE2 0.11 0.03 -0.01 -0.04 2.99 3.08 1yvyA1 LYS 205 HE3 -0.09 0.01 -0.07 -0.04 2.99 2.80 1yvyA1 LYS 206 H 0.07 0.55 -0.10 -0.55 8.42 8.38 1yvyA1 LYS 206 HA -0.01 0.05 0.41 -0.75 4.32 4.01 1yvyA1 LYS 206 HB2 0.19 0.14 0.04 -0.04 1.87 2.19 1yvyA1 LYS 206 HB3 0.12 0.02 -0.04 -0.04 1.79 1.85 1yvyA1 LYS 206 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 1yvyA1 LYS 206 HG3 0.10 -0.04 -0.03 -0.04 1.46 1.44 1yvyA1 LYS 206 HD2 -1.61 0.03 -0.03 -0.04 1.69 0.04 1yvyA1 LYS 206 HD3 -0.43 -0.02 -0.10 -0.04 1.68 1.08 1yvyA1 LYS 206 HE2 -0.14 -0.04 -0.05 -0.04 2.99 2.71 1yvyA1 LYS 206 HE3 -0.15 -0.02 -0.03 -0.04 2.99 2.75 1yvyA1 GLY 207 H 0.24 0.30 -0.57 -0.55 8.43 7.86 1yvyA1 GLY 207 HA2 0.39 0.07 0.38 -0.51 4.01 4.34 1yvyA1 GLY 207 HA3 0.48 0.14 0.23 -0.51 4.01 4.35 1yvyA1 MET 208 H 0.31 0.44 -0.26 -0.55 8.47 8.41 1yvyA1 MET 208 HA 0.05 0.06 0.41 -0.75 4.52 4.28 1yvyA1 MET 208 HB2 0.54 0.13 0.06 -0.04 2.15 2.84 1yvyA1 MET 208 HB3 0.28 -0.03 -0.05 -0.04 2.03 2.19 1yvyA1 MET 208 HG2 0.34 0.08 -0.03 -0.04 2.63 2.98 1yvyA1 MET 208 HG3 0.18 -0.01 -0.10 -0.04 2.56 2.59 1yvyA1 MET 208 HE3 0.04 0.01 -0.27 -0.04 2.10 1.84 1yvyA1 PHE 209 H 0.30 0.36 -0.27 -0.55 8.34 8.17 1yvyA1 PHE 209 HA 0.20 0.01 0.37 -0.75 4.62 4.44 1yvyA1 PHE 209 HB2 -0.03 0.03 0.06 -0.04 3.15 3.17 1yvyA1 PHE 209 HB3 -0.14 0.10 0.11 -0.04 3.06 3.08 1yvyA1 PHE 209 HD2 -0.16 -0.02 -0.04 -0.04 7.28 7.02 1yvyA1 PHE 209 HE2 -0.28 0.01 -0.06 -0.04 7.38 7.02 1yvyA1 PHE 209 HZ 0.04 -0.00 -0.40 -0.04 7.32 6.91 1yvyA1 SER 210 H 0.09 0.51 -0.32 -0.55 8.46 8.20 1yvyA1 SER 210 HA -0.14 0.17 0.40 -0.75 4.49 4.17 1yvyA1 SER 210 HB2 -0.22 0.13 0.10 -0.04 3.95 3.92 1yvyA1 SER 210 HB3 -0.27 -0.04 -0.05 -0.04 3.93 3.54 1yvyA1 MET 211 H -0.10 0.24 -0.48 -0.55 8.47 7.59 1yvyA1 MET 211 HA -0.23 0.06 0.49 -0.75 4.52 4.08 1yvyA1 MET 211 HB2 -0.21 0.07 0.12 -0.04 2.15 2.10 1yvyA1 MET 211 HB3 -0.24 -0.04 -0.03 -0.04 2.03 1.69 1yvyA1 MET 211 HG2 -0.33 0.27 -0.02 -0.04 2.63 2.51 1yvyA1 MET 211 HG3 -0.77 -0.06 -0.12 -0.04 2.56 1.57 1yvyA1 MET 211 HE3 -0.69 -0.01 -0.28 -0.04 2.10 1.08 1yvyA1 MET 212 H 0.02 0.74 -0.02 -0.55 8.47 8.66 1yvyA1 MET 212 HA 0.09 -0.00 0.41 -0.75 4.52 4.26 1yvyA1 MET 212 HB2 0.12 0.12 0.12 -0.04 2.15 2.48 1yvyA1 MET 212 HB3 -0.38 -0.04 0.01 -0.04 2.03 1.58 1yvyA1 MET 212 HG2 0.04 0.27 0.02 -0.04 2.63 2.92 1yvyA1 MET 212 HG3 -0.26 -0.09 -0.07 -0.04 2.56 2.09 1yvyA1 MET 212 HE3 -0.58 0.01 -0.07 -0.04 2.10 1.42 1yvyA1 ASN 213 H -0.05 0.62 -0.32 -0.55 8.53 8.23 1yvyA1 ASN 213 HA 0.21 -0.02 0.28 -0.75 4.76 4.47 1yvyA1 ASN 213 HB2 -0.06 0.23 0.09 -0.04 2.88 3.10 1yvyA1 ASN 213 HB3 0.22 -0.14 0.09 -0.04 2.79 2.92 1yvyA1 ASN 213 HD21 -1.82 -0.12 -0.23 -0.04 7.03 4.82 1yvyA1 ASN 213 HD22 -0.39 0.17 -0.25 -0.04 7.74 7.22 1yvyA1 PHE 214 H 0.05 0.34 -1.02 -0.55 8.34 7.17 1yvyA1 PHE 214 HA -0.14 0.11 0.83 -0.75 4.62 4.66 1yvyA1 PHE 214 HB2 -0.28 0.02 0.03 -0.04 3.15 2.88 1yvyA1 PHE 214 HB3 -0.56 0.15 0.19 -0.04 3.06 2.79 1yvyA1 PHE 214 HD2 -0.82 0.02 -0.11 -0.04 7.28 6.33 1yvyA1 PHE 214 HE2 -0.15 -0.00 -0.15 -0.04 7.38 7.04 1yvyA1 PHE 214 HZ -0.08 -0.03 0.00 -0.04 7.32 7.18 1yvyA1 TYR 215 H -0.02 0.42 0.16 -0.55 8.29 8.29 1yvyA1 TYR 215 HA -0.22 0.07 0.46 -0.75 4.56 4.12 1yvyA1 TYR 215 HB2 0.03 0.02 0.10 -0.04 3.06 3.16 1yvyA1 TYR 215 HB3 0.01 -0.02 -0.02 -0.04 2.98 2.91 1yvyA1 TYR 215 HD2 0.06 0.00 -0.06 -0.04 7.15 7.11 1yvyA1 TYR 215 HE2 0.19 -0.03 -0.03 -0.04 6.85 6.94 1yvyA1 LEU 216 H 0.11 0.55 0.04 -0.55 8.37 8.53 1yvyA1 LEU 216 HA 0.10 0.04 0.49 -0.75 4.35 4.23 1yvyA1 LEU 216 HB2 0.19 0.15 0.03 -0.04 1.64 1.98 1yvyA1 LEU 216 HB3 0.22 0.07 -0.23 -0.04 1.64 1.65 1yvyA1 LEU 216 HG 0.21 -0.01 -0.01 -0.04 1.64 1.79 1yvyA1 LEU 216 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 1yvyA1 LEU 216 HD23 0.37 -0.01 -0.10 -0.04 0.89 1.11 1yvyA1 PRO 217 HA -0.05 0.11 0.36 -0.51 4.44 4.35 1yvyA1 PRO 217 HB2 -0.31 0.08 -0.06 -0.04 2.28 1.95 1yvyA1 PRO 217 HB3 -0.31 -0.03 -0.01 -0.04 2.02 1.62 1yvyA1 PRO 217 HG2 -0.17 0.20 0.04 -0.04 2.03 2.05 1yvyA1 PRO 217 HG3 0.03 -0.07 0.06 -0.04 2.03 2.01 1yvyA1 PRO 217 HD2 -0.08 0.18 -0.57 -0.04 3.68 3.17 1yvyA1 PRO 217 HD3 0.10 0.09 -0.00 -0.04 3.65 3.80 1yvyA1 LEU 218 H -0.17 0.32 -0.53 -0.55 8.37 7.44 1yvyA1 LEU 218 HA -0.15 0.03 0.48 -0.75 4.35 3.96 1yvyA1 LEU 218 HB2 -0.19 0.14 0.07 -0.04 1.64 1.62 1yvyA1 LEU 218 HB3 -0.16 -0.09 0.12 -0.04 1.64 1.47 1yvyA1 LEU 218 HG -0.53 0.31 0.09 -0.04 1.64 1.48 1yvyA1 LEU 218 HD13 -0.75 -0.04 -0.01 -0.04 0.93 0.08 1yvyA1 LEU 218 HD23 -0.23 -0.03 -0.00 -0.04 0.89 0.58 1yvyA1 GLN 219 H -0.03 0.51 -0.50 -0.55 8.47 7.91 1yvyA1 GLN 219 HA -0.02 0.17 0.95 -0.75 4.36 4.71 1yvyA1 GLN 219 HB2 0.04 0.03 0.14 -0.04 2.15 2.31 1yvyA1 GLN 219 HB3 0.01 -0.10 0.21 -0.04 2.02 2.10 1yvyA1 GLN 219 HG2 0.00 -0.05 -0.05 -0.04 2.40 2.27 1yvyA1 GLN 219 HG3 0.01 0.25 -0.04 -0.04 2.39 2.58 1yvyA1 GLN 219 HE21 0.03 -0.07 -0.11 -0.04 6.97 6.78 1yvyA1 GLN 219 HE22 0.09 0.32 -0.17 -0.04 7.69 7.88 1yvyA1 GLY 220 H -0.03 0.42 -0.26 -0.55 8.43 8.00 1yvyA1 GLY 220 HA2 -0.03 0.00 0.29 -0.51 4.01 3.76 1yvyA1 GLY 220 HA3 -0.01 0.04 0.45 -0.51 4.01 3.98 1yvyA1 ILE 221 H 0.05 0.41 -0.33 -0.55 8.25 7.83 1yvyA1 ILE 221 HA 0.15 0.22 0.68 -0.75 4.18 4.48 1yvyA1 ILE 221 HB 0.18 -0.05 0.00 -0.04 1.89 1.98 1yvyA1 ILE 221 HG12 0.17 -0.11 -0.05 -0.04 1.49 1.46 1yvyA1 ILE 221 HG13 0.09 0.14 -0.20 -0.04 1.21 1.20 1yvyA1 ILE 221 HG23 0.45 0.01 -0.27 -0.04 0.93 1.08 1yvyA1 ILE 221 HD13 0.11 -0.00 0.02 -0.04 0.88 0.96 1yvyA1 ALA 222 H 0.17 0.46 0.17 -0.55 8.40 8.66 1yvyA1 ALA 222 HA 0.15 0.07 0.45 -0.75 4.34 4.25 1yvyA1 ALA 222 HB3 0.21 0.01 -0.11 -0.04 1.41 1.47 1yvyA1 ALA 223 H 0.32 0.23 0.14 -0.55 8.40 8.55 1yvyA1 ALA 223 HA 0.42 0.18 0.79 -0.75 4.34 4.98 1yvyA1 ALA 223 HB3 0.39 0.01 -0.03 -0.04 1.41 1.73 1yvyA1 MET 224 H 0.10 0.72 0.27 -0.55 8.47 9.01 1yvyA1 MET 224 HA 0.53 0.18 0.96 -0.75 4.52 5.44 1yvyA1 MET 224 HB2 0.17 -0.07 -0.17 -0.04 2.15 2.05 1yvyA1 MET 224 HB3 0.69 0.02 -0.18 -0.04 2.03 2.53 1yvyA1 MET 224 HG2 0.46 0.08 -0.58 -0.04 2.63 2.54 1yvyA1 MET 224 HG3 0.29 0.02 -0.67 -0.04 2.56 2.15 1yvyA1 MET 224 HE3 0.05 -0.02 -0.46 -0.04 2.10 1.64 1yvyA1 HIS 225 H 0.69 0.27 0.06 -0.55 8.41 8.89 1yvyA1 HIS 225 HA 0.17 0.17 0.88 -0.75 4.63 5.09 1yvyA1 HIS 225 HB2 0.56 -0.07 0.06 -0.04 3.26 3.77 1yvyA1 HIS 225 HB3 0.43 0.13 0.22 -0.04 3.20 3.95 1yvyA1 HIS 225 HD2 -0.18 0.38 0.10 -0.04 6.97 7.24 1yvyA1 HIS 225 HE1 0.39 -0.13 0.05 -0.04 7.75 8.01 1yvyA1 CYS 226 H 0.02 0.34 -0.02 -0.55 8.50 8.29 1yvyA1 CYS 226 HA -0.30 0.17 0.79 -0.75 4.58 4.49 1yvyA1 CYS 226 HB2 -0.83 0.11 -0.05 -0.04 2.97 2.15 1yvyA1 CYS 226 HB3 -1.72 -0.07 -0.42 -0.04 2.97 0.72 1yvyA1 SER 227 H -0.17 0.54 0.28 -0.55 8.46 8.56 1yvyA1 SER 227 HA 0.05 -0.01 0.45 -0.75 4.49 4.23 1yvyA1 SER 227 HB2 -0.09 0.06 0.17 -0.04 3.95 4.04 1yvyA1 SER 227 HB3 -0.08 0.06 -0.04 -0.04 3.93 3.82 1yvyA1 ALA 228 H -0.12 0.51 0.25 -0.55 8.40 8.50 1yvyA1 ALA 228 HA -0.12 0.30 0.94 -0.75 4.34 4.71 1yvyA1 ALA 228 HB3 -0.67 -0.01 -0.18 -0.04 1.41 0.51 1yvyA1 ASN 229 H -0.01 0.70 0.42 -0.55 8.53 9.09 1yvyA1 ASN 229 HA -0.05 0.12 0.92 -0.75 4.76 5.00 1yvyA1 ASN 229 HB2 -0.04 0.12 0.01 -0.04 2.88 2.93 1yvyA1 ASN 229 HB3 -0.09 -0.02 -0.11 -0.04 2.79 2.53 1yvyA1 ASN 229 HD21 -0.07 -0.05 -0.08 -0.04 7.03 6.79 1yvyA1 ASN 229 HD22 -0.20 0.37 -0.02 -0.04 7.74 7.85 1yvyA1 THR 230 H -0.02 0.56 0.32 -0.55 8.28 8.58 1yvyA1 THR 230 HA -0.02 0.24 0.71 -0.75 4.39 4.57 1yvyA1 THR 230 HB -0.02 0.02 -0.14 -0.04 4.32 4.14 1yvyA1 THR 230 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.86 1yvyA1 ASP 231 H -0.01 0.57 0.20 -0.55 8.40 8.61 1yvyA1 ASP 231 HA -0.01 0.26 0.62 -0.75 4.63 4.75 1yvyA1 ASP 231 HB2 -0.01 -0.07 0.17 -0.04 2.71 2.76 1yvyA1 ASP 231 HB3 -0.01 0.15 0.11 -0.04 2.70 2.91 1yvyA1 LEU 232 H -0.01 0.24 0.11 -0.55 8.37 8.16 1yvyA1 LEU 232 HA -0.00 0.12 0.24 -0.75 4.35 3.95 1yvyA1 LEU 232 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.61 1yvyA1 LEU 232 HB3 -0.00 0.04 0.04 -0.04 1.64 1.67 1yvyA1 LEU 232 HG -0.01 0.06 0.01 -0.04 1.64 1.66 1yvyA1 LEU 232 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 1yvyA1 LEU 232 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.83 1yvyA1 GLU 233 H -0.00 -0.04 -0.53 -0.55 8.60 7.48 1yvyA1 GLU 233 HA 0.00 0.20 0.61 -0.75 4.29 4.35 1yvyA1 GLU 233 HB2 -0.00 -0.07 -0.02 -0.04 2.09 1.96 1yvyA1 GLU 233 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1yvyA1 GLU 233 HG2 0.00 0.06 -0.03 -0.04 2.34 2.32 1yvyA1 GLU 233 HG3 -0.00 -0.08 -0.08 -0.04 2.34 2.14 1yvyA1 GLY 234 H -0.00 0.65 -0.26 -0.55 8.43 8.27 1yvyA1 GLY 234 HA2 -0.00 0.04 0.26 -0.51 4.01 3.81 1yvyA1 GLY 234 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 1yvyA1 LYS 235 H -0.00 -0.08 -0.15 -0.55 8.42 7.63 1yvyA1 LYS 235 HA -0.01 0.27 0.88 -0.75 4.32 4.70 1yvyA1 ASN 236 H -0.01 0.18 0.15 -0.55 8.53 8.31 1yvyA1 ASN 236 HA -0.01 0.10 0.39 -0.75 4.76 4.48 1yvyA1 ASN 236 HB2 -0.01 -0.00 -0.01 -0.04 2.88 2.81 1yvyA1 ASN 236 HB3 -0.01 0.11 0.18 -0.04 2.79 3.03 1yvyA1 ASN 236 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 1yvyA1 ASN 236 HD22 -0.01 -0.07 -0.12 -0.04 7.74 7.51 1yvyA1 THR 237 H -0.05 0.10 -0.12 -0.55 8.28 7.66 1yvyA1 THR 237 HA -0.07 0.20 0.46 -0.75 4.39 4.23 1yvyA1 THR 237 HB -0.18 0.01 -0.13 -0.04 4.32 3.97 1yvyA1 THR 237 HG23 -0.23 -0.03 -0.27 -0.04 1.22 0.65 1yvyA1 ALA 238 H -0.05 0.83 0.48 -0.55 8.40 9.12 1yvyA1 ALA 238 HA -0.12 0.22 1.04 -0.75 4.34 4.73 1yvyA1 ALA 238 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1yvyA1 ILE 239 H -0.18 0.51 0.34 -0.55 8.25 8.37 1yvyA1 ILE 239 HA -0.11 0.27 1.12 -0.75 4.18 4.70 1yvyA1 ILE 239 HB -0.27 0.03 -0.05 -0.04 1.89 1.56 1yvyA1 ILE 239 HG12 -0.07 0.10 0.11 -0.04 1.49 1.58 1yvyA1 ILE 239 HG13 0.09 -0.09 -0.02 -0.04 1.21 1.15 1yvyA1 ILE 239 HG23 -0.33 -0.01 -0.22 -0.04 0.93 0.33 1yvyA1 ILE 239 HD13 0.25 -0.01 -0.17 -0.04 0.88 0.91 1yvyA1 PHE 240 H 0.05 0.66 0.25 -0.55 8.34 8.75 1yvyA1 PHE 240 HA -0.03 0.22 1.04 -0.75 4.62 5.09 1yvyA1 PHE 240 HB2 -0.14 -0.09 0.05 -0.04 3.15 2.93 1yvyA1 PHE 240 HB3 -0.08 -0.01 -0.09 -0.04 3.06 2.85 1yvyA1 PHE 240 HD2 -0.09 -0.03 -0.27 -0.04 7.28 6.85 1yvyA1 PHE 240 HE2 -0.07 0.00 -0.16 -0.04 7.38 7.12 1yvyA1 PHE 240 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 1yvyA1 PHE 241 H 0.18 0.72 0.42 -0.55 8.34 9.11 1yvyA1 PHE 241 HA -0.14 0.24 1.04 -0.75 4.62 5.00 1yvyA1 PHE 241 HB2 -0.15 0.00 0.18 -0.04 3.15 3.14 1yvyA1 PHE 241 HB3 -1.75 -0.01 0.03 -0.04 3.06 1.29 1yvyA1 PHE 241 HD2 0.14 0.12 -0.13 -0.04 7.28 7.37 1yvyA1 PHE 241 HE2 0.33 -0.06 -0.19 -0.04 7.38 7.43 1yvyA1 PHE 241 HZ 0.27 -0.01 -0.22 -0.04 7.32 7.31 1yvyA1 GLY 242 H -0.03 0.33 0.19 -0.55 8.43 8.38 1yvyA1 GLY 242 HA2 0.23 0.13 0.51 -0.51 4.01 4.37 1yvyA1 GLY 242 HA3 0.09 0.01 0.43 -0.51 4.01 4.03 1yvyA1 LEU 243 H 0.24 0.19 0.13 -0.55 8.37 8.38 1yvyA1 LEU 243 HA 0.11 0.15 0.56 -0.75 4.35 4.41 1yvyA1 LEU 243 HB2 0.07 0.04 0.03 -0.04 1.64 1.74 1yvyA1 LEU 243 HB3 0.07 -0.09 0.14 -0.04 1.64 1.72 1yvyA1 LEU 243 HG 0.25 -0.01 0.02 -0.04 1.64 1.86 1yvyA1 LEU 243 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.84 1yvyA1 LEU 243 HD23 0.15 0.01 -0.02 -0.04 0.89 0.98 1yvyA1 SER 244 H 0.07 0.12 0.15 -0.55 8.46 8.25 1yvyA1 SER 244 HA 0.04 -0.02 0.43 -0.75 4.49 4.18 1yvyA1 SER 244 HB2 0.04 0.03 0.09 -0.04 3.95 4.08 1yvyA1 SER 244 HB3 0.04 0.01 0.05 -0.04 3.93 3.99 1yvyA1 GLY 245 H 0.03 0.09 0.20 -0.55 8.43 8.20 1yvyA1 GLY 245 HA2 0.03 0.01 0.36 -0.51 4.01 3.89 1yvyA1 GLY 245 HA3 0.05 0.15 0.46 -0.51 4.01 4.16 1yvyA1 THR 246 H 0.03 0.22 -0.32 -0.55 8.28 7.66 1yvyA1 THR 246 HA 0.03 0.13 0.50 -0.75 4.39 4.30 1yvyA1 THR 246 HB 0.07 0.42 -0.09 -0.04 4.32 4.68 1yvyA1 THR 246 HG23 0.06 -0.10 -0.28 -0.04 1.22 0.86 1yvyA1 GLY 247 H 0.00 -0.06 -0.14 -0.55 8.43 7.69 1yvyA1 GLY 247 HA2 -0.02 -0.07 0.23 -0.51 4.01 3.64 1yvyA1 GLY 247 HA3 -0.03 0.22 0.40 -0.51 4.01 4.09 1yvyA1 LYS 248 H -0.00 0.05 -0.15 -0.55 8.42 7.76 1yvyA1 LYS 248 HA 0.03 0.19 0.22 -0.75 4.32 4.02 1yvyA1 LYS 248 HB2 0.02 0.04 -0.11 -0.04 1.87 1.78 1yvyA1 LYS 248 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1yvyA1 LYS 248 HG2 -0.04 -0.01 -0.21 -0.04 1.46 1.16 1yvyA1 LYS 248 HG3 0.09 -0.01 -0.29 -0.04 1.46 1.21 1yvyA1 LYS 248 HD2 -0.05 0.15 -0.32 -0.04 1.69 1.42 1yvyA1 LYS 248 HD3 -0.01 0.11 -0.08 -0.04 1.68 1.66 1yvyA1 LYS 248 HE2 -0.10 -0.04 -0.09 -0.04 2.99 2.71 1yvyA1 LYS 248 HE3 -0.13 0.09 0.01 -0.04 2.99 2.92 1yvyA1 THR 249 H -0.05 0.01 -0.11 -0.55 8.28 7.57 1yvyA1 THR 249 HA -0.13 0.18 0.34 -0.75 4.39 4.03 1yvyA1 THR 249 HB -0.05 -0.11 0.07 -0.04 4.32 4.19 1yvyA1 THR 249 HG23 -0.05 0.03 -0.16 -0.04 1.22 0.99 1yvyA1 THR 250 H -0.06 -0.00 -0.15 -0.55 8.28 7.51 1yvyA1 THR 250 HA -0.07 0.10 0.36 -0.75 4.39 4.03 1yvyA1 THR 250 HB -0.05 0.01 0.01 -0.04 4.32 4.25 1yvyA1 THR 250 HG23 -0.05 0.02 -0.03 -0.04 1.22 1.11 1yvyA1 LEU 251 H -0.11 0.24 -0.69 -0.55 8.37 7.27 1yvyA1 LEU 251 HA -0.09 0.11 0.59 -0.75 4.35 4.21 1yvyA1 LEU 251 HB2 -0.02 0.12 0.01 -0.04 1.64 1.71 1yvyA1 LEU 251 HB3 0.06 -0.06 0.02 -0.04 1.64 1.62 1yvyA1 LEU 251 HG -0.03 0.02 0.01 -0.04 1.64 1.59 1yvyA1 LEU 251 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.81 1yvyA1 LEU 251 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1yvyA1 SER 252 H -0.32 0.35 -0.32 -0.55 8.46 7.63 1yvyA1 SER 252 HA -0.91 0.15 0.74 -0.75 4.49 3.72 1yvyA1 SER 252 HB2 -0.62 -0.07 -0.00 -0.04 3.95 3.21 1yvyA1 SER 252 HB3 -1.46 -0.02 -0.09 -0.04 3.93 2.32 1yvyA1 THR 253 H -0.19 0.23 -0.30 -0.55 8.28 7.46 1yvyA1 THR 253 HA -0.11 0.17 0.76 -0.75 4.39 4.46 1yvyA1 THR 253 HB -0.09 0.00 0.17 -0.04 4.32 4.36 1yvyA1 THR 253 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 1yvyA1 ASP 254 H -0.09 0.33 -0.10 -0.55 8.40 8.00 1yvyA1 ASP 254 HA -0.05 0.22 0.87 -0.75 4.63 4.91 1yvyA1 ASP 254 HB2 -0.06 0.08 -0.26 -0.04 2.71 2.43 1yvyA1 ASP 254 HB3 -0.05 0.02 -0.16 -0.04 2.70 2.47 1yvyA1 PRO 255 HA -0.02 0.09 0.42 -0.51 4.44 4.42 1yvyA1 PRO 255 HB2 -0.02 0.03 -0.00 -0.04 2.28 2.24 1yvyA1 PRO 255 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1yvyA1 PRO 255 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.99 1yvyA1 PRO 255 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1yvyA1 PRO 255 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 1yvyA1 PRO 255 HD3 -0.04 0.16 0.17 -0.04 3.65 3.91 1yvyA1 LYS 256 H -0.02 0.09 -0.33 -0.55 8.42 7.60 1yvyA1 LYS 256 HA -0.01 0.18 0.73 -0.75 4.32 4.46 1yvyA1 ARG 257 H -0.02 0.51 -0.57 -0.55 8.46 7.82 1yvyA1 ARG 257 HA -0.02 0.13 0.75 -0.75 4.34 4.45 1yvyA1 ARG 257 HB2 -0.04 -0.11 -0.07 -0.04 1.90 1.64 1yvyA1 ARG 257 HB3 -0.04 0.08 -0.12 -0.04 1.80 1.68 1yvyA1 ARG 257 HG2 -0.01 0.10 -0.38 -0.04 1.67 1.34 1yvyA1 ARG 257 HG3 -0.02 -0.07 -0.21 -0.04 1.67 1.33 1yvyA1 ARG 257 HD2 0.02 -0.03 -0.18 -0.04 3.22 2.99 1yvyA1 ARG 257 HD3 -0.01 0.44 -0.12 -0.04 3.22 3.48 1yvyA1 LEU 258 H -0.01 0.57 0.04 -0.55 8.37 8.42 1yvyA1 LEU 258 HA -0.01 0.16 0.50 -0.75 4.35 4.25 1yvyA1 LEU 258 HB2 -0.00 -0.06 -0.07 -0.04 1.64 1.46 1yvyA1 LEU 258 HB3 0.01 0.00 -0.33 -0.04 1.64 1.28 1yvyA1 LEU 258 HG -0.00 -0.09 -0.33 -0.04 1.64 1.18 1yvyA1 LEU 258 HD13 0.01 0.04 -0.13 -0.04 0.93 0.81 1yvyA1 LEU 258 HD23 0.00 0.04 -0.24 -0.04 0.89 0.65 1yvyA1 LEU 259 H -0.00 0.68 0.32 -0.55 8.37 8.81 1yvyA1 LEU 259 HA -0.03 0.12 0.77 -0.75 4.35 4.46 1yvyA1 LEU 259 HB2 -0.02 0.09 0.14 -0.04 1.64 1.80 1yvyA1 LEU 259 HB3 0.01 -0.01 0.11 -0.04 1.64 1.70 1yvyA1 LEU 259 HG -0.02 -0.08 -0.12 -0.04 1.64 1.39 1yvyA1 LEU 259 HD13 0.01 -0.04 -0.47 -0.04 0.93 0.38 1yvyA1 LEU 259 HD23 -0.06 0.04 0.02 -0.04 0.89 0.85 1yvyA1 ILE 260 H -0.01 0.71 0.47 -0.55 8.25 8.88 1yvyA1 ILE 260 HA 0.05 0.09 0.70 -0.75 4.18 4.27 1yvyA1 ILE 260 HB -0.01 0.03 0.00 -0.04 1.89 1.88 1yvyA1 ILE 260 HG12 0.01 0.03 -0.24 -0.04 1.49 1.25 1yvyA1 ILE 260 HG13 -0.03 0.03 -0.22 -0.04 1.21 0.95 1yvyA1 ILE 260 HG23 0.14 -0.03 -0.35 -0.04 0.93 0.65 1yvyA1 ILE 260 HD13 -0.09 -0.01 -0.35 -0.04 0.88 0.39 1yvyA1 GLY 261 H 0.12 0.45 0.35 -0.55 8.43 8.80 1yvyA1 GLY 261 HA2 0.00 0.15 0.45 -0.51 4.01 4.10 1yvyA1 GLY 261 HA3 -0.01 0.00 0.34 -0.51 4.01 3.84 1yvyA1 ASP 262 H -0.08 0.11 0.20 -0.55 8.40 8.08 1yvyA1 ASP 262 HA -0.01 0.22 1.12 -0.75 4.63 5.20 1yvyA1 ASP 262 HB2 -0.05 -0.02 0.11 -0.04 2.71 2.70 1yvyA1 ASP 262 HB3 -0.04 0.06 -0.12 -0.04 2.70 2.55 1yvyA1 ASP 263 H -0.14 -0.09 0.13 -0.55 8.40 7.76 1yvyA1 ASP 263 HA -0.05 0.23 0.84 -0.75 4.63 4.89 1yvyA1 ASP 263 HB2 -0.11 -0.07 -0.26 -0.04 2.71 2.23 1yvyA1 ASP 263 HB3 -0.23 -0.05 0.09 -0.04 2.70 2.47 1yvyA1 GLU 264 H -0.38 -0.03 0.26 -0.55 8.60 7.91 1yvyA1 GLU 264 HA -0.39 0.41 1.27 -0.75 4.29 4.84 1yvyA1 GLU 264 HB2 -0.25 -0.16 0.23 -0.04 2.09 1.87 1yvyA1 GLU 264 HB3 -0.29 0.09 0.06 -0.04 1.99 1.82 1yvyA1 GLU 264 HG2 -2.33 0.12 -0.07 -0.04 2.34 0.02 1yvyA1 GLU 264 HG3 -0.68 -0.15 -0.28 -0.04 2.34 1.18 1yvyA1 HIS 265 H -0.32 0.63 0.36 -0.55 8.41 8.54 1yvyA1 HIS 265 HA -0.57 0.18 1.08 -0.75 4.63 4.57 1yvyA1 HIS 265 HB2 -0.25 -0.02 -0.16 -0.04 3.26 2.79 1yvyA1 HIS 265 HB3 -0.31 0.09 -0.05 -0.04 3.20 2.90 1yvyA1 HIS 265 HD2 -0.12 -0.02 -0.61 -0.04 6.97 6.18 1yvyA1 HIS 265 HE1 -0.13 -0.10 -0.54 -0.04 7.75 6.94 1yvyA1 GLY 266 H -0.68 0.56 0.37 -0.55 8.43 8.13 1yvyA1 GLY 266 HA2 0.00 0.45 1.00 -0.51 4.01 4.95 1yvyA1 GLY 266 HA3 -0.75 -0.02 0.33 -0.51 4.01 3.07 1yvyA1 TRP 267 H 0.29 0.37 0.06 -0.55 7.97 8.14 1yvyA1 TRP 267 HA 0.08 0.29 0.73 -0.75 4.62 4.97 1yvyA1 TRP 267 HB2 0.02 -0.02 -0.27 -0.04 3.23 2.92 1yvyA1 TRP 267 HB3 0.07 -0.10 0.17 -0.04 3.23 3.33 1yvyA1 TRP 267 HD1 0.10 0.30 -0.20 -0.04 7.22 7.38 1yvyA1 TRP 267 HE1 0.05 0.02 -0.03 -0.04 10.20 10.19 1yvyA1 TRP 267 HE3 0.05 -0.04 -0.17 -0.04 7.59 7.39 1yvyA1 TRP 267 HZ2 0.01 0.14 -0.04 -0.04 7.44 7.51 1yvyA1 TRP 267 HZ3 0.01 -0.04 -0.20 -0.04 7.13 6.86 1yvyA1 TRP 267 HH2 -0.01 0.07 -0.20 -0.04 7.19 7.00 1yvyA1 ASP 268 H 0.65 0.32 0.13 -0.55 8.40 8.95 1yvyA1 ASP 268 HA 0.27 0.28 0.86 -0.75 4.63 5.29 1yvyA1 ASP 268 HB2 0.17 -0.10 0.18 -0.04 2.71 2.92 1yvyA1 ASP 268 HB3 0.36 0.08 0.03 -0.04 2.70 3.13 1yvyA1 ASP 269 H 0.13 0.15 0.12 -0.55 8.40 8.26 1yvyA1 ASP 269 HA 0.13 0.17 0.40 -0.75 4.63 4.57 1yvyA1 ASP 269 HB2 0.07 -0.05 0.08 -0.04 2.71 2.76 1yvyA1 ASP 269 HB3 0.06 0.03 0.05 -0.04 2.70 2.81 1yvyA1 ASP 270 H 0.15 -0.01 -0.27 -0.55 8.40 7.73 1yvyA1 ASP 270 HA 0.10 0.15 0.59 -0.75 4.63 4.71 1yvyA1 ASP 270 HB2 0.09 -0.01 -0.08 -0.04 2.71 2.67 1yvyA1 ASP 270 HB3 0.07 0.03 -0.05 -0.04 2.70 2.71 1yvyA1 GLY 271 H 0.30 0.11 -0.25 -0.55 8.43 8.04 1yvyA1 GLY 271 HA2 0.15 -0.02 0.16 -0.51 4.01 3.79 1yvyA1 GLY 271 HA3 0.07 0.34 0.83 -0.51 4.01 4.74 1yvyA1 VAL 272 H -0.17 0.43 -0.19 -0.55 8.24 7.76 1yvyA1 VAL 272 HA -0.19 0.30 0.83 -0.75 4.13 4.32 1yvyA1 VAL 272 HB -0.27 0.04 -0.06 -0.04 2.12 1.79 1yvyA1 VAL 272 HG13 -0.29 0.00 -0.24 -0.04 0.97 0.40 1yvyA1 VAL 272 HG23 -0.92 -0.01 -0.11 -0.04 0.95 -0.14 1yvyA1 PHE 273 H -0.32 0.47 0.25 -0.55 8.34 8.19 1yvyA1 PHE 273 HA 0.11 0.23 0.99 -0.75 4.62 5.19 1yvyA1 PHE 273 HB2 0.13 -0.00 -0.00 -0.04 3.15 3.24 1yvyA1 PHE 273 HB3 0.10 0.02 -0.24 -0.04 3.06 2.90 1yvyA1 PHE 273 HD2 0.23 0.07 -0.26 -0.04 7.28 7.27 1yvyA1 PHE 273 HE2 0.26 -0.01 -0.11 -0.04 7.38 7.47 1yvyA1 PHE 273 HZ 0.26 0.09 -0.07 -0.04 7.32 7.56 1yvyA1 ASN 274 H 0.23 0.69 0.27 -0.55 8.53 9.18 1yvyA1 ASN 274 HA -0.44 0.10 0.68 -0.75 4.76 4.35 1yvyA1 ASN 274 HB2 0.06 0.08 0.04 -0.04 2.88 3.02 1yvyA1 ASN 274 HB3 0.07 0.08 0.24 -0.04 2.79 3.14 1yvyA1 ASN 274 HD21 -0.13 -0.19 0.16 -0.04 7.03 6.84 1yvyA1 ASN 274 HD22 -0.02 0.44 0.32 -0.04 7.74 8.45 1yvyA1 PHE 275 H -0.10 0.67 0.41 -0.55 8.34 8.77 1yvyA1 PHE 275 HA 0.24 0.02 0.55 -0.75 4.62 4.68 1yvyA1 PHE 275 HB2 -0.03 -0.02 0.14 -0.04 3.15 3.19 1yvyA1 PHE 275 HB3 0.15 -0.03 -0.04 -0.04 3.06 3.09 1yvyA1 PHE 275 HD2 0.32 -0.04 -0.15 -0.04 7.28 7.37 1yvyA1 PHE 275 HE2 0.10 -0.01 -0.15 -0.04 7.38 7.28 1yvyA1 PHE 275 HZ 0.19 0.02 -0.08 -0.04 7.32 7.41 1yvyA1 GLU 276 H -0.02 0.02 0.15 -0.55 8.60 8.20 1yvyA1 GLU 276 HA -0.04 0.21 0.87 -0.75 4.29 4.58 1yvyA1 GLU 276 HB2 -0.18 -0.02 0.20 -0.04 2.09 2.05 1yvyA1 GLU 276 HB3 -0.28 0.13 0.26 -0.04 1.99 2.06 1yvyA1 GLU 276 HG2 -0.27 0.09 0.02 -0.04 2.34 2.14 1yvyA1 GLU 276 HG3 -0.12 -0.13 0.15 -0.04 2.34 2.19 1yvyA1 GLY 277 H -0.13 0.40 -0.17 -0.55 8.43 7.99 1yvyA1 GLY 277 HA2 0.02 0.15 0.77 -0.51 4.01 4.44 1yvyA1 GLY 277 HA3 0.03 0.13 -0.07 -0.51 4.01 3.59 1yvyA1 GLY 278 H -0.21 0.09 -0.02 -0.55 8.43 7.75 1yvyA1 GLY 278 HA2 -0.23 0.02 0.67 -0.51 4.01 3.97 1yvyA1 GLY 278 HA3 -0.31 0.23 0.22 -0.51 4.01 3.64 1yvyA1 CYS 279 H -0.56 0.60 0.21 -0.55 8.50 8.20 1yvyA1 CYS 279 HA -0.26 0.07 0.87 -0.75 4.58 4.50 1yvyA1 CYS 279 HB2 -0.82 0.08 -0.01 -0.04 2.97 2.18 1yvyA1 CYS 279 HB3 -0.26 -0.06 -0.08 -0.04 2.97 2.53 1yvyA1 TYR 280 H -0.10 0.16 0.02 -0.55 8.29 7.83 1yvyA1 TYR 280 HA -0.23 0.29 0.84 -0.75 4.56 4.70 1yvyA1 TYR 280 HB2 -0.21 -0.01 -0.06 -0.04 3.06 2.75 1yvyA1 TYR 280 HB3 -0.11 -0.01 0.17 -0.04 2.98 2.99 1yvyA1 TYR 280 HD2 0.00 0.07 -0.09 -0.04 7.15 7.08 1yvyA1 TYR 280 HE2 0.09 -0.03 -0.11 -0.04 6.85 6.76 1yvyA1 ALA 281 H -0.15 0.45 0.03 -0.55 8.40 8.18 1yvyA1 ALA 281 HA -0.09 0.10 0.69 -0.75 4.34 4.29 1yvyA1 ALA 281 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 1yvyA1 LYS 282 H -0.05 0.10 0.18 -0.55 8.42 8.09 1yvyA1 LYS 282 HA -0.07 0.27 0.74 -0.75 4.32 4.51 1yvyA1 LYS 282 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.92 1yvyA1 LYS 282 HB3 -0.01 0.04 0.12 -0.04 1.79 1.89 1yvyA1 LYS 282 HG2 -0.06 0.06 -0.03 -0.04 1.46 1.39 1yvyA1 LYS 282 HG3 -0.04 -0.04 0.10 -0.04 1.46 1.44 1yvyA1 LYS 282 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1yvyA1 LYS 282 HD3 0.01 -0.04 0.05 -0.04 1.68 1.65 1yvyA1 LYS 282 HE2 0.01 0.06 0.07 -0.04 2.99 3.08 1yvyA1 LYS 282 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1yvyA1 VAL 283 H 0.02 0.64 0.15 -0.55 8.24 8.50 1yvyA1 VAL 283 HA -0.01 0.21 0.90 -0.75 4.13 4.47 1yvyA1 VAL 283 HB 0.01 -0.10 0.06 -0.04 2.12 2.05 1yvyA1 VAL 283 HG13 0.01 0.02 -0.37 -0.04 0.97 0.59 1yvyA1 VAL 283 HG23 0.18 0.03 -0.32 -0.04 0.95 0.79 1yvyA1 ILE 284 H 0.04 0.09 -0.07 -0.55 8.25 7.76 1yvyA1 ILE 284 HA 0.10 0.19 0.59 -0.75 4.18 4.31 1yvyA1 ILE 284 HB 0.04 0.13 0.22 -0.04 1.89 2.24 1yvyA1 ILE 284 HG12 0.03 -0.04 0.09 -0.04 1.49 1.53 1yvyA1 ILE 284 HG13 0.05 -0.00 -0.08 -0.04 1.21 1.13 1yvyA1 ILE 284 HG23 0.03 -0.02 0.03 -0.04 0.93 0.92 1yvyA1 ILE 284 HD13 0.05 0.03 0.03 -0.04 0.88 0.95 1yvyA1 ASN 285 H 0.12 0.68 0.41 -0.55 8.53 9.19 1yvyA1 ASN 285 HA 0.10 -0.09 0.20 -0.75 4.76 4.22 1yvyA1 ASN 285 HB2 0.04 0.16 0.01 -0.04 2.88 3.04 1yvyA1 ASN 285 HB3 0.04 -0.05 0.17 -0.04 2.79 2.91 1yvyA1 ASN 285 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 1yvyA1 ASN 285 HD22 0.03 0.03 -0.09 -0.04 7.74 7.66 1yvyA1 LEU 286 H 0.13 0.31 -0.34 -0.55 8.37 7.93 1yvyA1 LEU 286 HA 0.00 0.07 0.23 -0.75 4.35 3.90 1yvyA1 LEU 286 HB2 -0.15 0.15 -0.00 -0.04 1.64 1.59 1yvyA1 LEU 286 HB3 -0.47 -0.09 -0.03 -0.04 1.64 1.01 1yvyA1 LEU 286 HG 0.14 -0.12 -0.13 -0.04 1.64 1.50 1yvyA1 LEU 286 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1yvyA1 LEU 286 HD23 -0.73 -0.00 -0.13 -0.04 0.89 -0.01 1yvyA1 SER 287 H 0.02 0.20 0.11 -0.55 8.46 8.24 1yvyA1 SER 287 HA -0.19 0.15 0.66 -0.75 4.49 4.36 1yvyA1 SER 287 HB2 -0.05 0.29 -0.21 -0.04 3.95 3.94 1yvyA1 SER 287 HB3 -0.09 -0.07 0.07 -0.04 3.93 3.80 1yvyA1 LYS 288 H -1.18 0.24 0.10 -0.55 8.42 7.02 1yvyA1 LYS 288 HA -0.74 0.13 0.28 -0.75 4.32 3.23 1yvyA1 GLU 289 H -0.33 -0.02 -0.36 -0.55 8.60 7.33 1yvyA1 GLU 289 HA -0.17 0.21 0.62 -0.75 4.29 4.19 1yvyA1 ASN 290 H -0.14 -0.01 -0.24 -0.55 8.53 7.59 1yvyA1 ASN 290 HA -0.07 0.20 0.79 -0.75 4.76 4.93 1yvyA1 GLU 291 H -0.07 0.71 0.05 -0.55 8.60 8.74 1yvyA1 GLU 291 HA -0.02 0.25 0.91 -0.75 4.29 4.68 1yvyA1 GLU 291 HB2 0.03 -0.04 0.15 -0.04 2.09 2.19 1yvyA1 GLU 291 HB3 0.02 -0.15 0.13 -0.04 1.99 1.94 1yvyA1 GLU 291 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 1yvyA1 GLU 291 HG3 -0.02 0.12 -0.10 -0.04 2.34 2.30 1yvyA1 PRO 292 HA 0.00 0.09 0.42 -0.51 4.44 4.45 1yvyA1 PRO 292 HB2 -0.02 -0.00 -0.00 -0.04 2.28 2.21 1yvyA1 PRO 292 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 1yvyA1 PRO 292 HG2 -0.05 0.05 -0.02 -0.04 2.03 1.97 1yvyA1 PRO 292 HG3 -0.08 0.20 -0.02 -0.04 2.03 2.09 1yvyA1 PRO 292 HD2 -0.04 0.10 -0.01 -0.04 3.68 3.69 1yvyA1 PRO 292 HD3 -0.06 0.13 -0.86 -0.04 3.65 2.82 1yvyA1 ASP 293 H -0.00 0.13 -0.24 -0.55 8.40 7.73 1yvyA1 ASP 293 HA -0.01 0.11 0.34 -0.75 4.63 4.32 1yvyA1 ASP 293 HB2 -0.00 -0.11 0.03 -0.04 2.71 2.58 1yvyA1 ASP 293 HB3 0.00 0.07 -0.09 -0.04 2.70 2.64 1yvyA1 ILE 294 H 0.01 0.04 -0.17 -0.55 8.25 7.59 1yvyA1 ILE 294 HA -0.09 0.09 0.23 -0.75 4.18 3.66 1yvyA1 ILE 294 HB 0.03 0.00 0.04 -0.04 1.89 1.92 1yvyA1 ILE 294 HG12 0.10 0.03 -0.07 -0.04 1.49 1.51 1yvyA1 ILE 294 HG13 0.03 -0.07 0.00 -0.04 1.21 1.13 1yvyA1 ILE 294 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1yvyA1 ILE 294 HD13 0.02 0.01 -0.04 -0.04 0.88 0.82 1yvyA1 TRP 295 H 0.16 0.57 -0.15 -0.55 7.97 8.01 1yvyA1 TRP 295 HA -0.17 -0.03 0.30 -0.75 4.62 3.96 1yvyA1 TRP 295 HB2 -0.14 -0.01 -0.05 -0.04 3.23 2.99 1yvyA1 TRP 295 HB3 -0.09 0.10 0.08 -0.04 3.23 3.28 1yvyA1 TRP 295 HD1 -0.05 0.10 -0.21 -0.04 7.22 7.02 1yvyA1 TRP 295 HE1 -0.00 0.03 -0.03 -0.04 10.20 10.15 1yvyA1 TRP 295 HE3 -0.32 -0.01 -0.28 -0.04 7.59 6.95 1yvyA1 TRP 295 HZ2 0.07 0.03 -0.01 -0.04 7.44 7.49 1yvyA1 TRP 295 HZ3 -0.22 0.04 -0.24 -0.04 7.13 6.67 1yvyA1 TRP 295 HH2 0.22 0.01 -0.03 -0.04 7.19 7.35 1yvyA1 GLY 296 H 0.13 0.56 -0.19 -0.55 8.43 8.38 1yvyA1 GLY 296 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 1yvyA1 GLY 296 HA3 0.02 0.03 0.32 -0.51 4.01 3.87 1yvyA1 ALA 297 H -0.19 0.34 -0.72 -0.55 8.40 7.29 1yvyA1 ALA 297 HA -0.27 0.16 0.64 -0.75 4.34 4.12 1yvyA1 ALA 297 HB3 -0.81 -0.01 -0.06 -0.04 1.41 0.49 1yvyA1 ILE 298 H -0.25 0.46 -0.21 -0.55 8.25 7.71 1yvyA1 ILE 298 HA -0.06 0.02 0.58 -0.75 4.18 3.96 1yvyA1 ILE 298 HB -0.38 0.13 0.23 -0.04 1.89 1.82 1yvyA1 ILE 298 HG12 -0.05 -0.04 -0.16 -0.04 1.49 1.20 1yvyA1 ILE 298 HG13 -0.22 0.31 -0.09 -0.04 1.21 1.17 1yvyA1 ILE 298 HG23 -0.05 -0.05 -0.10 -0.04 0.93 0.68 1yvyA1 ILE 298 HD13 -0.26 -0.05 -0.13 -0.04 0.88 0.39 1yvyA1 LYS 299 H 0.01 0.33 0.08 -0.55 8.42 8.28 1yvyA1 LYS 299 HA -0.07 0.36 0.67 -0.75 4.32 4.53 1yvyA1 LYS 299 HB2 -0.10 -0.21 0.18 -0.04 1.87 1.70 1yvyA1 LYS 299 HB3 -0.12 0.11 -0.14 -0.04 1.79 1.59 1yvyA1 LYS 299 HG2 -0.29 0.07 -0.24 -0.04 1.46 0.96 1yvyA1 LYS 299 HG3 -0.25 0.08 -0.09 -0.04 1.46 1.16 1yvyA1 LYS 299 HD2 -0.18 -0.12 -0.00 -0.04 1.69 1.34 1yvyA1 LYS 299 HD3 -0.20 0.15 -0.06 -0.04 1.68 1.53 1yvyA1 LYS 299 HE2 -0.26 -0.02 0.04 -0.04 2.99 2.71 1yvyA1 LYS 299 HE3 -0.70 0.06 0.06 -0.04 2.99 2.38 1yvyA1 ARG 300 H -0.06 0.14 0.08 -0.55 8.46 8.07 1yvyA1 ARG 300 HA -0.01 0.16 0.32 -0.75 4.34 4.05 1yvyA1 ARG 300 HB2 -0.12 0.02 0.14 -0.04 1.90 1.90 1yvyA1 ARG 300 HB3 -0.08 -0.00 0.11 -0.04 1.80 1.78 1yvyA1 ARG 300 HG2 -0.26 -0.03 0.01 -0.04 1.67 1.36 1yvyA1 ARG 300 HG3 -0.14 -0.03 -0.12 -0.04 1.67 1.35 1yvyA1 ARG 300 HD2 -0.83 -0.06 0.03 -0.04 3.22 2.31 1yvyA1 ARG 300 HD3 -0.11 -0.13 0.15 -0.04 3.22 3.10 1yvyA1 ASN 301 H 0.10 0.12 0.23 -0.55 8.53 8.43 1yvyA1 ASN 301 HA 0.15 -0.08 0.38 -0.75 4.76 4.45 1yvyA1 ASN 301 HB2 0.08 0.33 0.49 -0.04 2.88 3.74 1yvyA1 ASN 301 HB3 -0.40 -0.05 0.13 -0.04 2.79 2.43 1yvyA1 ASN 301 HD21 -0.04 -0.11 -0.08 -0.04 7.03 6.77 1yvyA1 ASN 301 HD22 0.01 0.13 -0.02 -0.04 7.74 7.82 1yvyA1 ALA 302 H 0.18 0.57 -0.24 -0.55 8.40 8.37 1yvyA1 ALA 302 HA 0.07 0.14 0.74 -0.75 4.34 4.54 1yvyA1 ALA 302 HB3 0.15 0.03 0.17 -0.04 1.41 1.73 1yvyA1 LEU 303 H 0.05 0.75 0.35 -0.55 8.37 8.97 1yvyA1 LEU 303 HA 0.11 0.27 1.07 -0.75 4.35 5.04 1yvyA1 LEU 303 HB2 -0.22 0.09 -0.13 -0.04 1.64 1.34 1yvyA1 LEU 303 HB3 -0.01 -0.15 0.14 -0.04 1.64 1.59 1yvyA1 LEU 303 HG 0.01 -0.01 -0.29 -0.04 1.64 1.30 1yvyA1 LEU 303 HD13 0.19 0.04 -0.13 -0.04 0.93 0.99 1yvyA1 LEU 303 HD23 0.27 -0.04 -0.12 -0.04 0.89 0.96 1yvyA1 LEU 304 H 0.03 0.79 0.26 -0.55 8.37 8.91 1yvyA1 LEU 304 HA 0.05 0.15 0.71 -0.75 4.35 4.50 1yvyA1 LEU 304 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 1yvyA1 LEU 304 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.46 1yvyA1 LEU 304 HG 0.04 0.03 -0.15 -0.04 1.64 1.52 1yvyA1 LEU 304 HD13 -0.05 -0.00 -0.18 -0.04 0.93 0.66 1yvyA1 LEU 304 HD23 0.13 0.00 -0.07 -0.04 0.89 0.91 1yvyA1 GLU 305 H 0.02 0.73 0.24 -0.55 8.60 9.03 1yvyA1 GLU 305 HA -0.15 0.19 1.00 -0.75 4.29 4.57 1yvyA1 GLU 305 HB2 0.06 0.07 -0.18 -0.04 2.09 2.00 1yvyA1 GLU 305 HB3 0.07 -0.11 0.10 -0.04 1.99 2.01 1yvyA1 GLU 305 HG2 0.02 0.01 -0.14 -0.04 2.34 2.19 1yvyA1 GLU 305 HG3 -0.18 0.06 -0.08 -0.04 2.34 2.10 1yvyA1 ASN 306 H -0.12 0.79 0.29 -0.55 8.53 8.94 1yvyA1 ASN 306 HA -0.07 0.04 0.29 -0.75 4.76 4.27 1yvyA1 ASN 306 HB2 0.01 0.17 -0.06 -0.04 2.88 2.95 1yvyA1 ASN 306 HB3 -0.02 -0.04 0.09 -0.04 2.79 2.78 1yvyA1 ASN 306 HD21 0.09 -0.04 -0.08 -0.04 7.03 6.96 1yvyA1 ASN 306 HD22 0.09 0.13 -0.20 -0.04 7.74 7.72 1yvyA1 VAL 307 H -0.06 0.05 -0.45 -0.55 8.24 7.23 1yvyA1 VAL 307 HA -0.04 0.14 0.55 -0.75 4.13 4.03 1yvyA1 VAL 307 HB -0.19 -0.01 -0.10 -0.04 2.12 1.78 1yvyA1 VAL 307 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 1yvyA1 VAL 307 HG23 -0.13 -0.01 -0.23 -0.04 0.95 0.54 1yvyA1 THR 308 H -0.07 0.21 0.16 -0.55 8.28 8.02 1yvyA1 THR 308 HA -0.07 0.10 0.53 -0.75 4.39 4.20 1yvyA1 THR 308 HB -0.05 0.00 0.00 -0.04 4.32 4.24 1yvyA1 THR 308 HG23 -0.03 0.01 0.03 -0.04 1.22 1.19 1yvyA1 VAL 309 H -0.07 0.28 0.16 -0.55 8.24 8.07 1yvyA1 VAL 309 HA -0.10 0.22 0.70 -0.75 4.13 4.20 1yvyA1 VAL 309 HB -0.08 -0.08 -0.26 -0.04 2.12 1.65 1yvyA1 VAL 309 HG13 -0.13 0.03 -0.41 -0.04 0.97 0.42 1yvyA1 VAL 309 HG23 -0.06 0.04 -0.18 -0.04 0.95 0.71 1yvyA1 ASP 310 H -0.05 0.27 0.08 -0.55 8.40 8.15 1yvyA1 ASP 310 HA -0.03 0.21 0.65 -0.75 4.63 4.71 1yvyA1 ASP 310 HB2 -0.02 -0.06 0.21 -0.04 2.71 2.80 1yvyA1 ASP 310 HB3 -0.02 0.11 0.10 -0.04 2.70 2.84 1yvyA1 ALA 311 H -0.02 0.16 0.16 -0.55 8.40 8.15 1yvyA1 ALA 311 HA -0.02 0.16 0.37 -0.75 4.34 4.10 1yvyA1 ALA 311 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1yvyA1 ASN 312 H -0.01 -0.05 -0.25 -0.55 8.53 7.67 1yvyA1 ASN 312 HA -0.01 0.27 0.69 -0.75 4.76 4.97 1yvyA1 ASN 312 HB2 -0.01 -0.10 0.03 -0.04 2.88 2.76 1yvyA1 ASN 312 HB3 -0.00 0.06 0.08 -0.04 2.79 2.90 1yvyA1 ASN 312 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.01 1yvyA1 ASN 312 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.67 1yvyA1 GLY 313 H -0.03 0.28 -0.43 -0.55 8.43 7.71 1yvyA1 GLY 313 HA2 -0.03 0.13 0.18 -0.51 4.01 3.78 1yvyA1 GLY 313 HA3 -0.02 0.25 0.71 -0.51 4.01 4.44 1yvyA1 LYS 314 H -0.03 -0.02 -0.12 -0.55 8.42 7.69 1yvyA1 LYS 314 HA -0.03 0.10 0.61 -0.75 4.32 4.25 1yvyA1 LYS 314 HB2 -0.01 0.04 0.03 -0.04 1.87 1.89 1yvyA1 LYS 314 HB3 -0.02 -0.10 0.13 -0.04 1.79 1.76 1yvyA1 LYS 314 HG2 -0.00 0.03 -0.15 -0.04 1.46 1.29 1yvyA1 LYS 314 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 1yvyA1 LYS 314 HD2 0.03 0.03 -0.02 -0.04 1.69 1.70 1yvyA1 LYS 314 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 1yvyA1 LYS 314 HE2 0.00 -0.08 -0.00 -0.04 2.99 2.87 1yvyA1 LYS 314 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1yvyA1 VAL 315 H -0.11 0.15 0.25 -0.55 8.24 7.97 1yvyA1 VAL 315 HA -0.24 0.18 0.52 -0.75 4.13 3.83 1yvyA1 VAL 315 HB -0.47 -0.02 0.10 -0.04 2.12 1.69 1yvyA1 VAL 315 HG13 -1.38 -0.01 -0.19 -0.04 0.97 -0.65 1yvyA1 VAL 315 HG23 -0.24 0.03 0.02 -0.04 0.95 0.73 1yvyA1 ASP 316 H -0.24 0.67 0.18 -0.55 8.40 8.47 1yvyA1 ASP 316 HA -0.03 0.17 0.89 -0.75 4.63 4.90 1yvyA1 ASP 316 HB2 -0.04 0.08 -0.02 -0.04 2.71 2.69 1yvyA1 ASP 316 HB3 -0.06 0.05 0.24 -0.04 2.70 2.88 1yvyA1 PHE 317 H -0.01 0.27 -0.07 -0.55 8.34 7.98 1yvyA1 PHE 317 HA 0.02 0.11 0.37 -0.75 4.62 4.36 1yvyA1 PHE 317 HB2 0.15 0.06 0.04 -0.04 3.15 3.35 1yvyA1 PHE 317 HB3 0.09 0.02 0.19 -0.04 3.06 3.32 1yvyA1 PHE 317 HD2 0.13 0.05 -0.02 -0.04 7.28 7.40 1yvyA1 PHE 317 HE2 -0.37 0.03 -0.07 -0.04 7.38 6.93 1yvyA1 PHE 317 HZ -0.41 0.06 -0.06 -0.04 7.32 6.88 1yvyA1 ALA 318 H 0.11 -0.03 -0.66 -0.55 8.40 7.27 1yvyA1 ALA 318 HA 0.09 0.06 0.89 -0.75 4.34 4.63 1yvyA1 ALA 318 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1yvyA1 ASP 319 H 0.02 0.33 0.03 -0.55 8.40 8.23 1yvyA1 ASP 319 HA 0.01 0.02 0.50 -0.75 4.63 4.41 1yvyA1 ASP 319 HB2 -0.01 -0.01 0.19 -0.04 2.71 2.85 1yvyA1 ASP 319 HB3 -0.02 0.08 0.31 -0.04 2.70 3.03 1yvyA1 LYS 320 H 0.01 0.19 0.28 -0.55 8.42 8.35 1yvyA1 LYS 320 HA 0.01 0.25 0.52 -0.75 4.32 4.36 1yvyA1 LYS 320 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1yvyA1 LYS 320 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1yvyA1 LYS 320 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1yvyA1 LYS 320 HG3 0.02 0.21 0.14 -0.04 1.46 1.80 1yvyA1 LYS 320 HD2 0.02 -0.01 0.05 -0.04 1.69 1.70 1yvyA1 LYS 320 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1yvyA1 LYS 320 HE2 0.02 -0.01 0.04 -0.04 2.99 3.01 1yvyA1 LYS 320 HE3 0.03 0.02 0.04 -0.04 2.99 3.03 1yvyA1 SER 321 H -0.00 -0.06 -0.64 -0.55 8.46 7.21 1yvyA1 SER 321 HA -0.01 0.05 0.27 -0.75 4.49 4.05 1yvyA1 SER 321 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 1yvyA1 SER 321 HB3 -0.02 -0.06 0.11 -0.04 3.93 3.92 1yvyA1 VAL 322 H -0.02 0.06 0.01 -0.55 8.24 7.74 1yvyA1 VAL 322 HA -0.02 0.03 0.36 -0.75 4.13 3.74 1yvyA1 VAL 322 HB -0.02 0.09 0.07 -0.04 2.12 2.21 1yvyA1 VAL 322 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 1yvyA1 VAL 322 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.89 1yvyA1 THR 323 H -0.01 0.21 -0.26 -0.55 8.28 7.67 1yvyA1 THR 323 HA -0.02 0.17 0.44 -0.75 4.39 4.23 1yvyA1 THR 323 HB -0.02 0.17 -0.02 -0.04 4.32 4.41 1yvyA1 THR 323 HG23 -0.00 -0.01 -0.26 -0.04 1.22 0.90 1yvyA1 GLU 324 H -0.00 0.16 0.17 -0.55 8.60 8.37 1yvyA1 GLU 324 HA 0.02 0.19 0.82 -0.75 4.29 4.56 1yvyA1 ASN 325 H -0.00 0.03 -0.06 -0.55 8.53 7.96 1yvyA1 ASN 325 HA 0.01 0.15 0.64 -0.75 4.76 4.81 1yvyA1 ASN 325 HB2 -0.01 -0.06 0.11 -0.04 2.88 2.87 1yvyA1 ASN 325 HB3 -0.02 0.15 0.18 -0.04 2.79 3.06 1yvyA1 ASN 325 HD21 0.15 -0.15 0.06 -0.04 7.03 7.05 1yvyA1 ASN 325 HD22 -0.23 0.50 0.40 -0.04 7.74 8.37 1yvyA1 THR 326 H 0.02 0.19 -0.72 -0.55 8.28 7.22 1yvyA1 THR 326 HA 0.03 0.15 0.43 -0.75 4.39 4.25 1yvyA1 THR 326 HB 0.05 0.02 -0.13 -0.04 4.32 4.22 1yvyA1 THR 326 HG23 0.01 0.04 -0.15 -0.04 1.22 1.08 1yvyA1 ARG 327 H 0.02 0.36 0.31 -0.55 8.46 8.60 1yvyA1 ARG 327 HA -0.08 0.26 1.11 -0.75 4.34 4.88 1yvyA1 ARG 327 HB2 -0.06 -0.10 -0.00 -0.04 1.90 1.69 1yvyA1 ARG 327 HB3 -0.50 -0.04 0.02 -0.04 1.80 1.23 1yvyA1 ARG 327 HG2 -0.07 0.17 -0.49 -0.04 1.67 1.24 1yvyA1 ARG 327 HG3 -0.29 -0.12 -0.12 -0.04 1.67 1.10 1yvyA1 ARG 327 HD2 -0.85 0.05 -0.39 -0.04 3.22 1.99 1yvyA1 ARG 327 HD3 -0.23 -0.01 -0.35 -0.04 3.22 2.58 1yvyA1 VAL 328 H -0.09 0.44 0.18 -0.55 8.24 8.22 1yvyA1 VAL 328 HA 0.08 0.30 0.66 -0.75 4.13 4.42 1yvyA1 VAL 328 HB 0.09 -0.01 -0.22 -0.04 2.12 1.95 1yvyA1 VAL 328 HG13 0.16 0.02 -0.20 -0.04 0.97 0.90 1yvyA1 VAL 328 HG23 0.15 0.02 -0.26 -0.04 0.95 0.82 1yvyA1 SER 329 H 0.07 0.47 0.32 -0.55 8.46 8.78 1yvyA1 SER 329 HA -0.23 0.45 1.13 -0.75 4.49 5.09 1yvyA1 SER 329 HB2 -0.45 0.02 0.01 -0.04 3.95 3.49 1yvyA1 SER 329 HB3 -0.06 -0.09 -0.01 -0.04 3.93 3.73 1yvyA1 TYR 330 H -0.58 0.34 0.24 -0.55 8.29 7.74 1yvyA1 TYR 330 HA -0.33 0.13 0.50 -0.75 4.56 4.11 1yvyA1 TYR 330 HB2 -0.68 0.13 0.08 -0.04 3.06 2.55 1yvyA1 TYR 330 HB3 -0.16 0.03 0.05 -0.04 2.98 2.86 1yvyA1 TYR 330 HD2 -0.13 0.17 -0.42 -0.04 7.15 6.72 1yvyA1 TYR 330 HE2 -0.05 -0.04 -0.19 -0.04 6.85 6.53 1yvyA1 PRO 331 HA -0.36 0.37 0.67 -0.51 4.44 4.61 1yvyA1 PRO 331 HB2 -1.56 -0.05 0.06 -0.04 2.28 0.68 1yvyA1 PRO 331 HB3 -1.05 0.08 0.19 -0.04 2.02 1.20 1yvyA1 PRO 331 HG2 -0.27 0.00 0.08 -0.04 2.03 1.80 1yvyA1 PRO 331 HG3 -0.11 0.13 0.13 -0.04 2.03 2.13 1yvyA1 PRO 331 HD2 -0.98 0.13 0.15 -0.04 3.68 2.94 1yvyA1 PRO 331 HD3 -0.26 0.15 0.14 -0.04 3.65 3.63 1yvyA1 ILE 332 H -0.22 0.74 0.41 -0.55 8.25 8.63 1yvyA1 ILE 332 HA -0.02 -0.01 0.32 -0.75 4.18 3.71 1yvyA1 ILE 332 HB -0.06 -0.03 -0.21 -0.04 1.89 1.56 1yvyA1 ILE 332 HG12 0.04 0.12 -0.10 -0.04 1.49 1.50 1yvyA1 ILE 332 HG13 0.06 0.03 -0.22 -0.04 1.21 1.04 1yvyA1 ILE 332 HG23 0.07 0.04 0.00 -0.04 0.93 1.01 1yvyA1 ILE 332 HD13 0.01 -0.04 -0.16 -0.04 0.88 0.66 1yvyA1 PHE 333 H -0.30 0.09 -0.19 -0.55 8.34 7.39 1yvyA1 PHE 333 HA 0.07 0.23 0.31 -0.75 4.62 4.48 1yvyA1 PHE 333 HB2 0.07 0.01 0.11 -0.04 3.15 3.30 1yvyA1 PHE 333 HB3 0.06 0.01 0.08 -0.04 3.06 3.18 1yvyA1 PHE 333 HD2 0.12 0.04 -0.14 -0.04 7.28 7.26 1yvyA1 PHE 333 HE2 0.12 0.01 0.01 -0.04 7.38 7.49 1yvyA1 PHE 333 HZ 0.12 -0.04 0.03 -0.04 7.32 7.40 1yvyA1 HIS 334 H 0.01 0.40 -0.84 -0.55 8.41 7.44 1yvyA1 HIS 334 HA 0.04 0.04 0.45 -0.75 4.63 4.40 1yvyA1 HIS 334 HB2 -0.07 0.20 -0.02 -0.04 3.26 3.34 1yvyA1 HIS 334 HB3 -0.30 -0.07 0.02 -0.04 3.20 2.80 1yvyA1 HIS 334 HD2 -0.02 -0.08 -0.17 -0.04 6.97 6.66 1yvyA1 HIS 334 HE1 -0.05 -0.09 -0.07 -0.04 7.75 7.49 1yvyA1 ILE 335 H 0.11 0.58 -0.20 -0.55 8.25 8.19 1yvyA1 ILE 335 HA 0.01 0.06 0.67 -0.75 4.18 4.17 1yvyA1 ILE 335 HB 0.07 0.17 -0.04 -0.04 1.89 2.06 1yvyA1 ILE 335 HG12 0.17 0.04 -0.20 -0.04 1.49 1.47 1yvyA1 ILE 335 HG13 0.13 -0.08 -0.16 -0.04 1.21 1.06 1yvyA1 ILE 335 HG23 0.03 -0.05 -0.26 -0.04 0.93 0.60 1yvyA1 ILE 335 HD13 -0.03 0.00 -0.30 -0.04 0.88 0.51 1yvyA1 LYS 336 H 0.02 0.06 0.02 -0.55 8.42 7.96 1yvyA1 LYS 336 HA 0.04 0.18 0.46 -0.75 4.32 4.25 1yvyA1 ASN 337 H 0.01 0.01 -0.01 -0.55 8.53 7.99 1yvyA1 ASN 337 HA 0.01 0.11 0.42 -0.75 4.76 4.55 1yvyA1 ASN 337 HB2 -0.01 -0.10 0.16 -0.04 2.88 2.90 1yvyA1 ASN 337 HB3 -0.01 0.19 0.21 -0.04 2.79 3.15 1yvyA1 ASN 337 HD21 -0.01 -0.01 0.12 -0.04 7.03 7.09 1yvyA1 ASN 337 HD22 -0.02 0.15 0.09 -0.04 7.74 7.92 1yvyA1 ILE 338 H 0.03 0.64 0.33 -0.55 8.25 8.71 1yvyA1 ILE 338 HA 0.02 -0.03 1.00 -0.75 4.18 4.41 1yvyA1 ILE 338 HB 0.05 0.13 0.03 -0.04 1.89 2.06 1yvyA1 ILE 338 HG12 0.07 0.19 -0.11 -0.04 1.49 1.59 1yvyA1 ILE 338 HG13 0.06 -0.05 -0.46 -0.04 1.21 0.73 1yvyA1 ILE 338 HG23 0.04 -0.05 -0.44 -0.04 0.93 0.44 1yvyA1 ILE 338 HD13 0.12 -0.00 -0.23 -0.04 0.88 0.72 1yvyA1 VAL 339 H 0.03 0.53 0.09 -0.55 8.24 8.34 1yvyA1 VAL 339 HA 0.03 0.02 0.50 -0.75 4.13 3.92 1yvyA1 VAL 339 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 1yvyA1 VAL 339 HG13 0.03 0.06 0.02 -0.04 0.97 1.05 1yvyA1 VAL 339 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 1yvyA1 LYS 340 H 0.03 0.21 0.25 -0.55 8.42 8.36 1yvyA1 LYS 340 HA 0.06 0.12 0.69 -0.75 4.32 4.43 1yvyA1 LYS 340 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 1yvyA1 LYS 340 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 1yvyA1 LYS 340 HG2 0.07 0.05 -0.28 -0.04 1.46 1.26 1yvyA1 LYS 340 HG3 0.04 0.23 -0.29 -0.04 1.46 1.40 1yvyA1 LYS 340 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 1yvyA1 LYS 340 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.60 1yvyA1 LYS 340 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.00 1yvyA1 LYS 340 HE3 0.05 0.17 0.06 -0.04 2.99 3.24 1yvyA1 PRO 341 HA 0.05 0.09 0.36 -0.51 4.44 4.43 1yvyA1 PRO 341 HB2 0.04 0.01 0.12 -0.04 2.28 2.41 1yvyA1 PRO 341 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1yvyA1 PRO 341 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 1yvyA1 PRO 341 HG3 0.03 -0.00 0.07 -0.04 2.03 2.09 1yvyA1 PRO 341 HD2 0.03 0.12 0.45 -0.04 3.68 4.23 1yvyA1 PRO 341 HD3 0.03 0.08 0.06 -0.04 3.65 3.78 1yvyA1 VAL 342 H 0.05 0.26 -0.15 -0.55 8.24 7.85 1yvyA1 VAL 342 HA 0.08 0.18 0.93 -0.75 4.13 4.57 1yvyA1 VAL 342 HB 0.05 -0.00 -0.03 -0.04 2.12 2.10 1yvyA1 VAL 342 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 1yvyA1 VAL 342 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.79 1yvyA1 SER 343 H 0.10 0.14 0.09 -0.55 8.46 8.24 1yvyA1 SER 343 HA 0.08 0.22 0.59 -0.75 4.49 4.63 1yvyA1 SER 343 HB2 0.11 -0.08 0.31 -0.04 3.95 4.25 1yvyA1 SER 343 HB3 0.09 0.17 0.28 -0.04 3.93 4.44 1yvyA1 LYS 344 H 0.08 0.69 0.08 -0.55 8.42 8.72 1yvyA1 LYS 344 HA 0.17 0.11 0.83 -0.75 4.32 4.67 1yvyA1 LYS 344 HB2 0.13 0.00 -0.13 -0.04 1.87 1.84 1yvyA1 LYS 344 HB3 0.13 -0.06 -0.42 -0.04 1.79 1.40 1yvyA1 LYS 344 HG2 0.06 0.07 -0.14 -0.04 1.46 1.41 1yvyA1 LYS 344 HG3 0.06 0.04 -0.32 -0.04 1.46 1.20 1yvyA1 LYS 344 HD2 0.04 0.07 -0.20 -0.04 1.69 1.57 1yvyA1 LYS 344 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.54 1yvyA1 LYS 344 HE2 0.03 0.04 -0.15 -0.04 2.99 2.88 1yvyA1 LYS 344 HE3 0.03 -0.04 -0.17 -0.04 2.99 2.77 1yvyA1 ALA 345 H 0.07 0.68 0.23 -0.55 8.40 8.84 1yvyA1 ALA 345 HA 0.02 0.13 0.61 -0.75 4.34 4.34 1yvyA1 ALA 345 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.25 1yvyA1 PRO 346 HA 0.03 0.26 0.65 -0.51 4.44 4.86 1yvyA1 PRO 346 HB2 0.01 0.07 0.13 -0.04 2.28 2.45 1yvyA1 PRO 346 HB3 0.02 0.02 0.18 -0.04 2.02 2.21 1yvyA1 PRO 346 HG2 -0.03 -0.10 0.10 -0.04 2.03 1.96 1yvyA1 PRO 346 HG3 -0.00 -0.00 0.19 -0.04 2.03 2.18 1yvyA1 PRO 346 HD2 -0.02 0.18 0.29 -0.04 3.68 4.10 1yvyA1 PRO 346 HD3 0.01 0.14 0.24 -0.04 3.65 3.99 1yvyA1 ALA 347 H 0.07 0.17 0.15 -0.55 8.40 8.25 1yvyA1 ALA 347 HA -0.31 -0.09 0.34 -0.75 4.34 3.53 1yvyA1 ALA 347 HB3 0.40 0.05 0.03 -0.04 1.41 1.85 1yvyA1 ALA 348 H -1.32 0.03 0.05 -0.55 8.40 6.62 1yvyA1 ALA 348 HA -0.26 0.08 0.42 -0.75 4.34 3.83 1yvyA1 ALA 348 HB3 -0.60 -0.01 -0.12 -0.04 1.41 0.64 1yvyA1 LYS 349 H -0.07 0.68 0.29 -0.55 8.42 8.76 1yvyA1 LYS 349 HA 0.05 0.23 0.66 -0.75 4.32 4.51 1yvyA1 LYS 349 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1yvyA1 LYS 349 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 1yvyA1 LYS 349 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1yvyA1 LYS 349 HG3 0.00 -0.13 0.07 -0.04 1.46 1.36 1yvyA1 LYS 349 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 1yvyA1 LYS 349 HD3 0.05 0.17 -0.13 -0.04 1.68 1.74 1yvyA1 LYS 349 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 1yvyA1 LYS 349 HE3 0.02 -0.14 0.04 -0.04 2.99 2.86 1yvyA1 ARG 350 H -0.05 0.31 0.25 -0.55 8.46 8.42 1yvyA1 ARG 350 HA 0.03 0.20 1.07 -0.75 4.34 4.88 1yvyA1 ARG 350 HB2 -0.08 -0.09 0.02 -0.04 1.90 1.71 1yvyA1 ARG 350 HB3 0.09 0.04 0.01 -0.04 1.80 1.90 1yvyA1 ARG 350 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1yvyA1 ARG 350 HG3 -0.02 0.07 -0.12 -0.04 1.67 1.56 1yvyA1 ARG 350 HD2 0.05 0.14 -0.59 -0.04 3.22 2.78 1yvyA1 ARG 350 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 1yvyA1 VAL 351 H -0.08 0.87 0.27 -0.55 8.24 8.75 1yvyA1 VAL 351 HA -0.10 0.16 0.95 -0.75 4.13 4.39 1yvyA1 VAL 351 HB -0.20 -0.06 -0.10 -0.04 2.12 1.71 1yvyA1 VAL 351 HG13 -0.16 -0.02 -0.21 -0.04 0.97 0.54 1yvyA1 VAL 351 HG23 0.12 0.00 -0.32 -0.04 0.95 0.71 1yvyA1 ILE 352 H -0.21 0.63 0.32 -0.55 8.25 8.44 1yvyA1 ILE 352 HA -0.23 0.09 1.39 -0.75 4.18 4.68 1yvyA1 ILE 352 HB -0.11 0.03 0.04 -0.04 1.89 1.81 1yvyA1 ILE 352 HG12 -1.08 0.06 0.01 -0.04 1.49 0.44 1yvyA1 ILE 352 HG13 -0.19 -0.13 0.02 -0.04 1.21 0.87 1yvyA1 ILE 352 HG23 -0.26 0.04 -0.27 -0.04 0.93 0.39 1yvyA1 ILE 352 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.66 1yvyA1 PHE 353 H -0.05 0.89 0.43 -0.55 8.34 9.06 1yvyA1 PHE 353 HA -0.04 0.12 0.96 -0.75 4.62 4.90 1yvyA1 PHE 353 HB2 0.16 -0.06 0.16 -0.04 3.15 3.37 1yvyA1 PHE 353 HB3 0.41 0.04 -0.00 -0.04 3.06 3.47 1yvyA1 PHE 353 HD2 0.05 0.02 -0.17 -0.04 7.28 7.14 1yvyA1 PHE 353 HE2 -0.34 0.05 -0.10 -0.04 7.38 6.94 1yvyA1 PHE 353 HZ -0.22 0.01 -0.14 -0.04 7.32 6.93 1yvyA1 LEU 354 H 0.15 0.82 0.41 -0.55 8.37 9.20 1yvyA1 LEU 354 HA 0.14 0.21 0.89 -0.75 4.35 4.84 1yvyA1 LEU 354 HB2 0.12 -0.06 0.17 -0.04 1.64 1.83 1yvyA1 LEU 354 HB3 0.10 0.00 0.03 -0.04 1.64 1.73 1yvyA1 LEU 354 HG 0.15 0.04 -0.06 -0.04 1.64 1.73 1yvyA1 LEU 354 HD13 0.14 0.02 -0.32 -0.04 0.93 0.72 1yvyA1 LEU 354 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 1yvyA1 SER 355 H 0.13 0.55 0.42 -0.55 8.46 9.01 1yvyA1 SER 355 HA 0.16 0.18 0.79 -0.75 4.49 4.85 1yvyA1 SER 355 HB2 0.25 0.04 -0.06 -0.04 3.95 4.14 1yvyA1 SER 355 HB3 0.33 -0.17 -0.18 -0.04 3.93 3.88 1yvyA1 ALA 356 H 0.05 0.23 0.11 -0.55 8.40 8.23 1yvyA1 ALA 356 HA 0.07 0.11 0.61 -0.75 4.34 4.37 1yvyA1 ALA 356 HB3 0.12 0.05 0.11 -0.04 1.41 1.64 1yvyA1 ASP 357 H 0.27 0.26 -0.10 -0.55 8.40 8.28 1yvyA1 ASP 357 HA 0.42 0.11 0.59 -0.75 4.63 4.99 1yvyA1 ASP 357 HB2 0.49 0.12 -0.05 -0.04 2.71 3.23 1yvyA1 ASP 357 HB3 0.36 0.14 0.16 -0.04 2.70 3.32 1yvyA1 ALA 358 H 0.24 0.31 0.15 -0.55 8.40 8.56 1yvyA1 ALA 358 HA -0.18 0.08 0.31 -0.75 4.34 3.80 1yvyA1 ALA 358 HB3 -0.42 0.03 -0.04 -0.04 1.41 0.94 1yvyA1 PHE 359 H 0.47 -0.04 -0.42 -0.55 8.34 7.80 1yvyA1 PHE 359 HA 0.08 0.17 0.38 -0.75 4.62 4.50 1yvyA1 PHE 359 HB2 0.23 -0.13 -0.08 -0.04 3.15 3.13 1yvyA1 PHE 359 HB3 0.11 0.04 -0.06 -0.04 3.06 3.12 1yvyA1 PHE 359 HD2 0.21 -0.06 -0.04 -0.04 7.28 7.35 1yvyA1 PHE 359 HE2 0.12 0.02 -0.13 -0.04 7.38 7.35 1yvyA1 PHE 359 HZ 0.08 0.11 -0.12 -0.04 7.32 7.36 1yvyA1 GLY 360 H 0.39 0.33 -0.52 -0.55 8.43 8.08 1yvyA1 GLY 360 HA2 0.36 0.30 -0.02 -0.51 4.01 4.15 1yvyA1 GLY 360 HA3 0.36 0.24 0.10 -0.51 4.01 4.21 1yvyA1 VAL 361 H 0.35 -0.15 -0.31 -0.55 8.24 7.59 1yvyA1 VAL 361 HA 0.48 0.23 0.75 -0.75 4.13 4.84 1yvyA1 VAL 361 HB 0.13 -0.10 -0.11 -0.04 2.12 2.00 1yvyA1 VAL 361 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 1yvyA1 VAL 361 HG23 -0.02 0.05 -0.38 -0.04 0.95 0.56 1yvyA1 LEU 362 H 0.24 -0.10 -0.01 -0.55 8.37 7.94 1yvyA1 LEU 362 HA 0.12 0.10 0.46 -0.75 4.35 4.29 1yvyA1 LEU 362 HB2 0.14 -0.06 -0.04 -0.04 1.64 1.64 1yvyA1 LEU 362 HB3 -0.04 0.16 -0.06 -0.04 1.64 1.67 1yvyA1 LEU 362 HG 0.13 -0.17 -0.04 -0.04 1.64 1.52 1yvyA1 LEU 362 HD13 0.28 -0.00 -0.15 -0.04 0.93 1.02 1yvyA1 LEU 362 HD23 -0.32 0.02 -0.12 -0.04 0.89 0.42 1yvyA1 PRO 363 HA 0.08 0.15 0.44 -0.51 4.44 4.60 1yvyA1 PRO 363 HB2 -0.02 0.15 0.05 -0.04 2.28 2.42 1yvyA1 PRO 363 HB3 0.05 -0.03 0.12 -0.04 2.02 2.13 1yvyA1 PRO 363 HG2 -0.22 0.04 -0.17 -0.04 2.03 1.63 1yvyA1 PRO 363 HG3 -0.01 -0.06 -0.05 -0.04 2.03 1.88 1yvyA1 PRO 363 HD2 -0.08 0.01 0.14 -0.04 3.68 3.72 1yvyA1 PRO 363 HD3 0.27 0.15 0.14 -0.04 3.65 4.17 1yvyA1 PRO 364 HA -0.00 0.10 0.41 -0.51 4.44 4.43 1yvyA1 PRO 364 HB2 -0.03 0.03 -0.05 -0.04 2.28 2.20 1yvyA1 PRO 364 HB3 -0.02 -0.05 -0.05 -0.04 2.02 1.85 1yvyA1 PRO 364 HG2 -0.01 -0.04 -0.46 -0.04 2.03 1.48 1yvyA1 PRO 364 HG3 0.01 -0.02 -0.07 -0.04 2.03 1.90 1yvyA1 PRO 364 HD2 -0.00 0.28 0.08 -0.04 3.68 4.00 1yvyA1 PRO 364 HD3 0.04 0.12 0.03 -0.04 3.65 3.79 1yvyA1 VAL 365 H -0.05 0.26 -0.24 -0.55 8.24 7.66 1yvyA1 VAL 365 HA -0.07 0.23 0.57 -0.75 4.13 4.11 1yvyA1 VAL 365 HB -0.08 0.05 -0.20 -0.04 2.12 1.86 1yvyA1 VAL 365 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.71 1yvyA1 VAL 365 HG23 -0.09 -0.01 -0.24 -0.04 0.95 0.57 1yvyA1 SER 366 H -0.08 0.23 0.11 -0.55 8.46 8.17 1yvyA1 SER 366 HA -0.06 0.30 0.90 -0.75 4.49 4.87 1yvyA1 SER 366 HB2 -0.54 -0.08 0.08 -0.04 3.95 3.38 1yvyA1 SER 366 HB3 -0.31 -0.13 -0.03 -0.04 3.93 3.42 1yvyA1 ILE 367 H 0.04 0.74 0.31 -0.55 8.25 8.79 1yvyA1 ILE 367 HA 0.03 0.13 0.60 -0.75 4.18 4.19 1yvyA1 ILE 367 HB 0.03 -0.11 0.20 -0.04 1.89 1.97 1yvyA1 ILE 367 HG12 0.07 0.18 0.05 -0.04 1.49 1.74 1yvyA1 ILE 367 HG13 0.08 0.04 -0.05 -0.04 1.21 1.24 1yvyA1 ILE 367 HG23 0.03 0.03 -0.02 -0.04 0.93 0.93 1yvyA1 ILE 367 HD13 0.24 -0.02 -0.12 -0.04 0.88 0.93 1yvyA1 LEU 368 H -0.23 0.57 0.41 -0.55 8.37 8.58 1yvyA1 LEU 368 HA 0.04 -0.03 0.45 -0.75 4.35 4.05 1yvyA1 LEU 368 HB2 -0.15 0.17 -0.11 -0.04 1.64 1.50 1yvyA1 LEU 368 HB3 0.01 0.04 -0.09 -0.04 1.64 1.55 1yvyA1 LEU 368 HG 0.22 -0.10 -0.20 -0.04 1.64 1.52 1yvyA1 LEU 368 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.65 1yvyA1 LEU 368 HD23 0.27 -0.03 -0.19 -0.04 0.89 0.90 1yvyA1 SER 369 H 0.08 -0.00 0.18 -0.55 8.46 8.17 1yvyA1 SER 369 HA -0.01 0.29 0.73 -0.75 4.49 4.75 1yvyA1 SER 369 HB2 0.02 -0.00 0.21 -0.04 3.95 4.13 1yvyA1 SER 369 HB3 0.04 0.17 0.13 -0.04 3.93 4.22 1yvyA1 LYS 370 H 0.01 0.21 0.18 -0.55 8.42 8.26 1yvyA1 LYS 370 HA 0.01 0.16 0.38 -0.75 4.32 4.12 1yvyA1 LYS 370 HB2 -0.00 0.09 0.15 -0.04 1.87 2.06 1yvyA1 LYS 370 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 1yvyA1 LYS 370 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.25 1yvyA1 LYS 370 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 1yvyA1 LYS 370 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 1yvyA1 LYS 370 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1yvyA1 LYS 370 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 1yvyA1 LYS 370 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1yvyA1 GLU 371 H 0.03 0.08 -0.04 -0.55 8.60 8.13 1yvyA1 GLU 371 HA 0.06 0.16 0.50 -0.75 4.29 4.26 1yvyA1 GLU 371 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 1yvyA1 GLU 371 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 1yvyA1 GLU 371 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 1yvyA1 GLU 371 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1yvyA1 GLN 372 H 0.09 0.03 -0.19 -0.55 8.47 7.86 1yvyA1 GLN 372 HA 0.16 0.11 0.41 -0.75 4.36 4.28 1yvyA1 GLN 372 HB2 0.20 -0.16 0.12 -0.04 2.15 2.28 1yvyA1 GLN 372 HB3 0.48 0.06 0.04 -0.04 2.02 2.56 1yvyA1 GLN 372 HG2 0.09 0.08 0.04 -0.04 2.40 2.57 1yvyA1 GLN 372 HG3 0.09 -0.11 0.08 -0.04 2.39 2.40 1yvyA1 GLN 372 HE21 0.15 0.45 0.11 -0.04 6.97 7.63 1yvyA1 GLN 372 HE22 0.07 -0.01 0.06 -0.04 7.69 7.76 1yvyA1 THR 373 H 0.16 0.46 -0.40 -0.55 8.28 7.96 1yvyA1 THR 373 HA 0.41 -0.00 0.31 -0.75 4.39 4.35 1yvyA1 THR 373 HB 0.09 0.17 0.12 -0.04 4.32 4.66 1yvyA1 THR 373 HG23 0.12 -0.01 -0.23 -0.04 1.22 1.06 1yvyA1 LYS 374 H 0.16 0.37 -0.18 -0.55 8.42 8.22 1yvyA1 LYS 374 HA 0.21 0.03 0.39 -0.75 4.32 4.19 1yvyA1 TYR 375 H 0.22 0.34 -0.39 -0.55 8.29 7.92 1yvyA1 TYR 375 HA -0.10 0.07 0.42 -0.75 4.56 4.19 1yvyA1 TYR 375 HB2 -0.24 0.05 0.08 -0.04 3.06 2.91 1yvyA1 TYR 375 HB3 -0.23 0.06 0.19 -0.04 2.98 2.96 1yvyA1 TYR 375 HD2 -1.22 0.01 -0.13 -0.04 7.15 5.76 1yvyA1 TYR 375 HE2 -0.89 -0.00 -0.09 -0.04 6.85 5.83 1yvyA1 TYR 376 H 0.39 0.67 0.06 -0.55 8.29 8.86 1yvyA1 TYR 376 HA 0.15 0.03 0.47 -0.75 4.56 4.45 1yvyA1 TYR 376 HB2 0.37 0.10 0.04 -0.04 3.06 3.53 1yvyA1 TYR 376 HB3 0.30 -0.05 0.04 -0.04 2.98 3.23 1yvyA1 TYR 376 HD2 0.37 0.12 0.01 -0.04 7.15 7.61 1yvyA1 TYR 376 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1yvyA1 PHE 377 H 0.22 0.41 -0.51 -0.55 8.34 7.90 1yvyA1 PHE 377 HA -0.53 0.04 0.47 -0.75 4.62 3.86 1yvyA1 PHE 377 HB2 -0.01 0.15 0.06 -0.04 3.15 3.31 1yvyA1 PHE 377 HB3 -0.02 0.11 0.14 -0.04 3.06 3.25 1yvyA1 PHE 377 HD2 -0.27 -0.02 -0.05 -0.04 7.28 6.91 1yvyA1 PHE 377 HE2 -0.27 -0.01 -0.27 -0.04 7.38 6.79 1yvyA1 PHE 377 HZ 0.23 0.06 -0.06 -0.04 7.32 7.51 1yvyA1 LEU 378 H -0.01 0.59 -0.05 -0.55 8.37 8.35 1yvyA1 LEU 378 HA -0.27 -0.08 0.42 -0.75 4.35 3.67 1yvyA1 LEU 378 HB2 -0.12 0.19 0.17 -0.04 1.64 1.84 1yvyA1 LEU 378 HB3 -0.63 -0.04 0.06 -0.04 1.64 0.99 1yvyA1 LEU 378 HG 0.11 0.09 0.11 -0.04 1.64 1.91 1yvyA1 LEU 378 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.97 1yvyA1 LEU 378 HD23 0.08 -0.03 -0.20 -0.04 0.89 0.70 1yvyA1 SER 379 H -0.24 0.11 -0.74 -0.55 8.46 7.05 1yvyA1 SER 379 HA -0.17 0.11 0.48 -0.75 4.49 4.16 1yvyA1 SER 379 HB2 0.12 0.02 0.15 -0.04 3.95 4.20 1yvyA1 SER 379 HB3 0.31 -0.09 -0.07 -0.04 3.93 4.04 1yvyA1 GLY 380 H -0.40 0.59 -0.01 -0.55 8.43 8.07 1yvyA1 GLY 380 HA2 -1.48 0.07 0.36 -0.51 4.01 2.45 1yvyA1 GLY 380 HA3 -0.72 0.10 0.26 -0.51 4.01 3.14 1yvyA1 PHE 381 H 0.23 0.07 -0.07 -0.55 8.34 8.02 1yvyA1 PHE 381 HA -0.30 0.28 0.72 -0.75 4.62 4.57 1yvyA1 PHE 381 HB2 0.01 0.02 -0.05 -0.04 3.15 3.09 1yvyA1 PHE 381 HB3 0.35 -0.03 0.01 -0.04 3.06 3.35 1yvyA1 PHE 381 HD2 -0.55 0.02 -0.16 -0.04 7.28 6.56 1yvyA1 PHE 381 HE2 0.02 -0.08 -0.10 -0.04 7.38 7.17 1yvyA1 PHE 381 HZ 0.31 -0.13 -0.13 -0.04 7.32 7.32 1yvyA1 THR 382 H -1.24 0.49 0.40 -0.55 8.28 7.38 1yvyA1 THR 382 HA -0.52 -0.10 0.39 -0.75 4.39 3.41 1yvyA1 THR 382 HB -0.08 0.13 -0.02 -0.04 4.32 4.30 1yvyA1 THR 382 HG23 -0.16 0.04 -0.15 -0.04 1.22 0.91 1yvyA1 ALA 383 H -0.13 0.45 0.35 -0.55 8.40 8.52 1yvyA1 ALA 383 HA -0.14 0.20 1.00 -0.75 4.34 4.64 1yvyA1 ALA 383 HB3 0.11 -0.08 0.13 -0.04 1.41 1.52 1yvyA1 LYS 384 H -0.07 0.64 0.26 -0.55 8.42 8.69 1yvyA1 LYS 384 HA -0.01 0.21 0.67 -0.75 4.32 4.44 1yvyA1 PRO 395 HA -0.48 -0.04 0.65 -0.51 4.44 4.07 1yvyA1 PRO 395 HB2 -0.72 -0.05 0.08 -0.04 2.28 1.54 1yvyA1 PRO 395 HB3 -0.43 0.03 -0.03 -0.04 2.02 1.55 1yvyA1 PRO 395 HG2 -0.10 -0.01 0.12 -0.04 2.03 2.00 1yvyA1 PRO 395 HG3 -0.12 -0.01 0.05 -0.04 2.03 1.91 1yvyA1 PRO 395 HD2 -0.10 -0.02 0.05 -0.04 3.68 3.57 1yvyA1 PRO 395 HD3 -0.16 -0.00 0.06 -0.04 3.65 3.51 1yvyA1 THR 396 H -0.17 0.27 -0.16 -0.55 8.28 7.67 1yvyA1 THR 396 HA 0.11 0.27 1.01 -0.75 4.39 5.02 1yvyA1 THR 396 HB -0.00 0.02 -0.08 -0.04 4.32 4.21 1yvyA1 THR 396 HG23 -0.04 -0.03 -0.04 -0.04 1.22 1.07 1yvyA1 PRO 397 HA 0.04 0.14 0.91 -0.51 4.44 5.02 1yvyA1 PRO 397 HB2 -0.07 0.05 0.01 -0.04 2.28 2.23 1yvyA1 PRO 397 HB3 0.50 -0.05 0.06 -0.04 2.02 2.48 1yvyA1 PRO 397 HG2 0.22 0.04 0.06 -0.04 2.03 2.30 1yvyA1 PRO 397 HG3 0.25 0.03 0.05 -0.04 2.03 2.32 1yvyA1 PRO 397 HD2 0.21 0.11 0.28 -0.04 3.68 4.23 1yvyA1 PRO 397 HD3 0.58 0.18 0.11 -0.04 3.65 4.49 1yvyA1 THR 398 H -0.41 0.53 0.29 -0.55 8.28 8.15 1yvyA1 THR 398 HA -0.04 0.13 0.77 -0.75 4.39 4.50 1yvyA1 THR 398 HB -0.04 0.05 -0.03 -0.04 4.32 4.26 1yvyA1 THR 398 HG23 -0.13 -0.02 -0.18 -0.04 1.22 0.84 1yvyA1 PHE 399 H 0.17 0.19 0.15 -0.55 8.34 8.29 1yvyA1 PHE 399 HA -0.02 0.30 0.94 -0.75 4.62 5.09 1yvyA1 PHE 399 HB2 0.00 -0.05 0.14 -0.04 3.15 3.21 1yvyA1 PHE 399 HB3 -0.02 0.18 0.03 -0.04 3.06 3.21 1yvyA1 PHE 399 HD2 -0.05 0.07 -0.09 -0.04 7.28 7.16 1yvyA1 PHE 399 HE2 -0.71 -0.02 -0.10 -0.04 7.38 6.50 1yvyA1 PHE 399 HZ -0.61 -0.04 -0.23 -0.04 7.32 6.40 1yvyA1 SER 400 H -0.02 0.66 0.21 -0.55 8.46 8.76 1yvyA1 SER 400 HA 0.08 0.13 0.90 -0.75 4.49 4.84 1yvyA1 SER 400 HB2 0.03 0.04 -0.12 -0.04 3.95 3.86 1yvyA1 SER 400 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 1yvyA1 SER 401 H 0.14 0.18 0.01 -0.55 8.46 8.25 1yvyA1 SER 401 HA -0.16 0.21 0.05 -0.75 4.49 3.83 1yvyA1 SER 401 HB2 0.50 0.10 0.17 -0.04 3.95 4.68 1yvyA1 SER 401 HB3 0.13 -0.09 0.12 -0.04 3.93 4.05 1yvyA1 CYS 402 H -0.60 0.58 0.23 -0.55 8.50 8.16 1yvyA1 CYS 402 HA -1.47 0.06 0.30 -0.75 4.58 2.71 1yvyA1 CYS 402 HB2 -0.27 0.09 -0.09 -0.04 2.97 2.67 1yvyA1 CYS 402 HB3 -0.40 -0.01 0.11 -0.04 2.97 2.63 1yvyA1 PHE 403 H -0.49 0.47 -0.27 -0.55 8.34 7.49 1yvyA1 PHE 403 HA 0.07 0.02 0.34 -0.75 4.62 4.29 1yvyA1 PHE 403 HB2 0.35 0.28 0.11 -0.04 3.15 3.85 1yvyA1 PHE 403 HB3 0.15 -0.10 0.20 -0.04 3.06 3.27 1yvyA1 PHE 403 HD2 -0.04 -0.04 -0.20 -0.04 7.28 6.96 1yvyA1 PHE 403 HE2 -0.35 0.09 -0.00 -0.04 7.38 7.07 1yvyA1 PHE 403 HZ -0.22 -0.00 -0.02 -0.04 7.32 7.03 1yvyA1 GLY 404 H 0.09 0.46 -0.34 -0.55 8.43 8.10 1yvyA1 GLY 404 HA2 0.45 -0.04 0.34 -0.51 4.01 4.25 1yvyA1 GLY 404 HA3 0.66 0.11 0.39 -0.51 4.01 4.65 1yvyA1 ALA 405 H 0.04 0.12 0.02 -0.55 8.40 8.04 1yvyA1 ALA 405 HA 0.01 0.15 0.40 -0.75 4.34 4.14 1yvyA1 ALA 405 HB3 0.08 -0.00 0.11 -0.04 1.41 1.56 1yvyA1 ALA 406 H -0.28 0.04 -0.26 -0.55 8.40 7.36 1yvyA1 ALA 406 HA -0.23 0.07 0.42 -0.75 4.34 3.85 1yvyA1 ALA 406 HB3 -0.55 -0.01 0.03 -0.04 1.41 0.84 1yvyA1 PHE 407 H -0.27 0.49 -0.44 -0.55 8.34 7.58 1yvyA1 PHE 407 HA -0.05 0.18 0.82 -0.75 4.62 4.81 1yvyA1 PHE 407 HB2 -0.07 0.12 -0.03 -0.04 3.15 3.14 1yvyA1 PHE 407 HB3 -0.11 -0.04 -0.03 -0.04 3.06 2.83 1yvyA1 PHE 407 HD2 0.12 0.11 -0.07 -0.04 7.28 7.40 1yvyA1 PHE 407 HE2 0.20 -0.01 -0.07 -0.04 7.38 7.45 1yvyA1 PHE 407 HZ 0.16 -0.05 -0.06 -0.04 7.32 7.32 1yvyA1 LEU 408 H -0.05 0.19 -0.11 -0.55 8.37 7.86 1yvyA1 LEU 408 HA -0.17 -0.01 0.41 -0.75 4.35 3.82 1yvyA1 LEU 408 HB2 0.10 0.14 0.24 -0.04 1.64 2.07 1yvyA1 LEU 408 HB3 0.11 0.16 0.04 -0.04 1.64 1.91 1yvyA1 LEU 408 HG -0.79 -0.01 -0.04 -0.04 1.64 0.77 1yvyA1 LEU 408 HD13 -0.47 0.05 -0.12 -0.04 0.93 0.36 1yvyA1 LEU 408 HD23 -0.17 -0.04 -0.03 -0.04 0.89 0.60 1yvyA1 THR 409 H 0.15 0.21 0.20 -0.55 8.28 8.30 1yvyA1 THR 409 HA -0.05 0.11 0.60 -0.75 4.39 4.30 1yvyA1 THR 409 HB -0.10 -0.10 0.03 -0.04 4.32 4.10 1yvyA1 THR 409 HG23 -0.26 -0.00 -0.11 -0.04 1.22 0.81 1yvyA1 LEU 410 H 0.36 0.07 -0.08 -0.55 8.37 8.17 1yvyA1 LEU 410 HA 0.10 0.21 0.89 -0.75 4.35 4.80 1yvyA1 LEU 410 HB2 -0.22 -0.02 0.02 -0.04 1.64 1.38 1yvyA1 LEU 410 HB3 -0.17 0.01 0.10 -0.04 1.64 1.54 1yvyA1 LEU 410 HG 0.14 -0.10 -0.22 -0.04 1.64 1.41 1yvyA1 LEU 410 HD13 -0.34 0.09 0.05 -0.04 0.93 0.69 1yvyA1 LEU 410 HD23 -0.08 0.03 0.01 -0.04 0.89 0.81 1yvyA1 PRO 411 HA -1.94 0.19 0.47 -0.51 4.44 2.66 1yvyA1 PRO 411 HB2 -0.40 -0.12 0.05 -0.04 2.28 1.77 1yvyA1 PRO 411 HB3 -0.52 0.11 0.12 -0.04 2.02 1.70 1yvyA1 PRO 411 HG2 -0.20 -0.09 0.10 -0.04 2.03 1.79 1yvyA1 PRO 411 HG3 -0.13 0.09 0.08 -0.04 2.03 2.03 1yvyA1 PRO 411 HD2 -0.11 0.13 0.23 -0.04 3.68 3.88 1yvyA1 PRO 411 HD3 -0.03 0.24 0.15 -0.04 3.65 3.97 1yvyA1 PRO 412 HA 0.08 0.09 0.46 -0.51 4.44 4.56 1yvyA1 PRO 412 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 1yvyA1 PRO 412 HB3 -0.20 0.05 0.10 -0.04 2.02 1.93 1yvyA1 PRO 412 HG2 -0.37 0.00 0.12 -0.04 2.03 1.74 1yvyA1 PRO 412 HG3 -0.66 0.10 0.09 -0.04 2.03 1.52 1yvyA1 PRO 412 HD2 -2.18 0.11 0.25 -0.04 3.68 1.82 1yvyA1 PRO 412 HD3 -2.62 0.25 0.20 -0.04 3.65 1.44 1yvyA1 THR 413 H -0.17 0.20 -0.21 -0.55 8.28 7.56 1yvyA1 THR 413 HA 0.07 0.04 0.37 -0.75 4.39 4.12 1yvyA1 THR 413 HB 0.00 0.01 0.02 -0.04 4.32 4.31 1yvyA1 THR 413 HG23 0.06 0.02 0.04 -0.04 1.22 1.30 1yvyA1 LYS 414 H -0.11 0.51 -0.49 -0.55 8.42 7.77 1yvyA1 LYS 414 HA -0.09 0.06 0.54 -0.75 4.32 4.07 1yvyA1 LYS 414 HB2 -0.19 -0.04 0.05 -0.04 1.87 1.66 1yvyA1 LYS 414 HB3 -0.36 0.22 0.03 -0.04 1.79 1.63 1yvyA1 LYS 414 HG2 -0.28 0.05 -0.06 -0.04 1.46 1.12 1yvyA1 LYS 414 HG3 -0.32 -0.02 -0.15 -0.04 1.46 0.92 1yvyA1 LYS 414 HD2 -0.12 -0.10 0.11 -0.04 1.69 1.54 1yvyA1 LYS 414 HD3 -0.13 -0.01 0.01 -0.04 1.68 1.52 1yvyA1 LYS 414 HE2 -0.16 0.02 -0.11 -0.04 2.99 2.70 1yvyA1 LYS 414 HE3 -0.14 0.07 0.01 -0.04 2.99 2.90 1yvyA1 TYR 415 H 0.15 0.38 -0.12 -0.55 8.29 8.16 1yvyA1 TYR 415 HA 0.11 0.09 0.54 -0.75 4.56 4.54 1yvyA1 TYR 415 HB2 0.17 0.07 0.15 -0.04 3.06 3.41 1yvyA1 TYR 415 HB3 0.35 0.02 0.05 -0.04 2.98 3.36 1yvyA1 TYR 415 HD2 0.02 0.04 0.06 -0.04 7.15 7.23 1yvyA1 TYR 415 HE2 -0.06 0.15 -0.08 -0.04 6.85 6.82 1yvyA1 ALA 416 H 0.31 0.44 -0.03 -0.55 8.40 8.57 1yvyA1 ALA 416 HA 0.20 0.03 0.38 -0.75 4.34 4.19 1yvyA1 ALA 416 HB3 0.28 0.00 0.09 -0.04 1.41 1.74 1yvyA1 GLU 417 H 0.06 0.33 -0.46 -0.55 8.60 7.99 1yvyA1 GLU 417 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 1yvyA1 GLU 417 HB2 -0.00 0.10 0.16 -0.04 2.09 2.30 1yvyA1 GLU 417 HB3 -0.03 0.10 0.20 -0.04 1.99 2.22 1yvyA1 GLU 417 HG2 -0.04 0.01 -0.34 -0.04 2.34 1.92 1yvyA1 GLU 417 HG3 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1yvyA1 VAL 418 H -0.04 0.51 -0.04 -0.55 8.24 8.12 1yvyA1 VAL 418 HA -0.08 0.01 0.32 -0.75 4.13 3.63 1yvyA1 VAL 418 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1yvyA1 VAL 418 HG13 -0.04 -0.00 -0.44 -0.04 0.97 0.44 1yvyA1 VAL 418 HG23 -0.08 0.07 0.07 -0.04 0.95 0.97 1yvyA1 LEU 419 H -0.01 0.47 -0.44 -0.55 8.37 7.84 1yvyA1 LEU 419 HA -0.12 0.00 0.29 -0.75 4.35 3.76 1yvyA1 LEU 419 HB2 -0.07 0.05 0.01 -0.04 1.64 1.58 1yvyA1 LEU 419 HB3 -0.19 0.08 0.11 -0.04 1.64 1.59 1yvyA1 LEU 419 HG -0.14 -0.01 -0.46 -0.04 1.64 0.99 1yvyA1 LEU 419 HD13 0.22 -0.01 -0.15 -0.04 0.93 0.94 1yvyA1 LEU 419 HD23 -0.80 -0.01 -0.14 -0.04 0.89 -0.10 1yvyA1 VAL 420 H -0.10 0.60 -0.04 -0.55 8.24 8.15 1yvyA1 VAL 420 HA -0.11 -0.02 0.35 -0.75 4.13 3.59 1yvyA1 VAL 420 HB -0.04 0.11 0.13 -0.04 2.12 2.28 1yvyA1 VAL 420 HG13 -0.03 -0.03 -0.02 -0.04 0.97 0.85 1yvyA1 VAL 420 HG23 -0.01 0.06 0.07 -0.04 0.95 1.02 1yvyA1 LYS 421 H -0.13 0.57 -0.26 -0.55 8.42 8.04 1yvyA1 LYS 421 HA -0.11 -0.04 0.38 -0.75 4.32 3.79 1yvyA1 LYS 421 HB2 -0.09 0.00 0.06 -0.04 1.87 1.80 1yvyA1 LYS 421 HB3 -0.16 0.22 0.14 -0.04 1.79 1.94 1yvyA1 LYS 421 HG2 -0.11 -0.06 -0.00 -0.04 1.46 1.24 1yvyA1 LYS 421 HG3 -0.08 -0.06 0.00 -0.04 1.46 1.29 1yvyA1 LYS 421 HD2 -0.15 0.11 -0.11 -0.04 1.69 1.49 1yvyA1 LYS 421 HD3 -0.09 -0.05 -0.06 -0.04 1.68 1.44 1yvyA1 LYS 421 HE2 -0.06 -0.07 -0.01 -0.04 2.99 2.80 1yvyA1 LYS 421 HE3 -0.08 -0.00 0.01 -0.04 2.99 2.87 1yvyA1 ARG 422 H -0.44 0.58 -0.14 -0.55 8.46 7.90 1yvyA1 ARG 422 HA -0.51 0.02 0.42 -0.75 4.34 3.52 1yvyA1 ARG 422 HB2 -1.57 0.15 0.10 -0.04 1.90 0.53 1yvyA1 ARG 422 HB3 -3.08 -0.10 0.02 -0.04 1.80 -1.40 1yvyA1 ARG 422 HG2 -0.46 0.13 0.09 -0.04 1.67 1.39 1yvyA1 ARG 422 HG3 -0.67 -0.08 0.05 -0.04 1.67 0.93 1yvyA1 ARG 422 HD2 -0.64 -0.02 -0.12 -0.04 3.22 2.40 1yvyA1 ARG 422 HD3 -0.38 -0.08 -0.04 -0.04 3.22 2.69 1yvyA1 MET 423 H -0.38 0.36 -0.43 -0.55 8.47 7.48 1yvyA1 MET 423 HA 0.05 0.11 0.52 -0.75 4.52 4.45 1yvyA1 MET 423 HB2 -0.11 0.17 0.16 -0.04 2.15 2.33 1yvyA1 MET 423 HB3 -0.01 0.00 -0.08 -0.04 2.03 1.90 1yvyA1 MET 423 HG2 0.22 -0.03 -0.18 -0.04 2.63 2.60 1yvyA1 MET 423 HG3 -0.12 0.21 -0.15 -0.04 2.56 2.45 1yvyA1 MET 423 HE3 -0.07 -0.01 -0.36 -0.04 2.10 1.63 1yvyA1 GLU 424 H -0.12 0.52 -0.03 -0.55 8.60 8.43 1yvyA1 GLU 424 HA -0.02 0.04 0.52 -0.75 4.29 4.08 1yvyA1 GLU 424 HB2 -0.06 0.14 0.11 -0.04 2.09 2.24 1yvyA1 GLU 424 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 1yvyA1 GLU 424 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 1yvyA1 GLU 424 HG3 -0.07 0.25 0.06 -0.04 2.34 2.54 1yvyA1 ALA 425 H -0.08 0.22 -0.55 -0.55 8.40 7.44 1yvyA1 ALA 425 HA -0.01 0.08 0.60 -0.75 4.34 4.25 1yvyA1 ALA 425 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1yvyA1 SER 426 H 0.08 0.24 -0.25 -0.55 8.46 7.98 1yvyA1 SER 426 HA 0.09 0.17 0.90 -0.75 4.49 4.90 1yvyA1 SER 426 HB2 0.15 -0.03 0.01 -0.04 3.95 4.04 1yvyA1 SER 426 HB3 0.26 -0.09 -0.08 -0.04 3.93 3.99 1yvyA1 GLY 427 H 0.04 0.10 -0.29 -0.55 8.43 7.73 1yvyA1 GLY 427 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 1yvyA1 GLY 427 HA3 0.03 -0.02 0.41 -0.51 4.01 3.93 1yvyA1 ALA 428 H 0.06 0.70 0.14 -0.55 8.40 8.75 1yvyA1 ALA 428 HA 0.06 0.47 0.68 -0.75 4.34 4.80 1yvyA1 ALA 428 HB3 0.19 -0.04 -0.07 -0.04 1.41 1.45 1yvyA1 LYS 429 H -0.02 0.44 0.32 -0.55 8.42 8.61 1yvyA1 LYS 429 HA -0.17 0.10 0.90 -0.75 4.32 4.40 1yvyA1 LYS 429 HB2 -0.04 0.02 0.14 -0.04 1.87 1.95 1yvyA1 LYS 429 HB3 -0.43 0.00 0.01 -0.04 1.79 1.33 1yvyA1 LYS 429 HG2 -0.08 -0.04 -0.02 -0.04 1.46 1.27 1yvyA1 LYS 429 HG3 -0.03 0.12 -0.44 -0.04 1.46 1.06 1yvyA1 LYS 429 HD2 0.07 0.03 -0.01 -0.04 1.69 1.74 1yvyA1 LYS 429 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 1yvyA1 LYS 429 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1yvyA1 LYS 429 HE3 0.01 0.08 -0.05 -0.04 2.99 2.99 1yvyA1 ALA 430 H -0.33 0.16 0.13 -0.55 8.40 7.82 1yvyA1 ALA 430 HA -0.41 0.51 0.97 -0.75 4.34 4.66 1yvyA1 ALA 430 HB3 -0.34 -0.03 -0.01 -0.04 1.41 0.99 1yvyA1 TYR 431 H -0.31 0.45 0.46 -0.55 8.29 8.33 1yvyA1 TYR 431 HA -0.13 0.30 1.08 -0.75 4.56 5.06 1yvyA1 TYR 431 HB2 -0.17 -0.03 0.09 -0.04 3.06 2.90 1yvyA1 TYR 431 HB3 -0.12 -0.04 -0.07 -0.04 2.98 2.70 1yvyA1 TYR 431 HD2 -0.13 0.00 -0.21 -0.04 7.15 6.77 1yvyA1 TYR 431 HE2 -0.07 0.03 -0.08 -0.04 6.85 6.69 1yvyA1 LEU 432 H -0.07 0.42 0.26 -0.55 8.37 8.42 1yvyA1 LEU 432 HA 0.13 0.23 0.89 -0.75 4.35 4.85 1yvyA1 LEU 432 HB2 -0.16 -0.04 0.04 -0.04 1.64 1.44 1yvyA1 LEU 432 HB3 -0.42 -0.05 0.18 -0.04 1.64 1.32 1yvyA1 LEU 432 HG -0.15 0.02 -0.28 -0.04 1.64 1.19 1yvyA1 LEU 432 HD13 0.23 0.05 -0.10 -0.04 0.93 1.08 1yvyA1 LEU 432 HD23 -0.63 -0.03 -0.08 -0.04 0.89 0.11 1yvyA1 VAL 433 H 0.08 0.80 0.31 -0.55 8.24 8.88 1yvyA1 VAL 433 HA -0.02 0.27 0.96 -0.75 4.13 4.58 1yvyA1 VAL 433 HB 0.04 -0.05 0.03 -0.04 2.12 2.10 1yvyA1 VAL 433 HG13 -0.00 0.04 -0.18 -0.04 0.97 0.79 1yvyA1 VAL 433 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1yvyA1 ASN 434 H -0.00 0.57 0.13 -0.55 8.53 8.68 1yvyA1 ASN 434 HA 0.09 0.24 1.06 -0.75 4.76 5.39 1yvyA1 ASN 434 HB2 0.08 -0.03 -0.19 -0.04 2.88 2.71 1yvyA1 ASN 434 HB3 0.05 0.10 -0.20 -0.04 2.79 2.70 1yvyA1 ASN 434 HD21 0.20 0.22 -0.03 -0.04 7.03 7.38 1yvyA1 ASN 434 HD22 0.12 0.15 -0.20 -0.04 7.74 7.77 1yvyA1 THR 435 H 0.03 0.45 0.24 -0.55 8.28 8.46 1yvyA1 THR 435 HA -0.07 0.13 0.67 -0.75 4.39 4.36 1yvyA1 THR 435 HB -0.09 -0.04 0.14 -0.04 4.32 4.28 1yvyA1 THR 435 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1yvyA1 GLY 436 H 0.00 0.03 -0.39 -0.55 8.43 7.53 1yvyA1 GLY 436 HA2 -0.67 0.18 0.57 -0.51 4.01 3.59 1yvyA1 GLY 436 HA3 0.14 -0.22 0.27 -0.51 4.01 3.69 1yvyA1 TRP 437 H 0.64 0.32 0.02 -0.55 7.97 8.40 1yvyA1 TRP 437 HA 0.03 0.08 0.88 -0.75 4.62 4.86 1yvyA1 TRP 437 HB2 0.06 0.07 -0.05 -0.04 3.23 3.28 1yvyA1 TRP 437 HB3 0.03 -0.03 -0.11 -0.04 3.23 3.08 1yvyA1 TRP 437 HD1 0.00 0.14 -0.77 -0.04 7.22 6.55 1yvyA1 TRP 437 HE1 -0.00 -0.06 -0.02 -0.04 10.20 10.08 1yvyA1 TRP 437 HE3 0.05 0.01 -0.54 -0.04 7.59 7.08 1yvyA1 TRP 437 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.37 1yvyA1 TRP 437 HZ3 0.01 0.04 -0.24 -0.04 7.13 6.90 1yvyA1 TRP 437 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.16 1yvyA1 ASN 438 H 0.25 0.13 -0.05 -0.55 8.53 8.32 1yvyA1 ASN 438 HA 0.19 0.31 0.74 -0.75 4.76 5.24 1yvyA1 ASN 438 HB2 0.05 0.00 0.01 -0.04 2.88 2.90 1yvyA1 ASN 438 HB3 -0.02 -0.37 0.26 -0.04 2.79 2.62 1yvyA1 ASN 438 HD21 0.03 0.18 -0.04 -0.04 7.03 7.15 1yvyA1 ASN 438 HD22 0.01 -0.12 -0.03 -0.04 7.74 7.56 1yvyA1 GLY 439 H -0.22 0.12 0.14 -0.55 8.43 7.92 1yvyA1 GLY 439 HA2 -0.92 0.17 0.64 -0.51 4.01 3.39 1yvyA1 GLY 439 HA3 -1.25 0.13 0.09 -0.51 4.01 2.48 1yvyA1 THR 440 H -0.10 -0.03 0.04 -0.55 8.28 7.65 1yvyA1 THR 440 HA -0.04 0.12 0.38 -0.75 4.39 4.10 1yvyA1 THR 440 HB 0.03 -0.02 -0.02 -0.04 4.32 4.27 1yvyA1 THR 440 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 1yvyA1 GLY 441 H 0.06 0.09 -0.71 -0.55 8.43 7.32 1yvyA1 GLY 441 HA2 0.06 0.08 0.21 -0.51 4.01 3.85 1yvyA1 GLY 441 HA3 0.05 0.16 0.63 -0.51 4.01 4.33 1yvyA1 LYS 442 H 0.10 0.09 -0.71 -0.55 8.42 7.35 1yvyA1 LYS 442 HA 0.23 0.07 0.48 -0.75 4.32 4.34 1yvyA1 LYS 442 HB2 0.06 0.05 -0.02 -0.04 1.87 1.92 1yvyA1 LYS 442 HB3 0.07 0.02 0.01 -0.04 1.79 1.85 1yvyA1 LYS 442 HG2 0.04 0.03 -0.07 -0.04 1.46 1.42 1yvyA1 LYS 442 HG3 0.05 -0.08 -0.12 -0.04 1.46 1.27 1yvyA1 LYS 442 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.53 1yvyA1 LYS 442 HD3 0.01 0.08 -0.11 -0.04 1.68 1.62 1yvyA1 LYS 442 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1yvyA1 LYS 442 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1yvyA1 ARG 443 H 0.13 0.07 0.09 -0.55 8.46 8.20 1yvyA1 ARG 443 HA -0.91 0.03 0.32 -0.75 4.34 3.03 1yvyA1 ARG 443 HB2 -0.61 -0.05 0.06 -0.04 1.90 1.26 1yvyA1 ARG 443 HB3 -0.27 -0.09 0.03 -0.04 1.80 1.43 1yvyA1 ARG 443 HG2 -0.49 0.17 -0.10 -0.04 1.67 1.21 1yvyA1 ARG 443 HG3 -1.24 0.22 0.01 -0.04 1.67 0.63 1yvyA1 ARG 443 HD2 -1.02 -0.10 -0.00 -0.04 3.22 2.06 1yvyA1 ARG 443 HD3 -0.36 -0.10 0.00 -0.04 3.22 2.72 1yvyA1 ILE 444 H -0.36 0.80 0.30 -0.55 8.25 8.45 1yvyA1 ILE 444 HA -0.08 -0.09 0.34 -0.75 4.18 3.59 1yvyA1 ILE 444 HB -0.15 0.10 -0.04 -0.04 1.89 1.76 1yvyA1 ILE 444 HG12 -0.02 -0.12 -0.12 -0.04 1.49 1.18 1yvyA1 ILE 444 HG13 -0.07 0.08 -0.28 -0.04 1.21 0.89 1yvyA1 ILE 444 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.74 1yvyA1 ILE 444 HD13 -0.00 0.08 -0.14 -0.04 0.88 0.78 1yvyA1 SER 445 H -0.06 0.04 0.17 -0.55 8.46 8.06 1yvyA1 SER 445 HA -0.07 0.14 0.43 -0.75 4.49 4.24 1yvyA1 SER 445 HB2 -0.04 0.02 0.15 -0.04 3.95 4.03 1yvyA1 SER 445 HB3 -0.04 0.10 0.18 -0.04 3.93 4.13 1yvyA1 ILE 446 H -0.06 0.19 0.21 -0.55 8.25 8.05 1yvyA1 ILE 446 HA -0.07 0.16 0.46 -0.75 4.18 3.98 1yvyA1 ILE 446 HB -0.05 -0.03 0.09 -0.04 1.89 1.87 1yvyA1 ILE 446 HG12 -0.08 0.09 0.05 -0.04 1.49 1.51 1yvyA1 ILE 446 HG13 -0.08 -0.01 0.12 -0.04 1.21 1.20 1yvyA1 ILE 446 HG23 -0.05 0.02 -0.01 -0.04 0.93 0.85 1yvyA1 ILE 446 HD13 -0.05 0.01 0.03 -0.04 0.88 0.82 1yvyA1 LYS 447 H -0.04 0.02 -0.18 -0.55 8.42 7.66 1yvyA1 LYS 447 HA -0.04 0.15 0.42 -0.75 4.32 4.10 1yvyA1 ASP 448 H -0.04 0.08 -0.37 -0.55 8.40 7.52 1yvyA1 ASP 448 HA -0.03 0.19 0.54 -0.75 4.63 4.57 1yvyA1 ASP 448 HB2 -0.04 0.14 0.13 -0.04 2.71 2.89 1yvyA1 ASP 448 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.62 1yvyA1 THR 449 H -0.05 0.49 -0.03 -0.55 8.28 8.14 1yvyA1 THR 449 HA -0.04 0.09 0.35 -0.75 4.39 4.04 1yvyA1 THR 449 HB -0.05 0.08 0.03 -0.04 4.32 4.33 1yvyA1 THR 449 HG23 -0.06 0.05 0.09 -0.04 1.22 1.26 1yvyA1 ARG 450 H -0.04 0.51 -0.17 -0.55 8.46 8.21 1yvyA1 ARG 450 HA -0.01 0.06 0.36 -0.75 4.34 3.99 1yvyA1 ARG 450 HB2 -0.04 0.07 0.13 -0.04 1.90 2.02 1yvyA1 ARG 450 HB3 -0.03 0.03 0.04 -0.04 1.80 1.79 1yvyA1 ARG 450 HG2 -0.03 -0.05 -0.04 -0.04 1.67 1.51 1yvyA1 ARG 450 HG3 -0.03 0.05 0.04 -0.04 1.67 1.69 1yvyA1 ARG 450 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.07 1yvyA1 ARG 450 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1yvyA1 GLY 451 H -0.03 0.25 -0.62 -0.55 8.43 7.48 1yvyA1 GLY 451 HA2 -0.03 -0.02 0.50 -0.51 4.01 3.95 1yvyA1 GLY 451 HA3 -0.03 0.26 0.30 -0.51 4.01 4.02 1yvyA1 ILE 452 H -0.04 0.39 -0.31 -0.55 8.25 7.74 1yvyA1 ILE 452 HA -0.07 -0.00 0.34 -0.75 4.18 3.69 1yvyA1 ILE 452 HB -0.05 0.22 0.14 -0.04 1.89 2.16 1yvyA1 ILE 452 HG12 -0.05 -0.07 -0.14 -0.04 1.49 1.19 1yvyA1 ILE 452 HG13 -0.04 0.33 -0.04 -0.04 1.21 1.41 1yvyA1 ILE 452 HG23 -0.09 -0.00 -0.24 -0.04 0.93 0.55 1yvyA1 ILE 452 HD13 -0.04 -0.04 -0.22 -0.04 0.88 0.53 1yvyA1 ILE 453 H -0.03 0.48 -0.19 -0.55 8.25 7.96 1yvyA1 ILE 453 HA -0.05 0.04 0.35 -0.75 4.18 3.76 1yvyA1 ILE 453 HB 0.02 0.13 0.14 -0.04 1.89 2.14 1yvyA1 ILE 453 HG12 0.02 0.14 -0.06 -0.04 1.49 1.56 1yvyA1 ILE 453 HG13 0.11 0.03 -0.04 -0.04 1.21 1.27 1yvyA1 ILE 453 HG23 0.15 0.02 -0.13 -0.04 0.93 0.93 1yvyA1 ILE 453 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 1yvyA1 ASP 454 H -0.03 0.47 -0.27 -0.55 8.40 8.02 1yvyA1 ASP 454 HA -0.02 -0.00 0.40 -0.75 4.63 4.25 1yvyA1 ASP 454 HB2 -0.04 0.26 0.15 -0.04 2.71 3.05 1yvyA1 ASP 454 HB3 -0.03 -0.09 -0.00 -0.04 2.70 2.53 1yvyA1 ALA 455 H -0.07 0.47 -0.40 -0.55 8.40 7.85 1yvyA1 ALA 455 HA -0.07 -0.10 0.33 -0.75 4.34 3.75 1yvyA1 ALA 455 HB3 -0.09 0.06 0.01 -0.04 1.41 1.35 1yvyA1 ILE 456 H -0.14 0.37 -0.62 -0.55 8.25 7.32 1yvyA1 ILE 456 HA -0.34 0.03 0.49 -0.75 4.18 3.61 1yvyA1 ILE 456 HB -0.17 0.16 0.13 -0.04 1.89 1.96 1yvyA1 ILE 456 HG12 -0.27 0.36 0.01 -0.04 1.49 1.54 1yvyA1 ILE 456 HG13 -0.30 -0.07 -0.09 -0.04 1.21 0.71 1yvyA1 ILE 456 HG23 -0.29 -0.01 -0.16 -0.04 0.93 0.42 1yvyA1 ILE 456 HD13 -1.11 -0.03 -0.15 -0.04 0.88 -0.45 1yvyA1 LEU 457 H -0.07 0.50 0.04 -0.55 8.37 8.31 1yvyA1 LEU 457 HA -0.03 0.11 0.46 -0.75 4.35 4.13 1yvyA1 LEU 457 HB2 -0.01 -0.06 0.16 -0.04 1.64 1.68 1yvyA1 LEU 457 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 1yvyA1 LEU 457 HG 0.01 0.31 0.02 -0.04 1.64 1.94 1yvyA1 LEU 457 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 1yvyA1 LEU 457 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1yvyA1 ASP 458 H -0.04 0.59 0.11 -0.55 8.40 8.51 1yvyA1 ASP 458 HA -0.02 0.05 0.37 -0.75 4.63 4.27 1yvyA1 ASP 458 HB2 -0.02 -0.04 0.12 -0.04 2.71 2.73 1yvyA1 ASP 458 HB3 -0.02 0.01 0.13 -0.04 2.70 2.77 1yvyA1 GLY 459 H -0.05 0.18 -1.20 -0.55 8.43 6.82 1yvyA1 GLY 459 HA2 -0.03 0.15 0.25 -0.51 4.01 3.88 1yvyA1 GLY 459 HA3 -0.01 0.10 0.42 -0.51 4.01 4.00 1yvyA1 SER 460 H -0.04 0.09 -0.45 -0.55 8.46 7.52 1yvyA1 SER 460 HA -0.02 0.07 0.39 -0.75 4.49 4.18 1yvyA1 SER 460 HB2 -0.03 -0.06 0.10 -0.04 3.95 3.91 1yvyA1 SER 460 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 1yvyA1 ILE 461 H -0.07 0.48 -0.37 -0.55 8.25 7.74 1yvyA1 ILE 461 HA -0.05 0.02 0.48 -0.75 4.18 3.88 1yvyA1 ILE 461 HB -0.17 -0.02 -0.15 -0.04 1.89 1.51 1yvyA1 ILE 461 HG12 -0.03 0.03 0.04 -0.04 1.49 1.48 1yvyA1 ILE 461 HG13 -0.08 -0.04 0.03 -0.04 1.21 1.09 1yvyA1 ILE 461 HG23 -0.22 0.02 -0.19 -0.04 0.93 0.50 1yvyA1 ILE 461 HD13 -0.29 -0.00 -0.15 -0.04 0.88 0.40 1yvyA1 ASP 462 H -0.01 0.48 -0.44 -0.55 8.40 7.88 1yvyA1 ASP 462 HA 0.04 0.10 0.52 -0.75 4.63 4.53 1yvyA1 ASP 462 HB2 0.01 0.11 0.13 -0.04 2.71 2.91 1yvyA1 ASP 462 HB3 0.02 -0.06 0.04 -0.04 2.70 2.66 1yvyA1 THR 463 H -0.01 0.20 -0.16 -0.55 8.28 7.76 1yvyA1 THR 463 HA 0.00 0.16 0.70 -0.75 4.39 4.50 1yvyA1 THR 463 HB -0.01 -0.07 0.04 -0.04 4.32 4.25 1yvyA1 THR 463 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 1yvyA1 ALA 464 H -0.01 0.11 -0.23 -0.55 8.40 7.73 1yvyA1 ALA 464 HA -0.01 -0.09 0.47 -0.75 4.34 3.96 1yvyA1 ALA 464 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 1yvyA1 ASN 465 H -0.01 -0.02 0.22 -0.55 8.53 8.18 1yvyA1 ASN 465 HA 0.00 0.14 0.47 -0.75 4.76 4.62 1yvyA1 ASN 465 HB2 -0.01 -0.08 0.11 -0.04 2.88 2.87 1yvyA1 ASN 465 HB3 -0.00 0.00 0.19 -0.04 2.79 2.94 1yvyA1 ASN 465 HD21 -0.01 0.00 0.04 -0.04 7.03 7.03 1yvyA1 ASN 465 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.71 1yvyA1 THR 466 H 0.00 0.08 0.15 -0.55 8.28 7.96 1yvyA1 THR 466 HA 0.01 0.57 1.09 -0.75 4.39 5.30 1yvyA1 THR 466 HB 0.02 -0.21 0.17 -0.04 4.32 4.25 1yvyA1 THR 466 HG23 0.02 0.03 -0.18 -0.04 1.22 1.05 1yvyA1 ALA 467 H 0.01 -0.02 0.20 -0.55 8.40 8.05 1yvyA1 ALA 467 HA -0.00 0.07 0.54 -0.75 4.34 4.19 1yvyA1 ALA 467 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1yvyA1 THR 468 H 0.03 -0.08 0.21 -0.55 8.28 7.88 1yvyA1 THR 468 HA 0.06 0.48 0.62 -0.75 4.39 4.80 1yvyA1 THR 468 HB 0.00 0.21 0.50 -0.04 4.32 4.99 1yvyA1 THR 468 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1yvyA1 ILE 469 H 0.09 0.33 0.22 -0.55 8.25 8.34 1yvyA1 ILE 469 HA 0.01 0.25 0.96 -0.75 4.18 4.65 1yvyA1 ILE 469 HB 0.26 -0.17 0.12 -0.04 1.89 2.06 1yvyA1 ILE 469 HG12 -0.03 0.11 -0.11 -0.04 1.49 1.42 1yvyA1 ILE 469 HG13 0.08 -0.14 -0.43 -0.04 1.21 0.68 1yvyA1 ILE 469 HG23 0.25 0.06 -0.05 -0.04 0.93 1.14 1yvyA1 ILE 469 HD13 0.09 0.02 -0.01 -0.04 0.88 0.94 1yvyA1 PRO 470 HA -0.13 0.07 0.37 -0.51 4.44 4.23 1yvyA1 PRO 470 HB2 -0.30 0.02 -0.01 -0.04 2.28 1.95 1yvyA1 PRO 470 HB3 -0.47 0.03 0.10 -0.04 2.02 1.65 1yvyA1 PRO 470 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1yvyA1 PRO 470 HG3 -0.09 0.08 0.06 -0.04 2.03 2.03 1yvyA1 PRO 470 HD2 0.03 0.09 0.18 -0.04 3.68 3.93 1yvyA1 PRO 470 HD3 -0.03 0.28 0.21 -0.04 3.65 4.06 1yvyA1 TYR 471 H -0.32 0.17 0.10 -0.55 8.29 7.69 1yvyA1 TYR 471 HA -0.16 0.05 0.39 -0.75 4.56 4.08 1yvyA1 TYR 471 HB2 -0.10 0.08 0.26 -0.04 3.06 3.26 1yvyA1 TYR 471 HB3 -0.37 0.04 -0.01 -0.04 2.98 2.59 1yvyA1 TYR 471 HD2 0.10 0.09 -0.14 -0.04 7.15 7.16 1yvyA1 TYR 471 HE2 0.19 0.00 -0.04 -0.04 6.85 6.97 1yvyA1 PHE 472 H 0.19 0.48 0.21 -0.55 8.34 8.67 1yvyA1 PHE 472 HA -0.37 0.09 0.46 -0.75 4.62 4.05 1yvyA1 PHE 472 HB2 -0.49 0.04 0.04 -0.04 3.15 2.69 1yvyA1 PHE 472 HB3 -1.92 -0.02 -0.05 -0.04 3.06 1.03 1yvyA1 PHE 472 HD2 -0.17 0.05 -0.01 -0.04 7.28 7.11 1yvyA1 PHE 472 HE2 -0.59 -0.01 -0.06 -0.04 7.38 6.68 1yvyA1 PHE 472 HZ -0.15 -0.08 -0.20 -0.04 7.32 6.85 1yvyA1 ASN 473 H -0.03 0.23 -0.38 -0.55 8.53 7.80 1yvyA1 ASN 473 HA -0.02 0.04 0.27 -0.75 4.76 4.30 1yvyA1 ASN 473 HB2 -0.09 0.18 -0.07 -0.04 2.88 2.86 1yvyA1 ASN 473 HB3 -0.03 -0.05 0.12 -0.04 2.79 2.78 1yvyA1 ASN 473 HD21 -0.11 -0.05 -0.08 -0.04 7.03 6.75 1yvyA1 ASN 473 HD22 -0.13 0.04 -0.16 -0.04 7.74 7.44 1yvyA1 PHE 474 H 0.11 0.14 0.07 -0.55 8.34 8.10 1yvyA1 PHE 474 HA 0.04 0.23 0.66 -0.75 4.62 4.79 1yvyA1 PHE 474 HB2 0.07 -0.05 0.02 -0.04 3.15 3.15 1yvyA1 PHE 474 HB3 0.02 0.02 -0.06 -0.04 3.06 3.00 1yvyA1 PHE 474 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 1yvyA1 PHE 474 HE2 -0.49 -0.03 -0.07 -0.04 7.38 6.75 1yvyA1 PHE 474 HZ -0.48 -0.03 -0.07 -0.04 7.32 6.70 1yvyA1 THR 475 H 0.17 0.25 0.09 -0.55 8.28 8.24 1yvyA1 THR 475 HA 0.07 -0.01 0.96 -0.75 4.39 4.66 1yvyA1 THR 475 HB 0.06 0.16 0.25 -0.04 4.32 4.74 1yvyA1 THR 475 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.15 1yvyA1 VAL 476 H 0.04 -0.04 0.15 -0.55 8.24 7.84 1yvyA1 VAL 476 HA 0.01 0.30 1.11 -0.75 4.13 4.79 1yvyA1 VAL 476 HB -0.01 0.20 0.01 -0.04 2.12 2.28 1yvyA1 VAL 476 HG13 0.00 0.12 -0.01 -0.04 0.97 1.04 1yvyA1 VAL 476 HG23 0.01 -0.05 -0.11 -0.04 0.95 0.75 1yvyA1 PRO 477 HA -0.00 0.60 0.68 -0.51 4.44 5.20 1yvyA1 PRO 477 HB2 -0.02 0.09 -0.03 -0.04 2.28 2.28 1yvyA1 PRO 477 HB3 -0.01 0.12 0.04 -0.04 2.02 2.12 1yvyA1 PRO 477 HG2 -0.03 -0.04 0.02 -0.04 2.03 1.94 1yvyA1 PRO 477 HG3 -0.05 0.02 -0.02 -0.04 2.03 1.94 1yvyA1 PRO 477 HD2 -0.02 0.19 0.20 -0.04 3.68 4.00 1yvyA1 PRO 477 HD3 -0.00 0.13 0.07 -0.04 3.65 3.80 1yvyA1 THR 478 H -0.01 0.55 0.06 -0.55 8.28 8.33 1yvyA1 THR 478 HA -0.02 0.04 0.28 -0.75 4.39 3.94 1yvyA1 THR 478 HB -0.01 -0.05 0.03 -0.04 4.32 4.24 1yvyA1 THR 478 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 1yvyA1 GLU 479 H -0.02 0.15 -0.27 -0.55 8.60 7.93 1yvyA1 GLU 479 HA -0.02 0.14 0.77 -0.75 4.29 4.42 1yvyA1 LEU 480 H -0.02 0.23 0.03 -0.55 8.37 8.06 1yvyA1 LEU 480 HA -0.03 0.14 0.67 -0.75 4.35 4.37 1yvyA1 LEU 480 HB2 -0.04 -0.05 -0.13 -0.04 1.64 1.39 1yvyA1 LEU 480 HB3 -0.05 0.08 -0.23 -0.04 1.64 1.40 1yvyA1 LEU 480 HG -0.04 0.05 -0.44 -0.04 1.64 1.18 1yvyA1 LEU 480 HD13 -0.06 -0.00 -0.14 -0.04 0.93 0.68 1yvyA1 LEU 480 HD23 -0.06 0.04 0.04 -0.04 0.89 0.88 1yvyA1 LYS 481 H -0.03 0.18 0.02 -0.55 8.42 8.04 1yvyA1 LYS 481 HA -0.02 -0.02 0.43 -0.75 4.32 3.95 1yvyA1 GLY 482 H -0.02 0.09 0.20 -0.55 8.43 8.15 1yvyA1 GLY 482 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.74 1yvyA1 GLY 482 HA3 -0.03 0.16 0.58 -0.51 4.01 4.21 1yvyA1 VAL 483 H -0.03 0.36 -0.03 -0.55 8.24 7.99 1yvyA1 VAL 483 HA -0.03 0.09 0.79 -0.75 4.13 4.23 1yvyA1 VAL 483 HB -0.03 0.04 -0.17 -0.04 2.12 1.91 1yvyA1 VAL 483 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 1yvyA1 VAL 483 HG23 -0.04 0.06 -0.53 -0.04 0.95 0.40 1yvyA1 ASP 484 H -0.02 0.12 0.07 -0.55 8.40 8.02 1yvyA1 ASP 484 HA -0.02 0.06 0.47 -0.75 4.63 4.39 1yvyA1 THR 485 H -0.02 0.16 0.27 -0.55 8.28 8.14 1yvyA1 THR 485 HA -0.02 0.15 0.35 -0.75 4.39 4.11 1yvyA1 THR 485 HB -0.01 -0.07 0.10 -0.04 4.32 4.30 1yvyA1 THR 485 HG23 -0.02 0.08 0.09 -0.04 1.22 1.34 1yvyA1 LYS 486 H -0.01 -0.04 -0.39 -0.55 8.42 7.43 1yvyA1 LYS 486 HA -0.01 0.12 0.40 -0.75 4.32 4.06 1yvyA1 ILE 487 H -0.01 0.15 -0.20 -0.55 8.25 7.63 1yvyA1 ILE 487 HA -0.00 0.08 0.32 -0.75 4.18 3.81 1yvyA1 ILE 487 HB -0.01 -0.12 0.06 -0.04 1.89 1.77 1yvyA1 ILE 487 HG12 -0.00 0.08 -0.11 -0.04 1.49 1.42 1yvyA1 ILE 487 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.14 1yvyA1 ILE 487 HG23 -0.02 0.14 -0.11 -0.04 0.93 0.89 1yvyA1 ILE 487 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1yvyA1 LEU 488 H -0.02 0.22 -0.40 -0.55 8.37 7.63 1yvyA1 LEU 488 HA -0.02 -0.04 0.21 -0.75 4.35 3.75 1yvyA1 LEU 488 HB2 -0.02 0.18 0.01 -0.04 1.64 1.77 1yvyA1 LEU 488 HB3 -0.02 0.02 -0.13 -0.04 1.64 1.46 1yvyA1 LEU 488 HG -0.02 0.15 -0.20 -0.04 1.64 1.53 1yvyA1 LEU 488 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.73 1yvyA1 LEU 488 HD23 -0.02 -0.09 -0.16 -0.04 0.89 0.58 1yvyA1 ASP 489 H -0.02 0.27 -0.51 -0.55 8.40 7.59 1yvyA1 ASP 489 HA -0.04 0.23 0.97 -0.75 4.63 5.03 1yvyA1 ASP 489 HB2 -0.05 0.07 -0.06 -0.04 2.71 2.62 1yvyA1 ASP 489 HB3 -0.06 -0.07 0.10 -0.04 2.70 2.63 1yvyA1 PRO 490 HA 0.12 0.09 0.33 -0.51 4.44 4.47 1yvyA1 PRO 490 HB2 0.51 0.06 -0.09 -0.04 2.28 2.72 1yvyA1 PRO 490 HB3 0.29 0.13 -0.34 -0.04 2.02 2.05 1yvyA1 PRO 490 HG2 -0.51 -0.10 0.04 -0.04 2.03 1.41 1yvyA1 PRO 490 HG3 0.21 0.11 0.02 -0.04 2.03 2.32 1yvyA1 PRO 490 HD2 -0.10 0.04 0.22 -0.04 3.68 3.80 1yvyA1 PRO 490 HD3 0.03 0.19 0.14 -0.04 3.65 3.97 1yvyA1 ARG 491 H -0.37 0.09 -0.29 -0.55 8.46 7.34 1yvyA1 ARG 491 HA -0.08 0.06 0.40 -0.75 4.34 3.97 1yvyA1 ARG 491 HB2 -0.18 0.03 0.02 -0.04 1.90 1.72 1yvyA1 ARG 491 HB3 -0.15 -0.05 0.02 -0.04 1.80 1.58 1yvyA1 ARG 491 HG2 -1.48 0.01 -0.00 -0.04 1.67 0.16 1yvyA1 ARG 491 HG3 -0.62 0.02 0.04 -0.04 1.67 1.06 1yvyA1 ARG 491 HD2 -0.21 0.01 0.01 -0.04 3.22 2.99 1yvyA1 ARG 491 HD3 -0.29 -0.04 0.02 -0.04 3.22 2.88 1yvyA1 ASN 492 H -0.06 0.15 -0.14 -0.55 8.53 7.94 1yvyA1 ASN 492 HA 0.01 0.02 0.31 -0.75 4.76 4.35 1yvyA1 ASN 492 HB2 -0.01 0.34 0.12 -0.04 2.88 3.29 1yvyA1 ASN 492 HB3 -0.00 -0.09 0.07 -0.04 2.79 2.73 1yvyA1 ASN 492 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 1yvyA1 ASN 492 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.70 1yvyA1 THR 493 H 0.04 0.26 -0.63 -0.55 8.28 7.40 1yvyA1 THR 493 HA -0.02 0.14 0.64 -0.75 4.39 4.39 1yvyA1 THR 493 HB -0.03 0.07 0.03 -0.04 4.32 4.35 1yvyA1 THR 493 HG23 -0.08 0.09 0.05 -0.04 1.22 1.23 1yvyA1 TYR 494 H 0.17 0.75 -0.22 -0.55 8.29 8.45 1yvyA1 TYR 494 HA 0.10 0.12 0.85 -0.75 4.56 4.88 1yvyA1 TYR 494 HB2 0.15 0.17 0.06 -0.04 3.06 3.40 1yvyA1 TYR 494 HB3 0.15 -0.11 -0.08 -0.04 2.98 2.90 1yvyA1 TYR 494 HD2 0.20 0.06 0.06 -0.04 7.15 7.44 1yvyA1 TYR 494 HE2 0.32 0.17 -0.01 -0.04 6.85 7.29 1yvyA1 ALA 495 H 0.21 0.12 0.11 -0.55 8.40 8.29 1yvyA1 ALA 495 HA 0.09 0.10 0.37 -0.75 4.34 4.14 1yvyA1 ALA 495 HB3 0.09 -0.02 0.14 -0.04 1.41 1.58 1yvyA1 ASP 496 H 0.15 0.08 0.06 -0.55 8.40 8.13 1yvyA1 ASP 496 HA 0.09 0.29 0.93 -0.75 4.63 5.18 1yvyA1 ALA 497 H 0.09 0.26 0.12 -0.55 8.40 8.33 1yvyA1 ALA 497 HA 0.17 0.13 0.35 -0.75 4.34 4.23 1yvyA1 ALA 497 HB3 0.09 0.04 0.08 -0.04 1.41 1.57 1yvyA1 SER 498 H 0.10 0.02 -0.52 -0.55 8.46 7.51 1yvyA1 SER 498 HA 0.10 0.11 0.41 -0.75 4.49 4.35 1yvyA1 GLU 499 H 0.07 0.23 -0.11 -0.55 8.60 8.24 1yvyA1 GLU 499 HA -0.02 0.05 0.40 -0.75 4.29 3.97 1yvyA1 GLU 499 HB2 0.07 -0.04 0.14 -0.04 2.09 2.22 1yvyA1 GLU 499 HB3 0.07 0.12 0.17 -0.04 1.99 2.31 1yvyA1 GLU 499 HG2 -0.18 0.08 -0.26 -0.04 2.34 1.93 1yvyA1 GLU 499 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1yvyA1 TRP 500 H 0.01 0.22 -0.25 -0.55 7.97 7.41 1yvyA1 TRP 500 HA -0.72 0.12 0.35 -0.75 4.62 3.61 1yvyA1 TRP 500 HB2 -0.39 0.06 0.05 -0.04 3.23 2.91 1yvyA1 TRP 500 HB3 -0.09 0.10 0.09 -0.04 3.23 3.29 1yvyA1 TRP 500 HD1 0.19 0.20 -0.09 -0.04 7.22 7.48 1yvyA1 TRP 500 HE1 0.18 0.35 0.05 -0.04 10.20 10.74 1yvyA1 TRP 500 HE3 0.09 0.07 -0.12 -0.04 7.59 7.59 1yvyA1 TRP 500 HZ2 0.24 0.08 -0.03 -0.04 7.44 7.70 1yvyA1 TRP 500 HZ3 0.45 -0.03 -0.07 -0.04 7.13 7.44 1yvyA1 TRP 500 HH2 0.38 0.13 -0.06 -0.04 7.19 7.59 1yvyA1 GLU 501 H 0.19 0.42 -0.23 -0.55 8.60 8.44 1yvyA1 GLU 501 HA -0.55 -0.00 0.39 -0.75 4.29 3.37 1yvyA1 GLU 501 HB2 0.09 0.14 0.20 -0.04 2.09 2.47 1yvyA1 GLU 501 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.90 1yvyA1 GLU 501 HG2 0.71 -0.05 0.01 -0.04 2.34 2.98 1yvyA1 GLU 501 HG3 0.74 0.06 0.06 -0.04 2.34 3.16 1yvyA1 VAL 502 H -0.14 0.48 -0.22 -0.55 8.24 7.81 1yvyA1 VAL 502 HA -0.16 0.01 0.37 -0.75 4.13 3.59 1yvyA1 VAL 502 HB -0.10 0.16 0.21 -0.04 2.12 2.35 1yvyA1 VAL 502 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 1yvyA1 VAL 502 HG23 -0.04 0.07 0.02 -0.04 0.95 0.96 1yvyA1 LYS 503 H -0.24 0.50 -0.03 -0.55 8.42 8.09 1yvyA1 LYS 503 HA -0.07 0.01 0.43 -0.75 4.32 3.94 1yvyA1 LYS 503 HB2 -0.23 0.10 0.06 -0.04 1.87 1.76 1yvyA1 LYS 503 HB3 0.07 -0.03 0.04 -0.04 1.79 1.83 1yvyA1 LYS 503 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1yvyA1 LYS 503 HG3 -0.13 0.19 0.12 -0.04 1.46 1.61 1yvyA1 LYS 503 HD2 0.12 -0.08 -0.02 -0.04 1.69 1.66 1yvyA1 LYS 503 HD3 0.05 0.06 -0.04 -0.04 1.68 1.71 1yvyA1 LYS 503 HE2 0.24 0.03 0.07 -0.04 2.99 3.29 1yvyA1 LYS 503 HE3 0.13 -0.11 0.02 -0.04 2.99 2.99 1yvyA1 ALA 504 H -0.70 0.78 -0.12 -0.55 8.40 7.82 1yvyA1 ALA 504 HA -0.29 -0.06 0.35 -0.75 4.34 3.58 1yvyA1 ALA 504 HB3 -1.41 0.01 0.05 -0.04 1.41 0.01 1yvyA1 LYS 505 H -0.57 0.88 -0.10 -0.55 8.42 8.07 1yvyA1 LYS 505 HA -0.52 -0.04 0.39 -0.75 4.32 3.39 1yvyA1 ASP 506 H -0.23 0.41 -0.35 -0.55 8.40 7.69 1yvyA1 ASP 506 HA -0.11 0.03 0.50 -0.75 4.63 4.30 1yvyA1 ASP 506 HB2 -0.07 0.01 0.11 -0.04 2.71 2.72 1yvyA1 ASP 506 HB3 -0.09 0.12 0.26 -0.04 2.70 2.95 1yvyA1 LEU 507 H -0.18 0.85 0.13 -0.55 8.37 8.62 1yvyA1 LEU 507 HA -0.27 0.01 0.38 -0.75 4.35 3.71 1yvyA1 LEU 507 HB2 -0.37 0.01 0.06 -0.04 1.64 1.30 1yvyA1 LEU 507 HB3 0.06 0.07 0.10 -0.04 1.64 1.83 1yvyA1 LEU 507 HG 0.45 0.02 -0.27 -0.04 1.64 1.80 1yvyA1 LEU 507 HD13 -0.62 -0.01 -0.02 -0.04 0.93 0.24 1yvyA1 LEU 507 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1yvyA1 ALA 508 H -0.17 0.74 -0.14 -0.55 8.40 8.28 1yvyA1 ALA 508 HA -0.28 -0.03 0.34 -0.75 4.34 3.62 1yvyA1 ALA 508 HB3 -0.70 0.03 0.02 -0.04 1.41 0.72 1yvyA1 GLU 509 H -0.12 0.36 -0.55 -0.55 8.60 7.74 1yvyA1 GLU 509 HA -0.07 -0.02 0.47 -0.75 4.29 3.92 1yvyA1 GLU 509 HB2 -0.09 0.06 0.18 -0.04 2.09 2.20 1yvyA1 GLU 509 HB3 -0.07 0.26 0.27 -0.04 1.99 2.40 1yvyA1 GLU 509 HG2 -0.03 -0.03 -0.18 -0.04 2.34 2.06 1yvyA1 GLU 509 HG3 -0.04 -0.06 0.07 -0.04 2.34 2.26 1yvyA1 ARG 510 H 0.00 0.46 -0.11 -0.55 8.46 8.25 1yvyA1 ARG 510 HA -0.01 0.01 0.49 -0.75 4.34 4.08 1yvyA1 ARG 510 HB2 0.02 0.14 0.17 -0.04 1.90 2.19 1yvyA1 ARG 510 HB3 0.15 -0.06 0.05 -0.04 1.80 1.89 1yvyA1 ARG 510 HG2 0.05 -0.03 0.04 -0.04 1.67 1.69 1yvyA1 ARG 510 HG3 -0.02 0.14 0.03 -0.04 1.67 1.78 1yvyA1 ARG 510 HD2 -0.26 -0.06 -0.03 -0.04 3.22 2.83 1yvyA1 ARG 510 HD3 0.08 -0.03 0.02 -0.04 3.22 3.25 1yvyA1 PHE 511 H 0.28 0.42 -0.27 -0.55 8.34 8.22 1yvyA1 PHE 511 HA -0.18 0.02 0.44 -0.75 4.62 4.14 1yvyA1 PHE 511 HB2 -0.00 0.20 0.15 -0.04 3.15 3.45 1yvyA1 PHE 511 HB3 0.13 -0.02 -0.07 -0.04 3.06 3.05 1yvyA1 PHE 511 HD2 0.12 0.18 -0.08 -0.04 7.28 7.46 1yvyA1 PHE 511 HE2 -0.03 -0.06 -0.10 -0.04 7.38 7.14 1yvyA1 PHE 511 HZ -0.55 -0.05 -0.10 -0.04 7.32 6.58 1yvyA1 GLN 512 H 0.08 0.42 -0.12 -0.55 8.47 8.31 1yvyA1 GLN 512 HA 0.11 0.03 0.36 -0.75 4.36 4.10 1yvyA1 GLN 512 HB2 -0.01 0.10 0.11 -0.04 2.15 2.31 1yvyA1 GLN 512 HB3 0.01 -0.04 0.02 -0.04 2.02 1.98 1yvyA1 GLN 512 HG2 -0.05 -0.05 0.02 -0.04 2.40 2.28 1yvyA1 GLN 512 HG3 -0.05 0.33 0.14 -0.04 2.39 2.77 1yvyA1 GLN 512 HE21 -0.10 -0.04 -0.03 -0.04 6.97 6.76 1yvyA1 GLN 512 HE22 -0.15 0.01 -0.04 -0.04 7.69 7.46 1yvyA1 LYS 513 H -0.03 0.42 -0.21 -0.55 8.42 8.04 1yvyA1 LYS 513 HA -0.02 0.03 0.44 -0.75 4.32 4.02 1yvyA1 ASN 514 H -0.24 0.50 -0.08 -0.55 8.53 8.17 1yvyA1 ASN 514 HA -0.20 0.02 0.47 -0.75 4.76 4.30 1yvyA1 ASN 514 HB2 -0.73 -0.03 0.14 -0.04 2.88 2.21 1yvyA1 ASN 514 HB3 -0.97 0.09 0.18 -0.04 2.79 2.05 1yvyA1 ASN 514 HD21 -0.11 0.01 -0.07 -0.04 7.03 6.81 1yvyA1 ASN 514 HD22 -0.42 0.05 -0.26 -0.04 7.74 7.07 1yvyA1 PHE 515 H 0.02 0.59 -0.22 -0.55 8.34 8.17 1yvyA1 PHE 515 HA -0.05 0.04 0.43 -0.75 4.62 4.28 1yvyA1 PHE 515 HB2 -0.17 0.09 0.08 -0.04 3.15 3.11 1yvyA1 PHE 515 HB3 0.01 0.04 0.01 -0.04 3.06 3.08 1yvyA1 PHE 515 HD2 -0.41 0.02 -0.06 -0.04 7.28 6.78 1yvyA1 PHE 515 HE2 -0.34 -0.00 -0.00 -0.04 7.38 6.99 1yvyA1 PHE 515 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.16 1yvyA1 LYS 516 H 0.02 0.36 -0.71 -0.55 8.42 7.53 1yvyA1 LYS 516 HA 0.06 -0.00 0.38 -0.75 4.32 4.00 1yvyA1 LYS 517 H -0.16 0.28 -0.11 -0.55 8.42 7.88 1yvyA1 LYS 517 HA -0.15 0.04 0.41 -0.75 4.32 3.87 1yvyA1 LYS 517 HB2 -0.81 -0.02 0.12 -0.04 1.87 1.12 1yvyA1 LYS 517 HB3 -0.41 0.04 0.20 -0.04 1.79 1.57 1yvyA1 LYS 517 HG2 -0.37 0.26 0.15 -0.04 1.46 1.46 1yvyA1 LYS 517 HG3 -1.44 -0.06 -0.10 -0.04 1.46 -0.17 1yvyA1 LYS 517 HD2 -1.81 -0.06 0.08 -0.04 1.69 -0.14 1yvyA1 LYS 517 HD3 -0.55 -0.02 0.13 -0.04 1.68 1.20 1yvyA1 LYS 517 HE2 -0.20 0.19 0.16 -0.04 2.99 3.09 1yvyA1 LYS 517 HE3 -0.36 -0.06 0.05 -0.04 2.99 2.59 1yvyA1 PHE 518 H -0.02 0.33 -0.72 -0.55 8.34 7.37 1yvyA1 PHE 518 HA -0.02 0.09 0.46 -0.75 4.62 4.40 1yvyA1 PHE 518 HB2 -1.40 0.25 0.11 -0.04 3.15 2.06 1yvyA1 PHE 518 HB3 -0.64 -0.10 0.06 -0.04 3.06 2.34 1yvyA1 PHE 518 HD2 -0.35 -0.02 0.02 -0.04 7.28 6.88 1yvyA1 PHE 518 HE2 -0.15 -0.04 0.01 -0.04 7.38 7.17 1yvyA1 PHE 518 HZ 0.12 -0.07 0.08 -0.04 7.32 7.40